# 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 84.32 7.75 13.98 22.79 106.41 73.59 -87.23 83.27 99.87 0.06 0.07 99.84 0.05 0.03 0.05 0.00 0.00 0.02 0.01 1 F H H 103.51 6.43 11.67 19.53 95.90 77.65 -67.59 -34.93 33.85 1.01 65.14 30.90 0.81 3.22 63.21 1.02 0.00 0.37 0.47 2 R H H 145.10 3.33 12.07 16.59 93.32 58.54 -65.27 -39.67 6.10 0.08 93.82 2.18 0.83 2.97 92.66 1.28 0.00 0.05 0.02 3 W H H 148.93 2.26 13.13 16.01 92.88 51.05 -66.23 -39.75 1.71 0.05 98.25 0.53 0.19 0.91 96.94 1.38 0.00 0.04 0.01 4 L H H 76.35 4.51 13.09 19.20 92.54 51.22 -65.29 -40.93 0.68 0.01 99.30 0.18 0.07 0.37 98.23 1.13 0.00 0.01 0.00 5 F H H 83.27 6.45 12.75 20.83 92.49 50.44 -65.29 -40.01 0.74 0.01 99.25 0.14 0.06 0.48 98.41 0.89 0.00 0.01 0.00 6 L H H 84.47 4.09 14.34 19.64 92.37 51.91 -65.07 -40.54 1.16 0.01 98.83 0.14 0.08 0.88 97.75 1.14 0.00 0.00 0.00 7 Y H H 125.20 3.09 14.96 18.79 92.79 49.88 -66.53 -39.51 2.93 0.01 97.06 0.26 0.18 2.40 95.19 1.95 0.00 0.00 0.00 8 W H H 120.18 6.29 13.81 21.39 93.73 49.58 -69.64 -35.85 7.78 0.02 92.20 0.58 0.50 6.53 90.34 2.02 0.01 0.01 0.01 9 Y H H 113.63 6.90 12.66 20.81 96.72 49.79 -80.74 -18.56 21.99 0.16 77.85 3.88 3.15 15.35 75.32 2.08 0.04 0.06 0.11 10 N C H 94.44 4.58 12.55 18.53 102.93 69.23 -84.11 22.33 52.53 0.88 46.59 20.27 11.34 21.64 43.40 2.49 0.04 0.31 0.51 11 S C C 73.96 4.15 11.51 17.26 104.70 94.05 -87.69 27.68 72.70 1.10 26.21 39.13 10.79 22.33 22.78 3.87 0.01 0.46 0.63 12 T C C 82.87 5.06 10.59 17.25 109.30 114.55 -94.01 90.53 82.55 1.08 16.37 43.28 17.31 22.14 12.74 3.42 0.01 0.43 0.68 13 D C C 101.84 3.81 11.76 17.15 105.76 97.79 -87.81 59.43 88.99 0.80 10.21 50.90 24.74 13.24 7.65 2.60 0.00 0.30 0.57 14 T C C 67.24 4.97 11.91 18.56 116.46 115.22 -101.63 142.46 81.63 0.41 17.96 52.24 24.61 3.13 18.55 1.10 0.00 0.11 0.26 15 P H H 86.68 4.43 12.61 18.59 94.85 -123.68 -62.26 -34.42 21.46 0.16 78.39 8.65 3.28 9.43 73.77 4.71 0.01 0.07 0.08 16 S H H 65.05 3.16 14.41 18.36 94.04 55.41 -67.15 -36.28 14.39 0.18 85.43 5.39 1.98 6.96 80.36 5.11 0.01 0.11 0.07 17 A H H 42.17 5.57 13.50 20.93 93.19 53.02 -65.39 -40.14 7.33 0.26 92.42 3.68 1.17 2.76 86.31 5.83 0.01 0.18 0.06 18 I H H 78.43 5.45 14.71 21.62 92.99 50.71 -65.78 -40.67 5.78 0.37 93.85 3.13 0.93 2.12 89.29 4.15 0.01 0.31 0.07 19 A H H 52.70 3.97 15.69 20.77 92.34 51.54 -65.00 -40.46 7.61 0.48 91.91 3.39 1.07 3.27 87.39 4.35 0.02 0.41 0.10 20 K H H 117.73 3.36 16.58 20.29 92.63 50.77 -66.18 -39.65 10.49 0.66 88.86 4.03 1.28 5.24 84.37 4.37 0.03 0.57 0.13 21 V H H 71.27 5.48 15.74 22.37 92.92 50.10 -66.45 -40.67 12.56 0.73 86.71 5.02 1.71 6.16 82.62 3.75 0.03 0.54 0.18 22 N H H 82.97 4.43 16.95 22.12 93.56 50.76 -66.88 -37.42 27.55 0.51 71.94 7.93 2.60 16.76 69.68 2.54 0.03 0.29 0.19 23 L H H 83.85 4.35 16.41 21.42 93.05 52.38 -65.74 -40.16 19.37 0.17 80.45 5.21 1.94 11.94 78.37 2.36 0.01 0.09 0.06 24 W H H 127.09 4.24 16.82 21.53 92.52 51.15 -64.99 -41.57 4.61 0.06 95.32 2.03 0.68 2.04 93.16 2.03 0.00 0.04 0.02 25 S H H 47.89 4.83 16.46 22.56 92.26 51.13 -64.78 -40.81 3.30 0.06 96.64 1.19 0.40 1.72 94.57 2.07 0.00 0.03 0.01 26 Y H H 114.91 3.97 17.13 21.70 92.36 50.01 -65.54 -41.00 2.74 0.06 97.19 1.14 0.37 1.35 95.12 1.97 0.00 0.04 0.01 27 I H H 77.89 4.41 16.93 21.81 92.56 50.04 -64.72 -41.84 2.19 0.06 97.75 1.11 0.31 0.91 96.95 0.68 0.00 0.03 0.01 28 N H H 79.55 4.00 17.24 21.67 92.25 50.26 -64.89 -40.42 3.18 0.06 96.77 1.38 0.37 1.49 96.23 0.48 0.00 0.03 0.01 29 L H H 80.32 4.42 16.29 21.59 92.53 50.61 -65.11 -41.28 2.03 0.04 97.93 0.93 0.23 0.89 97.55 0.36 0.00 0.02 0.01 30 R H H 126.07 3.44 17.02 20.81 92.54 50.69 -65.29 -40.76 1.66 0.04 98.29 0.80 0.19 0.71 97.93 0.33 0.00 0.02 0.01 31 L H H 83.76 3.63 16.80 20.56 92.19 50.06 -65.36 -41.44 1.69 0.03 98.27 0.88 0.18 0.69 97.87 0.35 0.00 0.02 0.01 32 F H H 100.15 3.98 16.35 21.24 92.41 49.53 -65.12 -41.36 1.81 0.03 98.16 0.95 0.19 0.74 97.74 0.35 0.00 0.02 0.01 33 K H H 107.87 4.15 16.66 21.47 92.24 50.81 -64.49 -40.68 2.33 0.05 97.63 1.03 0.25 1.08 97.19 0.41 0.00 0.02 0.01 34 A H H 55.04 3.40 16.73 20.49 92.36 50.66 -65.03 -40.57 3.59 0.06 96.34 1.48 0.41 1.77 95.77 0.52 0.01 0.03 0.02 35 R H H 135.16 2.64 17.56 20.11 92.76 50.22 -65.82 -40.39 6.08 0.11 93.80 2.10 0.69 3.39 93.03 0.69 0.01 0.05 0.03 36 L H H 76.77 5.07 16.07 22.17 92.54 49.50 -65.67 -41.16 8.29 0.14 91.57 3.56 1.19 3.75 90.62 0.75 0.01 0.06 0.05 37 S H H 54.92 4.42 16.78 22.05 92.63 51.19 -64.58 -40.73 9.80 0.14 90.05 4.96 1.34 3.68 89.12 0.77 0.00 0.06 0.06 38 S H H 58.20 3.02 17.61 20.59 92.47 50.87 -65.48 -40.50 7.76 0.11 92.13 3.40 1.07 3.28 91.42 0.74 0.00 0.05 0.04 39 S H H 55.32 3.49 17.30 21.28 92.62 50.93 -65.67 -40.85 4.98 0.10 94.92 2.22 0.68 2.29 94.02 0.69 0.01 0.05 0.03 40 I H H 76.80 5.70 16.17 22.81 92.45 49.98 -65.05 -41.54 2.22 0.05 97.73 1.00 0.31 1.00 97.16 0.48 0.01 0.02 0.01 41 A H H 52.38 4.22 16.23 21.51 92.15 50.99 -63.83 -41.61 1.32 0.04 98.65 0.51 0.17 0.66 98.17 0.45 0.01 0.02 0.01 42 Y H H 136.84 2.00 17.34 18.81 92.29 50.02 -65.17 -41.36 1.53 0.05 98.42 0.45 0.18 0.91 97.78 0.63 0.01 0.03 0.01 43 Y H H 122.04 3.70 16.25 20.56 92.87 49.52 -65.79 -41.29 2.30 0.06 97.64 0.55 0.26 1.49 96.82 0.81 0.02 0.04 0.01 44 I H H 78.47 5.80 14.99 21.95 92.89 48.21 -66.38 -40.68 4.22 0.06 95.71 0.80 0.48 2.89 94.82 0.95 0.02 0.04 0.02 45 L H H 91.94 3.23 15.54 19.48 92.44 50.16 -66.42 -37.61 13.51 0.11 86.38 2.03 1.47 9.86 84.83 1.67 0.03 0.05 0.06 46 G H H 41.07 2.76 15.58 18.73 93.07 52.01 -67.56 -33.12 33.96 0.18 65.85 5.83 3.34 24.31 63.93 2.38 0.02 0.07 0.12 47 L H H 83.93 5.23 13.46 20.01 96.09 56.84 -73.26 -31.28 39.23 0.47 60.31 14.84 7.78 17.11 56.44 3.36 0.03 0.19 0.26 48 N H H 85.87 4.44 14.22 19.80 97.47 55.94 -71.55 -30.16 43.27 0.45 56.28 21.91 7.19 13.33 54.73 2.42 0.01 0.18 0.23 49 N H H 93.53 3.22 14.17 18.20 95.65 57.96 -68.16 -34.71 30.51 0.32 69.18 18.36 4.37 7.44 67.48 2.07 0.00 0.13 0.15 50 L H H 94.31 2.36 14.66 17.27 93.83 53.25 -66.32 -39.97 8.52 0.12 91.36 4.10 1.52 3.46 88.54 2.25 0.01 0.06 0.05 51 E H H 98.31 3.77 14.63 19.46 93.25 51.74 -66.33 -40.13 4.92 0.10 94.98 2.32 0.75 2.17 92.65 2.01 0.01 0.06 0.03 52 L H H 77.48 4.55 13.65 19.80 92.61 51.45 -65.32 -40.12 2.89 0.05 97.06 1.24 0.45 1.33 94.99 1.93 0.01 0.03 0.02 53 K H H 118.00 2.13 15.77 17.89 92.31 51.90 -65.54 -39.77 3.28 0.08 96.64 1.19 0.46 1.69 94.73 1.84 0.01 0.05 0.02 54 K H H 115.63 2.63 15.55 18.55 92.85 51.02 -66.36 -39.05 5.60 0.18 94.22 1.69 0.68 3.26 91.78 2.40 0.01 0.12 0.05 55 L H H 75.18 4.94 13.52 20.06 92.73 51.36 -66.41 -39.27 6.79 0.23 92.98 2.57 0.98 3.41 89.96 2.84 0.01 0.16 0.07 56 K H H 115.45 2.95 14.94 18.66 93.09 54.26 -65.37 -38.43 11.22 0.61 88.16 4.30 1.41 5.71 82.86 5.06 0.02 0.50 0.14 57 I H H 93.31 2.62 14.65 17.72 93.32 52.47 -67.04 -39.55 15.37 0.75 83.88 5.37 2.04 8.10 76.48 7.23 0.03 0.55 0.20 58 F H H 111.03 4.04 13.53 18.77 94.31 51.46 -69.13 -35.14 22.02 1.10 76.88 8.02 3.27 11.23 69.41 6.94 0.04 0.75 0.34 59 Y H H 119.53 5.48 11.81 18.82 98.02 51.13 -79.49 -17.08 39.13 1.08 59.78 18.27 6.31 15.79 53.93 4.64 0.04 0.55 0.49 60 K H H 136.17 2.47 12.92 16.29 97.17 62.35 -75.86 -23.17 47.81 0.74 51.45 18.57 9.72 19.93 47.28 3.76 0.03 0.33 0.37 61 N C H 95.38 3.89 11.94 17.24 103.85 57.54 -90.70 40.62 56.93 0.61 42.46 20.26 12.90 23.85 38.27 4.12 0.02 0.25 0.33 62 T C H 75.09 4.69 11.45 17.69 105.35 130.71 -85.60 13.68 51.76 1.06 47.18 26.06 10.27 15.98 42.20 4.50 0.02 0.45 0.53 63 Y H H 140.78 3.16 13.21 17.39 95.21 100.27 -67.84 -33.64 24.94 0.73 74.34 11.92 5.50 9.29 67.45 5.10 0.05 0.38 0.31 64 F H H 99.87 5.53 12.54 19.59 94.45 53.42 -69.02 -32.76 16.88 0.60 82.52 7.37 3.10 7.57 75.41 5.90 0.05 0.37 0.22 65 D H H 75.57 4.42 14.20 19.90 93.72 56.84 -66.35 -38.31 12.44 0.49 87.07 6.07 1.87 5.24 80.41 5.90 0.02 0.34 0.15 66 Y H H 120.42 3.30 14.79 18.93 93.45 52.15 -67.15 -39.79 6.66 0.21 93.13 2.16 1.06 3.73 86.89 5.91 0.03 0.14 0.06 67 I H H 76.52 5.14 14.35 20.85 93.10 51.09 -65.62 -41.52 6.76 0.28 92.97 1.86 1.02 4.18 87.29 5.32 0.05 0.20 0.08 68 Y H H 107.89 6.57 14.08 21.94 92.99 50.04 -66.70 -39.71 8.96 0.23 90.81 1.98 1.18 5.94 84.46 6.15 0.06 0.15 0.08 69 L H H 94.57 3.90 15.07 19.95 93.11 50.59 -68.50 -35.09 11.88 0.15 87.96 1.97 1.38 8.38 78.41 9.64 0.05 0.09 0.06 70 K H H 129.58 2.99 15.97 19.38 94.19 50.98 -73.42 -26.29 30.62 0.12 69.27 2.14 2.26 25.56 62.67 7.19 0.05 0.05 0.07 71 S H H 42.09 9.01 13.19 23.52 98.26 49.96 -87.04 -14.63 41.39 0.18 58.43 5.82 3.92 31.35 52.69 5.97 0.04 0.07 0.15 72 I H H 78.40 6.38 14.69 22.66 93.57 79.90 -62.36 -42.09 8.61 0.04 91.35 3.45 1.87 3.18 90.49 0.97 0.00 0.01 0.02 73 P H H 70.79 3.58 17.55 21.60 92.53 51.77 -64.78 -38.84 4.86 0.05 95.09 2.09 0.51 2.19 94.17 0.99 0.00 0.02 0.02 74 C H H 51.88 6.61 15.90 23.89 92.60 51.20 -65.62 -40.70 1.18 0.02 98.80 0.45 0.13 0.57 98.05 0.77 0.00 0.02 0.00 75 L H H 70.28 7.23 15.99 24.38 92.30 52.30 -64.91 -41.34 0.26 0.00 99.73 0.08 0.02 0.12 99.61 0.15 0.00 0.00 0.00 76 F H H 106.23 4.13 17.47 22.17 92.36 50.46 -64.95 -41.67 0.14 0.00 99.86 0.03 0.01 0.07 99.83 0.05 0.00 0.00 0.00 77 L H H 78.67 4.97 17.01 22.76 92.29 50.09 -65.00 -41.83 0.10 0.00 99.90 0.02 0.01 0.05 99.89 0.03 0.00 0.00 0.00 78 I H H 70.06 6.77 16.22 24.18 92.27 49.69 -64.59 -41.87 0.10 0.00 99.90 0.02 0.00 0.06 99.90 0.02 0.00 0.00 0.00 79 I H H 79.63 4.69 16.69 22.30 92.18 49.09 -64.52 -41.84 0.15 0.00 99.85 0.02 0.01 0.09 99.85 0.04 0.00 0.00 0.00 80 F H H 102.94 3.95 16.84 21.34 92.38 49.35 -64.91 -41.70 0.42 0.00 99.58 0.05 0.02 0.28 99.56 0.08 0.00 0.00 0.00 81 F H H 92.85 5.49 15.69 22.34 92.49 49.33 -65.65 -40.76 1.51 0.00 98.49 0.17 0.09 1.07 98.39 0.26 0.00 0.00 0.00 82 T H H 59.52 4.96 14.98 21.36 92.26 50.96 -65.60 -40.14 4.92 0.03 95.05 0.87 0.48 3.32 94.42 0.86 0.01 0.02 0.02 83 N H H 84.17 3.07 15.10 18.76 92.66 50.83 -66.47 -37.83 8.61 0.07 91.32 1.41 0.80 5.99 89.10 2.60 0.02 0.04 0.03 84 L H H 84.69 3.75 12.82 17.76 93.32 52.91 -67.14 -38.17 8.52 0.11 91.37 1.73 0.97 5.47 85.20 6.50 0.02 0.07 0.04 85 Y H H 130.14 3.86 11.52 16.86 93.81 52.96 -67.79 -35.14 9.96 0.15 89.89 2.35 1.12 6.10 80.72 9.52 0.02 0.10 0.06 86 L H H 113.98 2.23 10.88 14.14 93.83 54.38 -70.47 -30.32 23.87 0.24 75.89 3.99 2.08 17.44 69.01 7.19 0.04 0.12 0.12 87 F H H 150.76 1.80 9.92 12.55 97.51 49.71 -84.33 -12.93 48.12 0.40 51.48 16.34 1.25 29.09 48.98 3.90 0.01 0.17 0.26 88 L C C 102.94 4.97 10.00 16.55 101.03 74.61 -79.26 -5.74 99.92 0.03 0.04 99.82 0.07 0.06 0.03 0.00 0.00 0.02 0.00