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 3grc_1_A DATA FIRST_RESID 546 DATA SEQUENCE PRPRILICED DPDIARLLNL XLEKGGFDSD XVHSAAQALE QVARRPYAAX DATA SEQUENCE TVDLNLPDQD GVSLIRALRR DSRTRDLAIV VVSANAREGE LEFNSQPLAV DATA SEQUENCE STWLEKPIDE NLLILSLHRA IDNXA 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 546 P HA 0.000 nan 4.420 nan 0.000 0.216 546 P C 0.000 177.305 177.300 0.008 0.000 1.155 546 P CA 0.000 63.101 63.100 0.002 0.000 0.800 546 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 547 R N -0.445 120.058 120.500 0.004 0.000 3.199 547 R HA 0.387 4.727 4.340 -0.001 0.000 0.158 547 R C -2.115 174.226 176.300 0.070 0.000 1.302 547 R CA 0.195 56.307 56.100 0.020 0.000 1.139 547 R CB -1.105 29.192 30.300 -0.005 0.000 1.304 547 R HN 0.145 nan 8.270 nan 0.000 0.483 548 P HA 0.105 nan 4.420 nan 0.000 0.264 548 P C -1.128 176.350 177.300 0.297 0.000 1.193 548 P CA 0.343 63.573 63.100 0.216 0.000 0.763 548 P CB 0.564 32.467 31.700 0.339 0.000 0.810 549 R N 3.677 124.299 120.500 0.205 0.000 2.346 549 R HA 0.442 4.782 4.340 -0.001 0.000 0.311 549 R C -0.627 175.848 176.300 0.291 0.000 0.983 549 R CA -0.626 55.608 56.100 0.223 0.000 0.880 549 R CB 0.556 30.926 30.300 0.117 0.000 1.100 549 R HN 0.359 nan 8.270 nan 0.000 0.453 550 I N 5.311 125.994 120.570 0.189 0.000 2.412 550 I HA 0.241 4.411 4.170 -0.001 0.000 0.296 550 I C -0.437 175.637 176.117 -0.072 0.000 0.987 550 I CA -1.068 60.239 61.300 0.012 0.000 1.180 550 I CB 1.353 39.235 38.000 -0.196 0.000 1.340 550 I HN 0.550 nan 8.210 nan 0.000 0.455 551 L N 7.676 128.690 121.223 -0.347 0.000 2.255 551 L HA 0.489 4.829 4.340 -0.001 0.000 0.289 551 L C -0.411 176.273 176.870 -0.310 0.000 1.046 551 L CA 0.116 54.621 54.840 -0.557 0.000 0.816 551 L CB 0.291 41.724 42.059 -1.042 0.000 1.197 551 L HN 0.349 nan 8.230 nan 0.000 0.427 552 I N 5.426 125.871 120.570 -0.209 0.000 2.312 552 I HA 0.177 4.346 4.170 -0.001 0.000 0.291 552 I C -0.263 175.774 176.117 -0.134 0.000 1.031 552 I CA -0.215 60.996 61.300 -0.149 0.000 1.293 552 I CB 0.874 38.817 38.000 -0.095 0.000 1.403 552 I HN 0.621 nan 8.210 nan 0.000 0.484 553 C N 6.962 126.183 119.300 -0.132 0.000 2.258 553 C HA 0.588 5.048 4.460 -0.001 0.000 0.321 553 C C -0.233 174.715 174.990 -0.071 0.000 1.168 553 C CA -0.088 58.865 59.018 -0.109 0.000 1.531 553 C CB -0.460 27.204 27.740 -0.127 0.000 2.095 553 C HN 0.820 nan 8.230 nan 0.000 0.449 554 E N 3.394 123.573 120.200 -0.035 0.000 2.290 554 E HA 0.285 4.635 4.350 -0.001 0.000 0.274 554 E C 0.034 176.651 176.600 0.028 0.000 0.889 554 E CA -0.206 56.186 56.400 -0.012 0.000 0.760 554 E CB 1.524 31.212 29.700 -0.019 0.000 1.206 554 E HN 0.621 nan 8.360 nan 0.000 0.419 555 D N 2.493 122.908 120.400 0.025 0.000 2.183 555 D HA -0.118 4.521 4.640 -0.001 0.000 0.203 555 D C -0.145 176.164 176.300 0.015 0.000 0.969 555 D CA 0.782 54.805 54.000 0.038 0.000 0.842 555 D CB 0.300 41.113 40.800 0.022 0.000 0.957 555 D HN 0.390 nan 8.370 nan 0.000 0.484 556 D N -0.776 119.627 120.400 0.005 0.000 2.316 556 D HA 0.075 4.715 4.640 -0.001 0.000 0.245 556 D C -1.730 174.568 176.300 -0.004 0.000 1.171 556 D CA -2.039 51.959 54.000 -0.004 0.000 0.856 556 D CB 1.700 42.498 40.800 -0.004 0.000 1.090 556 D HN -0.011 nan 8.370 nan 0.000 0.476 557 P HA -0.144 nan 4.420 nan 0.000 0.215 557 P C 0.801 178.098 177.300 -0.004 0.000 1.157 557 P CA 0.953 64.048 63.100 -0.009 0.000 0.874 557 P CB 0.412 32.099 31.700 -0.022 0.000 0.790 558 D N -0.906 119.490 120.400 -0.006 0.000 2.104 558 D HA -0.137 4.502 4.640 -0.001 0.000 0.194 558 D C 1.908 178.206 176.300 -0.002 0.000 0.994 558 D CA 1.097 55.094 54.000 -0.003 0.000 0.830 558 D CB -0.583 40.215 40.800 -0.004 0.000 0.959 558 D HN 0.075 nan 8.370 nan 0.000 0.452 559 I N 1.134 121.702 120.570 -0.004 0.000 2.315 559 I HA -0.146 4.024 4.170 -0.001 0.000 0.248 559 I C 2.479 178.591 176.117 -0.008 0.000 1.117 559 I CA 0.502 61.798 61.300 -0.006 0.000 1.404 559 I CB -1.379 36.617 38.000 -0.006 0.000 1.071 559 I HN -0.132 nan 8.210 nan 0.000 0.419 560 A N 1.028 123.845 122.820 -0.005 0.000 1.877 560 A HA -0.247 4.073 4.320 -0.001 0.000 0.216 560 A C 2.470 180.051 177.584 -0.004 0.000 1.186 560 A CA 1.961 53.994 52.037 -0.006 0.000 0.620 560 A CB -0.545 18.459 19.000 0.006 0.000 0.822 560 A HN 0.290 nan 8.150 nan 0.000 0.443 561 R N -0.411 120.090 120.500 0.001 0.000 2.092 561 R HA -0.055 4.285 4.340 -0.001 0.000 0.231 561 R C 1.876 178.177 176.300 0.003 0.000 1.119 561 R CA 1.567 57.669 56.100 0.004 0.000 0.970 561 R CB -0.954 29.349 30.300 0.005 0.000 0.864 561 R HN 0.437 nan 8.270 nan 0.000 0.440 562 L N 0.162 121.385 121.223 0.000 0.000 2.017 562 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 562 L C 1.939 178.808 176.870 -0.001 0.000 1.073 562 L CA 1.772 56.612 54.840 0.001 0.000 0.745 562 L CB -0.549 41.509 42.059 -0.001 0.000 0.894 562 L HN 0.291 nan 8.230 nan 0.000 0.432 563 L N -0.260 120.957 121.223 -0.010 0.000 2.017 563 L HA -0.264 4.076 4.340 -0.001 0.000 0.208 563 L C 2.549 179.413 176.870 -0.010 0.000 1.073 563 L CA 1.866 56.694 54.840 -0.021 0.000 0.745 563 L CB -0.911 41.124 42.059 -0.040 0.000 0.894 563 L HN 0.544 nan 8.230 nan 0.000 0.432 564 N N 0.484 119.182 118.700 -0.003 0.000 2.061 564 N HA -0.163 4.576 4.740 -0.001 0.000 0.193 564 N C 1.058 176.584 175.510 0.026 0.000 1.030 564 N CA 0.776 53.833 53.050 0.012 0.000 0.856 564 N CB 0.007 38.503 38.487 0.014 0.000 1.023 564 N HN 0.132 nan 8.380 nan 0.000 0.424 568 E N 1.574 121.843 120.200 0.114 0.000 2.077 568 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 568 E C 1.660 178.298 176.600 0.064 0.000 0.989 568 E CA 1.361 57.814 56.400 0.087 0.000 0.800 568 E CB 0.334 30.069 29.700 0.058 0.000 0.746 568 E HN 0.166 nan 8.360 nan 0.000 0.452 569 K N -0.186 120.249 120.400 0.057 0.000 2.152 569 K HA -0.095 4.225 4.320 -0.001 0.000 0.206 569 K C 1.936 178.561 176.600 0.041 0.000 1.048 569 K CA 1.213 57.525 56.287 0.041 0.000 0.933 569 K CB -0.540 31.982 32.500 0.037 0.000 0.721 569 K HN 0.258 nan 8.250 nan 0.000 0.447 570 G N -0.296 108.549 108.800 0.075 0.000 3.026 570 G HA2 0.179 4.138 3.960 -0.001 0.000 0.208 570 G HA3 0.179 4.138 3.960 -0.001 0.000 0.208 570 G C 0.813 175.663 174.900 -0.083 0.000 1.169 570 G CA 0.505 45.642 45.100 0.063 0.000 0.788 570 G HN 0.380 nan 8.290 nan 0.000 0.533 571 G N -1.213 107.539 108.800 -0.080 0.000 2.141 571 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.231 571 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.231 571 G C -0.015 174.722 174.900 -0.271 0.000 0.984 571 G CA -0.198 44.783 45.100 -0.199 0.000 0.660 571 G HN 0.290 nan 8.290 nan 0.000 0.525 572 F N 1.268 121.235 119.950 0.029 0.000 2.443 572 F HA 0.582 5.109 4.527 -0.001 0.000 0.335 572 F C 0.370 176.186 175.800 0.027 0.000 1.104 572 F CA -1.145 56.872 58.000 0.028 0.000 1.013 572 F CB 1.384 40.389 39.000 0.008 0.000 1.136 572 F HN -0.121 nan 8.300 nan 0.000 0.470 573 D N 0.839 121.386 120.400 0.244 0.000 2.312 573 D HA 0.569 5.209 4.640 -0.001 0.000 0.248 573 D C -0.521 175.877 176.300 0.163 0.000 1.086 573 D CA 0.135 54.226 54.000 0.152 0.000 0.948 573 D CB 1.773 42.639 40.800 0.110 0.000 1.162 573 D HN 0.557 nan 8.370 nan 0.000 0.446 574 S N 0.139 115.911 115.700 0.121 0.000 2.567 574 S HA 0.517 4.987 4.470 -0.001 0.000 0.270 574 S C -1.364 173.290 174.600 0.090 0.000 1.152 574 S CA -0.997 57.266 58.200 0.105 0.000 0.835 574 S CB 2.434 65.660 63.200 0.044 0.000 1.115 574 S HN 0.210 nan 8.310 nan 0.000 0.459 578 H N 0.135 119.181 119.070 -0.040 0.000 2.592 578 H HA 0.814 5.370 4.556 -0.001 0.000 0.279 578 H C 0.323 175.629 175.328 -0.037 0.000 1.089 578 H CA 0.217 56.243 56.048 -0.037 0.000 1.150 578 H CB 0.226 29.972 29.762 -0.027 0.000 1.575 578 H HN 1.367 nan 8.280 nan 0.000 0.547 579 S N -1.375 114.228 115.700 -0.162 0.000 2.588 579 S HA 0.636 5.106 4.470 -0.001 0.000 0.269 579 S C 1.022 175.558 174.600 -0.106 0.000 1.157 579 S CA -0.513 57.638 58.200 -0.081 0.000 0.824 579 S CB 1.266 64.433 63.200 -0.056 0.000 1.126 579 S HN 0.274 nan 8.310 nan 0.000 0.464 580 A N 1.421 124.198 122.820 -0.072 0.000 1.902 580 A HA 0.245 4.565 4.320 -0.001 0.000 0.217 580 A C 2.325 179.862 177.584 -0.079 0.000 1.181 580 A CA 2.171 54.163 52.037 -0.075 0.000 0.623 580 A CB -1.651 17.313 19.000 -0.060 0.000 0.818 580 A HN 1.614 nan 8.150 nan 0.000 0.443 581 A N -0.739 122.037 122.820 -0.072 0.000 1.858 581 A HA -0.236 4.084 4.320 -0.001 0.000 0.216 581 A C 2.142 179.674 177.584 -0.086 0.000 1.190 581 A CA 1.688 53.686 52.037 -0.066 0.000 0.617 581 A CB -0.661 18.307 19.000 -0.052 0.000 0.827 581 A HN 0.637 nan 8.150 nan 0.000 0.443 582 Q N -0.803 118.920 119.800 -0.129 0.000 2.124 582 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 582 Q C 2.438 178.363 176.000 -0.125 0.000 0.977 582 Q CA 1.355 57.067 55.803 -0.151 0.000 0.850 582 Q CB -0.379 28.199 28.738 -0.266 0.000 0.901 582 Q HN 0.701 nan 8.270 nan 0.000 0.429 583 A N 0.925 123.667 122.820 -0.131 0.000 1.902 583 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 583 A C 2.083 179.609 177.584 -0.096 0.000 1.181 583 A CA 1.024 52.982 52.037 -0.131 0.000 0.623 583 A CB -0.664 18.254 19.000 -0.136 0.000 0.818 583 A HN 0.274 nan 8.150 nan 0.000 0.443 584 L N -0.822 120.356 121.223 -0.075 0.000 2.046 584 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 584 L C 2.708 179.559 176.870 -0.032 0.000 1.077 584 L CA 1.903 56.713 54.840 -0.050 0.000 0.747 584 L CB -0.486 41.546 42.059 -0.045 0.000 0.896 584 L HN 0.606 nan 8.230 nan 0.000 0.432 585 E N -0.086 120.093 120.200 -0.035 0.000 2.017 585 E HA -0.302 4.047 4.350 -0.001 0.000 0.193 585 E C 2.204 178.805 176.600 0.003 0.000 0.997 585 E CA 1.406 57.795 56.400 -0.018 0.000 0.804 585 E CB 0.035 29.718 29.700 -0.027 0.000 0.757 585 E HN 0.266 nan 8.360 nan 0.000 0.448 586 Q N 0.519 120.316 119.800 -0.004 0.000 2.124 586 Q HA -0.106 4.234 4.340 -0.001 0.000 0.202 586 Q C 2.022 178.109 176.000 0.144 0.000 0.977 586 Q CA 1.193 57.024 55.803 0.048 0.000 0.850 586 Q CB -0.452 28.288 28.738 0.004 0.000 0.901 586 Q HN 0.260 nan 8.270 nan 0.000 0.429 587 V N -0.026 119.931 119.914 0.071 0.000 2.594 587 V HA -0.188 3.931 4.120 -0.001 0.000 0.253 587 V C 1.788 177.992 176.094 0.184 0.000 1.069 587 V CA 1.909 64.300 62.300 0.153 0.000 1.082 587 V CB -0.542 31.290 31.823 0.015 0.000 0.680 587 V HN 0.487 nan 8.190 nan 0.000 0.469 588 A N -0.451 122.425 122.820 0.094 0.000 2.030 588 A HA -0.000 4.319 4.320 -0.001 0.000 0.215 588 A C 2.178 179.788 177.584 0.044 0.000 1.164 588 A CA 0.725 52.796 52.037 0.056 0.000 0.697 588 A CB -0.373 18.644 19.000 0.028 0.000 0.827 588 A HN 0.550 nan 8.150 nan 0.000 0.457 589 R N -0.305 120.232 120.500 0.060 0.000 2.237 589 R HA -0.032 4.308 4.340 -0.001 0.000 0.219 589 R C 0.590 176.882 176.300 -0.014 0.000 1.080 589 R CA 1.237 57.354 56.100 0.029 0.000 0.995 589 R CB -0.182 30.144 30.300 0.043 0.000 0.875 589 R HN 0.755 nan 8.270 nan 0.000 0.462 590 R N -1.114 119.358 120.500 -0.047 0.000 2.741 590 R HA 0.339 4.678 4.340 -0.001 0.000 0.276 590 R C -3.328 172.784 176.300 -0.313 0.000 1.028 590 R CA -1.828 54.157 56.100 -0.193 0.000 0.865 590 R CB 0.611 30.747 30.300 -0.274 0.000 1.268 590 R HN -0.281 nan 8.270 nan 0.000 0.475 591 P HA 0.209 nan 4.420 nan 0.000 0.276 591 P C -1.564 175.476 177.300 -0.432 0.000 1.235 591 P CA -0.023 62.932 63.100 -0.243 0.000 0.772 591 P CB 0.168 31.784 31.700 -0.140 0.000 0.871 592 Y N 0.717 121.017 120.300 -0.001 0.000 2.425 592 Y HA 0.480 5.030 4.550 -0.001 0.000 0.344 592 Y C 1.168 177.069 175.900 0.001 0.000 0.969 592 Y CA -0.785 57.313 58.100 -0.003 0.000 1.052 592 Y CB 1.765 40.211 38.460 -0.023 0.000 1.215 592 Y HN 0.375 nan 8.280 nan 0.000 0.451 593 A N 2.258 125.183 122.820 0.175 0.000 2.016 593 A HA 0.511 4.831 4.320 -0.001 0.000 0.217 593 A C 0.865 178.491 177.584 0.069 0.000 1.162 593 A CA 1.493 53.602 52.037 0.119 0.000 0.662 593 A CB -0.140 18.956 19.000 0.161 0.000 0.812 593 A HN 0.892 nan 8.150 nan 0.000 0.450 597 V N 2.391 122.202 119.914 -0.172 0.000 2.487 597 V HA 0.606 4.726 4.120 -0.001 0.000 0.298 597 V C -0.498 175.525 176.094 -0.119 0.000 1.028 597 V CA -0.630 61.578 62.300 -0.153 0.000 0.860 597 V CB 1.728 33.442 31.823 -0.181 0.000 0.991 597 V HN 1.086 nan 8.190 nan 0.000 0.427 598 D N 3.211 123.562 120.400 -0.082 0.000 2.277 598 D HA 0.248 4.888 4.640 -0.001 0.000 0.249 598 D C 0.615 176.895 176.300 -0.033 0.000 1.134 598 D CA -0.284 53.689 54.000 -0.045 0.000 0.863 598 D CB 1.804 42.586 40.800 -0.030 0.000 1.143 598 D HN 0.260 nan 8.370 nan 0.000 0.458 599 L N 3.474 124.697 121.223 -0.000 0.000 2.156 599 L HA 0.034 4.374 4.340 -0.001 0.000 0.208 599 L C 0.798 177.680 176.870 0.021 0.000 1.095 599 L CA 0.999 55.855 54.840 0.026 0.000 0.770 599 L CB -0.450 41.671 42.059 0.104 0.000 0.914 599 L HN 0.471 nan 8.230 nan 0.000 0.439 600 N N 0.864 119.577 118.700 0.022 0.000 3.188 600 N HA 0.220 4.959 4.740 -0.001 0.000 0.279 600 N C -0.653 174.862 175.510 0.008 0.000 1.213 600 N CA 0.055 53.117 53.050 0.019 0.000 1.138 600 N CB 0.320 38.822 38.487 0.025 0.000 1.417 600 N HN 0.202 nan 8.380 nan 0.000 0.526 601 L N 1.466 122.689 121.223 -0.000 0.000 2.360 601 L HA 0.400 4.739 4.340 -0.001 0.000 0.271 601 L C -0.644 176.230 176.870 0.006 0.000 1.057 601 L CA -1.607 53.233 54.840 0.001 0.000 0.803 601 L CB 0.892 42.943 42.059 -0.013 0.000 1.207 601 L HN 0.070 nan 8.230 nan 0.000 0.445 602 P HA -0.161 nan 4.420 nan 0.000 0.208 602 P C 0.443 177.748 177.300 0.009 0.000 1.195 602 P CA 1.348 64.457 63.100 0.016 0.000 0.927 602 P CB -0.010 31.708 31.700 0.031 0.000 0.778 603 D N 0.694 121.100 120.400 0.010 0.000 2.120 603 D HA -0.164 4.476 4.640 -0.001 0.000 0.216 603 D C 0.884 177.177 176.300 -0.011 0.000 0.999 603 D CA 1.292 55.292 54.000 -0.001 0.000 0.903 603 D CB -1.391 39.408 40.800 -0.003 0.000 1.104 603 D HN 0.313 nan 8.370 nan 0.000 0.466 604 Q N 0.705 120.492 119.800 -0.022 0.000 2.245 604 Q HA 0.382 4.722 4.340 -0.001 0.000 0.256 604 Q C -0.866 175.110 176.000 -0.040 0.000 0.942 604 Q CA -0.874 54.909 55.803 -0.034 0.000 0.896 604 Q CB 1.545 30.257 28.738 -0.043 0.000 1.272 604 Q HN 0.388 nan 8.270 nan 0.000 0.442 605 D N 0.302 120.672 120.400 -0.049 0.000 2.371 605 D HA 0.101 4.740 4.640 -0.001 0.000 0.242 605 D C 1.127 177.383 176.300 -0.073 0.000 1.218 605 D CA -0.268 53.700 54.000 -0.052 0.000 0.945 605 D CB 0.424 41.190 40.800 -0.057 0.000 1.137 605 D HN 0.568 nan 8.370 nan 0.000 0.464 606 G N -0.422 108.340 108.800 -0.064 0.000 2.469 606 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 606 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 606 G C 1.424 176.258 174.900 -0.109 0.000 1.150 606 G CA 0.933 45.984 45.100 -0.081 0.000 0.763 606 G HN 0.380 nan 8.290 nan 0.000 0.561 607 V N 0.749 120.579 119.914 -0.140 0.000 2.515 607 V HA -0.158 3.961 4.120 -0.001 0.000 0.250 607 V C 3.000 178.994 176.094 -0.166 0.000 1.058 607 V CA 2.092 64.282 62.300 -0.184 0.000 1.064 607 V CB -0.196 31.368 31.823 -0.432 0.000 0.675 607 V HN 0.514 nan 8.190 nan 0.000 0.461 608 S N 0.072 115.678 115.700 -0.158 0.000 2.368 608 S HA -0.172 4.298 4.470 -0.001 0.000 0.224 608 S C 1.969 176.517 174.600 -0.086 0.000 1.029 608 S CA 1.775 59.907 58.200 -0.113 0.000 0.988 608 S CB -0.295 62.849 63.200 -0.095 0.000 0.838 608 S HN 0.433 nan 8.310 nan 0.000 0.462 609 L N 1.848 123.018 121.223 -0.088 0.000 2.017 609 L HA 0.082 4.421 4.340 -0.001 0.000 0.208 609 L C 2.080 178.901 176.870 -0.081 0.000 1.073 609 L CA 1.807 56.599 54.840 -0.081 0.000 0.745 609 L CB -0.862 41.144 42.059 -0.088 0.000 0.894 609 L HN 0.442 nan 8.230 nan 0.000 0.432 610 I N -0.733 119.781 120.570 -0.093 0.000 2.226 610 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 610 I C 2.666 178.748 176.117 -0.058 0.000 1.100 610 I CA 1.178 62.426 61.300 -0.088 0.000 1.374 610 I CB -0.362 37.573 38.000 -0.108 0.000 1.057 610 I HN 0.277 nan 8.210 nan 0.000 0.413 611 R N 0.748 121.216 120.500 -0.053 0.000 2.073 611 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 611 R C 2.491 178.773 176.300 -0.031 0.000 1.134 611 R CA 1.553 57.633 56.100 -0.033 0.000 0.952 611 R CB -0.498 29.780 30.300 -0.038 0.000 0.850 611 R HN 0.368 nan 8.270 nan 0.000 0.433 612 A N 1.185 123.981 122.820 -0.039 0.000 1.902 612 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 612 A C 2.176 179.742 177.584 -0.030 0.000 1.181 612 A CA 1.215 53.233 52.037 -0.033 0.000 0.623 612 A CB -0.515 18.462 19.000 -0.038 0.000 0.818 612 A HN 0.185 nan 8.150 nan 0.000 0.443 613 L N -1.145 120.055 121.223 -0.038 0.000 2.093 613 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 613 L C 2.633 179.489 176.870 -0.023 0.000 1.085 613 L CA 0.845 55.665 54.840 -0.034 0.000 0.755 613 L CB -0.379 41.651 42.059 -0.048 0.000 0.904 613 L HN 0.204 nan 8.230 nan 0.000 0.435 614 R N 0.272 120.759 120.500 -0.021 0.000 2.189 614 R HA -0.022 4.318 4.340 -0.001 0.000 0.218 614 R C 1.993 178.290 176.300 -0.005 0.000 1.074 614 R CA 0.815 56.908 56.100 -0.010 0.000 0.991 614 R CB -0.483 29.814 30.300 -0.005 0.000 0.883 614 R HN 0.375 nan 8.270 nan 0.000 0.457 615 R N 0.443 120.939 120.500 -0.008 0.000 2.313 615 R HA 0.048 4.388 4.340 -0.001 0.000 0.199 615 R C -0.002 176.295 176.300 -0.004 0.000 0.958 615 R CA 0.121 56.218 56.100 -0.004 0.000 1.047 615 R CB 0.207 30.503 30.300 -0.006 0.000 0.955 615 R HN 0.032 nan 8.270 nan 0.000 0.481 616 D N -0.020 120.377 120.400 -0.005 0.000 2.344 616 D HA 0.031 4.670 4.640 -0.001 0.000 0.239 616 D C 0.878 177.177 176.300 -0.001 0.000 1.064 616 D CA -0.135 53.863 54.000 -0.004 0.000 0.829 616 D CB 1.630 42.426 40.800 -0.005 0.000 1.129 616 D HN -0.005 nan 8.370 nan 0.000 0.506 617 S N 4.309 120.010 115.700 0.001 0.000 2.387 617 S HA -0.279 4.190 4.470 -0.001 0.000 0.230 617 S C 1.648 176.250 174.600 0.004 0.000 1.035 617 S CA 1.028 59.230 58.200 0.003 0.000 1.014 617 S CB -0.316 62.886 63.200 0.003 0.000 0.836 617 S HN 0.718 nan 8.310 nan 0.000 0.466 618 R N 1.386 121.888 120.500 0.005 0.000 2.307 618 R HA 0.046 4.385 4.340 -0.001 0.000 0.199 618 R C 1.205 177.512 176.300 0.011 0.000 1.000 618 R CA 1.336 57.441 56.100 0.008 0.000 1.023 618 R CB -0.843 29.462 30.300 0.008 0.000 0.908 618 R HN 0.646 nan 8.270 nan 0.000 0.473 619 T N -3.250 111.308 114.554 0.007 0.000 3.170 619 T HA 0.240 4.590 4.350 -0.001 0.000 0.288 619 T C 1.353 176.052 174.700 -0.002 0.000 0.992 619 T CA -0.639 61.464 62.100 0.005 0.000 0.909 619 T CB 0.365 69.232 68.868 -0.000 0.000 1.133 619 T HN 0.171 nan 8.240 nan 0.000 0.530 620 R N 1.467 121.967 120.500 0.000 0.000 2.148 620 R HA 0.012 4.351 4.340 -0.001 0.000 0.223 620 R C 0.448 176.749 176.300 0.001 0.000 1.088 620 R CA 1.352 57.452 56.100 -0.000 0.000 0.985 620 R CB 0.014 30.316 30.300 0.003 0.000 0.880 620 R HN 0.269 nan 8.270 nan 0.000 0.451 621 D N 0.559 120.961 120.400 0.005 0.000 2.424 621 D HA 0.016 4.655 4.640 -0.001 0.000 0.220 621 D C -0.442 175.862 176.300 0.007 0.000 1.150 621 D CA -0.189 53.815 54.000 0.007 0.000 0.831 621 D CB 0.418 41.224 40.800 0.011 0.000 0.981 621 D HN 0.097 nan 8.370 nan 0.000 0.500 622 L N 1.720 122.944 121.223 0.002 0.000 2.361 622 L HA 0.335 4.675 4.340 -0.001 0.000 0.278 622 L C 0.088 176.946 176.870 -0.019 0.000 1.113 622 L CA -0.570 54.271 54.840 0.001 0.000 0.849 622 L CB 0.593 42.651 42.059 -0.001 0.000 1.155 622 L HN -0.086 nan 8.230 nan 0.000 0.452 623 A N 6.915 129.726 122.820 -0.016 0.000 2.511 623 A HA 0.466 4.786 4.320 -0.001 0.000 0.242 623 A C -0.160 177.378 177.584 -0.078 0.000 1.069 623 A CA 0.075 52.090 52.037 -0.036 0.000 0.763 623 A CB -0.304 18.684 19.000 -0.020 0.000 1.001 623 A HN 0.747 nan 8.150 nan 0.000 0.498 624 I N 2.538 123.045 120.570 -0.105 0.000 2.533 624 I HA 0.375 4.545 4.170 -0.001 0.000 0.290 624 I C -0.962 175.034 176.117 -0.202 0.000 1.056 624 I CA -0.754 60.451 61.300 -0.158 0.000 1.057 624 I CB 2.249 40.145 38.000 -0.172 0.000 1.240 624 I HN 0.294 nan 8.210 nan 0.000 0.423 625 V N 6.604 126.386 119.914 -0.221 0.000 2.444 625 V HA 0.338 4.457 4.120 -0.001 0.000 0.294 625 V C -0.050 175.878 176.094 -0.276 0.000 1.022 625 V CA -0.724 61.433 62.300 -0.238 0.000 0.850 625 V CB 2.252 33.971 31.823 -0.174 0.000 0.992 625 V HN 0.387 nan 8.190 nan 0.000 0.426 626 V N 5.888 125.571 119.914 -0.385 0.000 2.498 626 V HA 0.385 4.504 4.120 -0.001 0.000 0.279 626 V C -0.096 175.907 176.094 -0.150 0.000 1.048 626 V CA -0.166 61.931 62.300 -0.338 0.000 0.967 626 V CB 1.722 33.199 31.823 -0.577 0.000 0.988 626 V HN 0.620 nan 8.190 nan 0.000 0.473 627 V N 4.598 124.455 119.914 -0.096 0.000 2.398 627 V HA 0.637 4.757 4.120 -0.001 0.000 0.282 627 V C -0.222 175.864 176.094 -0.014 0.000 1.014 627 V CA -0.043 62.232 62.300 -0.041 0.000 0.838 627 V CB 1.354 33.143 31.823 -0.057 0.000 1.018 627 V HN 0.888 nan 8.190 nan 0.000 0.432 628 S N 2.620 118.337 115.700 0.028 0.000 2.565 628 S HA 0.731 5.201 4.470 -0.001 0.000 0.269 628 S C 0.960 175.596 174.600 0.059 0.000 1.153 628 S CA 0.355 58.581 58.200 0.042 0.000 0.835 628 S CB 2.098 65.335 63.200 0.062 0.000 1.122 628 S HN 0.909 nan 8.310 nan 0.000 0.462 629 A N 2.506 125.354 122.820 0.048 0.000 1.902 629 A HA 0.009 4.329 4.320 -0.001 0.000 0.217 629 A C 0.803 178.421 177.584 0.057 0.000 1.181 629 A CA 1.764 53.828 52.037 0.044 0.000 0.623 629 A CB -0.773 18.247 19.000 0.033 0.000 0.818 629 A HN 0.805 nan 8.150 nan 0.000 0.443 630 N N -0.388 118.357 118.700 0.074 0.000 2.546 630 N HA 0.501 5.240 4.740 -0.001 0.000 0.286 630 N C 0.784 176.370 175.510 0.126 0.000 1.259 630 N CA 0.491 53.589 53.050 0.081 0.000 0.939 630 N CB 0.728 39.261 38.487 0.078 0.000 1.243 630 N HN 0.383 nan 8.380 nan 0.000 0.511 631 A N 0.747 123.655 122.820 0.147 0.000 1.877 631 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 631 A C 2.216 179.915 177.584 0.191 0.000 1.186 631 A CA 1.163 53.354 52.037 0.257 0.000 0.620 631 A CB -0.300 18.844 19.000 0.241 0.000 0.822 631 A HN 0.384 nan 8.150 nan 0.000 0.443 632 R N 0.264 120.810 120.500 0.077 0.000 2.070 632 R HA -0.182 4.158 4.340 -0.001 0.000 0.233 632 R C 2.192 178.432 176.300 -0.100 0.000 1.137 632 R CA 1.878 57.964 56.100 -0.024 0.000 0.945 632 R CB -0.335 29.957 30.300 -0.013 0.000 0.845 632 R HN 0.713 nan 8.270 nan 0.000 0.430 633 E N -0.663 119.506 120.200 -0.052 0.000 2.204 633 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 633 E C 1.818 178.352 176.600 -0.110 0.000 0.989 633 E CA 1.336 57.685 56.400 -0.084 0.000 0.824 633 E CB -0.386 29.290 29.700 -0.039 0.000 0.756 633 E HN 0.546 nan 8.360 nan 0.000 0.477 634 G N 1.649 110.441 108.800 -0.014 0.000 2.403 634 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.216 634 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.216 634 G C 1.498 176.234 174.900 -0.274 0.000 1.154 634 G CA 0.667 45.835 45.100 0.113 0.000 0.784 634 G HN 0.430 nan 8.290 nan 0.000 0.538 635 E N -0.188 119.539 120.200 -0.787 0.000 2.047 635 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 635 E C 2.363 178.513 176.600 -0.750 0.000 0.987 635 E CA 0.750 56.214 56.400 -1.560 0.000 0.799 635 E CB -0.214 28.564 29.700 -1.537 0.000 0.752 635 E HN 0.269 nan 8.360 nan 0.000 0.449 636 L N 1.445 122.384 121.223 -0.474 0.000 2.127 636 L HA -0.160 4.180 4.340 -0.001 0.000 0.211 636 L C 2.100 178.767 176.870 -0.338 0.000 1.089 636 L CA 1.994 56.638 54.840 -0.327 0.000 0.757 636 L CB -0.264 41.654 42.059 -0.235 0.000 0.899 636 L HN 0.209 nan 8.230 nan 0.000 0.434 637 E N -1.984 117.950 120.200 -0.444 0.000 2.140 637 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 637 E C 1.378 177.514 176.600 -0.773 0.000 0.973 637 E CA 0.755 56.752 56.400 -0.672 0.000 0.829 637 E CB 0.058 29.176 29.700 -0.970 0.000 0.781 637 E HN 0.544 nan 8.360 nan 0.000 0.466 638 F N -0.103 119.780 119.950 -0.112 0.000 2.746 638 F HA 0.250 4.777 4.527 -0.000 0.000 0.313 638 F C 0.622 176.436 175.800 0.024 0.000 1.095 638 F CA -0.681 57.313 58.000 -0.010 0.000 1.224 638 F CB -0.183 38.876 39.000 0.098 0.000 1.060 638 F HN -0.173 nan 8.300 nan 0.000 0.584 639 N N 1.884 120.601 118.700 0.027 0.000 2.356 639 N HA 0.208 4.948 4.740 -0.001 0.000 0.252 639 N C -0.223 175.355 175.510 0.114 0.000 1.241 639 N CA 0.616 53.734 53.050 0.113 0.000 0.861 639 N CB 0.414 38.803 38.487 -0.163 0.000 1.075 639 N HN 0.258 nan 8.380 nan 0.000 0.461 640 S N 1.624 117.426 115.700 0.170 0.000 2.565 640 S HA 0.192 4.662 4.470 -0.001 0.000 0.274 640 S C 0.348 175.016 174.600 0.112 0.000 1.144 640 S CA -0.842 57.424 58.200 0.110 0.000 0.849 640 S CB 1.139 64.398 63.200 0.099 0.000 1.103 640 S HN 0.390 nan 8.310 nan 0.000 0.455 641 Q N 0.502 120.349 119.800 0.078 0.000 2.112 641 Q HA -0.032 4.307 4.340 -0.001 0.000 0.206 641 Q C -0.877 175.161 176.000 0.063 0.000 0.987 641 Q CA 2.316 58.160 55.803 0.068 0.000 0.858 641 Q CB -2.094 26.672 28.738 0.048 0.000 0.905 641 Q HN 0.658 nan 8.270 nan 0.000 0.420 642 P HA -0.127 nan 4.420 nan 0.000 0.218 642 P C 1.468 178.799 177.300 0.051 0.000 1.148 642 P CA 0.722 63.851 63.100 0.048 0.000 0.822 642 P CB -0.060 31.667 31.700 0.046 0.000 0.784 643 L N -0.684 120.586 121.223 0.078 0.000 2.141 643 L HA 0.080 4.419 4.340 -0.001 0.000 0.209 643 L C 1.096 177.999 176.870 0.055 0.000 1.094 643 L CA 1.377 56.267 54.840 0.082 0.000 0.763 643 L CB -1.400 40.757 42.059 0.163 0.000 0.908 643 L HN 0.037 nan 8.230 nan 0.000 0.437 644 A N -0.981 121.881 122.820 0.070 0.000 2.745 644 A HA -0.201 4.119 4.320 -0.001 0.000 0.296 644 A C 0.566 178.155 177.584 0.009 0.000 1.500 644 A CA 0.711 52.774 52.037 0.045 0.000 0.766 644 A CB -2.492 16.521 19.000 0.021 0.000 1.030 644 A HN 0.458 nan 8.150 nan 0.000 0.489 645 V N 0.516 120.442 119.914 0.021 0.000 2.385 645 V HA 0.490 4.609 4.120 -0.001 0.000 0.269 645 V C 1.347 177.414 176.094 -0.045 0.000 1.043 645 V CA 0.711 62.932 62.300 -0.132 0.000 0.906 645 V CB 1.030 32.596 31.823 -0.429 0.000 0.995 645 V HN 0.812 nan 8.190 nan 0.000 0.467 646 S N 4.620 120.277 115.700 -0.073 0.000 2.359 646 S HA -0.044 4.425 4.470 -0.001 0.000 0.224 646 S C 0.704 175.323 174.600 0.032 0.000 1.035 646 S CA 1.740 59.935 58.200 -0.008 0.000 1.018 646 S CB -0.112 63.073 63.200 -0.025 0.000 0.876 646 S HN 0.946 nan 8.310 nan 0.000 0.448 647 T N -0.018 114.509 114.554 -0.046 0.000 2.923 647 T HA 0.403 4.753 4.350 -0.001 0.000 0.311 647 T C -1.896 172.770 174.700 -0.057 0.000 1.183 647 T CA -0.631 61.501 62.100 0.054 0.000 1.020 647 T CB 1.092 69.981 68.868 0.037 0.000 1.165 647 T HN 0.253 nan 8.240 nan 0.000 0.482 648 W N 2.689 123.990 121.300 0.002 0.000 2.296 648 W HA 0.656 5.315 4.660 -0.000 0.000 0.316 648 W C -0.661 175.858 176.519 0.001 0.000 1.022 648 W CA -0.864 56.483 57.345 0.004 0.000 1.324 648 W CB 0.521 29.989 29.460 0.014 0.000 1.227 648 W HN 0.322 nan 8.180 nan 0.000 0.409 649 L N 3.328 124.632 121.223 0.135 0.000 2.309 649 L HA 0.465 4.804 4.340 -0.001 0.000 0.282 649 L C 0.598 177.517 176.870 0.082 0.000 1.036 649 L CA -0.976 53.915 54.840 0.085 0.000 0.806 649 L CB 1.391 43.465 42.059 0.025 0.000 1.220 649 L HN 0.353 nan 8.230 nan 0.000 0.429 650 E N 2.037 122.279 120.200 0.071 0.000 2.292 650 E HA 0.409 4.759 4.350 -0.001 0.000 0.258 650 E C -0.914 175.707 176.600 0.036 0.000 1.115 650 E CA -0.826 55.609 56.400 0.058 0.000 0.929 650 E CB 1.468 31.199 29.700 0.052 0.000 1.161 650 E HN 0.400 nan 8.360 nan 0.000 0.453 651 K N 1.822 122.241 120.400 0.031 0.000 2.259 651 K HA 0.346 4.665 4.320 -0.001 0.000 0.252 651 K C -2.310 174.302 176.600 0.019 0.000 0.936 651 K CA -1.821 54.478 56.287 0.020 0.000 0.810 651 K CB 1.262 33.772 32.500 0.017 0.000 1.143 651 K HN 0.391 nan 8.250 nan 0.000 0.427 652 P HA 0.057 nan 4.420 nan 0.000 0.265 652 P C -0.462 176.845 177.300 0.012 0.000 1.193 652 P CA 0.051 63.158 63.100 0.012 0.000 0.765 652 P CB 0.458 32.164 31.700 0.010 0.000 0.823 653 I N 2.301 122.876 120.570 0.009 0.000 2.533 653 I HA -0.002 4.167 4.170 -0.001 0.000 0.284 653 I C 1.070 177.192 176.117 0.008 0.000 1.109 653 I CA 0.125 61.429 61.300 0.006 0.000 1.412 653 I CB 0.059 38.059 38.000 -0.002 0.000 1.396 653 I HN 0.333 nan 8.210 nan 0.000 0.543 654 D N 6.810 127.216 120.400 0.010 0.000 2.393 654 D HA 0.001 4.640 4.640 -0.001 0.000 0.232 654 D C 0.979 177.285 176.300 0.010 0.000 1.192 654 D CA 0.089 54.097 54.000 0.013 0.000 0.882 654 D CB 0.826 41.636 40.800 0.017 0.000 1.038 654 D HN 0.611 nan 8.370 nan 0.000 0.499 655 E N 3.320 123.526 120.200 0.010 0.000 2.070 655 E HA -0.238 4.111 4.350 -0.001 0.000 0.197 655 E C 1.211 177.820 176.600 0.015 0.000 1.004 655 E CA 1.104 57.510 56.400 0.011 0.000 0.805 655 E CB 0.276 29.985 29.700 0.015 0.000 0.744 655 E HN 0.478 nan 8.360 nan 0.000 0.451 656 N N 0.511 119.223 118.700 0.021 0.000 2.084 656 N HA -0.177 4.562 4.740 -0.001 0.000 0.190 656 N C 1.946 177.472 175.510 0.027 0.000 1.030 656 N CA 0.854 53.921 53.050 0.028 0.000 0.849 656 N CB -0.351 38.154 38.487 0.029 0.000 1.012 656 N HN 0.181 nan 8.380 nan 0.000 0.423 657 L N 1.333 122.569 121.223 0.022 0.000 2.141 657 L HA -0.025 4.315 4.340 -0.001 0.000 0.209 657 L C 2.105 178.979 176.870 0.007 0.000 1.094 657 L CA 0.989 55.841 54.840 0.022 0.000 0.763 657 L CB -0.750 41.323 42.059 0.023 0.000 0.908 657 L HN 0.071 nan 8.230 nan 0.000 0.437 658 L N -0.668 120.552 121.223 -0.006 0.000 1.994 658 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 658 L C 2.316 179.152 176.870 -0.056 0.000 1.071 658 L CA 1.839 56.658 54.840 -0.035 0.000 0.745 658 L CB -0.632 41.404 42.059 -0.038 0.000 0.892 658 L HN 0.197 nan 8.230 nan 0.000 0.431 659 I N -0.680 119.872 120.570 -0.030 0.000 2.252 659 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 659 I C 2.528 178.595 176.117 -0.083 0.000 1.102 659 I CA 1.207 62.478 61.300 -0.049 0.000 1.385 659 I CB -1.522 36.485 38.000 0.012 0.000 1.064 659 I HN 0.358 nan 8.210 nan 0.000 0.414 660 L N 0.933 122.168 121.223 0.019 0.000 1.989 660 L HA -0.187 4.153 4.340 -0.001 0.000 0.211 660 L C 2.654 179.568 176.870 0.073 0.000 1.071 660 L CA 1.914 56.807 54.840 0.089 0.000 0.749 660 L CB -0.828 41.279 42.059 0.079 0.000 0.890 660 L HN 0.080 nan 8.230 nan 0.000 0.431 661 S N -0.410 115.305 115.700 0.024 0.000 2.370 661 S HA -0.182 4.288 4.470 -0.001 0.000 0.226 661 S C 1.952 176.548 174.600 -0.007 0.000 1.033 661 S CA 1.791 59.998 58.200 0.012 0.000 1.011 661 S CB -0.529 62.664 63.200 -0.010 0.000 0.852 661 S HN 0.461 nan 8.310 nan 0.000 0.457 662 L N 0.308 121.489 121.223 -0.070 0.000 2.046 662 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 662 L C 2.356 179.264 176.870 0.062 0.000 1.077 662 L CA 1.482 56.252 54.840 -0.117 0.000 0.747 662 L CB -0.635 41.197 42.059 -0.378 0.000 0.896 662 L HN 0.429 nan 8.230 nan 0.000 0.432 663 H N -1.145 118.024 119.070 0.164 0.000 2.319 663 H HA -0.175 4.380 4.556 -0.001 0.000 0.299 663 H C 2.495 177.879 175.328 0.093 0.000 1.092 663 H CA 1.021 57.174 56.048 0.175 0.000 1.302 663 H CB 0.183 30.033 29.762 0.147 0.000 1.373 663 H HN 0.069 nan 8.280 nan 0.000 0.497 664 R N 0.699 121.317 120.500 0.197 0.000 2.080 664 R HA -0.111 4.228 4.340 -0.001 0.000 0.236 664 R C 2.532 178.881 176.300 0.082 0.000 1.137 664 R CA 1.372 57.540 56.100 0.113 0.000 0.943 664 R CB -0.828 29.522 30.300 0.083 0.000 0.846 664 R HN 0.344 nan 8.270 nan 0.000 0.431 665 A N 0.420 123.276 122.820 0.059 0.000 1.883 665 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 665 A C 2.264 179.872 177.584 0.041 0.000 1.186 665 A CA 1.784 53.839 52.037 0.029 0.000 0.624 665 A CB -0.727 18.266 19.000 -0.013 0.000 0.822 665 A HN 0.297 nan 8.150 nan 0.000 0.444 666 I N -0.171 120.441 120.570 0.070 0.000 2.179 666 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 666 I C 1.798 177.961 176.117 0.077 0.000 1.088 666 I CA 1.589 62.940 61.300 0.084 0.000 1.357 666 I CB -0.524 37.567 38.000 0.150 0.000 1.051 666 I HN 0.273 nan 8.210 nan 0.000 0.409 667 D N 0.584 121.035 120.400 0.085 0.000 2.178 667 D HA -0.106 4.533 4.640 -0.001 0.000 0.202 667 D C 1.037 177.364 176.300 0.044 0.000 0.974 667 D CA 0.724 54.760 54.000 0.060 0.000 0.841 667 D CB -0.533 40.301 40.800 0.056 0.000 0.953 667 D HN 0.351 nan 8.370 nan 0.000 0.478 670 A N 0.000 122.838 122.820 0.029 0.000 2.254 670 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 670 A CA 0.000 52.053 52.037 0.027 0.000 0.836 670 A CB 0.000 19.019 19.000 0.032 0.000 0.831 670 A HN 0.000 nan 8.150 nan 0.000 0.486