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 1x3z_1_B DATA FIRST_RESID 253 DATA SEQUENCE GSIGLTVEDL LSLRQVVSGN PEALAPLLEN ISARYPQLRE HIMANPEVFV DATA SEQUENCE SMLLEAV 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 253 G HA2 0.000 nan 3.960 nan 0.000 0.244 253 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 253 G C 0.000 174.901 174.900 0.002 0.000 0.946 253 G CA 0.000 45.119 45.100 0.032 0.000 0.502 254 S N -1.016 114.677 115.700 -0.011 0.000 2.610 254 S HA 0.434 4.904 4.470 -0.000 0.000 0.273 254 S C 1.612 176.177 174.600 -0.059 0.000 1.274 254 S CA -0.050 58.130 58.200 -0.033 0.000 1.023 254 S CB 1.045 64.232 63.200 -0.021 0.000 0.962 254 S HN 0.862 nan 8.310 nan 0.000 0.523 255 I N 4.147 124.667 120.570 -0.084 0.000 2.053 255 I HA 0.012 4.182 4.170 -0.000 0.000 0.236 255 I C 1.454 177.536 176.117 -0.058 0.000 1.038 255 I CA 2.525 63.757 61.300 -0.114 0.000 1.304 255 I CB -0.799 37.116 38.000 -0.141 0.000 1.023 255 I HN 1.052 nan 8.210 nan 0.000 0.395 256 G N 0.817 109.608 108.800 -0.014 0.000 2.414 256 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.256 256 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.256 256 G C -0.266 174.712 174.900 0.130 0.000 1.128 256 G CA 0.122 45.258 45.100 0.060 0.000 0.944 256 G HN 0.430 nan 8.290 nan 0.000 0.500 257 L N 0.479 121.732 121.223 0.051 0.000 2.317 257 L HA 0.617 4.957 4.340 -0.000 0.000 0.281 257 L C 1.269 178.220 176.870 0.134 0.000 1.024 257 L CA -0.731 54.139 54.840 0.051 0.000 0.810 257 L CB 1.802 43.790 42.059 -0.120 0.000 1.240 257 L HN 0.277 nan 8.230 nan 0.000 0.427 258 T N 1.611 116.322 114.554 0.263 0.000 2.934 258 T HA 0.002 4.352 4.350 -0.000 0.000 0.306 258 T C 1.371 176.123 174.700 0.086 0.000 1.042 258 T CA -0.261 61.941 62.100 0.169 0.000 1.145 258 T CB 0.713 69.696 68.868 0.192 0.000 0.982 258 T HN 0.403 nan 8.240 nan 0.000 0.544 259 V N 4.931 124.878 119.914 0.055 0.000 2.546 259 V HA -0.156 3.964 4.120 -0.000 0.000 0.254 259 V C 2.434 178.546 176.094 0.029 0.000 1.076 259 V CA 2.157 64.475 62.300 0.031 0.000 1.087 259 V CB -0.524 31.312 31.823 0.022 0.000 0.674 259 V HN 0.870 nan 8.190 nan 0.000 0.470 260 E N -0.746 119.478 120.200 0.041 0.000 2.170 260 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 260 E C 1.566 178.189 176.600 0.038 0.000 0.981 260 E CA 0.860 57.282 56.400 0.035 0.000 0.830 260 E CB -0.341 29.381 29.700 0.037 0.000 0.775 260 E HN 0.537 nan 8.360 nan 0.000 0.470 261 D N 1.622 122.056 120.400 0.056 0.000 2.113 261 D HA -0.050 4.590 4.640 -0.000 0.000 0.206 261 D C 2.205 178.508 176.300 0.005 0.000 0.979 261 D CA 0.531 54.557 54.000 0.045 0.000 0.862 261 D CB -0.521 40.324 40.800 0.075 0.000 1.013 261 D HN 0.088 nan 8.370 nan 0.000 0.455 262 L N 0.374 121.591 121.223 -0.010 0.000 2.230 262 L HA -0.253 4.087 4.340 -0.000 0.000 0.217 262 L C 2.025 178.883 176.870 -0.020 0.000 1.090 262 L CA 1.136 55.956 54.840 -0.032 0.000 0.771 262 L CB -0.057 41.984 42.059 -0.030 0.000 0.892 262 L HN 0.012 nan 8.230 nan 0.000 0.438 263 L N -0.619 120.601 121.223 -0.005 0.000 2.013 263 L HA -0.140 4.200 4.340 -0.000 0.000 0.204 263 L C 2.880 179.748 176.870 -0.003 0.000 1.081 263 L CA 1.982 56.820 54.840 -0.004 0.000 0.751 263 L CB -0.683 41.378 42.059 0.004 0.000 0.901 263 L HN 0.514 nan 8.230 nan 0.000 0.440 264 S N -0.374 115.328 115.700 0.004 0.000 2.402 264 S HA -0.232 4.238 4.470 -0.000 0.000 0.233 264 S C 2.045 176.645 174.600 0.001 0.000 1.030 264 S CA 1.331 59.535 58.200 0.005 0.000 1.003 264 S CB -1.145 62.063 63.200 0.013 0.000 0.813 264 S HN 0.393 nan 8.310 nan 0.000 0.477 265 L N 3.392 124.612 121.223 -0.006 0.000 1.956 265 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 265 L C 2.890 179.750 176.870 -0.017 0.000 1.073 265 L CA 2.754 57.586 54.840 -0.014 0.000 0.762 265 L CB -0.909 41.129 42.059 -0.034 0.000 0.889 265 L HN 0.584 nan 8.230 nan 0.000 0.433 266 R N -0.468 120.019 120.500 -0.022 0.000 2.285 266 R HA -0.166 4.174 4.340 -0.000 0.000 0.213 266 R C 1.958 178.250 176.300 -0.013 0.000 1.068 266 R CA 0.725 56.812 56.100 -0.021 0.000 1.004 266 R CB -0.460 29.825 30.300 -0.025 0.000 0.873 266 R HN 0.531 nan 8.270 nan 0.000 0.467 267 Q N 1.504 121.299 119.800 -0.008 0.000 1.994 267 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 267 Q C 2.104 178.102 176.000 -0.003 0.000 0.976 267 Q CA 1.957 57.757 55.803 -0.004 0.000 0.828 267 Q CB -0.338 28.400 28.738 -0.001 0.000 0.894 267 Q HN 0.280 nan 8.270 nan 0.000 0.432 268 V N 0.570 120.484 119.914 -0.001 0.000 2.427 268 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 268 V C 2.388 178.483 176.094 0.000 0.000 1.051 268 V CA 1.776 64.077 62.300 0.002 0.000 1.048 268 V CB -0.454 31.372 31.823 0.005 0.000 0.666 268 V HN 0.271 nan 8.190 nan 0.000 0.456 269 V N 1.316 121.228 119.914 -0.003 0.000 2.453 269 V HA -0.205 3.915 4.120 -0.000 0.000 0.252 269 V C 2.597 178.688 176.094 -0.005 0.000 1.068 269 V CA 2.904 65.201 62.300 -0.004 0.000 1.070 269 V CB -0.248 31.568 31.823 -0.011 0.000 0.664 269 V HN 0.926 nan 8.190 nan 0.000 0.461 270 S N -2.082 113.615 115.700 -0.006 0.000 2.524 270 S HA 0.304 4.774 4.470 -0.000 0.000 0.215 270 S C 1.420 176.018 174.600 -0.003 0.000 0.986 270 S CA 0.530 58.727 58.200 -0.006 0.000 0.911 270 S CB 0.999 64.194 63.200 -0.007 0.000 0.805 270 S HN 0.610 nan 8.310 nan 0.000 0.501 271 G N 0.718 109.517 108.800 -0.002 0.000 2.626 271 G HA2 0.235 4.195 3.960 -0.000 0.000 0.193 271 G HA3 0.235 4.195 3.960 -0.000 0.000 0.193 271 G C 0.139 175.039 174.900 0.001 0.000 1.195 271 G CA -0.200 44.900 45.100 -0.000 0.000 0.864 271 G HN 0.440 nan 8.290 nan 0.000 0.790 272 N N 0.293 118.994 118.700 0.002 0.000 2.639 272 N HA 0.305 5.045 4.740 -0.000 0.000 0.265 272 N C -2.158 173.355 175.510 0.004 0.000 1.689 272 N CA -1.256 51.796 53.050 0.003 0.000 0.813 272 N CB 1.419 39.908 38.487 0.004 0.000 1.353 272 N HN -0.150 nan 8.380 nan 0.000 0.510 273 P HA -0.120 nan 4.420 nan 0.000 0.218 273 P C 0.640 177.945 177.300 0.007 0.000 1.146 273 P CA 1.209 64.312 63.100 0.005 0.000 0.813 273 P CB 0.440 32.143 31.700 0.004 0.000 0.778 274 E N 0.071 120.275 120.200 0.006 0.000 2.085 274 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 274 E C 1.980 178.585 176.600 0.008 0.000 0.994 274 E CA 1.694 58.098 56.400 0.007 0.000 0.801 274 E CB -1.250 28.454 29.700 0.005 0.000 0.743 274 E HN 0.220 nan 8.360 nan 0.000 0.453 275 A N 0.346 123.171 122.820 0.008 0.000 2.251 275 A HA 0.151 4.471 4.320 -0.000 0.000 0.209 275 A C 1.850 179.442 177.584 0.013 0.000 1.187 275 A CA -0.042 52.001 52.037 0.010 0.000 0.823 275 A CB -0.490 18.515 19.000 0.009 0.000 0.846 275 A HN 0.277 nan 8.150 nan 0.000 0.486 276 L N -1.266 119.966 121.223 0.014 0.000 2.362 276 L HA -0.029 4.311 4.340 -0.000 0.000 0.219 276 L C 2.362 179.246 176.870 0.024 0.000 1.134 276 L CA 1.356 56.207 54.840 0.018 0.000 0.807 276 L CB -0.140 41.930 42.059 0.017 0.000 0.927 276 L HN 0.363 nan 8.230 nan 0.000 0.447 277 A N 0.844 123.676 122.820 0.020 0.000 1.835 277 A HA 0.061 4.381 4.320 -0.000 0.000 0.213 277 A C -0.121 177.473 177.584 0.017 0.000 1.210 277 A CA 1.024 53.073 52.037 0.019 0.000 0.605 277 A CB -1.877 17.131 19.000 0.014 0.000 0.860 277 A HN 0.395 nan 8.150 nan 0.000 0.447 278 P HA -0.194 nan 4.420 nan 0.000 0.217 278 P C 1.772 179.084 177.300 0.020 0.000 1.148 278 P CA 1.001 64.109 63.100 0.014 0.000 0.828 278 P CB -0.193 31.514 31.700 0.012 0.000 0.783 279 L N -0.713 120.523 121.223 0.022 0.000 1.973 279 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 279 L C 2.315 179.206 176.870 0.033 0.000 1.073 279 L CA 1.559 56.415 54.840 0.028 0.000 0.746 279 L CB -1.100 40.973 42.059 0.025 0.000 0.891 279 L HN -0.101 nan 8.230 nan 0.000 0.433 280 L N 0.747 121.993 121.223 0.038 0.000 2.151 280 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 280 L C 2.445 179.328 176.870 0.021 0.000 1.084 280 L CA 2.127 56.998 54.840 0.052 0.000 0.764 280 L CB -1.215 40.883 42.059 0.065 0.000 0.891 280 L HN 0.511 nan 8.230 nan 0.000 0.435 281 E N -0.116 120.092 120.200 0.014 0.000 1.999 281 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 281 E C 2.038 178.649 176.600 0.018 0.000 0.995 281 E CA 1.383 57.785 56.400 0.004 0.000 0.825 281 E CB -0.376 29.328 29.700 0.006 0.000 0.777 281 E HN 0.469 nan 8.360 nan 0.000 0.459 282 N N 1.329 120.047 118.700 0.030 0.000 2.091 282 N HA -0.239 4.501 4.740 -0.000 0.000 0.193 282 N C 2.037 177.595 175.510 0.081 0.000 1.021 282 N CA 1.726 54.803 53.050 0.047 0.000 0.862 282 N CB -0.572 37.940 38.487 0.043 0.000 1.018 282 N HN 0.461 nan 8.380 nan 0.000 0.429 283 I N 0.706 121.325 120.570 0.082 0.000 2.315 283 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 283 I C 2.165 178.369 176.117 0.145 0.000 1.125 283 I CA 1.459 62.828 61.300 0.114 0.000 1.392 283 I CB -0.788 37.228 38.000 0.027 0.000 1.065 283 I HN 0.282 nan 8.210 nan 0.000 0.424 284 S N 0.669 116.411 115.700 0.070 0.000 2.425 284 S HA 0.080 4.550 4.470 -0.000 0.000 0.225 284 S C 1.850 176.497 174.600 0.079 0.000 1.024 284 S CA 0.647 58.876 58.200 0.048 0.000 0.951 284 S CB -0.240 62.930 63.200 -0.050 0.000 0.796 284 S HN 0.535 nan 8.310 nan 0.000 0.498 285 A N 0.741 123.600 122.820 0.065 0.000 2.223 285 A HA 0.301 4.621 4.320 -0.000 0.000 0.222 285 A C 1.697 179.321 177.584 0.066 0.000 1.317 285 A CA 0.204 52.272 52.037 0.051 0.000 0.985 285 A CB -0.407 18.613 19.000 0.034 0.000 0.858 285 A HN 0.510 nan 8.150 nan 0.000 0.496 286 R N -2.669 117.901 120.500 0.118 0.000 2.624 286 R HA 0.095 4.435 4.340 -0.000 0.000 0.176 286 R C -0.987 175.337 176.300 0.041 0.000 0.956 286 R CA 0.202 56.352 56.100 0.083 0.000 1.723 286 R CB 0.675 31.057 30.300 0.135 0.000 1.693 286 R HN 0.448 nan 8.270 nan 0.000 0.520 287 Y N 1.334 121.644 120.300 0.017 0.000 2.836 287 Y HA 0.327 4.877 4.550 -0.000 0.000 0.359 287 Y C -1.890 174.024 175.900 0.024 0.000 1.060 287 Y CA -2.674 55.440 58.100 0.023 0.000 1.161 287 Y CB 1.017 39.498 38.460 0.035 0.000 1.225 287 Y HN -0.015 nan 8.280 nan 0.000 0.621 288 P HA -0.361 nan 4.420 nan 0.000 0.224 288 P C 1.222 178.588 177.300 0.109 0.000 1.130 288 P CA 2.288 65.438 63.100 0.083 0.000 0.976 288 P CB 0.331 32.059 31.700 0.046 0.000 0.781 289 Q N -1.436 118.438 119.800 0.123 0.000 2.217 289 Q HA -0.167 4.173 4.340 -0.000 0.000 0.209 289 Q C 2.067 178.183 176.000 0.195 0.000 0.988 289 Q CA 1.509 57.400 55.803 0.147 0.000 0.878 289 Q CB -1.456 27.359 28.738 0.129 0.000 0.909 289 Q HN 0.263 nan 8.270 nan 0.000 0.424 290 L N -0.125 121.201 121.223 0.172 0.000 2.084 290 L HA 0.082 4.422 4.340 -0.000 0.000 0.202 290 L C 2.406 179.344 176.870 0.114 0.000 1.074 290 L CA 1.241 56.165 54.840 0.140 0.000 0.757 290 L CB -0.609 41.524 42.059 0.123 0.000 0.918 290 L HN 0.133 nan 8.230 nan 0.000 0.444 291 R N -0.184 120.350 120.500 0.058 0.000 2.198 291 R HA -0.263 4.077 4.340 -0.000 0.000 0.258 291 R C 1.950 178.253 176.300 0.006 0.000 1.173 291 R CA 1.638 57.730 56.100 -0.012 0.000 0.991 291 R CB -0.001 30.309 30.300 0.017 0.000 0.879 291 R HN 0.357 nan 8.270 nan 0.000 0.460 292 E N -0.323 119.931 120.200 0.091 0.000 2.017 292 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 292 E C 1.927 178.559 176.600 0.053 0.000 0.997 292 E CA 1.583 58.028 56.400 0.075 0.000 0.804 292 E CB -0.734 29.029 29.700 0.105 0.000 0.757 292 E HN 0.570 nan 8.360 nan 0.000 0.448 293 H N 0.572 119.653 119.070 0.017 0.000 2.387 293 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 293 H C 2.183 177.502 175.328 -0.015 0.000 1.099 293 H CA 1.266 57.345 56.048 0.052 0.000 1.315 293 H CB -0.348 29.514 29.762 0.167 0.000 1.380 293 H HN 0.127 nan 8.280 nan 0.000 0.513 294 I N -0.244 120.293 120.570 -0.055 0.000 2.090 294 I HA -0.310 3.860 4.170 -0.000 0.000 0.236 294 I C 2.304 178.355 176.117 -0.111 0.000 1.064 294 I CA 1.413 62.560 61.300 -0.255 0.000 1.324 294 I CB -0.374 37.332 38.000 -0.490 0.000 1.044 294 I HN 0.227 nan 8.210 nan 0.000 0.399 295 M N 0.594 120.144 119.600 -0.083 0.000 2.113 295 M HA -0.249 4.231 4.480 -0.000 0.000 0.255 295 M C 1.905 178.182 176.300 -0.038 0.000 1.073 295 M CA 2.314 57.582 55.300 -0.053 0.000 1.091 295 M CB -0.560 32.017 32.600 -0.038 0.000 1.309 295 M HN 0.349 nan 8.290 nan 0.000 0.407 296 A N 0.078 122.876 122.820 -0.037 0.000 2.476 296 A HA 0.166 4.486 4.320 -0.000 0.000 0.263 296 A C 0.208 177.777 177.584 -0.024 0.000 1.342 296 A CA -0.022 51.992 52.037 -0.038 0.000 0.926 296 A CB -0.533 18.429 19.000 -0.063 0.000 1.019 296 A HN 0.728 nan 8.150 nan 0.000 0.515 297 N N -0.529 118.170 118.700 -0.002 0.000 7.119 297 N HA -0.070 4.670 4.740 -0.000 0.000 0.111 297 N C -2.797 172.759 175.510 0.076 0.000 0.998 297 N CA -0.022 53.045 53.050 0.029 0.000 1.275 297 N CB 0.408 38.913 38.487 0.030 0.000 1.354 297 N HN -0.051 nan 8.380 nan 0.000 1.262 298 P HA -0.176 nan 4.420 nan 0.000 0.217 298 P C 1.046 178.463 177.300 0.195 0.000 1.148 298 P CA 1.291 64.458 63.100 0.112 0.000 0.828 298 P CB 0.447 32.184 31.700 0.061 0.000 0.783 299 E N 0.254 120.526 120.200 0.121 0.000 2.012 299 E HA -0.144 4.205 4.350 -0.000 0.000 0.197 299 E C 2.082 178.747 176.600 0.110 0.000 1.007 299 E CA 0.928 57.387 56.400 0.097 0.000 0.816 299 E CB -1.397 28.339 29.700 0.059 0.000 0.762 299 E HN -0.112 nan 8.360 nan 0.000 0.451 300 V N 0.356 120.339 119.914 0.116 0.000 2.277 300 V HA -0.309 3.811 4.120 -0.000 0.000 0.253 300 V C 2.174 178.356 176.094 0.147 0.000 1.067 300 V CA 2.551 64.925 62.300 0.123 0.000 1.047 300 V CB -0.621 31.286 31.823 0.140 0.000 0.649 300 V HN 0.504 nan 8.190 nan 0.000 0.447 301 F N 0.169 120.158 119.950 0.066 0.000 2.043 301 F HA -0.216 4.311 4.527 -0.000 0.000 0.297 301 F C 2.382 178.181 175.800 -0.002 0.000 1.121 301 F CA 2.654 60.677 58.000 0.039 0.000 1.199 301 F CB -0.766 38.262 39.000 0.048 0.000 0.968 301 F HN 0.051 nan 8.300 nan 0.000 0.478 302 V N -0.007 119.877 119.914 -0.050 0.000 2.392 302 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 302 V C 2.310 178.291 176.094 -0.188 0.000 1.059 302 V CA 2.581 64.771 62.300 -0.183 0.000 1.051 302 V CB -0.695 31.146 31.823 0.030 0.000 0.658 302 V HN 0.572 nan 8.190 nan 0.000 0.455 303 S N 0.347 115.990 115.700 -0.096 0.000 2.359 303 S HA -0.272 4.198 4.470 -0.000 0.000 0.224 303 S C 1.874 176.401 174.600 -0.122 0.000 1.035 303 S CA 2.289 60.442 58.200 -0.078 0.000 1.018 303 S CB -0.477 62.705 63.200 -0.030 0.000 0.876 303 S HN 0.636 nan 8.310 nan 0.000 0.448 304 M N 0.620 120.127 119.600 -0.156 0.000 2.089 304 M HA -0.169 4.311 4.480 -0.000 0.000 0.257 304 M C 2.050 178.206 176.300 -0.239 0.000 1.071 304 M CA 1.403 56.592 55.300 -0.186 0.000 1.096 304 M CB -0.902 31.571 32.600 -0.212 0.000 1.330 304 M HN 0.200 nan 8.290 nan 0.000 0.403 305 L N 0.200 121.205 121.223 -0.364 0.000 2.013 305 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 305 L C 2.303 179.059 176.870 -0.190 0.000 1.073 305 L CA 1.750 56.393 54.840 -0.328 0.000 0.753 305 L CB -1.011 40.802 42.059 -0.410 0.000 0.890 305 L HN 0.235 nan 8.230 nan 0.000 0.432 306 L N -0.897 120.234 121.223 -0.153 0.000 2.353 306 L HA -0.141 4.199 4.340 -0.000 0.000 0.220 306 L C 2.464 179.285 176.870 -0.081 0.000 1.133 306 L CA 1.055 55.836 54.840 -0.098 0.000 0.798 306 L CB -0.664 41.349 42.059 -0.075 0.000 0.922 306 L HN 0.272 nan 8.230 nan 0.000 0.445 307 E N 0.489 120.634 120.200 -0.091 0.000 2.077 307 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 307 E C 0.965 177.526 176.600 -0.065 0.000 0.989 307 E CA 0.888 57.245 56.400 -0.071 0.000 0.800 307 E CB -0.059 29.596 29.700 -0.074 0.000 0.746 307 E HN 0.359 nan 8.360 nan 0.000 0.452 308 A N 1.497 124.269 122.820 -0.080 0.000 2.457 308 A HA 0.404 4.723 4.320 -0.000 0.000 0.298 308 A C -0.067 177.483 177.584 -0.058 0.000 1.288 308 A CA 0.152 52.149 52.037 -0.067 0.000 0.956 308 A CB 0.220 19.172 19.000 -0.079 0.000 1.135 308 A HN 0.051 nan 8.150 nan 0.000 0.535 309 V N 0.000 119.888 119.914 -0.043 0.000 2.409 309 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 309 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 309 V CB 0.000 31.802 31.823 -0.036 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556