# 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 106.93 5.35 10.39 17.29 115.64 -160.28 -88.94 139.64 99.93 0.03 0.04 99.81 0.10 0.04 0.03 0.00 0.00 0.01 0.01 1 E C C 126.26 2.29 10.74 14.04 108.36 -114.61 -76.90 127.82 68.65 0.48 30.87 64.72 0.72 3.62 29.43 1.10 0.00 0.19 0.22 2 Y H H 144.87 3.17 9.47 14.20 96.37 -140.35 -68.04 -33.42 20.83 0.20 78.97 12.82 3.33 5.52 75.60 2.55 0.00 0.09 0.09 3 A H H 62.10 2.37 10.92 14.53 93.03 55.17 -64.47 -39.61 9.53 0.11 90.36 4.73 1.64 3.59 86.49 3.45 0.00 0.06 0.04 4 A H H 58.74 2.11 11.60 14.62 92.40 51.70 -64.93 -39.83 7.52 0.14 92.35 3.86 1.25 2.78 88.03 3.95 0.00 0.09 0.04 5 R H H 134.41 2.25 12.00 15.14 92.48 51.13 -66.58 -39.24 8.42 0.19 91.39 4.08 1.47 3.42 87.55 3.30 0.01 0.11 0.06 6 R H H 138.29 2.33 12.18 15.48 92.67 51.32 -66.86 -38.51 12.79 0.28 86.94 5.88 2.26 5.37 83.78 2.44 0.02 0.14 0.11 7 N H H 103.24 1.71 13.15 14.93 94.01 51.41 -69.35 -35.72 23.73 0.35 75.92 11.00 3.87 9.46 73.23 2.10 0.02 0.16 0.16 8 Q H H 111.58 2.19 12.76 15.34 96.29 54.02 -71.07 -34.46 32.78 0.34 66.88 13.69 5.80 13.85 63.89 2.43 0.02 0.14 0.19 9 K H H 124.51 2.68 12.35 15.96 95.67 56.43 -69.68 -34.01 32.47 0.26 67.27 12.12 5.82 15.16 63.63 2.99 0.02 0.10 0.15 10 G H H 40.64 2.73 12.72 16.38 95.84 53.39 -63.99 -41.99 25.58 0.23 74.19 9.58 4.75 12.31 68.68 4.42 0.03 0.10 0.13 11 A H H 71.54 1.51 13.75 14.82 93.48 50.19 -66.15 -39.90 17.40 0.20 82.40 5.61 2.88 9.59 77.03 4.66 0.04 0.10 0.10 12 F H H 118.51 2.45 13.60 16.49 93.07 50.47 -66.56 -39.88 11.84 0.13 88.03 4.35 1.87 6.06 83.93 3.65 0.02 0.07 0.06 13 E H H 99.24 3.30 13.57 18.02 92.37 51.58 -64.77 -40.76 4.71 0.04 95.25 1.73 0.75 2.24 93.82 1.42 0.01 0.02 0.01 14 G H H 36.70 2.30 14.18 17.01 92.35 50.61 -64.12 -41.39 3.40 0.03 96.56 0.90 0.44 2.00 95.35 1.26 0.02 0.02 0.01 15 F H H 120.72 1.73 14.87 16.23 92.33 49.28 -65.22 -41.21 2.26 0.02 97.72 0.51 0.27 1.39 96.61 1.18 0.02 0.01 0.01 16 Y H H 117.38 3.08 13.42 17.50 92.57 49.61 -65.45 -40.43 2.24 0.03 97.73 0.53 0.27 1.38 96.61 1.18 0.02 0.01 0.01 17 K H H 114.28 2.78 13.62 17.27 92.07 51.03 -65.59 -39.56 3.46 0.03 96.51 0.45 0.31 2.64 95.31 1.25 0.03 0.01 0.01 18 L H H 98.00 1.81 13.99 15.73 93.33 49.51 -66.82 -40.44 6.24 0.03 93.72 0.45 0.54 5.39 91.92 1.62 0.05 0.01 0.02 19 I H H 101.21 2.35 13.31 16.08 95.01 44.94 -71.72 -39.10 15.63 0.09 84.28 0.90 1.48 13.75 80.48 3.18 0.13 0.04 0.06 20 M H H 103.39 3.72 11.67 16.69 95.74 45.14 -76.39 -26.40 32.03 0.29 67.68 3.40 3.36 24.93 58.06 9.77 0.15 0.15 0.19 21 R H H 153.49 2.32 12.76 15.91 94.80 63.60 -72.66 -25.78 49.06 0.64 50.30 7.05 7.46 33.74 39.50 11.38 0.15 0.30 0.43 22 R C T 138.87 2.98 12.14 16.26 108.25 55.61 -97.27 78.06 61.96 1.63 36.41 23.71 13.82 25.74 25.70 9.22 0.07 0.64 1.09 23 N H H 91.06 4.59 11.47 17.64 100.61 -141.50 -73.03 -29.21 39.65 0.84 59.51 20.91 12.18 8.52 54.69 2.93 0.02 0.29 0.45 24 S H H 72.83 2.46 13.43 16.36 94.21 55.80 -66.69 -34.88 15.87 0.14 83.99 3.72 2.80 9.55 80.89 2.87 0.03 0.06 0.07 25 V H H 77.36 3.39 13.62 18.00 93.24 52.13 -66.83 -40.43 6.70 0.10 93.21 1.85 0.88 3.89 91.30 1.97 0.02 0.05 0.03 26 Y H H 110.63 4.53 13.49 19.49 92.32 51.17 -65.25 -40.75 2.19 0.02 97.79 0.74 0.25 1.06 96.96 0.97 0.00 0.01 0.01 27 V H H 79.99 3.28 14.71 18.67 92.05 50.35 -64.80 -41.52 0.87 0.01 99.13 0.28 0.07 0.39 98.99 0.25 0.00 0.00 0.00 28 T H H 75.09 2.49 15.36 18.13 91.98 50.22 -65.09 -41.03 0.49 0.00 99.51 0.09 0.03 0.28 99.41 0.18 0.00 0.00 0.00 29 F H H 116.44 2.68 15.52 18.60 92.49 49.15 -65.61 -41.38 0.40 0.00 99.60 0.04 0.02 0.27 99.52 0.14 0.00 0.00 0.00 30 I H H 89.34 3.55 15.41 19.67 92.19 48.97 -64.93 -42.03 0.45 0.00 99.55 0.04 0.03 0.33 99.52 0.08 0.00 0.00 0.00 31 I H H 91.08 3.18 16.24 19.75 92.30 48.53 -64.65 -42.20 0.52 0.00 99.47 0.05 0.04 0.37 99.46 0.07 0.00 0.00 0.00 32 A H H 56.58 2.44 16.63 19.11 91.60 49.75 -63.63 -41.94 0.39 0.00 99.61 0.03 0.02 0.26 99.59 0.09 0.00 0.00 0.00 33 G H H 34.45 2.78 16.36 19.51 91.99 50.23 -63.92 -41.17 0.46 0.00 99.54 0.03 0.02 0.33 99.50 0.11 0.00 0.00 0.00 34 A H H 51.61 3.42 15.71 19.99 91.85 50.17 -64.27 -41.69 0.64 0.00 99.35 0.04 0.03 0.50 99.29 0.15 0.00 0.00 0.00 35 F H H 110.66 3.03 16.41 19.76 92.04 49.33 -64.60 -41.80 1.00 0.00 98.99 0.06 0.04 0.80 98.94 0.15 0.00 0.00 0.00 36 F H H 122.68 1.78 17.16 18.15 91.69 49.52 -64.04 -41.89 0.70 0.00 99.30 0.06 0.03 0.50 99.27 0.13 0.00 0.00 0.00 37 G H H 38.36 2.27 16.21 18.41 91.83 49.89 -64.18 -41.40 0.73 0.00 99.27 0.08 0.04 0.50 99.25 0.13 0.00 0.00 0.00 38 E H H 96.55 3.66 15.47 20.01 92.13 50.54 -64.78 -40.74 0.56 0.00 99.44 0.06 0.03 0.38 99.44 0.10 0.00 0.00 0.00 39 R H H 126.53 2.97 16.12 19.56 91.86 50.08 -64.53 -41.05 0.50 0.00 99.50 0.06 0.03 0.33 99.50 0.09 0.00 0.00 0.00 40 A H H 60.85 1.87 16.83 18.01 91.69 50.36 -63.84 -41.72 0.54 0.00 99.46 0.07 0.03 0.34 99.46 0.10 0.00 0.00 0.00 41 V H H 84.09 2.13 16.73 18.49 91.97 48.86 -64.73 -41.81 0.56 0.00 99.44 0.08 0.03 0.36 99.44 0.09 0.00 0.00 0.00 42 D H H 66.36 4.64 14.92 20.94 91.76 49.93 -64.39 -41.34 0.69 0.00 99.31 0.09 0.04 0.45 99.33 0.09 0.00 0.00 0.00 43 Y H H 125.76 2.54 16.49 19.09 91.87 49.75 -64.73 -41.20 0.91 0.00 99.09 0.07 0.05 0.67 99.09 0.12 0.00 0.00 0.00 44 G H H 37.74 1.92 16.91 18.17 91.84 50.07 -64.07 -41.73 1.47 0.00 98.53 0.11 0.08 1.08 98.58 0.14 0.00 0.00 0.00 45 V H H 74.32 2.97 15.96 19.47 91.92 48.95 -65.03 -41.49 1.75 0.00 98.25 0.16 0.12 1.28 98.27 0.16 0.00 0.00 0.00 46 H H H 92.39 4.65 14.83 20.81 91.98 50.35 -64.57 -40.55 1.38 0.00 98.61 0.16 0.10 0.96 98.61 0.17 0.00 0.00 0.00 47 K H H 114.92 1.92 16.00 17.66 91.63 50.63 -64.24 -41.36 1.38 0.00 98.62 0.15 0.10 0.99 98.52 0.24 0.00 0.00 0.00 48 L H H 91.51 1.67 15.69 16.69 91.76 49.51 -63.75 -42.26 1.02 0.00 98.98 0.12 0.08 0.73 98.79 0.28 0.00 0.00 0.00 49 W H H 114.49 3.90 13.08 18.51 92.27 49.07 -65.44 -40.85 0.89 0.00 99.11 0.11 0.07 0.61 98.77 0.43 0.00 0.00 0.00 50 E H H 93.14 4.59 12.02 18.26 92.05 51.50 -65.43 -38.98 1.81 0.01 98.18 0.20 0.13 1.35 97.57 0.74 0.01 0.00 0.00 51 R H H 168.88 0.96 14.02 14.04 92.90 49.21 -69.31 -35.91 4.55 0.01 95.45 0.24 0.26 3.98 94.62 0.89 0.01 0.00 0.00 52 N H H 113.95 1.38 12.82 13.88 97.39 40.64 -86.47 -20.53 22.68 0.05 77.27 0.82 1.56 20.47 75.93 1.14 0.04 0.01 0.03 53 N C T 76.05 5.49 9.17 16.45 104.06 38.39 -110.17 29.66 70.73 0.71 28.56 16.90 7.04 45.68 27.34 2.35 0.02 0.26 0.41 54 V C T 93.60 3.74 9.79 15.42 109.74 146.29 -70.68 126.41 62.30 1.37 36.33 13.61 8.61 39.57 22.60 13.85 0.13 0.62 1.00 55 G C T 54.94 1.86 12.80 15.07 97.33 16.80 77.43 -8.33 58.89 0.43 40.69 7.47 8.34 41.82 20.90 20.86 0.06 0.19 0.37 56 K C H 135.68 2.05 11.86 14.59 98.98 67.01 -87.91 -19.28 50.59 0.70 48.71 15.17 10.33 24.44 25.78 23.42 0.06 0.30 0.49 57 R C H 133.71 4.14 10.74 16.32 98.04 62.05 -75.91 -30.67 50.22 1.63 48.14 20.80 10.96 18.78 26.75 20.90 0.09 0.74 0.98 58 Y H G 129.71 5.45 9.34 16.28 95.38 58.26 -72.29 -20.44 36.74 1.53 61.73 17.79 6.33 12.86 24.69 36.84 0.03 0.82 0.64 59 E H G 144.71 1.49 12.23 14.17 93.96 69.53 -70.33 -24.35 38.82 0.69 60.50 9.24 6.27 22.31 22.24 39.19 0.04 0.36 0.35 60 D H G 109.48 1.83 11.65 14.03 96.55 51.25 -89.81 -2.95 43.23 0.77 56.00 12.48 7.27 22.98 19.59 36.82 0.04 0.38 0.44 61 I C C 82.20 7.85 7.32 16.50 114.13 91.95 -95.31 122.41 75.95 2.38 21.67 50.69 20.70 5.08 14.57 6.50 0.00 0.89 1.57 62 S C C 79.59 2.27 11.97 15.49 112.49 -151.74 -88.55 132.25 79.79 2.79 17.41 66.45 6.73 6.49 11.36 6.12 0.00 1.68 1.17 63 V C C 99.24 4.83 8.83 15.49 110.11 -153.01 -95.15 115.29 76.81 3.88 19.30 56.23 9.22 11.01 10.29 9.16 0.00 2.28 1.81 64 L C T 123.12 2.54 9.32 13.68 111.42 -152.96 -90.58 121.53 79.89 2.85 17.26 33.09 14.33 33.37 7.91 8.44 0.01 1.61 1.23 65 G C T 57.43 2.01 10.38 13.45 105.75 7.15 83.04 9.38 86.85 1.84 11.31 32.57 18.77 36.45 3.68 6.76 0.00 0.99 0.78 66 Q C C 124.54 3.04 8.15 13.25 115.42 136.60 -91.11 135.46 90.14 2.69 7.17 62.82 21.02 6.21 2.97 3.99 0.00 1.24 1.76 67 R C C 160.41 2.25 8.59 12.71 116.60 -141.73 -94.54 135.84 94.87 1.55 3.58 74.42 18.21 2.29 1.86 1.55 0.00 0.73 0.93 68 P C C 96.90 2.96 8.20 13.07 111.43 -109.40 -67.28 147.37 72.78 1.39 25.83 54.14 6.61 11.12 4.25 22.57 0.00 0.85 0.46 69 V C C 119.83 1.95 6.87 10.44 105.12 -120.49 -81.28 42.45 69.52 1.60 28.88 40.13 10.87 17.83 4.15 25.53 0.00 0.87 0.61 70 E C C 151.51 1.36 6.96 9.62 106.88 68.88 -86.06 75.35 72.00 1.25 26.74 56.93 3.14 12.54 4.23 21.93 0.00 0.75 0.47 71 E C C 144.86 2.07 9.09 12.70 108.81 -129.76 -85.75 109.24 99.81 0.04 0.15 99.60 0.15 0.15 0.05 0.02 0.00 0.02 0.01