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 2gez_1_F DATA FIRST_RESID 193 DATA SEQUENCE TVGCVAVDSH GNLASATSTG GLVNKMVGRI GDTPLIGAGT YANELCAVSA DATA SEQUENCE TGKGEEIIRA TVARDVAALM EFKGLSLKEA ADFVIHERTP KGTVGLIAVS DATA SEQUENCE AAGEIAMPFN TTGMFRACAT EDGYSEIAIW PTT 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 193 T HA 0.000 nan 4.350 nan 0.000 0.228 193 T C 0.000 174.694 174.700 -0.010 0.000 1.109 193 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 193 T CB 0.000 68.871 68.868 0.005 0.000 0.612 194 V N -0.434 119.473 119.914 -0.012 0.000 3.141 194 V HA 1.141 5.261 4.120 0.001 0.000 0.312 194 V C -0.094 175.996 176.094 -0.007 0.000 1.157 194 V CA -0.401 61.891 62.300 -0.014 0.000 1.041 194 V CB 1.787 33.595 31.823 -0.025 0.000 1.071 194 V HN 1.500 nan 8.190 nan 0.000 0.441 195 G N -1.101 107.695 108.800 -0.006 0.000 2.547 195 G HA2 0.595 4.555 3.960 0.001 0.000 0.291 195 G HA3 0.595 4.555 3.960 0.001 0.000 0.291 195 G C -1.660 173.240 174.900 -0.001 0.000 1.471 195 G CA 0.069 45.168 45.100 -0.001 0.000 0.798 195 G HN 1.760 nan 8.290 nan 0.000 0.504 196 C N 0.918 120.219 119.300 0.002 0.000 2.811 196 C HA 0.803 5.264 4.460 0.001 0.000 0.352 196 C C -0.458 174.534 174.990 0.004 0.000 1.098 196 C CA -0.024 58.996 59.018 0.002 0.000 1.295 196 C CB 0.341 28.080 27.740 -0.001 0.000 1.758 196 C HN 1.523 nan 8.230 nan 0.000 0.488 197 V N 3.195 123.113 119.914 0.007 0.000 2.769 197 V HA 1.061 5.181 4.120 0.001 0.000 0.312 197 V C -0.124 175.973 176.094 0.004 0.000 1.061 197 V CA -0.012 62.292 62.300 0.006 0.000 0.931 197 V CB 1.379 33.208 31.823 0.011 0.000 1.010 197 V HN 1.848 nan 8.190 nan 0.000 0.433 198 A N 2.617 125.437 122.820 0.000 0.000 2.566 198 A HA 0.875 5.195 4.320 0.001 0.000 0.297 198 A C -1.274 176.308 177.584 -0.003 0.000 1.059 198 A CA -0.193 51.844 52.037 -0.000 0.000 0.691 198 A CB 1.919 20.919 19.000 -0.000 0.000 1.282 198 A HN 2.220 nan 8.150 nan 0.000 0.401 199 V N 2.072 121.983 119.914 -0.004 0.000 2.925 199 V HA 0.723 4.843 4.120 0.001 0.000 0.311 199 V C -1.284 174.804 176.094 -0.010 0.000 1.104 199 V CA -0.314 61.982 62.300 -0.006 0.000 0.954 199 V CB 2.094 33.912 31.823 -0.008 0.000 1.022 199 V HN 1.253 nan 8.190 nan 0.000 0.427 200 D N 3.164 123.559 120.400 -0.008 0.000 2.539 200 D HA 0.331 4.971 4.640 0.001 0.000 0.276 200 D C 0.987 177.241 176.300 -0.076 0.000 1.206 200 D CA 0.064 54.047 54.000 -0.028 0.000 1.081 200 D CB 1.058 41.859 40.800 0.002 0.000 1.142 200 D HN 0.302 nan 8.370 nan 0.000 0.595 201 S N -1.814 113.781 115.700 -0.175 0.000 2.465 201 S HA -0.141 4.329 4.470 0.001 0.000 0.241 201 S C 0.898 175.285 174.600 -0.354 0.000 1.000 201 S CA 0.904 58.921 58.200 -0.306 0.000 0.964 201 S CB -0.620 62.301 63.200 -0.466 0.000 0.763 201 S HN 0.468 nan 8.310 nan 0.000 0.512 202 H N -1.201 117.866 119.070 -0.006 0.000 2.652 202 H HA 0.359 4.915 4.556 0.000 0.000 0.274 202 H C 1.456 176.778 175.328 -0.009 0.000 1.021 202 H CA 0.250 56.294 56.048 -0.007 0.000 1.187 202 H CB 0.522 30.280 29.762 -0.007 0.000 1.505 202 H HN 0.361 nan 8.280 nan 0.000 0.530 203 G N 1.036 109.873 108.800 0.062 0.000 2.136 203 G HA2 -0.295 3.665 3.960 0.001 0.000 0.242 203 G HA3 -0.295 3.665 3.960 0.001 0.000 0.242 203 G C -0.371 174.548 174.900 0.032 0.000 0.989 203 G CA -0.305 44.816 45.100 0.035 0.000 0.682 203 G HN 0.317 nan 8.290 nan 0.000 0.522 204 N N 0.385 119.114 118.700 0.048 0.000 2.431 204 N HA 0.437 5.178 4.740 0.001 0.000 0.265 204 N C 0.337 175.851 175.510 0.006 0.000 1.184 204 N CA 0.435 53.501 53.050 0.026 0.000 0.943 204 N CB 1.058 39.569 38.487 0.040 0.000 1.080 204 N HN 0.401 nan 8.380 nan 0.000 0.477 205 L N 1.433 122.649 121.223 -0.011 0.000 2.322 205 L HA 0.833 5.173 4.340 0.001 0.000 0.269 205 L C 0.095 176.947 176.870 -0.031 0.000 1.012 205 L CA -0.666 54.162 54.840 -0.020 0.000 0.815 205 L CB 1.678 43.720 42.059 -0.027 0.000 1.295 205 L HN 0.504 nan 8.230 nan 0.000 0.438 206 A N 1.084 123.887 122.820 -0.028 0.000 2.605 206 A HA 0.758 5.078 4.320 0.001 0.000 0.294 206 A C -1.335 176.235 177.584 -0.024 0.000 1.062 206 A CA -0.441 51.576 52.037 -0.033 0.000 0.682 206 A CB 2.000 20.985 19.000 -0.024 0.000 1.278 206 A HN 0.468 nan 8.150 nan 0.000 0.410 207 S N -0.473 115.211 115.700 -0.027 0.000 2.546 207 S HA 0.887 5.358 4.470 0.001 0.000 0.274 207 S C -0.955 173.641 174.600 -0.007 0.000 1.121 207 S CA 0.265 58.459 58.200 -0.010 0.000 0.887 207 S CB 1.636 64.837 63.200 0.002 0.000 1.094 207 S HN 2.442 nan 8.310 nan 0.000 0.474 208 A N 2.353 125.174 122.820 0.000 0.000 2.520 208 A HA 0.846 5.166 4.320 0.001 0.000 0.298 208 A C -0.923 176.663 177.584 0.005 0.000 1.051 208 A CA -0.635 51.403 52.037 0.001 0.000 0.690 208 A CB 1.846 20.844 19.000 -0.004 0.000 1.281 208 A HN 0.758 nan 8.150 nan 0.000 0.402 209 T N 0.836 115.393 114.554 0.006 0.000 2.993 209 T HA 0.685 5.035 4.350 0.001 0.000 0.312 209 T C -0.658 174.044 174.700 0.003 0.000 1.115 209 T CA -0.433 61.671 62.100 0.006 0.000 1.027 209 T CB 1.633 70.509 68.868 0.014 0.000 1.116 209 T HN 0.989 nan 8.240 nan 0.000 0.464 210 S N 1.108 116.808 115.700 -0.001 0.000 2.595 210 S HA 0.925 5.395 4.470 0.001 0.000 0.281 210 S C -1.113 173.485 174.600 -0.004 0.000 1.117 210 S CA -0.385 57.813 58.200 -0.003 0.000 0.873 210 S CB 2.149 65.345 63.200 -0.007 0.000 1.108 210 S HN 0.898 nan 8.310 nan 0.000 0.477 211 T N 0.793 115.344 114.554 -0.004 0.000 2.775 211 T HA 0.517 4.867 4.350 0.001 0.000 0.320 211 T C 0.593 175.290 174.700 -0.005 0.000 1.597 211 T CA 0.163 62.261 62.100 -0.005 0.000 1.022 211 T CB 0.786 69.654 68.868 0.000 0.000 1.485 211 T HN 0.781 nan 8.240 nan 0.000 0.494 212 G N 0.151 108.948 108.800 -0.006 0.000 2.838 212 G HA2 0.506 4.466 3.960 0.001 0.000 0.210 212 G HA3 0.506 4.466 3.960 0.001 0.000 0.210 212 G C 1.033 175.933 174.900 -0.000 0.000 1.153 212 G CA 0.653 45.750 45.100 -0.004 0.000 0.778 212 G HN 1.595 nan 8.290 nan 0.000 0.539 213 G N -0.335 108.466 108.800 0.002 0.000 2.481 213 G HA2 -0.185 3.776 3.960 0.001 0.000 0.230 213 G HA3 -0.185 3.776 3.960 0.001 0.000 0.230 213 G C -0.222 174.682 174.900 0.007 0.000 1.210 213 G CA -0.205 44.898 45.100 0.005 0.000 0.936 213 G HN 0.557 nan 8.290 nan 0.000 0.583 214 L N -0.053 121.175 121.223 0.008 0.000 2.332 214 L HA 0.679 5.019 4.340 0.001 0.000 0.269 214 L C 0.706 177.581 176.870 0.009 0.000 1.016 214 L CA -1.284 53.562 54.840 0.010 0.000 0.809 214 L CB 1.756 43.822 42.059 0.012 0.000 1.280 214 L HN 0.456 nan 8.230 nan 0.000 0.447 215 V N 1.949 121.869 119.914 0.010 0.000 2.488 215 V HA 0.114 4.235 4.120 0.001 0.000 0.277 215 V C 0.611 176.710 176.094 0.009 0.000 1.046 215 V CA 0.229 62.534 62.300 0.009 0.000 0.986 215 V CB 0.698 32.528 31.823 0.011 0.000 0.989 215 V HN 0.958 nan 8.190 nan 0.000 0.475 216 N N 1.883 120.587 118.700 0.007 0.000 2.901 216 N HA -0.166 4.574 4.740 0.001 0.000 0.248 216 N C 0.321 175.835 175.510 0.007 0.000 1.044 216 N CA 1.291 54.346 53.050 0.007 0.000 0.847 216 N CB -0.899 37.593 38.487 0.008 0.000 1.127 216 N HN 0.958 nan 8.380 nan 0.000 0.562 217 K N 0.108 120.512 120.400 0.007 0.000 2.469 217 K HA 0.098 4.419 4.320 0.001 0.000 0.274 217 K C 0.562 177.166 176.600 0.005 0.000 0.983 217 K CA -0.037 56.254 56.287 0.006 0.000 0.974 217 K CB 0.404 32.908 32.500 0.006 0.000 0.913 217 K HN 0.191 nan 8.250 nan 0.000 0.493 218 M N 2.736 122.339 119.600 0.005 0.000 2.248 218 M HA -0.029 4.451 4.480 0.001 0.000 0.345 218 M C 0.140 176.442 176.300 0.004 0.000 1.243 218 M CA -0.551 54.752 55.300 0.005 0.000 1.090 218 M CB 0.603 33.206 32.600 0.005 0.000 1.683 218 M HN 0.594 nan 8.290 nan 0.000 0.450 219 V N 1.364 121.280 119.914 0.004 0.000 2.599 219 V HA 0.446 4.566 4.120 0.001 0.000 0.300 219 V C 1.020 177.116 176.094 0.004 0.000 1.034 219 V CA 0.444 62.746 62.300 0.003 0.000 1.115 219 V CB -0.019 31.806 31.823 0.003 0.000 0.934 219 V HN 1.169 nan 8.190 nan 0.000 0.485 220 G N 2.869 111.671 108.800 0.004 0.000 2.213 220 G HA2 -0.219 3.741 3.960 0.001 0.000 0.226 220 G HA3 -0.219 3.741 3.960 0.001 0.000 0.226 220 G C 0.518 175.421 174.900 0.005 0.000 0.992 220 G CA 0.184 45.286 45.100 0.004 0.000 0.632 220 G HN 1.104 nan 8.290 nan 0.000 0.511 221 R N 1.327 121.830 120.500 0.005 0.000 2.442 221 R HA 0.456 4.797 4.340 0.001 0.000 0.291 221 R C -0.206 176.097 176.300 0.006 0.000 1.069 221 R CA -0.182 55.921 56.100 0.006 0.000 1.022 221 R CB -0.058 30.245 30.300 0.006 0.000 0.976 221 R HN 0.305 nan 8.270 nan 0.000 0.443 222 I N 4.299 124.873 120.570 0.007 0.000 2.362 222 I HA 0.286 4.456 4.170 0.001 0.000 0.289 222 I C 1.017 177.140 176.117 0.009 0.000 0.994 222 I CA -0.606 60.699 61.300 0.008 0.000 1.158 222 I CB 1.370 39.376 38.000 0.009 0.000 1.315 222 I HN 0.701 nan 8.210 nan 0.000 0.451 223 G N 4.807 113.613 108.800 0.010 0.000 2.714 223 G HA2 0.121 4.082 3.960 0.001 0.000 0.197 223 G HA3 0.121 4.082 3.960 0.001 0.000 0.197 223 G C 0.701 175.609 174.900 0.013 0.000 1.449 223 G CA 0.013 45.120 45.100 0.011 0.000 1.065 223 G HN 0.696 nan 8.290 nan 0.000 0.575 224 D N -1.393 119.015 120.400 0.014 0.000 2.240 224 D HA -0.064 4.576 4.640 0.001 0.000 0.206 224 D C 2.038 178.349 176.300 0.020 0.000 0.963 224 D CA 1.406 55.416 54.000 0.016 0.000 0.863 224 D CB -0.662 40.147 40.800 0.015 0.000 0.973 224 D HN 0.265 nan 8.370 nan 0.000 0.501 225 T N 2.113 116.677 114.554 0.017 0.000 2.624 225 T HA -0.105 4.246 4.350 0.001 0.000 0.268 225 T C -0.735 173.977 174.700 0.020 0.000 1.041 225 T CA 2.181 64.291 62.100 0.018 0.000 1.159 225 T CB -1.129 67.747 68.868 0.012 0.000 0.863 225 T HN 0.312 nan 8.240 nan 0.000 0.434 226 P HA 0.181 nan 4.420 nan 0.000 0.245 226 P C 0.036 177.352 177.300 0.026 0.000 1.206 226 P CA 0.331 63.443 63.100 0.019 0.000 0.781 226 P CB -0.173 31.536 31.700 0.014 0.000 0.994 227 L N 1.134 122.375 121.223 0.029 0.000 2.319 227 L HA 0.245 4.585 4.340 0.001 0.000 0.280 227 L C 0.825 177.727 176.870 0.054 0.000 1.099 227 L CA -0.870 53.992 54.840 0.036 0.000 0.828 227 L CB 0.625 42.701 42.059 0.029 0.000 1.150 227 L HN -0.159 nan 8.230 nan 0.000 0.442 228 I N 3.212 123.824 120.570 0.070 0.000 2.452 228 I HA 0.159 4.329 4.170 0.001 0.000 0.287 228 I C 1.253 177.455 176.117 0.143 0.000 1.079 228 I CA 0.768 62.141 61.300 0.121 0.000 1.387 228 I CB 0.487 38.557 38.000 0.117 0.000 1.404 228 I HN 0.973 nan 8.210 nan 0.000 0.522 229 G N 5.040 113.951 108.800 0.184 0.000 2.254 229 G HA2 -0.265 3.696 3.960 0.001 0.000 0.225 229 G HA3 -0.265 3.696 3.960 0.001 0.000 0.225 229 G C 0.867 175.751 174.900 -0.027 0.000 1.003 229 G CA 0.588 45.689 45.100 0.001 0.000 0.622 229 G HN 0.735 nan 8.290 nan 0.000 0.507 230 A N 0.168 123.002 122.820 0.022 0.000 1.878 230 A HA 0.622 4.943 4.320 0.001 0.000 0.215 230 A C 2.526 180.125 177.584 0.025 0.000 1.310 230 A CA 1.918 53.963 52.037 0.013 0.000 0.612 230 A CB -0.847 18.163 19.000 0.017 0.000 0.989 230 A HN 1.485 nan 8.150 nan 0.000 0.472 231 G N -1.943 106.880 108.800 0.038 0.000 2.656 231 G HA2 0.380 4.341 3.960 0.001 0.000 0.211 231 G HA3 0.380 4.341 3.960 0.001 0.000 0.211 231 G C 0.334 175.266 174.900 0.053 0.000 1.137 231 G CA 1.115 46.238 45.100 0.038 0.000 0.802 231 G HN 0.460 nan 8.290 nan 0.000 0.527 232 T N -0.600 114.002 114.554 0.079 0.000 2.916 232 T HA 0.562 4.913 4.350 0.001 0.000 0.298 232 T C -2.077 172.734 174.700 0.185 0.000 1.031 232 T CA -0.289 61.867 62.100 0.094 0.000 0.993 232 T CB 2.378 71.281 68.868 0.058 0.000 1.045 232 T HN 0.121 nan 8.240 nan 0.000 0.454 233 Y N 1.122 121.420 120.300 -0.003 0.000 2.474 233 Y HA 0.579 5.130 4.550 0.000 0.000 0.326 233 Y C -1.683 174.211 175.900 -0.009 0.000 1.160 233 Y CA -0.737 57.360 58.100 -0.006 0.000 1.056 233 Y CB 1.210 39.665 38.460 -0.008 0.000 1.330 233 Y HN 0.943 nan 8.280 nan 0.000 0.447 234 A N 5.013 127.555 122.820 -0.465 0.000 2.515 234 A HA 0.758 5.078 4.320 0.001 0.000 0.298 234 A C -1.684 175.629 177.584 -0.453 0.000 1.059 234 A CA -0.720 51.134 52.037 -0.305 0.000 0.698 234 A CB 1.943 20.849 19.000 -0.157 0.000 1.289 234 A HN 0.852 nan 8.150 nan 0.000 0.404 235 N N -1.049 117.525 118.700 -0.211 0.000 3.343 235 N HA 0.259 4.999 4.740 0.001 0.000 0.330 235 N C 0.032 175.501 175.510 -0.068 0.000 1.560 235 N CA -0.487 52.480 53.050 -0.138 0.000 0.752 235 N CB 1.314 39.803 38.487 0.003 0.000 1.863 235 N HN 0.723 nan 8.380 nan 0.000 0.636 236 E N 0.181 120.360 120.200 -0.034 0.000 2.371 236 E HA -0.000 4.350 4.350 0.001 0.000 0.194 236 E C 1.028 177.622 176.600 -0.011 0.000 1.012 236 E CA 0.842 57.230 56.400 -0.019 0.000 0.860 236 E CB 0.388 30.083 29.700 -0.008 0.000 0.811 236 E HN 0.361 nan 8.360 nan 0.000 0.502 237 L N -0.193 121.024 121.223 -0.009 0.000 2.500 237 L HA 0.137 4.477 4.340 0.001 0.000 0.219 237 L C 0.949 177.817 176.870 -0.004 0.000 1.057 237 L CA 0.324 55.159 54.840 -0.009 0.000 0.854 237 L CB 0.671 42.718 42.059 -0.020 0.000 1.078 237 L HN 0.238 nan 8.230 nan 0.000 0.480 238 C N -2.969 116.335 119.300 0.006 0.000 3.275 238 C HA 0.883 5.344 4.460 0.001 0.000 0.340 238 C C -1.068 173.935 174.990 0.021 0.000 1.366 238 C CA -0.917 58.109 59.018 0.014 0.000 1.227 238 C CB 0.951 28.705 27.740 0.023 0.000 1.512 238 C HN 0.218 nan 8.230 nan 0.000 0.461 239 A N 0.674 123.508 122.820 0.023 0.000 2.414 239 A HA 0.911 5.231 4.320 0.001 0.000 0.306 239 A C -1.214 176.398 177.584 0.047 0.000 1.054 239 A CA -0.492 51.560 52.037 0.025 0.000 0.724 239 A CB 1.529 20.527 19.000 -0.004 0.000 1.267 239 A HN 1.821 nan 8.150 nan 0.000 0.418 240 V N 0.865 120.824 119.914 0.075 0.000 2.789 240 V HA 0.769 4.889 4.120 0.001 0.000 0.311 240 V C -0.130 176.001 176.094 0.062 0.000 1.073 240 V CA -0.488 61.854 62.300 0.069 0.000 0.921 240 V CB 2.155 34.027 31.823 0.082 0.000 1.009 240 V HN 0.984 nan 8.190 nan 0.000 0.426 241 S N 2.594 118.319 115.700 0.042 0.000 2.647 241 S HA 0.856 5.326 4.470 0.001 0.000 0.300 241 S C -0.363 174.255 174.600 0.029 0.000 1.129 241 S CA 0.095 58.315 58.200 0.034 0.000 1.029 241 S CB 1.311 64.524 63.200 0.022 0.000 1.007 241 S HN 1.245 nan 8.310 nan 0.000 0.484 242 A N 2.986 125.823 122.820 0.028 0.000 2.288 242 A HA 0.954 5.274 4.320 0.001 0.000 0.328 242 A C 0.111 177.705 177.584 0.018 0.000 1.123 242 A CA -0.675 51.376 52.037 0.023 0.000 0.861 242 A CB 1.672 20.685 19.000 0.021 0.000 1.272 242 A HN 0.866 nan 8.150 nan 0.000 0.490 243 T N -1.794 112.770 114.554 0.018 0.000 2.840 243 T HA 0.669 5.019 4.350 0.001 0.000 0.317 243 T C -0.050 174.663 174.700 0.021 0.000 1.401 243 T CA 1.033 63.142 62.100 0.015 0.000 1.028 243 T CB 1.004 69.877 68.868 0.007 0.000 1.317 243 T HN 2.701 nan 8.240 nan 0.000 0.495 244 G N 2.797 111.610 108.800 0.021 0.000 2.250 244 G HA2 0.087 4.047 3.960 0.001 0.000 0.189 244 G HA3 0.087 4.047 3.960 0.001 0.000 0.189 244 G C -1.278 173.636 174.900 0.023 0.000 1.298 244 G CA -0.547 44.570 45.100 0.027 0.000 1.246 244 G HN 0.765 nan 8.290 nan 0.000 0.513 245 K N 2.509 122.923 120.400 0.023 0.000 2.315 245 K HA 0.390 4.710 4.320 0.001 0.000 0.291 245 K C 1.748 178.357 176.600 0.015 0.000 1.074 245 K CA 0.726 57.024 56.287 0.019 0.000 0.936 245 K CB 0.454 32.966 32.500 0.019 0.000 1.049 245 K HN 0.799 nan 8.250 nan 0.000 0.471 246 G N 3.939 112.747 108.800 0.014 0.000 2.553 246 G HA2 -0.315 3.645 3.960 0.001 0.000 0.218 246 G HA3 -0.315 3.645 3.960 0.001 0.000 0.218 246 G C 1.151 176.058 174.900 0.011 0.000 1.195 246 G CA 0.798 45.906 45.100 0.012 0.000 0.779 246 G HN 0.603 nan 8.290 nan 0.000 0.577 247 E N 0.595 120.801 120.200 0.010 0.000 2.070 247 E HA -0.093 4.257 4.350 0.001 0.000 0.197 247 E C 2.565 179.169 176.600 0.007 0.000 1.004 247 E CA 1.222 57.627 56.400 0.008 0.000 0.805 247 E CB -0.179 29.526 29.700 0.008 0.000 0.744 247 E HN 0.354 nan 8.360 nan 0.000 0.451 248 E N -0.045 120.159 120.200 0.007 0.000 2.204 248 E HA -0.140 4.210 4.350 0.001 0.000 0.195 248 E C 2.137 178.738 176.600 0.002 0.000 0.990 248 E CA 0.702 57.104 56.400 0.004 0.000 0.821 248 E CB -0.192 29.510 29.700 0.004 0.000 0.750 248 E HN 0.398 nan 8.360 nan 0.000 0.477 249 I N 0.246 120.819 120.570 0.005 0.000 2.333 249 I HA -0.186 3.984 4.170 0.001 0.000 0.246 249 I C 2.303 178.422 176.117 0.003 0.000 1.106 249 I CA 0.516 61.818 61.300 0.004 0.000 1.411 249 I CB -0.194 37.811 38.000 0.008 0.000 1.082 249 I HN -0.002 nan 8.210 nan 0.000 0.420 250 I N 0.506 121.080 120.570 0.006 0.000 2.091 250 I HA -0.363 3.807 4.170 0.001 0.000 0.239 250 I C 2.822 178.941 176.117 0.003 0.000 1.061 250 I CA 1.584 62.888 61.300 0.006 0.000 1.317 250 I CB -0.444 37.561 38.000 0.008 0.000 1.031 250 I HN 0.162 nan 8.210 nan 0.000 0.401 251 R N 0.767 121.269 120.500 0.003 0.000 2.096 251 R HA -0.201 4.139 4.340 0.001 0.000 0.240 251 R C 1.934 178.235 176.300 0.001 0.000 1.139 251 R CA 1.958 58.059 56.100 0.002 0.000 0.952 251 R CB -0.262 30.040 30.300 0.002 0.000 0.854 251 R HN 0.426 nan 8.270 nan 0.000 0.436 252 A N 0.181 123.000 122.820 -0.002 0.000 2.307 252 A HA 0.057 4.378 4.320 0.001 0.000 0.218 252 A C 0.314 177.895 177.584 -0.006 0.000 1.228 252 A CA 0.680 52.715 52.037 -0.002 0.000 0.857 252 A CB -0.283 18.712 19.000 -0.008 0.000 0.897 252 A HN 0.550 nan 8.150 nan 0.000 0.495 253 T N -2.867 111.681 114.554 -0.010 0.000 3.639 253 T HA -0.201 4.149 4.350 0.001 0.000 0.386 253 T C 0.954 175.629 174.700 -0.042 0.000 0.764 253 T CA 0.512 62.597 62.100 -0.025 0.000 1.954 253 T CB -2.877 65.972 68.868 -0.032 0.000 1.755 253 T HN 0.466 nan 8.240 nan 0.000 0.715 254 V N 1.003 120.903 119.914 -0.024 0.000 2.231 254 V HA -0.219 3.901 4.120 0.001 0.000 0.248 254 V C 3.092 179.163 176.094 -0.038 0.000 1.054 254 V CA 2.660 64.948 62.300 -0.020 0.000 1.015 254 V CB -1.494 30.325 31.823 -0.007 0.000 0.638 254 V HN 1.011 nan 8.190 nan 0.000 0.444 255 A N -0.757 122.044 122.820 -0.033 0.000 1.933 255 A HA -0.211 4.110 4.320 0.001 0.000 0.218 255 A C 2.408 179.884 177.584 -0.179 0.000 1.175 255 A CA 1.671 53.697 52.037 -0.018 0.000 0.628 255 A CB -0.506 18.542 19.000 0.080 0.000 0.814 255 A HN 0.373 nan 8.150 nan 0.000 0.444 256 R N -0.106 120.177 120.500 -0.360 0.000 2.062 256 R HA -0.113 4.228 4.340 0.001 0.000 0.229 256 R C 1.469 177.550 176.300 -0.365 0.000 1.128 256 R CA 1.760 57.441 56.100 -0.698 0.000 0.960 256 R CB -0.696 29.255 30.300 -0.582 0.000 0.855 256 R HN 0.504 nan 8.270 nan 0.000 0.432 257 D N -0.091 120.200 120.400 -0.181 0.000 2.133 257 D HA -0.149 4.491 4.640 0.001 0.000 0.195 257 D C 1.932 178.184 176.300 -0.079 0.000 0.997 257 D CA 1.260 55.209 54.000 -0.084 0.000 0.840 257 D CB 0.017 40.814 40.800 -0.005 0.000 0.947 257 D HN -0.007 nan 8.370 nan 0.000 0.452 258 V N 0.874 120.747 119.914 -0.068 0.000 2.255 258 V HA -0.287 3.834 4.120 0.001 0.000 0.247 258 V C 2.439 178.486 176.094 -0.080 0.000 1.051 258 V CA 1.997 64.272 62.300 -0.041 0.000 1.018 258 V CB -0.949 30.868 31.823 -0.009 0.000 0.641 258 V HN 0.256 nan 8.190 nan 0.000 0.445 259 A N -0.178 122.584 122.820 -0.098 0.000 1.933 259 A HA -0.092 4.229 4.320 0.001 0.000 0.218 259 A C 2.388 179.811 177.584 -0.268 0.000 1.175 259 A CA 2.100 54.078 52.037 -0.099 0.000 0.628 259 A CB -0.734 18.299 19.000 0.055 0.000 0.814 259 A HN 0.598 nan 8.150 nan 0.000 0.444 260 A N -0.438 122.183 122.820 -0.331 0.000 1.930 260 A HA 0.033 4.353 4.320 0.001 0.000 0.217 260 A C 2.128 179.447 177.584 -0.443 0.000 1.175 260 A CA 1.419 53.124 52.037 -0.553 0.000 0.627 260 A CB -0.503 18.352 19.000 -0.242 0.000 0.815 260 A HN 0.454 nan 8.150 nan 0.000 0.443 261 L N -1.148 119.954 121.223 -0.203 0.000 2.109 261 L HA -0.138 4.203 4.340 0.001 0.000 0.207 261 L C 2.819 179.608 176.870 -0.136 0.000 1.086 261 L CA 1.132 55.893 54.840 -0.131 0.000 0.760 261 L CB -0.421 41.569 42.059 -0.115 0.000 0.910 261 L HN 0.394 nan 8.230 nan 0.000 0.437 262 M N -0.742 118.770 119.600 -0.145 0.000 2.067 262 M HA -0.245 4.235 4.480 0.001 0.000 0.260 262 M C 2.290 178.516 176.300 -0.122 0.000 1.069 262 M CA 1.870 57.103 55.300 -0.111 0.000 1.117 262 M CB -0.436 32.111 32.600 -0.089 0.000 1.334 262 M HN 0.227 nan 8.290 nan 0.000 0.407 263 E N 0.387 120.450 120.200 -0.227 0.000 2.006 263 E HA -0.143 4.207 4.350 0.001 0.000 0.192 263 E C 1.876 178.464 176.600 -0.020 0.000 0.993 263 E CA 1.429 57.713 56.400 -0.194 0.000 0.808 263 E CB -0.104 29.375 29.700 -0.369 0.000 0.764 263 E HN 0.492 nan 8.360 nan 0.000 0.449 264 F N 0.185 120.123 119.950 -0.020 0.000 2.186 264 F HA -0.044 4.483 4.527 0.001 0.000 0.299 264 F C 2.573 178.349 175.800 -0.039 0.000 1.090 264 F CA 0.521 58.506 58.000 -0.026 0.000 1.307 264 F CB 0.101 39.084 39.000 -0.029 0.000 1.019 264 F HN -0.049 nan 8.300 nan 0.000 0.489 265 K N -0.241 120.220 120.400 0.100 0.000 2.353 265 K HA 0.202 4.523 4.320 0.001 0.000 0.195 265 K C 1.208 177.800 176.600 -0.013 0.000 1.031 265 K CA 0.637 56.936 56.287 0.019 0.000 1.079 265 K CB 0.495 32.967 32.500 -0.046 0.000 0.857 265 K HN 0.235 nan 8.250 nan 0.000 0.535 266 G N 1.383 110.176 108.800 -0.012 0.000 2.162 266 G HA2 -0.256 3.704 3.960 0.001 0.000 0.260 266 G HA3 -0.256 3.704 3.960 0.001 0.000 0.260 266 G C -0.126 174.754 174.900 -0.033 0.000 0.976 266 G CA 0.140 45.229 45.100 -0.018 0.000 0.655 266 G HN 0.126 nan 8.290 nan 0.000 0.533 267 L N 1.797 122.988 121.223 -0.053 0.000 2.483 267 L HA 0.466 4.807 4.340 0.001 0.000 0.275 267 L C 1.600 178.446 176.870 -0.040 0.000 1.220 267 L CA 0.917 55.723 54.840 -0.057 0.000 0.833 267 L CB 0.808 42.814 42.059 -0.088 0.000 1.102 267 L HN 0.589 nan 8.230 nan 0.000 0.490 268 S N 2.019 117.703 115.700 -0.027 0.000 2.614 268 S HA 0.183 4.653 4.470 0.001 0.000 0.265 268 S C 1.064 175.655 174.600 -0.015 0.000 1.303 268 S CA -0.567 57.622 58.200 -0.019 0.000 1.000 268 S CB 0.598 63.791 63.200 -0.012 0.000 0.935 268 S HN 0.582 nan 8.310 nan 0.000 0.551 269 L N 1.222 122.438 121.223 -0.013 0.000 2.021 269 L HA -0.145 4.195 4.340 0.001 0.000 0.215 269 L C 2.502 179.376 176.870 0.007 0.000 1.074 269 L CA 2.081 56.918 54.840 -0.006 0.000 0.760 269 L CB -0.816 41.239 42.059 -0.007 0.000 0.889 269 L HN 0.912 nan 8.230 nan 0.000 0.433 270 K N -0.239 120.165 120.400 0.008 0.000 1.978 270 K HA -0.242 4.078 4.320 0.001 0.000 0.214 270 K C 2.010 178.634 176.600 0.039 0.000 1.049 270 K CA 2.310 58.610 56.287 0.022 0.000 0.939 270 K CB -0.302 32.207 32.500 0.015 0.000 0.721 270 K HN 0.531 nan 8.250 nan 0.000 0.441 271 E N -0.061 120.159 120.200 0.032 0.000 2.114 271 E HA -0.237 4.113 4.350 0.001 0.000 0.199 271 E C 1.927 178.572 176.600 0.075 0.000 1.008 271 E CA 1.539 57.969 56.400 0.049 0.000 0.810 271 E CB -0.173 29.536 29.700 0.014 0.000 0.739 271 E HN 0.430 nan 8.360 nan 0.000 0.456 272 A N 1.183 124.025 122.820 0.037 0.000 1.898 272 A HA -0.032 4.288 4.320 0.001 0.000 0.216 272 A C 2.372 180.013 177.584 0.095 0.000 1.181 272 A CA 1.561 53.624 52.037 0.045 0.000 0.620 272 A CB -0.607 18.387 19.000 -0.009 0.000 0.819 272 A HN 0.295 nan 8.150 nan 0.000 0.442 273 A N -0.039 122.816 122.820 0.058 0.000 1.930 273 A HA -0.143 4.178 4.320 0.001 0.000 0.217 273 A C 1.738 179.342 177.584 0.034 0.000 1.175 273 A CA 1.810 53.871 52.037 0.040 0.000 0.627 273 A CB -0.539 18.478 19.000 0.027 0.000 0.815 273 A HN 0.435 nan 8.150 nan 0.000 0.443 274 D N -1.106 119.339 120.400 0.074 0.000 2.144 274 D HA -0.124 4.516 4.640 0.001 0.000 0.199 274 D C 1.565 177.938 176.300 0.121 0.000 0.984 274 D CA 1.084 55.146 54.000 0.104 0.000 0.834 274 D CB -0.386 40.516 40.800 0.170 0.000 0.955 274 D HN 0.477 nan 8.370 nan 0.000 0.465 275 F N 1.133 121.090 119.950 0.010 0.000 2.113 275 F HA -0.186 4.342 4.527 0.001 0.000 0.297 275 F C 2.196 177.991 175.800 -0.008 0.000 1.103 275 F CA 0.980 58.987 58.000 0.013 0.000 1.248 275 F CB -0.194 38.810 39.000 0.007 0.000 0.999 275 F HN -0.218 nan 8.300 nan 0.000 0.475 276 V N 0.618 120.603 119.914 0.119 0.000 2.295 276 V HA -0.303 3.817 4.120 0.001 0.000 0.246 276 V C 2.419 178.453 176.094 -0.100 0.000 1.049 276 V CA 1.566 63.874 62.300 0.014 0.000 1.024 276 V CB -0.631 31.222 31.823 0.049 0.000 0.648 276 V HN 0.277 nan 8.190 nan 0.000 0.447 277 I N 0.233 120.719 120.570 -0.140 0.000 2.133 277 I HA -0.195 3.975 4.170 0.001 0.000 0.238 277 I C 2.320 178.270 176.117 -0.279 0.000 1.074 277 I CA 2.080 63.224 61.300 -0.259 0.000 1.342 277 I CB -1.443 36.284 38.000 -0.455 0.000 1.053 277 I HN 0.416 nan 8.210 nan 0.000 0.404 278 H N -0.259 118.757 119.070 -0.090 0.000 2.548 278 H HA 0.095 4.651 4.556 0.000 0.000 0.265 278 H C 1.097 176.326 175.328 -0.166 0.000 0.969 278 H CA 0.335 56.317 56.048 -0.110 0.000 1.155 278 H CB 0.408 30.115 29.762 -0.090 0.000 1.394 278 H HN 0.407 nan 8.280 nan 0.000 0.570 279 E N -0.297 119.787 120.200 -0.194 0.000 2.676 279 E HA 0.170 4.521 4.350 0.001 0.000 0.225 279 E C 0.561 176.938 176.600 -0.372 0.000 0.944 279 E CA 0.022 56.215 56.400 -0.345 0.000 1.156 279 E CB 0.997 30.325 29.700 -0.619 0.000 1.117 279 E HN 0.143 nan 8.360 nan 0.000 0.523 280 R N 0.683 121.021 120.500 -0.270 0.000 2.569 280 R HA 0.135 4.475 4.340 0.001 0.000 0.422 280 R C -0.309 175.935 176.300 -0.094 0.000 0.980 280 R CA 0.294 56.287 56.100 -0.178 0.000 1.164 280 R CB 1.219 31.422 30.300 -0.162 0.000 1.520 280 R HN 0.073 nan 8.270 nan 0.000 0.567 281 T N -1.181 113.322 114.554 -0.084 0.000 3.105 281 T HA 0.430 4.780 4.350 0.001 0.000 0.321 281 T C -3.018 171.661 174.700 -0.035 0.000 1.135 281 T CA -1.773 60.297 62.100 -0.049 0.000 1.053 281 T CB 3.046 71.887 68.868 -0.045 0.000 1.133 281 T HN -0.197 nan 8.240 nan 0.000 0.463 282 P HA 0.189 nan 4.420 nan 0.000 0.269 282 P C -0.168 177.134 177.300 0.003 0.000 1.209 282 P CA -0.466 62.628 63.100 -0.010 0.000 0.776 282 P CB 0.550 32.248 31.700 -0.004 0.000 0.876 283 K N 0.695 121.101 120.400 0.009 0.000 2.469 283 K HA 0.344 4.665 4.320 0.001 0.000 0.274 283 K C 0.901 177.521 176.600 0.032 0.000 0.983 283 K CA 0.066 56.368 56.287 0.025 0.000 0.974 283 K CB -0.643 31.871 32.500 0.024 0.000 0.913 283 K HN 0.740 nan 8.250 nan 0.000 0.493 284 G N 1.071 109.901 108.800 0.050 0.000 2.132 284 G HA2 -0.268 3.692 3.960 0.001 0.000 0.228 284 G HA3 -0.268 3.692 3.960 0.001 0.000 0.228 284 G C 0.440 175.373 174.900 0.055 0.000 1.000 284 G CA 0.414 45.550 45.100 0.060 0.000 0.693 284 G HN 1.013 nan 8.290 nan 0.000 0.515 285 T N -4.459 110.124 114.554 0.049 0.000 3.046 285 T HA 0.599 4.949 4.350 0.001 0.000 0.270 285 T C 0.215 174.938 174.700 0.038 0.000 0.920 285 T CA 0.679 62.801 62.100 0.037 0.000 0.874 285 T CB 1.363 70.244 68.868 0.022 0.000 1.214 285 T HN 1.317 nan 8.240 nan 0.000 0.536 286 V N 0.538 120.480 119.914 0.048 0.000 2.891 286 V HA 0.796 4.916 4.120 0.001 0.000 0.304 286 V C -0.677 175.466 176.094 0.081 0.000 1.171 286 V CA -0.002 62.323 62.300 0.042 0.000 0.943 286 V CB 1.782 33.611 31.823 0.010 0.000 1.037 286 V HN 0.684 nan 8.190 nan 0.000 0.427 287 G N 4.339 113.190 108.800 0.085 0.000 2.605 287 G HA2 0.856 4.816 3.960 0.001 0.000 0.296 287 G HA3 0.856 4.816 3.960 0.001 0.000 0.296 287 G C -1.651 173.286 174.900 0.062 0.000 1.304 287 G CA -0.521 44.656 45.100 0.129 0.000 0.941 287 G HN 1.373 nan 8.290 nan 0.000 0.475 288 L N -1.167 120.097 121.223 0.069 0.000 2.518 288 L HA 0.826 5.167 4.340 0.001 0.000 0.257 288 L C -0.641 176.258 176.870 0.048 0.000 0.980 288 L CA -1.223 53.642 54.840 0.041 0.000 0.837 288 L CB 1.758 43.834 42.059 0.029 0.000 1.410 288 L HN 0.776 nan 8.230 nan 0.000 0.410 289 I N -0.141 120.449 120.570 0.033 0.000 2.525 289 I HA 1.039 5.210 4.170 0.001 0.000 0.301 289 I C -0.329 175.806 176.117 0.030 0.000 0.992 289 I CA -0.752 60.567 61.300 0.033 0.000 1.162 289 I CB 1.798 39.811 38.000 0.022 0.000 1.332 289 I HN 1.024 nan 8.210 nan 0.000 0.458 290 A N 5.154 127.991 122.820 0.028 0.000 2.547 290 A HA 0.729 5.049 4.320 0.001 0.000 0.297 290 A C -0.900 176.692 177.584 0.014 0.000 1.056 290 A CA -0.559 51.492 52.037 0.024 0.000 0.688 290 A CB 1.713 20.729 19.000 0.026 0.000 1.282 290 A HN 1.036 nan 8.150 nan 0.000 0.400 291 V N 0.253 120.173 119.914 0.010 0.000 2.715 291 V HA 0.910 5.031 4.120 0.001 0.000 0.310 291 V C 0.346 176.440 176.094 -0.001 0.000 1.054 291 V CA -0.174 62.126 62.300 -0.000 0.000 0.928 291 V CB 1.224 33.045 31.823 -0.004 0.000 1.007 291 V HN 1.473 nan 8.190 nan 0.000 0.437 292 S N 2.679 118.374 115.700 -0.009 0.000 2.669 292 S HA 0.692 5.162 4.470 0.001 0.000 0.270 292 S C 1.355 175.949 174.600 -0.010 0.000 1.225 292 S CA -0.030 58.164 58.200 -0.009 0.000 0.991 292 S CB 1.482 64.674 63.200 -0.014 0.000 0.987 292 S HN 1.789 nan 8.310 nan 0.000 0.552 293 A N 1.081 123.896 122.820 -0.008 0.000 1.978 293 A HA 0.155 4.475 4.320 0.001 0.000 0.220 293 A C 2.197 179.776 177.584 -0.008 0.000 1.170 293 A CA 1.653 53.687 52.037 -0.005 0.000 0.636 293 A CB -1.516 17.483 19.000 -0.001 0.000 0.810 293 A HN 1.386 nan 8.150 nan 0.000 0.448 294 A N -2.191 120.622 122.820 -0.012 0.000 2.235 294 A HA 0.406 4.726 4.320 0.001 0.000 0.208 294 A C 1.748 179.317 177.584 -0.024 0.000 1.172 294 A CA 1.308 53.335 52.037 -0.016 0.000 0.786 294 A CB -0.701 18.290 19.000 -0.015 0.000 0.804 294 A HN 1.833 nan 8.150 nan 0.000 0.479 295 G N -0.955 107.830 108.800 -0.025 0.000 2.184 295 G HA2 -0.175 3.785 3.960 0.001 0.000 0.206 295 G HA3 -0.175 3.785 3.960 0.001 0.000 0.206 295 G C -0.106 174.770 174.900 -0.041 0.000 0.995 295 G CA 0.076 45.158 45.100 -0.031 0.000 0.651 295 G HN 0.557 nan 8.290 nan 0.000 0.511 296 E N -0.081 120.095 120.200 -0.040 0.000 2.404 296 E HA 0.566 4.916 4.350 0.001 0.000 0.261 296 E C 0.332 176.904 176.600 -0.047 0.000 1.074 296 E CA 0.251 56.619 56.400 -0.052 0.000 0.917 296 E CB 0.944 30.620 29.700 -0.040 0.000 0.965 296 E HN 0.436 nan 8.360 nan 0.000 0.433 297 I N 1.279 121.811 120.570 -0.063 0.000 2.499 297 I HA 0.501 4.672 4.170 0.001 0.000 0.288 297 I C -0.816 175.287 176.117 -0.025 0.000 1.048 297 I CA -0.851 60.424 61.300 -0.042 0.000 1.062 297 I CB 1.972 39.937 38.000 -0.057 0.000 1.238 297 I HN 0.426 nan 8.210 nan 0.000 0.426 298 A N 7.227 130.050 122.820 0.005 0.000 2.335 298 A HA 0.814 5.134 4.320 0.001 0.000 0.304 298 A C -0.372 177.242 177.584 0.051 0.000 1.118 298 A CA -0.499 51.553 52.037 0.026 0.000 0.757 298 A CB 1.151 20.166 19.000 0.024 0.000 1.188 298 A HN 0.819 nan 8.150 nan 0.000 0.460 299 M N 4.294 123.944 119.600 0.084 0.000 3.036 299 M HA 0.212 4.692 4.480 0.001 0.000 0.323 299 M C -2.526 173.909 176.300 0.225 0.000 1.248 299 M CA -1.297 54.079 55.300 0.126 0.000 0.819 299 M CB 0.797 33.469 32.600 0.119 0.000 1.361 299 M HN 0.464 nan 8.290 nan 0.000 0.510 300 P HA 0.428 nan 4.420 nan 0.000 0.274 300 P C -1.006 176.420 177.300 0.210 0.000 1.237 300 P CA 0.059 63.230 63.100 0.118 0.000 0.793 300 P CB 0.724 32.407 31.700 -0.027 0.000 0.977 301 F N -1.070 118.842 119.950 -0.064 0.000 2.713 301 F HA 0.523 5.050 4.527 0.001 0.000 0.311 301 F C -0.099 175.697 175.800 -0.006 0.000 1.141 301 F CA -1.057 56.903 58.000 -0.067 0.000 0.939 301 F CB 0.394 39.382 39.000 -0.020 0.000 1.325 301 F HN 0.256 nan 8.300 nan 0.000 0.453 302 N N -1.579 117.148 118.700 0.043 0.000 2.143 302 N HA 0.126 4.866 4.740 0.001 0.000 0.222 302 N C -0.131 175.454 175.510 0.125 0.000 1.264 302 N CA 0.532 53.609 53.050 0.045 0.000 0.897 302 N CB -0.162 38.347 38.487 0.036 0.000 1.092 302 N HN 0.847 nan 8.380 nan 0.000 0.516 303 T N -3.507 111.199 114.554 0.254 0.000 2.726 303 T HA 0.137 4.487 4.350 0.001 0.000 0.294 303 T C 1.155 176.051 174.700 0.327 0.000 1.013 303 T CA 0.029 62.276 62.100 0.245 0.000 0.996 303 T CB 0.612 69.608 68.868 0.214 0.000 1.016 303 T HN -0.027 nan 8.240 nan 0.000 0.529 304 T N 0.572 115.271 114.554 0.242 0.000 2.833 304 T HA 0.252 4.602 4.350 0.001 0.000 0.269 304 T C 0.872 175.823 174.700 0.418 0.000 1.054 304 T CA 1.361 63.619 62.100 0.263 0.000 1.135 304 T CB -0.767 68.214 68.868 0.187 0.000 0.869 304 T HN 0.971 nan 8.240 nan 0.000 0.466 305 G N -0.310 108.661 108.800 0.285 0.000 2.695 305 G HA2 0.647 4.607 3.960 0.001 0.000 0.290 305 G HA3 0.647 4.607 3.960 0.001 0.000 0.290 305 G C -1.775 172.792 174.900 -0.555 0.000 1.410 305 G CA -0.721 44.355 45.100 -0.041 0.000 0.844 305 G HN 0.238 nan 8.290 nan 0.000 0.478 306 M N 1.051 120.009 119.600 -1.071 0.000 2.221 306 M HA 0.458 4.938 4.480 0.001 0.000 0.259 306 M C -1.549 174.313 176.300 -0.729 0.000 1.001 306 M CA -0.620 54.140 55.300 -0.900 0.000 1.009 306 M CB 1.141 33.088 32.600 -1.089 0.000 1.939 306 M HN 0.387 nan 8.290 nan 0.000 0.477 307 F N 5.480 125.208 119.950 -0.371 0.000 2.590 307 F HA 0.255 4.782 4.527 0.001 0.000 0.389 307 F C 0.935 176.597 175.800 -0.229 0.000 1.049 307 F CA 0.781 58.608 58.000 -0.288 0.000 1.199 307 F CB 0.259 39.130 39.000 -0.215 0.000 1.058 307 F HN 0.488 nan 8.300 nan 0.000 0.556 308 R N 2.109 122.569 120.500 -0.066 0.000 2.664 308 R HA 0.912 5.252 4.340 0.001 0.000 0.266 308 R C -2.069 174.220 176.300 -0.018 0.000 1.046 308 R CA -1.217 54.853 56.100 -0.051 0.000 0.885 308 R CB 1.500 31.741 30.300 -0.098 0.000 1.254 308 R HN 0.603 nan 8.270 nan 0.000 0.465 309 A N 0.795 123.619 122.820 0.007 0.000 2.566 309 A HA 0.899 5.219 4.320 0.001 0.000 0.292 309 A C -0.886 176.727 177.584 0.048 0.000 1.112 309 A CA -0.260 51.791 52.037 0.025 0.000 0.707 309 A CB 1.586 20.595 19.000 0.015 0.000 1.302 309 A HN 1.446 nan 8.150 nan 0.000 0.409 310 C N -1.122 118.225 119.300 0.078 0.000 3.312 310 C HA 1.008 5.468 4.460 0.001 0.000 0.332 310 C C -0.507 174.572 174.990 0.147 0.000 1.340 310 C CA 0.071 59.153 59.018 0.105 0.000 1.265 310 C CB 0.799 28.616 27.740 0.129 0.000 1.563 310 C HN 2.640 nan 8.230 nan 0.000 0.471 311 A N 1.115 124.016 122.820 0.134 0.000 2.604 311 A HA 0.975 5.296 4.320 0.001 0.000 0.295 311 A C -0.417 177.235 177.584 0.113 0.000 1.067 311 A CA 0.294 52.421 52.037 0.150 0.000 0.683 311 A CB 1.263 20.312 19.000 0.080 0.000 1.281 311 A HN 2.402 nan 8.150 nan 0.000 0.407 312 T N -2.036 112.595 114.554 0.129 0.000 2.924 312 T HA 0.557 4.907 4.350 0.001 0.000 0.291 312 T C 0.724 175.456 174.700 0.054 0.000 1.045 312 T CA 0.052 62.193 62.100 0.069 0.000 1.015 312 T CB 1.792 70.695 68.868 0.058 0.000 1.103 312 T HN 0.725 nan 8.240 nan 0.000 0.496 313 E N 0.319 120.534 120.200 0.026 0.000 2.085 313 E HA -0.232 4.119 4.350 0.001 0.000 0.194 313 E C 1.092 177.705 176.600 0.023 0.000 0.994 313 E CA 1.544 57.953 56.400 0.015 0.000 0.801 313 E CB -0.136 29.562 29.700 -0.003 0.000 0.743 313 E HN 0.700 nan 8.360 nan 0.000 0.453 314 D N -1.262 119.156 120.400 0.029 0.000 2.172 314 D HA -0.156 4.484 4.640 0.001 0.000 0.196 314 D C 1.362 177.693 176.300 0.051 0.000 0.999 314 D CA 1.911 55.933 54.000 0.037 0.000 0.856 314 D CB -0.030 40.795 40.800 0.042 0.000 0.934 314 D HN 0.473 nan 8.370 nan 0.000 0.453 315 G N -2.063 106.780 108.800 0.073 0.000 2.672 315 G HA2 -0.200 3.760 3.960 0.001 0.000 0.197 315 G HA3 -0.200 3.760 3.960 0.001 0.000 0.197 315 G C 0.031 174.981 174.900 0.084 0.000 0.995 315 G CA -0.136 45.001 45.100 0.061 0.000 0.754 315 G HN 0.341 nan 8.290 nan 0.000 0.505 316 Y N 2.082 122.383 120.300 0.003 0.000 2.480 316 Y HA 0.558 5.108 4.550 0.001 0.000 0.338 316 Y C 0.449 176.352 175.900 0.006 0.000 1.220 316 Y CA 1.330 59.433 58.100 0.006 0.000 1.430 316 Y CB 1.103 39.567 38.460 0.007 0.000 1.311 316 Y HN 0.204 nan 8.280 nan 0.000 0.575 317 S N 3.268 118.702 115.700 -0.443 0.000 2.588 317 S HA 0.462 4.933 4.470 0.001 0.000 0.269 317 S C -1.895 172.447 174.600 -0.429 0.000 1.157 317 S CA -0.813 57.249 58.200 -0.230 0.000 0.824 317 S CB 1.558 64.681 63.200 -0.129 0.000 1.126 317 S HN 0.760 nan 8.310 nan 0.000 0.464 318 E N 2.237 122.357 120.200 -0.132 0.000 2.748 318 E HA 0.303 4.653 4.350 0.001 0.000 0.320 318 E C -1.557 175.038 176.600 -0.008 0.000 0.996 318 E CA -0.531 55.822 56.400 -0.078 0.000 0.835 318 E CB 0.539 30.249 29.700 0.017 0.000 1.265 318 E HN 0.562 nan 8.360 nan 0.000 0.420 319 I N 1.602 122.161 120.570 -0.018 0.000 2.793 319 I HA 0.956 5.126 4.170 0.001 0.000 0.313 319 I C 0.260 176.368 176.117 -0.016 0.000 0.998 319 I CA -0.760 60.534 61.300 -0.010 0.000 1.140 319 I CB 1.030 39.024 38.000 -0.010 0.000 1.327 319 I HN 0.709 nan 8.210 nan 0.000 0.491 320 A N 3.116 125.908 122.820 -0.048 0.000 2.569 320 A HA 0.655 4.975 4.320 0.001 0.000 0.292 320 A C -0.616 176.808 177.584 -0.267 0.000 1.032 320 A CA -0.454 51.527 52.037 -0.094 0.000 0.669 320 A CB 0.712 19.699 19.000 -0.022 0.000 1.290 320 A HN 0.619 nan 8.150 nan 0.000 0.422 321 I N -1.053 119.239 120.570 -0.463 0.000 3.873 321 I HA 0.217 4.388 4.170 0.001 0.000 0.284 321 I C 0.098 175.723 176.117 -0.821 0.000 1.186 321 I CA -0.033 60.669 61.300 -0.998 0.000 1.362 321 I CB 0.238 37.172 38.000 -1.776 0.000 1.432 321 I HN 0.594 nan 8.210 nan 0.000 0.454 322 W N 1.867 123.120 121.300 -0.078 0.000 2.655 322 W HA 0.415 5.075 4.660 -0.000 0.000 0.358 322 W C -2.321 174.333 176.519 0.225 0.000 1.100 322 W CA -2.197 55.190 57.345 0.071 0.000 1.195 322 W CB -0.488 28.988 29.460 0.028 0.000 1.403 322 W HN -0.317 nan 8.180 nan 0.000 0.589 323 P HA -0.042 nan 4.420 nan 0.000 0.263 323 P C 0.173 177.602 177.300 0.216 0.000 1.175 323 P CA 0.984 64.263 63.100 0.299 0.000 0.761 323 P CB 0.771 32.531 31.700 0.100 0.000 0.794 324 T N 0.817 115.470 114.554 0.165 0.000 2.619 324 T HA 0.522 4.872 4.350 0.001 0.000 0.244 324 T C -0.019 174.737 174.700 0.093 0.000 0.893 324 T CA 0.554 62.739 62.100 0.142 0.000 1.093 324 T CB -0.136 68.828 68.868 0.159 0.000 1.567 324 T HN 0.643 nan 8.240 nan 0.000 0.549 325 T N 0.000 114.608 114.554 0.090 0.000 3.816 325 T HA 0.000 4.350 4.350 0.001 0.000 0.228 325 T CA 0.000 62.141 62.100 0.068 0.000 1.349 325 T CB 0.000 68.908 68.868 0.067 0.000 0.612 325 T HN 0.000 nan 8.240 nan 0.000 0.658