# 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 T C C 86.23 4.95 12.51 19.05 115.28 -167.16 -92.58 136.98 99.93 0.03 0.03 99.87 0.05 0.04 0.02 0.00 0.00 0.01 0.00 1 R C C 158.14 3.39 10.35 15.60 113.97 -144.26 -93.03 126.90 86.00 4.72 9.28 82.47 1.67 2.21 8.42 0.92 0.00 2.34 1.98 2 V C C 89.22 5.67 8.87 16.22 114.29 -148.82 -93.09 130.45 78.66 4.15 17.18 67.13 6.46 3.76 17.16 1.75 0.00 2.60 1.13 3 K C C 133.32 3.40 11.72 16.72 109.62 -140.36 -85.48 124.09 73.21 2.99 23.79 60.92 6.21 4.28 24.18 1.82 0.00 1.79 0.79 4 R H H 141.89 5.28 11.95 18.57 101.77 -140.02 -77.18 -24.42 49.16 1.28 49.56 34.25 7.11 7.02 48.43 2.12 0.01 0.63 0.42 5 G H H 33.59 6.32 12.57 20.30 100.31 53.78 -58.97 -44.09 34.36 0.51 65.13 20.77 6.33 7.39 63.07 2.02 0.01 0.22 0.19 6 Y H H 133.30 2.94 14.52 18.10 93.95 41.82 -66.75 -38.92 14.45 0.34 85.21 8.21 2.85 4.45 82.07 2.12 0.01 0.17 0.11 7 I H H 79.60 4.36 15.27 20.76 93.11 51.19 -65.97 -40.79 8.92 0.29 90.78 5.09 1.56 3.01 88.11 1.97 0.01 0.17 0.08 8 A H H 32.85 8.33 13.20 23.39 92.38 51.56 -64.38 -41.16 7.41 0.20 92.39 4.15 1.18 2.65 89.94 1.91 0.01 0.11 0.06 9 R H H 123.28 3.98 16.42 21.31 92.40 50.81 -65.17 -40.74 7.20 0.14 92.66 3.46 1.12 2.97 90.73 1.59 0.01 0.07 0.05 10 R H H 127.92 2.57 17.51 19.98 92.39 50.63 -65.65 -40.82 6.68 0.09 93.23 3.23 1.04 2.64 91.83 1.18 0.00 0.04 0.03 11 R H H 104.47 6.43 16.36 23.86 92.42 50.50 -65.62 -40.15 7.04 0.09 92.87 3.69 0.95 2.62 91.52 1.15 0.00 0.04 0.03 12 R H H 95.39 9.46 15.41 25.66 92.39 52.30 -64.68 -40.46 5.21 0.07 94.72 2.46 0.70 2.11 93.65 1.03 0.00 0.03 0.02 13 K H H 110.92 2.88 18.53 21.29 92.20 50.80 -65.33 -40.59 5.01 0.07 94.92 2.23 0.68 2.11 93.94 0.99 0.00 0.03 0.02 14 K H H 109.00 3.24 18.47 21.77 92.15 50.22 -65.17 -40.76 5.48 0.07 94.45 2.29 0.64 2.53 93.40 1.08 0.01 0.04 0.02 15 I H H 45.04 11.47 14.51 27.16 92.30 49.85 -64.84 -41.78 3.19 0.05 96.76 1.18 0.41 1.58 95.39 1.38 0.00 0.03 0.01 16 R H H 114.54 7.11 16.80 24.91 91.99 52.00 -63.97 -40.56 3.32 0.05 96.63 0.92 0.35 1.95 94.11 2.61 0.01 0.03 0.01 17 F H H 123.66 2.09 18.81 19.98 92.58 50.02 -65.32 -40.63 6.20 0.07 93.73 1.11 0.59 4.30 89.98 3.92 0.02 0.04 0.02 18 F H H 98.47 5.37 16.90 23.19 92.89 48.83 -67.31 -37.93 10.25 0.10 89.65 1.68 1.21 7.18 85.94 3.85 0.04 0.05 0.05 19 A H H 25.58 13.98 11.45 25.97 93.71 54.77 -68.89 -29.32 19.63 0.20 80.16 4.94 2.89 11.88 71.61 8.43 0.05 0.10 0.11 20 S H H 76.38 3.57 15.39 20.26 92.80 66.00 -68.62 -23.15 38.43 0.26 61.31 5.72 4.12 26.40 42.89 20.51 0.05 0.13 0.18 21 S C T 83.55 1.81 15.65 17.34 97.19 56.56 -88.08 -5.99 53.61 0.51 45.87 9.62 7.00 35.81 26.58 20.32 0.05 0.25 0.38 22 F C C 85.82 11.72 8.76 20.81 112.03 95.19 -87.39 122.66 73.66 2.13 24.20 45.50 13.48 15.00 12.29 11.44 0.01 0.98 1.31 23 R C C 165.66 2.60 12.90 17.08 112.31 -172.29 -99.96 122.31 85.82 4.10 10.07 60.84 10.77 14.03 6.68 3.36 0.01 2.02 2.29 24 G C C 45.94 4.76 11.96 18.25 118.41 36.16 50.05 163.05 87.76 2.75 9.49 46.02 21.80 20.35 4.47 4.70 0.00 1.35 1.31 25 A C C 73.80 4.36 11.21 17.11 107.42 -75.93 -81.15 117.78 81.84 2.10 16.06 49.87 19.16 12.67 8.48 7.63 0.01 0.93 1.25 26 H C C 128.57 4.07 10.80 16.57 105.34 -136.64 -83.37 24.22 63.27 1.29 35.44 35.51 13.61 14.26 19.08 16.19 0.01 0.55 0.78 27 S C H 75.96 3.74 11.53 16.72 101.78 65.44 -76.98 -10.69 52.57 0.72 46.71 18.12 12.16 22.28 26.25 20.37 0.03 0.31 0.47 28 R H H 154.90 3.18 12.54 16.96 101.12 61.73 -85.14 -3.94 48.53 1.19 50.28 19.70 10.57 18.31 32.32 17.85 0.05 0.57 0.63 29 L H H 80.36 6.39 11.74 19.73 104.80 82.46 -83.00 59.49 44.94 1.53 53.53 31.00 9.14 6.22 46.22 6.08 0.01 0.64 0.68 30 T H H 76.50 5.70 13.44 20.40 96.11 94.96 -67.30 -37.84 14.00 0.24 85.76 9.31 2.35 2.93 83.73 1.49 0.00 0.10 0.08 31 R H H 149.69 2.44 16.24 18.97 93.34 53.79 -66.22 -39.32 5.93 0.10 93.97 3.01 0.94 2.14 92.74 1.10 0.00 0.05 0.03 32 T H H 61.09 4.49 16.54 22.09 92.95 50.29 -66.06 -41.39 3.56 0.07 96.37 1.81 0.50 1.34 95.45 0.85 0.00 0.03 0.02 33 I H H 51.36 8.55 15.23 25.36 92.60 50.30 -64.52 -42.32 1.89 0.03 98.08 0.87 0.24 0.75 97.70 0.42 0.00 0.01 0.01 34 A H H 43.38 5.84 17.00 24.22 91.95 50.55 -63.62 -41.78 1.53 0.01 98.46 0.64 0.16 0.62 98.34 0.23 0.00 0.01 0.01 35 Q H H 94.93 3.34 18.88 22.33 91.97 49.94 -65.24 -40.99 0.88 0.00 99.12 0.29 0.08 0.39 99.11 0.12 0.00 0.00 0.00 36 Q H H 81.20 5.81 17.76 24.48 92.19 50.55 -65.51 -40.95 0.43 0.00 99.57 0.11 0.03 0.20 99.58 0.06 0.00 0.00 0.00 37 K H H 93.31 7.55 17.58 25.76 92.18 50.28 -65.14 -41.03 0.37 0.00 99.63 0.08 0.02 0.19 99.64 0.06 0.00 0.00 0.00 38 I H H 84.61 4.51 18.33 23.32 92.15 49.61 -64.63 -41.74 0.42 0.00 99.58 0.07 0.03 0.23 99.60 0.06 0.00 0.00 0.00 39 R H H 132.55 2.91 18.92 21.93 92.05 49.93 -64.63 -41.03 0.49 0.00 99.50 0.08 0.03 0.29 99.51 0.09 0.00 0.00 0.00 40 A H H 39.67 7.26 16.12 24.61 92.24 50.93 -64.28 -41.26 0.85 0.00 99.15 0.13 0.06 0.51 99.10 0.19 0.00 0.00 0.00 41 L H H 78.21 5.86 17.49 24.17 92.65 50.08 -64.86 -40.92 1.50 0.00 98.50 0.25 0.12 0.95 98.27 0.42 0.00 0.00 0.00 42 V H H 76.25 3.67 17.67 21.59 92.54 49.48 -65.64 -41.01 2.92 0.01 97.07 0.49 0.28 1.87 96.64 0.70 0.01 0.00 0.00 43 S H H 52.65 4.33 16.68 21.92 92.76 50.46 -67.10 -37.89 9.39 0.05 90.56 1.76 1.03 6.30 89.30 1.55 0.02 0.02 0.03 44 A H H 45.97 7.40 14.39 23.06 93.08 55.25 -67.94 -34.56 23.89 0.13 75.98 4.40 2.94 16.55 73.33 2.62 0.03 0.05 0.08 45 H H H 107.08 5.05 15.20 21.11 96.29 52.71 -75.58 -26.81 37.93 0.42 61.65 13.24 5.84 19.96 56.91 3.59 0.03 0.16 0.26 46 R H H 142.23 3.16 15.17 18.95 96.12 63.50 -71.32 -32.71 46.97 0.59 52.44 16.60 11.08 19.84 48.71 3.19 0.03 0.22 0.34 47 D C H 73.82 4.87 13.99 20.03 100.44 49.66 -81.32 11.41 57.57 0.35 42.08 33.84 4.75 17.63 40.83 2.61 0.00 0.14 0.21 48 R H H 117.92 6.10 13.15 20.58 93.76 84.66 -65.20 -37.44 17.75 0.10 82.15 7.64 3.15 6.98 79.88 2.25 0.01 0.03 0.06 49 D H H 89.43 2.49 15.84 18.51 92.79 52.87 -65.54 -40.52 11.95 0.06 87.99 4.44 1.73 5.54 86.40 1.82 0.00 0.02 0.03 50 R H H 131.90 2.19 16.41 18.49 92.24 49.84 -65.99 -40.63 5.65 0.03 94.31 2.28 0.84 2.48 93.01 1.37 0.00 0.01 0.02 51 Q H H 81.41 5.35 15.27 21.87 92.27 50.51 -65.18 -41.14 2.97 0.02 97.01 1.21 0.39 1.22 96.53 0.64 0.00 0.01 0.01 52 K H H 95.74 6.16 16.33 23.42 92.02 50.70 -64.13 -41.17 1.95 0.01 98.04 0.68 0.22 0.89 97.80 0.41 0.00 0.00 0.00 53 R H H 121.55 3.14 18.00 21.33 92.12 49.94 -64.72 -41.46 1.19 0.00 98.81 0.33 0.12 0.59 98.70 0.25 0.00 0.00 0.00 54 D H H 72.75 3.45 18.69 22.32 91.98 49.46 -64.62 -41.19 1.05 0.00 98.95 0.25 0.08 0.55 98.92 0.18 0.00 0.00 0.00 55 F H H 75.71 8.55 17.41 26.92 92.17 50.10 -64.25 -41.80 0.57 0.00 99.43 0.11 0.04 0.31 99.43 0.11 0.00 0.00 0.00 56 R H H 94.94 10.34 17.76 28.45 91.77 51.40 -63.32 -41.51 0.27 0.00 99.73 0.04 0.02 0.16 99.72 0.06 0.00 0.00 0.00 57 R H H 128.94 3.66 20.39 24.27 91.67 50.60 -64.49 -41.41 0.22 0.00 99.78 0.02 0.01 0.15 99.77 0.05 0.00 0.00 0.00 58 L H H 74.02 5.14 20.94 26.36 91.89 49.78 -64.64 -41.93 0.15 0.00 99.85 0.01 0.01 0.10 99.85 0.03 0.00 0.00 0.00 59 W H H 49.18 14.90 18.75 33.84 92.00 49.75 -64.09 -42.61 0.10 0.00 99.90 0.01 0.01 0.06 99.91 0.02 0.00 0.00 0.00 60 I H H 43.75 13.49 19.62 33.37 91.85 50.18 -63.57 -42.15 0.07 0.00 99.93 0.00 0.00 0.04 99.94 0.01 0.00 0.00 0.00 61 T H H 71.02 3.62 23.81 26.89 91.90 49.89 -64.56 -41.61 0.08 0.00 99.92 0.00 0.00 0.05 99.92 0.01 0.00 0.00 0.00 62 R H H 92.00 9.26 22.79 32.09 92.03 49.56 -65.18 -41.44 0.13 0.00 99.87 0.01 0.00 0.10 99.87 0.02 0.00 0.00 0.00 63 I H H 12.31 21.42 19.05 40.40 91.98 48.95 -64.68 -43.16 0.14 0.00 99.86 0.01 0.01 0.10 99.87 0.02 0.00 0.00 0.00 64 N H H 58.77 10.63 22.50 33.26 91.43 51.26 -62.83 -41.30 0.18 0.00 99.82 0.01 0.01 0.12 99.84 0.03 0.00 0.00 0.00 65 A H H 44.14 3.67 23.59 27.13 91.25 50.75 -63.60 -41.98 0.21 0.00 99.79 0.01 0.01 0.14 99.79 0.05 0.00 0.00 0.00 66 A H H 15.09 11.93 19.07 32.63 91.57 50.52 -64.29 -42.28 0.37 0.00 99.63 0.02 0.01 0.26 99.61 0.10 0.00 0.00 0.00 67 I H H 13.70 17.54 14.37 32.78 91.96 49.88 -64.18 -41.95 0.81 0.00 99.19 0.10 0.06 0.54 99.05 0.26 0.00 0.00 0.00 68 R H H 142.67 3.77 17.44 22.31 91.61 51.52 -63.51 -41.04 1.57 0.00 98.43 0.17 0.09 1.17 97.66 0.89 0.00 0.00 0.00 69 E H H 137.87 1.92 16.43 18.59 91.12 52.70 -65.91 -29.11 8.32 0.01 91.67 0.22 0.25 8.07 90.53 0.91 0.01 0.00 0.00 70 R C T 113.51 7.79 13.21 22.35 93.96 48.42 -91.91 3.14 74.89 0.02 25.09 0.36 0.99 73.72 23.92 0.99 0.00 0.00 0.02 71 G C T 59.14 1.32 18.08 18.35 94.70 -106.86 75.71 17.99 99.71 0.01 0.28 1.60 1.22 97.02 0.13 0.04 0.00 0.00 0.00 72 V C C 35.85 15.79 8.50 24.07 114.82 142.09 -95.62 129.34 99.10 0.51 0.39 94.41 3.70 1.03 0.14 0.17 0.00 0.19 0.36 73 Y C C 169.45 2.49 17.83 20.80 100.37 -161.31 -95.51 -3.45 98.61 0.61 0.78 66.68 26.83 5.09 0.19 0.59 0.00 0.28 0.34 74 Y C S 82.38 11.47 13.97 26.28 125.31 91.40 -109.98 149.05 97.35 1.32 1.33 32.45 60.40 4.74 0.47 0.70 0.00 0.57 0.68 75 N C C 79.37 5.10 21.23 26.31 117.81 -112.14 -83.09 151.29 97.20 1.03 1.76 91.54 4.54 1.18 1.16 0.41 0.00 0.32 0.84 76 Y H H 53.90 19.87 12.99 32.13 92.29 -118.39 -59.86 -38.51 2.17 0.00 97.82 0.50 0.36 1.05 97.68 0.41 0.00 0.00 0.00 77 S H H 61.37 5.57 19.40 25.77 91.56 56.57 -63.15 -39.74 0.73 0.00 99.27 0.07 0.05 0.48 98.94 0.46 0.00 0.00 0.00 78 K H H 105.46 3.73 21.40 25.01 91.89 49.33 -65.84 -40.64 0.25 0.00 99.75 0.03 0.02 0.15 99.39 0.42 0.00 0.00 0.00 79 F H H 13.11 20.24 16.30 36.75 92.00 50.32 -63.84 -43.63 0.20 0.00 99.80 0.02 0.01 0.11 99.64 0.21 0.00 0.00 0.00 80 I H H 28.08 16.85 18.37 35.17 91.81 49.37 -63.78 -42.59 0.33 0.00 99.67 0.03 0.01 0.22 99.65 0.08 0.00 0.00 0.00 81 H H H 98.11 2.99 22.24 24.47 91.66 50.26 -64.00 -41.53 0.43 0.00 99.57 0.04 0.02 0.30 99.56 0.09 0.00 0.00 0.00 82 D H H 41.95 7.40 19.24 28.22 91.75 50.20 -64.67 -41.28 0.63 0.00 99.37 0.06 0.04 0.42 99.30 0.17 0.00 0.00 0.00 83 L H H 8.90 19.85 13.36 33.76 91.93 50.32 -64.34 -42.10 0.91 0.00 99.08 0.10 0.06 0.64 98.72 0.47 0.00 0.00 0.00 84 Y H H 110.18 8.35 16.11 25.31 92.41 49.41 -64.87 -40.82 1.66 0.01 98.34 0.16 0.10 1.22 97.76 0.74 0.00 0.00 0.00 85 K H H 149.57 1.34 17.00 17.76 91.05 52.00 -65.21 -32.12 9.20 0.02 90.79 0.31 0.40 8.47 90.02 0.76 0.02 0.00 0.01 86 R C T 110.87 7.15 13.73 22.41 94.47 46.25 -92.90 5.27 86.85 0.02 13.13 0.47 1.68 84.45 12.74 0.62 0.00 0.01 0.03 87 Q C T 137.92 2.71 17.90 21.48 93.88 -117.69 60.56 36.00 97.68 0.02 2.30 1.40 2.15 94.32 1.85 0.26 0.00 0.01 0.01 88 L C C 31.41 17.69 12.58 30.28 110.76 146.23 -100.93 107.48 95.80 2.75 1.46 83.72 9.26 2.80 0.59 0.78 0.00 1.59 1.25 89 L C C 86.13 7.91 22.89 31.05 109.53 -153.78 -87.85 113.39 92.05 6.56 1.38 77.77 11.53 2.83 0.63 0.75 0.00 4.15 2.35 90 L C C 17.81 22.97 12.91 35.28 121.06 166.35 -107.36 137.00 89.92 9.34 0.73 74.61 14.77 0.88 0.49 0.28 0.00 4.31 4.66 91 N C C 69.81 5.91 23.31 28.97 122.16 -138.53 -88.84 162.92 97.72 1.71 0.57 94.87 2.89 0.26 0.51 0.07 0.00 0.74 0.66 92 R H H 110.48 13.54 15.88 29.36 91.89 -103.92 -59.97 -36.81 1.33 0.00 98.67 0.17 0.19 0.75 98.75 0.14 0.00 0.00 0.00 93 K H H 120.74 4.63 21.41 26.51 91.69 54.31 -64.30 -41.13 0.51 0.00 99.49 0.04 0.03 0.36 99.43 0.14 0.00 0.00 0.00 94 I H H 31.23 14.62 20.16 35.05 92.12 48.49 -65.07 -42.58 0.26 0.00 99.74 0.02 0.01 0.20 99.61 0.16 0.00 0.00 0.00 95 L H H 8.05 23.48 18.67 41.80 91.26 49.83 -63.37 -42.71 0.06 0.00 99.94 0.00 0.00 0.03 99.94 0.02 0.00 0.00 0.00 96 A H H 22.52 13.15 21.51 35.31 91.43 51.27 -63.28 -41.52 0.09 0.00 99.91 0.01 0.00 0.06 99.92 0.01 0.00 0.00 0.00 97 Q H H 78.22 6.66 25.46 32.50 91.76 50.46 -64.69 -41.38 0.17 0.00 99.83 0.01 0.00 0.13 99.84 0.02 0.00 0.00 0.00 98 I H H 11.45 19.39 20.13 39.65 91.84 49.97 -64.08 -42.40 0.12 0.00 99.88 0.00 0.00 0.09 99.87 0.04 0.00 0.00 0.00 99 A H H 12.77 19.42 17.73 37.05 91.78 52.67 -64.79 -38.04 0.40 0.00 99.60 0.02 0.01 0.33 99.48 0.15 0.00 0.00 0.00 100 I H H 91.37 7.10 21.26 28.49 94.55 46.70 -72.91 -36.95 2.89 0.00 97.11 0.03 0.06 2.87 96.85 0.18 0.00 0.00 0.00 101 L H H 83.93 7.33 19.05 26.96 98.84 36.59 -88.36 -30.55 6.88 0.01 93.12 0.10 0.51 6.14 93.10 0.15 0.00 0.00 0.00 102 N C C 49.21 12.37 15.24 28.28 114.66 16.48 -137.94 85.28 99.72 0.07 0.22 92.28 7.16 0.24 0.21 0.02 0.00 0.02 0.06 103 P H H 64.11 11.78 15.42 28.08 93.40 172.74 -62.79 -34.07 5.98 0.00 94.01 0.39 0.35 5.07 91.25 2.94 0.00 0.00 0.00 104 N H H 98.12 3.47 22.44 26.14 91.79 56.95 -65.14 -36.40 2.58 0.00 97.41 0.12 0.11 2.24 95.16 2.37 0.00 0.00 0.00 105 C H H 13.35 16.05 18.16 35.05 91.87 52.82 -63.93 -42.53 0.50 0.00 99.50 0.08 0.03 0.30 97.94 1.66 0.00 0.00 0.00 106 I H H 12.85 21.10 17.06 38.31 91.60 50.67 -63.40 -42.85 0.24 0.00 99.76 0.04 0.01 0.14 99.24 0.57 0.00 0.00 0.00 107 Y H H 102.52 6.27 22.40 28.93 91.58 50.90 -63.59 -41.97 0.29 0.00 99.71 0.03 0.01 0.18 99.38 0.38 0.00 0.00 0.00 108 M H H 63.54 6.83 20.49 28.31 91.91 50.94 -64.12 -42.34 0.63 0.00 99.37 0.08 0.03 0.44 99.01 0.44 0.00 0.00 0.00 109 I H H 13.90 19.86 15.86 35.88 92.28 49.63 -64.68 -42.60 1.23 0.01 98.77 0.15 0.08 0.93 98.32 0.51 0.00 0.00 0.00 110 Y H H 69.83 13.67 15.79 29.61 93.05 48.45 -66.55 -39.17 2.83 0.02 97.16 0.35 0.24 2.11 96.38 0.91 0.01 0.01 0.00 111 N H H 107.12 2.41 17.28 19.79 95.11 47.33 -74.23 -31.00 12.14 0.02 87.84 0.71 0.69 10.56 85.93 2.07 0.02 0.01 0.01 112 E H H 107.20 5.44 15.31 21.61 98.02 41.99 -81.89 -30.44 28.38 0.05 71.56 1.47 1.63 24.82 69.70 2.32 0.02 0.02 0.03 113 I H H 58.18 13.13 11.76 24.89 100.99 36.42 -93.69 -23.96 46.27 0.30 53.43 13.30 2.22 29.71 52.46 1.98 0.01 0.11 0.22 114 I C C 77.03 11.65 13.08 24.83 104.10 71.79 -83.17 11.41 99.87 0.09 0.04 99.79 0.08 0.04 0.03 0.00 0.00 0.04 0.01