# 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 127.48 3.69 9.64 15.12 116.09 -166.00 -99.07 135.04 99.87 0.10 0.02 99.81 0.08 0.04 0.01 0.00 0.00 0.04 0.02 1 A C C 83.05 2.57 7.72 12.09 113.68 -140.92 -88.42 136.13 88.71 2.94 8.35 84.84 1.10 4.20 4.19 2.69 0.00 1.63 1.35 2 K C C 163.47 1.31 7.82 10.28 111.14 -139.95 -90.12 119.70 80.70 3.30 16.00 54.94 14.71 11.22 7.87 7.94 0.00 1.87 1.44 3 H C C 136.75 2.96 6.85 11.50 113.48 66.30 -98.38 124.06 75.86 2.63 21.51 55.03 11.51 9.22 11.04 10.55 0.00 1.44 1.20 4 L C C 118.17 2.85 8.47 13.04 111.23 -148.13 -81.34 132.56 64.33 2.09 33.57 47.53 8.09 8.62 15.74 18.00 0.00 1.21 0.81 5 K C C 152.22 2.10 8.96 12.51 110.43 -136.05 -87.94 120.93 61.66 2.50 35.84 37.14 10.90 13.51 16.68 19.35 0.02 1.40 1.00 6 F C C 143.34 3.82 8.12 13.62 110.25 -143.07 -92.79 110.23 62.33 4.79 32.89 37.82 11.61 12.95 15.90 17.13 0.04 2.84 1.72 7 I C C 124.88 3.02 9.37 13.83 108.03 72.68 -92.09 85.07 69.88 7.22 22.90 43.16 14.69 11.99 14.57 8.61 0.06 4.51 2.41 8 A C C 79.53 3.51 9.66 14.91 113.65 19.43 -92.91 130.30 80.31 7.68 12.01 52.13 15.08 13.40 6.47 5.22 0.01 6.46 1.22 9 R C C 148.81 4.37 11.01 17.10 117.11 -149.72 -102.07 132.47 76.11 19.33 4.55 56.63 14.24 4.26 2.02 2.22 0.01 19.55 1.08 10 T E E 88.23 5.51 11.26 18.71 121.64 -158.51 -111.82 137.25 37.06 61.67 1.27 33.63 2.21 0.63 0.74 0.47 0.00 60.83 1.49 11 V E E 69.16 8.83 11.15 21.60 123.08 -166.06 -121.37 134.46 23.13 76.37 0.51 22.06 0.94 0.23 0.32 0.17 0.00 75.26 1.03 12 M E E 124.51 3.09 15.39 19.58 114.72 -137.12 -90.28 129.74 26.19 73.36 0.46 25.25 0.82 0.24 0.27 0.16 0.00 72.22 1.05 13 V C C 53.22 12.60 8.16 21.17 120.01 -165.33 -112.61 134.19 58.16 41.16 0.68 55.83 1.42 0.34 0.39 0.24 0.00 40.41 1.37 14 Q C C 126.83 2.29 12.58 16.01 117.32 -164.46 -105.99 131.42 64.27 28.01 7.72 42.59 12.56 10.01 1.84 5.82 0.01 24.71 2.47 15 E C T 165.05 0.88 13.01 13.51 98.29 -11.85 40.85 61.62 88.55 1.39 10.07 4.40 16.12 68.01 1.42 8.65 0.00 0.90 0.50 16 G C T 56.62 2.54 12.79 16.35 98.19 -17.66 81.05 -0.23 89.39 1.11 9.50 9.67 20.97 58.76 1.31 8.19 0.00 0.65 0.45 17 N C C 83.91 4.25 13.99 19.61 106.50 112.80 -99.54 87.41 92.17 3.28 4.55 86.93 3.80 1.89 3.00 1.24 0.00 1.45 1.69 18 V H H 58.06 12.52 10.86 23.96 94.87 166.78 -66.96 -37.37 7.78 0.13 92.08 5.13 1.08 2.04 90.71 0.93 0.00 0.06 0.04 19 E H H 122.35 2.51 17.79 20.52 91.77 54.79 -63.03 -40.84 2.18 0.02 97.79 0.55 0.22 1.27 96.87 1.07 0.00 0.01 0.01 20 G H H 31.19 2.85 18.25 21.28 91.59 50.06 -64.12 -40.92 1.17 0.01 98.82 0.27 0.10 0.68 97.65 1.29 0.00 0.01 0.00 21 A H H 20.35 12.00 13.95 27.58 91.93 51.93 -63.71 -42.23 0.89 0.01 99.10 0.23 0.08 0.46 98.43 0.78 0.00 0.01 0.00 22 Y H H 92.81 9.55 17.30 27.42 91.81 50.43 -63.83 -41.41 0.73 0.01 99.27 0.17 0.07 0.37 99.20 0.19 0.00 0.00 0.00 23 R H H 144.08 1.76 20.55 21.13 91.75 50.43 -64.29 -41.44 0.54 0.00 99.46 0.11 0.04 0.27 99.52 0.06 0.00 0.00 0.00 24 T H H 58.78 4.95 18.83 24.49 91.89 49.55 -64.93 -42.02 0.35 0.00 99.65 0.06 0.02 0.18 99.71 0.03 0.00 0.00 0.00 25 L H H 39.33 13.65 15.77 30.09 91.77 49.84 -64.34 -41.72 0.23 0.00 99.77 0.03 0.01 0.11 99.82 0.02 0.00 0.00 0.00 26 N H H 69.57 7.07 17.63 25.74 91.45 51.12 -63.61 -40.75 0.25 0.00 99.75 0.03 0.01 0.13 99.80 0.02 0.00 0.00 0.00 27 R H H 133.97 1.75 19.91 20.23 91.87 50.36 -64.39 -41.56 0.38 0.00 99.62 0.05 0.02 0.20 99.69 0.03 0.00 0.00 0.00 28 I H H 59.96 6.63 17.03 25.08 91.93 48.95 -64.53 -42.27 0.41 0.00 99.59 0.05 0.04 0.23 99.64 0.04 0.00 0.00 0.00 29 L H H 36.52 11.73 12.82 25.94 92.38 49.03 -64.83 -40.91 0.95 0.01 99.04 0.18 0.10 0.54 99.06 0.12 0.00 0.00 0.00 30 T H H 81.89 3.25 15.21 19.31 92.61 49.83 -65.54 -40.25 2.63 0.02 97.35 0.37 0.19 1.88 97.20 0.34 0.01 0.01 0.00 31 M H H 138.25 1.17 15.26 15.71 92.29 51.32 -67.12 -33.83 7.75 0.02 92.23 0.27 0.36 7.10 91.90 0.34 0.01 0.00 0.01 32 D C T 82.91 4.59 12.72 18.75 94.82 47.62 -87.65 -3.11 74.98 0.03 24.98 0.50 2.24 70.10 26.55 0.57 0.00 0.01 0.03 33 G C T 43.38 3.78 14.91 20.02 95.94 -113.75 78.31 11.88 97.40 0.03 2.58 3.58 4.00 89.39 2.81 0.20 0.00 0.01 0.02 34 L H H 55.21 8.02 13.34 23.45 94.75 125.06 -70.81 -34.93 10.44 0.06 89.51 7.45 1.16 1.64 89.11 0.61 0.00 0.02 0.02 35 I H H 59.16 10.00 13.81 24.97 92.47 54.17 -64.12 -41.53 1.82 0.02 98.17 0.56 0.23 0.88 97.61 0.70 0.00 0.01 0.00 36 E H H 107.58 2.44 17.64 19.92 92.09 50.80 -64.85 -40.52 0.91 0.01 99.07 0.27 0.10 0.47 98.45 0.71 0.00 0.01 0.00 37 D H H 73.03 2.96 16.57 19.87 92.23 50.18 -65.47 -40.59 0.91 0.01 99.08 0.20 0.10 0.52 98.50 0.67 0.00 0.01 0.00 38 I H H 49.88 7.88 13.15 23.02 92.57 50.05 -65.39 -41.65 1.36 0.01 98.63 0.24 0.15 0.85 98.21 0.53 0.00 0.01 0.00 39 K H H 99.20 5.22 13.48 20.11 92.46 51.30 -64.75 -39.97 2.70 0.02 97.28 0.43 0.26 1.85 96.28 1.16 0.00 0.01 0.00 40 R H H 148.28 2.07 13.72 16.28 92.60 50.69 -66.68 -36.66 6.42 0.03 93.55 0.52 0.43 5.27 91.28 2.46 0.02 0.01 0.01 41 R H H 152.33 2.20 13.24 15.97 96.47 44.52 -77.38 -34.25 13.20 0.06 86.74 0.93 1.03 11.18 83.07 3.68 0.05 0.03 0.03 42 R H H 147.82 2.94 12.83 16.63 100.87 32.59 -89.33 -29.36 37.50 0.30 62.21 2.49 3.75 31.11 57.54 4.67 0.13 0.13 0.18 43 Y C T 127.66 4.75 12.26 18.24 107.65 26.04 -113.89 5.82 61.53 2.36 36.11 13.05 10.65 38.12 30.16 5.49 0.20 1.17 1.16 44 Y C C 120.65 6.54 10.18 18.44 117.52 106.89 -99.75 130.78 83.15 10.70 6.15 63.94 10.83 7.43 4.20 2.17 0.01 5.68 5.73 45 E C C 89.86 6.96 10.52 19.33 118.81 -160.48 -103.04 138.59 90.47 7.29 2.24 79.64 8.36 1.86 1.81 0.62 0.00 3.41 4.31 46 K C C 125.79 3.04 12.62 17.00 115.08 -111.67 -71.32 149.16 93.37 0.61 6.02 78.69 9.07 5.42 4.56 1.66 0.00 0.29 0.31 47 P C T 92.55 2.91 12.11 16.06 99.45 -73.55 -66.12 -21.61 75.69 0.27 24.04 9.41 9.50 55.92 20.07 4.77 0.01 0.12 0.21 48 C C T 71.05 4.15 11.14 16.18 97.26 55.33 -72.14 -26.18 67.49 0.29 32.23 14.36 6.67 45.06 28.68 4.90 0.01 0.12 0.21 49 R H H 127.12 3.34 12.46 17.07 94.38 78.86 -66.44 -38.53 9.46 0.10 90.44 5.31 2.01 2.71 88.45 1.44 0.00 0.04 0.03 50 R H H 135.06 2.59 13.51 17.00 92.69 53.03 -64.56 -41.37 1.89 0.02 98.10 0.69 0.28 0.80 97.71 0.50 0.00 0.01 0.00 51 R H H 135.76 1.95 14.38 16.44 92.20 50.18 -65.37 -40.15 0.92 0.01 99.07 0.30 0.11 0.43 98.77 0.38 0.00 0.00 0.00 52 Q H H 96.16 3.02 14.68 18.33 92.25 50.15 -65.36 -40.68 0.49 0.00 99.51 0.13 0.05 0.23 99.39 0.19 0.00 0.00 0.00 53 R H H 122.94 3.00 15.33 18.94 92.13 50.39 -64.55 -41.07 0.32 0.00 99.68 0.07 0.03 0.17 99.65 0.09 0.00 0.00 0.00 54 E H H 100.72 2.26 16.27 18.48 91.84 50.14 -64.12 -41.50 0.26 0.00 99.74 0.04 0.02 0.15 99.73 0.06 0.00 0.00 0.00 55 S H H 54.62 2.81 15.94 19.15 91.99 50.08 -64.29 -40.96 0.39 0.00 99.61 0.05 0.02 0.23 99.62 0.07 0.00 0.00 0.00 56 Y H H 114.61 3.47 15.79 19.83 92.08 50.17 -64.79 -41.45 0.32 0.00 99.68 0.04 0.02 0.19 99.69 0.06 0.00 0.00 0.00 57 E H H 93.95 2.60 16.23 19.04 91.78 50.52 -64.11 -41.65 0.25 0.00 99.74 0.03 0.02 0.15 99.75 0.05 0.00 0.00 0.00 58 T H H 73.20 2.08 16.64 18.34 91.92 49.86 -64.57 -41.42 0.37 0.00 99.62 0.04 0.02 0.24 99.64 0.06 0.00 0.00 0.00 59 C H H 63.35 3.33 15.15 19.25 92.06 50.16 -64.31 -40.97 0.53 0.00 99.47 0.06 0.03 0.36 99.49 0.07 0.00 0.00 0.00 60 R H H 129.95 2.94 15.87 19.05 91.89 50.67 -64.55 -40.60 0.24 0.00 99.76 0.02 0.01 0.15 99.77 0.04 0.00 0.00 0.00 61 R H H 134.18 1.81 16.39 17.71 91.85 50.65 -64.26 -41.40 0.15 0.00 99.85 0.02 0.01 0.09 99.85 0.03 0.00 0.00 0.00 62 I H H 90.15 2.39 16.05 18.41 91.88 49.25 -64.40 -42.32 0.13 0.00 99.87 0.01 0.01 0.08 99.87 0.03 0.00 0.00 0.00 63 Y H H 115.40 3.55 15.33 19.38 91.89 49.31 -64.32 -41.85 0.14 0.00 99.86 0.01 0.01 0.08 99.87 0.03 0.00 0.00 0.00 64 N H H 85.96 2.50 15.99 18.61 91.79 49.95 -64.26 -40.82 0.21 0.00 99.79 0.02 0.01 0.13 99.81 0.03 0.00 0.00 0.00 65 M H H 101.23 1.89 16.35 17.72 91.86 50.24 -64.32 -41.04 0.18 0.00 99.82 0.02 0.01 0.12 99.83 0.03 0.00 0.00 0.00 66 E H H 92.90 3.14 15.55 19.26 91.95 50.21 -64.58 -41.31 0.29 0.00 99.71 0.03 0.01 0.19 99.73 0.04 0.00 0.00 0.00 67 M H H 90.30 3.31 15.21 19.03 91.95 50.00 -64.81 -40.58 0.59 0.00 99.41 0.07 0.03 0.38 99.46 0.05 0.00 0.00 0.00 68 A H H 57.79 2.17 15.63 17.86 91.61 51.03 -63.46 -40.97 0.46 0.00 99.54 0.08 0.03 0.26 99.58 0.04 0.00 0.00 0.00 69 R H H 133.68 1.96 15.59 17.46 92.07 50.36 -64.96 -40.23 0.40 0.00 99.60 0.05 0.03 0.24 99.63 0.05 0.00 0.00 0.00 70 K H H 111.04 2.87 15.20 18.42 92.01 50.90 -64.74 -41.40 0.27 0.00 99.73 0.04 0.02 0.16 99.73 0.05 0.00 0.00 0.00 71 I H H 91.15 2.37 14.96 17.42 92.02 49.62 -64.38 -41.41 0.23 0.00 99.77 0.03 0.01 0.13 99.76 0.07 0.00 0.00 0.00 72 N H H 86.95 1.97 14.83 16.81 91.90 50.38 -64.19 -40.65 0.52 0.00 99.48 0.06 0.03 0.33 99.42 0.16 0.00 0.00 0.00 73 F H H 106.40 2.49 13.55 16.75 92.14 50.64 -64.65 -40.99 1.40 0.00 98.60 0.14 0.09 1.01 98.30 0.45 0.00 0.00 0.00 74 L H H 89.91 2.41 13.06 16.00 92.17 49.99 -64.99 -40.27 3.13 0.01 96.86 0.45 0.31 2.13 96.24 0.85 0.00 0.00 0.00 75 M H H 112.20 1.96 12.46 14.82 92.33 51.40 -66.12 -36.51 12.24 0.11 87.65 2.67 1.52 7.97 85.87 1.85 0.02 0.04 0.06 76 R H H 148.63 2.17 11.09 14.32 93.73 53.33 -70.97 -29.80 26.47 0.43 73.10 8.09 3.62 15.68 69.35 2.82 0.04 0.17 0.24 77 K H H 140.50 2.22 10.92 14.19 94.87 59.84 -72.83 -24.50 41.47 0.53 58.00 13.55 8.42 20.43 54.28 2.78 0.04 0.19 0.32 78 N C C 123.98 1.39 10.71 12.58 100.28 47.82 -94.84 10.73 68.49 0.68 30.84 31.01 11.85 25.46 28.15 2.84 0.01 0.23 0.45 79 R C C 136.34 4.08 7.84 14.10 115.69 122.90 -87.05 133.80 92.61 0.84 6.55 75.24 10.87 6.26 5.22 1.41 0.00 0.32 0.68 80 A C C 85.57 1.85 10.42 13.60 113.88 -123.32 -75.78 148.25 96.00 0.97 3.04 76.26 15.62 3.92 1.93 0.99 0.00 0.32 0.95 81 D C C 88.89 4.47 9.09 15.41 110.55 -102.09 -82.89 118.83 99.13 0.34 0.52 90.04 8.19 0.87 0.20 0.27 0.00 0.11 0.31 82 P C T 93.43 3.97 9.41 15.41 94.46 -149.81 -65.67 -21.13 89.17 0.33 10.49 12.75 9.42 66.36 1.54 9.54 0.00 0.17 0.23 83 W C T 168.12 3.37 8.76 13.67 99.55 58.04 -91.49 8.20 87.63 0.60 11.77 12.03 9.15 65.79 1.85 10.49 0.00 0.30 0.40 84 Q C T 128.53 2.64 8.36 12.92 108.74 125.30 -72.30 124.49 87.85 1.04 11.12 18.68 11.66 57.02 1.33 10.13 0.00 0.49 0.70 85 G C T 63.78 0.95 10.67 11.82 99.45 11.83 81.77 2.24 96.12 0.36 3.52 39.57 5.19 51.75 0.71 2.39 0.00 0.20 0.19 86 C C C 77.76 6.03 9.73 17.18 103.95 100.45 -88.46 32.79 99.83 0.13 0.04 99.21 0.54 0.12 0.01 0.01 0.00 0.05 0.06