# 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 104.51 6.76 13.93 21.80 113.37 -157.16 -93.63 123.98 99.73 0.17 0.10 99.69 0.08 0.06 0.07 0.01 0.00 0.08 0.02 1 I C C 88.50 7.36 10.80 19.46 112.40 -160.01 -94.14 125.51 73.07 5.38 21.55 70.03 1.11 2.65 19.95 1.49 0.00 3.45 1.33 2 T C C 77.63 4.18 12.36 17.80 112.85 -150.81 -89.88 142.35 60.09 8.47 31.45 49.95 4.83 4.54 29.72 2.90 0.01 6.54 1.52 3 I H H 92.10 7.45 11.51 19.86 98.73 -118.95 -71.40 -31.90 34.34 7.69 57.98 25.43 5.19 5.38 49.78 6.44 0.04 6.65 1.10 4 L H H 88.10 6.12 12.47 19.70 97.26 61.49 -72.14 -32.42 24.91 6.52 68.57 16.38 4.26 5.83 56.05 10.52 0.06 6.09 0.82 5 D H H 84.04 3.86 13.85 18.75 96.79 58.05 -71.69 -28.74 23.23 4.50 72.28 14.93 3.64 5.98 58.72 11.94 0.05 4.13 0.61 6 Y H H 111.14 6.82 12.38 20.34 97.82 57.03 -74.06 -32.20 18.12 4.20 77.68 10.55 3.09 5.71 62.71 13.38 0.07 3.96 0.52 7 L H H 80.63 7.85 12.12 20.93 97.21 63.65 -73.10 -30.67 16.40 5.06 78.54 8.64 2.80 5.82 63.66 13.48 0.09 4.98 0.54 8 F H H 127.15 4.25 12.91 18.27 98.76 64.91 -77.16 -24.34 23.53 5.88 70.59 10.42 3.82 9.75 56.45 13.17 0.17 5.39 0.83 9 L H H 104.76 4.19 12.79 18.16 99.49 61.32 -81.96 -8.93 34.75 4.42 60.83 14.81 5.72 15.09 48.91 10.86 0.18 3.39 1.04 10 L C H 80.95 8.28 10.27 19.80 109.51 89.67 -85.42 110.29 54.52 4.21 41.27 27.58 12.55 15.11 34.26 6.57 0.14 2.45 1.35 11 D C C 97.01 3.69 13.70 18.58 105.39 -142.08 -85.77 92.88 73.25 2.71 24.04 53.53 5.55 12.94 20.76 4.56 0.00 1.74 0.92 12 L C C 85.37 8.43 10.07 19.68 101.89 149.55 -82.49 6.45 64.85 1.82 33.32 32.51 8.72 24.16 22.41 10.30 0.02 0.94 0.95 13 N C T 107.86 3.31 12.53 17.13 102.15 93.13 -82.40 2.48 68.30 1.31 30.39 23.82 14.22 31.21 19.73 9.61 0.04 0.59 0.78 14 D C C 84.78 4.94 11.55 18.06 106.69 86.78 -88.32 85.45 71.60 1.25 27.15 36.87 17.46 17.51 18.43 8.43 0.01 0.53 0.77 15 D H H 86.53 4.82 11.61 17.94 100.23 105.70 -73.30 -26.10 44.03 0.78 55.19 25.56 12.04 7.48 51.49 2.76 0.02 0.28 0.38 16 L H H 113.16 1.88 13.41 15.56 93.88 58.60 -65.98 -37.85 16.56 0.27 83.18 5.87 3.35 8.00 80.24 2.27 0.03 0.12 0.12 17 T H H 70.29 4.18 14.44 19.63 93.40 50.62 -66.98 -39.77 12.03 0.31 87.66 5.24 1.92 5.54 85.00 1.98 0.03 0.17 0.12 18 R H H 91.17 8.92 13.93 23.89 93.00 51.51 -65.44 -40.86 3.92 0.12 95.96 1.93 0.65 1.62 94.57 1.12 0.01 0.06 0.03 19 K H H 105.68 4.70 17.09 22.68 92.60 50.90 -65.31 -40.76 2.58 0.10 97.32 1.19 0.37 1.18 96.41 0.75 0.01 0.06 0.03 20 A H H 50.35 3.34 18.00 21.69 92.30 50.65 -64.77 -41.57 2.37 0.11 97.52 1.02 0.31 1.16 96.78 0.62 0.01 0.07 0.03 21 V H H 53.71 7.72 17.17 26.02 92.33 49.69 -65.12 -42.81 2.02 0.12 97.86 0.87 0.26 0.99 97.35 0.42 0.01 0.07 0.03 22 F H H 74.31 10.00 16.95 27.73 92.44 49.92 -64.75 -41.66 2.06 0.08 97.86 0.86 0.29 1.02 97.37 0.37 0.01 0.04 0.03 23 E H H 95.81 4.57 18.88 23.98 92.09 50.50 -64.69 -40.72 2.39 0.05 97.57 0.70 0.31 1.37 97.28 0.28 0.01 0.02 0.02 24 Q H H 93.00 4.33 19.12 23.75 92.41 49.93 -65.98 -40.33 3.29 0.04 96.67 0.73 0.38 2.13 96.45 0.27 0.01 0.02 0.02 25 V H H 49.28 9.87 17.46 28.19 92.39 49.97 -65.12 -42.09 1.82 0.02 98.15 0.57 0.21 0.90 98.17 0.13 0.00 0.01 0.01 26 I H H 66.10 8.67 18.08 27.49 91.97 50.33 -64.26 -42.30 0.36 0.02 99.63 0.12 0.03 0.17 99.61 0.06 0.00 0.01 0.00 27 I H H 83.58 4.21 19.65 24.14 91.88 49.72 -64.47 -42.50 0.20 0.01 99.79 0.04 0.01 0.10 99.79 0.04 0.00 0.01 0.00 28 F H H 88.37 6.54 19.11 26.25 92.10 49.53 -64.92 -42.09 0.16 0.00 99.83 0.03 0.01 0.10 99.84 0.03 0.00 0.00 0.00 29 I H H 53.17 11.15 17.81 29.48 92.24 49.14 -64.75 -42.30 0.21 0.00 99.79 0.03 0.01 0.13 99.79 0.03 0.00 0.00 0.00 30 F H H 92.79 7.34 19.00 26.88 92.32 49.13 -64.95 -41.46 0.51 0.00 99.49 0.06 0.03 0.35 99.49 0.07 0.00 0.00 0.00 31 I H H 81.34 4.81 19.76 24.88 92.12 48.73 -65.29 -41.97 1.38 0.02 98.60 0.17 0.10 1.00 98.56 0.15 0.00 0.01 0.00 32 Y H H 85.48 9.02 18.72 28.27 92.40 49.14 -65.44 -41.31 4.12 0.10 95.78 0.72 0.40 2.91 95.42 0.45 0.01 0.05 0.03 33 C H H 40.02 11.15 17.46 29.25 92.63 49.04 -66.55 -40.71 11.56 0.19 88.25 1.52 1.00 8.79 87.53 0.95 0.03 0.12 0.07 34 T H H 63.92 5.71 19.47 25.72 93.23 48.17 -67.68 -40.36 17.59 0.44 81.97 2.81 2.00 12.79 80.58 1.31 0.06 0.28 0.16 35 M H H 82.30 6.32 19.13 26.03 92.75 50.57 -66.91 -39.93 25.05 1.22 73.73 8.29 4.50 12.66 71.85 1.50 0.06 0.76 0.39 36 N H H 56.05 11.49 17.90 29.54 93.74 50.75 -67.35 -38.77 23.25 0.89 75.86 10.06 3.02 10.20 74.49 1.38 0.02 0.57 0.27 37 F H H 88.61 8.95 18.74 28.05 92.82 51.46 -65.11 -41.29 8.61 0.43 90.96 3.21 1.41 4.57 88.77 1.57 0.03 0.32 0.11 38 L H H 86.27 4.32 20.80 25.07 92.46 49.58 -65.29 -41.35 5.85 0.35 93.80 2.11 0.89 3.30 91.66 1.62 0.03 0.31 0.08 39 A H H 32.15 9.65 18.53 29.27 92.47 50.44 -64.64 -41.73 4.67 0.24 95.09 1.66 0.67 2.64 93.45 1.30 0.02 0.20 0.06 40 W H H 77.04 12.45 18.64 31.32 92.21 49.51 -64.54 -41.85 3.01 0.13 96.85 1.12 0.46 1.59 95.85 0.85 0.01 0.09 0.03 41 S H H 45.35 6.63 19.58 26.84 92.08 50.54 -64.48 -40.92 2.38 0.07 97.56 0.84 0.33 1.27 96.93 0.57 0.01 0.04 0.02 42 T H H 58.31 5.42 20.05 26.02 92.38 49.38 -65.65 -41.43 2.27 0.07 97.65 0.73 0.31 1.30 97.04 0.54 0.02 0.04 0.02 43 V H H 39.62 12.05 17.71 30.51 92.60 48.81 -65.73 -42.13 1.88 0.07 98.05 0.57 0.24 1.10 97.44 0.58 0.01 0.05 0.01 44 V H H 48.62 11.02 17.26 28.90 92.46 48.97 -65.48 -40.96 2.04 0.06 97.90 0.48 0.23 1.29 97.06 0.88 0.01 0.04 0.01 45 E H H 104.52 4.79 18.74 23.88 92.54 50.72 -66.26 -37.91 5.97 0.05 93.98 0.65 0.44 4.79 92.20 1.86 0.02 0.03 0.02 46 L H H 80.90 6.33 17.52 24.50 94.14 47.32 -72.69 -34.64 17.61 0.07 82.32 1.12 1.07 15.34 80.21 2.16 0.04 0.03 0.04 47 I H H 56.95 11.27 15.47 27.38 97.85 41.86 -82.01 -30.90 27.30 0.34 72.36 4.15 4.37 19.53 69.51 2.01 0.10 0.13 0.20 48 W C H 100.50 9.48 14.97 25.27 101.07 62.27 -78.34 -29.39 50.13 1.03 48.83 26.12 13.75 11.32 42.27 5.60 0.03 0.44 0.47 49 P H H 68.44 5.43 15.82 22.47 96.85 53.66 -69.10 -26.70 49.15 0.89 49.96 30.39 5.93 12.70 43.17 6.96 0.01 0.48 0.35 50 T H H 63.90 7.46 14.13 22.79 97.17 58.35 -77.39 -29.67 32.55 1.34 66.11 17.38 6.20 10.12 53.36 11.63 0.05 0.78 0.49 51 H H H 107.71 5.19 14.83 21.06 96.40 65.13 -69.08 -30.35 26.47 1.43 72.10 12.04 5.33 10.32 58.70 12.14 0.10 0.92 0.46 52 F H H 98.48 6.73 14.02 21.92 96.52 52.97 -75.83 -29.54 27.10 2.03 70.87 12.08 5.00 11.16 57.25 12.35 0.15 1.47 0.55 53 F H H 87.96 8.77 12.05 22.04 96.10 60.74 -71.71 -31.58 30.25 3.70 66.05 14.09 6.37 12.01 54.08 9.71 0.17 2.64 0.92 54 N H H 89.05 5.23 13.16 19.77 97.64 57.43 -81.74 -9.16 43.12 3.11 53.78 21.79 8.57 14.71 45.77 6.14 0.07 2.10 0.86 55 R C H 144.25 4.08 11.99 17.55 102.82 65.58 -81.83 3.95 53.31 2.84 43.85 24.88 11.86 17.81 36.92 5.81 0.06 1.80 0.87 56 R C C 154.39 3.18 11.99 16.54 102.74 69.59 -83.22 13.11 61.93 3.30 34.77 33.63 12.14 16.54 29.10 5.46 0.03 2.01 1.09 57 H C C 111.50 6.10 9.75 17.33 108.35 76.71 -92.97 81.05 70.96 3.81 25.23 45.30 11.48 13.49 21.41 4.69 0.01 2.26 1.36 58 S C C 66.69 4.22 11.53 17.17 113.12 83.24 -93.43 140.57 75.02 3.39 21.59 46.30 14.76 13.29 18.31 4.16 0.01 1.93 1.24 59 S C C 73.10 4.03 11.34 16.78 102.21 -120.75 -77.24 -10.93 70.30 2.35 27.35 40.57 18.40 10.76 24.47 3.74 0.01 1.15 0.89 60 S H H 69.88 3.59 12.15 16.94 98.81 72.33 -70.67 -33.06 42.93 0.98 56.09 24.87 11.13 7.68 52.05 3.45 0.01 0.48 0.33 61 Q H H 108.77 3.17 12.89 17.09 96.12 59.98 -69.49 -33.93 20.36 1.20 78.44 11.87 3.90 5.85 72.93 4.27 0.02 0.92 0.25 62 E H H 93.65 5.85 13.26 20.55 94.94 56.56 -68.30 -37.91 13.60 2.33 84.07 8.55 2.22 4.00 77.87 4.77 0.02 2.32 0.26 63 F H H 93.41 6.74 13.47 21.70 93.65 53.12 -66.58 -39.01 9.53 3.09 87.39 5.94 1.54 2.90 81.43 4.67 0.02 3.25 0.25 64 I H H 87.71 3.89 15.83 20.63 93.22 52.21 -66.71 -40.13 10.81 3.93 85.26 6.45 1.69 3.35 80.07 4.11 0.02 3.98 0.34 65 R H H 117.66 4.99 16.75 22.67 93.74 51.75 -67.45 -38.28 16.65 3.79 79.57 8.72 2.47 6.06 74.90 3.81 0.04 3.55 0.45 66 F H H 72.77 10.44 14.43 25.81 94.99 52.78 -68.51 -38.29 22.12 3.06 74.83 12.25 3.82 6.97 70.35 3.50 0.04 2.53 0.54 67 R H H 126.44 4.37 17.61 22.63 94.04 53.57 -66.53 -39.38 25.11 1.66 73.23 11.51 4.11 9.78 70.27 2.75 0.04 1.17 0.38 68 T H H 64.44 4.68 18.41 23.64 94.61 49.80 -68.71 -39.26 27.42 1.22 71.35 12.07 4.34 11.25 68.89 2.32 0.03 0.75 0.35 69 Y H H 67.56 12.14 16.10 28.85 93.39 51.80 -66.20 -41.03 16.41 0.68 82.91 10.12 2.97 3.98 80.94 1.44 0.01 0.35 0.18 70 T H H 51.53 9.26 17.23 27.35 92.65 51.54 -64.89 -40.94 6.22 0.26 93.52 3.75 0.99 1.94 91.98 1.11 0.01 0.16 0.06 71 E H H 100.98 3.21 19.82 22.90 92.39 50.37 -65.32 -40.55 3.68 0.26 96.06 1.82 0.57 1.52 94.72 1.11 0.01 0.20 0.05 72 V H H 50.02 8.00 17.65 27.07 92.40 49.66 -65.36 -42.19 3.15 0.33 96.52 1.40 0.48 1.44 95.21 1.11 0.01 0.29 0.05 73 L H H 48.21 12.63 15.85 29.08 92.51 50.00 -65.19 -41.21 3.04 0.37 96.58 1.12 0.41 1.54 95.39 1.15 0.01 0.34 0.04 74 L H H 81.75 5.65 17.66 24.27 92.49 50.66 -65.97 -38.70 6.54 0.53 92.93 1.71 0.73 4.01 91.20 1.79 0.02 0.47 0.07 75 K H H 120.20 3.32 18.38 22.00 93.01 51.97 -68.06 -35.89 16.26 0.52 83.22 3.21 1.67 11.40 80.75 2.42 0.04 0.37 0.14 76 I H H 60.65 10.95 14.54 26.28 95.37 52.22 -73.43 -34.09 24.51 0.72 74.77 9.02 4.52 11.91 70.13 3.70 0.05 0.40 0.28 77 S H H 54.74 7.85 15.90 24.59 95.78 58.03 -69.61 -32.01 37.04 0.92 62.04 15.62 5.87 16.12 57.17 4.33 0.04 0.47 0.38 78 A H H 60.85 5.03 16.63 22.53 96.89 57.41 -76.82 -18.56 49.36 0.96 49.68 19.74 6.91 23.19 43.99 5.21 0.04 0.48 0.44 79 Y H H 95.72 10.36 14.07 25.13 98.24 66.50 -73.34 -27.70 42.93 1.19 55.88 23.88 8.59 11.21 50.68 4.56 0.02 0.56 0.50 80 N H H 81.82 6.68 16.12 23.71 96.73 64.24 -69.80 -35.02 37.94 0.67 61.39 24.52 5.11 8.28 58.60 2.91 0.01 0.31 0.25 81 D H H 78.90 5.16 17.89 23.65 94.67 55.25 -68.31 -37.15 17.98 0.38 81.64 10.05 3.00 5.70 78.24 2.68 0.01 0.20 0.13 82 F H H 72.84 11.28 16.28 28.11 93.68 53.65 -66.14 -40.79 5.42 0.19 94.39 2.27 0.87 2.61 91.99 2.07 0.02 0.12 0.05 83 F H H 78.75 9.45 16.84 27.22 92.47 51.72 -64.83 -41.12 2.98 0.30 96.72 1.31 0.42 1.44 94.82 1.71 0.02 0.25 0.05 84 Y H H 109.73 4.46 18.77 23.79 92.45 50.81 -64.82 -41.57 2.83 0.60 96.57 1.14 0.38 1.46 94.64 1.71 0.02 0.58 0.06 85 V H H 52.58 7.62 17.43 26.45 92.49 49.38 -65.11 -42.18 3.67 0.73 95.61 1.18 0.48 2.13 93.91 1.50 0.04 0.69 0.08 86 L H H 48.48 11.48 15.83 28.21 92.79 49.31 -66.01 -40.53 7.24 0.63 92.13 1.93 0.97 4.59 89.96 1.87 0.06 0.50 0.12 87 N H H 74.04 6.85 16.76 24.60 92.78 50.77 -67.16 -37.31 18.57 0.43 81.00 3.39 2.22 13.43 77.87 2.57 0.10 0.24 0.18 88 N H H 82.82 4.48 16.70 21.93 96.56 49.10 -79.05 -33.34 29.15 0.49 70.36 5.32 3.90 20.59 65.95 3.62 0.12 0.26 0.23 89 Y H H 102.73 6.58 15.27 22.99 96.04 49.95 -72.04 -39.30 35.09 2.17 62.75 10.87 6.98 19.17 55.43 5.13 0.30 1.34 0.78 90 Y H H 89.47 8.69 14.04 23.84 95.71 48.09 -71.25 -37.97 36.27 5.33 58.41 15.13 6.83 16.23 50.53 5.75 0.33 3.98 1.22 91 Y H H 112.95 6.16 13.74 21.26 95.74 51.59 -70.49 -33.27 38.84 5.50 55.66 16.23 7.94 16.44 47.04 6.73 0.32 4.03 1.26 92 N H H 94.84 3.99 14.40 19.43 97.04 53.13 -79.88 -9.14 43.28 2.91 53.80 19.05 8.05 17.33 46.31 6.40 0.11 1.97 0.79 93 Q H H 92.91 6.55 12.43 20.42 102.05 75.71 -80.74 3.93 39.18 3.59 57.23 19.25 8.40 13.17 47.30 8.38 0.11 2.49 0.89 94 K H H 122.49 4.28 13.58 19.23 105.22 64.67 -78.32 40.83 35.37 6.02 58.61 19.32 6.56 10.71 47.46 9.87 0.11 4.89 1.08 95 L H H 85.60 6.30 12.01 19.91 107.98 54.64 -85.18 95.61 33.77 9.35 56.88 18.55 6.25 9.92 44.50 11.21 0.14 8.06 1.36 96 I H H 88.75 6.44 11.32 19.36 110.33 50.36 -91.16 108.66 35.50 13.35 51.15 19.12 6.97 10.95 40.74 8.83 0.23 11.16 1.99 97 L C H 98.38 5.35 9.79 16.85 109.88 52.54 -90.99 109.03 46.51 12.95 40.54 26.41 8.06 13.56 32.75 6.63 0.15 9.87 2.57 98 K C C 142.22 2.77 9.63 14.09 107.70 -148.16 -88.02 96.84 75.74 5.87 18.39 61.00 2.22 11.10 17.66 1.92 0.00 4.70 1.39 99 N C C 120.47 2.72 11.78 15.94 104.81 -85.62 -77.93 64.36 99.94 0.03 0.03 99.73 0.10 0.13 0.02 0.00 0.00 0.02 0.00