# AA SS3 SS8 ASA HSEa-u HSEa-d CN13 theta tau phi psi P(3-C) P(3-E) P(3-H) P(8-C) P(8-S) P(8-T) P(8-H) P(8-G) P(8-I) P(8-E) P(8-B) 0 M C C 107.66 5.38 11.93 18.55 109.53 105.65 -84.34 103.65 99.85 0.04 0.11 99.76 0.07 0.07 0.08 0.00 0.00 0.01 0.01 1 G C C 44.48 3.43 11.06 15.72 103.31 52.44 -64.97 -40.40 67.97 0.40 31.63 60.49 1.06 5.91 30.47 1.70 0.00 0.17 0.20 2 S H H 75.27 2.35 9.72 13.28 100.15 51.21 -73.91 -28.82 37.73 0.77 61.50 24.25 5.60 8.98 54.88 5.56 0.01 0.37 0.33 3 V H H 100.96 2.06 9.87 13.02 96.02 56.61 -69.40 -35.47 19.97 1.14 78.89 9.98 4.07 7.37 68.51 8.89 0.07 0.76 0.33 4 W H H 156.37 2.34 10.92 14.30 95.57 52.96 -69.87 -37.03 16.90 1.83 81.26 9.38 3.20 5.68 70.43 9.46 0.06 1.38 0.41 5 F H H 115.48 3.15 11.53 15.98 95.56 51.29 -69.66 -39.03 19.73 2.01 78.27 12.04 3.89 5.86 70.11 6.13 0.05 1.36 0.55 6 R H H 134.31 2.75 12.69 16.35 94.21 52.48 -67.38 -38.12 23.53 1.21 75.26 13.01 4.55 7.20 71.21 2.90 0.04 0.70 0.39 7 N H H 84.89 2.95 13.20 16.99 94.84 51.12 -69.34 -37.27 27.77 0.73 71.50 15.32 4.61 8.55 68.79 2.07 0.02 0.34 0.30 8 R H H 126.79 3.03 13.21 17.19 94.14 52.77 -66.83 -38.83 15.09 0.27 84.65 6.25 2.53 6.85 82.20 1.90 0.02 0.13 0.11 9 Y H H 116.52 3.80 12.97 18.05 93.22 52.73 -66.02 -40.18 7.92 0.20 91.88 3.09 1.21 4.03 89.61 1.84 0.02 0.11 0.08 10 W H H 142.76 2.28 13.98 16.69 92.82 51.61 -65.47 -40.95 3.34 0.10 96.56 1.23 0.50 1.83 94.64 1.68 0.01 0.07 0.03 11 W H H 143.90 2.22 14.21 16.72 92.89 50.17 -65.63 -41.26 2.53 0.08 97.39 0.73 0.35 1.55 95.76 1.52 0.02 0.05 0.02 12 Y H H 116.66 3.91 13.37 18.53 93.20 48.58 -67.25 -40.41 2.91 0.07 97.03 0.65 0.37 1.95 95.37 1.58 0.02 0.04 0.02 13 R H H 127.84 3.49 13.84 18.37 92.75 50.61 -66.68 -37.80 4.54 0.04 95.42 0.66 0.48 3.36 92.93 2.53 0.02 0.02 0.01 14 S H H 66.59 2.25 14.44 16.92 92.84 52.88 -68.21 -34.39 15.77 0.03 84.19 0.84 0.87 14.08 80.67 3.48 0.02 0.02 0.02 15 L H H 94.65 3.34 13.91 18.09 95.91 50.31 -76.30 -25.63 35.10 0.09 64.81 2.45 2.29 29.73 62.04 3.37 0.03 0.04 0.06 16 Y H H 107.76 6.17 12.44 20.06 96.33 64.44 -71.45 -36.01 21.85 0.19 77.96 9.88 4.41 7.96 75.08 2.49 0.01 0.07 0.10 17 D H H 86.38 3.11 15.00 18.70 95.64 60.36 -68.57 -39.12 7.98 0.04 91.98 3.92 1.21 2.89 90.94 1.01 0.00 0.02 0.02 18 D H H 88.39 2.66 16.03 18.67 94.12 48.84 -67.86 -38.95 3.20 0.02 96.78 1.08 0.46 1.64 95.98 0.83 0.00 0.01 0.01 19 Y H H 107.15 4.72 15.33 21.22 93.26 50.83 -66.25 -42.00 1.68 0.01 98.30 0.55 0.24 0.90 97.71 0.58 0.00 0.01 0.00 20 V H H 68.71 4.60 15.61 21.46 92.71 49.68 -64.68 -41.74 1.04 0.01 98.95 0.31 0.13 0.55 98.75 0.26 0.00 0.00 0.00 21 A H H 53.21 3.06 16.37 20.01 92.12 50.86 -63.91 -41.51 0.87 0.00 99.13 0.23 0.09 0.46 99.06 0.16 0.00 0.00 0.00 22 R H H 126.86 2.81 17.09 20.01 92.35 49.95 -65.22 -41.34 0.63 0.00 99.36 0.14 0.06 0.36 99.31 0.12 0.00 0.00 0.00 23 E H H 95.74 4.20 16.59 21.54 92.25 49.73 -65.27 -40.87 0.60 0.00 99.39 0.12 0.05 0.35 99.34 0.14 0.00 0.00 0.00 24 A H H 53.21 3.51 16.26 20.60 91.94 50.23 -64.44 -41.03 0.69 0.00 99.31 0.12 0.05 0.41 99.21 0.20 0.00 0.00 0.00 25 K H H 121.21 2.41 17.38 19.69 92.23 50.32 -64.88 -40.39 1.40 0.01 98.60 0.20 0.10 0.95 98.24 0.51 0.00 0.00 0.00 26 L H H 83.44 3.67 16.09 20.36 92.14 50.04 -65.00 -40.80 3.03 0.01 96.96 0.34 0.21 2.25 96.43 0.76 0.00 0.00 0.00 27 A H H 57.52 3.38 15.90 20.02 92.25 50.81 -65.14 -40.05 7.22 0.03 92.76 0.92 0.57 5.39 91.93 1.16 0.01 0.01 0.01 28 F H H 123.39 2.32 16.50 18.67 92.91 50.33 -66.24 -38.59 17.73 0.09 82.18 1.93 1.31 14.07 80.69 1.88 0.03 0.04 0.05 29 G H H 34.84 3.67 15.56 19.95 93.90 51.68 -64.83 -41.02 22.18 0.11 77.71 3.87 1.77 15.89 75.74 2.60 0.03 0.04 0.06 30 I H H 92.21 3.24 15.75 19.46 92.67 51.78 -65.76 -40.58 13.25 0.14 86.61 4.28 1.67 7.31 81.41 5.18 0.03 0.07 0.06 31 A H H 56.75 3.25 15.38 19.42 92.74 51.75 -65.10 -39.94 9.68 0.17 90.15 3.12 1.05 5.33 82.62 7.70 0.01 0.11 0.05 32 A H H 59.96 3.20 14.93 18.76 92.68 51.61 -65.71 -39.36 5.94 0.12 93.93 1.38 0.61 3.63 82.76 11.47 0.01 0.10 0.03 33 F H H 121.27 3.23 14.72 18.41 92.90 51.20 -66.44 -38.67 6.01 0.20 93.79 1.04 0.58 4.06 80.57 13.52 0.03 0.16 0.04 34 I H H 99.27 2.89 14.89 18.38 93.24 50.30 -67.61 -39.26 15.38 0.21 84.40 1.20 0.98 12.99 70.96 13.56 0.08 0.14 0.08 35 W H H 139.31 3.05 15.21 18.82 93.59 49.29 -68.62 -39.22 17.90 0.19 81.91 1.19 1.44 15.33 75.49 6.26 0.11 0.10 0.10 36 L H H 82.34 4.04 15.07 19.97 92.50 54.34 -64.22 -42.37 16.47 0.32 83.21 5.23 3.57 7.74 77.82 5.32 0.02 0.16 0.12 37 P H H 66.47 4.06 15.37 20.60 91.94 49.88 -64.71 -39.14 10.94 0.13 88.93 3.23 0.95 6.24 83.54 5.92 0.01 0.08 0.04 38 H H H 104.86 3.42 16.15 20.25 92.84 51.37 -66.00 -38.70 3.71 0.05 96.24 0.82 0.37 2.23 89.91 6.62 0.00 0.04 0.01 39 Y H H 122.25 3.67 16.29 20.61 92.79 51.04 -65.58 -40.88 3.18 0.06 96.76 0.60 0.33 2.10 93.41 3.50 0.01 0.04 0.01 40 Y H H 114.53 4.17 16.53 21.44 92.64 49.13 -65.88 -41.42 4.08 0.09 95.83 0.61 0.39 2.95 93.84 2.10 0.02 0.06 0.03 41 W H H 125.59 3.95 16.61 21.40 92.53 50.42 -65.37 -40.86 2.89 0.04 97.07 0.50 0.33 1.99 96.33 0.81 0.01 0.02 0.01 42 G H H 31.12 4.12 16.50 21.80 92.24 51.37 -64.11 -41.87 2.41 0.02 97.57 0.43 0.23 1.64 97.21 0.48 0.00 0.01 0.00 43 I H H 80.79 4.11 16.89 21.73 92.39 49.01 -65.21 -41.49 1.49 0.01 98.49 0.27 0.15 1.00 98.17 0.40 0.00 0.00 0.00 44 H H H 96.45 4.47 17.02 22.35 92.46 49.37 -65.57 -41.23 1.56 0.02 98.42 0.32 0.17 1.00 98.07 0.42 0.00 0.01 0.00 45 L H H 83.70 3.45 17.17 21.14 91.97 49.46 -64.82 -41.94 1.71 0.02 98.27 0.35 0.19 1.08 97.98 0.38 0.00 0.01 0.00 46 N H H 79.10 3.51 17.11 21.25 92.14 49.91 -65.12 -40.32 2.45 0.02 97.53 0.58 0.27 1.49 97.18 0.45 0.00 0.01 0.01 47 R H H 114.88 4.51 16.86 22.11 92.35 50.18 -65.64 -40.29 3.37 0.03 96.60 0.72 0.38 2.17 96.01 0.69 0.01 0.01 0.01 48 A H H 51.62 4.18 16.70 21.82 92.02 50.80 -65.03 -40.79 4.17 0.04 95.79 1.05 0.53 2.51 95.02 0.84 0.01 0.02 0.01 49 F H H 110.25 2.92 17.40 20.46 92.29 50.46 -65.34 -40.74 7.10 0.11 92.79 2.60 1.08 3.59 91.53 1.09 0.01 0.05 0.04 50 E H H 93.43 4.36 16.56 21.70 92.40 50.39 -65.82 -40.70 7.52 0.14 92.34 3.36 1.15 3.37 90.81 1.18 0.01 0.07 0.05 51 V H H 73.13 4.17 16.45 21.49 92.57 49.44 -65.82 -41.46 8.04 0.17 91.79 3.49 1.34 3.59 90.21 1.21 0.01 0.09 0.06 52 N H H 83.54 2.86 17.17 20.07 92.59 49.90 -65.69 -40.74 9.37 0.13 90.50 3.80 1.41 4.37 88.89 1.38 0.01 0.06 0.05 53 F H H 100.94 3.40 16.26 20.34 92.63 49.72 -66.14 -40.42 9.58 0.13 90.30 3.66 1.56 4.79 87.66 2.20 0.02 0.06 0.06 54 S H H 46.41 5.45 14.46 21.57 92.24 52.46 -65.07 -39.54 10.11 0.12 89.76 3.49 1.50 5.35 86.82 2.70 0.02 0.06 0.06 55 H H H 106.27 3.26 15.34 19.25 92.67 50.70 -66.35 -38.54 11.09 0.14 88.78 3.36 1.64 6.32 84.53 3.98 0.03 0.07 0.06 56 R H H 142.42 1.81 15.71 17.16 93.13 50.80 -66.97 -38.64 13.28 0.18 86.54 3.73 2.02 7.83 81.29 4.91 0.04 0.09 0.09 57 N H H 82.40 4.03 13.42 18.69 94.17 48.91 -70.12 -33.04 21.33 0.23 78.44 5.94 2.91 12.89 72.76 5.21 0.04 0.11 0.13 58 Y H H 116.11 5.69 11.15 18.45 95.35 55.82 -71.83 -27.85 28.11 0.45 71.44 9.79 4.74 14.58 61.94 8.43 0.06 0.22 0.25 59 A H H 78.56 2.22 12.71 15.71 95.02 61.99 -73.37 -23.10 38.65 0.37 60.98 10.78 6.09 22.16 51.96 8.56 0.05 0.17 0.22 60 H C H 139.35 1.92 11.71 14.41 102.57 56.96 -87.40 6.55 52.95 0.78 46.27 15.60 12.30 25.99 36.82 8.41 0.07 0.34 0.46 61 E C C 121.67 3.92 10.64 16.21 108.06 103.56 -85.77 93.68 69.70 2.41 27.90 39.92 12.97 16.58 22.93 5.30 0.02 1.16 1.11 62 W C C 157.64 4.24 10.96 16.85 106.13 102.82 -92.87 46.00 75.53 2.86 21.62 53.08 12.07 9.34 19.82 2.89 0.01 1.31 1.49 63 G C C 33.91 5.37 11.97 18.85 116.27 97.80 -68.88 -148.21 65.38 0.78 33.84 43.40 14.50 6.36 32.63 2.45 0.00 0.36 0.30 64 P H H 84.50 3.31 13.60 17.75 97.07 0.39 -67.65 -35.70 33.13 0.50 66.37 16.07 6.30 11.82 60.46 4.88 0.02 0.25 0.21 65 R H H 149.02 2.68 13.47 16.96 95.35 51.96 -68.15 -36.82 19.05 0.36 80.59 9.14 3.11 7.46 74.89 5.04 0.02 0.19 0.15 66 R H H 126.99 3.91 14.09 19.20 94.29 52.79 -67.92 -37.92 12.91 0.27 86.82 7.39 2.09 4.00 82.61 3.67 0.01 0.14 0.10 67 N H H 71.72 6.15 13.78 21.37 94.53 52.41 -67.15 -38.52 8.67 0.12 91.21 5.77 1.20 2.22 89.34 1.37 0.00 0.05 0.04 68 R H H 135.35 3.16 16.20 19.92 93.00 51.24 -65.23 -40.72 2.33 0.02 97.65 1.08 0.33 0.92 97.17 0.49 0.00 0.01 0.01 69 L H H 93.30 2.46 17.52 19.68 92.15 49.84 -65.34 -41.13 1.39 0.01 98.60 0.55 0.18 0.62 98.30 0.34 0.00 0.00 0.00 70 A H H 40.11 5.68 15.65 23.07 92.01 50.00 -64.11 -41.93 0.95 0.00 99.04 0.34 0.12 0.43 98.90 0.21 0.00 0.00 0.00 71 H H H 82.29 6.51 16.40 24.10 91.99 50.15 -64.57 -41.28 0.78 0.00 99.22 0.23 0.08 0.37 99.17 0.15 0.00 0.00 0.00 72 S H H 56.49 2.92 18.30 21.22 91.85 50.46 -64.10 -40.74 0.80 0.00 99.20 0.19 0.06 0.42 99.21 0.11 0.00 0.00 0.00 73 L H H 86.57 2.95 18.20 21.06 92.12 49.95 -65.02 -40.90 0.87 0.00 99.12 0.20 0.06 0.49 99.12 0.13 0.00 0.00 0.00 74 E H H 76.28 6.94 16.14 24.39 91.79 50.53 -64.86 -41.20 0.81 0.00 99.19 0.19 0.06 0.45 99.14 0.16 0.00 0.00 0.00 75 F H H 101.05 5.00 16.72 22.55 92.00 50.57 -64.64 -40.58 0.91 0.00 99.09 0.19 0.06 0.57 98.94 0.25 0.00 0.00 0.00 76 E H H 105.29 1.99 18.76 19.80 91.97 50.55 -64.02 -41.56 0.71 0.00 99.29 0.12 0.04 0.44 99.26 0.14 0.00 0.00 0.00 77 Q H H 89.77 3.78 17.71 21.94 91.92 49.85 -64.99 -41.01 0.64 0.00 99.36 0.12 0.04 0.37 99.38 0.08 0.00 0.00 0.00 78 F H H 72.35 8.43 14.99 24.79 92.11 50.16 -64.64 -41.22 0.52 0.00 99.48 0.16 0.04 0.25 99.49 0.06 0.00 0.00 0.00 79 D H H 78.68 3.19 18.12 21.51 91.68 51.20 -64.01 -40.56 0.29 0.00 99.71 0.08 0.02 0.14 99.73 0.03 0.00 0.00 0.00 80 M H H 99.77 1.95 18.53 19.47 91.92 49.96 -64.67 -41.38 0.30 0.00 99.70 0.07 0.02 0.16 99.72 0.04 0.00 0.00 0.00 81 I H H 67.44 6.06 16.45 23.89 91.86 49.72 -64.79 -42.24 0.42 0.00 99.58 0.09 0.03 0.23 99.60 0.05 0.00 0.00 0.00 82 L H H 65.38 7.01 15.49 23.82 91.93 50.05 -63.89 -41.26 0.68 0.00 99.31 0.16 0.05 0.39 99.29 0.11 0.00 0.00 0.00 83 E H H 104.73 1.82 18.41 19.17 91.82 50.27 -64.09 -40.95 1.47 0.00 98.53 0.22 0.09 0.98 98.46 0.24 0.00 0.00 0.00 84 N H H 88.37 2.54 17.49 19.90 92.27 49.47 -65.73 -39.32 4.56 0.00 95.44 0.42 0.21 3.53 95.39 0.44 0.00 0.00 0.00 85 W H H 92.70 7.82 14.06 23.33 92.55 50.69 -65.35 -40.15 3.45 0.00 96.54 0.83 0.31 2.05 96.13 0.68 0.00 0.00 0.00 86 Q H H 100.12 2.80 16.77 19.94 91.83 51.89 -63.39 -41.24 1.59 0.00 98.41 0.32 0.13 0.98 98.10 0.46 0.00 0.00 0.00 87 D H H 86.33 1.58 17.50 17.88 91.90 50.16 -64.57 -40.27 2.94 0.00 97.05 0.44 0.21 2.08 96.68 0.58 0.00 0.00 0.00 88 L H H 71.38 5.04 14.76 21.31 92.33 49.97 -65.31 -41.02 2.20 0.01 97.80 0.43 0.22 1.33 97.55 0.47 0.00 0.00 0.00 89 E H H 92.11 5.16 14.80 21.20 91.77 51.13 -63.57 -40.69 1.25 0.00 98.75 0.31 0.13 0.61 98.65 0.28 0.00 0.00 0.00 90 D H H 88.04 1.35 16.99 16.90 91.82 49.69 -64.79 -40.24 1.75 0.01 98.24 0.39 0.15 0.97 98.06 0.43 0.00 0.00 0.00 91 E H H 98.47 2.45 15.81 18.40 92.14 50.32 -65.13 -40.68 2.24 0.01 97.75 0.41 0.20 1.39 97.36 0.63 0.00 0.00 0.00 92 Y H H 85.89 7.15 12.02 20.91 92.31 49.50 -65.39 -40.26 2.76 0.02 97.23 0.58 0.30 1.69 96.43 0.98 0.00 0.00 0.00 93 A H H 67.53 2.42 14.11 17.17 92.11 52.13 -64.55 -38.98 5.15 0.02 94.84 0.82 0.44 3.58 93.66 1.48 0.01 0.01 0.01 94 Q H H 135.65 0.83 15.16 14.35 92.86 49.10 -67.89 -36.76 13.44 0.03 86.53 1.03 1.03 10.99 85.26 1.64 0.01 0.01 0.02 95 R H H 133.01 3.09 12.96 17.00 98.00 40.60 -86.97 -20.05 24.91 0.14 74.95 3.53 4.31 17.23 73.31 1.45 0.04 0.04 0.10 96 G H H 29.56 5.87 11.94 19.61 101.27 55.50 -42.67 -53.98 48.28 0.35 51.37 32.41 5.56 10.84 41.47 9.36 0.00 0.15 0.21 97 D H H 95.60 2.56 13.43 16.66 94.89 28.30 -67.36 -32.44 25.91 0.32 73.77 8.55 3.82 12.90 53.77 20.61 0.03 0.16 0.15 98 G H H 40.19 2.57 12.26 15.88 93.64 52.81 -65.67 -32.69 21.46 0.24 78.29 5.60 2.75 11.54 55.09 24.76 0.03 0.13 0.10 99 M H H 96.31 4.53 10.36 16.63 93.77 60.69 -67.90 -34.30 20.12 0.37 79.51 6.43 3.04 9.36 57.01 23.79 0.03 0.20 0.14 100 L H H 109.84 3.59 9.27 14.42 95.56 54.65 -76.08 -20.34 34.64 1.43 63.93 12.05 6.13 16.53 47.69 16.06 0.13 0.75 0.65 101 K C C 155.08 1.38 10.16 12.26 99.59 62.75 -81.35 -3.36 62.52 1.08 36.40 40.03 2.42 20.56 30.02 5.78 0.00 0.51 0.67 102 K C C 147.40 2.45 10.94 14.95 108.01 82.37 -80.62 112.98 99.97 0.01 0.02 99.87 0.06 0.05 0.01 0.00 0.00 0.00 0.00