# 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 79.39 10.71 12.95 24.27 109.62 -149.89 -90.16 108.85 99.79 0.16 0.05 99.80 0.05 0.04 0.02 0.00 0.00 0.06 0.03 1 F C C 134.89 3.01 13.49 17.36 99.40 73.53 -73.32 -31.53 58.18 7.74 34.08 52.81 1.27 3.80 33.47 1.17 0.00 2.25 5.21 2 I H H 108.83 2.54 13.56 16.63 93.98 60.29 -66.65 -39.03 13.64 0.23 86.13 5.54 2.00 6.36 83.62 2.25 0.02 0.13 0.09 3 G H H 24.99 8.97 11.94 22.28 92.91 52.50 -65.46 -39.96 9.23 0.11 90.66 3.24 1.11 4.89 88.31 2.34 0.01 0.06 0.04 4 T H H 68.07 5.15 14.71 20.95 92.94 51.29 -65.88 -39.59 3.72 0.04 96.24 1.39 0.46 1.82 94.11 2.18 0.00 0.03 0.01 5 I H H 97.34 2.30 17.38 19.10 92.43 51.22 -65.18 -41.12 0.97 0.01 99.02 0.30 0.11 0.47 98.65 0.46 0.00 0.00 0.00 6 I H H 67.80 7.27 15.98 24.50 92.12 50.45 -64.97 -41.71 0.41 0.00 99.58 0.08 0.03 0.23 99.46 0.20 0.00 0.00 0.00 7 L H H 52.78 11.77 15.04 27.39 92.18 50.19 -64.49 -41.56 0.33 0.00 99.67 0.04 0.02 0.21 99.59 0.14 0.00 0.00 0.00 8 V H H 82.94 2.89 19.85 22.31 91.96 49.87 -64.39 -41.71 0.27 0.00 99.73 0.02 0.01 0.18 99.70 0.08 0.00 0.00 0.00 9 L H H 85.27 3.41 19.99 23.09 91.87 49.66 -64.36 -42.08 0.19 0.00 99.81 0.01 0.01 0.13 99.78 0.07 0.00 0.00 0.00 10 S H H 21.09 14.39 14.85 30.13 91.96 51.12 -63.88 -41.62 0.28 0.00 99.72 0.02 0.01 0.21 99.63 0.13 0.00 0.00 0.00 11 F H H 93.85 7.24 19.07 26.92 91.88 50.16 -64.33 -41.07 0.35 0.00 99.65 0.02 0.01 0.28 99.47 0.22 0.00 0.00 0.00 12 L H H 92.32 2.20 21.08 21.84 91.74 49.95 -64.25 -41.35 0.57 0.00 99.43 0.03 0.03 0.46 98.99 0.49 0.00 0.00 0.00 13 G H H 16.49 9.67 15.19 26.83 91.73 51.60 -64.18 -40.79 1.59 0.00 98.41 0.08 0.08 1.38 97.13 1.32 0.00 0.00 0.00 14 F H H 64.90 12.74 13.97 27.18 92.70 50.35 -66.47 -38.52 3.56 0.01 96.43 0.13 0.17 3.36 94.49 1.84 0.01 0.00 0.00 15 V H H 96.65 2.87 17.29 20.24 93.74 49.67 -71.68 -35.69 10.34 0.02 89.64 0.42 0.70 9.44 87.59 1.80 0.03 0.01 0.01 16 F H H 139.45 2.02 16.38 18.09 97.12 45.03 -87.53 -17.20 37.44 0.35 62.21 3.91 6.15 27.59 59.50 2.36 0.12 0.11 0.25 17 N C C 55.64 11.39 10.61 22.69 106.48 66.65 -101.24 89.81 81.52 1.78 16.70 46.22 8.83 25.82 14.78 2.52 0.00 0.80 1.02 18 R C T 140.45 6.05 13.05 20.48 99.48 136.77 -77.14 -18.45 92.38 1.47 6.15 35.17 14.76 43.17 3.30 2.19 0.00 0.71 0.69 19 R C T 174.70 1.88 15.82 17.76 98.24 52.07 -83.13 -15.26 93.82 0.79 5.39 16.46 38.30 39.77 2.25 2.44 0.00 0.39 0.38 20 N C C 67.10 6.30 14.25 22.28 116.04 63.49 -116.64 114.53 94.08 2.73 3.18 73.88 17.91 1.66 2.64 0.70 0.00 0.78 2.43 21 I H H 77.44 11.37 13.51 25.80 93.69 -156.17 -63.41 -37.35 4.05 0.01 95.94 0.73 0.77 2.33 95.75 0.40 0.00 0.00 0.01 22 I H H 100.29 4.40 18.16 22.72 91.92 53.10 -64.10 -41.37 1.51 0.00 98.49 0.16 0.12 1.05 98.34 0.33 0.00 0.00 0.00 23 L H H 70.84 5.07 19.03 24.99 91.75 48.54 -65.78 -40.47 0.33 0.00 99.67 0.04 0.02 0.20 99.49 0.25 0.00 0.00 0.00 24 A H H 14.74 16.32 15.28 32.17 91.65 51.74 -63.74 -42.57 0.12 0.00 99.88 0.02 0.00 0.07 99.82 0.09 0.00 0.00 0.00 25 F H H 67.30 12.99 19.39 32.45 91.82 50.36 -63.94 -41.77 0.13 0.00 99.87 0.01 0.00 0.08 99.86 0.05 0.00 0.00 0.00 26 I H H 88.86 4.08 23.31 26.75 91.70 49.48 -64.61 -41.77 0.18 0.00 99.82 0.01 0.00 0.13 99.82 0.03 0.00 0.00 0.00 27 C H H 34.07 9.04 20.50 30.88 91.63 50.12 -64.29 -42.00 0.28 0.00 99.72 0.02 0.01 0.18 99.75 0.03 0.00 0.00 0.00 28 L H H 24.12 18.08 18.94 36.78 91.50 50.05 -64.12 -42.02 0.11 0.00 99.89 0.01 0.00 0.06 99.91 0.02 0.00 0.00 0.00 29 E H H 66.15 11.73 20.78 32.58 91.65 51.40 -63.03 -41.77 0.08 0.00 99.92 0.01 0.00 0.05 99.93 0.01 0.00 0.00 0.00 30 T H H 72.46 3.63 24.02 27.16 91.70 49.32 -64.81 -41.79 0.07 0.00 99.93 0.01 0.00 0.04 99.93 0.02 0.00 0.00 0.00 31 M H H 58.89 10.95 21.25 32.53 92.03 49.49 -64.90 -41.69 0.06 0.00 99.94 0.00 0.00 0.03 99.95 0.01 0.00 0.00 0.00 32 L H H 27.49 18.64 18.50 36.71 91.98 50.31 -63.94 -41.69 0.10 0.00 99.90 0.01 0.00 0.07 99.90 0.02 0.00 0.00 0.00 33 L H H 74.88 7.71 22.50 30.36 91.71 50.04 -63.76 -40.85 0.18 0.00 99.82 0.01 0.00 0.12 99.84 0.03 0.00 0.00 0.00 34 G H H 31.12 4.22 22.97 27.23 91.66 51.05 -64.12 -42.09 0.38 0.00 99.62 0.03 0.01 0.23 99.69 0.04 0.00 0.00 0.00 35 I H H 37.14 14.28 20.27 34.66 92.01 49.64 -64.40 -41.73 0.38 0.00 99.62 0.03 0.01 0.22 99.69 0.04 0.00 0.00 0.00 36 N H H 33.66 16.45 18.60 34.86 91.87 51.80 -63.25 -41.52 0.32 0.00 99.68 0.03 0.01 0.19 99.71 0.05 0.00 0.00 0.00 37 L H H 87.23 3.73 23.51 26.85 91.61 50.36 -63.94 -41.66 0.23 0.00 99.77 0.02 0.01 0.15 99.76 0.07 0.00 0.00 0.00 38 I H H 72.07 6.11 22.10 28.44 91.96 49.43 -64.51 -42.19 0.30 0.00 99.70 0.02 0.01 0.24 99.60 0.14 0.00 0.00 0.00 39 L H H 25.75 17.64 17.22 34.81 91.68 49.87 -64.03 -42.07 0.48 0.00 99.52 0.02 0.02 0.39 99.34 0.23 0.00 0.00 0.00 40 L H H 65.16 10.68 19.15 30.16 91.63 50.47 -63.71 -41.43 1.24 0.00 98.76 0.07 0.06 1.01 98.35 0.51 0.00 0.00 0.00 41 R H H 134.35 1.96 22.27 22.70 91.87 49.37 -64.95 -41.10 3.56 0.00 96.43 0.20 0.20 2.98 95.45 1.15 0.00 0.00 0.00 42 N H H 52.31 7.74 17.56 26.62 92.32 49.24 -66.36 -39.08 7.18 0.02 92.80 0.63 0.68 5.62 89.96 3.07 0.02 0.01 0.01 43 S H H 18.32 14.70 11.80 27.32 91.95 53.37 -65.57 -37.70 12.44 0.05 87.51 1.66 1.22 8.99 79.93 8.12 0.03 0.02 0.03 44 V H H 94.96 3.75 15.48 20.17 93.26 51.53 -68.17 -36.64 19.38 0.06 80.55 1.66 1.74 15.43 72.92 8.14 0.05 0.03 0.04 45 L H H 123.96 1.33 15.43 16.10 94.98 47.45 -74.15 -33.85 29.40 0.14 70.46 2.76 3.84 22.90 64.72 5.51 0.10 0.06 0.11 46 F C T 110.12 5.17 11.86 18.55 101.30 38.58 -100.74 1.72 67.15 0.65 32.20 14.82 21.01 31.87 28.25 3.30 0.03 0.20 0.53 47 D C C 121.11 2.01 14.44 17.51 95.60 -126.51 52.43 42.72 97.67 0.26 2.07 51.58 12.33 34.08 1.02 0.72 0.00 0.12 0.15 48 D C C 57.88 9.13 11.81 22.42 112.93 140.68 -111.86 113.78 95.78 0.64 3.59 82.58 9.46 3.68 2.63 0.88 0.00 0.22 0.57 49 I H H 109.87 4.80 16.42 22.39 94.23 -156.95 -66.63 -29.00 32.08 0.21 67.71 10.69 7.48 14.68 64.53 2.39 0.03 0.07 0.13 50 S H H 58.12 4.81 19.24 24.57 92.18 58.99 -64.65 -39.52 15.13 0.05 84.82 2.87 2.19 9.79 83.19 1.89 0.02 0.02 0.03 51 G H H 8.85 15.72 14.83 31.51 91.66 52.19 -64.03 -40.05 5.67 0.02 94.30 1.64 0.74 3.06 92.64 1.90 0.00 0.01 0.01 52 S H H 38.18 11.57 18.31 30.38 92.11 53.07 -64.39 -40.56 1.78 0.00 98.22 0.47 0.19 0.96 97.51 0.86 0.00 0.00 0.00 53 L H H 86.01 3.89 22.92 26.17 92.02 51.08 -64.49 -41.84 0.72 0.00 99.28 0.13 0.06 0.43 99.02 0.36 0.00 0.00 0.00 54 F H H 78.84 9.22 21.30 31.02 91.63 50.12 -64.68 -41.86 0.35 0.00 99.65 0.05 0.02 0.21 99.58 0.14 0.00 0.00 0.00 55 A H H 14.23 18.36 16.66 35.13 91.42 51.58 -63.14 -41.96 0.19 0.00 99.81 0.02 0.01 0.12 99.78 0.08 0.00 0.00 0.00 56 I H H 82.85 6.47 22.67 29.42 91.77 50.22 -64.45 -41.67 0.14 0.00 99.86 0.01 0.00 0.09 99.84 0.05 0.00 0.00 0.00 57 V H H 73.79 4.84 23.40 28.14 91.69 49.50 -64.30 -42.51 0.10 0.00 99.90 0.01 0.00 0.07 99.89 0.03 0.00 0.00 0.00 58 I H H 33.23 16.38 19.27 35.50 91.81 49.36 -64.55 -42.39 0.10 0.00 99.90 0.01 0.00 0.06 99.90 0.03 0.00 0.00 0.00 59 I H H 53.73 14.77 20.19 34.38 91.69 50.02 -63.49 -42.05 0.13 0.00 99.87 0.01 0.01 0.09 99.86 0.03 0.00 0.00 0.00 60 I H H 89.48 4.21 24.75 28.42 91.80 48.85 -64.61 -42.28 0.25 0.00 99.75 0.02 0.01 0.17 99.75 0.05 0.00 0.00 0.00 61 L H H 62.42 8.95 23.60 32.80 91.95 48.39 -65.18 -42.13 0.26 0.00 99.74 0.02 0.01 0.17 99.75 0.04 0.00 0.00 0.00 62 A H H 13.08 18.77 18.88 37.58 91.58 50.88 -63.41 -41.69 0.35 0.00 99.65 0.03 0.01 0.23 99.66 0.06 0.00 0.00 0.00 63 G H H 28.67 8.24 23.59 32.12 91.52 50.39 -63.59 -41.90 0.56 0.00 99.44 0.06 0.03 0.37 99.44 0.10 0.00 0.00 0.00 64 V H H 72.52 4.34 25.49 29.55 91.76 49.01 -64.26 -42.28 0.51 0.00 99.49 0.06 0.03 0.33 99.47 0.11 0.00 0.00 0.00 65 E H H 48.25 14.19 21.90 35.80 91.94 49.82 -64.52 -41.58 0.64 0.00 99.36 0.07 0.04 0.45 99.31 0.14 0.00 0.00 0.00 66 S H H 27.06 15.90 20.29 35.75 91.69 50.50 -63.59 -41.37 1.59 0.00 98.41 0.14 0.10 1.17 98.38 0.20 0.00 0.00 0.00 67 A H H 56.07 4.87 24.51 28.98 91.82 50.27 -64.53 -41.78 1.63 0.00 98.37 0.14 0.10 1.19 98.37 0.18 0.00 0.00 0.00 68 I H H 81.33 5.62 24.63 30.08 91.77 48.74 -64.77 -42.07 1.39 0.00 98.61 0.18 0.11 0.95 98.59 0.17 0.00 0.00 0.00 69 G H H 11.20 16.38 18.33 35.06 91.94 51.34 -63.36 -42.37 0.91 0.00 99.09 0.14 0.06 0.56 99.13 0.11 0.00 0.00 0.00 70 L H H 65.95 10.11 21.64 31.96 91.56 50.76 -63.49 -41.70 0.28 0.00 99.72 0.04 0.01 0.16 99.72 0.06 0.00 0.00 0.00 71 S H H 55.98 3.76 22.83 26.16 91.55 50.75 -63.91 -41.88 0.15 0.00 99.85 0.02 0.00 0.10 99.84 0.05 0.00 0.00 0.00 72 L H H 60.42 9.14 20.56 30.02 91.82 49.64 -64.87 -41.45 0.15 0.00 99.85 0.01 0.00 0.09 99.85 0.05 0.00 0.00 0.00 73 L H H 44.21 13.64 18.06 31.94 91.77 50.74 -63.66 -42.03 0.17 0.00 99.83 0.01 0.01 0.10 99.84 0.05 0.00 0.00 0.00 74 V H H 67.28 5.58 19.95 25.82 91.68 49.67 -63.83 -41.93 0.25 0.00 99.75 0.02 0.01 0.16 99.75 0.06 0.00 0.00 0.00 75 S H H 49.42 3.69 18.75 22.87 91.50 50.56 -63.96 -41.96 0.52 0.00 99.48 0.04 0.02 0.35 99.43 0.15 0.00 0.00 0.00 76 Y H H 71.70 8.66 15.23 25.21 91.99 49.57 -64.54 -41.56 1.04 0.01 98.95 0.09 0.06 0.77 98.78 0.29 0.00 0.00 0.00 77 Y H H 87.38 8.06 13.31 22.80 92.30 50.36 -64.90 -40.70 1.56 0.05 98.38 0.26 0.15 1.06 97.98 0.50 0.00 0.04 0.01 78 R H H 157.15 2.04 14.33 16.68 92.78 50.03 -66.91 -37.94 3.32 0.02 96.66 0.33 0.26 2.66 95.91 0.80 0.01 0.01 0.01 79 L H H 117.45 2.04 13.16 15.44 96.57 45.17 -78.99 -33.90 7.49 0.03 92.48 0.47 0.61 6.32 91.82 0.74 0.02 0.01 0.01 80 R H H 146.16 3.14 11.64 15.82 100.67 35.47 -98.42 -7.81 19.94 0.15 79.91 2.41 4.13 13.81 78.72 0.74 0.05 0.05 0.10 81 G C C 52.24 2.78 11.89 16.04 103.42 -124.18 77.05 10.06 93.20 0.93 5.86 49.00 22.75 21.73 3.21 2.42 0.00 0.48 0.41 82 V C C 94.40 3.90 11.76 17.37 119.36 63.56 -110.44 136.10 88.11 4.80 7.09 65.73 16.00 6.26 4.07 3.14 0.00 2.68 2.12 83 I C C 95.47 7.97 9.35 18.56 113.91 -161.85 -101.77 122.61 82.65 6.76 10.59 61.47 13.81 7.16 5.86 5.01 0.01 4.15 2.53 84 N C C 102.08 3.65 11.60 16.94 115.66 -163.05 -98.77 131.98 81.58 5.13 13.30 63.42 10.09 8.15 5.54 7.72 0.00 3.71 1.36 85 S C C 78.25 4.74 9.07 15.49 103.11 -154.44 -84.60 5.82 70.33 3.45 26.22 42.15 12.84 15.60 5.74 20.47 0.01 2.12 1.08 86 Y C C 171.81 2.21 9.32 13.12 106.80 102.57 -87.51 73.31 71.30 2.97 25.74 27.98 16.48 27.55 4.66 20.52 0.01 1.80 1.00 87 G C C 58.24 2.05 10.10 13.52 103.58 -11.42 -37.62 18.74 80.34 1.67 17.99 54.36 4.92 21.93 3.23 13.90 0.00 1.08 0.58 88 I C C 103.22 6.38 9.54 17.37 107.05 120.38 -89.50 73.81 99.91 0.06 0.03 99.83 0.08 0.04 0.01 0.00 0.00 0.03 0.01