# 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 75.33 10.18 13.11 24.20 116.26 -162.20 -92.92 141.92 99.93 0.04 0.03 99.87 0.07 0.03 0.01 0.00 0.00 0.01 0.01 1 K C C 114.13 3.67 16.56 20.61 112.43 -117.65 -77.81 144.35 67.60 2.16 30.23 63.78 1.05 2.45 30.03 0.77 0.00 0.54 1.38 2 L H H 56.35 15.31 10.84 25.71 93.70 -117.49 -61.23 -38.30 5.10 0.04 94.86 2.05 0.83 2.30 93.18 1.60 0.00 0.02 0.02 3 D H H 86.81 4.89 15.70 21.71 92.39 54.54 -64.47 -38.15 2.42 0.03 97.56 0.83 0.34 1.21 95.69 1.90 0.00 0.02 0.01 4 Q H H 96.12 2.62 17.54 20.00 92.35 50.76 -66.25 -39.77 1.68 0.03 98.29 0.58 0.25 0.85 96.17 2.11 0.00 0.02 0.01 5 I H H 32.63 12.57 14.68 28.58 92.51 50.43 -64.61 -42.40 1.89 0.07 98.04 0.68 0.26 0.98 96.78 1.22 0.00 0.06 0.01 6 I H H 37.39 14.91 14.41 29.78 92.46 50.42 -64.42 -40.58 2.50 0.07 97.43 0.69 0.28 1.46 95.40 2.10 0.00 0.06 0.01 7 S H H 62.77 4.30 17.69 22.65 91.99 53.77 -65.39 -36.52 6.69 0.04 93.27 0.73 0.44 5.32 89.36 4.10 0.01 0.02 0.01 8 Y H H 128.93 4.68 17.98 23.17 94.95 48.69 -75.00 -34.96 15.82 0.05 84.13 1.13 1.03 13.68 80.11 3.97 0.03 0.03 0.03 9 Y H H 70.70 13.89 15.21 29.06 99.91 39.82 -87.40 -28.39 30.20 0.36 69.44 5.18 4.31 21.30 65.35 3.40 0.10 0.16 0.21 10 I H H 57.68 13.17 14.51 27.86 103.73 49.33 -91.24 -19.39 47.81 2.97 49.23 23.13 13.15 12.87 45.54 2.57 0.09 1.21 1.43 11 T C C 72.31 4.80 16.84 22.52 105.59 86.22 -83.02 29.43 57.95 2.53 39.52 37.82 11.93 8.06 35.46 4.54 0.01 1.48 0.69 12 P C C 69.21 6.84 15.29 23.32 97.78 48.28 -70.16 -22.22 54.89 2.59 42.52 37.65 7.23 9.66 36.50 6.55 0.01 1.75 0.65 13 V H H 55.12 12.75 11.53 24.46 103.44 64.65 -81.89 17.80 39.97 4.32 55.71 26.98 6.32 7.61 42.80 12.21 0.04 3.00 1.04 14 R H H 142.83 4.46 14.70 20.40 100.80 69.79 -74.67 -17.38 38.85 4.40 56.75 24.08 6.27 9.18 40.91 15.36 0.05 3.14 1.00 15 R H H 138.89 4.69 13.80 19.59 103.00 55.30 -84.42 8.14 44.68 3.81 51.51 23.90 8.05 13.38 36.05 14.91 0.06 2.62 1.03 16 F C C 89.06 10.58 10.40 21.56 107.37 59.75 -90.21 73.06 58.61 3.51 37.88 35.60 10.26 13.17 27.83 9.73 0.03 1.87 1.51 17 D C C 87.47 5.74 12.47 19.48 105.84 99.02 -86.63 74.96 75.31 1.69 23.00 47.79 10.19 16.72 17.60 6.00 0.00 0.88 0.81 18 K C T 140.60 3.80 13.07 18.19 100.76 -50.46 -78.85 11.39 82.45 0.55 17.00 18.89 18.77 45.31 10.42 5.99 0.00 0.24 0.38 19 N C T 112.76 3.69 13.97 18.85 102.64 59.60 -88.80 47.96 86.26 1.37 12.37 31.41 17.51 38.20 6.64 4.92 0.00 0.68 0.64 20 L C C 44.68 13.41 10.15 24.17 117.84 130.71 -94.16 138.07 90.97 5.17 3.86 73.01 16.07 1.72 3.28 0.85 0.00 2.30 2.77 21 T C C 63.33 3.64 19.35 22.89 121.58 -131.13 -84.28 163.10 89.98 5.38 4.64 87.05 2.47 0.78 4.67 0.38 0.00 2.38 2.27 22 A H H 46.86 12.47 12.90 25.92 91.76 -105.38 -58.48 -38.71 2.20 0.01 97.79 0.74 0.35 1.01 97.21 0.68 0.00 0.00 0.00 23 E H H 123.67 2.13 18.07 20.05 91.92 53.26 -64.59 -40.05 1.02 0.01 98.98 0.25 0.12 0.56 98.39 0.69 0.00 0.00 0.00 24 Q H H 84.58 4.57 18.37 23.58 92.06 49.57 -66.32 -40.06 0.66 0.01 99.33 0.21 0.08 0.34 98.60 0.76 0.00 0.00 0.00 25 I H H 20.06 16.81 14.02 31.46 92.16 50.49 -64.04 -42.99 0.42 0.00 99.58 0.13 0.04 0.20 99.43 0.19 0.00 0.00 0.00 26 Y H H 86.19 9.25 18.26 28.36 91.77 50.46 -63.59 -41.78 0.45 0.00 99.55 0.11 0.04 0.24 99.49 0.11 0.00 0.00 0.00 27 E H H 103.52 2.18 21.50 22.31 91.77 49.93 -64.29 -41.69 0.61 0.00 99.39 0.12 0.04 0.39 99.32 0.13 0.00 0.00 0.00 28 Q H H 61.64 8.82 18.78 28.60 92.42 49.60 -65.30 -41.50 0.84 0.00 99.16 0.14 0.07 0.55 99.06 0.17 0.00 0.00 0.00 29 Y H H 47.95 15.69 15.98 31.83 92.59 49.79 -65.16 -41.23 1.13 0.01 98.87 0.23 0.11 0.69 98.69 0.28 0.00 0.00 0.00 30 Q H H 91.43 4.96 19.49 25.04 91.99 51.13 -64.58 -40.47 1.79 0.01 98.20 0.34 0.16 1.14 97.74 0.60 0.00 0.00 0.00 31 Q H H 103.09 2.49 20.33 22.07 92.53 49.96 -66.16 -39.46 4.06 0.02 95.92 0.58 0.34 2.90 95.00 1.16 0.01 0.01 0.01 32 A H H 29.06 10.90 15.48 27.77 92.87 51.20 -67.09 -38.24 8.22 0.04 91.74 1.35 0.85 5.70 89.87 2.19 0.01 0.02 0.02 33 A H H 36.51 10.82 14.61 26.44 94.57 54.60 -68.46 -34.42 26.02 0.17 73.81 5.14 2.68 17.71 70.67 3.60 0.02 0.07 0.10 34 Q H H 114.41 3.08 17.12 20.62 96.38 58.47 -71.25 -28.03 45.36 0.35 54.29 9.85 4.89 30.33 50.52 4.02 0.03 0.15 0.21 35 F H H 109.88 6.04 13.91 21.11 99.86 60.40 -75.86 -24.59 47.51 0.79 51.70 17.84 12.79 17.80 46.68 4.12 0.04 0.32 0.41 36 N H H 95.04 5.19 15.46 21.53 98.47 57.39 -70.30 -14.98 45.62 0.65 53.73 17.24 10.04 18.76 48.79 4.52 0.03 0.30 0.31 37 E H H 97.23 6.87 16.24 23.81 96.03 73.45 -68.78 -32.54 34.56 0.94 64.50 18.60 5.76 11.41 58.65 4.70 0.03 0.49 0.35 38 I H H 52.94 11.80 14.34 26.87 94.72 56.51 -67.59 -39.81 16.05 0.73 83.22 9.51 2.96 5.07 76.64 5.13 0.02 0.46 0.21 39 D H H 75.93 4.85 17.86 23.46 93.63 52.96 -66.10 -39.32 10.79 0.47 88.74 5.72 1.69 4.12 81.38 6.60 0.02 0.35 0.12 40 A H H 50.37 4.74 17.38 23.13 93.11 52.34 -66.27 -38.84 9.40 0.34 90.26 3.61 1.46 4.66 81.94 7.97 0.03 0.25 0.09 41 F H H 69.76 10.50 15.24 26.70 94.03 50.87 -69.00 -37.21 11.84 0.49 87.67 4.34 1.95 6.10 79.76 7.33 0.05 0.33 0.15 42 T H H 54.11 9.53 15.19 25.72 94.65 54.19 -70.79 -33.21 24.06 0.93 75.00 8.96 4.19 11.88 69.66 4.38 0.06 0.53 0.34 43 N H H 101.00 3.19 17.04 20.56 95.96 55.07 -78.10 -17.79 41.11 1.13 57.76 15.13 6.44 20.00 53.86 3.51 0.04 0.59 0.43 44 I H H 81.29 7.18 12.77 21.41 102.55 77.01 -76.04 -25.62 43.10 2.14 54.76 25.34 8.57 9.79 50.76 3.70 0.03 1.18 0.64 45 R H H 136.33 4.38 14.93 20.28 100.72 67.66 -77.33 -21.88 42.04 3.16 54.79 27.09 5.94 9.06 50.94 4.07 0.03 2.13 0.75 46 F H H 91.11 8.00 12.69 21.98 99.51 62.84 -77.85 -15.19 42.96 3.57 53.47 27.87 6.36 9.20 48.52 4.75 0.03 2.40 0.87 47 H H H 95.79 5.78 13.39 20.56 100.06 91.38 -71.44 -38.82 31.94 2.17 65.89 22.12 4.90 6.00 60.41 4.60 0.01 1.43 0.52 48 R H H 145.56 2.36 15.04 17.68 94.96 52.88 -67.27 -38.26 19.39 1.05 79.56 9.57 3.65 7.43 70.70 7.57 0.05 0.73 0.29 49 K H H 113.10 3.54 15.43 19.62 93.98 51.42 -68.04 -37.94 18.91 0.81 80.28 7.82 3.10 8.80 71.88 7.53 0.06 0.56 0.25 50 F H H 79.41 8.07 12.92 22.39 94.85 51.36 -69.71 -36.34 17.63 0.64 81.72 8.89 3.02 6.86 74.76 5.82 0.03 0.37 0.24 51 K H H 110.51 3.71 15.65 20.26 92.83 57.05 -65.03 -40.08 9.85 0.30 89.85 5.50 1.63 3.64 85.85 3.10 0.01 0.18 0.09 52 E H H 109.74 2.44 16.83 19.16 92.91 50.83 -66.48 -40.05 9.07 0.35 90.58 4.14 1.45 4.26 86.72 3.05 0.02 0.25 0.10 53 Y H H 104.75 5.51 15.60 22.19 93.18 49.29 -66.46 -40.95 8.51 0.38 91.10 4.39 1.46 3.54 87.51 2.72 0.01 0.27 0.11 54 I H H 72.54 5.76 15.18 22.35 93.01 50.13 -65.80 -40.94 8.69 0.32 90.99 4.89 1.51 3.06 88.28 1.95 0.01 0.20 0.09 55 Q H H 102.11 2.56 17.01 19.52 93.06 50.72 -66.21 -39.04 14.63 0.34 85.03 6.78 2.15 6.09 82.97 1.70 0.01 0.18 0.12 56 T H H 66.02 4.06 15.68 20.58 94.28 50.40 -67.42 -40.02 17.36 0.23 82.41 8.50 2.72 6.29 80.93 1.34 0.01 0.10 0.10 57 Q H H 97.32 4.25 16.09 20.96 93.37 51.51 -65.95 -40.37 11.37 0.14 88.49 6.71 1.79 3.05 87.37 0.96 0.00 0.06 0.05 58 E H H 108.38 2.47 17.35 19.68 92.82 50.25 -65.84 -40.18 7.64 0.09 92.27 4.15 1.08 2.64 91.07 0.99 0.00 0.04 0.03 59 Q H H 86.67 4.41 16.67 21.99 92.41 50.49 -65.84 -40.01 4.70 0.04 95.26 2.11 0.66 1.95 94.40 0.86 0.00 0.02 0.02 60 S H H 44.79 6.44 15.55 23.26 92.16 51.63 -64.73 -40.59 3.30 0.02 96.67 1.38 0.44 1.43 96.11 0.61 0.00 0.01 0.01 61 D H H 80.46 2.44 18.48 20.51 91.94 50.91 -64.88 -40.70 2.39 0.01 97.60 0.90 0.31 1.14 97.19 0.44 0.00 0.01 0.01 62 Y H H 115.69 3.07 18.16 21.34 92.23 49.76 -65.02 -41.81 1.52 0.01 98.47 0.49 0.18 0.80 98.17 0.35 0.00 0.00 0.00 63 L H H 60.77 8.29 15.88 25.40 92.34 50.06 -64.80 -41.46 0.96 0.01 99.04 0.30 0.11 0.50 98.86 0.22 0.00 0.00 0.00 64 Y H H 115.92 5.18 17.81 23.36 92.02 49.89 -64.60 -41.22 0.88 0.00 99.11 0.26 0.09 0.47 99.02 0.16 0.00 0.00 0.00 65 E H H 105.81 1.95 19.98 20.63 92.02 49.67 -64.89 -41.61 0.83 0.00 99.17 0.22 0.08 0.44 99.14 0.12 0.00 0.00 0.00 66 K H H 94.51 4.91 18.75 24.24 92.09 49.14 -65.44 -40.93 0.80 0.00 99.19 0.18 0.07 0.45 99.18 0.11 0.00 0.00 0.00 67 A H H 31.58 10.42 15.51 27.24 92.05 51.53 -63.85 -41.27 0.64 0.00 99.36 0.15 0.05 0.34 99.34 0.11 0.00 0.00 0.00 68 K H H 117.95 2.86 19.86 22.50 91.78 50.88 -64.35 -40.83 0.93 0.00 99.06 0.17 0.06 0.55 99.05 0.15 0.00 0.00 0.00 69 Q H H 100.98 2.36 20.45 21.97 92.15 49.45 -65.16 -41.46 1.63 0.01 98.37 0.29 0.11 1.04 98.38 0.18 0.00 0.00 0.00 70 I H H 58.21 8.96 17.65 27.63 92.20 48.71 -65.19 -41.76 1.38 0.00 98.61 0.35 0.13 0.72 98.67 0.13 0.00 0.00 0.00 71 S H H 41.37 8.57 17.59 26.87 91.92 51.11 -64.23 -41.29 0.67 0.00 99.32 0.23 0.05 0.29 99.38 0.06 0.00 0.00 0.00 72 T H H 75.01 2.18 20.94 21.89 91.91 49.58 -64.61 -41.68 0.37 0.00 99.63 0.07 0.02 0.20 99.67 0.04 0.00 0.00 0.00 73 L H H 75.85 3.99 19.72 23.93 91.97 49.70 -64.47 -42.47 0.17 0.00 99.83 0.03 0.01 0.09 99.85 0.02 0.00 0.00 0.00 74 A H H 29.25 11.04 16.17 28.50 92.17 50.54 -64.40 -41.60 0.14 0.00 99.86 0.02 0.00 0.07 99.88 0.02 0.00 0.00 0.00 75 Q H H 84.75 6.02 18.26 24.89 91.80 50.79 -63.83 -40.69 0.24 0.00 99.76 0.02 0.01 0.15 99.79 0.03 0.00 0.00 0.00 76 K H H 114.30 1.88 19.90 20.50 91.82 50.30 -64.66 -41.17 0.48 0.00 99.52 0.04 0.02 0.34 99.54 0.07 0.00 0.00 0.00 77 M H H 69.48 5.91 16.79 23.83 92.10 49.64 -64.99 -41.45 0.69 0.00 99.31 0.08 0.04 0.46 99.21 0.20 0.00 0.00 0.00 78 F H H 58.68 10.87 13.16 25.22 92.50 50.24 -65.18 -40.54 0.90 0.00 99.09 0.11 0.06 0.62 98.77 0.44 0.00 0.00 0.00 79 E H H 111.54 3.77 15.03 19.83 92.07 51.92 -65.37 -38.05 2.12 0.00 97.88 0.14 0.10 1.74 97.31 0.71 0.00 0.00 0.00 80 K H H 143.52 1.17 15.84 15.86 93.93 47.36 -72.35 -36.80 7.52 0.00 92.48 0.21 0.28 7.12 91.57 0.81 0.00 0.00 0.00 81 K H H 115.42 4.33 14.17 19.35 98.79 36.17 -88.59 -28.74 17.75 0.03 82.22 0.76 1.47 15.50 81.45 0.77 0.03 0.01 0.02 82 F C C 64.58 10.54 9.60 21.22 109.32 29.34 -123.23 59.95 83.76 0.29 15.95 57.35 22.43 3.55 14.88 1.49 0.00 0.08 0.22 83 P H H 76.30 4.03 11.89 17.90 93.27 148.72 -61.71 -35.12 27.58 0.21 72.21 13.32 2.65 10.66 41.94 31.22 0.00 0.12 0.09 84 E H H 133.74 1.43 13.91 15.19 92.80 57.12 -67.23 -31.45 18.35 0.19 81.46 3.83 2.10 10.52 48.53 34.82 0.02 0.11 0.07 85 Y H H 103.09 7.03 11.14 19.65 94.39 53.78 -72.80 -31.21 15.43 0.23 84.34 3.87 1.97 7.91 51.89 34.15 0.01 0.13 0.07 86 Y H H 110.24 8.34 9.45 18.72 97.90 53.96 -80.45 -17.52 32.05 1.21 66.74 11.72 5.64 14.34 46.35 20.71 0.08 0.61 0.54 87 T C C 97.62 2.42 10.47 14.01 101.59 61.00 -89.05 3.90 61.15 1.04 37.81 39.41 2.23 20.45 30.87 5.90 0.00 0.48 0.66 88 Q C C 126.70 2.96 11.11 15.71 108.36 96.39 -83.40 108.44 99.92 0.02 0.06 99.73 0.09 0.11 0.05 0.00 0.00 0.01 0.00