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 1czw_1_G DATA FIRST_RESID 201 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRANLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 201 T HA 0.000 nan 4.350 nan 0.000 0.000 201 T C 0.000 174.686 174.700 -0.023 0.000 0.000 201 T CA 0.000 62.091 62.100 -0.015 0.000 0.000 201 T CB 0.000 68.859 68.868 -0.014 0.000 0.000 202 P HA 0.290 nan 4.420 nan 0.000 0.269 202 P C -0.698 176.575 177.300 -0.044 0.000 1.209 202 P CA -0.193 62.890 63.100 -0.029 0.000 0.776 202 P CB 0.567 32.254 31.700 -0.022 0.000 0.876 203 D N 0.811 121.181 120.400 -0.050 0.000 2.443 203 D HA 0.001 4.641 4.640 0.000 0.000 0.239 203 D C 0.958 177.214 176.300 -0.073 0.000 1.136 203 D CA -0.130 53.829 54.000 -0.069 0.000 0.879 203 D CB 0.613 41.375 40.800 -0.064 0.000 1.195 203 D HN 0.384 nan 8.370 nan 0.000 0.443 204 c N 2.377 120.917 118.600 -0.100 0.000 2.378 204 c HA 0.450 5.020 4.570 0.000 0.000 0.389 204 c C 0.220 174.245 174.090 -0.108 0.000 1.394 204 c CA 0.109 56.378 56.329 -0.101 0.000 2.275 204 c CB 0.501 42.936 42.510 -0.126 0.000 2.567 204 c HN 0.423 nan 8.230 nan 0.000 0.556 205 V N 1.011 120.841 119.914 -0.140 0.000 3.077 205 V HA 0.578 4.698 4.120 0.000 0.000 0.299 205 V C -1.329 174.679 176.094 -0.143 0.000 1.276 205 V CA 0.050 62.272 62.300 -0.131 0.000 0.993 205 V CB 2.237 33.974 31.823 -0.143 0.000 1.076 205 V HN 0.447 nan 8.190 nan 0.000 0.434 206 T N 3.963 118.449 114.554 -0.113 0.000 2.886 206 T HA 0.943 5.293 4.350 0.000 0.000 0.292 206 T C -0.157 174.489 174.700 -0.089 0.000 1.012 206 T CA 0.139 62.175 62.100 -0.106 0.000 0.982 206 T CB 1.381 70.199 68.868 -0.082 0.000 1.018 206 T HN 1.614 nan 8.240 nan 0.000 0.451 207 G N 2.033 110.781 108.800 -0.087 0.000 2.324 207 G HA2 0.391 4.351 3.960 0.000 0.000 0.293 207 G HA3 0.391 4.351 3.960 0.000 0.000 0.293 207 G C -1.941 172.924 174.900 -0.058 0.000 1.297 207 G CA -0.942 44.119 45.100 -0.065 0.000 0.853 207 G HN 0.499 nan 8.290 nan 0.000 0.535 208 K N -0.059 120.317 120.400 -0.040 0.000 2.154 208 K HA 0.525 4.845 4.320 0.000 0.000 0.264 208 K C 0.285 176.862 176.600 -0.039 0.000 1.008 208 K CA -0.541 55.732 56.287 -0.023 0.000 0.937 208 K CB 1.850 34.345 32.500 -0.008 0.000 1.002 208 K HN 0.354 nan 8.250 nan 0.000 0.469 209 V N 4.021 123.923 119.914 -0.020 0.000 2.470 209 V HA -0.028 4.092 4.120 0.000 0.000 0.276 209 V C 1.520 177.590 176.094 -0.040 0.000 1.040 209 V CA 0.135 62.411 62.300 -0.039 0.000 1.008 209 V CB 0.574 32.408 31.823 0.018 0.000 0.990 209 V HN 0.610 nan 8.190 nan 0.000 0.477 210 E N 4.127 124.264 120.200 -0.105 0.000 2.076 210 E HA 0.014 4.364 4.350 0.000 0.000 0.190 210 E C 0.045 176.664 176.600 0.032 0.000 0.979 210 E CA 1.217 57.582 56.400 -0.058 0.000 0.807 210 E CB 0.145 29.783 29.700 -0.104 0.000 0.761 210 E HN 0.866 nan 8.360 nan 0.000 0.454 211 Y N -2.399 117.900 120.300 -0.001 0.000 2.677 211 Y HA 0.533 5.083 4.550 0.000 0.000 0.334 211 Y C -0.602 175.275 175.900 -0.038 0.000 1.196 211 Y CA -1.230 56.865 58.100 -0.008 0.000 1.059 211 Y CB 0.818 39.270 38.460 -0.015 0.000 1.315 211 Y HN -0.164 nan 8.280 nan 0.000 0.455 212 T N -0.566 114.103 114.554 0.192 0.000 2.916 212 T HA 0.713 5.063 4.350 0.000 0.000 0.292 212 T C -1.431 173.225 174.700 -0.074 0.000 1.064 212 T CA -1.039 61.014 62.100 -0.077 0.000 1.011 212 T CB 2.467 71.235 68.868 -0.167 0.000 1.152 212 T HN 0.909 nan 8.240 nan 0.000 0.510 213 K N 0.701 120.882 120.400 -0.367 0.000 2.535 213 K HA 0.366 4.686 4.320 0.000 0.000 0.251 213 K C -2.125 174.351 176.600 -0.206 0.000 0.942 213 K CA -0.825 55.372 56.287 -0.150 0.000 0.798 213 K CB 2.247 34.738 32.500 -0.016 0.000 1.267 213 K HN 0.777 nan 8.250 nan 0.000 0.434 214 Y N 4.228 124.508 120.300 -0.034 0.000 2.350 214 Y HA 0.312 4.862 4.550 0.000 0.000 0.340 214 Y C -0.410 175.535 175.900 0.075 0.000 1.006 214 Y CA -0.199 57.992 58.100 0.152 0.000 1.166 214 Y CB 0.742 39.334 38.460 0.221 0.000 1.168 214 Y HN 0.547 nan 8.280 nan 0.000 0.502 215 N N 4.122 122.718 118.700 -0.172 0.000 2.489 215 N HA 0.022 4.762 4.740 0.000 0.000 0.284 215 N C 0.452 175.925 175.510 -0.062 0.000 1.158 215 N CA -0.238 52.757 53.050 -0.091 0.000 0.965 215 N CB 1.320 39.724 38.487 -0.138 0.000 1.195 215 N HN 0.831 nan 8.380 nan 0.000 0.506 216 D N 0.207 120.613 120.400 0.011 0.000 2.190 216 D HA -0.194 4.446 4.640 0.000 0.000 0.200 216 D C 0.373 176.681 176.300 0.013 0.000 0.992 216 D CA 1.319 55.346 54.000 0.044 0.000 0.854 216 D CB 0.064 40.877 40.800 0.021 0.000 0.936 216 D HN 0.599 nan 8.370 nan 0.000 0.462 217 D N -1.022 119.347 120.400 -0.052 0.000 2.325 217 D HA -0.018 4.622 4.640 0.000 0.000 0.234 217 D C -0.075 176.180 176.300 -0.075 0.000 1.122 217 D CA 0.066 54.034 54.000 -0.054 0.000 0.850 217 D CB -0.312 40.440 40.800 -0.080 0.000 0.921 217 D HN 0.164 nan 8.370 nan 0.000 0.513 218 D N -0.278 120.041 120.400 -0.136 0.000 3.059 218 D HA -0.174 4.466 4.640 0.000 0.000 0.220 218 D C 0.190 176.322 176.300 -0.281 0.000 1.169 218 D CA 1.453 55.296 54.000 -0.261 0.000 0.902 218 D CB -2.069 38.726 40.800 -0.008 0.000 1.116 218 D HN 0.582 nan 8.370 nan 0.000 0.417 219 T N -2.388 112.037 114.554 -0.215 0.000 2.824 219 T HA 0.582 4.932 4.350 0.000 0.000 0.277 219 T C -0.124 174.554 174.700 -0.036 0.000 0.975 219 T CA -0.750 61.313 62.100 -0.061 0.000 0.966 219 T CB 1.849 70.726 68.868 0.015 0.000 1.054 219 T HN 0.055 nan 8.240 nan 0.000 0.533 220 F N 0.225 120.135 119.950 -0.066 0.000 2.557 220 F HA 0.511 5.038 4.527 0.000 0.000 0.316 220 F C -0.344 175.529 175.800 0.123 0.000 1.141 220 F CA -0.507 57.485 58.000 -0.014 0.000 0.922 220 F CB 2.045 41.055 39.000 0.016 0.000 1.194 220 F HN 0.735 nan 8.300 nan 0.000 0.443 221 T N 5.198 119.674 114.554 -0.130 0.000 2.902 221 T HA 0.633 4.983 4.350 0.000 0.000 0.283 221 T C -1.275 173.355 174.700 -0.116 0.000 1.009 221 T CA -0.497 61.611 62.100 0.013 0.000 1.051 221 T CB 1.688 70.584 68.868 0.047 0.000 0.999 221 T HN 0.473 nan 8.240 nan 0.000 0.474 222 V N 2.810 122.738 119.914 0.023 0.000 2.841 222 V HA 0.647 4.767 4.120 0.000 0.000 0.310 222 V C -1.101 174.871 176.094 -0.204 0.000 1.090 222 V CA -0.907 61.348 62.300 -0.074 0.000 0.930 222 V CB 1.992 33.859 31.823 0.073 0.000 1.014 222 V HN 0.809 nan 8.190 nan 0.000 0.425 223 K N 4.873 125.008 120.400 -0.441 0.000 2.307 223 K HA 0.776 5.096 4.320 0.000 0.000 0.263 223 K C -1.799 174.602 176.600 -0.330 0.000 0.973 223 K CA -0.467 55.523 56.287 -0.495 0.000 0.846 223 K CB 1.729 33.633 32.500 -0.994 0.000 1.100 223 K HN 0.561 nan 8.250 nan 0.000 0.438 224 V N 4.017 123.792 119.914 -0.232 0.000 2.638 224 V HA 0.504 4.624 4.120 0.000 0.000 0.306 224 V C 0.769 176.778 176.094 -0.142 0.000 1.052 224 V CA 0.092 62.285 62.300 -0.178 0.000 0.885 224 V CB 1.031 32.740 31.823 -0.190 0.000 0.999 224 V HN 1.154 nan 8.190 nan 0.000 0.424 225 G N 4.529 113.264 108.800 -0.108 0.000 2.596 225 G HA2 -0.298 3.662 3.960 0.000 0.000 0.304 225 G HA3 -0.298 3.662 3.960 0.000 0.000 0.304 225 G C 0.466 175.323 174.900 -0.070 0.000 1.189 225 G CA 0.722 45.775 45.100 -0.079 0.000 0.986 225 G HN 1.021 nan 8.290 nan 0.000 0.548 226 D N 0.685 121.050 120.400 -0.058 0.000 2.395 226 D HA 0.217 4.857 4.640 0.000 0.000 0.213 226 D C 0.430 176.707 176.300 -0.039 0.000 1.110 226 D CA 0.284 54.261 54.000 -0.038 0.000 0.835 226 D CB 0.307 41.095 40.800 -0.021 0.000 0.965 226 D HN 0.345 nan 8.370 nan 0.000 0.505 227 K N 0.843 121.203 120.400 -0.068 0.000 2.203 227 K HA 0.377 4.697 4.320 0.000 0.000 0.251 227 K C -0.523 176.029 176.600 -0.080 0.000 0.944 227 K CA -0.486 55.764 56.287 -0.061 0.000 0.829 227 K CB 2.510 34.959 32.500 -0.085 0.000 1.125 227 K HN 0.055 nan 8.250 nan 0.000 0.430 228 E N 3.202 123.384 120.200 -0.030 0.000 2.114 228 E HA 0.254 4.604 4.350 0.000 0.000 0.266 228 E C -0.988 175.640 176.600 0.047 0.000 0.896 228 E CA -0.628 55.766 56.400 -0.010 0.000 0.750 228 E CB 0.725 30.457 29.700 0.053 0.000 1.121 228 E HN 0.158 nan 8.360 nan 0.000 0.413 229 L N 3.993 125.253 121.223 0.062 0.000 2.303 229 L HA 0.610 4.950 4.340 0.000 0.000 0.266 229 L C -0.334 176.765 176.870 0.383 0.000 1.011 229 L CA -0.921 54.022 54.840 0.172 0.000 0.818 229 L CB 0.929 43.027 42.059 0.065 0.000 1.326 229 L HN 0.483 nan 8.230 nan 0.000 0.435 230 F N -1.609 118.490 119.950 0.247 0.000 2.603 230 F HA 0.829 5.356 4.527 0.000 0.000 0.317 230 F C -0.405 175.225 175.800 -0.283 0.000 1.066 230 F CA -0.658 57.387 58.000 0.076 0.000 0.941 230 F CB 2.014 41.015 39.000 0.001 0.000 1.291 230 F HN 0.389 nan 8.300 nan 0.000 0.472 231 T N 0.280 114.613 114.554 -0.369 0.000 2.906 231 T HA 0.348 4.698 4.350 0.000 0.000 0.295 231 T C -0.350 174.287 174.700 -0.105 0.000 1.061 231 T CA -0.496 61.203 62.100 -0.667 0.000 1.000 231 T CB 1.251 69.491 68.868 -1.047 0.000 1.103 231 T HN 0.944 nan 8.240 nan 0.000 0.486 232 N N 1.793 120.425 118.700 -0.112 0.000 2.204 232 N HA 0.122 4.862 4.740 0.000 0.000 0.219 232 N C -0.187 175.293 175.510 -0.049 0.000 1.151 232 N CA -0.766 52.283 53.050 -0.000 0.000 0.867 232 N CB 0.440 38.961 38.487 0.058 0.000 1.043 232 N HN 0.079 nan 8.380 nan 0.000 0.516 233 R N 1.286 121.726 120.500 -0.100 0.000 2.220 233 R HA 0.257 4.597 4.340 0.000 0.000 0.340 233 R C 0.842 177.108 176.300 -0.058 0.000 1.076 233 R CA -0.168 55.890 56.100 -0.070 0.000 0.920 233 R CB 0.859 31.112 30.300 -0.078 0.000 1.062 233 R HN 0.239 nan 8.270 nan 0.000 0.469 234 A N 3.562 126.358 122.820 -0.040 0.000 1.948 234 A HA -0.250 4.070 4.320 0.000 0.000 0.220 234 A C 1.551 179.098 177.584 -0.062 0.000 1.177 234 A CA 1.475 53.487 52.037 -0.042 0.000 0.636 234 A CB -0.195 18.797 19.000 -0.013 0.000 0.815 234 A HN 0.571 nan 8.150 nan 0.000 0.449 235 N N -0.090 118.585 118.700 -0.042 0.000 2.289 235 N HA -0.076 4.664 4.740 0.000 0.000 0.184 235 N C 1.374 176.861 175.510 -0.039 0.000 1.016 235 N CA 0.982 54.010 53.050 -0.036 0.000 0.872 235 N CB -0.453 38.025 38.487 -0.014 0.000 0.973 235 N HN 0.550 nan 8.380 nan 0.000 0.433 236 L N 0.715 121.920 121.223 -0.030 0.000 2.395 236 L HA -0.052 4.289 4.340 0.000 0.000 0.218 236 L C 2.099 178.915 176.870 -0.091 0.000 1.130 236 L CA 0.428 55.283 54.840 0.025 0.000 0.826 236 L CB -0.151 41.963 42.059 0.091 0.000 0.941 236 L HN 0.189 nan 8.230 nan 0.000 0.451 237 Q N -0.148 119.466 119.800 -0.309 0.000 2.002 237 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 237 Q C 2.401 178.133 176.000 -0.446 0.000 0.988 237 Q CA 2.176 57.502 55.803 -0.795 0.000 0.843 237 Q CB -0.245 28.046 28.738 -0.744 0.000 0.908 237 Q HN 0.569 nan 8.270 nan 0.000 0.420 238 S N 0.528 116.098 115.700 -0.216 0.000 2.428 238 S HA -0.021 4.449 4.470 0.000 0.000 0.230 238 S C 1.999 176.560 174.600 -0.065 0.000 1.014 238 S CA 0.472 58.609 58.200 -0.105 0.000 0.957 238 S CB -0.379 62.775 63.200 -0.077 0.000 0.784 238 S HN 0.228 nan 8.310 nan 0.000 0.499 239 L N 0.599 121.777 121.223 -0.076 0.000 2.046 239 L HA -0.020 4.320 4.340 0.000 0.000 0.208 239 L C 2.592 179.482 176.870 0.035 0.000 1.077 239 L CA 1.221 55.985 54.840 -0.127 0.000 0.747 239 L CB -0.688 41.262 42.059 -0.182 0.000 0.896 239 L HN 0.302 nan 8.230 nan 0.000 0.432 240 L N -0.775 120.578 121.223 0.217 0.000 2.093 240 L HA -0.206 4.134 4.340 0.000 0.000 0.208 240 L C 2.529 179.579 176.870 0.300 0.000 1.085 240 L CA 0.633 55.701 54.840 0.380 0.000 0.755 240 L CB -0.341 42.016 42.059 0.497 0.000 0.904 240 L HN 0.208 nan 8.230 nan 0.000 0.435 241 L N -0.692 120.681 121.223 0.250 0.000 2.046 241 L HA -0.195 4.146 4.340 0.000 0.000 0.208 241 L C 2.594 179.542 176.870 0.130 0.000 1.077 241 L CA 1.697 56.671 54.840 0.223 0.000 0.747 241 L CB -0.342 41.835 42.059 0.197 0.000 0.896 241 L HN 0.111 nan 8.230 nan 0.000 0.432 242 S N -0.385 115.356 115.700 0.070 0.000 2.382 242 S HA -0.127 4.343 4.470 0.000 0.000 0.228 242 S C 2.099 176.731 174.600 0.054 0.000 1.027 242 S CA 0.974 59.192 58.200 0.030 0.000 0.991 242 S CB -0.562 62.617 63.200 -0.035 0.000 0.823 242 S HN 0.638 nan 8.310 nan 0.000 0.469 243 A N 1.327 124.209 122.820 0.102 0.000 1.933 243 A HA -0.196 4.124 4.320 0.000 0.000 0.218 243 A C 2.122 179.783 177.584 0.129 0.000 1.175 243 A CA 1.691 53.826 52.037 0.163 0.000 0.628 243 A CB -0.634 18.572 19.000 0.343 0.000 0.814 243 A HN 0.566 nan 8.150 nan 0.000 0.444 244 Q N -0.347 119.532 119.800 0.133 0.000 2.016 244 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 244 Q C 1.973 178.022 176.000 0.081 0.000 0.978 244 Q CA 1.608 57.474 55.803 0.106 0.000 0.833 244 Q CB -0.244 28.571 28.738 0.128 0.000 0.895 244 Q HN 0.678 nan 8.270 nan 0.000 0.427 245 I N 0.841 121.458 120.570 0.079 0.000 2.264 245 I HA -0.232 3.938 4.170 0.000 0.000 0.248 245 I C 1.899 178.043 176.117 0.045 0.000 1.111 245 I CA 1.683 63.018 61.300 0.058 0.000 1.382 245 I CB -0.227 37.804 38.000 0.052 0.000 1.060 245 I HN 0.393 nan 8.210 nan 0.000 0.418 246 T N -2.307 112.275 114.554 0.046 0.000 3.145 246 T HA 0.364 4.714 4.350 0.000 0.000 0.255 246 T C 1.276 176.000 174.700 0.040 0.000 1.039 246 T CA 0.185 62.306 62.100 0.036 0.000 0.928 246 T CB 0.336 69.221 68.868 0.028 0.000 1.029 246 T HN 0.496 nan 8.240 nan 0.000 0.554 247 G N 2.136 110.963 108.800 0.046 0.000 2.249 247 G HA2 -0.279 3.681 3.960 0.000 0.000 0.273 247 G HA3 -0.279 3.681 3.960 0.000 0.000 0.273 247 G C 0.039 174.965 174.900 0.044 0.000 1.036 247 G CA 0.354 45.478 45.100 0.040 0.000 0.824 247 G HN 0.610 nan 8.290 nan 0.000 0.504 248 M N 0.069 119.707 119.600 0.064 0.000 2.226 248 M HA 0.297 4.777 4.480 0.000 0.000 0.324 248 M C 0.842 177.174 176.300 0.053 0.000 1.112 248 M CA 0.472 55.817 55.300 0.075 0.000 1.176 248 M CB 0.510 33.192 32.600 0.137 0.000 1.430 248 M HN 0.102 nan 8.290 nan 0.000 0.462 249 T N 2.287 116.863 114.554 0.037 0.000 2.771 249 T HA 0.480 4.830 4.350 0.000 0.000 0.291 249 T C -0.433 174.252 174.700 -0.025 0.000 0.954 249 T CA -0.755 61.344 62.100 -0.002 0.000 1.045 249 T CB 0.445 69.308 68.868 -0.009 0.000 0.917 249 T HN 0.518 nan 8.240 nan 0.000 0.484 250 V N 1.547 121.414 119.914 -0.078 0.000 2.667 250 V HA 0.836 4.956 4.120 0.000 0.000 0.308 250 V C -0.182 175.792 176.094 -0.199 0.000 1.048 250 V CA -0.701 61.490 62.300 -0.182 0.000 0.928 250 V CB 1.984 33.662 31.823 -0.241 0.000 1.004 250 V HN 0.751 nan 8.190 nan 0.000 0.444 251 T N 6.076 120.486 114.554 -0.240 0.000 2.791 251 T HA 0.603 4.953 4.350 0.000 0.000 0.288 251 T C -0.346 174.188 174.700 -0.276 0.000 0.999 251 T CA -0.208 61.766 62.100 -0.210 0.000 0.952 251 T CB 0.820 69.598 68.868 -0.150 0.000 0.938 251 T HN 0.595 nan 8.240 nan 0.000 0.444 252 I N 3.633 124.016 120.570 -0.311 0.000 2.331 252 I HA 0.372 4.542 4.170 0.000 0.000 0.292 252 I C 0.404 176.370 176.117 -0.252 0.000 0.998 252 I CA -0.648 60.409 61.300 -0.404 0.000 1.267 252 I CB 1.137 38.759 38.000 -0.630 0.000 1.386 252 I HN 0.448 nan 8.210 nan 0.000 0.476 253 K N 3.895 124.193 120.400 -0.171 0.000 2.235 253 K HA 0.617 4.937 4.320 0.000 0.000 0.266 253 K C -0.340 176.224 176.600 -0.059 0.000 0.980 253 K CA -0.431 55.797 56.287 -0.098 0.000 0.849 253 K CB 2.077 34.538 32.500 -0.064 0.000 1.098 253 K HN 0.632 nan 8.250 nan 0.000 0.445 254 T N 1.127 115.645 114.554 -0.060 0.000 2.957 254 T HA 0.180 4.530 4.350 0.000 0.000 0.336 254 T C -0.189 174.489 174.700 -0.038 0.000 1.462 254 T CA -0.660 61.418 62.100 -0.037 0.000 1.073 254 T CB 1.137 69.985 68.868 -0.034 0.000 1.319 254 T HN 0.624 nan 8.240 nan 0.000 0.485 255 N N 1.545 120.232 118.700 -0.021 0.000 2.300 255 N HA 0.179 4.920 4.740 0.000 0.000 0.179 255 N C 1.127 176.645 175.510 0.014 0.000 1.016 255 N CA 0.703 53.753 53.050 -0.001 0.000 0.876 255 N CB 0.133 38.626 38.487 0.010 0.000 0.979 255 N HN 0.647 nan 8.380 nan 0.000 0.432 256 A N 0.508 123.314 122.820 -0.023 0.000 3.074 256 A HA 0.138 4.458 4.320 0.000 0.000 0.251 256 A C 0.068 177.481 177.584 -0.285 0.000 1.695 256 A CA -0.200 51.792 52.037 -0.074 0.000 1.343 256 A CB -0.854 18.074 19.000 -0.120 0.000 1.078 256 A HN 0.436 nan 8.150 nan 0.000 0.644 257 c N 3.012 121.562 118.600 -0.083 0.000 2.756 257 c HA 0.561 5.131 4.570 0.000 0.000 0.504 257 c C 0.128 174.208 174.090 -0.017 0.000 1.028 257 c CA -0.264 56.008 56.329 -0.094 0.000 1.167 257 c CB -2.571 39.917 42.510 -0.037 0.000 1.444 257 c HN 0.853 nan 8.230 nan 0.000 0.577 258 H N 0.592 119.667 119.070 0.009 0.000 3.014 258 H HA 0.465 5.021 4.556 0.000 0.000 0.337 258 H C -0.747 174.604 175.328 0.037 0.000 1.320 258 H CA -0.936 55.122 56.048 0.018 0.000 1.128 258 H CB -0.165 29.611 29.762 0.024 0.000 1.862 258 H HN 0.119 nan 8.280 nan 0.000 0.536 259 N N 0.380 119.184 118.700 0.172 0.000 2.412 259 N HA 0.280 5.020 4.740 0.000 0.000 0.258 259 N C 1.413 177.052 175.510 0.215 0.000 1.236 259 N CA 2.023 55.155 53.050 0.135 0.000 0.882 259 N CB 0.687 39.244 38.487 0.117 0.000 1.066 259 N HN 1.122 nan 8.380 nan 0.000 0.465 260 G N 0.446 109.351 108.800 0.175 0.000 2.179 260 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 260 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 260 G C 0.560 175.647 174.900 0.312 0.000 0.977 260 G CA 0.197 45.451 45.100 0.256 0.000 0.641 260 G HN 0.881 nan 8.290 nan 0.000 0.533 261 G N 0.274 109.052 108.800 -0.037 0.000 2.544 261 G HA2 0.632 4.592 3.960 0.000 0.000 0.242 261 G HA3 0.632 4.592 3.960 0.000 0.000 0.242 261 G C 0.672 175.437 174.900 -0.225 0.000 1.247 261 G CA 0.591 45.527 45.100 -0.272 0.000 0.840 261 G HN 1.205 nan 8.290 nan 0.000 0.578 262 G N -0.621 107.914 108.800 -0.442 0.000 2.451 262 G HA2 0.729 4.689 3.960 0.000 0.000 0.303 262 G HA3 0.729 4.689 3.960 0.000 0.000 0.303 262 G C -0.803 173.868 174.900 -0.381 0.000 1.166 262 G CA -0.622 43.873 45.100 -1.008 0.000 0.884 262 G HN 1.008 nan 8.290 nan 0.000 0.514 263 F N -1.646 118.022 119.950 -0.471 0.000 2.686 263 F HA 0.675 5.202 4.527 0.000 0.000 0.311 263 F C 0.287 175.974 175.800 -0.188 0.000 1.128 263 F CA -0.680 57.165 58.000 -0.259 0.000 0.946 263 F CB 1.891 40.767 39.000 -0.208 0.000 1.336 263 F HN 0.474 nan 8.300 nan 0.000 0.457 264 S N -1.947 113.766 115.700 0.021 0.000 2.800 264 S HA 0.333 4.803 4.470 0.000 0.000 0.266 264 S C -0.649 174.012 174.600 0.102 0.000 1.029 264 S CA -0.373 57.806 58.200 -0.034 0.000 1.302 264 S CB -0.206 62.949 63.200 -0.077 0.000 1.212 264 S HN 0.689 nan 8.310 nan 0.000 0.683 265 E N 1.338 121.638 120.200 0.167 0.000 2.199 265 E HA 0.671 5.021 4.350 0.000 0.000 0.265 265 E C -1.527 175.088 176.600 0.025 0.000 0.882 265 E CA -0.736 55.710 56.400 0.076 0.000 0.759 265 E CB 2.387 32.100 29.700 0.022 0.000 1.148 265 E HN 0.167 nan 8.360 nan 0.000 0.412 266 V N 4.106 123.987 119.914 -0.056 0.000 2.808 266 V HA 0.445 4.565 4.120 0.000 0.000 0.308 266 V C -0.476 175.395 176.094 -0.371 0.000 1.099 266 V CA -0.756 61.370 62.300 -0.290 0.000 0.920 266 V CB 1.872 33.419 31.823 -0.461 0.000 1.014 266 V HN 0.609 nan 8.190 nan 0.000 0.425 267 I N 3.862 124.200 120.570 -0.386 0.000 2.377 267 I HA 0.514 4.684 4.170 0.000 0.000 0.293 267 I C -1.120 174.772 176.117 -0.376 0.000 0.987 267 I CA -0.241 60.911 61.300 -0.246 0.000 1.185 267 I CB 1.489 39.416 38.000 -0.122 0.000 1.341 267 I HN 0.445 nan 8.210 nan 0.000 0.455 268 F N 5.667 125.615 119.950 -0.003 0.000 2.411 268 F HA 0.586 5.113 4.527 0.000 0.000 0.352 268 F C 0.456 176.254 175.800 -0.003 0.000 1.123 268 F CA -0.501 57.498 58.000 -0.001 0.000 1.044 268 F CB 1.178 40.183 39.000 0.009 0.000 1.135 268 F HN 0.367 nan 8.300 nan 0.000 0.461 269 R N 0.000 120.585 120.500 0.142 0.000 2.786 269 R HA 0.000 4.340 4.340 0.000 0.000 0.208 269 R CA 0.000 56.149 56.100 0.082 0.000 0.921 269 R CB 0.000 30.320 30.300 0.033 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535