# 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 117.22 4.81 10.48 16.76 112.69 -157.88 -90.81 130.79 99.89 0.06 0.05 99.76 0.10 0.08 0.02 0.01 0.00 0.02 0.01 1 A C C 77.17 3.60 8.29 13.59 107.98 -119.89 -81.00 105.32 82.45 1.24 16.31 71.11 1.97 11.62 4.46 9.50 0.00 0.68 0.65 2 D C C 116.18 1.76 8.46 11.59 103.51 -141.21 -86.41 22.92 80.80 1.57 17.63 45.76 15.14 20.10 3.76 13.63 0.00 0.79 0.81 3 L C C 120.68 2.76 8.00 12.52 108.54 88.38 -90.72 92.16 83.05 1.58 15.37 53.08 17.06 12.75 3.84 11.61 0.00 0.78 0.89 4 K C C 139.11 2.95 8.82 13.63 113.51 -152.43 -93.26 126.47 93.23 1.28 5.50 66.73 21.81 4.85 2.62 2.59 0.00 0.54 0.87 5 P C C 95.78 3.62 8.66 14.09 111.16 -136.45 -80.84 132.99 91.77 1.53 6.70 66.31 15.99 9.61 2.52 3.93 0.00 0.76 0.88 6 S C C 82.22 2.49 9.34 13.32 111.66 -136.63 -92.74 126.26 89.43 2.72 7.85 65.96 13.21 10.11 2.74 4.98 0.00 1.35 1.65 7 L C C 123.84 2.94 8.30 12.93 101.66 84.32 -85.67 4.73 85.44 2.91 11.65 48.39 18.17 19.07 3.10 8.15 0.00 1.34 1.77 8 T C T 101.39 2.21 9.31 12.99 107.68 106.05 -86.53 97.23 89.51 1.74 8.75 25.76 24.25 40.19 2.46 5.54 0.00 0.81 0.99 9 G C S 61.01 1.21 11.73 13.23 101.83 -60.46 84.00 0.16 92.34 1.52 6.13 25.52 36.06 31.48 1.58 3.84 0.00 0.70 0.81 10 L C C 78.83 6.46 7.54 15.80 118.06 111.24 -91.90 144.69 91.72 3.83 4.45 65.45 22.41 3.36 3.21 1.28 0.00 1.27 3.03 11 T C C 75.44 1.94 13.34 15.46 119.52 -121.83 -79.01 162.63 91.72 2.32 5.96 82.55 6.91 1.64 5.93 0.67 0.00 0.77 1.54 12 E H H 135.66 2.66 11.12 15.48 92.75 -105.59 -59.06 -38.70 5.36 0.03 94.61 1.67 1.22 2.49 93.63 0.96 0.01 0.01 0.01 13 E H H 133.49 1.02 13.92 14.06 92.17 51.36 -64.91 -39.89 3.16 0.02 96.82 0.71 0.42 1.90 95.93 1.01 0.01 0.01 0.00 14 E H H 96.72 2.63 13.50 16.86 92.34 48.99 -66.10 -39.97 1.83 0.02 98.15 0.55 0.23 0.98 97.22 1.01 0.00 0.01 0.00 15 A H H 40.03 5.28 11.32 18.87 92.01 51.81 -63.81 -41.41 1.12 0.01 98.87 0.37 0.13 0.54 98.47 0.48 0.00 0.00 0.00 16 K H H 123.00 1.94 15.22 17.20 91.85 50.18 -64.90 -40.73 1.34 0.01 98.65 0.28 0.13 0.81 98.41 0.36 0.00 0.00 0.00 17 E H H 108.68 1.65 15.60 16.61 92.00 50.17 -65.01 -41.35 1.79 0.01 98.20 0.28 0.15 1.20 98.01 0.36 0.00 0.00 0.00 18 F H H 110.56 2.80 15.00 18.28 92.11 49.62 -64.70 -41.61 1.61 0.00 98.39 0.29 0.16 0.97 98.30 0.28 0.00 0.00 0.00 19 H H H 102.54 3.16 14.75 18.78 92.00 50.33 -64.51 -40.42 1.13 0.00 98.86 0.20 0.09 0.68 98.82 0.21 0.00 0.00 0.00 20 G H H 36.97 2.38 15.01 17.78 91.87 51.45 -64.16 -40.90 1.52 0.00 98.48 0.18 0.10 1.04 98.42 0.26 0.00 0.00 0.00 21 I H H 100.55 1.85 15.22 16.75 92.23 49.90 -64.95 -41.62 0.81 0.00 99.19 0.10 0.06 0.53 99.14 0.17 0.00 0.00 0.00 22 F H H 119.30 2.33 14.81 17.45 92.25 49.11 -65.20 -41.35 0.42 0.00 99.58 0.07 0.03 0.24 99.59 0.07 0.00 0.00 0.00 23 V H H 81.66 2.36 14.90 17.57 92.03 49.37 -64.74 -41.65 0.27 0.00 99.72 0.04 0.02 0.16 99.73 0.05 0.00 0.00 0.00 24 T H H 76.82 1.90 15.55 17.14 92.01 49.84 -64.66 -41.52 0.20 0.00 99.80 0.02 0.01 0.12 99.80 0.04 0.00 0.00 0.00 25 S H H 56.51 2.48 14.73 17.68 92.02 50.55 -64.41 -41.40 0.25 0.00 99.75 0.03 0.01 0.16 99.76 0.05 0.00 0.00 0.00 26 T H H 73.64 2.73 14.80 18.09 92.12 50.17 -64.89 -40.84 0.22 0.00 99.78 0.02 0.01 0.15 99.79 0.03 0.00 0.00 0.00 27 V H H 86.59 1.90 15.42 17.09 91.99 49.99 -64.64 -41.39 0.13 0.00 99.87 0.01 0.01 0.09 99.87 0.02 0.00 0.00 0.00 28 L H H 96.88 1.63 15.58 16.57 91.78 49.56 -64.53 -41.63 0.11 0.00 99.89 0.01 0.00 0.07 99.90 0.02 0.00 0.00 0.00 29 Y H H 126.87 2.53 14.47 17.57 91.95 49.32 -65.10 -41.41 0.09 0.00 99.91 0.01 0.00 0.06 99.92 0.01 0.00 0.00 0.00 30 L H H 90.93 2.85 14.80 18.27 91.91 49.71 -64.65 -41.11 0.06 0.00 99.94 0.00 0.00 0.04 99.94 0.01 0.00 0.00 0.00 31 A H H 64.22 1.46 16.26 16.62 91.69 49.75 -63.95 -41.84 0.07 0.00 99.93 0.00 0.00 0.04 99.94 0.01 0.00 0.00 0.00 32 T H H 76.74 1.81 16.20 17.41 91.96 48.99 -64.85 -41.61 0.06 0.00 99.94 0.00 0.00 0.04 99.95 0.01 0.00 0.00 0.00 33 A H H 46.25 4.44 13.52 19.72 91.92 50.49 -64.11 -41.25 0.09 0.00 99.91 0.00 0.00 0.07 99.91 0.02 0.00 0.00 0.00 34 V H H 83.39 2.32 15.96 18.25 91.82 50.11 -64.10 -41.77 0.20 0.00 99.80 0.01 0.00 0.16 99.80 0.03 0.00 0.00 0.00 35 I H H 102.54 1.28 16.90 16.54 91.94 49.17 -64.48 -41.98 0.24 0.00 99.76 0.01 0.01 0.20 99.74 0.05 0.00 0.00 0.00 36 V H H 72.39 3.08 14.79 18.70 91.96 49.48 -64.70 -41.62 0.69 0.00 99.31 0.02 0.02 0.62 99.21 0.14 0.00 0.00 0.00 37 H H H 92.65 4.67 13.78 19.86 91.91 50.69 -64.56 -40.90 2.08 0.00 97.92 0.04 0.05 2.07 97.59 0.25 0.00 0.00 0.00 38 Y H H 138.63 1.54 15.40 16.26 91.96 49.95 -64.78 -41.30 1.14 0.00 98.86 0.04 0.05 1.01 98.64 0.26 0.00 0.00 0.00 39 L H H 97.44 1.59 14.97 15.95 92.12 49.51 -65.12 -40.85 1.06 0.00 98.94 0.07 0.06 0.86 98.24 0.77 0.00 0.00 0.00 40 V H H 71.97 3.86 12.62 17.95 92.30 49.74 -65.29 -40.58 1.38 0.00 98.62 0.07 0.07 1.20 96.85 1.80 0.00 0.00 0.00 41 W H H 143.38 2.94 12.76 16.77 92.66 50.82 -65.92 -37.93 2.21 0.00 97.79 0.09 0.10 2.04 94.08 3.69 0.00 0.00 0.00 42 T H H 95.24 1.38 13.18 14.40 92.41 52.21 -70.06 -29.82 12.28 0.01 87.72 0.26 0.38 12.03 84.38 2.93 0.01 0.00 0.00 43 A H H 69.71 2.61 11.59 15.16 96.03 51.77 -84.02 -10.59 34.17 0.08 65.75 1.82 2.70 29.72 61.44 4.16 0.05 0.03 0.08 44 R H G 118.79 5.78 9.37 16.85 105.69 96.19 -74.37 102.33 36.48 0.41 63.10 10.42 7.27 18.15 26.13 37.53 0.03 0.19 0.28 45 P H G 95.54 2.32 11.19 14.57 94.26 59.58 -68.96 -21.32 31.61 0.23 68.17 5.39 3.24 20.95 24.90 45.28 0.01 0.12 0.12 46 W H G 188.50 1.62 10.68 12.94 96.05 59.01 -79.67 -17.19 31.78 0.52 67.70 6.45 4.35 19.64 23.76 45.25 0.03 0.29 0.24 47 I C C 109.76 3.18 9.67 14.25 105.24 49.26 -97.73 4.48 57.81 4.15 38.04 26.20 17.02 16.70 19.98 15.44 0.21 1.66 2.78 48 A C C 70.75 3.13 9.46 14.30 117.14 92.09 -97.57 134.35 94.94 2.57 2.49 50.07 37.85 7.22 1.14 1.27 0.00 1.16 1.29 49 P C C 99.30 2.50 10.17 14.12 111.48 -94.74 -71.54 139.09 95.09 1.53 3.38 55.02 27.60 12.53 1.05 2.25 0.00 0.68 0.89 50 I C C 101.22 4.61 7.96 14.47 115.96 -123.01 -89.83 143.73 89.65 2.33 8.02 57.57 24.47 7.39 3.50 4.31 0.00 0.91 1.85 51 P C C 103.42 2.12 9.54 12.77 106.38 -100.25 -68.31 132.21 71.32 1.19 27.49 37.88 11.08 22.21 5.90 21.65 0.00 0.57 0.71 52 K C T 162.26 1.29 9.59 11.70 105.48 -76.24 -80.24 96.84 65.41 0.89 33.70 12.36 11.03 41.96 6.39 27.20 0.01 0.45 0.59 53 G C T 52.41 2.71 9.63 13.82 104.01 -1.24 81.05 4.30 67.58 1.49 30.93 21.60 11.19 35.55 5.32 24.82 0.00 0.78 0.73 54 W C C 160.98 4.58 8.09 14.37 108.78 86.43 -90.63 79.87 79.21 4.48 16.31 66.23 3.33 10.75 4.26 10.63 0.00 2.73 2.06 55 V C C 97.16 4.35 11.75 17.84 117.82 86.92 -104.24 134.40 99.47 0.50 0.03 99.44 0.15 0.05 0.01 0.00 0.00 0.29 0.05