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 2ztt_1_C DATA FIRST_RESID 684 DATA SEQUENCE EDEQXYQRCC NLFEKFFPSS SYRRPVGISS XVEAXVSRAR IDARIDFESG DATA SEQUENCE RIKKEEFTEI XKICSTIEEL R 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 684 E HA 0.000 nan 4.350 nan 0.000 0.000 684 E C 0.000 176.614 176.600 0.023 0.000 0.000 684 E CA 0.000 56.373 56.400 -0.044 0.000 0.000 684 E CB 0.000 29.697 29.700 -0.005 0.000 0.000 685 D N 0.704 121.119 120.400 0.025 0.000 2.384 685 D HA 0.015 4.654 4.640 -0.002 0.000 0.244 685 D C 0.527 176.952 176.300 0.209 0.000 1.251 685 D CA 0.488 54.549 54.000 0.103 0.000 0.961 685 D CB 1.064 41.897 40.800 0.055 0.000 1.116 685 D HN 0.363 nan 8.370 nan 0.000 0.484 686 E N -0.656 119.668 120.200 0.206 0.000 2.072 686 E HA -0.134 4.215 4.350 -0.002 0.000 0.190 686 E C 1.103 177.823 176.600 0.199 0.000 0.982 686 E CA 0.682 57.230 56.400 0.248 0.000 0.803 686 E CB 0.022 29.781 29.700 0.099 0.000 0.755 686 E HN 0.480 nan 8.360 nan 0.000 0.453 690 Q N 1.221 121.126 119.800 0.175 0.000 2.079 690 Q HA -0.074 4.265 4.340 -0.002 0.000 0.200 690 Q C 1.886 177.941 176.000 0.092 0.000 0.974 690 Q CA 1.324 57.195 55.803 0.113 0.000 0.840 690 Q CB -0.149 28.642 28.738 0.088 0.000 0.898 690 Q HN 0.458 nan 8.270 nan 0.000 0.430 691 R N -0.212 120.332 120.500 0.073 0.000 2.073 691 R HA -0.106 4.233 4.340 -0.002 0.000 0.234 691 R C 2.443 178.794 176.300 0.085 0.000 1.134 691 R CA 1.449 57.588 56.100 0.064 0.000 0.952 691 R CB -0.338 29.986 30.300 0.040 0.000 0.850 691 R HN 0.274 nan 8.270 nan 0.000 0.433 692 C N -0.693 118.650 119.300 0.073 0.000 2.422 692 C HA -0.105 4.354 4.460 -0.002 0.000 0.279 692 C C 2.891 177.973 174.990 0.153 0.000 1.305 692 C CA 0.132 59.203 59.018 0.088 0.000 1.757 692 C CB -0.800 26.950 27.740 0.017 0.000 1.962 692 C HN 0.631 nan 8.230 nan 0.000 0.499 693 C N 0.665 120.050 119.300 0.141 0.000 2.486 693 C HA -0.042 4.417 4.460 -0.002 0.000 0.279 693 C C 2.605 177.731 174.990 0.227 0.000 1.302 693 C CA 0.811 59.933 59.018 0.172 0.000 1.720 693 C CB -1.370 26.442 27.740 0.120 0.000 2.030 693 C HN 0.641 nan 8.230 nan 0.000 0.490 694 N N 1.300 120.098 118.700 0.165 0.000 2.018 694 N HA -0.154 4.585 4.740 -0.002 0.000 0.196 694 N C 1.500 177.117 175.510 0.178 0.000 1.043 694 N CA 1.245 54.383 53.050 0.146 0.000 0.856 694 N CB -0.902 37.645 38.487 0.099 0.000 1.042 694 N HN 0.318 nan 8.380 nan 0.000 0.423 695 L N 0.523 121.863 121.223 0.196 0.000 2.013 695 L HA -0.126 4.213 4.340 -0.002 0.000 0.212 695 L C 2.144 179.262 176.870 0.414 0.000 1.073 695 L CA 1.346 56.338 54.840 0.252 0.000 0.753 695 L CB -0.946 41.267 42.059 0.255 0.000 0.890 695 L HN 0.059 nan 8.230 nan 0.000 0.432 696 F N 0.622 120.739 119.950 0.278 0.000 2.147 696 F HA -0.283 4.243 4.527 -0.003 0.000 0.301 696 F C 2.429 178.471 175.800 0.404 0.000 1.084 696 F CA 2.090 60.302 58.000 0.352 0.000 1.268 696 F CB -0.241 38.891 39.000 0.220 0.000 1.009 696 F HN 0.267 nan 8.300 nan 0.000 0.486 697 E N -0.448 119.959 120.200 0.346 0.000 2.418 697 E HA -0.163 4.186 4.350 -0.002 0.000 0.197 697 E C 1.847 178.483 176.600 0.060 0.000 1.026 697 E CA 0.442 56.960 56.400 0.196 0.000 0.862 697 E CB -0.025 29.784 29.700 0.182 0.000 0.799 697 E HN 0.464 nan 8.360 nan 0.000 0.518 698 K N -0.690 119.715 120.400 0.008 0.000 2.418 698 K HA -0.011 4.308 4.320 -0.002 0.000 0.195 698 K C 1.088 177.440 176.600 -0.413 0.000 1.035 698 K CA 0.514 56.683 56.287 -0.197 0.000 1.003 698 K CB 0.260 32.606 32.500 -0.256 0.000 0.793 698 K HN 0.063 nan 8.250 nan 0.000 0.494 699 F N -0.852 118.953 119.950 -0.241 0.000 2.453 699 F HA 0.171 4.696 4.527 -0.003 0.000 0.284 699 F C 0.420 175.706 175.800 -0.856 0.000 1.065 699 F CA 0.052 57.730 58.000 -0.536 0.000 1.411 699 F CB 0.464 39.103 39.000 -0.601 0.000 1.131 699 F HN -0.211 nan 8.300 nan 0.000 0.582 700 F N 1.603 121.468 119.950 -0.140 0.000 2.363 700 F HA 0.426 4.952 4.527 -0.002 0.000 0.366 700 F C -2.524 173.251 175.800 -0.042 0.000 1.083 700 F CA -2.970 54.953 58.000 -0.129 0.000 1.176 700 F CB -0.089 38.746 39.000 -0.275 0.000 1.432 700 F HN -0.291 nan 8.300 nan 0.000 0.482 701 P HA 0.093 nan 4.420 nan 0.000 0.269 701 P C 0.681 178.036 177.300 0.093 0.000 1.215 701 P CA 0.120 63.259 63.100 0.066 0.000 0.780 701 P CB 0.888 32.596 31.700 0.014 0.000 0.898 702 S N 0.343 116.086 115.700 0.071 0.000 2.419 702 S HA -0.153 4.315 4.470 -0.002 0.000 0.235 702 S C 1.504 176.099 174.600 -0.008 0.000 1.019 702 S CA 1.674 59.902 58.200 0.048 0.000 0.982 702 S CB -0.935 62.287 63.200 0.038 0.000 0.789 702 S HN 0.675 nan 8.310 nan 0.000 0.490 703 S N 0.472 116.149 115.700 -0.039 0.000 2.754 703 S HA 0.243 4.712 4.470 -0.002 0.000 0.223 703 S C 0.402 174.877 174.600 -0.208 0.000 0.951 703 S CA -0.432 57.690 58.200 -0.131 0.000 0.954 703 S CB -0.108 63.029 63.200 -0.104 0.000 0.780 703 S HN 0.150 nan 8.310 nan 0.000 0.509 704 S N 1.202 116.865 115.700 -0.061 0.000 2.489 704 S HA 0.451 4.920 4.470 -0.002 0.000 0.277 704 S C 0.594 175.227 174.600 0.056 0.000 1.230 704 S CA -0.742 57.506 58.200 0.081 0.000 1.053 704 S CB 0.151 63.474 63.200 0.206 0.000 0.955 704 S HN 0.446 nan 8.310 nan 0.000 0.488 705 Y N 3.137 123.472 120.300 0.058 0.000 2.092 705 Y HA 0.080 4.629 4.550 -0.002 0.000 0.282 705 Y C 1.567 177.511 175.900 0.073 0.000 1.126 705 Y CA 0.482 58.614 58.100 0.054 0.000 1.111 705 Y CB -1.027 37.457 38.460 0.041 0.000 0.987 705 Y HN 0.550 nan 8.280 nan 0.000 0.489 706 R N 3.345 124.078 120.500 0.387 0.000 2.561 706 R HA -0.057 4.282 4.340 -0.002 0.000 0.347 706 R C 0.315 176.788 176.300 0.288 0.000 0.916 706 R CA -0.144 56.107 56.100 0.252 0.000 1.063 706 R CB 0.142 30.558 30.300 0.195 0.000 0.916 706 R HN 0.230 nan 8.270 nan 0.000 0.410 707 R N 6.252 126.869 120.500 0.196 0.000 2.500 707 R HA 0.434 4.773 4.340 -0.002 0.000 0.277 707 R C -2.518 173.793 176.300 0.018 0.000 1.026 707 R CA -1.799 54.369 56.100 0.113 0.000 1.058 707 R CB 0.466 30.805 30.300 0.064 0.000 1.078 707 R HN 0.427 nan 8.270 nan 0.000 0.509 708 P HA -0.004 nan 4.420 nan 0.000 0.272 708 P C -0.235 176.983 177.300 -0.138 0.000 1.223 708 P CA -0.504 62.312 63.100 -0.472 0.000 0.784 708 P CB 0.730 31.953 31.700 -0.796 0.000 0.923 709 V N 2.960 122.835 119.914 -0.064 0.000 2.381 709 V HA 0.167 4.286 4.120 -0.002 0.000 0.257 709 V C 1.838 177.913 176.094 -0.031 0.000 1.057 709 V CA 0.832 63.120 62.300 -0.020 0.000 1.013 709 V CB -0.318 31.510 31.823 0.009 0.000 1.069 709 V HN 0.830 nan 8.190 nan 0.000 0.484 710 G N 6.182 114.962 108.800 -0.033 0.000 2.550 710 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.222 710 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.222 710 G C 1.119 175.998 174.900 -0.035 0.000 1.113 710 G CA 1.684 46.761 45.100 -0.037 0.000 0.748 710 G HN 1.093 nan 8.290 nan 0.000 0.585 711 I N -2.078 118.479 120.570 -0.021 0.000 3.728 711 I HA 0.347 4.516 4.170 -0.002 0.000 0.307 711 I C 0.621 176.729 176.117 -0.014 0.000 1.276 711 I CA -0.316 60.973 61.300 -0.018 0.000 1.285 711 I CB 0.251 38.244 38.000 -0.011 0.000 1.038 711 I HN -0.160 nan 8.210 nan 0.000 0.445 712 S N 2.009 117.704 115.700 -0.009 0.000 2.580 712 S HA 0.243 4.712 4.470 -0.002 0.000 0.274 712 S C 0.695 175.292 174.600 -0.005 0.000 1.329 712 S CA -0.125 58.076 58.200 0.002 0.000 1.036 712 S CB 0.978 64.190 63.200 0.020 0.000 0.919 712 S HN 0.661 nan 8.310 nan 0.000 0.515 716 E N 1.350 121.557 120.200 0.013 0.000 2.038 716 E HA -0.017 4.332 4.350 -0.002 0.000 0.195 716 E C 1.239 177.870 176.600 0.051 0.000 1.000 716 E CA 1.274 57.687 56.400 0.020 0.000 0.803 716 E CB -0.139 29.575 29.700 0.023 0.000 0.750 716 E HN 0.803 nan 8.360 nan 0.000 0.448 720 S N 0.514 116.209 115.700 -0.008 0.000 2.356 720 S HA -0.101 4.368 4.470 -0.002 0.000 0.219 720 S C 1.930 176.557 174.600 0.046 0.000 1.036 720 S CA 1.850 60.069 58.200 0.033 0.000 0.965 720 S CB -0.012 63.223 63.200 0.060 0.000 0.864 720 S HN 0.416 nan 8.310 nan 0.000 0.471 721 R N 1.997 122.531 120.500 0.056 0.000 2.206 721 R HA -0.143 4.196 4.340 -0.002 0.000 0.240 721 R C 2.308 178.622 176.300 0.024 0.000 1.117 721 R CA 2.599 58.691 56.100 -0.014 0.000 0.915 721 R CB -1.547 28.607 30.300 -0.244 0.000 0.888 721 R HN 0.496 nan 8.270 nan 0.000 0.432 722 A N 0.091 122.954 122.820 0.072 0.000 1.940 722 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 722 A C 2.287 179.913 177.584 0.070 0.000 1.176 722 A CA 1.860 53.976 52.037 0.131 0.000 0.631 722 A CB -0.519 18.623 19.000 0.238 0.000 0.814 722 A HN 0.458 nan 8.150 nan 0.000 0.446 723 R N -0.645 119.883 120.500 0.047 0.000 2.096 723 R HA -0.136 4.203 4.340 -0.002 0.000 0.240 723 R C 1.996 178.348 176.300 0.087 0.000 1.139 723 R CA 1.856 57.985 56.100 0.049 0.000 0.952 723 R CB -0.543 29.778 30.300 0.035 0.000 0.854 723 R HN 0.598 nan 8.270 nan 0.000 0.436 724 I N 0.720 121.332 120.570 0.070 0.000 2.226 724 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 724 I C 1.544 177.704 176.117 0.071 0.000 1.100 724 I CA 1.234 62.575 61.300 0.070 0.000 1.374 724 I CB -0.239 37.791 38.000 0.050 0.000 1.057 724 I HN 0.102 nan 8.210 nan 0.000 0.413 725 D N 0.782 121.216 120.400 0.057 0.000 2.183 725 D HA -0.072 4.567 4.640 -0.002 0.000 0.203 725 D C 2.212 178.570 176.300 0.097 0.000 0.969 725 D CA 1.306 55.336 54.000 0.050 0.000 0.842 725 D CB -0.059 40.748 40.800 0.011 0.000 0.957 725 D HN 0.336 nan 8.370 nan 0.000 0.484 726 A N 1.113 124.020 122.820 0.144 0.000 1.854 726 A HA -0.145 4.174 4.320 -0.002 0.000 0.214 726 A C 2.148 179.969 177.584 0.395 0.000 1.192 726 A CA 0.970 53.157 52.037 0.249 0.000 0.611 726 A CB -0.370 18.748 19.000 0.196 0.000 0.832 726 A HN 0.060 nan 8.150 nan 0.000 0.442 727 R N -0.339 120.407 120.500 0.409 0.000 2.143 727 R HA -0.215 4.124 4.340 -0.002 0.000 0.239 727 R C 2.061 178.435 176.300 0.124 0.000 1.126 727 R CA 2.096 58.369 56.100 0.288 0.000 0.927 727 R CB -0.864 29.579 30.300 0.238 0.000 0.860 727 R HN 0.605 nan 8.270 nan 0.000 0.433 728 I N 0.993 121.619 120.570 0.093 0.000 2.151 728 I HA -0.292 3.877 4.170 -0.002 0.000 0.243 728 I C 1.635 177.776 176.117 0.041 0.000 1.080 728 I CA 1.420 62.744 61.300 0.040 0.000 1.339 728 I CB -0.488 37.527 38.000 0.024 0.000 1.039 728 I HN 0.151 nan 8.210 nan 0.000 0.409 729 D N 0.294 120.745 120.400 0.085 0.000 2.219 729 D HA -0.155 4.484 4.640 -0.002 0.000 0.205 729 D C 1.819 178.197 176.300 0.130 0.000 0.970 729 D CA 1.001 55.054 54.000 0.088 0.000 0.851 729 D CB -0.216 40.642 40.800 0.097 0.000 0.943 729 D HN 0.254 nan 8.370 nan 0.000 0.488 730 F N 1.771 121.688 119.950 -0.054 0.000 2.149 730 F HA 0.006 4.533 4.527 0.000 0.000 0.294 730 F C 1.945 177.638 175.800 -0.180 0.000 1.095 730 F CA 1.045 58.951 58.000 -0.156 0.000 1.276 730 F CB -0.324 38.410 39.000 -0.445 0.000 1.023 730 F HN -0.150 nan 8.300 nan 0.000 0.480 731 E N -0.562 119.459 120.200 -0.297 0.000 2.219 731 E HA -0.178 4.171 4.350 -0.002 0.000 0.198 731 E C 1.949 178.418 176.600 -0.219 0.000 0.998 731 E CA 1.463 57.665 56.400 -0.329 0.000 0.818 731 E CB -0.235 29.354 29.700 -0.184 0.000 0.741 731 E HN 0.236 nan 8.360 nan 0.000 0.477 732 S N -1.201 114.422 115.700 -0.127 0.000 2.556 732 S HA 0.186 4.655 4.470 -0.002 0.000 0.216 732 S C 1.071 175.631 174.600 -0.066 0.000 0.970 732 S CA 0.413 58.564 58.200 -0.081 0.000 0.912 732 S CB 1.062 64.238 63.200 -0.039 0.000 0.790 732 S HN 0.474 nan 8.310 nan 0.000 0.504 733 G N 1.897 110.651 108.800 -0.075 0.000 2.176 733 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.252 733 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.252 733 G C 0.727 175.639 174.900 0.021 0.000 1.024 733 G CA 0.410 45.491 45.100 -0.032 0.000 0.755 733 G HN 0.445 nan 8.290 nan 0.000 0.507 734 R N -0.634 119.892 120.500 0.043 0.000 2.189 734 R HA 0.403 4.741 4.340 -0.002 0.000 0.203 734 R C 1.554 177.895 176.300 0.068 0.000 1.012 734 R CA 1.258 57.385 56.100 0.045 0.000 1.015 734 R CB 0.128 30.451 30.300 0.038 0.000 0.938 734 R HN 0.764 nan 8.270 nan 0.000 0.472 735 I N -2.741 117.901 120.570 0.121 0.000 3.042 735 I HA 0.452 4.621 4.170 -0.002 0.000 0.310 735 I C -0.865 175.372 176.117 0.200 0.000 1.117 735 I CA -1.220 60.159 61.300 0.132 0.000 1.003 735 I CB 2.154 40.230 38.000 0.127 0.000 1.228 735 I HN -0.301 nan 8.210 nan 0.000 0.443 736 K N 2.103 122.586 120.400 0.138 0.000 2.132 736 K HA 0.296 4.615 4.320 -0.002 0.000 0.241 736 K C 0.631 177.257 176.600 0.044 0.000 1.000 736 K CA -0.816 55.561 56.287 0.150 0.000 0.911 736 K CB 1.793 34.344 32.500 0.084 0.000 1.093 736 K HN 0.717 nan 8.250 nan 0.000 0.460 737 K N 0.477 120.896 120.400 0.031 0.000 2.148 737 K HA -0.170 4.149 4.320 -0.002 0.000 0.204 737 K C 0.925 177.448 176.600 -0.128 0.000 1.050 737 K CA 1.650 57.814 56.287 -0.206 0.000 0.942 737 K CB 0.033 32.554 32.500 0.035 0.000 0.724 737 K HN 0.401 nan 8.250 nan 0.000 0.446 738 E N 1.433 121.605 120.200 -0.048 0.000 2.110 738 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 738 E C 1.995 178.558 176.600 -0.063 0.000 0.988 738 E CA 1.576 57.950 56.400 -0.044 0.000 0.804 738 E CB -0.026 29.663 29.700 -0.018 0.000 0.745 738 E HN 0.578 nan 8.360 nan 0.000 0.458 739 E N -0.418 119.752 120.200 -0.050 0.000 2.051 739 E HA -0.136 4.213 4.350 -0.002 0.000 0.189 739 E C 1.780 178.331 176.600 -0.083 0.000 0.979 739 E CA 0.348 56.719 56.400 -0.048 0.000 0.803 739 E CB -0.150 29.544 29.700 -0.011 0.000 0.761 739 E HN 0.227 nan 8.360 nan 0.000 0.451 740 F N 2.001 121.793 119.950 -0.263 0.000 2.043 740 F HA -0.327 4.199 4.527 -0.001 0.000 0.297 740 F C 2.603 178.246 175.800 -0.262 0.000 1.118 740 F CA 2.812 60.601 58.000 -0.352 0.000 1.202 740 F CB -1.037 37.445 39.000 -0.864 0.000 0.965 740 F HN 0.157 nan 8.300 nan 0.000 0.482 741 T N -2.115 112.203 114.554 -0.393 0.000 2.777 741 T HA -0.229 4.120 4.350 -0.002 0.000 0.266 741 T C 1.899 176.418 174.700 -0.301 0.000 1.040 741 T CA 1.444 63.306 62.100 -0.397 0.000 1.141 741 T CB -0.800 67.972 68.868 -0.161 0.000 0.868 741 T HN 0.591 nan 8.240 nan 0.000 0.444 742 E N 0.677 120.758 120.200 -0.198 0.000 2.085 742 E HA -0.046 4.303 4.350 -0.002 0.000 0.194 742 E C 0.870 177.376 176.600 -0.156 0.000 0.994 742 E CA 0.571 56.884 56.400 -0.145 0.000 0.801 742 E CB -0.435 29.209 29.700 -0.094 0.000 0.743 742 E HN 0.670 nan 8.360 nan 0.000 0.453 746 I N 2.294 122.816 120.570 -0.079 0.000 2.333 746 I HA -0.137 4.032 4.170 -0.002 0.000 0.246 746 I C 2.462 178.557 176.117 -0.037 0.000 1.106 746 I CA 0.877 62.149 61.300 -0.047 0.000 1.411 746 I CB -1.385 36.595 38.000 -0.032 0.000 1.082 746 I HN 0.155 nan 8.210 nan 0.000 0.420 747 C N 0.154 119.428 119.300 -0.044 0.000 2.393 747 C HA -0.212 4.247 4.460 -0.002 0.000 0.276 747 C C 3.266 178.235 174.990 -0.036 0.000 1.215 747 C CA 1.600 60.597 59.018 -0.036 0.000 1.743 747 C CB -1.234 26.481 27.740 -0.041 0.000 2.044 747 C HN 0.567 nan 8.230 nan 0.000 0.464 748 S N -0.209 115.464 115.700 -0.045 0.000 2.402 748 S HA -0.204 4.265 4.470 -0.002 0.000 0.233 748 S C 1.784 176.367 174.600 -0.028 0.000 1.030 748 S CA 2.366 60.544 58.200 -0.037 0.000 1.003 748 S CB -0.385 62.788 63.200 -0.044 0.000 0.813 748 S HN 0.732 nan 8.310 nan 0.000 0.477 749 T N 1.852 116.388 114.554 -0.029 0.000 2.809 749 T HA 0.136 4.485 4.350 -0.002 0.000 0.260 749 T C 1.714 176.404 174.700 -0.018 0.000 1.039 749 T CA 1.265 63.351 62.100 -0.022 0.000 1.141 749 T CB -0.319 68.536 68.868 -0.022 0.000 0.869 749 T HN 0.389 nan 8.240 nan 0.000 0.437 750 I N 1.368 121.928 120.570 -0.017 0.000 2.194 750 I HA -0.188 3.981 4.170 -0.002 0.000 0.246 750 I C 2.630 178.737 176.117 -0.017 0.000 1.093 750 I CA 1.312 62.602 61.300 -0.015 0.000 1.355 750 I CB -0.341 37.649 38.000 -0.016 0.000 1.046 750 I HN 0.245 nan 8.210 nan 0.000 0.413 751 E N 0.515 120.705 120.200 -0.018 0.000 2.204 751 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 751 E C 2.007 178.599 176.600 -0.012 0.000 0.989 751 E CA 0.854 57.245 56.400 -0.015 0.000 0.824 751 E CB -0.138 29.554 29.700 -0.014 0.000 0.756 751 E HN 0.596 nan 8.360 nan 0.000 0.477 752 E N 0.889 121.081 120.200 -0.013 0.000 2.051 752 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 752 E C 2.259 178.853 176.600 -0.011 0.000 0.991 752 E CA 0.713 57.106 56.400 -0.011 0.000 0.799 752 E CB -0.177 29.516 29.700 -0.012 0.000 0.748 752 E HN 0.277 nan 8.360 nan 0.000 0.449 753 L N 0.256 121.472 121.223 -0.011 0.000 2.450 753 L HA -0.074 4.265 4.340 -0.002 0.000 0.224 753 L C 0.513 177.376 176.870 -0.012 0.000 1.149 753 L CA 0.379 55.212 54.840 -0.011 0.000 0.816 753 L CB -0.423 41.630 42.059 -0.011 0.000 0.932 753 L HN 0.106 nan 8.230 nan 0.000 0.449 754 R N 0.000 120.493 120.500 -0.011 0.000 0.000 754 R HA 0.000 4.339 4.340 -0.002 0.000 0.000 754 R CA 0.000 56.094 56.100 -0.010 0.000 0.000 754 R CB 0.000 30.294 30.300 -0.009 0.000 0.000 754 R HN 0.000 nan 8.270 nan 0.000 0.000