# 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 86.57 11.70 13.07 24.95 114.50 -149.38 -89.07 133.55 99.91 0.07 0.02 99.82 0.11 0.03 0.01 0.00 0.00 0.02 0.01 1 N C C 81.35 7.25 12.66 21.21 110.42 -131.88 -85.60 121.20 93.17 0.40 6.43 90.83 0.84 1.67 5.85 0.43 0.00 0.14 0.24 2 H H H 124.59 4.57 13.08 19.10 95.56 -142.51 -67.65 -27.04 46.79 0.50 52.71 21.52 5.73 19.85 47.48 4.90 0.01 0.22 0.29 3 S H H 60.13 4.83 15.91 21.60 95.53 59.95 -70.68 -30.27 38.65 0.50 60.86 14.85 5.83 18.64 55.10 5.05 0.02 0.23 0.27 4 C H H 25.65 15.46 13.65 29.25 93.98 59.86 -66.77 -36.62 21.10 0.50 78.40 12.99 3.75 5.73 72.35 4.72 0.01 0.25 0.20 5 Q H H 69.52 11.83 16.65 28.74 92.87 55.79 -64.26 -39.72 4.37 0.11 95.52 2.45 0.69 1.53 93.69 1.55 0.00 0.06 0.03 6 K H H 121.49 2.81 21.13 23.49 92.26 52.27 -65.09 -40.27 1.85 0.07 98.08 0.84 0.26 0.84 96.93 1.07 0.00 0.05 0.01 7 V H H 44.53 11.27 19.28 31.17 92.08 50.18 -65.00 -42.41 1.61 0.06 98.33 0.55 0.19 0.86 97.40 0.95 0.00 0.04 0.01 8 F H H 24.94 20.28 17.73 37.25 92.03 49.59 -64.67 -41.96 1.76 0.04 98.20 0.45 0.19 1.05 97.49 0.78 0.01 0.02 0.01 9 E H H 92.24 8.34 21.64 30.35 91.77 51.82 -63.43 -40.75 2.29 0.03 97.67 0.48 0.22 1.49 97.04 0.74 0.01 0.02 0.01 10 G H H 31.88 5.17 22.51 27.76 92.16 50.51 -64.95 -40.89 4.67 0.06 95.27 0.76 0.41 3.36 94.34 1.06 0.02 0.04 0.02 11 F H H 35.53 17.01 19.90 36.57 92.39 49.25 -65.70 -41.90 3.99 0.14 95.87 1.00 0.46 2.54 94.30 1.54 0.03 0.10 0.03 12 V H H 23.55 18.25 18.86 36.59 92.29 50.36 -64.84 -40.70 4.49 0.43 95.08 1.38 0.58 2.68 92.28 2.62 0.03 0.38 0.05 13 S H H 56.46 4.97 22.65 27.65 92.01 53.64 -65.15 -36.99 11.67 0.84 87.49 2.20 1.16 8.26 83.27 4.09 0.09 0.81 0.13 14 A H H 39.26 9.14 19.55 29.52 92.75 54.45 -69.41 -32.25 22.24 2.16 75.60 3.91 2.46 15.79 70.37 4.81 0.22 2.06 0.39 15 L H H 26.70 19.23 15.46 33.82 96.82 52.90 -76.03 -27.65 30.10 11.56 58.34 12.03 5.64 14.08 52.37 4.23 0.41 9.07 2.17 16 Y C H 105.97 10.78 16.97 27.82 100.30 54.45 -86.70 -15.28 44.73 18.41 36.86 22.39 8.91 14.56 33.38 3.62 0.37 12.64 4.13 17 D C C 90.95 4.47 15.79 21.17 105.42 76.18 -81.99 68.80 68.60 10.84 20.56 34.35 15.46 18.68 18.09 3.46 0.11 7.38 2.48 18 T C T 83.46 6.57 13.97 21.54 100.29 16.20 -84.94 -4.17 83.03 1.56 15.41 16.18 19.71 47.26 10.68 4.58 0.02 0.88 0.69 19 S C T 67.45 6.62 15.89 23.27 100.12 55.31 -78.66 -1.98 84.03 2.66 13.30 18.88 20.94 45.00 7.68 4.92 0.02 1.76 0.81 20 Y C C 78.06 13.83 13.44 27.32 115.92 89.41 -103.56 124.80 63.13 23.67 13.20 32.85 17.65 14.16 7.39 5.66 0.24 18.42 3.61 21 F C E 92.33 9.29 18.51 28.55 122.16 -168.41 -112.06 138.10 47.99 41.21 10.79 33.50 8.54 6.08 7.06 4.45 0.13 34.54 5.71 22 F C E 50.25 17.85 13.67 30.87 114.22 -149.13 -98.76 124.05 47.28 39.12 13.60 32.08 8.67 7.31 7.85 6.03 0.12 33.39 4.56 23 R C C 128.76 6.64 17.50 25.00 110.87 -168.96 -97.13 101.49 61.81 27.06 11.13 30.57 17.61 16.00 4.66 5.72 0.16 22.32 2.96 24 N C C 99.63 5.71 16.62 23.26 104.23 5.88 -89.46 70.22 76.47 16.40 7.12 41.77 20.90 14.95 2.18 4.51 0.02 13.35 2.32 25 F C C 77.47 13.40 11.47 24.95 108.50 158.24 -93.96 89.82 81.46 13.15 5.39 51.99 18.87 10.90 2.46 2.86 0.01 9.37 3.54 26 G C C 33.02 6.67 16.01 23.60 127.00 -117.34 108.09 -174.30 85.42 8.32 6.26 41.39 32.41 12.31 3.35 2.70 0.01 5.43 2.41 27 P C C 83.89 5.41 16.46 22.72 105.46 -27.91 -71.26 109.34 78.14 3.87 17.98 31.10 26.94 20.76 12.26 5.32 0.03 2.23 1.36 28 F C C 96.58 12.68 13.38 25.80 100.97 -126.70 -77.44 -9.93 61.44 6.85 31.71 34.12 15.74 12.35 25.90 5.63 0.10 3.98 2.18 29 K H H 110.00 6.37 18.75 25.69 99.58 93.54 -73.06 -34.73 43.71 5.64 50.64 30.57 8.00 6.41 45.60 4.24 0.03 3.91 1.24 30 A H H 36.93 11.78 18.23 30.29 95.28 51.88 -68.18 -36.99 34.30 5.83 59.87 23.21 5.18 7.04 54.86 4.02 0.04 4.61 1.05 31 T H H 30.89 17.36 18.22 34.56 94.79 55.05 -67.42 -38.50 25.98 5.82 68.21 16.96 4.28 6.18 62.75 3.97 0.05 4.88 0.93 32 I H H 60.34 11.67 20.75 32.24 93.10 53.45 -65.22 -39.95 16.16 4.07 79.78 10.29 2.70 4.38 75.12 3.22 0.04 3.71 0.54 33 H H H 83.21 8.17 23.82 32.00 92.88 51.33 -66.38 -40.34 13.37 3.39 83.25 8.45 1.93 3.80 79.68 2.51 0.03 3.19 0.41 34 Y H H 34.81 18.56 21.45 39.13 92.79 50.79 -65.49 -41.80 6.29 1.33 92.38 3.55 0.92 2.22 90.37 1.54 0.02 1.21 0.18 35 A H H 13.04 19.43 20.95 39.86 92.24 51.48 -64.02 -41.97 2.97 0.28 96.75 1.38 0.42 1.29 95.89 0.75 0.01 0.23 0.04 36 T H H 61.64 6.86 26.03 33.15 91.94 50.18 -64.41 -41.83 2.57 0.24 97.19 0.97 0.32 1.33 96.61 0.52 0.01 0.19 0.04 37 Y H H 60.27 12.19 24.46 36.74 92.00 49.41 -64.58 -42.17 1.19 0.04 98.77 0.32 0.14 0.69 98.58 0.24 0.01 0.02 0.01 38 A H H 4.69 23.26 20.03 43.08 91.64 50.74 -63.71 -42.48 0.47 0.00 99.53 0.10 0.04 0.28 99.47 0.10 0.00 0.00 0.00 39 N H H 48.79 13.19 23.29 36.06 91.68 51.14 -63.39 -41.80 0.47 0.01 99.52 0.08 0.03 0.32 99.45 0.11 0.00 0.00 0.00 40 Y H H 98.70 5.07 24.84 30.06 91.67 49.56 -64.19 -42.09 0.52 0.01 99.48 0.07 0.04 0.38 99.38 0.13 0.00 0.00 0.00 41 L H H 22.30 15.76 20.05 36.16 92.26 49.25 -64.79 -42.30 0.80 0.01 99.19 0.10 0.06 0.59 99.07 0.17 0.00 0.00 0.00 42 A H H 11.58 20.65 16.34 36.71 92.39 49.62 -65.29 -40.45 2.04 0.01 97.94 0.21 0.15 1.63 97.67 0.32 0.01 0.01 0.01 43 Q H H 102.44 6.28 20.08 26.83 94.08 46.08 -73.11 -35.38 7.54 0.02 92.44 0.28 0.37 6.96 91.69 0.65 0.02 0.01 0.01 44 N H H 99.32 3.17 20.19 23.29 101.93 31.03 -95.66 -30.22 26.43 0.06 73.52 0.95 1.55 23.66 72.78 0.97 0.03 0.02 0.04 45 W H H 88.52 12.52 17.23 29.78 103.81 28.54 -103.78 -24.28 47.19 0.39 52.42 5.62 7.66 33.45 51.13 1.66 0.09 0.13 0.27 46 A C C 18.21 19.78 13.74 32.56 104.36 75.30 -78.76 55.71 65.56 1.12 33.31 42.10 14.53 9.01 22.11 11.18 0.00 0.53 0.53 47 P C C 64.08 7.63 19.34 27.74 97.34 57.69 -65.53 -32.52 60.91 1.39 37.70 35.60 9.53 15.21 25.53 12.77 0.01 0.82 0.52 48 R H H 113.53 8.80 20.39 29.15 96.85 52.20 -74.17 -21.38 44.17 8.03 47.80 27.85 6.59 9.88 32.98 14.82 0.05 6.18 1.64 49 V H H 24.14 20.08 14.68 33.69 96.31 64.89 -70.78 -33.07 28.75 11.05 60.20 19.74 4.72 5.44 45.35 13.80 0.07 9.49 1.38 50 S H H 54.15 7.72 19.65 27.84 94.61 67.02 -66.96 -34.52 27.39 13.33 59.28 15.21 4.78 8.01 43.62 14.94 0.15 11.97 1.31 51 Y H H 98.67 9.04 18.46 27.91 94.71 55.13 -71.34 -30.89 26.30 13.94 59.76 12.73 5.04 9.40 44.16 14.57 0.29 12.31 1.49 52 I H H 38.87 17.12 14.50 31.02 97.33 61.48 -73.93 -30.65 29.78 16.75 53.46 17.21 5.92 7.97 42.66 9.32 0.21 14.69 2.02 53 E C H 100.33 8.99 17.40 26.73 99.66 63.83 -77.28 -17.28 41.95 16.71 41.34 24.83 7.04 10.36 34.93 6.23 0.13 14.11 2.37 54 T C C 73.96 7.48 14.54 22.92 104.57 76.63 -87.90 6.34 62.00 11.14 26.86 32.59 13.01 16.35 22.85 4.69 0.09 8.24 2.18 55 S C C 68.19 6.72 13.91 21.70 104.00 77.00 -90.30 12.71 80.29 7.50 12.20 39.81 25.30 15.44 9.25 3.20 0.02 5.31 1.67 56 T C C 64.07 8.16 12.94 22.43 117.57 101.29 -96.93 135.96 90.59 5.81 3.60 45.65 41.54 3.81 2.52 1.08 0.00 3.98 1.42 57 P C C 78.44 6.80 14.78 22.78 108.36 -107.22 -68.62 137.74 83.06 4.30 12.64 57.49 13.49 12.18 6.81 5.81 0.00 3.09 1.12 58 A C C 58.40 9.57 13.55 23.77 101.97 -136.77 -77.23 -7.09 71.03 7.92 21.05 35.64 17.49 18.79 10.30 10.17 0.05 5.25 2.32 59 Y C C 109.31 9.80 13.81 24.27 106.24 69.97 -91.31 43.38 60.74 17.16 22.10 33.13 15.03 13.73 12.68 9.05 0.22 12.36 3.80 60 T C C 69.50 7.64 15.48 24.19 110.84 104.38 -98.13 115.38 61.78 18.49 19.73 40.33 14.54 6.98 14.22 6.03 0.07 14.50 3.33 61 L C C 69.01 11.33 12.76 24.65 105.66 -127.85 -76.69 104.65 61.34 15.33 23.33 41.78 10.67 8.29 18.93 5.33 0.07 12.05 2.89 62 A C H 64.81 6.19 14.78 22.04 100.38 63.03 -71.43 -25.67 57.27 5.47 37.26 28.40 13.88 15.80 29.64 7.00 0.09 3.80 1.40 63 K C H 127.93 4.84 15.88 21.70 98.34 48.77 -75.97 -15.63 51.12 3.44 45.44 17.57 13.29 21.44 36.94 7.27 0.20 2.20 1.09 64 N H H 60.05 12.59 14.33 26.99 103.29 57.42 -95.28 30.54 47.06 4.39 48.54 24.66 9.96 13.67 41.25 6.28 0.09 2.88 1.20 65 K H H 102.88 9.78 18.17 28.00 96.19 133.38 -69.76 -32.52 31.66 5.61 62.73 16.81 6.62 10.06 56.68 4.22 0.16 4.23 1.22 66 Y H H 92.93 9.95 21.19 30.97 93.46 56.80 -67.65 -40.42 23.12 4.98 71.91 10.38 4.33 9.55 67.41 3.11 0.20 4.11 0.92 67 A H H 17.04 16.69 20.02 36.42 92.34 52.97 -65.23 -40.60 7.26 1.04 91.70 3.71 1.12 2.71 90.07 1.32 0.03 0.89 0.15 68 V H H 25.99 16.90 21.00 37.38 91.97 52.60 -63.08 -42.68 1.62 0.27 98.12 0.76 0.23 0.71 97.45 0.58 0.01 0.24 0.02 69 Y H H 80.47 11.62 24.41 35.65 91.82 50.83 -64.79 -41.63 0.90 0.19 98.91 0.39 0.12 0.45 98.44 0.42 0.01 0.17 0.01 70 I H H 44.94 14.10 24.43 37.97 92.01 49.65 -64.76 -42.69 0.80 0.14 99.07 0.29 0.10 0.44 98.70 0.33 0.01 0.11 0.01 71 V H H 15.95 19.69 23.16 41.99 91.68 48.90 -64.30 -43.12 1.05 0.14 98.81 0.29 0.12 0.66 98.45 0.34 0.01 0.11 0.01 72 Y H H 60.33 15.74 24.60 39.42 91.85 49.15 -64.10 -41.69 2.20 0.10 97.70 0.36 0.21 1.64 97.08 0.61 0.02 0.07 0.02 73 G H H 21.02 11.83 24.16 35.87 92.07 51.00 -65.16 -41.53 7.94 0.08 91.98 0.61 0.49 6.87 90.94 1.00 0.03 0.05 0.03 74 L H H 45.71 14.28 24.30 37.93 92.57 48.60 -66.97 -40.89 15.46 0.13 84.41 1.29 1.18 12.87 83.34 1.16 0.05 0.06 0.06 75 I H H 32.75 17.12 23.28 39.49 92.76 46.93 -66.47 -41.30 17.57 0.59 81.84 5.06 3.12 9.59 80.40 1.25 0.05 0.32 0.21 76 G H H 19.64 13.00 23.03 35.82 93.41 50.43 -64.46 -41.90 20.55 0.53 78.92 6.44 2.76 11.01 77.74 1.51 0.02 0.36 0.17 77 G H H 23.58 10.25 22.91 33.21 93.31 51.05 -65.93 -41.65 11.11 0.65 88.24 4.33 1.65 5.28 86.56 1.47 0.02 0.57 0.13 78 A H H 32.59 10.63 22.44 33.48 92.58 50.24 -64.83 -42.16 4.77 0.84 94.40 2.53 0.70 1.85 92.91 1.12 0.01 0.78 0.10 79 L H H 47.58 11.79 21.34 33.46 92.22 50.02 -64.52 -42.06 2.70 0.61 96.69 1.48 0.38 1.05 95.68 0.76 0.01 0.58 0.06 80 I H H 62.20 9.63 20.96 30.96 92.24 49.65 -64.51 -42.43 1.43 0.28 98.29 0.77 0.21 0.57 97.65 0.50 0.00 0.27 0.02 81 H H H 85.07 7.12 20.76 28.10 92.10 49.89 -64.76 -41.95 1.21 0.15 98.64 0.55 0.17 0.56 98.05 0.51 0.00 0.15 0.02 82 N H H 64.86 7.73 19.99 28.29 92.58 49.86 -65.69 -40.83 1.63 0.09 98.28 0.52 0.18 0.92 97.70 0.58 0.00 0.08 0.01 83 Y H H 84.18 8.11 18.52 27.65 92.41 49.52 -65.44 -41.32 2.25 0.06 97.69 0.61 0.25 1.37 97.11 0.60 0.00 0.05 0.01 84 M H H 78.46 5.91 17.59 24.47 92.36 50.53 -65.55 -40.47 4.92 0.07 95.02 1.23 0.53 3.04 94.45 0.69 0.01 0.03 0.02 85 L H H 81.46 4.62 17.27 22.43 92.72 50.25 -65.94 -39.74 10.80 0.13 89.07 2.52 1.28 6.77 88.17 1.12 0.02 0.06 0.05 86 D H H 80.83 4.22 17.12 21.81 93.74 49.44 -68.26 -37.32 18.06 0.20 81.74 5.04 2.81 9.75 81.08 1.13 0.02 0.08 0.09 87 N H H 77.47 5.14 15.53 21.67 96.56 50.75 -72.58 -36.02 25.46 0.31 74.23 9.35 4.82 10.88 73.44 1.22 0.02 0.12 0.14 88 K H H 118.25 2.66 17.45 20.03 93.90 51.97 -65.92 -39.81 13.33 0.23 86.44 6.09 2.29 5.28 84.60 1.53 0.02 0.11 0.09 89 A H H 48.49 4.11 16.20 21.34 92.53 52.12 -64.52 -41.38 7.09 0.14 92.77 3.33 1.13 2.92 90.81 1.67 0.01 0.08 0.04 90 A H H 46.97 5.56 15.41 22.15 92.25 51.02 -64.98 -41.00 5.29 0.15 94.56 2.60 0.79 2.19 92.42 1.85 0.01 0.10 0.04 91 Q H H 99.42 2.69 17.09 19.93 92.21 50.67 -65.34 -40.95 5.04 0.14 94.82 2.20 0.75 2.30 92.83 1.78 0.01 0.09 0.04 92 K H H 118.22 1.91 17.64 18.86 92.31 49.75 -65.61 -40.33 6.21 0.13 93.66 2.54 0.90 3.00 91.89 1.54 0.01 0.07 0.04 93 S H H 47.53 4.43 14.80 20.47 92.02 51.77 -64.69 -40.58 7.91 0.14 91.95 3.55 1.10 3.46 89.82 1.93 0.01 0.07 0.05 94 Q H H 94.64 3.95 15.50 20.19 92.29 51.36 -65.03 -39.69 8.98 0.15 90.87 3.13 1.15 4.76 88.34 2.47 0.02 0.08 0.05 95 Q H H 100.93 2.14 15.61 17.73 92.39 51.38 -65.80 -39.85 11.20 0.19 88.61 3.85 1.45 5.98 85.56 2.97 0.02 0.11 0.07 96 Y H H 125.10 2.18 15.06 17.32 92.34 51.10 -65.65 -41.14 12.82 0.39 86.79 5.05 2.00 6.40 82.36 3.78 0.03 0.23 0.14 97 Y H H 112.43 4.05 13.08 18.22 93.46 50.69 -66.88 -39.09 15.35 0.75 83.91 6.53 2.46 7.35 78.62 4.28 0.05 0.48 0.24 98 L H H 91.25 3.11 11.67 16.08 93.60 52.41 -68.19 -36.52 18.55 0.86 80.59 7.66 3.21 8.80 74.44 5.01 0.06 0.54 0.29 99 K H H 137.42 1.74 11.34 13.76 94.95 56.52 -70.39 -29.32 28.90 0.80 70.30 8.72 4.48 16.51 64.90 4.56 0.07 0.45 0.32 100 H H H 139.20 2.01 9.49 12.47 98.94 53.46 -83.24 -11.30 47.27 1.19 51.54 15.00 6.74 26.42 46.79 3.85 0.06 0.56 0.57 101 R C C 157.82 2.67 7.79 12.13 103.73 71.50 -83.83 13.48 74.15 1.10 24.76 54.92 1.97 15.56 24.74 1.71 0.00 0.47 0.63 102 D C C 115.04 1.91 11.00 14.13 105.21 -141.80 -83.11 87.89 99.96 0.02 0.02 99.88 0.05 0.05 0.01 0.00 0.00 0.01 0.00