# 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 S C C 62.24 4.87 14.27 20.14 109.07 -127.67 -83.48 143.43 99.81 0.03 0.16 99.68 0.09 0.09 0.11 0.01 0.00 0.01 0.01 1 R H H 144.27 4.27 11.92 17.59 96.05 57.42 -68.21 -32.40 34.02 0.24 65.74 26.26 1.47 6.20 64.09 1.77 0.00 0.09 0.12 2 K H H 122.49 4.41 12.71 18.55 93.55 58.38 -65.62 -39.80 16.17 0.15 83.68 7.44 2.74 6.42 80.53 2.73 0.01 0.07 0.07 3 E H H 113.58 3.33 14.76 18.88 93.17 51.49 -66.38 -39.04 10.55 0.11 89.33 4.80 1.67 4.34 85.78 3.30 0.01 0.06 0.05 4 S H H 55.36 3.66 15.75 20.21 92.96 51.11 -65.97 -39.74 9.24 0.10 90.66 4.21 1.39 3.87 87.75 2.69 0.01 0.05 0.04 5 Y H H 87.65 8.08 16.24 25.39 92.37 50.73 -65.71 -40.77 5.28 0.04 94.68 1.93 0.73 2.50 93.60 1.21 0.00 0.02 0.02 6 S H H 35.11 9.74 16.23 27.25 92.01 52.36 -64.47 -40.84 4.05 0.03 95.92 1.25 0.42 2.16 95.54 0.60 0.00 0.01 0.01 7 I H H 79.49 4.62 19.29 24.28 91.97 50.57 -64.50 -41.95 1.81 0.01 98.19 0.29 0.14 1.25 98.07 0.24 0.00 0.00 0.00 8 Y H H 104.86 5.02 20.11 25.45 91.88 50.21 -64.37 -42.76 0.54 0.00 99.45 0.09 0.04 0.32 99.47 0.08 0.00 0.00 0.00 9 V H H 35.29 12.72 17.83 31.31 91.95 49.46 -64.14 -42.77 0.17 0.00 99.83 0.02 0.01 0.10 99.84 0.03 0.00 0.00 0.00 10 Y H H 74.64 11.52 17.98 30.06 91.93 50.39 -64.14 -41.38 0.09 0.00 99.91 0.01 0.00 0.05 99.92 0.02 0.00 0.00 0.00 11 K H H 107.38 3.18 21.31 23.95 91.93 50.25 -64.64 -41.47 0.15 0.00 99.85 0.01 0.00 0.10 99.86 0.02 0.00 0.00 0.00 12 V H H 49.72 6.67 18.70 26.66 91.82 49.06 -64.43 -42.24 0.25 0.00 99.75 0.01 0.01 0.18 99.75 0.04 0.00 0.00 0.00 13 L H H 24.13 14.43 14.00 29.53 91.84 50.37 -64.43 -40.31 0.39 0.00 99.61 0.03 0.02 0.29 99.55 0.11 0.00 0.00 0.00 14 K H H 104.23 6.91 15.36 23.43 92.03 52.83 -65.06 -37.13 1.78 0.00 98.22 0.08 0.07 1.55 97.92 0.37 0.00 0.00 0.00 15 Q H H 128.96 1.45 17.01 17.64 93.16 49.65 -69.50 -37.13 4.65 0.00 95.35 0.13 0.19 4.27 95.05 0.35 0.00 0.00 0.00 16 V H H 79.55 5.49 14.46 21.10 98.80 37.65 -86.09 -34.07 8.21 0.02 91.77 0.32 1.01 6.67 91.78 0.19 0.02 0.00 0.01 17 H C C 67.74 9.14 10.14 20.83 112.12 23.52 -132.92 71.63 99.29 0.20 0.51 62.31 36.10 0.81 0.43 0.09 0.00 0.04 0.21 18 P C T 93.05 4.42 11.13 17.97 94.53 169.30 -63.22 -25.80 84.76 0.20 15.03 12.95 6.14 65.15 2.89 12.62 0.00 0.10 0.14 19 D C T 129.71 0.64 14.35 13.47 95.54 54.79 -84.02 2.47 81.48 0.18 18.34 6.35 8.35 66.14 4.45 14.45 0.00 0.09 0.15 20 T C C 57.20 9.34 10.71 21.16 100.38 89.13 -90.30 -3.81 81.72 0.59 17.70 31.73 30.38 19.99 6.06 11.03 0.00 0.20 0.60 21 G C C 40.53 4.24 16.75 21.92 104.15 -125.77 78.89 8.47 85.38 0.95 13.67 49.80 22.31 13.23 10.64 2.96 0.00 0.33 0.73 22 I C H 59.98 12.54 12.87 25.79 99.59 120.10 -78.57 -17.82 54.75 0.99 44.26 39.68 8.46 6.10 42.66 2.21 0.00 0.33 0.56 23 S H H 54.75 7.17 15.63 23.90 95.48 81.94 -66.99 -43.77 20.88 0.23 78.89 13.73 3.15 4.52 76.73 1.66 0.00 0.09 0.10 24 S H H 78.56 1.93 17.84 19.30 93.14 44.30 -67.13 -38.94 4.59 0.03 95.37 1.64 0.76 2.15 94.14 1.28 0.00 0.02 0.01 25 K H H 126.31 2.47 18.20 20.63 92.66 48.65 -67.09 -40.37 2.54 0.02 97.43 0.81 0.33 1.30 96.57 0.96 0.00 0.01 0.01 26 A H H 22.03 12.47 14.06 27.81 92.42 50.29 -65.20 -41.58 1.69 0.01 98.29 0.52 0.18 0.86 97.85 0.58 0.00 0.00 0.00 27 M H H 76.26 8.31 16.81 26.20 92.00 51.54 -63.50 -41.14 0.75 0.00 99.24 0.20 0.07 0.37 99.15 0.21 0.00 0.00 0.00 28 G H H 38.39 2.40 19.41 21.13 91.67 51.38 -63.79 -41.89 0.78 0.00 99.21 0.15 0.05 0.46 99.17 0.17 0.00 0.00 0.00 29 I H H 83.54 4.30 19.11 23.81 92.02 48.97 -65.25 -41.90 0.60 0.00 99.40 0.10 0.04 0.35 99.37 0.14 0.00 0.00 0.00 30 M H H 55.14 11.94 16.07 28.74 92.07 50.15 -64.46 -41.52 0.52 0.00 99.48 0.10 0.03 0.29 99.46 0.12 0.00 0.00 0.00 31 N H H 78.71 5.63 18.32 24.77 91.86 51.04 -63.89 -40.26 0.79 0.00 99.21 0.13 0.04 0.48 99.20 0.14 0.00 0.00 0.00 32 S H H 62.02 2.20 19.64 20.86 91.94 50.59 -65.06 -41.19 1.16 0.00 98.84 0.13 0.06 0.80 98.81 0.19 0.00 0.00 0.00 33 F H H 88.62 6.43 18.26 25.63 92.16 49.41 -65.15 -41.81 1.13 0.00 98.86 0.15 0.07 0.76 98.81 0.20 0.00 0.00 0.00 34 V H H 43.91 11.06 16.14 28.26 91.98 50.17 -64.31 -42.03 0.80 0.00 99.19 0.16 0.06 0.46 99.20 0.12 0.00 0.00 0.00 35 N H H 82.90 3.54 19.03 22.81 91.89 50.75 -64.07 -40.80 0.90 0.00 99.09 0.17 0.06 0.53 99.12 0.11 0.00 0.00 0.00 36 D H H 78.08 2.54 19.61 21.50 92.03 50.12 -65.11 -41.02 0.95 0.00 99.05 0.15 0.06 0.61 99.06 0.12 0.00 0.00 0.00 37 I H H 53.94 9.30 17.23 27.75 91.96 50.07 -64.50 -42.51 0.49 0.00 99.51 0.07 0.03 0.30 99.52 0.09 0.00 0.00 0.00 38 F H H 77.95 10.30 16.81 27.84 91.75 50.55 -63.85 -41.30 0.27 0.00 99.73 0.04 0.01 0.16 99.72 0.08 0.00 0.00 0.00 39 E H H 116.96 2.30 19.97 21.80 91.80 50.34 -64.59 -40.98 0.33 0.00 99.67 0.04 0.02 0.21 99.63 0.10 0.00 0.00 0.00 40 R H H 127.93 3.28 19.83 23.02 91.98 49.14 -65.42 -41.40 0.75 0.00 99.25 0.07 0.04 0.53 99.20 0.16 0.00 0.00 0.00 41 I H H 42.42 12.61 16.64 30.03 92.31 48.02 -65.73 -41.61 1.57 0.01 98.42 0.21 0.12 1.04 98.40 0.21 0.00 0.00 0.00 42 A H H 44.42 7.44 17.89 26.49 91.74 51.14 -63.33 -41.16 3.19 0.01 96.79 0.53 0.26 2.06 96.73 0.41 0.00 0.00 0.00 43 G H H 37.56 2.41 20.66 22.17 92.07 50.44 -64.27 -42.43 7.51 0.03 92.46 1.12 0.66 5.26 92.17 0.76 0.01 0.01 0.01 44 E H H 85.20 5.91 19.85 26.34 92.30 49.02 -66.05 -40.68 5.26 0.03 94.71 1.25 0.64 3.08 93.95 1.05 0.01 0.01 0.01 45 A H H 25.88 12.88 15.29 29.16 92.11 52.22 -63.84 -40.50 3.56 0.02 96.41 1.06 0.40 1.86 94.88 1.78 0.00 0.01 0.01 46 S H H 58.63 4.11 19.21 23.71 91.94 51.73 -64.41 -39.57 4.48 0.04 95.48 1.05 0.44 2.76 92.78 2.92 0.01 0.02 0.01 47 R H H 136.31 2.16 19.68 21.07 92.40 50.15 -65.93 -39.91 5.96 0.07 93.97 1.13 0.64 4.07 90.62 3.46 0.02 0.04 0.02 48 L H H 54.24 8.32 15.21 25.15 92.96 50.17 -67.03 -38.81 8.06 0.15 91.78 1.93 1.05 5.02 87.41 4.42 0.03 0.09 0.05 49 A H H 39.86 8.61 12.85 23.07 93.04 55.33 -66.12 -35.67 18.91 0.37 80.72 4.20 2.06 12.48 75.17 5.67 0.05 0.22 0.14 50 H H H 131.47 2.15 14.67 17.09 95.50 53.58 -72.89 -25.27 33.05 0.59 66.36 6.47 3.64 22.94 60.61 5.66 0.08 0.32 0.28 51 Y H H 151.75 2.71 12.54 16.20 98.51 53.14 -79.30 -24.88 45.35 1.08 53.57 11.49 9.73 25.59 47.22 4.75 0.15 0.48 0.59 52 N C T 90.00 5.28 10.49 17.27 106.55 44.29 -97.82 63.71 66.84 0.88 32.28 20.46 13.24 33.19 27.99 4.21 0.03 0.36 0.52 53 K C T 159.59 2.13 11.57 15.13 98.31 -138.24 -43.44 9.54 77.57 0.71 21.72 21.78 18.85 37.50 14.62 6.45 0.01 0.28 0.50 54 R C C 156.63 3.10 11.62 16.12 107.79 88.57 -92.14 88.76 80.06 1.29 18.65 34.70 19.64 26.42 9.50 8.35 0.01 0.55 0.83 55 S C C 68.73 6.14 11.45 19.07 109.40 93.97 -90.45 94.64 85.16 2.58 12.27 47.89 21.49 16.31 4.66 7.18 0.00 1.41 1.06 56 T C C 89.98 4.64 15.37 21.30 115.79 71.95 -102.63 132.07 83.77 8.52 7.71 57.49 17.03 9.41 3.60 4.17 0.01 5.83 2.46 57 I C C 39.43 17.10 10.23 26.87 118.70 -149.25 -102.00 131.98 88.04 10.39 1.57 75.38 11.78 0.73 1.38 0.43 0.00 5.71 4.60 58 T C C 64.81 3.62 20.78 24.03 123.05 -140.99 -88.15 162.94 94.55 4.23 1.23 93.68 1.30 0.30 1.06 0.15 0.00 2.32 1.18 59 S H H 56.34 11.70 13.20 25.37 91.72 -106.89 -59.22 -38.76 2.47 0.01 97.53 0.66 0.41 1.16 97.38 0.38 0.00 0.00 0.00 60 R H H 154.90 2.08 18.63 20.72 91.79 53.70 -64.04 -39.86 0.83 0.00 99.17 0.13 0.07 0.50 99.01 0.29 0.00 0.00 0.00 61 E H H 81.09 8.00 18.76 27.45 91.79 49.48 -65.97 -40.59 0.31 0.00 99.69 0.06 0.02 0.17 99.46 0.29 0.00 0.00 0.00 62 I H H 16.14 20.16 15.65 35.77 91.94 50.07 -64.12 -43.02 0.14 0.00 99.86 0.03 0.01 0.07 99.81 0.08 0.00 0.00 0.00 63 Q H H 67.09 11.63 20.26 31.95 91.28 50.70 -62.76 -41.66 0.18 0.00 99.82 0.02 0.01 0.11 99.81 0.05 0.00 0.00 0.00 64 T H H 62.43 4.00 23.34 27.08 91.71 49.59 -64.64 -41.79 0.37 0.00 99.63 0.03 0.01 0.27 99.59 0.09 0.00 0.00 0.00 65 A H H 19.08 13.52 19.82 34.16 91.73 50.88 -64.13 -41.94 0.59 0.00 99.41 0.05 0.03 0.44 99.20 0.29 0.00 0.00 0.00 66 V H H 14.40 20.53 17.89 38.10 91.80 50.17 -64.26 -41.16 0.89 0.00 99.11 0.07 0.05 0.69 98.05 1.14 0.00 0.00 0.00 67 R H H 113.50 9.46 20.48 30.16 91.28 53.63 -64.33 -34.50 2.83 0.01 97.16 0.16 0.14 2.43 94.65 2.61 0.00 0.00 0.00 68 L H H 90.96 6.10 20.98 27.32 92.16 53.91 -70.23 -29.85 12.34 0.01 87.65 0.33 0.45 11.77 85.31 2.11 0.01 0.00 0.01 69 L H H 50.97 14.45 17.45 31.67 96.11 46.90 -87.78 -22.35 26.11 0.08 73.81 1.31 2.74 21.96 72.49 1.37 0.05 0.02 0.06 70 L C S 34.60 17.57 12.29 29.56 114.28 68.76 -106.00 118.15 97.88 0.33 1.80 21.61 74.23 1.85 1.76 0.19 0.00 0.08 0.27 71 P C C 81.49 4.86 16.36 22.29 112.72 -131.73 -68.13 143.99 86.98 0.41 12.60 56.95 12.22 17.37 9.68 3.29 0.00 0.17 0.32 72 G H H 44.34 3.23 16.83 20.55 118.31 19.28 78.30 -153.09 47.80 0.56 51.63 12.37 16.28 20.46 42.26 7.95 0.07 0.21 0.39 73 E H H 128.36 3.14 16.88 20.56 94.32 -19.98 -66.88 -34.74 18.20 0.32 81.48 5.66 3.62 9.27 69.63 11.46 0.06 0.17 0.13 74 L H H 54.74 11.18 14.53 26.72 92.16 54.97 -64.81 -38.80 10.16 0.35 89.50 4.09 1.61 4.60 77.32 12.02 0.02 0.25 0.08 75 A H H 24.16 14.25 13.57 28.48 92.27 54.13 -64.70 -38.09 7.51 0.28 92.21 3.28 1.10 3.14 79.97 12.21 0.01 0.22 0.05 76 K H H 128.36 3.40 19.75 23.63 92.74 52.47 -66.84 -35.94 12.12 0.48 87.40 3.67 1.81 6.64 75.75 11.60 0.04 0.36 0.12 77 H H H 94.18 6.06 18.35 25.12 96.29 50.74 -77.32 -25.02 19.97 1.04 78.99 6.64 3.31 10.67 68.47 9.77 0.10 0.74 0.30 78 A H H 28.02 14.79 14.16 29.15 97.10 73.84 -66.80 -38.55 27.65 3.40 68.95 15.70 5.45 8.59 61.11 5.94 0.09 2.26 0.86 79 V H H 70.27 9.86 16.65 26.81 96.39 51.60 -72.39 -32.59 32.58 5.67 61.75 19.06 5.84 9.63 54.33 5.67 0.12 4.08 1.27 80 S H H 64.84 4.45 17.17 22.15 100.40 60.05 -75.55 -31.99 42.11 4.03 53.86 21.24 8.32 14.15 46.59 5.81 0.13 2.59 1.17 81 E C T 113.50 5.73 16.30 22.84 98.35 40.38 -74.51 -22.50 60.20 0.94 38.86 10.68 10.98 37.53 34.33 5.48 0.07 0.45 0.47 82 G C T 32.62 10.29 15.23 25.80 99.67 36.01 -26.50 -29.66 68.96 0.72 30.32 17.04 13.13 38.55 25.61 4.96 0.02 0.33 0.37 83 T C H 60.35 10.24 15.10 25.89 97.67 64.26 -73.07 -30.54 51.48 2.38 46.14 35.20 8.73 7.76 41.60 4.65 0.01 1.35 0.71 84 K H H 116.08 4.85 18.71 24.16 95.98 67.53 -68.20 -32.77 36.04 4.72 59.24 25.26 6.06 6.49 52.75 5.07 0.03 3.41 0.93 85 A H H 39.88 9.41 15.84 26.42 94.39 59.40 -66.70 -37.33 25.43 5.70 68.86 18.69 3.97 4.78 61.20 5.66 0.03 4.92 0.75 86 V H H 52.73 12.24 14.69 27.28 94.33 53.88 -69.21 -38.08 19.98 5.96 74.05 14.82 3.12 3.97 66.13 5.76 0.03 5.51 0.66 87 T H H 70.21 6.20 15.91 23.12 94.80 56.04 -70.84 -36.12 21.60 4.92 73.48 15.30 3.35 4.80 65.64 5.80 0.03 4.45 0.63 88 K H H 124.83 3.65 15.86 20.24 95.71 54.51 -72.30 -30.73 26.67 3.64 69.69 16.33 4.60 7.63 62.29 5.57 0.05 2.86 0.68 89 Y H H 111.04 8.72 11.50 21.12 99.42 56.39 -82.08 -20.16 33.94 2.51 63.55 18.80 6.32 10.62 57.65 4.30 0.05 1.55 0.70 90 T H H 82.29 5.95 11.00 18.33 103.02 59.69 -88.15 -4.95 45.61 2.05 52.34 24.13 8.06 14.26 48.85 2.88 0.04 1.05 0.73 91 S C C 83.28 2.59 10.42 14.42 102.93 62.46 -83.91 13.19 70.23 0.94 28.82 48.15 2.54 17.67 28.99 1.75 0.00 0.44 0.47 92 A C C 78.62 3.78 11.53 16.88 103.82 83.50 -83.38 14.82 99.89 0.03 0.08 99.70 0.09 0.13 0.05 0.00 0.00 0.01 0.00