# 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 118.91 5.16 12.84 19.55 117.81 -143.37 -91.49 134.62 99.97 0.03 0.00 99.90 0.08 0.01 0.00 0.00 0.00 0.01 0.00 1 P C C 70.55 8.54 10.14 20.01 114.12 -111.10 -70.39 146.12 98.32 1.60 0.08 97.74 0.34 0.46 0.01 0.04 0.00 1.24 0.17 2 V C C 103.59 3.49 12.97 18.15 120.03 -151.55 -112.72 134.94 54.27 45.45 0.27 48.68 3.94 0.67 0.09 0.21 0.00 41.34 5.05 3 I E E 70.21 12.03 9.79 22.55 120.38 -160.08 -113.62 130.40 44.55 55.36 0.09 42.87 1.26 0.12 0.03 0.05 0.00 54.19 1.48 4 K E E 139.81 2.39 17.14 20.17 117.18 -153.76 -103.67 130.31 48.13 51.74 0.13 46.99 0.96 0.14 0.05 0.07 0.00 50.40 1.39 5 V C C 57.43 13.57 7.99 21.48 118.98 -149.06 -97.86 135.72 84.02 15.77 0.21 82.64 1.59 0.22 0.07 0.11 0.00 14.13 1.24 6 R C C 139.75 2.90 12.54 16.62 119.44 -131.99 -88.63 152.57 95.21 4.41 0.38 92.14 2.75 0.64 0.11 0.22 0.00 2.74 1.40 7 E C T 159.53 1.38 11.06 13.16 102.71 -94.02 -62.11 128.43 99.24 0.40 0.37 1.20 8.22 89.92 0.03 0.29 0.00 0.26 0.07 8 N C T 141.74 0.61 12.50 11.95 96.63 18.17 44.73 15.18 99.49 0.20 0.31 2.00 7.76 89.76 0.02 0.28 0.00 0.15 0.03 9 E C S 65.21 9.18 7.48 18.05 118.76 129.06 -88.32 142.06 98.31 1.60 0.09 34.37 64.03 0.23 0.03 0.04 0.00 0.56 0.75 10 P C C 77.44 2.26 15.83 17.92 113.52 -104.36 -65.68 147.12 97.40 2.35 0.25 97.04 0.64 0.12 0.17 0.03 0.00 0.64 1.36 11 F H H 108.01 9.62 10.67 21.24 92.54 -117.57 -59.59 -38.22 2.44 0.01 97.56 0.65 0.34 1.19 97.46 0.35 0.00 0.00 0.00 12 D H H 100.50 2.10 16.03 18.19 91.90 54.84 -64.60 -38.62 0.94 0.00 99.05 0.15 0.07 0.56 98.95 0.27 0.00 0.00 0.00 13 V H H 72.93 2.57 17.23 19.70 91.93 49.11 -65.80 -41.20 0.21 0.00 99.79 0.04 0.01 0.11 99.67 0.17 0.00 0.00 0.00 14 A H H 17.40 11.47 13.33 26.78 91.69 51.24 -63.23 -42.58 0.10 0.00 99.90 0.01 0.00 0.05 99.88 0.05 0.00 0.00 0.00 15 L H H 61.58 8.82 16.24 26.06 91.66 50.16 -63.65 -41.41 0.08 0.00 99.92 0.01 0.00 0.05 99.93 0.02 0.00 0.00 0.00 16 R H H 136.06 1.88 19.63 20.40 91.67 50.50 -64.41 -41.68 0.10 0.00 99.90 0.01 0.00 0.06 99.92 0.01 0.00 0.00 0.00 17 R H H 113.79 4.05 18.87 23.33 91.68 49.22 -64.55 -41.63 0.12 0.00 99.88 0.01 0.00 0.08 99.90 0.01 0.00 0.00 0.00 18 F H H 52.68 13.14 15.50 29.37 92.02 49.57 -64.26 -41.89 0.11 0.00 99.89 0.01 0.00 0.07 99.91 0.01 0.00 0.00 0.00 19 K H H 101.48 6.51 18.13 25.34 91.54 50.73 -62.89 -41.39 0.14 0.00 99.86 0.01 0.00 0.08 99.89 0.01 0.00 0.00 0.00 20 R H H 134.88 1.66 20.35 20.32 92.05 49.80 -64.75 -41.69 0.24 0.00 99.76 0.02 0.01 0.14 99.80 0.02 0.00 0.00 0.00 21 S H H 38.07 6.00 17.07 24.54 91.88 49.80 -64.43 -41.53 0.51 0.00 99.48 0.05 0.03 0.31 99.56 0.04 0.00 0.00 0.00 22 C H H 26.21 12.07 12.78 26.25 92.43 49.28 -64.85 -41.52 1.21 0.00 98.78 0.23 0.13 0.69 98.82 0.13 0.00 0.00 0.00 23 E H H 117.98 3.22 15.75 19.95 91.95 50.47 -64.22 -40.72 1.61 0.00 98.39 0.21 0.11 1.09 98.31 0.27 0.00 0.00 0.00 24 K H H 157.27 0.94 16.33 15.97 91.62 50.98 -66.32 -32.89 5.88 0.00 94.11 0.16 0.22 5.38 93.93 0.31 0.00 0.00 0.00 25 A C T 56.70 5.83 12.48 19.93 92.99 51.46 -83.71 -8.73 65.91 0.02 34.07 0.39 1.80 62.34 34.85 0.59 0.00 0.00 0.02 26 G C T 43.97 3.67 16.39 20.97 96.16 -110.61 79.87 12.85 98.29 0.02 1.69 3.59 4.01 90.62 1.62 0.14 0.00 0.01 0.01 27 V H H 45.74 9.06 13.56 24.50 94.71 123.98 -70.81 -36.03 7.59 0.04 92.37 5.24 0.94 1.34 92.04 0.42 0.00 0.01 0.02 28 L H H 65.31 8.82 14.84 24.79 92.69 56.27 -63.85 -41.76 1.31 0.01 98.68 0.35 0.15 0.67 98.32 0.51 0.00 0.00 0.00 29 A H H 54.62 2.79 17.15 20.19 92.03 51.16 -64.22 -40.39 0.54 0.01 99.46 0.14 0.05 0.27 99.05 0.49 0.00 0.00 0.00 30 E H H 94.76 3.21 16.62 20.24 92.27 50.32 -65.40 -40.63 0.47 0.00 99.53 0.09 0.04 0.25 99.19 0.42 0.00 0.00 0.00 31 V H H 50.71 7.19 13.33 22.36 92.40 50.81 -64.81 -41.62 0.92 0.01 99.07 0.16 0.08 0.55 98.81 0.39 0.00 0.00 0.00 32 R H H 126.06 3.34 14.17 18.54 92.32 51.39 -65.22 -39.42 3.02 0.01 96.97 0.51 0.26 2.03 96.47 0.72 0.00 0.01 0.01 33 R H H 145.09 1.96 13.55 15.90 92.93 52.15 -66.67 -37.81 8.12 0.03 91.85 1.22 0.70 5.84 90.41 1.80 0.01 0.01 0.01 34 R H H 140.84 3.14 11.88 16.13 94.43 53.62 -69.17 -33.90 12.01 0.06 87.93 1.83 1.27 8.66 84.07 4.08 0.03 0.03 0.03 35 E H H 132.69 2.07 12.12 14.88 96.84 45.27 -75.44 -30.32 25.14 0.09 74.77 2.05 2.28 20.35 70.39 4.78 0.05 0.04 0.06 36 F H H 133.03 2.86 11.18 15.15 103.56 34.81 -101.17 -12.31 47.78 0.44 51.78 7.08 7.76 33.27 46.90 4.44 0.09 0.18 0.29 37 Y C C 135.32 4.78 9.11 15.66 110.65 63.73 -97.53 96.14 76.59 3.95 19.46 47.46 13.95 14.52 15.51 4.46 0.02 1.78 2.29 38 E C C 119.02 3.66 10.79 16.21 114.27 101.19 -89.39 136.48 85.22 2.10 12.68 60.95 16.98 6.35 11.19 2.39 0.00 0.94 1.19 39 K C C 134.66 3.15 11.24 16.08 114.77 -111.47 -79.52 138.63 84.63 0.55 14.82 65.74 13.38 4.13 14.56 1.69 0.00 0.21 0.28 40 P C C 79.58 4.97 10.27 17.03 105.87 -107.58 -67.21 141.47 66.82 0.46 32.73 48.50 6.43 9.83 31.70 3.13 0.00 0.20 0.22 41 T C H 81.90 3.31 11.12 15.64 103.28 -131.15 -78.57 -24.81 56.90 0.57 42.54 41.06 6.35 8.13 41.10 2.85 0.00 0.23 0.27 42 T H H 78.66 2.79 11.65 15.47 97.45 66.19 -69.98 -39.84 21.38 0.26 78.35 14.13 4.46 3.48 76.30 1.44 0.00 0.10 0.10 43 E H H 118.05 2.12 12.41 15.17 93.70 54.38 -66.13 -40.24 5.41 0.06 94.53 2.85 0.95 1.72 93.66 0.77 0.00 0.03 0.02 44 R H H 143.28 1.79 13.16 15.27 92.92 50.92 -65.49 -39.93 3.16 0.04 96.81 1.59 0.47 1.16 96.14 0.61 0.00 0.02 0.01 45 K H H 119.61 2.14 13.76 16.36 92.49 50.62 -65.04 -40.62 1.74 0.02 98.25 0.81 0.23 0.67 97.92 0.35 0.00 0.01 0.00 46 R H H 140.57 1.87 14.62 16.63 92.04 50.22 -64.84 -40.63 1.06 0.01 98.93 0.42 0.13 0.45 98.81 0.19 0.00 0.00 0.00 47 A H H 60.14 2.21 15.10 17.50 92.03 50.22 -64.22 -41.29 0.90 0.00 99.10 0.28 0.09 0.41 99.06 0.15 0.00 0.00 0.00 48 K H H 120.25 1.93 16.08 17.74 92.06 49.52 -64.93 -40.65 0.94 0.00 99.06 0.25 0.09 0.46 99.06 0.13 0.00 0.00 0.00 49 A H H 52.48 2.68 15.32 18.57 91.83 50.47 -64.09 -41.68 0.93 0.00 99.07 0.21 0.08 0.47 99.11 0.11 0.00 0.00 0.00 50 S H H 54.29 2.34 16.02 18.44 91.85 50.57 -63.99 -41.10 1.02 0.00 98.98 0.24 0.09 0.50 99.06 0.11 0.00 0.00 0.00 51 A H H 52.60 2.54 15.47 18.47 91.74 50.87 -63.94 -41.23 0.96 0.00 99.04 0.22 0.08 0.49 99.11 0.10 0.00 0.00 0.00 52 V H H 82.71 2.21 15.56 17.79 91.88 49.95 -64.33 -41.52 0.71 0.00 99.29 0.17 0.06 0.34 99.34 0.09 0.00 0.00 0.00 53 K H H 124.02 1.72 15.87 17.17 91.88 49.98 -64.19 -41.01 0.60 0.00 99.39 0.14 0.05 0.29 99.43 0.09 0.00 0.00 0.00 54 R H H 138.85 1.66 15.84 17.01 91.95 49.85 -64.72 -41.13 0.71 0.00 99.29 0.14 0.05 0.38 99.31 0.11 0.00 0.00 0.00 55 H H H 110.67 1.94 15.62 17.36 91.88 49.84 -64.77 -40.96 0.79 0.00 99.20 0.15 0.07 0.45 99.21 0.13 0.00 0.00 0.00 56 A H H 55.70 2.40 15.16 17.92 91.60 50.66 -63.70 -41.50 0.94 0.00 99.06 0.19 0.08 0.52 99.06 0.14 0.00 0.00 0.00 57 K H H 114.81 1.89 15.75 17.33 91.87 50.03 -64.78 -40.75 1.12 0.00 98.88 0.23 0.10 0.63 98.89 0.15 0.00 0.00 0.00 58 N H H 85.09 2.07 15.36 17.40 91.86 50.37 -64.56 -41.04 1.42 0.00 98.58 0.30 0.13 0.79 98.59 0.18 0.00 0.00 0.00 59 T H H 73.30 2.07 15.18 17.22 91.90 50.05 -64.35 -41.32 1.51 0.00 98.49 0.37 0.15 0.80 98.48 0.20 0.00 0.00 0.00 60 R H H 137.78 1.86 15.34 17.04 91.90 50.31 -64.49 -40.73 0.97 0.00 99.02 0.23 0.10 0.50 99.00 0.16 0.00 0.00 0.00 61 R H H 134.89 1.93 15.09 16.99 91.86 49.84 -65.17 -40.53 0.73 0.00 99.27 0.16 0.07 0.39 99.25 0.14 0.00 0.00 0.00 62 N H H 90.83 1.92 15.54 17.23 91.91 50.35 -64.57 -40.57 0.80 0.00 99.20 0.16 0.07 0.44 99.17 0.16 0.00 0.00 0.00 63 W H H 144.54 1.95 15.46 17.19 92.14 49.85 -65.05 -40.70 0.73 0.00 99.27 0.14 0.06 0.40 99.24 0.15 0.00 0.00 0.00 64 L H H 86.09 2.70 15.02 18.24 92.14 50.84 -64.53 -41.28 0.66 0.00 99.34 0.14 0.06 0.34 99.33 0.14 0.00 0.00 0.00 65 A H H 57.53 2.63 14.81 18.05 91.86 50.67 -64.28 -41.37 0.83 0.00 99.16 0.17 0.07 0.45 99.14 0.17 0.00 0.00 0.00 66 K H H 125.78 1.68 15.64 16.89 92.38 49.77 -65.42 -40.57 1.30 0.00 98.69 0.26 0.12 0.74 98.61 0.26 0.00 0.00 0.00 67 T H H 73.02 2.44 15.05 17.75 92.67 48.81 -65.67 -41.20 1.90 0.01 98.09 0.47 0.20 1.01 97.91 0.39 0.00 0.01 0.00 68 H H H 109.24 2.48 14.57 17.52 92.47 49.90 -65.14 -40.69 3.07 0.02 96.90 0.77 0.34 1.72 96.42 0.72 0.00 0.01 0.01 69 A H H 61.07 2.53 13.90 17.15 92.30 51.40 -65.49 -38.79 5.45 0.04 94.51 1.24 0.59 3.34 93.11 1.67 0.01 0.02 0.01 70 A H H 65.14 2.33 13.32 16.30 92.93 53.14 -67.21 -34.99 12.19 0.08 87.73 2.25 1.29 8.27 84.90 3.19 0.02 0.04 0.04 71 L H H 104.78 2.50 12.38 15.68 95.12 52.93 -72.07 -28.62 24.82 0.31 74.87 5.81 3.02 15.87 71.46 3.49 0.04 0.16 0.14 72 V H H 99.59 2.64 11.33 15.04 99.71 55.72 -81.51 -22.71 39.85 1.36 58.79 16.62 8.39 16.53 54.06 3.06 0.08 0.61 0.65 73 C C C 87.73 2.74 10.09 14.16 105.87 66.86 -88.73 52.05 65.67 1.91 32.42 40.51 9.85 14.30 30.55 3.03 0.01 0.85 0.90 74 T C C 99.95 2.43 10.13 13.89 105.03 93.26 -89.81 12.30 74.53 1.24 24.23 31.81 18.06 24.74 20.72 3.50 0.01 0.53 0.62 75 N C C 117.70 2.23 10.85 14.27 105.40 62.56 -90.86 36.00 77.97 0.85 21.18 35.33 22.11 20.61 17.90 3.19 0.01 0.32 0.52 76 S C C 58.08 4.60 9.98 16.32 113.83 124.19 -84.43 138.86 63.01 0.55 36.44 42.42 14.35 5.67 34.16 2.94 0.00 0.20 0.27 77 P H H 90.46 3.42 11.51 16.34 98.62 -113.56 -65.51 -30.17 35.50 0.49 64.00 23.06 5.31 7.72 57.96 5.50 0.00 0.25 0.18 78 R H H 148.31 2.81 11.95 15.93 98.00 60.26 -70.81 -32.95 22.33 0.53 77.15 13.77 3.47 6.05 67.93 8.29 0.01 0.32 0.16 79 A H H 59.80 4.01 11.49 17.03 96.45 56.80 -70.27 -36.68 17.48 0.60 81.92 10.71 2.70 4.98 71.20 9.84 0.01 0.41 0.15 80 L H H 102.68 3.16 11.74 16.12 96.50 53.56 -72.13 -33.35 19.05 0.87 80.08 10.92 3.18 6.15 69.65 9.25 0.02 0.61 0.22 81 L H H 103.58 3.03 11.22 15.49 98.46 55.60 -74.14 -29.46 24.53 1.09 74.38 14.16 4.65 7.50 65.67 6.97 0.03 0.67 0.34 82 S H H 69.02 3.15 10.53 15.05 100.78 62.10 -75.85 -23.83 34.98 1.12 63.90 20.13 6.32 10.01 57.47 5.04 0.02 0.61 0.40 83 D H H 102.25 2.52 9.61 13.47 100.24 64.38 -81.00 -9.97 42.40 1.18 56.42 24.28 6.98 12.45 49.71 5.46 0.02 0.62 0.46 84 Q H H 132.81 1.94 8.85 12.08 100.48 74.59 -80.51 -5.66 48.01 1.42 50.56 25.49 9.31 14.59 43.00 6.26 0.03 0.75 0.57 85 T C C 101.47 2.02 7.97 11.44 103.96 78.13 -86.12 26.85 58.54 2.58 38.89 32.89 9.72 16.67 32.45 5.85 0.03 1.46 0.94 86 E C C 145.97 1.61 8.04 11.02 107.18 108.05 -84.57 96.65 75.55 2.26 22.18 60.53 1.80 12.92 19.39 3.05 0.00 1.29 1.02 87 L C C 118.40 3.39 9.55 14.68 105.64 -143.71 -84.53 45.63 99.94 0.04 0.02 99.87 0.06 0.04 0.01 0.00 0.00 0.02 0.00