# 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 R C C 146.92 4.65 14.08 20.46 116.81 -125.38 -88.33 137.63 99.86 0.12 0.03 99.53 0.31 0.06 0.01 0.00 0.00 0.05 0.03 1 P C C 76.85 7.57 10.32 19.39 112.15 -108.43 -67.59 148.65 96.29 0.80 2.91 87.60 1.64 7.51 1.31 1.05 0.00 0.37 0.53 2 S C C 82.48 2.54 12.34 16.09 113.38 -161.39 -103.89 131.22 92.41 2.82 4.77 60.10 18.66 13.34 2.25 2.26 0.00 0.97 2.42 3 G C S 40.72 4.59 12.99 18.74 117.01 -17.37 79.79 -166.92 69.09 2.17 28.74 20.48 38.45 10.99 23.24 4.45 0.07 0.64 1.67 4 N H H 93.85 5.95 12.28 19.41 95.30 -38.67 -69.24 -33.56 24.17 0.66 75.18 7.32 6.13 11.88 59.41 14.44 0.16 0.32 0.34 5 E H H 108.70 3.36 14.32 18.53 92.93 54.55 -67.02 -36.77 15.51 0.34 84.15 3.33 2.30 9.29 66.83 17.80 0.12 0.21 0.14 6 G H H 29.50 4.17 13.96 19.76 92.12 53.84 -66.14 -36.84 11.42 0.32 88.27 2.76 1.72 6.41 69.81 18.91 0.07 0.20 0.10 7 A H H 37.91 7.45 11.49 20.95 93.28 56.66 -67.24 -36.89 13.56 0.51 85.93 3.84 2.41 7.43 68.64 17.07 0.11 0.32 0.18 8 I H H 94.60 5.07 13.13 19.27 95.90 53.60 -73.76 -30.28 27.48 1.64 70.87 7.69 5.22 15.63 55.10 14.30 0.38 0.92 0.77 9 R C H 164.32 1.75 14.23 15.88 95.72 55.77 -75.02 -27.74 50.13 1.64 48.23 8.63 12.79 29.86 38.72 7.90 0.34 0.70 1.06 10 D C C 81.46 3.85 12.33 17.43 108.93 45.60 -109.61 87.89 85.77 1.64 12.58 51.47 23.50 10.23 10.69 2.25 0.01 0.54 1.32 11 K H H 128.67 4.91 11.69 18.43 95.51 -165.05 -61.99 -28.64 36.03 0.39 63.58 5.05 6.21 24.48 53.37 10.27 0.17 0.19 0.26 12 T H H 92.24 1.93 15.40 17.20 93.82 56.40 -68.05 -37.57 29.77 0.28 69.95 3.07 3.77 22.66 60.71 9.26 0.20 0.14 0.18 13 A H H 47.06 3.90 14.25 19.47 93.22 52.16 -66.63 -39.40 20.46 0.39 79.15 3.58 3.42 13.78 68.21 10.37 0.24 0.20 0.21 14 G H H 21.65 7.25 12.67 21.98 94.19 51.34 -64.30 -40.39 21.18 0.57 78.24 7.88 3.88 10.84 69.88 6.84 0.09 0.31 0.26 15 R H H 118.16 4.63 14.31 20.05 92.94 52.04 -66.18 -40.44 15.13 0.57 84.30 6.89 3.10 6.82 76.97 5.60 0.08 0.31 0.23 16 R H H 153.67 1.42 16.48 16.97 92.91 50.01 -66.34 -39.52 11.40 0.41 88.19 3.36 2.13 6.86 80.61 6.48 0.15 0.25 0.15 17 N H H 92.39 2.86 15.12 18.30 93.86 47.38 -70.91 -34.31 13.83 0.35 85.82 3.58 2.26 8.82 78.47 6.38 0.13 0.21 0.14 18 N H H 60.20 9.09 10.46 20.84 95.99 48.90 -84.75 -16.69 22.87 0.62 76.51 7.48 3.97 12.98 67.48 7.32 0.14 0.32 0.32 19 R H H 145.55 4.19 12.39 17.97 95.29 70.27 -71.61 -19.49 42.26 0.73 57.01 7.63 5.82 29.16 49.51 6.84 0.21 0.35 0.49 20 S C T 91.80 1.12 13.40 13.77 97.69 53.52 -89.53 -0.60 62.96 0.65 36.39 11.41 9.44 42.06 30.16 6.12 0.05 0.28 0.48 21 K C C 109.01 5.41 8.48 15.78 117.63 104.10 -89.72 142.04 89.20 1.17 9.63 43.02 41.99 3.70 9.01 1.07 0.00 0.33 0.88 22 D C C 96.84 2.13 12.02 14.89 114.81 -119.48 -77.92 144.40 88.65 1.62 9.73 82.83 3.20 2.20 8.84 1.03 0.00 0.54 1.35 23 V H H 96.04 5.06 8.64 15.41 96.37 -128.06 -68.57 -25.94 46.52 1.03 52.46 25.79 8.35 13.90 38.49 12.36 0.02 0.49 0.60 24 T H H 99.80 1.63 10.95 13.21 95.58 62.68 -72.07 -23.54 39.64 1.02 59.34 17.89 7.70 15.20 44.40 13.72 0.05 0.50 0.53 25 D H H 100.54 2.12 10.43 13.56 97.61 59.79 -74.91 -22.77 33.83 1.12 65.04 18.22 7.46 9.21 49.33 14.72 0.03 0.57 0.47 26 S H H 69.53 3.86 8.70 14.21 99.61 65.78 -80.14 -11.31 41.99 1.08 56.93 25.97 7.86 9.58 46.89 8.65 0.02 0.50 0.53 27 A C H 77.37 2.78 8.93 13.22 100.53 75.29 -80.09 -7.57 52.65 1.21 46.14 33.78 9.73 10.17 38.73 6.37 0.01 0.53 0.68 28 T C C 103.19 1.98 8.53 11.87 106.67 82.75 -90.38 74.70 64.95 1.34 33.71 42.97 12.26 9.99 28.66 4.71 0.01 0.57 0.83 29 T C C 101.72 2.22 7.94 11.82 113.60 123.78 -95.70 129.69 75.79 1.35 22.86 54.23 12.36 8.72 19.89 3.35 0.00 0.59 0.87 30 K C C 157.96 1.52 8.06 11.00 113.22 -147.15 -90.69 129.98 81.90 1.43 16.66 61.77 11.99 7.63 14.10 2.89 0.00 0.65 0.97 31 K C C 153.03 1.99 7.29 11.04 113.63 -135.76 -89.93 131.27 83.52 1.59 14.90 64.65 9.66 8.74 11.90 3.22 0.00 0.75 1.09 32 S C C 87.34 1.91 7.34 10.90 113.20 -149.19 -95.34 131.56 84.00 1.54 14.46 59.73 12.27 11.64 10.29 4.29 0.00 0.74 1.03 33 N C C 123.31 1.78 7.27 10.56 111.31 -160.67 -95.23 116.50 82.46 1.48 16.06 50.00 17.78 14.73 9.63 6.24 0.00 0.69 0.93 34 T C C 107.88 1.66 7.50 10.61 112.36 -161.62 -92.42 119.71 81.72 1.64 16.64 51.31 16.78 13.62 9.72 6.77 0.00 0.80 1.00 35 R C C 169.54 2.07 7.26 11.02 112.43 -144.93 -91.31 126.72 82.44 2.20 15.36 57.63 15.56 9.12 9.51 5.69 0.00 1.01 1.47 36 R C C 167.25 2.09 8.17 11.89 111.82 -144.51 -88.59 131.51 83.46 2.17 14.37 64.14 11.86 7.24 9.22 5.07 0.00 1.01 1.46 37 A C C 83.57 2.36 8.08 12.06 108.19 -132.08 -80.62 120.41 79.71 1.98 18.31 55.04 12.79 11.74 10.26 7.98 0.00 0.98 1.20 38 T C C 101.74 2.48 8.53 12.50 109.89 -121.79 -94.34 107.19 80.30 2.32 17.38 53.02 13.73 13.62 9.00 8.12 0.00 1.16 1.34 39 D C C 99.42 3.30 8.08 13.16 109.59 90.59 -91.80 107.35 81.41 3.07 15.52 58.99 12.25 10.13 8.43 6.89 0.00 1.59 1.71 40 R C C 168.76 2.32 8.44 12.29 106.10 -145.77 -90.17 54.62 79.26 4.23 16.51 54.46 14.41 10.14 10.38 6.09 0.01 2.06 2.45 41 H C C 135.93 2.67 8.33 12.64 113.46 119.76 -92.22 132.55 78.28 4.06 17.67 51.00 16.68 10.42 10.37 7.30 0.01 2.01 2.21 42 S C C 78.76 2.90 8.66 13.15 111.09 -126.27 -85.99 130.26 79.27 3.16 17.58 54.86 11.27 12.91 9.05 8.56 0.00 1.71 1.64 43 R C C 176.64 2.16 8.45 12.19 102.65 -165.21 -87.35 9.75 79.20 2.91 17.89 42.38 18.82 18.55 9.10 8.15 0.01 1.34 1.66 44 T C C 104.80 1.84 9.11 12.10 106.18 97.80 -87.93 61.56 83.44 2.55 14.02 34.22 26.61 23.46 6.98 6.14 0.01 1.10 1.48 45 G C C 55.04 2.36 9.96 13.49 107.51 -89.21 70.70 19.24 88.11 2.37 9.53 40.46 30.79 17.50 4.41 4.49 0.00 1.07 1.27 46 K C C 136.05 3.27 9.11 14.04 110.72 104.70 -89.71 123.17 82.74 4.54 12.71 55.93 18.88 7.55 8.96 3.95 0.01 2.10 2.61 47 T C C 93.42 3.32 10.44 15.32 113.20 -141.61 -93.51 132.48 78.48 4.56 16.96 57.81 11.80 8.08 13.60 4.08 0.01 2.35 2.28 48 D C C 94.11 4.60 10.02 16.18 110.33 -138.76 -87.25 112.08 71.64 2.81 25.55 47.35 14.85 9.18 21.37 4.58 0.01 1.34 1.31 49 T C C 77.07 4.58 10.24 16.39 107.19 62.73 -85.97 93.76 57.73 2.02 40.25 39.35 11.63 7.22 35.65 4.33 0.01 0.94 0.87 50 K H H 134.75 2.86 11.61 15.64 97.03 58.15 -69.30 -30.05 37.07 1.38 61.56 20.73 8.72 9.87 53.36 6.04 0.04 0.73 0.51 51 K H H 123.71 2.89 11.54 15.48 95.94 57.81 -69.76 -34.43 31.77 1.52 66.71 18.64 6.54 8.80 58.01 6.57 0.04 0.90 0.50 52 K H H 111.37 4.00 11.49 16.85 95.29 54.35 -69.63 -35.84 25.75 2.48 71.78 16.68 5.00 6.51 61.80 7.63 0.05 1.63 0.70 53 V H H 81.66 5.14 10.72 17.31 94.72 53.06 -68.36 -34.98 24.41 2.52 73.08 12.18 4.92 9.36 60.78 10.15 0.13 1.73 0.75 54 N H H 113.12 2.38 12.40 15.51 96.43 53.57 -79.90 -10.30 33.03 1.90 65.07 12.04 6.37 16.26 53.78 9.47 0.17 1.14 0.76 55 Q C H 117.45 3.03 11.11 15.39 105.08 72.31 -90.59 30.60 59.10 1.71 39.20 15.06 14.99 29.80 30.32 7.84 0.21 0.73 1.04 56 G C T 44.22 3.84 11.17 16.35 113.55 10.08 27.25 -53.41 75.30 1.73 22.97 21.97 18.96 35.00 12.37 9.74 0.05 0.74 1.17 57 W C T 176.64 3.21 10.81 15.23 102.38 -38.99 -78.65 27.75 76.64 2.07 21.28 18.03 15.07 43.80 8.76 11.91 0.04 1.00 1.39 58 G C T 44.89 4.03 11.52 16.77 103.99 40.17 38.51 -18.66 80.20 2.18 17.62 24.78 18.89 37.56 6.73 9.71 0.02 0.99 1.31 59 D C C 95.43 3.49 11.32 16.04 101.71 75.08 -82.12 1.19 78.61 2.19 19.20 47.04 19.83 11.90 11.63 7.21 0.01 0.88 1.49 60 D C C 91.77 3.47 11.00 15.78 104.10 78.61 -84.40 28.42 70.27 1.60 28.13 40.16 17.46 12.95 22.35 5.50 0.01 0.67 0.90 61 K C H 138.07 2.89 11.73 15.80 97.09 61.80 -71.75 -26.07 50.27 1.02 48.71 28.96 10.95 11.45 42.95 4.77 0.01 0.45 0.46 62 K H H 132.13 2.06 12.85 15.32 96.66 60.64 -70.07 -35.99 35.92 0.82 63.26 23.66 5.89 7.61 58.20 3.94 0.01 0.39 0.31 63 E H H 106.29 3.08 13.14 17.07 95.04 54.47 -67.61 -39.88 19.15 0.55 80.31 13.65 2.71 4.12 76.21 2.84 0.01 0.30 0.15 64 L H H 83.61 3.68 13.47 18.11 93.47 51.57 -65.99 -40.29 10.03 0.29 89.68 6.69 1.49 2.71 86.93 1.93 0.00 0.16 0.07 65 S H H 58.48 2.25 15.08 17.37 92.37 51.86 -64.53 -40.95 5.17 0.10 94.73 3.09 0.75 1.62 93.45 1.01 0.00 0.05 0.02 66 A H H 56.37 2.54 14.69 17.67 92.24 50.77 -64.29 -40.70 2.61 0.04 97.35 1.27 0.37 1.02 96.73 0.57 0.00 0.02 0.01 67 E H H 99.67 3.19 14.72 18.48 92.18 50.54 -65.09 -40.42 1.82 0.03 98.15 0.79 0.23 0.77 97.83 0.36 0.00 0.01 0.00 68 K H H 120.38 2.05 15.87 17.77 92.17 50.22 -64.88 -41.08 1.40 0.02 98.58 0.60 0.16 0.60 98.40 0.23 0.00 0.01 0.00 69 E H H 108.89 1.69 16.29 17.18 91.98 50.02 -64.38 -41.42 1.02 0.01 98.97 0.34 0.10 0.47 98.94 0.14 0.00 0.00 0.00 70 A H H 53.93 2.95 14.85 18.40 91.87 50.24 -64.11 -41.11 0.99 0.01 99.00 0.26 0.09 0.51 99.01 0.12 0.00 0.00 0.00 71 Q H H 98.59 3.01 15.64 18.86 91.94 50.27 -64.67 -40.87 0.69 0.00 99.31 0.17 0.06 0.35 99.32 0.09 0.00 0.00 0.00 72 A H H 62.06 1.75 16.43 17.45 91.72 50.08 -64.01 -41.36 0.67 0.00 99.32 0.15 0.05 0.36 99.36 0.07 0.00 0.00 0.00 73 D H H 85.58 1.71 16.52 17.42 91.90 49.54 -65.15 -40.56 0.79 0.00 99.20 0.20 0.07 0.41 99.23 0.08 0.00 0.00 0.00 74 A H H 50.87 3.39 14.58 18.58 91.72 50.63 -63.88 -41.93 0.70 0.00 99.30 0.17 0.06 0.37 99.33 0.07 0.00 0.00 0.00 75 A H H 62.11 2.19 15.87 17.94 91.77 50.15 -64.22 -41.22 0.65 0.00 99.35 0.13 0.05 0.37 99.37 0.07 0.00 0.00 0.00 76 A H H 60.88 1.58 15.91 16.62 91.52 50.54 -64.00 -41.32 0.75 0.00 99.25 0.16 0.07 0.41 99.28 0.08 0.00 0.00 0.00 77 E H H 106.82 1.83 15.53 16.88 91.80 49.94 -64.84 -41.11 1.00 0.01 98.99 0.24 0.09 0.55 99.02 0.10 0.00 0.00 0.00 78 I H H 92.40 2.52 14.41 17.20 91.90 49.85 -64.48 -41.76 1.11 0.01 98.88 0.30 0.11 0.58 98.88 0.13 0.00 0.00 0.00 79 A H H 65.32 1.61 14.99 16.12 91.72 50.25 -64.42 -40.98 1.55 0.01 98.43 0.43 0.16 0.82 98.41 0.17 0.00 0.01 0.00 80 E H H 116.37 1.36 14.87 15.43 91.87 50.05 -64.87 -41.00 2.32 0.02 97.66 0.62 0.25 1.27 97.56 0.28 0.00 0.01 0.00 81 D H H 85.28 1.85 14.01 15.77 92.14 50.38 -65.19 -40.34 3.74 0.03 96.22 1.08 0.41 2.06 95.98 0.45 0.01 0.02 0.01 82 A H H 61.58 1.81 13.36 15.28 92.16 51.02 -64.72 -40.55 5.72 0.07 94.21 1.84 0.76 3.05 93.50 0.78 0.01 0.03 0.02 83 A H H 62.73 1.56 12.71 14.28 92.39 51.30 -64.99 -40.26 9.13 0.15 90.72 3.64 1.38 4.29 89.34 1.20 0.02 0.07 0.05 84 E H H 120.16 1.39 11.92 13.30 92.90 51.01 -66.69 -38.35 14.45 0.23 85.31 6.32 2.08 6.15 83.62 1.60 0.01 0.11 0.09 85 A H H 76.35 1.56 10.43 12.59 93.54 52.81 -67.40 -36.29 23.99 0.37 75.64 10.73 3.36 10.06 73.32 2.18 0.02 0.17 0.16 86 E H H 146.40 1.03 9.89 11.20 94.79 54.72 -71.81 -28.76 37.90 0.67 61.43 16.65 5.50 16.61 58.18 2.42 0.03 0.28 0.32 87 D C C 117.47 1.10 9.48 11.03 97.82 57.66 -79.26 -12.68 62.28 0.62 37.10 38.54 1.72 20.19 37.29 1.67 0.00 0.27 0.31 88 A C C 73.80 3.50 10.40 15.36 101.14 75.99 -77.64 -5.36 99.56 0.08 0.35 98.85 0.25 0.50 0.31 0.03 0.00 0.04 0.02