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 2ve8_1_C DATA FIRST_RESID 746 DATA SEQUENCE DDPLYDEAVR FVTESRRASI SAVQRKLKIG YNRAARMIEA MEMAGVVTPM DATA SEQUENCE NXXGSREVIA PAPVR 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 746 D HA 0.000 nan 4.640 nan 0.000 0.175 746 D C 0.000 176.296 176.300 -0.007 0.000 2.045 746 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 746 D CB 0.000 40.756 40.800 -0.074 0.000 0.688 747 D N 0.754 121.167 120.400 0.021 0.000 2.738 747 D HA 0.283 4.923 4.640 0.000 0.000 0.237 747 D C -1.717 174.627 176.300 0.073 0.000 1.123 747 D CA -1.743 52.287 54.000 0.050 0.000 0.856 747 D CB 2.969 43.815 40.800 0.076 0.000 1.552 747 D HN -0.061 nan 8.370 nan 0.000 0.480 748 P HA -0.026 nan 4.420 nan 0.000 0.222 748 P C 1.351 178.695 177.300 0.073 0.000 1.147 748 P CA 0.558 63.691 63.100 0.056 0.000 0.790 748 P CB 0.522 32.242 31.700 0.033 0.000 0.780 749 L N -2.137 119.128 121.223 0.070 0.000 2.612 749 L HA 0.037 4.377 4.340 0.000 0.000 0.230 749 L C 2.407 179.321 176.870 0.073 0.000 1.140 749 L CA -0.041 54.831 54.840 0.054 0.000 0.896 749 L CB -0.825 41.248 42.059 0.024 0.000 1.065 749 L HN -0.100 nan 8.230 nan 0.000 0.447 750 Y N 1.471 121.775 120.300 0.006 0.000 2.097 750 Y HA -0.337 4.213 4.550 0.000 0.000 0.282 750 Y C 2.199 178.110 175.900 0.018 0.000 1.152 750 Y CA 1.991 60.097 58.100 0.010 0.000 1.136 750 Y CB 0.155 38.618 38.460 0.006 0.000 0.975 750 Y HN 0.258 nan 8.280 nan 0.000 0.498 751 D N 0.120 120.521 120.400 0.002 0.000 2.144 751 D HA -0.167 4.473 4.640 0.000 0.000 0.199 751 D C 1.975 178.214 176.300 -0.101 0.000 0.984 751 D CA 1.556 55.507 54.000 -0.081 0.000 0.834 751 D CB -0.251 40.575 40.800 0.044 0.000 0.955 751 D HN 0.594 nan 8.370 nan 0.000 0.465 752 E N 0.526 120.698 120.200 -0.048 0.000 2.072 752 E HA -0.106 4.245 4.350 0.000 0.000 0.191 752 E C 2.107 178.696 176.600 -0.019 0.000 0.985 752 E CA 0.849 57.236 56.400 -0.022 0.000 0.801 752 E CB -0.010 29.685 29.700 -0.009 0.000 0.750 752 E HN 0.182 nan 8.360 nan 0.000 0.452 753 A N 1.081 123.862 122.820 -0.065 0.000 1.902 753 A HA -0.139 4.181 4.320 0.000 0.000 0.217 753 A C 2.514 180.057 177.584 -0.068 0.000 1.181 753 A CA 1.160 53.177 52.037 -0.033 0.000 0.623 753 A CB -0.652 18.302 19.000 -0.075 0.000 0.818 753 A HN 0.107 nan 8.150 nan 0.000 0.443 754 V N 0.097 119.857 119.914 -0.256 0.000 2.343 754 V HA -0.274 3.846 4.120 0.000 0.000 0.247 754 V C 2.623 178.647 176.094 -0.116 0.000 1.051 754 V CA 2.177 64.333 62.300 -0.241 0.000 1.036 754 V CB -0.843 30.759 31.823 -0.368 0.000 0.654 754 V HN 0.532 nan 8.190 nan 0.000 0.451 755 R N -0.739 119.719 120.500 -0.069 0.000 2.096 755 R HA -0.226 4.114 4.340 0.000 0.000 0.240 755 R C 2.259 178.561 176.300 0.003 0.000 1.139 755 R CA 2.239 58.326 56.100 -0.022 0.000 0.952 755 R CB -0.660 29.643 30.300 0.006 0.000 0.854 755 R HN 0.545 nan 8.270 nan 0.000 0.436 756 F N 1.769 121.675 119.950 -0.074 0.000 2.102 756 F HA -0.223 4.304 4.527 0.000 0.000 0.298 756 F C 2.227 177.994 175.800 -0.056 0.000 1.105 756 F CA 1.618 59.584 58.000 -0.057 0.000 1.239 756 F CB -0.645 38.321 39.000 -0.056 0.000 0.991 756 F HN -0.133 nan 8.300 nan 0.000 0.474 757 V N -0.369 119.342 119.914 -0.337 0.000 2.295 757 V HA -0.246 3.874 4.120 0.000 0.000 0.246 757 V C 2.276 178.165 176.094 -0.342 0.000 1.049 757 V CA 2.696 64.741 62.300 -0.425 0.000 1.024 757 V CB -2.028 29.703 31.823 -0.154 0.000 0.648 757 V HN 0.584 nan 8.190 nan 0.000 0.447 758 T N -2.304 112.120 114.554 -0.217 0.000 2.995 758 T HA -0.031 4.319 4.350 0.000 0.000 0.269 758 T C 1.654 176.259 174.700 -0.159 0.000 1.091 758 T CA 1.457 63.464 62.100 -0.154 0.000 1.128 758 T CB -0.375 68.433 68.868 -0.101 0.000 0.891 758 T HN 0.696 nan 8.240 nan 0.000 0.492 759 E N 1.634 121.719 120.200 -0.191 0.000 2.060 759 E HA -0.023 4.327 4.350 0.000 0.000 0.189 759 E C 2.518 178.997 176.600 -0.203 0.000 0.974 759 E CA 1.177 57.485 56.400 -0.152 0.000 0.808 759 E CB 0.003 29.645 29.700 -0.097 0.000 0.768 759 E HN 0.713 nan 8.360 nan 0.000 0.453 760 S N 0.061 115.536 115.700 -0.375 0.000 2.496 760 S HA -0.010 4.460 4.470 0.000 0.000 0.224 760 S C 0.816 175.255 174.600 -0.269 0.000 0.996 760 S CA -0.078 57.908 58.200 -0.357 0.000 0.927 760 S CB 0.142 62.926 63.200 -0.693 0.000 0.774 760 S HN 0.072 nan 8.310 nan 0.000 0.524 761 R N 0.605 120.943 120.500 -0.270 0.000 3.875 761 R HA -0.116 4.225 4.340 0.000 0.000 0.321 761 R C -0.848 175.354 176.300 -0.163 0.000 1.196 761 R CA 0.820 56.813 56.100 -0.178 0.000 0.868 761 R CB -2.692 27.541 30.300 -0.111 0.000 1.333 761 R HN 0.626 nan 8.270 nan 0.000 0.522 762 R N -0.172 120.185 120.500 -0.239 0.000 2.494 762 R HA 0.637 4.978 4.340 0.000 0.000 0.305 762 R C 0.424 176.661 176.300 -0.105 0.000 0.959 762 R CA 0.160 56.180 56.100 -0.133 0.000 0.864 762 R CB 1.918 32.175 30.300 -0.071 0.000 1.159 762 R HN 0.153 nan 8.270 nan 0.000 0.446 763 A N 1.359 124.164 122.820 -0.025 0.000 2.610 763 A HA 0.139 4.460 4.320 0.000 0.000 0.291 763 A C 0.285 177.890 177.584 0.036 0.000 1.116 763 A CA -0.411 51.630 52.037 0.006 0.000 0.963 763 A CB 0.325 19.315 19.000 -0.017 0.000 1.220 763 A HN 0.673 nan 8.150 nan 0.000 0.530 764 S N -0.683 115.051 115.700 0.055 0.000 2.617 764 S HA 0.505 4.975 4.470 0.000 0.000 0.269 764 S C 1.146 175.768 174.600 0.037 0.000 1.292 764 S CA -0.477 57.749 58.200 0.044 0.000 1.010 764 S CB 0.579 63.810 63.200 0.051 0.000 0.944 764 S HN 0.257 nan 8.310 nan 0.000 0.536 765 I N 1.671 122.236 120.570 -0.007 0.000 2.226 765 I HA -0.232 3.938 4.170 0.000 0.000 0.245 765 I C 2.825 178.927 176.117 -0.025 0.000 1.100 765 I CA 1.616 62.871 61.300 -0.076 0.000 1.374 765 I CB -0.697 37.179 38.000 -0.206 0.000 1.057 765 I HN 0.902 nan 8.210 nan 0.000 0.413 766 S N 1.353 117.070 115.700 0.028 0.000 2.370 766 S HA -0.183 4.287 4.470 0.000 0.000 0.226 766 S C 2.227 176.842 174.600 0.025 0.000 1.033 766 S CA 0.982 59.206 58.200 0.040 0.000 1.011 766 S CB -0.693 62.541 63.200 0.056 0.000 0.852 766 S HN 0.436 nan 8.310 nan 0.000 0.457 767 A N 1.410 124.270 122.820 0.066 0.000 1.930 767 A HA 0.122 4.442 4.320 0.000 0.000 0.217 767 A C 2.416 179.990 177.584 -0.017 0.000 1.175 767 A CA 1.440 53.547 52.037 0.115 0.000 0.627 767 A CB -1.007 18.170 19.000 0.295 0.000 0.815 767 A HN 0.427 nan 8.150 nan 0.000 0.443 768 V N 0.006 119.936 119.914 0.027 0.000 2.358 768 V HA -0.306 3.814 4.120 0.000 0.000 0.246 768 V C 2.628 178.614 176.094 -0.181 0.000 1.047 768 V CA 2.176 64.408 62.300 -0.113 0.000 1.035 768 V CB -0.913 30.915 31.823 0.008 0.000 0.658 768 V HN 0.623 nan 8.190 nan 0.000 0.452 769 Q N -0.383 119.356 119.800 -0.102 0.000 2.096 769 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 769 Q C 2.490 178.424 176.000 -0.110 0.000 0.982 769 Q CA 1.720 57.473 55.803 -0.084 0.000 0.850 769 Q CB -0.215 28.506 28.738 -0.028 0.000 0.901 769 Q HN 0.566 nan 8.270 nan 0.000 0.422 770 R N 0.154 120.582 120.500 -0.121 0.000 2.153 770 R HA -0.083 4.257 4.340 0.000 0.000 0.218 770 R C 2.143 178.324 176.300 -0.198 0.000 1.072 770 R CA 1.005 57.035 56.100 -0.117 0.000 0.990 770 R CB 0.017 30.269 30.300 -0.080 0.000 0.889 770 R HN -0.024 nan 8.270 nan 0.000 0.452 771 K N 1.067 121.243 120.400 -0.372 0.000 2.076 771 K HA -0.016 4.304 4.320 0.000 0.000 0.204 771 K C 1.535 177.945 176.600 -0.317 0.000 1.051 771 K CA 1.283 57.268 56.287 -0.504 0.000 0.949 771 K CB 0.058 31.803 32.500 -1.259 0.000 0.726 771 K HN 0.084 nan 8.250 nan 0.000 0.443 772 L N 0.403 121.467 121.223 -0.265 0.000 2.585 772 L HA 0.217 4.557 4.340 0.000 0.000 0.226 772 L C -0.235 176.573 176.870 -0.103 0.000 1.113 772 L CA -0.059 54.685 54.840 -0.159 0.000 0.876 772 L CB -0.069 41.909 42.059 -0.136 0.000 1.072 772 L HN 0.158 nan 8.230 nan 0.000 0.468 773 K N 1.635 121.974 120.400 -0.101 0.000 3.244 773 K HA -0.176 4.144 4.320 0.000 0.000 0.270 773 K C -0.409 176.165 176.600 -0.043 0.000 1.016 773 K CA 0.551 56.800 56.287 -0.063 0.000 0.754 773 K CB -1.793 30.676 32.500 -0.051 0.000 1.326 773 K HN 0.504 nan 8.250 nan 0.000 0.465 774 I N -4.056 116.488 120.570 -0.044 0.000 3.206 774 I HA 0.739 4.909 4.170 0.000 0.000 0.313 774 I C 0.717 176.831 176.117 -0.005 0.000 1.103 774 I CA -1.250 60.035 61.300 -0.024 0.000 0.985 774 I CB 1.776 39.758 38.000 -0.031 0.000 1.240 774 I HN 0.006 nan 8.210 nan 0.000 0.464 775 G N -0.019 108.789 108.800 0.014 0.000 2.580 775 G HA2 0.185 4.146 3.960 0.000 0.000 0.278 775 G HA3 0.185 4.146 3.960 0.000 0.000 0.278 775 G C -0.104 174.838 174.900 0.069 0.000 1.212 775 G CA -0.295 44.837 45.100 0.053 0.000 0.939 775 G HN 0.845 nan 8.290 nan 0.000 0.513 776 Y N 0.164 120.463 120.300 -0.001 0.000 2.097 776 Y HA -0.231 4.319 4.550 0.001 0.000 0.282 776 Y C 2.689 178.594 175.900 0.008 0.000 1.152 776 Y CA 2.570 60.672 58.100 0.004 0.000 1.136 776 Y CB -0.141 38.322 38.460 0.004 0.000 0.975 776 Y HN 0.637 nan 8.280 nan 0.000 0.498 777 N N -0.420 118.407 118.700 0.212 0.000 2.188 777 N HA -0.185 4.555 4.740 0.000 0.000 0.184 777 N C 2.017 177.526 175.510 -0.002 0.000 1.018 777 N CA 0.795 53.925 53.050 0.133 0.000 0.858 777 N CB -0.222 38.347 38.487 0.137 0.000 0.989 777 N HN 0.307 nan 8.380 nan 0.000 0.426 778 R N 1.131 121.633 120.500 0.004 0.000 2.081 778 R HA -0.064 4.276 4.340 0.000 0.000 0.235 778 R C 2.196 178.471 176.300 -0.042 0.000 1.131 778 R CA 1.356 57.451 56.100 -0.009 0.000 0.960 778 R CB -0.149 30.152 30.300 0.001 0.000 0.856 778 R HN 0.144 nan 8.270 nan 0.000 0.436 779 A N 0.649 123.417 122.820 -0.086 0.000 1.902 779 A HA -0.090 4.230 4.320 0.000 0.000 0.217 779 A C 2.340 179.837 177.584 -0.145 0.000 1.181 779 A CA 1.653 53.624 52.037 -0.110 0.000 0.623 779 A CB -0.786 18.130 19.000 -0.140 0.000 0.818 779 A HN 0.530 nan 8.150 nan 0.000 0.443 780 A N -0.263 122.399 122.820 -0.264 0.000 1.933 780 A HA -0.152 4.168 4.320 0.000 0.000 0.218 780 A C 2.236 179.763 177.584 -0.094 0.000 1.175 780 A CA 1.477 53.361 52.037 -0.254 0.000 0.628 780 A CB -0.444 18.314 19.000 -0.404 0.000 0.814 780 A HN 0.558 nan 8.150 nan 0.000 0.444 781 R N -1.143 119.326 120.500 -0.052 0.000 2.075 781 R HA -0.018 4.323 4.340 0.000 0.000 0.232 781 R C 2.211 178.528 176.300 0.028 0.000 1.126 781 R CA 1.641 57.739 56.100 -0.004 0.000 0.963 781 R CB -0.348 29.956 30.300 0.007 0.000 0.858 781 R HN 0.527 nan 8.270 nan 0.000 0.435 782 M N 0.102 119.727 119.600 0.042 0.000 2.229 782 M HA -0.105 4.375 4.480 0.000 0.000 0.264 782 M C 2.145 178.517 176.300 0.121 0.000 1.063 782 M CA 1.462 56.838 55.300 0.126 0.000 1.114 782 M CB -0.117 32.550 32.600 0.111 0.000 1.387 782 M HN 0.119 nan 8.290 nan 0.000 0.420 783 I N 0.042 120.637 120.570 0.043 0.000 2.286 783 I HA -0.269 3.902 4.170 0.000 0.000 0.248 783 I C 2.121 178.267 176.117 0.048 0.000 1.115 783 I CA 1.361 62.683 61.300 0.036 0.000 1.392 783 I CB -0.379 37.618 38.000 -0.005 0.000 1.065 783 I HN 0.314 nan 8.210 nan 0.000 0.418 784 E N 0.882 121.102 120.200 0.032 0.000 2.110 784 E HA -0.219 4.132 4.350 0.000 0.000 0.193 784 E C 2.365 178.994 176.600 0.048 0.000 0.988 784 E CA 1.240 57.659 56.400 0.031 0.000 0.804 784 E CB -0.175 29.535 29.700 0.017 0.000 0.745 784 E HN 0.530 nan 8.360 nan 0.000 0.458 785 A N 0.975 123.838 122.820 0.072 0.000 1.933 785 A HA -0.187 4.133 4.320 0.000 0.000 0.218 785 A C 2.130 179.807 177.584 0.156 0.000 1.175 785 A CA 1.316 53.388 52.037 0.059 0.000 0.628 785 A CB -0.409 18.594 19.000 0.004 0.000 0.814 785 A HN 0.152 nan 8.150 nan 0.000 0.444 786 M N -1.119 118.638 119.600 0.262 0.000 2.229 786 M HA -0.142 4.338 4.480 0.000 0.000 0.264 786 M C 2.177 178.544 176.300 0.112 0.000 1.063 786 M CA 1.765 57.204 55.300 0.233 0.000 1.114 786 M CB -0.308 32.367 32.600 0.125 0.000 1.387 786 M HN 0.659 nan 8.290 nan 0.000 0.420 787 E N 0.628 120.871 120.200 0.073 0.000 2.072 787 E HA -0.250 4.100 4.350 0.000 0.000 0.191 787 E C 1.966 178.587 176.600 0.036 0.000 0.985 787 E CA 1.257 57.682 56.400 0.042 0.000 0.801 787 E CB -0.017 29.701 29.700 0.029 0.000 0.750 787 E HN 0.287 nan 8.360 nan 0.000 0.452 788 M N 0.685 120.303 119.600 0.031 0.000 2.213 788 M HA -0.038 4.442 4.480 0.000 0.000 0.263 788 M C 1.710 178.020 176.300 0.016 0.000 1.062 788 M CA 1.723 57.030 55.300 0.013 0.000 1.105 788 M CB -0.101 32.494 32.600 -0.007 0.000 1.385 788 M HN 0.141 nan 8.290 nan 0.000 0.417 789 A N -1.165 121.679 122.820 0.040 0.000 2.251 789 A HA 0.508 4.829 4.320 0.000 0.000 0.209 789 A C 1.595 179.211 177.584 0.054 0.000 1.187 789 A CA 0.470 52.538 52.037 0.051 0.000 0.823 789 A CB -1.232 17.834 19.000 0.110 0.000 0.846 789 A HN 0.955 nan 8.150 nan 0.000 0.486 790 G N -1.602 107.224 108.800 0.043 0.000 2.153 790 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 790 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 790 G C 0.842 175.760 174.900 0.031 0.000 0.994 790 G CA 0.517 45.636 45.100 0.030 0.000 0.698 790 G HN 0.622 nan 8.290 nan 0.000 0.521 791 V N -0.551 119.391 119.914 0.045 0.000 2.649 791 V HA 0.211 4.331 4.120 0.000 0.000 0.248 791 V C 1.643 177.740 176.094 0.005 0.000 1.054 791 V CA 1.851 64.166 62.300 0.025 0.000 1.073 791 V CB 0.321 32.165 31.823 0.035 0.000 0.699 791 V HN 1.175 nan 8.190 nan 0.000 0.463 792 V N -2.895 117.027 119.914 0.013 0.000 3.102 792 V HA 0.743 4.863 4.120 0.000 0.000 0.312 792 V C -0.071 176.028 176.094 0.008 0.000 1.135 792 V CA -0.330 61.971 62.300 0.002 0.000 1.022 792 V CB 1.440 33.264 31.823 0.002 0.000 1.056 792 V HN 0.279 nan 8.190 nan 0.000 0.436 793 T N 0.287 114.842 114.554 0.002 0.000 2.813 793 T HA 0.551 4.901 4.350 0.000 0.000 0.297 793 T C -2.292 172.413 174.700 0.008 0.000 1.036 793 T CA -1.167 60.936 62.100 0.005 0.000 1.044 793 T CB 0.657 69.526 68.868 0.002 0.000 0.993 793 T HN 0.777 nan 8.240 nan 0.000 0.535 794 P HA 0.131 nan 4.420 nan 0.000 0.270 794 P C -0.134 177.172 177.300 0.011 0.000 1.227 794 P CA -0.494 62.613 63.100 0.011 0.000 0.788 794 P CB 0.245 31.951 31.700 0.010 0.000 0.926 795 M N 1.964 121.572 119.600 0.013 0.000 2.245 795 M HA 0.072 4.552 4.480 0.000 0.000 0.344 795 M C 0.869 177.177 176.300 0.013 0.000 1.170 795 M CA 0.555 55.864 55.300 0.015 0.000 1.135 795 M CB -0.141 32.471 32.600 0.020 0.000 1.574 795 M HN 0.367 nan 8.290 nan 0.000 0.452 800 S N -0.606 115.105 115.700 0.019 0.000 2.625 800 S HA 0.872 5.342 4.470 0.000 0.000 0.271 800 S C -0.867 173.740 174.600 0.011 0.000 1.161 800 S CA -1.000 57.210 58.200 0.016 0.000 0.820 800 S CB 2.475 65.683 63.200 0.013 0.000 1.137 800 S HN 0.357 nan 8.310 nan 0.000 0.470 801 R N 0.027 120.531 120.500 0.007 0.000 2.837 801 R HA 0.596 4.937 4.340 0.000 0.000 0.271 801 R C -1.087 175.209 176.300 -0.006 0.000 0.993 801 R CA -0.816 55.286 56.100 0.002 0.000 0.931 801 R CB 1.996 32.298 30.300 0.003 0.000 1.206 801 R HN 0.731 nan 8.270 nan 0.000 0.474 802 E N 0.897 121.092 120.200 -0.009 0.000 2.202 802 E HA 0.308 4.658 4.350 0.000 0.000 0.272 802 E C -0.770 175.816 176.600 -0.023 0.000 0.951 802 E CA -0.897 55.493 56.400 -0.017 0.000 0.813 802 E CB 2.359 32.051 29.700 -0.014 0.000 1.151 802 E HN 0.113 nan 8.360 nan 0.000 0.398 803 V N 3.906 123.798 119.914 -0.037 0.000 2.461 803 V HA 0.029 4.149 4.120 0.000 0.000 0.275 803 V C 0.785 176.857 176.094 -0.036 0.000 1.047 803 V CA -0.092 62.180 62.300 -0.046 0.000 0.955 803 V CB 0.767 32.544 31.823 -0.076 0.000 0.988 803 V HN 0.681 nan 8.190 nan 0.000 0.471 804 I N 2.893 123.447 120.570 -0.027 0.000 3.039 804 I HA 0.240 4.410 4.170 0.000 0.000 0.270 804 I C 1.531 177.635 176.117 -0.021 0.000 1.150 804 I CA 0.503 61.791 61.300 -0.019 0.000 1.448 804 I CB -0.838 37.157 38.000 -0.009 0.000 1.197 804 I HN 0.640 nan 8.210 nan 0.000 0.450 805 A N 3.541 126.348 122.820 -0.023 0.000 2.406 805 A HA 0.387 4.707 4.320 0.000 0.000 0.243 805 A C -2.047 175.519 177.584 -0.031 0.000 1.082 805 A CA -0.649 51.376 52.037 -0.021 0.000 0.786 805 A CB -0.959 18.030 19.000 -0.018 0.000 1.029 805 A HN 0.079 nan 8.150 nan 0.000 0.495 806 P HA 0.328 nan 4.420 nan 0.000 0.272 806 P C -0.031 177.247 177.300 -0.037 0.000 1.240 806 P CA 0.070 63.153 63.100 -0.029 0.000 0.791 806 P CB 0.476 32.164 31.700 -0.020 0.000 0.978 807 A N 2.519 125.315 122.820 -0.041 0.000 2.386 807 A HA 0.396 4.716 4.320 0.000 0.000 0.246 807 A C -1.924 175.642 177.584 -0.031 0.000 1.089 807 A CA -0.914 51.096 52.037 -0.045 0.000 0.790 807 A CB -1.792 17.181 19.000 -0.046 0.000 1.042 807 A HN 0.437 nan 8.150 nan 0.000 0.497 808 P HA 0.125 nan 4.420 nan 0.000 0.267 808 P C 1.144 178.436 177.300 -0.014 0.000 1.200 808 P CA 0.125 63.215 63.100 -0.018 0.000 0.772 808 P CB 0.454 32.145 31.700 -0.015 0.000 0.855 809 V N -0.679 119.230 119.914 -0.009 0.000 2.626 809 V HA 0.061 4.182 4.120 0.000 0.000 0.252 809 V C 0.951 177.041 176.094 -0.006 0.000 1.067 809 V CA 1.979 64.275 62.300 -0.007 0.000 1.081 809 V CB -1.671 30.149 31.823 -0.004 0.000 0.686 809 V HN 0.755 nan 8.190 nan 0.000 0.468 810 R N 0.000 120.497 120.500 -0.005 0.000 0.000 810 R HA 0.000 4.340 4.340 0.000 0.000 0.000 810 R CA 0.000 nan 56.100 nan 0.000 0.000 810 R CB 0.000 nan 30.300 nan 0.000 0.000 810 R HN 0.000 nan 8.270 nan 0.000 0.000