# 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 98.75 9.36 10.47 20.65 115.37 -148.74 -86.93 137.89 99.89 0.09 0.02 99.85 0.07 0.02 0.01 0.00 0.00 0.03 0.02 1 K C C 134.89 3.51 10.69 16.00 115.22 -129.63 -86.98 136.25 94.47 3.08 2.46 92.96 0.79 1.68 0.98 0.75 0.00 1.18 1.67 2 K C T 163.29 1.68 10.66 13.84 112.08 -108.91 -73.00 134.60 87.71 4.01 8.28 24.85 14.82 48.41 1.70 6.25 0.01 2.19 1.78 3 G C T 57.05 2.02 12.69 15.60 100.82 18.72 84.32 -2.78 90.74 2.25 7.00 21.72 18.55 50.51 1.03 6.04 0.00 1.36 0.79 4 I C C 79.36 8.72 10.25 20.17 110.12 113.17 -93.22 105.15 85.19 7.24 7.57 53.95 22.31 8.49 2.25 5.25 0.01 3.03 4.70 5 H C C 80.85 9.35 11.65 22.21 117.12 97.64 -95.42 135.82 92.71 4.10 3.20 65.74 23.06 3.99 1.32 1.77 0.00 2.02 2.10 6 P C C 70.62 8.06 12.78 22.12 103.26 -111.59 -67.09 109.89 73.17 1.42 25.41 38.41 9.14 22.88 2.12 26.19 0.00 0.81 0.45 7 E C T 138.63 2.77 15.63 19.20 95.16 60.14 -75.65 -16.23 68.61 1.99 29.40 11.53 12.33 43.77 1.98 28.48 0.01 1.29 0.61 8 N C T 81.26 7.56 14.83 23.35 100.48 53.27 -94.32 1.81 63.39 6.41 30.19 16.68 13.64 33.89 2.01 27.80 0.01 4.97 0.99 9 Y E E 64.77 15.21 12.39 27.74 125.99 84.19 -115.08 143.52 45.74 52.66 1.59 37.97 6.96 1.39 0.36 1.30 0.00 50.40 1.61 10 R E E 99.94 8.52 19.51 28.87 124.97 -167.03 -121.26 139.52 16.38 83.49 0.13 14.61 1.36 0.19 0.03 0.09 0.00 83.28 0.44 11 L E E 65.93 12.73 17.92 30.97 115.99 -126.15 -86.72 133.03 4.82 95.17 0.01 4.48 0.18 0.01 0.00 0.00 0.00 95.25 0.07 12 V E E 19.76 16.00 17.41 34.43 126.98 -172.09 -124.67 141.28 1.22 98.78 0.00 1.08 0.04 0.00 0.00 0.00 0.00 98.87 0.01 13 A E E 28.88 11.73 20.69 33.57 120.41 -144.28 -104.89 133.59 0.33 99.67 0.00 0.29 0.00 0.00 0.00 0.00 0.00 99.70 0.00 14 F E E 33.29 16.36 17.78 34.69 128.30 -172.36 -126.36 143.67 0.15 99.85 0.00 0.13 0.00 0.00 0.00 0.00 0.00 99.86 0.00 15 K E E 82.44 8.44 19.38 28.94 118.01 -146.63 -108.03 128.75 1.18 98.82 0.00 1.03 0.05 0.00 0.00 0.00 0.00 98.87 0.05 16 D E E 25.23 13.07 12.22 27.17 109.26 -136.39 -85.75 117.74 27.03 72.93 0.03 25.01 1.12 0.11 0.01 0.03 0.00 73.31 0.42 17 M C T 109.37 5.42 14.16 21.33 93.78 -157.59 -69.30 -25.99 98.07 0.51 1.43 1.34 9.63 87.03 0.04 1.49 0.00 0.37 0.09 18 S C T 82.69 2.01 14.08 16.23 96.67 50.36 -77.03 -34.33 98.05 0.23 1.73 0.58 7.98 89.48 0.04 1.73 0.00 0.13 0.06 19 N C T 85.10 4.49 12.08 17.82 102.99 24.54 -108.81 -4.18 97.59 0.67 1.74 5.63 17.35 74.13 0.07 2.18 0.00 0.48 0.16 20 D C C 113.25 2.92 13.67 18.23 94.53 -128.33 61.77 27.72 98.08 1.45 0.47 58.87 13.71 25.47 0.06 0.48 0.00 1.16 0.24 21 D C C 62.75 6.69 13.46 22.08 118.19 145.12 -81.24 143.30 72.20 27.72 0.08 66.77 3.54 0.40 0.01 0.08 0.00 28.67 0.53 22 V E E 72.81 10.67 14.86 26.51 124.18 -156.08 -118.21 135.34 2.26 97.74 0.00 2.11 0.09 0.00 0.00 0.00 0.00 97.72 0.08 23 F E E 55.31 13.09 16.09 30.23 126.80 -172.52 -123.77 140.94 0.11 99.89 0.00 0.11 0.00 0.00 0.00 0.00 0.00 99.89 0.00 24 I E E 79.21 9.16 19.18 29.18 117.51 -138.93 -101.80 129.20 0.09 99.91 0.00 0.09 0.00 0.00 0.00 0.00 0.00 99.91 0.00 25 T E E 28.26 16.47 15.52 32.30 129.01 -175.52 -124.26 150.34 0.92 99.08 0.00 0.80 0.02 0.00 0.00 0.00 0.00 99.17 0.01 26 K E E 101.33 8.19 21.82 30.67 123.50 -141.82 -113.84 140.42 4.84 95.15 0.00 3.83 0.79 0.03 0.00 0.00 0.00 95.25 0.10 27 S E E 20.31 18.31 15.03 32.92 130.44 -149.89 -120.75 156.44 19.41 80.54 0.05 17.11 1.83 0.14 0.01 0.04 0.00 80.10 0.76 28 T C C 48.57 9.30 19.21 29.58 117.27 -128.98 -102.03 138.75 58.99 40.50 0.51 45.16 12.19 1.62 0.12 0.48 0.00 37.46 2.98 29 A C S 45.95 11.65 14.44 26.64 106.92 -129.20 -80.36 108.17 84.98 10.57 4.45 21.58 36.87 27.21 0.55 3.81 0.01 8.50 1.47 30 D C C 112.06 2.25 17.54 19.98 100.58 51.34 -88.76 30.67 90.86 5.67 3.48 32.66 29.57 28.87 0.35 3.47 0.00 4.21 0.87 31 T C C 47.64 12.22 9.91 22.68 118.40 111.89 -100.80 136.84 86.47 9.57 3.96 64.56 14.56 6.83 0.60 3.91 0.00 7.95 1.60 32 K C C 156.28 2.34 15.15 18.60 101.98 -157.18 -97.66 12.38 80.83 17.96 1.21 58.90 17.31 4.26 0.19 1.17 0.00 17.08 1.10 33 E C E 99.78 5.08 13.41 20.29 121.86 112.68 -95.75 145.27 56.70 42.68 0.61 41.44 11.41 2.38 0.07 0.64 0.00 43.44 0.62 34 T E E 81.40 7.11 12.35 21.25 121.38 -140.47 -109.05 138.75 14.00 85.94 0.06 12.90 0.71 0.10 0.01 0.03 0.00 86.00 0.25 35 I E E 56.41 9.97 11.22 22.95 126.43 -168.91 -124.15 144.77 1.42 98.57 0.01 1.34 0.06 0.01 0.00 0.00 0.00 98.52 0.05 36 E E E 136.02 2.42 13.52 17.34 115.01 -132.33 -96.37 125.94 1.46 98.52 0.02 1.30 0.07 0.02 0.00 0.01 0.00 98.56 0.04 37 V E E 53.90 10.70 7.15 18.53 118.78 173.92 -128.81 119.48 4.66 95.27 0.07 3.00 0.94 0.40 0.01 0.05 0.00 95.24 0.36 38 D C T 131.24 0.85 11.16 12.10 93.26 -17.58 51.90 42.36 99.58 0.31 0.11 0.36 3.32 95.99 0.00 0.09 0.00 0.22 0.02 39 G C T 68.30 0.38 11.14 10.09 94.88 -49.14 79.10 2.95 99.85 0.08 0.06 0.38 3.97 95.53 0.00 0.06 0.00 0.06 0.00 40 V E E 79.37 4.47 9.52 16.27 123.06 106.11 -109.84 140.50 4.05 95.94 0.01 2.81 0.82 0.06 0.00 0.00 0.00 96.16 0.15 41 E E E 126.23 3.73 12.82 18.39 114.49 -130.35 -88.93 127.80 1.05 98.95 0.00 0.86 0.05 0.00 0.00 0.00 0.00 99.07 0.02 42 Y E E 64.06 12.41 11.54 25.13 126.55 -176.67 -124.61 144.60 2.21 97.79 0.00 1.96 0.07 0.00 0.00 0.00 0.00 97.94 0.03 43 P E E 54.17 7.48 17.63 26.45 114.66 -107.21 -68.45 146.40 5.20 94.79 0.01 4.70 0.21 0.02 0.00 0.00 0.00 94.98 0.09 44 V E E 46.78 13.58 15.27 29.71 118.02 -139.79 -103.91 131.33 14.30 85.67 0.04 11.81 2.02 0.13 0.01 0.03 0.00 85.76 0.25 45 V E E 35.03 14.12 15.76 31.08 119.10 -156.31 -109.34 129.47 4.62 95.36 0.02 4.30 0.26 0.03 0.01 0.01 0.00 95.13 0.27 46 K E E 115.53 6.74 20.08 27.95 115.92 -149.57 -98.73 126.83 4.83 95.15 0.02 4.70 0.17 0.02 0.01 0.01 0.00 94.67 0.42 47 M E E 41.13 17.72 12.40 29.90 123.25 -170.66 -114.14 140.15 23.02 76.82 0.16 22.48 0.54 0.09 0.07 0.06 0.00 75.82 0.93 48 E C E 112.79 4.49 20.56 25.48 110.65 -137.28 -86.71 119.86 57.74 41.83 0.43 34.26 22.81 1.10 0.13 0.26 0.00 40.62 0.82 49 I C C 46.88 16.04 13.15 29.11 120.65 -126.24 -109.51 134.81 69.81 29.69 0.50 47.54 22.17 0.86 0.22 0.35 0.00 23.72 5.15 50 S C C 38.53 7.57 18.41 26.98 127.85 -166.42 -115.52 162.50 86.84 12.91 0.25 84.57 2.33 0.25 0.11 0.12 0.00 8.68 3.93 51 R C T 130.42 9.13 14.23 24.28 91.51 -105.86 -61.66 -29.17 80.86 0.37 18.77 1.63 5.79 73.29 1.59 17.26 0.00 0.20 0.23 52 T C T 96.18 3.13 17.97 21.50 92.41 63.13 -73.22 -19.55 83.33 0.15 16.53 0.72 3.84 79.62 0.99 14.66 0.00 0.08 0.08 53 S C T 36.00 11.61 14.10 26.73 98.86 48.47 -97.41 -4.24 78.02 1.28 20.70 6.11 11.83 58.98 1.94 19.63 0.01 0.66 0.84 54 H C C 42.87 14.33 12.20 27.25 116.37 99.83 -87.85 133.65 97.16 1.26 1.58 73.64 22.19 0.93 1.17 0.39 0.00 0.33 1.34 55 P H G 67.56 6.37 15.92 23.95 92.75 -135.85 -63.02 -28.27 41.85 0.26 57.90 2.91 3.40 33.40 21.62 38.31 0.02 0.13 0.20 56 F H G 100.04 7.59 14.29 23.09 93.42 59.21 -70.49 -26.13 38.00 0.47 61.53 2.52 3.33 29.82 23.81 39.86 0.07 0.27 0.32 57 Y H G 104.67 9.04 12.14 22.14 96.65 57.53 -78.27 -20.64 33.49 2.00 64.51 6.26 6.06 20.28 24.12 41.01 0.22 1.15 0.88 58 T C T 80.10 4.19 12.83 18.26 98.91 50.77 -93.95 -4.34 56.81 3.67 39.52 10.60 13.35 32.46 20.87 18.03 0.50 1.89 2.30 59 G C T 54.02 3.20 11.85 16.59 98.56 -102.42 78.04 3.52 88.12 1.46 10.43 17.86 26.46 44.52 4.43 5.19 0.01 0.70 0.83 60 K C C 154.76 1.42 13.03 14.69 100.31 92.83 -89.44 -9.03 88.20 2.61 9.18 43.72 27.30 17.28 4.10 5.02 0.00 1.28 1.30 61 S C C 56.40 8.02 9.21 18.47 117.59 85.54 -100.70 140.49 83.70 5.16 11.13 57.36 17.98 8.16 5.63 5.78 0.00 3.20 1.89 62 K C C 149.64 2.84 12.71 16.76 104.67 -155.42 -91.49 32.28 77.10 10.70 12.19 57.31 13.53 5.73 7.33 5.38 0.01 7.75 2.97 63 L C C 101.08 6.14 11.44 18.96 108.62 95.94 -85.39 96.08 67.23 17.97 14.80 51.66 10.11 4.70 10.63 4.81 0.02 12.83 5.24 64 I C C 91.69 7.79 11.15 20.05 112.47 94.61 -95.32 123.06 67.37 15.02 17.61 49.43 11.54 5.76 13.98 4.31 0.03 11.14 3.82 65 D C C 89.30 5.57 12.32 19.30 108.31 -136.11 -89.96 105.58 77.81 7.25 14.93 58.26 11.84 6.83 12.03 3.83 0.00 5.33 1.87 66 T C C 80.20 6.29 11.96 19.56 100.44 151.27 -89.68 -3.84 69.47 3.19 27.34 38.47 18.89 11.85 24.11 3.81 0.02 1.73 1.13 67 A C H 68.03 4.05 13.01 18.17 97.54 84.45 -71.46 -25.69 53.07 0.93 46.00 11.55 15.84 25.63 42.41 3.60 0.08 0.47 0.42 68 G H H 40.16 3.90 14.73 19.55 99.52 -20.39 31.11 -32.08 48.67 1.07 50.25 14.95 13.60 20.43 46.90 3.08 0.07 0.49 0.48 69 R H H 110.25 6.60 14.98 22.42 93.79 65.05 -67.85 -39.05 14.53 0.76 84.71 8.34 2.85 4.39 81.97 1.78 0.02 0.44 0.22 70 I H H 57.26 10.22 13.59 24.70 92.58 51.45 -65.27 -41.88 4.63 0.35 95.02 2.44 0.78 1.79 93.66 1.01 0.01 0.25 0.05 71 D H H 82.98 2.37 17.63 19.74 92.07 51.06 -64.59 -40.60 2.92 0.29 96.79 1.58 0.42 1.19 95.62 0.90 0.01 0.25 0.03 72 K H H 112.56 2.44 17.76 19.94 91.97 50.13 -65.18 -40.67 2.52 0.28 97.20 1.19 0.35 1.14 96.22 0.82 0.01 0.25 0.03 73 F H H 58.90 10.22 14.23 25.63 92.28 50.13 -64.94 -41.77 2.24 0.25 97.51 1.02 0.29 1.03 96.73 0.67 0.01 0.23 0.02 74 K H H 104.82 5.56 16.36 22.95 91.84 51.71 -64.05 -41.16 2.09 0.20 97.71 0.96 0.25 0.93 97.11 0.54 0.00 0.18 0.02 75 T H H 79.61 1.67 17.71 18.18 92.15 49.98 -64.94 -41.13 3.31 0.19 96.50 1.17 0.38 1.75 95.71 0.78 0.01 0.17 0.02 76 K H H 100.75 3.90 16.51 21.07 92.37 49.69 -65.67 -40.95 5.36 0.20 94.44 1.42 0.57 3.28 93.45 1.07 0.01 0.17 0.03 77 Y H H 83.99 8.28 13.32 22.83 92.74 49.28 -66.49 -39.51 9.05 0.30 90.65 2.77 1.24 5.17 89.07 1.44 0.02 0.22 0.07 78 A H H 56.15 3.07 13.94 18.11 92.23 53.94 -64.05 -39.37 15.63 0.34 84.03 5.20 2.01 8.62 80.59 3.22 0.02 0.22 0.11 79 K H H 134.30 1.53 14.19 15.49 92.99 52.10 -67.33 -35.83 24.29 0.29 75.42 5.76 2.68 15.55 71.66 4.04 0.03 0.17 0.11 80 H H H 106.65 4.60 10.47 16.58 95.72 53.22 -74.63 -27.43 30.62 0.64 68.74 10.47 5.31 15.70 63.85 4.04 0.04 0.32 0.28 81 A H H 71.88 4.14 9.29 15.02 99.31 66.87 -79.16 -10.84 48.87 2.02 49.11 23.60 9.35 17.06 45.06 3.10 0.04 0.94 0.86 82 K C C 147.88 2.19 9.14 12.86 106.54 77.22 -84.36 93.70 74.65 1.25 24.10 55.05 1.46 16.56 23.91 1.80 0.00 0.59 0.64 83 K C C 152.95 2.30 11.15 14.96 107.39 -126.06 -82.19 108.58 99.92 0.03 0.05 99.81 0.06 0.08 0.03 0.00 0.00 0.01 0.00