# 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 K C C 130.62 3.61 12.99 17.83 112.09 -133.13 -81.29 125.28 99.81 0.03 0.16 99.68 0.09 0.09 0.11 0.00 0.00 0.01 0.01 1 K C C 133.53 3.29 10.65 15.40 105.68 -116.30 -74.02 108.85 53.75 0.48 45.77 47.16 1.37 5.67 42.84 2.51 0.00 0.21 0.24 2 R H H 140.61 3.72 10.24 15.42 98.36 51.36 -71.88 -32.22 40.71 0.50 58.79 28.01 5.64 7.60 54.41 3.90 0.00 0.22 0.22 3 K H H 124.83 3.26 11.99 16.48 96.72 56.27 -69.09 -36.55 27.55 0.47 71.98 18.62 4.36 5.86 65.34 5.40 0.00 0.23 0.18 4 R H H 136.56 3.10 12.87 17.01 95.04 53.43 -68.06 -37.01 20.69 0.37 78.94 13.23 3.47 5.10 73.05 4.82 0.00 0.19 0.14 5 S H H 55.62 4.86 12.62 19.03 94.62 52.18 -68.45 -35.91 21.08 0.34 78.58 13.11 3.36 5.56 73.37 4.30 0.00 0.17 0.13 6 R H H 125.19 5.51 14.01 20.79 94.34 53.29 -69.25 -34.26 18.91 0.31 80.78 10.28 3.34 6.06 76.17 3.87 0.01 0.15 0.12 7 K H H 116.95 4.93 15.52 21.44 96.14 54.72 -71.12 -34.72 20.69 0.34 78.98 10.68 3.66 7.02 74.82 3.51 0.01 0.15 0.14 8 E H H 102.02 5.33 16.25 22.45 97.90 53.14 -75.46 -28.98 27.90 0.38 71.72 15.12 4.65 8.41 68.77 2.70 0.01 0.16 0.18 9 S H H 48.50 6.72 16.35 24.15 99.98 57.67 -72.99 -40.52 28.51 0.31 71.18 16.55 4.30 7.52 69.32 2.03 0.00 0.12 0.15 10 Y H H 90.64 10.56 17.44 28.34 94.11 48.07 -66.25 -37.44 11.83 0.10 88.06 3.75 2.00 5.98 86.53 1.63 0.01 0.04 0.05 11 S H H 36.63 10.65 17.53 29.01 92.76 52.91 -65.30 -40.13 9.45 0.07 90.48 2.40 1.16 5.77 89.21 1.38 0.01 0.03 0.03 12 V H H 60.46 6.36 19.24 26.44 92.38 50.64 -65.11 -42.04 4.65 0.02 95.33 0.68 0.44 3.60 94.65 0.61 0.01 0.01 0.01 13 Y H H 91.97 6.94 20.37 27.89 92.02 50.23 -64.30 -42.72 1.16 0.00 98.83 0.18 0.11 0.86 98.64 0.20 0.00 0.00 0.00 14 V H H 30.39 13.91 18.28 32.75 92.05 49.87 -64.22 -42.83 0.54 0.00 99.46 0.05 0.03 0.47 99.24 0.20 0.00 0.00 0.00 15 Y H H 72.28 11.88 18.62 30.96 92.04 50.52 -63.98 -41.77 0.16 0.00 99.84 0.02 0.01 0.11 99.80 0.06 0.00 0.00 0.00 16 K H H 103.13 3.89 21.91 25.52 91.85 50.26 -64.75 -41.47 0.20 0.00 99.79 0.02 0.01 0.15 99.77 0.05 0.00 0.00 0.00 17 V H H 44.23 7.96 19.00 28.27 91.94 49.31 -64.45 -42.36 0.30 0.00 99.70 0.02 0.01 0.22 99.68 0.06 0.00 0.00 0.00 18 L H H 23.08 15.08 14.41 30.43 91.94 50.45 -64.19 -40.39 0.42 0.00 99.58 0.03 0.02 0.30 99.52 0.13 0.00 0.00 0.00 19 K H H 104.83 7.10 15.92 24.09 91.94 52.93 -65.08 -37.06 1.87 0.00 98.13 0.09 0.07 1.62 97.78 0.43 0.00 0.00 0.00 20 Q H H 125.08 1.78 17.42 18.69 93.40 49.72 -69.46 -36.90 4.94 0.00 95.06 0.15 0.22 4.48 94.73 0.40 0.01 0.00 0.00 21 V H H 75.31 6.48 14.72 22.25 98.86 37.11 -86.34 -34.02 9.13 0.03 90.84 0.42 1.25 7.22 90.84 0.23 0.02 0.00 0.02 22 H C C 67.37 9.36 10.54 21.40 111.83 22.72 -133.19 69.76 99.17 0.21 0.62 62.97 35.13 0.99 0.53 0.11 0.00 0.05 0.22 23 P C T 90.41 4.87 11.28 18.52 94.80 166.87 -63.29 -25.81 86.61 0.23 13.16 17.06 7.01 62.45 2.94 10.27 0.00 0.12 0.15 24 D C T 128.10 0.76 14.52 13.94 95.81 54.18 -84.92 4.62 82.92 0.21 16.87 8.47 9.84 64.21 4.74 12.46 0.00 0.11 0.17 25 T C C 57.67 9.40 10.90 21.40 100.27 89.77 -89.99 -1.46 82.58 0.56 16.85 33.48 30.80 18.86 6.47 9.62 0.00 0.19 0.58 26 G C C 41.55 4.26 16.81 21.98 100.43 -125.05 77.08 1.14 81.28 0.90 17.82 41.66 25.86 13.37 15.29 2.86 0.00 0.29 0.66 27 I H H 60.70 11.43 14.07 26.21 97.96 112.39 -75.93 -29.59 40.93 0.64 58.43 28.64 6.99 5.47 56.60 1.75 0.00 0.21 0.34 28 S H H 47.95 9.99 15.05 25.85 93.73 67.12 -64.14 -41.60 11.80 0.11 88.09 7.17 1.63 3.11 86.65 1.34 0.00 0.05 0.05 29 S H H 75.04 2.13 18.70 20.37 92.86 49.71 -66.39 -39.55 2.89 0.02 97.09 1.08 0.41 1.33 96.24 0.93 0.00 0.01 0.00 30 K H H 121.34 2.81 19.16 21.93 92.43 49.25 -66.92 -40.45 1.60 0.01 98.39 0.51 0.19 0.80 97.84 0.66 0.00 0.00 0.00 31 A H H 19.31 13.78 14.67 29.46 92.28 50.58 -64.81 -41.93 1.08 0.01 98.91 0.30 0.10 0.55 98.69 0.35 0.00 0.00 0.00 32 M H H 73.94 9.20 17.52 27.55 91.84 51.54 -63.45 -41.07 0.56 0.00 99.44 0.13 0.04 0.28 99.41 0.14 0.00 0.00 0.00 33 G H H 38.36 2.50 20.19 21.94 91.62 51.20 -63.90 -41.89 0.67 0.00 99.33 0.11 0.04 0.40 99.33 0.12 0.00 0.00 0.00 34 I H H 79.34 5.18 19.63 25.33 92.00 49.07 -65.14 -42.06 0.51 0.00 99.49 0.08 0.03 0.31 99.49 0.10 0.00 0.00 0.00 35 M H H 49.36 13.46 16.55 30.41 92.09 50.19 -64.33 -41.82 0.46 0.00 99.54 0.08 0.03 0.26 99.54 0.09 0.00 0.00 0.00 36 N H H 76.55 6.35 18.88 25.95 91.71 51.01 -63.80 -40.43 0.72 0.00 99.28 0.11 0.04 0.44 99.28 0.12 0.00 0.00 0.00 37 S H H 61.50 2.31 20.46 21.69 91.81 50.59 -64.95 -41.31 1.06 0.00 98.94 0.12 0.06 0.74 98.92 0.17 0.00 0.00 0.00 38 F H H 79.80 7.91 18.68 27.48 92.11 49.56 -64.97 -41.97 1.05 0.00 98.95 0.14 0.07 0.70 98.91 0.18 0.00 0.00 0.00 39 V H H 38.54 12.76 16.60 30.05 92.08 50.12 -64.37 -42.20 0.76 0.00 99.23 0.15 0.06 0.44 99.24 0.11 0.00 0.00 0.00 40 N H H 81.67 3.90 19.63 23.78 91.73 50.75 -64.14 -40.79 0.88 0.00 99.12 0.16 0.06 0.53 99.15 0.11 0.00 0.00 0.00 41 D H H 76.75 2.77 20.27 22.43 91.98 50.20 -65.30 -41.04 0.94 0.00 99.06 0.14 0.06 0.60 99.09 0.11 0.00 0.00 0.00 42 I H H 46.71 10.92 17.68 29.52 92.08 50.15 -64.58 -42.61 0.48 0.00 99.52 0.07 0.03 0.29 99.52 0.09 0.00 0.00 0.00 43 F H H 72.23 11.61 17.24 29.27 91.93 50.74 -63.76 -41.40 0.27 0.00 99.73 0.04 0.01 0.16 99.72 0.08 0.00 0.00 0.00 44 E H H 116.37 2.44 20.57 22.54 91.68 50.35 -64.61 -40.95 0.33 0.00 99.67 0.03 0.01 0.21 99.64 0.10 0.00 0.00 0.00 45 R H H 123.96 3.79 20.29 24.15 91.95 49.19 -65.54 -41.32 0.74 0.00 99.26 0.07 0.04 0.52 99.21 0.16 0.00 0.00 0.00 46 I H H 37.54 14.08 17.00 31.55 92.39 47.96 -65.83 -41.66 1.55 0.01 98.45 0.21 0.12 1.02 98.44 0.21 0.00 0.00 0.00 47 A H H 43.53 8.11 18.37 27.50 91.76 51.10 -63.35 -41.15 3.23 0.01 96.75 0.54 0.26 2.07 96.72 0.40 0.00 0.00 0.00 48 G H H 37.32 2.51 21.30 22.88 92.05 50.43 -64.49 -42.30 7.91 0.03 92.06 1.20 0.69 5.53 91.80 0.75 0.01 0.01 0.01 49 E H H 79.14 7.15 20.20 27.96 92.26 48.95 -65.87 -40.69 5.31 0.03 94.66 1.32 0.64 3.05 93.94 1.02 0.00 0.01 0.01 50 A H H 23.19 14.48 15.69 30.78 92.09 52.25 -63.80 -40.52 3.56 0.03 96.42 1.08 0.40 1.84 94.93 1.72 0.00 0.01 0.01 51 S H H 58.53 4.21 20.00 24.48 91.75 51.64 -64.41 -39.60 4.45 0.04 95.51 1.06 0.44 2.73 92.90 2.83 0.01 0.02 0.01 52 R H H 133.06 2.53 20.41 22.31 92.37 50.31 -65.93 -39.74 5.84 0.07 94.09 1.14 0.64 3.94 90.78 3.41 0.02 0.04 0.02 53 L H H 47.51 10.00 15.57 26.98 92.94 50.35 -66.84 -38.50 7.69 0.15 92.16 1.84 0.98 4.79 87.73 4.49 0.03 0.09 0.04 54 A H H 40.11 9.10 13.66 24.21 92.91 55.56 -66.18 -33.68 18.71 0.34 80.95 3.78 1.95 12.83 75.16 5.90 0.05 0.20 0.13 55 H H H 130.00 2.31 15.44 17.96 95.52 53.63 -74.05 -22.78 33.50 0.55 65.95 6.09 3.63 23.81 60.02 5.81 0.08 0.29 0.26 56 Y H H 142.27 3.67 12.62 17.49 99.87 57.82 -82.36 -18.11 45.97 1.19 52.84 12.97 10.24 24.49 46.11 4.87 0.14 0.53 0.65 57 N C T 87.78 5.93 10.66 18.05 105.54 46.88 -95.92 59.49 65.79 1.05 33.16 23.96 12.23 29.81 28.62 4.31 0.03 0.44 0.60 58 K C T 157.95 2.25 11.86 15.53 98.09 -137.21 -50.33 6.78 74.74 0.77 24.48 21.42 17.74 36.16 17.26 6.54 0.01 0.31 0.54 59 R C C 155.27 3.30 11.74 16.47 108.53 85.72 -91.80 68.84 78.22 1.14 20.64 29.79 19.65 29.52 11.85 7.92 0.01 0.47 0.78 60 S C C 69.42 6.15 11.59 19.20 109.24 -155.29 -90.53 87.44 84.30 2.30 13.40 41.99 23.30 19.56 6.00 6.92 0.01 1.15 1.08 61 T C C 89.83 4.63 15.26 21.16 113.87 76.84 -100.39 116.96 83.96 7.66 8.37 54.27 19.02 10.96 4.28 4.11 0.01 4.90 2.44 62 I C C 39.27 17.16 10.12 26.79 118.89 88.11 -101.89 131.56 88.50 9.28 2.21 71.75 15.59 1.05 1.94 0.57 0.00 4.78 4.32 63 T C C 64.99 3.60 20.79 24.01 123.02 -141.46 -87.75 162.84 94.28 4.01 1.71 92.72 1.67 0.41 1.52 0.21 0.00 2.28 1.20 64 S H H 56.53 11.72 13.22 25.39 91.73 -105.75 -59.24 -38.77 2.72 0.01 97.27 0.77 0.47 1.24 97.10 0.40 0.00 0.00 0.00 65 R H H 154.83 2.11 18.64 20.74 91.70 53.31 -64.09 -39.88 0.93 0.00 99.07 0.15 0.09 0.56 98.90 0.30 0.00 0.00 0.00 66 E H H 79.43 8.37 18.74 27.73 91.83 49.34 -66.02 -40.77 0.37 0.00 99.63 0.08 0.03 0.20 99.39 0.30 0.00 0.00 0.00 67 I H H 15.30 20.55 15.76 36.26 91.96 49.97 -64.05 -43.12 0.16 0.00 99.84 0.03 0.01 0.08 99.80 0.08 0.00 0.00 0.00 68 Q H H 66.75 11.84 20.49 32.29 91.34 50.87 -62.74 -41.62 0.19 0.00 99.81 0.02 0.01 0.11 99.80 0.06 0.00 0.00 0.00 69 T H H 61.42 4.23 23.69 27.67 91.72 49.90 -64.57 -41.88 0.36 0.00 99.64 0.03 0.02 0.26 99.59 0.09 0.00 0.00 0.00 70 A H H 17.09 14.50 20.05 35.17 91.77 50.79 -64.22 -42.06 0.55 0.00 99.45 0.05 0.02 0.41 99.24 0.28 0.00 0.00 0.00 71 V H H 12.46 21.38 18.26 39.30 91.84 50.16 -64.26 -41.30 0.83 0.00 99.17 0.06 0.04 0.65 98.10 1.14 0.00 0.00 0.00 72 R H H 112.42 9.77 20.90 30.77 91.14 53.59 -64.20 -34.60 2.74 0.01 97.25 0.15 0.13 2.36 94.62 2.74 0.00 0.00 0.00 73 L H H 89.23 6.59 21.44 28.08 92.03 54.18 -70.32 -29.11 12.39 0.01 87.59 0.31 0.43 11.94 85.07 2.23 0.01 0.00 0.01 74 L H H 46.70 15.24 17.72 32.61 96.11 45.36 -87.77 -22.33 25.99 0.07 73.94 1.19 2.60 22.12 72.59 1.38 0.05 0.02 0.05 75 L C S 31.14 18.43 12.55 30.62 114.11 67.03 -106.01 117.78 98.27 0.31 1.43 18.32 78.30 1.53 1.39 0.14 0.00 0.07 0.25 76 P C C 78.66 5.26 16.72 23.00 113.79 -131.86 -68.44 146.10 90.91 0.37 8.72 68.87 10.53 11.13 7.09 1.94 0.00 0.14 0.30 77 G H H 43.99 3.13 17.21 20.77 120.16 21.17 78.61 -153.76 38.90 0.47 60.63 11.10 14.55 15.13 52.76 5.92 0.07 0.16 0.31 78 E H H 129.53 3.08 17.15 20.78 93.83 -24.31 -66.51 -34.89 12.50 0.18 87.32 3.51 2.30 6.91 78.76 8.31 0.05 0.10 0.07 79 L H H 51.64 11.88 14.91 27.63 92.07 54.69 -64.80 -39.16 6.57 0.19 93.24 2.57 0.97 3.12 84.83 8.31 0.01 0.14 0.04 80 A H H 22.56 14.63 14.00 29.27 92.11 53.45 -64.40 -39.40 4.68 0.13 95.19 1.92 0.64 2.09 87.31 7.90 0.01 0.11 0.02 81 K H H 126.74 3.38 20.53 24.24 92.45 51.52 -66.25 -36.56 8.49 0.25 91.26 2.27 1.12 5.09 83.40 7.84 0.03 0.18 0.06 82 H H H 88.62 6.42 19.09 26.19 94.49 50.20 -73.06 -32.79 15.54 0.54 83.92 4.48 2.29 9.15 76.62 6.88 0.06 0.36 0.16 83 A H H 24.22 15.97 14.57 30.54 95.74 68.86 -66.13 -39.53 23.70 2.03 74.27 12.74 4.45 8.18 67.70 5.02 0.06 1.29 0.56 84 V H H 69.63 10.10 17.39 27.66 95.33 50.65 -70.27 -35.06 29.72 3.45 66.83 16.21 5.19 9.98 60.17 5.12 0.09 2.35 0.87 85 S H H 65.25 4.24 18.05 22.62 96.62 56.00 -74.58 -33.55 40.11 2.59 57.30 18.83 7.74 15.06 50.58 5.29 0.10 1.55 0.85 86 E C H 108.10 6.52 16.74 23.89 97.71 48.03 -75.77 -18.76 58.84 0.84 40.32 10.96 11.16 35.74 36.34 4.93 0.07 0.38 0.43 87 G C T 29.18 11.34 15.51 26.96 100.29 47.77 -49.58 -33.13 67.91 0.69 31.40 19.00 12.91 35.86 26.86 4.70 0.02 0.30 0.36 88 T C H 59.97 10.37 15.64 26.44 96.92 61.45 -72.09 -31.27 49.94 1.82 48.25 34.09 8.22 7.83 43.66 4.64 0.01 0.98 0.58 89 K H H 116.04 4.54 19.33 24.33 95.16 64.38 -67.93 -35.04 36.29 3.63 60.08 25.30 6.02 6.53 54.02 4.84 0.03 2.49 0.78 90 A H H 36.73 9.74 16.04 26.99 93.89 57.68 -66.60 -37.93 26.02 4.60 69.38 19.14 4.00 4.72 62.58 5.08 0.02 3.79 0.65 91 V H H 51.59 12.13 15.43 27.91 94.28 53.16 -67.97 -38.98 20.32 5.27 74.41 15.11 3.09 3.86 67.91 4.69 0.03 4.72 0.59 92 T H H 69.61 5.75 16.79 23.43 94.77 55.00 -68.67 -38.47 20.88 4.40 74.73 15.18 3.07 4.24 68.59 4.46 0.03 3.88 0.54 93 K H H 119.05 3.64 16.74 20.97 95.17 53.32 -70.02 -35.75 23.25 2.95 73.80 15.00 3.82 6.02 67.93 4.38 0.04 2.31 0.50 94 Y H H 98.82 9.34 12.33 22.51 97.75 54.93 -74.02 -31.13 26.28 2.05 71.68 15.76 4.61 7.57 66.06 4.12 0.04 1.35 0.50 95 T H H 76.28 6.17 12.15 19.63 98.90 56.04 -78.56 -26.19 32.85 1.29 65.85 17.58 5.72 10.56 61.55 3.43 0.03 0.70 0.43 96 S H H 81.20 2.36 11.76 15.11 98.50 58.39 -77.97 -13.21 46.49 1.13 52.38 20.72 8.30 18.15 48.43 3.35 0.03 0.52 0.50 97 A C C 72.97 4.18 8.81 14.80 102.21 78.74 -81.85 9.02 69.18 0.70 30.13 46.56 2.69 18.66 29.27 2.14 0.00 0.31 0.38 98 K C C 147.16 3.02 11.97 16.59 105.93 100.14 -83.10 75.44 99.87 0.03 0.10 99.66 0.10 0.15 0.06 0.00 0.00 0.02 0.01