# 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 103.36 7.74 13.30 22.28 117.83 -163.75 -99.91 131.49 99.30 0.68 0.02 99.32 0.14 0.04 0.01 0.00 0.00 0.43 0.05 1 Y C C 143.08 5.82 11.88 19.13 118.84 -161.61 -107.24 135.32 64.55 33.20 2.25 59.34 1.86 1.93 1.24 0.92 0.00 27.65 7.06 2 G C C 45.91 5.70 11.30 18.46 114.98 -158.43 -101.45 141.40 64.28 31.98 3.74 41.41 14.41 9.35 1.34 2.44 0.02 27.95 3.08 3 F C C 134.28 5.31 11.10 17.88 113.05 -133.81 -97.81 120.83 60.36 35.44 4.20 40.98 12.67 7.17 1.73 2.71 0.03 29.61 5.09 4 V C C 84.96 6.99 10.18 18.64 113.97 -159.93 -97.30 126.21 70.72 25.53 3.75 52.13 11.75 6.06 1.53 2.37 0.01 21.60 4.55 5 S C C 77.16 4.11 11.59 17.19 111.18 -140.42 -84.70 133.08 84.64 12.19 3.16 43.51 16.95 24.86 0.85 2.13 0.00 9.99 1.71 6 G C S 57.18 2.62 11.51 15.51 104.84 -127.12 -89.45 19.93 90.94 6.06 3.00 31.33 33.40 26.79 0.65 2.22 0.00 4.35 1.27 7 S C C 63.04 5.11 9.74 16.63 117.05 122.14 -96.69 137.11 91.43 6.49 2.07 54.28 34.50 3.23 0.98 1.02 0.00 3.87 2.13 8 P C C 93.56 3.73 10.99 16.37 106.78 -109.72 -68.98 139.16 81.91 6.09 12.00 55.47 15.15 11.02 8.13 4.21 0.01 3.90 2.13 9 I C C 114.85 4.13 9.72 15.52 107.06 -133.51 -87.10 68.43 67.70 7.02 25.28 44.28 11.94 11.09 19.28 6.62 0.04 4.37 2.38 10 S C C 72.36 3.95 10.70 16.10 107.46 54.12 -86.65 107.62 60.49 5.30 34.21 42.90 8.74 8.46 26.88 7.89 0.02 3.59 1.52 11 A C H 71.30 4.24 10.54 16.34 104.05 52.90 -81.55 27.17 49.40 6.30 44.30 33.62 8.01 8.11 35.10 9.06 0.03 4.70 1.38 12 R H H 154.96 2.93 11.52 15.81 106.07 58.92 -86.25 48.30 40.46 11.31 48.23 27.10 7.00 7.17 39.49 7.94 0.08 9.31 1.92 13 V H H 87.29 5.68 9.80 17.01 107.53 68.74 -86.86 82.35 36.16 13.34 50.50 24.19 6.46 6.59 42.89 6.38 0.10 11.37 2.01 14 N H H 99.08 3.94 11.78 17.07 106.40 52.21 -87.69 69.39 41.95 10.55 47.50 27.97 6.56 7.95 41.28 5.55 0.06 8.92 1.71 15 Q H H 118.60 3.90 11.17 16.51 103.94 54.82 -83.53 14.35 44.51 7.92 47.57 25.65 9.61 10.66 40.91 5.45 0.10 6.02 1.58 16 N C H 105.47 3.51 11.53 16.35 103.70 67.35 -86.28 27.35 47.75 4.64 47.62 27.24 11.51 10.24 42.13 4.57 0.06 3.09 1.15 17 N C H 96.61 4.93 10.99 17.43 104.48 106.24 -86.66 41.74 49.35 3.21 47.44 31.41 8.94 9.22 42.90 4.55 0.02 2.12 0.84 18 R H H 151.29 3.53 12.17 17.19 101.98 66.75 -80.88 4.22 38.14 3.53 58.33 24.32 6.60 8.56 52.11 5.04 0.04 2.44 0.88 19 L H H 97.99 5.06 11.98 18.52 104.18 74.99 -83.20 12.93 27.81 4.12 68.06 18.05 5.17 6.54 60.72 5.42 0.06 3.21 0.83 20 A H H 59.26 6.05 12.56 20.04 108.12 51.82 -84.79 110.44 25.30 6.07 68.63 17.02 4.12 5.66 61.64 5.27 0.05 5.32 0.92 21 V H H 82.36 6.23 12.92 20.47 111.75 -126.21 -91.90 123.26 22.77 8.67 68.56 14.53 4.18 5.69 61.71 4.89 0.10 7.69 1.21 22 A H H 64.30 5.45 13.41 20.14 108.85 -140.43 -85.37 110.45 26.22 7.13 66.65 15.52 4.91 7.40 60.20 4.65 0.10 6.05 1.16 23 S H H 65.04 5.83 12.94 20.07 107.93 51.84 -88.04 95.12 37.27 5.19 57.53 19.96 7.37 11.54 51.29 4.76 0.09 3.90 1.09 24 K H H 130.62 4.55 13.37 19.27 106.32 51.87 -85.42 68.60 44.09 5.25 50.66 21.77 10.17 13.60 44.18 5.25 0.11 3.71 1.21 25 R H H 140.56 4.87 12.89 19.23 109.03 86.76 -90.67 108.08 42.83 8.98 48.20 22.72 9.81 12.06 40.71 5.91 0.18 6.72 1.89 26 A C H 63.19 6.35 12.35 20.08 111.82 -147.78 -88.68 123.67 45.01 10.94 44.04 29.03 8.31 8.38 37.21 6.30 0.08 8.76 1.92 27 A C H 66.45 6.32 12.16 19.82 109.35 -144.42 -85.57 119.52 44.08 16.30 39.62 27.78 7.74 8.92 31.79 7.66 0.12 13.50 2.49 28 V C H 95.88 5.27 12.22 18.95 111.92 -144.28 -94.81 122.45 45.62 20.83 33.55 25.35 9.28 11.65 26.40 7.24 0.30 16.64 3.15 29 A C C 76.74 4.15 12.39 18.11 111.50 -141.98 -92.47 123.51 56.79 18.54 24.66 30.49 13.49 13.38 18.45 6.51 0.21 14.20 3.27 30 V C C 73.40 8.08 9.46 19.05 118.73 -156.00 -100.21 135.64 85.47 9.60 4.93 46.55 36.77 2.74 4.22 1.12 0.01 6.03 2.56 31 P C C 83.49 3.43 12.44 17.28 113.25 -106.09 -66.70 147.91 87.75 3.07 9.19 75.19 7.34 4.92 7.19 2.33 0.00 2.09 0.93 32 A C T 83.50 3.32 10.02 15.20 102.42 -106.39 -65.97 1.61 63.39 1.59 35.02 22.33 10.60 30.59 19.66 15.12 0.04 0.86 0.79 33 G C T 56.66 2.04 11.43 14.45 100.11 42.95 -56.45 -5.70 59.61 1.75 38.63 18.80 10.90 30.16 21.60 16.62 0.10 0.93 0.89 34 S C C 67.15 5.03 9.86 16.59 103.93 85.11 -84.04 22.88 54.20 3.21 42.58 34.41 10.34 9.51 26.51 16.26 0.02 1.86 1.09 35 R C C 149.42 4.25 10.80 16.77 107.29 78.30 -86.07 94.94 50.27 8.87 40.86 34.59 8.79 7.59 32.80 7.65 0.05 6.51 2.01 36 K C H 137.08 3.37 11.95 16.96 111.11 72.55 -93.97 117.42 41.99 17.40 40.61 29.44 7.43 5.72 34.60 5.60 0.08 14.53 2.60 37 V H H 93.43 5.57 10.89 18.13 113.75 -144.48 -93.37 128.50 39.06 20.36 40.58 27.81 6.20 5.20 35.46 4.88 0.08 17.92 2.45 38 A C H 70.31 5.06 11.99 18.66 114.79 -146.06 -92.62 133.22 45.09 16.88 38.03 32.77 6.75 5.35 33.53 4.65 0.05 14.80 2.11 39 M C C 107.02 6.85 11.14 19.43 113.55 -137.67 -91.08 130.98 48.44 14.13 37.43 33.32 7.79 7.22 32.34 5.21 0.06 12.15 1.92 40 N C C 112.27 3.47 13.39 18.30 110.41 -143.98 -94.27 113.26 53.67 12.11 34.22 35.54 8.97 9.09 29.05 5.37 0.06 9.93 1.99 41 F C C 109.91 8.53 10.83 20.45 116.12 -160.75 -99.39 134.11 52.21 12.29 35.50 35.46 9.31 7.91 29.69 5.73 0.08 9.45 2.38 42 D C C 91.10 4.25 14.29 19.79 112.40 -144.04 -91.34 127.14 54.86 10.80 34.33 39.86 7.37 7.47 29.51 5.20 0.04 8.43 2.12 43 L H H 90.21 8.59 11.74 21.25 99.32 -157.52 -76.88 -20.37 44.11 7.11 48.78 25.86 8.50 11.64 37.91 9.22 0.13 5.01 1.74 44 G H H 41.96 5.08 14.02 20.22 98.42 67.11 -67.12 -35.82 46.50 3.72 49.77 24.08 8.85 15.04 37.96 10.46 0.08 2.41 1.13 45 A H H 70.52 3.77 14.16 18.88 98.17 52.36 -78.64 -12.79 47.93 3.74 48.33 25.70 9.59 14.07 37.06 10.00 0.08 2.32 1.17 46 T H H 72.63 6.75 12.81 20.79 104.62 68.00 -85.92 19.44 47.65 4.38 47.97 28.15 10.38 11.02 38.92 7.45 0.08 2.57 1.43 47 S H H 57.65 7.03 12.67 20.91 105.81 65.50 -80.90 49.43 45.75 2.68 51.57 28.67 8.58 9.74 41.78 8.73 0.03 1.57 0.90 48 N H H 105.12 3.64 14.41 19.04 98.58 57.99 -74.56 -15.53 42.57 2.12 55.31 20.14 8.24 15.59 43.84 10.07 0.09 1.27 0.75 49 N H H 86.56 5.35 13.82 20.27 98.64 70.39 -76.71 -21.59 35.37 2.25 62.37 18.32 7.25 11.52 49.84 10.86 0.09 1.42 0.72 50 M H H 91.89 6.85 13.04 21.15 97.03 73.51 -68.90 -33.84 21.78 3.38 74.84 13.33 4.48 6.06 61.28 11.53 0.08 2.57 0.67 51 V H H 79.93 5.09 13.96 20.15 95.57 58.20 -69.41 -37.04 19.49 6.44 74.07 11.51 3.53 6.03 61.07 11.00 0.12 5.88 0.85 52 L H H 90.51 4.57 14.10 19.71 95.07 52.79 -69.39 -37.07 21.05 8.63 70.32 11.94 4.05 6.91 57.82 10.27 0.18 7.58 1.25 53 L H H 88.23 5.86 12.07 19.30 95.40 55.30 -69.89 -34.12 29.26 7.64 63.10 16.62 5.80 9.27 52.73 7.89 0.19 5.92 1.58 54 A H H 67.61 4.98 11.50 17.96 96.92 58.55 -73.35 -23.75 44.66 5.44 49.89 21.72 7.68 16.97 41.91 6.38 0.15 3.64 1.54 55 E C T 143.82 1.98 11.90 14.84 100.04 55.39 -83.32 -2.22 61.86 3.50 34.63 17.66 12.34 31.77 28.35 6.35 0.16 2.02 1.34 56 G C T 56.00 2.58 11.52 15.44 103.81 14.98 56.65 11.77 82.62 1.75 15.63 22.78 20.77 39.64 9.97 5.07 0.02 0.87 0.87 57 G C T 52.81 3.23 11.47 16.19 109.53 -103.95 -34.11 44.21 88.51 3.19 8.29 30.67 26.37 32.31 2.94 4.73 0.01 1.82 1.15 58 G C C 54.41 3.08 11.81 16.36 111.48 -88.19 -78.36 141.29 82.77 9.26 7.97 42.24 22.47 18.97 2.70 5.05 0.02 6.28 2.27 59 M C C 107.21 6.69 10.25 18.43 113.84 -117.77 -93.66 130.71 71.16 20.26 8.58 48.49 14.92 7.86 4.10 4.74 0.03 16.05 3.81 60 S C C 79.56 3.39 14.61 19.43 112.02 -147.08 -90.71 125.38 59.41 32.95 7.63 44.00 10.03 4.70 4.82 3.37 0.05 27.31 5.72 61 V C C 63.10 12.59 9.95 22.69 118.52 -167.49 -104.73 135.14 63.49 29.31 7.20 50.44 8.77 2.89 5.83 2.29 0.02 24.06 5.69 62 S C C 57.72 5.00 16.22 22.07 117.85 -138.58 -90.45 152.09 77.39 14.52 8.09 65.99 8.18 2.55 7.48 1.71 0.00 10.47 3.63 63 F H H 120.30 6.77 13.89 21.94 94.12 -117.05 -63.07 -37.51 11.50 0.30 88.20 6.15 2.77 3.48 86.22 1.14 0.01 0.15 0.08 64 P H H 81.33 3.00 16.76 20.10 92.49 54.73 -64.31 -39.39 4.70 0.11 95.19 1.55 0.62 2.56 93.86 1.30 0.01 0.07 0.02 65 A H H 38.85 7.43 15.35 24.40 92.23 51.61 -65.46 -40.51 2.02 0.09 97.89 0.81 0.25 1.01 96.59 1.26 0.00 0.06 0.01 66 Y H H 78.37 10.86 15.94 27.58 92.31 51.30 -65.05 -41.47 0.87 0.05 99.08 0.35 0.11 0.41 98.48 0.59 0.00 0.04 0.00 67 L H H 78.49 5.69 18.58 25.03 91.93 50.35 -64.02 -41.79 0.55 0.05 99.40 0.20 0.06 0.28 99.12 0.29 0.00 0.03 0.00 68 A H H 49.87 4.50 18.72 23.93 91.68 50.84 -63.95 -41.71 0.68 0.05 99.26 0.22 0.07 0.39 98.97 0.31 0.00 0.04 0.01 69 V H H 52.41 9.11 17.71 27.73 92.11 49.57 -65.20 -42.11 1.03 0.06 98.90 0.25 0.10 0.67 98.56 0.37 0.01 0.04 0.01 70 L H H 64.66 9.07 17.87 27.79 92.08 49.73 -64.47 -41.56 1.29 0.05 98.65 0.27 0.12 0.86 98.23 0.47 0.01 0.04 0.01 71 L H H 87.98 4.87 18.86 24.23 92.31 50.32 -65.74 -38.93 2.36 0.03 97.61 0.27 0.16 1.85 96.44 1.25 0.01 0.02 0.01 72 G H H 33.30 6.40 17.22 24.51 92.99 51.47 -68.15 -35.01 9.72 0.03 90.25 0.39 0.43 9.12 88.08 1.93 0.02 0.01 0.02 73 T H H 60.72 8.26 17.00 25.89 96.86 44.58 -80.81 -36.17 32.93 0.11 66.96 0.84 1.55 30.53 64.55 2.35 0.06 0.04 0.08 74 F H H 97.85 7.18 17.37 25.20 96.89 43.43 -77.81 -35.86 21.79 0.61 77.60 2.45 2.63 17.65 74.78 1.71 0.16 0.22 0.41 75 V H H 75.18 4.84 17.91 23.37 94.20 52.80 -66.41 -43.81 8.67 0.11 91.22 3.28 2.00 3.90 88.66 2.05 0.01 0.05 0.05 76 P H H 63.39 5.07 17.75 23.69 92.58 49.43 -65.53 -39.88 6.31 0.10 93.59 2.88 0.55 2.75 91.56 2.16 0.00 0.06 0.03 77 V H H 62.55 6.52 17.37 24.83 92.55 49.96 -65.93 -41.40 2.18 0.07 97.75 0.75 0.26 1.17 95.77 1.98 0.00 0.05 0.02 78 A H H 46.35 6.23 17.28 24.56 92.05 52.06 -63.95 -41.61 0.67 0.01 99.32 0.19 0.07 0.34 98.96 0.43 0.00 0.01 0.00 79 F H H 107.54 4.02 18.28 22.67 92.15 50.08 -65.28 -41.59 0.29 0.00 99.71 0.04 0.02 0.17 99.64 0.13 0.00 0.00 0.00 80 L H H 79.06 4.88 17.69 23.24 91.81 50.10 -64.93 -41.70 0.23 0.00 99.77 0.03 0.01 0.15 99.72 0.09 0.00 0.00 0.00 81 V H H 67.07 5.56 17.32 23.62 91.99 49.45 -64.90 -42.31 0.20 0.00 99.80 0.02 0.01 0.13 99.79 0.05 0.00 0.00 0.00 82 I H H 78.51 4.60 17.40 22.80 91.84 49.28 -64.31 -42.33 0.17 0.00 99.83 0.02 0.01 0.11 99.82 0.04 0.00 0.00 0.00 83 L H H 83.18 3.34 17.71 21.41 91.70 49.67 -64.11 -42.34 0.30 0.00 99.69 0.02 0.01 0.23 99.67 0.07 0.00 0.00 0.00 84 Y H H 113.08 3.94 17.32 21.66 92.03 49.14 -65.03 -42.03 0.64 0.00 99.35 0.06 0.03 0.51 99.29 0.10 0.00 0.00 0.00 85 I H H 77.70 4.57 16.53 21.92 91.87 48.86 -64.96 -42.21 0.62 0.01 99.37 0.11 0.05 0.40 99.32 0.11 0.00 0.00 0.00 86 Q H H 94.52 3.28 16.97 20.72 91.90 49.48 -64.71 -41.34 1.25 0.01 98.74 0.22 0.12 0.84 98.64 0.18 0.00 0.01 0.00 87 S H H 51.52 2.85 16.52 19.74 91.82 49.39 -64.84 -41.42 2.56 0.02 97.42 0.53 0.30 1.63 97.22 0.30 0.00 0.01 0.01 88 E H H 97.09 2.92 16.43 19.51 92.11 49.38 -65.28 -40.93 3.23 0.03 96.73 0.68 0.42 2.01 96.35 0.51 0.01 0.02 0.01 89 A H H 48.08 3.99 13.94 19.42 92.02 51.31 -64.90 -40.25 6.12 0.08 93.79 1.66 0.79 3.64 92.79 1.03 0.01 0.05 0.03 90 R H H 141.53 2.15 14.38 16.96 92.18 50.45 -65.62 -39.11 10.12 0.15 89.74 2.49 1.40 6.31 88.21 1.43 0.03 0.08 0.06 91 K H H 139.93 1.49 13.94 15.28 92.90 50.89 -67.97 -35.21 18.11 0.24 81.64 4.29 2.82 11.32 79.65 1.64 0.05 0.11 0.12 92 A H H 69.21 2.63 12.47 15.86 94.59 54.21 -72.14 -27.57 40.35 0.49 59.16 7.18 6.51 26.77 56.65 2.32 0.08 0.20 0.29 93 G C T 49.92 2.56 12.68 16.01 98.81 29.57 21.87 -6.81 61.35 0.71 37.94 14.62 10.21 36.75 34.13 3.54 0.04 0.29 0.42 94 A C C 67.29 3.91 10.20 15.71 101.21 82.98 -80.08 -12.93 64.23 1.65 34.12 31.73 15.70 18.21 25.43 7.24 0.04 0.70 0.96 95 S C C 78.38 2.57 10.89 14.67 106.28 75.55 -84.64 54.45 66.97 1.76 31.27 27.99 15.68 24.84 19.88 9.75 0.04 0.78 1.03 96 S C C 79.64 2.79 9.43 13.63 104.07 65.75 -85.16 19.75 71.38 1.92 26.70 29.99 17.90 24.86 14.85 10.41 0.03 0.85 1.11 97 K C C 143.66 2.51 8.45 12.59 106.07 92.62 -84.51 76.03 75.74 2.63 21.63 41.06 19.02 16.41 10.82 10.01 0.01 1.25 1.41 98 S C C 84.71 2.23 7.65 11.54 108.02 114.55 -85.89 106.82 81.12 3.53 15.35 47.65 15.36 18.84 6.84 7.75 0.01 1.89 1.66 99 D C C 117.51 1.70 7.81 10.95 107.34 -130.33 -87.47 92.82 91.98 1.59 6.43 76.51 3.08 13.44 2.63 2.69 0.00 0.94 0.71 100 E C C 142.17 2.40 9.44 13.47 108.33 166.62 -85.47 108.55 99.84 0.09 0.07 99.51 0.22 0.16 0.03 0.01 0.00 0.05 0.02