# 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 S C C 77.11 3.83 12.22 17.59 115.32 -161.91 -97.20 139.64 99.92 0.06 0.03 99.67 0.19 0.09 0.01 0.00 0.00 0.02 0.02 1 S C C 81.00 3.72 9.15 14.66 110.07 -124.94 -89.29 114.51 96.98 0.67 2.35 87.45 2.51 7.44 0.94 0.94 0.00 0.32 0.41 2 D C C 110.08 2.31 9.97 13.79 109.40 101.05 -88.99 110.15 95.80 0.88 3.33 65.18 23.63 7.09 1.64 1.48 0.00 0.34 0.66 3 T C C 84.43 4.43 9.31 15.54 114.15 -136.84 -88.39 137.98 84.08 0.73 15.19 59.10 15.84 9.33 9.49 5.36 0.00 0.29 0.58 4 P C C 87.60 5.43 9.75 16.77 103.48 -113.77 -71.20 27.25 69.82 0.89 29.29 44.42 9.15 16.61 15.12 13.67 0.00 0.42 0.61 5 E C C 141.33 2.42 11.54 15.21 103.24 74.38 -79.24 5.24 58.39 1.15 40.46 24.22 12.12 22.91 20.67 18.71 0.03 0.51 0.84 6 G C C 49.74 3.68 11.23 16.24 102.36 46.74 -71.81 1.75 61.41 1.44 37.14 29.84 13.70 18.72 18.92 17.20 0.02 0.63 0.98 7 V C C 91.50 5.85 9.69 16.96 106.59 92.87 -87.07 71.60 67.23 2.64 30.14 38.71 14.60 14.65 18.64 10.57 0.03 1.16 1.64 8 R C C 158.67 3.27 11.35 16.07 107.94 82.60 -88.12 98.18 78.24 3.06 18.70 46.07 16.61 15.84 11.33 6.93 0.01 1.35 1.86 9 S C C 80.54 3.41 10.68 15.67 108.57 67.42 -86.28 104.81 84.54 2.37 13.09 37.83 19.27 28.41 5.87 6.28 0.01 1.11 1.23 10 G C C 55.92 2.75 11.36 15.41 105.03 36.51 -75.51 19.28 86.48 2.26 11.26 38.49 22.82 26.02 4.72 5.71 0.00 1.00 1.23 11 A C C 74.95 4.07 10.25 15.98 107.33 118.35 -88.24 51.30 80.65 2.58 16.77 36.71 25.64 19.15 9.95 5.94 0.02 1.10 1.49 12 G C C 42.47 4.48 11.86 17.81 115.02 -109.48 46.81 -138.03 74.96 2.82 22.22 39.61 20.28 15.87 15.76 5.80 0.02 1.28 1.38 13 A C H 64.65 3.69 12.43 17.23 112.52 -66.30 -80.67 153.30 49.48 4.73 45.79 31.38 11.29 8.74 35.62 8.58 0.06 2.58 1.75 14 V H H 93.94 4.86 10.92 17.27 95.91 -101.24 -67.58 -34.67 30.50 5.15 64.34 14.78 7.52 10.44 46.56 15.64 0.24 3.43 1.38 15 R H H 152.05 2.89 12.28 16.30 94.41 57.10 -68.44 -32.49 30.37 3.54 66.09 13.11 6.58 11.69 47.60 17.37 0.17 2.60 0.88 16 D H H 106.60 2.13 12.70 15.49 97.30 52.49 -81.49 -16.97 37.98 2.38 59.64 15.96 8.02 15.00 43.32 15.26 0.15 1.40 0.88 17 A C T 66.12 4.44 9.96 16.00 99.75 74.19 -79.38 -10.57 65.91 1.30 32.78 17.35 16.08 33.16 24.89 7.11 0.06 0.61 0.74 18 G C T 53.07 2.39 12.79 15.90 102.35 -0.20 61.17 -4.41 85.65 1.27 13.08 28.98 20.35 37.12 8.48 3.82 0.00 0.58 0.66 19 G C C 36.59 3.95 12.19 17.54 120.36 -139.60 76.13 -171.84 73.12 1.39 25.50 37.70 24.69 10.90 21.19 4.14 0.02 0.50 0.85 20 A H H 82.51 1.81 12.50 14.77 93.93 -56.71 -65.02 -35.62 26.72 0.57 72.72 8.93 7.42 12.59 64.98 5.40 0.12 0.26 0.31 21 F H H 137.82 1.58 13.01 14.61 93.00 51.20 -66.79 -38.10 19.55 0.46 79.99 5.40 3.87 11.32 73.18 5.63 0.14 0.23 0.23 22 G H H 28.92 4.16 12.04 18.17 92.96 52.84 -64.21 -40.47 15.88 0.40 83.72 8.25 2.76 5.83 78.42 4.35 0.02 0.20 0.16 23 K H H 124.20 2.20 14.29 16.96 92.82 50.69 -65.92 -40.10 5.64 0.08 94.28 2.80 0.94 2.08 92.82 1.29 0.00 0.04 0.03 24 K H H 126.07 1.72 15.27 16.70 92.39 50.20 -65.71 -40.26 2.86 0.03 97.11 1.17 0.39 1.25 96.39 0.77 0.00 0.01 0.01 25 E H H 100.56 2.59 15.29 18.14 92.32 50.58 -65.05 -40.68 2.30 0.02 97.68 0.88 0.26 1.04 97.17 0.64 0.00 0.01 0.01 26 Q H H 95.48 2.63 15.65 18.64 92.34 50.56 -65.08 -40.64 2.14 0.01 97.85 0.69 0.23 1.03 97.58 0.46 0.00 0.00 0.00 27 A H H 51.08 2.67 15.14 18.50 91.98 50.90 -64.13 -41.51 2.04 0.01 97.95 0.61 0.19 0.97 97.87 0.35 0.00 0.00 0.00 28 D H H 81.57 2.25 16.09 18.17 92.02 49.93 -64.91 -41.09 1.91 0.01 98.09 0.54 0.17 0.93 97.97 0.38 0.00 0.00 0.00 29 E H H 97.59 2.67 15.46 18.43 91.97 50.50 -64.97 -40.93 2.18 0.01 97.81 0.50 0.18 1.21 97.67 0.44 0.00 0.00 0.00 30 E H H 102.88 2.20 15.49 17.77 91.86 50.29 -65.21 -40.12 2.17 0.00 97.83 0.48 0.17 1.21 97.74 0.39 0.00 0.00 0.00 31 R H H 134.98 1.84 15.65 17.18 91.95 50.91 -65.08 -41.14 1.39 0.00 98.61 0.25 0.11 0.80 98.55 0.29 0.00 0.00 0.00 32 Y H H 123.55 2.14 15.06 17.17 91.90 50.00 -64.68 -41.48 1.16 0.00 98.84 0.22 0.09 0.69 98.69 0.31 0.00 0.00 0.00 33 F H H 115.05 2.03 15.17 17.09 92.01 49.99 -64.89 -41.37 0.60 0.00 99.40 0.11 0.05 0.34 99.32 0.17 0.00 0.00 0.00 34 R H H 133.46 1.64 15.40 16.55 91.84 50.04 -64.82 -41.07 0.38 0.00 99.62 0.06 0.03 0.22 99.61 0.09 0.00 0.00 0.00 35 A H H 57.59 2.06 15.27 17.35 91.78 50.22 -64.23 -41.11 0.38 0.00 99.62 0.05 0.02 0.22 99.64 0.06 0.00 0.00 0.00 36 R H H 129.06 2.01 15.13 17.03 91.87 50.34 -64.93 -40.36 0.38 0.00 99.62 0.05 0.02 0.21 99.66 0.05 0.00 0.00 0.00 37 A H H 57.79 2.25 14.96 17.47 91.83 50.92 -64.31 -41.35 0.31 0.00 99.69 0.05 0.02 0.16 99.75 0.03 0.00 0.00 0.00 38 R H H 144.47 1.40 15.49 16.16 91.76 50.10 -64.99 -40.32 0.22 0.00 99.78 0.03 0.01 0.11 99.82 0.03 0.00 0.00 0.00 39 E H H 110.01 1.73 15.27 16.62 92.00 50.38 -65.05 -40.74 0.17 0.00 99.83 0.02 0.01 0.09 99.85 0.03 0.00 0.00 0.00 40 Q H H 104.67 1.82 15.23 16.77 91.86 50.13 -64.69 -41.30 0.18 0.00 99.82 0.02 0.01 0.10 99.84 0.03 0.00 0.00 0.00 41 L H H 92.67 1.82 15.20 16.73 91.83 49.98 -64.51 -41.00 0.19 0.00 99.81 0.02 0.01 0.11 99.83 0.03 0.00 0.00 0.00 42 A H H 54.38 2.03 15.23 17.32 91.40 50.87 -63.65 -41.30 0.26 0.00 99.74 0.03 0.01 0.16 99.76 0.04 0.00 0.00 0.00 43 A H H 55.74 2.19 15.13 17.46 91.63 50.96 -63.79 -40.82 0.58 0.00 99.42 0.05 0.02 0.39 99.46 0.08 0.00 0.00 0.00 44 L H H 93.52 1.87 14.84 16.52 91.78 50.46 -64.54 -40.58 0.80 0.00 99.20 0.12 0.04 0.47 99.20 0.16 0.00 0.00 0.00 45 K H H 120.82 1.58 14.97 16.12 91.86 50.76 -65.06 -40.40 1.06 0.00 98.94 0.19 0.07 0.62 98.90 0.23 0.00 0.00 0.00 46 K H H 122.97 1.45 15.31 16.01 91.77 50.42 -65.12 -40.21 1.62 0.00 98.38 0.29 0.12 0.96 98.34 0.28 0.00 0.00 0.00 47 H H H 111.84 1.75 14.88 16.31 91.84 50.21 -64.55 -40.87 1.81 0.00 98.19 0.40 0.15 0.98 98.18 0.28 0.00 0.00 0.00 48 H H H 110.50 1.93 14.69 16.49 91.86 50.05 -64.75 -40.69 1.48 0.00 98.51 0.40 0.13 0.73 98.48 0.25 0.00 0.00 0.00 49 E H H 112.27 1.60 15.20 16.31 91.69 50.44 -64.57 -40.76 0.97 0.00 99.03 0.20 0.08 0.51 99.03 0.18 0.00 0.00 0.00 50 N H H 92.56 1.59 15.27 16.28 91.80 49.89 -65.00 -40.30 1.28 0.00 98.71 0.23 0.10 0.73 98.73 0.21 0.00 0.00 0.00 51 E H H 104.83 2.04 15.09 16.98 91.93 50.80 -64.84 -41.03 1.60 0.00 98.40 0.28 0.13 0.94 98.34 0.31 0.00 0.00 0.00 52 I H H 93.10 1.94 15.02 16.82 92.08 49.69 -65.16 -41.36 2.07 0.00 97.92 0.38 0.16 1.23 97.73 0.50 0.00 0.00 0.00 53 S H H 60.50 1.77 15.41 16.79 91.62 50.67 -64.24 -40.96 2.82 0.00 97.18 0.47 0.19 1.76 97.12 0.45 0.00 0.00 0.00 54 H H H 106.84 1.93 15.17 16.88 91.92 50.04 -64.96 -41.06 1.77 0.00 98.23 0.32 0.14 1.02 98.23 0.28 0.00 0.00 0.00 55 H H H 108.49 2.02 14.82 16.76 92.15 50.40 -64.98 -41.04 1.07 0.00 98.93 0.25 0.09 0.54 98.93 0.18 0.00 0.00 0.00 56 V H H 85.24 1.77 15.19 16.63 91.91 49.98 -64.51 -41.06 0.55 0.00 99.45 0.12 0.05 0.28 99.45 0.11 0.00 0.00 0.00 57 K H H 117.52 1.56 15.60 16.46 91.81 49.79 -64.65 -41.11 0.39 0.00 99.61 0.07 0.03 0.21 99.63 0.07 0.00 0.00 0.00 58 E H H 102.41 2.06 15.22 17.20 91.74 50.27 -64.46 -41.19 0.47 0.00 99.53 0.06 0.03 0.27 99.56 0.07 0.00 0.00 0.00 59 I H H 92.21 1.96 14.95 16.79 91.89 49.71 -64.53 -41.39 0.57 0.00 99.43 0.09 0.03 0.31 99.49 0.08 0.00 0.00 0.00 60 E H H 107.30 1.59 15.55 16.50 91.52 50.26 -64.14 -41.09 0.55 0.00 99.45 0.09 0.03 0.28 99.53 0.06 0.00 0.00 0.00 61 R H H 131.40 1.74 15.31 16.65 91.63 49.97 -64.52 -41.09 0.61 0.00 99.39 0.09 0.03 0.35 99.46 0.07 0.00 0.00 0.00 62 L H H 90.22 2.15 14.70 16.94 91.50 49.97 -64.62 -40.57 0.50 0.00 99.50 0.08 0.03 0.27 99.54 0.08 0.00 0.00 0.00 63 Q H H 102.22 1.74 15.37 16.72 91.78 50.75 -64.48 -40.74 0.33 0.00 99.67 0.05 0.02 0.17 99.71 0.05 0.00 0.00 0.00 64 K H H 117.30 1.51 15.61 16.37 91.71 50.07 -64.93 -41.03 0.29 0.00 99.71 0.04 0.02 0.16 99.75 0.04 0.00 0.00 0.00 65 E H H 98.58 2.09 15.10 17.17 91.57 50.46 -64.06 -41.35 0.32 0.00 99.68 0.04 0.01 0.18 99.72 0.04 0.00 0.00 0.00 66 I H H 90.12 2.03 14.78 16.80 91.60 49.78 -64.24 -41.57 0.31 0.00 99.69 0.04 0.02 0.17 99.73 0.04 0.00 0.00 0.00 67 E H H 108.80 1.59 15.35 16.35 91.48 50.49 -64.23 -41.27 0.39 0.00 99.61 0.05 0.02 0.22 99.65 0.06 0.00 0.00 0.00 68 R H H 136.18 1.52 15.08 16.00 91.76 50.00 -64.55 -41.14 0.61 0.00 99.39 0.07 0.03 0.39 99.40 0.11 0.00 0.00 0.00 69 H H H 110.69 1.78 14.79 16.28 91.82 49.47 -64.98 -40.85 0.91 0.00 99.09 0.12 0.06 0.58 99.09 0.15 0.00 0.00 0.00 70 K H H 117.12 1.71 15.05 16.38 91.79 50.12 -64.69 -40.71 0.85 0.00 99.15 0.14 0.06 0.49 99.17 0.14 0.00 0.00 0.00 71 Q H H 97.69 1.68 14.87 16.17 91.69 50.46 -64.53 -41.16 0.96 0.00 99.04 0.16 0.07 0.56 98.99 0.22 0.00 0.00 0.00 72 S H H 58.52 1.92 14.40 16.35 91.83 50.69 -64.04 -41.26 1.41 0.00 98.59 0.24 0.10 0.84 98.48 0.33 0.00 0.00 0.00 73 I H H 95.26 1.74 13.64 15.34 92.14 49.86 -64.94 -40.76 1.66 0.00 98.34 0.35 0.16 0.93 98.07 0.49 0.00 0.00 0.00 74 K H H 122.68 1.39 13.47 14.52 92.03 50.87 -64.83 -40.36 3.07 0.01 96.92 0.63 0.29 1.84 96.42 0.81 0.00 0.00 0.00 75 K H H 128.25 1.29 12.69 13.71 92.65 51.01 -65.66 -39.13 8.62 0.02 91.36 1.42 0.78 5.94 90.46 1.38 0.01 0.01 0.01 76 L H H 105.98 1.42 11.45 13.00 93.32 51.65 -67.02 -37.89 14.97 0.07 84.96 4.66 2.24 8.03 83.03 1.96 0.01 0.02 0.04 77 K H H 136.37 1.37 10.99 12.63 94.89 52.92 -69.51 -33.06 29.42 0.21 70.37 13.02 4.95 11.44 68.08 2.29 0.01 0.07 0.13 78 N H H 104.84 1.85 9.55 12.37 97.64 54.55 -75.41 -25.25 46.13 0.28 53.60 24.57 6.14 15.35 50.10 3.55 0.00 0.10 0.18 79 D C H 107.72 1.67 8.65 11.42 98.48 61.02 -76.99 -18.33 51.66 0.36 47.99 30.08 6.77 15.29 40.82 6.66 0.00 0.14 0.24 80 D C H 115.54 1.35 8.04 10.40 99.85 64.39 -81.99 -4.04 59.57 0.39 40.04 29.63 8.15 22.66 32.13 6.99 0.01 0.15 0.29 81 D C C 115.37 1.47 7.56 10.29 103.71 73.26 -84.73 21.33 76.81 0.24 22.95 50.36 2.94 24.39 18.36 3.66 0.00 0.10 0.18 82 D C C 113.60 1.99 9.69 13.06 106.29 137.51 -84.66 83.72 99.92 0.01 0.07 99.63 0.18 0.14 0.04 0.01 0.00 0.00 0.00