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 2ve9_1_E DATA FIRST_RESID 747 DATA SEQUENCE DPLYDEAVRF VTESRRASIS AVQRKLKIGY NRAARMIEAM EMAGVVTPMN DATA SEQUENCE TNGSREVIAP APV 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 747 D HA 0.000 nan 4.640 nan 0.000 0.175 747 D C 0.000 176.339 176.300 0.065 0.000 2.045 747 D CA 0.000 54.017 54.000 0.029 0.000 0.868 747 D CB 0.000 40.833 40.800 0.056 0.000 0.688 748 P HA 0.035 nan 4.420 nan 0.000 0.226 748 P C 1.377 178.715 177.300 0.064 0.000 1.153 748 P CA 0.310 63.439 63.100 0.049 0.000 0.777 748 P CB 0.542 32.258 31.700 0.027 0.000 0.794 749 L N -2.271 118.992 121.223 0.068 0.000 2.592 749 L HA 0.066 4.406 4.340 -0.000 0.000 0.227 749 L C 2.387 179.305 176.870 0.078 0.000 1.127 749 L CA -0.026 54.846 54.840 0.053 0.000 0.884 749 L CB -0.665 41.410 42.059 0.025 0.000 1.065 749 L HN -0.107 nan 8.230 nan 0.000 0.457 750 Y N 1.329 121.630 120.300 0.002 0.000 2.181 750 Y HA -0.294 4.256 4.550 -0.000 0.000 0.288 750 Y C 2.115 178.025 175.900 0.017 0.000 1.146 750 Y CA 1.833 59.938 58.100 0.007 0.000 1.164 750 Y CB 0.161 38.622 38.460 0.002 0.000 0.982 750 Y HN 0.223 nan 8.280 nan 0.000 0.515 751 D N 0.133 120.542 120.400 0.016 0.000 2.117 751 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 751 D C 2.017 178.268 176.300 -0.081 0.000 0.987 751 D CA 1.681 55.649 54.000 -0.054 0.000 0.829 751 D CB -0.311 40.513 40.800 0.040 0.000 0.961 751 D HN 0.447 nan 8.370 nan 0.000 0.460 752 E N 0.480 120.659 120.200 -0.035 0.000 2.077 752 E HA -0.091 4.258 4.350 -0.000 0.000 0.193 752 E C 1.907 178.500 176.600 -0.011 0.000 0.989 752 E CA 1.277 57.668 56.400 -0.015 0.000 0.800 752 E CB -0.236 29.460 29.700 -0.006 0.000 0.746 752 E HN 0.184 nan 8.360 nan 0.000 0.452 753 A N -0.073 122.713 122.820 -0.057 0.000 1.877 753 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 753 A C 2.469 180.013 177.584 -0.066 0.000 1.186 753 A CA 1.696 53.711 52.037 -0.037 0.000 0.620 753 A CB -0.801 18.151 19.000 -0.081 0.000 0.822 753 A HN 0.204 nan 8.150 nan 0.000 0.443 754 V N 0.150 119.910 119.914 -0.256 0.000 2.343 754 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 754 V C 2.660 178.690 176.094 -0.108 0.000 1.051 754 V CA 2.250 64.404 62.300 -0.244 0.000 1.036 754 V CB -0.836 30.755 31.823 -0.388 0.000 0.654 754 V HN 0.696 nan 8.190 nan 0.000 0.451 755 R N -0.454 120.008 120.500 -0.064 0.000 2.081 755 R HA -0.219 4.121 4.340 -0.000 0.000 0.235 755 R C 2.310 178.618 176.300 0.014 0.000 1.131 755 R CA 2.150 58.238 56.100 -0.019 0.000 0.960 755 R CB -0.449 29.853 30.300 0.003 0.000 0.856 755 R HN 0.475 nan 8.270 nan 0.000 0.436 756 F N 0.917 120.826 119.950 -0.069 0.000 2.102 756 F HA -0.168 4.359 4.527 0.000 0.000 0.298 756 F C 1.906 177.677 175.800 -0.047 0.000 1.105 756 F CA 1.504 59.474 58.000 -0.050 0.000 1.239 756 F CB -0.522 38.450 39.000 -0.046 0.000 0.991 756 F HN -0.179 nan 8.300 nan 0.000 0.474 757 V N 0.623 120.411 119.914 -0.211 0.000 2.295 757 V HA -0.331 3.789 4.120 -0.000 0.000 0.246 757 V C 2.652 178.593 176.094 -0.254 0.000 1.049 757 V CA 2.576 64.706 62.300 -0.282 0.000 1.024 757 V CB -1.395 30.373 31.823 -0.092 0.000 0.648 757 V HN 0.646 nan 8.190 nan 0.000 0.447 758 T N -2.511 111.945 114.554 -0.163 0.000 2.951 758 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 758 T C 1.619 176.240 174.700 -0.131 0.000 1.073 758 T CA 1.451 63.477 62.100 -0.123 0.000 1.134 758 T CB -0.206 68.613 68.868 -0.081 0.000 0.884 758 T HN 0.568 nan 8.240 nan 0.000 0.479 759 E N 1.379 121.486 120.200 -0.155 0.000 2.076 759 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 759 E C 2.562 179.049 176.600 -0.188 0.000 0.979 759 E CA 1.253 57.572 56.400 -0.134 0.000 0.807 759 E CB 0.003 29.654 29.700 -0.082 0.000 0.761 759 E HN 0.736 nan 8.360 nan 0.000 0.454 760 S N -0.189 115.302 115.700 -0.348 0.000 2.470 760 S HA -0.012 4.457 4.470 -0.000 0.000 0.225 760 S C 0.919 175.359 174.600 -0.267 0.000 1.006 760 S CA 0.021 58.000 58.200 -0.369 0.000 0.934 760 S CB 0.235 62.993 63.200 -0.736 0.000 0.778 760 S HN 0.081 nan 8.310 nan 0.000 0.517 761 R N 0.371 120.720 120.500 -0.252 0.000 3.989 761 R HA -0.092 4.248 4.340 -0.000 0.000 0.377 761 R C -0.940 175.267 176.300 -0.156 0.000 1.158 761 R CA 0.853 56.855 56.100 -0.164 0.000 1.035 761 R CB -2.438 27.799 30.300 -0.105 0.000 1.557 761 R HN 0.567 nan 8.270 nan 0.000 0.551 762 R N 0.347 120.705 120.500 -0.237 0.000 2.207 762 R HA 0.545 4.885 4.340 -0.000 0.000 0.334 762 R C 0.738 176.983 176.300 -0.090 0.000 1.013 762 R CA 0.396 56.410 56.100 -0.143 0.000 0.858 762 R CB 1.548 31.769 30.300 -0.131 0.000 1.094 762 R HN 0.172 nan 8.270 nan 0.000 0.457 763 A N 1.858 124.664 122.820 -0.024 0.000 2.535 763 A HA 0.061 4.381 4.320 -0.000 0.000 0.273 763 A C 0.704 178.318 177.584 0.050 0.000 1.267 763 A CA -0.323 51.721 52.037 0.012 0.000 0.940 763 A CB 0.207 19.206 19.000 -0.001 0.000 1.101 763 A HN 0.687 nan 8.150 nan 0.000 0.521 764 S N -0.442 115.299 115.700 0.069 0.000 2.572 764 S HA 0.332 4.802 4.470 -0.000 0.000 0.279 764 S C 1.111 175.773 174.600 0.102 0.000 1.341 764 S CA -0.332 57.918 58.200 0.082 0.000 1.043 764 S CB 0.264 63.513 63.200 0.082 0.000 0.887 764 S HN 0.290 nan 8.310 nan 0.000 0.516 765 I N 2.256 122.885 120.570 0.099 0.000 2.226 765 I HA -0.184 3.985 4.170 -0.000 0.000 0.245 765 I C 2.684 178.863 176.117 0.103 0.000 1.100 765 I CA 1.469 62.826 61.300 0.096 0.000 1.374 765 I CB -0.630 37.449 38.000 0.131 0.000 1.057 765 I HN 0.714 nan 8.210 nan 0.000 0.413 766 S N 0.653 116.422 115.700 0.116 0.000 2.382 766 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 766 S C 2.260 176.900 174.600 0.067 0.000 1.027 766 S CA 1.236 59.492 58.200 0.094 0.000 0.991 766 S CB -0.376 62.873 63.200 0.082 0.000 0.823 766 S HN 0.543 nan 8.310 nan 0.000 0.469 767 A N 1.178 124.060 122.820 0.104 0.000 1.902 767 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 767 A C 2.339 179.936 177.584 0.021 0.000 1.181 767 A CA 1.488 53.608 52.037 0.138 0.000 0.623 767 A CB -0.895 18.286 19.000 0.302 0.000 0.818 767 A HN 0.342 nan 8.150 nan 0.000 0.443 768 V N 0.434 120.401 119.914 0.088 0.000 2.295 768 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 768 V C 2.793 178.815 176.094 -0.120 0.000 1.049 768 V CA 2.332 64.611 62.300 -0.036 0.000 1.024 768 V CB -0.861 31.009 31.823 0.079 0.000 0.648 768 V HN 0.853 nan 8.190 nan 0.000 0.447 769 Q N 0.161 119.935 119.800 -0.043 0.000 2.135 769 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 769 Q C 2.375 178.333 176.000 -0.070 0.000 0.981 769 Q CA 1.878 57.659 55.803 -0.037 0.000 0.856 769 Q CB -0.126 28.625 28.738 0.022 0.000 0.902 769 Q HN 0.566 nan 8.270 nan 0.000 0.425 770 R N 0.055 120.504 120.500 -0.085 0.000 2.073 770 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 770 R C 2.377 178.576 176.300 -0.169 0.000 1.120 770 R CA 1.412 57.455 56.100 -0.095 0.000 0.967 770 R CB -0.129 30.133 30.300 -0.064 0.000 0.862 770 R HN 0.092 nan 8.270 nan 0.000 0.436 771 K N 1.364 121.573 120.400 -0.319 0.000 2.026 771 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 771 K C 1.622 178.054 176.600 -0.280 0.000 1.048 771 K CA 1.471 57.488 56.287 -0.449 0.000 0.929 771 K CB -0.180 31.679 32.500 -1.069 0.000 0.713 771 K HN 0.115 nan 8.250 nan 0.000 0.439 772 L N 0.653 121.738 121.223 -0.229 0.000 2.592 772 L HA 0.148 4.488 4.340 -0.000 0.000 0.227 772 L C -0.126 176.692 176.870 -0.087 0.000 1.127 772 L CA 0.042 54.799 54.840 -0.138 0.000 0.884 772 L CB -0.181 41.812 42.059 -0.110 0.000 1.065 772 L HN 0.212 nan 8.230 nan 0.000 0.457 773 K N 1.644 121.993 120.400 -0.085 0.000 3.419 773 K HA -0.189 4.130 4.320 -0.000 0.000 0.272 773 K C -0.348 176.231 176.600 -0.036 0.000 0.973 773 K CA 0.611 56.867 56.287 -0.053 0.000 0.749 773 K CB -1.920 30.554 32.500 -0.043 0.000 1.403 773 K HN 0.511 nan 8.250 nan 0.000 0.456 774 I N -4.059 116.490 120.570 -0.034 0.000 3.239 774 I HA 0.732 4.902 4.170 -0.000 0.000 0.314 774 I C 0.666 176.781 176.117 -0.003 0.000 1.126 774 I CA -1.240 60.048 61.300 -0.019 0.000 0.973 774 I CB 1.838 39.823 38.000 -0.025 0.000 1.252 774 I HN -0.001 nan 8.210 nan 0.000 0.463 775 G N -0.095 108.710 108.800 0.008 0.000 2.547 775 G HA2 0.206 4.166 3.960 -0.000 0.000 0.291 775 G HA3 0.206 4.166 3.960 -0.000 0.000 0.291 775 G C -0.103 174.828 174.900 0.050 0.000 1.211 775 G CA -0.300 44.825 45.100 0.042 0.000 0.950 775 G HN 0.840 nan 8.290 nan 0.000 0.504 776 Y N 0.187 120.487 120.300 0.001 0.000 2.128 776 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 776 Y C 2.526 178.432 175.900 0.010 0.000 1.154 776 Y CA 2.634 60.737 58.100 0.006 0.000 1.149 776 Y CB -0.385 38.079 38.460 0.006 0.000 0.976 776 Y HN 0.625 nan 8.280 nan 0.000 0.505 777 N N -0.304 118.275 118.700 -0.201 0.000 2.120 777 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 777 N C 2.049 177.418 175.510 -0.235 0.000 1.024 777 N CA 1.009 53.887 53.050 -0.287 0.000 0.852 777 N CB -0.243 38.221 38.487 -0.039 0.000 1.003 777 N HN 0.322 nan 8.380 nan 0.000 0.424 778 R N 0.811 121.233 120.500 -0.130 0.000 2.075 778 R HA -0.024 4.315 4.340 -0.000 0.000 0.232 778 R C 2.130 178.377 176.300 -0.088 0.000 1.126 778 R CA 1.225 57.277 56.100 -0.081 0.000 0.963 778 R CB -0.093 30.183 30.300 -0.039 0.000 0.858 778 R HN 0.156 nan 8.270 nan 0.000 0.435 779 A N 0.670 123.420 122.820 -0.117 0.000 1.873 779 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 779 A C 2.342 179.851 177.584 -0.124 0.000 1.186 779 A CA 1.509 53.492 52.037 -0.091 0.000 0.616 779 A CB -0.822 18.136 19.000 -0.069 0.000 0.823 779 A HN 0.497 nan 8.150 nan 0.000 0.442 780 A N -0.302 122.347 122.820 -0.285 0.000 1.908 780 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 780 A C 2.259 179.755 177.584 -0.146 0.000 1.181 780 A CA 1.868 53.733 52.037 -0.288 0.000 0.627 780 A CB -0.560 18.065 19.000 -0.624 0.000 0.818 780 A HN 0.544 nan 8.150 nan 0.000 0.445 781 R N -1.078 119.339 120.500 -0.138 0.000 2.091 781 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 781 R C 2.180 178.479 176.300 -0.002 0.000 1.136 781 R CA 1.984 58.047 56.100 -0.061 0.000 0.959 781 R CB -0.281 29.986 30.300 -0.056 0.000 0.856 781 R HN 0.585 nan 8.270 nan 0.000 0.437 782 M N -0.203 119.412 119.600 0.025 0.000 2.200 782 M HA -0.121 4.359 4.480 -0.000 0.000 0.265 782 M C 2.052 178.429 176.300 0.129 0.000 1.066 782 M CA 0.872 56.251 55.300 0.130 0.000 1.127 782 M CB -0.022 32.666 32.600 0.145 0.000 1.379 782 M HN 0.155 nan 8.290 nan 0.000 0.420 783 I N 0.441 121.044 120.570 0.055 0.000 2.208 783 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 783 I C 2.262 178.413 176.117 0.056 0.000 1.097 783 I CA 1.680 63.011 61.300 0.051 0.000 1.363 783 I CB -1.117 36.900 38.000 0.028 0.000 1.051 783 I HN 0.297 nan 8.210 nan 0.000 0.413 784 E N 1.074 121.295 120.200 0.034 0.000 2.077 784 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 784 E C 2.240 178.866 176.600 0.043 0.000 0.989 784 E CA 1.617 58.034 56.400 0.028 0.000 0.800 784 E CB -0.146 29.557 29.700 0.005 0.000 0.746 784 E HN 0.411 nan 8.360 nan 0.000 0.452 785 A N 0.206 123.064 122.820 0.063 0.000 1.902 785 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 785 A C 2.245 179.917 177.584 0.148 0.000 1.181 785 A CA 1.884 53.956 52.037 0.058 0.000 0.623 785 A CB -0.543 18.460 19.000 0.006 0.000 0.818 785 A HN 0.331 nan 8.150 nan 0.000 0.443 786 M N -1.199 118.537 119.600 0.227 0.000 2.175 786 M HA -0.148 4.332 4.480 -0.000 0.000 0.264 786 M C 2.184 178.543 176.300 0.097 0.000 1.063 786 M CA 1.788 57.201 55.300 0.187 0.000 1.119 786 M CB -0.378 32.288 32.600 0.110 0.000 1.377 786 M HN 0.628 nan 8.290 nan 0.000 0.415 787 E N 0.936 121.176 120.200 0.068 0.000 2.051 787 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 787 E C 1.978 178.599 176.600 0.036 0.000 0.991 787 E CA 1.202 57.628 56.400 0.042 0.000 0.799 787 E CB 0.013 29.733 29.700 0.033 0.000 0.748 787 E HN 0.485 nan 8.360 nan 0.000 0.449 788 M N -0.124 119.496 119.600 0.033 0.000 2.279 788 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 788 M C 1.984 178.297 176.300 0.022 0.000 1.062 788 M CA 1.232 56.543 55.300 0.018 0.000 1.099 788 M CB 0.134 32.736 32.600 0.003 0.000 1.394 788 M HN 0.142 nan 8.290 nan 0.000 0.426 789 A N -0.511 122.335 122.820 0.044 0.000 2.308 789 A HA 0.436 4.756 4.320 -0.000 0.000 0.217 789 A C 1.565 179.178 177.584 0.049 0.000 1.216 789 A CA 0.588 52.656 52.037 0.053 0.000 0.864 789 A CB -0.493 18.567 19.000 0.101 0.000 0.902 789 A HN 0.595 nan 8.150 nan 0.000 0.499 790 G N -1.144 107.680 108.800 0.040 0.000 2.160 790 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 790 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 790 G C 0.866 175.782 174.900 0.027 0.000 1.008 790 G CA 0.558 45.675 45.100 0.028 0.000 0.724 790 G HN 0.641 nan 8.290 nan 0.000 0.514 791 V N -0.615 119.322 119.914 0.039 0.000 2.407 791 V HA 0.163 4.283 4.120 -0.000 0.000 0.245 791 V C 1.740 177.839 176.094 0.008 0.000 1.041 791 V CA 1.909 64.223 62.300 0.023 0.000 1.040 791 V CB 0.001 31.841 31.823 0.029 0.000 0.671 791 V HN 1.205 nan 8.190 nan 0.000 0.455 792 V N -2.579 117.345 119.914 0.016 0.000 3.074 792 V HA 0.752 4.872 4.120 -0.000 0.000 0.314 792 V C -0.060 176.042 176.094 0.013 0.000 1.117 792 V CA -0.337 61.968 62.300 0.008 0.000 1.014 792 V CB 1.465 33.294 31.823 0.010 0.000 1.057 792 V HN 0.319 nan 8.190 nan 0.000 0.438 793 T N 0.375 114.935 114.554 0.009 0.000 2.828 793 T HA 0.535 4.884 4.350 -0.000 0.000 0.290 793 T C -2.425 172.284 174.700 0.014 0.000 1.019 793 T CA -1.346 60.760 62.100 0.010 0.000 1.031 793 T CB 0.775 69.647 68.868 0.007 0.000 1.001 793 T HN 0.839 nan 8.240 nan 0.000 0.531 794 P HA 0.156 nan 4.420 nan 0.000 0.271 794 P C 0.235 177.544 177.300 0.015 0.000 1.216 794 P CA -0.552 62.557 63.100 0.016 0.000 0.776 794 P CB 0.314 32.023 31.700 0.014 0.000 0.881 795 M N 1.949 121.560 119.600 0.019 0.000 2.248 795 M HA 0.170 4.650 4.480 -0.000 0.000 0.337 795 M C 0.382 176.691 176.300 0.015 0.000 1.121 795 M CA 0.226 55.537 55.300 0.018 0.000 1.155 795 M CB -0.132 32.482 32.600 0.024 0.000 1.514 795 M HN 0.280 nan 8.290 nan 0.000 0.452 796 N N 1.764 120.472 118.700 0.013 0.000 2.366 796 N HA 0.221 4.961 4.740 -0.000 0.000 0.277 796 N C 0.199 175.716 175.510 0.011 0.000 1.275 796 N CA -0.636 52.420 53.050 0.011 0.000 0.964 796 N CB 0.076 38.568 38.487 0.008 0.000 1.167 796 N HN 0.702 nan 8.380 nan 0.000 0.568 797 T N 0.682 115.242 114.554 0.009 0.000 2.620 797 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 797 T C 1.512 176.218 174.700 0.010 0.000 1.044 797 T CA 2.443 64.548 62.100 0.009 0.000 1.161 797 T CB -0.913 67.960 68.868 0.007 0.000 0.862 797 T HN 0.757 nan 8.240 nan 0.000 0.438 798 N N 1.187 119.893 118.700 0.009 0.000 2.520 798 N HA 0.148 4.888 4.740 -0.000 0.000 0.185 798 N C 1.297 176.814 175.510 0.013 0.000 1.068 798 N CA 1.087 54.143 53.050 0.010 0.000 0.911 798 N CB -0.517 37.974 38.487 0.008 0.000 0.961 798 N HN 0.580 nan 8.380 nan 0.000 0.446 799 G N -1.978 106.831 108.800 0.015 0.000 2.159 799 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.227 799 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.227 799 G C -0.347 174.567 174.900 0.022 0.000 0.986 799 G CA 0.102 45.214 45.100 0.021 0.000 0.651 799 G HN 0.395 nan 8.290 nan 0.000 0.523 800 S N 0.805 116.516 115.700 0.017 0.000 2.438 800 S HA 0.593 5.063 4.470 -0.000 0.000 0.293 800 S C 0.516 175.125 174.600 0.014 0.000 1.141 800 S CA -0.595 57.615 58.200 0.016 0.000 1.080 800 S CB 1.038 64.245 63.200 0.011 0.000 0.978 800 S HN 0.460 nan 8.310 nan 0.000 0.479 801 R N 2.272 122.781 120.500 0.016 0.000 2.349 801 R HA 0.345 4.684 4.340 -0.000 0.000 0.299 801 R C -0.268 176.033 176.300 0.003 0.000 1.027 801 R CA -0.659 55.448 56.100 0.012 0.000 0.958 801 R CB 0.650 30.960 30.300 0.017 0.000 1.047 801 R HN 0.478 nan 8.270 nan 0.000 0.468 802 E N 1.820 122.019 120.200 -0.001 0.000 2.242 802 E HA 0.210 4.560 4.350 -0.000 0.000 0.275 802 E C -0.528 176.064 176.600 -0.014 0.000 1.002 802 E CA -0.787 55.608 56.400 -0.009 0.000 0.841 802 E CB 1.988 31.684 29.700 -0.008 0.000 1.109 802 E HN 0.197 nan 8.360 nan 0.000 0.394 803 V N 4.418 124.316 119.914 -0.026 0.000 2.432 803 V HA 0.065 4.185 4.120 -0.000 0.000 0.271 803 V C 1.288 177.366 176.094 -0.026 0.000 1.046 803 V CA -0.212 62.069 62.300 -0.033 0.000 0.945 803 V CB 0.638 32.426 31.823 -0.057 0.000 0.992 803 V HN 0.587 nan 8.190 nan 0.000 0.471 804 I N 3.082 123.641 120.570 -0.018 0.000 2.729 804 I HA 0.183 4.353 4.170 -0.000 0.000 0.256 804 I C 1.686 177.794 176.117 -0.015 0.000 1.115 804 I CA 0.669 61.961 61.300 -0.013 0.000 1.446 804 I CB -0.711 37.287 38.000 -0.004 0.000 1.176 804 I HN 0.652 nan 8.210 nan 0.000 0.446 805 A N 3.999 126.809 122.820 -0.016 0.000 2.520 805 A HA 0.228 4.548 4.320 -0.000 0.000 0.235 805 A C -1.994 175.575 177.584 -0.025 0.000 1.065 805 A CA -0.490 51.537 52.037 -0.017 0.000 0.764 805 A CB -1.016 17.974 19.000 -0.017 0.000 1.002 805 A HN 0.118 nan 8.150 nan 0.000 0.502 806 P HA 0.345 nan 4.420 nan 0.000 0.274 806 P C -0.148 177.133 177.300 -0.032 0.000 1.231 806 P CA -0.004 63.081 63.100 -0.025 0.000 0.790 806 P CB 0.748 32.438 31.700 -0.017 0.000 0.951 807 A N 3.880 126.678 122.820 -0.037 0.000 2.531 807 A HA 0.329 4.649 4.320 -0.000 0.000 0.236 807 A C -1.795 175.771 177.584 -0.030 0.000 1.062 807 A CA -0.638 51.374 52.037 -0.042 0.000 0.760 807 A CB -1.642 17.333 19.000 -0.043 0.000 0.995 807 A HN 0.443 nan 8.150 nan 0.000 0.501 808 P HA 0.611 nan 4.420 nan 0.000 0.274 808 P C -0.140 177.151 177.300 -0.015 0.000 1.231 808 P CA 0.402 63.490 63.100 -0.019 0.000 0.790 808 P CB 0.801 32.490 31.700 -0.018 0.000 0.951 809 V N 0.000 119.908 119.914 -0.010 0.000 2.409 809 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 809 V CA 0.000 nan 62.300 nan 0.000 1.235 809 V CB 0.000 nan 31.823 nan 0.000 1.184 809 V HN 0.000 nan 8.190 nan 0.000 0.556