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 2qku_1_C DATA FIRST_RESID 580 DATA SEQUENCE LEKFNVDLXK KAGKELGLSL SPNEIGcTIA DLIQGQYPEI DSKLQRGDII DATA SEQUENCE TKFNGDALEG LPFQVcYALF KGANGKVSXE VTRPKPAAAS 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 580 L HA 0.000 nan 4.340 nan 0.000 0.249 580 L C 0.000 176.902 176.870 0.053 0.000 1.165 580 L CA 0.000 54.861 54.840 0.034 0.000 0.813 580 L CB 0.000 42.072 42.059 0.021 0.000 0.961 581 E N 3.883 124.134 120.200 0.085 0.000 2.415 581 E HA 0.153 4.505 4.350 0.003 0.000 0.260 581 E C -1.061 175.638 176.600 0.166 0.000 1.016 581 E CA 0.163 56.650 56.400 0.146 0.000 0.924 581 E CB 0.698 30.512 29.700 0.191 0.000 0.961 581 E HN 0.314 nan 8.360 nan 0.000 0.459 582 K N 4.653 125.145 120.400 0.153 0.000 2.324 582 K HA 0.471 4.793 4.320 0.003 0.000 0.253 582 K C -0.859 175.843 176.600 0.170 0.000 0.932 582 K CA -0.683 55.628 56.287 0.040 0.000 0.799 582 K CB 1.228 33.728 32.500 -0.000 0.000 1.154 582 K HN 0.403 nan 8.250 nan 0.000 0.425 583 F N -1.405 118.552 119.950 0.012 0.000 2.831 583 F HA 0.509 5.038 4.527 0.003 0.000 0.318 583 F C -1.422 174.386 175.800 0.014 0.000 1.174 583 F CA -1.318 56.689 58.000 0.011 0.000 0.918 583 F CB 0.964 39.970 39.000 0.011 0.000 1.364 583 F HN 0.230 nan 8.300 nan 0.000 0.475 584 N N -0.345 118.518 118.700 0.270 0.000 2.335 584 N HA 0.760 5.502 4.740 0.003 0.000 0.304 584 N C -1.750 173.905 175.510 0.243 0.000 1.135 584 N CA -0.747 52.390 53.050 0.145 0.000 0.817 584 N CB 2.352 40.889 38.487 0.085 0.000 1.294 584 N HN 0.598 nan 8.380 nan 0.000 0.497 585 V N 1.190 121.192 119.914 0.148 0.000 2.488 585 V HA 0.382 4.504 4.120 0.003 0.000 0.293 585 V C -1.292 174.841 176.094 0.065 0.000 1.027 585 V CA -0.724 61.662 62.300 0.143 0.000 0.862 585 V CB 1.484 33.415 31.823 0.180 0.000 1.008 585 V HN 0.634 nan 8.190 nan 0.000 0.428 586 D N 4.869 125.294 120.400 0.041 0.000 2.481 586 D HA 0.864 5.506 4.640 0.003 0.000 0.244 586 D C -0.558 175.740 176.300 -0.004 0.000 1.057 586 D CA -0.335 53.667 54.000 0.004 0.000 0.848 586 D CB 2.515 43.315 40.800 -0.000 0.000 1.388 586 D HN 0.495 nan 8.370 nan 0.000 0.475 590 K N 2.605 123.181 120.400 0.293 0.000 2.201 590 K HA 0.518 4.839 4.320 0.003 0.000 0.278 590 K C -0.414 176.267 176.600 0.135 0.000 1.027 590 K CA -0.361 56.032 56.287 0.177 0.000 0.909 590 K CB 1.299 33.879 32.500 0.133 0.000 1.062 590 K HN 0.667 nan 8.250 nan 0.000 0.465 591 A N 2.734 125.605 122.820 0.084 0.000 2.565 591 A HA 0.301 4.622 4.320 0.003 0.000 0.237 591 A C 1.216 178.837 177.584 0.062 0.000 1.053 591 A CA 0.987 53.064 52.037 0.067 0.000 0.755 591 A CB -0.677 18.352 19.000 0.048 0.000 0.980 591 A HN 1.137 nan 8.150 nan 0.000 0.506 592 G N 1.232 110.069 108.800 0.062 0.000 2.212 592 G HA2 -0.294 3.667 3.960 0.003 0.000 0.266 592 G HA3 -0.294 3.667 3.960 0.003 0.000 0.266 592 G C 0.417 175.350 174.900 0.055 0.000 0.978 592 G CA 1.002 46.132 45.100 0.050 0.000 0.632 592 G HN 1.052 nan 8.290 nan 0.000 0.537 593 K N 1.425 121.875 120.400 0.084 0.000 2.347 593 K HA 0.453 4.775 4.320 0.003 0.000 0.262 593 K C 0.124 176.830 176.600 0.176 0.000 1.052 593 K CA -0.588 55.753 56.287 0.089 0.000 0.946 593 K CB 0.375 32.898 32.500 0.038 0.000 1.220 593 K HN 0.310 nan 8.250 nan 0.000 0.450 594 E N 2.899 123.167 120.200 0.113 0.000 2.467 594 E HA -0.116 4.235 4.350 0.003 0.000 0.264 594 E C 0.893 177.588 176.600 0.158 0.000 1.020 594 E CA 0.167 56.623 56.400 0.094 0.000 0.945 594 E CB 0.424 30.153 29.700 0.048 0.000 0.942 594 E HN 0.534 nan 8.360 nan 0.000 0.449 595 L N 1.394 122.609 121.223 -0.014 0.000 2.217 595 L HA 0.031 4.373 4.340 0.003 0.000 0.211 595 L C 1.426 178.267 176.870 -0.049 0.000 1.107 595 L CA 0.806 55.580 54.840 -0.110 0.000 0.783 595 L CB -0.545 41.194 42.059 -0.533 0.000 0.919 595 L HN 0.955 nan 8.230 nan 0.000 0.442 596 G N 0.656 109.418 108.800 -0.064 0.000 2.137 596 G HA2 -0.253 3.708 3.960 0.003 0.000 0.237 596 G HA3 -0.253 3.708 3.960 0.003 0.000 0.237 596 G C -0.026 174.846 174.900 -0.047 0.000 1.002 596 G CA -0.182 44.903 45.100 -0.026 0.000 0.702 596 G HN 0.222 nan 8.290 nan 0.000 0.515 597 L N 0.785 121.936 121.223 -0.120 0.000 2.322 597 L HA 0.721 5.063 4.340 0.003 0.000 0.281 597 L C 0.096 177.023 176.870 0.095 0.000 1.014 597 L CA -0.763 54.050 54.840 -0.045 0.000 0.815 597 L CB 2.125 44.098 42.059 -0.144 0.000 1.247 597 L HN 0.097 nan 8.230 nan 0.000 0.421 598 S N 3.786 119.541 115.700 0.093 0.000 2.500 598 S HA 0.746 5.217 4.470 0.003 0.000 0.301 598 S C -0.416 174.210 174.600 0.044 0.000 1.092 598 S CA -0.629 57.626 58.200 0.092 0.000 1.030 598 S CB 1.738 64.980 63.200 0.069 0.000 1.031 598 S HN 0.353 nan 8.310 nan 0.000 0.483 599 L N 1.577 122.780 121.223 -0.034 0.000 2.313 599 L HA 0.824 5.165 4.340 0.003 0.000 0.268 599 L C 0.092 176.790 176.870 -0.287 0.000 1.010 599 L CA -0.749 53.999 54.840 -0.154 0.000 0.814 599 L CB 1.835 43.753 42.059 -0.234 0.000 1.304 599 L HN 0.607 nan 8.230 nan 0.000 0.441 600 S N 0.327 115.864 115.700 -0.272 0.000 2.541 600 S HA 0.642 5.113 4.470 0.003 0.000 0.280 600 S C -2.768 171.632 174.600 -0.334 0.000 1.112 600 S CA -1.411 56.620 58.200 -0.281 0.000 0.925 600 S CB 2.172 65.298 63.200 -0.123 0.000 1.067 600 S HN 0.234 nan 8.310 nan 0.000 0.479 601 P HA 0.226 nan 4.420 nan 0.000 0.266 601 P C -1.009 176.010 177.300 -0.467 0.000 1.195 601 P CA -0.099 62.665 63.100 -0.560 0.000 0.768 601 P CB 0.346 31.451 31.700 -0.992 0.000 0.838 602 N N 1.658 120.142 118.700 -0.360 0.000 2.329 602 N HA 0.071 4.813 4.740 0.003 0.000 0.282 602 N C 0.715 176.183 175.510 -0.070 0.000 1.198 602 N CA -0.394 52.539 53.050 -0.195 0.000 0.790 602 N CB 1.624 40.038 38.487 -0.121 0.000 1.579 602 N HN 0.122 nan 8.380 nan 0.000 0.475 603 E N 1.520 121.713 120.200 -0.010 0.000 2.114 603 E HA -0.132 4.219 4.350 0.003 0.000 0.199 603 E C 1.393 178.033 176.600 0.066 0.000 1.008 603 E CA 1.867 58.311 56.400 0.072 0.000 0.810 603 E CB -0.139 29.587 29.700 0.045 0.000 0.739 603 E HN 0.675 nan 8.360 nan 0.000 0.456 604 I N -4.342 116.241 120.570 0.021 0.000 3.914 604 I HA 0.540 4.711 4.170 0.003 0.000 0.333 604 I C 0.811 176.927 176.117 -0.002 0.000 1.449 604 I CA 0.154 61.461 61.300 0.012 0.000 1.135 604 I CB 0.540 38.537 38.000 -0.004 0.000 1.073 604 I HN 0.105 nan 8.210 nan 0.000 0.401 605 G N 0.734 109.531 108.800 -0.004 0.000 2.470 605 G HA2 0.109 4.071 3.960 0.003 0.000 0.145 605 G HA3 0.109 4.071 3.960 0.003 0.000 0.145 605 G C -1.542 173.313 174.900 -0.076 0.000 1.223 605 G CA -0.217 44.866 45.100 -0.028 0.000 1.058 605 G HN 0.172 nan 8.290 nan 0.000 0.469 606 c N 1.099 119.636 118.600 -0.106 0.000 2.340 606 c HA 0.763 5.335 4.570 0.003 0.000 0.323 606 c C 0.583 174.599 174.090 -0.124 0.000 1.260 606 c CA -0.338 55.895 56.329 -0.160 0.000 1.464 606 c CB 0.381 42.761 42.510 -0.217 0.000 2.156 606 c HN 0.740 nan 8.230 nan 0.000 0.476 607 T N 3.713 118.189 114.554 -0.131 0.000 2.897 607 T HA 0.324 4.675 4.350 0.003 0.000 0.294 607 T C 0.291 174.952 174.700 -0.065 0.000 1.004 607 T CA 0.108 62.157 62.100 -0.085 0.000 1.106 607 T CB 0.320 69.137 68.868 -0.084 0.000 0.949 607 T HN 0.460 nan 8.240 nan 0.000 0.520 608 I N 3.211 123.768 120.570 -0.022 0.000 2.329 608 I HA 0.184 4.355 4.170 0.003 0.000 0.295 608 I C 1.316 177.434 176.117 0.002 0.000 1.109 608 I CA -0.337 60.968 61.300 0.008 0.000 1.297 608 I CB 0.682 38.704 38.000 0.036 0.000 1.433 608 I HN 0.774 nan 8.210 nan 0.000 0.509 609 A N 4.436 127.253 122.820 -0.005 0.000 2.072 609 A HA 0.007 4.329 4.320 0.003 0.000 0.216 609 A C 0.523 178.116 177.584 0.015 0.000 1.156 609 A CA 0.817 52.854 52.037 0.001 0.000 0.701 609 A CB -0.072 18.928 19.000 -0.001 0.000 0.816 609 A HN 0.688 nan 8.150 nan 0.000 0.458 610 D N -1.919 118.494 120.400 0.023 0.000 2.947 610 D HA 0.548 5.190 4.640 0.003 0.000 0.224 610 D C -1.408 174.908 176.300 0.025 0.000 1.230 610 D CA -0.220 53.795 54.000 0.025 0.000 0.871 610 D CB 1.375 42.192 40.800 0.029 0.000 1.671 610 D HN 0.077 nan 8.370 nan 0.000 0.507 611 L N 4.270 125.506 121.223 0.021 0.000 2.439 611 L HA 0.580 4.921 4.340 0.003 0.000 0.270 611 L C -1.251 175.628 176.870 0.016 0.000 0.972 611 L CA -0.706 54.145 54.840 0.018 0.000 0.836 611 L CB 1.312 43.386 42.059 0.024 0.000 1.255 611 L HN 0.489 nan 8.230 nan 0.000 0.404 612 I N 5.078 125.656 120.570 0.014 0.000 2.291 612 I HA 0.191 4.362 4.170 0.003 0.000 0.292 612 I C 0.274 176.400 176.117 0.015 0.000 1.064 612 I CA -0.332 60.976 61.300 0.013 0.000 1.269 612 I CB 1.146 39.153 38.000 0.012 0.000 1.418 612 I HN 0.627 nan 8.210 nan 0.000 0.485 613 Q N 5.147 124.954 119.800 0.012 0.000 2.349 613 Q HA 0.048 4.390 4.340 0.003 0.000 0.287 613 Q C 0.975 176.977 176.000 0.002 0.000 1.044 613 Q CA 1.326 57.135 55.803 0.011 0.000 0.918 613 Q CB 1.021 29.763 28.738 0.007 0.000 1.242 613 Q HN 0.980 nan 8.270 nan 0.000 0.405 614 G N 3.315 112.115 108.800 0.001 0.000 2.157 614 G HA2 -0.215 3.747 3.960 0.003 0.000 0.239 614 G HA3 -0.215 3.747 3.960 0.003 0.000 0.239 614 G C 0.599 175.468 174.900 -0.051 0.000 0.982 614 G CA 0.427 45.514 45.100 -0.021 0.000 0.650 614 G HN 0.600 nan 8.290 nan 0.000 0.527 615 Q N -1.108 118.678 119.800 -0.022 0.000 2.061 615 Q HA 0.216 4.558 4.340 0.003 0.000 0.195 615 Q C 0.221 176.055 176.000 -0.277 0.000 0.967 615 Q CA 1.221 56.977 55.803 -0.080 0.000 0.829 615 Q CB 0.217 29.018 28.738 0.106 0.000 0.900 615 Q HN 0.644 nan 8.270 nan 0.000 0.450 616 Y N -1.309 118.977 120.300 -0.024 0.000 2.457 616 Y HA 0.238 4.789 4.550 0.003 0.000 0.343 616 Y C -1.747 174.145 175.900 -0.012 0.000 0.994 616 Y CA -2.281 55.808 58.100 -0.018 0.000 1.031 616 Y CB 1.853 40.300 38.460 -0.021 0.000 1.246 616 Y HN -0.062 nan 8.280 nan 0.000 0.449 617 P HA -0.166 nan 4.420 nan 0.000 0.216 617 P C 0.728 178.071 177.300 0.072 0.000 1.153 617 P CA 1.735 64.874 63.100 0.066 0.000 0.858 617 P CB 0.485 32.212 31.700 0.045 0.000 0.789 618 E N -0.847 119.412 120.200 0.097 0.000 2.153 618 E HA -0.131 4.220 4.350 0.003 0.000 0.194 618 E C 2.000 178.641 176.600 0.068 0.000 0.988 618 E CA 0.923 57.365 56.400 0.069 0.000 0.811 618 E CB -0.799 28.939 29.700 0.063 0.000 0.746 618 E HN 0.289 nan 8.360 nan 0.000 0.466 619 I N 0.941 121.564 120.570 0.088 0.000 2.235 619 I HA -0.203 3.968 4.170 0.003 0.000 0.241 619 I C 1.508 177.661 176.117 0.061 0.000 1.085 619 I CA 0.994 62.339 61.300 0.074 0.000 1.378 619 I CB -0.261 37.784 38.000 0.076 0.000 1.076 619 I HN 0.035 nan 8.210 nan 0.000 0.415 620 D N 0.333 120.767 120.400 0.056 0.000 2.221 620 D HA -0.182 4.459 4.640 0.003 0.000 0.204 620 D C 2.205 178.515 176.300 0.017 0.000 0.982 620 D CA 1.564 55.584 54.000 0.033 0.000 0.857 620 D CB -0.033 40.782 40.800 0.025 0.000 0.934 620 D HN 0.244 nan 8.370 nan 0.000 0.475 621 S N -0.382 115.327 115.700 0.014 0.000 2.404 621 S HA 0.001 4.473 4.470 0.003 0.000 0.223 621 S C 1.647 176.220 174.600 -0.045 0.000 1.040 621 S CA 0.535 58.727 58.200 -0.013 0.000 0.957 621 S CB 0.354 63.547 63.200 -0.010 0.000 0.826 621 S HN 0.059 nan 8.310 nan 0.000 0.491 622 K N -0.235 120.149 120.400 -0.027 0.000 2.365 622 K HA 0.382 4.704 4.320 0.003 0.000 0.195 622 K C 0.016 176.633 176.600 0.028 0.000 1.079 622 K CA 0.048 56.280 56.287 -0.090 0.000 0.979 622 K CB 0.380 32.860 32.500 -0.032 0.000 0.929 622 K HN 0.296 nan 8.250 nan 0.000 0.523 623 L N 1.097 122.389 121.223 0.115 0.000 2.352 623 L HA 0.374 4.715 4.340 0.003 0.000 0.269 623 L C -0.409 176.524 176.870 0.106 0.000 1.034 623 L CA -0.710 54.235 54.840 0.175 0.000 0.806 623 L CB 1.591 43.739 42.059 0.150 0.000 1.244 623 L HN 0.023 nan 8.230 nan 0.000 0.447 624 Q N 0.776 120.645 119.800 0.115 0.000 2.391 624 Q HA 0.385 4.726 4.340 0.003 0.000 0.279 624 Q C -1.304 174.735 176.000 0.064 0.000 1.028 624 Q CA -1.013 54.834 55.803 0.073 0.000 0.836 624 Q CB 3.005 31.783 28.738 0.067 0.000 1.414 624 Q HN 0.494 nan 8.270 nan 0.000 0.397 625 R N -0.124 120.402 120.500 0.043 0.000 2.638 625 R HA 0.146 4.488 4.340 0.003 0.000 0.268 625 R C 0.959 177.277 176.300 0.031 0.000 1.006 625 R CA 1.615 57.734 56.100 0.032 0.000 1.088 625 R CB 0.012 30.326 30.300 0.023 0.000 0.950 625 R HN 1.017 nan 8.270 nan 0.000 0.419 626 G N 1.539 110.351 108.800 0.020 0.000 2.284 626 G HA2 -0.231 3.731 3.960 0.003 0.000 0.230 626 G HA3 -0.231 3.731 3.960 0.003 0.000 0.230 626 G C -0.146 174.762 174.900 0.013 0.000 1.021 626 G CA -0.019 45.089 45.100 0.013 0.000 0.619 626 G HN 0.619 nan 8.290 nan 0.000 0.510 627 D N 0.788 121.207 120.400 0.032 0.000 2.400 627 D HA 0.432 5.074 4.640 0.003 0.000 0.238 627 D C 0.798 177.087 176.300 -0.019 0.000 1.157 627 D CA 0.448 54.460 54.000 0.021 0.000 0.889 627 D CB 0.788 41.627 40.800 0.065 0.000 1.199 627 D HN 0.403 nan 8.370 nan 0.000 0.436 628 I N 2.235 122.772 120.570 -0.055 0.000 2.355 628 I HA 0.242 4.414 4.170 0.003 0.000 0.288 628 I C 0.260 176.327 176.117 -0.083 0.000 0.999 628 I CA -0.669 60.592 61.300 -0.065 0.000 1.163 628 I CB 1.146 39.109 38.000 -0.062 0.000 1.316 628 I HN 0.068 nan 8.210 nan 0.000 0.454 629 I N 5.924 126.459 120.570 -0.058 0.000 2.436 629 I HA 0.027 4.199 4.170 0.003 0.000 0.289 629 I C 1.491 177.583 176.117 -0.041 0.000 1.083 629 I CA 0.138 61.415 61.300 -0.038 0.000 1.372 629 I CB 1.052 39.059 38.000 0.012 0.000 1.408 629 I HN 0.708 nan 8.210 nan 0.000 0.516 630 T N 2.040 116.567 114.554 -0.045 0.000 3.037 630 T HA 0.111 4.462 4.350 0.003 0.000 0.251 630 T C 0.528 175.226 174.700 -0.005 0.000 1.079 630 T CA 0.076 62.157 62.100 -0.032 0.000 1.067 630 T CB 0.280 69.121 68.868 -0.045 0.000 0.948 630 T HN 0.542 nan 8.240 nan 0.000 0.496 631 K N -0.227 120.182 120.400 0.016 0.000 2.525 631 K HA 0.531 4.853 4.320 0.003 0.000 0.254 631 K C -2.409 174.262 176.600 0.119 0.000 0.934 631 K CA -1.051 55.263 56.287 0.044 0.000 0.802 631 K CB 1.987 34.491 32.500 0.007 0.000 1.295 631 K HN 0.100 nan 8.250 nan 0.000 0.433 632 F N 4.739 124.665 119.950 -0.040 0.000 2.539 632 F HA 0.355 4.884 4.527 0.003 0.000 0.328 632 F C -0.452 175.338 175.800 -0.017 0.000 1.148 632 F CA -0.421 57.563 58.000 -0.027 0.000 0.940 632 F CB 1.053 40.014 39.000 -0.067 0.000 1.194 632 F HN 0.796 nan 8.300 nan 0.000 0.438 633 N N 4.276 122.592 118.700 -0.639 0.000 2.716 633 N HA -0.193 4.549 4.740 0.003 0.000 0.250 633 N C 0.899 176.286 175.510 -0.204 0.000 1.033 633 N CA 1.688 54.446 53.050 -0.487 0.000 0.727 633 N CB -1.073 37.010 38.487 -0.674 0.000 0.950 633 N HN 1.333 nan 8.380 nan 0.000 0.541 634 G N -1.775 106.951 108.800 -0.122 0.000 2.241 634 G HA2 -0.268 3.694 3.960 0.003 0.000 0.244 634 G HA3 -0.268 3.694 3.960 0.003 0.000 0.244 634 G C -0.473 174.413 174.900 -0.023 0.000 0.998 634 G CA 0.217 45.281 45.100 -0.060 0.000 0.621 634 G HN 0.469 nan 8.290 nan 0.000 0.519 635 D N 1.853 122.253 120.400 0.001 0.000 2.313 635 D HA 0.570 5.211 4.640 0.003 0.000 0.239 635 D C 0.708 177.028 176.300 0.033 0.000 1.142 635 D CA 0.645 54.661 54.000 0.027 0.000 0.847 635 D CB 1.350 42.184 40.800 0.056 0.000 1.082 635 D HN 0.657 nan 8.370 nan 0.000 0.480 636 A N 3.010 125.839 122.820 0.015 0.000 2.492 636 A HA 0.134 4.456 4.320 0.003 0.000 0.254 636 A C 1.271 178.864 177.584 0.014 0.000 1.091 636 A CA -0.064 51.980 52.037 0.011 0.000 0.768 636 A CB 0.187 19.189 19.000 0.003 0.000 1.028 636 A HN 0.701 nan 8.150 nan 0.000 0.498 637 L N 1.472 122.703 121.223 0.013 0.000 2.416 637 L HA 0.119 4.461 4.340 0.003 0.000 0.216 637 L C 1.263 178.143 176.870 0.017 0.000 1.098 637 L CA 0.208 55.053 54.840 0.008 0.000 0.840 637 L CB -0.225 41.829 42.059 -0.009 0.000 0.981 637 L HN 0.819 nan 8.230 nan 0.000 0.462 638 E N 0.678 120.888 120.200 0.016 0.000 2.376 638 E HA 0.174 4.526 4.350 0.003 0.000 0.266 638 E C 0.999 177.611 176.600 0.019 0.000 1.009 638 E CA 0.799 57.215 56.400 0.027 0.000 0.902 638 E CB 0.482 30.192 29.700 0.017 0.000 0.972 638 E HN 0.309 nan 8.360 nan 0.000 0.439 639 G N 3.751 112.565 108.800 0.024 0.000 2.217 639 G HA2 -0.266 3.696 3.960 0.003 0.000 0.246 639 G HA3 -0.266 3.696 3.960 0.003 0.000 0.246 639 G C 0.277 175.150 174.900 -0.044 0.000 0.990 639 G CA 0.143 45.233 45.100 -0.018 0.000 0.627 639 G HN 0.473 nan 8.290 nan 0.000 0.522 640 L N 1.377 122.590 121.223 -0.017 0.000 2.466 640 L HA 0.421 4.763 4.340 0.003 0.000 0.257 640 L C -1.545 175.293 176.870 -0.054 0.000 1.189 640 L CA -1.937 52.887 54.840 -0.027 0.000 0.813 640 L CB 0.162 42.219 42.059 -0.002 0.000 1.118 640 L HN -0.084 nan 8.230 nan 0.000 0.471 641 P HA -0.016 nan 4.420 nan 0.000 0.266 641 P C 0.373 177.703 177.300 0.050 0.000 1.195 641 P CA 0.290 63.339 63.100 -0.085 0.000 0.768 641 P CB 0.288 31.966 31.700 -0.037 0.000 0.838 642 F N 0.502 120.456 119.950 0.007 0.000 2.250 642 F HA -0.268 4.259 4.527 0.001 0.000 0.301 642 F C 2.100 177.928 175.800 0.045 0.000 1.077 642 F CA 0.613 58.620 58.000 0.012 0.000 1.348 642 F CB -0.270 38.759 39.000 0.048 0.000 1.040 642 F HN 0.412 nan 8.300 nan 0.000 0.509 643 Q N -0.025 119.930 119.800 0.258 0.000 2.234 643 Q HA -0.186 4.155 4.340 0.003 0.000 0.206 643 Q C 2.275 178.358 176.000 0.137 0.000 0.980 643 Q CA 1.272 57.216 55.803 0.234 0.000 0.869 643 Q CB -0.608 28.210 28.738 0.134 0.000 0.912 643 Q HN 0.369 nan 8.270 nan 0.000 0.436 644 V N -0.387 119.559 119.914 0.053 0.000 2.568 644 V HA -0.303 3.819 4.120 0.003 0.000 0.253 644 V C 1.666 177.669 176.094 -0.152 0.000 1.072 644 V CA 1.811 64.087 62.300 -0.040 0.000 1.084 644 V CB -0.361 31.435 31.823 -0.045 0.000 0.676 644 V HN 0.610 nan 8.190 nan 0.000 0.469 645 c N -0.455 118.023 118.600 -0.202 0.000 2.432 645 c HA -0.062 4.510 4.570 0.003 0.000 0.280 645 c C 2.226 176.020 174.090 -0.494 0.000 1.353 645 c CA 0.657 56.738 56.329 -0.412 0.000 1.766 645 c CB -1.505 40.696 42.510 -0.515 0.000 1.924 645 c HN 0.717 nan 8.230 nan 0.000 0.509 646 Y N 0.349 120.589 120.300 -0.099 0.000 2.546 646 Y HA 0.227 4.778 4.550 0.002 0.000 0.287 646 Y C 1.923 177.774 175.900 -0.081 0.000 1.158 646 Y CA 0.781 58.837 58.100 -0.073 0.000 1.307 646 Y CB -0.046 38.392 38.460 -0.036 0.000 1.036 646 Y HN 0.287 nan 8.280 nan 0.000 0.532 647 A N -1.257 121.533 122.820 -0.050 0.000 2.622 647 A HA 0.202 4.524 4.320 0.003 0.000 0.283 647 A C 1.144 178.599 177.584 -0.214 0.000 0.998 647 A CA -0.253 51.744 52.037 -0.066 0.000 0.985 647 A CB -0.642 18.354 19.000 -0.006 0.000 1.236 647 A HN 0.304 nan 8.150 nan 0.000 0.559 648 L N -0.488 120.464 121.223 -0.452 0.000 2.051 648 L HA -0.113 4.229 4.340 0.003 0.000 0.214 648 L C 1.539 177.861 176.870 -0.913 0.000 1.076 648 L CA 2.498 56.853 54.840 -0.807 0.000 0.758 648 L CB -0.601 40.699 42.059 -1.265 0.000 0.890 648 L HN 0.512 nan 8.230 nan 0.000 0.433 649 F N -1.232 118.518 119.950 -0.333 0.000 2.765 649 F HA 0.176 4.705 4.527 0.002 0.000 0.302 649 F C 1.106 176.877 175.800 -0.047 0.000 1.111 649 F CA -0.599 57.274 58.000 -0.211 0.000 1.359 649 F CB -0.294 38.615 39.000 -0.151 0.000 1.097 649 F HN -0.131 nan 8.300 nan 0.000 0.577 650 K N 1.207 121.643 120.400 0.061 0.000 2.453 650 K HA 0.246 4.568 4.320 0.003 0.000 0.280 650 K C 1.149 177.803 176.600 0.090 0.000 1.045 650 K CA 0.986 57.317 56.287 0.072 0.000 1.059 650 K CB -0.005 32.514 32.500 0.033 0.000 0.901 650 K HN 0.360 nan 8.250 nan 0.000 0.475 651 G N 2.198 111.054 108.800 0.095 0.000 2.168 651 G HA2 -0.299 3.662 3.960 0.003 0.000 0.263 651 G HA3 -0.299 3.662 3.960 0.003 0.000 0.263 651 G C 0.269 175.238 174.900 0.116 0.000 0.977 651 G CA 0.243 45.397 45.100 0.090 0.000 0.659 651 G HN 0.957 nan 8.290 nan 0.000 0.533 652 A N -0.545 122.374 122.820 0.165 0.000 2.386 652 A HA 0.697 5.019 4.320 0.003 0.000 0.248 652 A C 0.503 178.163 177.584 0.126 0.000 1.082 652 A CA 0.588 52.745 52.037 0.200 0.000 0.789 652 A CB 0.469 19.685 19.000 0.359 0.000 1.025 652 A HN 0.587 nan 8.150 nan 0.000 0.490 653 N N -1.629 117.128 118.700 0.094 0.000 3.227 653 N HA 0.518 5.260 4.740 0.003 0.000 0.241 653 N C 0.179 175.709 175.510 0.033 0.000 1.480 653 N CA 0.525 53.611 53.050 0.060 0.000 0.886 653 N CB 1.204 39.724 38.487 0.054 0.000 1.406 653 N HN 1.655 nan 8.380 nan 0.000 0.514 654 G N 1.184 110.000 108.800 0.025 0.000 2.547 654 G HA2 -0.287 3.675 3.960 0.003 0.000 0.271 654 G HA3 -0.287 3.675 3.960 0.003 0.000 0.271 654 G C -0.333 174.561 174.900 -0.011 0.000 1.209 654 G CA 0.346 45.451 45.100 0.009 0.000 0.959 654 G HN 0.722 nan 8.290 nan 0.000 0.563 655 K N 0.003 120.386 120.400 -0.028 0.000 2.312 655 K HA 0.508 4.830 4.320 0.003 0.000 0.287 655 K C -0.247 176.297 176.600 -0.093 0.000 1.062 655 K CA -0.461 55.796 56.287 -0.050 0.000 0.934 655 K CB 0.733 33.205 32.500 -0.047 0.000 1.027 655 K HN 0.415 nan 8.250 nan 0.000 0.478 656 V N 3.945 123.800 119.914 -0.099 0.000 2.370 656 V HA 0.234 4.356 4.120 0.003 0.000 0.279 656 V C -0.313 175.698 176.094 -0.138 0.000 1.029 656 V CA -0.368 61.847 62.300 -0.142 0.000 0.870 656 V CB 1.442 33.234 31.823 -0.050 0.000 0.984 656 V HN 0.846 nan 8.190 nan 0.000 0.451 660 V N 1.229 120.926 119.914 -0.361 0.000 2.876 660 V HA 0.636 4.758 4.120 0.003 0.000 0.312 660 V C -0.412 175.354 176.094 -0.545 0.000 1.085 660 V CA -0.689 61.301 62.300 -0.515 0.000 0.945 660 V CB 2.328 33.648 31.823 -0.839 0.000 1.017 660 V HN 0.686 nan 8.190 nan 0.000 0.428 661 T N 3.370 117.732 114.554 -0.320 0.000 2.824 661 T HA 0.511 4.863 4.350 0.003 0.000 0.282 661 T C -0.451 174.185 174.700 -0.106 0.000 0.993 661 T CA -0.503 61.490 62.100 -0.179 0.000 0.967 661 T CB 1.326 70.138 68.868 -0.093 0.000 0.960 661 T HN 0.711 nan 8.240 nan 0.000 0.441 662 R N 3.875 124.372 120.500 -0.005 0.000 2.295 662 R HA 0.483 4.825 4.340 0.003 0.000 0.324 662 R C -2.829 173.502 176.300 0.052 0.000 0.968 662 R CA -1.830 54.314 56.100 0.073 0.000 0.837 662 R CB 0.709 31.141 30.300 0.218 0.000 1.133 662 R HN 0.292 nan 8.270 nan 0.000 0.450 663 P HA 0.128 nan 4.420 nan 0.000 0.275 663 P C -1.485 175.833 177.300 0.030 0.000 1.228 663 P CA -0.451 62.663 63.100 0.023 0.000 0.786 663 P CB 0.841 32.548 31.700 0.011 0.000 0.927 664 K N 3.734 124.149 120.400 0.025 0.000 2.334 664 K HA 0.435 4.757 4.320 0.003 0.000 0.265 664 K C -2.370 174.240 176.600 0.017 0.000 1.039 664 K CA -2.035 54.267 56.287 0.024 0.000 0.920 664 K CB -0.620 31.895 32.500 0.024 0.000 1.160 664 K HN 0.258 nan 8.250 nan 0.000 0.451 665 P HA 0.146 nan 4.420 nan 0.000 0.268 665 P C -1.163 176.143 177.300 0.010 0.000 1.205 665 P CA -0.388 62.719 63.100 0.012 0.000 0.771 665 P CB 1.168 32.874 31.700 0.012 0.000 0.858 666 A N 2.015 124.840 122.820 0.008 0.000 2.922 666 A HA 0.569 4.891 4.320 0.003 0.000 0.298 666 A C 0.294 177.882 177.584 0.006 0.000 1.588 666 A CA -0.033 52.008 52.037 0.007 0.000 1.288 666 A CB -0.904 18.100 19.000 0.006 0.000 1.130 666 A HN 0.629 nan 8.150 nan 0.000 0.557 667 A N 1.078 123.902 122.820 0.007 0.000 2.387 667 A HA 0.900 5.221 4.320 0.003 0.000 0.298 667 A C 0.204 177.791 177.584 0.005 0.000 1.165 667 A CA -0.163 51.878 52.037 0.006 0.000 0.814 667 A CB 0.879 19.883 19.000 0.006 0.000 1.357 667 A HN 1.727 nan 8.150 nan 0.000 0.443 668 A N 0.755 123.577 122.820 0.004 0.000 2.276 668 A HA 0.624 4.946 4.320 0.003 0.000 0.300 668 A C 0.495 178.081 177.584 0.004 0.000 1.235 668 A CA 0.301 52.341 52.037 0.004 0.000 0.867 668 A CB -0.377 18.625 19.000 0.003 0.000 1.137 668 A HN 1.690 nan 8.150 nan 0.000 0.527 669 S N 0.000 115.702 115.700 0.003 0.000 2.498 669 S HA 0.000 4.472 4.470 0.003 0.000 0.327 669 S CA 0.000 58.202 58.200 0.003 0.000 1.107 669 S CB 0.000 63.202 63.200 0.003 0.000 0.593 669 S HN 0.000 nan 8.310 nan 0.000 0.517