# 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 115.84 4.38 10.23 16.32 114.66 -167.93 -92.06 134.79 99.91 0.03 0.05 99.80 0.08 0.06 0.03 0.00 0.00 0.01 0.01 1 S C C 70.29 3.29 8.87 13.80 110.51 -125.03 -81.96 136.97 81.60 0.62 17.78 76.87 0.88 5.25 14.19 2.20 0.00 0.30 0.31 2 K C C 143.03 2.25 9.13 12.73 99.63 -149.70 -77.92 -19.98 62.93 1.49 35.58 42.71 8.30 11.80 29.03 6.72 0.01 0.74 0.69 3 F C H 137.71 2.39 8.66 12.30 97.48 70.99 -71.27 -29.37 49.17 2.86 47.97 31.91 7.50 10.45 37.14 10.31 0.02 1.79 0.88 4 Y H H 139.11 2.66 9.23 13.33 95.99 61.89 -70.50 -30.26 41.41 3.53 55.06 26.61 6.00 9.74 41.94 12.34 0.02 2.50 0.84 5 K H H 125.72 2.08 10.03 13.23 94.54 62.91 -67.56 -34.71 29.72 2.89 67.39 17.56 5.23 8.20 51.04 15.20 0.04 2.03 0.70 6 I H H 105.37 2.34 10.17 13.64 93.27 54.12 -67.62 -36.61 13.39 1.20 85.41 5.39 2.39 5.70 59.58 25.80 0.03 0.91 0.20 7 W H H 157.52 3.01 9.71 14.15 93.57 53.60 -71.29 -27.78 12.16 0.76 87.08 3.65 1.75 6.18 59.23 28.41 0.03 0.62 0.13 8 L H H 113.67 2.17 10.39 13.62 94.56 55.04 -76.12 -24.73 22.23 1.12 76.65 4.86 3.04 13.01 51.82 26.07 0.12 0.80 0.28 9 I H H 123.93 1.53 11.50 13.25 97.75 46.76 -86.99 -22.19 41.55 2.39 56.06 8.91 8.16 25.28 40.88 13.93 0.39 1.47 0.98 10 F C S 105.22 5.46 8.54 15.93 116.57 68.83 -100.86 133.13 79.38 4.40 16.23 29.49 43.68 6.17 14.45 1.79 0.07 1.27 3.08 11 D C C 79.37 3.35 12.16 16.99 108.69 -122.75 -85.53 116.63 99.11 0.14 0.75 96.79 2.06 0.28 0.71 0.05 0.00 0.05 0.06 12 P H H 81.52 4.74 10.27 17.19 92.92 -153.44 -61.22 -33.51 12.95 0.06 86.99 2.46 1.25 9.02 81.14 6.06 0.02 0.03 0.03 13 R H H 154.05 1.60 13.15 15.04 91.69 55.93 -65.17 -38.66 7.65 0.03 92.32 0.71 0.57 6.15 86.29 6.22 0.02 0.01 0.02 14 R H H 133.20 2.07 13.58 15.99 92.86 48.90 -67.55 -39.41 5.44 0.06 94.51 1.06 0.55 3.60 86.89 7.83 0.01 0.03 0.02 15 V H H 67.77 4.09 12.10 17.88 92.44 50.38 -65.01 -41.63 4.09 0.05 95.85 1.25 0.53 2.22 94.11 1.83 0.01 0.02 0.02 16 F H H 117.92 2.39 14.06 17.04 92.13 50.15 -65.11 -41.00 1.57 0.01 98.42 0.59 0.17 0.65 98.29 0.29 0.00 0.00 0.00 17 V H H 87.13 1.73 14.84 16.27 91.72 49.54 -64.54 -41.77 0.51 0.00 99.49 0.13 0.03 0.25 99.43 0.16 0.00 0.00 0.00 18 A H H 57.09 2.25 14.61 17.22 91.70 49.93 -64.27 -41.37 0.29 0.00 99.71 0.05 0.02 0.16 99.65 0.12 0.00 0.00 0.00 19 Q H H 97.86 2.53 14.62 17.67 91.88 49.73 -65.05 -40.33 0.31 0.00 99.69 0.04 0.01 0.19 99.68 0.08 0.00 0.00 0.00 20 G H H 36.03 2.78 14.08 17.79 91.91 51.22 -64.17 -41.01 0.47 0.00 99.53 0.06 0.02 0.30 99.55 0.07 0.00 0.00 0.00 21 V H H 87.55 1.65 15.34 16.45 92.00 50.14 -64.75 -41.52 0.31 0.00 99.69 0.03 0.01 0.21 99.71 0.04 0.00 0.00 0.00 22 F H H 120.15 1.81 15.07 16.59 92.04 49.96 -64.73 -41.17 0.17 0.00 99.83 0.02 0.01 0.11 99.84 0.03 0.00 0.00 0.00 23 L H H 90.95 2.74 14.13 17.67 91.89 50.34 -64.70 -41.05 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 121.72 2.21 14.75 17.25 91.87 50.21 -64.56 -41.23 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 97.24 1.50 15.98 16.54 91.75 49.89 -64.45 -41.62 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 88.68 2.24 15.56 17.80 91.72 49.53 -64.61 -41.58 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 47.78 4.21 13.70 19.64 91.58 51.12 -62.90 -41.50 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 85.47 2.14 15.87 17.90 91.70 50.20 -64.57 -41.33 0.08 0.00 99.92 0.00 0.00 0.05 99.93 0.01 0.00 0.00 0.00 29 M H H 107.25 1.51 16.23 16.72 91.91 49.98 -64.52 -41.60 0.12 0.00 99.88 0.01 0.00 0.09 99.89 0.02 0.00 0.00 0.00 30 I H H 86.12 3.17 14.94 18.93 91.84 49.11 -64.40 -42.17 0.12 0.00 99.88 0.01 0.00 0.08 99.87 0.03 0.00 0.00 0.00 31 H H H 90.48 5.16 13.68 20.37 91.67 50.77 -63.90 -40.99 0.20 0.00 99.80 0.01 0.01 0.14 99.74 0.10 0.00 0.00 0.00 32 L H H 99.91 1.65 15.44 16.61 91.61 50.19 -64.38 -40.88 0.29 0.00 99.71 0.01 0.01 0.23 99.54 0.21 0.00 0.00 0.00 33 M H H 107.98 1.72 15.06 16.42 92.05 49.73 -65.29 -40.64 0.74 0.00 99.26 0.03 0.03 0.63 98.69 0.61 0.00 0.00 0.00 34 L H H 73.08 5.85 11.92 19.54 92.39 49.52 -66.61 -38.03 3.53 0.01 96.46 0.15 0.16 3.18 94.95 1.54 0.01 0.00 0.00 35 L H H 100.61 4.01 11.87 17.47 92.41 55.00 -70.06 -24.01 21.84 0.05 78.11 0.98 1.10 19.71 76.18 1.95 0.03 0.02 0.03 36 S C T 89.46 1.03 13.11 13.61 95.07 55.78 -86.22 -6.63 62.94 0.29 36.78 4.97 5.90 49.88 36.43 2.48 0.03 0.11 0.21 37 N C S 73.54 5.90 7.74 15.77 115.31 96.79 -87.02 131.81 97.56 1.01 1.43 35.59 59.88 2.03 1.01 0.38 0.00 0.30 0.80 38 P C T 123.69 0.92 11.99 12.86 97.45 -137.12 -70.74 -12.61 91.52 0.48 8.00 15.35 19.03 57.29 1.80 5.96 0.00 0.24 0.32 39 G C T 55.33 2.16 11.91 15.02 98.62 60.19 -80.42 -4.97 91.81 0.63 7.56 19.11 16.30 56.61 1.67 5.63 0.00 0.33 0.37 40 F C C 90.13 9.18 8.38 18.67 111.75 91.60 -88.90 121.23 85.36 3.32 11.31 56.58 18.10 10.21 3.68 7.53 0.00 1.38 2.51 41 N C C 79.30 4.59 12.94 19.11 115.43 150.92 -114.11 120.58 89.82 2.09 8.09 77.49 7.10 5.22 4.46 3.38 0.00 1.01 1.33 42 W H G 151.79 5.87 11.21 18.74 94.06 -150.38 -66.02 -29.50 43.83 0.76 55.41 10.98 7.68 24.71 23.15 32.61 0.03 0.38 0.45 43 L H G 118.73 1.89 13.16 15.53 93.49 56.62 -72.37 -27.41 43.97 0.78 55.25 8.38 7.15 27.00 23.58 32.98 0.06 0.40 0.46 44 D H G 89.56 3.36 13.07 17.50 97.28 54.89 -81.66 -11.98 38.34 0.95 60.70 16.69 7.12 14.32 27.18 33.73 0.02 0.49 0.46 45 I H H 78.19 7.43 10.33 19.25 96.46 84.93 -67.29 -37.99 33.60 0.64 65.76 19.02 8.17 8.28 56.34 7.58 0.02 0.28 0.30 46 S H H 70.74 2.49 14.07 17.17 94.07 56.22 -65.73 -35.63 29.15 0.49 70.35 15.91 4.62 9.68 62.95 6.35 0.02 0.26 0.21 47 G H H 40.22 2.95 13.60 17.46 94.57 50.68 -65.23 -36.09 25.64 0.60 73.76 14.84 4.44 7.89 65.88 6.38 0.02 0.33 0.23 48 V H H 72.29 5.18 12.06 18.76 94.93 57.55 -68.76 -38.31 18.87 0.73 80.41 12.94 3.23 4.45 74.09 4.65 0.01 0.44 0.19 49 K H H 122.13 3.00 13.68 17.59 94.59 56.83 -68.35 -37.87 18.35 0.94 80.71 13.09 2.71 4.20 75.28 3.87 0.01 0.62 0.22 50 Y H H 138.16 2.72 12.60 16.16 95.55 55.26 -69.49 -37.01 18.42 0.96 80.63 12.36 2.98 4.60 75.47 3.72 0.01 0.63 0.22 51 E H H 117.82 2.37 12.44 15.57 95.16 56.38 -69.74 -35.25 20.88 0.98 78.15 13.95 3.25 5.06 73.38 3.50 0.01 0.63 0.23 52 R H H 144.49 2.41 11.44 14.80 95.64 55.75 -70.37 -34.21 23.68 1.48 74.84 15.63 3.68 6.02 69.61 3.71 0.02 0.98 0.35 53 V H H 97.31 2.43 9.48 13.20 96.09 55.09 -71.19 -32.78 26.96 1.73 71.31 16.90 4.29 7.48 66.01 3.74 0.03 1.09 0.47 54 A H H 85.29 1.41 8.90 11.22 97.34 56.22 -73.50 -23.51 38.54 1.93 59.53 21.21 5.69 13.15 54.81 3.35 0.04 1.06 0.68 55 A C C 87.23 1.47 7.93 10.58 100.88 64.88 -81.44 -6.07 63.30 1.21 35.49 41.37 1.85 18.90 34.51 2.17 0.00 0.60 0.59 56 E C C 142.10 2.11 10.21 13.74 104.16 75.32 -83.22 35.30 99.89 0.05 0.06 99.72 0.09 0.11 0.04 0.00 0.00 0.02 0.01