# 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 H C C 132.74 3.68 11.36 16.75 115.02 -160.23 -98.53 128.92 99.90 0.08 0.02 99.64 0.24 0.06 0.01 0.00 0.00 0.04 0.01 1 H C C 140.12 3.17 8.97 14.15 113.51 -148.79 -93.39 129.14 93.64 1.59 4.77 87.99 1.42 5.24 1.61 2.09 0.00 0.89 0.74 2 H C C 134.48 3.30 8.58 13.88 115.20 -157.97 -99.16 129.71 90.79 2.52 6.70 69.31 11.89 9.63 2.00 4.57 0.00 1.48 1.13 3 H C C 139.56 2.97 9.22 14.07 112.62 -149.55 -93.00 129.40 87.56 3.57 8.86 65.67 12.28 9.53 2.66 6.19 0.00 2.15 1.52 4 H C C 129.68 4.21 9.24 15.34 113.47 -157.32 -96.81 127.85 87.60 4.14 8.27 65.42 12.73 9.34 2.91 5.27 0.00 2.43 1.90 5 H C C 137.02 3.48 10.12 15.38 112.62 -155.62 -95.15 122.17 89.92 3.57 6.51 60.35 13.84 15.86 2.11 4.19 0.00 2.11 1.54 6 G C C 49.77 4.24 10.85 16.69 114.23 -139.97 73.40 152.01 92.37 2.46 5.17 51.43 18.82 22.39 1.35 3.61 0.00 1.32 1.08 7 G C C 50.85 4.05 11.55 17.10 114.53 -140.70 -93.01 159.08 91.60 2.24 6.16 46.65 22.41 22.92 1.78 4.05 0.00 1.09 1.10 8 G C C 48.49 4.71 11.60 17.71 113.86 -63.68 -94.62 166.16 88.68 2.29 9.03 46.06 24.36 18.69 4.03 4.52 0.00 1.00 1.33 9 S C C 68.83 5.48 11.65 18.54 111.84 -105.13 -88.70 140.83 75.99 1.86 22.15 48.10 17.76 10.11 17.01 5.14 0.01 0.78 1.09 10 D C H 94.93 4.19 13.48 18.78 102.92 -121.46 -76.56 -12.35 54.74 1.28 43.98 34.25 10.16 10.88 36.97 6.52 0.02 0.63 0.57 11 S H H 59.44 6.40 13.82 21.36 97.56 60.19 -71.02 -33.51 39.55 1.15 59.30 25.92 5.98 8.95 50.82 7.25 0.02 0.64 0.43 12 L H H 69.43 10.27 12.46 23.49 94.09 59.36 -68.14 -36.15 18.04 0.88 81.08 11.72 3.26 4.76 70.41 9.00 0.02 0.59 0.23 13 E H H 112.58 4.70 16.11 21.76 93.35 55.73 -67.20 -36.82 14.55 1.13 84.32 9.04 2.48 4.40 73.59 9.36 0.02 0.88 0.23 14 F H H 105.50 5.26 16.07 22.14 94.29 51.90 -68.55 -38.55 15.15 1.69 83.17 8.73 2.61 5.25 72.68 8.95 0.04 1.40 0.32 15 I H H 64.06 9.60 14.14 24.78 94.95 51.82 -70.31 -36.56 16.09 2.06 81.85 9.03 3.24 5.97 72.75 6.89 0.08 1.54 0.50 16 A H H 50.50 8.53 14.40 23.93 96.08 52.59 -71.02 -30.98 20.11 1.65 78.24 9.89 3.77 8.11 68.77 7.75 0.10 1.17 0.45 17 S H H 63.09 5.53 14.68 21.04 99.31 56.76 -76.49 -20.70 30.59 1.86 67.54 12.34 5.23 14.28 57.62 8.59 0.13 1.22 0.59 18 K H H 134.51 3.94 14.76 19.78 99.17 55.07 -78.32 -8.47 41.34 2.26 56.39 17.59 8.33 17.49 47.49 6.85 0.12 1.25 0.87 19 L C C 87.14 8.23 11.74 21.05 106.92 69.39 -88.49 64.74 62.68 2.21 35.11 32.42 14.47 16.63 29.75 4.67 0.05 0.96 1.06 20 A C C 69.97 5.91 12.16 19.42 106.29 90.19 -75.65 93.02 77.74 2.36 19.89 39.19 12.08 26.70 15.24 4.44 0.02 1.14 1.19 21 G C C 52.80 3.89 12.32 17.53 106.26 14.16 69.51 5.29 88.17 1.75 10.08 40.88 17.75 30.33 5.05 4.26 0.00 0.81 0.92 22 G C C 52.04 3.98 11.61 17.26 109.22 -107.58 -21.92 66.45 85.59 2.19 12.22 47.70 19.66 18.49 5.40 6.46 0.00 0.97 1.32 23 G C C 51.76 3.42 11.78 16.66 112.26 -22.05 77.31 168.42 75.59 1.94 22.47 33.53 22.46 20.26 10.80 10.94 0.02 0.86 1.14 24 S C C 83.15 2.95 11.70 16.04 111.57 -60.89 -86.40 131.08 66.82 3.16 30.02 35.00 16.12 16.47 15.14 14.16 0.04 1.59 1.48 25 M C C 113.84 5.53 9.78 16.98 112.79 -136.11 -90.43 129.48 61.59 5.04 33.37 36.57 13.21 12.34 19.34 13.63 0.06 2.75 2.10 26 A C C 70.60 4.85 10.81 17.28 111.30 -137.50 -83.46 136.46 64.50 4.45 31.05 37.32 13.64 14.07 19.71 10.85 0.06 2.34 2.01 27 S C C 79.88 3.59 11.43 16.56 108.88 -131.86 -88.48 113.40 72.30 2.97 24.73 34.61 17.53 20.97 15.39 8.56 0.04 1.39 1.52 28 N C C 109.90 3.95 11.15 16.64 106.01 63.48 -90.52 46.61 77.21 1.93 20.86 33.42 23.62 20.93 13.49 6.56 0.02 0.78 1.18 29 N C C 100.06 4.32 11.38 17.27 107.75 125.03 -88.79 90.44 72.04 1.87 26.10 36.66 21.80 14.19 20.04 5.45 0.02 0.71 1.13 30 T H H 92.70 3.83 12.17 17.19 99.62 168.99 -75.20 -23.80 47.64 1.28 51.08 22.82 13.29 13.91 43.05 5.70 0.05 0.55 0.63 31 A H H 65.62 3.43 13.45 17.90 98.73 66.54 -72.13 -31.95 41.53 1.11 57.36 22.35 9.27 11.51 51.64 4.22 0.03 0.51 0.47 32 S H H 52.67 5.25 14.08 20.72 98.52 54.71 -71.69 -35.49 32.00 1.02 66.99 22.37 5.53 5.70 62.80 2.74 0.01 0.48 0.37 33 I H H 75.86 7.43 13.61 22.31 93.60 54.48 -64.88 -40.39 6.89 0.15 92.96 4.04 1.22 2.01 91.52 1.09 0.00 0.07 0.05 34 A H H 55.72 2.64 17.07 19.76 91.90 52.22 -63.78 -41.41 3.64 0.09 96.26 1.93 0.51 1.34 95.28 0.86 0.00 0.05 0.03 35 Q H H 95.69 2.70 17.81 20.44 92.29 49.67 -65.31 -40.39 2.60 0.05 97.34 1.31 0.35 1.01 96.61 0.67 0.00 0.03 0.02 36 A H H 33.85 8.46 14.54 24.77 91.93 51.58 -63.92 -41.31 1.76 0.02 98.21 0.83 0.19 0.71 97.88 0.37 0.00 0.01 0.01 37 R H H 125.36 4.48 17.55 22.86 91.68 51.22 -63.57 -40.89 1.15 0.01 98.84 0.46 0.12 0.50 98.71 0.21 0.00 0.00 0.00 38 K H H 120.41 1.92 18.88 19.86 92.10 50.29 -64.86 -41.22 0.89 0.01 99.10 0.31 0.08 0.42 99.03 0.15 0.00 0.00 0.00 39 L H H 73.32 4.65 17.37 22.90 92.12 49.77 -64.77 -41.74 0.71 0.00 99.28 0.22 0.06 0.36 99.23 0.12 0.00 0.00 0.00 40 V H H 53.81 7.55 15.73 24.64 92.10 49.73 -64.28 -41.96 0.52 0.00 99.48 0.15 0.05 0.26 99.45 0.10 0.00 0.00 0.00 41 E H H 98.75 2.87 17.82 20.72 91.52 50.61 -63.83 -41.18 0.51 0.00 99.48 0.11 0.04 0.28 99.45 0.11 0.00 0.00 0.00 42 Q H H 97.50 2.31 17.47 19.44 91.98 50.22 -65.03 -40.81 0.77 0.00 99.23 0.15 0.06 0.47 99.16 0.16 0.00 0.00 0.00 43 L H H 70.77 6.08 14.93 22.31 92.31 50.68 -65.36 -40.42 1.06 0.00 98.94 0.21 0.08 0.64 98.75 0.31 0.00 0.00 0.00 44 K H H 109.49 4.71 15.55 21.23 91.91 51.74 -64.31 -40.33 1.93 0.01 98.06 0.37 0.15 1.22 97.56 0.68 0.00 0.00 0.00 45 M H H 112.36 1.83 16.39 17.63 92.55 50.28 -65.92 -39.65 4.25 0.03 95.73 0.73 0.38 2.89 94.59 1.38 0.01 0.01 0.01 46 E H H 107.98 2.97 15.15 18.55 93.50 50.43 -68.40 -34.29 10.14 0.08 89.78 1.87 1.15 6.90 88.14 1.83 0.02 0.03 0.04 47 A H H 47.23 7.47 11.68 20.67 95.94 58.34 -70.76 -29.32 31.50 0.40 68.10 7.33 4.37 20.11 65.18 2.57 0.05 0.16 0.22 48 N C H 102.00 3.18 14.38 18.36 98.62 64.84 -75.12 -6.92 54.65 0.77 44.58 18.40 6.62 29.66 41.24 3.34 0.02 0.33 0.40 49 I C H 99.13 3.72 13.08 17.85 101.01 71.75 -77.09 -27.41 49.66 1.21 49.13 23.20 12.93 14.48 45.00 3.30 0.04 0.50 0.56 50 D H H 85.39 3.97 13.15 18.24 100.83 56.66 -77.25 -21.20 41.91 0.85 57.24 26.76 6.07 9.26 54.24 2.93 0.01 0.40 0.33 51 R H H 142.66 3.75 13.22 18.21 94.71 59.39 -67.41 -33.57 24.04 0.72 75.24 12.45 4.42 8.27 70.34 3.83 0.02 0.40 0.25 52 I H H 97.91 2.72 15.13 18.18 94.48 53.38 -68.46 -37.92 19.25 0.88 79.87 10.81 3.38 6.10 75.79 3.11 0.02 0.54 0.25 53 K H H 108.13 3.83 16.23 20.64 94.78 52.87 -68.16 -38.21 16.12 0.73 83.15 10.55 2.39 4.20 79.98 2.22 0.01 0.42 0.21 54 V H H 63.49 7.25 14.38 22.97 93.25 52.54 -65.76 -41.08 7.70 0.22 92.08 4.46 1.22 2.48 90.56 1.10 0.00 0.11 0.06 55 S H H 57.40 3.57 17.22 21.35 92.73 51.28 -65.09 -41.00 5.09 0.12 94.79 2.67 0.73 1.88 93.82 0.80 0.00 0.06 0.04 56 K H H 121.92 1.97 19.20 20.23 92.45 49.60 -65.82 -40.94 3.01 0.05 96.94 1.29 0.43 1.33 96.32 0.59 0.01 0.02 0.02 57 A H H 40.43 5.56 16.65 23.64 92.14 50.45 -64.46 -41.76 2.27 0.03 97.71 0.90 0.29 1.04 97.29 0.44 0.00 0.01 0.01 58 A H H 41.17 6.83 16.26 24.65 92.01 50.85 -63.71 -41.11 1.20 0.01 98.80 0.40 0.14 0.57 98.65 0.24 0.00 0.00 0.00 59 A H H 56.31 2.70 18.54 21.06 91.64 50.92 -63.94 -41.15 0.65 0.00 99.35 0.16 0.06 0.34 99.31 0.13 0.00 0.00 0.00 60 D H H 84.94 2.32 18.91 20.60 91.97 49.90 -65.27 -40.64 0.60 0.00 99.40 0.12 0.05 0.34 99.40 0.10 0.00 0.00 0.00 61 L H H 66.90 7.67 16.02 24.74 91.93 50.55 -64.31 -41.73 0.36 0.00 99.64 0.06 0.03 0.20 99.64 0.07 0.00 0.00 0.00 62 M H H 87.48 5.86 16.84 23.79 91.56 50.92 -63.29 -41.46 0.23 0.00 99.77 0.03 0.02 0.13 99.77 0.05 0.00 0.00 0.00 63 A H H 60.85 1.74 18.56 18.95 91.58 50.20 -63.77 -41.68 0.32 0.00 99.68 0.03 0.02 0.21 99.67 0.06 0.00 0.00 0.00 64 Y H H 114.00 3.21 17.43 20.86 92.08 49.33 -64.83 -41.85 0.54 0.00 99.46 0.05 0.03 0.38 99.43 0.11 0.00 0.00 0.00 65 C H H 37.84 10.04 12.92 24.36 91.91 50.07 -64.55 -41.11 0.76 0.00 99.24 0.08 0.04 0.53 99.18 0.17 0.00 0.00 0.00 66 E H H 113.67 3.05 16.26 19.97 91.64 50.87 -64.40 -39.60 1.70 0.00 98.29 0.11 0.08 1.35 98.03 0.43 0.00 0.00 0.00 67 A H H 70.88 1.37 17.05 16.90 92.42 50.36 -66.83 -36.31 8.02 0.00 91.97 0.19 0.29 7.69 90.97 0.85 0.01 0.00 0.00 68 H H H 92.65 5.11 13.96 20.47 98.14 38.04 -94.52 -12.62 24.07 0.04 75.89 0.94 1.18 22.08 73.86 1.87 0.03 0.01 0.03 69 A H G 35.66 11.67 9.59 22.24 92.59 85.64 -62.20 -35.32 22.01 0.15 77.84 2.91 1.78 15.95 25.18 54.01 0.01 0.09 0.08 70 K H G 155.30 1.47 14.58 16.28 91.40 57.83 -69.14 -24.61 29.67 0.09 70.25 1.22 1.49 26.49 11.99 58.70 0.00 0.05 0.06 71 E H G 147.77 1.08 14.60 14.76 97.14 45.22 -96.11 -5.36 31.44 0.14 68.42 2.05 3.17 25.09 6.93 62.61 0.00 0.07 0.08 72 D C C 49.11 10.15 7.87 19.25 110.80 94.02 -92.74 114.34 99.53 0.34 0.13 74.10 25.10 0.23 0.06 0.05 0.00 0.07 0.38 73 P C T 95.68 3.17 12.65 17.53 92.31 -150.92 -64.96 -23.60 76.13 0.17 23.70 2.02 3.92 68.66 1.32 23.91 0.00 0.08 0.09 74 L C T 104.42 4.76 11.95 18.22 92.62 65.55 -76.52 -13.33 76.20 0.36 23.43 1.57 4.26 69.70 1.44 22.66 0.00 0.19 0.17 75 L C T 87.05 7.38 11.28 19.83 98.00 60.83 -85.94 -12.76 66.78 3.87 29.36 15.02 19.31 32.68 2.26 26.61 0.03 1.82 2.26 76 T C S 83.08 3.86 12.84 18.29 116.71 66.66 -109.16 124.21 93.01 3.80 3.19 31.81 49.20 11.96 0.85 2.23 0.00 1.77 2.17 77 P C C 95.32 3.95 12.57 18.32 112.60 -117.60 -68.75 141.01 98.11 1.31 0.58 53.43 37.08 7.52 0.10 0.58 0.00 0.62 0.67 78 V C C 61.99 9.63 8.47 19.36 117.76 -132.46 -94.11 134.97 97.41 2.28 0.31 67.81 29.14 0.55 0.14 0.15 0.00 0.83 1.38 79 P C C 77.87 2.32 14.79 17.32 112.10 -105.85 -65.53 141.67 97.14 2.13 0.72 94.73 1.88 0.62 0.25 0.34 0.00 0.81 1.37 80 A H G 68.59 7.74 8.44 17.51 92.84 -126.90 -61.08 -30.96 40.30 0.62 59.08 7.28 6.15 24.17 1.67 60.21 0.00 0.34 0.19 81 S H G 96.22 0.78 12.48 12.64 92.89 63.49 -72.67 -16.29 41.18 0.27 58.55 2.48 4.05 30.70 1.47 61.07 0.00 0.15 0.08 82 E H G 130.39 2.22 12.17 15.17 98.19 51.78 -92.87 -7.71 37.09 0.52 62.40 4.86 6.79 22.85 1.58 63.48 0.00 0.27 0.17 83 N C C 44.80 10.69 7.92 19.74 112.56 69.02 -109.25 108.95 98.96 0.56 0.48 68.77 29.54 0.53 0.28 0.17 0.00 0.13 0.58 84 P C T 83.03 3.78 13.38 18.87 92.56 -156.48 -65.03 -24.10 65.07 0.23 34.70 5.34 5.19 53.25 16.23 19.64 0.01 0.11 0.23 85 F C T 95.27 7.95 11.02 20.43 94.07 62.94 -80.03 -9.70 59.65 0.40 39.95 4.62 4.89 47.89 20.93 21.05 0.06 0.20 0.36 86 R H H 126.26 6.26 11.26 19.19 93.72 80.31 -66.85 -26.67 38.93 1.07 59.99 15.23 7.65 15.68 30.61 29.72 0.03 0.55 0.52 87 E H H 136.08 2.13 13.44 15.86 95.66 57.98 -80.72 -13.82 43.33 1.31 55.37 19.77 7.80 15.32 32.95 22.85 0.04 0.66 0.62 88 K C H 114.02 5.81 11.25 18.56 102.70 67.83 -84.26 0.45 49.30 1.66 49.04 24.59 10.61 14.44 31.06 17.62 0.06 0.80 0.82 89 K C C 127.20 4.85 12.46 18.85 108.35 84.71 -84.44 107.20 57.72 2.16 40.12 33.00 11.23 13.97 27.70 11.99 0.04 1.09 0.99 90 F C C 118.67 6.24 11.80 19.38 107.81 54.87 -90.59 96.93 61.31 3.43 35.27 37.92 10.74 12.48 23.73 11.84 0.02 1.95 1.32 91 F C C 117.82 6.21 12.42 19.88 105.18 58.42 -92.63 3.62 59.27 5.77 34.96 34.99 11.23 12.98 22.71 12.61 0.06 3.65 1.77 92 S C C 58.52 7.48 11.28 19.96 110.44 68.54 -96.95 93.76 55.84 10.24 33.92 32.93 10.75 12.40 21.12 13.03 0.10 7.53 2.14 93 A C C 65.47 5.55 11.99 18.95 109.98 93.71 -92.59 106.62 46.07 21.75 32.18 28.52 8.61 10.06 20.41 11.48 0.23 17.92 2.77 94 I C C 104.05 5.90 11.78 18.96 108.59 -142.98 -91.88 93.93 49.46 25.02 25.52 38.26 2.85 7.99 18.99 6.64 0.10 20.27 4.90 95 L C C 89.12 8.82 13.28 22.68 107.48 -158.41 -88.95 97.31 98.17 1.68 0.15 97.96 0.20 0.15 0.10 0.02 0.00 1.49 0.09