# 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 94.32 6.91 13.08 21.16 106.74 -153.08 -86.71 104.84 99.86 0.05 0.08 99.81 0.06 0.06 0.05 0.00 0.00 0.02 0.01 1 M C H 111.11 3.55 12.57 17.28 96.36 92.55 -69.43 -35.19 52.29 0.69 47.02 44.86 0.92 6.31 45.68 1.62 0.00 0.26 0.34 2 F H H 110.67 6.16 11.22 18.49 94.74 58.13 -67.85 -35.67 23.32 0.22 76.46 12.73 3.40 7.61 73.85 2.21 0.01 0.09 0.11 3 E H H 110.12 3.72 13.45 18.21 93.06 54.86 -65.90 -38.84 9.54 0.08 90.38 4.77 1.36 3.66 87.61 2.53 0.00 0.04 0.04 4 H H H 108.74 2.83 15.13 18.29 92.68 51.71 -66.01 -40.22 4.54 0.05 95.42 1.98 0.64 2.08 93.12 2.13 0.00 0.03 0.02 5 V H H 56.61 7.94 14.42 23.67 92.38 50.64 -65.28 -41.24 2.23 0.02 97.75 0.74 0.27 1.18 96.72 1.08 0.00 0.01 0.01 6 L H H 62.88 9.20 15.42 25.37 91.97 50.59 -64.50 -41.07 1.35 0.01 98.64 0.30 0.12 0.82 98.14 0.61 0.00 0.00 0.00 7 F H H 112.42 3.11 19.15 21.96 92.11 49.67 -64.87 -41.78 1.18 0.00 98.81 0.19 0.09 0.81 98.48 0.43 0.00 0.00 0.00 8 L H H 73.95 5.46 18.91 24.72 91.80 49.46 -64.81 -41.56 1.07 0.00 98.93 0.16 0.08 0.72 98.76 0.28 0.00 0.00 0.00 9 S H H 26.33 12.93 16.06 29.99 91.70 50.95 -63.88 -41.37 1.28 0.00 98.72 0.20 0.08 0.85 98.64 0.23 0.00 0.00 0.00 10 V H H 65.11 7.57 19.53 27.33 91.94 50.20 -64.54 -41.30 0.57 0.00 99.43 0.05 0.03 0.41 99.34 0.17 0.00 0.00 0.00 11 Y H H 122.11 3.69 21.63 24.72 91.75 49.90 -64.19 -42.05 0.26 0.00 99.74 0.02 0.01 0.17 99.68 0.11 0.00 0.00 0.00 12 L H H 53.33 11.86 19.21 31.27 91.72 50.11 -64.52 -41.97 0.20 0.00 99.80 0.01 0.01 0.14 99.76 0.08 0.00 0.00 0.00 13 F H H 63.56 14.16 19.13 33.10 91.93 49.71 -64.81 -41.39 0.25 0.00 99.75 0.02 0.01 0.18 99.72 0.08 0.00 0.00 0.00 14 S H H 52.68 5.59 22.65 27.87 91.86 50.44 -64.40 -41.86 0.37 0.00 99.63 0.02 0.01 0.28 99.60 0.09 0.00 0.00 0.00 15 I H H 76.28 5.83 23.20 28.94 91.67 49.40 -64.78 -42.02 0.29 0.00 99.71 0.01 0.01 0.24 99.63 0.11 0.00 0.00 0.00 16 G H H 9.63 17.18 17.17 34.91 91.59 51.59 -63.67 -42.47 0.39 0.00 99.61 0.02 0.01 0.33 99.42 0.22 0.00 0.00 0.00 17 I H H 64.40 10.27 21.65 32.02 91.53 49.66 -63.52 -42.04 0.58 0.00 99.42 0.03 0.02 0.51 99.10 0.34 0.00 0.00 0.00 18 Y H H 118.22 4.01 23.95 26.86 91.55 49.57 -64.19 -41.71 0.96 0.00 99.04 0.04 0.05 0.86 98.29 0.75 0.00 0.00 0.00 19 G H H 14.49 11.84 17.27 30.46 91.63 51.04 -64.27 -40.44 2.80 0.00 97.20 0.10 0.13 2.60 95.52 1.64 0.00 0.00 0.00 20 L H H 41.93 15.88 15.52 31.36 92.00 51.40 -66.19 -36.49 6.94 0.01 93.05 0.24 0.38 6.41 90.38 2.57 0.02 0.00 0.00 21 I H H 102.86 5.17 19.03 24.40 93.82 47.80 -74.80 -28.91 18.14 0.05 81.81 1.02 1.64 15.46 79.65 2.13 0.04 0.02 0.04 22 T H H 87.49 3.38 18.19 21.37 99.09 42.87 -97.18 -15.90 43.95 0.41 55.64 7.85 8.78 28.15 52.42 2.26 0.08 0.12 0.33 23 S C C 31.97 14.66 9.45 23.99 114.60 91.10 -89.42 129.61 96.92 0.65 2.43 85.04 6.68 5.12 1.95 0.47 0.00 0.24 0.49 24 R C C 177.26 2.07 16.43 19.18 98.12 -170.47 -95.89 -12.56 98.58 0.72 0.69 56.89 38.97 2.84 0.36 0.24 0.00 0.25 0.45 25 N C C 75.72 5.10 15.00 21.73 115.56 95.54 -90.79 128.65 95.68 3.29 1.03 53.34 41.18 0.79 0.84 0.16 0.00 0.41 3.28 26 M H H 99.79 8.76 13.86 23.95 93.14 -145.79 -62.00 -37.08 2.74 0.01 97.25 0.36 0.61 1.56 97.19 0.28 0.00 0.00 0.00 27 V H H 91.47 3.62 18.31 22.27 91.76 53.47 -64.00 -41.37 1.11 0.00 98.88 0.11 0.09 0.76 98.81 0.24 0.00 0.00 0.00 28 R H H 92.99 7.87 19.05 27.67 92.01 47.76 -66.49 -39.54 0.25 0.00 99.75 0.03 0.02 0.15 99.63 0.17 0.00 0.00 0.00 29 A H H 13.76 16.89 15.66 33.15 91.42 52.74 -62.79 -42.39 0.06 0.00 99.94 0.01 0.00 0.03 99.92 0.04 0.00 0.00 0.00 30 L H H 62.03 9.93 21.48 31.57 91.54 50.59 -63.82 -41.40 0.05 0.00 99.95 0.00 0.00 0.03 99.95 0.01 0.00 0.00 0.00 31 I H H 80.40 5.14 24.12 29.31 91.53 49.58 -64.43 -42.17 0.05 0.00 99.95 0.00 0.00 0.03 99.95 0.01 0.00 0.00 0.00 32 C H H 19.49 15.09 19.77 35.57 91.76 50.78 -63.75 -42.46 0.10 0.00 99.90 0.01 0.00 0.06 99.92 0.01 0.00 0.00 0.00 33 L H H 38.93 15.84 21.31 36.72 91.62 50.54 -63.28 -41.64 0.06 0.00 99.94 0.00 0.00 0.04 99.94 0.01 0.00 0.00 0.00 34 E H H 79.80 8.48 22.97 31.65 91.73 51.06 -64.37 -41.41 0.08 0.00 99.92 0.01 0.00 0.05 99.93 0.01 0.00 0.00 0.00 35 L H H 61.05 9.06 22.80 32.23 91.91 49.78 -64.85 -41.91 0.12 0.00 99.88 0.01 0.00 0.08 99.88 0.03 0.00 0.00 0.00 36 I H H 39.16 15.52 21.05 36.17 92.03 49.29 -64.27 -42.59 0.17 0.00 99.83 0.01 0.01 0.11 99.81 0.05 0.00 0.00 0.00 37 L H H 49.08 13.19 21.48 34.65 91.74 49.54 -63.88 -41.77 0.50 0.00 99.50 0.03 0.02 0.38 99.45 0.12 0.00 0.00 0.00 38 N H H 71.00 6.93 23.45 30.60 92.03 50.00 -65.19 -40.64 1.64 0.00 98.36 0.11 0.07 1.30 98.29 0.23 0.00 0.00 0.00 39 S H H 30.30 10.70 21.27 32.67 92.09 51.35 -64.46 -41.58 2.36 0.00 97.63 0.19 0.16 1.82 97.31 0.51 0.00 0.00 0.00 40 I H H 40.53 14.77 20.99 35.57 91.82 49.93 -64.64 -42.12 2.33 0.00 97.67 0.28 0.20 1.70 96.92 0.89 0.00 0.00 0.00 41 N H H 57.38 10.57 21.69 32.45 91.85 51.24 -63.90 -41.24 2.51 0.01 97.49 0.39 0.22 1.77 96.21 1.41 0.00 0.00 0.00 42 L H H 71.39 6.59 22.86 29.73 91.79 50.77 -64.56 -41.45 2.20 0.00 97.79 0.21 0.16 1.67 95.59 2.37 0.00 0.00 0.00 43 N H H 45.53 12.21 20.27 32.81 92.12 50.66 -64.77 -41.21 3.31 0.01 96.68 0.31 0.24 2.57 93.44 3.43 0.00 0.00 0.00 44 L H H 47.07 14.18 19.13 33.19 92.25 50.79 -65.19 -40.43 4.02 0.01 95.96 0.27 0.25 3.28 90.96 5.22 0.01 0.01 0.00 45 V H H 67.66 7.28 20.73 28.47 92.35 50.59 -66.13 -40.39 8.16 0.04 91.81 0.53 0.60 6.74 85.58 6.48 0.03 0.02 0.02 46 T H H 57.70 7.26 19.36 27.14 92.84 51.22 -68.56 -36.72 20.85 0.11 79.04 1.68 1.74 17.08 72.79 6.54 0.07 0.05 0.07 47 F H H 65.35 11.87 17.19 29.47 94.43 49.89 -74.15 -28.68 28.28 0.39 71.33 7.09 4.85 17.03 59.36 11.12 0.13 0.18 0.24 48 S H H 37.13 11.30 14.44 26.66 92.42 66.70 -65.55 -31.59 27.00 0.32 72.68 5.51 3.56 15.81 50.67 24.04 0.07 0.16 0.18 49 D H H 92.06 4.06 16.63 21.53 93.26 59.89 -72.57 -22.01 34.02 0.26 65.73 4.86 3.87 22.22 44.46 24.22 0.06 0.13 0.18 50 L H H 90.71 6.15 14.79 21.91 96.45 56.29 -79.85 -20.60 42.24 0.58 57.17 7.54 7.54 25.83 38.40 19.84 0.14 0.27 0.42 51 F C S 91.80 9.33 11.05 21.41 111.59 58.39 -97.35 113.16 67.88 1.90 30.21 24.07 25.28 20.10 22.44 5.98 0.07 0.64 1.41 52 D C C 98.01 3.38 13.31 17.82 106.67 -116.20 -82.13 70.28 88.87 0.75 10.37 57.43 14.60 16.66 6.98 3.47 0.00 0.33 0.53 53 S C T 73.80 4.48 11.76 17.59 98.75 11.88 -73.39 -15.61 67.16 0.58 32.26 24.23 18.92 25.13 20.17 10.83 0.01 0.22 0.49 54 R C H 151.94 3.52 13.23 17.87 98.59 62.31 -75.81 -14.04 53.95 0.75 45.30 20.16 13.69 21.33 31.24 12.71 0.04 0.31 0.53 55 Q H H 98.23 6.00 13.32 20.60 101.17 61.68 -78.49 -17.49 48.19 1.09 50.72 26.20 9.38 13.64 38.39 11.29 0.03 0.51 0.57 56 L H H 79.84 8.13 13.29 22.37 97.14 65.86 -71.48 -28.63 39.82 0.82 59.36 25.90 6.06 9.34 50.83 7.06 0.01 0.39 0.39 57 K H H 117.94 4.40 17.56 22.77 94.98 60.30 -65.99 -35.53 22.89 0.28 76.83 10.55 3.48 9.63 72.11 3.93 0.02 0.14 0.14 58 G H H 23.79 10.08 15.12 26.31 93.64 51.86 -64.40 -38.21 18.22 0.13 81.65 6.30 2.71 9.53 77.88 3.42 0.02 0.06 0.07 59 D H H 64.55 8.49 17.44 26.62 92.90 52.28 -66.49 -37.06 9.07 0.07 90.86 4.13 1.31 3.85 88.28 2.35 0.00 0.03 0.04 60 I H H 79.39 6.10 19.28 25.67 92.35 51.74 -64.62 -42.32 3.35 0.03 96.62 1.10 0.40 1.73 95.82 0.92 0.00 0.01 0.01 61 F H H 92.87 7.06 19.60 27.31 92.20 51.02 -65.02 -41.03 1.45 0.01 98.53 0.48 0.14 0.73 98.23 0.41 0.00 0.01 0.00 62 A H H 31.74 10.89 17.04 28.90 91.78 51.34 -64.16 -41.28 0.49 0.00 99.50 0.13 0.03 0.25 99.42 0.17 0.00 0.00 0.00 63 I H H 77.48 6.99 20.35 27.59 91.90 50.31 -64.47 -41.92 0.21 0.00 99.79 0.04 0.01 0.12 99.75 0.08 0.00 0.00 0.00 64 F H H 95.84 6.85 20.86 28.02 92.02 49.61 -64.56 -41.89 0.13 0.00 99.87 0.02 0.01 0.07 99.86 0.04 0.00 0.00 0.00 65 V H H 50.62 10.84 19.46 30.58 91.96 49.62 -64.62 -42.52 0.11 0.00 99.89 0.01 0.00 0.06 99.89 0.02 0.00 0.00 0.00 66 I H H 71.39 9.00 20.86 30.19 92.06 48.62 -64.63 -41.76 0.10 0.00 99.90 0.01 0.00 0.06 99.90 0.02 0.00 0.00 0.00 67 A H H 45.05 6.99 21.39 28.48 91.67 49.90 -64.03 -41.98 0.15 0.00 99.85 0.02 0.01 0.09 99.86 0.02 0.00 0.00 0.00 68 L H H 66.59 8.26 21.90 30.49 91.93 49.00 -64.66 -41.84 0.15 0.00 99.85 0.01 0.01 0.09 99.87 0.02 0.00 0.00 0.00 69 A H H 32.87 10.84 20.01 31.16 91.67 51.07 -63.50 -42.19 0.18 0.00 99.82 0.02 0.01 0.10 99.85 0.03 0.00 0.00 0.00 70 A H H 47.72 6.62 22.53 29.48 91.69 49.47 -64.42 -41.74 0.22 0.00 99.78 0.02 0.01 0.13 99.80 0.04 0.00 0.00 0.00 71 A H H 41.95 7.45 21.67 29.24 91.62 50.49 -63.97 -42.36 0.21 0.00 99.79 0.02 0.01 0.13 99.80 0.05 0.00 0.00 0.00 72 E H H 73.91 9.79 21.60 31.44 91.86 49.93 -64.10 -41.22 0.30 0.00 99.69 0.03 0.01 0.20 99.68 0.08 0.00 0.00 0.00 73 A H H 42.20 9.38 20.58 30.04 91.82 50.61 -63.74 -41.35 0.70 0.00 99.30 0.06 0.03 0.49 99.29 0.13 0.00 0.00 0.00 74 A H H 49.15 6.03 21.75 27.75 91.97 50.45 -64.34 -41.80 1.20 0.00 98.79 0.11 0.06 0.85 98.81 0.17 0.00 0.00 0.00 75 I H H 76.62 6.84 22.06 28.98 91.82 49.29 -64.42 -41.79 1.13 0.00 98.87 0.14 0.07 0.73 98.87 0.18 0.00 0.00 0.00 76 G H H 22.35 9.82 19.00 29.31 91.45 50.92 -63.00 -42.23 0.93 0.00 99.07 0.14 0.05 0.55 99.08 0.17 0.00 0.00 0.00 77 L H H 78.33 6.30 20.77 27.48 91.93 49.69 -64.40 -41.23 0.63 0.00 99.37 0.09 0.03 0.38 99.33 0.17 0.00 0.00 0.00 78 S H H 48.49 6.22 20.17 26.19 91.77 51.07 -64.40 -41.89 0.72 0.00 99.28 0.11 0.04 0.43 99.24 0.18 0.00 0.00 0.00 79 I H H 76.13 6.50 20.20 27.34 91.76 49.30 -64.41 -42.01 0.83 0.00 99.17 0.12 0.05 0.52 99.13 0.18 0.00 0.00 0.00 80 L H H 66.50 8.03 18.87 26.96 91.67 49.69 -64.02 -41.94 0.92 0.00 99.07 0.15 0.07 0.54 99.02 0.22 0.00 0.00 0.00 81 S H H 46.73 5.39 18.33 24.61 91.85 50.62 -64.31 -40.90 1.89 0.01 98.10 0.34 0.15 1.17 97.86 0.47 0.00 0.00 0.00 82 S H H 47.12 5.25 17.54 23.59 91.81 50.51 -64.80 -40.66 3.60 0.01 96.39 0.57 0.31 2.44 95.74 0.91 0.00 0.01 0.00 83 I H H 72.81 5.97 16.46 23.27 92.16 49.98 -65.00 -41.45 5.23 0.04 94.74 0.99 0.60 3.43 93.77 1.19 0.01 0.02 0.01 84 H H H 95.50 5.50 15.33 21.61 92.53 50.26 -65.61 -40.10 10.35 0.14 89.51 3.22 1.64 5.69 87.55 1.76 0.02 0.06 0.06 85 R H H 135.67 3.77 15.11 19.60 92.85 51.81 -66.94 -37.58 20.02 0.22 79.76 5.51 2.83 11.75 77.21 2.46 0.03 0.10 0.11 86 N H H 93.97 3.59 14.27 18.77 95.34 49.34 -75.08 -25.80 32.85 0.32 66.83 10.57 4.98 17.60 63.73 2.79 0.03 0.13 0.17 87 R H H 130.04 5.22 12.53 18.97 96.36 60.66 -73.71 -27.60 42.26 0.58 57.16 20.22 8.38 14.45 52.77 3.62 0.02 0.23 0.31 88 K H H 132.67 3.17 13.53 17.75 97.15 59.20 -72.51 -26.47 48.95 0.65 50.39 25.98 8.24 14.89 45.71 4.55 0.01 0.29 0.33 89 S C H 65.01 4.40 12.37 18.11 100.72 57.33 -80.97 -19.59 53.11 0.87 46.02 29.38 9.46 14.53 40.13 5.66 0.01 0.39 0.43 90 T C H 77.85 5.38 11.70 18.43 101.38 62.15 -81.51 -20.49 52.62 1.46 45.92 29.28 11.36 12.58 39.83 5.60 0.03 0.69 0.63 91 R C H 144.77 3.38 12.78 17.45 100.60 65.33 -78.89 -18.00 51.54 2.13 46.33 31.41 10.40 10.56 40.46 5.23 0.03 1.06 0.85 92 I C H 91.88 5.83 11.18 18.44 100.60 61.27 -75.43 -31.27 50.93 1.76 47.31 28.02 10.84 13.08 40.83 5.60 0.03 0.87 0.72 93 N C C 93.02 4.06 12.40 17.80 99.83 56.33 -81.73 -4.32 58.39 1.07 40.54 35.55 8.33 14.52 35.07 5.48 0.01 0.50 0.54 94 Q H H 107.35 4.18 11.05 16.74 96.78 75.86 -71.54 -28.24 46.71 0.74 52.55 21.38 10.42 16.17 40.92 10.31 0.03 0.33 0.43 95 S H H 70.90 2.91 11.16 15.38 96.21 59.52 -71.21 -29.48 44.49 0.63 54.88 14.55 8.78 21.36 40.15 14.43 0.05 0.30 0.38 96 N H H 104.31 2.89 10.41 14.68 98.61 57.76 -78.43 -11.94 46.87 1.12 52.01 17.96 8.58 20.60 36.02 15.63 0.06 0.57 0.58 97 L C H 103.64 4.34 8.81 14.83 98.75 72.06 -75.96 -18.49 52.56 2.79 44.65 24.14 10.61 19.18 31.44 11.75 0.11 1.48 1.28 98 L C C 118.66 2.75 8.50 12.83 101.87 59.70 -85.60 5.21 67.77 3.10 29.13 48.17 3.04 16.94 23.46 5.11 0.00 1.76 1.51 99 N C C 117.76 2.59 11.18 15.20 105.15 62.97 -85.39 61.63 99.92 0.04 0.03 99.80 0.07 0.08 0.02 0.00 0.00 0.02 0.00