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 3lof_1_D DATA FIRST_RESID 530 DATA SEQUENCE NAAAERVSAK NALESYAFNX KSAVEXXXXX GKISEADKKK VLDKCQEVIS DATA SEQUENCE WLDANTLAEK DEFEHKRKEL EQVCNPIISG LYQG 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 530 N HA 0.000 nan 4.740 nan 0.000 0.220 530 N C 0.000 175.526 175.510 0.027 0.000 1.280 530 N CA 0.000 53.063 53.050 0.021 0.000 0.885 530 N CB 0.000 38.499 38.487 0.019 0.000 1.341 531 A N 2.813 125.651 122.820 0.029 0.000 1.902 531 A HA 0.020 4.341 4.320 0.000 0.000 0.217 531 A C 2.084 179.696 177.584 0.046 0.000 1.181 531 A CA 2.228 54.287 52.037 0.037 0.000 0.623 531 A CB -0.487 18.534 19.000 0.034 0.000 0.818 531 A HN 0.759 nan 8.150 nan 0.000 0.443 532 A N -0.193 122.651 122.820 0.040 0.000 1.902 532 A HA 0.178 4.498 4.320 0.000 0.000 0.217 532 A C 2.506 180.117 177.584 0.044 0.000 1.181 532 A CA 2.067 54.130 52.037 0.044 0.000 0.623 532 A CB -0.990 18.030 19.000 0.033 0.000 0.818 532 A HN 1.035 nan 8.150 nan 0.000 0.443 533 A N -0.350 122.490 122.820 0.034 0.000 1.898 533 A HA -0.147 4.173 4.320 0.000 0.000 0.216 533 A C 1.915 179.520 177.584 0.034 0.000 1.181 533 A CA 1.661 53.714 52.037 0.027 0.000 0.620 533 A CB -0.522 18.491 19.000 0.021 0.000 0.819 533 A HN 0.611 nan 8.150 nan 0.000 0.442 534 E N -0.825 119.400 120.200 0.042 0.000 2.110 534 E HA -0.198 4.152 4.350 0.000 0.000 0.193 534 E C 2.301 178.947 176.600 0.077 0.000 0.988 534 E CA 1.102 57.533 56.400 0.052 0.000 0.804 534 E CB -0.132 29.599 29.700 0.052 0.000 0.745 534 E HN 0.576 nan 8.360 nan 0.000 0.458 535 R N 0.537 121.096 120.500 0.098 0.000 2.066 535 R HA -0.122 4.218 4.340 0.000 0.000 0.232 535 R C 2.192 178.554 176.300 0.103 0.000 1.131 535 R CA 1.193 57.394 56.100 0.169 0.000 0.955 535 R CB -0.166 30.245 30.300 0.186 0.000 0.851 535 R HN 0.059 nan 8.270 nan 0.000 0.432 536 V N 0.499 120.437 119.914 0.040 0.000 2.427 536 V HA -0.208 3.912 4.120 0.000 0.000 0.248 536 V C 2.408 178.471 176.094 -0.052 0.000 1.051 536 V CA 2.027 64.310 62.300 -0.030 0.000 1.048 536 V CB -0.224 31.594 31.823 -0.008 0.000 0.666 536 V HN 0.481 nan 8.190 nan 0.000 0.456 537 S N 0.007 115.701 115.700 -0.010 0.000 2.387 537 S HA -0.109 4.361 4.470 0.000 0.000 0.226 537 S C 2.107 176.699 174.600 -0.014 0.000 1.026 537 S CA 1.460 59.655 58.200 -0.007 0.000 0.972 537 S CB -0.196 63.012 63.200 0.014 0.000 0.814 537 S HN 0.578 nan 8.310 nan 0.000 0.477 538 A N 1.660 124.486 122.820 0.009 0.000 1.898 538 A HA -0.040 4.280 4.320 0.000 0.000 0.216 538 A C 2.137 179.665 177.584 -0.095 0.000 1.181 538 A CA 1.810 53.870 52.037 0.038 0.000 0.620 538 A CB -0.788 18.315 19.000 0.171 0.000 0.819 538 A HN 0.670 nan 8.150 nan 0.000 0.442 539 K N 0.067 120.233 120.400 -0.390 0.000 2.032 539 K HA -0.198 4.122 4.320 0.000 0.000 0.209 539 K C 1.773 178.184 176.600 -0.314 0.000 1.048 539 K CA 1.945 57.739 56.287 -0.822 0.000 0.927 539 K CB -0.364 31.511 32.500 -1.043 0.000 0.712 539 K HN 0.647 nan 8.250 nan 0.000 0.441 540 N N -0.262 118.335 118.700 -0.172 0.000 2.188 540 N HA -0.136 4.604 4.740 0.000 0.000 0.184 540 N C 1.772 177.281 175.510 -0.002 0.000 1.018 540 N CA 0.763 53.776 53.050 -0.061 0.000 0.858 540 N CB -0.117 38.348 38.487 -0.037 0.000 0.989 540 N HN 0.295 nan 8.380 nan 0.000 0.426 541 A N 1.142 123.961 122.820 -0.001 0.000 1.898 541 A HA -0.103 4.217 4.320 0.000 0.000 0.216 541 A C 2.112 179.745 177.584 0.081 0.000 1.181 541 A CA 0.914 52.981 52.037 0.050 0.000 0.620 541 A CB -0.609 18.416 19.000 0.042 0.000 0.819 541 A HN 0.238 nan 8.150 nan 0.000 0.442 542 L N 0.165 121.412 121.223 0.040 0.000 2.017 542 L HA -0.136 4.204 4.340 0.000 0.000 0.208 542 L C 2.309 179.247 176.870 0.114 0.000 1.073 542 L CA 2.720 57.596 54.840 0.060 0.000 0.745 542 L CB -0.614 41.493 42.059 0.079 0.000 0.894 542 L HN 0.617 nan 8.230 nan 0.000 0.432 543 E N -1.155 119.111 120.200 0.110 0.000 2.072 543 E HA -0.190 4.160 4.350 0.000 0.000 0.191 543 E C 2.053 178.811 176.600 0.263 0.000 0.985 543 E CA 1.318 57.834 56.400 0.193 0.000 0.801 543 E CB -0.048 29.754 29.700 0.170 0.000 0.750 543 E HN 0.567 nan 8.360 nan 0.000 0.452 544 S N -0.296 115.519 115.700 0.191 0.000 2.368 544 S HA -0.169 4.301 4.470 0.000 0.000 0.225 544 S C 1.592 176.300 174.600 0.180 0.000 1.030 544 S CA 1.207 59.512 58.200 0.175 0.000 0.999 544 S CB -0.486 62.780 63.200 0.110 0.000 0.844 544 S HN 0.428 nan 8.310 nan 0.000 0.459 545 Y N 2.008 122.340 120.300 0.054 0.000 2.114 545 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 545 Y C 2.514 178.415 175.900 0.002 0.000 1.143 545 Y CA 1.256 59.370 58.100 0.024 0.000 1.135 545 Y CB -0.589 37.872 38.460 0.002 0.000 0.980 545 Y HN 0.251 nan 8.280 nan 0.000 0.499 546 A N -0.178 122.770 122.820 0.214 0.000 1.865 546 A HA -0.226 4.094 4.320 0.000 0.000 0.217 546 A C 2.000 179.512 177.584 -0.121 0.000 1.191 546 A CA 2.014 54.049 52.037 -0.003 0.000 0.623 546 A CB -1.412 17.488 19.000 -0.167 0.000 0.826 546 A HN 0.520 nan 8.150 nan 0.000 0.444 547 F N 0.481 120.467 119.950 0.059 0.000 2.259 547 F HA -0.016 4.511 4.527 0.000 0.000 0.298 547 F C 1.428 177.227 175.800 -0.003 0.000 1.088 547 F CA 0.504 58.520 58.000 0.027 0.000 1.358 547 F CB -0.470 38.544 39.000 0.024 0.000 1.040 547 F HN 0.129 nan 8.300 nan 0.000 0.505 551 S N 0.572 116.298 115.700 0.044 0.000 2.382 551 S HA -0.038 4.432 4.470 0.000 0.000 0.228 551 S C 1.881 176.488 174.600 0.011 0.000 1.027 551 S CA 1.552 59.775 58.200 0.039 0.000 0.991 551 S CB -0.282 62.950 63.200 0.053 0.000 0.823 551 S HN 0.486 nan 8.310 nan 0.000 0.469 552 A N 0.972 123.789 122.820 -0.005 0.000 1.969 552 A HA 0.042 4.362 4.320 0.000 0.000 0.218 552 A C 2.346 179.922 177.584 -0.014 0.000 1.169 552 A CA 1.595 53.621 52.037 -0.017 0.000 0.635 552 A CB -0.904 18.073 19.000 -0.037 0.000 0.810 552 A HN 1.091 nan 8.150 nan 0.000 0.445 553 V N -2.099 117.810 119.914 -0.009 0.000 3.306 553 V HA 0.109 4.229 4.120 0.000 0.000 0.264 553 V C 0.610 176.704 176.094 -0.001 0.000 1.149 553 V CA 0.602 62.898 62.300 -0.006 0.000 1.143 553 V CB -0.610 31.211 31.823 -0.004 0.000 0.767 553 V HN 0.507 nan 8.190 nan 0.000 0.476 561 K N 0.635 121.024 120.400 -0.019 0.000 2.354 561 K HA 0.364 4.684 4.320 0.000 0.000 0.194 561 K C 1.098 177.687 176.600 -0.018 0.000 1.045 561 K CA 0.134 56.407 56.287 -0.024 0.000 1.026 561 K CB 0.691 33.169 32.500 -0.035 0.000 0.866 561 K HN 0.701 nan 8.250 nan 0.000 0.530 562 I N -2.010 118.552 120.570 -0.013 0.000 2.846 562 I HA 0.373 4.543 4.170 0.000 0.000 0.307 562 I C 0.317 176.431 176.117 -0.005 0.000 1.053 562 I CA -0.950 60.345 61.300 -0.008 0.000 1.050 562 I CB 1.984 39.980 38.000 -0.006 0.000 1.239 562 I HN -0.178 nan 8.210 nan 0.000 0.439 563 S N 2.151 117.849 115.700 -0.003 0.000 2.559 563 S HA -0.069 4.401 4.470 0.000 0.000 0.282 563 S C 0.889 175.489 174.600 -0.001 0.000 1.336 563 S CA 0.570 58.769 58.200 -0.001 0.000 1.037 563 S CB 0.808 64.008 63.200 0.000 0.000 0.853 563 S HN 0.876 nan 8.310 nan 0.000 0.523 564 E N 2.551 122.751 120.200 -0.001 0.000 2.285 564 E HA 0.100 4.450 4.350 0.000 0.000 0.194 564 E C 1.866 178.467 176.600 0.001 0.000 0.997 564 E CA 1.272 57.672 56.400 0.000 0.000 0.845 564 E CB -0.511 29.189 29.700 0.000 0.000 0.782 564 E HN 0.748 nan 8.360 nan 0.000 0.491 565 A N 0.456 123.276 122.820 0.001 0.000 1.930 565 A HA -0.088 4.232 4.320 0.000 0.000 0.215 565 A C 1.757 179.342 177.584 0.002 0.000 1.176 565 A CA 1.377 53.415 52.037 0.001 0.000 0.632 565 A CB -0.320 18.681 19.000 0.001 0.000 0.819 565 A HN 0.175 nan 8.150 nan 0.000 0.445 566 D N -0.105 120.296 120.400 0.002 0.000 2.117 566 D HA -0.154 4.486 4.640 0.000 0.000 0.198 566 D C 1.941 178.244 176.300 0.005 0.000 0.982 566 D CA 1.635 55.637 54.000 0.004 0.000 0.828 566 D CB -0.193 40.610 40.800 0.005 0.000 0.967 566 D HN 0.658 nan 8.370 nan 0.000 0.464 567 K N 1.075 121.477 120.400 0.003 0.000 2.057 567 K HA -0.163 4.157 4.320 0.000 0.000 0.207 567 K C 1.972 178.573 176.600 0.003 0.000 1.049 567 K CA 1.159 57.447 56.287 0.003 0.000 0.931 567 K CB 0.085 32.586 32.500 0.001 0.000 0.714 567 K HN -0.140 nan 8.250 nan 0.000 0.440 568 K N 1.179 121.581 120.400 0.003 0.000 2.097 568 K HA -0.143 4.177 4.320 0.000 0.000 0.205 568 K C 1.861 178.462 176.600 0.002 0.000 1.050 568 K CA 1.464 57.752 56.287 0.002 0.000 0.938 568 K CB 0.033 32.534 32.500 0.002 0.000 0.718 568 K HN 0.179 nan 8.250 nan 0.000 0.442 569 K N 0.164 120.565 120.400 0.002 0.000 2.026 569 K HA -0.099 4.221 4.320 0.000 0.000 0.208 569 K C 2.099 178.700 176.600 0.002 0.000 1.048 569 K CA 1.306 57.594 56.287 0.001 0.000 0.929 569 K CB -0.041 32.460 32.500 0.001 0.000 0.713 569 K HN -0.059 nan 8.250 nan 0.000 0.439 570 V N 1.372 121.290 119.914 0.006 0.000 2.261 570 V HA -0.249 3.871 4.120 0.000 0.000 0.246 570 V C 2.174 178.270 176.094 0.003 0.000 1.047 570 V CA 1.445 63.752 62.300 0.012 0.000 1.015 570 V CB -0.388 31.445 31.823 0.017 0.000 0.642 570 V HN 0.224 nan 8.190 nan 0.000 0.446 571 L N 0.061 121.284 121.223 0.000 0.000 2.042 571 L HA -0.185 4.155 4.340 0.000 0.000 0.210 571 L C 2.191 179.056 176.870 -0.009 0.000 1.076 571 L CA 1.880 56.717 54.840 -0.005 0.000 0.749 571 L CB -1.367 40.692 42.059 -0.001 0.000 0.893 571 L HN 0.357 nan 8.230 nan 0.000 0.432 572 D N -0.779 119.618 120.400 -0.004 0.000 2.097 572 D HA -0.190 4.450 4.640 0.000 0.000 0.195 572 D C 2.254 178.549 176.300 -0.009 0.000 0.989 572 D CA 1.021 55.019 54.000 -0.004 0.000 0.827 572 D CB 0.119 40.919 40.800 -0.002 0.000 0.966 572 D HN 0.091 nan 8.370 nan 0.000 0.456 573 K N 0.463 120.855 120.400 -0.013 0.000 2.103 573 K HA -0.009 4.311 4.320 0.000 0.000 0.204 573 K C 2.054 178.638 176.600 -0.028 0.000 1.052 573 K CA 0.719 56.992 56.287 -0.022 0.000 0.945 573 K CB -0.603 31.880 32.500 -0.028 0.000 0.722 573 K HN 0.099 nan 8.250 nan 0.000 0.443 574 C N 0.966 120.250 119.300 -0.026 0.000 2.398 574 C HA -0.115 4.345 4.460 0.000 0.000 0.276 574 C C 2.579 177.519 174.990 -0.082 0.000 1.222 574 C CA 0.758 59.742 59.018 -0.057 0.000 1.746 574 C CB -0.730 26.971 27.740 -0.065 0.000 2.039 574 C HN 0.543 nan 8.230 nan 0.000 0.470 575 Q N 0.471 120.240 119.800 -0.052 0.000 2.079 575 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 575 Q C 2.140 178.140 176.000 0.000 0.000 0.974 575 Q CA 1.330 57.112 55.803 -0.036 0.000 0.840 575 Q CB -0.695 28.037 28.738 -0.011 0.000 0.898 575 Q HN 0.769 nan 8.270 nan 0.000 0.430 576 E N -0.032 120.175 120.200 0.012 0.000 2.085 576 E HA -0.150 4.200 4.350 0.000 0.000 0.194 576 E C 1.935 178.591 176.600 0.093 0.000 0.994 576 E CA 1.355 57.783 56.400 0.046 0.000 0.801 576 E CB 0.215 29.928 29.700 0.022 0.000 0.743 576 E HN 0.116 nan 8.360 nan 0.000 0.453 577 V N 1.147 121.089 119.914 0.047 0.000 2.358 577 V HA -0.237 3.883 4.120 0.000 0.000 0.246 577 V C 2.402 178.591 176.094 0.158 0.000 1.047 577 V CA 1.509 63.861 62.300 0.087 0.000 1.035 577 V CB -0.340 31.477 31.823 -0.010 0.000 0.658 577 V HN 0.318 nan 8.190 nan 0.000 0.452 578 I N 0.085 120.675 120.570 0.032 0.000 2.286 578 I HA -0.249 3.922 4.170 0.000 0.000 0.248 578 I C 2.676 178.860 176.117 0.111 0.000 1.115 578 I CA 1.901 63.212 61.300 0.017 0.000 1.392 578 I CB -0.347 37.561 38.000 -0.153 0.000 1.065 578 I HN 0.355 nan 8.210 nan 0.000 0.418 579 S N -0.199 115.569 115.700 0.112 0.000 2.387 579 S HA -0.239 4.231 4.470 0.000 0.000 0.226 579 S C 1.858 176.546 174.600 0.147 0.000 1.026 579 S CA 0.783 59.048 58.200 0.110 0.000 0.972 579 S CB -0.482 62.770 63.200 0.086 0.000 0.814 579 S HN 0.588 nan 8.310 nan 0.000 0.477 580 W N 1.269 122.586 121.300 0.029 0.000 2.363 580 W HA -0.028 4.632 4.660 0.000 0.000 0.296 580 W C 1.775 178.338 176.519 0.074 0.000 1.212 580 W CA 1.014 58.384 57.345 0.041 0.000 1.260 580 W CB -0.388 29.093 29.460 0.035 0.000 1.131 580 W HN 0.356 nan 8.180 nan 0.000 0.530 581 L N 1.108 122.533 121.223 0.337 0.000 2.056 581 L HA -0.141 4.199 4.340 0.000 0.000 0.207 581 L C 1.912 178.800 176.870 0.029 0.000 1.078 581 L CA 2.504 57.477 54.840 0.223 0.000 0.749 581 L CB -1.442 40.824 42.059 0.344 0.000 0.901 581 L HN -0.024 nan 8.230 nan 0.000 0.433 582 D N -0.661 119.767 120.400 0.048 0.000 2.221 582 D HA -0.135 4.505 4.640 0.000 0.000 0.204 582 D C 1.878 178.140 176.300 -0.064 0.000 0.982 582 D CA 1.227 55.234 54.000 0.012 0.000 0.857 582 D CB 0.213 41.038 40.800 0.042 0.000 0.934 582 D HN 0.408 nan 8.370 nan 0.000 0.475 583 A N -0.756 121.975 122.820 -0.148 0.000 2.195 583 A HA 0.118 4.438 4.320 0.000 0.000 0.210 583 A C 1.022 178.410 177.584 -0.326 0.000 1.165 583 A CA 0.033 51.950 52.037 -0.201 0.000 0.806 583 A CB 0.202 19.091 19.000 -0.184 0.000 0.847 583 A HN 0.129 nan 8.150 nan 0.000 0.482 584 N N -0.158 118.249 118.700 -0.488 0.000 2.553 584 N HA 0.013 4.753 4.740 0.000 0.000 0.298 584 N C 0.916 176.288 175.510 -0.230 0.000 1.596 584 N CA 0.724 53.439 53.050 -0.558 0.000 0.910 584 N CB 0.690 38.416 38.487 -1.269 0.000 1.336 584 N HN 0.414 nan 8.380 nan 0.000 0.497 585 T N -0.830 113.684 114.554 -0.067 0.000 2.962 585 T HA 0.003 4.353 4.350 0.000 0.000 0.270 585 T C 1.122 175.930 174.700 0.180 0.000 1.088 585 T CA 0.910 63.069 62.100 0.099 0.000 1.127 585 T CB 0.032 68.927 68.868 0.045 0.000 0.883 585 T HN 0.128 nan 8.240 nan 0.000 0.493 586 L N 1.435 122.700 121.223 0.071 0.000 2.912 586 L HA 0.575 4.915 4.340 0.000 0.000 0.240 586 L C 1.019 177.900 176.870 0.019 0.000 1.262 586 L CA -0.321 54.565 54.840 0.076 0.000 1.058 586 L CB -0.311 41.763 42.059 0.025 0.000 1.383 586 L HN 0.289 nan 8.230 nan 0.000 0.512 587 A N -0.758 122.022 122.820 -0.068 0.000 2.280 587 A HA 0.432 4.753 4.320 0.000 0.000 0.268 587 A C 0.445 177.867 177.584 -0.270 0.000 1.111 587 A CA -0.454 51.398 52.037 -0.309 0.000 0.814 587 A CB 0.383 18.992 19.000 -0.652 0.000 1.093 587 A HN 0.197 nan 8.150 nan 0.000 0.498 588 E N 0.048 120.106 120.200 -0.236 0.000 2.345 588 E HA 0.074 4.424 4.350 0.000 0.000 0.259 588 E C 0.762 177.306 176.600 -0.093 0.000 1.117 588 E CA -0.385 55.959 56.400 -0.095 0.000 0.913 588 E CB 0.871 30.544 29.700 -0.045 0.000 1.057 588 E HN 0.714 nan 8.360 nan 0.000 0.432 589 K N 1.465 121.925 120.400 0.100 0.000 2.020 589 K HA -0.243 4.077 4.320 0.000 0.000 0.212 589 K C 1.187 177.871 176.600 0.141 0.000 1.050 589 K CA 2.374 58.786 56.287 0.210 0.000 0.929 589 K CB -0.098 32.493 32.500 0.153 0.000 0.714 589 K HN 0.459 nan 8.250 nan 0.000 0.443 590 D N 0.216 120.653 120.400 0.060 0.000 2.178 590 D HA -0.200 4.440 4.640 0.000 0.000 0.201 590 D C 1.315 177.641 176.300 0.043 0.000 0.980 590 D CA 1.530 55.558 54.000 0.047 0.000 0.842 590 D CB -0.401 40.409 40.800 0.017 0.000 0.948 590 D HN 0.537 nan 8.370 nan 0.000 0.472 591 E N -0.638 119.552 120.200 -0.016 0.000 2.107 591 E HA -0.064 4.286 4.350 0.000 0.000 0.191 591 E C 1.758 178.362 176.600 0.007 0.000 0.982 591 E CA 0.609 57.005 56.400 -0.006 0.000 0.809 591 E CB -0.284 29.418 29.700 0.003 0.000 0.756 591 E HN 0.258 nan 8.360 nan 0.000 0.459 592 F N 1.733 121.793 119.950 0.184 0.000 2.234 592 F HA -0.083 4.444 4.527 0.000 0.000 0.299 592 F C 2.113 177.906 175.800 -0.012 0.000 1.087 592 F CA 0.964 59.037 58.000 0.121 0.000 1.340 592 F CB -0.328 38.768 39.000 0.161 0.000 1.031 592 F HN -0.012 nan 8.300 nan 0.000 0.500 593 E N -1.056 119.252 120.200 0.181 0.000 2.047 593 E HA -0.246 4.104 4.350 0.000 0.000 0.191 593 E C 1.973 178.564 176.600 -0.015 0.000 0.987 593 E CA 1.367 57.810 56.400 0.071 0.000 0.799 593 E CB -0.361 29.384 29.700 0.074 0.000 0.752 593 E HN 0.439 nan 8.360 nan 0.000 0.449 594 H N 1.078 120.100 119.070 -0.080 0.000 2.353 594 H HA -0.115 4.441 4.556 0.000 0.000 0.300 594 H C 1.984 177.183 175.328 -0.215 0.000 1.090 594 H CA 1.923 57.892 56.048 -0.131 0.000 1.327 594 H CB 0.188 29.876 29.762 -0.125 0.000 1.383 594 H HN -0.147 nan 8.280 nan 0.000 0.508 595 K N 0.659 120.853 120.400 -0.344 0.000 2.097 595 K HA -0.055 4.265 4.320 0.000 0.000 0.205 595 K C 2.419 178.778 176.600 -0.401 0.000 1.050 595 K CA 1.237 57.207 56.287 -0.529 0.000 0.938 595 K CB -0.223 31.731 32.500 -0.909 0.000 0.718 595 K HN 0.240 nan 8.250 nan 0.000 0.442 596 R N 0.145 120.479 120.500 -0.277 0.000 2.096 596 R HA -0.106 4.234 4.340 0.000 0.000 0.235 596 R C 1.677 177.770 176.300 -0.346 0.000 1.127 596 R CA 1.599 57.527 56.100 -0.286 0.000 0.968 596 R CB -0.029 30.153 30.300 -0.196 0.000 0.861 596 R HN -0.019 nan 8.270 nan 0.000 0.440 597 K N 0.675 120.885 120.400 -0.317 0.000 2.063 597 K HA -0.146 4.174 4.320 0.000 0.000 0.208 597 K C 1.870 178.275 176.600 -0.324 0.000 1.048 597 K CA 1.837 57.944 56.287 -0.300 0.000 0.928 597 K CB -0.045 32.282 32.500 -0.288 0.000 0.713 597 K HN 0.314 nan 8.250 nan 0.000 0.442 598 E N 0.014 119.972 120.200 -0.404 0.000 2.085 598 E HA -0.209 4.141 4.350 0.000 0.000 0.194 598 E C 1.843 178.299 176.600 -0.239 0.000 0.994 598 E CA 1.055 57.264 56.400 -0.319 0.000 0.801 598 E CB -0.153 29.344 29.700 -0.339 0.000 0.743 598 E HN 0.091 nan 8.360 nan 0.000 0.453 599 L N 1.647 122.706 121.223 -0.273 0.000 2.046 599 L HA -0.174 4.166 4.340 0.000 0.000 0.208 599 L C 1.824 178.564 176.870 -0.217 0.000 1.077 599 L CA 1.815 56.518 54.840 -0.228 0.000 0.747 599 L CB -0.219 41.668 42.059 -0.286 0.000 0.896 599 L HN 0.041 nan 8.230 nan 0.000 0.432 600 E N -1.140 118.866 120.200 -0.323 0.000 2.150 600 E HA -0.228 4.122 4.350 0.000 0.000 0.193 600 E C 2.105 178.648 176.600 -0.094 0.000 0.985 600 E CA 0.976 57.245 56.400 -0.218 0.000 0.814 600 E CB -0.099 29.446 29.700 -0.260 0.000 0.752 600 E HN 0.650 nan 8.360 nan 0.000 0.466 601 Q N 0.242 119.972 119.800 -0.116 0.000 2.124 601 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 601 Q C 2.280 178.256 176.000 -0.041 0.000 0.977 601 Q CA 1.209 56.968 55.803 -0.074 0.000 0.850 601 Q CB 0.111 28.796 28.738 -0.088 0.000 0.901 601 Q HN 0.161 nan 8.270 nan 0.000 0.429 602 V N -0.424 119.465 119.914 -0.042 0.000 2.302 602 V HA -0.232 3.888 4.120 0.000 0.000 0.243 602 V C 2.155 178.260 176.094 0.018 0.000 1.036 602 V CA 1.389 63.680 62.300 -0.015 0.000 1.020 602 V CB -0.253 31.558 31.823 -0.020 0.000 0.657 602 V HN 0.465 nan 8.190 nan 0.000 0.453 603 C N 0.004 119.336 119.300 0.053 0.000 2.464 603 C HA -0.023 4.437 4.460 0.000 0.000 0.278 603 C C 2.493 177.542 174.990 0.098 0.000 1.375 603 C CA 0.547 59.628 59.018 0.105 0.000 1.761 603 C CB -1.717 26.161 27.740 0.231 0.000 1.944 603 C HN 0.627 nan 8.230 nan 0.000 0.509 604 N N 1.429 120.179 118.700 0.083 0.000 2.104 604 N HA -0.119 4.621 4.740 0.000 0.000 0.190 604 N C -1.100 174.442 175.510 0.053 0.000 1.024 604 N CA 1.350 54.442 53.050 0.070 0.000 0.853 604 N CB -0.544 37.967 38.487 0.040 0.000 1.008 604 N HN 0.425 nan 8.380 nan 0.000 0.424 605 P HA -0.051 nan 4.420 nan 0.000 0.219 605 P C 0.959 178.283 177.300 0.041 0.000 1.150 605 P CA 0.879 63.999 63.100 0.032 0.000 0.814 605 P CB 0.127 31.839 31.700 0.019 0.000 0.787 606 I N -1.125 119.470 120.570 0.042 0.000 2.163 606 I HA -0.212 3.958 4.170 0.000 0.000 0.240 606 I C 2.267 178.417 176.117 0.054 0.000 1.081 606 I CA 1.412 62.735 61.300 0.039 0.000 1.353 606 I CB -0.653 37.366 38.000 0.031 0.000 1.054 606 I HN -0.172 nan 8.210 nan 0.000 0.407 607 I N -0.007 120.608 120.570 0.075 0.000 2.208 607 I HA -0.304 3.866 4.170 0.000 0.000 0.245 607 I C 2.566 178.792 176.117 0.181 0.000 1.097 607 I CA 1.330 62.699 61.300 0.116 0.000 1.363 607 I CB -0.399 37.673 38.000 0.121 0.000 1.051 607 I HN 0.132 nan 8.210 nan 0.000 0.413 608 S N 0.662 116.444 115.700 0.138 0.000 2.419 608 S HA -0.145 4.325 4.470 0.000 0.000 0.235 608 S C 2.110 176.795 174.600 0.141 0.000 1.019 608 S CA 1.280 59.570 58.200 0.150 0.000 0.982 608 S CB -0.668 62.578 63.200 0.075 0.000 0.789 608 S HN 0.681 nan 8.310 nan 0.000 0.490 609 G N 1.422 110.274 108.800 0.085 0.000 2.448 609 G HA2 -0.115 3.845 3.960 0.000 0.000 0.219 609 G HA3 -0.115 3.845 3.960 0.000 0.000 0.219 609 G C 1.235 176.151 174.900 0.028 0.000 1.127 609 G CA 0.452 45.581 45.100 0.049 0.000 0.766 609 G HN 0.470 nan 8.290 nan 0.000 0.552 610 L N -1.311 119.919 121.223 0.012 0.000 2.156 610 L HA 0.042 4.382 4.340 0.000 0.000 0.208 610 L C 2.348 179.096 176.870 -0.202 0.000 1.095 610 L CA 0.694 55.462 54.840 -0.119 0.000 0.770 610 L CB -0.294 41.633 42.059 -0.221 0.000 0.914 610 L HN 0.190 nan 8.230 nan 0.000 0.439 611 Y N -0.264 120.034 120.300 -0.002 0.000 2.523 611 Y HA -0.035 4.515 4.550 0.000 0.000 0.279 611 Y C 2.486 178.385 175.900 -0.001 0.000 1.139 611 Y CA 0.276 58.375 58.100 -0.002 0.000 1.296 611 Y CB -0.066 38.394 38.460 -0.001 0.000 1.045 611 Y HN 0.170 nan 8.280 nan 0.000 0.538 612 Q N -0.159 119.712 119.800 0.119 0.000 2.369 612 Q HA 0.066 4.406 4.340 0.000 0.000 0.206 612 Q C 1.094 177.112 176.000 0.031 0.000 0.963 612 Q CA 0.719 56.562 55.803 0.067 0.000 0.894 612 Q CB 0.151 28.919 28.738 0.050 0.000 0.965 612 Q HN 0.407 nan 8.270 nan 0.000 0.475 613 G N 0.000 108.802 108.800 0.003 0.000 5.446 613 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 613 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 613 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 613 G HN 0.000 nan 8.290 nan 0.000 0.925