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 1cc3_1_B DATA FIRST_RESID 501 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCSELCGINH ALMKGTLTLK 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 501 A HA 0.000 nan 4.320 nan 0.000 0.244 501 A C 0.000 177.577 177.584 -0.011 0.000 1.274 501 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 501 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 502 E N 0.495 120.695 120.200 0.001 0.000 2.105 502 E HA 0.397 4.797 4.350 0.082 0.000 0.285 502 E C -0.432 176.176 176.600 0.014 0.000 1.055 502 E CA -0.246 56.147 56.400 -0.012 0.000 0.843 502 E CB 0.645 30.340 29.700 -0.008 0.000 1.067 502 E HN 0.341 nan 8.360 nan 0.000 0.398 503 c N 2.821 121.388 118.600 -0.056 0.000 2.469 503 c HA 0.329 4.948 4.570 0.082 0.000 0.298 503 c C 0.153 173.968 174.090 -0.458 0.000 1.436 503 c CA -0.422 55.876 56.329 -0.052 0.000 1.783 503 c CB -1.433 41.041 42.510 -0.060 0.000 2.726 503 c HN 0.602 nan 8.230 nan 0.000 0.541 504 S N -0.883 114.480 115.700 -0.562 0.000 2.543 504 S HA 0.740 5.259 4.470 0.082 0.000 0.274 504 S C -1.422 172.829 174.600 -0.583 0.000 1.149 504 S CA -0.567 57.103 58.200 -0.882 0.000 0.866 504 S CB 1.620 64.516 63.200 -0.507 0.000 1.111 504 S HN 0.162 nan 8.310 nan 0.000 0.457 505 V N 1.116 120.664 119.914 -0.611 0.000 2.925 505 V HA 0.650 4.819 4.120 0.082 0.000 0.311 505 V C -1.890 174.013 176.094 -0.318 0.000 1.104 505 V CA -0.647 61.480 62.300 -0.288 0.000 0.954 505 V CB 2.169 33.929 31.823 -0.105 0.000 1.022 505 V HN 1.057 nan 8.190 nan 0.000 0.427 506 D N 5.653 125.923 120.400 -0.216 0.000 2.233 506 D HA 0.555 5.245 4.640 0.082 0.000 0.240 506 D C -0.440 175.752 176.300 -0.180 0.000 1.074 506 D CA 0.199 54.081 54.000 -0.196 0.000 0.838 506 D CB 1.812 42.536 40.800 -0.126 0.000 1.124 506 D HN 0.447 nan 8.370 nan 0.000 0.475 507 I N 1.494 121.935 120.570 -0.215 0.000 2.569 507 I HA 0.242 4.461 4.170 0.082 0.000 0.296 507 I C -0.326 175.779 176.117 -0.020 0.000 1.028 507 I CA -0.937 60.259 61.300 -0.173 0.000 1.082 507 I CB 1.839 39.596 38.000 -0.405 0.000 1.264 507 I HN -0.000 nan 8.210 nan 0.000 0.429 508 Q N 3.066 122.924 119.800 0.096 0.000 2.337 508 Q HA 0.619 5.009 4.340 0.082 0.000 0.266 508 Q C -0.180 176.017 176.000 0.329 0.000 1.023 508 Q CA -0.467 55.441 55.803 0.174 0.000 0.829 508 Q CB 2.343 31.150 28.738 0.115 0.000 1.306 508 Q HN 0.804 nan 8.270 nan 0.000 0.449 509 G N 2.012 110.969 108.800 0.262 0.000 2.502 509 G HA2 0.482 4.492 3.960 0.082 0.000 0.311 509 G HA3 0.482 4.492 3.960 0.082 0.000 0.311 509 G C -0.690 174.105 174.900 -0.175 0.000 1.270 509 G CA -0.477 44.609 45.100 -0.024 0.000 0.948 509 G HN 0.606 nan 8.290 nan 0.000 0.487 510 N N 0.753 119.354 118.700 -0.165 0.000 2.938 510 N HA 0.295 5.084 4.740 0.082 0.000 0.335 510 N C 0.195 175.729 175.510 0.040 0.000 1.358 510 N CA -0.857 52.151 53.050 -0.070 0.000 0.812 510 N CB 0.672 39.169 38.487 0.016 0.000 1.233 510 N HN 0.088 nan 8.380 nan 0.000 0.593 511 D N -1.313 119.149 120.400 0.104 0.000 2.363 511 D HA 0.001 4.691 4.640 0.082 0.000 0.220 511 D C 0.113 176.472 176.300 0.098 0.000 0.994 511 D CA 0.935 55.024 54.000 0.148 0.000 0.890 511 D CB 0.017 40.898 40.800 0.134 0.000 0.906 511 D HN 0.455 nan 8.370 nan 0.000 0.530 512 Q N -0.749 119.085 119.800 0.057 0.000 2.175 512 Q HA 0.356 4.746 4.340 0.082 0.000 0.225 512 Q C -0.017 175.979 176.000 -0.007 0.000 0.837 512 Q CA -0.206 55.615 55.803 0.030 0.000 1.032 512 Q CB 0.150 28.900 28.738 0.021 0.000 1.137 512 Q HN 0.034 nan 8.270 nan 0.000 0.483 513 M N 0.198 119.790 119.600 -0.014 0.000 2.298 513 M HA -0.284 4.245 4.480 0.082 0.000 0.196 513 M C -1.007 175.139 176.300 -0.256 0.000 0.531 513 M CA 0.888 56.106 55.300 -0.137 0.000 0.459 513 M CB -1.436 31.143 32.600 -0.035 0.000 1.279 513 M HN 0.225 nan 8.290 nan 0.000 0.915 514 Q N -0.199 119.448 119.800 -0.255 0.000 2.333 514 Q HA 0.646 5.035 4.340 0.082 0.000 0.267 514 Q C -0.640 175.260 176.000 -0.167 0.000 1.012 514 Q CA -0.761 54.944 55.803 -0.163 0.000 0.824 514 Q CB 1.669 30.385 28.738 -0.036 0.000 1.290 514 Q HN 0.175 nan 8.270 nan 0.000 0.449 515 F N 2.317 122.254 119.950 -0.022 0.000 2.375 515 F HA 0.120 4.698 4.527 0.085 0.000 0.333 515 F C 1.537 177.383 175.800 0.076 0.000 1.104 515 F CA -1.133 56.905 58.000 0.064 0.000 1.149 515 F CB 0.774 39.896 39.000 0.203 0.000 1.190 515 F HN 0.579 nan 8.300 nan 0.000 0.533 516 N N -0.284 118.595 118.700 0.298 0.000 2.467 516 N HA -0.059 4.730 4.740 0.082 0.000 0.184 516 N C 0.223 175.826 175.510 0.156 0.000 1.106 516 N CA 0.377 53.527 53.050 0.167 0.000 0.892 516 N CB 0.336 38.888 38.487 0.108 0.000 0.969 516 N HN 0.513 nan 8.380 nan 0.000 0.454 517 T N 0.473 115.156 114.554 0.216 0.000 2.900 517 T HA 0.315 4.714 4.350 0.082 0.000 0.303 517 T C -1.013 173.920 174.700 0.388 0.000 1.142 517 T CA -0.765 61.470 62.100 0.225 0.000 1.007 517 T CB 1.231 70.186 68.868 0.145 0.000 1.156 517 T HN 0.247 nan 8.240 nan 0.000 0.490 518 N N 1.622 120.510 118.700 0.315 0.000 2.299 518 N HA 0.473 5.262 4.740 0.082 0.000 0.246 518 N C -0.660 175.044 175.510 0.324 0.000 1.254 518 N CA -0.274 52.960 53.050 0.307 0.000 0.879 518 N CB 0.977 39.539 38.487 0.125 0.000 1.214 518 N HN 0.723 nan 8.380 nan 0.000 0.510 519 A N 0.492 123.546 122.820 0.391 0.000 2.541 519 A HA 0.541 4.910 4.320 0.082 0.000 0.285 519 A C -1.323 176.401 177.584 0.234 0.000 1.058 519 A CA -0.624 51.597 52.037 0.306 0.000 0.886 519 A CB 0.231 19.331 19.000 0.168 0.000 1.411 519 A HN 0.201 nan 8.150 nan 0.000 0.403 520 I N 1.411 122.126 120.570 0.242 0.000 2.437 520 I HA 0.499 4.718 4.170 0.082 0.000 0.298 520 I C 0.144 176.284 176.117 0.038 0.000 0.984 520 I CA -0.286 61.068 61.300 0.090 0.000 1.214 520 I CB 2.323 40.333 38.000 0.016 0.000 1.365 520 I HN 0.523 nan 8.210 nan 0.000 0.469 521 T N 5.358 119.907 114.554 -0.010 0.000 2.864 521 T HA 0.368 4.767 4.350 0.082 0.000 0.310 521 T C -0.404 174.216 174.700 -0.133 0.000 1.040 521 T CA -0.393 61.682 62.100 -0.041 0.000 0.977 521 T CB 0.914 69.787 68.868 0.007 0.000 0.976 521 T HN 0.164 nan 8.240 nan 0.000 0.459 522 V N 4.043 123.806 119.914 -0.253 0.000 2.383 522 V HA 0.246 4.415 4.120 0.082 0.000 0.275 522 V C 0.644 176.661 176.094 -0.127 0.000 1.036 522 V CA -0.984 61.114 62.300 -0.338 0.000 0.889 522 V CB 1.229 32.706 31.823 -0.576 0.000 0.985 522 V HN 0.786 nan 8.190 nan 0.000 0.459 523 D N 5.080 125.447 120.400 -0.055 0.000 2.363 523 D HA 0.013 4.702 4.640 0.082 0.000 0.263 523 D C 1.218 177.509 176.300 -0.015 0.000 1.258 523 D CA -0.224 53.767 54.000 -0.013 0.000 0.907 523 D CB 0.986 41.794 40.800 0.013 0.000 1.107 523 D HN 0.762 nan 8.370 nan 0.000 0.495 524 K N 1.224 121.617 120.400 -0.012 0.000 2.616 524 K HA -0.074 4.295 4.320 0.082 0.000 0.192 524 K C 1.174 177.773 176.600 -0.002 0.000 1.031 524 K CA 0.486 56.769 56.287 -0.007 0.000 1.004 524 K CB -0.010 32.491 32.500 0.003 0.000 0.810 524 K HN 0.176 nan 8.250 nan 0.000 0.497 525 S N -0.382 115.317 115.700 -0.001 0.000 2.558 525 S HA 0.063 4.583 4.470 0.082 0.000 0.217 525 S C 0.604 175.201 174.600 -0.004 0.000 0.975 525 S CA -0.590 57.610 58.200 -0.001 0.000 0.912 525 S CB -0.373 62.827 63.200 -0.001 0.000 0.776 525 S HN 0.341 nan 8.310 nan 0.000 0.526 526 c N 3.496 122.094 118.600 -0.003 0.000 2.499 526 c HA 0.439 5.058 4.570 0.082 0.000 0.386 526 c C 1.689 175.769 174.090 -0.017 0.000 1.293 526 c CA -0.770 55.556 56.329 -0.005 0.000 1.884 526 c CB 0.576 43.101 42.510 0.025 0.000 2.509 526 c HN 0.450 nan 8.230 nan 0.000 0.566 527 K N 1.595 121.980 120.400 -0.026 0.000 2.116 527 K HA 0.015 4.384 4.320 0.082 0.000 0.203 527 K C 0.608 177.181 176.600 -0.044 0.000 1.052 527 K CA 1.156 57.428 56.287 -0.026 0.000 0.952 527 K CB 0.034 32.520 32.500 -0.023 0.000 0.729 527 K HN 0.776 nan 8.250 nan 0.000 0.446 528 Q N -1.423 118.332 119.800 -0.074 0.000 2.544 528 Q HA 0.510 4.899 4.340 0.082 0.000 0.291 528 Q C -1.383 174.512 176.000 -0.175 0.000 1.068 528 Q CA -0.864 54.853 55.803 -0.143 0.000 0.785 528 Q CB 2.067 30.725 28.738 -0.134 0.000 1.481 528 Q HN -0.053 nan 8.270 nan 0.000 0.430 529 F N 0.176 119.762 119.950 -0.607 0.000 2.569 529 F HA 0.543 5.119 4.527 0.082 0.000 0.312 529 F C -1.194 174.244 175.800 -0.603 0.000 1.109 529 F CA -0.238 57.377 58.000 -0.642 0.000 0.919 529 F CB 2.358 40.881 39.000 -0.795 0.000 1.211 529 F HN 0.414 nan 8.300 nan 0.000 0.446 530 T N 5.052 119.024 114.554 -0.971 0.000 2.807 530 T HA 0.564 4.963 4.350 0.082 0.000 0.279 530 T C -1.118 173.088 174.700 -0.823 0.000 0.993 530 T CA -0.560 61.138 62.100 -0.669 0.000 0.970 530 T CB 1.582 70.172 68.868 -0.464 0.000 0.950 530 T HN 0.326 nan 8.240 nan 0.000 0.441 531 V N 4.636 124.212 119.914 -0.563 0.000 2.370 531 V HA 0.389 4.558 4.120 0.082 0.000 0.283 531 V C -0.174 175.636 176.094 -0.472 0.000 1.023 531 V CA -0.988 60.914 62.300 -0.664 0.000 0.857 531 V CB 1.281 32.446 31.823 -1.097 0.000 0.985 531 V HN 0.775 nan 8.190 nan 0.000 0.443 532 N N 4.746 123.204 118.700 -0.404 0.000 2.609 532 N HA 0.350 5.139 4.740 0.082 0.000 0.234 532 N C -0.742 174.644 175.510 -0.206 0.000 1.001 532 N CA -0.385 52.512 53.050 -0.255 0.000 0.926 532 N CB 1.902 40.267 38.487 -0.203 0.000 1.130 532 N HN 0.504 nan 8.380 nan 0.000 0.510 533 L N 2.143 123.275 121.223 -0.152 0.000 2.326 533 L HA 0.452 4.842 4.340 0.082 0.000 0.278 533 L C 0.249 177.144 176.870 0.042 0.000 1.092 533 L CA 0.105 54.916 54.840 -0.048 0.000 0.810 533 L CB 0.854 42.933 42.059 0.032 0.000 1.153 533 L HN 0.537 nan 8.230 nan 0.000 0.439 534 S N 2.437 118.198 115.700 0.102 0.000 2.638 534 S HA 0.498 5.017 4.470 0.082 0.000 0.274 534 S C -1.083 173.663 174.600 0.244 0.000 1.157 534 S CA -0.737 57.549 58.200 0.143 0.000 0.826 534 S CB 1.453 64.706 63.200 0.088 0.000 1.139 534 S HN 0.748 nan 8.310 nan 0.000 0.474 535 H N 1.398 120.547 119.070 0.133 0.000 2.569 535 H HA 0.514 5.119 4.556 0.082 0.000 0.247 535 H C -3.118 172.277 175.328 0.113 0.000 1.346 535 H CA -1.813 54.334 56.048 0.165 0.000 1.502 535 H CB 0.678 30.528 29.762 0.148 0.000 1.512 535 H HN 0.378 nan 8.280 nan 0.000 0.502 536 P HA 0.246 nan 4.420 nan 0.000 0.272 536 P C 0.487 177.951 177.300 0.273 0.000 1.248 536 P CA 1.226 64.447 63.100 0.201 0.000 0.799 536 P CB 0.622 32.395 31.700 0.121 0.000 0.997 537 G N 0.672 109.575 108.800 0.172 0.000 2.627 537 G HA2 -0.146 3.864 3.960 0.082 0.000 0.214 537 G HA3 -0.146 3.864 3.960 0.082 0.000 0.214 537 G C -0.218 174.755 174.900 0.120 0.000 1.331 537 G CA 0.125 45.323 45.100 0.163 0.000 0.891 537 G HN 0.715 nan 8.290 nan 0.000 0.539 538 N N -1.333 117.420 118.700 0.089 0.000 2.184 538 N HA 0.327 5.116 4.740 0.082 0.000 0.234 538 N C 0.307 175.811 175.510 -0.009 0.000 1.282 538 N CA -0.328 52.738 53.050 0.027 0.000 0.877 538 N CB 0.486 38.987 38.487 0.024 0.000 1.184 538 N HN 0.588 nan 8.380 nan 0.000 0.510 539 L N 1.915 123.145 121.223 0.011 0.000 2.319 539 L HA 0.460 4.850 4.340 0.082 0.000 0.280 539 L C -2.054 174.723 176.870 -0.156 0.000 1.099 539 L CA -1.763 53.066 54.840 -0.019 0.000 0.828 539 L CB 0.752 42.848 42.059 0.062 0.000 1.150 539 L HN -0.021 nan 8.230 nan 0.000 0.442 540 P HA 0.066 nan 4.420 nan 0.000 0.274 540 P C -0.020 177.203 177.300 -0.128 0.000 1.246 540 P CA -0.618 62.398 63.100 -0.139 0.000 0.795 540 P CB 0.573 32.229 31.700 -0.073 0.000 1.006 541 K N 1.447 121.777 120.400 -0.118 0.000 2.280 541 K HA -0.153 4.217 4.320 0.082 0.000 0.202 541 K C 0.933 177.520 176.600 -0.022 0.000 1.047 541 K CA 1.566 57.811 56.287 -0.069 0.000 0.942 541 K CB -0.693 31.786 32.500 -0.034 0.000 0.739 541 K HN 0.293 nan 8.250 nan 0.000 0.457 542 N N 1.498 120.188 118.700 -0.018 0.000 2.461 542 N HA -0.099 4.691 4.740 0.082 0.000 0.188 542 N C 1.496 177.009 175.510 0.006 0.000 1.134 542 N CA 1.118 54.170 53.050 0.003 0.000 0.878 542 N CB 0.391 38.878 38.487 0.001 0.000 0.972 542 N HN 0.314 nan 8.380 nan 0.000 0.456 543 V N -4.410 115.501 119.914 -0.005 0.000 3.484 543 V HA 0.453 4.622 4.120 0.082 0.000 0.252 543 V C 0.814 176.912 176.094 0.007 0.000 1.282 543 V CA 0.238 62.540 62.300 0.003 0.000 1.104 543 V CB -0.148 31.677 31.823 0.003 0.000 0.868 543 V HN 0.150 nan 8.190 nan 0.000 0.457 544 M N 2.357 121.952 119.600 -0.009 0.000 4.389 544 M HA 0.687 5.216 4.480 0.082 0.000 0.505 544 M C -0.085 176.140 176.300 -0.124 0.000 2.125 544 M CA -0.147 55.139 55.300 -0.024 0.000 0.468 544 M CB 0.343 32.978 32.600 0.059 0.000 1.449 544 M HN 0.332 nan 8.290 nan 0.000 0.568 545 G N 1.208 109.954 108.800 -0.091 0.000 2.390 545 G HA2 0.566 4.575 3.960 0.082 0.000 0.270 545 G HA3 0.566 4.575 3.960 0.082 0.000 0.270 545 G C -0.920 173.939 174.900 -0.069 0.000 1.211 545 G CA -0.193 44.872 45.100 -0.058 0.000 0.842 545 G HN 0.652 nan 8.290 nan 0.000 0.519 546 H N 0.735 119.978 119.070 0.288 0.000 2.797 546 H HA 0.453 5.059 4.556 0.082 0.000 0.372 546 H C -0.119 175.382 175.328 0.287 0.000 1.168 546 H CA -0.829 55.365 56.048 0.243 0.000 1.163 546 H CB 2.413 32.275 29.762 0.166 0.000 1.778 546 H HN 0.678 nan 8.280 nan 0.000 0.551 547 N N -0.167 118.801 118.700 0.447 0.000 3.038 547 N HA 0.258 5.047 4.740 0.082 0.000 0.307 547 N C -1.617 174.203 175.510 0.516 0.000 1.441 547 N CA -0.950 52.348 53.050 0.414 0.000 0.772 547 N CB 1.632 40.308 38.487 0.314 0.000 1.651 547 N HN 0.655 nan 8.380 nan 0.000 0.593 548 W N 0.331 121.753 121.300 0.203 0.000 2.619 548 W HA 0.693 5.394 4.660 0.067 0.000 0.327 548 W C -1.929 174.588 176.519 -0.003 0.000 1.027 548 W CA -0.511 56.903 57.345 0.115 0.000 1.233 548 W CB 1.249 30.721 29.460 0.020 0.000 1.370 548 W HN 0.341 nan 8.180 nan 0.000 0.453 549 V N 7.476 126.990 119.914 -0.667 0.000 2.588 549 V HA 0.461 4.630 4.120 0.082 0.000 0.304 549 V C -0.723 174.681 176.094 -1.150 0.000 1.042 549 V CA -1.075 60.739 62.300 -0.811 0.000 0.877 549 V CB 1.754 32.968 31.823 -1.014 0.000 0.996 549 V HN 0.511 nan 8.190 nan 0.000 0.425 550 L N 4.597 125.364 121.223 -0.759 0.000 2.333 550 L HA 0.843 5.233 4.340 0.082 0.000 0.280 550 L C -0.113 176.641 176.870 -0.193 0.000 1.004 550 L CA 0.155 54.657 54.840 -0.562 0.000 0.820 550 L CB 1.892 43.598 42.059 -0.588 0.000 1.247 550 L HN 0.950 nan 8.230 nan 0.000 0.416 551 S N 1.543 117.256 115.700 0.022 0.000 2.671 551 S HA 0.541 5.060 4.470 0.082 0.000 0.277 551 S C -0.360 174.368 174.600 0.214 0.000 1.165 551 S CA -0.360 57.920 58.200 0.133 0.000 0.822 551 S CB 1.772 65.087 63.200 0.191 0.000 1.150 551 S HN 0.681 nan 8.310 nan 0.000 0.479 552 T N -0.621 114.025 114.554 0.154 0.000 2.900 552 T HA 0.535 4.934 4.350 0.082 0.000 0.307 552 T C 1.679 176.355 174.700 -0.041 0.000 1.065 552 T CA -0.096 61.989 62.100 -0.025 0.000 1.105 552 T CB 0.449 69.250 68.868 -0.111 0.000 0.979 552 T HN 1.414 nan 8.240 nan 0.000 0.544 553 A N 2.258 125.011 122.820 -0.111 0.000 1.940 553 A HA 0.113 4.483 4.320 0.082 0.000 0.219 553 A C 2.673 180.204 177.584 -0.087 0.000 1.176 553 A CA 1.908 53.892 52.037 -0.088 0.000 0.631 553 A CB -1.504 17.435 19.000 -0.101 0.000 0.814 553 A HN 1.317 nan 8.150 nan 0.000 0.446 554 A N -0.591 122.177 122.820 -0.087 0.000 1.969 554 A HA -0.138 4.231 4.320 0.082 0.000 0.218 554 A C 1.697 179.248 177.584 -0.055 0.000 1.169 554 A CA 1.764 53.760 52.037 -0.070 0.000 0.635 554 A CB -0.375 18.586 19.000 -0.065 0.000 0.810 554 A HN 0.437 nan 8.150 nan 0.000 0.445 555 D N -1.234 119.143 120.400 -0.039 0.000 2.323 555 D HA 0.000 4.689 4.640 0.082 0.000 0.209 555 D C 1.743 178.026 176.300 -0.029 0.000 0.973 555 D CA 0.588 54.578 54.000 -0.017 0.000 0.874 555 D CB -0.110 40.701 40.800 0.018 0.000 0.930 555 D HN 0.546 nan 8.370 nan 0.000 0.521 556 M N 0.470 120.029 119.600 -0.068 0.000 2.065 556 M HA -0.275 4.255 4.480 0.082 0.000 0.259 556 M C 1.921 178.083 176.300 -0.230 0.000 1.071 556 M CA 1.723 56.916 55.300 -0.179 0.000 1.109 556 M CB 0.014 32.423 32.600 -0.318 0.000 1.313 556 M HN -0.143 nan 8.290 nan 0.000 0.408 557 Q N -0.495 119.192 119.800 -0.188 0.000 2.135 557 Q HA -0.126 4.263 4.340 0.082 0.000 0.204 557 Q C 2.013 177.957 176.000 -0.093 0.000 0.981 557 Q CA 1.456 57.166 55.803 -0.157 0.000 0.856 557 Q CB -0.507 28.159 28.738 -0.121 0.000 0.902 557 Q HN 0.798 nan 8.270 nan 0.000 0.425 558 G N 0.149 108.912 108.800 -0.061 0.000 2.408 558 G HA2 -0.200 3.809 3.960 0.082 0.000 0.217 558 G HA3 -0.200 3.809 3.960 0.082 0.000 0.217 558 G C 1.501 176.399 174.900 -0.004 0.000 1.150 558 G CA 0.696 45.780 45.100 -0.027 0.000 0.776 558 G HN 0.203 nan 8.290 nan 0.000 0.542 559 V N 0.430 120.349 119.914 0.009 0.000 2.332 559 V HA -0.176 3.994 4.120 0.082 0.000 0.248 559 V C 2.995 179.132 176.094 0.072 0.000 1.055 559 V CA 1.540 63.877 62.300 0.062 0.000 1.038 559 V CB -0.342 31.570 31.823 0.148 0.000 0.651 559 V HN 0.250 nan 8.190 nan 0.000 0.450 560 V N -0.428 119.496 119.914 0.016 0.000 2.307 560 V HA -0.242 3.928 4.120 0.082 0.000 0.245 560 V C 2.578 178.692 176.094 0.033 0.000 1.045 560 V CA 2.562 64.876 62.300 0.024 0.000 1.024 560 V CB -0.836 30.924 31.823 -0.105 0.000 0.651 560 V HN 0.607 nan 8.190 nan 0.000 0.449 561 T N -0.033 114.521 114.554 0.001 0.000 2.665 561 T HA -0.219 4.180 4.350 0.082 0.000 0.268 561 T C 1.585 176.304 174.700 0.031 0.000 1.035 561 T CA 1.908 64.014 62.100 0.010 0.000 1.151 561 T CB -0.399 68.466 68.868 -0.006 0.000 0.862 561 T HN 0.474 nan 8.240 nan 0.000 0.438 562 D N 0.524 120.942 120.400 0.031 0.000 2.269 562 D HA 0.042 4.731 4.640 0.082 0.000 0.208 562 D C 2.268 178.599 176.300 0.052 0.000 0.963 562 D CA 0.788 54.809 54.000 0.034 0.000 0.864 562 D CB -0.675 40.140 40.800 0.025 0.000 0.936 562 D HN 0.490 nan 8.370 nan 0.000 0.505 563 G N 0.410 109.257 108.800 0.078 0.000 2.421 563 G HA2 -0.187 3.823 3.960 0.082 0.000 0.217 563 G HA3 -0.187 3.823 3.960 0.082 0.000 0.217 563 G C 1.552 176.557 174.900 0.175 0.000 1.143 563 G CA 0.159 45.329 45.100 0.117 0.000 0.784 563 G HN 0.088 nan 8.290 nan 0.000 0.541 564 M N 1.291 120.994 119.600 0.171 0.000 2.108 564 M HA -0.038 4.491 4.480 0.082 0.000 0.261 564 M C 2.937 179.340 176.300 0.171 0.000 1.066 564 M CA 1.437 56.873 55.300 0.227 0.000 1.107 564 M CB -0.946 31.722 32.600 0.113 0.000 1.356 564 M HN 0.336 nan 8.290 nan 0.000 0.406 565 A N -0.971 121.904 122.820 0.091 0.000 1.930 565 A HA -0.105 4.265 4.320 0.082 0.000 0.217 565 A C 2.394 179.992 177.584 0.025 0.000 1.175 565 A CA 2.014 54.081 52.037 0.050 0.000 0.627 565 A CB -0.695 18.325 19.000 0.032 0.000 0.815 565 A HN 0.498 nan 8.150 nan 0.000 0.443 566 S N -1.129 114.581 115.700 0.018 0.000 2.428 566 S HA 0.310 4.830 4.470 0.082 0.000 0.230 566 S C 1.435 175.975 174.600 -0.100 0.000 1.014 566 S CA 0.885 59.068 58.200 -0.027 0.000 0.957 566 S CB -0.652 62.536 63.200 -0.020 0.000 0.784 566 S HN 1.563 nan 8.310 nan 0.000 0.499 567 G N 1.354 110.077 108.800 -0.129 0.000 2.601 567 G HA2 -0.257 3.752 3.960 0.082 0.000 0.252 567 G HA3 -0.257 3.752 3.960 0.082 0.000 0.252 567 G C 0.387 174.744 174.900 -0.905 0.000 1.294 567 G CA -0.038 44.814 45.100 -0.412 0.000 0.912 567 G HN 0.302 nan 8.290 nan 0.000 0.574 568 L N 0.437 121.140 121.223 -0.867 0.000 1.990 568 L HA -0.038 4.351 4.340 0.082 0.000 0.213 568 L C 2.588 179.247 176.870 -0.351 0.000 1.072 568 L CA 3.174 57.613 54.840 -0.670 0.000 0.755 568 L CB -1.053 40.849 42.059 -0.261 0.000 0.889 568 L HN 0.631 nan 8.230 nan 0.000 0.432 569 D N -0.457 119.810 120.400 -0.222 0.000 2.221 569 D HA -0.150 4.540 4.640 0.082 0.000 0.204 569 D C 1.383 177.619 176.300 -0.106 0.000 0.982 569 D CA 1.030 54.956 54.000 -0.122 0.000 0.857 569 D CB -0.011 40.738 40.800 -0.085 0.000 0.934 569 D HN 0.334 nan 8.370 nan 0.000 0.475 570 K N 0.780 121.089 120.400 -0.153 0.000 2.514 570 K HA 0.053 4.423 4.320 0.082 0.000 0.207 570 K C -0.374 176.182 176.600 -0.074 0.000 1.035 570 K CA -0.229 56.004 56.287 -0.090 0.000 1.113 570 K CB 0.785 33.239 32.500 -0.077 0.000 0.846 570 K HN -0.118 nan 8.250 nan 0.000 0.491 571 D N 0.545 120.884 120.400 -0.102 0.000 2.811 571 D HA -0.228 4.461 4.640 0.082 0.000 0.231 571 D C -0.569 175.813 176.300 0.136 0.000 1.157 571 D CA 0.796 54.811 54.000 0.025 0.000 0.716 571 D CB -1.745 39.119 40.800 0.106 0.000 1.077 571 D HN 0.360 nan 8.370 nan 0.000 0.428 572 Y N -3.257 117.065 120.300 0.037 0.000 3.929 572 Y HA -0.286 4.312 4.550 0.081 0.000 0.225 572 Y C 0.470 176.398 175.900 0.046 0.000 1.200 572 Y CA 0.522 58.647 58.100 0.042 0.000 1.791 572 Y CB -1.660 36.835 38.460 0.059 0.000 1.561 572 Y HN 0.335 nan 8.280 nan 0.000 0.657 573 L N 0.381 121.659 121.223 0.092 0.000 2.362 573 L HA 0.355 4.744 4.340 0.082 0.000 0.275 573 L C 0.427 177.294 176.870 -0.006 0.000 0.998 573 L CA -1.106 53.751 54.840 0.029 0.000 0.820 573 L CB 1.782 43.786 42.059 -0.090 0.000 1.270 573 L HN -0.020 nan 8.230 nan 0.000 0.415 574 K N 4.418 124.821 120.400 0.005 0.000 2.412 574 K HA 0.185 4.555 4.320 0.082 0.000 0.284 574 K C -2.340 174.246 176.600 -0.024 0.000 1.046 574 K CA -1.270 55.014 56.287 -0.004 0.000 0.999 574 K CB 0.798 33.304 32.500 0.009 0.000 0.941 574 K HN 0.182 nan 8.250 nan 0.000 0.474 575 P HA -0.042 nan 4.420 nan 0.000 0.266 575 P C -0.918 176.383 177.300 0.002 0.000 1.195 575 P CA 0.401 63.495 63.100 -0.011 0.000 0.768 575 P CB 0.346 32.047 31.700 0.002 0.000 0.838 576 D N -0.720 119.690 120.400 0.016 0.000 2.882 576 D HA -0.191 4.498 4.640 0.082 0.000 0.229 576 D C 0.008 176.321 176.300 0.021 0.000 1.167 576 D CA 1.046 55.066 54.000 0.032 0.000 0.759 576 D CB -1.430 39.389 40.800 0.033 0.000 1.088 576 D HN 0.462 nan 8.370 nan 0.000 0.425 577 D N 0.509 120.911 120.400 0.002 0.000 2.426 577 D HA 0.023 4.712 4.640 0.082 0.000 0.261 577 D C 1.331 177.644 176.300 0.020 0.000 1.245 577 D CA 0.745 54.749 54.000 0.006 0.000 0.917 577 D CB 0.696 41.492 40.800 -0.007 0.000 1.123 577 D HN 0.193 nan 8.370 nan 0.000 0.508 578 S N 3.912 119.627 115.700 0.025 0.000 2.469 578 S HA -0.148 4.372 4.470 0.082 0.000 0.238 578 S C 1.566 176.186 174.600 0.034 0.000 0.998 578 S CA 0.605 58.824 58.200 0.031 0.000 0.957 578 S CB 0.063 63.279 63.200 0.028 0.000 0.764 578 S HN 0.517 nan 8.310 nan 0.000 0.514 579 R N 0.336 120.856 120.500 0.032 0.000 2.246 579 R HA 0.256 4.646 4.340 0.082 0.000 0.199 579 R C -0.213 176.111 176.300 0.041 0.000 0.984 579 R CA 0.129 56.252 56.100 0.039 0.000 1.015 579 R CB 0.057 30.380 30.300 0.039 0.000 0.930 579 R HN 0.268 nan 8.270 nan 0.000 0.475 580 V N 2.471 122.402 119.914 0.028 0.000 2.415 580 V HA 0.001 4.170 4.120 0.082 0.000 0.267 580 V C 1.556 177.656 176.094 0.010 0.000 1.042 580 V CA 0.334 62.640 62.300 0.011 0.000 1.000 580 V CB 0.710 32.524 31.823 -0.016 0.000 1.015 580 V HN 0.255 nan 8.190 nan 0.000 0.478 581 I N 3.675 124.219 120.570 -0.044 0.000 2.315 581 I HA 0.050 4.269 4.170 0.082 0.000 0.248 581 I C 1.096 177.121 176.117 -0.153 0.000 1.117 581 I CA 1.294 62.526 61.300 -0.113 0.000 1.404 581 I CB 0.041 37.912 38.000 -0.214 0.000 1.071 581 I HN 0.718 nan 8.210 nan 0.000 0.419 582 A N 0.115 122.858 122.820 -0.129 0.000 2.577 582 A HA 0.640 5.009 4.320 0.082 0.000 0.297 582 A C -1.237 176.443 177.584 0.159 0.000 1.060 582 A CA -0.505 51.528 52.037 -0.006 0.000 0.697 582 A CB 0.830 19.742 19.000 -0.147 0.000 1.281 582 A HN 0.487 nan 8.150 nan 0.000 0.402 583 H N -1.220 117.915 119.070 0.109 0.000 3.046 583 H HA 0.803 5.405 4.556 0.077 0.000 0.361 583 H C -0.178 175.265 175.328 0.191 0.000 1.235 583 H CA -0.190 55.941 56.048 0.139 0.000 1.146 583 H CB 1.182 30.958 29.762 0.024 0.000 1.859 583 H HN 0.803 nan 8.280 nan 0.000 0.548 584 T N -0.539 114.152 114.554 0.229 0.000 2.881 584 T HA 0.377 4.776 4.350 0.082 0.000 0.278 584 T C 0.196 174.999 174.700 0.172 0.000 0.982 584 T CA -1.185 60.993 62.100 0.131 0.000 0.989 584 T CB 1.054 70.030 68.868 0.181 0.000 1.058 584 T HN 0.646 nan 8.240 nan 0.000 0.529 585 K N 0.104 120.573 120.400 0.114 0.000 2.230 585 K HA 0.302 4.672 4.320 0.082 0.000 0.253 585 K C -0.037 176.665 176.600 0.170 0.000 1.008 585 K CA -0.769 55.600 56.287 0.135 0.000 0.910 585 K CB 0.194 32.742 32.500 0.081 0.000 0.994 585 K HN 0.448 nan 8.250 nan 0.000 0.495 586 L N 3.308 124.626 121.223 0.158 0.000 2.453 586 L HA 0.212 4.602 4.340 0.082 0.000 0.272 586 L C -0.515 176.435 176.870 0.134 0.000 1.182 586 L CA 0.457 55.394 54.840 0.161 0.000 0.858 586 L CB 0.000 42.137 42.059 0.130 0.000 1.120 586 L HN 0.445 nan 8.230 nan 0.000 0.474 587 I N 2.057 122.726 120.570 0.165 0.000 2.545 587 I HA 0.821 5.041 4.170 0.082 0.000 0.292 587 I C 0.308 176.470 176.117 0.076 0.000 1.040 587 I CA -0.699 60.681 61.300 0.132 0.000 1.068 587 I CB 1.733 39.844 38.000 0.185 0.000 1.251 587 I HN 0.639 nan 8.210 nan 0.000 0.424 588 G N 2.537 111.289 108.800 -0.080 0.000 2.531 588 G HA2 0.513 4.522 3.960 0.082 0.000 0.313 588 G HA3 0.513 4.522 3.960 0.082 0.000 0.313 588 G C -0.278 174.254 174.900 -0.613 0.000 1.238 588 G CA -0.641 44.242 45.100 -0.362 0.000 0.994 588 G HN 0.904 nan 8.290 nan 0.000 0.493 589 S N -1.371 113.784 115.700 -0.909 0.000 2.552 589 S HA 0.396 4.916 4.470 0.082 0.000 0.289 589 S C 1.364 175.877 174.600 -0.144 0.000 1.304 589 S CA 0.658 58.566 58.200 -0.486 0.000 1.063 589 S CB 0.806 63.866 63.200 -0.232 0.000 0.848 589 S HN 2.467 nan 8.310 nan 0.000 0.499 590 G N 1.554 110.349 108.800 -0.008 0.000 2.176 590 G HA2 -0.199 3.810 3.960 0.082 0.000 0.253 590 G HA3 -0.199 3.810 3.960 0.082 0.000 0.253 590 G C -0.221 174.686 174.900 0.011 0.000 0.979 590 G CA 0.236 45.341 45.100 0.009 0.000 0.641 590 G HN 0.811 nan 8.290 nan 0.000 0.530 591 E N 0.144 120.354 120.200 0.016 0.000 2.221 591 E HA 0.657 5.056 4.350 0.082 0.000 0.268 591 E C 0.051 176.690 176.600 0.064 0.000 0.933 591 E CA -0.632 55.783 56.400 0.025 0.000 0.809 591 E CB 1.470 31.173 29.700 0.004 0.000 1.190 591 E HN 0.542 nan 8.360 nan 0.000 0.406 592 K N 0.635 121.064 120.400 0.049 0.000 2.556 592 K HA 0.659 5.028 4.320 0.082 0.000 0.274 592 K C -1.775 174.845 176.600 0.033 0.000 0.966 592 K CA -0.931 55.387 56.287 0.051 0.000 0.865 592 K CB 2.201 34.719 32.500 0.029 0.000 1.444 592 K HN 0.345 nan 8.250 nan 0.000 0.433 593 D N -0.203 120.211 120.400 0.024 0.000 2.769 593 D HA 0.391 5.080 4.640 0.082 0.000 0.219 593 D C -1.720 174.562 176.300 -0.030 0.000 1.245 593 D CA -0.180 53.825 54.000 0.008 0.000 0.801 593 D CB 2.566 43.389 40.800 0.039 0.000 1.598 593 D HN 0.566 nan 8.370 nan 0.000 0.485 594 S N 0.791 116.459 115.700 -0.052 0.000 2.542 594 S HA 0.769 5.288 4.470 0.082 0.000 0.293 594 S C -1.423 173.126 174.600 -0.085 0.000 1.089 594 S CA -0.715 57.424 58.200 -0.102 0.000 0.961 594 S CB 1.945 65.072 63.200 -0.122 0.000 1.062 594 S HN 0.398 nan 8.310 nan 0.000 0.483 595 V N 2.440 122.289 119.914 -0.108 0.000 2.709 595 V HA 0.713 4.883 4.120 0.082 0.000 0.308 595 V C -0.891 175.185 176.094 -0.030 0.000 1.062 595 V CA -0.118 62.162 62.300 -0.033 0.000 0.901 595 V CB 2.276 34.126 31.823 0.044 0.000 1.003 595 V HN 0.923 nan 8.190 nan 0.000 0.425 596 T N 7.433 121.988 114.554 0.003 0.000 2.829 596 T HA 0.766 5.165 4.350 0.082 0.000 0.280 596 T C -0.947 173.821 174.700 0.115 0.000 0.999 596 T CA -0.099 61.978 62.100 -0.039 0.000 0.983 596 T CB 0.958 69.767 68.868 -0.099 0.000 0.968 596 T HN 0.679 nan 8.240 nan 0.000 0.446 597 F N -0.521 119.448 119.950 0.031 0.000 2.613 597 F HA 0.646 5.194 4.527 0.035 0.000 0.310 597 F C -0.828 175.003 175.800 0.052 0.000 1.085 597 F CA -1.497 56.533 58.000 0.050 0.000 0.945 597 F CB 0.818 39.866 39.000 0.080 0.000 1.298 597 F HN 0.208 nan 8.300 nan 0.000 0.455 598 D N 2.005 122.517 120.400 0.187 0.000 2.401 598 D HA 0.135 4.824 4.640 0.082 0.000 0.254 598 D C 1.289 177.684 176.300 0.159 0.000 1.192 598 D CA 0.037 54.094 54.000 0.096 0.000 0.885 598 D CB 2.054 42.912 40.800 0.097 0.000 1.147 598 D HN 0.502 nan 8.370 nan 0.000 0.478 599 V N 2.499 122.433 119.914 0.034 0.000 2.867 599 V HA -0.229 3.941 4.120 0.082 0.000 0.260 599 V C 2.279 178.412 176.094 0.066 0.000 1.099 599 V CA 1.927 64.253 62.300 0.043 0.000 1.122 599 V CB -0.617 31.194 31.823 -0.021 0.000 0.708 599 V HN 0.609 nan 8.190 nan 0.000 0.490 600 S N -0.516 115.223 115.700 0.065 0.000 2.547 600 S HA -0.126 4.394 4.470 0.082 0.000 0.235 600 S C 1.735 176.381 174.600 0.077 0.000 0.980 600 S CA 0.800 59.036 58.200 0.061 0.000 0.941 600 S CB -0.381 62.849 63.200 0.050 0.000 0.763 600 S HN 0.633 nan 8.310 nan 0.000 0.532 601 K N 0.334 120.797 120.400 0.105 0.000 2.296 601 K HA 0.215 4.585 4.320 0.082 0.000 0.200 601 K C 0.341 176.980 176.600 0.066 0.000 1.048 601 K CA 0.392 56.736 56.287 0.096 0.000 0.966 601 K CB -0.134 32.438 32.500 0.119 0.000 0.754 601 K HN 0.443 nan 8.250 nan 0.000 0.466 602 L N 1.628 122.875 121.223 0.040 0.000 2.360 602 L HA 0.309 4.698 4.340 0.082 0.000 0.271 602 L C -0.046 176.894 176.870 0.117 0.000 1.057 602 L CA -0.777 54.065 54.840 0.004 0.000 0.803 602 L CB 1.307 43.298 42.059 -0.113 0.000 1.207 602 L HN 0.019 nan 8.230 nan 0.000 0.445 603 K N 0.096 120.635 120.400 0.232 0.000 2.433 603 K HA 0.563 4.932 4.320 0.082 0.000 0.252 603 K C -1.109 175.597 176.600 0.178 0.000 1.015 603 K CA -1.004 55.381 56.287 0.164 0.000 0.860 603 K CB 1.904 34.484 32.500 0.133 0.000 1.359 603 K HN 0.425 nan 8.250 nan 0.000 0.452 604 E N -0.365 119.898 120.200 0.105 0.000 2.349 604 E HA 0.261 4.660 4.350 0.082 0.000 0.265 604 E C 0.423 177.064 176.600 0.069 0.000 1.064 604 E CA 0.200 56.653 56.400 0.087 0.000 0.886 604 E CB 0.904 30.636 29.700 0.054 0.000 1.036 604 E HN 0.923 nan 8.360 nan 0.000 0.413 605 G N 1.502 110.334 108.800 0.053 0.000 2.253 605 G HA2 -0.309 3.700 3.960 0.082 0.000 0.251 605 G HA3 -0.309 3.700 3.960 0.082 0.000 0.251 605 G C 0.328 175.216 174.900 -0.019 0.000 0.998 605 G CA 0.628 45.738 45.100 0.017 0.000 0.621 605 G HN 0.509 nan 8.290 nan 0.000 0.524 606 E N 1.405 121.589 120.200 -0.026 0.000 2.343 606 E HA 0.546 4.945 4.350 0.082 0.000 0.269 606 E C 0.289 176.711 176.600 -0.296 0.000 1.047 606 E CA -0.266 56.001 56.400 -0.221 0.000 0.874 606 E CB 0.409 29.876 29.700 -0.387 0.000 1.033 606 E HN 0.321 nan 8.360 nan 0.000 0.409 607 Q N 3.194 122.767 119.800 -0.379 0.000 2.314 607 Q HA 0.249 4.639 4.340 0.082 0.000 0.259 607 Q C -1.007 174.715 176.000 -0.463 0.000 0.951 607 Q CA -0.425 55.219 55.803 -0.266 0.000 0.909 607 Q CB 1.103 29.761 28.738 -0.135 0.000 1.236 607 Q HN 0.527 nan 8.270 nan 0.000 0.444 608 Y N 1.335 121.651 120.300 0.026 0.000 2.387 608 Y HA 0.444 5.039 4.550 0.075 0.000 0.336 608 Y C 0.288 176.218 175.900 0.050 0.000 1.067 608 Y CA -0.898 57.221 58.100 0.033 0.000 1.114 608 Y CB 1.375 39.858 38.460 0.038 0.000 1.208 608 Y HN 0.364 nan 8.280 nan 0.000 0.458 609 M N 4.527 124.233 119.600 0.176 0.000 2.336 609 M HA 0.359 4.888 4.480 0.082 0.000 0.342 609 M C -0.876 175.532 176.300 0.179 0.000 1.128 609 M CA -1.014 54.359 55.300 0.122 0.000 1.016 609 M CB 1.009 33.634 32.600 0.043 0.000 1.665 609 M HN 0.646 nan 8.290 nan 0.000 0.445 610 F N 2.471 122.424 119.950 0.004 0.000 2.480 610 F HA 0.943 5.516 4.527 0.078 0.000 0.329 610 F C -1.259 174.519 175.800 -0.036 0.000 1.091 610 F CA -1.300 56.490 58.000 -0.350 0.000 0.972 610 F CB 1.081 39.745 39.000 -0.560 0.000 1.150 610 F HN 0.498 nan 8.300 nan 0.000 0.467 611 F N 0.939 120.781 119.950 -0.180 0.000 2.693 611 F HA 0.506 5.080 4.527 0.079 0.000 0.309 611 F C -1.226 174.673 175.800 0.166 0.000 1.129 611 F CA -2.153 55.840 58.000 -0.012 0.000 0.948 611 F CB 0.149 39.075 39.000 -0.123 0.000 1.315 611 F HN 0.829 nan 8.300 nan 0.000 0.447 612 C N 2.404 121.951 119.300 0.412 0.000 2.566 612 C HA 0.479 4.988 4.460 0.082 0.000 0.393 612 C C 1.654 176.894 174.990 0.417 0.000 1.309 612 C CA 0.636 59.857 59.018 0.339 0.000 1.801 612 C CB -0.579 27.268 27.740 0.178 0.000 2.493 612 C HN 0.986 nan 8.230 nan 0.000 0.575 613 S N 2.606 118.531 115.700 0.376 0.000 2.503 613 S HA 0.056 4.575 4.470 0.082 0.000 0.217 613 S C 0.351 175.178 174.600 0.379 0.000 0.999 613 S CA 0.077 58.552 58.200 0.459 0.000 0.914 613 S CB -0.201 63.217 63.200 0.364 0.000 0.782 613 S HN 0.871 nan 8.310 nan 0.000 0.520 614 E N 2.001 122.405 120.200 0.341 0.000 2.324 614 E HA 0.303 4.703 4.350 0.082 0.000 0.271 614 E C -0.566 175.962 176.600 -0.120 0.000 1.028 614 E CA -0.263 56.282 56.400 0.241 0.000 0.890 614 E CB 0.330 30.195 29.700 0.275 0.000 1.004 614 E HN 0.431 nan 8.360 nan 0.000 0.431 615 L N 4.949 125.841 121.223 -0.551 0.000 2.513 615 L HA 0.062 4.451 4.340 0.082 0.000 0.272 615 L C 0.621 177.289 176.870 -0.338 0.000 1.187 615 L CA -0.233 54.108 54.840 -0.831 0.000 0.895 615 L CB 0.051 41.659 42.059 -0.751 0.000 1.147 615 L HN 0.859 nan 8.230 nan 0.000 0.483 616 C N 0.078 119.248 119.300 -0.217 0.000 3.722 616 C HA 0.736 5.245 4.460 0.082 0.000 0.279 616 C C 0.552 175.570 174.990 0.046 0.000 1.819 616 C CA -0.172 58.854 59.018 0.013 0.000 1.744 616 C CB -0.619 27.222 27.740 0.168 0.000 3.247 616 C HN 1.110 nan 8.230 nan 0.000 0.549 617 G N 0.962 109.767 108.800 0.008 0.000 2.315 617 G HA2 0.078 4.088 3.960 0.082 0.000 0.296 617 G HA3 0.078 4.088 3.960 0.082 0.000 0.296 617 G C 0.088 175.016 174.900 0.047 0.000 1.289 617 G CA -0.127 44.989 45.100 0.026 0.000 0.996 617 G HN 0.559 nan 8.290 nan 0.000 0.487 618 I N 0.114 120.704 120.570 0.032 0.000 2.361 618 I HA -0.035 4.185 4.170 0.082 0.000 0.251 618 I C 1.473 177.606 176.117 0.027 0.000 1.133 618 I CA 1.687 63.001 61.300 0.024 0.000 1.413 618 I CB -0.042 37.965 38.000 0.012 0.000 1.073 618 I HN 0.481 nan 8.210 nan 0.000 0.424 619 N N -0.963 117.753 118.700 0.026 0.000 2.321 619 N HA -0.011 4.779 4.740 0.082 0.000 0.242 619 N C 1.114 176.615 175.510 -0.014 0.000 1.141 619 N CA -0.097 52.950 53.050 -0.005 0.000 0.864 619 N CB 0.131 38.602 38.487 -0.026 0.000 1.100 619 N HN 0.341 nan 8.380 nan 0.000 0.510 620 H N 1.210 120.245 119.070 -0.058 0.000 2.353 620 H HA -0.097 4.508 4.556 0.082 0.000 0.298 620 H C 1.908 177.191 175.328 -0.075 0.000 1.103 620 H CA 2.213 58.221 56.048 -0.066 0.000 1.293 620 H CB 0.039 29.773 29.762 -0.047 0.000 1.372 620 H HN 0.259 nan 8.280 nan 0.000 0.501 621 A N 0.453 123.101 122.820 -0.288 0.000 2.172 621 A HA 0.039 4.408 4.320 0.082 0.000 0.216 621 A C 2.220 179.637 177.584 -0.278 0.000 1.154 621 A CA 0.962 52.760 52.037 -0.398 0.000 0.701 621 A CB -0.519 18.377 19.000 -0.173 0.000 0.789 621 A HN 0.534 nan 8.150 nan 0.000 0.465 622 L N -0.856 120.245 121.223 -0.202 0.000 2.558 622 L HA 0.149 4.538 4.340 0.082 0.000 0.225 622 L C 0.737 177.518 176.870 -0.147 0.000 1.128 622 L CA 0.035 54.787 54.840 -0.146 0.000 0.868 622 L CB -0.228 41.773 42.059 -0.097 0.000 1.006 622 L HN 0.398 nan 8.230 nan 0.000 0.454 623 M N 2.361 121.828 119.600 -0.222 0.000 3.442 623 M HA 0.110 4.639 4.480 0.082 0.000 0.232 623 M C -0.107 176.204 176.300 0.017 0.000 1.508 623 M CA 0.642 55.778 55.300 -0.273 0.000 1.647 623 M CB -0.643 31.611 32.600 -0.576 0.000 1.126 623 M HN 0.164 nan 8.290 nan 0.000 0.557 624 K N -0.262 120.159 120.400 0.035 0.000 2.615 624 K HA 0.899 5.268 4.320 0.082 0.000 0.291 624 K C -0.933 175.325 176.600 -0.571 0.000 1.017 624 K CA -1.063 55.101 56.287 -0.205 0.000 0.882 624 K CB 1.582 33.984 32.500 -0.163 0.000 1.522 624 K HN 0.291 nan 8.250 nan 0.000 0.412 625 G N -0.073 108.053 108.800 -1.122 0.000 2.488 625 G HA2 0.486 4.495 3.960 0.082 0.000 0.301 625 G HA3 0.486 4.495 3.960 0.082 0.000 0.301 625 G C -1.412 173.188 174.900 -0.499 0.000 1.339 625 G CA -0.308 44.245 45.100 -0.912 0.000 0.803 625 G HN 0.896 nan 8.290 nan 0.000 0.482 626 T N -1.801 112.774 114.554 0.036 0.000 2.925 626 T HA 0.764 5.164 4.350 0.082 0.000 0.285 626 T C -0.493 174.447 174.700 0.400 0.000 1.021 626 T CA -0.682 61.534 62.100 0.195 0.000 1.042 626 T CB 1.918 70.859 68.868 0.121 0.000 1.037 626 T HN 0.981 nan 8.240 nan 0.000 0.481 627 L N 1.461 122.888 121.223 0.340 0.000 2.410 627 L HA 0.731 5.121 4.340 0.082 0.000 0.270 627 L C -1.063 175.964 176.870 0.263 0.000 0.983 627 L CA -0.305 54.697 54.840 0.271 0.000 0.822 627 L CB 2.241 44.459 42.059 0.265 0.000 1.285 627 L HN 0.958 nan 8.230 nan 0.000 0.409 628 T N 4.386 119.034 114.554 0.156 0.000 2.900 628 T HA 0.491 4.890 4.350 0.082 0.000 0.295 628 T C -1.213 173.520 174.700 0.055 0.000 1.044 628 T CA -0.475 61.718 62.100 0.154 0.000 0.995 628 T CB 1.992 70.922 68.868 0.104 0.000 1.072 628 T HN 0.465 nan 8.240 nan 0.000 0.473 629 L N 3.293 124.563 121.223 0.078 0.000 2.282 629 L HA 0.821 5.210 4.340 0.082 0.000 0.288 629 L C -0.329 176.558 176.870 0.028 0.000 1.033 629 L CA -0.100 54.750 54.840 0.017 0.000 0.807 629 L CB 0.652 42.734 42.059 0.038 0.000 1.209 629 L HN 0.799 nan 8.230 nan 0.000 0.423 630 K N 0.000 120.404 120.400 0.006 0.000 2.780 630 K HA 0.000 4.369 4.320 0.082 0.000 0.191 630 K CA 0.000 56.296 56.287 0.015 0.000 0.838 630 K CB 0.000 32.510 32.500 0.017 0.000 1.064 630 K HN 0.000 nan 8.250 nan 0.000 0.543