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 1gcq_1_C DATA FIRST_RESID 591 DATA SEQUENCE GSHMPKMEVF QEYYGIPPPP GAFGPFLRLN PGDIVELTKA EAEHNWWEGR DATA SEQUENCE NTATNEVGWF PCNRVHPYV 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 591 G HA2 0.000 nan 3.960 nan 0.000 0.000 591 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 591 G C 0.000 174.843 174.900 -0.095 0.000 0.000 591 G CA 0.000 45.069 45.100 -0.052 0.000 0.000 592 S N -1.481 114.147 115.700 -0.119 0.000 2.755 592 S HA 0.473 4.943 4.470 -0.000 0.000 0.286 592 S C -1.146 173.330 174.600 -0.206 0.000 1.207 592 S CA -0.862 57.180 58.200 -0.263 0.000 0.892 592 S CB 1.055 64.125 63.200 -0.217 0.000 1.240 592 S HN 0.783 nan 8.310 nan 0.000 0.525 593 H N 1.252 120.318 119.070 -0.007 0.000 2.799 593 H HA 0.508 5.063 4.556 -0.000 0.000 0.225 593 H C -0.421 174.899 175.328 -0.013 0.000 1.904 593 H CA -0.008 56.037 56.048 -0.006 0.000 1.344 593 H CB -0.831 28.927 29.762 -0.007 0.000 1.744 593 H HN 0.289 nan 8.280 nan 0.000 0.542 594 M N 2.083 121.721 119.600 0.063 0.000 2.716 594 M HA 0.352 4.832 4.480 -0.000 0.000 0.307 594 M C -2.141 174.176 176.300 0.029 0.000 1.223 594 M CA -2.159 53.153 55.300 0.020 0.000 0.871 594 M CB 2.155 34.746 32.600 -0.017 0.000 1.739 594 M HN 0.137 nan 8.290 nan 0.000 0.475 595 P HA 0.298 nan 4.420 nan 0.000 0.275 595 P C -1.243 176.095 177.300 0.063 0.000 1.228 595 P CA -0.160 62.958 63.100 0.029 0.000 0.786 595 P CB 0.912 32.606 31.700 -0.010 0.000 0.927 596 K N 2.065 122.537 120.400 0.120 0.000 2.164 596 K HA 0.569 4.889 4.320 -0.000 0.000 0.258 596 K C 0.007 176.733 176.600 0.209 0.000 0.951 596 K CA -0.738 55.642 56.287 0.154 0.000 0.844 596 K CB 1.379 34.007 32.500 0.213 0.000 1.099 596 K HN 0.420 nan 8.250 nan 0.000 0.435 597 M N 1.635 121.343 119.600 0.179 0.000 2.535 597 M HA 0.296 4.776 4.480 -0.000 0.000 0.314 597 M C -0.461 175.941 176.300 0.170 0.000 1.153 597 M CA -0.613 54.826 55.300 0.231 0.000 0.924 597 M CB 1.797 34.555 32.600 0.264 0.000 1.710 597 M HN 0.614 nan 8.290 nan 0.000 0.451 598 E N 1.824 122.197 120.200 0.289 0.000 2.151 598 E HA 0.481 4.831 4.350 -0.000 0.000 0.275 598 E C -1.342 175.383 176.600 0.208 0.000 0.936 598 E CA -0.585 55.959 56.400 0.241 0.000 0.777 598 E CB 1.678 31.599 29.700 0.368 0.000 1.108 598 E HN 0.465 nan 8.360 nan 0.000 0.401 599 V N 6.586 126.508 119.914 0.012 0.000 2.555 599 V HA 0.015 4.135 4.120 -0.000 0.000 0.286 599 V C 0.566 176.602 176.094 -0.098 0.000 1.044 599 V CA 0.335 62.548 62.300 -0.146 0.000 1.026 599 V CB 0.211 31.925 31.823 -0.182 0.000 0.981 599 V HN 0.723 nan 8.190 nan 0.000 0.480 600 F N 1.529 121.360 119.950 -0.199 0.000 2.724 600 F HA 0.473 5.000 4.527 -0.000 0.000 0.306 600 F C 0.572 176.289 175.800 -0.139 0.000 1.100 600 F CA -0.283 57.595 58.000 -0.202 0.000 1.255 600 F CB 0.387 39.152 39.000 -0.392 0.000 1.072 600 F HN 0.439 nan 8.300 nan 0.000 0.589 601 Q N 2.527 122.036 119.800 -0.485 0.000 2.331 601 Q HA 0.212 4.552 4.340 -0.000 0.000 0.272 601 Q C -0.702 175.122 176.000 -0.293 0.000 1.062 601 Q CA -0.923 54.707 55.803 -0.289 0.000 0.806 601 Q CB 2.081 30.626 28.738 -0.320 0.000 1.312 601 Q HN 0.344 nan 8.270 nan 0.000 0.431 602 E N 2.573 122.627 120.200 -0.244 0.000 2.418 602 E HA -0.007 4.343 4.350 -0.000 0.000 0.261 602 E C -1.148 175.201 176.600 -0.418 0.000 1.070 602 E CA 0.018 56.185 56.400 -0.388 0.000 0.931 602 E CB 0.729 30.083 29.700 -0.576 0.000 0.954 602 E HN 0.559 nan 8.360 nan 0.000 0.439 603 Y N 1.045 120.962 120.300 -0.637 0.000 2.330 603 Y HA 0.251 4.801 4.550 -0.000 0.000 0.324 603 Y C -1.586 174.151 175.900 -0.271 0.000 1.093 603 Y CA -1.034 56.822 58.100 -0.406 0.000 1.103 603 Y CB 0.960 39.323 38.460 -0.162 0.000 1.183 603 Y HN 0.527 nan 8.280 nan 0.000 0.433 604 Y N 4.687 124.622 120.300 -0.608 0.000 2.734 604 Y HA 0.411 4.961 4.550 -0.000 0.000 0.278 604 Y C 1.394 176.616 175.900 -1.129 0.000 1.108 604 Y CA -0.333 57.444 58.100 -0.539 0.000 1.211 604 Y CB 1.157 39.475 38.460 -0.237 0.000 1.182 604 Y HN 0.977 nan 8.280 nan 0.000 0.547 605 G N 0.793 108.429 108.800 -1.940 0.000 2.175 605 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 605 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 605 G C -0.367 174.143 174.900 -0.650 0.000 0.982 605 G CA -0.306 43.667 45.100 -1.878 0.000 0.641 605 G HN 0.201 nan 8.290 nan 0.000 0.527 606 I N 2.266 122.626 120.570 -0.350 0.000 2.439 606 I HA 0.354 4.523 4.170 -0.000 0.000 0.285 606 I C -1.808 174.425 176.117 0.195 0.000 1.021 606 I CA -2.673 58.613 61.300 -0.023 0.000 1.091 606 I CB 1.333 39.300 38.000 -0.056 0.000 1.242 606 I HN -0.039 nan 8.210 nan 0.000 0.439 607 P HA 0.315 nan 4.420 nan 0.000 0.272 607 P C -2.760 174.759 177.300 0.365 0.000 1.223 607 P CA -1.080 62.173 63.100 0.255 0.000 0.784 607 P CB 0.171 32.036 31.700 0.275 0.000 0.923 608 P HA 0.310 nan 4.420 nan 0.000 0.276 608 P C -2.646 174.555 177.300 -0.164 0.000 1.252 608 P CA -2.120 61.023 63.100 0.071 0.000 0.802 608 P CB -0.822 30.868 31.700 -0.017 0.000 1.035 609 P HA 0.170 nan 4.420 nan 0.000 0.264 609 P C -2.269 174.656 177.300 -0.624 0.000 1.193 609 P CA -0.703 61.734 63.100 -1.104 0.000 0.763 609 P CB -1.203 29.963 31.700 -0.890 0.000 0.810 610 P HA -0.013 nan 4.420 nan 0.000 0.260 610 P C 0.988 178.252 177.300 -0.059 0.000 1.185 610 P CA 1.403 64.368 63.100 -0.225 0.000 0.763 610 P CB -0.078 31.486 31.700 -0.227 0.000 0.776 611 G N 4.126 112.885 108.800 -0.067 0.000 2.168 611 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.257 611 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.257 611 G C 0.663 175.543 174.900 -0.034 0.000 0.997 611 G CA 0.498 45.578 45.100 -0.034 0.000 0.708 611 G HN 0.947 nan 8.290 nan 0.000 0.520 612 A N -1.592 121.168 122.820 -0.100 0.000 2.704 612 A HA -0.079 4.241 4.320 -0.000 0.000 0.299 612 A C 1.244 178.732 177.584 -0.161 0.000 1.507 612 A CA 1.725 53.672 52.037 -0.149 0.000 0.776 612 A CB -2.226 16.732 19.000 -0.070 0.000 1.027 612 A HN 2.139 nan 8.150 nan 0.000 0.475 613 F N -2.020 117.782 119.950 -0.247 0.000 2.451 613 F HA 0.436 4.963 4.527 -0.000 0.000 0.299 613 F C 0.960 176.605 175.800 -0.257 0.000 1.101 613 F CA 0.494 58.333 58.000 -0.268 0.000 1.436 613 F CB -0.236 38.538 39.000 -0.377 0.000 1.074 613 F HN 0.873 nan 8.300 nan 0.000 0.553 614 G N -0.115 108.178 108.800 -0.846 0.000 2.646 614 G HA2 0.468 4.428 3.960 -0.000 0.000 0.291 614 G HA3 0.468 4.428 3.960 -0.000 0.000 0.291 614 G C -3.305 171.490 174.900 -0.175 0.000 1.445 614 G CA -1.421 43.418 45.100 -0.436 0.000 0.814 614 G HN -0.089 nan 8.290 nan 0.000 0.495 615 P HA 0.345 nan 4.420 nan 0.000 0.275 615 P C -0.363 177.080 177.300 0.238 0.000 1.227 615 P CA -0.348 62.814 63.100 0.104 0.000 0.781 615 P CB 0.814 32.540 31.700 0.042 0.000 0.906 616 F N 2.798 122.860 119.950 0.188 0.000 2.410 616 F HA 0.467 4.994 4.527 -0.000 0.000 0.334 616 F C -0.564 175.426 175.800 0.317 0.000 1.134 616 F CA -1.160 57.052 58.000 0.352 0.000 1.227 616 F CB 0.339 39.560 39.000 0.368 0.000 1.194 616 F HN 0.109 nan 8.300 nan 0.000 0.571 617 L N 5.186 126.755 121.223 0.577 0.000 2.276 617 L HA 0.421 4.761 4.340 -0.000 0.000 0.286 617 L C 0.010 177.168 176.870 0.481 0.000 1.024 617 L CA -0.717 54.318 54.840 0.324 0.000 0.826 617 L CB 0.853 43.120 42.059 0.346 0.000 1.211 617 L HN 0.860 nan 8.230 nan 0.000 0.422 618 R N 5.095 125.754 120.500 0.265 0.000 2.537 618 R HA 0.419 4.759 4.340 -0.000 0.000 0.280 618 R C -1.418 175.014 176.300 0.220 0.000 1.058 618 R CA -0.053 56.264 56.100 0.361 0.000 1.057 618 R CB 0.295 30.768 30.300 0.290 0.000 0.973 618 R HN 0.751 nan 8.270 nan 0.000 0.438 619 L N 4.003 125.344 121.223 0.198 0.000 2.386 619 L HA 0.449 4.789 4.340 -0.000 0.000 0.271 619 L C -0.865 176.020 176.870 0.024 0.000 0.993 619 L CA -1.027 53.836 54.840 0.038 0.000 0.819 619 L CB 2.386 44.410 42.059 -0.060 0.000 1.294 619 L HN 0.746 nan 8.230 nan 0.000 0.414 620 N N 2.150 120.858 118.700 0.013 0.000 2.269 620 N HA 0.481 5.221 4.740 -0.000 0.000 0.304 620 N C -2.804 172.694 175.510 -0.019 0.000 1.072 620 N CA -1.549 51.524 53.050 0.038 0.000 0.802 620 N CB 1.779 40.314 38.487 0.080 0.000 1.348 620 N HN 0.276 nan 8.380 nan 0.000 0.484 621 P HA 0.051 nan 4.420 nan 0.000 0.262 621 P C 0.812 178.121 177.300 0.014 0.000 1.182 621 P CA 1.037 64.132 63.100 -0.009 0.000 0.761 621 P CB 0.507 32.218 31.700 0.019 0.000 0.795 622 G N 2.146 110.960 108.800 0.023 0.000 2.234 622 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.235 622 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.235 622 G C -0.048 174.844 174.900 -0.013 0.000 0.997 622 G CA -0.362 44.755 45.100 0.028 0.000 0.623 622 G HN 0.491 nan 8.290 nan 0.000 0.514 623 D N 1.132 121.510 120.400 -0.037 0.000 2.414 623 D HA 0.427 5.067 4.640 -0.000 0.000 0.242 623 D C 0.728 176.968 176.300 -0.100 0.000 1.129 623 D CA 0.160 54.117 54.000 -0.070 0.000 0.885 623 D CB 0.761 41.515 40.800 -0.077 0.000 1.198 623 D HN 0.138 nan 8.370 nan 0.000 0.437 624 I N 2.479 122.966 120.570 -0.138 0.000 2.321 624 I HA 0.166 4.335 4.170 -0.000 0.000 0.291 624 I C -0.088 175.950 176.117 -0.132 0.000 0.998 624 I CA -0.669 60.521 61.300 -0.183 0.000 1.227 624 I CB 1.081 38.877 38.000 -0.340 0.000 1.368 624 I HN -0.015 nan 8.210 nan 0.000 0.466 625 V N 6.746 126.599 119.914 -0.101 0.000 2.398 625 V HA 0.295 4.415 4.120 -0.000 0.000 0.286 625 V C 0.314 176.406 176.094 -0.003 0.000 1.026 625 V CA -0.823 61.429 62.300 -0.081 0.000 0.868 625 V CB 1.528 33.244 31.823 -0.179 0.000 0.982 625 V HN 0.622 nan 8.190 nan 0.000 0.443 626 E N 4.726 124.926 120.200 -0.001 0.000 2.130 626 E HA 0.399 4.749 4.350 -0.000 0.000 0.284 626 E C -0.683 175.939 176.600 0.035 0.000 1.018 626 E CA -0.343 56.069 56.400 0.020 0.000 0.817 626 E CB 1.174 30.875 29.700 0.001 0.000 1.078 626 E HN 0.542 nan 8.360 nan 0.000 0.396 627 L N 2.665 123.917 121.223 0.048 0.000 2.456 627 L HA 0.041 4.380 4.340 -0.000 0.000 0.272 627 L C 1.523 178.373 176.870 -0.034 0.000 1.189 627 L CA 0.297 55.157 54.840 0.033 0.000 0.846 627 L CB 0.447 42.485 42.059 -0.035 0.000 1.111 627 L HN 0.733 nan 8.230 nan 0.000 0.475 628 T N -1.623 112.892 114.554 -0.066 0.000 2.964 628 T HA 0.195 4.545 4.350 -0.000 0.000 0.249 628 T C 0.499 175.133 174.700 -0.110 0.000 1.000 628 T CA -0.128 61.918 62.100 -0.090 0.000 0.992 628 T CB 0.418 69.226 68.868 -0.100 0.000 1.087 628 T HN 0.449 nan 8.240 nan 0.000 0.489 629 K N 0.919 121.227 120.400 -0.153 0.000 2.581 629 K HA 0.757 5.077 4.320 -0.000 0.000 0.249 629 K C -1.754 174.749 176.600 -0.161 0.000 0.966 629 K CA -0.605 55.612 56.287 -0.115 0.000 0.811 629 K CB 2.478 34.948 32.500 -0.051 0.000 1.223 629 K HN 0.337 nan 8.250 nan 0.000 0.438 630 A N 2.966 125.633 122.820 -0.256 0.000 2.566 630 A HA 0.588 4.907 4.320 -0.000 0.000 0.297 630 A C -1.585 175.781 177.584 -0.364 0.000 1.059 630 A CA -0.729 50.949 52.037 -0.598 0.000 0.691 630 A CB 1.466 19.723 19.000 -1.238 0.000 1.282 630 A HN 0.684 nan 8.150 nan 0.000 0.401 631 E N 0.785 120.894 120.200 -0.151 0.000 2.292 631 E HA 0.517 4.867 4.350 -0.000 0.000 0.272 631 E C 0.750 177.543 176.600 0.323 0.000 0.881 631 E CA -0.271 56.174 56.400 0.076 0.000 0.754 631 E CB 2.136 31.906 29.700 0.118 0.000 1.201 631 E HN 0.856 nan 8.360 nan 0.000 0.425 632 A N 2.951 125.908 122.820 0.230 0.000 1.948 632 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 632 A C 1.714 179.476 177.584 0.298 0.000 1.177 632 A CA 1.744 53.956 52.037 0.290 0.000 0.636 632 A CB -0.355 18.747 19.000 0.169 0.000 0.815 632 A HN 0.688 nan 8.150 nan 0.000 0.449 633 E N 0.286 120.645 120.200 0.266 0.000 2.358 633 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 633 E C -0.288 176.331 176.600 0.032 0.000 1.010 633 E CA 0.398 56.876 56.400 0.130 0.000 0.856 633 E CB -0.590 29.149 29.700 0.065 0.000 0.795 633 E HN 0.743 nan 8.360 nan 0.000 0.504 634 H N 0.736 119.938 119.070 0.221 0.000 2.467 634 H HA 0.282 4.838 4.556 -0.000 0.000 0.331 634 H C 0.664 176.060 175.328 0.113 0.000 1.120 634 H CA -0.528 55.646 56.048 0.210 0.000 1.270 634 H CB 1.068 30.995 29.762 0.274 0.000 1.466 634 H HN -0.103 nan 8.280 nan 0.000 0.504 635 N N 1.439 120.183 118.700 0.073 0.000 2.416 635 N HA -0.051 4.689 4.740 -0.000 0.000 0.177 635 N C -0.618 174.536 175.510 -0.593 0.000 1.036 635 N CA 0.413 53.307 53.050 -0.260 0.000 0.901 635 N CB 0.273 38.654 38.487 -0.177 0.000 0.976 635 N HN 0.547 nan 8.380 nan 0.000 0.444 636 W N 0.295 121.568 121.300 -0.044 0.000 2.417 636 W HA 0.370 5.031 4.660 0.000 0.000 0.315 636 W C -0.504 176.223 176.519 0.346 0.000 1.045 636 W CA -0.765 56.617 57.345 0.063 0.000 1.221 636 W CB 0.689 30.332 29.460 0.304 0.000 1.309 636 W HN -0.147 nan 8.180 nan 0.000 0.453 637 W N 1.937 123.186 121.300 -0.086 0.000 2.719 637 W HA 0.461 5.120 4.660 -0.001 0.000 0.352 637 W C -0.208 175.997 176.519 -0.525 0.000 1.085 637 W CA -1.858 55.348 57.345 -0.231 0.000 1.187 637 W CB 1.140 30.328 29.460 -0.454 0.000 1.417 637 W HN 0.203 nan 8.180 nan 0.000 0.557 638 E N 0.415 120.348 120.200 -0.445 0.000 2.207 638 E HA 0.681 5.031 4.350 -0.000 0.000 0.270 638 E C -0.269 176.231 176.600 -0.166 0.000 0.927 638 E CA -0.376 55.537 56.400 -0.811 0.000 0.799 638 E CB 1.985 30.738 29.700 -1.578 0.000 1.172 638 E HN 0.605 nan 8.360 nan 0.000 0.404 639 G N 2.196 111.014 108.800 0.030 0.000 2.559 639 G HA2 0.299 4.259 3.960 -0.000 0.000 0.291 639 G HA3 0.299 4.259 3.960 -0.000 0.000 0.291 639 G C -1.653 173.271 174.900 0.040 0.000 1.424 639 G CA -0.928 44.238 45.100 0.111 0.000 0.786 639 G HN 0.474 nan 8.290 nan 0.000 0.485 640 R N 0.674 121.179 120.500 0.008 0.000 2.310 640 R HA 0.335 4.675 4.340 -0.000 0.000 0.324 640 R C -0.700 175.579 176.300 -0.035 0.000 0.955 640 R CA -0.756 55.332 56.100 -0.019 0.000 0.830 640 R CB 0.757 31.041 30.300 -0.027 0.000 1.154 640 R HN 0.425 nan 8.270 nan 0.000 0.458 641 N N 2.899 121.570 118.700 -0.048 0.000 2.402 641 N HA -0.050 4.690 4.740 -0.000 0.000 0.259 641 N C 0.659 176.134 175.510 -0.058 0.000 1.167 641 N CA 0.236 53.242 53.050 -0.073 0.000 0.949 641 N CB 1.402 39.847 38.487 -0.070 0.000 1.212 641 N HN 0.727 nan 8.380 nan 0.000 0.493 642 T N 0.459 114.974 114.554 -0.065 0.000 3.098 642 T HA -0.000 4.350 4.350 -0.000 0.000 0.266 642 T C 1.483 176.150 174.700 -0.055 0.000 1.145 642 T CA 0.775 62.841 62.100 -0.057 0.000 1.092 642 T CB -0.015 68.815 68.868 -0.063 0.000 0.908 642 T HN 0.371 nan 8.240 nan 0.000 0.526 643 A N 1.673 124.458 122.820 -0.058 0.000 2.072 643 A HA 0.178 4.498 4.320 -0.000 0.000 0.216 643 A C 2.421 179.986 177.584 -0.032 0.000 1.156 643 A CA 1.294 53.304 52.037 -0.045 0.000 0.701 643 A CB -0.464 18.509 19.000 -0.045 0.000 0.816 643 A HN 0.701 nan 8.150 nan 0.000 0.458 644 T N -5.715 108.819 114.554 -0.032 0.000 3.016 644 T HA 0.155 4.505 4.350 -0.000 0.000 0.271 644 T C 0.481 175.163 174.700 -0.028 0.000 0.968 644 T CA 0.572 62.657 62.100 -0.026 0.000 0.891 644 T CB -0.495 68.360 68.868 -0.020 0.000 1.149 644 T HN 0.490 nan 8.240 nan 0.000 0.524 645 N N 1.252 119.933 118.700 -0.032 0.000 2.747 645 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 645 N C -1.056 174.435 175.510 -0.032 0.000 1.107 645 N CA 0.563 53.595 53.050 -0.030 0.000 0.707 645 N CB -0.321 38.150 38.487 -0.026 0.000 1.054 645 N HN 0.577 nan 8.380 nan 0.000 0.555 646 E N 0.055 120.234 120.200 -0.034 0.000 2.222 646 E HA 0.553 4.902 4.350 -0.000 0.000 0.267 646 E C -0.108 176.473 176.600 -0.032 0.000 0.963 646 E CA -0.654 55.722 56.400 -0.039 0.000 0.837 646 E CB 2.394 32.065 29.700 -0.049 0.000 1.183 646 E HN 0.084 nan 8.360 nan 0.000 0.403 647 V N 0.068 119.962 119.914 -0.034 0.000 2.735 647 V HA 0.864 4.984 4.120 -0.000 0.000 0.310 647 V C 0.336 176.417 176.094 -0.022 0.000 1.061 647 V CA -0.207 62.075 62.300 -0.030 0.000 0.913 647 V CB 1.863 33.662 31.823 -0.040 0.000 1.005 647 V HN 0.881 nan 8.190 nan 0.000 0.428 648 G N 2.083 110.868 108.800 -0.025 0.000 2.323 648 G HA2 0.355 4.314 3.960 -0.000 0.000 0.291 648 G HA3 0.355 4.314 3.960 -0.000 0.000 0.291 648 G C -2.502 172.392 174.900 -0.010 0.000 1.278 648 G CA -0.761 44.349 45.100 0.016 0.000 0.860 648 G HN 0.512 nan 8.290 nan 0.000 0.504 649 W N 0.157 121.637 121.300 0.301 0.000 2.570 649 W HA 0.781 5.441 4.660 0.000 0.000 0.337 649 W C -0.114 176.756 176.519 0.585 0.000 1.067 649 W CA -0.492 57.067 57.345 0.357 0.000 1.229 649 W CB 1.638 31.211 29.460 0.189 0.000 1.355 649 W HN 0.614 nan 8.180 nan 0.000 0.555 650 F N -0.222 120.029 119.950 0.502 0.000 2.686 650 F HA 0.742 5.269 4.527 -0.000 0.000 0.311 650 F C -3.091 172.268 175.800 -0.735 0.000 1.128 650 F CA -3.621 54.300 58.000 -0.132 0.000 0.946 650 F CB 0.672 39.597 39.000 -0.126 0.000 1.336 650 F HN -0.032 nan 8.300 nan 0.000 0.457 651 P HA 0.169 nan 4.420 nan 0.000 0.276 651 P C 0.686 177.512 177.300 -0.790 0.000 1.235 651 P CA -0.467 61.822 63.100 -1.353 0.000 0.772 651 P CB 0.835 31.866 31.700 -1.115 0.000 0.871 652 C N 1.626 120.313 119.300 -1.021 0.000 2.422 652 C HA -0.083 4.377 4.460 -0.000 0.000 0.286 652 C C 1.802 176.439 174.990 -0.588 0.000 1.412 652 C CA 0.606 58.977 59.018 -1.079 0.000 1.786 652 C CB -1.998 24.394 27.740 -2.247 0.000 1.835 652 C HN 0.550 nan 8.230 nan 0.000 0.533 653 N N 0.977 119.386 118.700 -0.485 0.000 2.571 653 N HA -0.087 4.653 4.740 -0.000 0.000 0.189 653 N C 1.418 176.736 175.510 -0.320 0.000 1.154 653 N CA 0.742 53.630 53.050 -0.271 0.000 0.907 653 N CB -0.682 37.674 38.487 -0.217 0.000 0.977 653 N HN 0.507 nan 8.380 nan 0.000 0.449 654 R N 0.282 120.496 120.500 -0.477 0.000 2.312 654 R HA 0.224 4.564 4.340 -0.000 0.000 0.205 654 R C 0.534 176.187 176.300 -1.080 0.000 0.904 654 R CA 0.107 55.746 56.100 -0.767 0.000 1.052 654 R CB -0.162 29.848 30.300 -0.483 0.000 1.014 654 R HN 0.368 nan 8.270 nan 0.000 0.503 655 V N -1.725 117.857 119.914 -0.554 0.000 3.141 655 V HA 0.632 4.752 4.120 -0.000 0.000 0.312 655 V C -0.721 175.559 176.094 0.310 0.000 1.157 655 V CA -1.098 61.093 62.300 -0.181 0.000 1.041 655 V CB 2.557 34.401 31.823 0.035 0.000 1.071 655 V HN 0.448 nan 8.190 nan 0.000 0.441 656 H N -0.640 118.645 119.070 0.359 0.000 3.008 656 H HA 0.718 5.274 4.556 0.000 0.000 0.354 656 H C -3.199 172.285 175.328 0.261 0.000 1.252 656 H CA -2.578 53.669 56.048 0.332 0.000 1.117 656 H CB 1.682 31.626 29.762 0.302 0.000 1.857 656 H HN 0.438 nan 8.280 nan 0.000 0.547 657 P HA -0.147 nan 4.420 nan 0.000 0.264 657 P C -1.001 176.364 177.300 0.108 0.000 1.183 657 P CA 0.260 63.457 63.100 0.162 0.000 0.763 657 P CB 0.041 31.787 31.700 0.077 0.000 0.807 658 Y N 5.528 125.851 120.300 0.038 0.000 2.531 658 Y HA 0.318 4.868 4.550 -0.000 0.000 0.347 658 Y C -0.118 175.770 175.900 -0.020 0.000 1.024 658 Y CA -0.796 57.312 58.100 0.014 0.000 1.306 658 Y CB -0.406 38.077 38.460 0.039 0.000 1.149 658 Y HN 0.154 nan 8.280 nan 0.000 0.527 659 V N 0.000 119.754 119.914 -0.267 0.000 2.409 659 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 659 V CA 0.000 62.097 62.300 -0.338 0.000 1.235 659 V CB 0.000 31.712 31.823 -0.184 0.000 1.184 659 V HN 0.000 nan 8.190 nan 0.000 0.556