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 2fpe_1_C DATA FIRST_RESID 0 DATA SEQUENCE SEQTHRAIFR FVPRHEDELE LEVDDPLLVE LQAEDYWYEA YNXRTGARGV DATA SEQUENCE FPAYYAIEVT K 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.614 174.600 0.023 0.000 1.055 0 S CA 0.000 58.212 58.200 0.020 0.000 1.107 0 S CB 0.000 63.208 63.200 0.013 0.000 0.593 1 E N 1.444 121.665 120.200 0.036 0.000 2.447 1 E HA 0.066 4.417 4.350 0.001 0.000 0.195 1 E C 0.672 177.310 176.600 0.063 0.000 1.028 1 E CA 0.157 56.583 56.400 0.043 0.000 0.876 1 E CB 0.186 29.914 29.700 0.046 0.000 0.885 1 E HN 0.843 nan 8.360 nan 0.000 0.500 2 Q N 1.036 120.877 119.800 0.067 0.000 2.315 2 Q HA -0.013 4.328 4.340 0.001 0.000 0.289 2 Q C 0.840 176.880 176.000 0.066 0.000 1.044 2 Q CA 0.741 56.593 55.803 0.083 0.000 0.920 2 Q CB 0.647 29.424 28.738 0.065 0.000 1.214 2 Q HN 0.135 nan 8.270 nan 0.000 0.392 3 T N -0.282 114.341 114.554 0.115 0.000 2.964 3 T HA 0.189 4.540 4.350 0.001 0.000 0.249 3 T C -0.031 174.616 174.700 -0.088 0.000 1.000 3 T CA 0.037 62.175 62.100 0.063 0.000 0.992 3 T CB 0.238 69.227 68.868 0.202 0.000 1.087 3 T HN 0.661 nan 8.240 nan 0.000 0.489 4 H N 0.154 119.263 119.070 0.065 0.000 2.943 4 H HA 0.855 5.411 4.556 0.000 0.000 0.323 4 H C -0.958 174.406 175.328 0.060 0.000 1.296 4 H CA -1.037 55.061 56.048 0.084 0.000 1.155 4 H CB 1.537 31.399 29.762 0.167 0.000 1.882 4 H HN 0.247 nan 8.280 nan 0.000 0.553 5 R N 0.451 121.064 120.500 0.190 0.000 2.548 5 R HA 0.740 5.080 4.340 0.001 0.000 0.280 5 R C -1.570 174.734 176.300 0.006 0.000 1.061 5 R CA -0.755 55.384 56.100 0.064 0.000 0.915 5 R CB 1.459 31.769 30.300 0.017 0.000 1.210 5 R HN 0.810 nan 8.270 nan 0.000 0.442 6 A N 4.617 127.401 122.820 -0.059 0.000 2.440 6 A HA 0.310 4.631 4.320 0.001 0.000 0.251 6 A C 0.961 178.444 177.584 -0.168 0.000 1.089 6 A CA -0.339 51.615 52.037 -0.138 0.000 0.779 6 A CB -0.204 18.707 19.000 -0.147 0.000 1.022 6 A HN 0.878 nan 8.150 nan 0.000 0.492 7 I N -1.907 118.471 120.570 -0.319 0.000 4.288 7 I HA 0.466 4.637 4.170 0.001 0.000 0.331 7 I C -0.846 174.911 176.117 -0.600 0.000 1.322 7 I CA -0.206 60.783 61.300 -0.519 0.000 1.149 7 I CB 0.259 37.794 38.000 -0.775 0.000 1.112 7 I HN 0.296 nan 8.210 nan 0.000 0.403 8 F N 1.384 121.272 119.950 -0.104 0.000 2.576 8 F HA 0.633 5.160 4.527 0.001 0.000 0.313 8 F C 0.247 176.122 175.800 0.125 0.000 1.078 8 F CA -1.295 56.641 58.000 -0.106 0.000 0.921 8 F CB 1.036 39.729 39.000 -0.512 0.000 1.232 8 F HN -0.203 nan 8.300 nan 0.000 0.459 9 R N 1.663 122.373 120.500 0.349 0.000 2.442 9 R HA 0.360 4.701 4.340 0.001 0.000 0.291 9 R C -1.711 174.871 176.300 0.470 0.000 1.069 9 R CA 0.185 56.460 56.100 0.292 0.000 1.022 9 R CB -0.122 30.284 30.300 0.177 0.000 0.976 9 R HN 0.497 nan 8.270 nan 0.000 0.443 10 F N 5.633 125.686 119.950 0.172 0.000 2.553 10 F HA 0.393 4.921 4.527 0.002 0.000 0.335 10 F C -1.399 174.414 175.800 0.022 0.000 1.148 10 F CA -1.043 56.998 58.000 0.069 0.000 0.963 10 F CB 1.387 40.317 39.000 -0.118 0.000 1.217 10 F HN 0.234 nan 8.300 nan 0.000 0.441 11 V N 8.080 127.717 119.914 -0.461 0.000 2.333 11 V HA 0.362 4.483 4.120 0.001 0.000 0.274 11 V C -2.010 173.656 176.094 -0.713 0.000 1.028 11 V CA -1.693 60.350 62.300 -0.429 0.000 0.851 11 V CB 0.846 32.544 31.823 -0.208 0.000 1.000 11 V HN 0.620 nan 8.190 nan 0.000 0.456 12 P HA 0.298 nan 4.420 nan 0.000 0.269 12 P C 0.432 177.565 177.300 -0.278 0.000 1.209 12 P CA -0.101 62.731 63.100 -0.446 0.000 0.776 12 P CB 0.878 32.479 31.700 -0.165 0.000 0.876 13 R N 0.267 120.617 120.500 -0.251 0.000 2.342 13 R HA 0.126 4.467 4.340 0.001 0.000 0.204 13 R C 0.081 176.139 176.300 -0.403 0.000 0.882 13 R CA 0.108 55.995 56.100 -0.355 0.000 1.041 13 R CB 0.196 30.196 30.300 -0.499 0.000 1.188 13 R HN 0.664 nan 8.270 nan 0.000 0.598 14 H N -0.493 118.592 119.070 0.025 0.000 2.533 14 H HA 0.096 4.653 4.556 0.001 0.000 0.343 14 H C 0.591 175.936 175.328 0.028 0.000 1.160 14 H CA -0.576 55.491 56.048 0.032 0.000 1.218 14 H CB 1.842 31.634 29.762 0.049 0.000 1.566 14 H HN -0.166 nan 8.280 nan 0.000 0.522 15 E N 1.138 121.421 120.200 0.137 0.000 2.110 15 E HA -0.198 4.152 4.350 0.001 0.000 0.193 15 E C 1.098 177.747 176.600 0.083 0.000 0.988 15 E CA 1.906 58.353 56.400 0.079 0.000 0.804 15 E CB -0.103 29.628 29.700 0.051 0.000 0.745 15 E HN 0.809 nan 8.360 nan 0.000 0.458 16 D N -0.249 120.200 120.400 0.081 0.000 2.363 16 D HA -0.073 4.568 4.640 0.001 0.000 0.220 16 D C -0.105 176.270 176.300 0.126 0.000 0.994 16 D CA 0.191 54.226 54.000 0.059 0.000 0.890 16 D CB -0.387 40.398 40.800 -0.024 0.000 0.906 16 D HN 0.267 nan 8.370 nan 0.000 0.530 17 E N -0.278 120.045 120.200 0.206 0.000 2.373 17 E HA 0.313 4.664 4.350 0.001 0.000 0.263 17 E C -0.694 176.088 176.600 0.304 0.000 1.073 17 E CA -0.899 55.710 56.400 0.347 0.000 0.894 17 E CB 1.413 31.406 29.700 0.488 0.000 1.008 17 E HN 0.078 nan 8.360 nan 0.000 0.420 18 L N 2.252 123.727 121.223 0.420 0.000 2.272 18 L HA 0.200 4.541 4.340 0.001 0.000 0.289 18 L C -0.253 176.819 176.870 0.337 0.000 1.032 18 L CA -0.155 54.885 54.840 0.333 0.000 0.810 18 L CB 1.172 43.464 42.059 0.388 0.000 1.205 18 L HN 0.484 nan 8.230 nan 0.000 0.422 19 E N 4.547 124.846 120.200 0.165 0.000 2.360 19 E HA 0.424 4.775 4.350 0.001 0.000 0.269 19 E C -1.449 175.215 176.600 0.106 0.000 1.022 19 E CA -0.144 56.315 56.400 0.099 0.000 0.887 19 E CB 0.606 30.314 29.700 0.014 0.000 0.990 19 E HN 0.671 nan 8.360 nan 0.000 0.426 20 L N 3.636 124.937 121.223 0.130 0.000 2.408 20 L HA 0.485 4.825 4.340 0.001 0.000 0.268 20 L C -0.359 176.557 176.870 0.077 0.000 0.986 20 L CA -0.988 53.893 54.840 0.069 0.000 0.820 20 L CB 1.937 44.007 42.059 0.018 0.000 1.303 20 L HN 0.507 nan 8.230 nan 0.000 0.411 21 E N 1.602 121.822 120.200 0.033 0.000 2.227 21 E HA 0.353 4.704 4.350 0.001 0.000 0.268 21 E C -0.791 175.821 176.600 0.021 0.000 0.907 21 E CA -0.886 55.536 56.400 0.036 0.000 0.786 21 E CB 3.026 32.736 29.700 0.016 0.000 1.191 21 E HN 0.185 nan 8.360 nan 0.000 0.411 22 V N 2.861 122.793 119.914 0.030 0.000 2.584 22 V HA -0.134 3.986 4.120 0.001 0.000 0.303 22 V C 0.767 176.850 176.094 -0.018 0.000 1.035 22 V CA 1.236 63.536 62.300 0.001 0.000 1.172 22 V CB -0.178 31.652 31.823 0.013 0.000 0.896 22 V HN 0.871 nan 8.190 nan 0.000 0.486 23 D N 1.554 121.930 120.400 -0.040 0.000 2.981 23 D HA -0.138 4.502 4.640 0.001 0.000 0.203 23 D C 0.007 176.293 176.300 -0.023 0.000 1.049 23 D CA 1.071 55.051 54.000 -0.033 0.000 1.003 23 D CB -0.672 40.115 40.800 -0.022 0.000 1.085 23 D HN 0.767 nan 8.370 nan 0.000 0.432 24 D N 0.792 121.175 120.400 -0.028 0.000 2.458 24 D HA 0.150 4.790 4.640 0.001 0.000 0.243 24 D C -2.097 174.195 176.300 -0.012 0.000 1.146 24 D CA -0.670 53.315 54.000 -0.025 0.000 0.877 24 D CB 0.658 41.435 40.800 -0.038 0.000 1.176 24 D HN 0.176 nan 8.370 nan 0.000 0.461 25 P HA 0.177 nan 4.420 nan 0.000 0.281 25 P C -0.662 176.667 177.300 0.049 0.000 1.252 25 P CA -0.207 62.911 63.100 0.031 0.000 0.778 25 P CB 0.864 32.583 31.700 0.031 0.000 0.895 26 L N 3.307 124.592 121.223 0.105 0.000 2.341 26 L HA 0.564 4.905 4.340 0.001 0.000 0.267 26 L C 0.128 177.123 176.870 0.209 0.000 1.009 26 L CA -1.070 53.863 54.840 0.155 0.000 0.819 26 L CB 2.483 44.662 42.059 0.201 0.000 1.323 26 L HN 0.267 nan 8.230 nan 0.000 0.425 27 L N 2.980 124.341 121.223 0.231 0.000 2.353 27 L HA 0.477 4.817 4.340 0.001 0.000 0.270 27 L C -1.023 175.952 176.870 0.175 0.000 1.003 27 L CA -0.606 54.364 54.840 0.216 0.000 0.862 27 L CB 1.447 43.652 42.059 0.244 0.000 1.221 27 L HN 0.322 nan 8.230 nan 0.000 0.430 28 V N 5.294 125.275 119.914 0.111 0.000 2.389 28 V HA 0.085 4.206 4.120 0.001 0.000 0.264 28 V C 1.109 177.162 176.094 -0.067 0.000 1.049 28 V CA -0.127 62.135 62.300 -0.063 0.000 0.932 28 V CB 1.094 32.656 31.823 -0.436 0.000 1.011 28 V HN 0.878 nan 8.190 nan 0.000 0.475 29 E N 4.787 124.957 120.200 -0.049 0.000 2.318 29 E HA 0.094 4.445 4.350 0.001 0.000 0.193 29 E C 0.221 176.768 176.600 -0.090 0.000 0.998 29 E CA 0.067 56.439 56.400 -0.046 0.000 0.859 29 E CB 0.587 30.278 29.700 -0.015 0.000 0.812 29 E HN 0.421 nan 8.360 nan 0.000 0.492 30 L N 1.113 122.251 121.223 -0.143 0.000 2.543 30 L HA 0.261 4.602 4.340 0.001 0.000 0.265 30 L C -1.833 174.894 176.870 -0.239 0.000 0.945 30 L CA -0.467 54.281 54.840 -0.154 0.000 0.869 30 L CB 2.372 44.375 42.059 -0.092 0.000 1.294 30 L HN -0.109 nan 8.230 nan 0.000 0.405 31 Q N 4.365 124.013 119.800 -0.255 0.000 2.569 31 Q HA 0.674 5.014 4.340 0.001 0.000 0.226 31 Q C 0.080 176.024 176.000 -0.093 0.000 1.136 31 Q CA -0.486 55.160 55.803 -0.262 0.000 0.947 31 Q CB 1.298 29.834 28.738 -0.337 0.000 1.218 31 Q HN 0.826 nan 8.270 nan 0.000 0.547 32 A N 1.795 124.598 122.820 -0.029 0.000 2.507 32 A HA -0.036 4.285 4.320 0.001 0.000 0.235 32 A C 1.016 178.541 177.584 -0.097 0.000 1.070 32 A CA -0.141 51.876 52.037 -0.034 0.000 0.768 32 A CB 0.405 19.417 19.000 0.020 0.000 1.011 32 A HN 0.623 nan 8.150 nan 0.000 0.502 33 E N 0.873 121.005 120.200 -0.113 0.000 2.268 33 E HA -0.145 4.206 4.350 0.001 0.000 0.195 33 E C 0.613 177.070 176.600 -0.238 0.000 0.995 33 E CA 1.320 57.606 56.400 -0.190 0.000 0.836 33 E CB -0.153 29.486 29.700 -0.101 0.000 0.763 33 E HN 0.830 nan 8.360 nan 0.000 0.491 34 D N -1.232 119.142 120.400 -0.043 0.000 2.336 34 D HA -0.111 4.530 4.640 0.001 0.000 0.228 34 D C -0.320 176.205 176.300 0.375 0.000 1.120 34 D CA -0.639 53.466 54.000 0.175 0.000 0.839 34 D CB -0.647 40.283 40.800 0.218 0.000 0.932 34 D HN 0.054 nan 8.370 nan 0.000 0.509 35 Y N -2.467 117.918 120.300 0.142 0.000 4.272 35 Y HA -0.201 4.350 4.550 0.001 0.000 0.232 35 Y C -0.626 175.201 175.900 -0.122 0.000 1.149 35 Y CA 0.054 58.159 58.100 0.009 0.000 1.961 35 Y CB -2.569 35.883 38.460 -0.014 0.000 1.611 35 Y HN 0.142 nan 8.280 nan 0.000 0.682 36 W N -0.440 120.836 121.300 -0.040 0.000 2.666 36 W HA 0.660 5.320 4.660 -0.000 0.000 0.334 36 W C -0.314 176.141 176.519 -0.106 0.000 1.051 36 W CA -0.935 56.325 57.345 -0.142 0.000 1.224 36 W CB 0.718 30.113 29.460 -0.110 0.000 1.405 36 W HN -0.204 nan 8.180 nan 0.000 0.513 37 Y N 1.864 121.919 120.300 -0.409 0.000 2.361 37 Y HA 0.329 4.880 4.550 0.001 0.000 0.332 37 Y C 0.325 175.921 175.900 -0.506 0.000 1.101 37 Y CA -1.902 55.834 58.100 -0.608 0.000 1.137 37 Y CB 1.206 38.989 38.460 -1.129 0.000 1.207 37 Y HN 0.341 nan 8.280 nan 0.000 0.463 38 E N 2.194 122.304 120.200 -0.150 0.000 2.129 38 E HA 0.735 5.086 4.350 0.001 0.000 0.268 38 E C -0.919 175.663 176.600 -0.029 0.000 0.900 38 E CA -0.705 55.656 56.400 -0.064 0.000 0.755 38 E CB 1.784 31.462 29.700 -0.037 0.000 1.117 38 E HN 0.656 nan 8.360 nan 0.000 0.410 39 A N 2.894 125.764 122.820 0.083 0.000 2.533 39 A HA 0.594 4.915 4.320 0.001 0.000 0.293 39 A C -2.067 175.675 177.584 0.263 0.000 1.228 39 A CA -0.685 51.459 52.037 0.178 0.000 0.689 39 A CB 1.241 20.404 19.000 0.272 0.000 1.303 39 A HN 0.563 nan 8.150 nan 0.000 0.444 40 Y N 1.691 122.067 120.300 0.126 0.000 2.350 40 Y HA 0.535 5.086 4.550 0.001 0.000 0.338 40 Y C 0.034 176.005 175.900 0.118 0.000 0.961 40 Y CA -0.938 57.226 58.100 0.106 0.000 1.100 40 Y CB 1.244 39.746 38.460 0.070 0.000 1.179 40 Y HN 0.823 nan 8.280 nan 0.000 0.454 44 T N -1.811 112.682 114.554 -0.103 0.000 3.067 44 T HA 0.226 4.576 4.350 0.001 0.000 0.257 44 T C 1.252 175.891 174.700 -0.102 0.000 1.105 44 T CA 1.003 63.055 62.100 -0.081 0.000 1.104 44 T CB 0.552 69.380 68.868 -0.066 0.000 0.925 44 T HN 0.668 nan 8.240 nan 0.000 0.498 45 G N 1.271 109.929 108.800 -0.237 0.000 2.246 45 G HA2 0.073 4.034 3.960 0.001 0.000 0.273 45 G HA3 0.073 4.034 3.960 0.001 0.000 0.273 45 G C 0.111 174.945 174.900 -0.110 0.000 1.055 45 G CA 0.012 44.986 45.100 -0.211 0.000 0.851 45 G HN 1.200 nan 8.290 nan 0.000 0.500 46 A N -0.744 121.938 122.820 -0.231 0.000 2.330 46 A HA 0.962 5.283 4.320 0.001 0.000 0.329 46 A C 0.256 177.853 177.584 0.022 0.000 1.135 46 A CA -0.390 51.628 52.037 -0.031 0.000 0.817 46 A CB 1.362 20.356 19.000 -0.011 0.000 1.269 46 A HN 0.706 nan 8.150 nan 0.000 0.469 47 R N -0.247 120.337 120.500 0.140 0.000 2.740 47 R HA 0.672 5.013 4.340 0.001 0.000 0.282 47 R C -0.112 176.282 176.300 0.157 0.000 0.969 47 R CA 0.309 56.525 56.100 0.193 0.000 0.918 47 R CB 2.113 32.544 30.300 0.219 0.000 1.175 47 R HN 1.429 nan 8.270 nan 0.000 0.464 48 G N 0.839 109.745 108.800 0.178 0.000 2.317 48 G HA2 0.302 4.262 3.960 0.001 0.000 0.293 48 G HA3 0.302 4.262 3.960 0.001 0.000 0.293 48 G C -1.550 173.476 174.900 0.209 0.000 1.287 48 G CA -0.204 45.004 45.100 0.181 0.000 0.850 48 G HN 0.655 nan 8.290 nan 0.000 0.515 49 V N -1.576 118.477 119.914 0.232 0.000 2.815 49 V HA 1.001 5.122 4.120 0.001 0.000 0.314 49 V C -0.446 175.916 176.094 0.447 0.000 1.064 49 V CA -0.891 61.544 62.300 0.226 0.000 0.952 49 V CB 1.156 33.069 31.823 0.151 0.000 1.020 49 V HN 1.892 nan 8.190 nan 0.000 0.439 50 F N 0.386 120.507 119.950 0.284 0.000 2.668 50 F HA 0.936 5.464 4.527 0.002 0.000 0.309 50 F C -3.318 172.185 175.800 -0.494 0.000 1.117 50 F CA -2.997 54.894 58.000 -0.181 0.000 0.951 50 F CB 0.962 39.736 39.000 -0.377 0.000 1.323 50 F HN 0.332 nan 8.300 nan 0.000 0.451 51 P HA 0.202 nan 4.420 nan 0.000 0.267 51 P C 0.434 177.476 177.300 -0.429 0.000 1.209 51 P CA 0.686 63.266 63.100 -0.867 0.000 0.763 51 P CB 1.107 32.318 31.700 -0.815 0.000 0.816 52 A N 3.868 126.269 122.820 -0.699 0.000 1.915 52 A HA -0.278 4.043 4.320 0.001 0.000 0.220 52 A C 1.398 178.529 177.584 -0.756 0.000 1.198 52 A CA 1.943 53.261 52.037 -1.198 0.000 0.647 52 A CB -2.025 16.338 19.000 -1.062 0.000 0.825 52 A HN 0.596 nan 8.150 nan 0.000 0.456 53 Y N -2.404 117.820 120.300 -0.128 0.000 2.680 53 Y HA -0.063 4.487 4.550 0.001 0.000 0.303 53 Y C 1.469 177.445 175.900 0.126 0.000 1.166 53 Y CA 0.588 58.704 58.100 0.027 0.000 1.344 53 Y CB -0.552 37.932 38.460 0.041 0.000 1.002 53 Y HN 0.442 nan 8.280 nan 0.000 0.537 54 Y N -0.407 119.936 120.300 0.072 0.000 2.529 54 Y HA 0.382 4.932 4.550 0.001 0.000 0.290 54 Y C 1.040 176.850 175.900 -0.150 0.000 1.177 54 Y CA -0.242 57.886 58.100 0.046 0.000 1.305 54 Y CB -0.064 38.333 38.460 -0.106 0.000 1.047 54 Y HN -0.020 nan 8.280 nan 0.000 0.522 55 A N 0.270 123.136 122.820 0.076 0.000 2.515 55 A HA 0.776 5.097 4.320 0.001 0.000 0.296 55 A C -0.868 176.826 177.584 0.183 0.000 1.094 55 A CA -0.757 51.346 52.037 0.110 0.000 0.718 55 A CB 1.268 20.459 19.000 0.318 0.000 1.307 55 A HN 0.185 nan 8.150 nan 0.000 0.408 56 I N -1.948 118.726 120.570 0.173 0.000 2.892 56 I HA 0.683 4.853 4.170 0.001 0.000 0.306 56 I C -0.436 175.761 176.117 0.133 0.000 1.078 56 I CA -0.825 60.565 61.300 0.149 0.000 1.032 56 I CB 1.994 40.007 38.000 0.020 0.000 1.229 56 I HN 0.663 nan 8.210 nan 0.000 0.435 57 E N 2.626 122.815 120.200 -0.018 0.000 2.331 57 E HA 0.405 4.755 4.350 0.001 0.000 0.272 57 E C -0.424 176.081 176.600 -0.158 0.000 1.036 57 E CA -0.802 55.419 56.400 -0.300 0.000 0.864 57 E CB 1.997 31.532 29.700 -0.274 0.000 1.035 57 E HN 0.551 nan 8.360 nan 0.000 0.408 58 V N -0.114 119.696 119.914 -0.173 0.000 2.837 58 V HA 0.555 4.675 4.120 0.001 0.000 0.310 58 V C -0.071 175.976 176.094 -0.078 0.000 1.059 58 V CA -0.591 61.659 62.300 -0.083 0.000 1.004 58 V CB 1.806 33.600 31.823 -0.047 0.000 1.045 58 V HN 0.564 nan 8.190 nan 0.000 0.465 59 T N 3.305 117.831 114.554 -0.047 0.000 2.807 59 T HA 0.470 4.820 4.350 0.001 0.000 0.279 59 T C -0.118 174.567 174.700 -0.026 0.000 0.993 59 T CA -0.740 61.337 62.100 -0.038 0.000 0.970 59 T CB 1.367 70.217 68.868 -0.029 0.000 0.950 59 T HN 0.788 nan 8.240 nan 0.000 0.441 60 K N 0.000 120.386 120.400 -0.023 0.000 2.780 60 K HA 0.000 4.321 4.320 0.001 0.000 0.191 60 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 60 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 60 K HN 0.000 nan 8.250 nan 0.000 0.543