# 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 88.76 1.96 11.64 14.85 115.95 -156.76 -101.20 135.51 99.86 0.13 0.01 99.82 0.07 0.02 0.00 0.00 0.00 0.07 0.01 1 V C C 104.25 4.49 7.30 13.81 117.45 -157.92 -106.06 129.60 85.52 12.80 1.68 83.53 0.96 1.44 0.69 0.57 0.00 10.16 2.66 2 A C C 88.20 1.48 9.36 12.20 116.60 -148.66 -96.33 133.43 81.81 16.33 1.86 68.24 8.95 3.73 0.64 1.23 0.00 14.19 3.02 3 L C C 122.48 3.73 7.30 13.17 116.24 -152.07 -99.60 128.62 83.52 15.24 1.24 63.34 17.43 2.53 0.47 0.84 0.00 11.84 3.54 4 V C C 102.43 3.00 9.20 14.21 118.69 -157.82 -103.85 134.30 91.62 8.02 0.36 75.48 15.59 0.77 0.14 0.22 0.00 6.58 1.21 5 P C C 107.67 2.07 11.00 14.59 113.35 -109.59 -69.30 143.44 94.31 4.51 1.18 85.15 7.20 2.11 0.38 0.71 0.00 3.53 0.93 6 H C C 122.14 6.03 7.43 15.14 113.47 -132.67 -90.74 127.04 87.07 10.08 2.85 76.94 6.69 2.72 1.23 1.55 0.00 5.06 5.81 7 V C C 114.97 2.16 9.49 13.11 110.45 -151.42 -89.60 121.72 83.36 6.97 9.67 45.32 14.34 24.35 2.48 6.83 0.01 4.15 2.53 8 G C C 56.73 2.32 9.79 13.43 106.48 15.24 61.46 11.67 84.97 3.43 11.60 34.46 18.46 32.80 2.41 8.61 0.00 1.85 1.40 9 M C T 131.61 3.11 8.80 13.70 105.61 94.79 -91.27 36.86 82.97 2.95 14.08 30.46 20.75 32.47 2.95 10.47 0.01 1.51 1.38 10 G C C 57.86 2.05 11.35 14.42 103.16 -41.21 77.34 6.01 84.97 4.11 10.92 34.67 21.40 29.82 2.48 7.83 0.01 2.23 1.55 11 L C C 98.35 5.64 8.64 16.10 112.67 120.52 -90.46 121.55 79.99 9.60 10.41 58.63 13.15 8.03 4.07 6.38 0.01 6.04 3.69 12 E C C 130.03 3.50 11.24 16.50 114.79 -150.39 -95.64 128.13 79.02 12.34 8.65 58.06 13.35 7.06 4.63 4.20 0.01 7.97 4.70 13 T C C 77.93 5.46 10.14 17.32 119.24 -157.10 -105.31 147.94 81.70 8.57 9.74 57.16 16.05 8.33 5.26 4.57 0.01 5.36 3.24 14 A C C 76.65 4.38 10.35 16.41 102.17 -118.44 -73.91 -8.51 79.58 2.91 17.50 29.15 22.99 28.74 7.70 8.64 0.02 1.59 1.16 15 T C T 96.36 3.03 11.37 15.76 102.86 64.52 -86.90 -1.81 79.32 2.45 18.23 27.80 23.18 29.59 7.95 9.05 0.02 1.23 1.19 16 E C C 112.31 5.28 10.96 17.83 109.42 94.69 -86.90 104.55 75.88 3.77 20.35 43.54 21.86 11.06 9.64 10.21 0.01 1.91 1.77 17 T C C 86.29 4.45 12.58 18.34 102.33 71.36 -83.46 -10.23 70.03 6.56 23.41 43.18 14.79 12.47 10.11 13.07 0.03 3.87 2.48 18 W C C 138.49 6.67 12.04 19.95 101.28 57.86 -79.94 -16.46 67.22 9.36 23.42 31.38 17.90 19.44 9.40 12.97 0.11 5.33 3.47 19 M C C 95.78 7.97 11.97 21.04 104.12 57.43 -89.24 34.59 70.16 9.62 20.22 36.87 18.65 15.91 8.99 10.46 0.09 5.36 3.67 20 S C C 54.89 4.76 14.07 20.10 118.63 120.13 -95.11 161.70 82.93 6.04 11.02 52.35 22.92 7.54 7.95 3.36 0.01 2.87 3.00 21 S C H 73.91 4.75 13.16 19.33 96.99 -102.37 -66.95 -33.74 55.48 0.93 43.59 10.61 22.43 23.57 37.66 4.69 0.12 0.36 0.55 22 E H H 133.66 1.89 15.68 17.52 95.86 50.39 -71.18 -33.66 45.53 0.47 53.99 6.70 10.64 28.51 49.46 4.07 0.12 0.19 0.30 23 G H H 22.90 6.62 14.50 23.04 94.60 51.42 -66.71 -38.85 35.56 0.89 63.55 15.96 7.48 14.13 57.86 3.68 0.05 0.40 0.43 24 A H H 26.81 13.42 12.92 27.06 93.17 55.85 -63.39 -41.51 7.43 0.15 92.42 4.02 1.22 2.64 90.81 1.18 0.01 0.08 0.05 25 W H H 134.44 5.65 17.88 24.44 92.39 51.39 -65.33 -39.98 2.40 0.08 97.51 1.08 0.35 1.09 96.75 0.65 0.00 0.06 0.01 26 K H H 116.36 2.27 20.88 22.14 92.21 50.40 -65.32 -41.36 1.12 0.03 98.85 0.44 0.14 0.54 98.47 0.39 0.00 0.02 0.00 27 H H H 55.26 11.02 17.82 29.79 92.35 49.47 -65.22 -41.68 0.77 0.02 99.22 0.24 0.08 0.40 99.07 0.20 0.00 0.01 0.00 28 A H H 21.53 14.99 16.37 31.85 91.96 51.00 -63.76 -41.54 0.35 0.00 99.65 0.08 0.03 0.18 99.63 0.08 0.00 0.00 0.00 29 Q H H 95.23 3.63 21.25 24.72 91.80 50.98 -64.04 -40.66 0.30 0.00 99.70 0.05 0.01 0.17 99.70 0.06 0.00 0.00 0.00 30 R H H 118.01 3.79 21.28 25.01 91.83 50.03 -65.04 -41.01 0.35 0.00 99.65 0.05 0.02 0.21 99.66 0.06 0.00 0.00 0.00 31 I H H 28.24 15.93 17.07 33.28 92.07 49.45 -64.71 -42.45 0.34 0.00 99.66 0.05 0.02 0.19 99.69 0.05 0.00 0.00 0.00 32 E H H 64.20 11.78 18.07 30.31 91.68 51.26 -63.29 -41.54 0.73 0.00 99.27 0.11 0.04 0.43 99.34 0.08 0.00 0.00 0.00 33 T H H 72.63 2.25 20.97 21.98 91.66 50.05 -64.34 -41.66 1.66 0.00 98.34 0.16 0.09 1.25 98.30 0.19 0.00 0.00 0.00 34 W H H 87.44 7.25 17.64 26.23 92.34 49.57 -65.47 -41.40 1.53 0.00 98.46 0.12 0.10 1.22 97.84 0.70 0.00 0.00 0.00 35 I H H 28.10 16.54 12.57 29.34 92.21 49.71 -65.86 -39.40 2.11 0.01 97.89 0.14 0.12 1.75 95.86 2.11 0.00 0.00 0.00 36 L H H 99.76 4.94 15.98 21.89 92.33 50.06 -68.95 -32.50 7.28 0.00 92.71 0.18 0.27 7.08 90.94 1.52 0.01 0.00 0.00 37 R H H 168.05 1.37 16.78 17.31 94.49 45.95 -79.13 -26.67 17.19 0.02 82.79 0.45 1.34 15.51 81.81 0.84 0.03 0.00 0.01 38 H C C 78.09 7.92 12.42 21.96 111.34 31.71 -129.20 82.11 99.53 0.12 0.35 78.04 21.02 0.41 0.32 0.05 0.00 0.03 0.13 39 P H H 77.81 7.98 13.67 23.39 93.78 176.70 -61.87 -32.97 32.56 0.05 67.38 2.51 1.51 27.52 61.66 6.72 0.01 0.02 0.04 40 G H H 40.31 4.13 18.95 23.68 91.87 55.71 -63.56 -35.65 23.17 0.03 76.79 1.21 1.09 20.44 72.11 5.07 0.02 0.02 0.03 41 F H H 61.63 11.83 18.36 30.78 92.12 54.09 -65.65 -38.56 4.27 0.04 95.70 1.22 0.46 2.40 92.02 3.87 0.00 0.02 0.01 42 T H H 20.59 18.53 16.63 35.00 91.34 52.42 -62.42 -42.72 1.00 0.01 98.99 0.37 0.11 0.47 98.22 0.83 0.00 0.01 0.00 43 I H H 86.44 6.16 23.74 29.97 91.68 49.91 -63.97 -42.20 0.27 0.00 99.73 0.06 0.02 0.15 99.51 0.27 0.00 0.00 0.00 44 M H H 87.29 5.20 24.82 30.20 91.50 49.41 -64.14 -42.25 0.14 0.00 99.86 0.02 0.01 0.08 99.81 0.09 0.00 0.00 0.00 45 A H H 11.54 18.81 19.68 38.59 91.05 50.68 -63.57 -42.41 0.11 0.00 99.89 0.01 0.00 0.07 99.87 0.04 0.00 0.00 0.00 46 A H H 24.55 16.04 20.80 36.53 91.26 51.81 -62.80 -42.34 0.13 0.00 99.87 0.01 0.00 0.09 99.86 0.04 0.00 0.00 0.00 47 I H H 85.48 4.60 25.45 29.83 91.36 49.96 -63.92 -42.70 0.23 0.00 99.77 0.01 0.01 0.17 99.74 0.06 0.00 0.00 0.00 48 L H H 51.97 10.41 22.81 33.60 91.60 49.53 -64.36 -42.15 0.35 0.00 99.65 0.02 0.02 0.25 99.55 0.15 0.00 0.00 0.00 49 A H H 10.04 20.05 16.73 36.83 91.30 52.00 -63.14 -41.42 0.61 0.00 99.39 0.04 0.03 0.47 98.77 0.69 0.00 0.00 0.00 50 Y H H 105.36 10.58 19.93 30.59 91.63 51.61 -65.75 -34.36 2.43 0.00 97.57 0.08 0.09 2.27 95.67 1.88 0.00 0.00 0.00 51 T H H 83.06 4.48 21.14 25.58 92.80 51.44 -74.28 -26.73 7.15 0.01 92.84 0.20 0.30 6.82 91.40 1.27 0.01 0.00 0.00 52 I H H 65.85 11.27 16.70 28.42 98.26 50.53 -87.47 -17.40 22.39 0.22 77.39 2.40 3.70 16.79 75.58 1.21 0.10 0.07 0.16 53 G C C 25.65 12.68 14.12 26.93 118.90 74.35 67.65 155.45 96.20 1.32 2.48 77.61 8.84 9.55 2.10 0.52 0.00 0.62 0.76 54 T C C 85.19 6.19 16.07 23.42 104.53 -144.82 -104.43 -10.01 96.34 2.77 0.89 57.38 36.32 2.98 0.46 0.37 0.00 1.07 1.42 55 T C S 65.37 3.92 17.44 21.84 126.18 33.58 -117.09 158.66 96.52 2.33 1.15 47.70 47.73 1.31 0.83 0.26 0.00 0.61 1.55 56 H H H 119.27 6.96 13.54 22.01 92.38 -115.27 -61.15 -37.16 8.09 0.04 91.87 2.02 3.28 3.12 90.94 0.59 0.01 0.01 0.03 57 F H H 136.23 2.29 17.62 19.88 91.79 53.04 -63.69 -41.06 3.00 0.01 96.99 0.55 0.38 1.85 96.65 0.56 0.00 0.00 0.00 58 Q H H 59.45 9.99 16.63 27.71 92.25 48.45 -66.58 -40.22 1.22 0.01 98.77 0.38 0.13 0.65 98.36 0.48 0.00 0.00 0.00 59 R H H 54.61 15.96 15.78 31.64 91.72 52.08 -63.33 -42.06 0.21 0.00 99.78 0.05 0.02 0.10 99.74 0.08 0.00 0.00 0.00 60 A H H 46.68 6.33 20.38 27.44 91.66 50.78 -63.74 -41.61 0.07 0.00 99.93 0.01 0.00 0.04 99.93 0.02 0.00 0.00 0.00 61 L H H 77.61 5.06 22.10 27.32 91.80 50.01 -64.37 -42.38 0.03 0.00 99.97 0.00 0.00 0.02 99.97 0.01 0.00 0.00 0.00 62 I H H 29.37 16.38 18.92 35.40 91.90 49.16 -64.32 -43.02 0.02 0.00 99.98 0.00 0.00 0.01 99.98 0.00 0.00 0.00 0.00 63 F H H 57.74 14.40 19.53 33.75 92.00 50.37 -63.16 -42.30 0.02 0.00 99.97 0.00 0.00 0.02 99.97 0.01 0.00 0.00 0.00 64 I H H 87.10 4.43 22.27 26.61 91.64 50.21 -63.77 -42.65 0.04 0.00 99.96 0.00 0.00 0.02 99.96 0.01 0.00 0.00 0.00 65 L H H 65.85 8.20 20.66 29.37 91.95 49.15 -65.08 -42.04 0.07 0.00 99.93 0.00 0.00 0.05 99.91 0.03 0.00 0.00 0.00 66 L H H 31.52 17.35 17.18 34.42 92.13 49.71 -65.40 -41.50 0.20 0.00 99.80 0.01 0.00 0.16 99.68 0.15 0.00 0.00 0.00 67 T H H 57.22 9.74 18.51 28.80 91.87 50.93 -65.02 -37.45 1.97 0.00 98.03 0.03 0.05 1.96 97.34 0.63 0.00 0.00 0.00 68 A H H 66.31 3.56 19.64 23.10 92.42 53.47 -68.68 -30.88 15.71 0.01 84.28 0.24 0.43 15.87 82.31 1.14 0.01 0.00 0.01 69 V H H 58.54 9.96 16.12 26.85 97.61 46.85 -85.61 -23.95 29.38 0.11 70.51 1.25 2.64 25.82 68.09 1.97 0.09 0.04 0.09 70 A H G 29.78 15.46 11.88 27.12 102.77 79.50 -68.89 -40.36 32.21 0.61 67.17 14.42 6.35 11.31 26.22 41.10 0.02 0.32 0.27 71 P H G 83.88 4.14 15.61 20.59 96.43 50.77 -67.62 -24.51 31.26 0.59 68.15 10.79 4.17 15.35 22.27 46.86 0.01 0.35 0.22 72 S H G 77.68 3.28 13.31 17.67 97.07 56.53 -78.85 -12.38 31.24 1.10 67.67 11.47 4.72 14.98 20.08 47.71 0.02 0.65 0.37 73 M C C 101.18 7.89 9.55 18.49 102.91 73.65 -84.99 4.07 62.11 2.88 35.01 47.47 3.74 12.93 14.74 18.06 0.00 1.58 1.48 74 T C C 90.07 5.35 12.84 19.64 110.04 97.10 -92.25 105.69 99.88 0.09 0.04 99.77 0.10 0.06 0.02 0.00 0.00 0.04 0.01