# 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 76.06 8.92 12.05 22.28 118.85 -150.99 -93.46 145.69 99.96 0.03 0.01 99.88 0.08 0.01 0.00 0.00 0.00 0.01 0.01 1 T C C 73.35 3.01 15.63 18.95 116.56 -116.01 -76.95 157.45 93.01 1.05 5.94 91.17 0.73 0.91 6.02 0.20 0.00 0.25 0.72 2 Y H H 108.46 10.60 10.23 21.43 93.27 -111.14 -60.29 -38.55 3.33 0.01 96.66 0.98 0.54 1.53 96.51 0.43 0.00 0.00 0.00 3 E H H 121.33 2.26 14.50 17.41 91.78 53.37 -64.52 -39.76 1.20 0.00 98.80 0.26 0.13 0.65 98.56 0.40 0.00 0.00 0.00 4 Q H H 98.34 1.95 15.72 17.37 92.23 49.82 -65.68 -40.36 0.54 0.00 99.45 0.14 0.05 0.28 99.11 0.41 0.00 0.00 0.00 5 L H H 40.52 10.47 12.83 24.99 91.99 50.64 -64.47 -42.16 0.40 0.00 99.60 0.08 0.03 0.21 99.50 0.18 0.00 0.00 0.00 6 Y H H 80.89 10.13 14.31 25.51 91.83 50.72 -63.94 -41.17 0.54 0.00 99.46 0.09 0.03 0.30 99.46 0.12 0.00 0.00 0.00 7 K H H 123.67 1.65 17.95 18.62 91.90 50.91 -64.05 -41.19 0.70 0.00 99.30 0.09 0.04 0.43 99.24 0.19 0.00 0.00 0.00 8 E H H 96.07 3.71 16.58 20.97 92.04 50.06 -64.95 -41.03 1.31 0.00 98.69 0.14 0.08 0.90 98.39 0.48 0.00 0.00 0.00 9 F H H 50.19 14.10 12.19 26.78 92.86 48.95 -66.43 -38.92 3.25 0.00 96.74 0.35 0.22 2.38 95.88 1.17 0.00 0.00 0.00 10 H H H 112.66 6.21 14.74 22.18 92.50 53.56 -68.92 -28.16 15.16 0.02 84.81 1.11 0.94 12.43 84.25 1.24 0.01 0.01 0.02 11 S H H 86.81 1.27 15.12 15.72 96.04 53.72 -83.95 -8.74 44.94 0.11 54.95 3.69 4.39 35.59 54.70 1.50 0.02 0.03 0.08 12 S C C 47.23 10.24 8.13 19.10 116.72 98.75 -82.28 148.43 86.47 0.62 12.91 38.44 37.70 9.93 11.32 1.93 0.00 0.18 0.50 13 K C C 162.14 1.46 14.27 16.02 106.02 -123.55 -81.11 65.93 95.10 0.82 4.08 57.22 29.13 9.00 1.42 2.39 0.00 0.38 0.46 14 S C C 74.20 4.72 12.68 18.88 115.23 -53.43 -86.86 141.46 94.99 2.08 2.94 66.42 18.33 10.19 0.62 2.45 0.00 1.33 0.66 15 F C C 95.80 12.07 9.43 21.52 115.46 -147.90 -101.78 128.26 82.06 16.13 1.82 69.45 9.01 2.52 0.71 1.19 0.00 7.56 9.55 16 Q C C 110.73 4.52 14.07 20.20 120.23 -162.97 -113.75 136.64 89.58 9.87 0.55 73.12 14.97 1.36 0.19 0.40 0.00 7.83 2.13 17 P C C 86.22 6.90 12.36 20.75 111.83 -108.53 -69.04 144.69 94.50 4.29 1.21 66.40 19.74 8.21 0.21 1.17 0.00 3.65 0.61 18 F C C 139.88 4.95 13.74 19.66 101.46 -142.70 -84.57 -17.26 93.86 4.90 1.24 53.17 35.16 5.93 0.26 1.03 0.00 2.86 1.58 19 I C S 57.23 12.81 8.86 21.94 120.61 57.00 -112.07 135.41 90.62 8.78 0.60 43.77 46.73 1.10 0.26 0.32 0.00 3.91 3.92 20 H C C 118.63 2.41 17.10 19.27 112.35 -113.14 -73.96 138.94 96.74 2.85 0.41 96.00 1.10 0.26 0.14 0.15 0.00 1.69 0.66 21 L H G 95.45 9.63 10.07 20.66 91.98 -127.53 -59.33 -33.41 18.69 0.19 81.12 3.10 2.36 12.16 3.62 78.60 0.00 0.12 0.04 22 D H G 119.88 1.13 15.46 16.12 91.36 62.37 -68.81 -20.07 19.61 0.06 80.33 0.94 1.39 15.63 3.34 78.65 0.00 0.04 0.01 23 T H G 62.08 6.69 13.37 21.82 97.15 51.03 -94.44 -6.11 17.24 0.10 82.66 2.02 1.95 12.25 5.04 78.65 0.00 0.06 0.03 24 Q H H 46.18 15.91 11.33 27.04 93.61 90.10 -61.99 -40.10 26.86 0.06 73.08 17.17 6.68 2.33 72.77 1.00 0.00 0.01 0.04 25 P H H 69.61 6.63 17.06 24.64 92.09 55.05 -63.80 -38.65 3.91 0.01 96.08 1.19 0.44 1.97 95.83 0.55 0.00 0.00 0.00 26 K H H 128.14 2.04 20.42 21.56 92.37 50.25 -65.55 -40.52 0.68 0.00 99.32 0.14 0.05 0.39 99.12 0.30 0.00 0.00 0.00 27 F H H 72.16 10.41 18.21 29.26 92.34 48.71 -65.92 -41.09 0.14 0.00 99.86 0.03 0.01 0.07 99.78 0.11 0.00 0.00 0.00 28 A H H 16.95 17.16 15.55 33.07 91.89 52.02 -63.31 -41.98 0.10 0.00 99.90 0.02 0.00 0.05 99.88 0.04 0.00 0.00 0.00 29 I H H 91.50 3.99 22.65 26.46 91.60 49.38 -64.26 -42.10 0.05 0.00 99.95 0.00 0.00 0.03 99.95 0.02 0.00 0.00 0.00 30 C H H 66.67 3.12 23.42 25.71 91.59 49.03 -64.09 -42.36 0.04 0.00 99.96 0.00 0.00 0.03 99.96 0.01 0.00 0.00 0.00 31 G H H 9.38 16.12 17.14 33.98 91.74 50.72 -63.94 -42.08 0.09 0.00 99.91 0.00 0.00 0.06 99.92 0.01 0.00 0.00 0.00 32 L H H 55.86 12.90 19.32 32.24 91.88 50.93 -63.97 -41.63 0.11 0.00 99.89 0.01 0.00 0.08 99.90 0.01 0.00 0.00 0.00 33 I H H 103.82 1.88 24.05 24.07 91.52 49.72 -64.10 -42.21 0.07 0.00 99.93 0.01 0.00 0.04 99.94 0.01 0.00 0.00 0.00 34 V H H 63.40 6.19 21.57 28.24 91.78 48.51 -64.53 -42.23 0.04 0.00 99.96 0.00 0.00 0.02 99.96 0.01 0.00 0.00 0.00 35 T H H 17.66 18.60 15.94 34.67 91.91 50.76 -63.79 -42.27 0.05 0.00 99.95 0.00 0.00 0.03 99.96 0.01 0.00 0.00 0.00 36 L H H 83.47 6.33 21.06 27.89 91.64 50.34 -63.79 -41.45 0.06 0.00 99.94 0.00 0.00 0.04 99.94 0.01 0.00 0.00 0.00 37 A H H 65.76 1.91 22.89 22.96 91.78 49.77 -64.60 -41.69 0.16 0.00 99.84 0.01 0.00 0.12 99.84 0.03 0.00 0.00 0.00 38 V H H 46.08 11.05 18.61 30.32 92.20 49.18 -65.56 -41.57 0.56 0.00 99.44 0.04 0.02 0.42 99.45 0.07 0.00 0.00 0.00 39 L H H 45.61 14.69 17.11 31.75 91.99 51.61 -63.94 -41.86 0.57 0.00 99.43 0.06 0.03 0.37 99.39 0.15 0.00 0.00 0.00 40 S H H 60.39 2.84 21.40 23.55 91.40 50.93 -63.93 -41.71 0.90 0.00 99.10 0.12 0.06 0.59 98.90 0.33 0.00 0.00 0.00 41 S H H 56.23 3.65 20.65 24.20 92.10 49.90 -65.22 -41.20 1.40 0.00 98.59 0.17 0.09 0.96 98.21 0.56 0.00 0.00 0.00 42 A H H 21.53 14.40 14.79 30.00 91.96 51.17 -64.80 -40.95 2.27 0.01 97.72 0.36 0.19 1.54 96.97 0.94 0.00 0.01 0.00 43 L H H 81.52 7.05 17.86 25.68 92.01 50.93 -64.78 -40.05 4.56 0.06 95.38 0.84 0.48 3.13 93.95 1.53 0.01 0.03 0.02 44 F H H 136.80 1.66 19.25 19.68 92.92 50.56 -66.45 -38.45 9.92 0.20 89.88 2.27 1.27 6.51 87.58 2.15 0.04 0.11 0.08 45 A H H 47.58 7.09 14.91 23.32 93.51 51.47 -68.90 -34.57 20.69 0.52 78.79 7.22 3.57 11.12 74.42 3.11 0.06 0.26 0.23 46 V H H 65.43 10.49 12.77 23.85 95.22 55.82 -71.74 -31.04 34.80 0.94 64.27 12.74 6.77 17.15 58.96 3.40 0.08 0.44 0.46 47 G C H 50.09 3.01 14.56 18.38 98.32 54.97 -75.67 -14.42 59.90 1.08 39.02 25.65 12.12 23.01 34.32 3.86 0.03 0.43 0.57 48 S C C 68.90 4.08 11.45 17.02 105.30 79.13 -85.80 18.50 73.46 1.18 25.36 40.71 14.67 17.74 21.22 4.49 0.01 0.50 0.66 49 K C C 151.79 2.27 12.11 15.36 100.70 54.91 -81.41 -8.58 70.08 1.02 28.89 35.71 18.75 15.83 23.15 5.54 0.01 0.40 0.62 50 S C C 70.28 3.76 11.28 16.53 108.84 80.63 -84.29 110.77 67.32 0.85 31.83 34.97 16.68 15.82 25.84 5.84 0.01 0.34 0.50 51 S C C 63.38 3.96 11.91 17.24 105.59 54.96 -81.07 20.12 61.03 0.92 38.04 38.92 9.80 12.03 33.23 5.13 0.01 0.40 0.47 52 Y H H 140.72 3.99 11.39 16.90 95.91 52.60 -67.94 -36.14 29.20 0.67 70.14 18.39 6.27 6.08 65.02 3.67 0.01 0.31 0.25 53 I H H 107.79 2.03 13.91 16.12 93.33 53.34 -66.20 -39.47 15.67 0.63 83.70 9.43 2.79 4.63 78.82 3.74 0.01 0.41 0.17 54 K H H 110.62 3.05 14.29 18.02 92.89 49.77 -66.62 -39.65 11.63 0.59 87.78 6.98 1.80 3.75 82.40 4.47 0.01 0.45 0.14 55 K H H 91.07 7.14 13.10 21.54 92.81 51.77 -65.74 -39.67 9.42 0.47 90.11 5.37 1.36 3.37 84.91 4.51 0.01 0.35 0.12 56 L H H 91.60 3.97 14.94 19.92 92.23 51.41 -64.35 -40.28 6.14 0.21 93.64 2.40 0.84 3.01 89.60 3.90 0.03 0.16 0.06 57 F H H 126.25 1.66 17.11 17.83 92.55 49.60 -65.12 -41.00 6.81 0.22 92.97 2.05 0.86 3.95 89.84 3.04 0.03 0.15 0.06 58 F H H 90.98 5.93 15.94 23.01 92.26 49.08 -65.32 -41.16 5.71 0.16 94.13 1.51 0.62 3.57 92.19 1.94 0.02 0.11 0.05 59 Y H H 74.70 11.13 14.46 26.41 92.19 50.36 -64.82 -41.30 1.54 0.03 98.44 0.49 0.18 0.76 98.12 0.42 0.00 0.01 0.01 60 T H H 72.12 3.75 18.18 22.35 91.81 50.62 -64.12 -41.52 0.90 0.02 99.08 0.28 0.08 0.46 98.88 0.28 0.00 0.01 0.00 61 I H H 96.65 2.22 20.18 21.28 92.15 48.58 -65.09 -41.82 0.77 0.01 99.22 0.16 0.06 0.46 99.03 0.28 0.00 0.01 0.00 62 L H H 59.82 9.05 17.65 27.45 92.37 48.68 -65.91 -41.04 0.75 0.01 99.24 0.13 0.06 0.47 99.13 0.21 0.00 0.01 0.00 63 S H H 33.84 11.56 16.23 28.58 92.25 51.47 -64.41 -41.08 1.38 0.01 98.61 0.17 0.09 0.97 98.57 0.19 0.00 0.00 0.00 64 V H H 84.68 2.86 21.43 23.65 92.05 49.63 -64.85 -41.90 1.22 0.01 98.77 0.15 0.09 0.85 98.72 0.18 0.00 0.00 0.00 65 I H H 85.43 3.78 21.94 25.12 92.00 48.24 -64.72 -42.09 0.78 0.00 99.22 0.11 0.05 0.50 99.18 0.16 0.00 0.00 0.00 66 G H H 14.29 12.30 16.87 30.38 91.93 50.88 -63.36 -41.75 0.60 0.00 99.40 0.11 0.04 0.34 99.35 0.16 0.00 0.00 0.00 67 S H H 45.53 8.09 19.07 28.01 91.92 51.37 -63.95 -40.65 0.50 0.00 99.50 0.06 0.03 0.33 99.32 0.25 0.00 0.00 0.00 68 L H H 93.49 3.16 21.78 24.54 92.01 50.36 -64.57 -41.64 0.48 0.00 99.52 0.04 0.02 0.34 99.29 0.30 0.00 0.00 0.00 69 F H H 89.61 7.72 20.03 27.68 92.42 49.45 -65.67 -40.88 1.06 0.00 98.94 0.10 0.06 0.77 98.62 0.44 0.00 0.00 0.00 70 A H H 40.76 9.90 18.34 28.82 92.29 51.20 -64.42 -41.00 3.55 0.01 96.45 0.30 0.22 2.85 95.97 0.65 0.00 0.00 0.00 71 G H H 31.63 5.82 19.69 26.04 92.54 52.18 -64.05 -41.67 8.81 0.01 91.18 0.52 0.44 7.43 90.82 0.78 0.00 0.00 0.01 72 L H H 78.51 6.07 20.36 26.60 92.63 50.25 -65.33 -41.11 4.92 0.02 95.06 0.69 0.48 3.50 94.37 0.94 0.01 0.01 0.01 73 T H H 49.42 9.42 18.41 28.18 92.48 51.82 -64.59 -41.73 2.59 0.02 97.40 0.60 0.29 1.54 96.66 0.89 0.00 0.01 0.00 74 T H H 60.21 6.59 19.16 26.43 92.39 50.79 -64.62 -41.98 2.03 0.04 97.94 0.49 0.24 1.26 96.93 1.05 0.01 0.02 0.01 75 V H H 74.57 5.03 19.15 24.58 92.41 49.27 -64.65 -42.49 1.84 0.05 98.10 0.38 0.20 1.21 96.99 1.17 0.01 0.04 0.01 76 F H H 90.67 7.90 17.36 25.65 92.32 50.28 -65.05 -41.15 3.51 0.08 96.42 0.65 0.37 2.42 94.75 1.72 0.02 0.05 0.02 77 A H H 52.59 7.26 16.40 24.45 92.45 50.91 -66.84 -36.91 9.81 0.11 90.08 1.30 0.95 7.47 87.99 2.17 0.03 0.06 0.04 78 S H H 65.10 4.72 16.02 21.23 94.11 52.65 -74.16 -25.04 24.92 0.41 74.67 4.08 3.79 17.87 70.55 3.15 0.13 0.20 0.22 79 N C H 84.86 6.68 13.43 21.26 100.19 57.15 -89.08 -0.90 49.32 1.41 49.27 13.11 8.97 28.62 43.11 4.67 0.14 0.70 0.69 80 S C T 68.98 5.90 12.41 19.46 99.47 83.09 -77.39 -11.00 60.45 3.74 35.82 20.45 11.05 30.19 27.54 7.00 0.19 2.01 1.56 81 F C T 145.11 3.11 12.54 16.77 100.78 65.30 -87.37 5.59 68.58 6.06 25.36 20.43 16.55 32.64 17.71 6.71 0.32 3.26 2.39 82 G C C 47.02 5.07 11.34 17.83 105.08 -94.44 71.50 11.02 79.86 7.99 12.15 32.69 18.41 30.48 6.39 4.78 0.05 5.35 1.86 83 V C C 97.69 4.57 9.78 15.99 107.83 107.18 -88.45 81.74 76.09 15.19 8.71 50.59 12.82 13.04 5.00 3.61 0.03 11.49 3.42 84 Y C C 155.50 3.89 10.60 16.23 109.86 -143.92 -92.72 107.83 80.45 15.02 4.54 71.36 2.53 6.21 2.58 1.52 0.00 11.47 4.32 85 V C C 86.57 7.67 11.83 20.64 113.41 -165.22 -100.83 121.10 99.80 0.19 0.01 99.80 0.05 0.01 0.00 0.00 0.00 0.12 0.01