# 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 124.35 3.76 9.90 15.51 115.03 -162.92 -95.87 129.48 99.91 0.07 0.02 99.83 0.08 0.04 0.01 0.00 0.00 0.03 0.01 1 H C C 145.31 2.15 8.49 12.45 114.99 -153.64 -97.20 130.01 92.08 1.40 6.51 87.14 1.17 5.05 3.26 1.95 0.00 0.79 0.64 2 H C C 141.86 2.40 7.50 11.76 114.27 -154.07 -96.72 130.53 87.33 1.83 10.84 63.56 11.47 12.53 5.18 5.37 0.00 1.02 0.86 3 H C C 146.43 2.03 7.85 11.49 110.62 -155.28 -95.02 121.71 82.37 2.15 15.47 59.65 11.79 10.85 7.83 7.65 0.00 1.19 1.05 4 H C C 139.47 2.39 8.08 12.16 111.84 -148.33 -94.59 127.25 78.63 1.99 19.38 54.81 12.63 10.86 11.65 8.00 0.00 1.04 1.01 5 H C C 138.56 2.42 8.73 12.78 110.49 -156.17 -92.65 121.53 78.26 1.58 20.16 52.66 12.76 12.37 13.98 6.59 0.00 0.77 0.87 6 H C C 134.01 2.94 8.99 13.63 107.67 -156.88 -91.69 72.91 75.69 1.02 23.29 44.35 17.19 13.81 18.76 4.85 0.01 0.41 0.62 7 N C C 99.72 2.78 10.03 14.18 110.44 82.91 -88.88 125.66 70.02 0.77 29.22 41.91 15.00 12.16 26.55 3.62 0.00 0.29 0.45 8 T H H 96.76 2.08 10.81 13.90 95.80 -120.52 -68.37 -32.75 30.53 0.39 69.08 16.30 7.47 7.94 65.19 2.74 0.02 0.15 0.19 9 A H H 67.51 1.97 12.34 14.82 94.21 56.13 -66.70 -39.25 18.07 0.24 81.69 9.53 3.42 5.82 78.94 2.08 0.01 0.11 0.10 10 S H H 58.33 2.84 12.97 16.80 93.56 51.45 -66.87 -39.96 12.25 0.24 87.51 7.98 1.88 3.24 84.99 1.69 0.01 0.12 0.08 11 I H H 86.73 3.29 13.10 17.58 92.65 50.59 -64.61 -41.41 3.91 0.06 96.03 2.12 0.60 1.34 95.12 0.77 0.00 0.03 0.02 12 A H H 56.52 2.16 14.74 17.18 91.75 50.86 -63.70 -41.61 2.31 0.03 97.66 1.07 0.30 0.93 97.17 0.51 0.00 0.01 0.01 13 Q H H 100.64 1.99 15.58 17.42 92.13 49.91 -65.37 -40.69 1.84 0.02 98.14 0.78 0.23 0.79 97.82 0.37 0.00 0.01 0.01 14 A H H 50.42 3.71 14.11 19.18 91.96 50.94 -64.02 -41.00 1.33 0.01 98.66 0.53 0.14 0.58 98.51 0.23 0.00 0.00 0.00 15 R H H 135.61 2.25 15.74 18.22 91.73 50.39 -64.48 -40.82 0.85 0.00 99.15 0.29 0.08 0.40 99.09 0.14 0.00 0.00 0.00 16 K H H 120.34 1.68 16.22 17.27 91.99 49.98 -65.04 -41.07 0.67 0.00 99.33 0.20 0.06 0.34 99.30 0.10 0.00 0.00 0.00 17 L H H 86.00 2.42 15.60 18.26 91.94 49.80 -64.38 -41.77 0.53 0.00 99.47 0.14 0.05 0.27 99.46 0.08 0.00 0.00 0.00 18 V H H 73.40 3.10 14.95 18.87 91.85 49.47 -64.20 -41.78 0.37 0.00 99.63 0.09 0.03 0.18 99.64 0.06 0.00 0.00 0.00 19 E H H 104.13 1.96 16.04 17.74 91.69 50.25 -64.14 -41.19 0.33 0.00 99.67 0.07 0.02 0.18 99.67 0.05 0.00 0.00 0.00 20 Q H H 103.27 1.71 15.93 17.06 91.83 50.03 -65.00 -41.00 0.47 0.00 99.53 0.07 0.03 0.28 99.54 0.07 0.00 0.00 0.00 21 L H H 88.87 2.67 14.91 18.07 91.98 50.20 -64.86 -41.00 0.55 0.00 99.45 0.09 0.04 0.33 99.44 0.10 0.00 0.00 0.00 22 K H H 119.89 2.33 15.33 18.03 91.61 50.64 -64.01 -40.92 0.80 0.00 99.20 0.14 0.05 0.48 99.15 0.17 0.00 0.00 0.00 23 M H H 106.12 1.60 16.10 16.89 91.90 49.60 -64.77 -41.25 1.52 0.00 98.48 0.25 0.12 0.98 98.28 0.37 0.00 0.00 0.00 24 E H H 108.64 1.79 16.09 17.34 91.80 49.92 -64.89 -40.52 3.49 0.01 96.50 0.52 0.29 2.36 96.19 0.63 0.00 0.00 0.00 25 A H H 48.61 3.65 13.82 18.87 92.13 51.17 -64.97 -40.40 11.49 0.04 88.47 1.70 1.10 8.07 88.09 0.99 0.01 0.01 0.02 26 N H H 88.79 2.13 15.57 17.66 92.44 51.29 -65.23 -40.01 21.22 0.07 78.71 4.39 1.85 14.13 78.35 1.19 0.01 0.03 0.05 27 I H H 97.84 1.71 15.73 16.82 92.31 50.90 -64.95 -41.68 9.03 0.05 90.92 2.84 1.47 4.52 90.00 1.12 0.01 0.02 0.03 28 D H H 83.21 2.40 15.12 17.81 92.46 49.99 -65.67 -40.47 6.77 0.05 93.18 2.82 0.86 2.95 92.37 0.95 0.00 0.02 0.02 29 R H H 134.49 2.49 14.84 17.76 92.34 50.84 -64.96 -40.45 3.76 0.02 96.22 1.38 0.50 1.81 95.51 0.77 0.00 0.01 0.01 30 I H H 97.36 1.83 15.65 17.10 91.98 49.73 -64.80 -41.45 2.29 0.02 97.69 0.89 0.31 1.03 97.30 0.44 0.00 0.01 0.01 31 K H H 118.48 1.95 16.03 17.75 92.16 49.90 -64.94 -40.86 2.22 0.03 97.75 0.95 0.27 1.00 97.39 0.37 0.00 0.01 0.01 32 V H H 78.56 3.09 15.20 18.89 92.16 49.49 -64.67 -41.72 1.54 0.01 98.45 0.59 0.19 0.70 98.25 0.25 0.00 0.00 0.00 33 S H H 59.86 2.45 16.22 18.76 91.88 50.55 -64.50 -40.97 1.38 0.01 98.61 0.47 0.13 0.66 98.51 0.21 0.00 0.00 0.00 34 K H H 124.44 1.65 17.47 18.18 92.30 49.52 -65.39 -40.73 1.29 0.01 98.70 0.30 0.14 0.77 98.59 0.19 0.00 0.00 0.00 35 A H H 51.26 3.01 15.93 19.61 91.94 50.36 -64.46 -41.55 1.02 0.00 98.97 0.25 0.09 0.55 98.96 0.14 0.00 0.00 0.00 36 A H H 51.25 3.68 15.52 20.25 91.85 50.71 -63.52 -41.04 0.58 0.00 99.42 0.11 0.04 0.30 99.45 0.08 0.00 0.00 0.00 37 A H H 58.13 2.29 16.82 18.97 91.73 50.91 -63.87 -40.95 0.33 0.00 99.67 0.05 0.02 0.18 99.71 0.05 0.00 0.00 0.00 38 D H H 90.25 1.70 17.31 18.14 92.00 49.81 -65.12 -40.74 0.34 0.00 99.66 0.04 0.01 0.19 99.72 0.04 0.00 0.00 0.00 39 L H H 84.47 3.90 15.42 20.18 91.92 50.35 -64.47 -41.39 0.24 0.00 99.76 0.02 0.01 0.14 99.79 0.04 0.00 0.00 0.00 40 M H H 96.16 3.85 15.63 20.35 91.83 50.47 -64.13 -41.23 0.20 0.00 99.80 0.02 0.01 0.12 99.81 0.04 0.00 0.00 0.00 41 A H H 60.09 1.70 16.86 17.65 91.64 50.33 -63.61 -41.67 0.30 0.00 99.70 0.03 0.01 0.19 99.71 0.06 0.00 0.00 0.00 42 Y H H 123.33 2.17 16.28 18.29 92.11 49.53 -64.30 -41.76 0.48 0.00 99.52 0.04 0.02 0.33 99.49 0.12 0.00 0.00 0.00 43 C H H 46.37 7.58 11.99 21.30 92.27 50.49 -64.82 -40.73 0.68 0.00 99.32 0.07 0.03 0.47 99.22 0.21 0.00 0.00 0.00 44 E H H 123.36 2.36 14.96 17.85 91.80 51.07 -65.35 -38.02 1.66 0.00 98.34 0.08 0.07 1.38 97.97 0.50 0.00 0.00 0.00 45 A H H 79.16 1.03 15.56 15.01 92.69 50.84 -69.57 -32.13 9.28 0.00 90.72 0.14 0.28 9.29 89.43 0.84 0.01 0.00 0.00 46 H H H 100.01 4.27 12.57 18.40 100.51 36.36 -105.78 -0.21 38.56 0.03 61.41 1.30 1.47 34.98 60.15 2.04 0.01 0.01 0.03 47 A H G 40.15 10.84 8.62 20.52 92.37 105.83 -60.55 -35.15 21.39 0.11 78.50 2.26 1.59 16.11 7.58 72.35 0.00 0.07 0.03 48 K H G 160.30 1.20 13.65 14.84 91.66 59.42 -70.39 -23.35 23.23 0.06 76.71 0.76 1.11 19.75 3.43 74.91 0.00 0.03 0.01 49 E H G 150.25 0.97 13.87 13.88 96.73 47.29 -93.99 -5.06 22.06 0.10 77.84 1.50 2.16 16.01 1.95 78.31 0.00 0.05 0.03 50 D C C 51.21 9.67 7.20 18.07 111.20 93.90 -91.24 113.89 99.60 0.28 0.12 71.56 27.75 0.21 0.05 0.05 0.00 0.06 0.32 51 P C T 103.24 2.25 11.96 15.59 92.36 -153.46 -64.20 -23.16 77.69 0.12 22.19 1.47 3.44 70.90 0.94 23.12 0.00 0.06 0.07 52 L C T 112.35 3.43 11.43 16.30 93.15 65.07 -76.70 -12.56 78.03 0.31 21.66 1.38 3.70 71.71 1.06 21.84 0.00 0.16 0.13 53 L C G 83.80 8.08 9.51 18.63 99.35 65.71 -85.76 0.30 65.15 4.75 30.10 21.69 21.19 22.31 2.39 27.42 0.04 2.17 2.78 54 T C S 88.59 3.11 12.45 17.04 119.05 90.81 -103.85 133.40 93.37 3.74 2.88 39.37 42.09 11.86 0.67 2.31 0.00 1.79 1.92 55 P C C 102.20 3.02 12.26 16.93 112.45 -105.87 -68.89 140.97 98.44 0.99 0.57 51.43 37.27 9.60 0.09 0.63 0.00 0.49 0.49 56 V C C 64.30 9.09 7.84 18.22 118.59 -145.16 -100.10 135.85 98.08 1.73 0.19 67.25 30.48 0.42 0.08 0.09 0.00 0.59 1.09 57 P C C 80.83 2.00 14.03 16.13 113.16 -107.65 -65.53 144.42 97.96 1.47 0.56 95.91 1.66 0.53 0.18 0.26 0.00 0.55 0.92 58 A H G 75.03 5.94 8.26 15.94 93.11 -121.29 -61.37 -31.02 43.00 0.45 56.56 6.38 6.29 27.09 1.72 58.12 0.00 0.23 0.16 59 S H G 96.58 0.73 11.82 11.91 93.61 61.66 -73.94 -15.74 43.14 0.22 56.64 2.73 4.25 31.93 1.54 59.35 0.00 0.12 0.07 60 E H G 131.28 2.17 11.52 14.57 98.68 53.30 -90.49 -7.51 38.55 0.53 60.92 6.03 7.70 22.35 1.70 61.77 0.00 0.27 0.19 61 N C C 51.85 9.18 7.80 18.40 111.17 69.14 -106.51 107.56 98.96 0.55 0.49 70.63 27.61 0.59 0.28 0.18 0.00 0.13 0.57 62 P C T 88.36 3.47 11.88 17.09 92.87 -155.00 -64.46 -23.12 70.36 0.22 29.42 6.82 6.94 55.71 15.50 14.69 0.01 0.10 0.23 63 F C T 119.25 5.08 10.63 17.29 93.97 62.27 -80.82 -9.66 64.95 0.47 34.58 5.82 6.79 50.49 20.50 15.70 0.05 0.23 0.42 64 R C H 137.30 4.54 10.69 16.95 96.39 78.57 -72.73 -19.02 50.20 1.43 48.38 21.85 11.54 16.85 27.24 20.99 0.05 0.67 0.81 65 E C C 132.48 2.34 12.32 15.31 99.66 60.79 -82.72 -6.67 52.77 1.49 45.73 31.17 9.10 12.60 29.38 16.29 0.01 0.75 0.71 66 K C C 120.48 4.88 10.45 17.02 107.72 69.37 -84.05 84.19 54.05 1.69 44.25 32.53 9.94 11.80 29.52 14.56 0.02 0.87 0.76 67 K C C 131.59 4.07 11.45 17.17 110.59 57.60 -88.14 118.49 58.05 2.24 39.71 36.57 9.04 12.44 26.94 12.84 0.01 1.26 0.90 68 F C C 126.94 4.82 10.59 17.00 110.81 53.48 -92.60 114.46 60.78 3.12 36.10 39.17 10.02 11.35 24.02 12.45 0.02 1.84 1.13 69 F C C 130.30 4.19 10.97 16.73 107.66 54.10 -92.48 73.70 62.88 4.93 32.19 39.59 11.25 11.81 21.84 10.81 0.03 3.14 1.52 70 C C C 74.59 5.92 9.34 16.89 111.43 67.86 -94.75 108.73 62.56 8.67 28.77 40.54 10.67 11.12 18.73 10.53 0.04 6.41 1.96 71 A C C 75.68 3.27 10.04 14.93 109.97 -154.08 -91.69 118.31 55.93 17.56 26.51 36.07 9.42 10.62 17.20 9.40 0.13 14.54 2.63 72 I C C 118.07 3.52 9.57 14.79 110.29 -156.49 -93.38 109.79 60.71 18.14 21.15 49.14 2.44 8.89 15.24 5.37 0.04 15.14 3.75 73 L C C 103.54 5.63 11.53 18.65 110.66 -162.07 -93.85 113.74 99.19 0.75 0.06 99.15 0.10 0.07 0.03 0.00 0.00 0.60 0.03