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 1qnu_1_E DATA FIRST_RESID 501 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL 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 0.000 174.690 174.700 -0.017 0.000 0.000 501 T CA 0.000 62.094 62.100 -0.010 0.000 0.000 501 T CB 0.000 68.862 68.868 -0.009 0.000 0.000 502 P HA 0.380 nan 4.420 nan 0.000 0.275 502 P C -0.829 176.449 177.300 -0.037 0.000 1.228 502 P CA -0.327 62.759 63.100 -0.023 0.000 0.786 502 P CB 0.629 32.319 31.700 -0.017 0.000 0.927 503 D N 0.646 121.021 120.400 -0.043 0.000 2.443 503 D HA 0.009 4.672 4.640 0.038 0.000 0.239 503 D C 0.920 177.181 176.300 -0.065 0.000 1.136 503 D CA -0.138 53.825 54.000 -0.062 0.000 0.879 503 D CB 0.688 41.453 40.800 -0.058 0.000 1.195 503 D HN 0.371 nan 8.370 nan 0.000 0.443 504 c N 2.046 120.591 118.600 -0.092 0.000 2.370 504 c HA 0.365 4.957 4.570 0.038 0.000 0.348 504 c C 0.019 174.049 174.090 -0.100 0.000 1.477 504 c CA 0.398 56.671 56.329 -0.093 0.000 2.302 504 c CB 0.030 42.468 42.510 -0.119 0.000 2.220 504 c HN 0.523 nan 8.230 nan 0.000 0.625 505 V N -0.315 119.519 119.914 -0.135 0.000 2.971 505 V HA 0.716 4.859 4.120 0.038 0.000 0.309 505 V C -0.890 175.121 176.094 -0.139 0.000 1.130 505 V CA -0.095 62.129 62.300 -0.127 0.000 0.964 505 V CB 1.197 32.935 31.823 -0.142 0.000 1.029 505 V HN 0.321 nan 8.190 nan 0.000 0.427 506 T N 2.039 116.528 114.554 -0.109 0.000 2.886 506 T HA 0.962 5.335 4.350 0.038 0.000 0.292 506 T C 0.103 174.752 174.700 -0.085 0.000 1.012 506 T CA 0.178 62.217 62.100 -0.102 0.000 0.982 506 T CB 1.372 70.194 68.868 -0.077 0.000 1.018 506 T HN 1.828 nan 8.240 nan 0.000 0.451 507 G N 2.044 110.794 108.800 -0.084 0.000 2.327 507 G HA2 0.333 4.315 3.960 0.038 0.000 0.291 507 G HA3 0.333 4.315 3.960 0.038 0.000 0.291 507 G C -1.918 172.949 174.900 -0.055 0.000 1.290 507 G CA -0.940 44.123 45.100 -0.062 0.000 0.857 507 G HN 0.568 nan 8.290 nan 0.000 0.520 508 K N -0.096 120.282 120.400 -0.038 0.000 2.118 508 K HA 0.527 4.870 4.320 0.038 0.000 0.264 508 K C 0.029 176.608 176.600 -0.036 0.000 1.000 508 K CA -0.572 55.702 56.287 -0.021 0.000 0.929 508 K CB 2.287 34.785 32.500 -0.004 0.000 1.021 508 K HN 0.285 nan 8.250 nan 0.000 0.463 509 V N 2.749 122.653 119.914 -0.017 0.000 2.446 509 V HA -0.038 4.105 4.120 0.038 0.000 0.276 509 V C 1.766 177.841 176.094 -0.032 0.000 1.030 509 V CA 0.378 62.657 62.300 -0.035 0.000 1.033 509 V CB 0.625 32.460 31.823 0.020 0.000 0.993 509 V HN 0.853 nan 8.190 nan 0.000 0.477 510 E N 4.265 124.409 120.200 -0.094 0.000 2.076 510 E HA -0.004 4.369 4.350 0.038 0.000 0.190 510 E C -0.087 176.553 176.600 0.066 0.000 0.979 510 E CA 0.832 57.211 56.400 -0.036 0.000 0.807 510 E CB 0.401 30.053 29.700 -0.081 0.000 0.761 510 E HN 0.824 nan 8.360 nan 0.000 0.454 511 Y N -2.155 118.143 120.300 -0.004 0.000 2.677 511 Y HA 0.462 5.034 4.550 0.037 0.000 0.334 511 Y C -1.010 174.865 175.900 -0.041 0.000 1.196 511 Y CA -1.019 57.073 58.100 -0.012 0.000 1.059 511 Y CB 0.777 39.226 38.460 -0.019 0.000 1.315 511 Y HN -0.130 nan 8.280 nan 0.000 0.455 512 T N -0.463 114.194 114.554 0.172 0.000 2.906 512 T HA 0.730 5.102 4.350 0.038 0.000 0.295 512 T C -1.455 173.177 174.700 -0.113 0.000 1.075 512 T CA -0.980 61.062 62.100 -0.098 0.000 1.005 512 T CB 2.519 71.297 68.868 -0.149 0.000 1.136 512 T HN 0.957 nan 8.240 nan 0.000 0.498 513 K N 0.938 121.086 120.400 -0.419 0.000 2.535 513 K HA 0.407 4.750 4.320 0.038 0.000 0.251 513 K C -2.043 174.383 176.600 -0.290 0.000 0.942 513 K CA -0.874 55.285 56.287 -0.212 0.000 0.798 513 K CB 2.272 34.749 32.500 -0.039 0.000 1.267 513 K HN 0.766 nan 8.250 nan 0.000 0.434 514 Y N 3.921 124.167 120.300 -0.091 0.000 2.327 514 Y HA 0.310 4.879 4.550 0.031 0.000 0.336 514 Y C -0.360 175.564 175.900 0.039 0.000 1.035 514 Y CA -0.095 58.065 58.100 0.099 0.000 1.165 514 Y CB 0.797 39.352 38.460 0.158 0.000 1.181 514 Y HN 0.586 nan 8.280 nan 0.000 0.494 515 N N 3.755 122.312 118.700 -0.237 0.000 2.482 515 N HA 0.040 4.803 4.740 0.038 0.000 0.279 515 N C 0.279 175.751 175.510 -0.063 0.000 1.182 515 N CA -0.310 52.673 53.050 -0.112 0.000 0.969 515 N CB 1.270 39.676 38.487 -0.134 0.000 1.201 515 N HN 0.817 nan 8.380 nan 0.000 0.523 516 D N -0.214 120.189 120.400 0.005 0.000 2.218 516 D HA -0.157 4.506 4.640 0.038 0.000 0.204 516 D C 0.354 176.673 176.300 0.032 0.000 0.976 516 D CA 1.086 55.114 54.000 0.047 0.000 0.853 516 D CB 0.110 40.928 40.800 0.030 0.000 0.939 516 D HN 0.566 nan 8.370 nan 0.000 0.481 517 D N -1.215 119.174 120.400 -0.019 0.000 2.325 517 D HA -0.013 4.649 4.640 0.038 0.000 0.225 517 D C -0.009 176.304 176.300 0.021 0.000 1.096 517 D CA 0.064 54.068 54.000 0.006 0.000 0.844 517 D CB -0.152 40.636 40.800 -0.020 0.000 0.925 517 D HN 0.109 nan 8.370 nan 0.000 0.513 518 D N -0.372 119.972 120.400 -0.092 0.000 3.077 518 D HA -0.153 4.510 4.640 0.038 0.000 0.212 518 D C 0.076 176.218 176.300 -0.264 0.000 1.125 518 D CA 1.395 55.245 54.000 -0.250 0.000 0.970 518 D CB -1.952 38.901 40.800 0.089 0.000 1.110 518 D HN 0.567 nan 8.370 nan 0.000 0.419 519 T N -2.340 112.113 114.554 -0.168 0.000 2.862 519 T HA 0.609 4.982 4.350 0.038 0.000 0.276 519 T C -0.136 174.545 174.700 -0.031 0.000 0.974 519 T CA -0.725 61.381 62.100 0.010 0.000 0.966 519 T CB 1.919 70.848 68.868 0.102 0.000 1.072 519 T HN 0.040 nan 8.240 nan 0.000 0.538 520 F N 0.143 120.062 119.950 -0.052 0.000 2.547 520 F HA 0.547 5.101 4.527 0.046 0.000 0.316 520 F C -0.320 175.559 175.800 0.131 0.000 1.121 520 F CA -0.518 57.472 58.000 -0.017 0.000 0.911 520 F CB 2.218 41.227 39.000 0.014 0.000 1.179 520 F HN 0.727 nan 8.300 nan 0.000 0.443 521 T N 5.058 119.522 114.554 -0.151 0.000 2.859 521 T HA 0.645 5.018 4.350 0.038 0.000 0.281 521 T C -1.349 173.271 174.700 -0.133 0.000 1.005 521 T CA -0.547 61.553 62.100 -0.001 0.000 1.025 521 T CB 1.717 70.604 68.868 0.032 0.000 0.977 521 T HN 0.466 nan 8.240 nan 0.000 0.458 522 V N 2.836 122.752 119.914 0.004 0.000 2.789 522 V HA 0.771 4.914 4.120 0.038 0.000 0.311 522 V C -1.353 174.595 176.094 -0.243 0.000 1.073 522 V CA -0.956 61.279 62.300 -0.108 0.000 0.921 522 V CB 2.168 34.012 31.823 0.034 0.000 1.009 522 V HN 0.774 nan 8.190 nan 0.000 0.426 523 K N 4.845 124.951 120.400 -0.489 0.000 2.367 523 K HA 0.740 5.083 4.320 0.038 0.000 0.263 523 K C -1.805 174.581 176.600 -0.357 0.000 1.000 523 K CA -0.295 55.659 56.287 -0.554 0.000 0.891 523 K CB 1.545 33.322 32.500 -1.205 0.000 1.117 523 K HN 0.484 nan 8.250 nan 0.000 0.443 524 V N 4.491 124.258 119.914 -0.246 0.000 2.588 524 V HA 0.692 4.834 4.120 0.038 0.000 0.304 524 V C 0.828 176.835 176.094 -0.144 0.000 1.042 524 V CA 0.067 62.256 62.300 -0.185 0.000 0.877 524 V CB 0.931 32.634 31.823 -0.201 0.000 0.996 524 V HN 1.047 nan 8.190 nan 0.000 0.425 525 G N 4.676 113.412 108.800 -0.106 0.000 2.591 525 G HA2 -0.289 3.694 3.960 0.038 0.000 0.298 525 G HA3 -0.289 3.694 3.960 0.038 0.000 0.298 525 G C 0.374 175.235 174.900 -0.065 0.000 1.195 525 G CA 0.682 45.737 45.100 -0.076 0.000 0.989 525 G HN 1.061 nan 8.290 nan 0.000 0.551 526 D N 0.774 121.142 120.400 -0.053 0.000 2.424 526 D HA 0.262 4.925 4.640 0.038 0.000 0.220 526 D C 0.372 176.652 176.300 -0.033 0.000 1.150 526 D CA 0.253 54.234 54.000 -0.032 0.000 0.831 526 D CB 0.288 41.078 40.800 -0.016 0.000 0.981 526 D HN 0.370 nan 8.370 nan 0.000 0.500 527 K N 0.687 121.048 120.400 -0.064 0.000 2.316 527 K HA 0.376 4.719 4.320 0.038 0.000 0.251 527 K C -0.714 175.835 176.600 -0.085 0.000 0.934 527 K CA -0.516 55.735 56.287 -0.060 0.000 0.802 527 K CB 2.717 35.169 32.500 -0.081 0.000 1.171 527 K HN 0.076 nan 8.250 nan 0.000 0.426 528 E N 3.640 123.820 120.200 -0.034 0.000 2.129 528 E HA 0.380 4.753 4.350 0.038 0.000 0.268 528 E C -1.048 175.573 176.600 0.036 0.000 0.900 528 E CA -0.419 55.968 56.400 -0.022 0.000 0.755 528 E CB 0.731 30.461 29.700 0.050 0.000 1.117 528 E HN 0.371 nan 8.360 nan 0.000 0.410 529 L N 4.296 125.549 121.223 0.050 0.000 2.333 529 L HA 0.630 4.993 4.340 0.038 0.000 0.263 529 L C -0.552 176.539 176.870 0.369 0.000 1.014 529 L CA -1.230 53.708 54.840 0.164 0.000 0.820 529 L CB 1.273 43.359 42.059 0.045 0.000 1.352 529 L HN 0.501 nan 8.230 nan 0.000 0.421 530 F N -1.103 118.993 119.950 0.243 0.000 2.611 530 F HA 0.882 5.429 4.527 0.035 0.000 0.324 530 F C -0.467 175.251 175.800 -0.137 0.000 1.061 530 F CA -0.683 57.395 58.000 0.130 0.000 0.954 530 F CB 2.051 41.073 39.000 0.037 0.000 1.301 530 F HN 0.349 nan 8.300 nan 0.000 0.482 531 T N 0.972 115.373 114.554 -0.255 0.000 2.909 531 T HA 0.315 4.688 4.350 0.038 0.000 0.299 531 T C -0.306 174.378 174.700 -0.026 0.000 1.073 531 T CA -0.586 61.157 62.100 -0.594 0.000 0.999 531 T CB 1.033 69.276 68.868 -1.042 0.000 1.098 531 T HN 0.890 nan 8.240 nan 0.000 0.477 532 N N 2.404 121.092 118.700 -0.019 0.000 2.230 532 N HA 0.091 4.854 4.740 0.038 0.000 0.202 532 N C -0.091 175.505 175.510 0.142 0.000 1.119 532 N CA -0.354 52.785 53.050 0.149 0.000 0.851 532 N CB 0.194 38.771 38.487 0.150 0.000 0.990 532 N HN 0.251 nan 8.380 nan 0.000 0.497 533 R N 0.668 121.197 120.500 0.048 0.000 2.242 533 R HA 0.084 4.447 4.340 0.038 0.000 0.334 533 R C 0.172 176.605 176.300 0.222 0.000 1.071 533 R CA -0.508 55.637 56.100 0.076 0.000 0.922 533 R CB -0.130 30.167 30.300 -0.006 0.000 1.023 533 R HN 0.237 nan 8.270 nan 0.000 0.458 534 W N 1.997 123.272 121.300 -0.041 0.000 2.363 534 W HA -0.097 4.563 4.660 0.000 0.000 0.296 534 W C 1.392 177.876 176.519 -0.059 0.000 1.212 534 W CA 0.483 57.805 57.345 -0.040 0.000 1.260 534 W CB -0.453 29.001 29.460 -0.011 0.000 1.131 534 W HN 0.523 nan 8.180 nan 0.000 0.530 535 N N 0.124 118.931 118.700 0.179 0.000 2.223 535 N HA -0.125 4.637 4.740 0.038 0.000 0.185 535 N C 1.779 177.311 175.510 0.037 0.000 1.016 535 N CA 1.198 54.298 53.050 0.084 0.000 0.863 535 N CB -0.914 37.615 38.487 0.069 0.000 0.983 535 N HN 0.212 nan 8.380 nan 0.000 0.429 536 L N 1.187 122.440 121.223 0.051 0.000 2.362 536 L HA -0.109 4.254 4.340 0.038 0.000 0.219 536 L C 2.264 179.095 176.870 -0.065 0.000 1.134 536 L CA 0.592 55.475 54.840 0.072 0.000 0.807 536 L CB -0.227 41.909 42.059 0.129 0.000 0.927 536 L HN 0.187 nan 8.230 nan 0.000 0.447 537 Q N -0.348 119.286 119.800 -0.277 0.000 2.050 537 Q HA -0.201 4.162 4.340 0.038 0.000 0.202 537 Q C 2.446 178.158 176.000 -0.481 0.000 0.980 537 Q CA 2.093 57.421 55.803 -0.791 0.000 0.840 537 Q CB -0.162 28.119 28.738 -0.762 0.000 0.898 537 Q HN 0.606 nan 8.270 nan 0.000 0.424 538 S N 0.365 115.930 115.700 -0.225 0.000 2.436 538 S HA -0.014 4.479 4.470 0.038 0.000 0.228 538 S C 1.987 176.547 174.600 -0.068 0.000 1.014 538 S CA 0.411 58.541 58.200 -0.118 0.000 0.950 538 S CB -0.358 62.791 63.200 -0.084 0.000 0.784 538 S HN 0.234 nan 8.310 nan 0.000 0.504 539 L N 0.648 121.834 121.223 -0.062 0.000 2.056 539 L HA 0.005 4.368 4.340 0.038 0.000 0.207 539 L C 2.588 179.485 176.870 0.044 0.000 1.078 539 L CA 1.159 55.938 54.840 -0.101 0.000 0.749 539 L CB -0.677 41.306 42.059 -0.127 0.000 0.901 539 L HN 0.299 nan 8.230 nan 0.000 0.433 540 L N -0.731 120.620 121.223 0.214 0.000 2.109 540 L HA -0.199 4.164 4.340 0.038 0.000 0.207 540 L C 2.511 179.551 176.870 0.282 0.000 1.086 540 L CA 0.628 55.684 54.840 0.361 0.000 0.760 540 L CB -0.318 42.021 42.059 0.467 0.000 0.910 540 L HN 0.221 nan 8.230 nan 0.000 0.437 541 L N -0.845 120.512 121.223 0.223 0.000 2.093 541 L HA -0.149 4.214 4.340 0.038 0.000 0.208 541 L C 2.567 179.509 176.870 0.120 0.000 1.085 541 L CA 1.570 56.534 54.840 0.208 0.000 0.755 541 L CB -0.305 41.862 42.059 0.181 0.000 0.904 541 L HN 0.079 nan 8.230 nan 0.000 0.435 542 S N -0.309 115.430 115.700 0.065 0.000 2.382 542 S HA -0.132 4.361 4.470 0.038 0.000 0.228 542 S C 2.066 176.694 174.600 0.046 0.000 1.027 542 S CA 1.058 59.272 58.200 0.023 0.000 0.991 542 S CB -0.508 62.666 63.200 -0.043 0.000 0.823 542 S HN 0.647 nan 8.310 nan 0.000 0.469 543 A N 1.121 123.998 122.820 0.095 0.000 1.968 543 A HA -0.128 4.215 4.320 0.038 0.000 0.217 543 A C 2.086 179.743 177.584 0.122 0.000 1.169 543 A CA 1.472 53.597 52.037 0.147 0.000 0.638 543 A CB -0.572 18.622 19.000 0.324 0.000 0.812 543 A HN 0.563 nan 8.150 nan 0.000 0.446 544 Q N -0.233 119.643 119.800 0.127 0.000 2.046 544 Q HA -0.116 4.247 4.340 0.038 0.000 0.200 544 Q C 1.888 177.935 176.000 0.078 0.000 0.975 544 Q CA 1.707 57.572 55.803 0.103 0.000 0.836 544 Q CB -0.247 28.565 28.738 0.124 0.000 0.896 544 Q HN 0.661 nan 8.270 nan 0.000 0.428 545 I N 0.787 121.401 120.570 0.074 0.000 2.361 545 I HA -0.201 3.992 4.170 0.038 0.000 0.251 545 I C 1.819 177.961 176.117 0.041 0.000 1.133 545 I CA 1.595 62.926 61.300 0.053 0.000 1.413 545 I CB -0.117 37.911 38.000 0.046 0.000 1.073 545 I HN 0.396 nan 8.210 nan 0.000 0.424 546 T N -2.487 112.092 114.554 0.042 0.000 3.145 546 T HA 0.336 4.709 4.350 0.038 0.000 0.255 546 T C 1.315 176.037 174.700 0.038 0.000 1.039 546 T CA 0.195 62.315 62.100 0.033 0.000 0.928 546 T CB 0.342 69.224 68.868 0.024 0.000 1.029 546 T HN 0.461 nan 8.240 nan 0.000 0.554 547 G N 2.151 110.977 108.800 0.044 0.000 2.249 547 G HA2 -0.282 3.701 3.960 0.038 0.000 0.273 547 G HA3 -0.282 3.701 3.960 0.038 0.000 0.273 547 G C 0.047 174.974 174.900 0.044 0.000 1.036 547 G CA 0.387 45.511 45.100 0.039 0.000 0.824 547 G HN 0.611 nan 8.290 nan 0.000 0.504 548 M N 0.084 119.722 119.600 0.064 0.000 2.226 548 M HA 0.289 4.791 4.480 0.038 0.000 0.324 548 M C 0.780 177.116 176.300 0.061 0.000 1.112 548 M CA 0.507 55.854 55.300 0.078 0.000 1.176 548 M CB 0.592 33.275 32.600 0.138 0.000 1.430 548 M HN 0.098 nan 8.290 nan 0.000 0.462 549 T N 2.419 117.001 114.554 0.047 0.000 2.767 549 T HA 0.502 4.875 4.350 0.038 0.000 0.288 549 T C -0.514 174.181 174.700 -0.008 0.000 0.963 549 T CA -0.725 61.381 62.100 0.010 0.000 1.019 549 T CB 0.568 69.436 68.868 -0.000 0.000 0.923 549 T HN 0.531 nan 8.240 nan 0.000 0.468 550 V N 1.546 121.423 119.914 -0.061 0.000 2.864 550 V HA 0.869 5.012 4.120 0.038 0.000 0.314 550 V C -0.315 175.670 176.094 -0.183 0.000 1.073 550 V CA -0.666 61.541 62.300 -0.156 0.000 0.956 550 V CB 2.180 33.867 31.823 -0.226 0.000 1.023 550 V HN 0.735 nan 8.190 nan 0.000 0.435 551 T N 5.287 119.706 114.554 -0.226 0.000 2.809 551 T HA 0.646 5.019 4.350 0.038 0.000 0.284 551 T C -0.360 174.182 174.700 -0.263 0.000 0.992 551 T CA -0.048 61.932 62.100 -0.200 0.000 0.957 551 T CB 0.848 69.632 68.868 -0.141 0.000 0.942 551 T HN 0.655 nan 8.240 nan 0.000 0.439 552 I N 3.518 123.912 120.570 -0.293 0.000 2.336 552 I HA 0.383 4.576 4.170 0.038 0.000 0.292 552 I C 0.184 176.163 176.117 -0.230 0.000 0.991 552 I CA -0.743 60.337 61.300 -0.367 0.000 1.227 552 I CB 1.313 38.932 38.000 -0.635 0.000 1.366 552 I HN 0.304 nan 8.210 nan 0.000 0.466 553 K N 4.318 124.630 120.400 -0.148 0.000 2.265 553 K HA 0.639 4.982 4.320 0.038 0.000 0.267 553 K C -0.552 176.026 176.600 -0.038 0.000 0.994 553 K CA -0.478 55.760 56.287 -0.081 0.000 0.860 553 K CB 2.004 34.473 32.500 -0.053 0.000 1.099 553 K HN 0.551 nan 8.250 nan 0.000 0.448 554 T N 0.851 115.379 114.554 -0.043 0.000 2.957 554 T HA 0.176 4.549 4.350 0.038 0.000 0.336 554 T C -0.329 174.356 174.700 -0.026 0.000 1.462 554 T CA -0.685 61.402 62.100 -0.021 0.000 1.073 554 T CB 1.120 69.982 68.868 -0.010 0.000 1.319 554 T HN 0.655 nan 8.240 nan 0.000 0.485 555 N N 1.280 119.973 118.700 -0.011 0.000 2.446 555 N HA 0.218 4.981 4.740 0.038 0.000 0.179 555 N C 0.907 176.432 175.510 0.025 0.000 1.054 555 N CA 0.406 53.460 53.050 0.007 0.000 0.905 555 N CB 0.221 38.717 38.487 0.015 0.000 0.973 555 N HN 0.607 nan 8.380 nan 0.000 0.448 556 A N 0.539 123.353 122.820 -0.010 0.000 3.260 556 A HA 0.180 4.523 4.320 0.038 0.000 0.268 556 A C -0.036 177.408 177.584 -0.234 0.000 1.491 556 A CA -0.363 51.647 52.037 -0.045 0.000 1.181 556 A CB -0.581 18.369 19.000 -0.083 0.000 1.137 556 A HN 0.379 nan 8.150 nan 0.000 0.642 557 c N 2.871 121.433 118.600 -0.063 0.000 2.756 557 c HA 0.542 5.135 4.570 0.038 0.000 0.504 557 c C 0.164 174.253 174.090 -0.002 0.000 1.028 557 c CA -0.156 56.128 56.329 -0.076 0.000 1.167 557 c CB -2.618 39.877 42.510 -0.027 0.000 1.444 557 c HN 0.837 nan 8.230 nan 0.000 0.577 558 H N 0.524 119.603 119.070 0.015 0.000 3.014 558 H HA 0.437 5.017 4.556 0.039 0.000 0.337 558 H C -0.713 174.640 175.328 0.042 0.000 1.320 558 H CA -0.951 55.110 56.048 0.022 0.000 1.128 558 H CB -0.129 29.649 29.762 0.028 0.000 1.862 558 H HN 0.121 nan 8.280 nan 0.000 0.536 559 N N 0.499 119.306 118.700 0.178 0.000 2.357 559 N HA 0.223 4.986 4.740 0.038 0.000 0.257 559 N C 1.336 176.976 175.510 0.216 0.000 1.250 559 N CA 2.185 55.319 53.050 0.139 0.000 0.862 559 N CB 0.793 39.352 38.487 0.120 0.000 1.066 559 N HN 1.110 nan 8.380 nan 0.000 0.468 560 G N 0.813 109.713 108.800 0.167 0.000 2.199 560 G HA2 -0.229 3.754 3.960 0.038 0.000 0.254 560 G HA3 -0.229 3.754 3.960 0.038 0.000 0.254 560 G C 0.571 175.652 174.900 0.301 0.000 0.982 560 G CA 0.213 45.458 45.100 0.241 0.000 0.632 560 G HN 0.875 nan 8.290 nan 0.000 0.529 561 G N 0.323 109.103 108.800 -0.032 0.000 2.544 561 G HA2 0.627 4.610 3.960 0.038 0.000 0.242 561 G HA3 0.627 4.610 3.960 0.038 0.000 0.242 561 G C 0.667 175.477 174.900 -0.150 0.000 1.247 561 G CA 0.604 45.565 45.100 -0.232 0.000 0.840 561 G HN 1.226 nan 8.290 nan 0.000 0.578 562 G N -0.868 107.719 108.800 -0.354 0.000 2.462 562 G HA2 0.767 4.750 3.960 0.038 0.000 0.319 562 G HA3 0.767 4.750 3.960 0.038 0.000 0.319 562 G C -0.886 173.811 174.900 -0.338 0.000 1.171 562 G CA -0.609 43.948 45.100 -0.905 0.000 0.920 562 G HN 1.070 nan 8.290 nan 0.000 0.499 563 F N -1.845 117.822 119.950 -0.472 0.000 2.711 563 F HA 0.679 5.231 4.527 0.042 0.000 0.313 563 F C 0.391 176.079 175.800 -0.185 0.000 1.141 563 F CA -0.527 57.320 58.000 -0.255 0.000 0.941 563 F CB 1.695 40.575 39.000 -0.201 0.000 1.349 563 F HN 0.550 nan 8.300 nan 0.000 0.464 564 S N -1.977 113.688 115.700 -0.058 0.000 2.617 564 S HA 0.326 4.819 4.470 0.038 0.000 0.278 564 S C -0.524 174.139 174.600 0.105 0.000 1.082 564 S CA -0.268 57.875 58.200 -0.095 0.000 1.228 564 S CB -0.217 62.930 63.200 -0.087 0.000 1.130 564 S HN 0.667 nan 8.310 nan 0.000 0.621 565 E N 1.670 121.979 120.200 0.180 0.000 2.134 565 E HA 0.638 5.011 4.350 0.038 0.000 0.278 565 E C -1.424 175.212 176.600 0.060 0.000 0.959 565 E CA -0.682 55.779 56.400 0.101 0.000 0.783 565 E CB 2.160 31.882 29.700 0.037 0.000 1.095 565 E HN 0.201 nan 8.360 nan 0.000 0.399 566 V N 4.189 124.084 119.914 -0.033 0.000 2.808 566 V HA 0.424 4.567 4.120 0.038 0.000 0.308 566 V C -0.379 175.491 176.094 -0.375 0.000 1.099 566 V CA -0.789 61.348 62.300 -0.271 0.000 0.920 566 V CB 1.846 33.410 31.823 -0.431 0.000 1.014 566 V HN 0.603 nan 8.190 nan 0.000 0.425 567 I N 3.810 124.149 120.570 -0.386 0.000 2.377 567 I HA 0.501 4.694 4.170 0.038 0.000 0.293 567 I C -1.138 174.764 176.117 -0.357 0.000 0.987 567 I CA -0.238 60.914 61.300 -0.247 0.000 1.185 567 I CB 1.479 39.411 38.000 -0.114 0.000 1.341 567 I HN 0.447 nan 8.210 nan 0.000 0.455 568 F N 5.646 125.599 119.950 0.004 0.000 2.411 568 F HA 0.564 5.113 4.527 0.038 0.000 0.352 568 F C 0.542 176.342 175.800 0.001 0.000 1.123 568 F CA -0.500 57.503 58.000 0.004 0.000 1.044 568 F CB 1.019 40.027 39.000 0.013 0.000 1.135 568 F HN 0.339 nan 8.300 nan 0.000 0.461 569 R N 0.000 120.588 120.500 0.146 0.000 2.786 569 R HA 0.000 4.363 4.340 0.038 0.000 0.208 569 R CA 0.000 56.153 56.100 0.088 0.000 0.921 569 R CB 0.000 30.324 30.300 0.040 0.000 0.687 569 R HN 0.000 nan 8.270 nan 0.000 0.535