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_B DATA FIRST_RESID 747 DATA SEQUENCE DPLYDEAVRF VTESRRASIS AVQRKLKIGY NRAARMIEAM EMAGVVTPMN DATA SEQUENCE TNGSREVIAP AP 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 0.000 176.341 176.300 0.068 0.000 2.045 747 D CA 0.000 54.020 54.000 0.034 0.000 0.868 747 D CB 0.000 40.839 40.800 0.065 0.000 0.688 748 P HA 0.009 nan 4.420 nan 0.000 0.225 748 P C 1.398 178.737 177.300 0.064 0.000 1.148 748 P CA 0.512 63.642 63.100 0.049 0.000 0.779 748 P CB 0.474 32.191 31.700 0.027 0.000 0.780 749 L N -2.624 118.640 121.223 0.068 0.000 2.592 749 L HA 0.085 4.425 4.340 -0.000 0.000 0.227 749 L C 2.335 179.251 176.870 0.078 0.000 1.127 749 L CA -0.136 54.736 54.840 0.053 0.000 0.884 749 L CB -0.623 41.450 42.059 0.024 0.000 1.065 749 L HN -0.118 nan 8.230 nan 0.000 0.457 750 Y N 1.502 121.803 120.300 0.002 0.000 2.097 750 Y HA -0.342 4.208 4.550 -0.000 0.000 0.282 750 Y C 2.185 178.096 175.900 0.018 0.000 1.152 750 Y CA 1.997 60.102 58.100 0.008 0.000 1.136 750 Y CB 0.162 38.624 38.460 0.003 0.000 0.975 750 Y HN 0.253 nan 8.280 nan 0.000 0.498 751 D N 0.132 120.545 120.400 0.022 0.000 2.149 751 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 751 D C 1.963 178.213 176.300 -0.082 0.000 0.990 751 D CA 1.679 55.646 54.000 -0.056 0.000 0.839 751 D CB -0.263 40.561 40.800 0.040 0.000 0.948 751 D HN 0.597 nan 8.370 nan 0.000 0.460 752 E N 0.533 120.711 120.200 -0.038 0.000 2.077 752 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 752 E C 2.120 178.714 176.600 -0.009 0.000 0.989 752 E CA 0.951 57.341 56.400 -0.016 0.000 0.800 752 E CB -0.034 29.662 29.700 -0.007 0.000 0.746 752 E HN 0.194 nan 8.360 nan 0.000 0.452 753 A N 1.060 123.848 122.820 -0.053 0.000 1.902 753 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 753 A C 2.524 180.078 177.584 -0.051 0.000 1.181 753 A CA 1.114 53.140 52.037 -0.019 0.000 0.623 753 A CB -0.695 18.269 19.000 -0.060 0.000 0.818 753 A HN 0.105 nan 8.150 nan 0.000 0.443 754 V N 0.079 119.844 119.914 -0.248 0.000 2.287 754 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 754 V C 2.665 178.692 176.094 -0.111 0.000 1.053 754 V CA 2.332 64.482 62.300 -0.249 0.000 1.027 754 V CB -0.785 30.802 31.823 -0.394 0.000 0.646 754 V HN 0.633 nan 8.190 nan 0.000 0.447 755 R N -0.934 119.527 120.500 -0.065 0.000 2.091 755 R HA -0.221 4.119 4.340 -0.000 0.000 0.238 755 R C 2.280 178.590 176.300 0.018 0.000 1.136 755 R CA 2.176 58.265 56.100 -0.018 0.000 0.959 755 R CB -0.388 29.916 30.300 0.006 0.000 0.856 755 R HN 0.521 nan 8.270 nan 0.000 0.437 756 F N 1.054 120.961 119.950 -0.070 0.000 2.075 756 F HA -0.205 4.322 4.527 0.000 0.000 0.297 756 F C 2.096 177.867 175.800 -0.047 0.000 1.113 756 F CA 1.787 59.756 58.000 -0.052 0.000 1.218 756 F CB -0.711 38.260 39.000 -0.048 0.000 0.984 756 F HN -0.086 nan 8.300 nan 0.000 0.472 757 V N -0.574 119.164 119.914 -0.295 0.000 2.427 757 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 757 V C 2.231 178.158 176.094 -0.279 0.000 1.051 757 V CA 2.452 64.526 62.300 -0.376 0.000 1.048 757 V CB -1.862 29.875 31.823 -0.143 0.000 0.666 757 V HN 0.592 nan 8.190 nan 0.000 0.456 758 T N -2.424 112.022 114.554 -0.181 0.000 2.951 758 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 758 T C 1.719 176.340 174.700 -0.131 0.000 1.073 758 T CA 1.403 63.426 62.100 -0.129 0.000 1.134 758 T CB -0.363 68.455 68.868 -0.084 0.000 0.884 758 T HN 0.682 nan 8.240 nan 0.000 0.479 759 E N 1.595 121.700 120.200 -0.157 0.000 2.060 759 E HA -0.040 4.310 4.350 -0.000 0.000 0.189 759 E C 2.639 179.134 176.600 -0.175 0.000 0.974 759 E CA 1.276 57.598 56.400 -0.130 0.000 0.808 759 E CB -0.073 29.579 29.700 -0.079 0.000 0.768 759 E HN 0.733 nan 8.360 nan 0.000 0.453 760 S N 0.229 115.735 115.700 -0.323 0.000 2.436 760 S HA -0.056 4.414 4.470 -0.000 0.000 0.228 760 S C 0.980 175.434 174.600 -0.244 0.000 1.014 760 S CA 0.143 58.141 58.200 -0.336 0.000 0.950 760 S CB 0.112 62.905 63.200 -0.679 0.000 0.784 760 S HN 0.079 nan 8.310 nan 0.000 0.504 761 R N 0.291 120.648 120.500 -0.237 0.000 3.953 761 R HA -0.120 4.220 4.340 -0.000 0.000 0.340 761 R C -0.876 175.335 176.300 -0.148 0.000 1.195 761 R CA 0.968 56.973 56.100 -0.157 0.000 0.929 761 R CB -2.706 27.534 30.300 -0.100 0.000 1.402 761 R HN 0.650 nan 8.270 nan 0.000 0.540 762 R N 0.210 120.577 120.500 -0.222 0.000 2.294 762 R HA 0.605 4.945 4.340 -0.000 0.000 0.319 762 R C 0.718 176.955 176.300 -0.104 0.000 0.984 762 R CA 0.363 56.378 56.100 -0.141 0.000 0.861 762 R CB 1.491 31.712 30.300 -0.131 0.000 1.104 762 R HN 0.177 nan 8.270 nan 0.000 0.451 763 A N 1.697 124.500 122.820 -0.028 0.000 2.594 763 A HA 0.102 4.422 4.320 -0.000 0.000 0.287 763 A C 0.426 178.039 177.584 0.048 0.000 1.227 763 A CA -0.424 51.617 52.037 0.008 0.000 0.952 763 A CB 0.294 19.291 19.000 -0.004 0.000 1.161 763 A HN 0.692 nan 8.150 nan 0.000 0.524 764 S N -0.433 115.308 115.700 0.069 0.000 2.576 764 S HA 0.390 4.860 4.470 -0.000 0.000 0.276 764 S C 1.126 175.787 174.600 0.103 0.000 1.339 764 S CA -0.401 57.849 58.200 0.083 0.000 1.039 764 S CB 0.341 63.590 63.200 0.083 0.000 0.902 764 S HN 0.291 nan 8.310 nan 0.000 0.516 765 I N 2.232 122.861 120.570 0.098 0.000 2.208 765 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 765 I C 2.670 178.847 176.117 0.100 0.000 1.097 765 I CA 1.447 62.803 61.300 0.093 0.000 1.363 765 I CB -0.629 37.450 38.000 0.130 0.000 1.051 765 I HN 0.708 nan 8.210 nan 0.000 0.413 766 S N 0.634 116.403 115.700 0.114 0.000 2.368 766 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 766 S C 2.280 176.919 174.600 0.066 0.000 1.030 766 S CA 1.227 59.483 58.200 0.094 0.000 0.999 766 S CB -0.385 62.865 63.200 0.083 0.000 0.844 766 S HN 0.541 nan 8.310 nan 0.000 0.459 767 A N 1.245 124.127 122.820 0.103 0.000 1.883 767 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 767 A C 2.350 179.943 177.584 0.015 0.000 1.186 767 A CA 1.726 53.846 52.037 0.139 0.000 0.624 767 A CB -0.995 18.188 19.000 0.305 0.000 0.822 767 A HN 0.347 nan 8.150 nan 0.000 0.444 768 V N 0.304 120.270 119.914 0.087 0.000 2.295 768 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 768 V C 2.777 178.800 176.094 -0.119 0.000 1.049 768 V CA 2.344 64.617 62.300 -0.044 0.000 1.024 768 V CB -0.884 30.989 31.823 0.082 0.000 0.648 768 V HN 0.843 nan 8.190 nan 0.000 0.447 769 Q N 0.298 120.072 119.800 -0.044 0.000 2.077 769 Q HA -0.273 4.067 4.340 -0.000 0.000 0.206 769 Q C 2.413 178.370 176.000 -0.071 0.000 0.989 769 Q CA 2.139 57.920 55.803 -0.038 0.000 0.853 769 Q CB -0.159 28.592 28.738 0.022 0.000 0.907 769 Q HN 0.575 nan 8.270 nan 0.000 0.418 770 R N 0.090 120.540 120.500 -0.082 0.000 2.075 770 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 770 R C 2.439 178.636 176.300 -0.171 0.000 1.126 770 R CA 1.486 57.527 56.100 -0.097 0.000 0.963 770 R CB -0.246 30.013 30.300 -0.068 0.000 0.858 770 R HN 0.104 nan 8.270 nan 0.000 0.435 771 K N 1.434 121.642 120.400 -0.321 0.000 2.032 771 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 771 K C 1.649 178.084 176.600 -0.276 0.000 1.048 771 K CA 1.537 57.551 56.287 -0.454 0.000 0.927 771 K CB -0.250 31.599 32.500 -1.085 0.000 0.712 771 K HN 0.132 nan 8.250 nan 0.000 0.441 772 L N 0.634 121.723 121.223 -0.224 0.000 2.592 772 L HA 0.145 4.485 4.340 -0.000 0.000 0.227 772 L C -0.123 176.696 176.870 -0.085 0.000 1.127 772 L CA 0.059 54.819 54.840 -0.134 0.000 0.884 772 L CB -0.213 41.783 42.059 -0.105 0.000 1.065 772 L HN 0.248 nan 8.230 nan 0.000 0.457 773 K N 1.604 121.954 120.400 -0.084 0.000 3.257 773 K HA -0.188 4.132 4.320 -0.000 0.000 0.270 773 K C -0.310 176.268 176.600 -0.035 0.000 0.984 773 K CA 0.607 56.863 56.287 -0.052 0.000 0.739 773 K CB -1.849 30.625 32.500 -0.043 0.000 1.351 773 K HN 0.519 nan 8.250 nan 0.000 0.463 774 I N -4.091 116.459 120.570 -0.034 0.000 3.206 774 I HA 0.729 4.899 4.170 -0.000 0.000 0.313 774 I C 0.649 176.763 176.117 -0.005 0.000 1.103 774 I CA -1.198 60.090 61.300 -0.021 0.000 0.985 774 I CB 1.877 39.860 38.000 -0.028 0.000 1.240 774 I HN -0.009 nan 8.210 nan 0.000 0.464 775 G N 0.071 108.874 108.800 0.005 0.000 2.547 775 G HA2 0.194 4.154 3.960 -0.000 0.000 0.291 775 G HA3 0.194 4.154 3.960 -0.000 0.000 0.291 775 G C -0.108 174.817 174.900 0.042 0.000 1.211 775 G CA -0.300 44.823 45.100 0.038 0.000 0.950 775 G HN 0.851 nan 8.290 nan 0.000 0.504 776 Y N 0.309 120.609 120.300 0.001 0.000 2.165 776 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 776 Y C 2.515 178.421 175.900 0.010 0.000 1.155 776 Y CA 2.592 60.696 58.100 0.006 0.000 1.164 776 Y CB -0.374 38.090 38.460 0.006 0.000 0.978 776 Y HN 0.637 nan 8.280 nan 0.000 0.513 777 N N -0.248 118.327 118.700 -0.209 0.000 2.120 777 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 777 N C 2.065 177.422 175.510 -0.255 0.000 1.024 777 N CA 1.119 53.995 53.050 -0.290 0.000 0.852 777 N CB -0.256 38.210 38.487 -0.035 0.000 1.003 777 N HN 0.319 nan 8.380 nan 0.000 0.424 778 R N 0.760 121.174 120.500 -0.143 0.000 2.092 778 R HA -0.008 4.332 4.340 -0.000 0.000 0.231 778 R C 2.120 178.359 176.300 -0.103 0.000 1.119 778 R CA 1.114 57.159 56.100 -0.091 0.000 0.970 778 R CB -0.094 30.179 30.300 -0.045 0.000 0.864 778 R HN 0.165 nan 8.270 nan 0.000 0.440 779 A N 0.688 123.426 122.820 -0.136 0.000 1.898 779 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 779 A C 2.307 179.804 177.584 -0.145 0.000 1.181 779 A CA 1.591 53.563 52.037 -0.109 0.000 0.620 779 A CB -0.675 18.276 19.000 -0.083 0.000 0.819 779 A HN 0.498 nan 8.150 nan 0.000 0.442 780 A N -0.344 122.284 122.820 -0.321 0.000 1.877 780 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 780 A C 2.223 179.723 177.584 -0.140 0.000 1.186 780 A CA 1.795 53.656 52.037 -0.294 0.000 0.620 780 A CB -0.511 18.140 19.000 -0.581 0.000 0.822 780 A HN 0.523 nan 8.150 nan 0.000 0.443 781 R N -1.153 119.266 120.500 -0.136 0.000 2.103 781 R HA -0.123 4.217 4.340 -0.000 0.000 0.242 781 R C 2.235 178.533 176.300 -0.002 0.000 1.142 781 R CA 2.064 58.129 56.100 -0.059 0.000 0.960 781 R CB -0.295 29.972 30.300 -0.055 0.000 0.858 781 R HN 0.579 nan 8.270 nan 0.000 0.439 782 M N -0.357 119.254 119.600 0.018 0.000 2.156 782 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 782 M C 1.907 178.277 176.300 0.116 0.000 1.067 782 M CA 1.018 56.385 55.300 0.110 0.000 1.131 782 M CB -0.004 32.663 32.600 0.112 0.000 1.368 782 M HN 0.169 nan 8.290 nan 0.000 0.416 783 I N 0.367 120.968 120.570 0.051 0.000 2.208 783 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 783 I C 2.272 178.423 176.117 0.056 0.000 1.097 783 I CA 1.670 63.000 61.300 0.050 0.000 1.363 783 I CB -1.274 36.743 38.000 0.029 0.000 1.051 783 I HN 0.448 nan 8.210 nan 0.000 0.413 784 E N 0.978 121.200 120.200 0.036 0.000 2.058 784 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 784 E C 2.297 178.925 176.600 0.047 0.000 0.997 784 E CA 1.518 57.936 56.400 0.031 0.000 0.801 784 E CB 0.059 29.763 29.700 0.008 0.000 0.746 784 E HN 0.431 nan 8.360 nan 0.000 0.450 785 A N 0.892 123.752 122.820 0.067 0.000 1.940 785 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 785 A C 2.199 179.883 177.584 0.166 0.000 1.176 785 A CA 1.762 53.838 52.037 0.065 0.000 0.631 785 A CB -0.508 18.495 19.000 0.004 0.000 0.814 785 A HN 0.316 nan 8.150 nan 0.000 0.446 786 M N -1.343 118.405 119.600 0.246 0.000 2.175 786 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 786 M C 2.203 178.567 176.300 0.105 0.000 1.063 786 M CA 1.760 57.181 55.300 0.202 0.000 1.119 786 M CB -0.364 32.300 32.600 0.107 0.000 1.377 786 M HN 0.627 nan 8.290 nan 0.000 0.415 787 E N 0.778 121.022 120.200 0.074 0.000 2.077 787 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 787 E C 1.947 178.570 176.600 0.038 0.000 0.989 787 E CA 1.183 57.611 56.400 0.046 0.000 0.800 787 E CB 0.034 29.755 29.700 0.036 0.000 0.746 787 E HN 0.473 nan 8.360 nan 0.000 0.452 788 M N -0.281 119.341 119.600 0.037 0.000 2.374 788 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 788 M C 1.884 178.198 176.300 0.023 0.000 1.067 788 M CA 1.105 56.416 55.300 0.020 0.000 1.103 788 M CB 0.268 32.870 32.600 0.003 0.000 1.402 788 M HN 0.126 nan 8.290 nan 0.000 0.444 789 A N -0.592 122.256 122.820 0.048 0.000 2.308 789 A HA 0.451 4.771 4.320 -0.000 0.000 0.217 789 A C 1.544 179.161 177.584 0.056 0.000 1.216 789 A CA 0.562 52.635 52.037 0.059 0.000 0.864 789 A CB -0.482 18.587 19.000 0.115 0.000 0.902 789 A HN 0.585 nan 8.150 nan 0.000 0.499 790 G N -1.312 107.515 108.800 0.046 0.000 2.153 790 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 790 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 790 G C 0.892 175.811 174.900 0.031 0.000 0.994 790 G CA 0.543 45.662 45.100 0.032 0.000 0.698 790 G HN 0.617 nan 8.290 nan 0.000 0.521 791 V N -0.528 119.412 119.914 0.044 0.000 2.488 791 V HA 0.175 4.295 4.120 -0.000 0.000 0.246 791 V C 1.705 177.803 176.094 0.007 0.000 1.046 791 V CA 1.976 64.291 62.300 0.025 0.000 1.053 791 V CB 0.148 31.988 31.823 0.029 0.000 0.679 791 V HN 1.234 nan 8.190 nan 0.000 0.458 792 V N -2.912 117.011 119.914 0.016 0.000 3.102 792 V HA 0.754 4.874 4.120 -0.000 0.000 0.312 792 V C -0.126 175.975 176.094 0.013 0.000 1.135 792 V CA -0.300 62.004 62.300 0.007 0.000 1.022 792 V CB 1.515 33.342 31.823 0.007 0.000 1.056 792 V HN 0.284 nan 8.190 nan 0.000 0.436 793 T N 0.434 114.993 114.554 0.008 0.000 2.828 793 T HA 0.588 4.938 4.350 -0.000 0.000 0.290 793 T C -2.241 172.468 174.700 0.014 0.000 1.019 793 T CA -1.296 60.810 62.100 0.010 0.000 1.031 793 T CB 0.945 69.817 68.868 0.006 0.000 1.001 793 T HN 0.847 nan 8.240 nan 0.000 0.531 794 P HA 0.202 nan 4.420 nan 0.000 0.274 794 P C -0.086 177.224 177.300 0.016 0.000 1.256 794 P CA -0.681 62.429 63.100 0.017 0.000 0.795 794 P CB 0.377 32.086 31.700 0.015 0.000 1.038 795 M N 1.447 121.058 119.600 0.018 0.000 2.250 795 M HA 0.021 4.501 4.480 -0.000 0.000 0.337 795 M C 1.318 177.626 176.300 0.014 0.000 1.161 795 M CA 0.674 55.984 55.300 0.018 0.000 1.088 795 M CB -0.332 32.282 32.600 0.022 0.000 1.639 795 M HN 0.320 nan 8.290 nan 0.000 0.447 796 N N 1.452 120.159 118.700 0.012 0.000 2.418 796 N HA 0.233 4.973 4.740 -0.000 0.000 0.283 796 N C 0.499 176.015 175.510 0.010 0.000 1.267 796 N CA -0.551 52.505 53.050 0.010 0.000 0.975 796 N CB 0.028 38.519 38.487 0.007 0.000 1.167 796 N HN 0.543 nan 8.380 nan 0.000 0.581 797 T N 0.382 114.941 114.554 0.008 0.000 2.685 797 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 797 T C 1.592 176.297 174.700 0.009 0.000 1.034 797 T CA 1.872 63.977 62.100 0.008 0.000 1.149 797 T CB -0.556 68.316 68.868 0.006 0.000 0.860 797 T HN 0.623 nan 8.240 nan 0.000 0.449 798 N N 0.994 119.699 118.700 0.009 0.000 2.290 798 N HA 0.109 4.849 4.740 -0.000 0.000 0.179 798 N C 1.637 177.154 175.510 0.012 0.000 1.016 798 N CA 1.118 54.174 53.050 0.009 0.000 0.871 798 N CB 0.069 38.561 38.487 0.008 0.000 0.987 798 N HN 0.573 nan 8.380 nan 0.000 0.431 799 G N -0.260 108.549 108.800 0.015 0.000 2.276 799 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.177 799 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.177 799 G C -0.504 174.409 174.900 0.022 0.000 1.017 799 G CA -0.346 44.766 45.100 0.020 0.000 0.750 799 G HN 0.329 nan 8.290 nan 0.000 0.506 800 S N 0.268 115.978 115.700 0.017 0.000 2.565 800 S HA 0.755 5.225 4.470 -0.000 0.000 0.290 800 S C 0.363 174.971 174.600 0.013 0.000 1.150 800 S CA -0.567 57.642 58.200 0.016 0.000 1.058 800 S CB 1.378 64.585 63.200 0.012 0.000 1.032 800 S HN 0.434 nan 8.310 nan 0.000 0.510 801 R N 1.484 121.992 120.500 0.013 0.000 2.604 801 R HA 0.453 4.792 4.340 -0.000 0.000 0.287 801 R C -0.593 175.707 176.300 -0.000 0.000 0.970 801 R CA -0.697 55.408 56.100 0.009 0.000 0.946 801 R CB 1.243 31.551 30.300 0.013 0.000 1.127 801 R HN 0.601 nan 8.270 nan 0.000 0.473 802 E N 0.816 121.014 120.200 -0.003 0.000 2.214 802 E HA 0.278 4.628 4.350 -0.000 0.000 0.274 802 E C -0.864 175.726 176.600 -0.016 0.000 0.977 802 E CA -0.821 55.572 56.400 -0.012 0.000 0.827 802 E CB 2.051 31.745 29.700 -0.009 0.000 1.130 802 E HN 0.123 nan 8.360 nan 0.000 0.394 803 V N 4.149 124.046 119.914 -0.029 0.000 2.432 803 V HA 0.057 4.177 4.120 -0.000 0.000 0.275 803 V C 0.799 176.876 176.094 -0.028 0.000 1.043 803 V CA -0.183 62.095 62.300 -0.036 0.000 0.925 803 V CB 0.792 32.577 31.823 -0.062 0.000 0.985 803 V HN 0.715 nan 8.190 nan 0.000 0.466 804 I N 2.861 123.419 120.570 -0.020 0.000 2.927 804 I HA 0.188 4.358 4.170 -0.000 0.000 0.268 804 I C 1.599 177.707 176.117 -0.016 0.000 1.153 804 I CA 0.618 61.910 61.300 -0.014 0.000 1.459 804 I CB -0.674 37.323 38.000 -0.005 0.000 1.149 804 I HN 0.644 nan 8.210 nan 0.000 0.443 805 A N 4.014 126.823 122.820 -0.019 0.000 2.520 805 A HA 0.268 4.588 4.320 -0.000 0.000 0.235 805 A C -1.974 175.594 177.584 -0.027 0.000 1.065 805 A CA -0.517 51.508 52.037 -0.019 0.000 0.764 805 A CB -0.959 18.028 19.000 -0.022 0.000 1.002 805 A HN 0.102 nan 8.150 nan 0.000 0.502 806 P HA 0.275 nan 4.420 nan 0.000 0.274 806 P C 0.742 178.022 177.300 -0.033 0.000 1.246 806 P CA 0.359 63.444 63.100 -0.025 0.000 0.795 806 P CB 0.994 32.683 31.700 -0.018 0.000 1.006 807 A N 1.668 124.467 122.820 -0.036 0.000 1.877 807 A HA 0.337 4.657 4.320 -0.000 0.000 0.216 807 A C -0.369 177.197 177.584 -0.030 0.000 1.186 807 A CA 2.392 54.404 52.037 -0.041 0.000 0.620 807 A CB -1.919 17.057 19.000 -0.041 0.000 0.822 807 A HN 0.814 nan 8.150 nan 0.000 0.443 808 P HA 0.000 nan 4.420 nan 0.000 0.000 808 P CA 0.000 nan 63.100 nan 0.000 0.000 808 P CB 0.000 nan 31.700 nan 0.000 0.000