# 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 64.10 3.95 13.53 18.41 108.64 55.76 -89.18 104.48 99.83 0.05 0.12 99.74 0.08 0.06 0.08 0.00 0.00 0.02 0.01 1 I H H 106.32 2.97 10.46 14.80 94.41 119.09 -67.55 -35.95 12.14 0.05 87.81 8.91 0.59 2.55 87.17 0.75 0.00 0.02 0.02 2 A H H 67.75 1.65 11.38 13.57 92.51 55.03 -64.06 -40.59 4.85 0.02 95.13 1.81 0.62 2.23 94.42 0.91 0.00 0.01 0.01 3 Q H H 113.61 1.37 12.56 13.84 92.20 50.40 -65.45 -39.62 2.29 0.01 97.70 0.91 0.28 1.03 96.93 0.84 0.00 0.00 0.00 4 A H H 59.79 2.04 12.23 14.99 91.92 51.13 -64.44 -40.42 1.29 0.00 98.71 0.51 0.14 0.55 98.37 0.42 0.00 0.00 0.00 5 R H H 142.10 1.57 13.45 15.03 91.95 50.47 -64.94 -40.16 0.86 0.00 99.14 0.29 0.09 0.39 99.05 0.18 0.00 0.00 0.00 6 K H H 122.29 1.46 14.23 15.25 92.00 50.36 -64.90 -40.50 0.72 0.00 99.28 0.21 0.06 0.36 99.25 0.12 0.00 0.00 0.00 7 L H H 93.24 1.65 14.45 15.79 91.93 50.06 -64.40 -41.52 0.55 0.00 99.44 0.14 0.05 0.29 99.45 0.08 0.00 0.00 0.00 8 V H H 82.08 1.87 14.36 16.20 91.83 49.46 -64.57 -41.76 0.40 0.00 99.60 0.09 0.03 0.20 99.62 0.05 0.00 0.00 0.00 9 E H H 104.84 1.76 14.70 16.26 91.67 50.29 -64.16 -41.03 0.34 0.00 99.66 0.06 0.02 0.18 99.68 0.05 0.00 0.00 0.00 10 Q H H 104.66 1.54 14.79 15.85 91.81 50.27 -64.66 -40.89 0.42 0.00 99.58 0.07 0.03 0.25 99.60 0.06 0.00 0.00 0.00 11 L H H 96.51 1.71 14.38 15.92 91.81 50.23 -64.66 -40.68 0.49 0.00 99.51 0.08 0.03 0.29 99.51 0.09 0.00 0.00 0.00 12 K H H 125.84 1.63 14.60 16.06 91.77 50.49 -64.35 -40.60 0.72 0.00 99.28 0.11 0.05 0.43 99.24 0.16 0.00 0.00 0.00 13 M H H 106.75 1.58 15.02 16.07 91.92 49.55 -64.81 -41.17 1.39 0.00 98.60 0.21 0.10 0.90 98.46 0.33 0.00 0.00 0.00 14 E H H 111.53 1.58 15.18 16.21 91.93 50.10 -64.86 -40.11 3.35 0.01 96.64 0.44 0.27 2.30 96.39 0.60 0.00 0.00 0.00 15 A H H 55.45 2.47 13.87 17.10 91.94 50.76 -64.96 -39.77 12.40 0.02 87.57 1.36 1.02 9.42 87.09 1.08 0.01 0.01 0.02 16 N H H 90.75 2.05 14.78 16.83 92.90 51.47 -66.83 -37.24 28.67 0.07 71.26 5.03 2.16 20.38 70.90 1.46 0.01 0.02 0.04 17 I H H 96.83 1.90 14.67 16.47 92.63 52.29 -65.24 -41.28 13.79 0.07 86.13 5.11 2.37 6.27 84.70 1.48 0.01 0.03 0.04 18 D H H 87.29 1.93 14.65 16.59 92.37 50.39 -65.83 -40.57 8.85 0.05 91.10 4.20 1.13 3.39 90.08 1.15 0.00 0.02 0.02 19 R H H 142.95 1.73 14.51 16.15 92.25 50.89 -65.22 -40.08 4.28 0.02 95.69 1.59 0.57 2.03 94.84 0.95 0.00 0.01 0.01 20 I H H 98.34 1.77 14.88 16.39 92.10 49.63 -65.05 -41.21 2.39 0.01 97.59 0.89 0.30 1.09 97.17 0.53 0.00 0.01 0.01 21 K H H 120.29 1.82 15.33 16.96 92.14 50.18 -64.76 -40.85 2.07 0.02 97.91 0.80 0.24 0.96 97.60 0.39 0.00 0.00 0.00 22 V H H 83.70 2.21 14.97 17.37 92.02 49.53 -64.49 -41.64 1.34 0.01 98.65 0.44 0.15 0.64 98.52 0.24 0.00 0.00 0.00 23 S H H 62.06 2.00 15.74 17.55 91.82 50.39 -64.42 -40.93 1.18 0.00 98.82 0.33 0.10 0.60 98.79 0.18 0.00 0.00 0.00 24 K H H 124.31 1.61 16.63 17.45 92.19 49.80 -65.08 -40.85 1.06 0.00 98.94 0.20 0.09 0.64 98.91 0.15 0.00 0.00 0.00 25 A H H 54.76 2.41 15.53 18.26 91.89 50.02 -64.32 -41.63 0.89 0.00 99.11 0.17 0.07 0.50 99.14 0.12 0.00 0.00 0.00 26 A H H 55.44 2.62 15.35 18.52 91.83 50.59 -63.64 -40.97 0.52 0.00 99.48 0.08 0.03 0.27 99.54 0.07 0.00 0.00 0.00 27 A H H 58.77 2.13 15.98 18.00 91.70 50.83 -63.80 -40.94 0.28 0.00 99.72 0.03 0.01 0.15 99.76 0.04 0.00 0.00 0.00 28 D H H 90.32 1.53 16.34 16.97 92.06 49.88 -64.92 -40.80 0.25 0.00 99.75 0.03 0.01 0.14 99.79 0.03 0.00 0.00 0.00 29 L H H 93.66 2.30 15.14 17.72 91.93 50.23 -64.54 -41.33 0.16 0.00 99.84 0.01 0.01 0.09 99.86 0.03 0.00 0.00 0.00 30 M H H 102.31 2.57 15.00 18.14 91.75 50.35 -64.32 -40.97 0.14 0.00 99.86 0.01 0.01 0.08 99.87 0.03 0.00 0.00 0.00 31 A H H 61.29 1.63 15.83 16.75 91.67 50.43 -63.82 -41.46 0.26 0.00 99.74 0.02 0.01 0.17 99.76 0.04 0.00 0.00 0.00 32 Y H H 130.73 1.64 15.61 16.64 92.02 49.39 -64.39 -41.44 0.41 0.00 99.59 0.03 0.02 0.28 99.59 0.08 0.00 0.00 0.00 33 C H H 59.02 4.19 12.61 18.51 92.25 50.46 -64.57 -41.08 0.55 0.00 99.45 0.05 0.03 0.36 99.40 0.15 0.00 0.00 0.00 34 E H H 120.04 1.95 14.53 16.73 91.77 50.51 -64.83 -39.48 1.26 0.00 98.74 0.08 0.05 0.97 98.50 0.40 0.00 0.00 0.00 35 A H H 71.69 1.21 15.09 15.07 92.33 50.59 -66.63 -36.62 6.09 0.00 93.91 0.13 0.21 5.80 93.13 0.73 0.00 0.00 0.00 36 H H H 107.53 3.02 12.92 16.93 97.07 41.92 -89.43 -12.35 22.53 0.02 77.45 0.88 1.05 20.50 75.90 1.64 0.01 0.00 0.02 37 A H G 44.86 7.83 9.00 18.67 92.64 83.77 -62.02 -35.29 19.92 0.08 80.00 2.15 1.50 14.72 26.80 54.73 0.00 0.05 0.04 38 K H G 157.51 1.15 13.07 14.20 91.81 57.69 -69.92 -24.66 27.14 0.06 72.80 1.11 1.40 23.93 13.77 59.71 0.00 0.03 0.04 39 E H G 152.69 0.80 13.03 12.72 97.15 46.19 -93.26 -5.29 29.72 0.12 70.16 2.10 3.32 23.17 8.36 62.93 0.00 0.06 0.07 40 D C C 59.71 7.18 7.15 16.18 111.75 94.59 -92.56 116.64 99.56 0.29 0.15 73.62 25.63 0.25 0.07 0.05 0.00 0.06 0.32 41 P C T 107.51 1.77 10.34 13.52 92.53 -153.38 -64.19 -23.84 79.23 0.12 20.64 2.30 4.60 70.67 1.45 20.83 0.00 0.06 0.09 42 L C T 126.65 1.70 10.08 12.66 93.49 64.12 -74.27 -13.23 78.99 0.28 20.72 1.83 5.05 71.17 1.74 19.87 0.00 0.15 0.19 43 L C T 104.96 4.12 8.83 14.52 98.27 59.92 -85.20 -6.96 69.13 3.32 27.56 19.09 20.09 30.22 2.70 24.27 0.03 1.42 2.18 44 T C C 92.55 2.74 10.04 14.49 116.09 80.33 -98.32 132.68 90.81 2.78 6.42 34.89 34.27 21.67 1.42 4.88 0.00 1.20 1.67 45 P C C 108.83 1.93 11.34 14.41 111.50 -107.63 -71.97 137.36 97.77 0.75 1.48 45.78 34.23 17.53 0.23 1.45 0.00 0.34 0.43 46 V C C 72.69 7.17 7.48 16.30 117.36 -147.83 -96.87 134.18 98.38 1.19 0.43 62.94 34.90 0.60 0.21 0.18 0.00 0.39 0.78 47 P C C 84.16 1.84 13.12 15.13 112.12 -108.85 -65.55 143.03 98.41 0.96 0.63 96.68 1.42 0.49 0.19 0.26 0.00 0.32 0.64 48 A H G 75.88 5.33 8.16 15.37 94.16 -123.80 -61.44 -32.27 38.29 0.30 61.41 5.24 5.07 24.56 1.56 63.31 0.00 0.16 0.10 49 S H G 96.76 0.72 11.64 11.80 93.91 63.02 -72.41 -16.44 38.27 0.13 61.60 2.11 3.25 28.39 1.29 64.85 0.00 0.07 0.04 50 E H G 136.10 1.76 11.54 13.84 98.59 51.06 -93.68 -3.52 34.23 0.30 65.48 4.90 5.95 20.02 1.32 67.58 0.00 0.14 0.09 51 N C C 46.96 9.74 6.96 17.92 112.36 98.91 -88.97 121.79 98.98 0.51 0.51 67.41 30.87 0.55 0.19 0.28 0.00 0.12 0.58 52 P C T 91.71 2.96 11.61 16.18 92.48 -147.26 -65.15 -21.41 70.61 0.14 29.25 3.83 4.69 59.59 1.70 30.03 0.00 0.07 0.10 53 F C T 124.81 5.08 9.22 15.78 95.39 61.76 -80.54 -9.71 72.54 0.32 27.13 4.23 4.89 61.67 2.06 26.78 0.00 0.17 0.19 54 R C C 150.36 3.85 8.89 14.50 101.27 77.61 -78.97 -4.85 69.20 1.34 29.45 49.51 5.42 12.77 3.07 27.91 0.00 0.65 0.68 55 E C C 146.55 1.80 12.18 14.88 104.04 74.99 -79.94 57.99 99.90 0.03 0.07 99.68 0.15 0.11 0.02 0.01 0.00 0.01 0.01