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_D DATA FIRST_RESID 300 DATA SEQUENCE DPDKLKKAIV QVEHDERPAR LILNRRPPAE GYAWLKYEDD GQEFEANLAD DATA SEQUENCE VKLVALIEG 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 300 D HA 0.000 nan 4.640 nan 0.000 0.175 300 D C 0.000 176.301 176.300 0.001 0.000 2.045 300 D CA 0.000 54.001 54.000 0.001 0.000 0.868 300 D CB 0.000 40.800 40.800 0.001 0.000 0.688 301 P HA -0.001 nan 4.420 nan 0.000 0.217 301 P C 0.473 177.774 177.300 0.002 0.000 1.148 301 P CA 1.422 64.523 63.100 0.002 0.000 0.828 301 P CB 0.013 31.714 31.700 0.002 0.000 0.783 302 D N -1.605 118.796 120.400 0.002 0.000 2.360 302 D HA -0.016 4.624 4.640 0.001 0.000 0.210 302 D C 0.328 176.629 176.300 0.002 0.000 1.047 302 D CA 0.338 54.339 54.000 0.002 0.000 0.854 302 D CB 0.016 40.817 40.800 0.002 0.000 0.936 302 D HN -0.061 nan 8.370 nan 0.000 0.514 303 K N 0.515 120.916 120.400 0.001 0.000 2.234 303 K HA 0.406 4.727 4.320 0.001 0.000 0.282 303 K C -0.412 176.189 176.600 0.002 0.000 1.039 303 K CA -0.382 55.905 56.287 0.001 0.000 0.928 303 K CB 0.171 32.672 32.500 0.001 0.000 1.039 303 K HN 0.110 nan 8.250 nan 0.000 0.470 304 L N 4.480 125.704 121.223 0.002 0.000 2.296 304 L HA 0.370 4.710 4.340 0.001 0.000 0.286 304 L C 1.355 178.226 176.870 0.001 0.000 1.023 304 L CA -0.698 54.143 54.840 0.002 0.000 0.812 304 L CB 1.933 43.994 42.059 0.002 0.000 1.223 304 L HN 0.624 nan 8.230 nan 0.000 0.421 305 K N 0.992 121.393 120.400 0.001 0.000 2.116 305 K HA 0.008 4.329 4.320 0.001 0.000 0.203 305 K C 0.355 176.955 176.600 0.001 0.000 1.052 305 K CA 0.830 57.118 56.287 0.001 0.000 0.952 305 K CB -0.182 32.318 32.500 0.001 0.000 0.729 305 K HN 0.581 nan 8.250 nan 0.000 0.446 306 K N -0.368 120.033 120.400 0.001 0.000 2.477 306 K HA 0.701 5.022 4.320 0.001 0.000 0.255 306 K C -1.566 175.036 176.600 0.002 0.000 0.952 306 K CA -0.652 55.636 56.287 0.001 0.000 0.826 306 K CB 1.983 34.483 32.500 0.001 0.000 1.331 306 K HN 0.028 nan 8.250 nan 0.000 0.437 307 A N 3.229 126.050 122.820 0.002 0.000 2.454 307 A HA 0.810 5.130 4.320 0.001 0.000 0.302 307 A C -1.148 176.438 177.584 0.004 0.000 1.079 307 A CA -0.909 51.130 52.037 0.003 0.000 0.731 307 A CB 0.825 19.826 19.000 0.003 0.000 1.299 307 A HN 0.638 nan 8.150 nan 0.000 0.413 308 I N 1.588 122.162 120.570 0.006 0.000 2.362 308 I HA 0.316 4.486 4.170 0.001 0.000 0.289 308 I C -0.698 175.423 176.117 0.008 0.000 0.994 308 I CA -0.775 60.530 61.300 0.008 0.000 1.158 308 I CB 1.912 39.920 38.000 0.012 0.000 1.315 308 I HN 0.280 nan 8.210 nan 0.000 0.451 309 V N 6.839 126.757 119.914 0.005 0.000 2.322 309 V HA 0.170 4.290 4.120 0.001 0.000 0.258 309 V C 0.233 176.332 176.094 0.010 0.000 1.074 309 V CA -0.542 61.761 62.300 0.005 0.000 0.909 309 V CB 0.254 32.075 31.823 -0.002 0.000 1.090 309 V HN 0.704 nan 8.190 nan 0.000 0.486 310 Q N 3.402 123.213 119.800 0.018 0.000 2.304 310 Q HA 0.556 4.897 4.340 0.001 0.000 0.260 310 Q C -0.169 175.851 176.000 0.033 0.000 0.965 310 Q CA -0.189 55.632 55.803 0.030 0.000 0.898 310 Q CB 1.990 30.747 28.738 0.032 0.000 1.196 310 Q HN 0.763 nan 8.270 nan 0.000 0.402 311 V N -0.711 119.232 119.914 0.048 0.000 3.156 311 V HA 0.707 4.827 4.120 0.001 0.000 0.310 311 V C -1.218 174.935 176.094 0.099 0.000 1.234 311 V CA -1.060 61.276 62.300 0.059 0.000 1.065 311 V CB 2.344 34.193 31.823 0.045 0.000 1.088 311 V HN 0.741 nan 8.190 nan 0.000 0.451 312 E N 0.429 120.697 120.200 0.113 0.000 2.248 312 E HA 0.578 4.928 4.350 0.001 0.000 0.267 312 E C -1.419 175.310 176.600 0.215 0.000 0.877 312 E CA -0.528 55.963 56.400 0.151 0.000 0.759 312 E CB 1.394 31.150 29.700 0.093 0.000 1.182 312 E HN 0.963 nan 8.360 nan 0.000 0.418 313 H N 3.704 122.886 119.070 0.186 0.000 2.877 313 H HA 0.214 4.770 4.556 0.000 0.000 0.347 313 H C -1.022 174.444 175.328 0.229 0.000 1.042 313 H CA -0.235 55.941 56.048 0.213 0.000 1.276 313 H CB 1.250 31.194 29.762 0.303 0.000 1.681 313 H HN 0.786 nan 8.280 nan 0.000 0.521 314 D N 3.393 123.616 120.400 -0.294 0.000 2.689 314 D HA -0.214 4.426 4.640 0.001 0.000 0.237 314 D C -0.117 176.151 176.300 -0.054 0.000 1.148 314 D CA 1.778 55.665 54.000 -0.188 0.000 0.656 314 D CB -0.824 39.849 40.800 -0.211 0.000 1.050 314 D HN 0.729 nan 8.370 nan 0.000 0.426 315 E N -2.066 118.121 120.200 -0.022 0.000 2.722 315 E HA -0.305 4.045 4.350 0.001 0.000 0.265 315 E C 0.247 176.861 176.600 0.023 0.000 1.081 315 E CA 1.522 57.923 56.400 0.000 0.000 0.781 315 E CB -1.573 28.113 29.700 -0.024 0.000 1.372 315 E HN 0.768 nan 8.360 nan 0.000 0.423 316 R N -0.570 119.982 120.500 0.086 0.000 2.599 316 R HA 0.503 4.843 4.340 0.001 0.000 0.295 316 R C -2.861 173.571 176.300 0.219 0.000 0.963 316 R CA -2.592 53.574 56.100 0.110 0.000 0.883 316 R CB 1.873 32.182 30.300 0.016 0.000 1.171 316 R HN -0.008 nan 8.270 nan 0.000 0.450 317 P HA 0.134 nan 4.420 nan 0.000 0.268 317 P C -1.157 176.298 177.300 0.259 0.000 1.204 317 P CA 0.127 63.333 63.100 0.176 0.000 0.768 317 P CB 1.176 32.945 31.700 0.115 0.000 0.842 318 A N 3.100 126.045 122.820 0.207 0.000 2.568 318 A HA 0.862 5.183 4.320 0.001 0.000 0.291 318 A C -1.110 176.527 177.584 0.089 0.000 1.159 318 A CA -0.713 51.432 52.037 0.179 0.000 0.679 318 A CB 1.644 20.755 19.000 0.185 0.000 1.285 318 A HN 0.607 nan 8.150 nan 0.000 0.428 319 R N -0.001 120.523 120.500 0.040 0.000 2.808 319 R HA 0.766 5.106 4.340 0.001 0.000 0.272 319 R C -1.588 174.686 176.300 -0.043 0.000 0.995 319 R CA -0.809 55.296 56.100 0.008 0.000 0.917 319 R CB 1.045 31.356 30.300 0.018 0.000 1.217 319 R HN 0.528 nan 8.270 nan 0.000 0.471 320 L N 2.392 123.591 121.223 -0.040 0.000 2.397 320 L HA 0.340 4.680 4.340 0.001 0.000 0.271 320 L C 0.152 177.001 176.870 -0.035 0.000 1.148 320 L CA -0.610 54.195 54.840 -0.058 0.000 0.825 320 L CB 0.842 42.878 42.059 -0.040 0.000 1.117 320 L HN 0.506 nan 8.230 nan 0.000 0.456 321 I N 4.496 125.051 120.570 -0.026 0.000 2.281 321 I HA 0.045 4.215 4.170 0.001 0.000 0.293 321 I C 1.060 177.188 176.117 0.019 0.000 1.085 321 I CA -0.156 61.144 61.300 0.001 0.000 1.257 321 I CB 0.872 38.879 38.000 0.010 0.000 1.430 321 I HN 0.635 nan 8.210 nan 0.000 0.489 322 L N 5.334 126.560 121.223 0.006 0.000 2.291 322 L HA -0.119 4.221 4.340 0.001 0.000 0.214 322 L C 1.743 178.622 176.870 0.014 0.000 1.120 322 L CA 0.667 55.512 54.840 0.010 0.000 0.799 322 L CB -0.486 41.575 42.059 0.002 0.000 0.925 322 L HN 0.763 nan 8.230 nan 0.000 0.446 323 N N -0.115 118.588 118.700 0.006 0.000 2.268 323 N HA -0.023 4.717 4.740 0.001 0.000 0.204 323 N C 0.349 175.858 175.510 -0.002 0.000 1.124 323 N CA -0.065 52.985 53.050 -0.001 0.000 0.838 323 N CB 0.149 38.626 38.487 -0.016 0.000 0.994 323 N HN 0.151 nan 8.380 nan 0.000 0.489 324 R N 0.768 121.286 120.500 0.029 0.000 2.393 324 R HA 0.286 4.626 4.340 0.001 0.000 0.315 324 R C -0.500 175.913 176.300 0.189 0.000 0.952 324 R CA -0.776 55.345 56.100 0.036 0.000 0.842 324 R CB 1.450 31.690 30.300 -0.100 0.000 1.163 324 R HN 0.121 nan 8.270 nan 0.000 0.450 325 R N 5.190 125.781 120.500 0.151 0.000 2.449 325 R HA 0.138 4.478 4.340 0.001 0.000 0.296 325 R C -2.134 174.339 176.300 0.288 0.000 1.047 325 R CA -1.072 55.126 56.100 0.163 0.000 1.018 325 R CB 0.467 30.827 30.300 0.099 0.000 0.962 325 R HN 0.339 nan 8.270 nan 0.000 0.428 326 P HA 0.110 nan 4.420 nan 0.000 0.271 326 P C -2.211 175.118 177.300 0.048 0.000 1.218 326 P CA -1.140 61.983 63.100 0.039 0.000 0.780 326 P CB 0.682 32.357 31.700 -0.041 0.000 0.901 327 P HA 0.207 nan 4.420 nan 0.000 0.251 327 P C -0.388 176.867 177.300 -0.074 0.000 1.223 327 P CA 0.596 63.690 63.100 -0.009 0.000 0.796 327 P CB 0.491 32.184 31.700 -0.012 0.000 1.068 328 A N -0.027 122.730 122.820 -0.105 0.000 2.572 328 A HA 0.530 4.850 4.320 0.001 0.000 0.295 328 A C -1.065 176.537 177.584 0.029 0.000 1.072 328 A CA -0.605 51.377 52.037 -0.091 0.000 0.691 328 A CB 1.233 20.067 19.000 -0.277 0.000 1.291 328 A HN -0.040 nan 8.150 nan 0.000 0.404 329 E N 0.616 120.846 120.200 0.049 0.000 2.376 329 E HA 0.442 4.792 4.350 0.001 0.000 0.266 329 E C 1.003 177.681 176.600 0.129 0.000 1.009 329 E CA 1.098 57.537 56.400 0.065 0.000 0.902 329 E CB 0.453 30.174 29.700 0.035 0.000 0.972 329 E HN 2.259 nan 8.360 nan 0.000 0.439 330 G N 2.392 111.229 108.800 0.063 0.000 2.176 330 G HA2 -0.279 3.681 3.960 0.001 0.000 0.253 330 G HA3 -0.279 3.681 3.960 0.001 0.000 0.253 330 G C -0.389 174.436 174.900 -0.125 0.000 0.979 330 G CA 0.378 45.471 45.100 -0.013 0.000 0.641 330 G HN 0.461 nan 8.290 nan 0.000 0.530 331 Y N 0.443 120.661 120.300 -0.136 0.000 2.602 331 Y HA 0.796 5.346 4.550 0.001 0.000 0.330 331 Y C 0.574 176.312 175.900 -0.269 0.000 1.114 331 Y CA -0.098 57.873 58.100 -0.215 0.000 1.182 331 Y CB 2.131 40.428 38.460 -0.271 0.000 1.305 331 Y HN 0.710 nan 8.280 nan 0.000 0.502 332 A N -0.001 122.673 122.820 -0.243 0.000 2.599 332 A HA 0.646 4.967 4.320 0.001 0.000 0.290 332 A C -2.387 174.901 177.584 -0.493 0.000 1.101 332 A CA -0.927 50.926 52.037 -0.307 0.000 0.674 332 A CB 0.548 19.442 19.000 -0.176 0.000 1.277 332 A HN 0.739 nan 8.150 nan 0.000 0.419 333 W N 0.462 121.651 121.300 -0.185 0.000 2.338 333 W HA 0.613 5.273 4.660 0.000 0.000 0.307 333 W C -0.488 175.794 176.519 -0.395 0.000 1.167 333 W CA -0.181 56.992 57.345 -0.287 0.000 1.208 333 W CB 1.192 30.544 29.460 -0.181 0.000 1.228 333 W HN 0.468 nan 8.180 nan 0.000 0.499 334 L N 2.667 123.588 121.223 -0.504 0.000 2.286 334 L HA 0.565 4.905 4.340 0.001 0.000 0.265 334 L C -0.390 176.208 176.870 -0.453 0.000 1.012 334 L CA -1.456 53.028 54.840 -0.594 0.000 0.818 334 L CB 1.723 43.175 42.059 -1.011 0.000 1.337 334 L HN 0.292 nan 8.230 nan 0.000 0.438 335 K N 0.355 120.658 120.400 -0.162 0.000 2.471 335 K HA 0.423 4.743 4.320 0.001 0.000 0.252 335 K C -1.590 175.110 176.600 0.167 0.000 0.938 335 K CA -0.543 55.779 56.287 0.058 0.000 0.796 335 K CB 1.005 33.535 32.500 0.050 0.000 1.161 335 K HN 0.410 nan 8.250 nan 0.000 0.425 336 Y N 2.825 123.326 120.300 0.336 0.000 2.442 336 Y HA -0.040 4.510 4.550 0.001 0.000 0.330 336 Y C 1.509 177.481 175.900 0.121 0.000 1.129 336 Y CA -0.360 57.867 58.100 0.212 0.000 1.365 336 Y CB 0.950 39.478 38.460 0.114 0.000 1.233 336 Y HN 0.682 nan 8.280 nan 0.000 0.529 337 E N 1.822 122.176 120.200 0.257 0.000 2.077 337 E HA -0.208 4.142 4.350 0.001 0.000 0.193 337 E C 1.611 178.281 176.600 0.117 0.000 0.989 337 E CA 1.553 58.044 56.400 0.150 0.000 0.800 337 E CB -0.231 29.540 29.700 0.118 0.000 0.746 337 E HN 0.858 nan 8.360 nan 0.000 0.452 338 D N 1.044 121.511 120.400 0.111 0.000 2.117 338 D HA -0.171 4.469 4.640 0.001 0.000 0.198 338 D C 1.127 177.462 176.300 0.058 0.000 0.982 338 D CA 1.710 55.745 54.000 0.058 0.000 0.828 338 D CB -0.420 40.389 40.800 0.015 0.000 0.967 338 D HN 0.282 nan 8.370 nan 0.000 0.464 339 D N -2.580 117.872 120.400 0.087 0.000 2.441 339 D HA 0.243 4.884 4.640 0.001 0.000 0.210 339 D C 1.684 178.045 176.300 0.101 0.000 1.102 339 D CA 0.457 54.504 54.000 0.078 0.000 0.840 339 D CB 0.157 40.994 40.800 0.061 0.000 0.990 339 D HN 0.334 nan 8.370 nan 0.000 0.505 340 G N 0.886 109.766 108.800 0.133 0.000 2.162 340 G HA2 -0.364 3.597 3.960 0.001 0.000 0.260 340 G HA3 -0.364 3.597 3.960 0.001 0.000 0.260 340 G C 0.119 175.101 174.900 0.137 0.000 0.976 340 G CA 0.368 45.537 45.100 0.116 0.000 0.655 340 G HN 0.746 nan 8.290 nan 0.000 0.533 341 Q N 0.766 120.683 119.800 0.195 0.000 2.296 341 Q HA 0.515 4.855 4.340 0.001 0.000 0.263 341 Q C -0.005 176.176 176.000 0.302 0.000 1.026 341 Q CA -0.200 55.737 55.803 0.224 0.000 0.912 341 Q CB 0.676 29.557 28.738 0.240 0.000 1.198 341 Q HN 0.563 nan 8.270 nan 0.000 0.407 342 E N 3.592 123.922 120.200 0.217 0.000 2.366 342 E HA 0.409 4.759 4.350 0.001 0.000 0.266 342 E C -0.647 176.172 176.600 0.364 0.000 1.051 342 E CA -0.334 56.188 56.400 0.202 0.000 0.884 342 E CB 0.579 30.312 29.700 0.055 0.000 1.006 342 E HN 0.633 nan 8.360 nan 0.000 0.417 343 F N -1.608 118.438 119.950 0.161 0.000 2.703 343 F HA 0.364 4.891 4.527 0.001 0.000 0.308 343 F C -0.929 174.952 175.800 0.135 0.000 1.126 343 F CA -1.254 56.846 58.000 0.167 0.000 0.959 343 F CB 1.160 40.174 39.000 0.023 0.000 1.297 343 F HN 0.262 nan 8.300 nan 0.000 0.441 344 E N 1.857 122.079 120.200 0.036 0.000 2.259 344 E HA 0.676 5.027 4.350 0.001 0.000 0.281 344 E C -1.099 175.392 176.600 -0.182 0.000 1.027 344 E CA -0.687 55.458 56.400 -0.425 0.000 0.838 344 E CB 1.460 30.824 29.700 -0.559 0.000 1.066 344 E HN 0.933 nan 8.360 nan 0.000 0.401 345 A N 4.290 126.919 122.820 -0.320 0.000 2.401 345 A HA 0.332 4.652 4.320 0.001 0.000 0.310 345 A C -0.711 176.702 177.584 -0.286 0.000 1.075 345 A CA -0.894 51.017 52.037 -0.211 0.000 0.746 345 A CB 1.396 20.133 19.000 -0.438 0.000 1.277 345 A HN 0.669 nan 8.150 nan 0.000 0.425 346 N N 1.878 120.350 118.700 -0.380 0.000 2.411 346 N HA 0.158 4.899 4.740 0.001 0.000 0.259 346 N C 0.765 176.047 175.510 -0.381 0.000 1.103 346 N CA -0.239 52.302 53.050 -0.847 0.000 0.954 346 N CB 0.376 38.468 38.487 -0.659 0.000 1.085 346 N HN 0.601 nan 8.380 nan 0.000 0.485 347 L N 2.792 123.792 121.223 -0.372 0.000 2.261 347 L HA -0.178 4.163 4.340 0.001 0.000 0.216 347 L C 2.123 178.921 176.870 -0.120 0.000 1.114 347 L CA 1.126 55.854 54.840 -0.186 0.000 0.777 347 L CB -0.388 41.575 42.059 -0.160 0.000 0.910 347 L HN 0.603 nan 8.230 nan 0.000 0.440 348 A N -0.557 122.174 122.820 -0.148 0.000 2.070 348 A HA -0.182 4.138 4.320 0.001 0.000 0.220 348 A C 1.552 179.108 177.584 -0.046 0.000 1.159 348 A CA 1.621 53.606 52.037 -0.087 0.000 0.656 348 A CB -0.257 18.688 19.000 -0.091 0.000 0.800 348 A HN 0.359 nan 8.150 nan 0.000 0.453 349 D N -0.812 119.572 120.400 -0.026 0.000 2.368 349 D HA 0.238 4.878 4.640 0.001 0.000 0.218 349 D C -0.327 176.030 176.300 0.095 0.000 1.112 349 D CA 0.237 54.251 54.000 0.024 0.000 0.834 349 D CB 0.630 41.465 40.800 0.057 0.000 0.953 349 D HN 0.149 nan 8.370 nan 0.000 0.505 350 V N 1.037 120.996 119.914 0.074 0.000 2.513 350 V HA 0.259 4.380 4.120 0.001 0.000 0.299 350 V C 0.168 176.288 176.094 0.043 0.000 1.035 350 V CA -0.932 61.427 62.300 0.098 0.000 0.889 350 V CB 2.750 34.606 31.823 0.055 0.000 0.988 350 V HN -0.163 nan 8.190 nan 0.000 0.440 351 K N 4.484 124.915 120.400 0.052 0.000 2.244 351 K HA 0.588 4.908 4.320 0.001 0.000 0.260 351 K C -0.952 175.666 176.600 0.030 0.000 0.951 351 K CA -0.709 55.596 56.287 0.030 0.000 0.826 351 K CB 1.371 33.888 32.500 0.028 0.000 1.108 351 K HN 0.598 nan 8.250 nan 0.000 0.433 352 L N 4.468 125.702 121.223 0.017 0.000 2.455 352 L HA 0.033 4.373 4.340 0.001 0.000 0.272 352 L C 0.877 177.758 176.870 0.019 0.000 1.174 352 L CA -0.254 54.595 54.840 0.015 0.000 0.869 352 L CB 1.136 43.199 42.059 0.006 0.000 1.130 352 L HN 0.600 nan 8.230 nan 0.000 0.474 353 V N 2.290 122.218 119.914 0.023 0.000 2.840 353 V HA 0.461 4.581 4.120 0.001 0.000 0.234 353 V C 0.469 176.574 176.094 0.018 0.000 1.159 353 V CA 0.860 63.174 62.300 0.024 0.000 1.194 353 V CB 0.695 32.537 31.823 0.033 0.000 0.971 353 V HN 0.852 nan 8.190 nan 0.000 0.494 354 A N -0.528 122.303 122.820 0.018 0.000 2.586 354 A HA 0.770 5.090 4.320 0.001 0.000 0.290 354 A C -2.111 175.481 177.584 0.013 0.000 1.086 354 A CA -0.308 51.737 52.037 0.015 0.000 0.665 354 A CB 1.600 20.610 19.000 0.016 0.000 1.279 354 A HN 0.204 nan 8.150 nan 0.000 0.423 355 L N 1.734 122.963 121.223 0.010 0.000 2.406 355 L HA 0.830 5.170 4.340 0.001 0.000 0.272 355 L C -1.050 175.826 176.870 0.009 0.000 0.980 355 L CA -0.675 54.170 54.840 0.008 0.000 0.831 355 L CB 1.146 43.209 42.059 0.006 0.000 1.253 355 L HN 0.831 nan 8.230 nan 0.000 0.406 356 I N 0.149 120.725 120.570 0.009 0.000 3.042 356 I HA 0.547 4.717 4.170 0.001 0.000 0.310 356 I C -0.579 175.543 176.117 0.008 0.000 1.117 356 I CA -0.928 60.377 61.300 0.009 0.000 1.003 356 I CB 2.002 40.009 38.000 0.011 0.000 1.228 356 I HN 0.608 nan 8.210 nan 0.000 0.443 357 E N 1.740 121.944 120.200 0.007 0.000 2.414 357 E HA 0.335 4.685 4.350 0.001 0.000 0.263 357 E C 0.310 176.914 176.600 0.007 0.000 1.000 357 E CA 0.034 56.438 56.400 0.006 0.000 0.914 357 E CB 0.939 30.642 29.700 0.005 0.000 0.948 357 E HN 0.862 nan 8.360 nan 0.000 0.444 358 G N 0.000 108.804 108.800 0.006 0.000 0.000 358 G HA2 0.000 3.960 3.960 0.001 0.000 0.000 358 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 358 G CA 0.000 45.104 45.100 0.006 0.000 0.000 358 G HN 0.000 nan 8.290 nan 0.000 0.000