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 1z0k_1_D DATA FIRST_RESID 441 DATA SEQUENCE EGWLPLSGGQ GQSEDSDPLL QQIHNITSFI RQAKAAGRMD EVRTLQENLR DATA SEQUENCE QLQDEYDQQQ T 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 441 E HA 0.000 nan 4.350 nan 0.000 0.291 441 E C 0.000 176.644 176.600 0.073 0.000 1.382 441 E CA 0.000 56.424 56.400 0.040 0.000 0.976 441 E CB 0.000 29.713 29.700 0.021 0.000 0.812 442 G N 0.082 108.928 108.800 0.077 0.000 2.441 442 G HA2 0.453 4.422 3.960 0.015 0.000 0.243 442 G HA3 0.453 4.422 3.960 0.015 0.000 0.243 442 G C -0.392 174.624 174.900 0.192 0.000 1.281 442 G CA 0.043 45.201 45.100 0.096 0.000 0.854 442 G HN 0.628 nan 8.290 nan 0.000 0.560 443 W N 2.502 123.778 121.300 -0.039 0.000 3.097 443 W HA 0.638 5.307 4.660 0.015 0.000 0.335 443 W C -1.778 174.696 176.519 -0.075 0.000 1.114 443 W CA -1.024 56.291 57.345 -0.049 0.000 1.231 443 W CB 1.442 30.875 29.460 -0.044 0.000 1.388 443 W HN 0.405 nan 8.180 nan 0.000 0.485 444 L N 7.561 128.293 121.223 -0.819 0.000 2.406 444 L HA 0.482 4.831 4.340 0.015 0.000 0.272 444 L C -1.924 174.184 176.870 -1.270 0.000 0.980 444 L CA -1.912 52.389 54.840 -0.899 0.000 0.831 444 L CB 1.940 43.728 42.059 -0.451 0.000 1.253 444 L HN 0.245 nan 8.230 nan 0.000 0.406 445 P HA 0.090 nan 4.420 nan 0.000 0.270 445 P C -0.381 176.653 177.300 -0.443 0.000 1.227 445 P CA -0.329 62.224 63.100 -0.911 0.000 0.788 445 P CB 0.507 31.626 31.700 -0.968 0.000 0.926 446 L N 0.657 121.777 121.223 -0.173 0.000 2.483 446 L HA -0.034 4.315 4.340 0.015 0.000 0.276 446 L C 1.643 178.485 176.870 -0.048 0.000 1.213 446 L CA 0.330 55.124 54.840 -0.077 0.000 0.843 446 L CB 0.100 42.163 42.059 0.007 0.000 1.107 446 L HN 0.456 nan 8.230 nan 0.000 0.487 447 S N 1.307 116.979 115.700 -0.046 0.000 2.423 447 S HA -0.044 4.435 4.470 0.015 0.000 0.231 447 S C 0.917 175.529 174.600 0.020 0.000 1.014 447 S CA 1.034 59.224 58.200 -0.017 0.000 0.965 447 S CB 0.013 63.196 63.200 -0.027 0.000 0.785 447 S HN 0.873 nan 8.310 nan 0.000 0.495 448 G N -0.051 108.762 108.800 0.021 0.000 4.519 448 G HA2 0.522 4.491 3.960 0.015 0.000 0.336 448 G HA3 0.522 4.491 3.960 0.015 0.000 0.336 448 G C 0.327 175.251 174.900 0.040 0.000 1.491 448 G CA -0.111 45.007 45.100 0.029 0.000 1.008 448 G HN 0.355 nan 8.290 nan 0.000 0.515 449 G N -1.235 107.606 108.800 0.068 0.000 2.958 449 G HA2 0.483 4.452 3.960 0.015 0.000 0.225 449 G HA3 0.483 4.452 3.960 0.015 0.000 0.225 449 G C 0.395 175.331 174.900 0.060 0.000 1.036 449 G CA 0.850 45.996 45.100 0.077 0.000 0.880 449 G HN 0.914 nan 8.290 nan 0.000 0.557 450 Q N 0.696 120.526 119.800 0.051 0.000 2.331 450 Q HA 0.685 5.034 4.340 0.015 0.000 0.267 450 Q C 0.437 176.439 176.000 0.003 0.000 1.006 450 Q CA -0.557 55.246 55.803 -0.001 0.000 0.818 450 Q CB 0.848 29.551 28.738 -0.059 0.000 1.276 450 Q HN 1.044 nan 8.270 nan 0.000 0.450 451 G N 0.752 109.546 108.800 -0.011 0.000 2.227 451 G HA2 0.288 4.257 3.960 0.015 0.000 0.250 451 G HA3 0.288 4.257 3.960 0.015 0.000 0.250 451 G C 1.041 175.946 174.900 0.007 0.000 0.910 451 G CA 0.673 45.769 45.100 -0.006 0.000 0.922 451 G HN 1.537 nan 8.290 nan 0.000 0.385 452 Q N 1.610 121.414 119.800 0.006 0.000 2.224 452 Q HA 0.104 4.453 4.340 0.015 0.000 0.203 452 Q C 2.077 178.083 176.000 0.010 0.000 0.970 452 Q CA 1.496 57.304 55.803 0.009 0.000 0.865 452 Q CB -0.594 28.148 28.738 0.007 0.000 0.922 452 Q HN 1.523 nan 8.270 nan 0.000 0.445 453 S N 0.131 115.837 115.700 0.010 0.000 2.562 453 S HA 0.318 4.798 4.470 0.015 0.000 0.281 453 S C -0.250 174.364 174.600 0.023 0.000 1.333 453 S CA -0.346 57.862 58.200 0.014 0.000 1.052 453 S CB 1.181 64.388 63.200 0.011 0.000 0.884 453 S HN 0.585 nan 8.310 nan 0.000 0.506 454 E N 1.414 121.626 120.200 0.021 0.000 2.145 454 E HA 0.097 4.456 4.350 0.015 0.000 0.262 454 E C -1.034 175.579 176.600 0.022 0.000 0.883 454 E CA -0.602 55.809 56.400 0.020 0.000 0.748 454 E CB 0.824 30.530 29.700 0.010 0.000 1.140 454 E HN 0.749 nan 8.360 nan 0.000 0.417 455 D N 3.338 123.755 120.400 0.028 0.000 2.493 455 D HA -0.020 4.629 4.640 0.015 0.000 0.240 455 D C 1.137 177.441 176.300 0.006 0.000 1.142 455 D CA 0.701 54.715 54.000 0.023 0.000 0.872 455 D CB 1.435 42.235 40.800 0.001 0.000 1.173 455 D HN 0.728 nan 8.370 nan 0.000 0.467 456 S N 3.582 119.292 115.700 0.016 0.000 2.402 456 S HA -0.184 4.295 4.470 0.015 0.000 0.233 456 S C 0.995 175.602 174.600 0.012 0.000 1.030 456 S CA 1.037 59.245 58.200 0.014 0.000 1.003 456 S CB 0.015 63.226 63.200 0.018 0.000 0.813 456 S HN 0.574 nan 8.310 nan 0.000 0.477 457 D N 1.010 121.419 120.400 0.015 0.000 2.339 457 D HA 0.319 4.968 4.640 0.015 0.000 0.241 457 D C -1.975 174.315 176.300 -0.016 0.000 1.183 457 D CA -2.257 51.756 54.000 0.022 0.000 0.859 457 D CB 1.537 42.380 40.800 0.071 0.000 1.067 457 D HN 0.020 nan 8.370 nan 0.000 0.484 458 P HA -0.078 nan 4.420 nan 0.000 0.221 458 P C 1.482 178.751 177.300 -0.052 0.000 1.150 458 P CA 0.095 63.177 63.100 -0.030 0.000 0.800 458 P CB 0.376 32.070 31.700 -0.011 0.000 0.787 459 L N -0.678 120.531 121.223 -0.024 0.000 2.056 459 L HA -0.060 4.289 4.340 0.015 0.000 0.207 459 L C 2.062 178.835 176.870 -0.162 0.000 1.078 459 L CA 1.663 56.484 54.840 -0.030 0.000 0.749 459 L CB -1.576 40.532 42.059 0.081 0.000 0.901 459 L HN -0.128 nan 8.230 nan 0.000 0.433 460 L N -0.580 120.512 121.223 -0.218 0.000 2.093 460 L HA -0.171 4.178 4.340 0.015 0.000 0.208 460 L C 2.501 178.939 176.870 -0.720 0.000 1.085 460 L CA 1.777 56.302 54.840 -0.526 0.000 0.755 460 L CB -0.906 40.912 42.059 -0.403 0.000 0.904 460 L HN 0.444 nan 8.230 nan 0.000 0.435 461 Q N -0.570 118.979 119.800 -0.418 0.000 2.084 461 Q HA -0.267 4.082 4.340 0.015 0.000 0.202 461 Q C 2.288 178.136 176.000 -0.254 0.000 0.978 461 Q CA 2.031 57.647 55.803 -0.311 0.000 0.844 461 Q CB -0.369 28.299 28.738 -0.117 0.000 0.898 461 Q HN 0.581 nan 8.270 nan 0.000 0.426 462 Q N -0.150 119.526 119.800 -0.205 0.000 2.119 462 Q HA -0.037 4.312 4.340 0.015 0.000 0.201 462 Q C 1.890 177.773 176.000 -0.195 0.000 0.972 462 Q CA 1.554 57.261 55.803 -0.159 0.000 0.847 462 Q CB -0.335 28.348 28.738 -0.093 0.000 0.903 462 Q HN 0.584 nan 8.270 nan 0.000 0.433 463 I N -0.346 120.076 120.570 -0.246 0.000 2.163 463 I HA -0.351 3.829 4.170 0.015 0.000 0.243 463 I C 1.981 178.017 176.117 -0.135 0.000 1.085 463 I CA 1.713 62.885 61.300 -0.214 0.000 1.347 463 I CB -0.318 37.506 38.000 -0.294 0.000 1.044 463 I HN 0.403 nan 8.210 nan 0.000 0.408 464 H N 0.167 119.126 119.070 -0.186 0.000 2.353 464 H HA -0.136 4.424 4.556 0.006 0.000 0.300 464 H C 2.047 177.224 175.328 -0.252 0.000 1.090 464 H CA 1.187 57.128 56.048 -0.178 0.000 1.327 464 H CB -0.087 29.590 29.762 -0.142 0.000 1.383 464 H HN 0.361 nan 8.280 nan 0.000 0.508 465 N N 0.848 119.419 118.700 -0.214 0.000 2.084 465 N HA -0.132 4.617 4.740 0.015 0.000 0.190 465 N C 1.869 176.778 175.510 -1.003 0.000 1.030 465 N CA 0.880 53.589 53.050 -0.569 0.000 0.849 465 N CB -0.185 37.996 38.487 -0.509 0.000 1.012 465 N HN 0.284 nan 8.380 nan 0.000 0.423 466 I N 1.275 121.483 120.570 -0.603 0.000 2.286 466 I HA -0.154 4.025 4.170 0.015 0.000 0.248 466 I C 1.835 177.857 176.117 -0.157 0.000 1.115 466 I CA 1.141 62.228 61.300 -0.355 0.000 1.392 466 I CB -1.478 36.467 38.000 -0.092 0.000 1.065 466 I HN 0.123 nan 8.210 nan 0.000 0.418 467 T N 0.067 114.541 114.554 -0.134 0.000 2.746 467 T HA -0.158 4.201 4.350 0.015 0.000 0.267 467 T C 2.155 176.842 174.700 -0.021 0.000 1.039 467 T CA 1.856 63.930 62.100 -0.044 0.000 1.142 467 T CB -0.190 68.660 68.868 -0.029 0.000 0.866 467 T HN 0.307 nan 8.240 nan 0.000 0.444 468 S N 0.445 116.093 115.700 -0.087 0.000 2.368 468 S HA -0.087 4.393 4.470 0.015 0.000 0.225 468 S C 1.730 176.443 174.600 0.188 0.000 1.030 468 S CA 0.908 59.108 58.200 -0.001 0.000 0.999 468 S CB -0.519 62.647 63.200 -0.057 0.000 0.844 468 S HN 0.366 nan 8.310 nan 0.000 0.459 469 F N 1.651 121.658 119.950 0.094 0.000 2.161 469 F HA 0.038 4.577 4.527 0.019 0.000 0.300 469 F C 2.125 178.062 175.800 0.228 0.000 1.089 469 F CA 0.083 58.184 58.000 0.168 0.000 1.282 469 F CB -1.132 37.949 39.000 0.136 0.000 1.010 469 F HN 0.248 nan 8.300 nan 0.000 0.485 470 I N -0.264 120.490 120.570 0.307 0.000 2.202 470 I HA -0.272 3.907 4.170 0.015 0.000 0.242 470 I C 2.757 178.958 176.117 0.140 0.000 1.091 470 I CA 1.204 62.617 61.300 0.188 0.000 1.368 470 I CB -0.397 37.668 38.000 0.108 0.000 1.058 470 I HN 0.022 nan 8.210 nan 0.000 0.410 471 R N 0.937 121.514 120.500 0.128 0.000 2.096 471 R HA -0.222 4.127 4.340 0.015 0.000 0.235 471 R C 2.171 178.545 176.300 0.124 0.000 1.127 471 R CA 1.666 57.823 56.100 0.095 0.000 0.968 471 R CB -0.136 30.209 30.300 0.075 0.000 0.861 471 R HN 0.452 nan 8.270 nan 0.000 0.440 472 Q N -0.309 119.623 119.800 0.219 0.000 2.079 472 Q HA -0.063 4.286 4.340 0.015 0.000 0.200 472 Q C 2.199 178.331 176.000 0.220 0.000 0.974 472 Q CA 1.496 57.476 55.803 0.295 0.000 0.840 472 Q CB -0.068 28.945 28.738 0.459 0.000 0.898 472 Q HN 0.456 nan 8.270 nan 0.000 0.430 473 A N 1.438 124.342 122.820 0.141 0.000 1.933 473 A HA -0.213 4.116 4.320 0.015 0.000 0.218 473 A C 1.913 179.369 177.584 -0.213 0.000 1.175 473 A CA 1.457 53.304 52.037 -0.317 0.000 0.628 473 A CB -0.272 18.578 19.000 -0.251 0.000 0.814 473 A HN 0.162 nan 8.150 nan 0.000 0.444 474 K N -0.406 119.954 120.400 -0.068 0.000 2.026 474 K HA -0.052 4.277 4.320 0.015 0.000 0.208 474 K C 2.309 178.876 176.600 -0.055 0.000 1.048 474 K CA 1.107 57.361 56.287 -0.056 0.000 0.929 474 K CB -0.346 32.145 32.500 -0.014 0.000 0.713 474 K HN 0.424 nan 8.250 nan 0.000 0.439 475 A N 1.326 124.134 122.820 -0.021 0.000 1.978 475 A HA -0.146 4.183 4.320 0.015 0.000 0.220 475 A C 2.204 179.765 177.584 -0.039 0.000 1.170 475 A CA 1.923 53.955 52.037 -0.009 0.000 0.636 475 A CB -0.565 18.456 19.000 0.034 0.000 0.810 475 A HN 0.362 nan 8.150 nan 0.000 0.448 476 A N -1.703 121.058 122.820 -0.099 0.000 2.208 476 A HA 0.398 4.727 4.320 0.015 0.000 0.209 476 A C 1.842 179.317 177.584 -0.181 0.000 1.161 476 A CA 1.183 53.119 52.037 -0.167 0.000 0.782 476 A CB -1.023 17.745 19.000 -0.386 0.000 0.816 476 A HN 1.896 nan 8.150 nan 0.000 0.477 477 G N -0.363 108.348 108.800 -0.149 0.000 2.225 477 G HA2 -0.291 3.678 3.960 0.015 0.000 0.267 477 G HA3 -0.291 3.678 3.960 0.015 0.000 0.267 477 G C 0.260 175.058 174.900 -0.169 0.000 1.024 477 G CA 0.395 45.419 45.100 -0.127 0.000 0.784 477 G HN 0.587 nan 8.290 nan 0.000 0.507 478 R N -0.034 120.311 120.500 -0.260 0.000 2.825 478 R HA 0.340 4.689 4.340 0.015 0.000 0.261 478 R C 1.556 177.726 176.300 -0.217 0.000 1.341 478 R CA -0.733 55.185 56.100 -0.302 0.000 1.353 478 R CB 0.182 30.135 30.300 -0.578 0.000 1.191 478 R HN 0.202 nan 8.270 nan 0.000 0.590 479 M N 0.432 119.952 119.600 -0.134 0.000 2.254 479 M HA -0.087 4.402 4.480 0.015 0.000 0.265 479 M C 0.853 177.115 176.300 -0.065 0.000 1.066 479 M CA 1.347 56.595 55.300 -0.087 0.000 1.123 479 M CB -0.267 32.297 32.600 -0.061 0.000 1.388 479 M HN 0.332 nan 8.290 nan 0.000 0.425 480 D N 0.740 121.102 120.400 -0.064 0.000 2.117 480 D HA -0.156 4.493 4.640 0.015 0.000 0.197 480 D C 1.903 178.187 176.300 -0.026 0.000 0.987 480 D CA 1.285 55.263 54.000 -0.036 0.000 0.829 480 D CB -0.042 40.740 40.800 -0.030 0.000 0.961 480 D HN 0.316 nan 8.370 nan 0.000 0.460 481 E N 0.213 120.377 120.200 -0.060 0.000 2.072 481 E HA -0.066 4.293 4.350 0.015 0.000 0.190 481 E C 2.361 178.966 176.600 0.007 0.000 0.982 481 E CA 0.096 56.484 56.400 -0.019 0.000 0.803 481 E CB -0.312 29.323 29.700 -0.108 0.000 0.755 481 E HN 0.038 nan 8.360 nan 0.000 0.453 482 V N 1.024 120.911 119.914 -0.044 0.000 2.252 482 V HA -0.374 3.755 4.120 0.015 0.000 0.249 482 V C 2.688 178.794 176.094 0.020 0.000 1.056 482 V CA 2.868 65.164 62.300 -0.006 0.000 1.022 482 V CB -1.115 30.688 31.823 -0.032 0.000 0.641 482 V HN 0.412 nan 8.190 nan 0.000 0.445 483 R N -0.322 120.182 120.500 0.007 0.000 2.083 483 R HA -0.251 4.098 4.340 0.015 0.000 0.237 483 R C 2.267 178.586 176.300 0.032 0.000 1.137 483 R CA 2.496 58.605 56.100 0.015 0.000 0.951 483 R CB -2.020 28.284 30.300 0.006 0.000 0.851 483 R HN 0.623 nan 8.270 nan 0.000 0.434 484 T N 1.367 115.945 114.554 0.040 0.000 2.684 484 T HA -0.080 4.279 4.350 0.015 0.000 0.267 484 T C 2.116 176.863 174.700 0.078 0.000 1.036 484 T CA 1.595 63.730 62.100 0.057 0.000 1.148 484 T CB -0.272 68.636 68.868 0.067 0.000 0.863 484 T HN 0.368 nan 8.240 nan 0.000 0.436 485 L N 0.493 121.778 121.223 0.103 0.000 2.072 485 L HA -0.074 4.275 4.340 0.015 0.000 0.205 485 L C 2.908 179.832 176.870 0.090 0.000 1.079 485 L CA 1.228 56.148 54.840 0.133 0.000 0.752 485 L CB -0.536 41.644 42.059 0.201 0.000 0.906 485 L HN 0.273 nan 8.230 nan 0.000 0.436 486 Q N -0.289 119.550 119.800 0.066 0.000 2.119 486 Q HA -0.258 4.092 4.340 0.015 0.000 0.201 486 Q C 2.124 178.147 176.000 0.038 0.000 0.972 486 Q CA 1.537 57.367 55.803 0.045 0.000 0.847 486 Q CB -0.119 28.639 28.738 0.033 0.000 0.903 486 Q HN 0.481 nan 8.270 nan 0.000 0.433 487 E N 1.112 121.335 120.200 0.039 0.000 2.085 487 E HA -0.243 4.116 4.350 0.015 0.000 0.194 487 E C 1.864 178.486 176.600 0.036 0.000 0.994 487 E CA 1.008 57.428 56.400 0.034 0.000 0.801 487 E CB -0.082 29.638 29.700 0.032 0.000 0.743 487 E HN 0.319 nan 8.360 nan 0.000 0.453 488 N N 0.389 119.118 118.700 0.047 0.000 2.120 488 N HA -0.178 4.571 4.740 0.015 0.000 0.188 488 N C 2.218 177.749 175.510 0.035 0.000 1.024 488 N CA 0.937 54.015 53.050 0.047 0.000 0.852 488 N CB -0.082 38.446 38.487 0.067 0.000 1.003 488 N HN 0.187 nan 8.380 nan 0.000 0.424 489 L N 2.122 123.366 121.223 0.034 0.000 2.046 489 L HA -0.155 4.194 4.340 0.015 0.000 0.208 489 L C 2.870 179.749 176.870 0.016 0.000 1.077 489 L CA 2.098 56.948 54.840 0.016 0.000 0.747 489 L CB -0.995 41.072 42.059 0.015 0.000 0.896 489 L HN 0.157 nan 8.230 nan 0.000 0.432 490 R N -0.487 120.027 120.500 0.022 0.000 2.083 490 R HA -0.192 4.157 4.340 0.015 0.000 0.237 490 R C 2.084 178.400 176.300 0.026 0.000 1.137 490 R CA 1.999 58.113 56.100 0.023 0.000 0.951 490 R CB -1.535 28.779 30.300 0.023 0.000 0.851 490 R HN 0.713 nan 8.270 nan 0.000 0.434 491 Q N 0.237 120.053 119.800 0.026 0.000 2.030 491 Q HA -0.070 4.279 4.340 0.015 0.000 0.204 491 Q C 2.443 178.462 176.000 0.031 0.000 0.986 491 Q CA 1.801 57.620 55.803 0.027 0.000 0.843 491 Q CB -0.309 28.445 28.738 0.026 0.000 0.904 491 Q HN 0.583 nan 8.270 nan 0.000 0.420 492 L N 0.370 121.608 121.223 0.026 0.000 2.083 492 L HA -0.228 4.121 4.340 0.015 0.000 0.209 492 L C 2.502 179.402 176.870 0.051 0.000 1.083 492 L CA 1.186 56.041 54.840 0.026 0.000 0.752 492 L CB -0.437 41.618 42.059 -0.006 0.000 0.899 492 L HN 0.304 nan 8.230 nan 0.000 0.433 493 Q N -0.083 119.742 119.800 0.041 0.000 2.050 493 Q HA -0.216 4.133 4.340 0.015 0.000 0.202 493 Q C 1.887 177.948 176.000 0.102 0.000 0.980 493 Q CA 1.642 57.487 55.803 0.069 0.000 0.840 493 Q CB -0.090 28.672 28.738 0.041 0.000 0.898 493 Q HN 0.444 nan 8.270 nan 0.000 0.424 494 D N 0.677 121.116 120.400 0.065 0.000 2.116 494 D HA -0.177 4.472 4.640 0.015 0.000 0.193 494 D C 1.642 177.974 176.300 0.054 0.000 0.998 494 D CA 1.295 55.326 54.000 0.052 0.000 0.836 494 D CB -0.083 40.737 40.800 0.034 0.000 0.951 494 D HN 0.306 nan 8.370 nan 0.000 0.449 495 E N -0.767 119.471 120.200 0.062 0.000 2.072 495 E HA -0.183 4.176 4.350 0.015 0.000 0.191 495 E C 1.963 178.607 176.600 0.073 0.000 0.985 495 E CA 0.561 56.994 56.400 0.055 0.000 0.801 495 E CB -0.184 29.548 29.700 0.053 0.000 0.750 495 E HN 0.341 nan 8.360 nan 0.000 0.452 496 Y N 1.964 122.255 120.300 -0.015 0.000 2.224 496 Y HA -0.233 4.320 4.550 0.006 0.000 0.289 496 Y C 1.656 177.548 175.900 -0.012 0.000 1.146 496 Y CA 1.623 59.712 58.100 -0.019 0.000 1.182 496 Y CB 0.004 38.448 38.460 -0.027 0.000 0.983 496 Y HN -0.024 nan 8.280 nan 0.000 0.524 497 D N -0.146 120.281 120.400 0.044 0.000 2.104 497 D HA -0.240 4.409 4.640 0.015 0.000 0.194 497 D C 2.459 178.710 176.300 -0.081 0.000 0.994 497 D CA 2.030 56.014 54.000 -0.027 0.000 0.830 497 D CB -0.668 40.149 40.800 0.030 0.000 0.959 497 D HN 0.597 nan 8.370 nan 0.000 0.452 498 Q N 0.853 120.623 119.800 -0.051 0.000 2.050 498 Q HA -0.194 4.155 4.340 0.015 0.000 0.202 498 Q C 2.085 178.034 176.000 -0.085 0.000 0.980 498 Q CA 1.819 57.591 55.803 -0.051 0.000 0.840 498 Q CB -1.067 27.657 28.738 -0.024 0.000 0.898 498 Q HN 0.480 nan 8.270 nan 0.000 0.424 499 Q N -0.625 119.102 119.800 -0.122 0.000 2.170 499 Q HA -0.157 4.192 4.340 0.015 0.000 0.203 499 Q C 2.275 178.158 176.000 -0.196 0.000 0.976 499 Q CA 1.273 56.988 55.803 -0.148 0.000 0.858 499 Q CB 0.150 28.791 28.738 -0.163 0.000 0.907 499 Q HN 0.614 nan 8.270 nan 0.000 0.433 500 Q N -0.115 119.519 119.800 -0.277 0.000 2.245 500 Q HA 0.026 4.375 4.340 0.015 0.000 0.201 500 Q C 0.879 176.798 176.000 -0.135 0.000 0.955 500 Q CA 0.614 56.266 55.803 -0.252 0.000 0.870 500 Q CB 0.006 28.538 28.738 -0.343 0.000 0.945 500 Q HN 0.300 nan 8.270 nan 0.000 0.461 501 T N 0.000 114.492 114.554 -0.104 0.000 3.816 501 T HA 0.000 4.359 4.350 0.015 0.000 0.228 501 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 501 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658