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 1i7x_1_D DATA FIRST_RESID 630 DATA SEQUENCE RNDVAPXXXX XXXXXXXXXX XXXXGNFIDE NLKAADSDPT APPYDSLLVF DATA SEQUENCE DYEGSXXXXX XXXXXXXXES DQDQDYDYLN EWGNRFKKLA DMYG 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 630 R HA 0.000 nan 4.340 nan 0.000 0.208 630 R C 0.000 176.285 176.300 -0.025 0.000 0.893 630 R CA 0.000 56.068 56.100 -0.054 0.000 0.921 630 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 631 N N 1.995 120.680 118.700 -0.025 0.000 2.440 631 N HA 0.013 4.753 4.740 0.000 0.000 0.265 631 N C -0.876 174.635 175.510 0.001 0.000 1.239 631 N CA 0.235 53.278 53.050 -0.012 0.000 0.909 631 N CB 1.073 39.550 38.487 -0.016 0.000 1.066 631 N HN 0.675 nan 8.380 nan 0.000 0.474 632 D N 1.651 122.058 120.400 0.013 0.000 2.389 632 D HA 0.122 4.762 4.640 0.000 0.000 0.247 632 D C -0.734 175.563 176.300 -0.005 0.000 1.128 632 D CA 0.099 54.120 54.000 0.035 0.000 0.884 632 D CB 1.148 41.994 40.800 0.077 0.000 1.194 632 D HN 0.030 nan 8.370 nan 0.000 0.441 633 V N 3.080 122.994 119.914 0.000 0.000 2.407 633 V HA 0.471 4.591 4.120 0.000 0.000 0.291 633 V C 0.322 176.345 176.094 -0.118 0.000 1.018 633 V CA -0.914 61.354 62.300 -0.053 0.000 0.842 633 V CB 1.274 33.088 31.823 -0.015 0.000 0.996 633 V HN 0.680 nan 8.190 nan 0.000 0.426 634 A N 6.190 128.832 122.820 -0.297 0.000 2.316 634 A HA 0.828 5.148 4.320 0.000 0.000 0.284 634 A C -1.593 175.873 177.584 -0.197 0.000 1.115 634 A CA -1.048 50.684 52.037 -0.510 0.000 0.812 634 A CB -0.250 18.291 19.000 -0.764 0.000 1.064 634 A HN 0.773 nan 8.150 nan 0.000 0.489 655 N N 0.324 119.083 118.700 0.098 0.000 2.235 655 N HA 0.176 4.916 4.740 0.000 0.000 0.209 655 N C 1.297 176.882 175.510 0.126 0.000 1.122 655 N CA -0.668 52.432 53.050 0.083 0.000 0.845 655 N CB -0.224 38.297 38.487 0.057 0.000 1.004 655 N HN 0.119 nan 8.380 nan 0.000 0.499 656 F N 1.650 121.600 119.950 0.001 0.000 2.250 656 F HA 0.057 4.584 4.527 0.000 0.000 0.301 656 F C 1.502 177.302 175.800 0.001 0.000 1.077 656 F CA 0.849 58.849 58.000 0.001 0.000 1.348 656 F CB -0.103 38.898 39.000 0.001 0.000 1.040 656 F HN 0.049 nan 8.300 nan 0.000 0.509 657 I N -0.061 120.483 120.570 -0.044 0.000 2.179 657 I HA -0.292 3.878 4.170 0.000 0.000 0.242 657 I C 1.696 177.726 176.117 -0.145 0.000 1.088 657 I CA 1.690 62.907 61.300 -0.138 0.000 1.357 657 I CB -0.692 37.286 38.000 -0.035 0.000 1.051 657 I HN -0.008 nan 8.210 nan 0.000 0.409 658 D N 0.245 120.601 120.400 -0.074 0.000 2.363 658 D HA -0.115 4.525 4.640 0.000 0.000 0.226 658 D C 1.678 177.936 176.300 -0.070 0.000 1.020 658 D CA 0.781 54.745 54.000 -0.060 0.000 0.892 658 D CB 0.299 41.085 40.800 -0.023 0.000 0.900 658 D HN 0.532 nan 8.370 nan 0.000 0.531 659 E N -0.267 119.865 120.200 -0.113 0.000 2.441 659 E HA 0.013 4.363 4.350 0.000 0.000 0.212 659 E C 1.320 177.815 176.600 -0.174 0.000 0.840 659 E CA -0.133 56.210 56.400 -0.094 0.000 1.143 659 E CB 0.324 30.015 29.700 -0.016 0.000 1.153 659 E HN -0.130 nan 8.360 nan 0.000 0.539 660 N N 0.691 119.168 118.700 -0.372 0.000 2.322 660 N HA -0.016 4.724 4.740 0.000 0.000 0.194 660 N C 1.047 176.390 175.510 -0.278 0.000 1.126 660 N CA 0.129 52.910 53.050 -0.448 0.000 0.845 660 N CB 0.467 38.319 38.487 -1.057 0.000 0.976 660 N HN 0.250 nan 8.380 nan 0.000 0.475 661 L N 0.787 121.890 121.223 -0.201 0.000 2.357 661 L HA 0.252 4.592 4.340 0.000 0.000 0.211 661 L C 1.775 178.593 176.870 -0.087 0.000 1.075 661 L CA 1.069 55.832 54.840 -0.129 0.000 0.830 661 L CB -0.164 41.832 42.059 -0.106 0.000 0.996 661 L HN -0.128 nan 8.230 nan 0.000 0.467 662 K N -0.343 120.009 120.400 -0.080 0.000 2.442 662 K HA -0.023 4.297 4.320 0.000 0.000 0.198 662 K C 1.690 178.263 176.600 -0.045 0.000 1.044 662 K CA 0.884 57.140 56.287 -0.052 0.000 0.948 662 K CB 0.015 32.490 32.500 -0.041 0.000 0.762 662 K HN 0.445 nan 8.250 nan 0.000 0.472 663 A N 0.756 123.543 122.820 -0.056 0.000 1.973 663 A HA 0.180 4.500 4.320 0.000 0.000 0.210 663 A C 2.217 179.778 177.584 -0.038 0.000 1.200 663 A CA 0.770 52.783 52.037 -0.040 0.000 0.707 663 A CB -0.144 18.832 19.000 -0.040 0.000 0.862 663 A HN 0.221 nan 8.150 nan 0.000 0.461 664 A N 0.046 122.835 122.820 -0.051 0.000 2.125 664 A HA -0.147 4.173 4.320 0.000 0.000 0.219 664 A C 1.581 179.143 177.584 -0.036 0.000 1.156 664 A CA 1.781 53.792 52.037 -0.043 0.000 0.671 664 A CB -0.343 18.624 19.000 -0.054 0.000 0.794 664 A HN 0.479 nan 8.150 nan 0.000 0.459 665 D N -0.399 119.979 120.400 -0.037 0.000 2.259 665 D HA -0.020 4.620 4.640 0.000 0.000 0.216 665 D C 1.279 177.562 176.300 -0.028 0.000 0.961 665 D CA 1.366 55.346 54.000 -0.033 0.000 0.878 665 D CB -0.203 40.578 40.800 -0.033 0.000 1.009 665 D HN 0.502 nan 8.370 nan 0.000 0.490 666 S N 0.960 116.646 115.700 -0.024 0.000 2.945 666 S HA 0.093 4.563 4.470 0.000 0.000 0.227 666 S C -0.126 174.467 174.600 -0.011 0.000 1.353 666 S CA -0.669 57.520 58.200 -0.017 0.000 1.236 666 S CB 0.032 63.224 63.200 -0.014 0.000 1.069 666 S HN -0.082 nan 8.310 nan 0.000 0.509 667 D N 2.260 122.653 120.400 -0.012 0.000 2.396 667 D HA 0.314 4.954 4.640 0.000 0.000 0.225 667 D C -1.708 174.599 176.300 0.010 0.000 1.121 667 D CA -2.060 51.940 54.000 -0.000 0.000 0.853 667 D CB 1.723 42.522 40.800 -0.001 0.000 1.043 667 D HN 0.112 nan 8.370 nan 0.000 0.500 668 P HA -0.082 nan 4.420 nan 0.000 0.218 668 P C 0.913 178.260 177.300 0.078 0.000 1.148 668 P CA 1.107 64.230 63.100 0.038 0.000 0.822 668 P CB 0.163 31.883 31.700 0.033 0.000 0.784 669 T N -3.700 110.905 114.554 0.086 0.000 3.366 669 T HA 0.555 4.905 4.350 0.000 0.000 0.249 669 T C 0.455 175.285 174.700 0.217 0.000 1.028 669 T CA -0.453 61.737 62.100 0.150 0.000 0.938 669 T CB -0.633 68.290 68.868 0.092 0.000 1.046 669 T HN -0.011 nan 8.240 nan 0.000 0.587 670 A N 1.524 124.415 122.820 0.118 0.000 2.380 670 A HA 0.837 5.157 4.320 0.000 0.000 0.315 670 A C -2.756 174.620 177.584 -0.348 0.000 1.101 670 A CA -2.276 49.751 52.037 -0.016 0.000 0.771 670 A CB 0.843 19.821 19.000 -0.036 0.000 1.287 670 A HN 0.237 nan 8.150 nan 0.000 0.436 671 P HA 0.210 nan 4.420 nan 0.000 0.270 671 P C -2.281 174.765 177.300 -0.424 0.000 1.221 671 P CA -0.279 62.306 63.100 -0.859 0.000 0.788 671 P CB -0.144 31.262 31.700 -0.489 0.000 0.904 672 P HA 0.241 nan 4.420 nan 0.000 0.288 672 P C -1.240 175.854 177.300 -0.342 0.000 1.267 672 P CA -0.213 62.680 63.100 -0.344 0.000 0.815 672 P CB 0.580 32.191 31.700 -0.147 0.000 0.989 673 Y N -0.068 120.231 120.300 -0.001 0.000 2.374 673 Y HA 0.223 4.773 4.550 0.000 0.000 0.322 673 Y C 1.300 177.200 175.900 0.001 0.000 1.275 673 Y CA -0.315 57.785 58.100 -0.000 0.000 1.307 673 Y CB 0.181 38.641 38.460 -0.001 0.000 1.282 673 Y HN 0.302 nan 8.280 nan 0.000 0.509 674 D N 0.119 120.627 120.400 0.181 0.000 2.369 674 D HA 0.357 4.997 4.640 0.000 0.000 0.241 674 D C -0.394 175.960 176.300 0.090 0.000 1.271 674 D CA 0.165 54.224 54.000 0.099 0.000 0.942 674 D CB 0.697 41.543 40.800 0.077 0.000 1.129 674 D HN 0.492 nan 8.370 nan 0.000 0.476 675 S N -1.003 114.732 115.700 0.059 0.000 2.542 675 S HA 0.469 4.939 4.470 0.000 0.000 0.276 675 S C -1.031 173.588 174.600 0.032 0.000 1.148 675 S CA -1.000 57.226 58.200 0.043 0.000 0.886 675 S CB 0.334 63.557 63.200 0.038 0.000 1.109 675 S HN 0.290 nan 8.310 nan 0.000 0.458 676 L N 1.947 123.182 121.223 0.021 0.000 2.454 676 L HA 0.701 5.041 4.340 0.000 0.000 0.256 676 L C -0.684 176.175 176.870 -0.018 0.000 1.136 676 L CA -1.120 53.733 54.840 0.022 0.000 0.804 676 L CB 0.957 43.029 42.059 0.021 0.000 1.181 676 L HN 0.704 nan 8.230 nan 0.000 0.469 677 L N 1.478 122.676 121.223 -0.042 0.000 2.518 677 L HA 0.383 4.723 4.340 0.000 0.000 0.262 677 L C -0.781 175.900 176.870 -0.315 0.000 0.982 677 L CA -0.250 54.456 54.840 -0.222 0.000 0.873 677 L CB 1.480 43.354 42.059 -0.309 0.000 1.198 677 L HN 0.162 nan 8.230 nan 0.000 0.427 678 V N 5.882 125.660 119.914 -0.226 0.000 2.446 678 V HA 0.217 4.337 4.120 0.000 0.000 0.276 678 V C 0.086 176.058 176.094 -0.203 0.000 1.030 678 V CA 0.400 62.631 62.300 -0.115 0.000 1.033 678 V CB -0.174 31.621 31.823 -0.046 0.000 0.993 678 V HN 0.507 nan 8.190 nan 0.000 0.477 679 F N 3.213 123.181 119.950 0.031 0.000 2.399 679 F HA 0.445 4.972 4.527 0.000 0.000 0.334 679 F C 0.919 176.754 175.800 0.058 0.000 1.097 679 F CA -0.548 57.480 58.000 0.047 0.000 1.076 679 F CB 1.258 40.289 39.000 0.051 0.000 1.162 679 F HN 0.435 nan 8.300 nan 0.000 0.495 680 D N 1.990 122.536 120.400 0.242 0.000 2.891 680 D HA -0.018 4.622 4.640 0.000 0.000 0.332 680 D C -0.931 175.482 176.300 0.188 0.000 1.369 680 D CA -0.115 53.983 54.000 0.162 0.000 0.827 680 D CB 0.148 41.002 40.800 0.090 0.000 1.141 680 D HN 0.362 nan 8.370 nan 0.000 0.464 681 Y N 2.029 122.391 120.300 0.104 0.000 2.480 681 Y HA 0.112 4.662 4.550 0.000 0.000 0.341 681 Y C 1.309 177.234 175.900 0.041 0.000 1.031 681 Y CA 0.155 58.296 58.100 0.067 0.000 1.295 681 Y CB 0.785 39.283 38.460 0.064 0.000 1.162 681 Y HN -0.039 nan 8.280 nan 0.000 0.523 682 E N 4.210 124.123 120.200 -0.479 0.000 2.431 682 E HA 0.307 4.657 4.350 0.000 0.000 0.200 682 E C 1.175 177.392 176.600 -0.638 0.000 0.995 682 E CA 0.649 56.789 56.400 -0.433 0.000 0.915 682 E CB 0.054 29.638 29.700 -0.194 0.000 0.930 682 E HN 1.064 nan 8.360 nan 0.000 0.496 683 G N 0.698 108.848 108.800 -1.083 0.000 2.496 683 G HA2 -0.282 3.678 3.960 0.000 0.000 0.243 683 G HA3 -0.282 3.678 3.960 0.000 0.000 0.243 683 G C -0.062 174.721 174.900 -0.195 0.000 1.176 683 G CA 0.031 44.743 45.100 -0.646 0.000 0.940 683 G HN 0.849 nan 8.290 nan 0.000 0.573 699 S N 2.031 117.738 115.700 0.011 0.000 2.452 699 S HA 0.552 5.022 4.470 0.000 0.000 0.284 699 S C -0.484 174.122 174.600 0.010 0.000 1.171 699 S CA -0.515 57.693 58.200 0.014 0.000 1.064 699 S CB 1.342 64.549 63.200 0.012 0.000 0.967 699 S HN 0.446 nan 8.310 nan 0.000 0.484 700 D N 1.822 122.231 120.400 0.015 0.000 2.788 700 D HA 0.213 4.854 4.640 0.000 0.000 0.247 700 D C 0.392 176.703 176.300 0.018 0.000 1.236 700 D CA -0.473 53.531 54.000 0.007 0.000 0.898 700 D CB 1.682 42.481 40.800 -0.001 0.000 1.401 700 D HN 0.602 nan 8.370 nan 0.000 0.549 701 Q N 2.059 121.866 119.800 0.012 0.000 2.247 701 Q HA 0.110 4.450 4.340 0.000 0.000 0.204 701 Q C -0.337 175.673 176.000 0.017 0.000 0.872 701 Q CA -0.247 55.570 55.803 0.024 0.000 0.951 701 Q CB 0.021 28.770 28.738 0.019 0.000 1.099 701 Q HN 0.367 nan 8.270 nan 0.000 0.501 702 D N 2.116 122.508 120.400 -0.013 0.000 2.348 702 D HA -0.016 4.624 4.640 0.000 0.000 0.259 702 D C 0.145 176.387 176.300 -0.096 0.000 1.296 702 D CA 0.137 54.105 54.000 -0.053 0.000 0.931 702 D CB 0.636 41.385 40.800 -0.085 0.000 1.067 702 D HN -0.088 nan 8.370 nan 0.000 0.503 703 Q N 2.648 122.437 119.800 -0.019 0.000 2.212 703 Q HA 0.041 4.381 4.340 0.000 0.000 0.213 703 Q C -0.331 175.692 176.000 0.039 0.000 0.874 703 Q CA -0.031 55.832 55.803 0.100 0.000 0.965 703 Q CB 0.323 29.189 28.738 0.215 0.000 1.074 703 Q HN 0.587 nan 8.270 nan 0.000 0.473 704 D N 0.140 120.454 120.400 -0.143 0.000 2.470 704 D HA -0.019 4.622 4.640 0.000 0.000 0.226 704 D C -0.385 175.826 176.300 -0.148 0.000 1.196 704 D CA -0.263 53.692 54.000 -0.076 0.000 0.979 704 D CB -0.053 40.720 40.800 -0.046 0.000 1.059 704 D HN 0.146 nan 8.370 nan 0.000 0.515 705 Y N 1.220 121.471 120.300 -0.082 0.000 2.555 705 Y HA 0.112 4.662 4.550 0.000 0.000 0.259 705 Y C 1.448 176.929 175.900 -0.697 0.000 1.179 705 Y CA -0.525 57.292 58.100 -0.472 0.000 1.230 705 Y CB 0.516 38.810 38.460 -0.277 0.000 1.146 705 Y HN 0.225 nan 8.280 nan 0.000 0.526 706 D N -0.030 120.249 120.400 -0.202 0.000 2.203 706 D HA -0.284 4.356 4.640 0.000 0.000 0.199 706 D C 1.701 177.822 176.300 -0.299 0.000 0.997 706 D CA 1.963 55.856 54.000 -0.178 0.000 0.863 706 D CB -0.537 40.221 40.800 -0.070 0.000 0.928 706 D HN 0.632 nan 8.370 nan 0.000 0.458 707 Y N -0.148 119.989 120.300 -0.272 0.000 2.446 707 Y HA -0.108 4.442 4.550 0.000 0.000 0.287 707 Y C 1.732 177.164 175.900 -0.780 0.000 1.159 707 Y CA 0.510 58.282 58.100 -0.547 0.000 1.297 707 Y CB -0.974 37.067 38.460 -0.697 0.000 0.974 707 Y HN 0.032 nan 8.280 nan 0.000 0.557 708 L N 0.595 121.322 121.223 -0.826 0.000 2.141 708 L HA -0.170 4.170 4.340 0.000 0.000 0.209 708 L C 2.182 178.997 176.870 -0.091 0.000 1.094 708 L CA 1.155 55.766 54.840 -0.381 0.000 0.763 708 L CB -0.534 41.399 42.059 -0.211 0.000 0.908 708 L HN 0.338 nan 8.230 nan 0.000 0.437 709 N N -0.071 118.555 118.700 -0.122 0.000 2.396 709 N HA -0.127 4.613 4.740 0.000 0.000 0.180 709 N C 1.159 176.668 175.510 -0.001 0.000 1.028 709 N CA 0.880 53.916 53.050 -0.023 0.000 0.893 709 N CB 0.138 38.604 38.487 -0.035 0.000 0.967 709 N HN 0.410 nan 8.380 nan 0.000 0.440 710 E N -0.712 119.446 120.200 -0.070 0.000 2.403 710 E HA -0.004 4.346 4.350 0.000 0.000 0.188 710 E C -0.022 176.651 176.600 0.121 0.000 1.056 710 E CA -0.048 56.344 56.400 -0.013 0.000 0.892 710 E CB 0.299 29.960 29.700 -0.066 0.000 1.049 710 E HN 0.234 nan 8.360 nan 0.000 0.465 711 W N 0.689 121.978 121.300 -0.018 0.000 2.848 711 W HA 0.474 5.134 4.660 0.000 0.000 0.396 711 W C 1.179 177.695 176.519 -0.004 0.000 1.553 711 W CA -1.173 56.123 57.345 -0.083 0.000 1.488 711 W CB -0.557 28.726 29.460 -0.296 0.000 1.732 711 W HN -0.120 nan 8.180 nan 0.000 0.681 712 G N 1.435 110.371 108.800 0.226 0.000 2.794 712 G HA2 -0.101 3.859 3.960 0.000 0.000 0.249 712 G HA3 -0.101 3.859 3.960 0.000 0.000 0.249 712 G C 0.850 175.926 174.900 0.293 0.000 1.236 712 G CA -0.005 45.233 45.100 0.230 0.000 0.880 712 G HN 0.539 nan 8.290 nan 0.000 0.586 713 N N -0.376 118.447 118.700 0.204 0.000 2.409 713 N HA -0.098 4.642 4.740 0.000 0.000 0.179 713 N C 1.693 177.301 175.510 0.164 0.000 1.032 713 N CA 0.435 53.582 53.050 0.161 0.000 0.898 713 N CB -0.128 38.418 38.487 0.098 0.000 0.971 713 N HN 0.562 nan 8.380 nan 0.000 0.441 714 R N -0.523 120.089 120.500 0.187 0.000 2.328 714 R HA 0.022 4.362 4.340 0.000 0.000 0.207 714 R C 0.352 176.600 176.300 -0.088 0.000 1.056 714 R CA 0.649 56.775 56.100 0.043 0.000 1.016 714 R CB -0.256 30.042 30.300 -0.003 0.000 0.872 714 R HN 0.255 nan 8.270 nan 0.000 0.471 715 F N 0.120 120.127 119.950 0.095 0.000 2.653 715 F HA 0.194 4.721 4.527 0.000 0.000 0.304 715 F C 1.977 177.839 175.800 0.103 0.000 1.092 715 F CA -0.390 57.689 58.000 0.131 0.000 1.279 715 F CB 0.137 39.290 39.000 0.256 0.000 1.044 715 F HN -0.162 nan 8.300 nan 0.000 0.564 716 K N 1.445 121.967 120.400 0.203 0.000 1.987 716 K HA -0.266 4.054 4.320 0.000 0.000 0.216 716 K C 2.170 178.824 176.600 0.089 0.000 1.051 716 K CA 1.892 58.257 56.287 0.130 0.000 0.942 716 K CB -0.138 32.414 32.500 0.087 0.000 0.722 716 K HN 0.126 nan 8.250 nan 0.000 0.444 717 K N 0.437 120.869 120.400 0.054 0.000 2.173 717 K HA -0.156 4.164 4.320 0.000 0.000 0.207 717 K C 2.172 178.802 176.600 0.050 0.000 1.046 717 K CA 1.531 57.837 56.287 0.032 0.000 0.929 717 K CB -0.056 32.446 32.500 0.003 0.000 0.720 717 K HN 0.216 nan 8.250 nan 0.000 0.453 718 L N -0.547 120.723 121.223 0.079 0.000 2.068 718 L HA -0.089 4.251 4.340 0.000 0.000 0.204 718 L C 2.491 179.439 176.870 0.130 0.000 1.076 718 L CA 1.009 55.920 54.840 0.119 0.000 0.753 718 L CB -0.477 41.672 42.059 0.151 0.000 0.910 718 L HN 0.219 nan 8.230 nan 0.000 0.439 719 A N 0.148 123.045 122.820 0.127 0.000 1.948 719 A HA -0.287 4.033 4.320 0.000 0.000 0.220 719 A C 1.800 179.408 177.584 0.041 0.000 1.177 719 A CA 2.331 54.410 52.037 0.070 0.000 0.636 719 A CB -0.706 18.337 19.000 0.071 0.000 0.815 719 A HN 0.397 nan 8.150 nan 0.000 0.449 720 D N -0.658 119.766 120.400 0.040 0.000 2.149 720 D HA -0.145 4.495 4.640 0.000 0.000 0.198 720 D C 2.004 178.291 176.300 -0.021 0.000 0.990 720 D CA 1.606 55.612 54.000 0.010 0.000 0.839 720 D CB -0.248 40.559 40.800 0.012 0.000 0.948 720 D HN 0.548 nan 8.370 nan 0.000 0.460 721 M N -1.380 118.212 119.600 -0.014 0.000 2.216 721 M HA -0.025 4.455 4.480 0.000 0.000 0.264 721 M C 1.057 177.192 176.300 -0.275 0.000 1.080 721 M CA 0.947 56.177 55.300 -0.118 0.000 1.153 721 M CB 0.036 32.594 32.600 -0.070 0.000 1.356 721 M HN -0.010 nan 8.290 nan 0.000 0.432 722 Y N 0.631 120.832 120.300 -0.165 0.000 2.468 722 Y HA 0.384 4.934 4.550 0.000 0.000 0.268 722 Y C 1.227 177.060 175.900 -0.112 0.000 1.177 722 Y CA 0.260 58.211 58.100 -0.249 0.000 1.265 722 Y CB -0.233 37.865 38.460 -0.604 0.000 1.103 722 Y HN 0.365 nan 8.280 nan 0.000 0.522 723 G N 0.000 108.803 108.800 0.006 0.000 5.446 723 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 723 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 723 G CA 0.000 45.104 45.100 0.006 0.000 0.502 723 G HN 0.000 nan 8.290 nan 0.000 0.925