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 3mb2_1_D DATA FIRST_RESID 1 DATA SEQUENCE PMLEVFYSGD RPPDRTRKQA FAAEASAIFQ RVIGTPPGRL QLIIQIVSPE DATA SEQUENCE NTLAVIDL 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.179 177.300 -0.202 0.000 1.155 1 P CA 0.000 63.015 63.100 -0.142 0.000 0.800 1 P CB 0.000 31.574 31.700 -0.210 0.000 0.726 2 M N 1.512 121.033 119.600 -0.133 0.000 2.465 2 M HA 0.629 5.118 4.480 0.016 0.000 0.316 2 M C -1.847 174.415 176.300 -0.064 0.000 1.121 2 M CA -0.912 54.327 55.300 -0.102 0.000 0.934 2 M CB 1.893 34.470 32.600 -0.039 0.000 1.692 2 M HN 0.451 nan 8.290 nan 0.000 0.444 3 L N 4.259 125.448 121.223 -0.058 0.000 2.404 3 L HA 0.530 4.879 4.340 0.016 0.000 0.272 3 L C -1.405 175.482 176.870 0.028 0.000 0.980 3 L CA -0.309 54.555 54.840 0.039 0.000 0.836 3 L CB 1.980 44.083 42.059 0.074 0.000 1.238 3 L HN 0.825 nan 8.230 nan 0.000 0.408 4 E N 3.420 123.639 120.200 0.031 0.000 2.175 4 E HA 0.465 4.824 4.350 0.016 0.000 0.278 4 E C -1.133 175.394 176.600 -0.122 0.000 0.969 4 E CA -0.569 55.771 56.400 -0.099 0.000 0.796 4 E CB 2.739 32.386 29.700 -0.087 0.000 1.104 4 E HN 0.280 nan 8.360 nan 0.000 0.395 5 V N 4.135 123.898 119.914 -0.252 0.000 2.459 5 V HA 0.380 4.509 4.120 0.016 0.000 0.295 5 V C -0.888 174.963 176.094 -0.405 0.000 1.029 5 V CA -0.736 61.456 62.300 -0.181 0.000 0.874 5 V CB 0.676 32.428 31.823 -0.119 0.000 0.985 5 V HN 0.548 nan 8.190 nan 0.000 0.438 6 F N 4.690 124.658 119.950 0.030 0.000 2.403 6 F HA 0.525 5.058 4.527 0.010 0.000 0.355 6 F C -0.424 175.398 175.800 0.036 0.000 1.119 6 F CA -0.567 57.450 58.000 0.029 0.000 1.007 6 F CB 1.140 40.144 39.000 0.006 0.000 1.194 6 F HN 0.508 nan 8.300 nan 0.000 0.443 7 Y N 2.187 122.526 120.300 0.064 0.000 2.393 7 Y HA 0.680 5.210 4.550 -0.034 0.000 0.341 7 Y C -0.652 175.267 175.900 0.033 0.000 0.988 7 Y CA -0.532 57.578 58.100 0.017 0.000 1.078 7 Y CB 1.781 40.209 38.460 -0.054 0.000 1.203 7 Y HN 0.497 nan 8.280 nan 0.000 0.453 8 S N 3.582 118.793 115.700 -0.816 0.000 2.614 8 S HA 0.853 5.333 4.470 0.016 0.000 0.275 8 S C -0.776 173.414 174.600 -0.683 0.000 1.161 8 S CA 0.088 57.990 58.200 -0.496 0.000 0.969 8 S CB 1.076 64.150 63.200 -0.210 0.000 1.059 8 S HN 1.294 nan 8.310 nan 0.000 0.482 9 G N 2.171 110.799 108.800 -0.287 0.000 2.495 9 G HA2 0.313 4.282 3.960 0.016 0.000 0.294 9 G HA3 0.313 4.282 3.960 0.016 0.000 0.294 9 G C -0.403 174.534 174.900 0.062 0.000 1.397 9 G CA -0.549 44.491 45.100 -0.100 0.000 0.790 9 G HN 0.515 nan 8.290 nan 0.000 0.486 10 D N -0.176 120.263 120.400 0.064 0.000 2.144 10 D HA -0.061 4.588 4.640 0.016 0.000 0.199 10 D C 0.920 177.268 176.300 0.080 0.000 0.984 10 D CA 1.182 55.215 54.000 0.055 0.000 0.834 10 D CB 0.204 41.028 40.800 0.040 0.000 0.955 10 D HN 0.408 nan 8.370 nan 0.000 0.465 11 R N 1.182 121.755 120.500 0.121 0.000 2.352 11 R HA 0.373 4.723 4.340 0.016 0.000 0.304 11 R C -2.699 173.663 176.300 0.103 0.000 1.104 11 R CA -1.797 54.358 56.100 0.092 0.000 0.991 11 R CB 0.332 30.664 30.300 0.053 0.000 1.140 11 R HN -0.192 nan 8.270 nan 0.000 0.540 12 P HA 0.048 nan 4.420 nan 0.000 0.262 12 P C -2.035 175.180 177.300 -0.141 0.000 1.182 12 P CA -0.659 62.431 63.100 -0.016 0.000 0.761 12 P CB 0.059 31.769 31.700 0.017 0.000 0.795 13 P HA 0.021 nan 4.420 nan 0.000 0.265 13 P C 0.004 177.227 177.300 -0.129 0.000 1.193 13 P CA 0.146 63.103 63.100 -0.238 0.000 0.765 13 P CB 0.385 31.884 31.700 -0.334 0.000 0.823 14 D N 1.960 122.310 120.400 -0.084 0.000 2.352 14 D HA -0.037 4.613 4.640 0.016 0.000 0.238 14 D C 1.315 177.588 176.300 -0.046 0.000 1.286 14 D CA -0.273 53.696 54.000 -0.052 0.000 0.923 14 D CB 0.572 41.351 40.800 -0.035 0.000 1.146 14 D HN 0.341 nan 8.370 nan 0.000 0.471 15 R N -0.665 119.818 120.500 -0.028 0.000 2.073 15 R HA -0.149 4.200 4.340 0.016 0.000 0.234 15 R C 1.910 178.204 176.300 -0.009 0.000 1.134 15 R CA 1.920 58.009 56.100 -0.018 0.000 0.952 15 R CB -0.689 29.604 30.300 -0.012 0.000 0.850 15 R HN 0.611 nan 8.270 nan 0.000 0.433 16 T N 0.760 115.308 114.554 -0.009 0.000 2.649 16 T HA -0.239 4.121 4.350 0.016 0.000 0.268 16 T C 1.782 176.485 174.700 0.004 0.000 1.036 16 T CA 2.038 64.136 62.100 -0.002 0.000 1.157 16 T CB -0.267 68.599 68.868 -0.004 0.000 0.861 16 T HN 0.411 nan 8.240 nan 0.000 0.445 17 R N 0.681 121.175 120.500 -0.011 0.000 2.096 17 R HA -0.013 4.336 4.340 0.016 0.000 0.235 17 R C 2.574 178.893 176.300 0.032 0.000 1.127 17 R CA 1.195 57.292 56.100 -0.006 0.000 0.968 17 R CB -0.136 30.128 30.300 -0.061 0.000 0.861 17 R HN 0.397 nan 8.270 nan 0.000 0.440 18 K N 0.430 120.841 120.400 0.018 0.000 2.116 18 K HA -0.099 4.230 4.320 0.016 0.000 0.203 18 K C 2.180 178.838 176.600 0.097 0.000 1.052 18 K CA 1.016 57.340 56.287 0.062 0.000 0.952 18 K CB 0.076 32.585 32.500 0.015 0.000 0.729 18 K HN 0.195 nan 8.250 nan 0.000 0.446 19 Q N 0.350 120.180 119.800 0.050 0.000 2.061 19 Q HA -0.171 4.178 4.340 0.016 0.000 0.204 19 Q C 2.244 178.270 176.000 0.043 0.000 0.984 19 Q CA 1.669 57.493 55.803 0.036 0.000 0.846 19 Q CB -0.252 28.496 28.738 0.017 0.000 0.902 19 Q HN 0.338 nan 8.270 nan 0.000 0.421 20 A N 0.603 123.458 122.820 0.058 0.000 1.883 20 A HA -0.223 4.106 4.320 0.016 0.000 0.217 20 A C 1.889 179.523 177.584 0.083 0.000 1.186 20 A CA 1.511 53.584 52.037 0.060 0.000 0.624 20 A CB -0.826 18.214 19.000 0.067 0.000 0.822 20 A HN 0.468 nan 8.150 nan 0.000 0.444 21 F N 0.752 120.698 119.950 -0.007 0.000 2.163 21 F HA 0.086 4.649 4.527 0.061 0.000 0.297 21 F C 2.500 178.308 175.800 0.014 0.000 1.094 21 F CA 0.807 58.810 58.000 0.004 0.000 1.290 21 F CB -0.548 38.450 39.000 -0.004 0.000 1.017 21 F HN 0.257 nan 8.300 nan 0.000 0.483 22 A N 0.728 123.526 122.820 -0.036 0.000 1.873 22 A HA -0.178 4.151 4.320 0.016 0.000 0.218 22 A C 2.450 179.934 177.584 -0.167 0.000 1.193 22 A CA 2.380 54.347 52.037 -0.116 0.000 0.629 22 A CB -1.661 17.337 19.000 -0.004 0.000 0.826 22 A HN 0.508 nan 8.150 nan 0.000 0.447 23 A N -0.472 122.288 122.820 -0.100 0.000 1.930 23 A HA -0.126 4.203 4.320 0.016 0.000 0.217 23 A C 1.905 179.426 177.584 -0.104 0.000 1.175 23 A CA 1.528 53.517 52.037 -0.079 0.000 0.627 23 A CB -0.537 18.439 19.000 -0.040 0.000 0.815 23 A HN 0.663 nan 8.150 nan 0.000 0.443 24 E N 0.050 120.166 120.200 -0.140 0.000 2.058 24 E HA -0.164 4.195 4.350 0.016 0.000 0.194 24 E C 2.344 178.828 176.600 -0.194 0.000 0.997 24 E CA 1.055 57.368 56.400 -0.144 0.000 0.801 24 E CB -0.369 29.256 29.700 -0.125 0.000 0.746 24 E HN 0.600 nan 8.360 nan 0.000 0.450 25 A N 1.255 123.845 122.820 -0.383 0.000 1.908 25 A HA -0.219 4.110 4.320 0.016 0.000 0.218 25 A C 2.388 179.984 177.584 0.020 0.000 1.181 25 A CA 1.898 53.785 52.037 -0.251 0.000 0.627 25 A CB -0.545 18.181 19.000 -0.457 0.000 0.818 25 A HN 0.128 nan 8.150 nan 0.000 0.445 26 S N -0.398 115.274 115.700 -0.047 0.000 2.368 26 S HA 0.008 4.487 4.470 0.016 0.000 0.224 26 S C 2.302 176.930 174.600 0.047 0.000 1.029 26 S CA 1.110 59.319 58.200 0.014 0.000 0.988 26 S CB -0.433 62.750 63.200 -0.030 0.000 0.838 26 S HN 0.805 nan 8.310 nan 0.000 0.462 27 A N 1.268 124.087 122.820 -0.001 0.000 1.930 27 A HA -0.002 4.327 4.320 0.016 0.000 0.217 27 A C 2.043 179.627 177.584 0.001 0.000 1.175 27 A CA 1.020 53.056 52.037 -0.003 0.000 0.627 27 A CB -0.630 18.357 19.000 -0.023 0.000 0.815 27 A HN 0.478 nan 8.150 nan 0.000 0.443 28 I N -1.922 118.638 120.570 -0.017 0.000 2.202 28 I HA -0.232 3.947 4.170 0.016 0.000 0.242 28 I C 2.248 178.307 176.117 -0.098 0.000 1.091 28 I CA 1.361 62.614 61.300 -0.079 0.000 1.368 28 I CB -0.386 37.529 38.000 -0.141 0.000 1.058 28 I HN 0.310 nan 8.210 nan 0.000 0.410 29 F N 0.868 120.787 119.950 -0.052 0.000 2.126 29 F HA -0.292 4.241 4.527 0.009 0.000 0.299 29 F C 2.779 178.561 175.800 -0.029 0.000 1.096 29 F CA 1.928 59.906 58.000 -0.037 0.000 1.255 29 F CB -0.525 38.452 39.000 -0.040 0.000 0.997 29 F HN 0.132 nan 8.300 nan 0.000 0.479 30 Q N 0.528 120.413 119.800 0.142 0.000 2.050 30 Q HA -0.245 4.104 4.340 0.016 0.000 0.202 30 Q C 2.522 178.541 176.000 0.032 0.000 0.980 30 Q CA 1.719 57.564 55.803 0.071 0.000 0.840 30 Q CB -0.236 28.527 28.738 0.042 0.000 0.898 30 Q HN 0.330 nan 8.270 nan 0.000 0.424 31 R N -0.333 120.172 120.500 0.008 0.000 2.075 31 R HA -0.092 4.258 4.340 0.016 0.000 0.232 31 R C 1.989 178.277 176.300 -0.021 0.000 1.126 31 R CA 1.483 57.577 56.100 -0.011 0.000 0.963 31 R CB 0.048 30.335 30.300 -0.022 0.000 0.858 31 R HN 0.254 nan 8.270 nan 0.000 0.435 32 V N 1.455 121.342 119.914 -0.045 0.000 2.446 32 V HA -0.096 4.033 4.120 0.016 0.000 0.244 32 V C 2.029 178.106 176.094 -0.029 0.000 1.039 32 V CA 1.658 63.922 62.300 -0.060 0.000 1.045 32 V CB -0.053 31.694 31.823 -0.127 0.000 0.681 32 V HN 0.525 nan 8.190 nan 0.000 0.459 33 I N -2.627 117.945 120.570 0.003 0.000 4.081 33 I HA 0.619 4.798 4.170 0.016 0.000 0.333 33 I C 1.215 177.363 176.117 0.053 0.000 1.413 33 I CA 0.618 61.941 61.300 0.039 0.000 1.110 33 I CB 0.514 38.557 38.000 0.071 0.000 1.082 33 I HN 0.316 nan 8.210 nan 0.000 0.402 34 G N 1.592 110.420 108.800 0.046 0.000 2.159 34 G HA2 -0.261 3.709 3.960 0.016 0.000 0.256 34 G HA3 -0.261 3.709 3.960 0.016 0.000 0.256 34 G C 0.289 175.218 174.900 0.048 0.000 0.977 34 G CA 0.406 45.529 45.100 0.039 0.000 0.652 34 G HN 0.456 nan 8.290 nan 0.000 0.531 35 T N 3.251 117.853 114.554 0.079 0.000 2.792 35 T HA 0.388 4.747 4.350 0.016 0.000 0.286 35 T C -1.713 173.006 174.700 0.032 0.000 0.970 35 T CA 0.109 62.245 62.100 0.061 0.000 1.187 35 T CB 1.076 70.001 68.868 0.095 0.000 0.915 35 T HN 0.204 nan 8.240 nan 0.000 0.529 36 P HA 0.183 nan 4.420 nan 0.000 0.269 36 P C -2.284 175.011 177.300 -0.007 0.000 1.209 36 P CA -1.379 61.722 63.100 0.002 0.000 0.776 36 P CB -0.185 31.513 31.700 -0.004 0.000 0.876 37 P HA 0.114 nan 4.420 nan 0.000 0.274 37 P C -0.122 177.164 177.300 -0.023 0.000 1.231 37 P CA -0.040 63.049 63.100 -0.018 0.000 0.790 37 P CB 0.600 32.292 31.700 -0.014 0.000 0.951 38 G N 2.441 111.222 108.800 -0.031 0.000 2.741 38 G HA2 0.142 4.111 3.960 0.016 0.000 0.336 38 G HA3 0.142 4.111 3.960 0.016 0.000 0.336 38 G C 0.876 175.744 174.900 -0.053 0.000 1.022 38 G CA -0.486 44.587 45.100 -0.046 0.000 1.193 38 G HN 0.326 nan 8.290 nan 0.000 0.455 39 R N 1.274 121.737 120.500 -0.061 0.000 2.246 39 R HA 0.049 4.399 4.340 0.016 0.000 0.199 39 R C 0.875 177.105 176.300 -0.117 0.000 0.984 39 R CA -0.442 55.615 56.100 -0.071 0.000 1.015 39 R CB -0.106 30.160 30.300 -0.056 0.000 0.930 39 R HN 0.476 nan 8.270 nan 0.000 0.475 40 L N 3.129 124.253 121.223 -0.165 0.000 2.559 40 L HA -0.064 4.286 4.340 0.016 0.000 0.274 40 L C -0.222 176.533 176.870 -0.191 0.000 1.205 40 L CA 0.647 55.324 54.840 -0.271 0.000 0.907 40 L CB 0.486 42.331 42.059 -0.357 0.000 1.153 40 L HN -0.038 nan 8.230 nan 0.000 0.490 41 Q N 5.744 125.434 119.800 -0.184 0.000 2.406 41 Q HA 0.308 4.657 4.340 0.016 0.000 0.242 41 Q C -0.817 175.117 176.000 -0.110 0.000 1.036 41 Q CA -0.338 55.394 55.803 -0.117 0.000 0.904 41 Q CB 1.112 29.796 28.738 -0.090 0.000 1.244 41 Q HN 0.609 nan 8.270 nan 0.000 0.478 42 L N 3.896 125.071 121.223 -0.081 0.000 2.309 42 L HA 0.580 4.930 4.340 0.016 0.000 0.282 42 L C -0.974 175.878 176.870 -0.030 0.000 1.036 42 L CA -0.261 54.553 54.840 -0.044 0.000 0.806 42 L CB 0.999 43.045 42.059 -0.022 0.000 1.220 42 L HN 0.503 nan 8.230 nan 0.000 0.429 43 I N 6.700 127.250 120.570 -0.034 0.000 2.531 43 I HA 0.348 4.527 4.170 0.016 0.000 0.283 43 I C -0.872 175.180 176.117 -0.109 0.000 1.083 43 I CA -0.315 60.944 61.300 -0.068 0.000 1.071 43 I CB 1.580 39.526 38.000 -0.091 0.000 1.210 43 I HN 0.488 nan 8.210 nan 0.000 0.450 44 I N 5.866 126.386 120.570 -0.083 0.000 2.336 44 I HA 0.302 4.482 4.170 0.016 0.000 0.292 44 I C -0.265 175.773 176.117 -0.132 0.000 0.991 44 I CA -0.593 60.641 61.300 -0.111 0.000 1.227 44 I CB 1.357 39.324 38.000 -0.055 0.000 1.366 44 I HN 0.455 nan 8.210 nan 0.000 0.466 45 Q N 6.792 126.473 119.800 -0.197 0.000 2.333 45 Q HA 0.479 4.828 4.340 0.016 0.000 0.268 45 Q C -0.907 175.098 176.000 0.007 0.000 1.007 45 Q CA -0.893 54.839 55.803 -0.119 0.000 0.810 45 Q CB 3.005 31.616 28.738 -0.210 0.000 1.264 45 Q HN 0.448 nan 8.270 nan 0.000 0.452 46 I N 3.229 123.830 120.570 0.050 0.000 2.297 46 I HA 0.219 4.398 4.170 0.016 0.000 0.291 46 I C 0.034 176.220 176.117 0.115 0.000 1.033 46 I CA -0.713 60.658 61.300 0.119 0.000 1.253 46 I CB 0.946 38.995 38.000 0.082 0.000 1.396 46 I HN 0.259 nan 8.210 nan 0.000 0.476 47 V N 6.012 126.006 119.914 0.133 0.000 2.383 47 V HA 0.230 4.360 4.120 0.016 0.000 0.275 47 V C 0.799 176.929 176.094 0.061 0.000 1.036 47 V CA -0.672 61.686 62.300 0.097 0.000 0.889 47 V CB 1.510 33.396 31.823 0.105 0.000 0.985 47 V HN 0.900 nan 8.190 nan 0.000 0.459 48 S N 6.226 121.955 115.700 0.048 0.000 2.560 48 S HA 0.177 4.656 4.470 0.016 0.000 0.284 48 S C -1.499 173.108 174.600 0.012 0.000 1.327 48 S CA -0.617 57.603 58.200 0.033 0.000 1.055 48 S CB 0.997 64.214 63.200 0.028 0.000 0.868 48 S HN 0.549 nan 8.310 nan 0.000 0.506 49 P HA -0.097 nan 4.420 nan 0.000 0.217 49 P C 0.860 178.153 177.300 -0.011 0.000 1.148 49 P CA 1.251 64.343 63.100 -0.014 0.000 0.828 49 P CB -0.048 31.646 31.700 -0.011 0.000 0.783 50 E N -1.083 119.115 120.200 -0.003 0.000 2.333 50 E HA -0.115 4.244 4.350 0.016 0.000 0.198 50 E C 0.944 177.542 176.600 -0.004 0.000 1.007 50 E CA 0.797 57.195 56.400 -0.003 0.000 0.845 50 E CB -0.826 28.876 29.700 0.002 0.000 0.766 50 E HN 0.295 nan 8.360 nan 0.000 0.507 51 N N 0.141 118.839 118.700 -0.003 0.000 2.238 51 N HA 0.053 4.802 4.740 0.016 0.000 0.222 51 N C -0.226 175.275 175.510 -0.015 0.000 1.133 51 N CA 0.359 53.407 53.050 -0.004 0.000 0.854 51 N CB 0.775 39.267 38.487 0.009 0.000 1.041 51 N HN 0.248 nan 8.380 nan 0.000 0.510 52 T N -3.914 110.626 114.554 -0.023 0.000 2.724 52 T HA 0.327 4.686 4.350 0.016 0.000 0.274 52 T C 1.099 175.778 174.700 -0.035 0.000 0.984 52 T CA -0.632 61.446 62.100 -0.037 0.000 1.024 52 T CB 0.836 69.674 68.868 -0.049 0.000 1.320 52 T HN -0.230 nan 8.240 nan 0.000 0.555 53 L N 0.383 121.581 121.223 -0.041 0.000 2.265 53 L HA 0.051 4.400 4.340 0.016 0.000 0.215 53 L C 2.757 179.609 176.870 -0.030 0.000 1.117 53 L CA 1.745 56.564 54.840 -0.035 0.000 0.782 53 L CB -1.126 40.911 42.059 -0.038 0.000 0.914 53 L HN 0.966 nan 8.230 nan 0.000 0.441 54 A N -1.046 121.754 122.820 -0.034 0.000 2.248 54 A HA -0.107 4.223 4.320 0.016 0.000 0.210 54 A C 2.193 179.765 177.584 -0.021 0.000 1.174 54 A CA 0.901 52.920 52.037 -0.029 0.000 0.750 54 A CB -0.486 18.492 19.000 -0.036 0.000 0.780 54 A HN 0.265 nan 8.150 nan 0.000 0.478 55 V N -0.419 119.484 119.914 -0.019 0.000 2.809 55 V HA -0.163 3.967 4.120 0.016 0.000 0.256 55 V C 2.074 178.161 176.094 -0.012 0.000 1.080 55 V CA 1.707 63.998 62.300 -0.014 0.000 1.102 55 V CB -0.472 31.343 31.823 -0.013 0.000 0.705 55 V HN 0.614 nan 8.190 nan 0.000 0.475 56 I N 0.243 120.805 120.570 -0.014 0.000 2.163 56 I HA -0.134 4.045 4.170 0.016 0.000 0.243 56 I C 0.821 176.931 176.117 -0.010 0.000 1.085 56 I CA 1.764 63.057 61.300 -0.012 0.000 1.347 56 I CB -0.014 37.978 38.000 -0.013 0.000 1.044 56 I HN 0.339 nan 8.210 nan 0.000 0.408 57 D N 0.102 120.495 120.400 -0.011 0.000 2.389 57 D HA 0.418 5.067 4.640 0.016 0.000 0.256 57 D C -0.558 175.737 176.300 -0.009 0.000 1.239 57 D CA -0.248 53.746 54.000 -0.009 0.000 0.925 57 D CB 0.691 41.485 40.800 -0.009 0.000 1.145 57 D HN -0.086 nan 8.370 nan 0.000 0.542 58 L N 0.000 121.219 121.223 -0.007 0.000 2.949 58 L HA 0.000 4.349 4.340 0.016 0.000 0.249 58 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 58 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 58 L HN 0.000 nan 8.230 nan 0.000 0.502