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 1fvu_1_D DATA FIRST_RESID 601 DATA SEQUENCE DcPPDWSSYE GHcYRFFKEW MHWDDAEEFc TEQQTGAHLV SFQSKEEADF DATA SEQUENCE VRSLTSEMLK GDVVWIGLSD VWNKCRFEWT DGMEFDYXXX XLIAEYEcVA DATA SEQUENCE SKPTNNKWWI IPcTRFKNFV cEFQA 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 601 D HA 0.000 nan 4.640 nan 0.000 0.175 601 D C 0.000 176.340 176.300 0.067 0.000 2.045 601 D CA 0.000 54.020 54.000 0.034 0.000 0.868 601 D CB 0.000 40.809 40.800 0.015 0.000 0.688 602 c N 4.411 123.070 118.600 0.098 0.000 2.369 602 c HA 0.552 5.121 4.570 -0.002 0.000 0.358 602 c C -1.237 172.924 174.090 0.119 0.000 1.274 602 c CA -1.077 55.351 56.329 0.165 0.000 1.935 602 c CB 0.520 43.149 42.510 0.199 0.000 2.431 602 c HN 0.411 nan 8.230 nan 0.000 0.545 603 P HA 0.175 nan 4.420 nan 0.000 0.269 603 P C -2.574 174.859 177.300 0.222 0.000 1.217 603 P CA -0.607 62.547 63.100 0.090 0.000 0.783 603 P CB -0.407 31.308 31.700 0.025 0.000 0.898 604 P HA -0.058 nan 4.420 nan 0.000 0.270 604 P C 0.088 177.564 177.300 0.293 0.000 1.221 604 P CA 0.701 63.925 63.100 0.206 0.000 0.788 604 P CB 0.010 31.790 31.700 0.134 0.000 0.904 605 D N -3.277 117.240 120.400 0.196 0.000 2.229 605 D HA -0.174 4.465 4.640 -0.002 0.000 0.162 605 D C -0.671 175.697 176.300 0.112 0.000 1.436 605 D CA 1.511 55.571 54.000 0.100 0.000 1.324 605 D CB -1.856 38.963 40.800 0.032 0.000 1.258 605 D HN 0.371 nan 8.370 nan 0.000 0.477 606 W N 2.275 123.645 121.300 0.118 0.000 2.357 606 W HA 0.620 5.279 4.660 -0.002 0.000 0.317 606 W C 0.935 177.568 176.519 0.191 0.000 1.101 606 W CA -0.454 57.004 57.345 0.187 0.000 1.380 606 W CB 1.082 30.717 29.460 0.292 0.000 1.266 606 W HN -0.109 nan 8.180 nan 0.000 0.419 607 S N 2.485 118.422 115.700 0.394 0.000 2.614 607 S HA 0.604 5.072 4.470 -0.002 0.000 0.265 607 S C 0.186 175.097 174.600 0.518 0.000 1.303 607 S CA -0.192 58.247 58.200 0.398 0.000 1.000 607 S CB 0.517 63.927 63.200 0.349 0.000 0.935 607 S HN 0.326 nan 8.310 nan 0.000 0.551 608 S N 1.477 117.453 115.700 0.458 0.000 2.568 608 S HA 0.669 5.137 4.470 -0.002 0.000 0.293 608 S C -1.696 173.007 174.600 0.172 0.000 1.089 608 S CA -0.496 57.915 58.200 0.352 0.000 0.945 608 S CB 1.493 64.790 63.200 0.162 0.000 1.077 608 S HN 0.706 nan 8.310 nan 0.000 0.485 609 Y N 0.961 121.215 120.300 -0.077 0.000 2.390 609 Y HA 0.282 4.831 4.550 -0.002 0.000 0.324 609 Y C -0.584 175.269 175.900 -0.079 0.000 1.151 609 Y CA -0.572 57.263 58.100 -0.442 0.000 1.053 609 Y CB 0.746 38.332 38.460 -1.457 0.000 1.277 609 Y HN 0.864 nan 8.280 nan 0.000 0.432 610 E N 4.695 124.487 120.200 -0.680 0.000 2.183 610 E HA -0.288 4.061 4.350 -0.002 0.000 0.196 610 E C 1.087 177.633 176.600 -0.090 0.000 1.364 610 E CA 1.387 57.494 56.400 -0.488 0.000 0.700 610 E CB -1.295 27.933 29.700 -0.787 0.000 1.106 610 E HN 1.396 nan 8.360 nan 0.000 0.347 611 G N -0.402 108.370 108.800 -0.046 0.000 2.267 611 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.257 611 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.257 611 G C 0.109 174.964 174.900 -0.076 0.000 0.998 611 G CA 0.880 45.969 45.100 -0.018 0.000 0.620 611 G HN 0.525 nan 8.290 nan 0.000 0.529 612 H N -0.977 118.037 119.070 -0.093 0.000 2.676 612 H HA 0.782 5.337 4.556 -0.002 0.000 0.352 612 H C -0.068 175.068 175.328 -0.320 0.000 1.193 612 H CA -0.172 55.722 56.048 -0.258 0.000 1.243 612 H CB 1.629 31.231 29.762 -0.266 0.000 1.751 612 H HN 0.318 nan 8.280 nan 0.000 0.567 613 c N 2.013 120.254 118.600 -0.599 0.000 2.498 613 c HA 0.560 5.128 4.570 -0.002 0.000 0.316 613 c C -1.212 172.735 174.090 -0.237 0.000 1.209 613 c CA -0.809 55.309 56.329 -0.351 0.000 1.518 613 c CB -0.503 41.631 42.510 -0.628 0.000 2.147 613 c HN 0.624 nan 8.230 nan 0.000 0.483 614 Y N 0.860 121.426 120.300 0.443 0.000 2.545 614 Y HA 0.798 5.346 4.550 -0.002 0.000 0.348 614 Y C 0.123 176.234 175.900 0.351 0.000 1.002 614 Y CA -1.034 57.353 58.100 0.479 0.000 1.039 614 Y CB 1.200 39.922 38.460 0.437 0.000 1.271 614 Y HN 0.584 nan 8.280 nan 0.000 0.467 615 R N 2.059 122.727 120.500 0.281 0.000 2.515 615 R HA 0.394 4.733 4.340 -0.002 0.000 0.278 615 R C -2.091 174.148 176.300 -0.101 0.000 1.107 615 R CA -0.670 55.338 56.100 -0.152 0.000 0.945 615 R CB 1.352 31.081 30.300 -0.951 0.000 1.219 615 R HN 0.689 nan 8.270 nan 0.000 0.434 616 F N 4.643 124.418 119.950 -0.292 0.000 2.399 616 F HA 0.468 4.993 4.527 -0.002 0.000 0.342 616 F C -1.335 174.148 175.800 -0.528 0.000 1.106 616 F CA 0.157 57.996 58.000 -0.269 0.000 1.196 616 F CB 0.538 39.389 39.000 -0.249 0.000 1.163 616 F HN 0.395 nan 8.300 nan 0.000 0.547 617 F N 5.265 124.428 119.950 -1.311 0.000 2.507 617 F HA 0.358 4.883 4.527 -0.002 0.000 0.325 617 F C 0.603 175.549 175.800 -1.424 0.000 1.116 617 F CA -0.933 56.358 58.000 -1.181 0.000 0.930 617 F CB 1.624 39.847 39.000 -1.294 0.000 1.146 617 F HN 0.314 nan 8.300 nan 0.000 0.447 618 K N 1.825 121.823 120.400 -0.669 0.000 2.551 618 K HA 0.146 4.464 4.320 -0.002 0.000 0.204 618 K C -0.395 175.938 176.600 -0.444 0.000 1.033 618 K CA 0.151 56.133 56.287 -0.507 0.000 1.187 618 K CB -0.327 32.077 32.500 -0.160 0.000 0.900 618 K HN 0.640 nan 8.250 nan 0.000 0.499 619 E N -0.679 119.210 120.200 -0.518 0.000 2.283 619 E HA 0.174 4.523 4.350 -0.002 0.000 0.271 619 E C -1.007 175.451 176.600 -0.238 0.000 1.031 619 E CA -0.146 56.109 56.400 -0.241 0.000 0.868 619 E CB 0.550 30.118 29.700 -0.220 0.000 1.094 619 E HN 0.001 nan 8.360 nan 0.000 0.401 620 W N 3.552 124.910 121.300 0.096 0.000 2.278 620 W HA 0.453 5.112 4.660 -0.003 0.000 0.317 620 W C -0.486 176.277 176.519 0.407 0.000 1.030 620 W CA -0.264 57.218 57.345 0.228 0.000 1.334 620 W CB 0.419 29.972 29.460 0.155 0.000 1.215 620 W HN 0.209 nan 8.180 nan 0.000 0.405 621 M N 1.398 121.338 119.600 0.567 0.000 2.631 621 M HA 0.380 4.859 4.480 -0.002 0.000 0.288 621 M C -0.252 176.250 176.300 0.336 0.000 1.260 621 M CA -1.063 54.464 55.300 0.378 0.000 0.842 621 M CB 2.395 35.039 32.600 0.074 0.000 1.743 621 M HN 0.258 nan 8.290 nan 0.000 0.461 622 H N -0.701 118.278 119.070 -0.151 0.000 2.679 622 H HA -0.043 4.512 4.556 -0.002 0.000 0.369 622 H C 0.004 175.183 175.328 -0.247 0.000 1.178 622 H CA -0.149 55.800 56.048 -0.166 0.000 1.419 622 H CB 1.302 30.903 29.762 -0.269 0.000 1.458 622 H HN 0.781 nan 8.280 nan 0.000 0.605 623 W N 2.486 123.380 121.300 -0.677 0.000 2.317 623 W HA -0.258 4.402 4.660 -0.001 0.000 0.318 623 W C 1.688 177.847 176.519 -0.601 0.000 1.227 623 W CA 1.836 58.449 57.345 -1.221 0.000 1.269 623 W CB -0.166 28.394 29.460 -1.500 0.000 1.155 623 W HN 0.677 nan 8.180 nan 0.000 0.484 624 D N 0.119 120.540 120.400 0.036 0.000 2.116 624 D HA -0.222 4.417 4.640 -0.002 0.000 0.193 624 D C 1.646 177.825 176.300 -0.201 0.000 0.998 624 D CA 1.998 56.024 54.000 0.043 0.000 0.836 624 D CB -0.721 40.185 40.800 0.177 0.000 0.951 624 D HN 0.228 nan 8.370 nan 0.000 0.449 625 D N 0.192 120.484 120.400 -0.182 0.000 2.144 625 D HA -0.058 4.581 4.640 -0.002 0.000 0.200 625 D C 1.998 178.076 176.300 -0.371 0.000 0.978 625 D CA 1.014 54.896 54.000 -0.197 0.000 0.833 625 D CB -0.189 40.537 40.800 -0.123 0.000 0.961 625 D HN 0.142 nan 8.370 nan 0.000 0.470 626 A N 1.038 123.468 122.820 -0.649 0.000 1.873 626 A HA -0.201 4.117 4.320 -0.002 0.000 0.215 626 A C 2.158 179.188 177.584 -0.924 0.000 1.186 626 A CA 1.878 53.200 52.037 -1.192 0.000 0.616 626 A CB -0.519 17.649 19.000 -1.387 0.000 0.823 626 A HN 0.158 nan 8.150 nan 0.000 0.442 627 E N 0.388 120.031 120.200 -0.928 0.000 2.038 627 E HA -0.247 4.102 4.350 -0.002 0.000 0.195 627 E C 1.957 178.315 176.600 -0.403 0.000 1.000 627 E CA 2.014 57.965 56.400 -0.747 0.000 0.803 627 E CB -0.428 28.646 29.700 -1.043 0.000 0.750 627 E HN 0.676 nan 8.360 nan 0.000 0.448 628 E N -1.005 119.004 120.200 -0.318 0.000 2.058 628 E HA -0.232 4.116 4.350 -0.002 0.000 0.194 628 E C 2.026 178.525 176.600 -0.167 0.000 0.997 628 E CA 1.364 57.651 56.400 -0.189 0.000 0.801 628 E CB -0.453 29.172 29.700 -0.125 0.000 0.746 628 E HN 0.412 nan 8.360 nan 0.000 0.450 629 F N 1.056 120.816 119.950 -0.317 0.000 2.091 629 F HA -0.295 4.230 4.527 -0.002 0.000 0.299 629 F C 2.340 177.987 175.800 -0.254 0.000 1.103 629 F CA 1.764 59.603 58.000 -0.268 0.000 1.228 629 F CB -0.523 38.290 39.000 -0.312 0.000 0.984 629 F HN 0.166 nan 8.300 nan 0.000 0.477 630 c N 0.292 118.808 118.600 -0.140 0.000 2.413 630 c HA -0.192 4.377 4.570 -0.002 0.000 0.277 630 c C 2.926 176.889 174.090 -0.211 0.000 1.265 630 c CA 1.855 58.108 56.329 -0.128 0.000 1.752 630 c CB -1.646 40.832 42.510 -0.054 0.000 1.998 630 c HN 0.733 nan 8.230 nan 0.000 0.489 631 T N -1.549 112.833 114.554 -0.286 0.000 3.035 631 T HA -0.072 4.277 4.350 -0.002 0.000 0.268 631 T C 1.196 175.731 174.700 -0.275 0.000 1.109 631 T CA 1.247 63.150 62.100 -0.329 0.000 1.119 631 T CB -0.383 68.289 68.868 -0.327 0.000 0.900 631 T HN 0.643 nan 8.240 nan 0.000 0.503 632 E N 0.045 120.067 120.200 -0.296 0.000 2.463 632 E HA 0.110 4.458 4.350 -0.002 0.000 0.193 632 E C 1.821 178.232 176.600 -0.315 0.000 1.041 632 E CA -0.190 56.042 56.400 -0.281 0.000 0.879 632 E CB 0.265 29.808 29.700 -0.262 0.000 0.997 632 E HN 0.421 nan 8.360 nan 0.000 0.478 633 Q N -0.060 119.549 119.800 -0.317 0.000 2.274 633 Q HA 0.151 4.490 4.340 -0.002 0.000 0.198 633 Q C 0.457 176.347 176.000 -0.182 0.000 0.955 633 Q CA 0.923 56.609 55.803 -0.195 0.000 0.859 633 Q CB 0.622 29.370 28.738 0.017 0.000 0.956 633 Q HN 0.200 nan 8.270 nan 0.000 0.516 634 Q N -0.393 119.232 119.800 -0.292 0.000 2.416 634 Q HA 0.515 4.854 4.340 -0.002 0.000 0.281 634 Q C -0.737 175.012 176.000 -0.418 0.000 1.067 634 Q CA -0.283 55.233 55.803 -0.479 0.000 0.809 634 Q CB 1.609 29.766 28.738 -0.968 0.000 1.418 634 Q HN 0.289 nan 8.270 nan 0.000 0.411 635 T N -0.453 113.879 114.554 -0.370 0.000 2.908 635 T HA 0.339 4.687 4.350 -0.002 0.000 0.301 635 T C 1.124 175.675 174.700 -0.248 0.000 1.019 635 T CA 1.038 62.980 62.100 -0.264 0.000 1.152 635 T CB -0.247 68.499 68.868 -0.204 0.000 0.966 635 T HN 0.821 nan 8.240 nan 0.000 0.540 636 G N 1.295 109.987 108.800 -0.179 0.000 2.168 636 G HA2 0.159 4.117 3.960 -0.002 0.000 0.263 636 G HA3 0.159 4.117 3.960 -0.002 0.000 0.263 636 G C 0.514 175.376 174.900 -0.063 0.000 0.977 636 G CA 0.580 45.631 45.100 -0.082 0.000 0.659 636 G HN 1.984 nan 8.290 nan 0.000 0.533 637 A N 0.135 122.839 122.820 -0.195 0.000 2.322 637 A HA 0.757 5.076 4.320 -0.002 0.000 0.269 637 A C 0.379 177.806 177.584 -0.262 0.000 1.094 637 A CA 0.077 52.088 52.037 -0.043 0.000 0.807 637 A CB 0.564 19.556 19.000 -0.015 0.000 1.047 637 A HN 0.560 nan 8.150 nan 0.000 0.487 638 H N -0.092 119.049 119.070 0.118 0.000 2.947 638 H HA 0.361 4.916 4.556 -0.002 0.000 0.290 638 H C -0.792 174.566 175.328 0.051 0.000 1.430 638 H CA -0.673 55.394 56.048 0.032 0.000 1.189 638 H CB 0.950 30.725 29.762 0.022 0.000 1.875 638 H HN 0.561 nan 8.280 nan 0.000 0.568 639 L N 1.332 122.606 121.223 0.085 0.000 2.461 639 L HA 0.007 4.346 4.340 -0.002 0.000 0.272 639 L C 0.893 177.820 176.870 0.094 0.000 1.197 639 L CA -0.076 54.774 54.840 0.017 0.000 0.836 639 L CB 0.628 42.577 42.059 -0.184 0.000 1.105 639 L HN 0.225 nan 8.230 nan 0.000 0.477 640 V N 3.219 123.202 119.914 0.115 0.000 2.814 640 V HA 0.022 4.141 4.120 -0.002 0.000 0.307 640 V C 0.351 176.377 176.094 -0.114 0.000 1.089 640 V CA 0.174 62.541 62.300 0.111 0.000 1.212 640 V CB 1.265 33.186 31.823 0.162 0.000 0.912 640 V HN 0.889 nan 8.190 nan 0.000 0.497 641 S N 6.879 122.573 115.700 -0.009 0.000 2.502 641 S HA 0.624 5.093 4.470 -0.002 0.000 0.304 641 S C -0.930 173.746 174.600 0.127 0.000 1.097 641 S CA -0.668 57.490 58.200 -0.069 0.000 1.045 641 S CB 1.255 64.477 63.200 0.037 0.000 1.019 641 S HN 0.526 nan 8.310 nan 0.000 0.481 642 F N 1.907 121.938 119.950 0.135 0.000 2.361 642 F HA 0.349 4.875 4.527 -0.002 0.000 0.364 642 F C 1.502 177.433 175.800 0.218 0.000 1.120 642 F CA -0.754 57.373 58.000 0.210 0.000 1.102 642 F CB 1.344 40.547 39.000 0.339 0.000 1.183 642 F HN 0.669 nan 8.300 nan 0.000 0.476 643 Q N 1.599 121.612 119.800 0.355 0.000 2.319 643 Q HA 0.108 4.447 4.340 -0.002 0.000 0.209 643 Q C -0.167 175.944 176.000 0.185 0.000 0.884 643 Q CA -0.015 55.925 55.803 0.228 0.000 0.938 643 Q CB 0.809 29.638 28.738 0.153 0.000 1.098 643 Q HN 0.674 nan 8.270 nan 0.000 0.517 644 S N -1.481 114.332 115.700 0.188 0.000 2.552 644 S HA 0.230 4.699 4.470 -0.002 0.000 0.272 644 S C -0.028 174.596 174.600 0.040 0.000 1.150 644 S CA -0.982 57.282 58.200 0.105 0.000 0.849 644 S CB 1.713 64.972 63.200 0.098 0.000 1.113 644 S HN 0.135 nan 8.310 nan 0.000 0.458 645 K N 0.679 121.077 120.400 -0.003 0.000 2.152 645 K HA -0.162 4.156 4.320 -0.002 0.000 0.206 645 K C 1.141 177.684 176.600 -0.094 0.000 1.048 645 K CA 2.092 58.340 56.287 -0.065 0.000 0.933 645 K CB -0.244 32.221 32.500 -0.058 0.000 0.721 645 K HN 0.605 nan 8.250 nan 0.000 0.447 646 E N 0.918 121.096 120.200 -0.037 0.000 2.072 646 E HA -0.174 4.174 4.350 -0.002 0.000 0.191 646 E C 1.784 178.293 176.600 -0.151 0.000 0.985 646 E CA 1.400 57.782 56.400 -0.031 0.000 0.801 646 E CB -0.063 29.691 29.700 0.090 0.000 0.750 646 E HN 0.477 nan 8.360 nan 0.000 0.452 647 E N 0.070 120.206 120.200 -0.108 0.000 2.153 647 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 647 E C 1.840 178.204 176.600 -0.394 0.000 0.988 647 E CA 0.986 57.240 56.400 -0.243 0.000 0.811 647 E CB -0.054 29.712 29.700 0.109 0.000 0.746 647 E HN 0.247 nan 8.360 nan 0.000 0.466 648 A N 1.103 123.603 122.820 -0.532 0.000 1.929 648 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 648 A C 1.754 179.059 177.584 -0.465 0.000 1.176 648 A CA 1.469 52.948 52.037 -0.929 0.000 0.628 648 A CB -0.295 18.112 19.000 -0.990 0.000 0.816 648 A HN 0.243 nan 8.150 nan 0.000 0.444 649 D N -0.822 119.395 120.400 -0.304 0.000 2.117 649 D HA -0.146 4.493 4.640 -0.002 0.000 0.197 649 D C 1.589 177.761 176.300 -0.214 0.000 0.987 649 D CA 1.286 55.164 54.000 -0.203 0.000 0.829 649 D CB -0.423 40.299 40.800 -0.130 0.000 0.961 649 D HN 0.466 nan 8.370 nan 0.000 0.460 650 F N 1.832 121.511 119.950 -0.453 0.000 2.051 650 F HA -0.218 4.307 4.527 -0.002 0.000 0.296 650 F C 2.277 177.854 175.800 -0.372 0.000 1.122 650 F CA 1.095 58.799 58.000 -0.493 0.000 1.201 650 F CB -0.615 37.810 39.000 -0.958 0.000 0.978 650 F HN -0.227 nan 8.300 nan 0.000 0.472 651 V N 1.508 121.136 119.914 -0.476 0.000 2.380 651 V HA -0.360 3.758 4.120 -0.002 0.000 0.251 651 V C 2.598 178.512 176.094 -0.299 0.000 1.063 651 V CA 2.319 64.392 62.300 -0.379 0.000 1.055 651 V CB -1.006 30.820 31.823 0.005 0.000 0.657 651 V HN 0.418 nan 8.190 nan 0.000 0.455 652 R N 0.979 121.325 120.500 -0.256 0.000 2.159 652 R HA -0.169 4.170 4.340 -0.002 0.000 0.237 652 R C 2.203 178.349 176.300 -0.258 0.000 1.131 652 R CA 1.712 57.695 56.100 -0.194 0.000 0.982 652 R CB -0.313 29.895 30.300 -0.154 0.000 0.868 652 R HN 0.664 nan 8.270 nan 0.000 0.453 653 S N -0.537 114.956 115.700 -0.345 0.000 2.660 653 S HA 0.048 4.516 4.470 -0.002 0.000 0.223 653 S C 1.390 175.764 174.600 -0.376 0.000 0.963 653 S CA 0.150 58.149 58.200 -0.335 0.000 0.932 653 S CB 0.065 63.065 63.200 -0.333 0.000 0.775 653 S HN 0.399 nan 8.310 nan 0.000 0.531 654 L N 0.970 121.950 121.223 -0.405 0.000 2.731 654 L HA 0.211 4.549 4.340 -0.002 0.000 0.240 654 L C 1.880 178.445 176.870 -0.509 0.000 1.120 654 L CA 0.558 55.179 54.840 -0.365 0.000 0.913 654 L CB -0.215 41.672 42.059 -0.288 0.000 1.213 654 L HN 0.407 nan 8.230 nan 0.000 0.515 655 T N -3.094 111.104 114.554 -0.594 0.000 3.317 655 T HA -0.024 4.324 4.350 -0.002 0.000 0.250 655 T C 1.825 176.016 174.700 -0.848 0.000 1.106 655 T CA 0.511 61.977 62.100 -1.058 0.000 0.986 655 T CB -0.258 68.271 68.868 -0.566 0.000 1.010 655 T HN 0.353 nan 8.240 nan 0.000 0.560 656 S N 1.387 116.739 115.700 -0.579 0.000 2.380 656 S HA -0.206 4.263 4.470 -0.002 0.000 0.229 656 S C 1.232 175.637 174.600 -0.325 0.000 1.043 656 S CA 1.177 59.160 58.200 -0.361 0.000 1.038 656 S CB -0.620 62.427 63.200 -0.254 0.000 0.872 656 S HN 0.594 nan 8.310 nan 0.000 0.456 657 E N 1.154 121.124 120.200 -0.383 0.000 2.346 657 E HA 0.488 4.837 4.350 -0.002 0.000 0.317 657 E C -0.446 176.097 176.600 -0.095 0.000 1.404 657 E CA -0.057 56.245 56.400 -0.163 0.000 1.534 657 E CB -0.388 29.299 29.700 -0.021 0.000 1.309 657 E HN 0.605 nan 8.360 nan 0.000 0.499 658 M N 2.105 121.622 119.600 -0.138 0.000 2.520 658 M HA 0.309 4.788 4.480 -0.002 0.000 0.280 658 M C -1.591 174.709 176.300 0.001 0.000 1.232 658 M CA -1.207 54.078 55.300 -0.025 0.000 0.892 658 M CB 1.065 33.607 32.600 -0.098 0.000 1.728 658 M HN 0.113 nan 8.290 nan 0.000 0.475 659 L N 1.263 122.534 121.223 0.080 0.000 2.475 659 L HA 0.583 4.922 4.340 -0.002 0.000 0.253 659 L C -0.137 176.753 176.870 0.032 0.000 1.198 659 L CA -0.148 54.736 54.840 0.074 0.000 0.814 659 L CB -0.088 42.058 42.059 0.146 0.000 1.134 659 L HN 0.609 nan 8.230 nan 0.000 0.478 660 K N -0.913 119.494 120.400 0.012 0.000 2.258 660 K HA 0.591 4.910 4.320 -0.002 0.000 0.236 660 K C 0.679 177.270 176.600 -0.015 0.000 1.008 660 K CA -0.169 56.112 56.287 -0.010 0.000 0.869 660 K CB 1.451 33.938 32.500 -0.023 0.000 1.171 660 K HN 0.799 nan 8.250 nan 0.000 0.447 661 G N 0.999 109.778 108.800 -0.035 0.000 2.205 661 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.261 661 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.261 661 G C -0.081 174.761 174.900 -0.097 0.000 0.980 661 G CA 0.640 45.700 45.100 -0.067 0.000 0.632 661 G HN 0.636 nan 8.290 nan 0.000 0.533 662 D N -0.281 120.087 120.400 -0.053 0.000 2.440 662 D HA 0.682 5.321 4.640 -0.002 0.000 0.258 662 D C 0.768 177.024 176.300 -0.072 0.000 1.092 662 D CA 0.358 54.328 54.000 -0.051 0.000 1.016 662 D CB 1.844 42.669 40.800 0.043 0.000 1.141 662 D HN 0.847 nan 8.370 nan 0.000 0.552 663 V N -1.237 118.616 119.914 -0.101 0.000 3.113 663 V HA 0.764 4.883 4.120 -0.002 0.000 0.316 663 V C -0.732 175.284 176.094 -0.130 0.000 1.125 663 V CA -0.910 61.337 62.300 -0.087 0.000 1.026 663 V CB 1.625 33.386 31.823 -0.102 0.000 1.080 663 V HN 0.297 nan 8.190 nan 0.000 0.444 664 V N 1.718 121.604 119.914 -0.047 0.000 2.540 664 V HA 0.554 4.673 4.120 -0.002 0.000 0.302 664 V C -0.850 175.273 176.094 0.049 0.000 1.035 664 V CA -0.785 61.503 62.300 -0.019 0.000 0.873 664 V CB 1.642 33.552 31.823 0.144 0.000 0.992 664 V HN 0.978 nan 8.190 nan 0.000 0.428 665 W N 6.698 128.055 121.300 0.095 0.000 2.193 665 W HA 0.451 5.109 4.660 -0.003 0.000 0.338 665 W C 0.448 176.967 176.519 -0.001 0.000 1.310 665 W CA -0.346 57.045 57.345 0.077 0.000 1.243 665 W CB 0.568 30.040 29.460 0.020 0.000 1.165 665 W HN 0.617 nan 8.180 nan 0.000 0.566 666 I N -0.292 120.436 120.570 0.263 0.000 3.108 666 I HA 0.707 4.876 4.170 -0.002 0.000 0.312 666 I C 0.859 177.024 176.117 0.080 0.000 1.095 666 I CA -1.439 59.819 61.300 -0.070 0.000 1.000 666 I CB 1.645 39.329 38.000 -0.526 0.000 1.229 666 I HN 0.504 nan 8.210 nan 0.000 0.454 667 G N 3.468 112.247 108.800 -0.036 0.000 3.325 667 G HA2 0.365 4.323 3.960 -0.002 0.000 0.242 667 G HA3 0.365 4.323 3.960 -0.002 0.000 0.242 667 G C -0.193 174.805 174.900 0.164 0.000 1.120 667 G CA -0.022 45.160 45.100 0.137 0.000 1.778 667 G HN 0.392 nan 8.290 nan 0.000 0.610 668 L N 1.123 122.398 121.223 0.087 0.000 2.381 668 L HA 0.596 4.934 4.340 -0.002 0.000 0.274 668 L C -0.145 176.396 176.870 -0.548 0.000 0.988 668 L CA -0.671 54.068 54.840 -0.168 0.000 0.824 668 L CB 2.382 44.318 42.059 -0.205 0.000 1.263 668 L HN 0.240 nan 8.230 nan 0.000 0.410 669 S N -0.229 115.056 115.700 -0.692 0.000 2.618 669 S HA 0.490 4.959 4.470 -0.002 0.000 0.277 669 S C -0.383 173.884 174.600 -0.555 0.000 1.138 669 S CA -0.692 56.878 58.200 -1.050 0.000 0.844 669 S CB 2.035 64.159 63.200 -1.793 0.000 1.127 669 S HN 0.708 nan 8.310 nan 0.000 0.474 670 D N 0.163 120.269 120.400 -0.490 0.000 2.701 670 D HA -0.144 4.495 4.640 -0.002 0.000 0.235 670 D C 0.996 177.176 176.300 -0.200 0.000 1.155 670 D CA 1.015 54.941 54.000 -0.124 0.000 0.649 670 D CB -1.436 39.424 40.800 0.100 0.000 1.050 670 D HN 1.145 nan 8.370 nan 0.000 0.425 671 V N -3.668 115.991 119.914 -0.425 0.000 3.026 671 V HA -0.076 4.042 4.120 -0.002 0.000 0.265 671 V C 1.948 177.786 176.094 -0.428 0.000 1.121 671 V CA 1.628 63.617 62.300 -0.519 0.000 1.142 671 V CB -0.870 30.488 31.823 -0.774 0.000 0.730 671 V HN 0.455 nan 8.190 nan 0.000 0.503 672 W N -0.534 120.774 121.300 0.012 0.000 2.630 672 W HA 0.252 4.913 4.660 0.001 0.000 0.275 672 W C 2.419 179.025 176.519 0.145 0.000 1.192 672 W CA -0.005 57.380 57.345 0.066 0.000 1.410 672 W CB -0.172 29.340 29.460 0.087 0.000 1.075 672 W HN 0.114 nan 8.180 nan 0.000 0.581 673 N N 1.113 120.024 118.700 0.351 0.000 2.453 673 N HA -0.090 4.648 4.740 -0.002 0.000 0.183 673 N C 1.069 176.715 175.510 0.226 0.000 1.041 673 N CA 1.022 54.268 53.050 0.326 0.000 0.900 673 N CB -0.205 38.416 38.487 0.224 0.000 0.961 673 N HN 0.279 nan 8.380 nan 0.000 0.443 674 K N 0.030 120.494 120.400 0.106 0.000 2.487 674 K HA 0.100 4.418 4.320 -0.002 0.000 0.192 674 K C 0.542 177.110 176.600 -0.053 0.000 1.027 674 K CA -0.034 56.264 56.287 0.019 0.000 1.054 674 K CB 0.242 32.721 32.500 -0.035 0.000 0.824 674 K HN 0.102 nan 8.250 nan 0.000 0.510 675 C N 1.083 120.314 119.300 -0.114 0.000 2.563 675 C HA 0.280 4.739 4.460 -0.002 0.000 0.358 675 C C 0.864 175.444 174.990 -0.684 0.000 1.336 675 C CA -0.871 57.911 59.018 -0.394 0.000 2.454 675 C CB 0.247 27.675 27.740 -0.520 0.000 2.448 675 C HN 0.387 nan 8.230 nan 0.000 0.670 676 R N -0.252 119.864 120.500 -0.640 0.000 2.598 676 R HA 0.713 5.052 4.340 -0.002 0.000 0.279 676 R C -1.450 174.357 176.300 -0.821 0.000 0.984 676 R CA -0.162 55.684 56.100 -0.422 0.000 0.999 676 R CB 1.026 31.232 30.300 -0.156 0.000 1.114 676 R HN 0.597 nan 8.270 nan 0.000 0.493 677 F N 0.027 119.818 119.950 -0.265 0.000 2.603 677 F HA 0.390 4.916 4.527 -0.001 0.000 0.317 677 F C -0.176 175.291 175.800 -0.555 0.000 1.066 677 F CA -0.894 56.719 58.000 -0.645 0.000 0.941 677 F CB 2.122 40.327 39.000 -1.327 0.000 1.291 677 F HN 0.495 nan 8.300 nan 0.000 0.472 678 E N -0.019 120.012 120.200 -0.282 0.000 2.372 678 E HA 0.419 4.768 4.350 -0.002 0.000 0.279 678 E C -2.173 174.335 176.600 -0.153 0.000 0.946 678 E CA -1.048 55.281 56.400 -0.118 0.000 0.769 678 E CB 1.590 31.304 29.700 0.023 0.000 1.230 678 E HN 0.528 nan 8.360 nan 0.000 0.442 679 W N 0.926 122.275 121.300 0.081 0.000 2.253 679 W HA 0.272 4.931 4.660 -0.002 0.000 0.348 679 W C 1.762 178.305 176.519 0.040 0.000 1.229 679 W CA 0.210 57.591 57.345 0.060 0.000 1.335 679 W CB 1.402 30.905 29.460 0.073 0.000 1.165 679 W HN 0.759 nan 8.180 nan 0.000 0.631 680 T N -2.899 111.834 114.554 0.298 0.000 3.055 680 T HA -0.079 4.270 4.350 -0.002 0.000 0.265 680 T C 0.292 175.079 174.700 0.144 0.000 1.111 680 T CA 0.829 63.029 62.100 0.167 0.000 1.118 680 T CB -0.426 68.515 68.868 0.121 0.000 0.909 680 T HN 0.438 nan 8.240 nan 0.000 0.501 681 D N 0.873 121.372 120.400 0.166 0.000 2.539 681 D HA 0.381 5.020 4.640 -0.002 0.000 0.280 681 D C 1.657 178.014 176.300 0.095 0.000 1.208 681 D CA -0.350 53.704 54.000 0.090 0.000 1.088 681 D CB -0.069 40.751 40.800 0.032 0.000 1.149 681 D HN 0.061 nan 8.370 nan 0.000 0.596 682 G N -1.252 107.577 108.800 0.047 0.000 2.776 682 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.209 682 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.209 682 G C 0.760 175.691 174.900 0.052 0.000 1.145 682 G CA -0.170 44.960 45.100 0.050 0.000 0.791 682 G HN 0.412 nan 8.290 nan 0.000 0.530 683 M N 1.858 121.473 119.600 0.024 0.000 2.219 683 M HA 0.228 4.707 4.480 -0.002 0.000 0.353 683 M C 0.505 176.927 176.300 0.203 0.000 1.304 683 M CA -0.267 55.020 55.300 -0.021 0.000 1.115 683 M CB 0.527 32.908 32.600 -0.366 0.000 1.664 683 M HN 0.352 nan 8.290 nan 0.000 0.459 684 E N 4.364 124.670 120.200 0.177 0.000 2.301 684 E HA 0.209 4.558 4.350 -0.002 0.000 0.275 684 E C -1.429 175.390 176.600 0.365 0.000 1.030 684 E CA -0.705 55.854 56.400 0.266 0.000 0.852 684 E CB 0.978 30.776 29.700 0.164 0.000 1.060 684 E HN 0.608 nan 8.360 nan 0.000 0.401 685 F N 2.843 122.940 119.950 0.245 0.000 2.420 685 F HA 0.162 4.687 4.527 -0.004 0.000 0.352 685 F C -0.090 175.701 175.800 -0.015 0.000 1.108 685 F CA -0.532 57.538 58.000 0.118 0.000 1.162 685 F CB 1.044 39.961 39.000 -0.138 0.000 1.118 685 F HN 0.496 nan 8.300 nan 0.000 0.510 686 D N 6.206 126.210 120.400 -0.661 0.000 2.396 686 D HA 0.102 4.741 4.640 -0.002 0.000 0.225 686 D C -0.673 175.330 176.300 -0.496 0.000 1.121 686 D CA 0.054 53.822 54.000 -0.386 0.000 0.853 686 D CB 0.302 40.955 40.800 -0.245 0.000 1.043 686 D HN 0.397 nan 8.370 nan 0.000 0.500 693 I N -1.675 118.907 120.570 0.020 0.000 3.793 693 I HA 0.536 4.704 4.170 -0.002 0.000 0.315 693 I C 0.898 176.997 176.117 -0.030 0.000 1.275 693 I CA 0.184 61.451 61.300 -0.054 0.000 1.214 693 I CB 0.424 38.306 38.000 -0.197 0.000 1.018 693 I HN 0.409 nan 8.210 nan 0.000 0.439 694 A N 0.922 123.779 122.820 0.062 0.000 2.346 694 A HA 0.625 4.944 4.320 -0.002 0.000 0.313 694 A C -0.467 177.210 177.584 0.155 0.000 1.140 694 A CA -0.597 51.509 52.037 0.116 0.000 0.826 694 A CB 0.994 20.141 19.000 0.245 0.000 1.332 694 A HN 0.317 nan 8.150 nan 0.000 0.457 695 E N -0.362 119.945 120.200 0.180 0.000 2.373 695 E HA 0.176 4.524 4.350 -0.002 0.000 0.263 695 E C -1.258 175.493 176.600 0.251 0.000 1.073 695 E CA -0.177 56.335 56.400 0.186 0.000 0.894 695 E CB 0.579 30.375 29.700 0.159 0.000 1.008 695 E HN 0.498 nan 8.360 nan 0.000 0.420 696 Y N 3.125 123.450 120.300 0.041 0.000 2.680 696 Y HA 0.025 4.573 4.550 -0.003 0.000 0.356 696 Y C -0.490 175.378 175.900 -0.052 0.000 1.122 696 Y CA 0.005 58.087 58.100 -0.031 0.000 1.509 696 Y CB -0.285 38.138 38.460 -0.062 0.000 1.245 696 Y HN 0.348 nan 8.280 nan 0.000 0.513 697 E N 4.489 124.583 120.200 -0.177 0.000 2.227 697 E HA 0.511 4.860 4.350 -0.002 0.000 0.268 697 E C -0.937 175.335 176.600 -0.546 0.000 0.907 697 E CA -0.737 55.509 56.400 -0.256 0.000 0.786 697 E CB 1.731 31.430 29.700 -0.002 0.000 1.191 697 E HN 0.472 nan 8.360 nan 0.000 0.411 698 c N 1.004 119.329 118.600 -0.460 0.000 3.044 698 c HA 0.570 5.139 4.570 -0.002 0.000 0.315 698 c C -0.318 173.704 174.090 -0.113 0.000 1.320 698 c CA -0.656 55.320 56.329 -0.589 0.000 1.582 698 c CB 1.712 43.558 42.510 -1.107 0.000 2.039 698 c HN 0.486 nan 8.230 nan 0.000 0.466 699 V N 1.686 121.555 119.914 -0.076 0.000 2.435 699 V HA 0.779 4.897 4.120 -0.002 0.000 0.290 699 V C 0.229 176.516 176.094 0.321 0.000 1.030 699 V CA -0.101 62.261 62.300 0.102 0.000 0.881 699 V CB 1.200 32.973 31.823 -0.082 0.000 0.983 699 V HN 1.078 nan 8.190 nan 0.000 0.445 700 A N 3.114 126.102 122.820 0.280 0.000 2.401 700 A HA 0.833 5.152 4.320 -0.002 0.000 0.310 700 A C -0.393 177.312 177.584 0.202 0.000 1.075 700 A CA -0.546 51.607 52.037 0.194 0.000 0.746 700 A CB 2.020 20.982 19.000 -0.063 0.000 1.277 700 A HN 0.728 nan 8.150 nan 0.000 0.425 701 S N 0.614 116.418 115.700 0.173 0.000 2.475 701 S HA 0.477 4.946 4.470 -0.002 0.000 0.298 701 S C -0.362 174.413 174.600 0.291 0.000 1.119 701 S CA -0.573 57.821 58.200 0.325 0.000 1.085 701 S CB 0.691 64.120 63.200 0.382 0.000 1.028 701 S HN 0.629 nan 8.310 nan 0.000 0.489 702 K N 5.421 126.038 120.400 0.363 0.000 2.263 702 K HA 0.360 4.679 4.320 -0.002 0.000 0.282 702 K C -1.758 174.947 176.600 0.175 0.000 1.089 702 K CA -2.320 54.100 56.287 0.222 0.000 0.907 702 K CB 0.808 33.464 32.500 0.259 0.000 1.148 702 K HN 0.406 nan 8.250 nan 0.000 0.470 703 P HA -0.151 nan 4.420 nan 0.000 0.240 703 P C 0.667 177.974 177.300 0.012 0.000 1.186 703 P CA 0.952 64.076 63.100 0.040 0.000 0.755 703 P CB 0.088 31.776 31.700 -0.021 0.000 0.870 704 T N -1.574 113.003 114.554 0.039 0.000 2.755 704 T HA -0.067 4.282 4.350 -0.002 0.000 0.251 704 T C 1.402 176.119 174.700 0.028 0.000 1.044 704 T CA 1.056 63.169 62.100 0.022 0.000 1.154 704 T CB -0.892 67.996 68.868 0.034 0.000 0.866 704 T HN 0.152 nan 8.240 nan 0.000 0.416 705 N N 1.102 119.841 118.700 0.065 0.000 2.235 705 N HA 0.147 4.886 4.740 -0.002 0.000 0.231 705 N C -0.056 175.492 175.510 0.063 0.000 1.177 705 N CA -0.063 53.017 53.050 0.050 0.000 0.874 705 N CB -0.922 37.598 38.487 0.055 0.000 1.097 705 N HN 0.705 nan 8.380 nan 0.000 0.518 706 N N -0.197 118.565 118.700 0.104 0.000 2.713 706 N HA -0.172 4.567 4.740 -0.002 0.000 0.251 706 N C -0.850 174.817 175.510 0.261 0.000 1.117 706 N CA 0.640 53.788 53.050 0.165 0.000 0.770 706 N CB -0.319 38.194 38.487 0.043 0.000 1.137 706 N HN 0.278 nan 8.380 nan 0.000 0.566 707 K N 0.351 120.888 120.400 0.228 0.000 2.258 707 K HA 0.147 4.466 4.320 -0.002 0.000 0.264 707 K C 0.031 176.888 176.600 0.428 0.000 1.007 707 K CA 0.234 56.609 56.287 0.147 0.000 0.941 707 K CB 0.379 32.912 32.500 0.055 0.000 0.966 707 K HN 0.100 nan 8.250 nan 0.000 0.480 708 W N 1.668 122.969 121.300 0.001 0.000 2.433 708 W HA 0.244 4.903 4.660 -0.003 0.000 0.315 708 W C -0.582 175.862 176.519 -0.126 0.000 1.087 708 W CA -1.016 56.367 57.345 0.063 0.000 1.205 708 W CB 0.020 29.525 29.460 0.075 0.000 1.288 708 W HN 0.420 nan 8.180 nan 0.000 0.504 709 W N 3.429 124.898 121.300 0.282 0.000 2.573 709 W HA 0.581 5.239 4.660 -0.003 0.000 0.326 709 W C -0.275 176.341 176.519 0.161 0.000 1.049 709 W CA -0.778 56.678 57.345 0.185 0.000 1.220 709 W CB 0.971 30.505 29.460 0.124 0.000 1.373 709 W HN -0.060 nan 8.180 nan 0.000 0.507 710 I N 5.990 126.749 120.570 0.314 0.000 2.312 710 I HA 0.396 4.565 4.170 -0.002 0.000 0.290 710 I C 0.199 176.478 176.117 0.270 0.000 1.008 710 I CA -0.647 60.781 61.300 0.212 0.000 1.226 710 I CB 0.023 38.108 38.000 0.142 0.000 1.371 710 I HN 0.319 nan 8.210 nan 0.000 0.468 711 I N 4.248 124.958 120.570 0.234 0.000 3.264 711 I HA 0.687 4.856 4.170 -0.002 0.000 0.315 711 I C -2.848 173.378 176.117 0.181 0.000 1.154 711 I CA -3.059 58.376 61.300 0.225 0.000 0.962 711 I CB 1.854 39.977 38.000 0.204 0.000 1.265 711 I HN 0.132 nan 8.210 nan 0.000 0.463 712 P HA 0.104 nan 4.420 nan 0.000 0.264 712 P C 0.224 177.572 177.300 0.080 0.000 1.193 712 P CA -0.063 63.087 63.100 0.084 0.000 0.763 712 P CB 0.442 32.194 31.700 0.086 0.000 0.810 713 c N 1.390 119.886 118.600 -0.173 0.000 2.466 713 c HA -0.078 4.490 4.570 -0.002 0.000 0.283 713 c C 2.071 176.026 174.090 -0.226 0.000 1.472 713 c CA 1.494 57.597 56.329 -0.377 0.000 1.765 713 c CB -1.873 40.063 42.510 -0.956 0.000 1.724 713 c HN 0.624 nan 8.230 nan 0.000 0.560 714 T N -2.274 112.140 114.554 -0.233 0.000 3.129 714 T HA 0.079 4.428 4.350 -0.002 0.000 0.251 714 T C 0.725 175.053 174.700 -0.620 0.000 1.117 714 T CA 0.087 61.749 62.100 -0.730 0.000 1.034 714 T CB -0.031 68.572 68.868 -0.442 0.000 0.968 714 T HN 0.330 nan 8.240 nan 0.000 0.526 715 R N 1.164 121.672 120.500 0.014 0.000 2.543 715 R HA 0.338 4.677 4.340 -0.002 0.000 0.277 715 R C -0.739 175.767 176.300 0.343 0.000 1.074 715 R CA -0.555 55.671 56.100 0.211 0.000 1.076 715 R CB 0.023 30.443 30.300 0.200 0.000 0.993 715 R HN 0.300 nan 8.270 nan 0.000 0.459 716 F N 2.727 122.922 119.950 0.407 0.000 2.404 716 F HA 0.304 4.830 4.527 -0.002 0.000 0.358 716 F C 0.806 176.862 175.800 0.428 0.000 1.120 716 F CA 0.120 58.430 58.000 0.517 0.000 1.144 716 F CB 0.803 40.082 39.000 0.464 0.000 1.133 716 F HN -0.027 nan 8.300 nan 0.000 0.495 717 K N 2.046 122.673 120.400 0.378 0.000 2.480 717 K HA 0.400 4.718 4.320 -0.002 0.000 0.258 717 K C -0.729 175.757 176.600 -0.191 0.000 0.990 717 K CA -1.130 55.087 56.287 -0.116 0.000 0.857 717 K CB 1.640 33.627 32.500 -0.855 0.000 1.384 717 K HN 0.354 nan 8.250 nan 0.000 0.446 718 N N 0.672 119.039 118.700 -0.554 0.000 2.347 718 N HA 0.493 5.231 4.740 -0.002 0.000 0.253 718 N C -0.202 175.169 175.510 -0.232 0.000 1.274 718 N CA 0.051 52.717 53.050 -0.640 0.000 0.941 718 N CB 0.246 38.229 38.487 -0.840 0.000 1.200 718 N HN 0.423 nan 8.380 nan 0.000 0.514 719 F N -3.122 116.577 119.950 -0.418 0.000 2.745 719 F HA 0.682 5.208 4.527 -0.002 0.000 0.316 719 F C -1.212 174.505 175.800 -0.139 0.000 1.155 719 F CA -1.172 56.731 58.000 -0.162 0.000 0.937 719 F CB 0.681 39.654 39.000 -0.045 0.000 1.361 719 F HN 0.032 nan 8.300 nan 0.000 0.472 720 V N 0.984 121.046 119.914 0.246 0.000 2.588 720 V HA 0.533 4.652 4.120 -0.002 0.000 0.304 720 V C -0.585 175.724 176.094 0.358 0.000 1.042 720 V CA -0.717 61.746 62.300 0.271 0.000 0.877 720 V CB 1.405 33.415 31.823 0.311 0.000 0.996 720 V HN 1.089 nan 8.190 nan 0.000 0.425 721 c N 3.389 122.227 118.600 0.396 0.000 2.358 721 c HA 0.821 5.390 4.570 -0.002 0.000 0.354 721 c C 0.120 174.546 174.090 0.561 0.000 1.183 721 c CA -0.384 56.203 56.329 0.430 0.000 2.150 721 c CB 1.237 44.005 42.510 0.430 0.000 2.361 721 c HN 1.006 nan 8.230 nan 0.000 0.535 722 E N 0.272 120.798 120.200 0.542 0.000 2.412 722 E HA 0.727 5.076 4.350 -0.002 0.000 0.279 722 E C -1.775 175.068 176.600 0.405 0.000 0.984 722 E CA -0.392 56.232 56.400 0.373 0.000 0.788 722 E CB 2.141 31.949 29.700 0.180 0.000 1.277 722 E HN 0.664 nan 8.360 nan 0.000 0.455 723 F N -0.526 119.452 119.950 0.047 0.000 2.770 723 F HA 0.396 4.922 4.527 -0.002 0.000 0.313 723 F C -1.738 173.978 175.800 -0.140 0.000 1.154 723 F CA -0.911 57.076 58.000 -0.021 0.000 0.923 723 F CB 1.080 40.008 39.000 -0.120 0.000 1.301 723 F HN 0.317 nan 8.300 nan 0.000 0.449 724 Q N 1.799 121.578 119.800 -0.034 0.000 2.241 724 Q HA 0.771 5.110 4.340 -0.002 0.000 0.254 724 Q C -0.514 175.432 176.000 -0.091 0.000 0.917 724 Q CA -0.799 54.799 55.803 -0.342 0.000 0.919 724 Q CB 1.982 30.546 28.738 -0.291 0.000 1.237 724 Q HN 0.925 nan 8.270 nan 0.000 0.434 725 A N 0.000 122.689 122.820 -0.218 0.000 2.254 725 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 725 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 725 A CB 0.000 18.950 19.000 -0.084 0.000 0.831 725 A HN 0.000 nan 8.150 nan 0.000 0.486