# 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 L C C 72.73 8.13 15.95 24.89 105.76 -141.45 -84.20 88.18 99.31 0.17 0.52 99.18 0.11 0.12 0.48 0.02 0.00 0.07 0.03 1 A H H 45.38 7.17 13.55 22.24 95.11 102.41 -65.72 -39.74 30.12 0.38 69.50 26.14 0.85 3.89 67.35 1.46 0.00 0.19 0.13 2 L H H 81.58 6.53 12.62 20.38 93.61 53.48 -66.37 -39.15 11.37 0.17 88.47 6.20 1.58 4.01 86.15 1.92 0.00 0.09 0.05 3 Y H H 131.43 2.31 14.87 17.45 92.58 51.04 -66.07 -40.17 5.11 0.10 94.79 2.63 0.78 2.00 92.21 2.28 0.00 0.06 0.02 4 E H H 91.61 3.73 15.40 20.10 92.22 51.36 -65.36 -40.50 3.98 0.09 95.93 1.98 0.60 1.66 93.71 1.96 0.01 0.06 0.02 5 I H H 50.14 9.84 12.89 24.25 92.39 51.06 -65.01 -40.96 3.28 0.07 96.65 1.43 0.48 1.49 95.01 1.53 0.01 0.05 0.02 6 R H H 123.08 4.06 15.98 20.94 92.30 51.97 -64.10 -40.45 3.62 0.05 96.32 1.16 0.46 1.98 94.22 2.12 0.01 0.03 0.01 7 K H H 118.88 2.09 17.01 18.77 92.22 50.62 -65.93 -40.06 7.43 0.06 92.51 1.34 0.75 5.11 90.01 2.71 0.02 0.03 0.02 8 Y H H 88.77 7.64 13.97 23.12 93.29 49.45 -68.09 -37.09 14.08 0.15 85.77 3.79 2.00 8.49 82.45 3.10 0.02 0.07 0.08 9 Q H H 77.28 9.99 12.91 23.72 94.15 58.02 -68.17 -32.83 32.23 0.39 67.38 12.82 4.29 15.33 64.61 2.56 0.02 0.17 0.20 10 R C H 162.75 1.97 16.11 18.17 94.86 54.97 -72.86 -25.56 52.19 0.52 47.29 15.90 8.52 27.45 44.64 2.97 0.03 0.20 0.29 11 S C C 60.26 4.25 14.27 19.59 102.99 54.54 -88.50 -13.00 71.71 0.74 27.55 39.68 14.50 16.70 24.72 3.65 0.00 0.26 0.48 12 T C H 62.04 9.97 12.48 23.01 100.66 44.43 -84.03 -23.74 54.97 0.59 44.44 22.62 14.81 18.47 37.03 6.45 0.02 0.22 0.38 13 D H H 89.99 5.68 14.84 21.72 97.15 73.68 -68.26 -15.38 44.26 0.47 55.27 17.00 9.48 18.79 46.12 8.11 0.03 0.19 0.28 14 L H H 81.42 4.69 15.35 21.16 96.09 74.20 -67.91 -35.54 28.24 0.47 71.29 9.95 5.21 13.61 58.55 12.15 0.05 0.24 0.23 15 L H H 55.65 9.60 15.13 25.93 94.67 54.86 -67.60 -38.95 18.21 0.47 81.32 5.36 3.11 9.51 65.08 16.39 0.08 0.29 0.17 16 I H H 42.45 15.04 13.30 28.34 93.52 53.05 -67.35 -37.27 14.49 0.28 85.24 2.63 2.03 8.59 62.04 24.36 0.07 0.17 0.10 17 S H H 66.61 5.34 16.58 22.97 92.02 57.65 -69.72 -23.56 31.26 0.19 68.54 2.70 2.60 23.41 47.63 23.38 0.07 0.10 0.12 18 K C T 133.75 3.16 17.24 20.90 95.94 54.44 -86.60 -10.37 55.00 0.22 44.78 4.46 5.54 43.45 27.02 19.18 0.04 0.10 0.22 19 I C S 37.05 15.78 10.06 25.91 113.82 93.40 -87.88 130.81 90.50 0.31 9.19 34.61 52.33 2.12 10.01 0.57 0.00 0.05 0.29 20 P H H 77.84 4.08 18.86 23.62 93.80 -140.30 -61.00 -34.94 24.18 0.07 75.74 4.29 2.28 17.25 73.37 2.72 0.02 0.03 0.05 21 F H H 65.68 12.96 16.79 29.98 92.83 54.94 -65.90 -35.11 11.82 0.04 88.14 1.88 0.91 8.68 86.02 2.47 0.01 0.02 0.02 22 A H H 21.62 13.92 15.86 30.64 92.05 56.35 -63.15 -39.97 1.55 0.01 98.45 0.54 0.16 0.71 97.21 1.37 0.00 0.00 0.00 23 R H H 127.10 3.56 21.41 24.99 91.73 51.43 -64.82 -40.57 0.75 0.00 99.24 0.22 0.07 0.38 98.75 0.58 0.00 0.00 0.00 24 L H H 60.95 7.58 20.26 28.68 91.98 50.08 -64.72 -41.92 0.62 0.00 99.38 0.15 0.05 0.32 99.20 0.28 0.00 0.00 0.00 25 V H H 19.00 17.81 16.74 34.67 92.00 50.11 -64.07 -42.64 0.38 0.00 99.62 0.07 0.02 0.19 99.60 0.11 0.00 0.00 0.00 26 K H H 93.84 8.48 20.08 29.09 91.64 51.41 -62.96 -41.39 0.47 0.00 99.52 0.07 0.03 0.28 99.50 0.12 0.00 0.00 0.00 27 E H H 98.59 2.58 22.00 23.47 91.70 49.92 -64.38 -41.74 0.95 0.00 99.04 0.11 0.05 0.65 99.01 0.17 0.00 0.00 0.00 28 V H H 32.65 10.78 17.97 30.19 91.96 49.01 -64.61 -41.99 1.45 0.01 98.54 0.23 0.13 0.91 98.33 0.39 0.00 0.00 0.00 29 T H H 22.76 15.64 14.33 30.49 92.01 51.67 -64.35 -40.05 2.44 0.01 97.55 0.39 0.19 1.62 96.52 1.28 0.00 0.00 0.00 30 D H H 92.01 3.24 18.51 22.19 92.23 51.34 -66.53 -36.05 7.34 0.02 92.65 0.57 0.47 6.05 89.83 3.05 0.01 0.01 0.01 31 E H H 121.35 2.49 17.97 20.25 93.37 50.21 -72.69 -30.36 15.61 0.04 84.35 0.99 1.18 13.37 81.84 2.55 0.03 0.01 0.03 32 F H H 67.36 11.90 12.57 25.18 99.84 46.60 -93.37 -7.09 36.96 0.70 62.34 9.15 8.20 21.82 57.15 2.82 0.14 0.24 0.47 33 T C C 59.91 10.34 11.43 22.62 104.53 89.45 -83.68 32.11 75.51 2.47 22.02 45.22 18.57 11.00 19.89 2.83 0.01 0.84 1.64 34 T C C 74.61 4.54 11.80 17.86 111.42 110.79 -85.15 151.03 82.66 1.78 15.56 56.26 11.65 14.07 12.11 3.97 0.00 0.79 1.15 35 K C T 160.01 1.51 11.90 13.98 97.68 -91.66 -72.89 -23.38 81.37 0.78 17.85 20.87 21.46 39.72 10.71 6.34 0.01 0.32 0.57 36 D C T 90.31 4.16 10.22 15.85 104.27 53.65 -94.15 58.84 84.88 0.54 14.58 29.56 18.56 37.43 7.50 6.33 0.00 0.22 0.41 37 Q C C 115.41 4.90 10.05 16.72 98.70 118.51 -72.59 -17.32 70.19 0.77 29.04 30.32 18.63 21.66 16.50 11.98 0.01 0.30 0.61 38 D C C 112.99 1.88 13.09 15.45 97.89 68.24 -75.82 -11.03 66.39 1.20 32.40 29.84 15.36 21.53 19.74 12.25 0.02 0.55 0.72 39 L C C 76.21 8.57 10.75 20.58 104.43 72.51 -90.72 38.48 60.08 4.03 35.88 40.17 9.65 10.00 24.95 11.38 0.02 2.36 1.47 40 R C C 126.16 6.15 15.36 22.81 109.19 127.29 -86.71 106.14 55.59 6.23 38.19 42.11 7.17 6.56 31.56 6.75 0.02 4.03 1.80 41 W C C 85.68 14.28 12.58 26.72 110.35 -125.24 -86.04 119.49 51.69 5.83 42.48 40.13 6.42 5.94 37.22 4.96 0.02 3.63 1.69 42 Q H H 89.30 6.43 17.64 24.86 110.33 -142.46 -84.14 144.39 47.04 1.69 51.27 37.98 4.22 4.39 49.89 2.15 0.00 0.90 0.47 43 S H H 59.10 7.62 15.26 23.84 94.60 -109.75 -63.97 -38.62 14.14 0.20 85.66 8.54 2.35 3.37 84.45 1.13 0.00 0.09 0.06 44 M H H 112.57 2.89 18.76 21.48 92.49 52.28 -65.92 -39.45 2.62 0.02 97.35 1.07 0.37 1.09 96.90 0.55 0.00 0.01 0.00 45 A H H 28.60 9.61 16.27 27.54 92.22 51.17 -64.90 -41.44 1.10 0.01 98.89 0.44 0.12 0.48 98.56 0.40 0.00 0.01 0.00 46 I H H 39.45 13.60 16.52 30.77 92.00 49.84 -64.48 -42.17 0.52 0.00 99.47 0.18 0.05 0.24 99.33 0.20 0.00 0.00 0.00 47 M H H 89.41 4.84 20.64 25.85 91.76 50.56 -63.97 -41.21 0.32 0.00 99.67 0.10 0.03 0.15 99.64 0.08 0.00 0.00 0.00 48 A H H 47.22 4.59 20.45 25.48 91.67 50.74 -63.98 -41.71 0.28 0.00 99.72 0.06 0.02 0.15 99.71 0.06 0.00 0.00 0.00 49 L H H 46.42 12.57 18.34 31.43 91.96 49.95 -64.85 -41.11 0.20 0.00 99.80 0.04 0.01 0.11 99.80 0.04 0.00 0.00 0.00 50 Q H H 68.95 11.35 19.25 30.77 91.89 50.81 -63.80 -41.46 0.15 0.00 99.85 0.02 0.01 0.08 99.87 0.02 0.00 0.00 0.00 51 E H H 106.82 2.85 22.44 24.65 91.84 49.75 -64.61 -41.65 0.16 0.00 99.84 0.02 0.01 0.09 99.86 0.02 0.00 0.00 0.00 52 A H H 44.66 5.66 20.41 26.74 91.88 50.01 -64.38 -41.35 0.19 0.00 99.81 0.02 0.01 0.11 99.83 0.02 0.00 0.00 0.00 53 S H H 24.19 12.99 17.30 31.22 91.74 50.47 -64.61 -41.23 0.26 0.00 99.74 0.03 0.01 0.15 99.77 0.03 0.00 0.00 0.00 54 E H H 88.39 7.20 20.00 27.76 91.87 51.51 -63.95 -40.82 0.19 0.00 99.81 0.01 0.01 0.11 99.84 0.02 0.00 0.00 0.00 55 A H H 58.58 2.84 20.94 23.15 91.68 50.94 -64.31 -41.12 0.13 0.00 99.87 0.01 0.00 0.08 99.88 0.02 0.00 0.00 0.00 56 Y H H 99.55 8.06 19.62 28.21 92.09 49.69 -65.05 -41.65 0.14 0.00 99.86 0.01 0.00 0.09 99.87 0.03 0.00 0.00 0.00 57 L H H 52.27 12.43 17.82 30.68 91.93 49.99 -64.53 -41.76 0.15 0.00 99.85 0.01 0.00 0.10 99.85 0.04 0.00 0.00 0.00 58 V H H 73.57 4.30 20.67 25.16 91.70 50.28 -63.87 -42.04 0.21 0.00 99.79 0.02 0.01 0.14 99.79 0.05 0.00 0.00 0.00 59 G H H 31.34 4.28 20.16 24.92 91.77 50.64 -63.87 -41.53 0.73 0.00 99.27 0.04 0.02 0.57 99.25 0.11 0.00 0.00 0.00 60 L H H 45.42 12.22 17.97 30.88 92.06 50.45 -64.78 -41.62 1.21 0.00 98.78 0.08 0.05 0.92 98.72 0.22 0.00 0.00 0.00 61 L H H 63.80 9.95 18.88 29.40 91.92 50.67 -64.52 -41.53 1.63 0.00 98.36 0.21 0.13 1.07 98.19 0.39 0.00 0.00 0.00 62 E H H 107.86 2.70 22.30 24.15 91.77 50.46 -64.36 -41.35 4.04 0.01 95.95 0.43 0.28 2.91 95.81 0.56 0.01 0.00 0.00 63 H H H 85.92 6.95 20.77 28.24 92.38 47.85 -66.40 -40.18 7.94 0.02 92.04 0.87 0.59 5.77 92.02 0.72 0.01 0.01 0.01 64 T H H 24.17 16.06 16.94 33.22 92.09 51.82 -64.64 -41.50 5.44 0.03 94.54 1.07 0.63 3.31 94.21 0.76 0.01 0.01 0.01 65 N H H 78.02 6.34 21.22 28.05 91.80 51.50 -64.15 -40.67 6.10 0.04 93.86 1.37 0.61 3.79 93.21 0.98 0.01 0.02 0.02 66 L H H 83.35 3.18 22.40 24.89 91.82 50.07 -64.88 -41.92 3.87 0.05 96.08 0.88 0.43 2.49 94.71 1.43 0.01 0.03 0.01 67 L H H 32.84 11.03 17.47 30.13 92.01 50.16 -64.65 -41.72 2.61 0.06 97.33 0.58 0.33 1.68 95.33 2.00 0.01 0.04 0.01 68 A H H 20.87 11.39 14.69 27.94 92.06 51.47 -63.71 -40.86 3.88 0.08 96.04 0.80 0.42 2.60 93.46 2.63 0.02 0.05 0.02 69 L H H 99.84 2.55 18.06 20.37 92.25 49.87 -65.75 -40.37 8.11 0.10 91.80 1.06 0.80 6.19 89.63 2.19 0.04 0.05 0.03 70 H H H 122.32 2.82 16.05 19.32 93.06 48.58 -71.41 -29.47 18.38 0.21 81.41 2.53 2.30 13.95 79.32 1.65 0.06 0.09 0.11 71 A C T 41.92 10.26 10.18 21.42 96.86 58.55 -81.83 -6.69 62.37 0.67 36.96 14.86 9.38 36.71 36.20 2.18 0.03 0.25 0.39 72 K C T 172.15 1.00 15.57 16.05 95.58 -128.19 56.65 28.28 83.37 0.38 16.24 14.35 14.26 54.09 14.21 2.67 0.01 0.16 0.25 73 R C C 124.75 5.28 12.04 19.05 126.39 104.25 -121.52 146.61 87.82 1.10 11.08 34.28 26.10 27.43 8.41 2.73 0.00 0.45 0.60 74 I C C 121.89 4.45 12.52 18.73 99.64 -144.49 -88.76 -11.58 89.83 2.40 7.78 51.25 30.75 7.84 5.68 2.24 0.00 1.22 1.01 75 T C C 83.71 3.10 17.64 21.13 124.80 63.48 -116.83 144.55 89.48 4.73 5.78 60.77 22.95 5.98 3.63 2.21 0.00 3.04 1.42 76 I C C 53.62 17.04 9.90 26.21 111.92 -124.24 -87.36 123.03 89.21 5.10 5.69 71.93 14.59 2.29 4.12 1.88 0.00 2.78 2.41 77 M C C 85.06 4.57 16.84 22.26 124.74 -161.80 -99.73 163.71 86.98 1.13 11.88 80.70 4.84 0.71 12.51 0.31 0.00 0.44 0.49 78 K H H 145.30 2.78 14.52 18.79 91.43 -102.46 -58.31 -39.07 2.42 0.01 97.57 0.57 0.36 1.26 97.21 0.59 0.00 0.00 0.00 79 K H H 128.91 2.23 18.02 20.17 91.55 53.31 -64.09 -39.72 1.15 0.00 98.85 0.25 0.11 0.66 98.46 0.52 0.00 0.00 0.00 80 D H H 21.91 15.60 14.05 30.36 91.83 50.37 -65.13 -41.07 0.48 0.00 99.52 0.13 0.04 0.23 99.16 0.43 0.00 0.00 0.00 81 M H H 45.23 12.77 16.33 29.98 91.70 51.08 -63.58 -41.42 0.20 0.00 99.80 0.05 0.01 0.09 99.71 0.14 0.00 0.00 0.00 82 Q H H 96.08 2.33 22.26 23.25 91.48 50.63 -63.55 -42.15 0.24 0.00 99.75 0.04 0.01 0.14 99.72 0.09 0.00 0.00 0.00 83 L H H 48.09 7.49 18.96 28.06 91.75 50.08 -63.81 -42.26 0.32 0.00 99.68 0.04 0.01 0.20 99.63 0.12 0.00 0.00 0.00 84 A H H 10.57 17.30 13.90 32.03 91.61 51.56 -63.18 -41.64 0.51 0.00 99.49 0.07 0.03 0.32 99.37 0.21 0.00 0.00 0.00 85 R H H 124.70 5.17 17.99 24.20 91.54 51.80 -64.25 -39.90 1.36 0.00 98.64 0.17 0.09 0.94 98.12 0.69 0.00 0.00 0.00 86 R H H 158.23 1.50 17.68 18.49 92.17 51.09 -65.85 -38.50 3.85 0.01 96.14 0.41 0.25 2.86 95.19 1.28 0.00 0.00 0.00 87 I H H 71.39 9.90 13.22 24.05 93.82 49.28 -70.11 -34.59 10.93 0.04 89.03 1.48 0.95 7.93 88.39 1.20 0.01 0.01 0.02 88 R H H 123.65 8.04 11.79 20.78 97.36 52.87 -79.50 -15.52 38.76 0.24 60.99 16.92 1.59 19.28 60.97 0.97 0.00 0.07 0.20 89 G C C 49.56 3.59 15.37 20.02 105.98 -121.13 69.27 4.43 99.94 0.01 0.04 99.45 0.14 0.36 0.03 0.00 0.00 0.00 0.00