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 2hod_1_L DATA FIRST_RESID 92 DATA SEQUENCE EIMKYEASIL THDSSIRYLQ EIYNSNNQKI VNLKEKVAQL EAQCQEPCKD DATA SEQUENCE TVQIHDITGK DcQDIANKGA KQSGLYFIKP LKANQQFLVY cEIDGSGNGW DATA SEQUENCE TVFQKRLDGS VDFKKNWIQY KEGFGHLSPT GTTEFWLGNE KIHLISTQSA DATA SEQUENCE IPYALRVELE DWNGRTSTAD YAMFKVGPEA DKYRLTYAYF AGGDAGDAFD DATA SEQUENCE GFDFGDDPSD KFFTSHNGMQ FSTWDNDNDK FEGNcAEQDG SGWWMNKcHA DATA SEQUENCE GHLNGVYYQG GTYSKASTPN GYDNGIIWAT WKTRWYSMKK TTMKIIPFNR 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 92 E HA 0.000 nan 4.350 nan 0.000 0.291 92 E C 0.000 176.561 176.600 -0.064 0.000 1.382 92 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 92 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 93 I N 1.870 122.393 120.570 -0.077 0.000 2.181 93 I HA -0.250 3.920 4.170 -0.000 0.000 0.247 93 I C 1.697 177.717 176.117 -0.162 0.000 1.081 93 I CA 1.339 62.581 61.300 -0.095 0.000 1.340 93 I CB -0.255 37.691 38.000 -0.090 0.000 1.036 93 I HN 0.425 nan 8.210 nan 0.000 0.417 94 M N 1.437 120.888 119.600 -0.249 0.000 3.760 94 M HA -0.066 4.413 4.480 -0.000 0.000 0.176 94 M C 0.813 176.895 176.300 -0.363 0.000 1.614 94 M CA 0.551 55.521 55.300 -0.549 0.000 1.750 94 M CB -0.715 31.481 32.600 -0.673 0.000 1.202 94 M HN 0.079 nan 8.290 nan 0.000 0.518 95 K N 0.848 121.166 120.400 -0.137 0.000 3.041 95 K HA 0.035 4.354 4.320 -0.000 0.000 0.243 95 K C 0.900 177.588 176.600 0.147 0.000 1.167 95 K CA -0.160 56.149 56.287 0.036 0.000 1.235 95 K CB -0.142 32.364 32.500 0.009 0.000 1.205 95 K HN 0.583 nan 8.250 nan 0.000 0.448 96 Y N -1.769 118.517 120.300 -0.023 0.000 2.639 96 Y HA -0.041 4.509 4.550 -0.000 0.000 0.297 96 Y C 1.085 176.959 175.900 -0.042 0.000 1.151 96 Y CA -0.343 57.739 58.100 -0.029 0.000 1.335 96 Y CB -0.165 38.280 38.460 -0.025 0.000 0.994 96 Y HN 0.239 nan 8.280 nan 0.000 0.548 97 E N 2.002 122.354 120.200 0.252 0.000 2.015 97 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 97 E C 2.260 178.863 176.600 0.005 0.000 0.991 97 E CA 0.904 57.323 56.400 0.033 0.000 0.802 97 E CB -0.174 29.555 29.700 0.047 0.000 0.759 97 E HN 0.523 nan 8.360 nan 0.000 0.447 98 A N 0.845 123.687 122.820 0.038 0.000 2.277 98 A HA -0.045 4.275 4.320 -0.000 0.000 0.208 98 A C 1.651 179.240 177.584 0.009 0.000 1.202 98 A CA 0.764 52.809 52.037 0.013 0.000 0.762 98 A CB -0.163 18.849 19.000 0.020 0.000 0.770 98 A HN 0.048 nan 8.150 nan 0.000 0.487 99 S N -0.741 114.968 115.700 0.015 0.000 2.603 99 S HA 0.263 4.733 4.470 -0.000 0.000 0.232 99 S C 0.579 175.159 174.600 -0.033 0.000 1.016 99 S CA -0.310 57.897 58.200 0.012 0.000 0.976 99 S CB 0.046 63.282 63.200 0.061 0.000 0.921 99 S HN 0.566 nan 8.310 nan 0.000 0.516 100 I N 2.628 123.143 120.570 -0.092 0.000 3.078 100 I HA 0.135 4.305 4.170 -0.000 0.000 0.296 100 I C -0.132 175.855 176.117 -0.215 0.000 1.195 100 I CA 0.093 61.272 61.300 -0.202 0.000 1.542 100 I CB -0.209 37.587 38.000 -0.341 0.000 1.414 100 I HN 0.097 nan 8.210 nan 0.000 0.598 101 L N 1.364 122.535 121.223 -0.088 0.000 2.848 101 L HA 0.108 4.448 4.340 -0.000 0.000 0.240 101 L C 1.890 178.766 176.870 0.010 0.000 1.232 101 L CA 0.617 55.440 54.840 -0.029 0.000 1.031 101 L CB -0.762 41.294 42.059 -0.006 0.000 1.338 101 L HN 0.310 nan 8.230 nan 0.000 0.509 102 T N -2.241 112.308 114.554 -0.009 0.000 3.088 102 T HA -0.019 4.331 4.350 -0.000 0.000 0.259 102 T C 1.647 176.441 174.700 0.157 0.000 1.122 102 T CA 0.739 62.867 62.100 0.046 0.000 1.095 102 T CB -0.060 68.820 68.868 0.021 0.000 0.930 102 T HN 0.460 nan 8.240 nan 0.000 0.508 103 H N 0.050 119.118 119.070 -0.003 0.000 2.448 103 H HA 0.009 4.565 4.556 -0.000 0.000 0.292 103 H C 2.195 177.531 175.328 0.014 0.000 1.035 103 H CA 1.172 57.221 56.048 0.001 0.000 1.349 103 H CB 0.175 29.935 29.762 -0.003 0.000 1.425 103 H HN 0.536 nan 8.280 nan 0.000 0.539 104 D N 0.263 120.750 120.400 0.145 0.000 2.158 104 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 104 D C 2.318 178.667 176.300 0.081 0.000 0.995 104 D CA 1.661 55.714 54.000 0.088 0.000 0.846 104 D CB -0.198 40.639 40.800 0.061 0.000 0.941 104 D HN 0.089 nan 8.370 nan 0.000 0.456 105 S N -1.215 114.534 115.700 0.082 0.000 2.368 105 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 105 S C 2.081 176.745 174.600 0.105 0.000 1.029 105 S CA 1.374 59.623 58.200 0.081 0.000 0.988 105 S CB -0.554 62.684 63.200 0.063 0.000 0.838 105 S HN 0.322 nan 8.310 nan 0.000 0.462 106 S N 1.331 117.082 115.700 0.085 0.000 2.368 106 S HA 0.039 4.509 4.470 -0.000 0.000 0.224 106 S C 1.746 176.419 174.600 0.121 0.000 1.029 106 S CA 0.881 59.129 58.200 0.080 0.000 0.988 106 S CB -0.377 62.816 63.200 -0.012 0.000 0.838 106 S HN 0.466 nan 8.310 nan 0.000 0.462 107 I N 2.740 123.355 120.570 0.075 0.000 2.335 107 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 107 I C 2.330 178.488 176.117 0.070 0.000 1.129 107 I CA 1.399 62.734 61.300 0.057 0.000 1.402 107 I CB -0.617 37.409 38.000 0.044 0.000 1.069 107 I HN 0.409 nan 8.210 nan 0.000 0.424 108 R N -0.809 119.744 120.500 0.088 0.000 2.210 108 R HA -0.156 4.184 4.340 -0.000 0.000 0.203 108 R C 2.378 178.731 176.300 0.088 0.000 1.010 108 R CA 0.694 56.839 56.100 0.075 0.000 1.008 108 R CB -1.104 29.236 30.300 0.067 0.000 0.923 108 R HN 0.313 nan 8.270 nan 0.000 0.469 109 Y N 1.897 122.207 120.300 0.016 0.000 2.242 109 Y HA 0.028 4.578 4.550 -0.000 0.000 0.291 109 Y C 1.728 177.641 175.900 0.022 0.000 1.137 109 Y CA 1.159 59.269 58.100 0.016 0.000 1.181 109 Y CB 0.044 38.510 38.460 0.010 0.000 0.989 109 Y HN -0.043 nan 8.280 nan 0.000 0.527 110 L N 0.075 121.297 121.223 -0.002 0.000 2.109 110 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 110 L C 2.510 179.341 176.870 -0.066 0.000 1.086 110 L CA 1.442 56.235 54.840 -0.078 0.000 0.760 110 L CB -0.664 41.423 42.059 0.047 0.000 0.910 110 L HN 0.244 nan 8.230 nan 0.000 0.437 111 Q N 1.033 120.824 119.800 -0.015 0.000 2.096 111 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 111 Q C 1.875 177.880 176.000 0.007 0.000 0.982 111 Q CA 1.925 57.747 55.803 0.031 0.000 0.850 111 Q CB -0.046 28.710 28.738 0.031 0.000 0.901 111 Q HN 0.500 nan 8.270 nan 0.000 0.422 112 E N -0.096 120.057 120.200 -0.079 0.000 2.023 112 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 112 E C 2.125 178.642 176.600 -0.138 0.000 1.003 112 E CA 1.499 57.831 56.400 -0.113 0.000 0.809 112 E CB -0.339 29.261 29.700 -0.167 0.000 0.755 112 E HN 0.392 nan 8.360 nan 0.000 0.449 113 I N 0.493 120.921 120.570 -0.237 0.000 2.052 113 I HA -0.354 3.816 4.170 -0.000 0.000 0.235 113 I C 2.496 178.587 176.117 -0.044 0.000 1.046 113 I CA 1.631 62.828 61.300 -0.173 0.000 1.308 113 I CB -0.511 37.360 38.000 -0.215 0.000 1.031 113 I HN 0.161 nan 8.210 nan 0.000 0.395 114 Y N 2.277 122.511 120.300 -0.110 0.000 2.029 114 Y HA -0.423 4.127 4.550 -0.000 0.000 0.269 114 Y C 2.273 178.138 175.900 -0.058 0.000 1.201 114 Y CA 2.265 60.325 58.100 -0.067 0.000 1.115 114 Y CB -1.129 37.299 38.460 -0.053 0.000 0.945 114 Y HN 0.273 nan 8.280 nan 0.000 0.497 115 N N -0.873 117.747 118.700 -0.134 0.000 2.037 115 N HA -0.295 4.445 4.740 -0.000 0.000 0.196 115 N C 2.126 177.515 175.510 -0.201 0.000 1.034 115 N CA 1.576 54.497 53.050 -0.214 0.000 0.861 115 N CB -0.547 37.893 38.487 -0.079 0.000 1.039 115 N HN 0.396 nan 8.380 nan 0.000 0.427 116 S N 1.070 116.690 115.700 -0.135 0.000 2.353 116 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 116 S C 1.658 176.186 174.600 -0.119 0.000 1.035 116 S CA 1.628 59.763 58.200 -0.109 0.000 1.025 116 S CB -0.351 62.797 63.200 -0.088 0.000 0.902 116 S HN 0.258 nan 8.310 nan 0.000 0.440 117 N N 1.601 120.225 118.700 -0.126 0.000 2.104 117 N HA -0.046 4.694 4.740 -0.000 0.000 0.190 117 N C 1.619 177.033 175.510 -0.158 0.000 1.024 117 N CA 1.507 54.491 53.050 -0.111 0.000 0.853 117 N CB -0.538 37.909 38.487 -0.067 0.000 1.008 117 N HN 0.426 nan 8.380 nan 0.000 0.424 118 N N -0.106 118.421 118.700 -0.288 0.000 2.188 118 N HA -0.123 4.616 4.740 -0.000 0.000 0.184 118 N C 1.581 176.981 175.510 -0.184 0.000 1.018 118 N CA 0.684 53.554 53.050 -0.301 0.000 0.858 118 N CB -0.086 38.077 38.487 -0.541 0.000 0.989 118 N HN 0.216 nan 8.380 nan 0.000 0.426 119 Q N 1.002 120.704 119.800 -0.164 0.000 2.046 119 Q HA -0.003 4.337 4.340 -0.000 0.000 0.200 119 Q C 1.664 177.616 176.000 -0.081 0.000 0.975 119 Q CA 1.625 57.365 55.803 -0.106 0.000 0.836 119 Q CB -0.061 28.622 28.738 -0.091 0.000 0.896 119 Q HN 0.176 nan 8.270 nan 0.000 0.428 120 K N 0.006 120.359 120.400 -0.079 0.000 2.034 120 K HA -0.177 4.143 4.320 -0.000 0.000 0.214 120 K C 2.026 178.595 176.600 -0.051 0.000 1.051 120 K CA 1.946 58.199 56.287 -0.057 0.000 0.931 120 K CB -0.399 32.069 32.500 -0.052 0.000 0.715 120 K HN 0.306 nan 8.250 nan 0.000 0.446 121 I N 0.869 121.403 120.570 -0.059 0.000 2.335 121 I HA -0.296 3.873 4.170 -0.000 0.000 0.251 121 I C 2.106 178.198 176.117 -0.042 0.000 1.129 121 I CA 0.939 62.210 61.300 -0.047 0.000 1.402 121 I CB -0.513 37.456 38.000 -0.051 0.000 1.069 121 I HN -0.001 nan 8.210 nan 0.000 0.424 122 V N 1.463 121.347 119.914 -0.051 0.000 2.214 122 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 122 V C 2.203 178.278 176.094 -0.032 0.000 1.051 122 V CA 2.359 64.634 62.300 -0.042 0.000 1.003 122 V CB -0.987 30.808 31.823 -0.046 0.000 0.635 122 V HN 0.495 nan 8.190 nan 0.000 0.447 123 N N -0.062 118.618 118.700 -0.032 0.000 2.137 123 N HA -0.167 4.572 4.740 -0.000 0.000 0.190 123 N C 1.892 177.389 175.510 -0.022 0.000 1.017 123 N CA 1.494 54.528 53.050 -0.026 0.000 0.859 123 N CB -0.317 38.155 38.487 -0.026 0.000 1.002 123 N HN 0.403 nan 8.380 nan 0.000 0.428 124 L N 1.684 122.893 121.223 -0.024 0.000 1.994 124 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 124 L C 2.283 179.143 176.870 -0.017 0.000 1.071 124 L CA 1.369 56.197 54.840 -0.020 0.000 0.745 124 L CB -0.225 41.822 42.059 -0.020 0.000 0.892 124 L HN 0.075 nan 8.230 nan 0.000 0.431 125 K N -0.107 120.281 120.400 -0.019 0.000 2.077 125 K HA -0.316 4.004 4.320 -0.000 0.000 0.213 125 K C 1.814 178.405 176.600 -0.014 0.000 1.051 125 K CA 2.228 58.505 56.287 -0.016 0.000 0.929 125 K CB -0.515 31.975 32.500 -0.017 0.000 0.715 125 K HN 0.514 nan 8.250 nan 0.000 0.451 126 E N 1.034 121.224 120.200 -0.015 0.000 2.046 126 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 126 E C 2.104 178.697 176.600 -0.012 0.000 0.982 126 E CA 0.963 57.354 56.400 -0.014 0.000 0.800 126 E CB 0.003 29.694 29.700 -0.014 0.000 0.756 126 E HN 0.223 nan 8.360 nan 0.000 0.449 127 K N 0.355 120.747 120.400 -0.013 0.000 2.160 127 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 127 K C 1.899 178.492 176.600 -0.011 0.000 1.047 127 K CA 1.284 57.564 56.287 -0.012 0.000 0.930 127 K CB 0.059 32.552 32.500 -0.012 0.000 0.720 127 K HN 0.090 nan 8.250 nan 0.000 0.450 128 V N 0.740 120.647 119.914 -0.011 0.000 2.719 128 V HA -0.105 4.015 4.120 -0.000 0.000 0.252 128 V C 2.220 178.309 176.094 -0.009 0.000 1.065 128 V CA 1.548 63.842 62.300 -0.010 0.000 1.086 128 V CB -0.001 31.817 31.823 -0.010 0.000 0.700 128 V HN 0.485 nan 8.190 nan 0.000 0.467 129 A N -1.221 121.594 122.820 -0.010 0.000 1.969 129 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 129 A C 2.151 179.730 177.584 -0.009 0.000 1.169 129 A CA 1.609 53.641 52.037 -0.009 0.000 0.635 129 A CB -0.346 18.649 19.000 -0.009 0.000 0.810 129 A HN 0.563 nan 8.150 nan 0.000 0.445 130 Q N -1.138 118.657 119.800 -0.009 0.000 2.079 130 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 130 Q C 2.065 178.060 176.000 -0.008 0.000 0.974 130 Q CA 1.399 57.197 55.803 -0.009 0.000 0.840 130 Q CB -0.232 28.501 28.738 -0.009 0.000 0.898 130 Q HN 0.599 nan 8.270 nan 0.000 0.430 131 L N 1.311 122.529 121.223 -0.008 0.000 2.012 131 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 131 L C 2.137 179.003 176.870 -0.008 0.000 1.073 131 L CA 2.215 57.051 54.840 -0.008 0.000 0.748 131 L CB -0.587 41.467 42.059 -0.008 0.000 0.891 131 L HN 0.246 nan 8.230 nan 0.000 0.431 132 E N -0.512 119.684 120.200 -0.008 0.000 2.086 132 E HA -0.319 4.031 4.350 -0.000 0.000 0.200 132 E C 2.114 178.709 176.600 -0.008 0.000 1.012 132 E CA 1.652 58.048 56.400 -0.007 0.000 0.812 132 E CB -0.352 29.344 29.700 -0.007 0.000 0.743 132 E HN 0.632 nan 8.360 nan 0.000 0.453 133 A N 0.753 123.568 122.820 -0.008 0.000 1.958 133 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 133 A C 1.887 179.466 177.584 -0.008 0.000 1.178 133 A CA 1.775 53.807 52.037 -0.008 0.000 0.642 133 A CB -0.464 18.531 19.000 -0.008 0.000 0.816 133 A HN 0.363 nan 8.150 nan 0.000 0.453 134 Q N -1.296 118.499 119.800 -0.008 0.000 2.282 134 Q HA 0.106 4.446 4.340 -0.000 0.000 0.205 134 Q C 0.280 176.275 176.000 -0.009 0.000 0.915 134 Q CA 0.281 56.079 55.803 -0.009 0.000 0.949 134 Q CB -0.304 28.429 28.738 -0.008 0.000 1.035 134 Q HN 0.668 nan 8.270 nan 0.000 0.484 135 C N 0.818 120.113 119.300 -0.008 0.000 2.994 135 C HA 0.253 4.713 4.460 -0.000 0.000 0.250 135 C C 1.434 176.419 174.990 -0.008 0.000 1.814 135 C CA -0.495 58.518 59.018 -0.008 0.000 1.730 135 C CB 0.142 27.878 27.740 -0.008 0.000 3.258 135 C HN 0.346 nan 8.230 nan 0.000 0.472 136 Q N 0.430 120.224 119.800 -0.009 0.000 2.349 136 Q HA 0.140 4.480 4.340 -0.000 0.000 0.209 136 Q C 0.502 176.496 176.000 -0.010 0.000 0.920 136 Q CA 0.720 56.518 55.803 -0.009 0.000 0.901 136 Q CB 0.070 28.802 28.738 -0.009 0.000 1.021 136 Q HN 0.519 nan 8.270 nan 0.000 0.519 137 E N 3.093 123.287 120.200 -0.011 0.000 2.376 137 E HA 0.123 4.473 4.350 -0.000 0.000 0.266 137 E C -1.649 174.944 176.600 -0.012 0.000 1.009 137 E CA -1.199 55.194 56.400 -0.012 0.000 0.902 137 E CB 0.271 29.963 29.700 -0.013 0.000 0.972 137 E HN 0.167 nan 8.360 nan 0.000 0.439 138 P HA 0.171 nan 4.420 nan 0.000 0.302 138 P C -0.258 177.033 177.300 -0.015 0.000 1.301 138 P CA -0.479 62.613 63.100 -0.013 0.000 0.745 138 P CB 0.617 32.308 31.700 -0.014 0.000 1.331 139 C N -0.715 118.576 119.300 -0.015 0.000 2.466 139 C HA 0.298 4.758 4.460 -0.000 0.000 0.379 139 C C 0.829 175.807 174.990 -0.019 0.000 1.251 139 C CA -0.231 58.777 59.018 -0.017 0.000 2.263 139 C CB -0.450 27.280 27.740 -0.017 0.000 2.511 139 C HN 0.423 nan 8.230 nan 0.000 0.573 140 K N 2.543 122.931 120.400 -0.021 0.000 2.336 140 K HA 0.073 4.393 4.320 -0.000 0.000 0.290 140 K C 0.141 176.725 176.600 -0.027 0.000 1.067 140 K CA 0.345 56.617 56.287 -0.024 0.000 0.962 140 K CB -0.224 32.262 32.500 -0.023 0.000 1.008 140 K HN 0.628 nan 8.250 nan 0.000 0.467 141 D N 2.122 122.504 120.400 -0.030 0.000 2.455 141 D HA -0.063 4.577 4.640 -0.000 0.000 0.241 141 D C 0.547 176.824 176.300 -0.037 0.000 1.138 141 D CA 0.375 54.355 54.000 -0.033 0.000 0.877 141 D CB 1.171 41.952 40.800 -0.033 0.000 1.187 141 D HN 0.693 nan 8.370 nan 0.000 0.451 142 T N -0.481 114.051 114.554 -0.036 0.000 3.107 142 T HA 0.067 4.417 4.350 -0.000 0.000 0.249 142 T C 0.848 175.522 174.700 -0.042 0.000 1.096 142 T CA -0.170 61.908 62.100 -0.037 0.000 1.012 142 T CB -0.265 68.586 68.868 -0.029 0.000 0.977 142 T HN 0.192 nan 8.240 nan 0.000 0.527 143 V N 0.542 120.429 119.914 -0.045 0.000 2.334 143 V HA 0.568 4.687 4.120 -0.000 0.000 0.267 143 V C -0.613 175.444 176.094 -0.063 0.000 1.040 143 V CA -1.042 61.230 62.300 -0.047 0.000 0.866 143 V CB 0.856 32.654 31.823 -0.042 0.000 1.019 143 V HN 0.146 nan 8.190 nan 0.000 0.468 144 Q N 4.747 124.488 119.800 -0.098 0.000 2.257 144 Q HA 0.598 4.937 4.340 -0.000 0.000 0.255 144 Q C -0.611 175.266 176.000 -0.204 0.000 0.920 144 Q CA -0.347 55.355 55.803 -0.169 0.000 0.927 144 Q CB 2.812 31.397 28.738 -0.256 0.000 1.229 144 Q HN 0.865 nan 8.270 nan 0.000 0.433 145 I N 3.520 123.998 120.570 -0.154 0.000 2.330 145 I HA 0.153 4.323 4.170 -0.000 0.000 0.286 145 I C -0.111 175.909 176.117 -0.163 0.000 1.025 145 I CA -0.717 60.538 61.300 -0.074 0.000 1.197 145 I CB 0.555 38.633 38.000 0.130 0.000 1.358 145 I HN 0.472 nan 8.210 nan 0.000 0.467 146 H N 3.947 122.846 119.070 -0.285 0.000 2.948 146 H HA -0.028 4.528 4.556 -0.000 0.000 0.351 146 H C 0.399 175.670 175.328 -0.095 0.000 1.079 146 H CA 0.393 56.274 56.048 -0.278 0.000 1.407 146 H CB 0.615 29.997 29.762 -0.633 0.000 1.373 146 H HN 0.506 nan 8.280 nan 0.000 0.605 147 D N 1.056 121.499 120.400 0.072 0.000 2.269 147 D HA 0.006 4.646 4.640 -0.000 0.000 0.208 147 D C 0.024 176.382 176.300 0.097 0.000 0.963 147 D CA 0.545 54.571 54.000 0.044 0.000 0.864 147 D CB -0.006 40.802 40.800 0.012 0.000 0.936 147 D HN 0.315 nan 8.370 nan 0.000 0.505 148 I N 0.323 121.012 120.570 0.198 0.000 2.634 148 I HA 0.176 4.345 4.170 -0.000 0.000 0.284 148 I C 1.262 177.521 176.117 0.237 0.000 1.124 148 I CA 0.140 61.561 61.300 0.202 0.000 1.417 148 I CB 0.938 39.078 38.000 0.233 0.000 1.396 148 I HN -0.089 nan 8.210 nan 0.000 0.571 149 T N 1.570 116.189 114.554 0.109 0.000 2.544 149 T HA 0.938 5.287 4.350 -0.000 0.000 0.231 149 T C 0.025 174.724 174.700 -0.001 0.000 0.794 149 T CA 0.003 62.151 62.100 0.080 0.000 1.261 149 T CB 0.996 69.906 68.868 0.070 0.000 1.525 149 T HN 1.333 nan 8.240 nan 0.000 0.477 150 G N 0.226 109.014 108.800 -0.021 0.000 2.270 150 G HA2 0.085 4.044 3.960 -0.000 0.000 0.268 150 G HA3 0.085 4.044 3.960 -0.000 0.000 0.268 150 G C 0.129 174.995 174.900 -0.057 0.000 1.312 150 G CA 0.237 45.312 45.100 -0.043 0.000 1.050 150 G HN 0.757 nan 8.290 nan 0.000 0.474 151 K N 0.393 120.764 120.400 -0.049 0.000 2.007 151 K HA 0.160 4.480 4.320 -0.000 0.000 0.206 151 K C 0.861 177.441 176.600 -0.033 0.000 1.047 151 K CA 2.118 58.384 56.287 -0.036 0.000 0.937 151 K CB -0.142 32.347 32.500 -0.018 0.000 0.718 151 K HN 0.756 nan 8.250 nan 0.000 0.438 152 D N -3.510 116.873 120.400 -0.029 0.000 2.768 152 D HA 0.108 4.748 4.640 -0.000 0.000 0.327 152 D C 0.469 176.732 176.300 -0.061 0.000 1.302 152 D CA -0.767 53.224 54.000 -0.015 0.000 0.897 152 D CB 0.408 41.263 40.800 0.091 0.000 1.420 152 D HN -0.181 nan 8.370 nan 0.000 0.494 153 c N -0.898 117.670 118.600 -0.054 0.000 2.413 153 c HA -0.113 4.457 4.570 -0.000 0.000 0.276 153 c C 2.432 176.429 174.090 -0.157 0.000 1.248 153 c CA 1.574 57.827 56.329 -0.127 0.000 1.742 153 c CB -1.086 41.385 42.510 -0.065 0.000 2.017 153 c HN 0.712 nan 8.230 nan 0.000 0.481 154 Q N 1.619 121.359 119.800 -0.100 0.000 2.050 154 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 154 Q C 1.616 177.532 176.000 -0.140 0.000 0.980 154 Q CA 2.409 58.128 55.803 -0.141 0.000 0.840 154 Q CB -0.768 27.889 28.738 -0.136 0.000 0.898 154 Q HN 0.716 nan 8.270 nan 0.000 0.424 155 D N -0.676 119.658 120.400 -0.109 0.000 2.190 155 D HA -0.187 4.453 4.640 -0.000 0.000 0.200 155 D C 1.750 177.974 176.300 -0.126 0.000 0.992 155 D CA 1.528 55.466 54.000 -0.104 0.000 0.854 155 D CB -0.222 40.532 40.800 -0.077 0.000 0.936 155 D HN 0.445 nan 8.370 nan 0.000 0.462 156 I N 0.271 120.738 120.570 -0.171 0.000 2.142 156 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 156 I C 2.487 178.472 176.117 -0.219 0.000 1.078 156 I CA 1.188 62.346 61.300 -0.235 0.000 1.343 156 I CB -0.427 37.315 38.000 -0.430 0.000 1.046 156 I HN 0.135 nan 8.210 nan 0.000 0.405 157 A N 0.503 123.192 122.820 -0.219 0.000 1.933 157 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 157 A C 1.226 178.735 177.584 -0.125 0.000 1.175 157 A CA 1.507 53.441 52.037 -0.171 0.000 0.628 157 A CB -0.642 18.260 19.000 -0.163 0.000 0.814 157 A HN 0.426 nan 8.150 nan 0.000 0.444 158 N N -0.084 118.542 118.700 -0.123 0.000 3.254 158 N HA 0.305 5.045 4.740 -0.000 0.000 0.308 158 N C 0.045 175.504 175.510 -0.085 0.000 1.281 158 N CA 0.396 53.387 53.050 -0.098 0.000 1.212 158 N CB 0.296 38.722 38.487 -0.102 0.000 1.478 158 N HN 0.576 nan 8.380 nan 0.000 0.548 159 K N -0.787 119.567 120.400 -0.077 0.000 2.635 159 K HA 0.126 4.446 4.320 -0.000 0.000 0.119 159 K C 0.256 176.826 176.600 -0.050 0.000 1.395 159 K CA 0.358 56.609 56.287 -0.060 0.000 1.042 159 K CB -0.592 31.868 32.500 -0.066 0.000 1.345 159 K HN 0.405 nan 8.250 nan 0.000 0.366 160 G N 0.870 109.637 108.800 -0.054 0.000 2.615 160 G HA2 0.212 4.171 3.960 -0.000 0.000 0.218 160 G HA3 0.212 4.171 3.960 -0.000 0.000 0.218 160 G C -0.242 174.626 174.900 -0.054 0.000 1.339 160 G CA -0.136 44.941 45.100 -0.038 0.000 0.884 160 G HN 1.405 nan 8.290 nan 0.000 0.559 161 A N -1.918 120.890 122.820 -0.020 0.000 1.856 161 A HA 0.305 4.625 4.320 -0.000 0.000 0.234 161 A C 0.894 178.441 177.584 -0.063 0.000 1.328 161 A CA 1.577 53.601 52.037 -0.022 0.000 0.673 161 A CB -1.431 17.509 19.000 -0.100 0.000 1.190 161 A HN 2.544 nan 8.150 nan 0.000 0.248 162 K N 1.212 121.599 120.400 -0.022 0.000 2.367 162 K HA 0.177 4.496 4.320 -0.000 0.000 0.195 162 K C 0.768 177.364 176.600 -0.008 0.000 1.060 162 K CA 1.350 57.622 56.287 -0.026 0.000 1.022 162 K CB 0.261 32.755 32.500 -0.010 0.000 0.894 162 K HN 0.774 nan 8.250 nan 0.000 0.540 163 Q N 1.402 121.208 119.800 0.009 0.000 2.296 163 Q HA 0.197 4.537 4.340 -0.000 0.000 0.262 163 Q C -0.883 175.124 176.000 0.011 0.000 0.981 163 Q CA -0.215 55.603 55.803 0.025 0.000 0.905 163 Q CB 0.875 29.664 28.738 0.085 0.000 1.186 163 Q HN 0.248 nan 8.270 nan 0.000 0.399 164 S N 1.787 117.509 115.700 0.037 0.000 2.565 164 S HA 0.722 5.192 4.470 -0.000 0.000 0.276 164 S C 0.279 174.922 174.600 0.071 0.000 1.326 164 S CA -0.085 58.123 58.200 0.013 0.000 1.045 164 S CB 1.458 64.674 63.200 0.027 0.000 0.918 164 S HN 0.934 nan 8.310 nan 0.000 0.505 165 G N 0.976 109.783 108.800 0.012 0.000 2.564 165 G HA2 0.253 4.213 3.960 -0.000 0.000 0.139 165 G HA3 0.253 4.213 3.960 -0.000 0.000 0.139 165 G C -1.938 173.045 174.900 0.138 0.000 1.147 165 G CA -0.985 44.207 45.100 0.153 0.000 1.031 165 G HN 0.605 nan 8.290 nan 0.000 0.482 166 L N 1.192 122.482 121.223 0.111 0.000 2.298 166 L HA 0.688 5.028 4.340 -0.000 0.000 0.284 166 L C -1.177 175.685 176.870 -0.014 0.000 1.013 166 L CA -0.691 54.204 54.840 0.091 0.000 0.824 166 L CB 1.287 43.383 42.059 0.061 0.000 1.221 166 L HN 0.514 nan 8.230 nan 0.000 0.418 167 Y N 1.904 122.262 120.300 0.096 0.000 2.570 167 Y HA 0.469 5.019 4.550 -0.000 0.000 0.345 167 Y C -0.313 175.645 175.900 0.096 0.000 1.014 167 Y CA -0.752 57.428 58.100 0.133 0.000 1.063 167 Y CB 1.792 40.277 38.460 0.042 0.000 1.272 167 Y HN 0.253 nan 8.280 nan 0.000 0.477 168 F N 2.834 122.867 119.950 0.139 0.000 2.377 168 F HA 0.665 5.191 4.527 -0.000 0.000 0.328 168 F C 0.167 175.928 175.800 -0.064 0.000 1.094 168 F CA -0.606 57.407 58.000 0.022 0.000 1.093 168 F CB 1.112 40.114 39.000 0.005 0.000 1.214 168 F HN 0.333 nan 8.300 nan 0.000 0.518 169 I N -0.011 120.491 120.570 -0.114 0.000 3.095 169 I HA 0.596 4.766 4.170 -0.000 0.000 0.310 169 I C -1.657 174.194 176.117 -0.442 0.000 1.196 169 I CA -1.073 60.075 61.300 -0.254 0.000 0.985 169 I CB 2.527 40.346 38.000 -0.301 0.000 1.250 169 I HN 0.539 nan 8.210 nan 0.000 0.446 170 K N 4.329 124.564 120.400 -0.275 0.000 2.740 170 K HA 0.545 4.865 4.320 -0.000 0.000 0.246 170 K C -2.858 173.673 176.600 -0.116 0.000 1.021 170 K CA -1.311 54.849 56.287 -0.211 0.000 1.021 170 K CB 1.595 34.041 32.500 -0.089 0.000 1.233 170 K HN 0.382 nan 8.250 nan 0.000 0.497 171 P HA -0.115 nan 4.420 nan 0.000 0.269 171 P C 0.615 177.913 177.300 -0.003 0.000 1.205 171 P CA -0.099 62.992 63.100 -0.014 0.000 0.780 171 P CB 0.577 32.300 31.700 0.039 0.000 0.858 172 L N 1.513 122.739 121.223 0.004 0.000 2.551 172 L HA -0.161 4.179 4.340 -0.000 0.000 0.230 172 L C 1.016 177.891 176.870 0.008 0.000 1.163 172 L CA 1.652 56.493 54.840 0.002 0.000 0.826 172 L CB -0.501 41.558 42.059 0.000 0.000 0.943 172 L HN 0.402 nan 8.230 nan 0.000 0.452 173 K N -2.241 118.168 120.400 0.015 0.000 2.932 173 K HA 0.464 4.784 4.320 -0.000 0.000 0.194 173 K C -0.052 176.574 176.600 0.043 0.000 1.132 173 K CA -0.018 56.283 56.287 0.023 0.000 1.071 173 K CB 0.272 32.781 32.500 0.014 0.000 0.727 173 K HN 0.038 nan 8.250 nan 0.000 0.441 174 A N 1.098 123.950 122.820 0.053 0.000 2.274 174 A HA 0.472 4.792 4.320 -0.000 0.000 0.297 174 A C -0.211 177.427 177.584 0.089 0.000 1.191 174 A CA -0.487 51.605 52.037 0.093 0.000 0.889 174 A CB 0.372 19.442 19.000 0.117 0.000 1.294 174 A HN 0.360 nan 8.150 nan 0.000 0.506 175 N N -1.273 117.498 118.700 0.119 0.000 1.888 175 N HA 0.289 5.028 4.740 -0.000 0.000 0.234 175 N C -0.237 175.334 175.510 0.102 0.000 1.126 175 N CA -0.047 53.065 53.050 0.103 0.000 1.081 175 N CB -0.345 38.211 38.487 0.114 0.000 1.450 175 N HN 0.709 nan 8.380 nan 0.000 0.502 176 Q N 0.987 120.862 119.800 0.125 0.000 2.316 176 Q HA 0.200 4.540 4.340 -0.000 0.000 0.215 176 Q C -0.155 175.932 176.000 0.145 0.000 1.020 176 Q CA -0.507 55.370 55.803 0.124 0.000 0.970 176 Q CB 0.161 28.981 28.738 0.137 0.000 1.187 176 Q HN 0.316 nan 8.270 nan 0.000 0.546 177 Q N 0.170 120.051 119.800 0.135 0.000 2.189 177 Q HA 0.562 4.902 4.340 -0.000 0.000 0.193 177 Q C -0.712 175.392 176.000 0.174 0.000 1.034 177 Q CA -0.560 55.281 55.803 0.064 0.000 1.062 177 Q CB 0.565 29.388 28.738 0.142 0.000 1.118 177 Q HN 0.715 nan 8.270 nan 0.000 0.569 178 F N -2.494 117.501 119.950 0.074 0.000 2.654 178 F HA 0.448 4.975 4.527 -0.000 0.000 0.314 178 F C -1.416 174.159 175.800 -0.374 0.000 1.116 178 F CA -1.624 56.290 58.000 -0.144 0.000 1.017 178 F CB 0.637 39.588 39.000 -0.082 0.000 1.285 178 F HN 0.428 nan 8.300 nan 0.000 0.448 179 L N 4.628 125.538 121.223 -0.521 0.000 2.483 179 L HA 0.736 5.076 4.340 -0.000 0.000 0.275 179 L C -0.390 176.447 176.870 -0.056 0.000 1.220 179 L CA 0.121 54.625 54.840 -0.560 0.000 0.833 179 L CB 1.332 42.982 42.059 -0.681 0.000 1.102 179 L HN 1.090 nan 8.230 nan 0.000 0.490 180 V N 2.685 122.596 119.914 -0.005 0.000 3.204 180 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 180 V C -1.736 174.426 176.094 0.113 0.000 1.328 180 V CA -1.024 61.331 62.300 0.091 0.000 1.035 180 V CB 1.345 33.282 31.823 0.191 0.000 1.095 180 V HN 0.823 nan 8.190 nan 0.000 0.442 181 Y N 2.908 123.192 120.300 -0.026 0.000 2.383 181 Y HA 0.711 5.260 4.550 -0.000 0.000 0.344 181 Y C -0.000 175.966 175.900 0.110 0.000 0.986 181 Y CA -0.618 57.487 58.100 0.008 0.000 1.175 181 Y CB 0.676 39.077 38.460 -0.099 0.000 1.152 181 Y HN 0.949 nan 8.280 nan 0.000 0.511 182 c N 7.001 125.371 118.600 -0.383 0.000 2.273 182 c HA 0.282 4.852 4.570 -0.000 0.000 0.328 182 c C 0.131 173.892 174.090 -0.548 0.000 1.275 182 c CA -0.909 55.221 56.329 -0.332 0.000 1.704 182 c CB -0.131 42.224 42.510 -0.258 0.000 2.326 182 c HN 0.792 nan 8.230 nan 0.000 0.517 183 E N 2.954 122.978 120.200 -0.294 0.000 2.259 183 E HA 0.547 4.897 4.350 -0.000 0.000 0.281 183 E C -1.078 175.525 176.600 0.006 0.000 1.027 183 E CA -0.045 56.284 56.400 -0.119 0.000 0.838 183 E CB 0.644 30.411 29.700 0.112 0.000 1.066 183 E HN 0.633 nan 8.360 nan 0.000 0.401 184 I N 4.510 125.077 120.570 -0.006 0.000 2.534 184 I HA 0.151 4.321 4.170 -0.000 0.000 0.288 184 I C -0.600 175.536 176.117 0.032 0.000 1.077 184 I CA -0.946 60.353 61.300 -0.002 0.000 1.051 184 I CB 1.807 39.766 38.000 -0.068 0.000 1.234 184 I HN 0.512 nan 8.210 nan 0.000 0.425 185 D N 4.408 124.833 120.400 0.042 0.000 2.268 185 D HA 0.218 4.858 4.640 -0.000 0.000 0.249 185 D C 0.715 177.022 176.300 0.012 0.000 1.008 185 D CA -0.739 53.286 54.000 0.043 0.000 0.939 185 D CB 1.793 42.635 40.800 0.070 0.000 1.170 185 D HN 0.593 nan 8.370 nan 0.000 0.468 186 G N -0.893 107.916 108.800 0.015 0.000 3.392 186 G HA2 0.191 4.151 3.960 -0.000 0.000 0.247 186 G HA3 0.191 4.151 3.960 -0.000 0.000 0.247 186 G C 0.487 175.385 174.900 -0.004 0.000 1.161 186 G CA -0.147 44.955 45.100 0.004 0.000 1.739 186 G HN 0.409 nan 8.290 nan 0.000 0.619 187 S N -0.616 115.076 115.700 -0.013 0.000 2.904 187 S HA 0.369 4.839 4.470 -0.000 0.000 0.260 187 S C 1.340 175.910 174.600 -0.050 0.000 1.000 187 S CA 0.994 59.179 58.200 -0.025 0.000 1.274 187 S CB -0.300 62.892 63.200 -0.014 0.000 1.196 187 S HN 1.529 nan 8.310 nan 0.000 0.678 188 G N 2.159 110.925 108.800 -0.057 0.000 2.225 188 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.264 188 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.264 188 G C -0.613 174.213 174.900 -0.123 0.000 1.060 188 G CA 0.137 45.186 45.100 -0.084 0.000 0.833 188 G HN 0.581 nan 8.290 nan 0.000 0.498 189 N N 0.239 118.862 118.700 -0.128 0.000 2.518 189 N HA 0.537 5.276 4.740 -0.000 0.000 0.254 189 N C 0.484 175.862 175.510 -0.220 0.000 0.979 189 N CA 0.267 53.181 53.050 -0.226 0.000 0.930 189 N CB 1.716 40.049 38.487 -0.257 0.000 1.152 189 N HN 0.415 nan 8.380 nan 0.000 0.505 190 G N 1.509 110.165 108.800 -0.240 0.000 3.064 190 G HA2 0.076 4.036 3.960 -0.000 0.000 0.286 190 G HA3 0.076 4.036 3.960 -0.000 0.000 0.286 190 G C -0.457 174.371 174.900 -0.120 0.000 0.834 190 G CA -0.521 44.472 45.100 -0.179 0.000 1.856 190 G HN 0.488 nan 8.290 nan 0.000 0.559 191 W N 0.777 122.032 121.300 -0.075 0.000 2.137 191 W HA 0.398 5.058 4.660 -0.000 0.000 0.344 191 W C 1.010 177.495 176.519 -0.057 0.000 1.286 191 W CA -0.179 57.141 57.345 -0.043 0.000 1.240 191 W CB 1.274 30.720 29.460 -0.024 0.000 1.141 191 W HN 0.317 nan 8.180 nan 0.000 0.579 192 T N 1.184 115.944 114.554 0.344 0.000 2.864 192 T HA 0.461 4.811 4.350 -0.000 0.000 0.299 192 T C -1.144 173.689 174.700 0.222 0.000 1.011 192 T CA -0.822 61.387 62.100 0.183 0.000 0.975 192 T CB 0.218 69.133 68.868 0.078 0.000 0.962 192 T HN 0.155 nan 8.240 nan 0.000 0.448 193 V N 7.569 127.656 119.914 0.288 0.000 2.432 193 V HA 0.381 4.501 4.120 -0.000 0.000 0.271 193 V C 0.755 177.118 176.094 0.448 0.000 1.046 193 V CA -0.444 62.071 62.300 0.359 0.000 0.945 193 V CB -0.050 32.082 31.823 0.514 0.000 0.992 193 V HN 0.970 nan 8.190 nan 0.000 0.471 194 F N 1.318 121.225 119.950 -0.072 0.000 2.746 194 F HA 0.504 5.031 4.527 -0.000 0.000 0.313 194 F C 0.537 175.908 175.800 -0.714 0.000 1.095 194 F CA -0.152 57.688 58.000 -0.267 0.000 1.224 194 F CB 0.698 39.448 39.000 -0.416 0.000 1.060 194 F HN 0.443 nan 8.300 nan 0.000 0.584 195 Q N 2.613 121.683 119.800 -1.217 0.000 2.275 195 Q HA 0.375 4.715 4.340 -0.000 0.000 0.258 195 Q C -1.926 173.614 176.000 -0.766 0.000 0.960 195 Q CA -0.267 54.869 55.803 -1.111 0.000 0.801 195 Q CB 2.502 30.681 28.738 -0.932 0.000 1.302 195 Q HN 0.540 nan 8.270 nan 0.000 0.433 196 K N 2.530 122.488 120.400 -0.738 0.000 2.477 196 K HA 0.662 4.982 4.320 -0.000 0.000 0.255 196 K C -1.230 175.308 176.600 -0.103 0.000 0.952 196 K CA -0.609 55.502 56.287 -0.293 0.000 0.826 196 K CB 1.354 33.812 32.500 -0.070 0.000 1.331 196 K HN 0.420 nan 8.250 nan 0.000 0.437 197 R N 3.662 124.122 120.500 -0.066 0.000 2.574 197 R HA 0.412 4.752 4.340 -0.000 0.000 0.288 197 R C -0.588 175.745 176.300 0.055 0.000 1.004 197 R CA -0.652 55.462 56.100 0.024 0.000 0.895 197 R CB 1.261 31.549 30.300 -0.019 0.000 1.191 197 R HN 0.625 nan 8.270 nan 0.000 0.444 198 L N 0.330 121.606 121.223 0.088 0.000 3.048 198 L HA 0.188 4.528 4.340 -0.000 0.000 0.278 198 L C 0.074 176.932 176.870 -0.019 0.000 1.057 198 L CA 0.473 55.333 54.840 0.034 0.000 1.073 198 L CB 0.334 42.385 42.059 -0.013 0.000 1.802 198 L HN 0.704 nan 8.230 nan 0.000 0.562 199 D N -1.740 118.561 120.400 -0.165 0.000 2.996 199 D HA 0.330 4.970 4.640 -0.000 0.000 0.343 199 D C 1.167 177.114 176.300 -0.588 0.000 1.574 199 D CA 0.252 54.026 54.000 -0.376 0.000 0.773 199 D CB -0.052 40.655 40.800 -0.154 0.000 1.241 199 D HN 0.127 nan 8.370 nan 0.000 0.469 200 G N 1.024 109.276 108.800 -0.913 0.000 2.256 200 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.279 200 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.279 200 G C 1.510 176.293 174.900 -0.194 0.000 0.998 200 G CA 1.420 46.193 45.100 -0.547 0.000 0.720 200 G HN 0.984 nan 8.290 nan 0.000 0.521 201 S N -1.733 113.887 115.700 -0.134 0.000 2.413 201 S HA 0.009 4.479 4.470 -0.000 0.000 0.237 201 S C 1.091 175.669 174.600 -0.035 0.000 1.044 201 S CA 1.770 59.937 58.200 -0.055 0.000 1.024 201 S CB -0.369 62.828 63.200 -0.005 0.000 0.829 201 S HN 1.443 nan 8.310 nan 0.000 0.475 202 V N 0.256 120.168 119.914 -0.003 0.000 2.960 202 V HA 0.637 4.757 4.120 -0.000 0.000 0.315 202 V C -0.827 175.238 176.094 -0.049 0.000 1.087 202 V CA -1.191 61.066 62.300 -0.073 0.000 0.982 202 V CB 1.700 33.427 31.823 -0.161 0.000 1.039 202 V HN 0.183 nan 8.190 nan 0.000 0.437 203 D N 0.098 120.382 120.400 -0.193 0.000 2.233 203 D HA 0.437 5.077 4.640 -0.000 0.000 0.240 203 D C -0.097 175.977 176.300 -0.377 0.000 1.074 203 D CA -0.450 53.464 54.000 -0.144 0.000 0.838 203 D CB 1.375 42.085 40.800 -0.150 0.000 1.124 203 D HN 0.364 nan 8.370 nan 0.000 0.475 204 F N 1.740 121.593 119.950 -0.161 0.000 2.765 204 F HA 0.152 4.679 4.527 -0.000 0.000 0.302 204 F C 1.991 177.791 175.800 -0.000 0.000 1.111 204 F CA -0.047 57.868 58.000 -0.142 0.000 1.359 204 F CB 0.197 39.247 39.000 0.084 0.000 1.097 204 F HN 0.221 nan 8.300 nan 0.000 0.577 205 K N 1.869 122.310 120.400 0.068 0.000 3.077 205 K HA -0.027 4.293 4.320 -0.000 0.000 0.269 205 K C 0.204 176.854 176.600 0.084 0.000 0.973 205 K CA 0.231 56.581 56.287 0.105 0.000 1.162 205 K CB -0.638 31.869 32.500 0.012 0.000 1.079 205 K HN 0.126 nan 8.250 nan 0.000 0.456 206 K N 1.048 121.454 120.400 0.010 0.000 2.138 206 K HA 0.025 4.345 4.320 -0.000 0.000 0.251 206 K C 0.764 177.597 176.600 0.388 0.000 1.015 206 K CA -0.371 55.891 56.287 -0.042 0.000 0.917 206 K CB 0.437 32.567 32.500 -0.616 0.000 1.021 206 K HN 0.297 nan 8.250 nan 0.000 0.485 207 N N -0.720 118.232 118.700 0.419 0.000 2.386 207 N HA -0.027 4.713 4.740 -0.000 0.000 0.291 207 N C 1.084 176.786 175.510 0.320 0.000 1.309 207 N CA -0.400 52.892 53.050 0.403 0.000 0.948 207 N CB -0.089 38.610 38.487 0.354 0.000 1.083 207 N HN 0.671 nan 8.380 nan 0.000 0.527 208 W N 0.247 121.553 121.300 0.009 0.000 2.424 208 W HA -0.004 4.656 4.660 -0.000 0.000 0.323 208 W C 1.706 178.309 176.519 0.141 0.000 1.175 208 W CA 1.059 58.458 57.345 0.090 0.000 1.312 208 W CB -0.665 28.787 29.460 -0.012 0.000 1.186 208 W HN 0.399 nan 8.180 nan 0.000 0.463 209 I N 1.380 122.130 120.570 0.301 0.000 2.227 209 I HA -0.429 3.740 4.170 -0.000 0.000 0.250 209 I C 2.411 178.558 176.117 0.049 0.000 1.087 209 I CA 1.921 63.317 61.300 0.161 0.000 1.352 209 I CB -0.758 37.361 38.000 0.198 0.000 1.043 209 I HN 0.262 nan 8.210 nan 0.000 0.425 210 Q N -0.960 118.901 119.800 0.102 0.000 2.245 210 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 210 Q C 1.984 178.104 176.000 0.200 0.000 0.955 210 Q CA 1.027 56.904 55.803 0.123 0.000 0.870 210 Q CB -0.029 28.740 28.738 0.052 0.000 0.945 210 Q HN 0.510 nan 8.270 nan 0.000 0.461 211 Y N 1.268 121.603 120.300 0.057 0.000 2.395 211 Y HA -0.134 4.416 4.550 -0.000 0.000 0.293 211 Y C 2.330 178.117 175.900 -0.188 0.000 1.123 211 Y CA 1.142 59.244 58.100 0.003 0.000 1.227 211 Y CB 0.259 38.655 38.460 -0.107 0.000 1.012 211 Y HN -0.010 nan 8.280 nan 0.000 0.552 212 K N 0.297 120.513 120.400 -0.307 0.000 1.975 212 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 212 K C 1.651 178.087 176.600 -0.273 0.000 1.041 212 K CA 1.681 57.664 56.287 -0.507 0.000 0.942 212 K CB -0.105 32.075 32.500 -0.534 0.000 0.729 212 K HN 0.050 nan 8.250 nan 0.000 0.439 213 E N 0.551 120.662 120.200 -0.148 0.000 2.338 213 E HA 0.025 4.375 4.350 -0.000 0.000 0.197 213 E C 0.937 177.472 176.600 -0.110 0.000 1.007 213 E CA 0.903 57.242 56.400 -0.102 0.000 0.849 213 E CB -0.217 29.466 29.700 -0.029 0.000 0.774 213 E HN 0.599 nan 8.360 nan 0.000 0.506 214 G N 1.175 109.927 108.800 -0.080 0.000 2.746 214 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.685 214 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.685 214 G C -0.505 174.346 174.900 -0.082 0.000 1.350 214 G CA -0.430 44.573 45.100 -0.161 0.000 0.837 214 G HN 0.231 nan 8.290 nan 0.000 0.564 215 F N -2.498 117.405 119.950 -0.078 0.000 2.807 215 F HA 0.879 5.406 4.527 -0.000 0.000 0.316 215 F C 0.583 176.290 175.800 -0.155 0.000 1.162 215 F CA 0.010 57.904 58.000 -0.176 0.000 0.910 215 F CB 0.838 39.655 39.000 -0.304 0.000 1.314 215 F HN 2.562 nan 8.300 nan 0.000 0.454 216 G N 0.406 109.196 108.800 -0.016 0.000 2.422 216 G HA2 0.252 4.212 3.960 -0.000 0.000 0.607 216 G HA3 0.252 4.212 3.960 -0.000 0.000 0.607 216 G C -2.290 172.467 174.900 -0.238 0.000 1.270 216 G CA -0.778 44.265 45.100 -0.094 0.000 0.992 216 G HN 1.313 nan 8.290 nan 0.000 0.499 217 H N -0.848 118.270 119.070 0.080 0.000 2.744 217 H HA 0.583 5.139 4.556 -0.000 0.000 0.339 217 H C 0.181 175.390 175.328 -0.199 0.000 1.004 217 H CA -0.839 55.183 56.048 -0.042 0.000 1.257 217 H CB 1.606 31.350 29.762 -0.030 0.000 1.552 217 H HN 0.476 nan 8.280 nan 0.000 0.522 218 L N 2.400 123.535 121.223 -0.147 0.000 2.371 218 L HA 0.342 4.681 4.340 -0.000 0.000 0.272 218 L C 0.440 177.203 176.870 -0.179 0.000 1.124 218 L CA -0.119 54.513 54.840 -0.347 0.000 0.816 218 L CB 1.302 43.188 42.059 -0.287 0.000 1.129 218 L HN 0.526 nan 8.230 nan 0.000 0.448 219 S N 2.786 118.366 115.700 -0.199 0.000 2.634 219 S HA 0.608 5.078 4.470 -0.000 0.000 0.296 219 S C -2.422 172.187 174.600 0.014 0.000 1.104 219 S CA -1.372 56.769 58.200 -0.099 0.000 0.920 219 S CB 2.103 65.230 63.200 -0.122 0.000 1.111 219 S HN 0.327 nan 8.310 nan 0.000 0.493 220 P HA 0.308 nan 4.420 nan 0.000 0.256 220 P C -0.115 177.294 177.300 0.182 0.000 1.384 220 P CA 0.146 63.325 63.100 0.131 0.000 0.879 220 P CB 0.288 32.019 31.700 0.052 0.000 1.403 221 T N -3.956 110.666 114.554 0.112 0.000 3.326 221 T HA 0.305 4.655 4.350 -0.000 0.000 0.302 221 T C 1.316 175.965 174.700 -0.084 0.000 0.908 221 T CA 0.181 62.337 62.100 0.094 0.000 0.933 221 T CB 0.238 69.129 68.868 0.038 0.000 1.194 221 T HN 0.099 nan 8.240 nan 0.000 0.585 222 G N 2.169 110.698 108.800 -0.452 0.000 2.175 222 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.265 222 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.265 222 G C 0.561 175.287 174.900 -0.290 0.000 0.979 222 G CA 0.742 45.394 45.100 -0.747 0.000 0.663 222 G HN 0.540 nan 8.290 nan 0.000 0.533 223 T N 1.185 115.642 114.554 -0.161 0.000 3.792 223 T HA 0.448 4.798 4.350 -0.000 0.000 0.233 223 T C 0.581 175.250 174.700 -0.052 0.000 0.860 223 T CA 1.311 63.363 62.100 -0.080 0.000 0.915 223 T CB -0.158 68.681 68.868 -0.048 0.000 1.216 223 T HN 1.113 nan 8.240 nan 0.000 0.664 224 T N -0.167 114.361 114.554 -0.043 0.000 2.840 224 T HA 0.349 4.698 4.350 -0.000 0.000 0.317 224 T C -1.872 172.928 174.700 0.165 0.000 1.401 224 T CA -0.998 61.127 62.100 0.042 0.000 1.028 224 T CB 1.730 70.617 68.868 0.031 0.000 1.317 224 T HN 0.204 nan 8.240 nan 0.000 0.495 225 E N 1.886 122.213 120.200 0.210 0.000 2.204 225 E HA 0.687 5.037 4.350 -0.000 0.000 0.276 225 E C -0.799 176.050 176.600 0.415 0.000 0.974 225 E CA -0.687 55.892 56.400 0.298 0.000 0.815 225 E CB 1.396 31.249 29.700 0.256 0.000 1.119 225 E HN 0.576 nan 8.360 nan 0.000 0.393 226 F N -1.141 118.877 119.950 0.114 0.000 3.052 226 F HA 0.572 5.099 4.527 -0.000 0.000 0.323 226 F C -2.011 173.810 175.800 0.035 0.000 1.178 226 F CA -1.390 56.606 58.000 -0.007 0.000 0.892 226 F CB 1.356 40.305 39.000 -0.085 0.000 1.416 226 F HN 0.567 nan 8.300 nan 0.000 0.488 227 W N 3.773 124.749 121.300 -0.540 0.000 2.525 227 W HA 0.331 4.991 4.660 -0.000 0.000 0.294 227 W C -0.574 175.643 176.519 -0.503 0.000 1.044 227 W CA -0.742 56.166 57.345 -0.728 0.000 1.169 227 W CB 1.256 30.043 29.460 -1.122 0.000 1.042 227 W HN 0.760 nan 8.180 nan 0.000 0.316 228 L N 3.830 124.804 121.223 -0.415 0.000 2.123 228 L HA -0.146 4.194 4.340 -0.000 0.000 0.217 228 L C 1.268 177.857 176.870 -0.469 0.000 1.081 228 L CA 2.548 57.212 54.840 -0.294 0.000 0.772 228 L CB -0.534 41.425 42.059 -0.166 0.000 0.890 228 L HN 0.653 nan 8.230 nan 0.000 0.437 229 G N -1.405 106.943 108.800 -0.755 0.000 3.400 229 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.679 229 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.679 229 G C -0.036 174.641 174.900 -0.373 0.000 1.239 229 G CA -0.092 44.769 45.100 -0.399 0.000 1.049 229 G HN 0.238 nan 8.290 nan 0.000 0.539 230 N N 0.449 119.024 118.700 -0.208 0.000 2.100 230 N HA -0.329 4.411 4.740 -0.000 0.000 0.199 230 N C 2.039 177.353 175.510 -0.326 0.000 1.017 230 N CA 2.066 54.916 53.050 -0.332 0.000 0.890 230 N CB -0.135 37.831 38.487 -0.868 0.000 1.080 230 N HN 0.738 nan 8.380 nan 0.000 0.525 231 E N 1.442 121.296 120.200 -0.578 0.000 2.132 231 E HA -0.271 4.079 4.350 -0.000 0.000 0.218 231 E C 1.557 178.159 176.600 0.004 0.000 1.058 231 E CA 1.860 58.163 56.400 -0.162 0.000 0.882 231 E CB -0.145 29.456 29.700 -0.165 0.000 0.774 231 E HN 0.305 nan 8.360 nan 0.000 0.467 232 K N -0.106 120.173 120.400 -0.201 0.000 1.977 232 K HA -0.145 4.175 4.320 -0.000 0.000 0.218 232 K C 2.358 178.904 176.600 -0.090 0.000 1.051 232 K CA 2.069 58.192 56.287 -0.273 0.000 0.953 232 K CB -0.665 31.393 32.500 -0.736 0.000 0.727 232 K HN 0.254 nan 8.250 nan 0.000 0.445 233 I N 0.841 121.312 120.570 -0.165 0.000 2.354 233 I HA -0.374 3.796 4.170 -0.000 0.000 0.258 233 I C 2.522 178.658 176.117 0.032 0.000 1.111 233 I CA 1.572 62.775 61.300 -0.162 0.000 1.390 233 I CB -0.810 37.065 38.000 -0.208 0.000 1.072 233 I HN 0.331 nan 8.210 nan 0.000 0.441 234 H N 1.767 120.864 119.070 0.044 0.000 2.265 234 H HA -0.065 4.491 4.556 -0.000 0.000 0.305 234 H C 2.139 177.521 175.328 0.090 0.000 1.054 234 H CA 1.669 57.787 56.048 0.117 0.000 1.296 234 H CB -0.589 29.299 29.762 0.208 0.000 1.395 234 H HN 0.131 nan 8.280 nan 0.000 0.502 235 L N -0.192 120.971 121.223 -0.100 0.000 2.123 235 L HA -0.259 4.081 4.340 -0.000 0.000 0.217 235 L C 2.642 179.494 176.870 -0.030 0.000 1.081 235 L CA 1.784 56.551 54.840 -0.121 0.000 0.772 235 L CB -0.553 41.562 42.059 0.092 0.000 0.890 235 L HN 0.406 nan 8.230 nan 0.000 0.437 236 I N -1.046 119.531 120.570 0.012 0.000 2.277 236 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 236 I C 2.752 178.834 176.117 -0.058 0.000 1.094 236 I CA 1.280 62.574 61.300 -0.011 0.000 1.393 236 I CB -0.226 37.732 38.000 -0.071 0.000 1.078 236 I HN 0.314 nan 8.210 nan 0.000 0.417 237 S N -0.139 115.501 115.700 -0.101 0.000 2.371 237 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 237 S C 1.685 176.402 174.600 0.194 0.000 1.029 237 S CA 1.258 59.467 58.200 0.015 0.000 0.978 237 S CB -1.016 62.300 63.200 0.193 0.000 0.833 237 S HN 0.495 nan 8.310 nan 0.000 0.466 238 T N 1.132 115.720 114.554 0.058 0.000 3.389 238 T HA 0.474 4.824 4.350 -0.000 0.000 0.238 238 T C -0.268 174.416 174.700 -0.026 0.000 1.178 238 T CA -0.884 61.226 62.100 0.018 0.000 1.117 238 T CB -0.612 68.237 68.868 -0.031 0.000 1.177 238 T HN 0.719 nan 8.240 nan 0.000 0.653 239 Q N -0.397 119.436 119.800 0.054 0.000 2.387 239 Q HA 0.679 5.019 4.340 -0.000 0.000 0.273 239 Q C 0.087 176.110 176.000 0.037 0.000 1.089 239 Q CA -1.175 54.648 55.803 0.033 0.000 0.824 239 Q CB 1.392 30.162 28.738 0.053 0.000 1.367 239 Q HN 0.087 nan 8.270 nan 0.000 0.443 240 S N 0.268 115.975 115.700 0.013 0.000 3.312 240 S HA -0.247 4.223 4.470 -0.000 0.000 0.388 240 S C 0.491 175.086 174.600 -0.008 0.000 1.020 240 S CA 0.732 58.931 58.200 -0.002 0.000 1.127 240 S CB -2.141 61.050 63.200 -0.014 0.000 0.892 240 S HN 1.581 nan 8.310 nan 0.000 0.475 241 A N -0.821 122.003 122.820 0.007 0.000 1.716 241 A HA -0.076 4.244 4.320 -0.000 0.000 0.234 241 A C 0.128 177.702 177.584 -0.016 0.000 1.206 241 A CA 1.280 53.322 52.037 0.008 0.000 0.747 241 A CB -1.180 17.825 19.000 0.010 0.000 1.176 241 A HN 0.849 nan 8.150 nan 0.000 0.274 242 I N 3.064 123.609 120.570 -0.041 0.000 2.619 242 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 242 I C -2.074 173.984 176.117 -0.098 0.000 1.100 242 I CA -2.320 58.919 61.300 -0.100 0.000 1.043 242 I CB 1.937 39.808 38.000 -0.214 0.000 1.239 242 I HN 0.328 nan 8.210 nan 0.000 0.420 243 P HA -0.017 nan 4.420 nan 0.000 0.262 243 P C -1.294 176.017 177.300 0.019 0.000 1.199 243 P CA 0.475 63.618 63.100 0.072 0.000 0.763 243 P CB 0.130 31.976 31.700 0.243 0.000 0.790 244 Y N 1.910 122.268 120.300 0.097 0.000 2.331 244 Y HA 0.461 5.011 4.550 -0.000 0.000 0.338 244 Y C 0.445 176.389 175.900 0.073 0.000 0.992 244 Y CA -1.018 57.137 58.100 0.092 0.000 1.121 244 Y CB 1.738 40.257 38.460 0.097 0.000 1.184 244 Y HN 0.434 nan 8.280 nan 0.000 0.469 245 A N 6.156 129.168 122.820 0.320 0.000 2.253 245 A HA 0.435 4.755 4.320 -0.000 0.000 0.316 245 A C -1.152 176.574 177.584 0.236 0.000 1.327 245 A CA -0.602 51.542 52.037 0.179 0.000 0.917 245 A CB 0.162 19.308 19.000 0.242 0.000 1.162 245 A HN 0.775 nan 8.150 nan 0.000 0.535 246 L N 2.712 124.022 121.223 0.145 0.000 2.380 246 L HA 0.567 4.907 4.340 -0.000 0.000 0.273 246 L C 0.403 177.302 176.870 0.048 0.000 1.138 246 L CA 0.250 55.084 54.840 -0.011 0.000 0.832 246 L CB 0.592 42.600 42.059 -0.085 0.000 1.124 246 L HN 0.784 nan 8.230 nan 0.000 0.454 247 R N 3.058 123.527 120.500 -0.050 0.000 2.854 247 R HA 0.868 5.208 4.340 -0.000 0.000 0.271 247 R C -1.937 174.193 176.300 -0.284 0.000 0.994 247 R CA -0.773 55.235 56.100 -0.152 0.000 0.945 247 R CB 1.959 32.070 30.300 -0.316 0.000 1.194 247 R HN 0.504 nan 8.270 nan 0.000 0.476 248 V N 2.401 122.120 119.914 -0.326 0.000 2.655 248 V HA 0.298 4.418 4.120 -0.000 0.000 0.301 248 V C -1.019 174.813 176.094 -0.437 0.000 1.082 248 V CA -0.814 61.229 62.300 -0.429 0.000 0.899 248 V CB 1.789 33.228 31.823 -0.639 0.000 1.014 248 V HN 0.826 nan 8.190 nan 0.000 0.429 249 E N 3.810 123.775 120.200 -0.392 0.000 2.222 249 E HA 0.747 5.097 4.350 -0.000 0.000 0.272 249 E C -1.557 174.841 176.600 -0.337 0.000 0.982 249 E CA -0.918 55.272 56.400 -0.350 0.000 0.842 249 E CB 2.438 31.970 29.700 -0.281 0.000 1.144 249 E HN 0.287 nan 8.360 nan 0.000 0.397 250 L N 1.834 122.863 121.223 -0.323 0.000 2.410 250 L HA 0.330 4.670 4.340 -0.000 0.000 0.270 250 L C -0.650 176.194 176.870 -0.044 0.000 0.983 250 L CA -0.281 54.452 54.840 -0.178 0.000 0.822 250 L CB 1.946 43.915 42.059 -0.150 0.000 1.285 250 L HN 0.515 nan 8.230 nan 0.000 0.409 251 E N 1.386 121.610 120.200 0.040 0.000 2.176 251 E HA 0.444 4.794 4.350 -0.000 0.000 0.267 251 E C -1.408 175.255 176.600 0.105 0.000 0.893 251 E CA -0.673 55.761 56.400 0.058 0.000 0.761 251 E CB 1.567 31.224 29.700 -0.072 0.000 1.133 251 E HN 0.693 nan 8.360 nan 0.000 0.409 252 D N 1.644 122.182 120.400 0.230 0.000 2.229 252 D HA 0.143 4.783 4.640 -0.000 0.000 0.249 252 D C -0.303 176.079 176.300 0.136 0.000 1.027 252 D CA -0.636 53.513 54.000 0.249 0.000 0.923 252 D CB 0.513 41.492 40.800 0.299 0.000 1.174 252 D HN 0.417 nan 8.370 nan 0.000 0.443 253 W N 0.406 121.807 121.300 0.167 0.000 3.468 253 W HA 0.186 4.845 4.660 -0.000 0.000 0.327 253 W C 0.388 176.976 176.519 0.115 0.000 1.259 253 W CA -0.350 57.070 57.345 0.124 0.000 1.706 253 W CB -0.563 28.964 29.460 0.111 0.000 1.007 253 W HN 0.362 nan 8.180 nan 0.000 0.764 254 N N -1.173 117.689 118.700 0.269 0.000 2.257 254 N HA 0.256 4.996 4.740 -0.000 0.000 0.200 254 N C 1.563 177.157 175.510 0.141 0.000 1.163 254 N CA 1.006 54.168 53.050 0.187 0.000 0.891 254 N CB 0.965 39.541 38.487 0.149 0.000 1.067 254 N HN 0.253 nan 8.380 nan 0.000 0.497 255 G N 1.295 110.173 108.800 0.131 0.000 2.475 255 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.198 255 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.198 255 G C 0.010 174.969 174.900 0.098 0.000 2.226 255 G CA -0.400 44.757 45.100 0.095 0.000 1.626 255 G HN 0.229 nan 8.290 nan 0.000 0.534 256 R N 1.199 121.772 120.500 0.122 0.000 3.213 256 R HA 0.474 4.814 4.340 -0.000 0.000 0.284 256 R C 0.906 177.310 176.300 0.173 0.000 1.096 256 R CA 1.314 57.493 56.100 0.132 0.000 1.168 256 R CB -0.229 30.163 30.300 0.154 0.000 1.133 256 R HN 0.786 nan 8.270 nan 0.000 0.540 257 T N -3.626 111.008 114.554 0.134 0.000 2.626 257 T HA 0.555 4.905 4.350 -0.000 0.000 0.299 257 T C -0.571 174.009 174.700 -0.199 0.000 1.181 257 T CA -0.520 61.601 62.100 0.036 0.000 1.053 257 T CB 1.403 70.235 68.868 -0.061 0.000 1.566 257 T HN 0.699 nan 8.240 nan 0.000 0.486 258 S N -0.751 114.625 115.700 -0.540 0.000 2.973 258 S HA 0.911 5.381 4.470 -0.000 0.000 0.317 258 S C -0.769 173.543 174.600 -0.481 0.000 1.196 258 S CA -0.105 57.684 58.200 -0.684 0.000 0.894 258 S CB 1.360 63.628 63.200 -1.554 0.000 1.292 258 S HN 1.720 nan 8.310 nan 0.000 0.614 259 T N -1.178 113.125 114.554 -0.418 0.000 2.983 259 T HA 0.580 4.929 4.350 -0.000 0.000 0.357 259 T C -2.253 172.361 174.700 -0.143 0.000 1.830 259 T CA 0.036 61.964 62.100 -0.287 0.000 1.080 259 T CB 0.724 69.469 68.868 -0.204 0.000 1.675 259 T HN 2.144 nan 8.240 nan 0.000 0.497 260 A N 3.258 126.022 122.820 -0.094 0.000 2.611 260 A HA 0.636 4.956 4.320 -0.000 0.000 0.282 260 A C -1.139 176.562 177.584 0.195 0.000 1.114 260 A CA -0.720 51.423 52.037 0.178 0.000 0.800 260 A CB 0.689 19.949 19.000 0.434 0.000 1.325 260 A HN 0.783 nan 8.150 nan 0.000 0.411 261 D N 0.717 121.180 120.400 0.106 0.000 2.312 261 D HA 0.609 5.249 4.640 -0.000 0.000 0.248 261 D C -0.460 176.021 176.300 0.300 0.000 1.086 261 D CA 0.524 54.608 54.000 0.139 0.000 0.948 261 D CB 0.683 41.517 40.800 0.055 0.000 1.162 261 D HN 0.552 nan 8.370 nan 0.000 0.446 262 Y N -0.747 119.505 120.300 -0.081 0.000 2.605 262 Y HA 0.622 5.172 4.550 -0.000 0.000 0.343 262 Y C -0.229 175.514 175.900 -0.262 0.000 1.036 262 Y CA -1.635 56.397 58.100 -0.113 0.000 1.065 262 Y CB 1.930 40.375 38.460 -0.024 0.000 1.288 262 Y HN 0.422 nan 8.280 nan 0.000 0.481 263 A N 1.476 124.098 122.820 -0.331 0.000 2.340 263 A HA 0.691 5.011 4.320 -0.000 0.000 0.331 263 A C -0.726 176.703 177.584 -0.258 0.000 1.140 263 A CA -0.827 50.815 52.037 -0.659 0.000 0.801 263 A CB 0.803 18.902 19.000 -1.501 0.000 1.234 263 A HN 0.891 nan 8.150 nan 0.000 0.469 264 M N 0.703 120.177 119.600 -0.209 0.000 3.355 264 M HA -0.162 4.318 4.480 -0.000 0.000 0.169 264 M C -0.706 175.667 176.300 0.122 0.000 1.360 264 M CA 0.557 55.858 55.300 0.002 0.000 0.874 264 M CB -1.550 31.047 32.600 -0.004 0.000 1.274 264 M HN 0.678 nan 8.290 nan 0.000 0.621 265 F N 2.519 122.507 119.950 0.063 0.000 2.375 265 F HA 0.709 5.236 4.527 -0.000 0.000 0.333 265 F C 0.392 176.217 175.800 0.042 0.000 1.104 265 F CA 0.151 58.189 58.000 0.063 0.000 1.149 265 F CB 0.729 39.739 39.000 0.016 0.000 1.190 265 F HN 0.308 nan 8.300 nan 0.000 0.533 266 K N 3.469 123.419 120.400 -0.749 0.000 2.578 266 K HA 0.553 4.872 4.320 -0.000 0.000 0.269 266 K C -1.974 174.318 176.600 -0.512 0.000 0.941 266 K CA -0.902 55.172 56.287 -0.355 0.000 0.847 266 K CB 2.482 34.901 32.500 -0.135 0.000 1.397 266 K HN 0.356 nan 8.250 nan 0.000 0.422 267 V N 1.849 121.710 119.914 -0.089 0.000 2.462 267 V HA 0.402 4.522 4.120 -0.000 0.000 0.288 267 V C 0.354 176.574 176.094 0.211 0.000 1.020 267 V CA -0.818 61.514 62.300 0.053 0.000 0.857 267 V CB 1.531 33.506 31.823 0.254 0.000 1.013 267 V HN 0.940 nan 8.190 nan 0.000 0.431 268 G N 5.721 114.558 108.800 0.062 0.000 2.683 268 G HA2 0.452 4.412 3.960 -0.000 0.000 0.260 268 G HA3 0.452 4.412 3.960 -0.000 0.000 0.260 268 G C -2.424 172.153 174.900 -0.539 0.000 1.238 268 G CA -0.952 44.116 45.100 -0.052 0.000 0.934 268 G HN 0.521 nan 8.290 nan 0.000 0.534 269 P HA 0.069 nan 4.420 nan 0.000 0.272 269 P C 0.520 177.358 177.300 -0.770 0.000 1.223 269 P CA -0.147 62.441 63.100 -0.852 0.000 0.784 269 P CB 1.310 32.784 31.700 -0.377 0.000 0.923 270 E N 2.216 121.848 120.200 -0.947 0.000 2.279 270 E HA -0.313 4.037 4.350 -0.000 0.000 0.205 270 E C 1.644 178.119 176.600 -0.208 0.000 1.028 270 E CA 1.856 57.887 56.400 -0.614 0.000 0.830 270 E CB -0.347 29.387 29.700 0.057 0.000 0.736 270 E HN 0.514 nan 8.360 nan 0.000 0.478 271 A N 0.643 123.356 122.820 -0.178 0.000 1.873 271 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 271 A C 1.793 179.326 177.584 -0.084 0.000 1.186 271 A CA 1.647 53.628 52.037 -0.093 0.000 0.616 271 A CB -0.186 18.774 19.000 -0.067 0.000 0.823 271 A HN 0.301 nan 8.150 nan 0.000 0.442 272 D N -1.145 119.189 120.400 -0.111 0.000 2.460 272 D HA 0.222 4.862 4.640 -0.000 0.000 0.229 272 D C 0.302 176.579 176.300 -0.038 0.000 1.170 272 D CA -0.029 53.935 54.000 -0.058 0.000 0.827 272 D CB -0.007 40.759 40.800 -0.056 0.000 0.973 272 D HN 0.148 nan 8.370 nan 0.000 0.496 273 K N -0.793 119.572 120.400 -0.058 0.000 3.404 273 K HA -0.282 4.038 4.320 -0.000 0.000 0.197 273 K C -0.608 175.797 176.600 -0.325 0.000 1.428 273 K CA 1.029 57.379 56.287 0.103 0.000 0.493 273 K CB -1.434 31.297 32.500 0.384 0.000 0.716 273 K HN 0.270 nan 8.250 nan 0.000 0.696 274 Y N 0.919 121.411 120.300 0.320 0.000 2.569 274 Y HA 0.301 4.851 4.550 -0.000 0.000 0.310 274 Y C 0.527 176.684 175.900 0.428 0.000 1.021 274 Y CA -0.396 57.822 58.100 0.195 0.000 1.152 274 Y CB 0.897 39.330 38.460 -0.044 0.000 1.140 274 Y HN 0.264 nan 8.280 nan 0.000 0.621 275 R N 1.806 122.486 120.500 0.300 0.000 2.590 275 R HA 0.335 4.675 4.340 -0.000 0.000 0.274 275 R C -0.517 175.752 176.300 -0.051 0.000 1.061 275 R CA -0.145 56.080 56.100 0.208 0.000 1.081 275 R CB 0.640 30.981 30.300 0.068 0.000 0.984 275 R HN 0.630 nan 8.270 nan 0.000 0.448 276 L N 2.898 123.876 121.223 -0.409 0.000 2.387 276 L HA 0.556 4.896 4.340 -0.000 0.000 0.266 276 L C -0.867 175.716 176.870 -0.478 0.000 1.059 276 L CA -0.238 54.138 54.840 -0.773 0.000 0.801 276 L CB 1.830 42.946 42.059 -1.571 0.000 1.223 276 L HN 0.976 nan 8.230 nan 0.000 0.456 277 T N -0.107 114.161 114.554 -0.477 0.000 2.977 277 T HA 0.520 4.870 4.350 -0.000 0.000 0.345 277 T C -1.363 173.200 174.700 -0.227 0.000 1.562 277 T CA -0.659 61.230 62.100 -0.352 0.000 1.090 277 T CB 1.261 69.973 68.868 -0.259 0.000 1.383 277 T HN 0.801 nan 8.240 nan 0.000 0.484 278 Y N -0.696 119.560 120.300 -0.074 0.000 2.465 278 Y HA 0.809 5.359 4.550 -0.000 0.000 0.323 278 Y C 0.513 176.456 175.900 0.071 0.000 1.191 278 Y CA -0.989 57.131 58.100 0.034 0.000 1.082 278 Y CB 0.634 39.239 38.460 0.241 0.000 1.334 278 Y HN 0.870 nan 8.280 nan 0.000 0.449 279 A N 2.967 125.883 122.820 0.160 0.000 1.832 279 A HA 0.230 4.550 4.320 -0.000 0.000 0.214 279 A C 0.208 177.994 177.584 0.336 0.000 1.200 279 A CA 2.288 54.426 52.037 0.169 0.000 0.610 279 A CB -0.712 18.399 19.000 0.185 0.000 0.842 279 A HN 1.117 nan 8.150 nan 0.000 0.444 280 Y N -5.035 115.390 120.300 0.209 0.000 2.876 280 Y HA 0.670 5.220 4.550 -0.000 0.000 0.317 280 Y C -0.686 175.293 175.900 0.132 0.000 1.369 280 Y CA -2.250 55.960 58.100 0.183 0.000 1.101 280 Y CB 0.532 39.047 38.460 0.093 0.000 1.346 280 Y HN 0.125 nan 8.280 nan 0.000 0.505 281 F N 1.813 121.812 119.950 0.082 0.000 2.310 281 F HA 0.710 5.236 4.527 -0.000 0.000 0.365 281 F C 0.746 176.532 175.800 -0.023 0.000 1.080 281 F CA -1.198 56.636 58.000 -0.277 0.000 1.187 281 F CB 0.700 39.488 39.000 -0.354 0.000 1.465 281 F HN 0.776 nan 8.300 nan 0.000 0.496 282 A N 3.918 126.459 122.820 -0.466 0.000 2.285 282 A HA 0.336 4.656 4.320 -0.000 0.000 0.214 282 A C 1.458 178.744 177.584 -0.497 0.000 1.188 282 A CA 1.165 53.025 52.037 -0.295 0.000 0.707 282 A CB -1.588 17.284 19.000 -0.214 0.000 0.771 282 A HN 1.755 nan 8.150 nan 0.000 0.488 283 G N -3.446 104.548 108.800 -1.342 0.000 2.592 283 G HA2 0.533 4.493 3.960 -0.000 0.000 0.684 283 G HA3 0.533 4.493 3.960 -0.000 0.000 0.684 283 G C 0.253 174.790 174.900 -0.605 0.000 1.291 283 G CA -0.144 44.336 45.100 -1.033 0.000 0.891 283 G HN 2.474 nan 8.290 nan 0.000 0.544 284 G N -0.740 107.986 108.800 -0.123 0.000 2.760 284 G HA2 0.522 4.482 3.960 -0.000 0.000 0.540 284 G HA3 0.522 4.482 3.960 -0.000 0.000 0.540 284 G C 0.214 175.191 174.900 0.129 0.000 1.476 284 G CA 0.556 45.675 45.100 0.031 0.000 0.949 284 G HN 2.055 nan 8.290 nan 0.000 0.633 285 D N 0.471 120.888 120.400 0.027 0.000 2.400 285 D HA 0.118 4.758 4.640 -0.000 0.000 0.242 285 D C 1.442 177.717 176.300 -0.043 0.000 1.077 285 D CA 1.183 55.197 54.000 0.022 0.000 0.943 285 D CB 0.231 41.026 40.800 -0.008 0.000 0.882 285 D HN 0.759 nan 8.370 nan 0.000 0.529 286 A N 0.153 122.953 122.820 -0.033 0.000 1.909 286 A HA 0.576 4.896 4.320 -0.000 0.000 0.210 286 A C 1.317 179.034 177.584 0.221 0.000 1.273 286 A CA 0.815 52.802 52.037 -0.084 0.000 0.654 286 A CB 0.059 19.003 19.000 -0.094 0.000 0.945 286 A HN 0.674 nan 8.150 nan 0.000 0.471 287 G N -0.405 108.569 108.800 0.290 0.000 2.653 287 G HA2 0.225 4.185 3.960 -0.000 0.000 0.656 287 G HA3 0.225 4.185 3.960 -0.000 0.000 0.656 287 G C -1.329 173.456 174.900 -0.191 0.000 1.419 287 G CA -0.203 44.935 45.100 0.063 0.000 0.862 287 G HN 0.353 nan 8.290 nan 0.000 0.639 288 D N 1.091 120.894 120.400 -0.994 0.000 2.359 288 D HA 0.485 5.125 4.640 -0.000 0.000 0.273 288 D C 1.258 177.285 176.300 -0.455 0.000 1.362 288 D CA 1.215 54.511 54.000 -1.174 0.000 1.010 288 D CB 0.602 40.461 40.800 -1.568 0.000 1.090 288 D HN 0.842 nan 8.370 nan 0.000 0.521 289 A N 3.769 126.399 122.820 -0.316 0.000 1.973 289 A HA 0.011 4.331 4.320 -0.000 0.000 0.210 289 A C 1.644 179.199 177.584 -0.049 0.000 1.200 289 A CA 0.051 51.761 52.037 -0.544 0.000 0.707 289 A CB -0.278 17.712 19.000 -1.683 0.000 0.862 289 A HN 0.531 nan 8.150 nan 0.000 0.461 290 F N 1.178 121.206 119.950 0.130 0.000 2.333 290 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 290 F C 1.841 177.906 175.800 0.441 0.000 1.083 290 F CA 1.098 59.370 58.000 0.454 0.000 1.395 290 F CB -0.731 38.544 39.000 0.459 0.000 1.056 290 F HN 0.395 nan 8.300 nan 0.000 0.529 291 D N -0.407 120.261 120.400 0.445 0.000 2.309 291 D HA 0.144 4.784 4.640 -0.000 0.000 0.212 291 D C 1.052 177.454 176.300 0.170 0.000 0.968 291 D CA 1.296 55.472 54.000 0.295 0.000 0.882 291 D CB 0.037 40.914 40.800 0.128 0.000 0.918 291 D HN 0.346 nan 8.370 nan 0.000 0.503 292 G N -1.327 107.565 108.800 0.153 0.000 2.479 292 G HA2 0.198 4.158 3.960 -0.000 0.000 0.686 292 G HA3 0.198 4.158 3.960 -0.000 0.000 0.686 292 G C -1.369 173.579 174.900 0.081 0.000 1.295 292 G CA -0.520 44.617 45.100 0.063 0.000 0.922 292 G HN 0.396 nan 8.290 nan 0.000 0.582 293 F N 0.618 120.423 119.950 -0.242 0.000 2.656 293 F HA 0.557 5.084 4.527 -0.000 0.000 0.326 293 F C -1.472 174.022 175.800 -0.511 0.000 1.109 293 F CA -1.235 56.557 58.000 -0.346 0.000 1.086 293 F CB 1.849 40.610 39.000 -0.399 0.000 1.324 293 F HN 0.674 nan 8.300 nan 0.000 0.511 294 D N 4.984 124.975 120.400 -0.681 0.000 2.365 294 D HA 0.279 4.919 4.640 -0.000 0.000 0.237 294 D C 0.654 176.317 176.300 -1.061 0.000 1.190 294 D CA 0.009 53.587 54.000 -0.702 0.000 0.867 294 D CB 0.359 40.997 40.800 -0.271 0.000 1.050 294 D HN 0.323 nan 8.370 nan 0.000 0.491 295 F N 2.341 121.824 119.950 -0.778 0.000 2.451 295 F HA 0.151 4.678 4.527 -0.000 0.000 0.299 295 F C 2.402 178.022 175.800 -0.301 0.000 1.101 295 F CA 0.853 58.478 58.000 -0.625 0.000 1.436 295 F CB -0.222 38.550 39.000 -0.380 0.000 1.074 295 F HN 0.655 nan 8.300 nan 0.000 0.553 296 G N -0.361 108.384 108.800 -0.090 0.000 2.179 296 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 296 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 296 G C -0.054 174.851 174.900 0.008 0.000 0.990 296 G CA 0.073 45.154 45.100 -0.031 0.000 0.646 296 G HN 0.337 nan 8.290 nan 0.000 0.517 297 D N 1.392 121.817 120.400 0.041 0.000 3.057 297 D HA 0.511 5.151 4.640 -0.000 0.000 0.246 297 D C 0.056 176.378 176.300 0.037 0.000 1.238 297 D CA 0.902 54.931 54.000 0.047 0.000 0.949 297 D CB 0.342 41.181 40.800 0.066 0.000 1.086 297 D HN 0.582 nan 8.370 nan 0.000 0.487 298 D N -1.368 119.044 120.400 0.020 0.000 10.755 298 D HA -0.120 4.520 4.640 -0.000 0.000 0.295 298 D C -2.275 174.037 176.300 0.020 0.000 3.126 298 D CA -0.667 53.348 54.000 0.024 0.000 2.906 298 D CB 0.081 40.900 40.800 0.032 0.000 1.223 298 D HN -0.054 nan 8.370 nan 0.000 0.938 299 P HA -0.008 nan 4.420 nan 0.000 0.213 299 P C 0.173 177.506 177.300 0.055 0.000 1.170 299 P CA 0.796 63.911 63.100 0.025 0.000 0.893 299 P CB 0.167 31.882 31.700 0.026 0.000 0.784 300 S N 0.492 116.261 115.700 0.115 0.000 3.911 300 S HA -0.029 4.441 4.470 -0.000 0.000 0.188 300 S C 0.391 175.147 174.600 0.260 0.000 1.147 300 S CA 0.716 59.065 58.200 0.248 0.000 0.961 300 S CB -1.314 62.123 63.200 0.395 0.000 1.582 300 S HN 0.132 nan 8.310 nan 0.000 0.458 301 D N 0.003 120.466 120.400 0.105 0.000 2.525 301 D HA 0.176 4.816 4.640 -0.000 0.000 0.231 301 D C 1.438 177.664 176.300 -0.123 0.000 1.216 301 D CA 0.124 54.115 54.000 -0.014 0.000 0.813 301 D CB 0.407 41.143 40.800 -0.107 0.000 1.108 301 D HN 0.193 nan 8.370 nan 0.000 0.524 302 K N -0.587 119.791 120.400 -0.037 0.000 2.225 302 K HA 0.153 4.473 4.320 -0.000 0.000 0.204 302 K C 1.473 178.067 176.600 -0.010 0.000 1.047 302 K CA 0.347 56.607 56.287 -0.045 0.000 0.970 302 K CB -0.566 31.932 32.500 -0.004 0.000 0.939 302 K HN -0.013 nan 8.250 nan 0.000 0.472 303 F N 0.248 120.119 119.950 -0.133 0.000 2.307 303 F HA -0.021 4.506 4.527 -0.000 0.000 0.301 303 F C 0.947 176.535 175.800 -0.354 0.000 1.076 303 F CA 1.279 59.120 58.000 -0.265 0.000 1.383 303 F CB 0.013 38.772 39.000 -0.402 0.000 1.055 303 F HN 0.042 nan 8.300 nan 0.000 0.526 304 F N -0.669 119.156 119.950 -0.208 0.000 2.717 304 F HA 0.115 4.642 4.527 -0.000 0.000 0.295 304 F C 2.161 177.784 175.800 -0.295 0.000 1.117 304 F CA 0.942 58.762 58.000 -0.300 0.000 1.361 304 F CB -0.654 38.258 39.000 -0.147 0.000 1.112 304 F HN -0.044 nan 8.300 nan 0.000 0.594 305 T N -3.260 111.230 114.554 -0.105 0.000 3.244 305 T HA 0.191 4.541 4.350 -0.000 0.000 0.254 305 T C 0.562 175.126 174.700 -0.225 0.000 1.024 305 T CA -0.129 61.879 62.100 -0.153 0.000 0.920 305 T CB -0.289 68.489 68.868 -0.150 0.000 1.042 305 T HN 0.012 nan 8.240 nan 0.000 0.572 306 S N -0.068 115.467 115.700 -0.275 0.000 2.578 306 S HA 0.459 4.929 4.470 -0.000 0.000 0.283 306 S C 0.289 174.684 174.600 -0.342 0.000 1.195 306 S CA -0.501 57.593 58.200 -0.176 0.000 1.050 306 S CB 0.868 63.982 63.200 -0.144 0.000 1.012 306 S HN 0.533 nan 8.310 nan 0.000 0.511 307 H N 1.823 120.941 119.070 0.080 0.000 2.657 307 H HA 0.296 4.852 4.556 -0.000 0.000 0.262 307 H C 0.447 175.712 175.328 -0.105 0.000 0.965 307 H CA 0.115 56.135 56.048 -0.047 0.000 1.184 307 H CB -0.502 29.059 29.762 -0.334 0.000 1.443 307 H HN 0.660 nan 8.280 nan 0.000 0.462 308 N N 1.525 120.321 118.700 0.160 0.000 1.923 308 N HA -0.059 4.681 4.740 -0.000 0.000 0.305 308 N C 1.259 176.664 175.510 -0.175 0.000 1.339 308 N CA 1.503 54.481 53.050 -0.120 0.000 0.825 308 N CB -0.134 38.162 38.487 -0.318 0.000 1.095 308 N HN 0.715 nan 8.380 nan 0.000 0.498 309 G N 2.955 111.629 108.800 -0.211 0.000 2.213 309 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 309 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 309 G C 0.026 174.888 174.900 -0.064 0.000 0.991 309 G CA 0.180 45.196 45.100 -0.140 0.000 0.629 309 G HN 0.575 nan 8.290 nan 0.000 0.517 310 M N 2.538 122.118 119.600 -0.033 0.000 2.307 310 M HA 0.231 4.711 4.480 -0.000 0.000 0.346 310 M C 1.267 177.694 176.300 0.211 0.000 1.552 310 M CA 0.127 55.482 55.300 0.092 0.000 1.116 310 M CB -0.058 32.648 32.600 0.176 0.000 1.889 310 M HN 0.432 nan 8.290 nan 0.000 0.460 311 Q N 1.225 121.156 119.800 0.218 0.000 3.159 311 Q HA 0.110 4.450 4.340 -0.000 0.000 0.197 311 Q C -0.559 175.773 176.000 0.553 0.000 1.171 311 Q CA 0.446 56.443 55.803 0.323 0.000 1.232 311 Q CB 0.319 29.189 28.738 0.221 0.000 1.363 311 Q HN 0.551 nan 8.270 nan 0.000 0.699 312 F N -0.398 119.801 119.950 0.414 0.000 2.425 312 F HA 0.320 4.846 4.527 -0.000 0.000 0.331 312 F C -0.652 175.339 175.800 0.318 0.000 1.085 312 F CA -0.214 57.956 58.000 0.283 0.000 1.028 312 F CB 1.642 40.802 39.000 0.266 0.000 1.177 312 F HN 0.195 nan 8.300 nan 0.000 0.487 313 S N 2.111 117.550 115.700 -0.435 0.000 2.575 313 S HA 0.563 5.033 4.470 -0.000 0.000 0.278 313 S C -0.790 173.641 174.600 -0.282 0.000 1.139 313 S CA -0.796 57.321 58.200 -0.137 0.000 0.954 313 S CB 1.677 64.851 63.200 -0.044 0.000 1.054 313 S HN 0.768 nan 8.310 nan 0.000 0.483 314 T N -0.255 114.309 114.554 0.017 0.000 2.924 314 T HA 0.473 4.823 4.350 -0.000 0.000 0.291 314 T C 1.424 176.129 174.700 0.009 0.000 1.045 314 T CA -1.098 61.005 62.100 0.005 0.000 1.015 314 T CB 0.885 69.838 68.868 0.142 0.000 1.103 314 T HN 0.848 nan 8.240 nan 0.000 0.496 315 W N 2.400 123.749 121.300 0.082 0.000 2.303 315 W HA -0.216 4.444 4.660 -0.000 0.000 0.287 315 W C 0.350 176.919 176.519 0.082 0.000 1.213 315 W CA 1.965 59.357 57.345 0.079 0.000 1.203 315 W CB -0.780 28.726 29.460 0.078 0.000 1.136 315 W HN 0.814 nan 8.180 nan 0.000 0.547 316 D N -0.394 119.437 120.400 -0.948 0.000 2.379 316 D HA 0.023 4.662 4.640 -0.000 0.000 0.208 316 D C -0.421 175.615 176.300 -0.440 0.000 1.065 316 D CA -0.139 53.263 54.000 -0.997 0.000 0.848 316 D CB -0.784 38.994 40.800 -1.703 0.000 0.949 316 D HN 0.136 nan 8.370 nan 0.000 0.509 317 N N 0.918 119.466 118.700 -0.253 0.000 2.573 317 N HA 0.090 4.830 4.740 -0.000 0.000 0.262 317 N C -1.676 173.772 175.510 -0.103 0.000 1.029 317 N CA -0.423 52.486 53.050 -0.236 0.000 0.882 317 N CB 1.237 39.478 38.487 -0.410 0.000 1.204 317 N HN -0.149 nan 8.380 nan 0.000 0.519 318 D N 1.976 122.320 120.400 -0.094 0.000 2.336 318 D HA 0.194 4.833 4.640 -0.000 0.000 0.249 318 D C -0.398 175.888 176.300 -0.022 0.000 1.213 318 D CA 0.284 54.264 54.000 -0.032 0.000 0.870 318 D CB 0.490 41.274 40.800 -0.026 0.000 1.076 318 D HN 0.589 nan 8.370 nan 0.000 0.483 319 N N 1.912 120.625 118.700 0.022 0.000 2.232 319 N HA 0.063 4.803 4.740 -0.000 0.000 0.240 319 N C -0.932 174.624 175.510 0.077 0.000 1.307 319 N CA -0.461 52.618 53.050 0.048 0.000 0.859 319 N CB 0.795 39.333 38.487 0.085 0.000 1.260 319 N HN 0.421 nan 8.380 nan 0.000 0.501 320 D N -0.442 120.005 120.400 0.079 0.000 2.447 320 D HA 0.195 4.835 4.640 -0.000 0.000 0.265 320 D C 0.184 176.550 176.300 0.110 0.000 1.250 320 D CA -0.269 53.796 54.000 0.108 0.000 1.046 320 D CB 0.769 41.649 40.800 0.133 0.000 1.095 320 D HN -0.309 nan 8.370 nan 0.000 0.555 321 K N -0.251 120.235 120.400 0.145 0.000 3.174 321 K HA 0.277 4.597 4.320 -0.000 0.000 0.207 321 K C -1.452 175.284 176.600 0.227 0.000 1.190 321 K CA -0.574 55.815 56.287 0.170 0.000 1.054 321 K CB -0.308 32.309 32.500 0.196 0.000 1.154 321 K HN 0.488 nan 8.250 nan 0.000 0.495 322 F N 0.826 120.772 119.950 -0.007 0.000 2.630 322 F HA 0.129 4.656 4.527 -0.000 0.000 0.325 322 F C 0.860 176.639 175.800 -0.036 0.000 1.184 322 F CA -1.276 56.688 58.000 -0.061 0.000 1.011 322 F CB 1.235 40.166 39.000 -0.116 0.000 1.268 322 F HN 0.220 nan 8.300 nan 0.000 0.480 323 E N 2.586 122.431 120.200 -0.592 0.000 2.448 323 E HA 0.088 4.438 4.350 -0.000 0.000 0.203 323 E C 0.747 176.948 176.600 -0.665 0.000 1.046 323 E CA 0.804 56.900 56.400 -0.507 0.000 0.871 323 E CB -0.019 29.476 29.700 -0.342 0.000 0.790 323 E HN 0.635 nan 8.360 nan 0.000 0.545 324 G N 0.793 108.786 108.800 -1.346 0.000 2.488 324 G HA2 0.150 4.110 3.960 -0.000 0.000 0.318 324 G HA3 0.150 4.110 3.960 -0.000 0.000 0.318 324 G C -1.086 173.739 174.900 -0.125 0.000 1.188 324 G CA -0.920 43.766 45.100 -0.690 0.000 0.944 324 G HN 0.190 nan 8.290 nan 0.000 0.495 325 N N 0.294 119.039 118.700 0.076 0.000 2.807 325 N HA 0.095 4.835 4.740 -0.000 0.000 0.259 325 N C 1.434 177.065 175.510 0.202 0.000 1.149 325 N CA -0.678 52.451 53.050 0.133 0.000 1.042 325 N CB 0.044 38.609 38.487 0.131 0.000 1.367 325 N HN 0.375 nan 8.380 nan 0.000 0.516 326 c N 1.934 120.679 118.600 0.242 0.000 2.369 326 c HA -0.312 4.258 4.570 -0.000 0.000 0.273 326 c C 2.696 176.852 174.090 0.111 0.000 1.172 326 c CA 1.656 58.068 56.329 0.138 0.000 1.791 326 c CB -1.207 41.359 42.510 0.093 0.000 2.086 326 c HN 0.883 nan 8.230 nan 0.000 0.459 327 A N -0.314 122.580 122.820 0.124 0.000 1.851 327 A HA -0.265 4.054 4.320 -0.000 0.000 0.216 327 A C 2.152 179.858 177.584 0.204 0.000 1.195 327 A CA 2.033 54.151 52.037 0.135 0.000 0.622 327 A CB -0.820 18.236 19.000 0.095 0.000 0.831 327 A HN 0.746 nan 8.150 nan 0.000 0.444 328 E N -0.256 120.088 120.200 0.239 0.000 2.204 328 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 328 E C 1.524 178.242 176.600 0.197 0.000 0.989 328 E CA 0.952 57.508 56.400 0.260 0.000 0.824 328 E CB -0.124 29.748 29.700 0.287 0.000 0.756 328 E HN 0.759 nan 8.360 nan 0.000 0.477 329 Q N -0.286 119.633 119.800 0.198 0.000 2.329 329 Q HA 0.010 4.350 4.340 -0.000 0.000 0.208 329 Q C 0.074 176.212 176.000 0.231 0.000 0.934 329 Q CA 0.220 56.153 55.803 0.217 0.000 0.951 329 Q CB 0.554 29.435 28.738 0.240 0.000 1.017 329 Q HN 0.254 nan 8.270 nan 0.000 0.490 330 D N -1.206 119.328 120.400 0.222 0.000 2.430 330 D HA 0.057 4.697 4.640 -0.000 0.000 0.289 330 D C 0.268 176.715 176.300 0.246 0.000 1.215 330 D CA 0.378 54.546 54.000 0.280 0.000 0.838 330 D CB 1.114 42.112 40.800 0.330 0.000 1.290 330 D HN 0.260 nan 8.370 nan 0.000 0.521 331 G N 2.541 111.461 108.800 0.199 0.000 2.374 331 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.289 331 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.289 331 G C 0.272 175.280 174.900 0.180 0.000 1.004 331 G CA 1.059 46.254 45.100 0.158 0.000 1.292 331 G HN 0.520 nan 8.290 nan 0.000 0.502 332 S N -0.926 114.905 115.700 0.219 0.000 2.815 332 S HA 0.911 5.381 4.470 -0.000 0.000 0.296 332 S C -0.104 174.504 174.600 0.014 0.000 1.224 332 S CA 0.080 58.389 58.200 0.182 0.000 0.938 332 S CB 1.493 64.780 63.200 0.145 0.000 1.285 332 S HN 1.948 nan 8.310 nan 0.000 0.549 333 G N 0.058 108.613 108.800 -0.408 0.000 2.707 333 G HA2 0.609 4.569 3.960 -0.000 0.000 0.299 333 G HA3 0.609 4.569 3.960 -0.000 0.000 0.299 333 G C -1.529 172.776 174.900 -0.991 0.000 1.442 333 G CA -0.518 43.975 45.100 -1.012 0.000 1.009 333 G HN 0.781 nan 8.290 nan 0.000 0.515 334 W N 2.969 123.335 121.300 -1.558 0.000 2.929 334 W HA 0.330 4.990 4.660 -0.000 0.000 0.363 334 W C -1.549 174.264 176.519 -1.177 0.000 1.168 334 W CA -1.306 55.242 57.345 -1.328 0.000 1.163 334 W CB 0.872 30.066 29.460 -0.444 0.000 1.455 334 W HN 0.454 nan 8.180 nan 0.000 0.568 335 W N 4.843 125.812 121.300 -0.552 0.000 2.507 335 W HA 0.312 4.972 4.660 -0.000 0.000 0.334 335 W C -0.124 176.576 176.519 0.301 0.000 1.165 335 W CA -0.351 56.922 57.345 -0.119 0.000 1.460 335 W CB 0.037 29.379 29.460 -0.197 0.000 1.404 335 W HN -0.139 nan 8.180 nan 0.000 0.435 336 M N 2.543 122.327 119.600 0.307 0.000 2.268 336 M HA 0.153 4.633 4.480 -0.000 0.000 0.344 336 M C 0.482 176.883 176.300 0.168 0.000 1.106 336 M CA -0.611 54.845 55.300 0.261 0.000 1.010 336 M CB 1.617 34.314 32.600 0.162 0.000 1.649 336 M HN 0.322 nan 8.290 nan 0.000 0.443 337 N N 2.345 121.112 118.700 0.110 0.000 1.785 337 N HA 0.211 4.951 4.740 -0.000 0.000 0.207 337 N C -0.030 175.535 175.510 0.091 0.000 1.228 337 N CA 0.303 53.388 53.050 0.059 0.000 0.988 337 N CB 0.636 39.089 38.487 -0.055 0.000 1.281 337 N HN 0.573 nan 8.380 nan 0.000 0.374 338 K N 0.297 120.742 120.400 0.075 0.000 2.965 338 K HA 0.342 4.662 4.320 -0.000 0.000 0.216 338 K C -0.695 175.740 176.600 -0.275 0.000 1.164 338 K CA -0.222 56.016 56.287 -0.081 0.000 1.153 338 K CB -0.675 31.634 32.500 -0.318 0.000 1.045 338 K HN 0.629 nan 8.250 nan 0.000 0.460 339 c N -1.288 117.205 118.600 -0.180 0.000 0.748 339 c HA -0.240 4.330 4.570 -0.000 0.000 0.044 339 c C -0.337 173.671 174.090 -0.137 0.000 0.346 339 c CA 0.566 56.759 56.329 -0.225 0.000 0.565 339 c CB -1.605 40.605 42.510 -0.501 0.000 3.212 339 c HN 0.933 nan 8.230 nan 0.000 1.110 340 H N -0.914 118.081 119.070 -0.124 0.000 2.987 340 H HA 0.698 5.254 4.556 -0.000 0.000 0.316 340 H C -0.427 174.974 175.328 0.123 0.000 1.380 340 H CA 0.054 56.105 56.048 0.005 0.000 1.160 340 H CB 0.904 30.743 29.762 0.129 0.000 1.865 340 H HN 1.395 nan 8.280 nan 0.000 0.521 341 A N 0.496 123.629 122.820 0.523 0.000 2.508 341 A HA 0.617 4.937 4.320 -0.000 0.000 0.250 341 A C 0.672 178.477 177.584 0.369 0.000 1.208 341 A CA 0.385 52.681 52.037 0.431 0.000 0.960 341 A CB 0.017 19.161 19.000 0.240 0.000 1.099 341 A HN 1.126 nan 8.150 nan 0.000 0.542 342 G N -0.941 108.155 108.800 0.493 0.000 2.737 342 G HA2 0.515 4.475 3.960 -0.000 0.000 0.290 342 G HA3 0.515 4.475 3.960 -0.000 0.000 0.290 342 G C -1.157 173.672 174.900 -0.119 0.000 1.482 342 G CA -0.150 45.104 45.100 0.256 0.000 1.017 342 G HN 0.326 nan 8.290 nan 0.000 0.529 343 H N 3.968 122.770 119.070 -0.446 0.000 2.597 343 H HA 0.179 4.735 4.556 -0.000 0.000 0.225 343 H C 0.768 175.707 175.328 -0.647 0.000 1.422 343 H CA -0.522 54.895 56.048 -1.053 0.000 1.335 343 H CB 0.629 29.747 29.762 -1.074 0.000 1.783 343 H HN 0.371 nan 8.280 nan 0.000 0.513 344 L N 0.641 121.612 121.223 -0.421 0.000 2.633 344 L HA -0.068 4.272 4.340 -0.000 0.000 0.235 344 L C 0.451 177.137 176.870 -0.307 0.000 1.163 344 L CA 0.799 55.526 54.840 -0.188 0.000 0.859 344 L CB -0.126 41.963 42.059 0.051 0.000 0.973 344 L HN 0.392 nan 8.230 nan 0.000 0.451 345 N N -0.283 118.157 118.700 -0.433 0.000 2.351 345 N HA 0.165 4.905 4.740 -0.000 0.000 0.254 345 N C 0.445 175.600 175.510 -0.592 0.000 1.241 345 N CA -0.017 52.783 53.050 -0.418 0.000 0.883 345 N CB 0.916 39.431 38.487 0.047 0.000 1.202 345 N HN 0.120 nan 8.380 nan 0.000 0.512 346 G N -0.922 107.305 108.800 -0.955 0.000 2.531 346 G HA2 0.393 4.353 3.960 -0.000 0.000 0.281 346 G HA3 0.393 4.353 3.960 -0.000 0.000 0.281 346 G C -0.335 174.349 174.900 -0.361 0.000 1.382 346 G CA -0.380 44.149 45.100 -0.950 0.000 1.045 346 G HN -0.000 nan 8.290 nan 0.000 0.533 347 V N 0.110 119.917 119.914 -0.178 0.000 2.655 347 V HA 0.072 4.192 4.120 -0.000 0.000 0.300 347 V C -0.029 175.920 176.094 -0.241 0.000 1.044 347 V CA -0.238 61.964 62.300 -0.163 0.000 1.095 347 V CB 0.681 32.393 31.823 -0.185 0.000 0.952 347 V HN 0.495 nan 8.190 nan 0.000 0.485 348 Y N 5.035 125.135 120.300 -0.333 0.000 2.346 348 Y HA 0.427 4.977 4.550 -0.000 0.000 0.330 348 Y C -0.596 175.024 175.900 -0.466 0.000 1.178 348 Y CA -0.544 57.403 58.100 -0.255 0.000 1.331 348 Y CB 0.591 38.974 38.460 -0.129 0.000 1.253 348 Y HN 0.541 nan 8.280 nan 0.000 0.529 349 Y N 3.622 123.836 120.300 -0.144 0.000 2.406 349 Y HA 0.290 4.840 4.550 -0.000 0.000 0.340 349 Y C -0.318 175.643 175.900 0.102 0.000 0.975 349 Y CA -1.089 56.996 58.100 -0.026 0.000 1.056 349 Y CB 1.691 39.999 38.460 -0.253 0.000 1.210 349 Y HN 0.513 nan 8.280 nan 0.000 0.448 350 Q N 1.021 120.978 119.800 0.261 0.000 2.340 350 Q HA 0.457 4.797 4.340 -0.000 0.000 0.249 350 Q C 1.054 176.701 176.000 -0.590 0.000 0.957 350 Q CA 1.321 57.139 55.803 0.024 0.000 0.882 350 Q CB 0.930 29.685 28.738 0.028 0.000 1.235 350 Q HN 0.941 nan 8.270 nan 0.000 0.439 351 G N 2.055 109.743 108.800 -1.854 0.000 2.189 351 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.267 351 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.267 351 G C 0.951 175.146 174.900 -1.176 0.000 0.975 351 G CA 0.704 44.863 45.100 -1.569 0.000 0.644 351 G HN 1.703 nan 8.290 nan 0.000 0.537 352 G N -0.989 107.309 108.800 -0.837 0.000 3.327 352 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.227 352 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.227 352 G C 1.111 175.817 174.900 -0.322 0.000 1.287 352 G CA 1.923 46.700 45.100 -0.539 0.000 0.953 352 G HN 2.329 nan 8.290 nan 0.000 0.549 353 T N 0.681 115.208 114.554 -0.045 0.000 3.182 353 T HA 0.463 4.813 4.350 -0.000 0.000 0.274 353 T C 0.025 174.794 174.700 0.116 0.000 0.997 353 T CA 0.241 62.468 62.100 0.211 0.000 1.082 353 T CB -0.236 68.754 68.868 0.203 0.000 1.005 353 T HN 1.147 nan 8.240 nan 0.000 0.688 354 Y N 1.598 121.841 120.300 -0.096 0.000 2.404 354 Y HA 0.619 5.169 4.550 -0.000 0.000 0.344 354 Y C 0.246 176.079 175.900 -0.111 0.000 0.970 354 Y CA -2.302 55.685 58.100 -0.187 0.000 1.180 354 Y CB -0.007 38.059 38.460 -0.656 0.000 1.138 354 Y HN 0.565 nan 8.280 nan 0.000 0.510 355 S N 3.220 118.756 115.700 -0.273 0.000 2.596 355 S HA 0.088 4.557 4.470 -0.000 0.000 0.260 355 S C 1.146 175.411 174.600 -0.557 0.000 1.336 355 S CA -0.780 57.130 58.200 -0.484 0.000 0.993 355 S CB 1.082 64.080 63.200 -0.336 0.000 0.923 355 S HN 0.842 nan 8.310 nan 0.000 0.567 356 K N 0.452 120.342 120.400 -0.850 0.000 2.515 356 K HA -0.060 4.259 4.320 -0.000 0.000 0.196 356 K C 1.864 178.329 176.600 -0.225 0.000 1.038 356 K CA 0.883 56.861 56.287 -0.516 0.000 0.967 356 K CB -0.976 31.132 32.500 -0.654 0.000 0.780 356 K HN 0.734 nan 8.250 nan 0.000 0.483 357 A N 1.140 123.828 122.820 -0.219 0.000 1.851 357 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 357 A C 1.757 179.325 177.584 -0.026 0.000 1.195 357 A CA 2.117 54.084 52.037 -0.115 0.000 0.622 357 A CB -0.754 18.181 19.000 -0.109 0.000 0.831 357 A HN 0.476 nan 8.150 nan 0.000 0.444 358 S N 0.423 116.141 115.700 0.031 0.000 2.942 358 S HA 0.209 4.679 4.470 -0.000 0.000 0.244 358 S C 0.374 175.092 174.600 0.198 0.000 1.011 358 S CA 0.324 58.598 58.200 0.123 0.000 1.102 358 S CB -1.444 61.873 63.200 0.195 0.000 0.812 358 S HN 0.710 nan 8.310 nan 0.000 0.486 359 T N -1.038 113.600 114.554 0.140 0.000 2.756 359 T HA 0.486 4.836 4.350 -0.000 0.000 0.290 359 T C -2.236 172.525 174.700 0.101 0.000 0.985 359 T CA -1.998 60.212 62.100 0.182 0.000 0.955 359 T CB 1.391 70.370 68.868 0.185 0.000 0.930 359 T HN -0.093 nan 8.240 nan 0.000 0.451 360 P HA 0.045 nan 4.420 nan 0.000 0.226 360 P C 0.453 177.780 177.300 0.045 0.000 1.146 360 P CA 0.804 63.947 63.100 0.071 0.000 0.773 360 P CB 0.098 31.847 31.700 0.082 0.000 0.772 361 N N -3.791 114.932 118.700 0.038 0.000 2.075 361 N HA 0.203 4.942 4.740 -0.000 0.000 0.226 361 N C 0.906 176.266 175.510 -0.250 0.000 1.343 361 N CA 0.521 53.558 53.050 -0.022 0.000 0.881 361 N CB 1.083 39.636 38.487 0.111 0.000 1.100 361 N HN 0.045 nan 8.380 nan 0.000 0.495 362 G N 0.227 108.888 108.800 -0.231 0.000 2.192 362 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.193 362 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.193 362 G C -0.748 173.902 174.900 -0.418 0.000 0.999 362 G CA -0.350 44.513 45.100 -0.394 0.000 0.659 362 G HN 0.209 nan 8.290 nan 0.000 0.503 363 Y N 1.297 121.667 120.300 0.117 0.000 2.562 363 Y HA 0.505 5.055 4.550 -0.000 0.000 0.343 363 Y C 0.128 176.129 175.900 0.168 0.000 1.025 363 Y CA -1.507 56.648 58.100 0.091 0.000 1.082 363 Y CB 0.927 39.382 38.460 -0.008 0.000 1.264 363 Y HN 0.162 nan 8.280 nan 0.000 0.478 364 D N 0.601 121.141 120.400 0.232 0.000 2.385 364 D HA -0.054 4.585 4.640 -0.000 0.000 0.260 364 D C -0.048 176.473 176.300 0.369 0.000 1.326 364 D CA -0.028 54.100 54.000 0.214 0.000 1.023 364 D CB -0.426 40.218 40.800 -0.260 0.000 1.083 364 D HN 0.920 nan 8.370 nan 0.000 0.517 365 N N 1.119 120.083 118.700 0.439 0.000 2.235 365 N HA 0.101 4.840 4.740 -0.000 0.000 0.209 365 N C 0.763 176.458 175.510 0.309 0.000 1.122 365 N CA -0.875 52.439 53.050 0.440 0.000 0.845 365 N CB 0.546 39.259 38.487 0.375 0.000 1.004 365 N HN 0.266 nan 8.380 nan 0.000 0.499 366 G N 0.822 109.719 108.800 0.162 0.000 2.572 366 G HA2 0.333 4.293 3.960 -0.000 0.000 0.261 366 G HA3 0.333 4.293 3.960 -0.000 0.000 0.261 366 G C 0.128 174.956 174.900 -0.120 0.000 1.197 366 G CA -0.831 44.209 45.100 -0.101 0.000 0.870 366 G HN 0.283 nan 8.290 nan 0.000 0.548 367 I N 1.581 122.030 120.570 -0.202 0.000 2.755 367 I HA 0.021 4.191 4.170 -0.000 0.000 0.303 367 I C 0.636 176.712 176.117 -0.068 0.000 1.168 367 I CA 0.488 61.647 61.300 -0.234 0.000 1.588 367 I CB -1.066 36.761 38.000 -0.289 0.000 1.509 367 I HN 0.258 nan 8.210 nan 0.000 0.734 368 I N 2.337 122.924 120.570 0.028 0.000 2.793 368 I HA 0.571 4.741 4.170 -0.000 0.000 0.313 368 I C -0.755 175.550 176.117 0.314 0.000 0.998 368 I CA -0.691 60.722 61.300 0.188 0.000 1.140 368 I CB 2.414 40.549 38.000 0.225 0.000 1.327 368 I HN 0.529 nan 8.210 nan 0.000 0.491 369 W N 3.954 125.339 121.300 0.141 0.000 2.725 369 W HA 0.454 5.114 4.660 -0.000 0.000 0.305 369 W C 0.007 176.633 176.519 0.178 0.000 1.045 369 W CA -0.435 56.995 57.345 0.141 0.000 1.202 369 W CB 2.088 31.630 29.460 0.136 0.000 1.083 369 W HN 0.903 nan 8.180 nan 0.000 0.343 370 A N 2.443 125.146 122.820 -0.194 0.000 1.873 370 A HA -0.272 4.047 4.320 -0.000 0.000 0.218 370 A C 1.999 179.317 177.584 -0.443 0.000 1.193 370 A CA 3.137 55.081 52.037 -0.154 0.000 0.629 370 A CB -1.156 17.848 19.000 0.008 0.000 0.826 370 A HN 0.727 nan 8.150 nan 0.000 0.447 371 T N -5.501 108.672 114.554 -0.636 0.000 2.918 371 T HA -0.213 4.137 4.350 -0.000 0.000 0.271 371 T C 1.292 175.976 174.700 -0.027 0.000 1.104 371 T CA 1.628 63.455 62.100 -0.455 0.000 1.114 371 T CB -0.258 68.388 68.868 -0.370 0.000 0.855 371 T HN 0.696 nan 8.240 nan 0.000 0.518 372 W N 1.039 122.295 121.300 -0.073 0.000 3.063 372 W HA 0.459 5.119 4.660 -0.000 0.000 0.246 372 W C 0.030 176.580 176.519 0.051 0.000 1.145 372 W CA -0.221 57.166 57.345 0.071 0.000 1.510 372 W CB 0.836 30.448 29.460 0.252 0.000 0.904 372 W HN -0.168 nan 8.180 nan 0.000 0.679 373 K N 0.047 120.475 120.400 0.047 0.000 2.433 373 K HA 0.323 4.643 4.320 -0.000 0.000 0.252 373 K C 0.287 176.902 176.600 0.024 0.000 1.015 373 K CA -0.118 56.086 56.287 -0.138 0.000 0.860 373 K CB 0.650 33.089 32.500 -0.102 0.000 1.359 373 K HN -0.093 nan 8.250 nan 0.000 0.452 374 T N -1.725 112.823 114.554 -0.010 0.000 2.649 374 T HA -0.027 4.323 4.350 -0.000 0.000 0.337 374 T C 1.179 175.958 174.700 0.132 0.000 1.070 374 T CA 0.291 62.446 62.100 0.092 0.000 1.052 374 T CB 0.557 69.480 68.868 0.092 0.000 0.994 374 T HN 0.674 nan 8.240 nan 0.000 0.544 375 R N -0.369 120.119 120.500 -0.020 0.000 2.275 375 R HA 0.080 4.420 4.340 -0.000 0.000 0.199 375 R C 0.126 176.143 176.300 -0.472 0.000 0.989 375 R CA 0.161 56.078 56.100 -0.306 0.000 1.016 375 R CB 0.251 30.027 30.300 -0.873 0.000 0.918 375 R HN 0.755 nan 8.270 nan 0.000 0.473 376 W N 0.736 121.983 121.300 -0.088 0.000 1.993 376 W HA 0.244 4.904 4.660 -0.000 0.000 0.288 376 W C -1.417 175.093 176.519 -0.016 0.000 0.844 376 W CA -0.655 56.421 57.345 -0.448 0.000 2.039 376 W CB 0.131 29.236 29.460 -0.593 0.000 2.270 376 W HN -0.025 nan 8.180 nan 0.000 0.389 377 Y N 0.610 121.123 120.300 0.355 0.000 2.275 377 Y HA 0.253 4.803 4.550 -0.000 0.000 0.319 377 Y C -0.729 175.346 175.900 0.291 0.000 1.204 377 Y CA -0.450 57.838 58.100 0.313 0.000 1.136 377 Y CB 0.707 39.255 38.460 0.146 0.000 1.228 377 Y HN -0.175 nan 8.280 nan 0.000 0.413 378 S N 6.554 122.169 115.700 -0.141 0.000 2.462 378 S HA 0.513 4.982 4.470 -0.000 0.000 0.294 378 S C -0.082 174.355 174.600 -0.272 0.000 1.144 378 S CA -0.843 57.248 58.200 -0.182 0.000 1.088 378 S CB 0.755 63.810 63.200 -0.241 0.000 1.009 378 S HN 0.554 nan 8.310 nan 0.000 0.484 379 M N 2.731 122.259 119.600 -0.121 0.000 2.228 379 M HA 0.087 4.567 4.480 -0.000 0.000 0.303 379 M C 1.518 177.691 176.300 -0.211 0.000 1.099 379 M CA 0.387 55.652 55.300 -0.057 0.000 1.171 379 M CB -0.306 32.317 32.600 0.038 0.000 1.412 379 M HN 0.719 nan 8.290 nan 0.000 0.447 380 K N 0.511 120.702 120.400 -0.347 0.000 2.418 380 K HA 0.060 4.380 4.320 -0.000 0.000 0.195 380 K C -0.222 176.137 176.600 -0.401 0.000 1.035 380 K CA 0.961 56.758 56.287 -0.817 0.000 1.003 380 K CB 0.602 32.189 32.500 -1.522 0.000 0.793 380 K HN 0.510 nan 8.250 nan 0.000 0.494 381 K N -0.933 119.329 120.400 -0.230 0.000 2.625 381 K HA 0.206 4.526 4.320 -0.000 0.000 0.284 381 K C -1.651 174.871 176.600 -0.130 0.000 0.984 381 K CA -0.704 55.502 56.287 -0.134 0.000 0.865 381 K CB 2.347 34.767 32.500 -0.133 0.000 1.468 381 K HN -0.223 nan 8.250 nan 0.000 0.407 382 T N 0.952 115.425 114.554 -0.136 0.000 3.295 382 T HA 0.273 4.623 4.350 -0.000 0.000 0.331 382 T C -1.717 172.864 174.700 -0.199 0.000 1.142 382 T CA -0.509 61.483 62.100 -0.179 0.000 1.078 382 T CB 1.462 70.218 68.868 -0.188 0.000 1.150 382 T HN 0.609 nan 8.240 nan 0.000 0.465 383 T N 3.918 118.334 114.554 -0.229 0.000 2.930 383 T HA 0.607 4.957 4.350 -0.000 0.000 0.313 383 T C -0.454 174.078 174.700 -0.279 0.000 1.019 383 T CA -0.757 61.201 62.100 -0.237 0.000 1.004 383 T CB 0.156 68.914 68.868 -0.183 0.000 0.987 383 T HN 0.488 nan 8.240 nan 0.000 0.456 384 M N 5.938 125.353 119.600 -0.309 0.000 2.063 384 M HA 0.438 4.918 4.480 -0.000 0.000 0.348 384 M C 0.164 176.453 176.300 -0.019 0.000 1.180 384 M CA -0.695 54.470 55.300 -0.224 0.000 1.059 384 M CB 1.178 33.625 32.600 -0.255 0.000 1.544 384 M HN 0.607 nan 8.290 nan 0.000 0.447 385 K N 4.116 124.483 120.400 -0.055 0.000 2.331 385 K HA 0.960 5.280 4.320 -0.000 0.000 0.238 385 K C -0.868 175.717 176.600 -0.026 0.000 1.058 385 K CA -0.955 55.335 56.287 0.005 0.000 0.871 385 K CB 2.272 34.636 32.500 -0.228 0.000 1.292 385 K HN 0.776 nan 8.250 nan 0.000 0.470 386 I N -2.328 118.309 120.570 0.111 0.000 2.894 386 I HA 0.679 4.849 4.170 -0.000 0.000 0.302 386 I C -1.267 175.055 176.117 0.341 0.000 1.188 386 I CA -1.222 60.122 61.300 0.073 0.000 1.014 386 I CB 2.163 39.840 38.000 -0.539 0.000 1.242 386 I HN 0.778 nan 8.210 nan 0.000 0.430 387 I N 3.570 124.342 120.570 0.338 0.000 2.841 387 I HA 0.484 4.654 4.170 -0.000 0.000 0.298 387 I C -2.780 173.515 176.117 0.296 0.000 1.304 387 I CA -2.131 59.239 61.300 0.118 0.000 1.019 387 I CB 3.541 41.005 38.000 -0.893 0.000 1.282 387 I HN 0.405 nan 8.210 nan 0.000 0.432 388 P HA 0.033 nan 4.420 nan 0.000 0.264 388 P C 0.402 177.645 177.300 -0.095 0.000 1.236 388 P CA 0.138 63.008 63.100 -0.383 0.000 0.811 388 P CB 0.014 31.467 31.700 -0.412 0.000 0.840 389 F N 5.521 125.378 119.950 -0.154 0.000 2.133 389 F HA -0.368 4.159 4.527 -0.000 0.000 0.285 389 F C 1.268 177.000 175.800 -0.113 0.000 1.111 389 F CA 2.006 59.955 58.000 -0.085 0.000 1.310 389 F CB -1.371 37.602 39.000 -0.045 0.000 0.921 389 F HN 0.411 nan 8.300 nan 0.000 0.517 390 N N 2.082 120.613 118.700 -0.281 0.000 2.830 390 N HA -0.157 4.583 4.740 -0.000 0.000 0.322 390 N C 0.222 175.548 175.510 -0.307 0.000 1.189 390 N CA 0.715 53.523 53.050 -0.403 0.000 1.153 390 N CB -0.577 37.754 38.487 -0.259 0.000 1.396 390 N HN 0.611 nan 8.380 nan 0.000 0.552 391 R N 0.000 120.316 120.500 -0.307 0.000 2.786 391 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 391 R CA 0.000 55.962 56.100 -0.231 0.000 0.921 391 R CB 0.000 30.148 30.300 -0.253 0.000 0.687 391 R HN 0.000 nan 8.270 nan 0.000 0.535