HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 19-MAR-09 3GOR COMPND PUTATIVE METAL-DEPENDENT HYDROLASE; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 1422; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR D.R.COOPER,K.GRELEWSKA,Z.S.DEREWENDA,INTEGRATED CENTER FOR AUTHOR 2 STRUCTURE AND FUNCTION INNOVATION (ISFI) HET MSE A 1 8 HET MSE A 19 8 HET MSE A 39 8 HET MSE A 48 8 HET MSE A 96 8 HET MSE A 115 8 HET MSE A 125 8 HET MSE A 142 8 HET MSE B 1 8 HET MSE B 19 8 HET MSE B 39 8 HET MSE B 48 8 HET MSE B 96 8 HET MSE B 115 8 HET MSE B 125 8 HET MSE B 142 8 HET MSE C 1 8 HET MSE C 19 8 HET MSE C 39 8 HET MSE C 48 8 HET MSE C 96 8 HET MSE C 115 8 HET MSE C 125 8 HET MSE C 142 8 HET MSE D 19 8 HET MSE D 39 8 HET MSE D 48 8 HET MSE D 96 8 HET MSE D 115 8 HET MSE D 125 8 HET MSE D 142 8 HET NI A 200 1 HET NI B 200 1 HET NI C 200 1 HET NI D 200 1 SITE 1 AC1 3 HIS A 47 HIS A 127 HIS A 131 SITE 1 AC2 5 SER B -2 HIS B 47 HIS B 127 HIS B 131 SITE 1 AC3 4 SER C -2 HIS C 47 HIS C 127 HIS C 131 SITE 1 AC4 4 SER A -2 HIS D 47 HIS D 127 HIS D 131 mSER.A -2 8.85 79.22 52.43 9.83 79.15 52.22 6.87 78.08 53.39 5.71 78.06 53.81 7.43 79.33 52.72 6.62 79.69 51.47 2 0 -34.48-999 ?-999 ?-999 ? NI NI A 200s mASN.A -1 7.71 77.06 53.49 8.55 77.18 52.97 6.89 74.74 53.41 5.75 74.34 53.56 7.43 75.86 54.29 6.42 76.12 55.42 2 0 31.51-999 ?-999 ?-999 ? NI NI A 200 mALA.A 0 7.74 74.24 52.52 8.67 74.59 52.58 6.74 71.97 52.15 5.93 71.28 51.53 7.31 73.25 51.53 8.45 72.92 50.58 2 0 33.11-999 ?-999 ?-999 ? NI NI A 200 mMETA 1 7.16 71.66 53.38 7.81 72.31 53.78 5.59 70.68 55.05 5.12 69.72 55.66 6.68 70.45 54.03 7.81 69.71 54.72 2 0 29.88-999 ?-999 ?-999 ? NI NI A 200 mSER~A 2 5.20 71.93 55.26 5.64 72.63 54.69 4.56 71.38 57.45 3.79 70.52 57.90 4.18 72.22 56.26 2.80 71.78 55.79 2 0 28.34-999 ?-999 ?-999 ? NI NI A 200 mARG~A 3 5.77 71.57 57.94 6.33 72.26 57.49 5.30 71.07 60.26 4.72 70.17 60.86 6.17 70.76 59.07 7.62 71.01 59.43 2 0 25.15-999 ?-999 ?-999 ? NI NI A 200 mALA~A 4 5.20 72.35 60.61 5.75 72.98 60.05 3.00 72.10 61.61 2.52 71.48 62.55 4.36 72.75 61.72 4.23 74.26 61.78 2 0 23.50-999 ?-999 ?-999 ? NI NI A 200 mLYS~A 5 2.38 72.23 60.44 2.92 72.67 59.73 0.91 70.23 60.43 -0.08 69.72 60.93 1.01 71.75 60.25 0.47 72.19 58.89 2 0 24.90-999 ?-999 ?-999 ? NI NI A 200 mLYS~A 6 1.95 69.52 60.02 2.67 70.06 59.58 2.12 67.73 61.69 1.41 66.86 62.19 2.01 68.07 60.21 3.19 67.47 59.45 2 0 23.65-999 ?-999 ?-999 ? NI NI A 200 mTRP~A 7 3.02 68.43 62.38 3.54 69.09 61.85 1.93 68.53 64.56 1.55 67.82 65.48 3.21 68.22 63.80 4.35 69.09 64.34 3 0 20.07-999 ?-999 ?-999 ? NI NI A 200 mVAL~A 8 1.25 69.59 64.16 1.63 70.08 63.37 -1.00 68.88 64.71 -1.69 68.52 65.67 0.04 69.98 64.85 -0.51 71.30 64.31 3 0 20.37-999 ?-999 ?-999 ? NI NI A 200 mGLN~A 9 -1.10 68.32 63.51 -0.47 68.66 62.82 -1.74 66.06 64.12 -2.61 65.40 64.69 -2.09 67.29 63.28 -2.17 66.98 61.80 2 0 21.17-999 ?-999 ?-999 ? NI NI B 200 mTYR~A 10 -0.46 65.77 64.21 0.14 66.40 63.70 -0.28 64.89 66.45 -0.81 64.01 67.14 0.03 64.64 64.97 1.53 64.49 64.75 3 0 18.41-999 ?-999 ?-999 ? NI NI B 200 mPHE~A 11 0.02 66.09 66.91 0.44 66.69 66.24 -1.74 66.28 68.63 -2.08 65.60 69.59 -0.26 66.48 68.29 0.17 67.93 68.51 3 0 16.35-999 ?-999 ?-999 ? NI NI A 200 mLEU~A 12 -2.61 66.85 67.80 -2.19 67.30 67.01 -4.64 65.42 67.94 -5.64 65.13 68.59 -4.05 66.81 68.04 -4.78 67.75 67.09 3 0 18.43-999 ?-999 ?-999 ? NI NI A 200 mSER~A 13 -4.05 64.56 67.12 -3.24 64.90 66.65 -4.53 62.50 68.31 -5.31 61.58 68.57 -4.60 63.23 66.96 -3.82 62.46 65.90 2 0 16.05-999 ?-999 ?-999 ? NI NI B 200 mHIS~A 14 -3.57 62.91 69.14 -2.97 63.60 68.76 -4.10 63.25 71.57 -4.90 62.76 72.36 -3.44 62.38 70.50 -1.99 62.15 70.86 3 0 14.54-999 ?-999 ?-999 ? NI NI B 200 mARG~A 15 -3.77 64.53 71.58 -3.12 64.80 70.88 -5.88 65.47 72.56 -6.48 65.65 73.61 -4.34 65.45 72.56 -3.76 66.86 72.39 2 0 14.93-999 ?-999 ?-999 ? NI NI A 200 mHIS~A 16 -6.53 65.27 71.41 -5.94 65.16 70.61 -8.53 64.08 72.21 -9.56 64.21 72.88 -7.99 65.23 71.39 -8.54 65.09 69.96 3 0 17.87-999 ?-999 ?-999 ? NI NI B 200 mVAL~A 17 -7.86 62.94 72.15 -7.10 62.93 71.50 -7.98 62.13 74.44 -8.80 61.81 75.31 -8.23 61.80 72.97 -7.43 60.56 72.60 3 0 14.70-999 ?-999 ?-999 ? NI NI B 200 mTHR~A 18 -6.86 62.79 74.72 -6.28 62.99 73.93 -7.69 63.99 76.65 -8.13 63.78 77.78 -6.55 63.17 76.09 -5.26 63.97 76.17 2 0 14.34-999 ?-999 ?-999 ? NI NI A 200 mMETA 19 -8.19 64.90 75.84 -7.77 64.92 74.93 -10.57 65.06 76.46 -11.31 65.36 77.39 -9.25 65.80 76.25 -9.41 66.90 75.23 2 0 16.99-999 ?-999 ?-999 ? NI NI A 200 mGLU~A 20 -10.86 64.10 75.59 -10.19 63.99 74.86 -12.03 62.56 77.09 -13.02 62.50 77.82 -12.06 63.29 75.74 -12.16 62.29 74.60 2 0 18.02-999 ?-999 ?-999 ? NI NI B 200 mLEU~A 21 -10.86 62.03 77.43 -10.14 62.16 76.75 -10.84 62.28 79.87 -11.49 61.94 80.87 -10.67 61.33 78.69 -9.29 60.67 78.75 3 0 16.73-999 ?-999 ?-999 ? NI NI B 200 mILE~A 22 -10.26 63.47 79.75 -9.79 63.62 78.88 -11.78 64.83 81.16 -12.12 65.03 82.32 -10.34 64.45 80.83 -9.51 65.70 80.50 3 0 16.64-999 ?-999 ?-999 ? NI NI A 200 mHIS~A 23 -12.63 64.92 80.14 -12.21 64.74 79.25 -14.81 64.19 81.09 -15.82 64.49 81.72 -14.03 65.26 80.33 -14.71 65.57 78.99 3 0 20.43-999 ?-999 ?-999 ? NI NI A 200 mLYS~A 24 -14.34 62.95 81.05 -13.53 62.82 80.48 -14.64 61.93 83.31 -15.17 61.16 84.10 -14.98 61.89 81.82 -14.64 60.51 81.25 2 0 20.69-999 ?-999 ?-999 ? NI NI B 200 mILE~A 25 -13.75 62.84 83.70 -13.42 63.43 82.96 -14.01 64.07 85.82 -13.68 65.24 85.63 -13.31 62.95 85.09 -11.81 63.26 85.18 3 0 19.51-999 ?-999 ?-999 ? NI NI A 200 mASP~A 26 -14.98 63.71 86.66 -15.16 62.73 86.70 -14.90 65.11 88.68 -14.01 64.39 89.12 -15.69 64.72 87.44 -17.10 64.23 87.81 2 0 22.34-999 ?-999 ?-999 ? NI NI A 200 mGLU~A 27 -15.24 66.27 89.25 -16.01 66.73 88.79 -14.38 65.77 91.52 -13.40 65.80 92.27 -14.55 66.81 90.42 -15.31 68.02 90.98 2 0 22.35-999 ?-999 ?-999 ? NI NI A 200 mALA~A 28 -15.34 64.86 91.61 -16.05 64.93 90.91 -14.17 62.89 92.52 -13.75 62.27 93.50 -15.34 63.85 92.66 -16.65 63.07 92.66 2 0 23.57-999 ?-999 ?-999 ? NI NI A 200 mHIS~A 29 -13.64 62.77 91.30 -14.08 63.34 90.60 -11.20 62.59 90.77 -10.20 61.96 90.43 -12.52 61.87 91.04 -12.84 60.94 89.86 3 0 20.33-999 ?-999 ?-999 ? NI NI A 200 mTYR~A 30 -11.19 63.91 90.92 -12.07 64.31 91.20 -8.79 64.08 91.44 -7.66 64.08 90.96 -9.97 64.68 90.69 -10.17 66.14 91.13 3 0 17.96-999 ?-999 ?-999 ? NI NI A 200 mASP.A 31 -9.04 63.58 92.65 -10.01 63.59 92.91 -7.87 61.53 93.47 -7.22 60.93 94.33 -7.97 63.06 93.49 -8.11 63.58 94.92 2 0 17.60-999 ?-999 ?-999 ? NI NI A 200 mTYR.A 32 -8.51 60.89 92.50 -9.05 61.48 91.90 -6.98 58.99 92.06 -6.24 59.67 91.36 -8.41 59.44 92.36 -9.36 58.96 91.27 3 0 17.62-999 ?-999 ?-999 ? NI NI A 200 mLYS.A 33 -6.59 57.84 92.61 -7.29 57.42 93.18 -5.41 55.74 92.31 -5.96 55.12 93.22 -5.27 57.25 92.38 -4.34 57.58 93.54 2 0 15.77-999 ?-999 ?-999 ? NI NI A 200 mPRO.A 34 -4.88 55.14 91.23 -4.43 55.76 90.59 -4.21 52.96 92.14 -4.59 51.87 92.57 -4.97 53.69 91.04 -4.25 53.46 89.71 3 0 16.41-999 ?-999 ?-999 ? NI NI A 200 mTHR.A 35 -3.12 53.57 92.58 -2.93 54.45 92.14 -1.91 54.07 94.61 -2.00 55.26 94.30 -2.28 52.98 93.62 -0.95 52.41 93.05 2 0 16.70-999 ?-999 ?-999 ? NI NI A 200 mPRO.A 36 -1.49 53.67 95.81 -1.41 52.68 95.92 0.00 55.54 96.47 0.12 56.65 96.99 -1.17 54.65 96.85 -0.81 53.77 98.06 3 0 17.67-999 ?-999 ?-999 ? NI NI A 200 mTHR.A 37 0.87 55.07 95.58 0.64 54.16 95.22 1.91 56.51 93.81 2.88 57.05 93.28 2.04 55.85 95.18 3.33 55.00 95.22 2 0 14.63-999 ?-999 ?-999 ? NI NI A 200 mSER.A 38 0.72 56.46 93.22 0.02 55.97 93.73 0.06 58.54 92.06 -0.48 58.93 93.10 0.51 57.08 91.91 -0.54 56.30 91.11 2 0 11.99-999 ?-999 ?-999 ? NI NI A 200 mMETA 39 0.28 59.33 91.02 0.88 58.93 90.32 -1.84 60.60 90.94 -2.43 59.62 90.50 -0.31 60.67 90.91 0.11 61.32 89.60 2 0 10.45-999 ?-999 ?-999 ? NI NI A 200 mTHR~A 40 -2.47 61.66 91.44 -1.89 62.34 91.89 -4.27 62.04 89.86 -3.43 62.50 89.09 -3.92 61.76 91.32 -4.50 62.89 92.17 2 0 13.12-999 ?-999 ?-999 ? NI NI A 200 mALA~A 41 -5.50 61.76 89.49 -6.07 61.34 90.20 -5.74 63.51 87.78 -5.29 63.82 86.68 -5.97 62.05 88.14 -7.42 61.71 88.03 2 0 13.16-999 ?-999 ?-999 ? NI NI A 200 mLYS~A 42 -6.03 64.42 88.70 -6.39 64.04 89.56 -4.35 66.16 88.25 -4.01 66.98 87.41 -5.82 65.84 88.44 -6.40 66.70 89.56 2 0 13.51-999 ?-999 ?-999 ? NI NI A 200 mGLN~A 43 -3.49 65.53 89.05 -3.91 64.90 89.70 -1.55 65.28 87.61 -0.76 65.96 86.96 -2.06 65.75 88.95 -1.33 65.04 90.08 2 0 10.61-999 ?-999 ?-999 ? NI NI A 200 mLEU~A 44 -2.01 64.10 87.19 -2.68 63.69 87.81 -1.97 64.36 84.74 -1.14 64.67 83.89 -1.59 63.49 85.94 -2.20 62.10 85.81 3 0 8.29-999 ?-999 ?-999 ? NI NI A 200 mALA~A 45 -3.23 64.76 84.70 -3.77 64.46 85.49 -3.08 66.90 83.54 -2.81 67.42 82.46 -3.77 65.56 83.61 -5.26 65.75 83.81 2 0 10.28-999 ?-999 ?-999 ? NI NI A 200 mTHR~A 46 -2.81 67.46 84.70 -3.07 66.92 85.50 -0.75 68.67 84.27 -0.28 69.50 83.49 -2.18 68.76 84.78 -2.20 69.26 86.22 2 0 10.44-999 ?-999 ?-999 ? NI NI A 200 mHIS~A 47 -0.06 67.62 84.70 -0.58 67.01 85.29 1.46 67.28 82.80 2.41 67.79 82.21 1.32 67.40 84.32 1.86 66.16 85.04 3 0 -6.86-999 ?-999 ?-999 ? NI NI A 200s mMETA 48 0.50 66.61 82.17 -0.21 66.24 82.77 0.35 67.78 80.00 1.09 68.10 79.07 0.51 66.45 80.71 -0.60 65.51 80.25 2 0 7.06-999 ?-999 ?-999 ? NI NI A 200 mLEU~A 49 -0.62 68.56 80.44 -1.14 68.18 81.20 0.31 70.76 79.97 0.75 71.34 78.99 -0.89 69.85 79.84 -2.10 70.50 80.50 3 0 10.46-999 ?-999 ?-999 ? NI NI A 200 mPHE~A 50 0.82 70.90 81.18 0.39 70.34 81.89 3.21 71.37 80.77 3.89 72.16 80.11 1.92 71.82 81.41 2.11 72.09 82.90 3 0 10.16-999 ?-999 ?-999 ? NI NI A 200 mSER~A 51 3.56 70.10 80.94 2.91 69.54 81.46 4.86 69.85 78.89 5.83 70.37 78.37 4.81 69.61 80.39 5.09 68.14 80.74 2 0 7.48-999 ?-999 ?-999 ? NI NI A 200 mPHE~A 52 3.78 69.52 78.19 3.01 69.15 78.72 3.92 71.16 76.35 4.68 71.51 75.43 3.79 69.70 76.75 2.57 69.07 76.07 3 0 9.60-999 ?-999 ?-999 ? NI NI A 200 mTYR~A 53 3.19 72.02 77.05 2.56 71.60 77.70 4.78 73.88 76.95 5.25 74.69 76.15 3.32 73.45 76.83 2.46 74.23 77.80 3 0 12.66-999 ?-999 ?-999 ? NI NI A 200 mASN~A 54 5.51 73.34 77.93 5.02 72.68 78.50 7.78 73.23 76.94 8.66 73.96 76.48 6.91 73.70 78.11 7.45 73.20 79.45 2 0 12.05-999 ?-999 ?-999 ? NI NI A 200 mPHE~A 55 7.55 72.01 76.47 6.86 71.49 76.99 8.04 72.43 74.10 8.99 72.85 73.44 8.25 71.51 75.30 7.76 70.11 74.93 3 0 11.84-999 ?-999 ?-999 ? NI NI A 200 mALA~A 56 6.78 72.75 73.82 6.10 72.37 74.44 7.04 74.97 72.85 7.66 75.52 71.94 6.45 73.59 72.67 4.94 73.67 72.49 2 0 14.95-999 ?-999 ?-999 ? NI NI A 200 mASN~A 57 6.85 75.54 74.03 6.31 74.99 74.67 8.88 76.90 74.04 9.36 77.80 73.38 7.40 76.85 74.34 7.16 77.17 75.80 2 0 16.61-999 ?-999 ?-999 ? NI NI A 200 mTHR~A 58 9.59 75.90 74.55 9.05 75.22 75.04 11.40 75.65 72.95 12.35 76.25 72.45 11.04 75.83 74.40 11.59 74.63 75.17 2 0 16.42-999 ?-999 ?-999 ? NI NI A 200 mALA~A 59 10.65 74.79 72.27 9.90 74.39 72.80 10.73 75.72 70.01 11.57 76.05 69.18 10.91 74.49 70.86 9.98 73.38 70.38 2 0 17.53-999 ?-999 ?-999 ? NI NI A 200 mLYS~A 60 9.61 76.40 70.22 9.04 76.02 70.94 10.33 78.65 69.55 10.73 79.22 68.54 9.25 77.58 69.46 7.91 78.13 69.96 2 0 20.31-999 ?-999 ?-999 ? NI NI A 200 mHIS~A 61 10.80 78.91 70.76 10.44 78.33 71.49 13.21 79.49 71.00 14.12 80.26 71.32 11.78 79.98 70.98 11.46 80.73 72.27 3 0 21.76-999 ?-999 ?-999 ? NI NI A 200 mGLY.A 62 13.42 78.23 70.66 12.59 77.73 70.40 15.51 77.92 71.95 16.75 77.96 71.94 14.75 77.64 70.67-999.99-999.99-999.99 1 0 21.17-999 ?-999 ?-999 ? NI NI A 200 mASP~A 63 14.79 78.11 73.06 13.81 77.96 72.93 15.20 77.44 75.44 14.13 77.35 76.02 15.40 78.48 74.33 14.87 79.84 74.78 2 0 20.25-999 ?-999 ?-999 ? NI NI A 200 mPRO~A 64 16.25 76.67 75.73 17.05 76.89 75.18 15.92 76.06 78.15 15.48 75.25 78.96 16.24 75.59 76.73 17.67 75.06 76.67 3 0 17.56-999 ?-999 ?-999 ? NI NI A 200 mSER~A 65 16.15 77.32 78.46 16.50 77.88 77.71 14.40 77.80 80.11 13.99 77.54 81.24 15.90 77.81 79.81 16.46 79.22 79.97 2 0 18.31-999 ?-999 ?-999 ? NI NI A 200 mLEU~A 66 13.60 78.07 79.09 14.08 78.29 78.24 11.60 76.71 79.71 10.53 76.66 80.30 12.14 78.04 79.21 11.49 78.33 77.86 3 0 16.93-999 ?-999 ?-999 ? NI NI A 200 mPHE~A 67 12.34 75.63 79.47 13.27 75.82 79.16 11.28 74.00 81.09 10.21 73.41 81.25 11.79 74.29 79.68 12.78 73.21 79.24 3 0 13.34-999 ?-999 ?-999 ? NI NI A 200 mARG~A 68 12.02 74.39 82.11 12.86 74.88 81.88 11.03 75.31 84.19 10.93 75.34 85.42 11.58 74.09 83.47 12.67 73.35 84.26 2 0 12.69-999 ?-999 ?-999 ? NI NI A 200 mGLN~A 69 10.66 76.31 83.41 10.90 76.19 82.45 8.62 77.03 84.55 7.78 76.42 83.89 9.95 77.46 83.93 9.72 78.46 82.79 2 0 15.33-999 ?-999 ?-999 ? NI NI A 200 mLYS.A 70 8.45 77.32 85.84 9.20 77.84 86.25 5.99 77.62 86.06 5.95 78.85 85.97 7.24 76.91 86.55 7.37 77.12 88.06 2 0 14.75-999 ?-999 ?-999 ? NI NI A 200 mILE.A 71 4.97 76.83 85.76 5.15 75.86 85.85 2.77 77.52 86.54 2.48 76.54 87.23 3.68 77.38 85.34 3.01 76.48 84.31 3 0 15.11-999 ?-999 ?-999 ? NI NI A 200 mGLU.A 72 2.31 78.74 86.80 2.67 79.46 86.20 0.02 79.32 87.30 -0.14 80.34 86.62 1.38 78.98 87.89 1.87 80.10 88.79 2 0 17.69-999 ?-999 ?-999 ? NI NI A 200 mGLU.A 73 -0.96 78.46 87.56 -0.71 77.71 88.17 -3.37 78.37 87.98 -3.42 77.30 88.59 -2.27 78.63 86.97 -2.43 77.72 85.75 2 0 18.47-999 ?-999 ?-999 ? NI NI A 200 mPRO.A 74 -4.27 79.34 88.15 -4.15 80.09 87.49 -6.53 78.51 88.78 -7.39 78.28 89.62 -5.32 79.35 89.16 -5.77 80.81 89.19 3 0 21.16-999 ?-999 ?-999 ? NI NI A 200 mGLU.A 75 -6.58 78.07 87.52 -5.69 78.09 87.05 -8.69 76.64 87.73 -9.90 76.84 87.83 -7.82 77.60 86.91 -7.57 77.03 85.51 2 0 20.79-999 ?-999 ?-999 ? NI NI A 200 mTHR.A 76 -8.09 75.59 88.29 -7.11 75.52 88.08 -9.68 73.64 88.35 -9.53 72.43 88.53 -8.82 74.64 89.13 -9.70 75.37 90.19 2 0 20.11-999 ?-999 ?-999 ? NI NI A 200 mASN~A 77 -10.57 74.14 87.50 -10.64 75.14 87.51 -10.54 72.64 85.52 -10.12 73.32 84.58 -11.36 73.27 86.65 -12.56 74.02 86.07 2 0 20.75-999 ?-999 ?-999 ? NI NI A 200 mLEU~A 78 -10.31 71.34 85.63 -10.75 70.91 86.42 -9.85 70.89 83.22 -8.99 71.29 82.43 -9.49 70.61 84.68 -9.59 69.11 84.93 3 0 17.57-999 ?-999 ?-999 ? NI NI A 200 mALA~A 79 -11.11 70.66 82.88 -11.72 70.41 83.64 -11.20 72.11 80.89 -10.72 72.17 79.76 -11.55 70.76 81.49 -13.04 70.50 81.38 2 0 19.44-999 ?-999 ?-999 ? NI NI A 200 mLYS~A 80 -11.42 73.18 81.63 -11.78 73.00 82.55 -9.65 74.67 80.96 -9.17 75.16 79.93 -11.15 74.51 81.11 -11.70 75.59 82.03 2 0 20.97-999 ?-999 ?-999 ? NI NI A 200 mLEU~A 81 -8.93 74.25 81.99 -9.46 73.95 82.78 -6.99 73.50 80.69 -6.09 73.97 79.97 -7.48 74.24 81.94 -6.95 73.57 83.20 3 0 17.85-999 ?-999 ?-999 ? NI NI A 200 mALA~A 82 -7.59 72.35 80.42 -8.33 72.12 81.05 -7.35 72.28 77.99 -6.41 72.33 77.20 -7.20 71.52 79.29 -8.03 70.25 79.26 2 0 16.36-999 ?-999 ?-999 ? NI NI A 200 mGLU~A 83 -8.51 72.87 77.76 -9.17 72.79 78.51 -7.87 74.79 76.36 -7.41 75.09 75.27 -8.78 73.57 76.51 -10.25 73.98 76.42 2 0 19.49-999 ?-999 ?-999 ? NI NI A 200 mTHR~A 84 -7.62 75.48 77.46 -8.06 75.13 78.28 -5.37 76.30 76.96 -4.85 76.89 76.02 -6.77 76.66 77.44 -6.66 77.29 78.84 2 0 19.75-999 ?-999 ?-999 ? NI NI A 200 mTYR~A 85 -4.76 75.32 77.64 -5.31 74.89 78.34 -3.21 74.15 76.06 -2.14 74.16 75.44 -3.38 74.95 77.34 -2.75 74.25 78.54 3 0 16.46-999 ?-999 ?-999 ? NI NI A 200 mTHR~A 86 -4.27 73.49 75.63 -5.07 73.50 76.23 -4.14 73.84 73.22 -3.41 73.65 72.25 -4.23 72.82 74.34 -5.42 71.90 74.14 2 0 16.79-999 ?-999 ?-999 ? NI NI A 200 mGLU~A 87 -4.88 74.94 73.39 -5.41 74.95 74.23 -3.53 76.75 72.40 -2.99 77.07 71.35 -4.87 76.01 72.40 -6.05 76.97 72.61 2 0 20.19-999 ?-999 ?-999 ? NI NI A 200 mLYS~A 88 -3.00 77.02 73.59 -3.55 76.74 74.38 -0.65 76.83 73.01 0.16 77.32 72.23 -1.71 77.69 73.67 -1.32 77.94 75.13 2 0 19.26-999 ?-999 ?-999 ? NI NI A 200 mTHR~A 89 -0.64 75.54 73.35 -1.34 75.28 74.01 0.19 74.53 71.25 1.20 74.57 70.54 0.31 74.61 72.77 0.15 73.21 73.38 2 0 16.67-999 ?-999 ?-999 ? NI NI A 200 mARG~A 90 -1.04 74.42 70.75 -1.76 74.41 71.44 -0.74 75.56 68.58 -0.11 75.44 67.54 -1.30 74.34 69.31 -2.81 74.24 69.04 2 0 19.36-999 ?-999 ?-999 ? NI NI A 200 mGLN~A 91 -0.97 76.73 69.15 -1.47 76.69 70.02 0.98 78.13 68.48 1.52 78.58 67.47 -0.54 77.97 68.53 -1.18 79.18 69.22 2 0 22.00-999 ?-999 ?-999 ? NI NI A 200 mLEU~A 92 1.65 77.74 69.56 1.08 77.43 70.32 3.69 76.96 68.46 4.54 77.44 67.72 3.10 77.77 69.60 3.62 77.25 70.93 3 0 20.33-999 ?-999 ?-999 ? NI NI A 200 mILE~A 93 3.23 75.71 68.32 2.52 75.47 68.97 3.42 75.31 65.89 4.25 75.27 64.99 3.75 74.81 67.29 3.21 73.39 67.44 3 0 19.90-999 ?-999 ?-999 ? NI NI A 200 mGLU~A 94 2.19 75.80 65.72 1.63 75.83 66.54 2.55 77.43 63.90 2.61 77.67 62.70 1.75 76.24 64.41 0.26 76.59 64.43 2 0 23.32-999 ?-999 ?-999 ? NI NI A 200 mSER~A 95 3.16 78.18 64.82 3.11 77.82 65.75 5.29 79.19 64.11 6.06 80.14 63.94 3.83 79.42 64.47 3.74 80.43 65.61 2 0 24.99-999 ?-999 ?-999 ? NI NI A 200 mMETA 96 5.68 77.93 64.01 4.96 77.25 64.13 7.36 77.46 62.25 6.53 76.94 61.49 7.07 77.60 63.74 7.46 76.32 64.46 2 0 24.30-999 ?-999 ?-999 ? NI NI A 200 mSER.A 97 8.53 77.92 61.83 9.07 78.39 62.53 9.56 76.33 60.31 9.75 75.64 61.31 8.98 77.73 60.45 10.02 78.78 60.07 2 0 27.17-999 ?-999 ?-999 ? NI NI A 200 mASP.A 98 9.85 75.91 59.09 9.71 76.59 58.36 11.81 74.40 59.27 12.26 73.30 59.58 10.35 74.56 58.87 10.14 74.14 57.42 2 0 27.13-999 ?-999 ?-999 ? NI NI A 200 mASP~A 99 12.56 75.50 59.28 12.08 76.32 58.96 14.05 75.36 61.22 15.02 74.81 61.74 13.94 75.47 59.71 14.69 76.71 59.23 2 0 27.61-999 ?-999 ?-999 ? NI NI A 200 mASP~A 100 13.05 75.89 61.92 12.35 76.33 61.37 13.10 74.36 63.84 13.72 74.05 64.85 13.01 75.81 63.38 11.73 76.46 63.92 2 0 24.51-999 ?-999 ?-999 ? NI NI A 200 mPHE~A 101 12.47 73.47 63.07 12.01 73.85 62.27 13.84 71.41 63.23 14.06 70.28 63.65 12.47 72.05 63.40 11.41 71.32 62.58 3 0 22.54-999 ?-999 ?-999 ? NI NI A 200 mASP~A 102 14.77 72.14 62.63 14.46 73.04 62.33 17.12 72.25 63.44 18.26 71.80 63.57 16.14 71.64 62.45 16.61 71.90 61.02 2 0 24.47-999 ?-999 ?-999 ? NI NI A 200 mARG.A 103 16.68 73.30 64.13 15.74 73.57 63.92 17.98 72.99 66.15 17.23 72.11 66.57 17.53 73.98 65.10 16.77 75.13 65.75 2 0 23.98-999 ?-999 ?-999 ? NI NI A 200 mTHR^A 104 19.23 73.13 66.58 19.74 73.85 66.12 19.57 72.90 68.99 19.81 74.09 69.20 19.78 72.28 67.62 21.28 72.04 67.39 2 0 22.65-999 ?-999 ?-999 ? NI NI A 200 mLEU^A 105 19.11 72.08 69.93 18.96 71.15 69.63 19.91 72.01 72.25 20.17 70.81 72.30 18.86 72.55 71.29 17.47 72.11 71.75 3 0 19.88-999 ?-999 ?-999 ? NI NI A 200 mASP^A 106 20.52 72.92 73.00 20.23 73.86 72.85 20.90 72.16 75.29 20.61 73.02 76.13 21.54 72.54 73.97 22.55 73.67 74.17 2 0 20.40-999 ?-999 ?-999 ? NI NI A 200 mLEU~A 107 20.70 70.87 75.49 21.11 70.27 74.80 20.75 69.52 77.58 20.19 68.74 78.35 19.93 70.39 76.63 18.71 69.61 76.13 3 0 17.05-999 ?-999 ?-999 ? NI NI A 200 mTHR~A 108 22.07 69.65 77.53 22.40 70.34 76.89 22.56 69.03 79.85 22.50 68.07 80.62 22.92 68.84 78.38 24.41 69.16 78.17 2 0 18.49-999 ?-999 ?-999 ? NI NI A 200 mALA~A 109 22.31 70.28 80.23 22.36 70.95 79.50 20.75 69.84 82.08 20.52 69.70 83.29 21.98 70.60 81.61 21.75 72.10 81.75 2 0 17.82-999 ?-999 ?-999 ? NI NI A 200 mILE~A 110 19.96 69.35 81.13 20.36 69.39 80.21 18.49 67.34 81.08 18.13 66.53 81.93 18.64 68.81 81.44 17.55 69.62 80.72 3 0 14.06-999 ?-999 ?-999 ? NI NI A 200 mPHE~A 111 18.75 67.00 79.83 18.96 67.77 79.23 20.17 65.07 79.23 20.37 63.95 78.78 18.75 65.60 79.39 18.03 65.49 78.04 3 0 13.47-999 ?-999 ?-999 ? NI NI A 200 mGLY~A 112 21.15 65.90 79.60 20.83 66.76 80.00 22.89 65.30 77.97 23.61 64.35 77.67 22.55 65.57 79.42-999.99-999.99-999.99 1 0 17.08-999 ?-999 ?-999 ? NI NI A 200 mTHR.A 113 22.39 66.13 77.07 21.88 66.90 77.44 22.00 66.98 74.74 21.04 67.66 75.10 22.59 65.89 75.64 22.00 64.52 75.23 2 0 18.32-999 ?-999 ?-999 ? NI NI A 200 mGLN^A 114 22.59 67.14 73.56 23.41 66.59 73.43 21.18 67.29 71.60 21.29 66.06 71.49 22.06 68.06 72.56 23.19 68.77 71.82 2 0 19.78-999 ?-999 ?-999 ? NI NI A 200 mMETA 115 20.30 68.00 70.90 20.50 68.98 70.84 18.55 68.30 69.28 18.49 69.50 69.52 19.16 67.36 70.28 18.14 67.09 71.39 2 0 18.75-999 ?-999 ?-999 ? NI NI A 200 mSER^A 116 18.09 67.77 68.15 18.29 66.80 68.02 15.99 68.92 67.77 15.45 68.16 68.57 17.37 68.60 67.19 17.23 67.90 65.85 2 0 20.22-999 ?-999 ?-999 ? NI NI A 200 mTHR~A 117 15.43 70.05 67.36 15.99 70.58 66.72 13.06 69.38 67.49 12.10 69.19 68.24 14.11 70.44 67.82 13.72 71.81 67.22 2 0 18.76-999 ?-999 ?-999 ? NI NI A 200 mALA~A 118 13.26 68.66 66.40 14.10 68.87 65.90 12.36 66.43 66.89 11.32 65.86 67.24 12.31 67.65 65.99 12.53 67.26 64.53 2 0 18.68-999 ?-999 ?-999 ? NI NI A 200 mGLN~A 119 13.56 66.01 67.27 14.32 66.52 66.85 13.15 65.28 69.58 12.59 64.45 70.28 13.73 64.91 68.22 15.21 64.59 68.41 2 0 16.69-999 ?-999 ?-999 ? NI NI A 200 mPHE~A 120 13.33 66.54 69.94 13.87 67.08 69.29 11.29 67.05 71.17 10.67 66.63 72.15 12.82 67.10 71.18 13.30 68.53 71.29 3 0 14.21-999 ?-999 ?-999 ? NI NI A 200 mLEU~A 121 10.68 67.46 70.06 11.29 67.80 69.34 8.73 65.97 69.93 7.65 65.69 70.42 9.23 67.40 69.95 8.73 68.17 68.73 3 0 14.12-999 ?-999 ?-999 ? NI NI A 200 mGLN~A 122 9.52 65.05 69.37 10.38 65.40 68.98 9.08 63.14 70.79 8.22 62.36 71.19 9.10 63.66 69.36 10.03 62.79 68.51 2 0 13.89-999 ?-999 ?-999 ? NI NI A 200 mLEU~A 123 10.04 63.59 71.57 10.72 64.16 71.11 8.82 63.78 73.68 8.24 63.08 74.50 10.07 63.27 72.97 11.34 63.83 73.61 3 0 10.70-999 ?-999 ?-999 ? NI NI A 200 mALA~A 124 8.39 65.00 73.35 8.95 65.47 72.68 5.97 64.67 73.64 5.13 64.39 74.50 7.18 65.54 73.96 6.94 66.95 73.47 2 0 9.44-999 ?-999 ?-999 ? NI NI A 200 mMETA 125 5.89 64.23 72.38 6.63 64.57 71.79 4.85 62.01 72.63 3.81 61.50 73.04 4.83 63.34 71.93 4.96 63.12 70.42 2 0 11.04-999 ?-999 ?-999 ? NI NI A 200 mASP~A 126 6.03 61.44 72.77 6.79 61.96 72.37 5.72 60.31 74.89 5.12 59.40 75.46 6.19 60.17 73.45 7.67 59.73 73.40 2 0 9.76-999 ?-999 ?-999 ? NI NI A 200 mHIS~A 127 5.99 61.47 75.47 6.44 62.14 74.88 4.13 61.80 77.00 3.53 61.12 77.84 5.67 61.72 76.85 6.37 63.01 77.29 3 0 -6.11-999 ?-999 ?-999 ? NI NI A 200s mGLU~A 128 3.50 62.62 76.16 4.12 63.19 75.61 1.39 61.29 75.87 0.47 60.91 76.58 2.04 62.66 76.08 1.57 63.59 74.96 2 0 7.91-999 ?-999 ?-999 ? NI NI A 200 mILE~A 129 1.88 60.54 74.89 2.65 60.94 74.39 1.48 58.30 75.81 0.60 57.54 76.16 1.31 59.23 74.61 1.95 58.61 73.36 3 0 10.14-999 ?-999 ?-999 ? NI NI A 200 mHIS~A 130 2.64 58.39 76.44 3.28 59.05 76.04 1.94 57.87 78.73 1.35 56.94 79.29 2.95 57.60 77.61 4.36 57.92 78.07 3 0 7.95-999 ?-999 ?-999 ? NI NI A 200 mHIS~A 131 1.73 59.13 79.06 2.24 59.80 78.52 -0.67 59.23 79.78 -1.47 58.86 80.64 0.80 59.47 80.13 1.01 60.91 80.60 3 0 -6.75-999 ?-999 ?-999 ? NI NI A 200s mLYS~A 132 -1.03 59.41 78.51 -0.30 59.76 77.92 -2.69 57.65 78.27 -3.80 57.28 78.61 -2.39 59.13 78.07 -2.59 59.52 76.61 2 0 10.36-999 ?-999 ?-999 ? NI NI A 200 mGLY~A 133 -1.68 56.81 78.08 -0.83 57.23 77.77 -2.24 55.14 79.77 -3.12 54.32 80.04 -1.85 55.39 78.32-999.99-999.99-999.99 1 0 10.26-999 ?-999 ?-999 ? NI NI B 200 mGLN~A 134 -1.60 55.85 80.69 -0.90 56.46 80.32 -3.30 56.28 82.42 -4.07 55.69 83.18 -1.91 55.74 82.11 -0.87 56.51 82.92 2 0 10.60-999 ?-999 ?-999 ? NI NI A 200 mLEU~A 135 -3.60 57.43 81.82 -2.88 57.81 81.24 -6.00 57.07 81.66 -7.01 57.01 82.35 -4.89 58.05 82.01 -4.97 59.30 81.16 3 0 11.93-999 ?-999 ?-999 ? NI NI A 200 mPHE~A 136 -5.81 56.27 80.62 -4.96 56.45 80.11 -7.01 54.28 81.43 -8.15 53.91 81.70 -6.76 55.23 80.27 -6.30 54.43 79.06 3 0 11.78-999 ?-999 ?-999 ? NI NI B 200 mVAL~A 137 -5.95 53.87 82.11 -5.06 54.21 81.79 -6.91 53.70 84.36 -7.82 53.12 84.95 -6.13 52.98 83.25 -4.80 52.44 83.77 3 0 12.96-999 ?-999 ?-999 ? NI NI B 200 mTYR~A 138 -6.57 54.96 84.61 -5.82 55.32 84.06 -8.75 55.73 85.37 -9.54 55.29 86.19 -7.26 55.74 85.64 -6.77 57.18 85.67 3 0 15.28-999 ?-999 ?-999 ? NI NI A 200 mVAL~A 139 -9.11 56.21 84.19 -8.35 56.44 83.59 -11.30 55.07 83.92 -12.42 55.09 84.43 -10.50 56.37 83.83 -10.61 57.02 82.45 3 0 16.37-999 ?-999 ?-999 ? NI NI B 200 mARG~A 140 -10.76 53.94 83.46 -9.87 54.05 83.00 -11.63 52.35 85.13 -12.66 51.81 85.54 -11.45 52.66 83.64 -10.72 51.49 82.96 2 0 15.10-999 ?-999 ?-999 ? NI NI B 200 mGLY~A 141 -10.61 52.67 85.91 -9.83 53.08 85.43 -11.79 53.21 88.00 -12.37 52.74 88.97 -10.65 52.46 87.34-999.99-999.99-999.99 1 0 17.81-999 ?-999 ?-999 ? NI NI B 200 mMETA 142 -12.12 54.39 87.47 -11.56 54.65 86.68 -14.54 54.63 87.61 -15.59 55.02 88.14 -13.19 55.20 88.01 -13.09 56.63 87.50 2 0 20.33-999 ?-999 ?-999 ? NI NI B 200 mGLY~A 143 -14.52 53.70 86.66 -13.62 53.54 86.25 -16.19 53.19 84.85 -17.15 52.55 84.45 -15.72 52.99 86.27-999.99-999.99-999.99 1 0 19.65-999 ?-999 ?-999 ? NI NI B 200 mHIS.A 144 -15.55 54.07 84.09 -14.78 54.53 84.54 -15.47 53.22 81.78 -14.30 52.84 81.83 -15.95 54.33 82.70 -15.43 55.69 82.23 3 0 17.75-999 ?-999 ?-999 ? NI NI B 200 mTHR.A 145 -16.36 52.71 80.94 -17.24 53.19 80.92 -16.05 51.84 78.62 -15.47 51.09 77.83 -16.04 51.54 80.12 -17.00 50.38 80.42 2 0 15.43-999 ?-999 ?-999 ? NI NI B 200 mASP.A 146 -16.73 52.91 78.24 -17.17 53.41 78.99 -15.72 54.31 76.51 -15.93 55.52 76.61 -16.81 53.31 76.84 -18.16 53.92 76.51 2 0 15.12-999 ?-999 ?-999 ? NI NI B 200 mLEU.A 147 -14.56 53.80 76.11 -14.55 52.81 75.97 -13.09 54.84 74.44 -13.24 53.91 73.65 -13.41 54.68 75.91 -12.20 54.17 76.71 3 0 12.61-999 ?-999 ?-999 ? NI NI B 200 mPRO.A 148 -12.62 56.04 74.06 -12.60 56.72 74.80 -11.00 55.47 72.32 -10.32 54.95 73.23 -12.18 56.34 72.70 -11.69 57.79 72.81 3 0 12.03-999 ?-999 ?-999 ? NI NI B 200 mLEU.A 149 -10.76 55.30 71.02 -11.50 55.61 70.42 -8.36 55.60 71.02 -8.51 56.82 71.08 -9.51 54.73 70.54 -9.48 54.69 69.01 3 0 9.03-999 ?-999 ?-999 ? NI NI B 200 mPHE.A 150 -7.22 55.00 71.35 -7.18 54.02 71.14 -5.66 56.94 71.09 -5.10 57.91 71.60 -6.14 55.78 71.96 -4.98 54.90 72.44 3 0 8.27-999 ?-999 ?-999 ? NI NI B 200 mVAL.A 151 -5.91 56.85 69.79 -6.34 55.99 69.51 -6.66 58.17 67.85 -7.28 57.22 67.38 -5.56 57.93 68.87 -4.25 57.62 68.11 3 0 10.57-999 ?-999 ?-999 ? NI NI B 200 mLYS.A 152 -6.91 59.43 67.52 -6.37 60.09 68.04 -7.24 59.90 65.12 -6.41 60.76 64.91 -7.89 59.81 66.50 -8.48 61.18 66.82 2 0 13.62-999 ?-999 ?-999 ? NI NI B 200 mARG.A 153 -7.60 59.07 64.15 -8.25 58.35 64.39 -7.85 60.21 61.92 -8.74 60.91 62.40 -7.01 59.29 62.82 -6.64 57.97 62.13 2 0 14.76-999 ?-999 ?-999 ? NI NI B 200 mGLY.A 154 -7.54 60.22 60.63 -6.80 59.61 60.37 -7.40 62.21 59.16 -7.55 63.36 59.57 -8.25 61.07 59.69-999.99-999.99-999.99 1 0 18.34-999 ?-999 ?-999 ? NI NI B 200 mSER.B -2 29.39 59.73 53.62 30.21 60.29 53.75 27.41 58.91 54.76 27.95 59.28 55.81 28.20 58.92 53.43 28.57 57.50 52.97 2 0 -37.02-999 ?-999 ?-999 ? NI NI A 200s mASN.B -1 26.15 58.53 54.70 25.83 58.26 53.79 25.88 57.55 56.94 26.18 56.40 56.62 25.32 58.51 55.91 23.88 58.09 55.59 2 0 33.39-999 ?-999 ?-999 ? NI NI A 200 mALA.B 0 25.98 57.99 58.19 25.72 58.95 58.32 25.48 55.94 59.50 25.92 54.83 59.78 26.44 57.11 59.25 26.72 57.89 60.54 2 0 31.69-999 ?-999 ?-999 ? NI NI A 200 mMETB 1 24.18 56.20 59.41 23.96 57.14 59.15 22.06 55.18 58.63 21.66 56.24 58.15 23.17 55.18 59.67 22.50 55.43 61.01 2 0 29.78-999 ?-999 ?-999 ? NI NI A 200 mSER~B 2 21.52 54.01 58.32 22.02 53.21 58.68 19.04 54.38 58.30 19.09 54.53 59.51 20.29 53.92 57.52 20.08 52.49 57.02 2 0 28.47-999 ?-999 ?-999 ? NI NI B 200 mARG~B 3 17.94 54.60 57.58 18.09 54.61 56.59 16.31 53.67 59.11 15.93 53.88 60.27 16.65 54.83 58.19 15.56 54.93 57.12 2 0 25.34-999 ?-999 ?-999 ? NI NI B 200 mALA~B 4 16.43 52.46 58.59 16.71 52.44 57.63 16.87 51.36 60.72 16.24 51.20 61.77 16.18 51.26 59.37 16.68 50.03 58.62 2 0 23.59-999 ?-999 ?-999 ? NI NI B 200 mLYS~B 5 18.16 51.66 60.70 18.53 51.84 59.79 18.45 52.78 62.90 18.53 52.58 64.11 18.95 51.72 61.92 20.42 51.95 61.57 2 0 24.94-999 ?-999 ?-999 ? NI NI B 200 mLYS~B 6 17.95 53.89 62.37 18.01 53.94 61.37 16.09 54.45 63.85 15.88 54.66 65.05 17.37 54.94 63.20 17.09 56.20 62.38 2 0 23.76-999 ?-999 ?-999 ? NI NI B 200 mTRP~B 7 15.25 53.79 63.06 15.56 53.68 62.12 14.19 52.19 64.61 13.48 52.11 65.59 13.97 53.27 63.56 13.13 52.71 62.41 3 0 20.15-999 ?-999 ?-999 ? NI NI B 200 mVAL~B 8 15.21 51.37 64.39 15.72 51.54 63.55 15.96 50.90 66.67 15.55 50.43 67.72 15.52 50.31 65.33 16.60 49.39 64.79 3 0 20.37-999 ?-999 ?-999 ? NI NI B 200 mGLN~B 9 16.79 51.93 66.62 17.06 52.22 65.70 16.05 53.21 68.58 15.95 53.16 69.81 17.24 52.57 67.85 18.33 53.60 67.54 2 0 21.27-999 ?-999 ?-999 ? NI NI A 200 mTYR~B 10 15.14 53.80 67.81 15.36 53.80 66.84 13.05 53.32 68.99 12.58 53.46 70.11 13.93 54.40 68.36 13.18 55.13 67.25 3 0 18.46-999 ?-999 ?-999 ? NI NI A 200 mPHE~B 11 12.85 52.23 68.26 13.25 52.27 67.34 12.65 50.58 70.10 11.92 50.46 71.08 12.10 51.09 68.77 12.11 49.98 67.72 3 0 16.37-999 ?-999 ?-999 ? NI NI B 200 mLEU~B 12 13.95 50.29 70.13 14.43 50.49 69.27 14.65 50.67 72.49 14.65 50.22 73.63 14.62 49.73 71.29 16.05 49.32 70.94 3 0 18.42-999 ?-999 ?-999 ? NI NI B 200 mSER~B 13 14.68 51.97 72.24 14.67 52.21 71.27 13.49 52.79 74.19 13.51 53.13 75.38 14.74 52.94 73.33 14.87 54.37 72.78 2 0 16.16-999 ?-999 ?-999 ? NI NI A 200 mHIS~B 14 12.43 52.28 73.59 12.57 52.07 72.62 11.00 50.58 74.64 10.68 50.26 75.76 11.16 52.04 74.28 9.98 52.51 73.41 3 0 14.59-999 ?-999 ?-999 ? NI NI A 200 mARG~B 15 11.22 49.68 73.68 11.52 50.07 72.81 11.94 47.74 75.08 11.56 46.84 75.82 11.04 48.25 73.94 11.23 47.44 72.65 2 0 14.94-999 ?-999 ?-999 ? NI NI B 200 mHIS~B 16 13.12 48.33 75.25 13.34 49.05 74.59 13.33 48.18 77.67 13.44 47.38 78.60 13.98 47.91 76.34 15.34 48.62 76.30 3 0 17.98-999 ?-999 ?-999 ? NI NI A 200 mVAL~B 17 12.65 49.31 77.78 12.69 49.91 76.98 10.77 48.63 79.17 10.50 48.14 80.26 11.93 49.62 78.99 11.40 51.04 78.97 3 0 14.82-999 ?-999 ?-999 ? NI NI A 200 mTHR~B 18 10.09 48.32 78.07 10.41 48.77 77.24 9.46 46.08 78.73 8.80 45.46 79.58 8.97 47.39 78.14 8.39 47.15 76.77 2 0 14.29-999 ?-999 ?-999 ? NI NI B 200 mMETB 19 10.64 45.66 78.29 11.09 46.29 77.66 11.63 44.42 80.19 11.48 43.44 80.91 11.21 44.40 78.72 12.40 44.06 77.85 2 0 16.90-999 ?-999 ?-999 ? NI NI B 200 mGLU~B 20 12.14 45.56 80.63 12.24 46.27 79.94 11.27 45.57 82.92 11.29 44.89 83.94 12.52 45.72 82.04 13.17 47.08 82.25 2 0 18.15-999 ?-999 ?-999 ? NI NI A 200 mLEU~B 21 10.18 46.20 82.50 10.32 46.74 81.67 8.38 44.66 83.20 7.88 44.19 84.21 8.91 46.09 83.19 7.87 47.00 82.54 3 0 16.82-999 ?-999 ?-999 ? NI NI A 200 mILE~B 22 8.50 43.97 82.07 8.95 44.46 81.33 8.72 41.66 82.93 8.12 40.75 83.50 8.00 42.60 81.97 8.10 42.08 80.54 3 0 16.52-999 ?-999 ?-999 ? NI NI B 200 mHIS~B 23 10.01 41.91 83.14 10.38 42.68 82.62 10.39 41.25 85.53 10.63 40.36 86.33 10.80 41.09 84.07 12.30 41.35 83.90 3 0 20.31-999 ?-999 ?-999 ? NI NI B 200 mLYS~B 24 9.76 42.37 85.86 9.67 43.03 85.12 7.94 41.83 87.47 7.45 41.81 88.59 9.26 42.57 87.22 9.08 44.06 87.53 2 0 20.81-999 ?-999 ?-999 ? NI NI A 200 mILE~B 25 7.37 41.24 86.43 7.88 41.33 85.57 6.30 39.01 86.72 6.59 38.32 85.74 6.11 40.51 86.56 5.24 40.70 85.31 3 0 19.35-999 ?-999 ?-999 ? NI NI B 200 mASP~B 26 6.11 38.51 87.94 5.90 39.20 88.63 4.94 36.33 87.87 3.87 36.94 87.76 6.23 37.08 88.20 6.64 36.81 89.65 2 0 22.17-999 ?-999 ?-999 ? NI NI B 200 mGLU~B 27 5.06 35.02 87.70 5.97 34.66 87.88 2.70 34.48 88.13 1.57 34.39 87.66 3.93 34.20 87.28 4.29 32.72 87.36 2 0 22.17-999 ?-999 ?-999 ? NI NI B 200 mALA~B 28 2.94 34.82 89.39 3.91 34.91 89.62 0.98 36.25 89.91 -0.20 36.32 90.26 1.85 35.06 90.33 2.38 35.25 91.74 2 0 23.38-999 ?-999 ?-999 ? NI NI B 200 mHIS~B 29 1.55 37.17 89.16 2.50 36.97 88.91 0.46 38.37 87.28 -0.03 39.37 86.76 0.83 38.37 88.76 1.65 39.62 89.08 3 0 20.15-999 ?-999 ?-999 ? NI NI B 200 mTYR~B 30 0.70 37.25 86.59 1.10 36.51 87.13 -1.04 37.59 84.88 -1.32 38.22 83.86 0.39 37.16 85.16 0.60 35.73 84.66 3 0 17.78-999 ?-999 ?-999 ? NI NI B 200 mASP.B 31 -1.94 37.26 85.79 -1.56 36.80 86.59 -3.86 38.76 86.39 -5.06 38.99 86.50 -3.36 37.54 85.60 -4.19 36.30 85.93 2 0 17.42-999 ?-999 ?-999 ? NI NI B 200 mTYR.B 32 -2.94 39.56 86.94 -2.00 39.20 86.87 -4.04 41.81 86.65 -3.73 41.91 85.46 -3.29 40.83 87.59 -2.04 41.50 88.14 3 0 17.49-999 ?-999 ?-999 ? NI NI B 200 mLYS.B 33 -5.00 42.52 87.21 -5.16 42.31 88.18 -6.03 44.70 87.42 -6.57 44.53 88.50 -5.76 43.53 86.49 -7.09 42.96 86.02 2 0 15.66-999 ?-999 ?-999 ? NI NI B 200 mPRO.B 34 -5.68 45.92 86.97 -5.26 45.92 86.07 -7.41 47.34 87.99 -7.81 47.83 89.05 -5.92 47.12 87.78 -5.39 48.25 86.89 3 0 16.36-999 ?-999 ?-999 ? NI NI B 200 mTHR.B 35 -8.22 46.99 87.00 -7.75 46.60 86.21 -10.33 45.88 86.59 -9.70 45.07 85.91 -9.66 47.15 87.08 -10.17 48.33 86.20 2 0 16.61-999 ?-999 ?-999 ? NI NI B 200 mPRO.B 36 -11.61 45.69 86.92 -12.03 46.43 87.45 -12.44 44.36 85.00 -12.54 43.25 84.49 -12.31 44.47 86.51 -13.68 44.62 87.17 3 0 17.56-999 ?-999 ?-999 ? NI NI B 200 mTHR.B 37 -12.44 45.49 84.30 -12.33 46.32 84.84 -11.27 45.64 82.06 -11.30 45.79 80.85 -12.58 45.46 82.84 -13.59 46.52 82.36 2 0 14.53-999 ?-999 ?-999 ? NI NI B 200 mSER.B 38 -10.14 45.63 82.76 -10.26 45.51 83.74 -8.25 44.44 81.68 -8.60 43.39 82.22 -8.84 45.78 82.10 -7.84 46.50 83.01 2 0 11.88-999 ?-999 ?-999 ? NI NI B 200 mMETB 39 -7.35 44.47 80.72 -7.23 45.37 80.29 -5.76 42.81 81.50 -5.36 43.62 82.33 -6.60 43.28 80.33 -5.66 43.60 79.18 2 0 10.30-999 ?-999 ?-999 ? NI NI B 200 mTHR~B 40 -5.47 41.52 81.56 -5.97 40.94 80.92 -3.08 41.49 82.09 -2.83 41.78 80.92 -4.48 41.04 82.51 -4.47 39.52 82.62 2 0 12.91-999 ?-999 ?-999 ? NI NI B 200 mALA~B 41 -2.16 41.53 83.04 -2.49 41.30 83.96 -0.25 41.02 81.61 0.41 41.51 80.69 -0.79 41.89 82.73 0.07 41.76 83.94 2 0 12.98-999 ?-999 ?-999 ? NI NI B 200 mLYS~B 42 -0.52 39.72 81.67 -1.07 39.43 82.46 -0.67 39.16 79.29 0.00 39.13 78.26 -0.04 38.83 80.63 -0.29 37.37 80.98 2 0 13.31-999 ?-999 ?-999 ? NI NI B 200 mGLN~B 43 -1.96 39.47 79.30 -2.40 39.45 80.20 -2.05 41.09 77.45 -1.88 41.17 76.23 -2.64 39.82 78.05 -4.13 40.00 78.27 2 0 10.39-999 ?-999 ?-999 ? NI NI B 200 mLEU~B 44 -1.76 42.06 78.31 -1.89 41.81 79.27 0.08 43.20 77.23 0.31 43.66 76.11 -1.28 43.36 77.88 -1.18 44.30 79.08 3 0 8.12-999 ?-999 ?-999 ? NI NI B 200 mALA~B 45 0.96 42.52 77.94 0.60 42.15 78.80 2.38 41.53 76.18 3.17 41.81 75.27 2.34 42.33 77.48 3.17 41.64 78.56 2 0 10.11-999 ?-999 ?-999 ? NI NI B 200 mTHR~B 46 1.52 40.53 76.10 0.95 40.40 76.91 0.98 40.52 73.72 1.54 40.44 72.63 1.46 39.69 74.92 0.52 38.52 75.17 2 0 10.24-999 ?-999 ?-999 ? NI NI B 200 mHIS~B 47 -0.06 41.32 73.95 -0.39 41.30 74.90 0.40 43.11 72.34 0.45 43.33 71.13 -0.64 42.15 72.91 -1.87 42.91 73.46 3 0 -6.63-999 ?-999 ?-999 ? NI NI B 200s mMETB 48 1.24 43.65 73.20 1.11 43.37 74.15 3.28 43.91 71.86 3.62 44.42 70.79 2.27 44.59 72.76 2.99 45.17 73.96 2 0 6.92-999 ?-999 ?-999 ? NI NI B 200 mLEU~B 49 3.76 42.74 72.29 3.38 42.45 73.17 4.21 41.58 70.18 4.85 41.80 69.16 4.75 41.98 71.54 5.15 40.72 72.30 3 0 10.31-999 ?-999 ?-999 ? NI NI B 200 mPHE~B 50 3.02 41.00 70.18 2.56 40.94 71.06 2.05 41.62 68.01 2.33 41.58 66.81 2.47 40.50 68.93 1.31 39.55 69.20 3 0 9.99-999 ?-999 ?-999 ? NI NI B 200 mSER~B 51 1.39 42.64 68.54 1.27 42.61 69.54 2.06 44.37 66.94 2.00 44.58 65.74 0.90 43.69 67.67 0.03 44.71 68.42 2 0 7.36-999 ?-999 ?-999 ? NI NI B 200 mPHE~B 52 3.14 44.67 67.67 3.09 44.44 68.64 4.91 44.40 65.96 5.25 44.86 64.86 4.28 45.30 67.03 5.35 45.75 68.03 3 0 9.55-999 ?-999 ?-999 ? NI NI B 200 mTYR~B 53 5.06 43.12 66.28 4.83 42.89 67.23 4.71 42.24 64.00 5.26 42.21 62.91 5.53 42.16 65.30 5.50 40.74 65.86 3 0 12.55-999 ?-999 ?-999 ? NI NI B 200 mASN~B 54 3.40 42.36 64.13 3.08 42.39 65.07 2.72 43.72 62.14 2.72 43.68 60.91 2.53 42.44 62.96 1.06 42.27 63.35 2 0 11.96-999 ?-999 ?-999 ? NI NI B 200 mPHE~B 55 2.86 44.85 62.83 2.69 44.76 63.81 4.54 45.97 61.38 4.58 46.32 60.21 3.24 46.11 62.17 3.41 47.24 63.19 3 0 11.84-999 ?-999 ?-999 ? NI NI B 200 mALA~B 56 5.59 45.48 62.03 5.41 45.23 62.98 6.78 44.35 60.21 7.21 44.63 59.10 6.88 45.34 61.37 7.97 44.90 62.38 2 0 14.93-999 ?-999 ?-999 ? NI NI B 200 mASN~B 57 6.18 43.19 60.48 5.88 43.09 61.43 5.35 42.78 58.21 5.82 42.59 57.09 6.00 42.19 59.45 5.14 41.06 59.99 2 0 16.55-999 ?-999 ?-999 ? NI NI B 200 mTHR~B 58 4.26 43.51 58.42 4.01 43.59 59.38 4.33 45.20 56.64 4.30 45.31 55.43 3.51 44.14 57.35 2.25 44.80 57.91 2 0 16.40-999 ?-999 ?-999 ? NI NI B 200 mALA~B 59 5.05 46.00 57.42 4.96 45.79 58.40 6.98 46.49 56.03 7.22 46.95 54.92 5.87 47.06 56.90 6.47 47.85 58.03 2 0 17.56-999 ?-999 ?-999 ? NI NI B 200 mLYS~B 60 7.67 45.48 56.56 7.33 45.18 57.45 8.40 44.36 54.51 9.08 44.60 53.52 8.80 44.88 55.88 9.38 43.75 56.74 2 0 20.30-999 ?-999 ?-999 ? NI NI B 200 mHIS~B 61 7.27 43.66 54.45 6.75 43.64 55.31 5.84 43.82 52.44 5.24 43.32 51.50 6.84 43.00 53.22 6.27 41.61 53.52 3 0 21.74-999 ?-999 ?-999 ? NI NI B 200 mGLY.B 62 5.67 45.07 52.84 6.27 45.36 53.59 3.35 45.28 51.95 2.63 45.66 51.03 4.69 45.94 52.21-999.99-999.99-999.99 1 0 21.21-999 ?-999 ?-999 ? NI NI B 200 mASP~B 63 2.99 44.30 52.79 3.62 44.16 53.55 0.75 43.65 53.73 0.92 43.08 54.81 1.77 43.51 52.59 2.13 42.03 52.39 2 0 20.25-999 ?-999 ?-999 ? NI NI B 200 mPRO~B 64 -0.32 44.42 53.49 -0.33 44.79 52.56 -2.15 43.47 54.96 -2.72 43.51 56.05 -1.39 44.71 54.46 -2.33 45.62 53.68 3 0 17.57-999 ?-999 ?-999 ? NI NI B 200 mSER~B 65 -2.16 42.40 54.19 -1.65 42.48 53.34 -2.23 40.56 55.83 -2.90 39.99 56.69 -2.88 41.19 54.60 -2.95 40.19 53.45 2 0 18.27-999 ?-999 ?-999 ? NI NI B 200 mLEU~B 66 -0.91 40.67 55.90 -0.51 41.13 55.12 -0.60 40.72 58.36 -0.41 40.09 59.40 -0.14 40.16 57.01 1.32 40.56 56.78 3 0 16.87-999 ?-999 ?-999 ? NI NI B 200 mPHE~B 67 -1.18 41.92 58.34 -1.46 42.23 57.43 -2.19 41.97 60.63 -1.83 41.97 61.81 -1.37 42.68 59.56 -1.97 44.06 59.29 3 0 13.31-999 ?-999 ?-999 ? NI NI B 200 mARG~B 68 -3.30 41.36 60.24 -3.49 41.40 59.26 -4.01 39.20 61.21 -4.89 38.48 61.68 -4.14 40.71 61.24 -5.60 41.19 61.16 2 0 12.60-999 ?-999 ?-999 ? NI NI B 200 mGLN~B 69 -2.90 38.73 60.67 -2.32 39.42 60.24 -2.37 36.89 62.16 -1.56 37.46 62.89 -2.56 37.32 60.71 -1.28 37.08 59.91 2 0 15.21-999 ?-999 ?-999 ? NI NI B 200 mLYS.B 70 -3.14 35.89 62.59 -3.73 35.48 61.89 -1.79 34.78 64.33 -1.33 33.88 63.62 -3.10 35.46 63.98 -4.26 34.53 64.33 2 0 14.57-999 ?-999 ?-999 ? NI NI B 200 mILE.B 71 -1.19 35.22 65.43 -1.65 35.99 65.88 -0.30 33.55 66.98 -0.93 33.84 68.00 0.03 34.61 65.93 0.96 35.66 66.56 3 0 14.90-999 ?-999 ?-999 ? NI NI B 200 mGLU.B 72 0.13 32.33 66.72 0.58 32.21 65.83 1.27 30.86 68.27 2.16 30.38 67.56 -0.07 31.25 67.67 -0.73 30.06 67.00 2 0 17.47-999 ?-999 ?-999 ? NI NI B 200 mGLU.B 73 1.42 31.09 69.57 0.60 31.43 70.03 2.47 30.14 71.56 1.72 30.61 72.41 2.69 30.85 70.23 3.44 32.16 70.43 2 0 18.24-999 ?-999 ?-999 ? NI NI B 200 mPRO.B 74 3.15 29.00 71.74 3.78 28.81 70.98 3.80 28.59 74.10 3.63 28.03 75.18 3.02 28.11 72.89 3.66 26.80 72.39 3 0 20.93-999 ?-999 ?-999 ? NI NI B 200 mGLU.B 75 4.64 29.61 73.93 4.47 30.14 73.09 5.31 29.94 76.38 6.00 29.34 77.20 5.70 29.92 74.89 6.45 31.19 74.52 2 0 20.55-999 ?-999 ?-999 ? NI NI B 200 mTHR.B 76 4.24 30.65 76.72 3.80 31.14 75.96 4.56 31.63 79.02 4.00 32.50 79.68 3.75 30.69 78.11 3.69 29.27 78.75 2 0 19.84-999 ?-999 ?-999 ? NI NI B 200 mASN~B 77 5.87 31.43 79.06 6.20 30.66 78.52 6.91 33.65 79.19 7.58 33.77 78.16 6.74 32.29 79.86 8.09 31.62 80.10 2 0 20.51-999 ?-999 ?-999 ? NI NI B 200 mLEU~B 78 6.32 34.67 79.80 5.85 34.43 80.64 7.76 36.48 78.83 7.97 36.88 77.69 6.37 36.03 79.25 5.82 37.04 80.25 3 0 17.34-999 ?-999 ?-999 ? NI NI B 200 mALA~B 79 8.70 36.44 79.77 8.41 36.02 80.64 10.66 36.37 78.30 11.25 37.08 77.48 10.03 36.98 79.54 10.91 36.77 80.75 2 0 19.26-999 ?-999 ?-999 ? NI NI B 200 mLYS~B 80 10.54 35.05 78.14 10.02 34.59 78.85 10.41 34.81 75.71 11.02 35.17 74.70 11.14 34.39 76.98 11.10 32.87 77.14 2 0 20.77-999 ?-999 ?-999 ? NI NI B 200 mLEU~B 81 9.10 34.78 75.78 8.73 34.36 76.61 8.73 36.74 74.32 8.85 37.07 73.14 8.28 35.32 74.70 6.83 35.34 75.15 3 0 17.64-999 ?-999 ?-999 ? NI NI B 200 mALA~B 82 8.98 37.56 75.33 8.89 37.15 76.24 10.65 39.05 74.32 10.74 39.77 73.32 9.36 38.95 75.10 9.50 39.69 76.43 2 0 16.21-999 ?-999 ?-999 ? NI NI B 200 mGLU~B 83 11.67 38.31 74.75 11.47 37.74 75.54 12.92 37.81 72.67 13.55 38.34 71.75 12.97 38.38 74.08 14.02 37.65 74.91 2 0 19.36-999 ?-999 ?-999 ? NI NI B 200 mTHR~B 84 12.16 36.74 72.49 11.73 36.39 73.33 11.41 37.15 70.18 12.02 37.42 69.13 11.98 36.14 71.18 11.03 34.93 71.27 2 0 19.60-999 ?-999 ?-999 ? NI NI B 200 mTYR~B 85 10.25 37.71 70.51 9.91 37.47 71.42 10.21 39.97 69.44 10.06 40.64 68.42 9.56 38.61 69.59 8.07 38.72 69.95 3 0 16.31-999 ?-999 ?-999 ? NI NI B 200 mTHR~B 86 10.96 40.37 70.45 10.95 39.78 71.26 12.82 41.44 69.29 13.10 42.33 68.49 11.72 41.61 70.32 12.31 42.06 71.65 2 0 16.70-999 ?-999 ?-999 ? NI NI B 200 mGLU~B 87 13.44 40.27 69.30 13.15 39.64 70.02 13.90 39.82 66.91 14.47 40.33 65.95 14.48 39.97 68.32 15.28 38.73 68.72 2 0 20.10-999 ?-999 ?-999 ? NI NI B 200 mLYS~B 88 12.76 39.13 66.78 12.41 38.73 67.63 11.75 40.38 64.94 11.99 40.70 63.77 12.13 39.01 65.47 10.88 38.14 65.54 2 0 19.15-999 ?-999 ?-999 ? NI NI B 200 mTHR~B 89 11.16 41.21 65.81 11.05 40.83 66.73 11.93 43.40 64.98 11.89 44.07 63.95 10.73 42.54 65.40 9.95 43.23 66.51 2 0 16.60-999 ?-999 ?-999 ? NI NI B 200 mARG~B 90 12.99 43.36 65.77 12.88 42.77 66.58 14.76 43.73 64.11 15.16 44.59 63.32 14.21 44.11 65.48 15.28 43.84 66.54 2 0 19.31-999 ?-999 ?-999 ? NI NI B 200 mGLN~B 91 14.77 42.43 63.82 14.34 41.84 64.50 14.57 42.33 61.36 15.12 42.69 60.31 15.37 41.95 62.58 15.60 40.44 62.65 2 0 21.92-999 ?-999 ?-999 ? NI NI B 200 mLEU~B 92 13.25 42.27 61.48 12.92 41.92 62.36 12.68 44.13 60.01 12.85 44.44 58.83 12.38 42.69 60.39 10.93 42.54 60.79 3 0 20.28-999 ?-999 ?-999 ? NI NI B 200 mILE~B 93 12.73 45.01 61.00 12.65 44.62 61.92 14.30 46.70 60.18 14.47 47.49 59.25 12.91 46.43 60.73 12.71 47.28 61.99 3 0 19.90-999 ?-999 ?-999 ? NI NI B 200 mGLU~B 94 15.29 46.02 60.74 15.01 45.37 61.44 16.91 45.86 58.88 17.82 46.38 58.24 16.68 46.25 60.34 17.65 45.49 61.25 2 0 23.34-999 ?-999 ?-999 ? NI NI B 200 mSER~B 95 16.08 44.96 58.37 15.33 44.70 58.97 15.63 45.26 55.95 15.59 44.88 54.79 16.30 44.42 57.03 15.78 42.99 56.95 2 0 24.98-999 ?-999 ?-999 ? NI NI B 200 mMETB 96 15.10 46.42 56.34 15.23 46.63 57.30 15.34 48.27 54.73 16.26 48.80 55.35 14.41 47.27 55.39 13.26 48.00 56.08 2 0 24.31-999 ?-999 ?-999 ? NI NI B 200 mSER.B 97 15.09 48.54 53.45 14.37 47.97 53.05 15.18 50.91 53.02 14.13 50.96 53.64 15.82 49.56 52.72 15.78 49.28 51.21 2 0 27.21-999 ?-999 ?-999 ? NI NI B 200 mASP.B 98 15.80 51.99 52.58 16.62 51.81 52.03 14.09 53.71 52.04 13.28 54.54 52.44 15.30 53.32 52.89 16.41 54.37 52.76 2 0 27.21-999 ?-999 ?-999 ? NI NI B 200 mASP~B 99 13.97 53.09 50.88 14.71 52.46 50.65 11.56 52.65 50.57 10.44 53.11 50.36 12.81 53.33 50.03 13.07 52.88 48.60 2 0 27.70-999 ?-999 ?-999 ? NI NI B 200 mASP~B 100 11.77 51.53 51.26 12.73 51.26 51.32 9.87 51.69 52.77 8.65 51.60 52.81 10.69 50.78 51.87 11.23 49.58 52.65 2 0 24.59-999 ?-999 ?-999 ? NI NI B 200 mPHE~B 101 10.56 52.57 53.47 11.55 52.55 53.31 9.04 54.52 53.67 8.28 55.26 54.30 9.90 53.50 54.39 10.94 54.17 55.29 3 0 22.64-999 ?-999 ?-999 ? NI NI B 200 mASP~B 102 9.13 54.56 52.35 9.78 53.91 51.96 7.20 54.82 50.87 6.28 55.47 50.38 8.34 55.51 51.57 9.23 56.21 50.55 2 0 24.58-999 ?-999 ?-999 ? NI NI B 200 mARG.B 103 7.26 53.50 50.82 8.06 53.10 51.26 4.86 53.05 50.77 4.73 53.24 51.98 6.22 52.72 50.17 6.51 51.22 50.32 2 0 24.10-999 ?-999 ?-999 ? NI NI B 200 mTHR^B 104 3.85 53.12 49.92 4.10 52.99 48.97 1.76 52.08 50.69 1.82 51.13 49.92 2.49 53.38 50.38 1.70 54.16 49.33 2 0 22.77-999 ?-999 ?-999 ? NI NI B 200 mLEU^B 105 1.08 52.04 51.83 1.13 52.89 52.36 -1.15 51.09 52.09 -1.68 52.08 52.60 0.34 50.86 52.24 0.69 50.51 53.68 3 0 19.99-999 ?-999 ?-999 ? NI NI B 200 mASP^B 106 -1.83 50.17 51.41 -1.26 49.44 51.03 -3.99 49.63 52.42 -4.18 48.42 52.47 -3.27 50.27 51.24 -3.70 49.60 49.93 2 0 20.50-999 ?-999 ?-999 ? NI NI B 200 mLEU~B 107 -4.40 50.47 53.37 -4.30 51.44 53.15 -6.40 50.39 54.84 -6.88 50.39 55.97 -4.95 49.98 54.61 -4.07 50.46 55.76 3 0 17.15-999 ?-999 ?-999 ? NI NI B 200 mTHR~B 108 -7.10 50.74 53.77 -6.61 50.66 52.90 -9.32 50.12 54.59 -10.15 50.42 55.44 -8.48 51.18 53.91 -9.09 51.53 52.55 2 0 18.61-999 ?-999 ?-999 ? NI NI B 200 mALA~B 109 -9.11 48.87 54.20 -8.40 48.77 53.50 -9.70 47.69 56.30 -10.50 47.06 56.98 -9.85 47.76 54.78 -9.41 46.46 54.15 2 0 17.90-999 ?-999 ?-999 ? NI NI B 200 mILE~B 110 -8.67 48.35 56.82 -8.20 48.95 56.18 -8.36 49.46 59.03 -9.01 49.51 60.07 -8.28 48.17 58.22 -6.86 47.59 58.32 3 0 14.14-999 ?-999 ?-999 ? NI NI B 200 mPHE~B 111 -7.67 50.50 58.55 -7.15 50.29 57.73 -8.56 52.75 58.38 -8.68 53.93 58.70 -7.70 51.81 59.19 -6.29 52.39 59.28 3 0 13.61-999 ?-999 ?-999 ? NI NI B 200 mGLY~B 112 -9.15 52.23 57.31 -8.98 51.25 57.19 -9.16 54.15 55.78 -9.63 55.27 55.68 -9.96 53.03 56.41-999.99-999.99-999.99 1 0 17.20-999 ?-999 ?-999 ? NI NI B 200 mTHR.B 113 -7.94 53.83 55.35 -7.70 52.87 55.43 -5.74 54.32 54.30 -5.28 53.26 54.73 -7.07 54.87 54.81 -6.80 55.95 55.86 2 0 18.48-999 ?-999 ?-999 ? NI NI B 200 mGLN^B 114 -5.13 55.04 53.36 -5.66 55.82 53.03 -2.77 55.54 53.59 -3.09 56.58 54.14 -3.81 54.70 52.86 -3.72 54.91 51.35 2 0 19.93-999 ?-999 ?-999 ? NI NI B 200 mMETB 115 -1.52 55.08 53.59 -1.32 54.42 52.87 0.83 55.15 54.15 1.03 54.06 53.63 -0.57 55.54 54.58 -0.90 54.84 55.89 2 0 18.92-999 ?-999 ?-999 ? NI NI B 200 mSER^B 116 1.80 56.03 54.36 1.50 56.93 54.70 3.67 54.68 55.15 3.18 54.66 56.27 3.19 55.68 54.10 4.10 56.92 54.10 2 0 20.35-999 ?-999 ?-999 ? NI NI B 200 mTHR~B 117 4.63 53.85 54.77 4.95 53.98 53.83 5.74 53.52 56.94 5.72 52.93 58.02 5.16 52.86 55.69 6.21 52.00 54.99 2 0 18.87-999 ?-999 ?-999 ? NI NI B 200 mALA~B 118 6.26 54.73 56.80 6.22 55.09 55.87 5.74 55.93 58.90 5.92 55.85 60.11 6.82 55.45 57.94 7.66 56.62 57.48 2 0 18.83-999 ?-999 ?-999 ? NI NI B 200 mGLN~B 119 4.62 56.43 58.38 4.63 56.51 57.38 2.95 55.60 59.96 2.53 55.69 61.11 3.49 56.82 59.23 2.36 57.44 58.41 2 0 16.86-999 ?-999 ?-999 ? NI NI B 200 mPHE~B 120 2.96 54.47 59.26 3.35 54.58 58.35 3.32 52.75 60.93 2.82 52.32 61.96 2.45 53.22 59.76 2.44 52.20 58.63 3 0 14.36-999 ?-999 ?-999 ? NI NI B 200 mLEU~B 121 4.63 52.87 60.77 4.92 53.23 59.89 5.46 53.46 63.00 5.66 53.07 64.14 5.54 52.48 61.84 6.98 52.39 61.34 3 0 14.21-999 ?-999 ?-999 ? NI NI B 200 mGLN~B 122 5.16 54.72 62.71 5.04 54.93 61.74 3.80 55.31 64.60 3.78 55.46 65.80 5.02 55.68 63.79 4.89 57.11 63.29 2 0 14.07-999 ?-999 ?-999 ? NI NI B 200 mLEU~B 123 2.77 54.82 63.92 2.88 54.81 62.93 1.92 53.14 65.52 1.41 53.04 66.62 1.59 54.34 64.61 0.49 53.99 63.60 3 0 10.88-999 ?-999 ?-999 ? NI NI B 200 mALA~B 124 2.79 52.25 65.05 3.14 52.45 64.13 3.91 51.55 67.11 3.68 51.03 68.19 3.18 51.10 65.85 4.05 50.17 65.04 2 0 9.53-999 ?-999 ?-999 ? NI NI B 200 mMETB 125 4.79 52.52 66.96 4.94 52.79 66.01 4.51 53.78 69.07 4.63 53.60 70.27 5.48 53.13 68.08 6.48 54.17 67.58 2 0 11.15-999 ?-999 ?-999 ? NI NI B 200 mASP~B 126 3.55 54.53 68.55 3.55 54.57 67.55 1.83 54.19 70.19 1.52 54.39 71.35 2.59 55.23 69.39 1.64 56.06 68.52 2 0 9.92-999 ?-999 ?-999 ? NI NI B 200 mHIS~B 127 1.57 53.06 69.56 1.95 53.01 68.63 1.60 51.34 71.30 1.09 51.17 72.43 0.80 52.00 70.16 0.39 51.00 69.08 3 0 -6.27-999 ?-999 ?-999 ? NI NI B 200s mGLU~B 128 2.84 50.97 71.02 3.07 51.04 70.05 3.90 51.50 73.22 3.78 51.12 74.37 3.76 50.50 72.05 5.14 50.22 71.45 2 0 7.93-999 ?-999 ?-999 ? NI NI B 200 mILE~B 129 4.16 52.77 72.93 4.21 52.97 71.95 3.08 53.89 74.83 3.12 53.98 76.06 4.35 53.75 74.00 4.76 55.13 73.42 3 0 10.26-999 ?-999 ?-999 ? NI NI B 200 mHIS~B 130 1.94 53.91 74.14 2.06 53.90 73.15 0.46 52.78 75.78 0.09 53.00 76.93 0.64 53.94 74.79 -0.44 53.89 73.71 3 0 8.11-999 ?-999 ?-999 ? NI NI B 200 mHIS~B 131 0.72 51.55 75.34 1.03 51.50 74.40 1.60 50.31 77.33 1.32 49.85 78.42 0.53 50.40 76.23 0.48 49.10 75.42 3 0 -6.77-999 ?-999 ?-999 ? NI NI B 200s mLYS~B 132 2.81 50.75 77.04 2.94 51.05 76.09 3.44 51.70 79.15 3.71 51.43 80.30 3.87 50.76 78.03 5.19 51.24 77.43 2 0 10.36-999 ?-999 ?-999 ? NI NI B 200 mGLY~B 133 2.78 52.79 78.80 2.66 52.92 77.82 1.33 52.99 80.78 1.39 53.18 82.00 2.28 53.70 79.82-999.99-999.99-999.99 1 0 10.21-999 ?-999 ?-999 ? NI NI A 200 mGLN~B 134 0.45 52.17 80.23 0.46 52.16 79.23 0.30 50.35 81.89 -0.02 50.14 83.06 -0.44 51.37 81.04 -1.41 50.65 80.14 2 0 10.60-999 ?-999 ?-999 ? NI NI B 200 mLEU~B 135 1.27 49.70 81.27 1.42 49.97 80.32 2.67 49.28 83.19 2.69 48.64 84.24 2.05 48.68 81.94 3.12 48.16 81.00 3 0 11.87-999 ?-999 ?-999 ? NI NI B 200 mPHE~B 136 3.14 50.52 83.10 3.11 50.91 82.17 2.66 51.23 85.43 3.03 51.02 86.58 3.66 51.24 84.27 4.05 52.68 83.92 3 0 11.77-999 ?-999 ?-999 ? NI NI A 200 mVAL~B 137 1.39 51.48 85.13 1.21 51.63 84.16 0.18 50.10 86.75 0.12 49.93 87.96 0.38 51.51 86.17 -0.97 52.09 85.67 3 0 12.96-999 ?-999 ?-999 ? NI NI A 200 mTYR~B 138 0.12 49.10 85.88 0.14 49.38 84.92 1.12 47.41 87.33 0.87 47.01 88.46 0.02 47.71 86.32 0.17 46.74 85.14 3 0 15.20-999 ?-999 ?-999 ? NI NI B 200 mVAL~B 139 2.36 47.61 86.90 2.43 48.05 86.00 3.57 47.91 89.08 3.91 47.26 90.06 3.51 47.23 87.70 4.81 47.44 86.91 3 0 16.38-999 ?-999 ?-999 ? NI NI A 200 mARG~B 140 3.23 49.20 89.15 3.05 49.64 88.27 2.03 49.24 91.28 2.17 49.06 92.49 3.14 49.88 90.46 2.87 51.38 90.31 2 0 15.15-999 ?-999 ?-999 ? NI NI A 200 mGLY~B 141 0.93 48.91 90.62 0.93 49.15 89.65 0.22 46.95 91.95 -0.30 46.61 93.01 -0.19 48.26 91.28-999.99-999.99-999.99 1 0 17.82-999 ?-999 ?-999 ? NI NI A 200 mMETB 142 1.16 46.23 91.35 1.51 46.63 90.50 2.56 45.20 93.06 2.90 44.29 93.81 1.61 44.95 91.90 2.33 44.13 90.85 2 0 20.38-999 ?-999 ?-999 ? NI NI A 200 mGLY~B 143 3.00 46.45 93.17 2.76 47.05 92.41 5.18 47.32 94.05 5.89 47.72 94.98 3.76 46.88 94.32-999.99-999.99-999.99 1 0 19.64-999 ?-999 ?-999 ? NI NI A 200 mHIS~B 144 5.62 47.24 92.81 4.96 46.90 92.14 7.07 49.16 92.45 6.20 49.81 91.87 6.98 47.64 92.49 7.42 47.02 91.16 3 0 17.86-999 ?-999 ?-999 ? NI NI A 200 mTHR~B 145 8.10 49.72 93.07 8.77 49.07 93.43 9.44 51.76 92.49 9.47 52.94 92.15 8.22 51.18 93.20 8.24 51.61 94.67 2 0 15.59-999 ?-999 ?-999 ? NI NI A 200 mASP~B 146 10.45 50.93 92.28 10.31 50.00 92.63 11.52 51.11 90.07 11.90 50.05 89.56 11.66 51.36 91.57 12.89 50.63 92.12 2 0 15.32-999 ?-999 ?-999 ? NI NI A 200 mLEU~B 147 10.98 52.08 89.36 10.79 52.92 89.87 11.68 52.68 87.07 12.13 53.76 87.45 10.71 51.89 87.95 9.26 52.24 87.63 3 0 12.78-999 ?-999 ?-999 ? NI NI A 200 mPRO~B 148 11.99 52.13 85.89 11.55 51.24 85.73 12.25 54.02 84.41 11.04 54.15 84.56 12.89 52.76 84.93 12.95 51.74 83.78 3 0 12.20-999 ?-999 ?-999 ? NI NI A 200 mLEU~B 149 13.04 54.93 83.84 14.02 54.79 83.99 11.69 55.44 81.90 12.09 54.42 81.32 12.48 56.02 83.05 13.58 56.90 82.47 3 0 9.23-999 ?-999 ?-999 ? NI NI A 200 mPHE~B 150 10.58 56.08 81.54 10.40 56.94 82.02 10.43 55.24 79.17 9.99 54.38 78.40 9.72 55.52 80.49 8.42 56.33 80.31 3 0 8.37-999 ?-999 ?-999 ? NI NI A 200 mVAL~B 151 11.54 55.94 78.92 11.77 56.61 79.62 13.83 55.73 78.00 14.31 56.55 78.79 12.34 55.71 77.71 12.04 56.78 76.61 3 0 10.69-999 ?-999 ?-999 ? NI NI A 200 mLYS~B 152 14.57 54.83 77.35 14.03 54.22 76.75 16.80 55.67 76.61 16.68 55.62 75.38 16.02 54.74 77.50 16.52 53.32 77.26 2 0 13.81-999 ?-999 ?-999 ? NI NI A 200 mARG~B 153 17.64 56.48 77.25 17.58 56.37 78.25 19.29 56.87 75.42 20.12 57.57 74.84 18.55 57.43 76.63 19.58 57.89 77.66 2 0 14.90-999 ?-999 ?-999 ? NI NI A 200 mGLY~B 154 19.02 55.62 75.05 18.38 55.15 75.66 18.61 54.16 73.10 18.15 54.55 72.02 19.61 55.02 73.87-999.99-999.99-999.99 1 0 17.97-999 ?-999 ?-999 ? NI NI A 200 mSER~C -2 3.52 -12.39 23.97 4.29 -12.99 24.19 2.09 -10.66 24.86 1.99 -11.17 25.98 2.40 -11.52 23.65 1.17 -12.34 23.25 2 0 -35.89-999 ?-999 ?-999 ? NI NI D 200s mASN~C -1 1.93 -9.36 24.65 2.00 -9.10 23.69 0.77 -8.93 26.85 -0.20 -9.65 26.61 1.68 -8.41 25.74 1.14 -7.08 25.19 2 0 32.57-999 ?-999 ?-999 ? NI NI D 200 mALA~C 0 1.12 -8.55 28.08 1.91 -7.95 28.10 -0.99 -8.34 29.40 -1.97 -9.03 29.67 0.40 -8.97 29.27 1.24 -8.68 30.51 2 0 30.51-999 ?-999 ?-999 ? NI NI D 200 mMETC 1 -1.09 -7.03 29.22 -0.21 -6.57 29.03 -2.38 -5.09 28.40 -1.38 -4.78 27.76 -2.37 -6.33 29.29 -2.72 -5.97 30.73 2 0 29.84-999 ?-999 ?-999 ? NI NI D 200 mSER~C 2 -3.52 -4.39 28.37 -4.23 -4.72 28.98 -3.19 -1.95 28.14 -3.29 -1.81 29.36 -3.67 -3.24 27.48 -5.12 -3.09 27.00 2 0 28.86-999 ?-999 ?-999 ? NI NI C 200 mARG~C 3 -2.71 -1.02 27.32 -2.70 -1.28 26.36 -3.25 0.90 28.72 -2.93 1.28 29.85 -2.23 0.27 27.81 -1.95 1.22 26.65 2 0 25.62-999 ?-999 ?-999 ? NI NI C 200 mALA~C 4 -4.48 1.05 28.23 -4.59 0.73 27.29 -5.54 1.01 30.42 -5.50 1.72 31.42 -5.56 1.62 29.03 -6.90 1.39 28.38 2 0 23.91-999 ?-999 ?-999 ? NI NI C 200 mLYS~C 5 -5.55 -0.32 30.47 -5.47 -0.77 29.57 -4.48 -0.76 32.66 -4.64 -0.73 33.88 -5.66 -1.04 31.73 -5.79 -2.53 31.49 2 0 25.28-999 ?-999 ?-999 ? NI NI C 200 mLYS~C 6 -3.30 -0.57 32.08 -3.30 -0.70 31.09 -2.28 1.20 33.42 -2.02 1.43 34.60 -2.13 -0.20 32.85 -0.87 -0.26 31.98 2 0 23.99-999 ?-999 ?-999 ? NI NI D 200 mTRP~C 7 -2.71 2.14 32.56 -2.87 1.81 31.63 -3.97 3.62 34.07 -3.86 4.41 35.00 -2.90 3.52 32.98 -3.30 4.39 31.80 3 0 20.48-999 ?-999 ?-999 ? NI NI C 200 mVAL~C 8 -5.00 2.80 33.96 -4.97 2.17 33.18 -5.55 2.37 36.28 -5.84 2.96 37.32 -6.07 2.84 34.93 -7.26 1.97 34.49 3 0 20.71-999 ?-999 ?-999 ? NI NI C 200 mGLN~C 9 -4.77 1.31 36.26 -4.59 0.92 35.36 -3.29 1.83 38.14 -3.27 2.01 39.35 -4.23 0.80 37.51 -3.52 -0.51 37.24 2 0 21.28-999 ?-999 ?-999 ? NI NI D 200 mTYR~C 10 -2.51 2.51 37.30 -2.59 2.22 36.35 -2.45 4.72 38.35 -2.13 5.25 39.41 -1.63 3.58 37.75 -0.78 4.07 36.58 3 0 18.48-999 ?-999 ?-999 ? NI NI D 200 mPHE~C 11 -3.52 5.09 37.65 -3.65 4.57 36.81 -4.98 5.85 39.46 -4.89 6.66 40.37 -4.40 6.16 38.10 -5.51 6.38 37.06 3 0 16.71-999 ?-999 ?-999 ? NI NI C 200 mLEU~C 12 -5.55 4.66 39.59 -5.47 4.08 38.78 -5.26 4.06 41.99 -5.65 4.27 43.13 -6.21 4.24 40.81 -6.97 2.94 40.58 3 0 18.71-999 ?-999 ?-999 ? NI NI C 200 mSER~C 13 -4.03 3.66 41.71 -3.84 3.52 40.74 -2.83 4.78 43.54 -2.44 4.78 44.71 -3.06 3.47 42.77 -1.74 2.94 42.21 2 0 16.14-999 ?-999 ?-999 ? NI NI D 200 mHIS~C 14 -3.10 5.89 42.86 -3.35 5.74 41.90 -4.39 7.76 43.85 -4.57 8.28 44.95 -3.03 7.21 43.47 -2.31 8.19 42.55 3 0 14.59-999 ?-999 ?-999 ? NI NI D 200 mARG~C 15 -5.36 7.66 42.96 -5.12 7.17 42.12 -7.36 7.57 44.41 -8.09 8.23 45.14 -6.67 8.24 43.21 -7.55 8.19 41.96 2 0 15.18-999 ?-999 ?-999 ? NI NI C 200 mHIS~C 16 -7.09 6.29 44.65 -6.51 5.85 43.97 -7.19 6.29 47.12 -7.97 6.45 48.04 -7.66 5.63 45.82 -7.29 4.16 45.87 3 0 17.94-999 ?-999 ?-999 ? NI NI D 200 mVAL~C 17 -5.92 6.66 47.18 -5.38 6.42 46.38 -6.05 8.73 48.44 -6.41 9.18 49.51 -5.39 7.36 48.33 -3.86 7.53 48.22 3 0 14.74-999 ?-999 ?-999 ? NI NI D 200 mTHR~C 18 -6.23 9.39 47.30 -5.91 8.92 46.48 -8.23 10.63 47.93 -8.62 11.48 48.71 -6.85 10.71 47.31 -7.00 11.26 45.89 2 0 14.45-999 ?-999 ?-999 ? NI NI C 200 mMETC 19 -8.95 9.58 47.56 -8.50 8.98 46.91 -10.26 9.03 49.59 -11.11 9.52 50.33 -10.27 9.35 48.08 -10.91 8.22 47.31 2 0 17.04-999 ?-999 ?-999 ? NI NI C 200 mGLU~C 20 -9.30 8.23 50.03 -8.70 7.86 49.31 -8.99 9.22 52.25 -9.65 9.43 53.27 -9.16 7.92 51.45 -7.99 6.96 51.67 2 0 18.02-999 ?-999 ?-999 ? NI NI D 200 mLEU~C 21 -8.14 10.11 51.75 -7.68 9.80 50.92 -9.17 12.25 52.38 -9.47 12.92 53.37 -7.90 11.40 52.37 -6.79 12.15 51.64 3 0 16.70-999 ?-999 ?-999 ? NI NI D 200 mILE~C 22 -9.90 12.24 51.28 -9.56 11.64 50.55 -12.15 12.64 52.19 -12.84 13.49 52.74 -11.10 13.05 51.16 -11.69 13.00 49.75 3 0 16.60-999 ?-999 ?-999 ? NI NI C 200 mHIS~C 23 -12.24 11.35 52.47 -11.63 10.77 51.94 -12.85 11.32 54.90 -13.73 11.33 55.76 -13.17 10.86 53.48 -13.29 9.34 53.41 3 0 20.39-999 ?-999 ?-999 ? NI NI C 200 mLYS~C 24 -11.60 11.71 55.14 -10.98 11.63 54.36 -11.59 13.66 56.64 -11.43 14.21 57.73 -11.22 12.20 56.46 -9.72 12.01 56.69 2 0 20.64-999 ?-999 ?-999 ? NI NI D 200 mILE~C 25 -12.10 14.28 55.58 -12.19 13.71 54.77 -13.98 15.88 55.87 -14.78 15.70 54.95 -12.48 15.68 55.65 -12.14 16.41 54.36 3 0 19.35-999 ?-999 ?-999 ? NI NI C 200 mASP~C 26 -14.36 16.25 57.08 -13.62 16.34 57.74 -16.19 17.92 56.96 -15.34 18.79 56.74 -15.77 16.52 57.39 -16.08 16.28 58.87 2 0 22.15-999 ?-999 ?-999 ? NI NI C 200 mGLU~C 27 -17.50 18.13 56.83 -18.06 17.34 57.09 -17.43 20.57 57.12 -17.25 21.65 56.57 -18.03 19.40 56.36 -19.56 19.42 56.49 2 0 22.12-999 ?-999 ?-999 ? NI NI C 200 mALA~C 28 -17.12 20.34 58.39 -17.28 19.40 58.69 -15.25 21.92 58.76 -14.90 23.07 59.03 -16.59 21.39 59.26 -16.46 20.87 60.68 2 0 23.31-999 ?-999 ?-999 ? NI NI C 200 mHIS~C 29 -14.51 21.08 58.05 -14.94 20.18 57.90 -13.17 21.72 56.05 -12.10 21.95 55.49 -13.20 21.45 57.55 -12.17 20.38 57.90 3 0 20.07-999 ?-999 ?-999 ? NI NI C 200 mTYR~C 30 -14.33 21.70 55.40 -15.13 21.50 55.97 -13.62 23.20 53.58 -12.97 23.27 52.53 -14.39 21.95 53.96 -15.85 22.07 53.50 3 0 17.71-999 ?-999 ?-999 ? NI NI C 200 mASP~C 31 -13.68 24.21 54.44 -14.17 24.00 55.29 -11.75 25.74 54.86 -11.27 26.87 54.92 -13.08 25.50 54.14 -14.07 26.63 54.43 2 0 17.28-999 ?-999 ?-999 ? NI NI C 200 mTYR~C 32 -11.16 24.67 55.41 -11.71 23.83 55.35 -8.74 25.16 55.05 -8.73 24.74 53.90 -9.84 24.75 56.03 -9.48 23.41 56.66 3 0 17.32-999 ?-999 ?-999 ? NI NI C 200 mLYS~C 33 -7.81 25.99 55.53 -7.96 26.27 56.47 -5.42 26.47 55.59 -5.42 27.10 56.64 -6.67 26.43 54.73 -6.91 27.83 54.17 2 0 15.47-999 ?-999 ?-999 ? NI NI C 200 mPRO~C 34 -4.35 25.81 55.15 -4.48 25.36 54.27 -2.50 27.19 56.03 -1.89 27.52 57.04 -3.10 25.79 55.92 -2.18 24.91 55.06 3 0 16.16-999 ?-999 ?-999 ? NI NI C 200 mTHR~C 35 -2.67 27.99 54.98 -3.17 27.58 54.22 -3.27 30.28 54.46 -4.23 29.82 53.84 -2.17 29.36 54.97 -0.95 29.52 54.04 2 0 16.37-999 ?-999 ?-999 ? NI NI C 200 mPRO~C 36 -3.14 31.58 54.72 -2.31 31.84 55.21 -4.32 32.60 52.76 -5.39 32.95 52.26 -4.18 32.53 54.28 -3.69 33.87 54.85 3 0 17.29-999 ?-999 ?-999 ? NI NI C 200 mTHR~C 37 -3.25 32.26 52.03 -2.46 31.96 52.57 -3.41 30.96 49.88 -3.25 30.85 48.66 -3.27 32.33 50.57 -2.01 33.04 50.02 2 0 14.23-999 ?-999 ?-999 ? NI NI C 200 mSER~C 38 -3.70 29.92 50.66 -3.77 30.13 51.63 -5.36 28.33 49.76 -6.26 28.97 50.31 -3.89 28.58 50.10 -3.42 27.51 51.07 2 0 11.63-999 ?-999 ?-999 ? NI NI C 200 mMETC 39 -5.59 27.40 48.84 -4.76 27.06 48.39 -7.55 26.28 49.77 -6.84 25.76 50.62 -6.92 26.91 48.53 -6.83 25.85 47.44 2 0 10.07-999 ?-999 ?-999 ? NI NI C 200 mTHR~C 40 -8.87 26.31 49.86 -9.35 26.87 49.18 -9.44 24.08 50.57 -9.24 23.71 49.42 -9.53 25.56 50.91 -11.01 25.91 51.02 2 0 12.76-999 ?-999 ?-999 ? NI NI C 200 mALA~C 41 -9.59 23.23 51.58 -9.69 23.66 52.48 -10.62 21.43 50.26 -10.33 20.62 49.39 -9.60 21.81 51.34 -9.89 21.08 52.62 2 0 12.89-999 ?-999 ?-999 ? NI NI C 200 mLYS~C 42 -11.80 22.03 50.32 -11.91 22.71 51.05 -12.43 22.14 47.96 -12.66 21.43 46.98 -12.84 21.69 49.35 -14.19 22.28 49.73 2 0 13.25-999 ?-999 ?-999 ? NI NI C 200 mGLN~C 43 -11.82 23.31 47.87 -11.74 23.80 48.73 -10.26 22.90 46.00 -10.24 22.64 44.79 -11.34 23.80 46.58 -10.79 25.21 46.72 2 0 10.29-999 ?-999 ?-999 ? NI NI C 200 mLEU~C 44 -9.37 22.44 46.86 -9.53 22.70 47.81 -8.76 20.30 45.88 -8.39 19.88 44.78 -8.24 21.62 46.43 -7.30 21.36 47.60 3 0 8.05-999 ?-999 ?-999 ? NI NI C 200 mALA~C 45 -9.64 19.67 46.65 -9.91 20.17 47.47 -10.96 18.42 45.04 -10.91 17.53 44.19 -10.15 18.35 46.32 -11.01 17.81 47.46 2 0 10.17-999 ?-999 ?-999 ? NI NI C 200 mTHR~C 46 -11.71 19.51 44.91 -11.62 20.16 45.67 -11.72 19.90 42.52 -11.96 19.28 41.48 -12.57 19.71 43.77 -13.49 20.91 43.99 2 0 10.29-999 ?-999 ?-999 ? NI NI C 200 mHIS~C 47 -10.72 20.75 42.64 -10.67 21.20 43.53 -9.11 19.73 41.02 -8.94 19.58 39.82 -9.77 21.00 41.56 -8.72 22.00 42.02 3 0 -6.72-999 ?-999 ?-999 ? NI NI C 200s mMETC 48 -8.75 18.82 41.92 -8.96 19.07 42.87 -9.07 16.70 40.72 -8.70 16.16 39.68 -8.11 17.57 41.52 -7.64 16.78 42.76 2 0 7.11-999 ?-999 ?-999 ? NI NI C 200 mLEU~C 49 -10.29 16.55 41.22 -10.44 17.04 42.08 -11.60 16.26 39.17 -11.61 15.52 38.20 -11.30 15.73 40.56 -12.59 15.68 41.38 3 0 10.53-999 ?-999 ?-999 ? NI NI C 200 mPHE~C 50 -11.83 17.57 39.08 -11.67 18.09 39.92 -11.12 18.23 36.83 -11.26 17.89 35.66 -12.27 18.15 37.82 -12.90 19.53 38.04 3 0 10.19-999 ?-999 ?-999 ? NI NI C 200 mSER~C 51 -9.96 18.68 37.30 -9.94 18.91 38.27 -8.54 17.44 35.75 -8.37 17.34 34.54 -8.85 18.80 36.38 -7.61 19.42 37.04 2 0 7.62-999 ?-999 ?-999 ? NI NI C 200 mPHE~C 52 -8.50 16.38 36.54 -8.71 16.54 37.51 -9.22 14.62 34.96 -8.89 14.10 33.90 -8.17 15.09 35.96 -7.93 14.03 37.01 3 0 9.87-999 ?-999 ?-999 ? NI NI C 200 mTYR~C 53 -10.48 14.81 35.30 -10.63 15.17 36.22 -11.32 15.21 33.03 -11.50 14.62 31.97 -11.55 14.51 34.37 -12.89 14.93 34.95 3 0 12.87-999 ?-999 ?-999 ? NI NI C 200 mASN~C 54 -10.90 16.47 33.07 -10.80 16.85 33.99 -9.49 16.64 31.02 -9.58 16.54 29.79 -10.64 17.22 31.83 -10.42 18.71 32.12 2 0 12.23-999 ?-999 ?-999 ? NI NI C 200 mPHE~C 55 -8.40 16.26 31.69 -8.42 16.48 32.66 -7.78 14.31 30.32 -7.51 14.10 29.13 -7.30 15.58 31.02 -6.20 15.20 32.01 3 0 12.15-999 ?-999 ?-999 ? NI NI C 200 mALA~C 56 -8.48 13.46 31.06 -8.64 13.75 32.00 -9.96 12.44 29.37 -9.89 11.84 28.31 -8.97 12.20 30.50 -9.59 11.32 31.58 2 0 15.26-999 ?-999 ?-999 ? NI NI C 200 mASN~C 57 -10.89 13.36 29.60 -10.86 13.77 30.51 -11.17 14.11 27.29 -11.48 13.61 26.21 -11.87 13.70 28.58 -12.72 14.86 29.07 2 0 16.85-999 ?-999 ?-999 ? NI NI C 200 mTHR~C 58 -10.21 15.01 27.42 -10.03 15.29 28.36 -8.71 14.41 25.60 -8.66 14.32 24.37 -9.48 15.52 26.27 -8.51 16.62 26.71 2 0 16.69-999 ?-999 ?-999 ? NI NI C 200 mALA~C 59 -8.10 13.56 26.42 -8.28 13.73 27.39 -8.10 11.50 25.15 -7.74 11.09 24.05 -7.26 12.48 25.94 -6.60 11.77 27.12 2 0 17.86-999 ?-999 ?-999 ? NI NI C 200 mLYS~C 60 -9.23 11.14 25.73 -9.42 11.63 26.58 -10.58 10.54 23.79 -10.57 9.74 22.86 -10.10 10.12 25.17 -11.29 9.88 26.10 2 0 20.62-999 ?-999 ?-999 ? NI NI C 200 mHIS~C 61 -10.98 11.80 23.66 -10.85 12.35 24.48 -10.53 13.03 21.55 -10.91 13.65 20.56 -11.54 12.29 22.41 -12.74 13.20 22.67 3 0 22.05-999 ?-999 ?-999 ? NI NI C 200 mGLY~C 62 -9.26 12.96 21.93 -9.10 12.44 22.77 -8.52 15.07 20.85 -8.01 15.61 19.87 -8.21 13.62 21.17-999.99-999.99-999.99 1 0 21.50-999 ?-999 ?-999 ? NI NI C 200 mASP~C 63 -9.35 15.70 21.68 -9.60 15.16 22.49 -9.39 18.06 22.51 -9.96 18.09 23.61 -9.83 17.06 21.43 -11.36 17.06 21.28 2 0 20.49-999 ?-999 ?-999 ? NI NI C 200 mPRO~C 64 -8.39 18.89 22.19 -8.05 18.73 21.26 -8.83 20.98 23.56 -8.64 21.56 24.62 -7.82 19.92 23.07 -6.75 20.58 22.19 3 0 17.76-999 ?-999 ?-999 ? NI NI C 200 mSER~C 65 -9.88 21.23 22.79 -9.93 20.68 21.95 -11.58 21.83 24.46 -11.92 22.68 25.29 -10.86 22.23 23.17 -11.85 22.47 22.04 2 0 18.44-999 ?-999 ?-999 ? NI NI C 200 mLEU~C 66 -11.81 20.52 24.63 -11.49 19.96 23.87 -11.71 20.36 27.11 -12.31 20.42 28.19 -12.45 19.99 25.83 -12.55 18.46 25.76 3 0 17.06-999 ?-999 ?-999 ? NI NI C 200 mPHE~C 67 -10.41 20.61 27.00 -10.07 20.71 26.06 -10.04 21.76 29.21 -10.07 21.49 30.41 -9.59 20.71 28.19 -8.12 20.92 27.85 3 0 13.51-999 ?-999 ?-999 ? NI NI C 200 mARG~C 68 -10.38 22.96 28.75 -10.34 23.08 27.76 -12.26 24.25 29.71 -12.73 25.31 30.14 -10.77 23.99 29.71 -9.94 25.27 29.53 2 0 12.73-999 ?-999 ?-999 ? NI NI C 200 mGLN~C 69 -13.01 23.26 29.24 -12.49 22.53 28.80 -14.87 23.29 30.83 -14.50 22.40 31.59 -14.46 23.27 29.35 -15.03 22.04 28.66 2 0 15.36-999 ?-999 ?-999 ? NI NI C 200 mLYS~C 70 -15.64 24.30 31.22 -15.92 24.92 30.50 -16.97 23.37 33.08 -17.99 23.12 32.43 -16.01 24.45 32.62 -16.65 25.82 32.90 2 0 14.70-999 ?-999 ?-999 ? NI NI C 200 mILE~C 71 -16.65 22.75 34.21 -15.77 23.03 34.60 -18.41 22.39 35.84 -17.94 22.99 36.81 -17.51 21.75 34.80 -16.68 20.66 35.47 3 0 15.04-999 ?-999 ?-999 ? NI NI C 200 mGLU~C 72 -19.72 22.28 35.64 -19.97 21.83 34.78 -21.34 21.62 37.31 -22.05 20.82 36.70 -20.67 22.78 36.60 -21.71 23.67 35.92 2 0 17.56-999 ?-999 ?-999 ? NI NI C 200 mGLU~C 73 -21.10 21.51 38.61 -20.55 22.25 39.00 -22.22 20.84 40.69 -21.57 21.52 41.49 -21.62 20.39 39.37 -20.53 19.33 39.59 2 0 18.33-999 ?-999 ?-999 ? NI NI C 200 mPRO~C 74 -23.49 20.47 40.93 -23.85 19.86 40.22 -23.94 20.08 43.35 -24.38 20.47 44.43 -24.27 20.89 42.09 -25.72 20.58 41.66 3 0 21.00-999 ?-999 ?-999 ? NI NI C 200 mGLU~C 75 -23.18 19.01 43.21 -22.68 18.97 42.35 -22.92 18.44 45.70 -23.64 17.97 46.58 -23.10 17.98 44.24 -22.07 16.91 43.88 2 0 20.65-999 ?-999 ?-999 ? NI NI C 200 mTHR~C 76 -21.96 19.33 45.95 -21.42 19.59 45.15 -21.01 18.91 48.25 -20.01 19.28 48.85 -21.75 19.86 47.30 -23.07 20.31 47.97 2 0 19.88-999 ?-999 ?-999 ? NI NI C 200 mASN~C 77 -21.53 17.69 48.39 -22.38 17.54 47.89 -19.63 16.15 48.52 -19.72 15.43 47.53 -20.87 16.69 49.22 -21.84 15.56 49.57 2 0 20.58-999 ?-999 ?-999 ? NI NI C 200 mLEU~C 78 -18.46 16.50 49.06 -18.55 17.06 49.88 -17.08 14.61 48.18 -16.78 14.24 47.06 -17.18 16.09 48.49 -16.04 16.45 49.43 3 0 17.42-999 ?-999 ?-999 ? NI NI C 200 mALA~C 79 -17.30 13.78 49.18 -17.57 14.22 50.03 -17.93 11.80 47.82 -17.42 11.00 47.04 -17.14 12.34 49.01 -17.53 11.62 50.29 2 0 19.38-999 ?-999 ?-999 ? NI NI C 200 mLYS~C 80 -19.17 12.24 47.67 -19.46 12.92 48.34 -19.48 12.26 45.26 -19.33 11.52 44.29 -20.02 11.74 46.59 -21.47 12.17 46.79 2 0 20.93-999 ?-999 ?-999 ? NI NI C 200 mLEU~C 81 -19.20 13.55 45.22 -19.51 14.06 46.03 -17.25 13.35 43.72 -17.00 13.10 42.54 -18.51 14.14 44.10 -18.15 15.58 44.46 3 0 17.81-999 ?-999 ?-999 ? NI NI C 200 mALA~C 82 -16.46 12.96 44.71 -16.78 13.22 45.62 -15.50 10.90 43.77 -14.89 10.59 42.76 -15.23 12.22 44.48 -14.48 11.98 45.78 2 0 16.39-999 ?-999 ?-999 ? NI NI C 200 mGLU~C 83 -16.43 10.13 44.31 -16.90 10.51 45.10 -17.28 8.92 42.35 -16.97 8.11 41.48 -16.70 8.81 43.75 -17.64 8.03 44.67 2 0 19.57-999 ?-999 ?-999 ? NI NI C 200 mTHR~C 84 -18.12 9.93 42.14 -18.28 10.50 42.94 -17.67 10.41 39.77 -17.62 9.73 38.74 -18.73 10.16 40.84 -19.69 11.36 40.89 2 0 19.81-999 ?-999 ?-999 ? NI NI C 200 mTYR~C 85 -16.83 11.40 40.01 -16.94 11.84 40.90 -14.66 10.82 38.89 -14.02 10.76 37.84 -15.82 11.79 39.03 -15.35 13.22 39.29 3 0 16.55-999 ?-999 ?-999 ? NI NI C 200 mTHR~C 86 -14.41 10.03 39.93 -14.95 10.22 40.75 -13.87 7.90 38.89 -13.10 7.39 38.06 -13.40 9.00 39.82 -13.06 8.40 41.17 2 0 16.96-999 ?-999 ?-999 ? NI NI C 200 mGLU~C 87 -15.15 7.56 39.00 -15.64 8.01 39.74 -15.79 7.11 36.65 -15.48 6.38 35.71 -15.75 6.60 38.08 -17.15 6.18 38.55 2 0 20.38-999 ?-999 ?-999 ? NI NI C 200 mLYS~C 88 -16.16 8.38 36.46 -16.39 8.88 37.30 -14.80 8.90 34.54 -14.59 8.47 33.40 -16.20 8.93 35.11 -16.74 10.37 35.11 2 0 19.43-999 ?-999 ?-999 ? NI NI C 200 mTHR~C 89 -13.82 9.33 35.34 -14.12 9.59 36.26 -11.91 8.02 34.51 -11.29 7.84 33.47 -12.45 9.40 34.87 -11.55 10.06 35.89 2 0 16.90-999 ?-999 ?-999 ? NI NI C 200 mARG~C 90 -12.19 7.05 35.37 -12.70 7.35 36.17 -12.33 5.16 33.81 -11.63 4.51 33.03 -11.77 5.68 35.13 -12.25 4.79 36.29 2 0 19.60-999 ?-999 ?-999 ? NI NI C 200 mGLN~C 91 -13.60 5.44 33.55 -14.04 6.05 34.21 -13.74 5.49 31.10 -13.56 4.79 30.10 -14.26 4.89 32.38 -15.77 5.05 32.51 2 0 22.23-999 ?-999 ?-999 ? NI NI C 200 mLEU~C 92 -13.49 6.80 31.12 -13.73 7.25 31.98 -11.59 6.80 29.58 -11.39 6.42 28.42 -12.90 7.47 29.98 -12.66 8.94 30.29 3 0 20.59-999 ?-999 ?-999 ? NI NI C 200 mILE~C 93 -10.70 6.63 30.55 -11.00 6.91 31.46 -9.49 4.62 29.81 -8.80 4.20 28.88 -9.39 6.06 30.27 -8.48 6.13 31.49 3 0 20.22-999 ?-999 ?-999 ? NI NI C 200 mGLU~C 94 -10.35 3.86 30.46 -10.88 4.33 31.17 -11.01 2.22 28.72 -10.79 1.15 28.13 -10.49 2.44 30.14 -11.40 1.76 31.15 2 0 23.65-999 ?-999 ?-999 ? NI NI C 200 mSER~C 95 -11.68 3.21 28.15 -11.72 4.05 28.70 -11.36 3.41 25.70 -11.78 3.47 24.54 -12.31 3.05 26.84 -13.57 3.91 26.73 2 0 25.31-999 ?-999 ?-999 ? NI NI C 200 mMETC 96 -10.10 3.66 26.03 -9.88 3.54 27.00 -8.41 2.90 24.39 -8.08 1.92 25.07 -9.14 4.08 25.02 -8.13 5.05 25.62 2 0 24.63-999 ?-999 ?-999 ? NI NI C 200 mSER~C 97 -8.16 2.99 23.09 -8.56 3.80 22.64 -5.91 2.31 22.61 -5.57 3.35 23.15 -7.38 1.99 22.39 -7.70 1.98 20.90 2 0 27.53-999 ?-999 ?-999 ? NI NI C 200 mASP~C 98 -5.03 1.41 22.18 -5.42 0.63 21.69 -2.97 2.61 21.51 -1.97 3.23 21.85 -3.61 1.59 22.44 -2.87 0.25 22.37 2 0 27.52-999 ?-999 ?-999 ? NI NI C 200 mASP~C 99 -3.57 2.80 20.34 -4.35 2.20 20.17 -3.46 5.22 19.89 -2.76 6.18 19.58 -3.10 3.81 19.41 -3.67 3.58 18.01 2 0 28.01-999 ?-999 ?-999 ? NI NI C 200 mASP~C 100 -4.56 5.32 20.64 -5.04 4.46 20.80 -3.89 7.23 22.01 -3.66 8.44 21.97 -5.00 6.60 21.17 -6.27 6.43 22.00 2 0 24.89-999 ?-999 ?-999 ? NI NI C 200 mPHE~C 101 -3.19 6.40 22.77 -3.49 5.44 22.73 -0.89 7.39 22.79 0.05 7.97 23.36 -2.08 6.87 23.60 -1.63 5.75 24.53 3 0 22.90-999 ?-999 ?-999 ? NI NI C 200 mASP~C 102 -0.92 7.21 21.47 -1.73 6.73 21.14 -0.25 8.94 19.84 0.59 9.63 19.25 0.16 7.69 20.61 0.60 6.60 19.64 2 0 24.84-999 ?-999 ?-999 ? NI NI C 200 mARG~C 103 -1.56 9.22 19.85 -2.11 8.59 20.39 -1.44 11.64 19.63 -1.18 11.79 20.82 -2.10 10.36 19.13 -3.62 10.45 19.32 2 0 24.35-999 ?-999 ?-999 ? NI NI C 200 mTHR^C 104 -1.16 12.55 18.71 -1.41 12.28 17.78 -1.61 14.87 19.34 -2.58 15.00 18.59 -0.54 13.82 19.05 0.39 14.31 17.90 2 0 23.01-999 ?-999 ?-999 ? NI NI C 200 mLEU^C 105 -1.43 15.60 20.43 -0.60 15.38 20.94 -1.79 18.02 20.60 -0.69 18.32 21.08 -2.38 16.63 20.83 -2.74 16.46 22.30 3 0 20.20-999 ?-999 ?-999 ? NI NI C 200 mASP^C 106 -2.53 18.85 19.89 -3.40 18.48 19.57 -2.49 21.14 20.73 -3.61 21.64 20.77 -2.08 20.21 19.59 -2.68 20.69 18.28 2 0 20.66-999 ?-999 ?-999 ? NI NI C 200 mLEU~C 107 -1.55 21.39 21.63 -0.64 21.04 21.40 -1.08 23.42 22.98 -0.91 23.94 24.08 -1.85 22.11 22.86 -1.54 21.21 24.05 3 0 17.28-999 ?-999 ?-999 ? NI NI C 200 mTHR~C 108 -0.61 23.95 21.85 -0.83 23.43 21.02 -0.64 26.31 22.51 -0.11 27.09 23.31 0.16 25.18 21.87 0.58 25.62 20.45 2 0 18.70-999 ?-999 ?-999 ? NI NI C 200 mALA~C 109 -1.91 26.40 22.17 -2.20 25.70 21.51 -2.84 27.37 24.24 -3.22 28.35 24.89 -2.80 27.42 22.72 -4.22 27.25 22.16 2 0 17.97-999 ?-999 ?-999 ? NI NI C 200 mILE~C 110 -2.44 26.24 24.82 -1.99 25.59 24.20 -1.35 25.80 27.01 -1.10 26.50 27.99 -2.65 26.00 26.24 -3.55 24.77 26.44 3 0 14.22-999 ?-999 ?-999 ? NI NI C 200 mPHE~C 111 -0.53 24.85 26.58 -0.89 24.32 25.81 1.87 25.16 26.27 3.06 25.00 26.55 0.79 24.61 27.18 1.03 23.12 27.38 3 0 13.69-999 ?-999 ?-999 ? NI NI C 200 mGLY~C 112 1.45 25.80 25.19 0.46 25.88 25.11 3.24 25.24 23.59 4.45 25.43 23.43 2.38 26.32 24.20-999.99-999.99-999.99 1 0 17.27-999 ?-999 ?-999 ? NI NI C 200 mTHR~C 113 2.63 24.11 23.25 1.64 24.11 23.35 2.53 21.79 22.36 1.43 21.60 22.89 3.40 22.97 22.76 4.43 22.51 23.81 2 0 18.61-999 ?-999 ?-999 ? NI NI C 200 mGLN^C 114 3.03 20.99 21.42 3.88 21.32 21.01 2.95 18.59 21.86 4.05 18.69 22.39 2.37 19.75 21.05 2.49 19.50 19.56 2 0 20.10-999 ?-999 ?-999 ? NI NI C 200 mMETC 115 2.22 17.49 21.93 1.52 17.39 21.22 1.73 15.21 22.67 0.60 15.25 22.18 2.46 16.51 22.98 1.92 17.10 24.28 2 0 19.11-999 ?-999 ?-999 ? NI NI C 200 mSER^C 116 2.36 14.08 22.94 3.30 14.18 23.27 0.64 12.65 23.86 0.80 13.21 24.95 1.69 12.80 22.75 2.68 11.63 22.80 2 0 20.60-999 ?-999 ?-999 ? NI NI C 200 mTHR~C 117 -0.41 11.90 23.58 -0.40 11.51 22.66 -0.92 11.05 25.83 -1.43 11.30 26.92 -1.47 11.68 24.55 -2.59 10.82 23.94 2 0 19.15-999 ?-999 ?-999 ? NI NI C 200 mALA~C 118 0.12 10.24 25.69 0.44 10.14 24.75 1.48 10.56 27.75 1.35 10.49 28.97 0.73 9.57 26.84 1.65 8.45 26.38 2 0 19.11-999 ?-999 ?-999 ? NI NI C 200 mGLN~C 119 2.24 11.47 27.14 2.32 11.36 26.15 1.87 13.42 28.60 2.06 13.89 29.73 2.91 12.55 27.90 3.75 13.43 26.98 2 0 17.09-999 ?-999 ?-999 ? NI NI C 200 mPHE~C 120 0.76 13.63 27.90 0.75 13.17 27.01 -0.94 13.81 29.62 -1.19 14.47 30.63 -0.33 14.45 28.40 -1.36 14.61 27.29 3 0 14.64-999 ?-999 ?-999 ? NI NI C 200 mLEU~C 121 -1.17 12.50 29.54 -0.96 12.10 28.65 -0.70 11.68 31.81 -1.11 11.67 32.97 -1.70 11.76 30.67 -2.14 10.36 30.26 3 0 14.54-999 ?-999 ?-999 ? NI NI C 200 mGLN~C 122 0.60 11.64 31.49 0.80 11.64 30.51 1.59 12.94 33.27 1.73 12.98 34.49 1.62 11.62 32.54 3.02 11.36 32.00 2 0 14.34-999 ?-999 ?-999 ? NI NI C 200 mLEU~C 123 1.38 14.02 32.52 1.37 13.86 31.54 -0.02 15.36 34.09 0.04 15.95 35.17 1.19 15.33 33.14 1.07 16.41 32.07 3 0 11.15-999 ?-999 ?-999 ? NI NI C 200 mALA~C 124 -1.12 14.72 33.70 -1.06 14.31 32.79 -1.96 13.91 35.86 -2.36 14.32 36.96 -2.30 14.65 34.57 -3.43 13.96 33.86 2 0 9.84-999 ?-999 ?-999 ? NI NI C 200 mMETC 125 -1.23 12.81 35.73 -1.02 12.57 34.78 0.10 12.89 37.79 -0.08 12.91 39.01 -0.79 12.06 36.88 -0.05 10.80 36.44 2 0 11.45-999 ?-999 ?-999 ? NI NI C 200 mASP~C 126 1.06 13.60 37.20 1.08 13.52 36.21 1.18 15.48 38.75 1.50 15.85 39.87 1.98 14.42 37.99 3.01 15.09 37.08 2 0 10.14-999 ?-999 ?-999 ? NI NI C 200 mHIS~C 127 0.12 15.96 38.12 -0.08 15.53 37.24 -1.48 16.48 39.88 -1.54 17.10 40.93 -0.68 17.03 38.69 -1.60 17.60 37.60 3 0 -6.49-999 ?-999 ?-999 ? NI NI C 200s mGLU~C 128 -2.10 15.32 39.70 -2.06 14.97 38.76 -1.82 14.35 41.95 -2.14 14.65 43.09 -2.78 14.63 40.79 -3.40 13.31 40.30 2 0 8.17-999 ?-999 ?-999 ? NI NI C 200 mILE~C 129 -0.66 13.76 41.66 -0.51 13.60 40.69 0.78 14.65 43.44 0.92 14.67 44.65 0.31 13.40 42.70 1.52 12.65 42.09 3 0 10.40-999 ?-999 ?-999 ? NI NI C 200 mHIS~C 130 1.01 15.70 42.69 0.89 15.55 41.71 0.38 17.48 44.28 0.73 17.84 45.40 1.42 16.97 43.27 1.60 17.97 42.14 3 0 8.20-999 ?-999 ?-999 ? NI NI C 200 mHIS~C 131 -0.89 17.50 43.88 -1.05 17.15 42.96 -2.27 17.08 45.92 -2.65 17.54 46.99 -1.93 18.02 44.76 -3.19 18.35 43.97 3 0 -6.83-999 ?-999 ?-999 ? NI NI C 200s mLYS~C 132 -2.14 15.78 45.70 -1.91 15.53 44.76 -1.27 15.03 47.85 -1.53 14.86 49.04 -2.33 14.81 46.77 -2.25 13.38 46.24 2 0 10.45-999 ?-999 ?-999 ? NI NI C 200 mGLY~C 133 -0.08 15.43 47.44 0.02 15.50 46.45 0.56 16.87 49.30 0.76 16.81 50.51 0.98 15.73 48.39-999.99-999.99-999.99 1 0 10.14-999 ?-999 ?-999 ? NI NI D 200 mGLN~C 134 -0.02 17.90 48.71 -0.06 17.84 47.71 -1.71 18.58 50.40 -1.80 18.98 51.55 -0.56 19.02 49.49 -1.03 20.12 48.56 2 0 10.54-999 ?-999 ?-999 ? NI NI C 200 mLEU~C 135 -2.60 17.76 49.86 -2.39 17.49 48.92 -3.29 16.64 51.88 -3.93 16.78 52.92 -3.75 17.31 50.60 -4.57 16.34 49.75 3 0 11.86-999 ?-999 ?-999 ? NI NI C 200 mPHE~C 136 -2.17 15.92 51.81 -1.78 15.87 50.89 -1.27 16.30 54.07 -1.51 16.06 55.24 -1.58 15.28 52.99 -0.32 14.51 52.63 3 0 11.64-999 ?-999 ?-999 ? NI NI D 200 mVAL~C 137 -0.75 17.45 53.68 -0.59 17.54 52.70 -1.75 19.04 55.24 -1.85 19.20 56.44 -0.45 18.48 54.66 0.44 19.60 54.08 3 0 12.82-999 ?-999 ?-999 ? NI NI D 200 mTYR~C 138 -2.74 19.30 54.39 -2.51 19.15 53.43 -4.59 18.86 55.94 -4.90 19.29 57.05 -4.04 19.78 54.86 -5.07 19.84 53.72 3 0 15.11-999 ?-999 ?-999 ? NI NI C 200 mVAL~C 139 -4.74 17.59 55.59 -4.40 17.37 54.67 -4.61 16.47 57.83 -5.28 16.38 58.85 -5.33 16.61 56.48 -5.47 15.25 55.78 3 0 16.26-999 ?-999 ?-999 ? NI NI D 200 mARG~C 140 -3.28 16.46 57.84 -2.84 16.44 56.94 -2.87 17.73 59.90 -2.99 17.70 61.12 -2.55 16.46 59.11 -1.03 16.35 58.91 2 0 14.98-999 ?-999 ?-999 ? NI NI D 200 mGLY~C 141 -3.01 18.85 59.19 -2.90 18.72 58.21 -4.63 20.13 60.51 -4.81 20.80 61.53 -3.29 20.13 59.80-999.99-999.99-999.99 1 0 17.69-999 ?-999 ?-999 ? NI NI D 200 mMETC 142 -5.57 19.36 59.98 -5.30 18.88 59.15 -6.85 18.34 61.80 -7.80 18.28 62.58 -6.89 19.25 60.59 -7.90 18.70 59.59 2 0 20.22-999 ?-999 ?-999 ? NI NI D 200 mGLY~C 143 -5.75 17.62 61.94 -5.10 17.67 61.18 -5.43 15.32 62.96 -5.16 14.60 63.92 -5.52 16.83 63.13-999.99-999.99-999.99 1 0 19.54-999 ?-999 ?-999 ? NI NI D 200 mHIS~C 144 -5.64 14.84 61.74 -5.85 15.53 61.05 -4.13 12.94 61.38 -3.32 13.56 60.69 -5.57 13.40 61.47 -6.33 13.06 60.19 3 0 17.69-999 ?-999 ?-999 ? NI NI D 200 mTHR~C 145 -3.80 11.86 62.06 -4.57 11.38 62.48 -2.18 10.06 61.56 -1.05 9.71 61.23 -2.41 11.43 62.17 -1.94 11.40 63.64 2 0 15.41-999 ?-999 ?-999 ? NI NI D 200 mASP~C 146 -3.25 9.29 61.41 -4.10 9.69 61.74 -3.42 8.07 59.31 -4.55 7.94 58.87 -3.15 7.97 60.81 -4.14 7.01 61.45 2 0 15.16-999 ?-999 ?-999 ? NI NI D 200 mLEU~C 147 -2.37 8.30 58.54 -1.49 8.31 59.01 -2.05 7.34 56.28 -1.08 6.68 56.66 -2.55 8.52 57.11 -1.86 9.82 56.69 3 0 12.64-999 ?-999 ?-999 ? NI NI D 200 mPRO~C 148 -2.72 7.07 55.15 -3.50 7.67 55.01 -1.00 6.29 53.59 -0.59 7.45 53.57 -2.35 6.01 54.20 -3.39 6.14 53.10 3 0 12.08-999 ?-999 ?-999 ? NI NI D 200 mLEU~C 149 -0.31 5.26 53.09 -0.66 4.36 53.34 0.42 6.32 51.04 -0.68 6.14 50.53 0.85 5.49 52.24 1.42 4.18 51.74 3 0 9.13-999 ?-999 ?-999 ? NI NI D 200 mPHE~C 150 1.30 7.20 50.57 2.20 7.17 50.99 0.44 7.41 48.23 -0.29 7.99 47.44 0.91 8.12 49.50 1.99 9.17 49.22 3 0 8.33-999 ?-999 ?-999 ? NI NI D 200 mVAL~C 151 0.83 6.16 48.06 1.45 5.81 48.76 0.05 3.94 47.33 0.76 3.34 48.12 0.38 5.37 46.92 1.43 5.33 45.79 3 0 10.67-999 ?-999 ?-999 ? NI NI D 200 mLYS~C 152 -1.04 3.40 46.77 -1.54 4.03 46.18 -0.71 1.03 46.09 -0.94 1.02 44.88 -1.44 2.01 47.00 -2.95 1.85 46.81 2 0 13.77-999 ?-999 ?-999 ? NI NI D 200 mSER~D 2 17.88 8.71 23.50 17.76 9.45 22.85 17.18 7.83 25.70 16.78 8.95 26.02 18.06 7.63 24.46 19.54 7.46 24.85 2 0 28.82-999 ?-999 ?-999 ? NI NI D 200 mARG~D 3 16.89 6.72 26.38 17.37 5.91 26.04 16.51 7.50 28.65 15.81 8.33 29.22 15.97 6.69 27.50 15.77 5.25 27.96 2 0 25.41-999 ?-999 ?-999 ? NI NI D 200 mALA~D 4 17.77 7.24 29.01 18.22 6.53 28.47 18.15 9.44 29.96 17.69 10.10 30.90 18.41 7.95 30.10 19.92 7.66 30.11 2 0 23.68-999 ?-999 ?-999 ? NI NI D 200 mLYS~D 5 18.42 9.97 28.77 18.69 9.30 28.08 16.89 11.91 28.72 16.67 13.04 29.17 18.32 11.40 28.53 18.84 11.76 27.15 2 0 25.03-999 ?-999 ?-999 ? NI NI D 200 mLYS~D 6 15.92 11.07 28.36 16.23 10.21 27.97 14.18 11.48 30.04 13.56 12.44 30.52 14.52 11.43 28.56 13.60 10.43 27.84 2 0 23.82-999 ?-999 ?-999 ? NI NI D 200 mTRP~D 7 14.59 10.44 30.77 15.05 9.73 30.25 15.06 11.53 32.92 14.51 12.09 33.86 14.37 10.37 32.20 14.90 9.05 32.75 3 0 20.22-999 ?-999 ?-999 ? NI NI D 200 mVAL~D 8 16.25 11.89 32.46 16.60 11.35 31.69 16.21 14.30 32.90 16.07 15.10 33.83 16.96 12.99 33.09 18.38 13.14 32.54 3 0 20.49-999 ?-999 ?-999 ? NI NI D 200 mGLN~D 9 15.70 14.51 31.71 15.87 13.79 31.04 13.67 15.76 32.27 13.28 16.82 32.78 14.94 15.72 31.44 14.64 15.83 29.95 2 0 21.49-999 ?-999 ?-999 ? NI NI C 200 mTYR~D 10 13.05 14.60 32.42 13.47 13.85 31.92 12.19 14.74 34.72 11.48 15.48 35.41 11.85 14.46 33.25 11.29 13.05 33.08 3 0 18.68-999 ?-999 ?-999 ? NI NI C 200 mPHE~D 11 13.29 14.16 35.18 13.75 13.58 34.51 14.00 15.85 36.83 13.51 16.41 37.81 13.75 14.36 36.55 15.02 13.55 36.77 3 0 16.46-999 ?-999 ?-999 ? NI NI D 200 mLEU~D 12 14.75 16.48 35.95 15.04 15.90 35.18 13.95 18.84 36.01 13.96 19.89 36.66 15.13 17.87 36.09 16.14 18.20 35.00 3 0 18.52-999 ?-999 ?-999 ? NI NI D 200 mSER~D 13 12.95 18.50 35.22 13.05 17.61 34.77 11.11 19.58 36.38 10.47 20.61 36.62 11.80 19.38 35.05 10.83 18.81 34.00 2 0 16.40-999 ?-999 ?-999 ? NI NI C 200 mHIS~D 14 11.26 18.59 37.26 11.75 17.80 36.91 11.77 19.13 39.62 11.53 20.06 40.39 10.73 18.68 38.62 10.11 17.35 39.03 3 0 14.82-999 ?-999 ?-999 ? NI NI C 200 mARG~D 15 12.94 18.48 39.60 13.03 17.80 38.88 14.40 20.23 40.56 14.75 20.79 41.58 13.97 18.77 40.60 15.15 17.81 40.45 2 0 14.99-999 ?-999 ?-999 ? NI NI D 200 mHIS~D 16 14.34 20.85 39.39 14.04 20.28 38.62 13.76 23.14 40.11 14.18 24.09 40.75 14.70 22.27 39.29 14.68 22.75 37.84 3 0 18.17-999 ?-999 ?-999 ? NI NI C 200 mVAL~D 17 12.49 22.79 40.07 12.27 22.04 39.45 11.81 23.24 42.37 11.75 24.17 43.19 11.52 23.49 40.89 10.10 23.04 40.57 3 0 15.01-999 ?-999 ?-999 ? NI NI C 200 mTHR~D 18 12.12 21.99 42.71 12.11 21.33 41.95 13.57 22.53 44.60 13.51 23.06 45.71 12.43 21.64 44.08 12.84 20.17 44.18 2 0 14.30-999 ?-999 ?-999 ? NI NI D 200 mMETD 19 14.58 22.72 43.76 14.47 22.25 42.88 15.37 25.00 44.26 15.89 25.69 45.14 15.73 23.52 44.12 16.81 23.34 43.07 2 0 16.92-999 ?-999 ?-999 ? NI NI D 200 mGLU~D 20 14.49 25.48 43.39 14.16 24.83 42.71 13.39 27.10 44.83 13.65 28.10 45.51 14.07 26.87 43.48 13.16 27.21 42.30 2 0 18.33-999 ?-999 ?-999 ? NI NI C 200 mLEU~D 21 12.54 26.16 45.22 12.42 25.42 44.56 12.84 26.17 47.66 12.72 26.94 48.61 11.85 26.22 46.50 10.87 25.05 46.62 3 0 16.97-999 ?-999 ?-999 ? NI NI C 200 mILE~D 22 13.80 25.26 47.58 13.76 24.70 46.75 15.58 26.40 48.89 15.87 26.73 50.04 14.81 25.11 48.63 15.77 23.96 48.33 3 0 16.50-999 ?-999 ?-999 ? NI NI D 200 mHIS~D 23 15.90 27.14 47.82 15.63 26.74 46.95 15.80 29.50 48.69 16.39 30.43 49.22 16.60 28.42 47.95 17.07 28.93 46.59 3 0 20.30-999 ?-999 ?-999 ? NI NI D 200 mLYS~D 24 14.48 29.36 48.72 14.13 28.58 48.21 13.64 30.05 50.94 13.11 30.84 51.72 13.65 30.32 49.44 12.21 30.31 48.90 2 0 20.93-999 ?-999 ?-999 ? NI NI C 200 mILE~D 25 14.23 28.92 51.35 14.63 28.38 50.61 15.59 28.98 53.43 16.64 28.37 53.21 14.28 28.55 52.75 14.16 27.03 52.93 3 0 19.34-999 ?-999 ?-999 ? NI NI D 200 mASP~D 26 15.52 30.01 54.26 14.62 30.44 54.31 16.87 29.65 56.28 15.94 29.00 56.75 16.68 30.46 55.01 16.59 31.96 55.32 2 0 22.16-999 ?-999 ?-999 ? NI NI D 200 mGLU~D 27 18.08 29.70 56.83 18.71 30.32 56.37 17.39 29.07 59.11 17.14 28.15 59.88 18.43 28.91 58.01 19.81 29.32 58.53 2 0 22.14-999 ?-999 ?-999 ? NI NI D 200 mALA~D 28 16.79 30.25 59.17 17.05 30.89 58.45 14.60 29.69 60.15 13.93 29.47 61.15 15.83 30.57 60.22 15.43 32.03 60.15 2 0 23.35-999 ?-999 ?-999 ? NI NI D 200 mHIS~D 29 14.31 29.18 58.96 14.95 29.42 58.23 13.48 26.87 58.54 12.59 26.08 58.25 13.14 28.34 58.76 12.31 28.85 57.57 3 0 20.12-999 ?-999 ?-999 ? NI NI D 200 mTYR~D 30 14.75 26.51 58.68 15.38 27.25 58.89 14.26 24.16 59.32 13.95 23.05 58.88 15.15 25.11 58.52 16.60 24.91 58.92 3 0 17.75-999 ?-999 ?-999 ? NI NI D 200 mASP~D 31 13.85 24.59 60.51 14.10 25.54 60.71 11.59 24.04 61.42 10.86 23.54 62.28 13.09 23.73 61.41 13.68 23.77 62.82 2 0 17.37-999 ?-999 ?-999 ? NI NI D 200 mTYR~D 32 11.13 24.84 60.46 11.85 25.22 59.87 8.86 23.88 60.06 9.29 22.96 59.37 9.70 25.14 60.30 9.48 26.12 59.14 3 0 17.42-999 ?-999 ?-999 ? NI NI D 200 mLYS~D 33 7.67 23.84 60.66 7.48 24.64 61.23 5.33 23.27 60.38 4.89 24.02 61.25 6.74 22.73 60.48 6.82 21.76 61.66 2 0 15.59-999 ?-999 ?-999 ? NI NI D 200 mPRO~D 34 4.59 22.88 59.34 5.06 22.26 58.71 2.33 22.85 60.30 1.40 23.54 60.72 3.21 23.34 59.17 2.78 22.68 57.85 3 0 16.24-999 ?-999 ?-999 ? NI NI D 200 mTHR~D 35 2.61 21.65 60.79 3.40 21.20 60.35 2.80 20.46 62.86 3.97 20.24 62.55 1.84 21.04 61.86 0.91 19.90 61.34 2 0 16.52-999 ?-999 ?-999 ? NI NI D 200 mPRO~D 36 2.32 20.19 64.08 1.35 20.38 64.20 3.73 18.26 64.79 4.78 17.88 65.30 3.20 19.65 65.12 2.28 19.58 66.35 3 0 17.46-999 ?-999 ?-999 ? NI NI D 200 mTHR~D 37 3.03 17.52 63.94 2.21 17.97 63.58 4.10 16.06 62.20 4.35 14.96 61.72 3.45 16.17 63.59 2.28 15.17 63.67 2 0 14.44-999 ?-999 ?-999 ? NI NI D 200 mSER~D 38 4.37 17.19 61.58 4.13 18.02 62.08 6.50 17.22 60.36 7.05 17.64 61.38 4.98 17.19 60.25 4.49 18.40 59.45 2 0 11.81-999 ?-999 ?-999 ? NI NI D 200 mMETD 39 7.18 16.76 59.31 6.62 16.28 58.64 9.00 18.42 59.15 8.23 19.25 58.67 8.62 16.94 59.18 9.10 16.31 57.88 2 0 10.22-999 ?-999 ?-999 ? NI NI D 200 mTHR~D 40 10.19 18.75 59.63 10.68 18.02 60.11 11.01 20.31 57.97 11.19 19.35 57.23 10.69 20.10 59.44 11.95 20.36 60.24 2 0 12.87-999 ?-999 ?-999 ? NI NI D 200 mALA~D 41 11.08 21.56 57.54 10.86 22.25 58.23 12.80 21.23 55.81 12.95 20.65 54.74 11.45 21.87 56.17 11.51 23.36 55.97 2 0 12.95-999 ?-999 ?-999 ? NI NI D 200 mLYS~D 42 13.76 21.31 56.72 13.52 21.79 57.56 14.97 19.20 56.33 15.61 18.60 55.48 15.06 20.72 56.45 16.08 21.10 57.52 2 0 13.30-999 ?-999 ?-999 ? NI NI D 200 mGLN~D 43 14.17 18.58 57.18 13.72 19.17 57.85 13.34 16.72 55.77 13.75 15.72 55.16 13.98 17.13 57.10 13.14 16.62 58.26 2 0 10.37-999 ?-999 ?-999 ? NI NI D 200 mLEU~D 44 12.35 17.49 55.34 12.16 18.28 55.92 12.54 17.27 52.90 12.63 16.35 52.09 11.61 17.18 54.12 10.43 18.15 53.97 3 0 8.08-999 ?-999 ?-999 ? NI NI D 200 mALA~D 45 13.25 18.39 52.80 13.11 19.03 53.55 15.26 17.58 51.64 15.68 17.13 50.57 14.16 18.63 51.69 14.75 20.01 51.78 2 0 10.14-999 ?-999 ?-999 ? NI NI D 200 mTHR~D 46 15.73 17.21 52.82 15.29 17.63 53.61 16.34 14.88 52.49 17.01 14.17 51.74 16.82 16.25 52.91 17.36 16.20 54.34 2 0 10.27-999 ?-999 ?-999 ? NI NI D 200 mHIS~D 47 15.16 14.52 52.97 14.74 15.20 53.57 14.34 13.10 51.12 14.56 12.02 50.57 14.55 13.24 52.63 13.23 13.09 53.39 3 0 -6.71-999 ?-999 ?-999 ? NI NI D 200s mMETD 48 13.96 14.18 50.46 13.82 14.99 51.03 15.07 13.90 48.28 15.14 13.07 47.38 13.76 14.14 49.00 13.15 15.44 48.49 2 0 6.99-999 ?-999 ?-999 ? NI NI D 200 mLEU~D 49 16.11 14.63 48.68 15.91 15.25 49.44 17.95 13.10 48.21 18.38 12.46 47.24 17.41 14.51 48.04 18.39 15.53 48.60 3 0 10.39-999 ?-999 ?-999 ? NI NI D 200 mPHE~D 50 17.92 12.60 49.43 17.45 13.16 50.12 17.75 10.18 49.13 18.31 9.27 48.52 18.55 11.32 49.71 18.82 11.11 51.20 3 0 10.08-999 ?-999 ?-999 ? NI NI D 200 mSER~D 51 16.43 10.21 49.31 16.08 11.01 49.80 15.82 8.96 47.30 16.04 7.86 46.80 15.62 9.11 48.80 14.14 9.24 49.17 2 0 7.50-999 ?-999 ?-999 ? NI NI D 200 mPHE~D 52 15.80 10.07 46.57 15.69 10.93 47.07 17.29 9.40 44.73 17.40 8.52 43.88 15.92 9.94 45.12 15.62 11.25 44.39 3 0 9.69-999 ?-999 ?-999 ? NI NI D 200 mTYR~D 53 18.33 9.93 45.35 18.13 10.72 45.93 19.65 7.84 45.33 20.23 7.14 44.52 19.65 9.37 45.17 20.64 10.00 46.13 3 0 12.70-999 ?-999 ?-999 ? NI NI D 200 mASN~D 54 19.00 7.33 46.38 18.58 8.01 46.98 18.20 5.12 45.50 18.62 4.02 45.13 18.93 5.89 46.60 18.32 5.57 47.97 2 0 12.11-999 ?-999 ?-999 ? NI NI D 200 mPHE~D 55 17.11 5.69 44.99 16.84 6.54 45.44 17.32 5.01 42.66 17.46 3.95 42.05 16.40 5.10 43.87 15.18 5.94 43.48 3 0 11.98-999 ?-999 ?-999 ? NI NI D 200 mALA~D 56 17.95 6.13 42.31 17.76 6.92 42.90 20.01 5.21 41.35 20.33 4.40 40.49 18.83 6.16 41.14 19.31 7.57 40.85 2 0 15.06-999 ?-999 ?-999 ? NI NI D 200 mASN~D 57 20.63 5.30 42.52 20.28 6.00 43.13 21.37 2.95 42.63 22.09 2.20 41.98 21.74 4.41 42.85 22.16 4.63 44.29 2 0 16.68-999 ?-999 ?-999 ? NI NI D 200 mTHR~D 58 20.24 2.55 43.19 19.75 3.27 43.69 19.44 0.81 41.64 19.75 -0.28 41.19 19.75 1.19 43.08 18.46 1.03 43.87 2 0 16.52-999 ?-999 ?-999 ? NI NI D 200 mALA~D 59 18.82 1.74 40.93 18.65 2.60 41.42 19.66 1.35 38.66 19.72 0.43 37.85 18.43 1.52 39.55 17.58 2.68 39.07 2 0 17.68-999 ?-999 ?-999 ? NI NI D 200 mLYS~D 60 20.63 2.23 38.85 20.46 2.90 39.57 22.56 0.91 38.18 22.99 0.32 37.20 21.84 2.23 38.05 22.74 3.39 38.47 2 0 20.42-999 ?-999 ?-999 ? NI NI D 200 mHIS~D 61 22.68 0.42 39.41 22.20 0.94 40.11 22.62 -2.04 39.75 23.11 -3.11 40.08 23.47 -0.79 39.67 24.29 -0.61 40.94 3 0 21.85-999 ?-999 ?-999 ? NI NI D 200 mGLY~D 62 21.33 -1.90 39.44 21.07 -0.97 39.17 20.51 -3.78 40.81 20.21 -4.97 40.85 20.41 -3.02 39.50-999.99-999.99-999.99 1 0 21.32-999 ?-999 ?-999 ? NI NI D 200 mASP~D 63 20.90 -3.09 41.87 21.04 -2.11 41.70 20.19 -3.20 44.27 20.40 -2.10 44.81 21.12 -3.73 43.16 22.58 -3.58 43.58 2 0 20.37-999 ?-999 ?-999 ? NI NI D 200 mPRO~D 64 19.16 -3.99 44.62 19.14 -4.85 44.11 18.70 -3.41 47.03 18.08 -2.68 47.81 18.14 -3.65 45.63 17.24 -4.89 45.64 3 0 17.68-999 ?-999 ?-999 ? NI NI D 200 mSER~D 65 19.84 -4.00 47.36 20.24 -4.57 46.64 20.85 -2.34 48.92 20.76 -1.83 50.03 20.44 -3.80 48.68 21.64 -4.73 48.87 2 0 18.38-999 ?-999 ?-999 ? NI NI D 200 mLEU~D 66 21.30 -1.67 47.85 21.35 -2.22 47.02 20.54 0.65 48.39 20.78 1.74 48.91 21.68 -0.26 47.91 22.12 0.24 46.53 3 0 16.96-999 ?-999 ?-999 ? NI NI D 200 mPHE~D 67 19.31 0.22 48.20 19.23 -0.74 47.93 18.07 1.75 49.77 17.83 2.95 49.88 18.18 1.12 48.39 16.86 0.44 48.03 3 0 13.40-999 ?-999 ?-999 ? NI NI D 200 mARG~D 68 18.24 0.96 50.82 18.44 0.00 50.62 19.45 1.74 52.85 19.52 1.86 54.07 18.11 1.52 52.16 17.13 0.72 53.01 2 0 12.69-999 ?-999 ?-999 ? NI NI D 200 mGLN~D 69 20.50 1.81 52.05 20.30 1.57 51.09 21.75 3.60 53.10 21.35 4.54 52.41 21.82 2.19 52.52 22.82 2.11 51.36 2 0 15.30-999 ?-999 ?-999 ? NI NI D 200 mLYS~D 70 22.12 3.74 54.37 22.44 2.90 54.81 23.08 6.03 54.47 24.27 5.73 54.33 22.07 5.05 55.03 22.27 4.92 56.54 2 0 14.65-999 ?-999 ?-999 ? NI NI D 200 mILE~D 71 22.61 7.23 54.17 21.62 7.34 54.30 23.88 9.18 54.83 23.03 9.76 55.51 23.47 8.28 53.68 22.78 9.12 52.60 3 0 14.99-999 ?-999 ?-999 ? NI NI D 200 mGLU~D 72 25.18 9.28 55.06 25.76 8.71 54.47 26.39 11.34 55.44 27.39 11.19 54.74 25.69 10.16 56.09 26.66 9.41 57.00 2 0 17.54-999 ?-999 ?-999 ? NI NI D 200 mGLU~D 73 25.83 12.52 55.65 25.04 12.52 56.26 26.43 14.89 55.98 25.44 15.26 56.61 26.36 13.72 55.01 25.51 14.08 53.78 2 0 18.32-999 ?-999 ?-999 ? NI NI D 200 mPRO~D 74 27.63 15.48 56.11 28.31 15.12 55.46 27.48 17.91 56.62 27.52 18.84 57.41 27.95 16.53 57.07 29.48 16.54 57.08 3 0 21.00-999 ?-999 ?-999 ? NI NI D 200 mGLU~D 75 27.03 18.02 55.37 26.81 17.15 54.94 26.22 20.45 55.51 26.75 21.56 55.56 26.90 19.32 54.71 26.26 19.18 53.33 2 0 20.62-999 ?-999 ?-999 ? NI NI D 200 mTHR~D 76 25.06 20.18 56.10 24.72 19.26 55.93 23.62 22.26 56.12 22.43 22.47 56.32 24.37 21.19 56.92 25.34 21.88 57.91 2 0 19.92-999 ?-999 ?-999 ? NI NI D 200 mASN~D 77 24.33 22.94 55.22 25.31 22.74 55.23 22.84 23.24 53.24 23.36 22.60 52.32 23.70 23.91 54.33 24.76 24.80 53.69 2 0 20.57-999 ?-999 ?-999 ? NI NI D 200 mLEU~D 78 21.53 23.41 53.35 21.26 24.00 54.11 20.90 23.00 50.97 21.02 22.05 50.20 20.58 22.78 52.44 19.17 23.29 52.71 3 0 17.40-999 ?-999 ?-999 ? NI NI D 200 mALA~D 79 21.01 24.26 50.58 20.93 24.93 51.32 22.42 23.86 48.58 22.32 23.33 47.47 21.23 24.59 49.18 21.39 26.08 49.02 2 0 19.32-999 ?-999 ?-999 ? NI NI D 200 mLYS~D 80 23.54 23.83 49.29 23.49 24.30 50.17 24.48 21.66 48.72 24.82 21.00 47.73 24.73 23.15 48.80 25.93 23.44 49.70 2 0 20.86-999 ?-999 ?-999 ? NI NI D 200 mLEU~D 81 23.88 21.11 49.76 23.72 21.74 50.52 22.60 19.40 48.56 22.76 18.36 47.90 23.49 19.71 49.78 22.75 19.41 51.08 3 0 17.73-999 ?-999 ?-999 ? NI NI D 200 mALA~D 82 21.67 20.30 48.27 21.67 21.10 48.87 21.45 19.99 45.84 21.23 19.06 45.08 20.73 20.11 47.17 19.73 21.25 47.13 2 0 16.27-999 ?-999 ?-999 ? NI NI D 200 mGLU~D 83 22.34 20.94 45.57 22.46 21.62 46.29 23.98 19.72 44.18 24.09 19.12 43.11 23.07 20.94 44.31 23.87 22.24 44.16 2 0 19.43-999 ?-999 ?-999 ? NI NI D 200 mTHR~D 84 24.61 19.34 45.28 24.42 19.91 46.08 24.76 16.92 44.89 25.18 16.20 43.98 25.49 18.19 45.29 26.11 17.99 46.68 2 0 19.67-999 ?-999 ?-999 ? NI NI D 200 mTYR~D 85 23.66 16.64 45.57 23.40 17.34 46.24 22.10 15.40 44.08 21.85 14.35 43.49 22.92 15.40 45.36 22.09 15.04 46.59 3 0 16.40-999 ?-999 ?-999 ? NI NI D 200 mTHR~D 86 21.69 16.58 43.63 21.87 17.36 44.23 22.02 16.29 41.23 21.65 15.60 40.27 21.04 16.67 42.33 20.47 18.06 42.08 2 0 16.78-999 ?-999 ?-999 ? NI NI D 200 mGLU~D 87 23.28 16.70 41.37 23.46 17.24 42.19 24.62 14.89 40.42 24.77 14.25 39.37 24.28 16.37 40.38 25.52 17.23 40.54 2 0 20.20-999 ?-999 ?-999 ? NI NI D 200 mLYS~D 88 24.73 14.34 41.62 24.61 14.96 42.39 23.89 12.10 41.13 24.11 11.14 40.41 25.02 12.92 41.74 25.19 12.53 43.20 2 0 19.26-999 ?-999 ?-999 ? NI NI D 200 mTHR~D 89 22.65 12.51 41.42 22.60 13.33 41.98 21.40 11.85 39.44 21.15 10.85 38.78 21.49 11.78 40.96 20.19 12.33 41.58 2 0 16.72-999 ?-999 ?-999 ? NI NI D 200 mARG~D 90 21.62 13.05 38.89 21.79 13.78 39.55 22.60 12.35 36.75 22.28 11.71 35.75 21.60 13.26 37.45 21.91 14.72 37.11 2 0 19.40-999 ?-999 ?-999 ? NI NI D 200 mGLN~D 91 23.81 12.28 37.29 23.91 12.80 38.14 24.60 10.01 36.69 24.86 9.31 35.71 24.87 11.51 36.68 26.21 11.84 37.33 2 0 22.04-999 ?-999 ?-999 ? NI NI D 200 mLEU~D 92 24.09 9.50 37.81 23.98 10.16 38.55 22.74 7.73 36.78 22.97 6.76 36.03 23.72 8.10 37.89 23.09 7.79 39.24 3 0 20.42-999 ?-999 ?-999 ? NI NI D 200 mILE~D 93 21.66 8.50 36.66 21.62 9.27 37.30 21.19 8.32 34.25 20.90 7.48 33.40 20.64 8.22 35.66 19.43 9.15 35.79 3 0 20.00-999 ?-999 ?-999 ? NI NI D 200 mGLU~D 94 22.00 9.34 34.01 22.21 9.90 34.82 23.45 8.48 32.21 23.63 8.28 31.00 22.53 9.60 32.69 23.26 10.94 32.65 2 0 23.43-999 ?-999 ?-999 ? NI NI D 200 mSER~D 95 24.03 7.75 33.15 23.74 7.96 34.08 24.37 5.37 32.51 25.07 4.37 32.33 25.01 6.72 32.81 26.02 6.57 33.94 2 0 25.09-999 ?-999 ?-999 ? NI NI D 200 mMETD 96 23.05 5.34 32.46 22.60 6.22 32.58 22.10 3.80 30.76 21.82 4.71 29.98 22.34 4.08 32.24 21.00 4.09 32.97 2 0 24.42-999 ?-999 ?-999 ? NI NI D 200 mSER~D 97 22.22 2.53 30.39 22.56 1.92 31.10 20.36 1.91 28.94 19.65 1.97 29.94 21.88 2.09 29.04 22.59 0.79 28.71 2 0 27.31-999 ?-999 ?-999 ? NI NI D 200 mASP~D 98 19.87 1.67 27.73 20.56 1.57 27.01 17.88 0.23 28.00 16.69 0.11 28.32 18.44 1.57 27.53 18.07 1.84 26.08 2 0 27.32-999 ?-999 ?-999 ? NI NI D 200 mASP~D 99 18.75 -0.78 28.04 19.67 -0.56 27.73 18.23 -2.11 30.04 17.44 -2.86 30.60 18.34 -2.09 28.53 19.32 -3.18 28.06 2 0 27.81-999 ?-999 ?-999 ? NI NI D 200 mASP~D 100 19.02 -1.26 30.69 19.63 -0.73 30.11 17.57 -0.82 32.61 17.10 -1.30 33.64 18.98 -1.14 32.14 19.95 -0.07 32.62 2 0 24.70-999 ?-999 ?-999 ? NI NI D 200 mPHE~D 101 16.88 0.00 31.83 17.35 0.30 31.00 14.53 -0.73 32.08 13.38 -0.60 32.50 15.53 0.41 32.19 15.10 1.59 31.31 3 0 22.73-999 ?-999 ?-999 ? NI NI D 200 mASP~D 102 14.98 -1.86 31.53 15.93 -1.83 31.24 14.45 -4.09 32.42 13.69 -5.04 32.62 14.11 -3.02 31.39 14.22 -3.60 29.98 2 0 24.68-999 ?-999 ?-999 ? NI NI D 200 mARG~D 103 15.59 -3.93 33.07 16.10 -3.11 32.82 14.96 -5.02 35.16 14.35 -4.03 35.56 16.02 -4.89 34.07 17.35 -4.46 34.68 2 0 24.18-999 ?-999 ?-999 ? NI NI D 200 mTHR^D 104 14.75 -6.24 35.63 15.29 -6.95 35.18 14.49 -6.41 38.06 15.58 -6.96 38.26 13.82 -6.50 36.70 13.18 -7.87 36.55 2 0 22.86-999 ?-999 ?-999 ? NI NI D 200 mLEU^D 105 13.85 -5.71 38.99 12.97 -5.34 38.69 13.63 -6.35 41.35 12.41 -6.26 41.44 14.39 -5.53 40.33 14.34 -4.05 40.71 3 0 20.06-999 ?-999 ?-999 ? NI NI D 200 mASP^D 106 14.35 -7.16 42.12 15.33 -7.13 41.95 13.55 -7.23 44.44 14.47 -7.16 45.26 13.72 -8.00 43.14 14.54 -9.27 43.37 2 0 20.57-999 ?-999 ?-999 ? NI NI D 200 mLEU~D 107 12.37 -6.67 44.64 11.66 -6.93 43.98 11.12 -6.28 46.74 10.55 -5.50 47.49 12.15 -5.76 45.75 11.73 -4.40 45.21 3 0 17.22-999 ?-999 ?-999 ? NI NI D 200 mTHR~D 108 10.88 -7.58 46.74 11.44 -8.12 46.11 10.18 -7.80 49.08 9.29 -7.47 49.86 9.87 -8.15 47.63 9.78 -9.67 47.49 2 0 18.67-999 ?-999 ?-999 ? NI NI D 200 mALA~D 109 11.46 -7.89 49.44 12.08 -8.17 48.70 11.50 -6.19 51.22 11.46 -5.89 52.41 11.89 -7.60 50.80 13.40 -7.77 50.91 2 0 17.96-999 ?-999 ?-999 ? NI NI D 200 mILE~D 110 11.22 -5.34 50.24 11.12 -5.76 49.34 9.68 -3.38 50.15 9.02 -2.78 50.99 11.07 -3.91 50.49 12.15 -3.11 49.72 3 0 14.21-999 ?-999 ?-999 ? NI NI D 200 mPHE~D 111 9.26 -3.58 48.91 9.93 -4.03 48.32 7.03 -4.42 48.38 5.88 -4.32 47.96 7.92 -3.19 48.47 7.98 -2.53 47.10 3 0 13.65-999 ?-999 ?-999 ? NI NI D 200 mGLY~D 112 7.57 -5.57 48.78 8.49 -5.49 49.14 6.47 -7.15 47.24 5.36 -7.60 46.98 6.85 -6.83 48.67-999.99-999.99-999.99 1 0 17.25-999 ?-999 ?-999 ? NI NI D 200 mTHR~D 113 7.39 -6.93 46.31 8.28 -6.64 46.65 8.26 -6.90 43.97 9.18 -6.15 44.28 7.06 -7.13 44.90 5.91 -6.20 44.47 2 0 18.53-999 ?-999 ?-999 ? NI NI D 200 mGLN^D 114 8.22 -7.57 42.82 7.47 -8.22 42.74 8.69 -6.31 40.78 7.49 -6.07 40.71 9.21 -7.34 41.78 9.59 -8.65 41.09 2 0 19.99-999 ?-999 ?-999 ? NI NI D 200 mMETD 115 9.59 -5.71 40.02 10.46 -6.20 39.93 10.36 -4.13 38.33 11.56 -4.36 38.58 9.30 -4.45 39.37 9.32 -3.36 40.43 2 0 19.00-999 ?-999 ?-999 ? NI NI D 200 mSER^D 116 9.95 -3.60 37.19 8.96 -3.53 37.09 11.62 -1.91 36.72 11.06 -1.16 37.52 10.93 -3.17 36.20 10.27 -2.89 34.85 2 0 20.43-999 ?-999 ?-999 ? NI NI D 200 mTHR~D 117 12.83 -1.69 36.25 13.15 -2.38 35.60 12.87 0.75 36.30 12.97 1.76 37.00 13.60 -0.54 36.67 15.01 -0.57 36.05 2 0 18.96-999 ?-999 ?-999 ? NI NI D 200 mALA~D 118 12.11 0.71 35.21 12.10 -0.17 34.75 10.20 2.20 35.69 9.94 3.37 36.01 11.37 1.89 34.76 10.90 1.71 33.31 2 0 18.92-999 ?-999 ?-999 ? NI NI D 200 mGLN~D 119 9.48 1.17 36.13 9.74 0.29 35.75 8.97 1.89 38.39 8.35 2.71 39.07 8.40 1.36 37.08 7.69 0.05 37.35 2 0 16.94-999 ?-999 ?-999 ? NI NI D 200 mPHE~D 120 10.16 1.39 38.73 10.52 0.74 38.07 11.21 3.24 39.91 10.98 3.97 40.87 10.85 1.77 39.95 12.09 0.91 40.10 3 0 14.47-999 ?-999 ?-999 ? NI NI D 200 mLEU~D 121 11.76 3.67 38.77 11.92 2.97 38.08 10.85 5.97 38.53 10.87 7.11 38.97 12.09 5.08 38.59 12.94 5.28 37.35 3 0 14.35-999 ?-999 ?-999 ? NI NI D 200 mGLN~D 122 9.75 5.44 37.99 9.85 4.52 37.61 8.06 6.42 39.44 7.58 7.50 39.79 8.51 6.21 38.00 7.41 5.54 37.20 2 0 14.15-999 ?-999 ?-999 ? NI NI D 200 mLEU~D 123 8.25 5.39 40.27 8.60 4.56 39.84 8.79 6.61 42.33 8.30 7.40 43.14 7.94 5.51 41.68 8.12 4.17 42.38 3 0 10.96-999 ?-999 ?-999 ? NI NI D 200 mALA~D 124 10.05 6.69 41.97 10.33 6.00 41.30 10.43 9.11 42.15 10.39 10.02 42.97 10.93 7.72 42.51 12.35 7.51 42.00 2 0 9.66-999 ?-999 ?-999 ? NI NI D 200 mMETD 125 10.07 9.27 40.88 10.26 8.49 40.30 8.18 10.87 41.17 8.01 12.01 41.59 9.45 10.51 40.42 9.13 10.39 38.93 2 0 11.23-999 ?-999 ?-999 ? NI NI D 200 mASP~D 126 7.26 9.90 41.30 7.51 9.04 40.85 6.32 10.58 43.47 5.66 11.46 44.03 6.02 10.11 42.04 5.18 8.82 42.07 2 0 9.95-999 ?-999 ?-999 ? NI NI D 200 mHIS~D 127 7.36 10.00 44.04 7.85 9.34 43.47 8.25 11.75 45.49 7.81 12.51 46.35 7.74 10.31 45.40 8.78 9.29 45.87 3 0 -6.30-999 ?-999 ?-999 ? NI NI D 200s mGLU~D 128 9.15 12.12 44.59 9.48 11.37 44.02 8.47 14.49 44.24 8.39 15.53 44.90 9.61 13.51 44.47 10.62 13.65 43.33 2 0 7.99-999 ?-999 ?-999 ? NI NI D 200 mILE~D 129 7.57 14.18 43.31 7.72 13.29 42.87 5.54 15.25 44.21 5.09 16.34 44.54 6.46 15.09 42.99 5.66 14.60 41.76 3 0 10.24-999 ?-999 ?-999 ? NI NI D 200 mHIS~D 130 5.30 14.13 44.88 5.71 13.31 44.47 5.09 15.07 47.14 4.39 15.93 47.67 4.50 14.12 46.09 4.43 12.69 46.60 3 0 8.06-999 ?-999 ?-999 ? NI NI D 200 mHIS~D 131 6.38 14.94 47.43 6.87 14.25 46.88 7.16 17.21 48.06 7.08 18.10 48.91 6.99 15.76 48.47 8.32 15.18 48.97 3 0 -6.74-999 ?-999 ?-999 ? NI NI D 200s mLYS~D 132 7.40 17.44 46.77 7.52 16.63 46.20 6.13 19.51 46.48 6.08 20.70 46.80 7.47 18.81 46.27 7.84 18.85 44.79 2 0 10.34-999 ?-999 ?-999 ? NI NI D 200 mGLY~D 133 5.04 18.76 46.32 5.20 17.82 46.01 3.63 19.83 48.01 3.10 20.92 48.27 3.72 19.30 46.59-999.99-999.99-999.99 1 0 10.29-999 ?-999 ?-999 ? NI NI C 200 mGLN~D 134 4.15 19.04 48.95 4.52 18.17 48.61 5.06 20.64 50.60 4.70 21.57 51.30 4.16 19.44 50.36 4.63 18.28 51.21 2 0 10.51-999 ?-999 ?-999 ? NI NI D 200 mLEU~D 135 6.23 20.61 49.99 6.39 19.79 49.44 6.53 23.01 49.73 6.80 24.04 50.34 7.18 21.69 50.12 8.40 21.43 49.23 3 0 11.83-999 ?-999 ?-999 ? NI NI D 200 mPHE~D 136 5.66 22.97 48.72 5.54 22.08 48.30 4.11 24.73 49.46 4.04 25.95 49.64 4.94 24.17 48.31 4.02 23.88 47.12 3 0 11.85-999 ?-999 ?-999 ? NI NI C 200 mVAL~D 137 3.48 23.85 50.23 3.60 22.89 49.96 3.60 24.89 52.46 3.31 25.96 52.99 2.70 24.31 51.37 1.82 23.21 51.96 3 0 12.98-999 ?-999 ?-999 ? NI NI C 200 mTYR~D 138 4.70 24.20 52.75 4.77 23.32 52.28 6.11 26.14 53.35 5.96 27.05 54.15 5.70 24.72 53.69 6.96 23.84 53.68 3 0 15.11-999 ?-999 ?-999 ? NI NI D 200 mVAL~D 139 6.63 26.31 52.14 6.64 25.49 51.58 6.13 28.75 51.77 6.48 29.85 52.21 7.15 27.60 51.70 7.78 27.49 50.30 3 0 16.48-999 ?-999 ?-999 ? NI NI C 200 mARG~D 140 4.88 28.51 51.35 4.74 27.61 50.95 3.63 29.84 52.97 3.44 30.99 53.35 3.83 29.52 51.50 2.50 29.08 50.89 2 0 15.17-999 ?-999 ?-999 ? NI NI C 200 mGLY~D 141 3.67 28.80 53.79 3.80 27.91 53.34 4.58 29.88 55.83 4.30 30.59 56.79 3.53 28.95 55.23-999.99-999.99-999.99 1 0 17.82-999 ?-999 ?-999 ? NI NI C 200 mMETD 142 5.79 29.86 55.27 5.88 29.23 54.50 6.69 32.11 55.28 7.38 33.02 55.75 6.87 30.69 55.76 8.21 30.18 55.26 2 0 20.41-999 ?-999 ?-999 ? NI NI C 200 mGLY~D 143 5.78 32.30 54.34 5.37 31.47 53.96 5.71 33.99 52.47 5.34 35.07 52.01 5.43 33.64 53.91-999.99-999.99-999.99 1 0 19.74-999 ?-999 ?-999 ? NI NI C 200 mHIS~D 144 6.37 33.09 51.74 6.61 32.25 52.23 5.47 33.16 49.46 4.77 32.16 49.58 6.69 33.35 50.34 7.83 32.46 49.88 3 0 17.92-999 ?-999 ?-999 ? NI NI C 200 mTHR~D 145 5.20 34.13 48.58 5.90 34.83 48.52 4.24 33.99 46.29 3.36 33.56 45.53 3.97 34.12 47.78 3.12 35.38 48.05 2 0 15.63-999 ?-999 ?-999 ? NI NI C 200 mASP~D 146 5.44 34.36 45.86 6.04 34.72 46.58 6.47 32.91 44.19 7.69 32.77 44.27 5.81 34.26 44.46 6.75 35.39 44.07 2 0 15.42-999 ?-999 ?-999 ? NI NI C 200 mLEU~D 147 5.65 31.92 43.85 4.69 32.17 43.73 6.19 30.13 42.23 5.33 30.53 41.44 6.16 30.57 43.69 5.35 29.59 44.54 3 0 12.92-999 ?-999 ?-999 ? NI NI C 200 mPRO~D 148 7.20 29.32 41.87 7.83 29.10 42.61 6.18 27.87 40.17 5.50 27.42 41.08 7.35 28.78 40.51 8.62 27.92 40.62 3 0 12.39-999 ?-999 ?-999 ? NI NI C 200 mLEU~D 149 5.94 27.61 38.89 6.44 28.19 38.24 5.55 25.26 39.03 6.76 25.06 39.06 5.01 26.57 38.50 4.90 26.47 36.98 3 0 9.42-999 ?-999 ?-999 ? NI NI C 200 mPHE~D 150 4.67 24.35 39.41 3.71 24.57 39.23 6.09 22.29 39.18 6.84 21.48 39.70 5.13 23.12 40.04 3.95 22.28 40.58 3 0 8.59-999 ?-999 ?-999 ? NI NI C 200 mVAL~D 151 6.05 22.49 37.86 5.34 23.13 37.56 7.49 22.79 35.90 6.73 23.62 35.42 6.98 21.82 36.96 6.33 20.61 36.26 3 0 10.92-999 ?-999 ?-999 ? NI NI C 200 mLYS~D 152 8.77 22.67 35.54 9.27 21.99 36.08 9.19 22.84 33.10 9.75 21.78 32.83 9.39 23.47 34.47 10.89 23.66 34.71 2 0 14.02-999 ?-999 ?-999 ? NI NI C 200