# 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 100.64 6.96 11.98 20.13 109.62 -158.02 -86.32 114.87 99.79 0.05 0.16 99.68 0.10 0.07 0.11 0.01 0.00 0.02 0.01 1 E C C 122.33 3.45 11.18 15.98 102.48 65.83 -76.02 -13.28 53.50 0.72 45.77 45.78 1.31 6.27 43.62 2.36 0.00 0.33 0.32 2 D H H 100.33 3.21 10.80 15.40 98.91 62.33 -73.54 -25.03 42.04 0.63 57.33 26.73 5.56 9.82 54.26 3.06 0.01 0.28 0.28 3 N H H 95.96 3.46 12.25 16.89 97.84 60.18 -74.31 -22.79 30.16 0.50 69.34 19.87 4.14 7.01 65.54 3.01 0.00 0.23 0.21 4 Y H H 115.92 4.57 13.52 19.29 94.15 61.36 -66.75 -39.40 11.30 0.25 88.45 6.86 1.90 3.38 85.64 1.98 0.01 0.12 0.10 5 A H H 44.58 6.38 14.31 22.24 92.70 52.09 -64.78 -40.94 4.22 0.06 95.72 2.29 0.61 1.48 94.65 0.93 0.00 0.03 0.02 6 A H H 48.46 4.21 15.84 21.17 92.20 51.21 -64.53 -40.98 2.04 0.03 97.93 0.93 0.28 0.85 97.38 0.54 0.00 0.01 0.01 7 D H H 75.64 3.33 17.46 21.04 92.27 50.48 -65.57 -40.60 1.64 0.03 98.33 0.72 0.21 0.73 97.90 0.41 0.00 0.01 0.01 8 V H H 59.39 6.28 16.04 23.60 92.08 49.85 -64.83 -41.85 1.29 0.03 98.69 0.49 0.15 0.62 98.38 0.34 0.00 0.01 0.01 9 Q H H 83.50 6.91 16.73 24.54 92.07 50.81 -63.96 -41.07 1.53 0.03 98.44 0.51 0.17 0.81 98.05 0.44 0.00 0.01 0.00 10 R H H 130.16 3.24 18.29 21.80 92.24 50.31 -65.09 -40.83 3.06 0.04 96.90 0.74 0.30 1.93 96.25 0.73 0.01 0.02 0.01 11 Q H H 93.94 3.88 18.50 22.51 92.33 49.43 -66.02 -40.71 6.36 0.06 93.58 1.26 0.68 4.32 92.74 0.93 0.02 0.03 0.03 12 F H H 76.66 8.44 16.31 25.79 92.62 49.47 -66.58 -40.50 13.31 0.20 86.49 4.12 2.09 7.21 85.31 1.05 0.02 0.08 0.10 13 N H H 68.69 8.19 17.76 26.57 93.52 51.19 -66.56 -39.54 17.61 0.30 82.09 7.86 2.56 7.25 80.93 1.12 0.01 0.13 0.14 14 R H H 126.02 4.94 18.80 24.10 92.95 50.67 -66.39 -40.75 12.87 0.18 86.95 3.22 1.98 7.83 85.46 1.32 0.03 0.08 0.08 15 T H H 73.14 3.15 20.45 23.16 93.20 47.26 -66.69 -41.84 11.47 0.15 88.38 2.72 1.68 7.18 87.06 1.20 0.02 0.07 0.06 16 A H H 30.68 9.29 18.07 28.73 92.12 49.55 -64.91 -42.41 7.79 0.11 92.10 2.43 1.11 4.25 91.11 0.99 0.01 0.05 0.04 17 F H H 49.05 14.14 17.47 31.86 92.30 49.38 -64.57 -42.09 3.22 0.05 96.73 1.15 0.42 1.60 96.25 0.55 0.00 0.02 0.01 18 D H H 71.01 5.28 21.18 26.76 91.62 50.76 -64.05 -41.49 1.25 0.01 98.74 0.41 0.14 0.62 98.50 0.31 0.00 0.01 0.00 19 S H H 52.94 3.61 21.66 24.94 91.69 50.11 -64.68 -41.40 0.78 0.01 99.21 0.19 0.07 0.44 99.06 0.23 0.00 0.00 0.00 20 L H H 39.46 12.76 18.74 32.10 92.10 49.80 -64.88 -42.17 0.49 0.00 99.51 0.10 0.04 0.29 99.41 0.16 0.00 0.00 0.00 21 Y H H 66.90 13.95 18.49 32.35 91.94 50.68 -63.78 -41.84 0.45 0.00 99.54 0.08 0.03 0.28 99.45 0.15 0.00 0.00 0.00 22 K H H 115.56 3.27 22.09 25.22 91.52 50.23 -64.07 -41.60 0.73 0.00 99.27 0.10 0.04 0.52 99.12 0.22 0.00 0.00 0.00 23 I H H 78.86 4.78 21.40 26.26 92.00 48.20 -65.12 -42.38 1.56 0.01 98.43 0.19 0.11 1.21 98.17 0.31 0.00 0.00 0.00 24 C H H 24.09 14.19 17.82 32.61 92.40 47.80 -65.59 -42.01 4.07 0.03 95.90 0.59 0.36 3.01 95.60 0.41 0.01 0.01 0.01 25 Y H H 73.51 12.19 18.39 30.87 92.12 49.66 -64.65 -41.45 6.13 0.08 93.79 1.06 0.69 4.51 92.53 1.10 0.04 0.04 0.03 26 N H H 87.95 3.01 21.41 23.92 92.19 50.00 -65.80 -40.03 8.10 0.11 91.79 1.50 0.95 5.77 89.80 1.83 0.05 0.06 0.04 27 S H H 40.25 5.91 18.57 25.59 92.58 50.29 -65.89 -40.75 12.08 0.31 87.61 2.58 1.57 8.25 84.61 2.61 0.10 0.17 0.11 28 L H H 31.67 12.60 14.38 28.22 93.07 50.97 -66.00 -40.75 13.70 1.55 84.75 4.58 2.57 7.86 79.74 3.46 0.26 1.10 0.42 29 V H H 59.64 6.86 14.13 22.65 93.30 50.35 -66.29 -39.69 16.17 5.49 78.34 7.68 3.32 6.99 73.23 3.31 0.29 4.12 1.06 30 Q H H 128.59 1.45 15.12 16.14 94.02 51.10 -68.21 -36.20 23.19 4.19 72.61 11.26 3.86 9.73 67.27 3.61 0.16 3.29 0.83 31 K H H 135.55 2.91 12.79 16.75 95.81 47.54 -74.34 -31.27 33.75 1.85 64.40 7.55 5.40 21.79 59.72 3.53 0.25 1.16 0.61 32 N C T 96.57 4.54 11.50 17.36 100.56 32.85 -100.07 1.60 57.57 0.63 41.80 7.81 8.23 40.38 40.12 2.75 0.08 0.27 0.37 33 G C T 60.89 1.37 12.74 14.45 98.41 -115.68 77.44 10.10 93.83 1.18 4.99 31.21 22.42 40.68 2.59 2.02 0.00 0.64 0.44 34 S C C 58.72 5.95 10.55 18.27 121.70 120.27 -97.05 155.27 90.87 4.50 4.63 57.87 22.57 10.73 2.08 2.49 0.00 3.00 1.25 35 T C C 104.79 2.29 14.67 17.96 114.37 -124.38 -98.27 127.08 84.67 10.09 5.24 61.99 16.16 6.52 2.89 2.43 0.01 7.44 2.56 36 I C C 52.79 15.25 9.14 24.04 117.75 -148.59 -99.56 133.32 85.46 10.50 4.04 73.02 10.99 1.57 3.52 0.96 0.01 6.99 2.94 37 D C C 82.69 3.54 17.46 21.45 108.59 -130.97 -84.85 115.78 92.68 4.31 3.01 90.71 1.62 0.77 2.77 0.33 0.00 3.00 0.78 38 F H H 99.53 10.65 11.83 23.42 94.07 -158.69 -64.03 -34.95 12.48 0.28 87.24 7.93 1.95 3.50 83.32 3.03 0.00 0.17 0.09 39 Q H H 123.15 1.77 16.44 18.09 92.04 54.97 -64.33 -40.10 4.85 0.11 95.03 1.58 0.68 2.64 90.48 4.50 0.01 0.08 0.03 40 K H H 106.03 4.10 17.10 21.92 92.63 48.73 -66.99 -39.62 3.72 0.11 96.16 1.23 0.49 1.97 91.11 5.08 0.01 0.09 0.02 41 Q H H 39.42 14.39 13.91 28.69 92.36 51.02 -65.91 -40.55 4.58 0.16 95.25 1.80 0.65 2.19 91.65 3.55 0.01 0.12 0.04 42 I H H 66.07 7.18 17.48 25.85 92.18 50.59 -64.34 -41.93 6.90 0.32 92.78 3.37 1.04 2.77 91.15 1.36 0.01 0.21 0.08 43 D H H 82.10 2.27 20.92 22.01 92.08 50.30 -64.84 -40.74 8.65 0.18 91.17 4.23 0.97 3.48 90.10 1.06 0.01 0.10 0.06 44 C H H 33.14 9.79 17.41 28.73 92.09 50.38 -64.93 -41.77 6.97 0.12 92.90 2.91 0.85 3.24 91.84 1.04 0.01 0.06 0.05 45 H H H 56.84 13.64 17.41 31.11 91.99 51.35 -64.02 -41.39 3.77 0.09 96.14 2.03 0.41 1.43 95.41 0.64 0.00 0.04 0.03 46 Q H H 95.39 3.66 20.67 24.28 91.95 51.17 -64.62 -40.83 1.77 0.05 98.18 1.02 0.18 0.64 97.86 0.27 0.00 0.02 0.01 47 R H H 119.67 3.73 20.66 24.40 92.15 49.79 -65.42 -41.02 1.15 0.03 98.83 0.44 0.12 0.56 98.63 0.23 0.00 0.01 0.01 48 L H H 37.00 14.69 17.04 31.99 92.21 50.30 -64.34 -41.78 0.77 0.01 99.22 0.26 0.08 0.39 99.10 0.17 0.00 0.01 0.00 49 I H H 64.10 9.60 18.60 28.78 92.03 49.92 -64.04 -41.52 0.48 0.01 99.51 0.13 0.04 0.26 99.43 0.13 0.00 0.00 0.00 50 Q H H 102.29 2.43 20.98 22.55 92.14 50.74 -64.91 -41.05 0.62 0.01 99.37 0.12 0.04 0.39 99.27 0.18 0.00 0.00 0.00 51 V H H 49.21 8.05 18.35 27.61 92.33 49.06 -65.08 -42.40 1.10 0.01 98.89 0.15 0.07 0.78 98.65 0.34 0.00 0.00 0.00 52 F H H 51.74 14.95 15.84 30.71 92.52 48.86 -65.59 -39.90 1.78 0.01 98.21 0.21 0.12 1.31 97.66 0.70 0.00 0.00 0.00 53 A H H 53.07 6.88 16.93 24.87 91.72 54.14 -65.83 -33.72 9.01 0.02 90.97 0.56 0.44 7.78 88.76 2.43 0.01 0.01 0.01 54 K H H 135.39 2.52 18.94 21.39 93.09 52.58 -72.37 -28.26 27.74 0.05 72.21 1.06 1.17 25.24 69.88 2.59 0.02 0.02 0.03 55 I H H 64.58 11.13 15.21 26.78 99.61 46.70 -90.72 -17.77 36.42 0.31 63.27 4.79 5.10 26.61 60.89 2.23 0.07 0.11 0.19 56 A C H 38.61 11.93 13.90 26.37 105.33 77.91 -76.42 28.29 57.40 0.96 41.64 35.03 14.16 7.12 39.95 2.97 0.00 0.40 0.36 57 P H H 73.06 5.19 17.40 23.38 100.04 -74.28 -66.70 -27.23 48.34 1.68 49.98 34.39 5.31 7.33 48.05 3.42 0.00 1.13 0.35 58 I H H 78.04 8.03 16.67 25.50 95.82 57.02 -68.66 -38.04 24.64 9.67 65.70 17.17 3.71 4.46 60.34 4.25 0.04 9.16 0.87 59 V H H 55.21 10.79 16.32 27.49 95.19 54.84 -68.45 -40.01 16.39 14.02 69.59 11.64 2.09 2.66 65.54 3.12 0.02 14.28 0.65 60 V H H 63.74 7.86 17.27 25.81 94.15 52.15 -67.21 -41.15 15.40 15.54 69.07 10.49 1.88 2.59 65.45 2.72 0.02 16.28 0.56 61 K H H 107.76 4.76 19.34 24.30 93.96 50.61 -66.73 -39.77 16.41 13.73 69.87 10.87 2.01 3.06 66.67 2.53 0.02 14.28 0.55 62 V H H 52.90 9.79 16.10 26.75 93.49 51.43 -66.90 -41.13 17.36 10.23 72.41 11.20 2.47 3.70 69.05 2.59 0.03 10.40 0.56 63 E H H 85.99 8.33 17.01 25.85 93.49 51.31 -66.34 -39.51 20.41 6.79 72.81 13.19 2.85 4.69 69.35 2.72 0.03 6.60 0.57 64 Q H H 99.49 3.74 17.99 22.03 93.57 51.46 -67.35 -39.38 23.90 4.01 72.08 13.75 4.17 6.96 67.65 3.41 0.05 3.43 0.58 65 D H H 74.64 4.92 16.66 22.38 94.65 50.61 -68.57 -36.88 28.14 2.47 69.39 16.48 4.57 8.39 64.49 3.74 0.04 1.77 0.54 66 A H H 43.85 8.98 13.15 23.36 94.70 54.08 -67.75 -36.34 27.37 1.89 70.74 15.15 5.06 9.16 63.56 5.24 0.05 1.22 0.56 67 A H H 67.62 4.97 14.21 20.21 94.87 55.35 -70.10 -31.98 32.58 2.00 65.42 15.05 6.08 13.33 57.36 6.15 0.10 1.24 0.68 68 S H H 84.24 2.07 13.72 16.34 97.99 55.62 -80.03 -11.71 46.40 2.28 51.32 16.34 9.61 22.14 43.49 6.09 0.15 1.25 0.94 69 S C T 72.54 4.61 11.36 17.31 102.46 67.19 -86.97 8.83 68.50 2.10 29.41 20.47 17.11 31.54 23.72 5.10 0.07 0.95 1.05 70 G C T 54.14 3.31 12.66 17.10 103.11 -103.39 81.23 6.98 84.99 1.71 13.30 27.51 22.05 36.34 7.21 5.19 0.01 0.80 0.89 71 G C C 44.97 5.94 12.13 19.33 112.02 -89.89 67.15 120.41 80.48 3.62 15.90 41.15 20.82 19.26 7.33 7.90 0.02 1.82 1.69 72 A C C 72.83 5.12 12.55 18.98 105.27 -32.87 -83.75 62.40 70.49 8.71 20.80 42.80 14.67 13.38 10.58 10.00 0.04 5.17 3.36 73 A C C 71.06 5.08 12.36 18.94 110.01 60.84 -86.05 121.93 68.86 10.79 20.35 44.36 12.36 12.38 9.76 10.41 0.04 7.13 3.57 74 A C C 71.81 5.44 11.79 18.68 108.15 -131.73 -83.30 108.53 74.42 9.57 16.01 36.35 15.47 23.85 6.88 8.35 0.05 6.15 2.90 75 G C C 48.91 4.78 12.39 18.52 108.65 11.72 78.09 5.85 83.53 7.38 9.09 34.09 20.53 30.27 2.64 5.80 0.01 4.81 1.86 76 G C C 44.65 5.60 10.81 17.97 116.85 -150.28 -109.22 170.21 84.65 8.95 6.40 50.58 21.59 12.76 1.60 4.84 0.00 5.96 2.67 77 E C C 137.28 2.86 10.40 14.89 111.25 -102.88 -89.99 125.24 78.06 12.80 9.14 52.04 16.03 10.05 2.63 6.49 0.01 8.73 4.03 78 D C C 111.07 2.74 8.58 13.18 108.10 -130.23 -87.53 105.10 80.05 10.09 9.86 52.42 14.95 12.93 2.44 7.32 0.01 7.57 2.36 79 E C C 138.82 2.63 8.06 12.52 110.96 -149.57 -91.13 113.08 87.52 5.96 6.52 79.20 2.35 7.06 2.05 3.39 0.00 4.33 1.62 80 E C C 141.98 2.46 10.56 14.69 110.31 -138.55 -87.26 121.81 99.84 0.12 0.03 99.77 0.08 0.06 0.01 0.00 0.00 0.06 0.01