# 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 P C C 57.67 9.79 17.18 27.66 108.88 -117.33 -70.60 138.77 99.80 0.10 0.10 99.51 0.21 0.15 0.05 0.01 0.00 0.04 0.03 1 F C C 79.68 12.40 13.32 25.80 99.92 -139.29 -79.19 -4.72 73.82 4.96 21.21 62.82 3.22 6.82 19.78 2.21 0.00 1.89 3.26 2 F H H 105.13 6.93 12.56 20.84 95.95 81.47 -69.07 -34.63 40.56 1.93 57.51 23.64 7.97 10.71 52.99 2.88 0.05 0.89 0.87 3 D H H 85.34 2.98 14.91 18.51 95.12 58.15 -69.55 -31.98 20.17 0.51 79.31 11.27 3.52 7.01 74.61 3.10 0.03 0.28 0.19 4 V H H 47.48 8.48 12.74 23.00 93.70 56.13 -66.97 -39.72 5.75 0.19 94.06 2.08 0.99 3.14 89.77 3.82 0.03 0.13 0.05 5 Q H H 51.19 11.45 11.26 23.73 92.93 53.56 -65.15 -39.61 3.34 0.13 96.52 1.01 0.48 1.97 92.33 4.06 0.02 0.10 0.03 6 K H H 141.41 1.88 14.76 17.10 92.56 52.15 -64.89 -39.06 3.91 0.10 95.98 0.89 0.46 2.53 90.76 5.24 0.02 0.08 0.02 7 R H H 151.06 2.78 13.74 17.55 92.36 52.72 -67.24 -32.64 11.29 0.11 88.60 1.03 0.94 9.25 83.79 4.83 0.05 0.06 0.05 8 L C T 70.44 9.28 11.32 21.88 95.37 45.66 -90.24 -2.21 50.99 0.20 48.81 1.40 2.77 46.08 45.29 4.15 0.07 0.08 0.16 9 G C T 58.32 1.38 17.23 17.87 95.64 -112.69 76.91 18.40 99.42 0.06 0.52 10.16 3.14 86.29 0.24 0.12 0.00 0.03 0.02 10 L C C 48.78 14.06 8.88 23.16 117.48 139.65 -96.35 132.65 97.66 1.63 0.71 92.33 4.69 0.70 0.42 0.20 0.00 0.68 0.99 11 D C C 82.79 3.71 18.17 22.38 108.77 -137.63 -92.34 108.60 96.80 2.14 1.07 95.29 1.17 0.67 0.67 0.18 0.00 0.81 1.21 12 L H H 56.74 14.74 12.20 27.06 95.07 -172.92 -68.35 -30.98 28.72 0.84 70.45 19.01 4.40 7.96 60.32 7.47 0.02 0.39 0.42 13 D H H 83.31 4.94 16.28 22.44 92.67 63.35 -64.44 -37.25 12.87 0.23 86.90 2.19 1.59 8.94 74.33 12.65 0.08 0.14 0.08 14 R H H 124.03 4.50 17.31 22.53 92.85 51.53 -67.17 -38.43 8.07 0.18 91.75 1.45 0.92 5.40 77.67 14.34 0.04 0.13 0.04 15 W H H 66.48 13.68 14.41 28.42 92.97 51.30 -67.15 -40.66 6.66 0.24 93.10 1.77 0.95 3.98 81.44 11.59 0.04 0.18 0.05 16 M H H 70.35 10.96 16.12 27.67 93.20 50.94 -69.61 -36.88 10.54 0.91 88.55 3.56 1.80 6.01 78.76 8.86 0.13 0.64 0.24 17 T H H 72.18 5.35 18.50 24.46 94.45 51.25 -72.77 -33.46 17.56 1.36 81.09 5.45 3.11 10.24 71.87 7.75 0.24 0.92 0.42 18 I H H 73.41 9.52 17.48 27.50 98.44 47.81 -78.49 -25.81 23.80 1.61 74.60 7.00 4.82 13.71 64.74 7.75 0.38 1.00 0.59 19 Q H H 61.74 13.71 16.16 29.70 100.32 67.37 -81.41 -7.66 35.86 2.94 61.21 12.12 7.86 18.68 51.35 6.78 0.36 1.57 1.27 20 S C H 46.89 10.73 16.46 27.74 106.51 68.11 -90.78 39.67 58.90 4.40 36.70 24.68 12.76 23.18 27.70 7.29 0.19 2.08 2.12 21 A C C 41.25 10.32 15.06 26.46 118.21 98.77 -88.15 148.44 75.07 8.80 16.14 39.39 19.78 16.78 9.64 6.03 0.09 4.90 3.38 22 E C C 110.88 5.99 15.06 22.39 115.95 -112.89 -86.16 137.66 62.90 32.24 4.86 43.69 13.31 3.47 3.14 1.87 0.06 11.43 23.04 23 Q C C 58.72 10.70 9.84 21.56 123.70 -146.10 -94.71 160.20 84.04 14.38 1.58 67.45 12.23 3.28 0.62 1.08 0.00 8.18 7.15 24 P C T 103.12 3.37 11.90 16.54 93.90 -95.60 -62.86 -22.21 94.70 0.79 4.52 4.83 12.16 76.94 0.39 4.83 0.00 0.50 0.36 25 H C T 143.66 2.19 11.43 14.45 97.91 42.53 -90.48 5.36 94.66 0.53 4.82 3.29 13.26 77.61 0.37 4.89 0.00 0.31 0.26 26 K C S 142.36 3.46 11.76 16.85 101.31 -100.01 75.36 27.70 85.95 9.00 5.04 21.02 49.83 14.78 0.72 4.49 0.01 4.56 4.60 27 I C C 91.70 5.13 12.05 18.98 118.95 132.05 -97.00 139.21 87.79 11.31 0.90 53.77 31.28 3.29 0.32 0.62 0.00 6.32 4.40 28 P C C 71.35 7.55 13.80 22.73 113.07 -103.45 -66.20 147.64 77.72 20.04 2.24 58.44 13.66 3.87 1.06 1.23 0.00 7.40 14.33 29 G C C 25.19 11.58 13.00 25.16 121.05 -130.00 -83.67 176.74 90.18 5.66 4.16 68.57 14.78 5.64 1.92 2.19 0.00 1.91 4.98 30 R C T 143.12 5.42 19.15 25.30 93.69 -94.15 -67.63 -23.50 93.54 0.63 5.84 2.46 9.41 81.99 2.70 2.63 0.01 0.31 0.49 31 C C T 19.24 18.29 13.37 31.83 96.78 51.41 -95.81 4.14 93.83 0.17 6.00 4.70 5.01 84.64 3.54 1.90 0.00 0.08 0.13 32 H H H 65.61 12.46 15.91 29.14 92.73 98.82 -59.57 -41.97 3.06 0.01 96.93 1.30 0.40 1.15 96.51 0.63 0.00 0.00 0.00 33 A H H 61.19 2.99 22.40 24.73 91.41 52.14 -64.21 -39.88 0.49 0.00 99.51 0.07 0.03 0.28 99.36 0.26 0.00 0.00 0.00 34 F H H 47.05 13.39 19.28 33.09 92.15 49.76 -65.58 -41.40 0.18 0.00 99.81 0.02 0.01 0.11 99.65 0.20 0.00 0.00 0.00 35 E H H 25.49 19.30 17.57 36.48 91.88 51.69 -63.43 -41.86 0.08 0.00 99.92 0.01 0.00 0.04 99.89 0.05 0.00 0.00 0.00 36 K H H 100.37 6.39 22.89 29.57 91.73 51.08 -63.74 -41.07 0.08 0.00 99.92 0.00 0.00 0.05 99.91 0.02 0.00 0.00 0.00 37 E H H 85.33 6.73 23.22 30.21 91.75 50.42 -64.73 -41.17 0.13 0.00 99.87 0.00 0.00 0.10 99.86 0.03 0.00 0.00 0.00 38 W H H 26.90 19.52 19.13 38.36 91.97 50.31 -64.41 -42.67 0.15 0.00 99.85 0.00 0.00 0.12 99.79 0.07 0.00 0.00 0.00 39 I H H 43.12 14.24 21.19 35.30 91.70 50.34 -63.69 -42.09 0.27 0.00 99.73 0.02 0.01 0.22 99.59 0.17 0.00 0.00 0.00 40 E H H 103.00 3.61 25.29 28.60 91.64 50.29 -64.49 -40.70 1.44 0.00 98.56 0.07 0.05 1.28 97.95 0.65 0.00 0.00 0.00 41 C H H 22.77 12.72 19.39 33.23 92.35 50.85 -65.64 -39.83 4.34 0.01 95.65 0.26 0.23 3.77 93.37 2.35 0.01 0.00 0.00 42 A H H 17.36 17.09 17.11 34.35 92.01 53.88 -65.75 -34.15 9.45 0.09 90.46 1.22 0.98 7.22 83.55 6.90 0.05 0.04 0.05 43 H H H 105.89 7.01 20.03 27.54 93.27 55.10 -70.03 -25.16 22.14 0.26 77.61 1.93 2.08 17.75 68.66 9.09 0.19 0.13 0.16 44 G H H 39.20 6.72 17.77 25.23 99.70 56.95 -74.26 -22.50 36.21 0.60 63.18 3.78 4.47 27.31 54.91 8.57 0.29 0.29 0.38 45 I C T 70.75 11.79 12.50 24.63 106.05 58.53 -94.37 47.06 62.33 3.49 34.18 7.15 13.70 40.26 27.15 6.77 0.92 1.56 2.49 46 G C T 51.73 3.50 15.31 19.70 103.68 -30.67 80.51 0.96 79.80 1.03 19.17 12.13 14.82 52.50 13.32 5.97 0.03 0.47 0.76 47 G C T 53.76 3.21 15.20 19.12 100.94 -33.67 65.15 -32.27 78.72 0.99 20.29 11.91 29.26 38.70 11.32 7.57 0.03 0.41 0.80 48 I C S 88.34 7.21 13.70 22.04 106.28 49.75 -94.40 33.93 73.22 3.86 22.92 13.22 31.61 29.12 14.78 6.99 0.23 1.70 2.35 49 R C C 120.57 6.03 18.08 24.69 100.88 -113.14 -62.37 62.53 73.88 3.68 22.44 45.94 9.54 18.01 17.43 5.32 0.02 1.83 1.92 50 A H H 15.40 17.37 13.30 30.78 95.03 110.21 -62.63 -40.55 19.96 0.84 79.20 9.62 3.82 7.73 63.97 13.96 0.07 0.48 0.35 51 E H H 84.19 11.53 17.51 29.03 92.78 53.88 -64.18 -37.90 10.66 0.34 89.00 2.40 1.57 6.32 70.88 18.44 0.06 0.23 0.11 52 K H H 122.30 2.59 21.36 23.26 93.00 50.81 -67.84 -37.87 8.79 0.29 90.92 1.83 1.24 5.22 71.79 19.60 0.05 0.21 0.08 53 E H H 72.26 9.39 18.10 28.17 93.73 50.56 -71.69 -33.11 16.13 0.57 83.29 3.32 2.86 9.99 68.23 14.81 0.20 0.32 0.26 54 C H H 12.10 19.87 11.38 30.88 96.80 53.25 -82.08 -13.58 47.12 1.29 51.59 16.45 7.94 24.16 39.78 10.10 0.13 0.58 0.88 55 K H H 115.79 5.66 17.35 24.23 93.78 82.98 -63.36 -38.94 42.68 0.85 56.48 10.82 7.47 24.23 39.12 17.29 0.13 0.39 0.54 56 I H H 105.63 3.27 17.72 21.22 93.81 49.79 -69.18 -35.02 42.74 0.49 56.76 4.23 6.94 29.99 39.62 18.36 0.26 0.24 0.36 57 E H H 76.16 10.61 15.45 26.55 98.73 40.77 -89.07 -18.25 39.68 0.60 59.72 6.71 7.54 24.36 40.50 19.99 0.20 0.29 0.40 58 F H H 69.60 14.86 14.71 28.80 97.75 46.58 -66.04 -25.20 38.40 0.79 60.80 7.96 6.49 23.19 38.55 22.77 0.17 0.37 0.50 59 D H H 90.16 5.23 19.34 25.10 95.74 72.91 -70.11 -17.02 45.41 0.69 53.90 8.36 6.84 29.23 32.95 21.71 0.14 0.34 0.44 60 D H H 51.71 10.29 17.70 28.69 101.04 53.46 -89.96 3.79 46.25 0.89 52.86 26.70 6.89 13.64 37.31 14.47 0.02 0.40 0.56 61 F H H 40.54 17.35 15.95 33.08 94.51 98.38 -64.43 -38.47 11.09 0.14 88.77 4.65 2.29 4.70 85.61 2.59 0.03 0.06 0.06 62 V H H 66.03 8.25 21.11 29.66 92.10 52.52 -64.23 -41.72 4.17 0.04 95.79 0.91 0.57 2.65 93.40 2.42 0.01 0.02 0.01 63 E H H 69.42 6.22 20.98 28.01 92.01 50.06 -64.44 -41.98 2.78 0.02 97.20 0.51 0.30 1.82 94.18 3.17 0.00 0.01 0.00 64 C H H 18.76 13.35 17.39 32.09 91.69 49.78 -64.27 -41.93 3.98 0.02 96.01 0.55 0.35 2.78 92.41 3.89 0.01 0.01 0.01 65 L H H 50.64 11.00 18.95 30.65 91.94 49.56 -65.86 -39.88 14.42 0.05 85.54 1.00 1.04 12.05 82.48 3.36 0.02 0.02 0.03 66 L H H 74.07 6.62 19.58 26.82 92.21 51.20 -67.76 -38.10 25.94 0.11 73.95 3.16 2.73 20.03 71.82 2.11 0.04 0.04 0.08 67 R H H 108.34 7.20 18.73 26.57 92.87 53.45 -65.33 -40.65 7.13 0.04 92.83 2.34 1.15 3.23 92.73 0.52 0.00 0.02 0.01 68 Q H H 82.87 6.12 19.34 25.95 92.46 51.33 -65.34 -41.25 1.42 0.01 98.57 0.39 0.15 0.73 98.43 0.29 0.00 0.00 0.00 69 K H H 76.16 7.06 17.67 25.90 92.03 50.20 -64.67 -41.37 0.57 0.00 99.43 0.13 0.04 0.31 99.27 0.25 0.00 0.00 0.00 70 T H H 55.66 6.74 17.87 25.73 92.01 50.24 -64.69 -41.64 0.44 0.00 99.56 0.09 0.03 0.24 99.48 0.16 0.00 0.00 0.00 71 M H H 88.79 4.49 18.27 23.45 91.94 50.03 -64.47 -41.43 0.37 0.00 99.63 0.05 0.02 0.22 99.63 0.08 0.00 0.00 0.00 72 K H H 115.19 3.15 18.86 22.18 91.76 50.08 -64.77 -41.40 0.38 0.00 99.62 0.06 0.02 0.21 99.66 0.05 0.00 0.00 0.00 73 R H H 106.32 6.26 17.53 24.58 91.84 50.39 -64.33 -41.36 0.25 0.00 99.75 0.03 0.01 0.15 99.77 0.04 0.00 0.00 0.00 74 L H H 68.71 6.21 17.24 24.65 91.72 50.07 -63.91 -41.73 0.13 0.00 99.87 0.01 0.01 0.08 99.88 0.02 0.00 0.00 0.00 75 S H H 51.75 3.00 18.79 21.80 91.38 50.47 -63.70 -41.34 0.12 0.00 99.88 0.01 0.00 0.07 99.89 0.01 0.00 0.00 0.00 76 A H H 43.11 4.14 17.93 23.08 91.56 50.35 -63.64 -41.64 0.09 0.00 99.91 0.01 0.00 0.05 99.93 0.01 0.00 0.00 0.00 77 I H H 62.04 7.44 16.72 25.37 91.95 49.41 -64.79 -42.09 0.12 0.00 99.88 0.01 0.00 0.08 99.90 0.01 0.00 0.00 0.00 78 K H H 100.13 4.79 17.83 23.39 91.60 50.35 -63.89 -40.92 0.17 0.00 99.83 0.01 0.00 0.11 99.85 0.02 0.00 0.00 0.00 79 R H H 135.29 1.87 19.46 20.25 91.91 49.99 -64.56 -41.80 0.12 0.00 99.88 0.01 0.00 0.08 99.90 0.01 0.00 0.00 0.00 80 Q H H 78.33 4.76 17.99 23.52 91.72 49.70 -64.57 -41.12 0.11 0.00 99.89 0.01 0.00 0.07 99.90 0.02 0.00 0.00 0.00 81 R H H 82.40 9.35 15.88 26.26 91.97 50.42 -64.43 -41.02 0.16 0.00 99.84 0.01 0.00 0.11 99.85 0.02 0.00 0.00 0.00 82 D H H 73.21 3.43 17.93 21.70 91.42 50.28 -63.94 -40.81 0.22 0.00 99.78 0.02 0.01 0.14 99.80 0.03 0.00 0.00 0.00 83 K H H 106.80 1.91 18.02 19.02 91.64 50.21 -64.46 -41.09 0.30 0.00 99.70 0.03 0.02 0.21 99.70 0.05 0.00 0.00 0.00 84 L H H 47.41 6.15 13.57 21.99 91.70 50.14 -64.58 -40.93 0.56 0.00 99.43 0.06 0.03 0.40 99.35 0.16 0.00 0.00 0.00 85 I H H 68.80 6.89 11.83 20.48 92.08 50.00 -64.47 -41.69 0.90 0.00 99.10 0.10 0.06 0.66 98.71 0.47 0.00 0.00 0.00 86 K H H 155.12 1.09 13.37 14.26 90.94 52.17 -65.09 -32.07 4.50 0.01 95.50 0.15 0.17 4.17 94.96 0.53 0.01 0.00 0.00 87 E C T 130.03 1.51 11.97 13.74 92.00 52.75 -84.62 -4.42 75.80 0.02 24.18 0.31 1.06 73.64 24.27 0.70 0.00 0.00 0.02 88 G C T 59.19 1.56 11.41 14.03 95.14 -113.18 78.83 11.35 99.66 0.01 0.33 0.87 2.16 96.77 0.14 0.05 0.00 0.00 0.01 89 K C S 136.00 2.21 12.69 15.86 97.21 122.30 -87.25 -12.99 99.16 0.58 0.25 46.71 50.21 2.28 0.08 0.15 0.00 0.20 0.37 90 Y C C 80.75 11.90 8.40 20.68 126.29 44.09 -123.71 141.97 96.94 2.67 0.38 55.40 39.48 1.98 0.12 0.24 0.00 0.83 1.93 91 T C C 91.55 2.67 16.06 19.70 120.57 -158.08 -112.83 139.12 98.62 1.32 0.06 83.77 14.69 0.23 0.02 0.03 0.00 0.49 0.76 92 P C C 78.49 7.43 11.80 20.77 116.41 -103.32 -65.56 148.47 99.67 0.29 0.04 89.29 10.21 0.20 0.01 0.02 0.00 0.11 0.16 93 P C C 58.96 7.92 10.10 19.83 115.24 -103.45 -64.76 151.52 97.75 0.20 2.05 90.29 5.50 1.87 0.49 1.62 0.00 0.08 0.15 94 P C C 115.88 1.49 12.55 14.48 95.17 -104.31 -63.94 -23.40 82.35 0.77 16.88 52.38 13.37 14.59 2.64 16.17 0.00 0.36 0.48 95 H C C 129.16 3.44 10.54 15.46 108.98 56.42 -91.08 66.35 73.34 3.35 23.31 42.22 14.78 15.84 4.04 19.80 0.00 1.66 1.66 96 H C C 99.03 8.14 8.64 17.82 107.10 72.40 -89.41 99.67 74.85 5.46 19.69 52.53 10.18 11.26 4.35 16.15 0.00 2.98 2.56 97 L C C 115.25 3.57 10.75 15.83 106.72 116.19 -92.50 49.73 86.46 3.97 9.57 35.80 16.55 34.97 2.67 6.06 0.01 1.90 2.05 98 G C T 49.04 3.88 9.83 15.23 115.62 -68.14 89.68 166.23 92.55 1.74 5.71 29.39 25.07 38.38 1.09 4.39 0.00 0.81 0.87 99 K C C 156.26 1.98 9.66 13.00 110.41 -91.79 -94.47 112.16 93.90 2.38 3.72 57.18 28.89 7.60 0.99 2.71 0.00 0.96 1.67 100 E C C 138.82 2.32 8.78 13.01 115.83 85.15 -89.88 140.39 96.22 2.10 1.69 66.12 24.25 5.60 0.43 1.31 0.00 0.88 1.42 101 D C C 107.78 2.45 8.93 13.23 114.22 -108.56 -82.22 132.24 98.92 0.87 0.21 73.43 24.51 1.03 0.06 0.13 0.00 0.37 0.46 102 P C C 102.12 3.39 7.88 13.11 108.06 -107.79 -70.14 139.76 99.15 0.64 0.21 85.50 11.61 2.01 0.05 0.16 0.00 0.29 0.39 103 R C C 171.55 1.92 8.21 11.97 117.57 -140.74 -99.03 136.12 99.35 0.62 0.03 97.11 2.24 0.13 0.01 0.01 0.00 0.23 0.27 104 P C C 103.47 2.65 10.78 15.09 111.36 -97.30 -67.82 145.95 99.93 0.06 0.01 99.65 0.24 0.06 0.00 0.00 0.00 0.03 0.01