# 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 129.00 3.50 10.93 16.27 116.45 -164.72 -100.38 132.06 99.80 0.17 0.03 99.60 0.19 0.08 0.01 0.00 0.00 0.09 0.03 1 G C C 51.00 3.23 9.09 14.12 118.84 -154.42 -104.45 167.31 95.17 1.24 3.59 88.00 1.81 5.96 1.31 1.62 0.00 0.70 0.60 2 S C C 88.52 2.03 8.41 11.99 110.33 -124.38 -90.71 121.06 86.73 1.73 11.55 56.28 14.06 16.56 3.94 7.36 0.00 0.91 0.90 3 S C C 84.68 2.28 8.23 12.14 110.92 -149.28 -92.70 120.53 78.72 1.83 19.45 45.50 16.40 17.04 7.37 11.79 0.01 0.88 1.01 4 H C C 137.74 2.86 8.36 12.97 109.41 -159.15 -91.35 105.52 70.14 1.99 27.87 42.27 14.11 13.71 12.78 15.06 0.01 0.95 1.10 5 H C C 132.11 3.19 8.88 13.80 110.67 83.17 -92.25 114.74 66.99 2.19 30.82 42.71 11.69 12.34 15.92 15.10 0.01 1.10 1.13 6 H C C 130.05 3.35 9.29 14.30 109.61 61.57 -92.34 101.77 65.40 2.56 32.04 42.47 10.85 11.86 17.29 14.94 0.01 1.33 1.25 7 H C C 129.31 3.34 9.56 14.53 109.66 56.38 -91.43 101.70 66.05 2.92 31.03 41.66 11.32 12.94 17.28 13.84 0.01 1.54 1.40 8 H C C 127.57 3.66 9.56 14.86 108.19 53.49 -90.28 84.37 68.95 3.56 27.50 42.71 12.21 14.01 15.53 11.91 0.02 1.89 1.72 9 H C C 129.13 3.79 9.08 14.58 105.97 95.59 -88.52 47.89 73.48 3.78 22.74 43.87 13.99 15.71 12.76 9.80 0.02 1.97 1.87 10 S C C 84.04 2.49 9.30 13.26 104.67 100.47 -86.91 22.59 78.40 3.34 18.26 44.13 15.45 19.18 8.26 9.56 0.01 1.69 1.72 11 S C T 87.67 1.91 9.65 12.68 103.43 63.45 -89.67 15.00 85.42 1.73 12.86 24.75 19.61 41.81 4.12 7.92 0.01 0.87 0.91 12 G C T 53.53 2.68 10.60 14.79 108.45 -87.07 82.95 13.05 90.37 2.57 7.06 29.02 23.44 38.44 1.45 5.30 0.00 1.43 0.92 13 L C C 113.50 3.47 9.81 15.03 112.39 120.68 -91.21 123.34 85.19 11.03 3.77 58.05 20.25 6.55 1.21 2.76 0.00 6.07 5.10 14 V C C 81.88 6.28 9.28 17.40 117.27 -150.39 -99.91 130.37 88.14 10.77 1.09 65.09 21.85 1.66 0.52 0.61 0.00 7.07 3.21 15 P C C 80.37 4.58 10.86 17.22 112.45 -111.14 -67.26 146.96 88.10 7.98 3.92 74.10 8.07 5.63 1.75 2.08 0.00 6.07 2.30 16 R C T 176.44 2.19 10.61 14.36 109.67 -113.03 -79.74 129.05 79.19 4.42 16.39 30.87 15.70 33.79 7.66 7.63 0.04 2.52 1.79 17 G C T 55.46 1.94 11.49 14.22 108.95 24.34 87.04 -28.79 76.16 1.61 22.23 20.27 18.41 38.39 11.16 9.99 0.05 0.81 0.93 18 S C C 71.87 3.83 9.88 15.21 104.11 39.73 -82.01 6.43 60.94 2.00 37.06 24.55 16.21 21.28 22.11 13.74 0.08 0.92 1.11 19 H C H 132.95 3.20 10.84 15.35 100.77 55.52 -80.49 -10.40 51.34 4.11 44.55 23.62 12.21 17.60 31.11 11.34 0.22 2.17 1.71 20 M H H 114.34 4.07 11.55 16.91 102.63 61.36 -83.52 -6.42 46.76 5.57 47.67 27.39 10.55 11.20 37.20 8.35 0.15 3.18 1.96 21 T C H 74.98 5.37 11.72 18.62 106.43 61.26 -85.74 -10.07 51.42 3.41 45.17 33.73 10.29 8.48 40.18 4.29 0.04 1.77 1.21 22 N C H 85.71 4.58 13.29 19.05 105.38 56.09 -80.76 -26.51 49.22 1.68 49.09 34.14 8.31 7.17 46.23 2.74 0.01 0.76 0.64 23 A H H 68.67 3.39 13.51 17.91 93.93 -70.21 -65.30 -36.39 12.69 0.29 87.03 5.68 3.03 5.42 82.37 3.19 0.05 0.14 0.12 24 A H H 63.99 2.44 14.60 17.43 93.00 52.86 -65.69 -39.86 8.23 0.21 91.56 2.95 1.44 4.40 87.08 3.89 0.04 0.13 0.07 25 L H H 78.82 4.82 13.32 19.60 92.70 49.85 -66.56 -39.29 8.39 0.35 91.26 3.41 1.42 4.25 86.15 4.39 0.04 0.23 0.11 26 L H H 85.63 4.41 14.13 19.80 92.48 50.76 -65.65 -40.37 9.72 0.42 89.86 3.94 1.74 4.89 85.95 3.03 0.06 0.24 0.16 27 L H H 101.92 2.04 16.01 17.77 92.91 49.50 -65.90 -39.72 13.19 0.34 86.47 3.73 2.18 7.95 83.62 2.11 0.08 0.16 0.16 28 G H H 35.05 3.60 15.08 19.62 93.31 49.37 -65.75 -39.68 17.19 0.19 82.62 4.43 2.44 10.63 80.56 1.71 0.03 0.08 0.11 29 E H H 101.45 3.81 15.24 19.94 92.81 51.42 -66.29 -39.41 10.04 0.07 89.89 2.42 1.51 6.08 88.74 1.17 0.02 0.03 0.04 30 G H H 34.64 3.34 15.24 19.50 92.54 51.70 -63.83 -41.93 6.50 0.03 93.46 1.61 0.83 3.80 92.91 0.80 0.01 0.01 0.02 31 F H H 117.14 2.35 15.85 18.24 92.27 49.37 -65.33 -40.92 1.78 0.01 98.21 0.54 0.20 0.91 97.98 0.36 0.00 0.00 0.00 32 T H H 70.88 3.19 15.43 19.33 92.01 50.21 -64.84 -41.46 0.58 0.00 99.41 0.17 0.05 0.29 99.33 0.16 0.00 0.00 0.00 33 L H H 93.23 2.77 15.75 18.87 92.12 49.93 -65.07 -41.18 0.32 0.00 99.68 0.07 0.02 0.18 99.63 0.10 0.00 0.00 0.00 34 M H H 105.18 2.48 15.73 18.36 92.10 50.26 -64.78 -41.52 0.35 0.00 99.65 0.06 0.02 0.21 99.62 0.08 0.00 0.00 0.00 35 F H H 117.46 2.52 15.88 18.56 92.14 48.93 -65.13 -41.69 0.27 0.00 99.73 0.03 0.01 0.17 99.72 0.06 0.00 0.00 0.00 36 L H H 92.06 2.42 16.32 18.78 91.87 49.64 -64.61 -41.61 0.26 0.00 99.74 0.03 0.01 0.17 99.73 0.05 0.00 0.00 0.00 37 G H H 34.08 3.00 15.78 19.38 91.71 50.29 -63.71 -41.89 0.61 0.00 99.39 0.07 0.03 0.42 99.41 0.07 0.00 0.00 0.00 38 M H H 99.15 2.71 16.40 19.26 91.99 49.62 -65.17 -40.54 0.45 0.00 99.55 0.05 0.02 0.30 99.57 0.06 0.00 0.00 0.00 39 G H H 34.38 3.14 15.62 19.58 91.75 50.96 -63.94 -41.40 0.43 0.00 99.57 0.07 0.03 0.27 99.59 0.05 0.00 0.00 0.00 40 F H H 118.37 2.09 16.57 18.28 92.10 49.66 -65.09 -41.41 0.14 0.00 99.86 0.02 0.01 0.09 99.86 0.03 0.00 0.00 0.00 41 V H H 79.05 2.60 16.04 18.71 91.93 49.59 -63.85 -42.62 0.07 0.00 99.93 0.01 0.00 0.04 99.93 0.01 0.00 0.00 0.00 42 L H H 91.30 2.48 15.89 18.48 91.93 49.23 -64.40 -41.45 0.06 0.00 99.94 0.01 0.00 0.04 99.94 0.01 0.00 0.00 0.00 43 A H H 57.27 2.22 15.48 17.80 91.59 50.42 -63.73 -41.65 0.06 0.00 99.94 0.00 0.00 0.04 99.94 0.01 0.00 0.00 0.00 44 F H H 116.90 2.01 15.90 17.57 91.95 49.82 -64.55 -41.45 0.06 0.00 99.94 0.00 0.00 0.04 99.94 0.01 0.00 0.00 0.00 45 L H H 88.07 2.96 15.11 18.47 91.95 50.24 -64.35 -41.62 0.06 0.00 99.94 0.00 0.00 0.04 99.95 0.01 0.00 0.00 0.00 46 F H H 117.90 2.13 15.54 17.62 91.88 50.05 -64.62 -41.43 0.04 0.00 99.96 0.00 0.00 0.03 99.96 0.01 0.00 0.00 0.00 47 L H H 96.47 1.78 15.89 17.10 91.88 49.83 -64.57 -41.33 0.03 0.00 99.97 0.00 0.00 0.02 99.97 0.01 0.00 0.00 0.00 48 L H H 88.92 2.77 15.39 18.36 92.04 49.32 -64.76 -41.30 0.04 0.00 99.96 0.00 0.00 0.03 99.96 0.01 0.00 0.00 0.00 49 I H H 87.07 3.14 15.14 18.85 91.91 49.67 -64.13 -42.15 0.06 0.00 99.94 0.00 0.00 0.04 99.95 0.01 0.00 0.00 0.00 50 F H H 118.96 1.95 16.15 17.75 91.92 49.44 -64.46 -41.44 0.12 0.00 99.88 0.00 0.00 0.09 99.87 0.03 0.00 0.00 0.00 51 A H H 59.31 2.34 15.73 18.09 91.85 49.80 -64.18 -41.56 0.38 0.00 99.62 0.02 0.01 0.31 99.60 0.07 0.00 0.00 0.00 52 I H H 91.75 3.31 15.82 19.48 92.05 48.78 -65.25 -41.59 0.84 0.00 99.16 0.04 0.04 0.69 99.09 0.14 0.00 0.00 0.00 53 R H H 132.60 2.89 16.24 19.51 91.83 49.91 -64.95 -40.56 2.15 0.00 97.85 0.13 0.12 1.78 97.61 0.35 0.00 0.00 0.00 54 G H H 37.65 2.51 16.40 19.02 91.91 50.10 -64.53 -41.09 4.76 0.01 95.23 0.39 0.32 3.79 94.89 0.59 0.00 0.00 0.00 55 M H H 98.35 3.00 16.86 19.92 92.07 49.86 -65.36 -40.62 4.06 0.02 95.92 0.64 0.49 2.75 95.01 1.10 0.01 0.01 0.01 56 S H H 47.72 4.97 15.27 21.63 91.86 51.21 -64.23 -40.32 4.53 0.02 95.45 0.78 0.47 3.09 94.11 1.52 0.01 0.01 0.01 57 A H H 53.19 3.16 15.85 19.72 91.96 50.90 -64.43 -40.56 4.90 0.03 95.07 0.75 0.52 3.50 93.15 2.05 0.01 0.01 0.01 58 A H H 56.81 2.45 15.78 18.40 92.05 50.74 -64.63 -40.55 6.45 0.06 93.49 1.16 0.83 4.52 90.72 2.70 0.02 0.03 0.02 59 V H H 72.99 3.97 13.65 18.85 92.70 50.40 -66.39 -39.46 8.56 0.12 91.32 1.48 1.20 6.03 86.71 4.41 0.05 0.07 0.05 60 N H H 87.82 4.74 12.15 18.45 92.09 54.12 -67.65 -30.86 15.89 0.14 83.98 2.28 1.45 11.57 74.79 9.71 0.05 0.08 0.07 61 R H H 168.02 1.42 13.17 14.72 93.28 54.58 -72.58 -28.65 31.08 0.12 68.80 1.76 2.16 26.32 61.11 8.43 0.08 0.06 0.09 62 F H H 152.06 1.69 12.18 14.04 99.01 41.76 -92.26 -15.89 40.63 0.30 59.06 3.27 6.13 31.33 52.95 5.79 0.17 0.12 0.25 63 F C S 110.03 5.41 7.92 15.24 117.33 68.64 -107.39 124.98 98.40 0.67 0.93 25.78 71.02 1.67 0.63 0.23 0.00 0.19 0.48 64 P C C 105.38 2.03 10.34 13.64 109.28 -117.46 -69.76 142.48 97.76 0.62 1.62 67.43 22.31 7.95 0.47 1.18 0.00 0.28 0.38 65 E C C 144.78 2.09 9.75 13.57 114.20 -107.09 -83.62 138.50 96.47 0.79 2.74 51.88 39.19 5.55 0.70 1.84 0.00 0.31 0.53 66 P C C 104.36 2.63 10.56 14.90 112.59 -95.18 -69.93 142.38 96.72 0.61 2.67 81.97 10.20 4.45 0.79 1.90 0.00 0.27 0.42 67 A C C 66.10 6.18 8.13 16.07 115.40 -112.53 -76.29 145.29 97.89 0.55 1.56 89.05 7.59 1.32 0.62 0.79 0.00 0.21 0.41 68 P C C 107.06 1.93 11.84 14.74 112.71 -101.83 -68.96 146.54 97.62 0.51 1.88 86.87 8.77 2.04 0.79 0.95 0.00 0.20 0.39 69 A C C 79.48 3.85 9.62 15.47 114.33 -103.29 -74.13 143.20 97.20 0.48 2.31 87.42 8.57 1.37 1.10 1.01 0.00 0.19 0.34 70 P C C 85.87 5.84 8.24 15.91 112.78 -105.24 -67.51 147.46 93.11 0.74 6.14 85.94 4.30 3.34 2.20 3.44 0.00 0.36 0.42 71 K C C 167.47 1.08 11.09 12.75 112.24 -112.73 -78.86 134.04 91.20 1.60 7.20 76.03 9.57 5.49 2.81 4.30 0.00 0.76 1.03 72 A C C 83.76 3.04 9.23 14.28 113.72 -106.41 -77.08 140.83 91.94 2.21 5.85 75.01 12.44 4.28 2.58 3.20 0.00 0.99 1.51 73 A C C 71.62 4.60 8.29 14.89 115.61 -113.90 -78.37 144.02 95.57 1.13 3.30 81.29 12.97 1.46 2.11 1.04 0.00 0.49 0.64 74 P C C 107.41 1.99 10.60 13.85 112.67 -103.70 -67.33 147.27 92.01 1.16 6.84 84.21 4.99 3.40 3.36 2.86 0.00 0.58 0.61 75 A C C 86.71 2.64 8.99 13.62 112.00 -105.59 -73.83 141.22 87.69 2.42 9.89 77.19 6.08 4.75 4.41 5.00 0.00 1.24 1.33 76 A C C 83.19 3.06 8.50 13.53 111.67 -112.90 -78.95 139.02 87.50 3.11 9.39 71.95 9.43 6.04 3.86 5.43 0.00 1.71 1.57 77 A C C 88.31 2.11 9.33 12.99 114.09 -118.10 -86.69 137.54 90.07 2.96 6.98 70.94 13.59 5.42 3.20 3.70 0.00 1.49 1.65 78 A C C 76.01 3.98 8.75 14.85 115.83 -115.79 -82.56 140.66 95.98 1.30 2.72 78.92 15.71 1.52 1.66 0.94 0.00 0.63 0.61 79 P C C 94.76 3.34 10.10 15.38 113.56 -107.03 -69.14 147.25 94.58 1.11 4.32 87.27 5.31 2.46 2.24 1.66 0.00 0.62 0.44 80 V C C 112.05 3.04 10.10 14.86 111.77 -115.53 -83.52 131.56 88.98 3.13 7.88 79.61 5.88 3.75 4.15 3.35 0.00 1.68 1.59 81 V C C 89.13 6.02 8.34 16.01 115.64 -152.21 -98.57 132.46 84.57 2.65 12.78 72.22 7.12 5.29 7.27 5.27 0.00 1.38 1.45 82 D C C 110.83 2.57 11.43 15.42 107.44 -150.66 -88.47 76.03 78.76 1.85 19.39 49.31 16.24 13.15 11.00 8.41 0.00 0.88 1.01 83 D C C 91.29 4.12 12.15 17.60 106.43 97.59 -92.55 90.05 72.93 1.40 25.67 45.87 11.97 14.99 15.74 9.93 0.00 0.67 0.83 84 F H H 107.17 9.21 9.94 19.96 96.66 150.43 -72.71 -14.44 39.85 0.87 59.28 20.88 7.08 11.79 36.91 22.48 0.02 0.43 0.41 85 T H H 92.00 2.65 13.95 17.48 93.71 74.07 -68.33 -28.61 30.37 0.55 69.08 9.50 4.68 14.78 42.24 28.23 0.04 0.29 0.24 86 R H H 135.26 4.40 14.99 20.29 95.21 56.08 -76.06 -24.10 32.21 0.64 67.15 7.65 4.67 17.90 39.83 29.24 0.07 0.34 0.31 87 L H H 53.61 13.27 12.85 26.23 94.21 61.94 -71.41 -29.95 20.16 0.36 79.48 5.78 3.97 11.21 68.96 9.63 0.09 0.17 0.20 88 K H H 105.44 6.70 16.84 24.60 92.29 66.13 -61.48 -42.56 2.02 0.01 97.97 0.85 0.27 0.75 97.73 0.39 0.00 0.00 0.00 89 P H H 73.70 3.07 19.37 22.29 91.96 50.90 -64.28 -40.89 0.79 0.00 99.21 0.26 0.07 0.36 99.02 0.28 0.00 0.00 0.00 90 V H H 59.67 7.91 18.23 26.88 92.29 49.88 -65.01 -42.81 0.21 0.00 99.79 0.06 0.02 0.10 99.68 0.14 0.00 0.00 0.00 91 I H H 56.55 10.75 17.84 29.22 92.07 49.27 -64.20 -42.50 0.13 0.00 99.87 0.03 0.01 0.06 99.86 0.04 0.00 0.00 0.00 92 A H H 50.12 4.50 19.90 24.93 91.52 50.34 -63.63 -41.68 0.14 0.00 99.86 0.02 0.01 0.08 99.87 0.03 0.00 0.00 0.00 93 A H H 49.55 3.65 19.67 23.53 91.51 50.77 -63.84 -41.72 0.14 0.00 99.86 0.02 0.01 0.08 99.88 0.02 0.00 0.00 0.00 94 A H H 35.81 7.77 17.35 26.46 91.71 50.90 -63.75 -41.98 0.17 0.00 99.83 0.02 0.01 0.09 99.86 0.02 0.00 0.00 0.00 95 I H H 73.08 5.94 18.05 24.96 91.66 49.55 -63.88 -42.41 0.21 0.00 99.79 0.02 0.01 0.12 99.82 0.03 0.00 0.00 0.00 96 H H H 100.97 2.82 18.14 20.93 91.74 49.99 -63.79 -41.91 0.39 0.00 99.61 0.04 0.02 0.24 99.63 0.06 0.00 0.00 0.00 97 H H H 94.66 3.57 16.45 20.61 91.70 50.15 -64.18 -41.60 1.01 0.00 98.98 0.12 0.06 0.69 98.96 0.16 0.00 0.00 0.00 98 H H H 87.86 5.05 14.21 20.67 91.95 50.15 -64.90 -41.13 2.23 0.01 97.76 0.36 0.20 1.48 97.56 0.40 0.00 0.00 0.00 99 H H H 108.01 2.80 13.61 17.31 92.09 50.55 -65.34 -39.68 4.63 0.02 95.35 0.93 0.49 2.99 94.70 0.87 0.00 0.01 0.01 100 R H H 152.95 1.54 12.95 14.69 92.68 51.00 -66.51 -37.08 9.80 0.05 90.15 1.87 1.12 6.52 89.01 1.42 0.01 0.02 0.02 101 L H H 110.12 2.43 10.92 14.46 93.75 51.86 -70.76 -31.60 21.27 0.13 78.60 4.25 2.87 13.98 77.25 1.50 0.03 0.04 0.08 102 N C H 118.93 1.78 10.05 12.83 98.66 48.75 -87.70 0.08 51.26 0.25 48.49 23.13 1.93 24.44 48.99 1.26 0.00 0.09 0.16 103 A C C 73.64 3.56 10.12 15.38 103.98 93.22 -76.19 51.00 99.84 0.03 0.13 99.55 0.12 0.20 0.10 0.01 0.00 0.01 0.01