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 1c4q_1_E DATA FIRST_RESID 501 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELA TNRANLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 0.000 174.696 174.700 -0.006 0.000 0.000 501 T CA 0.000 62.101 62.100 0.001 0.000 0.000 501 T CB 0.000 68.873 68.868 0.008 0.000 0.000 502 P HA 0.381 nan 4.420 nan 0.000 0.274 502 P C -0.824 176.458 177.300 -0.030 0.000 1.231 502 P CA -0.327 62.763 63.100 -0.017 0.000 0.790 502 P CB 0.614 32.306 31.700 -0.014 0.000 0.951 503 D N 0.657 121.035 120.400 -0.037 0.000 2.414 503 D HA 0.008 4.630 4.640 -0.030 0.000 0.242 503 D C 0.935 177.198 176.300 -0.061 0.000 1.129 503 D CA -0.115 53.852 54.000 -0.055 0.000 0.885 503 D CB 0.668 41.436 40.800 -0.053 0.000 1.198 503 D HN 0.366 nan 8.370 nan 0.000 0.437 504 c N 2.364 120.911 118.600 -0.087 0.000 2.341 504 c HA 0.348 4.900 4.570 -0.030 0.000 0.372 504 c C 0.029 174.058 174.090 -0.102 0.000 1.430 504 c CA 0.353 56.627 56.329 -0.092 0.000 2.316 504 c CB 0.011 42.453 42.510 -0.113 0.000 2.416 504 c HN 0.517 nan 8.230 nan 0.000 0.583 505 V N -0.245 119.588 119.914 -0.135 0.000 3.012 505 V HA 0.713 4.815 4.120 -0.030 0.000 0.307 505 V C -0.877 175.132 176.094 -0.141 0.000 1.166 505 V CA -0.110 62.111 62.300 -0.132 0.000 0.974 505 V CB 1.157 32.888 31.823 -0.153 0.000 1.040 505 V HN 0.298 nan 8.190 nan 0.000 0.428 506 T N 1.956 116.443 114.554 -0.112 0.000 2.886 506 T HA 0.974 5.306 4.350 -0.030 0.000 0.292 506 T C 0.095 174.740 174.700 -0.091 0.000 1.012 506 T CA 0.126 62.163 62.100 -0.106 0.000 0.982 506 T CB 1.489 70.309 68.868 -0.080 0.000 1.018 506 T HN 1.866 nan 8.240 nan 0.000 0.451 507 G N 1.830 110.577 108.800 -0.089 0.000 2.343 507 G HA2 0.324 4.267 3.960 -0.030 0.000 0.289 507 G HA3 0.324 4.267 3.960 -0.030 0.000 0.289 507 G C -1.933 172.929 174.900 -0.064 0.000 1.295 507 G CA -1.016 44.042 45.100 -0.070 0.000 0.869 507 G HN 0.645 nan 8.290 nan 0.000 0.522 508 K N -0.326 120.047 120.400 -0.046 0.000 2.144 508 K HA 0.554 4.857 4.320 -0.030 0.000 0.270 508 K C 0.043 176.615 176.600 -0.047 0.000 1.005 508 K CA -0.624 55.646 56.287 -0.030 0.000 0.932 508 K CB 2.132 34.627 32.500 -0.009 0.000 1.021 508 K HN 0.267 nan 8.250 nan 0.000 0.462 509 V N 3.063 122.960 119.914 -0.029 0.000 2.479 509 V HA -0.050 4.052 4.120 -0.030 0.000 0.281 509 V C 1.584 177.653 176.094 -0.042 0.000 1.031 509 V CA 0.373 62.644 62.300 -0.049 0.000 1.038 509 V CB 0.698 32.525 31.823 0.006 0.000 0.981 509 V HN 0.898 nan 8.190 nan 0.000 0.478 510 E N 4.569 124.704 120.200 -0.107 0.000 2.051 510 E HA -0.027 4.305 4.350 -0.030 0.000 0.189 510 E C -0.057 176.578 176.600 0.059 0.000 0.979 510 E CA 0.930 57.300 56.400 -0.049 0.000 0.803 510 E CB 0.357 29.998 29.700 -0.098 0.000 0.761 510 E HN 0.814 nan 8.360 nan 0.000 0.451 511 Y N -1.819 118.473 120.300 -0.013 0.000 2.656 511 Y HA 0.505 5.035 4.550 -0.032 0.000 0.334 511 Y C -0.873 174.998 175.900 -0.049 0.000 1.179 511 Y CA -0.980 57.110 58.100 -0.018 0.000 1.050 511 Y CB 0.947 39.392 38.460 -0.025 0.000 1.308 511 Y HN -0.122 nan 8.280 nan 0.000 0.456 512 T N -0.620 114.053 114.554 0.198 0.000 2.916 512 T HA 0.735 5.068 4.350 -0.030 0.000 0.292 512 T C -1.378 173.271 174.700 -0.085 0.000 1.055 512 T CA -0.989 61.067 62.100 -0.074 0.000 1.009 512 T CB 2.482 71.274 68.868 -0.127 0.000 1.118 512 T HN 0.952 nan 8.240 nan 0.000 0.497 513 K N 0.830 120.996 120.400 -0.389 0.000 2.535 513 K HA 0.425 4.727 4.320 -0.030 0.000 0.251 513 K C -2.082 174.359 176.600 -0.265 0.000 0.942 513 K CA -0.881 55.293 56.287 -0.188 0.000 0.798 513 K CB 2.234 34.709 32.500 -0.042 0.000 1.267 513 K HN 0.749 nan 8.250 nan 0.000 0.434 514 Y N 3.668 123.924 120.300 -0.073 0.000 2.313 514 Y HA 0.342 4.870 4.550 -0.036 0.000 0.332 514 Y C -0.405 175.534 175.900 0.064 0.000 1.071 514 Y CA -0.098 58.077 58.100 0.125 0.000 1.169 514 Y CB 0.889 39.475 38.460 0.210 0.000 1.192 514 Y HN 0.592 nan 8.280 nan 0.000 0.487 515 N N 3.709 122.325 118.700 -0.140 0.000 2.472 515 N HA 0.047 4.769 4.740 -0.030 0.000 0.289 515 N C 0.234 175.761 175.510 0.029 0.000 1.156 515 N CA -0.346 52.685 53.050 -0.032 0.000 0.940 515 N CB 1.339 39.780 38.487 -0.077 0.000 1.200 515 N HN 0.810 nan 8.380 nan 0.000 0.511 516 D N -0.087 120.352 120.400 0.065 0.000 2.221 516 D HA -0.166 4.456 4.640 -0.030 0.000 0.204 516 D C 0.359 176.696 176.300 0.062 0.000 0.982 516 D CA 1.148 55.201 54.000 0.089 0.000 0.857 516 D CB 0.096 40.932 40.800 0.061 0.000 0.934 516 D HN 0.573 nan 8.370 nan 0.000 0.475 517 D N -1.248 119.157 120.400 0.009 0.000 2.336 517 D HA -0.005 4.617 4.640 -0.030 0.000 0.228 517 D C -0.006 176.269 176.300 -0.042 0.000 1.120 517 D CA 0.039 54.036 54.000 -0.005 0.000 0.839 517 D CB -0.144 40.649 40.800 -0.012 0.000 0.932 517 D HN 0.101 nan 8.370 nan 0.000 0.509 518 D N -0.484 119.857 120.400 -0.098 0.000 3.028 518 D HA -0.163 4.459 4.640 -0.030 0.000 0.207 518 D C 0.166 176.274 176.300 -0.320 0.000 1.100 518 D CA 1.463 55.326 54.000 -0.229 0.000 0.995 518 D CB -1.978 38.821 40.800 -0.002 0.000 1.108 518 D HN 0.574 nan 8.370 nan 0.000 0.421 519 T N -2.070 112.341 114.554 -0.237 0.000 2.788 519 T HA 0.556 4.888 4.350 -0.030 0.000 0.280 519 T C -0.111 174.506 174.700 -0.139 0.000 0.984 519 T CA -0.661 61.349 62.100 -0.150 0.000 0.972 519 T CB 1.765 70.580 68.868 -0.089 0.000 1.039 519 T HN 0.065 nan 8.240 nan 0.000 0.530 520 F N 0.267 120.094 119.950 -0.204 0.000 2.557 520 F HA 0.489 5.011 4.527 -0.008 0.000 0.316 520 F C -0.390 175.418 175.800 0.014 0.000 1.141 520 F CA -0.519 57.414 58.000 -0.112 0.000 0.922 520 F CB 2.042 41.002 39.000 -0.067 0.000 1.194 520 F HN 0.727 nan 8.300 nan 0.000 0.443 521 T N 5.337 119.736 114.554 -0.258 0.000 2.867 521 T HA 0.602 4.934 4.350 -0.030 0.000 0.282 521 T C -1.222 173.361 174.700 -0.195 0.000 1.000 521 T CA -0.485 61.551 62.100 -0.107 0.000 1.042 521 T CB 1.639 70.472 68.868 -0.058 0.000 0.973 521 T HN 0.442 nan 8.240 nan 0.000 0.465 522 V N 3.161 123.041 119.914 -0.055 0.000 2.656 522 V HA 0.694 4.796 4.120 -0.030 0.000 0.307 522 V C -0.972 174.960 176.094 -0.269 0.000 1.051 522 V CA -0.955 61.261 62.300 -0.140 0.000 0.893 522 V CB 2.027 33.836 31.823 -0.023 0.000 0.999 522 V HN 0.791 nan 8.190 nan 0.000 0.426 523 K N 5.005 125.111 120.400 -0.490 0.000 2.293 523 K HA 0.736 5.038 4.320 -0.030 0.000 0.267 523 K C -1.680 174.699 176.600 -0.369 0.000 1.010 523 K CA -0.279 55.676 56.287 -0.553 0.000 0.875 523 K CB 1.498 33.310 32.500 -1.146 0.000 1.106 523 K HN 0.489 nan 8.250 nan 0.000 0.450 524 V N 4.430 124.185 119.914 -0.264 0.000 2.638 524 V HA 0.692 4.794 4.120 -0.030 0.000 0.306 524 V C 0.729 176.726 176.094 -0.160 0.000 1.052 524 V CA 0.010 62.190 62.300 -0.200 0.000 0.885 524 V CB 0.967 32.663 31.823 -0.213 0.000 0.999 524 V HN 1.066 nan 8.190 nan 0.000 0.424 525 G N 4.705 113.433 108.800 -0.120 0.000 2.583 525 G HA2 -0.271 3.671 3.960 -0.030 0.000 0.292 525 G HA3 -0.271 3.671 3.960 -0.030 0.000 0.292 525 G C 0.293 175.144 174.900 -0.082 0.000 1.203 525 G CA 0.640 45.686 45.100 -0.090 0.000 0.987 525 G HN 1.100 nan 8.290 nan 0.000 0.554 526 D N 1.000 121.359 120.400 -0.068 0.000 2.388 526 D HA 0.257 4.879 4.640 -0.030 0.000 0.221 526 D C 0.550 176.820 176.300 -0.051 0.000 1.133 526 D CA 0.389 54.360 54.000 -0.048 0.000 0.831 526 D CB 0.146 40.929 40.800 -0.029 0.000 0.962 526 D HN 0.597 nan 8.370 nan 0.000 0.502 527 K N 0.358 120.708 120.400 -0.083 0.000 2.422 527 K HA 0.370 4.672 4.320 -0.030 0.000 0.251 527 K C -0.614 175.918 176.600 -0.114 0.000 0.933 527 K CA -0.649 55.591 56.287 -0.079 0.000 0.798 527 K CB 2.614 35.061 32.500 -0.087 0.000 1.238 527 K HN -0.023 nan 8.250 nan 0.000 0.428 528 E N 2.781 122.939 120.200 -0.070 0.000 2.156 528 E HA 0.373 4.705 4.350 -0.030 0.000 0.279 528 E C -0.883 175.695 176.600 -0.036 0.000 0.965 528 E CA -0.414 55.943 56.400 -0.072 0.000 0.789 528 E CB 1.057 30.760 29.700 0.005 0.000 1.098 528 E HN 0.280 nan 8.360 nan 0.000 0.397 529 L N 1.777 122.981 121.223 -0.031 0.000 2.354 529 L HA 0.790 5.113 4.340 -0.030 0.000 0.264 529 L C -0.608 176.429 176.870 0.278 0.000 1.008 529 L CA -0.953 53.934 54.840 0.079 0.000 0.819 529 L CB 2.038 44.066 42.059 -0.051 0.000 1.339 529 L HN 0.504 nan 8.230 nan 0.000 0.420 530 A N 0.552 123.559 122.820 0.311 0.000 2.401 530 A HA 0.798 5.100 4.320 -0.030 0.000 0.310 530 A C -0.806 176.716 177.584 -0.104 0.000 1.075 530 A CA -0.498 51.642 52.037 0.173 0.000 0.746 530 A CB 2.079 21.110 19.000 0.051 0.000 1.277 530 A HN 0.557 nan 8.150 nan 0.000 0.425 531 T N 0.164 114.546 114.554 -0.287 0.000 2.893 531 T HA 0.443 4.776 4.350 -0.030 0.000 0.291 531 T C 0.302 174.855 174.700 -0.245 0.000 1.028 531 T CA -0.373 61.389 62.100 -0.564 0.000 0.995 531 T CB 0.762 68.993 68.868 -1.062 0.000 1.051 531 T HN 0.797 nan 8.240 nan 0.000 0.470 532 N N 2.739 121.309 118.700 -0.217 0.000 2.230 532 N HA 0.062 4.784 4.740 -0.030 0.000 0.202 532 N C -0.212 175.227 175.510 -0.118 0.000 1.119 532 N CA -0.340 52.631 53.050 -0.132 0.000 0.851 532 N CB 0.195 38.623 38.487 -0.098 0.000 0.990 532 N HN 0.263 nan 8.380 nan 0.000 0.497 533 R N 0.951 121.362 120.500 -0.149 0.000 2.205 533 R HA 0.369 4.691 4.340 -0.030 0.000 0.342 533 R C 0.782 177.027 176.300 -0.092 0.000 1.058 533 R CA -0.120 55.917 56.100 -0.104 0.000 0.904 533 R CB 0.490 30.728 30.300 -0.102 0.000 1.089 533 R HN 0.204 nan 8.270 nan 0.000 0.471 534 A N 3.402 126.179 122.820 -0.071 0.000 1.978 534 A HA -0.222 4.080 4.320 -0.030 0.000 0.220 534 A C 1.544 179.080 177.584 -0.080 0.000 1.170 534 A CA 1.288 53.284 52.037 -0.068 0.000 0.636 534 A CB -0.172 18.810 19.000 -0.029 0.000 0.810 534 A HN 0.556 nan 8.150 nan 0.000 0.448 535 N N -0.017 118.649 118.700 -0.057 0.000 2.289 535 N HA -0.077 4.645 4.740 -0.030 0.000 0.184 535 N C 1.380 176.859 175.510 -0.052 0.000 1.016 535 N CA 0.987 54.008 53.050 -0.048 0.000 0.872 535 N CB -0.429 38.043 38.487 -0.025 0.000 0.973 535 N HN 0.539 nan 8.380 nan 0.000 0.433 536 L N 0.776 121.971 121.223 -0.047 0.000 2.478 536 L HA -0.045 4.278 4.340 -0.030 0.000 0.223 536 L C 2.108 178.914 176.870 -0.107 0.000 1.140 536 L CA 0.388 55.233 54.840 0.008 0.000 0.842 536 L CB -0.124 41.982 42.059 0.079 0.000 0.953 536 L HN 0.164 nan 8.230 nan 0.000 0.452 537 Q N -0.242 119.369 119.800 -0.315 0.000 1.993 537 Q HA -0.204 4.119 4.340 -0.030 0.000 0.202 537 Q C 2.465 178.207 176.000 -0.429 0.000 0.984 537 Q CA 2.125 57.467 55.803 -0.769 0.000 0.837 537 Q CB -0.220 28.068 28.738 -0.750 0.000 0.902 537 Q HN 0.573 nan 8.270 nan 0.000 0.423 538 S N 0.733 116.305 115.700 -0.213 0.000 2.383 538 S HA -0.084 4.368 4.470 -0.030 0.000 0.227 538 S C 2.025 176.587 174.600 -0.064 0.000 1.026 538 S CA 0.726 58.865 58.200 -0.103 0.000 0.981 538 S CB -0.522 62.632 63.200 -0.077 0.000 0.818 538 S HN 0.261 nan 8.310 nan 0.000 0.472 539 L N 0.546 121.728 121.223 -0.069 0.000 2.046 539 L HA -0.027 4.295 4.340 -0.030 0.000 0.208 539 L C 2.697 179.611 176.870 0.075 0.000 1.077 539 L CA 1.242 56.023 54.840 -0.098 0.000 0.747 539 L CB -0.716 41.249 42.059 -0.157 0.000 0.896 539 L HN 0.301 nan 8.230 nan 0.000 0.432 540 L N -0.725 120.626 121.223 0.214 0.000 2.056 540 L HA -0.206 4.116 4.340 -0.030 0.000 0.207 540 L C 2.531 179.572 176.870 0.284 0.000 1.078 540 L CA 0.654 55.712 54.840 0.363 0.000 0.749 540 L CB -0.308 42.023 42.059 0.453 0.000 0.901 540 L HN 0.211 nan 8.230 nan 0.000 0.433 541 L N -0.861 120.499 121.223 0.228 0.000 2.083 541 L HA -0.182 4.140 4.340 -0.030 0.000 0.209 541 L C 2.583 179.532 176.870 0.131 0.000 1.083 541 L CA 1.652 56.620 54.840 0.213 0.000 0.752 541 L CB -0.377 41.791 42.059 0.182 0.000 0.899 541 L HN 0.093 nan 8.230 nan 0.000 0.433 542 S N -0.394 115.355 115.700 0.081 0.000 2.368 542 S HA -0.161 4.291 4.470 -0.030 0.000 0.225 542 S C 2.089 176.730 174.600 0.068 0.000 1.030 542 S CA 1.126 59.350 58.200 0.040 0.000 0.999 542 S CB -0.568 62.617 63.200 -0.025 0.000 0.844 542 S HN 0.655 nan 8.310 nan 0.000 0.459 543 A N 1.114 124.008 122.820 0.124 0.000 1.933 543 A HA -0.186 4.117 4.320 -0.030 0.000 0.218 543 A C 2.095 179.758 177.584 0.131 0.000 1.175 543 A CA 1.718 53.859 52.037 0.174 0.000 0.628 543 A CB -0.655 18.558 19.000 0.355 0.000 0.814 543 A HN 0.581 nan 8.150 nan 0.000 0.444 544 Q N -0.357 119.524 119.800 0.134 0.000 2.046 544 Q HA -0.122 4.200 4.340 -0.030 0.000 0.200 544 Q C 1.953 178.002 176.000 0.083 0.000 0.975 544 Q CA 1.665 57.532 55.803 0.106 0.000 0.836 544 Q CB -0.235 28.579 28.738 0.127 0.000 0.896 544 Q HN 0.691 nan 8.270 nan 0.000 0.428 545 I N 0.709 121.328 120.570 0.081 0.000 2.226 545 I HA -0.232 3.921 4.170 -0.030 0.000 0.245 545 I C 2.327 178.473 176.117 0.048 0.000 1.100 545 I CA 1.692 63.028 61.300 0.060 0.000 1.374 545 I CB -0.292 37.740 38.000 0.054 0.000 1.057 545 I HN 0.405 nan 8.210 nan 0.000 0.413 546 T N -2.106 112.477 114.554 0.049 0.000 3.100 546 T HA 0.224 4.556 4.350 -0.030 0.000 0.253 546 T C 1.467 176.192 174.700 0.041 0.000 1.118 546 T CA 0.407 62.530 62.100 0.039 0.000 1.058 546 T CB 0.241 69.129 68.868 0.033 0.000 0.953 546 T HN 0.538 nan 8.240 nan 0.000 0.515 547 G N 1.810 110.639 108.800 0.048 0.000 2.176 547 G HA2 -0.250 3.692 3.960 -0.030 0.000 0.252 547 G HA3 -0.250 3.692 3.960 -0.030 0.000 0.252 547 G C 0.005 174.932 174.900 0.044 0.000 1.024 547 G CA 0.229 45.353 45.100 0.041 0.000 0.755 547 G HN 0.598 nan 8.290 nan 0.000 0.507 548 M N 0.448 120.087 119.600 0.065 0.000 2.226 548 M HA 0.318 4.780 4.480 -0.030 0.000 0.324 548 M C 0.805 177.137 176.300 0.054 0.000 1.112 548 M CA 0.465 55.810 55.300 0.075 0.000 1.176 548 M CB 0.439 33.120 32.600 0.134 0.000 1.430 548 M HN 0.102 nan 8.290 nan 0.000 0.462 549 T N 2.322 116.899 114.554 0.037 0.000 2.771 549 T HA 0.476 4.808 4.350 -0.030 0.000 0.291 549 T C -0.353 174.332 174.700 -0.025 0.000 0.954 549 T CA -0.759 61.340 62.100 -0.001 0.000 1.045 549 T CB 0.526 69.389 68.868 -0.008 0.000 0.917 549 T HN 0.541 nan 8.240 nan 0.000 0.484 550 V N 1.361 121.226 119.914 -0.081 0.000 2.769 550 V HA 0.861 4.963 4.120 -0.030 0.000 0.312 550 V C -0.294 175.682 176.094 -0.196 0.000 1.061 550 V CA -0.685 61.504 62.300 -0.185 0.000 0.931 550 V CB 2.140 33.802 31.823 -0.268 0.000 1.010 550 V HN 0.755 nan 8.190 nan 0.000 0.433 551 T N 5.312 119.727 114.554 -0.232 0.000 2.792 551 T HA 0.655 4.987 4.350 -0.030 0.000 0.280 551 T C -0.350 174.200 174.700 -0.250 0.000 0.990 551 T CA -0.086 61.896 62.100 -0.196 0.000 0.960 551 T CB 0.989 69.776 68.868 -0.135 0.000 0.939 551 T HN 0.661 nan 8.240 nan 0.000 0.439 552 I N 3.540 123.947 120.570 -0.272 0.000 2.339 552 I HA 0.369 4.521 4.170 -0.030 0.000 0.290 552 I C 0.199 176.197 176.117 -0.199 0.000 0.994 552 I CA -0.752 60.349 61.300 -0.332 0.000 1.191 552 I CB 1.296 38.938 38.000 -0.597 0.000 1.343 552 I HN 0.310 nan 8.210 nan 0.000 0.458 553 K N 4.333 124.667 120.400 -0.110 0.000 2.213 553 K HA 0.640 4.942 4.320 -0.030 0.000 0.270 553 K C -0.465 176.133 176.600 -0.003 0.000 1.002 553 K CA -0.434 55.822 56.287 -0.052 0.000 0.868 553 K CB 1.993 34.477 32.500 -0.026 0.000 1.093 553 K HN 0.546 nan 8.250 nan 0.000 0.454 554 T N 0.999 115.544 114.554 -0.015 0.000 2.977 554 T HA 0.166 4.498 4.350 -0.030 0.000 0.345 554 T C -0.417 174.275 174.700 -0.014 0.000 1.562 554 T CA -0.700 61.405 62.100 0.009 0.000 1.090 554 T CB 1.018 69.906 68.868 0.034 0.000 1.383 554 T HN 0.656 nan 8.240 nan 0.000 0.484 555 N N 1.447 120.146 118.700 -0.000 0.000 2.463 555 N HA 0.260 4.982 4.740 -0.030 0.000 0.181 555 N C 0.764 176.277 175.510 0.005 0.000 1.078 555 N CA 0.374 53.427 53.050 0.005 0.000 0.902 555 N CB 0.287 38.784 38.487 0.017 0.000 0.970 555 N HN 0.612 nan 8.380 nan 0.000 0.451 556 A N 0.501 123.297 122.820 -0.039 0.000 3.245 556 A HA 0.221 4.523 4.320 -0.030 0.000 0.282 556 A C -0.227 177.124 177.584 -0.388 0.000 1.417 556 A CA -0.395 51.554 52.037 -0.148 0.000 1.149 556 A CB -0.450 18.468 19.000 -0.137 0.000 1.155 556 A HN 0.366 nan 8.150 nan 0.000 0.602 557 c N 3.249 121.743 118.600 -0.176 0.000 2.400 557 c HA 0.617 5.169 4.570 -0.030 0.000 0.457 557 c C -0.002 174.055 174.090 -0.055 0.000 1.020 557 c CA -0.243 56.003 56.329 -0.139 0.000 1.258 557 c CB -2.459 40.017 42.510 -0.057 0.000 1.532 557 c HN 0.855 nan 8.230 nan 0.000 0.537 558 H N 0.594 119.662 119.070 -0.004 0.000 3.014 558 H HA 0.445 4.984 4.556 -0.029 0.000 0.337 558 H C -0.669 174.659 175.328 -0.001 0.000 1.320 558 H CA -0.958 55.088 56.048 -0.004 0.000 1.128 558 H CB -0.096 29.668 29.762 0.002 0.000 1.862 558 H HN 0.115 nan 8.280 nan 0.000 0.536 559 N N 0.562 119.357 118.700 0.159 0.000 2.411 559 N HA 0.237 4.959 4.740 -0.030 0.000 0.261 559 N C 1.271 176.881 175.510 0.166 0.000 1.248 559 N CA 2.120 55.232 53.050 0.103 0.000 0.885 559 N CB 0.772 39.306 38.487 0.079 0.000 1.062 559 N HN 1.096 nan 8.380 nan 0.000 0.471 560 G N 1.117 109.973 108.800 0.093 0.000 2.176 560 G HA2 -0.219 3.723 3.960 -0.030 0.000 0.253 560 G HA3 -0.219 3.723 3.960 -0.030 0.000 0.253 560 G C 0.569 175.524 174.900 0.091 0.000 0.979 560 G CA 0.122 45.284 45.100 0.103 0.000 0.641 560 G HN 0.861 nan 8.290 nan 0.000 0.530 561 G N 0.343 109.122 108.800 -0.035 0.000 2.544 561 G HA2 0.611 4.553 3.960 -0.030 0.000 0.242 561 G HA3 0.611 4.553 3.960 -0.030 0.000 0.242 561 G C 0.734 175.620 174.900 -0.024 0.000 1.247 561 G CA 0.617 45.575 45.100 -0.236 0.000 0.840 561 G HN 1.230 nan 8.290 nan 0.000 0.578 562 G N -0.547 108.253 108.800 -0.000 0.000 2.476 562 G HA2 0.703 4.645 3.960 -0.030 0.000 0.286 562 G HA3 0.703 4.645 3.960 -0.030 0.000 0.286 562 G C -0.774 174.202 174.900 0.127 0.000 1.177 562 G CA -0.496 44.629 45.100 0.042 0.000 0.870 562 G HN 1.053 nan 8.290 nan 0.000 0.528 563 F N -1.307 118.617 119.950 -0.044 0.000 2.686 563 F HA 0.673 5.180 4.527 -0.034 0.000 0.311 563 F C 0.402 176.189 175.800 -0.020 0.000 1.128 563 F CA -0.620 57.355 58.000 -0.042 0.000 0.946 563 F CB 1.689 40.654 39.000 -0.057 0.000 1.336 563 F HN 0.514 nan 8.300 nan 0.000 0.457 564 S N -1.774 113.929 115.700 0.004 0.000 2.648 564 S HA 0.331 4.783 4.470 -0.030 0.000 0.270 564 S C -0.421 174.253 174.600 0.123 0.000 1.080 564 S CA -0.259 57.902 58.200 -0.065 0.000 1.159 564 S CB -0.221 62.946 63.200 -0.056 0.000 1.091 564 S HN 0.674 nan 8.310 nan 0.000 0.605 565 E N 1.496 121.821 120.200 0.209 0.000 2.197 565 E HA 0.643 4.975 4.350 -0.030 0.000 0.281 565 E C -1.444 175.225 176.600 0.115 0.000 0.995 565 E CA -0.654 55.826 56.400 0.133 0.000 0.808 565 E CB 2.110 31.851 29.700 0.068 0.000 1.093 565 E HN 0.181 nan 8.360 nan 0.000 0.394 566 V N 4.231 124.155 119.914 0.016 0.000 2.777 566 V HA 0.373 4.475 4.120 -0.030 0.000 0.306 566 V C -0.537 175.374 176.094 -0.305 0.000 1.112 566 V CA -0.726 61.449 62.300 -0.208 0.000 0.917 566 V CB 1.808 33.411 31.823 -0.366 0.000 1.018 566 V HN 0.590 nan 8.190 nan 0.000 0.426 567 I N 4.103 124.470 120.570 -0.339 0.000 2.354 567 I HA 0.506 4.658 4.170 -0.030 0.000 0.292 567 I C -1.081 174.827 176.117 -0.348 0.000 0.989 567 I CA -0.202 60.971 61.300 -0.212 0.000 1.188 567 I CB 1.372 39.312 38.000 -0.100 0.000 1.342 567 I HN 0.438 nan 8.210 nan 0.000 0.457 568 F N 5.878 125.832 119.950 0.007 0.000 2.388 568 F HA 0.579 5.100 4.527 -0.010 0.000 0.358 568 F C 0.521 176.323 175.800 0.003 0.000 1.122 568 F CA -0.497 57.507 58.000 0.006 0.000 1.056 568 F CB 0.956 39.965 39.000 0.014 0.000 1.155 568 F HN 0.328 nan 8.300 nan 0.000 0.461 569 R N 0.000 120.583 120.500 0.138 0.000 2.786 569 R HA 0.000 4.322 4.340 -0.030 0.000 0.208 569 R CA 0.000 56.151 56.100 0.084 0.000 0.921 569 R CB 0.000 30.322 30.300 0.037 0.000 0.687 569 R HN 0.000 nan 8.270 nan 0.000 0.535