# 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 63.42 7.48 17.73 25.66 112.95 -134.71 -86.04 132.03 99.93 0.04 0.02 99.83 0.08 0.05 0.01 0.00 0.00 0.02 0.01 1 I C C 39.89 17.52 9.13 25.65 116.44 -130.26 -92.43 134.04 97.12 0.90 1.98 95.25 1.18 0.72 1.89 0.14 0.00 0.28 0.55 2 S C C 55.38 2.89 15.92 19.11 119.90 -122.70 -78.63 161.73 96.51 0.52 2.97 93.34 2.22 0.78 3.00 0.19 0.00 0.16 0.30 3 Q H H 127.83 3.73 11.76 17.51 91.79 -109.43 -59.27 -37.93 4.53 0.01 95.45 1.46 0.95 1.90 95.14 0.53 0.00 0.00 0.01 4 E H H 135.08 1.08 15.52 15.49 92.10 52.72 -64.89 -40.18 2.46 0.01 97.54 0.57 0.33 1.35 97.17 0.57 0.00 0.00 0.00 5 R H H 94.74 7.55 14.74 23.66 92.16 48.43 -66.36 -39.67 1.35 0.01 98.64 0.45 0.16 0.67 98.11 0.60 0.00 0.00 0.00 6 K H H 50.41 16.06 13.39 29.28 91.41 52.14 -62.65 -42.11 0.59 0.00 99.41 0.16 0.05 0.28 99.33 0.17 0.00 0.00 0.00 7 N H H 78.90 4.34 19.40 24.25 91.58 50.51 -64.43 -40.13 0.50 0.00 99.50 0.09 0.03 0.26 99.53 0.09 0.00 0.00 0.00 8 E H H 94.42 2.59 21.20 22.84 91.68 50.55 -64.53 -41.79 0.41 0.00 99.59 0.05 0.02 0.24 99.60 0.09 0.00 0.00 0.00 9 I H H 15.70 15.98 16.40 33.43 91.93 49.65 -63.79 -43.47 0.48 0.00 99.51 0.06 0.03 0.31 99.44 0.17 0.00 0.00 0.00 10 I H H 27.28 16.90 15.76 32.88 91.81 49.96 -63.37 -41.33 0.62 0.00 99.37 0.06 0.04 0.44 98.96 0.50 0.00 0.00 0.00 11 K H H 138.17 2.05 20.29 22.03 91.78 51.37 -64.56 -38.33 2.74 0.00 97.26 0.12 0.10 2.48 94.39 2.90 0.00 0.00 0.00 12 E H H 110.98 4.21 19.33 23.98 92.31 50.72 -68.82 -32.74 11.27 0.00 88.73 0.25 0.39 10.95 85.40 3.00 0.01 0.00 0.00 13 Y H H 43.88 17.18 13.30 30.36 99.89 40.50 -101.35 -0.32 32.41 0.10 67.48 3.74 4.26 24.36 63.85 3.61 0.05 0.03 0.10 14 R C C 101.99 12.26 14.61 27.24 107.83 114.15 -69.69 119.35 89.62 1.06 9.32 70.17 8.67 10.65 6.05 2.98 0.00 0.36 1.13 15 V C C 85.52 6.84 15.84 23.76 100.97 171.27 -94.34 -19.03 92.33 0.94 6.73 52.67 29.24 10.38 3.29 3.21 0.00 0.32 0.89 16 H C C 94.25 4.37 15.21 20.67 131.18 31.05 -132.18 156.84 92.58 2.99 4.43 52.17 34.45 5.16 1.61 2.44 0.00 0.62 3.54 17 E C T 147.94 3.13 12.85 17.97 92.24 -109.63 -62.28 -28.33 97.61 0.17 2.22 1.56 9.93 86.30 0.31 1.70 0.00 0.10 0.10 18 T C T 107.05 1.69 15.57 17.27 96.69 52.92 -92.73 1.95 98.46 0.17 1.37 3.04 7.94 87.44 0.20 1.19 0.00 0.11 0.08 19 D C C 36.73 15.35 9.64 25.13 108.28 117.43 -77.88 113.69 97.69 1.92 0.38 88.48 7.96 0.80 0.11 0.25 0.00 0.60 1.80 20 T C C 83.62 6.04 18.21 25.27 99.03 171.62 -98.56 -0.55 99.15 0.42 0.43 60.81 8.50 29.85 0.11 0.26 0.00 0.20 0.27 21 G C S 32.67 11.97 17.24 29.00 98.71 70.54 -5.65 2.61 99.06 0.50 0.44 25.01 40.43 33.67 0.10 0.31 0.00 0.21 0.26 22 S C C 38.98 8.08 20.49 29.69 116.47 134.24 -76.10 140.65 99.43 0.27 0.30 83.20 15.97 0.15 0.29 0.04 0.00 0.05 0.32 23 P H H 40.37 17.08 16.78 33.72 92.21 -125.91 -60.15 -36.64 1.64 0.00 98.36 0.21 0.21 0.97 98.42 0.19 0.00 0.00 0.00 24 E H H 94.70 9.90 21.90 31.92 91.66 55.39 -63.71 -40.31 0.57 0.00 99.43 0.05 0.03 0.38 99.38 0.15 0.00 0.00 0.00 25 V H H 34.90 11.96 21.73 34.28 92.25 49.08 -65.84 -41.74 0.10 0.00 99.90 0.01 0.01 0.06 99.84 0.09 0.00 0.00 0.00 26 Q H H 37.33 17.43 22.28 38.73 91.80 50.75 -63.94 -42.75 0.05 0.00 99.95 0.00 0.00 0.02 99.94 0.03 0.00 0.00 0.00 27 I H H 18.64 19.63 22.23 41.21 91.55 49.50 -63.74 -42.96 0.05 0.00 99.95 0.00 0.00 0.03 99.95 0.01 0.00 0.00 0.00 28 A H H 32.96 10.10 25.10 35.79 91.62 50.59 -63.70 -42.00 0.05 0.00 99.95 0.00 0.00 0.03 99.95 0.01 0.00 0.00 0.00 29 V H H 38.01 12.25 24.79 37.24 91.70 49.47 -64.38 -42.76 0.07 0.00 99.93 0.00 0.00 0.04 99.94 0.01 0.00 0.00 0.00 30 L H H 14.43 20.77 22.19 42.34 91.75 49.69 -64.58 -42.73 0.10 0.00 99.90 0.01 0.00 0.05 99.92 0.01 0.00 0.00 0.00 31 T H H 34.15 14.66 22.99 37.22 91.88 50.54 -63.81 -41.71 0.14 0.00 99.86 0.01 0.00 0.07 99.90 0.01 0.00 0.00 0.00 32 A H H 42.87 6.38 24.62 31.53 91.69 50.36 -64.12 -41.91 0.10 0.00 99.90 0.01 0.00 0.06 99.92 0.01 0.00 0.00 0.00 33 E H H 61.88 12.26 23.26 35.24 92.09 49.37 -64.95 -41.29 0.17 0.00 99.83 0.01 0.01 0.10 99.86 0.02 0.00 0.00 0.00 34 I H H 14.12 20.50 18.89 39.20 91.59 50.17 -63.73 -42.40 0.18 0.00 99.82 0.01 0.01 0.11 99.84 0.02 0.00 0.00 0.00 35 N H H 77.25 6.12 23.91 30.23 91.53 50.83 -63.77 -40.68 0.26 0.00 99.74 0.02 0.01 0.16 99.78 0.03 0.00 0.00 0.00 36 A H H 45.31 5.20 22.79 28.37 91.83 50.28 -64.60 -41.10 0.47 0.00 99.53 0.03 0.02 0.32 99.58 0.05 0.00 0.00 0.00 37 V H H 14.78 17.83 17.75 35.90 92.07 50.42 -64.81 -41.70 0.37 0.00 99.63 0.03 0.02 0.25 99.64 0.06 0.00 0.00 0.00 38 N H H 49.23 11.94 18.95 31.36 91.62 52.42 -63.13 -41.14 0.40 0.00 99.60 0.03 0.02 0.26 99.59 0.10 0.00 0.00 0.00 39 E H H 106.18 1.92 22.57 22.57 91.76 50.27 -64.30 -41.37 0.71 0.00 99.29 0.05 0.03 0.53 99.12 0.26 0.00 0.00 0.00 40 H H H 57.38 8.16 17.37 27.15 92.03 49.66 -65.53 -40.65 1.02 0.00 98.98 0.07 0.05 0.81 98.47 0.59 0.00 0.00 0.00 41 L H H 27.78 15.55 12.00 28.05 91.92 51.88 -65.83 -36.06 2.11 0.00 97.89 0.14 0.13 1.72 96.84 1.15 0.00 0.00 0.00 42 R H H 155.97 2.38 16.08 19.02 92.54 51.34 -67.32 -34.10 8.86 0.00 91.14 0.33 0.43 8.01 90.20 1.02 0.01 0.00 0.00 43 T H H 98.51 1.42 15.30 16.04 97.21 41.91 -81.88 -30.62 18.38 0.02 81.60 0.76 2.13 15.14 81.15 0.79 0.02 0.00 0.02 44 H C C 87.38 7.46 10.01 18.91 108.90 39.38 -113.68 77.92 86.64 0.32 13.05 51.03 19.59 14.80 12.62 1.52 0.00 0.08 0.36 45 K C T 151.87 2.90 12.80 17.34 97.93 -158.84 -60.10 -10.63 94.48 0.19 5.33 18.56 13.19 62.80 1.78 3.45 0.00 0.09 0.14 46 K C T 148.49 2.67 13.67 16.96 98.63 60.95 -82.98 12.21 94.60 0.20 5.20 13.23 19.79 61.69 1.46 3.57 0.00 0.09 0.16 47 D C C 54.37 9.37 10.00 20.86 106.89 91.77 -96.32 101.37 94.03 0.28 5.69 85.67 6.12 2.86 3.13 1.85 0.00 0.09 0.27 48 H H H 125.64 3.37 14.48 19.36 94.84 -173.47 -68.19 -32.07 28.81 0.14 71.05 12.08 5.39 12.02 64.70 5.67 0.01 0.05 0.09 49 H H H 118.84 2.60 17.10 19.64 92.77 55.72 -66.13 -38.71 17.52 0.07 82.42 4.07 2.44 10.73 77.07 5.62 0.01 0.03 0.04 50 S H H 25.24 11.78 13.76 26.87 92.14 51.62 -65.69 -39.40 9.78 0.06 90.16 3.91 1.30 4.36 85.15 5.22 0.00 0.03 0.02 51 R H H 103.17 9.77 17.23 27.45 91.92 52.64 -63.98 -40.59 4.31 0.03 95.66 1.76 0.66 1.89 93.80 1.86 0.00 0.01 0.01 52 R H H 135.00 2.00 21.96 22.54 91.85 50.43 -64.44 -41.80 1.55 0.00 98.44 0.37 0.19 0.82 98.19 0.43 0.00 0.00 0.00 53 G H H 20.49 7.66 18.83 28.01 91.88 50.92 -63.81 -42.05 1.31 0.00 98.69 0.27 0.12 0.74 98.53 0.33 0.00 0.00 0.00 54 L H H 25.12 17.57 16.02 33.64 92.14 50.40 -64.14 -41.72 0.58 0.00 99.42 0.10 0.05 0.33 99.33 0.19 0.00 0.00 0.00 55 L H H 87.36 5.36 21.34 27.10 91.52 50.90 -64.16 -41.03 0.31 0.00 99.69 0.04 0.02 0.18 99.65 0.11 0.00 0.00 0.00 56 K H H 121.73 2.27 22.87 23.91 91.93 49.62 -64.95 -41.17 0.48 0.00 99.52 0.05 0.02 0.31 99.50 0.11 0.00 0.00 0.00 57 M H H 32.49 14.51 18.21 33.25 91.96 49.17 -65.16 -41.86 0.70 0.00 99.30 0.07 0.04 0.49 99.28 0.13 0.00 0.00 0.00 58 V H H 31.46 14.69 18.34 33.41 91.64 50.59 -63.81 -42.33 0.53 0.00 99.47 0.06 0.03 0.34 99.48 0.10 0.00 0.00 0.00 59 G H H 33.53 2.90 22.34 24.59 91.30 51.28 -62.96 -42.38 0.82 0.00 99.18 0.09 0.04 0.55 99.23 0.10 0.00 0.00 0.00 60 R H H 108.38 5.60 22.03 27.90 91.64 49.41 -64.80 -41.13 0.50 0.00 99.50 0.05 0.03 0.32 99.52 0.08 0.00 0.00 0.00 61 R H H 37.00 18.80 17.11 35.34 91.81 50.85 -63.82 -41.55 0.23 0.00 99.77 0.02 0.01 0.14 99.78 0.05 0.00 0.00 0.00 62 R H H 114.18 8.10 21.20 29.76 91.37 51.74 -62.91 -41.23 0.14 0.00 99.86 0.01 0.01 0.09 99.85 0.04 0.00 0.00 0.00 63 H H H 110.63 2.17 24.11 24.65 91.54 49.79 -64.17 -41.87 0.17 0.00 99.83 0.01 0.01 0.12 99.81 0.05 0.00 0.00 0.00 64 L H H 25.42 14.71 19.88 35.12 91.67 49.77 -64.14 -42.79 0.22 0.00 99.78 0.01 0.01 0.15 99.76 0.07 0.00 0.00 0.00 65 L H H 16.54 19.05 17.51 36.66 91.47 50.75 -63.08 -41.56 0.35 0.00 99.65 0.03 0.02 0.23 99.59 0.13 0.00 0.00 0.00 66 N H H 82.71 3.26 23.26 25.85 91.51 50.99 -63.74 -41.05 1.11 0.00 98.89 0.08 0.06 0.85 98.61 0.40 0.00 0.00 0.00 67 Y H H 89.64 5.07 20.87 26.61 91.71 49.91 -64.04 -41.98 2.06 0.00 97.94 0.15 0.14 1.63 97.19 0.89 0.00 0.00 0.00 68 L H H 11.79 18.32 13.97 32.98 92.04 50.16 -65.01 -41.44 3.46 0.01 96.53 0.43 0.33 2.47 94.91 1.86 0.01 0.00 0.00 69 R H H 102.53 10.95 15.38 26.81 91.74 53.91 -64.61 -36.17 11.98 0.03 87.99 1.00 0.77 9.89 85.92 2.39 0.02 0.01 0.02 70 S H H 86.88 1.29 17.73 17.90 92.84 51.68 -74.35 -22.02 28.43 0.03 71.54 1.33 1.80 24.54 70.54 1.73 0.02 0.01 0.03 71 K C H 118.68 4.72 14.82 20.61 101.46 40.90 -93.68 -21.83 59.49 0.17 40.33 4.92 20.09 31.77 41.69 1.31 0.02 0.04 0.16 72 D C C 69.80 6.49 15.22 22.92 111.63 5.46 -134.20 95.88 97.50 0.29 2.22 92.87 2.29 2.27 2.04 0.22 0.00 0.08 0.23 73 I H H 74.15 11.68 11.84 24.43 94.05 -167.52 -63.17 -36.19 2.12 0.00 97.88 0.61 0.25 0.96 97.89 0.29 0.00 0.00 0.00 74 Q H H 124.45 1.39 19.21 19.29 91.56 54.03 -63.62 -41.28 0.76 0.00 99.24 0.07 0.05 0.52 99.08 0.27 0.00 0.00 0.00 75 R H H 97.41 5.96 18.33 25.26 91.85 48.79 -65.30 -40.85 0.28 0.00 99.72 0.04 0.02 0.17 99.53 0.25 0.00 0.00 0.00 76 Y H H 15.59 20.76 13.42 34.22 91.52 51.07 -63.13 -43.12 0.10 0.00 99.90 0.01 0.00 0.05 99.86 0.07 0.00 0.00 0.00 77 R H H 107.39 7.42 20.07 28.22 91.25 51.21 -63.03 -41.57 0.09 0.00 99.91 0.01 0.00 0.05 99.92 0.02 0.00 0.00 0.00 78 E H H 100.45 2.16 22.55 23.07 91.46 50.02 -63.80 -42.23 0.10 0.00 99.90 0.01 0.00 0.07 99.90 0.02 0.00 0.00 0.00 79 L H H 18.32 15.35 17.47 33.85 91.86 49.44 -64.32 -42.92 0.19 0.00 99.81 0.01 0.01 0.12 99.82 0.04 0.00 0.00 0.00 80 I H H 17.35 18.36 14.89 33.58 91.85 49.60 -63.82 -42.98 0.45 0.00 99.55 0.05 0.03 0.29 99.49 0.15 0.00 0.00 0.00 81 K H H 141.14 1.89 19.07 20.77 91.65 48.93 -64.14 -40.35 1.25 0.00 98.75 0.09 0.06 0.96 98.33 0.55 0.00 0.00 0.00 82 S H H 71.47 3.46 17.28 21.37 91.38 52.39 -66.24 -31.45 6.41 0.01 93.58 0.20 0.23 6.02 92.84 0.71 0.00 0.00 0.00 83 L H H 36.54 16.04 12.26 28.54 94.04 48.26 -87.15 -6.42 48.08 0.04 51.88 0.77 1.95 44.49 51.39 1.34 0.01 0.01 0.04 84 G C T 51.34 2.32 20.19 22.05 96.38 -114.77 76.07 20.62 98.60 0.07 1.33 8.00 4.16 86.66 0.86 0.27 0.00 0.03 0.03 85 I C C 37.70 17.72 8.58 25.30 113.45 142.54 -93.00 125.34 96.90 0.88 2.22 84.14 7.54 5.44 1.03 0.94 0.00 0.42 0.50 86 R C C 156.26 3.00 15.00 19.34 117.46 -157.54 -100.03 139.12 96.50 1.84 1.66 92.38 1.25 3.40 0.72 0.52 0.00 0.87 0.87 87 R C C 150.96 6.26 13.65 21.66 110.70 -113.95 -76.11 130.73 99.96 0.03 0.00 99.92 0.05 0.01 0.00 0.00 0.00 0.01 0.00