# 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 103.95 6.19 10.29 17.99 112.84 -148.53 -87.32 134.21 99.98 0.02 0.00 99.89 0.08 0.01 0.00 0.00 0.00 0.00 0.01 1 T C C 76.93 2.87 11.12 15.22 117.14 -134.83 -82.65 155.76 96.86 0.06 3.08 95.88 0.41 0.41 3.19 0.06 0.00 0.01 0.04 2 P H H 99.72 2.19 10.05 13.49 93.77 -108.60 -60.92 -36.53 12.09 0.02 87.88 4.45 1.55 5.21 87.78 0.99 0.00 0.01 0.01 3 E H H 128.94 1.65 11.17 13.44 92.84 53.70 -66.59 -37.46 5.37 0.01 94.61 1.51 0.67 2.79 94.09 0.92 0.00 0.00 0.01 4 V H H 79.49 2.62 11.34 15.19 92.78 50.97 -66.28 -40.41 1.88 0.01 98.11 0.71 0.24 0.82 97.45 0.77 0.00 0.01 0.00 5 A H H 58.01 2.37 12.57 15.80 92.18 50.93 -64.01 -41.28 1.01 0.01 98.98 0.38 0.11 0.43 98.75 0.33 0.00 0.00 0.00 6 V H H 81.64 1.98 13.55 15.81 91.92 50.19 -64.64 -41.35 0.56 0.00 99.44 0.17 0.06 0.25 99.41 0.12 0.00 0.00 0.00 7 D H H 80.02 2.44 13.82 16.87 92.02 50.35 -65.10 -40.53 0.48 0.00 99.51 0.14 0.04 0.23 99.51 0.08 0.00 0.00 0.00 8 L H H 93.69 2.47 13.84 16.89 92.16 50.38 -64.70 -41.29 0.34 0.00 99.66 0.07 0.02 0.19 99.67 0.06 0.00 0.00 0.00 9 F H H 125.79 1.78 14.85 16.40 92.17 49.48 -65.11 -41.05 0.25 0.00 99.75 0.05 0.02 0.13 99.76 0.04 0.00 0.00 0.00 10 R H H 134.23 1.88 15.16 16.83 92.21 50.06 -64.71 -40.97 0.21 0.00 99.79 0.03 0.01 0.11 99.81 0.03 0.00 0.00 0.00 11 E H H 103.20 2.42 14.78 17.64 92.02 49.86 -64.67 -40.45 0.18 0.00 99.82 0.02 0.01 0.10 99.84 0.02 0.00 0.00 0.00 12 A H H 54.45 3.22 13.86 17.95 91.74 51.37 -63.99 -41.14 0.15 0.00 99.85 0.02 0.01 0.08 99.87 0.02 0.00 0.00 0.00 13 L H H 100.30 1.77 15.47 16.90 91.92 50.13 -64.68 -40.96 0.12 0.00 99.88 0.01 0.00 0.07 99.89 0.02 0.00 0.00 0.00 14 W H H 149.59 1.87 15.55 17.06 92.01 49.77 -64.98 -41.18 0.12 0.00 99.88 0.01 0.00 0.07 99.90 0.02 0.00 0.00 0.00 15 L H H 85.99 3.15 14.66 18.59 91.93 49.55 -64.62 -41.21 0.12 0.00 99.88 0.01 0.00 0.07 99.89 0.02 0.00 0.00 0.00 16 T H H 71.24 3.40 14.70 18.71 91.85 50.32 -64.15 -41.55 0.14 0.00 99.86 0.01 0.00 0.08 99.88 0.02 0.00 0.00 0.00 17 T H H 80.95 1.85 16.15 17.48 91.81 49.72 -64.99 -41.14 0.19 0.00 99.81 0.02 0.01 0.12 99.82 0.04 0.00 0.00 0.00 18 V H H 85.99 2.15 16.15 18.04 91.94 48.90 -65.06 -41.49 0.34 0.00 99.66 0.02 0.01 0.23 99.66 0.08 0.00 0.00 0.00 19 L H H 80.77 4.34 14.90 19.97 92.16 49.32 -64.74 -41.08 1.36 0.00 98.64 0.06 0.05 1.09 98.61 0.20 0.00 0.00 0.00 20 V H H 76.99 3.44 15.38 19.58 92.02 50.07 -64.48 -40.57 2.70 0.00 97.30 0.15 0.12 2.14 97.15 0.44 0.00 0.00 0.00 21 A H H 60.85 2.04 16.26 17.96 91.61 51.50 -63.97 -41.10 2.48 0.00 97.52 0.21 0.14 1.86 94.85 2.93 0.00 0.00 0.00 22 I H H 94.87 2.61 15.93 18.58 91.90 49.48 -65.36 -40.78 5.39 0.01 94.60 0.20 0.19 5.00 89.92 4.68 0.01 0.00 0.00 23 L H H 81.30 5.27 14.47 20.56 92.50 49.04 -65.96 -40.29 13.29 0.01 86.70 0.36 0.48 12.82 82.93 3.39 0.01 0.00 0.01 24 V H H 84.21 2.72 16.00 18.95 92.52 49.13 -65.58 -41.15 9.88 0.02 90.10 0.64 0.87 8.06 89.46 0.93 0.02 0.01 0.01 25 V H H 87.35 1.66 17.33 17.89 91.85 49.64 -64.02 -42.50 3.89 0.01 96.10 0.98 0.51 2.15 94.39 1.96 0.00 0.01 0.00 26 P H H 63.17 3.97 15.23 20.14 91.88 49.71 -64.35 -40.97 2.17 0.01 97.82 0.41 0.18 1.36 95.48 2.56 0.00 0.00 0.00 27 S H H 52.70 4.85 14.68 20.69 92.14 51.04 -64.25 -40.44 1.15 0.00 98.85 0.21 0.11 0.69 95.88 3.11 0.00 0.00 0.00 28 L H H 103.12 1.78 16.84 17.91 92.06 50.14 -65.01 -41.11 1.22 0.00 98.77 0.20 0.11 0.80 97.63 1.25 0.00 0.00 0.00 29 L H H 98.87 1.69 16.99 17.74 92.30 48.74 -64.97 -41.45 1.76 0.01 98.24 0.27 0.15 1.20 97.92 0.45 0.00 0.00 0.00 30 C H H 60.69 3.97 14.87 19.87 91.81 50.33 -64.59 -41.24 1.38 0.00 98.62 0.22 0.12 0.87 98.56 0.22 0.00 0.00 0.00 31 G H H 34.00 3.84 14.77 19.79 91.85 51.73 -63.69 -41.15 0.96 0.00 99.04 0.19 0.07 0.53 99.04 0.17 0.00 0.00 0.00 32 L H H 101.97 1.63 16.65 17.36 92.08 49.77 -65.11 -40.92 0.53 0.00 99.47 0.09 0.04 0.30 99.42 0.14 0.00 0.00 0.00 33 L H H 94.45 1.92 16.38 17.81 92.28 49.77 -64.66 -41.60 0.48 0.00 99.52 0.09 0.04 0.27 99.49 0.12 0.00 0.00 0.00 34 V H H 72.70 3.65 14.65 19.26 92.03 49.84 -64.75 -41.51 0.49 0.00 99.51 0.09 0.04 0.27 99.49 0.10 0.00 0.00 0.00 35 A H H 58.03 2.85 14.96 18.47 92.23 51.20 -64.00 -40.76 0.66 0.00 99.33 0.13 0.05 0.38 99.30 0.12 0.00 0.00 0.00 36 M H H 115.84 1.42 16.20 16.59 92.12 49.54 -65.05 -40.77 0.89 0.00 99.10 0.14 0.07 0.56 99.03 0.19 0.00 0.00 0.00 37 F H H 121.54 2.07 15.48 17.46 92.22 49.03 -65.32 -40.61 1.27 0.01 98.73 0.24 0.12 0.77 98.53 0.32 0.00 0.00 0.00 38 Q H H 94.65 3.18 14.57 18.61 92.28 51.15 -64.81 -40.01 2.71 0.01 97.27 0.59 0.29 1.67 96.92 0.51 0.01 0.00 0.00 39 A H H 59.26 2.20 15.17 17.44 92.26 50.80 -64.32 -40.78 4.84 0.02 95.14 1.04 0.56 3.07 94.47 0.83 0.01 0.01 0.01 40 A H H 61.55 1.92 15.53 17.20 92.31 50.59 -65.29 -39.97 8.28 0.04 91.68 2.02 1.08 4.98 90.72 1.16 0.01 0.01 0.02 41 T H H 68.85 3.20 14.41 18.42 93.15 50.78 -66.98 -39.91 15.19 0.11 84.70 5.62 2.40 7.30 83.16 1.40 0.01 0.04 0.06 42 Q H H 105.32 2.32 14.86 17.46 92.48 51.74 -65.27 -39.97 17.08 0.18 82.74 7.79 2.80 6.76 80.70 1.77 0.01 0.08 0.08 43 I H H 102.56 1.70 15.16 16.36 92.36 49.90 -65.39 -41.34 14.85 0.14 85.01 6.48 2.66 6.10 82.45 2.16 0.01 0.06 0.06 44 N H H 90.79 2.09 14.76 16.98 92.39 49.79 -66.16 -39.92 14.38 0.09 85.53 6.54 2.14 5.90 82.86 2.47 0.00 0.04 0.05 45 E H H 104.94 2.87 14.23 17.73 92.52 51.52 -66.03 -38.88 13.46 0.07 86.47 4.92 2.02 6.67 82.29 4.01 0.01 0.03 0.04 46 Q H H 102.85 2.60 14.06 17.30 92.63 51.10 -66.29 -37.84 15.55 0.07 84.38 3.68 2.05 9.66 79.42 5.09 0.03 0.03 0.04 47 T H H 80.49 2.12 14.43 16.73 92.92 50.33 -67.09 -38.03 17.86 0.09 82.05 3.58 2.28 11.84 75.18 6.99 0.03 0.04 0.05 48 L H H 104.06 1.96 14.65 16.55 93.24 50.70 -67.49 -37.07 23.56 0.16 76.28 4.81 2.96 15.00 61.94 15.07 0.04 0.07 0.09 49 S H H 57.85 3.68 13.29 18.21 93.32 52.60 -70.23 -33.23 43.65 0.13 56.23 5.65 3.41 33.63 43.86 13.25 0.02 0.06 0.11 50 F H H 114.83 3.56 13.68 18.37 93.83 53.73 -68.59 -34.23 22.51 0.05 77.44 2.91 2.30 16.83 71.26 6.62 0.02 0.02 0.04 51 L H H 96.51 2.01 15.18 17.10 92.29 55.18 -63.36 -42.25 2.52 0.00 97.48 0.72 0.34 1.10 97.38 0.45 0.00 0.00 0.00 52 P H H 73.64 2.31 14.95 17.54 91.45 49.53 -64.58 -40.46 1.10 0.00 98.90 0.32 0.09 0.53 98.66 0.40 0.00 0.00 0.00 53 R H H 118.50 4.32 13.87 19.29 92.14 50.58 -65.41 -40.15 0.29 0.00 99.71 0.06 0.02 0.15 99.53 0.23 0.00 0.00 0.00 54 L H H 94.53 2.44 15.14 17.95 92.02 50.11 -64.81 -41.14 0.12 0.00 99.88 0.02 0.01 0.06 99.85 0.06 0.00 0.00 0.00 55 L H H 101.45 1.38 16.39 16.50 91.98 49.61 -64.62 -41.48 0.09 0.00 99.91 0.01 0.00 0.05 99.90 0.03 0.00 0.00 0.00 56 V H H 74.86 3.08 14.73 18.58 91.99 49.17 -64.79 -41.87 0.08 0.00 99.92 0.01 0.00 0.05 99.92 0.02 0.00 0.00 0.00 57 M H H 85.22 4.80 13.82 19.93 91.88 49.94 -64.76 -41.14 0.09 0.00 99.91 0.00 0.00 0.06 99.92 0.02 0.00 0.00 0.00 58 L H H 98.29 1.73 15.95 17.13 91.77 49.64 -64.67 -41.38 0.15 0.00 99.85 0.01 0.00 0.10 99.86 0.03 0.00 0.00 0.00 59 V H H 88.16 1.55 16.17 16.77 92.12 49.01 -65.04 -41.43 0.33 0.00 99.67 0.02 0.01 0.23 99.69 0.05 0.00 0.00 0.00 60 T H H 60.01 4.49 13.40 19.42 92.15 49.83 -65.06 -40.97 0.69 0.00 99.31 0.05 0.03 0.49 99.30 0.14 0.00 0.00 0.00 61 L H H 90.48 3.78 13.47 18.38 92.02 50.13 -65.20 -40.00 0.68 0.00 99.32 0.04 0.03 0.54 98.87 0.53 0.00 0.00 0.00 62 I H H 116.48 1.22 15.21 15.37 93.03 47.52 -68.15 -39.41 1.56 0.00 98.44 0.04 0.05 1.47 97.42 1.02 0.00 0.00 0.00 63 V H H 97.08 1.63 14.88 16.05 95.33 42.92 -73.11 -37.64 7.44 0.00 92.55 0.11 0.19 7.48 91.22 0.99 0.00 0.00 0.00 64 I H H 83.69 4.47 12.86 18.76 95.95 42.03 -83.32 -26.09 12.40 0.01 87.60 0.39 0.83 10.97 87.04 0.75 0.01 0.00 0.01 65 G H H 31.74 4.30 12.70 18.97 92.42 72.34 -59.87 -43.28 8.29 0.01 91.69 1.83 1.03 4.83 88.86 3.43 0.00 0.00 0.01 66 P H H 79.89 2.03 15.30 17.25 92.11 50.53 -65.19 -39.36 4.55 0.01 95.44 0.76 0.34 3.09 91.83 3.97 0.00 0.00 0.00 67 W H H 143.08 2.28 14.99 17.42 92.60 50.75 -65.29 -40.54 1.43 0.00 98.57 0.22 0.10 0.95 94.71 4.02 0.00 0.00 0.00 68 L H H 86.17 3.10 14.29 18.30 92.36 50.08 -65.01 -41.03 1.20 0.00 98.79 0.20 0.09 0.79 97.64 1.27 0.00 0.00 0.00 69 L H H 92.12 2.10 14.65 16.93 91.79 50.34 -64.31 -40.70 0.86 0.00 99.14 0.14 0.06 0.54 98.91 0.35 0.00 0.00 0.00 70 K H H 116.79 2.06 14.84 16.98 92.14 50.69 -64.98 -40.61 0.51 0.00 99.49 0.08 0.03 0.30 99.44 0.15 0.00 0.00 0.00 71 I H H 89.91 2.59 14.44 17.62 92.09 50.12 -64.72 -41.57 0.46 0.00 99.54 0.06 0.02 0.29 99.48 0.15 0.00 0.00 0.00 72 F H H 120.15 1.79 15.00 16.54 91.99 49.44 -64.65 -41.18 0.37 0.00 99.63 0.05 0.02 0.22 99.59 0.12 0.00 0.00 0.00 73 M H H 99.28 2.12 14.36 16.69 91.90 50.15 -64.47 -41.17 0.32 0.00 99.68 0.04 0.01 0.18 99.67 0.09 0.00 0.00 0.00 74 E H H 105.48 2.30 14.21 16.95 91.97 50.55 -64.64 -40.78 0.45 0.00 99.55 0.06 0.02 0.28 99.54 0.10 0.00 0.00 0.00 75 Y H H 134.63 1.80 14.52 16.25 92.20 49.50 -65.01 -40.82 0.61 0.00 99.39 0.08 0.03 0.39 99.36 0.14 0.00 0.00 0.00 76 M H H 102.89 1.78 14.51 16.12 91.94 49.86 -64.88 -40.97 0.78 0.00 99.22 0.12 0.05 0.48 99.19 0.16 0.00 0.00 0.00 77 L H H 89.40 2.36 13.75 16.68 92.02 50.30 -64.74 -40.78 1.21 0.00 98.79 0.16 0.08 0.79 98.69 0.27 0.00 0.00 0.00 78 S H H 61.33 2.36 13.47 16.48 91.98 50.60 -65.08 -40.09 2.90 0.00 97.09 0.28 0.18 2.15 96.67 0.71 0.00 0.00 0.00 79 L H H 101.76 1.73 13.46 15.28 92.19 50.25 -65.63 -40.26 3.86 0.01 96.14 0.32 0.22 2.96 94.69 1.80 0.01 0.00 0.00 80 Y H H 147.31 1.65 13.37 15.00 92.79 48.57 -67.40 -37.75 6.17 0.01 93.82 0.57 0.44 4.84 90.02 4.11 0.01 0.01 0.01 81 T H H 84.47 2.21 12.69 15.53 93.98 48.78 -73.41 -33.15 25.53 0.03 74.44 1.06 1.29 22.74 70.91 3.94 0.02 0.01 0.03 82 S H H 63.47 2.80 11.92 15.85 94.76 53.09 -75.64 -27.35 38.94 0.05 61.02 2.97 2.71 32.19 57.22 4.84 0.02 0.02 0.04 83 I H H 96.59 2.57 11.13 15.05 93.59 63.21 -65.47 -41.40 14.64 0.08 85.28 4.35 2.70 6.93 71.21 14.71 0.01 0.03 0.05 84 P H H 85.42 2.12 11.07 14.14 93.11 52.86 -65.68 -36.00 9.97 0.07 89.96 2.78 0.99 5.21 71.82 19.14 0.01 0.04 0.03 85 T H H 101.26 1.43 10.20 12.29 94.52 52.69 -70.14 -31.84 9.22 0.09 90.69 1.93 1.00 5.26 70.81 20.91 0.01 0.05 0.03 86 L H H 127.35 1.40 9.15 11.37 96.86 53.75 -74.68 -25.22 19.85 0.36 79.78 5.61 3.17 11.15 68.15 11.48 0.07 0.19 0.17 87 I C H 129.44 1.69 8.49 11.32 100.89 53.82 -86.50 -6.19 49.62 1.16 49.22 29.34 2.62 18.40 45.53 2.89 0.01 0.41 0.80 88 G C C 51.97 2.61 11.93 15.85 110.25 -120.47 72.24 43.67 99.98 0.01 0.01 99.90 0.05 0.04 0.00 0.00 0.00 0.00 0.00