# 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 114.99 4.46 10.29 16.43 114.48 -168.94 -91.62 133.98 99.91 0.03 0.06 99.81 0.08 0.06 0.03 0.00 0.00 0.01 0.01 1 S C C 70.01 3.29 8.96 13.86 110.32 -123.22 -81.64 137.40 80.17 0.57 19.26 75.18 0.89 5.53 15.40 2.43 0.00 0.28 0.29 2 K C C 142.89 2.24 9.20 12.78 99.08 -148.91 -76.54 -21.88 61.33 1.29 37.38 40.78 8.23 12.36 30.28 7.10 0.01 0.63 0.63 3 F H H 137.17 2.40 8.74 12.38 97.06 69.95 -70.52 -29.30 48.20 2.24 49.56 30.70 7.49 10.78 38.23 10.69 0.02 1.31 0.79 4 Y H H 138.49 2.66 9.33 13.41 95.75 61.52 -69.62 -30.42 41.08 2.71 56.21 26.21 5.98 9.79 43.08 12.34 0.02 1.78 0.79 5 K H H 125.79 2.05 10.15 13.28 94.53 61.88 -67.75 -35.57 30.27 2.06 67.68 17.70 5.30 8.50 52.25 14.24 0.04 1.35 0.60 6 I H H 104.59 2.36 10.26 13.76 93.30 53.49 -67.66 -36.85 13.57 1.01 85.42 5.48 2.44 5.78 61.39 23.95 0.03 0.73 0.20 7 W H H 156.25 3.12 9.77 14.34 93.57 53.68 -71.11 -27.82 11.63 0.56 87.80 3.44 1.64 6.00 61.39 26.95 0.03 0.45 0.10 8 L H H 113.93 2.17 10.51 13.70 94.50 54.83 -75.80 -24.02 21.36 0.73 77.90 4.37 2.79 12.94 54.20 24.87 0.11 0.50 0.22 9 V H H 109.37 1.54 11.62 13.37 97.95 46.03 -86.75 -23.21 40.29 1.41 58.30 7.59 7.59 25.77 43.44 13.81 0.33 0.77 0.70 10 F C S 105.40 5.49 8.62 16.02 116.29 67.13 -100.67 133.85 78.56 3.34 18.10 26.95 44.58 6.89 16.30 1.82 0.06 0.91 2.49 11 D C C 78.94 3.44 12.20 17.14 108.75 -122.86 -85.35 116.38 99.00 0.13 0.88 96.60 2.11 0.30 0.85 0.05 0.00 0.04 0.05 12 P H H 81.04 4.79 10.38 17.34 93.00 -153.85 -61.41 -33.92 12.43 0.05 87.52 2.82 1.25 8.20 83.25 4.42 0.01 0.02 0.03 13 R H H 153.18 1.65 13.24 15.20 91.69 55.56 -65.25 -38.59 7.02 0.03 92.95 0.75 0.56 5.52 88.67 4.46 0.02 0.01 0.01 14 R H H 132.52 2.12 13.65 16.15 92.85 48.87 -67.45 -39.27 4.76 0.05 95.19 1.06 0.50 3.06 89.60 5.73 0.01 0.03 0.01 15 V H H 67.59 4.13 12.19 18.00 92.39 50.45 -65.08 -41.65 2.98 0.03 96.99 0.95 0.36 1.54 95.94 1.18 0.00 0.01 0.01 16 F H H 117.69 2.40 14.15 17.14 92.00 50.15 -65.11 -41.01 1.06 0.00 98.93 0.37 0.10 0.45 98.86 0.21 0.00 0.00 0.00 17 V H H 86.89 1.75 14.90 16.40 91.77 49.51 -64.58 -41.77 0.38 0.00 99.61 0.09 0.02 0.19 99.58 0.11 0.00 0.00 0.00 18 A H H 56.72 2.30 14.67 17.37 91.75 49.93 -64.28 -41.29 0.26 0.00 99.74 0.04 0.01 0.14 99.71 0.09 0.00 0.00 0.00 19 Q H H 97.50 2.57 14.68 17.78 91.92 49.81 -64.96 -40.34 0.29 0.00 99.71 0.03 0.01 0.18 99.71 0.06 0.00 0.00 0.00 20 G H H 35.87 2.83 14.13 17.92 91.98 51.28 -64.09 -40.95 0.43 0.00 99.57 0.05 0.02 0.28 99.59 0.06 0.00 0.00 0.00 21 V H H 87.23 1.69 15.37 16.58 91.97 50.06 -64.78 -41.46 0.27 0.00 99.73 0.02 0.01 0.18 99.75 0.03 0.00 0.00 0.00 22 F H H 119.98 1.83 15.15 16.69 92.09 49.96 -64.76 -41.23 0.15 0.00 99.84 0.01 0.00 0.09 99.86 0.02 0.00 0.00 0.00 23 L H H 90.97 2.77 14.22 17.76 91.99 50.32 -64.77 -41.00 0.07 0.00 99.93 0.00 0.00 0.04 99.94 0.01 0.00 0.00 0.00 24 F H H 120.72 2.34 14.77 17.44 91.96 50.25 -64.55 -41.25 0.04 0.00 99.96 0.00 0.00 0.02 99.96 0.01 0.00 0.00 0.00 25 L H H 97.17 1.53 16.01 16.66 91.80 49.95 -64.63 -41.73 0.04 0.00 99.96 0.00 0.00 0.03 99.96 0.01 0.00 0.00 0.00 26 L H H 89.17 2.23 15.64 17.85 91.76 49.67 -64.70 -41.50 0.05 0.00 99.95 0.00 0.00 0.03 99.96 0.01 0.00 0.00 0.00 27 A H H 47.42 4.32 13.73 19.79 91.59 51.26 -63.02 -41.38 0.06 0.00 99.94 0.00 0.00 0.04 99.94 0.01 0.00 0.00 0.00 28 V H H 84.73 2.24 15.87 18.10 91.79 50.20 -64.50 -41.22 0.08 0.00 99.92 0.00 0.00 0.05 99.93 0.01 0.00 0.00 0.00 29 L H H 97.36 1.56 16.30 16.91 91.86 50.05 -64.62 -41.57 0.12 0.00 99.88 0.01 0.00 0.08 99.89 0.02 0.00 0.00 0.00 30 I H H 86.53 3.21 15.02 19.03 91.87 49.06 -64.49 -42.03 0.15 0.00 99.85 0.01 0.01 0.10 99.85 0.04 0.00 0.00 0.00 31 H H H 90.30 5.19 13.68 20.38 91.71 50.86 -63.96 -41.02 0.26 0.00 99.74 0.02 0.01 0.19 99.66 0.12 0.00 0.00 0.00 32 L H H 99.58 1.74 15.49 16.83 91.63 50.55 -64.40 -40.98 0.37 0.00 99.63 0.02 0.01 0.30 99.38 0.29 0.00 0.00 0.00 33 I H H 100.85 1.75 15.18 16.56 92.05 49.48 -65.37 -41.03 0.85 0.00 99.15 0.05 0.04 0.72 98.47 0.73 0.00 0.00 0.00 34 L H H 74.14 5.75 12.14 19.65 92.55 49.87 -66.26 -38.44 3.52 0.01 96.47 0.17 0.18 3.13 94.93 1.59 0.01 0.00 0.00 35 L H H 99.06 4.10 12.09 17.76 92.26 54.44 -71.41 -23.46 22.70 0.05 77.25 0.99 1.10 20.50 75.31 2.00 0.03 0.02 0.03 36 S C T 86.16 1.27 13.35 14.38 94.89 56.17 -86.56 -6.60 64.03 0.30 35.67 5.63 5.84 50.55 35.00 2.62 0.03 0.12 0.21 37 T C S 57.72 6.20 8.06 16.45 116.05 95.18 -87.77 134.06 96.57 0.91 2.52 38.07 55.79 2.51 2.00 0.58 0.00 0.25 0.79 38 P C T 119.96 1.18 12.00 13.54 94.58 -138.60 -67.52 -21.10 68.90 0.39 30.71 11.75 13.49 44.06 9.79 20.39 0.01 0.18 0.34 39 A C T 80.98 2.19 11.77 14.98 95.52 66.33 -75.50 -15.90 66.84 0.60 32.56 11.08 11.60 44.21 11.46 20.87 0.02 0.29 0.47 40 F C C 91.75 8.54 8.86 18.62 107.39 58.16 -94.63 70.29 64.29 2.56 33.14 31.77 15.94 17.48 12.58 19.47 0.03 1.15 1.59 41 N C C 76.81 5.08 12.38 19.17 109.77 116.06 -86.32 108.89 76.89 1.96 21.15 62.50 7.31 6.88 15.96 5.29 0.00 0.90 1.16 42 W H H 153.63 4.63 12.00 18.28 94.05 -150.96 -65.83 -31.13 32.05 0.58 67.37 10.69 6.43 16.00 56.13 10.07 0.08 0.30 0.31 43 L H H 110.24 2.17 13.66 16.23 93.52 55.04 -70.51 -32.59 27.06 0.45 72.49 7.90 4.75 15.04 62.09 9.69 0.08 0.25 0.21 44 T H H 75.68 3.34 13.75 18.08 93.91 51.62 -70.44 -33.75 21.29 0.44 78.27 10.75 3.67 7.84 68.09 9.22 0.02 0.25 0.16 45 V H H 69.08 4.94 12.43 19.06 93.24 57.06 -65.54 -40.76 14.77 0.27 84.97 8.65 2.78 4.51 79.87 3.94 0.01 0.14 0.09 46 A H H 57.22 2.98 14.17 18.08 92.47 52.94 -64.11 -39.50 11.24 0.23 88.53 6.79 1.74 3.53 84.51 3.22 0.01 0.13 0.06 47 T H H 81.76 2.10 14.75 16.98 93.05 50.62 -66.33 -39.15 9.92 0.24 89.84 5.49 1.58 3.55 85.98 3.17 0.01 0.15 0.06 48 A H H 54.89 3.53 13.39 18.24 92.87 51.66 -65.60 -39.66 10.28 0.23 89.49 5.62 1.60 3.65 86.17 2.74 0.01 0.14 0.07 49 K H H 121.15 2.66 14.06 17.52 92.87 51.46 -66.30 -39.17 12.28 0.28 87.44 6.88 1.95 4.24 84.19 2.49 0.01 0.16 0.09 50 H H H 121.25 2.00 13.78 16.09 93.38 51.63 -66.72 -38.83 14.05 0.32 85.63 7.11 2.17 5.36 82.59 2.47 0.01 0.18 0.10 51 G H H 42.17 2.25 13.45 16.25 93.92 50.86 -65.02 -39.55 19.60 0.40 80.00 10.44 2.89 6.92 76.75 2.63 0.01 0.22 0.13 52 Y H H 136.12 2.52 12.47 15.75 93.99 51.40 -68.64 -38.57 20.72 0.70 78.57 12.91 3.49 5.68 74.41 2.91 0.01 0.40 0.20 53 V H H 87.02 2.67 11.33 15.10 94.49 53.38 -68.75 -38.66 21.52 0.95 77.53 14.28 3.51 5.27 73.03 3.08 0.01 0.57 0.25 54 A H H 74.75 1.67 10.70 13.00 94.99 54.90 -68.97 -35.74 26.90 1.05 72.05 16.70 3.98 7.60 67.24 3.53 0.01 0.61 0.32 55 A H H 86.56 1.20 9.20 11.01 96.27 55.57 -72.56 -24.61 37.83 1.10 61.07 20.14 5.41 13.72 56.23 3.47 0.02 0.56 0.44 56 A C C 86.04 1.57 7.80 10.58 100.08 59.69 -79.58 -10.81 60.69 0.65 38.66 39.69 1.58 18.24 37.78 2.07 0.00 0.30 0.33 57 Q C C 135.62 2.12 10.27 13.72 103.84 79.80 -81.14 40.23 99.89 0.03 0.08 99.68 0.09 0.15 0.06 0.00 0.00 0.01 0.00