# 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 121.39 4.36 10.22 16.38 114.99 -158.35 -95.02 133.49 99.98 0.02 0.00 99.93 0.04 0.01 0.00 0.00 0.00 0.01 0.00 1 S C C 84.90 2.31 9.01 13.08 114.10 -138.81 -90.70 132.17 96.12 1.85 2.03 94.42 0.80 1.76 0.68 0.66 0.00 0.82 0.85 2 I C C 130.14 2.66 7.72 12.24 108.93 -156.69 -92.61 92.21 89.74 2.85 7.41 59.11 17.88 12.55 1.65 5.94 0.00 1.58 1.29 3 A C C 79.01 3.29 8.51 13.74 113.00 106.24 -92.81 122.98 89.64 2.45 7.91 59.22 19.06 11.05 1.52 6.77 0.00 1.47 0.90 4 T C C 105.48 1.95 10.45 13.84 113.95 -146.33 -94.55 124.93 91.24 2.59 6.16 72.47 12.56 6.14 1.49 4.79 0.00 1.69 0.86 5 I C C 103.79 6.39 8.24 16.40 115.38 -154.62 -95.60 129.66 93.27 4.40 2.33 82.77 8.89 1.81 1.17 0.99 0.00 2.71 1.64 6 V C C 90.70 4.31 11.47 17.63 117.24 -147.81 -96.13 136.54 94.85 4.30 0.85 87.09 7.61 0.56 0.59 0.23 0.00 2.90 1.02 7 P C C 79.57 4.50 12.28 18.38 111.20 -106.54 -66.55 141.37 87.18 9.55 3.27 85.18 1.77 0.89 2.77 0.50 0.00 5.74 3.13 8 E H H 107.98 6.90 10.50 18.87 95.43 -127.60 -64.50 -36.65 15.91 0.21 83.87 9.87 2.53 4.72 77.41 5.27 0.01 0.12 0.08 9 N H H 119.39 1.56 14.10 15.88 93.17 56.88 -65.96 -36.60 8.23 0.10 91.67 2.86 1.26 4.28 85.16 6.33 0.01 0.07 0.03 10 A H H 59.87 2.85 13.93 17.55 93.01 52.49 -66.89 -38.38 6.08 0.16 93.76 2.54 0.95 2.76 86.76 6.83 0.01 0.12 0.03 11 V H H 55.90 8.06 12.07 21.68 93.33 50.13 -66.67 -40.20 6.55 0.33 93.11 3.51 1.22 2.55 88.71 3.68 0.01 0.23 0.08 12 I H H 81.45 5.70 13.88 20.98 92.62 51.96 -65.18 -39.80 7.36 0.34 92.29 3.92 1.20 2.87 89.54 2.14 0.01 0.23 0.08 13 G H H 41.35 2.32 15.66 17.90 93.20 51.65 -64.96 -40.60 10.59 0.25 89.16 4.38 1.57 5.13 85.91 2.76 0.02 0.15 0.08 14 Q H H 105.13 3.61 14.83 19.21 93.87 49.86 -68.64 -36.79 14.66 0.25 85.09 4.92 2.28 7.96 81.08 3.49 0.03 0.14 0.10 15 A H H 46.04 8.87 11.77 21.87 95.46 55.63 -70.36 -33.64 20.71 0.46 78.83 8.42 3.49 9.78 73.83 4.00 0.04 0.25 0.19 16 V H H 89.93 3.98 14.06 19.05 94.56 60.34 -70.78 -33.50 33.20 0.79 66.01 14.69 5.94 13.78 60.60 4.21 0.04 0.41 0.33 17 N C H 107.03 2.51 14.39 17.36 96.97 52.73 -83.55 -8.05 53.29 0.72 45.99 25.80 6.53 21.35 41.22 4.40 0.01 0.35 0.34 18 I C H 84.27 7.94 10.14 19.37 102.88 90.24 -81.49 7.81 55.13 1.08 43.79 34.75 9.34 11.60 37.70 5.57 0.01 0.51 0.51 19 R C C 149.27 3.68 12.77 17.89 101.90 82.78 -80.43 -9.56 58.34 1.35 40.31 36.71 9.77 12.23 33.71 6.31 0.01 0.67 0.60 20 S C C 75.10 3.58 12.06 16.81 103.63 57.55 -83.45 19.48 67.28 1.15 31.57 42.86 9.63 14.57 25.01 6.77 0.00 0.57 0.58 21 M C C 106.71 5.98 10.11 17.61 107.68 87.73 -87.98 76.67 71.65 1.19 27.16 45.99 13.18 12.43 21.15 6.03 0.00 0.54 0.68 22 E C C 125.66 3.86 11.23 16.69 107.99 67.80 -87.07 90.69 78.41 1.13 20.47 52.64 13.10 12.35 15.64 5.10 0.00 0.53 0.65 23 T C C 91.63 4.36 10.39 16.34 107.53 87.86 -92.22 54.40 83.73 1.04 15.23 52.98 16.18 14.61 9.94 5.19 0.00 0.50 0.60 24 D C C 99.05 3.82 11.12 16.64 111.20 81.11 -90.43 117.19 87.84 1.75 10.41 60.56 16.28 11.14 6.21 4.08 0.00 0.94 0.79 25 I C C 119.22 3.82 10.84 16.28 109.55 -146.41 -90.32 103.46 86.32 4.69 8.99 56.41 22.10 7.94 6.39 2.80 0.00 2.58 1.78 26 V C C 73.08 7.07 10.59 19.32 118.90 72.56 -102.67 140.77 88.85 5.19 5.96 52.07 34.47 2.68 5.35 1.05 0.01 2.42 1.94 27 S C C 55.63 3.99 14.58 19.60 117.10 -115.74 -77.71 158.50 91.37 3.03 5.60 84.75 4.61 1.78 5.39 0.73 0.00 1.51 1.24 28 L H H 92.66 6.40 12.66 20.67 92.59 -111.60 -60.47 -38.12 4.55 0.02 95.43 1.69 0.88 2.00 94.59 0.83 0.00 0.01 0.01 29 D H H 80.18 5.03 14.65 20.92 91.91 53.31 -64.41 -40.27 2.65 0.01 97.34 0.57 0.30 1.58 96.70 0.84 0.00 0.00 0.00 30 D H H 72.48 3.55 15.71 20.20 92.11 50.07 -65.69 -39.55 1.48 0.01 98.51 0.56 0.18 0.72 97.69 0.83 0.00 0.00 0.00 31 R H H 110.20 4.83 15.95 21.82 92.14 51.20 -65.24 -41.02 0.51 0.00 99.48 0.18 0.05 0.23 99.35 0.19 0.00 0.00 0.00 32 L H H 69.56 7.38 16.00 24.56 92.17 49.53 -64.87 -41.37 0.31 0.00 99.69 0.08 0.02 0.15 99.66 0.09 0.00 0.00 0.00 33 L H H 76.95 6.14 16.89 24.20 91.68 50.61 -64.00 -40.93 0.23 0.00 99.77 0.04 0.01 0.13 99.75 0.07 0.00 0.00 0.00 34 Q H H 106.00 2.53 19.33 21.52 92.02 50.31 -64.89 -40.14 0.36 0.00 99.64 0.05 0.02 0.23 99.62 0.08 0.00 0.00 0.00 35 A H H 45.71 5.97 17.84 24.85 91.96 51.07 -64.62 -41.58 0.65 0.00 99.35 0.07 0.04 0.45 99.33 0.11 0.00 0.00 0.00 36 F H H 79.75 9.57 16.89 27.20 92.19 49.21 -65.11 -40.36 0.88 0.00 99.12 0.12 0.06 0.57 99.11 0.14 0.00 0.00 0.00 37 S H H 53.99 4.28 18.94 23.80 91.83 51.35 -63.86 -41.21 0.88 0.00 99.12 0.14 0.06 0.52 99.13 0.14 0.00 0.00 0.00 38 G H H 39.53 2.65 20.66 22.62 92.22 50.10 -65.23 -40.71 1.80 0.00 98.19 0.21 0.12 1.27 98.19 0.21 0.00 0.00 0.00 39 S H H 38.67 8.86 17.32 27.22 92.32 50.44 -65.55 -40.17 1.70 0.00 98.29 0.32 0.17 1.02 98.28 0.21 0.00 0.00 0.00 40 A H H 42.94 8.63 17.28 27.04 91.95 51.80 -64.13 -40.97 1.18 0.00 98.81 0.35 0.15 0.56 98.79 0.16 0.00 0.00 0.00 41 I H H 99.83 2.12 21.21 21.94 91.81 49.50 -64.54 -41.72 0.77 0.00 99.22 0.22 0.09 0.37 99.21 0.11 0.00 0.00 0.00 42 A H H 54.08 3.81 20.03 23.97 92.01 49.74 -64.74 -41.18 0.73 0.00 99.27 0.17 0.07 0.38 99.27 0.11 0.00 0.00 0.00 43 T H H 33.21 12.05 15.69 28.87 91.89 50.46 -64.59 -41.10 0.78 0.00 99.22 0.17 0.07 0.41 99.24 0.10 0.00 0.00 0.00 44 A H H 53.76 4.66 19.59 24.82 91.73 51.27 -64.04 -41.22 0.50 0.00 99.50 0.10 0.04 0.26 99.52 0.07 0.00 0.00 0.00 45 V H H 85.06 1.95 21.26 21.49 91.79 49.83 -64.42 -41.59 0.40 0.00 99.60 0.08 0.03 0.22 99.61 0.06 0.00 0.00 0.00 46 D H H 51.40 9.07 17.66 27.78 92.05 49.85 -65.19 -41.07 0.39 0.00 99.61 0.07 0.02 0.21 99.64 0.06 0.00 0.00 0.00 47 K H H 74.62 12.13 16.87 29.28 91.67 51.56 -63.26 -41.44 0.30 0.00 99.70 0.04 0.02 0.17 99.72 0.05 0.00 0.00 0.00 48 Q H H 103.93 2.12 21.31 22.14 91.53 50.36 -64.38 -40.64 0.26 0.00 99.74 0.03 0.01 0.15 99.76 0.04 0.00 0.00 0.00 49 T H H 67.44 3.54 19.91 23.45 91.88 50.18 -64.80 -41.37 0.37 0.00 99.63 0.05 0.02 0.22 99.67 0.05 0.00 0.00 0.00 50 I H H 29.95 14.04 15.00 30.05 91.86 49.84 -64.29 -42.55 0.29 0.00 99.71 0.03 0.02 0.16 99.73 0.06 0.00 0.00 0.00 51 T H H 61.33 6.68 18.12 25.72 91.51 50.80 -63.56 -41.00 0.41 0.00 99.59 0.04 0.02 0.26 99.55 0.13 0.00 0.00 0.00 52 N H H 94.04 1.62 20.07 19.91 91.97 50.26 -65.10 -40.56 1.49 0.00 98.50 0.10 0.07 1.19 98.03 0.60 0.00 0.00 0.00 53 R H H 91.25 8.43 16.01 25.46 92.17 50.49 -66.72 -37.73 3.40 0.00 96.59 0.18 0.18 2.93 95.03 1.67 0.00 0.00 0.00 54 I H H 53.54 13.82 12.51 26.60 92.74 52.82 -70.41 -27.48 14.57 0.02 85.41 0.68 0.71 12.94 83.88 1.75 0.01 0.01 0.01 55 E C H 141.27 1.95 16.61 18.54 93.93 56.23 -83.07 -10.57 50.39 0.06 49.54 2.36 4.09 42.24 49.23 1.99 0.01 0.02 0.06 56 D C C 68.27 5.23 11.24 18.66 109.13 94.34 -89.12 112.12 99.59 0.15 0.27 69.70 29.49 0.37 0.18 0.07 0.00 0.03 0.16 57 P C T 98.51 4.13 10.60 17.04 92.55 -159.70 -62.72 -26.46 56.74 0.09 43.18 4.02 4.20 47.40 10.21 34.04 0.00 0.04 0.09 58 N C T 125.02 1.19 14.00 14.93 92.92 61.84 -73.09 -14.91 52.95 0.10 46.95 2.87 3.93 44.79 13.72 34.53 0.00 0.04 0.11 59 L H G 61.44 9.02 11.21 21.66 95.04 63.22 -73.89 -23.94 40.82 0.41 58.77 12.06 7.92 20.49 13.78 45.30 0.00 0.20 0.24 60 V C T 60.03 11.87 10.37 22.59 97.79 64.05 -83.46 -10.32 59.15 0.49 40.35 20.93 7.64 30.40 12.56 27.84 0.00 0.24 0.39 61 T C T 101.60 2.26 15.40 17.97 97.43 67.20 -90.44 -7.47 73.98 0.49 25.53 24.63 15.16 34.10 4.86 20.61 0.00 0.21 0.43 62 D C C 68.07 5.10 11.89 19.12 111.75 91.12 -90.25 119.14 99.47 0.23 0.30 55.94 43.35 0.16 0.26 0.04 0.00 0.04 0.22 63 P H H 96.42 3.15 12.05 16.94 92.56 -149.95 -60.23 -34.71 5.37 0.00 94.62 0.45 0.65 4.03 93.91 0.95 0.00 0.00 0.00 64 K H H 144.41 1.33 15.74 16.58 91.41 54.87 -64.34 -39.10 2.63 0.00 97.37 0.17 0.16 2.11 96.56 1.00 0.00 0.00 0.00 65 E H H 62.04 9.41 13.65 24.44 92.26 49.31 -66.18 -39.85 0.60 0.00 99.40 0.10 0.04 0.36 98.61 0.88 0.00 0.00 0.00 66 L H H 60.96 9.72 14.50 25.49 91.68 52.55 -62.75 -41.46 0.27 0.00 99.73 0.06 0.02 0.14 99.51 0.28 0.00 0.00 0.00 67 A H H 59.41 2.29 20.19 21.36 91.48 50.35 -63.84 -41.60 0.22 0.00 99.78 0.03 0.01 0.12 99.77 0.07 0.00 0.00 0.00 68 I H H 74.91 5.21 19.67 25.61 91.94 49.74 -64.89 -41.55 0.16 0.00 99.84 0.02 0.01 0.09 99.85 0.03 0.00 0.00 0.00 69 S H H 18.15 16.03 14.91 31.50 91.66 51.57 -63.06 -41.96 0.11 0.00 99.89 0.01 0.00 0.06 99.89 0.02 0.00 0.00 0.00 70 Q H H 94.37 4.76 20.53 25.64 91.41 50.56 -63.82 -40.49 0.09 0.00 99.91 0.01 0.00 0.05 99.92 0.02 0.00 0.00 0.00 71 E H H 108.99 2.38 21.95 23.25 91.88 49.62 -65.03 -41.34 0.11 0.00 99.89 0.01 0.00 0.07 99.91 0.02 0.00 0.00 0.00 72 M H H 50.35 12.70 18.03 31.20 91.97 49.54 -64.82 -41.37 0.22 0.00 99.78 0.02 0.01 0.14 99.81 0.03 0.00 0.00 0.00 73 I H H 49.48 12.84 17.82 31.16 91.53 50.68 -63.41 -41.48 0.25 0.00 99.75 0.03 0.01 0.15 99.78 0.04 0.00 0.00 0.00 74 S H H 58.62 2.56 22.24 23.58 91.41 50.80 -63.73 -41.47 0.45 0.00 99.55 0.05 0.02 0.27 99.59 0.06 0.00 0.00 0.00 75 D H H 68.24 5.56 21.11 27.09 91.85 49.41 -65.50 -40.63 0.70 0.00 99.30 0.07 0.03 0.47 99.35 0.08 0.00 0.00 0.00 76 Y H H 38.90 16.81 16.14 33.11 91.96 51.00 -63.86 -41.98 0.44 0.00 99.56 0.06 0.03 0.26 99.59 0.06 0.00 0.00 0.00 77 N H H 80.84 6.14 20.70 27.30 91.61 51.39 -63.70 -40.67 0.31 0.00 99.69 0.05 0.02 0.17 99.73 0.04 0.00 0.00 0.00 78 L H H 95.14 2.40 22.21 23.43 91.92 49.35 -64.94 -41.62 0.18 0.00 99.82 0.02 0.01 0.10 99.85 0.02 0.00 0.00 0.00 79 Y H H 70.31 12.65 19.23 31.98 91.97 49.46 -65.07 -41.77 0.15 0.00 99.85 0.01 0.01 0.09 99.87 0.02 0.00 0.00 0.00 80 V H H 38.55 14.68 18.14 32.93 91.73 50.06 -63.52 -41.99 0.09 0.00 99.91 0.01 0.00 0.05 99.92 0.02 0.00 0.00 0.00 81 S H H 62.72 2.84 23.15 24.93 91.53 50.60 -63.87 -41.32 0.12 0.00 99.88 0.01 0.00 0.07 99.89 0.02 0.00 0.00 0.00 82 M H H 80.67 6.05 22.17 28.51 91.86 49.40 -64.59 -41.83 0.21 0.00 99.79 0.01 0.01 0.14 99.81 0.03 0.00 0.00 0.00 83 V H H 21.66 18.29 18.01 36.29 91.35 49.41 -64.11 -42.30 0.23 0.00 99.77 0.02 0.01 0.14 99.80 0.03 0.00 0.00 0.00 84 S H H 43.47 9.33 21.05 30.80 91.50 51.60 -63.18 -40.86 0.52 0.00 99.48 0.07 0.02 0.29 99.58 0.04 0.00 0.00 0.00 85 T H H 71.63 2.74 24.23 25.73 91.47 50.05 -64.08 -41.97 0.54 0.00 99.46 0.06 0.03 0.34 99.52 0.06 0.00 0.00 0.00 86 L H H 42.57 12.21 20.69 33.27 91.89 49.26 -64.46 -42.01 0.64 0.00 99.36 0.08 0.04 0.39 99.41 0.07 0.00 0.00 0.00 87 T H H 26.86 17.36 18.30 35.34 91.55 50.74 -63.16 -42.50 0.95 0.00 99.05 0.19 0.08 0.52 99.12 0.09 0.00 0.00 0.00 88 R H H 138.56 3.76 23.05 26.93 91.57 50.48 -63.97 -41.14 0.82 0.00 99.18 0.17 0.06 0.44 99.22 0.11 0.00 0.00 0.00 89 K H H 112.27 3.49 23.94 26.97 91.81 48.98 -65.48 -41.25 0.83 0.00 99.17 0.15 0.06 0.48 99.16 0.15 0.00 0.00 0.00 90 G H H 12.20 16.50 18.39 35.08 92.33 49.85 -65.18 -42.14 1.16 0.00 98.84 0.19 0.09 0.69 98.87 0.16 0.00 0.00 0.00 91 V H H 45.39 12.95 20.36 33.30 91.58 50.16 -63.30 -42.49 1.19 0.00 98.80 0.21 0.10 0.67 98.88 0.12 0.00 0.00 0.00 92 G H H 38.41 2.62 23.71 25.17 91.50 50.77 -63.66 -42.02 1.35 0.00 98.65 0.24 0.11 0.75 98.78 0.12 0.00 0.00 0.00 93 A H H 38.37 7.45 20.60 28.89 91.84 50.00 -64.60 -42.18 1.21 0.00 98.79 0.25 0.11 0.63 98.86 0.15 0.00 0.00 0.00 94 V H H 28.75 16.28 16.75 33.28 91.93 49.37 -64.58 -42.48 0.90 0.01 99.10 0.21 0.08 0.45 99.08 0.18 0.00 0.00 0.00 95 E H H 92.42 5.53 19.19 25.36 91.44 50.64 -63.02 -41.11 1.30 0.01 98.69 0.31 0.11 0.69 98.58 0.31 0.00 0.00 0.00 96 T H H 76.84 2.05 18.85 19.99 92.12 50.48 -65.00 -40.78 2.93 0.02 97.05 0.57 0.24 1.84 96.60 0.73 0.00 0.01 0.00 97 L H H 67.82 9.03 14.15 23.88 92.60 50.64 -66.49 -39.29 6.20 0.03 93.78 0.94 0.54 4.27 93.15 1.07 0.01 0.01 0.01 98 L H H 83.76 9.14 12.65 22.38 93.04 51.76 -69.06 -33.47 18.17 0.15 81.68 3.46 2.02 12.17 80.96 1.23 0.02 0.05 0.08 99 R H H 174.67 1.39 13.26 14.78 95.64 53.04 -78.22 -16.48 47.24 0.36 52.40 20.86 1.54 22.41 53.82 1.02 0.00 0.11 0.24 100 S C C 71.32 4.64 12.04 18.17 101.44 73.17 -78.68 2.26 99.94 0.02 0.04 99.82 0.06 0.07 0.03 0.00 0.00 0.01 0.00