# 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 A C C 64.89 4.40 12.17 17.84 106.71 60.08 -82.12 113.33 99.80 0.03 0.17 99.71 0.06 0.08 0.12 0.00 0.00 0.01 0.00 1 T H H 89.62 2.48 10.38 13.98 97.51 71.75 -71.43 -36.30 41.56 0.31 58.13 34.77 1.05 4.91 57.92 1.09 0.00 0.12 0.13 2 V H H 96.63 2.24 10.20 13.44 94.83 54.28 -67.51 -38.86 23.14 0.23 76.64 15.05 2.73 5.00 75.91 1.13 0.00 0.09 0.08 3 A H H 65.48 1.94 11.49 14.16 93.16 53.19 -65.17 -40.12 8.63 0.10 91.27 5.42 1.19 2.30 89.76 1.25 0.00 0.05 0.03 4 F H H 125.60 1.66 12.28 14.19 92.53 50.56 -65.57 -40.64 3.58 0.04 96.38 1.84 0.52 1.29 95.33 0.98 0.00 0.02 0.01 5 A H H 59.14 2.52 12.48 15.92 92.33 50.85 -64.94 -40.76 2.03 0.01 97.96 0.86 0.25 0.84 97.43 0.60 0.00 0.01 0.00 6 R H H 136.84 2.04 14.00 16.32 92.23 50.59 -65.18 -40.37 1.38 0.01 98.62 0.49 0.17 0.62 98.32 0.38 0.00 0.00 0.00 7 E H H 107.48 1.94 14.48 16.50 92.15 50.26 -64.89 -40.54 1.43 0.00 98.57 0.41 0.15 0.73 98.36 0.34 0.00 0.00 0.00 8 A H H 55.01 2.83 13.60 17.40 92.03 50.85 -64.54 -40.61 1.77 0.01 98.22 0.47 0.18 0.95 98.01 0.39 0.00 0.00 0.00 9 R H H 131.70 2.38 14.19 17.06 92.35 50.66 -65.08 -39.98 2.13 0.01 97.86 0.59 0.23 1.12 97.50 0.55 0.00 0.00 0.00 10 T H H 70.93 2.26 13.71 16.46 92.06 50.68 -65.03 -40.60 3.22 0.02 96.75 0.89 0.37 1.84 95.72 1.17 0.00 0.01 0.01 11 E H H 107.28 2.27 13.08 15.98 92.50 51.39 -66.00 -38.90 4.86 0.03 95.11 1.11 0.51 3.05 93.04 2.26 0.01 0.02 0.01 12 V H H 89.91 3.12 11.53 15.86 92.82 51.72 -67.58 -34.84 8.60 0.05 91.34 1.63 0.88 5.83 86.47 5.12 0.01 0.03 0.02 13 R H H 165.88 1.72 12.00 14.36 93.15 56.36 -70.49 -24.61 30.04 0.12 69.84 3.02 2.13 24.20 64.22 6.26 0.04 0.06 0.07 14 K C T 155.16 1.15 11.56 12.76 96.32 54.93 -82.12 -10.24 56.54 0.27 43.19 6.53 4.38 44.36 38.31 6.11 0.02 0.13 0.17 15 V C C 96.01 4.13 8.15 14.32 112.89 89.73 -86.68 124.54 80.02 4.52 15.46 55.45 14.66 9.17 13.60 2.80 0.02 2.24 2.07 16 I C C 127.84 1.88 10.51 13.77 116.97 -163.66 -104.23 131.01 88.41 7.88 3.72 78.48 6.57 2.78 3.37 0.80 0.00 4.08 3.92 17 W C C 176.21 3.57 9.58 15.37 115.20 -139.87 -92.06 128.73 97.09 2.50 0.41 86.76 10.22 0.48 0.31 0.11 0.00 1.48 0.64 18 P C C 64.70 7.22 8.67 17.69 115.30 -115.18 -68.76 150.84 98.62 0.86 0.51 93.41 4.77 0.62 0.33 0.12 0.00 0.44 0.32 19 T C C 85.80 1.67 12.82 14.58 119.37 -117.06 -79.54 164.58 97.31 1.18 1.51 92.75 3.83 0.61 1.38 0.18 0.00 0.30 0.96 20 R H H 178.79 1.36 10.52 12.77 92.59 -100.63 -59.18 -39.62 4.24 0.01 95.75 0.98 1.03 2.08 95.30 0.60 0.00 0.00 0.01 21 Q H H 132.14 0.87 12.54 12.61 92.68 51.60 -65.10 -39.47 2.79 0.01 97.20 0.51 0.37 1.68 96.77 0.67 0.00 0.00 0.00 22 E H H 94.84 3.42 11.73 16.63 92.47 49.37 -66.72 -39.52 1.70 0.01 98.29 0.52 0.20 0.89 97.63 0.75 0.00 0.00 0.00 23 T H H 62.98 4.54 11.80 18.10 92.07 51.61 -64.64 -41.48 0.77 0.00 99.23 0.23 0.08 0.36 99.09 0.24 0.00 0.00 0.00 24 L H H 101.08 1.51 15.12 15.91 92.13 49.75 -64.68 -41.22 0.71 0.00 99.29 0.15 0.05 0.37 99.30 0.12 0.00 0.00 0.00 25 H H H 112.84 1.84 15.33 16.84 92.47 49.30 -65.16 -40.98 0.80 0.00 99.20 0.15 0.06 0.45 99.24 0.11 0.00 0.00 0.00 26 T H H 57.41 5.11 13.19 20.08 92.37 50.31 -64.73 -41.60 0.66 0.00 99.34 0.13 0.05 0.34 99.40 0.08 0.00 0.00 0.00 27 T H H 74.18 2.96 15.09 18.76 91.96 50.02 -64.53 -41.17 0.38 0.00 99.62 0.06 0.02 0.20 99.67 0.05 0.00 0.00 0.00 28 L H H 103.86 1.41 16.33 16.58 92.30 49.39 -65.10 -41.25 0.17 0.00 99.83 0.02 0.01 0.09 99.85 0.03 0.00 0.00 0.00 29 I H H 92.84 2.46 15.65 18.26 92.30 49.12 -65.14 -42.14 0.11 0.00 99.89 0.01 0.00 0.06 99.91 0.02 0.00 0.00 0.00 30 V H H 70.86 4.43 14.22 20.07 92.01 48.91 -64.27 -41.98 0.07 0.00 99.93 0.01 0.00 0.04 99.94 0.01 0.00 0.00 0.00 31 A H H 61.88 2.36 15.74 18.25 91.74 49.69 -63.61 -41.45 0.06 0.00 99.94 0.00 0.00 0.03 99.95 0.01 0.00 0.00 0.00 32 A H H 64.48 1.47 16.70 16.95 91.84 49.53 -64.68 -41.58 0.07 0.00 99.93 0.00 0.00 0.04 99.94 0.01 0.00 0.00 0.00 33 V H H 78.21 2.68 15.71 18.71 92.03 49.03 -65.04 -41.73 0.08 0.00 99.92 0.00 0.00 0.05 99.94 0.01 0.00 0.00 0.00 34 T H H 64.91 4.18 14.41 19.79 91.81 49.96 -64.20 -41.23 0.09 0.00 99.91 0.01 0.00 0.05 99.93 0.01 0.00 0.00 0.00 35 A H H 63.69 1.83 16.07 17.35 91.66 49.98 -63.78 -41.58 0.09 0.00 99.91 0.01 0.00 0.05 99.93 0.01 0.00 0.00 0.00 36 V H H 91.26 1.31 16.66 16.43 92.05 49.04 -64.87 -42.14 0.09 0.00 99.91 0.01 0.00 0.06 99.92 0.02 0.00 0.00 0.00 37 M H H 96.73 2.69 14.95 18.20 91.89 49.46 -64.70 -41.01 0.12 0.00 99.88 0.01 0.00 0.07 99.89 0.02 0.00 0.00 0.00 38 S H H 54.00 3.52 13.82 18.45 91.62 51.34 -63.66 -41.14 0.20 0.00 99.80 0.02 0.01 0.12 99.82 0.03 0.00 0.00 0.00 39 L H H 103.32 1.35 15.85 16.10 91.81 50.06 -64.73 -41.20 0.14 0.00 99.86 0.01 0.00 0.09 99.86 0.03 0.00 0.00 0.00 40 I H H 102.57 1.44 15.49 16.01 92.01 49.45 -64.48 -41.99 0.17 0.00 99.83 0.01 0.01 0.11 99.83 0.04 0.00 0.00 0.00 41 L H H 89.05 2.80 14.12 17.71 91.96 49.31 -64.79 -41.48 0.32 0.00 99.67 0.02 0.01 0.23 99.66 0.07 0.00 0.00 0.00 42 W H H 149.18 2.07 14.68 16.90 92.05 49.96 -64.56 -41.14 0.71 0.00 99.29 0.06 0.03 0.52 99.25 0.14 0.00 0.00 0.00 43 G H H 41.40 1.50 15.33 16.06 91.89 50.42 -64.09 -41.51 1.63 0.00 98.36 0.14 0.09 1.22 98.31 0.23 0.00 0.00 0.00 44 L H H 95.97 1.67 15.28 16.39 92.30 48.68 -65.12 -41.42 2.03 0.01 97.96 0.23 0.16 1.45 97.82 0.33 0.00 0.00 0.00 45 D H H 75.51 2.97 13.90 17.77 91.84 50.52 -64.63 -40.67 2.92 0.01 97.07 0.48 0.25 1.91 96.97 0.38 0.00 0.00 0.00 46 G H H 37.11 2.26 13.96 16.75 91.75 51.12 -64.18 -40.96 3.34 0.00 96.66 0.47 0.26 2.29 96.49 0.48 0.00 0.00 0.00 47 I H H 100.66 1.42 14.63 15.33 92.00 50.28 -64.66 -41.47 1.91 0.00 98.09 0.30 0.17 1.25 97.79 0.49 0.00 0.00 0.00 48 L H H 97.12 1.67 13.89 15.41 92.09 50.20 -64.63 -41.06 1.45 0.00 98.55 0.31 0.12 0.85 97.95 0.76 0.00 0.00 0.00 49 V H H 83.60 2.06 12.45 15.15 91.91 50.46 -64.82 -40.96 1.25 0.01 98.75 0.22 0.09 0.79 97.53 1.36 0.00 0.00 0.00 50 R H H 144.54 1.34 12.34 13.64 92.31 50.95 -65.18 -39.73 1.88 0.01 98.11 0.23 0.12 1.36 95.78 2.51 0.00 0.00 0.00 51 L H H 108.12 1.14 11.35 12.27 92.44 50.69 -65.62 -38.81 3.24 0.01 96.74 0.37 0.22 2.37 93.28 3.74 0.00 0.01 0.00 52 V H H 101.67 1.40 9.94 11.85 93.08 51.57 -67.71 -36.22 7.38 0.06 92.56 1.05 0.65 5.22 86.04 6.97 0.01 0.04 0.02 53 S H H 85.37 1.16 9.01 10.83 93.44 55.93 -70.88 -26.40 35.38 0.13 64.50 2.87 1.82 29.59 59.51 6.04 0.02 0.06 0.08 54 F C H 166.05 0.84 8.65 9.70 96.96 50.78 -82.70 -14.83 56.02 0.12 43.86 14.46 1.02 38.93 41.79 3.67 0.00 0.05 0.08 55 I C C 118.90 2.73 10.20 14.30 103.23 73.56 -81.51 7.32 99.91 0.06 0.04 99.81 0.08 0.05 0.02 0.00 0.00 0.02 0.01