# 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 103.56 5.36 11.33 18.05 112.09 -154.63 -85.63 130.77 99.80 0.12 0.09 99.62 0.16 0.09 0.05 0.01 0.00 0.05 0.03 1 N C C 101.26 2.65 10.66 14.43 102.03 -136.06 -75.25 -18.10 65.47 0.79 33.73 59.04 1.24 5.28 32.00 1.70 0.00 0.33 0.40 2 S H H 75.33 2.61 9.62 13.60 95.09 62.81 -68.81 -33.34 28.70 0.46 70.84 16.23 5.34 8.80 65.65 3.56 0.01 0.21 0.20 3 D H H 103.42 1.50 11.33 13.27 93.73 54.94 -68.07 -35.93 15.08 0.30 84.62 7.51 2.84 5.83 78.04 5.48 0.02 0.17 0.11 4 K H H 126.63 1.82 12.04 14.35 93.11 52.73 -66.95 -38.40 11.22 0.30 88.49 5.52 2.06 4.57 82.37 5.19 0.02 0.18 0.09 5 F H H 110.57 3.13 12.03 16.38 93.26 51.24 -67.64 -38.13 11.15 0.29 88.56 5.62 2.02 4.56 83.56 3.95 0.02 0.17 0.10 6 A H H 56.07 2.90 13.03 17.05 92.33 53.85 -64.53 -40.20 10.65 0.19 89.16 4.51 1.80 4.91 85.82 2.76 0.02 0.10 0.07 7 G H H 38.59 2.28 13.95 16.73 92.33 50.99 -65.23 -39.71 15.12 0.17 84.72 4.27 1.92 9.14 81.45 3.03 0.03 0.08 0.08 8 M H H 99.90 2.63 13.41 16.79 92.75 51.81 -66.19 -39.69 13.16 0.22 86.62 4.40 1.89 7.29 82.79 3.39 0.03 0.11 0.10 9 Y H H 121.38 3.48 12.90 17.58 92.70 52.35 -65.36 -40.06 10.24 0.38 89.38 4.11 1.67 5.04 85.16 3.60 0.06 0.21 0.14 10 K H H 122.81 1.94 13.72 15.93 92.13 51.50 -65.47 -39.80 9.75 0.28 89.97 2.97 1.38 5.74 84.97 4.62 0.05 0.17 0.11 11 L H H 95.64 1.97 13.36 15.60 92.34 50.77 -65.88 -40.08 5.18 0.13 94.69 1.28 0.69 3.18 88.05 6.66 0.02 0.08 0.04 12 W H H 132.45 3.90 11.52 16.98 93.18 50.72 -67.78 -36.80 4.70 0.09 95.21 1.01 0.55 2.95 85.64 9.76 0.01 0.06 0.02 13 T H H 84.71 3.18 11.96 16.25 93.81 51.69 -70.67 -33.44 13.97 0.11 85.93 1.23 1.01 11.45 76.03 10.12 0.05 0.06 0.05 14 F H H 150.36 1.26 13.22 14.05 97.10 43.84 -80.42 -29.98 23.16 0.18 76.66 1.85 2.28 19.13 71.21 5.25 0.10 0.08 0.09 15 I H H 100.02 3.55 11.43 16.24 109.85 43.15 -98.84 53.68 44.18 1.30 54.51 9.12 21.30 15.75 49.95 2.22 0.28 0.34 1.03 16 D C C 72.15 4.61 11.59 17.92 107.29 -132.10 -93.06 99.48 95.98 0.33 3.69 90.63 4.08 1.15 3.52 0.33 0.00 0.13 0.16 17 P H H 77.48 5.13 11.19 18.47 93.84 -163.27 -62.65 -33.07 15.30 0.15 84.54 5.11 1.92 8.47 77.32 7.00 0.02 0.08 0.07 18 R H H 150.33 1.85 14.14 16.23 92.28 55.20 -65.24 -38.81 8.70 0.08 91.22 1.29 0.85 6.27 84.08 7.41 0.03 0.04 0.03 19 R H H 125.08 2.69 14.43 17.73 92.87 49.45 -67.18 -39.45 6.10 0.10 93.81 1.45 0.67 3.72 85.80 8.25 0.02 0.06 0.02 20 T H H 55.52 5.17 12.61 19.63 92.20 51.18 -64.64 -41.48 4.73 0.09 95.18 1.64 0.66 2.39 92.79 2.44 0.01 0.04 0.03 21 L H H 92.10 2.80 14.70 18.17 92.02 50.39 -64.98 -40.94 1.34 0.01 98.64 0.45 0.14 0.61 98.50 0.29 0.00 0.00 0.00 22 I H H 99.67 1.75 15.37 16.70 92.00 49.64 -65.02 -41.55 0.34 0.00 99.66 0.08 0.02 0.17 99.62 0.11 0.00 0.00 0.00 23 F H H 109.88 2.65 14.71 17.90 92.10 49.55 -65.28 -41.04 0.20 0.00 99.80 0.03 0.01 0.11 99.76 0.09 0.00 0.00 0.00 24 I H H 86.27 3.70 14.14 18.89 91.99 49.69 -64.94 -41.39 0.19 0.00 99.81 0.02 0.01 0.11 99.80 0.05 0.00 0.00 0.00 25 V H H 83.47 2.29 14.98 17.52 91.76 50.20 -64.70 -41.08 0.22 0.00 99.78 0.03 0.01 0.14 99.79 0.04 0.00 0.00 0.00 26 A H H 62.02 1.79 15.25 16.70 91.84 50.46 -64.56 -41.44 0.17 0.00 99.83 0.02 0.01 0.12 99.83 0.03 0.00 0.00 0.00 27 F H H 113.71 2.62 14.72 17.68 92.21 49.65 -65.33 -40.68 0.14 0.00 99.86 0.01 0.00 0.09 99.87 0.02 0.00 0.00 0.00 28 Q H H 96.36 3.44 14.26 18.62 91.98 50.69 -64.56 -40.86 0.10 0.00 99.90 0.01 0.00 0.06 99.91 0.01 0.00 0.00 0.00 29 I H H 101.63 2.03 15.26 17.22 92.05 50.02 -64.95 -41.12 0.07 0.00 99.93 0.00 0.00 0.05 99.93 0.01 0.00 0.00 0.00 30 M H H 105.82 1.79 16.05 17.27 92.09 49.81 -64.86 -41.57 0.07 0.00 99.93 0.00 0.00 0.05 99.94 0.01 0.00 0.00 0.00 31 L H H 85.16 3.08 15.41 18.95 92.09 49.56 -64.53 -41.58 0.06 0.00 99.94 0.00 0.00 0.04 99.94 0.01 0.00 0.00 0.00 32 G H H 31.39 4.23 14.18 20.01 91.61 51.16 -63.47 -41.49 0.10 0.00 99.90 0.01 0.00 0.07 99.91 0.01 0.00 0.00 0.00 33 I H H 97.14 2.14 16.18 18.12 91.94 50.03 -64.84 -41.26 0.11 0.00 99.89 0.01 0.00 0.08 99.89 0.01 0.00 0.00 0.00 34 L H H 92.04 2.10 16.28 18.10 91.90 50.09 -64.38 -41.83 0.16 0.00 99.84 0.01 0.00 0.12 99.83 0.03 0.00 0.00 0.00 35 I H H 82.99 4.04 14.94 19.92 92.00 49.55 -64.62 -42.17 0.29 0.00 99.71 0.02 0.01 0.23 99.64 0.09 0.00 0.00 0.00 36 H H H 94.80 4.43 14.24 20.01 92.01 50.38 -63.83 -41.01 0.61 0.00 99.39 0.04 0.03 0.53 99.16 0.24 0.00 0.00 0.00 37 M H H 110.34 1.74 15.16 16.65 91.98 50.29 -64.87 -41.10 1.02 0.00 98.97 0.06 0.06 0.92 98.50 0.45 0.01 0.00 0.00 38 I H H 100.32 2.08 14.52 16.69 92.59 48.63 -65.83 -41.08 2.63 0.02 97.35 0.17 0.19 2.32 96.47 0.81 0.02 0.01 0.01 39 V H H 74.58 4.80 12.13 18.48 93.46 47.97 -67.68 -38.68 8.76 0.09 91.16 0.78 0.84 7.28 89.64 1.34 0.05 0.04 0.04 40 L H H 106.50 3.02 11.92 16.20 94.17 49.60 -72.14 -26.98 29.63 0.53 69.84 4.77 4.22 21.66 66.23 2.42 0.16 0.22 0.31 41 G C H 52.55 1.91 12.13 14.67 98.30 56.42 -79.27 -12.23 60.01 1.52 38.47 18.91 8.99 32.69 35.02 2.90 0.07 0.64 0.78 42 S C C 68.90 3.89 10.63 15.98 111.73 71.75 -93.29 143.63 78.27 2.22 19.50 36.39 21.13 21.04 15.56 3.69 0.03 0.90 1.26 43 D C C 110.49 2.36 12.52 15.96 102.60 -113.18 -85.00 53.82 93.06 1.19 5.75 65.97 13.70 13.47 3.59 2.00 0.00 0.60 0.66 44 L C C 90.66 6.40 9.94 17.98 107.88 136.01 -84.21 92.90 92.23 1.34 6.43 72.43 11.66 8.18 3.69 2.54 0.00 0.65 0.86 45 N C C 84.70 4.96 12.02 18.55 105.61 89.69 -91.44 88.12 88.82 2.24 8.94 73.84 7.44 7.44 4.65 3.99 0.00 1.07 1.57 46 W C T 136.95 6.74 10.36 18.73 95.14 125.20 -70.87 -22.27 66.10 1.84 32.05 21.39 11.69 33.93 10.44 20.53 0.02 0.92 1.07 47 H C T 126.73 3.63 10.80 15.95 97.37 57.71 -85.31 -8.38 63.54 2.53 33.94 18.51 11.32 34.54 10.80 22.03 0.06 1.32 1.42 48 N C C 104.53 3.40 10.26 15.35 104.65 77.27 -83.97 7.30 62.27 3.07 34.66 26.85 14.47 22.50 9.52 23.45 0.04 1.46 1.71 49 D C T 113.02 2.32 11.41 15.01 102.66 44.83 -87.16 23.30 79.84 1.88 18.28 26.96 19.05 34.84 5.78 11.32 0.01 0.89 1.13 50 G C C 49.75 3.74 11.70 17.05 108.76 -98.95 87.04 33.21 90.57 2.37 7.06 42.29 26.29 22.14 1.48 5.46 0.00 1.14 1.19 51 I C C 96.84 5.95 10.31 18.08 116.71 131.98 -94.64 131.62 94.66 4.71 0.63 67.40 26.68 0.91 0.25 0.35 0.00 2.35 2.05 52 P C C 77.07 6.28 10.89 18.94 113.77 -112.07 -67.50 147.03 91.73 6.53 1.74 85.86 4.34 1.68 0.59 0.99 0.00 4.44 2.09 53 R C C 160.74 3.49 11.53 16.89 111.77 -130.08 -90.39 129.34 82.71 13.52 3.77 69.10 9.09 3.82 1.23 2.74 0.00 9.13 4.88 54 F C C 132.43 5.30 9.49 16.53 116.29 -145.18 -97.42 128.57 79.87 16.14 3.99 61.78 12.00 5.21 1.26 3.08 0.00 11.25 5.41 55 Y C C 157.28 3.73 9.93 15.53 115.12 -168.80 -106.03 128.04 87.11 10.63 2.25 64.92 17.51 4.38 0.70 1.75 0.00 7.28 3.45 56 S C C 76.31 3.23 10.32 15.34 117.05 -133.23 -101.99 134.61 94.88 4.72 0.40 71.55 22.07 1.46 0.12 0.31 0.00 3.34 1.16 57 P C C 99.33 4.37 8.96 15.26 110.31 -119.73 -71.81 140.90 95.58 3.80 0.63 77.43 15.90 2.25 0.17 0.49 0.00 2.52 1.23 58 R C C 171.81 1.70 10.61 13.62 118.10 -128.10 -98.35 138.35 93.41 5.82 0.77 76.89 14.90 1.62 0.24 0.56 0.00 3.99 1.79 59 P C C 105.58 3.09 8.41 13.77 113.28 -105.79 -66.82 142.82 89.04 8.09 2.87 71.44 12.91 4.47 0.82 2.12 0.00 6.43 1.82 60 V C C 102.61 3.46 8.47 14.03 120.15 -152.72 -107.13 139.34 77.44 18.76 3.80 59.39 13.76 3.80 1.46 2.39 0.01 14.52 4.67 61 D C C 127.08 1.03 10.49 12.15 110.50 -120.20 -84.92 123.93 74.51 21.40 4.08 63.24 7.27 3.07 1.69 2.45 0.01 17.95 4.32 62 V C C 96.29 4.97 7.05 13.94 116.87 -161.36 -101.33 134.47 81.88 14.07 4.04 70.07 7.93 3.43 1.74 2.24 0.00 11.60 3.00 63 A C C 90.65 1.36 9.77 12.26 112.08 -126.37 -81.18 129.64 86.45 10.56 2.99 72.79 9.51 3.85 1.17 1.77 0.00 8.15 2.74 64 V C C 113.63 2.90 8.07 13.07 114.19 -148.25 -95.51 129.46 89.71 8.59 1.70 67.11 19.25 3.41 0.67 1.05 0.00 5.47 3.05 65 G C C 43.81 3.40 9.26 14.37 124.18 -130.40 -102.68 170.09 95.17 4.02 0.81 71.21 21.46 2.63 0.23 0.59 0.00 2.46 1.41 66 P C C 114.02 1.61 10.02 12.73 109.16 -79.82 -69.98 142.45 89.60 3.54 6.86 59.96 13.39 15.54 1.13 6.47 0.00 2.10 1.40 67 A C C 91.26 1.81 8.63 11.94 108.11 -101.34 -79.86 121.89 88.62 4.37 7.02 39.56 19.52 29.68 0.94 6.35 0.00 2.48 1.46 68 G C C 58.43 1.81 9.60 12.81 110.55 -60.77 81.34 111.37 88.17 5.80 6.03 40.93 25.83 21.57 0.75 5.77 0.00 3.47 1.67 69 I C C 118.46 2.83 8.58 13.34 116.55 -64.06 -95.45 133.44 90.47 8.30 1.22 63.46 26.06 1.57 0.44 0.79 0.00 5.23 2.45 70 P C C 100.34 2.76 9.44 14.13 113.07 -109.56 -68.04 145.34 87.01 10.36 2.64 79.78 4.63 2.38 0.93 1.62 0.00 7.90 2.76 71 L C C 122.05 3.23 8.13 13.44 112.61 -127.73 -86.15 132.41 78.86 15.70 5.44 57.95 14.63 6.25 1.76 3.90 0.01 11.27 4.22 72 E C C 149.41 1.76 9.85 13.11 114.30 -134.57 -94.19 128.48 76.32 19.31 4.37 54.57 16.11 5.38 1.45 3.22 0.02 14.07 5.17 73 I C C 113.67 4.06 7.76 13.94 116.14 -146.82 -97.53 129.69 86.24 12.42 1.34 67.94 16.46 1.75 0.49 0.91 0.00 9.55 2.91 74 P C C 106.85 2.03 10.02 13.63 112.20 -110.42 -68.96 145.17 91.01 6.93 2.06 70.57 9.12 11.14 0.51 1.56 0.00 5.65 1.45 75 G C C 57.49 2.51 8.89 13.08 111.96 -119.89 -88.81 149.87 92.30 5.95 1.75 55.05 23.13 14.23 0.34 1.59 0.00 3.52 2.14 76 S C C 78.69 2.62 9.53 13.84 119.89 -116.61 -94.79 145.65 92.18 7.33 0.49 63.59 27.73 1.44 0.15 0.37 0.00 4.04 2.68 77 P C C 110.18 1.95 10.74 14.10 113.22 -100.62 -69.50 145.99 92.84 6.55 0.61 70.02 20.88 2.02 0.20 0.44 0.00 3.80 2.64 78 M C C 118.05 5.26 7.89 15.15 116.27 -114.20 -85.65 139.11 95.03 4.50 0.47 79.66 14.68 0.82 0.22 0.24 0.00 2.41 1.97 79 P C C 92.50 3.26 9.91 14.98 114.07 -106.73 -68.32 149.85 91.68 3.45 4.87 79.26 6.57 5.98 1.73 2.90 0.00 2.13 1.42 80 Q C C 141.74 1.74 9.47 12.80 114.08 -110.17 -80.04 140.55 81.12 7.75 11.14 61.09 10.49 9.36 4.41 6.60 0.01 4.40 3.65 81 A C C 78.58 3.82 7.36 13.19 112.28 -118.34 -80.86 138.06 74.47 8.80 16.73 53.58 11.41 9.37 5.73 11.10 0.01 5.78 3.02 82 R C C 170.20 2.05 8.16 11.89 112.59 -140.79 -92.57 130.21 71.50 9.82 18.68 45.40 13.97 12.77 6.00 12.40 0.03 6.54 2.89 83 N C C 121.44 2.03 7.77 11.49 109.75 -138.84 -91.75 109.04 74.60 9.87 15.53 47.56 12.85 14.64 4.71 10.63 0.02 6.65 2.92 84 Y C C 168.50 2.63 6.91 11.34 108.70 -154.91 -94.63 83.08 85.53 6.56 7.92 74.21 3.39 8.25 3.34 3.94 0.00 4.31 2.56 85 N C C 122.04 2.14 10.25 13.76 105.02 -140.05 -87.35 74.16 99.75 0.19 0.05 99.45 0.23 0.15 0.03 0.01 0.00 0.11 0.03