# 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 108.84 4.29 11.20 16.86 107.05 60.43 -80.48 90.42 99.93 0.01 0.06 99.85 0.05 0.05 0.04 0.00 0.00 0.00 0.00 1 D C C 94.24 2.60 9.76 13.63 100.53 76.00 -72.77 -28.54 61.45 0.20 38.35 57.45 0.62 3.92 36.68 1.16 0.00 0.06 0.11 2 Q H H 125.59 1.40 9.71 11.74 94.09 58.31 -67.00 -36.74 15.55 0.12 84.33 6.44 2.56 6.94 78.94 4.99 0.02 0.05 0.06 3 V H H 92.51 1.95 10.37 13.18 92.68 51.75 -66.28 -39.39 9.24 0.08 90.68 3.53 1.41 4.35 83.42 7.20 0.01 0.05 0.03 4 M H H 104.05 2.61 10.80 14.75 92.49 51.65 -66.07 -37.61 5.34 0.05 94.62 1.97 0.75 2.49 86.08 8.66 0.00 0.03 0.02 5 Q H H 111.25 1.95 12.04 14.65 92.76 52.65 -66.50 -37.31 8.14 0.06 91.80 1.60 0.91 5.20 83.11 9.10 0.02 0.03 0.02 6 F H H 133.71 1.66 12.61 14.43 93.73 48.84 -70.46 -35.66 18.19 0.08 81.73 1.81 1.67 14.05 74.86 7.47 0.05 0.04 0.05 7 V H H 77.60 3.77 12.01 17.19 95.37 48.75 -77.01 -30.45 25.79 0.14 74.07 3.60 4.52 18.15 69.98 3.52 0.07 0.05 0.12 8 E H H 100.11 3.57 12.85 17.82 93.58 64.88 -64.25 -41.80 26.42 0.17 73.42 14.32 5.17 7.37 64.15 8.84 0.00 0.07 0.08 9 P H H 77.31 2.41 14.16 17.09 92.76 50.17 -65.33 -38.48 22.32 0.14 77.55 9.59 2.64 9.47 68.47 9.67 0.01 0.07 0.07 10 S H H 59.86 3.18 13.83 17.93 93.16 51.04 -66.69 -37.12 14.64 0.12 85.23 7.05 1.78 5.58 75.02 10.45 0.00 0.07 0.05 11 R H H 130.07 3.17 14.12 18.30 92.79 52.69 -65.90 -39.72 6.55 0.05 93.40 3.26 1.04 2.38 91.21 2.07 0.00 0.02 0.02 12 Q H H 102.95 2.53 15.11 18.07 92.45 52.16 -65.16 -40.54 3.57 0.02 96.41 1.49 0.47 1.52 95.66 0.83 0.00 0.01 0.01 13 F H H 111.18 3.16 14.96 18.82 92.32 50.28 -64.83 -41.64 1.45 0.01 98.54 0.51 0.18 0.65 98.22 0.42 0.00 0.00 0.00 14 V H H 77.98 3.18 15.75 19.51 92.10 49.61 -64.40 -41.99 0.83 0.00 99.16 0.25 0.09 0.41 99.01 0.24 0.00 0.00 0.00 15 K H H 111.96 2.42 16.70 19.11 91.97 50.04 -64.38 -41.13 0.73 0.00 99.26 0.17 0.08 0.39 99.18 0.17 0.00 0.00 0.00 16 D H H 72.07 3.31 16.00 20.09 91.83 50.06 -64.31 -40.72 0.94 0.00 99.06 0.17 0.09 0.55 99.03 0.16 0.00 0.00 0.00 17 S H H 49.39 4.64 15.30 21.22 91.85 50.90 -64.14 -40.80 1.67 0.00 98.33 0.22 0.11 1.06 98.41 0.19 0.00 0.00 0.00 18 I H H 85.97 3.20 16.34 20.08 92.11 50.26 -64.46 -41.24 0.95 0.00 99.05 0.17 0.09 0.54 99.03 0.17 0.00 0.00 0.00 19 R H H 124.40 2.42 16.27 18.80 92.02 50.89 -64.44 -41.13 0.81 0.00 99.19 0.13 0.07 0.50 98.91 0.38 0.00 0.00 0.00 20 L H H 77.56 4.65 14.32 20.27 92.14 50.32 -64.61 -41.26 1.02 0.00 98.97 0.12 0.07 0.72 98.20 0.88 0.00 0.00 0.00 21 V H H 79.30 4.85 13.86 19.93 92.29 49.56 -65.68 -39.34 1.70 0.00 98.30 0.14 0.12 1.33 96.53 1.89 0.00 0.00 0.00 22 K H H 139.64 1.87 15.05 17.07 92.73 52.03 -69.51 -30.82 14.04 0.01 85.94 0.45 0.62 13.12 83.48 2.31 0.01 0.00 0.01 23 R H H 151.83 2.26 13.74 16.52 95.26 50.79 -83.02 -14.76 43.67 0.08 56.24 2.43 3.11 37.15 54.25 2.94 0.03 0.03 0.07 24 C C C 58.15 9.55 7.65 18.08 108.19 90.17 -80.62 107.97 86.63 2.85 10.51 67.13 12.49 6.39 7.78 2.77 0.00 1.00 2.44 25 T C S 104.74 1.79 12.96 15.26 103.20 127.59 -87.10 -10.69 95.55 1.90 2.55 31.64 59.13 5.15 1.26 0.97 0.00 0.76 1.08 26 K C S 156.50 1.53 13.39 15.24 108.07 7.19 -117.44 89.21 99.31 0.43 0.27 24.53 73.63 1.28 0.09 0.11 0.00 0.17 0.19 27 P C C 54.51 12.17 7.20 19.43 116.27 -152.93 -71.07 148.26 99.59 0.25 0.16 96.83 2.62 0.19 0.08 0.03 0.00 0.08 0.17 28 D C C 84.88 1.82 14.65 16.17 121.36 -128.97 -83.71 166.29 99.05 0.58 0.37 98.03 0.90 0.13 0.27 0.03 0.00 0.11 0.53 29 R H H 176.18 1.63 10.99 13.64 92.38 -96.97 -59.99 -37.65 2.47 0.00 97.52 0.31 0.38 1.54 97.38 0.38 0.00 0.00 0.00 30 K H H 143.34 0.94 13.28 13.35 92.07 52.81 -65.06 -40.01 1.39 0.00 98.61 0.14 0.10 1.00 98.33 0.43 0.00 0.00 0.00 31 E H H 86.06 3.88 12.11 17.65 92.29 49.16 -65.34 -40.43 0.60 0.00 99.40 0.10 0.04 0.36 99.05 0.45 0.00 0.00 0.00 32 F H H 100.62 4.29 12.36 18.27 92.15 50.22 -64.20 -41.53 0.17 0.00 99.83 0.03 0.01 0.09 99.79 0.08 0.00 0.00 0.00 33 Q H H 105.89 1.77 15.35 16.77 91.75 49.84 -64.45 -41.17 0.09 0.00 99.91 0.01 0.00 0.04 99.92 0.02 0.00 0.00 0.00 34 K H H 118.30 1.93 16.04 17.65 92.07 49.71 -64.81 -41.25 0.07 0.00 99.93 0.01 0.00 0.04 99.94 0.01 0.00 0.00 0.00 35 I H H 78.76 4.34 14.81 20.48 92.13 49.52 -64.87 -41.94 0.06 0.00 99.94 0.00 0.00 0.03 99.95 0.01 0.00 0.00 0.00 36 A H H 54.58 3.25 15.65 19.60 91.72 50.22 -63.51 -41.59 0.08 0.00 99.92 0.01 0.00 0.05 99.93 0.01 0.00 0.00 0.00 37 M H H 110.02 1.68 17.44 18.08 92.06 49.54 -64.80 -41.35 0.11 0.00 99.89 0.01 0.00 0.06 99.91 0.01 0.00 0.00 0.00 38 A H H 54.62 2.83 15.98 19.25 91.86 50.19 -64.61 -41.55 0.13 0.00 99.87 0.01 0.00 0.08 99.89 0.02 0.00 0.00 0.00 39 T H H 66.51 3.93 15.31 20.22 92.03 49.68 -64.91 -41.43 0.40 0.00 99.60 0.03 0.01 0.28 99.63 0.05 0.00 0.00 0.00 40 A H H 60.19 2.41 16.41 18.65 91.88 50.29 -64.21 -41.60 0.66 0.00 99.33 0.04 0.02 0.51 99.36 0.07 0.00 0.00 0.00 41 I H H 100.32 1.51 17.35 17.53 91.96 49.13 -64.58 -41.73 0.30 0.00 99.70 0.03 0.01 0.18 99.73 0.04 0.00 0.00 0.00 42 G H H 32.41 3.41 14.80 19.38 91.92 50.81 -63.58 -41.88 0.25 0.00 99.75 0.03 0.01 0.16 99.77 0.04 0.00 0.00 0.00 43 F H H 114.50 3.10 14.90 18.59 91.83 49.71 -64.93 -41.35 0.13 0.00 99.87 0.01 0.00 0.08 99.87 0.04 0.00 0.00 0.00 44 A H H 65.47 1.70 15.76 16.88 91.84 50.33 -64.04 -41.73 0.13 0.00 99.87 0.01 0.00 0.08 99.87 0.03 0.00 0.00 0.00 45 I H H 104.39 1.42 16.35 16.60 92.33 48.23 -65.05 -42.04 0.21 0.00 99.79 0.02 0.01 0.14 99.80 0.03 0.00 0.00 0.00 46 M H H 100.10 2.75 14.86 18.04 92.01 49.32 -64.97 -41.17 0.19 0.00 99.81 0.02 0.01 0.12 99.82 0.04 0.00 0.00 0.00 47 G H H 34.93 3.45 14.08 18.69 91.94 50.76 -63.55 -41.53 0.55 0.00 99.45 0.04 0.02 0.40 99.48 0.06 0.00 0.00 0.00 48 F H H 126.87 1.41 16.38 16.65 92.20 49.58 -64.87 -41.49 0.46 0.00 99.54 0.03 0.02 0.34 99.56 0.06 0.00 0.00 0.00 49 I H H 96.14 1.73 16.37 17.31 91.92 48.89 -64.82 -42.03 0.17 0.00 99.83 0.01 0.01 0.10 99.85 0.03 0.00 0.00 0.00 50 G H H 29.00 4.21 13.26 19.29 91.52 51.10 -63.00 -41.70 0.23 0.00 99.77 0.02 0.01 0.14 99.79 0.04 0.00 0.00 0.00 51 F H H 117.03 2.13 14.91 17.18 91.82 50.35 -64.52 -41.52 0.25 0.00 99.75 0.02 0.01 0.16 99.75 0.06 0.00 0.00 0.00 52 F H H 128.18 1.26 15.45 15.54 92.01 49.83 -64.76 -41.61 0.29 0.00 99.71 0.02 0.01 0.19 99.68 0.09 0.00 0.00 0.00 53 V H H 82.80 2.40 13.91 16.75 92.21 48.51 -65.09 -41.08 0.57 0.00 99.43 0.06 0.03 0.40 99.27 0.25 0.00 0.00 0.00 54 K H H 112.15 3.57 12.54 17.44 92.20 51.86 -64.65 -39.78 1.41 0.00 98.59 0.11 0.07 1.15 97.78 0.89 0.00 0.00 0.00 55 L H H 106.80 1.47 13.76 14.95 92.57 50.21 -65.87 -39.09 4.02 0.01 95.96 0.23 0.19 3.57 94.31 1.68 0.00 0.00 0.00 56 I H H 110.35 1.38 13.60 14.46 93.72 48.62 -69.24 -38.15 15.18 0.04 84.78 0.83 0.93 13.43 82.71 2.03 0.02 0.01 0.02 57 H H H 107.00 3.56 11.54 16.44 95.50 49.32 -76.50 -28.32 29.91 0.17 69.92 3.77 2.92 23.36 66.10 3.62 0.05 0.07 0.12 58 I H H 94.44 3.36 11.08 15.99 94.35 61.06 -65.77 -40.43 26.68 0.60 72.72 9.19 5.31 12.54 57.33 14.96 0.07 0.32 0.26 59 P H H 93.04 1.51 12.55 14.09 93.56 52.70 -69.35 -31.55 26.15 0.75 73.10 12.04 3.38 10.57 58.30 14.97 0.02 0.48 0.25 60 I H H 111.86 2.05 11.09 13.91 96.75 50.87 -75.35 -29.06 21.97 1.06 76.97 9.23 3.94 9.31 60.10 16.34 0.07 0.65 0.36 61 N H H 99.74 3.31 9.89 14.78 97.80 56.15 -75.95 -21.64 31.48 0.96 67.56 12.43 5.73 14.21 57.69 8.93 0.07 0.53 0.41 62 N H H 117.09 1.92 10.10 13.18 100.94 63.03 -77.07 -6.57 44.43 1.04 54.53 15.62 7.63 22.01 45.94 7.70 0.07 0.55 0.47 63 I H H 125.47 1.85 9.34 12.30 103.77 66.58 -84.50 -12.27 44.45 4.40 51.15 19.95 9.68 16.73 43.49 5.88 0.23 2.67 1.37 64 I C H 131.29 1.75 8.58 11.53 104.99 59.29 -87.92 11.72 46.04 12.78 41.18 23.32 9.98 14.75 35.20 4.67 0.45 8.29 3.34 65 V C C 118.34 1.78 7.40 10.64 107.29 64.00 -94.06 83.10 62.70 9.89 27.42 30.94 10.56 21.10 24.35 3.75 0.13 6.43 2.74 66 G C C 61.37 1.26 9.16 11.40 108.25 -2.99 58.74 29.32 91.72 2.28 6.00 71.85 2.20 17.63 5.10 0.91 0.00 1.69 0.63 67 G C C 55.80 2.46 11.68 15.49 109.21 -45.35 56.29 118.62 99.93 0.06 0.01 99.82 0.10 0.04 0.00 0.00 0.00 0.03 0.00