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_D DATA FIRST_RESID 587 DATA SEQUENCE GSEMELEIDR NLDQIQQVSN RLKKMALTTG KELDSQQKRL NNIEESTDDL DATA SEQUENCE DINLHMNTNR LAGI 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 587 G HA2 0.000 nan 3.960 nan 0.000 0.244 587 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 587 G C 0.000 174.900 174.900 0.000 0.000 0.946 587 G CA 0.000 45.100 45.100 0.000 0.000 0.502 588 S N -0.030 115.670 115.700 0.000 0.000 2.574 588 S HA 0.155 4.628 4.470 0.005 0.000 0.242 588 S C 1.478 176.078 174.600 0.000 0.000 0.982 588 S CA -0.127 58.073 58.200 0.000 0.000 0.977 588 S CB 0.538 63.739 63.200 0.000 0.000 0.814 588 S HN 0.614 nan 8.310 nan 0.000 0.464 589 E N 2.081 122.281 120.200 0.000 0.000 2.058 589 E HA -0.109 4.244 4.350 0.005 0.000 0.194 589 E C 1.772 178.372 176.600 0.000 0.000 0.997 589 E CA 1.519 57.919 56.400 0.000 0.000 0.801 589 E CB -0.224 29.476 29.700 0.000 0.000 0.746 589 E HN 0.515 nan 8.360 nan 0.000 0.450 590 M N 0.077 119.677 119.600 0.000 0.000 2.132 590 M HA -0.119 4.364 4.480 0.005 0.000 0.263 590 M C 1.901 178.201 176.300 0.000 0.000 1.065 590 M CA 1.044 56.344 55.300 0.000 0.000 1.122 590 M CB -0.095 32.505 32.600 0.000 0.000 1.365 590 M HN -0.002 nan 8.290 nan 0.000 0.411 591 E N 0.788 120.988 120.200 0.000 0.000 2.077 591 E HA -0.136 4.217 4.350 0.005 0.000 0.193 591 E C 2.073 178.673 176.600 0.000 0.000 0.989 591 E CA 1.255 57.655 56.400 0.000 0.000 0.800 591 E CB -0.461 29.239 29.700 0.000 0.000 0.746 591 E HN 0.527 nan 8.360 nan 0.000 0.452 592 L N 0.640 121.863 121.223 0.000 0.000 2.093 592 L HA -0.162 4.180 4.340 0.005 0.000 0.208 592 L C 2.637 179.507 176.870 0.000 0.000 1.085 592 L CA 1.268 56.108 54.840 0.000 0.000 0.755 592 L CB -0.308 41.751 42.059 0.000 0.000 0.904 592 L HN 0.150 nan 8.230 nan 0.000 0.435 593 E N 0.869 121.069 120.200 0.000 0.000 2.072 593 E HA -0.212 4.141 4.350 0.005 0.000 0.191 593 E C 2.323 178.923 176.600 0.000 0.000 0.985 593 E CA 1.034 57.434 56.400 0.000 0.000 0.801 593 E CB -0.025 29.675 29.700 0.000 0.000 0.750 593 E HN 0.437 nan 8.360 nan 0.000 0.452 594 I N 1.670 122.240 120.570 0.000 0.000 2.151 594 I HA -0.312 3.861 4.170 0.005 0.000 0.243 594 I C 1.980 178.097 176.117 0.000 0.000 1.080 594 I CA 1.457 62.757 61.300 0.000 0.000 1.339 594 I CB -0.339 37.661 38.000 0.000 0.000 1.039 594 I HN 0.161 nan 8.210 nan 0.000 0.409 595 D N 0.514 120.914 120.400 0.000 0.000 2.097 595 D HA -0.145 4.498 4.640 0.005 0.000 0.195 595 D C 2.351 178.651 176.300 0.000 0.000 0.989 595 D CA 1.063 55.063 54.000 0.000 0.000 0.827 595 D CB -0.271 40.529 40.800 0.000 0.000 0.966 595 D HN 0.203 nan 8.370 nan 0.000 0.456 596 R N 0.694 121.194 120.500 0.000 0.000 2.092 596 R HA -0.008 4.335 4.340 0.005 0.000 0.231 596 R C 1.823 178.123 176.300 0.000 0.000 1.119 596 R CA 0.553 56.653 56.100 0.000 0.000 0.970 596 R CB -0.799 29.501 30.300 0.000 0.000 0.864 596 R HN 0.238 nan 8.270 nan 0.000 0.440 597 N N 1.038 119.738 118.700 0.000 0.000 2.142 597 N HA -0.066 4.677 4.740 0.005 0.000 0.186 597 N C 2.007 177.517 175.510 0.000 0.000 1.023 597 N CA 0.851 53.901 53.050 0.000 0.000 0.852 597 N CB -0.356 38.132 38.487 0.000 0.000 0.998 597 N HN 0.153 nan 8.380 nan 0.000 0.424 598 L N 0.892 122.115 121.223 0.000 0.000 2.042 598 L HA -0.192 4.151 4.340 0.005 0.000 0.210 598 L C 1.686 178.556 176.870 0.000 0.000 1.076 598 L CA 1.118 55.958 54.840 0.000 0.000 0.749 598 L CB -0.431 41.628 42.059 0.000 0.000 0.893 598 L HN 0.075 nan 8.230 nan 0.000 0.432 599 D N -0.437 119.963 120.400 0.000 0.000 2.106 599 D HA -0.202 4.441 4.640 0.005 0.000 0.191 599 D C 2.370 178.670 176.300 0.000 0.000 0.997 599 D CA 1.162 55.162 54.000 0.000 0.000 0.834 599 D CB -0.142 40.658 40.800 0.000 0.000 0.956 599 D HN 0.283 nan 8.370 nan 0.000 0.448 600 Q N 0.005 119.806 119.800 0.000 0.000 2.079 600 Q HA -0.027 4.316 4.340 0.005 0.000 0.200 600 Q C 2.667 178.667 176.000 0.000 0.000 0.974 600 Q CA 0.459 56.262 55.803 0.000 0.000 0.840 600 Q CB -0.261 28.477 28.738 0.000 0.000 0.898 600 Q HN 0.430 nan 8.270 nan 0.000 0.430 601 I N 0.825 121.395 120.570 0.000 0.000 2.208 601 I HA -0.322 3.850 4.170 0.005 0.000 0.245 601 I C 2.683 178.800 176.117 0.000 0.000 1.097 601 I CA 1.304 62.604 61.300 0.000 0.000 1.363 601 I CB -0.235 37.765 38.000 0.000 0.000 1.051 601 I HN 0.264 nan 8.210 nan 0.000 0.413 602 Q N 0.562 120.362 119.800 0.000 0.000 2.124 602 Q HA -0.250 4.092 4.340 0.005 0.000 0.202 602 Q C 2.253 178.254 176.000 0.000 0.000 0.977 602 Q CA 1.531 57.334 55.803 0.000 0.000 0.850 602 Q CB 0.053 28.791 28.738 0.000 0.000 0.901 602 Q HN 0.531 nan 8.270 nan 0.000 0.429 603 Q N -0.763 119.037 119.800 0.000 0.000 2.050 603 Q HA -0.139 4.204 4.340 0.005 0.000 0.202 603 Q C 2.184 178.184 176.000 0.000 0.000 0.980 603 Q CA 1.718 57.521 55.803 0.000 0.000 0.840 603 Q CB 0.076 28.814 28.738 0.000 0.000 0.898 603 Q HN 0.275 nan 8.270 nan 0.000 0.424 604 V N 0.477 120.391 119.914 0.000 0.000 2.358 604 V HA -0.245 3.878 4.120 0.005 0.000 0.246 604 V C 2.389 178.483 176.094 0.000 0.000 1.047 604 V CA 1.829 64.129 62.300 0.000 0.000 1.035 604 V CB -0.633 31.190 31.823 0.000 0.000 0.658 604 V HN 0.376 nan 8.190 nan 0.000 0.452 605 S N 0.756 116.456 115.700 0.000 0.000 2.370 605 S HA -0.304 4.168 4.470 0.005 0.000 0.226 605 S C 1.987 176.587 174.600 0.000 0.000 1.033 605 S CA 2.266 60.466 58.200 0.000 0.000 1.011 605 S CB -0.611 62.589 63.200 0.000 0.000 0.852 605 S HN 0.661 nan 8.310 nan 0.000 0.457 606 N N 1.054 119.755 118.700 0.000 0.000 2.104 606 N HA -0.056 4.687 4.740 0.005 0.000 0.190 606 N C 1.925 177.435 175.510 0.000 0.000 1.024 606 N CA 1.551 54.601 53.050 0.000 0.000 0.853 606 N CB -0.276 38.211 38.487 0.000 0.000 1.008 606 N HN 0.467 nan 8.380 nan 0.000 0.424 607 R N -0.254 120.246 120.500 0.000 0.000 2.115 607 R HA 0.047 4.390 4.340 0.005 0.000 0.226 607 R C 2.166 178.466 176.300 0.000 0.000 1.100 607 R CA 0.707 56.807 56.100 0.000 0.000 0.980 607 R CB -0.272 30.028 30.300 0.000 0.000 0.875 607 R HN 0.309 nan 8.270 nan 0.000 0.445 608 L N 0.829 122.052 121.223 0.000 0.000 2.046 608 L HA -0.179 4.164 4.340 0.005 0.000 0.208 608 L C 2.652 179.522 176.870 0.000 0.000 1.077 608 L CA 1.398 56.238 54.840 0.000 0.000 0.747 608 L CB -0.448 41.611 42.059 0.000 0.000 0.896 608 L HN 0.163 nan 8.230 nan 0.000 0.432 609 K N 0.318 120.718 120.400 0.000 0.000 2.026 609 K HA -0.189 4.134 4.320 0.005 0.000 0.208 609 K C 2.248 178.848 176.600 0.000 0.000 1.048 609 K CA 1.215 57.502 56.287 0.000 0.000 0.929 609 K CB 0.126 32.626 32.500 0.000 0.000 0.713 609 K HN 0.038 nan 8.250 nan 0.000 0.439 610 K N 0.480 120.880 120.400 0.000 0.000 2.063 610 K HA -0.155 4.168 4.320 0.005 0.000 0.208 610 K C 2.142 178.742 176.600 0.000 0.000 1.048 610 K CA 1.620 57.907 56.287 0.000 0.000 0.928 610 K CB -0.284 32.216 32.500 0.000 0.000 0.713 610 K HN 0.352 nan 8.250 nan 0.000 0.442 611 M N 0.082 119.682 119.600 0.000 0.000 2.117 611 M HA -0.139 4.344 4.480 0.005 0.000 0.262 611 M C 2.284 178.584 176.300 0.000 0.000 1.065 611 M CA 1.523 56.823 55.300 0.000 0.000 1.114 611 M CB -0.284 32.317 32.600 0.000 0.000 1.361 611 M HN 0.155 nan 8.290 nan 0.000 0.408 612 A N 0.352 123.172 122.820 0.000 0.000 1.902 612 A HA -0.136 4.187 4.320 0.005 0.000 0.217 612 A C 2.023 179.607 177.584 0.000 0.000 1.181 612 A CA 1.320 53.358 52.037 0.000 0.000 0.623 612 A CB -0.864 18.136 19.000 0.000 0.000 0.818 612 A HN 0.455 nan 8.150 nan 0.000 0.443 613 L N -0.903 120.320 121.223 0.000 0.000 2.017 613 L HA -0.157 4.186 4.340 0.005 0.000 0.208 613 L C 2.808 179.679 176.870 0.000 0.000 1.073 613 L CA 1.817 56.657 54.840 0.000 0.000 0.745 613 L CB -0.927 41.132 42.059 0.000 0.000 0.894 613 L HN 0.331 nan 8.230 nan 0.000 0.432 614 T N -1.268 113.286 114.554 0.000 0.000 2.788 614 T HA -0.170 4.183 4.350 0.005 0.000 0.268 614 T C 1.884 176.584 174.700 0.000 0.000 1.044 614 T CA 1.848 63.948 62.100 0.000 0.000 1.139 614 T CB -0.231 68.638 68.868 0.000 0.000 0.867 614 T HN 0.346 nan 8.240 nan 0.000 0.454 615 T N 1.070 115.624 114.554 0.000 0.000 2.777 615 T HA -0.021 4.332 4.350 0.005 0.000 0.266 615 T C 2.268 176.968 174.700 0.000 0.000 1.040 615 T CA 1.248 63.348 62.100 0.000 0.000 1.141 615 T CB -0.816 68.053 68.868 0.000 0.000 0.868 615 T HN 0.509 nan 8.240 nan 0.000 0.444 616 G N 1.539 110.339 108.800 0.000 0.000 2.446 616 G HA2 -0.270 3.693 3.960 0.005 0.000 0.217 616 G HA3 -0.270 3.693 3.960 0.005 0.000 0.217 616 G C 1.616 176.516 174.900 0.001 0.000 1.168 616 G CA 1.322 46.422 45.100 0.000 0.000 0.771 616 G HN 0.381 nan 8.290 nan 0.000 0.551 617 K N 0.545 120.945 120.400 0.000 0.000 2.057 617 K HA -0.067 4.255 4.320 0.005 0.000 0.207 617 K C 2.340 178.940 176.600 0.001 0.000 1.049 617 K CA 1.617 57.904 56.287 0.000 0.000 0.931 617 K CB -0.252 32.248 32.500 0.000 0.000 0.714 617 K HN 0.297 nan 8.250 nan 0.000 0.440 618 E N 0.239 120.439 120.200 0.001 0.000 2.072 618 E HA -0.083 4.270 4.350 0.005 0.000 0.191 618 E C 1.800 178.401 176.600 0.001 0.000 0.985 618 E CA 1.282 57.682 56.400 0.001 0.000 0.801 618 E CB -0.232 29.468 29.700 0.001 0.000 0.750 618 E HN 0.357 nan 8.360 nan 0.000 0.452 619 L N 0.593 121.816 121.223 0.001 0.000 2.046 619 L HA -0.181 4.161 4.340 0.005 0.000 0.208 619 L C 1.972 178.843 176.870 0.001 0.000 1.077 619 L CA 1.368 56.208 54.840 0.001 0.000 0.747 619 L CB -0.513 41.546 42.059 0.001 0.000 0.896 619 L HN 0.146 nan 8.230 nan 0.000 0.432 620 D N -0.587 119.814 120.400 0.001 0.000 2.092 620 D HA -0.206 4.437 4.640 0.005 0.000 0.193 620 D C 2.360 178.661 176.300 0.001 0.000 0.994 620 D CA 1.738 55.739 54.000 0.001 0.000 0.828 620 D CB -0.204 40.597 40.800 0.001 0.000 0.963 620 D HN 0.147 nan 8.370 nan 0.000 0.450 621 S N -0.029 115.672 115.700 0.001 0.000 2.356 621 S HA -0.188 4.284 4.470 0.005 0.000 0.223 621 S C 1.848 176.448 174.600 0.001 0.000 1.032 621 S CA 1.265 59.466 58.200 0.001 0.000 1.005 621 S CB -0.130 63.071 63.200 0.001 0.000 0.867 621 S HN 0.242 nan 8.310 nan 0.000 0.449 622 Q N -0.192 119.609 119.800 0.001 0.000 2.167 622 Q HA -0.141 4.202 4.340 0.005 0.000 0.202 622 Q C 2.313 178.314 176.000 0.001 0.000 0.970 622 Q CA 1.395 57.199 55.803 0.001 0.000 0.855 622 Q CB -0.208 28.530 28.738 0.001 0.000 0.911 622 Q HN 0.524 nan 8.270 nan 0.000 0.438 623 Q N 1.330 121.131 119.800 0.001 0.000 2.084 623 Q HA -0.137 4.206 4.340 0.005 0.000 0.202 623 Q C 1.568 177.569 176.000 0.001 0.000 0.978 623 Q CA 1.592 57.396 55.803 0.001 0.000 0.844 623 Q CB 0.152 28.891 28.738 0.001 0.000 0.898 623 Q HN 0.184 nan 8.270 nan 0.000 0.426 624 K N -0.539 119.862 120.400 0.001 0.000 2.097 624 K HA -0.077 4.245 4.320 0.005 0.000 0.205 624 K C 2.225 178.826 176.600 0.002 0.000 1.050 624 K CA 1.141 57.429 56.287 0.001 0.000 0.938 624 K CB -0.075 32.426 32.500 0.001 0.000 0.718 624 K HN 0.129 nan 8.250 nan 0.000 0.442 625 R N 0.825 121.326 120.500 0.001 0.000 2.081 625 R HA -0.087 4.255 4.340 0.005 0.000 0.235 625 R C 2.360 178.661 176.300 0.002 0.000 1.131 625 R CA 1.228 57.329 56.100 0.002 0.000 0.960 625 R CB -0.408 29.893 30.300 0.001 0.000 0.856 625 R HN 0.140 nan 8.270 nan 0.000 0.436 626 L N 0.762 121.987 121.223 0.002 0.000 2.046 626 L HA -0.195 4.148 4.340 0.005 0.000 0.208 626 L C 1.905 178.776 176.870 0.003 0.000 1.077 626 L CA 1.007 55.848 54.840 0.002 0.000 0.747 626 L CB -0.535 41.525 42.059 0.002 0.000 0.896 626 L HN 0.205 nan 8.230 nan 0.000 0.432 627 N N 0.286 118.987 118.700 0.002 0.000 2.104 627 N HA -0.177 4.566 4.740 0.005 0.000 0.190 627 N C 1.607 177.119 175.510 0.003 0.000 1.024 627 N CA 1.306 54.357 53.050 0.003 0.000 0.853 627 N CB -0.528 37.960 38.487 0.002 0.000 1.008 627 N HN 0.325 nan 8.380 nan 0.000 0.424 628 N N 0.852 119.554 118.700 0.003 0.000 2.188 628 N HA 0.001 4.743 4.740 0.005 0.000 0.184 628 N C 1.918 177.430 175.510 0.003 0.000 1.018 628 N CA 0.393 53.444 53.050 0.003 0.000 0.858 628 N CB -0.285 38.204 38.487 0.002 0.000 0.989 628 N HN 0.295 nan 8.380 nan 0.000 0.426 629 I N 1.330 121.902 120.570 0.003 0.000 2.226 629 I HA -0.250 3.923 4.170 0.005 0.000 0.245 629 I C 2.462 178.582 176.117 0.005 0.000 1.100 629 I CA 1.150 62.452 61.300 0.004 0.000 1.374 629 I CB -0.139 37.863 38.000 0.003 0.000 1.057 629 I HN 0.232 nan 8.210 nan 0.000 0.413 630 E N 0.850 121.053 120.200 0.005 0.000 2.051 630 E HA -0.312 4.040 4.350 0.005 0.000 0.192 630 E C 2.122 178.726 176.600 0.007 0.000 0.991 630 E CA 1.653 58.056 56.400 0.006 0.000 0.799 630 E CB -0.041 29.662 29.700 0.005 0.000 0.748 630 E HN 0.462 nan 8.360 nan 0.000 0.449 631 E N -0.174 120.029 120.200 0.006 0.000 2.051 631 E HA -0.166 4.187 4.350 0.005 0.000 0.192 631 E C 2.113 178.718 176.600 0.008 0.000 0.991 631 E CA 1.497 57.901 56.400 0.007 0.000 0.799 631 E CB 0.000 29.703 29.700 0.005 0.000 0.748 631 E HN 0.107 nan 8.360 nan 0.000 0.449 632 S N -0.159 115.545 115.700 0.007 0.000 2.368 632 S HA -0.134 4.339 4.470 0.005 0.000 0.225 632 S C 2.005 176.610 174.600 0.008 0.000 1.030 632 S CA 1.509 59.713 58.200 0.007 0.000 0.999 632 S CB -0.366 62.837 63.200 0.005 0.000 0.844 632 S HN 0.368 nan 8.310 nan 0.000 0.459 633 T N 1.543 116.102 114.554 0.009 0.000 2.708 633 T HA -0.146 4.206 4.350 0.005 0.000 0.266 633 T C 1.605 176.315 174.700 0.017 0.000 1.037 633 T CA 1.677 63.784 62.100 0.011 0.000 1.146 633 T CB -0.552 68.322 68.868 0.010 0.000 0.865 633 T HN 0.488 nan 8.240 nan 0.000 0.435 634 D N 0.957 121.368 120.400 0.018 0.000 2.097 634 D HA -0.133 4.509 4.640 0.005 0.000 0.195 634 D C 1.837 178.153 176.300 0.027 0.000 0.989 634 D CA 1.142 55.156 54.000 0.023 0.000 0.827 634 D CB -0.200 40.611 40.800 0.017 0.000 0.966 634 D HN 0.160 nan 8.370 nan 0.000 0.456 635 D N -0.262 120.150 120.400 0.019 0.000 2.123 635 D HA -0.135 4.508 4.640 0.005 0.000 0.196 635 D C 2.298 178.611 176.300 0.022 0.000 0.992 635 D CA 0.626 54.637 54.000 0.019 0.000 0.833 635 D CB -0.325 40.483 40.800 0.013 0.000 0.954 635 D HN 0.323 nan 8.370 nan 0.000 0.455 636 L N 0.474 121.708 121.223 0.018 0.000 2.017 636 L HA -0.196 4.147 4.340 0.005 0.000 0.208 636 L C 2.225 179.107 176.870 0.020 0.000 1.073 636 L CA 1.189 56.037 54.840 0.013 0.000 0.745 636 L CB -0.376 41.687 42.059 0.006 0.000 0.894 636 L HN -0.034 nan 8.230 nan 0.000 0.432 637 D N 0.483 120.904 120.400 0.034 0.000 2.104 637 D HA -0.210 4.433 4.640 0.005 0.000 0.194 637 D C 2.141 178.518 176.300 0.130 0.000 0.994 637 D CA 1.450 55.489 54.000 0.065 0.000 0.830 637 D CB -0.011 40.842 40.800 0.088 0.000 0.959 637 D HN 0.249 nan 8.370 nan 0.000 0.452 638 I N 0.152 120.785 120.570 0.105 0.000 2.179 638 I HA -0.253 3.920 4.170 0.005 0.000 0.242 638 I C 2.290 178.460 176.117 0.088 0.000 1.088 638 I CA 0.875 62.239 61.300 0.106 0.000 1.357 638 I CB -0.434 37.598 38.000 0.054 0.000 1.051 638 I HN 0.110 nan 8.210 nan 0.000 0.409 639 N N 1.334 120.064 118.700 0.050 0.000 2.104 639 N HA -0.156 4.587 4.740 0.005 0.000 0.190 639 N C 1.872 177.397 175.510 0.025 0.000 1.024 639 N CA 1.548 54.617 53.050 0.032 0.000 0.853 639 N CB -0.222 38.275 38.487 0.017 0.000 1.008 639 N HN 0.281 nan 8.380 nan 0.000 0.424 640 L N -0.560 120.667 121.223 0.007 0.000 2.056 640 L HA -0.152 4.191 4.340 0.005 0.000 0.207 640 L C 2.154 178.991 176.870 -0.055 0.000 1.078 640 L CA 1.165 55.978 54.840 -0.045 0.000 0.749 640 L CB -0.529 41.470 42.059 -0.099 0.000 0.901 640 L HN 0.293 nan 8.230 nan 0.000 0.433 641 H N -1.365 117.705 119.070 -0.000 0.000 2.353 641 H HA -0.221 4.335 4.556 -0.000 0.000 0.300 641 H C 2.240 177.568 175.328 -0.000 0.000 1.090 641 H CA 1.826 57.874 56.048 -0.000 0.000 1.327 641 H CB 0.059 29.821 29.762 -0.000 0.000 1.383 641 H HN 0.181 nan 8.280 nan 0.000 0.508 642 M N 0.813 120.488 119.600 0.125 0.000 2.065 642 M HA -0.221 4.262 4.480 0.005 0.000 0.259 642 M C 1.410 177.735 176.300 0.042 0.000 1.071 642 M CA 1.698 57.039 55.300 0.067 0.000 1.109 642 M CB -0.393 32.234 32.600 0.046 0.000 1.313 642 M HN 0.290 nan 8.290 nan 0.000 0.408 643 N N -0.123 118.593 118.700 0.026 0.000 2.223 643 N HA -0.100 4.643 4.740 0.005 0.000 0.185 643 N C 1.600 177.114 175.510 0.008 0.000 1.016 643 N CA 1.949 55.006 53.050 0.011 0.000 0.863 643 N CB -0.549 37.939 38.487 0.001 0.000 0.983 643 N HN 0.448 nan 8.380 nan 0.000 0.429 644 T N 1.709 116.266 114.554 0.005 0.000 2.708 644 T HA -0.055 4.297 4.350 0.005 0.000 0.266 644 T C 1.562 176.276 174.700 0.023 0.000 1.037 644 T CA 0.939 63.041 62.100 0.002 0.000 1.146 644 T CB -0.174 68.683 68.868 -0.019 0.000 0.865 644 T HN 0.259 nan 8.240 nan 0.000 0.435 645 N N 1.199 119.925 118.700 0.043 0.000 2.104 645 N HA -0.043 4.700 4.740 0.005 0.000 0.190 645 N C 2.013 177.537 175.510 0.023 0.000 1.024 645 N CA 0.987 54.060 53.050 0.038 0.000 0.853 645 N CB -0.266 38.248 38.487 0.046 0.000 1.008 645 N HN 0.411 nan 8.380 nan 0.000 0.424 646 R N 0.534 121.046 120.500 0.020 0.000 2.081 646 R HA 0.037 4.380 4.340 0.005 0.000 0.235 646 R C 2.294 178.600 176.300 0.009 0.000 1.131 646 R CA 0.724 56.831 56.100 0.013 0.000 0.960 646 R CB -0.457 29.850 30.300 0.011 0.000 0.856 646 R HN 0.222 nan 8.270 nan 0.000 0.436 647 L N 0.290 121.518 121.223 0.008 0.000 2.083 647 L HA -0.141 4.202 4.340 0.005 0.000 0.209 647 L C 2.677 179.550 176.870 0.006 0.000 1.083 647 L CA 1.065 55.907 54.840 0.004 0.000 0.752 647 L CB -0.593 41.467 42.059 0.001 0.000 0.899 647 L HN 0.236 nan 8.230 nan 0.000 0.433 648 A N 0.302 123.127 122.820 0.009 0.000 1.978 648 A HA -0.161 4.162 4.320 0.005 0.000 0.220 648 A C 2.235 179.823 177.584 0.008 0.000 1.170 648 A CA 1.811 53.853 52.037 0.009 0.000 0.636 648 A CB -1.028 17.980 19.000 0.014 0.000 0.810 648 A HN 0.463 nan 8.150 nan 0.000 0.448 649 G N -1.368 107.436 108.800 0.008 0.000 2.985 649 G HA2 0.372 4.335 3.960 0.005 0.000 0.209 649 G HA3 0.372 4.335 3.960 0.005 0.000 0.209 649 G C 0.563 175.465 174.900 0.005 0.000 1.165 649 G CA -0.011 45.093 45.100 0.006 0.000 0.776 649 G HN 0.434 nan 8.290 nan 0.000 0.541 650 I N 0.000 120.573 120.570 0.004 0.000 2.984 650 I HA 0.000 4.173 4.170 0.005 0.000 0.288 650 I CA 0.000 61.302 61.300 0.003 0.000 1.566 650 I CB 0.000 38.002 38.000 0.003 0.000 1.214 650 I HN 0.000 nan 8.210 nan 0.000 0.494