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 1q3p_1_A DATA FIRST_RESID 584 DATA SEQUENCE DYIIKEKTVL LQKKDSEGFG FVLRGAXXXX XIEEFTPTPA FPALQYLESV DATA SEQUENCE DEGGVAWRAG LRMGDFLIEV NGQNVVKVGH RQVVNMIRQG GNTLMVKVVM DATA SEQUENCE VTR 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 584 D HA 0.000 nan 4.640 nan 0.000 0.175 584 D C 0.000 176.231 176.300 -0.115 0.000 2.045 584 D CA 0.000 53.955 54.000 -0.075 0.000 0.868 584 D CB 0.000 40.726 40.800 -0.123 0.000 0.688 585 Y N 0.310 120.605 120.300 -0.008 0.000 2.101 585 Y HA 0.165 4.712 4.550 -0.004 0.000 0.312 585 Y C -1.100 174.795 175.900 -0.009 0.000 1.256 585 Y CA -0.724 57.370 58.100 -0.010 0.000 1.540 585 Y CB 0.854 39.305 38.460 -0.015 0.000 1.304 585 Y HN -0.081 nan 8.280 nan 0.000 0.375 586 I N 6.060 126.744 120.570 0.190 0.000 2.362 586 I HA 0.463 4.631 4.170 -0.002 0.000 0.289 586 I C -0.541 175.620 176.117 0.073 0.000 0.994 586 I CA -0.571 60.788 61.300 0.098 0.000 1.158 586 I CB 1.358 39.396 38.000 0.065 0.000 1.315 586 I HN 0.391 nan 8.210 nan 0.000 0.451 587 I N 6.476 127.068 120.570 0.036 0.000 2.389 587 I HA 0.317 4.485 4.170 -0.002 0.000 0.288 587 I C -0.147 175.979 176.117 0.015 0.000 0.999 587 I CA -0.732 60.576 61.300 0.013 0.000 1.129 587 I CB 1.785 39.769 38.000 -0.028 0.000 1.288 587 I HN 0.477 nan 8.210 nan 0.000 0.444 588 K N 6.605 127.019 120.400 0.023 0.000 2.253 588 K HA 0.329 4.648 4.320 -0.002 0.000 0.277 588 K C -0.603 176.005 176.600 0.012 0.000 1.053 588 K CA -0.350 55.946 56.287 0.015 0.000 0.892 588 K CB 1.160 33.670 32.500 0.016 0.000 1.102 588 K HN 0.593 nan 8.250 nan 0.000 0.469 589 E N 4.290 124.491 120.200 0.003 0.000 2.244 589 E HA 0.391 4.740 4.350 -0.002 0.000 0.266 589 E C -1.601 174.992 176.600 -0.011 0.000 0.914 589 E CA -0.836 55.563 56.400 -0.001 0.000 0.794 589 E CB 1.277 30.976 29.700 -0.002 0.000 1.210 589 E HN 0.643 nan 8.360 nan 0.000 0.414 590 K N 0.496 120.886 120.400 -0.017 0.000 2.610 590 K HA 0.365 4.684 4.320 -0.002 0.000 0.278 590 K C -1.679 174.902 176.600 -0.031 0.000 0.964 590 K CA -0.872 55.399 56.287 -0.026 0.000 0.859 590 K CB 1.650 34.130 32.500 -0.034 0.000 1.434 590 K HN 0.301 nan 8.250 nan 0.000 0.410 591 T N 1.576 116.111 114.554 -0.032 0.000 2.792 591 T HA 0.551 4.900 4.350 -0.002 0.000 0.280 591 T C -0.685 173.990 174.700 -0.041 0.000 0.990 591 T CA -0.630 61.449 62.100 -0.036 0.000 0.960 591 T CB 1.209 70.061 68.868 -0.027 0.000 0.939 591 T HN 0.560 nan 8.240 nan 0.000 0.439 592 V N 1.787 121.669 119.914 -0.052 0.000 2.914 592 V HA 0.863 4.982 4.120 -0.002 0.000 0.314 592 V C -1.059 175.006 176.094 -0.049 0.000 1.084 592 V CA -1.307 60.963 62.300 -0.050 0.000 0.963 592 V CB 1.891 33.676 31.823 -0.064 0.000 1.025 592 V HN 0.660 nan 8.190 nan 0.000 0.432 593 L N 3.590 124.795 121.223 -0.029 0.000 2.307 593 L HA 0.706 5.044 4.340 -0.002 0.000 0.284 593 L C -0.797 176.076 176.870 0.005 0.000 1.023 593 L CA -0.273 54.557 54.840 -0.016 0.000 0.810 593 L CB 1.104 43.164 42.059 0.001 0.000 1.231 593 L HN 0.738 nan 8.230 nan 0.000 0.423 594 L N 5.210 126.437 121.223 0.006 0.000 2.346 594 L HA 0.576 4.915 4.340 -0.002 0.000 0.276 594 L C -0.607 176.380 176.870 0.194 0.000 1.006 594 L CA -0.611 54.283 54.840 0.090 0.000 0.817 594 L CB 1.803 43.877 42.059 0.026 0.000 1.272 594 L HN 0.614 nan 8.230 nan 0.000 0.421 595 Q N 3.601 123.538 119.800 0.228 0.000 2.303 595 Q HA 0.349 4.688 4.340 -0.002 0.000 0.267 595 Q C -1.156 174.953 176.000 0.182 0.000 1.011 595 Q CA -0.656 55.273 55.803 0.210 0.000 0.740 595 Q CB 3.149 31.956 28.738 0.117 0.000 1.250 595 Q HN 0.581 nan 8.270 nan 0.000 0.458 596 K N 0.890 121.376 120.400 0.143 0.000 2.280 596 K HA 0.613 4.931 4.320 -0.002 0.000 0.234 596 K C -0.730 175.833 176.600 -0.061 0.000 1.028 596 K CA -0.983 55.288 56.287 -0.026 0.000 0.882 596 K CB 1.883 34.200 32.500 -0.305 0.000 1.194 596 K HN 0.119 nan 8.250 nan 0.000 0.458 597 K N 0.793 121.145 120.400 -0.081 0.000 2.118 597 K HA 0.103 4.422 4.320 -0.002 0.000 0.267 597 K C 0.176 176.714 176.600 -0.102 0.000 0.991 597 K CA -0.618 55.630 56.287 -0.066 0.000 0.916 597 K CB 1.096 33.570 32.500 -0.044 0.000 1.041 597 K HN 0.584 nan 8.250 nan 0.000 0.455 598 D N 1.090 121.444 120.400 -0.077 0.000 2.192 598 D HA -0.267 4.372 4.640 -0.002 0.000 0.189 598 D C 1.784 178.027 176.300 -0.095 0.000 1.007 598 D CA 2.372 56.323 54.000 -0.082 0.000 0.859 598 D CB -0.150 40.619 40.800 -0.052 0.000 0.936 598 D HN 0.615 nan 8.370 nan 0.000 0.447 599 S N 1.047 116.701 115.700 -0.077 0.000 2.359 599 S HA -0.192 4.276 4.470 -0.002 0.000 0.224 599 S C 1.200 175.742 174.600 -0.097 0.000 1.035 599 S CA 0.907 59.063 58.200 -0.074 0.000 1.018 599 S CB -0.538 62.630 63.200 -0.055 0.000 0.876 599 S HN 0.554 nan 8.310 nan 0.000 0.448 600 E N 1.389 121.522 120.200 -0.113 0.000 2.622 600 E HA 0.567 4.916 4.350 -0.002 0.000 0.255 600 E C 0.361 176.828 176.600 -0.222 0.000 1.313 600 E CA -0.699 55.621 56.400 -0.134 0.000 1.011 600 E CB 0.415 30.052 29.700 -0.104 0.000 1.173 600 E HN 0.360 nan 8.360 nan 0.000 0.601 601 G N -1.063 107.599 108.800 -0.230 0.000 2.735 601 G HA2 0.373 4.332 3.960 -0.002 0.000 0.301 601 G HA3 0.373 4.332 3.960 -0.002 0.000 0.301 601 G C -0.390 174.308 174.900 -0.337 0.000 1.279 601 G CA -0.973 43.916 45.100 -0.350 0.000 1.019 601 G HN 0.538 nan 8.290 nan 0.000 0.497 602 F N 0.340 120.219 119.950 -0.118 0.000 2.407 602 F HA 0.202 4.728 4.527 -0.001 0.000 0.299 602 F C 2.074 177.896 175.800 0.037 0.000 1.097 602 F CA 1.192 59.179 58.000 -0.021 0.000 1.422 602 F CB 0.305 39.316 39.000 0.019 0.000 1.067 602 F HN 0.703 nan 8.300 nan 0.000 0.539 603 G N 0.982 109.816 108.800 0.056 0.000 2.414 603 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.256 603 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.256 603 G C -0.527 174.511 174.900 0.230 0.000 1.128 603 G CA -0.130 45.033 45.100 0.104 0.000 0.944 603 G HN 0.476 nan 8.290 nan 0.000 0.500 604 F N -2.432 117.582 119.950 0.107 0.000 2.719 604 F HA 0.742 5.269 4.527 -0.001 0.000 0.309 604 F C -0.974 174.851 175.800 0.042 0.000 1.138 604 F CA -1.978 56.066 58.000 0.073 0.000 0.943 604 F CB 1.120 40.160 39.000 0.067 0.000 1.304 604 F HN 0.240 nan 8.300 nan 0.000 0.445 605 V N 3.205 123.307 119.914 0.312 0.000 2.384 605 V HA 0.493 4.612 4.120 -0.002 0.000 0.287 605 V C -0.822 175.396 176.094 0.208 0.000 1.020 605 V CA -0.590 61.812 62.300 0.170 0.000 0.850 605 V CB 1.372 33.234 31.823 0.065 0.000 0.987 605 V HN 0.803 nan 8.190 nan 0.000 0.436 606 L N 6.641 127.999 121.223 0.227 0.000 2.257 606 L HA 0.605 4.944 4.340 -0.002 0.000 0.290 606 L C -0.025 176.890 176.870 0.075 0.000 1.044 606 L CA 0.203 55.133 54.840 0.151 0.000 0.810 606 L CB 0.802 43.020 42.059 0.264 0.000 1.193 606 L HN 0.708 nan 8.230 nan 0.000 0.425 607 R N 3.659 123.987 120.500 -0.287 0.000 2.637 607 R HA 0.835 5.174 4.340 -0.002 0.000 0.291 607 R C -0.459 175.604 176.300 -0.396 0.000 0.963 607 R CA 0.055 55.906 56.100 -0.415 0.000 0.901 607 R CB 1.722 31.682 30.300 -0.567 0.000 1.160 607 R HN 0.820 nan 8.270 nan 0.000 0.457 608 G N 1.476 110.169 108.800 -0.179 0.000 3.331 608 G HA2 0.569 4.528 3.960 -0.002 0.000 0.153 608 G HA3 0.569 4.528 3.960 -0.002 0.000 0.153 608 G C -1.432 173.497 174.900 0.048 0.000 1.216 608 G CA 0.233 45.366 45.100 0.055 0.000 1.426 608 G HN 0.883 nan 8.290 nan 0.000 0.705 616 E N 0.086 120.331 120.200 0.075 0.000 3.769 616 E HA 0.063 4.412 4.350 -0.002 0.000 0.265 616 E C -0.639 176.010 176.600 0.081 0.000 1.260 616 E CA -0.272 56.167 56.400 0.065 0.000 1.835 616 E CB 0.363 30.091 29.700 0.047 0.000 1.819 616 E HN 0.572 nan 8.360 nan 0.000 0.824 617 E N 1.935 122.174 120.200 0.066 0.000 1.944 617 E HA 0.097 4.446 4.350 -0.002 0.000 0.272 617 E C -1.399 175.246 176.600 0.075 0.000 1.195 617 E CA -0.137 56.296 56.400 0.054 0.000 0.926 617 E CB -0.203 29.506 29.700 0.016 0.000 1.051 617 E HN -0.005 nan 8.360 nan 0.000 0.404 618 F N 3.589 123.498 119.950 -0.069 0.000 2.404 618 F HA 0.452 4.978 4.527 -0.001 0.000 0.339 618 F C -0.405 175.308 175.800 -0.145 0.000 1.105 618 F CA -0.531 57.390 58.000 -0.132 0.000 1.087 618 F CB 1.504 40.410 39.000 -0.155 0.000 1.143 618 F HN 0.217 nan 8.300 nan 0.000 0.491 619 T N 7.786 121.715 114.554 -1.041 0.000 2.912 619 T HA 0.318 4.667 4.350 -0.002 0.000 0.326 619 T C -2.589 171.364 174.700 -1.246 0.000 1.080 619 T CA -1.239 60.363 62.100 -0.830 0.000 1.000 619 T CB 0.906 69.509 68.868 -0.441 0.000 1.008 619 T HN 0.339 nan 8.240 nan 0.000 0.473 620 P HA 0.119 nan 4.420 nan 0.000 0.264 620 P C -0.032 176.999 177.300 -0.449 0.000 1.179 620 P CA 0.146 62.827 63.100 -0.698 0.000 0.763 620 P CB 0.396 31.956 31.700 -0.233 0.000 0.806 621 T N -0.382 113.979 114.554 -0.322 0.000 2.896 621 T HA 0.486 4.834 4.350 -0.002 0.000 0.297 621 T C -2.414 172.123 174.700 -0.272 0.000 1.108 621 T CA -2.348 59.609 62.100 -0.239 0.000 1.004 621 T CB 1.802 70.584 68.868 -0.144 0.000 1.159 621 T HN -0.033 nan 8.240 nan 0.000 0.499 622 P HA -0.023 nan 4.420 nan 0.000 0.215 622 P C 1.606 178.577 177.300 -0.549 0.000 1.157 622 P CA 1.799 64.520 63.100 -0.632 0.000 0.874 622 P CB -0.180 30.767 31.700 -1.255 0.000 0.790 623 A N -2.026 120.523 122.820 -0.451 0.000 2.014 623 A HA -0.062 4.256 4.320 -0.002 0.000 0.218 623 A C 1.241 178.762 177.584 -0.105 0.000 1.163 623 A CA 0.738 52.701 52.037 -0.124 0.000 0.652 623 A CB -1.096 17.974 19.000 0.117 0.000 0.808 623 A HN 0.290 nan 8.150 nan 0.000 0.449 624 F N 0.863 120.638 119.950 -0.292 0.000 2.523 624 F HA 0.276 4.802 4.527 -0.002 0.000 0.322 624 F C -1.946 173.705 175.800 -0.248 0.000 1.361 624 F CA -2.311 55.525 58.000 -0.274 0.000 1.151 624 F CB 1.585 40.598 39.000 0.021 0.000 1.391 624 F HN 0.078 nan 8.300 nan 0.000 0.566 625 P HA -0.045 nan 4.420 nan 0.000 0.218 625 P C 0.160 177.498 177.300 0.065 0.000 1.149 625 P CA 1.046 64.020 63.100 -0.208 0.000 0.817 625 P CB 0.634 32.130 31.700 -0.341 0.000 0.785 626 A N -1.589 121.287 122.820 0.095 0.000 2.564 626 A HA 0.478 4.797 4.320 -0.002 0.000 0.288 626 A C 0.663 178.256 177.584 0.015 0.000 1.164 626 A CA -0.536 51.571 52.037 0.117 0.000 0.712 626 A CB 0.104 19.233 19.000 0.214 0.000 1.303 626 A HN -0.168 nan 8.150 nan 0.000 0.418 627 L N -0.279 120.787 121.223 -0.261 0.000 2.068 627 L HA 0.057 4.396 4.340 -0.002 0.000 0.204 627 L C 0.664 177.666 176.870 0.220 0.000 1.076 627 L CA 1.613 56.362 54.840 -0.152 0.000 0.753 627 L CB -1.080 40.828 42.059 -0.251 0.000 0.910 627 L HN 0.633 nan 8.230 nan 0.000 0.439 628 Q N 0.350 120.261 119.800 0.185 0.000 2.241 628 Q HA 0.433 4.772 4.340 -0.002 0.000 0.254 628 Q C -0.908 175.197 176.000 0.176 0.000 0.917 628 Q CA -0.339 55.558 55.803 0.157 0.000 0.919 628 Q CB 1.421 30.207 28.738 0.080 0.000 1.237 628 Q HN 0.314 nan 8.270 nan 0.000 0.434 629 Y N -1.799 118.432 120.300 -0.115 0.000 2.655 629 Y HA 0.610 5.159 4.550 -0.002 0.000 0.336 629 Y C -1.172 174.589 175.900 -0.233 0.000 1.154 629 Y CA -1.437 56.453 58.100 -0.349 0.000 1.055 629 Y CB 1.075 38.999 38.460 -0.894 0.000 1.295 629 Y HN 0.368 nan 8.280 nan 0.000 0.465 630 L N 2.655 123.780 121.223 -0.163 0.000 2.268 630 L HA 0.279 4.618 4.340 -0.002 0.000 0.289 630 L C 1.208 178.047 176.870 -0.051 0.000 1.064 630 L CA -0.043 54.706 54.840 -0.152 0.000 0.824 630 L CB 1.323 43.286 42.059 -0.160 0.000 1.202 630 L HN 0.942 nan 8.230 nan 0.000 0.433 631 E N 2.552 122.663 120.200 -0.149 0.000 2.107 631 E HA -0.086 4.263 4.350 -0.002 0.000 0.191 631 E C 0.137 176.761 176.600 0.040 0.000 0.982 631 E CA 0.753 57.133 56.400 -0.035 0.000 0.809 631 E CB 0.496 30.125 29.700 -0.118 0.000 0.756 631 E HN 0.685 nan 8.360 nan 0.000 0.459 632 S N -0.915 114.818 115.700 0.055 0.000 2.537 632 S HA 0.522 4.991 4.470 -0.002 0.000 0.271 632 S C -0.996 173.695 174.600 0.151 0.000 1.148 632 S CA -1.058 57.196 58.200 0.090 0.000 0.868 632 S CB 2.200 65.443 63.200 0.071 0.000 1.115 632 S HN -0.041 nan 8.310 nan 0.000 0.461 633 V N 2.113 122.128 119.914 0.169 0.000 2.482 633 V HA 0.393 4.512 4.120 -0.002 0.000 0.295 633 V C -1.098 175.132 176.094 0.227 0.000 1.026 633 V CA -0.816 61.630 62.300 0.243 0.000 0.856 633 V CB 1.646 33.622 31.823 0.255 0.000 1.001 633 V HN 0.968 nan 8.190 nan 0.000 0.424 634 D N 3.940 124.451 120.400 0.186 0.000 2.412 634 D HA 0.096 4.735 4.640 -0.002 0.000 0.257 634 D C 0.456 176.777 176.300 0.034 0.000 1.217 634 D CA 0.295 54.346 54.000 0.086 0.000 0.897 634 D CB 0.859 41.696 40.800 0.062 0.000 1.132 634 D HN 0.602 nan 8.370 nan 0.000 0.493 635 E N 0.412 120.499 120.200 -0.188 0.000 2.452 635 E HA 0.249 4.597 4.350 -0.002 0.000 0.261 635 E C 1.350 177.539 176.600 -0.685 0.000 0.987 635 E CA 0.247 56.182 56.400 -0.775 0.000 0.926 635 E CB 0.406 29.705 29.700 -0.669 0.000 0.934 635 E HN 0.668 nan 8.360 nan 0.000 0.452 636 G N 2.415 110.601 108.800 -1.023 0.000 2.189 636 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.267 636 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.267 636 G C 0.617 175.550 174.900 0.055 0.000 0.975 636 G CA -0.010 44.886 45.100 -0.339 0.000 0.644 636 G HN 0.807 nan 8.290 nan 0.000 0.537 637 G N -1.138 107.755 108.800 0.155 0.000 2.621 637 G HA2 0.531 4.490 3.960 -0.002 0.000 0.271 637 G HA3 0.531 4.490 3.960 -0.002 0.000 0.271 637 G C 1.301 176.359 174.900 0.264 0.000 1.236 637 G CA 0.356 45.566 45.100 0.183 0.000 0.958 637 G HN 0.694 nan 8.290 nan 0.000 0.512 638 V N 1.070 121.114 119.914 0.217 0.000 2.233 638 V HA -0.244 3.875 4.120 -0.002 0.000 0.247 638 V C 3.348 179.606 176.094 0.274 0.000 1.050 638 V CA 2.743 65.185 62.300 0.236 0.000 1.010 638 V CB -1.244 30.731 31.823 0.254 0.000 0.637 638 V HN 0.825 nan 8.190 nan 0.000 0.444 639 A N -1.156 121.867 122.820 0.339 0.000 1.883 639 A HA -0.306 4.013 4.320 -0.002 0.000 0.217 639 A C 1.977 179.684 177.584 0.205 0.000 1.186 639 A CA 2.210 54.426 52.037 0.298 0.000 0.624 639 A CB -1.022 18.259 19.000 0.467 0.000 0.822 639 A HN 0.736 nan 8.150 nan 0.000 0.444 640 W N 0.581 121.947 121.300 0.110 0.000 2.355 640 W HA -0.171 4.489 4.660 -0.001 0.000 0.309 640 W C 2.467 179.017 176.519 0.052 0.000 1.206 640 W CA 2.034 59.420 57.345 0.068 0.000 1.284 640 W CB -0.107 29.390 29.460 0.063 0.000 1.145 640 W HN 0.224 nan 8.180 nan 0.000 0.502 641 R N -0.152 120.576 120.500 0.379 0.000 2.120 641 R HA -0.116 4.223 4.340 -0.002 0.000 0.234 641 R C 2.214 178.501 176.300 -0.021 0.000 1.123 641 R CA 1.328 57.553 56.100 0.209 0.000 0.975 641 R CB -0.900 29.563 30.300 0.272 0.000 0.866 641 R HN 0.242 nan 8.270 nan 0.000 0.446 642 A N 0.015 122.835 122.820 -0.001 0.000 2.119 642 A HA 0.092 4.410 4.320 -0.002 0.000 0.217 642 A C 1.492 179.002 177.584 -0.123 0.000 1.153 642 A CA 1.260 53.275 52.037 -0.036 0.000 0.692 642 A CB -0.057 18.947 19.000 0.006 0.000 0.799 642 A HN 0.491 nan 8.150 nan 0.000 0.458 643 G N -2.016 106.642 108.800 -0.236 0.000 2.175 643 G HA2 -0.128 3.830 3.960 -0.002 0.000 0.182 643 G HA3 -0.128 3.830 3.960 -0.002 0.000 0.182 643 G C -0.017 174.731 174.900 -0.253 0.000 1.003 643 G CA -0.054 44.871 45.100 -0.292 0.000 0.666 643 G HN 0.337 nan 8.290 nan 0.000 0.506 644 L N 0.929 122.025 121.223 -0.212 0.000 2.371 644 L HA 0.738 5.076 4.340 -0.002 0.000 0.272 644 L C 0.695 177.476 176.870 -0.147 0.000 1.124 644 L CA -0.590 54.152 54.840 -0.163 0.000 0.816 644 L CB 0.875 42.846 42.059 -0.148 0.000 1.129 644 L HN 0.064 nan 8.230 nan 0.000 0.448 645 R N 2.556 122.996 120.500 -0.100 0.000 2.799 645 R HA 0.500 4.839 4.340 -0.002 0.000 0.270 645 R C -0.794 175.499 176.300 -0.010 0.000 1.010 645 R CA -1.148 54.932 56.100 -0.033 0.000 0.916 645 R CB 1.698 31.973 30.300 -0.042 0.000 1.228 645 R HN 0.568 nan 8.270 nan 0.000 0.469 646 M N 0.680 120.302 119.600 0.036 0.000 2.245 646 M HA 0.010 4.489 4.480 -0.002 0.000 0.335 646 M C 1.200 177.504 176.300 0.006 0.000 1.155 646 M CA 2.138 57.459 55.300 0.035 0.000 1.055 646 M CB 0.102 32.736 32.600 0.057 0.000 1.670 646 M HN 0.997 nan 8.290 nan 0.000 0.447 647 G N 1.397 110.192 108.800 -0.009 0.000 2.199 647 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.254 647 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.254 647 G C -0.206 174.599 174.900 -0.157 0.000 0.982 647 G CA -0.193 44.850 45.100 -0.095 0.000 0.632 647 G HN 0.702 nan 8.290 nan 0.000 0.529 648 D N 0.571 120.913 120.400 -0.096 0.000 2.401 648 D HA 0.427 5.066 4.640 -0.002 0.000 0.254 648 D C 0.283 176.520 176.300 -0.104 0.000 1.192 648 D CA 0.313 54.281 54.000 -0.055 0.000 0.885 648 D CB 0.201 40.949 40.800 -0.086 0.000 1.147 648 D HN 0.125 nan 8.370 nan 0.000 0.478 649 F N 1.989 121.967 119.950 0.046 0.000 2.394 649 F HA 0.227 4.753 4.527 -0.001 0.000 0.340 649 F C 0.430 176.243 175.800 0.021 0.000 1.105 649 F CA -0.916 57.133 58.000 0.082 0.000 1.124 649 F CB 0.796 39.849 39.000 0.089 0.000 1.145 649 F HN 0.058 nan 8.300 nan 0.000 0.505 650 L N 4.806 126.132 121.223 0.172 0.000 2.281 650 L HA 0.195 4.534 4.340 -0.002 0.000 0.285 650 L C 0.816 177.739 176.870 0.089 0.000 1.074 650 L CA 0.321 55.200 54.840 0.065 0.000 0.817 650 L CB 0.509 42.568 42.059 -0.000 0.000 1.168 650 L HN 0.584 nan 8.230 nan 0.000 0.434 651 I N 0.913 121.516 120.570 0.054 0.000 2.810 651 I HA 0.182 4.351 4.170 -0.002 0.000 0.262 651 I C 0.401 176.529 176.117 0.020 0.000 1.131 651 I CA 0.701 62.027 61.300 0.044 0.000 1.453 651 I CB -0.060 37.959 38.000 0.033 0.000 1.161 651 I HN 0.589 nan 8.210 nan 0.000 0.444 652 E N 0.241 120.442 120.200 0.001 0.000 2.308 652 E HA 0.497 4.846 4.350 -0.002 0.000 0.275 652 E C -1.368 175.217 176.600 -0.024 0.000 0.890 652 E CA -0.358 56.037 56.400 -0.008 0.000 0.754 652 E CB 3.466 33.160 29.700 -0.009 0.000 1.207 652 E HN -0.249 nan 8.360 nan 0.000 0.426 653 V N 2.940 122.840 119.914 -0.023 0.000 2.378 653 V HA 0.197 4.316 4.120 -0.002 0.000 0.288 653 V C 0.126 176.204 176.094 -0.027 0.000 1.016 653 V CA -0.649 61.630 62.300 -0.035 0.000 0.840 653 V CB 0.845 32.651 31.823 -0.029 0.000 0.994 653 V HN 0.864 nan 8.190 nan 0.000 0.431 654 N N 4.134 122.813 118.700 -0.034 0.000 2.721 654 N HA -0.250 4.489 4.740 -0.002 0.000 0.249 654 N C 1.126 176.628 175.510 -0.014 0.000 1.072 654 N CA 0.637 53.674 53.050 -0.022 0.000 0.710 654 N CB -0.729 37.750 38.487 -0.014 0.000 0.993 654 N HN 1.346 nan 8.380 nan 0.000 0.547 655 G N -1.511 107.280 108.800 -0.015 0.000 2.199 655 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.254 655 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.254 655 G C -0.219 174.677 174.900 -0.007 0.000 0.982 655 G CA 0.393 45.487 45.100 -0.010 0.000 0.632 655 G HN 0.402 nan 8.290 nan 0.000 0.529 656 Q N 0.869 120.665 119.800 -0.007 0.000 2.257 656 Q HA 0.346 4.685 4.340 -0.002 0.000 0.255 656 Q C -0.041 175.959 176.000 -0.001 0.000 0.920 656 Q CA -0.794 55.007 55.803 -0.003 0.000 0.927 656 Q CB 1.302 30.038 28.738 -0.002 0.000 1.229 656 Q HN 0.404 nan 8.270 nan 0.000 0.433 657 N N 1.777 120.479 118.700 0.003 0.000 2.497 657 N HA 0.039 4.777 4.740 -0.002 0.000 0.268 657 N C 0.266 175.783 175.510 0.012 0.000 1.171 657 N CA 0.131 53.186 53.050 0.008 0.000 0.948 657 N CB 0.967 39.460 38.487 0.010 0.000 1.069 657 N HN 0.475 nan 8.380 nan 0.000 0.460 658 V N 1.127 121.051 119.914 0.017 0.000 3.252 658 V HA 0.123 4.242 4.120 -0.002 0.000 0.320 658 V C 1.692 177.802 176.094 0.027 0.000 1.459 658 V CA -0.298 62.012 62.300 0.017 0.000 1.095 658 V CB -0.118 31.710 31.823 0.008 0.000 0.997 658 V HN 0.342 nan 8.190 nan 0.000 0.469 659 V N 0.965 120.905 119.914 0.044 0.000 2.313 659 V HA -0.275 3.844 4.120 -0.002 0.000 0.253 659 V C 2.268 178.396 176.094 0.057 0.000 1.070 659 V CA 2.896 65.239 62.300 0.071 0.000 1.057 659 V CB -0.531 31.349 31.823 0.095 0.000 0.653 659 V HN 0.712 nan 8.190 nan 0.000 0.450 660 K N -0.456 119.987 120.400 0.072 0.000 2.514 660 K HA 0.254 4.573 4.320 -0.002 0.000 0.207 660 K C -0.359 176.258 176.600 0.028 0.000 1.035 660 K CA -0.129 56.208 56.287 0.083 0.000 1.113 660 K CB 0.676 33.262 32.500 0.143 0.000 0.846 660 K HN 0.303 nan 8.250 nan 0.000 0.491 661 V N 0.657 120.575 119.914 0.006 0.000 2.644 661 V HA 0.354 4.473 4.120 -0.002 0.000 0.295 661 V C 0.911 177.009 176.094 0.007 0.000 1.053 661 V CA -0.908 61.397 62.300 0.009 0.000 0.987 661 V CB 1.494 33.321 31.823 0.007 0.000 1.006 661 V HN 0.349 nan 8.190 nan 0.000 0.472 662 G N -0.059 108.755 108.800 0.022 0.000 2.467 662 G HA2 0.227 4.186 3.960 -0.002 0.000 0.257 662 G HA3 0.227 4.186 3.960 -0.002 0.000 0.257 662 G C 0.611 175.548 174.900 0.063 0.000 1.227 662 G CA 0.042 45.171 45.100 0.047 0.000 0.835 662 G HN 0.965 nan 8.290 nan 0.000 0.556 663 H N 1.154 120.224 119.070 0.000 0.000 2.292 663 H HA -0.248 4.307 4.556 -0.002 0.000 0.292 663 H C 2.531 177.863 175.328 0.006 0.000 1.100 663 H CA 2.667 58.715 56.048 0.000 0.000 1.238 663 H CB 0.121 29.881 29.762 -0.004 0.000 1.355 663 H HN 0.582 nan 8.280 nan 0.000 0.484 664 R N -0.298 120.227 120.500 0.041 0.000 2.083 664 R HA -0.223 4.116 4.340 -0.002 0.000 0.237 664 R C 2.384 178.653 176.300 -0.052 0.000 1.137 664 R CA 2.035 58.125 56.100 -0.016 0.000 0.951 664 R CB -0.256 30.070 30.300 0.043 0.000 0.851 664 R HN 0.374 nan 8.270 nan 0.000 0.434 665 Q N 0.391 120.177 119.800 -0.024 0.000 2.084 665 Q HA -0.086 4.253 4.340 -0.002 0.000 0.202 665 Q C 1.976 177.952 176.000 -0.040 0.000 0.978 665 Q CA 1.973 57.763 55.803 -0.021 0.000 0.844 665 Q CB -0.218 28.518 28.738 -0.003 0.000 0.898 665 Q HN 0.293 nan 8.270 nan 0.000 0.426 666 V N -0.616 119.260 119.914 -0.064 0.000 2.307 666 V HA -0.207 3.912 4.120 -0.002 0.000 0.245 666 V C 2.323 178.364 176.094 -0.088 0.000 1.045 666 V CA 1.494 63.754 62.300 -0.067 0.000 1.024 666 V CB -0.642 31.139 31.823 -0.070 0.000 0.651 666 V HN 0.213 nan 8.190 nan 0.000 0.449 667 V N 0.722 120.533 119.914 -0.173 0.000 2.282 667 V HA -0.368 3.751 4.120 -0.002 0.000 0.249 667 V C 2.259 178.317 176.094 -0.061 0.000 1.057 667 V CA 2.677 64.886 62.300 -0.151 0.000 1.032 667 V CB -1.046 30.634 31.823 -0.238 0.000 0.645 667 V HN 0.730 nan 8.190 nan 0.000 0.447 668 N N -0.390 118.278 118.700 -0.053 0.000 2.104 668 N HA -0.215 4.524 4.740 -0.002 0.000 0.190 668 N C 1.959 177.465 175.510 -0.006 0.000 1.024 668 N CA 1.653 54.690 53.050 -0.021 0.000 0.853 668 N CB -0.104 38.373 38.487 -0.017 0.000 1.008 668 N HN 0.435 nan 8.380 nan 0.000 0.424 669 M N 0.382 119.976 119.600 -0.011 0.000 2.159 669 M HA -0.134 4.345 4.480 -0.002 0.000 0.263 669 M C 2.057 178.365 176.300 0.012 0.000 1.063 669 M CA 1.285 56.584 55.300 -0.001 0.000 1.110 669 M CB -0.240 32.356 32.600 -0.008 0.000 1.374 669 M HN 0.221 nan 8.290 nan 0.000 0.411 670 I N -0.496 120.083 120.570 0.016 0.000 2.252 670 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 670 I C 2.687 178.862 176.117 0.097 0.000 1.102 670 I CA 0.981 62.309 61.300 0.046 0.000 1.385 670 I CB -0.493 37.549 38.000 0.071 0.000 1.064 670 I HN 0.271 nan 8.210 nan 0.000 0.414 671 R N 0.938 121.478 120.500 0.067 0.000 2.080 671 R HA -0.206 4.133 4.340 -0.002 0.000 0.236 671 R C 2.210 178.548 176.300 0.063 0.000 1.137 671 R CA 1.591 57.730 56.100 0.065 0.000 0.943 671 R CB -0.852 29.463 30.300 0.025 0.000 0.846 671 R HN 0.537 nan 8.270 nan 0.000 0.431 672 Q N -0.659 119.166 119.800 0.042 0.000 2.156 672 Q HA -0.168 4.171 4.340 -0.002 0.000 0.211 672 Q C 2.051 178.080 176.000 0.048 0.000 0.995 672 Q CA 1.722 57.545 55.803 0.035 0.000 0.877 672 Q CB -0.505 28.246 28.738 0.022 0.000 0.920 672 Q HN 0.507 nan 8.270 nan 0.000 0.416 673 G N -0.446 108.393 108.800 0.065 0.000 2.586 673 G HA2 0.087 4.046 3.960 -0.002 0.000 0.215 673 G HA3 0.087 4.046 3.960 -0.002 0.000 0.215 673 G C 0.860 175.826 174.900 0.111 0.000 1.128 673 G CA 0.586 45.733 45.100 0.078 0.000 0.774 673 G HN 0.602 nan 8.290 nan 0.000 0.543 674 G N 0.786 109.656 108.800 0.116 0.000 2.557 674 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.292 674 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.292 674 G C 0.844 175.827 174.900 0.138 0.000 1.162 674 G CA 0.376 45.532 45.100 0.094 0.000 0.964 674 G HN 0.387 nan 8.290 nan 0.000 0.541 675 N N 2.299 121.067 118.700 0.113 0.000 2.235 675 N HA 0.252 4.990 4.740 -0.002 0.000 0.209 675 N C 0.562 176.246 175.510 0.290 0.000 1.122 675 N CA 1.300 54.409 53.050 0.098 0.000 0.845 675 N CB 0.594 39.088 38.487 0.011 0.000 1.004 675 N HN 1.050 nan 8.380 nan 0.000 0.499 676 T N -1.624 113.126 114.554 0.325 0.000 2.900 676 T HA 0.647 4.995 4.350 -0.002 0.000 0.295 676 T C -0.944 173.840 174.700 0.139 0.000 1.044 676 T CA -0.847 61.403 62.100 0.250 0.000 0.995 676 T CB 2.342 71.282 68.868 0.120 0.000 1.072 676 T HN -0.086 nan 8.240 nan 0.000 0.473 677 L N 2.609 123.802 121.223 -0.049 0.000 2.516 677 L HA 0.683 5.022 4.340 -0.002 0.000 0.267 677 L C -1.159 175.625 176.870 -0.143 0.000 0.957 677 L CA -0.872 53.836 54.840 -0.219 0.000 0.860 677 L CB 2.018 43.678 42.059 -0.665 0.000 1.265 677 L HN 1.048 nan 8.230 nan 0.000 0.403 678 M N 6.030 125.576 119.600 -0.090 0.000 2.149 678 M HA 0.705 5.183 4.480 -0.002 0.000 0.342 678 M C -1.885 174.366 176.300 -0.080 0.000 1.068 678 M CA -0.512 54.748 55.300 -0.066 0.000 0.991 678 M CB 1.400 33.979 32.600 -0.035 0.000 1.596 678 M HN 0.574 nan 8.290 nan 0.000 0.439 679 V N 5.548 125.408 119.914 -0.090 0.000 2.760 679 V HA 0.557 4.676 4.120 -0.002 0.000 0.309 679 V C -1.402 174.649 176.094 -0.073 0.000 1.077 679 V CA -0.697 61.547 62.300 -0.093 0.000 0.910 679 V CB 2.386 34.121 31.823 -0.146 0.000 1.008 679 V HN 0.942 nan 8.190 nan 0.000 0.424 680 K N 5.587 125.956 120.400 -0.051 0.000 2.213 680 K HA 0.784 5.103 4.320 -0.002 0.000 0.270 680 K C -0.877 175.708 176.600 -0.026 0.000 1.002 680 K CA -0.367 55.899 56.287 -0.034 0.000 0.868 680 K CB 1.630 34.118 32.500 -0.019 0.000 1.093 680 K HN 0.801 nan 8.250 nan 0.000 0.454 681 V N 1.076 120.977 119.914 -0.022 0.000 3.141 681 V HA 0.828 4.947 4.120 -0.002 0.000 0.312 681 V C -0.838 175.275 176.094 0.031 0.000 1.157 681 V CA -0.834 61.469 62.300 0.005 0.000 1.041 681 V CB 1.674 33.476 31.823 -0.034 0.000 1.071 681 V HN 0.579 nan 8.190 nan 0.000 0.441 682 V N -0.160 119.808 119.914 0.090 0.000 2.841 682 V HA 0.866 4.985 4.120 -0.002 0.000 0.310 682 V C -0.677 175.517 176.094 0.168 0.000 1.090 682 V CA -0.680 61.676 62.300 0.094 0.000 0.930 682 V CB 1.797 33.660 31.823 0.067 0.000 1.014 682 V HN 1.213 nan 8.190 nan 0.000 0.425 683 M N 4.437 124.106 119.600 0.114 0.000 2.125 683 M HA 0.661 5.140 4.480 -0.002 0.000 0.321 683 M C -1.047 175.320 176.300 0.111 0.000 0.983 683 M CA -0.494 54.885 55.300 0.131 0.000 0.934 683 M CB 1.511 34.149 32.600 0.065 0.000 1.542 683 M HN 0.618 nan 8.290 nan 0.000 0.424 684 V N 4.844 124.846 119.914 0.147 0.000 2.405 684 V HA 0.285 4.404 4.120 -0.002 0.000 0.264 684 V C 0.925 177.079 176.094 0.100 0.000 1.048 684 V CA 0.180 62.534 62.300 0.091 0.000 0.966 684 V CB 0.322 32.183 31.823 0.063 0.000 1.015 684 V HN 0.959 nan 8.190 nan 0.000 0.477 685 T N 1.723 116.328 114.554 0.085 0.000 3.174 685 T HA 0.210 4.559 4.350 -0.002 0.000 0.269 685 T C 0.654 175.399 174.700 0.075 0.000 1.017 685 T CA -0.570 61.573 62.100 0.071 0.000 0.899 685 T CB -0.005 68.894 68.868 0.051 0.000 1.077 685 T HN 0.488 nan 8.240 nan 0.000 0.552 686 R N 0.000 120.570 120.500 0.116 0.000 2.786 686 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 686 R CA 0.000 56.163 56.100 0.106 0.000 0.921 686 R CB 0.000 30.427 30.300 0.212 0.000 0.687 686 R HN 0.000 nan 8.270 nan 0.000 0.535