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 1nlx_1_B DATA FIRST_RESID 604 DATA SEQUENCE ATTEEQKLIE DVNASFRAAM ATTANVPPAD KYKTFEAAFT VSSKRNLADA DATA SEQUENCE VSKAPQLVPK LDEVYNAAYN AADHAAPEDK YEAFVLHFSE ALRIIAGTPE DATA SEQUENCE VHAV 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 604 A HA 0.000 nan 4.320 nan 0.000 0.244 604 A C 0.000 177.586 177.584 0.003 0.000 1.274 604 A CA 0.000 52.039 52.037 0.004 0.000 0.836 604 A CB 0.000 19.003 19.000 0.006 0.000 0.831 605 T N 0.194 114.750 114.554 0.002 0.000 3.072 605 T HA -0.063 4.287 4.350 0.000 0.000 0.266 605 T C 1.996 176.698 174.700 0.003 0.000 1.127 605 T CA 2.117 64.217 62.100 0.001 0.000 1.107 605 T CB -0.099 68.769 68.868 -0.001 0.000 0.910 605 T HN 0.643 nan 8.240 nan 0.000 0.513 606 T N 1.550 116.107 114.554 0.005 0.000 2.812 606 T HA -0.063 4.287 4.350 0.000 0.000 0.264 606 T C 1.924 176.630 174.700 0.010 0.000 1.042 606 T CA 0.921 63.026 62.100 0.008 0.000 1.140 606 T CB -0.180 68.693 68.868 0.009 0.000 0.870 606 T HN 0.236 nan 8.240 nan 0.000 0.445 607 E N 1.458 121.665 120.200 0.010 0.000 2.085 607 E HA -0.145 4.205 4.350 0.000 0.000 0.194 607 E C 2.131 178.739 176.600 0.014 0.000 0.994 607 E CA 1.355 57.763 56.400 0.013 0.000 0.801 607 E CB -0.240 29.467 29.700 0.012 0.000 0.743 607 E HN 0.616 nan 8.360 nan 0.000 0.453 608 E N -0.287 119.918 120.200 0.008 0.000 2.051 608 E HA -0.240 4.110 4.350 0.000 0.000 0.192 608 E C 2.127 178.731 176.600 0.007 0.000 0.991 608 E CA 1.268 57.670 56.400 0.004 0.000 0.799 608 E CB -0.013 29.685 29.700 -0.003 0.000 0.748 608 E HN 0.342 nan 8.360 nan 0.000 0.449 609 Q N 0.393 120.197 119.800 0.007 0.000 2.030 609 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 609 Q C 2.270 178.283 176.000 0.022 0.000 0.986 609 Q CA 1.771 57.580 55.803 0.011 0.000 0.843 609 Q CB -0.215 28.529 28.738 0.010 0.000 0.904 609 Q HN 0.117 nan 8.270 nan 0.000 0.420 610 K N 0.856 121.271 120.400 0.024 0.000 2.074 610 K HA -0.185 4.135 4.320 0.000 0.000 0.209 610 K C 2.043 178.669 176.600 0.044 0.000 1.048 610 K CA 1.163 57.469 56.287 0.033 0.000 0.926 610 K CB -0.142 32.376 32.500 0.029 0.000 0.713 610 K HN 0.152 nan 8.250 nan 0.000 0.444 611 L N 0.944 122.191 121.223 0.039 0.000 2.083 611 L HA -0.203 4.137 4.340 0.000 0.000 0.209 611 L C 2.358 179.266 176.870 0.062 0.000 1.083 611 L CA 0.649 55.519 54.840 0.050 0.000 0.752 611 L CB -0.378 41.704 42.059 0.038 0.000 0.899 611 L HN 0.270 nan 8.230 nan 0.000 0.433 612 I N -0.335 120.260 120.570 0.043 0.000 2.226 612 I HA -0.220 3.950 4.170 0.000 0.000 0.245 612 I C 2.560 178.727 176.117 0.083 0.000 1.100 612 I CA 1.255 62.581 61.300 0.043 0.000 1.374 612 I CB -1.099 36.908 38.000 0.011 0.000 1.057 612 I HN 0.319 nan 8.210 nan 0.000 0.413 613 E N 1.167 121.413 120.200 0.076 0.000 2.058 613 E HA -0.208 4.142 4.350 0.000 0.000 0.194 613 E C 1.791 178.465 176.600 0.124 0.000 0.997 613 E CA 1.264 57.719 56.400 0.092 0.000 0.801 613 E CB -0.439 29.302 29.700 0.069 0.000 0.746 613 E HN 0.492 nan 8.360 nan 0.000 0.450 614 D N 0.603 121.073 120.400 0.117 0.000 2.104 614 D HA -0.115 4.525 4.640 0.000 0.000 0.194 614 D C 2.220 178.641 176.300 0.202 0.000 0.994 614 D CA 0.837 54.919 54.000 0.136 0.000 0.830 614 D CB -0.402 40.464 40.800 0.109 0.000 0.959 614 D HN -0.001 nan 8.370 nan 0.000 0.452 615 V N 1.386 121.435 119.914 0.226 0.000 2.252 615 V HA -0.303 3.817 4.120 0.000 0.000 0.249 615 V C 2.260 178.632 176.094 0.463 0.000 1.056 615 V CA 2.024 64.536 62.300 0.353 0.000 1.022 615 V CB -0.674 31.335 31.823 0.310 0.000 0.641 615 V HN 0.161 nan 8.190 nan 0.000 0.445 616 N N 0.182 119.104 118.700 0.371 0.000 2.104 616 N HA -0.166 4.574 4.740 0.000 0.000 0.190 616 N C 1.721 177.472 175.510 0.402 0.000 1.024 616 N CA 1.695 55.009 53.050 0.440 0.000 0.853 616 N CB -0.349 38.313 38.487 0.293 0.000 1.008 616 N HN 0.446 nan 8.380 nan 0.000 0.424 617 A N -0.373 122.613 122.820 0.276 0.000 1.883 617 A HA -0.130 4.190 4.320 0.000 0.000 0.217 617 A C 2.362 180.085 177.584 0.232 0.000 1.186 617 A CA 2.082 54.242 52.037 0.205 0.000 0.624 617 A CB -1.037 18.053 19.000 0.150 0.000 0.822 617 A HN 0.379 nan 8.150 nan 0.000 0.444 618 S N -0.930 114.949 115.700 0.298 0.000 2.370 618 S HA -0.149 4.321 4.470 0.000 0.000 0.226 618 S C 1.677 176.548 174.600 0.451 0.000 1.033 618 S CA 1.513 59.910 58.200 0.330 0.000 1.011 618 S CB -0.548 62.860 63.200 0.346 0.000 0.852 618 S HN 0.636 nan 8.310 nan 0.000 0.457 619 F N 2.863 123.027 119.950 0.356 0.000 2.075 619 F HA -0.079 4.449 4.527 0.001 0.000 0.297 619 F C 2.352 178.207 175.800 0.091 0.000 1.113 619 F CA 1.478 59.529 58.000 0.085 0.000 1.218 619 F CB -0.568 38.465 39.000 0.054 0.000 0.984 619 F HN -0.044 nan 8.300 nan 0.000 0.472 620 R N 0.715 121.175 120.500 -0.067 0.000 2.096 620 R HA -0.046 4.295 4.340 0.000 0.000 0.235 620 R C 2.337 178.585 176.300 -0.087 0.000 1.127 620 R CA 1.468 57.444 56.100 -0.207 0.000 0.968 620 R CB -1.178 29.106 30.300 -0.025 0.000 0.861 620 R HN 0.425 nan 8.270 nan 0.000 0.440 621 A N -0.145 122.690 122.820 0.024 0.000 1.873 621 A HA -0.027 4.293 4.320 0.000 0.000 0.215 621 A C 2.312 179.917 177.584 0.035 0.000 1.186 621 A CA 1.661 53.719 52.037 0.036 0.000 0.616 621 A CB -1.000 18.040 19.000 0.067 0.000 0.823 621 A HN 0.398 nan 8.150 nan 0.000 0.442 622 A N -0.558 122.303 122.820 0.069 0.000 1.908 622 A HA -0.163 4.157 4.320 0.000 0.000 0.218 622 A C 2.266 179.950 177.584 0.167 0.000 1.181 622 A CA 1.870 53.941 52.037 0.057 0.000 0.627 622 A CB -0.583 18.395 19.000 -0.037 0.000 0.818 622 A HN 0.529 nan 8.150 nan 0.000 0.445 623 M N -0.641 119.045 119.600 0.143 0.000 2.108 623 M HA -0.222 4.258 4.480 0.000 0.000 0.261 623 M C 2.521 178.855 176.300 0.056 0.000 1.066 623 M CA 1.514 56.878 55.300 0.105 0.000 1.107 623 M CB -0.464 32.006 32.600 -0.217 0.000 1.356 623 M HN 0.520 nan 8.290 nan 0.000 0.406 624 A N -0.354 122.469 122.820 0.006 0.000 1.940 624 A HA -0.162 4.158 4.320 0.000 0.000 0.219 624 A C 2.077 179.660 177.584 -0.001 0.000 1.176 624 A CA 2.195 54.230 52.037 -0.002 0.000 0.631 624 A CB -1.162 17.834 19.000 -0.006 0.000 0.814 624 A HN 0.471 nan 8.150 nan 0.000 0.446 625 T N -0.842 113.716 114.554 0.007 0.000 2.897 625 T HA -0.104 4.246 4.350 0.000 0.000 0.271 625 T C 1.759 176.440 174.700 -0.031 0.000 1.084 625 T CA 1.815 63.908 62.100 -0.012 0.000 1.123 625 T CB -0.346 68.511 68.868 -0.018 0.000 0.865 625 T HN 0.505 nan 8.240 nan 0.000 0.496 626 T N 0.937 115.470 114.554 -0.034 0.000 3.148 626 T HA 0.299 4.649 4.350 0.000 0.000 0.253 626 T C 2.084 176.730 174.700 -0.090 0.000 1.134 626 T CA 0.574 62.608 62.100 -0.109 0.000 1.051 626 T CB -0.380 68.348 68.868 -0.234 0.000 0.959 626 T HN 0.394 nan 8.240 nan 0.000 0.525 627 A N 2.145 124.937 122.820 -0.046 0.000 1.915 627 A HA -0.211 4.109 4.320 0.000 0.000 0.220 627 A C 1.834 179.398 177.584 -0.034 0.000 1.198 627 A CA 2.391 54.409 52.037 -0.032 0.000 0.647 627 A CB -0.498 18.490 19.000 -0.021 0.000 0.825 627 A HN 0.634 nan 8.150 nan 0.000 0.456 628 N N -2.035 116.643 118.700 -0.037 0.000 2.177 628 N HA 0.260 5.000 4.740 0.000 0.000 0.218 628 N C -0.195 175.292 175.510 -0.038 0.000 1.182 628 N CA 0.411 53.442 53.050 -0.032 0.000 0.882 628 N CB 1.456 39.928 38.487 -0.024 0.000 1.052 628 N HN 0.398 nan 8.380 nan 0.000 0.519 629 V N 0.598 120.479 119.914 -0.055 0.000 2.607 629 V HA 0.504 4.624 4.120 0.000 0.000 0.289 629 V C -2.263 173.797 176.094 -0.057 0.000 1.053 629 V CA -2.011 60.255 62.300 -0.057 0.000 0.996 629 V CB 0.908 32.688 31.823 -0.072 0.000 0.995 629 V HN 0.001 nan 8.190 nan 0.000 0.476 630 P HA 0.165 nan 4.420 nan 0.000 0.267 630 P C -2.125 175.152 177.300 -0.037 0.000 1.200 630 P CA -1.043 62.039 63.100 -0.030 0.000 0.772 630 P CB 0.167 31.856 31.700 -0.018 0.000 0.855 631 P HA -0.276 nan 4.420 nan 0.000 0.217 631 P C 1.369 178.668 177.300 -0.001 0.000 1.158 631 P CA 2.184 65.273 63.100 -0.017 0.000 0.887 631 P CB -0.547 31.159 31.700 0.010 0.000 0.792 632 A N -0.324 122.502 122.820 0.011 0.000 2.084 632 A HA -0.200 4.120 4.320 0.000 0.000 0.221 632 A C 1.827 179.428 177.584 0.028 0.000 1.161 632 A CA 2.168 54.222 52.037 0.028 0.000 0.653 632 A CB -1.004 18.009 19.000 0.022 0.000 0.802 632 A HN 0.144 nan 8.150 nan 0.000 0.457 633 D N -1.257 119.140 120.400 -0.004 0.000 2.388 633 D HA 0.060 4.700 4.640 0.000 0.000 0.208 633 D C 1.747 178.014 176.300 -0.056 0.000 1.035 633 D CA 0.425 54.413 54.000 -0.019 0.000 0.875 633 D CB -0.107 40.673 40.800 -0.034 0.000 0.984 633 D HN 0.405 nan 8.370 nan 0.000 0.508 634 K N 0.291 120.623 120.400 -0.113 0.000 2.034 634 K HA -0.240 4.080 4.320 0.000 0.000 0.214 634 K C 2.033 178.485 176.600 -0.246 0.000 1.051 634 K CA 1.324 57.433 56.287 -0.297 0.000 0.931 634 K CB -0.327 31.868 32.500 -0.509 0.000 0.715 634 K HN 0.120 nan 8.250 nan 0.000 0.446 635 Y N 2.438 122.646 120.300 -0.153 0.000 2.053 635 Y HA -0.320 4.230 4.550 -0.000 0.000 0.277 635 Y C 2.170 178.135 175.900 0.109 0.000 1.159 635 Y CA 2.240 60.386 58.100 0.077 0.000 1.125 635 Y CB -0.354 38.200 38.460 0.156 0.000 0.969 635 Y HN 0.088 nan 8.280 nan 0.000 0.492 636 K N -1.707 118.619 120.400 -0.123 0.000 2.097 636 K HA -0.112 4.208 4.320 0.000 0.000 0.206 636 K C 1.859 178.353 176.600 -0.176 0.000 1.049 636 K CA 1.875 58.032 56.287 -0.217 0.000 0.933 636 K CB -0.829 31.619 32.500 -0.088 0.000 0.717 636 K HN 0.186 nan 8.250 nan 0.000 0.442 637 T N 1.300 115.783 114.554 -0.118 0.000 2.674 637 T HA -0.169 4.181 4.350 0.000 0.000 0.265 637 T C 1.390 176.020 174.700 -0.117 0.000 1.039 637 T CA 1.562 63.597 62.100 -0.107 0.000 1.150 637 T CB -0.454 68.357 68.868 -0.096 0.000 0.864 637 T HN 0.372 nan 8.240 nan 0.000 0.427 638 F N 2.181 122.000 119.950 -0.219 0.000 2.069 638 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 638 F C 2.483 178.181 175.800 -0.170 0.000 1.113 638 F CA 1.612 59.509 58.000 -0.171 0.000 1.214 638 F CB -0.376 38.571 39.000 -0.090 0.000 0.978 638 F HN 0.069 nan 8.300 nan 0.000 0.474 639 E N 0.568 120.484 120.200 -0.472 0.000 2.070 639 E HA -0.281 4.069 4.350 0.000 0.000 0.197 639 E C 2.323 178.714 176.600 -0.348 0.000 1.004 639 E CA 1.398 57.503 56.400 -0.492 0.000 0.805 639 E CB -0.504 28.915 29.700 -0.469 0.000 0.744 639 E HN 0.526 nan 8.360 nan 0.000 0.451 640 A N 1.150 123.808 122.820 -0.270 0.000 1.877 640 A HA -0.125 4.195 4.320 0.000 0.000 0.216 640 A C 2.406 179.875 177.584 -0.191 0.000 1.186 640 A CA 2.220 54.142 52.037 -0.192 0.000 0.620 640 A CB -0.717 18.196 19.000 -0.146 0.000 0.822 640 A HN 0.358 nan 8.150 nan 0.000 0.443 641 A N -1.473 121.220 122.820 -0.211 0.000 1.902 641 A HA -0.037 4.284 4.320 0.000 0.000 0.217 641 A C 2.049 179.541 177.584 -0.154 0.000 1.181 641 A CA 1.685 53.625 52.037 -0.161 0.000 0.623 641 A CB -0.686 18.234 19.000 -0.134 0.000 0.818 641 A HN 0.619 nan 8.150 nan 0.000 0.443 642 F N 1.394 121.036 119.950 -0.514 0.000 2.186 642 F HA -0.080 4.446 4.527 -0.000 0.000 0.299 642 F C 2.444 178.083 175.800 -0.268 0.000 1.090 642 F CA 1.939 59.657 58.000 -0.470 0.000 1.307 642 F CB -0.818 37.634 39.000 -0.912 0.000 1.019 642 F HN 0.201 nan 8.300 nan 0.000 0.489 643 T N 0.152 114.528 114.554 -0.296 0.000 2.759 643 T HA -0.161 4.189 4.350 0.000 0.000 0.269 643 T C 2.204 176.737 174.700 -0.279 0.000 1.042 643 T CA 1.541 63.460 62.100 -0.302 0.000 1.140 643 T CB -0.605 68.148 68.868 -0.191 0.000 0.864 643 T HN 0.093 nan 8.240 nan 0.000 0.455 644 V N 2.303 122.093 119.914 -0.208 0.000 2.216 644 V HA -0.199 3.921 4.120 0.000 0.000 0.243 644 V C 2.773 178.774 176.094 -0.154 0.000 1.044 644 V CA 2.179 64.389 62.300 -0.149 0.000 0.995 644 V CB -1.209 30.551 31.823 -0.104 0.000 0.633 644 V HN 0.631 nan 8.190 nan 0.000 0.446 645 S N -0.078 115.537 115.700 -0.141 0.000 2.420 645 S HA -0.230 4.240 4.470 0.000 0.000 0.237 645 S C 1.992 176.502 174.600 -0.150 0.000 1.023 645 S CA 1.742 59.886 58.200 -0.094 0.000 0.991 645 S CB -0.688 62.508 63.200 -0.007 0.000 0.792 645 S HN 0.489 nan 8.310 nan 0.000 0.488 646 S N 2.286 117.764 115.700 -0.371 0.000 2.356 646 S HA -0.078 4.393 4.470 0.000 0.000 0.223 646 S C 1.912 176.417 174.600 -0.159 0.000 1.032 646 S CA 1.360 59.319 58.200 -0.403 0.000 1.005 646 S CB -0.314 62.358 63.200 -0.881 0.000 0.867 646 S HN 0.611 nan 8.310 nan 0.000 0.449 647 K N 0.869 121.171 120.400 -0.164 0.000 2.074 647 K HA -0.143 4.177 4.320 0.000 0.000 0.209 647 K C 2.420 179.006 176.600 -0.025 0.000 1.048 647 K CA 1.186 57.426 56.287 -0.077 0.000 0.926 647 K CB -0.201 32.249 32.500 -0.084 0.000 0.713 647 K HN 0.215 nan 8.250 nan 0.000 0.444 648 R N 1.435 121.919 120.500 -0.027 0.000 2.080 648 R HA -0.157 4.183 4.340 0.000 0.000 0.236 648 R C 1.804 178.122 176.300 0.030 0.000 1.137 648 R CA 2.066 58.168 56.100 0.002 0.000 0.943 648 R CB -0.270 30.032 30.300 0.003 0.000 0.846 648 R HN 0.308 nan 8.270 nan 0.000 0.431 649 N N 0.167 118.897 118.700 0.050 0.000 2.061 649 N HA -0.219 4.521 4.740 0.000 0.000 0.193 649 N C 1.780 177.350 175.510 0.100 0.000 1.030 649 N CA 1.202 54.308 53.050 0.094 0.000 0.856 649 N CB -0.161 38.419 38.487 0.156 0.000 1.023 649 N HN 0.094 nan 8.380 nan 0.000 0.424 650 L N 1.218 122.510 121.223 0.115 0.000 2.083 650 L HA -0.096 4.244 4.340 0.000 0.000 0.209 650 L C 2.214 179.125 176.870 0.069 0.000 1.083 650 L CA 1.354 56.266 54.840 0.119 0.000 0.752 650 L CB -0.700 41.444 42.059 0.142 0.000 0.899 650 L HN 0.121 nan 8.230 nan 0.000 0.433 651 A N -1.001 121.847 122.820 0.047 0.000 1.902 651 A HA -0.229 4.091 4.320 0.000 0.000 0.217 651 A C 1.973 179.576 177.584 0.032 0.000 1.181 651 A CA 1.883 53.939 52.037 0.032 0.000 0.623 651 A CB -0.835 18.177 19.000 0.019 0.000 0.818 651 A HN 0.477 nan 8.150 nan 0.000 0.443 652 D N 0.010 120.432 120.400 0.037 0.000 2.123 652 D HA -0.034 4.606 4.640 0.000 0.000 0.196 652 D C 2.208 178.528 176.300 0.034 0.000 0.992 652 D CA 1.546 55.566 54.000 0.034 0.000 0.833 652 D CB -0.256 40.569 40.800 0.041 0.000 0.954 652 D HN 0.434 nan 8.370 nan 0.000 0.455 653 A N 0.233 123.078 122.820 0.042 0.000 1.877 653 A HA -0.153 4.167 4.320 0.000 0.000 0.216 653 A C 2.407 180.008 177.584 0.028 0.000 1.186 653 A CA 1.253 53.311 52.037 0.035 0.000 0.620 653 A CB -0.872 18.153 19.000 0.042 0.000 0.822 653 A HN 0.146 nan 8.150 nan 0.000 0.443 654 V N 0.967 120.899 119.914 0.031 0.000 2.453 654 V HA -0.258 3.862 4.120 0.000 0.000 0.252 654 V C 2.740 178.845 176.094 0.019 0.000 1.068 654 V CA 2.437 64.752 62.300 0.025 0.000 1.070 654 V CB -0.767 31.071 31.823 0.025 0.000 0.664 654 V HN 0.824 nan 8.190 nan 0.000 0.461 655 S N -1.899 113.813 115.700 0.019 0.000 2.497 655 S HA 0.113 4.583 4.470 0.000 0.000 0.218 655 S C 1.703 176.312 174.600 0.015 0.000 1.023 655 S CA -0.283 57.926 58.200 0.015 0.000 0.913 655 S CB 0.122 63.331 63.200 0.014 0.000 0.800 655 S HN 0.458 nan 8.310 nan 0.000 0.505 656 K N 1.660 122.070 120.400 0.017 0.000 2.276 656 K HA 0.435 4.755 4.320 0.000 0.000 0.198 656 K C 0.427 177.035 176.600 0.013 0.000 1.052 656 K CA 0.852 57.148 56.287 0.015 0.000 0.984 656 K CB 0.462 32.973 32.500 0.019 0.000 0.836 656 K HN 0.392 nan 8.250 nan 0.000 0.490 657 A N 2.411 125.239 122.820 0.014 0.000 3.307 657 A HA 0.265 4.585 4.320 0.000 0.000 0.289 657 A C -2.202 175.388 177.584 0.009 0.000 1.138 657 A CA -0.856 51.187 52.037 0.010 0.000 0.860 657 A CB 0.737 19.742 19.000 0.009 0.000 1.318 657 A HN -0.151 nan 8.150 nan 0.000 0.551 658 P HA -0.277 nan 4.420 nan 0.000 0.216 658 P C 1.008 178.312 177.300 0.006 0.000 1.150 658 P CA 1.771 64.877 63.100 0.010 0.000 0.843 658 P CB 0.196 31.902 31.700 0.010 0.000 0.787 659 Q N -0.110 119.692 119.800 0.002 0.000 2.234 659 Q HA -0.123 4.217 4.340 0.000 0.000 0.206 659 Q C 2.133 178.128 176.000 -0.008 0.000 0.980 659 Q CA 0.970 56.772 55.803 -0.003 0.000 0.869 659 Q CB -1.729 27.006 28.738 -0.005 0.000 0.912 659 Q HN 0.257 nan 8.270 nan 0.000 0.436 660 L N -0.294 120.924 121.223 -0.008 0.000 2.313 660 L HA 0.003 4.344 4.340 0.000 0.000 0.214 660 L C 1.660 178.518 176.870 -0.020 0.000 1.119 660 L CA 0.773 55.602 54.840 -0.019 0.000 0.809 660 L CB -0.106 41.944 42.059 -0.015 0.000 0.933 660 L HN 0.080 nan 8.230 nan 0.000 0.449 661 V N 1.715 121.629 119.914 -0.000 0.000 2.233 661 V HA -0.192 3.928 4.120 0.000 0.000 0.247 661 V C -0.108 175.991 176.094 0.009 0.000 1.050 661 V CA 2.411 64.719 62.300 0.014 0.000 1.010 661 V CB -2.048 29.792 31.823 0.029 0.000 0.637 661 V HN 0.424 nan 8.190 nan 0.000 0.444 662 P HA -0.182 nan 4.420 nan 0.000 0.218 662 P C 1.397 178.687 177.300 -0.016 0.000 1.148 662 P CA 1.558 64.662 63.100 0.007 0.000 0.822 662 P CB -0.023 31.680 31.700 0.005 0.000 0.784 663 K N -0.802 119.574 120.400 -0.040 0.000 2.025 663 K HA -0.094 4.226 4.320 0.000 0.000 0.207 663 K C 2.230 178.755 176.600 -0.125 0.000 1.049 663 K CA 0.878 57.122 56.287 -0.073 0.000 0.933 663 K CB -0.725 31.729 32.500 -0.077 0.000 0.714 663 K HN 0.016 nan 8.250 nan 0.000 0.438 664 L N 2.120 123.255 121.223 -0.147 0.000 2.042 664 L HA -0.224 4.116 4.340 0.000 0.000 0.210 664 L C 1.743 178.436 176.870 -0.294 0.000 1.076 664 L CA 1.822 56.481 54.840 -0.302 0.000 0.749 664 L CB -0.611 41.313 42.059 -0.225 0.000 0.893 664 L HN 0.216 nan 8.230 nan 0.000 0.432 665 D N -0.927 119.458 120.400 -0.023 0.000 2.218 665 D HA -0.182 4.458 4.640 0.000 0.000 0.204 665 D C 2.035 178.406 176.300 0.118 0.000 0.976 665 D CA 0.721 54.816 54.000 0.158 0.000 0.853 665 D CB 0.198 41.085 40.800 0.145 0.000 0.939 665 D HN 0.363 nan 8.370 nan 0.000 0.481 666 E N 0.632 120.836 120.200 0.007 0.000 2.107 666 E HA -0.107 4.244 4.350 0.000 0.000 0.191 666 E C 2.373 178.951 176.600 -0.036 0.000 0.982 666 E CA 0.430 56.829 56.400 -0.002 0.000 0.809 666 E CB 0.045 29.722 29.700 -0.037 0.000 0.756 666 E HN 0.288 nan 8.360 nan 0.000 0.459 667 V N -1.457 118.366 119.914 -0.152 0.000 2.591 667 V HA -0.143 3.977 4.120 0.000 0.000 0.249 667 V C 2.014 178.077 176.094 -0.051 0.000 1.053 667 V CA 1.069 63.220 62.300 -0.248 0.000 1.068 667 V CB -0.971 30.534 31.823 -0.531 0.000 0.689 667 V HN 0.208 nan 8.190 nan 0.000 0.462 668 Y N 1.252 121.625 120.300 0.122 0.000 2.163 668 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 668 Y C 2.912 178.967 175.900 0.259 0.000 1.136 668 Y CA 1.465 59.748 58.100 0.306 0.000 1.147 668 Y CB -0.311 38.407 38.460 0.431 0.000 0.987 668 Y HN 0.317 nan 8.280 nan 0.000 0.509 669 N N 0.492 119.427 118.700 0.391 0.000 2.104 669 N HA -0.188 4.552 4.740 0.000 0.000 0.190 669 N C 1.956 177.565 175.510 0.165 0.000 1.024 669 N CA 1.267 54.494 53.050 0.294 0.000 0.853 669 N CB -0.711 37.891 38.487 0.191 0.000 1.008 669 N HN 0.352 nan 8.380 nan 0.000 0.424 670 A N 1.331 124.190 122.820 0.066 0.000 1.859 670 A HA -0.126 4.194 4.320 0.000 0.000 0.217 670 A C 2.440 179.974 177.584 -0.082 0.000 1.198 670 A CA 2.570 54.601 52.037 -0.010 0.000 0.629 670 A CB -1.116 17.859 19.000 -0.042 0.000 0.830 670 A HN 0.355 nan 8.150 nan 0.000 0.446 671 A N -1.722 120.976 122.820 -0.204 0.000 1.877 671 A HA -0.058 4.262 4.320 0.000 0.000 0.216 671 A C 2.116 179.497 177.584 -0.338 0.000 1.186 671 A CA 1.692 53.375 52.037 -0.589 0.000 0.620 671 A CB -0.894 17.200 19.000 -1.511 0.000 0.822 671 A HN 0.573 nan 8.150 nan 0.000 0.443 672 Y N 0.829 121.177 120.300 0.080 0.000 2.165 672 Y HA -0.186 4.363 4.550 -0.000 0.000 0.286 672 Y C 2.527 178.546 175.900 0.200 0.000 1.155 672 Y CA 1.484 59.805 58.100 0.368 0.000 1.164 672 Y CB -0.445 38.240 38.460 0.375 0.000 0.978 672 Y HN 0.329 nan 8.280 nan 0.000 0.513 673 N N -0.365 118.485 118.700 0.251 0.000 2.188 673 N HA -0.116 4.625 4.740 0.000 0.000 0.184 673 N C 2.020 177.600 175.510 0.118 0.000 1.018 673 N CA 1.164 54.319 53.050 0.175 0.000 0.858 673 N CB -0.467 38.112 38.487 0.155 0.000 0.989 673 N HN 0.362 nan 8.380 nan 0.000 0.426 674 A N 1.140 123.934 122.820 -0.044 0.000 1.877 674 A HA -0.001 4.319 4.320 0.000 0.000 0.216 674 A C 2.359 179.909 177.584 -0.057 0.000 1.186 674 A CA 1.956 53.873 52.037 -0.200 0.000 0.620 674 A CB -0.774 17.831 19.000 -0.658 0.000 0.822 674 A HN 0.312 nan 8.150 nan 0.000 0.443 675 A N -0.193 122.630 122.820 0.006 0.000 1.969 675 A HA -0.135 4.185 4.320 0.000 0.000 0.218 675 A C 1.785 179.359 177.584 -0.017 0.000 1.169 675 A CA 2.018 54.030 52.037 -0.042 0.000 0.635 675 A CB -0.662 18.290 19.000 -0.080 0.000 0.810 675 A HN 0.566 nan 8.150 nan 0.000 0.445 676 D N -0.907 119.530 120.400 0.062 0.000 2.149 676 D HA -0.191 4.450 4.640 0.000 0.000 0.198 676 D C 1.498 177.709 176.300 -0.149 0.000 0.990 676 D CA 1.363 55.347 54.000 -0.027 0.000 0.839 676 D CB -0.233 40.530 40.800 -0.062 0.000 0.948 676 D HN 0.593 nan 8.370 nan 0.000 0.460 677 H N -0.830 118.250 119.070 0.016 0.000 2.529 677 H HA 0.470 5.026 4.556 0.000 0.000 0.277 677 H C 0.178 175.501 175.328 -0.009 0.000 1.004 677 H CA 0.293 56.343 56.048 0.003 0.000 1.167 677 H CB 0.210 29.968 29.762 -0.007 0.000 1.445 677 H HN 0.119 nan 8.280 nan 0.000 0.554 678 A N 0.956 123.814 122.820 0.062 0.000 2.282 678 A HA 0.651 4.971 4.320 0.000 0.000 0.319 678 A C 0.305 177.898 177.584 0.015 0.000 1.121 678 A CA -0.259 51.794 52.037 0.027 0.000 0.836 678 A CB 0.597 19.591 19.000 -0.011 0.000 1.146 678 A HN 0.295 nan 8.150 nan 0.000 0.494 679 A N 2.109 124.941 122.820 0.020 0.000 2.445 679 A HA 0.498 4.818 4.320 0.000 0.000 0.242 679 A C -1.337 176.255 177.584 0.014 0.000 1.075 679 A CA -0.880 51.169 52.037 0.022 0.000 0.777 679 A CB -0.490 18.525 19.000 0.024 0.000 1.013 679 A HN 0.595 nan 8.150 nan 0.000 0.493 680 P HA -0.306 nan 4.420 nan 0.000 0.219 680 P C 1.098 178.422 177.300 0.040 0.000 1.158 680 P CA 2.312 65.435 63.100 0.039 0.000 0.895 680 P CB -0.028 31.701 31.700 0.049 0.000 0.792 681 E N -1.096 119.127 120.200 0.037 0.000 2.209 681 E HA -0.188 4.162 4.350 0.000 0.000 0.196 681 E C 0.976 177.602 176.600 0.044 0.000 0.993 681 E CA 1.283 57.708 56.400 0.042 0.000 0.819 681 E CB -0.738 28.983 29.700 0.034 0.000 0.745 681 E HN 0.353 nan 8.360 nan 0.000 0.477 682 D N 0.744 121.159 120.400 0.025 0.000 2.392 682 D HA 0.043 4.683 4.640 0.000 0.000 0.206 682 D C 1.382 177.670 176.300 -0.020 0.000 1.046 682 D CA 0.042 54.052 54.000 0.017 0.000 0.865 682 D CB 0.103 40.913 40.800 0.016 0.000 0.969 682 D HN 0.143 nan 8.370 nan 0.000 0.509 683 K N 0.679 121.028 120.400 -0.085 0.000 2.032 683 K HA -0.247 4.073 4.320 0.000 0.000 0.218 683 K C 2.086 178.503 176.600 -0.305 0.000 1.054 683 K CA 1.428 57.530 56.287 -0.307 0.000 0.941 683 K CB -0.417 31.753 32.500 -0.550 0.000 0.720 683 K HN 0.124 nan 8.250 nan 0.000 0.449 684 Y N 1.982 122.154 120.300 -0.213 0.000 2.097 684 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 684 Y C 2.391 178.279 175.900 -0.021 0.000 1.152 684 Y CA 1.932 60.023 58.100 -0.014 0.000 1.136 684 Y CB -0.395 38.099 38.460 0.056 0.000 0.975 684 Y HN 0.183 nan 8.280 nan 0.000 0.498 685 E N -0.236 119.913 120.200 -0.085 0.000 2.110 685 E HA -0.211 4.139 4.350 0.000 0.000 0.193 685 E C 2.264 178.822 176.600 -0.070 0.000 0.988 685 E CA 1.024 57.333 56.400 -0.153 0.000 0.804 685 E CB -0.307 29.373 29.700 -0.033 0.000 0.745 685 E HN 0.550 nan 8.360 nan 0.000 0.458 686 A N 0.678 123.496 122.820 -0.004 0.000 1.908 686 A HA -0.192 4.128 4.320 0.000 0.000 0.218 686 A C 1.972 179.640 177.584 0.141 0.000 1.181 686 A CA 1.370 53.458 52.037 0.085 0.000 0.627 686 A CB -0.863 18.145 19.000 0.013 0.000 0.818 686 A HN 0.486 nan 8.150 nan 0.000 0.445 687 F N 0.593 120.494 119.950 -0.082 0.000 2.060 687 F HA -0.137 4.390 4.527 0.001 0.000 0.295 687 F C 2.354 178.127 175.800 -0.046 0.000 1.120 687 F CA 1.939 59.919 58.000 -0.033 0.000 1.205 687 F CB -0.575 38.437 39.000 0.021 0.000 0.986 687 F HN 0.023 nan 8.300 nan 0.000 0.470 688 V N 0.659 120.660 119.914 0.145 0.000 2.282 688 V HA -0.315 3.805 4.120 0.000 0.000 0.249 688 V C 2.411 178.563 176.094 0.097 0.000 1.057 688 V CA 1.966 64.330 62.300 0.107 0.000 1.032 688 V CB -0.975 30.668 31.823 -0.299 0.000 0.645 688 V HN 0.470 nan 8.190 nan 0.000 0.447 689 L N -0.063 121.156 121.223 -0.005 0.000 1.989 689 L HA -0.223 4.117 4.340 0.000 0.000 0.211 689 L C 2.328 179.116 176.870 -0.136 0.000 1.071 689 L CA 2.294 57.089 54.840 -0.075 0.000 0.749 689 L CB -1.013 40.985 42.059 -0.103 0.000 0.890 689 L HN 0.437 nan 8.230 nan 0.000 0.431 690 H N -2.162 116.853 119.070 -0.092 0.000 2.423 690 H HA -0.118 4.438 4.556 -0.000 0.000 0.297 690 H C 1.730 176.937 175.328 -0.202 0.000 1.075 690 H CA 1.980 57.947 56.048 -0.135 0.000 1.342 690 H CB -0.291 29.384 29.762 -0.145 0.000 1.395 690 H HN 0.433 nan 8.280 nan 0.000 0.530 691 F N 0.308 120.076 119.950 -0.303 0.000 2.113 691 F HA -0.182 4.345 4.527 0.001 0.000 0.297 691 F C 2.641 178.207 175.800 -0.390 0.000 1.103 691 F CA 1.222 58.947 58.000 -0.459 0.000 1.248 691 F CB -0.439 38.136 39.000 -0.709 0.000 0.999 691 F HN 0.005 nan 8.300 nan 0.000 0.475 692 S N -0.042 115.595 115.700 -0.105 0.000 2.359 692 S HA -0.254 4.216 4.470 0.000 0.000 0.223 692 S C 2.005 176.507 174.600 -0.164 0.000 1.039 692 S CA 1.974 60.139 58.200 -0.059 0.000 1.042 692 S CB -0.403 62.840 63.200 0.072 0.000 0.915 692 S HN 0.551 nan 8.310 nan 0.000 0.439 693 E N 0.377 120.473 120.200 -0.172 0.000 2.046 693 E HA -0.032 4.318 4.350 0.000 0.000 0.190 693 E C 2.423 178.906 176.600 -0.195 0.000 0.982 693 E CA 0.867 57.170 56.400 -0.161 0.000 0.800 693 E CB -0.294 29.315 29.700 -0.152 0.000 0.756 693 E HN 0.553 nan 8.360 nan 0.000 0.449 694 A N 1.345 124.014 122.820 -0.250 0.000 1.940 694 A HA -0.192 4.128 4.320 0.000 0.000 0.219 694 A C 2.166 179.551 177.584 -0.332 0.000 1.176 694 A CA 1.118 52.995 52.037 -0.267 0.000 0.631 694 A CB -0.518 18.305 19.000 -0.295 0.000 0.814 694 A HN 0.203 nan 8.150 nan 0.000 0.446 695 L N -0.508 120.431 121.223 -0.474 0.000 2.056 695 L HA -0.067 4.273 4.340 0.000 0.000 0.207 695 L C 2.446 179.177 176.870 -0.232 0.000 1.078 695 L CA 1.826 56.407 54.840 -0.433 0.000 0.749 695 L CB -0.502 41.222 42.059 -0.558 0.000 0.901 695 L HN 0.336 nan 8.230 nan 0.000 0.433 696 R N -0.742 119.649 120.500 -0.181 0.000 2.096 696 R HA -0.115 4.225 4.340 0.000 0.000 0.235 696 R C 2.283 178.524 176.300 -0.097 0.000 1.127 696 R CA 1.814 57.849 56.100 -0.107 0.000 0.968 696 R CB -0.382 29.869 30.300 -0.081 0.000 0.861 696 R HN 0.389 nan 8.270 nan 0.000 0.440 697 I N 0.118 120.620 120.570 -0.114 0.000 2.179 697 I HA -0.287 3.883 4.170 0.000 0.000 0.242 697 I C 1.954 178.016 176.117 -0.092 0.000 1.088 697 I CA 1.068 62.313 61.300 -0.092 0.000 1.357 697 I CB -0.150 37.794 38.000 -0.094 0.000 1.051 697 I HN 0.101 nan 8.210 nan 0.000 0.409 698 I N 0.970 121.467 120.570 -0.122 0.000 2.335 698 I HA -0.247 3.923 4.170 0.000 0.000 0.251 698 I C 2.435 178.500 176.117 -0.087 0.000 1.129 698 I CA 1.437 62.670 61.300 -0.112 0.000 1.402 698 I CB -0.578 37.328 38.000 -0.156 0.000 1.069 698 I HN 0.144 nan 8.210 nan 0.000 0.424 699 A N -0.572 122.197 122.820 -0.086 0.000 2.167 699 A HA 0.343 4.663 4.320 0.000 0.000 0.214 699 A C 1.935 179.493 177.584 -0.043 0.000 1.151 699 A CA 0.796 52.798 52.037 -0.058 0.000 0.735 699 A CB -0.807 18.162 19.000 -0.052 0.000 0.802 699 A HN 0.612 nan 8.150 nan 0.000 0.467 700 G N -1.318 107.454 108.800 -0.046 0.000 2.137 700 G HA2 -0.209 3.751 3.960 0.000 0.000 0.237 700 G HA3 -0.209 3.751 3.960 0.000 0.000 0.237 700 G C 0.265 175.148 174.900 -0.029 0.000 1.002 700 G CA 0.354 45.433 45.100 -0.034 0.000 0.702 700 G HN 0.559 nan 8.290 nan 0.000 0.515 701 T N 2.556 117.090 114.554 -0.033 0.000 2.752 701 T HA 0.421 4.771 4.350 0.000 0.000 0.295 701 T C 0.056 174.742 174.700 -0.023 0.000 0.923 701 T CA -0.210 61.875 62.100 -0.025 0.000 1.112 701 T CB 1.787 70.639 68.868 -0.027 0.000 0.884 701 T HN 0.226 nan 8.240 nan 0.000 0.525 702 P HA -0.087 nan 4.420 nan 0.000 0.215 702 P C 0.192 177.487 177.300 -0.009 0.000 1.153 702 P CA 1.016 64.108 63.100 -0.013 0.000 0.853 702 P CB 0.395 32.089 31.700 -0.010 0.000 0.788 703 E N 0.852 121.050 120.200 -0.005 0.000 1.936 703 E HA 0.097 4.447 4.350 0.000 0.000 0.267 703 E C 0.987 177.589 176.600 0.003 0.000 1.076 703 E CA -0.154 56.249 56.400 0.006 0.000 0.870 703 E CB 1.357 31.062 29.700 0.008 0.000 1.093 703 E HN 0.055 nan 8.360 nan 0.000 0.411 704 V N 1.883 121.801 119.914 0.007 0.000 3.406 704 V HA -0.085 4.035 4.120 0.000 0.000 0.263 704 V C 1.450 177.551 176.094 0.012 0.000 1.172 704 V CA 1.245 63.540 62.300 -0.008 0.000 1.140 704 V CB -0.279 31.530 31.823 -0.025 0.000 0.784 704 V HN 0.542 nan 8.190 nan 0.000 0.467 705 H N 0.905 119.945 119.070 -0.050 0.000 2.283 705 H HA 0.709 5.265 4.556 -0.000 0.000 0.320 705 H C 0.860 176.165 175.328 -0.039 0.000 1.074 705 H CA 1.350 57.367 56.048 -0.052 0.000 1.476 705 H CB 0.618 30.351 29.762 -0.049 0.000 1.465 705 H HN 0.691 nan 8.280 nan 0.000 0.573 706 A N -0.929 121.867 122.820 -0.040 0.000 2.483 706 A HA 0.571 4.891 4.320 0.000 0.000 0.306 706 A C -1.328 176.256 177.584 0.000 0.000 1.137 706 A CA -0.077 51.905 52.037 -0.091 0.000 0.626 706 A CB 0.311 19.186 19.000 -0.209 0.000 1.352 706 A HN 0.755 nan 8.150 nan 0.000 0.508 707 V N 0.000 119.908 119.914 -0.011 0.000 2.409 707 V HA 0.000 4.120 4.120 0.000 0.000 0.244 707 V CA 0.000 62.303 62.300 0.004 0.000 1.235 707 V CB 0.000 31.823 31.823 0.000 0.000 1.184 707 V HN 0.000 nan 8.190 nan 0.000 0.556