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 1q3o_1_A DATA FIRST_RESID 584 DATA SEQUENCE DYIIKEKTVL LQKKDSEGFG FVLRGAKAQT PIEEFTPTPA FPALQYLESV DATA SEQUENCE DEGGVAWRAG LRMGDFLIEV NGQNVVKVGH RQVVNMIRQG GNTLMVKVVM DATA SEQUENCE VTRH 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 0.000 176.163 176.300 -0.229 0.000 2.045 584 D CA 0.000 53.919 54.000 -0.135 0.000 0.868 584 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 585 Y N 1.845 122.134 120.300 -0.019 0.000 2.387 585 Y HA 0.577 5.126 4.550 -0.001 0.000 0.330 585 Y C 0.533 176.407 175.900 -0.044 0.000 1.133 585 Y CA -0.928 57.148 58.100 -0.039 0.000 1.152 585 Y CB 1.474 39.899 38.460 -0.058 0.000 1.215 585 Y HN 0.330 nan 8.280 nan 0.000 0.466 586 I N 4.103 124.737 120.570 0.108 0.000 2.410 586 I HA 0.466 4.636 4.170 -0.001 0.000 0.286 586 I C -1.428 174.709 176.117 0.034 0.000 1.009 586 I CA -0.984 60.343 61.300 0.044 0.000 1.111 586 I CB 0.376 38.381 38.000 0.008 0.000 1.262 586 I HN 0.457 nan 8.210 nan 0.000 0.443 587 I N 8.000 128.577 120.570 0.013 0.000 2.355 587 I HA 0.358 4.527 4.170 -0.001 0.000 0.288 587 I C -0.306 175.803 176.117 -0.014 0.000 0.999 587 I CA -0.763 60.528 61.300 -0.015 0.000 1.163 587 I CB 0.962 38.933 38.000 -0.049 0.000 1.316 587 I HN 0.410 nan 8.210 nan 0.000 0.454 588 K N 6.218 126.612 120.400 -0.010 0.000 2.253 588 K HA 0.323 4.643 4.320 -0.001 0.000 0.277 588 K C -0.297 176.295 176.600 -0.013 0.000 1.053 588 K CA -0.571 55.708 56.287 -0.013 0.000 0.892 588 K CB 1.699 34.190 32.500 -0.015 0.000 1.102 588 K HN 0.449 nan 8.250 nan 0.000 0.469 589 E N 4.407 124.597 120.200 -0.017 0.000 2.202 589 E HA 0.319 4.668 4.350 -0.001 0.000 0.272 589 E C -1.295 175.290 176.600 -0.024 0.000 0.951 589 E CA -0.595 55.795 56.400 -0.018 0.000 0.813 589 E CB 1.456 31.146 29.700 -0.017 0.000 1.151 589 E HN 0.691 nan 8.360 nan 0.000 0.398 590 K N 0.414 120.796 120.400 -0.029 0.000 2.587 590 K HA 0.405 4.725 4.320 -0.001 0.000 0.276 590 K C -1.475 175.101 176.600 -0.040 0.000 0.956 590 K CA -0.811 55.456 56.287 -0.035 0.000 0.857 590 K CB 1.275 33.749 32.500 -0.043 0.000 1.431 590 K HN 0.233 nan 8.250 nan 0.000 0.420 591 T N 1.700 116.232 114.554 -0.037 0.000 2.779 591 T HA 0.515 4.864 4.350 -0.001 0.000 0.280 591 T C -0.566 174.108 174.700 -0.043 0.000 0.987 591 T CA -0.633 61.443 62.100 -0.040 0.000 0.966 591 T CB 1.136 69.986 68.868 -0.030 0.000 0.933 591 T HN 0.528 nan 8.240 nan 0.000 0.442 592 V N 1.931 121.813 119.914 -0.054 0.000 2.914 592 V HA 0.850 4.969 4.120 -0.001 0.000 0.314 592 V C -0.996 175.074 176.094 -0.040 0.000 1.084 592 V CA -1.311 60.961 62.300 -0.047 0.000 0.963 592 V CB 1.861 33.648 31.823 -0.062 0.000 1.025 592 V HN 0.659 nan 8.190 nan 0.000 0.432 593 L N 3.864 125.078 121.223 -0.016 0.000 2.296 593 L HA 0.667 5.007 4.340 -0.001 0.000 0.286 593 L C -0.767 176.125 176.870 0.037 0.000 1.023 593 L CA -0.271 54.571 54.840 0.004 0.000 0.812 593 L CB 1.094 43.162 42.059 0.015 0.000 1.223 593 L HN 0.734 nan 8.230 nan 0.000 0.421 594 L N 4.907 126.166 121.223 0.061 0.000 2.313 594 L HA 0.566 4.906 4.340 -0.001 0.000 0.283 594 L C -0.640 176.393 176.870 0.271 0.000 1.013 594 L CA -0.609 54.336 54.840 0.174 0.000 0.816 594 L CB 1.664 43.851 42.059 0.213 0.000 1.236 594 L HN 0.613 nan 8.230 nan 0.000 0.419 595 Q N 4.107 124.046 119.800 0.231 0.000 2.325 595 Q HA 0.439 4.778 4.340 -0.001 0.000 0.270 595 Q C -1.103 174.974 176.000 0.129 0.000 1.020 595 Q CA -0.585 55.329 55.803 0.186 0.000 0.785 595 Q CB 1.930 30.731 28.738 0.104 0.000 1.259 595 Q HN 0.597 nan 8.270 nan 0.000 0.452 596 K N 1.301 121.729 120.400 0.047 0.000 2.378 596 K HA 0.643 4.962 4.320 -0.001 0.000 0.244 596 K C -0.794 175.745 176.600 -0.101 0.000 1.039 596 K CA -1.074 55.152 56.287 -0.102 0.000 0.863 596 K CB 1.711 33.973 32.500 -0.397 0.000 1.326 596 K HN 0.261 nan 8.250 nan 0.000 0.460 597 K N 0.477 120.811 120.400 -0.111 0.000 2.087 597 K HA 0.112 4.431 4.320 -0.001 0.000 0.255 597 K C 0.166 176.699 176.600 -0.112 0.000 0.988 597 K CA -0.712 55.525 56.287 -0.083 0.000 0.915 597 K CB 0.841 33.305 32.500 -0.060 0.000 1.043 597 K HN 0.540 nan 8.250 nan 0.000 0.457 598 D N 0.824 121.177 120.400 -0.078 0.000 2.133 598 D HA -0.156 4.484 4.640 -0.001 0.000 0.195 598 D C 1.502 177.749 176.300 -0.088 0.000 0.997 598 D CA 1.862 55.815 54.000 -0.077 0.000 0.840 598 D CB -0.030 40.742 40.800 -0.048 0.000 0.947 598 D HN 0.558 nan 8.370 nan 0.000 0.452 599 S N -0.088 115.566 115.700 -0.077 0.000 2.671 599 S HA 0.019 4.489 4.470 -0.001 0.000 0.220 599 S C 0.463 175.010 174.600 -0.089 0.000 0.951 599 S CA -0.358 57.799 58.200 -0.072 0.000 0.932 599 S CB -0.141 63.028 63.200 -0.052 0.000 0.777 599 S HN 0.408 nan 8.310 nan 0.000 0.508 600 E N -0.298 119.826 120.200 -0.126 0.000 2.378 600 E HA 0.731 5.080 4.350 -0.001 0.000 0.265 600 E C 0.026 176.491 176.600 -0.224 0.000 0.932 600 E CA -1.364 54.951 56.400 -0.142 0.000 0.795 600 E CB 1.077 30.704 29.700 -0.121 0.000 1.296 600 E HN 0.121 nan 8.360 nan 0.000 0.438 601 G N -0.234 108.443 108.800 -0.205 0.000 2.552 601 G HA2 0.344 4.303 3.960 -0.001 0.000 0.318 601 G HA3 0.344 4.303 3.960 -0.001 0.000 0.318 601 G C -0.472 174.248 174.900 -0.300 0.000 1.240 601 G CA -0.953 43.988 45.100 -0.265 0.000 1.002 601 G HN 0.521 nan 8.290 nan 0.000 0.493 602 F N 0.187 120.080 119.950 -0.096 0.000 2.661 602 F HA 0.215 4.741 4.527 -0.001 0.000 0.298 602 F C 2.121 177.967 175.800 0.077 0.000 1.137 602 F CA 0.953 58.955 58.000 0.002 0.000 1.454 602 F CB 0.406 39.429 39.000 0.039 0.000 1.103 602 F HN 0.674 nan 8.300 nan 0.000 0.577 603 G N 1.071 109.929 108.800 0.095 0.000 2.212 603 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.255 603 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.255 603 G C -0.281 174.771 174.900 0.254 0.000 1.062 603 G CA 0.196 45.379 45.100 0.138 0.000 0.815 603 G HN 0.468 nan 8.290 nan 0.000 0.497 604 F N -2.585 117.424 119.950 0.099 0.000 2.668 604 F HA 0.791 5.318 4.527 -0.001 0.000 0.309 604 F C -0.807 175.010 175.800 0.029 0.000 1.117 604 F CA -1.921 56.114 58.000 0.058 0.000 0.951 604 F CB 1.253 40.280 39.000 0.045 0.000 1.323 604 F HN 0.219 nan 8.300 nan 0.000 0.451 605 V N 3.135 123.179 119.914 0.217 0.000 2.555 605 V HA 0.546 4.666 4.120 -0.001 0.000 0.302 605 V C -0.407 175.767 176.094 0.132 0.000 1.038 605 V CA -0.749 61.605 62.300 0.090 0.000 0.887 605 V CB 1.720 33.554 31.823 0.020 0.000 0.991 605 V HN 0.788 nan 8.190 nan 0.000 0.434 606 L N 5.431 126.742 121.223 0.147 0.000 2.325 606 L HA 0.757 5.097 4.340 -0.001 0.000 0.278 606 L C -0.050 176.839 176.870 0.033 0.000 1.023 606 L CA -0.597 54.297 54.840 0.090 0.000 0.811 606 L CB 1.609 43.786 42.059 0.198 0.000 1.249 606 L HN 0.554 nan 8.230 nan 0.000 0.431 607 R N 0.874 121.285 120.500 -0.149 0.000 2.831 607 R HA 0.541 4.881 4.340 -0.001 0.000 0.266 607 R C -0.477 175.877 176.300 0.090 0.000 1.051 607 R CA -0.923 55.132 56.100 -0.075 0.000 0.943 607 R CB 1.528 31.756 30.300 -0.120 0.000 1.228 607 R HN 0.698 nan 8.270 nan 0.000 0.467 608 G N -0.388 108.497 108.800 0.142 0.000 2.476 608 G HA2 0.407 4.366 3.960 -0.001 0.000 0.269 608 G HA3 0.407 4.366 3.960 -0.001 0.000 0.269 608 G C 0.724 175.782 174.900 0.263 0.000 1.195 608 G CA 0.234 45.422 45.100 0.147 0.000 0.843 608 G HN 0.543 nan 8.290 nan 0.000 0.545 609 A N 1.525 124.430 122.820 0.142 0.000 1.855 609 A HA 0.141 4.460 4.320 -0.001 0.000 0.215 609 A C 1.404 179.043 177.584 0.092 0.000 1.191 609 A CA 1.216 53.349 52.037 0.161 0.000 0.613 609 A CB -0.110 19.139 19.000 0.414 0.000 0.829 609 A HN 0.628 nan 8.150 nan 0.000 0.442 610 K N -2.906 117.494 120.400 0.000 0.000 2.261 610 K HA 0.658 4.977 4.320 -0.001 0.000 0.242 610 K C -0.618 175.978 176.600 -0.006 0.000 1.083 610 K CA -0.344 55.903 56.287 -0.068 0.000 0.880 610 K CB 1.542 33.923 32.500 -0.198 0.000 1.353 610 K HN 0.063 nan 8.250 nan 0.000 0.486 611 A N 1.818 124.631 122.820 -0.011 0.000 3.202 611 A HA 0.055 4.375 4.320 -0.001 0.000 0.258 611 A C -0.026 177.568 177.584 0.016 0.000 1.572 611 A CA -0.162 51.879 52.037 0.007 0.000 1.241 611 A CB -0.440 18.563 19.000 0.005 0.000 1.127 611 A HN 0.397 nan 8.150 nan 0.000 0.648 612 Q N 0.667 120.489 119.800 0.036 0.000 2.354 612 Q HA 0.013 4.353 4.340 -0.001 0.000 0.310 612 Q C -0.041 175.984 176.000 0.041 0.000 1.104 612 Q CA 1.003 56.843 55.803 0.061 0.000 0.968 612 Q CB 0.411 29.213 28.738 0.107 0.000 1.251 612 Q HN 0.537 nan 8.270 nan 0.000 0.411 613 T N 4.874 119.452 114.554 0.040 0.000 2.771 613 T HA 0.169 4.519 4.350 -0.001 0.000 0.291 613 T C -1.415 173.306 174.700 0.035 0.000 0.954 613 T CA -1.306 60.811 62.100 0.028 0.000 1.045 613 T CB 1.014 69.894 68.868 0.020 0.000 0.917 613 T HN 0.425 nan 8.240 nan 0.000 0.484 614 P HA -0.071 nan 4.420 nan 0.000 0.223 614 P C 1.061 178.379 177.300 0.030 0.000 1.144 614 P CA 0.581 63.699 63.100 0.031 0.000 0.783 614 P CB 0.173 31.887 31.700 0.023 0.000 0.771 615 I N -0.783 119.802 120.570 0.025 0.000 3.735 615 I HA 0.078 4.247 4.170 -0.001 0.000 0.310 615 I C 0.012 176.143 176.117 0.023 0.000 1.270 615 I CA -0.025 61.287 61.300 0.021 0.000 1.207 615 I CB -0.449 37.560 38.000 0.015 0.000 1.013 615 I HN -0.156 nan 8.210 nan 0.000 0.452 616 E N -0.163 120.057 120.200 0.033 0.000 2.383 616 E HA 0.304 4.653 4.350 -0.001 0.000 0.275 616 E C -0.846 175.789 176.600 0.058 0.000 0.918 616 E CA -0.743 55.678 56.400 0.035 0.000 0.764 616 E CB 1.218 30.934 29.700 0.027 0.000 1.252 616 E HN 0.132 nan 8.360 nan 0.000 0.449 617 E N 1.681 121.913 120.200 0.053 0.000 2.373 617 E HA 0.150 4.499 4.350 -0.001 0.000 0.263 617 E C -0.982 175.687 176.600 0.116 0.000 1.073 617 E CA -0.542 55.907 56.400 0.081 0.000 0.894 617 E CB 0.605 30.335 29.700 0.049 0.000 1.008 617 E HN 0.402 nan 8.360 nan 0.000 0.420 618 F N 2.663 122.622 119.950 0.014 0.000 2.443 618 F HA 0.203 4.729 4.527 -0.001 0.000 0.353 618 F C -0.495 175.309 175.800 0.007 0.000 1.101 618 F CA -0.040 57.968 58.000 0.014 0.000 1.226 618 F CB 1.119 40.140 39.000 0.035 0.000 1.140 618 F HN 0.208 nan 8.300 nan 0.000 0.557 619 T N 8.252 122.287 114.554 -0.865 0.000 2.821 619 T HA 0.332 4.682 4.350 -0.001 0.000 0.307 619 T C -2.515 171.534 174.700 -1.086 0.000 1.034 619 T CA -1.211 60.461 62.100 -0.714 0.000 0.953 619 T CB 0.932 69.579 68.868 -0.369 0.000 0.968 619 T HN 0.348 nan 8.240 nan 0.000 0.462 620 P HA 0.292 nan 4.420 nan 0.000 0.269 620 P C -0.140 176.999 177.300 -0.267 0.000 1.209 620 P CA -0.197 62.641 63.100 -0.436 0.000 0.776 620 P CB 0.555 32.191 31.700 -0.107 0.000 0.876 621 T N -1.475 112.984 114.554 -0.159 0.000 2.841 621 T HA 0.444 4.794 4.350 -0.001 0.000 0.296 621 T C -2.455 172.103 174.700 -0.237 0.000 1.166 621 T CA -2.129 59.880 62.100 -0.151 0.000 1.007 621 T CB 1.294 70.118 68.868 -0.073 0.000 1.253 621 T HN -0.041 nan 8.240 nan 0.000 0.511 622 P HA -0.026 nan 4.420 nan 0.000 0.216 622 P C 1.598 178.405 177.300 -0.822 0.000 1.153 622 P CA 1.711 64.429 63.100 -0.637 0.000 0.858 622 P CB -0.221 30.947 31.700 -0.887 0.000 0.789 623 A N -2.053 120.338 122.820 -0.715 0.000 1.968 623 A HA -0.029 4.291 4.320 -0.001 0.000 0.217 623 A C 0.660 177.754 177.584 -0.817 0.000 1.169 623 A CA 1.108 52.801 52.037 -0.573 0.000 0.638 623 A CB -0.852 18.065 19.000 -0.138 0.000 0.812 623 A HN 0.144 nan 8.150 nan 0.000 0.446 624 F N -0.617 119.133 119.950 -0.334 0.000 2.660 624 F HA 0.323 4.849 4.527 -0.001 0.000 0.352 624 F C -1.934 173.730 175.800 -0.226 0.000 1.257 624 F CA -2.014 55.816 58.000 -0.284 0.000 1.200 624 F CB 1.653 40.750 39.000 0.161 0.000 1.473 624 F HN 0.036 nan 8.300 nan 0.000 0.561 625 P HA 0.091 nan 4.420 nan 0.000 0.237 625 P C 0.044 177.415 177.300 0.119 0.000 1.178 625 P CA 0.703 63.692 63.100 -0.186 0.000 0.766 625 P CB 0.754 32.255 31.700 -0.331 0.000 0.876 626 A N -0.809 122.190 122.820 0.299 0.000 2.594 626 A HA 0.379 4.699 4.320 -0.001 0.000 0.295 626 A C 0.292 177.904 177.584 0.046 0.000 1.071 626 A CA -0.533 51.714 52.037 0.351 0.000 0.685 626 A CB 0.385 19.558 19.000 0.288 0.000 1.285 626 A HN -0.044 nan 8.150 nan 0.000 0.405 627 L N 0.277 121.241 121.223 -0.432 0.000 2.056 627 L HA 0.010 4.350 4.340 -0.001 0.000 0.207 627 L C 0.806 177.548 176.870 -0.213 0.000 1.078 627 L CA 2.084 56.415 54.840 -0.848 0.000 0.749 627 L CB -0.322 41.387 42.059 -0.583 0.000 0.901 627 L HN 0.683 nan 8.230 nan 0.000 0.433 628 Q N -0.076 119.718 119.800 -0.011 0.000 2.245 628 Q HA 0.387 4.727 4.340 -0.001 0.000 0.256 628 Q C -1.292 174.792 176.000 0.139 0.000 0.942 628 Q CA -0.500 55.352 55.803 0.082 0.000 0.896 628 Q CB 1.638 30.408 28.738 0.054 0.000 1.272 628 Q HN 0.418 nan 8.270 nan 0.000 0.442 629 Y N -1.630 118.595 120.300 -0.126 0.000 2.597 629 Y HA 0.533 5.082 4.550 -0.001 0.000 0.340 629 Y C -1.297 174.504 175.900 -0.165 0.000 1.097 629 Y CA -1.352 56.570 58.100 -0.296 0.000 1.037 629 Y CB 1.103 39.121 38.460 -0.737 0.000 1.305 629 Y HN 0.424 nan 8.280 nan 0.000 0.463 630 L N 3.402 124.403 121.223 -0.370 0.000 2.385 630 L HA 0.195 4.535 4.340 -0.001 0.000 0.281 630 L C 1.128 177.706 176.870 -0.487 0.000 1.106 630 L CA 0.182 54.824 54.840 -0.330 0.000 0.856 630 L CB 1.061 43.006 42.059 -0.190 0.000 1.186 630 L HN 0.930 nan 8.230 nan 0.000 0.453 631 E N 1.853 121.720 120.200 -0.556 0.000 2.299 631 E HA -0.046 4.304 4.350 -0.001 0.000 0.193 631 E C 0.266 176.807 176.600 -0.098 0.000 0.998 631 E CA 0.240 56.391 56.400 -0.414 0.000 0.851 631 E CB 0.612 30.103 29.700 -0.347 0.000 0.795 631 E HN 0.577 nan 8.360 nan 0.000 0.492 632 S N -0.843 114.839 115.700 -0.031 0.000 2.543 632 S HA 0.438 4.907 4.470 -0.001 0.000 0.274 632 S C -1.724 172.954 174.600 0.129 0.000 1.149 632 S CA -0.782 57.451 58.200 0.054 0.000 0.866 632 S CB 1.906 65.130 63.200 0.040 0.000 1.111 632 S HN -0.058 nan 8.310 nan 0.000 0.457 633 V N 3.571 123.590 119.914 0.175 0.000 2.623 633 V HA 0.432 4.551 4.120 -0.001 0.000 0.304 633 V C -1.112 175.117 176.094 0.225 0.000 1.054 633 V CA -0.963 61.494 62.300 0.261 0.000 0.882 633 V CB 2.040 34.066 31.823 0.338 0.000 1.002 633 V HN 0.898 nan 8.190 nan 0.000 0.424 634 D N 3.312 123.812 120.400 0.167 0.000 2.383 634 D HA 0.098 4.738 4.640 -0.001 0.000 0.252 634 D C 0.281 176.555 176.300 -0.044 0.000 1.166 634 D CA 0.231 54.257 54.000 0.043 0.000 0.879 634 D CB 1.262 42.079 40.800 0.028 0.000 1.164 634 D HN 0.653 nan 8.370 nan 0.000 0.462 635 E N 0.397 120.405 120.200 -0.319 0.000 2.415 635 E HA 0.192 4.541 4.350 -0.001 0.000 0.263 635 E C 1.078 177.319 176.600 -0.598 0.000 0.995 635 E CA 0.267 56.134 56.400 -0.889 0.000 0.915 635 E CB 0.312 29.466 29.700 -0.909 0.000 0.951 635 E HN 0.669 nan 8.360 nan 0.000 0.449 636 G N 2.826 111.173 108.800 -0.755 0.000 2.184 636 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.264 636 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.264 636 G C 0.498 175.416 174.900 0.030 0.000 0.975 636 G CA 0.115 45.096 45.100 -0.198 0.000 0.642 636 G HN 0.843 nan 8.290 nan 0.000 0.536 637 G N -1.132 107.726 108.800 0.097 0.000 2.563 637 G HA2 0.541 4.500 3.960 -0.001 0.000 0.283 637 G HA3 0.541 4.500 3.960 -0.001 0.000 0.283 637 G C 1.286 176.315 174.900 0.215 0.000 1.309 637 G CA 0.361 45.544 45.100 0.138 0.000 1.022 637 G HN 0.686 nan 8.290 nan 0.000 0.501 638 V N 0.984 121.009 119.914 0.186 0.000 2.255 638 V HA -0.230 3.890 4.120 -0.001 0.000 0.247 638 V C 3.322 179.567 176.094 0.253 0.000 1.051 638 V CA 2.698 65.123 62.300 0.210 0.000 1.018 638 V CB -1.156 30.798 31.823 0.217 0.000 0.641 638 V HN 0.814 nan 8.190 nan 0.000 0.445 639 A N -0.355 122.657 122.820 0.320 0.000 1.902 639 A HA -0.271 4.049 4.320 -0.001 0.000 0.217 639 A C 2.141 179.832 177.584 0.178 0.000 1.181 639 A CA 1.915 54.106 52.037 0.258 0.000 0.623 639 A CB -0.828 18.397 19.000 0.375 0.000 0.818 639 A HN 0.769 nan 8.150 nan 0.000 0.443 640 W N 1.152 122.503 121.300 0.085 0.000 2.333 640 W HA -0.181 4.479 4.660 -0.000 0.000 0.316 640 W C 2.155 178.696 176.519 0.036 0.000 1.215 640 W CA 1.979 59.354 57.345 0.049 0.000 1.278 640 W CB -0.415 29.073 29.460 0.047 0.000 1.154 640 W HN 0.343 nan 8.180 nan 0.000 0.486 641 R N 0.255 120.930 120.500 0.293 0.000 2.152 641 R HA -0.112 4.227 4.340 -0.001 0.000 0.232 641 R C 2.236 178.556 176.300 0.034 0.000 1.117 641 R CA 1.411 57.619 56.100 0.179 0.000 0.981 641 R CB -0.766 29.645 30.300 0.186 0.000 0.870 641 R HN 0.139 nan 8.270 nan 0.000 0.451 642 A N 0.054 122.887 122.820 0.021 0.000 2.208 642 A HA 0.206 4.525 4.320 -0.001 0.000 0.209 642 A C 1.438 178.967 177.584 -0.092 0.000 1.161 642 A CA 0.867 52.894 52.037 -0.017 0.000 0.782 642 A CB 0.079 19.087 19.000 0.013 0.000 0.816 642 A HN 0.451 nan 8.150 nan 0.000 0.477 643 G N -1.517 107.173 108.800 -0.183 0.000 2.144 643 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.218 643 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.218 643 G C 0.011 174.756 174.900 -0.259 0.000 0.988 643 G CA 0.058 45.005 45.100 -0.254 0.000 0.659 643 G HN 0.367 nan 8.290 nan 0.000 0.522 644 L N 0.641 121.729 121.223 -0.226 0.000 2.371 644 L HA 0.742 5.081 4.340 -0.001 0.000 0.272 644 L C 0.707 177.450 176.870 -0.213 0.000 1.124 644 L CA -0.637 54.083 54.840 -0.199 0.000 0.816 644 L CB 0.906 42.848 42.059 -0.194 0.000 1.129 644 L HN 0.069 nan 8.230 nan 0.000 0.448 645 R N 2.551 122.954 120.500 -0.162 0.000 2.774 645 R HA 0.394 4.734 4.340 -0.001 0.000 0.272 645 R C -0.711 175.567 176.300 -0.037 0.000 1.000 645 R CA -1.103 54.935 56.100 -0.103 0.000 0.906 645 R CB 1.982 32.193 30.300 -0.149 0.000 1.227 645 R HN 0.622 nan 8.270 nan 0.000 0.468 646 M N 1.001 120.618 119.600 0.029 0.000 2.261 646 M HA 0.097 4.576 4.480 -0.001 0.000 0.350 646 M C 0.760 177.082 176.300 0.036 0.000 1.343 646 M CA 2.522 57.844 55.300 0.037 0.000 1.003 646 M CB 0.140 32.786 32.600 0.078 0.000 1.848 646 M HN 0.934 nan 8.290 nan 0.000 0.456 647 G N 3.062 111.900 108.800 0.065 0.000 2.259 647 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 647 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 647 G C -0.296 174.568 174.900 -0.060 0.000 1.001 647 G CA -0.057 45.064 45.100 0.035 0.000 0.627 647 G HN 0.703 nan 8.290 nan 0.000 0.501 648 D N 0.813 121.184 120.400 -0.048 0.000 2.458 648 D HA 0.418 5.058 4.640 -0.001 0.000 0.243 648 D C 0.072 176.333 176.300 -0.066 0.000 1.146 648 D CA 0.423 54.404 54.000 -0.031 0.000 0.877 648 D CB 0.288 41.036 40.800 -0.086 0.000 1.176 648 D HN 0.103 nan 8.370 nan 0.000 0.461 649 F N 1.773 121.739 119.950 0.026 0.000 2.394 649 F HA 0.204 4.731 4.527 -0.000 0.000 0.340 649 F C 0.566 176.365 175.800 -0.002 0.000 1.105 649 F CA -0.978 57.053 58.000 0.052 0.000 1.124 649 F CB 0.919 39.938 39.000 0.032 0.000 1.145 649 F HN 0.120 nan 8.300 nan 0.000 0.505 650 L N 5.388 126.701 121.223 0.151 0.000 2.261 650 L HA 0.296 4.636 4.340 -0.001 0.000 0.289 650 L C 0.266 177.182 176.870 0.076 0.000 1.059 650 L CA 0.268 55.139 54.840 0.051 0.000 0.816 650 L CB 0.048 42.106 42.059 -0.002 0.000 1.191 650 L HN 0.540 nan 8.230 nan 0.000 0.431 651 I N 2.548 123.147 120.570 0.048 0.000 2.628 651 I HA 0.212 4.381 4.170 -0.001 0.000 0.255 651 I C 0.510 176.640 176.117 0.021 0.000 1.119 651 I CA 0.644 61.971 61.300 0.044 0.000 1.448 651 I CB -0.515 37.503 38.000 0.029 0.000 1.133 651 I HN 0.591 nan 8.210 nan 0.000 0.438 652 E N -0.049 120.150 120.200 -0.002 0.000 2.314 652 E HA 0.527 4.876 4.350 -0.001 0.000 0.272 652 E C -1.371 175.211 176.600 -0.030 0.000 0.884 652 E CA -0.376 56.018 56.400 -0.011 0.000 0.753 652 E CB 3.520 33.212 29.700 -0.013 0.000 1.213 652 E HN -0.253 nan 8.360 nan 0.000 0.432 653 V N 3.830 123.727 119.914 -0.028 0.000 2.407 653 V HA 0.197 4.316 4.120 -0.001 0.000 0.291 653 V C -0.192 175.881 176.094 -0.035 0.000 1.018 653 V CA -0.847 61.428 62.300 -0.042 0.000 0.842 653 V CB 1.241 33.041 31.823 -0.038 0.000 0.996 653 V HN 0.765 nan 8.190 nan 0.000 0.426 654 N N 4.364 123.039 118.700 -0.043 0.000 2.727 654 N HA -0.221 4.518 4.740 -0.001 0.000 0.249 654 N C 1.185 176.684 175.510 -0.018 0.000 1.048 654 N CA 1.453 54.485 53.050 -0.029 0.000 0.714 654 N CB -0.977 37.495 38.487 -0.024 0.000 0.959 654 N HN 1.500 nan 8.380 nan 0.000 0.544 655 G N -1.622 107.167 108.800 -0.018 0.000 2.179 655 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.260 655 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.260 655 G C -0.245 174.651 174.900 -0.007 0.000 0.977 655 G CA 0.395 45.488 45.100 -0.011 0.000 0.641 655 G HN 0.423 nan 8.290 nan 0.000 0.533 656 Q N 0.601 120.397 119.800 -0.008 0.000 2.307 656 Q HA 0.324 4.663 4.340 -0.001 0.000 0.262 656 Q C -0.026 175.975 176.000 0.002 0.000 0.961 656 Q CA -0.798 55.004 55.803 -0.002 0.000 0.882 656 Q CB 1.347 30.084 28.738 -0.002 0.000 1.264 656 Q HN 0.386 nan 8.270 nan 0.000 0.446 657 N N 1.833 120.538 118.700 0.008 0.000 2.454 657 N HA 0.013 4.753 4.740 -0.001 0.000 0.260 657 N C 0.205 175.730 175.510 0.024 0.000 1.218 657 N CA 0.264 53.324 53.050 0.016 0.000 0.904 657 N CB 0.813 39.312 38.487 0.020 0.000 1.065 657 N HN 0.419 nan 8.380 nan 0.000 0.462 658 V N 1.349 121.281 119.914 0.030 0.000 3.078 658 V HA 0.143 4.263 4.120 -0.001 0.000 0.344 658 V C 1.605 177.735 176.094 0.060 0.000 1.409 658 V CA -0.414 61.908 62.300 0.036 0.000 1.146 658 V CB -0.004 31.829 31.823 0.017 0.000 1.126 658 V HN 0.329 nan 8.190 nan 0.000 0.513 659 V N 1.237 121.202 119.914 0.084 0.000 2.380 659 V HA -0.211 3.908 4.120 -0.001 0.000 0.251 659 V C 2.270 178.486 176.094 0.204 0.000 1.063 659 V CA 2.583 64.969 62.300 0.143 0.000 1.055 659 V CB -0.511 31.397 31.823 0.142 0.000 0.657 659 V HN 0.680 nan 8.190 nan 0.000 0.455 660 K N -1.012 119.489 120.400 0.169 0.000 2.414 660 K HA 0.261 4.580 4.320 -0.001 0.000 0.204 660 K C -0.197 176.470 176.600 0.111 0.000 1.026 660 K CA -0.127 56.282 56.287 0.202 0.000 1.108 660 K CB 1.185 33.793 32.500 0.181 0.000 0.855 660 K HN 0.247 nan 8.250 nan 0.000 0.517 661 V N 1.448 121.403 119.914 0.068 0.000 2.509 661 V HA 0.256 4.376 4.120 -0.001 0.000 0.284 661 V C 0.953 177.065 176.094 0.030 0.000 1.047 661 V CA -0.799 61.527 62.300 0.044 0.000 0.952 661 V CB 1.300 33.141 31.823 0.030 0.000 0.988 661 V HN 0.302 nan 8.190 nan 0.000 0.469 662 G N 1.002 109.824 108.800 0.038 0.000 2.634 662 G HA2 0.156 4.116 3.960 -0.001 0.000 0.255 662 G HA3 0.156 4.116 3.960 -0.001 0.000 0.255 662 G C 0.664 175.602 174.900 0.062 0.000 1.205 662 G CA 0.061 45.192 45.100 0.052 0.000 0.884 662 G HN 0.943 nan 8.290 nan 0.000 0.549 663 H N -0.170 118.900 119.070 0.000 0.000 2.290 663 H HA -0.144 4.412 4.556 -0.001 0.000 0.298 663 H C 2.599 177.931 175.328 0.005 0.000 1.087 663 H CA 2.350 58.399 56.048 0.002 0.000 1.291 663 H CB 0.113 29.874 29.762 -0.002 0.000 1.369 663 H HN 0.526 nan 8.280 nan 0.000 0.492 664 R N 0.056 120.623 120.500 0.113 0.000 2.083 664 R HA -0.211 4.128 4.340 -0.001 0.000 0.237 664 R C 2.586 178.878 176.300 -0.013 0.000 1.137 664 R CA 2.112 58.243 56.100 0.051 0.000 0.951 664 R CB -0.252 30.089 30.300 0.068 0.000 0.851 664 R HN 0.530 nan 8.270 nan 0.000 0.434 665 Q N -0.172 119.626 119.800 -0.004 0.000 2.084 665 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 665 Q C 2.001 177.979 176.000 -0.037 0.000 0.978 665 Q CA 1.771 57.568 55.803 -0.011 0.000 0.844 665 Q CB 0.119 28.859 28.738 0.004 0.000 0.898 665 Q HN 0.283 nan 8.270 nan 0.000 0.426 666 V N 0.054 119.930 119.914 -0.063 0.000 2.343 666 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 666 V C 2.321 178.350 176.094 -0.108 0.000 1.051 666 V CA 1.513 63.764 62.300 -0.081 0.000 1.036 666 V CB -0.387 31.378 31.823 -0.097 0.000 0.654 666 V HN 0.267 nan 8.190 nan 0.000 0.451 667 V N 0.585 120.392 119.914 -0.178 0.000 2.287 667 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 667 V C 2.339 178.396 176.094 -0.062 0.000 1.053 667 V CA 2.214 64.425 62.300 -0.148 0.000 1.027 667 V CB -0.822 30.898 31.823 -0.172 0.000 0.646 667 V HN 0.585 nan 8.190 nan 0.000 0.447 668 N N -0.217 118.456 118.700 -0.044 0.000 2.166 668 N HA -0.132 4.608 4.740 -0.001 0.000 0.186 668 N C 1.802 177.306 175.510 -0.010 0.000 1.019 668 N CA 1.613 54.653 53.050 -0.016 0.000 0.856 668 N CB -0.331 38.151 38.487 -0.009 0.000 0.993 668 N HN 0.448 nan 8.380 nan 0.000 0.426 669 M N 0.245 119.834 119.600 -0.019 0.000 2.117 669 M HA -0.048 4.432 4.480 -0.001 0.000 0.262 669 M C 1.968 178.262 176.300 -0.011 0.000 1.065 669 M CA 1.195 56.487 55.300 -0.014 0.000 1.114 669 M CB -0.216 32.373 32.600 -0.019 0.000 1.361 669 M HN 0.049 nan 8.290 nan 0.000 0.408 670 I N -0.506 120.052 120.570 -0.020 0.000 2.315 670 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 670 I C 2.554 178.705 176.117 0.057 0.000 1.117 670 I CA 1.105 62.397 61.300 -0.014 0.000 1.404 670 I CB -0.454 37.525 38.000 -0.034 0.000 1.071 670 I HN 0.279 nan 8.210 nan 0.000 0.419 671 R N 0.650 121.177 120.500 0.045 0.000 2.081 671 R HA -0.189 4.151 4.340 -0.001 0.000 0.235 671 R C 2.262 178.594 176.300 0.054 0.000 1.131 671 R CA 1.387 57.523 56.100 0.059 0.000 0.960 671 R CB -0.406 29.911 30.300 0.028 0.000 0.856 671 R HN 0.508 nan 8.270 nan 0.000 0.436 672 Q N -0.607 119.213 119.800 0.034 0.000 2.135 672 Q HA -0.122 4.218 4.340 -0.001 0.000 0.204 672 Q C 1.993 178.017 176.000 0.040 0.000 0.981 672 Q CA 1.454 57.274 55.803 0.029 0.000 0.856 672 Q CB -0.213 28.535 28.738 0.017 0.000 0.902 672 Q HN 0.455 nan 8.270 nan 0.000 0.425 673 G N -0.331 108.500 108.800 0.051 0.000 2.744 673 G HA2 0.187 4.147 3.960 -0.001 0.000 0.211 673 G HA3 0.187 4.147 3.960 -0.001 0.000 0.211 673 G C 0.822 175.786 174.900 0.108 0.000 1.143 673 G CA 0.369 45.507 45.100 0.064 0.000 0.788 673 G HN 0.539 nan 8.290 nan 0.000 0.534 674 G N 1.048 109.919 108.800 0.118 0.000 2.561 674 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.289 674 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.289 674 G C 0.901 175.912 174.900 0.184 0.000 1.169 674 G CA 0.380 45.548 45.100 0.113 0.000 0.980 674 G HN 0.357 nan 8.290 nan 0.000 0.550 675 N N 1.684 120.459 118.700 0.125 0.000 2.398 675 N HA 0.179 4.919 4.740 -0.001 0.000 0.188 675 N C 0.207 175.887 175.510 0.284 0.000 1.122 675 N CA 1.184 54.297 53.050 0.105 0.000 0.866 675 N CB 0.371 38.862 38.487 0.007 0.000 0.970 675 N HN 0.531 nan 8.380 nan 0.000 0.462 676 T N 1.211 115.942 114.554 0.295 0.000 2.812 676 T HA 0.515 4.864 4.350 -0.001 0.000 0.282 676 T C -0.782 174.006 174.700 0.146 0.000 0.990 676 T CA -0.525 61.713 62.100 0.230 0.000 0.960 676 T CB 1.990 70.927 68.868 0.114 0.000 0.948 676 T HN -0.062 nan 8.240 nan 0.000 0.438 677 L N 3.856 125.093 121.223 0.022 0.000 2.470 677 L HA 0.818 5.157 4.340 -0.001 0.000 0.268 677 L C -1.325 175.468 176.870 -0.129 0.000 0.964 677 L CA -0.832 53.888 54.840 -0.201 0.000 0.839 677 L CB 1.915 43.531 42.059 -0.739 0.000 1.276 677 L HN 0.694 nan 8.230 nan 0.000 0.403 678 M N 6.488 126.032 119.600 -0.094 0.000 2.205 678 M HA 0.765 5.244 4.480 -0.001 0.000 0.344 678 M C -1.381 174.865 176.300 -0.089 0.000 1.085 678 M CA -0.508 54.750 55.300 -0.070 0.000 1.001 678 M CB 1.478 34.055 32.600 -0.039 0.000 1.626 678 M HN 0.452 nan 8.290 nan 0.000 0.442 679 V N 2.032 121.887 119.914 -0.098 0.000 2.876 679 V HA 0.721 4.840 4.120 -0.001 0.000 0.312 679 V C -1.189 174.856 176.094 -0.082 0.000 1.085 679 V CA -0.947 61.289 62.300 -0.105 0.000 0.945 679 V CB 1.837 33.559 31.823 -0.169 0.000 1.017 679 V HN 0.909 nan 8.190 nan 0.000 0.428 680 K N 3.079 123.442 120.400 -0.062 0.000 2.307 680 K HA 0.802 5.122 4.320 -0.001 0.000 0.263 680 K C -0.862 175.715 176.600 -0.039 0.000 0.973 680 K CA -0.532 55.729 56.287 -0.044 0.000 0.846 680 K CB 1.896 34.381 32.500 -0.026 0.000 1.100 680 K HN 1.159 nan 8.250 nan 0.000 0.438 681 V N 0.927 120.817 119.914 -0.039 0.000 3.102 681 V HA 0.807 4.926 4.120 -0.001 0.000 0.312 681 V C -0.707 175.393 176.094 0.010 0.000 1.135 681 V CA -0.853 61.437 62.300 -0.017 0.000 1.022 681 V CB 1.591 33.377 31.823 -0.062 0.000 1.056 681 V HN 0.554 nan 8.190 nan 0.000 0.436 682 V N 0.223 120.176 119.914 0.065 0.000 2.841 682 V HA 0.861 4.980 4.120 -0.001 0.000 0.310 682 V C -0.693 175.478 176.094 0.127 0.000 1.090 682 V CA -0.710 61.626 62.300 0.060 0.000 0.930 682 V CB 1.842 33.679 31.823 0.023 0.000 1.014 682 V HN 1.159 nan 8.190 nan 0.000 0.425 683 M N 4.591 124.234 119.600 0.071 0.000 2.167 683 M HA 0.726 5.205 4.480 -0.001 0.000 0.333 683 M C -1.027 175.305 176.300 0.053 0.000 1.030 683 M CA -0.461 54.892 55.300 0.087 0.000 0.963 683 M CB 1.474 34.089 32.600 0.025 0.000 1.589 683 M HN 0.664 nan 8.290 nan 0.000 0.431 684 V N 5.079 125.036 119.914 0.072 0.000 2.439 684 V HA 0.746 4.865 4.120 -0.001 0.000 0.282 684 V C 0.077 176.168 176.094 -0.005 0.000 1.039 684 V CA -0.307 61.993 62.300 0.000 0.000 0.913 684 V CB 1.304 33.064 31.823 -0.104 0.000 0.983 684 V HN 0.994 nan 8.190 nan 0.000 0.460 685 T N 2.907 117.459 114.554 -0.003 0.000 2.716 685 T HA 0.547 4.897 4.350 -0.001 0.000 0.286 685 T C 0.557 175.200 174.700 -0.095 0.000 1.052 685 T CA -0.831 61.228 62.100 -0.069 0.000 1.024 685 T CB 1.430 70.266 68.868 -0.054 0.000 1.349 685 T HN 0.546 nan 8.240 nan 0.000 0.525 686 R N 0.203 120.612 120.500 -0.152 0.000 4.010 686 R HA -0.216 4.123 4.340 -0.001 0.000 0.409 686 R C -0.046 176.156 176.300 -0.163 0.000 1.120 686 R CA 1.283 57.303 56.100 -0.132 0.000 1.244 686 R CB -1.778 28.469 30.300 -0.089 0.000 1.799 686 R HN 0.939 nan 8.270 nan 0.000 0.559 687 H N 0.000 118.933 119.070 -0.228 0.000 2.539 687 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 687 H CA 0.000 55.819 56.048 -0.381 0.000 1.023 687 H CB 0.000 29.645 29.762 -0.195 0.000 1.292 687 H HN 0.000 nan 8.280 nan 0.000 0.496