# 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 84.63 9.57 11.43 21.96 116.84 -154.48 -92.96 138.63 99.96 0.03 0.02 99.92 0.04 0.02 0.01 0.00 0.00 0.01 0.00 1 N C C 87.94 3.42 12.46 17.12 118.67 -134.97 -85.37 161.74 68.89 2.46 28.65 64.70 1.09 3.23 27.79 1.06 0.00 0.83 1.30 2 I H H 123.74 2.12 10.92 14.13 93.48 -103.07 -62.57 -37.29 16.25 0.21 83.54 6.43 2.78 7.57 80.87 2.14 0.02 0.09 0.10 3 Y H H 146.49 1.86 12.65 14.93 93.05 52.11 -66.66 -38.40 11.09 0.10 88.80 3.88 1.57 5.70 86.59 2.15 0.01 0.05 0.05 4 D H H 60.19 6.42 11.76 19.89 93.09 51.90 -66.23 -39.05 6.96 0.07 92.97 3.53 0.97 2.63 91.25 1.56 0.00 0.03 0.03 5 V H H 71.55 4.89 13.28 19.64 92.26 51.57 -64.70 -40.86 2.22 0.01 97.77 0.90 0.25 0.93 97.55 0.35 0.00 0.01 0.00 6 L H H 97.49 1.78 16.30 17.43 92.05 49.91 -64.89 -41.04 0.58 0.00 99.41 0.18 0.05 0.26 99.38 0.13 0.00 0.00 0.00 7 I H H 79.21 4.56 15.57 21.26 91.95 49.36 -64.57 -42.06 0.23 0.00 99.77 0.05 0.02 0.12 99.76 0.06 0.00 0.00 0.00 8 W H H 94.36 9.99 14.33 25.29 91.96 50.02 -64.01 -41.63 0.12 0.00 99.88 0.02 0.00 0.07 99.87 0.03 0.00 0.00 0.00 9 M H H 101.29 3.59 17.55 21.66 91.92 49.63 -64.46 -40.81 0.10 0.00 99.90 0.01 0.00 0.06 99.90 0.02 0.00 0.00 0.00 10 A H H 61.47 2.12 19.16 20.32 92.03 49.26 -64.50 -42.01 0.12 0.00 99.88 0.01 0.00 0.08 99.89 0.02 0.00 0.00 0.00 11 L H H 63.39 7.67 17.17 25.99 91.93 49.14 -64.84 -41.28 0.16 0.00 99.84 0.01 0.00 0.10 99.86 0.02 0.00 0.00 0.00 12 G H H 19.43 10.83 15.22 27.39 91.63 51.43 -63.14 -41.83 0.28 0.00 99.72 0.02 0.01 0.19 99.76 0.03 0.00 0.00 0.00 13 M H H 104.36 2.31 20.58 21.87 91.77 49.85 -64.55 -41.21 0.21 0.00 99.79 0.02 0.01 0.13 99.82 0.03 0.00 0.00 0.00 14 T H H 69.57 3.16 20.00 22.92 91.97 49.67 -64.61 -41.61 0.23 0.00 99.77 0.02 0.01 0.13 99.80 0.04 0.00 0.00 0.00 15 A H H 25.63 12.34 15.22 28.73 91.75 50.59 -64.14 -40.96 0.29 0.00 99.71 0.03 0.01 0.18 99.74 0.05 0.00 0.00 0.00 16 L H H 76.60 6.59 18.07 25.55 91.88 51.07 -63.79 -40.96 0.34 0.00 99.65 0.03 0.01 0.20 99.70 0.05 0.00 0.00 0.00 17 L H H 99.39 1.74 20.53 20.56 91.93 50.06 -64.75 -41.40 0.35 0.00 99.65 0.04 0.01 0.20 99.68 0.07 0.00 0.00 0.00 18 I H H 70.58 6.68 17.61 25.38 92.19 49.14 -65.27 -41.51 0.49 0.00 99.51 0.05 0.02 0.31 99.51 0.11 0.00 0.00 0.00 19 Q H H 56.26 12.61 15.45 28.55 91.91 51.07 -64.19 -41.20 1.13 0.00 98.87 0.09 0.05 0.82 98.84 0.20 0.00 0.00 0.00 20 Y H H 125.13 3.30 19.26 22.33 92.13 49.72 -65.18 -40.70 2.01 0.00 97.99 0.13 0.10 1.58 97.88 0.31 0.00 0.00 0.00 21 G H H 33.69 3.01 18.49 21.59 91.95 51.04 -64.31 -41.61 3.40 0.01 96.59 0.30 0.24 2.63 96.21 0.61 0.00 0.00 0.00 22 I H H 49.67 10.42 15.45 27.11 92.20 50.15 -64.91 -41.55 3.61 0.01 96.38 0.33 0.29 2.84 95.43 1.09 0.01 0.01 0.00 23 W H H 96.52 10.07 15.33 26.30 91.74 51.77 -64.25 -40.66 2.89 0.02 97.10 0.35 0.27 2.14 95.02 2.20 0.01 0.01 0.01 24 R H H 141.43 2.06 18.27 19.80 92.16 51.01 -64.92 -40.05 4.69 0.02 95.29 0.51 0.40 3.59 92.01 3.45 0.02 0.01 0.01 25 Y H H 123.67 3.90 16.75 21.30 92.82 49.36 -68.21 -37.86 8.63 0.03 91.34 0.88 0.75 6.73 88.01 3.57 0.02 0.02 0.02 26 L H H 46.21 13.46 11.65 25.48 93.95 51.94 -71.92 -30.87 19.88 0.19 79.93 4.42 3.02 13.00 75.15 4.15 0.06 0.09 0.12 27 K H H 131.88 4.56 14.20 20.23 96.60 62.19 -72.98 -15.40 41.12 0.47 58.41 10.11 5.77 26.10 53.50 3.93 0.07 0.21 0.29 28 G C T 53.97 2.37 14.00 17.01 102.30 57.94 -78.82 -15.18 65.71 0.57 33.73 18.38 11.18 36.43 28.80 4.61 0.02 0.23 0.37 29 K C T 137.13 3.61 11.96 17.00 109.22 57.14 -94.55 81.67 79.01 0.96 20.03 27.11 22.11 30.42 14.13 5.18 0.01 0.39 0.64 30 G C C 44.15 4.52 12.89 18.93 118.88 -77.51 98.14 -171.58 84.68 1.17 14.16 38.83 21.98 24.61 6.37 6.98 0.00 0.51 0.71 31 K C C 139.39 4.27 13.45 19.18 103.50 -76.24 -81.97 -0.79 72.86 2.13 25.01 39.69 16.32 17.50 9.32 15.04 0.01 1.02 1.10 32 D C C 90.97 5.92 13.68 20.79 102.88 62.85 -84.90 43.94 75.14 1.88 22.97 37.91 20.38 17.65 9.12 13.02 0.01 0.86 1.06 33 T C C 49.54 11.08 12.12 24.04 103.90 112.74 -88.51 25.14 70.94 2.29 26.77 49.88 13.14 8.26 18.89 7.46 0.01 0.88 1.47 34 I H H 100.66 3.95 16.31 21.20 93.42 89.88 -62.16 -40.87 6.01 0.02 93.97 2.40 1.40 2.05 93.39 0.75 0.00 0.01 0.01 35 P H H 75.06 3.41 18.85 22.42 91.86 50.95 -64.48 -40.00 3.20 0.01 96.80 0.80 0.33 1.83 96.06 0.96 0.00 0.00 0.00 36 L H H 34.97 14.51 15.29 30.36 92.07 49.94 -65.39 -40.26 1.21 0.00 98.78 0.32 0.12 0.66 98.13 0.78 0.00 0.00 0.00 37 Q H H 63.81 12.44 17.59 30.23 91.83 51.80 -63.71 -41.15 0.60 0.00 99.40 0.16 0.06 0.30 99.21 0.27 0.00 0.00 0.00 38 I H H 96.33 2.42 23.38 24.49 91.71 49.43 -64.12 -42.01 0.35 0.00 99.65 0.07 0.03 0.20 99.62 0.09 0.00 0.00 0.00 39 C H H 47.05 7.87 21.20 29.73 91.72 49.17 -64.23 -42.07 0.18 0.00 99.82 0.03 0.01 0.10 99.82 0.04 0.00 0.00 0.00 40 G H H 9.01 17.80 16.86 35.02 91.33 51.14 -63.27 -42.39 0.13 0.00 99.87 0.02 0.00 0.08 99.87 0.03 0.00 0.00 0.00 41 F H H 99.87 5.85 23.18 29.26 91.55 49.25 -63.89 -42.08 0.08 0.00 99.92 0.01 0.00 0.05 99.92 0.02 0.00 0.00 0.00 42 L H H 87.19 2.92 24.47 26.39 91.47 49.26 -63.90 -42.38 0.07 0.00 99.93 0.00 0.00 0.04 99.94 0.01 0.00 0.00 0.00 43 A H H 17.19 14.65 18.26 33.82 91.52 50.37 -63.99 -41.88 0.08 0.00 99.92 0.00 0.00 0.05 99.92 0.01 0.00 0.00 0.00 44 N H H 46.63 13.71 19.49 33.14 91.88 51.39 -63.80 -40.96 0.12 0.00 99.88 0.01 0.00 0.08 99.90 0.02 0.00 0.00 0.00 45 F H H 117.23 2.76 24.02 25.86 91.60 50.03 -64.23 -41.74 0.10 0.00 99.90 0.00 0.00 0.07 99.92 0.01 0.00 0.00 0.00 46 F H H 79.88 8.58 21.26 30.29 91.73 49.84 -64.85 -41.71 0.08 0.00 99.92 0.00 0.00 0.05 99.93 0.01 0.00 0.00 0.00 47 F H H 39.94 17.89 17.97 35.45 91.96 50.47 -64.09 -41.88 0.08 0.00 99.92 0.01 0.00 0.05 99.93 0.01 0.00 0.00 0.00 48 I H H 80.21 6.62 22.99 29.83 91.71 49.80 -63.94 -42.05 0.09 0.00 99.91 0.01 0.00 0.06 99.91 0.02 0.00 0.00 0.00 49 F H H 107.44 3.58 24.43 27.45 91.63 49.36 -64.30 -41.81 0.15 0.00 99.85 0.01 0.00 0.10 99.85 0.03 0.00 0.00 0.00 50 A H H 14.00 16.46 18.56 35.58 91.84 50.86 -63.98 -42.00 0.37 0.00 99.63 0.02 0.01 0.27 99.64 0.06 0.00 0.00 0.00 51 L H H 51.57 13.72 21.26 34.61 91.70 50.10 -63.68 -41.74 0.78 0.00 99.22 0.04 0.03 0.63 99.19 0.11 0.00 0.00 0.00 52 A H H 55.67 3.54 24.62 27.62 91.53 50.77 -64.01 -42.22 1.66 0.00 98.34 0.11 0.10 1.35 98.15 0.29 0.00 0.00 0.00 53 W H H 94.74 9.02 22.70 32.02 91.95 49.65 -65.46 -41.28 2.84 0.01 97.16 0.24 0.22 2.24 96.43 0.85 0.01 0.00 0.00 54 G H H 8.41 18.70 17.63 36.42 91.90 51.73 -63.64 -42.41 3.93 0.01 96.06 0.43 0.35 2.94 94.81 1.44 0.01 0.01 0.01 55 Y H H 106.73 6.30 23.36 29.76 91.59 49.20 -64.41 -41.51 5.47 0.03 94.50 0.79 0.61 3.94 92.31 2.30 0.02 0.01 0.01 56 S H H 48.23 3.88 21.92 25.70 91.65 50.54 -64.39 -41.40 9.93 0.07 90.00 1.71 1.20 6.91 86.25 3.83 0.03 0.03 0.03 57 S H H 16.16 13.28 14.95 29.77 91.72 51.43 -65.05 -39.35 18.98 0.14 80.88 3.56 2.28 13.04 75.14 5.79 0.05 0.07 0.07 58 F H H 83.54 10.93 15.66 27.08 92.27 50.86 -66.24 -38.13 25.22 0.42 74.36 6.62 4.37 15.42 67.35 5.68 0.12 0.19 0.24 59 S H H 76.99 2.33 16.76 19.18 92.75 53.22 -68.39 -32.07 37.79 0.66 61.54 11.16 8.23 20.25 55.24 4.36 0.10 0.27 0.40 60 E C T 109.79 3.86 13.83 18.73 96.08 49.63 -87.18 -0.36 67.22 0.32 32.45 9.75 12.78 43.71 29.62 3.77 0.02 0.12 0.24 61 R C T 164.94 4.05 14.28 20.05 95.47 -120.70 59.29 33.64 76.30 0.32 23.38 21.25 12.42 42.51 20.05 3.42 0.00 0.12 0.23 62 E C H 85.51 7.08 13.24 21.94 111.55 143.93 -93.89 118.40 55.81 0.54 43.64 41.13 7.46 6.38 41.99 2.56 0.00 0.20 0.28 63 Y H H 139.96 6.41 14.92 22.76 94.75 -152.14 -64.67 -34.68 18.68 0.18 81.15 8.64 3.76 6.83 78.18 2.42 0.01 0.07 0.09 64 Q H H 106.79 3.55 19.08 22.92 92.68 55.63 -65.63 -39.53 9.70 0.11 90.20 3.99 1.74 4.24 87.75 2.16 0.01 0.05 0.05 65 A H H 27.76 9.33 16.83 27.81 92.28 51.96 -64.56 -41.07 5.44 0.06 94.50 2.48 0.80 2.28 92.32 2.06 0.01 0.03 0.02 66 I H H 42.58 12.71 17.18 30.73 92.03 51.27 -63.52 -41.53 3.60 0.03 96.37 1.42 0.51 1.71 94.92 1.41 0.01 0.02 0.01 67 G H H 28.76 7.00 20.83 28.43 91.69 51.07 -63.85 -41.63 3.67 0.02 96.30 1.08 0.46 2.06 95.32 1.06 0.01 0.01 0.01 68 M H H 89.25 4.70 22.72 27.35 91.97 49.79 -64.99 -41.55 3.26 0.02 96.72 0.75 0.36 2.05 95.89 0.93 0.01 0.01 0.01 69 G H H 14.97 12.56 18.28 31.86 91.86 51.69 -63.17 -42.46 3.04 0.01 96.95 0.61 0.29 1.95 96.20 0.94 0.00 0.01 0.00 70 F H H 71.26 12.50 19.16 31.76 91.96 50.10 -64.03 -41.25 2.38 0.02 97.60 0.50 0.25 1.51 96.34 1.39 0.01 0.01 0.00 71 I H H 91.83 5.31 21.44 26.94 92.08 50.26 -65.11 -41.24 2.52 0.02 97.46 0.39 0.24 1.78 95.94 1.63 0.01 0.01 0.00 72 F H H 107.07 5.51 21.87 27.43 92.43 47.78 -66.92 -40.94 5.43 0.04 94.53 0.55 0.45 4.36 92.85 1.74 0.03 0.02 0.01 73 F H H 64.18 13.03 19.34 32.42 93.61 44.44 -70.47 -38.22 11.61 0.08 88.31 1.34 1.20 9.16 86.34 1.82 0.06 0.03 0.05 74 G H H 19.71 12.91 18.40 31.61 93.33 51.64 -63.73 -41.76 12.48 0.08 87.44 2.25 1.66 8.62 84.85 2.51 0.04 0.03 0.05 75 G H H 32.87 5.55 21.35 27.16 92.57 51.43 -64.07 -42.74 9.94 0.07 89.99 1.59 1.06 7.02 84.45 5.78 0.03 0.04 0.03 76 T H H 63.18 5.92 22.01 28.27 92.34 48.41 -65.83 -40.42 10.66 0.07 89.28 1.10 0.87 8.27 82.83 6.82 0.04 0.04 0.03 77 A H H 24.78 13.90 17.50 32.11 92.19 50.77 -65.62 -40.26 18.30 0.11 81.59 1.67 1.29 14.97 76.52 5.37 0.06 0.06 0.06 78 L H H 67.04 9.68 19.93 29.86 92.26 50.64 -64.93 -41.10 7.12 0.07 92.82 0.93 0.64 5.44 91.63 1.29 0.02 0.04 0.02 79 I H H 90.55 3.64 21.99 25.13 91.74 50.86 -63.19 -42.94 1.41 0.02 98.57 0.36 0.15 0.79 98.00 0.69 0.00 0.01 0.00 80 P H H 53.54 6.98 19.36 27.28 91.80 49.47 -64.37 -40.81 0.86 0.01 99.13 0.19 0.06 0.51 98.48 0.75 0.00 0.01 0.00 81 A H H 28.62 11.60 16.39 29.13 91.87 50.94 -63.89 -41.47 0.72 0.01 99.28 0.14 0.06 0.42 98.72 0.67 0.00 0.00 0.00 82 I H H 80.69 5.01 18.85 24.16 91.94 49.13 -64.43 -41.54 0.92 0.01 99.07 0.18 0.07 0.57 98.77 0.40 0.00 0.01 0.00 83 I H H 89.49 2.73 18.04 20.59 92.06 49.32 -64.50 -41.85 1.43 0.02 98.56 0.27 0.13 0.91 98.16 0.52 0.00 0.01 0.00 84 T H H 49.96 7.28 13.72 22.67 92.22 50.95 -64.90 -40.38 1.90 0.02 98.08 0.33 0.14 1.26 96.83 1.42 0.00 0.01 0.00 85 Y H H 118.16 6.50 13.08 20.86 92.47 50.89 -66.40 -37.18 3.71 0.02 96.27 0.45 0.25 2.74 93.45 3.09 0.00 0.01 0.00 86 R H H 162.99 1.92 12.96 15.36 92.70 51.53 -69.01 -30.42 12.35 0.04 87.61 1.10 0.78 10.10 85.46 2.50 0.01 0.02 0.02 87 L H H 121.28 1.86 11.10 13.79 97.02 49.76 -83.61 -13.80 36.23 0.19 63.58 10.88 1.00 22.60 63.71 1.60 0.00 0.07 0.14 88 A C C 64.44 7.35 10.86 19.33 103.05 90.48 -75.18 17.15 99.90 0.04 0.06 99.79 0.06 0.07 0.05 0.00 0.00 0.02 0.01