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_B DATA FIRST_RESID 546 DATA SEQUENCE PRPRILICED DPDIARLLNL XLEKGGFDSD XVHSAAQALE QVARRPYAAX DATA SEQUENCE TVDLNLPDQD GVSLIRALRR DSRTRDLAIV VVSANAREGE LEFNSQPLAV DATA SEQUENCE STWLEKPIDE NLLILSLHRA IDN 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 0.000 177.293 177.300 -0.012 0.000 1.155 546 P CA 0.000 63.072 63.100 -0.046 0.000 0.800 546 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 547 R N 0.577 121.073 120.500 -0.006 0.000 2.107 547 R HA 0.239 4.579 4.340 -0.000 0.000 0.195 547 R C -1.546 174.791 176.300 0.062 0.000 1.214 547 R CA 0.140 56.251 56.100 0.019 0.000 1.129 547 R CB -0.538 29.767 30.300 0.008 0.000 1.045 547 R HN 0.074 nan 8.270 nan 0.000 0.489 548 P HA -0.036 nan 4.420 nan 0.000 0.260 548 P C -1.203 176.241 177.300 0.239 0.000 1.185 548 P CA 0.643 63.856 63.100 0.189 0.000 0.763 548 P CB 0.564 32.446 31.700 0.303 0.000 0.776 549 R N 3.448 124.041 120.500 0.155 0.000 2.368 549 R HA 0.481 4.820 4.340 -0.000 0.000 0.302 549 R C -0.103 176.352 176.300 0.257 0.000 1.002 549 R CA -0.853 55.356 56.100 0.181 0.000 0.929 549 R CB 0.737 31.082 30.300 0.076 0.000 1.073 549 R HN 0.425 nan 8.270 nan 0.000 0.464 550 I N 4.497 125.177 120.570 0.182 0.000 2.493 550 I HA 0.250 4.419 4.170 -0.000 0.000 0.298 550 I C -0.427 175.638 176.117 -0.086 0.000 0.998 550 I CA -1.095 60.213 61.300 0.012 0.000 1.137 550 I CB 1.496 39.390 38.000 -0.177 0.000 1.310 550 I HN 0.441 nan 8.210 nan 0.000 0.445 551 L N 7.186 128.167 121.223 -0.403 0.000 2.257 551 L HA 0.490 4.830 4.340 -0.000 0.000 0.290 551 L C -0.447 176.211 176.870 -0.355 0.000 1.044 551 L CA 0.065 54.528 54.840 -0.629 0.000 0.810 551 L CB 0.381 41.807 42.059 -1.055 0.000 1.193 551 L HN 0.345 nan 8.230 nan 0.000 0.425 552 I N 5.516 125.926 120.570 -0.266 0.000 2.297 552 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 552 I C -0.384 175.591 176.117 -0.237 0.000 1.033 552 I CA -0.243 60.927 61.300 -0.216 0.000 1.253 552 I CB 0.950 38.852 38.000 -0.163 0.000 1.396 552 I HN 0.608 nan 8.210 nan 0.000 0.476 553 C N 7.013 126.189 119.300 -0.208 0.000 2.225 553 C HA 0.584 5.044 4.460 -0.000 0.000 0.323 553 C C -0.194 174.713 174.990 -0.139 0.000 1.164 553 C CA -0.090 58.816 59.018 -0.187 0.000 1.565 553 C CB -0.562 27.086 27.740 -0.154 0.000 2.124 553 C HN 0.806 nan 8.230 nan 0.000 0.461 554 E N 3.455 123.567 120.200 -0.147 0.000 2.308 554 E HA 0.306 4.656 4.350 -0.000 0.000 0.275 554 E C 0.023 176.640 176.600 0.029 0.000 0.890 554 E CA -0.268 56.097 56.400 -0.059 0.000 0.754 554 E CB 1.550 31.219 29.700 -0.052 0.000 1.207 554 E HN 0.586 nan 8.360 nan 0.000 0.426 555 D N 2.353 122.787 120.400 0.058 0.000 2.091 555 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 555 D C -0.084 176.287 176.300 0.119 0.000 0.980 555 D CA 0.824 54.883 54.000 0.097 0.000 0.831 555 D CB 0.162 40.993 40.800 0.052 0.000 0.987 555 D HN 0.440 nan 8.370 nan 0.000 0.460 556 D N -0.576 119.872 120.400 0.080 0.000 2.358 556 D HA 0.029 4.669 4.640 -0.000 0.000 0.258 556 D C -1.722 174.631 176.300 0.088 0.000 1.223 556 D CA -1.712 52.324 54.000 0.060 0.000 0.886 556 D CB 1.559 42.381 40.800 0.037 0.000 1.120 556 D HN 0.024 nan 8.370 nan 0.000 0.482 557 P HA -0.129 nan 4.420 nan 0.000 0.216 557 P C 0.780 178.116 177.300 0.060 0.000 1.153 557 P CA 0.861 63.996 63.100 0.059 0.000 0.858 557 P CB 0.374 32.052 31.700 -0.037 0.000 0.789 558 D N -0.923 119.497 120.400 0.033 0.000 2.104 558 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 558 D C 1.842 178.160 176.300 0.030 0.000 0.994 558 D CA 1.088 55.104 54.000 0.026 0.000 0.830 558 D CB -0.526 40.284 40.800 0.017 0.000 0.959 558 D HN 0.092 nan 8.370 nan 0.000 0.452 559 I N 0.849 121.438 120.570 0.032 0.000 2.439 559 I HA -0.080 4.090 4.170 -0.000 0.000 0.251 559 I C 2.415 178.543 176.117 0.019 0.000 1.139 559 I CA 0.379 61.692 61.300 0.022 0.000 1.438 559 I CB -1.349 36.661 38.000 0.018 0.000 1.085 559 I HN -0.138 nan 8.210 nan 0.000 0.427 560 A N 1.222 124.067 122.820 0.042 0.000 1.858 560 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 560 A C 2.471 180.068 177.584 0.022 0.000 1.190 560 A CA 2.003 54.054 52.037 0.023 0.000 0.617 560 A CB -0.587 18.467 19.000 0.091 0.000 0.827 560 A HN 0.283 nan 8.150 nan 0.000 0.443 561 R N -0.415 120.114 120.500 0.048 0.000 2.120 561 R HA -0.078 4.261 4.340 -0.000 0.000 0.234 561 R C 1.846 178.159 176.300 0.022 0.000 1.123 561 R CA 1.554 57.676 56.100 0.037 0.000 0.975 561 R CB -0.902 29.423 30.300 0.041 0.000 0.866 561 R HN 0.459 nan 8.270 nan 0.000 0.446 562 L N 0.105 121.339 121.223 0.018 0.000 1.994 562 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 562 L C 1.914 178.787 176.870 0.005 0.000 1.071 562 L CA 1.782 56.629 54.840 0.012 0.000 0.745 562 L CB -0.639 41.426 42.059 0.010 0.000 0.892 562 L HN 0.289 nan 8.230 nan 0.000 0.431 563 L N -0.134 121.085 121.223 -0.006 0.000 2.042 563 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 563 L C 2.439 179.302 176.870 -0.012 0.000 1.076 563 L CA 1.715 56.542 54.840 -0.021 0.000 0.749 563 L CB -0.835 41.196 42.059 -0.046 0.000 0.893 563 L HN 0.470 nan 8.230 nan 0.000 0.432 564 N N -0.003 118.694 118.700 -0.005 0.000 2.069 564 N HA -0.132 4.607 4.740 -0.000 0.000 0.191 564 N C 0.776 176.300 175.510 0.025 0.000 1.031 564 N CA 1.034 54.090 53.050 0.009 0.000 0.852 564 N CB -0.129 38.367 38.487 0.014 0.000 1.018 564 N HN 0.104 nan 8.380 nan 0.000 0.423 568 E N 1.853 122.111 120.200 0.096 0.000 2.049 568 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 568 E C 1.713 178.342 176.600 0.049 0.000 1.007 568 E CA 1.712 58.154 56.400 0.070 0.000 0.809 568 E CB 0.264 29.991 29.700 0.046 0.000 0.749 568 E HN 0.185 nan 8.360 nan 0.000 0.450 569 K N -0.293 120.135 120.400 0.046 0.000 2.103 569 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 569 K C 2.052 178.671 176.600 0.032 0.000 1.048 569 K CA 1.247 57.554 56.287 0.033 0.000 0.930 569 K CB -0.656 31.864 32.500 0.034 0.000 0.716 569 K HN 0.308 nan 8.250 nan 0.000 0.444 570 G N -0.210 108.630 108.800 0.067 0.000 2.776 570 G HA2 0.068 4.028 3.960 -0.000 0.000 0.209 570 G HA3 0.068 4.028 3.960 -0.000 0.000 0.209 570 G C 0.889 175.733 174.900 -0.093 0.000 1.145 570 G CA 0.708 45.850 45.100 0.069 0.000 0.791 570 G HN 0.419 nan 8.290 nan 0.000 0.530 571 G N -1.484 107.260 108.800 -0.095 0.000 2.141 571 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.231 571 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.231 571 G C 0.023 174.739 174.900 -0.306 0.000 0.984 571 G CA -0.128 44.847 45.100 -0.207 0.000 0.660 571 G HN 0.291 nan 8.290 nan 0.000 0.525 572 F N 1.342 121.293 119.950 0.001 0.000 2.450 572 F HA 0.579 5.106 4.527 -0.000 0.000 0.332 572 F C 0.489 176.291 175.800 0.004 0.000 1.093 572 F CA -1.055 56.942 58.000 -0.005 0.000 1.003 572 F CB 1.248 40.228 39.000 -0.035 0.000 1.151 572 F HN -0.096 nan 8.300 nan 0.000 0.474 573 D N 0.604 121.134 120.400 0.217 0.000 2.340 573 D HA 0.591 5.231 4.640 -0.000 0.000 0.251 573 D C -0.563 175.823 176.300 0.144 0.000 1.080 573 D CA 0.063 54.143 54.000 0.134 0.000 0.971 573 D CB 1.802 42.657 40.800 0.092 0.000 1.137 573 D HN 0.553 nan 8.370 nan 0.000 0.475 574 S N -0.180 115.585 115.700 0.109 0.000 2.595 574 S HA 0.476 4.946 4.470 -0.000 0.000 0.270 574 S C -1.562 173.090 174.600 0.087 0.000 1.145 574 S CA -1.000 57.261 58.200 0.101 0.000 0.825 574 S CB 2.383 65.607 63.200 0.039 0.000 1.107 574 S HN 0.267 nan 8.310 nan 0.000 0.461 578 H N 1.131 120.185 119.070 -0.026 0.000 2.510 578 H HA 0.775 5.331 4.556 -0.000 0.000 0.266 578 H C 0.394 175.711 175.328 -0.017 0.000 1.146 578 H CA 0.449 56.484 56.048 -0.021 0.000 0.993 578 H CB 0.715 30.469 29.762 -0.014 0.000 1.727 578 H HN 1.136 nan 8.280 nan 0.000 0.590 579 S N -1.306 114.415 115.700 0.034 0.000 2.567 579 S HA 0.594 5.064 4.470 -0.000 0.000 0.270 579 S C 0.931 175.529 174.600 -0.005 0.000 1.152 579 S CA -0.434 57.780 58.200 0.025 0.000 0.835 579 S CB 1.309 64.531 63.200 0.037 0.000 1.115 579 S HN 0.099 nan 8.310 nan 0.000 0.459 580 A N 1.805 124.624 122.820 -0.001 0.000 1.883 580 A HA 0.233 4.552 4.320 -0.000 0.000 0.217 580 A C 2.341 179.920 177.584 -0.009 0.000 1.186 580 A CA 2.272 54.304 52.037 -0.009 0.000 0.624 580 A CB -1.637 17.365 19.000 0.003 0.000 0.822 580 A HN 1.716 nan 8.150 nan 0.000 0.444 581 A N -1.054 121.767 122.820 0.001 0.000 1.877 581 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 581 A C 2.205 179.789 177.584 0.000 0.000 1.186 581 A CA 1.866 53.904 52.037 0.003 0.000 0.620 581 A CB -0.659 18.346 19.000 0.009 0.000 0.822 581 A HN 0.646 nan 8.150 nan 0.000 0.443 582 Q N -0.826 118.975 119.800 0.002 0.000 2.124 582 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 582 Q C 2.230 178.216 176.000 -0.023 0.000 0.977 582 Q CA 1.429 57.233 55.803 0.000 0.000 0.850 582 Q CB -0.300 28.446 28.738 0.014 0.000 0.901 582 Q HN 0.664 nan 8.270 nan 0.000 0.429 583 A N 0.545 123.338 122.820 -0.045 0.000 1.855 583 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 583 A C 2.008 179.560 177.584 -0.054 0.000 1.191 583 A CA 1.024 53.014 52.037 -0.078 0.000 0.613 583 A CB -0.756 18.187 19.000 -0.095 0.000 0.829 583 A HN 0.414 nan 8.150 nan 0.000 0.442 584 L N -0.680 120.525 121.223 -0.031 0.000 2.081 584 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 584 L C 2.688 179.558 176.870 0.001 0.000 1.080 584 L CA 2.035 56.866 54.840 -0.014 0.000 0.754 584 L CB -0.451 41.605 42.059 -0.005 0.000 0.893 584 L HN 0.656 nan 8.230 nan 0.000 0.433 585 E N -0.230 119.972 120.200 0.003 0.000 2.076 585 E HA -0.266 4.084 4.350 -0.000 0.000 0.190 585 E C 2.191 178.809 176.600 0.030 0.000 0.979 585 E CA 0.851 57.261 56.400 0.016 0.000 0.807 585 E CB 0.102 29.811 29.700 0.015 0.000 0.761 585 E HN 0.268 nan 8.360 nan 0.000 0.454 586 Q N 0.476 120.291 119.800 0.026 0.000 2.172 586 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 586 Q C 1.981 178.064 176.000 0.138 0.000 0.964 586 Q CA 1.044 56.885 55.803 0.063 0.000 0.855 586 Q CB -0.280 28.473 28.738 0.024 0.000 0.918 586 Q HN 0.259 nan 8.270 nan 0.000 0.444 587 V N 0.025 119.983 119.914 0.073 0.000 2.759 587 V HA -0.059 4.061 4.120 -0.000 0.000 0.256 587 V C 1.561 177.757 176.094 0.170 0.000 1.080 587 V CA 1.720 64.104 62.300 0.140 0.000 1.101 587 V CB -0.459 31.374 31.823 0.017 0.000 0.698 587 V HN 0.451 nan 8.190 nan 0.000 0.477 588 A N -0.966 121.911 122.820 0.096 0.000 2.307 588 A HA 0.194 4.514 4.320 -0.000 0.000 0.218 588 A C 2.120 179.735 177.584 0.052 0.000 1.228 588 A CA 0.076 52.151 52.037 0.063 0.000 0.857 588 A CB -0.291 18.732 19.000 0.038 0.000 0.897 588 A HN 0.515 nan 8.150 nan 0.000 0.495 589 R N -0.292 120.253 120.500 0.076 0.000 2.140 589 R HA 0.097 4.437 4.340 -0.000 0.000 0.213 589 R C 0.598 176.893 176.300 -0.008 0.000 1.059 589 R CA 1.069 57.193 56.100 0.041 0.000 1.000 589 R CB 0.170 30.506 30.300 0.060 0.000 0.910 589 R HN 0.714 nan 8.270 nan 0.000 0.455 590 R N 0.148 120.621 120.500 -0.046 0.000 2.716 590 R HA 0.350 4.689 4.340 -0.000 0.000 0.271 590 R C -3.047 173.065 176.300 -0.314 0.000 1.028 590 R CA -1.621 54.365 56.100 -0.189 0.000 0.883 590 R CB 1.128 31.266 30.300 -0.271 0.000 1.250 590 R HN -0.239 nan 8.270 nan 0.000 0.465 591 P HA 0.111 nan 4.420 nan 0.000 0.271 591 P C -1.437 175.624 177.300 -0.397 0.000 1.216 591 P CA 0.108 63.073 63.100 -0.224 0.000 0.771 591 P CB 0.313 31.937 31.700 -0.127 0.000 0.864 592 Y N 0.450 120.740 120.300 -0.017 0.000 2.462 592 Y HA 0.446 4.996 4.550 -0.000 0.000 0.346 592 Y C 1.247 177.130 175.900 -0.027 0.000 0.976 592 Y CA -0.783 57.302 58.100 -0.025 0.000 1.044 592 Y CB 2.024 40.459 38.460 -0.043 0.000 1.230 592 Y HN 0.421 nan 8.280 nan 0.000 0.455 593 A N 1.782 124.686 122.820 0.141 0.000 2.123 593 A HA 0.619 4.939 4.320 -0.000 0.000 0.214 593 A C 0.748 178.339 177.584 0.012 0.000 1.152 593 A CA 1.211 53.289 52.037 0.068 0.000 0.728 593 A CB -0.123 18.927 19.000 0.084 0.000 0.814 593 A HN 0.887 nan 8.150 nan 0.000 0.464 597 V N 2.353 122.163 119.914 -0.174 0.000 2.577 597 V HA 0.617 4.737 4.120 -0.000 0.000 0.303 597 V C -0.658 175.385 176.094 -0.085 0.000 1.042 597 V CA -0.602 61.617 62.300 -0.135 0.000 0.872 597 V CB 1.743 33.477 31.823 -0.149 0.000 0.998 597 V HN 1.121 nan 8.190 nan 0.000 0.423 598 D N 3.391 123.760 120.400 -0.052 0.000 2.256 598 D HA 0.355 4.994 4.640 -0.000 0.000 0.250 598 D C 0.869 177.180 176.300 0.019 0.000 1.093 598 D CA -0.172 53.822 54.000 -0.010 0.000 0.882 598 D CB 1.616 42.411 40.800 -0.008 0.000 1.185 598 D HN 0.375 nan 8.370 nan 0.000 0.437 599 L N 2.709 123.967 121.223 0.058 0.000 2.179 599 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 599 L C 0.849 177.756 176.870 0.062 0.000 1.096 599 L CA 0.608 55.501 54.840 0.087 0.000 0.779 599 L CB -0.398 41.743 42.059 0.137 0.000 0.922 599 L HN 0.435 nan 8.230 nan 0.000 0.443 600 N N 0.888 119.617 118.700 0.047 0.000 3.259 600 N HA 0.220 4.960 4.740 -0.000 0.000 0.308 600 N C -0.474 175.054 175.510 0.030 0.000 1.334 600 N CA -0.301 52.771 53.050 0.037 0.000 1.202 600 N CB 0.105 38.612 38.487 0.033 0.000 1.485 600 N HN 0.203 nan 8.380 nan 0.000 0.549 601 L N 1.200 122.440 121.223 0.029 0.000 2.452 601 L HA 0.171 4.510 4.340 -0.000 0.000 0.267 601 L C -0.591 176.294 176.870 0.025 0.000 1.188 601 L CA -1.419 53.436 54.840 0.025 0.000 0.821 601 L CB 0.476 42.546 42.059 0.018 0.000 1.102 601 L HN 0.162 nan 8.230 nan 0.000 0.470 602 P HA -0.160 nan 4.420 nan 0.000 0.216 602 P C 0.500 177.811 177.300 0.018 0.000 1.153 602 P CA 1.386 64.499 63.100 0.022 0.000 0.848 602 P CB 0.124 31.839 31.700 0.024 0.000 0.787 603 D N -1.000 119.411 120.400 0.019 0.000 2.197 603 D HA -0.025 4.615 4.640 -0.000 0.000 0.212 603 D C 0.993 177.301 176.300 0.014 0.000 0.963 603 D CA 0.822 54.831 54.000 0.015 0.000 0.864 603 D CB -0.548 40.261 40.800 0.015 0.000 1.009 603 D HN 0.237 nan 8.370 nan 0.000 0.479 604 Q N -0.009 119.801 119.800 0.016 0.000 2.413 604 Q HA 0.223 4.562 4.340 -0.000 0.000 0.276 604 Q C -1.144 174.870 176.000 0.025 0.000 1.099 604 Q CA -0.876 54.938 55.803 0.018 0.000 0.814 604 Q CB 2.668 31.417 28.738 0.018 0.000 1.379 604 Q HN 0.085 nan 8.270 nan 0.000 0.436 605 D N 0.462 120.879 120.400 0.028 0.000 2.414 605 D HA 0.008 4.648 4.640 -0.000 0.000 0.242 605 D C 0.831 177.165 176.300 0.057 0.000 1.129 605 D CA 0.458 54.482 54.000 0.040 0.000 0.885 605 D CB 1.463 42.285 40.800 0.036 0.000 1.198 605 D HN 0.806 nan 8.370 nan 0.000 0.437 606 G N 2.637 111.479 108.800 0.070 0.000 2.462 606 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 606 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 606 G C 1.681 176.664 174.900 0.139 0.000 1.121 606 G CA 0.571 45.719 45.100 0.080 0.000 0.758 606 G HN 0.475 nan 8.290 nan 0.000 0.559 607 V N 0.915 120.938 119.914 0.182 0.000 2.343 607 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 607 V C 3.071 179.277 176.094 0.187 0.000 1.051 607 V CA 2.254 64.712 62.300 0.264 0.000 1.036 607 V CB -0.438 31.460 31.823 0.126 0.000 0.654 607 V HN 0.377 nan 8.190 nan 0.000 0.451 608 S N -0.059 115.697 115.700 0.094 0.000 2.402 608 S HA -0.121 4.348 4.470 -0.000 0.000 0.229 608 S C 1.840 176.484 174.600 0.073 0.000 1.021 608 S CA 1.409 59.647 58.200 0.064 0.000 0.974 608 S CB -0.320 62.900 63.200 0.032 0.000 0.800 608 S HN 0.462 nan 8.310 nan 0.000 0.484 609 L N 2.127 123.391 121.223 0.068 0.000 2.017 609 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 609 L C 1.861 178.761 176.870 0.052 0.000 1.073 609 L CA 1.616 56.481 54.840 0.041 0.000 0.745 609 L CB -0.614 41.454 42.059 0.016 0.000 0.894 609 L HN 0.262 nan 8.230 nan 0.000 0.432 610 I N -0.646 119.980 120.570 0.094 0.000 2.179 610 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 610 I C 2.677 178.878 176.117 0.140 0.000 1.088 610 I CA 1.414 62.766 61.300 0.086 0.000 1.357 610 I CB -0.353 37.703 38.000 0.094 0.000 1.051 610 I HN 0.250 nan 8.210 nan 0.000 0.409 611 R N 0.688 121.325 120.500 0.229 0.000 2.091 611 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 611 R C 2.459 178.816 176.300 0.095 0.000 1.136 611 R CA 1.523 57.735 56.100 0.186 0.000 0.959 611 R CB -0.512 29.869 30.300 0.135 0.000 0.856 611 R HN 0.387 nan 8.270 nan 0.000 0.437 612 A N 1.082 123.942 122.820 0.068 0.000 1.933 612 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 612 A C 2.145 179.747 177.584 0.029 0.000 1.175 612 A CA 1.167 53.228 52.037 0.039 0.000 0.628 612 A CB -0.483 18.534 19.000 0.028 0.000 0.814 612 A HN 0.194 nan 8.150 nan 0.000 0.444 613 L N -1.073 120.165 121.223 0.024 0.000 2.141 613 L HA -0.116 4.223 4.340 -0.000 0.000 0.209 613 L C 2.439 179.315 176.870 0.009 0.000 1.094 613 L CA 0.735 55.578 54.840 0.005 0.000 0.763 613 L CB -0.273 41.775 42.059 -0.019 0.000 0.908 613 L HN 0.204 nan 8.230 nan 0.000 0.437 614 R N -0.126 120.390 120.500 0.027 0.000 2.275 614 R HA 0.033 4.373 4.340 -0.000 0.000 0.199 614 R C 1.975 178.294 176.300 0.033 0.000 0.989 614 R CA 0.559 56.677 56.100 0.030 0.000 1.016 614 R CB -0.362 29.971 30.300 0.056 0.000 0.918 614 R HN 0.377 nan 8.270 nan 0.000 0.473 615 R N 0.092 120.612 120.500 0.033 0.000 2.246 615 R HA 0.054 4.394 4.340 -0.000 0.000 0.199 615 R C 0.106 176.418 176.300 0.020 0.000 0.984 615 R CA 0.147 56.264 56.100 0.028 0.000 1.015 615 R CB 0.255 30.572 30.300 0.027 0.000 0.930 615 R HN 0.045 nan 8.270 nan 0.000 0.475 616 D N 0.652 121.062 120.400 0.016 0.000 2.317 616 D HA 0.009 4.649 4.640 -0.000 0.000 0.234 616 D C 0.910 177.216 176.300 0.011 0.000 1.112 616 D CA -0.014 53.993 54.000 0.013 0.000 0.840 616 D CB 1.488 42.295 40.800 0.012 0.000 1.078 616 D HN 0.036 nan 8.370 nan 0.000 0.486 617 S N 4.137 119.843 115.700 0.010 0.000 2.420 617 S HA -0.216 4.253 4.470 -0.000 0.000 0.237 617 S C 1.569 176.174 174.600 0.008 0.000 1.023 617 S CA 0.794 59.000 58.200 0.009 0.000 0.991 617 S CB -0.065 63.140 63.200 0.008 0.000 0.792 617 S HN 0.534 nan 8.310 nan 0.000 0.488 618 R N 0.988 121.493 120.500 0.009 0.000 2.148 618 R HA 0.025 4.365 4.340 -0.000 0.000 0.223 618 R C 1.852 178.159 176.300 0.011 0.000 1.088 618 R CA 1.546 57.652 56.100 0.010 0.000 0.985 618 R CB -0.380 29.927 30.300 0.012 0.000 0.880 618 R HN 0.779 nan 8.270 nan 0.000 0.451 619 T N -2.367 112.191 114.554 0.008 0.000 3.091 619 T HA 0.122 4.472 4.350 -0.000 0.000 0.277 619 T C 1.339 176.034 174.700 -0.008 0.000 0.996 619 T CA -0.593 61.508 62.100 0.003 0.000 0.897 619 T CB 0.198 69.066 68.868 0.000 0.000 1.109 619 T HN 0.231 nan 8.240 nan 0.000 0.534 620 R N 1.295 121.793 120.500 -0.003 0.000 2.235 620 R HA 0.105 4.445 4.340 -0.000 0.000 0.213 620 R C 0.644 176.935 176.300 -0.015 0.000 1.059 620 R CA 1.096 57.193 56.100 -0.006 0.000 0.997 620 R CB -0.302 30.000 30.300 0.004 0.000 0.884 620 R HN 0.216 nan 8.270 nan 0.000 0.462 621 D N 0.827 121.219 120.400 -0.013 0.000 2.398 621 D HA 0.039 4.679 4.640 -0.000 0.000 0.210 621 D C 0.006 176.292 176.300 -0.024 0.000 1.094 621 D CA -0.229 53.761 54.000 -0.017 0.000 0.839 621 D CB 0.326 41.122 40.800 -0.007 0.000 0.963 621 D HN 0.099 nan 8.370 nan 0.000 0.506 622 L N 2.019 123.226 121.223 -0.026 0.000 2.477 622 L HA 0.213 4.553 4.340 -0.000 0.000 0.272 622 L C 0.133 176.963 176.870 -0.066 0.000 1.157 622 L CA -0.480 54.341 54.840 -0.031 0.000 0.889 622 L CB 0.322 42.366 42.059 -0.024 0.000 1.158 622 L HN -0.107 nan 8.230 nan 0.000 0.473 623 A N 6.827 129.605 122.820 -0.069 0.000 2.511 623 A HA 0.400 4.720 4.320 -0.000 0.000 0.242 623 A C -0.084 177.409 177.584 -0.152 0.000 1.069 623 A CA 0.167 52.141 52.037 -0.105 0.000 0.763 623 A CB -0.333 18.612 19.000 -0.092 0.000 1.001 623 A HN 0.753 nan 8.150 nan 0.000 0.498 624 I N 2.665 123.116 120.570 -0.199 0.000 2.466 624 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 624 I C -0.854 175.068 176.117 -0.324 0.000 1.026 624 I CA -0.682 60.464 61.300 -0.257 0.000 1.078 624 I CB 2.202 40.032 38.000 -0.284 0.000 1.249 624 I HN 0.308 nan 8.210 nan 0.000 0.429 625 V N 6.998 126.728 119.914 -0.308 0.000 2.417 625 V HA 0.350 4.470 4.120 -0.000 0.000 0.291 625 V C -0.020 175.872 176.094 -0.338 0.000 1.024 625 V CA -0.721 61.385 62.300 -0.323 0.000 0.861 625 V CB 2.111 33.788 31.823 -0.243 0.000 0.985 625 V HN 0.368 nan 8.190 nan 0.000 0.436 626 V N 5.997 125.648 119.914 -0.439 0.000 2.432 626 V HA 0.372 4.492 4.120 -0.000 0.000 0.275 626 V C -0.095 175.919 176.094 -0.133 0.000 1.043 626 V CA -0.212 61.891 62.300 -0.327 0.000 0.925 626 V CB 1.769 33.289 31.823 -0.504 0.000 0.985 626 V HN 0.617 nan 8.190 nan 0.000 0.466 627 V N 4.965 124.832 119.914 -0.079 0.000 2.357 627 V HA 0.687 4.807 4.120 -0.000 0.000 0.281 627 V C -0.180 175.917 176.094 0.004 0.000 1.015 627 V CA 0.029 62.310 62.300 -0.031 0.000 0.827 627 V CB 1.233 33.023 31.823 -0.056 0.000 1.018 627 V HN 0.930 nan 8.190 nan 0.000 0.432 628 S N 3.597 119.325 115.700 0.046 0.000 2.595 628 S HA 0.818 5.288 4.470 -0.000 0.000 0.270 628 S C -0.540 174.101 174.600 0.068 0.000 1.145 628 S CA 0.174 58.408 58.200 0.057 0.000 0.825 628 S CB 1.758 65.005 63.200 0.078 0.000 1.107 628 S HN 1.260 nan 8.310 nan 0.000 0.461 629 A N 2.392 125.244 122.820 0.053 0.000 2.351 629 A HA 0.594 4.913 4.320 -0.000 0.000 0.257 629 A C 0.667 178.284 177.584 0.055 0.000 1.087 629 A CA 0.177 52.241 52.037 0.045 0.000 0.798 629 A CB -0.405 18.614 19.000 0.033 0.000 1.033 629 A HN 1.264 nan 8.150 nan 0.000 0.488 630 N N -0.807 117.919 118.700 0.042 0.000 2.725 630 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 630 N C 0.956 176.500 175.510 0.056 0.000 1.103 630 N CA 1.079 54.150 53.050 0.035 0.000 0.707 630 N CB -1.533 36.974 38.487 0.033 0.000 1.043 630 N HN 0.976 nan 8.380 nan 0.000 0.553 631 A N 0.458 123.329 122.820 0.085 0.000 1.933 631 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 631 A C 2.222 179.810 177.584 0.006 0.000 1.175 631 A CA 1.825 53.959 52.037 0.163 0.000 0.628 631 A CB -0.282 18.849 19.000 0.218 0.000 0.814 631 A HN 0.447 nan 8.150 nan 0.000 0.444 632 R N -0.318 120.150 120.500 -0.052 0.000 2.075 632 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 632 R C 1.910 178.091 176.300 -0.199 0.000 1.126 632 R CA 1.738 57.744 56.100 -0.157 0.000 0.963 632 R CB -0.208 30.038 30.300 -0.089 0.000 0.858 632 R HN 0.500 nan 8.270 nan 0.000 0.435 633 E N -0.616 119.518 120.200 -0.111 0.000 2.118 633 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 633 E C 1.781 178.307 176.600 -0.125 0.000 0.992 633 E CA 1.449 57.792 56.400 -0.096 0.000 0.804 633 E CB -0.384 29.290 29.700 -0.043 0.000 0.741 633 E HN 0.571 nan 8.360 nan 0.000 0.458 634 G N 0.427 109.159 108.800 -0.112 0.000 2.408 634 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 634 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 634 G C 1.482 176.133 174.900 -0.414 0.000 1.150 634 G CA 0.704 45.770 45.100 -0.056 0.000 0.776 634 G HN 0.319 nan 8.290 nan 0.000 0.542 635 E N -0.331 119.214 120.200 -1.092 0.000 2.077 635 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 635 E C 2.352 178.646 176.600 -0.510 0.000 0.989 635 E CA 0.582 56.038 56.400 -1.573 0.000 0.800 635 E CB -0.174 28.558 29.700 -1.613 0.000 0.746 635 E HN 0.269 nan 8.360 nan 0.000 0.452 636 L N 1.595 122.612 121.223 -0.343 0.000 2.187 636 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 636 L C 1.984 178.778 176.870 -0.127 0.000 1.100 636 L CA 1.627 56.360 54.840 -0.179 0.000 0.765 636 L CB -0.295 41.677 42.059 -0.145 0.000 0.904 636 L HN 0.132 nan 8.230 nan 0.000 0.437 637 E N -1.314 118.800 120.200 -0.142 0.000 2.338 637 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 637 E C 0.865 177.261 176.600 -0.340 0.000 1.007 637 E CA 0.759 57.025 56.400 -0.223 0.000 0.849 637 E CB -0.045 29.497 29.700 -0.263 0.000 0.774 637 E HN 0.464 nan 8.360 nan 0.000 0.506 638 F N 0.702 120.636 119.950 -0.027 0.000 2.837 638 F HA 0.201 4.728 4.527 -0.000 0.000 0.298 638 F C 1.388 177.198 175.800 0.016 0.000 1.161 638 F CA -0.428 57.600 58.000 0.047 0.000 1.353 638 F CB 0.108 39.218 39.000 0.184 0.000 0.951 638 F HN -0.174 nan 8.300 nan 0.000 0.508 639 N N -0.231 118.509 118.700 0.067 0.000 2.272 639 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 639 N C 1.455 177.000 175.510 0.058 0.000 1.014 639 N CA 1.181 54.255 53.050 0.040 0.000 0.870 639 N CB -0.002 38.480 38.487 -0.009 0.000 0.975 639 N HN 0.096 nan 8.380 nan 0.000 0.433 640 S N -0.436 115.301 115.700 0.063 0.000 2.568 640 S HA 0.178 4.648 4.470 -0.000 0.000 0.232 640 S C 0.333 174.996 174.600 0.104 0.000 0.975 640 S CA -0.198 58.039 58.200 0.062 0.000 0.949 640 S CB 0.716 63.933 63.200 0.028 0.000 0.829 640 S HN 0.259 nan 8.310 nan 0.000 0.479 641 Q N 1.417 121.325 119.800 0.180 0.000 3.557 641 Q HA 0.183 4.523 4.340 -0.000 0.000 0.264 641 Q C -2.174 173.955 176.000 0.214 0.000 0.850 641 Q CA -1.515 54.419 55.803 0.219 0.000 0.833 641 Q CB 1.023 29.976 28.738 0.358 0.000 1.505 641 Q HN 0.119 nan 8.270 nan 0.000 0.402 642 P HA -0.157 nan 4.420 nan 0.000 0.220 642 P C 0.536 177.888 177.300 0.085 0.000 1.144 642 P CA 1.045 64.216 63.100 0.118 0.000 0.800 642 P CB 0.345 32.094 31.700 0.082 0.000 0.772 643 L N -1.941 119.315 121.223 0.055 0.000 2.857 643 L HA 0.336 4.676 4.340 -0.000 0.000 0.249 643 L C 2.271 179.117 176.870 -0.041 0.000 1.172 643 L CA -0.012 54.833 54.840 0.009 0.000 0.980 643 L CB -0.271 41.794 42.059 0.010 0.000 1.299 643 L HN -0.152 nan 8.230 nan 0.000 0.535 644 A N 0.064 122.848 122.820 -0.061 0.000 1.898 644 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 644 A C 1.039 178.434 177.584 -0.315 0.000 1.181 644 A CA 1.117 53.049 52.037 -0.176 0.000 0.620 644 A CB 0.058 18.890 19.000 -0.281 0.000 0.819 644 A HN 0.155 nan 8.150 nan 0.000 0.442 645 V N -0.542 119.152 119.914 -0.366 0.000 2.588 645 V HA 0.292 4.412 4.120 -0.000 0.000 0.304 645 V C 0.829 176.724 176.094 -0.332 0.000 1.042 645 V CA -0.133 61.865 62.300 -0.503 0.000 0.877 645 V CB 1.775 32.976 31.823 -1.036 0.000 0.996 645 V HN 0.373 nan 8.190 nan 0.000 0.425 646 S N 2.427 117.945 115.700 -0.303 0.000 2.355 646 S HA -0.007 4.462 4.470 -0.000 0.000 0.222 646 S C 0.659 175.162 174.600 -0.161 0.000 1.031 646 S CA 1.098 59.189 58.200 -0.182 0.000 0.993 646 S CB 0.115 63.221 63.200 -0.156 0.000 0.859 646 S HN 0.846 nan 8.310 nan 0.000 0.453 647 T N 0.454 114.844 114.554 -0.274 0.000 2.956 647 T HA 0.389 4.739 4.350 -0.000 0.000 0.312 647 T C -1.935 172.584 174.700 -0.302 0.000 1.151 647 T CA -0.553 61.449 62.100 -0.163 0.000 1.024 647 T CB 1.122 69.936 68.868 -0.088 0.000 1.140 647 T HN 0.266 nan 8.240 nan 0.000 0.473 648 W N 3.197 124.468 121.300 -0.048 0.000 2.296 648 W HA 0.666 5.326 4.660 -0.000 0.000 0.316 648 W C -0.657 175.846 176.519 -0.026 0.000 1.022 648 W CA -0.740 56.582 57.345 -0.038 0.000 1.324 648 W CB 0.578 30.025 29.460 -0.023 0.000 1.227 648 W HN 0.282 nan 8.180 nan 0.000 0.409 649 L N 3.462 124.759 121.223 0.123 0.000 2.329 649 L HA 0.475 4.815 4.340 -0.000 0.000 0.279 649 L C 0.572 177.492 176.870 0.083 0.000 1.014 649 L CA -1.028 53.859 54.840 0.078 0.000 0.814 649 L CB 1.478 43.547 42.059 0.016 0.000 1.257 649 L HN 0.364 nan 8.230 nan 0.000 0.424 650 E N 2.014 122.256 120.200 0.070 0.000 2.330 650 E HA 0.441 4.790 4.350 -0.000 0.000 0.256 650 E C -0.949 175.673 176.600 0.037 0.000 1.146 650 E CA -0.903 55.532 56.400 0.058 0.000 0.945 650 E CB 1.411 31.141 29.700 0.050 0.000 1.182 650 E HN 0.406 nan 8.360 nan 0.000 0.480 651 K N 1.579 121.998 120.400 0.031 0.000 2.259 651 K HA 0.366 4.686 4.320 -0.000 0.000 0.249 651 K C -2.270 174.342 176.600 0.020 0.000 0.942 651 K CA -1.780 54.520 56.287 0.022 0.000 0.816 651 K CB 1.145 33.657 32.500 0.020 0.000 1.155 651 K HN 0.400 nan 8.250 nan 0.000 0.428 652 P HA 0.076 nan 4.420 nan 0.000 0.266 652 P C -0.448 176.861 177.300 0.014 0.000 1.195 652 P CA -0.026 63.082 63.100 0.014 0.000 0.768 652 P CB 0.437 32.144 31.700 0.013 0.000 0.838 653 I N 2.216 122.792 120.570 0.010 0.000 2.587 653 I HA -0.033 4.137 4.170 -0.000 0.000 0.284 653 I C 1.087 177.210 176.117 0.009 0.000 1.134 653 I CA 0.206 61.511 61.300 0.007 0.000 1.410 653 I CB -0.131 37.869 38.000 0.000 0.000 1.392 653 I HN 0.332 nan 8.210 nan 0.000 0.545 654 D N 7.224 127.630 120.400 0.011 0.000 2.402 654 D HA -0.021 4.619 4.640 -0.000 0.000 0.235 654 D C 1.040 177.347 176.300 0.012 0.000 1.226 654 D CA 0.143 54.151 54.000 0.014 0.000 0.918 654 D CB 0.707 41.517 40.800 0.017 0.000 1.043 654 D HN 0.620 nan 8.370 nan 0.000 0.506 655 E N 3.349 123.557 120.200 0.014 0.000 2.097 655 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 655 E C 1.599 178.214 176.600 0.026 0.000 1.000 655 E CA 0.912 57.322 56.400 0.017 0.000 0.804 655 E CB 0.123 29.835 29.700 0.021 0.000 0.740 655 E HN 0.551 nan 8.360 nan 0.000 0.454 656 N N 0.353 119.071 118.700 0.029 0.000 2.084 656 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 656 N C 2.106 177.640 175.510 0.041 0.000 1.030 656 N CA 0.985 54.059 53.050 0.039 0.000 0.849 656 N CB -0.101 38.407 38.487 0.035 0.000 1.012 656 N HN 0.191 nan 8.380 nan 0.000 0.423 657 L N 1.290 122.531 121.223 0.029 0.000 2.141 657 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 657 L C 2.239 179.115 176.870 0.010 0.000 1.094 657 L CA 0.944 55.798 54.840 0.024 0.000 0.763 657 L CB -0.777 41.294 42.059 0.021 0.000 0.908 657 L HN 0.247 nan 8.230 nan 0.000 0.437 658 L N -0.809 120.413 121.223 -0.002 0.000 2.005 658 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 658 L C 2.322 179.163 176.870 -0.048 0.000 1.072 658 L CA 1.745 56.564 54.840 -0.035 0.000 0.744 658 L CB -0.654 41.381 42.059 -0.039 0.000 0.895 658 L HN 0.167 nan 8.230 nan 0.000 0.433 659 I N -0.498 120.074 120.570 0.002 0.000 2.179 659 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 659 I C 2.561 178.704 176.117 0.044 0.000 1.088 659 I CA 1.312 62.633 61.300 0.035 0.000 1.357 659 I CB -1.371 36.702 38.000 0.122 0.000 1.051 659 I HN 0.357 nan 8.210 nan 0.000 0.409 660 L N 0.841 122.124 121.223 0.100 0.000 2.012 660 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 660 L C 2.644 179.567 176.870 0.089 0.000 1.073 660 L CA 1.866 56.792 54.840 0.144 0.000 0.748 660 L CB -0.669 41.449 42.059 0.097 0.000 0.891 660 L HN 0.094 nan 8.230 nan 0.000 0.431 661 S N -0.535 115.175 115.700 0.016 0.000 2.368 661 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 661 S C 1.944 176.507 174.600 -0.061 0.000 1.030 661 S CA 1.591 59.778 58.200 -0.022 0.000 0.999 661 S CB -0.465 62.703 63.200 -0.053 0.000 0.844 661 S HN 0.446 nan 8.310 nan 0.000 0.459 662 L N 0.328 121.469 121.223 -0.137 0.000 2.046 662 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 662 L C 2.350 179.166 176.870 -0.089 0.000 1.077 662 L CA 1.472 56.164 54.840 -0.247 0.000 0.747 662 L CB -0.579 41.137 42.059 -0.573 0.000 0.896 662 L HN 0.412 nan 8.230 nan 0.000 0.432 663 H N -0.861 118.270 119.070 0.103 0.000 2.357 663 H HA -0.093 4.463 4.556 -0.000 0.000 0.301 663 H C 2.485 177.849 175.328 0.060 0.000 1.082 663 H CA 1.091 57.222 56.048 0.139 0.000 1.342 663 H CB 0.161 30.005 29.762 0.137 0.000 1.389 663 H HN 0.163 nan 8.280 nan 0.000 0.511 664 R N 0.692 121.283 120.500 0.151 0.000 2.091 664 R HA -0.029 4.311 4.340 -0.000 0.000 0.238 664 R C 1.276 177.600 176.300 0.041 0.000 1.136 664 R CA 0.659 56.805 56.100 0.077 0.000 0.959 664 R CB -0.069 30.258 30.300 0.046 0.000 0.856 664 R HN 0.187 nan 8.270 nan 0.000 0.437 665 A N 0.428 123.252 122.820 0.008 0.000 2.251 665 A HA 0.325 4.645 4.320 -0.000 0.000 0.278 665 A C 1.136 178.725 177.584 0.007 0.000 1.206 665 A CA -0.136 51.887 52.037 -0.023 0.000 0.822 665 A CB 0.220 19.173 19.000 -0.078 0.000 1.187 665 A HN 0.326 nan 8.150 nan 0.000 0.504 666 I N -2.610 117.958 120.570 -0.004 0.000 4.828 666 I HA -0.397 3.773 4.170 -0.000 0.000 0.040 666 I C 0.779 176.923 176.117 0.045 0.000 0.633 666 I CA 1.839 63.156 61.300 0.028 0.000 0.495 666 I CB -1.144 36.898 38.000 0.071 0.000 0.501 666 I HN 0.639 nan 8.210 nan 0.000 0.152 667 D N 2.256 122.697 120.400 0.069 0.000 2.390 667 D HA 0.041 4.681 4.640 -0.000 0.000 0.235 667 D C 0.337 176.658 176.300 0.034 0.000 1.040 667 D CA 0.695 54.729 54.000 0.057 0.000 0.923 667 D CB -0.538 40.305 40.800 0.071 0.000 0.886 667 D HN 0.327 nan 8.370 nan 0.000 0.532 668 N N 0.000 118.715 118.700 0.024 0.000 1.763 668 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 668 N CA 0.000 53.057 53.050 0.012 0.000 0.885 668 N CB 0.000 38.489 38.487 0.003 0.000 1.341 668 N HN 0.000 nan 8.380 nan 0.000 0.667