# 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 87.83 8.38 12.91 22.33 114.70 -152.12 -88.07 138.27 99.78 0.08 0.14 99.68 0.09 0.08 0.10 0.01 0.00 0.03 0.01 1 A C C 62.27 4.83 11.81 18.09 107.92 -111.41 -71.51 147.72 68.12 0.83 31.05 62.04 0.92 4.40 30.91 1.06 0.00 0.34 0.34 2 R H H 156.42 2.89 11.12 15.32 97.81 -53.49 -67.87 -33.80 36.69 0.61 62.69 25.36 5.04 6.51 60.83 1.75 0.00 0.24 0.26 3 K H H 132.58 2.29 12.67 15.73 95.47 53.76 -68.34 -36.43 16.42 0.22 83.36 9.68 2.67 4.68 80.96 1.83 0.00 0.10 0.09 4 S H H 50.96 4.22 13.05 18.72 94.87 55.04 -67.33 -38.71 10.61 0.16 89.23 6.65 1.47 2.93 87.28 1.52 0.00 0.07 0.06 5 L H H 69.22 6.51 13.60 21.60 93.41 52.91 -65.66 -40.20 3.67 0.05 96.28 2.07 0.52 1.21 95.47 0.69 0.00 0.02 0.01 6 I H H 80.09 3.97 15.32 20.44 92.44 50.88 -64.91 -41.65 1.60 0.02 98.37 0.78 0.20 0.61 98.07 0.32 0.00 0.01 0.00 7 Q H H 95.32 2.54 17.31 19.73 91.97 50.23 -64.39 -41.08 1.17 0.01 98.82 0.48 0.13 0.50 98.66 0.23 0.00 0.00 0.00 8 R H H 104.66 5.60 16.63 23.27 92.12 49.89 -65.12 -40.80 1.01 0.00 98.99 0.34 0.10 0.47 98.92 0.16 0.00 0.00 0.00 9 E H H 73.75 7.63 16.07 24.94 91.85 51.10 -64.31 -40.93 0.86 0.00 99.14 0.26 0.08 0.42 99.13 0.12 0.00 0.00 0.00 10 K H H 109.97 2.57 19.02 21.27 91.78 50.46 -64.32 -41.10 0.83 0.00 99.17 0.20 0.06 0.45 99.20 0.10 0.00 0.00 0.00 11 K H H 105.31 3.50 19.21 22.76 91.86 49.89 -64.56 -41.33 0.73 0.00 99.27 0.16 0.05 0.41 99.29 0.09 0.00 0.00 0.00 12 R H H 79.00 11.51 16.68 28.68 91.87 50.20 -64.38 -41.14 0.57 0.00 99.43 0.11 0.04 0.33 99.44 0.08 0.00 0.00 0.00 13 R H H 114.91 5.82 19.00 25.49 91.73 50.89 -63.81 -41.06 0.67 0.00 99.33 0.12 0.04 0.41 99.34 0.08 0.00 0.00 0.00 14 N H H 87.27 2.16 21.58 22.28 91.65 49.88 -64.50 -41.09 0.73 0.00 99.27 0.11 0.04 0.46 99.31 0.08 0.00 0.00 0.00 15 L H H 45.30 9.14 18.13 28.66 91.94 50.16 -64.49 -41.91 0.46 0.00 99.54 0.07 0.03 0.28 99.56 0.07 0.00 0.00 0.00 16 E H H 51.57 13.13 16.87 30.52 91.58 51.20 -63.49 -41.41 0.26 0.00 99.74 0.03 0.01 0.16 99.74 0.06 0.00 0.00 0.00 17 Q H H 99.33 2.79 21.52 23.70 91.64 50.33 -63.98 -41.17 0.34 0.00 99.66 0.03 0.02 0.23 99.66 0.07 0.00 0.00 0.00 18 K H H 109.59 3.37 21.75 24.67 91.84 49.39 -64.85 -41.41 0.75 0.00 99.25 0.04 0.02 0.57 99.25 0.10 0.00 0.00 0.00 19 Y H H 37.60 15.37 16.80 32.71 91.99 49.50 -65.03 -41.52 0.46 0.00 99.54 0.04 0.02 0.31 99.56 0.07 0.00 0.00 0.00 20 H H H 75.70 8.90 19.69 29.29 91.57 51.96 -63.21 -41.61 0.20 0.00 99.80 0.02 0.01 0.12 99.80 0.05 0.00 0.00 0.00 21 L H H 86.19 2.50 22.53 23.77 91.47 50.11 -63.93 -42.01 0.20 0.00 99.80 0.02 0.01 0.13 99.79 0.05 0.00 0.00 0.00 22 I H H 47.64 10.34 19.68 30.97 91.87 49.08 -64.56 -42.50 0.23 0.00 99.77 0.02 0.01 0.15 99.76 0.05 0.00 0.00 0.00 23 R H H 57.17 16.32 17.49 33.37 91.88 51.13 -63.30 -41.66 0.41 0.00 99.59 0.06 0.03 0.25 99.61 0.06 0.00 0.00 0.00 24 R H H 126.94 3.27 22.79 25.77 91.48 50.10 -64.12 -41.12 0.48 0.00 99.52 0.06 0.03 0.30 99.55 0.06 0.00 0.00 0.00 25 S H H 52.28 3.15 22.29 24.76 91.42 49.96 -64.48 -41.08 0.51 0.00 99.49 0.07 0.03 0.31 99.51 0.08 0.00 0.00 0.00 26 S H H 11.74 16.44 16.01 33.30 91.70 50.94 -64.10 -41.37 0.62 0.00 99.38 0.09 0.04 0.38 99.36 0.12 0.00 0.00 0.00 27 K H H 83.32 11.03 19.08 30.24 91.50 51.99 -62.95 -41.06 0.50 0.00 99.50 0.06 0.03 0.34 99.43 0.15 0.00 0.00 0.00 28 Q H H 103.22 1.59 22.12 21.37 91.69 50.09 -64.28 -41.35 0.87 0.00 99.13 0.08 0.05 0.65 98.89 0.33 0.00 0.00 0.00 29 E H H 75.61 6.66 18.73 26.41 92.07 49.82 -65.34 -40.21 2.03 0.00 97.96 0.20 0.14 1.53 97.06 1.06 0.00 0.00 0.00 30 I H H 23.20 18.50 12.02 30.40 91.84 52.30 -65.44 -36.30 3.89 0.01 96.10 0.34 0.27 3.02 91.72 4.63 0.00 0.00 0.00 31 R H H 155.86 3.15 17.41 21.68 91.06 56.16 -68.00 -25.77 22.57 0.03 77.41 0.83 0.97 20.57 73.25 4.34 0.02 0.01 0.02 32 K C H 150.92 1.24 17.49 17.40 94.81 51.81 -85.79 -13.35 50.67 0.06 49.27 2.86 3.29 43.23 46.49 4.05 0.01 0.02 0.06 33 V C C 41.82 13.84 7.66 21.47 113.39 89.42 -92.67 122.68 95.80 0.36 3.84 70.91 21.58 2.81 3.72 0.48 0.00 0.09 0.41 34 T C C 110.80 1.65 14.52 16.64 98.67 -172.60 -89.07 -16.43 98.85 0.32 0.83 80.73 15.81 2.30 0.51 0.26 0.00 0.11 0.28 35 S C C 54.26 3.37 13.72 18.27 123.31 69.74 -100.03 153.53 97.35 1.22 1.44 59.81 35.69 1.63 0.99 0.35 0.00 0.25 1.28 36 L H H 106.89 4.88 11.85 18.61 92.39 -118.72 -59.82 -37.22 8.98 0.05 90.96 2.02 2.67 4.64 88.70 1.90 0.02 0.01 0.03 37 S H H 78.83 1.29 15.68 16.20 91.92 55.60 -64.19 -39.38 6.92 0.02 93.06 0.87 0.76 4.98 90.55 2.80 0.01 0.01 0.01 38 D H H 60.08 6.30 14.49 22.36 92.60 48.88 -67.73 -38.11 5.38 0.04 94.58 1.44 0.56 3.23 91.54 3.19 0.01 0.03 0.01 39 K H H 62.36 13.99 12.69 26.86 91.77 54.52 -62.17 -41.84 0.99 0.01 99.00 0.34 0.11 0.43 98.69 0.42 0.00 0.00 0.00 40 W H H 141.93 3.04 19.17 22.20 91.86 50.96 -64.81 -40.95 0.36 0.00 99.64 0.08 0.02 0.19 99.56 0.16 0.00 0.00 0.00 41 E H H 108.39 2.36 20.86 22.29 91.92 50.13 -64.81 -41.30 0.35 0.00 99.65 0.05 0.02 0.22 99.55 0.16 0.00 0.00 0.00 42 I H H 18.44 15.87 15.08 31.87 91.89 49.29 -64.47 -42.19 0.47 0.00 99.53 0.05 0.02 0.32 99.45 0.16 0.00 0.00 0.00 43 H H H 66.71 13.18 16.91 30.20 91.86 52.46 -62.58 -40.92 0.59 0.00 99.41 0.05 0.03 0.41 99.24 0.26 0.00 0.00 0.00 44 G H H 38.75 2.56 20.10 22.04 92.02 51.32 -63.81 -40.70 1.92 0.00 98.08 0.10 0.08 1.61 97.33 0.88 0.00 0.00 0.00 45 K H H 104.76 5.84 19.06 25.58 92.36 50.07 -67.75 -36.32 4.79 0.00 95.21 0.23 0.26 4.13 93.57 1.80 0.00 0.00 0.00 46 L H H 26.74 19.66 12.56 31.51 92.91 53.82 -71.56 -27.84 15.39 0.05 84.56 1.38 1.60 12.20 82.74 1.99 0.03 0.02 0.04 47 Q C H 119.01 4.59 18.19 23.72 94.88 59.79 -80.44 -12.02 51.78 0.68 47.54 11.20 10.63 30.60 44.64 2.16 0.07 0.20 0.51 48 S C S 66.23 4.91 16.25 22.40 116.64 89.81 -91.79 135.66 99.16 0.36 0.47 30.39 67.83 0.95 0.38 0.09 0.00 0.09 0.29 49 P C C 61.79 11.04 12.19 24.08 117.32 -110.33 -66.75 151.39 99.68 0.20 0.12 92.90 6.46 0.34 0.04 0.05 0.00 0.07 0.14 50 P C C 64.97 8.36 13.53 23.30 112.83 -102.44 -65.38 149.50 97.20 0.79 2.01 93.44 2.25 1.71 0.64 1.02 0.00 0.27 0.68 51 R C T 157.57 4.65 13.49 19.88 100.40 -115.00 -71.16 -21.28 79.65 1.17 19.18 25.19 20.22 34.27 2.85 16.07 0.00 0.48 0.92 52 N C T 115.04 3.33 13.84 18.51 102.06 36.38 -89.83 40.09 79.14 1.32 19.53 21.44 20.16 37.82 2.92 16.19 0.01 0.59 0.86 53 S C C 57.97 8.50 11.86 21.52 104.00 125.55 -89.44 11.90 79.67 1.76 18.57 44.74 21.07 13.09 3.82 15.15 0.00 0.69 1.44 54 A C C 45.49 9.15 12.32 22.84 116.30 106.76 -83.36 145.20 86.73 1.06 12.22 54.15 29.25 3.61 8.81 2.89 0.00 0.29 1.00 55 P C C 81.06 5.85 15.83 22.76 99.86 -98.13 -66.69 -21.56 62.19 0.86 36.95 27.04 13.07 22.76 22.15 13.99 0.02 0.38 0.60 56 A C C 46.07 11.59 13.77 25.77 97.10 57.50 -76.04 -17.59 54.49 2.86 42.66 27.62 9.02 18.27 25.04 17.01 0.06 1.42 1.56 57 R H H 109.31 10.75 16.30 27.19 97.14 76.75 -74.37 -21.25 46.40 4.95 48.65 27.24 9.70 10.06 27.91 20.30 0.05 2.77 1.97 58 L H H 74.59 11.58 16.63 28.24 97.84 66.80 -80.02 -15.59 42.60 6.33 51.06 24.25 8.54 10.67 25.73 24.69 0.07 3.91 2.14 59 H C C 83.16 11.43 18.36 29.84 105.76 63.50 -89.54 29.71 52.27 6.57 41.16 26.76 12.23 14.50 18.77 21.39 0.11 4.15 2.10 60 R C C 91.32 13.22 18.86 31.61 104.94 94.57 -96.78 27.84 64.87 9.13 25.99 35.91 14.37 15.83 10.29 14.91 0.08 6.42 2.18 61 R E B 97.68 9.60 21.28 31.23 124.17 114.61 -105.50 145.12 26.33 72.17 1.50 18.92 2.38 0.27 1.37 0.15 0.01 9.77 67.13 62 C C C 9.34 20.16 13.56 34.60 110.52 -110.60 -69.52 133.33 92.41 7.44 0.15 92.55 0.83 0.15 0.10 0.04 0.00 2.85 3.48 63 F C T 96.61 9.48 19.26 29.62 92.98 -144.85 -67.82 -27.38 99.69 0.11 0.20 0.42 4.15 95.21 0.04 0.09 0.00 0.05 0.04 64 L C T 77.36 10.16 17.59 28.02 99.32 43.65 -82.41 -41.40 99.80 0.04 0.16 0.06 1.86 97.98 0.01 0.07 0.00 0.02 0.01 65 T C T 64.45 6.15 16.43 23.82 102.15 19.98 -107.41 -15.36 99.81 0.04 0.15 0.19 2.41 97.29 0.01 0.07 0.00 0.02 0.01 66 G C C 41.37 7.24 14.72 23.35 95.40 -121.77 80.46 7.20 99.48 0.42 0.09 72.55 22.10 4.82 0.02 0.08 0.00 0.17 0.27 67 R C C 110.37 5.78 16.85 24.22 118.62 135.51 -82.41 143.18 96.02 3.94 0.04 72.83 23.55 0.21 0.01 0.03 0.00 2.24 1.13 68 P E B 70.66 8.34 18.31 27.32 113.57 -102.31 -65.72 146.57 15.37 84.32 0.31 10.98 1.39 0.17 0.24 0.08 0.00 14.29 72.84 69 R C C 77.45 16.10 15.59 30.83 113.11 -125.53 -87.61 130.08 82.65 13.13 4.21 70.11 8.90 3.11 0.99 3.48 0.00 8.40 5.00 70 A C C 37.34 12.83 17.53 30.52 107.03 -154.99 -87.97 72.44 80.41 6.47 13.12 43.26 24.31 13.15 2.21 10.98 0.00 4.07 2.01 71 N C C 72.73 9.19 19.55 29.07 108.56 40.72 -94.90 96.36 75.93 11.33 12.74 38.49 22.62 16.09 2.51 9.80 0.03 7.03 3.43 72 I C C 36.03 17.73 12.50 29.67 103.85 111.09 -94.75 45.94 54.67 29.66 15.67 36.30 11.67 5.60 7.72 7.99 0.18 14.28 16.26 73 R H G 147.28 5.05 16.46 23.05 95.89 102.80 -69.03 -32.46 28.38 1.90 69.72 7.65 4.61 16.84 7.03 62.06 0.03 1.43 0.34 74 D H G 99.49 4.29 17.42 22.44 95.25 48.48 -74.84 -17.12 27.80 1.46 70.73 3.79 4.11 19.69 7.48 63.44 0.12 0.95 0.41 75 F H G 62.31 15.09 14.62 29.32 98.71 45.29 -93.81 -1.87 30.72 1.10 68.17 4.23 5.86 20.81 7.44 60.53 0.05 0.61 0.47 76 G C T 38.99 7.03 21.15 28.64 97.27 -113.69 78.77 9.95 93.41 2.09 4.50 18.59 21.20 53.91 1.51 2.75 0.00 1.22 0.81 77 L C C 23.29 19.46 15.76 35.02 126.07 110.41 -112.93 147.02 70.24 23.45 6.30 41.32 22.80 6.13 3.75 2.61 0.08 10.83 12.48 78 S C C 26.95 10.58 22.26 33.65 121.15 -120.54 -80.84 158.47 82.37 10.78 6.86 71.46 6.61 3.32 5.91 1.51 0.00 6.43 4.75 79 G H H 15.38 18.72 17.20 35.36 92.91 -116.16 -61.18 -37.98 15.23 0.18 84.59 4.76 5.09 5.88 83.35 0.77 0.02 0.06 0.08 80 H H H 100.61 6.01 23.97 30.32 92.22 54.54 -64.74 -40.83 3.48 0.04 96.48 0.61 0.51 2.29 96.15 0.40 0.01 0.01 0.01 81 I H H 38.79 12.56 21.83 34.79 92.10 49.42 -65.11 -42.22 1.18 0.03 98.80 0.31 0.12 0.66 98.56 0.32 0.00 0.02 0.00 82 L H H 5.22 24.66 17.97 42.67 91.33 50.02 -63.43 -43.40 0.34 0.01 99.65 0.09 0.03 0.16 99.60 0.11 0.00 0.00 0.00 83 R H H 82.74 13.61 21.48 34.42 91.58 51.18 -62.56 -42.14 0.26 0.00 99.74 0.05 0.02 0.13 99.74 0.07 0.00 0.00 0.00 84 E H H 88.00 5.10 23.43 28.57 91.74 49.81 -64.81 -41.70 0.32 0.00 99.68 0.04 0.02 0.19 99.67 0.08 0.00 0.00 0.00 85 M H H 28.44 14.61 19.00 34.22 91.96 49.35 -65.23 -42.36 0.55 0.01 99.44 0.07 0.04 0.35 99.36 0.17 0.00 0.00 0.00 86 V H H 17.41 19.46 15.84 35.09 92.48 48.85 -64.96 -41.97 1.28 0.01 98.70 0.15 0.09 0.93 98.41 0.39 0.01 0.01 0.00 87 H H H 102.58 7.32 18.90 26.82 92.77 47.27 -69.04 -34.36 4.00 0.02 95.98 0.17 0.19 3.64 95.61 0.35 0.01 0.01 0.00 88 T H H 77.94 4.43 18.45 23.17 96.55 44.38 -87.91 -19.60 37.95 0.06 61.99 0.35 1.36 36.59 60.91 0.70 0.04 0.02 0.05 89 C C T 59.47 11.69 15.89 27.59 100.76 13.49 -87.89 14.58 78.32 0.17 21.52 1.49 5.96 68.08 23.50 0.75 0.01 0.05 0.15 90 L C S 74.72 10.34 17.68 28.34 97.33 125.99 -70.29 -9.25 94.53 1.83 3.64 29.57 43.37 21.51 2.57 0.91 0.00 0.57 1.51 91 L C S 29.70 19.20 12.67 31.23 112.88 66.48 -103.45 105.62 97.36 1.51 1.13 44.94 49.17 3.18 0.40 0.64 0.00 0.53 1.14 92 P C T 83.08 5.94 18.03 24.95 109.94 -126.19 -64.83 136.31 95.52 0.62 3.86 12.98 11.99 70.38 0.75 3.18 0.00 0.36 0.36 93 G C T 51.31 4.10 17.93 22.62 96.78 18.68 84.44 -2.08 94.64 1.37 3.99 14.71 11.49 68.41 0.73 3.30 0.00 0.91 0.43 94 A C C 25.67 18.57 10.12 27.86 115.81 125.81 -81.06 139.51 89.79 4.91 5.30 71.63 12.86 4.96 1.67 3.65 0.00 2.68 2.54 95 T C C 78.66 5.28 18.13 24.49 123.97 -169.60 -115.78 145.90 81.93 11.68 6.39 66.74 9.33 5.01 2.61 3.85 0.00 7.18 5.28 96 R C C 121.93 10.83 12.90 24.14 109.65 -124.35 -82.45 126.76 76.51 8.45 15.04 51.63 13.97 10.92 3.25 12.14 0.00 5.90 2.18 97 S C C 66.67 6.60 11.66 19.57 111.64 -163.51 -91.93 131.59 82.01 3.31 14.67 44.21 17.30 20.47 1.93 13.07 0.00 2.13 0.88 98 S C C 83.68 3.20 11.38 16.06 105.06 -134.78 -91.06 23.12 87.22 2.03 10.75 68.50 3.77 15.89 1.83 8.02 0.00 1.31 0.67 99 W C C 142.51 8.15 11.26 20.36 104.37 112.63 -87.55 16.72 99.84 0.11 0.05 99.67 0.14 0.08 0.02 0.01 0.00 0.06 0.02