# 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 112.99 5.32 12.15 18.70 117.82 -142.19 -96.78 139.13 99.90 0.09 0.01 99.83 0.09 0.03 0.00 0.00 0.00 0.04 0.01 1 A C C 81.14 2.96 11.48 15.95 111.21 -110.86 -74.77 142.06 95.18 4.40 0.42 90.62 3.36 1.65 0.20 0.15 0.00 2.26 1.76 2 I C C 90.68 7.09 7.84 16.37 116.98 -119.30 -95.25 134.01 90.56 8.67 0.77 64.28 25.43 1.30 0.48 0.29 0.00 4.13 4.10 3 P C C 72.57 3.76 11.84 17.25 111.82 -107.37 -66.20 143.73 89.89 7.95 2.16 85.02 3.03 1.91 1.31 0.70 0.00 3.53 4.52 4 F H G 141.74 3.94 10.28 16.03 93.74 -123.92 -62.31 -33.24 23.66 0.44 75.89 5.99 4.14 13.30 20.08 56.03 0.02 0.24 0.20 5 E H G 127.39 2.88 12.10 16.16 93.15 61.00 -70.37 -24.97 15.88 0.17 83.95 2.02 1.80 11.22 20.76 64.03 0.01 0.10 0.06 6 A H G 54.92 5.05 11.27 17.90 95.64 54.75 -73.78 -27.45 14.47 0.15 85.39 2.21 1.83 9.65 18.73 67.44 0.01 0.08 0.05 7 L H H 86.09 5.19 12.17 18.78 96.11 57.70 -74.93 -27.27 20.60 0.27 79.13 4.73 3.23 11.92 51.70 28.08 0.06 0.12 0.17 8 L H H 87.13 4.07 13.86 19.02 93.97 67.42 -64.79 -42.50 5.49 0.01 94.50 1.35 0.73 3.23 93.05 1.61 0.00 0.00 0.01 9 P H H 65.45 5.25 14.42 20.84 93.05 50.86 -66.01 -37.93 3.01 0.01 96.98 0.64 0.21 1.97 95.94 1.23 0.00 0.00 0.00 10 Y H H 123.08 4.65 15.23 20.69 92.80 51.94 -65.92 -39.86 0.37 0.00 99.63 0.05 0.03 0.25 99.16 0.52 0.00 0.00 0.00 11 G H H 37.53 3.20 15.90 19.58 92.23 51.20 -64.86 -40.97 0.20 0.00 99.80 0.02 0.01 0.13 99.75 0.08 0.00 0.00 0.00 12 I H H 91.23 3.51 16.41 20.35 92.61 48.76 -66.21 -41.46 0.08 0.00 99.92 0.01 0.00 0.05 99.90 0.03 0.00 0.00 0.00 13 I H H 75.28 6.26 15.68 23.02 92.29 49.59 -64.85 -42.07 0.06 0.00 99.94 0.00 0.00 0.04 99.93 0.02 0.00 0.00 0.00 14 F H H 107.29 4.32 17.15 21.90 92.09 49.32 -65.00 -41.37 0.08 0.00 99.92 0.00 0.00 0.05 99.91 0.02 0.00 0.00 0.00 15 G H H 37.77 2.87 17.43 20.35 91.86 50.64 -64.45 -41.72 0.19 0.00 99.81 0.01 0.01 0.14 99.79 0.06 0.00 0.00 0.00 16 L H H 87.08 4.26 17.30 21.98 92.28 49.51 -65.50 -40.93 0.56 0.00 99.44 0.02 0.02 0.51 99.33 0.12 0.00 0.00 0.00 17 L H H 81.44 6.09 16.83 23.61 92.18 49.93 -65.22 -41.37 1.73 0.00 98.26 0.06 0.08 1.57 98.02 0.26 0.00 0.00 0.00 18 T H H 75.50 3.37 18.13 21.50 92.21 49.45 -64.72 -41.89 3.88 0.01 96.10 0.25 0.28 3.28 95.61 0.55 0.01 0.00 0.01 19 A H H 62.24 2.49 18.99 20.87 92.25 49.03 -64.85 -41.75 3.76 0.01 96.23 0.36 0.33 2.85 95.75 0.69 0.00 0.00 0.01 20 G H H 30.55 5.10 17.27 23.28 92.07 49.84 -64.80 -41.36 3.39 0.01 96.60 0.47 0.31 2.29 96.31 0.61 0.00 0.00 0.00 21 G H H 29.04 6.18 16.86 24.16 91.89 50.85 -64.04 -41.19 3.18 0.00 96.82 0.43 0.27 2.19 96.55 0.56 0.00 0.00 0.00 22 G H H 36.03 3.53 17.92 21.93 91.94 50.70 -64.70 -41.46 1.95 0.00 98.05 0.30 0.16 1.29 97.80 0.45 0.00 0.00 0.00 23 A H H 59.32 2.70 18.44 20.83 91.88 50.49 -64.43 -41.61 0.98 0.00 99.02 0.18 0.08 0.60 98.85 0.29 0.00 0.00 0.00 24 M H H 90.70 4.49 17.48 22.48 91.94 49.62 -64.84 -40.96 0.77 0.00 99.22 0.13 0.06 0.50 99.09 0.21 0.00 0.00 0.00 25 Q H H 82.17 5.94 16.09 23.23 91.89 51.10 -64.30 -40.72 0.79 0.00 99.21 0.11 0.05 0.54 99.13 0.16 0.00 0.00 0.00 26 V H H 79.63 3.03 16.97 20.20 91.89 50.19 -64.42 -41.85 0.36 0.00 99.64 0.04 0.02 0.24 99.59 0.10 0.00 0.00 0.00 27 L H H 84.08 2.47 17.12 19.29 91.56 49.48 -63.87 -41.87 0.27 0.00 99.72 0.03 0.02 0.18 99.66 0.11 0.00 0.00 0.00 28 H H H 76.91 5.41 14.19 21.14 92.06 49.87 -64.46 -41.23 0.57 0.00 99.43 0.07 0.04 0.40 99.28 0.21 0.00 0.00 0.00 29 V H H 62.30 6.04 12.19 20.13 92.08 50.00 -64.57 -41.33 1.14 0.01 98.85 0.13 0.09 0.84 98.53 0.40 0.00 0.00 0.00 30 Y H H 162.66 1.35 13.81 14.96 92.96 47.38 -66.96 -39.14 2.94 0.01 97.04 0.21 0.20 2.44 96.47 0.66 0.01 0.00 0.00 31 R H H 168.68 1.31 13.04 14.09 94.61 47.93 -73.62 -30.31 11.80 0.04 88.17 0.48 0.86 10.60 87.07 0.92 0.04 0.01 0.02 32 N C H 89.98 3.99 9.59 15.31 99.89 34.09 -106.25 5.97 54.90 0.26 44.84 2.67 6.14 44.29 45.09 1.47 0.06 0.08 0.21 33 G C T 61.50 1.07 12.77 13.80 97.03 -114.04 68.10 27.64 95.22 0.27 4.51 12.26 14.35 68.95 1.95 2.16 0.00 0.15 0.18 34 G C T 48.09 4.86 11.07 17.46 98.09 -54.70 79.43 6.30 95.61 0.95 3.44 31.02 30.98 33.57 0.68 2.82 0.00 0.47 0.46 35 V C C 84.64 4.78 11.26 18.11 116.10 147.05 -89.38 135.86 94.27 2.95 2.78 66.45 25.04 2.33 1.33 1.35 0.00 1.07 2.43 36 R C C 137.80 5.58 12.47 19.85 114.49 -123.40 -81.57 142.47 95.13 1.92 2.95 87.79 5.49 2.02 1.48 1.18 0.00 0.97 1.08 37 D C C 83.69 5.89 12.42 19.85 112.25 -110.09 -76.33 142.47 91.88 1.36 6.76 83.05 5.11 4.07 2.52 3.76 0.00 0.66 0.83 38 R C C 133.54 7.32 10.49 19.08 98.97 -141.07 -80.68 -5.66 64.01 1.55 34.43 35.60 11.97 15.85 5.23 29.73 0.00 0.74 0.88 39 F C G 140.39 3.81 11.82 17.07 101.03 87.55 -79.85 -7.67 59.46 1.16 39.39 14.62 14.32 31.01 5.59 33.15 0.02 0.53 0.76 40 A C G 76.08 3.53 12.57 17.29 102.43 51.82 -90.03 26.53 59.24 1.39 39.38 24.58 12.29 22.84 5.40 33.46 0.01 0.65 0.77 41 I C C 74.67 9.77 8.72 19.53 115.68 118.78 -93.38 133.02 86.51 1.98 11.51 56.30 25.72 4.65 6.22 4.80 0.00 0.61 1.70 42 D C C 70.69 4.26 12.33 18.14 119.59 -136.01 -86.90 159.17 93.00 1.08 5.91 85.57 5.92 1.27 5.49 0.65 0.00 0.33 0.77 43 Q H H 134.75 1.87 13.11 15.87 91.85 -107.93 -60.30 -36.20 2.58 0.01 97.41 0.53 0.39 1.44 97.15 0.48 0.00 0.00 0.00 44 W H H 149.08 2.60 14.12 17.32 92.21 52.53 -65.11 -40.53 1.20 0.00 98.80 0.16 0.10 0.83 98.34 0.56 0.00 0.00 0.00 45 D H H 49.92 7.76 13.04 22.58 92.05 49.73 -65.34 -40.07 0.53 0.00 99.46 0.12 0.05 0.31 98.98 0.54 0.00 0.00 0.00 46 S H H 46.34 5.35 14.85 21.87 91.90 50.99 -64.04 -41.15 0.43 0.00 99.57 0.08 0.03 0.25 99.33 0.30 0.00 0.00 0.00 47 Q H H 93.62 2.76 17.76 20.50 92.02 49.95 -65.10 -41.04 0.86 0.00 99.14 0.11 0.05 0.59 99.07 0.18 0.00 0.00 0.00 48 M H H 75.93 6.35 16.91 24.52 92.03 50.35 -65.16 -40.71 1.57 0.00 98.43 0.16 0.09 1.08 98.50 0.16 0.00 0.00 0.00 49 M H H 61.86 9.72 15.86 26.72 91.99 51.11 -64.83 -40.15 1.08 0.00 98.92 0.21 0.08 0.57 99.00 0.14 0.00 0.00 0.00 50 E H H 97.13 4.05 19.26 23.60 91.76 51.45 -64.17 -41.13 0.49 0.00 99.50 0.11 0.04 0.24 99.53 0.08 0.00 0.00 0.00 51 R H H 104.47 4.55 18.91 24.05 91.98 50.17 -64.80 -40.98 0.44 0.00 99.56 0.07 0.03 0.24 99.55 0.10 0.00 0.00 0.00 52 D H H 35.16 11.01 15.40 27.89 91.91 50.94 -64.67 -41.01 0.58 0.00 99.41 0.11 0.05 0.33 99.37 0.14 0.00 0.00 0.00 53 L H H 71.10 7.60 16.28 25.10 92.07 50.75 -64.66 -40.13 0.75 0.00 99.24 0.10 0.06 0.49 99.08 0.26 0.00 0.00 0.00 54 R H H 144.31 2.77 17.69 20.64 92.44 49.90 -66.98 -38.09 1.80 0.01 98.19 0.17 0.14 1.38 97.91 0.40 0.01 0.00 0.00 55 L H H 82.98 6.62 15.80 23.43 94.98 46.52 -74.50 -32.33 6.26 0.05 93.69 0.36 0.58 5.28 93.27 0.44 0.03 0.01 0.02 56 N H H 63.80 8.97 13.41 23.53 100.04 40.48 -95.26 -9.58 25.37 0.47 74.16 3.35 5.20 17.67 72.43 0.79 0.12 0.15 0.31 57 G C C 46.15 3.98 14.49 19.57 101.39 -114.33 80.83 9.70 94.88 1.00 4.12 44.67 23.32 27.26 1.95 1.80 0.00 0.43 0.57 58 G C C 36.81 6.16 11.27 18.88 123.31 104.14 81.87 172.07 92.40 2.89 4.71 47.16 30.42 14.48 1.29 3.54 0.00 1.15 1.96 59 Q C T 142.91 1.88 11.58 14.46 105.76 -65.37 -82.13 63.06 84.79 1.57 13.64 17.28 23.83 43.84 2.54 10.78 0.00 0.76 0.96 60 G C T 62.11 1.31 12.13 13.42 99.00 29.41 -33.98 -5.25 85.48 0.81 13.71 15.26 22.03 48.11 2.53 11.15 0.00 0.38 0.54 61 R C C 138.55 5.09 9.58 16.23 106.55 77.50 -94.59 46.10 81.58 3.27 15.15 36.39 27.44 18.13 3.30 11.14 0.01 1.35 2.24 62 K C C 136.11 3.20 12.26 16.79 110.96 -137.66 -80.03 128.77 87.21 5.14 7.66 59.64 16.29 10.81 2.48 5.37 0.00 2.69 2.73 63 Q C C 98.96 7.97 10.20 19.28 111.78 -104.78 -86.28 124.15 85.84 9.41 4.75 71.75 9.15 3.45 2.41 2.42 0.00 4.21 6.60 64 V C C 80.57 6.22 10.65 18.40 117.07 98.57 -103.96 141.90 89.10 5.98 4.93 73.05 10.15 5.00 2.18 2.78 0.00 2.81 4.02 65 D C S 117.26 2.31 12.17 15.52 99.67 -121.88 -78.84 -14.94 94.79 1.59 3.62 22.94 54.66 17.57 0.89 2.40 0.00 0.89 0.65 66 Q C S 136.11 1.85 13.82 16.06 102.72 52.34 -94.48 30.96 94.85 2.43 2.71 29.88 51.89 13.32 0.62 1.95 0.00 1.36 0.97 67 A C C 42.75 13.13 8.46 21.51 114.81 134.14 -76.11 139.36 95.17 3.85 0.98 85.98 7.95 1.25 0.37 0.60 0.00 2.10 1.74 68 T C C 99.97 2.16 17.96 20.45 119.53 -156.16 -110.22 133.44 85.54 14.06 0.40 79.25 5.29 0.46 0.22 0.18 0.00 4.10 10.51 69 A C C 42.49 15.21 9.11 23.69 116.56 -114.92 -72.96 143.83 98.85 1.10 0.04 96.28 2.74 0.06 0.02 0.01 0.00 0.46 0.42 70 P C C 48.84 7.58 11.69 21.47 114.66 -106.09 -64.04 150.73 99.48 0.32 0.20 98.63 0.76 0.20 0.07 0.06 0.00 0.10 0.19 71 E C T 163.26 0.77 13.80 13.88 92.06 -109.04 -59.69 -32.59 68.98 0.20 30.82 2.57 7.09 58.64 5.96 25.46 0.00 0.10 0.19 72 A C T 70.56 3.30 11.95 16.69 91.94 57.59 -71.35 -15.89 66.44 0.27 33.29 2.95 5.53 56.73 6.71 27.74 0.00 0.14 0.21 73 F C C 54.58 14.71 8.09 22.22 100.10 62.02 -92.14 8.02 57.73 2.33 39.94 37.86 9.24 9.59 8.10 32.90 0.00 1.11 1.19 74 K C C 131.08 3.84 13.55 19.16 94.08 97.87 -66.05 -28.94 69.72 2.75 27.53 35.04 13.24 21.57 10.99 16.22 0.02 1.28 1.64 75 H C C 130.18 2.91 13.99 17.63 98.84 50.47 -90.58 -0.18 69.91 3.82 26.27 26.81 17.50 26.59 9.94 15.22 0.06 1.74 2.14 76 N C C 63.44 11.41 10.11 22.05 108.86 92.33 -83.65 106.21 79.27 2.40 18.33 49.18 19.42 10.85 9.12 8.81 0.01 1.01 1.60 77 H C C 109.94 5.42 13.40 20.18 106.24 102.89 -89.96 41.58 75.11 2.28 22.61 46.25 17.82 11.37 12.43 9.73 0.01 1.03 1.36 78 V C C 86.53 5.34 13.22 19.86 97.84 85.79 -71.64 -28.85 64.76 3.09 32.15 34.52 14.38 16.45 16.61 14.96 0.03 1.62 1.44 79 W C C 125.93 8.38 10.77 20.25 101.08 65.79 -80.72 -13.96 57.71 5.78 36.51 32.35 11.27 14.54 17.76 18.46 0.06 3.53 2.04 80 K C C 135.37 3.60 12.74 17.79 102.11 76.31 -82.91 -4.77 58.19 8.25 33.56 32.43 11.44 14.55 17.87 15.69 0.08 5.32 2.63 81 S C C 76.49 3.48 11.19 15.97 103.15 60.44 -87.86 18.85 63.63 8.51 27.87 35.97 13.32 14.78 14.84 12.83 0.08 5.34 2.84 82 E C C 106.58 6.40 8.37 16.40 113.68 109.03 -89.00 133.17 75.40 7.54 17.06 49.25 18.17 8.04 10.41 6.69 0.02 4.08 3.33 83 R C C 160.16 2.44 9.97 14.16 115.86 -135.43 -92.09 133.59 85.82 3.59 10.59 62.11 18.14 5.97 5.01 5.33 0.00 2.22 1.22 84 P C C 103.84 3.08 8.11 13.17 107.70 -113.17 -70.50 135.08 86.61 2.90 10.50 60.17 11.90 14.97 3.31 6.78 0.00 1.97 0.90 85 L C C 129.41 2.06 7.75 11.44 107.95 -143.23 -88.99 85.66 90.00 3.07 6.93 77.99 2.14 11.21 2.55 2.91 0.00 2.00 1.21 86 I C C 117.99 3.87 9.40 14.95 107.88 75.91 -91.90 82.17 99.82 0.16 0.02 99.74 0.10 0.05 0.01 0.00 0.00 0.09 0.01