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_C DATA FIRST_RESID 530 DATA SEQUENCE NAAAERVSAK NALESYAFNX KSAVEXXXXX XKISEADKKK VLDKCQEVIS DATA SEQUENCE WLDANTLAEK DEFEHKRKEL EQVCNPIISG LYQGAG 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 0.026 0.000 1.280 530 N CA 0.000 53.062 53.050 0.020 0.000 0.885 530 N CB 0.000 38.497 38.487 0.017 0.000 1.341 531 A N 2.699 125.535 122.820 0.028 0.000 1.898 531 A HA 0.172 4.492 4.320 0.000 0.000 0.216 531 A C 2.110 179.721 177.584 0.045 0.000 1.181 531 A CA 2.254 54.313 52.037 0.036 0.000 0.620 531 A CB -0.906 18.114 19.000 0.033 0.000 0.819 531 A HN 0.952 nan 8.150 nan 0.000 0.442 532 A N -0.092 122.751 122.820 0.038 0.000 1.902 532 A HA 0.161 4.481 4.320 0.000 0.000 0.217 532 A C 2.494 180.102 177.584 0.039 0.000 1.181 532 A CA 2.111 54.172 52.037 0.040 0.000 0.623 532 A CB -0.972 18.046 19.000 0.030 0.000 0.818 532 A HN 1.003 nan 8.150 nan 0.000 0.443 533 A N -0.220 122.619 122.820 0.030 0.000 1.873 533 A HA -0.147 4.173 4.320 0.000 0.000 0.215 533 A C 1.907 179.510 177.584 0.031 0.000 1.186 533 A CA 1.585 53.637 52.037 0.025 0.000 0.616 533 A CB -0.564 18.447 19.000 0.019 0.000 0.823 533 A HN 0.616 nan 8.150 nan 0.000 0.442 534 E N -0.744 119.479 120.200 0.039 0.000 2.085 534 E HA -0.227 4.123 4.350 0.000 0.000 0.194 534 E C 2.317 178.962 176.600 0.076 0.000 0.994 534 E CA 1.229 57.659 56.400 0.050 0.000 0.801 534 E CB -0.187 29.544 29.700 0.051 0.000 0.743 534 E HN 0.571 nan 8.360 nan 0.000 0.453 535 R N 0.745 121.303 120.500 0.097 0.000 2.073 535 R HA -0.131 4.209 4.340 0.000 0.000 0.234 535 R C 2.260 178.619 176.300 0.098 0.000 1.134 535 R CA 1.314 57.514 56.100 0.166 0.000 0.952 535 R CB -0.160 30.248 30.300 0.181 0.000 0.850 535 R HN 0.051 nan 8.270 nan 0.000 0.433 536 V N 0.371 120.307 119.914 0.036 0.000 2.515 536 V HA -0.194 3.926 4.120 0.000 0.000 0.250 536 V C 2.372 178.431 176.094 -0.059 0.000 1.058 536 V CA 1.958 64.237 62.300 -0.035 0.000 1.064 536 V CB -0.314 31.500 31.823 -0.015 0.000 0.675 536 V HN 0.444 nan 8.190 nan 0.000 0.461 537 S N 0.073 115.764 115.700 -0.016 0.000 2.399 537 S HA -0.146 4.325 4.470 0.000 0.000 0.231 537 S C 2.068 176.654 174.600 -0.023 0.000 1.022 537 S CA 1.542 59.733 58.200 -0.014 0.000 0.983 537 S CB -0.202 63.003 63.200 0.008 0.000 0.803 537 S HN 0.606 nan 8.310 nan 0.000 0.480 538 A N 1.177 123.995 122.820 -0.004 0.000 1.929 538 A HA 0.050 4.370 4.320 0.000 0.000 0.216 538 A C 2.110 179.606 177.584 -0.147 0.000 1.176 538 A CA 1.503 53.551 52.037 0.019 0.000 0.628 538 A CB -0.578 18.521 19.000 0.167 0.000 0.816 538 A HN 0.623 nan 8.150 nan 0.000 0.444 539 K N 0.100 120.221 120.400 -0.465 0.000 2.057 539 K HA -0.143 4.178 4.320 0.000 0.000 0.206 539 K C 1.745 178.130 176.600 -0.357 0.000 1.050 539 K CA 1.668 57.388 56.287 -0.945 0.000 0.935 539 K CB -0.323 31.511 32.500 -1.110 0.000 0.715 539 K HN 0.629 nan 8.250 nan 0.000 0.439 540 N N 0.052 118.633 118.700 -0.198 0.000 2.120 540 N HA -0.153 4.587 4.740 0.000 0.000 0.188 540 N C 1.840 177.340 175.510 -0.016 0.000 1.024 540 N CA 0.871 53.875 53.050 -0.077 0.000 0.852 540 N CB -0.143 38.314 38.487 -0.050 0.000 1.003 540 N HN 0.261 nan 8.380 nan 0.000 0.424 541 A N 1.260 124.070 122.820 -0.016 0.000 1.908 541 A HA -0.150 4.170 4.320 0.000 0.000 0.218 541 A C 2.126 179.750 177.584 0.066 0.000 1.181 541 A CA 1.104 53.158 52.037 0.028 0.000 0.627 541 A CB -0.690 18.316 19.000 0.010 0.000 0.818 541 A HN 0.257 nan 8.150 nan 0.000 0.445 542 L N 0.010 121.259 121.223 0.043 0.000 2.027 542 L HA -0.130 4.210 4.340 0.000 0.000 0.206 542 L C 2.321 179.282 176.870 0.152 0.000 1.074 542 L CA 2.723 57.622 54.840 0.098 0.000 0.745 542 L CB -0.677 41.459 42.059 0.128 0.000 0.898 542 L HN 0.618 nan 8.230 nan 0.000 0.433 543 E N -1.136 119.137 120.200 0.121 0.000 2.028 543 E HA -0.205 4.145 4.350 0.000 0.000 0.191 543 E C 2.170 178.931 176.600 0.268 0.000 0.988 543 E CA 1.332 57.853 56.400 0.203 0.000 0.799 543 E CB -0.118 29.688 29.700 0.176 0.000 0.755 543 E HN 0.533 nan 8.360 nan 0.000 0.447 544 S N -0.281 115.532 115.700 0.188 0.000 2.368 544 S HA -0.239 4.231 4.470 0.000 0.000 0.226 544 S C 1.652 176.359 174.600 0.179 0.000 1.044 544 S CA 1.675 59.976 58.200 0.170 0.000 1.062 544 S CB -0.592 62.678 63.200 0.116 0.000 0.931 544 S HN 0.471 nan 8.310 nan 0.000 0.440 545 Y N 1.962 122.296 120.300 0.056 0.000 2.145 545 Y HA -0.157 4.394 4.550 0.000 0.000 0.286 545 Y C 2.374 178.283 175.900 0.015 0.000 1.145 545 Y CA 1.324 59.440 58.100 0.028 0.000 1.148 545 Y CB -0.850 37.614 38.460 0.007 0.000 0.981 545 Y HN 0.230 nan 8.280 nan 0.000 0.507 546 A N -0.108 122.774 122.820 0.103 0.000 1.865 546 A HA -0.197 4.123 4.320 0.000 0.000 0.217 546 A C 2.079 179.546 177.584 -0.195 0.000 1.191 546 A CA 1.954 53.936 52.037 -0.091 0.000 0.623 546 A CB -1.489 17.429 19.000 -0.136 0.000 0.826 546 A HN 0.524 nan 8.150 nan 0.000 0.444 547 F N 0.511 120.444 119.950 -0.027 0.000 2.186 547 F HA -0.044 4.483 4.527 0.000 0.000 0.299 547 F C 1.447 177.202 175.800 -0.075 0.000 1.090 547 F CA 0.698 58.675 58.000 -0.038 0.000 1.307 547 F CB -0.421 38.570 39.000 -0.015 0.000 1.019 547 F HN 0.134 nan 8.300 nan 0.000 0.489 551 S N 1.230 116.924 115.700 -0.011 0.000 2.357 551 S HA -0.014 4.456 4.470 0.000 0.000 0.221 551 S C 2.020 176.607 174.600 -0.022 0.000 1.031 551 S CA 1.429 59.629 58.200 0.001 0.000 0.982 551 S CB -0.101 63.111 63.200 0.020 0.000 0.853 551 S HN 0.364 nan 8.310 nan 0.000 0.458 552 A N 0.748 123.543 122.820 -0.042 0.000 1.986 552 A HA -0.033 4.287 4.320 0.000 0.000 0.220 552 A C 2.173 179.730 177.584 -0.045 0.000 1.171 552 A CA 1.696 53.705 52.037 -0.047 0.000 0.640 552 A CB -1.120 17.839 19.000 -0.069 0.000 0.811 552 A HN 0.580 nan 8.150 nan 0.000 0.451 553 V N 0.395 120.278 119.914 -0.052 0.000 3.611 553 V HA 0.017 4.137 4.120 0.000 0.000 0.281 553 V C 0.375 176.450 176.094 -0.031 0.000 1.247 553 V CA 0.571 62.843 62.300 -0.046 0.000 1.198 553 V CB -1.187 30.603 31.823 -0.056 0.000 0.977 553 V HN 0.614 nan 8.190 nan 0.000 0.445 562 I N 0.930 121.493 120.570 -0.013 0.000 2.619 562 I HA 0.502 4.672 4.170 0.000 0.000 0.292 562 I C -0.498 175.611 176.117 -0.013 0.000 1.100 562 I CA -0.666 60.624 61.300 -0.016 0.000 1.043 562 I CB 2.152 40.138 38.000 -0.025 0.000 1.239 562 I HN 0.262 nan 8.210 nan 0.000 0.420 563 S N 4.809 120.503 115.700 -0.011 0.000 2.553 563 S HA -0.053 4.417 4.470 0.000 0.000 0.293 563 S C 1.027 175.621 174.600 -0.010 0.000 1.296 563 S CA 0.448 58.643 58.200 -0.008 0.000 1.046 563 S CB 0.542 63.738 63.200 -0.006 0.000 0.810 563 S HN 0.826 nan 8.310 nan 0.000 0.505 564 E N 2.882 123.078 120.200 -0.007 0.000 2.208 564 E HA -0.057 4.293 4.350 0.000 0.000 0.193 564 E C 2.177 178.772 176.600 -0.008 0.000 0.988 564 E CA 1.161 57.556 56.400 -0.008 0.000 0.828 564 E CB -0.446 29.251 29.700 -0.005 0.000 0.763 564 E HN 0.791 nan 8.360 nan 0.000 0.478 565 A N 1.232 124.048 122.820 -0.006 0.000 2.016 565 A HA -0.130 4.190 4.320 0.000 0.000 0.217 565 A C 1.706 179.284 177.584 -0.009 0.000 1.162 565 A CA 1.119 53.153 52.037 -0.006 0.000 0.662 565 A CB -0.020 18.978 19.000 -0.002 0.000 0.812 565 A HN 0.028 nan 8.150 nan 0.000 0.450 566 D N -0.194 120.199 120.400 -0.012 0.000 2.120 566 D HA -0.112 4.528 4.640 0.000 0.000 0.202 566 D C 1.907 178.193 176.300 -0.024 0.000 0.972 566 D CA 1.435 55.424 54.000 -0.019 0.000 0.837 566 D CB -0.254 40.532 40.800 -0.023 0.000 0.989 566 D HN 0.583 nan 8.370 nan 0.000 0.469 567 K N 1.079 121.465 120.400 -0.023 0.000 2.089 567 K HA -0.242 4.078 4.320 0.000 0.000 0.210 567 K C 1.886 178.473 176.600 -0.023 0.000 1.048 567 K CA 1.489 57.761 56.287 -0.025 0.000 0.926 567 K CB 0.105 32.593 32.500 -0.020 0.000 0.714 567 K HN -0.169 nan 8.250 nan 0.000 0.448 568 K N 0.891 121.281 120.400 -0.017 0.000 2.103 568 K HA -0.050 4.270 4.320 0.000 0.000 0.204 568 K C 1.942 178.533 176.600 -0.016 0.000 1.052 568 K CA 1.279 57.557 56.287 -0.014 0.000 0.945 568 K CB 0.018 32.512 32.500 -0.009 0.000 0.722 568 K HN 0.133 nan 8.250 nan 0.000 0.443 569 K N -0.060 120.330 120.400 -0.016 0.000 2.026 569 K HA -0.097 4.223 4.320 0.000 0.000 0.208 569 K C 1.752 178.339 176.600 -0.022 0.000 1.048 569 K CA 1.287 57.564 56.287 -0.016 0.000 0.929 569 K CB -0.013 32.479 32.500 -0.014 0.000 0.713 569 K HN -0.070 nan 8.250 nan 0.000 0.439 570 V N 1.458 121.354 119.914 -0.029 0.000 2.287 570 V HA -0.262 3.858 4.120 0.000 0.000 0.248 570 V C 2.300 178.368 176.094 -0.044 0.000 1.053 570 V CA 1.365 63.642 62.300 -0.038 0.000 1.027 570 V CB -0.394 31.398 31.823 -0.051 0.000 0.646 570 V HN 0.286 nan 8.190 nan 0.000 0.447 571 L N -0.038 121.161 121.223 -0.040 0.000 2.017 571 L HA -0.143 4.197 4.340 0.000 0.000 0.208 571 L C 2.172 179.019 176.870 -0.037 0.000 1.073 571 L CA 1.909 56.724 54.840 -0.042 0.000 0.745 571 L CB -1.218 40.822 42.059 -0.030 0.000 0.894 571 L HN 0.337 nan 8.230 nan 0.000 0.432 572 D N -0.822 119.563 120.400 -0.025 0.000 2.117 572 D HA -0.193 4.447 4.640 0.000 0.000 0.197 572 D C 2.235 178.524 176.300 -0.019 0.000 0.987 572 D CA 0.971 54.960 54.000 -0.018 0.000 0.829 572 D CB 0.065 40.859 40.800 -0.010 0.000 0.961 572 D HN 0.080 nan 8.370 nan 0.000 0.460 573 K N 0.340 120.727 120.400 -0.022 0.000 2.057 573 K HA -0.051 4.270 4.320 0.000 0.000 0.206 573 K C 2.054 178.638 176.600 -0.027 0.000 1.050 573 K CA 0.858 57.133 56.287 -0.020 0.000 0.935 573 K CB -0.537 31.952 32.500 -0.018 0.000 0.715 573 K HN 0.104 nan 8.250 nan 0.000 0.439 574 C N 0.410 119.682 119.300 -0.047 0.000 2.413 574 C HA -0.099 4.361 4.460 0.000 0.000 0.276 574 C C 2.661 177.588 174.990 -0.105 0.000 1.248 574 C CA 1.009 59.975 59.018 -0.086 0.000 1.742 574 C CB -0.747 26.915 27.740 -0.131 0.000 2.017 574 C HN 0.588 nan 8.230 nan 0.000 0.481 575 Q N 0.807 120.561 119.800 -0.077 0.000 2.123 575 Q HA -0.106 4.234 4.340 0.000 0.000 0.199 575 Q C 1.989 177.982 176.000 -0.012 0.000 0.966 575 Q CA 1.540 57.306 55.803 -0.061 0.000 0.845 575 Q CB -0.272 28.445 28.738 -0.034 0.000 0.907 575 Q HN 0.649 nan 8.270 nan 0.000 0.439 576 E N -1.131 119.072 120.200 0.005 0.000 2.077 576 E HA -0.153 4.197 4.350 0.000 0.000 0.193 576 E C 1.878 178.533 176.600 0.092 0.000 0.989 576 E CA 1.436 57.862 56.400 0.044 0.000 0.800 576 E CB 0.033 29.750 29.700 0.029 0.000 0.746 576 E HN 0.162 nan 8.360 nan 0.000 0.452 577 V N 1.187 121.137 119.914 0.061 0.000 2.427 577 V HA -0.224 3.897 4.120 0.000 0.000 0.248 577 V C 2.166 178.376 176.094 0.194 0.000 1.051 577 V CA 1.325 63.699 62.300 0.122 0.000 1.048 577 V CB -0.300 31.551 31.823 0.047 0.000 0.666 577 V HN 0.256 nan 8.190 nan 0.000 0.456 578 I N -0.334 120.268 120.570 0.054 0.000 2.252 578 I HA -0.217 3.953 4.170 0.000 0.000 0.245 578 I C 2.675 178.851 176.117 0.098 0.000 1.102 578 I CA 1.675 62.986 61.300 0.020 0.000 1.385 578 I CB -0.300 37.591 38.000 -0.181 0.000 1.064 578 I HN 0.274 nan 8.210 nan 0.000 0.414 579 S N -0.256 115.501 115.700 0.095 0.000 2.383 579 S HA -0.248 4.222 4.470 0.000 0.000 0.227 579 S C 1.783 176.460 174.600 0.130 0.000 1.026 579 S CA 1.174 59.431 58.200 0.095 0.000 0.981 579 S CB -0.411 62.837 63.200 0.080 0.000 0.818 579 S HN 0.570 nan 8.310 nan 0.000 0.472 580 W N 1.658 122.976 121.300 0.029 0.000 2.355 580 W HA -0.118 4.542 4.660 0.000 0.000 0.309 580 W C 1.838 178.402 176.519 0.075 0.000 1.206 580 W CA 1.341 58.712 57.345 0.044 0.000 1.284 580 W CB -0.665 28.820 29.460 0.042 0.000 1.145 580 W HN 0.341 nan 8.180 nan 0.000 0.502 581 L N 1.344 122.736 121.223 0.282 0.000 2.042 581 L HA -0.232 4.108 4.340 0.000 0.000 0.210 581 L C 2.021 178.857 176.870 -0.058 0.000 1.076 581 L CA 2.706 57.622 54.840 0.126 0.000 0.749 581 L CB -1.431 40.814 42.059 0.310 0.000 0.893 581 L HN 0.044 nan 8.230 nan 0.000 0.432 582 D N -0.493 119.899 120.400 -0.014 0.000 2.117 582 D HA -0.137 4.503 4.640 0.000 0.000 0.197 582 D C 1.908 178.151 176.300 -0.096 0.000 0.987 582 D CA 1.332 55.319 54.000 -0.021 0.000 0.829 582 D CB 0.081 40.891 40.800 0.015 0.000 0.961 582 D HN 0.444 nan 8.370 nan 0.000 0.460 583 A N -0.666 122.047 122.820 -0.178 0.000 2.238 583 A HA 0.048 4.368 4.320 0.000 0.000 0.208 583 A C 0.939 178.319 177.584 -0.339 0.000 1.177 583 A CA 0.274 52.180 52.037 -0.219 0.000 0.804 583 A CB 0.039 18.917 19.000 -0.202 0.000 0.823 583 A HN 0.162 nan 8.150 nan 0.000 0.482 584 N N -0.636 117.788 118.700 -0.461 0.000 2.622 584 N HA 0.008 4.748 4.740 0.000 0.000 0.304 584 N C 0.853 176.236 175.510 -0.212 0.000 1.844 584 N CA 0.731 53.465 53.050 -0.527 0.000 0.886 584 N CB 0.768 38.509 38.487 -1.243 0.000 1.366 584 N HN 0.402 nan 8.380 nan 0.000 0.491 585 T N -1.003 113.514 114.554 -0.062 0.000 2.995 585 T HA 0.010 4.360 4.350 0.000 0.000 0.269 585 T C 1.134 175.939 174.700 0.175 0.000 1.091 585 T CA 0.864 63.016 62.100 0.088 0.000 1.128 585 T CB 0.136 69.023 68.868 0.032 0.000 0.891 585 T HN 0.053 nan 8.240 nan 0.000 0.492 586 L N 1.389 122.661 121.223 0.082 0.000 2.741 586 L HA 0.573 4.913 4.340 0.000 0.000 0.237 586 L C 1.362 178.255 176.870 0.038 0.000 1.178 586 L CA -0.312 54.580 54.840 0.085 0.000 0.973 586 L CB -1.316 40.762 42.059 0.031 0.000 1.255 586 L HN 0.375 nan 8.230 nan 0.000 0.498 587 A N -0.052 122.741 122.820 -0.045 0.000 2.387 587 A HA 0.238 4.558 4.320 0.000 0.000 0.251 587 A C 0.729 178.189 177.584 -0.205 0.000 1.113 587 A CA -0.204 51.693 52.037 -0.234 0.000 0.794 587 A CB 0.402 19.105 19.000 -0.496 0.000 1.069 587 A HN 0.271 nan 8.150 nan 0.000 0.506 588 E N 0.027 120.108 120.200 -0.198 0.000 2.349 588 E HA 0.089 4.439 4.350 0.000 0.000 0.262 588 E C 0.743 177.310 176.600 -0.054 0.000 1.088 588 E CA -0.517 55.846 56.400 -0.062 0.000 0.899 588 E CB 0.909 30.591 29.700 -0.030 0.000 1.044 588 E HN 0.710 nan 8.360 nan 0.000 0.420 589 K N 1.512 121.992 120.400 0.134 0.000 2.059 589 K HA -0.248 4.072 4.320 0.000 0.000 0.212 589 K C 1.248 177.936 176.600 0.147 0.000 1.050 589 K CA 2.332 58.759 56.287 0.234 0.000 0.927 589 K CB -0.074 32.523 32.500 0.161 0.000 0.714 589 K HN 0.497 nan 8.250 nan 0.000 0.447 590 D N 0.268 120.702 120.400 0.057 0.000 2.182 590 D HA -0.211 4.429 4.640 0.000 0.000 0.201 590 D C 1.350 177.666 176.300 0.026 0.000 0.986 590 D CA 1.495 55.517 54.000 0.038 0.000 0.847 590 D CB -0.494 40.309 40.800 0.006 0.000 0.942 590 D HN 0.511 nan 8.370 nan 0.000 0.467 591 E N -0.504 119.670 120.200 -0.043 0.000 2.106 591 E HA -0.095 4.255 4.350 0.000 0.000 0.192 591 E C 1.932 178.503 176.600 -0.049 0.000 0.984 591 E CA 0.701 57.065 56.400 -0.060 0.000 0.806 591 E CB -0.292 29.378 29.700 -0.050 0.000 0.750 591 E HN 0.276 nan 8.360 nan 0.000 0.458 592 F N 1.529 121.577 119.950 0.163 0.000 2.186 592 F HA -0.067 4.460 4.527 0.000 0.000 0.299 592 F C 2.186 177.989 175.800 0.006 0.000 1.090 592 F CA 0.933 59.010 58.000 0.127 0.000 1.307 592 F CB -0.319 38.779 39.000 0.164 0.000 1.019 592 F HN -0.028 nan 8.300 nan 0.000 0.489 593 E N -1.065 119.250 120.200 0.192 0.000 2.072 593 E HA -0.227 4.123 4.350 0.000 0.000 0.191 593 E C 2.248 178.852 176.600 0.007 0.000 0.985 593 E CA 0.991 57.440 56.400 0.081 0.000 0.801 593 E CB -0.396 29.351 29.700 0.077 0.000 0.750 593 E HN 0.466 nan 8.360 nan 0.000 0.452 594 H N 0.949 119.974 119.070 -0.074 0.000 2.319 594 H HA -0.139 4.417 4.556 0.000 0.000 0.299 594 H C 1.807 177.022 175.328 -0.187 0.000 1.092 594 H CA 1.619 57.592 56.048 -0.126 0.000 1.302 594 H CB 0.333 30.010 29.762 -0.141 0.000 1.373 594 H HN -0.106 nan 8.280 nan 0.000 0.497 595 K N 0.821 120.996 120.400 -0.375 0.000 2.097 595 K HA -0.064 4.256 4.320 0.000 0.000 0.205 595 K C 2.514 178.930 176.600 -0.307 0.000 1.050 595 K CA 0.767 56.764 56.287 -0.483 0.000 0.938 595 K CB -0.323 31.803 32.500 -0.623 0.000 0.718 595 K HN 0.224 nan 8.250 nan 0.000 0.442 596 R N 0.745 121.130 120.500 -0.192 0.000 2.073 596 R HA -0.111 4.230 4.340 0.000 0.000 0.234 596 R C 1.805 177.945 176.300 -0.267 0.000 1.134 596 R CA 1.707 57.684 56.100 -0.205 0.000 0.952 596 R CB -0.025 30.175 30.300 -0.165 0.000 0.850 596 R HN 0.079 nan 8.270 nan 0.000 0.433 597 K N 0.174 120.430 120.400 -0.241 0.000 2.063 597 K HA -0.197 4.123 4.320 0.000 0.000 0.208 597 K C 2.073 178.536 176.600 -0.229 0.000 1.048 597 K CA 1.668 57.827 56.287 -0.214 0.000 0.928 597 K CB -0.118 32.283 32.500 -0.164 0.000 0.713 597 K HN 0.305 nan 8.250 nan 0.000 0.442 598 E N 0.712 120.718 120.200 -0.324 0.000 2.077 598 E HA -0.199 4.151 4.350 0.000 0.000 0.193 598 E C 2.009 178.504 176.600 -0.175 0.000 0.989 598 E CA 0.827 57.053 56.400 -0.290 0.000 0.800 598 E CB 0.080 29.515 29.700 -0.441 0.000 0.746 598 E HN 0.111 nan 8.360 nan 0.000 0.452 599 L N 1.640 122.767 121.223 -0.160 0.000 2.044 599 L HA -0.148 4.192 4.340 0.000 0.000 0.205 599 L C 2.353 179.225 176.870 0.004 0.000 1.075 599 L CA 2.097 56.907 54.840 -0.050 0.000 0.747 599 L CB -0.515 41.555 42.059 0.018 0.000 0.903 599 L HN 0.186 nan 8.230 nan 0.000 0.435 600 E N -1.014 119.117 120.200 -0.114 0.000 2.160 600 E HA -0.322 4.028 4.350 0.000 0.000 0.195 600 E C 1.917 178.502 176.600 -0.024 0.000 0.991 600 E CA 1.537 57.883 56.400 -0.090 0.000 0.810 600 E CB -0.531 28.976 29.700 -0.321 0.000 0.742 600 E HN 0.696 nan 8.360 nan 0.000 0.466 601 Q N 0.453 120.223 119.800 -0.051 0.000 2.170 601 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 601 Q C 2.259 178.254 176.000 -0.008 0.000 0.976 601 Q CA 1.772 57.559 55.803 -0.026 0.000 0.858 601 Q CB 0.187 28.903 28.738 -0.037 0.000 0.907 601 Q HN 0.235 nan 8.270 nan 0.000 0.433 602 V N -0.898 119.011 119.914 -0.009 0.000 2.374 602 V HA -0.213 3.907 4.120 0.000 0.000 0.241 602 V C 2.159 178.246 176.094 -0.012 0.000 1.034 602 V CA 1.251 63.546 62.300 -0.009 0.000 1.037 602 V CB -0.222 31.595 31.823 -0.010 0.000 0.682 602 V HN 0.466 nan 8.190 nan 0.000 0.463 603 C N 0.400 119.715 119.300 0.026 0.000 2.446 603 C HA -0.107 4.353 4.460 0.000 0.000 0.277 603 C C 2.549 177.543 174.990 0.007 0.000 1.275 603 C CA 1.067 60.099 59.018 0.024 0.000 1.727 603 C CB -1.663 26.117 27.740 0.067 0.000 2.010 603 C HN 0.638 nan 8.230 nan 0.000 0.486 604 N N 1.329 120.055 118.700 0.043 0.000 2.104 604 N HA -0.124 4.616 4.740 0.000 0.000 0.190 604 N C -1.055 174.397 175.510 -0.096 0.000 1.024 604 N CA 1.348 54.405 53.050 0.012 0.000 0.853 604 N CB -0.778 37.730 38.487 0.035 0.000 1.008 604 N HN 0.435 nan 8.380 nan 0.000 0.424 605 P HA -0.108 nan 4.420 nan 0.000 0.216 605 P C 1.122 178.215 177.300 -0.346 0.000 1.150 605 P CA 1.030 63.860 63.100 -0.451 0.000 0.837 605 P CB 0.078 31.360 31.700 -0.697 0.000 0.786 606 I N -1.620 118.825 120.570 -0.209 0.000 2.233 606 I HA -0.179 3.991 4.170 0.000 0.000 0.243 606 I C 2.189 178.244 176.117 -0.103 0.000 1.093 606 I CA 1.026 62.242 61.300 -0.139 0.000 1.380 606 I CB -0.447 37.498 38.000 -0.091 0.000 1.067 606 I HN -0.143 nan 8.210 nan 0.000 0.413 607 I N 0.533 121.051 120.570 -0.087 0.000 2.394 607 I HA -0.235 3.935 4.170 0.000 0.000 0.251 607 I C 2.572 178.652 176.117 -0.061 0.000 1.136 607 I CA 1.609 62.869 61.300 -0.066 0.000 1.425 607 I CB -0.182 37.781 38.000 -0.062 0.000 1.079 607 I HN 0.249 nan 8.210 nan 0.000 0.425 608 S N -0.374 115.282 115.700 -0.074 0.000 2.458 608 S HA 0.205 4.675 4.470 0.000 0.000 0.223 608 S C 1.871 176.440 174.600 -0.051 0.000 1.019 608 S CA 0.326 58.493 58.200 -0.054 0.000 0.937 608 S CB -0.444 62.727 63.200 -0.049 0.000 0.788 608 S HN 0.678 nan 8.310 nan 0.000 0.511 609 G N 1.489 110.241 108.800 -0.080 0.000 2.187 609 G HA2 -0.266 3.694 3.960 0.000 0.000 0.261 609 G HA3 -0.266 3.694 3.960 0.000 0.000 0.261 609 G C 0.547 175.439 174.900 -0.012 0.000 1.000 609 G CA 0.654 45.724 45.100 -0.051 0.000 0.718 609 G HN 0.543 nan 8.290 nan 0.000 0.519 610 L N -1.232 119.976 121.223 -0.025 0.000 2.265 610 L HA -0.025 4.315 4.340 0.000 0.000 0.215 610 L C 2.482 179.483 176.870 0.218 0.000 1.117 610 L CA 1.192 56.074 54.840 0.071 0.000 0.782 610 L CB -0.306 41.797 42.059 0.074 0.000 0.914 610 L HN 0.550 nan 8.230 nan 0.000 0.441 611 Y N -0.471 119.831 120.300 0.003 0.000 2.616 611 Y HA -0.044 4.507 4.550 0.000 0.000 0.296 611 Y C 1.042 176.943 175.900 0.001 0.000 1.154 611 Y CA -0.508 57.593 58.100 0.002 0.000 1.325 611 Y CB 0.067 38.528 38.460 0.001 0.000 1.007 611 Y HN 0.323 nan 8.280 nan 0.000 0.542 612 Q N -0.678 119.217 119.800 0.158 0.000 2.235 612 Q HA 0.428 4.768 4.340 0.000 0.000 0.256 612 Q C 0.564 176.600 176.000 0.060 0.000 0.951 612 Q CA 0.287 56.144 55.803 0.090 0.000 0.890 612 Q CB 1.954 30.728 28.738 0.059 0.000 1.279 612 Q HN 0.399 nan 8.270 nan 0.000 0.444 613 G N 0.443 109.268 108.800 0.042 0.000 2.905 613 G HA2 -0.216 3.745 3.960 0.000 0.000 0.196 613 G HA3 -0.216 3.745 3.960 0.000 0.000 0.196 613 G C 0.785 175.697 174.900 0.020 0.000 1.044 613 G CA 0.166 45.283 45.100 0.028 0.000 0.778 613 G HN 0.640 nan 8.290 nan 0.000 0.474 614 A N 0.867 123.698 122.820 0.019 0.000 2.066 614 A HA 0.590 4.910 4.320 0.000 0.000 0.218 614 A C 1.694 179.282 177.584 0.007 0.000 1.157 614 A CA 2.232 54.275 52.037 0.010 0.000 0.670 614 A CB -0.490 18.512 19.000 0.004 0.000 0.804 614 A HN 1.649 nan 8.150 nan 0.000 0.453 615 G N 0.000 108.805 108.800 0.009 0.000 5.446 615 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 615 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 615 G CA 0.000 45.104 45.100 0.006 0.000 0.502 615 G HN 0.000 nan 8.290 nan 0.000 0.925