# 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 G C C 37.03 5.40 14.02 20.56 108.54 11.40 56.44 -24.59 99.83 0.02 0.16 99.63 0.10 0.14 0.11 0.01 0.00 0.01 0.00 1 K H H 134.68 2.90 11.59 15.53 97.46 44.58 -71.78 -31.85 36.52 0.26 63.23 29.93 1.53 5.51 60.60 2.20 0.00 0.11 0.12 2 K H H 133.76 2.22 11.20 14.45 95.34 55.57 -68.04 -36.49 22.44 0.32 77.24 13.14 3.74 6.68 72.48 3.68 0.01 0.15 0.12 3 R H H 136.28 3.29 11.76 16.33 94.90 52.61 -67.71 -37.07 15.31 0.27 84.42 9.17 2.55 4.55 78.97 4.52 0.00 0.15 0.09 4 R H H 131.14 3.54 12.70 17.45 93.80 52.90 -66.49 -38.41 12.29 0.25 87.46 7.61 2.06 3.51 82.77 3.82 0.00 0.14 0.08 5 K H H 116.26 3.19 13.85 17.97 93.58 51.52 -66.77 -38.93 12.76 0.25 86.99 7.60 2.12 3.83 83.22 3.01 0.00 0.13 0.08 6 T H H 72.61 4.10 14.11 19.34 93.99 50.85 -68.34 -38.16 15.31 0.27 84.42 8.68 2.46 4.83 80.99 2.81 0.01 0.13 0.10 7 R H H 124.51 5.35 14.56 20.99 93.48 52.18 -67.36 -36.69 18.73 0.30 80.97 10.12 3.07 6.10 77.75 2.69 0.01 0.14 0.12 8 K H H 113.73 5.29 15.76 22.09 94.30 53.06 -67.72 -37.44 23.09 0.35 76.57 12.57 3.81 7.18 73.64 2.50 0.01 0.15 0.15 9 E H H 100.03 5.64 16.56 23.07 95.60 52.71 -69.35 -36.66 29.74 0.36 69.90 17.00 4.44 8.08 68.18 1.99 0.00 0.14 0.16 10 S H H 49.94 6.17 17.16 24.18 95.23 54.37 -68.97 -41.38 27.54 0.28 72.17 15.39 3.98 8.02 70.61 1.74 0.01 0.11 0.14 11 Y H H 91.78 9.75 18.68 28.68 93.56 48.80 -66.15 -39.02 9.98 0.08 89.94 3.39 1.58 4.80 88.92 1.23 0.00 0.03 0.04 12 A H H 26.67 12.40 17.50 30.77 92.24 53.10 -64.65 -40.86 5.45 0.04 94.51 1.51 0.61 3.13 93.76 0.95 0.00 0.02 0.01 13 I H H 66.05 7.14 20.17 28.06 91.92 50.70 -64.48 -42.00 2.16 0.01 97.83 0.40 0.19 1.50 97.46 0.44 0.00 0.00 0.00 14 Y H H 93.30 6.71 21.43 28.48 91.89 50.32 -64.14 -42.64 0.65 0.00 99.35 0.12 0.05 0.41 99.26 0.15 0.00 0.00 0.00 15 V H H 29.67 14.38 19.17 33.93 91.99 49.70 -64.35 -42.88 0.29 0.00 99.71 0.04 0.02 0.21 99.63 0.10 0.00 0.00 0.00 16 Y H H 63.19 13.49 18.94 32.57 92.03 50.51 -64.04 -41.71 0.14 0.00 99.86 0.01 0.01 0.10 99.84 0.04 0.00 0.00 0.00 17 K H H 102.31 4.09 22.57 26.47 91.83 50.06 -64.34 -41.55 0.22 0.00 99.78 0.02 0.01 0.16 99.77 0.05 0.00 0.00 0.00 18 V H H 43.94 8.02 19.63 28.82 91.84 49.21 -64.40 -42.57 0.33 0.00 99.67 0.02 0.02 0.25 99.65 0.06 0.00 0.00 0.00 19 L H H 20.14 16.09 14.72 31.62 91.87 50.38 -64.07 -40.50 0.44 0.00 99.56 0.04 0.02 0.32 99.48 0.14 0.00 0.00 0.00 20 K H H 101.83 7.92 16.10 24.98 91.90 52.88 -64.87 -37.21 1.82 0.00 98.18 0.09 0.08 1.58 97.80 0.45 0.00 0.00 0.00 21 Q H H 125.53 1.76 17.87 19.03 93.35 49.97 -69.73 -36.80 4.73 0.00 95.26 0.15 0.21 4.30 94.92 0.41 0.01 0.00 0.00 22 V H H 73.13 7.11 14.93 23.00 98.80 37.41 -85.36 -34.07 8.80 0.03 91.17 0.40 1.17 7.02 91.13 0.23 0.02 0.00 0.02 23 H C C 62.94 10.17 10.52 22.04 111.67 23.78 -132.88 68.12 98.97 0.24 0.79 61.07 36.64 1.15 0.71 0.13 0.00 0.05 0.26 24 P C T 90.60 4.90 11.34 18.62 94.46 168.89 -63.36 -26.56 86.77 0.25 12.98 16.46 6.93 63.18 2.81 10.33 0.00 0.13 0.17 25 D C T 129.52 0.68 14.73 13.90 95.43 53.70 -83.55 1.98 83.30 0.22 16.48 7.45 9.94 65.44 4.48 12.41 0.00 0.11 0.18 26 T C S 56.14 9.89 11.17 22.03 99.90 85.79 -91.52 -2.03 83.34 0.59 16.07 28.80 34.23 20.90 5.80 9.48 0.00 0.20 0.60 27 G C C 42.27 4.27 17.38 22.45 100.99 -122.63 78.32 7.72 85.86 1.01 13.13 43.34 27.81 14.83 10.08 2.86 0.00 0.35 0.73 28 I C C 50.35 14.25 12.95 27.35 99.56 117.94 -82.99 -0.67 61.59 1.27 37.14 45.92 8.74 5.85 36.26 2.07 0.00 0.43 0.73 29 S H H 48.19 9.14 15.66 25.73 94.72 93.29 -66.87 -44.57 25.60 0.30 74.10 18.62 3.27 4.00 72.50 1.37 0.00 0.11 0.13 30 S H H 77.45 2.17 18.58 20.39 92.90 46.03 -66.69 -39.22 4.14 0.03 95.83 1.50 0.68 1.87 94.93 1.01 0.00 0.01 0.01 31 K H H 122.79 2.76 19.29 21.94 92.23 49.36 -66.80 -40.63 2.02 0.02 97.97 0.62 0.25 1.03 97.35 0.74 0.00 0.01 0.00 32 A H H 17.55 14.53 14.66 30.10 92.44 50.56 -65.00 -42.17 1.21 0.01 98.78 0.36 0.12 0.60 98.48 0.43 0.00 0.00 0.00 33 M H H 67.28 10.42 17.31 28.47 91.96 51.59 -63.54 -41.12 0.55 0.00 99.45 0.16 0.05 0.26 99.38 0.16 0.00 0.00 0.00 34 S H H 63.00 2.32 20.99 22.20 91.78 50.93 -64.56 -41.39 0.54 0.00 99.46 0.10 0.03 0.31 99.43 0.13 0.00 0.00 0.00 35 I H H 75.28 5.94 19.84 26.32 92.04 48.91 -65.03 -42.22 0.44 0.00 99.56 0.07 0.03 0.27 99.54 0.10 0.00 0.00 0.00 36 M H H 42.66 14.80 16.60 31.63 92.06 50.17 -64.33 -42.03 0.44 0.00 99.56 0.08 0.03 0.25 99.56 0.09 0.00 0.00 0.00 37 N H H 74.78 6.78 19.24 26.74 91.74 51.09 -63.74 -40.37 0.70 0.00 99.30 0.11 0.04 0.43 99.30 0.12 0.00 0.00 0.00 38 S H H 60.50 2.45 20.89 22.33 91.83 50.51 -64.89 -41.33 1.05 0.00 98.95 0.11 0.05 0.73 98.94 0.16 0.00 0.00 0.00 39 F H H 74.78 8.83 18.90 28.53 92.11 49.46 -65.00 -42.04 1.00 0.00 99.00 0.13 0.06 0.67 98.96 0.17 0.00 0.00 0.00 40 V H H 35.87 13.64 16.90 31.08 92.03 50.10 -64.13 -42.19 0.67 0.00 99.33 0.13 0.05 0.38 99.34 0.10 0.00 0.00 0.00 41 N H H 81.78 3.97 20.14 24.31 91.85 50.61 -64.02 -40.81 0.74 0.00 99.26 0.13 0.04 0.44 99.29 0.10 0.00 0.00 0.00 42 D H H 75.48 2.98 20.72 23.15 92.07 50.12 -65.30 -41.06 0.84 0.00 99.16 0.12 0.05 0.53 99.18 0.10 0.00 0.00 0.00 43 V H H 36.65 11.88 17.79 30.52 92.19 50.02 -64.61 -42.80 0.49 0.00 99.51 0.07 0.03 0.30 99.52 0.08 0.00 0.00 0.00 44 F H H 70.67 12.02 17.55 29.93 91.93 50.49 -63.62 -41.51 0.29 0.00 99.71 0.04 0.01 0.17 99.70 0.08 0.00 0.00 0.00 45 E H H 116.53 2.43 21.03 22.92 91.76 50.33 -64.61 -40.93 0.36 0.00 99.64 0.04 0.02 0.23 99.61 0.10 0.00 0.00 0.00 46 R H H 121.61 4.18 20.55 24.87 91.96 49.15 -65.50 -41.40 0.78 0.00 99.22 0.08 0.04 0.55 99.17 0.16 0.00 0.00 0.00 47 I H H 34.18 14.97 17.06 32.37 92.34 47.81 -65.69 -41.87 1.61 0.01 98.38 0.22 0.13 1.06 98.38 0.22 0.00 0.00 0.00 48 A H H 43.51 8.17 18.74 27.90 91.69 51.20 -63.24 -41.17 3.28 0.01 96.70 0.56 0.27 2.08 96.68 0.40 0.00 0.00 0.00 49 G H H 37.06 2.56 21.60 23.21 91.98 50.33 -64.49 -42.46 7.56 0.03 92.41 1.25 0.69 5.15 92.14 0.75 0.01 0.01 0.01 50 E H H 76.57 7.54 20.31 28.51 92.20 48.87 -65.94 -40.71 4.98 0.03 94.99 1.25 0.61 2.85 94.27 1.00 0.00 0.01 0.01 51 A H H 21.75 14.92 15.70 31.20 92.02 52.16 -63.77 -40.58 3.51 0.03 96.46 1.07 0.39 1.83 95.06 1.64 0.00 0.01 0.01 52 S H H 58.45 4.25 20.18 24.70 91.90 51.65 -64.54 -39.51 4.58 0.04 95.38 1.07 0.45 2.84 92.85 2.75 0.01 0.02 0.01 53 R H H 133.00 2.53 20.53 22.42 92.38 50.21 -66.20 -39.61 6.27 0.07 93.65 1.18 0.68 4.29 90.44 3.32 0.02 0.04 0.02 54 L H H 45.39 10.37 15.49 27.28 92.94 50.18 -67.12 -38.22 8.37 0.16 91.47 2.03 1.09 5.21 87.00 4.50 0.03 0.10 0.05 55 A H H 39.60 9.37 13.56 24.35 93.06 55.85 -66.45 -34.32 19.26 0.35 80.39 4.10 2.06 12.95 74.38 6.10 0.05 0.21 0.14 56 H H H 131.58 2.23 15.50 17.89 95.45 53.66 -73.84 -23.29 33.54 0.54 65.91 6.18 3.68 23.75 59.71 6.04 0.08 0.29 0.26 57 Y H H 143.56 3.57 12.80 17.53 100.07 54.67 -82.66 -22.23 46.28 1.09 52.63 12.32 10.12 25.47 45.79 5.07 0.14 0.48 0.61 58 N C T 85.97 6.25 10.61 18.29 106.25 47.16 -97.77 65.64 67.11 1.00 31.90 23.75 12.84 30.69 27.44 4.26 0.03 0.41 0.58 59 K C T 158.87 2.17 11.98 15.57 98.27 -141.43 -47.52 8.60 76.92 0.79 22.29 23.00 18.66 35.88 15.11 6.46 0.01 0.31 0.56 60 R C C 152.26 3.55 11.70 16.75 108.94 88.28 -91.69 107.54 79.98 1.22 18.81 33.48 19.73 27.47 9.89 8.09 0.01 0.51 0.82 61 S C C 70.83 5.96 11.66 19.12 108.36 -156.90 -89.02 75.67 85.81 2.20 11.99 42.66 24.46 19.35 4.39 7.01 0.00 1.13 1.00 62 T C C 90.82 4.46 15.30 21.01 114.83 68.39 -100.95 125.42 84.55 8.00 7.46 54.18 19.06 11.68 3.20 4.24 0.01 5.27 2.38 63 I C C 38.78 17.26 10.04 26.79 118.93 91.16 -100.87 131.09 89.21 9.38 1.40 74.06 14.29 0.79 1.16 0.42 0.00 5.17 4.10 64 T C C 65.01 3.59 20.85 24.04 123.29 -140.95 -88.77 163.12 94.58 4.40 1.03 93.45 1.40 0.28 0.85 0.14 0.00 2.64 1.23 65 S H H 56.50 11.73 13.24 25.44 91.92 -105.13 -58.99 -38.80 2.41 0.01 97.58 0.62 0.40 1.17 97.40 0.40 0.00 0.00 0.00 66 R H H 155.02 2.09 18.73 20.78 91.70 53.58 -63.97 -39.91 0.85 0.00 99.15 0.13 0.08 0.53 98.96 0.31 0.00 0.00 0.00 67 E H H 79.30 8.36 18.76 27.80 91.83 49.30 -66.00 -40.77 0.32 0.00 99.68 0.06 0.03 0.18 99.42 0.31 0.00 0.00 0.00 68 I H H 14.47 20.76 15.63 36.32 91.88 50.17 -63.92 -43.22 0.14 0.00 99.86 0.03 0.01 0.07 99.81 0.08 0.00 0.00 0.00 69 Q H H 67.40 11.70 20.49 32.18 91.31 50.76 -62.76 -41.65 0.19 0.00 99.81 0.02 0.01 0.12 99.79 0.06 0.00 0.00 0.00 70 T H H 62.08 4.04 23.63 27.37 91.73 49.54 -64.62 -41.91 0.38 0.00 99.62 0.04 0.02 0.28 99.57 0.10 0.00 0.00 0.00 71 A H H 16.41 14.42 19.86 35.01 91.79 50.69 -64.09 -42.14 0.58 0.00 99.42 0.05 0.03 0.44 99.17 0.32 0.00 0.00 0.00 72 V H H 12.94 21.17 18.07 38.91 91.78 50.17 -64.21 -41.43 0.87 0.00 99.13 0.06 0.05 0.68 97.99 1.21 0.00 0.00 0.00 73 R H H 114.47 9.41 20.74 30.34 91.28 53.57 -64.47 -34.57 2.81 0.01 97.19 0.15 0.13 2.41 94.60 2.69 0.00 0.00 0.00 74 L H H 89.53 6.44 21.19 27.79 92.21 53.98 -70.41 -29.56 12.00 0.01 87.99 0.31 0.44 11.49 85.62 2.11 0.01 0.00 0.01 75 L H H 47.72 15.06 17.54 32.30 96.28 45.72 -87.73 -22.61 25.63 0.08 74.30 1.29 2.70 21.60 72.96 1.32 0.05 0.02 0.06 76 L C S 32.75 18.05 12.51 30.23 114.72 65.50 -106.69 118.63 97.92 0.32 1.76 20.78 75.15 1.81 1.73 0.18 0.00 0.08 0.27 77 P C C 79.91 5.10 16.56 22.69 113.23 -129.87 -68.18 145.14 88.21 0.39 11.40 61.17 11.99 14.53 9.20 2.63 0.00 0.15 0.32 78 G H H 44.52 3.17 17.07 20.71 118.67 19.92 76.44 -152.73 42.90 0.50 56.60 11.43 15.48 17.55 48.62 6.34 0.07 0.18 0.34 79 E H H 127.80 3.19 17.16 20.91 94.13 -19.90 -66.68 -35.05 14.71 0.24 85.05 4.55 2.85 7.73 75.90 8.70 0.05 0.13 0.10 80 L H H 50.72 12.01 14.82 27.67 92.13 55.14 -64.83 -39.24 7.69 0.24 92.07 3.21 1.17 3.50 83.28 8.59 0.02 0.18 0.05 81 A H H 23.26 14.46 14.13 29.23 92.08 53.71 -64.32 -39.40 5.39 0.18 94.43 2.38 0.76 2.30 86.06 8.31 0.01 0.15 0.03 82 K H H 126.70 3.30 20.57 24.16 92.43 51.63 -66.39 -36.55 8.64 0.31 91.05 2.67 1.23 4.79 82.97 8.02 0.03 0.24 0.07 83 H H H 88.11 6.41 19.11 26.22 94.67 50.33 -71.21 -35.39 14.83 0.63 84.54 4.85 2.30 8.12 76.99 7.07 0.06 0.45 0.17 84 A H H 23.72 15.93 14.56 30.52 95.05 65.15 -65.90 -39.79 22.18 2.00 75.81 12.14 4.11 7.57 69.34 4.96 0.06 1.31 0.52 85 V H H 69.84 9.87 17.42 27.54 94.94 50.71 -69.96 -36.59 27.83 3.25 68.92 15.33 4.86 9.31 62.43 4.95 0.08 2.24 0.80 86 S H H 65.48 4.08 18.16 22.49 96.43 54.66 -74.41 -34.22 37.90 2.38 59.73 17.69 7.27 14.44 53.21 5.09 0.10 1.43 0.78 87 E C H 107.49 6.45 16.88 23.94 97.47 45.43 -75.21 -18.70 57.25 0.78 41.96 10.19 10.66 35.39 38.16 4.76 0.07 0.35 0.41 88 G C T 28.31 11.56 15.56 27.21 99.69 48.30 -51.12 -32.30 66.76 0.66 32.58 18.50 12.44 35.63 28.22 4.55 0.02 0.29 0.34 89 T H H 58.65 10.52 15.75 26.70 96.50 60.83 -70.87 -30.99 46.91 1.69 51.40 31.80 7.76 7.78 46.56 4.64 0.01 0.91 0.53 90 K H H 115.89 4.48 19.43 24.34 95.11 61.34 -67.46 -36.48 33.16 3.39 63.45 22.71 5.68 6.56 57.04 4.91 0.03 2.34 0.72 91 A H H 36.51 9.47 16.29 27.04 93.86 56.71 -66.82 -38.65 24.01 4.23 71.76 17.56 3.72 4.62 64.86 5.11 0.02 3.50 0.60 92 V H H 49.45 12.38 15.50 28.23 94.13 52.76 -67.27 -39.24 18.66 4.62 76.72 13.85 2.87 3.68 70.32 4.60 0.03 4.12 0.53 93 T H H 68.57 5.94 16.86 23.71 94.37 54.08 -68.65 -38.53 19.49 3.88 76.63 14.10 2.89 4.15 70.56 4.38 0.03 3.41 0.49 94 K H H 120.56 3.47 16.89 20.89 94.74 53.05 -70.33 -36.21 22.28 2.55 75.17 14.04 3.72 6.09 69.41 4.29 0.03 1.96 0.45 95 Y H H 99.22 9.19 12.51 22.60 97.50 53.83 -75.98 -30.35 26.17 1.91 71.92 15.45 4.61 7.70 66.61 3.89 0.04 1.22 0.48 96 T H H 74.45 6.74 11.98 19.98 99.13 56.65 -78.21 -25.91 33.16 1.29 65.54 18.21 5.64 10.18 61.71 3.11 0.03 0.69 0.43 97 S H H 80.88 2.49 11.69 15.24 98.60 58.61 -78.31 -13.73 46.95 1.11 51.94 21.89 8.01 17.48 48.50 3.11 0.03 0.51 0.48 98 A C C 75.12 3.74 9.02 14.58 102.18 73.76 -81.25 7.50 69.44 0.67 29.89 46.67 2.61 18.76 29.28 2.03 0.00 0.30 0.36 99 K C C 145.63 3.20 11.80 16.64 105.99 88.18 -83.16 77.20 99.88 0.03 0.09 99.66 0.10 0.15 0.07 0.00 0.00 0.01 0.01