# 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 Q C C 123.69 4.13 13.35 18.92 109.95 -159.30 -95.56 105.34 98.95 1.00 0.05 98.22 0.74 0.22 0.03 0.01 0.00 0.64 0.14 1 I C C 70.95 11.09 8.44 20.10 117.40 155.94 -98.97 130.93 74.12 25.02 0.86 71.71 1.92 0.50 0.70 0.23 0.00 17.12 7.84 2 H C C 114.86 2.83 13.80 17.50 109.52 -130.22 -83.66 119.38 87.15 11.49 1.36 84.94 1.72 0.71 0.96 0.32 0.00 9.47 1.87 3 W H H 140.02 9.66 9.42 19.85 94.67 -155.79 -65.10 -29.59 25.31 0.97 73.72 6.71 3.75 13.38 38.07 37.06 0.09 0.63 0.31 4 N H G 121.05 1.45 14.06 15.64 93.48 64.75 -68.90 -27.66 23.47 0.51 76.03 2.84 2.83 15.62 37.94 40.16 0.11 0.31 0.19 5 N H G 90.01 3.94 13.18 18.34 96.65 51.55 -84.21 -15.55 20.95 1.06 77.99 4.48 3.34 11.83 38.32 40.88 0.15 0.64 0.36 6 L H H 42.30 14.59 8.87 23.18 95.55 74.69 -71.88 -28.91 26.25 5.32 68.43 11.88 6.79 9.32 45.67 21.11 0.40 3.05 1.78 7 S H G 64.85 6.03 12.70 20.19 93.96 67.84 -67.89 -27.40 25.01 3.86 71.13 8.95 4.09 12.09 31.82 39.14 0.22 2.78 0.91 8 T H G 108.38 1.43 15.32 16.45 93.82 58.49 -75.29 -17.78 32.31 3.12 64.57 5.07 4.95 21.28 23.62 41.46 0.43 2.28 0.92 9 I H G 87.01 7.93 12.50 21.49 100.03 52.57 -92.82 -4.63 44.72 2.81 52.47 3.06 6.11 34.87 16.21 36.20 0.39 1.99 1.16 10 G C T 38.44 5.95 15.24 22.45 112.43 -95.59 97.72 27.71 89.59 7.81 2.60 12.98 11.23 65.84 0.78 1.49 0.01 6.82 0.85 11 I E E 83.86 9.47 11.47 22.16 116.42 138.06 -102.32 126.73 35.87 63.77 0.35 28.99 5.49 0.82 0.19 0.24 0.00 57.34 6.92 12 I E E 92.43 5.82 12.70 20.40 119.51 -168.52 -113.81 131.40 28.76 70.98 0.26 24.12 4.02 0.63 0.14 0.16 0.00 66.92 4.00 13 G E E 47.66 4.90 11.52 18.24 120.87 -152.53 -108.85 144.90 49.64 49.99 0.37 41.20 6.04 1.30 0.11 0.28 0.00 49.64 1.42 14 T C C 78.12 4.91 9.32 16.08 124.74 173.86 -128.40 157.88 75.09 22.97 1.95 39.13 26.38 11.03 0.36 1.66 0.01 18.92 2.51 15 D C S 134.21 0.57 11.61 11.29 96.82 -72.72 -71.67 -25.92 94.02 3.44 2.54 12.68 42.97 38.67 0.23 2.29 0.00 2.54 0.62 16 S C S 91.31 1.31 11.22 12.74 103.51 20.27 -103.05 -2.84 88.44 9.46 2.10 16.96 36.69 35.09 0.19 1.94 0.00 8.32 0.81 17 V E E 69.37 8.12 8.22 17.78 127.06 53.77 -124.59 141.72 47.23 51.82 0.95 35.26 10.28 2.75 0.25 0.78 0.00 48.70 1.97 18 H E E 124.36 3.52 13.12 18.40 120.23 -159.42 -113.95 133.61 27.28 72.07 0.65 22.37 3.98 1.29 0.21 0.41 0.00 70.65 1.08 19 Y E E 105.89 10.18 10.44 21.82 124.16 -164.89 -118.59 137.96 16.31 83.38 0.31 14.16 1.54 0.37 0.13 0.14 0.00 83.16 0.51 20 K E E 113.75 4.82 14.66 21.38 123.25 -166.67 -122.16 134.74 7.51 92.30 0.19 6.50 0.66 0.16 0.08 0.07 0.00 92.22 0.31 21 I E E 80.66 9.91 11.72 22.99 120.85 -162.12 -114.43 131.97 5.51 94.38 0.10 5.03 0.34 0.07 0.05 0.03 0.00 93.97 0.50 22 M E E 98.87 5.15 13.35 20.48 125.86 -172.69 -122.98 144.31 15.55 84.30 0.15 13.57 1.53 0.25 0.06 0.07 0.00 83.67 0.84 23 T E E 75.21 7.13 9.87 18.68 120.95 -155.58 -112.21 140.50 47.75 52.05 0.20 36.71 9.84 1.00 0.04 0.17 0.00 51.41 0.83 24 R C C 152.21 3.08 10.26 15.16 115.99 -141.56 -100.63 132.23 75.16 24.26 0.59 54.15 17.56 2.93 0.11 0.55 0.00 23.23 1.45 25 P C T 106.28 2.59 8.11 12.49 107.94 -126.15 -77.19 123.36 88.68 5.47 5.85 31.98 23.79 33.13 0.60 5.55 0.00 4.11 0.84 26 S C T 93.54 1.11 8.83 10.39 109.21 26.58 -97.27 61.10 89.62 3.57 6.82 22.78 26.05 40.90 0.71 6.35 0.00 2.31 0.90 27 H C T 150.71 1.52 7.80 10.58 110.17 21.46 -99.29 105.86 87.73 5.98 6.29 25.96 29.03 33.27 0.62 5.79 0.00 4.15 1.17 28 Q C S 131.40 2.39 8.34 12.45 115.31 -143.22 -103.96 126.76 81.54 16.20 2.26 32.18 32.33 17.61 0.31 2.04 0.00 14.16 1.36 29 Y E E 155.04 3.43 8.93 14.26 119.79 -133.04 -107.63 139.54 49.04 50.28 0.68 32.25 15.63 2.49 0.15 0.54 0.00 47.74 1.21 30 L E E 100.68 5.23 9.52 16.80 120.02 -152.37 -109.66 133.18 15.21 84.49 0.30 12.40 2.22 0.43 0.11 0.16 0.00 84.25 0.43 31 V E E 89.01 5.14 11.60 18.86 120.93 -164.42 -115.83 131.63 3.75 96.14 0.11 3.30 0.36 0.08 0.05 0.03 0.00 96.01 0.17 32 I E E 92.05 6.81 11.93 20.68 119.61 -163.93 -113.66 128.54 2.29 97.65 0.07 2.11 0.16 0.04 0.03 0.02 0.00 97.51 0.13 33 K E E 121.57 5.07 13.93 20.91 117.23 -160.82 -108.38 126.88 6.36 93.52 0.12 5.45 0.71 0.16 0.04 0.04 0.00 93.42 0.17 34 L E E 90.55 7.87 12.70 21.99 113.23 -163.66 -98.35 117.84 26.88 72.86 0.25 21.56 5.05 0.46 0.09 0.15 0.00 71.52 1.18 35 M C C 105.26 6.11 13.19 20.92 118.22 -148.15 -109.25 128.35 55.61 44.22 0.17 47.29 7.39 0.46 0.05 0.14 0.00 43.22 1.45 36 P C C 61.85 9.11 11.99 22.39 115.28 -116.77 -70.74 151.65 74.47 24.93 0.60 61.60 9.02 2.63 0.12 0.53 0.00 24.82 1.28 37 N C C 114.16 3.01 14.37 18.63 109.47 -122.95 -86.57 116.46 82.73 16.26 1.01 71.23 7.93 2.63 0.33 0.79 0.00 11.95 5.13 38 V C C 71.69 9.41 8.37 18.65 115.85 -167.93 -106.01 126.66 83.93 12.18 3.89 70.88 8.44 3.83 1.42 2.69 0.00 7.84 4.91 39 S C C 87.36 1.63 12.63 14.73 105.86 -159.07 -82.86 -0.45 87.23 6.28 6.48 41.48 27.21 19.31 1.39 4.97 0.01 3.74 1.90 40 L C C 108.98 3.21 10.33 14.98 111.58 31.50 -101.80 117.91 87.50 5.23 7.27 46.38 20.81 20.54 1.61 5.73 0.00 2.77 2.15 41 I C C 103.75 6.18 8.13 15.75 106.40 -158.94 -88.05 40.29 75.80 5.35 18.85 34.15 15.58 27.21 3.94 13.87 0.02 2.55 2.67 42 D C T 121.42 1.23 11.57 13.14 103.54 65.11 -86.79 5.38 80.99 1.84 17.17 14.08 19.91 47.46 3.57 12.92 0.02 0.98 1.06 43 N C T 124.83 1.61 12.46 14.55 104.43 25.54 -93.57 43.62 77.75 4.40 17.85 20.42 22.28 36.60 3.98 12.39 0.04 2.33 1.97 44 C C C 53.40 11.38 6.86 18.26 115.77 144.15 -91.09 134.68 81.81 14.24 3.95 62.48 15.91 2.40 2.75 1.37 0.01 5.68 9.39 45 T C C 73.08 2.66 14.75 17.79 119.89 -137.36 -86.54 160.90 87.03 8.15 4.81 79.58 5.84 1.20 4.70 0.60 0.00 3.00 5.08 46 K H H 146.64 2.99 12.01 16.78 93.01 -109.60 -61.09 -36.82 3.31 0.03 96.66 1.08 0.84 1.35 96.26 0.45 0.00 0.01 0.01 47 A H H 75.91 1.30 15.24 15.66 92.39 54.04 -65.39 -39.60 1.69 0.02 98.29 0.48 0.24 0.89 97.85 0.53 0.00 0.01 0.00 48 E H H 77.93 6.05 14.19 21.79 92.20 49.11 -66.72 -40.12 0.86 0.02 99.12 0.30 0.10 0.43 98.62 0.55 0.00 0.01 0.00 49 L H H 52.13 9.78 12.94 24.19 91.95 50.94 -64.61 -41.33 0.34 0.00 99.66 0.09 0.03 0.16 99.57 0.15 0.00 0.00 0.00 50 G H H 34.69 2.63 17.50 20.18 91.39 51.52 -63.25 -41.95 0.38 0.00 99.62 0.08 0.03 0.21 99.63 0.06 0.00 0.00 0.00 51 E H H 105.48 2.22 18.26 19.86 91.85 50.08 -64.85 -40.85 0.32 0.00 99.67 0.05 0.02 0.20 99.69 0.04 0.00 0.00 0.00 52 Y H H 77.73 8.70 15.24 25.31 92.16 50.47 -64.71 -41.63 0.28 0.00 99.71 0.05 0.02 0.17 99.73 0.03 0.00 0.00 0.00 53 E H H 89.35 6.50 16.88 24.48 91.89 51.24 -63.78 -40.98 0.25 0.00 99.75 0.04 0.01 0.14 99.77 0.02 0.00 0.00 0.00 54 K H H 126.86 1.60 18.83 19.19 91.86 50.13 -64.71 -41.18 0.32 0.00 99.67 0.04 0.02 0.22 99.70 0.03 0.00 0.00 0.00 55 L H H 79.42 3.88 17.29 21.82 92.00 49.96 -64.68 -41.67 0.48 0.00 99.52 0.05 0.02 0.33 99.53 0.06 0.00 0.00 0.00 56 L H H 58.04 8.92 14.81 25.01 92.09 49.89 -64.55 -41.18 0.53 0.00 99.47 0.06 0.03 0.36 99.45 0.10 0.00 0.00 0.00 57 N H H 83.58 4.35 16.62 21.85 91.88 50.76 -64.95 -39.57 0.66 0.00 99.34 0.06 0.04 0.48 99.16 0.25 0.00 0.00 0.00 58 S H H 66.41 2.04 17.45 18.83 92.66 50.79 -66.42 -39.68 2.16 0.00 97.83 0.08 0.08 2.01 97.11 0.71 0.00 0.00 0.00 59 V H H 74.65 4.95 16.15 21.89 93.29 47.89 -68.08 -39.59 7.54 0.00 92.46 0.12 0.20 7.69 91.20 0.78 0.00 0.00 0.00 60 L H H 67.89 7.90 14.38 23.52 94.22 47.15 -75.81 -31.01 9.46 0.01 90.53 0.31 0.58 8.51 89.91 0.68 0.01 0.00 0.01 61 E H H 100.34 3.64 16.20 20.75 92.46 62.88 -62.14 -42.63 2.04 0.00 97.95 0.48 0.25 1.05 97.51 0.71 0.00 0.00 0.00 62 P H H 73.57 2.43 16.89 19.22 91.86 49.62 -64.37 -39.65 0.98 0.00 99.02 0.16 0.08 0.63 98.47 0.66 0.00 0.00 0.00 63 I H H 79.23 4.95 15.75 21.82 92.22 49.21 -65.08 -41.51 0.24 0.00 99.76 0.04 0.02 0.15 99.39 0.41 0.00 0.00 0.00 64 N H H 79.00 4.56 15.99 21.62 91.77 51.38 -64.12 -40.54 0.16 0.00 99.84 0.02 0.01 0.09 99.80 0.08 0.00 0.00 0.00 65 Q H H 104.40 1.87 17.42 18.53 91.88 50.06 -64.79 -40.53 0.24 0.00 99.76 0.02 0.01 0.15 99.76 0.05 0.00 0.00 0.00 66 A H H 52.64 3.13 15.81 19.67 91.82 50.82 -64.08 -40.95 0.37 0.00 99.63 0.03 0.02 0.24 99.64 0.07 0.00 0.00 0.00 67 L H H 75.73 4.50 14.40 20.29 91.75 50.64 -64.77 -40.53 0.60 0.00 99.40 0.10 0.04 0.34 99.42 0.11 0.00 0.00 0.00 68 T H H 76.11 2.24 15.35 17.75 91.87 51.30 -64.28 -40.80 0.69 0.00 99.31 0.12 0.04 0.40 99.30 0.13 0.00 0.00 0.00 69 L H H 94.34 1.72 14.46 15.96 92.18 50.50 -64.76 -40.83 0.86 0.00 99.14 0.11 0.05 0.57 99.00 0.26 0.00 0.00 0.00 70 M H H 99.62 2.94 12.52 16.57 92.57 49.95 -66.34 -38.95 1.51 0.01 98.49 0.21 0.12 1.04 98.08 0.55 0.00 0.00 0.00 71 T H H 82.08 3.38 11.45 16.27 92.75 51.97 -68.50 -33.56 5.38 0.03 94.59 0.60 0.42 4.17 93.37 1.41 0.01 0.02 0.01 72 K H H 158.05 0.98 12.68 13.10 93.53 55.36 -74.85 -21.21 24.90 0.08 75.02 1.31 1.49 21.69 73.22 2.18 0.04 0.03 0.04 73 N H H 117.25 1.49 10.45 12.55 98.51 52.52 -92.10 0.28 49.48 0.53 49.99 6.03 5.84 36.57 47.84 3.13 0.06 0.24 0.28 74 V C C 96.08 4.44 7.04 13.48 114.12 95.19 -88.87 128.32 74.45 14.57 10.98 51.63 15.56 6.39 10.08 1.95 0.03 8.75 5.60 75 K C C 156.26 1.28 10.23 12.47 118.68 -168.73 -112.56 130.26 79.76 19.14 1.11 68.96 8.97 1.15 0.83 0.40 0.00 17.22 2.47 76 P C C 103.52 2.88 8.08 13.15 114.03 -115.08 -70.33 142.78 72.78 22.74 4.48 64.79 4.50 2.67 2.55 1.86 0.00 19.58 4.04 77 L C C 126.80 2.45 7.55 11.93 112.51 -141.21 -93.31 130.29 74.22 16.67 9.11 50.79 15.92 7.95 4.61 4.52 0.03 12.37 3.82 78 Q C C 145.26 1.29 8.19 10.80 114.88 -143.40 -96.56 131.62 73.73 16.59 9.69 46.85 18.14 9.42 4.17 5.45 0.03 13.25 2.69 79 S C C 86.19 2.28 7.10 11.28 114.36 -152.41 -95.89 130.42 77.58 14.97 7.45 58.35 11.23 7.72 3.18 4.24 0.00 12.69 2.58 80 V C C 121.25 1.54 7.43 10.46 109.99 -163.00 -99.74 91.38 78.30 14.61 7.09 48.01 18.59 11.87 3.45 3.67 0.02 10.46 3.92 81 G C C 54.26 1.87 7.92 11.22 118.78 50.14 -116.67 169.69 84.82 9.00 6.18 42.65 29.18 13.86 2.46 3.49 0.01 5.85 2.49 82 S C C 95.11 1.13 8.53 10.54 108.84 -99.02 -89.25 107.66 85.21 5.32 9.47 38.22 26.77 21.18 3.42 5.51 0.01 3.09 1.79 83 G C C 55.33 2.02 7.79 11.32 111.56 18.60 -86.20 143.43 82.59 3.43 13.98 40.85 21.42 21.11 4.73 8.57 0.01 1.76 1.53 84 R C C 176.79 1.62 7.08 10.15 108.86 -120.75 -87.50 112.69 68.58 4.32 27.10 37.43 14.73 17.35 8.42 17.91 0.02 2.41 1.73 85 R C C 174.20 1.67 6.78 10.05 110.00 83.97 -91.51 110.91 67.30 6.48 26.22 36.75 15.08 16.69 7.98 17.35 0.03 4.15 1.97 86 Q C C 135.29 1.77 6.76 10.24 113.96 -157.82 -94.76 130.85 68.67 10.24 21.09 44.98 13.80 10.63 6.66 13.96 0.01 7.51 2.46 87 R C C 178.58 1.61 7.18 10.53 113.22 -137.86 -88.64 131.26 81.63 10.54 7.82 75.44 2.34 4.24 4.14 2.93 0.00 7.01 3.90 88 R C C 171.49 2.39 8.70 12.95 111.24 -137.64 -87.78 126.51 99.77 0.18 0.05 99.67 0.11 0.08 0.02 0.00 0.00 0.08 0.03