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 3c97_1_A DATA FIRST_RESID 552 DATA SEQUENCE PLSVLIAEDN DICRLVAAKA LEKCTNDITV VTNGLQALQA YQNRQFDVII DATA SEQUENCE MDIQMPVMDG LEAVSEIRNY ERTHNTKRAS IIAITADTID DDRPGAELDE DATA SEQUENCE YVSKPLNPNQ LRDVVLTCHS 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 552 P HA 0.000 nan 4.420 nan 0.000 0.216 552 P C 0.000 177.308 177.300 0.013 0.000 1.155 552 P CA 0.000 63.104 63.100 0.007 0.000 0.800 552 P CB 0.000 31.700 31.700 0.000 0.000 0.726 553 L N 0.327 121.564 121.223 0.024 0.000 2.322 553 L HA 0.770 5.110 4.340 0.000 0.000 0.281 553 L C -0.352 176.554 176.870 0.059 0.000 1.014 553 L CA -0.055 54.810 54.840 0.042 0.000 0.815 553 L CB 1.831 43.916 42.059 0.044 0.000 1.247 553 L HN 0.540 nan 8.230 nan 0.000 0.421 554 S N 4.114 119.866 115.700 0.085 0.000 2.456 554 S HA 0.816 5.286 4.470 0.000 0.000 0.316 554 S C -1.068 173.712 174.600 0.300 0.000 1.089 554 S CA -0.498 57.788 58.200 0.144 0.000 1.101 554 S CB 0.880 64.094 63.200 0.023 0.000 0.995 554 S HN 0.504 nan 8.310 nan 0.000 0.468 555 V N 5.642 125.746 119.914 0.318 0.000 2.656 555 V HA 0.584 4.704 4.120 0.000 0.000 0.307 555 V C -0.756 175.377 176.094 0.066 0.000 1.051 555 V CA -0.875 61.548 62.300 0.205 0.000 0.893 555 V CB 1.692 33.568 31.823 0.089 0.000 0.999 555 V HN 0.803 nan 8.190 nan 0.000 0.426 556 L N 6.263 127.334 121.223 -0.253 0.000 2.313 556 L HA 0.663 5.003 4.340 0.000 0.000 0.283 556 L C -0.644 176.068 176.870 -0.262 0.000 1.013 556 L CA 0.081 54.570 54.840 -0.586 0.000 0.816 556 L CB 1.192 42.607 42.059 -1.075 0.000 1.236 556 L HN 0.553 nan 8.230 nan 0.000 0.419 557 I N 5.488 125.950 120.570 -0.181 0.000 2.355 557 I HA 0.555 4.725 4.170 0.000 0.000 0.288 557 I C -0.094 175.961 176.117 -0.104 0.000 0.999 557 I CA -0.496 60.740 61.300 -0.108 0.000 1.163 557 I CB 1.621 39.585 38.000 -0.060 0.000 1.316 557 I HN 0.782 nan 8.210 nan 0.000 0.454 558 A N 5.605 128.368 122.820 -0.095 0.000 2.277 558 A HA 0.731 5.051 4.320 0.000 0.000 0.318 558 A C -0.525 177.027 177.584 -0.053 0.000 1.339 558 A CA -0.304 51.687 52.037 -0.077 0.000 0.875 558 A CB 0.556 19.504 19.000 -0.087 0.000 1.158 558 A HN 0.655 nan 8.150 nan 0.000 0.514 559 E N 2.332 122.507 120.200 -0.041 0.000 2.349 559 E HA 0.265 4.616 4.350 0.000 0.000 0.290 559 E C -0.415 176.171 176.600 -0.024 0.000 0.901 559 E CA -0.368 56.014 56.400 -0.030 0.000 0.800 559 E CB 1.085 30.768 29.700 -0.028 0.000 1.303 559 E HN 0.486 nan 8.360 nan 0.000 0.397 560 D N 2.687 123.075 120.400 -0.020 0.000 2.289 560 D HA -0.078 4.562 4.640 0.000 0.000 0.207 560 D C 0.214 176.507 176.300 -0.012 0.000 0.966 560 D CA 0.077 54.068 54.000 -0.015 0.000 0.868 560 D CB -0.036 40.756 40.800 -0.014 0.000 0.943 560 D HN 0.293 nan 8.370 nan 0.000 0.514 561 N N 1.643 120.337 118.700 -0.011 0.000 2.416 561 N HA -0.061 4.679 4.740 0.000 0.000 0.271 561 N C 0.176 175.682 175.510 -0.007 0.000 1.245 561 N CA 0.040 53.086 53.050 -0.007 0.000 0.940 561 N CB 0.817 39.300 38.487 -0.006 0.000 1.175 561 N HN -0.060 nan 8.380 nan 0.000 0.483 562 D N 4.224 124.621 120.400 -0.005 0.000 2.133 562 D HA -0.183 4.457 4.640 0.000 0.000 0.195 562 D C 1.756 178.054 176.300 -0.003 0.000 0.997 562 D CA 1.259 55.257 54.000 -0.004 0.000 0.840 562 D CB 0.253 41.052 40.800 -0.002 0.000 0.947 562 D HN 0.632 nan 8.370 nan 0.000 0.452 563 I N 0.528 121.097 120.570 -0.001 0.000 2.202 563 I HA -0.262 3.908 4.170 0.000 0.000 0.242 563 I C 2.536 178.651 176.117 -0.003 0.000 1.091 563 I CA 0.741 62.041 61.300 -0.001 0.000 1.368 563 I CB -0.176 37.825 38.000 0.001 0.000 1.058 563 I HN 0.050 nan 8.210 nan 0.000 0.410 564 C N 0.189 119.486 119.300 -0.004 0.000 2.422 564 C HA -0.123 4.337 4.460 0.000 0.000 0.279 564 C C 2.924 177.909 174.990 -0.008 0.000 1.305 564 C CA 0.686 59.701 59.018 -0.006 0.000 1.757 564 C CB -1.246 26.489 27.740 -0.008 0.000 1.962 564 C HN 0.441 nan 8.230 nan 0.000 0.499 565 R N 0.336 120.830 120.500 -0.009 0.000 2.075 565 R HA -0.094 4.246 4.340 0.000 0.000 0.232 565 R C 1.968 178.264 176.300 -0.008 0.000 1.126 565 R CA 1.407 57.501 56.100 -0.012 0.000 0.963 565 R CB -0.284 30.009 30.300 -0.013 0.000 0.858 565 R HN 0.349 nan 8.270 nan 0.000 0.435 566 L N -0.027 121.193 121.223 -0.005 0.000 2.027 566 L HA -0.140 4.201 4.340 0.000 0.000 0.206 566 L C 2.333 179.203 176.870 -0.001 0.000 1.074 566 L CA 1.156 55.995 54.840 -0.002 0.000 0.745 566 L CB -0.410 41.649 42.059 -0.000 0.000 0.898 566 L HN 0.010 nan 8.230 nan 0.000 0.433 567 V N -0.386 119.527 119.914 -0.002 0.000 2.332 567 V HA -0.336 3.784 4.120 0.000 0.000 0.248 567 V C 2.664 178.757 176.094 -0.001 0.000 1.055 567 V CA 1.783 64.083 62.300 -0.001 0.000 1.038 567 V CB -1.182 30.640 31.823 -0.001 0.000 0.651 567 V HN 0.514 nan 8.190 nan 0.000 0.450 568 A N -0.083 122.735 122.820 -0.004 0.000 1.873 568 A HA -0.086 4.234 4.320 0.000 0.000 0.215 568 A C 2.441 180.024 177.584 -0.001 0.000 1.186 568 A CA 2.064 54.098 52.037 -0.004 0.000 0.616 568 A CB -0.845 18.149 19.000 -0.010 0.000 0.823 568 A HN 0.569 nan 8.150 nan 0.000 0.442 569 A N -0.142 122.677 122.820 -0.002 0.000 1.902 569 A HA -0.184 4.136 4.320 0.000 0.000 0.217 569 A C 2.119 179.707 177.584 0.006 0.000 1.181 569 A CA 1.943 53.982 52.037 0.003 0.000 0.623 569 A CB -0.459 18.542 19.000 0.002 0.000 0.818 569 A HN 0.551 nan 8.150 nan 0.000 0.443 570 K N -0.324 120.079 120.400 0.004 0.000 2.026 570 K HA -0.049 4.271 4.320 0.000 0.000 0.208 570 K C 2.341 178.945 176.600 0.006 0.000 1.048 570 K CA 1.136 57.426 56.287 0.005 0.000 0.929 570 K CB -0.388 32.114 32.500 0.004 0.000 0.713 570 K HN 0.429 nan 8.250 nan 0.000 0.439 571 A N 1.296 124.119 122.820 0.005 0.000 1.917 571 A HA -0.172 4.148 4.320 0.000 0.000 0.219 571 A C 1.991 179.580 177.584 0.008 0.000 1.182 571 A CA 1.558 53.598 52.037 0.006 0.000 0.633 571 A CB -0.619 18.383 19.000 0.004 0.000 0.819 571 A HN 0.218 nan 8.150 nan 0.000 0.448 572 L N -1.292 119.937 121.223 0.010 0.000 2.567 572 L HA 0.059 4.399 4.340 0.000 0.000 0.225 572 L C 2.187 179.067 176.870 0.017 0.000 1.119 572 L CA 0.500 55.348 54.840 0.014 0.000 0.871 572 L CB -0.319 41.750 42.059 0.017 0.000 1.036 572 L HN 0.517 nan 8.230 nan 0.000 0.459 573 E N 2.035 122.244 120.200 0.014 0.000 2.147 573 E HA -0.291 4.059 4.350 0.000 0.000 0.199 573 E C 1.981 178.589 176.600 0.014 0.000 1.005 573 E CA 1.893 58.302 56.400 0.015 0.000 0.810 573 E CB 0.150 29.857 29.700 0.012 0.000 0.736 573 E HN 0.577 nan 8.360 nan 0.000 0.460 574 K N -0.654 119.754 120.400 0.012 0.000 2.365 574 K HA -0.008 4.312 4.320 0.000 0.000 0.197 574 K C 1.922 178.529 176.600 0.013 0.000 1.042 574 K CA 1.100 57.394 56.287 0.011 0.000 0.987 574 K CB 0.013 32.518 32.500 0.009 0.000 0.779 574 K HN 0.120 nan 8.250 nan 0.000 0.484 575 C N 0.373 119.682 119.300 0.015 0.000 2.495 575 C HA 0.162 4.622 4.460 0.000 0.000 0.275 575 C C 1.075 176.077 174.990 0.020 0.000 1.392 575 C CA -0.004 59.024 59.018 0.017 0.000 1.766 575 C CB -0.317 27.435 27.740 0.019 0.000 1.933 575 C HN 0.638 nan 8.230 nan 0.000 0.519 576 T N -1.132 113.435 114.554 0.023 0.000 2.827 576 T HA 0.191 4.542 4.350 0.000 0.000 0.328 576 T C -0.439 174.277 174.700 0.027 0.000 1.598 576 T CA -0.535 61.580 62.100 0.026 0.000 1.043 576 T CB 0.602 69.492 68.868 0.036 0.000 1.447 576 T HN 0.255 nan 8.240 nan 0.000 0.491 577 N N 0.709 119.425 118.700 0.026 0.000 2.325 577 N HA 0.060 4.800 4.740 0.000 0.000 0.182 577 N C -0.318 175.215 175.510 0.038 0.000 1.088 577 N CA -0.092 52.974 53.050 0.026 0.000 0.879 577 N CB 0.363 38.861 38.487 0.018 0.000 0.983 577 N HN 0.445 nan 8.380 nan 0.000 0.471 578 D N 1.554 121.983 120.400 0.048 0.000 2.564 578 D HA 0.222 4.862 4.640 0.000 0.000 0.226 578 D C -0.841 175.529 176.300 0.117 0.000 1.149 578 D CA -0.007 54.034 54.000 0.069 0.000 0.994 578 D CB -0.039 40.791 40.800 0.050 0.000 1.029 578 D HN 0.168 nan 8.370 nan 0.000 0.517 579 I N 1.386 122.018 120.570 0.103 0.000 2.389 579 I HA 0.182 4.352 4.170 0.000 0.000 0.288 579 I C 0.188 176.370 176.117 0.108 0.000 0.999 579 I CA -0.463 60.897 61.300 0.101 0.000 1.129 579 I CB 2.184 40.217 38.000 0.053 0.000 1.288 579 I HN -0.137 nan 8.210 nan 0.000 0.444 580 T N 5.845 120.473 114.554 0.124 0.000 2.823 580 T HA 0.523 4.873 4.350 0.000 0.000 0.279 580 T C -0.357 174.328 174.700 -0.025 0.000 0.998 580 T CA -0.551 61.600 62.100 0.086 0.000 0.994 580 T CB 1.854 70.842 68.868 0.200 0.000 0.960 580 T HN 0.409 nan 8.240 nan 0.000 0.448 581 V N 1.816 121.723 119.914 -0.013 0.000 2.555 581 V HA 0.982 5.103 4.120 0.000 0.000 0.302 581 V C -0.250 175.825 176.094 -0.033 0.000 1.038 581 V CA -0.893 61.386 62.300 -0.035 0.000 0.887 581 V CB 1.190 33.002 31.823 -0.018 0.000 0.991 581 V HN 0.801 nan 8.190 nan 0.000 0.434 582 V N 1.369 121.254 119.914 -0.049 0.000 3.130 582 V HA 0.846 4.966 4.120 0.000 0.000 0.310 582 V C 0.404 176.477 176.094 -0.034 0.000 1.158 582 V CA 0.243 62.522 62.300 -0.036 0.000 1.029 582 V CB 1.684 33.482 31.823 -0.041 0.000 1.057 582 V HN 1.185 nan 8.190 nan 0.000 0.436 583 T N -1.655 112.884 114.554 -0.024 0.000 3.111 583 T HA 0.383 4.733 4.350 0.000 0.000 0.284 583 T C 0.149 174.837 174.700 -0.020 0.000 0.983 583 T CA 0.403 62.490 62.100 -0.021 0.000 0.900 583 T CB -0.873 67.986 68.868 -0.016 0.000 1.132 583 T HN 1.289 nan 8.240 nan 0.000 0.531 584 N N -0.806 117.882 118.700 -0.020 0.000 2.732 584 N HA 0.522 5.262 4.740 0.000 0.000 0.259 584 N C 1.154 176.651 175.510 -0.021 0.000 1.402 584 N CA -0.390 52.649 53.050 -0.019 0.000 0.829 584 N CB 0.708 39.188 38.487 -0.013 0.000 1.495 584 N HN -0.068 nan 8.380 nan 0.000 0.511 585 G N -0.110 108.678 108.800 -0.020 0.000 2.421 585 G HA2 -0.214 3.747 3.960 0.000 0.000 0.216 585 G HA3 -0.214 3.747 3.960 0.000 0.000 0.216 585 G C 1.040 175.931 174.900 -0.015 0.000 1.171 585 G CA 1.115 46.201 45.100 -0.023 0.000 0.775 585 G HN 0.491 nan 8.290 nan 0.000 0.543 586 L N 0.518 121.737 121.223 -0.006 0.000 2.046 586 L HA -0.045 4.295 4.340 0.000 0.000 0.208 586 L C 2.868 179.745 176.870 0.011 0.000 1.077 586 L CA 2.010 56.852 54.840 0.004 0.000 0.747 586 L CB -0.786 41.276 42.059 0.006 0.000 0.896 586 L HN 0.328 nan 8.230 nan 0.000 0.432 587 Q N -0.787 119.017 119.800 0.005 0.000 2.135 587 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 587 Q C 2.217 178.225 176.000 0.012 0.000 0.981 587 Q CA 1.723 57.532 55.803 0.010 0.000 0.856 587 Q CB -0.346 28.392 28.738 0.000 0.000 0.902 587 Q HN 0.721 nan 8.270 nan 0.000 0.425 588 A N 0.741 123.555 122.820 -0.010 0.000 1.855 588 A HA -0.180 4.140 4.320 0.000 0.000 0.215 588 A C 2.023 179.626 177.584 0.031 0.000 1.191 588 A CA 1.227 53.246 52.037 -0.029 0.000 0.613 588 A CB -0.703 18.258 19.000 -0.066 0.000 0.829 588 A HN 0.362 nan 8.150 nan 0.000 0.442 589 L N -0.077 121.164 121.223 0.030 0.000 2.012 589 L HA -0.230 4.110 4.340 0.000 0.000 0.210 589 L C 2.453 179.403 176.870 0.133 0.000 1.073 589 L CA 2.499 57.383 54.840 0.073 0.000 0.748 589 L CB -0.874 41.209 42.059 0.040 0.000 0.891 589 L HN 0.524 nan 8.230 nan 0.000 0.431 590 Q N -0.816 119.040 119.800 0.093 0.000 2.084 590 Q HA -0.178 4.163 4.340 0.000 0.000 0.202 590 Q C 2.264 178.346 176.000 0.136 0.000 0.978 590 Q CA 1.639 57.499 55.803 0.095 0.000 0.844 590 Q CB -0.366 28.409 28.738 0.061 0.000 0.898 590 Q HN 0.718 nan 8.270 nan 0.000 0.426 591 A N 0.076 122.990 122.820 0.157 0.000 1.908 591 A HA -0.238 4.082 4.320 0.000 0.000 0.218 591 A C 1.853 179.694 177.584 0.427 0.000 1.181 591 A CA 1.432 53.623 52.037 0.256 0.000 0.627 591 A CB -0.872 18.236 19.000 0.181 0.000 0.818 591 A HN 0.500 nan 8.150 nan 0.000 0.445 592 Y N 0.419 120.871 120.300 0.254 0.000 2.293 592 Y HA -0.179 4.373 4.550 0.004 0.000 0.291 592 Y C 2.520 178.510 175.900 0.150 0.000 1.137 592 Y CA 2.081 60.350 58.100 0.281 0.000 1.202 592 Y CB -0.234 38.328 38.460 0.171 0.000 0.990 592 Y HN 0.453 nan 8.280 nan 0.000 0.537 593 Q N -0.591 119.321 119.800 0.186 0.000 2.291 593 Q HA -0.156 4.184 4.340 0.000 0.000 0.205 593 Q C 1.381 177.382 176.000 0.002 0.000 0.970 593 Q CA 1.252 57.100 55.803 0.075 0.000 0.876 593 Q CB -0.013 28.777 28.738 0.086 0.000 0.935 593 Q HN 0.445 nan 8.270 nan 0.000 0.455 594 N N -0.307 118.407 118.700 0.023 0.000 2.415 594 N HA 0.065 4.806 4.740 0.000 0.000 0.174 594 N C -0.069 175.383 175.510 -0.097 0.000 1.048 594 N CA 0.419 53.462 53.050 -0.012 0.000 0.895 594 N CB 0.575 39.086 38.487 0.040 0.000 1.036 594 N HN 0.018 nan 8.380 nan 0.000 0.449 595 R N 0.191 120.583 120.500 -0.180 0.000 2.668 595 R HA 0.240 4.580 4.340 0.000 0.000 0.272 595 R C -1.294 174.597 176.300 -0.683 0.000 1.019 595 R CA -0.497 55.341 56.100 -0.438 0.000 0.894 595 R CB 1.464 31.422 30.300 -0.571 0.000 1.228 595 R HN -0.026 nan 8.270 nan 0.000 0.460 596 Q N 2.774 122.202 119.800 -0.622 0.000 2.288 596 Q HA 0.246 4.586 4.340 0.000 0.000 0.258 596 Q C -1.150 174.456 176.000 -0.657 0.000 0.957 596 Q CA 0.282 55.763 55.803 -0.537 0.000 0.919 596 Q CB 0.882 29.436 28.738 -0.306 0.000 1.185 596 Q HN 0.272 nan 8.270 nan 0.000 0.408 597 F N 1.120 121.017 119.950 -0.087 0.000 2.482 597 F HA 0.210 4.739 4.527 0.004 0.000 0.331 597 F C 0.912 176.774 175.800 0.103 0.000 1.115 597 F CA -0.803 57.233 58.000 0.059 0.000 0.955 597 F CB 1.491 40.589 39.000 0.163 0.000 1.136 597 F HN 0.499 nan 8.300 nan 0.000 0.452 598 D N 1.353 121.888 120.400 0.226 0.000 2.194 598 D HA 0.030 4.671 4.640 0.000 0.000 0.204 598 D C 0.150 176.548 176.300 0.163 0.000 0.964 598 D CA 1.355 55.447 54.000 0.152 0.000 0.846 598 D CB 0.578 41.435 40.800 0.095 0.000 0.962 598 D HN 0.092 nan 8.370 nan 0.000 0.490 599 V N 1.162 121.188 119.914 0.186 0.000 2.760 599 V HA 0.390 4.511 4.120 0.000 0.000 0.309 599 V C -0.447 175.704 176.094 0.093 0.000 1.077 599 V CA -0.749 61.620 62.300 0.116 0.000 0.910 599 V CB 2.947 34.815 31.823 0.075 0.000 1.008 599 V HN -0.122 nan 8.190 nan 0.000 0.424 600 I N 4.680 125.269 120.570 0.032 0.000 2.436 600 I HA 0.522 4.692 4.170 0.000 0.000 0.289 600 I C -0.863 175.225 176.117 -0.047 0.000 1.010 600 I CA -0.462 60.811 61.300 -0.044 0.000 1.098 600 I CB 2.146 40.100 38.000 -0.076 0.000 1.266 600 I HN 0.428 nan 8.210 nan 0.000 0.434 601 I N 6.626 127.158 120.570 -0.062 0.000 2.328 601 I HA 0.340 4.510 4.170 0.000 0.000 0.287 601 I C -0.369 175.711 176.117 -0.060 0.000 1.012 601 I CA -0.400 60.871 61.300 -0.047 0.000 1.195 601 I CB 1.450 39.428 38.000 -0.036 0.000 1.350 601 I HN 0.484 nan 8.210 nan 0.000 0.464 602 M N 6.891 126.459 119.600 -0.053 0.000 2.243 602 M HA 0.348 4.828 4.480 0.000 0.000 0.324 602 M C -0.794 175.482 176.300 -0.040 0.000 1.031 602 M CA -0.354 54.913 55.300 -0.055 0.000 0.949 602 M CB 1.280 33.842 32.600 -0.063 0.000 1.615 602 M HN 0.296 nan 8.290 nan 0.000 0.430 603 D N 5.027 125.405 120.400 -0.037 0.000 2.344 603 D HA 0.131 4.771 4.640 0.000 0.000 0.253 603 D C 1.030 177.314 176.300 -0.027 0.000 1.255 603 D CA -0.036 53.947 54.000 -0.028 0.000 0.894 603 D CB 0.337 41.123 40.800 -0.024 0.000 1.067 603 D HN 0.774 nan 8.370 nan 0.000 0.492 604 I N 0.498 121.054 120.570 -0.024 0.000 3.564 604 I HA -0.018 4.153 4.170 0.000 0.000 0.294 604 I C 1.130 177.236 176.117 -0.018 0.000 1.289 604 I CA 0.240 61.526 61.300 -0.023 0.000 1.325 604 I CB -0.064 37.922 38.000 -0.022 0.000 1.039 604 I HN 0.210 nan 8.210 nan 0.000 0.474 605 Q N 0.928 120.718 119.800 -0.016 0.000 2.360 605 Q HA 0.267 4.608 4.340 0.000 0.000 0.202 605 Q C 0.832 176.824 176.000 -0.012 0.000 0.915 605 Q CA -0.134 55.662 55.803 -0.012 0.000 0.943 605 Q CB 0.396 29.128 28.738 -0.010 0.000 1.064 605 Q HN 0.571 nan 8.270 nan 0.000 0.511 606 M N 2.962 122.552 119.600 -0.016 0.000 2.239 606 M HA 0.135 4.615 4.480 0.000 0.000 0.348 606 M C -2.178 174.113 176.300 -0.014 0.000 1.239 606 M CA -1.448 53.842 55.300 -0.016 0.000 1.114 606 M CB 0.657 33.244 32.600 -0.021 0.000 1.641 606 M HN -0.122 nan 8.290 nan 0.000 0.453 607 P HA 0.169 nan 4.420 nan 0.000 0.284 607 P C 0.364 177.660 177.300 -0.007 0.000 1.258 607 P CA -0.612 62.482 63.100 -0.010 0.000 0.824 607 P CB 1.134 32.830 31.700 -0.008 0.000 1.038 608 V N 0.865 120.775 119.914 -0.006 0.000 2.332 608 V HA -0.157 3.963 4.120 0.000 0.000 0.248 608 V C 1.398 177.492 176.094 -0.001 0.000 1.055 608 V CA 2.154 64.453 62.300 -0.003 0.000 1.038 608 V CB -1.004 30.818 31.823 -0.002 0.000 0.651 608 V HN 0.662 nan 8.190 nan 0.000 0.450 609 M N 0.131 119.730 119.600 -0.001 0.000 2.322 609 M HA 0.563 5.044 4.480 0.000 0.000 0.286 609 M C -1.339 174.960 176.300 -0.002 0.000 1.111 609 M CA -0.996 54.304 55.300 0.000 0.000 0.941 609 M CB 2.206 34.808 32.600 0.003 0.000 1.671 609 M HN 0.156 nan 8.290 nan 0.000 0.470 610 D N 2.723 123.123 120.400 0.000 0.000 2.440 610 D HA 0.471 5.111 4.640 0.000 0.000 0.269 610 D C 1.230 177.530 176.300 -0.000 0.000 1.249 610 D CA 0.098 54.097 54.000 -0.000 0.000 1.055 610 D CB 0.123 40.925 40.800 0.002 0.000 1.104 610 D HN 0.744 nan 8.370 nan 0.000 0.561 611 G N -0.829 107.971 108.800 0.000 0.000 2.433 611 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 611 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 611 G C 1.624 176.523 174.900 -0.001 0.000 1.186 611 G CA 0.596 45.695 45.100 -0.002 0.000 0.779 611 G HN 0.419 nan 8.290 nan 0.000 0.543 612 L N 0.129 121.355 121.223 0.006 0.000 2.083 612 L HA -0.074 4.266 4.340 0.000 0.000 0.209 612 L C 2.952 179.827 176.870 0.008 0.000 1.083 612 L CA 1.302 56.147 54.840 0.009 0.000 0.752 612 L CB -0.361 41.708 42.059 0.018 0.000 0.899 612 L HN 0.328 nan 8.230 nan 0.000 0.433 613 E N -0.119 120.086 120.200 0.008 0.000 2.110 613 E HA -0.204 4.146 4.350 0.000 0.000 0.193 613 E C 2.273 178.877 176.600 0.008 0.000 0.988 613 E CA 1.047 57.452 56.400 0.009 0.000 0.804 613 E CB -0.158 29.547 29.700 0.008 0.000 0.745 613 E HN 0.509 nan 8.360 nan 0.000 0.458 614 A N 0.993 123.814 122.820 0.002 0.000 1.902 614 A HA -0.149 4.171 4.320 0.000 0.000 0.217 614 A C 2.515 180.097 177.584 -0.003 0.000 1.181 614 A CA 1.135 53.170 52.037 -0.003 0.000 0.623 614 A CB -0.739 18.254 19.000 -0.012 0.000 0.818 614 A HN 0.117 nan 8.150 nan 0.000 0.443 615 V N 0.249 120.159 119.914 -0.006 0.000 2.282 615 V HA -0.297 3.823 4.120 0.000 0.000 0.249 615 V C 2.827 178.926 176.094 0.007 0.000 1.057 615 V CA 2.506 64.801 62.300 -0.007 0.000 1.032 615 V CB -0.983 30.832 31.823 -0.014 0.000 0.645 615 V HN 0.594 nan 8.190 nan 0.000 0.447 616 S N -0.563 115.144 115.700 0.013 0.000 2.365 616 S HA -0.229 4.241 4.470 0.000 0.000 0.225 616 S C 1.924 176.546 174.600 0.035 0.000 1.039 616 S CA 1.589 59.803 58.200 0.022 0.000 1.033 616 S CB -0.353 62.859 63.200 0.021 0.000 0.887 616 S HN 0.642 nan 8.310 nan 0.000 0.447 617 E N 0.816 121.037 120.200 0.036 0.000 2.150 617 E HA -0.009 4.341 4.350 0.000 0.000 0.193 617 E C 2.074 178.724 176.600 0.083 0.000 0.985 617 E CA 0.581 57.015 56.400 0.057 0.000 0.814 617 E CB -0.339 29.387 29.700 0.043 0.000 0.752 617 E HN 0.524 nan 8.360 nan 0.000 0.466 618 I N 1.038 121.636 120.570 0.047 0.000 2.179 618 I HA -0.262 3.908 4.170 0.000 0.000 0.242 618 I C 2.488 178.661 176.117 0.094 0.000 1.088 618 I CA 0.947 62.272 61.300 0.043 0.000 1.357 618 I CB -0.144 37.846 38.000 -0.017 0.000 1.051 618 I HN -0.035 nan 8.210 nan 0.000 0.409 619 R N 0.735 121.275 120.500 0.067 0.000 2.081 619 R HA -0.119 4.221 4.340 0.000 0.000 0.235 619 R C 1.962 178.318 176.300 0.094 0.000 1.131 619 R CA 1.179 57.321 56.100 0.070 0.000 0.960 619 R CB -1.268 29.056 30.300 0.041 0.000 0.856 619 R HN 0.413 nan 8.270 nan 0.000 0.436 620 N N 0.493 119.250 118.700 0.094 0.000 2.104 620 N HA -0.195 4.545 4.740 0.000 0.000 0.190 620 N C 1.669 177.264 175.510 0.141 0.000 1.024 620 N CA 1.055 54.161 53.050 0.093 0.000 0.853 620 N CB -0.509 38.025 38.487 0.078 0.000 1.008 620 N HN 0.322 nan 8.380 nan 0.000 0.424 621 Y N 1.864 122.206 120.300 0.070 0.000 2.128 621 Y HA -0.202 4.347 4.550 -0.001 0.000 0.284 621 Y C 2.082 178.071 175.900 0.149 0.000 1.154 621 Y CA 1.752 59.922 58.100 0.116 0.000 1.149 621 Y CB -0.028 38.421 38.460 -0.018 0.000 0.976 621 Y HN 0.156 nan 8.280 nan 0.000 0.505 622 E N -0.250 120.136 120.200 0.309 0.000 2.110 622 E HA -0.236 4.114 4.350 0.000 0.000 0.193 622 E C 2.309 178.971 176.600 0.103 0.000 0.988 622 E CA 0.941 57.471 56.400 0.216 0.000 0.804 622 E CB -0.206 29.585 29.700 0.153 0.000 0.745 622 E HN 0.419 nan 8.360 nan 0.000 0.458 623 R N 0.801 121.346 120.500 0.074 0.000 2.066 623 R HA -0.130 4.210 4.340 0.000 0.000 0.232 623 R C 2.561 178.852 176.300 -0.013 0.000 1.131 623 R CA 2.031 58.148 56.100 0.028 0.000 0.955 623 R CB -0.381 29.932 30.300 0.022 0.000 0.851 623 R HN 0.275 nan 8.270 nan 0.000 0.432 624 T N -1.864 112.665 114.554 -0.042 0.000 2.737 624 T HA -0.138 4.212 4.350 0.000 0.000 0.265 624 T C 1.515 176.073 174.700 -0.236 0.000 1.038 624 T CA 1.561 63.567 62.100 -0.157 0.000 1.144 624 T CB -0.620 68.108 68.868 -0.233 0.000 0.866 624 T HN 0.432 nan 8.240 nan 0.000 0.434 625 H N 1.315 120.227 119.070 -0.264 0.000 2.555 625 H HA 0.282 4.837 4.556 -0.000 0.000 0.269 625 H C 1.132 176.397 175.328 -0.104 0.000 0.988 625 H CA 0.358 56.257 56.048 -0.249 0.000 1.178 625 H CB -0.456 29.014 29.762 -0.488 0.000 1.373 625 H HN 0.436 nan 8.280 nan 0.000 0.588 626 N N 0.815 119.526 118.700 0.018 0.000 2.727 626 N HA -0.180 4.560 4.740 0.000 0.000 0.249 626 N C -0.678 174.865 175.510 0.055 0.000 1.048 626 N CA 0.938 54.004 53.050 0.026 0.000 0.714 626 N CB -1.021 37.467 38.487 0.002 0.000 0.959 626 N HN 0.554 nan 8.380 nan 0.000 0.544 627 T N -2.505 112.103 114.554 0.090 0.000 2.936 627 T HA 0.529 4.880 4.350 0.000 0.000 0.282 627 T C 0.449 175.196 174.700 0.078 0.000 1.003 627 T CA -0.783 61.378 62.100 0.103 0.000 1.005 627 T CB 1.197 70.167 68.868 0.171 0.000 1.097 627 T HN 0.449 nan 8.240 nan 0.000 0.532 628 K N 0.522 120.961 120.400 0.065 0.000 2.485 628 K HA 0.105 4.425 4.320 0.000 0.000 0.277 628 K C 0.154 176.785 176.600 0.051 0.000 0.990 628 K CA -0.588 55.728 56.287 0.048 0.000 0.994 628 K CB 0.557 33.081 32.500 0.040 0.000 0.906 628 K HN 0.646 nan 8.250 nan 0.000 0.488 629 R N 1.973 122.497 120.500 0.040 0.000 2.316 629 R HA 0.176 4.517 4.340 0.000 0.000 0.314 629 R C -0.569 175.747 176.300 0.026 0.000 1.069 629 R CA -0.091 56.030 56.100 0.035 0.000 0.959 629 R CB 0.440 30.756 30.300 0.026 0.000 0.987 629 R HN 0.824 nan 8.270 nan 0.000 0.446 630 A N 3.423 126.255 122.820 0.019 0.000 2.351 630 A HA 0.240 4.560 4.320 0.000 0.000 0.257 630 A C -0.262 177.323 177.584 0.002 0.000 1.087 630 A CA -0.313 51.729 52.037 0.008 0.000 0.798 630 A CB 0.824 19.817 19.000 -0.011 0.000 1.033 630 A HN 0.770 nan 8.150 nan 0.000 0.488 631 S N 0.835 116.538 115.700 0.005 0.000 2.499 631 S HA 0.416 4.886 4.470 0.000 0.000 0.275 631 S C -0.200 174.383 174.600 -0.029 0.000 1.257 631 S CA 0.004 58.199 58.200 -0.007 0.000 1.050 631 S CB -0.042 63.163 63.200 0.009 0.000 0.937 631 S HN 0.454 nan 8.310 nan 0.000 0.490 632 I N 4.307 124.848 120.570 -0.049 0.000 2.362 632 I HA 0.407 4.578 4.170 0.000 0.000 0.289 632 I C -0.549 175.502 176.117 -0.110 0.000 0.994 632 I CA -0.418 60.840 61.300 -0.070 0.000 1.158 632 I CB 1.160 39.119 38.000 -0.068 0.000 1.315 632 I HN 0.435 nan 8.210 nan 0.000 0.451 633 I N 5.814 126.324 120.570 -0.100 0.000 2.339 633 I HA 0.442 4.612 4.170 0.000 0.000 0.290 633 I C 0.448 176.487 176.117 -0.130 0.000 0.994 633 I CA -0.442 60.785 61.300 -0.121 0.000 1.191 633 I CB 1.649 39.609 38.000 -0.067 0.000 1.343 633 I HN 0.589 nan 8.210 nan 0.000 0.458 634 A N 8.147 130.838 122.820 -0.215 0.000 2.328 634 A HA 0.691 5.011 4.320 0.000 0.000 0.284 634 A C -0.206 177.365 177.584 -0.022 0.000 1.160 634 A CA -0.462 51.492 52.037 -0.138 0.000 0.818 634 A CB 0.283 19.150 19.000 -0.222 0.000 1.087 634 A HN 0.771 nan 8.150 nan 0.000 0.504 635 I N 0.149 120.725 120.570 0.010 0.000 2.460 635 I HA 0.874 5.044 4.170 0.000 0.000 0.298 635 I C -0.242 175.910 176.117 0.058 0.000 0.989 635 I CA -0.296 61.028 61.300 0.040 0.000 1.173 635 I CB 2.155 40.166 38.000 0.019 0.000 1.338 635 I HN 0.524 nan 8.210 nan 0.000 0.456 636 T N 2.867 117.463 114.554 0.071 0.000 2.886 636 T HA 0.591 4.941 4.350 0.000 0.000 0.330 636 T C 0.236 174.962 174.700 0.044 0.000 1.488 636 T CA 0.124 62.262 62.100 0.063 0.000 1.054 636 T CB 1.760 70.685 68.868 0.095 0.000 1.348 636 T HN 0.848 nan 8.240 nan 0.000 0.489 637 A N 2.146 124.984 122.820 0.029 0.000 2.081 637 A HA 0.298 4.618 4.320 0.000 0.000 0.214 637 A C 0.607 178.198 177.584 0.012 0.000 1.158 637 A CA 0.453 52.501 52.037 0.019 0.000 0.724 637 A CB -0.288 18.720 19.000 0.014 0.000 0.826 637 A HN 0.784 nan 8.150 nan 0.000 0.463 638 D N 1.395 121.803 120.400 0.013 0.000 2.382 638 D HA 0.280 4.920 4.640 0.000 0.000 0.240 638 D C 0.620 176.910 176.300 -0.016 0.000 1.146 638 D CA 0.674 54.674 54.000 -0.001 0.000 0.897 638 D CB 0.737 41.536 40.800 -0.001 0.000 1.197 638 D HN 0.347 nan 8.370 nan 0.000 0.432 639 T N -1.040 113.498 114.554 -0.028 0.000 2.916 639 T HA 0.317 4.667 4.350 0.000 0.000 0.303 639 T C 0.662 175.313 174.700 -0.083 0.000 1.025 639 T CA -0.512 61.562 62.100 -0.043 0.000 1.142 639 T CB 0.099 68.945 68.868 -0.037 0.000 0.947 639 T HN 0.197 nan 8.240 nan 0.000 0.544 640 I N 3.752 124.254 120.570 -0.113 0.000 2.287 640 I HA 0.204 4.374 4.170 0.000 0.000 0.290 640 I C 0.358 176.367 176.117 -0.179 0.000 1.069 640 I CA -0.656 60.511 61.300 -0.221 0.000 1.237 640 I CB 0.729 38.564 38.000 -0.275 0.000 1.418 640 I HN 0.739 nan 8.210 nan 0.000 0.481 641 D N 2.268 122.569 120.400 -0.165 0.000 2.327 641 D HA -0.016 4.625 4.640 0.000 0.000 0.205 641 D C 0.330 176.562 176.300 -0.112 0.000 0.989 641 D CA 0.319 54.253 54.000 -0.110 0.000 0.873 641 D CB 0.178 40.931 40.800 -0.077 0.000 0.955 641 D HN 0.280 nan 8.370 nan 0.000 0.515 642 D N 0.608 120.909 120.400 -0.164 0.000 2.389 642 D HA 0.104 4.745 4.640 0.000 0.000 0.256 642 D C -0.628 175.569 176.300 -0.172 0.000 1.239 642 D CA -0.603 53.325 54.000 -0.120 0.000 0.925 642 D CB 0.960 41.717 40.800 -0.071 0.000 1.145 642 D HN -0.049 nan 8.370 nan 0.000 0.542 643 D N 2.304 122.643 120.400 -0.102 0.000 2.358 643 D HA 0.030 4.670 4.640 0.000 0.000 0.224 643 D C 0.172 176.554 176.300 0.137 0.000 1.123 643 D CA -0.308 53.682 54.000 -0.016 0.000 0.833 643 D CB -0.071 40.730 40.800 0.003 0.000 0.946 643 D HN 0.177 nan 8.370 nan 0.000 0.505 644 R N 1.707 122.265 120.500 0.095 0.000 2.590 644 R HA 0.241 4.581 4.340 0.000 0.000 0.274 644 R C -1.886 174.503 176.300 0.148 0.000 1.061 644 R CA -1.010 55.149 56.100 0.098 0.000 1.081 644 R CB 0.185 30.521 30.300 0.061 0.000 0.984 644 R HN 0.226 nan 8.270 nan 0.000 0.448 645 P HA 0.184 nan 4.420 nan 0.000 0.274 645 P C -0.395 176.941 177.300 0.060 0.000 1.246 645 P CA -0.251 62.892 63.100 0.072 0.000 0.795 645 P CB 1.241 32.961 31.700 0.033 0.000 1.006 646 G N -1.120 107.704 108.800 0.041 0.000 2.947 646 G HA2 0.458 4.418 3.960 0.000 0.000 0.293 646 G HA3 0.458 4.418 3.960 0.000 0.000 0.293 646 G C 0.555 175.466 174.900 0.019 0.000 1.243 646 G CA 0.028 45.150 45.100 0.036 0.000 0.802 646 G HN 0.381 nan 8.290 nan 0.000 0.560 647 A N -0.717 122.115 122.820 0.020 0.000 1.969 647 A HA 0.097 4.417 4.320 0.000 0.000 0.218 647 A C 1.907 179.496 177.584 0.008 0.000 1.169 647 A CA 2.240 54.286 52.037 0.015 0.000 0.635 647 A CB -0.423 18.588 19.000 0.018 0.000 0.810 647 A HN 0.640 nan 8.150 nan 0.000 0.445 648 E N -0.835 119.369 120.200 0.006 0.000 2.024 648 E HA 0.153 4.503 4.350 0.000 0.000 0.190 648 E C -0.119 176.456 176.600 -0.041 0.000 0.974 648 E CA 0.369 56.764 56.400 -0.008 0.000 0.810 648 E CB -0.029 29.672 29.700 0.002 0.000 0.775 648 E HN 0.490 nan 8.360 nan 0.000 0.453 649 L N 1.045 122.228 121.223 -0.068 0.000 2.346 649 L HA 0.251 4.591 4.340 0.000 0.000 0.274 649 L C 0.319 177.097 176.870 -0.153 0.000 1.007 649 L CA -0.572 54.166 54.840 -0.170 0.000 0.818 649 L CB 1.759 43.606 42.059 -0.354 0.000 1.284 649 L HN 0.008 nan 8.230 nan 0.000 0.424 650 D N 0.130 120.435 120.400 -0.158 0.000 2.338 650 D HA 0.115 4.755 4.640 0.000 0.000 0.208 650 D C 0.350 176.589 176.300 -0.102 0.000 0.997 650 D CA 0.825 54.769 54.000 -0.093 0.000 0.880 650 D CB 1.227 41.993 40.800 -0.057 0.000 0.980 650 D HN 0.431 nan 8.370 nan 0.000 0.509 651 E N -0.773 119.302 120.200 -0.208 0.000 2.437 651 E HA 0.301 4.651 4.350 0.000 0.000 0.280 651 E C -1.600 174.802 176.600 -0.330 0.000 1.044 651 E CA -0.612 55.703 56.400 -0.142 0.000 0.826 651 E CB 1.843 31.517 29.700 -0.043 0.000 1.358 651 E HN -0.098 nan 8.360 nan 0.000 0.459 652 Y N -0.724 119.579 120.300 0.005 0.000 2.462 652 Y HA 0.568 5.115 4.550 -0.005 0.000 0.346 652 Y C -0.217 175.685 175.900 0.003 0.000 0.976 652 Y CA -0.801 57.301 58.100 0.003 0.000 1.044 652 Y CB 2.139 40.601 38.460 0.003 0.000 1.230 652 Y HN 0.067 nan 8.280 nan 0.000 0.455 653 V N 2.417 122.420 119.914 0.148 0.000 2.577 653 V HA 0.400 4.521 4.120 0.000 0.000 0.303 653 V C -0.598 175.545 176.094 0.083 0.000 1.042 653 V CA -1.110 61.243 62.300 0.089 0.000 0.872 653 V CB 1.882 33.732 31.823 0.045 0.000 0.998 653 V HN 0.859 nan 8.190 nan 0.000 0.423 654 S N 4.111 119.849 115.700 0.063 0.000 2.601 654 S HA 0.569 5.040 4.470 0.000 0.000 0.271 654 S C -0.356 174.264 174.600 0.033 0.000 1.305 654 S CA -0.862 57.366 58.200 0.047 0.000 1.022 654 S CB 0.990 64.208 63.200 0.030 0.000 0.940 654 S HN 0.646 nan 8.310 nan 0.000 0.525 655 K N 1.798 122.214 120.400 0.028 0.000 2.144 655 K HA 0.407 4.727 4.320 0.000 0.000 0.270 655 K C -2.304 174.305 176.600 0.015 0.000 1.005 655 K CA -1.777 54.521 56.287 0.019 0.000 0.932 655 K CB 0.141 32.652 32.500 0.018 0.000 1.021 655 K HN 0.536 nan 8.250 nan 0.000 0.462 656 P HA 0.053 nan 4.420 nan 0.000 0.271 656 P C -0.565 176.741 177.300 0.011 0.000 1.216 656 P CA -0.131 62.976 63.100 0.010 0.000 0.776 656 P CB 0.513 32.217 31.700 0.008 0.000 0.881 657 L N 2.890 124.120 121.223 0.011 0.000 2.462 657 L HA 0.095 4.435 4.340 0.000 0.000 0.272 657 L C 1.211 178.086 176.870 0.009 0.000 1.166 657 L CA -0.074 54.772 54.840 0.011 0.000 0.880 657 L CB -0.247 41.816 42.059 0.008 0.000 1.142 657 L HN 0.453 nan 8.230 nan 0.000 0.473 658 N N 5.631 124.337 118.700 0.010 0.000 2.437 658 N HA 0.189 4.930 4.740 0.000 0.000 0.243 658 N C -1.911 173.603 175.510 0.007 0.000 1.041 658 N CA -2.080 50.975 53.050 0.008 0.000 0.940 658 N CB 1.591 40.084 38.487 0.010 0.000 1.133 658 N HN 0.195 nan 8.380 nan 0.000 0.506 659 P HA -0.147 nan 4.420 nan 0.000 0.216 659 P C 0.895 178.197 177.300 0.004 0.000 1.157 659 P CA 1.233 64.334 63.100 0.003 0.000 0.880 659 P CB 0.369 32.070 31.700 0.002 0.000 0.791 660 N N -0.732 117.971 118.700 0.005 0.000 2.069 660 N HA -0.195 4.545 4.740 0.000 0.000 0.191 660 N C 1.864 177.379 175.510 0.008 0.000 1.031 660 N CA 1.149 54.203 53.050 0.006 0.000 0.852 660 N CB -0.768 37.723 38.487 0.006 0.000 1.018 660 N HN 0.325 nan 8.380 nan 0.000 0.423 661 Q N 0.273 120.079 119.800 0.010 0.000 2.050 661 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 661 Q C 2.087 178.094 176.000 0.013 0.000 0.980 661 Q CA 1.025 56.836 55.803 0.013 0.000 0.840 661 Q CB -0.113 28.635 28.738 0.016 0.000 0.898 661 Q HN 0.172 nan 8.270 nan 0.000 0.424 662 L N 1.037 122.266 121.223 0.010 0.000 2.042 662 L HA -0.194 4.146 4.340 0.000 0.000 0.210 662 L C 2.341 179.213 176.870 0.004 0.000 1.076 662 L CA 1.787 56.631 54.840 0.006 0.000 0.749 662 L CB -0.438 41.623 42.059 0.003 0.000 0.893 662 L HN 0.135 nan 8.230 nan 0.000 0.432 663 R N -0.616 119.886 120.500 0.003 0.000 2.073 663 R HA -0.172 4.168 4.340 0.000 0.000 0.234 663 R C 1.959 178.265 176.300 0.009 0.000 1.134 663 R CA 1.667 57.769 56.100 0.003 0.000 0.952 663 R CB -0.469 29.833 30.300 0.003 0.000 0.850 663 R HN 0.435 nan 8.270 nan 0.000 0.433 664 D N -0.145 120.262 120.400 0.012 0.000 2.104 664 D HA -0.130 4.510 4.640 0.000 0.000 0.194 664 D C 1.934 178.246 176.300 0.019 0.000 0.994 664 D CA 1.056 55.066 54.000 0.016 0.000 0.830 664 D CB -0.199 40.610 40.800 0.015 0.000 0.959 664 D HN -0.019 nan 8.370 nan 0.000 0.452 665 V N 0.338 120.262 119.914 0.017 0.000 2.343 665 V HA -0.197 3.923 4.120 0.000 0.000 0.247 665 V C 2.609 178.713 176.094 0.018 0.000 1.051 665 V CA 1.006 63.316 62.300 0.017 0.000 1.036 665 V CB -0.426 31.406 31.823 0.016 0.000 0.654 665 V HN 0.065 nan 8.190 nan 0.000 0.451 666 V N -0.196 119.725 119.914 0.012 0.000 2.343 666 V HA -0.259 3.862 4.120 0.000 0.000 0.247 666 V C 2.278 178.398 176.094 0.043 0.000 1.051 666 V CA 2.034 64.341 62.300 0.012 0.000 1.036 666 V CB -0.505 31.312 31.823 -0.009 0.000 0.654 666 V HN 0.449 nan 8.190 nan 0.000 0.451 667 L N -0.582 120.668 121.223 0.045 0.000 2.141 667 L HA -0.127 4.214 4.340 0.000 0.000 0.209 667 L C 2.559 179.479 176.870 0.083 0.000 1.094 667 L CA 1.619 56.508 54.840 0.082 0.000 0.763 667 L CB -0.832 41.261 42.059 0.057 0.000 0.908 667 L HN 0.357 nan 8.230 nan 0.000 0.437 668 T N -1.265 113.319 114.554 0.050 0.000 2.812 668 T HA -0.163 4.187 4.350 0.000 0.000 0.264 668 T C 2.053 176.774 174.700 0.036 0.000 1.042 668 T CA 1.336 63.456 62.100 0.034 0.000 1.140 668 T CB -0.330 68.552 68.868 0.023 0.000 0.870 668 T HN 0.373 nan 8.240 nan 0.000 0.445 669 C N 0.868 120.195 119.300 0.045 0.000 2.429 669 C HA -0.084 4.376 4.460 0.000 0.000 0.277 669 C C 2.641 177.675 174.990 0.074 0.000 1.262 669 C CA 0.777 59.821 59.018 0.042 0.000 1.733 669 C CB -1.204 26.556 27.740 0.032 0.000 2.010 669 C HN 0.659 nan 8.230 nan 0.000 0.483 670 H N 2.050 121.114 119.070 -0.009 0.000 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