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 1ud0_1_D DATA FIRST_RESID 537 DATA SEQUENCE RGSHXLESYA FNXKATVEDE KLQGKINDED KQKILDKCNE IISWLDKNQT DATA SEQUENCE AEKEEFEHQQ KELEKVCNPI ITKLYQSA 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 537 R HA 0.000 nan 4.340 nan 0.000 0.000 537 R C 0.000 176.265 176.300 -0.059 0.000 0.000 537 R CA 0.000 56.091 56.100 -0.015 0.000 0.000 537 R CB 0.000 30.267 30.300 -0.056 0.000 0.000 538 G N 0.776 109.483 108.800 -0.155 0.000 1.843 538 G HA2 0.238 4.198 3.960 -0.000 0.000 0.278 538 G HA3 0.238 4.198 3.960 -0.000 0.000 0.278 538 G C -1.023 173.748 174.900 -0.215 0.000 1.708 538 G CA 0.095 45.120 45.100 -0.126 0.000 0.918 538 G HN 0.623 nan 8.290 nan 0.000 0.661 539 S N 1.514 117.122 115.700 -0.153 0.000 4.234 539 S HA -0.168 4.302 4.470 -0.000 0.000 0.500 539 S C 0.983 175.514 174.600 -0.115 0.000 1.062 539 S CA 0.406 58.536 58.200 -0.116 0.000 0.852 539 S CB -0.134 63.043 63.200 -0.038 0.000 1.045 539 S HN 0.615 nan 8.310 nan 0.000 0.429 543 E N -0.387 119.870 120.200 0.095 0.000 2.208 543 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 543 E C 1.749 178.450 176.600 0.168 0.000 0.988 543 E CA 1.386 57.868 56.400 0.137 0.000 0.828 543 E CB -0.329 29.398 29.700 0.045 0.000 0.763 543 E HN 0.405 nan 8.360 nan 0.000 0.478 544 S N -0.528 115.248 115.700 0.127 0.000 2.400 544 S HA -0.203 4.267 4.470 -0.000 0.000 0.232 544 S C 1.529 176.239 174.600 0.183 0.000 1.025 544 S CA 1.254 59.515 58.200 0.101 0.000 0.993 544 S CB -0.402 62.854 63.200 0.094 0.000 0.808 544 S HN 0.563 nan 8.310 nan 0.000 0.478 545 Y N 1.779 122.140 120.300 0.102 0.000 2.134 545 Y HA 0.170 4.720 4.550 0.000 0.000 0.283 545 Y C 2.437 178.407 175.900 0.117 0.000 1.108 545 Y CA 1.067 59.222 58.100 0.092 0.000 1.096 545 Y CB -1.290 37.212 38.460 0.070 0.000 1.005 545 Y HN 0.210 nan 8.280 nan 0.000 0.487 546 A N 0.438 123.572 122.820 0.523 0.000 1.909 546 A HA -0.318 4.002 4.320 -0.000 0.000 0.221 546 A C 2.203 179.945 177.584 0.263 0.000 1.223 546 A CA 2.401 54.657 52.037 0.365 0.000 0.658 546 A CB -1.733 17.424 19.000 0.262 0.000 0.831 546 A HN 0.568 nan 8.150 nan 0.000 0.462 547 F N 0.510 120.516 119.950 0.093 0.000 2.069 547 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 547 F C 1.605 177.417 175.800 0.019 0.000 1.113 547 F CA 1.326 59.355 58.000 0.049 0.000 1.214 547 F CB -0.587 38.437 39.000 0.040 0.000 0.978 547 F HN 0.189 nan 8.300 nan 0.000 0.474 551 A N 0.948 123.745 122.820 -0.037 0.000 1.972 551 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 551 A C 1.853 179.426 177.584 -0.017 0.000 1.169 551 A CA 2.307 54.333 52.037 -0.019 0.000 0.635 551 A CB -0.851 18.162 19.000 0.022 0.000 0.810 551 A HN 0.439 nan 8.150 nan 0.000 0.446 552 T N -0.141 114.399 114.554 -0.023 0.000 2.737 552 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 552 T C 1.973 176.660 174.700 -0.020 0.000 1.038 552 T CA 1.933 64.018 62.100 -0.025 0.000 1.144 552 T CB -0.663 68.181 68.868 -0.040 0.000 0.866 552 T HN 0.680 nan 8.240 nan 0.000 0.434 553 V N 0.274 120.176 119.914 -0.020 0.000 2.913 553 V HA 0.064 4.184 4.120 -0.000 0.000 0.260 553 V C 1.718 177.801 176.094 -0.017 0.000 1.098 553 V CA 1.427 63.718 62.300 -0.016 0.000 1.121 553 V CB -0.645 31.170 31.823 -0.013 0.000 0.714 553 V HN 0.438 nan 8.190 nan 0.000 0.487 554 E N 0.206 120.393 120.200 -0.022 0.000 2.474 554 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 554 E C 0.399 176.991 176.600 -0.015 0.000 1.041 554 E CA -0.084 56.303 56.400 -0.021 0.000 0.874 554 E CB 0.164 29.846 29.700 -0.030 0.000 0.914 554 E HN 0.637 nan 8.360 nan 0.000 0.498 555 D N 0.826 121.219 120.400 -0.012 0.000 2.350 555 D HA -0.047 4.593 4.640 -0.000 0.000 0.249 555 D C 0.929 177.225 176.300 -0.008 0.000 1.119 555 D CA 0.124 54.119 54.000 -0.008 0.000 0.886 555 D CB 1.541 42.336 40.800 -0.008 0.000 1.195 555 D HN -0.134 nan 8.370 nan 0.000 0.437 556 E N 3.219 123.415 120.200 -0.006 0.000 2.070 556 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 556 E C 1.365 177.962 176.600 -0.005 0.000 1.004 556 E CA 1.624 58.021 56.400 -0.005 0.000 0.805 556 E CB 0.011 29.708 29.700 -0.004 0.000 0.744 556 E HN 0.470 nan 8.360 nan 0.000 0.451 557 K N -0.749 119.649 120.400 -0.005 0.000 2.455 557 K HA -0.194 4.126 4.320 -0.000 0.000 0.200 557 K C 0.416 177.013 176.600 -0.005 0.000 1.045 557 K CA 0.950 57.235 56.287 -0.005 0.000 0.932 557 K CB -0.171 32.326 32.500 -0.005 0.000 0.754 557 K HN 0.151 nan 8.250 nan 0.000 0.486 558 L N 0.417 121.637 121.223 -0.006 0.000 3.267 558 L HA 0.057 4.397 4.340 -0.000 0.000 0.289 558 L C 1.496 178.363 176.870 -0.005 0.000 1.260 558 L CA -0.041 54.795 54.840 -0.006 0.000 1.034 558 L CB 0.209 42.264 42.059 -0.007 0.000 1.413 558 L HN 0.088 nan 8.230 nan 0.000 0.594 559 Q N 0.486 120.283 119.800 -0.005 0.000 2.028 559 Q HA -0.274 4.066 4.340 -0.000 0.000 0.215 559 Q C 1.643 177.640 176.000 -0.004 0.000 1.041 559 Q CA 2.456 58.257 55.803 -0.005 0.000 0.897 559 Q CB -0.949 27.787 28.738 -0.004 0.000 1.017 559 Q HN 0.399 nan 8.270 nan 0.000 0.418 560 G N -0.195 108.603 108.800 -0.004 0.000 2.939 560 G HA2 0.076 4.036 3.960 -0.000 0.000 0.216 560 G HA3 0.076 4.036 3.960 -0.000 0.000 0.216 560 G C 0.597 175.495 174.900 -0.003 0.000 1.125 560 G CA -0.326 44.772 45.100 -0.003 0.000 0.766 560 G HN 0.189 nan 8.290 nan 0.000 0.541 561 K N 0.277 120.675 120.400 -0.003 0.000 2.914 561 K HA 0.227 4.547 4.320 -0.000 0.000 0.246 561 K C -0.827 175.771 176.600 -0.003 0.000 0.949 561 K CA 0.094 56.380 56.287 -0.003 0.000 1.136 561 K CB -0.191 32.307 32.500 -0.003 0.000 0.976 561 K HN 0.302 nan 8.250 nan 0.000 0.473 562 I N -0.268 120.300 120.570 -0.003 0.000 2.735 562 I HA 0.010 4.180 4.170 -0.000 0.000 0.287 562 I C -1.370 174.746 176.117 -0.002 0.000 1.452 562 I CA -0.793 60.505 61.300 -0.002 0.000 1.061 562 I CB 1.367 39.365 38.000 -0.003 0.000 1.383 562 I HN -0.017 nan 8.210 nan 0.000 0.425 563 N N 4.677 123.376 118.700 -0.002 0.000 2.441 563 N HA 0.069 4.809 4.740 -0.000 0.000 0.251 563 N C 0.412 175.921 175.510 -0.002 0.000 1.242 563 N CA 0.691 53.739 53.050 -0.002 0.000 0.898 563 N CB 0.874 39.360 38.487 -0.001 0.000 1.100 563 N HN 0.630 nan 8.380 nan 0.000 0.443 564 D N 0.993 121.391 120.400 -0.003 0.000 2.097 564 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 564 D C 1.133 177.431 176.300 -0.004 0.000 0.984 564 D CA 1.076 55.074 54.000 -0.004 0.000 0.826 564 D CB -0.063 40.735 40.800 -0.004 0.000 0.973 564 D HN 0.777 nan 8.370 nan 0.000 0.460 565 E N 0.379 120.577 120.200 -0.003 0.000 2.273 565 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 565 E C 0.880 177.479 176.600 -0.002 0.000 1.002 565 E CA 0.976 57.374 56.400 -0.003 0.000 0.828 565 E CB 0.188 29.887 29.700 -0.003 0.000 0.747 565 E HN 0.250 nan 8.360 nan 0.000 0.491 566 D N 0.426 120.825 120.400 -0.002 0.000 2.092 566 D HA -0.112 4.528 4.640 -0.000 0.000 0.203 566 D C 1.801 178.101 176.300 0.000 0.000 0.978 566 D CA 0.792 54.793 54.000 0.000 0.000 0.861 566 D CB -0.198 40.603 40.800 0.001 0.000 1.005 566 D HN 0.101 nan 8.370 nan 0.000 0.450 567 K N 0.522 120.921 120.400 -0.002 0.000 2.023 567 K HA -0.304 4.016 4.320 -0.000 0.000 0.227 567 K C 2.184 178.781 176.600 -0.005 0.000 1.054 567 K CA 1.845 58.129 56.287 -0.004 0.000 0.977 567 K CB -0.501 31.995 32.500 -0.007 0.000 0.733 567 K HN 0.039 nan 8.250 nan 0.000 0.451 568 Q N 1.007 120.803 119.800 -0.006 0.000 2.173 568 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 568 Q C 1.847 177.844 176.000 -0.005 0.000 0.989 568 Q CA 1.875 57.673 55.803 -0.007 0.000 0.872 568 Q CB 0.013 28.747 28.738 -0.007 0.000 0.909 568 Q HN 0.247 nan 8.270 nan 0.000 0.420 569 K N -0.246 120.152 120.400 -0.003 0.000 1.987 569 K HA -0.196 4.124 4.320 -0.000 0.000 0.216 569 K C 2.061 178.662 176.600 0.002 0.000 1.051 569 K CA 1.821 58.108 56.287 -0.001 0.000 0.942 569 K CB -0.428 32.072 32.500 0.000 0.000 0.722 569 K HN 0.233 nan 8.250 nan 0.000 0.444 570 I N 1.345 121.920 120.570 0.008 0.000 2.118 570 I HA -0.358 3.812 4.170 -0.000 0.000 0.241 570 I C 2.396 178.520 176.117 0.011 0.000 1.070 570 I CA 1.386 62.698 61.300 0.020 0.000 1.327 570 I CB -0.386 37.629 38.000 0.026 0.000 1.034 570 I HN 0.177 nan 8.210 nan 0.000 0.405 571 L N 0.264 121.485 121.223 -0.003 0.000 1.990 571 L HA -0.310 4.030 4.340 -0.000 0.000 0.213 571 L C 2.333 179.194 176.870 -0.014 0.000 1.072 571 L CA 1.613 56.443 54.840 -0.017 0.000 0.755 571 L CB -0.828 41.218 42.059 -0.022 0.000 0.889 571 L HN 0.330 nan 8.230 nan 0.000 0.432 572 D N -0.076 120.318 120.400 -0.009 0.000 2.120 572 D HA -0.245 4.395 4.640 -0.000 0.000 0.191 572 D C 2.047 178.345 176.300 -0.003 0.000 0.994 572 D CA 1.398 55.394 54.000 -0.007 0.000 0.838 572 D CB -0.313 40.484 40.800 -0.006 0.000 0.976 572 D HN 0.040 nan 8.370 nan 0.000 0.447 573 K N 0.866 121.263 120.400 -0.004 0.000 2.127 573 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 573 K C 2.121 178.723 176.600 0.003 0.000 1.047 573 K CA 1.082 57.363 56.287 -0.009 0.000 0.927 573 K CB -0.704 31.787 32.500 -0.015 0.000 0.716 573 K HN 0.207 nan 8.250 nan 0.000 0.450 574 C N 0.416 119.726 119.300 0.016 0.000 2.496 574 C HA -0.030 4.430 4.460 -0.000 0.000 0.281 574 C C 2.326 177.330 174.990 0.024 0.000 1.250 574 C CA 0.914 59.952 59.018 0.033 0.000 1.717 574 C CB -1.195 26.558 27.740 0.022 0.000 2.082 574 C HN 0.588 nan 8.230 nan 0.000 0.472 575 N N 0.633 119.331 118.700 -0.004 0.000 2.132 575 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 575 N C 1.719 177.252 175.510 0.038 0.000 1.015 575 N CA 1.383 54.433 53.050 -0.000 0.000 0.864 575 N CB -0.617 37.861 38.487 -0.016 0.000 1.006 575 N HN 0.677 nan 8.380 nan 0.000 0.430 576 E N 0.393 120.614 120.200 0.034 0.000 2.017 576 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 576 E C 1.854 178.514 176.600 0.100 0.000 0.997 576 E CA 0.745 57.176 56.400 0.052 0.000 0.804 576 E CB 0.085 29.794 29.700 0.015 0.000 0.757 576 E HN 0.090 nan 8.360 nan 0.000 0.448 577 I N 1.631 122.240 120.570 0.066 0.000 2.039 577 I HA -0.352 3.818 4.170 -0.000 0.000 0.233 577 I C 2.658 178.920 176.117 0.241 0.000 1.040 577 I CA 1.398 62.761 61.300 0.106 0.000 1.308 577 I CB -1.400 36.622 38.000 0.036 0.000 1.035 577 I HN 0.294 nan 8.210 nan 0.000 0.392 578 I N 0.543 121.221 120.570 0.180 0.000 2.103 578 I HA -0.412 3.758 4.170 -0.000 0.000 0.241 578 I C 2.669 178.887 176.117 0.168 0.000 1.036 578 I CA 1.990 63.405 61.300 0.191 0.000 1.300 578 I CB -0.767 37.343 38.000 0.183 0.000 1.010 578 I HN 0.211 nan 8.210 nan 0.000 0.406 579 S N -0.488 115.296 115.700 0.140 0.000 2.400 579 S HA -0.252 4.218 4.470 -0.000 0.000 0.232 579 S C 1.515 176.189 174.600 0.122 0.000 1.025 579 S CA 1.672 59.936 58.200 0.105 0.000 0.993 579 S CB -0.444 62.806 63.200 0.084 0.000 0.808 579 S HN 0.616 nan 8.310 nan 0.000 0.478 580 W N 2.134 123.435 121.300 0.000 0.000 2.379 580 W HA -0.056 4.604 4.660 -0.000 0.000 0.307 580 W C 1.537 178.049 176.519 -0.010 0.000 1.200 580 W CA 0.642 57.984 57.345 -0.005 0.000 1.297 580 W CB -0.447 29.007 29.460 -0.010 0.000 1.140 580 W HN 0.079 nan 8.180 nan 0.000 0.507 581 L N 1.303 122.656 121.223 0.216 0.000 1.991 581 L HA -0.325 4.015 4.340 -0.000 0.000 0.221 581 L C 2.169 178.819 176.870 -0.367 0.000 1.079 581 L CA 2.783 57.530 54.840 -0.156 0.000 0.778 581 L CB -2.021 40.062 42.059 0.041 0.000 0.893 581 L HN 0.169 nan 8.230 nan 0.000 0.437 582 D N -0.372 119.930 120.400 -0.164 0.000 2.087 582 D HA -0.207 4.433 4.640 -0.000 0.000 0.192 582 D C 2.158 178.333 176.300 -0.208 0.000 0.993 582 D CA 1.634 55.551 54.000 -0.138 0.000 0.828 582 D CB 0.083 40.856 40.800 -0.045 0.000 0.968 582 D HN 0.196 nan 8.370 nan 0.000 0.448 583 K N -0.009 120.257 120.400 -0.224 0.000 2.052 583 K HA -0.248 4.072 4.320 -0.000 0.000 0.215 583 K C 2.194 178.607 176.600 -0.311 0.000 1.053 583 K CA 1.535 57.688 56.287 -0.223 0.000 0.934 583 K CB -0.453 31.932 32.500 -0.192 0.000 0.717 583 K HN 0.303 nan 8.250 nan 0.000 0.450 584 N N 0.601 118.952 118.700 -0.581 0.000 2.223 584 N HA -0.204 4.536 4.740 -0.000 0.000 0.185 584 N C 1.784 177.104 175.510 -0.316 0.000 1.016 584 N CA 0.989 53.702 53.050 -0.561 0.000 0.863 584 N CB 0.187 38.023 38.487 -1.085 0.000 0.983 584 N HN 0.313 nan 8.380 nan 0.000 0.429 585 Q N 0.030 119.665 119.800 -0.275 0.000 1.993 585 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 585 Q C 2.004 177.966 176.000 -0.064 0.000 0.984 585 Q CA 1.940 57.671 55.803 -0.121 0.000 0.837 585 Q CB -0.538 28.145 28.738 -0.093 0.000 0.902 585 Q HN 0.453 nan 8.270 nan 0.000 0.423 586 T N 1.573 116.081 114.554 -0.077 0.000 2.607 586 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 586 T C 1.956 176.625 174.700 -0.052 0.000 1.049 586 T CA 1.671 63.744 62.100 -0.046 0.000 1.162 586 T CB -0.612 68.226 68.868 -0.051 0.000 0.863 586 T HN 0.459 nan 8.240 nan 0.000 0.424 587 A N 1.856 124.622 122.820 -0.091 0.000 1.929 587 A HA -0.278 4.042 4.320 -0.000 0.000 0.221 587 A C 2.316 179.824 177.584 -0.127 0.000 1.211 587 A CA 1.956 53.930 52.037 -0.106 0.000 0.657 587 A CB -0.623 18.301 19.000 -0.126 0.000 0.827 587 A HN 0.390 nan 8.150 nan 0.000 0.462 588 E N -0.506 119.626 120.200 -0.112 0.000 2.017 588 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 588 E C 2.021 178.573 176.600 -0.079 0.000 0.997 588 E CA 1.473 57.764 56.400 -0.183 0.000 0.804 588 E CB -0.498 29.248 29.700 0.077 0.000 0.757 588 E HN 0.724 nan 8.360 nan 0.000 0.448 589 K N 1.020 121.520 120.400 0.167 0.000 2.052 589 K HA -0.256 4.064 4.320 -0.000 0.000 0.215 589 K C 1.959 178.637 176.600 0.130 0.000 1.053 589 K CA 2.118 58.545 56.287 0.234 0.000 0.934 589 K CB -0.062 32.513 32.500 0.125 0.000 0.717 589 K HN 0.099 nan 8.250 nan 0.000 0.450 590 E N 0.336 120.557 120.200 0.034 0.000 2.028 590 E HA -0.275 4.075 4.350 -0.000 0.000 0.217 590 E C 2.015 178.631 176.600 0.027 0.000 1.039 590 E CA 2.118 58.529 56.400 0.017 0.000 0.882 590 E CB -0.263 29.416 29.700 -0.035 0.000 0.794 590 E HN 0.393 nan 8.360 nan 0.000 0.488 591 E N 0.090 120.248 120.200 -0.071 0.000 2.082 591 E HA -0.260 4.090 4.350 -0.000 0.000 0.215 591 E C 2.039 178.623 176.600 -0.026 0.000 1.048 591 E CA 1.877 58.215 56.400 -0.104 0.000 0.869 591 E CB -0.463 29.066 29.700 -0.285 0.000 0.773 591 E HN 0.157 nan 8.360 nan 0.000 0.466 592 F N 1.225 121.198 119.950 0.038 0.000 2.063 592 F HA -0.257 4.270 4.527 0.000 0.000 0.298 592 F C 2.418 178.236 175.800 0.030 0.000 1.105 592 F CA 1.727 59.743 58.000 0.027 0.000 1.215 592 F CB -0.778 38.229 39.000 0.012 0.000 0.972 592 F HN 0.091 nan 8.300 nan 0.000 0.483 593 E N -1.306 119.035 120.200 0.234 0.000 2.038 593 E HA -0.302 4.048 4.350 -0.000 0.000 0.195 593 E C 2.113 178.780 176.600 0.112 0.000 1.000 593 E CA 1.698 58.182 56.400 0.139 0.000 0.803 593 E CB -0.394 29.373 29.700 0.112 0.000 0.750 593 E HN 0.496 nan 8.360 nan 0.000 0.448 594 H N 0.755 119.844 119.070 0.030 0.000 2.267 594 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 594 H C 2.233 177.570 175.328 0.016 0.000 1.080 594 H CA 2.044 58.098 56.048 0.010 0.000 1.278 594 H CB 0.028 29.784 29.762 -0.011 0.000 1.365 594 H HN 0.039 nan 8.280 nan 0.000 0.489 595 Q N -0.116 119.714 119.800 0.050 0.000 2.112 595 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 595 Q C 2.424 178.407 176.000 -0.027 0.000 0.987 595 Q CA 1.889 57.689 55.803 -0.006 0.000 0.858 595 Q CB -0.388 28.395 28.738 0.074 0.000 0.905 595 Q HN 0.567 nan 8.270 nan 0.000 0.420 596 Q N 0.996 120.811 119.800 0.025 0.000 2.291 596 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 596 Q C 1.796 177.775 176.000 -0.034 0.000 0.976 596 Q CA 1.476 57.287 55.803 0.014 0.000 0.875 596 Q CB 0.004 28.767 28.738 0.041 0.000 0.927 596 Q HN 0.246 nan 8.270 nan 0.000 0.450 597 K N 0.167 120.520 120.400 -0.078 0.000 1.979 597 K HA -0.170 4.149 4.320 -0.000 0.000 0.213 597 K C 1.850 178.375 176.600 -0.125 0.000 1.036 597 K CA 1.380 57.603 56.287 -0.105 0.000 0.954 597 K CB -0.269 32.142 32.500 -0.149 0.000 0.743 597 K HN 0.207 nan 8.250 nan 0.000 0.443 598 E N 0.427 120.503 120.200 -0.208 0.000 2.200 598 E HA -0.280 4.070 4.350 -0.000 0.000 0.211 598 E C 1.978 178.527 176.600 -0.086 0.000 1.048 598 E CA 1.745 58.050 56.400 -0.158 0.000 0.851 598 E CB -0.200 29.387 29.700 -0.189 0.000 0.747 598 E HN 0.225 nan 8.360 nan 0.000 0.462 599 L N 1.468 122.649 121.223 -0.070 0.000 1.961 599 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 599 L C 1.939 178.786 176.870 -0.038 0.000 1.072 599 L CA 1.957 56.774 54.840 -0.039 0.000 0.749 599 L CB -0.640 41.406 42.059 -0.021 0.000 0.889 599 L HN 0.094 nan 8.230 nan 0.000 0.432 600 E N -0.252 119.923 120.200 -0.042 0.000 2.048 600 E HA -0.314 4.036 4.350 -0.000 0.000 0.202 600 E C 2.113 178.687 176.600 -0.043 0.000 1.021 600 E CA 1.869 58.245 56.400 -0.041 0.000 0.825 600 E CB -0.264 29.411 29.700 -0.041 0.000 0.756 600 E HN 0.482 nan 8.360 nan 0.000 0.454 601 K N 0.231 120.603 120.400 -0.047 0.000 2.148 601 K HA -0.241 4.079 4.320 -0.000 0.000 0.213 601 K C 2.156 178.735 176.600 -0.035 0.000 1.050 601 K CA 1.928 58.189 56.287 -0.043 0.000 0.932 601 K CB -0.270 32.200 32.500 -0.049 0.000 0.717 601 K HN 0.057 nan 8.250 nan 0.000 0.462 602 V N 0.278 120.172 119.914 -0.033 0.000 2.446 602 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 602 V C 2.328 178.407 176.094 -0.025 0.000 1.039 602 V CA 1.580 63.865 62.300 -0.025 0.000 1.045 602 V CB -0.290 31.520 31.823 -0.021 0.000 0.681 602 V HN 0.432 nan 8.190 nan 0.000 0.459 603 C N -0.623 118.660 119.300 -0.028 0.000 2.507 603 C HA 0.027 4.487 4.460 -0.000 0.000 0.280 603 C C 2.498 177.462 174.990 -0.044 0.000 1.345 603 C CA 0.202 59.202 59.018 -0.030 0.000 1.736 603 C CB -1.488 26.235 27.740 -0.029 0.000 2.060 603 C HN 0.621 nan 8.230 nan 0.000 0.498 604 N N 1.901 120.570 118.700 -0.050 0.000 2.064 604 N HA -0.203 4.537 4.740 -0.000 0.000 0.200 604 N C -0.645 174.823 175.510 -0.070 0.000 1.028 604 N CA 2.336 55.347 53.050 -0.066 0.000 0.880 604 N CB -0.636 37.817 38.487 -0.056 0.000 1.062 604 N HN 0.420 nan 8.380 nan 0.000 0.454 605 P HA -0.099 nan 4.420 nan 0.000 0.213 605 P C 1.532 178.808 177.300 -0.039 0.000 1.170 605 P CA 1.128 64.203 63.100 -0.042 0.000 0.889 605 P CB -0.263 31.421 31.700 -0.027 0.000 0.782 606 I N -0.100 120.454 120.570 -0.028 0.000 2.290 606 I HA -0.240 3.930 4.170 -0.000 0.000 0.253 606 I C 2.474 178.581 176.117 -0.017 0.000 1.112 606 I CA 1.266 62.558 61.300 -0.014 0.000 1.377 606 I CB -1.594 36.400 38.000 -0.009 0.000 1.060 606 I HN -0.034 nan 8.210 nan 0.000 0.428 607 I N 0.578 121.114 120.570 -0.057 0.000 2.252 607 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 607 I C 2.525 178.549 176.117 -0.156 0.000 1.102 607 I CA 1.386 62.621 61.300 -0.108 0.000 1.385 607 I CB -1.626 36.262 38.000 -0.187 0.000 1.064 607 I HN 0.219 nan 8.210 nan 0.000 0.414 608 T N 0.565 115.033 114.554 -0.143 0.000 2.788 608 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 608 T C 1.964 176.680 174.700 0.027 0.000 1.044 608 T CA 1.235 63.277 62.100 -0.096 0.000 1.139 608 T CB -0.133 68.695 68.868 -0.067 0.000 0.867 608 T HN 0.257 nan 8.240 nan 0.000 0.454 609 K N 0.461 120.874 120.400 0.021 0.000 2.211 609 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 609 K C 2.027 178.677 176.600 0.082 0.000 1.047 609 K CA 0.817 57.129 56.287 0.043 0.000 0.935 609 K CB -0.177 32.337 32.500 0.023 0.000 0.728 609 K HN 0.218 nan 8.250 nan 0.000 0.452 610 L N -0.265 121.037 121.223 0.131 0.000 2.341 610 L HA -0.002 4.338 4.340 -0.000 0.000 0.214 610 L C 1.021 178.053 176.870 0.270 0.000 1.115 610 L CA 1.240 56.190 54.840 0.182 0.000 0.820 610 L CB -0.031 42.156 42.059 0.214 0.000 0.944 610 L HN 0.090 nan 8.230 nan 0.000 0.452 611 Y N -0.560 119.739 120.300 -0.002 0.000 2.466 611 Y HA 0.193 4.743 4.550 -0.000 0.000 0.272 611 Y C 2.007 177.906 175.900 -0.002 0.000 1.169 611 Y CA 0.210 58.308 58.100 -0.002 0.000 1.285 611 Y CB -0.099 38.359 38.460 -0.003 0.000 1.078 611 Y HN 0.392 nan 8.280 nan 0.000 0.523 612 Q N -1.750 118.133 119.800 0.138 0.000 2.353 612 Q HA 0.180 4.520 4.340 -0.000 0.000 0.240 612 Q C 0.371 176.397 176.000 0.043 0.000 0.868 612 Q CA 0.264 56.111 55.803 0.074 0.000 0.944 612 Q CB 0.581 29.354 28.738 0.059 0.000 1.104 612 Q HN 0.020 nan 8.270 nan 0.000 0.531 613 S N 1.521 117.247 115.700 0.044 0.000 2.891 613 S HA 0.491 4.961 4.470 -0.000 0.000 0.186 613 S C -0.090 174.516 174.600 0.010 0.000 1.401 613 S CA -0.508 57.707 58.200 0.024 0.000 1.035 613 S CB 0.505 63.721 63.200 0.026 0.000 1.293 613 S HN 0.331 nan 8.310 nan 0.000 0.493 614 A N 0.000 122.818 122.820 -0.004 0.000 2.254 614 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 614 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 614 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 614 A HN 0.000 nan 8.150 nan 0.000 0.486