# 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 118.38 4.67 11.43 17.86 117.31 -149.15 -97.98 133.43 99.92 0.08 0.00 99.83 0.11 0.01 0.00 0.00 0.00 0.03 0.01 1 P C C 100.31 3.42 10.27 15.42 112.31 -116.57 -73.19 146.67 91.31 3.03 5.66 82.81 1.51 7.99 2.19 2.35 0.00 2.25 0.90 2 G C C 52.38 4.17 9.13 14.89 111.39 -122.97 -90.05 149.08 77.21 14.30 8.49 48.31 14.16 15.36 3.21 4.83 0.02 11.72 2.40 3 K C C 145.50 2.70 9.65 13.97 115.77 -143.94 -99.66 132.35 58.49 29.76 11.75 41.71 10.80 6.15 6.53 5.49 0.07 25.18 4.07 4 V C E 97.84 4.66 9.02 15.48 116.13 -153.73 -103.35 131.56 47.41 41.24 11.36 35.22 7.45 4.49 7.55 4.37 0.09 36.36 4.47 5 F C E 129.64 4.29 9.47 15.57 117.53 -162.35 -106.42 130.66 46.60 41.59 11.81 31.20 9.90 6.25 8.34 4.32 0.24 34.47 5.28 6 N C C 89.95 4.52 9.76 15.77 110.59 -139.81 -97.93 111.45 65.30 25.85 8.85 46.35 10.98 7.39 5.07 3.90 0.03 22.92 3.36 7 L C T 123.18 3.06 9.26 13.91 96.12 -137.64 -70.63 -23.55 71.25 8.47 20.28 19.10 19.69 34.19 6.86 11.82 0.13 6.12 2.09 8 K C T 157.13 1.33 9.74 11.72 100.57 55.20 -86.81 -1.35 71.47 7.54 20.99 15.94 19.23 37.87 5.99 13.36 0.12 5.10 2.40 9 K C T 152.28 1.89 8.97 12.04 105.31 42.51 -87.95 40.70 76.70 5.22 18.08 12.95 16.51 47.88 4.25 13.11 0.04 3.47 1.80 10 G C T 54.80 2.41 9.99 13.77 106.88 -82.05 86.10 8.57 88.18 5.44 6.38 20.17 19.54 49.02 1.41 4.67 0.00 4.18 1.00 11 G C C 44.48 4.47 9.62 15.68 116.51 135.57 -105.83 163.97 73.21 22.25 4.54 45.38 20.15 8.48 1.57 3.01 0.02 17.98 3.41 12 A C C 75.95 3.24 11.11 15.84 114.31 -112.42 -87.28 137.41 55.61 40.68 3.72 44.79 6.49 2.33 2.51 1.65 0.01 33.94 8.27 13 V C C 89.96 6.22 8.93 16.81 116.77 -149.07 -100.92 131.39 55.88 39.72 4.39 47.47 5.24 1.87 3.44 1.52 0.01 35.32 5.13 14 V C C 92.79 4.56 10.17 16.51 117.68 -158.63 -105.77 135.26 60.29 34.17 5.54 50.68 6.08 2.15 4.31 1.71 0.01 32.11 2.94 15 R C C 159.14 3.04 10.42 15.21 114.67 -138.10 -94.48 131.85 66.99 24.60 8.41 51.62 10.52 4.00 5.88 2.79 0.02 23.30 1.88 16 I C C 112.20 4.24 9.02 15.07 114.67 -146.18 -94.18 126.77 73.71 17.87 8.42 61.56 7.70 3.63 5.71 2.81 0.01 16.72 1.87 17 V C C 95.03 4.25 8.81 14.86 116.11 -156.20 -99.74 131.03 77.55 13.84 8.61 67.45 6.19 3.31 6.16 2.61 0.00 12.41 1.86 18 R C C 166.02 2.41 9.29 13.38 113.77 -150.07 -93.72 130.13 82.35 9.49 8.16 70.02 7.57 4.37 5.71 2.67 0.00 7.84 1.81 19 K C C 139.18 2.88 9.22 13.85 115.08 -139.01 -91.67 132.99 91.01 3.48 5.51 81.36 6.65 3.10 3.82 1.59 0.00 2.72 0.76 20 K C C 138.62 3.50 8.42 13.80 111.11 -135.14 -83.88 130.26 89.31 3.13 7.55 79.71 5.70 4.16 4.53 2.73 0.00 2.37 0.80 21 E C C 129.82 3.27 8.63 13.62 111.88 -143.47 -90.74 129.93 86.21 3.05 10.74 73.79 6.78 5.73 5.83 4.74 0.00 2.10 1.02 22 E C C 140.13 2.51 8.94 13.05 109.94 -129.00 -87.99 117.87 84.82 3.06 12.11 68.07 8.46 8.29 6.00 6.03 0.00 2.13 1.02 23 R C C 158.98 3.24 9.09 13.95 112.39 -145.01 -94.38 122.06 87.69 2.24 10.07 69.52 10.43 7.81 5.26 4.70 0.00 1.42 0.85 24 K C C 141.24 2.89 9.93 14.48 112.42 -145.97 -93.17 127.14 88.97 2.93 8.10 73.39 10.43 5.14 5.27 2.86 0.00 1.81 1.11 25 T C C 82.34 6.08 8.75 16.51 114.93 -144.50 -92.17 133.11 89.40 3.51 7.09 76.03 9.42 3.70 5.50 1.83 0.00 1.90 1.62 26 K C C 108.02 4.14 10.89 16.59 117.61 -136.32 -88.95 148.21 89.42 1.07 9.51 77.35 9.13 1.93 9.86 0.80 0.00 0.41 0.52 27 P H H 99.06 2.28 12.20 15.55 94.09 -114.70 -60.19 -37.42 25.48 0.34 74.18 12.06 3.85 9.99 70.55 3.23 0.01 0.17 0.13 28 H H H 114.94 3.86 12.85 17.72 94.11 53.72 -68.73 -34.01 22.41 0.29 77.30 10.37 2.97 9.33 73.68 3.37 0.01 0.15 0.12 29 Q H H 62.89 9.65 12.03 22.75 94.60 54.58 -68.44 -38.11 10.95 0.23 88.81 7.08 1.47 2.88 85.16 3.22 0.00 0.13 0.07 30 E H H 103.16 4.73 15.26 21.09 93.02 54.55 -65.45 -40.07 3.17 0.05 96.77 1.77 0.43 1.02 96.04 0.69 0.00 0.03 0.01 31 F H H 119.51 2.60 17.33 19.74 92.69 50.63 -65.78 -40.96 1.77 0.03 98.19 0.79 0.21 0.72 97.78 0.48 0.00 0.02 0.00 32 V H H 53.73 8.73 16.37 26.07 92.59 49.12 -65.75 -41.92 0.97 0.01 99.01 0.36 0.10 0.44 98.79 0.30 0.00 0.01 0.00 33 K H H 70.78 11.76 16.09 28.29 92.22 51.43 -63.96 -40.91 0.73 0.01 99.27 0.20 0.07 0.37 99.14 0.21 0.00 0.00 0.00 34 S H H 52.42 4.22 19.04 23.76 92.13 50.99 -65.04 -40.28 1.20 0.01 98.79 0.25 0.10 0.71 98.65 0.28 0.00 0.00 0.00 35 I H H 74.12 4.95 19.14 24.62 92.26 50.01 -65.18 -42.09 1.68 0.02 98.29 0.29 0.17 1.10 98.07 0.35 0.01 0.01 0.00 36 I H H 35.63 13.27 14.91 29.15 92.47 49.48 -65.50 -41.96 2.83 0.08 97.10 0.52 0.39 1.87 96.74 0.40 0.02 0.03 0.02 37 Q H H 78.25 9.56 15.45 25.77 92.47 50.60 -64.71 -40.12 4.57 0.11 95.32 0.88 0.58 3.10 94.57 0.76 0.03 0.05 0.03 38 E H H 133.09 1.95 17.75 19.51 94.01 46.16 -71.20 -37.04 8.16 0.08 91.76 0.67 0.74 6.98 90.50 0.97 0.06 0.04 0.03 39 C H H 72.37 6.17 16.04 22.63 99.56 36.50 -85.90 -36.86 20.38 0.09 79.53 0.66 1.67 18.39 78.02 1.05 0.12 0.03 0.06 40 T H H 53.08 10.11 14.26 25.14 101.76 23.36 -105.08 -13.71 36.03 0.30 63.67 2.20 7.70 25.96 62.65 1.07 0.13 0.08 0.22 41 G C S 41.42 4.81 17.57 23.40 98.31 -118.13 82.01 5.03 97.92 0.62 1.47 35.96 48.07 13.97 0.65 0.76 0.00 0.28 0.31 42 M C C 61.19 12.27 13.67 26.67 123.32 99.61 -105.94 147.77 95.01 2.58 2.41 60.59 29.66 4.37 1.39 0.91 0.00 0.85 2.22 43 A C C 32.46 9.52 16.35 27.46 116.84 -117.71 -76.49 156.11 92.47 0.33 7.19 79.34 10.48 1.53 7.89 0.43 0.00 0.09 0.26 44 P H H 69.90 7.37 18.07 26.59 92.45 -109.63 -58.62 -36.58 16.30 0.07 83.63 2.76 2.62 11.00 80.96 2.56 0.03 0.03 0.05 45 Y H H 87.81 11.68 18.82 30.58 92.43 53.28 -65.38 -37.79 11.24 0.07 88.69 1.72 1.26 8.25 85.78 2.89 0.03 0.03 0.04 46 E H H 50.94 14.98 18.15 32.83 92.65 50.92 -65.82 -39.10 3.96 0.03 96.01 1.31 0.46 2.07 93.94 2.20 0.00 0.01 0.01 47 M H H 74.89 8.72 20.35 29.54 91.91 52.13 -64.93 -40.89 0.74 0.00 99.26 0.22 0.07 0.33 99.03 0.36 0.00 0.00 0.00 48 H H H 82.98 7.73 22.01 30.07 91.89 50.61 -64.91 -41.33 0.42 0.00 99.58 0.09 0.03 0.23 99.40 0.25 0.00 0.00 0.00 49 I H H 20.59 17.55 18.64 36.33 92.18 50.52 -64.08 -42.97 0.27 0.00 99.72 0.04 0.02 0.17 99.54 0.24 0.00 0.00 0.00 50 I H H 42.21 12.41 20.09 33.11 91.40 50.52 -63.22 -42.53 0.20 0.00 99.80 0.02 0.01 0.13 99.66 0.18 0.00 0.00 0.00 51 E H H 82.50 4.55 22.49 27.02 91.55 50.60 -63.95 -41.79 0.42 0.00 99.58 0.03 0.02 0.31 99.30 0.34 0.00 0.00 0.00 52 L H H 33.32 10.82 17.91 30.32 91.61 50.67 -64.38 -41.57 0.80 0.00 99.19 0.05 0.04 0.65 98.50 0.77 0.00 0.00 0.00 53 L H H 28.26 15.62 14.44 30.59 91.91 50.98 -65.47 -39.55 3.22 0.01 96.78 0.23 0.20 2.61 95.58 1.37 0.00 0.00 0.00 54 R H H 142.08 4.12 17.60 22.73 92.19 50.18 -67.67 -36.09 14.00 0.03 85.98 0.72 0.85 12.34 84.67 1.38 0.02 0.01 0.02 55 M H H 111.93 3.22 15.76 19.41 96.19 44.39 -83.38 -22.00 40.65 0.23 59.12 3.32 5.95 30.74 58.01 1.68 0.06 0.07 0.17 56 N C T 71.82 9.30 11.69 21.73 104.62 42.79 -99.58 46.55 78.12 0.62 21.26 29.42 13.06 35.19 19.18 2.50 0.00 0.22 0.43 57 K C C 160.12 2.15 15.44 18.61 96.27 -144.90 28.59 18.97 92.68 0.59 6.73 43.43 25.90 23.52 4.46 2.04 0.00 0.22 0.43 58 D C C 57.85 9.32 11.94 22.83 107.26 130.71 -89.08 104.37 94.00 0.57 5.43 80.43 8.34 5.19 4.17 1.23 0.00 0.20 0.45 59 R H H 145.72 5.33 15.15 22.48 94.33 -171.78 -67.80 -27.98 12.86 0.06 87.08 6.28 2.76 3.45 86.61 0.85 0.00 0.02 0.03 60 H H H 107.55 3.24 19.68 22.89 92.06 58.61 -64.71 -40.94 2.85 0.01 97.14 0.59 0.34 1.65 96.70 0.71 0.00 0.00 0.00 61 A H H 14.99 14.38 15.98 31.56 92.06 50.75 -64.25 -41.93 1.26 0.01 98.74 0.34 0.12 0.66 97.99 0.88 0.00 0.00 0.00 62 L H H 28.06 15.56 16.12 32.18 91.60 51.51 -63.28 -41.75 0.46 0.00 99.54 0.12 0.04 0.22 99.18 0.44 0.00 0.00 0.00 63 R H H 127.86 2.71 23.19 25.08 91.67 50.58 -64.20 -42.00 0.47 0.00 99.53 0.09 0.03 0.26 99.39 0.22 0.00 0.00 0.00 64 Y H H 80.81 6.21 20.96 27.93 91.80 49.28 -64.22 -42.52 0.62 0.00 99.38 0.09 0.04 0.38 99.23 0.25 0.00 0.00 0.00 65 A H H 6.79 18.61 13.89 33.40 91.47 51.21 -63.74 -42.26 0.70 0.00 99.29 0.11 0.06 0.41 99.28 0.14 0.00 0.00 0.00 66 K H H 85.91 10.41 16.22 27.21 91.75 51.75 -63.60 -40.07 0.93 0.00 99.07 0.11 0.07 0.60 99.04 0.18 0.00 0.00 0.00 67 K H H 151.80 1.15 18.89 18.64 92.19 50.32 -66.27 -38.29 1.77 0.00 98.23 0.09 0.09 1.45 98.03 0.33 0.00 0.00 0.00 68 R H H 128.04 5.29 16.67 22.91 96.74 40.47 -79.75 -37.46 4.76 0.01 95.23 0.13 0.24 4.33 94.91 0.37 0.01 0.00 0.00 69 L H H 53.01 11.82 12.06 24.58 101.32 29.25 -102.69 -16.15 14.00 0.05 85.95 0.94 2.23 10.22 86.23 0.31 0.02 0.01 0.03 70 G C S 50.60 2.12 17.13 19.25 99.71 -124.15 79.31 -2.81 99.08 0.21 0.71 34.33 56.16 8.67 0.39 0.23 0.00 0.08 0.14 71 N C S 70.86 3.40 17.98 21.72 134.87 30.97 -142.99 162.41 97.40 1.21 1.39 39.04 56.89 1.34 1.21 0.20 0.00 0.22 1.10 72 I H H 87.41 10.70 12.35 23.82 91.88 -110.56 -61.22 -36.10 7.31 0.04 92.66 1.68 3.70 2.17 91.98 0.44 0.01 0.01 0.02 73 K H H 146.16 1.19 18.85 18.64 91.61 54.20 -63.14 -41.73 1.87 0.00 98.12 0.23 0.25 1.24 97.86 0.41 0.00 0.00 0.00 74 R H H 109.08 4.15 18.74 23.39 92.17 47.45 -66.11 -39.91 0.87 0.00 99.13 0.16 0.09 0.53 98.71 0.50 0.00 0.00 0.00 75 A H H 7.54 17.19 12.21 30.47 91.20 51.99 -62.76 -42.91 0.35 0.00 99.65 0.07 0.03 0.19 99.53 0.19 0.00 0.00 0.00 76 K H H 102.51 5.21 20.37 26.20 91.81 50.67 -63.84 -41.44 0.27 0.00 99.73 0.04 0.02 0.14 99.72 0.08 0.00 0.00 0.00 77 A H H 57.34 2.14 21.73 22.37 91.46 50.03 -64.03 -42.09 0.27 0.00 99.73 0.03 0.01 0.15 99.75 0.05 0.00 0.00 0.00 78 K H H 69.49 10.63 18.36 29.58 92.42 49.44 -65.69 -40.51 0.25 0.00 99.75 0.03 0.01 0.14 99.77 0.04 0.00 0.00 0.00 79 R H H 75.43 14.72 16.63 31.02 91.59 52.13 -63.07 -41.85 0.17 0.00 99.83 0.02 0.01 0.09 99.85 0.03 0.00 0.00 0.00 80 D H H 90.18 2.02 22.05 22.72 91.66 50.10 -64.26 -41.12 0.18 0.00 99.82 0.02 0.01 0.11 99.84 0.03 0.00 0.00 0.00 81 Q H H 95.54 3.26 21.04 24.02 91.80 49.31 -65.22 -41.20 0.30 0.00 99.70 0.02 0.01 0.20 99.72 0.04 0.00 0.00 0.00 82 L H H 26.01 14.91 15.40 31.27 92.00 50.14 -64.72 -41.05 0.43 0.00 99.57 0.05 0.02 0.27 99.60 0.06 0.00 0.00 0.00 83 S H H 41.76 6.91 17.49 25.81 91.71 52.32 -63.26 -40.77 0.52 0.00 99.48 0.08 0.03 0.30 99.51 0.09 0.00 0.00 0.00 84 V H H 81.53 1.91 19.20 19.79 92.12 50.26 -64.44 -41.59 0.58 0.00 99.41 0.07 0.03 0.38 99.36 0.16 0.00 0.00 0.00 85 Y H H 89.08 6.42 15.66 23.59 92.24 50.40 -64.84 -41.67 0.65 0.00 99.35 0.08 0.04 0.43 99.12 0.34 0.00 0.00 0.00 86 A H H 38.54 11.03 11.64 23.69 92.32 51.94 -65.50 -36.75 1.99 0.00 98.00 0.19 0.12 1.44 97.49 0.76 0.00 0.00 0.00 87 R H H 169.04 1.66 13.69 15.91 92.59 53.96 -67.95 -28.91 17.38 0.02 82.60 0.66 0.65 15.64 81.91 1.11 0.01 0.00 0.01 88 N H H 122.88 1.32 12.48 13.86 96.33 53.01 -82.64 -9.80 49.66 0.06 50.29 6.67 0.86 38.94 52.38 1.08 0.00 0.02 0.04 89 I C C 83.40 10.12 9.89 20.52 103.87 87.02 -79.25 31.34 99.91 0.03 0.06 99.74 0.10 0.10 0.05 0.00 0.00 0.01 0.01