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 1qoh_1_J DATA FIRST_RESID 501 DATA SEQUENCE AXDcAKGKIE FSKYNEDNTF TVKVSGREYW TNRWNLQPLL QSAQLTGMTV DATA SEQUENCE TIISNTcSSG SGFAEVQFN 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 A HA 0.000 nan 4.320 nan 0.000 0.000 501 A C 0.000 177.527 177.584 -0.095 0.000 0.000 501 A CA 0.000 51.999 52.037 -0.063 0.000 0.000 501 A CB 0.000 18.971 19.000 -0.049 0.000 0.000 504 c N 1.021 119.495 118.600 -0.209 0.000 2.453 504 c HA 0.493 5.063 4.570 -0.000 0.000 0.277 504 c C 1.248 175.232 174.090 -0.176 0.000 1.262 504 c CA 0.892 57.101 56.329 -0.200 0.000 1.718 504 c CB -0.663 41.638 42.510 -0.348 0.000 2.031 504 c HN 0.691 nan 8.230 nan 0.000 0.480 505 A N -0.663 121.989 122.820 -0.281 0.000 2.606 505 A HA 0.737 5.057 4.320 -0.000 0.000 0.293 505 A C -1.043 176.414 177.584 -0.211 0.000 1.082 505 A CA -0.476 51.450 52.037 -0.185 0.000 0.685 505 A CB 1.154 20.076 19.000 -0.130 0.000 1.284 505 A HN 0.306 nan 8.150 nan 0.000 0.408 506 K N 0.499 120.814 120.400 -0.142 0.000 2.588 506 K HA 0.598 4.918 4.320 -0.000 0.000 0.250 506 K C -0.358 176.185 176.600 -0.095 0.000 0.972 506 K CA 0.315 56.521 56.287 -0.135 0.000 0.821 506 K CB 1.789 34.222 32.500 -0.112 0.000 1.249 506 K HN 2.158 nan 8.250 nan 0.000 0.442 507 G N 2.288 111.032 108.800 -0.095 0.000 2.333 507 G HA2 0.111 4.071 3.960 -0.000 0.000 0.288 507 G HA3 0.111 4.071 3.960 -0.000 0.000 0.288 507 G C -1.707 173.160 174.900 -0.054 0.000 1.286 507 G CA -0.942 44.122 45.100 -0.061 0.000 0.865 507 G HN 0.323 nan 8.290 nan 0.000 0.506 508 K N -0.080 120.302 120.400 -0.030 0.000 2.168 508 K HA 0.463 4.783 4.320 -0.000 0.000 0.258 508 K C 0.314 176.899 176.600 -0.024 0.000 1.010 508 K CA -0.431 55.849 56.287 -0.011 0.000 0.929 508 K CB 1.127 33.630 32.500 0.006 0.000 0.998 508 K HN 0.436 nan 8.250 nan 0.000 0.479 509 I N 2.023 122.591 120.570 -0.003 0.000 2.396 509 I HA -0.029 4.141 4.170 -0.000 0.000 0.289 509 I C 1.816 177.925 176.117 -0.014 0.000 1.056 509 I CA 0.172 61.460 61.300 -0.019 0.000 1.365 509 I CB 0.706 38.729 38.000 0.038 0.000 1.407 509 I HN 0.679 nan 8.210 nan 0.000 0.509 510 E N 6.440 126.593 120.200 -0.079 0.000 2.072 510 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 510 E C -0.394 176.255 176.600 0.081 0.000 0.982 510 E CA 0.984 57.367 56.400 -0.028 0.000 0.803 510 E CB 0.428 30.078 29.700 -0.084 0.000 0.755 510 E HN 0.530 nan 8.360 nan 0.000 0.453 511 F N -1.331 118.638 119.950 0.031 0.000 2.719 511 F HA 0.486 5.013 4.527 -0.000 0.000 0.309 511 F C -1.169 174.635 175.800 0.007 0.000 1.138 511 F CA -1.260 56.754 58.000 0.024 0.000 0.943 511 F CB 0.823 39.830 39.000 0.010 0.000 1.304 511 F HN -0.166 nan 8.300 nan 0.000 0.445 512 S N 1.246 117.155 115.700 0.348 0.000 2.638 512 S HA 0.829 5.299 4.470 -0.000 0.000 0.302 512 S C -1.412 173.238 174.600 0.083 0.000 1.096 512 S CA -0.892 57.354 58.200 0.078 0.000 0.953 512 S CB 2.348 65.577 63.200 0.049 0.000 1.107 512 S HN 1.050 nan 8.310 nan 0.000 0.503 513 K N 0.779 121.012 120.400 -0.278 0.000 2.553 513 K HA 0.314 4.634 4.320 -0.000 0.000 0.250 513 K C -2.235 174.231 176.600 -0.225 0.000 0.953 513 K CA -0.616 55.603 56.287 -0.112 0.000 0.800 513 K CB 1.562 34.092 32.500 0.050 0.000 1.243 513 K HN 0.764 nan 8.250 nan 0.000 0.435 514 Y N 4.518 124.798 120.300 -0.034 0.000 2.365 514 Y HA 0.308 4.858 4.550 -0.000 0.000 0.340 514 Y C -0.512 175.452 175.900 0.106 0.000 1.016 514 Y CA -0.145 58.067 58.100 0.187 0.000 1.196 514 Y CB 0.651 39.291 38.460 0.299 0.000 1.167 514 Y HN 0.548 nan 8.280 nan 0.000 0.509 515 N N 4.768 123.379 118.700 -0.148 0.000 2.489 515 N HA 0.047 4.787 4.740 -0.000 0.000 0.284 515 N C 0.784 176.261 175.510 -0.055 0.000 1.158 515 N CA -0.366 52.644 53.050 -0.066 0.000 0.965 515 N CB 1.284 39.715 38.487 -0.093 0.000 1.195 515 N HN 0.862 nan 8.380 nan 0.000 0.506 516 E N 0.421 120.636 120.200 0.025 0.000 2.160 516 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 516 E C -0.039 176.566 176.600 0.008 0.000 0.991 516 E CA 1.292 57.724 56.400 0.054 0.000 0.810 516 E CB 0.099 29.821 29.700 0.036 0.000 0.742 516 E HN 0.570 nan 8.360 nan 0.000 0.466 517 D N -0.550 119.820 120.400 -0.051 0.000 2.324 517 D HA -0.081 4.559 4.640 -0.000 0.000 0.235 517 D C 0.014 176.277 176.300 -0.061 0.000 1.095 517 D CA 0.113 54.079 54.000 -0.058 0.000 0.871 517 D CB -0.133 40.608 40.800 -0.098 0.000 0.906 517 D HN 0.105 nan 8.370 nan 0.000 0.522 518 N N -0.719 117.912 118.700 -0.115 0.000 2.925 518 N HA -0.150 4.590 4.740 -0.000 0.000 0.244 518 N C -0.282 175.144 175.510 -0.140 0.000 1.000 518 N CA 1.363 54.312 53.050 -0.168 0.000 0.895 518 N CB -2.076 36.412 38.487 0.002 0.000 1.119 518 N HN 0.638 nan 8.380 nan 0.000 0.569 519 T N -2.424 112.067 114.554 -0.106 0.000 2.881 519 T HA 0.656 5.006 4.350 -0.000 0.000 0.278 519 T C -0.180 174.566 174.700 0.077 0.000 0.982 519 T CA -0.621 61.510 62.100 0.052 0.000 0.989 519 T CB 1.846 70.765 68.868 0.084 0.000 1.058 519 T HN 0.111 nan 8.240 nan 0.000 0.529 520 F N 0.305 120.283 119.950 0.047 0.000 2.520 520 F HA 0.584 5.111 4.527 -0.000 0.000 0.322 520 F C -0.324 175.615 175.800 0.232 0.000 1.103 520 F CA -0.462 57.594 58.000 0.093 0.000 0.926 520 F CB 2.250 41.318 39.000 0.113 0.000 1.154 520 F HN 0.741 nan 8.300 nan 0.000 0.453 521 T N 5.269 119.733 114.554 -0.150 0.000 2.856 521 T HA 0.669 5.019 4.350 -0.000 0.000 0.283 521 T C -1.025 173.624 174.700 -0.084 0.000 1.008 521 T CA -0.574 61.560 62.100 0.056 0.000 0.997 521 T CB 1.524 70.462 68.868 0.116 0.000 0.992 521 T HN 0.547 nan 8.240 nan 0.000 0.454 522 V N 0.455 120.410 119.914 0.067 0.000 2.876 522 V HA 0.768 4.888 4.120 -0.000 0.000 0.312 522 V C -0.806 175.169 176.094 -0.199 0.000 1.085 522 V CA -1.173 61.089 62.300 -0.064 0.000 0.945 522 V CB 2.044 33.914 31.823 0.078 0.000 1.017 522 V HN 0.802 nan 8.190 nan 0.000 0.428 523 K N 2.406 122.517 120.400 -0.481 0.000 2.358 523 K HA 0.789 5.109 4.320 -0.000 0.000 0.260 523 K C -1.781 174.666 176.600 -0.256 0.000 0.956 523 K CA -0.543 55.458 56.287 -0.477 0.000 0.834 523 K CB 1.929 33.845 32.500 -0.972 0.000 1.102 523 K HN 0.755 nan 8.250 nan 0.000 0.431 524 V N 2.919 122.776 119.914 -0.094 0.000 2.577 524 V HA 0.210 4.330 4.120 -0.000 0.000 0.303 524 V C -0.105 175.979 176.094 -0.017 0.000 1.042 524 V CA -0.813 61.448 62.300 -0.065 0.000 0.872 524 V CB 1.589 33.356 31.823 -0.094 0.000 0.998 524 V HN 0.995 nan 8.190 nan 0.000 0.423 525 S N 3.482 119.161 115.700 -0.035 0.000 3.682 525 S HA -0.192 4.278 4.470 -0.000 0.000 0.354 525 S C 1.441 176.035 174.600 -0.011 0.000 1.034 525 S CA 1.431 59.620 58.200 -0.018 0.000 1.084 525 S CB -1.305 61.888 63.200 -0.011 0.000 0.903 525 S HN 2.358 nan 8.310 nan 0.000 0.470 526 G N -0.153 108.629 108.800 -0.029 0.000 2.189 526 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.267 526 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.267 526 G C -0.019 174.849 174.900 -0.052 0.000 0.975 526 G CA 0.841 45.924 45.100 -0.029 0.000 0.644 526 G HN 0.747 nan 8.290 nan 0.000 0.537 527 R N 0.161 120.621 120.500 -0.066 0.000 2.711 527 R HA 0.577 4.916 4.340 -0.000 0.000 0.284 527 R C -0.454 175.658 176.300 -0.313 0.000 0.968 527 R CA -0.746 55.245 56.100 -0.183 0.000 0.924 527 R CB 1.453 31.645 30.300 -0.179 0.000 1.162 527 R HN 0.355 nan 8.270 nan 0.000 0.465 528 E N 1.614 121.552 120.200 -0.436 0.000 2.204 528 E HA 0.329 4.678 4.350 -0.000 0.000 0.276 528 E C -1.247 175.008 176.600 -0.574 0.000 0.974 528 E CA -0.465 55.732 56.400 -0.339 0.000 0.815 528 E CB 1.496 31.128 29.700 -0.112 0.000 1.119 528 E HN 0.362 nan 8.360 nan 0.000 0.393 529 Y N 1.294 121.630 120.300 0.061 0.000 2.534 529 Y HA 0.414 4.964 4.550 -0.000 0.000 0.345 529 Y C -0.598 175.520 175.900 0.365 0.000 1.031 529 Y CA -1.090 57.098 58.100 0.147 0.000 1.022 529 Y CB 1.383 39.826 38.460 -0.029 0.000 1.292 529 Y HN 0.514 nan 8.280 nan 0.000 0.459 530 W N 0.425 121.995 121.300 0.450 0.000 2.882 530 W HA 0.821 5.481 4.660 -0.000 0.000 0.345 530 W C -1.653 174.839 176.519 -0.046 0.000 1.125 530 W CA -1.165 56.320 57.345 0.234 0.000 1.167 530 W CB 1.592 31.108 29.460 0.094 0.000 1.431 530 W HN 0.578 nan 8.180 nan 0.000 0.543 531 T N 0.855 115.390 114.554 -0.032 0.000 2.916 531 T HA 0.255 4.605 4.350 -0.000 0.000 0.305 531 T C -0.175 174.570 174.700 0.075 0.000 1.119 531 T CA -0.495 61.358 62.100 -0.412 0.000 1.008 531 T CB 1.035 69.348 68.868 -0.924 0.000 1.129 531 T HN 0.502 nan 8.240 nan 0.000 0.480 532 N N 1.729 120.459 118.700 0.050 0.000 2.238 532 N HA 0.175 4.915 4.740 -0.000 0.000 0.222 532 N C -0.153 175.367 175.510 0.017 0.000 1.133 532 N CA -0.517 52.611 53.050 0.130 0.000 0.854 532 N CB 0.281 38.892 38.487 0.206 0.000 1.041 532 N HN 0.175 nan 8.380 nan 0.000 0.510 533 R N 1.686 122.116 120.500 -0.116 0.000 2.220 533 R HA 0.077 4.417 4.340 -0.000 0.000 0.340 533 R C 0.903 177.076 176.300 -0.212 0.000 1.076 533 R CA -0.506 55.439 56.100 -0.260 0.000 0.920 533 R CB -0.245 29.880 30.300 -0.291 0.000 1.062 533 R HN 0.480 nan 8.270 nan 0.000 0.469 534 W N 3.376 124.666 121.300 -0.016 0.000 2.392 534 W HA -0.175 4.485 4.660 -0.000 0.000 0.279 534 W C 0.271 176.767 176.519 -0.037 0.000 1.225 534 W CA 0.443 57.778 57.345 -0.018 0.000 1.233 534 W CB -0.840 28.625 29.460 0.009 0.000 1.122 534 W HN 0.389 nan 8.180 nan 0.000 0.561 535 N N 1.719 120.227 118.700 -0.319 0.000 2.223 535 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 535 N C 1.943 177.397 175.510 -0.094 0.000 1.016 535 N CA 1.676 54.617 53.050 -0.183 0.000 0.863 535 N CB -0.931 37.349 38.487 -0.344 0.000 0.983 535 N HN 0.142 nan 8.380 nan 0.000 0.429 536 L N 0.629 121.786 121.223 -0.109 0.000 2.201 536 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 536 L C 2.248 179.069 176.870 -0.081 0.000 1.105 536 L CA 0.980 55.806 54.840 -0.024 0.000 0.775 536 L CB -0.364 41.701 42.059 0.010 0.000 0.913 536 L HN 0.288 nan 8.230 nan 0.000 0.440 537 Q N 0.146 119.813 119.800 -0.221 0.000 2.029 537 Q HA -0.225 4.115 4.340 -0.000 0.000 0.209 537 Q C -0.465 175.330 176.000 -0.341 0.000 0.999 537 Q CA 2.286 57.748 55.803 -0.570 0.000 0.857 537 Q CB -1.138 27.322 28.738 -0.463 0.000 0.926 537 Q HN 0.440 nan 8.270 nan 0.000 0.415 538 P HA -0.149 nan 4.420 nan 0.000 0.219 538 P C 1.254 178.528 177.300 -0.043 0.000 1.150 538 P CA 1.248 64.311 63.100 -0.062 0.000 0.814 538 P CB -0.065 31.621 31.700 -0.022 0.000 0.787 539 L N -0.983 120.208 121.223 -0.053 0.000 2.046 539 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 539 L C 2.885 179.789 176.870 0.057 0.000 1.077 539 L CA 1.242 56.023 54.840 -0.099 0.000 0.747 539 L CB -1.053 40.921 42.059 -0.142 0.000 0.896 539 L HN -0.106 nan 8.230 nan 0.000 0.432 540 L N -0.568 120.769 121.223 0.189 0.000 2.046 540 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 540 L C 2.751 179.793 176.870 0.286 0.000 1.077 540 L CA 1.324 56.370 54.840 0.343 0.000 0.747 540 L CB -0.495 41.812 42.059 0.414 0.000 0.896 540 L HN 0.382 nan 8.230 nan 0.000 0.432 541 Q N -0.271 119.650 119.800 0.203 0.000 2.084 541 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 541 Q C 2.280 178.365 176.000 0.142 0.000 0.978 541 Q CA 1.951 57.882 55.803 0.214 0.000 0.844 541 Q CB 0.112 28.956 28.738 0.177 0.000 0.898 541 Q HN 0.441 nan 8.270 nan 0.000 0.426 542 S N 0.645 116.395 115.700 0.082 0.000 2.368 542 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 542 S C 2.029 176.672 174.600 0.072 0.000 1.030 542 S CA 0.969 59.197 58.200 0.046 0.000 0.999 542 S CB -0.436 62.754 63.200 -0.018 0.000 0.844 542 S HN 0.580 nan 8.310 nan 0.000 0.459 543 A N 1.538 124.427 122.820 0.115 0.000 1.892 543 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 543 A C 2.154 179.827 177.584 0.149 0.000 1.188 543 A CA 2.038 54.185 52.037 0.183 0.000 0.631 543 A CB -0.834 18.390 19.000 0.373 0.000 0.822 543 A HN 0.605 nan 8.150 nan 0.000 0.447 544 Q N -0.555 119.339 119.800 0.158 0.000 2.079 544 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 544 Q C 1.941 178.004 176.000 0.104 0.000 0.974 544 Q CA 1.380 57.262 55.803 0.133 0.000 0.840 544 Q CB -0.217 28.620 28.738 0.165 0.000 0.898 544 Q HN 0.666 nan 8.270 nan 0.000 0.430 545 L N 0.424 121.706 121.223 0.099 0.000 2.201 545 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 545 L C 2.213 179.117 176.870 0.058 0.000 1.105 545 L CA 1.540 56.425 54.840 0.075 0.000 0.775 545 L CB -0.175 41.924 42.059 0.068 0.000 0.913 545 L HN 0.431 nan 8.230 nan 0.000 0.440 546 T N -4.474 110.114 114.554 0.057 0.000 3.069 546 T HA 0.246 4.596 4.350 -0.000 0.000 0.252 546 T C 1.259 175.988 174.700 0.048 0.000 1.053 546 T CA 0.306 62.432 62.100 0.045 0.000 0.964 546 T CB 0.557 69.447 68.868 0.037 0.000 1.005 546 T HN 0.354 nan 8.240 nan 0.000 0.532 547 G N 2.265 111.099 108.800 0.057 0.000 2.272 547 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.280 547 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.280 547 G C -0.040 174.891 174.900 0.052 0.000 1.067 547 G CA 0.244 45.375 45.100 0.051 0.000 0.902 547 G HN 0.588 nan 8.290 nan 0.000 0.500 548 M N -0.071 119.574 119.600 0.075 0.000 2.227 548 M HA 0.357 4.837 4.480 -0.000 0.000 0.316 548 M C 0.722 177.059 176.300 0.061 0.000 1.144 548 M CA 0.201 55.552 55.300 0.085 0.000 1.121 548 M CB 0.739 33.430 32.600 0.153 0.000 1.440 548 M HN 0.106 nan 8.290 nan 0.000 0.473 549 T N 2.145 116.723 114.554 0.040 0.000 2.744 549 T HA 0.469 4.819 4.350 -0.000 0.000 0.291 549 T C -0.349 174.325 174.700 -0.044 0.000 0.957 549 T CA -0.724 61.372 62.100 -0.007 0.000 1.002 549 T CB 0.530 69.388 68.868 -0.016 0.000 0.919 549 T HN 0.526 nan 8.240 nan 0.000 0.468 550 V N 1.841 121.692 119.914 -0.106 0.000 2.850 550 V HA 0.888 5.008 4.120 -0.000 0.000 0.315 550 V C -0.305 175.630 176.094 -0.265 0.000 1.064 550 V CA -0.610 61.546 62.300 -0.241 0.000 0.979 550 V CB 2.065 33.714 31.823 -0.290 0.000 1.039 550 V HN 0.756 nan 8.190 nan 0.000 0.452 551 T N 5.696 120.044 114.554 -0.343 0.000 2.847 551 T HA 0.559 4.909 4.350 -0.000 0.000 0.291 551 T C -0.500 173.950 174.700 -0.417 0.000 0.998 551 T CA -0.207 61.704 62.100 -0.314 0.000 0.967 551 T CB 0.877 69.609 68.868 -0.227 0.000 0.954 551 T HN 0.609 nan 8.240 nan 0.000 0.441 552 I N 4.413 124.671 120.570 -0.520 0.000 2.352 552 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 552 I C 0.158 175.970 176.117 -0.509 0.000 1.036 552 I CA -0.685 60.178 61.300 -0.728 0.000 1.336 552 I CB 0.325 37.617 38.000 -1.180 0.000 1.407 552 I HN 0.611 nan 8.210 nan 0.000 0.497 553 I N 5.484 125.844 120.570 -0.349 0.000 2.389 553 I HA 0.438 4.608 4.170 -0.000 0.000 0.288 553 I C 0.228 176.268 176.117 -0.130 0.000 0.999 553 I CA -0.072 61.104 61.300 -0.207 0.000 1.129 553 I CB 1.796 39.711 38.000 -0.141 0.000 1.288 553 I HN 0.604 nan 8.210 nan 0.000 0.444 554 S N 3.632 119.261 115.700 -0.119 0.000 2.661 554 S HA 0.369 4.839 4.470 -0.000 0.000 0.268 554 S C -0.013 174.559 174.600 -0.047 0.000 1.162 554 S CA -0.664 57.498 58.200 -0.064 0.000 0.817 554 S CB 1.524 64.698 63.200 -0.044 0.000 1.141 554 S HN 0.710 nan 8.310 nan 0.000 0.477 555 N N -0.183 118.501 118.700 -0.026 0.000 2.368 555 N HA 0.072 4.812 4.740 -0.000 0.000 0.176 555 N C -0.192 175.318 175.510 0.001 0.000 1.021 555 N CA 0.905 53.946 53.050 -0.015 0.000 0.888 555 N CB 0.231 38.712 38.487 -0.010 0.000 0.995 555 N HN 0.695 nan 8.380 nan 0.000 0.437 556 T N -1.957 112.606 114.554 0.016 0.000 2.772 556 T HA 0.363 4.713 4.350 -0.000 0.000 0.288 556 T C 0.264 175.011 174.700 0.080 0.000 0.994 556 T CA -0.819 61.306 62.100 0.042 0.000 0.951 556 T CB 1.308 70.207 68.868 0.050 0.000 0.933 556 T HN 0.031 nan 8.240 nan 0.000 0.447 557 c N 2.870 121.521 118.600 0.084 0.000 2.906 557 c HA 0.327 4.897 4.570 -0.000 0.000 0.274 557 c C 1.524 175.736 174.090 0.203 0.000 1.257 557 c CA -0.465 55.959 56.329 0.158 0.000 1.695 557 c CB -1.662 40.890 42.510 0.070 0.000 1.958 557 c HN 1.008 nan 8.230 nan 0.000 0.619 558 S N 0.735 116.498 115.700 0.105 0.000 2.564 558 S HA 0.247 4.717 4.470 -0.000 0.000 0.278 558 S C 0.127 174.688 174.600 -0.065 0.000 1.333 558 S CA -0.069 58.150 58.200 0.032 0.000 1.048 558 S CB 0.757 63.971 63.200 0.024 0.000 0.900 558 S HN 0.402 nan 8.310 nan 0.000 0.505 559 S N 2.054 117.659 115.700 -0.158 0.000 2.573 559 S HA 0.378 4.848 4.470 -0.000 0.000 0.297 559 S C 1.554 176.047 174.600 -0.177 0.000 1.280 559 S CA 0.902 58.912 58.200 -0.315 0.000 1.061 559 S CB -0.868 62.214 63.200 -0.198 0.000 0.812 559 S HN 2.251 nan 8.310 nan 0.000 0.500 560 G N 3.241 111.924 108.800 -0.196 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 0.180 175.233 174.900 0.255 0.000 0.982 560 G CA 0.191 45.334 45.100 0.073 0.000 0.641 560 G HN 0.907 nan 8.290 nan 0.000 0.527 561 S N 0.086 115.847 115.700 0.102 0.000 2.617 561 S HA 0.639 5.109 4.470 -0.000 0.000 0.269 561 S C 0.883 175.387 174.600 -0.160 0.000 1.292 561 S CA 0.114 58.394 58.200 0.134 0.000 1.010 561 S CB 1.576 64.864 63.200 0.146 0.000 0.944 561 S HN 1.235 nan 8.310 nan 0.000 0.536 562 G N 0.495 108.999 108.800 -0.494 0.000 2.448 562 G HA2 0.633 4.593 3.960 -0.000 0.000 0.285 562 G HA3 0.633 4.593 3.960 -0.000 0.000 0.285 562 G C -0.875 173.755 174.900 -0.452 0.000 1.176 562 G CA -0.591 43.746 45.100 -1.271 0.000 0.852 562 G HN 0.569 nan 8.290 nan 0.000 0.530 563 F N -1.436 118.179 119.950 -0.558 0.000 2.645 563 F HA 0.753 5.280 4.527 -0.000 0.000 0.310 563 F C 0.005 175.653 175.800 -0.254 0.000 1.102 563 F CA -1.171 56.639 58.000 -0.317 0.000 0.952 563 F CB 1.976 40.809 39.000 -0.278 0.000 1.326 563 F HN 0.672 nan 8.300 nan 0.000 0.456 564 A N 1.037 123.749 122.820 -0.180 0.000 2.596 564 A HA 0.435 4.755 4.320 -0.000 0.000 0.276 564 A C -0.590 176.973 177.584 -0.035 0.000 0.962 564 A CA -0.056 51.845 52.037 -0.225 0.000 1.010 564 A CB -0.215 18.664 19.000 -0.202 0.000 1.220 564 A HN 0.785 nan 8.150 nan 0.000 0.549 565 E N -0.152 120.114 120.200 0.111 0.000 2.278 565 E HA 0.556 4.905 4.350 -0.000 0.000 0.272 565 E C -1.931 174.692 176.600 0.038 0.000 0.890 565 E CA -0.420 56.010 56.400 0.049 0.000 0.770 565 E CB 2.581 32.275 29.700 -0.011 0.000 1.212 565 E HN 0.341 nan 8.360 nan 0.000 0.415 566 V N 3.420 123.305 119.914 -0.048 0.000 3.048 566 V HA 0.432 4.552 4.120 -0.000 0.000 0.303 566 V C -1.845 174.033 176.094 -0.359 0.000 1.214 566 V CA -0.442 61.704 62.300 -0.258 0.000 0.984 566 V CB 2.107 33.731 31.823 -0.332 0.000 1.054 566 V HN 0.783 nan 8.190 nan 0.000 0.430 567 Q N 3.639 123.179 119.800 -0.433 0.000 2.316 567 Q HA 0.617 4.957 4.340 -0.000 0.000 0.264 567 Q C -1.964 173.783 176.000 -0.422 0.000 0.987 567 Q CA -0.601 55.022 55.803 -0.300 0.000 0.852 567 Q CB 1.769 30.416 28.738 -0.153 0.000 1.287 567 Q HN 0.711 nan 8.270 nan 0.000 0.448 568 F N 2.655 122.588 119.950 -0.028 0.000 2.427 568 F HA 0.480 5.007 4.527 -0.000 0.000 0.346 568 F C 0.486 176.274 175.800 -0.020 0.000 1.120 568 F CA -0.619 57.368 58.000 -0.021 0.000 1.033 568 F CB 1.182 40.176 39.000 -0.010 0.000 1.126 568 F HN 0.443 nan 8.300 nan 0.000 0.462 569 N N 0.000 118.778 118.700 0.130 0.000 1.763 569 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 569 N CA 0.000 53.092 53.050 0.070 0.000 0.885 569 N CB 0.000 38.499 38.487 0.020 0.000 1.341 569 N HN 0.000 nan 8.380 nan 0.000 0.667