# 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 102.11 7.52 11.70 20.48 116.31 -150.49 -94.62 136.82 99.91 0.08 0.01 99.85 0.07 0.03 0.00 0.00 0.00 0.04 0.01 1 E C C 145.60 2.03 13.51 16.73 114.27 -141.30 -91.81 129.94 93.80 5.60 0.61 92.96 0.79 0.83 0.28 0.18 0.00 2.83 2.12 2 L C C 59.49 13.41 7.39 20.45 117.77 -139.68 -89.93 139.02 95.81 3.78 0.40 88.25 7.21 0.44 0.27 0.12 0.00 1.51 2.20 3 T C C 63.44 3.08 14.45 18.46 120.33 -122.03 -77.12 160.54 99.70 0.14 0.16 98.22 1.47 0.08 0.12 0.01 0.00 0.04 0.05 4 P H H 91.97 3.89 12.85 18.35 91.77 -106.33 -57.62 -38.48 7.67 0.03 92.30 1.64 1.11 4.80 89.60 2.82 0.01 0.01 0.01 5 R H H 140.84 3.56 14.35 19.06 92.18 52.23 -64.91 -39.33 5.77 0.02 94.21 0.97 0.65 3.90 91.34 3.10 0.01 0.01 0.01 6 E H H 82.04 6.28 14.74 22.33 92.43 49.20 -66.05 -39.62 4.18 0.04 95.78 1.37 0.56 2.22 92.00 3.81 0.01 0.02 0.01 7 K H H 96.43 6.76 16.67 24.28 91.87 50.95 -63.94 -41.37 2.72 0.02 97.26 1.01 0.38 1.29 96.21 1.10 0.00 0.01 0.01 8 D H H 59.26 8.54 17.67 27.02 92.00 50.49 -64.88 -40.09 4.08 0.01 95.91 1.00 0.40 2.34 95.31 0.94 0.00 0.00 0.01 9 K H H 90.20 9.31 19.31 28.93 91.77 51.35 -64.73 -40.35 4.57 0.01 95.41 0.68 0.33 3.12 94.80 1.06 0.01 0.00 0.01 10 L H H 60.13 9.40 20.49 30.31 91.77 51.11 -64.72 -41.31 4.16 0.02 95.82 0.76 0.38 2.71 95.24 0.89 0.01 0.00 0.01 11 L H H 60.99 10.97 22.20 32.95 91.56 51.23 -63.65 -41.76 1.97 0.01 98.02 0.52 0.20 1.04 97.93 0.31 0.00 0.00 0.00 12 L H H 37.20 16.01 21.30 36.93 91.91 50.18 -64.36 -42.66 0.57 0.00 99.43 0.13 0.04 0.28 99.46 0.10 0.00 0.00 0.00 13 F H H 73.27 11.57 23.97 35.48 91.73 49.64 -64.32 -42.36 0.25 0.00 99.75 0.04 0.01 0.13 99.76 0.05 0.00 0.00 0.00 14 T H H 49.32 9.04 25.69 34.68 91.50 49.62 -64.03 -42.12 0.24 0.00 99.76 0.03 0.01 0.14 99.77 0.04 0.00 0.00 0.00 15 A H H 17.77 15.76 22.96 38.80 91.37 50.76 -63.99 -41.98 0.24 0.00 99.76 0.02 0.01 0.16 99.77 0.04 0.00 0.00 0.00 16 A H H 16.03 16.51 21.80 38.48 91.70 50.49 -64.38 -41.83 0.39 0.00 99.61 0.02 0.01 0.32 99.61 0.05 0.00 0.00 0.00 17 L H H 64.31 7.35 25.82 33.68 91.54 50.20 -63.93 -42.28 0.47 0.00 99.53 0.04 0.03 0.32 99.56 0.05 0.00 0.00 0.00 18 V H H 43.40 9.29 24.30 33.90 91.56 49.35 -63.75 -42.46 0.34 0.00 99.66 0.05 0.02 0.20 99.68 0.05 0.00 0.00 0.00 19 A H H 8.71 18.01 17.94 36.75 91.18 50.68 -63.19 -41.98 0.33 0.00 99.67 0.04 0.02 0.18 99.72 0.04 0.00 0.00 0.00 20 E H H 79.32 8.48 21.50 30.27 91.63 50.93 -63.63 -41.33 0.35 0.00 99.65 0.05 0.02 0.18 99.71 0.04 0.00 0.00 0.00 21 R H H 121.73 3.22 21.69 24.23 91.77 49.96 -64.47 -41.13 0.40 0.00 99.60 0.04 0.02 0.24 99.62 0.08 0.00 0.00 0.00 22 R H H 58.45 9.91 14.96 26.45 92.18 49.62 -65.28 -40.71 0.76 0.00 99.24 0.12 0.05 0.46 99.15 0.21 0.00 0.00 0.00 23 L H H 70.56 10.50 13.01 24.24 91.94 51.57 -63.87 -40.79 1.19 0.01 98.80 0.17 0.07 0.80 98.34 0.62 0.00 0.00 0.00 24 A H H 84.94 1.75 14.60 16.80 90.36 54.38 -65.22 -27.32 9.59 0.01 90.39 0.28 0.29 9.14 89.56 0.72 0.01 0.00 0.01 25 R C T 153.07 2.16 13.04 15.94 92.92 50.69 -90.11 3.15 85.99 0.01 13.99 0.18 0.70 85.67 12.89 0.54 0.00 0.00 0.01 26 G C T 62.44 0.97 15.08 15.24 93.84 -103.72 81.43 10.72 99.89 0.00 0.11 0.38 0.72 98.85 0.04 0.01 0.00 0.00 0.00 27 L C C 64.14 9.86 10.43 21.82 118.81 136.66 -95.43 138.05 99.35 0.61 0.04 96.51 2.84 0.09 0.01 0.01 0.00 0.23 0.30 28 K C C 140.08 3.19 20.99 24.72 113.51 -129.74 -86.67 128.65 98.28 1.69 0.03 97.09 1.45 0.09 0.00 0.01 0.00 0.95 0.40 29 L C C 18.35 23.37 10.64 33.30 119.08 -150.86 -99.62 138.01 93.00 6.97 0.04 92.46 1.43 0.05 0.02 0.01 0.00 1.69 4.35 30 N C C 72.60 5.14 24.15 29.10 122.70 -133.91 -84.18 162.96 98.81 1.13 0.06 97.54 1.42 0.06 0.03 0.01 0.00 0.32 0.62 31 Y H H 94.75 15.78 17.71 32.71 91.74 -100.32 -58.97 -39.95 2.24 0.00 97.76 0.36 0.42 1.17 97.84 0.20 0.00 0.00 0.00 32 P H H 63.45 9.11 22.63 31.95 91.49 51.64 -63.98 -39.67 0.75 0.00 99.24 0.08 0.05 0.50 99.20 0.17 0.00 0.00 0.00 33 E H H 54.89 13.05 23.56 36.29 91.94 49.36 -65.70 -40.10 0.15 0.00 99.85 0.01 0.01 0.09 99.78 0.11 0.00 0.00 0.00 34 S H H 4.23 23.33 20.93 43.98 91.50 51.02 -63.71 -42.67 0.13 0.00 99.87 0.02 0.01 0.07 99.85 0.05 0.00 0.00 0.00 35 V H H 24.31 18.76 25.77 43.54 91.57 50.22 -63.75 -42.36 0.08 0.00 99.92 0.00 0.00 0.05 99.93 0.01 0.00 0.00 0.00 36 A H H 25.37 12.89 27.16 40.63 91.49 51.56 -63.88 -42.43 0.06 0.00 99.94 0.00 0.00 0.04 99.94 0.01 0.00 0.00 0.00 37 L H H 22.86 18.34 27.56 45.43 91.79 49.75 -64.34 -43.09 0.08 0.00 99.92 0.00 0.00 0.06 99.92 0.01 0.00 0.00 0.00 38 I H H 3.96 25.03 26.80 51.20 91.69 49.08 -64.01 -43.09 0.07 0.00 99.93 0.00 0.00 0.04 99.94 0.01 0.00 0.00 0.00 39 S H H 12.00 20.33 26.38 45.86 91.52 51.03 -63.39 -42.70 0.04 0.00 99.96 0.00 0.00 0.02 99.97 0.01 0.00 0.00 0.00 40 A H H 25.62 12.31 27.49 40.49 91.49 50.69 -64.24 -41.72 0.04 0.00 99.96 0.00 0.00 0.02 99.96 0.01 0.00 0.00 0.00 41 F H H 39.52 15.61 27.04 42.42 91.54 49.44 -64.34 -42.32 0.04 0.00 99.96 0.00 0.00 0.03 99.95 0.01 0.00 0.00 0.00 42 I H H 5.48 24.71 23.30 47.45 91.64 49.68 -63.70 -43.27 0.08 0.00 99.92 0.00 0.00 0.06 99.91 0.02 0.00 0.00 0.00 43 M H H 39.35 16.19 24.42 39.98 91.55 49.62 -63.89 -42.38 0.35 0.00 99.65 0.02 0.02 0.26 99.64 0.07 0.00 0.00 0.00 44 E H H 83.19 6.18 26.48 33.04 91.62 49.97 -64.42 -41.80 1.12 0.00 98.88 0.08 0.07 0.87 98.72 0.26 0.00 0.00 0.00 45 G H H 7.59 13.70 18.73 33.92 91.63 50.55 -63.63 -41.34 2.76 0.00 97.23 0.28 0.20 2.01 96.74 0.76 0.00 0.00 0.00 46 A H H 21.27 17.02 15.90 32.85 91.70 51.54 -64.78 -39.96 4.77 0.01 95.22 0.52 0.36 3.63 93.40 2.08 0.01 0.00 0.00 47 R H H 139.88 6.07 18.44 25.59 91.98 53.06 -67.70 -29.53 13.51 0.03 86.45 0.76 0.93 11.72 84.71 1.83 0.02 0.01 0.02 48 D C T 99.11 3.01 16.77 20.04 94.16 52.65 -86.93 -3.77 71.14 0.06 28.80 1.34 3.05 65.10 28.78 1.65 0.00 0.02 0.06 49 G C T 54.35 3.36 15.71 20.44 96.36 -111.20 79.37 12.43 99.66 0.02 0.32 8.79 2.82 88.16 0.14 0.07 0.00 0.01 0.01 50 K C C 76.45 10.22 12.72 24.39 118.46 157.56 -77.35 146.16 99.17 0.74 0.09 95.62 3.47 0.17 0.05 0.02 0.00 0.29 0.38 51 S C C 56.29 3.76 22.01 25.25 120.02 -113.69 -75.73 159.68 93.84 5.91 0.24 93.26 1.01 0.11 0.18 0.03 0.00 1.04 4.39 52 V H H 40.97 18.97 13.33 31.79 91.54 -111.78 -58.55 -38.77 1.86 0.01 98.13 0.59 0.31 0.86 97.59 0.65 0.00 0.00 0.00 53 A H H 57.49 3.87 20.39 24.44 91.04 54.52 -62.54 -40.99 0.72 0.00 99.27 0.12 0.06 0.43 98.52 0.86 0.00 0.00 0.00 54 S H H 50.69 4.22 21.47 25.80 91.45 49.57 -65.36 -40.30 0.40 0.00 99.60 0.07 0.03 0.22 98.75 0.91 0.00 0.00 0.00 55 L H H 6.78 22.77 14.39 37.29 91.75 50.57 -63.81 -42.71 0.47 0.00 99.53 0.08 0.04 0.26 99.12 0.49 0.00 0.00 0.00 56 M H H 58.23 14.70 18.40 32.72 91.55 51.11 -63.70 -40.47 1.85 0.02 98.14 0.34 0.17 1.18 97.64 0.66 0.00 0.01 0.00 57 E H H 123.68 1.74 23.31 23.40 92.12 50.11 -65.41 -39.37 7.29 0.03 92.68 0.70 0.49 5.83 91.68 1.25 0.01 0.01 0.01 58 E H H 74.34 9.63 19.14 29.33 92.62 49.32 -69.26 -32.14 14.15 0.07 85.79 1.41 1.29 11.31 82.76 3.12 0.04 0.03 0.04 59 G H H 7.08 22.94 13.04 34.94 93.41 60.82 -67.29 -27.92 26.49 0.34 73.17 5.94 2.96 17.19 61.32 12.19 0.06 0.17 0.17 60 R H H 139.89 6.91 20.32 27.97 93.61 63.86 -77.14 -17.30 46.68 1.30 52.01 9.95 7.29 28.64 36.29 16.31 0.15 0.76 0.59 61 H C T 117.13 4.77 22.55 27.81 105.37 55.30 -100.23 15.36 57.61 5.62 36.78 19.31 9.65 29.36 20.56 15.58 0.21 3.77 1.56 62 V C C 35.99 19.22 17.76 35.80 115.48 74.48 -84.23 132.74 73.66 19.87 6.47 51.98 16.07 4.71 5.05 2.06 0.02 12.47 7.63 63 L C C 15.30 21.82 15.68 37.29 117.18 -116.99 -92.07 134.22 68.42 30.74 0.84 60.81 7.04 0.58 0.65 0.30 0.00 17.68 12.94 64 T C C 50.09 6.79 23.57 30.39 131.41 -169.43 -115.99 165.69 83.11 16.55 0.34 82.81 1.58 0.21 0.20 0.11 0.00 11.42 3.68 65 R H G 112.90 13.84 13.51 27.20 90.96 -104.24 -59.48 -33.18 16.05 0.45 83.50 1.45 2.07 12.83 5.12 78.10 0.01 0.35 0.08 66 E H G 152.85 1.11 18.92 18.91 90.38 60.49 -69.47 -21.47 17.97 0.23 81.80 0.71 1.39 16.08 4.17 77.44 0.00 0.17 0.03 67 Q H G 75.52 11.10 15.68 27.36 96.05 52.36 -93.17 -4.09 18.82 0.33 80.84 1.48 2.20 15.18 3.97 76.86 0.00 0.24 0.06 68 V C C 18.35 22.67 9.94 31.24 123.60 86.96 -97.80 150.73 68.22 26.18 5.60 42.01 21.59 1.63 3.87 1.08 0.04 3.91 25.87 69 M C C 76.92 8.04 16.43 25.71 114.00 -104.01 -68.06 145.59 92.62 3.77 3.62 81.36 7.16 3.26 2.70 0.97 0.00 1.41 3.13 70 E C T 151.94 1.99 17.18 19.79 104.29 -88.47 -59.21 130.03 88.02 0.92 11.07 2.03 6.61 79.81 6.33 3.89 0.06 0.45 0.82 71 G C T 37.86 6.11 17.39 24.51 96.10 22.95 80.48 -6.81 84.76 0.22 15.02 3.20 5.32 76.53 10.66 3.97 0.01 0.09 0.21 72 V H H 12.93 20.05 14.18 34.36 94.23 91.92 -66.75 -39.06 13.13 0.15 86.72 3.85 1.88 6.45 59.82 27.86 0.01 0.08 0.06 73 P H H 27.84 18.37 14.79 32.96 91.25 59.09 -63.84 -31.46 5.28 0.06 94.66 0.69 0.43 3.55 55.25 40.03 0.00 0.04 0.01 74 E H H 137.32 2.13 21.95 23.87 91.09 58.12 -70.55 -21.58 7.70 0.03 92.27 0.42 0.45 6.15 50.41 42.54 0.00 0.02 0.01 75 M H H 75.88 10.90 18.33 29.52 95.29 53.65 -84.19 -17.69 26.37 0.09 73.54 1.01 2.10 21.45 44.95 30.34 0.04 0.05 0.06 76 I C C 10.48 24.57 11.58 35.71 110.63 73.97 -98.40 110.25 94.69 4.16 1.15 49.46 45.01 0.96 0.55 0.49 0.00 2.13 1.40 77 P C C 67.99 7.16 20.69 28.47 96.46 -159.13 -72.78 -31.84 90.98 8.03 0.99 48.64 30.48 11.51 0.17 0.87 0.00 7.83 0.50 78 D E E 82.98 6.25 21.82 28.46 118.66 7.61 -118.52 123.58 43.30 55.14 1.56 22.46 13.39 8.00 0.23 1.25 0.00 54.07 0.59 79 I E E 18.29 23.09 13.15 35.81 121.84 -171.23 -115.70 132.16 19.98 79.85 0.17 18.12 1.20 0.17 0.04 0.11 0.00 79.99 0.37 80 Q E E 84.64 6.93 24.28 31.78 124.06 -165.52 -118.67 134.53 2.62 97.35 0.02 2.43 0.13 0.02 0.00 0.01 0.00 97.31 0.09 81 V E E 16.66 22.25 14.51 36.49 126.41 -170.37 -126.83 138.12 1.33 98.66 0.01 1.23 0.07 0.01 0.00 0.00 0.00 98.66 0.03 82 E E E 92.22 6.24 23.43 30.07 118.85 -156.49 -109.90 128.31 1.62 98.37 0.01 1.54 0.07 0.01 0.00 0.00 0.00 98.31 0.05 83 A E E 14.11 19.49 13.26 32.65 130.23 176.65 -128.37 148.74 6.09 93.87 0.03 5.22 0.52 0.07 0.00 0.02 0.00 94.07 0.10 84 T E E 72.25 5.14 18.95 25.06 119.50 -142.93 -109.34 130.85 14.65 85.29 0.06 12.33 1.87 0.23 0.01 0.05 0.00 84.86 0.66 85 F E E 47.44 14.01 9.80 24.16 127.19 -171.89 -110.15 161.62 44.73 55.08 0.19 38.46 4.86 0.98 0.04 0.19 0.00 53.38 2.09 86 P C T 113.52 1.98 12.88 15.86 91.25 -97.66 -61.32 -26.63 98.77 0.28 0.95 1.02 10.50 87.15 0.02 1.06 0.00 0.20 0.05 87 D C T 118.87 1.19 11.99 13.26 95.85 46.53 -93.60 2.38 98.70 0.27 1.03 0.96 9.70 87.95 0.03 1.13 0.00 0.17 0.06 88 G E E 34.70 3.24 14.47 18.92 133.38 -84.14 127.48 -172.58 46.42 53.01 0.56 15.88 28.63 4.37 0.06 0.59 0.00 48.80 1.67 89 S E E 64.74 7.61 12.27 21.39 122.46 -39.80 -104.66 145.85 41.50 58.40 0.10 34.76 3.85 0.80 0.01 0.11 0.00 60.11 0.35 90 K E E 92.46 8.40 16.12 25.83 127.73 -172.46 -128.98 145.74 9.65 90.32 0.03 8.08 1.05 0.13 0.00 0.02 0.00 90.47 0.24 91 L E E 82.16 9.31 18.24 28.39 116.50 -124.50 -90.60 132.71 2.94 97.06 0.00 2.61 0.19 0.02 0.00 0.00 0.00 97.10 0.08 92 V E E 15.48 19.77 15.31 35.55 125.06 -169.95 -119.76 139.12 1.28 98.72 0.00 1.20 0.05 0.00 0.00 0.00 0.00 98.70 0.04 93 T E E 51.92 8.63 23.14 32.51 119.20 -148.32 -105.96 132.62 1.15 98.84 0.00 1.11 0.04 0.00 0.00 0.00 0.00 98.79 0.06 94 V E E 13.71 21.23 14.00 35.55 116.08 -153.52 -105.48 123.44 7.01 92.97 0.02 6.66 0.33 0.04 0.00 0.01 0.00 92.68 0.26 95 H E E 100.34 6.74 19.97 27.32 104.84 -167.12 -99.32 -12.77 44.51 55.39 0.10 29.70 13.93 0.90 0.01 0.11 0.00 54.76 0.60 96 N C C 87.53 5.32 18.55 24.64 115.99 22.15 -122.41 111.28 80.86 18.99 0.14 42.89 36.02 1.46 0.02 0.15 0.00 18.81 0.65 97 P C C 57.95 13.42 13.00 26.58 113.04 -121.77 -68.37 144.30 86.19 13.31 0.49 70.21 11.06 4.17 0.08 0.50 0.00 12.74 1.24 98 I C C 72.87 11.32 11.90 24.01 111.73 -135.06 -91.52 122.91 86.68 12.81 0.51 80.44 3.68 2.87 0.16 0.33 0.00 7.55 4.98 99 I C C 101.87 6.37 15.77 23.38 116.75 -155.71 -103.47 127.16 99.72 0.27 0.00 99.72 0.09 0.02 0.00 0.00 0.00 0.15 0.02