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 3bow_1_C DATA FIRST_RESID 571 DATA SEQUENCE ELDDALDELS DSLGQRQPXX XXXXPLDDKV KEKIKAEHSE KLGERDDTIP DATA SEQUENCE PEYRHLLDNX XXXXXXXXXX XXXXXXXXXQ DPIDALSEDL D 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 571 E HA 0.000 nan 4.350 nan 0.000 0.291 571 E C 0.000 176.600 176.600 -0.000 0.000 1.382 571 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 571 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 572 L N 2.355 123.578 121.223 -0.000 0.000 2.231 572 L HA -0.307 4.033 4.340 -0.000 0.000 0.470 572 L C 0.952 177.822 176.870 -0.000 0.000 0.724 572 L CA 2.101 56.941 54.840 -0.000 0.000 3.325 572 L CB -0.868 41.191 42.059 -0.000 0.000 0.572 572 L HN 0.485 nan 8.230 nan 0.000 0.798 573 D N 0.301 120.701 120.400 -0.000 0.000 2.144 573 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 573 D C 1.307 177.607 176.300 -0.000 0.000 0.978 573 D CA 1.769 55.769 54.000 -0.000 0.000 0.833 573 D CB -0.179 40.621 40.800 -0.000 0.000 0.961 573 D HN 0.639 nan 8.370 nan 0.000 0.470 574 D N 0.500 120.900 120.400 -0.000 0.000 2.117 574 D HA -0.066 4.573 4.640 -0.000 0.000 0.198 574 D C 2.005 178.305 176.300 -0.000 0.000 0.982 574 D CA 1.398 55.398 54.000 -0.000 0.000 0.828 574 D CB -0.265 40.534 40.800 -0.000 0.000 0.967 574 D HN 0.133 nan 8.370 nan 0.000 0.464 575 A N 0.406 123.226 122.820 -0.000 0.000 1.940 575 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 575 A C 2.169 179.753 177.584 -0.000 0.000 1.176 575 A CA 1.033 53.070 52.037 -0.000 0.000 0.631 575 A CB -0.793 18.206 19.000 -0.000 0.000 0.814 575 A HN 0.199 nan 8.150 nan 0.000 0.446 576 L N -0.673 120.550 121.223 -0.000 0.000 2.072 576 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 576 L C 2.040 178.910 176.870 -0.000 0.000 1.079 576 L CA 1.243 56.083 54.840 -0.000 0.000 0.752 576 L CB -0.620 41.439 42.059 -0.000 0.000 0.906 576 L HN 0.262 nan 8.230 nan 0.000 0.436 577 D N -0.070 120.330 120.400 -0.000 0.000 2.149 577 D HA -0.238 4.402 4.640 -0.000 0.000 0.198 577 D C 2.041 178.341 176.300 -0.000 0.000 0.990 577 D CA 1.256 55.256 54.000 -0.000 0.000 0.839 577 D CB 0.056 40.856 40.800 -0.000 0.000 0.948 577 D HN 0.391 nan 8.370 nan 0.000 0.460 578 E N -0.281 119.919 120.200 -0.000 0.000 2.122 578 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 578 E C 2.296 178.896 176.600 -0.000 0.000 0.977 578 E CA 0.013 56.413 56.400 -0.000 0.000 0.820 578 E CB 0.123 29.823 29.700 -0.000 0.000 0.770 578 E HN 0.181 nan 8.360 nan 0.000 0.462 579 L N 0.229 121.452 121.223 -0.000 0.000 2.046 579 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 579 L C 2.680 179.550 176.870 -0.000 0.000 1.077 579 L CA 1.133 55.973 54.840 -0.000 0.000 0.747 579 L CB -0.463 41.596 42.059 -0.000 0.000 0.896 579 L HN 0.174 nan 8.230 nan 0.000 0.432 580 S N -0.167 115.533 115.700 -0.000 0.000 2.356 580 S HA -0.223 4.247 4.470 -0.000 0.000 0.223 580 S C 1.606 176.206 174.600 -0.000 0.000 1.032 580 S CA 1.777 59.977 58.200 -0.000 0.000 1.005 580 S CB -0.198 63.002 63.200 -0.000 0.000 0.867 580 S HN 0.383 nan 8.310 nan 0.000 0.449 581 D N 0.793 121.192 120.400 -0.000 0.000 2.178 581 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 581 D C 2.236 178.536 176.300 -0.000 0.000 0.980 581 D CA 1.368 55.368 54.000 -0.000 0.000 0.842 581 D CB -0.429 40.371 40.800 -0.000 0.000 0.948 581 D HN 0.590 nan 8.370 nan 0.000 0.472 582 S N -0.435 115.264 115.700 -0.000 0.000 2.515 582 S HA -0.032 4.437 4.470 -0.000 0.000 0.231 582 S C 1.934 176.534 174.600 -0.000 0.000 0.987 582 S CA 0.265 58.465 58.200 -0.000 0.000 0.936 582 S CB -0.380 62.819 63.200 -0.000 0.000 0.766 582 S HN 0.265 nan 8.310 nan 0.000 0.528 583 L N 1.034 122.257 121.223 -0.000 0.000 2.395 583 L HA 0.258 4.598 4.340 -0.000 0.000 0.218 583 L C 1.586 178.455 176.870 -0.000 0.000 1.130 583 L CA 0.402 55.242 54.840 -0.000 0.000 0.826 583 L CB -1.461 40.597 42.059 -0.000 0.000 0.941 583 L HN 0.675 nan 8.230 nan 0.000 0.451 584 G N 0.690 109.490 108.800 -0.000 0.000 2.756 584 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.678 584 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.678 584 G C -0.770 174.130 174.900 -0.000 0.000 1.349 584 G CA -0.579 44.521 45.100 -0.000 0.000 0.847 584 G HN 0.206 nan 8.290 nan 0.000 0.548 585 Q N 0.447 120.247 119.800 -0.000 0.000 2.282 585 Q HA 0.652 4.992 4.340 -0.000 0.000 0.260 585 Q C 0.385 176.385 176.000 -0.000 0.000 0.964 585 Q CA -0.813 54.990 55.803 -0.000 0.000 0.880 585 Q CB 2.038 30.776 28.738 -0.000 0.000 1.286 585 Q HN 0.828 nan 8.270 nan 0.000 0.445 586 R N 0.977 121.477 120.500 -0.000 0.000 2.580 586 R HA 0.190 4.530 4.340 -0.000 0.000 0.267 586 R C -0.131 176.169 176.300 -0.000 0.000 1.125 586 R CA 0.164 56.264 56.100 -0.000 0.000 1.188 586 R CB 0.546 30.846 30.300 -0.000 0.000 1.155 586 R HN 0.890 nan 8.270 nan 0.000 0.586 587 Q N -1.243 118.557 119.800 -0.000 0.000 0.631 587 Q HA -0.204 4.136 4.340 -0.000 0.000 0.304 587 Q C -2.172 173.828 176.000 -0.000 0.000 1.077 587 Q CA 0.431 56.233 55.803 -0.000 0.000 0.406 587 Q CB -1.587 27.151 28.738 -0.000 0.000 5.332 587 Q HN 0.659 nan 8.270 nan 0.000 0.348 596 L N 0.556 121.779 121.223 0.000 0.000 2.333 596 L HA 0.541 4.880 4.340 -0.000 0.000 0.269 596 L C -0.509 176.361 176.870 0.000 0.000 1.010 596 L CA -0.663 54.177 54.840 0.000 0.000 0.818 596 L CB 1.746 43.806 42.059 0.000 0.000 1.306 596 L HN 0.347 nan 8.230 nan 0.000 0.430 597 D N 0.419 120.819 120.400 0.001 0.000 2.268 597 D HA 0.104 4.744 4.640 -0.000 0.000 0.249 597 D C -0.945 175.356 176.300 0.001 0.000 1.008 597 D CA -0.368 53.632 54.000 0.001 0.000 0.939 597 D CB 1.711 42.511 40.800 0.001 0.000 1.170 597 D HN 0.376 nan 8.370 nan 0.000 0.468 598 D N 1.211 121.611 120.400 0.001 0.000 2.349 598 D HA -0.032 4.608 4.640 -0.000 0.000 0.266 598 D C 0.643 176.944 176.300 0.001 0.000 1.293 598 D CA 0.219 54.219 54.000 0.001 0.000 0.926 598 D CB 0.810 41.610 40.800 0.001 0.000 1.090 598 D HN 0.069 nan 8.370 nan 0.000 0.502 599 K N 2.431 122.832 120.400 0.001 0.000 2.005 599 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 599 K C 1.901 178.502 176.600 0.001 0.000 1.044 599 K CA 1.082 57.369 56.287 0.001 0.000 0.942 599 K CB -0.427 32.074 32.500 0.001 0.000 0.727 599 K HN 0.410 nan 8.250 nan 0.000 0.439 600 V N -1.225 118.690 119.914 0.001 0.000 2.719 600 V HA 0.028 4.147 4.120 -0.000 0.000 0.252 600 V C -0.061 176.033 176.094 0.001 0.000 1.065 600 V CA 0.434 62.735 62.300 0.001 0.000 1.086 600 V CB -0.933 30.891 31.823 0.001 0.000 0.700 600 V HN 0.376 nan 8.190 nan 0.000 0.467 601 K N 1.490 121.891 120.400 0.001 0.000 3.451 601 K HA -0.249 4.071 4.320 -0.000 0.000 0.273 601 K C 0.197 176.798 176.600 0.002 0.000 0.944 601 K CA 1.243 57.531 56.287 0.002 0.000 0.734 601 K CB -1.496 31.005 32.500 0.002 0.000 1.437 601 K HN 0.906 nan 8.250 nan 0.000 0.454 602 E N 2.531 122.732 120.200 0.002 0.000 2.324 602 E HA 0.046 4.396 4.350 -0.000 0.000 0.271 602 E C -0.161 176.441 176.600 0.003 0.000 1.028 602 E CA -0.418 55.984 56.400 0.002 0.000 0.890 602 E CB 0.621 30.322 29.700 0.002 0.000 1.004 602 E HN 0.290 nan 8.360 nan 0.000 0.431 603 K N 3.684 124.086 120.400 0.003 0.000 2.259 603 K HA 0.504 4.824 4.320 -0.000 0.000 0.249 603 K C -1.034 175.569 176.600 0.005 0.000 0.942 603 K CA -0.933 55.356 56.287 0.004 0.000 0.816 603 K CB 1.410 33.913 32.500 0.004 0.000 1.155 603 K HN 0.262 nan 8.250 nan 0.000 0.428 604 I N 1.771 122.345 120.570 0.006 0.000 2.509 604 I HA 0.308 4.477 4.170 -0.000 0.000 0.293 604 I C -0.611 175.513 176.117 0.011 0.000 1.020 604 I CA -0.540 60.765 61.300 0.008 0.000 1.088 604 I CB 2.109 40.114 38.000 0.007 0.000 1.267 604 I HN 0.543 nan 8.210 nan 0.000 0.430 605 K N 4.223 124.631 120.400 0.013 0.000 2.164 605 K HA 0.869 5.189 4.320 -0.000 0.000 0.258 605 K C -0.864 175.751 176.600 0.026 0.000 0.951 605 K CA -0.879 55.419 56.287 0.019 0.000 0.844 605 K CB 2.009 34.519 32.500 0.016 0.000 1.099 605 K HN 0.632 nan 8.250 nan 0.000 0.435 606 A N 2.579 125.423 122.820 0.041 0.000 2.305 606 A HA 0.362 4.682 4.320 -0.000 0.000 0.322 606 A C -0.713 176.927 177.584 0.093 0.000 1.187 606 A CA -0.596 51.477 52.037 0.060 0.000 0.825 606 A CB 0.622 19.668 19.000 0.077 0.000 1.164 606 A HN 0.752 nan 8.150 nan 0.000 0.498 607 E N 0.389 120.643 120.200 0.090 0.000 2.221 607 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 607 E C -1.375 175.325 176.600 0.167 0.000 0.933 607 E CA -0.714 55.758 56.400 0.120 0.000 0.809 607 E CB 1.404 31.139 29.700 0.059 0.000 1.190 607 E HN 0.758 nan 8.360 nan 0.000 0.406 608 H N 0.138 119.207 119.070 -0.002 0.000 2.463 608 H HA 0.236 4.791 4.556 -0.001 0.000 0.332 608 H C -0.207 175.119 175.328 -0.002 0.000 1.127 608 H CA -0.505 55.542 56.048 -0.002 0.000 1.238 608 H CB 1.357 31.118 29.762 -0.002 0.000 1.478 608 H HN 0.408 nan 8.280 nan 0.000 0.499 609 S N 1.611 117.336 115.700 0.042 0.000 2.672 609 S HA 0.319 4.789 4.470 -0.000 0.000 0.276 609 S C 0.159 174.781 174.600 0.036 0.000 1.207 609 S CA -1.010 57.205 58.200 0.025 0.000 1.002 609 S CB 1.670 64.864 63.200 -0.010 0.000 0.998 609 S HN 0.628 nan 8.310 nan 0.000 0.542 610 E N 0.737 120.952 120.200 0.024 0.000 2.289 610 E HA 0.287 4.637 4.350 -0.000 0.000 0.278 610 E C -0.841 175.766 176.600 0.011 0.000 1.032 610 E CA -0.319 56.094 56.400 0.021 0.000 0.854 610 E CB 0.508 30.218 29.700 0.015 0.000 1.046 610 E HN 0.356 nan 8.360 nan 0.000 0.409 611 K N 4.622 125.029 120.400 0.012 0.000 2.334 611 K HA 0.292 4.612 4.320 -0.000 0.000 0.265 611 K C -0.619 175.982 176.600 0.002 0.000 1.039 611 K CA -0.415 55.874 56.287 0.004 0.000 0.920 611 K CB 0.600 33.103 32.500 0.005 0.000 1.160 611 K HN 0.577 nan 8.250 nan 0.000 0.451 612 L N 1.206 122.428 121.223 -0.002 0.000 2.360 612 L HA 0.211 4.551 4.340 -0.000 0.000 0.276 612 L C 1.389 178.255 176.870 -0.007 0.000 1.121 612 L CA 0.264 55.102 54.840 -0.004 0.000 0.845 612 L CB 0.482 42.538 42.059 -0.005 0.000 1.143 612 L HN 0.966 nan 8.230 nan 0.000 0.452 613 G N 1.566 110.362 108.800 -0.007 0.000 2.195 613 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.246 613 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.246 613 G C 0.880 175.776 174.900 -0.006 0.000 0.984 613 G CA 0.411 45.505 45.100 -0.009 0.000 0.633 613 G HN 0.734 nan 8.290 nan 0.000 0.525 614 E N 0.195 120.393 120.200 -0.003 0.000 2.204 614 E HA -0.036 4.313 4.350 -0.000 0.000 0.195 614 E C 1.359 177.959 176.600 0.000 0.000 0.990 614 E CA 0.272 56.672 56.400 -0.000 0.000 0.821 614 E CB 0.024 29.727 29.700 0.004 0.000 0.750 614 E HN 0.570 nan 8.360 nan 0.000 0.477 615 R N 1.060 121.560 120.500 -0.000 0.000 2.340 615 R HA 0.031 4.370 4.340 -0.000 0.000 0.300 615 R C 0.351 176.649 176.300 -0.004 0.000 1.069 615 R CA -0.427 55.673 56.100 -0.001 0.000 0.984 615 R CB 0.744 31.044 30.300 0.000 0.000 1.003 615 R HN 0.019 nan 8.270 nan 0.000 0.459 616 D N 1.514 121.911 120.400 -0.004 0.000 2.221 616 D HA -0.160 4.479 4.640 -0.000 0.000 0.204 616 D C 0.917 177.209 176.300 -0.013 0.000 0.982 616 D CA 1.330 55.325 54.000 -0.008 0.000 0.857 616 D CB 0.040 40.836 40.800 -0.008 0.000 0.934 616 D HN 0.586 nan 8.370 nan 0.000 0.475 617 D N -0.612 119.782 120.400 -0.011 0.000 2.324 617 D HA -0.061 4.579 4.640 -0.000 0.000 0.235 617 D C 1.218 177.512 176.300 -0.009 0.000 1.095 617 D CA 0.478 54.471 54.000 -0.013 0.000 0.871 617 D CB -0.778 40.018 40.800 -0.008 0.000 0.906 617 D HN 0.218 nan 8.370 nan 0.000 0.522 618 T N -2.579 111.970 114.554 -0.009 0.000 3.069 618 T HA 0.265 4.614 4.350 -0.000 0.000 0.252 618 T C 0.812 175.506 174.700 -0.010 0.000 1.053 618 T CA -0.505 61.591 62.100 -0.008 0.000 0.964 618 T CB -0.233 68.631 68.868 -0.007 0.000 1.005 618 T HN 0.057 nan 8.240 nan 0.000 0.532 619 I N 2.733 123.297 120.570 -0.011 0.000 2.440 619 I HA 0.374 4.544 4.170 -0.000 0.000 0.294 619 I C -2.290 173.830 176.117 0.005 0.000 0.995 619 I CA -3.028 58.267 61.300 -0.008 0.000 1.306 619 I CB 1.239 39.236 38.000 -0.005 0.000 1.407 619 I HN -0.050 nan 8.210 nan 0.000 0.501 620 P HA 0.086 nan 4.420 nan 0.000 0.267 620 P C -2.140 175.189 177.300 0.049 0.000 1.205 620 P CA -1.047 62.094 63.100 0.069 0.000 0.765 620 P CB 0.050 31.838 31.700 0.147 0.000 0.828 621 P HA -0.240 nan 4.420 nan 0.000 0.216 621 P C 1.452 178.647 177.300 -0.176 0.000 1.157 621 P CA 1.523 64.540 63.100 -0.138 0.000 0.880 621 P CB 0.003 31.697 31.700 -0.010 0.000 0.791 622 E N -1.791 118.423 120.200 0.024 0.000 2.114 622 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 622 E C 1.677 178.176 176.600 -0.168 0.000 1.008 622 E CA 1.341 57.736 56.400 -0.008 0.000 0.810 622 E CB -0.429 29.252 29.700 -0.033 0.000 0.739 622 E HN 0.335 nan 8.360 nan 0.000 0.456 623 Y N -0.680 119.603 120.300 -0.028 0.000 2.517 623 Y HA 0.081 4.631 4.550 0.000 0.000 0.281 623 Y C 2.249 178.115 175.900 -0.056 0.000 1.125 623 Y CA 0.409 58.493 58.100 -0.026 0.000 1.283 623 Y CB 0.195 38.642 38.460 -0.021 0.000 1.042 623 Y HN -0.083 nan 8.280 nan 0.000 0.547 624 R N -0.606 119.876 120.500 -0.030 0.000 2.062 624 R HA -0.138 4.202 4.340 -0.000 0.000 0.231 624 R C 1.979 178.208 176.300 -0.118 0.000 1.136 624 R CA 1.617 57.645 56.100 -0.121 0.000 0.948 624 R CB -0.378 29.781 30.300 -0.236 0.000 0.845 624 R HN 0.373 nan 8.270 nan 0.000 0.430 625 H N 0.410 119.476 119.070 -0.006 0.000 2.352 625 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 625 H C 2.105 177.410 175.328 -0.038 0.000 1.097 625 H CA 1.415 57.447 56.048 -0.026 0.000 1.311 625 H CB -0.453 29.284 29.762 -0.041 0.000 1.377 625 H HN 0.112 nan 8.280 nan 0.000 0.504 626 L N 0.579 121.824 121.223 0.037 0.000 2.012 626 L HA -0.145 4.194 4.340 -0.000 0.000 0.210 626 L C 2.427 179.309 176.870 0.020 0.000 1.073 626 L CA 1.221 56.052 54.840 -0.014 0.000 0.748 626 L CB -0.785 41.208 42.059 -0.111 0.000 0.891 626 L HN 0.105 nan 8.230 nan 0.000 0.431 627 L N -0.522 120.723 121.223 0.035 0.000 2.056 627 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 627 L C 1.398 178.286 176.870 0.031 0.000 1.078 627 L CA 1.713 56.576 54.840 0.038 0.000 0.749 627 L CB -0.750 41.334 42.059 0.042 0.000 0.901 627 L HN 0.319 nan 8.230 nan 0.000 0.433 628 D N 0.318 120.739 120.400 0.035 0.000 2.344 628 D HA 0.061 4.701 4.640 -0.000 0.000 0.242 628 D C 0.012 176.336 176.300 0.041 0.000 1.159 628 D CA 0.052 54.075 54.000 0.039 0.000 0.859 628 D CB -0.497 40.331 40.800 0.048 0.000 0.925 628 D HN 0.355 nan 8.370 nan 0.000 0.510 651 D N 2.818 123.219 120.400 0.001 0.000 2.382 651 D HA 0.060 4.700 4.640 -0.000 0.000 0.240 651 D C -1.127 175.174 176.300 0.001 0.000 1.146 651 D CA -0.860 53.140 54.000 0.001 0.000 0.897 651 D CB 0.944 41.745 40.800 0.001 0.000 1.197 651 D HN 0.195 nan 8.370 nan 0.000 0.432 652 P HA -0.163 nan 4.420 nan 0.000 0.216 652 P C 1.607 178.907 177.300 0.001 0.000 1.150 652 P CA 0.895 63.995 63.100 0.001 0.000 0.843 652 P CB 0.330 32.031 31.700 0.001 0.000 0.787 653 I N 0.479 121.049 120.570 0.001 0.000 2.315 653 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 653 I C 1.682 177.799 176.117 0.000 0.000 1.117 653 I CA 1.584 62.884 61.300 0.000 0.000 1.404 653 I CB -1.565 36.435 38.000 0.000 0.000 1.071 653 I HN -0.042 nan 8.210 nan 0.000 0.419 654 D N 1.247 121.647 120.400 0.000 0.000 2.144 654 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 654 D C 2.325 178.625 176.300 0.000 0.000 0.978 654 D CA 1.405 55.405 54.000 0.000 0.000 0.833 654 D CB -0.087 40.713 40.800 0.001 0.000 0.961 654 D HN 0.264 nan 8.370 nan 0.000 0.470 655 A N 0.507 123.328 122.820 0.001 0.000 1.902 655 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 655 A C 2.276 179.860 177.584 0.001 0.000 1.181 655 A CA 0.984 53.022 52.037 0.001 0.000 0.623 655 A CB -0.781 18.219 19.000 0.001 0.000 0.818 655 A HN 0.205 nan 8.150 nan 0.000 0.443 656 L N -1.048 120.175 121.223 0.000 0.000 2.056 656 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 656 L C 2.892 179.762 176.870 0.000 0.000 1.078 656 L CA 1.428 56.268 54.840 0.000 0.000 0.749 656 L CB -0.470 41.589 42.059 0.000 0.000 0.901 656 L HN 0.479 nan 8.230 nan 0.000 0.433 657 S N -0.293 115.407 115.700 0.000 0.000 2.402 657 S HA -0.260 4.209 4.470 -0.000 0.000 0.233 657 S C 1.825 176.426 174.600 0.000 0.000 1.030 657 S CA 1.621 59.821 58.200 0.000 0.000 1.003 657 S CB -0.110 63.090 63.200 0.000 0.000 0.813 657 S HN 0.387 nan 8.310 nan 0.000 0.477 658 E N -0.023 120.177 120.200 0.000 0.000 2.204 658 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 658 E C 1.328 177.928 176.600 0.000 0.000 0.989 658 E CA 1.173 57.574 56.400 0.000 0.000 0.824 658 E CB -0.049 29.651 29.700 0.000 0.000 0.756 658 E HN 0.559 nan 8.360 nan 0.000 0.477 659 D N -0.091 120.309 120.400 0.000 0.000 2.218 659 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 659 D C 1.058 177.358 176.300 0.000 0.000 0.976 659 D CA 0.805 54.805 54.000 0.000 0.000 0.853 659 D CB 0.131 40.932 40.800 0.000 0.000 0.939 659 D HN 0.205 nan 8.370 nan 0.000 0.481 660 L N 0.988 122.212 121.223 0.000 0.000 2.629 660 L HA 0.133 4.472 4.340 -0.000 0.000 0.230 660 L C 0.224 177.094 176.870 0.000 0.000 1.151 660 L CA -0.409 54.431 54.840 0.000 0.000 0.924 660 L CB -1.183 40.876 42.059 0.000 0.000 1.137 660 L HN 0.133 nan 8.230 nan 0.000 0.457 661 D N 0.000 120.400 120.400 0.000 0.000 6.856 661 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 661 D CA 0.000 54.000 54.000 0.000 0.000 0.868 661 D CB 0.000 40.800 40.800 0.000 0.000 0.688 661 D HN 0.000 nan 8.370 nan 0.000 0.683