# 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 117.07 4.72 10.22 16.55 114.54 -157.82 -92.39 134.97 99.92 0.06 0.03 99.83 0.08 0.04 0.01 0.00 0.00 0.02 0.01 1 A C C 79.44 2.52 8.93 13.04 111.14 -125.34 -81.27 143.62 85.97 1.24 12.79 81.14 1.15 4.85 9.72 1.89 0.00 0.58 0.66 2 A C C 84.61 2.16 8.48 12.16 104.75 -119.06 -77.27 42.85 72.15 1.40 26.45 47.81 11.70 12.39 20.50 6.16 0.00 0.64 0.80 3 S C C 82.76 2.18 9.01 12.52 105.73 45.36 -84.44 81.50 61.69 1.13 37.18 38.00 10.94 13.02 29.27 7.61 0.01 0.49 0.66 4 N H H 109.23 2.76 9.80 13.96 102.90 69.97 -83.02 9.27 49.56 0.83 49.61 26.55 11.16 13.51 40.92 7.02 0.02 0.34 0.47 5 N H H 100.33 3.34 10.56 15.28 100.24 88.06 -75.44 -24.10 40.90 0.63 58.47 22.16 9.09 11.31 52.09 4.73 0.02 0.25 0.34 6 T H H 88.23 2.53 11.97 15.48 95.47 70.39 -69.67 -34.62 23.75 0.35 75.90 13.36 5.12 6.47 71.90 2.83 0.01 0.14 0.15 7 A H H 62.73 2.41 12.99 16.11 93.91 55.49 -66.45 -39.62 15.98 0.22 83.79 9.06 3.06 4.48 81.50 1.70 0.01 0.10 0.09 8 S H H 60.87 2.75 13.70 17.19 93.70 51.68 -66.84 -40.10 11.73 0.18 88.09 7.20 1.97 3.18 86.26 1.24 0.00 0.08 0.07 9 I H H 90.28 3.12 13.71 17.74 92.68 50.50 -65.14 -41.32 3.60 0.04 96.36 1.77 0.57 1.31 95.75 0.57 0.00 0.02 0.01 10 A H H 56.72 2.17 14.95 17.35 91.85 50.93 -63.70 -41.54 1.96 0.02 98.03 0.85 0.24 0.81 97.71 0.38 0.00 0.01 0.00 11 Q H H 104.20 1.84 15.68 17.16 92.10 49.76 -65.35 -40.77 1.64 0.01 98.35 0.61 0.19 0.75 98.14 0.30 0.00 0.00 0.00 12 A H H 53.43 3.18 13.99 18.27 92.00 50.87 -63.94 -41.13 1.19 0.00 98.81 0.42 0.11 0.56 98.72 0.20 0.00 0.00 0.00 13 R H H 139.65 2.07 15.31 17.57 91.70 50.42 -64.50 -40.65 0.79 0.00 99.21 0.25 0.07 0.38 99.18 0.12 0.00 0.00 0.00 14 K H H 123.03 1.56 15.85 16.73 91.94 50.17 -65.08 -41.06 0.74 0.00 99.25 0.19 0.06 0.40 99.25 0.10 0.00 0.00 0.00 15 L H H 90.54 2.03 15.41 17.32 91.96 49.92 -64.71 -41.73 0.60 0.00 99.40 0.13 0.05 0.33 99.41 0.08 0.00 0.00 0.00 16 V H H 75.89 2.79 14.65 18.06 91.88 49.55 -64.34 -41.76 0.45 0.00 99.54 0.11 0.04 0.23 99.57 0.06 0.00 0.00 0.00 17 E H H 105.99 1.90 15.58 17.25 91.61 50.50 -64.14 -41.09 0.40 0.00 99.60 0.07 0.03 0.22 99.62 0.06 0.00 0.00 0.00 18 Q H H 105.13 1.62 15.47 16.53 91.84 50.21 -64.94 -41.07 0.48 0.00 99.52 0.07 0.03 0.28 99.55 0.07 0.00 0.00 0.00 19 L H H 92.79 2.25 14.70 17.19 91.94 50.25 -64.70 -40.79 0.46 0.00 99.54 0.07 0.03 0.27 99.54 0.09 0.00 0.00 0.00 20 K H H 122.74 2.10 15.10 17.41 91.67 50.52 -64.18 -40.78 0.61 0.00 99.39 0.09 0.04 0.37 99.36 0.13 0.00 0.00 0.00 21 M H H 105.68 1.62 15.83 16.76 91.92 49.85 -64.65 -41.32 0.99 0.00 99.01 0.15 0.07 0.63 98.90 0.25 0.00 0.00 0.00 22 E H H 108.65 1.82 15.89 17.28 91.81 50.02 -64.77 -40.55 1.96 0.00 98.03 0.26 0.14 1.31 97.85 0.43 0.00 0.00 0.00 23 A H H 50.42 3.25 14.16 18.59 91.80 50.88 -64.29 -40.70 6.37 0.01 93.61 0.74 0.48 4.68 93.27 0.80 0.00 0.00 0.01 24 N H H 89.49 2.03 15.75 17.60 92.22 51.06 -64.94 -39.78 14.28 0.03 85.69 2.27 1.12 10.17 85.34 1.07 0.01 0.01 0.02 25 I H H 95.51 1.85 15.65 17.11 92.09 50.78 -64.94 -41.56 7.38 0.03 92.59 2.13 1.10 3.84 91.92 0.98 0.00 0.01 0.02 26 D H H 82.86 2.55 15.11 18.06 92.24 50.16 -65.78 -40.65 5.48 0.03 94.49 2.15 0.66 2.47 93.93 0.77 0.00 0.01 0.01 27 R H H 137.59 2.34 15.03 17.73 92.24 50.70 -65.24 -40.32 3.11 0.01 96.87 0.87 0.37 1.71 96.43 0.61 0.00 0.00 0.00 28 I H H 98.12 1.84 15.87 17.25 92.09 49.71 -64.93 -41.63 1.87 0.01 98.12 0.55 0.22 0.97 97.88 0.38 0.00 0.00 0.00 29 K H H 116.56 2.13 16.06 18.11 92.11 49.73 -64.98 -40.90 1.68 0.01 98.30 0.54 0.18 0.86 98.10 0.32 0.00 0.00 0.00 30 V H H 76.77 3.40 15.17 19.31 92.09 49.52 -64.47 -41.70 1.34 0.01 98.65 0.40 0.14 0.69 98.54 0.23 0.00 0.00 0.00 31 S H H 59.49 2.53 16.39 19.07 91.89 50.65 -64.44 -40.96 1.10 0.00 98.89 0.30 0.09 0.57 98.85 0.18 0.00 0.00 0.00 32 K H H 125.06 1.63 17.86 18.47 92.29 49.58 -65.34 -40.84 0.85 0.00 99.15 0.14 0.07 0.53 99.11 0.16 0.00 0.00 0.00 33 A H H 50.71 3.18 16.17 20.01 91.89 50.12 -64.15 -41.66 0.96 0.00 99.04 0.15 0.07 0.62 99.01 0.16 0.00 0.00 0.00 34 A H H 49.57 4.09 15.58 20.92 91.77 50.89 -63.64 -41.03 0.53 0.00 99.47 0.07 0.03 0.31 99.50 0.08 0.00 0.00 0.00 35 A H H 58.15 2.37 17.10 19.32 91.61 51.03 -63.63 -41.09 0.29 0.00 99.71 0.03 0.01 0.17 99.73 0.05 0.00 0.00 0.00 36 D H H 89.86 1.68 17.62 18.29 92.02 49.81 -65.08 -40.69 0.36 0.00 99.64 0.03 0.01 0.22 99.68 0.05 0.00 0.00 0.00 37 L H H 82.80 4.02 15.49 20.52 91.91 50.21 -64.49 -41.42 0.25 0.00 99.75 0.02 0.01 0.16 99.77 0.04 0.00 0.00 0.00 38 M H H 94.28 4.19 15.52 20.80 91.70 50.71 -63.85 -40.99 0.16 0.00 99.84 0.02 0.01 0.10 99.85 0.04 0.00 0.00 0.00 39 A H H 61.35 1.65 17.05 17.63 91.64 50.50 -63.67 -41.83 0.25 0.00 99.75 0.02 0.01 0.16 99.75 0.05 0.00 0.00 0.00 40 Y H H 125.87 2.01 16.61 18.16 92.06 49.19 -64.58 -41.90 0.37 0.00 99.63 0.03 0.02 0.25 99.61 0.09 0.00 0.00 0.00 41 C H H 44.59 7.57 12.25 21.64 92.13 50.27 -64.43 -41.27 0.53 0.00 99.47 0.05 0.03 0.36 99.41 0.15 0.00 0.00 0.00 42 E H H 118.41 2.54 15.08 18.23 91.66 51.05 -64.67 -38.83 1.54 0.00 98.45 0.08 0.07 1.22 98.22 0.40 0.00 0.00 0.00 43 A H H 74.96 1.11 15.78 15.30 92.19 50.99 -67.50 -34.04 7.78 0.00 92.22 0.14 0.25 7.56 91.28 0.76 0.01 0.00 0.00 44 H H H 100.13 4.08 12.80 18.33 98.65 39.10 -99.73 -4.59 27.93 0.03 72.03 1.04 1.29 25.46 70.51 1.65 0.02 0.01 0.03 45 A H G 40.64 10.12 8.54 19.90 92.67 93.05 -61.59 -34.86 24.44 0.13 75.43 2.30 1.76 19.30 20.43 56.07 0.00 0.07 0.07 46 K H G 163.65 0.90 13.59 13.98 91.74 57.93 -69.31 -26.19 30.07 0.07 69.86 0.88 1.43 27.75 10.40 59.45 0.00 0.04 0.05 47 E H G 152.05 0.85 13.26 13.00 97.03 43.08 -92.68 -9.20 31.15 0.13 68.72 1.42 3.09 25.91 7.33 62.11 0.00 0.07 0.07 48 D C C 55.21 8.52 7.24 17.18 111.30 77.89 -109.08 107.74 99.63 0.30 0.07 78.93 20.43 0.22 0.03 0.03 0.00 0.07 0.29 49 P C T 110.01 1.73 11.10 14.09 92.44 -159.03 -65.06 -21.87 93.88 0.13 5.99 1.80 5.18 86.23 0.35 6.29 0.00 0.07 0.08 50 L C T 122.01 2.14 11.08 14.34 93.34 64.39 -78.99 -11.98 92.40 0.51 7.09 2.07 5.54 84.32 0.49 7.07 0.00 0.30 0.21 51 L C C 85.59 7.87 8.45 17.47 102.95 74.28 -87.15 28.96 78.89 10.14 10.97 39.46 27.00 11.30 1.73 9.54 0.02 3.79 7.16 52 T C C 91.40 2.95 12.12 16.58 118.11 105.86 -102.84 132.22 94.55 4.58 0.86 62.16 29.13 3.27 0.23 0.73 0.00 2.54 1.95 53 P C C 102.73 3.10 11.93 16.84 112.57 -109.07 -69.45 140.69 98.37 1.35 0.28 62.17 33.59 2.65 0.05 0.27 0.00 0.71 0.56 54 V C C 69.13 8.66 7.88 17.91 117.08 -138.60 -99.53 133.56 98.54 1.26 0.20 74.60 23.60 0.39 0.09 0.09 0.00 0.44 0.80 55 P C C 85.46 1.99 13.69 15.92 113.03 -107.58 -67.14 145.23 98.28 0.83 0.89 95.59 2.05 0.82 0.26 0.44 0.00 0.32 0.53 56 A H G 77.28 5.49 8.34 15.61 94.21 -120.68 -62.72 -28.73 44.66 0.53 54.81 11.75 7.99 22.36 2.19 55.25 0.00 0.28 0.18 57 S H G 96.35 0.80 11.77 12.05 95.47 62.14 -76.11 -12.69 45.43 0.40 54.17 6.38 6.63 29.21 2.09 55.34 0.00 0.22 0.13 58 E H G 126.02 2.77 11.65 15.60 102.61 58.13 -93.84 2.67 43.89 0.73 55.38 11.98 10.21 19.78 2.20 55.21 0.00 0.37 0.25 59 N C C 49.57 9.70 8.14 19.21 112.72 100.11 -96.15 112.73 98.50 0.63 0.87 69.96 27.64 0.80 0.50 0.30 0.00 0.16 0.65 60 P C T 82.22 4.00 12.63 18.46 93.10 -153.46 -65.52 -22.11 66.25 0.30 33.45 9.03 7.95 48.33 17.09 17.16 0.01 0.13 0.29 61 F C T 105.33 6.66 10.20 18.42 95.15 61.30 -81.65 -8.82 61.64 0.67 37.69 7.54 7.57 44.64 20.95 18.34 0.06 0.33 0.56 62 R C H 142.44 4.32 10.86 16.81 95.60 77.39 -70.96 -19.45 50.34 1.75 47.91 21.87 11.46 17.19 26.01 21.60 0.06 0.84 0.97 63 E C C 137.22 1.97 12.37 14.81 99.85 58.37 -82.36 -11.96 54.53 1.79 43.69 29.87 10.93 13.91 28.31 15.18 0.03 0.87 0.89 64 K C C 125.54 4.45 9.85 16.06 110.87 63.60 -87.60 118.80 60.59 1.93 37.48 34.12 13.03 13.89 24.86 12.19 0.03 0.94 0.94 65 K C C 140.05 3.39 10.88 16.05 112.92 -152.26 -91.65 126.68 66.09 3.15 30.76 41.51 11.32 13.03 20.56 10.53 0.02 1.85 1.19 66 F C C 131.20 4.31 9.93 16.11 115.62 -161.68 -101.85 130.32 68.87 5.31 25.82 46.43 11.14 10.77 16.54 9.97 0.01 3.47 1.67 67 F C C 138.74 3.60 10.25 15.56 115.65 -160.10 -103.10 127.43 67.37 7.80 24.83 42.99 12.35 11.77 15.28 10.07 0.03 5.49 2.01 68 C C C 81.52 5.08 8.99 15.80 114.29 -147.30 -102.89 130.46 64.12 12.32 23.56 40.91 11.62 11.81 13.48 10.14 0.06 9.67 2.32 69 A C C 77.46 3.11 9.40 14.29 114.00 -158.44 -97.85 129.46 57.90 20.50 21.60 38.77 9.95 9.64 12.70 8.63 0.10 17.48 2.72 70 I C C 122.46 3.08 8.61 13.54 113.09 -152.96 -96.76 123.33 65.88 19.18 14.94 55.64 2.43 7.56 9.89 4.43 0.02 16.17 3.86 71 L C C 112.95 4.07 10.78 16.57 111.58 -153.82 -92.04 120.28 99.41 0.55 0.04 99.37 0.09 0.06 0.02 0.00 0.00 0.43 0.02