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 1czw_1_J DATA FIRST_RESID 501 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF 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 0.000 174.686 174.700 -0.023 0.000 0.000 501 T CA 0.000 62.091 62.100 -0.015 0.000 0.000 501 T CB 0.000 68.859 68.868 -0.015 0.000 0.000 502 P HA 0.294 nan 4.420 nan 0.000 0.269 502 P C -0.704 176.569 177.300 -0.044 0.000 1.209 502 P CA -0.193 62.889 63.100 -0.029 0.000 0.776 502 P CB 0.563 32.250 31.700 -0.022 0.000 0.876 503 D N 0.726 121.096 120.400 -0.049 0.000 2.443 503 D HA 0.008 4.648 4.640 0.000 0.000 0.239 503 D C 0.944 177.201 176.300 -0.072 0.000 1.136 503 D CA -0.142 53.817 54.000 -0.069 0.000 0.879 503 D CB 0.622 41.383 40.800 -0.064 0.000 1.195 503 D HN 0.379 nan 8.370 nan 0.000 0.443 504 c N 2.357 120.897 118.600 -0.100 0.000 2.378 504 c HA 0.455 5.025 4.570 0.000 0.000 0.389 504 c C 0.210 174.235 174.090 -0.108 0.000 1.394 504 c CA 0.107 56.376 56.329 -0.101 0.000 2.275 504 c CB 0.494 42.927 42.510 -0.127 0.000 2.567 504 c HN 0.421 nan 8.230 nan 0.000 0.556 505 V N 0.989 120.819 119.914 -0.139 0.000 3.077 505 V HA 0.574 4.694 4.120 0.000 0.000 0.299 505 V C -1.347 174.662 176.094 -0.142 0.000 1.276 505 V CA 0.048 62.270 62.300 -0.130 0.000 0.993 505 V CB 2.230 33.967 31.823 -0.143 0.000 1.076 505 V HN 0.439 nan 8.190 nan 0.000 0.434 506 T N 4.004 118.491 114.554 -0.112 0.000 2.881 506 T HA 0.939 5.289 4.350 0.000 0.000 0.290 506 T C -0.154 174.493 174.700 -0.088 0.000 1.000 506 T CA 0.142 62.179 62.100 -0.105 0.000 0.978 506 T CB 1.358 70.177 68.868 -0.082 0.000 0.997 506 T HN 1.600 nan 8.240 nan 0.000 0.443 507 G N 2.058 110.806 108.800 -0.086 0.000 2.315 507 G HA2 0.404 4.364 3.960 0.000 0.000 0.294 507 G HA3 0.404 4.364 3.960 0.000 0.000 0.294 507 G C -1.926 172.940 174.900 -0.058 0.000 1.300 507 G CA -0.937 44.124 45.100 -0.065 0.000 0.843 507 G HN 0.491 nan 8.290 nan 0.000 0.527 508 K N -0.063 120.313 120.400 -0.040 0.000 2.154 508 K HA 0.523 4.843 4.320 0.000 0.000 0.264 508 K C 0.268 176.845 176.600 -0.039 0.000 1.008 508 K CA -0.537 55.736 56.287 -0.023 0.000 0.937 508 K CB 1.860 34.356 32.500 -0.007 0.000 1.002 508 K HN 0.341 nan 8.250 nan 0.000 0.469 509 V N 3.964 123.867 119.914 -0.020 0.000 2.470 509 V HA -0.026 4.094 4.120 0.000 0.000 0.276 509 V C 1.513 177.583 176.094 -0.040 0.000 1.040 509 V CA 0.127 62.403 62.300 -0.040 0.000 1.008 509 V CB 0.619 32.453 31.823 0.018 0.000 0.990 509 V HN 0.611 nan 8.190 nan 0.000 0.477 510 E N 4.116 124.252 120.200 -0.107 0.000 2.076 510 E HA 0.020 4.370 4.350 0.000 0.000 0.190 510 E C 0.025 176.646 176.600 0.036 0.000 0.979 510 E CA 1.192 57.558 56.400 -0.057 0.000 0.807 510 E CB 0.156 29.797 29.700 -0.098 0.000 0.761 510 E HN 0.864 nan 8.360 nan 0.000 0.454 511 Y N -2.412 117.887 120.300 -0.002 0.000 2.677 511 Y HA 0.526 5.076 4.550 0.000 0.000 0.334 511 Y C -0.640 175.236 175.900 -0.040 0.000 1.196 511 Y CA -1.233 56.861 58.100 -0.009 0.000 1.059 511 Y CB 0.802 39.252 38.460 -0.015 0.000 1.315 511 Y HN -0.165 nan 8.280 nan 0.000 0.455 512 T N -0.511 114.156 114.554 0.189 0.000 2.916 512 T HA 0.710 5.060 4.350 0.000 0.000 0.292 512 T C -1.429 173.224 174.700 -0.079 0.000 1.064 512 T CA -1.036 61.013 62.100 -0.086 0.000 1.011 512 T CB 2.463 71.226 68.868 -0.175 0.000 1.152 512 T HN 0.906 nan 8.240 nan 0.000 0.510 513 K N 0.764 120.942 120.400 -0.370 0.000 2.535 513 K HA 0.367 4.688 4.320 0.000 0.000 0.251 513 K C -2.104 174.375 176.600 -0.202 0.000 0.942 513 K CA -0.829 55.368 56.287 -0.150 0.000 0.798 513 K CB 2.236 34.728 32.500 -0.013 0.000 1.267 513 K HN 0.775 nan 8.250 nan 0.000 0.434 514 Y N 4.207 124.491 120.300 -0.028 0.000 2.350 514 Y HA 0.308 4.858 4.550 0.000 0.000 0.340 514 Y C -0.405 175.543 175.900 0.080 0.000 1.006 514 Y CA -0.170 58.026 58.100 0.161 0.000 1.166 514 Y CB 0.739 39.334 38.460 0.225 0.000 1.168 514 Y HN 0.550 nan 8.280 nan 0.000 0.502 515 N N 4.105 122.701 118.700 -0.174 0.000 2.489 515 N HA 0.026 4.766 4.740 0.000 0.000 0.284 515 N C 0.445 175.919 175.510 -0.059 0.000 1.158 515 N CA -0.252 52.745 53.050 -0.088 0.000 0.965 515 N CB 1.332 39.738 38.487 -0.134 0.000 1.195 515 N HN 0.832 nan 8.380 nan 0.000 0.506 516 D N 0.212 120.620 120.400 0.013 0.000 2.190 516 D HA -0.197 4.443 4.640 0.000 0.000 0.200 516 D C 0.404 176.712 176.300 0.014 0.000 0.992 516 D CA 1.341 55.368 54.000 0.046 0.000 0.854 516 D CB 0.064 40.877 40.800 0.022 0.000 0.936 516 D HN 0.603 nan 8.370 nan 0.000 0.462 517 D N -1.028 119.341 120.400 -0.051 0.000 2.325 517 D HA -0.023 4.617 4.640 0.000 0.000 0.234 517 D C -0.074 176.181 176.300 -0.075 0.000 1.122 517 D CA 0.096 54.063 54.000 -0.053 0.000 0.850 517 D CB -0.309 40.443 40.800 -0.080 0.000 0.921 517 D HN 0.172 nan 8.370 nan 0.000 0.513 518 D N -0.296 120.023 120.400 -0.136 0.000 3.059 518 D HA -0.171 4.469 4.640 0.000 0.000 0.220 518 D C 0.166 176.298 176.300 -0.280 0.000 1.169 518 D CA 1.441 55.285 54.000 -0.260 0.000 0.902 518 D CB -2.079 38.716 40.800 -0.009 0.000 1.116 518 D HN 0.581 nan 8.370 nan 0.000 0.417 519 T N -2.402 112.024 114.554 -0.214 0.000 2.824 519 T HA 0.589 4.939 4.350 0.000 0.000 0.277 519 T C -0.132 174.548 174.700 -0.033 0.000 0.975 519 T CA -0.756 61.309 62.100 -0.059 0.000 0.966 519 T CB 1.875 70.755 68.868 0.019 0.000 1.054 519 T HN 0.053 nan 8.240 nan 0.000 0.533 520 F N 0.243 120.154 119.950 -0.065 0.000 2.539 520 F HA 0.516 5.043 4.527 0.000 0.000 0.318 520 F C -0.325 175.550 175.800 0.125 0.000 1.135 520 F CA -0.511 57.482 58.000 -0.012 0.000 0.915 520 F CB 2.060 41.070 39.000 0.018 0.000 1.176 520 F HN 0.733 nan 8.300 nan 0.000 0.440 521 T N 5.195 119.675 114.554 -0.124 0.000 2.902 521 T HA 0.631 4.981 4.350 0.000 0.000 0.283 521 T C -1.274 173.354 174.700 -0.120 0.000 1.009 521 T CA -0.499 61.609 62.100 0.014 0.000 1.051 521 T CB 1.683 70.580 68.868 0.048 0.000 0.999 521 T HN 0.472 nan 8.240 nan 0.000 0.474 522 V N 2.825 122.751 119.914 0.019 0.000 2.841 522 V HA 0.650 4.770 4.120 0.000 0.000 0.310 522 V C -1.097 174.870 176.094 -0.212 0.000 1.090 522 V CA -0.908 61.344 62.300 -0.080 0.000 0.930 522 V CB 1.992 33.856 31.823 0.069 0.000 1.014 522 V HN 0.810 nan 8.190 nan 0.000 0.425 523 K N 4.849 124.977 120.400 -0.453 0.000 2.307 523 K HA 0.778 5.098 4.320 0.000 0.000 0.263 523 K C -1.803 174.597 176.600 -0.334 0.000 0.973 523 K CA -0.471 55.515 56.287 -0.502 0.000 0.846 523 K CB 1.746 33.649 32.500 -0.994 0.000 1.100 523 K HN 0.561 nan 8.250 nan 0.000 0.438 524 V N 4.013 123.787 119.914 -0.234 0.000 2.638 524 V HA 0.510 4.630 4.120 0.000 0.000 0.306 524 V C 0.750 176.759 176.094 -0.143 0.000 1.052 524 V CA 0.106 62.298 62.300 -0.179 0.000 0.885 524 V CB 1.027 32.736 31.823 -0.191 0.000 0.999 524 V HN 1.156 nan 8.190 nan 0.000 0.424 525 G N 4.538 113.273 108.800 -0.108 0.000 2.596 525 G HA2 -0.292 3.668 3.960 0.000 0.000 0.304 525 G HA3 -0.292 3.668 3.960 0.000 0.000 0.304 525 G C 0.450 175.308 174.900 -0.070 0.000 1.189 525 G CA 0.702 45.755 45.100 -0.078 0.000 0.986 525 G HN 1.022 nan 8.290 nan 0.000 0.548 526 D N 0.678 121.043 120.400 -0.058 0.000 2.395 526 D HA 0.217 4.857 4.640 0.000 0.000 0.213 526 D C 0.428 176.705 176.300 -0.038 0.000 1.110 526 D CA 0.284 54.261 54.000 -0.037 0.000 0.835 526 D CB 0.304 41.092 40.800 -0.020 0.000 0.965 526 D HN 0.348 nan 8.370 nan 0.000 0.505 527 K N 0.835 121.194 120.400 -0.067 0.000 2.203 527 K HA 0.379 4.699 4.320 0.000 0.000 0.251 527 K C -0.520 176.031 176.600 -0.081 0.000 0.944 527 K CA -0.488 55.762 56.287 -0.061 0.000 0.829 527 K CB 2.506 34.954 32.500 -0.085 0.000 1.125 527 K HN 0.055 nan 8.250 nan 0.000 0.430 528 E N 3.161 123.342 120.200 -0.031 0.000 2.114 528 E HA 0.257 4.607 4.350 0.000 0.000 0.266 528 E C -1.001 175.626 176.600 0.045 0.000 0.896 528 E CA -0.631 55.762 56.400 -0.012 0.000 0.750 528 E CB 0.731 30.463 29.700 0.054 0.000 1.121 528 E HN 0.156 nan 8.360 nan 0.000 0.413 529 L N 4.008 125.266 121.223 0.058 0.000 2.303 529 L HA 0.606 4.946 4.340 0.000 0.000 0.266 529 L C -0.353 176.742 176.870 0.375 0.000 1.011 529 L CA -0.923 54.016 54.840 0.165 0.000 0.818 529 L CB 0.961 43.051 42.059 0.051 0.000 1.326 529 L HN 0.482 nan 8.230 nan 0.000 0.435 530 F N -1.556 118.543 119.950 0.247 0.000 2.603 530 F HA 0.830 5.357 4.527 0.000 0.000 0.317 530 F C -0.385 175.253 175.800 -0.270 0.000 1.066 530 F CA -0.657 57.394 58.000 0.085 0.000 0.941 530 F CB 2.001 41.004 39.000 0.006 0.000 1.291 530 F HN 0.390 nan 8.300 nan 0.000 0.472 531 T N 0.335 114.667 114.554 -0.370 0.000 2.906 531 T HA 0.347 4.697 4.350 0.000 0.000 0.295 531 T C -0.312 174.323 174.700 -0.107 0.000 1.061 531 T CA -0.509 61.190 62.100 -0.669 0.000 1.000 531 T CB 1.224 69.453 68.868 -1.064 0.000 1.103 531 T HN 0.942 nan 8.240 nan 0.000 0.486 532 N N 1.826 120.459 118.700 -0.113 0.000 2.214 532 N HA 0.120 4.861 4.740 0.000 0.000 0.214 532 N C -0.187 175.293 175.510 -0.050 0.000 1.132 532 N CA -0.767 52.283 53.050 -0.000 0.000 0.856 532 N CB 0.435 38.958 38.487 0.059 0.000 1.020 532 N HN 0.079 nan 8.380 nan 0.000 0.509 533 R N 1.286 121.725 120.500 -0.102 0.000 2.220 533 R HA 0.255 4.595 4.340 0.000 0.000 0.340 533 R C 0.852 177.117 176.300 -0.060 0.000 1.076 533 R CA -0.165 55.892 56.100 -0.072 0.000 0.920 533 R CB 0.851 31.103 30.300 -0.080 0.000 1.062 533 R HN 0.241 nan 8.270 nan 0.000 0.469 534 A N 3.598 126.393 122.820 -0.041 0.000 1.948 534 A HA -0.252 4.068 4.320 0.000 0.000 0.220 534 A C 1.553 179.099 177.584 -0.063 0.000 1.177 534 A CA 1.486 53.497 52.037 -0.044 0.000 0.636 534 A CB -0.198 18.793 19.000 -0.014 0.000 0.815 534 A HN 0.575 nan 8.150 nan 0.000 0.449 535 N N -0.087 118.588 118.700 -0.043 0.000 2.289 535 N HA -0.080 4.660 4.740 0.000 0.000 0.184 535 N C 1.374 176.859 175.510 -0.041 0.000 1.016 535 N CA 0.996 54.023 53.050 -0.038 0.000 0.872 535 N CB -0.458 38.020 38.487 -0.016 0.000 0.973 535 N HN 0.549 nan 8.380 nan 0.000 0.433 536 L N 0.729 121.932 121.223 -0.033 0.000 2.478 536 L HA -0.048 4.292 4.340 0.000 0.000 0.223 536 L C 2.097 178.910 176.870 -0.094 0.000 1.140 536 L CA 0.415 55.269 54.840 0.022 0.000 0.842 536 L CB -0.144 41.968 42.059 0.088 0.000 0.953 536 L HN 0.186 nan 8.230 nan 0.000 0.452 537 Q N -0.181 119.435 119.800 -0.307 0.000 1.993 537 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 537 Q C 2.396 178.131 176.000 -0.441 0.000 0.984 537 Q CA 2.152 57.486 55.803 -0.783 0.000 0.837 537 Q CB -0.228 28.067 28.738 -0.738 0.000 0.902 537 Q HN 0.568 nan 8.270 nan 0.000 0.423 538 S N 0.474 116.046 115.700 -0.214 0.000 2.436 538 S HA -0.012 4.458 4.470 0.000 0.000 0.228 538 S C 1.990 176.549 174.600 -0.067 0.000 1.014 538 S CA 0.422 58.559 58.200 -0.105 0.000 0.950 538 S CB -0.355 62.799 63.200 -0.077 0.000 0.784 538 S HN 0.225 nan 8.310 nan 0.000 0.504 539 L N 0.639 121.814 121.223 -0.079 0.000 2.017 539 L HA -0.018 4.322 4.340 0.000 0.000 0.208 539 L C 2.594 179.477 176.870 0.022 0.000 1.073 539 L CA 1.226 55.985 54.840 -0.135 0.000 0.745 539 L CB -0.700 41.245 42.059 -0.189 0.000 0.894 539 L HN 0.300 nan 8.230 nan 0.000 0.432 540 L N -0.737 120.612 121.223 0.210 0.000 2.093 540 L HA -0.213 4.127 4.340 0.000 0.000 0.208 540 L C 2.539 179.587 176.870 0.296 0.000 1.085 540 L CA 0.671 55.735 54.840 0.373 0.000 0.755 540 L CB -0.350 42.006 42.059 0.495 0.000 0.904 540 L HN 0.216 nan 8.230 nan 0.000 0.435 541 L N -0.721 120.649 121.223 0.246 0.000 2.046 541 L HA -0.187 4.153 4.340 0.000 0.000 0.208 541 L C 2.593 179.539 176.870 0.127 0.000 1.077 541 L CA 1.677 56.650 54.840 0.221 0.000 0.747 541 L CB -0.338 41.839 42.059 0.196 0.000 0.896 541 L HN 0.105 nan 8.230 nan 0.000 0.432 542 S N -0.383 115.357 115.700 0.066 0.000 2.382 542 S HA -0.127 4.343 4.470 0.000 0.000 0.228 542 S C 2.098 176.728 174.600 0.051 0.000 1.027 542 S CA 0.979 59.195 58.200 0.028 0.000 0.991 542 S CB -0.552 62.626 63.200 -0.038 0.000 0.823 542 S HN 0.637 nan 8.310 nan 0.000 0.469 543 A N 1.312 124.189 122.820 0.096 0.000 1.933 543 A HA -0.193 4.127 4.320 0.000 0.000 0.218 543 A C 2.119 179.778 177.584 0.126 0.000 1.175 543 A CA 1.680 53.811 52.037 0.157 0.000 0.628 543 A CB -0.629 18.573 19.000 0.337 0.000 0.814 543 A HN 0.567 nan 8.150 nan 0.000 0.444 544 Q N -0.343 119.535 119.800 0.130 0.000 2.016 544 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 544 Q C 1.973 178.021 176.000 0.080 0.000 0.978 544 Q CA 1.611 57.477 55.803 0.105 0.000 0.833 544 Q CB -0.244 28.570 28.738 0.127 0.000 0.895 544 Q HN 0.677 nan 8.270 nan 0.000 0.427 545 I N 0.851 121.467 120.570 0.077 0.000 2.264 545 I HA -0.234 3.936 4.170 0.000 0.000 0.248 545 I C 1.906 178.050 176.117 0.045 0.000 1.111 545 I CA 1.688 63.022 61.300 0.057 0.000 1.382 545 I CB -0.222 37.809 38.000 0.051 0.000 1.060 545 I HN 0.392 nan 8.210 nan 0.000 0.418 546 T N -2.334 112.247 114.554 0.045 0.000 3.145 546 T HA 0.367 4.717 4.350 0.000 0.000 0.255 546 T C 1.277 176.001 174.700 0.039 0.000 1.039 546 T CA 0.187 62.309 62.100 0.035 0.000 0.928 546 T CB 0.355 69.239 68.868 0.027 0.000 1.029 546 T HN 0.497 nan 8.240 nan 0.000 0.554 547 G N 2.106 110.933 108.800 0.045 0.000 2.249 547 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 547 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 547 G C 0.039 174.964 174.900 0.043 0.000 1.036 547 G CA 0.339 45.462 45.100 0.039 0.000 0.824 547 G HN 0.607 nan 8.290 nan 0.000 0.504 548 M N 0.108 119.746 119.600 0.064 0.000 2.226 548 M HA 0.299 4.779 4.480 0.000 0.000 0.324 548 M C 0.836 177.168 176.300 0.052 0.000 1.112 548 M CA 0.480 55.825 55.300 0.074 0.000 1.176 548 M CB 0.498 33.179 32.600 0.135 0.000 1.430 548 M HN 0.103 nan 8.290 nan 0.000 0.462 549 T N 2.278 116.853 114.554 0.036 0.000 2.771 549 T HA 0.481 4.831 4.350 0.000 0.000 0.291 549 T C -0.425 174.261 174.700 -0.025 0.000 0.954 549 T CA -0.759 61.340 62.100 -0.002 0.000 1.045 549 T CB 0.447 69.310 68.868 -0.009 0.000 0.917 549 T HN 0.519 nan 8.240 nan 0.000 0.484 550 V N 1.502 121.370 119.914 -0.077 0.000 2.715 550 V HA 0.839 4.959 4.120 0.000 0.000 0.310 550 V C -0.184 175.791 176.094 -0.197 0.000 1.054 550 V CA -0.701 61.492 62.300 -0.179 0.000 0.928 550 V CB 1.994 33.677 31.823 -0.234 0.000 1.007 550 V HN 0.750 nan 8.190 nan 0.000 0.437 551 T N 5.998 120.409 114.554 -0.239 0.000 2.786 551 T HA 0.606 4.956 4.350 0.000 0.000 0.283 551 T C -0.360 174.175 174.700 -0.275 0.000 0.992 551 T CA -0.214 61.761 62.100 -0.209 0.000 0.954 551 T CB 0.860 69.638 68.868 -0.149 0.000 0.934 551 T HN 0.597 nan 8.240 nan 0.000 0.440 552 I N 3.638 124.022 120.570 -0.310 0.000 2.331 552 I HA 0.371 4.541 4.170 0.000 0.000 0.292 552 I C 0.402 176.369 176.117 -0.249 0.000 0.998 552 I CA -0.647 60.413 61.300 -0.401 0.000 1.267 552 I CB 1.134 38.759 38.000 -0.625 0.000 1.386 552 I HN 0.449 nan 8.210 nan 0.000 0.476 553 K N 3.913 124.212 120.400 -0.168 0.000 2.235 553 K HA 0.616 4.936 4.320 0.000 0.000 0.266 553 K C -0.328 176.237 176.600 -0.058 0.000 0.980 553 K CA -0.427 55.801 56.287 -0.098 0.000 0.849 553 K CB 2.069 34.531 32.500 -0.064 0.000 1.098 553 K HN 0.631 nan 8.250 nan 0.000 0.445 554 T N 1.120 115.639 114.554 -0.059 0.000 2.957 554 T HA 0.183 4.533 4.350 0.000 0.000 0.336 554 T C -0.202 174.475 174.700 -0.037 0.000 1.462 554 T CA -0.661 61.417 62.100 -0.036 0.000 1.073 554 T CB 1.144 69.991 68.868 -0.034 0.000 1.319 554 T HN 0.623 nan 8.240 nan 0.000 0.485 555 N N 1.496 120.184 118.700 -0.021 0.000 2.300 555 N HA 0.190 4.930 4.740 0.000 0.000 0.179 555 N C 1.098 176.616 175.510 0.013 0.000 1.016 555 N CA 0.663 53.712 53.050 -0.001 0.000 0.876 555 N CB 0.151 38.644 38.487 0.010 0.000 0.979 555 N HN 0.642 nan 8.380 nan 0.000 0.432 556 A N 0.506 123.312 122.820 -0.025 0.000 3.074 556 A HA 0.143 4.463 4.320 0.000 0.000 0.251 556 A C 0.048 177.459 177.584 -0.288 0.000 1.695 556 A CA -0.217 51.774 52.037 -0.078 0.000 1.343 556 A CB -0.841 18.085 19.000 -0.123 0.000 1.078 556 A HN 0.430 nan 8.150 nan 0.000 0.644 557 c N 3.033 121.582 118.600 -0.085 0.000 2.518 557 c HA 0.567 5.137 4.570 0.000 0.000 0.456 557 c C 0.107 174.187 174.090 -0.017 0.000 1.016 557 c CA -0.255 56.016 56.329 -0.096 0.000 1.210 557 c CB -2.555 39.932 42.510 -0.038 0.000 1.542 557 c HN 0.855 nan 8.230 nan 0.000 0.545 558 H N 0.656 119.731 119.070 0.008 0.000 3.014 558 H HA 0.460 5.016 4.556 0.000 0.000 0.337 558 H C -0.764 174.586 175.328 0.037 0.000 1.320 558 H CA -0.929 55.129 56.048 0.017 0.000 1.128 558 H CB -0.166 29.610 29.762 0.024 0.000 1.862 558 H HN 0.123 nan 8.280 nan 0.000 0.536 559 N N 0.397 119.202 118.700 0.174 0.000 2.412 559 N HA 0.287 5.027 4.740 0.000 0.000 0.258 559 N C 1.404 177.045 175.510 0.219 0.000 1.236 559 N CA 2.018 55.150 53.050 0.137 0.000 0.882 559 N CB 0.715 39.273 38.487 0.119 0.000 1.066 559 N HN 1.123 nan 8.380 nan 0.000 0.465 560 G N 0.455 109.362 108.800 0.177 0.000 2.176 560 G HA2 -0.211 3.749 3.960 0.000 0.000 0.253 560 G HA3 -0.211 3.749 3.960 0.000 0.000 0.253 560 G C 0.554 175.642 174.900 0.313 0.000 0.979 560 G CA 0.172 45.428 45.100 0.259 0.000 0.641 560 G HN 0.878 nan 8.290 nan 0.000 0.530 561 G N 0.222 109.002 108.800 -0.033 0.000 2.527 561 G HA2 0.639 4.599 3.960 0.000 0.000 0.248 561 G HA3 0.639 4.599 3.960 0.000 0.000 0.248 561 G C 0.650 175.413 174.900 -0.227 0.000 1.231 561 G CA 0.559 45.498 45.100 -0.268 0.000 0.838 561 G HN 1.205 nan 8.290 nan 0.000 0.570 562 G N -0.692 107.844 108.800 -0.440 0.000 2.437 562 G HA2 0.723 4.683 3.960 0.000 0.000 0.319 562 G HA3 0.723 4.683 3.960 0.000 0.000 0.319 562 G C -0.812 173.859 174.900 -0.381 0.000 1.158 562 G CA -0.623 43.875 45.100 -1.004 0.000 0.899 562 G HN 0.983 nan 8.290 nan 0.000 0.502 563 F N -1.474 118.193 119.950 -0.472 0.000 2.662 563 F HA 0.685 5.212 4.527 0.000 0.000 0.312 563 F C 0.304 175.992 175.800 -0.187 0.000 1.113 563 F CA -0.710 57.134 58.000 -0.259 0.000 0.951 563 F CB 1.935 40.810 39.000 -0.208 0.000 1.344 563 F HN 0.465 nan 8.300 nan 0.000 0.462 564 S N -1.931 113.778 115.700 0.016 0.000 2.800 564 S HA 0.334 4.804 4.470 0.000 0.000 0.266 564 S C -0.647 174.013 174.600 0.099 0.000 1.029 564 S CA -0.374 57.801 58.200 -0.040 0.000 1.302 564 S CB -0.219 62.934 63.200 -0.080 0.000 1.212 564 S HN 0.691 nan 8.310 nan 0.000 0.683 565 E N 1.331 121.633 120.200 0.169 0.000 2.199 565 E HA 0.669 5.019 4.350 0.000 0.000 0.265 565 E C -1.531 175.086 176.600 0.029 0.000 0.882 565 E CA -0.728 55.718 56.400 0.077 0.000 0.759 565 E CB 2.384 32.097 29.700 0.022 0.000 1.148 565 E HN 0.168 nan 8.360 nan 0.000 0.412 566 V N 4.118 123.999 119.914 -0.054 0.000 2.808 566 V HA 0.450 4.571 4.120 0.000 0.000 0.308 566 V C -0.470 175.397 176.094 -0.379 0.000 1.099 566 V CA -0.761 61.366 62.300 -0.288 0.000 0.920 566 V CB 1.877 33.431 31.823 -0.448 0.000 1.014 566 V HN 0.607 nan 8.190 nan 0.000 0.425 567 I N 3.812 124.147 120.570 -0.393 0.000 2.377 567 I HA 0.511 4.681 4.170 0.000 0.000 0.293 567 I C -1.116 174.766 176.117 -0.391 0.000 0.987 567 I CA -0.238 60.907 61.300 -0.258 0.000 1.185 567 I CB 1.492 39.416 38.000 -0.127 0.000 1.341 567 I HN 0.444 nan 8.210 nan 0.000 0.455 568 F N 5.668 125.617 119.950 -0.003 0.000 2.411 568 F HA 0.579 5.106 4.527 0.000 0.000 0.352 568 F C 0.474 176.272 175.800 -0.003 0.000 1.123 568 F CA -0.491 57.508 58.000 -0.001 0.000 1.044 568 F CB 1.162 40.167 39.000 0.009 0.000 1.135 568 F HN 0.369 nan 8.300 nan 0.000 0.461 569 R N 0.000 120.582 120.500 0.136 0.000 2.786 569 R HA 0.000 4.340 4.340 0.000 0.000 0.208 569 R CA 0.000 56.148 56.100 0.080 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