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 1s7m_1_C DATA FIRST_RESID 550 DATA SEQUENCE KTEINKDGLT ITPANGAGAN NANTISVTKD GISAGGQSVK NVVSGLKKFG DATA SEQUENCE DANFDPLTSS ADNLTKQNDD AYKGLTNLDE KGTDKQTPVV ADNTAATVGD DATA SEQUENCE LRGLGWVISA DKTTGGSTEY HDQVRNANEV KFKSGNGINV SGKTVNGRRE DATA SEQUENCE ITFELAK 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 550 K HA 0.000 nan 4.320 nan 0.000 0.191 550 K C 0.000 176.600 176.600 0.001 0.000 0.988 550 K CA 0.000 56.288 56.287 0.001 0.000 0.838 550 K CB 0.000 32.501 32.500 0.001 0.000 1.064 551 T N 2.946 117.500 114.554 0.001 0.000 2.767 551 T HA 0.354 4.706 4.350 0.003 0.000 0.284 551 T C -0.903 173.797 174.700 0.001 0.000 0.973 551 T CA -0.397 61.704 62.100 0.001 0.000 0.996 551 T CB 1.274 70.143 68.868 0.001 0.000 0.927 551 T HN 0.429 nan 8.240 nan 0.000 0.456 552 E N 2.637 122.837 120.200 0.001 0.000 2.272 552 E HA 0.567 4.919 4.350 0.003 0.000 0.269 552 E C -0.782 175.818 176.600 0.001 0.000 0.877 552 E CA -0.675 55.725 56.400 0.001 0.000 0.755 552 E CB 2.264 31.964 29.700 0.001 0.000 1.192 552 E HN 0.491 nan 8.360 nan 0.000 0.422 553 I N 2.345 122.915 120.570 0.000 0.000 2.569 553 I HA 0.465 4.637 4.170 0.003 0.000 0.296 553 I C -0.430 175.687 176.117 0.000 0.000 1.028 553 I CA -0.908 60.392 61.300 0.000 0.000 1.082 553 I CB 1.685 39.685 38.000 0.000 0.000 1.264 553 I HN 0.610 nan 8.210 nan 0.000 0.429 554 N N 2.997 121.697 118.700 0.000 0.000 3.277 554 N HA 0.236 4.978 4.740 0.003 0.000 0.278 554 N C 0.011 175.521 175.510 0.000 0.000 1.544 554 N CA -1.060 51.991 53.050 0.000 0.000 0.869 554 N CB 0.596 39.084 38.487 0.000 0.000 1.584 554 N HN 0.531 nan 8.380 nan 0.000 0.564 555 K N -1.442 118.958 120.400 0.000 0.000 2.281 555 K HA -0.100 4.222 4.320 0.003 0.000 0.203 555 K C -0.256 176.344 176.600 0.000 0.000 1.046 555 K CA 1.659 57.946 56.287 0.000 0.000 0.938 555 K CB -0.282 32.218 32.500 0.000 0.000 0.737 555 K HN 0.448 nan 8.250 nan 0.000 0.458 556 D N 0.684 121.085 120.400 0.000 0.000 2.350 556 D HA 0.133 4.775 4.640 0.003 0.000 0.213 556 D C 0.905 177.205 176.300 0.000 0.000 1.031 556 D CA 1.012 55.013 54.000 0.000 0.000 0.861 556 D CB 0.970 41.770 40.800 0.000 0.000 0.926 556 D HN 0.515 nan 8.370 nan 0.000 0.520 557 G N 0.362 109.162 108.800 0.000 0.000 2.302 557 G HA2 0.101 4.063 3.960 0.003 0.000 0.276 557 G HA3 0.101 4.063 3.960 0.003 0.000 0.276 557 G C -1.992 172.908 174.900 0.000 0.000 1.316 557 G CA -0.687 44.413 45.100 0.000 0.000 0.988 557 G HN 0.145 nan 8.290 nan 0.000 0.479 558 L N -0.010 121.213 121.223 0.000 0.000 2.346 558 L HA 0.932 5.274 4.340 0.003 0.000 0.274 558 L C -0.175 176.695 176.870 0.001 0.000 1.007 558 L CA -0.116 54.724 54.840 0.001 0.000 0.818 558 L CB 2.336 44.395 42.059 0.000 0.000 1.284 558 L HN 0.843 nan 8.230 nan 0.000 0.424 559 T N 5.819 120.373 114.554 0.001 0.000 2.916 559 T HA 0.613 4.965 4.350 0.003 0.000 0.298 559 T C -0.690 174.011 174.700 0.001 0.000 1.031 559 T CA -0.192 61.909 62.100 0.001 0.000 0.993 559 T CB 1.205 70.073 68.868 0.001 0.000 1.045 559 T HN 0.476 nan 8.240 nan 0.000 0.454 560 I N 2.595 123.166 120.570 0.001 0.000 2.410 560 I HA 0.349 4.521 4.170 0.003 0.000 0.286 560 I C -0.100 176.018 176.117 0.001 0.000 1.009 560 I CA -0.666 60.635 61.300 0.001 0.000 1.111 560 I CB 1.911 39.912 38.000 0.001 0.000 1.262 560 I HN 0.495 nan 8.210 nan 0.000 0.443 561 T N 6.921 121.476 114.554 0.001 0.000 2.756 561 T HA 0.350 4.702 4.350 0.003 0.000 0.290 561 T C -2.350 172.351 174.700 0.001 0.000 0.985 561 T CA -1.290 60.811 62.100 0.001 0.000 0.955 561 T CB 1.176 70.044 68.868 0.001 0.000 0.930 561 T HN 0.254 nan 8.240 nan 0.000 0.451 562 P HA 0.098 nan 4.420 nan 0.000 0.267 562 P C 0.834 178.135 177.300 0.001 0.000 1.201 562 P CA -0.146 62.955 63.100 0.001 0.000 0.775 562 P CB 0.422 32.123 31.700 0.002 0.000 0.854 563 A N 2.981 125.802 122.820 0.001 0.000 1.985 563 A HA -0.309 4.013 4.320 0.003 0.000 0.223 563 A C 1.861 179.445 177.584 0.001 0.000 1.189 563 A CA 2.243 54.281 52.037 0.001 0.000 0.658 563 A CB -0.990 18.011 19.000 0.001 0.000 0.820 563 A HN 0.585 nan 8.150 nan 0.000 0.464 564 N N -1.005 117.696 118.700 0.001 0.000 2.305 564 N HA 0.265 5.007 4.740 0.003 0.000 0.179 564 N C 0.896 176.406 175.510 0.001 0.000 1.019 564 N CA 1.332 54.382 53.050 0.001 0.000 0.869 564 N CB 0.121 38.609 38.487 0.001 0.000 1.000 564 N HN 0.634 nan 8.380 nan 0.000 0.431 565 G N -1.476 107.325 108.800 0.001 0.000 2.325 565 G HA2 0.407 4.369 3.960 0.003 0.000 0.297 565 G HA3 0.407 4.369 3.960 0.003 0.000 0.297 565 G C -0.318 174.582 174.900 0.002 0.000 1.448 565 G CA -0.087 45.014 45.100 0.001 0.000 0.838 565 G HN 0.134 nan 8.290 nan 0.000 0.579 566 A N -0.691 122.130 122.820 0.001 0.000 2.168 566 A HA 0.543 4.865 4.320 0.003 0.000 0.215 566 A C 1.923 179.508 177.584 0.002 0.000 1.152 566 A CA 1.899 53.937 52.037 0.002 0.000 0.716 566 A CB -0.976 18.025 19.000 0.001 0.000 0.794 566 A HN 2.875 nan 8.150 nan 0.000 0.465 567 G N -1.671 107.130 108.800 0.002 0.000 2.880 567 G HA2 0.239 4.201 3.960 0.003 0.000 0.617 567 G HA3 0.239 4.201 3.960 0.003 0.000 0.617 567 G C 0.205 175.106 174.900 0.002 0.000 1.493 567 G CA -0.300 44.801 45.100 0.002 0.000 0.916 567 G HN 1.753 nan 8.290 nan 0.000 0.553 568 A N 0.468 123.289 122.820 0.002 0.000 2.545 568 A HA 0.482 4.804 4.320 0.003 0.000 0.253 568 A C 1.306 178.892 177.584 0.002 0.000 1.074 568 A CA 1.540 53.578 52.037 0.002 0.000 0.760 568 A CB -0.486 18.516 19.000 0.002 0.000 1.005 568 A HN 2.397 nan 8.150 nan 0.000 0.506 569 N N 1.399 120.101 118.700 0.002 0.000 2.714 569 N HA -0.205 4.537 4.740 0.003 0.000 0.250 569 N C 0.184 175.696 175.510 0.002 0.000 1.117 569 N CA 1.255 54.306 53.050 0.002 0.000 0.719 569 N CB -1.063 37.425 38.487 0.002 0.000 1.081 569 N HN 0.835 nan 8.380 nan 0.000 0.557 570 N N -3.425 115.276 118.700 0.002 0.000 2.753 570 N HA -0.271 4.471 4.740 0.003 0.000 0.251 570 N C 0.957 176.468 175.510 0.002 0.000 1.097 570 N CA 1.050 54.101 53.050 0.002 0.000 0.786 570 N CB -1.427 37.062 38.487 0.002 0.000 1.137 570 N HN 0.632 nan 8.380 nan 0.000 0.566 571 A N 0.306 123.128 122.820 0.002 0.000 2.019 571 A HA -0.089 4.233 4.320 0.003 0.000 0.219 571 A C 1.795 179.381 177.584 0.003 0.000 1.164 571 A CA 1.249 53.288 52.037 0.003 0.000 0.644 571 A CB -0.093 18.909 19.000 0.003 0.000 0.805 571 A HN 0.385 nan 8.150 nan 0.000 0.449 572 N N -0.128 118.573 118.700 0.002 0.000 2.383 572 N HA 0.007 4.749 4.740 0.003 0.000 0.192 572 N C -0.359 175.153 175.510 0.002 0.000 1.141 572 N CA 0.344 53.396 53.050 0.002 0.000 0.851 572 N CB 0.161 38.649 38.487 0.002 0.000 0.976 572 N HN 0.248 nan 8.380 nan 0.000 0.465 573 T N 1.516 116.071 114.554 0.002 0.000 2.806 573 T HA 0.388 4.740 4.350 0.003 0.000 0.290 573 T C 0.300 175.001 174.700 0.002 0.000 0.966 573 T CA -0.264 61.837 62.100 0.002 0.000 1.060 573 T CB 1.102 69.971 68.868 0.002 0.000 0.927 573 T HN -0.107 nan 8.240 nan 0.000 0.485 574 I N 4.028 124.599 120.570 0.002 0.000 2.315 574 I HA 0.432 4.604 4.170 0.003 0.000 0.291 574 I C 0.435 176.553 176.117 0.001 0.000 1.006 574 I CA 0.163 61.465 61.300 0.002 0.000 1.265 574 I CB 1.034 39.035 38.000 0.002 0.000 1.387 574 I HN 0.692 nan 8.210 nan 0.000 0.475 575 S N 4.495 120.196 115.700 0.001 0.000 2.596 575 S HA 0.830 5.302 4.470 0.003 0.000 0.270 575 S C -1.192 173.408 174.600 0.001 0.000 1.155 575 S CA -0.823 57.378 58.200 0.001 0.000 0.827 575 S CB 2.000 65.200 63.200 0.001 0.000 1.130 575 S HN 0.166 nan 8.310 nan 0.000 0.467 576 V N 2.082 121.997 119.914 0.001 0.000 2.439 576 V HA 0.716 4.838 4.120 0.003 0.000 0.277 576 V C 0.083 176.178 176.094 0.001 0.000 1.008 576 V CA 0.243 62.543 62.300 0.001 0.000 0.846 576 V CB 0.509 32.333 31.823 0.001 0.000 1.031 576 V HN 1.296 nan 8.190 nan 0.000 0.441 577 T N 0.606 115.160 114.554 0.001 0.000 2.716 577 T HA 0.428 4.780 4.350 0.003 0.000 0.286 577 T C 0.940 175.640 174.700 0.001 0.000 1.052 577 T CA -0.233 61.868 62.100 0.001 0.000 1.024 577 T CB 1.916 70.785 68.868 0.001 0.000 1.349 577 T HN 0.536 nan 8.240 nan 0.000 0.525 578 K N -0.108 120.293 120.400 0.001 0.000 2.360 578 K HA -0.063 4.259 4.320 0.003 0.000 0.201 578 K C 0.607 177.207 176.600 0.001 0.000 1.046 578 K CA 1.535 57.822 56.287 0.001 0.000 0.945 578 K CB -0.292 32.209 32.500 0.000 0.000 0.750 578 K HN 0.450 nan 8.250 nan 0.000 0.464 579 D N 0.892 121.292 120.400 0.001 0.000 2.339 579 D HA 0.129 4.771 4.640 0.003 0.000 0.217 579 D C 0.915 177.216 176.300 0.001 0.000 1.050 579 D CA 0.919 54.920 54.000 0.001 0.000 0.856 579 D CB 0.868 41.669 40.800 0.001 0.000 0.922 579 D HN 0.515 nan 8.370 nan 0.000 0.518 580 G N 0.547 109.348 108.800 0.001 0.000 2.384 580 G HA2 -0.124 3.838 3.960 0.003 0.000 0.200 580 G HA3 -0.124 3.838 3.960 0.003 0.000 0.200 580 G C -0.960 173.941 174.900 0.001 0.000 1.205 580 G CA -0.750 44.350 45.100 0.001 0.000 1.116 580 G HN 0.140 nan 8.290 nan 0.000 0.547 581 I N 0.506 121.077 120.570 0.002 0.000 2.689 581 I HA 0.656 4.828 4.170 0.003 0.000 0.299 581 I C -0.037 176.082 176.117 0.002 0.000 1.059 581 I CA -0.842 60.459 61.300 0.002 0.000 1.055 581 I CB 2.258 40.259 38.000 0.002 0.000 1.243 581 I HN 0.673 nan 8.210 nan 0.000 0.425 582 S N 2.941 118.642 115.700 0.002 0.000 2.557 582 S HA 0.695 5.167 4.470 0.003 0.000 0.291 582 S C 0.092 174.693 174.600 0.002 0.000 1.116 582 S CA -0.287 57.915 58.200 0.002 0.000 0.992 582 S CB 1.816 65.017 63.200 0.002 0.000 1.028 582 S HN 0.724 nan 8.310 nan 0.000 0.484 583 A N 2.890 125.711 122.820 0.003 0.000 2.308 583 A HA 0.564 4.886 4.320 0.003 0.000 0.217 583 A C 1.409 178.995 177.584 0.003 0.000 1.216 583 A CA 0.260 52.299 52.037 0.003 0.000 0.864 583 A CB -0.942 18.059 19.000 0.003 0.000 0.902 583 A HN 2.083 nan 8.150 nan 0.000 0.499 584 G N -0.828 107.974 108.800 0.003 0.000 2.356 584 G HA2 0.114 4.076 3.960 0.003 0.000 0.296 584 G HA3 0.114 4.076 3.960 0.003 0.000 0.296 584 G C 1.446 176.348 174.900 0.003 0.000 1.022 584 G CA 0.876 45.978 45.100 0.003 0.000 0.961 584 G HN 2.050 nan 8.290 nan 0.000 0.510 585 G N -2.283 106.519 108.800 0.003 0.000 2.184 585 G HA2 -0.266 3.696 3.960 0.003 0.000 0.264 585 G HA3 -0.266 3.696 3.960 0.003 0.000 0.264 585 G C 0.640 175.542 174.900 0.003 0.000 0.975 585 G CA 1.498 46.600 45.100 0.003 0.000 0.642 585 G HN 0.960 nan 8.290 nan 0.000 0.536 586 Q N -0.195 119.607 119.800 0.003 0.000 2.386 586 Q HA 0.772 5.114 4.340 0.003 0.000 0.172 586 Q C 0.308 176.310 176.000 0.003 0.000 1.009 586 Q CA -0.145 55.660 55.803 0.003 0.000 1.039 586 Q CB 0.770 29.510 28.738 0.003 0.000 1.544 586 Q HN 0.284 nan 8.270 nan 0.000 0.515 587 S N -0.663 115.038 115.700 0.003 0.000 2.677 587 S HA 0.567 5.039 4.470 0.003 0.000 0.304 587 S C -0.849 173.753 174.600 0.003 0.000 1.108 587 S CA -0.683 57.520 58.200 0.004 0.000 0.944 587 S CB 1.757 64.960 63.200 0.004 0.000 1.127 587 S HN 0.265 nan 8.310 nan 0.000 0.511 588 V N 2.615 122.531 119.914 0.003 0.000 2.328 588 V HA 0.379 4.501 4.120 0.003 0.000 0.278 588 V C -0.010 176.086 176.094 0.003 0.000 1.021 588 V CA -0.385 61.917 62.300 0.003 0.000 0.838 588 V CB 0.651 32.475 31.823 0.003 0.000 0.999 588 V HN 0.676 nan 8.190 nan 0.000 0.447 589 K N 2.972 123.374 120.400 0.002 0.000 2.245 589 K HA 0.499 4.821 4.320 0.003 0.000 0.234 589 K C 0.225 176.826 176.600 0.002 0.000 1.021 589 K CA -0.942 55.347 56.287 0.002 0.000 0.898 589 K CB 0.656 33.157 32.500 0.002 0.000 1.163 589 K HN 0.567 nan 8.250 nan 0.000 0.459 590 N N 0.047 118.748 118.700 0.002 0.000 2.725 590 N HA -0.169 4.573 4.740 0.003 0.000 0.251 590 N C -1.061 174.450 175.510 0.001 0.000 1.031 590 N CA 0.612 53.663 53.050 0.001 0.000 0.720 590 N CB -1.149 37.339 38.487 0.001 0.000 0.930 590 N HN 0.326 nan 8.380 nan 0.000 0.543 591 V N -0.427 119.487 119.914 0.001 0.000 2.680 591 V HA 0.807 4.929 4.120 0.003 0.000 0.309 591 V C -0.191 175.904 176.094 0.000 0.000 1.052 591 V CA -0.643 61.657 62.300 0.000 0.000 0.908 591 V CB 2.343 34.166 31.823 0.001 0.000 1.001 591 V HN 0.140 nan 8.190 nan 0.000 0.431 592 V N 3.274 123.187 119.914 -0.001 0.000 3.001 592 V HA 0.738 4.860 4.120 0.003 0.000 0.314 592 V C 0.554 176.646 176.094 -0.003 0.000 1.099 592 V CA 0.316 62.615 62.300 -0.002 0.000 0.989 592 V CB 1.534 33.355 31.823 -0.003 0.000 1.040 592 V HN 1.076 nan 8.190 nan 0.000 0.434 593 S N 0.347 116.045 115.700 -0.004 0.000 2.503 593 S HA 0.433 4.905 4.470 0.003 0.000 0.215 593 S C 1.582 176.176 174.600 -0.009 0.000 1.003 593 S CA 0.866 59.062 58.200 -0.006 0.000 0.910 593 S CB 0.459 63.657 63.200 -0.005 0.000 0.790 593 S HN 2.715 nan 8.310 nan 0.000 0.514 594 G N 0.973 109.767 108.800 -0.011 0.000 2.194 594 G HA2 -0.193 3.769 3.960 0.003 0.000 0.236 594 G HA3 -0.193 3.769 3.960 0.003 0.000 0.236 594 G C -0.046 174.842 174.900 -0.020 0.000 0.987 594 G CA 0.025 45.116 45.100 -0.015 0.000 0.635 594 G HN 0.496 nan 8.290 nan 0.000 0.520 595 L N 0.645 121.855 121.223 -0.022 0.000 2.439 595 L HA 0.478 4.820 4.340 0.003 0.000 0.269 595 L C 0.876 177.723 176.870 -0.038 0.000 1.179 595 L CA 0.053 54.872 54.840 -0.035 0.000 0.828 595 L CB 0.752 42.791 42.059 -0.033 0.000 1.106 595 L HN 0.125 nan 8.230 nan 0.000 0.467 596 K N 2.016 122.380 120.400 -0.060 0.000 2.258 596 K HA 0.524 4.846 4.320 0.003 0.000 0.236 596 K C -0.933 175.602 176.600 -0.108 0.000 1.008 596 K CA -1.147 55.107 56.287 -0.055 0.000 0.869 596 K CB 1.366 33.852 32.500 -0.022 0.000 1.171 596 K HN 0.230 nan 8.250 nan 0.000 0.447 597 K N 1.043 121.400 120.400 -0.072 0.000 2.123 597 K HA 0.332 4.654 4.320 0.003 0.000 0.259 597 K C -0.308 176.249 176.600 -0.072 0.000 0.960 597 K CA -0.502 55.746 56.287 -0.065 0.000 0.872 597 K CB 0.511 33.017 32.500 0.011 0.000 1.079 597 K HN 0.410 nan 8.250 nan 0.000 0.440 598 F N 0.389 120.349 119.950 0.016 0.000 2.572 598 F HA 0.118 4.647 4.527 0.004 0.000 0.370 598 F C 1.758 177.531 175.800 -0.046 0.000 1.103 598 F CA 1.873 59.851 58.000 -0.037 0.000 1.286 598 F CB 0.411 39.403 39.000 -0.013 0.000 1.105 598 F HN 0.859 nan 8.300 nan 0.000 0.583 599 G N 1.574 110.434 108.800 0.100 0.000 2.213 599 G HA2 -0.256 3.706 3.960 0.003 0.000 0.236 599 G HA3 -0.256 3.706 3.960 0.003 0.000 0.236 599 G C -0.118 174.800 174.900 0.031 0.000 0.991 599 G CA -0.272 44.851 45.100 0.038 0.000 0.629 599 G HN 0.561 nan 8.290 nan 0.000 0.517 600 D N 0.452 120.876 120.400 0.041 0.000 2.423 600 D HA 0.522 5.164 4.640 0.003 0.000 0.238 600 D C 1.671 178.016 176.300 0.075 0.000 1.142 600 D CA 0.666 54.696 54.000 0.050 0.000 0.884 600 D CB 0.895 41.722 40.800 0.046 0.000 1.199 600 D HN 0.467 nan 8.370 nan 0.000 0.438 601 A N 2.961 125.818 122.820 0.062 0.000 1.917 601 A HA -0.234 4.088 4.320 0.003 0.000 0.219 601 A C 1.240 178.877 177.584 0.089 0.000 1.182 601 A CA 1.439 53.516 52.037 0.066 0.000 0.633 601 A CB -0.378 18.648 19.000 0.043 0.000 0.819 601 A HN 0.586 nan 8.150 nan 0.000 0.448 602 N N -1.007 117.744 118.700 0.086 0.000 2.758 602 N HA 0.309 5.051 4.740 0.003 0.000 0.293 602 N C -0.629 174.940 175.510 0.097 0.000 1.273 602 N CA -0.256 52.839 53.050 0.074 0.000 1.022 602 N CB -0.168 38.338 38.487 0.032 0.000 1.334 602 N HN 0.447 nan 8.380 nan 0.000 0.519 603 F N 0.966 120.916 119.950 -0.001 0.000 2.443 603 F HA 0.166 4.695 4.527 0.004 0.000 0.353 603 F C 0.414 176.216 175.800 0.003 0.000 1.101 603 F CA -0.760 57.239 58.000 -0.000 0.000 1.226 603 F CB 0.678 39.687 39.000 0.015 0.000 1.140 603 F HN 0.056 nan 8.300 nan 0.000 0.557 604 D N 8.505 128.529 120.400 -0.626 0.000 2.456 604 D HA 0.249 4.891 4.640 0.003 0.000 0.219 604 D C -1.735 174.292 176.300 -0.455 0.000 1.126 604 D CA -2.576 51.195 54.000 -0.381 0.000 0.890 604 D CB 1.209 41.829 40.800 -0.299 0.000 1.025 604 D HN 0.264 nan 8.370 nan 0.000 0.511 605 P HA -0.103 nan 4.420 nan 0.000 0.223 605 P C 1.726 179.042 177.300 0.025 0.000 1.151 605 P CA 0.462 63.645 63.100 0.138 0.000 0.787 605 P CB 0.508 32.343 31.700 0.224 0.000 0.788 606 L N 0.160 121.365 121.223 -0.030 0.000 2.083 606 L HA -0.089 4.253 4.340 0.003 0.000 0.209 606 L C 2.241 179.085 176.870 -0.043 0.000 1.083 606 L CA 2.240 57.063 54.840 -0.027 0.000 0.752 606 L CB -1.469 40.571 42.059 -0.032 0.000 0.899 606 L HN 0.154 nan 8.230 nan 0.000 0.433 607 T N -4.973 109.525 114.554 -0.093 0.000 3.145 607 T HA 0.094 4.446 4.350 0.003 0.000 0.255 607 T C 0.714 175.369 174.700 -0.074 0.000 1.039 607 T CA -0.233 61.816 62.100 -0.085 0.000 0.928 607 T CB 0.258 69.059 68.868 -0.111 0.000 1.029 607 T HN 0.073 nan 8.240 nan 0.000 0.554 608 S N 2.115 117.786 115.700 -0.048 0.000 2.610 608 S HA 0.547 5.019 4.470 0.003 0.000 0.273 608 S C 0.536 175.181 174.600 0.075 0.000 1.274 608 S CA -0.583 57.645 58.200 0.047 0.000 1.023 608 S CB 0.774 64.108 63.200 0.223 0.000 0.962 608 S HN 0.703 nan 8.310 nan 0.000 0.523 609 S N 2.784 118.540 115.700 0.094 0.000 2.632 609 S HA 0.586 5.058 4.470 0.003 0.000 0.267 609 S C 1.304 175.948 174.600 0.073 0.000 1.276 609 S CA -0.303 57.937 58.200 0.066 0.000 0.998 609 S CB 0.989 64.226 63.200 0.061 0.000 0.953 609 S HN 1.011 nan 8.310 nan 0.000 0.547 610 A N 0.736 123.580 122.820 0.039 0.000 1.930 610 A HA -0.069 4.253 4.320 0.003 0.000 0.217 610 A C 1.768 179.350 177.584 -0.004 0.000 1.175 610 A CA 1.902 53.951 52.037 0.021 0.000 0.627 610 A CB -1.369 17.633 19.000 0.004 0.000 0.815 610 A HN 1.006 nan 8.150 nan 0.000 0.443 611 D N -0.394 120.002 120.400 -0.007 0.000 2.097 611 D HA -0.186 4.456 4.640 0.003 0.000 0.195 611 D C 1.900 178.161 176.300 -0.066 0.000 0.989 611 D CA 1.573 55.542 54.000 -0.052 0.000 0.827 611 D CB -0.289 40.493 40.800 -0.030 0.000 0.966 611 D HN 0.507 nan 8.370 nan 0.000 0.456 612 N N -0.578 118.154 118.700 0.054 0.000 2.166 612 N HA -0.151 4.591 4.740 0.003 0.000 0.186 612 N C 1.871 177.442 175.510 0.101 0.000 1.019 612 N CA 0.572 53.730 53.050 0.180 0.000 0.856 612 N CB -0.086 38.589 38.487 0.313 0.000 0.993 612 N HN 0.189 nan 8.380 nan 0.000 0.426 613 L N 1.378 122.656 121.223 0.091 0.000 2.056 613 L HA -0.072 4.270 4.340 0.003 0.000 0.207 613 L C 2.180 178.963 176.870 -0.146 0.000 1.078 613 L CA 1.656 56.498 54.840 0.004 0.000 0.749 613 L CB -1.079 41.044 42.059 0.106 0.000 0.901 613 L HN 0.065 nan 8.230 nan 0.000 0.433 614 T N -0.360 114.102 114.554 -0.154 0.000 2.684 614 T HA -0.222 4.130 4.350 0.003 0.000 0.267 614 T C 1.891 176.359 174.700 -0.386 0.000 1.036 614 T CA 1.889 63.855 62.100 -0.224 0.000 1.148 614 T CB -0.166 68.574 68.868 -0.215 0.000 0.863 614 T HN 0.335 nan 8.240 nan 0.000 0.436 615 K N 0.596 120.642 120.400 -0.589 0.000 2.097 615 K HA -0.104 4.218 4.320 0.003 0.000 0.205 615 K C 2.530 178.731 176.600 -0.666 0.000 1.050 615 K CA 1.036 56.698 56.287 -1.040 0.000 0.938 615 K CB -0.139 31.340 32.500 -1.701 0.000 0.718 615 K HN 0.180 nan 8.250 nan 0.000 0.442 616 Q N 1.412 120.991 119.800 -0.368 0.000 2.124 616 Q HA -0.127 4.215 4.340 0.003 0.000 0.202 616 Q C 1.198 177.064 176.000 -0.224 0.000 0.977 616 Q CA 1.664 57.315 55.803 -0.254 0.000 0.850 616 Q CB 0.004 28.239 28.738 -0.839 0.000 0.901 616 Q HN 0.220 nan 8.270 nan 0.000 0.429 617 N N 0.383 118.949 118.700 -0.223 0.000 2.373 617 N HA -0.016 4.726 4.740 0.003 0.000 0.181 617 N C -0.620 174.824 175.510 -0.110 0.000 1.082 617 N CA 0.309 53.276 53.050 -0.139 0.000 0.885 617 N CB 0.157 38.577 38.487 -0.112 0.000 0.977 617 N HN 0.245 nan 8.380 nan 0.000 0.462 618 D N 1.263 121.576 120.400 -0.146 0.000 2.295 618 D HA 0.063 4.705 4.640 0.003 0.000 0.248 618 D C 0.340 176.623 176.300 -0.028 0.000 1.154 618 D CA -0.256 53.691 54.000 -0.088 0.000 0.857 618 D CB 1.015 41.754 40.800 -0.101 0.000 1.117 618 D HN -0.106 nan 8.370 nan 0.000 0.468 619 D N 2.944 123.326 120.400 -0.030 0.000 2.263 619 D HA -0.127 4.515 4.640 0.003 0.000 0.208 619 D C 1.661 177.932 176.300 -0.048 0.000 0.971 619 D CA 0.696 54.688 54.000 -0.014 0.000 0.867 619 D CB 0.079 40.884 40.800 0.008 0.000 0.929 619 D HN 0.549 nan 8.370 nan 0.000 0.492 620 A N -0.280 122.445 122.820 -0.158 0.000 2.070 620 A HA -0.174 4.148 4.320 0.003 0.000 0.220 620 A C 1.312 178.695 177.584 -0.336 0.000 1.159 620 A CA 0.959 52.762 52.037 -0.390 0.000 0.656 620 A CB -0.546 17.989 19.000 -0.775 0.000 0.800 620 A HN 0.259 nan 8.150 nan 0.000 0.453 621 Y N -0.618 119.551 120.300 -0.220 0.000 2.458 621 Y HA 0.231 4.783 4.550 0.003 0.000 0.256 621 Y C 0.874 176.744 175.900 -0.049 0.000 1.159 621 Y CA -0.335 57.654 58.100 -0.185 0.000 1.261 621 Y CB 0.052 38.269 38.460 -0.405 0.000 1.119 621 Y HN 0.169 nan 8.280 nan 0.000 0.524 622 K N 0.622 121.071 120.400 0.082 0.000 2.484 622 K HA 0.211 4.533 4.320 0.003 0.000 0.280 622 K C 1.249 177.901 176.600 0.086 0.000 1.013 622 K CA 1.325 57.667 56.287 0.092 0.000 1.029 622 K CB -0.068 32.457 32.500 0.042 0.000 0.902 622 K HN 0.512 nan 8.250 nan 0.000 0.481 623 G N 3.268 112.136 108.800 0.114 0.000 2.268 623 G HA2 -0.260 3.702 3.960 0.003 0.000 0.240 623 G HA3 -0.260 3.702 3.960 0.003 0.000 0.240 623 G C 0.117 175.081 174.900 0.106 0.000 1.010 623 G CA 0.079 45.227 45.100 0.080 0.000 0.618 623 G HN 0.529 nan 8.290 nan 0.000 0.516 624 L N 2.191 123.526 121.223 0.187 0.000 2.426 624 L HA 0.358 4.700 4.340 0.003 0.000 0.271 624 L C 1.041 178.039 176.870 0.212 0.000 1.169 624 L CA -0.127 54.849 54.840 0.225 0.000 0.836 624 L CB 0.636 42.889 42.059 0.324 0.000 1.112 624 L HN 0.148 nan 8.230 nan 0.000 0.465 625 T N 1.829 116.451 114.554 0.113 0.000 2.916 625 T HA -0.001 4.351 4.350 0.003 0.000 0.303 625 T C 0.325 174.954 174.700 -0.118 0.000 1.025 625 T CA -0.216 61.880 62.100 -0.005 0.000 1.142 625 T CB 0.194 69.071 68.868 0.015 0.000 0.947 625 T HN 0.401 nan 8.240 nan 0.000 0.544 626 N N 3.137 121.589 118.700 -0.413 0.000 2.500 626 N HA 0.176 4.918 4.740 0.003 0.000 0.236 626 N C 0.607 175.975 175.510 -0.238 0.000 1.022 626 N CA -0.458 52.165 53.050 -0.712 0.000 0.935 626 N CB 0.083 37.877 38.487 -1.155 0.000 1.147 626 N HN 0.545 nan 8.380 nan 0.000 0.512 627 L N 1.084 122.267 121.223 -0.066 0.000 2.554 627 L HA 0.160 4.502 4.340 0.003 0.000 0.226 627 L C 0.036 176.912 176.870 0.011 0.000 1.137 627 L CA 0.520 55.357 54.840 -0.006 0.000 0.863 627 L CB 0.143 42.228 42.059 0.043 0.000 0.985 627 L HN 0.361 nan 8.230 nan 0.000 0.451 628 D N -0.095 120.319 120.400 0.024 0.000 2.593 628 D HA 0.057 4.699 4.640 0.003 0.000 0.241 628 D C 0.352 176.686 176.300 0.056 0.000 1.257 628 D CA 0.034 54.068 54.000 0.057 0.000 0.828 628 D CB 0.491 41.358 40.800 0.111 0.000 1.049 628 D HN 0.262 nan 8.370 nan 0.000 0.490 629 E N 1.547 121.757 120.200 0.016 0.000 2.384 629 E HA 0.043 4.395 4.350 0.003 0.000 0.266 629 E C -0.230 176.358 176.600 -0.019 0.000 1.012 629 E CA -0.059 56.354 56.400 0.021 0.000 0.901 629 E CB 0.654 30.347 29.700 -0.013 0.000 0.967 629 E HN -0.256 nan 8.360 nan 0.000 0.435 630 K N 2.130 122.501 120.400 -0.049 0.000 2.203 630 K HA 0.454 4.776 4.320 0.003 0.000 0.251 630 K C -0.012 176.528 176.600 -0.100 0.000 0.944 630 K CA -0.676 55.577 56.287 -0.057 0.000 0.829 630 K CB 1.971 34.452 32.500 -0.032 0.000 1.125 630 K HN 0.692 nan 8.250 nan 0.000 0.430 631 G N 0.018 108.774 108.800 -0.073 0.000 2.702 631 G HA2 0.223 4.185 3.960 0.003 0.000 0.254 631 G HA3 0.223 4.185 3.960 0.003 0.000 0.254 631 G C 0.655 175.516 174.900 -0.066 0.000 1.380 631 G CA -0.257 44.796 45.100 -0.079 0.000 1.042 631 G HN 0.457 nan 8.290 nan 0.000 0.557 632 T N 1.158 115.677 114.554 -0.057 0.000 2.176 632 T HA -0.354 3.998 4.350 0.003 0.000 0.197 632 T C 1.978 176.656 174.700 -0.037 0.000 1.683 632 T CA 2.869 64.942 62.100 -0.046 0.000 1.094 632 T CB -0.927 67.920 68.868 -0.035 0.000 0.846 632 T HN 0.821 nan 8.240 nan 0.000 0.404 633 D N 1.276 121.659 120.400 -0.029 0.000 2.397 633 D HA -0.146 4.496 4.640 0.003 0.000 0.219 633 D C 1.137 177.425 176.300 -0.021 0.000 0.975 633 D CA 1.415 55.402 54.000 -0.022 0.000 0.940 633 D CB -0.475 40.315 40.800 -0.017 0.000 0.884 633 D HN 0.715 nan 8.370 nan 0.000 0.505 634 K N -1.474 118.909 120.400 -0.028 0.000 3.529 634 K HA -0.400 3.922 4.320 0.003 0.000 0.313 634 K C 1.145 177.738 176.600 -0.013 0.000 1.316 634 K CA 1.539 57.812 56.287 -0.024 0.000 0.988 634 K CB -1.188 31.301 32.500 -0.018 0.000 1.252 634 K HN 0.531 nan 8.250 nan 0.000 0.438 635 Q N -0.236 119.557 119.800 -0.012 0.000 2.477 635 Q HA 0.087 4.429 4.340 0.003 0.000 0.252 635 Q C -0.470 175.526 176.000 -0.006 0.000 0.869 635 Q CA 0.374 56.173 55.803 -0.006 0.000 0.969 635 Q CB 0.901 29.636 28.738 -0.005 0.000 1.144 635 Q HN 0.243 nan 8.270 nan 0.000 0.577 636 T N 3.976 118.523 114.554 -0.012 0.000 2.832 636 T HA 0.344 4.696 4.350 0.003 0.000 0.296 636 T C -2.615 172.077 174.700 -0.015 0.000 0.968 636 T CA -1.172 60.921 62.100 -0.012 0.000 1.107 636 T CB 1.355 70.215 68.868 -0.014 0.000 0.916 636 T HN 0.151 nan 8.240 nan 0.000 0.517 637 P HA 0.083 nan 4.420 nan 0.000 0.268 637 P C 1.016 178.304 177.300 -0.020 0.000 1.204 637 P CA -0.180 62.913 63.100 -0.011 0.000 0.768 637 P CB 0.510 32.208 31.700 -0.004 0.000 0.842 638 V N 3.510 123.406 119.914 -0.030 0.000 2.252 638 V HA -0.164 3.958 4.120 0.003 0.000 0.249 638 V C 1.108 177.187 176.094 -0.026 0.000 1.056 638 V CA 1.717 63.995 62.300 -0.037 0.000 1.022 638 V CB -0.317 31.476 31.823 -0.050 0.000 0.641 638 V HN 0.321 nan 8.190 nan 0.000 0.445 639 V N 0.497 120.398 119.914 -0.022 0.000 2.394 639 V HA 0.673 4.795 4.120 0.003 0.000 0.282 639 V C 0.337 176.425 176.094 -0.010 0.000 1.031 639 V CA -0.572 61.718 62.300 -0.016 0.000 0.881 639 V CB 0.868 32.681 31.823 -0.017 0.000 0.982 639 V HN 0.379 nan 8.190 nan 0.000 0.451 640 A N 3.195 126.010 122.820 -0.008 0.000 2.386 640 A HA 0.275 4.597 4.320 0.003 0.000 0.248 640 A C 1.119 178.703 177.584 -0.001 0.000 1.082 640 A CA -0.273 51.761 52.037 -0.004 0.000 0.789 640 A CB 0.090 19.087 19.000 -0.005 0.000 1.025 640 A HN 0.862 nan 8.150 nan 0.000 0.490 641 D N 0.611 121.012 120.400 0.001 0.000 2.116 641 D HA -0.112 4.530 4.640 0.003 0.000 0.193 641 D C 0.220 176.523 176.300 0.004 0.000 0.998 641 D CA 1.569 55.572 54.000 0.004 0.000 0.836 641 D CB -0.146 40.658 40.800 0.006 0.000 0.951 641 D HN 0.541 nan 8.370 nan 0.000 0.449 642 N N 0.662 119.363 118.700 0.002 0.000 3.254 642 N HA 0.075 4.817 4.740 0.003 0.000 0.308 642 N C -0.888 174.622 175.510 0.001 0.000 1.281 642 N CA 0.288 53.340 53.050 0.002 0.000 1.212 642 N CB 0.267 38.755 38.487 0.001 0.000 1.478 642 N HN -0.061 nan 8.380 nan 0.000 0.548 643 T N -0.369 114.186 114.554 0.001 0.000 2.921 643 T HA 0.518 4.870 4.350 0.003 0.000 0.297 643 T C 0.046 174.747 174.700 0.002 0.000 1.013 643 T CA -0.769 61.331 62.100 0.000 0.000 0.990 643 T CB 1.992 70.859 68.868 -0.002 0.000 1.023 643 T HN 0.292 nan 8.240 nan 0.000 0.447 644 A N 2.451 125.273 122.820 0.002 0.000 2.546 644 A HA 0.605 4.927 4.320 0.003 0.000 0.243 644 A C 0.744 178.330 177.584 0.003 0.000 1.063 644 A CA -0.258 51.781 52.037 0.003 0.000 0.757 644 A CB -0.228 18.774 19.000 0.003 0.000 0.991 644 A HN 1.096 nan 8.150 nan 0.000 0.503 645 A N 2.461 125.284 122.820 0.006 0.000 2.279 645 A HA 0.735 5.057 4.320 0.003 0.000 0.303 645 A C 0.710 178.299 177.584 0.007 0.000 1.108 645 A CA 0.259 52.300 52.037 0.007 0.000 0.830 645 A CB 0.312 19.318 19.000 0.011 0.000 1.106 645 A HN 1.643 nan 8.150 nan 0.000 0.493 646 T N -2.034 112.524 114.554 0.007 0.000 2.940 646 T HA 0.455 4.807 4.350 0.003 0.000 0.288 646 T C 0.902 175.608 174.700 0.009 0.000 1.045 646 T CA -0.106 61.998 62.100 0.007 0.000 1.018 646 T CB 0.887 69.758 68.868 0.004 0.000 1.151 646 T HN 0.404 nan 8.240 nan 0.000 0.529 647 V N 1.523 121.443 119.914 0.009 0.000 2.343 647 V HA -0.004 4.118 4.120 0.003 0.000 0.247 647 V C 2.884 178.985 176.094 0.011 0.000 1.051 647 V CA 2.501 64.808 62.300 0.011 0.000 1.036 647 V CB -1.417 30.412 31.823 0.009 0.000 0.654 647 V HN 1.104 nan 8.190 nan 0.000 0.451 648 G N -0.262 108.543 108.800 0.008 0.000 2.422 648 G HA2 -0.241 3.721 3.960 0.003 0.000 0.218 648 G HA3 -0.241 3.721 3.960 0.003 0.000 0.218 648 G C 1.211 176.116 174.900 0.009 0.000 1.146 648 G CA 0.991 46.095 45.100 0.008 0.000 0.769 648 G HN 0.527 nan 8.290 nan 0.000 0.547 649 D N 0.663 121.068 120.400 0.009 0.000 2.144 649 D HA -0.066 4.576 4.640 0.003 0.000 0.199 649 D C 2.645 178.957 176.300 0.020 0.000 0.984 649 D CA 0.414 54.420 54.000 0.010 0.000 0.834 649 D CB -0.248 40.557 40.800 0.007 0.000 0.955 649 D HN 0.302 nan 8.370 nan 0.000 0.465 650 L N 0.393 121.628 121.223 0.021 0.000 2.083 650 L HA -0.105 4.237 4.340 0.003 0.000 0.209 650 L C 2.545 179.432 176.870 0.028 0.000 1.083 650 L CA 0.992 55.849 54.840 0.027 0.000 0.752 650 L CB -0.356 41.718 42.059 0.025 0.000 0.899 650 L HN -0.049 nan 8.230 nan 0.000 0.433 651 R N -0.019 120.494 120.500 0.021 0.000 2.152 651 R HA -0.097 4.245 4.340 0.003 0.000 0.232 651 R C 2.011 178.324 176.300 0.021 0.000 1.117 651 R CA 1.111 57.221 56.100 0.018 0.000 0.981 651 R CB -0.379 29.928 30.300 0.013 0.000 0.870 651 R HN 0.394 nan 8.270 nan 0.000 0.451 652 G N -0.151 108.665 108.800 0.028 0.000 3.042 652 G HA2 0.059 4.021 3.960 0.003 0.000 0.212 652 G HA3 0.059 4.021 3.960 0.003 0.000 0.212 652 G C 0.003 174.938 174.900 0.059 0.000 1.166 652 G CA -0.361 44.762 45.100 0.039 0.000 0.767 652 G HN -0.048 nan 8.290 nan 0.000 0.546 653 L N 1.439 122.697 121.223 0.058 0.000 2.416 653 L HA 0.645 4.987 4.340 0.003 0.000 0.272 653 L C 0.729 177.652 176.870 0.087 0.000 1.161 653 L CA 0.179 55.069 54.840 0.083 0.000 0.845 653 L CB 0.692 42.799 42.059 0.079 0.000 1.119 653 L HN 0.192 nan 8.230 nan 0.000 0.464 654 G N 3.016 111.891 108.800 0.126 0.000 2.338 654 G HA2 0.386 4.348 3.960 0.003 0.000 0.295 654 G HA3 0.386 4.348 3.960 0.003 0.000 0.295 654 G C -2.021 172.991 174.900 0.187 0.000 1.461 654 G CA -0.718 44.449 45.100 0.112 0.000 0.817 654 G HN 0.612 nan 8.290 nan 0.000 0.556 655 W N -0.009 121.288 121.300 -0.004 0.000 2.736 655 W HA 0.782 5.443 4.660 0.002 0.000 0.355 655 W C -1.061 175.397 176.519 -0.101 0.000 1.102 655 W CA -1.494 55.835 57.345 -0.027 0.000 1.164 655 W CB 0.985 30.450 29.460 0.009 0.000 1.422 655 W HN 0.426 nan 8.180 nan 0.000 0.572 656 V N 3.629 123.536 119.914 -0.011 0.000 2.427 656 V HA 0.352 4.474 4.120 0.003 0.000 0.286 656 V C 0.018 176.089 176.094 -0.037 0.000 1.034 656 V CA -0.825 61.324 62.300 -0.251 0.000 0.893 656 V CB 1.437 32.949 31.823 -0.519 0.000 0.982 656 V HN 0.536 nan 8.190 nan 0.000 0.452 657 I N 4.872 125.325 120.570 -0.195 0.000 2.441 657 I HA 0.720 4.892 4.170 0.003 0.000 0.295 657 I C 0.070 176.180 176.117 -0.011 0.000 0.994 657 I CA 0.281 61.587 61.300 0.011 0.000 1.144 657 I CB 1.677 39.634 38.000 -0.072 0.000 1.314 657 I HN 0.856 nan 8.210 nan 0.000 0.445 658 S N 5.703 121.476 115.700 0.120 0.000 2.618 658 S HA 0.974 5.446 4.470 0.003 0.000 0.277 658 S C -0.998 173.741 174.600 0.233 0.000 1.138 658 S CA -0.627 57.646 58.200 0.123 0.000 0.844 658 S CB 1.936 65.182 63.200 0.077 0.000 1.127 658 S HN 0.973 nan 8.310 nan 0.000 0.474 659 A N 0.258 123.238 122.820 0.266 0.000 2.594 659 A HA 0.695 5.017 4.320 0.003 0.000 0.295 659 A C -0.358 177.322 177.584 0.160 0.000 1.071 659 A CA -0.691 51.470 52.037 0.207 0.000 0.685 659 A CB 0.957 20.081 19.000 0.206 0.000 1.285 659 A HN 0.759 nan 8.150 nan 0.000 0.405 660 D N 0.313 120.776 120.400 0.105 0.000 2.347 660 D HA 0.048 4.690 4.640 0.003 0.000 0.215 660 D C -0.022 176.321 176.300 0.072 0.000 0.976 660 D CA 1.318 55.366 54.000 0.080 0.000 0.884 660 D CB 0.338 41.172 40.800 0.056 0.000 0.915 660 D HN 0.426 nan 8.370 nan 0.000 0.526 661 K N -0.223 120.220 120.400 0.072 0.000 2.422 661 K HA 0.346 4.669 4.320 0.003 0.000 0.251 661 K C -0.815 175.804 176.600 0.031 0.000 0.933 661 K CA -0.478 55.836 56.287 0.045 0.000 0.798 661 K CB 2.569 35.082 32.500 0.021 0.000 1.238 661 K HN -0.283 nan 8.250 nan 0.000 0.428 662 T N 1.826 116.391 114.554 0.017 0.000 2.767 662 T HA 0.149 4.501 4.350 0.003 0.000 0.288 662 T C -0.284 174.374 174.700 -0.069 0.000 0.963 662 T CA -0.385 61.699 62.100 -0.028 0.000 1.019 662 T CB 0.845 69.723 68.868 0.017 0.000 0.923 662 T HN 0.435 nan 8.240 nan 0.000 0.468 663 T N 3.282 117.756 114.554 -0.133 0.000 2.831 663 T HA 0.325 4.677 4.350 0.003 0.000 0.291 663 T C 1.510 176.169 174.700 -0.068 0.000 0.981 663 T CA 0.859 62.898 62.100 -0.102 0.000 1.174 663 T CB 0.023 68.811 68.868 -0.134 0.000 0.929 663 T HN 0.982 nan 8.240 nan 0.000 0.532 664 G N 2.587 111.361 108.800 -0.044 0.000 2.168 664 G HA2 -0.139 3.823 3.960 0.003 0.000 0.257 664 G HA3 -0.139 3.823 3.960 0.003 0.000 0.257 664 G C 0.443 175.327 174.900 -0.026 0.000 0.997 664 G CA 0.083 45.164 45.100 -0.032 0.000 0.708 664 G HN 1.141 nan 8.290 nan 0.000 0.520 665 G N -1.580 107.205 108.800 -0.025 0.000 3.107 665 G HA2 0.771 4.733 3.960 0.003 0.000 0.232 665 G HA3 0.771 4.733 3.960 0.003 0.000 0.232 665 G C 0.723 175.619 174.900 -0.007 0.000 1.339 665 G CA 0.640 45.731 45.100 -0.015 0.000 1.033 665 G HN 1.388 nan 8.290 nan 0.000 0.567 666 S N -1.946 113.754 115.700 -0.001 0.000 2.911 666 S HA 0.294 4.766 4.470 0.003 0.000 0.261 666 S C 0.489 175.095 174.600 0.009 0.000 1.021 666 S CA 0.603 58.806 58.200 0.003 0.000 1.222 666 S CB -0.070 63.130 63.200 0.002 0.000 1.171 666 S HN 1.090 nan 8.310 nan 0.000 0.669 667 T N -1.211 113.351 114.554 0.012 0.000 2.910 667 T HA 0.613 4.965 4.350 0.003 0.000 0.287 667 T C -0.521 174.200 174.700 0.035 0.000 1.050 667 T CA -0.746 61.365 62.100 0.018 0.000 1.011 667 T CB 1.682 70.554 68.868 0.007 0.000 1.195 667 T HN 0.193 nan 8.240 nan 0.000 0.540 668 E N -0.340 119.885 120.200 0.042 0.000 2.392 668 E HA 0.237 4.589 4.350 0.003 0.000 0.256 668 E C -1.519 175.125 176.600 0.073 0.000 1.145 668 E CA -0.533 55.909 56.400 0.071 0.000 0.929 668 E CB 0.558 30.308 29.700 0.083 0.000 0.998 668 E HN 0.652 nan 8.360 nan 0.000 0.442 669 Y N 3.150 123.428 120.300 -0.037 0.000 2.446 669 Y HA 0.366 4.919 4.550 0.005 0.000 0.345 669 Y C -0.906 174.964 175.900 -0.049 0.000 0.984 669 Y CA -0.472 57.561 58.100 -0.110 0.000 1.058 669 Y CB 1.171 39.587 38.460 -0.073 0.000 1.220 669 Y HN 0.567 nan 8.280 nan 0.000 0.455 670 H N 3.122 121.542 119.070 -1.082 0.000 3.094 670 H HA 0.507 5.066 4.556 0.004 0.000 0.335 670 H C -2.198 172.576 175.328 -0.923 0.000 1.254 670 H CA -0.968 54.520 56.048 -0.933 0.000 1.240 670 H CB 2.234 31.748 29.762 -0.413 0.000 1.936 670 H HN 0.675 nan 8.280 nan 0.000 0.536 671 D N 0.614 120.714 120.400 -0.501 0.000 2.665 671 D HA 0.180 4.822 4.640 0.003 0.000 0.287 671 D C -1.074 175.036 176.300 -0.317 0.000 1.266 671 D CA -0.394 53.411 54.000 -0.326 0.000 0.830 671 D CB 2.790 43.423 40.800 -0.278 0.000 1.356 671 D HN 0.636 nan 8.370 nan 0.000 0.437 672 Q N 0.080 119.709 119.800 -0.285 0.000 2.235 672 Q HA 0.618 4.960 4.340 0.003 0.000 0.256 672 Q C -0.746 175.007 176.000 -0.413 0.000 0.951 672 Q CA -0.955 54.641 55.803 -0.344 0.000 0.890 672 Q CB 2.601 31.196 28.738 -0.237 0.000 1.279 672 Q HN 0.102 nan 8.270 nan 0.000 0.444 673 V N 3.283 122.814 119.914 -0.639 0.000 2.284 673 V HA 0.333 4.455 4.120 0.003 0.000 0.274 673 V C 0.011 175.857 176.094 -0.413 0.000 1.023 673 V CA -0.459 61.430 62.300 -0.685 0.000 0.808 673 V CB 0.554 31.522 31.823 -1.424 0.000 1.035 673 V HN 0.659 nan 8.190 nan 0.000 0.445 674 R N 2.048 122.432 120.500 -0.194 0.000 2.603 674 R HA 0.382 4.724 4.340 0.003 0.000 0.231 674 R C 0.203 176.498 176.300 -0.008 0.000 1.263 674 R CA -1.001 55.058 56.100 -0.067 0.000 1.102 674 R CB 0.620 30.892 30.300 -0.048 0.000 1.527 674 R HN 0.616 nan 8.270 nan 0.000 0.554 675 N N 0.122 118.837 118.700 0.025 0.000 2.412 675 N HA 0.004 4.746 4.740 0.003 0.000 0.254 675 N C -0.034 175.490 175.510 0.024 0.000 1.232 675 N CA 1.278 54.353 53.050 0.042 0.000 0.880 675 N CB 0.577 39.087 38.487 0.040 0.000 1.076 675 N HN 0.691 nan 8.380 nan 0.000 0.458 676 A N 1.411 124.253 122.820 0.036 0.000 2.899 676 A HA -0.250 4.072 4.320 0.003 0.000 0.257 676 A C 0.060 177.649 177.584 0.009 0.000 1.335 676 A CA 0.652 52.703 52.037 0.025 0.000 0.924 676 A CB -2.471 16.539 19.000 0.017 0.000 1.105 676 A HN 0.760 nan 8.150 nan 0.000 0.765 677 N N 0.174 118.873 118.700 -0.002 0.000 2.493 677 N HA 0.485 5.227 4.740 0.003 0.000 0.275 677 N C -0.096 175.410 175.510 -0.005 0.000 1.186 677 N CA 0.105 53.137 53.050 -0.031 0.000 0.978 677 N CB 0.975 39.408 38.487 -0.090 0.000 1.184 677 N HN 0.695 nan 8.380 nan 0.000 0.487 678 E N 0.455 120.644 120.200 -0.020 0.000 2.222 678 E HA 0.441 4.793 4.350 0.003 0.000 0.267 678 E C -1.535 175.047 176.600 -0.030 0.000 0.884 678 E CA -0.675 55.726 56.400 0.001 0.000 0.764 678 E CB 1.368 31.067 29.700 -0.001 0.000 1.169 678 E HN 0.127 nan 8.360 nan 0.000 0.413 679 V N 4.430 124.341 119.914 -0.004 0.000 2.448 679 V HA 0.401 4.523 4.120 0.003 0.000 0.295 679 V C -0.402 175.583 176.094 -0.180 0.000 1.025 679 V CA -0.732 61.505 62.300 -0.104 0.000 0.859 679 V CB 1.632 33.448 31.823 -0.012 0.000 0.988 679 V HN 0.613 nan 8.190 nan 0.000 0.431 680 K N 3.952 124.168 120.400 -0.308 0.000 2.345 680 K HA 0.605 4.927 4.320 0.003 0.000 0.255 680 K C -1.620 174.730 176.600 -0.417 0.000 0.934 680 K CA -0.554 55.589 56.287 -0.239 0.000 0.801 680 K CB 1.259 33.692 32.500 -0.111 0.000 1.137 680 K HN 0.470 nan 8.250 nan 0.000 0.424 681 F N 4.177 124.150 119.950 0.038 0.000 2.371 681 F HA 0.336 4.863 4.527 0.001 0.000 0.363 681 F C 0.417 176.215 175.800 -0.003 0.000 1.122 681 F CA -0.647 57.381 58.000 0.047 0.000 1.129 681 F CB 0.984 40.020 39.000 0.060 0.000 1.173 681 F HN 0.115 nan 8.300 nan 0.000 0.489 682 K N 2.419 122.876 120.400 0.094 0.000 2.156 682 K HA 0.416 4.738 4.320 0.003 0.000 0.271 682 K C 0.020 176.654 176.600 0.057 0.000 0.995 682 K CA -0.489 55.825 56.287 0.045 0.000 0.890 682 K CB 1.818 34.318 32.500 -0.001 0.000 1.073 682 K HN 0.457 nan 8.250 nan 0.000 0.454 683 S N 0.336 116.052 115.700 0.026 0.000 2.593 683 S HA 0.502 4.974 4.470 0.003 0.000 0.269 683 S C 0.519 175.136 174.600 0.028 0.000 1.334 683 S CA -0.346 57.868 58.200 0.024 0.000 1.015 683 S CB 1.081 64.283 63.200 0.002 0.000 0.912 683 S HN 0.770 nan 8.310 nan 0.000 0.541 684 G N 0.685 109.506 108.800 0.035 0.000 2.827 684 G HA2 0.336 4.298 3.960 0.003 0.000 0.296 684 G HA3 0.336 4.298 3.960 0.003 0.000 0.296 684 G C -0.974 173.941 174.900 0.024 0.000 1.362 684 G CA -0.886 44.230 45.100 0.026 0.000 0.809 684 G HN 0.664 nan 8.290 nan 0.000 0.522 685 N N 0.416 119.127 118.700 0.018 0.000 2.386 685 N HA 0.232 4.974 4.740 0.003 0.000 0.273 685 N C 1.319 176.842 175.510 0.021 0.000 1.331 685 N CA 1.585 54.645 53.050 0.016 0.000 0.891 685 N CB 0.078 38.572 38.487 0.011 0.000 1.139 685 N HN 1.500 nan 8.380 nan 0.000 0.487 686 G N 3.402 112.214 108.800 0.020 0.000 2.179 686 G HA2 -0.235 3.727 3.960 0.003 0.000 0.260 686 G HA3 -0.235 3.727 3.960 0.003 0.000 0.260 686 G C 0.046 174.965 174.900 0.032 0.000 0.977 686 G CA 0.217 45.330 45.100 0.023 0.000 0.641 686 G HN 0.619 nan 8.290 nan 0.000 0.533 687 I N 0.642 121.235 120.570 0.039 0.000 2.534 687 I HA 0.291 4.463 4.170 0.003 0.000 0.288 687 I C -0.543 175.598 176.117 0.040 0.000 1.077 687 I CA -0.718 60.616 61.300 0.057 0.000 1.051 687 I CB 1.952 40.009 38.000 0.096 0.000 1.234 687 I HN 0.060 nan 8.210 nan 0.000 0.425 688 N N 5.212 123.926 118.700 0.022 0.000 2.422 688 N HA 0.457 5.199 4.740 0.003 0.000 0.266 688 N C -1.076 174.392 175.510 -0.069 0.000 1.007 688 N CA -0.535 52.506 53.050 -0.015 0.000 0.941 688 N CB 2.202 40.678 38.487 -0.018 0.000 1.115 688 N HN 0.183 nan 8.380 nan 0.000 0.492 689 V N 2.240 122.085 119.914 -0.115 0.000 2.357 689 V HA 0.398 4.520 4.120 0.003 0.000 0.284 689 V C -0.027 175.929 176.094 -0.230 0.000 1.018 689 V CA -0.536 61.586 62.300 -0.297 0.000 0.841 689 V CB 0.830 32.501 31.823 -0.253 0.000 0.991 689 V HN 0.750 nan 8.190 nan 0.000 0.437 690 S N 3.274 118.810 115.700 -0.273 0.000 2.634 690 S HA 0.966 5.438 4.470 0.003 0.000 0.296 690 S C -0.180 174.320 174.600 -0.166 0.000 1.104 690 S CA -0.442 57.661 58.200 -0.161 0.000 0.920 690 S CB 2.285 65.421 63.200 -0.106 0.000 1.111 690 S HN 0.999 nan 8.310 nan 0.000 0.493 691 G N -0.331 108.415 108.800 -0.090 0.000 2.569 691 G HA2 0.731 4.693 3.960 0.003 0.000 0.300 691 G HA3 0.731 4.693 3.960 0.003 0.000 0.300 691 G C -1.492 173.383 174.900 -0.040 0.000 1.269 691 G CA -0.965 44.095 45.100 -0.066 0.000 0.959 691 G HN 0.769 nan 8.290 nan 0.000 0.478 692 K N -0.292 120.089 120.400 -0.031 0.000 2.600 692 K HA 0.446 4.768 4.320 0.003 0.000 0.262 692 K C -1.046 175.547 176.600 -0.013 0.000 0.935 692 K CA -0.405 55.870 56.287 -0.019 0.000 0.866 692 K CB 1.296 33.782 32.500 -0.023 0.000 1.354 692 K HN 0.479 nan 8.250 nan 0.000 0.419 693 T N 2.923 117.474 114.554 -0.005 0.000 2.727 693 T HA 0.444 4.796 4.350 0.003 0.000 0.298 693 T C -0.870 173.828 174.700 -0.004 0.000 0.942 693 T CA -0.471 61.628 62.100 -0.002 0.000 0.997 693 T CB 0.531 69.402 68.868 0.004 0.000 0.917 693 T HN 0.242 nan 8.240 nan 0.000 0.487 694 V N 5.489 125.400 119.914 -0.006 0.000 2.376 694 V HA 0.345 4.467 4.120 0.003 0.000 0.287 694 V C 0.233 176.324 176.094 -0.005 0.000 1.015 694 V CA -1.124 61.172 62.300 -0.006 0.000 0.834 694 V CB 1.041 32.860 31.823 -0.008 0.000 1.001 694 V HN 0.956 nan 8.190 nan 0.000 0.428 695 N N 4.356 123.054 118.700 -0.003 0.000 2.725 695 N HA -0.228 4.514 4.740 0.003 0.000 0.251 695 N C 1.238 176.747 175.510 -0.003 0.000 1.031 695 N CA 1.439 54.488 53.050 -0.003 0.000 0.720 695 N CB -1.014 37.470 38.487 -0.004 0.000 0.930 695 N HN 1.480 nan 8.380 nan 0.000 0.543 696 G N -0.938 107.861 108.800 -0.001 0.000 2.347 696 G HA2 -0.380 3.582 3.960 0.003 0.000 0.247 696 G HA3 -0.380 3.582 3.960 0.003 0.000 0.247 696 G C 0.186 175.085 174.900 -0.002 0.000 1.037 696 G CA 0.545 45.645 45.100 -0.001 0.000 0.622 696 G HN 0.513 nan 8.290 nan 0.000 0.521 697 R N 0.610 121.106 120.500 -0.006 0.000 2.389 697 R HA 0.449 4.791 4.340 0.003 0.000 0.295 697 R C -0.136 176.159 176.300 -0.008 0.000 1.075 697 R CA -0.396 55.699 56.100 -0.009 0.000 1.005 697 R CB 0.462 30.754 30.300 -0.013 0.000 0.987 697 R HN 0.126 nan 8.270 nan 0.000 0.452 698 R N 2.404 122.900 120.500 -0.008 0.000 2.296 698 R HA 0.096 4.438 4.340 0.003 0.000 0.327 698 R C -0.375 175.912 176.300 -0.021 0.000 1.137 698 R CA 0.042 56.139 56.100 -0.004 0.000 1.020 698 R CB 0.427 30.735 30.300 0.013 0.000 1.110 698 R HN 0.498 nan 8.270 nan 0.000 0.499 699 E N 3.604 123.789 120.200 -0.027 0.000 2.174 699 E HA 0.279 4.631 4.350 0.003 0.000 0.282 699 E C -0.233 176.326 176.600 -0.069 0.000 0.992 699 E CA -0.672 55.705 56.400 -0.038 0.000 0.803 699 E CB 1.681 31.366 29.700 -0.025 0.000 1.090 699 E HN 0.203 nan 8.360 nan 0.000 0.396 700 I N 2.783 123.295 120.570 -0.097 0.000 2.362 700 I HA 0.210 4.382 4.170 0.003 0.000 0.289 700 I C 0.160 176.165 176.117 -0.187 0.000 0.994 700 I CA -0.558 60.614 61.300 -0.214 0.000 1.158 700 I CB 1.142 38.924 38.000 -0.363 0.000 1.315 700 I HN 0.386 nan 8.210 nan 0.000 0.451 701 T N 6.719 121.097 114.554 -0.293 0.000 2.859 701 T HA 0.636 4.988 4.350 0.003 0.000 0.281 701 T C -0.562 173.909 174.700 -0.382 0.000 1.005 701 T CA -0.218 61.789 62.100 -0.154 0.000 1.025 701 T CB 0.897 69.719 68.868 -0.076 0.000 0.977 701 T HN 0.109 nan 8.240 nan 0.000 0.458 702 F N 2.558 122.491 119.950 -0.029 0.000 2.477 702 F HA 0.482 5.009 4.527 0.001 0.000 0.335 702 F C 0.577 176.373 175.800 -0.007 0.000 1.130 702 F CA -0.981 57.011 58.000 -0.013 0.000 0.948 702 F CB 1.401 40.392 39.000 -0.014 0.000 1.154 702 F HN 0.601 nan 8.300 nan 0.000 0.439 703 E N 2.372 122.640 120.200 0.113 0.000 2.446 703 E HA 0.610 4.962 4.350 0.003 0.000 0.276 703 E C -1.592 175.044 176.600 0.060 0.000 0.969 703 E CA -1.115 55.329 56.400 0.074 0.000 0.800 703 E CB 2.108 31.828 29.700 0.035 0.000 1.341 703 E HN 0.438 nan 8.360 nan 0.000 0.460 704 L N 1.418 122.668 121.223 0.045 0.000 2.367 704 L HA 0.446 4.788 4.340 0.003 0.000 0.275 704 L C 0.303 177.188 176.870 0.024 0.000 1.129 704 L CA -0.375 54.486 54.840 0.035 0.000 0.839 704 L CB 0.896 42.972 42.059 0.028 0.000 1.133 704 L HN 0.724 nan 8.230 nan 0.000 0.453 705 A N 3.003 125.835 122.820 0.022 0.000 2.271 705 A HA 0.734 5.056 4.320 0.003 0.000 0.288 705 A C 0.384 177.975 177.584 0.011 0.000 1.094 705 A CA 0.370 52.415 52.037 0.013 0.000 0.828 705 A CB 0.928 19.935 19.000 0.012 0.000 1.091 705 A HN 0.866 nan 8.150 nan 0.000 0.493 706 K N 0.000 120.404 120.400 0.007 0.000 2.780 706 K HA 0.000 4.322 4.320 0.003 0.000 0.191 706 K CA 0.000 56.290 56.287 0.006 0.000 0.838 706 K CB 0.000 32.504 32.500 0.006 0.000 1.064 706 K HN 0.000 nan 8.250 nan 0.000 0.543