# 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 S C C 62.21 4.87 14.32 20.18 109.86 -127.66 -84.80 143.91 99.81 0.03 0.16 99.68 0.09 0.09 0.11 0.01 0.00 0.01 0.01 1 R H H 143.29 4.48 11.88 17.78 96.18 57.36 -68.39 -31.91 33.76 0.26 65.98 25.43 1.57 6.78 63.84 2.15 0.00 0.11 0.13 2 K H H 122.33 4.48 12.74 18.67 93.57 58.33 -65.92 -39.58 18.59 0.20 81.22 8.54 3.21 7.44 77.27 3.34 0.01 0.09 0.09 3 E H H 114.08 3.33 14.83 18.97 93.48 51.84 -66.62 -38.67 13.04 0.17 86.80 6.12 2.15 5.18 82.28 4.12 0.01 0.08 0.07 4 S H H 55.50 3.86 15.76 20.47 93.39 51.47 -66.52 -39.46 11.83 0.14 88.03 5.66 1.86 4.69 84.46 3.21 0.01 0.07 0.06 5 Y H H 86.20 8.60 16.25 25.85 92.50 50.71 -66.08 -40.40 7.09 0.06 92.84 2.63 1.05 3.37 91.38 1.51 0.01 0.03 0.03 6 S H H 35.41 9.96 16.41 27.55 92.29 52.47 -64.61 -40.47 5.92 0.05 94.03 1.89 0.66 3.21 93.42 0.78 0.00 0.02 0.02 7 V H H 68.89 4.71 19.38 24.52 91.98 50.74 -64.51 -42.00 2.73 0.01 97.26 0.45 0.24 1.94 97.04 0.33 0.00 0.00 0.00 8 Y H H 103.19 5.31 20.27 25.96 91.92 50.12 -64.32 -42.80 0.69 0.00 99.30 0.12 0.06 0.41 99.31 0.10 0.00 0.00 0.00 9 V H H 32.72 13.39 17.90 31.94 91.96 49.56 -64.21 -42.81 0.18 0.00 99.82 0.03 0.01 0.10 99.83 0.04 0.00 0.00 0.00 10 Y H H 73.99 11.73 18.22 30.44 91.93 50.53 -64.05 -41.53 0.09 0.00 99.91 0.01 0.00 0.05 99.92 0.02 0.00 0.00 0.00 11 K H H 107.38 3.21 21.63 24.26 91.92 50.22 -64.70 -41.50 0.14 0.00 99.86 0.01 0.00 0.10 99.87 0.02 0.00 0.00 0.00 12 V H H 47.72 7.09 18.84 27.26 91.83 49.10 -64.41 -42.29 0.25 0.00 99.75 0.02 0.01 0.18 99.76 0.03 0.00 0.00 0.00 13 L H H 23.11 14.91 14.17 30.07 91.88 50.35 -64.27 -40.44 0.38 0.00 99.62 0.03 0.02 0.28 99.57 0.11 0.00 0.00 0.00 14 K H H 104.26 6.99 15.60 23.72 91.99 52.67 -64.96 -37.26 1.67 0.00 98.33 0.08 0.07 1.45 98.05 0.34 0.00 0.00 0.00 15 Q H H 128.14 1.50 17.23 17.93 93.29 49.75 -69.57 -37.15 4.41 0.00 95.59 0.13 0.18 4.05 95.30 0.33 0.00 0.00 0.00 16 V H H 77.74 5.86 14.56 21.56 98.68 37.57 -86.05 -34.00 7.98 0.02 92.00 0.31 0.97 6.48 92.02 0.19 0.02 0.00 0.02 17 H C C 66.28 9.45 10.18 21.11 111.82 23.68 -132.95 69.89 99.16 0.21 0.63 61.15 36.96 0.95 0.56 0.10 0.00 0.05 0.23 18 P C T 92.60 4.48 11.16 18.04 94.59 171.54 -63.07 -26.54 86.19 0.22 13.60 13.74 6.41 65.71 2.83 11.05 0.00 0.11 0.15 19 D C T 130.14 0.62 14.38 13.43 95.56 54.48 -83.68 1.75 82.78 0.19 17.03 6.45 8.91 66.90 4.53 12.95 0.00 0.09 0.16 20 T C S 57.96 9.18 10.85 21.18 99.87 87.12 -91.44 -3.82 82.75 0.58 16.68 29.08 33.26 20.98 6.11 9.77 0.00 0.20 0.60 21 G C C 41.27 4.13 16.91 21.91 102.29 -123.92 78.96 8.19 85.00 0.96 14.03 46.00 24.45 14.53 11.07 2.90 0.00 0.33 0.72 22 I C H 55.22 13.13 12.79 26.26 99.61 118.98 -80.44 -15.85 53.91 1.03 45.06 39.51 8.12 5.85 43.48 2.13 0.00 0.34 0.58 23 S H H 53.16 7.86 15.60 24.50 95.16 85.09 -66.21 -43.78 20.10 0.23 79.67 13.19 3.02 4.47 77.49 1.64 0.00 0.09 0.10 24 S H H 79.30 1.80 18.25 19.40 93.12 44.79 -67.11 -39.15 4.55 0.03 95.41 1.58 0.75 2.17 94.22 1.25 0.00 0.02 0.01 25 K H H 124.82 2.60 18.58 21.16 92.59 47.86 -66.99 -40.48 2.45 0.02 97.53 0.76 0.32 1.28 96.70 0.93 0.00 0.01 0.01 26 A H H 19.41 13.56 14.12 28.75 92.35 50.17 -65.16 -41.77 1.61 0.01 98.38 0.48 0.17 0.83 97.95 0.56 0.00 0.00 0.00 27 M H H 75.24 8.65 17.14 26.79 92.00 51.50 -63.50 -41.11 0.72 0.00 99.27 0.19 0.06 0.36 99.18 0.21 0.00 0.00 0.00 28 G H H 38.48 2.33 19.83 21.34 91.62 51.18 -63.79 -41.89 0.78 0.00 99.22 0.14 0.04 0.46 99.18 0.17 0.00 0.00 0.00 29 I H H 81.15 4.71 19.31 24.54 92.01 48.96 -65.16 -41.99 0.58 0.00 99.42 0.10 0.04 0.35 99.38 0.13 0.00 0.00 0.00 30 M H H 51.60 12.78 16.09 29.46 92.00 50.24 -64.40 -41.56 0.51 0.00 99.49 0.09 0.03 0.28 99.47 0.11 0.00 0.00 0.00 31 N H H 79.81 5.49 18.64 24.91 91.81 51.05 -63.90 -40.22 0.79 0.00 99.20 0.13 0.04 0.49 99.19 0.14 0.00 0.00 0.00 32 S H H 61.83 2.21 19.84 21.03 91.92 50.53 -65.17 -41.15 1.19 0.00 98.81 0.13 0.06 0.82 98.79 0.19 0.00 0.00 0.00 33 F H H 84.51 7.07 18.21 26.29 92.16 49.51 -65.10 -41.92 1.17 0.00 98.83 0.16 0.08 0.77 98.78 0.21 0.00 0.00 0.00 34 V H H 43.80 11.31 16.21 28.50 91.99 50.23 -64.33 -41.98 0.84 0.00 99.16 0.17 0.07 0.48 99.16 0.12 0.00 0.00 0.00 35 N H H 83.92 3.33 19.20 22.65 91.79 50.68 -64.11 -40.79 0.96 0.00 99.03 0.19 0.06 0.57 99.06 0.12 0.00 0.00 0.00 36 D H H 77.65 2.61 19.65 21.67 92.02 50.14 -65.16 -41.06 1.01 0.00 98.98 0.16 0.06 0.64 99.00 0.13 0.00 0.00 0.00 37 I H H 50.88 9.90 17.09 28.18 92.00 50.06 -64.61 -42.48 0.53 0.00 99.47 0.08 0.03 0.33 99.46 0.10 0.00 0.00 0.00 38 F H H 79.53 10.20 16.92 27.83 91.78 50.53 -63.84 -41.42 0.32 0.00 99.68 0.05 0.02 0.18 99.65 0.10 0.00 0.00 0.00 39 E H H 117.70 2.22 20.07 21.70 91.82 50.28 -64.71 -40.94 0.44 0.00 99.56 0.05 0.02 0.28 99.50 0.14 0.00 0.00 0.00 40 R H H 126.45 3.49 19.76 23.28 92.02 49.06 -65.55 -41.31 1.03 0.00 98.97 0.10 0.06 0.73 98.88 0.22 0.00 0.00 0.00 41 I H H 40.98 13.07 16.49 30.25 92.36 47.71 -65.85 -41.62 2.23 0.01 97.75 0.32 0.20 1.48 97.70 0.28 0.00 0.01 0.00 42 A H H 45.64 7.26 17.97 26.37 91.78 51.14 -63.39 -41.07 4.70 0.02 95.27 0.80 0.42 3.07 95.14 0.54 0.01 0.01 0.01 43 G H H 37.68 2.42 20.67 22.18 92.12 50.34 -64.33 -42.29 10.76 0.05 89.19 1.65 1.03 7.59 88.70 0.99 0.01 0.02 0.02 44 E H H 83.09 6.31 19.79 26.73 92.38 49.02 -66.21 -40.59 6.79 0.04 93.17 1.81 0.92 3.84 92.00 1.37 0.01 0.02 0.02 45 A H H 24.99 13.35 15.26 29.50 92.12 52.34 -63.82 -40.47 4.29 0.04 95.67 1.38 0.51 2.19 93.54 2.34 0.00 0.02 0.01 46 S H H 58.85 4.11 19.37 23.85 91.92 51.78 -64.52 -39.39 5.24 0.05 94.71 1.31 0.55 3.17 91.26 3.64 0.01 0.03 0.02 47 R H H 135.49 2.24 19.85 21.35 92.37 50.27 -66.06 -39.73 6.82 0.10 93.08 1.40 0.79 4.54 89.00 4.16 0.02 0.06 0.03 48 L H H 51.61 8.83 15.18 25.61 92.93 50.26 -67.18 -38.28 9.13 0.22 90.65 2.35 1.25 5.53 85.57 5.07 0.03 0.14 0.06 49 A H H 39.72 8.82 12.92 23.32 93.27 55.62 -66.12 -35.12 20.38 0.48 79.14 4.83 2.29 13.12 72.97 6.25 0.06 0.29 0.18 50 H H H 132.05 2.14 14.85 17.23 95.47 53.63 -73.22 -24.68 34.30 0.72 64.98 7.04 3.93 23.43 58.51 6.27 0.09 0.40 0.32 51 Y H H 150.31 2.87 12.55 16.43 99.26 52.83 -80.26 -22.12 47.05 1.24 51.71 12.14 10.33 26.06 44.93 5.14 0.16 0.56 0.67 52 N C T 88.82 5.50 10.44 17.44 107.19 43.88 -98.94 71.43 68.32 1.00 30.68 21.96 13.60 32.80 26.28 4.33 0.03 0.41 0.58 53 K C T 160.35 2.06 11.63 15.10 98.06 -136.37 -48.45 6.63 78.16 0.77 21.08 22.26 19.14 37.31 13.86 6.56 0.01 0.31 0.54 54 R C C 156.27 3.11 11.64 16.16 107.68 86.22 -92.49 87.75 80.25 1.34 18.41 33.50 20.27 27.20 9.27 8.32 0.01 0.58 0.86 55 S C C 69.21 6.09 11.50 19.06 109.47 -155.64 -90.62 88.24 84.95 2.80 12.25 45.28 22.88 17.40 4.62 7.16 0.00 1.54 1.12 56 T C C 89.31 4.71 15.34 21.34 115.96 72.51 -102.65 131.93 82.53 9.71 7.75 55.60 17.48 9.67 3.69 4.16 0.01 6.75 2.64 57 I C C 39.06 17.12 10.23 26.91 118.51 -148.61 -103.27 131.98 86.56 11.85 1.59 73.58 12.00 0.75 1.38 0.45 0.00 6.86 4.98 58 T C C 64.81 3.61 20.76 24.01 123.02 -138.92 -87.54 162.75 93.77 5.04 1.19 92.88 1.29 0.29 1.03 0.15 0.00 3.09 1.28 59 S H H 56.50 11.67 13.17 25.31 91.72 -106.41 -59.20 -38.80 2.40 0.01 97.59 0.65 0.40 1.12 97.44 0.38 0.00 0.00 0.00 60 R H H 155.59 2.01 18.65 20.59 91.77 53.64 -63.99 -39.79 0.79 0.00 99.21 0.12 0.07 0.48 99.04 0.28 0.00 0.00 0.00 61 E H H 80.78 8.03 18.71 27.44 91.79 49.43 -66.03 -40.62 0.30 0.00 99.70 0.06 0.02 0.17 99.47 0.28 0.00 0.00 0.00 62 I H H 15.72 20.36 15.54 35.86 91.95 50.07 -64.03 -43.08 0.14 0.00 99.86 0.03 0.01 0.07 99.82 0.08 0.00 0.00 0.00 63 Q H H 67.75 11.58 20.26 31.89 91.25 50.79 -62.73 -41.63 0.17 0.00 99.83 0.02 0.01 0.10 99.81 0.05 0.00 0.00 0.00 64 T H H 63.12 3.86 23.44 26.95 91.72 49.66 -64.63 -41.83 0.35 0.00 99.65 0.03 0.01 0.25 99.60 0.10 0.00 0.00 0.00 65 A H H 17.98 13.81 19.78 34.40 91.77 50.78 -64.11 -41.93 0.54 0.00 99.45 0.04 0.02 0.41 99.24 0.29 0.00 0.00 0.00 66 V H H 13.48 20.94 17.85 38.46 91.76 50.14 -64.29 -41.32 0.83 0.00 99.17 0.06 0.04 0.65 98.10 1.14 0.00 0.00 0.00 67 R H H 114.71 9.36 20.57 30.17 91.20 53.67 -64.26 -34.46 2.75 0.01 97.24 0.15 0.13 2.38 94.63 2.71 0.00 0.00 0.00 68 L H H 91.26 6.01 21.19 27.42 92.12 54.12 -70.13 -29.15 12.37 0.01 87.62 0.32 0.43 11.87 85.15 2.21 0.01 0.00 0.01 69 L H H 48.82 14.82 17.46 32.03 96.22 46.33 -87.64 -22.19 26.24 0.08 73.69 1.31 2.73 22.09 72.30 1.43 0.05 0.02 0.06 70 L C S 33.04 18.00 12.30 29.94 113.99 70.27 -105.22 118.11 97.93 0.33 1.74 21.63 74.35 1.79 1.69 0.18 0.00 0.08 0.27 71 P C C 80.73 4.93 16.44 22.43 113.17 -133.55 -68.60 144.44 88.49 0.42 11.09 60.03 12.55 15.49 8.58 2.85 0.00 0.17 0.33 72 G H H 44.17 3.13 16.95 20.52 118.78 20.19 78.24 -154.94 46.91 0.58 52.51 12.29 17.17 18.93 43.57 7.34 0.08 0.21 0.41 73 E H H 129.50 3.06 16.86 20.46 94.12 -23.54 -66.57 -34.64 16.86 0.28 82.87 4.87 3.28 8.97 71.30 11.25 0.06 0.15 0.12 74 L H H 54.30 11.30 14.54 26.82 92.12 55.06 -64.78 -38.50 9.43 0.30 90.27 3.62 1.46 4.43 78.22 11.97 0.02 0.22 0.07 75 A H H 23.74 14.36 13.55 28.57 92.10 54.35 -64.70 -37.93 6.87 0.24 92.89 2.86 0.99 2.98 80.82 12.11 0.01 0.19 0.04 76 K H H 129.19 3.30 19.83 23.56 92.57 52.50 -66.90 -34.67 12.09 0.44 87.47 3.38 1.74 6.91 75.83 11.64 0.05 0.33 0.11 77 H H H 93.16 6.11 18.40 25.23 96.31 50.56 -77.70 -25.13 20.74 1.05 78.22 6.60 3.39 11.40 67.83 9.64 0.11 0.73 0.31 78 A H H 26.94 15.11 14.02 29.29 97.48 71.64 -66.26 -38.82 28.16 3.83 68.00 16.34 5.54 8.47 60.18 5.88 0.09 2.54 0.96 79 V H H 70.86 9.83 16.68 26.79 95.94 51.76 -72.37 -33.23 32.33 6.07 61.61 18.97 5.74 9.51 53.85 6.02 0.13 4.47 1.31 80 S H H 65.96 4.34 17.10 21.98 99.36 59.08 -74.92 -30.58 41.47 4.39 54.14 20.33 8.21 14.53 46.32 6.31 0.16 2.89 1.24 81 E C T 113.80 5.73 16.18 22.74 98.83 46.06 -75.46 -20.45 61.91 0.99 37.10 10.68 11.16 38.94 32.35 5.82 0.07 0.48 0.50 82 G C T 33.45 10.18 15.18 25.65 99.71 30.19 -9.38 -28.46 71.74 0.75 27.51 17.33 13.54 40.58 22.81 5.00 0.02 0.35 0.38 83 T C C 60.56 10.39 14.99 25.90 98.04 66.05 -75.04 -28.77 55.65 2.69 41.66 39.05 8.97 7.57 37.32 4.73 0.01 1.55 0.80 84 K H H 115.38 5.09 18.51 24.26 96.22 69.97 -68.34 -32.70 40.26 5.34 54.39 28.54 6.62 6.60 47.90 5.35 0.03 3.88 1.07 85 A H H 40.23 9.78 15.70 26.56 94.68 61.32 -67.68 -35.72 28.91 6.57 64.52 21.20 4.54 5.15 56.43 6.15 0.03 5.62 0.89 86 V H H 53.70 12.44 14.53 27.24 95.03 54.47 -71.34 -35.63 23.11 7.12 69.77 17.10 3.62 4.40 61.23 6.28 0.04 6.52 0.81 87 T H H 71.45 6.30 15.66 22.99 95.47 57.61 -72.69 -32.89 24.91 5.75 69.34 17.75 3.84 5.18 61.08 6.23 0.04 5.13 0.76 88 K H H 126.10 3.73 15.55 20.11 96.00 56.62 -74.11 -27.31 30.35 4.30 65.35 18.95 5.23 8.07 57.63 5.90 0.06 3.37 0.79 89 Y H H 112.09 8.83 11.17 20.88 100.13 59.26 -84.51 -15.15 37.87 3.11 59.03 21.97 6.86 10.77 53.01 4.54 0.05 1.98 0.82 90 T C H 84.17 5.67 10.84 17.98 105.37 67.78 -89.95 16.54 49.48 2.59 47.93 28.04 8.19 13.69 44.73 3.05 0.03 1.42 0.83 91 S C C 82.87 2.73 10.15 14.40 104.91 82.89 -85.55 37.14 71.94 1.25 26.81 50.44 2.54 17.25 26.71 1.87 0.00 0.63 0.57 92 A C C 80.66 3.53 11.48 16.59 104.79 76.65 -85.27 24.71 99.89 0.04 0.07 99.70 0.10 0.12 0.05 0.00 0.00 0.02 0.01