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 1gcp_1_D DATA FIRST_RESID 596 DATA SEQUENCE KMEVFQEYYG IPPPPGAFGP FLRLNPGDIV ELTKAEAEHN WWEGRNTATN DATA SEQUENCE EVGWFPCNRV HPYVH 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 596 K HA 0.000 nan 4.320 nan 0.000 0.191 596 K C 0.000 176.633 176.600 0.055 0.000 0.988 596 K CA 0.000 56.305 56.287 0.030 0.000 0.838 596 K CB 0.000 32.536 32.500 0.060 0.000 1.064 597 M N 1.649 121.270 119.600 0.035 0.000 2.578 597 M HA 0.402 4.883 4.480 0.001 0.000 0.321 597 M C -0.358 175.926 176.300 -0.027 0.000 1.182 597 M CA -0.534 54.795 55.300 0.049 0.000 0.965 597 M CB 1.603 34.283 32.600 0.134 0.000 1.694 597 M HN 0.632 nan 8.290 nan 0.000 0.461 598 E N 1.102 121.287 120.200 -0.024 0.000 2.183 598 E HA 0.527 4.878 4.350 0.001 0.000 0.271 598 E C -1.448 175.213 176.600 0.103 0.000 0.919 598 E CA -0.673 55.711 56.400 -0.028 0.000 0.781 598 E CB 2.025 31.741 29.700 0.026 0.000 1.140 598 E HN 0.445 nan 8.360 nan 0.000 0.402 599 V N 6.064 125.982 119.914 0.007 0.000 2.530 599 V HA 0.065 4.185 4.120 0.001 0.000 0.282 599 V C 0.503 176.648 176.094 0.085 0.000 1.048 599 V CA 0.189 62.464 62.300 -0.042 0.000 0.997 599 V CB 0.400 32.125 31.823 -0.164 0.000 0.987 599 V HN 0.725 nan 8.190 nan 0.000 0.477 600 F N 1.725 121.686 119.950 0.018 0.000 2.727 600 F HA 0.449 4.977 4.527 0.001 0.000 0.302 600 F C 0.632 176.393 175.800 -0.065 0.000 1.107 600 F CA -0.223 57.759 58.000 -0.029 0.000 1.277 600 F CB 0.393 39.304 39.000 -0.148 0.000 1.079 600 F HN 0.439 nan 8.300 nan 0.000 0.594 601 Q N 2.764 122.188 119.800 -0.626 0.000 2.304 601 Q HA 0.215 4.556 4.340 0.001 0.000 0.270 601 Q C -0.721 175.073 176.000 -0.344 0.000 1.035 601 Q CA -0.811 54.720 55.803 -0.453 0.000 0.781 601 Q CB 1.904 30.259 28.738 -0.638 0.000 1.261 601 Q HN 0.529 nan 8.270 nan 0.000 0.444 602 E N 2.717 122.761 120.200 -0.260 0.000 2.459 602 E HA -0.052 4.299 4.350 0.001 0.000 0.264 602 E C -1.310 175.064 176.600 -0.378 0.000 1.055 602 E CA 0.009 56.189 56.400 -0.367 0.000 0.957 602 E CB 0.525 29.974 29.700 -0.419 0.000 0.952 602 E HN 0.527 nan 8.360 nan 0.000 0.448 603 Y N 2.983 122.886 120.300 -0.661 0.000 2.330 603 Y HA 0.250 4.801 4.550 0.000 0.000 0.324 603 Y C -1.784 173.881 175.900 -0.392 0.000 1.093 603 Y CA -1.200 56.638 58.100 -0.438 0.000 1.103 603 Y CB 1.108 39.440 38.460 -0.213 0.000 1.183 603 Y HN 0.548 nan 8.280 nan 0.000 0.433 604 Y N 4.125 123.997 120.300 -0.714 0.000 2.713 604 Y HA 0.456 5.006 4.550 0.000 0.000 0.269 604 Y C 1.257 176.378 175.900 -1.297 0.000 1.106 604 Y CA -0.829 56.910 58.100 -0.602 0.000 1.174 604 Y CB 1.128 39.429 38.460 -0.264 0.000 1.186 604 Y HN 0.892 nan 8.280 nan 0.000 0.555 605 G N 0.274 107.862 108.800 -2.020 0.000 2.175 605 G HA2 -0.211 3.750 3.960 0.001 0.000 0.244 605 G HA3 -0.211 3.750 3.960 0.001 0.000 0.244 605 G C -0.295 174.235 174.900 -0.616 0.000 0.982 605 G CA -0.210 43.831 45.100 -1.766 0.000 0.641 605 G HN 0.117 nan 8.290 nan 0.000 0.527 606 I N 2.533 122.862 120.570 -0.401 0.000 2.382 606 I HA 0.363 4.533 4.170 0.001 0.000 0.285 606 I C -1.728 174.485 176.117 0.161 0.000 1.007 606 I CA -2.705 58.557 61.300 -0.063 0.000 1.142 606 I CB 1.104 39.060 38.000 -0.072 0.000 1.289 606 I HN -0.015 nan 8.210 nan 0.000 0.453 607 P HA 0.396 nan 4.420 nan 0.000 0.276 607 P C -2.787 174.704 177.300 0.319 0.000 1.244 607 P CA -1.394 61.842 63.100 0.226 0.000 0.801 607 P CB 0.390 32.232 31.700 0.237 0.000 1.006 608 P HA 0.267 nan 4.420 nan 0.000 0.274 608 P C -2.564 174.674 177.300 -0.104 0.000 1.237 608 P CA -1.740 61.421 63.100 0.101 0.000 0.793 608 P CB -0.972 30.746 31.700 0.030 0.000 0.977 609 P HA 0.120 nan 4.420 nan 0.000 0.266 609 P C -1.952 175.007 177.300 -0.569 0.000 1.195 609 P CA -0.472 62.127 63.100 -0.836 0.000 0.768 609 P CB -0.827 30.751 31.700 -0.203 0.000 0.838 610 P HA 0.148 nan 4.420 nan 0.000 0.282 610 P C 0.668 177.816 177.300 -0.254 0.000 1.287 610 P CA -0.003 62.896 63.100 -0.335 0.000 0.792 610 P CB 0.456 31.971 31.700 -0.308 0.000 1.163 611 G N 0.801 109.446 108.800 -0.259 0.000 2.698 611 G HA2 -0.334 3.626 3.960 0.001 0.000 0.337 611 G HA3 -0.334 3.626 3.960 0.001 0.000 0.337 611 G C 0.929 175.609 174.900 -0.367 0.000 1.286 611 G CA 1.067 45.969 45.100 -0.330 0.000 1.000 611 G HN 0.783 nan 8.290 nan 0.000 0.547 612 A N -0.457 122.035 122.820 -0.548 0.000 2.379 612 A HA 0.671 4.992 4.320 0.001 0.000 0.236 612 A C 0.583 177.833 177.584 -0.557 0.000 1.272 612 A CA -0.188 51.573 52.037 -0.460 0.000 0.886 612 A CB -0.156 18.607 19.000 -0.395 0.000 0.962 612 A HN 0.451 nan 8.150 nan 0.000 0.504 613 F N 0.450 120.067 119.950 -0.555 0.000 2.529 613 F HA 0.352 4.880 4.527 0.001 0.000 0.365 613 F C 1.755 177.231 175.800 -0.541 0.000 1.102 613 F CA 0.259 57.713 58.000 -0.910 0.000 1.271 613 F CB 0.627 38.965 39.000 -1.104 0.000 1.120 613 F HN 0.290 nan 8.300 nan 0.000 0.579 614 G N 3.082 111.736 108.800 -0.244 0.000 2.413 614 G HA2 0.143 4.103 3.960 0.001 0.000 0.300 614 G HA3 0.143 4.103 3.960 0.001 0.000 0.300 614 G C -2.542 172.562 174.900 0.339 0.000 1.370 614 G CA -0.886 44.352 45.100 0.230 0.000 1.110 614 G HN 0.392 nan 8.290 nan 0.000 0.596 615 P HA 0.249 nan 4.420 nan 0.000 0.272 615 P C -0.236 177.299 177.300 0.392 0.000 1.223 615 P CA -0.356 62.903 63.100 0.265 0.000 0.784 615 P CB 0.415 32.185 31.700 0.117 0.000 0.923 616 F N 1.639 121.792 119.950 0.337 0.000 2.410 616 F HA 0.495 5.022 4.527 0.001 0.000 0.334 616 F C -0.530 175.506 175.800 0.394 0.000 1.134 616 F CA -1.076 57.207 58.000 0.472 0.000 1.227 616 F CB 0.189 39.478 39.000 0.481 0.000 1.194 616 F HN 0.088 nan 8.300 nan 0.000 0.571 617 L N 4.786 126.354 121.223 0.576 0.000 2.282 617 L HA 0.425 4.765 4.340 0.001 0.000 0.288 617 L C -0.092 177.082 176.870 0.508 0.000 1.033 617 L CA -0.707 54.319 54.840 0.311 0.000 0.807 617 L CB 1.035 43.284 42.059 0.317 0.000 1.209 617 L HN 0.857 nan 8.230 nan 0.000 0.423 618 R N 5.698 126.362 120.500 0.273 0.000 2.347 618 R HA 0.484 4.825 4.340 0.001 0.000 0.304 618 R C -1.645 174.795 176.300 0.232 0.000 1.072 618 R CA -0.228 56.121 56.100 0.415 0.000 0.980 618 R CB 0.237 30.747 30.300 0.349 0.000 0.986 618 R HN 0.768 nan 8.270 nan 0.000 0.448 619 L N 4.354 125.674 121.223 0.160 0.000 2.410 619 L HA 0.427 4.768 4.340 0.001 0.000 0.270 619 L C -0.435 176.383 176.870 -0.086 0.000 0.983 619 L CA -0.708 54.129 54.840 -0.005 0.000 0.822 619 L CB 2.303 44.299 42.059 -0.104 0.000 1.285 619 L HN 0.697 nan 8.230 nan 0.000 0.409 620 N N 2.909 121.592 118.700 -0.028 0.000 2.405 620 N HA 0.439 5.179 4.740 0.001 0.000 0.299 620 N C -2.624 172.853 175.510 -0.055 0.000 1.075 620 N CA -1.665 51.377 53.050 -0.015 0.000 0.884 620 N CB 1.947 40.468 38.487 0.057 0.000 1.194 620 N HN 0.254 nan 8.380 nan 0.000 0.491 621 P HA 0.015 nan 4.420 nan 0.000 0.265 621 P C 0.698 177.998 177.300 -0.000 0.000 1.193 621 P CA 0.853 63.939 63.100 -0.024 0.000 0.765 621 P CB 0.532 32.235 31.700 0.004 0.000 0.823 622 G N 1.900 110.706 108.800 0.009 0.000 2.234 622 G HA2 -0.184 3.777 3.960 0.001 0.000 0.235 622 G HA3 -0.184 3.777 3.960 0.001 0.000 0.235 622 G C -0.019 174.833 174.900 -0.081 0.000 0.997 622 G CA -0.346 44.750 45.100 -0.007 0.000 0.623 622 G HN 0.496 nan 8.290 nan 0.000 0.514 623 D N 1.222 121.569 120.400 -0.089 0.000 2.414 623 D HA 0.430 5.071 4.640 0.001 0.000 0.242 623 D C 0.817 177.001 176.300 -0.192 0.000 1.129 623 D CA 0.130 54.054 54.000 -0.127 0.000 0.885 623 D CB 0.752 41.487 40.800 -0.108 0.000 1.198 623 D HN 0.163 nan 8.370 nan 0.000 0.437 624 I N 2.286 122.711 120.570 -0.240 0.000 2.336 624 I HA 0.194 4.364 4.170 0.001 0.000 0.292 624 I C 0.091 176.088 176.117 -0.199 0.000 0.991 624 I CA -0.671 60.446 61.300 -0.306 0.000 1.227 624 I CB 1.079 38.817 38.000 -0.436 0.000 1.366 624 I HN -0.031 nan 8.210 nan 0.000 0.466 625 V N 5.581 125.393 119.914 -0.170 0.000 2.435 625 V HA 0.337 4.457 4.120 0.001 0.000 0.290 625 V C 0.042 176.100 176.094 -0.061 0.000 1.030 625 V CA -0.756 61.466 62.300 -0.130 0.000 0.881 625 V CB 2.051 33.754 31.823 -0.200 0.000 0.983 625 V HN 0.686 nan 8.190 nan 0.000 0.445 626 E N 4.015 124.190 120.200 -0.041 0.000 2.081 626 E HA 0.474 4.824 4.350 0.001 0.000 0.276 626 E C -0.827 175.772 176.600 -0.003 0.000 0.950 626 E CA -0.315 56.071 56.400 -0.024 0.000 0.776 626 E CB 0.861 30.543 29.700 -0.030 0.000 1.094 626 E HN 0.591 nan 8.360 nan 0.000 0.402 627 L N 3.889 125.111 121.223 -0.001 0.000 2.416 627 L HA 0.206 4.546 4.340 0.001 0.000 0.272 627 L C 1.330 178.160 176.870 -0.067 0.000 1.161 627 L CA 0.291 55.121 54.840 -0.016 0.000 0.845 627 L CB 0.814 42.818 42.059 -0.092 0.000 1.119 627 L HN 0.793 nan 8.230 nan 0.000 0.464 628 T N -1.627 112.871 114.554 -0.093 0.000 2.978 628 T HA 0.202 4.553 4.350 0.001 0.000 0.248 628 T C 0.498 175.127 174.700 -0.118 0.000 1.018 628 T CA -0.119 61.923 62.100 -0.097 0.000 1.026 628 T CB 0.395 69.209 68.868 -0.088 0.000 1.032 628 T HN 0.452 nan 8.240 nan 0.000 0.485 629 K N 0.989 121.276 120.400 -0.189 0.000 2.581 629 K HA 0.714 5.034 4.320 0.001 0.000 0.249 629 K C -1.852 174.614 176.600 -0.223 0.000 0.966 629 K CA -0.688 55.514 56.287 -0.142 0.000 0.811 629 K CB 2.494 34.956 32.500 -0.063 0.000 1.223 629 K HN 0.216 nan 8.250 nan 0.000 0.438 630 A N 3.200 125.865 122.820 -0.258 0.000 2.684 630 A HA 0.300 4.621 4.320 0.001 0.000 0.289 630 A C -1.047 176.392 177.584 -0.242 0.000 1.139 630 A CA -0.789 50.894 52.037 -0.591 0.000 0.793 630 A CB 0.697 18.966 19.000 -1.219 0.000 1.334 630 A HN 0.521 nan 8.150 nan 0.000 0.408 631 E N 1.339 121.585 120.200 0.076 0.000 2.191 631 E HA 0.512 4.862 4.350 0.001 0.000 0.278 631 E C 1.057 177.784 176.600 0.212 0.000 0.972 631 E CA -0.048 56.442 56.400 0.150 0.000 0.804 631 E CB 1.981 31.833 29.700 0.254 0.000 1.110 631 E HN 0.630 nan 8.360 nan 0.000 0.394 632 A N 2.833 125.729 122.820 0.127 0.000 2.070 632 A HA -0.189 4.132 4.320 0.001 0.000 0.220 632 A C 1.439 179.095 177.584 0.118 0.000 1.159 632 A CA 1.331 53.454 52.037 0.143 0.000 0.656 632 A CB -0.243 18.808 19.000 0.084 0.000 0.800 632 A HN 0.483 nan 8.150 nan 0.000 0.453 633 E N -0.530 119.692 120.200 0.037 0.000 2.427 633 E HA 0.044 4.395 4.350 0.001 0.000 0.196 633 E C 0.063 176.625 176.600 -0.063 0.000 1.028 633 E CA 0.532 56.891 56.400 -0.068 0.000 0.864 633 E CB -0.161 29.408 29.700 -0.219 0.000 0.813 633 E HN 0.833 nan 8.360 nan 0.000 0.514 634 H N -0.845 118.364 119.070 0.232 0.000 2.524 634 H HA 0.306 4.863 4.556 0.001 0.000 0.353 634 H C 0.232 175.695 175.328 0.224 0.000 1.136 634 H CA -0.822 55.391 56.048 0.275 0.000 1.193 634 H CB 1.379 31.369 29.762 0.380 0.000 1.558 634 H HN -0.154 nan 8.280 nan 0.000 0.515 635 N N 1.399 120.289 118.700 0.317 0.000 2.463 635 N HA -0.016 4.725 4.740 0.001 0.000 0.181 635 N C -1.004 174.286 175.510 -0.368 0.000 1.078 635 N CA 0.346 53.403 53.050 0.012 0.000 0.902 635 N CB 0.402 38.966 38.487 0.128 0.000 0.970 635 N HN 0.448 nan 8.380 nan 0.000 0.451 636 W N -0.289 120.833 121.300 -0.298 0.000 2.587 636 W HA 0.438 5.099 4.660 0.002 0.000 0.324 636 W C -0.598 175.850 176.519 -0.119 0.000 1.040 636 W CA -0.764 56.301 57.345 -0.466 0.000 1.222 636 W CB 0.600 29.576 29.460 -0.807 0.000 1.381 636 W HN -0.163 nan 8.180 nan 0.000 0.483 637 W N 1.387 122.381 121.300 -0.509 0.000 2.762 637 W HA 0.536 5.196 4.660 0.001 0.000 0.355 637 W C -0.339 175.435 176.519 -1.242 0.000 1.124 637 W CA -1.722 55.208 57.345 -0.691 0.000 1.141 637 W CB 1.067 30.090 29.460 -0.728 0.000 1.432 637 W HN 0.205 nan 8.180 nan 0.000 0.586 638 E N 0.230 119.866 120.200 -0.940 0.000 2.238 638 E HA 0.667 5.018 4.350 0.001 0.000 0.267 638 E C -0.351 176.080 176.600 -0.282 0.000 0.887 638 E CA -0.414 55.360 56.400 -1.043 0.000 0.769 638 E CB 2.262 31.014 29.700 -1.579 0.000 1.187 638 E HN 0.593 nan 8.360 nan 0.000 0.416 639 G N 2.287 111.086 108.800 -0.002 0.000 2.488 639 G HA2 0.294 4.254 3.960 0.001 0.000 0.301 639 G HA3 0.294 4.254 3.960 0.001 0.000 0.301 639 G C -1.676 173.251 174.900 0.045 0.000 1.339 639 G CA -0.897 44.254 45.100 0.086 0.000 0.803 639 G HN 0.456 nan 8.290 nan 0.000 0.482 640 R N 0.523 121.027 120.500 0.008 0.000 2.437 640 R HA 0.357 4.698 4.340 0.001 0.000 0.310 640 R C -0.882 175.392 176.300 -0.043 0.000 0.955 640 R CA -0.783 55.307 56.100 -0.016 0.000 0.851 640 R CB 1.115 31.402 30.300 -0.023 0.000 1.161 640 R HN 0.462 nan 8.270 nan 0.000 0.446 641 N N 2.808 121.478 118.700 -0.050 0.000 2.402 641 N HA -0.048 4.692 4.740 0.001 0.000 0.259 641 N C 0.728 176.200 175.510 -0.062 0.000 1.167 641 N CA 0.275 53.279 53.050 -0.076 0.000 0.949 641 N CB 1.399 39.850 38.487 -0.059 0.000 1.212 641 N HN 0.738 nan 8.380 nan 0.000 0.493 642 T N 0.702 115.211 114.554 -0.076 0.000 3.025 642 T HA -0.095 4.255 4.350 0.001 0.000 0.270 642 T C 1.530 176.196 174.700 -0.058 0.000 1.126 642 T CA 1.024 63.086 62.100 -0.065 0.000 1.105 642 T CB -0.055 68.766 68.868 -0.077 0.000 0.884 642 T HN 0.398 nan 8.240 nan 0.000 0.522 643 A N 1.573 124.357 122.820 -0.061 0.000 2.072 643 A HA 0.168 4.488 4.320 0.001 0.000 0.216 643 A C 2.465 180.031 177.584 -0.029 0.000 1.156 643 A CA 1.374 53.383 52.037 -0.046 0.000 0.701 643 A CB -0.462 18.510 19.000 -0.047 0.000 0.816 643 A HN 0.719 nan 8.150 nan 0.000 0.458 644 T N -6.514 108.024 114.554 -0.027 0.000 2.986 644 T HA 0.156 4.507 4.350 0.001 0.000 0.264 644 T C 0.585 175.273 174.700 -0.020 0.000 0.964 644 T CA 0.530 62.619 62.100 -0.019 0.000 0.895 644 T CB 0.053 68.914 68.868 -0.012 0.000 1.163 644 T HN 0.270 nan 8.240 nan 0.000 0.517 645 N N 1.326 120.012 118.700 -0.024 0.000 2.909 645 N HA -0.128 4.612 4.740 0.001 0.000 0.242 645 N C -0.563 174.936 175.510 -0.019 0.000 0.975 645 N CA 1.051 54.089 53.050 -0.021 0.000 0.921 645 N CB -1.173 37.304 38.487 -0.016 0.000 1.112 645 N HN 0.743 nan 8.380 nan 0.000 0.581 646 E N 0.177 120.365 120.200 -0.020 0.000 2.349 646 E HA 0.466 4.816 4.350 0.001 0.000 0.265 646 E C -0.015 176.577 176.600 -0.014 0.000 1.064 646 E CA -0.363 56.025 56.400 -0.021 0.000 0.886 646 E CB 1.521 31.203 29.700 -0.030 0.000 1.036 646 E HN -0.063 nan 8.360 nan 0.000 0.413 647 V N 0.885 120.793 119.914 -0.009 0.000 2.735 647 V HA 0.810 4.931 4.120 0.001 0.000 0.310 647 V C 0.348 176.452 176.094 0.017 0.000 1.061 647 V CA -0.363 61.937 62.300 -0.001 0.000 0.913 647 V CB 1.734 33.553 31.823 -0.007 0.000 1.005 647 V HN 0.919 nan 8.190 nan 0.000 0.428 648 G N 1.878 110.689 108.800 0.018 0.000 2.321 648 G HA2 0.383 4.343 3.960 0.001 0.000 0.296 648 G HA3 0.383 4.343 3.960 0.001 0.000 0.296 648 G C -2.477 172.423 174.900 -0.001 0.000 1.287 648 G CA -0.792 44.352 45.100 0.073 0.000 0.846 648 G HN 0.500 nan 8.290 nan 0.000 0.508 649 W N 0.185 121.671 121.300 0.310 0.000 2.449 649 W HA 0.759 5.419 4.660 0.001 0.000 0.331 649 W C -0.090 176.691 176.519 0.436 0.000 1.119 649 W CA -0.296 57.200 57.345 0.253 0.000 1.240 649 W CB 1.474 31.050 29.460 0.195 0.000 1.251 649 W HN 0.573 nan 8.180 nan 0.000 0.576 650 F N 0.303 120.418 119.950 0.276 0.000 2.678 650 F HA 0.666 5.194 4.527 0.001 0.000 0.308 650 F C -2.941 172.285 175.800 -0.957 0.000 1.118 650 F CA -3.504 54.265 58.000 -0.386 0.000 0.959 650 F CB 0.772 39.571 39.000 -0.334 0.000 1.305 650 F HN -0.029 nan 8.300 nan 0.000 0.443 651 P HA 0.098 nan 4.420 nan 0.000 0.276 651 P C 0.840 177.568 177.300 -0.954 0.000 1.230 651 P CA -0.254 61.811 63.100 -1.725 0.000 0.776 651 P CB 1.295 32.038 31.700 -1.595 0.000 0.888 652 C N 1.900 120.525 119.300 -1.125 0.000 2.419 652 C HA -0.104 4.357 4.460 0.001 0.000 0.283 652 C C 1.832 176.407 174.990 -0.692 0.000 1.373 652 C CA 0.733 58.993 59.018 -1.264 0.000 1.781 652 C CB -2.243 24.176 27.740 -2.203 0.000 1.886 652 C HN 0.577 nan 8.230 nan 0.000 0.520 653 N N 0.953 119.332 118.700 -0.534 0.000 2.575 653 N HA -0.058 4.682 4.740 0.001 0.000 0.192 653 N C 1.333 176.656 175.510 -0.312 0.000 1.200 653 N CA 0.478 53.358 53.050 -0.283 0.000 0.897 653 N CB -0.853 37.497 38.487 -0.228 0.000 0.990 653 N HN 0.652 nan 8.380 nan 0.000 0.449 654 R N -0.040 120.192 120.500 -0.447 0.000 2.397 654 R HA 0.204 4.544 4.340 0.001 0.000 0.241 654 R C 0.197 176.106 176.300 -0.652 0.000 0.914 654 R CA 0.076 55.758 56.100 -0.696 0.000 1.071 654 R CB 0.773 30.757 30.300 -0.525 0.000 1.116 654 R HN 0.283 nan 8.270 nan 0.000 0.524 655 V N -1.509 118.295 119.914 -0.182 0.000 3.102 655 V HA 0.612 4.732 4.120 0.001 0.000 0.312 655 V C -0.795 175.588 176.094 0.481 0.000 1.135 655 V CA -0.947 61.444 62.300 0.152 0.000 1.022 655 V CB 2.421 34.291 31.823 0.078 0.000 1.056 655 V HN 0.255 nan 8.190 nan 0.000 0.436 656 H N -0.483 118.767 119.070 0.300 0.000 2.990 656 H HA 0.714 5.271 4.556 0.001 0.000 0.336 656 H C -3.425 172.020 175.328 0.195 0.000 1.306 656 H CA -2.429 53.761 56.048 0.236 0.000 1.118 656 H CB 1.071 30.924 29.762 0.153 0.000 1.856 656 H HN 0.471 nan 8.280 nan 0.000 0.538 657 P HA -0.009 nan 4.420 nan 0.000 0.268 657 P C -0.815 176.334 177.300 -0.251 0.000 1.204 657 P CA 0.147 63.190 63.100 -0.096 0.000 0.768 657 P CB -0.043 31.643 31.700 -0.023 0.000 0.842 658 Y N 5.381 125.533 120.300 -0.248 0.000 2.436 658 Y HA 0.427 4.977 4.550 0.000 0.000 0.343 658 Y C -0.636 175.153 175.900 -0.185 0.000 1.008 658 Y CA -0.794 57.163 58.100 -0.238 0.000 1.241 658 Y CB 0.290 38.639 38.460 -0.185 0.000 1.153 658 Y HN 0.144 nan 8.280 nan 0.000 0.521 659 V N 8.162 127.800 119.914 -0.459 0.000 2.569 659 V HA 0.477 4.597 4.120 0.001 0.000 0.301 659 V C -1.016 174.870 176.094 -0.346 0.000 1.044 659 V CA -0.385 61.648 62.300 -0.445 0.000 0.874 659 V CB 0.806 32.532 31.823 -0.162 0.000 1.002 659 V HN 1.011 nan 8.190 nan 0.000 0.424 660 H N 0.000 118.742 119.070 -0.547 0.000 0.000 660 H HA 0.000 4.556 4.556 0.001 0.000 0.000 660 H CA 0.000 55.874 56.048 -0.291 0.000 0.000 660 H CB 0.000 29.606 29.762 -0.260 0.000 0.000 660 H HN 0.000 nan 8.280 nan 0.000 0.000