# 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 133.85 2.93 10.53 15.20 112.98 -160.21 -93.20 124.24 99.42 0.54 0.04 99.29 0.22 0.08 0.01 0.00 0.00 0.31 0.08 1 S C C 87.61 2.22 8.34 12.43 113.97 -142.89 -94.70 131.48 92.73 6.48 0.79 87.93 2.37 2.58 0.29 0.35 0.00 3.38 3.10 2 S C C 78.97 2.85 8.14 12.93 118.15 -141.87 -97.48 139.71 95.18 4.36 0.46 64.47 27.74 3.20 0.12 0.37 0.00 2.51 1.59 3 P C C 109.12 2.15 9.48 13.26 108.14 -111.13 -72.75 132.21 97.84 1.79 0.37 67.76 26.83 3.30 0.09 0.31 0.00 0.97 0.74 4 T C C 98.34 2.92 9.11 14.02 117.08 -121.83 -96.63 133.47 96.96 2.82 0.22 70.35 25.86 0.68 0.09 0.12 0.00 0.92 1.98 5 P C C 83.12 4.16 8.74 14.90 115.08 -107.10 -68.52 149.53 98.42 0.64 0.94 87.11 8.58 2.72 0.44 0.44 0.00 0.28 0.43 6 P C T 110.60 2.01 9.42 13.03 109.04 -98.26 -65.09 139.59 89.54 0.64 9.82 24.96 11.06 54.15 4.44 4.67 0.00 0.32 0.40 7 G C T 61.59 1.15 11.25 12.64 100.49 17.11 82.44 -3.91 82.93 1.11 15.96 19.32 13.20 50.60 9.19 6.43 0.01 0.53 0.73 8 G C C 42.88 4.21 9.19 15.05 114.22 100.68 -65.17 -152.19 60.33 1.55 38.12 32.51 19.98 9.74 29.24 7.01 0.03 0.57 0.92 9 Q H H 127.07 2.31 11.31 14.69 103.08 -30.61 -74.96 -13.06 35.01 1.45 63.54 21.30 7.72 8.40 56.10 5.17 0.04 0.75 0.53 10 R H H 145.96 3.17 11.27 15.74 101.70 56.98 -76.47 -17.30 25.30 1.59 73.10 16.94 4.71 6.12 66.16 4.62 0.03 0.97 0.45 11 T H H 69.04 4.22 11.61 17.33 102.89 57.79 -77.71 -33.53 17.86 1.26 80.87 13.31 2.93 3.74 75.26 3.64 0.01 0.82 0.29 12 L H H 97.04 3.19 12.34 16.60 95.46 45.53 -68.52 -37.80 11.51 0.91 87.58 7.93 2.03 3.08 83.25 2.87 0.02 0.62 0.19 13 Q H H 107.81 2.35 12.96 15.88 93.85 52.52 -67.82 -38.70 10.25 0.89 88.86 6.57 1.75 3.20 84.97 2.69 0.02 0.62 0.18 14 K H H 126.47 2.33 12.60 15.58 93.48 51.73 -67.25 -38.98 10.39 0.75 88.86 6.24 1.84 3.54 85.15 2.52 0.02 0.49 0.18 15 R H H 148.09 2.37 12.05 15.27 93.60 52.06 -68.48 -37.36 11.86 0.65 87.49 6.54 2.16 4.38 83.87 2.44 0.03 0.40 0.18 16 K H H 133.23 1.98 12.38 14.94 95.47 51.84 -70.05 -34.40 15.61 0.71 83.68 8.29 2.86 5.90 79.71 2.57 0.03 0.41 0.24 17 Q H H 119.19 1.98 12.31 14.85 97.41 54.46 -74.35 -27.31 21.36 0.56 78.07 10.17 4.03 8.51 74.28 2.47 0.03 0.27 0.24 18 G H H 44.43 3.10 11.60 15.87 99.85 49.68 -66.59 -23.77 33.09 0.58 66.33 15.73 6.31 12.31 62.18 2.90 0.03 0.25 0.28 19 S H H 70.12 3.26 10.75 15.41 101.21 72.29 -76.08 -22.27 39.82 0.77 59.42 20.93 7.66 12.58 53.81 4.29 0.03 0.35 0.37 20 S H H 83.37 1.89 11.48 14.01 100.86 60.09 -79.22 -13.73 46.02 0.91 53.07 26.27 8.02 12.71 47.39 4.74 0.02 0.41 0.43 21 Q H H 123.37 2.57 10.31 14.20 105.17 81.88 -84.37 34.06 47.35 1.06 51.59 29.82 8.63 9.73 46.16 4.69 0.01 0.49 0.47 22 K C H 137.26 2.68 10.43 14.52 107.23 66.53 -83.83 67.67 49.76 1.26 48.99 34.70 8.74 6.76 44.73 3.95 0.01 0.61 0.50 23 V C H 100.64 2.89 10.35 14.58 106.72 52.54 -83.35 85.32 49.67 1.46 48.87 37.77 5.92 6.33 44.77 3.88 0.00 0.75 0.57 24 A C H 75.34 3.06 10.32 14.81 104.18 52.21 -78.25 9.44 50.22 1.44 48.33 34.81 7.02 8.99 43.00 4.81 0.01 0.71 0.65 25 A C H 79.33 2.62 10.25 14.16 101.72 60.25 -79.48 -1.94 55.28 1.54 43.18 31.65 11.24 13.65 36.42 5.54 0.02 0.71 0.76 26 S C C 80.34 2.58 9.98 13.88 103.86 58.44 -84.67 14.43 61.24 1.81 36.96 34.24 14.12 14.05 30.22 5.58 0.02 0.77 1.00 27 A C C 74.56 3.28 9.04 14.03 112.76 74.13 -91.43 126.18 63.21 1.82 34.98 36.19 18.55 9.64 27.47 6.37 0.02 0.74 1.01 28 P C C 99.92 2.72 9.27 13.57 110.50 -109.62 -75.13 139.96 65.64 1.94 32.43 45.78 8.35 11.55 23.91 8.42 0.01 1.04 0.94 29 K C C 153.64 2.05 9.06 12.57 110.59 -127.27 -88.70 112.42 67.93 2.44 29.63 43.17 11.30 13.74 20.76 8.48 0.01 1.23 1.30 30 K C C 148.97 2.22 8.75 12.54 112.14 -147.56 -92.19 126.15 75.50 2.72 21.78 45.02 15.24 15.49 14.71 6.71 0.01 1.30 1.52 31 N C C 118.32 2.42 8.29 12.44 112.41 -137.15 -91.13 127.58 82.51 2.78 14.72 49.82 16.65 16.10 8.69 5.82 0.00 1.36 1.56 32 T C C 102.76 2.44 8.07 12.19 110.70 -153.81 -91.45 122.54 83.53 2.82 13.65 43.94 19.38 20.64 6.57 6.56 0.01 1.37 1.54 33 N C C 121.35 2.06 8.68 12.07 108.14 -145.27 -90.74 100.29 81.36 3.02 15.63 42.20 20.52 19.13 7.07 7.97 0.01 1.39 1.69 34 S C C 83.49 2.39 8.17 12.12 108.73 84.65 -90.65 99.34 74.09 3.53 22.38 40.26 16.82 17.44 11.13 10.75 0.02 1.67 1.92 35 N C C 121.74 1.94 8.48 11.86 107.14 72.90 -93.36 54.24 65.94 3.37 30.69 32.84 15.65 18.24 16.89 12.98 0.04 1.65 1.71 36 N C C 117.48 2.26 8.28 12.12 107.89 111.32 -93.92 76.32 58.89 3.89 37.22 29.90 13.77 16.06 22.03 14.45 0.06 2.16 1.55 37 S C C 83.69 2.24 8.61 12.30 107.95 111.58 -92.72 97.35 52.41 7.10 40.49 28.55 11.93 12.91 25.27 14.65 0.11 4.66 1.92 38 I H H 127.85 2.17 8.41 12.22 115.78 65.29 -96.66 130.46 40.94 15.51 43.55 23.96 9.25 9.36 28.19 14.53 0.28 11.42 3.02 39 L H H 115.95 3.07 9.12 14.00 111.41 -147.34 -92.97 122.59 37.36 19.93 42.71 23.38 7.30 7.67 27.31 15.20 0.21 15.89 3.04 40 K C C 141.77 3.02 10.33 15.16 113.34 -147.08 -90.57 123.13 42.10 20.85 37.05 26.50 7.80 8.42 22.64 14.42 0.16 17.13 2.94 41 I C C 113.60 4.13 10.12 15.91 111.77 -149.90 -95.07 119.28 47.97 21.27 30.76 27.72 10.71 10.56 19.28 11.38 0.35 15.69 4.31 42 Y C C 144.35 4.51 9.83 16.05 118.62 -118.77 -110.38 130.37 65.04 17.69 17.27 41.36 13.61 9.69 12.11 5.86 0.15 11.86 5.36 43 S C C 58.39 4.67 10.11 16.58 124.17 107.46 -119.57 160.15 77.92 10.65 11.44 48.62 19.96 9.60 7.30 4.29 0.04 6.21 3.98 44 D C T 122.09 1.87 10.52 13.51 96.12 -107.67 -73.19 -14.81 80.22 2.31 17.48 17.50 28.55 35.67 8.07 7.80 0.05 1.17 1.19 45 E C T 148.25 1.40 10.68 12.64 99.09 60.98 -85.16 -5.26 78.79 2.65 18.56 21.72 22.69 35.77 7.86 9.22 0.05 1.33 1.37 46 A C C 56.50 7.17 7.36 15.82 110.85 90.71 -87.13 129.82 77.82 4.87 17.32 40.73 25.66 12.39 6.80 9.53 0.02 2.27 2.59 47 T C C 109.77 1.68 11.23 13.73 106.13 -144.06 -88.57 64.41 80.07 4.27 15.65 38.67 16.37 26.03 5.20 9.66 0.01 2.24 1.81 48 G C C 47.16 4.10 10.83 16.42 117.67 -56.04 105.78 -166.89 77.07 7.05 15.88 31.11 21.67 26.09 3.65 11.23 0.03 4.22 2.00 49 L C C 103.31 5.68 10.12 17.35 113.36 -59.18 -87.38 130.87 68.69 17.36 13.94 47.59 11.84 9.57 3.90 10.07 0.02 12.97 4.04 50 R C C 172.21 2.18 13.28 16.81 113.60 -154.26 -98.09 122.73 62.16 27.11 10.73 42.20 12.42 7.39 4.31 6.70 0.10 18.51 8.37 51 V C C 66.48 10.00 8.52 19.47 122.96 126.23 -112.68 139.07 76.39 21.68 1.93 56.55 18.42 1.39 1.32 0.80 0.01 10.50 11.02 52 D C C 85.63 2.64 15.57 18.40 112.98 -110.84 -73.68 138.92 99.27 0.53 0.20 98.13 1.24 0.09 0.16 0.02 0.00 0.24 0.14 53 P H H 81.57 6.74 10.89 19.39 92.26 -119.91 -58.59 -34.96 3.38 0.01 96.61 0.65 0.40 2.06 96.42 0.45 0.00 0.00 0.00 54 L H H 112.84 1.51 14.76 15.91 92.04 55.07 -64.56 -40.07 1.06 0.00 98.94 0.12 0.07 0.74 98.67 0.38 0.00 0.00 0.00 55 V H H 70.48 3.52 15.09 19.53 91.87 49.35 -65.49 -41.41 0.27 0.00 99.73 0.04 0.02 0.15 99.51 0.27 0.00 0.00 0.00 56 V H H 44.61 9.74 12.77 23.99 91.75 50.19 -64.40 -42.43 0.08 0.00 99.92 0.01 0.00 0.04 99.89 0.06 0.00 0.00 0.00 57 L H H 84.98 4.54 15.89 21.45 91.72 50.28 -63.99 -41.54 0.06 0.00 99.94 0.01 0.00 0.04 99.93 0.03 0.00 0.00 0.00 58 F H H 126.26 1.70 17.93 18.52 91.89 49.53 -64.72 -41.84 0.06 0.00 99.94 0.00 0.00 0.04 99.94 0.02 0.00 0.00 0.00 59 L H H 76.89 5.25 16.80 22.88 92.13 49.24 -65.09 -41.47 0.10 0.00 99.90 0.01 0.00 0.06 99.91 0.02 0.00 0.00 0.00 60 A H H 35.25 9.17 14.72 25.26 91.73 51.08 -64.09 -41.49 0.23 0.00 99.77 0.02 0.01 0.16 99.79 0.02 0.00 0.00 0.00 61 V H H 83.05 2.70 18.39 20.81 91.75 50.03 -64.35 -41.54 0.10 0.00 99.90 0.01 0.00 0.06 99.91 0.01 0.00 0.00 0.00 62 G H H 36.43 2.51 17.68 19.99 91.62 50.56 -63.76 -41.71 0.08 0.00 99.92 0.00 0.00 0.05 99.93 0.01 0.00 0.00 0.00 63 F H H 87.87 6.91 16.12 23.76 92.08 49.76 -65.13 -41.43 0.06 0.00 99.94 0.00 0.00 0.04 99.94 0.01 0.00 0.00 0.00 64 I H H 79.32 6.37 16.34 23.30 91.82 50.67 -63.87 -42.22 0.05 0.00 99.95 0.00 0.00 0.03 99.96 0.01 0.00 0.00 0.00 65 F H H 126.88 1.64 18.67 19.00 91.83 49.70 -64.44 -41.37 0.05 0.00 99.95 0.00 0.00 0.03 99.95 0.01 0.00 0.00 0.00 66 S H H 53.20 3.61 16.99 21.09 91.96 50.44 -64.75 -41.43 0.07 0.00 99.93 0.00 0.00 0.05 99.94 0.01 0.00 0.00 0.00 67 V H H 55.03 8.16 15.22 24.30 91.94 50.15 -64.19 -42.36 0.06 0.00 99.94 0.00 0.00 0.05 99.94 0.01 0.00 0.00 0.00 68 V H H 77.31 3.76 17.24 21.35 91.73 50.04 -63.74 -42.29 0.13 0.00 99.87 0.01 0.00 0.10 99.87 0.02 0.00 0.00 0.00 69 A H H 62.59 1.76 17.75 18.43 91.55 50.25 -63.96 -41.47 0.42 0.00 99.58 0.02 0.02 0.32 99.58 0.06 0.00 0.00 0.00 70 L H H 79.99 4.28 16.23 21.12 91.96 49.74 -64.60 -40.83 0.52 0.00 99.47 0.05 0.03 0.37 99.40 0.16 0.00 0.00 0.00 71 H H H 82.83 7.12 14.51 22.55 91.80 51.02 -64.66 -40.72 1.10 0.01 98.89 0.12 0.07 0.80 98.69 0.30 0.00 0.00 0.00 72 V H H 84.07 1.97 16.51 17.97 91.90 49.84 -64.19 -42.08 1.46 0.01 98.53 0.18 0.11 1.03 98.27 0.39 0.00 0.01 0.00 73 I H H 97.73 1.66 16.04 16.93 91.92 49.30 -64.60 -41.49 2.31 0.04 97.65 0.41 0.23 1.50 97.19 0.63 0.00 0.02 0.01 74 S H H 42.26 5.43 11.78 19.04 91.83 51.18 -64.81 -40.31 6.40 0.09 93.51 1.28 0.65 4.27 92.12 1.59 0.02 0.05 0.03 75 K H H 123.72 3.03 12.40 16.48 92.43 51.41 -65.29 -38.57 11.18 0.10 88.72 1.56 1.09 8.40 86.50 2.31 0.04 0.05 0.04 76 V H H 115.44 0.91 12.03 12.38 93.49 49.40 -68.71 -34.73 16.75 0.24 83.01 2.65 2.37 12.04 80.26 2.38 0.08 0.11 0.11 77 A H H 77.82 1.62 10.28 12.50 95.51 51.18 -82.87 -12.24 39.86 0.96 59.17 7.60 7.58 25.94 54.85 2.89 0.20 0.40 0.53 78 G C T 58.64 1.69 10.28 13.12 99.00 -109.57 76.52 9.72 70.64 1.20 28.16 17.21 10.92 42.67 22.88 5.13 0.03 0.58 0.59 79 K C C 135.93 2.70 8.30 12.84 113.77 124.88 -91.08 133.99 76.60 3.88 19.52 40.00 15.14 21.98 12.31 6.93 0.02 2.28 1.36 80 L C C 129.29 2.00 8.98 12.55 111.16 -141.59 -94.57 113.43 82.66 6.08 11.26 69.61 3.06 10.32 7.11 3.39 0.00 4.19 2.31 81 F C C 133.32 4.87 10.56 17.18 115.14 -163.03 -104.63 130.08 99.55 0.41 0.04 99.42 0.16 0.08 0.02 0.00 0.00 0.26 0.04