# 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 P C C 79.47 5.09 11.08 17.92 116.44 -105.61 -71.10 151.80 99.94 0.04 0.02 99.40 0.48 0.07 0.01 0.00 0.00 0.02 0.01 1 P C C 112.41 1.58 10.55 13.16 112.36 -98.93 -68.93 146.00 99.35 0.25 0.39 98.25 0.54 0.75 0.11 0.12 0.00 0.10 0.14 2 V C C 116.93 2.76 6.97 11.74 113.88 -118.63 -86.84 135.48 94.57 3.00 2.43 85.95 5.98 2.60 0.66 1.74 0.00 1.49 1.59 3 Y C C 165.19 2.76 7.96 12.65 116.24 -147.29 -96.94 133.66 90.94 6.42 2.65 82.07 5.81 2.93 0.62 2.17 0.00 4.18 2.21 4 R C C 181.43 1.58 9.81 12.70 116.69 -143.64 -96.90 132.98 89.22 9.07 1.72 77.01 9.07 2.65 0.49 1.41 0.00 4.07 5.30 5 L C C 85.85 9.09 7.06 17.01 117.62 -123.11 -86.69 138.91 97.11 2.72 0.16 73.97 23.08 0.32 0.06 0.08 0.00 1.25 1.23 6 P C C 89.89 2.64 13.70 17.10 115.90 -106.86 -67.40 152.15 99.47 0.43 0.10 94.30 4.60 0.65 0.03 0.06 0.00 0.24 0.14 7 P C C 109.79 2.69 12.31 16.61 114.06 -98.92 -66.44 144.53 98.56 1.23 0.21 92.70 4.95 0.87 0.06 0.13 0.00 0.47 0.82 8 L C C 66.19 12.56 7.36 20.11 113.54 -115.21 -83.71 131.69 97.11 2.62 0.27 93.81 3.07 0.29 0.09 0.13 0.00 1.12 1.49 9 P C C 104.25 2.07 14.87 17.20 98.24 -130.36 -68.81 -28.80 98.01 1.36 0.63 69.34 24.92 3.74 0.10 0.60 0.00 1.02 0.27 10 R C C 158.91 2.86 13.83 17.64 123.50 -1.28 -128.64 139.57 85.68 13.12 1.20 58.10 23.01 4.70 0.26 1.13 0.00 10.12 2.70 11 L C C 69.05 13.21 9.31 22.75 117.74 -151.01 -102.77 130.17 76.97 22.29 0.73 74.39 2.39 0.55 0.23 0.41 0.00 18.69 3.34 12 K C C 130.51 3.29 17.18 21.23 118.56 -159.03 -112.10 131.92 70.94 28.40 0.66 68.24 2.01 0.49 0.31 0.30 0.00 21.78 6.87 13 V C C 61.00 13.91 10.09 24.05 118.26 -154.82 -100.58 131.80 82.03 16.97 1.00 75.79 4.56 1.19 0.47 0.51 0.00 13.15 4.33 14 K C C 119.70 4.31 14.91 20.40 117.84 -139.20 -90.00 148.36 94.63 4.60 0.78 81.47 11.94 1.35 0.35 0.39 0.00 2.94 1.56 15 K C C 140.03 3.79 14.35 19.71 114.48 -101.97 -72.20 141.09 98.00 0.92 1.08 84.46 12.56 1.12 0.59 0.38 0.00 0.45 0.44 16 P C C 59.32 11.26 9.11 21.05 112.98 -105.99 -66.11 146.48 86.22 1.07 12.71 69.88 7.52 9.00 7.25 5.18 0.00 0.57 0.61 17 I C C 116.62 3.22 11.97 16.41 106.13 -129.53 -84.55 60.59 78.85 1.94 19.21 53.67 14.05 11.04 12.38 6.77 0.00 0.88 1.19 18 I C C 110.15 3.82 10.15 15.48 111.43 62.34 -90.89 125.91 72.56 2.18 25.26 47.12 15.77 9.89 17.18 7.83 0.01 1.01 1.18 19 R C C 161.48 2.83 10.46 14.77 103.26 -123.83 -80.30 1.95 69.97 1.71 28.32 49.13 11.82 8.95 21.02 7.37 0.01 0.81 0.89 20 Q C C 117.23 3.86 10.21 15.64 104.50 73.40 -81.59 25.02 65.46 1.55 32.99 39.02 13.55 13.36 23.07 9.45 0.01 0.70 0.83 21 E C C 120.98 4.35 11.02 16.85 104.41 62.92 -82.57 58.29 68.82 1.36 29.82 40.50 13.22 15.52 20.72 8.63 0.01 0.61 0.79 22 A C C 70.77 4.60 11.67 17.67 101.00 76.28 -78.33 -11.62 74.35 1.22 24.44 41.52 19.33 13.94 17.54 6.38 0.01 0.46 0.83 23 N C C 74.07 7.46 11.81 20.64 109.85 60.76 -92.72 108.77 88.11 0.86 11.03 62.87 19.25 5.28 9.81 1.82 0.00 0.29 0.68 24 K C T 127.74 3.81 15.56 20.45 94.42 -149.06 -66.15 -28.46 57.94 0.38 41.68 6.23 6.27 44.18 39.16 3.69 0.06 0.16 0.25 25 C H H 47.49 11.23 14.58 26.35 93.68 55.77 -70.82 -31.22 46.12 0.25 53.63 5.73 4.10 35.21 51.73 2.93 0.05 0.11 0.15 26 L H H 58.05 9.93 15.66 26.70 92.68 58.43 -64.48 -40.41 2.61 0.04 97.36 1.36 0.36 0.79 97.03 0.44 0.00 0.01 0.01 27 V H H 75.69 3.92 19.56 23.69 92.15 51.53 -64.24 -41.55 0.33 0.00 99.67 0.12 0.03 0.12 99.61 0.11 0.00 0.00 0.00 28 L H H 63.27 8.61 19.12 28.50 92.10 49.60 -64.83 -41.73 0.12 0.00 99.88 0.03 0.01 0.05 99.86 0.05 0.00 0.00 0.00 29 M H H 47.34 14.30 17.89 32.26 92.17 49.70 -64.71 -41.15 0.07 0.00 99.92 0.01 0.00 0.04 99.92 0.02 0.00 0.00 0.00 30 S H H 44.70 6.82 20.30 27.93 91.46 51.56 -63.31 -41.29 0.07 0.00 99.93 0.01 0.00 0.04 99.94 0.01 0.00 0.00 0.00 31 N H H 77.08 4.55 22.31 26.84 91.78 50.73 -64.56 -40.88 0.10 0.00 99.90 0.01 0.00 0.07 99.91 0.01 0.00 0.00 0.00 32 L H H 40.15 13.77 18.78 32.86 91.90 50.51 -64.44 -41.91 0.11 0.00 99.89 0.00 0.00 0.08 99.90 0.02 0.00 0.00 0.00 33 L H H 53.39 12.05 19.29 31.60 91.72 50.50 -63.70 -41.30 0.09 0.00 99.91 0.00 0.00 0.07 99.89 0.03 0.00 0.00 0.00 34 Q H H 98.39 2.92 22.94 25.00 91.80 50.91 -64.01 -41.45 0.25 0.00 99.75 0.01 0.01 0.21 99.67 0.11 0.00 0.00 0.00 35 C H H 35.77 7.46 18.13 27.34 91.67 50.47 -63.91 -42.04 0.78 0.00 99.22 0.04 0.03 0.67 99.05 0.21 0.00 0.00 0.00 36 W H H 55.27 13.93 14.45 29.11 92.02 50.18 -64.50 -40.39 2.24 0.01 97.76 0.19 0.20 1.78 97.18 0.64 0.01 0.00 0.00 37 S H H 62.55 5.41 16.19 22.60 92.32 52.18 -66.37 -36.79 7.63 0.03 92.34 0.44 0.58 6.78 89.68 2.45 0.05 0.01 0.02 38 S H H 81.72 1.59 16.64 17.57 94.68 45.76 -75.11 -32.32 18.29 0.05 81.66 0.73 1.38 16.58 78.64 2.57 0.06 0.02 0.04 39 Y H H 129.98 4.55 13.89 19.57 101.38 26.86 -106.59 -4.56 44.51 0.45 55.04 4.22 10.14 30.74 51.13 3.11 0.15 0.14 0.37 40 G C C 36.23 5.30 15.64 22.27 113.67 -119.20 75.58 168.48 86.61 0.65 12.74 41.98 11.70 32.41 1.87 11.35 0.00 0.32 0.36 41 H C T 95.22 12.18 11.73 23.81 96.87 -67.53 -69.84 10.66 86.11 0.69 13.21 25.16 14.78 45.27 1.28 12.79 0.00 0.35 0.37 42 M C T 130.71 2.81 15.46 19.11 97.64 82.41 -92.85 5.75 87.40 0.65 11.95 33.51 14.81 37.89 0.99 12.14 0.00 0.32 0.35 43 S C S 40.27 7.15 10.82 20.14 118.32 121.84 -79.56 147.78 97.63 0.63 1.74 44.51 52.44 0.50 1.61 0.19 0.00 0.11 0.65 44 P H H 115.92 1.10 15.38 16.03 91.56 -114.07 -59.69 -35.42 8.85 0.01 91.13 0.59 0.97 7.26 88.85 2.30 0.02 0.00 0.01 45 K H H 129.87 2.59 16.72 19.83 91.72 53.92 -65.34 -38.53 8.24 0.01 91.74 0.42 0.53 7.44 88.76 2.82 0.02 0.01 0.01 46 C H H 13.89 16.92 11.92 29.22 93.01 48.12 -67.98 -39.41 3.47 0.01 96.52 0.49 0.31 2.46 94.30 2.43 0.00 0.01 0.00 47 A H H 48.37 6.99 18.05 26.16 91.49 53.32 -61.77 -41.87 0.43 0.00 99.56 0.11 0.04 0.19 99.54 0.12 0.00 0.00 0.00 48 G H H 37.95 2.10 22.30 22.77 91.34 50.24 -63.96 -41.45 0.24 0.00 99.76 0.03 0.01 0.14 99.78 0.04 0.00 0.00 0.00 49 L H H 42.32 10.80 19.15 31.02 91.87 49.76 -64.99 -42.18 0.09 0.00 99.91 0.01 0.00 0.05 99.92 0.02 0.00 0.00 0.00 50 V H H 25.60 15.81 16.96 33.17 91.66 50.84 -63.07 -42.83 0.05 0.00 99.95 0.00 0.00 0.02 99.96 0.01 0.00 0.00 0.00 51 T H H 76.85 2.80 23.07 24.97 91.60 49.89 -63.84 -41.96 0.05 0.00 99.95 0.00 0.00 0.03 99.96 0.00 0.00 0.00 0.00 52 E H H 96.83 3.84 21.45 25.19 91.55 49.85 -64.36 -41.90 0.06 0.00 99.94 0.00 0.00 0.04 99.95 0.01 0.00 0.00 0.00 53 L H H 32.76 15.21 16.70 32.29 91.81 49.92 -64.14 -42.11 0.09 0.00 99.91 0.00 0.00 0.07 99.91 0.01 0.00 0.00 0.00 54 K H H 96.61 7.98 19.60 28.19 91.41 50.87 -63.47 -41.16 0.24 0.00 99.76 0.01 0.01 0.17 99.77 0.04 0.00 0.00 0.00 55 S H H 63.72 2.26 21.11 22.14 92.03 49.88 -64.84 -41.34 1.39 0.00 98.61 0.08 0.06 1.12 98.56 0.17 0.00 0.00 0.00 56 C H H 47.17 7.77 17.30 26.36 92.24 49.46 -65.34 -41.04 4.79 0.02 95.19 0.47 0.36 3.73 94.91 0.52 0.01 0.01 0.01 57 T H H 46.18 10.68 16.03 27.44 93.59 48.29 -68.40 -36.89 15.60 0.29 84.11 4.18 2.64 9.43 82.03 1.41 0.05 0.11 0.16 58 S H H 58.03 3.98 17.51 21.99 93.62 54.12 -66.77 -39.18 25.12 0.51 74.37 10.54 5.00 11.12 70.51 2.31 0.04 0.21 0.27 59 E H H 105.93 3.38 16.43 20.29 93.44 51.95 -67.04 -38.86 26.40 0.46 73.15 11.90 5.72 10.23 68.15 3.54 0.03 0.20 0.22 60 S H H 49.72 6.61 13.21 21.46 93.18 52.20 -67.43 -36.09 31.84 0.55 67.61 16.38 5.49 11.49 61.39 4.71 0.02 0.26 0.25 61 A H H 61.26 5.24 12.47 19.30 93.71 53.86 -69.58 -31.64 41.35 0.71 57.95 22.36 6.80 14.05 51.15 4.93 0.02 0.32 0.37 62 L C H 116.99 2.21 12.48 15.51 95.97 57.09 -73.40 -24.87 61.93 0.67 37.39 26.48 10.86 25.31 32.37 4.28 0.02 0.27 0.41 63 G C C 52.29 2.76 12.13 16.02 101.27 44.23 -60.53 -9.30 82.86 0.66 16.48 42.03 12.22 28.70 12.95 3.40 0.00 0.29 0.40 64 K C C 135.54 3.41 9.79 15.02 109.57 95.62 -85.76 109.13 90.29 1.29 8.42 70.04 13.42 6.39 6.29 2.38 0.00 0.54 0.94 65 R C C 156.60 3.30 9.71 14.88 111.57 -147.14 -86.24 125.31 91.59 2.09 6.33 80.25 6.86 4.15 4.44 1.84 0.00 0.92 1.54 66 N C C 113.10 3.32 9.39 14.48 109.38 -131.81 -84.69 119.28 90.70 1.38 7.92 71.72 11.61 7.21 4.65 3.24 0.00 0.67 0.90 67 N C C 117.24 2.42 10.03 13.86 108.37 45.57 -90.40 93.68 88.43 1.65 9.92 63.32 16.85 8.18 5.65 4.21 0.00 0.79 1.00 68 V C C 96.10 4.79 8.87 15.49 112.01 78.64 -89.80 122.23 86.30 2.39 11.31 67.63 13.04 5.40 7.50 3.89 0.00 1.21 1.33 69 Q C C 124.38 3.08 10.69 15.47 111.15 -128.13 -88.81 122.41 84.74 3.14 12.12 71.21 8.63 4.48 9.23 3.11 0.00 1.56 1.78 70 K C C 134.81 4.04 10.46 16.23 111.44 -138.72 -89.29 121.35 79.06 2.40 18.54 63.14 9.91 5.04 16.57 2.96 0.00 1.08 1.29 71 S C C 57.34 6.16 10.40 18.11 113.13 -128.60 -88.20 143.80 72.65 1.53 25.82 54.56 9.29 7.57 23.88 3.27 0.00 0.69 0.75 72 N C H 103.37 3.86 12.80 17.97 97.69 -131.88 -74.79 -18.67 50.49 1.33 48.18 26.45 14.09 11.46 42.89 3.89 0.04 0.53 0.66 73 I H H 89.41 5.89 12.21 19.48 95.80 65.46 -70.37 -35.64 35.74 1.20 63.05 13.79 10.12 13.87 57.35 3.61 0.15 0.51 0.62 74 N H H 77.20 5.76 12.60 19.73 96.81 51.49 -69.59 -33.77 28.48 0.71 70.82 15.62 5.10 9.13 66.30 3.17 0.03 0.33 0.32 75 Y H H 137.10 2.40 14.36 17.09 93.75 57.32 -65.11 -41.62 8.98 0.18 90.84 3.01 1.65 4.99 85.56 4.54 0.05 0.10 0.09 76 H H H 98.23 4.06 14.44 19.68 92.97 49.80 -66.06 -40.91 6.99 0.10 92.91 1.56 0.92 4.65 86.73 5.99 0.04 0.06 0.04 77 A H H 42.21 7.19 12.26 21.27 92.60 51.28 -65.24 -39.40 4.30 0.02 95.67 0.62 0.42 2.98 87.41 8.53 0.01 0.01 0.01 78 A H H 58.78 3.27 14.03 18.38 92.01 53.38 -64.78 -36.46 5.93 0.01 94.05 0.41 0.34 4.51 78.44 16.28 0.01 0.01 0.01 79 R H H 144.79 2.14 14.28 16.76 92.28 54.48 -69.11 -27.76 19.62 0.03 80.36 0.53 0.75 17.47 62.01 19.17 0.03 0.01 0.02 80 L H H 76.01 6.81 11.04 19.56 96.17 49.60 -87.83 -9.20 29.88 0.07 70.05 1.68 2.01 24.23 48.42 23.51 0.05 0.03 0.07 81 Y H G 124.07 6.81 10.44 19.00 93.26 92.43 -60.89 -36.94 16.37 0.20 83.43 3.15 1.85 10.51 19.64 64.66 0.00 0.12 0.07 82 D H G 120.10 1.04 13.94 14.44 92.34 57.42 -71.55 -16.83 21.69 0.20 78.10 2.12 1.91 16.40 18.28 61.08 0.01 0.12 0.08 83 R H G 146.84 3.34 12.16 16.73 97.17 54.99 -92.27 -1.09 24.67 0.58 74.75 4.69 3.54 15.82 16.31 59.06 0.03 0.36 0.20 84 I C C 81.84 9.18 7.80 18.02 112.69 96.46 -87.21 120.87 64.61 20.21 15.18 42.75 14.15 5.91 10.71 4.57 0.10 7.68 14.14 85 N C C 121.43 1.73 10.99 13.91 115.29 -167.91 -106.94 125.81 84.55 9.10 6.35 61.67 13.31 9.02 4.73 1.89 0.01 5.50 3.87 86 G C S 51.39 2.50 10.35 14.42 122.76 -39.11 102.16 -172.33 94.39 4.57 1.04 43.51 43.83 7.56 0.31 0.69 0.00 2.85 1.25 87 K C C 151.30 1.91 10.70 13.95 116.53 -62.80 -87.22 140.94 97.39 2.13 0.48 78.28 17.88 1.37 0.16 0.32 0.00 1.15 0.84 88 P C C 98.93 3.95 8.21 14.21 110.80 -105.18 -67.57 145.46 94.77 2.60 2.63 74.04 8.87 11.55 0.59 2.16 0.00 1.47 1.31 89 H C C 147.07 2.30 7.68 11.75 109.15 -128.63 -88.96 109.71 95.93 2.09 1.98 84.63 2.44 9.05 0.51 1.16 0.00 1.05 1.17 90 D C C 116.92 1.85 9.73 12.99 105.66 -147.33 -86.98 79.11 99.81 0.14 0.05 99.38 0.33 0.16 0.01 0.01 0.00 0.07 0.03