# 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 125.17 4.15 10.45 16.08 116.37 -163.43 -94.52 136.21 99.91 0.08 0.01 99.85 0.07 0.03 0.01 0.00 0.00 0.03 0.01 1 A C C 85.96 2.26 8.64 12.55 114.72 -127.01 -86.05 135.90 96.57 2.68 0.75 94.55 1.14 1.29 0.40 0.19 0.00 1.24 1.19 2 V C C 108.82 2.87 7.11 12.00 117.27 -141.08 -100.08 132.88 96.18 3.00 0.81 72.01 23.27 1.06 0.53 0.29 0.00 1.47 1.37 3 P C C 89.04 3.49 7.87 13.38 114.21 -107.74 -65.61 147.46 95.38 2.13 2.48 90.42 3.42 1.99 1.21 0.88 0.00 1.25 0.82 4 K C C 164.68 1.46 8.62 11.10 107.64 -128.91 -82.47 107.63 87.51 3.71 8.78 70.30 11.62 5.51 5.08 3.60 0.00 1.82 2.07 5 K C C 154.50 1.74 8.22 11.48 114.37 -101.91 -90.70 134.07 82.81 4.64 12.55 60.31 14.92 7.44 7.27 5.45 0.00 2.66 1.95 6 R C C 173.92 1.91 8.16 11.70 114.63 -142.71 -94.22 130.49 81.54 5.72 12.74 65.12 10.20 5.84 8.40 4.67 0.00 3.61 2.16 7 T C C 88.09 3.52 7.64 13.03 115.98 -157.55 -101.71 138.01 82.77 5.67 11.56 67.37 10.78 4.06 9.25 2.93 0.00 3.42 2.18 8 S C C 68.95 2.57 8.70 12.73 115.15 -112.99 -81.92 150.21 81.89 4.76 13.36 68.57 8.53 4.19 11.42 2.65 0.00 2.84 1.80 9 I C H 138.90 1.26 9.10 11.22 95.57 -121.53 -67.94 -28.85 56.37 1.16 42.47 20.25 18.22 18.48 35.69 6.22 0.06 0.53 0.55 10 Y C H 167.65 1.32 9.94 11.67 98.04 57.73 -77.42 -26.95 57.80 1.05 41.14 19.98 17.89 20.49 34.92 5.69 0.05 0.45 0.54 11 K C H 115.46 2.71 10.25 14.14 106.10 52.66 -82.20 100.19 52.20 1.21 46.59 33.72 10.34 8.66 42.00 4.20 0.01 0.52 0.55 12 K H H 130.81 2.30 10.44 14.01 94.11 54.62 -63.02 -39.51 11.08 0.20 88.73 4.61 2.17 4.72 86.41 1.90 0.02 0.10 0.07 13 R H H 157.94 1.16 12.89 13.59 92.65 50.45 -66.03 -38.45 8.01 0.19 91.80 2.55 1.32 4.49 89.65 1.79 0.03 0.12 0.05 14 I H H 89.58 2.47 12.94 16.04 92.74 49.28 -66.35 -41.20 5.45 0.18 94.37 2.13 0.92 2.67 92.77 1.31 0.02 0.13 0.04 15 R H H 115.79 3.44 13.01 17.75 92.15 50.57 -64.64 -41.69 2.58 0.06 97.37 1.03 0.39 1.19 96.71 0.63 0.00 0.03 0.01 16 K H H 113.57 2.16 15.08 17.39 91.88 50.02 -64.64 -40.97 1.54 0.02 98.45 0.42 0.18 0.85 98.11 0.43 0.00 0.01 0.00 17 N H H 81.89 2.12 15.55 17.57 91.85 49.82 -64.94 -40.82 1.65 0.01 98.33 0.35 0.17 1.03 97.99 0.45 0.00 0.01 0.00 18 I H H 82.12 3.09 14.82 18.70 92.03 49.93 -64.31 -42.23 1.56 0.01 98.43 0.25 0.16 1.08 98.14 0.38 0.00 0.00 0.00 19 W H H 135.48 2.80 14.98 18.41 92.06 49.70 -64.41 -41.45 1.82 0.01 98.17 0.32 0.19 1.23 97.82 0.43 0.00 0.00 0.00 20 K H H 122.05 1.98 15.84 17.63 91.91 49.82 -64.49 -40.83 2.64 0.01 97.35 0.36 0.20 1.95 97.04 0.44 0.00 0.00 0.00 21 K H H 119.30 2.10 16.32 18.19 92.17 49.74 -65.47 -40.75 2.02 0.01 97.97 0.28 0.17 1.42 97.77 0.35 0.00 0.00 0.00 22 K H H 114.33 2.74 16.08 19.13 92.20 49.92 -65.35 -40.25 1.30 0.00 98.70 0.18 0.10 0.88 98.59 0.25 0.00 0.00 0.00 23 G H H 33.54 3.39 15.18 19.57 92.19 50.50 -64.10 -41.26 1.04 0.00 98.96 0.16 0.06 0.65 98.92 0.20 0.00 0.00 0.00 24 Y H H 130.59 2.31 16.78 18.88 92.05 49.91 -64.30 -41.42 0.40 0.00 99.60 0.06 0.02 0.22 99.61 0.08 0.00 0.00 0.00 25 W H H 135.83 2.68 16.83 19.62 92.15 49.61 -64.69 -41.51 0.15 0.00 99.85 0.02 0.01 0.08 99.86 0.03 0.00 0.00 0.00 26 A H H 51.42 3.48 16.16 20.46 91.81 50.62 -64.23 -41.36 0.09 0.00 99.91 0.01 0.00 0.05 99.92 0.01 0.00 0.00 0.00 27 A H H 54.74 3.09 16.49 19.97 91.72 50.39 -63.63 -41.54 0.08 0.00 99.92 0.00 0.00 0.05 99.94 0.01 0.00 0.00 0.00 28 L H H 89.93 2.83 17.37 20.29 91.90 49.52 -64.55 -41.47 0.08 0.00 99.92 0.00 0.00 0.05 99.93 0.01 0.00 0.00 0.00 29 K H H 111.36 3.36 16.99 20.95 91.93 49.85 -64.49 -41.10 0.11 0.00 99.89 0.01 0.00 0.07 99.90 0.02 0.00 0.00 0.00 30 A H H 56.13 3.19 16.60 20.14 91.80 50.52 -63.78 -41.67 0.18 0.00 99.82 0.01 0.01 0.12 99.83 0.03 0.00 0.00 0.00 31 F H H 119.32 2.19 17.89 19.51 91.81 49.01 -64.46 -41.56 0.28 0.00 99.72 0.02 0.01 0.19 99.72 0.06 0.00 0.00 0.00 32 S H H 48.48 4.30 15.82 21.38 91.76 50.81 -64.26 -41.31 0.52 0.00 99.48 0.05 0.03 0.36 99.46 0.11 0.00 0.00 0.00 33 L H H 86.54 3.76 16.14 20.69 91.95 50.19 -64.64 -41.08 0.70 0.00 99.30 0.07 0.04 0.48 99.22 0.19 0.00 0.00 0.00 34 A H H 57.20 2.47 16.46 18.93 91.61 50.88 -63.62 -41.16 1.38 0.01 98.61 0.19 0.11 0.92 98.42 0.36 0.00 0.00 0.00 35 K H H 113.26 2.27 16.35 18.53 92.20 49.97 -65.27 -39.94 4.21 0.03 95.75 0.50 0.36 3.20 95.10 0.80 0.01 0.01 0.01 36 S H H 40.76 5.47 11.91 19.54 92.47 51.67 -65.40 -38.89 7.92 0.13 91.95 1.79 1.03 5.23 89.92 1.88 0.03 0.06 0.05 37 L H H 107.60 2.63 12.58 16.24 92.79 51.83 -66.91 -37.04 10.58 0.19 89.23 1.98 1.30 7.53 83.40 5.53 0.08 0.11 0.07 38 S H H 89.48 0.98 12.33 12.88 94.88 52.15 -73.82 -29.02 16.95 0.19 82.85 2.05 2.02 13.06 78.29 4.29 0.09 0.09 0.10 39 T H H 95.05 1.75 10.90 13.18 100.43 38.50 -96.88 -7.60 38.91 0.42 60.67 4.59 7.74 27.47 56.27 3.34 0.15 0.15 0.30 40 G C T 58.93 1.58 11.36 13.77 98.37 -112.39 78.74 6.01 96.46 0.59 2.95 23.60 33.35 39.73 1.24 1.50 0.00 0.29 0.28 41 N C C 111.23 2.58 10.68 14.67 106.83 96.90 -97.07 82.15 95.26 1.08 3.66 60.52 25.12 9.55 1.36 2.27 0.00 0.48 0.70 42 S C C 61.59 6.71 8.60 16.84 109.38 153.32 -92.79 105.82 89.84 1.23 8.93 74.59 9.30 5.98 4.21 4.55 0.00 0.58 0.79 43 K C C 154.31 1.92 12.45 15.24 99.06 112.65 -86.21 -7.57 68.65 1.14 30.21 28.48 19.45 21.22 16.43 13.17 0.01 0.51 0.72 44 S C C 69.47 3.51 11.93 16.71 108.59 68.16 -87.66 93.89 61.48 2.97 35.54 27.17 14.66 20.41 20.36 14.53 0.06 1.60 1.22 45 F C C 108.86 6.64 9.96 18.06 106.92 66.72 -89.31 60.22 51.09 6.60 42.31 32.93 9.95 8.71 29.30 12.93 0.05 4.50 1.65 46 F H H 121.56 4.21 11.58 17.20 103.18 72.92 -80.66 -5.97 40.47 10.61 48.92 28.26 7.69 6.10 40.41 7.39 0.08 8.13 1.95 47 V H H 92.32 4.20 10.92 16.57 97.78 60.76 -74.71 -32.41 29.18 9.61 61.21 20.51 4.79 5.40 49.55 10.02 0.06 8.59 1.08 48 R H H 150.06 2.74 11.38 15.37 96.10 58.48 -70.93 -33.03 31.65 8.58 59.77 21.51 4.80 6.28 48.31 10.29 0.05 7.83 0.94 49 K H H 135.70 2.62 11.49 15.20 97.66 54.92 -78.95 -23.10 37.44 6.14 56.42 25.25 5.54 7.58 45.72 9.84 0.05 5.00 1.02 50 I H H 96.67 4.87 8.90 15.44 102.41 61.47 -86.20 -6.28 45.74 3.16 51.10 30.08 8.04 8.72 45.02 5.27 0.03 1.98 0.86 51 S C H 75.81 2.89 9.99 14.28 102.47 60.39 -81.99 -4.88 58.58 1.58 39.85 33.51 10.04 14.77 35.35 4.87 0.02 0.86 0.58 52 N C C 118.36 2.13 9.23 12.69 102.72 53.50 -87.60 13.88 62.92 1.42 35.67 31.69 12.63 18.92 28.52 6.88 0.02 0.72 0.62 53 Q C C 121.63 3.02 8.17 12.97 108.01 106.81 -87.15 98.11 62.06 2.59 35.35 35.16 13.12 14.10 25.80 9.36 0.03 1.45 0.98 54 T C C 103.72 2.01 7.91 11.45 108.96 79.98 -90.02 106.44 63.96 5.40 30.64 38.40 11.83 13.94 21.69 8.96 0.04 3.34 1.78 55 L C C 122.80 2.61 6.64 11.02 108.54 -155.40 -89.48 96.86 73.67 3.66 22.67 59.51 2.64 12.19 16.32 5.45 0.00 2.35 1.54 56 E C C 143.81 2.09 10.07 13.64 109.35 -149.08 -87.68 114.06 99.79 0.11 0.10 99.60 0.12 0.13 0.06 0.01 0.00 0.07 0.02