# 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 117.06 4.04 11.30 16.83 110.15 -154.27 -88.98 118.90 99.77 0.22 0.01 99.58 0.21 0.03 0.01 0.00 0.00 0.11 0.05 1 I C C 104.44 4.37 8.80 15.11 116.05 -152.34 -97.28 128.54 95.12 2.94 1.94 93.14 1.74 0.67 1.78 0.20 0.00 1.63 0.85 2 P C C 99.75 2.33 10.50 14.36 111.83 -115.14 -70.18 139.81 85.01 5.78 9.21 77.43 4.12 3.12 8.37 1.42 0.00 3.75 1.79 3 V C C 88.81 5.79 7.69 15.10 114.39 -149.47 -94.06 137.36 70.63 3.21 26.17 55.72 8.36 5.22 25.39 2.53 0.00 1.65 1.14 4 S C C 65.57 2.26 11.58 14.62 116.16 -131.50 -85.87 158.51 61.93 2.22 35.85 50.65 5.51 4.52 35.40 2.06 0.00 1.09 0.76 5 L H H 117.27 2.56 10.36 14.32 93.61 -110.49 -61.87 -35.89 9.20 0.24 90.56 5.18 1.89 2.93 87.74 2.04 0.01 0.14 0.07 6 V H H 95.71 1.72 12.14 14.17 92.66 52.22 -65.14 -40.34 4.49 0.17 95.34 2.16 0.75 1.88 93.00 2.03 0.01 0.13 0.04 7 D H H 78.95 2.67 13.18 16.75 92.24 50.55 -66.12 -39.57 3.88 0.16 95.96 2.11 0.59 1.48 93.61 2.05 0.01 0.12 0.04 8 L H H 81.11 3.76 12.76 17.87 92.33 50.99 -65.44 -40.98 3.47 0.14 96.39 1.83 0.57 1.40 94.71 1.35 0.01 0.09 0.03 9 I H H 88.94 2.78 14.23 17.74 92.16 50.12 -64.79 -41.41 4.19 0.14 95.68 2.08 0.65 1.75 94.58 0.83 0.01 0.08 0.04 10 N H H 88.76 2.38 15.21 17.85 92.32 50.36 -65.63 -40.09 6.96 0.13 92.91 3.07 0.84 3.20 92.00 0.77 0.01 0.07 0.05 11 I H H 87.80 3.01 14.84 18.43 92.36 50.68 -65.40 -41.35 6.04 0.10 93.86 2.43 0.81 2.80 93.30 0.57 0.00 0.05 0.03 12 N H H 83.17 3.19 15.16 19.05 92.86 50.79 -65.64 -39.68 6.69 0.12 93.19 3.05 0.73 2.92 92.75 0.44 0.00 0.06 0.04 13 I H H 88.40 2.99 15.04 18.63 92.24 50.34 -65.23 -41.48 2.79 0.04 97.16 1.27 0.28 1.26 96.91 0.25 0.00 0.02 0.01 14 I H H 92.23 2.48 15.40 18.10 92.04 49.74 -64.64 -42.03 0.92 0.02 99.06 0.42 0.10 0.39 98.93 0.14 0.00 0.01 0.00 15 F H H 112.99 2.45 15.33 17.96 92.04 49.58 -64.86 -41.70 0.58 0.01 99.41 0.22 0.06 0.28 99.33 0.12 0.00 0.01 0.00 16 Y H H 122.38 2.81 15.15 18.48 92.13 49.73 -65.02 -41.20 0.44 0.01 99.55 0.14 0.04 0.23 99.50 0.09 0.00 0.00 0.00 17 I H H 88.88 2.77 15.17 18.51 92.05 49.43 -64.77 -41.71 0.36 0.00 99.63 0.10 0.03 0.19 99.61 0.07 0.00 0.00 0.00 18 L H H 92.15 2.17 15.42 17.62 91.90 49.63 -64.53 -41.49 0.39 0.00 99.61 0.09 0.03 0.22 99.60 0.07 0.00 0.00 0.00 19 L H H 90.26 2.43 15.04 17.79 92.00 49.52 -65.04 -41.04 0.65 0.00 99.35 0.11 0.04 0.41 99.33 0.11 0.00 0.00 0.00 20 L H H 87.75 3.03 14.72 18.49 92.12 49.85 -65.04 -40.99 0.92 0.00 99.08 0.16 0.06 0.59 99.03 0.16 0.00 0.00 0.00 21 Y H H 128.25 2.31 15.13 17.63 92.23 49.45 -65.68 -40.79 1.31 0.01 98.69 0.30 0.10 0.79 98.52 0.29 0.00 0.00 0.00 22 T H H 72.32 2.23 15.12 17.47 92.29 49.70 -65.32 -41.15 1.90 0.02 98.08 0.41 0.14 1.21 97.70 0.51 0.00 0.01 0.00 23 L H H 88.88 2.67 14.42 17.66 92.29 50.30 -65.28 -40.74 2.33 0.01 97.65 0.41 0.17 1.57 96.73 1.10 0.00 0.01 0.00 24 L H H 89.58 3.32 13.60 18.00 92.44 50.88 -66.01 -38.86 2.74 0.01 97.25 0.32 0.17 2.04 94.93 2.54 0.00 0.00 0.00 25 L H H 102.22 2.10 14.21 16.56 92.63 51.43 -67.22 -36.64 6.71 0.01 93.27 0.31 0.27 6.00 87.87 5.53 0.01 0.01 0.00 26 F H H 133.06 1.75 14.38 15.91 94.61 47.67 -73.27 -34.30 24.94 0.02 75.04 0.54 0.76 23.74 70.34 4.59 0.02 0.01 0.02 27 F H H 106.81 4.02 13.28 18.54 96.80 46.61 -80.92 -27.49 24.09 0.04 75.87 1.18 1.50 21.01 73.32 2.92 0.02 0.01 0.03 28 I H H 84.24 4.16 13.41 19.06 92.51 64.44 -62.77 -43.17 4.74 0.02 95.24 1.66 0.82 2.06 94.30 1.15 0.00 0.01 0.01 29 P H H 78.72 2.04 15.69 17.57 92.16 49.93 -64.64 -39.86 2.20 0.02 97.79 0.80 0.17 1.09 96.76 1.17 0.00 0.01 0.00 30 L H H 93.34 2.36 15.45 18.00 92.43 49.55 -65.54 -40.82 0.76 0.00 99.23 0.19 0.06 0.42 98.23 1.10 0.00 0.00 0.00 31 F H H 102.99 4.13 14.70 20.00 92.44 49.53 -65.36 -41.63 0.79 0.01 99.20 0.21 0.07 0.43 98.69 0.59 0.00 0.00 0.00 32 L H H 89.83 2.80 15.67 19.01 92.12 49.62 -64.87 -40.82 1.30 0.01 98.69 0.26 0.11 0.79 98.32 0.52 0.00 0.00 0.00 33 A H H 57.50 2.24 16.18 18.37 91.84 50.87 -64.60 -40.81 4.00 0.01 95.98 0.48 0.31 2.88 95.63 0.68 0.01 0.01 0.01 34 S H H 55.63 3.22 15.90 19.82 92.32 50.39 -65.92 -40.09 9.92 0.03 90.05 1.16 0.71 7.54 89.73 0.82 0.01 0.01 0.02 35 I H H 80.52 4.38 14.94 20.52 92.29 50.85 -65.14 -41.18 7.90 0.08 92.02 2.99 1.18 3.80 91.04 0.92 0.01 0.03 0.04 36 N H H 88.29 2.51 16.45 19.09 92.28 51.06 -64.67 -40.87 5.62 0.05 94.32 2.37 0.72 2.56 93.45 0.85 0.00 0.02 0.02 37 Y H H 129.44 1.92 16.61 17.96 92.23 49.81 -65.26 -41.21 4.30 0.04 95.66 1.36 0.54 2.39 94.70 0.97 0.01 0.02 0.02 38 T H H 61.82 4.17 15.36 20.72 92.36 49.60 -65.21 -41.44 3.18 0.03 96.79 1.02 0.39 1.75 96.07 0.74 0.00 0.02 0.01 39 Y H H 113.00 3.99 15.34 20.34 92.18 50.27 -64.68 -41.13 1.79 0.02 98.20 0.52 0.21 1.00 97.77 0.48 0.00 0.01 0.01 40 H H H 107.33 2.09 16.25 18.10 92.20 50.30 -64.87 -41.17 1.48 0.02 98.50 0.38 0.15 0.89 98.14 0.41 0.00 0.01 0.00 41 Y H H 121.33 2.40 15.78 18.30 92.31 49.43 -65.26 -41.64 1.63 0.02 98.35 0.35 0.17 1.06 97.91 0.50 0.01 0.01 0.00 42 I H H 78.69 4.30 14.26 19.87 92.36 49.13 -65.19 -41.75 1.61 0.02 98.36 0.33 0.16 1.06 97.91 0.52 0.00 0.01 0.00 43 Y H H 120.96 2.97 14.49 18.20 92.70 49.31 -65.65 -40.45 2.51 0.03 97.47 0.52 0.26 1.68 96.45 1.06 0.01 0.01 0.01 44 K H H 120.98 1.84 15.05 16.71 92.81 50.34 -66.21 -39.70 5.52 0.04 94.44 0.81 0.49 4.16 92.78 1.70 0.02 0.02 0.02 45 Y H H 127.93 2.71 14.06 17.37 93.67 47.16 -69.80 -39.05 9.38 0.07 90.55 1.57 1.07 6.80 88.37 2.10 0.03 0.03 0.03 46 Y H H 120.48 3.86 12.84 17.90 94.84 47.24 -70.98 -37.08 19.27 0.29 80.44 5.27 3.31 11.54 77.04 2.51 0.06 0.13 0.15 47 N H H 91.11 3.05 12.92 17.00 95.35 51.98 -71.12 -32.52 29.21 0.36 70.43 10.65 3.92 15.04 66.94 3.07 0.03 0.18 0.17 48 Y H H 140.78 2.47 12.89 16.02 95.75 56.81 -72.10 -34.87 28.91 0.48 70.61 9.29 5.36 15.40 64.52 4.88 0.06 0.25 0.23 49 N H H 91.25 3.61 12.58 17.36 97.05 52.35 -77.35 -26.55 29.27 0.48 70.26 13.01 4.35 12.78 64.72 4.66 0.02 0.25 0.20 50 Y H H 123.59 4.39 11.20 17.17 97.36 61.58 -72.09 -33.25 19.93 0.55 79.51 8.75 3.91 8.52 71.23 7.01 0.04 0.32 0.22 51 N H H 98.03 2.63 12.47 16.02 96.60 58.89 -71.98 -28.63 20.30 0.63 79.07 9.62 3.41 8.50 71.15 6.67 0.04 0.40 0.22 52 F H H 121.26 3.36 11.09 15.76 96.62 59.87 -72.45 -32.36 21.30 0.95 77.75 10.06 3.94 8.86 69.31 6.86 0.05 0.60 0.31 53 I H H 103.87 3.57 10.16 15.21 97.89 59.16 -75.99 -27.67 23.43 1.28 75.29 11.34 4.89 9.16 68.33 5.03 0.07 0.75 0.44 54 N H H 109.92 2.42 9.96 13.68 101.17 57.65 -82.11 0.57 36.53 0.84 62.63 15.86 6.61 15.43 57.64 3.63 0.04 0.40 0.39 55 N C H 115.79 2.22 8.67 12.38 102.12 76.86 -84.24 15.85 55.10 0.75 44.15 19.78 9.95 26.03 40.10 3.38 0.03 0.31 0.42 56 N C C 118.74 2.20 8.08 11.92 106.70 106.27 -89.61 62.52 76.93 0.61 22.46 48.88 2.88 23.83 21.75 2.02 0.00 0.27 0.37 57 T C C 100.62 2.64 9.83 14.17 108.21 143.51 -90.78 89.53 99.92 0.04 0.04 99.79 0.08 0.08 0.03 0.00 0.00 0.02 0.01