# 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 102.32 5.25 10.35 17.16 115.56 -145.25 -87.64 145.17 99.95 0.01 0.04 99.85 0.08 0.04 0.02 0.00 0.00 0.00 0.00 1 S C C 63.32 2.42 10.97 14.38 114.65 -114.57 -76.37 159.19 79.49 0.27 20.24 76.78 0.75 1.84 19.99 0.41 0.00 0.07 0.15 2 V H H 113.09 1.59 9.45 12.01 93.88 -107.59 -62.06 -36.87 10.84 0.06 89.11 4.36 1.92 4.67 87.21 1.78 0.00 0.02 0.03 3 E H H 131.19 1.17 10.82 12.15 92.59 52.68 -65.72 -38.76 7.97 0.04 92.00 2.80 1.14 3.96 90.16 1.91 0.00 0.02 0.02 4 K H H 120.44 1.76 11.70 13.96 92.28 50.52 -65.64 -40.08 4.46 0.03 95.51 1.95 0.65 1.87 93.88 1.63 0.00 0.01 0.01 5 M H H 99.54 2.05 12.22 14.92 91.99 50.28 -64.90 -40.39 3.13 0.02 96.85 1.50 0.41 1.13 96.29 0.65 0.00 0.01 0.01 6 T H H 74.90 1.82 13.36 15.38 92.09 50.57 -64.81 -40.53 2.92 0.02 97.06 1.34 0.31 1.08 96.85 0.41 0.00 0.01 0.01 7 K H H 122.51 1.59 14.21 15.55 92.23 50.34 -65.16 -40.89 2.27 0.01 97.71 0.93 0.26 0.92 97.55 0.32 0.00 0.01 0.00 8 V H H 82.54 1.92 14.10 16.09 92.19 49.50 -64.82 -41.74 1.79 0.01 98.20 0.71 0.21 0.72 98.11 0.24 0.00 0.00 0.00 9 E H H 104.65 1.85 14.52 16.29 91.97 50.26 -64.32 -41.18 1.64 0.01 98.36 0.59 0.16 0.69 98.34 0.21 0.00 0.00 0.00 10 E H H 105.89 1.77 14.66 16.24 91.96 50.21 -64.60 -41.02 1.74 0.01 98.26 0.53 0.16 0.82 98.25 0.23 0.00 0.00 0.00 11 S H H 60.60 1.85 14.48 16.27 91.94 50.44 -64.64 -40.63 2.17 0.00 97.82 0.50 0.18 1.18 97.87 0.26 0.00 0.00 0.00 12 F H H 120.78 1.74 14.17 15.80 92.11 50.34 -64.97 -40.56 1.97 0.00 98.03 0.49 0.18 1.02 97.98 0.32 0.00 0.00 0.00 13 Q H H 112.00 1.54 14.69 15.86 92.02 50.71 -64.83 -40.51 1.61 0.00 98.39 0.41 0.15 0.82 98.32 0.29 0.00 0.00 0.00 14 K H H 130.59 1.35 14.90 15.55 92.05 50.33 -65.06 -40.36 3.02 0.01 96.97 0.63 0.28 1.80 96.88 0.39 0.00 0.00 0.00 15 A H H 58.74 2.07 14.39 16.65 92.07 49.96 -64.88 -40.83 4.37 0.01 95.62 1.07 0.44 2.51 95.52 0.44 0.00 0.00 0.01 16 M H H 100.82 1.96 14.92 16.80 92.05 50.32 -64.94 -40.87 4.08 0.01 95.90 1.06 0.46 2.21 95.82 0.45 0.00 0.00 0.00 17 G H H 35.48 2.12 14.75 17.17 91.81 51.14 -63.21 -41.71 5.74 0.01 94.26 1.10 0.44 3.66 94.22 0.57 0.00 0.00 0.00 18 L H H 97.52 1.70 14.71 16.10 92.02 49.78 -65.07 -40.68 3.39 0.00 96.61 0.82 0.33 1.88 96.43 0.53 0.00 0.00 0.00 19 K H H 124.68 1.71 15.02 16.51 91.99 50.98 -64.65 -40.58 1.09 0.00 98.91 0.31 0.11 0.52 98.81 0.25 0.00 0.00 0.00 20 K H H 122.43 1.54 15.14 16.10 92.10 49.67 -65.00 -40.85 1.21 0.00 98.79 0.27 0.11 0.67 98.68 0.27 0.00 0.00 0.00 21 T H H 76.63 1.65 15.13 16.26 92.00 49.75 -64.49 -41.34 1.33 0.00 98.66 0.28 0.12 0.77 98.57 0.25 0.00 0.00 0.00 22 V H H 79.39 1.93 14.48 16.44 91.90 49.72 -64.23 -41.89 0.86 0.00 99.14 0.19 0.08 0.45 99.12 0.15 0.00 0.00 0.00 23 D H H 82.96 1.84 14.80 16.49 91.89 50.35 -64.25 -40.70 1.06 0.00 98.94 0.21 0.08 0.60 98.90 0.21 0.00 0.00 0.00 24 R H H 139.88 1.46 14.76 15.68 91.99 50.43 -64.49 -40.90 1.29 0.00 98.71 0.17 0.09 0.85 98.55 0.33 0.00 0.00 0.00 25 W H H 152.73 1.59 14.61 15.81 92.36 49.42 -65.29 -40.62 1.45 0.00 98.55 0.21 0.12 0.94 98.31 0.41 0.00 0.00 0.00 26 R H H 141.15 1.57 14.90 16.08 92.31 50.54 -65.02 -40.41 2.91 0.00 97.09 0.39 0.24 1.98 96.92 0.48 0.00 0.00 0.00 27 N H H 92.45 1.73 14.86 16.23 93.03 49.11 -66.00 -39.31 7.97 0.01 92.02 0.87 0.57 5.79 92.25 0.51 0.00 0.00 0.00 28 S H H 57.76 2.39 14.25 17.11 92.56 51.95 -64.81 -40.84 5.73 0.01 94.26 1.21 0.62 3.16 94.56 0.44 0.00 0.00 0.00 29 H H H 120.36 1.58 15.11 16.21 92.48 50.37 -65.38 -40.47 2.22 0.00 97.77 0.63 0.22 1.05 97.78 0.31 0.00 0.00 0.00 30 T H H 77.74 1.71 15.48 16.68 92.36 49.96 -65.09 -41.14 1.84 0.00 98.15 0.47 0.16 0.95 98.06 0.36 0.00 0.00 0.00 31 H H H 111.70 1.87 15.16 16.80 92.18 49.84 -65.23 -41.05 1.23 0.00 98.77 0.28 0.11 0.65 98.73 0.24 0.00 0.00 0.00 32 C H H 66.37 2.15 14.48 16.94 91.83 50.82 -64.22 -41.86 0.79 0.00 99.20 0.23 0.07 0.34 99.24 0.11 0.00 0.00 0.00 33 L H H 99.50 1.45 15.58 16.13 91.63 50.15 -64.33 -40.86 0.44 0.00 99.56 0.07 0.03 0.24 99.57 0.09 0.00 0.00 0.00 34 W H H 146.55 1.72 14.83 16.28 92.09 49.90 -64.72 -41.20 0.39 0.00 99.61 0.05 0.02 0.22 99.62 0.08 0.00 0.00 0.00 35 Q H H 107.35 1.81 15.10 16.73 91.78 50.16 -64.66 -41.21 0.39 0.00 99.61 0.06 0.02 0.21 99.64 0.07 0.00 0.00 0.00 36 M H H 108.61 1.42 15.60 16.06 91.83 49.38 -64.66 -41.05 0.68 0.00 99.32 0.10 0.04 0.39 99.38 0.09 0.00 0.00 0.00 37 A H H 57.11 1.89 15.09 16.85 91.89 50.11 -64.21 -40.74 1.47 0.00 98.53 0.22 0.09 0.86 98.66 0.16 0.00 0.00 0.00 38 L H H 87.92 2.26 14.44 17.10 91.84 50.17 -64.72 -40.59 1.88 0.00 98.12 0.32 0.16 1.10 98.10 0.31 0.00 0.00 0.00 39 G H H 37.75 2.09 14.36 16.77 91.65 51.01 -63.80 -41.02 3.10 0.00 96.90 0.46 0.23 2.04 96.67 0.59 0.00 0.00 0.00 40 Q H H 116.50 1.26 14.81 15.16 92.29 49.88 -65.40 -39.87 5.34 0.01 94.65 0.60 0.40 3.89 94.13 0.96 0.00 0.00 0.00 41 R H H 147.99 1.47 14.31 15.44 92.65 50.25 -65.96 -38.66 13.40 0.02 86.58 1.44 1.14 10.03 86.13 1.23 0.01 0.01 0.02 42 R H H 139.53 1.87 13.96 15.95 92.80 51.51 -66.31 -38.99 13.71 0.02 86.26 2.24 1.71 9.19 85.75 1.08 0.00 0.01 0.02 43 N H H 92.86 1.92 14.60 16.40 92.78 51.90 -65.00 -40.62 7.78 0.02 92.20 2.77 0.93 3.85 89.90 2.53 0.00 0.01 0.01 44 P H H 79.16 1.87 14.90 16.56 92.50 50.67 -64.43 -40.47 6.05 0.02 93.93 1.79 0.51 3.37 91.99 2.33 0.00 0.01 0.01 45 Y H H 136.77 1.68 15.03 16.34 92.35 50.00 -65.48 -40.65 2.12 0.00 97.87 0.66 0.23 1.05 96.82 1.24 0.00 0.00 0.00 46 A H H 53.29 2.41 14.38 17.42 91.75 51.47 -63.59 -41.54 0.98 0.00 99.02 0.33 0.09 0.42 98.89 0.27 0.00 0.00 0.00 47 T H H 76.21 1.72 15.10 16.41 92.07 49.69 -64.53 -41.31 0.87 0.00 99.13 0.24 0.07 0.43 99.07 0.19 0.00 0.00 0.00 48 L H H 97.29 1.57 15.09 16.07 91.99 49.91 -64.16 -41.26 0.68 0.00 99.32 0.18 0.05 0.36 99.26 0.15 0.00 0.00 0.00 49 R H H 142.01 1.45 15.11 15.98 91.71 49.94 -64.12 -41.14 0.80 0.00 99.20 0.18 0.05 0.45 99.19 0.12 0.00 0.00 0.00 50 M H H 106.41 1.69 15.02 16.37 91.67 49.69 -64.32 -40.97 1.06 0.00 98.94 0.24 0.08 0.62 98.94 0.13 0.00 0.00 0.00 51 Q H H 105.84 1.62 15.39 16.47 91.64 50.06 -64.56 -40.67 1.03 0.00 98.97 0.24 0.09 0.57 99.00 0.10 0.00 0.00 0.00 52 D H H 82.36 1.81 15.23 16.75 91.81 50.19 -64.63 -40.75 1.35 0.00 98.65 0.37 0.12 0.73 98.66 0.11 0.00 0.00 0.00 53 T H H 74.43 1.91 15.25 16.96 91.80 50.11 -64.41 -41.19 0.97 0.00 99.03 0.23 0.08 0.53 99.07 0.09 0.00 0.00 0.00 54 M H H 103.59 1.74 15.40 16.71 91.90 49.92 -64.47 -41.06 0.42 0.00 99.58 0.09 0.03 0.21 99.62 0.05 0.00 0.00 0.00 55 V H H 86.93 1.73 15.43 16.71 91.86 49.80 -64.51 -41.34 0.25 0.00 99.75 0.05 0.01 0.13 99.78 0.03 0.00 0.00 0.00 56 Q H H 105.97 1.76 15.49 16.89 91.70 49.96 -64.46 -40.99 0.21 0.00 99.79 0.03 0.01 0.11 99.81 0.03 0.00 0.00 0.00 57 E H H 110.47 1.66 15.70 16.81 91.92 50.15 -64.57 -41.00 0.22 0.00 99.78 0.03 0.01 0.13 99.80 0.03 0.00 0.00 0.00 58 L H H 93.29 1.77 15.71 17.03 91.86 49.98 -64.57 -40.78 0.23 0.00 99.77 0.04 0.01 0.13 99.78 0.04 0.00 0.00 0.00 59 A H H 56.18 2.26 15.25 17.75 91.56 50.63 -63.59 -41.43 0.41 0.00 99.59 0.05 0.02 0.27 99.61 0.05 0.00 0.00 0.00 60 L H H 92.00 1.89 15.64 17.25 91.86 49.89 -64.60 -40.62 0.76 0.00 99.23 0.09 0.04 0.53 99.27 0.08 0.00 0.00 0.00 61 A H H 57.29 1.98 15.16 17.14 91.42 50.85 -63.68 -41.22 0.84 0.00 99.15 0.17 0.06 0.49 99.19 0.09 0.00 0.00 0.00 62 K H H 123.15 1.54 15.69 16.59 92.03 50.17 -65.00 -40.21 1.03 0.00 98.97 0.18 0.07 0.64 99.01 0.10 0.00 0.00 0.00 63 K H H 120.22 1.77 15.34 16.85 91.91 50.62 -64.78 -40.59 0.43 0.00 99.57 0.08 0.03 0.24 99.58 0.08 0.00 0.00 0.00 64 Q H H 101.80 1.83 15.33 16.90 91.79 50.84 -64.45 -41.10 0.40 0.00 99.60 0.07 0.02 0.23 99.58 0.10 0.00 0.00 0.00 65 L H H 96.32 1.62 15.35 16.44 91.75 50.21 -64.70 -40.71 0.73 0.00 99.27 0.13 0.04 0.44 99.26 0.14 0.00 0.00 0.00 66 L H H 90.14 1.98 14.94 16.90 91.74 50.51 -64.43 -40.94 0.68 0.00 99.32 0.13 0.04 0.38 99.35 0.09 0.00 0.00 0.00 67 M H H 103.15 1.92 15.08 16.89 91.75 50.84 -64.53 -41.25 0.67 0.00 99.33 0.19 0.05 0.31 99.36 0.09 0.00 0.00 0.00 68 V H H 87.71 1.69 15.28 16.54 91.91 49.81 -64.79 -41.14 0.68 0.00 99.32 0.16 0.05 0.34 99.36 0.09 0.00 0.00 0.00 69 R H H 141.47 1.47 15.51 16.29 91.99 49.72 -64.75 -40.85 0.82 0.00 99.18 0.20 0.07 0.41 99.22 0.11 0.00 0.00 0.00 70 Q H H 103.21 1.86 15.38 17.02 91.93 49.53 -65.02 -40.60 1.12 0.00 98.88 0.23 0.08 0.60 98.97 0.11 0.00 0.00 0.00 71 A H H 53.87 2.35 15.00 17.78 91.50 50.86 -63.62 -41.22 0.98 0.00 99.02 0.21 0.07 0.51 99.08 0.13 0.00 0.00 0.00 72 A H H 57.85 2.02 15.45 17.39 91.74 50.58 -64.10 -41.00 1.02 0.00 98.98 0.19 0.06 0.56 99.03 0.16 0.00 0.00 0.00 73 L H H 94.83 1.84 15.43 16.98 91.97 50.03 -65.18 -40.39 0.99 0.00 99.01 0.20 0.06 0.54 99.00 0.20 0.00 0.00 0.00 74 H H H 114.33 1.81 15.01 16.65 91.86 50.35 -64.88 -40.32 0.76 0.00 99.24 0.14 0.04 0.41 99.24 0.17 0.00 0.00 0.00 75 Q H H 104.21 1.66 15.21 16.41 91.88 50.95 -64.82 -40.94 0.82 0.00 99.18 0.13 0.04 0.47 99.19 0.16 0.00 0.00 0.00 76 L H H 93.68 1.74 15.03 16.42 91.80 50.51 -63.91 -41.38 0.63 0.00 99.37 0.10 0.03 0.38 99.34 0.15 0.00 0.00 0.00 77 F H H 116.56 2.01 14.68 16.73 91.84 49.49 -64.56 -41.02 0.53 0.00 99.47 0.09 0.03 0.30 99.45 0.13 0.00 0.00 0.00 78 E H H 105.12 2.04 14.92 17.05 91.85 50.48 -64.58 -40.79 0.65 0.00 99.35 0.09 0.04 0.40 99.36 0.11 0.00 0.00 0.00 79 K H H 122.00 1.45 15.66 16.25 91.90 50.34 -64.75 -41.05 0.80 0.00 99.20 0.11 0.05 0.50 99.18 0.15 0.00 0.00 0.00 80 E H H 101.22 2.05 15.22 17.16 91.72 50.32 -64.15 -41.19 1.47 0.00 98.52 0.14 0.08 1.03 98.49 0.24 0.00 0.00 0.00 81 H H H 100.15 3.29 14.47 18.62 92.07 50.13 -65.11 -40.55 2.98 0.00 97.02 0.25 0.16 2.22 97.03 0.34 0.00 0.00 0.00 82 Q H H 100.72 2.05 15.49 17.50 91.79 51.07 -64.29 -40.93 1.90 0.00 98.10 0.24 0.15 1.21 98.18 0.22 0.00 0.00 0.00 83 Q H H 103.36 1.54 16.09 16.69 91.98 50.50 -64.79 -41.18 1.36 0.00 98.64 0.19 0.11 0.85 98.63 0.21 0.00 0.00 0.00 84 Y H H 116.85 3.07 14.72 18.49 92.34 49.34 -65.36 -41.08 1.05 0.00 98.95 0.19 0.08 0.62 98.87 0.23 0.00 0.00 0.00 85 Q H H 86.94 4.19 14.20 19.53 92.09 50.99 -64.14 -41.10 0.59 0.00 99.41 0.11 0.04 0.32 99.38 0.14 0.00 0.00 0.00 86 Q H H 105.26 1.48 16.14 16.65 91.90 50.12 -64.16 -41.44 0.76 0.00 99.24 0.12 0.05 0.45 99.20 0.18 0.00 0.00 0.00 87 E H H 97.84 1.90 15.11 16.79 92.14 49.70 -64.67 -41.02 1.39 0.00 98.61 0.20 0.11 0.90 98.41 0.37 0.00 0.00 0.00 88 L H H 59.95 5.27 11.11 18.47 92.35 50.16 -65.46 -40.72 2.38 0.01 97.61 0.38 0.21 1.59 96.58 1.23 0.00 0.00 0.00 89 N H H 96.29 2.86 12.02 16.08 92.70 51.65 -65.20 -38.84 5.10 0.01 94.89 0.57 0.32 3.86 92.60 2.63 0.01 0.01 0.01 90 Q H H 146.30 0.69 12.45 12.14 91.97 52.62 -67.14 -29.55 15.17 0.02 84.81 0.66 0.72 13.80 81.79 3.00 0.01 0.01 0.01 91 M C T 129.46 1.70 10.51 12.84 94.24 50.22 -87.91 -0.78 71.67 0.05 28.28 0.99 2.44 67.97 26.03 2.49 0.00 0.02 0.05 92 G C T 59.38 1.43 11.51 13.58 96.53 -108.92 78.66 13.07 96.94 0.04 3.02 4.08 4.15 88.99 2.10 0.64 0.00 0.02 0.02 93 K C C 130.91 3.09 10.42 14.95 104.46 118.53 -99.44 14.86 93.69 1.22 5.09 76.01 12.95 4.69 2.66 2.28 0.00 0.55 0.86 94 A C C 55.72 6.97 8.32 16.82 123.06 108.87 -110.29 146.55 85.41 4.19 10.40 65.13 14.46 5.58 5.42 5.13 0.00 2.21 2.07 95 F C C 148.66 2.84 10.85 14.94 108.14 -152.09 -96.58 59.07 74.77 6.68 18.55 44.44 19.41 11.66 8.57 9.58 0.04 4.05 2.24 96 Y C C 161.24 2.92 9.44 13.99 119.23 -2.82 -112.64 132.85 73.09 6.01 20.90 47.68 15.37 10.53 8.97 11.62 0.02 4.12 1.69 97 V C C 107.56 3.24 7.91 13.11 116.88 -161.69 -103.98 134.64 73.62 5.02 21.36 56.37 10.64 6.90 9.04 12.21 0.01 3.73 1.10 98 E C C 143.44 2.02 7.75 11.56 114.80 -135.30 -91.82 132.68 77.63 4.36 18.01 60.81 8.76 8.35 6.73 11.02 0.00 3.43 0.91 99 R C C 178.56 1.78 6.99 10.58 112.77 -142.00 -92.29 127.09 88.81 2.32 8.88 84.01 1.40 5.29 3.77 3.26 0.00 1.50 0.77 100 F C C 153.94 2.83 8.86 13.36 109.30 -153.15 -94.68 113.57 99.95 0.04 0.01 99.91 0.04 0.02 0.01 0.00 0.00 0.02 0.00