# 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 80.94 10.35 12.88 23.96 110.43 -142.63 -89.80 114.62 99.80 0.14 0.06 99.81 0.05 0.04 0.03 0.00 0.00 0.05 0.02 1 F C C 136.58 2.90 13.44 17.19 99.26 108.79 -72.60 -31.81 53.67 5.40 40.93 48.12 1.29 4.16 39.96 1.29 0.00 1.68 3.51 2 I H H 107.79 2.70 13.70 17.00 94.08 58.67 -66.33 -39.82 13.99 0.24 85.77 5.66 2.00 6.58 83.28 2.23 0.02 0.13 0.09 3 G H H 24.41 9.39 11.96 22.70 92.84 52.52 -65.67 -39.64 10.16 0.12 89.72 3.88 1.22 5.08 87.40 2.29 0.01 0.07 0.04 4 T H H 68.30 5.00 14.97 21.00 92.95 51.63 -65.84 -39.68 4.00 0.04 95.95 1.69 0.50 1.81 93.99 1.97 0.00 0.03 0.01 5 I H H 95.76 2.51 17.53 19.56 92.29 51.25 -65.12 -41.23 0.87 0.01 99.12 0.27 0.09 0.42 98.80 0.41 0.00 0.00 0.00 6 I H H 63.77 8.24 15.95 25.45 92.12 50.45 -64.67 -41.62 0.38 0.00 99.62 0.07 0.03 0.21 99.49 0.20 0.00 0.00 0.00 7 L H H 55.71 11.57 15.51 27.60 92.06 50.22 -64.67 -41.30 0.32 0.00 99.68 0.04 0.02 0.21 99.58 0.15 0.00 0.00 0.00 8 V H H 83.58 2.81 20.21 22.45 92.03 49.65 -64.53 -41.63 0.27 0.00 99.73 0.02 0.01 0.19 99.69 0.08 0.00 0.00 0.00 9 L H H 81.61 4.04 20.03 24.02 91.67 49.82 -64.46 -42.07 0.20 0.00 99.80 0.02 0.01 0.13 99.77 0.07 0.00 0.00 0.00 10 S H H 20.21 15.09 14.89 30.69 91.87 51.31 -63.78 -41.76 0.28 0.00 99.72 0.02 0.01 0.21 99.64 0.13 0.00 0.00 0.00 11 F H H 96.35 6.77 19.61 26.92 91.92 50.17 -64.37 -41.15 0.34 0.00 99.66 0.02 0.01 0.27 99.49 0.21 0.00 0.00 0.00 12 L H H 91.49 2.37 21.38 22.41 91.78 49.87 -64.27 -41.40 0.50 0.00 99.50 0.03 0.02 0.40 99.08 0.46 0.00 0.00 0.00 13 G H H 14.98 10.71 15.22 27.75 91.75 51.54 -64.06 -41.05 1.30 0.00 98.70 0.07 0.06 1.11 97.55 1.21 0.00 0.00 0.00 14 F H H 66.36 12.68 14.53 27.64 92.63 50.46 -66.24 -38.70 2.85 0.00 97.15 0.10 0.14 2.65 95.25 1.85 0.00 0.00 0.00 15 V H H 96.22 2.74 17.87 20.53 93.40 50.07 -70.64 -35.69 9.23 0.02 90.75 0.37 0.59 8.43 88.67 1.91 0.02 0.01 0.01 16 F H H 134.39 2.46 16.69 19.08 96.52 46.64 -86.57 -17.11 34.56 0.27 65.18 3.60 5.12 26.07 62.41 2.41 0.10 0.09 0.20 17 N C C 49.48 12.50 10.43 23.40 104.82 69.63 -98.72 68.74 79.31 1.89 18.80 44.96 8.61 25.16 16.53 2.77 0.00 0.81 1.15 18 R C T 142.85 5.72 13.52 20.57 97.73 128.90 -76.53 -23.47 92.27 1.30 6.43 28.43 14.81 49.71 3.52 2.27 0.00 0.61 0.64 19 R C T 176.80 1.69 15.99 17.51 98.22 47.44 -84.22 -13.46 93.93 0.60 5.47 12.21 37.25 45.21 2.28 2.42 0.00 0.30 0.32 20 N C C 67.32 6.38 14.27 22.38 116.96 60.94 -117.97 117.24 93.93 2.78 3.29 72.85 18.88 1.57 2.78 0.67 0.00 0.77 2.48 21 I H H 75.89 11.79 13.56 26.21 93.54 -156.60 -63.01 -37.28 3.53 0.01 96.46 0.56 0.55 2.18 96.26 0.44 0.00 0.00 0.00 22 I H H 99.38 4.64 18.32 23.11 91.98 53.51 -64.12 -41.21 1.46 0.00 98.54 0.14 0.10 1.05 98.34 0.37 0.00 0.00 0.00 23 L H H 69.45 5.31 19.28 25.51 91.76 48.51 -65.77 -40.33 0.33 0.00 99.67 0.04 0.02 0.21 99.44 0.30 0.00 0.00 0.00 24 A H H 14.22 16.65 15.51 32.69 91.42 51.89 -63.59 -42.64 0.13 0.00 99.87 0.02 0.01 0.07 99.80 0.10 0.00 0.00 0.00 25 F H H 65.01 13.41 19.61 33.07 91.81 50.39 -64.09 -41.76 0.18 0.00 99.82 0.01 0.01 0.13 99.79 0.07 0.00 0.00 0.00 26 I H H 87.75 4.25 23.67 27.30 91.70 49.45 -64.38 -41.77 0.36 0.00 99.64 0.02 0.01 0.28 99.65 0.04 0.00 0.00 0.00 27 C H H 32.24 9.63 20.76 31.67 91.63 50.17 -64.35 -41.95 0.32 0.00 99.68 0.03 0.01 0.21 99.71 0.03 0.00 0.00 0.00 28 L H H 22.79 18.57 19.23 37.48 91.75 49.87 -64.02 -42.10 0.12 0.00 99.88 0.01 0.00 0.07 99.90 0.01 0.00 0.00 0.00 29 E H H 66.07 11.85 21.16 33.01 91.70 51.35 -63.11 -41.76 0.09 0.00 99.91 0.01 0.00 0.05 99.92 0.01 0.00 0.00 0.00 30 T H H 70.98 3.95 24.25 27.88 91.79 49.28 -64.93 -41.74 0.08 0.00 99.92 0.01 0.00 0.05 99.93 0.02 0.00 0.00 0.00 31 M H H 54.93 11.75 21.29 33.24 91.89 49.41 -64.85 -41.89 0.07 0.00 99.93 0.00 0.00 0.04 99.93 0.02 0.00 0.00 0.00 32 L H H 29.05 18.46 18.92 36.84 92.04 50.22 -63.92 -41.78 0.13 0.00 99.87 0.00 0.00 0.09 99.88 0.02 0.00 0.00 0.00 33 L H H 74.87 7.64 22.77 30.61 91.73 50.15 -63.87 -40.93 0.22 0.00 99.78 0.01 0.00 0.14 99.82 0.03 0.00 0.00 0.00 34 G H H 29.68 4.77 22.90 27.92 91.62 51.06 -64.28 -42.10 0.48 0.00 99.52 0.04 0.01 0.29 99.62 0.04 0.00 0.00 0.00 35 I H H 38.29 14.31 20.51 34.83 91.99 49.37 -64.55 -41.71 0.59 0.00 99.41 0.05 0.03 0.35 99.52 0.04 0.00 0.00 0.00 36 N H H 34.66 16.27 18.86 34.89 91.96 51.84 -63.29 -41.52 0.45 0.00 99.54 0.05 0.02 0.26 99.61 0.06 0.00 0.00 0.00 37 L H H 85.84 3.96 23.54 27.27 91.65 50.50 -64.22 -41.63 0.28 0.00 99.72 0.03 0.01 0.17 99.72 0.07 0.00 0.00 0.00 38 I H H 71.45 6.39 22.13 28.73 91.95 49.41 -64.53 -42.16 0.29 0.00 99.71 0.02 0.01 0.22 99.62 0.13 0.00 0.00 0.00 39 L H H 27.55 17.42 17.46 34.79 91.79 49.77 -63.96 -42.02 0.42 0.00 99.58 0.02 0.02 0.33 99.40 0.23 0.00 0.00 0.00 40 L H H 64.40 10.96 19.19 30.44 91.80 50.38 -63.77 -41.30 1.16 0.00 98.83 0.06 0.05 0.95 98.47 0.46 0.00 0.00 0.00 41 R H H 133.63 2.05 22.41 23.06 91.94 49.25 -65.08 -41.09 3.80 0.01 96.20 0.20 0.21 3.22 95.38 0.98 0.01 0.00 0.00 42 N H H 52.86 7.63 17.89 26.76 92.45 49.06 -66.13 -39.51 7.79 0.02 92.19 0.67 0.79 6.12 89.53 2.84 0.02 0.01 0.02 43 S H H 16.56 14.72 11.95 27.61 91.96 53.31 -65.29 -38.43 12.00 0.05 87.95 1.63 1.19 8.57 80.14 8.40 0.03 0.02 0.03 44 V H H 92.74 4.01 15.42 20.46 93.18 51.63 -67.07 -37.46 16.65 0.05 83.30 1.50 1.46 13.04 75.04 8.86 0.04 0.02 0.03 45 L H H 123.67 1.38 15.55 16.35 93.96 48.16 -71.04 -34.19 25.19 0.10 74.71 2.11 2.94 20.00 68.42 6.31 0.09 0.04 0.08 46 F C T 112.26 4.79 12.25 18.54 99.35 39.35 -98.46 -0.94 66.56 0.45 32.99 9.37 17.52 39.44 29.40 3.68 0.03 0.15 0.40 47 D C T 121.22 1.99 14.52 17.58 94.60 -125.48 53.10 42.21 98.28 0.15 1.58 42.75 9.77 46.04 0.76 0.52 0.00 0.07 0.09 48 D C C 57.26 9.02 12.01 22.54 112.50 138.65 -111.70 111.67 96.67 0.54 2.79 86.58 7.63 2.41 2.07 0.61 0.00 0.16 0.52 49 I H H 107.44 5.29 16.54 22.96 94.10 -157.11 -65.97 -29.57 29.92 0.15 69.92 8.77 6.60 15.01 67.12 2.31 0.03 0.05 0.11 50 S H H 58.39 4.86 19.57 24.80 92.16 57.42 -65.00 -39.94 13.64 0.04 86.32 2.33 1.78 9.08 84.91 1.84 0.01 0.02 0.02 51 G H H 9.18 15.30 15.16 31.56 91.71 52.26 -64.13 -40.28 4.49 0.01 95.50 1.14 0.53 2.51 93.88 1.93 0.00 0.00 0.01 52 S H H 35.19 12.38 18.20 30.96 92.05 52.98 -64.28 -40.64 1.61 0.00 98.38 0.36 0.15 0.92 97.44 1.11 0.00 0.00 0.00 53 L H H 84.54 4.30 23.00 26.74 92.05 51.26 -64.28 -42.00 0.80 0.00 99.20 0.13 0.06 0.49 98.83 0.47 0.00 0.00 0.00 54 F H H 83.01 8.57 21.78 30.76 91.69 50.33 -64.47 -41.87 0.41 0.00 99.59 0.05 0.02 0.26 99.49 0.17 0.00 0.00 0.00 55 A H H 13.98 18.42 16.72 35.32 91.37 51.43 -63.03 -42.17 0.23 0.00 99.77 0.02 0.01 0.15 99.72 0.10 0.00 0.00 0.00 56 I H H 79.63 7.56 22.44 30.32 91.66 50.23 -64.11 -41.51 0.17 0.00 99.83 0.01 0.00 0.13 99.78 0.07 0.00 0.00 0.00 57 V H H 75.07 4.81 23.49 28.09 91.73 49.94 -64.28 -42.44 0.13 0.00 99.87 0.01 0.00 0.09 99.85 0.04 0.00 0.00 0.00 58 I H H 37.77 15.43 19.74 35.01 91.77 49.02 -64.77 -42.46 0.12 0.00 99.88 0.01 0.00 0.08 99.87 0.04 0.00 0.00 0.00 59 I H H 50.30 15.43 20.11 34.87 91.67 49.93 -63.57 -42.21 0.16 0.00 99.84 0.02 0.01 0.10 99.83 0.04 0.00 0.00 0.00 60 I H H 86.81 4.93 24.72 29.30 91.79 49.20 -64.33 -42.28 0.22 0.00 99.78 0.02 0.01 0.15 99.77 0.05 0.00 0.00 0.00 61 L H H 65.16 8.38 24.12 32.72 91.94 48.38 -65.02 -42.09 0.18 0.00 99.81 0.01 0.01 0.12 99.82 0.04 0.00 0.00 0.00 62 A H H 13.84 18.42 19.28 37.65 91.59 50.98 -63.53 -41.66 0.26 0.00 99.74 0.02 0.01 0.16 99.75 0.05 0.00 0.00 0.00 63 G H H 26.98 9.26 23.65 33.08 91.50 50.21 -63.76 -41.87 0.43 0.00 99.57 0.04 0.02 0.28 99.58 0.08 0.00 0.00 0.00 64 V H H 71.62 4.83 25.69 30.25 91.66 49.12 -64.15 -42.24 0.39 0.00 99.61 0.04 0.02 0.25 99.60 0.09 0.00 0.00 0.00 65 E H H 51.52 13.54 22.51 35.78 92.13 49.86 -64.47 -41.80 0.53 0.00 99.47 0.05 0.03 0.37 99.44 0.11 0.00 0.00 0.00 66 S H H 26.39 15.96 20.54 36.10 91.53 50.52 -63.68 -41.45 1.35 0.00 98.64 0.12 0.08 1.00 98.63 0.18 0.00 0.00 0.00 67 A H H 53.69 5.81 24.40 29.92 91.77 50.61 -64.52 -41.72 1.55 0.00 98.45 0.13 0.09 1.15 98.44 0.19 0.00 0.00 0.00 68 I H H 81.03 5.93 24.78 30.54 91.79 48.94 -64.79 -41.94 1.67 0.00 98.32 0.20 0.12 1.21 98.25 0.22 0.00 0.00 0.00 69 G H H 12.21 15.58 18.99 34.82 91.69 51.38 -63.40 -42.40 1.34 0.00 98.66 0.19 0.09 0.88 98.68 0.15 0.00 0.00 0.00 70 L H H 64.81 10.15 21.75 32.06 91.69 50.67 -63.39 -41.80 0.49 0.00 99.51 0.08 0.03 0.28 99.52 0.09 0.00 0.00 0.00 71 S H H 54.51 4.52 22.56 26.82 91.73 50.78 -63.93 -41.56 0.23 0.00 99.77 0.02 0.01 0.13 99.77 0.06 0.00 0.00 0.00 72 L H H 64.26 8.58 20.84 29.59 91.80 49.72 -64.83 -41.74 0.18 0.00 99.82 0.01 0.01 0.11 99.81 0.06 0.00 0.00 0.00 73 L H H 47.79 12.78 18.55 31.56 91.66 50.55 -63.84 -42.14 0.18 0.00 99.82 0.01 0.00 0.11 99.82 0.06 0.00 0.00 0.00 74 V H H 64.09 6.38 19.69 26.48 91.72 49.81 -63.90 -42.06 0.25 0.00 99.75 0.02 0.01 0.16 99.74 0.07 0.00 0.00 0.00 75 S H H 49.09 4.01 18.79 23.36 91.57 50.29 -63.98 -41.82 0.49 0.00 99.51 0.04 0.02 0.33 99.41 0.19 0.00 0.00 0.00 76 Y H H 81.13 7.74 16.30 25.07 92.03 49.43 -64.31 -41.90 1.00 0.00 99.00 0.08 0.06 0.76 98.75 0.35 0.00 0.00 0.00 77 Y H H 82.05 7.90 13.98 23.42 92.12 50.10 -64.61 -41.21 1.54 0.03 98.43 0.23 0.15 1.09 97.87 0.63 0.00 0.02 0.00 78 R H H 144.50 2.92 14.49 18.09 92.05 50.54 -65.17 -39.28 3.40 0.02 96.58 0.39 0.29 2.68 95.32 1.28 0.01 0.01 0.01 79 L H H 112.30 2.41 13.61 16.54 93.07 48.09 -70.16 -33.64 8.42 0.03 91.55 0.56 0.64 7.16 90.48 1.11 0.02 0.01 0.02 80 R H H 139.02 3.49 12.12 16.73 97.32 43.12 -90.48 -8.16 31.32 0.17 68.50 2.20 4.06 24.71 67.49 1.30 0.06 0.06 0.11 81 G C T 51.17 2.95 12.36 16.57 101.30 -113.32 74.72 12.44 93.49 0.66 5.85 31.10 13.74 49.30 3.62 1.63 0.00 0.32 0.29 82 V C C 83.50 5.44 10.79 17.89 107.46 117.48 -93.28 22.14 89.21 3.40 7.40 59.93 18.60 10.63 3.52 3.88 0.00 1.78 1.66 83 I C C 99.84 7.05 8.91 17.15 106.27 111.95 -89.93 36.32 87.98 4.82 7.20 45.41 25.97 17.27 2.86 3.97 0.01 2.63 1.88 84 N C C 118.61 2.27 10.71 14.49 109.01 83.65 -91.76 97.13 94.63 2.14 3.23 80.58 3.94 10.56 1.01 1.68 0.00 1.52 0.71 85 S C C 82.31 3.73 11.68 17.15 108.13 -141.87 -87.65 92.93 99.93 0.06 0.01 99.86 0.07 0.03 0.00 0.00 0.00 0.03 0.01