# 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 89.76 8.04 10.73 20.04 116.95 -151.94 -92.54 141.39 99.77 0.19 0.04 99.68 0.15 0.03 0.02 0.00 0.00 0.08 0.03 1 D C C 90.26 2.53 13.02 16.16 112.05 -115.10 -79.04 137.15 85.45 3.42 11.12 84.37 0.70 1.18 10.55 0.43 0.00 1.12 1.65 2 L H H 101.02 5.61 9.93 17.03 93.72 -131.04 -62.29 -36.03 5.95 0.06 93.99 2.70 0.88 2.31 93.27 0.78 0.00 0.03 0.02 3 K H H 130.58 2.33 12.98 16.16 92.33 53.54 -65.00 -39.69 1.95 0.03 98.02 0.59 0.26 1.03 97.36 0.74 0.00 0.01 0.00 4 Q H H 96.28 2.10 14.61 16.87 92.08 50.43 -65.34 -40.40 0.77 0.02 99.21 0.26 0.11 0.38 98.61 0.62 0.00 0.01 0.00 5 Q H H 78.69 4.98 14.39 20.69 92.00 50.78 -64.84 -41.10 0.61 0.02 99.37 0.21 0.08 0.30 99.13 0.26 0.00 0.01 0.00 6 V H H 57.01 6.46 14.74 22.65 91.98 49.90 -64.52 -41.93 0.64 0.01 99.34 0.22 0.07 0.33 99.25 0.12 0.00 0.01 0.00 7 K H H 114.21 2.55 17.76 20.26 91.82 50.62 -63.73 -41.39 0.55 0.01 99.44 0.14 0.05 0.31 99.42 0.08 0.00 0.00 0.00 8 N H H 80.09 3.12 17.39 20.75 92.22 49.57 -65.07 -40.82 0.76 0.01 99.24 0.14 0.06 0.48 99.21 0.11 0.00 0.00 0.00 9 Y H H 93.84 6.86 16.16 23.96 92.31 50.43 -64.65 -41.95 0.79 0.01 99.20 0.13 0.06 0.51 99.13 0.16 0.00 0.00 0.00 10 T H H 62.67 5.25 16.38 22.65 92.16 50.35 -64.47 -40.94 1.09 0.01 98.90 0.18 0.10 0.74 98.75 0.23 0.00 0.01 0.00 11 M H H 96.29 2.32 16.76 18.84 91.95 50.94 -64.80 -40.63 2.09 0.03 97.88 0.37 0.19 1.43 97.46 0.52 0.00 0.01 0.00 12 T H H 62.78 4.27 14.76 20.09 92.64 50.45 -66.19 -39.79 5.23 0.07 94.70 0.99 0.53 3.66 93.65 1.11 0.01 0.04 0.02 13 I H H 76.97 6.90 13.16 21.14 93.08 50.65 -67.36 -37.58 9.00 0.14 90.87 2.16 1.18 5.76 88.66 2.09 0.03 0.07 0.05 14 R H H 151.05 2.88 14.14 17.95 92.82 55.74 -69.78 -27.09 20.25 0.25 79.50 4.78 2.71 12.96 76.76 2.51 0.05 0.11 0.13 15 N C H 111.26 2.37 12.44 15.61 96.20 55.08 -82.92 -2.45 51.35 0.66 47.99 14.63 6.10 30.85 44.63 3.11 0.04 0.27 0.37 16 T C C 87.31 4.98 10.03 16.49 101.89 82.84 -85.31 7.26 74.46 1.57 23.97 41.18 13.08 19.59 21.80 2.82 0.01 0.58 0.94 17 R C C 163.79 2.13 11.51 15.08 117.29 109.96 -99.91 132.74 97.58 1.63 0.79 57.21 39.53 0.98 0.55 0.20 0.00 0.55 0.99 18 P C C 97.98 3.46 11.07 16.38 115.25 -104.46 -66.71 147.06 99.47 0.33 0.19 94.57 4.66 0.30 0.11 0.05 0.00 0.14 0.17 19 P C C 81.82 7.08 9.05 17.67 114.01 -104.42 -68.14 149.67 96.80 0.58 2.62 92.56 3.21 1.34 1.59 0.68 0.00 0.23 0.39 20 T C C 102.41 2.47 12.14 15.85 113.52 -107.74 -79.75 141.72 85.01 2.55 12.44 75.21 6.11 4.09 7.26 4.68 0.00 1.37 1.30 21 M C C 130.52 3.68 10.45 15.94 113.66 -113.75 -81.64 137.62 72.81 8.70 18.49 55.86 10.63 5.94 10.57 8.22 0.01 5.74 3.03 22 I C C 91.51 7.76 8.09 17.09 114.91 -140.70 -91.76 130.75 58.99 17.18 23.83 43.21 8.84 6.09 13.14 11.41 0.04 12.43 4.83 23 K C C 145.59 2.58 11.21 15.03 110.14 -139.02 -88.64 135.17 61.27 12.93 25.80 37.93 12.59 11.09 12.01 13.74 0.04 10.40 2.19 24 E C C 137.80 2.89 11.53 15.79 112.74 -111.70 -86.89 128.50 67.05 9.17 23.78 40.84 12.66 14.04 8.99 14.51 0.04 7.06 1.85 25 Q C C 99.68 7.88 8.92 17.86 113.15 -150.83 -91.27 134.57 79.36 6.50 14.14 43.22 19.40 17.30 5.86 7.84 0.01 4.65 1.73 26 D C C 125.56 1.19 13.57 14.63 102.68 -141.21 -92.74 34.41 88.06 4.39 7.55 51.83 18.91 17.78 2.58 4.68 0.00 2.87 1.35 27 K C C 78.31 10.13 8.60 19.65 119.37 120.70 -92.49 147.71 92.85 4.35 2.80 65.92 25.40 1.87 1.76 0.97 0.00 2.24 1.84 28 S C C 63.10 2.19 16.89 18.50 118.99 -110.59 -73.71 159.99 93.18 4.59 2.23 89.30 3.37 0.76 1.81 0.40 0.00 2.28 2.09 29 E H H 111.22 8.00 12.10 21.37 92.76 -105.95 -58.95 -39.06 5.56 0.04 94.40 1.46 0.93 3.06 93.71 0.80 0.01 0.01 0.02 30 F H H 129.91 2.26 16.61 18.85 92.19 52.28 -64.97 -39.63 3.55 0.02 96.43 0.61 0.38 2.44 95.68 0.88 0.01 0.01 0.01 31 S H H 43.06 5.53 17.23 24.04 92.21 50.56 -65.10 -40.65 1.40 0.02 98.59 0.46 0.15 0.76 97.79 0.82 0.00 0.01 0.00 32 H H H 33.41 15.60 14.69 30.72 92.50 50.96 -64.51 -41.62 0.60 0.01 99.39 0.19 0.05 0.31 99.21 0.23 0.00 0.00 0.00 33 F H H 87.38 8.48 19.77 28.82 91.71 50.59 -63.63 -42.10 0.28 0.00 99.72 0.06 0.02 0.16 99.70 0.06 0.00 0.00 0.00 34 R H H 126.72 2.90 23.01 25.21 91.81 50.12 -64.20 -41.71 0.23 0.00 99.77 0.04 0.01 0.14 99.76 0.05 0.00 0.00 0.00 35 A H H 22.07 11.92 18.44 31.59 91.77 50.74 -64.02 -41.99 0.25 0.00 99.75 0.03 0.01 0.17 99.74 0.05 0.00 0.00 0.00 36 L H H 39.38 14.45 19.03 33.51 92.12 50.30 -64.95 -41.06 0.28 0.00 99.72 0.04 0.02 0.19 99.69 0.07 0.00 0.00 0.00 37 Q H H 81.58 4.85 21.45 26.55 91.64 51.30 -64.12 -41.44 0.54 0.00 99.45 0.07 0.03 0.39 99.37 0.13 0.00 0.00 0.00 38 V H H 51.80 5.08 18.76 25.09 91.62 50.43 -64.06 -42.06 1.17 0.02 98.81 0.20 0.11 0.83 98.43 0.41 0.00 0.01 0.00 39 L H H 39.57 12.97 14.54 28.35 92.33 50.16 -65.41 -40.50 1.71 0.02 98.28 0.22 0.12 1.30 97.39 0.94 0.00 0.01 0.00 40 A H H 55.45 9.01 15.15 25.10 91.46 54.38 -66.91 -29.27 7.86 0.03 92.12 0.39 0.40 7.07 90.96 1.15 0.02 0.01 0.02 41 N C T 109.35 1.89 16.58 17.97 94.38 48.31 -90.27 -1.85 57.75 0.12 42.13 1.45 2.73 51.62 42.80 1.27 0.02 0.03 0.09 42 G C T 52.09 4.10 11.92 17.92 96.19 -114.21 79.87 10.49 99.18 0.11 0.71 12.34 11.09 75.90 0.31 0.25 0.00 0.06 0.05 43 D C C 91.54 2.81 13.22 17.58 118.33 134.56 -91.65 142.89 98.38 1.24 0.37 59.58 36.67 2.18 0.12 0.24 0.00 0.48 0.73 44 E C C 139.53 3.44 14.17 19.43 110.30 -112.22 -75.81 129.53 98.53 1.08 0.39 73.12 23.97 1.44 0.14 0.24 0.00 0.49 0.62 45 V C C 46.04 12.46 9.97 23.30 120.51 -160.23 -104.84 137.38 98.56 1.06 0.38 87.57 10.67 0.33 0.26 0.10 0.00 0.42 0.65 46 P C C 72.99 3.77 17.85 22.00 112.09 -105.39 -65.61 145.05 97.49 0.86 1.65 94.92 1.99 0.78 1.24 0.24 0.00 0.34 0.49 47 Y H H 101.70 13.01 11.79 24.80 93.85 -119.44 -60.33 -37.90 21.02 0.61 78.37 9.96 4.81 7.55 64.05 13.01 0.04 0.32 0.26 48 E H H 120.71 4.06 16.78 21.86 92.51 57.70 -65.12 -34.68 12.39 0.45 87.15 3.23 1.81 6.79 69.66 18.05 0.04 0.30 0.12 49 A H H 51.22 5.10 16.59 22.71 93.13 52.53 -68.58 -35.47 11.06 1.27 87.67 3.25 1.69 5.72 68.10 20.04 0.04 0.98 0.18 50 T H H 30.68 14.40 13.30 28.17 95.83 51.57 -75.82 -32.51 18.24 4.69 77.07 7.73 3.72 7.80 64.10 11.72 0.21 3.88 0.84 51 L H H 64.62 12.56 14.15 26.89 96.07 59.72 -71.13 -23.56 27.58 19.30 53.12 14.82 5.38 8.13 43.86 8.24 0.26 17.45 1.86 52 R H H 144.01 4.40 17.43 22.35 98.15 61.86 -79.11 -24.58 32.42 26.77 40.81 15.74 6.00 10.17 34.25 6.56 0.34 25.09 1.85 53 N E E 86.63 6.68 16.50 23.87 103.05 49.18 -95.92 6.65 31.46 37.36 31.18 16.55 5.72 9.14 26.76 5.75 0.30 33.57 2.21 54 V E E 49.33 14.95 11.13 26.04 115.14 102.92 -90.52 128.90 32.04 53.39 14.57 23.59 4.44 3.09 14.23 2.56 0.06 48.89 3.13 55 I E E 98.44 5.75 15.89 22.74 114.40 -158.35 -102.79 122.11 36.43 54.13 9.45 27.58 4.71 3.05 9.24 1.93 0.04 50.42 3.03 56 H C C 94.77 9.65 10.71 21.28 117.32 -153.19 -102.54 130.51 53.25 40.45 6.31 40.49 7.08 4.11 5.20 1.83 0.03 38.18 3.09 57 D C C 100.31 4.11 12.50 18.15 108.43 -160.35 -93.27 101.02 74.76 18.37 6.87 40.96 15.56 19.09 2.94 3.55 0.03 15.68 2.19 58 G C T 48.79 4.19 10.95 16.73 112.40 -74.33 82.64 -140.20 85.64 5.65 8.71 25.98 27.55 33.32 1.74 6.27 0.01 3.66 1.47 59 A C C 83.07 2.80 11.00 15.14 105.77 -30.99 -87.32 51.87 85.35 5.91 8.73 35.94 27.64 22.50 1.56 6.93 0.01 3.65 1.78 60 R C C 154.00 3.83 9.45 15.14 113.03 112.83 -91.94 128.78 84.32 9.38 6.30 40.87 30.58 13.46 1.41 4.82 0.02 5.03 3.80 61 Q C C 126.69 2.83 10.49 15.24 117.67 -128.67 -92.19 139.00 93.75 5.68 0.58 57.38 35.60 1.29 0.17 0.40 0.00 3.53 1.63 62 P C C 84.65 5.67 9.01 16.53 114.07 -106.35 -66.41 148.55 93.04 5.58 1.38 82.70 6.12 4.06 0.36 1.06 0.00 3.77 1.94 63 K C C 158.66 1.92 10.11 13.47 109.41 -127.87 -84.31 116.84 92.55 6.36 1.10 62.88 25.22 4.10 0.33 0.84 0.00 2.51 4.12 64 L C C 109.64 3.68 8.09 13.83 119.75 -135.97 -97.90 140.01 97.13 2.59 0.28 53.61 43.37 0.59 0.11 0.12 0.00 1.04 1.16 65 P C C 100.45 2.02 10.40 13.76 115.63 -102.70 -66.97 149.79 98.39 0.61 1.00 89.48 7.60 1.43 0.40 0.48 0.00 0.34 0.27 66 P C C 106.46 2.70 9.15 13.88 113.14 -100.12 -65.83 145.04 93.40 1.64 4.96 84.35 4.68 4.55 1.72 2.95 0.00 0.87 0.86 67 R C C 157.10 3.64 7.54 13.28 113.26 -119.44 -85.06 138.81 85.45 5.58 8.97 73.13 7.48 4.51 3.50 5.54 0.00 2.99 2.84 68 Q C C 142.49 1.48 9.43 12.15 113.35 -126.09 -87.03 134.50 80.10 8.42 11.48 64.56 10.68 4.87 5.00 6.45 0.00 5.50 2.95 69 T C C 97.55 3.63 7.23 12.72 113.36 -136.43 -91.08 133.00 80.28 9.56 10.16 64.27 9.76 6.04 4.42 5.75 0.00 6.33 3.43 70 Q C C 134.07 2.28 8.01 12.02 111.98 -145.49 -91.94 127.15 82.55 10.05 7.40 57.24 17.93 7.44 3.19 4.15 0.01 6.34 3.72 71 K C C 160.67 1.47 8.81 11.58 110.29 -146.38 -89.53 118.63 87.57 8.89 3.54 52.90 30.29 4.78 1.58 1.85 0.00 5.08 3.51 72 H C C 129.08 3.19 8.51 13.53 117.57 -124.45 -100.30 133.98 94.77 4.19 1.04 71.25 21.31 2.38 0.43 0.57 0.00 2.60 1.47 73 P C C 101.13 3.13 10.11 15.03 109.60 -110.78 -68.69 140.53 90.46 2.97 6.58 47.24 14.59 29.07 1.84 4.48 0.00 1.94 0.85 74 G C C 46.58 4.37 11.31 17.20 119.80 56.20 142.29 171.83 76.94 13.27 9.79 32.53 18.09 28.32 2.88 6.27 0.04 9.56 2.31 75 Y C C 136.02 5.71 10.97 18.21 117.30 -97.35 -100.81 137.34 54.80 31.83 13.38 34.51 12.39 8.55 6.23 7.45 0.19 24.64 6.04 76 I C E 91.75 6.45 11.04 19.17 118.27 -157.22 -107.02 134.45 46.33 40.57 13.10 30.47 10.35 6.35 7.86 5.58 0.23 34.53 4.62 77 R E E 135.07 5.29 10.92 17.86 114.42 -147.58 -95.95 130.68 38.35 48.29 13.37 25.22 7.95 5.13 9.46 4.65 0.42 35.11 12.07 78 N C C 88.02 5.82 9.47 16.80 113.69 -139.33 -87.49 136.69 65.61 26.32 8.07 51.76 7.85 5.03 5.19 3.16 0.05 21.66 5.30 79 E C T 151.31 1.71 10.37 13.05 96.26 -102.79 -73.20 -21.35 82.25 8.33 9.42 11.46 16.44 54.83 3.53 5.39 0.13 6.33 1.89 80 S C T 86.65 1.67 9.71 12.16 99.45 52.03 -93.66 5.82 89.73 3.11 7.16 7.85 16.78 65.29 1.86 4.92 0.03 2.09 1.17 81 G C S 52.74 2.63 10.60 14.54 103.38 -95.01 85.20 4.32 90.90 5.30 3.80 22.17 42.58 26.51 0.48 3.33 0.00 3.56 1.37 82 G C C 43.23 4.62 10.20 16.40 116.91 105.28 84.28 173.49 83.82 14.46 1.72 49.44 23.48 11.47 0.32 1.55 0.00 11.61 2.14 83 F C C 133.73 4.17 10.11 16.03 118.07 -90.93 -100.61 138.55 54.39 43.31 2.29 36.95 12.17 4.75 0.93 1.67 0.03 30.21 13.30 84 F C C 121.63 6.44 9.17 17.20 117.63 -154.17 -102.47 133.49 57.58 41.38 1.04 50.28 3.15 2.24 0.44 0.67 0.00 33.08 10.14 85 T C C 85.80 5.31 12.74 19.58 117.42 -160.62 -102.92 136.78 98.33 1.65 0.02 98.29 0.19 0.06 0.00 0.00 0.00 1.39 0.07