# 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 S C C 68.51 6.90 12.40 20.47 109.52 162.19 -99.55 77.10 99.86 0.13 0.01 99.74 0.13 0.06 0.00 0.00 0.00 0.06 0.01 1 G C C 50.32 2.79 12.85 16.87 117.60 -122.90 95.32 138.69 92.63 7.09 0.28 87.86 2.86 2.13 0.08 0.19 0.00 5.00 1.87 2 K C C 143.06 3.56 9.14 14.88 116.04 -91.16 -91.68 134.99 84.20 15.42 0.37 63.71 17.85 2.44 0.09 0.36 0.00 12.21 3.33 3 R C C 158.29 2.38 11.00 15.14 121.79 -160.98 -114.63 139.64 77.54 22.33 0.12 61.27 15.42 0.59 0.02 0.11 0.00 21.27 1.31 4 P C C 91.76 5.08 9.76 16.86 115.17 -109.04 -71.43 143.47 71.86 28.02 0.12 66.15 3.55 0.38 0.02 0.10 0.00 29.24 0.56 5 I E E 102.50 5.60 10.65 18.23 120.68 -163.09 -118.39 135.83 10.87 89.04 0.09 9.42 1.31 0.17 0.03 0.06 0.00 88.26 0.76 6 V E E 99.23 4.25 12.04 18.41 121.76 -156.47 -115.31 135.92 6.02 93.94 0.04 5.28 0.51 0.05 0.01 0.02 0.00 93.91 0.21 7 A E E 57.68 7.63 10.26 19.70 126.92 -169.24 -124.19 148.14 8.00 91.92 0.08 6.70 0.87 0.12 0.02 0.03 0.00 92.08 0.18 8 N E E 91.89 5.31 12.98 20.41 127.01 -159.19 -128.78 145.11 9.47 90.38 0.15 7.56 1.39 0.23 0.04 0.06 0.00 90.53 0.19 9 S E E 64.99 6.96 11.93 20.89 125.36 -161.03 -125.65 141.18 11.48 88.14 0.39 10.30 0.94 0.23 0.19 0.14 0.00 87.75 0.45 10 I E E 85.86 6.98 11.93 20.86 121.67 -161.54 -118.03 133.53 20.21 78.63 1.16 18.41 1.47 0.48 0.64 0.44 0.00 77.51 1.04 11 Q E E 113.46 4.75 12.43 19.31 119.41 -160.53 -111.27 134.03 36.83 60.31 2.86 30.31 4.74 1.41 1.72 0.99 0.00 59.71 1.11 12 R C C 133.33 5.44 11.55 18.83 119.02 -167.83 -112.86 132.03 50.52 41.43 8.04 39.96 7.15 2.91 6.02 2.10 0.02 39.90 1.95 13 R C C 149.82 3.89 11.76 17.39 113.63 -146.51 -93.98 127.36 55.98 25.28 18.73 34.68 10.71 10.73 14.22 4.70 0.14 22.45 2.37 14 G C C 39.18 4.98 12.37 18.56 111.68 31.09 -23.72 -37.98 61.72 9.40 28.89 31.63 15.48 15.18 22.26 6.49 0.20 6.82 1.95 15 K H H 112.90 3.70 13.07 17.75 105.63 43.07 -79.39 -10.13 45.25 7.44 47.30 28.26 10.58 8.32 38.15 7.58 0.12 5.33 1.67 16 A H H 43.19 7.09 9.73 18.63 96.19 59.49 -69.40 -34.33 37.18 8.90 53.91 25.29 6.57 7.14 42.19 10.10 0.13 6.32 2.27 17 K H H 133.59 3.32 10.85 15.74 94.64 58.11 -67.35 -35.07 25.61 4.71 69.68 14.33 4.84 7.69 43.76 24.77 0.11 3.54 0.97 18 R H H 183.32 0.94 11.30 12.24 94.23 55.20 -71.97 -28.03 26.01 4.66 69.33 8.52 4.90 12.61 39.53 29.54 0.37 3.51 1.02 19 E H G 134.75 2.01 10.46 13.42 97.73 48.06 -92.65 4.65 43.23 1.58 55.19 4.24 5.79 31.48 24.00 32.39 0.36 0.97 0.78 20 G C T 57.42 1.54 12.27 14.13 99.43 -97.33 84.31 6.71 85.55 0.79 13.66 7.95 11.25 66.55 9.27 4.09 0.04 0.43 0.41 21 G C C 33.34 7.15 8.36 16.99 121.13 120.11 -89.15 165.02 89.56 7.51 2.94 46.43 30.09 13.36 0.85 2.19 0.01 4.10 2.97 22 V C C 104.86 3.00 12.56 16.67 107.42 -124.33 -98.51 71.21 80.18 16.09 3.73 48.96 21.25 10.30 1.24 2.59 0.02 8.88 6.77 23 G C C 39.37 7.01 9.56 17.93 118.23 -150.61 -70.00 154.53 85.90 11.22 2.88 50.31 24.71 11.31 0.85 2.24 0.00 7.82 2.76 24 K C C 153.44 2.15 12.47 15.54 109.64 -118.70 -92.78 91.67 79.39 16.83 3.78 50.70 21.68 7.37 1.28 2.71 0.01 11.92 4.35 25 K C C 142.70 3.01 10.42 15.11 109.85 58.14 -88.65 108.00 77.81 19.06 3.13 56.36 15.82 5.25 1.34 2.06 0.00 13.54 5.64 26 T C C 89.73 5.03 9.10 15.94 109.90 -154.10 -96.11 102.98 79.93 17.39 2.67 63.22 11.71 4.20 1.18 1.67 0.00 12.93 5.09 27 T C C 97.43 2.99 10.69 15.24 111.88 78.78 -103.20 81.34 81.59 16.60 1.81 50.81 24.90 6.28 0.69 1.25 0.00 13.17 2.89 28 G C C 49.16 3.07 11.95 16.30 117.62 -103.39 -89.13 143.56 76.86 22.54 0.60 48.87 24.41 3.67 0.15 0.51 0.00 20.64 1.75 29 I C C 108.48 6.20 9.92 17.87 120.08 -142.76 -110.08 135.04 54.63 45.07 0.30 49.07 4.04 0.49 0.15 0.20 0.00 37.63 8.43 30 S C C 60.08 4.88 11.57 18.29 123.80 -166.92 -110.70 147.79 53.14 46.72 0.14 48.89 3.23 0.32 0.05 0.10 0.00 45.07 2.35 31 K E E 140.82 4.12 11.88 18.09 115.39 -126.45 -90.60 131.93 47.22 52.73 0.06 41.01 4.55 0.29 0.01 0.05 0.00 53.33 0.76 32 R E E 118.87 6.55 11.89 20.39 127.27 -170.01 -124.08 146.45 24.07 75.90 0.03 22.82 0.93 0.05 0.01 0.02 0.00 75.40 0.76 33 R E E 143.44 5.22 13.61 20.92 120.30 -138.50 -107.75 134.31 10.69 89.29 0.02 10.32 0.41 0.03 0.01 0.01 0.00 86.79 2.43 34 Q E E 69.37 11.09 11.80 23.97 125.28 -167.92 -118.38 142.22 19.06 80.91 0.03 18.07 0.81 0.06 0.02 0.02 0.00 75.63 5.40 35 Y C C 145.51 4.33 17.65 23.15 114.07 -139.87 -101.19 123.14 80.12 19.87 0.02 77.04 2.55 0.06 0.00 0.01 0.00 19.88 0.45 36 P C C 48.65 14.14 12.58 26.84 115.75 -124.32 -70.96 149.26 83.43 16.38 0.20 59.29 20.45 2.46 0.02 0.23 0.00 17.13 0.41 37 N E E 69.26 7.79 18.23 26.87 110.76 -141.79 -97.86 115.86 40.78 59.02 0.21 29.77 8.83 1.80 0.02 0.24 0.00 58.21 1.13 38 L E E 66.96 12.44 14.07 27.14 119.55 -157.00 -103.87 133.21 10.94 89.04 0.01 10.13 0.57 0.03 0.00 0.01 0.00 88.98 0.27 39 Q E E 61.77 9.54 16.14 27.24 127.19 -173.30 -125.37 144.51 1.85 98.15 0.00 1.68 0.09 0.01 0.00 0.00 0.00 98.20 0.03 40 K E E 116.35 6.24 17.25 24.85 115.30 -125.76 -90.38 130.33 0.89 99.10 0.00 0.80 0.03 0.00 0.00 0.00 0.00 99.16 0.01 41 V E E 28.77 14.43 12.31 27.88 130.56 -177.20 -131.54 149.78 0.51 99.49 0.00 0.48 0.01 0.00 0.00 0.00 0.00 99.51 0.00 42 R E E 129.09 4.89 17.98 24.05 116.66 -133.15 -102.06 129.53 0.28 99.72 0.00 0.26 0.00 0.00 0.00 0.00 0.00 99.74 0.00 43 V E E 26.00 14.86 11.15 26.92 129.99 -175.97 -127.65 151.60 0.32 99.68 0.00 0.28 0.01 0.00 0.00 0.00 0.00 99.71 0.00 44 R E E 134.41 3.73 14.93 20.03 114.94 -131.28 -98.47 125.83 1.42 98.58 0.00 1.15 0.07 0.01 0.00 0.00 0.00 98.75 0.02 45 V E E 53.81 10.70 8.30 19.97 118.65 177.19 -128.29 119.88 5.44 94.49 0.06 3.37 1.27 0.43 0.01 0.05 0.00 94.61 0.27 46 A C T 98.34 1.12 11.55 12.89 93.32 -15.80 51.96 42.11 99.35 0.41 0.24 0.47 3.64 95.37 0.01 0.18 0.00 0.30 0.03 47 G C T 67.08 0.54 11.00 10.69 95.16 -49.21 80.48 2.68 99.68 0.13 0.20 0.49 4.00 95.24 0.01 0.15 0.00 0.09 0.01 48 Q E E 113.85 2.14 11.21 14.99 124.73 104.13 -113.79 144.59 7.04 92.93 0.03 4.09 2.50 0.27 0.01 0.02 0.00 92.80 0.31 49 E E E 124.20 4.75 10.66 17.61 114.42 -119.39 -83.57 130.59 4.03 95.96 0.01 3.54 0.12 0.01 0.00 0.00 0.00 96.30 0.02 50 I E E 61.90 8.54 12.14 22.69 126.04 -175.50 -124.44 143.23 0.86 99.13 0.01 0.76 0.02 0.00 0.00 0.00 0.00 99.20 0.01 51 T E E 79.86 6.89 14.77 23.43 121.80 -146.53 -111.29 135.10 0.24 99.76 0.00 0.21 0.00 0.00 0.00 0.00 0.00 99.78 0.00 52 F E E 54.09 13.01 14.45 28.72 128.52 -174.38 -130.99 144.89 0.16 99.84 0.00 0.14 0.00 0.00 0.00 0.00 0.00 99.86 0.00 53 R E E 123.90 7.32 20.00 28.36 116.55 -134.11 -96.99 129.37 0.18 99.82 0.00 0.15 0.00 0.00 0.00 0.00 0.00 99.84 0.00 54 V E E 14.85 18.68 15.11 34.28 133.61 176.95 -135.01 154.60 0.90 99.10 0.00 0.84 0.01 0.00 0.00 0.00 0.00 99.12 0.03 55 A E E 25.86 8.96 19.16 29.78 115.15 -105.07 -70.79 146.17 18.59 81.34 0.07 18.36 0.33 0.03 0.03 0.02 0.00 80.85 0.37 56 A H G 40.08 12.47 14.75 28.26 91.50 -120.59 -60.11 -34.18 28.21 0.81 70.99 2.22 2.82 22.72 27.58 43.83 0.03 0.63 0.15 57 S H G 73.72 2.72 19.96 22.56 91.11 61.28 -66.86 -27.91 25.84 0.33 73.83 1.05 1.67 22.84 31.23 42.85 0.04 0.22 0.10 58 H H G 61.12 10.40 15.30 26.85 96.03 48.01 -87.04 -18.71 20.24 0.47 79.29 2.12 1.96 14.76 34.52 46.18 0.03 0.32 0.11 59 I H H 32.89 19.00 11.28 29.46 93.51 71.89 -64.91 -38.11 23.93 3.07 73.00 9.25 4.23 10.02 40.70 32.78 0.09 2.28 0.65 60 P H G 91.06 4.16 16.80 21.84 91.99 59.13 -68.73 -22.91 40.34 1.34 58.33 7.65 4.65 25.73 29.44 31.08 0.07 0.93 0.44 61 K H G 139.02 2.31 16.65 18.97 96.33 52.82 -86.91 -6.35 43.55 2.12 54.33 9.49 6.62 26.04 25.94 29.68 0.12 1.43 0.68 62 V C C 51.23 14.39 9.62 23.75 108.53 94.50 -84.72 112.35 59.96 9.00 31.05 40.27 12.18 7.40 25.88 5.99 0.06 6.12 2.10 63 Y C C 145.06 5.52 14.30 20.95 104.45 86.91 -91.46 -14.02 57.04 12.17 30.79 37.93 10.36 7.82 26.93 5.06 0.07 10.16 1.67 64 E C H 118.95 3.92 15.35 20.39 117.80 62.80 -103.52 137.42 45.38 19.94 34.68 28.64 9.30 7.07 29.25 5.82 0.11 18.06 1.75 65 L C H 87.35 9.20 13.62 23.59 112.55 -123.13 -85.51 127.10 39.47 24.68 35.84 29.25 5.06 4.51 30.75 5.24 0.05 23.42 1.73 66 V C H 61.31 11.74 11.52 23.76 114.18 -163.94 -97.62 134.53 39.88 24.44 35.68 30.29 4.98 3.89 31.86 4.14 0.04 23.03 1.76 67 E C H 117.72 4.74 15.17 21.07 110.85 -148.62 -90.39 128.12 41.89 22.44 35.67 30.75 5.69 4.89 31.44 4.56 0.06 20.69 1.91 68 R C C 134.69 6.60 13.72 21.42 109.35 -123.76 -83.98 122.90 50.59 15.23 34.19 35.65 7.54 6.89 29.43 5.28 0.06 13.27 1.87 69 A C C 54.68 10.31 10.54 21.34 104.97 -129.93 -83.48 66.88 64.44 7.40 28.16 44.32 8.91 10.21 23.54 5.80 0.03 5.63 1.58 70 K C T 145.99 2.96 13.02 17.54 109.02 107.69 -79.67 117.59 74.74 3.41 21.85 26.86 14.19 33.67 15.40 6.62 0.04 2.14 1.09 71 G C T 54.20 3.14 13.98 18.10 101.70 9.08 81.74 0.84 83.80 2.74 13.46 32.02 15.70 36.93 6.86 5.89 0.01 1.70 0.88 72 L C C 73.57 10.84 9.56 21.01 115.83 132.11 -88.30 133.51 78.59 9.05 12.36 54.19 14.18 9.99 6.34 6.20 0.01 6.83 2.26 73 K C C 137.92 3.30 14.86 19.52 113.29 -149.45 -96.82 121.75 71.96 16.75 11.29 52.99 9.62 8.68 6.16 5.41 0.02 12.86 4.26 74 L C C 77.69 11.13 9.22 20.63 106.01 -171.06 -93.41 52.31 77.89 13.51 8.60 62.65 9.32 5.20 4.56 4.25 0.00 10.45 3.58 75 E C C 139.89 2.73 12.54 16.87 108.57 137.92 -78.73 124.85 86.11 7.32 6.57 45.90 13.83 27.17 2.53 3.57 0.00 5.57 1.42 76 G C C 60.99 1.60 13.29 15.20 101.15 13.97 79.71 4.38 91.13 3.70 5.17 38.06 22.92 30.89 1.51 3.28 0.00 2.42 0.91 77 L C C 67.45 10.01 8.02 18.93 118.95 123.49 -88.94 143.28 92.58 3.67 3.75 63.18 26.21 3.18 2.31 1.41 0.00 1.58 2.13 78 S C C 57.47 2.65 13.89 17.21 117.91 -114.58 -73.51 155.26 95.13 1.05 3.82 84.41 9.15 1.33 3.62 0.53 0.00 0.48 0.47 79 P H H 92.02 4.33 10.84 17.10 92.58 -109.70 -58.84 -36.57 18.46 0.51 81.04 8.72 3.28 6.99 74.82 5.66 0.02 0.37 0.14 80 K H H 139.73 1.42 13.56 14.92 92.54 53.34 -65.84 -38.21 13.65 1.26 85.10 6.40 2.27 5.58 78.44 5.96 0.03 1.09 0.23 81 E H H 94.08 3.24 13.60 17.89 92.92 50.95 -66.32 -39.20 9.48 3.19 87.33 5.73 1.64 3.05 79.45 6.78 0.03 2.99 0.34 82 I H H 59.32 6.88 11.21 20.12 92.74 51.54 -65.15 -40.98 8.49 3.96 87.55 5.51 1.34 2.43 82.58 3.90 0.02 3.90 0.32 83 K H H 111.14 2.97 13.87 17.82 91.96 51.69 -64.96 -38.77 11.35 4.82 83.83 6.90 1.52 3.51 78.97 4.00 0.02 4.69 0.39 84 K H H 119.62 1.96 13.44 15.71 93.04 52.52 -66.41 -37.76 13.14 4.21 82.65 7.27 1.79 4.52 76.23 5.69 0.02 4.08 0.40 85 E H H 103.73 3.51 12.05 16.95 93.81 53.68 -67.45 -35.72 18.13 3.42 78.45 7.78 2.29 8.03 71.27 6.97 0.04 3.14 0.48 86 L H H 97.49 4.43 10.27 16.30 94.51 54.71 -71.38 -29.16 32.22 2.60 65.18 9.94 3.68 18.59 58.93 6.19 0.07 1.93 0.65 87 L C H 114.81 2.66 9.43 13.57 98.13 56.43 -80.77 -10.89 55.95 1.60 42.46 29.89 2.03 22.99 40.06 3.40 0.01 0.81 0.81 88 K C C 145.02 2.49 11.55 15.37 104.64 89.06 -80.44 69.31 99.88 0.05 0.08 99.60 0.11 0.19 0.06 0.00 0.00 0.03 0.01