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 2qkv_1_A DATA FIRST_RESID 574 DATA SEQUENCE GIPRNSLEKF NVDLMKKAGK ELGLSLSPNE IGCTIADLIQ GQYPEIDSKL DATA SEQUENCE QRGDIITKFN GDALEGLPFQ VSYALFKGAN GKVSMEVTRP KP 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 574 G HA2 0.000 nan 3.960 nan 0.000 0.244 574 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 574 G C 0.000 174.903 174.900 0.004 0.000 0.946 574 G CA 0.000 45.102 45.100 0.004 0.000 0.502 575 I N 1.014 121.587 120.570 0.004 0.000 2.058 575 I HA -0.033 4.137 4.170 0.000 0.000 0.235 575 I C -0.740 175.381 176.117 0.005 0.000 1.053 575 I CA 0.910 62.213 61.300 0.004 0.000 1.313 575 I CB -0.440 37.563 38.000 0.004 0.000 1.039 575 I HN 0.266 nan 8.210 nan 0.000 0.396 576 P HA 0.044 nan 4.420 nan 0.000 0.260 576 P C -0.639 176.665 177.300 0.007 0.000 1.185 576 P CA 0.658 63.762 63.100 0.006 0.000 0.763 576 P CB 0.265 31.968 31.700 0.006 0.000 0.776 577 R N 2.768 123.273 120.500 0.008 0.000 2.659 577 R HA 0.269 4.609 4.340 0.000 0.000 0.290 577 R C -1.096 175.210 176.300 0.009 0.000 1.253 577 R CA -0.560 55.545 56.100 0.008 0.000 1.010 577 R CB 0.507 30.811 30.300 0.008 0.000 1.236 577 R HN 0.322 nan 8.270 nan 0.000 0.413 578 N N 0.737 119.444 118.700 0.011 0.000 2.489 578 N HA 0.249 4.989 4.740 0.000 0.000 0.284 578 N C -0.795 174.724 175.510 0.013 0.000 1.158 578 N CA -0.459 52.598 53.050 0.013 0.000 0.965 578 N CB 1.834 40.330 38.487 0.015 0.000 1.195 578 N HN 0.569 nan 8.380 nan 0.000 0.506 579 S N 0.404 116.113 115.700 0.014 0.000 2.475 579 S HA 0.477 4.947 4.470 0.000 0.000 0.281 579 S C 0.041 174.652 174.600 0.019 0.000 1.198 579 S CA -0.895 57.313 58.200 0.014 0.000 1.063 579 S CB 0.038 63.246 63.200 0.013 0.000 0.972 579 S HN 0.358 nan 8.310 nan 0.000 0.486 580 L N 2.497 123.732 121.223 0.020 0.000 2.371 580 L HA 0.385 4.725 4.340 0.000 0.000 0.272 580 L C 0.959 177.849 176.870 0.034 0.000 1.124 580 L CA -0.552 54.305 54.840 0.027 0.000 0.816 580 L CB 0.482 42.557 42.059 0.025 0.000 1.129 580 L HN 0.766 nan 8.230 nan 0.000 0.448 581 E N 3.272 123.502 120.200 0.051 0.000 2.376 581 E HA 0.084 4.434 4.350 0.000 0.000 0.266 581 E C -1.013 175.639 176.600 0.086 0.000 1.009 581 E CA -0.380 56.062 56.400 0.071 0.000 0.902 581 E CB 0.640 30.394 29.700 0.090 0.000 0.972 581 E HN 0.298 nan 8.360 nan 0.000 0.439 582 K N 4.272 124.717 120.400 0.075 0.000 2.316 582 K HA 0.356 4.676 4.320 0.000 0.000 0.251 582 K C -0.638 176.036 176.600 0.122 0.000 0.934 582 K CA -0.669 55.636 56.287 0.031 0.000 0.802 582 K CB 1.216 33.701 32.500 -0.025 0.000 1.171 582 K HN 0.445 nan 8.250 nan 0.000 0.426 583 F N -0.952 119.004 119.950 0.011 0.000 2.593 583 F HA 0.567 5.094 4.527 -0.000 0.000 0.320 583 F C -0.507 175.295 175.800 0.003 0.000 1.060 583 F CA -1.173 56.831 58.000 0.007 0.000 0.940 583 F CB 1.105 40.112 39.000 0.010 0.000 1.268 583 F HN 0.323 nan 8.300 nan 0.000 0.475 584 N N 0.183 119.000 118.700 0.195 0.000 2.456 584 N HA 0.673 5.413 4.740 0.000 0.000 0.296 584 N C -1.687 173.909 175.510 0.143 0.000 1.102 584 N CA -0.824 52.264 53.050 0.064 0.000 0.924 584 N CB 2.312 40.819 38.487 0.034 0.000 1.186 584 N HN 0.507 nan 8.380 nan 0.000 0.492 585 V N 1.257 121.196 119.914 0.041 0.000 2.525 585 V HA 0.373 4.493 4.120 0.000 0.000 0.299 585 V C -1.150 174.932 176.094 -0.021 0.000 1.034 585 V CA -0.679 61.660 62.300 0.064 0.000 0.863 585 V CB 1.598 33.473 31.823 0.087 0.000 0.999 585 V HN 0.712 nan 8.190 nan 0.000 0.423 586 D N 4.783 125.175 120.400 -0.014 0.000 2.649 586 D HA 0.800 5.440 4.640 0.000 0.000 0.249 586 D C -0.826 175.449 176.300 -0.041 0.000 1.112 586 D CA -0.347 53.620 54.000 -0.056 0.000 0.850 586 D CB 2.365 43.137 40.800 -0.046 0.000 1.399 586 D HN 0.500 nan 8.370 nan 0.000 0.503 587 L N -0.925 120.248 121.223 -0.082 0.000 2.600 587 L HA 0.778 5.118 4.340 0.000 0.000 0.257 587 L C -1.511 175.310 176.870 -0.082 0.000 1.048 587 L CA -1.197 53.605 54.840 -0.064 0.000 0.869 587 L CB 1.300 43.285 42.059 -0.123 0.000 1.482 587 L HN 0.318 nan 8.230 nan 0.000 0.408 588 M N 1.656 121.249 119.600 -0.012 0.000 2.072 588 M HA 0.513 4.993 4.480 0.000 0.000 0.331 588 M C -0.524 175.817 176.300 0.068 0.000 1.004 588 M CA -0.373 54.934 55.300 0.012 0.000 0.952 588 M CB 1.012 33.641 32.600 0.049 0.000 1.511 588 M HN 0.704 nan 8.290 nan 0.000 0.422 589 K N 3.586 123.983 120.400 -0.005 0.000 2.382 589 K HA 0.242 4.562 4.320 0.000 0.000 0.275 589 K C -0.802 175.904 176.600 0.178 0.000 1.009 589 K CA 0.003 56.329 56.287 0.065 0.000 0.970 589 K CB 0.619 33.121 32.500 0.005 0.000 0.934 589 K HN 0.511 nan 8.250 nan 0.000 0.479 590 K N 1.857 122.427 120.400 0.284 0.000 2.316 590 K HA 0.330 4.650 4.320 0.000 0.000 0.251 590 K C -0.900 175.775 176.600 0.124 0.000 0.934 590 K CA -0.753 55.631 56.287 0.162 0.000 0.802 590 K CB 1.998 34.570 32.500 0.121 0.000 1.171 590 K HN 0.754 nan 8.250 nan 0.000 0.426 591 A N 0.511 123.377 122.820 0.075 0.000 2.531 591 A HA 0.394 4.714 4.320 0.000 0.000 0.236 591 A C 1.255 178.869 177.584 0.050 0.000 1.062 591 A CA 1.328 53.400 52.037 0.057 0.000 0.760 591 A CB -0.623 18.401 19.000 0.039 0.000 0.995 591 A HN 1.000 nan 8.150 nan 0.000 0.501 592 G N 0.805 109.634 108.800 0.048 0.000 2.184 592 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 592 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 592 G C 0.290 175.212 174.900 0.037 0.000 0.975 592 G CA 1.023 46.145 45.100 0.036 0.000 0.642 592 G HN 1.124 nan 8.290 nan 0.000 0.536 593 K N 1.372 121.811 120.400 0.066 0.000 2.527 593 K HA 0.491 4.811 4.320 0.000 0.000 0.240 593 K C 0.355 177.072 176.600 0.195 0.000 0.989 593 K CA -0.535 55.789 56.287 0.062 0.000 0.985 593 K CB 0.507 32.974 32.500 -0.054 0.000 1.221 593 K HN 0.428 nan 8.250 nan 0.000 0.458 594 E N 3.082 123.373 120.200 0.152 0.000 2.418 594 E HA -0.032 4.318 4.350 0.000 0.000 0.261 594 E C 0.778 177.546 176.600 0.281 0.000 1.070 594 E CA -0.106 56.397 56.400 0.172 0.000 0.931 594 E CB 0.774 30.538 29.700 0.106 0.000 0.954 594 E HN 0.512 nan 8.360 nan 0.000 0.439 595 L N 1.582 122.935 121.223 0.217 0.000 2.131 595 L HA -0.096 4.244 4.340 0.000 0.000 0.210 595 L C 1.517 178.506 176.870 0.198 0.000 1.092 595 L CA 1.056 56.017 54.840 0.203 0.000 0.759 595 L CB -0.615 41.509 42.059 0.109 0.000 0.903 595 L HN 1.013 nan 8.230 nan 0.000 0.435 596 G N 0.419 109.301 108.800 0.137 0.000 2.147 596 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 596 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 596 G C -0.029 174.918 174.900 0.079 0.000 1.005 596 G CA -0.133 45.029 45.100 0.103 0.000 0.713 596 G HN 0.240 nan 8.290 nan 0.000 0.515 597 L N 0.985 122.245 121.223 0.063 0.000 2.313 597 L HA 0.600 4.940 4.340 0.000 0.000 0.283 597 L C 0.216 177.085 176.870 -0.000 0.000 1.013 597 L CA -0.770 54.090 54.840 0.034 0.000 0.816 597 L CB 2.060 44.140 42.059 0.035 0.000 1.236 597 L HN 0.084 nan 8.230 nan 0.000 0.419 598 S N 4.496 120.197 115.700 0.003 0.000 2.452 598 S HA 0.610 5.080 4.470 0.000 0.000 0.284 598 S C -0.163 174.417 174.600 -0.033 0.000 1.171 598 S CA -0.557 57.642 58.200 -0.002 0.000 1.064 598 S CB 0.756 63.957 63.200 0.002 0.000 0.967 598 S HN 0.340 nan 8.310 nan 0.000 0.484 599 L N 2.307 123.507 121.223 -0.038 0.000 2.331 599 L HA 0.662 5.002 4.340 0.000 0.000 0.275 599 L C 0.289 177.042 176.870 -0.195 0.000 1.022 599 L CA -0.582 54.207 54.840 -0.085 0.000 0.812 599 L CB 1.754 43.770 42.059 -0.071 0.000 1.257 599 L HN 0.538 nan 8.230 nan 0.000 0.435 600 S N 3.360 118.923 115.700 -0.230 0.000 2.659 600 S HA 0.552 5.022 4.470 0.000 0.000 0.312 600 S C -2.589 171.819 174.600 -0.320 0.000 1.114 600 S CA -1.406 56.600 58.200 -0.323 0.000 1.063 600 S CB 1.485 64.579 63.200 -0.178 0.000 0.996 600 S HN 0.331 nan 8.310 nan 0.000 0.478 601 P HA 0.283 nan 4.420 nan 0.000 0.275 601 P C -1.133 176.099 177.300 -0.113 0.000 1.228 601 P CA -0.273 62.686 63.100 -0.236 0.000 0.786 601 P CB 0.655 32.199 31.700 -0.260 0.000 0.927 602 N N 0.546 119.229 118.700 -0.028 0.000 2.934 602 N HA 0.129 4.869 4.740 0.000 0.000 0.253 602 N C 0.325 175.845 175.510 0.017 0.000 1.466 602 N CA -0.625 52.416 53.050 -0.014 0.000 0.858 602 N CB 0.717 39.193 38.487 -0.019 0.000 1.459 602 N HN 0.100 nan 8.380 nan 0.000 0.532 603 E N 0.540 120.748 120.200 0.014 0.000 2.160 603 E HA -0.104 4.246 4.350 0.000 0.000 0.195 603 E C 1.656 178.274 176.600 0.030 0.000 0.991 603 E CA 1.439 57.853 56.400 0.022 0.000 0.810 603 E CB -0.217 29.492 29.700 0.015 0.000 0.742 603 E HN 0.688 nan 8.360 nan 0.000 0.466 604 I N -4.173 116.414 120.570 0.028 0.000 3.783 604 I HA 0.348 4.518 4.170 0.000 0.000 0.310 604 I C 1.010 177.155 176.117 0.046 0.000 1.274 604 I CA 0.500 61.819 61.300 0.032 0.000 1.294 604 I CB 0.668 38.682 38.000 0.023 0.000 1.051 604 I HN -0.034 nan 8.210 nan 0.000 0.435 605 G N 0.194 109.029 108.800 0.058 0.000 2.399 605 G HA2 0.226 4.186 3.960 0.000 0.000 0.256 605 G HA3 0.226 4.186 3.960 0.000 0.000 0.256 605 G C -1.727 173.229 174.900 0.094 0.000 1.236 605 G CA -0.268 44.886 45.100 0.090 0.000 0.914 605 G HN 0.086 nan 8.290 nan 0.000 0.482 606 C N 1.193 120.564 119.300 0.118 0.000 2.301 606 C HA 0.736 5.196 4.460 0.000 0.000 0.323 606 C C 0.692 175.703 174.990 0.035 0.000 1.265 606 C CA -0.291 58.773 59.018 0.077 0.000 1.503 606 C CB 0.113 27.916 27.740 0.106 0.000 2.195 606 C HN 0.704 nan 8.230 nan 0.000 0.477 607 T N 4.190 118.738 114.554 -0.009 0.000 2.884 607 T HA 0.275 4.625 4.350 0.000 0.000 0.298 607 T C 0.328 175.019 174.700 -0.016 0.000 0.998 607 T CA 0.154 62.250 62.100 -0.006 0.000 1.124 607 T CB 0.311 69.166 68.868 -0.021 0.000 0.931 607 T HN 0.457 nan 8.240 nan 0.000 0.531 608 I N 3.299 123.877 120.570 0.012 0.000 2.311 608 I HA 0.155 4.325 4.170 0.000 0.000 0.297 608 I C 1.466 177.586 176.117 0.004 0.000 1.131 608 I CA -0.368 60.940 61.300 0.013 0.000 1.289 608 I CB 0.518 38.548 38.000 0.049 0.000 1.446 608 I HN 0.795 nan 8.210 nan 0.000 0.524 609 A N 4.435 127.244 122.820 -0.018 0.000 2.014 609 A HA -0.058 4.262 4.320 0.000 0.000 0.218 609 A C 0.710 178.291 177.584 -0.004 0.000 1.163 609 A CA 1.259 53.284 52.037 -0.020 0.000 0.652 609 A CB -0.064 18.911 19.000 -0.043 0.000 0.808 609 A HN 0.685 nan 8.150 nan 0.000 0.449 610 D N -2.033 118.370 120.400 0.004 0.000 2.683 610 D HA 0.501 5.141 4.640 0.000 0.000 0.246 610 D C -1.449 174.867 176.300 0.027 0.000 1.238 610 D CA -0.237 53.772 54.000 0.015 0.000 0.759 610 D CB 1.285 42.091 40.800 0.011 0.000 1.349 610 D HN 0.421 nan 8.370 nan 0.000 0.426 611 L N -0.316 120.929 121.223 0.036 0.000 2.505 611 L HA 0.673 5.013 4.340 0.000 0.000 0.259 611 L C -0.977 175.923 176.870 0.049 0.000 0.952 611 L CA -1.106 53.764 54.840 0.050 0.000 0.840 611 L CB 1.968 44.066 42.059 0.065 0.000 1.358 611 L HN 0.453 nan 8.230 nan 0.000 0.409 612 I N -0.076 120.528 120.570 0.057 0.000 2.304 612 I HA 0.469 4.639 4.170 0.000 0.000 0.291 612 I C -0.399 175.752 176.117 0.056 0.000 1.018 612 I CA -0.472 60.858 61.300 0.050 0.000 1.260 612 I CB 1.338 39.366 38.000 0.047 0.000 1.390 612 I HN 0.665 nan 8.210 nan 0.000 0.475 613 Q N 4.705 124.532 119.800 0.045 0.000 2.392 613 Q HA 0.444 4.784 4.340 0.000 0.000 0.262 613 Q C 1.073 177.092 176.000 0.032 0.000 1.003 613 Q CA 1.050 56.879 55.803 0.043 0.000 0.888 613 Q CB 0.934 29.691 28.738 0.033 0.000 1.260 613 Q HN 1.078 nan 8.270 nan 0.000 0.435 614 G N 0.758 109.576 108.800 0.030 0.000 2.176 614 G HA2 -0.240 3.720 3.960 0.000 0.000 0.232 614 G HA3 -0.240 3.720 3.960 0.000 0.000 0.232 614 G C 0.722 175.604 174.900 -0.029 0.000 0.986 614 G CA 0.230 45.332 45.100 0.003 0.000 0.643 614 G HN 0.431 nan 8.290 nan 0.000 0.522 615 Q N -0.862 118.938 119.800 -0.001 0.000 2.061 615 Q HA 0.206 4.546 4.340 0.000 0.000 0.195 615 Q C 0.255 176.057 176.000 -0.330 0.000 0.967 615 Q CA 1.213 56.964 55.803 -0.088 0.000 0.829 615 Q CB 0.157 28.967 28.738 0.121 0.000 0.900 615 Q HN 0.632 nan 8.270 nan 0.000 0.450 616 Y N -1.178 119.145 120.300 0.037 0.000 2.406 616 Y HA 0.245 4.795 4.550 0.000 0.000 0.340 616 Y C -1.720 174.201 175.900 0.035 0.000 0.975 616 Y CA -2.296 55.826 58.100 0.036 0.000 1.056 616 Y CB 1.927 40.414 38.460 0.045 0.000 1.210 616 Y HN -0.064 nan 8.280 nan 0.000 0.448 617 P HA -0.204 nan 4.420 nan 0.000 0.216 617 P C 1.185 178.549 177.300 0.107 0.000 1.153 617 P CA 1.921 65.078 63.100 0.095 0.000 0.858 617 P CB 0.418 32.158 31.700 0.068 0.000 0.789 618 E N -0.225 120.055 120.200 0.134 0.000 2.110 618 E HA -0.141 4.209 4.350 0.000 0.000 0.193 618 E C 2.087 178.758 176.600 0.119 0.000 0.988 618 E CA 1.156 57.621 56.400 0.108 0.000 0.804 618 E CB -1.209 28.546 29.700 0.091 0.000 0.745 618 E HN 0.319 nan 8.360 nan 0.000 0.458 619 I N 1.822 122.482 120.570 0.150 0.000 2.233 619 I HA -0.206 3.964 4.170 0.000 0.000 0.243 619 I C 1.885 178.073 176.117 0.119 0.000 1.093 619 I CA 1.308 62.695 61.300 0.145 0.000 1.380 619 I CB -0.294 37.811 38.000 0.175 0.000 1.067 619 I HN -0.070 nan 8.210 nan 0.000 0.413 620 D N 0.684 121.148 120.400 0.107 0.000 2.144 620 D HA -0.153 4.487 4.640 0.000 0.000 0.199 620 D C 2.363 178.695 176.300 0.053 0.000 0.984 620 D CA 1.878 55.922 54.000 0.073 0.000 0.834 620 D CB -0.134 40.701 40.800 0.059 0.000 0.955 620 D HN 0.358 nan 8.370 nan 0.000 0.465 621 S N -0.360 115.371 115.700 0.052 0.000 2.425 621 S HA 0.023 4.493 4.470 0.000 0.000 0.225 621 S C 1.605 176.210 174.600 0.007 0.000 1.024 621 S CA 0.460 58.675 58.200 0.026 0.000 0.951 621 S CB 0.126 63.340 63.200 0.024 0.000 0.796 621 S HN 0.152 nan 8.310 nan 0.000 0.498 622 K N -0.027 120.397 120.400 0.041 0.000 2.391 622 K HA 0.428 4.748 4.320 0.000 0.000 0.197 622 K C -0.133 176.523 176.600 0.093 0.000 1.087 622 K CA -0.016 56.282 56.287 0.018 0.000 1.012 622 K CB 0.431 32.996 32.500 0.108 0.000 0.925 622 K HN 0.297 nan 8.250 nan 0.000 0.547 623 L N 1.433 122.743 121.223 0.145 0.000 2.334 623 L HA 0.383 4.723 4.340 0.000 0.000 0.272 623 L C -0.519 176.422 176.870 0.119 0.000 1.020 623 L CA -0.750 54.203 54.840 0.190 0.000 0.812 623 L CB 1.786 43.960 42.059 0.192 0.000 1.264 623 L HN -0.006 nan 8.230 nan 0.000 0.439 624 Q N 0.986 120.861 119.800 0.125 0.000 2.456 624 Q HA 0.389 4.729 4.340 0.000 0.000 0.284 624 Q C -1.095 174.953 176.000 0.081 0.000 1.061 624 Q CA -1.037 54.815 55.803 0.083 0.000 0.799 624 Q CB 3.018 31.793 28.738 0.062 0.000 1.445 624 Q HN 0.416 nan 8.270 nan 0.000 0.411 625 R N -0.002 120.532 120.500 0.057 0.000 2.538 625 R HA 0.157 4.497 4.340 0.000 0.000 0.282 625 R C 0.640 176.968 176.300 0.046 0.000 1.009 625 R CA 1.956 58.083 56.100 0.045 0.000 1.063 625 R CB -0.252 30.067 30.300 0.031 0.000 0.945 625 R HN 0.919 nan 8.270 nan 0.000 0.414 626 G N 2.889 111.714 108.800 0.042 0.000 2.232 626 G HA2 -0.228 3.732 3.960 0.000 0.000 0.226 626 G HA3 -0.228 3.732 3.960 0.000 0.000 0.226 626 G C -0.309 174.625 174.900 0.058 0.000 0.996 626 G CA 0.129 45.253 45.100 0.040 0.000 0.626 626 G HN 0.673 nan 8.290 nan 0.000 0.509 627 D N 0.576 121.027 120.400 0.085 0.000 2.400 627 D HA 0.471 5.111 4.640 0.000 0.000 0.238 627 D C 0.813 177.155 176.300 0.070 0.000 1.157 627 D CA 0.417 54.484 54.000 0.112 0.000 0.889 627 D CB 0.766 41.676 40.800 0.183 0.000 1.199 627 D HN 0.378 nan 8.370 nan 0.000 0.436 628 I N 2.286 122.885 120.570 0.048 0.000 2.382 628 I HA 0.258 4.428 4.170 0.000 0.000 0.286 628 I C 0.094 176.219 176.117 0.014 0.000 1.002 628 I CA -0.690 60.630 61.300 0.034 0.000 1.135 628 I CB 1.208 39.224 38.000 0.028 0.000 1.288 628 I HN 0.072 nan 8.210 nan 0.000 0.448 629 I N 5.777 126.387 120.570 0.066 0.000 2.396 629 I HA 0.068 4.238 4.170 0.000 0.000 0.289 629 I C 1.352 177.528 176.117 0.100 0.000 1.056 629 I CA 0.189 61.545 61.300 0.094 0.000 1.365 629 I CB 1.142 39.309 38.000 0.277 0.000 1.407 629 I HN 0.693 nan 8.210 nan 0.000 0.509 630 T N 1.635 116.209 114.554 0.034 0.000 3.001 630 T HA 0.196 4.546 4.350 0.000 0.000 0.251 630 T C 0.409 175.133 174.700 0.040 0.000 1.040 630 T CA -0.157 61.965 62.100 0.036 0.000 0.985 630 T CB 0.298 69.164 68.868 -0.002 0.000 1.011 630 T HN 0.514 nan 8.240 nan 0.000 0.509 631 K N -0.044 120.373 120.400 0.028 0.000 2.525 631 K HA 0.571 4.891 4.320 0.000 0.000 0.254 631 K C -2.419 174.188 176.600 0.011 0.000 0.934 631 K CA -1.026 55.269 56.287 0.014 0.000 0.802 631 K CB 2.095 34.575 32.500 -0.034 0.000 1.295 631 K HN 0.116 nan 8.250 nan 0.000 0.433 632 F N 4.628 124.478 119.950 -0.166 0.000 2.536 632 F HA 0.347 4.874 4.527 -0.000 0.000 0.322 632 F C -0.396 175.267 175.800 -0.229 0.000 1.144 632 F CA -0.455 57.369 58.000 -0.293 0.000 0.924 632 F CB 1.155 39.832 39.000 -0.538 0.000 1.181 632 F HN 0.738 nan 8.300 nan 0.000 0.438 633 N N 4.325 122.587 118.700 -0.730 0.000 2.707 633 N HA -0.208 4.532 4.740 0.000 0.000 0.253 633 N C 0.950 176.339 175.510 -0.202 0.000 0.998 633 N CA 1.628 54.398 53.050 -0.466 0.000 0.751 633 N CB -1.032 37.175 38.487 -0.467 0.000 0.920 633 N HN 1.302 nan 8.380 nan 0.000 0.539 634 G N -1.559 107.146 108.800 -0.159 0.000 2.253 634 G HA2 -0.283 3.677 3.960 0.000 0.000 0.251 634 G HA3 -0.283 3.677 3.960 0.000 0.000 0.251 634 G C -0.389 174.484 174.900 -0.044 0.000 0.998 634 G CA 0.338 45.386 45.100 -0.087 0.000 0.621 634 G HN 0.488 nan 8.290 nan 0.000 0.524 635 D N 1.686 122.074 120.400 -0.020 0.000 2.274 635 D HA 0.585 5.225 4.640 0.000 0.000 0.239 635 D C 0.717 177.032 176.300 0.026 0.000 1.104 635 D CA 0.646 54.654 54.000 0.013 0.000 0.840 635 D CB 1.373 42.195 40.800 0.037 0.000 1.100 635 D HN 0.642 nan 8.370 nan 0.000 0.477 636 A N 2.971 125.803 122.820 0.019 0.000 2.488 636 A HA 0.140 4.460 4.320 0.000 0.000 0.249 636 A C 1.269 178.882 177.584 0.048 0.000 1.083 636 A CA -0.070 51.983 52.037 0.026 0.000 0.768 636 A CB 0.208 19.218 19.000 0.017 0.000 1.017 636 A HN 0.704 nan 8.150 nan 0.000 0.496 637 L N 1.890 123.152 121.223 0.066 0.000 2.529 637 L HA 0.061 4.401 4.340 0.000 0.000 0.223 637 L C 0.929 177.846 176.870 0.077 0.000 1.113 637 L CA -0.083 54.812 54.840 0.092 0.000 0.861 637 L CB -0.412 41.731 42.059 0.141 0.000 1.012 637 L HN 0.826 nan 8.230 nan 0.000 0.461 638 E N 1.478 121.712 120.200 0.055 0.000 2.465 638 E HA -0.018 4.332 4.350 0.000 0.000 0.260 638 E C 1.001 177.628 176.600 0.044 0.000 0.980 638 E CA 0.781 57.208 56.400 0.045 0.000 0.927 638 E CB 0.529 30.247 29.700 0.031 0.000 0.934 638 E HN 0.293 nan 8.360 nan 0.000 0.459 639 G N 2.999 111.826 108.800 0.045 0.000 2.189 639 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 639 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 639 G C 0.303 175.233 174.900 0.050 0.000 0.975 639 G CA 0.444 45.569 45.100 0.041 0.000 0.644 639 G HN 0.506 nan 8.290 nan 0.000 0.537 640 L N 1.276 122.537 121.223 0.064 0.000 2.397 640 L HA 0.380 4.720 4.340 0.000 0.000 0.271 640 L C -1.535 175.389 176.870 0.090 0.000 1.148 640 L CA -1.894 52.987 54.840 0.069 0.000 0.825 640 L CB 0.524 42.628 42.059 0.075 0.000 1.117 640 L HN -0.074 nan 8.230 nan 0.000 0.456 641 P HA -0.021 nan 4.420 nan 0.000 0.271 641 P C 0.249 177.636 177.300 0.145 0.000 1.218 641 P CA -0.267 62.891 63.100 0.096 0.000 0.780 641 P CB 0.443 32.179 31.700 0.059 0.000 0.901 642 F N 2.058 122.016 119.950 0.013 0.000 2.216 642 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 642 F C 1.834 177.659 175.800 0.042 0.000 1.085 642 F CA 1.706 59.719 58.000 0.021 0.000 1.326 642 F CB -0.419 38.574 39.000 -0.012 0.000 1.027 642 F HN 0.309 nan 8.300 nan 0.000 0.497 643 Q N -0.513 119.267 119.800 -0.033 0.000 2.226 643 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 643 Q C 2.259 178.210 176.000 -0.082 0.000 0.975 643 Q CA 1.649 57.385 55.803 -0.112 0.000 0.866 643 Q CB -0.463 28.251 28.738 -0.040 0.000 0.915 643 Q HN 0.357 nan 8.270 nan 0.000 0.440 644 V N -0.894 118.996 119.914 -0.041 0.000 2.331 644 V HA -0.153 3.967 4.120 0.000 0.000 0.242 644 V C 1.998 178.073 176.094 -0.032 0.000 1.034 644 V CA 1.570 63.859 62.300 -0.018 0.000 1.027 644 V CB -0.501 31.329 31.823 0.012 0.000 0.667 644 V HN 0.257 nan 8.190 nan 0.000 0.457 645 S N -0.646 115.043 115.700 -0.019 0.000 2.359 645 S HA -0.281 4.189 4.470 0.000 0.000 0.224 645 S C 1.880 176.452 174.600 -0.047 0.000 1.035 645 S CA 2.276 60.491 58.200 0.025 0.000 1.018 645 S CB -0.534 62.754 63.200 0.148 0.000 0.876 645 S HN 0.678 nan 8.310 nan 0.000 0.448 646 Y N 2.252 122.241 120.300 -0.518 0.000 2.165 646 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 646 Y C 2.395 178.135 175.900 -0.266 0.000 1.155 646 Y CA 1.157 58.904 58.100 -0.588 0.000 1.164 646 Y CB -0.642 37.197 38.460 -1.034 0.000 0.978 646 Y HN 0.225 nan 8.280 nan 0.000 0.513 647 A N 0.433 123.231 122.820 -0.038 0.000 1.940 647 A HA -0.174 4.146 4.320 0.000 0.000 0.219 647 A C 2.241 179.753 177.584 -0.120 0.000 1.176 647 A CA 1.873 53.884 52.037 -0.042 0.000 0.631 647 A CB -1.096 17.905 19.000 0.001 0.000 0.814 647 A HN 0.586 nan 8.150 nan 0.000 0.446 648 L N -2.276 118.866 121.223 -0.134 0.000 2.017 648 L HA -0.160 4.180 4.340 0.000 0.000 0.208 648 L C 2.507 179.123 176.870 -0.422 0.000 1.073 648 L CA 1.364 56.096 54.840 -0.179 0.000 0.745 648 L CB -0.656 41.310 42.059 -0.154 0.000 0.894 648 L HN 0.360 nan 8.230 nan 0.000 0.432 649 F N 0.553 120.003 119.950 -0.833 0.000 2.102 649 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 649 F C 2.645 178.142 175.800 -0.504 0.000 1.105 649 F CA 1.579 58.986 58.000 -0.989 0.000 1.239 649 F CB -0.338 38.152 39.000 -0.850 0.000 0.991 649 F HN -0.089 nan 8.300 nan 0.000 0.474 650 K N 0.317 120.518 120.400 -0.333 0.000 2.209 650 K HA -0.048 4.272 4.320 0.000 0.000 0.204 650 K C 2.074 178.607 176.600 -0.112 0.000 1.048 650 K CA 1.201 57.326 56.287 -0.271 0.000 0.940 650 K CB -0.781 31.502 32.500 -0.362 0.000 0.729 650 K HN 0.228 nan 8.250 nan 0.000 0.451 651 G N -0.933 107.816 108.800 -0.086 0.000 2.920 651 G HA2 0.106 4.066 3.960 0.000 0.000 0.208 651 G HA3 0.106 4.066 3.960 0.000 0.000 0.208 651 G C 0.021 174.930 174.900 0.016 0.000 1.159 651 G CA 0.272 45.358 45.100 -0.024 0.000 0.784 651 G HN 0.365 nan 8.290 nan 0.000 0.535 652 A N 0.340 123.189 122.820 0.049 0.000 2.350 652 A HA 0.453 4.773 4.320 0.000 0.000 0.293 652 A C 0.701 178.311 177.584 0.044 0.000 1.231 652 A CA -0.437 51.652 52.037 0.086 0.000 0.883 652 A CB 0.026 19.162 19.000 0.227 0.000 1.133 652 A HN 0.370 nan 8.150 nan 0.000 0.533 653 N N 1.541 120.255 118.700 0.023 0.000 2.322 653 N HA 0.185 4.925 4.740 0.000 0.000 0.181 653 N C 1.169 176.690 175.510 0.017 0.000 1.088 653 N CA 0.534 53.597 53.050 0.021 0.000 0.885 653 N CB 0.608 39.105 38.487 0.016 0.000 1.013 653 N HN 0.678 nan 8.380 nan 0.000 0.472 654 G N 0.230 109.030 108.800 0.000 0.000 2.890 654 G HA2 0.163 4.123 3.960 0.000 0.000 0.199 654 G HA3 0.163 4.123 3.960 0.000 0.000 0.199 654 G C -0.661 174.214 174.900 -0.041 0.000 1.729 654 G CA -0.297 44.797 45.100 -0.009 0.000 0.767 654 G HN -0.158 nan 8.290 nan 0.000 0.804 655 K N 0.886 121.249 120.400 -0.061 0.000 2.451 655 K HA 0.420 4.740 4.320 0.000 0.000 0.280 655 K C -0.815 175.680 176.600 -0.174 0.000 1.020 655 K CA 0.187 56.413 56.287 -0.101 0.000 1.008 655 K CB 1.388 33.831 32.500 -0.096 0.000 0.917 655 K HN 0.086 nan 8.250 nan 0.000 0.478 656 V N 1.850 121.632 119.914 -0.220 0.000 2.525 656 V HA 0.210 4.330 4.120 0.000 0.000 0.299 656 V C -0.383 175.493 176.094 -0.364 0.000 1.034 656 V CA -0.678 61.398 62.300 -0.374 0.000 0.863 656 V CB 1.914 33.571 31.823 -0.277 0.000 0.999 656 V HN 0.754 nan 8.190 nan 0.000 0.423 657 S N 6.868 122.271 115.700 -0.494 0.000 2.659 657 S HA 0.801 5.271 4.470 0.000 0.000 0.312 657 S C -0.781 173.574 174.600 -0.408 0.000 1.114 657 S CA -0.572 57.421 58.200 -0.345 0.000 1.063 657 S CB 0.655 63.699 63.200 -0.261 0.000 0.996 657 S HN 0.635 nan 8.310 nan 0.000 0.478 658 M N 3.353 122.793 119.600 -0.267 0.000 2.602 658 M HA 0.531 5.011 4.480 0.000 0.000 0.312 658 M C -0.651 175.553 176.300 -0.159 0.000 1.181 658 M CA -0.661 54.515 55.300 -0.206 0.000 0.910 658 M CB 2.316 34.853 32.600 -0.105 0.000 1.723 658 M HN 0.511 nan 8.290 nan 0.000 0.459 659 E N 1.368 121.479 120.200 -0.148 0.000 2.179 659 E HA 0.694 5.044 4.350 0.000 0.000 0.275 659 E C -1.402 175.049 176.600 -0.249 0.000 0.945 659 E CA -0.753 55.538 56.400 -0.181 0.000 0.792 659 E CB 2.747 32.378 29.700 -0.116 0.000 1.125 659 E HN 0.352 nan 8.360 nan 0.000 0.397 660 V N 1.315 120.932 119.914 -0.494 0.000 2.971 660 V HA 0.450 4.570 4.120 0.000 0.000 0.309 660 V C -0.348 175.380 176.094 -0.610 0.000 1.130 660 V CA -0.821 61.109 62.300 -0.616 0.000 0.964 660 V CB 2.242 33.465 31.823 -1.000 0.000 1.029 660 V HN 0.672 nan 8.190 nan 0.000 0.427 661 T N 2.215 116.625 114.554 -0.239 0.000 2.876 661 T HA 0.562 4.912 4.350 0.000 0.000 0.289 661 T C -0.687 174.092 174.700 0.131 0.000 1.014 661 T CA -0.637 61.457 62.100 -0.009 0.000 0.986 661 T CB 1.353 70.228 68.868 0.012 0.000 1.021 661 T HN 0.756 nan 8.240 nan 0.000 0.458 662 R N 4.994 125.644 120.500 0.251 0.000 2.233 662 R HA 0.408 4.748 4.340 0.000 0.000 0.334 662 R C -2.081 174.288 176.300 0.116 0.000 1.037 662 R CA -1.763 54.463 56.100 0.210 0.000 0.920 662 R CB 0.752 31.186 30.300 0.223 0.000 1.137 662 R HN 0.378 nan 8.270 nan 0.000 0.492 663 P HA 0.103 nan 4.420 nan 0.000 0.230 663 P C -1.248 176.078 177.300 0.043 0.000 1.791 663 P CA -0.057 63.076 63.100 0.054 0.000 1.020 663 P CB 0.080 31.805 31.700 0.042 0.000 1.977 664 K N 2.595 123.022 120.400 0.044 0.000 2.540 664 K HA 0.363 4.683 4.320 0.000 0.000 0.218 664 K C -1.836 174.780 176.600 0.026 0.000 1.017 664 K CA -1.253 55.053 56.287 0.032 0.000 1.029 664 K CB 0.742 33.260 32.500 0.031 0.000 1.348 664 K HN 0.282 nan 8.250 nan 0.000 0.508 665 P HA 0.000 nan 4.420 nan 0.000 0.216 665 P CA 0.000 63.111 63.100 0.018 0.000 0.800 665 P CB 0.000 31.710 31.700 0.016 0.000 0.726