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 3b5n_1_K DATA FIRST_RESID 434 DATA SEQUENCE KFTKQSSVAS TRNTLKMAQD AERAGMNTLG MLGHQSEQLN NVEGNLDLMK DATA SEQUENCE VQNKVADEKV AELKK 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 434 K HA 0.000 nan 4.320 nan 0.000 0.191 434 K C 0.000 176.652 176.600 0.086 0.000 0.988 434 K CA 0.000 56.321 56.287 0.056 0.000 0.838 434 K CB 0.000 32.537 32.500 0.062 0.000 1.064 435 F N 3.299 123.249 119.950 -0.000 0.000 2.171 435 F HA -0.104 4.421 4.527 -0.003 0.000 0.300 435 F C 1.815 177.615 175.800 -0.000 0.000 1.090 435 F CA 2.134 60.133 58.000 -0.000 0.000 1.293 435 F CB -0.435 38.565 39.000 -0.000 0.000 1.013 435 F HN -0.078 nan 8.300 nan 0.000 0.486 436 T N 0.871 115.168 114.554 -0.429 0.000 2.812 436 T HA -0.129 4.219 4.350 -0.003 0.000 0.264 436 T C 1.924 176.452 174.700 -0.287 0.000 1.042 436 T CA 1.544 63.339 62.100 -0.509 0.000 1.140 436 T CB -0.193 68.522 68.868 -0.255 0.000 0.870 436 T HN 0.260 nan 8.240 nan 0.000 0.445 437 K N 1.001 121.311 120.400 -0.151 0.000 2.097 437 K HA -0.116 4.202 4.320 -0.003 0.000 0.206 437 K C 2.516 179.063 176.600 -0.088 0.000 1.049 437 K CA 1.034 57.266 56.287 -0.093 0.000 0.933 437 K CB -0.160 32.312 32.500 -0.046 0.000 0.717 437 K HN 0.369 nan 8.250 nan 0.000 0.442 438 Q N 0.743 120.494 119.800 -0.081 0.000 2.096 438 Q HA -0.156 4.182 4.340 -0.003 0.000 0.204 438 Q C 1.951 177.904 176.000 -0.077 0.000 0.982 438 Q CA 1.827 57.604 55.803 -0.043 0.000 0.850 438 Q CB 0.082 28.835 28.738 0.026 0.000 0.901 438 Q HN 0.159 nan 8.270 nan 0.000 0.422 439 S N 0.024 115.614 115.700 -0.182 0.000 2.382 439 S HA -0.112 4.356 4.470 -0.003 0.000 0.228 439 S C 2.022 176.551 174.600 -0.118 0.000 1.027 439 S CA 1.215 59.308 58.200 -0.179 0.000 0.991 439 S CB -0.122 62.864 63.200 -0.357 0.000 0.823 439 S HN 0.338 nan 8.310 nan 0.000 0.469 440 S N 1.010 116.638 115.700 -0.120 0.000 2.371 440 S HA -0.020 4.448 4.470 -0.003 0.000 0.224 440 S C 2.046 176.616 174.600 -0.051 0.000 1.029 440 S CA 0.816 58.968 58.200 -0.079 0.000 0.978 440 S CB -0.329 62.825 63.200 -0.076 0.000 0.833 440 S HN 0.320 nan 8.310 nan 0.000 0.466 441 V N 2.303 122.190 119.914 -0.045 0.000 2.287 441 V HA -0.228 3.890 4.120 -0.003 0.000 0.248 441 V C 2.688 178.769 176.094 -0.021 0.000 1.053 441 V CA 1.763 64.046 62.300 -0.027 0.000 1.027 441 V CB -1.249 30.562 31.823 -0.020 0.000 0.646 441 V HN 0.539 nan 8.190 nan 0.000 0.447 442 A N -0.724 122.083 122.820 -0.022 0.000 1.940 442 A HA -0.273 4.045 4.320 -0.003 0.000 0.219 442 A C 2.559 180.135 177.584 -0.014 0.000 1.176 442 A CA 2.412 54.442 52.037 -0.012 0.000 0.631 442 A CB -0.762 18.234 19.000 -0.007 0.000 0.814 442 A HN 0.504 nan 8.150 nan 0.000 0.446 443 S N -0.571 115.114 115.700 -0.023 0.000 2.355 443 S HA -0.159 4.309 4.470 -0.003 0.000 0.222 443 S C 2.256 176.846 174.600 -0.016 0.000 1.031 443 S CA 2.379 60.567 58.200 -0.021 0.000 0.993 443 S CB -0.754 62.428 63.200 -0.030 0.000 0.859 443 S HN 0.834 nan 8.310 nan 0.000 0.453 444 T N -0.033 114.510 114.554 -0.018 0.000 2.867 444 T HA -0.007 4.341 4.350 -0.003 0.000 0.268 444 T C 1.882 176.576 174.700 -0.010 0.000 1.057 444 T CA 0.879 62.971 62.100 -0.014 0.000 1.136 444 T CB -0.438 68.421 68.868 -0.015 0.000 0.874 444 T HN 0.396 nan 8.240 nan 0.000 0.466 445 R N 1.161 121.656 120.500 -0.009 0.000 2.073 445 R HA -0.021 4.317 4.340 -0.003 0.000 0.234 445 R C 2.637 178.934 176.300 -0.004 0.000 1.134 445 R CA 1.650 57.746 56.100 -0.006 0.000 0.952 445 R CB -0.482 29.816 30.300 -0.004 0.000 0.850 445 R HN 0.410 nan 8.270 nan 0.000 0.433 446 N N -0.138 118.559 118.700 -0.005 0.000 2.142 446 N HA -0.115 4.623 4.740 -0.003 0.000 0.186 446 N C 1.404 176.912 175.510 -0.004 0.000 1.023 446 N CA 1.810 54.858 53.050 -0.003 0.000 0.852 446 N CB -0.175 38.310 38.487 -0.003 0.000 0.998 446 N HN 0.020 nan 8.380 nan 0.000 0.424 447 T N 0.913 115.464 114.554 -0.006 0.000 2.665 447 T HA -0.166 4.182 4.350 -0.003 0.000 0.268 447 T C 1.767 176.465 174.700 -0.004 0.000 1.035 447 T CA 1.292 63.388 62.100 -0.005 0.000 1.151 447 T CB -0.476 68.388 68.868 -0.007 0.000 0.862 447 T HN 0.199 nan 8.240 nan 0.000 0.438 448 L N 1.476 122.697 121.223 -0.005 0.000 2.017 448 L HA -0.012 4.326 4.340 -0.003 0.000 0.208 448 L C 2.345 179.213 176.870 -0.003 0.000 1.073 448 L CA 1.941 56.778 54.840 -0.004 0.000 0.745 448 L CB -0.662 41.394 42.059 -0.004 0.000 0.894 448 L HN 0.124 nan 8.230 nan 0.000 0.432 449 K N -0.878 119.521 120.400 -0.002 0.000 2.009 449 K HA -0.227 4.091 4.320 -0.003 0.000 0.210 449 K C 2.081 178.680 176.600 -0.001 0.000 1.049 449 K CA 2.277 58.563 56.287 -0.002 0.000 0.929 449 K CB -0.245 32.254 32.500 -0.001 0.000 0.714 449 K HN 0.362 nan 8.250 nan 0.000 0.440 450 M N 0.165 119.764 119.600 -0.002 0.000 2.117 450 M HA -0.154 4.324 4.480 -0.003 0.000 0.262 450 M C 2.387 178.686 176.300 -0.001 0.000 1.065 450 M CA 1.619 56.918 55.300 -0.001 0.000 1.114 450 M CB -0.330 32.269 32.600 -0.001 0.000 1.361 450 M HN 0.335 nan 8.290 nan 0.000 0.408 451 A N 0.191 123.010 122.820 -0.002 0.000 1.908 451 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 451 A C 1.977 179.560 177.584 -0.001 0.000 1.181 451 A CA 1.694 53.730 52.037 -0.002 0.000 0.627 451 A CB -0.749 18.250 19.000 -0.002 0.000 0.818 451 A HN 0.570 nan 8.150 nan 0.000 0.445 452 Q N -0.549 119.250 119.800 -0.001 0.000 2.124 452 Q HA -0.179 4.159 4.340 -0.003 0.000 0.202 452 Q C 1.491 177.491 176.000 -0.001 0.000 0.977 452 Q CA 1.429 57.231 55.803 -0.001 0.000 0.850 452 Q CB -0.215 28.522 28.738 -0.001 0.000 0.901 452 Q HN 0.587 nan 8.270 nan 0.000 0.429 453 D N 0.391 120.790 120.400 -0.001 0.000 2.144 453 D HA -0.121 4.517 4.640 -0.003 0.000 0.199 453 D C 1.761 178.060 176.300 -0.001 0.000 0.984 453 D CA 1.270 55.270 54.000 -0.001 0.000 0.834 453 D CB -0.160 40.639 40.800 -0.001 0.000 0.955 453 D HN 0.264 nan 8.370 nan 0.000 0.465 454 A N 0.818 123.638 122.820 -0.000 0.000 1.933 454 A HA -0.211 4.107 4.320 -0.003 0.000 0.218 454 A C 2.116 179.700 177.584 0.000 0.000 1.175 454 A CA 1.671 53.708 52.037 -0.000 0.000 0.628 454 A CB -0.526 18.474 19.000 -0.000 0.000 0.814 454 A HN 0.249 nan 8.150 nan 0.000 0.444 455 E N -0.430 119.770 120.200 -0.000 0.000 2.106 455 E HA -0.244 4.104 4.350 -0.003 0.000 0.192 455 E C 2.208 178.808 176.600 0.000 0.000 0.984 455 E CA 1.231 57.631 56.400 0.000 0.000 0.806 455 E CB -0.078 29.622 29.700 -0.000 0.000 0.750 455 E HN 0.547 nan 8.360 nan 0.000 0.458 456 R N 0.803 121.303 120.500 -0.000 0.000 2.080 456 R HA -0.153 4.185 4.340 -0.003 0.000 0.236 456 R C 2.082 178.382 176.300 -0.001 0.000 1.137 456 R CA 1.988 58.087 56.100 -0.001 0.000 0.943 456 R CB -0.744 29.555 30.300 -0.001 0.000 0.846 456 R HN 0.165 nan 8.270 nan 0.000 0.431 457 A N -0.216 122.604 122.820 -0.000 0.000 1.902 457 A HA -0.007 4.311 4.320 -0.003 0.000 0.217 457 A C 2.464 180.049 177.584 0.002 0.000 1.181 457 A CA 1.635 53.673 52.037 0.001 0.000 0.623 457 A CB -1.429 17.571 19.000 0.001 0.000 0.818 457 A HN 0.597 nan 8.150 nan 0.000 0.443 458 G N -1.164 107.637 108.800 0.002 0.000 2.408 458 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.217 458 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.217 458 G C 1.471 176.374 174.900 0.004 0.000 1.150 458 G CA 1.196 46.297 45.100 0.003 0.000 0.776 458 G HN 0.321 nan 8.290 nan 0.000 0.542 459 M N 1.177 120.779 119.600 0.003 0.000 2.132 459 M HA 0.012 4.490 4.480 -0.003 0.000 0.263 459 M C 2.235 178.537 176.300 0.004 0.000 1.065 459 M CA 0.758 56.060 55.300 0.003 0.000 1.122 459 M CB -1.274 31.327 32.600 0.001 0.000 1.365 459 M HN 0.117 nan 8.290 nan 0.000 0.411 460 N N 0.133 118.834 118.700 0.002 0.000 2.120 460 N HA -0.107 4.631 4.740 -0.003 0.000 0.188 460 N C 1.716 177.229 175.510 0.006 0.000 1.024 460 N CA 1.759 54.809 53.050 0.001 0.000 0.852 460 N CB -0.714 37.771 38.487 -0.002 0.000 1.003 460 N HN 0.342 nan 8.380 nan 0.000 0.424 461 T N 1.751 116.310 114.554 0.007 0.000 2.708 461 T HA -0.014 4.334 4.350 -0.003 0.000 0.266 461 T C 2.113 176.822 174.700 0.016 0.000 1.037 461 T CA 0.664 62.771 62.100 0.011 0.000 1.146 461 T CB -0.252 68.621 68.868 0.009 0.000 0.865 461 T HN 0.138 nan 8.240 nan 0.000 0.435 462 L N 0.511 121.742 121.223 0.013 0.000 2.083 462 L HA -0.014 4.323 4.340 -0.003 0.000 0.209 462 L C 2.974 179.857 176.870 0.022 0.000 1.083 462 L CA 1.283 56.133 54.840 0.015 0.000 0.752 462 L CB -0.883 41.183 42.059 0.011 0.000 0.899 462 L HN 0.363 nan 8.230 nan 0.000 0.433 463 G N -0.459 108.353 108.800 0.020 0.000 2.418 463 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.217 463 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.217 463 G C 1.624 176.554 174.900 0.050 0.000 1.158 463 G CA 0.646 45.762 45.100 0.027 0.000 0.771 463 G HN 0.193 nan 8.290 nan 0.000 0.545 464 M N -0.165 119.461 119.600 0.044 0.000 2.175 464 M HA 0.116 4.594 4.480 -0.003 0.000 0.264 464 M C 2.560 178.916 176.300 0.094 0.000 1.063 464 M CA 0.915 56.260 55.300 0.074 0.000 1.119 464 M CB -0.314 32.314 32.600 0.046 0.000 1.377 464 M HN 0.142 nan 8.290 nan 0.000 0.415 465 L N -0.580 120.676 121.223 0.055 0.000 2.141 465 L HA -0.103 4.235 4.340 -0.003 0.000 0.209 465 L C 2.627 179.518 176.870 0.036 0.000 1.094 465 L CA 1.129 55.991 54.840 0.038 0.000 0.763 465 L CB -1.051 41.021 42.059 0.023 0.000 0.908 465 L HN 0.393 nan 8.230 nan 0.000 0.437 466 G N -1.398 107.430 108.800 0.047 0.000 2.402 466 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.216 466 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.216 466 G C 1.512 176.448 174.900 0.059 0.000 1.162 466 G CA 0.622 45.748 45.100 0.043 0.000 0.777 466 G HN 0.440 nan 8.290 nan 0.000 0.539 467 H N 0.602 119.672 119.070 -0.000 0.000 2.319 467 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 467 H C 2.474 177.802 175.328 -0.000 0.000 1.092 467 H CA 1.871 57.919 56.048 -0.000 0.000 1.302 467 H CB 0.004 29.765 29.762 -0.000 0.000 1.373 467 H HN 0.416 nan 8.280 nan 0.000 0.497 468 Q N -0.044 119.704 119.800 -0.086 0.000 2.167 468 Q HA -0.104 4.234 4.340 -0.003 0.000 0.202 468 Q C 2.640 178.572 176.000 -0.113 0.000 0.970 468 Q CA 1.219 56.939 55.803 -0.138 0.000 0.855 468 Q CB 0.014 28.741 28.738 -0.018 0.000 0.911 468 Q HN 0.286 nan 8.270 nan 0.000 0.438 469 S N 0.537 116.199 115.700 -0.063 0.000 2.370 469 S HA -0.199 4.269 4.470 -0.003 0.000 0.226 469 S C 1.770 176.331 174.600 -0.066 0.000 1.033 469 S CA 1.118 59.290 58.200 -0.047 0.000 1.011 469 S CB -0.026 63.161 63.200 -0.022 0.000 0.852 469 S HN 0.271 nan 8.310 nan 0.000 0.457 470 E N 1.118 121.264 120.200 -0.090 0.000 2.077 470 E HA -0.135 4.213 4.350 -0.003 0.000 0.193 470 E C 2.304 178.836 176.600 -0.113 0.000 0.989 470 E CA 1.156 57.503 56.400 -0.088 0.000 0.800 470 E CB -0.560 29.092 29.700 -0.080 0.000 0.746 470 E HN 0.706 nan 8.360 nan 0.000 0.452 471 Q N 0.208 119.897 119.800 -0.186 0.000 2.084 471 Q HA -0.083 4.255 4.340 -0.003 0.000 0.202 471 Q C 2.465 178.412 176.000 -0.088 0.000 0.978 471 Q CA 0.987 56.698 55.803 -0.153 0.000 0.844 471 Q CB -0.163 28.452 28.738 -0.205 0.000 0.898 471 Q HN 0.255 nan 8.270 nan 0.000 0.426 472 L N 0.966 122.142 121.223 -0.077 0.000 2.131 472 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 472 L C 2.373 179.220 176.870 -0.037 0.000 1.092 472 L CA 0.852 55.663 54.840 -0.048 0.000 0.759 472 L CB -0.629 41.406 42.059 -0.039 0.000 0.903 472 L HN 0.426 nan 8.230 nan 0.000 0.435 473 N N 0.596 119.272 118.700 -0.040 0.000 2.166 473 N HA -0.249 4.489 4.740 -0.003 0.000 0.186 473 N C 1.682 177.176 175.510 -0.026 0.000 1.019 473 N CA 1.538 54.570 53.050 -0.029 0.000 0.856 473 N CB 0.018 38.489 38.487 -0.027 0.000 0.993 473 N HN 0.285 nan 8.380 nan 0.000 0.426 474 N N 0.381 119.061 118.700 -0.033 0.000 2.188 474 N HA -0.084 4.654 4.740 -0.003 0.000 0.184 474 N C 1.759 177.255 175.510 -0.022 0.000 1.018 474 N CA 0.841 53.875 53.050 -0.026 0.000 0.858 474 N CB -0.109 38.360 38.487 -0.031 0.000 0.989 474 N HN 0.012 nan 8.380 nan 0.000 0.426 475 V N 0.839 120.738 119.914 -0.025 0.000 2.295 475 V HA -0.203 3.915 4.120 -0.003 0.000 0.246 475 V C 1.978 178.063 176.094 -0.015 0.000 1.049 475 V CA 1.818 64.107 62.300 -0.020 0.000 1.024 475 V CB -0.580 31.230 31.823 -0.021 0.000 0.648 475 V HN 0.391 nan 8.190 nan 0.000 0.447 476 E N 0.199 120.389 120.200 -0.016 0.000 2.118 476 E HA -0.162 4.186 4.350 -0.003 0.000 0.195 476 E C 2.301 178.895 176.600 -0.011 0.000 0.992 476 E CA 1.247 57.639 56.400 -0.013 0.000 0.804 476 E CB -0.510 29.182 29.700 -0.013 0.000 0.741 476 E HN 0.656 nan 8.360 nan 0.000 0.458 477 G N 0.868 109.661 108.800 -0.012 0.000 2.402 477 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.216 477 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.216 477 G C 1.277 176.173 174.900 -0.008 0.000 1.162 477 G CA 0.971 46.065 45.100 -0.010 0.000 0.777 477 G HN 0.197 nan 8.290 nan 0.000 0.539 478 N N -0.028 118.666 118.700 -0.009 0.000 2.142 478 N HA 0.027 4.765 4.740 -0.003 0.000 0.186 478 N C 2.217 177.723 175.510 -0.006 0.000 1.023 478 N CA 0.507 53.552 53.050 -0.007 0.000 0.852 478 N CB -0.143 38.339 38.487 -0.008 0.000 0.998 478 N HN 0.222 nan 8.380 nan 0.000 0.424 479 L N 0.729 121.948 121.223 -0.007 0.000 2.046 479 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 479 L C 2.131 178.998 176.870 -0.005 0.000 1.077 479 L CA 0.985 55.822 54.840 -0.006 0.000 0.747 479 L CB -0.493 41.562 42.059 -0.007 0.000 0.896 479 L HN 0.232 nan 8.230 nan 0.000 0.432 480 D N 0.462 120.859 120.400 -0.006 0.000 2.106 480 D HA -0.227 4.411 4.640 -0.003 0.000 0.191 480 D C 2.130 178.428 176.300 -0.004 0.000 0.997 480 D CA 1.413 55.410 54.000 -0.005 0.000 0.834 480 D CB -0.032 40.765 40.800 -0.005 0.000 0.956 480 D HN 0.108 nan 8.370 nan 0.000 0.448 481 L N 0.430 121.651 121.223 -0.004 0.000 2.079 481 L HA -0.093 4.245 4.340 -0.003 0.000 0.210 481 L C 2.484 179.352 176.870 -0.003 0.000 1.081 481 L CA 1.469 56.307 54.840 -0.004 0.000 0.752 481 L CB -0.606 41.451 42.059 -0.004 0.000 0.896 481 L HN 0.102 nan 8.230 nan 0.000 0.433 482 M N -1.228 118.370 119.600 -0.003 0.000 2.159 482 M HA -0.230 4.248 4.480 -0.003 0.000 0.263 482 M C 2.159 178.458 176.300 -0.003 0.000 1.063 482 M CA 1.573 56.871 55.300 -0.003 0.000 1.110 482 M CB -0.230 32.368 32.600 -0.003 0.000 1.374 482 M HN 0.181 nan 8.290 nan 0.000 0.411 483 K N -0.176 120.222 120.400 -0.003 0.000 2.009 483 K HA -0.139 4.178 4.320 -0.003 0.000 0.210 483 K C 1.835 178.434 176.600 -0.002 0.000 1.049 483 K CA 1.470 57.755 56.287 -0.003 0.000 0.929 483 K CB -0.439 32.059 32.500 -0.003 0.000 0.714 483 K HN 0.163 nan 8.250 nan 0.000 0.440 484 V N 1.828 121.741 119.914 -0.002 0.000 2.287 484 V HA -0.299 3.819 4.120 -0.003 0.000 0.248 484 V C 2.239 178.332 176.094 -0.002 0.000 1.053 484 V CA 1.837 64.136 62.300 -0.002 0.000 1.027 484 V CB -0.561 31.261 31.823 -0.002 0.000 0.646 484 V HN 0.370 nan 8.190 nan 0.000 0.447 485 Q N -0.360 119.439 119.800 -0.002 0.000 2.172 485 Q HA -0.159 4.179 4.340 -0.003 0.000 0.200 485 Q C 2.119 178.118 176.000 -0.002 0.000 0.964 485 Q CA 1.490 57.292 55.803 -0.002 0.000 0.855 485 Q CB -0.283 28.454 28.738 -0.002 0.000 0.918 485 Q HN 0.730 nan 8.270 nan 0.000 0.444 486 N N 0.392 119.091 118.700 -0.002 0.000 2.188 486 N HA -0.142 4.596 4.740 -0.003 0.000 0.184 486 N C 1.454 176.963 175.510 -0.001 0.000 1.018 486 N CA 0.777 53.827 53.050 -0.002 0.000 0.858 486 N CB 0.148 38.634 38.487 -0.002 0.000 0.989 486 N HN 0.141 nan 8.380 nan 0.000 0.426 487 K N 0.435 120.834 120.400 -0.001 0.000 2.026 487 K HA -0.069 4.249 4.320 -0.003 0.000 0.208 487 K C 2.001 178.600 176.600 -0.001 0.000 1.048 487 K CA 0.965 57.251 56.287 -0.001 0.000 0.929 487 K CB -0.160 32.339 32.500 -0.001 0.000 0.713 487 K HN -0.004 nan 8.250 nan 0.000 0.439 488 V N 1.664 121.577 119.914 -0.001 0.000 2.343 488 V HA -0.279 3.839 4.120 -0.003 0.000 0.247 488 V C 2.411 178.505 176.094 -0.001 0.000 1.051 488 V CA 2.043 64.343 62.300 -0.001 0.000 1.036 488 V CB -0.849 30.974 31.823 -0.001 0.000 0.654 488 V HN 0.372 nan 8.190 nan 0.000 0.451 489 A N 0.127 122.946 122.820 -0.001 0.000 1.883 489 A HA -0.301 4.017 4.320 -0.003 0.000 0.217 489 A C 1.994 179.578 177.584 -0.001 0.000 1.186 489 A CA 2.226 54.263 52.037 -0.001 0.000 0.624 489 A CB -0.767 18.232 19.000 -0.001 0.000 0.822 489 A HN 0.535 nan 8.150 nan 0.000 0.444 490 D N -0.222 120.177 120.400 -0.001 0.000 2.116 490 D HA -0.167 4.471 4.640 -0.003 0.000 0.193 490 D C 1.978 178.278 176.300 -0.001 0.000 0.998 490 D CA 1.704 55.703 54.000 -0.001 0.000 0.836 490 D CB -0.423 40.377 40.800 -0.001 0.000 0.951 490 D HN 0.699 nan 8.370 nan 0.000 0.449 491 E N 0.319 120.518 120.200 -0.001 0.000 2.047 491 E HA -0.137 4.211 4.350 -0.003 0.000 0.191 491 E C 2.064 178.664 176.600 -0.001 0.000 0.987 491 E CA 0.698 57.098 56.400 -0.001 0.000 0.799 491 E CB 0.076 29.775 29.700 -0.001 0.000 0.752 491 E HN 0.109 nan 8.360 nan 0.000 0.449 492 K N 0.720 121.119 120.400 -0.001 0.000 2.057 492 K HA -0.102 4.216 4.320 -0.003 0.000 0.207 492 K C 2.247 178.847 176.600 -0.001 0.000 1.049 492 K CA 0.757 57.044 56.287 -0.001 0.000 0.931 492 K CB -0.661 31.839 32.500 -0.001 0.000 0.714 492 K HN 0.063 nan 8.250 nan 0.000 0.440 493 V N 1.568 121.482 119.914 -0.001 0.000 2.427 493 V HA -0.178 3.940 4.120 -0.003 0.000 0.248 493 V C 2.419 178.512 176.094 -0.001 0.000 1.051 493 V CA 1.714 64.013 62.300 -0.001 0.000 1.048 493 V CB -0.765 31.057 31.823 -0.001 0.000 0.666 493 V HN 0.271 nan 8.190 nan 0.000 0.456 494 A N -0.717 122.103 122.820 -0.001 0.000 2.024 494 A HA -0.253 4.065 4.320 -0.003 0.000 0.220 494 A C 2.204 179.787 177.584 -0.000 0.000 1.164 494 A CA 1.897 53.934 52.037 -0.001 0.000 0.643 494 A CB -0.378 18.621 19.000 -0.001 0.000 0.806 494 A HN 0.629 nan 8.150 nan 0.000 0.451 495 E N -0.454 119.745 120.200 -0.000 0.000 2.076 495 E HA -0.046 4.302 4.350 -0.003 0.000 0.190 495 E C 1.868 178.467 176.600 -0.000 0.000 0.979 495 E CA 0.690 57.090 56.400 -0.000 0.000 0.807 495 E CB -0.202 29.497 29.700 -0.000 0.000 0.761 495 E HN 0.633 nan 8.360 nan 0.000 0.454 496 L N 1.149 122.372 121.223 -0.000 0.000 2.187 496 L HA -0.208 4.130 4.340 -0.003 0.000 0.213 496 L C 2.212 179.082 176.870 -0.000 0.000 1.100 496 L CA 1.047 55.887 54.840 -0.000 0.000 0.765 496 L CB -0.297 41.761 42.059 -0.000 0.000 0.904 496 L HN 0.059 nan 8.230 nan 0.000 0.437 497 K N -0.154 120.246 120.400 -0.000 0.000 2.228 497 K HA -0.147 4.171 4.320 -0.003 0.000 0.205 497 K C 0.514 177.114 176.600 -0.000 0.000 1.045 497 K CA 0.985 57.272 56.287 -0.000 0.000 0.931 497 K CB -0.019 32.481 32.500 -0.000 0.000 0.727 497 K HN 0.226 nan 8.250 nan 0.000 0.458 498 K N 0.000 120.400 120.400 -0.000 0.000 0.000 498 K HA 0.000 4.318 4.320 -0.003 0.000 0.000 498 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 498 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 498 K HN 0.000 nan 8.250 nan 0.000 0.000