# 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 118.22 5.83 11.56 18.85 114.96 -168.07 -98.37 128.75 99.91 0.09 0.01 99.87 0.06 0.02 0.00 0.00 0.00 0.04 0.01 1 G C C 47.80 3.69 11.03 16.34 122.60 -157.71 -123.30 174.52 91.74 4.31 3.95 86.48 1.28 4.54 2.16 1.20 0.00 2.70 1.64 2 F C C 155.60 2.76 9.35 13.69 112.07 -103.97 -93.28 130.41 79.12 10.41 10.47 49.22 17.06 12.63 6.19 4.47 0.02 6.32 4.09 3 F C C 129.69 5.43 8.65 15.58 112.51 -155.65 -94.38 120.86 75.50 9.61 14.88 50.21 15.26 9.67 9.54 5.74 0.03 5.92 3.64 4 D C C 94.16 4.45 10.52 16.55 111.35 -152.91 -90.49 121.21 74.65 4.74 20.61 58.95 8.61 6.56 14.75 6.35 0.00 2.78 2.00 5 S H H 69.52 4.93 10.71 17.09 104.45 -143.34 -81.79 -4.54 44.09 2.09 53.82 17.81 9.49 16.98 30.54 22.99 0.13 1.12 0.94 6 D H H 99.96 4.20 11.57 17.18 99.08 64.73 -79.22 -8.80 40.96 1.58 57.46 14.03 7.51 18.67 31.48 26.61 0.11 0.88 0.70 7 L H H 100.78 5.57 11.17 18.09 99.02 65.99 -81.28 -9.39 43.48 2.17 54.35 13.57 9.19 20.22 29.59 24.99 0.23 1.14 1.07 8 S C H 65.39 5.93 12.56 19.76 101.20 65.82 -88.93 -1.04 56.88 5.36 37.76 19.02 18.52 21.38 22.17 12.82 0.66 2.32 3.12 9 Y C S 120.00 7.10 11.80 20.47 115.64 82.37 -106.28 117.89 97.45 2.19 0.36 35.31 61.83 0.71 0.20 0.11 0.00 0.84 0.99 10 P C C 53.48 8.86 10.79 21.27 116.94 -123.44 -70.69 152.96 97.08 2.44 0.49 89.67 6.79 0.54 0.33 0.13 0.00 0.91 1.63 11 T C C 72.55 2.91 15.05 18.43 116.19 -104.99 -72.10 156.04 97.75 1.29 0.96 95.69 1.85 0.28 0.84 0.10 0.00 0.36 0.88 12 V H H 93.91 4.69 11.06 17.55 92.56 -109.88 -58.55 -38.18 4.51 0.05 95.44 1.78 0.89 1.95 94.60 0.74 0.00 0.02 0.02 13 R H H 158.63 1.23 13.90 14.68 92.18 52.76 -65.13 -39.97 2.91 0.06 97.03 1.01 0.40 1.58 95.99 0.97 0.01 0.04 0.01 14 T H H 69.21 2.52 13.73 16.93 92.50 48.60 -66.18 -40.32 1.87 0.08 98.05 0.79 0.25 0.92 96.87 1.10 0.00 0.06 0.01 15 E H H 71.87 6.29 12.09 20.30 92.42 51.30 -64.63 -41.12 1.46 0.05 98.48 0.62 0.18 0.69 97.86 0.61 0.00 0.04 0.01 16 R H H 121.35 3.63 14.53 19.19 92.10 51.01 -64.46 -40.68 2.34 0.07 97.60 0.78 0.22 1.25 97.14 0.55 0.00 0.04 0.01 17 M H H 101.05 1.97 15.57 17.33 92.16 49.89 -65.34 -40.70 4.11 0.07 95.82 1.04 0.41 2.49 95.30 0.69 0.01 0.04 0.02 18 K H H 104.99 3.35 15.49 19.55 92.59 50.20 -66.55 -39.69 9.50 0.13 90.37 2.39 1.11 5.78 89.62 0.98 0.02 0.06 0.05 19 H H H 74.01 7.20 12.68 21.56 93.38 50.92 -67.25 -37.72 23.05 0.39 76.55 8.24 2.92 11.67 74.98 1.80 0.03 0.18 0.18 20 K H H 118.84 3.92 14.79 19.77 93.07 54.44 -66.11 -37.52 29.62 0.86 69.51 14.33 3.83 12.00 65.95 3.09 0.02 0.43 0.35 21 R H H 148.17 2.62 14.94 18.17 93.60 51.86 -68.72 -33.96 30.70 1.24 68.05 13.39 5.05 13.20 61.92 5.24 0.05 0.71 0.44 22 R H H 129.54 5.58 14.32 20.94 95.70 54.12 -75.44 -24.06 39.63 1.95 58.43 17.48 6.69 16.29 51.52 6.09 0.07 1.19 0.66 23 R C H 123.59 7.28 14.27 22.48 100.53 70.38 -79.27 -7.51 49.22 4.12 46.66 25.34 8.10 16.57 40.10 5.94 0.08 2.57 1.30 24 L C C 81.38 8.76 13.75 23.36 103.14 84.91 -80.29 -2.72 56.51 9.12 34.37 34.38 11.63 11.35 29.04 5.14 0.10 5.16 3.20 25 V C C 76.92 7.98 13.11 22.18 107.63 77.97 -87.76 80.62 68.36 7.07 24.57 40.67 12.92 14.42 21.14 4.30 0.06 4.11 2.39 26 Q C C 116.92 4.99 13.73 20.04 107.00 60.79 -87.86 84.67 81.91 4.14 13.95 43.21 20.52 18.36 9.78 4.20 0.02 2.23 1.67 27 G C C 30.67 7.10 13.41 21.80 127.65 57.15 -133.19 169.06 96.00 2.42 1.59 56.38 36.16 3.54 0.61 0.84 0.00 0.98 1.50 28 P C T 98.86 3.93 13.92 19.03 99.76 -70.80 -68.58 -15.58 95.75 0.53 3.72 10.94 13.27 71.16 0.42 3.66 0.00 0.32 0.24 29 N C T 105.40 4.74 15.24 21.12 101.72 42.08 -90.47 24.30 95.85 1.30 2.84 12.77 13.16 69.62 0.30 2.87 0.00 0.92 0.35 30 S C C 33.59 14.09 12.53 27.07 121.41 118.66 -99.68 144.15 83.56 13.75 2.69 61.75 15.70 5.84 0.45 2.64 0.00 11.45 2.15 31 Y C C 99.59 9.39 19.17 29.12 126.57 -171.11 -122.45 142.80 65.37 33.90 0.73 47.12 15.39 2.57 0.15 0.66 0.00 32.50 1.60 32 F E E 72.70 15.58 16.31 31.45 121.13 -136.75 -106.18 134.65 18.54 81.29 0.18 16.24 1.77 0.28 0.05 0.14 0.00 80.55 0.97 33 M E E 59.29 12.31 18.31 31.15 122.19 -170.21 -117.31 140.73 6.32 93.63 0.05 5.16 1.06 0.12 0.01 0.05 0.00 93.37 0.24 34 D E E 82.79 8.18 20.65 29.08 112.36 -105.76 -89.31 123.02 3.71 96.25 0.04 3.04 0.57 0.09 0.00 0.04 0.00 96.18 0.07 35 V E E 25.07 18.41 14.90 33.39 124.06 -174.98 -122.80 134.30 5.17 94.80 0.02 4.87 0.19 0.02 0.00 0.01 0.00 94.71 0.19 36 K E E 122.14 5.13 22.10 28.22 117.21 -147.77 -100.37 128.38 17.17 82.80 0.03 15.37 1.15 0.10 0.01 0.02 0.00 81.94 1.42 37 C C C 13.42 21.29 10.90 31.59 115.88 -143.27 -92.98 130.52 92.39 7.57 0.04 89.48 2.76 0.18 0.01 0.04 0.00 7.05 0.49 38 P C T 90.91 3.86 18.96 23.33 108.59 -100.65 -60.46 135.07 98.16 0.89 0.95 0.86 7.02 90.24 0.03 1.06 0.00 0.65 0.14 39 G C T 52.31 3.30 17.37 21.27 95.34 18.55 85.93 -2.51 98.60 0.75 0.65 0.67 6.94 90.98 0.01 0.76 0.00 0.57 0.08 40 C C C 23.42 18.56 8.46 25.89 126.26 97.15 -111.56 145.12 64.14 35.25 0.61 53.84 8.79 1.22 0.12 0.64 0.00 30.50 4.89 41 K C E 145.49 2.32 17.70 20.24 98.58 -156.18 -82.51 -29.33 57.64 42.05 0.31 13.27 35.40 9.84 0.02 0.37 0.00 39.77 1.33 42 N C E 95.80 4.34 19.60 24.41 124.32 14.79 -130.22 132.72 54.13 45.64 0.22 14.20 30.28 8.75 0.01 0.24 0.00 46.04 0.48 43 I E E 51.87 18.28 12.80 30.22 118.14 -156.14 -107.83 129.17 32.70 67.27 0.02 30.02 1.37 0.09 0.00 0.02 0.00 68.22 0.29 44 T E E 53.12 9.20 21.15 30.90 122.45 -172.03 -114.87 137.70 5.45 94.53 0.01 4.82 0.33 0.04 0.00 0.01 0.00 94.71 0.10 45 V E E 50.74 14.15 19.48 33.70 122.40 -144.80 -111.42 131.91 0.66 99.34 0.00 0.60 0.02 0.00 0.00 0.00 0.00 99.35 0.02 46 V E E 30.29 15.46 19.28 35.35 120.97 -166.66 -115.85 129.66 1.76 98.24 0.01 1.57 0.07 0.01 0.00 0.00 0.00 98.29 0.05 47 Y E E 65.72 13.38 19.32 33.12 119.98 -163.20 -111.36 131.82 16.06 83.78 0.16 13.70 1.64 0.35 0.03 0.11 0.00 83.72 0.44 48 S C E 40.70 12.07 17.23 29.68 118.58 -167.40 -114.97 151.20 64.51 32.51 2.98 27.60 21.34 16.42 0.35 2.53 0.00 30.76 0.99 49 H C S 116.28 6.39 19.08 25.74 102.81 -19.82 -82.10 35.65 84.82 10.75 4.44 26.31 33.09 25.98 0.54 3.87 0.00 8.91 1.29 50 A C C 36.05 13.59 13.30 27.22 120.39 125.67 -99.03 146.10 85.81 8.28 5.90 35.54 29.76 21.13 0.69 5.42 0.00 6.10 1.36 51 T C C 85.46 6.45 18.28 25.43 106.18 -138.71 -96.86 34.36 80.31 16.66 3.03 35.68 26.35 18.57 0.35 2.76 0.00 15.22 1.07 52 S C E 40.91 10.92 18.29 29.68 128.02 89.87 -118.32 155.29 50.31 48.11 1.58 29.36 17.27 4.49 0.24 1.41 0.00 46.27 0.96 53 E E E 72.40 11.99 21.14 33.08 117.96 -106.47 -94.00 137.30 16.49 83.25 0.27 14.62 1.30 0.23 0.08 0.14 0.00 83.05 0.58 54 V E E 10.83 21.67 17.52 39.39 121.88 -161.40 -116.13 131.29 5.30 94.60 0.11 4.64 0.48 0.09 0.04 0.05 0.00 94.41 0.30 55 K E E 85.10 9.03 24.40 33.70 120.63 -151.07 -106.56 135.27 5.97 93.91 0.11 5.47 0.46 0.08 0.07 0.05 0.00 92.31 1.58 56 C C C 9.77 21.33 12.48 34.09 113.44 -119.05 -73.47 136.98 52.98 46.87 0.15 50.47 1.47 0.24 0.04 0.10 0.00 45.73 1.94 57 N C T 90.29 7.59 18.64 26.81 104.55 -115.53 -66.51 120.09 96.98 1.75 1.28 2.05 11.33 83.51 0.06 1.36 0.00 1.42 0.27 58 G C T 52.60 3.46 17.84 21.71 98.58 22.94 82.01 -7.28 98.17 0.65 1.18 1.00 10.55 86.54 0.04 1.26 0.00 0.46 0.16 59 C C T 48.67 11.86 12.56 24.64 114.46 34.80 -116.02 16.67 95.60 2.87 1.53 10.54 27.15 57.75 0.09 1.83 0.00 1.91 0.72 60 A C C 82.72 3.67 18.16 22.68 94.75 -140.11 -72.79 4.06 95.69 3.77 0.54 51.04 31.75 12.76 0.08 0.58 0.00 3.15 0.63 61 T C C 59.01 8.08 17.92 27.21 118.19 118.75 -82.99 142.48 73.33 26.44 0.24 50.06 22.08 1.48 0.04 0.24 0.00 24.10 1.99 62 L E E 62.49 13.31 18.95 32.55 110.11 -115.37 -77.59 126.35 4.36 95.62 0.01 4.31 0.20 0.02 0.01 0.01 0.00 93.44 2.02 63 L E E 15.23 20.07 19.70 39.95 98.99 176.57 -90.42 -27.19 8.45 91.54 0.01 4.63 3.46 0.11 0.00 0.01 0.00 91.72 0.06 64 C E E 7.31 21.73 17.51 39.63 139.25 8.20 -148.17 152.34 0.80 99.20 0.00 0.65 0.07 0.00 0.00 0.00 0.00 99.26 0.02 65 R E E 112.93 6.65 23.99 31.37 126.07 -161.73 -128.83 138.67 0.53 99.47 0.00 0.49 0.01 0.00 0.00 0.00 0.00 99.49 0.01 66 P E E 50.52 16.24 12.25 28.02 113.23 -111.49 -69.54 138.96 3.20 96.80 0.00 2.91 0.09 0.00 0.00 0.00 0.00 96.93 0.06 67 T E E 75.25 5.07 13.98 20.99 121.62 176.84 -136.04 124.01 14.53 85.29 0.19 10.90 3.30 0.84 0.04 0.18 0.00 83.17 1.57 68 G C T 67.61 0.59 14.54 13.30 94.59 -16.56 58.09 31.31 99.17 0.38 0.45 0.54 11.78 86.81 0.01 0.55 0.00 0.26 0.05 69 G C T 51.02 5.55 13.05 19.65 94.88 -46.88 81.74 2.41 99.38 0.16 0.45 0.73 12.65 85.94 0.01 0.54 0.00 0.11 0.02 70 K E E 113.95 3.65 18.41 23.27 128.09 94.29 -119.23 146.52 12.33 87.61 0.06 8.45 3.86 0.51 0.01 0.05 0.00 86.37 0.74 71 A E E 19.32 20.81 11.69 32.03 115.96 -124.96 -84.69 134.57 4.55 95.45 0.01 4.11 0.16 0.01 0.00 0.00 0.00 95.65 0.07 72 M E E 83.33 6.15 23.24 29.89 127.15 -171.96 -125.33 142.28 1.84 98.15 0.00 1.65 0.08 0.01 0.00 0.00 0.00 98.21 0.05 73 L E E 62.72 16.18 14.64 30.39 112.12 -113.54 -74.56 130.61 5.11 94.87 0.03 4.92 0.18 0.02 0.01 0.01 0.00 94.14 0.71 74 V C C 53.57 11.54 15.00 27.52 113.45 -148.02 -96.08 142.37 66.63 31.89 1.49 57.25 5.76 1.97 0.18 1.44 0.00 32.60 0.80 75 T C T 104.89 2.38 17.65 20.48 113.98 -87.86 -80.55 139.70 70.16 26.86 2.98 16.21 21.46 34.08 0.24 3.01 0.00 23.56 1.43 76 G C T 51.85 3.33 17.67 21.62 99.22 21.28 84.38 -0.23 80.09 17.20 2.71 24.27 22.44 33.94 0.22 2.77 0.00 15.30 1.06 77 C C C 29.20 19.09 10.74 28.69 117.42 130.96 -90.25 137.74 78.18 20.17 1.65 62.83 11.13 3.41 0.30 1.61 0.00 18.27 2.46 78 G C C 32.68 8.28 20.28 28.87 124.74 -162.17 -114.13 149.91 66.50 32.62 0.87 50.09 13.06 2.97 0.19 0.85 0.00 29.82 3.02 79 F C E 78.24 16.53 14.14 29.88 129.24 -161.00 -127.74 142.74 49.74 49.60 0.66 39.62 8.12 1.76 0.14 0.62 0.00 46.63 3.10 80 R E E 118.01 7.23 17.44 25.97 126.91 -169.22 -126.62 143.93 35.62 64.00 0.39 30.94 3.18 0.62 0.15 0.30 0.00 58.07 6.74 81 K E E 113.47 8.67 13.41 23.29 117.81 -132.18 -92.72 137.60 46.16 53.36 0.48 40.91 3.52 0.52 0.27 0.30 0.00 42.94 11.53 82 K C C 97.17 8.05 10.03 19.55 116.15 -118.60 -81.62 142.73 92.48 5.22 2.30 82.31 8.05 2.09 0.50 1.82 0.00 4.43 0.79 83 P C C 103.82 2.64 10.29 14.47 105.32 -105.86 -65.91 138.24 90.64 1.45 7.91 37.59 14.83 37.42 0.84 8.01 0.00 0.92 0.38 84 D C C 116.22 2.06 9.20 12.69 102.86 -1.54 -86.88 42.28 92.17 0.86 6.97 57.23 4.12 31.16 1.00 5.66 0.00 0.56 0.28 85 H C C 128.58 4.52 9.65 15.88 105.65 112.10 -90.24 50.01 99.68 0.11 0.20 99.13 0.36 0.31 0.06 0.05 0.00 0.06 0.03