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 1czg_1_E DATA FIRST_RESID 501 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GTFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 501 T C 0.000 174.687 174.700 -0.022 0.000 0.000 501 T CA 0.000 62.092 62.100 -0.014 0.000 0.000 501 T CB 0.000 68.861 68.868 -0.012 0.000 0.000 502 P HA 0.403 nan 4.420 nan 0.000 0.274 502 P C -0.866 176.406 177.300 -0.047 0.000 1.231 502 P CA -0.318 62.763 63.100 -0.031 0.000 0.790 502 P CB 0.618 32.303 31.700 -0.025 0.000 0.951 503 D N 0.514 120.883 120.400 -0.051 0.000 2.414 503 D HA 0.032 4.672 4.640 0.000 0.000 0.242 503 D C 0.882 177.137 176.300 -0.075 0.000 1.129 503 D CA -0.114 53.844 54.000 -0.070 0.000 0.885 503 D CB 0.560 41.322 40.800 -0.063 0.000 1.198 503 D HN 0.351 nan 8.370 nan 0.000 0.437 504 c N 2.312 120.850 118.600 -0.103 0.000 2.370 504 c HA 0.398 4.969 4.570 0.000 0.000 0.348 504 c C -0.032 173.992 174.090 -0.110 0.000 1.477 504 c CA 0.396 56.662 56.329 -0.105 0.000 2.302 504 c CB -0.019 42.410 42.510 -0.135 0.000 2.220 504 c HN 0.521 nan 8.230 nan 0.000 0.625 505 V N -0.560 119.268 119.914 -0.144 0.000 3.087 505 V HA 0.733 4.853 4.120 0.000 0.000 0.306 505 V C -0.919 175.087 176.094 -0.147 0.000 1.187 505 V CA -0.117 62.102 62.300 -0.135 0.000 0.999 505 V CB 1.201 32.935 31.823 -0.148 0.000 1.049 505 V HN 0.293 nan 8.190 nan 0.000 0.431 506 T N 1.501 115.985 114.554 -0.117 0.000 2.916 506 T HA 0.962 5.312 4.350 0.000 0.000 0.298 506 T C 0.056 174.701 174.700 -0.091 0.000 1.031 506 T CA 0.168 62.202 62.100 -0.110 0.000 0.993 506 T CB 1.413 70.230 68.868 -0.085 0.000 1.045 506 T HN 1.907 nan 8.240 nan 0.000 0.454 507 G N 1.972 110.718 108.800 -0.090 0.000 2.345 507 G HA2 0.299 4.259 3.960 0.000 0.000 0.285 507 G HA3 0.299 4.259 3.960 0.000 0.000 0.285 507 G C -1.912 172.950 174.900 -0.063 0.000 1.297 507 G CA -0.990 44.069 45.100 -0.068 0.000 0.875 507 G HN 0.646 nan 8.290 nan 0.000 0.506 508 K N -0.305 120.068 120.400 -0.045 0.000 2.118 508 K HA 0.539 4.859 4.320 0.000 0.000 0.264 508 K C -0.034 176.538 176.600 -0.047 0.000 1.000 508 K CA -0.616 55.654 56.287 -0.029 0.000 0.929 508 K CB 2.185 34.680 32.500 -0.009 0.000 1.021 508 K HN 0.257 nan 8.250 nan 0.000 0.463 509 V N 3.707 123.604 119.914 -0.029 0.000 2.421 509 V HA -0.034 4.086 4.120 0.000 0.000 0.271 509 V C 1.359 177.428 176.094 -0.040 0.000 1.031 509 V CA 0.413 62.684 62.300 -0.048 0.000 1.032 509 V CB 0.244 32.071 31.823 0.007 0.000 1.009 509 V HN 0.788 nan 8.190 nan 0.000 0.477 510 E N 3.980 124.121 120.200 -0.099 0.000 2.046 510 E HA -0.008 4.342 4.350 0.000 0.000 0.190 510 E C -0.127 176.516 176.600 0.072 0.000 0.982 510 E CA 1.275 57.660 56.400 -0.025 0.000 0.800 510 E CB 0.317 29.997 29.700 -0.033 0.000 0.756 510 E HN 0.864 nan 8.360 nan 0.000 0.449 511 Y N -1.754 118.542 120.300 -0.007 0.000 2.656 511 Y HA 0.451 5.001 4.550 -0.000 0.000 0.334 511 Y C -0.785 175.088 175.900 -0.044 0.000 1.179 511 Y CA -1.255 56.837 58.100 -0.013 0.000 1.050 511 Y CB 1.041 39.489 38.460 -0.020 0.000 1.308 511 Y HN -0.194 nan 8.280 nan 0.000 0.456 512 T N -0.300 114.357 114.554 0.173 0.000 2.916 512 T HA 0.683 5.033 4.350 0.000 0.000 0.292 512 T C -1.406 173.247 174.700 -0.079 0.000 1.055 512 T CA -1.020 61.029 62.100 -0.086 0.000 1.009 512 T CB 2.364 71.164 68.868 -0.113 0.000 1.118 512 T HN 0.914 nan 8.240 nan 0.000 0.497 513 K N 1.017 121.186 120.400 -0.385 0.000 2.513 513 K HA 0.396 4.716 4.320 0.000 0.000 0.251 513 K C -2.025 174.391 176.600 -0.307 0.000 0.939 513 K CA -0.864 55.303 56.287 -0.199 0.000 0.793 513 K CB 2.121 34.590 32.500 -0.052 0.000 1.241 513 K HN 0.751 nan 8.250 nan 0.000 0.431 514 Y N 3.957 124.191 120.300 -0.110 0.000 2.313 514 Y HA 0.333 4.884 4.550 0.001 0.000 0.332 514 Y C -0.514 175.377 175.900 -0.015 0.000 1.071 514 Y CA -0.114 58.018 58.100 0.053 0.000 1.169 514 Y CB 0.830 39.389 38.460 0.164 0.000 1.192 514 Y HN 0.573 nan 8.280 nan 0.000 0.487 515 N N 4.518 123.044 118.700 -0.288 0.000 2.443 515 N HA 0.035 4.775 4.740 0.000 0.000 0.293 515 N C 0.566 176.027 175.510 -0.083 0.000 1.159 515 N CA -0.406 52.552 53.050 -0.153 0.000 0.904 515 N CB 1.139 39.486 38.487 -0.234 0.000 1.214 515 N HN 0.835 nan 8.380 nan 0.000 0.513 516 D N 0.329 120.722 120.400 -0.011 0.000 2.221 516 D HA -0.177 4.463 4.640 0.000 0.000 0.204 516 D C 0.076 176.381 176.300 0.008 0.000 0.982 516 D CA 1.025 55.047 54.000 0.037 0.000 0.857 516 D CB 0.208 41.017 40.800 0.015 0.000 0.934 516 D HN 0.598 nan 8.370 nan 0.000 0.475 517 D N -0.537 119.814 120.400 -0.081 0.000 2.336 517 D HA -0.039 4.601 4.640 0.000 0.000 0.228 517 D C 0.250 176.457 176.300 -0.154 0.000 1.120 517 D CA 0.001 53.952 54.000 -0.082 0.000 0.839 517 D CB -0.080 40.653 40.800 -0.111 0.000 0.932 517 D HN 0.081 nan 8.370 nan 0.000 0.509 518 D N -0.324 119.916 120.400 -0.267 0.000 2.946 518 D HA -0.173 4.467 4.640 0.000 0.000 0.202 518 D C 0.285 176.094 176.300 -0.818 0.000 1.068 518 D CA 1.522 55.165 54.000 -0.594 0.000 1.011 518 D CB -1.914 38.634 40.800 -0.420 0.000 1.105 518 D HN 0.578 nan 8.370 nan 0.000 0.425 519 T N -1.905 112.338 114.554 -0.518 0.000 2.766 519 T HA 0.451 4.801 4.350 0.000 0.000 0.295 519 T C -0.017 174.495 174.700 -0.313 0.000 1.024 519 T CA -0.518 61.368 62.100 -0.356 0.000 1.018 519 T CB 1.431 70.175 68.868 -0.207 0.000 1.002 519 T HN 0.072 nan 8.240 nan 0.000 0.532 520 F N 0.080 119.861 119.950 -0.282 0.000 2.540 520 F HA 0.547 5.073 4.527 -0.000 0.000 0.317 520 F C -0.289 175.520 175.800 0.014 0.000 1.104 520 F CA -0.577 57.312 58.000 -0.184 0.000 0.913 520 F CB 2.270 41.181 39.000 -0.148 0.000 1.170 520 F HN 0.744 nan 8.300 nan 0.000 0.450 521 T N 5.024 119.380 114.554 -0.330 0.000 2.856 521 T HA 0.656 5.006 4.350 0.000 0.000 0.283 521 T C -1.416 173.161 174.700 -0.205 0.000 1.008 521 T CA -0.569 61.473 62.100 -0.097 0.000 0.997 521 T CB 1.755 70.596 68.868 -0.045 0.000 0.992 521 T HN 0.475 nan 8.240 nan 0.000 0.454 522 V N 2.767 122.662 119.914 -0.032 0.000 2.876 522 V HA 0.795 4.915 4.120 0.000 0.000 0.312 522 V C -1.448 174.495 176.094 -0.252 0.000 1.085 522 V CA -0.938 61.285 62.300 -0.128 0.000 0.945 522 V CB 2.235 34.066 31.823 0.013 0.000 1.017 522 V HN 0.733 nan 8.190 nan 0.000 0.428 523 K N 4.633 124.748 120.400 -0.475 0.000 2.449 523 K HA 0.716 5.036 4.320 0.000 0.000 0.257 523 K C -1.782 174.607 176.600 -0.352 0.000 0.989 523 K CA -0.280 55.678 56.287 -0.549 0.000 0.916 523 K CB 1.340 33.100 32.500 -1.233 0.000 1.136 523 K HN 0.461 nan 8.250 nan 0.000 0.439 524 V N 3.997 123.763 119.914 -0.247 0.000 2.656 524 V HA 0.728 4.848 4.120 0.000 0.000 0.307 524 V C 0.881 176.886 176.094 -0.148 0.000 1.051 524 V CA 0.013 62.200 62.300 -0.189 0.000 0.893 524 V CB 1.027 32.726 31.823 -0.207 0.000 0.999 524 V HN 1.006 nan 8.190 nan 0.000 0.426 525 G N 4.232 112.966 108.800 -0.110 0.000 2.591 525 G HA2 -0.292 3.668 3.960 0.000 0.000 0.298 525 G HA3 -0.292 3.668 3.960 0.000 0.000 0.298 525 G C 0.456 175.315 174.900 -0.068 0.000 1.195 525 G CA 0.694 45.746 45.100 -0.081 0.000 0.989 525 G HN 1.034 nan 8.290 nan 0.000 0.551 526 D N 0.611 120.977 120.400 -0.056 0.000 2.395 526 D HA 0.195 4.835 4.640 0.000 0.000 0.213 526 D C 0.399 176.678 176.300 -0.034 0.000 1.110 526 D CA 0.270 54.250 54.000 -0.034 0.000 0.835 526 D CB 0.273 41.062 40.800 -0.018 0.000 0.965 526 D HN 0.342 nan 8.370 nan 0.000 0.505 527 K N 0.949 121.312 120.400 -0.063 0.000 2.156 527 K HA 0.378 4.698 4.320 0.000 0.000 0.254 527 K C -0.467 176.087 176.600 -0.077 0.000 0.950 527 K CA -0.534 55.719 56.287 -0.056 0.000 0.849 527 K CB 2.479 34.931 32.500 -0.080 0.000 1.100 527 K HN 0.118 nan 8.250 nan 0.000 0.434 528 E N 3.552 123.736 120.200 -0.027 0.000 2.155 528 E HA 0.370 4.720 4.350 0.000 0.000 0.264 528 E C -1.154 175.472 176.600 0.042 0.000 0.886 528 E CA -0.411 55.980 56.400 -0.015 0.000 0.752 528 E CB 0.664 30.393 29.700 0.049 0.000 1.133 528 E HN 0.385 nan 8.360 nan 0.000 0.414 529 L N 4.492 125.747 121.223 0.054 0.000 2.333 529 L HA 0.658 4.999 4.340 0.000 0.000 0.263 529 L C -0.612 176.467 176.870 0.349 0.000 1.014 529 L CA -1.218 53.715 54.840 0.155 0.000 0.820 529 L CB 1.363 43.464 42.059 0.071 0.000 1.352 529 L HN 0.554 nan 8.230 nan 0.000 0.421 530 F N -1.163 118.901 119.950 0.190 0.000 2.620 530 F HA 0.885 5.412 4.527 -0.000 0.000 0.320 530 F C -0.533 175.055 175.800 -0.354 0.000 1.069 530 F CA -0.687 57.318 58.000 0.009 0.000 0.953 530 F CB 2.046 41.011 39.000 -0.059 0.000 1.322 530 F HN 0.353 nan 8.300 nan 0.000 0.479 531 T N 0.589 114.949 114.554 -0.323 0.000 2.903 531 T HA 0.337 4.688 4.350 0.000 0.000 0.299 531 T C -0.485 174.123 174.700 -0.153 0.000 1.093 531 T CA -0.526 61.206 62.100 -0.614 0.000 1.002 531 T CB 1.248 69.473 68.868 -1.072 0.000 1.127 531 T HN 0.942 nan 8.240 nan 0.000 0.488 532 N N 1.773 120.385 118.700 -0.146 0.000 2.187 532 N HA 0.094 4.835 4.740 0.000 0.000 0.212 532 N C -0.323 175.166 175.510 -0.036 0.000 1.152 532 N CA -0.461 52.550 53.050 -0.066 0.000 0.872 532 N CB 0.276 38.792 38.487 0.049 0.000 1.025 532 N HN 0.262 nan 8.380 nan 0.000 0.514 533 R N 0.749 121.214 120.500 -0.059 0.000 2.248 533 R HA 0.108 4.448 4.340 0.000 0.000 0.328 533 R C 0.234 176.577 176.300 0.072 0.000 1.067 533 R CA -0.485 55.653 56.100 0.063 0.000 0.924 533 R CB -0.228 30.081 30.300 0.016 0.000 1.013 533 R HN 0.244 nan 8.270 nan 0.000 0.454 534 W N 1.764 123.045 121.300 -0.032 0.000 2.374 534 W HA -0.069 4.591 4.660 -0.001 0.000 0.288 534 W C 1.451 177.940 176.519 -0.051 0.000 1.218 534 W CA 0.626 57.951 57.345 -0.033 0.000 1.245 534 W CB -0.306 29.149 29.460 -0.008 0.000 1.126 534 W HN 0.523 nan 8.180 nan 0.000 0.545 535 N N 0.296 119.102 118.700 0.178 0.000 2.289 535 N HA -0.103 4.637 4.740 0.000 0.000 0.184 535 N C 1.641 177.175 175.510 0.041 0.000 1.016 535 N CA 1.111 54.215 53.050 0.090 0.000 0.872 535 N CB -0.743 37.791 38.487 0.077 0.000 0.973 535 N HN 0.255 nan 8.380 nan 0.000 0.433 536 L N 1.183 122.430 121.223 0.039 0.000 2.376 536 L HA -0.099 4.241 4.340 0.000 0.000 0.219 536 L C 2.298 179.124 176.870 -0.073 0.000 1.133 536 L CA 0.579 55.457 54.840 0.063 0.000 0.816 536 L CB -0.214 41.915 42.059 0.117 0.000 0.933 536 L HN 0.163 nan 8.230 nan 0.000 0.449 537 Q N -0.214 119.407 119.800 -0.298 0.000 1.993 537 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 537 Q C 2.475 178.195 176.000 -0.466 0.000 0.984 537 Q CA 2.100 57.412 55.803 -0.818 0.000 0.837 537 Q CB -0.233 28.029 28.738 -0.794 0.000 0.902 537 Q HN 0.581 nan 8.270 nan 0.000 0.423 538 S N 0.645 116.223 115.700 -0.203 0.000 2.402 538 S HA -0.066 4.404 4.470 0.000 0.000 0.229 538 S C 2.022 176.595 174.600 -0.045 0.000 1.021 538 S CA 0.624 58.771 58.200 -0.089 0.000 0.974 538 S CB -0.453 62.719 63.200 -0.046 0.000 0.800 538 S HN 0.246 nan 8.310 nan 0.000 0.484 539 L N 0.623 121.822 121.223 -0.041 0.000 2.017 539 L HA -0.005 4.335 4.340 0.000 0.000 0.208 539 L C 2.647 179.574 176.870 0.096 0.000 1.073 539 L CA 1.254 56.062 54.840 -0.053 0.000 0.745 539 L CB -0.692 41.330 42.059 -0.062 0.000 0.894 539 L HN 0.312 nan 8.230 nan 0.000 0.432 540 L N -0.676 120.677 121.223 0.216 0.000 2.201 540 L HA -0.210 4.130 4.340 0.000 0.000 0.212 540 L C 2.487 179.523 176.870 0.277 0.000 1.105 540 L CA 0.558 55.604 54.840 0.343 0.000 0.775 540 L CB -0.289 42.031 42.059 0.435 0.000 0.913 540 L HN 0.246 nan 8.230 nan 0.000 0.440 541 L N -1.022 120.323 121.223 0.203 0.000 2.109 541 L HA -0.107 4.233 4.340 0.000 0.000 0.207 541 L C 2.572 179.517 176.870 0.125 0.000 1.086 541 L CA 1.546 56.504 54.840 0.197 0.000 0.760 541 L CB -0.330 41.830 42.059 0.168 0.000 0.910 541 L HN 0.058 nan 8.230 nan 0.000 0.437 542 S N -0.050 115.696 115.700 0.077 0.000 2.370 542 S HA -0.194 4.277 4.470 0.000 0.000 0.226 542 S C 2.125 176.766 174.600 0.067 0.000 1.033 542 S CA 1.173 59.398 58.200 0.041 0.000 1.011 542 S CB -0.670 62.518 63.200 -0.020 0.000 0.852 542 S HN 0.650 nan 8.310 nan 0.000 0.457 543 A N 1.295 124.185 122.820 0.117 0.000 1.908 543 A HA -0.246 4.074 4.320 0.000 0.000 0.218 543 A C 2.140 179.800 177.584 0.128 0.000 1.181 543 A CA 1.945 54.085 52.037 0.171 0.000 0.627 543 A CB -0.787 18.412 19.000 0.331 0.000 0.818 543 A HN 0.584 nan 8.150 nan 0.000 0.445 544 Q N -0.398 119.482 119.800 0.132 0.000 2.020 544 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 544 Q C 2.048 178.097 176.000 0.082 0.000 0.982 544 Q CA 1.805 57.671 55.803 0.104 0.000 0.838 544 Q CB -0.264 28.550 28.738 0.126 0.000 0.899 544 Q HN 0.689 nan 8.270 nan 0.000 0.423 545 I N 0.839 121.458 120.570 0.081 0.000 2.208 545 I HA -0.264 3.906 4.170 0.000 0.000 0.245 545 I C 2.279 178.425 176.117 0.048 0.000 1.097 545 I CA 1.781 63.117 61.300 0.061 0.000 1.363 545 I CB -0.428 37.605 38.000 0.055 0.000 1.051 545 I HN 0.435 nan 8.210 nan 0.000 0.413 546 T N -1.821 112.762 114.554 0.048 0.000 3.129 546 T HA 0.237 4.587 4.350 0.000 0.000 0.251 546 T C 1.410 176.134 174.700 0.041 0.000 1.117 546 T CA 0.337 62.460 62.100 0.038 0.000 1.034 546 T CB 0.074 68.961 68.868 0.031 0.000 0.968 546 T HN 0.560 nan 8.240 nan 0.000 0.526 547 G N 1.914 110.743 108.800 0.048 0.000 2.273 547 G HA2 -0.270 3.690 3.960 0.000 0.000 0.280 547 G HA3 -0.270 3.690 3.960 0.000 0.000 0.280 547 G C -0.020 174.907 174.900 0.044 0.000 1.047 547 G CA 0.362 45.488 45.100 0.042 0.000 0.869 547 G HN 0.610 nan 8.290 nan 0.000 0.502 548 M N 0.139 119.778 119.600 0.065 0.000 2.228 548 M HA 0.358 4.838 4.480 0.000 0.000 0.326 548 M C 0.852 177.185 176.300 0.056 0.000 1.122 548 M CA 0.251 55.596 55.300 0.075 0.000 1.161 548 M CB 0.619 33.297 32.600 0.130 0.000 1.437 548 M HN 0.092 nan 8.290 nan 0.000 0.465 549 T N 2.155 116.732 114.554 0.039 0.000 2.806 549 T HA 0.503 4.853 4.350 0.000 0.000 0.290 549 T C -0.444 174.244 174.700 -0.021 0.000 0.966 549 T CA -0.753 61.347 62.100 0.001 0.000 1.060 549 T CB 0.604 69.467 68.868 -0.008 0.000 0.927 549 T HN 0.545 nan 8.240 nan 0.000 0.485 550 V N 1.241 121.107 119.914 -0.080 0.000 2.864 550 V HA 0.876 4.996 4.120 0.000 0.000 0.314 550 V C -0.370 175.602 176.094 -0.203 0.000 1.073 550 V CA -0.697 61.493 62.300 -0.184 0.000 0.956 550 V CB 2.224 33.886 31.823 -0.269 0.000 1.023 550 V HN 0.757 nan 8.190 nan 0.000 0.435 551 T N 5.011 119.417 114.554 -0.246 0.000 2.812 551 T HA 0.654 5.004 4.350 0.000 0.000 0.282 551 T C -0.355 174.175 174.700 -0.285 0.000 0.990 551 T CA -0.121 61.849 62.100 -0.217 0.000 0.960 551 T CB 1.022 69.799 68.868 -0.153 0.000 0.948 551 T HN 0.664 nan 8.240 nan 0.000 0.438 552 I N 3.487 123.872 120.570 -0.310 0.000 2.336 552 I HA 0.382 4.552 4.170 0.000 0.000 0.292 552 I C 0.154 176.121 176.117 -0.250 0.000 0.991 552 I CA -0.796 60.268 61.300 -0.394 0.000 1.227 552 I CB 1.354 38.972 38.000 -0.637 0.000 1.366 552 I HN 0.333 nan 8.210 nan 0.000 0.466 553 K N 4.398 124.696 120.400 -0.170 0.000 2.265 553 K HA 0.649 4.969 4.320 0.000 0.000 0.267 553 K C -0.526 176.041 176.600 -0.054 0.000 0.994 553 K CA -0.490 55.739 56.287 -0.096 0.000 0.860 553 K CB 2.098 34.560 32.500 -0.063 0.000 1.099 553 K HN 0.560 nan 8.250 nan 0.000 0.448 554 T N 0.720 115.239 114.554 -0.059 0.000 2.893 554 T HA 0.160 4.510 4.350 0.000 0.000 0.337 554 T C -0.283 174.389 174.700 -0.047 0.000 1.587 554 T CA -0.675 61.401 62.100 -0.039 0.000 1.066 554 T CB 1.117 69.966 68.868 -0.033 0.000 1.414 554 T HN 0.678 nan 8.240 nan 0.000 0.488 555 N N 1.084 119.764 118.700 -0.034 0.000 2.376 555 N HA 0.173 4.913 4.740 0.000 0.000 0.177 555 N C 0.987 176.488 175.510 -0.016 0.000 1.024 555 N CA 0.478 53.518 53.050 -0.017 0.000 0.893 555 N CB 0.156 38.641 38.487 -0.003 0.000 0.980 555 N HN 0.608 nan 8.380 nan 0.000 0.439 556 A N 0.786 123.565 122.820 -0.069 0.000 3.118 556 A HA 0.173 4.493 4.320 0.000 0.000 0.256 556 A C -0.061 177.293 177.584 -0.384 0.000 1.667 556 A CA -0.293 51.646 52.037 -0.164 0.000 1.338 556 A CB -0.628 18.251 19.000 -0.200 0.000 1.127 556 A HN 0.394 nan 8.150 nan 0.000 0.634 557 c N 3.361 121.869 118.600 -0.154 0.000 2.518 557 c HA 0.586 5.156 4.570 0.000 0.000 0.456 557 c C -0.003 174.053 174.090 -0.057 0.000 1.016 557 c CA -0.156 56.092 56.329 -0.136 0.000 1.210 557 c CB -2.501 39.974 42.510 -0.058 0.000 1.542 557 c HN 0.863 nan 8.230 nan 0.000 0.545 558 H N 0.861 119.925 119.070 -0.009 0.000 3.024 558 H HA 0.393 4.949 4.556 0.000 0.000 0.324 558 H C -0.831 174.508 175.328 0.018 0.000 1.347 558 H CA -0.925 55.124 56.048 0.002 0.000 1.182 558 H CB -0.289 29.478 29.762 0.008 0.000 1.889 558 H HN 0.176 nan 8.280 nan 0.000 0.528 559 N N 0.659 119.475 118.700 0.194 0.000 2.292 559 N HA 0.237 4.977 4.740 0.000 0.000 0.258 559 N C 1.320 176.992 175.510 0.270 0.000 1.261 559 N CA 2.292 55.439 53.050 0.162 0.000 0.845 559 N CB 0.691 39.251 38.487 0.123 0.000 1.064 559 N HN 1.148 nan 8.380 nan 0.000 0.471 560 G N 0.739 109.665 108.800 0.210 0.000 2.175 560 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 560 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 560 G C 0.549 175.623 174.900 0.290 0.000 0.982 560 G CA 0.109 45.384 45.100 0.293 0.000 0.641 560 G HN 0.874 nan 8.290 nan 0.000 0.527 561 G N -0.603 108.177 108.800 -0.033 0.000 2.569 561 G HA2 0.544 4.504 3.960 0.000 0.000 0.249 561 G HA3 0.544 4.504 3.960 0.000 0.000 0.249 561 G C 0.132 174.823 174.900 -0.349 0.000 1.216 561 G CA 1.026 45.911 45.100 -0.358 0.000 0.845 561 G HN 0.765 nan 8.290 nan 0.000 0.568 562 T N -0.503 113.759 114.554 -0.486 0.000 2.952 562 T HA 0.755 5.105 4.350 0.000 0.000 0.286 562 T C -0.898 173.616 174.700 -0.310 0.000 1.024 562 T CA -0.525 61.077 62.100 -0.831 0.000 1.029 562 T CB 0.643 68.985 68.868 -0.878 0.000 1.094 562 T HN 0.878 nan 8.240 nan 0.000 0.515 563 F N -0.300 119.407 119.950 -0.404 0.000 2.741 563 F HA 0.631 5.158 4.527 -0.000 0.000 0.311 563 F C 0.000 175.705 175.800 -0.160 0.000 1.149 563 F CA -0.494 57.366 58.000 -0.233 0.000 0.930 563 F CB 1.100 39.978 39.000 -0.202 0.000 1.312 563 F HN 0.445 nan 8.300 nan 0.000 0.450 564 S N -1.803 113.924 115.700 0.045 0.000 2.874 564 S HA 0.349 4.819 4.470 0.000 0.000 0.257 564 S C -0.825 173.852 174.600 0.128 0.000 0.975 564 S CA -0.361 57.832 58.200 -0.012 0.000 1.326 564 S CB -0.319 62.843 63.200 -0.064 0.000 1.215 564 S HN 0.692 nan 8.310 nan 0.000 0.679 565 E N 1.255 121.575 120.200 0.201 0.000 2.199 565 E HA 0.680 5.030 4.350 0.000 0.000 0.265 565 E C -1.481 175.139 176.600 0.033 0.000 0.882 565 E CA -0.807 55.650 56.400 0.096 0.000 0.759 565 E CB 2.456 32.178 29.700 0.036 0.000 1.148 565 E HN 0.201 nan 8.360 nan 0.000 0.412 566 V N 3.829 123.714 119.914 -0.047 0.000 2.888 566 V HA 0.472 4.592 4.120 0.000 0.000 0.309 566 V C -0.523 175.359 176.094 -0.353 0.000 1.114 566 V CA -0.772 61.357 62.300 -0.285 0.000 0.940 566 V CB 2.005 33.562 31.823 -0.443 0.000 1.021 566 V HN 0.607 nan 8.190 nan 0.000 0.426 567 I N 3.655 123.982 120.570 -0.405 0.000 2.378 567 I HA 0.498 4.668 4.170 0.000 0.000 0.291 567 I C -1.249 174.651 176.117 -0.363 0.000 0.992 567 I CA -0.247 60.901 61.300 -0.254 0.000 1.154 567 I CB 1.559 39.487 38.000 -0.120 0.000 1.315 567 I HN 0.449 nan 8.210 nan 0.000 0.448 568 F N 5.865 125.813 119.950 -0.004 0.000 2.385 568 F HA 0.539 5.067 4.527 0.001 0.000 0.360 568 F C 0.634 176.432 175.800 -0.004 0.000 1.122 568 F CA -0.561 57.438 58.000 -0.002 0.000 1.090 568 F CB 0.729 39.734 39.000 0.007 0.000 1.150 568 F HN 0.319 nan 8.300 nan 0.000 0.472 569 R N 0.000 120.576 120.500 0.127 0.000 2.786 569 R HA 0.000 4.340 4.340 0.000 0.000 0.208 569 R CA 0.000 56.147 56.100 0.079 0.000 0.921 569 R CB 0.000 30.319 30.300 0.031 0.000 0.687 569 R HN 0.000 nan 8.270 nan 0.000 0.535