REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2v53_1_A DATA FIRST_RESID 54 DATA SEQUENCE PcQNHHcKHG KVcELDENNT PMcVcQDPTS cPAPIGEFEK VcSNDNKTFD DATA SEQUENCE SScHFFATKc TLEGTKKGHK LHLDYIGPcK YIPPcLDSEL TEFPLRMRDW DATA SEQUENCE LKNVLVTLYE RDEDNNLLTE KQKLRVKKIH ENEKXXXXXX XXXXXXXXXX DATA SEQUENCE XXNYNMYIFP VHWQFGQLDQ HPIDGYLSHT ELAPLRAPLI PMEHcTTRFF DATA SEQUENCE ETcDLDNDKY IALDEWAGcF GIKQKDIDKD LVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 54 P HA 0.000 nan 4.420 nan 0.000 0.216 54 P C 0.000 177.322 177.300 0.037 0.000 1.155 54 P CA 0.000 63.114 63.100 0.023 0.000 0.800 54 P CB 0.000 31.713 31.700 0.021 0.000 0.726 55 c N -2.824 115.800 118.600 0.041 0.000 2.878 55 c HA 0.398 4.967 4.570 -0.001 0.000 0.490 55 c C 2.978 177.109 174.090 0.069 0.000 1.339 55 c CA 1.908 58.275 56.329 0.062 0.000 2.353 55 c CB 0.615 43.152 42.510 0.045 0.000 3.174 55 c HN 0.759 nan 8.230 nan 0.000 0.569 56 Q N 1.246 121.073 119.800 0.045 0.000 2.250 56 Q HA -0.334 4.006 4.340 -0.001 0.000 0.215 56 Q C 1.414 177.446 176.000 0.053 0.000 1.002 56 Q CA 2.978 58.806 55.803 0.041 0.000 0.910 56 Q CB -2.093 26.663 28.738 0.028 0.000 0.939 56 Q HN 0.912 nan 8.270 nan 0.000 0.416 57 N N -0.164 118.567 118.700 0.051 0.000 2.434 57 N HA 0.120 4.860 4.740 -0.001 0.000 0.196 57 N C 0.357 175.905 175.510 0.063 0.000 1.183 57 N CA 0.447 53.520 53.050 0.039 0.000 0.849 57 N CB 0.032 38.523 38.487 0.006 0.000 0.992 57 N HN 0.719 nan 8.380 nan 0.000 0.460 58 H N -0.070 119.004 119.070 0.006 0.000 2.539 58 H HA 0.503 5.058 4.556 -0.001 0.000 0.332 58 H C -0.860 174.472 175.328 0.007 0.000 1.031 58 H CA -0.443 55.608 56.048 0.006 0.000 1.206 58 H CB 0.203 29.968 29.762 0.004 0.000 1.446 58 H HN 0.537 nan 8.280 nan 0.000 0.496 59 H N 2.798 122.048 119.070 0.300 0.000 2.551 59 H HA 0.581 5.136 4.556 -0.001 0.000 0.321 59 H C -0.258 175.122 175.328 0.086 0.000 1.028 59 H CA -0.667 55.459 56.048 0.130 0.000 1.215 59 H CB 0.174 29.995 29.762 0.099 0.000 1.414 59 H HN 0.744 nan 8.280 nan 0.000 0.480 60 c N 2.901 121.491 118.600 -0.018 0.000 2.366 60 c HA 0.783 5.352 4.570 -0.001 0.000 0.345 60 c C 1.276 175.366 174.090 0.001 0.000 1.209 60 c CA -0.291 56.007 56.329 -0.051 0.000 2.050 60 c CB 0.469 42.902 42.510 -0.129 0.000 2.359 60 c HN 1.261 nan 8.230 nan 0.000 0.527 61 K N 0.753 121.156 120.400 0.006 0.000 2.457 61 K HA -0.014 4.306 4.320 -0.001 0.000 0.269 61 K C 0.018 176.649 176.600 0.051 0.000 0.969 61 K CA 0.455 56.758 56.287 0.027 0.000 0.921 61 K CB -0.246 32.243 32.500 -0.018 0.000 0.940 61 K HN 0.867 nan 8.250 nan 0.000 0.517 62 H N -0.160 118.804 119.070 -0.177 0.000 3.217 62 H HA 0.305 4.861 4.556 -0.001 0.000 0.272 62 H C 1.568 176.748 175.328 -0.246 0.000 0.929 62 H CA 1.549 57.423 56.048 -0.291 0.000 1.425 62 H CB 0.078 29.439 29.762 -0.668 0.000 1.505 62 H HN 1.060 nan 8.280 nan 0.000 0.542 63 G N 2.565 111.368 108.800 0.005 0.000 2.380 63 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.197 63 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.197 63 G C 0.209 175.126 174.900 0.028 0.000 1.001 63 G CA -0.344 44.806 45.100 0.083 0.000 0.668 63 G HN 0.526 nan 8.290 nan 0.000 0.483 64 K N 0.356 120.751 120.400 -0.008 0.000 2.185 64 K HA 0.789 5.109 4.320 -0.001 0.000 0.240 64 K C 0.291 176.864 176.600 -0.045 0.000 0.983 64 K CA -0.311 55.957 56.287 -0.032 0.000 0.873 64 K CB 2.818 35.288 32.500 -0.049 0.000 1.118 64 K HN 0.638 nan 8.250 nan 0.000 0.441 65 V N -2.905 116.974 119.914 -0.059 0.000 3.105 65 V HA 0.522 4.641 4.120 -0.001 0.000 0.311 65 V C -0.910 175.124 176.094 -0.100 0.000 1.282 65 V CA -1.108 61.153 62.300 -0.066 0.000 1.065 65 V CB 1.598 33.395 31.823 -0.045 0.000 1.136 65 V HN 0.965 nan 8.190 nan 0.000 0.469 66 c N 1.501 120.049 118.600 -0.085 0.000 2.307 66 c HA 0.803 5.373 4.570 -0.001 0.000 0.340 66 c C -0.452 173.608 174.090 -0.050 0.000 1.275 66 c CA 0.124 56.397 56.329 -0.094 0.000 1.811 66 c CB -0.727 41.748 42.510 -0.057 0.000 2.372 66 c HN 0.942 nan 8.230 nan 0.000 0.531 67 E N 4.662 124.834 120.200 -0.046 0.000 2.314 67 E HA 0.382 4.731 4.350 -0.001 0.000 0.272 67 E C -1.076 175.519 176.600 -0.007 0.000 0.884 67 E CA -0.456 55.932 56.400 -0.021 0.000 0.753 67 E CB 2.002 31.688 29.700 -0.023 0.000 1.213 67 E HN 0.725 nan 8.360 nan 0.000 0.432 68 L N 3.041 124.266 121.223 0.003 0.000 2.331 68 L HA 0.117 4.456 4.340 -0.001 0.000 0.278 68 L C 0.890 177.765 176.870 0.009 0.000 1.106 68 L CA -0.477 54.371 54.840 0.013 0.000 0.824 68 L CB 0.362 42.429 42.059 0.014 0.000 1.142 68 L HN 0.529 nan 8.230 nan 0.000 0.443 69 D N 2.325 122.733 120.400 0.014 0.000 2.398 69 D HA 0.041 4.680 4.640 -0.001 0.000 0.247 69 D C 0.895 177.200 176.300 0.008 0.000 1.227 69 D CA 0.133 54.139 54.000 0.010 0.000 0.980 69 D CB 0.795 41.603 40.800 0.013 0.000 1.106 69 D HN 0.567 nan 8.370 nan 0.000 0.493 70 E N -0.140 120.064 120.200 0.006 0.000 2.501 70 E HA -0.171 4.179 4.350 -0.001 0.000 0.203 70 E C 1.006 177.610 176.600 0.006 0.000 1.072 70 E CA 0.946 57.349 56.400 0.005 0.000 0.885 70 E CB -0.812 28.890 29.700 0.003 0.000 0.813 70 E HN 0.448 nan 8.360 nan 0.000 0.556 71 N N 0.038 118.742 118.700 0.008 0.000 2.187 71 N HA 0.043 4.783 4.740 -0.001 0.000 0.212 71 N C -0.172 175.344 175.510 0.009 0.000 1.152 71 N CA 0.302 53.356 53.050 0.008 0.000 0.872 71 N CB 0.799 39.291 38.487 0.008 0.000 1.025 71 N HN 0.338 nan 8.380 nan 0.000 0.514 72 N N -0.529 118.178 118.700 0.011 0.000 2.782 72 N HA -0.161 4.578 4.740 -0.001 0.000 0.251 72 N C -0.359 175.163 175.510 0.019 0.000 1.101 72 N CA 1.548 54.606 53.050 0.013 0.000 0.764 72 N CB -1.658 36.836 38.487 0.010 0.000 1.122 72 N HN 0.495 nan 8.380 nan 0.000 0.561 73 T N -0.522 114.045 114.554 0.023 0.000 2.770 73 T HA 0.606 4.956 4.350 -0.001 0.000 0.283 73 T C -2.528 172.205 174.700 0.055 0.000 0.988 73 T CA -1.954 60.165 62.100 0.031 0.000 0.957 73 T CB 0.955 69.837 68.868 0.023 0.000 0.930 73 T HN -0.217 nan 8.240 nan 0.000 0.443 74 P HA 0.241 nan 4.420 nan 0.000 0.264 74 P C -0.233 177.181 177.300 0.189 0.000 1.179 74 P CA 0.175 63.374 63.100 0.165 0.000 0.763 74 P CB 0.275 32.148 31.700 0.288 0.000 0.806 75 M N 0.825 120.479 119.600 0.090 0.000 2.843 75 M HA 0.688 5.168 4.480 -0.001 0.000 0.273 75 M C -1.751 174.471 176.300 -0.131 0.000 1.286 75 M CA -0.778 54.536 55.300 0.025 0.000 0.807 75 M CB 1.723 34.336 32.600 0.022 0.000 1.684 75 M HN 0.095 nan 8.290 nan 0.000 0.458 76 c N 2.300 120.825 118.600 -0.126 0.000 2.364 76 c HA 0.856 5.426 4.570 -0.001 0.000 0.324 76 c C 0.153 174.195 174.090 -0.079 0.000 1.234 76 c CA -0.678 55.558 56.329 -0.155 0.000 1.417 76 c CB 0.673 43.067 42.510 -0.193 0.000 2.101 76 c HN 0.714 nan 8.230 nan 0.000 0.466 77 V N -0.216 119.658 119.914 -0.068 0.000 3.158 77 V HA 0.728 4.848 4.120 -0.001 0.000 0.315 77 V C 0.184 176.254 176.094 -0.040 0.000 1.148 77 V CA -0.726 61.548 62.300 -0.044 0.000 1.042 77 V CB 0.972 32.775 31.823 -0.034 0.000 1.101 77 V HN 0.873 nan 8.190 nan 0.000 0.448 78 c N 1.635 120.217 118.600 -0.029 0.000 2.652 78 c HA 0.601 5.170 4.570 -0.001 0.000 0.412 78 c C 1.096 175.173 174.090 -0.023 0.000 1.294 78 c CA 0.893 57.209 56.329 -0.023 0.000 2.127 78 c CB 0.185 42.684 42.510 -0.018 0.000 2.691 78 c HN 1.272 nan 8.230 nan 0.000 0.615 79 Q N 1.761 121.550 119.800 -0.018 0.000 2.293 79 Q HA 0.246 4.585 4.340 -0.001 0.000 0.251 79 Q C -0.105 175.874 176.000 -0.034 0.000 0.930 79 Q CA -0.235 55.552 55.803 -0.027 0.000 0.893 79 Q CB 0.389 29.113 28.738 -0.024 0.000 1.215 79 Q HN 0.813 nan 8.270 nan 0.000 0.425 80 D N 3.118 123.493 120.400 -0.042 0.000 2.359 80 D HA 0.115 4.754 4.640 -0.001 0.000 0.250 80 D C -1.347 174.908 176.300 -0.076 0.000 1.264 80 D CA -2.012 51.961 54.000 -0.044 0.000 0.911 80 D CB 1.336 42.114 40.800 -0.035 0.000 1.056 80 D HN 0.344 nan 8.370 nan 0.000 0.499 81 P HA -0.181 nan 4.420 nan 0.000 0.216 81 P C 1.210 178.390 177.300 -0.201 0.000 1.153 81 P CA 1.146 64.142 63.100 -0.174 0.000 0.858 81 P CB -0.016 31.649 31.700 -0.059 0.000 0.789 82 T N -0.732 113.785 114.554 -0.061 0.000 2.836 82 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 82 T C 1.720 176.409 174.700 -0.018 0.000 1.080 82 T CA 1.889 63.984 62.100 -0.008 0.000 1.128 82 T CB -0.707 68.156 68.868 -0.007 0.000 0.839 82 T HN 0.183 nan 8.240 nan 0.000 0.507 83 S N -0.129 115.531 115.700 -0.065 0.000 2.574 83 S HA 0.261 4.731 4.470 -0.001 0.000 0.242 83 S C 0.384 174.947 174.600 -0.062 0.000 0.982 83 S CA -0.819 57.354 58.200 -0.046 0.000 0.977 83 S CB -0.741 62.436 63.200 -0.037 0.000 0.814 83 S HN 0.502 nan 8.310 nan 0.000 0.464 84 c N 2.631 121.162 118.600 -0.116 0.000 2.351 84 c HA 0.585 5.155 4.570 -0.001 0.000 0.359 84 c C -2.236 171.887 174.090 0.055 0.000 1.193 84 c CA -1.682 54.593 56.329 -0.090 0.000 2.270 84 c CB 0.374 42.708 42.510 -0.292 0.000 2.369 84 c HN 0.381 nan 8.230 nan 0.000 0.553 85 P HA 0.246 nan 4.420 nan 0.000 0.262 85 P C -0.178 177.176 177.300 0.089 0.000 1.199 85 P CA 0.529 63.663 63.100 0.057 0.000 0.763 85 P CB 0.104 31.822 31.700 0.030 0.000 0.790 86 A N 6.506 129.359 122.820 0.055 0.000 2.561 86 A HA 0.189 4.509 4.320 -0.001 0.000 0.234 86 A C -1.850 175.704 177.584 -0.049 0.000 1.055 86 A CA -0.775 51.262 52.037 0.001 0.000 0.756 86 A CB -1.241 17.750 19.000 -0.014 0.000 0.986 86 A HN 0.424 nan 8.150 nan 0.000 0.505 87 P HA -0.023 nan 4.420 nan 0.000 0.260 87 P C 0.550 177.743 177.300 -0.178 0.000 1.172 87 P CA 0.425 63.408 63.100 -0.194 0.000 0.760 87 P CB 0.151 31.724 31.700 -0.210 0.000 0.773 88 I N 1.291 121.722 120.570 -0.231 0.000 2.916 88 I HA -0.036 4.133 4.170 -0.001 0.000 0.267 88 I C 1.438 177.547 176.117 -0.015 0.000 1.263 88 I CA 1.104 62.351 61.300 -0.089 0.000 1.471 88 I CB -0.455 37.555 38.000 0.017 0.000 1.089 88 I HN 0.515 nan 8.210 nan 0.000 0.468 89 G N -0.286 108.395 108.800 -0.197 0.000 2.500 89 G HA2 0.145 4.105 3.960 -0.001 0.000 0.299 89 G HA3 0.145 4.105 3.960 -0.001 0.000 0.299 89 G C -0.201 174.657 174.900 -0.069 0.000 1.242 89 G CA -0.321 44.815 45.100 0.060 0.000 0.859 89 G HN -0.095 nan 8.290 nan 0.000 0.481 90 E N -0.579 119.695 120.200 0.123 0.000 2.230 90 E HA 0.120 4.470 4.350 -0.001 0.000 0.192 90 E C 2.147 178.783 176.600 0.060 0.000 0.987 90 E CA 1.381 57.819 56.400 0.064 0.000 0.841 90 E CB -0.209 29.556 29.700 0.108 0.000 0.783 90 E HN 0.417 nan 8.360 nan 0.000 0.481 91 F N 0.539 120.502 119.950 0.022 0.000 2.161 91 F HA -0.032 4.494 4.527 -0.001 0.000 0.300 91 F C 1.657 177.470 175.800 0.022 0.000 1.089 91 F CA 1.080 59.096 58.000 0.027 0.000 1.282 91 F CB -0.881 38.137 39.000 0.030 0.000 1.010 91 F HN -0.043 nan 8.300 nan 0.000 0.485 92 E N 0.901 120.675 120.200 -0.711 0.000 2.333 92 E HA -0.104 4.246 4.350 -0.001 0.000 0.198 92 E C 0.496 176.975 176.600 -0.202 0.000 1.007 92 E CA 0.590 56.707 56.400 -0.472 0.000 0.845 92 E CB -0.072 29.285 29.700 -0.571 0.000 0.766 92 E HN 0.525 nan 8.360 nan 0.000 0.507 93 K N 0.780 121.091 120.400 -0.148 0.000 2.168 93 K HA 0.224 4.544 4.320 -0.001 0.000 0.258 93 K C 0.005 176.563 176.600 -0.070 0.000 1.010 93 K CA -0.250 55.985 56.287 -0.087 0.000 0.929 93 K CB 1.721 34.185 32.500 -0.061 0.000 0.998 93 K HN -0.128 nan 8.250 nan 0.000 0.479 94 V N -1.562 118.301 119.914 -0.086 0.000 2.914 94 V HA 0.501 4.621 4.120 -0.001 0.000 0.314 94 V C -0.403 175.551 176.094 -0.233 0.000 1.084 94 V CA -1.054 61.133 62.300 -0.189 0.000 0.963 94 V CB 1.498 33.153 31.823 -0.280 0.000 1.025 94 V HN 1.001 nan 8.190 nan 0.000 0.432 95 c N 2.501 120.815 118.600 -0.476 0.000 2.484 95 c HA 0.914 5.484 4.570 -0.001 0.000 0.409 95 c C 0.542 174.374 174.090 -0.430 0.000 1.434 95 c CA 0.328 56.346 56.329 -0.519 0.000 1.913 95 c CB 1.726 43.537 42.510 -1.165 0.000 2.028 95 c HN 1.266 nan 8.230 nan 0.000 0.516 96 S N 0.024 115.577 115.700 -0.245 0.000 2.579 96 S HA 0.262 4.731 4.470 -0.001 0.000 0.272 96 S C 0.395 174.990 174.600 -0.008 0.000 1.141 96 S CA -0.221 57.911 58.200 -0.114 0.000 0.843 96 S CB 1.413 64.625 63.200 0.020 0.000 1.122 96 S HN 0.924 nan 8.310 nan 0.000 0.468 97 N N 1.765 120.494 118.700 0.048 0.000 2.144 97 N HA -0.193 4.546 4.740 -0.001 0.000 0.195 97 N C 0.377 175.939 175.510 0.086 0.000 1.006 97 N CA 2.229 55.330 53.050 0.084 0.000 0.880 97 N CB -0.046 38.505 38.487 0.106 0.000 1.018 97 N HN 0.495 nan 8.380 nan 0.000 0.443 98 D N -0.236 120.219 120.400 0.091 0.000 2.460 98 D HA 0.061 4.700 4.640 -0.001 0.000 0.229 98 D C -0.200 176.155 176.300 0.091 0.000 1.170 98 D CA -0.050 54.005 54.000 0.092 0.000 0.827 98 D CB -0.982 39.877 40.800 0.099 0.000 0.973 98 D HN 0.314 nan 8.370 nan 0.000 0.496 99 N N 1.696 120.451 118.700 0.091 0.000 2.705 99 N HA -0.214 4.525 4.740 -0.001 0.000 0.255 99 N C -1.169 174.394 175.510 0.088 0.000 1.008 99 N CA 0.708 53.815 53.050 0.095 0.000 0.742 99 N CB -0.502 38.049 38.487 0.106 0.000 0.906 99 N HN 0.044 nan 8.380 nan 0.000 0.541 100 K N 0.968 121.429 120.400 0.101 0.000 2.578 100 K HA 0.295 4.615 4.320 -0.001 0.000 0.250 100 K C -0.702 176.030 176.600 0.220 0.000 0.955 100 K CA -0.508 55.863 56.287 0.140 0.000 0.825 100 K CB 1.379 33.987 32.500 0.180 0.000 1.151 100 K HN 0.103 nan 8.250 nan 0.000 0.432 101 T N 3.346 117.987 114.554 0.146 0.000 2.856 101 T HA 0.478 4.827 4.350 -0.001 0.000 0.292 101 T C -0.191 174.654 174.700 0.243 0.000 0.980 101 T CA -0.047 62.148 62.100 0.159 0.000 1.091 101 T CB 0.147 69.041 68.868 0.044 0.000 0.936 101 T HN 0.136 nan 8.240 nan 0.000 0.503 102 F N 0.992 120.905 119.950 -0.061 0.000 2.523 102 F HA 0.377 4.904 4.527 -0.001 0.000 0.329 102 F C 1.301 177.007 175.800 -0.156 0.000 1.061 102 F CA -1.632 56.328 58.000 -0.066 0.000 0.967 102 F CB 1.122 40.143 39.000 0.036 0.000 1.218 102 F HN 0.443 nan 8.300 nan 0.000 0.480 103 D N -0.019 120.285 120.400 -0.159 0.000 2.348 103 D HA 0.035 4.674 4.640 -0.001 0.000 0.216 103 D C 0.382 176.569 176.300 -0.189 0.000 0.970 103 D CA 0.970 54.765 54.000 -0.342 0.000 0.889 103 D CB 0.200 40.521 40.800 -0.798 0.000 0.912 103 D HN 0.437 nan 8.370 nan 0.000 0.524 104 S N -3.077 112.622 115.700 -0.003 0.000 2.663 104 S HA 0.192 4.661 4.470 -0.001 0.000 0.264 104 S C 0.675 175.268 174.600 -0.010 0.000 1.112 104 S CA -0.284 57.932 58.200 0.027 0.000 0.823 104 S CB 1.141 64.410 63.200 0.116 0.000 1.111 104 S HN -0.200 nan 8.310 nan 0.000 0.476 105 S N -0.153 115.465 115.700 -0.138 0.000 2.354 105 S HA -0.169 4.300 4.470 -0.001 0.000 0.219 105 S C 2.383 176.622 174.600 -0.601 0.000 1.035 105 S CA 1.938 59.878 58.200 -0.434 0.000 1.037 105 S CB -1.196 61.839 63.200 -0.275 0.000 0.956 105 S HN 1.158 nan 8.310 nan 0.000 0.428 106 c N 1.735 120.194 118.600 -0.236 0.000 2.326 106 c HA -0.264 4.305 4.570 -0.001 0.000 0.269 106 c C 2.377 176.428 174.090 -0.066 0.000 1.140 106 c CA 2.384 58.669 56.329 -0.073 0.000 1.798 106 c CB -2.142 40.342 42.510 -0.043 0.000 2.053 106 c HN 0.809 nan 8.230 nan 0.000 0.438 107 H N -1.748 117.323 119.070 0.002 0.000 2.518 107 H HA -0.081 4.475 4.556 -0.001 0.000 0.294 107 H C 1.763 177.278 175.328 0.310 0.000 1.083 107 H CA 2.217 58.350 56.048 0.142 0.000 1.264 107 H CB -0.330 29.534 29.762 0.169 0.000 1.370 107 H HN 0.765 nan 8.280 nan 0.000 0.560 108 F N -0.768 119.178 119.950 -0.006 0.000 2.374 108 F HA 0.027 4.553 4.527 -0.001 0.000 0.291 108 F C 1.253 177.040 175.800 -0.022 0.000 1.084 108 F CA 0.123 58.008 58.000 -0.193 0.000 1.413 108 F CB -0.066 38.595 39.000 -0.564 0.000 1.099 108 F HN -0.073 nan 8.300 nan 0.000 0.534 109 F N 1.417 121.458 119.950 0.152 0.000 2.000 109 F HA -0.023 4.504 4.527 -0.000 0.000 0.295 109 F C 2.795 178.565 175.800 -0.049 0.000 1.159 109 F CA 1.040 59.065 58.000 0.042 0.000 1.171 109 F CB -1.815 37.253 39.000 0.113 0.000 0.971 109 F HN 0.020 nan 8.300 nan 0.000 0.479 110 A N -0.598 122.333 122.820 0.185 0.000 2.093 110 A HA -0.236 4.084 4.320 -0.001 0.000 0.222 110 A C 2.205 179.804 177.584 0.025 0.000 1.162 110 A CA 2.408 54.483 52.037 0.063 0.000 0.655 110 A CB -1.403 17.598 19.000 0.002 0.000 0.805 110 A HN 0.477 nan 8.150 nan 0.000 0.461 111 T N -0.591 113.981 114.554 0.030 0.000 2.706 111 T HA 0.058 4.407 4.350 -0.001 0.000 0.255 111 T C 2.521 177.173 174.700 -0.079 0.000 1.048 111 T CA 2.402 64.511 62.100 0.015 0.000 1.153 111 T CB -0.306 68.645 68.868 0.139 0.000 0.865 111 T HN 0.670 nan 8.240 nan 0.000 0.414 112 K N 0.645 120.909 120.400 -0.226 0.000 2.147 112 K HA -0.067 4.252 4.320 -0.001 0.000 0.205 112 K C 2.517 179.049 176.600 -0.113 0.000 1.049 112 K CA 1.497 57.626 56.287 -0.264 0.000 0.936 112 K CB -1.705 30.484 32.500 -0.517 0.000 0.722 112 K HN 0.578 nan 8.250 nan 0.000 0.446 113 c N 1.338 119.910 118.600 -0.046 0.000 2.388 113 c HA -0.125 4.445 4.570 -0.001 0.000 0.277 113 c C 2.000 176.071 174.090 -0.032 0.000 1.210 113 c CA 1.942 58.259 56.329 -0.019 0.000 1.743 113 c CB -0.986 41.531 42.510 0.010 0.000 2.047 113 c HN 0.635 nan 8.230 nan 0.000 0.458 114 T N 1.490 116.026 114.554 -0.029 0.000 3.624 114 T HA 0.418 4.768 4.350 -0.001 0.000 0.231 114 T C -0.083 174.596 174.700 -0.034 0.000 0.865 114 T CA 0.290 62.373 62.100 -0.028 0.000 0.926 114 T CB -0.702 68.153 68.868 -0.022 0.000 1.189 114 T HN 0.510 nan 8.240 nan 0.000 0.640 115 L N 0.098 121.295 121.223 -0.044 0.000 2.322 115 L HA 0.894 5.233 4.340 -0.001 0.000 0.252 115 L C -0.151 176.691 176.870 -0.046 0.000 1.055 115 L CA -1.021 53.791 54.840 -0.047 0.000 0.849 115 L CB 2.059 44.079 42.059 -0.064 0.000 1.446 115 L HN 0.345 nan 8.230 nan 0.000 0.416 116 E N -0.915 119.258 120.200 -0.044 0.000 2.720 116 E HA 0.432 4.781 4.350 -0.001 0.000 0.298 116 E C 0.054 176.635 176.600 -0.033 0.000 1.150 116 E CA -0.061 56.315 56.400 -0.040 0.000 0.921 116 E CB 0.290 29.970 29.700 -0.033 0.000 1.164 116 E HN 1.456 nan 8.360 nan 0.000 0.447 117 G N 1.415 110.195 108.800 -0.032 0.000 2.305 117 G HA2 0.066 4.025 3.960 -0.001 0.000 0.287 117 G HA3 0.066 4.025 3.960 -0.001 0.000 0.287 117 G C 0.607 175.495 174.900 -0.021 0.000 1.036 117 G CA 1.332 46.417 45.100 -0.024 0.000 0.887 117 G HN 2.007 nan 8.290 nan 0.000 0.505 118 T N -4.601 109.939 114.554 -0.023 0.000 2.936 118 T HA 0.816 5.166 4.350 -0.001 0.000 0.282 118 T C 1.150 175.842 174.700 -0.014 0.000 1.003 118 T CA 0.596 62.686 62.100 -0.017 0.000 1.005 118 T CB 1.902 70.760 68.868 -0.017 0.000 1.097 118 T HN 0.981 nan 8.240 nan 0.000 0.532 119 K N -0.509 119.887 120.400 -0.008 0.000 2.335 119 K HA 0.444 4.764 4.320 -0.001 0.000 0.195 119 K C 2.272 178.872 176.600 -0.000 0.000 1.058 119 K CA 0.774 57.058 56.287 -0.004 0.000 0.988 119 K CB -1.114 31.385 32.500 -0.002 0.000 0.880 119 K HN 0.789 nan 8.250 nan 0.000 0.513 120 K N 0.729 121.130 120.400 0.002 0.000 2.459 120 K HA 0.249 4.568 4.320 -0.001 0.000 0.193 120 K C 2.148 178.754 176.600 0.010 0.000 1.030 120 K CA 1.004 57.296 56.287 0.008 0.000 1.026 120 K CB -0.407 32.099 32.500 0.010 0.000 0.809 120 K HN 0.516 nan 8.250 nan 0.000 0.504 121 G N -1.709 107.090 108.800 -0.002 0.000 2.762 121 G HA2 0.197 4.157 3.960 -0.001 0.000 0.209 121 G HA3 0.197 4.157 3.960 -0.001 0.000 0.209 121 G C 1.601 176.489 174.900 -0.021 0.000 1.134 121 G CA 1.146 46.239 45.100 -0.011 0.000 0.781 121 G HN 0.769 nan 8.290 nan 0.000 0.528 122 H N -0.107 118.952 119.070 -0.017 0.000 2.387 122 H HA 0.237 4.793 4.556 -0.001 0.000 0.299 122 H C 2.220 177.548 175.328 -0.001 0.000 1.090 122 H CA 2.175 58.212 56.048 -0.019 0.000 1.332 122 H CB -0.373 29.382 29.762 -0.012 0.000 1.386 122 H HN 0.554 nan 8.280 nan 0.000 0.516 123 K N 0.304 120.712 120.400 0.013 0.000 2.596 123 K HA 0.634 4.953 4.320 -0.001 0.000 0.211 123 K C 0.106 176.737 176.600 0.052 0.000 1.046 123 K CA 0.518 56.823 56.287 0.030 0.000 1.202 123 K CB -0.759 31.756 32.500 0.024 0.000 0.925 123 K HN 0.610 nan 8.250 nan 0.000 0.486 124 L N 0.794 122.050 121.223 0.055 0.000 2.406 124 L HA 0.583 4.922 4.340 -0.001 0.000 0.270 124 L C -1.471 175.484 176.870 0.142 0.000 0.982 124 L CA -0.635 54.261 54.840 0.093 0.000 0.843 124 L CB 1.764 43.867 42.059 0.072 0.000 1.225 124 L HN 0.407 nan 8.230 nan 0.000 0.412 125 H N 3.619 122.753 119.070 0.106 0.000 2.980 125 H HA 0.455 5.011 4.556 -0.001 0.000 0.367 125 H C -1.338 174.011 175.328 0.034 0.000 1.206 125 H CA -0.874 55.255 56.048 0.135 0.000 1.126 125 H CB 2.167 31.983 29.762 0.090 0.000 1.838 125 H HN 0.599 nan 8.280 nan 0.000 0.552 126 L N 2.930 124.256 121.223 0.171 0.000 2.565 126 L HA 0.134 4.474 4.340 -0.001 0.000 0.275 126 L C 0.817 177.491 176.870 -0.326 0.000 1.137 126 L CA 0.448 55.005 54.840 -0.473 0.000 0.915 126 L CB -0.394 40.923 42.059 -1.236 0.000 1.232 126 L HN 0.625 nan 8.230 nan 0.000 0.473 127 D N 3.721 123.973 120.400 -0.246 0.000 2.162 127 D HA 0.003 4.642 4.640 -0.001 0.000 0.203 127 D C -0.364 175.974 176.300 0.062 0.000 0.967 127 D CA 1.811 55.772 54.000 -0.064 0.000 0.840 127 D CB 0.210 41.023 40.800 0.022 0.000 0.972 127 D HN 0.684 nan 8.370 nan 0.000 0.482 128 Y N -3.018 117.212 120.300 -0.117 0.000 2.841 128 Y HA 0.302 4.852 4.550 -0.001 0.000 0.373 128 Y C -1.158 174.699 175.900 -0.072 0.000 1.170 128 Y CA -1.556 56.497 58.100 -0.078 0.000 1.196 128 Y CB -0.092 38.348 38.460 -0.034 0.000 1.433 128 Y HN -0.209 nan 8.280 nan 0.000 0.479 129 I N 2.200 122.868 120.570 0.163 0.000 2.945 129 I HA 0.698 4.868 4.170 -0.001 0.000 0.292 129 I C 0.831 177.075 176.117 0.213 0.000 1.093 129 I CA 1.667 63.026 61.300 0.098 0.000 1.336 129 I CB 0.784 38.845 38.000 0.101 0.000 1.435 129 I HN 1.430 nan 8.210 nan 0.000 0.593 130 G N 4.918 113.796 108.800 0.129 0.000 2.712 130 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.683 130 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.683 130 G C -2.992 171.952 174.900 0.074 0.000 1.320 130 G CA -0.577 44.614 45.100 0.151 0.000 0.847 130 G HN 0.599 nan 8.290 nan 0.000 0.553 131 P HA 0.496 nan 4.420 nan 0.000 0.284 131 P C -0.067 177.288 177.300 0.092 0.000 1.292 131 P CA -0.604 62.522 63.100 0.043 0.000 0.800 131 P CB 1.102 32.829 31.700 0.045 0.000 1.188 132 c N 1.226 119.865 118.600 0.065 0.000 2.442 132 c HA 0.303 4.872 4.570 -0.001 0.000 0.362 132 c C 1.041 175.227 174.090 0.161 0.000 1.242 132 c CA 0.194 56.596 56.329 0.121 0.000 1.741 132 c CB -1.945 40.610 42.510 0.074 0.000 2.378 132 c HN 0.491 nan 8.230 nan 0.000 0.549 133 K N 2.924 123.457 120.400 0.221 0.000 2.352 133 K HA 0.582 4.901 4.320 -0.001 0.000 0.240 133 K C -0.702 176.009 176.600 0.185 0.000 1.017 133 K CA -0.736 55.654 56.287 0.172 0.000 0.851 133 K CB 0.854 33.433 32.500 0.133 0.000 1.261 133 K HN 0.431 nan 8.250 nan 0.000 0.451 134 Y N 1.524 121.852 120.300 0.046 0.000 2.497 134 Y HA 0.306 4.856 4.550 -0.001 0.000 0.334 134 Y C -0.705 175.195 175.900 -0.000 0.000 1.199 134 Y CA -0.266 57.849 58.100 0.025 0.000 1.425 134 Y CB 0.524 38.988 38.460 0.006 0.000 1.291 134 Y HN 0.464 nan 8.280 nan 0.000 0.562 135 I N 8.997 129.134 120.570 -0.722 0.000 2.410 135 I HA 0.296 4.466 4.170 -0.001 0.000 0.286 135 I C -2.129 173.388 176.117 -1.000 0.000 1.009 135 I CA -2.241 58.668 61.300 -0.653 0.000 1.111 135 I CB 1.728 39.527 38.000 -0.335 0.000 1.262 135 I HN 0.562 nan 8.210 nan 0.000 0.443 136 P HA 0.192 nan 4.420 nan 0.000 0.272 136 P C -2.626 174.553 177.300 -0.203 0.000 1.230 136 P CA -1.252 61.568 63.100 -0.466 0.000 0.788 136 P CB -0.274 31.221 31.700 -0.340 0.000 0.949 137 P HA 0.024 nan 4.420 nan 0.000 0.275 137 P C -0.202 177.143 177.300 0.075 0.000 1.227 137 P CA -0.186 62.913 63.100 -0.002 0.000 0.781 137 P CB 0.450 32.160 31.700 0.018 0.000 0.906 138 c N 5.877 124.490 118.600 0.022 0.000 2.459 138 c HA 0.201 4.771 4.570 -0.001 0.000 0.358 138 c C 0.931 175.005 174.090 -0.027 0.000 1.162 138 c CA -0.522 55.789 56.329 -0.031 0.000 1.559 138 c CB -2.464 39.930 42.510 -0.194 0.000 2.132 138 c HN 0.425 nan 8.230 nan 0.000 0.536 139 L N 5.611 126.845 121.223 0.019 0.000 2.461 139 L HA 0.121 4.461 4.340 -0.001 0.000 0.272 139 L C 1.394 178.256 176.870 -0.013 0.000 1.197 139 L CA -0.039 54.806 54.840 0.008 0.000 0.836 139 L CB 0.508 42.584 42.059 0.028 0.000 1.105 139 L HN 0.594 nan 8.230 nan 0.000 0.477 140 D N 0.061 120.453 120.400 -0.013 0.000 2.149 140 D HA -0.177 4.463 4.640 -0.001 0.000 0.198 140 D C 2.163 178.459 176.300 -0.008 0.000 0.990 140 D CA 1.613 55.602 54.000 -0.017 0.000 0.839 140 D CB 0.020 40.813 40.800 -0.013 0.000 0.948 140 D HN 0.700 nan 8.370 nan 0.000 0.460 141 S N 0.505 116.207 115.700 0.002 0.000 2.374 141 S HA -0.240 4.229 4.470 -0.001 0.000 0.227 141 S C 1.783 176.392 174.600 0.014 0.000 1.037 141 S CA 1.270 59.476 58.200 0.010 0.000 1.024 141 S CB -0.346 62.863 63.200 0.015 0.000 0.861 141 S HN 0.346 nan 8.310 nan 0.000 0.456 142 E N 0.732 120.939 120.200 0.012 0.000 2.122 142 E HA 0.072 4.422 4.350 -0.001 0.000 0.190 142 E C 1.992 178.590 176.600 -0.004 0.000 0.977 142 E CA 0.850 57.260 56.400 0.016 0.000 0.820 142 E CB -0.293 29.419 29.700 0.021 0.000 0.770 142 E HN 0.539 nan 8.360 nan 0.000 0.462 143 L N 0.832 122.024 121.223 -0.052 0.000 2.549 143 L HA -0.030 4.310 4.340 -0.001 0.000 0.229 143 L C 1.646 178.529 176.870 0.022 0.000 1.158 143 L CA 1.416 56.205 54.840 -0.085 0.000 0.842 143 L CB -0.077 41.916 42.059 -0.111 0.000 0.952 143 L HN -0.049 nan 8.230 nan 0.000 0.452 144 T N -0.876 113.697 114.554 0.033 0.000 2.980 144 T HA -0.048 4.301 4.350 -0.001 0.000 0.239 144 T C 1.374 176.108 174.700 0.057 0.000 1.011 144 T CA 0.827 62.953 62.100 0.043 0.000 1.171 144 T CB -0.015 68.865 68.868 0.020 0.000 0.873 144 T HN 0.408 nan 8.240 nan 0.000 0.431 145 E N 0.861 121.086 120.200 0.042 0.000 2.483 145 E HA -0.146 4.203 4.350 -0.001 0.000 0.205 145 E C 1.231 177.840 176.600 0.016 0.000 1.075 145 E CA 0.819 57.233 56.400 0.023 0.000 0.889 145 E CB -0.624 29.089 29.700 0.022 0.000 0.816 145 E HN 0.559 nan 8.360 nan 0.000 0.567 146 F N 0.004 119.875 119.950 -0.132 0.000 2.298 146 F HA 0.268 4.795 4.527 -0.001 0.000 0.282 146 F C -1.118 174.509 175.800 -0.289 0.000 1.045 146 F CA -0.289 57.573 58.000 -0.230 0.000 1.280 146 F CB -0.577 38.255 39.000 -0.280 0.000 1.114 146 F HN 0.038 nan 8.300 nan 0.000 0.546 147 P HA -0.176 nan 4.420 nan 0.000 0.217 147 P C 1.802 178.996 177.300 -0.176 0.000 1.148 147 P CA 1.807 64.824 63.100 -0.137 0.000 0.828 147 P CB -0.146 31.593 31.700 0.064 0.000 0.783 148 L N -1.495 119.623 121.223 -0.174 0.000 2.141 148 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 148 L C 2.618 179.314 176.870 -0.290 0.000 1.094 148 L CA 1.493 56.200 54.840 -0.220 0.000 0.763 148 L CB -0.609 41.380 42.059 -0.118 0.000 0.908 148 L HN -0.095 nan 8.230 nan 0.000 0.437 149 R N -0.515 119.784 120.500 -0.335 0.000 2.057 149 R HA -0.092 4.247 4.340 -0.001 0.000 0.229 149 R C 2.344 178.423 176.300 -0.368 0.000 1.136 149 R CA 1.397 57.289 56.100 -0.347 0.000 0.952 149 R CB -0.360 29.701 30.300 -0.399 0.000 0.848 149 R HN 0.254 nan 8.270 nan 0.000 0.430 150 M N 1.512 120.766 119.600 -0.576 0.000 2.080 150 M HA -0.232 4.248 4.480 -0.001 0.000 0.260 150 M C 2.333 178.553 176.300 -0.132 0.000 1.068 150 M CA 1.859 56.951 55.300 -0.346 0.000 1.109 150 M CB -0.103 32.215 32.600 -0.470 0.000 1.342 150 M HN 0.034 nan 8.290 nan 0.000 0.405 151 R N -0.765 119.563 120.500 -0.287 0.000 2.152 151 R HA -0.159 4.181 4.340 -0.001 0.000 0.232 151 R C 1.670 177.759 176.300 -0.352 0.000 1.117 151 R CA 1.735 57.586 56.100 -0.417 0.000 0.981 151 R CB -0.873 29.075 30.300 -0.586 0.000 0.870 151 R HN 0.391 nan 8.270 nan 0.000 0.451 152 D N 0.524 120.737 120.400 -0.312 0.000 2.097 152 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 152 D C 1.503 177.827 176.300 0.040 0.000 0.984 152 D CA 1.009 54.991 54.000 -0.030 0.000 0.826 152 D CB -0.292 40.495 40.800 -0.021 0.000 0.973 152 D HN 0.392 nan 8.370 nan 0.000 0.460 153 W N 1.686 122.891 121.300 -0.158 0.000 2.342 153 W HA -0.132 4.527 4.660 -0.001 0.000 0.297 153 W C 2.007 178.476 176.519 -0.083 0.000 1.213 153 W CA 1.099 58.373 57.345 -0.119 0.000 1.251 153 W CB -0.592 28.777 29.460 -0.151 0.000 1.136 153 W HN -0.049 nan 8.180 nan 0.000 0.526 154 L N 1.299 122.342 121.223 -0.301 0.000 1.989 154 L HA -0.263 4.077 4.340 -0.001 0.000 0.211 154 L C 2.977 179.630 176.870 -0.361 0.000 1.071 154 L CA 2.617 57.192 54.840 -0.442 0.000 0.749 154 L CB -1.812 40.107 42.059 -0.234 0.000 0.890 154 L HN 0.046 nan 8.230 nan 0.000 0.431 155 K N 0.355 120.652 120.400 -0.171 0.000 2.052 155 K HA -0.294 4.026 4.320 -0.001 0.000 0.215 155 K C 1.760 178.234 176.600 -0.211 0.000 1.053 155 K CA 2.369 58.578 56.287 -0.131 0.000 0.934 155 K CB -1.487 31.022 32.500 0.015 0.000 0.717 155 K HN 0.448 nan 8.250 nan 0.000 0.450 156 N N 0.431 119.008 118.700 -0.205 0.000 2.084 156 N HA -0.096 4.644 4.740 -0.001 0.000 0.190 156 N C 2.017 177.357 175.510 -0.284 0.000 1.030 156 N CA 1.675 54.607 53.050 -0.197 0.000 0.849 156 N CB -0.758 37.666 38.487 -0.106 0.000 1.012 156 N HN 0.240 nan 8.380 nan 0.000 0.423 157 V N 2.020 121.640 119.914 -0.490 0.000 2.278 157 V HA -0.240 3.880 4.120 -0.001 0.000 0.251 157 V C 2.434 178.266 176.094 -0.437 0.000 1.062 157 V CA 1.437 63.421 62.300 -0.527 0.000 1.038 157 V CB -0.657 30.671 31.823 -0.825 0.000 0.646 157 V HN 0.218 nan 8.190 nan 0.000 0.447 158 L N -0.675 120.247 121.223 -0.503 0.000 1.994 158 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 158 L C 2.468 179.175 176.870 -0.271 0.000 1.071 158 L CA 1.425 55.946 54.840 -0.531 0.000 0.745 158 L CB -0.665 41.053 42.059 -0.568 0.000 0.892 158 L HN 0.179 nan 8.230 nan 0.000 0.431 159 V N -0.237 119.557 119.914 -0.200 0.000 2.332 159 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 159 V C 2.491 178.562 176.094 -0.038 0.000 1.055 159 V CA 2.245 64.482 62.300 -0.104 0.000 1.038 159 V CB -1.217 30.512 31.823 -0.156 0.000 0.651 159 V HN 0.684 nan 8.190 nan 0.000 0.450 160 T N -2.369 112.134 114.554 -0.084 0.000 3.139 160 T HA 0.008 4.358 4.350 -0.001 0.000 0.267 160 T C 1.448 176.132 174.700 -0.027 0.000 1.164 160 T CA 0.995 63.072 62.100 -0.040 0.000 1.075 160 T CB -0.189 68.652 68.868 -0.046 0.000 0.904 160 T HN 0.393 nan 8.240 nan 0.000 0.540 161 L N -1.664 119.532 121.223 -0.045 0.000 2.433 161 L HA 0.277 4.616 4.340 -0.001 0.000 0.200 161 L C 2.216 179.099 176.870 0.021 0.000 1.059 161 L CA 0.107 54.922 54.840 -0.042 0.000 0.835 161 L CB -0.422 41.553 42.059 -0.140 0.000 1.076 161 L HN 0.131 nan 8.230 nan 0.000 0.481 162 Y N 1.823 122.070 120.300 -0.089 0.000 2.172 162 Y HA -0.406 4.143 4.550 -0.001 0.000 0.280 162 Y C 2.265 178.149 175.900 -0.027 0.000 1.209 162 Y CA 2.312 60.384 58.100 -0.047 0.000 1.171 162 Y CB 0.020 38.466 38.460 -0.024 0.000 0.965 162 Y HN 0.256 nan 8.280 nan 0.000 0.520 163 E N -0.361 119.967 120.200 0.213 0.000 2.046 163 E HA -0.165 4.185 4.350 -0.001 0.000 0.190 163 E C 2.231 178.845 176.600 0.024 0.000 0.982 163 E CA 1.188 57.666 56.400 0.130 0.000 0.800 163 E CB -0.180 29.592 29.700 0.119 0.000 0.756 163 E HN 0.528 nan 8.360 nan 0.000 0.449 164 R N 0.949 121.458 120.500 0.014 0.000 2.193 164 R HA -0.019 4.321 4.340 -0.001 0.000 0.213 164 R C 0.439 176.725 176.300 -0.023 0.000 1.055 164 R CA 0.365 56.465 56.100 -0.001 0.000 0.995 164 R CB -0.098 30.207 30.300 0.008 0.000 0.893 164 R HN 0.041 nan 8.270 nan 0.000 0.459 165 D N 2.058 122.428 120.400 -0.050 0.000 2.363 165 D HA -0.037 4.603 4.640 -0.001 0.000 0.263 165 D C -0.817 175.430 176.300 -0.088 0.000 1.258 165 D CA 0.517 54.477 54.000 -0.067 0.000 0.907 165 D CB 0.498 41.242 40.800 -0.093 0.000 1.107 165 D HN 0.008 nan 8.370 nan 0.000 0.495 166 E N 3.524 123.691 120.200 -0.055 0.000 2.489 166 E HA 0.175 4.525 4.350 -0.001 0.000 0.232 166 E C -1.130 175.446 176.600 -0.041 0.000 0.990 166 E CA -0.545 55.823 56.400 -0.054 0.000 0.768 166 E CB 0.172 29.852 29.700 -0.035 0.000 1.270 166 E HN 0.404 nan 8.360 nan 0.000 0.423 167 D N 3.175 123.544 120.400 -0.051 0.000 2.945 167 D HA -0.143 4.496 4.640 -0.001 0.000 0.237 167 D C -0.493 175.792 176.300 -0.024 0.000 1.025 167 D CA 0.411 54.390 54.000 -0.036 0.000 0.848 167 D CB -1.424 39.363 40.800 -0.023 0.000 1.010 167 D HN 0.884 nan 8.370 nan 0.000 0.428 168 N N -0.435 118.246 118.700 -0.032 0.000 2.644 168 N HA -0.343 4.396 4.740 -0.001 0.000 0.248 168 N C 0.910 176.425 175.510 0.009 0.000 1.150 168 N CA 1.119 54.161 53.050 -0.012 0.000 0.727 168 N CB -1.036 37.448 38.487 -0.006 0.000 1.091 168 N HN 0.672 nan 8.380 nan 0.000 0.556 169 N N -0.009 118.694 118.700 0.006 0.000 2.446 169 N HA 0.061 4.801 4.740 -0.001 0.000 0.179 169 N C 1.292 176.825 175.510 0.039 0.000 1.054 169 N CA 0.540 53.603 53.050 0.022 0.000 0.905 169 N CB 0.168 38.665 38.487 0.016 0.000 0.973 169 N HN 0.335 nan 8.380 nan 0.000 0.448 170 L N -0.909 120.335 121.223 0.034 0.000 2.694 170 L HA 0.407 4.747 4.340 -0.001 0.000 0.228 170 L C 0.058 176.973 176.870 0.076 0.000 1.048 170 L CA 0.053 54.926 54.840 0.056 0.000 0.887 170 L CB 0.422 42.494 42.059 0.022 0.000 1.265 170 L HN 0.060 nan 8.230 nan 0.000 0.492 171 L N -0.221 121.025 121.223 0.039 0.000 2.401 171 L HA 0.385 4.725 4.340 -0.001 0.000 0.266 171 L C 0.479 177.378 176.870 0.049 0.000 0.991 171 L CA -0.523 54.353 54.840 0.061 0.000 0.818 171 L CB 2.185 44.254 42.059 0.017 0.000 1.321 171 L HN 0.108 nan 8.230 nan 0.000 0.413 172 T N -1.662 112.939 114.554 0.079 0.000 2.905 172 T HA -0.079 4.271 4.350 -0.001 0.000 0.400 172 T C 0.852 175.557 174.700 0.009 0.000 1.098 172 T CA 0.537 62.664 62.100 0.044 0.000 1.095 172 T CB 0.724 69.624 68.868 0.053 0.000 1.281 172 T HN 0.696 nan 8.240 nan 0.000 0.515 173 E N -0.081 120.116 120.200 -0.005 0.000 2.166 173 E HA 0.154 4.504 4.350 -0.001 0.000 0.192 173 E C 2.607 179.191 176.600 -0.027 0.000 0.967 173 E CA 1.471 57.857 56.400 -0.024 0.000 0.840 173 E CB -0.732 28.953 29.700 -0.025 0.000 0.795 173 E HN 0.746 nan 8.360 nan 0.000 0.470 174 K N 0.974 121.358 120.400 -0.027 0.000 2.009 174 K HA -0.218 4.102 4.320 -0.001 0.000 0.210 174 K C 2.116 178.658 176.600 -0.095 0.000 1.049 174 K CA 2.000 58.253 56.287 -0.057 0.000 0.929 174 K CB -1.141 31.325 32.500 -0.056 0.000 0.714 174 K HN 0.340 nan 8.250 nan 0.000 0.440 175 Q N -0.269 119.485 119.800 -0.077 0.000 2.002 175 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 175 Q C 2.434 178.431 176.000 -0.004 0.000 0.988 175 Q CA 1.762 57.501 55.803 -0.107 0.000 0.843 175 Q CB -0.216 28.604 28.738 0.137 0.000 0.908 175 Q HN 0.587 nan 8.270 nan 0.000 0.420 176 K N 0.264 120.687 120.400 0.038 0.000 2.374 176 K HA -0.195 4.125 4.320 -0.001 0.000 0.202 176 K C 1.107 177.788 176.600 0.135 0.000 1.044 176 K CA 0.888 57.215 56.287 0.066 0.000 0.933 176 K CB 0.086 32.538 32.500 -0.080 0.000 0.745 176 K HN 0.057 nan 8.250 nan 0.000 0.474 177 L N -1.488 119.757 121.223 0.037 0.000 2.693 177 L HA 0.110 4.450 4.340 -0.001 0.000 0.235 177 L C 2.261 179.116 176.870 -0.025 0.000 1.127 177 L CA 0.542 55.400 54.840 0.029 0.000 0.914 177 L CB 0.471 42.525 42.059 -0.009 0.000 1.193 177 L HN -0.005 nan 8.230 nan 0.000 0.502 178 R N -0.921 119.525 120.500 -0.090 0.000 2.156 178 R HA 0.170 4.509 4.340 -0.001 0.000 0.207 178 R C 1.891 178.177 176.300 -0.023 0.000 1.040 178 R CA 1.382 57.388 56.100 -0.156 0.000 1.013 178 R CB -1.173 28.840 30.300 -0.478 0.000 0.931 178 R HN 0.146 nan 8.270 nan 0.000 0.465 179 V N 1.393 121.350 119.914 0.072 0.000 2.379 179 V HA -0.135 3.985 4.120 -0.001 0.000 0.245 179 V C 3.200 179.279 176.094 -0.025 0.000 1.044 179 V CA 2.327 64.684 62.300 0.095 0.000 1.036 179 V CB -0.573 31.377 31.823 0.211 0.000 0.664 179 V HN 0.737 nan 8.190 nan 0.000 0.453 180 K N 0.875 121.305 120.400 0.050 0.000 2.001 180 K HA -0.272 4.047 4.320 -0.001 0.000 0.214 180 K C 2.331 178.911 176.600 -0.034 0.000 1.050 180 K CA 2.573 58.854 56.287 -0.010 0.000 0.934 180 K CB -1.400 31.176 32.500 0.127 0.000 0.718 180 K HN 0.586 nan 8.250 nan 0.000 0.443 181 K N 0.464 120.857 120.400 -0.013 0.000 2.442 181 K HA 0.258 4.578 4.320 -0.001 0.000 0.198 181 K C 2.043 178.630 176.600 -0.022 0.000 1.042 181 K CA 1.334 57.609 56.287 -0.020 0.000 0.958 181 K CB -0.488 31.997 32.500 -0.025 0.000 0.766 181 K HN 0.577 nan 8.250 nan 0.000 0.474 182 I N -0.889 119.668 120.570 -0.021 0.000 2.927 182 I HA -0.054 4.116 4.170 -0.001 0.000 0.268 182 I C 2.531 178.617 176.117 -0.051 0.000 1.153 182 I CA 0.228 61.506 61.300 -0.036 0.000 1.459 182 I CB -0.001 37.989 38.000 -0.016 0.000 1.149 182 I HN 0.522 nan 8.210 nan 0.000 0.443 183 H N 2.690 121.654 119.070 -0.176 0.000 2.419 183 H HA -0.141 4.414 4.556 -0.001 0.000 0.297 183 H C 0.825 176.065 175.328 -0.147 0.000 1.044 183 H CA 1.876 57.799 56.048 -0.208 0.000 1.178 183 H CB -0.477 29.077 29.762 -0.345 0.000 1.407 183 H HN 0.222 nan 8.280 nan 0.000 0.574 184 E N 2.280 122.627 120.200 0.245 0.000 3.160 184 E HA -0.131 4.218 4.350 -0.001 0.000 0.219 184 E C -0.505 176.125 176.600 0.050 0.000 1.126 184 E CA 0.824 57.297 56.400 0.121 0.000 0.915 184 E CB -1.639 28.060 29.700 -0.001 0.000 0.985 184 E HN 0.525 nan 8.360 nan 0.000 0.536 185 N N 1.005 119.729 118.700 0.039 0.000 2.827 185 N HA 0.288 5.028 4.740 -0.001 0.000 0.240 185 N C -0.129 175.366 175.510 -0.025 0.000 1.352 185 N CA 0.456 53.496 53.050 -0.017 0.000 0.760 185 N CB 1.398 39.852 38.487 -0.054 0.000 1.426 185 N HN 0.638 nan 8.380 nan 0.000 0.561 186 E N 0.198 120.392 120.200 -0.010 0.000 2.311 186 E HA 0.233 4.582 4.350 -0.001 0.000 0.198 186 E C 0.910 177.501 176.600 -0.016 0.000 1.115 186 E CA -0.206 56.187 56.400 -0.012 0.000 1.140 186 E CB -0.225 29.473 29.700 -0.003 0.000 1.204 186 E HN 0.684 nan 8.360 nan 0.000 0.446 207 Y N 2.250 122.556 120.300 0.009 0.000 2.221 207 Y HA -0.231 4.319 4.550 -0.001 0.000 0.280 207 Y C 1.331 177.208 175.900 -0.038 0.000 1.225 207 Y CA 2.079 60.220 58.100 0.068 0.000 1.191 207 Y CB -0.161 38.360 38.460 0.101 0.000 0.964 207 Y HN 0.545 nan 8.280 nan 0.000 0.530 208 N N 0.273 119.059 118.700 0.144 0.000 2.523 208 N HA -0.039 4.700 4.740 -0.001 0.000 0.208 208 N C 0.927 176.408 175.510 -0.047 0.000 1.313 208 N CA 1.276 54.378 53.050 0.086 0.000 0.853 208 N CB -0.365 38.152 38.487 0.051 0.000 1.090 208 N HN 0.727 nan 8.380 nan 0.000 0.463 209 M N -3.541 115.941 119.600 -0.196 0.000 2.463 209 M HA 0.191 4.670 4.480 -0.001 0.000 0.201 209 M C 1.014 177.234 176.300 -0.132 0.000 1.799 209 M CA -0.087 55.076 55.300 -0.228 0.000 1.094 209 M CB -0.164 32.169 32.600 -0.445 0.000 1.408 209 M HN -0.263 nan 8.290 nan 0.000 0.581 210 Y N 3.645 123.901 120.300 -0.073 0.000 2.172 210 Y HA -0.257 4.293 4.550 -0.001 0.000 0.280 210 Y C 2.547 178.410 175.900 -0.062 0.000 1.209 210 Y CA 1.890 59.918 58.100 -0.120 0.000 1.171 210 Y CB -1.768 36.571 38.460 -0.203 0.000 0.965 210 Y HN 0.411 nan 8.280 nan 0.000 0.520 211 I N -2.245 118.383 120.570 0.097 0.000 2.103 211 I HA -0.405 3.764 4.170 -0.001 0.000 0.241 211 I C 2.325 178.656 176.117 0.357 0.000 1.036 211 I CA 2.245 63.661 61.300 0.194 0.000 1.300 211 I CB -1.187 36.918 38.000 0.175 0.000 1.010 211 I HN 0.143 nan 8.210 nan 0.000 0.406 212 F N 3.063 123.086 119.950 0.121 0.000 2.031 212 F HA 0.020 4.547 4.527 -0.001 0.000 0.295 212 F C -0.386 175.555 175.800 0.235 0.000 1.133 212 F CA 0.804 58.890 58.000 0.144 0.000 1.188 212 F CB -2.202 36.834 39.000 0.059 0.000 0.974 212 F HN -0.028 nan 8.300 nan 0.000 0.473 213 P HA -0.280 nan 4.420 nan 0.000 0.209 213 P C 2.189 179.503 177.300 0.023 0.000 1.080 213 P CA 3.048 66.013 63.100 -0.225 0.000 0.971 213 P CB -0.389 31.249 31.700 -0.104 0.000 0.768 214 V N -0.821 119.101 119.914 0.013 0.000 2.233 214 V HA -0.380 3.739 4.120 -0.001 0.000 0.256 214 V C 2.392 178.710 176.094 0.373 0.000 1.069 214 V CA 2.401 64.717 62.300 0.025 0.000 1.054 214 V CB -1.607 30.132 31.823 -0.141 0.000 0.664 214 V HN 0.285 nan 8.190 nan 0.000 0.453 215 H N -2.104 117.148 119.070 0.303 0.000 2.257 215 H HA -0.309 4.246 4.556 -0.001 0.000 0.292 215 H C 2.075 177.545 175.328 0.237 0.000 1.075 215 H CA 2.749 58.971 56.048 0.291 0.000 1.212 215 H CB -0.624 29.310 29.762 0.286 0.000 1.354 215 H HN 0.676 nan 8.280 nan 0.000 0.497 216 W N 2.243 123.615 121.300 0.119 0.000 2.290 216 W HA -0.330 4.330 4.660 -0.000 0.000 0.311 216 W C 2.793 179.304 176.519 -0.012 0.000 1.238 216 W CA 2.542 59.862 57.345 -0.042 0.000 1.255 216 W CB -0.362 28.769 29.460 -0.549 0.000 1.145 216 W HN 0.224 nan 8.180 nan 0.000 0.506 217 Q N -0.046 119.731 119.800 -0.038 0.000 2.030 217 Q HA -0.274 4.066 4.340 -0.001 0.000 0.204 217 Q C 2.241 178.007 176.000 -0.389 0.000 0.986 217 Q CA 2.518 58.135 55.803 -0.311 0.000 0.843 217 Q CB -1.451 27.437 28.738 0.250 0.000 0.904 217 Q HN 0.486 nan 8.270 nan 0.000 0.420 218 F N 0.207 119.920 119.950 -0.395 0.000 2.120 218 F HA -0.155 4.371 4.527 -0.001 0.000 0.300 218 F C 1.842 177.320 175.800 -0.536 0.000 1.095 218 F CA 1.845 59.367 58.000 -0.797 0.000 1.249 218 F CB -0.688 37.767 39.000 -0.908 0.000 0.995 218 F HN 0.241 nan 8.300 nan 0.000 0.480 219 G N -0.070 108.668 108.800 -0.104 0.000 2.628 219 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.217 219 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.217 219 G C 1.405 176.102 174.900 -0.338 0.000 1.240 219 G CA 1.029 46.042 45.100 -0.144 0.000 0.792 219 G HN 0.355 nan 8.290 nan 0.000 0.593 220 Q N 0.140 119.608 119.800 -0.553 0.000 2.197 220 Q HA -0.116 4.224 4.340 -0.001 0.000 0.211 220 Q C 2.676 178.429 176.000 -0.411 0.000 0.993 220 Q CA 1.056 56.550 55.803 -0.514 0.000 0.883 220 Q CB -0.521 27.775 28.738 -0.735 0.000 0.916 220 Q HN 0.545 nan 8.270 nan 0.000 0.418 221 L N 0.277 121.199 121.223 -0.501 0.000 1.984 221 L HA -0.055 4.285 4.340 -0.001 0.000 0.207 221 L C 0.914 177.506 176.870 -0.463 0.000 1.111 221 L CA 0.276 54.823 54.840 -0.490 0.000 0.770 221 L CB -0.878 40.789 42.059 -0.653 0.000 0.900 221 L HN 0.188 nan 8.230 nan 0.000 0.441 222 D N 0.767 120.806 120.400 -0.601 0.000 3.304 222 D HA -0.178 4.462 4.640 -0.001 0.000 0.241 222 D C 0.450 176.570 176.300 -0.300 0.000 1.310 222 D CA 1.017 54.769 54.000 -0.415 0.000 0.884 222 D CB 0.265 40.825 40.800 -0.400 0.000 1.167 222 D HN 0.299 nan 8.370 nan 0.000 0.598 223 Q N 2.036 121.635 119.800 -0.335 0.000 1.842 223 Q HA 0.011 4.350 4.340 -0.001 0.000 0.180 223 Q C -0.623 174.941 176.000 -0.727 0.000 0.751 223 Q CA -0.247 55.253 55.803 -0.505 0.000 0.861 223 Q CB 0.680 29.031 28.738 -0.645 0.000 1.223 223 Q HN 0.607 nan 8.270 nan 0.000 0.401 224 H N 0.273 119.316 119.070 -0.045 0.000 2.596 224 H HA 0.373 4.928 4.556 -0.001 0.000 0.240 224 H C -2.639 172.695 175.328 0.010 0.000 1.406 224 H CA -1.236 54.800 56.048 -0.021 0.000 1.504 224 H CB 1.416 31.160 29.762 -0.031 0.000 1.688 224 H HN 0.117 nan 8.280 nan 0.000 0.546 225 P HA 0.397 nan 4.420 nan 0.000 0.294 225 P C 0.369 177.670 177.300 0.002 0.000 1.325 225 P CA -0.948 62.176 63.100 0.041 0.000 0.978 225 P CB 1.975 33.708 31.700 0.055 0.000 1.288 226 I N 2.111 122.659 120.570 -0.037 0.000 2.872 226 I HA -0.040 4.130 4.170 -0.001 0.000 0.287 226 I C 0.494 176.631 176.117 0.034 0.000 1.197 226 I CA 1.077 62.364 61.300 -0.022 0.000 1.390 226 I CB -0.198 37.785 38.000 -0.029 0.000 1.400 226 I HN 0.509 nan 8.210 nan 0.000 0.544 227 D N 3.473 123.919 120.400 0.078 0.000 2.430 227 D HA 0.111 4.751 4.640 -0.001 0.000 0.289 227 D C 0.989 177.396 176.300 0.180 0.000 1.215 227 D CA 0.521 54.598 54.000 0.128 0.000 0.838 227 D CB 0.495 41.381 40.800 0.143 0.000 1.290 227 D HN 0.672 nan 8.370 nan 0.000 0.521 228 G N -0.387 108.505 108.800 0.154 0.000 2.179 228 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.220 228 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.220 228 G C -0.426 174.463 174.900 -0.017 0.000 0.990 228 G CA 0.073 45.210 45.100 0.061 0.000 0.646 228 G HN 0.339 nan 8.290 nan 0.000 0.517 229 Y N -0.819 119.595 120.300 0.189 0.000 2.562 229 Y HA 0.747 5.296 4.550 -0.000 0.000 0.343 229 Y C 0.458 176.417 175.900 0.099 0.000 1.025 229 Y CA -1.091 57.131 58.100 0.204 0.000 1.082 229 Y CB 1.771 40.316 38.460 0.142 0.000 1.264 229 Y HN 0.039 nan 8.280 nan 0.000 0.478 230 L N 2.867 124.229 121.223 0.231 0.000 2.324 230 L HA 0.389 4.728 4.340 -0.001 0.000 0.274 230 L C -0.187 176.669 176.870 -0.025 0.000 1.012 230 L CA -0.653 54.147 54.840 -0.067 0.000 0.859 230 L CB 0.979 42.843 42.059 -0.324 0.000 1.224 230 L HN 0.744 nan 8.230 nan 0.000 0.429 231 S N -0.410 115.255 115.700 -0.057 0.000 2.584 231 S HA 0.017 4.487 4.470 -0.001 0.000 0.270 231 S C 1.100 175.558 174.600 -0.237 0.000 1.346 231 S CA -0.280 57.742 58.200 -0.296 0.000 1.018 231 S CB 1.075 64.207 63.200 -0.112 0.000 0.899 231 S HN 0.633 nan 8.310 nan 0.000 0.542 232 H N 1.638 120.504 119.070 -0.340 0.000 2.353 232 H HA -0.064 4.491 4.556 -0.001 0.000 0.298 232 H C 1.969 177.191 175.328 -0.176 0.000 1.103 232 H CA 2.664 58.579 56.048 -0.221 0.000 1.293 232 H CB -0.658 28.997 29.762 -0.179 0.000 1.372 232 H HN 0.758 nan 8.280 nan 0.000 0.501 233 T N 0.175 114.698 114.554 -0.052 0.000 2.929 233 T HA -0.109 4.240 4.350 -0.001 0.000 0.271 233 T C 1.576 176.212 174.700 -0.107 0.000 1.085 233 T CA 1.307 63.364 62.100 -0.072 0.000 1.125 233 T CB -0.065 68.795 68.868 -0.014 0.000 0.874 233 T HN 0.512 nan 8.240 nan 0.000 0.494 234 E N 0.261 120.381 120.200 -0.133 0.000 2.358 234 E HA 0.077 4.426 4.350 -0.001 0.000 0.195 234 E C 1.830 178.284 176.600 -0.243 0.000 1.010 234 E CA 0.394 56.702 56.400 -0.154 0.000 0.856 234 E CB -0.031 29.561 29.700 -0.180 0.000 0.795 234 E HN 0.451 nan 8.360 nan 0.000 0.504 235 L N 0.190 121.229 121.223 -0.307 0.000 2.162 235 L HA 0.013 4.353 4.340 -0.001 0.000 0.205 235 L C 2.478 179.188 176.870 -0.267 0.000 1.086 235 L CA 0.526 55.133 54.840 -0.387 0.000 0.778 235 L CB -0.386 41.326 42.059 -0.578 0.000 0.928 235 L HN 0.059 nan 8.230 nan 0.000 0.446 236 A N 1.373 124.058 122.820 -0.225 0.000 1.899 236 A HA -0.274 4.045 4.320 -0.001 0.000 0.230 236 A C -0.272 177.267 177.584 -0.075 0.000 1.593 236 A CA 2.790 54.740 52.037 -0.145 0.000 0.728 236 A CB -2.373 16.547 19.000 -0.133 0.000 0.848 236 A HN 0.302 nan 8.150 nan 0.000 0.490 237 P HA -0.035 nan 4.420 nan 0.000 0.229 237 P C 1.046 178.370 177.300 0.039 0.000 1.150 237 P CA 0.923 64.022 63.100 -0.003 0.000 0.765 237 P CB 0.086 31.777 31.700 -0.015 0.000 0.783 238 L N -2.058 119.181 121.223 0.027 0.000 2.600 238 L HA 0.325 4.665 4.340 -0.001 0.000 0.213 238 L C 2.351 179.327 176.870 0.178 0.000 1.045 238 L CA 0.927 55.849 54.840 0.137 0.000 0.863 238 L CB -0.513 41.650 42.059 0.173 0.000 1.189 238 L HN -0.352 nan 8.230 nan 0.000 0.484 239 R N -0.212 120.346 120.500 0.096 0.000 2.073 239 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 239 R C 2.119 178.487 176.300 0.113 0.000 1.134 239 R CA 1.609 57.805 56.100 0.161 0.000 0.952 239 R CB -0.279 30.041 30.300 0.033 0.000 0.850 239 R HN 0.435 nan 8.270 nan 0.000 0.433 240 A N 1.748 124.613 122.820 0.075 0.000 1.851 240 A HA -0.092 4.228 4.320 -0.001 0.000 0.216 240 A C -0.582 177.081 177.584 0.131 0.000 1.195 240 A CA 1.521 53.627 52.037 0.115 0.000 0.622 240 A CB -1.561 17.470 19.000 0.050 0.000 0.831 240 A HN 0.423 nan 8.150 nan 0.000 0.444 241 P HA -0.022 nan 4.420 nan 0.000 0.239 241 P C 0.830 178.168 177.300 0.063 0.000 1.184 241 P CA 0.807 63.967 63.100 0.101 0.000 0.760 241 P CB 0.238 32.005 31.700 0.111 0.000 0.884 242 L N -1.059 120.192 121.223 0.046 0.000 2.624 242 L HA 0.267 4.607 4.340 -0.001 0.000 0.222 242 L C 2.380 179.210 176.870 -0.065 0.000 1.046 242 L CA 0.637 55.468 54.840 -0.016 0.000 0.872 242 L CB -0.729 41.353 42.059 0.038 0.000 1.190 242 L HN -0.291 nan 8.230 nan 0.000 0.487 243 I N 1.819 122.337 120.570 -0.087 0.000 2.185 243 I HA -0.221 3.948 4.170 -0.001 0.000 0.246 243 I C -0.622 175.334 176.117 -0.268 0.000 1.088 243 I CA 1.572 62.739 61.300 -0.221 0.000 1.347 243 I CB -1.395 36.374 38.000 -0.386 0.000 1.041 243 I HN 0.288 nan 8.210 nan 0.000 0.415 244 P HA -0.005 nan 4.420 nan 0.000 0.253 244 P C 0.913 178.164 177.300 -0.081 0.000 1.260 244 P CA 1.002 63.995 63.100 -0.178 0.000 0.800 244 P CB 0.341 32.004 31.700 -0.063 0.000 1.162 245 M N -1.244 118.307 119.600 -0.081 0.000 2.292 245 M HA 0.229 4.709 4.480 -0.001 0.000 0.286 245 M C -0.085 176.189 176.300 -0.044 0.000 1.002 245 M CA 0.594 55.855 55.300 -0.066 0.000 1.029 245 M CB 0.816 33.353 32.600 -0.104 0.000 1.537 245 M HN -0.150 nan 8.290 nan 0.000 0.543 246 E N 1.117 121.292 120.200 -0.041 0.000 2.829 246 E HA 0.143 4.492 4.350 -0.001 0.000 0.350 246 E C 0.439 176.955 176.600 -0.141 0.000 1.119 246 E CA -0.010 56.375 56.400 -0.026 0.000 0.764 246 E CB 0.236 29.935 29.700 -0.002 0.000 1.576 246 E HN 0.328 nan 8.360 nan 0.000 0.379 247 H N -0.935 118.033 119.070 -0.171 0.000 2.426 247 H HA -0.128 4.427 4.556 -0.001 0.000 0.298 247 H C 1.314 176.483 175.328 -0.264 0.000 1.107 247 H CA 0.974 56.890 56.048 -0.220 0.000 1.298 247 H CB -0.596 29.042 29.762 -0.207 0.000 1.377 247 H HN 0.293 nan 8.280 nan 0.000 0.519 248 c N 1.709 119.753 118.600 -0.927 0.000 2.430 248 c HA -0.057 4.513 4.570 -0.001 0.000 0.288 248 c C 2.740 176.326 174.090 -0.840 0.000 1.448 248 c CA 1.168 56.947 56.329 -0.916 0.000 1.784 248 c CB -1.421 40.365 42.510 -1.207 0.000 1.776 248 c HN 0.672 nan 8.230 nan 0.000 0.547 249 T N 0.865 115.068 114.554 -0.585 0.000 2.708 249 T HA -0.153 4.196 4.350 -0.001 0.000 0.266 249 T C 1.842 176.404 174.700 -0.230 0.000 1.037 249 T CA 2.268 64.118 62.100 -0.417 0.000 1.146 249 T CB -0.381 68.401 68.868 -0.143 0.000 0.865 249 T HN 0.639 nan 8.240 nan 0.000 0.435 250 T N 1.626 116.100 114.554 -0.134 0.000 2.746 250 T HA -0.081 4.269 4.350 -0.001 0.000 0.267 250 T C 2.033 176.722 174.700 -0.018 0.000 1.039 250 T CA 1.225 63.327 62.100 0.004 0.000 1.142 250 T CB -0.178 68.687 68.868 -0.005 0.000 0.866 250 T HN 0.244 nan 8.240 nan 0.000 0.444 251 R N 0.692 121.114 120.500 -0.130 0.000 2.082 251 R HA -0.069 4.271 4.340 -0.001 0.000 0.234 251 R C 2.093 178.296 176.300 -0.162 0.000 1.136 251 R CA 1.575 57.592 56.100 -0.139 0.000 0.935 251 R CB -0.888 29.296 30.300 -0.194 0.000 0.842 251 R HN 0.405 nan 8.270 nan 0.000 0.430 252 F N -0.152 119.526 119.950 -0.454 0.000 2.192 252 F HA -0.193 4.333 4.527 -0.001 0.000 0.301 252 F C 1.248 176.854 175.800 -0.325 0.000 1.079 252 F CA 1.366 59.067 58.000 -0.500 0.000 1.303 252 F CB -0.114 38.410 39.000 -0.793 0.000 1.024 252 F HN 0.052 nan 8.300 nan 0.000 0.494 253 F N 0.922 120.811 119.950 -0.102 0.000 2.664 253 F HA 0.034 4.561 4.527 -0.000 0.000 0.296 253 F C 2.352 178.090 175.800 -0.103 0.000 1.125 253 F CA 0.912 58.849 58.000 -0.104 0.000 1.444 253 F CB -0.730 38.311 39.000 0.069 0.000 1.114 253 F HN 0.257 nan 8.300 nan 0.000 0.576 254 E N -0.708 119.536 120.200 0.074 0.000 2.276 254 E HA -0.048 4.301 4.350 -0.001 0.000 0.193 254 E C 1.102 177.688 176.600 -0.024 0.000 0.983 254 E CA 1.177 57.612 56.400 0.058 0.000 0.861 254 E CB -0.661 29.076 29.700 0.062 0.000 0.817 254 E HN 0.290 nan 8.360 nan 0.000 0.485 255 T N -2.116 112.368 114.554 -0.117 0.000 3.287 255 T HA 0.293 4.643 4.350 -0.001 0.000 0.253 255 T C 1.030 175.580 174.700 -0.250 0.000 0.975 255 T CA -0.471 61.537 62.100 -0.153 0.000 0.912 255 T CB -0.067 68.706 68.868 -0.159 0.000 1.071 255 T HN 0.161 nan 8.240 nan 0.000 0.578 256 c N 0.656 119.120 118.600 -0.225 0.000 2.478 256 c HA 0.251 4.821 4.570 -0.001 0.000 0.397 256 c C 1.282 175.349 174.090 -0.037 0.000 1.360 256 c CA -0.045 56.147 56.329 -0.229 0.000 2.191 256 c CB -0.178 42.197 42.510 -0.226 0.000 2.654 256 c HN 0.721 nan 8.230 nan 0.000 0.548 257 D N 1.723 122.140 120.400 0.029 0.000 2.540 257 D HA 0.027 4.667 4.640 -0.001 0.000 0.237 257 D C 1.231 177.564 176.300 0.056 0.000 1.181 257 D CA 0.291 54.345 54.000 0.090 0.000 1.119 257 D CB -0.431 40.439 40.800 0.117 0.000 1.119 257 D HN 0.412 nan 8.370 nan 0.000 0.498 258 L N 1.710 122.960 121.223 0.044 0.000 1.963 258 L HA -0.235 4.105 4.340 -0.001 0.000 0.220 258 L C 2.018 178.913 176.870 0.042 0.000 1.076 258 L CA 1.924 56.780 54.840 0.027 0.000 0.772 258 L CB -0.446 41.630 42.059 0.029 0.000 0.892 258 L HN 0.488 nan 8.230 nan 0.000 0.435 259 D N -1.016 119.422 120.400 0.065 0.000 2.378 259 D HA -0.217 4.422 4.640 -0.001 0.000 0.227 259 D C 0.491 176.830 176.300 0.066 0.000 1.012 259 D CA 0.430 54.468 54.000 0.063 0.000 0.905 259 D CB -0.478 40.367 40.800 0.076 0.000 0.895 259 D HN 0.414 nan 8.370 nan 0.000 0.532 260 N N 1.862 120.606 118.700 0.072 0.000 2.747 260 N HA -0.142 4.598 4.740 -0.001 0.000 0.249 260 N C -0.022 175.543 175.510 0.092 0.000 1.107 260 N CA 0.974 54.066 53.050 0.070 0.000 0.707 260 N CB -1.181 37.333 38.487 0.044 0.000 1.054 260 N HN 0.528 nan 8.380 nan 0.000 0.555 261 D N -0.595 119.883 120.400 0.131 0.000 2.371 261 D HA -0.028 4.612 4.640 -0.001 0.000 0.234 261 D C 1.299 177.759 176.300 0.267 0.000 1.049 261 D CA 1.258 55.353 54.000 0.158 0.000 0.907 261 D CB -0.622 40.269 40.800 0.153 0.000 0.891 261 D HN 0.713 nan 8.370 nan 0.000 0.531 262 K N -0.930 119.585 120.400 0.191 0.000 3.104 262 K HA -0.257 4.063 4.320 -0.001 0.000 0.285 262 K C -0.384 176.260 176.600 0.074 0.000 1.136 262 K CA 1.787 58.149 56.287 0.125 0.000 0.842 262 K CB -3.025 29.522 32.500 0.079 0.000 1.217 262 K HN 0.579 nan 8.250 nan 0.000 0.467 263 Y N -1.809 118.556 120.300 0.108 0.000 2.553 263 Y HA 0.723 5.273 4.550 -0.001 0.000 0.347 263 Y C 0.436 176.468 175.900 0.220 0.000 1.019 263 Y CA -1.556 56.637 58.100 0.155 0.000 1.032 263 Y CB 1.878 40.431 38.460 0.155 0.000 1.284 263 Y HN 0.126 nan 8.280 nan 0.000 0.466 264 I N 2.492 123.281 120.570 0.366 0.000 2.355 264 I HA 0.638 4.807 4.170 -0.001 0.000 0.288 264 I C -0.285 176.052 176.117 0.366 0.000 0.999 264 I CA -0.714 60.791 61.300 0.343 0.000 1.163 264 I CB 1.208 39.405 38.000 0.327 0.000 1.316 264 I HN 0.664 nan 8.210 nan 0.000 0.454 265 A N 5.066 128.035 122.820 0.248 0.000 2.303 265 A HA 0.428 4.747 4.320 -0.001 0.000 0.317 265 A C 0.809 178.403 177.584 0.015 0.000 1.149 265 A CA -0.531 51.449 52.037 -0.096 0.000 0.822 265 A CB 0.943 19.665 19.000 -0.463 0.000 1.131 265 A HN 0.811 nan 8.150 nan 0.000 0.493 266 L N 1.394 122.456 121.223 -0.269 0.000 2.054 266 L HA -0.300 4.039 4.340 -0.001 0.000 0.220 266 L C 2.263 179.072 176.870 -0.101 0.000 1.081 266 L CA 3.053 57.581 54.840 -0.521 0.000 0.780 266 L CB -0.632 40.992 42.059 -0.725 0.000 0.893 266 L HN 0.930 nan 8.230 nan 0.000 0.438 267 D N -1.250 119.110 120.400 -0.067 0.000 2.087 267 D HA -0.273 4.366 4.640 -0.001 0.000 0.192 267 D C 1.703 178.050 176.300 0.079 0.000 0.993 267 D CA 1.828 55.837 54.000 0.015 0.000 0.828 267 D CB -0.701 40.104 40.800 0.009 0.000 0.968 267 D HN 0.573 nan 8.370 nan 0.000 0.448 268 E N 0.139 120.400 120.200 0.102 0.000 2.108 268 E HA -0.205 4.145 4.350 -0.001 0.000 0.203 268 E C 1.997 178.702 176.600 0.174 0.000 1.022 268 E CA 1.293 57.770 56.400 0.128 0.000 0.823 268 E CB -0.457 29.342 29.700 0.165 0.000 0.744 268 E HN 0.537 nan 8.360 nan 0.000 0.456 269 W N 1.020 122.373 121.300 0.088 0.000 2.436 269 W HA -0.005 4.655 4.660 -0.000 0.000 0.284 269 W C 1.994 178.663 176.519 0.252 0.000 1.225 269 W CA 1.507 58.978 57.345 0.211 0.000 1.271 269 W CB -0.032 29.671 29.460 0.406 0.000 1.114 269 W HN 0.048 nan 8.180 nan 0.000 0.559 270 A N 0.833 123.792 122.820 0.231 0.000 1.903 270 A HA 0.083 4.402 4.320 -0.001 0.000 0.213 270 A C 2.260 179.901 177.584 0.095 0.000 1.185 270 A CA 1.578 53.695 52.037 0.132 0.000 0.628 270 A CB -1.524 17.527 19.000 0.085 0.000 0.830 270 A HN 0.275 nan 8.150 nan 0.000 0.446 271 G N -1.341 107.499 108.800 0.065 0.000 2.471 271 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.219 271 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.219 271 G C 1.511 176.392 174.900 -0.030 0.000 1.125 271 G CA 1.116 46.240 45.100 0.040 0.000 0.775 271 G HN 0.499 nan 8.290 nan 0.000 0.548 272 c N -0.340 118.183 118.600 -0.128 0.000 2.435 272 c HA 0.171 4.740 4.570 -0.001 0.000 0.279 272 c C 2.057 175.928 174.090 -0.366 0.000 1.321 272 c CA 0.296 56.418 56.329 -0.345 0.000 1.752 272 c CB -0.853 41.284 42.510 -0.623 0.000 1.959 272 c HN 0.442 nan 8.230 nan 0.000 0.500 273 F N 0.449 120.350 119.950 -0.083 0.000 2.692 273 F HA 0.291 4.818 4.527 -0.001 0.000 0.303 273 F C 1.659 177.410 175.800 -0.082 0.000 1.114 273 F CA 0.734 58.679 58.000 -0.092 0.000 1.361 273 F CB -0.359 38.511 39.000 -0.216 0.000 1.063 273 F HN 0.318 nan 8.300 nan 0.000 0.550 274 G N 1.758 110.611 108.800 0.088 0.000 2.248 274 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.263 274 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.263 274 G C -0.213 174.804 174.900 0.195 0.000 1.082 274 G CA -0.397 44.774 45.100 0.119 0.000 0.863 274 G HN 0.373 nan 8.290 nan 0.000 0.495 275 I N 0.758 121.435 120.570 0.178 0.000 2.405 275 I HA 0.511 4.680 4.170 -0.001 0.000 0.280 275 I C 0.994 177.281 176.117 0.284 0.000 1.027 275 I CA -0.325 61.122 61.300 0.245 0.000 1.161 275 I CB 0.907 38.971 38.000 0.108 0.000 1.300 275 I HN 0.388 nan 8.210 nan 0.000 0.463 276 K N 4.402 125.017 120.400 0.358 0.000 2.559 276 K HA -0.042 4.277 4.320 -0.001 0.000 0.279 276 K C 0.649 177.353 176.600 0.172 0.000 0.967 276 K CA 0.260 56.665 56.287 0.198 0.000 1.000 276 K CB -0.011 32.560 32.500 0.117 0.000 0.890 276 K HN 0.691 nan 8.250 nan 0.000 0.501 277 Q N 0.719 120.588 119.800 0.115 0.000 2.500 277 Q HA 0.037 4.376 4.340 -0.001 0.000 0.213 277 Q C 2.310 178.365 176.000 0.093 0.000 0.974 277 Q CA 1.756 57.618 55.803 0.099 0.000 0.918 277 Q CB -0.087 28.692 28.738 0.069 0.000 0.980 277 Q HN 0.829 nan 8.270 nan 0.000 0.505 278 K N 0.794 121.248 120.400 0.090 0.000 2.432 278 K HA -0.049 4.271 4.320 -0.001 0.000 0.196 278 K C 1.030 177.688 176.600 0.095 0.000 1.038 278 K CA 1.280 57.610 56.287 0.073 0.000 0.986 278 K CB -0.102 32.427 32.500 0.048 0.000 0.782 278 K HN 0.270 nan 8.250 nan 0.000 0.485 279 D N -0.344 120.144 120.400 0.148 0.000 2.379 279 D HA 0.139 4.779 4.640 -0.001 0.000 0.208 279 D C 0.189 176.609 176.300 0.201 0.000 1.065 279 D CA -0.129 53.980 54.000 0.180 0.000 0.848 279 D CB 0.340 41.310 40.800 0.284 0.000 0.949 279 D HN 0.416 nan 8.370 nan 0.000 0.509 280 I N 2.684 123.376 120.570 0.203 0.000 2.577 280 I HA -0.062 4.107 4.170 -0.001 0.000 0.299 280 I C 0.279 176.497 176.117 0.168 0.000 1.157 280 I CA 0.257 61.706 61.300 0.249 0.000 1.418 280 I CB -0.299 37.792 38.000 0.153 0.000 1.467 280 I HN -0.255 nan 8.210 nan 0.000 0.624 281 D N 6.486 126.951 120.400 0.108 0.000 2.467 281 D HA 0.171 4.810 4.640 -0.001 0.000 0.220 281 D C 1.032 177.331 176.300 -0.002 0.000 1.103 281 D CA -0.346 53.649 54.000 -0.009 0.000 0.886 281 D CB 1.141 41.886 40.800 -0.092 0.000 1.025 281 D HN 0.451 nan 8.370 nan 0.000 0.514 282 K N 2.637 123.067 120.400 0.050 0.000 2.687 282 K HA -0.069 4.250 4.320 -0.001 0.000 0.197 282 K C 0.669 177.287 176.600 0.029 0.000 1.018 282 K CA 0.885 57.201 56.287 0.049 0.000 1.035 282 K CB -0.463 32.044 32.500 0.012 0.000 0.834 282 K HN 0.517 nan 8.250 nan 0.000 0.496 283 D N -0.738 119.664 120.400 0.003 0.000 2.398 283 D HA 0.147 4.787 4.640 -0.001 0.000 0.210 283 D C 1.375 177.686 176.300 0.018 0.000 1.094 283 D CA -0.004 53.999 54.000 0.005 0.000 0.839 283 D CB 0.519 41.310 40.800 -0.015 0.000 0.963 283 D HN 0.409 nan 8.370 nan 0.000 0.506 284 L N 0.779 122.009 121.223 0.012 0.000 2.270 284 L HA -0.031 4.308 4.340 -0.001 0.000 0.210 284 L C 2.525 179.549 176.870 0.257 0.000 1.104 284 L CA 0.338 55.224 54.840 0.077 0.000 0.804 284 L CB -0.109 41.855 42.059 -0.158 0.000 0.937 284 L HN -0.058 nan 8.230 nan 0.000 0.450 285 V N 0.094 120.145 119.914 0.229 0.000 2.307 285 V HA 0.050 4.170 4.120 -0.001 0.000 0.245 285 V C 0.820 176.992 176.094 0.131 0.000 1.045 285 V CA 1.766 64.177 62.300 0.184 0.000 1.024 285 V CB 0.186 32.097 31.823 0.146 0.000 0.651 285 V HN 0.203 nan 8.190 nan 0.000 0.449 286 I N 0.000 120.629 120.570 0.098 0.000 2.984 286 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 286 I CA 0.000 nan 61.300 nan 0.000 1.566 286 I CB 0.000 nan 38.000 nan 0.000 1.214 286 I HN 0.000 nan 8.210 nan 0.000 0.494