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 2x3x_1_D DATA FIRST_RESID 385 DATA SEQUENCE VRVRALYDYD GQEQDELSFK AGDELTKLGE EDEQGWCRGR LDSGQLGLYP DATA SEQUENCE ANYVEA 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 385 V HA 0.000 nan 4.120 nan 0.000 0.244 385 V C 0.000 176.091 176.094 -0.005 0.000 1.182 385 V CA 0.000 62.302 62.300 0.003 0.000 1.235 385 V CB 0.000 31.832 31.823 0.014 0.000 1.184 386 R N 2.787 123.277 120.500 -0.016 0.000 2.939 386 R HA 0.948 5.288 4.340 -0.000 0.000 0.254 386 R C -1.484 174.788 176.300 -0.046 0.000 1.123 386 R CA -0.701 55.377 56.100 -0.037 0.000 1.020 386 R CB 2.177 32.453 30.300 -0.040 0.000 1.206 386 R HN 0.627 nan 8.270 nan 0.000 0.491 387 V N 0.609 120.474 119.914 -0.083 0.000 3.098 387 V HA 0.388 4.508 4.120 -0.000 0.000 0.294 387 V C -1.091 174.915 176.094 -0.147 0.000 1.351 387 V CA -0.782 61.457 62.300 -0.103 0.000 0.999 387 V CB 3.009 34.760 31.823 -0.121 0.000 1.104 387 V HN 0.596 nan 8.190 nan 0.000 0.438 388 R N 2.765 123.190 120.500 -0.124 0.000 2.621 388 R HA 0.812 5.152 4.340 -0.000 0.000 0.292 388 R C -0.380 175.842 176.300 -0.130 0.000 0.969 388 R CA -0.301 55.722 56.100 -0.129 0.000 0.887 388 R CB 1.962 32.211 30.300 -0.084 0.000 1.180 388 R HN 0.930 nan 8.270 nan 0.000 0.450 389 A N 4.978 127.710 122.820 -0.146 0.000 2.451 389 A HA 0.203 4.523 4.320 -0.000 0.000 0.266 389 A C 0.975 178.563 177.584 0.007 0.000 1.119 389 A CA -0.256 51.756 52.037 -0.043 0.000 0.786 389 A CB 0.220 19.257 19.000 0.060 0.000 1.061 389 A HN 0.872 nan 8.150 nan 0.000 0.503 390 L N 1.692 122.910 121.223 -0.009 0.000 2.209 390 L HA 0.087 4.427 4.340 -0.000 0.000 0.207 390 L C -0.148 176.354 176.870 -0.612 0.000 1.094 390 L CA 0.830 55.467 54.840 -0.338 0.000 0.790 390 L CB -0.313 41.502 42.059 -0.407 0.000 0.932 390 L HN 0.758 nan 8.230 nan 0.000 0.447 391 Y N -1.996 118.363 120.300 0.099 0.000 2.609 391 Y HA 0.340 4.890 4.550 -0.000 0.000 0.342 391 Y C -0.454 175.561 175.900 0.191 0.000 1.058 391 Y CA -1.805 56.323 58.100 0.047 0.000 1.055 391 Y CB 0.665 39.004 38.460 -0.202 0.000 1.292 391 Y HN -0.242 nan 8.280 nan 0.000 0.476 392 D N 0.787 121.352 120.400 0.275 0.000 2.414 392 D HA 0.126 4.766 4.640 -0.000 0.000 0.242 392 D C -1.387 175.023 176.300 0.182 0.000 1.129 392 D CA 0.832 54.931 54.000 0.164 0.000 0.885 392 D CB 0.306 41.169 40.800 0.105 0.000 1.198 392 D HN 0.421 nan 8.370 nan 0.000 0.437 393 Y N 1.457 121.581 120.300 -0.293 0.000 2.315 393 Y HA 0.241 4.791 4.550 -0.000 0.000 0.324 393 Y C -1.472 174.234 175.900 -0.323 0.000 1.062 393 Y CA -1.179 56.725 58.100 -0.327 0.000 1.159 393 Y CB 1.079 39.180 38.460 -0.597 0.000 1.145 393 Y HN 0.195 nan 8.280 nan 0.000 0.442 394 D N 4.151 124.180 120.400 -0.618 0.000 2.316 394 D HA 0.416 5.056 4.640 -0.000 0.000 0.245 394 D C 0.519 176.189 176.300 -1.049 0.000 1.171 394 D CA 0.495 54.133 54.000 -0.603 0.000 0.856 394 D CB 1.245 41.872 40.800 -0.288 0.000 1.090 394 D HN 0.817 nan 8.370 nan 0.000 0.476 395 G N 1.685 109.991 108.800 -0.824 0.000 2.690 395 G HA2 0.003 3.963 3.960 -0.000 0.000 0.239 395 G HA3 0.003 3.963 3.960 -0.000 0.000 0.239 395 G C 0.353 175.099 174.900 -0.256 0.000 1.233 395 G CA -0.152 44.636 45.100 -0.520 0.000 0.847 395 G HN 0.552 nan 8.290 nan 0.000 0.588 396 Q N -0.364 119.398 119.800 -0.063 0.000 2.189 396 Q HA 0.191 4.531 4.340 -0.000 0.000 0.223 396 Q C 0.283 176.272 176.000 -0.017 0.000 0.828 396 Q CA 0.219 56.008 55.803 -0.024 0.000 0.967 396 Q CB 1.051 29.813 28.738 0.040 0.000 1.139 396 Q HN 0.739 nan 8.270 nan 0.000 0.497 397 E N -0.415 119.775 120.200 -0.017 0.000 2.446 397 E HA 0.085 4.435 4.350 -0.000 0.000 0.267 397 E C 0.028 176.618 176.600 -0.017 0.000 0.955 397 E CA -0.406 55.977 56.400 -0.027 0.000 0.842 397 E CB 0.821 30.489 29.700 -0.053 0.000 1.504 397 E HN 0.053 nan 8.360 nan 0.000 0.438 398 Q N 0.308 120.097 119.800 -0.018 0.000 2.137 398 Q HA -0.057 4.283 4.340 -0.000 0.000 0.198 398 Q C 0.447 176.450 176.000 0.006 0.000 0.960 398 Q CA 1.323 57.122 55.803 -0.006 0.000 0.847 398 Q CB 0.058 28.791 28.738 -0.009 0.000 0.915 398 Q HN 0.370 nan 8.270 nan 0.000 0.448 399 D N 0.933 121.326 120.400 -0.012 0.000 2.363 399 D HA 0.038 4.678 4.640 -0.000 0.000 0.226 399 D C -0.339 175.976 176.300 0.025 0.000 1.020 399 D CA 0.392 54.389 54.000 -0.006 0.000 0.892 399 D CB 0.239 41.011 40.800 -0.047 0.000 0.900 399 D HN 0.380 nan 8.370 nan 0.000 0.531 400 E N 0.028 120.260 120.200 0.052 0.000 2.280 400 E HA 0.372 4.722 4.350 -0.000 0.000 0.264 400 E C -0.883 175.846 176.600 0.216 0.000 1.064 400 E CA -0.666 55.834 56.400 0.167 0.000 0.900 400 E CB 1.240 31.038 29.700 0.163 0.000 1.123 400 E HN -0.124 nan 8.360 nan 0.000 0.418 401 L N 1.116 122.562 121.223 0.372 0.000 2.325 401 L HA 0.464 4.804 4.340 -0.000 0.000 0.278 401 L C -0.924 176.132 176.870 0.309 0.000 1.023 401 L CA -0.010 55.044 54.840 0.358 0.000 0.811 401 L CB 1.949 44.297 42.059 0.481 0.000 1.249 401 L HN 0.373 nan 8.230 nan 0.000 0.431 402 S N 3.829 119.642 115.700 0.190 0.000 2.478 402 S HA 0.818 5.288 4.470 -0.000 0.000 0.312 402 S C -1.208 173.493 174.600 0.168 0.000 1.094 402 S CA -0.334 57.872 58.200 0.010 0.000 1.081 402 S CB 0.643 63.803 63.200 -0.067 0.000 1.007 402 S HN 0.391 nan 8.310 nan 0.000 0.475 403 F N 0.440 120.453 119.950 0.105 0.000 2.641 403 F HA 0.648 5.175 4.527 -0.000 0.000 0.308 403 F C -0.863 175.007 175.800 0.116 0.000 1.105 403 F CA -1.202 56.856 58.000 0.097 0.000 0.964 403 F CB 1.022 40.079 39.000 0.095 0.000 1.294 403 F HN 0.163 nan 8.300 nan 0.000 0.442 404 K N 1.776 122.328 120.400 0.254 0.000 2.098 404 K HA 0.745 5.065 4.320 -0.000 0.000 0.258 404 K C -0.178 176.579 176.600 0.262 0.000 0.973 404 K CA -0.881 55.516 56.287 0.183 0.000 0.898 404 K CB 1.928 34.489 32.500 0.103 0.000 1.057 404 K HN 0.949 nan 8.250 nan 0.000 0.447 405 A N 0.642 123.581 122.820 0.199 0.000 2.540 405 A HA 0.350 4.670 4.320 -0.000 0.000 0.239 405 A C 1.163 178.798 177.584 0.085 0.000 1.061 405 A CA 1.202 53.333 52.037 0.157 0.000 0.758 405 A CB -0.627 18.409 19.000 0.059 0.000 0.991 405 A HN 0.940 nan 8.150 nan 0.000 0.502 406 G N 1.738 110.565 108.800 0.046 0.000 2.279 406 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.223 406 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.223 406 G C 0.036 174.931 174.900 -0.008 0.000 1.015 406 G CA 0.240 45.341 45.100 0.001 0.000 0.621 406 G HN 0.836 nan 8.290 nan 0.000 0.506 407 D N 1.902 122.316 120.400 0.024 0.000 2.472 407 D HA 0.433 5.073 4.640 -0.000 0.000 0.237 407 D C 0.555 176.783 176.300 -0.121 0.000 1.141 407 D CA 0.676 54.665 54.000 -0.019 0.000 0.875 407 D CB 0.647 41.474 40.800 0.046 0.000 1.192 407 D HN 0.584 nan 8.370 nan 0.000 0.450 408 E N 1.153 121.282 120.200 -0.117 0.000 2.158 408 E HA 0.431 4.781 4.350 -0.000 0.000 0.271 408 E C -0.566 175.929 176.600 -0.175 0.000 0.911 408 E CA -0.644 55.668 56.400 -0.146 0.000 0.767 408 E CB 1.297 30.942 29.700 -0.092 0.000 1.120 408 E HN 0.168 nan 8.360 nan 0.000 0.405 409 L N 1.155 122.231 121.223 -0.244 0.000 2.298 409 L HA 0.578 4.918 4.340 -0.000 0.000 0.268 409 L C 0.125 176.890 176.870 -0.175 0.000 1.010 409 L CA -0.667 54.014 54.840 -0.264 0.000 0.812 409 L CB 1.527 43.289 42.059 -0.494 0.000 1.331 409 L HN 0.358 nan 8.230 nan 0.000 0.450 410 T N -0.047 114.425 114.554 -0.136 0.000 2.809 410 T HA 0.357 4.707 4.350 -0.000 0.000 0.284 410 T C -0.332 174.350 174.700 -0.029 0.000 0.992 410 T CA -0.772 61.288 62.100 -0.066 0.000 0.957 410 T CB 1.098 69.945 68.868 -0.034 0.000 0.942 410 T HN 0.306 nan 8.240 nan 0.000 0.439 411 K N 2.539 122.948 120.400 0.015 0.000 2.295 411 K HA 0.386 4.706 4.320 -0.000 0.000 0.270 411 K C -0.193 176.457 176.600 0.083 0.000 1.011 411 K CA -0.248 56.099 56.287 0.101 0.000 0.953 411 K CB 0.509 33.078 32.500 0.115 0.000 0.956 411 K HN 0.492 nan 8.250 nan 0.000 0.477 412 L N 2.213 123.503 121.223 0.111 0.000 2.861 412 L HA 0.346 4.686 4.340 -0.000 0.000 0.290 412 L C 0.020 176.934 176.870 0.073 0.000 1.346 412 L CA -0.605 54.282 54.840 0.078 0.000 0.779 412 L CB 1.063 43.166 42.059 0.073 0.000 1.143 412 L HN 0.912 nan 8.230 nan 0.000 0.548 413 G N -0.274 108.566 108.800 0.067 0.000 2.326 413 G HA2 0.067 4.027 3.960 -0.000 0.000 0.413 413 G HA3 0.067 4.027 3.960 -0.000 0.000 0.413 413 G C -1.189 173.737 174.900 0.043 0.000 1.444 413 G CA -0.929 44.201 45.100 0.049 0.000 1.002 413 G HN 0.104 nan 8.290 nan 0.000 0.649 414 E N 0.057 120.273 120.200 0.027 0.000 2.622 414 E HA 0.472 4.822 4.350 -0.000 0.000 0.255 414 E C 0.501 177.100 176.600 -0.002 0.000 1.313 414 E CA -0.466 55.942 56.400 0.014 0.000 1.011 414 E CB 0.503 30.210 29.700 0.012 0.000 1.173 414 E HN 0.547 nan 8.360 nan 0.000 0.601 415 E N 1.739 121.930 120.200 -0.015 0.000 2.366 415 E HA -0.015 4.335 4.350 -0.000 0.000 0.266 415 E C -0.337 176.270 176.600 0.012 0.000 1.015 415 E CA -0.295 56.092 56.400 -0.022 0.000 0.906 415 E CB 0.398 30.076 29.700 -0.036 0.000 0.979 415 E HN 0.385 nan 8.360 nan 0.000 0.443 416 D N 3.255 123.680 120.400 0.042 0.000 2.315 416 D HA -0.077 4.563 4.640 -0.000 0.000 0.275 416 D C 0.943 177.275 176.300 0.053 0.000 1.218 416 D CA -0.054 53.976 54.000 0.050 0.000 1.040 416 D CB 0.257 41.094 40.800 0.061 0.000 1.123 416 D HN 0.261 nan 8.370 nan 0.000 0.541 417 E N -0.462 119.768 120.200 0.050 0.000 2.033 417 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 417 E C 1.624 178.265 176.600 0.068 0.000 1.011 417 E CA 1.555 57.982 56.400 0.044 0.000 0.815 417 E CB -0.594 29.124 29.700 0.029 0.000 0.755 417 E HN 0.507 nan 8.360 nan 0.000 0.451 418 Q N -0.539 119.338 119.800 0.129 0.000 2.211 418 Q HA 0.381 4.721 4.340 -0.000 0.000 0.231 418 Q C 0.155 176.270 176.000 0.192 0.000 0.865 418 Q CA 0.475 56.382 55.803 0.174 0.000 0.997 418 Q CB 0.833 29.708 28.738 0.229 0.000 1.101 418 Q HN 0.418 nan 8.270 nan 0.000 0.468 419 G N 0.037 108.895 108.800 0.096 0.000 2.326 419 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.286 419 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.286 419 G C -0.937 173.812 174.900 -0.252 0.000 1.096 419 G CA -0.410 44.648 45.100 -0.071 0.000 1.003 419 G HN 0.265 nan 8.290 nan 0.000 0.503 420 W N -1.159 120.044 121.300 -0.162 0.000 2.761 420 W HA 0.708 5.368 4.660 -0.000 0.000 0.340 420 W C 0.317 176.679 176.519 -0.263 0.000 1.072 420 W CA -1.033 56.168 57.345 -0.240 0.000 1.215 420 W CB 1.667 31.029 29.460 -0.162 0.000 1.420 420 W HN 0.396 nan 8.180 nan 0.000 0.519 421 C N 1.608 120.770 119.300 -0.229 0.000 2.498 421 C HA 0.516 4.976 4.460 -0.000 0.000 0.316 421 C C 0.137 175.129 174.990 0.003 0.000 1.209 421 C CA -1.357 57.552 59.018 -0.183 0.000 1.518 421 C CB 1.357 28.906 27.740 -0.318 0.000 2.147 421 C HN 0.587 nan 8.230 nan 0.000 0.483 422 R N 1.461 122.030 120.500 0.114 0.000 2.399 422 R HA 0.437 4.777 4.340 -0.000 0.000 0.324 422 R C 0.639 177.103 176.300 0.273 0.000 1.030 422 R CA 0.352 56.559 56.100 0.179 0.000 0.984 422 R CB 0.379 30.746 30.300 0.111 0.000 0.961 422 R HN 0.995 nan 8.270 nan 0.000 0.433 423 G N 1.726 110.752 108.800 0.377 0.000 3.016 423 G HA2 0.606 4.566 3.960 -0.000 0.000 0.270 423 G HA3 0.606 4.566 3.960 -0.000 0.000 0.270 423 G C -1.067 173.906 174.900 0.121 0.000 1.352 423 G CA -0.600 44.669 45.100 0.281 0.000 1.060 423 G HN 0.471 nan 8.290 nan 0.000 0.538 424 R N -0.418 120.088 120.500 0.010 0.000 2.542 424 R HA 0.323 4.663 4.340 -0.000 0.000 0.284 424 R C -1.209 175.068 176.300 -0.039 0.000 1.167 424 R CA -0.650 55.455 56.100 0.009 0.000 1.000 424 R CB 1.130 31.440 30.300 0.016 0.000 1.229 424 R HN 0.329 nan 8.270 nan 0.000 0.416 425 L N 2.312 123.527 121.223 -0.013 0.000 2.475 425 L HA 0.118 4.458 4.340 -0.000 0.000 0.250 425 L C 1.280 178.141 176.870 -0.015 0.000 1.224 425 L CA 0.645 55.472 54.840 -0.022 0.000 0.821 425 L CB 0.660 42.733 42.059 0.024 0.000 1.141 425 L HN 0.662 nan 8.230 nan 0.000 0.494 426 D N -0.923 119.468 120.400 -0.015 0.000 2.144 426 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 426 D C 0.764 177.065 176.300 0.002 0.000 0.984 426 D CA 1.409 55.403 54.000 -0.010 0.000 0.834 426 D CB 0.108 40.902 40.800 -0.010 0.000 0.955 426 D HN 0.426 nan 8.370 nan 0.000 0.465 427 S N -0.697 115.009 115.700 0.010 0.000 2.581 427 S HA 0.480 4.950 4.470 -0.000 0.000 0.245 427 S C 0.678 175.289 174.600 0.017 0.000 1.115 427 S CA -0.440 57.768 58.200 0.013 0.000 1.093 427 S CB 1.135 64.344 63.200 0.015 0.000 0.853 427 S HN 0.222 nan 8.310 nan 0.000 0.479 428 G N 1.405 110.216 108.800 0.019 0.000 4.855 428 G HA2 0.204 4.164 3.960 -0.000 0.000 0.275 428 G HA3 0.204 4.164 3.960 -0.000 0.000 0.275 428 G C -0.127 174.788 174.900 0.025 0.000 1.282 428 G CA -0.464 44.646 45.100 0.017 0.000 0.930 428 G HN 0.229 nan 8.290 nan 0.000 0.575 429 Q N 0.086 119.908 119.800 0.035 0.000 2.326 429 Q HA 0.043 4.383 4.340 -0.000 0.000 0.314 429 Q C -0.574 175.459 176.000 0.056 0.000 1.091 429 Q CA 0.506 56.338 55.803 0.049 0.000 0.974 429 Q CB 1.514 30.293 28.738 0.068 0.000 1.220 429 Q HN 0.239 nan 8.270 nan 0.000 0.398 430 L N 1.702 122.962 121.223 0.060 0.000 2.294 430 L HA 0.617 4.957 4.340 -0.000 0.000 0.283 430 L C 0.325 177.251 176.870 0.093 0.000 1.015 430 L CA 0.172 55.055 54.840 0.072 0.000 0.831 430 L CB 1.709 43.800 42.059 0.054 0.000 1.217 430 L HN 0.706 nan 8.230 nan 0.000 0.420 431 G N 2.842 111.724 108.800 0.138 0.000 2.646 431 G HA2 0.498 4.458 3.960 -0.000 0.000 0.291 431 G HA3 0.498 4.458 3.960 -0.000 0.000 0.291 431 G C -1.796 173.262 174.900 0.263 0.000 1.445 431 G CA -0.727 44.476 45.100 0.171 0.000 0.814 431 G HN 0.151 nan 8.290 nan 0.000 0.495 432 L N 1.048 122.428 121.223 0.261 0.000 2.349 432 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 432 L C -0.211 177.051 176.870 0.653 0.000 1.115 432 L CA -0.340 54.722 54.840 0.369 0.000 0.820 432 L CB 0.514 42.690 42.059 0.194 0.000 1.135 432 L HN 0.745 nan 8.230 nan 0.000 0.445 433 Y N 1.919 122.521 120.300 0.502 0.000 2.512 433 Y HA 0.678 5.228 4.550 -0.000 0.000 0.348 433 Y C -2.784 173.016 175.900 -0.167 0.000 0.990 433 Y CA -3.211 55.092 58.100 0.338 0.000 1.033 433 Y CB 1.156 39.799 38.460 0.306 0.000 1.259 433 Y HN 0.393 nan 8.280 nan 0.000 0.461 434 P HA 0.176 nan 4.420 nan 0.000 0.271 434 P C 0.188 177.157 177.300 -0.553 0.000 1.226 434 P CA 0.415 62.783 63.100 -1.220 0.000 0.765 434 P CB 1.494 32.305 31.700 -1.482 0.000 0.835 435 A N 4.842 127.317 122.820 -0.575 0.000 1.865 435 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 435 A C 1.579 179.149 177.584 -0.024 0.000 1.191 435 A CA 1.751 53.622 52.037 -0.276 0.000 0.623 435 A CB -1.239 17.616 19.000 -0.241 0.000 0.826 435 A HN 0.725 nan 8.150 nan 0.000 0.444 436 N N -1.866 116.824 118.700 -0.017 0.000 2.434 436 N HA -0.039 4.701 4.740 -0.000 0.000 0.196 436 N C 0.380 176.049 175.510 0.264 0.000 1.183 436 N CA 0.260 53.368 53.050 0.098 0.000 0.849 436 N CB -0.221 38.292 38.487 0.043 0.000 0.992 436 N HN 0.680 nan 8.380 nan 0.000 0.460 437 Y N 0.344 120.684 120.300 0.067 0.000 2.493 437 Y HA 0.322 4.872 4.550 -0.000 0.000 0.275 437 Y C 0.222 176.287 175.900 0.276 0.000 1.183 437 Y CA -0.507 57.743 58.100 0.250 0.000 1.258 437 Y CB 0.917 39.526 38.460 0.248 0.000 1.108 437 Y HN -0.077 nan 8.280 nan 0.000 0.521 438 V N 1.154 121.234 119.914 0.276 0.000 2.817 438 V HA 0.136 4.256 4.120 -0.000 0.000 0.303 438 V C -0.788 175.353 176.094 0.077 0.000 1.151 438 V CA -1.143 61.237 62.300 0.134 0.000 0.929 438 V CB 2.199 34.096 31.823 0.123 0.000 1.030 438 V HN 0.219 nan 8.190 nan 0.000 0.427 439 E N 4.942 125.151 120.200 0.016 0.000 2.242 439 E HA 0.842 5.192 4.350 -0.000 0.000 0.275 439 E C -0.253 176.342 176.600 -0.007 0.000 1.002 439 E CA -0.551 55.852 56.400 0.004 0.000 0.841 439 E CB 2.323 32.012 29.700 -0.018 0.000 1.109 439 E HN 0.712 nan 8.360 nan 0.000 0.394 440 A N 0.000 122.820 122.820 0.001 0.000 0.000 440 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 440 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 440 A CB 0.000 19.006 19.000 0.009 0.000 0.000 440 A HN 0.000 nan 8.150 nan 0.000 0.000