# 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 104.10 5.61 12.70 19.41 106.97 101.67 -84.99 98.04 99.60 0.19 0.21 99.54 0.10 0.09 0.14 0.01 0.00 0.08 0.04 1 V C C 94.58 3.62 10.95 15.84 98.11 84.26 -74.75 -32.19 58.87 2.29 38.84 50.97 1.71 5.98 36.71 2.54 0.00 1.16 0.92 2 N H H 102.01 2.59 10.87 14.51 96.94 58.29 -71.10 -33.94 43.96 1.90 54.15 27.67 7.33 10.04 49.00 4.29 0.02 1.02 0.63 3 R H H 146.71 2.56 11.73 15.27 95.66 56.55 -69.16 -35.81 27.33 1.57 71.10 14.96 5.18 9.37 62.40 6.52 0.09 1.00 0.46 4 I H H 95.18 3.70 11.77 16.74 93.94 53.48 -67.68 -39.46 16.89 1.69 81.42 8.63 3.09 6.74 72.38 7.28 0.15 1.33 0.39 5 L H H 94.88 3.05 13.47 17.41 94.00 51.68 -67.45 -39.06 13.05 1.24 85.72 5.82 2.47 6.04 77.95 6.31 0.10 1.00 0.31 6 F H H 116.80 2.81 14.49 17.80 93.65 51.51 -66.62 -40.62 11.06 0.66 88.28 3.91 1.93 5.97 81.70 5.70 0.10 0.51 0.18 7 W H H 134.05 3.99 15.04 19.99 93.56 50.38 -67.07 -40.11 9.20 0.30 90.50 2.44 1.34 5.64 84.75 5.43 0.08 0.21 0.10 8 T H H 66.65 4.83 15.37 21.36 93.41 50.51 -66.59 -40.13 11.59 0.16 88.25 1.82 1.30 8.37 84.22 4.05 0.08 0.09 0.07 9 G H H 37.54 3.27 17.07 20.60 93.02 51.21 -65.48 -41.32 11.72 0.08 88.20 1.83 1.34 8.40 86.06 2.25 0.03 0.03 0.05 10 F H H 113.31 3.07 18.01 21.08 92.68 49.16 -65.98 -41.07 5.16 0.03 94.82 1.01 0.66 3.38 94.17 0.76 0.01 0.01 0.01 11 G H H 25.20 7.22 15.53 24.51 92.54 52.02 -64.30 -41.51 2.43 0.01 97.57 0.48 0.21 1.56 97.25 0.49 0.00 0.00 0.00 12 L H H 81.89 4.01 17.95 22.61 92.20 49.93 -64.64 -41.21 0.92 0.00 99.08 0.15 0.07 0.61 98.82 0.35 0.00 0.00 0.00 13 A H H 56.23 2.76 18.60 21.12 91.89 50.79 -64.07 -41.49 0.75 0.00 99.25 0.10 0.04 0.50 99.09 0.26 0.00 0.00 0.00 14 V H H 64.64 4.90 16.91 22.95 91.96 49.69 -64.91 -41.92 0.68 0.00 99.32 0.10 0.05 0.42 99.30 0.13 0.00 0.00 0.00 15 R H H 104.98 6.86 16.53 24.56 91.89 51.11 -64.24 -41.05 0.52 0.00 99.47 0.08 0.02 0.33 99.45 0.12 0.00 0.00 0.00 16 F H H 116.05 2.84 17.56 20.60 91.96 50.34 -64.12 -41.63 0.39 0.00 99.61 0.04 0.02 0.27 99.54 0.13 0.00 0.00 0.00 17 W H H 145.07 2.47 17.44 19.62 92.30 49.82 -65.32 -40.79 0.50 0.00 99.50 0.06 0.03 0.33 99.38 0.19 0.00 0.00 0.00 18 Q H H 75.02 6.09 14.66 22.25 92.42 50.48 -65.45 -40.34 1.30 0.00 98.69 0.13 0.08 0.96 98.34 0.48 0.00 0.00 0.00 19 L H H 76.60 4.86 14.20 20.55 93.02 50.09 -66.02 -38.53 3.98 0.01 96.01 0.44 0.32 3.03 94.71 1.47 0.01 0.00 0.01 20 G H H 39.85 3.10 14.11 18.23 93.58 54.77 -65.48 -38.08 13.78 0.06 86.16 1.62 1.03 10.81 83.55 2.90 0.03 0.02 0.03 21 I H H 107.44 3.18 13.03 17.08 95.46 50.02 -73.00 -31.54 27.00 0.37 72.63 4.61 3.09 19.63 66.67 5.52 0.10 0.18 0.21 22 E C H 110.94 4.57 11.70 17.80 98.57 60.39 -79.70 -7.78 51.24 0.93 47.83 12.19 8.92 31.22 41.16 5.44 0.09 0.40 0.58 23 M C T 132.09 3.04 12.61 17.05 101.67 -118.74 -68.51 51.60 77.77 0.54 21.69 28.74 9.82 40.09 15.82 4.93 0.00 0.22 0.37 24 R C C 116.30 6.40 9.70 18.01 117.35 160.04 -86.84 138.07 95.03 0.68 4.29 52.40 39.60 3.14 2.97 1.10 0.00 0.19 0.60 25 P C C 80.24 4.19 11.34 17.21 110.19 -103.30 -66.40 139.47 92.22 0.81 6.97 82.69 4.47 5.49 3.13 3.27 0.00 0.34 0.61 26 F C T 145.74 3.57 9.59 14.95 96.67 -142.71 -72.98 -24.87 78.81 1.04 20.15 24.40 21.96 33.24 6.14 12.95 0.01 0.42 0.88 27 F C T 152.23 2.07 10.21 13.34 101.64 53.81 -89.17 1.25 76.40 1.69 21.92 19.44 22.57 35.28 7.11 13.57 0.02 0.70 1.30 28 N C C 92.36 4.18 10.06 15.94 108.53 73.37 -91.63 104.20 77.82 1.15 21.02 44.89 17.37 15.62 8.02 12.69 0.00 0.46 0.93 29 R C C 158.67 3.33 10.31 15.32 99.00 -157.17 -75.03 -9.15 63.65 0.68 35.67 28.48 15.06 20.83 21.88 12.90 0.01 0.25 0.58 30 K C H 141.64 2.17 12.36 15.39 98.09 72.76 -77.99 -18.95 57.83 0.58 41.59 20.88 12.33 25.12 27.20 13.73 0.02 0.22 0.49 31 S H H 51.07 5.60 11.17 18.47 104.92 61.67 -80.35 -10.49 48.55 0.68 50.77 23.84 9.12 15.96 35.88 14.42 0.02 0.28 0.47 32 L H H 97.67 4.71 12.02 18.32 94.24 76.50 -65.74 -33.79 35.94 0.45 63.62 8.33 6.54 20.61 49.51 14.32 0.18 0.21 0.31 33 W H H 171.34 1.65 15.33 16.67 92.64 53.93 -66.54 -37.60 44.19 0.34 55.47 4.57 5.67 32.57 45.07 11.54 0.15 0.16 0.27 34 A H H 47.20 4.34 14.10 20.00 93.25 50.81 -66.37 -38.54 22.69 0.13 77.18 3.53 3.08 16.19 71.42 5.56 0.07 0.05 0.10 35 Y H H 90.26 7.62 13.38 22.59 92.59 54.43 -64.47 -42.02 3.44 0.02 96.54 1.01 0.54 1.78 95.10 1.54 0.01 0.01 0.01 36 P H H 73.28 3.61 16.66 21.02 91.81 50.04 -64.56 -41.13 1.79 0.01 98.20 0.36 0.18 1.14 96.66 1.64 0.01 0.01 0.00 37 L H H 100.64 1.84 18.34 19.23 92.27 48.91 -65.19 -41.47 1.34 0.01 98.64 0.23 0.14 0.89 97.13 1.59 0.01 0.01 0.00 38 F H H 101.08 4.53 17.07 22.42 92.33 48.34 -65.59 -41.21 2.13 0.01 97.85 0.34 0.23 1.48 96.78 1.15 0.01 0.01 0.01 39 G H H 27.96 6.79 15.38 23.76 91.91 51.09 -64.07 -41.42 5.93 0.03 94.04 0.61 0.49 4.91 92.70 1.24 0.02 0.01 0.01 40 G H H 38.11 2.95 17.98 21.05 92.05 50.48 -64.52 -41.75 10.33 0.04 89.64 0.80 0.75 8.93 88.10 1.36 0.04 0.01 0.02 41 V H H 86.74 1.99 19.34 20.12 92.17 48.71 -64.87 -41.90 7.88 0.04 92.08 0.85 0.81 6.17 90.60 1.50 0.03 0.01 0.02 42 G H H 31.49 4.78 16.61 22.36 92.15 50.14 -64.13 -41.68 8.00 0.03 91.96 0.91 0.71 6.20 90.30 1.83 0.02 0.01 0.02 43 A H H 49.75 5.03 15.96 22.30 92.10 50.96 -64.58 -41.03 9.08 0.03 90.89 0.84 0.69 7.26 89.45 1.72 0.01 0.01 0.02 44 S H H 61.75 2.17 17.88 19.49 91.92 50.90 -64.21 -41.68 4.15 0.01 95.84 0.60 0.41 2.83 95.14 1.01 0.01 0.00 0.01 45 F H H 119.18 1.95 18.08 19.08 91.67 49.51 -64.71 -41.31 1.87 0.01 98.12 0.28 0.16 1.22 97.83 0.51 0.00 0.00 0.00 46 G H H 27.22 5.75 14.42 21.83 92.09 51.58 -63.91 -41.36 1.48 0.00 98.52 0.21 0.10 0.97 98.28 0.44 0.00 0.00 0.00 47 Y H H 127.04 2.89 16.09 19.43 92.06 50.97 -64.62 -40.87 0.96 0.00 99.04 0.13 0.07 0.64 98.72 0.44 0.00 0.00 0.00 48 W H H 157.94 1.51 17.02 17.47 92.03 50.32 -64.80 -41.03 1.06 0.00 98.94 0.12 0.07 0.75 98.65 0.40 0.00 0.00 0.00 49 L H H 87.75 2.77 15.78 18.94 92.25 49.51 -65.50 -40.68 2.03 0.00 97.97 0.24 0.16 1.48 97.62 0.48 0.00 0.00 0.00 50 Q H H 88.65 3.78 14.98 19.82 92.17 51.35 -64.59 -40.81 3.82 0.01 96.17 0.43 0.33 2.90 95.81 0.51 0.01 0.00 0.00 51 S H H 58.01 2.32 16.15 18.46 92.21 50.54 -64.39 -41.02 6.66 0.01 93.34 0.84 0.51 4.94 93.17 0.53 0.01 0.00 0.01 52 I H H 90.94 2.06 16.28 18.01 91.87 49.91 -64.42 -41.79 3.09 0.01 96.90 0.94 0.39 1.65 96.52 0.50 0.00 0.00 0.00 53 D H H 73.97 3.06 15.36 19.20 92.22 50.20 -64.80 -40.76 2.10 0.01 97.89 0.82 0.23 0.98 97.58 0.38 0.00 0.00 0.00 54 E H H 106.21 2.04 16.11 17.94 91.75 50.04 -64.59 -40.86 1.38 0.00 98.62 0.42 0.14 0.71 98.47 0.25 0.00 0.00 0.00 55 K H H 115.83 1.69 16.29 17.28 91.91 50.01 -64.49 -40.92 0.83 0.00 99.17 0.25 0.08 0.41 99.10 0.16 0.00 0.00 0.00 56 Q H H 92.82 2.72 15.30 18.57 91.94 50.24 -64.72 -40.35 0.63 0.00 99.37 0.13 0.04 0.36 99.34 0.13 0.00 0.00 0.00 57 T H H 71.90 2.48 15.28 18.12 91.91 50.46 -64.56 -40.69 0.55 0.00 99.44 0.10 0.04 0.33 99.43 0.11 0.00 0.00 0.00 58 K H H 118.97 1.48 16.26 16.74 91.89 50.43 -64.53 -41.37 0.51 0.00 99.49 0.08 0.03 0.30 99.50 0.09 0.00 0.00 0.00 59 M H H 96.21 2.06 15.51 17.46 91.82 49.74 -64.58 -41.47 0.54 0.00 99.46 0.08 0.03 0.33 99.48 0.08 0.00 0.00 0.00 60 L H H 85.00 2.54 14.65 17.77 91.77 49.70 -64.26 -41.13 0.40 0.00 99.60 0.08 0.03 0.22 99.62 0.05 0.00 0.00 0.00 61 E H H 106.25 1.71 15.56 16.81 91.53 50.31 -64.00 -41.04 0.42 0.00 99.58 0.08 0.02 0.23 99.62 0.05 0.00 0.00 0.00 62 E H H 110.14 1.54 15.80 16.54 91.68 49.82 -64.86 -40.70 0.54 0.00 99.46 0.09 0.03 0.32 99.51 0.05 0.00 0.00 0.00 63 R H H 133.22 2.07 15.07 17.25 91.84 49.90 -64.58 -40.87 0.47 0.00 99.53 0.10 0.03 0.26 99.57 0.05 0.00 0.00 0.00 64 K H H 117.34 2.01 15.22 17.25 91.86 50.21 -64.30 -40.43 0.42 0.00 99.58 0.09 0.02 0.22 99.62 0.04 0.00 0.00 0.00 65 Q H H 105.01 1.49 16.06 16.61 91.76 50.20 -64.74 -40.56 0.42 0.00 99.58 0.08 0.02 0.22 99.64 0.04 0.00 0.00 0.00 66 A H H 54.16 2.20 15.13 17.53 91.60 50.41 -64.10 -41.38 0.53 0.00 99.47 0.10 0.03 0.28 99.54 0.05 0.00 0.00 0.00 67 I H H 90.23 2.14 15.08 17.35 91.90 49.67 -64.59 -41.47 0.54 0.00 99.46 0.13 0.03 0.27 99.50 0.07 0.00 0.00 0.00 68 L H H 91.44 1.78 15.02 16.53 91.70 50.09 -64.29 -40.92 0.56 0.00 99.44 0.15 0.04 0.26 99.48 0.07 0.00 0.00 0.00 69 E H H 107.91 1.55 15.43 16.30 91.87 50.13 -64.44 -41.06 0.57 0.00 99.43 0.10 0.04 0.29 99.51 0.06 0.00 0.00 0.00 70 K H H 118.43 1.73 15.12 16.56 91.77 49.80 -64.79 -41.02 0.68 0.00 99.32 0.13 0.05 0.35 99.41 0.06 0.00 0.00 0.00 71 R H H 130.84 1.80 14.78 16.48 91.75 50.43 -64.44 -40.84 0.59 0.00 99.41 0.12 0.04 0.29 99.49 0.06 0.00 0.00 0.00 72 A H H 59.78 1.81 14.88 16.52 91.75 50.35 -64.22 -40.61 0.64 0.00 99.36 0.13 0.04 0.32 99.44 0.07 0.00 0.00 0.00 73 R H H 134.12 1.51 15.21 16.10 91.80 50.12 -64.73 -41.15 0.74 0.00 99.26 0.14 0.05 0.37 99.36 0.07 0.00 0.00 0.00 74 R H H 129.95 1.81 14.76 16.49 91.86 50.12 -64.34 -41.12 0.65 0.00 99.35 0.13 0.05 0.32 99.43 0.07 0.00 0.00 0.00 75 A H H 58.45 1.88 14.49 16.41 91.45 50.54 -63.78 -40.65 0.68 0.00 99.31 0.13 0.05 0.34 99.40 0.08 0.00 0.00 0.00 76 Q H H 105.88 1.48 14.87 15.74 91.82 50.29 -64.66 -40.41 0.89 0.00 99.11 0.17 0.06 0.44 99.22 0.10 0.00 0.00 0.00 77 R H H 136.12 1.65 14.34 15.80 91.86 50.18 -64.87 -40.92 0.99 0.00 99.01 0.21 0.08 0.49 99.09 0.13 0.00 0.00 0.00 78 Q H H 108.35 1.58 14.26 15.58 91.78 49.76 -64.68 -40.63 1.21 0.00 98.78 0.26 0.10 0.61 98.84 0.18 0.00 0.00 0.00 79 A H H 62.98 1.60 13.79 15.21 91.94 50.59 -64.47 -40.89 1.88 0.01 98.11 0.43 0.17 1.00 98.11 0.29 0.00 0.00 0.00 80 E H H 115.26 1.48 13.65 14.83 92.28 49.88 -65.95 -39.25 2.82 0.01 97.17 0.63 0.30 1.58 97.01 0.47 0.00 0.00 0.00 81 A H H 64.57 1.96 12.43 14.94 92.43 51.55 -66.25 -38.01 5.55 0.02 94.43 1.29 0.62 3.19 94.05 0.82 0.00 0.01 0.01 82 A H H 75.09 1.59 11.87 13.77 93.05 52.31 -68.48 -33.27 11.95 0.05 88.01 2.91 1.44 7.05 87.03 1.52 0.01 0.02 0.02 83 A H H 80.06 1.61 10.98 13.19 94.28 57.12 -71.92 -26.29 26.49 0.13 73.38 7.16 3.76 15.18 71.74 2.02 0.01 0.05 0.08 84 T H H 107.15 1.25 10.72 12.26 98.44 54.23 -84.48 -11.43 49.31 0.40 50.29 18.98 9.00 21.43 47.78 2.42 0.01 0.14 0.25 85 A C C 74.46 2.82 8.54 13.16 112.48 92.94 -84.25 142.18 76.51 0.51 22.98 40.46 24.66 10.61 21.34 2.43 0.00 0.16 0.34 86 P C C 107.95 1.91 9.81 13.01 111.82 -110.81 -80.22 140.15 83.95 0.56 15.50 60.33 12.82 9.93 13.79 2.52 0.00 0.22 0.38 87 S C C 75.06 2.98 8.23 12.96 114.89 -117.83 -86.14 138.80 83.68 0.51 15.81 65.89 13.49 3.92 13.96 2.22 0.00 0.18 0.34 88 P C C 103.63 2.10 8.86 12.34 102.19 -111.29 -68.54 4.49 59.62 0.62 39.76 38.33 7.95 13.85 29.71 9.52 0.00 0.29 0.34 89 S C H 84.02 1.85 8.15 11.30 104.66 45.27 -79.72 11.53 52.82 0.86 46.32 30.01 8.20 15.26 32.46 13.17 0.01 0.43 0.46 90 A H H 85.56 1.80 7.40 10.60 101.93 54.72 -76.31 -15.15 47.04 1.32 51.65 28.10 8.30 11.07 34.97 16.27 0.02 0.67 0.61 91 Q C C 145.60 1.13 7.30 9.48 102.16 59.01 -81.77 8.20 54.01 2.05 43.94 32.63 8.88 13.00 30.94 12.52 0.02 1.09 0.92 92 E C C 152.13 1.26 7.15 9.63 105.66 61.69 -85.40 67.97 71.13 1.26 27.60 58.15 1.67 12.42 21.87 4.58 0.00 0.68 0.64 93 A C C 83.15 2.73 9.30 13.68 108.09 -109.47 -81.80 105.97 99.96 0.02 0.03 99.87 0.05 0.05 0.02 0.00 0.00 0.01 0.00