# 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 129.38 3.37 9.96 14.95 112.48 -139.77 -89.41 137.08 99.89 0.09 0.02 99.78 0.10 0.05 0.01 0.00 0.00 0.04 0.02 1 S C C 88.15 1.95 8.08 11.68 111.85 -133.49 -85.70 132.96 93.52 2.30 4.18 81.94 2.18 9.91 1.18 2.34 0.00 1.30 1.14 2 A C C 88.64 1.87 7.33 10.83 109.66 -139.91 -87.36 114.13 93.27 2.75 3.97 54.70 22.62 15.81 0.80 3.34 0.00 1.45 1.28 3 T C C 107.03 1.78 8.28 11.50 110.71 -147.66 -89.89 116.99 92.50 3.15 4.35 63.35 23.26 5.72 1.37 2.90 0.00 1.44 1.96 4 T C C 87.65 3.89 7.98 13.77 116.93 -135.18 -95.26 135.11 96.21 1.64 2.15 68.73 25.86 1.72 1.31 0.75 0.00 0.64 0.98 5 P C C 78.07 4.19 9.31 15.38 111.76 -111.46 -69.31 142.40 90.29 0.96 8.75 81.04 5.10 4.57 4.73 3.51 0.00 0.44 0.61 6 R H G 160.75 2.47 10.77 14.55 96.86 -131.27 -68.99 -28.35 47.30 1.36 51.34 27.43 8.21 12.09 19.23 31.66 0.01 0.67 0.70 7 F H G 134.27 3.36 9.86 14.68 94.67 62.72 -71.10 -24.80 33.08 0.78 66.13 9.45 6.29 17.60 20.09 45.79 0.02 0.42 0.34 8 W H G 159.37 3.72 10.01 15.27 96.82 51.82 -85.35 -9.15 31.30 0.66 68.04 7.60 5.30 17.97 21.12 47.32 0.03 0.35 0.30 9 S C G 73.23 3.16 11.04 15.58 99.05 66.23 -85.91 -11.26 50.02 1.15 48.83 17.42 13.36 20.40 16.22 31.25 0.05 0.51 0.80 10 T C C 64.58 4.05 10.13 16.19 115.54 66.38 -109.26 124.17 96.40 0.78 2.82 57.96 37.38 0.84 2.63 0.34 0.00 0.16 0.70 11 P H H 91.53 2.80 11.09 15.39 93.48 -140.40 -61.22 -35.99 7.42 0.04 92.54 3.03 1.26 3.18 91.67 0.81 0.00 0.02 0.02 12 L H H 109.26 1.76 12.60 14.59 92.38 53.03 -64.55 -39.06 2.81 0.01 97.18 0.61 0.32 1.70 96.61 0.74 0.01 0.00 0.00 13 K H H 102.11 3.30 13.07 17.54 92.15 50.84 -65.59 -39.68 1.27 0.01 98.72 0.39 0.13 0.68 97.97 0.82 0.00 0.00 0.00 14 Y H H 111.23 3.92 12.92 18.36 92.28 51.59 -64.89 -40.92 0.52 0.00 99.48 0.17 0.05 0.24 99.27 0.25 0.00 0.00 0.00 15 C H H 71.15 2.61 14.54 17.70 91.89 50.20 -64.89 -41.36 0.28 0.00 99.72 0.07 0.03 0.14 99.68 0.08 0.00 0.00 0.00 16 R H H 130.56 2.39 15.30 17.94 92.13 50.58 -64.46 -41.42 0.27 0.00 99.73 0.05 0.02 0.16 99.70 0.07 0.00 0.00 0.00 17 W H H 124.37 3.44 15.07 19.48 92.44 49.39 -65.37 -41.00 0.33 0.00 99.67 0.05 0.02 0.22 99.64 0.07 0.00 0.00 0.00 18 A H H 48.07 4.14 14.06 19.77 92.10 51.02 -65.02 -39.65 0.63 0.00 99.37 0.07 0.04 0.44 99.30 0.15 0.00 0.00 0.00 19 A H H 56.90 3.70 13.76 18.66 92.53 53.06 -66.41 -36.45 3.03 0.00 96.97 0.20 0.17 2.55 96.39 0.67 0.00 0.00 0.00 20 R H H 144.93 2.69 14.81 17.98 95.13 48.34 -74.68 -30.20 8.71 0.01 91.28 0.28 0.47 8.12 90.22 0.88 0.01 0.00 0.00 21 E H H 110.61 3.66 14.62 18.98 97.00 48.36 -80.21 -31.11 16.17 0.03 83.80 0.88 1.60 13.49 83.21 0.78 0.02 0.01 0.02 22 R H H 129.28 4.26 14.76 19.79 101.45 39.77 -85.06 4.61 36.36 0.15 63.49 21.72 7.11 5.72 64.30 1.01 0.00 0.05 0.08 23 P H H 67.08 4.77 13.53 19.92 93.45 85.52 -63.74 -38.65 6.90 0.03 93.07 2.84 0.72 2.90 92.51 1.01 0.00 0.01 0.01 24 A H H 55.35 4.27 14.84 20.27 92.57 52.39 -64.99 -40.19 1.12 0.01 98.87 0.24 0.10 0.65 98.15 0.86 0.00 0.00 0.00 25 L H H 91.75 3.11 15.96 19.41 92.40 50.31 -65.69 -41.33 0.50 0.00 99.50 0.08 0.04 0.32 98.90 0.65 0.00 0.00 0.00 26 F H H 108.04 3.33 15.87 19.81 92.11 49.48 -64.86 -41.84 0.33 0.00 99.66 0.04 0.02 0.23 99.43 0.28 0.00 0.00 0.00 27 F H H 104.70 4.33 15.61 20.90 92.02 49.52 -64.90 -41.19 0.38 0.00 99.62 0.02 0.02 0.30 99.35 0.31 0.00 0.00 0.00 28 S H H 54.04 4.29 15.29 20.58 92.02 51.06 -64.85 -40.82 1.44 0.00 98.56 0.04 0.04 1.39 98.14 0.39 0.00 0.00 0.00 29 V H H 84.54 2.62 16.56 19.14 92.47 48.81 -65.48 -41.54 3.09 0.00 96.91 0.05 0.10 2.99 96.59 0.26 0.00 0.00 0.00 30 V H H 75.62 3.52 15.80 20.00 92.09 48.57 -65.13 -42.01 1.22 0.00 98.77 0.11 0.09 0.90 98.49 0.40 0.00 0.00 0.00 31 I H H 84.31 4.65 14.82 20.59 91.91 49.17 -64.70 -40.84 0.76 0.00 99.24 0.06 0.04 0.56 97.74 1.59 0.00 0.00 0.00 32 G H H 39.93 3.57 14.46 19.02 91.79 52.70 -65.41 -38.34 3.11 0.00 96.89 0.12 0.12 2.79 93.89 3.08 0.00 0.00 0.00 33 A H H 73.77 2.15 15.11 17.27 93.51 51.39 -72.92 -29.65 10.46 0.01 89.53 0.31 0.44 9.83 86.08 3.32 0.01 0.00 0.01 34 L H H 90.62 4.20 13.12 18.51 97.49 47.24 -85.79 -17.10 24.34 0.21 75.45 2.65 3.64 18.60 72.36 2.43 0.09 0.07 0.16 35 G H H 31.80 5.76 13.21 20.51 109.94 96.83 18.49 -134.25 49.53 0.54 49.93 35.54 7.59 7.54 41.55 7.25 0.00 0.23 0.29 36 P H H 93.14 2.46 13.57 16.53 93.94 -5.07 -65.82 -32.28 22.03 0.31 77.66 4.61 2.84 13.82 60.53 17.83 0.05 0.19 0.12 37 V H H 96.19 2.25 14.23 16.69 93.67 52.75 -68.38 -35.37 12.12 0.38 87.50 2.41 1.48 7.65 69.83 18.19 0.07 0.28 0.10 38 T H H 64.07 5.85 12.05 19.52 93.91 52.50 -68.79 -35.59 6.83 0.21 92.96 2.04 0.94 3.60 76.66 16.53 0.02 0.15 0.05 39 L H H 95.79 4.44 12.84 18.76 92.88 54.29 -66.18 -36.24 6.61 0.13 93.26 1.04 0.68 4.56 77.52 16.03 0.04 0.09 0.03 40 A H H 77.50 1.75 14.93 16.50 93.89 48.83 -72.55 -31.98 15.68 0.07 84.25 0.62 0.84 13.70 70.57 14.13 0.06 0.04 0.04 41 T H H 74.70 3.52 14.62 19.02 98.19 41.03 -85.09 -28.45 24.99 0.07 74.93 0.78 1.44 22.87 65.37 9.37 0.08 0.03 0.06 42 V H H 57.79 7.31 12.81 21.88 93.47 62.67 -64.94 -42.62 11.94 0.08 87.98 5.02 4.24 2.35 87.66 0.67 0.00 0.02 0.03 43 P H H 56.44 5.46 14.02 21.28 92.49 53.52 -62.93 -41.08 2.64 0.01 97.35 1.09 0.23 1.04 96.91 0.72 0.00 0.00 0.00 44 P H H 71.17 2.52 15.87 18.61 91.89 50.26 -64.17 -40.05 1.29 0.00 98.70 0.36 0.10 0.71 97.98 0.84 0.00 0.00 0.00 45 L H H 84.19 3.05 15.22 18.79 92.06 49.46 -64.92 -41.23 0.40 0.00 99.60 0.07 0.03 0.25 99.04 0.61 0.00 0.00 0.00 46 R H H 87.05 6.47 11.94 20.24 92.17 50.32 -65.23 -40.44 0.42 0.00 99.58 0.06 0.03 0.28 98.94 0.69 0.00 0.00 0.00 47 R H H 136.09 3.67 12.57 17.53 92.08 51.89 -64.53 -39.51 0.78 0.00 99.22 0.04 0.03 0.66 98.03 1.23 0.00 0.00 0.00 48 L H H 126.71 1.28 12.71 13.98 91.26 52.44 -66.46 -31.63 4.87 0.00 95.12 0.07 0.10 5.13 93.45 1.24 0.00 0.00 0.00 49 I C T 116.17 2.24 10.98 14.04 94.74 49.67 -90.68 -1.47 72.50 0.03 27.48 0.22 0.79 72.34 25.36 1.26 0.00 0.01 0.03 50 G C T 55.11 1.84 11.76 14.32 97.67 -106.45 84.77 10.97 99.67 0.01 0.32 0.87 1.06 97.89 0.14 0.04 0.00 0.00 0.00 51 D C C 92.47 3.72 8.90 14.48 109.44 129.69 -88.94 104.49 98.08 1.13 0.79 83.57 12.66 1.48 0.30 0.42 0.00 0.35 1.21 52 V C C 100.13 3.79 9.82 15.33 117.87 93.66 -104.06 135.80 96.07 1.49 2.45 54.56 33.28 8.13 0.59 1.81 0.00 0.60 1.03 53 D C C 116.83 1.81 11.86 14.63 109.49 -98.67 -83.55 119.85 97.11 0.84 2.05 76.92 13.37 6.59 0.46 1.68 0.00 0.38 0.60 54 A C C 64.89 7.08 7.68 16.17 115.86 -133.23 -83.05 143.77 98.10 0.97 0.93 87.24 9.54 1.11 0.32 0.54 0.00 0.35 0.90 55 A C C 74.47 2.68 11.14 15.07 116.28 -108.86 -75.40 149.82 99.38 0.46 0.15 91.71 7.36 0.30 0.05 0.08 0.00 0.17 0.32 56 P C C 115.45 1.55 11.59 14.09 113.46 -99.93 -67.56 144.20 98.73 1.10 0.16 94.50 3.88 0.23 0.07 0.06 0.00 0.30 0.96 57 I C C 103.64 6.81 6.71 14.93 114.95 -108.80 -80.80 137.58 99.38 0.50 0.13 93.91 5.24 0.19 0.04 0.05 0.00 0.15 0.41 58 P C C 85.70 3.45 9.01 14.32 112.29 -105.80 -66.03 145.47 98.33 0.61 1.07 92.10 3.53 2.60 0.18 0.91 0.00 0.24 0.44 59 L C S 148.57 0.82 8.96 10.27 97.40 -146.39 -81.29 -17.15 97.05 1.56 1.39 23.76 52.81 20.22 0.16 1.43 0.00 0.75 0.87 60 T C S 111.36 0.92 9.67 10.88 116.39 49.63 -115.10 131.06 87.97 9.85 2.18 30.07 36.84 21.42 0.31 2.06 0.01 4.43 4.88 61 Y C C 151.49 4.08 6.45 12.43 119.14 -155.72 -107.19 134.94 93.26 6.47 0.27 54.94 37.86 1.13 0.07 0.20 0.00 3.51 2.28 62 P C C 113.94 1.27 9.42 11.50 112.17 -105.34 -72.19 141.13 96.73 3.11 0.16 74.61 20.66 1.53 0.04 0.15 0.00 1.64 1.37 63 I C C 127.76 2.68 6.82 11.63 118.16 -127.14 -98.99 134.19 96.36 3.56 0.08 69.81 26.44 0.34 0.03 0.05 0.00 1.17 2.16 64 P C C 91.91 2.98 7.75 12.78 115.37 -106.25 -66.46 149.23 99.16 0.70 0.14 89.84 8.30 1.02 0.04 0.09 0.00 0.27 0.44 65 P C S 130.88 0.55 9.30 9.38 99.81 -125.81 -81.47 4.15 99.17 0.55 0.28 36.07 60.37 2.78 0.07 0.18 0.00 0.21 0.33 66 G C S 48.20 1.56 9.81 12.28 130.91 64.20 -157.30 176.43 97.97 1.58 0.45 23.10 73.77 1.38 0.13 0.21 0.00 0.65 0.76 67 P C C 115.29 1.17 9.91 11.81 114.34 -55.60 -68.19 145.59 94.88 2.55 2.57 84.38 7.39 3.00 0.83 1.58 0.00 1.28 1.54 68 R C C 153.94 4.57 6.28 12.79 114.85 -116.91 -83.91 137.12 89.89 5.40 4.71 79.64 6.87 2.90 1.97 2.45 0.00 2.34 3.83 69 K C C 157.98 1.40 9.71 12.18 114.54 -132.31 -88.24 137.84 89.65 4.26 6.09 72.78 13.13 3.63 2.53 3.33 0.00 2.33 2.26 70 Q C C 145.04 1.56 8.96 12.14 113.62 -113.78 -79.37 133.95 90.47 3.68 5.85 76.19 10.84 3.42 2.42 3.16 0.00 1.95 2.02 71 L C C 106.23 4.55 6.18 12.57 112.77 -134.33 -87.17 130.01 91.58 4.00 4.42 81.02 6.78 3.55 1.80 2.39 0.00 1.95 2.51 72 K C C 170.22 0.81 9.79 10.92 113.94 -150.02 -96.72 131.46 90.51 3.46 6.03 42.58 22.72 25.72 1.96 3.59 0.00 1.57 1.86 73 G C T 58.35 1.37 10.47 12.31 107.73 15.03 87.04 -80.91 90.94 2.18 6.87 26.87 32.19 32.39 1.99 4.37 0.00 1.02 1.16 74 Y C C 150.07 3.80 7.98 13.49 111.09 56.14 -93.13 112.26 79.91 4.06 16.03 45.54 19.10 15.35 5.95 9.52 0.01 1.73 2.80 75 D C C 100.56 3.00 9.20 13.89 109.86 88.79 -95.86 105.45 75.78 2.95 21.28 40.87 16.28 19.26 8.39 12.08 0.01 1.40 1.72 76 D C C 98.47 3.66 8.50 13.91 104.61 68.90 -88.92 33.17 71.64 2.09 26.27 39.06 15.95 17.24 11.36 14.13 0.01 0.96 1.29 77 D C C 101.75 2.93 8.36 12.97 106.80 105.74 -87.54 80.52 69.80 1.80 28.40 43.54 13.53 12.78 14.14 14.11 0.01 0.85 1.04 78 T C C 100.38 2.27 7.73 11.70 108.64 148.67 -88.25 100.04 70.55 1.92 27.53 43.98 12.52 14.05 12.99 14.46 0.01 0.94 1.05 79 E C C 143.74 1.93 7.37 10.92 109.34 -159.45 -89.22 113.16 75.32 2.12 22.56 44.67 15.20 16.00 9.80 12.12 0.01 1.03 1.17 80 D C C 115.42 1.79 7.62 11.00 109.38 -145.10 -89.88 108.40 87.03 1.27 11.70 72.41 2.62 13.49 5.32 4.73 0.00 0.68 0.74 81 N C C 121.47 2.40 9.51 13.53 105.68 -149.25 -88.32 69.18 99.89 0.04 0.06 99.62 0.16 0.16 0.03 0.01 0.00 0.02 0.01