# 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 A C C 77.51 4.38 13.88 19.54 105.36 53.36 -84.63 39.29 99.81 0.17 0.02 99.19 0.48 0.21 0.00 0.00 0.00 0.08 0.03 1 L C C 83.27 8.72 8.93 18.71 117.05 120.85 -88.14 142.31 97.30 2.49 0.21 94.24 2.76 0.24 0.13 0.04 0.00 0.73 1.85 2 D C C 92.02 2.68 14.45 17.76 110.83 -111.00 -77.84 128.82 99.37 0.26 0.38 98.42 0.93 0.09 0.35 0.02 0.00 0.07 0.11 3 P H H 74.78 8.47 10.91 20.70 92.81 -136.48 -60.85 -35.09 3.13 0.00 96.86 0.86 0.33 1.59 96.72 0.49 0.00 0.00 0.00 4 Q H H 107.87 4.78 14.00 19.86 92.24 54.98 -64.71 -38.49 1.38 0.01 98.62 0.29 0.13 0.81 98.30 0.47 0.00 0.00 0.00 5 I H H 98.51 2.70 16.12 19.09 92.48 49.13 -66.09 -40.90 0.36 0.00 99.64 0.11 0.04 0.17 99.38 0.30 0.00 0.00 0.00 6 V H H 63.48 6.17 15.99 23.37 92.12 49.28 -64.59 -42.84 0.21 0.00 99.79 0.07 0.02 0.09 99.75 0.08 0.00 0.00 0.00 7 I H H 61.86 9.44 16.06 26.46 92.15 48.19 -64.24 -42.36 0.30 0.00 99.70 0.07 0.02 0.16 99.69 0.06 0.00 0.00 0.00 8 S H H 53.13 5.02 18.06 23.81 91.79 49.51 -64.18 -41.61 0.70 0.00 99.29 0.10 0.04 0.45 99.33 0.08 0.00 0.00 0.00 9 G H H 37.74 3.20 19.86 22.69 92.07 49.31 -65.10 -41.32 1.84 0.00 98.16 0.24 0.13 1.23 98.29 0.10 0.00 0.00 0.00 10 S H H 42.11 7.79 18.06 26.64 92.64 49.68 -65.49 -41.12 2.33 0.01 97.66 0.50 0.24 1.32 97.80 0.12 0.00 0.00 0.00 11 T H H 46.69 10.23 17.45 28.38 92.33 49.89 -64.75 -41.74 1.43 0.01 98.56 0.33 0.15 0.81 98.58 0.13 0.00 0.00 0.00 12 A H H 56.33 3.98 19.60 23.80 92.09 51.09 -63.79 -41.62 0.91 0.00 99.09 0.22 0.08 0.51 99.05 0.13 0.00 0.00 0.00 13 A H H 57.65 3.36 19.59 22.66 91.84 50.18 -64.55 -41.48 0.54 0.00 99.45 0.12 0.04 0.30 99.36 0.17 0.00 0.00 0.00 14 F H H 83.61 8.63 17.19 26.55 92.16 49.79 -64.62 -41.51 0.58 0.01 99.41 0.11 0.04 0.38 99.17 0.30 0.00 0.00 0.00 15 L H H 73.99 7.81 17.03 25.56 91.90 50.42 -64.31 -41.48 0.70 0.01 99.30 0.07 0.04 0.51 98.96 0.42 0.00 0.00 0.00 16 A H H 60.79 2.75 18.73 21.16 91.84 50.85 -64.04 -42.29 1.77 0.01 98.21 0.15 0.10 1.41 97.58 0.74 0.00 0.01 0.00 17 I H H 85.43 4.52 17.48 22.46 92.07 49.37 -65.92 -39.38 4.85 0.05 95.10 0.51 0.37 3.90 92.60 2.56 0.02 0.03 0.02 18 G H H 22.93 10.87 13.57 25.51 92.65 53.61 -66.34 -36.72 16.85 0.11 83.04 1.22 1.06 14.57 76.87 6.11 0.06 0.05 0.06 19 R H H 132.06 5.14 16.13 22.18 93.81 53.13 -72.50 -26.02 29.64 0.35 70.02 2.25 2.48 24.54 62.60 7.55 0.19 0.19 0.20 20 F H H 126.04 3.59 15.45 19.55 100.93 49.83 -87.96 -11.50 35.64 3.27 61.09 7.81 6.86 21.59 48.51 11.00 1.01 1.87 1.35 21 V C H 84.27 5.84 13.93 20.84 103.00 52.68 -79.93 -19.45 51.14 4.48 44.37 10.05 8.79 31.32 32.16 12.47 0.70 2.85 1.65 22 F C H 109.21 6.78 13.88 21.80 100.41 45.44 -87.88 6.68 52.00 5.00 42.99 15.07 8.89 27.91 29.25 13.44 0.46 3.19 1.80 23 L C H 76.00 8.48 13.06 22.90 105.52 93.36 -73.59 109.09 48.07 4.33 47.60 18.83 12.72 19.03 35.07 9.93 0.34 2.43 1.65 24 G C H 36.57 6.13 14.58 21.92 98.73 43.25 -67.26 -15.76 53.58 2.03 44.39 27.00 9.05 18.80 34.96 8.20 0.05 1.11 0.84 25 Y H H 124.14 5.13 13.62 20.02 95.76 67.00 -69.93 -35.52 35.00 2.25 62.75 16.53 7.74 12.62 47.93 12.87 0.16 1.26 0.90 26 Q H H 100.23 4.84 13.71 19.79 95.61 53.31 -70.07 -34.71 32.52 2.85 64.63 15.35 6.93 12.01 50.63 12.16 0.19 1.76 0.97 27 R H H 124.84 6.61 12.49 20.29 97.19 53.46 -74.45 -25.87 34.59 3.32 62.09 17.55 6.76 11.70 47.45 13.23 0.13 2.04 1.15 28 R H H 145.26 4.81 12.91 19.19 96.38 66.96 -70.46 -25.67 42.72 2.19 55.10 16.98 7.99 18.93 43.19 10.63 0.13 1.27 0.89 29 E C H 140.26 2.05 14.53 17.00 98.75 47.04 -91.02 0.06 56.73 1.87 41.40 21.78 8.96 26.89 31.55 8.85 0.06 0.96 0.95 30 A C C 43.31 10.58 9.01 20.48 114.80 111.99 -81.10 142.54 78.41 1.74 19.86 45.56 19.94 12.69 15.96 4.15 0.01 0.73 0.97 31 N C C 96.40 3.56 15.33 19.68 109.14 -141.19 -91.69 101.36 84.58 2.25 13.17 63.33 10.69 9.78 10.30 3.46 0.00 1.04 1.39 32 F H H 89.23 11.63 10.42 22.45 96.23 -154.84 -69.03 -31.36 36.83 1.68 61.49 20.42 8.82 9.78 45.53 13.81 0.07 0.85 0.73 33 D H H 103.29 3.60 13.65 18.86 93.00 66.36 -66.11 -29.52 28.61 1.00 70.39 9.64 5.31 13.34 48.79 21.86 0.09 0.61 0.35 34 S H H 79.44 2.45 13.97 17.04 96.59 51.68 -80.31 -18.72 29.34 1.38 69.28 10.09 5.65 13.41 47.34 22.06 0.13 0.83 0.48 35 T H H 75.44 6.87 13.29 21.25 101.23 49.38 -91.42 -17.75 38.81 2.25 58.93 14.25 9.94 16.67 42.99 13.71 0.23 1.18 1.02 36 V C S 63.52 10.53 11.21 22.44 105.25 51.61 -95.54 8.90 68.63 3.80 27.57 26.81 27.40 16.02 21.09 4.77 0.12 1.38 2.41 37 G C C 31.85 5.94 14.47 21.82 125.29 -143.45 94.05 175.46 95.96 2.71 1.33 59.24 34.20 2.70 0.62 0.64 0.00 1.19 1.42 38 P C C 90.26 4.67 13.50 19.56 110.98 -55.11 -69.41 142.44 89.80 4.30 5.90 64.24 15.16 10.06 1.98 3.92 0.00 2.13 2.52 39 K C C 120.52 6.38 10.01 17.99 113.02 -129.61 -87.88 135.08 84.67 7.39 7.94 58.42 14.63 10.99 2.64 5.36 0.01 3.66 4.30 40 T C C 102.86 2.97 10.03 14.67 103.34 -137.98 -85.68 14.05 83.48 6.06 10.45 31.45 23.63 29.49 2.67 6.96 0.03 3.01 2.76 41 T C T 103.64 2.16 10.94 14.03 101.29 44.37 -93.27 9.88 89.94 1.78 8.28 19.50 25.56 45.34 2.12 5.62 0.01 0.89 0.96 42 G C S 55.56 2.36 11.93 15.51 99.81 -90.65 83.59 1.96 90.29 2.71 7.01 28.70 37.62 24.77 2.10 4.16 0.00 1.27 1.38 43 A C C 50.91 6.09 11.01 19.08 119.22 122.66 -89.59 147.44 83.41 7.97 8.62 54.49 24.38 4.46 6.69 2.20 0.02 3.47 4.29 44 T C C 60.74 5.00 15.45 21.67 118.85 -116.93 -82.05 159.59 75.28 8.05 16.67 61.23 9.78 3.53 15.77 2.17 0.01 3.97 3.56 45 Y H H 96.60 11.60 13.52 25.71 93.54 -111.24 -60.95 -37.74 14.95 0.99 84.06 7.76 3.65 5.53 78.57 3.52 0.08 0.60 0.30 46 F H H 99.27 6.91 16.28 24.14 92.70 52.85 -64.89 -40.51 8.78 0.40 90.82 3.22 1.53 4.78 86.13 3.89 0.05 0.30 0.10 47 D H H 76.40 2.79 18.34 21.00 92.20 50.15 -65.78 -40.42 6.57 0.29 93.13 2.91 1.12 3.14 88.41 4.12 0.03 0.22 0.06 48 D H H 43.56 8.39 14.87 25.07 92.40 50.98 -65.43 -39.55 6.52 0.27 93.21 3.00 1.17 3.01 89.26 3.28 0.03 0.18 0.07 49 L H H 49.18 11.83 13.67 26.38 92.71 51.43 -66.35 -39.02 8.72 0.33 90.96 3.50 1.45 4.45 87.06 3.19 0.04 0.21 0.09 50 Q H H 106.26 3.69 16.93 21.30 92.50 52.72 -66.19 -38.61 13.78 0.46 85.76 5.68 2.38 6.75 81.37 3.35 0.04 0.27 0.16 51 K H H 127.32 2.31 17.65 19.75 93.65 49.25 -69.03 -37.46 23.03 0.57 76.40 7.83 4.45 12.04 71.74 3.33 0.07 0.28 0.25 52 N H H 67.79 8.88 14.25 24.11 95.50 47.42 -76.12 -27.91 39.89 0.83 59.28 17.12 7.06 17.24 54.37 3.38 0.04 0.36 0.43 53 S C H 42.11 10.75 12.34 24.00 94.85 63.45 -68.02 -30.51 54.10 1.19 44.70 37.43 7.58 9.56 38.08 6.23 0.00 0.59 0.52 54 T C H 85.38 3.87 15.75 20.57 94.20 62.90 -68.18 -32.02 50.84 1.78 47.38 32.08 7.23 11.85 34.69 12.41 0.02 1.02 0.70 55 I H H 93.43 5.79 15.00 21.98 94.93 55.92 -71.72 -30.23 47.59 2.90 49.51 23.69 8.59 15.53 34.08 15.27 0.07 1.79 0.98 56 F C C 95.38 10.46 12.87 23.86 101.91 53.66 -88.15 3.48 52.83 5.59 41.57 29.42 8.87 15.14 28.25 12.83 0.09 3.58 1.80 57 A C C 65.53 6.82 14.45 22.48 108.30 83.71 -86.83 88.74 66.42 9.02 24.56 39.69 12.18 14.67 17.66 7.11 0.07 5.62 2.99 58 T C C 60.11 9.68 11.94 22.50 119.68 89.61 -107.90 146.67 80.56 9.75 9.69 54.04 15.13 11.30 6.75 3.19 0.02 5.54 4.03 59 N C C 123.97 2.97 15.52 19.51 98.27 -139.31 -85.97 7.17 93.13 3.43 3.44 42.02 39.75 11.90 1.60 1.62 0.00 1.90 1.20 60 D C C 62.51 8.60 13.70 23.91 112.57 105.87 -91.45 120.07 95.39 1.68 2.92 56.49 36.59 2.48 2.00 0.79 0.00 0.62 1.03 61 P C T 75.92 9.21 15.32 25.55 93.93 -145.13 -63.12 -23.99 54.43 0.70 44.87 12.15 7.01 34.40 21.38 24.22 0.03 0.36 0.45 62 A H T 54.91 8.65 17.20 26.42 94.37 62.55 -72.33 -24.56 48.73 0.88 50.38 7.07 5.60 33.70 24.83 27.67 0.10 0.49 0.54 63 G H H 22.97 11.77 17.78 29.95 97.11 60.56 -67.73 -28.26 39.46 2.06 58.48 16.53 7.88 15.21 29.93 28.41 0.08 1.13 0.83 64 F H H 56.04 16.35 17.38 32.84 99.14 68.54 -80.01 -6.56 47.28 2.70 50.02 33.58 7.71 7.25 41.82 7.16 0.03 1.43 1.02 65 N H H 57.02 13.36 21.29 33.81 96.24 77.38 -68.22 -42.87 31.22 2.43 66.35 20.07 7.22 6.33 61.68 2.64 0.06 1.17 0.83 66 I H H 71.67 11.22 22.83 33.60 92.72 47.22 -65.27 -41.25 4.85 0.37 94.78 1.75 1.00 2.49 93.05 1.36 0.04 0.24 0.07 67 I H H 51.70 12.84 22.67 35.22 92.37 49.06 -65.41 -42.44 2.40 0.31 97.30 0.84 0.38 1.30 95.82 1.36 0.02 0.23 0.04 68 D H H 29.85 17.26 21.62 38.20 91.79 50.14 -64.18 -42.28 2.88 0.30 96.82 0.98 0.42 1.66 94.91 1.73 0.03 0.23 0.04 69 V H H 39.96 15.76 23.03 37.88 92.04 48.28 -65.11 -42.17 4.12 0.21 95.67 0.79 0.51 2.92 93.68 1.87 0.05 0.14 0.05 70 A H H 42.44 10.84 24.61 35.48 92.27 48.98 -66.11 -40.20 9.84 0.20 89.96 1.18 1.03 7.91 87.63 1.98 0.09 0.10 0.08 71 G H H 18.54 14.45 23.03 37.03 92.51 50.00 -68.15 -37.92 30.54 0.29 69.17 3.25 2.71 24.62 66.52 2.49 0.10 0.13 0.18 72 W H H 71.58 16.77 23.68 38.96 93.60 48.97 -71.23 -32.06 42.20 0.82 56.98 7.94 6.47 28.51 52.04 3.97 0.19 0.37 0.50 73 G H H 20.37 15.35 22.81 37.01 94.86 55.76 -65.74 -43.60 43.90 0.88 55.23 9.58 7.88 27.20 50.50 3.78 0.18 0.40 0.48 74 A H H 45.19 10.42 25.38 35.73 93.44 43.40 -67.15 -41.65 24.23 0.66 75.11 8.29 4.52 12.92 70.39 3.10 0.12 0.31 0.36 75 L H H 59.74 11.92 25.84 37.49 92.46 48.49 -65.77 -41.53 8.05 0.14 91.81 2.42 1.44 4.50 89.82 1.66 0.03 0.07 0.06 76 G H H 11.39 18.15 22.37 39.81 92.18 51.59 -64.25 -42.11 5.20 0.08 94.72 1.52 0.75 3.04 93.19 1.41 0.02 0.04 0.03 77 H H H 62.34 14.56 24.82 38.46 92.19 50.66 -64.55 -41.63 3.60 0.11 96.29 1.24 0.55 1.98 95.06 1.06 0.01 0.06 0.04 78 A H H 40.66 9.92 26.25 36.58 92.03 49.51 -64.47 -42.62 1.29 0.03 98.68 0.40 0.16 0.69 98.37 0.36 0.00 0.01 0.01 79 V H H 43.90 13.03 26.03 38.93 91.79 47.82 -64.46 -42.60 0.53 0.01 99.46 0.13 0.05 0.29 99.39 0.13 0.00 0.00 0.00 80 G H H 10.45 17.61 22.57 39.94 91.65 51.20 -63.45 -42.91 0.35 0.00 99.65 0.06 0.03 0.21 99.62 0.08 0.00 0.00 0.00 81 F H H 73.99 11.26 25.50 36.80 91.71 49.40 -63.85 -42.23 0.17 0.00 99.83 0.02 0.01 0.11 99.81 0.05 0.00 0.00 0.00 82 A H H 38.97 9.61 24.68 34.52 91.78 50.32 -63.90 -42.81 0.15 0.00 99.84 0.02 0.01 0.10 99.84 0.04 0.00 0.00 0.00 83 V H H 38.31 13.60 22.70 36.14 91.72 49.37 -64.23 -42.57 0.21 0.00 99.79 0.02 0.01 0.14 99.78 0.05 0.00 0.00 0.00 84 L H H 47.28 12.88 21.77 34.58 91.72 49.16 -64.05 -42.18 0.38 0.00 99.61 0.04 0.02 0.28 99.57 0.10 0.00 0.00 0.00 85 A H H 44.44 8.08 21.13 29.76 91.93 50.03 -64.47 -41.33 1.46 0.00 98.53 0.13 0.08 1.14 98.34 0.31 0.00 0.00 0.00 86 I H H 68.87 8.19 19.35 28.01 92.69 49.32 -66.66 -40.10 5.13 0.02 94.85 0.53 0.39 4.00 94.21 0.85 0.01 0.01 0.01 87 N H H 69.67 9.68 17.38 27.45 93.40 52.22 -68.52 -34.91 15.92 0.09 83.99 2.07 1.60 12.06 82.17 1.97 0.03 0.04 0.05 88 S H H 57.19 7.15 15.87 23.82 94.20 55.43 -72.09 -23.66 34.38 0.36 65.26 6.92 4.25 23.44 61.74 3.23 0.05 0.16 0.21 89 L H H 93.51 6.33 13.21 20.71 97.92 61.12 -78.41 -16.96 45.06 1.96 52.98 20.06 9.09 18.14 46.07 4.74 0.08 0.94 0.88 90 Q C H 117.42 4.33 11.62 17.39 102.92 75.99 -80.62 13.87 56.82 3.93 39.25 26.60 11.22 20.25 33.63 4.66 0.10 2.14 1.40 91 G C C 54.29 2.86 10.97 15.36 104.21 52.88 -71.09 11.10 70.51 4.72 24.77 37.94 8.95 23.46 20.92 4.25 0.03 2.82 1.63 92 A C C 78.79 3.75 8.72 14.28 104.76 97.16 -84.61 46.59 85.37 3.06 11.57 72.88 1.96 10.37 9.90 1.73 0.00 1.85 1.31 93 N C C 119.90 2.69 12.20 16.29 104.52 53.62 -83.71 64.40 99.89 0.08 0.03 99.77 0.09 0.07 0.01 0.00 0.00 0.04 0.01