# 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 39.88 16.80 17.05 33.65 123.82 -169.16 -113.55 137.85 96.84 3.16 0.00 96.42 0.13 0.01 0.00 0.00 0.00 3.43 0.02 1 Q E E 81.43 8.46 21.50 30.43 118.21 -143.76 -102.02 130.87 8.07 91.92 0.01 8.26 0.11 0.01 0.00 0.00 0.00 91.40 0.22 2 I E E 10.30 22.40 15.14 37.82 123.69 -165.90 -119.80 135.27 1.21 98.79 0.00 1.18 0.04 0.00 0.00 0.00 0.00 98.76 0.02 3 F E E 56.29 9.04 24.75 34.84 117.08 -152.22 -105.28 128.59 0.26 99.74 0.00 0.25 0.00 0.00 0.00 0.00 0.00 99.74 0.00 4 V E E 5.32 24.14 16.52 41.19 123.38 -169.68 -117.78 134.61 0.27 99.73 0.00 0.24 0.01 0.00 0.00 0.00 0.00 99.75 0.00 5 K E E 78.65 7.86 23.96 32.35 116.00 -145.39 -102.52 124.41 1.52 98.48 0.01 1.34 0.08 0.01 0.00 0.00 0.00 98.49 0.08 6 T C C 12.93 18.72 13.75 32.78 124.43 -150.38 -90.51 166.65 64.31 35.60 0.09 62.84 0.86 0.14 0.02 0.05 0.00 35.12 0.98 7 L C T 85.53 10.59 15.22 26.56 91.55 -99.86 -63.93 -23.08 98.17 1.14 0.69 1.12 6.97 90.14 0.02 0.69 0.00 0.93 0.12 8 T C T 84.04 4.36 15.48 20.89 93.97 58.06 -87.14 -0.24 99.10 0.24 0.66 0.74 6.98 91.39 0.02 0.67 0.00 0.15 0.05 9 G C S 49.23 3.39 15.15 19.64 98.42 -100.99 88.73 4.45 98.84 0.78 0.38 15.72 81.43 1.83 0.03 0.30 0.00 0.47 0.21 10 K C C 99.79 5.61 14.78 22.21 117.95 134.71 -79.68 143.30 96.79 3.19 0.02 95.48 1.43 0.10 0.00 0.01 0.00 2.79 0.18 11 T E E 74.98 9.83 15.03 26.18 123.52 -149.74 -116.84 136.98 1.97 98.03 0.00 1.87 0.07 0.00 0.00 0.00 0.00 97.88 0.17 12 I E E 29.83 15.73 15.85 32.50 124.13 -170.30 -122.69 135.99 0.16 99.84 0.00 0.15 0.00 0.00 0.00 0.00 0.00 99.84 0.00 13 T E E 72.79 8.68 20.29 29.99 121.15 -154.57 -112.05 132.71 0.26 99.73 0.00 0.25 0.00 0.00 0.00 0.00 0.00 99.74 0.00 14 L E E 20.09 19.59 15.18 34.87 127.39 -175.59 -128.12 140.21 2.30 97.69 0.00 2.28 0.05 0.00 0.00 0.00 0.00 97.61 0.05 15 E E E 115.96 4.89 24.03 29.79 114.79 -138.49 -97.29 126.34 12.21 87.78 0.01 11.65 0.44 0.02 0.00 0.00 0.00 87.77 0.11 16 V E C 10.99 23.22 12.41 35.32 132.00 176.08 -133.27 152.06 49.64 50.35 0.01 49.76 1.00 0.03 0.00 0.01 0.00 46.60 2.60 17 E C C 99.39 3.86 24.51 27.79 116.34 -121.41 -84.54 142.38 99.02 0.97 0.01 99.09 0.22 0.01 0.00 0.00 0.00 0.59 0.09 18 P C T 45.23 18.28 13.17 30.97 91.20 -115.71 -60.61 -25.04 99.69 0.11 0.20 0.35 1.99 97.42 0.01 0.15 0.00 0.06 0.02 19 S C T 81.61 2.48 20.93 23.59 92.60 58.33 -89.24 -3.51 99.75 0.08 0.17 0.37 1.85 97.57 0.01 0.15 0.00 0.05 0.01 20 D C C 31.42 13.89 14.41 29.71 117.16 115.84 -70.87 143.92 98.58 1.34 0.08 70.82 27.88 0.18 0.02 0.06 0.00 0.68 0.35 21 T E B 45.02 7.09 24.05 31.59 122.76 -125.82 -85.09 160.20 14.35 85.57 0.08 10.72 0.25 0.01 0.06 0.00 0.00 3.67 85.29 22 I H H 9.62 24.65 14.52 39.73 90.49 -112.13 -58.11 -39.47 1.71 0.02 98.28 0.22 0.19 1.20 97.99 0.38 0.01 0.01 0.00 23 E H H 106.80 6.12 22.26 29.19 91.06 55.07 -62.61 -40.62 0.64 0.00 99.36 0.06 0.03 0.45 99.21 0.24 0.00 0.00 0.00 24 N H H 82.61 3.81 24.34 27.84 92.07 48.72 -65.87 -40.22 0.40 0.00 99.60 0.08 0.03 0.24 99.35 0.29 0.00 0.00 0.00 25 V H H 5.04 22.76 17.55 40.58 91.72 49.96 -64.53 -43.47 0.31 0.00 99.69 0.06 0.02 0.17 99.62 0.13 0.00 0.00 0.00 26 K H H 53.07 17.90 19.80 36.47 91.44 52.14 -62.00 -42.74 0.31 0.00 99.69 0.05 0.02 0.18 99.69 0.07 0.00 0.00 0.00 27 A H H 53.00 3.04 23.12 25.50 91.39 50.97 -63.20 -42.11 0.70 0.00 99.30 0.07 0.04 0.50 99.23 0.16 0.00 0.00 0.00 28 K H H 88.17 5.82 22.00 28.14 92.06 49.29 -65.59 -41.02 1.96 0.01 98.03 0.18 0.11 1.52 97.88 0.29 0.00 0.00 0.00 29 I H H 7.71 20.99 14.10 35.56 92.01 49.25 -65.16 -42.28 4.09 0.06 95.84 0.62 0.50 2.81 95.55 0.46 0.01 0.03 0.02 30 Q H H 72.57 10.73 15.56 26.88 92.27 51.02 -64.30 -40.51 11.50 0.29 88.21 3.19 1.52 6.60 87.61 0.81 0.03 0.13 0.11 31 D H H 117.16 1.01 17.61 17.17 93.28 48.35 -68.64 -35.02 22.62 0.22 77.16 4.37 2.72 15.18 76.16 1.34 0.04 0.10 0.09 32 K H H 120.55 4.89 14.91 20.93 97.56 45.62 -79.47 -31.67 35.35 0.29 64.36 3.46 6.57 25.26 62.51 1.82 0.09 0.10 0.19 33 E H H 91.74 8.85 13.51 23.09 101.41 25.97 -100.43 -4.88 47.12 0.37 52.51 4.63 11.43 30.61 51.26 1.60 0.09 0.11 0.28 34 G C C 58.17 1.70 18.27 19.62 95.72 -115.77 76.59 16.06 99.62 0.11 0.28 53.29 11.91 34.45 0.10 0.14 0.00 0.05 0.06 35 I C C 27.34 16.95 9.54 26.65 116.77 142.99 -91.94 132.31 99.61 0.37 0.02 91.02 8.47 0.05 0.01 0.00 0.00 0.08 0.36 36 P C C 60.71 3.76 20.72 24.60 112.49 -109.91 -64.99 144.52 99.94 0.04 0.01 99.76 0.19 0.02 0.00 0.00 0.00 0.01 0.02 37 P H G 57.49 16.22 11.79 27.43 92.03 -118.84 -58.31 -35.39 10.76 0.07 89.17 1.10 0.90 6.41 0.47 91.07 0.00 0.04 0.00 38 D H G 114.76 2.14 18.98 21.52 90.93 61.40 -70.95 -14.14 10.62 0.11 89.27 0.57 0.82 7.37 0.43 90.73 0.00 0.07 0.00 39 Q H G 84.83 8.39 18.12 27.42 97.14 56.90 -96.46 0.21 10.83 0.43 88.74 2.01 1.53 5.35 0.50 90.26 0.00 0.33 0.02 40 Q C E 24.52 21.60 13.71 34.80 120.40 96.36 -97.16 139.21 51.86 47.47 0.67 44.22 7.64 0.52 0.20 0.51 0.00 44.78 2.14 41 R E E 94.30 9.42 26.09 35.85 128.55 -173.60 -129.76 141.74 8.20 91.70 0.10 8.24 0.31 0.05 0.05 0.04 0.00 90.43 0.89 42 L E E 6.92 24.59 18.14 43.15 115.85 -140.00 -99.62 128.13 2.82 97.15 0.03 2.46 0.24 0.02 0.01 0.01 0.00 97.20 0.07 43 I E E 33.34 12.06 23.91 36.92 123.06 -168.68 -117.93 133.37 1.47 98.50 0.03 1.23 0.14 0.03 0.01 0.01 0.00 98.52 0.06 44 F E E 28.85 19.45 15.66 34.79 122.36 -173.57 -126.28 128.49 2.45 97.47 0.08 1.77 0.58 0.16 0.03 0.04 0.00 96.60 0.82 45 A C T 56.65 10.97 16.05 27.60 95.40 -27.69 50.22 52.03 98.44 1.18 0.38 0.51 3.11 95.21 0.02 0.26 0.00 0.83 0.07 46 G C T 60.91 1.87 17.05 18.95 95.39 -41.29 81.89 1.10 99.50 0.27 0.23 0.62 3.92 95.04 0.01 0.19 0.00 0.20 0.02 47 C E E 63.07 7.49 14.33 23.61 124.38 104.08 -111.81 141.48 5.94 93.97 0.08 3.62 2.23 0.38 0.03 0.05 0.00 92.34 1.35 48 Q E E 116.12 5.03 18.32 24.85 114.63 -125.24 -85.76 131.22 7.62 92.34 0.04 6.72 0.70 0.08 0.02 0.02 0.00 91.15 1.31 49 L C C 18.03 22.49 9.26 30.77 116.41 -128.03 -84.15 135.39 76.79 23.17 0.04 76.08 0.93 0.08 0.01 0.03 0.00 22.07 0.81 50 E C C 124.59 2.71 21.12 23.63 119.40 -144.94 -96.97 142.92 98.56 1.36 0.08 97.62 0.95 0.24 0.02 0.04 0.00 0.76 0.37 51 D C T 98.48 7.55 14.18 23.04 107.86 -89.22 -60.98 131.98 99.33 0.25 0.42 1.00 3.74 94.66 0.05 0.32 0.00 0.13 0.09 52 G C T 51.60 3.72 17.82 22.37 96.18 20.40 86.21 -2.47 99.57 0.13 0.30 1.68 3.29 94.62 0.03 0.27 0.00 0.09 0.02 53 R C C 83.84 9.57 15.54 26.54 119.56 127.05 -80.95 147.25 95.80 4.09 0.11 76.45 19.49 0.30 0.02 0.09 0.00 2.48 1.16 54 T E B 37.94 8.91 21.01 30.96 122.62 -128.05 -88.56 157.35 15.60 84.31 0.09 11.33 0.48 0.02 0.06 0.01 0.00 6.82 81.27 55 L H G 8.96 24.77 12.84 37.97 91.34 -112.07 -59.65 -35.65 32.37 0.76 66.88 2.51 3.47 26.03 5.15 62.11 0.01 0.50 0.22 56 S H G 64.78 7.26 18.27 26.53 91.31 60.52 -64.91 -32.30 24.01 0.12 75.86 0.80 1.36 20.90 5.69 71.14 0.00 0.08 0.04 57 D H G 101.35 2.73 19.30 22.21 91.64 56.09 -71.74 -23.95 21.12 0.11 78.77 0.95 1.65 17.80 7.25 72.26 0.00 0.06 0.04 58 Y C G 48.97 17.29 12.89 29.84 99.57 51.52 -99.48 6.89 54.24 0.52 45.24 4.09 12.72 36.48 7.09 38.90 0.02 0.25 0.45 59 N C T 116.88 2.59 22.56 25.11 95.01 -120.75 59.70 41.57 96.48 1.18 2.34 18.97 5.81 72.11 0.57 1.50 0.00 0.66 0.37 60 I C C 12.37 24.66 8.83 32.49 115.57 167.72 -83.63 132.45 91.31 8.22 0.47 89.08 1.95 0.30 0.23 0.14 0.00 2.79 5.51 61 Q C C 103.26 3.27 22.33 25.47 126.40 -161.63 -110.90 159.58 96.20 3.21 0.58 94.68 1.25 0.59 0.18 0.23 0.00 1.51 1.56 62 K C T 125.01 7.54 16.24 24.68 104.51 -86.49 -63.56 133.26 94.49 2.32 3.20 2.58 12.05 80.18 0.37 2.61 0.00 1.80 0.42 63 E C T 132.55 3.83 19.40 23.73 96.47 16.98 47.74 13.36 94.65 2.41 2.94 4.01 10.26 80.07 0.24 2.79 0.00 2.44 0.19 64 S C C 20.49 15.37 14.20 30.35 117.81 131.44 -77.50 149.12 91.55 7.56 0.89 73.90 16.24 1.15 0.11 0.89 0.00 7.13 0.57 65 T E E 51.25 9.85 23.46 33.83 120.61 -138.90 -111.38 134.42 18.89 81.00 0.11 18.00 0.94 0.13 0.02 0.08 0.00 80.06 0.78 66 L E E 6.48 24.91 17.25 42.54 123.49 -166.27 -117.05 136.06 2.18 97.80 0.02 2.14 0.10 0.01 0.00 0.01 0.00 97.62 0.10 67 H E E 56.35 10.95 26.49 38.02 118.24 -153.92 -107.44 127.36 1.24 98.73 0.03 1.19 0.07 0.01 0.00 0.02 0.00 98.68 0.02 68 L E E 6.52 24.73 18.63 43.66 119.77 -163.04 -110.41 128.84 1.13 98.84 0.03 1.10 0.05 0.01 0.00 0.02 0.00 98.79 0.02 69 V E E 33.62 11.06 25.54 37.51 120.07 -164.94 -114.95 128.90 1.42 98.57 0.01 1.36 0.05 0.00 0.00 0.00 0.00 98.54 0.03 70 L E E 15.37 22.21 17.58 39.54 122.13 -166.06 -113.01 133.27 3.09 96.90 0.01 3.00 0.11 0.01 0.00 0.00 0.00 96.80 0.08 71 R E E 100.47 7.98 23.12 31.47 118.99 -157.24 -107.31 128.83 10.12 89.85 0.03 9.20 0.65 0.07 0.01 0.02 0.00 89.81 0.25 72 L E E 49.12 16.91 12.51 29.07 115.99 -145.12 -92.73 131.63 30.65 69.23 0.11 28.09 1.76 0.28 0.03 0.08 0.00 68.70 1.06 73 R C C 141.79 4.69 15.14 21.31 116.73 -157.63 -101.62 134.87 64.80 35.08 0.11 62.10 0.95 0.53 0.03 0.07 0.00 35.19 1.14 74 G C C 50.79 3.33 16.23 20.32 112.97 -0.56 86.47 -66.12 99.67 0.33 0.00 99.21 0.40 0.11 0.00 0.00 0.00 0.27 0.02