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 2x3w_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 0.000 176.098 176.094 0.007 0.000 1.182 385 V CA 0.000 62.307 62.300 0.012 0.000 1.235 385 V CB 0.000 31.835 31.823 0.020 0.000 1.184 386 R N 3.048 123.544 120.500 -0.007 0.000 2.536 386 R HA 0.852 5.190 4.340 -0.003 0.000 0.279 386 R C -0.921 175.357 176.300 -0.036 0.000 1.001 386 R CA -0.529 55.556 56.100 -0.025 0.000 1.027 386 R CB 1.943 32.224 30.300 -0.031 0.000 1.096 386 R HN 0.806 nan 8.270 nan 0.000 0.502 387 V N 1.864 121.735 119.914 -0.073 0.000 2.808 387 V HA 0.446 4.564 4.120 -0.003 0.000 0.308 387 V C -1.007 174.989 176.094 -0.164 0.000 1.099 387 V CA -0.822 61.417 62.300 -0.101 0.000 0.920 387 V CB 2.330 34.092 31.823 -0.102 0.000 1.014 387 V HN 0.675 nan 8.190 nan 0.000 0.425 388 R N 4.673 125.082 120.500 -0.152 0.000 2.437 388 R HA 0.803 5.141 4.340 -0.003 0.000 0.310 388 R C -0.213 175.961 176.300 -0.210 0.000 0.955 388 R CA -0.153 55.843 56.100 -0.174 0.000 0.851 388 R CB 1.747 31.974 30.300 -0.122 0.000 1.161 388 R HN 0.939 nan 8.270 nan 0.000 0.446 389 A N 4.901 127.561 122.820 -0.267 0.000 2.450 389 A HA 0.195 4.513 4.320 -0.003 0.000 0.255 389 A C 0.785 178.257 177.584 -0.187 0.000 1.096 389 A CA -0.278 51.606 52.037 -0.255 0.000 0.778 389 A CB 0.372 19.169 19.000 -0.339 0.000 1.031 389 A HN 0.923 nan 8.150 nan 0.000 0.494 390 L N 1.422 122.479 121.223 -0.276 0.000 2.145 390 L HA 0.123 4.461 4.340 -0.003 0.000 0.201 390 L C -0.101 176.355 176.870 -0.689 0.000 1.075 390 L CA 0.767 55.210 54.840 -0.661 0.000 0.773 390 L CB -0.264 41.057 42.059 -1.231 0.000 0.936 390 L HN 0.787 nan 8.230 nan 0.000 0.451 391 Y N -1.809 118.586 120.300 0.158 0.000 2.570 391 Y HA 0.382 4.931 4.550 -0.001 0.000 0.345 391 Y C -0.408 175.735 175.900 0.405 0.000 1.014 391 Y CA -1.899 56.316 58.100 0.191 0.000 1.063 391 Y CB 0.444 38.914 38.460 0.017 0.000 1.272 391 Y HN -0.198 nan 8.280 nan 0.000 0.477 392 D N 0.679 121.354 120.400 0.458 0.000 2.399 392 D HA 0.073 4.711 4.640 -0.003 0.000 0.241 392 D C -1.306 175.253 176.300 0.431 0.000 1.133 392 D CA 0.684 54.908 54.000 0.372 0.000 0.890 392 D CB 0.423 41.353 40.800 0.217 0.000 1.201 392 D HN 0.505 nan 8.370 nan 0.000 0.432 393 Y N 1.292 121.567 120.300 -0.042 0.000 2.361 393 Y HA 0.229 4.777 4.550 -0.004 0.000 0.328 393 Y C -1.513 174.180 175.900 -0.344 0.000 1.044 393 Y CA -1.080 56.848 58.100 -0.287 0.000 1.085 393 Y CB 1.154 39.161 38.460 -0.754 0.000 1.194 393 Y HN 0.141 nan 8.280 nan 0.000 0.438 394 D N 3.563 123.552 120.400 -0.684 0.000 2.210 394 D HA 0.423 5.061 4.640 -0.003 0.000 0.249 394 D C 0.123 175.909 176.300 -0.855 0.000 1.078 394 D CA 0.020 53.669 54.000 -0.585 0.000 0.875 394 D CB 1.583 42.207 40.800 -0.293 0.000 1.175 394 D HN 0.824 nan 8.370 nan 0.000 0.440 395 G N 1.248 109.721 108.800 -0.544 0.000 2.356 395 G HA2 0.209 4.167 3.960 -0.003 0.000 0.273 395 G HA3 0.209 4.167 3.960 -0.003 0.000 0.273 395 G C 0.212 174.960 174.900 -0.253 0.000 1.213 395 G CA -0.461 44.406 45.100 -0.388 0.000 0.955 395 G HN 0.506 nan 8.290 nan 0.000 0.454 396 Q N 1.434 121.111 119.800 -0.204 0.000 2.286 396 Q HA 0.381 4.719 4.340 -0.003 0.000 0.281 396 Q C 0.100 176.051 176.000 -0.080 0.000 0.897 396 Q CA -0.352 55.385 55.803 -0.110 0.000 1.023 396 Q CB 0.449 29.154 28.738 -0.055 0.000 1.151 396 Q HN 0.723 nan 8.270 nan 0.000 0.445 397 E N 0.614 120.762 120.200 -0.087 0.000 2.357 397 E HA -0.119 4.229 4.350 -0.003 0.000 0.275 397 E C -0.516 176.045 176.600 -0.065 0.000 1.208 397 E CA -0.068 56.287 56.400 -0.076 0.000 0.929 397 E CB 0.175 29.818 29.700 -0.096 0.000 1.283 397 E HN 0.223 nan 8.360 nan 0.000 0.411 398 Q N 0.975 120.743 119.800 -0.054 0.000 2.187 398 Q HA -0.028 4.310 4.340 -0.003 0.000 0.199 398 Q C 0.672 176.654 176.000 -0.030 0.000 0.957 398 Q CA 1.262 57.042 55.803 -0.039 0.000 0.857 398 Q CB 0.091 28.810 28.738 -0.032 0.000 0.929 398 Q HN 0.462 nan 8.270 nan 0.000 0.453 399 D N 0.967 121.340 120.400 -0.045 0.000 2.340 399 D HA 0.041 4.679 4.640 -0.003 0.000 0.220 399 D C -0.538 175.745 176.300 -0.029 0.000 1.039 399 D CA 0.238 54.215 54.000 -0.038 0.000 0.866 399 D CB 0.353 41.114 40.800 -0.064 0.000 0.913 399 D HN 0.333 nan 8.370 nan 0.000 0.523 400 E N 0.997 121.179 120.200 -0.030 0.000 2.035 400 E HA 0.156 4.504 4.350 -0.003 0.000 0.271 400 E C -0.409 176.235 176.600 0.074 0.000 0.953 400 E CA -0.643 55.769 56.400 0.021 0.000 0.777 400 E CB 0.860 30.541 29.700 -0.031 0.000 1.104 400 E HN 0.000 nan 8.360 nan 0.000 0.408 401 L N 2.820 124.152 121.223 0.182 0.000 2.492 401 L HA 0.134 4.473 4.340 -0.003 0.000 0.280 401 L C -0.580 176.332 176.870 0.069 0.000 1.240 401 L CA 0.875 55.822 54.840 0.179 0.000 0.831 401 L CB 0.890 43.139 42.059 0.318 0.000 1.100 401 L HN 0.389 nan 8.230 nan 0.000 0.505 402 S N 2.616 118.310 115.700 -0.009 0.000 2.542 402 S HA 0.872 5.340 4.470 -0.003 0.000 0.293 402 S C -1.089 173.475 174.600 -0.059 0.000 1.089 402 S CA -0.321 57.748 58.200 -0.217 0.000 0.961 402 S CB 1.556 64.648 63.200 -0.181 0.000 1.062 402 S HN 0.558 nan 8.310 nan 0.000 0.483 403 F N -1.066 118.941 119.950 0.095 0.000 2.985 403 F HA 0.679 5.206 4.527 0.001 0.000 0.322 403 F C -1.200 174.651 175.800 0.086 0.000 1.187 403 F CA -1.301 56.744 58.000 0.074 0.000 0.910 403 F CB 0.598 39.633 39.000 0.058 0.000 1.411 403 F HN 0.178 nan 8.300 nan 0.000 0.492 404 K N 0.828 121.475 120.400 0.411 0.000 2.166 404 K HA 0.759 5.077 4.320 -0.003 0.000 0.245 404 K C -0.627 176.154 176.600 0.301 0.000 0.967 404 K CA -0.723 55.732 56.287 0.280 0.000 0.863 404 K CB 2.110 34.700 32.500 0.151 0.000 1.107 404 K HN 0.953 nan 8.250 nan 0.000 0.436 405 A N 0.260 123.214 122.820 0.224 0.000 2.520 405 A HA 0.421 4.739 4.320 -0.003 0.000 0.245 405 A C 1.125 178.736 177.584 0.044 0.000 1.072 405 A CA 1.235 53.349 52.037 0.128 0.000 0.761 405 A CB -0.620 18.436 19.000 0.094 0.000 1.004 405 A HN 0.899 nan 8.150 nan 0.000 0.499 406 G N 2.326 111.113 108.800 -0.022 0.000 2.313 406 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.215 406 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.215 406 G C 0.029 174.891 174.900 -0.062 0.000 1.023 406 G CA 0.236 45.310 45.100 -0.043 0.000 0.626 406 G HN 0.796 nan 8.290 nan 0.000 0.503 407 D N 1.774 122.141 120.400 -0.055 0.000 2.378 407 D HA 0.520 5.158 4.640 -0.003 0.000 0.238 407 D C 0.600 176.790 176.300 -0.183 0.000 1.180 407 D CA 0.543 54.493 54.000 -0.084 0.000 0.895 407 D CB 0.603 41.386 40.800 -0.029 0.000 1.192 407 D HN 0.582 nan 8.370 nan 0.000 0.438 408 E N 0.248 120.354 120.200 -0.157 0.000 2.238 408 E HA 0.570 4.918 4.350 -0.003 0.000 0.267 408 E C -0.839 175.651 176.600 -0.183 0.000 0.887 408 E CA -0.750 55.543 56.400 -0.178 0.000 0.769 408 E CB 1.588 31.221 29.700 -0.112 0.000 1.187 408 E HN 0.133 nan 8.360 nan 0.000 0.416 409 L N 0.426 121.515 121.223 -0.223 0.000 2.257 409 L HA 0.563 4.901 4.340 -0.003 0.000 0.257 409 L C -0.098 176.706 176.870 -0.111 0.000 1.033 409 L CA -0.778 53.946 54.840 -0.193 0.000 0.835 409 L CB 1.677 43.527 42.059 -0.347 0.000 1.398 409 L HN 0.363 nan 8.230 nan 0.000 0.429 410 T N 0.043 114.566 114.554 -0.052 0.000 2.770 410 T HA 0.350 4.698 4.350 -0.003 0.000 0.283 410 T C -0.273 174.460 174.700 0.055 0.000 0.988 410 T CA -0.682 61.417 62.100 -0.002 0.000 0.957 410 T CB 0.839 69.713 68.868 0.010 0.000 0.930 410 T HN 0.307 nan 8.240 nan 0.000 0.443 411 K N 3.291 123.738 120.400 0.078 0.000 2.383 411 K HA 0.248 4.566 4.320 -0.003 0.000 0.286 411 K C 0.750 177.409 176.600 0.099 0.000 1.051 411 K CA -0.183 56.189 56.287 0.142 0.000 0.974 411 K CB 0.536 33.114 32.500 0.131 0.000 0.968 411 K HN 0.541 nan 8.250 nan 0.000 0.475 412 L N 1.947 123.236 121.223 0.111 0.000 2.529 412 L HA 0.152 4.491 4.340 -0.003 0.000 0.223 412 L C 1.070 177.973 176.870 0.055 0.000 1.113 412 L CA 0.019 54.903 54.840 0.073 0.000 0.861 412 L CB 0.331 42.435 42.059 0.076 0.000 1.012 412 L HN 0.803 nan 8.230 nan 0.000 0.461 413 G N -1.050 107.784 108.800 0.056 0.000 2.561 413 G HA2 0.382 4.340 3.960 -0.003 0.000 0.310 413 G HA3 0.382 4.340 3.960 -0.003 0.000 0.310 413 G C -1.663 173.254 174.900 0.029 0.000 1.292 413 G CA -0.523 44.599 45.100 0.036 0.000 0.811 413 G HN -0.147 nan 8.290 nan 0.000 0.482 414 E N 0.395 120.605 120.200 0.018 0.000 2.280 414 E HA 0.454 4.802 4.350 -0.003 0.000 0.264 414 E C 0.321 176.919 176.600 -0.003 0.000 1.064 414 E CA -0.452 55.953 56.400 0.009 0.000 0.900 414 E CB 0.984 30.690 29.700 0.010 0.000 1.123 414 E HN 0.456 nan 8.360 nan 0.000 0.418 415 E N 0.870 121.062 120.200 -0.013 0.000 2.478 415 E HA -0.048 4.300 4.350 -0.003 0.000 0.262 415 E C -0.229 176.377 176.600 0.011 0.000 1.243 415 E CA 0.296 56.685 56.400 -0.019 0.000 1.039 415 E CB 0.328 30.010 29.700 -0.031 0.000 0.983 415 E HN 0.488 nan 8.360 nan 0.000 0.479 416 D N -0.257 120.166 120.400 0.038 0.000 2.494 416 D HA 0.032 4.670 4.640 -0.003 0.000 0.256 416 D C 0.738 177.065 176.300 0.046 0.000 1.197 416 D CA -0.306 53.725 54.000 0.052 0.000 1.096 416 D CB -0.137 40.714 40.800 0.085 0.000 1.191 416 D HN 0.224 nan 8.370 nan 0.000 0.608 417 E N -0.719 119.517 120.200 0.060 0.000 2.216 417 E HA -0.063 4.285 4.350 -0.003 0.000 0.192 417 E C 1.828 178.458 176.600 0.049 0.000 0.988 417 E CA 0.974 57.402 56.400 0.046 0.000 0.834 417 E CB -0.097 29.631 29.700 0.045 0.000 0.772 417 E HN 0.531 nan 8.360 nan 0.000 0.479 418 Q N -0.902 118.954 119.800 0.093 0.000 2.373 418 Q HA 0.236 4.574 4.340 -0.003 0.000 0.210 418 Q C 0.930 176.883 176.000 -0.077 0.000 0.913 418 Q CA 0.659 56.510 55.803 0.081 0.000 0.911 418 Q CB 1.064 29.962 28.738 0.266 0.000 1.040 418 Q HN 0.312 nan 8.270 nan 0.000 0.521 419 G N -0.276 108.458 108.800 -0.110 0.000 2.200 419 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.145 419 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.145 419 G C -0.889 173.780 174.900 -0.386 0.000 1.021 419 G CA -0.884 44.062 45.100 -0.257 0.000 0.720 419 G HN 0.141 nan 8.290 nan 0.000 0.494 420 W N 0.130 121.363 121.300 -0.112 0.000 2.365 420 W HA 0.687 5.344 4.660 -0.005 0.000 0.316 420 W C 0.581 176.942 176.519 -0.263 0.000 1.164 420 W CA -0.781 56.451 57.345 -0.189 0.000 1.204 420 W CB 1.308 30.694 29.460 -0.123 0.000 1.213 420 W HN 0.192 nan 8.180 nan 0.000 0.539 421 C N 2.018 121.169 119.300 -0.248 0.000 2.614 421 C HA 0.563 5.021 4.460 -0.003 0.000 0.320 421 C C 0.066 174.888 174.990 -0.279 0.000 1.200 421 C CA -1.225 57.569 59.018 -0.375 0.000 1.700 421 C CB 1.612 28.954 27.740 -0.663 0.000 2.275 421 C HN 0.593 nan 8.230 nan 0.000 0.492 422 R N 0.969 121.440 120.500 -0.049 0.000 2.254 422 R HA 0.584 4.922 4.340 -0.003 0.000 0.318 422 R C 0.282 176.724 176.300 0.237 0.000 1.031 422 R CA 0.165 56.316 56.100 0.086 0.000 0.905 422 R CB 1.047 31.385 30.300 0.063 0.000 1.050 422 R HN 0.959 nan 8.270 nan 0.000 0.456 423 G N 1.255 110.272 108.800 0.360 0.000 2.798 423 G HA2 0.621 4.579 3.960 -0.003 0.000 0.286 423 G HA3 0.621 4.579 3.960 -0.003 0.000 0.286 423 G C -1.453 173.564 174.900 0.195 0.000 1.389 423 G CA -0.671 44.650 45.100 0.369 0.000 0.894 423 G HN 0.454 nan 8.290 nan 0.000 0.488 424 R N 0.083 120.646 120.500 0.105 0.000 2.508 424 R HA 0.429 4.767 4.340 -0.003 0.000 0.283 424 R C -1.114 175.201 176.300 0.026 0.000 1.120 424 R CA -0.590 55.552 56.100 0.069 0.000 0.958 424 R CB 1.282 31.616 30.300 0.057 0.000 1.215 424 R HN 0.358 nan 8.270 nan 0.000 0.427 425 L N 1.441 122.687 121.223 0.037 0.000 2.777 425 L HA 0.352 4.690 4.340 -0.003 0.000 0.195 425 L C -0.001 176.877 176.870 0.014 0.000 1.190 425 L CA 0.072 54.921 54.840 0.016 0.000 0.933 425 L CB 0.446 42.535 42.059 0.049 0.000 1.758 425 L HN 0.561 nan 8.230 nan 0.000 0.515 426 D N -0.967 119.439 120.400 0.011 0.000 2.210 426 D HA 0.180 4.818 4.640 -0.003 0.000 0.249 426 D C -0.152 176.156 176.300 0.015 0.000 1.078 426 D CA -0.239 53.766 54.000 0.008 0.000 0.875 426 D CB 1.065 41.866 40.800 0.002 0.000 1.175 426 D HN 0.366 nan 8.370 nan 0.000 0.440 427 S N 1.384 117.092 115.700 0.013 0.000 3.349 427 S HA 0.027 4.495 4.470 -0.003 0.000 0.214 427 S C 0.591 175.202 174.600 0.018 0.000 0.578 427 S CA 0.960 59.169 58.200 0.014 0.000 1.380 427 S CB -0.968 62.238 63.200 0.011 0.000 0.888 427 S HN 0.785 nan 8.310 nan 0.000 0.349 428 G N 1.777 110.592 108.800 0.024 0.000 3.705 428 G HA2 0.211 4.169 3.960 -0.003 0.000 0.237 428 G HA3 0.211 4.169 3.960 -0.003 0.000 0.237 428 G C -0.841 174.080 174.900 0.034 0.000 3.926 428 G CA -0.930 44.185 45.100 0.026 0.000 0.492 428 G HN 0.331 nan 8.290 nan 0.000 0.257 429 Q N 1.006 120.833 119.800 0.045 0.000 2.288 429 Q HA 0.524 4.862 4.340 -0.003 0.000 0.258 429 Q C -0.437 175.607 176.000 0.072 0.000 0.957 429 Q CA -0.360 55.477 55.803 0.055 0.000 0.919 429 Q CB 2.238 31.015 28.738 0.065 0.000 1.185 429 Q HN 0.329 nan 8.270 nan 0.000 0.408 430 L N 1.772 123.035 121.223 0.067 0.000 2.296 430 L HA 0.833 5.171 4.340 -0.003 0.000 0.286 430 L C 0.528 177.454 176.870 0.093 0.000 1.023 430 L CA 0.067 54.955 54.840 0.081 0.000 0.812 430 L CB 1.930 44.025 42.059 0.059 0.000 1.223 430 L HN 0.823 nan 8.230 nan 0.000 0.421 431 G N 2.346 111.228 108.800 0.137 0.000 2.451 431 G HA2 0.391 4.349 3.960 -0.003 0.000 0.292 431 G HA3 0.391 4.349 3.960 -0.003 0.000 0.292 431 G C -1.909 173.122 174.900 0.218 0.000 1.427 431 G CA -0.858 44.326 45.100 0.140 0.000 0.792 431 G HN 0.241 nan 8.290 nan 0.000 0.498 432 L N 0.777 122.097 121.223 0.162 0.000 2.371 432 L HA 0.555 4.893 4.340 -0.003 0.000 0.272 432 L C -0.113 177.015 176.870 0.429 0.000 1.124 432 L CA -0.289 54.663 54.840 0.186 0.000 0.816 432 L CB 0.692 42.726 42.059 -0.043 0.000 1.129 432 L HN 0.796 nan 8.230 nan 0.000 0.448 433 Y N 1.713 122.267 120.300 0.424 0.000 2.609 433 Y HA 0.722 5.271 4.550 -0.002 0.000 0.342 433 Y C -2.892 173.153 175.900 0.242 0.000 1.058 433 Y CA -3.113 55.218 58.100 0.385 0.000 1.055 433 Y CB 1.033 39.694 38.460 0.336 0.000 1.292 433 Y HN 0.336 nan 8.280 nan 0.000 0.476 434 P HA 0.305 nan 4.420 nan 0.000 0.292 434 P C -0.047 177.203 177.300 -0.083 0.000 1.287 434 P CA -0.209 62.519 63.100 -0.621 0.000 0.800 434 P CB 1.734 32.907 31.700 -0.878 0.000 0.945 435 A N 4.042 126.769 122.820 -0.155 0.000 2.015 435 A HA -0.159 4.159 4.320 -0.003 0.000 0.219 435 A C 1.522 179.183 177.584 0.127 0.000 1.163 435 A CA 1.303 53.368 52.037 0.047 0.000 0.646 435 A CB -1.094 17.877 19.000 -0.048 0.000 0.806 435 A HN 0.641 nan 8.150 nan 0.000 0.448 436 N N -1.500 117.257 118.700 0.095 0.000 2.449 436 N HA -0.050 4.688 4.740 -0.003 0.000 0.191 436 N C 0.448 176.097 175.510 0.231 0.000 1.161 436 N CA 0.356 53.474 53.050 0.113 0.000 0.863 436 N CB -0.732 37.769 38.487 0.023 0.000 0.980 436 N HN 0.580 nan 8.380 nan 0.000 0.458 437 Y N -0.243 120.156 120.300 0.164 0.000 2.461 437 Y HA 0.347 4.894 4.550 -0.004 0.000 0.277 437 Y C 0.348 176.316 175.900 0.113 0.000 1.182 437 Y CA -0.357 57.930 58.100 0.313 0.000 1.276 437 Y CB 0.799 39.447 38.460 0.313 0.000 1.087 437 Y HN -0.128 nan 8.280 nan 0.000 0.519 438 V N -0.127 119.885 119.914 0.164 0.000 3.078 438 V HA 0.318 4.437 4.120 -0.003 0.000 0.311 438 V C -0.338 175.750 176.094 -0.011 0.000 1.138 438 V CA -1.026 61.284 62.300 0.017 0.000 1.007 438 V CB 2.567 34.408 31.823 0.032 0.000 1.045 438 V HN 0.250 nan 8.190 nan 0.000 0.432 439 E N 2.249 122.414 120.200 -0.057 0.000 2.489 439 E HA 0.884 5.233 4.350 -0.003 0.000 0.201 439 E C -0.282 176.294 176.600 -0.040 0.000 0.752 439 E CA -0.668 55.705 56.400 -0.045 0.000 0.948 439 E CB 1.598 31.257 29.700 -0.068 0.000 1.871 439 E HN 0.740 nan 8.360 nan 0.000 0.383 440 A N 0.000 122.798 122.820 -0.037 0.000 0.000 440 A HA 0.000 4.318 4.320 -0.003 0.000 0.000 440 A CA 0.000 52.019 52.037 -0.031 0.000 0.000 440 A CB 0.000 18.987 19.000 -0.022 0.000 0.000 440 A HN 0.000 nan 8.150 nan 0.000 0.000