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 3l4f_1_B DATA FIRST_RESID 586 DATA SEQUENCE MEKSLVDTVY ALKDEVQELR QDNKKMKKSL EEEQRARKDL EKLVRKVLKN DATA SEQUENCE MNDPAWDETN L 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 586 M HA 0.000 nan 4.480 nan 0.000 0.227 586 M C 0.000 176.307 176.300 0.012 0.000 1.140 586 M CA 0.000 55.306 55.300 0.010 0.000 0.988 586 M CB 0.000 32.606 32.600 0.010 0.000 1.302 587 E N 1.427 121.636 120.200 0.015 0.000 2.713 587 E HA 0.138 4.487 4.350 -0.000 0.000 0.201 587 E C 1.418 178.034 176.600 0.026 0.000 0.935 587 E CA 0.437 56.847 56.400 0.018 0.000 1.273 587 E CB 0.522 30.232 29.700 0.015 0.000 1.221 587 E HN 0.728 nan 8.360 nan 0.000 0.547 588 K N 1.207 121.622 120.400 0.026 0.000 2.026 588 K HA -0.103 4.216 4.320 -0.000 0.000 0.208 588 K C 2.173 178.797 176.600 0.039 0.000 1.048 588 K CA 1.783 58.089 56.287 0.033 0.000 0.929 588 K CB -0.184 32.329 32.500 0.022 0.000 0.713 588 K HN -0.023 nan 8.250 nan 0.000 0.439 589 S N 0.624 116.341 115.700 0.028 0.000 2.387 589 S HA -0.176 4.294 4.470 -0.000 0.000 0.230 589 S C 1.928 176.549 174.600 0.036 0.000 1.035 589 S CA 1.328 59.546 58.200 0.029 0.000 1.014 589 S CB -0.310 62.901 63.200 0.019 0.000 0.836 589 S HN 0.409 nan 8.310 nan 0.000 0.466 590 L N 1.444 122.687 121.223 0.033 0.000 2.027 590 L HA 0.041 4.381 4.340 -0.000 0.000 0.206 590 L C 2.367 179.264 176.870 0.045 0.000 1.074 590 L CA 1.631 56.489 54.840 0.030 0.000 0.745 590 L CB -0.855 41.215 42.059 0.018 0.000 0.898 590 L HN 0.218 nan 8.230 nan 0.000 0.433 591 V N 0.141 120.095 119.914 0.066 0.000 2.231 591 V HA -0.365 3.755 4.120 -0.000 0.000 0.248 591 V C 2.333 178.549 176.094 0.203 0.000 1.054 591 V CA 2.060 64.431 62.300 0.118 0.000 1.015 591 V CB -0.950 30.974 31.823 0.168 0.000 0.638 591 V HN 0.458 nan 8.190 nan 0.000 0.444 592 D N 0.112 120.611 120.400 0.165 0.000 2.192 592 D HA -0.216 4.424 4.640 -0.000 0.000 0.189 592 D C 2.238 178.623 176.300 0.142 0.000 1.007 592 D CA 2.319 56.407 54.000 0.146 0.000 0.859 592 D CB -0.744 40.097 40.800 0.067 0.000 0.936 592 D HN 0.465 nan 8.370 nan 0.000 0.447 593 T N 0.740 115.346 114.554 0.086 0.000 2.652 593 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 593 T C 2.285 177.018 174.700 0.055 0.000 1.039 593 T CA 1.356 63.491 62.100 0.058 0.000 1.153 593 T CB -0.614 68.273 68.868 0.032 0.000 0.863 593 T HN -0.026 nan 8.240 nan 0.000 0.428 594 V N 0.310 120.241 119.914 0.030 0.000 2.250 594 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 594 V C 2.112 178.187 176.094 -0.031 0.000 1.060 594 V CA 1.835 64.113 62.300 -0.037 0.000 1.030 594 V CB -0.835 30.917 31.823 -0.118 0.000 0.643 594 V HN 0.536 nan 8.190 nan 0.000 0.445 595 Y N 0.263 120.563 120.300 0.000 0.000 2.165 595 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 595 Y C 2.498 178.398 175.900 0.000 0.000 1.155 595 Y CA 1.684 59.784 58.100 0.000 0.000 1.164 595 Y CB -0.613 37.847 38.460 0.000 0.000 0.978 595 Y HN 0.231 nan 8.280 nan 0.000 0.513 596 A N -0.250 122.668 122.820 0.164 0.000 1.969 596 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 596 A C 2.178 179.795 177.584 0.056 0.000 1.169 596 A CA 1.326 53.417 52.037 0.090 0.000 0.635 596 A CB -0.912 18.128 19.000 0.066 0.000 0.810 596 A HN 0.491 nan 8.150 nan 0.000 0.445 597 L N -0.857 120.390 121.223 0.040 0.000 2.141 597 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 597 L C 2.539 179.418 176.870 0.014 0.000 1.094 597 L CA 1.211 56.062 54.840 0.018 0.000 0.763 597 L CB -0.431 41.629 42.059 0.003 0.000 0.908 597 L HN 0.384 nan 8.230 nan 0.000 0.437 598 K N 0.062 120.472 120.400 0.016 0.000 2.032 598 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 598 K C 1.668 178.285 176.600 0.029 0.000 1.048 598 K CA 1.547 57.842 56.287 0.013 0.000 0.927 598 K CB -0.163 32.345 32.500 0.013 0.000 0.712 598 K HN 0.346 nan 8.250 nan 0.000 0.441 599 D N 0.861 121.290 120.400 0.048 0.000 2.078 599 D HA -0.158 4.481 4.640 -0.000 0.000 0.193 599 D C 1.885 178.200 176.300 0.026 0.000 0.990 599 D CA 1.242 55.266 54.000 0.040 0.000 0.827 599 D CB -0.189 40.638 40.800 0.046 0.000 0.975 599 D HN 0.287 nan 8.370 nan 0.000 0.451 600 E N 0.431 120.645 120.200 0.024 0.000 2.049 600 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 600 E C 2.343 178.950 176.600 0.011 0.000 1.007 600 E CA 0.829 57.239 56.400 0.016 0.000 0.809 600 E CB -0.056 29.653 29.700 0.015 0.000 0.749 600 E HN 0.042 nan 8.360 nan 0.000 0.450 601 V N 1.297 121.216 119.914 0.009 0.000 2.392 601 V HA -0.313 3.806 4.120 -0.000 0.000 0.249 601 V C 2.519 178.616 176.094 0.006 0.000 1.059 601 V CA 2.178 64.481 62.300 0.005 0.000 1.051 601 V CB -0.533 31.291 31.823 0.000 0.000 0.658 601 V HN 0.340 nan 8.190 nan 0.000 0.455 602 Q N -0.099 119.707 119.800 0.009 0.000 2.084 602 Q HA -0.293 4.047 4.340 -0.000 0.000 0.202 602 Q C 2.225 178.230 176.000 0.009 0.000 0.978 602 Q CA 2.157 57.966 55.803 0.009 0.000 0.844 602 Q CB -0.121 28.625 28.738 0.014 0.000 0.898 602 Q HN 0.665 nan 8.270 nan 0.000 0.426 603 E N 0.240 120.446 120.200 0.010 0.000 2.118 603 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 603 E C 1.902 178.505 176.600 0.006 0.000 0.992 603 E CA 1.267 57.672 56.400 0.008 0.000 0.804 603 E CB -0.089 29.616 29.700 0.009 0.000 0.741 603 E HN 0.430 nan 8.360 nan 0.000 0.458 604 L N -0.397 120.830 121.223 0.006 0.000 2.109 604 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 604 L C 2.661 179.533 176.870 0.003 0.000 1.086 604 L CA 0.943 55.786 54.840 0.004 0.000 0.760 604 L CB -0.362 41.699 42.059 0.003 0.000 0.910 604 L HN 0.077 nan 8.230 nan 0.000 0.437 605 R N 0.309 120.811 120.500 0.004 0.000 2.080 605 R HA -0.238 4.102 4.340 -0.000 0.000 0.236 605 R C 2.315 178.617 176.300 0.003 0.000 1.137 605 R CA 1.975 58.077 56.100 0.003 0.000 0.943 605 R CB -0.094 30.208 30.300 0.003 0.000 0.846 605 R HN 0.360 nan 8.270 nan 0.000 0.431 606 Q N -0.059 119.744 119.800 0.004 0.000 2.123 606 Q HA -0.108 4.231 4.340 -0.000 0.000 0.199 606 Q C 1.729 177.731 176.000 0.003 0.000 0.966 606 Q CA 1.494 57.299 55.803 0.004 0.000 0.845 606 Q CB 0.073 28.814 28.738 0.005 0.000 0.907 606 Q HN 0.366 nan 8.270 nan 0.000 0.439 607 D N -0.045 120.357 120.400 0.004 0.000 2.263 607 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 607 D C 1.174 177.475 176.300 0.003 0.000 0.971 607 D CA 0.784 54.786 54.000 0.003 0.000 0.867 607 D CB 0.006 40.808 40.800 0.003 0.000 0.929 607 D HN 0.344 nan 8.370 nan 0.000 0.492 608 N N 0.143 118.845 118.700 0.002 0.000 2.290 608 N HA -0.051 4.688 4.740 -0.000 0.000 0.179 608 N C 1.715 177.227 175.510 0.002 0.000 1.016 608 N CA 0.294 53.345 53.050 0.002 0.000 0.871 608 N CB 0.362 38.850 38.487 0.002 0.000 0.987 608 N HN 0.044 nan 8.380 nan 0.000 0.431 609 K N 1.234 121.635 120.400 0.002 0.000 2.097 609 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 609 K C 1.759 178.360 176.600 0.002 0.000 1.050 609 K CA 0.997 57.285 56.287 0.002 0.000 0.938 609 K CB 0.135 32.637 32.500 0.002 0.000 0.718 609 K HN 0.155 nan 8.250 nan 0.000 0.442 610 K N 0.603 121.005 120.400 0.002 0.000 1.965 610 K HA -0.112 4.208 4.320 -0.000 0.000 0.214 610 K C 2.227 178.828 176.600 0.002 0.000 1.046 610 K CA 1.635 57.924 56.287 0.002 0.000 0.944 610 K CB -0.200 32.301 32.500 0.002 0.000 0.726 610 K HN 0.069 nan 8.250 nan 0.000 0.441 611 M N 1.236 120.837 119.600 0.002 0.000 2.110 611 M HA -0.267 4.213 4.480 -0.000 0.000 0.257 611 M C 2.437 178.737 176.300 0.001 0.000 1.071 611 M CA 1.749 57.050 55.300 0.002 0.000 1.096 611 M CB -0.480 32.121 32.600 0.002 0.000 1.300 611 M HN 0.126 nan 8.290 nan 0.000 0.411 612 K N 0.370 120.771 120.400 0.001 0.000 2.228 612 K HA -0.255 4.064 4.320 -0.000 0.000 0.205 612 K C 1.910 178.511 176.600 0.001 0.000 1.045 612 K CA 1.646 57.934 56.287 0.001 0.000 0.931 612 K CB 0.026 32.527 32.500 0.001 0.000 0.727 612 K HN 0.011 nan 8.250 nan 0.000 0.458 613 K N -0.025 120.376 120.400 0.002 0.000 2.128 613 K HA 0.072 4.392 4.320 -0.000 0.000 0.202 613 K C 1.827 178.428 176.600 0.002 0.000 1.050 613 K CA 1.437 57.725 56.287 0.002 0.000 0.966 613 K CB 0.012 32.513 32.500 0.002 0.000 0.759 613 K HN 0.026 nan 8.250 nan 0.000 0.454 614 S N 1.216 116.917 115.700 0.002 0.000 2.356 614 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 614 S C 1.749 176.349 174.600 0.001 0.000 1.032 614 S CA 1.319 59.520 58.200 0.002 0.000 1.005 614 S CB -0.464 62.737 63.200 0.002 0.000 0.867 614 S HN 0.341 nan 8.310 nan 0.000 0.449 615 L N 1.395 122.619 121.223 0.001 0.000 2.127 615 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 615 L C 2.475 179.346 176.870 0.001 0.000 1.089 615 L CA 1.472 56.312 54.840 0.001 0.000 0.757 615 L CB -0.231 41.829 42.059 0.001 0.000 0.899 615 L HN 0.256 nan 8.230 nan 0.000 0.434 616 E N -0.252 119.948 120.200 0.001 0.000 2.216 616 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 616 E C 1.830 178.431 176.600 0.002 0.000 0.988 616 E CA 0.618 57.019 56.400 0.001 0.000 0.834 616 E CB 0.187 29.887 29.700 0.001 0.000 0.772 616 E HN 0.560 nan 8.360 nan 0.000 0.479 617 E N 0.569 120.770 120.200 0.002 0.000 2.046 617 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 617 E C 1.680 178.281 176.600 0.002 0.000 0.982 617 E CA 0.628 57.029 56.400 0.002 0.000 0.800 617 E CB 0.254 29.956 29.700 0.002 0.000 0.756 617 E HN 0.072 nan 8.360 nan 0.000 0.449 618 E N 0.863 121.064 120.200 0.002 0.000 2.058 618 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 618 E C 2.097 178.698 176.600 0.001 0.000 0.997 618 E CA 1.128 57.528 56.400 0.001 0.000 0.801 618 E CB -0.310 29.391 29.700 0.001 0.000 0.746 618 E HN 0.374 nan 8.360 nan 0.000 0.450 619 Q N 0.056 119.857 119.800 0.001 0.000 2.045 619 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 619 Q C 2.401 178.402 176.000 0.002 0.000 0.991 619 Q CA 1.859 57.663 55.803 0.001 0.000 0.851 619 Q CB -0.154 28.585 28.738 0.001 0.000 0.911 619 Q HN 0.092 nan 8.270 nan 0.000 0.418 620 R N 0.184 120.685 120.500 0.002 0.000 2.061 620 R HA -0.138 4.202 4.340 -0.000 0.000 0.230 620 R C 2.187 178.488 176.300 0.002 0.000 1.140 620 R CA 1.375 57.476 56.100 0.002 0.000 0.940 620 R CB -0.542 29.759 30.300 0.002 0.000 0.839 620 R HN 0.275 nan 8.270 nan 0.000 0.429 621 A N 1.857 124.678 122.820 0.002 0.000 1.915 621 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 621 A C 2.338 179.924 177.584 0.002 0.000 1.198 621 A CA 2.070 54.108 52.037 0.002 0.000 0.647 621 A CB -0.761 18.241 19.000 0.002 0.000 0.825 621 A HN 0.528 nan 8.150 nan 0.000 0.456 622 R N -0.246 120.256 120.500 0.002 0.000 2.061 622 R HA -0.127 4.212 4.340 -0.000 0.000 0.230 622 R C 2.136 178.437 176.300 0.002 0.000 1.140 622 R CA 1.763 57.864 56.100 0.002 0.000 0.940 622 R CB -0.329 29.972 30.300 0.002 0.000 0.839 622 R HN 0.525 nan 8.270 nan 0.000 0.429 623 K N 0.367 120.768 120.400 0.002 0.000 2.218 623 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 623 K C 1.684 178.285 176.600 0.003 0.000 1.046 623 K CA 1.677 57.966 56.287 0.002 0.000 0.933 623 K CB -0.094 32.407 32.500 0.002 0.000 0.728 623 K HN 0.323 nan 8.250 nan 0.000 0.454 624 D N 0.999 121.401 120.400 0.003 0.000 2.084 624 D HA -0.105 4.534 4.640 -0.000 0.000 0.196 624 D C 1.966 178.269 176.300 0.004 0.000 0.985 624 D CA 0.869 54.871 54.000 0.004 0.000 0.826 624 D CB -0.189 40.613 40.800 0.004 0.000 0.978 624 D HN 0.085 nan 8.370 nan 0.000 0.456 625 L N 1.108 122.333 121.223 0.004 0.000 2.051 625 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 625 L C 2.518 179.390 176.870 0.004 0.000 1.076 625 L CA 1.439 56.281 54.840 0.004 0.000 0.758 625 L CB -0.469 41.592 42.059 0.003 0.000 0.890 625 L HN 0.183 nan 8.230 nan 0.000 0.433 626 E N 0.626 120.828 120.200 0.003 0.000 2.033 626 E HA -0.293 4.056 4.350 -0.000 0.000 0.199 626 E C 2.152 178.755 176.600 0.004 0.000 1.011 626 E CA 1.771 58.173 56.400 0.003 0.000 0.815 626 E CB 0.015 29.717 29.700 0.003 0.000 0.755 626 E HN 0.424 nan 8.360 nan 0.000 0.451 627 K N 0.504 120.906 120.400 0.004 0.000 2.063 627 K HA -0.142 4.177 4.320 -0.000 0.000 0.208 627 K C 2.403 179.007 176.600 0.007 0.000 1.048 627 K CA 1.236 57.527 56.287 0.005 0.000 0.928 627 K CB -0.285 32.218 32.500 0.005 0.000 0.713 627 K HN 0.250 nan 8.250 nan 0.000 0.442 628 L N 0.990 122.217 121.223 0.007 0.000 1.943 628 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 628 L C 2.249 179.124 176.870 0.008 0.000 1.074 628 L CA 1.399 56.244 54.840 0.008 0.000 0.759 628 L CB -0.411 41.652 42.059 0.008 0.000 0.888 628 L HN -0.010 nan 8.230 nan 0.000 0.433 629 V N 0.942 120.860 119.914 0.006 0.000 2.363 629 V HA -0.391 3.729 4.120 -0.000 0.000 0.254 629 V C 2.743 178.840 176.094 0.006 0.000 1.074 629 V CA 2.517 64.820 62.300 0.005 0.000 1.069 629 V CB -1.100 30.725 31.823 0.003 0.000 0.659 629 V HN 0.638 nan 8.190 nan 0.000 0.455 630 R N 1.190 121.694 120.500 0.006 0.000 2.083 630 R HA -0.263 4.077 4.340 -0.000 0.000 0.237 630 R C 2.313 178.618 176.300 0.009 0.000 1.137 630 R CA 2.267 58.371 56.100 0.006 0.000 0.951 630 R CB -0.699 29.605 30.300 0.006 0.000 0.851 630 R HN 0.519 nan 8.270 nan 0.000 0.434 631 K N 1.154 121.560 120.400 0.011 0.000 1.987 631 K HA -0.164 4.156 4.320 -0.000 0.000 0.216 631 K C 2.045 178.655 176.600 0.017 0.000 1.051 631 K CA 2.192 58.488 56.287 0.015 0.000 0.942 631 K CB -0.278 32.232 32.500 0.017 0.000 0.722 631 K HN 0.134 nan 8.250 nan 0.000 0.444 632 V N 2.091 122.014 119.914 0.015 0.000 2.220 632 V HA -0.339 3.781 4.120 -0.000 0.000 0.250 632 V C 2.504 178.604 176.094 0.010 0.000 1.053 632 V CA 2.340 64.648 62.300 0.014 0.000 1.019 632 V CB -0.578 31.250 31.823 0.008 0.000 0.646 632 V HN 0.427 nan 8.190 nan 0.000 0.455 633 L N -0.591 120.636 121.223 0.006 0.000 2.211 633 L HA -0.275 4.065 4.340 -0.000 0.000 0.216 633 L C 2.400 179.274 176.870 0.006 0.000 1.092 633 L CA 1.700 56.542 54.840 0.003 0.000 0.767 633 L CB -0.420 41.640 42.059 0.002 0.000 0.894 633 L HN 0.345 nan 8.230 nan 0.000 0.437 634 K N -0.617 119.789 120.400 0.011 0.000 2.458 634 K HA 0.018 4.338 4.320 -0.000 0.000 0.194 634 K C 1.024 177.636 176.600 0.019 0.000 1.024 634 K CA 0.197 56.492 56.287 0.013 0.000 1.108 634 K CB 0.104 32.612 32.500 0.014 0.000 0.846 634 K HN 0.505 nan 8.250 nan 0.000 0.518 635 N N -0.807 117.905 118.700 0.021 0.000 2.407 635 N HA 0.029 4.769 4.740 -0.000 0.000 0.182 635 N C 1.212 176.734 175.510 0.020 0.000 1.079 635 N CA -0.170 52.899 53.050 0.031 0.000 0.882 635 N CB 0.328 38.841 38.487 0.043 0.000 1.106 635 N HN -0.033 nan 8.380 nan 0.000 0.461 636 M N 1.960 121.564 119.600 0.006 0.000 2.697 636 M HA -0.073 4.407 4.480 -0.000 0.000 0.275 636 M C 0.570 176.869 176.300 -0.000 0.000 1.103 636 M CA 1.114 56.411 55.300 -0.005 0.000 1.077 636 M CB -1.650 30.944 32.600 -0.010 0.000 1.180 636 M HN 0.175 nan 8.290 nan 0.000 0.513 637 N N 2.682 121.382 118.700 0.000 0.000 2.386 637 N HA -0.110 4.630 4.740 -0.000 0.000 0.273 637 N C -1.112 174.403 175.510 0.008 0.000 1.331 637 N CA 0.644 53.695 53.050 0.002 0.000 0.891 637 N CB -0.354 38.134 38.487 0.002 0.000 1.139 637 N HN 0.345 nan 8.380 nan 0.000 0.487 638 D N -0.538 119.869 120.400 0.010 0.000 3.114 638 D HA -0.072 4.568 4.640 -0.000 0.000 0.253 638 D C -2.273 174.043 176.300 0.026 0.000 1.046 638 D CA -0.278 53.732 54.000 0.017 0.000 0.897 638 D CB -1.333 39.477 40.800 0.015 0.000 1.018 638 D HN 0.443 nan 8.370 nan 0.000 0.425 639 P HA 0.221 nan 4.420 nan 0.000 0.266 639 P C -0.571 176.773 177.300 0.074 0.000 1.180 639 P CA 0.419 63.547 63.100 0.047 0.000 0.765 639 P CB 0.591 32.317 31.700 0.043 0.000 0.806 640 A N 2.527 125.414 122.820 0.111 0.000 2.768 640 A HA 0.408 4.728 4.320 -0.000 0.000 0.298 640 A C -1.803 175.922 177.584 0.234 0.000 1.159 640 A CA -0.327 51.787 52.037 0.128 0.000 0.783 640 A CB -0.001 19.050 19.000 0.086 0.000 1.333 640 A HN 0.577 nan 8.150 nan 0.000 0.412 641 W N 3.936 125.237 121.300 0.000 0.000 1.949 641 W HA 0.449 5.110 4.660 0.000 0.000 0.299 641 W C -0.524 175.995 176.519 0.000 0.000 0.959 641 W CA -0.297 57.048 57.345 0.000 0.000 1.665 641 W CB 0.103 29.563 29.460 0.000 0.000 1.829 641 W HN 0.900 nan 8.180 nan 0.000 0.375 642 D N 0.885 121.182 120.400 -0.172 0.000 3.563 642 D HA -0.260 4.380 4.640 -0.000 0.000 0.237 642 D C 0.070 176.294 176.300 -0.126 0.000 1.680 642 D CA 1.319 55.173 54.000 -0.243 0.000 1.151 642 D CB -0.800 39.693 40.800 -0.512 0.000 0.751 642 D HN 0.558 nan 8.370 nan 0.000 0.930 643 E N 0.506 120.620 120.200 -0.144 0.000 1.268 643 E HA -0.163 4.186 4.350 -0.000 0.000 0.362 643 E C -0.505 176.075 176.600 -0.032 0.000 0.598 643 E CA 1.231 57.584 56.400 -0.078 0.000 1.365 643 E CB -1.253 28.406 29.700 -0.068 0.000 0.354 643 E HN 0.480 nan 8.360 nan 0.000 0.382 644 T N 2.234 116.772 114.554 -0.027 0.000 3.433 644 T HA -0.245 4.105 4.350 -0.000 0.000 0.412 644 T C 0.599 175.300 174.700 0.001 0.000 0.768 644 T CA 1.041 63.135 62.100 -0.010 0.000 2.077 644 T CB -1.278 67.588 68.868 -0.003 0.000 1.700 644 T HN 0.764 nan 8.240 nan 0.000 0.666 645 N N 0.733 119.431 118.700 -0.003 0.000 2.081 645 N HA 0.123 4.863 4.740 -0.000 0.000 0.191 645 N C 0.886 176.404 175.510 0.014 0.000 1.053 645 N CA 0.953 54.010 53.050 0.011 0.000 0.846 645 N CB 0.018 38.509 38.487 0.006 0.000 1.032 645 N HN 0.664 nan 8.380 nan 0.000 0.431 646 L N 0.000 121.227 121.223 0.007 0.000 2.949 646 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 646 L CA 0.000 54.845 54.840 0.008 0.000 0.813 646 L CB 0.000 42.061 42.059 0.004 0.000 0.961 646 L HN 0.000 nan 8.230 nan 0.000 0.502