# 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 115.03 4.43 10.24 16.37 114.51 -167.97 -91.80 135.11 99.90 0.03 0.06 99.79 0.08 0.07 0.03 0.00 0.00 0.01 0.01 1 S C C 69.97 3.27 8.91 13.79 110.29 -123.12 -81.59 137.09 79.78 0.57 19.64 74.59 0.93 5.75 15.57 2.59 0.00 0.28 0.29 2 K C C 142.83 2.23 9.15 12.73 99.51 -147.60 -76.72 -20.26 60.81 1.26 37.92 40.08 8.36 12.46 30.10 7.76 0.01 0.62 0.62 3 F H H 138.53 2.29 8.70 12.21 97.10 68.68 -70.66 -30.30 47.33 2.27 50.40 29.43 7.60 11.06 37.80 11.99 0.02 1.32 0.79 4 Y H H 139.50 2.61 9.22 13.24 95.90 60.91 -71.02 -30.12 41.16 2.88 55.96 25.70 6.04 10.09 41.59 13.82 0.02 1.93 0.81 5 K H H 124.69 2.18 9.93 13.29 94.57 63.74 -67.99 -33.94 30.97 2.43 66.60 18.11 5.37 8.51 49.71 15.97 0.04 1.62 0.67 6 I H H 105.68 2.36 10.06 13.58 93.27 54.65 -67.59 -36.08 13.81 1.10 85.08 5.57 2.45 5.81 58.10 27.02 0.03 0.83 0.20 7 W H H 160.58 2.85 9.67 13.93 93.63 54.02 -71.84 -26.84 12.33 0.69 86.98 3.70 1.73 6.23 57.45 30.17 0.03 0.58 0.12 8 M H H 125.16 2.12 10.32 13.49 94.96 56.06 -76.33 -23.53 22.45 0.96 76.59 4.96 3.04 12.95 50.10 27.90 0.12 0.66 0.27 9 I H H 123.66 1.60 11.35 13.28 98.28 48.39 -86.75 -21.83 41.67 2.08 56.25 9.24 8.46 24.85 39.75 15.14 0.42 1.15 0.99 10 F C S 105.81 5.50 8.51 15.93 116.85 68.43 -99.72 132.81 80.49 4.00 15.50 29.06 45.45 5.86 13.87 1.71 0.06 1.11 2.89 11 D C C 79.32 3.38 12.16 17.04 108.53 -123.68 -86.21 116.08 99.13 0.13 0.74 96.88 2.00 0.27 0.71 0.05 0.00 0.04 0.05 12 P H H 81.39 4.76 10.32 17.26 92.94 -153.73 -61.63 -33.64 12.49 0.05 87.46 2.65 1.23 8.39 83.01 4.66 0.01 0.02 0.03 13 R H H 153.50 1.61 13.18 15.06 91.67 55.66 -65.24 -38.65 7.13 0.03 92.84 0.71 0.55 5.67 88.27 4.76 0.02 0.01 0.01 14 R H H 132.56 2.12 13.57 16.08 92.89 48.98 -67.53 -39.24 4.84 0.05 95.12 1.02 0.50 3.14 89.16 6.12 0.01 0.03 0.01 15 V H H 67.60 4.14 12.09 17.92 92.44 50.44 -65.03 -41.53 3.29 0.04 96.68 1.04 0.41 1.74 95.42 1.36 0.00 0.01 0.01 16 F H H 118.23 2.36 14.10 17.01 92.03 50.15 -65.10 -41.03 1.19 0.00 98.81 0.43 0.12 0.50 98.73 0.22 0.00 0.00 0.00 17 V H H 87.20 1.73 14.86 16.31 91.79 49.46 -64.60 -41.86 0.39 0.00 99.60 0.09 0.02 0.19 99.57 0.12 0.00 0.00 0.00 18 A H H 56.80 2.30 14.61 17.33 91.74 49.92 -64.26 -41.35 0.25 0.00 99.75 0.04 0.01 0.14 99.72 0.09 0.00 0.00 0.00 19 Q H H 97.73 2.54 14.66 17.72 91.94 49.87 -65.05 -40.32 0.27 0.00 99.73 0.03 0.01 0.17 99.72 0.06 0.00 0.00 0.00 20 G H H 35.96 2.78 14.13 17.83 91.95 51.27 -64.11 -40.98 0.41 0.00 99.59 0.04 0.02 0.27 99.61 0.06 0.00 0.00 0.00 21 V H H 87.18 1.69 15.34 16.55 91.99 50.16 -64.76 -41.53 0.29 0.00 99.71 0.02 0.01 0.20 99.74 0.04 0.00 0.00 0.00 22 F H H 120.05 1.83 15.11 16.66 92.07 50.00 -64.75 -41.29 0.16 0.00 99.84 0.02 0.00 0.10 99.85 0.02 0.00 0.00 0.00 23 L H H 91.30 2.70 14.23 17.68 91.90 50.31 -64.75 -41.07 0.06 0.00 99.94 0.00 0.00 0.04 99.94 0.01 0.00 0.00 0.00 24 F H H 120.85 2.29 14.77 17.38 91.90 50.18 -64.54 -41.14 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 96.79 1.55 15.97 16.66 91.76 49.97 -64.52 -41.69 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 88.84 2.24 15.59 17.84 91.74 49.72 -64.68 -41.58 0.04 0.00 99.96 0.00 0.00 0.03 99.96 0.01 0.00 0.00 0.00 27 A H H 47.95 4.20 13.78 19.69 91.55 51.19 -62.98 -41.48 0.06 0.00 99.94 0.00 0.00 0.04 99.95 0.01 0.00 0.00 0.00 28 V H H 84.89 2.23 15.85 18.05 91.77 50.23 -64.57 -41.18 0.07 0.00 99.93 0.00 0.00 0.05 99.93 0.01 0.00 0.00 0.00 29 M H H 106.93 1.56 16.22 16.86 91.90 50.16 -64.66 -41.49 0.12 0.00 99.88 0.01 0.00 0.09 99.88 0.02 0.00 0.00 0.00 30 I H H 86.39 3.22 14.99 19.02 91.89 49.21 -64.51 -42.11 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 90.73 5.10 13.74 20.34 91.71 50.85 -64.01 -40.97 0.23 0.00 99.77 0.01 0.01 0.17 99.69 0.12 0.00 0.00 0.00 32 L H H 99.19 1.73 15.47 16.80 91.63 50.56 -64.35 -40.95 0.34 0.00 99.66 0.02 0.01 0.27 99.43 0.27 0.00 0.00 0.00 33 I H H 100.06 1.81 15.13 16.66 92.13 49.61 -65.31 -40.81 0.81 0.00 99.18 0.05 0.04 0.69 98.54 0.69 0.00 0.00 0.00 34 L H H 73.23 5.99 11.98 19.71 92.48 50.02 -66.54 -38.17 3.50 0.01 96.49 0.18 0.18 3.09 94.94 1.60 0.01 0.00 0.00 35 L H H 100.97 3.93 12.06 17.55 92.30 54.67 -71.38 -23.40 23.14 0.05 76.80 1.02 1.13 20.90 74.82 2.05 0.03 0.02 0.03 36 S C T 87.28 1.18 13.31 14.12 94.87 56.41 -85.73 -6.56 63.52 0.30 36.18 5.25 5.73 50.49 35.61 2.58 0.03 0.12 0.21 37 T C S 58.77 6.19 7.80 16.15 115.60 93.84 -89.68 132.87 96.85 0.92 2.23 35.52 58.53 2.66 1.73 0.53 0.00 0.26 0.78 38 P C T 120.26 1.19 11.90 13.41 95.07 -136.54 -70.18 -15.73 83.55 0.48 15.97 17.77 19.69 46.74 4.87 10.32 0.00 0.22 0.38 39 S C T 84.01 2.08 11.63 14.70 98.72 67.90 -83.26 -5.73 81.77 0.77 17.45 18.59 16.84 47.04 6.00 10.62 0.00 0.36 0.54 40 Y C C 103.34 8.52 8.67 18.42 111.27 70.87 -94.73 111.88 75.81 3.18 21.01 43.08 18.62 14.32 9.45 10.94 0.02 1.33 2.23 41 N C C 76.69 4.74 12.29 18.75 114.94 135.22 -99.42 123.15 82.32 1.99 15.69 68.67 7.36 6.02 11.98 3.87 0.00 0.93 1.17 42 W H H 155.73 4.58 11.60 17.92 93.87 -144.93 -65.72 -31.13 34.76 0.63 64.61 9.45 6.40 18.94 50.22 14.20 0.11 0.33 0.34 43 L H H 112.89 1.92 13.45 15.70 93.26 55.81 -68.80 -33.59 31.18 0.55 68.27 7.50 4.99 18.34 54.51 13.97 0.11 0.30 0.27 44 E H H 106.86 3.28 13.53 17.82 94.12 51.50 -70.08 -32.34 21.86 0.53 77.62 10.27 3.96 8.26 63.81 13.17 0.03 0.31 0.19 45 I H H 76.98 5.23 12.15 19.17 93.32 58.06 -65.25 -41.18 15.20 0.28 84.53 8.84 2.87 4.68 79.26 4.10 0.01 0.15 0.09 46 S H H 58.86 2.70 14.64 17.96 92.46 51.65 -64.98 -38.93 11.88 0.23 87.89 7.32 1.67 3.73 83.78 3.30 0.01 0.14 0.07 47 A H H 58.35 2.54 14.23 17.42 92.52 51.58 -65.74 -39.57 7.70 0.15 92.15 3.88 1.25 3.04 88.56 3.13 0.01 0.10 0.04 48 A H H 52.18 3.51 13.44 18.34 92.43 51.62 -64.79 -39.92 7.22 0.15 92.63 3.53 1.10 2.93 89.54 2.75 0.01 0.10 0.04 49 K H H 118.42 2.50 14.07 17.25 92.60 51.38 -65.68 -39.55 8.85 0.21 90.94 4.30 1.36 3.69 87.63 2.80 0.01 0.14 0.06 50 Y H H 137.97 2.00 13.35 15.73 92.95 50.94 -66.22 -39.35 11.16 0.29 88.56 5.18 1.81 4.73 85.31 2.68 0.02 0.17 0.09 51 N H H 96.88 2.03 12.67 15.27 93.43 52.54 -67.69 -36.25 17.71 0.44 81.85 8.91 2.74 6.83 78.38 2.73 0.02 0.25 0.14 52 R H H 149.01 1.84 12.30 14.64 94.11 53.98 -69.35 -34.89 24.83 0.92 74.25 14.12 4.00 7.85 70.30 2.89 0.02 0.54 0.27 53 V H H 91.51 2.41 10.49 14.04 95.99 55.37 -71.54 -33.09 29.55 1.73 68.72 18.74 4.74 7.37 64.65 2.96 0.02 1.06 0.45 54 A H H 77.28 1.72 9.52 12.20 97.28 60.12 -72.06 -24.68 37.09 2.60 60.32 23.85 5.33 9.06 56.11 3.31 0.02 1.64 0.68 55 V H H 117.47 1.30 8.39 10.53 101.07 60.27 -80.14 -11.78 47.35 3.61 49.04 28.41 6.80 12.94 45.21 3.35 0.03 2.20 1.05 56 A C C 86.79 1.57 7.49 10.32 103.30 73.17 -80.96 11.58 68.36 1.83 29.82 49.65 1.68 15.43 29.55 1.94 0.00 1.03 0.73 57 E C C 143.28 2.01 10.27 13.62 105.92 64.42 -82.75 90.49 99.86 0.06 0.08 99.69 0.09 0.12 0.06 0.00 0.00 0.03 0.01