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 1igq_1_C DATA FIRST_RESID 302 DATA SEQUENCE DKLKKAIVQV EHDERPARLI LNRRPPAEGY AWLKYEDDGQ EFEANLADVK DATA SEQUENCE LVALIEG 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 302 D HA 0.000 nan 4.640 nan 0.000 0.175 302 D C 0.000 176.301 176.300 0.002 0.000 2.045 302 D CA 0.000 54.001 54.000 0.002 0.000 0.868 302 D CB 0.000 40.801 40.800 0.001 0.000 0.688 303 K N 1.197 121.598 120.400 0.002 0.000 2.267 303 K HA 0.726 5.044 4.320 -0.003 0.000 0.282 303 K C 0.154 176.755 176.600 0.002 0.000 1.078 303 K CA -0.397 55.891 56.287 0.001 0.000 0.903 303 K CB -0.094 32.407 32.500 0.001 0.000 1.111 303 K HN 0.649 nan 8.250 nan 0.000 0.475 304 L N 2.791 124.015 121.223 0.002 0.000 2.418 304 L HA 0.090 4.427 4.340 -0.003 0.000 0.274 304 L C 1.439 178.310 176.870 0.001 0.000 1.135 304 L CA -0.709 54.132 54.840 0.002 0.000 0.870 304 L CB 0.902 42.962 42.059 0.002 0.000 1.154 304 L HN 0.739 nan 8.230 nan 0.000 0.462 305 K N 1.686 122.087 120.400 0.001 0.000 2.098 305 K HA 0.116 4.434 4.320 -0.003 0.000 0.203 305 K C 0.545 177.145 176.600 0.000 0.000 1.051 305 K CA 0.860 57.147 56.287 0.001 0.000 0.957 305 K CB -0.007 32.494 32.500 0.000 0.000 0.738 305 K HN 0.501 nan 8.250 nan 0.000 0.447 306 K N -0.481 119.920 120.400 0.001 0.000 2.375 306 K HA 0.734 5.052 4.320 -0.003 0.000 0.249 306 K C -1.065 175.537 176.600 0.002 0.000 0.942 306 K CA -0.553 55.734 56.287 0.001 0.000 0.806 306 K CB 2.346 34.846 32.500 0.001 0.000 1.227 306 K HN 0.236 nan 8.250 nan 0.000 0.430 307 A N 2.606 125.427 122.820 0.002 0.000 2.435 307 A HA 0.744 5.062 4.320 -0.003 0.000 0.304 307 A C -0.834 176.752 177.584 0.004 0.000 1.064 307 A CA -0.792 51.247 52.037 0.003 0.000 0.727 307 A CB 0.865 19.867 19.000 0.003 0.000 1.284 307 A HN 0.656 nan 8.150 nan 0.000 0.415 308 I N 1.619 122.192 120.570 0.006 0.000 2.354 308 I HA 0.329 4.497 4.170 -0.003 0.000 0.292 308 I C -0.684 175.438 176.117 0.008 0.000 0.989 308 I CA -0.776 60.529 61.300 0.008 0.000 1.188 308 I CB 1.968 39.976 38.000 0.013 0.000 1.342 308 I HN 0.286 nan 8.210 nan 0.000 0.457 309 V N 6.823 126.740 119.914 0.006 0.000 2.304 309 V HA 0.190 4.308 4.120 -0.003 0.000 0.262 309 V C 0.123 176.223 176.094 0.010 0.000 1.061 309 V CA -0.581 61.721 62.300 0.005 0.000 0.872 309 V CB 0.389 32.210 31.823 -0.002 0.000 1.077 309 V HN 0.702 nan 8.190 nan 0.000 0.480 310 Q N 3.431 123.242 119.800 0.017 0.000 2.286 310 Q HA 0.588 4.926 4.340 -0.003 0.000 0.257 310 Q C -0.197 175.822 176.000 0.032 0.000 0.941 310 Q CA -0.235 55.585 55.803 0.029 0.000 0.912 310 Q CB 2.031 30.789 28.738 0.033 0.000 1.192 310 Q HN 0.746 nan 8.270 nan 0.000 0.410 311 V N -1.083 118.860 119.914 0.047 0.000 3.156 311 V HA 0.662 4.780 4.120 -0.003 0.000 0.310 311 V C -1.133 175.019 176.094 0.096 0.000 1.234 311 V CA -1.034 61.299 62.300 0.056 0.000 1.065 311 V CB 2.295 34.141 31.823 0.037 0.000 1.088 311 V HN 0.836 nan 8.190 nan 0.000 0.451 312 E N 0.348 120.615 120.200 0.112 0.000 2.272 312 E HA 0.523 4.870 4.350 -0.003 0.000 0.269 312 E C -1.855 174.876 176.600 0.219 0.000 0.877 312 E CA -0.661 55.831 56.400 0.155 0.000 0.755 312 E CB 1.645 31.402 29.700 0.095 0.000 1.192 312 E HN 0.987 nan 8.360 nan 0.000 0.422 313 H N 3.708 122.901 119.070 0.204 0.000 2.954 313 H HA 0.157 4.711 4.556 -0.005 0.000 0.361 313 H C -0.963 174.517 175.328 0.253 0.000 1.122 313 H CA -0.340 55.849 56.048 0.234 0.000 1.217 313 H CB 1.338 31.306 29.762 0.343 0.000 1.776 313 H HN 0.706 nan 8.280 nan 0.000 0.533 314 D N 3.436 123.605 120.400 -0.384 0.000 2.701 314 D HA -0.197 4.441 4.640 -0.003 0.000 0.235 314 D C 0.563 176.817 176.300 -0.076 0.000 1.155 314 D CA 1.771 55.642 54.000 -0.216 0.000 0.649 314 D CB -0.698 40.019 40.800 -0.138 0.000 1.050 314 D HN 0.839 nan 8.370 nan 0.000 0.425 315 E N -2.445 117.732 120.200 -0.039 0.000 3.916 315 E HA -0.277 4.071 4.350 -0.003 0.000 0.331 315 E C -0.061 176.548 176.600 0.014 0.000 0.729 315 E CA 1.431 57.822 56.400 -0.015 0.000 1.222 315 E CB -0.395 29.281 29.700 -0.040 0.000 1.633 315 E HN 0.577 nan 8.360 nan 0.000 0.437 316 R N -0.137 120.406 120.500 0.071 0.000 2.637 316 R HA 0.493 4.831 4.340 -0.003 0.000 0.291 316 R C -2.625 173.804 176.300 0.216 0.000 0.963 316 R CA -2.247 53.901 56.100 0.081 0.000 0.901 316 R CB 1.420 31.682 30.300 -0.064 0.000 1.160 316 R HN -0.161 nan 8.270 nan 0.000 0.457 317 P HA 0.080 nan 4.420 nan 0.000 0.265 317 P C -1.145 176.321 177.300 0.277 0.000 1.193 317 P CA 0.261 63.467 63.100 0.176 0.000 0.765 317 P CB 1.045 32.813 31.700 0.113 0.000 0.823 318 A N 2.988 125.942 122.820 0.224 0.000 2.568 318 A HA 0.830 5.148 4.320 -0.003 0.000 0.291 318 A C -1.142 176.497 177.584 0.091 0.000 1.159 318 A CA -0.732 51.424 52.037 0.197 0.000 0.679 318 A CB 1.574 20.692 19.000 0.196 0.000 1.285 318 A HN 0.602 nan 8.150 nan 0.000 0.428 319 R N 0.202 120.726 120.500 0.040 0.000 2.744 319 R HA 0.764 5.102 4.340 -0.003 0.000 0.279 319 R C -1.473 174.805 176.300 -0.037 0.000 0.977 319 R CA -0.767 55.339 56.100 0.010 0.000 0.906 319 R CB 1.127 31.440 30.300 0.021 0.000 1.197 319 R HN 0.539 nan 8.270 nan 0.000 0.463 320 L N 3.000 124.200 121.223 -0.038 0.000 2.416 320 L HA 0.277 4.615 4.340 -0.003 0.000 0.272 320 L C 0.175 177.026 176.870 -0.032 0.000 1.161 320 L CA -0.456 54.351 54.840 -0.056 0.000 0.845 320 L CB 0.745 42.779 42.059 -0.041 0.000 1.119 320 L HN 0.559 nan 8.230 nan 0.000 0.464 321 I N 4.737 125.294 120.570 -0.022 0.000 2.281 321 I HA 0.030 4.198 4.170 -0.003 0.000 0.293 321 I C 1.141 177.263 176.117 0.008 0.000 1.085 321 I CA -0.150 61.148 61.300 -0.003 0.000 1.257 321 I CB 0.784 38.789 38.000 0.009 0.000 1.430 321 I HN 0.627 nan 8.210 nan 0.000 0.489 322 L N 5.252 126.475 121.223 -0.001 0.000 2.275 322 L HA -0.135 4.203 4.340 -0.003 0.000 0.215 322 L C 1.503 178.375 176.870 0.003 0.000 1.119 322 L CA 0.751 55.592 54.840 0.002 0.000 0.790 322 L CB -0.502 41.555 42.059 -0.002 0.000 0.919 322 L HN 0.773 nan 8.230 nan 0.000 0.443 323 N N -0.267 118.429 118.700 -0.006 0.000 2.321 323 N HA 0.041 4.779 4.740 -0.003 0.000 0.242 323 N C 0.065 175.561 175.510 -0.024 0.000 1.141 323 N CA -0.153 52.889 53.050 -0.014 0.000 0.864 323 N CB 0.271 38.744 38.487 -0.023 0.000 1.100 323 N HN 0.171 nan 8.380 nan 0.000 0.510 324 R N 0.972 121.469 120.500 -0.006 0.000 2.513 324 R HA 0.299 4.637 4.340 -0.003 0.000 0.301 324 R C -0.250 176.101 176.300 0.086 0.000 0.968 324 R CA -0.847 55.238 56.100 -0.025 0.000 0.872 324 R CB 1.993 32.215 30.300 -0.129 0.000 1.177 324 R HN 0.304 nan 8.270 nan 0.000 0.444 325 R N 3.817 124.365 120.500 0.080 0.000 2.594 325 R HA 0.296 4.634 4.340 -0.003 0.000 0.272 325 R C -2.313 174.121 176.300 0.223 0.000 1.074 325 R CA -1.333 54.836 56.100 0.116 0.000 1.105 325 R CB 0.159 30.502 30.300 0.072 0.000 1.008 325 R HN 0.241 nan 8.270 nan 0.000 0.472 326 P HA 0.044 nan 4.420 nan 0.000 0.268 326 P C -1.959 175.394 177.300 0.089 0.000 1.205 326 P CA -1.153 62.009 63.100 0.103 0.000 0.771 326 P CB 0.453 32.186 31.700 0.055 0.000 0.858 327 P HA 0.090 nan 4.420 nan 0.000 0.227 327 P C -0.107 177.118 177.300 -0.125 0.000 1.161 327 P CA 1.012 64.089 63.100 -0.039 0.000 0.788 327 P CB 0.492 32.077 31.700 -0.192 0.000 0.822 328 A N -0.860 121.870 122.820 -0.150 0.000 2.601 328 A HA 0.363 4.681 4.320 -0.003 0.000 0.291 328 A C -1.112 176.465 177.584 -0.012 0.000 1.075 328 A CA -0.713 51.224 52.037 -0.168 0.000 0.671 328 A CB 0.557 19.290 19.000 -0.445 0.000 1.277 328 A HN -0.044 nan 8.150 nan 0.000 0.417 329 E N 0.121 120.331 120.200 0.017 0.000 2.417 329 E HA 0.364 4.712 4.350 -0.003 0.000 0.261 329 E C 1.189 177.884 176.600 0.158 0.000 1.000 329 E CA 1.336 57.776 56.400 0.067 0.000 0.919 329 E CB 0.099 29.824 29.700 0.043 0.000 0.955 329 E HN 2.057 nan 8.360 nan 0.000 0.455 330 G N 3.306 112.174 108.800 0.113 0.000 2.179 330 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.260 330 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.260 330 G C -0.550 174.378 174.900 0.047 0.000 0.977 330 G CA 0.410 45.557 45.100 0.078 0.000 0.641 330 G HN 0.505 nan 8.290 nan 0.000 0.533 331 Y N 0.312 120.554 120.300 -0.097 0.000 2.567 331 Y HA 0.803 5.351 4.550 -0.004 0.000 0.333 331 Y C 0.568 176.356 175.900 -0.185 0.000 1.106 331 Y CA -0.296 57.708 58.100 -0.160 0.000 1.157 331 Y CB 2.115 40.451 38.460 -0.206 0.000 1.277 331 Y HN 0.668 nan 8.280 nan 0.000 0.490 332 A N 0.038 122.781 122.820 -0.128 0.000 2.588 332 A HA 0.680 4.998 4.320 -0.003 0.000 0.290 332 A C -2.355 175.003 177.584 -0.377 0.000 1.136 332 A CA -0.870 51.063 52.037 -0.173 0.000 0.681 332 A CB 0.623 19.564 19.000 -0.098 0.000 1.282 332 A HN 0.722 nan 8.150 nan 0.000 0.421 333 W N 0.609 121.793 121.300 -0.194 0.000 2.390 333 W HA 0.632 5.288 4.660 -0.006 0.000 0.312 333 W C -0.256 176.028 176.519 -0.392 0.000 1.123 333 W CA -0.045 57.126 57.345 -0.289 0.000 1.202 333 W CB 1.193 30.545 29.460 -0.180 0.000 1.251 333 W HN 0.501 nan 8.180 nan 0.000 0.511 334 L N 2.646 123.569 121.223 -0.500 0.000 2.303 334 L HA 0.633 4.971 4.340 -0.003 0.000 0.266 334 L C -0.324 176.311 176.870 -0.391 0.000 1.011 334 L CA -1.529 52.995 54.840 -0.526 0.000 0.818 334 L CB 1.854 43.392 42.059 -0.869 0.000 1.326 334 L HN 0.237 nan 8.230 nan 0.000 0.435 335 K N 0.881 121.188 120.400 -0.154 0.000 2.450 335 K HA 0.403 4.721 4.320 -0.003 0.000 0.257 335 K C -1.476 175.196 176.600 0.119 0.000 0.953 335 K CA -0.491 55.813 56.287 0.028 0.000 0.844 335 K CB 1.068 33.597 32.500 0.048 0.000 1.103 335 K HN 0.371 nan 8.250 nan 0.000 0.429 336 Y N 2.694 123.178 120.300 0.306 0.000 2.359 336 Y HA -0.018 4.532 4.550 0.000 0.000 0.330 336 Y C 1.419 177.396 175.900 0.129 0.000 1.143 336 Y CA -0.307 57.930 58.100 0.228 0.000 1.318 336 Y CB 1.075 39.640 38.460 0.175 0.000 1.234 336 Y HN 0.670 nan 8.280 nan 0.000 0.522 337 E N 1.571 121.940 120.200 0.282 0.000 2.208 337 E HA -0.158 4.190 4.350 -0.003 0.000 0.193 337 E C 1.302 177.976 176.600 0.123 0.000 0.988 337 E CA 1.119 57.616 56.400 0.162 0.000 0.828 337 E CB -0.091 29.681 29.700 0.120 0.000 0.763 337 E HN 0.826 nan 8.360 nan 0.000 0.478 338 D N 1.084 121.552 120.400 0.113 0.000 2.224 338 D HA -0.148 4.490 4.640 -0.003 0.000 0.205 338 D C 1.051 177.380 176.300 0.049 0.000 0.965 338 D CA 1.300 55.330 54.000 0.051 0.000 0.852 338 D CB -0.137 40.660 40.800 -0.004 0.000 0.947 338 D HN 0.238 nan 8.370 nan 0.000 0.494 339 D N -2.506 117.947 120.400 0.088 0.000 2.525 339 D HA 0.159 4.797 4.640 -0.003 0.000 0.231 339 D C 1.649 178.015 176.300 0.110 0.000 1.216 339 D CA 0.394 54.442 54.000 0.080 0.000 0.813 339 D CB -0.203 40.629 40.800 0.054 0.000 1.108 339 D HN 0.226 nan 8.370 nan 0.000 0.524 340 G N 0.474 109.362 108.800 0.147 0.000 2.168 340 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.263 340 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.263 340 G C 0.064 175.058 174.900 0.157 0.000 0.977 340 G CA 0.264 45.444 45.100 0.133 0.000 0.659 340 G HN 0.378 nan 8.290 nan 0.000 0.533 341 Q N 0.730 120.662 119.800 0.221 0.000 2.327 341 Q HA 0.438 4.776 4.340 -0.003 0.000 0.254 341 Q C 0.465 176.650 176.000 0.309 0.000 0.952 341 Q CA 0.225 56.172 55.803 0.240 0.000 0.884 341 Q CB 0.824 29.714 28.738 0.253 0.000 1.224 341 Q HN 0.694 nan 8.270 nan 0.000 0.422 342 E N 2.472 122.832 120.200 0.268 0.000 2.166 342 E HA 0.564 4.912 4.350 -0.003 0.000 0.275 342 E C -0.681 176.217 176.600 0.498 0.000 0.941 342 E CA -0.453 56.117 56.400 0.284 0.000 0.784 342 E CB 1.097 30.869 29.700 0.121 0.000 1.115 342 E HN 0.439 nan 8.360 nan 0.000 0.399 343 F N -1.075 119.013 119.950 0.230 0.000 2.645 343 F HA 0.436 4.963 4.527 0.001 0.000 0.310 343 F C -0.619 175.082 175.800 -0.165 0.000 1.102 343 F CA -1.378 56.708 58.000 0.144 0.000 0.952 343 F CB 0.998 39.997 39.000 -0.001 0.000 1.326 343 F HN 0.234 nan 8.300 nan 0.000 0.456 344 E N 1.633 121.514 120.200 -0.530 0.000 2.301 344 E HA 0.682 5.030 4.350 -0.003 0.000 0.275 344 E C -1.031 175.313 176.600 -0.426 0.000 1.030 344 E CA -1.028 54.861 56.400 -0.853 0.000 0.852 344 E CB 1.715 30.851 29.700 -0.940 0.000 1.060 344 E HN 0.922 nan 8.360 nan 0.000 0.401 345 A N 2.754 125.293 122.820 -0.468 0.000 2.449 345 A HA 0.298 4.616 4.320 -0.003 0.000 0.302 345 A C -0.863 176.432 177.584 -0.481 0.000 1.048 345 A CA -0.983 50.818 52.037 -0.393 0.000 0.708 345 A CB 1.551 20.161 19.000 -0.651 0.000 1.274 345 A HN 0.621 nan 8.150 nan 0.000 0.410 346 N N 2.074 120.351 118.700 -0.706 0.000 2.431 346 N HA 0.116 4.854 4.740 -0.003 0.000 0.265 346 N C 0.829 176.045 175.510 -0.489 0.000 1.184 346 N CA -0.140 52.219 53.050 -1.152 0.000 0.943 346 N CB 0.394 38.354 38.487 -0.877 0.000 1.080 346 N HN 0.624 nan 8.380 nan 0.000 0.477 347 L N 2.970 123.955 121.223 -0.397 0.000 2.187 347 L HA -0.167 4.171 4.340 -0.003 0.000 0.213 347 L C 2.151 178.945 176.870 -0.127 0.000 1.100 347 L CA 1.082 55.805 54.840 -0.195 0.000 0.765 347 L CB -0.392 41.583 42.059 -0.141 0.000 0.904 347 L HN 0.615 nan 8.230 nan 0.000 0.437 348 A N -0.554 122.177 122.820 -0.147 0.000 2.076 348 A HA -0.197 4.121 4.320 -0.003 0.000 0.220 348 A C 1.491 179.043 177.584 -0.053 0.000 1.160 348 A CA 1.703 53.688 52.037 -0.085 0.000 0.653 348 A CB -0.287 18.663 19.000 -0.083 0.000 0.801 348 A HN 0.353 nan 8.150 nan 0.000 0.455 349 D N -0.895 119.480 120.400 -0.043 0.000 2.368 349 D HA 0.256 4.894 4.640 -0.003 0.000 0.218 349 D C -0.485 175.872 176.300 0.095 0.000 1.112 349 D CA 0.230 54.242 54.000 0.020 0.000 0.834 349 D CB 0.670 41.503 40.800 0.055 0.000 0.953 349 D HN 0.123 nan 8.370 nan 0.000 0.505 350 V N 1.114 121.064 119.914 0.060 0.000 2.448 350 V HA 0.231 4.349 4.120 -0.003 0.000 0.295 350 V C 0.163 176.280 176.094 0.039 0.000 1.025 350 V CA -0.996 61.355 62.300 0.086 0.000 0.859 350 V CB 2.503 34.343 31.823 0.029 0.000 0.988 350 V HN -0.163 nan 8.190 nan 0.000 0.431 351 K N 4.497 124.926 120.400 0.049 0.000 2.156 351 K HA 0.621 4.939 4.320 -0.003 0.000 0.271 351 K C -0.847 175.770 176.600 0.029 0.000 0.995 351 K CA -0.630 55.675 56.287 0.029 0.000 0.890 351 K CB 1.151 33.668 32.500 0.028 0.000 1.073 351 K HN 0.593 nan 8.250 nan 0.000 0.454 352 L N 4.615 125.848 121.223 0.016 0.000 2.367 352 L HA 0.097 4.435 4.340 -0.003 0.000 0.275 352 L C 0.650 177.531 176.870 0.018 0.000 1.129 352 L CA -0.321 54.527 54.840 0.014 0.000 0.839 352 L CB 1.317 43.380 42.059 0.007 0.000 1.133 352 L HN 0.633 nan 8.230 nan 0.000 0.453 353 V N 2.146 122.073 119.914 0.022 0.000 2.911 353 V HA 0.480 4.598 4.120 -0.003 0.000 0.237 353 V C 0.427 176.532 176.094 0.019 0.000 1.156 353 V CA 0.768 63.082 62.300 0.023 0.000 1.180 353 V CB 0.703 32.546 31.823 0.033 0.000 0.932 353 V HN 0.833 nan 8.190 nan 0.000 0.483 354 A N -0.128 122.703 122.820 0.018 0.000 2.586 354 A HA 0.734 5.052 4.320 -0.003 0.000 0.291 354 A C -2.359 175.233 177.584 0.013 0.000 1.062 354 A CA -0.335 51.711 52.037 0.015 0.000 0.666 354 A CB 1.598 20.607 19.000 0.016 0.000 1.281 354 A HN 0.219 nan 8.150 nan 0.000 0.421 355 L N 2.059 123.288 121.223 0.010 0.000 2.372 355 L HA 0.851 5.189 4.340 -0.003 0.000 0.274 355 L C -0.698 176.177 176.870 0.009 0.000 0.988 355 L CA -0.312 54.533 54.840 0.008 0.000 0.833 355 L CB 1.019 43.082 42.059 0.006 0.000 1.236 355 L HN 0.825 nan 8.230 nan 0.000 0.410 356 I N 0.150 120.725 120.570 0.009 0.000 3.145 356 I HA 0.612 4.780 4.170 -0.003 0.000 0.313 356 I C -0.468 175.654 176.117 0.008 0.000 1.122 356 I CA -0.966 60.339 61.300 0.009 0.000 0.987 356 I CB 1.938 39.945 38.000 0.011 0.000 1.236 356 I HN 0.643 nan 8.210 nan 0.000 0.453 357 E N 1.561 121.765 120.200 0.007 0.000 2.392 357 E HA 0.357 4.705 4.350 -0.003 0.000 0.264 357 E C 0.321 176.925 176.600 0.007 0.000 1.024 357 E CA -0.076 56.328 56.400 0.006 0.000 0.903 357 E CB 1.036 30.739 29.700 0.005 0.000 0.963 357 E HN 0.861 nan 8.360 nan 0.000 0.432 358 G N 0.000 108.804 108.800 0.006 0.000 5.446 358 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 358 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 358 G CA 0.000 45.104 45.100 0.006 0.000 0.502 358 G HN 0.000 nan 8.290 nan 0.000 0.925