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 1go4_1_F DATA FIRST_RESID 493 DATA SEQUENCE FSREEADTLR LKVEELEGER SRLEEEKRML EAQLERRALQ GDYDQSRTKV DATA SEQUENCE LHMSLNPTSV ARQRLREDHS QLQAECERLR GLLRAME 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 493 F HA 0.000 nan 4.527 nan 0.000 0.279 493 F C 0.000 175.800 175.800 -0.000 0.000 0.967 493 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 493 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 494 S N 4.361 120.381 115.700 0.534 0.000 2.272 494 S HA 0.297 4.767 4.470 -0.000 0.000 0.207 494 S C 0.676 175.441 174.600 0.275 0.000 1.336 494 S CA -0.625 57.738 58.200 0.272 0.000 1.259 494 S CB 0.405 63.689 63.200 0.140 0.000 1.130 494 S HN 0.795 nan 8.310 nan 0.000 0.444 495 R N 0.788 121.460 120.500 0.286 0.000 2.328 495 R HA 0.162 4.501 4.340 -0.000 0.000 0.200 495 R C 1.057 177.383 176.300 0.045 0.000 0.983 495 R CA 0.428 56.643 56.100 0.192 0.000 1.062 495 R CB 0.080 30.411 30.300 0.052 0.000 0.956 495 R HN 0.480 nan 8.270 nan 0.000 0.479 496 E N 0.099 120.314 120.200 0.025 0.000 2.340 496 E HA -0.096 4.254 4.350 -0.000 0.000 0.198 496 E C 0.848 177.460 176.600 0.021 0.000 0.961 496 E CA 0.303 56.705 56.400 0.003 0.000 0.905 496 E CB 0.421 30.110 29.700 -0.018 0.000 0.884 496 E HN 0.399 nan 8.360 nan 0.000 0.491 497 E N 0.036 120.259 120.200 0.038 0.000 2.526 497 E HA -0.038 4.311 4.350 -0.000 0.000 0.198 497 E C 1.051 177.671 176.600 0.032 0.000 1.091 497 E CA 0.472 56.892 56.400 0.032 0.000 0.880 497 E CB 0.193 29.915 29.700 0.038 0.000 0.873 497 E HN 0.119 nan 8.360 nan 0.000 0.527 498 A N -0.259 122.584 122.820 0.037 0.000 2.287 498 A HA 0.098 4.417 4.320 -0.000 0.000 0.214 498 A C 1.466 179.064 177.584 0.025 0.000 1.228 498 A CA 0.114 52.172 52.037 0.035 0.000 0.939 498 A CB 0.285 19.316 19.000 0.051 0.000 0.992 498 A HN 0.173 nan 8.150 nan 0.000 0.502 499 D N -0.005 120.407 120.400 0.019 0.000 2.213 499 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 499 D C 2.266 178.570 176.300 0.006 0.000 0.961 499 D CA 1.963 55.968 54.000 0.009 0.000 0.853 499 D CB 0.161 40.961 40.800 -0.001 0.000 0.967 499 D HN 0.477 nan 8.370 nan 0.000 0.496 500 T N -1.642 112.916 114.554 0.007 0.000 2.951 500 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 500 T C 2.115 176.819 174.700 0.007 0.000 1.073 500 T CA 0.549 62.653 62.100 0.005 0.000 1.134 500 T CB -0.392 68.480 68.868 0.006 0.000 0.884 500 T HN 0.115 nan 8.240 nan 0.000 0.479 501 L N 0.099 121.328 121.223 0.010 0.000 2.109 501 L HA 0.118 4.458 4.340 -0.000 0.000 0.207 501 L C 3.084 179.959 176.870 0.008 0.000 1.086 501 L CA 1.021 55.867 54.840 0.010 0.000 0.760 501 L CB -0.433 41.633 42.059 0.013 0.000 0.910 501 L HN 0.183 nan 8.230 nan 0.000 0.437 502 R N 0.078 120.584 120.500 0.009 0.000 2.241 502 R HA -0.089 4.251 4.340 -0.000 0.000 0.224 502 R C 2.067 178.370 176.300 0.005 0.000 1.101 502 R CA 0.957 57.062 56.100 0.008 0.000 0.995 502 R CB -0.219 30.086 30.300 0.008 0.000 0.870 502 R HN 0.355 nan 8.270 nan 0.000 0.463 503 L N -0.112 121.114 121.223 0.004 0.000 2.168 503 L HA 0.032 4.372 4.340 -0.000 0.000 0.203 503 L C 2.432 179.304 176.870 0.003 0.000 1.078 503 L CA 0.799 55.641 54.840 0.003 0.000 0.780 503 L CB -0.334 41.726 42.059 0.002 0.000 0.939 503 L HN 0.046 nan 8.230 nan 0.000 0.451 504 K N 0.499 120.901 120.400 0.004 0.000 2.148 504 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 504 K C 1.935 178.538 176.600 0.003 0.000 1.050 504 K CA 1.011 57.300 56.287 0.003 0.000 0.942 504 K CB 0.158 32.661 32.500 0.004 0.000 0.724 504 K HN 0.061 nan 8.250 nan 0.000 0.446 505 V N 2.424 122.340 119.914 0.004 0.000 2.379 505 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 505 V C 2.197 178.293 176.094 0.003 0.000 1.044 505 V CA 2.145 64.448 62.300 0.004 0.000 1.036 505 V CB -0.510 31.316 31.823 0.005 0.000 0.664 505 V HN 0.540 nan 8.190 nan 0.000 0.453 506 E N 0.376 120.578 120.200 0.003 0.000 2.204 506 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 506 E C 1.838 178.439 176.600 0.002 0.000 0.989 506 E CA 1.463 57.865 56.400 0.002 0.000 0.824 506 E CB -0.276 29.425 29.700 0.002 0.000 0.756 506 E HN 0.700 nan 8.360 nan 0.000 0.477 507 E N 0.834 121.035 120.200 0.002 0.000 2.001 507 E HA -0.161 4.188 4.350 -0.000 0.000 0.195 507 E C 2.127 178.728 176.600 0.001 0.000 1.002 507 E CA 1.089 57.490 56.400 0.001 0.000 0.819 507 E CB -0.067 29.634 29.700 0.001 0.000 0.769 507 E HN 0.190 nan 8.360 nan 0.000 0.454 508 L N 1.530 122.754 121.223 0.002 0.000 2.021 508 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 508 L C 2.212 179.083 176.870 0.001 0.000 1.074 508 L CA 1.845 56.686 54.840 0.002 0.000 0.760 508 L CB -1.357 40.704 42.059 0.002 0.000 0.889 508 L HN 0.259 nan 8.230 nan 0.000 0.433 509 E N -0.595 119.607 120.200 0.002 0.000 2.085 509 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 509 E C 2.172 178.773 176.600 0.001 0.000 0.994 509 E CA 1.101 57.502 56.400 0.002 0.000 0.801 509 E CB -0.331 29.370 29.700 0.002 0.000 0.743 509 E HN 0.597 nan 8.360 nan 0.000 0.453 510 G N 1.216 110.017 108.800 0.001 0.000 2.408 510 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 510 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 510 G C 1.335 176.235 174.900 0.001 0.000 1.150 510 G CA 0.572 45.672 45.100 0.001 0.000 0.776 510 G HN 0.200 nan 8.290 nan 0.000 0.542 511 E N -0.197 120.004 120.200 0.001 0.000 2.028 511 E HA -0.060 4.289 4.350 -0.000 0.000 0.190 511 E C 2.510 179.111 176.600 0.000 0.000 0.984 511 E CA 0.447 56.847 56.400 0.000 0.000 0.800 511 E CB -0.176 29.524 29.700 0.000 0.000 0.758 511 E HN 0.318 nan 8.360 nan 0.000 0.448 512 R N 0.933 121.433 120.500 0.001 0.000 2.117 512 R HA -0.188 4.151 4.340 -0.000 0.000 0.243 512 R C 2.429 178.729 176.300 0.001 0.000 1.143 512 R CA 1.674 57.774 56.100 0.001 0.000 0.968 512 R CB -0.283 30.017 30.300 0.001 0.000 0.863 512 R HN 0.035 nan 8.270 nan 0.000 0.444 513 S N 0.034 115.734 115.700 0.001 0.000 2.356 513 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 513 S C 1.934 176.534 174.600 0.000 0.000 1.032 513 S CA 1.271 59.472 58.200 0.001 0.000 1.005 513 S CB -0.096 63.105 63.200 0.001 0.000 0.867 513 S HN 0.455 nan 8.310 nan 0.000 0.449 514 R N -0.022 120.478 120.500 0.000 0.000 2.075 514 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 514 R C 2.171 178.470 176.300 -0.000 0.000 1.126 514 R CA 1.270 57.370 56.100 -0.000 0.000 0.963 514 R CB -0.566 29.734 30.300 -0.000 0.000 0.858 514 R HN 0.337 nan 8.270 nan 0.000 0.435 515 L N 1.277 122.500 121.223 -0.000 0.000 2.131 515 L HA -0.141 4.198 4.340 -0.000 0.000 0.210 515 L C 2.028 178.898 176.870 -0.000 0.000 1.092 515 L CA 1.669 56.508 54.840 -0.000 0.000 0.759 515 L CB -0.480 41.579 42.059 -0.000 0.000 0.903 515 L HN 0.176 nan 8.230 nan 0.000 0.435 516 E N -0.935 119.265 120.200 0.000 0.000 2.076 516 E HA -0.219 4.130 4.350 -0.000 0.000 0.190 516 E C 2.025 178.625 176.600 0.000 0.000 0.979 516 E CA 0.829 57.229 56.400 0.000 0.000 0.807 516 E CB 0.032 29.732 29.700 0.000 0.000 0.761 516 E HN 0.346 nan 8.360 nan 0.000 0.454 517 E N 1.511 121.710 120.200 -0.000 0.000 2.150 517 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 517 E C 1.553 178.153 176.600 -0.000 0.000 0.985 517 E CA 1.315 57.715 56.400 -0.000 0.000 0.814 517 E CB 0.061 29.761 29.700 -0.000 0.000 0.752 517 E HN 0.244 nan 8.360 nan 0.000 0.466 518 E N 0.296 120.496 120.200 -0.001 0.000 2.028 518 E HA -0.189 4.160 4.350 -0.000 0.000 0.191 518 E C 2.003 178.603 176.600 -0.001 0.000 0.988 518 E CA 1.295 57.694 56.400 -0.001 0.000 0.799 518 E CB -0.186 29.513 29.700 -0.001 0.000 0.755 518 E HN 0.175 nan 8.360 nan 0.000 0.447 519 K N 1.039 121.438 120.400 -0.001 0.000 2.074 519 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 519 K C 2.221 178.821 176.600 -0.000 0.000 1.048 519 K CA 1.361 57.648 56.287 -0.001 0.000 0.926 519 K CB 0.021 32.521 32.500 -0.000 0.000 0.713 519 K HN -0.137 nan 8.250 nan 0.000 0.444 520 R N 0.530 121.030 120.500 -0.000 0.000 2.080 520 R HA -0.035 4.305 4.340 -0.000 0.000 0.236 520 R C 2.312 178.612 176.300 -0.000 0.000 1.137 520 R CA 2.217 58.317 56.100 0.000 0.000 0.943 520 R CB -0.287 30.013 30.300 0.000 0.000 0.846 520 R HN 0.280 nan 8.270 nan 0.000 0.431 521 M N -0.353 119.246 119.600 -0.001 0.000 2.108 521 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 521 M C 1.813 178.112 176.300 -0.001 0.000 1.066 521 M CA 1.362 56.661 55.300 -0.001 0.000 1.107 521 M CB -0.387 32.212 32.600 -0.001 0.000 1.356 521 M HN 0.100 nan 8.290 nan 0.000 0.406 522 L N 0.398 121.620 121.223 -0.002 0.000 2.046 522 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 522 L C 2.270 179.139 176.870 -0.001 0.000 1.077 522 L CA 1.854 56.692 54.840 -0.002 0.000 0.747 522 L CB -0.973 41.085 42.059 -0.002 0.000 0.896 522 L HN 0.304 nan 8.230 nan 0.000 0.432 523 E N -0.843 119.357 120.200 -0.000 0.000 2.110 523 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 523 E C 2.257 178.858 176.600 0.001 0.000 0.988 523 E CA 1.052 57.453 56.400 0.001 0.000 0.804 523 E CB -0.202 29.499 29.700 0.001 0.000 0.745 523 E HN 0.499 nan 8.360 nan 0.000 0.458 524 A N 1.179 124.000 122.820 0.001 0.000 1.933 524 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 524 A C 2.044 179.629 177.584 0.001 0.000 1.175 524 A CA 1.362 53.400 52.037 0.001 0.000 0.628 524 A CB -0.373 18.627 19.000 0.001 0.000 0.814 524 A HN 0.182 nan 8.150 nan 0.000 0.444 525 Q N -0.543 119.257 119.800 -0.000 0.000 2.046 525 Q HA -0.083 4.256 4.340 -0.000 0.000 0.200 525 Q C 2.121 178.121 176.000 -0.000 0.000 0.975 525 Q CA 1.452 57.255 55.803 -0.001 0.000 0.836 525 Q CB -0.313 28.424 28.738 -0.003 0.000 0.896 525 Q HN 0.670 nan 8.270 nan 0.000 0.428 526 L N 0.455 121.678 121.223 0.000 0.000 2.046 526 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 526 L C 2.486 179.360 176.870 0.006 0.000 1.077 526 L CA 1.252 56.093 54.840 0.002 0.000 0.747 526 L CB -0.296 41.764 42.059 0.002 0.000 0.896 526 L HN 0.246 nan 8.230 nan 0.000 0.432 527 E N 0.603 120.806 120.200 0.006 0.000 2.072 527 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 527 E C 2.242 178.847 176.600 0.008 0.000 0.985 527 E CA 1.214 57.618 56.400 0.007 0.000 0.801 527 E CB -0.079 29.624 29.700 0.006 0.000 0.750 527 E HN 0.221 nan 8.360 nan 0.000 0.452 528 R N 0.057 120.561 120.500 0.006 0.000 2.081 528 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 528 R C 2.387 178.693 176.300 0.010 0.000 1.131 528 R CA 1.608 57.712 56.100 0.007 0.000 0.960 528 R CB -0.120 30.183 30.300 0.005 0.000 0.856 528 R HN 0.093 nan 8.270 nan 0.000 0.436 529 R N -0.118 120.388 120.500 0.009 0.000 2.096 529 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 529 R C 2.336 178.650 176.300 0.024 0.000 1.127 529 R CA 1.337 57.445 56.100 0.013 0.000 0.968 529 R CB -0.302 30.001 30.300 0.005 0.000 0.861 529 R HN 0.300 nan 8.270 nan 0.000 0.440 530 A N 0.932 123.765 122.820 0.023 0.000 1.877 530 A HA -0.136 4.183 4.320 -0.000 0.000 0.216 530 A C 1.923 179.524 177.584 0.029 0.000 1.186 530 A CA 1.086 53.142 52.037 0.031 0.000 0.620 530 A CB -0.363 18.651 19.000 0.024 0.000 0.822 530 A HN 0.105 nan 8.150 nan 0.000 0.443 531 L N -0.015 121.220 121.223 0.020 0.000 2.191 531 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 531 L C 2.405 179.286 176.870 0.019 0.000 1.103 531 L CA 1.691 56.541 54.840 0.016 0.000 0.769 531 L CB -0.945 41.121 42.059 0.012 0.000 0.908 531 L HN 0.504 nan 8.230 nan 0.000 0.438 532 Q N -1.306 118.507 119.800 0.023 0.000 2.451 532 Q HA 0.158 4.498 4.340 -0.000 0.000 0.206 532 Q C 1.282 177.305 176.000 0.039 0.000 0.947 532 Q CA 0.634 56.453 55.803 0.025 0.000 0.937 532 Q CB 0.227 28.979 28.738 0.023 0.000 1.025 532 Q HN 0.582 nan 8.270 nan 0.000 0.511 533 G N 1.334 110.165 108.800 0.052 0.000 2.168 533 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.197 533 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.197 533 G C -0.285 174.720 174.900 0.174 0.000 0.997 533 G CA -0.113 45.033 45.100 0.077 0.000 0.658 533 G HN 0.321 nan 8.290 nan 0.000 0.513 534 D N 0.489 120.973 120.400 0.140 0.000 2.400 534 D HA 0.521 5.161 4.640 -0.000 0.000 0.238 534 D C 0.484 176.937 176.300 0.254 0.000 1.157 534 D CA 0.897 54.985 54.000 0.147 0.000 0.889 534 D CB 0.177 41.002 40.800 0.041 0.000 1.199 534 D HN 0.771 nan 8.370 nan 0.000 0.436 535 Y N -1.098 119.198 120.300 -0.007 0.000 2.750 535 Y HA 0.340 4.890 4.550 -0.001 0.000 0.335 535 Y C -1.444 174.453 175.900 -0.006 0.000 1.252 535 Y CA -1.357 56.739 58.100 -0.006 0.000 1.064 535 Y CB 0.830 39.286 38.460 -0.007 0.000 1.321 535 Y HN 0.135 nan 8.280 nan 0.000 0.451 536 D N 1.152 121.566 120.400 0.024 0.000 2.373 536 D HA 0.206 4.846 4.640 -0.000 0.000 0.227 536 D C 0.094 176.394 176.300 -0.000 0.000 1.091 536 D CA -0.199 53.763 54.000 -0.064 0.000 0.840 536 D CB 1.859 42.662 40.800 0.004 0.000 1.060 536 D HN 0.750 nan 8.370 nan 0.000 0.502 537 Q N 1.528 121.243 119.800 -0.141 0.000 2.368 537 Q HA -0.141 4.199 4.340 -0.000 0.000 0.210 537 Q C 1.775 177.809 176.000 0.057 0.000 0.982 537 Q CA 1.378 57.186 55.803 0.007 0.000 0.884 537 Q CB 0.100 28.794 28.738 -0.074 0.000 0.933 537 Q HN 0.596 nan 8.270 nan 0.000 0.460 538 S N -0.039 115.677 115.700 0.025 0.000 2.436 538 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 538 S C 1.613 176.238 174.600 0.041 0.000 1.014 538 S CA 0.268 58.484 58.200 0.027 0.000 0.950 538 S CB 0.176 63.381 63.200 0.009 0.000 0.784 538 S HN 0.293 nan 8.310 nan 0.000 0.504 539 R N 0.346 120.881 120.500 0.058 0.000 2.437 539 R HA 0.313 4.653 4.340 -0.000 0.000 0.257 539 R C -0.448 175.896 176.300 0.074 0.000 0.927 539 R CA 0.199 56.333 56.100 0.056 0.000 1.078 539 R CB 0.846 31.173 30.300 0.046 0.000 1.161 539 R HN 0.296 nan 8.270 nan 0.000 0.529 540 T N 1.287 115.916 114.554 0.126 0.000 2.916 540 T HA 0.341 4.691 4.350 -0.000 0.000 0.305 540 T C -1.111 173.665 174.700 0.126 0.000 1.119 540 T CA -0.954 61.215 62.100 0.115 0.000 1.008 540 T CB 2.660 71.617 68.868 0.149 0.000 1.129 540 T HN 0.084 nan 8.240 nan 0.000 0.480 541 K N -0.099 120.300 120.400 -0.002 0.000 2.480 541 K HA 0.861 5.180 4.320 -0.000 0.000 0.258 541 K C -1.632 174.882 176.600 -0.144 0.000 0.990 541 K CA -1.010 55.262 56.287 -0.026 0.000 0.857 541 K CB 1.785 34.291 32.500 0.011 0.000 1.384 541 K HN 0.298 nan 8.250 nan 0.000 0.446 542 V N 2.472 122.297 119.914 -0.148 0.000 2.417 542 V HA 0.445 4.564 4.120 -0.000 0.000 0.291 542 V C -0.433 175.613 176.094 -0.080 0.000 1.024 542 V CA -0.811 61.390 62.300 -0.164 0.000 0.861 542 V CB 1.027 32.717 31.823 -0.222 0.000 0.985 542 V HN 0.607 nan 8.190 nan 0.000 0.436 543 L N 4.836 126.034 121.223 -0.042 0.000 2.301 543 L HA 0.837 5.177 4.340 -0.000 0.000 0.264 543 L C -0.372 176.566 176.870 0.114 0.000 1.016 543 L CA -0.700 54.161 54.840 0.035 0.000 0.821 543 L CB 2.243 44.321 42.059 0.031 0.000 1.346 543 L HN 1.001 nan 8.230 nan 0.000 0.429 544 H N -1.032 118.024 119.070 -0.023 0.000 2.932 544 H HA 0.506 5.062 4.556 -0.000 0.000 0.307 544 H C -1.570 173.750 175.328 -0.013 0.000 1.391 544 H CA -1.220 54.816 56.048 -0.019 0.000 1.130 544 H CB 1.379 31.130 29.762 -0.018 0.000 1.836 544 H HN 0.379 nan 8.280 nan 0.000 0.522 545 M N 1.834 121.310 119.600 -0.206 0.000 2.180 545 M HA 0.175 4.655 4.480 -0.000 0.000 0.358 545 M C 0.786 176.746 176.300 -0.567 0.000 1.233 545 M CA -0.386 54.748 55.300 -0.275 0.000 1.114 545 M CB 1.644 34.157 32.600 -0.144 0.000 1.594 545 M HN 0.726 nan 8.290 nan 0.000 0.467 546 S N 2.748 118.222 115.700 -0.377 0.000 2.370 546 S HA -0.031 4.438 4.470 -0.000 0.000 0.226 546 S C 0.743 175.212 174.600 -0.218 0.000 1.033 546 S CA 1.037 59.056 58.200 -0.301 0.000 1.011 546 S CB -0.196 62.930 63.200 -0.123 0.000 0.852 546 S HN 0.569 nan 8.310 nan 0.000 0.457 547 L N 2.867 123.997 121.223 -0.156 0.000 2.272 547 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 547 L C -0.399 176.411 176.870 -0.099 0.000 1.032 547 L CA -0.645 54.138 54.840 -0.096 0.000 0.810 547 L CB 0.834 42.857 42.059 -0.060 0.000 1.205 547 L HN 0.344 nan 8.230 nan 0.000 0.422 548 N N 2.150 120.806 118.700 -0.074 0.000 2.732 548 N HA 0.502 5.241 4.740 -0.000 0.000 0.259 548 N C -2.612 172.887 175.510 -0.019 0.000 1.402 548 N CA -1.610 51.410 53.050 -0.050 0.000 0.829 548 N CB 1.237 39.691 38.487 -0.055 0.000 1.495 548 N HN -0.042 nan 8.380 nan 0.000 0.511 549 P HA -0.121 nan 4.420 nan 0.000 0.216 549 P C 0.718 178.021 177.300 0.006 0.000 1.150 549 P CA 1.672 64.772 63.100 -0.001 0.000 0.843 549 P CB 0.074 31.776 31.700 0.002 0.000 0.787 550 T N -0.800 113.762 114.554 0.015 0.000 2.770 550 T HA -0.119 4.231 4.350 -0.000 0.000 0.263 550 T C 2.014 176.726 174.700 0.019 0.000 1.039 550 T CA 1.872 63.984 62.100 0.021 0.000 1.142 550 T CB -0.872 68.016 68.868 0.034 0.000 0.868 550 T HN 0.256 nan 8.240 nan 0.000 0.435 551 S N 1.256 116.968 115.700 0.019 0.000 2.399 551 S HA -0.072 4.397 4.470 -0.000 0.000 0.231 551 S C 2.158 176.761 174.600 0.006 0.000 1.022 551 S CA 0.828 59.037 58.200 0.015 0.000 0.983 551 S CB -0.900 62.304 63.200 0.007 0.000 0.803 551 S HN 0.264 nan 8.310 nan 0.000 0.480 552 V N 2.593 122.507 119.914 -0.000 0.000 2.261 552 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 552 V C 3.193 179.290 176.094 0.004 0.000 1.047 552 V CA 1.786 64.086 62.300 -0.001 0.000 1.015 552 V CB -1.494 30.326 31.823 -0.005 0.000 0.642 552 V HN 0.675 nan 8.190 nan 0.000 0.446 553 A N -0.264 122.559 122.820 0.006 0.000 1.933 553 A HA -0.199 4.120 4.320 -0.000 0.000 0.218 553 A C 2.345 179.935 177.584 0.010 0.000 1.175 553 A CA 1.492 53.534 52.037 0.008 0.000 0.628 553 A CB -0.447 18.558 19.000 0.008 0.000 0.814 553 A HN 0.437 nan 8.150 nan 0.000 0.444 554 R N -0.814 119.692 120.500 0.011 0.000 2.073 554 R HA -0.156 4.183 4.340 -0.000 0.000 0.234 554 R C 2.362 178.670 176.300 0.013 0.000 1.134 554 R CA 1.693 57.800 56.100 0.011 0.000 0.952 554 R CB -0.682 29.626 30.300 0.013 0.000 0.850 554 R HN 0.690 nan 8.270 nan 0.000 0.433 555 Q N 1.348 121.155 119.800 0.012 0.000 2.096 555 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 555 Q C 1.986 177.996 176.000 0.017 0.000 0.982 555 Q CA 1.766 57.577 55.803 0.014 0.000 0.850 555 Q CB -0.150 28.593 28.738 0.009 0.000 0.901 555 Q HN 0.216 nan 8.270 nan 0.000 0.422 556 R N -0.544 119.965 120.500 0.015 0.000 2.120 556 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 556 R C 2.357 178.672 176.300 0.025 0.000 1.123 556 R CA 1.303 57.413 56.100 0.017 0.000 0.975 556 R CB -0.323 29.984 30.300 0.012 0.000 0.866 556 R HN 0.320 nan 8.270 nan 0.000 0.446 557 L N 0.103 121.341 121.223 0.025 0.000 2.056 557 L HA -0.147 4.192 4.340 -0.000 0.000 0.207 557 L C 2.539 179.441 176.870 0.054 0.000 1.078 557 L CA 1.317 56.178 54.840 0.034 0.000 0.749 557 L CB -0.333 41.738 42.059 0.020 0.000 0.901 557 L HN 0.184 nan 8.230 nan 0.000 0.433 558 R N 0.102 120.629 120.500 0.044 0.000 2.096 558 R HA -0.170 4.169 4.340 -0.000 0.000 0.235 558 R C 2.036 178.382 176.300 0.076 0.000 1.127 558 R CA 1.343 57.480 56.100 0.061 0.000 0.968 558 R CB -0.200 30.123 30.300 0.038 0.000 0.861 558 R HN 0.468 nan 8.270 nan 0.000 0.440 559 E N 0.161 120.390 120.200 0.049 0.000 2.208 559 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 559 E C 1.187 177.808 176.600 0.035 0.000 0.988 559 E CA 0.813 57.234 56.400 0.036 0.000 0.828 559 E CB 0.110 29.823 29.700 0.021 0.000 0.763 559 E HN 0.280 nan 8.360 nan 0.000 0.478 560 D N -0.351 120.078 120.400 0.048 0.000 2.149 560 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 560 D C 1.708 178.037 176.300 0.048 0.000 0.972 560 D CA 0.917 54.941 54.000 0.040 0.000 0.835 560 D CB -0.195 40.631 40.800 0.045 0.000 0.966 560 D HN 0.252 nan 8.370 nan 0.000 0.476 561 H N 0.192 119.263 119.070 0.002 0.000 2.436 561 H HA 0.097 4.654 4.556 0.000 0.000 0.294 561 H C 1.538 176.867 175.328 0.002 0.000 1.048 561 H CA 0.973 57.023 56.048 0.002 0.000 1.353 561 H CB 0.512 30.275 29.762 0.002 0.000 1.414 561 H HN -0.042 nan 8.280 nan 0.000 0.536 562 S N 0.275 115.965 115.700 -0.017 0.000 2.406 562 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 562 S C 2.066 176.618 174.600 -0.081 0.000 1.020 562 S CA 0.852 59.022 58.200 -0.050 0.000 0.965 562 S CB -0.020 63.191 63.200 0.018 0.000 0.798 562 S HN 0.540 nan 8.310 nan 0.000 0.488 563 Q N 0.421 120.186 119.800 -0.058 0.000 2.172 563 Q HA -0.016 4.323 4.340 -0.000 0.000 0.200 563 Q C 2.135 178.089 176.000 -0.077 0.000 0.964 563 Q CA 0.785 56.558 55.803 -0.050 0.000 0.855 563 Q CB -0.113 28.610 28.738 -0.026 0.000 0.918 563 Q HN 0.374 nan 8.270 nan 0.000 0.444 564 L N 0.810 121.961 121.223 -0.121 0.000 2.027 564 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 564 L C 2.023 178.796 176.870 -0.161 0.000 1.074 564 L CA 1.862 56.621 54.840 -0.135 0.000 0.745 564 L CB -0.837 41.127 42.059 -0.159 0.000 0.898 564 L HN 0.396 nan 8.230 nan 0.000 0.433 565 Q N -0.463 119.188 119.800 -0.248 0.000 2.124 565 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 565 Q C 2.243 178.185 176.000 -0.096 0.000 0.977 565 Q CA 1.746 57.440 55.803 -0.182 0.000 0.850 565 Q CB -0.147 28.474 28.738 -0.195 0.000 0.901 565 Q HN 0.657 nan 8.270 nan 0.000 0.429 566 A N 1.533 124.303 122.820 -0.083 0.000 1.851 566 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 566 A C 1.975 179.535 177.584 -0.041 0.000 1.195 566 A CA 1.522 53.529 52.037 -0.049 0.000 0.622 566 A CB -0.473 18.503 19.000 -0.040 0.000 0.831 566 A HN 0.233 nan 8.150 nan 0.000 0.444 567 E N -0.290 119.885 120.200 -0.043 0.000 2.058 567 E HA -0.213 4.136 4.350 -0.000 0.000 0.194 567 E C 2.257 178.839 176.600 -0.030 0.000 0.997 567 E CA 1.433 57.814 56.400 -0.032 0.000 0.801 567 E CB -0.965 28.716 29.700 -0.031 0.000 0.746 567 E HN 0.642 nan 8.360 nan 0.000 0.450 568 C N 1.005 120.282 119.300 -0.039 0.000 2.413 568 C HA -0.128 4.332 4.460 -0.000 0.000 0.276 568 C C 2.723 177.698 174.990 -0.024 0.000 1.248 568 C CA 0.897 59.896 59.018 -0.031 0.000 1.742 568 C CB -0.805 26.912 27.740 -0.039 0.000 2.017 568 C HN 0.531 nan 8.230 nan 0.000 0.481 569 E N 0.401 120.585 120.200 -0.027 0.000 2.106 569 E HA -0.213 4.136 4.350 -0.000 0.000 0.192 569 E C 2.464 179.055 176.600 -0.015 0.000 0.984 569 E CA 0.829 57.218 56.400 -0.019 0.000 0.806 569 E CB -0.177 29.511 29.700 -0.020 0.000 0.750 569 E HN 0.569 nan 8.360 nan 0.000 0.458 570 R N 0.431 120.921 120.500 -0.017 0.000 2.062 570 R HA -0.164 4.176 4.340 -0.000 0.000 0.231 570 R C 2.535 178.828 176.300 -0.011 0.000 1.136 570 R CA 1.370 57.462 56.100 -0.013 0.000 0.948 570 R CB -0.499 29.793 30.300 -0.014 0.000 0.845 570 R HN 0.245 nan 8.270 nan 0.000 0.430 571 L N 1.592 122.808 121.223 -0.012 0.000 2.043 571 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 571 L C 2.523 179.388 176.870 -0.009 0.000 1.075 571 L CA 1.997 56.831 54.840 -0.010 0.000 0.752 571 L CB -0.662 41.391 42.059 -0.011 0.000 0.891 571 L HN 0.173 nan 8.230 nan 0.000 0.432 572 R N -0.278 120.217 120.500 -0.009 0.000 2.096 572 R HA -0.124 4.216 4.340 -0.000 0.000 0.240 572 R C 2.206 178.502 176.300 -0.006 0.000 1.139 572 R CA 1.805 57.900 56.100 -0.008 0.000 0.952 572 R CB -1.203 29.092 30.300 -0.008 0.000 0.854 572 R HN 0.521 nan 8.270 nan 0.000 0.436 573 G N 0.238 109.034 108.800 -0.006 0.000 2.404 573 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 573 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 573 G C 1.416 176.313 174.900 -0.004 0.000 1.174 573 G CA 0.870 45.967 45.100 -0.005 0.000 0.780 573 G HN 0.263 nan 8.290 nan 0.000 0.537 574 L N 0.117 121.337 121.223 -0.005 0.000 1.956 574 L HA -0.147 4.193 4.340 -0.000 0.000 0.216 574 L C 2.968 179.836 176.870 -0.004 0.000 1.073 574 L CA 1.172 56.009 54.840 -0.004 0.000 0.762 574 L CB -0.888 41.168 42.059 -0.005 0.000 0.889 574 L HN 0.168 nan 8.230 nan 0.000 0.433 575 L N -0.583 120.638 121.223 -0.004 0.000 2.089 575 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 575 L C 2.876 179.744 176.870 -0.003 0.000 1.079 575 L CA 1.455 56.293 54.840 -0.003 0.000 0.758 575 L CB -0.595 41.462 42.059 -0.003 0.000 0.891 575 L HN 0.318 nan 8.230 nan 0.000 0.433 576 R N 0.061 120.559 120.500 -0.003 0.000 2.062 576 R HA -0.108 4.231 4.340 -0.000 0.000 0.229 576 R C 2.418 178.717 176.300 -0.002 0.000 1.128 576 R CA 1.259 57.357 56.100 -0.002 0.000 0.960 576 R CB -0.224 30.075 30.300 -0.002 0.000 0.855 576 R HN 0.312 nan 8.270 nan 0.000 0.432 577 A N 1.038 123.856 122.820 -0.002 0.000 1.902 577 A HA -0.114 4.205 4.320 -0.000 0.000 0.217 577 A C 1.567 179.150 177.584 -0.002 0.000 1.181 577 A CA 0.868 52.904 52.037 -0.002 0.000 0.623 577 A CB -0.396 18.603 19.000 -0.002 0.000 0.818 577 A HN 0.424 nan 8.150 nan 0.000 0.443 578 M N 1.564 121.162 119.600 -0.002 0.000 3.070 578 M HA 0.114 4.593 4.480 -0.000 0.000 0.275 578 M C -0.460 175.839 176.300 -0.002 0.000 1.510 578 M CA 0.345 55.644 55.300 -0.002 0.000 1.608 578 M CB -1.040 31.558 32.600 -0.002 0.000 1.266 578 M HN 0.561 nan 8.290 nan 0.000 0.514 579 E N 0.000 120.199 120.200 -0.001 0.000 2.725 579 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 579 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 579 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 579 E HN 0.000 nan 8.360 nan 0.000 0.440