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_B DATA FIRST_RESID 594 DATA SEQUENCE MPKMEVFQEY YGIPPPPGAF GPFLRLNPGD IVELTKAEAE HNWWEGRNTA DATA SEQUENCE TNEVGWFPCN RVHPYVH 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 594 M HA 0.000 nan 4.480 nan 0.000 0.227 594 M C 0.000 176.286 176.300 -0.024 0.000 1.140 594 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 594 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 595 P HA 0.351 nan 4.420 nan 0.000 0.269 595 P C -0.721 176.592 177.300 0.022 0.000 1.209 595 P CA -0.067 63.026 63.100 -0.011 0.000 0.776 595 P CB 0.734 32.404 31.700 -0.050 0.000 0.876 596 K N 2.022 122.474 120.400 0.086 0.000 2.164 596 K HA 0.578 4.894 4.320 -0.006 0.000 0.258 596 K C -0.371 176.333 176.600 0.173 0.000 0.951 596 K CA -0.647 55.712 56.287 0.120 0.000 0.844 596 K CB 1.265 33.880 32.500 0.192 0.000 1.099 596 K HN 0.380 nan 8.250 nan 0.000 0.435 597 M N 1.587 121.266 119.600 0.131 0.000 2.535 597 M HA 0.302 4.778 4.480 -0.006 0.000 0.314 597 M C -0.571 175.786 176.300 0.096 0.000 1.153 597 M CA -0.628 54.775 55.300 0.172 0.000 0.924 597 M CB 1.875 34.604 32.600 0.216 0.000 1.710 597 M HN 0.606 nan 8.290 nan 0.000 0.451 598 E N 1.599 121.916 120.200 0.194 0.000 2.151 598 E HA 0.482 4.828 4.350 -0.006 0.000 0.275 598 E C -1.246 175.502 176.600 0.247 0.000 0.936 598 E CA -0.620 55.882 56.400 0.170 0.000 0.777 598 E CB 1.677 31.581 29.700 0.340 0.000 1.108 598 E HN 0.463 nan 8.360 nan 0.000 0.401 599 V N 6.200 126.157 119.914 0.072 0.000 2.521 599 V HA 0.004 4.121 4.120 -0.006 0.000 0.286 599 V C 0.445 176.629 176.094 0.150 0.000 1.034 599 V CA 0.695 63.031 62.300 0.060 0.000 1.045 599 V CB 0.334 32.117 31.823 -0.067 0.000 0.974 599 V HN 0.807 nan 8.190 nan 0.000 0.480 600 F N 0.935 120.864 119.950 -0.035 0.000 2.653 600 F HA 0.256 4.779 4.527 -0.007 0.000 0.288 600 F C 1.134 176.920 175.800 -0.023 0.000 1.121 600 F CA 0.049 58.056 58.000 0.012 0.000 1.384 600 F CB 0.795 39.861 39.000 0.111 0.000 1.115 600 F HN 0.393 nan 8.300 nan 0.000 0.599 601 Q N 1.531 121.391 119.800 0.099 0.000 2.305 601 Q HA 0.154 4.490 4.340 -0.006 0.000 0.271 601 Q C -0.637 175.333 176.000 -0.051 0.000 1.046 601 Q CA -0.579 55.232 55.803 0.013 0.000 0.798 601 Q CB 1.956 30.699 28.738 0.008 0.000 1.286 601 Q HN 0.246 nan 8.270 nan 0.000 0.435 602 E N 1.866 122.002 120.200 -0.108 0.000 2.437 602 E HA 0.022 4.368 4.350 -0.006 0.000 0.263 602 E C -1.069 175.360 176.600 -0.286 0.000 1.030 602 E CA 0.119 56.375 56.400 -0.241 0.000 0.934 602 E CB 0.728 30.191 29.700 -0.394 0.000 0.943 602 E HN 0.495 nan 8.360 nan 0.000 0.444 603 Y N 2.301 122.340 120.300 -0.435 0.000 2.386 603 Y HA 0.261 4.809 4.550 -0.003 0.000 0.334 603 Y C -1.149 174.620 175.900 -0.218 0.000 1.002 603 Y CA -1.297 56.634 58.100 -0.283 0.000 1.068 603 Y CB 1.220 39.655 38.460 -0.041 0.000 1.203 603 Y HN 0.529 nan 8.280 nan 0.000 0.443 604 Y N 3.576 123.539 120.300 -0.562 0.000 2.531 604 Y HA 0.336 4.886 4.550 0.000 0.000 0.249 604 Y C 1.557 176.847 175.900 -1.016 0.000 1.168 604 Y CA -0.112 57.688 58.100 -0.500 0.000 1.226 604 Y CB 1.133 39.430 38.460 -0.271 0.000 1.177 604 Y HN 0.965 nan 8.280 nan 0.000 0.527 605 G N 1.013 108.858 108.800 -1.593 0.000 2.141 605 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.231 605 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.231 605 G C -0.353 174.249 174.900 -0.496 0.000 0.984 605 G CA -0.253 43.990 45.100 -1.428 0.000 0.660 605 G HN 0.158 nan 8.290 nan 0.000 0.525 606 I N 2.232 122.644 120.570 -0.264 0.000 2.411 606 I HA 0.344 4.510 4.170 -0.006 0.000 0.284 606 I C -1.657 174.622 176.117 0.269 0.000 1.012 606 I CA -2.417 58.908 61.300 0.041 0.000 1.119 606 I CB 1.131 39.154 38.000 0.038 0.000 1.261 606 I HN -0.018 nan 8.210 nan 0.000 0.448 607 P HA 0.427 nan 4.420 nan 0.000 0.276 607 P C -2.785 174.719 177.300 0.340 0.000 1.261 607 P CA -1.429 61.817 63.100 0.244 0.000 0.800 607 P CB 0.270 32.105 31.700 0.226 0.000 1.066 608 P HA 0.271 nan 4.420 nan 0.000 0.274 608 P C -2.590 174.672 177.300 -0.064 0.000 1.246 608 P CA -1.675 61.504 63.100 0.132 0.000 0.795 608 P CB -1.041 30.680 31.700 0.033 0.000 1.006 609 P HA 0.270 nan 4.420 nan 0.000 0.271 609 P C -2.256 174.654 177.300 -0.650 0.000 1.216 609 P CA -1.018 61.427 63.100 -1.091 0.000 0.776 609 P CB -1.147 30.269 31.700 -0.473 0.000 0.881 610 P HA -0.024 nan 4.420 nan 0.000 0.269 610 P C 1.350 178.439 177.300 -0.351 0.000 1.217 610 P CA 0.381 63.261 63.100 -0.367 0.000 0.783 610 P CB 0.283 31.819 31.700 -0.272 0.000 0.898 611 G N 1.611 110.228 108.800 -0.305 0.000 2.485 611 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.221 611 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.221 611 G C 1.325 175.962 174.900 -0.437 0.000 1.115 611 G CA 0.825 45.745 45.100 -0.299 0.000 0.751 611 G HN 0.601 nan 8.290 nan 0.000 0.567 612 A N -0.805 121.609 122.820 -0.678 0.000 2.239 612 A HA 0.455 4.771 4.320 -0.006 0.000 0.209 612 A C 1.486 178.308 177.584 -1.269 0.000 1.171 612 A CA 0.453 51.933 52.037 -0.928 0.000 0.768 612 A CB -0.197 18.145 19.000 -1.096 0.000 0.790 612 A HN 0.335 nan 8.150 nan 0.000 0.478 613 F N -1.147 118.377 119.950 -0.710 0.000 2.393 613 F HA 0.570 5.093 4.527 -0.007 0.000 0.205 613 F C 1.483 176.650 175.800 -1.055 0.000 1.104 613 F CA 0.507 57.764 58.000 -1.237 0.000 1.070 613 F CB -0.298 37.800 39.000 -1.502 0.000 1.368 613 F HN 0.267 nan 8.300 nan 0.000 0.607 614 G N -1.206 107.197 108.800 -0.661 0.000 2.341 614 G HA2 0.349 4.306 3.960 -0.006 0.000 0.299 614 G HA3 0.349 4.306 3.960 -0.006 0.000 0.299 614 G C -3.062 171.951 174.900 0.190 0.000 1.274 614 G CA -0.901 44.134 45.100 -0.108 0.000 0.853 614 G HN 0.039 nan 8.290 nan 0.000 0.493 615 P HA 0.294 nan 4.420 nan 0.000 0.266 615 P C -0.227 177.325 177.300 0.420 0.000 1.195 615 P CA -0.051 63.228 63.100 0.299 0.000 0.768 615 P CB 0.388 32.200 31.700 0.186 0.000 0.838 616 F N 3.346 123.495 119.950 0.332 0.000 2.444 616 F HA 0.436 4.959 4.527 -0.006 0.000 0.331 616 F C -0.652 175.386 175.800 0.397 0.000 1.167 616 F CA -1.001 57.277 58.000 0.464 0.000 1.262 616 F CB 0.184 39.444 39.000 0.433 0.000 1.196 616 F HN 0.151 nan 8.300 nan 0.000 0.583 617 L N 4.490 125.970 121.223 0.428 0.000 2.325 617 L HA 0.462 4.798 4.340 -0.006 0.000 0.281 617 L C -0.279 176.828 176.870 0.395 0.000 1.004 617 L CA -0.848 54.099 54.840 0.178 0.000 0.823 617 L CB 1.274 43.516 42.059 0.305 0.000 1.236 617 L HN 0.883 nan 8.230 nan 0.000 0.415 618 R N 4.942 125.550 120.500 0.180 0.000 2.491 618 R HA 0.595 4.932 4.340 -0.006 0.000 0.283 618 R C -1.484 174.914 176.300 0.163 0.000 1.072 618 R CA -0.179 56.109 56.100 0.313 0.000 1.048 618 R CB 0.400 30.887 30.300 0.312 0.000 0.983 618 R HN 0.769 nan 8.270 nan 0.000 0.450 619 L N 3.558 124.858 121.223 0.128 0.000 2.408 619 L HA 0.479 4.815 4.340 -0.006 0.000 0.268 619 L C -0.887 175.967 176.870 -0.025 0.000 0.986 619 L CA -1.029 53.818 54.840 0.012 0.000 0.820 619 L CB 2.453 44.490 42.059 -0.035 0.000 1.303 619 L HN 0.714 nan 8.230 nan 0.000 0.411 620 N N 1.792 120.473 118.700 -0.033 0.000 2.238 620 N HA 0.491 5.227 4.740 -0.006 0.000 0.302 620 N C -2.774 172.705 175.510 -0.052 0.000 1.072 620 N CA -1.467 51.565 53.050 -0.029 0.000 0.792 620 N CB 2.192 40.684 38.487 0.008 0.000 1.425 620 N HN 0.275 nan 8.380 nan 0.000 0.478 621 P HA 0.024 nan 4.420 nan 0.000 0.261 621 P C 0.719 177.961 177.300 -0.097 0.000 1.173 621 P CA 1.115 64.164 63.100 -0.085 0.000 0.760 621 P CB 0.466 32.114 31.700 -0.087 0.000 0.783 622 G N 2.165 110.889 108.800 -0.126 0.000 2.279 622 G HA2 -0.188 3.768 3.960 -0.006 0.000 0.223 622 G HA3 -0.188 3.768 3.960 -0.006 0.000 0.223 622 G C -0.052 174.787 174.900 -0.102 0.000 1.015 622 G CA -0.318 44.715 45.100 -0.110 0.000 0.621 622 G HN 0.505 nan 8.290 nan 0.000 0.506 623 D N 1.337 121.678 120.400 -0.098 0.000 2.443 623 D HA 0.417 5.053 4.640 -0.006 0.000 0.239 623 D C 0.719 176.922 176.300 -0.161 0.000 1.136 623 D CA 0.206 54.138 54.000 -0.113 0.000 0.879 623 D CB 0.722 41.463 40.800 -0.099 0.000 1.195 623 D HN 0.163 nan 8.370 nan 0.000 0.443 624 I N 2.408 122.856 120.570 -0.203 0.000 2.330 624 I HA 0.159 4.326 4.170 -0.006 0.000 0.289 624 I C -0.011 175.994 176.117 -0.187 0.000 1.001 624 I CA -0.703 60.425 61.300 -0.287 0.000 1.193 624 I CB 0.944 38.675 38.000 -0.449 0.000 1.345 624 I HN -0.022 nan 8.210 nan 0.000 0.461 625 V N 6.769 126.590 119.914 -0.155 0.000 2.394 625 V HA 0.286 4.402 4.120 -0.006 0.000 0.282 625 V C 0.388 176.458 176.094 -0.040 0.000 1.031 625 V CA -0.792 61.441 62.300 -0.113 0.000 0.881 625 V CB 1.454 33.163 31.823 -0.191 0.000 0.982 625 V HN 0.622 nan 8.190 nan 0.000 0.451 626 E N 4.717 124.902 120.200 -0.025 0.000 2.115 626 E HA 0.402 4.748 4.350 -0.006 0.000 0.282 626 E C -0.721 175.883 176.600 0.007 0.000 0.987 626 E CA -0.407 55.990 56.400 -0.005 0.000 0.797 626 E CB 1.320 31.012 29.700 -0.013 0.000 1.086 626 E HN 0.537 nan 8.360 nan 0.000 0.397 627 L N 2.795 124.021 121.223 0.004 0.000 2.490 627 L HA 0.011 4.347 4.340 -0.006 0.000 0.274 627 L C 1.523 178.350 176.870 -0.072 0.000 1.201 627 L CA 0.391 55.215 54.840 -0.026 0.000 0.869 627 L CB 0.373 42.357 42.059 -0.124 0.000 1.123 627 L HN 0.756 nan 8.230 nan 0.000 0.484 628 T N -1.099 113.392 114.554 -0.105 0.000 2.978 628 T HA 0.123 4.469 4.350 -0.006 0.000 0.248 628 T C 0.420 175.033 174.700 -0.144 0.000 1.018 628 T CA -0.181 61.852 62.100 -0.112 0.000 1.026 628 T CB 0.481 69.285 68.868 -0.107 0.000 1.032 628 T HN 0.491 nan 8.240 nan 0.000 0.485 629 K N 0.433 120.697 120.400 -0.226 0.000 2.589 629 K HA 0.640 4.956 4.320 -0.006 0.000 0.253 629 K C -2.192 174.263 176.600 -0.240 0.000 0.974 629 K CA -0.529 55.643 56.287 -0.191 0.000 0.835 629 K CB 1.846 34.278 32.500 -0.113 0.000 1.272 629 K HN 0.305 nan 8.250 nan 0.000 0.444 630 A N 3.810 126.485 122.820 -0.242 0.000 2.488 630 A HA 0.602 4.918 4.320 -0.006 0.000 0.298 630 A C -1.598 175.881 177.584 -0.176 0.000 1.044 630 A CA -0.702 51.077 52.037 -0.430 0.000 0.693 630 A CB 1.562 19.828 19.000 -1.222 0.000 1.272 630 A HN 0.712 nan 8.150 nan 0.000 0.402 631 E N 1.250 121.477 120.200 0.046 0.000 2.241 631 E HA 0.485 4.832 4.350 -0.006 0.000 0.263 631 E C 0.772 177.439 176.600 0.112 0.000 0.882 631 E CA -0.279 56.149 56.400 0.048 0.000 0.769 631 E CB 2.007 31.726 29.700 0.031 0.000 1.185 631 E HN 0.838 nan 8.360 nan 0.000 0.415 632 A N 3.348 126.204 122.820 0.059 0.000 1.997 632 A HA -0.292 4.025 4.320 -0.006 0.000 0.221 632 A C 1.861 179.490 177.584 0.074 0.000 1.172 632 A CA 2.308 54.411 52.037 0.111 0.000 0.645 632 A CB -0.564 18.465 19.000 0.048 0.000 0.813 632 A HN 0.765 nan 8.150 nan 0.000 0.454 633 E N -1.071 119.092 120.200 -0.062 0.000 2.482 633 E HA -0.070 4.276 4.350 -0.006 0.000 0.196 633 E C 0.440 177.026 176.600 -0.024 0.000 1.047 633 E CA 0.543 56.880 56.400 -0.106 0.000 0.869 633 E CB -0.155 29.433 29.700 -0.188 0.000 0.836 633 E HN 0.679 nan 8.360 nan 0.000 0.520 634 H N -0.558 118.654 119.070 0.238 0.000 2.676 634 H HA 0.326 4.878 4.556 -0.006 0.000 0.352 634 H C -0.200 175.188 175.328 0.101 0.000 1.193 634 H CA -1.255 54.947 56.048 0.256 0.000 1.243 634 H CB 1.435 31.440 29.762 0.404 0.000 1.751 634 H HN -0.012 nan 8.280 nan 0.000 0.567 635 N N -0.069 118.725 118.700 0.157 0.000 2.254 635 N HA 0.050 4.786 4.740 -0.006 0.000 0.190 635 N C -0.962 174.153 175.510 -0.658 0.000 1.107 635 N CA -0.031 52.877 53.050 -0.237 0.000 0.869 635 N CB 0.625 39.035 38.487 -0.128 0.000 0.983 635 N HN 0.373 nan 8.380 nan 0.000 0.487 636 W N -0.071 120.912 121.300 -0.529 0.000 2.656 636 W HA 0.497 5.153 4.660 -0.008 0.000 0.327 636 W C -0.904 175.465 176.519 -0.250 0.000 1.041 636 W CA -0.707 56.229 57.345 -0.682 0.000 1.229 636 W CB 0.763 29.474 29.460 -1.249 0.000 1.397 636 W HN -0.177 nan 8.180 nan 0.000 0.479 637 W N 1.653 122.710 121.300 -0.405 0.000 2.799 637 W HA 0.457 5.114 4.660 -0.006 0.000 0.349 637 W C -0.377 175.565 176.519 -0.962 0.000 1.100 637 W CA -1.777 55.254 57.345 -0.523 0.000 1.174 637 W CB 1.348 30.419 29.460 -0.649 0.000 1.427 637 W HN 0.208 nan 8.180 nan 0.000 0.547 638 E N 0.606 120.260 120.200 -0.909 0.000 2.191 638 E HA 0.667 5.013 4.350 -0.006 0.000 0.274 638 E C -0.274 176.147 176.600 -0.299 0.000 0.948 638 E CA -0.303 55.445 56.400 -1.086 0.000 0.802 638 E CB 1.832 30.413 29.700 -1.864 0.000 1.137 638 E HN 0.603 nan 8.360 nan 0.000 0.397 639 G N 2.589 111.405 108.800 0.026 0.000 2.645 639 G HA2 0.324 4.280 3.960 -0.006 0.000 0.292 639 G HA3 0.324 4.280 3.960 -0.006 0.000 0.292 639 G C -1.554 173.378 174.900 0.054 0.000 1.415 639 G CA -0.899 44.274 45.100 0.123 0.000 0.785 639 G HN 0.481 nan 8.290 nan 0.000 0.483 640 R N 0.691 121.200 120.500 0.014 0.000 2.295 640 R HA 0.315 4.651 4.340 -0.006 0.000 0.324 640 R C -0.815 175.467 176.300 -0.030 0.000 0.968 640 R CA -0.727 55.366 56.100 -0.010 0.000 0.837 640 R CB 0.794 31.082 30.300 -0.019 0.000 1.133 640 R HN 0.440 nan 8.270 nan 0.000 0.450 641 N N 2.567 121.244 118.700 -0.038 0.000 2.411 641 N HA -0.037 4.699 4.740 -0.006 0.000 0.259 641 N C 0.716 176.194 175.510 -0.053 0.000 1.103 641 N CA 0.144 53.155 53.050 -0.065 0.000 0.954 641 N CB 1.636 40.088 38.487 -0.058 0.000 1.085 641 N HN 0.722 nan 8.380 nan 0.000 0.485 642 T N 0.623 115.138 114.554 -0.065 0.000 3.051 642 T HA -0.012 4.334 4.350 -0.006 0.000 0.269 642 T C 1.436 176.108 174.700 -0.046 0.000 1.127 642 T CA 0.838 62.906 62.100 -0.053 0.000 1.107 642 T CB -0.033 68.798 68.868 -0.063 0.000 0.898 642 T HN 0.405 nan 8.240 nan 0.000 0.517 643 A N 1.517 124.307 122.820 -0.050 0.000 2.123 643 A HA 0.215 4.532 4.320 -0.006 0.000 0.214 643 A C 2.349 179.919 177.584 -0.023 0.000 1.152 643 A CA 1.178 53.193 52.037 -0.036 0.000 0.728 643 A CB -0.403 18.574 19.000 -0.039 0.000 0.814 643 A HN 0.706 nan 8.150 nan 0.000 0.464 644 T N -6.241 108.298 114.554 -0.024 0.000 3.009 644 T HA 0.162 4.508 4.350 -0.006 0.000 0.267 644 T C 0.592 175.282 174.700 -0.017 0.000 0.942 644 T CA 0.641 62.731 62.100 -0.016 0.000 0.883 644 T CB -0.084 68.775 68.868 -0.014 0.000 1.192 644 T HN 0.341 nan 8.240 nan 0.000 0.524 645 N N 1.154 119.842 118.700 -0.021 0.000 2.863 645 N HA -0.156 4.580 4.740 -0.006 0.000 0.245 645 N C -0.532 174.968 175.510 -0.017 0.000 1.001 645 N CA 1.096 54.135 53.050 -0.018 0.000 0.901 645 N CB -0.993 37.486 38.487 -0.013 0.000 1.124 645 N HN 0.653 nan 8.380 nan 0.000 0.582 646 E N -0.194 119.993 120.200 -0.021 0.000 2.349 646 E HA 0.409 4.755 4.350 -0.006 0.000 0.262 646 E C -0.123 176.467 176.600 -0.017 0.000 1.088 646 E CA -0.352 56.034 56.400 -0.024 0.000 0.899 646 E CB 1.514 31.189 29.700 -0.041 0.000 1.044 646 E HN 0.073 nan 8.360 nan 0.000 0.420 647 V N 0.420 120.327 119.914 -0.013 0.000 2.709 647 V HA 0.777 4.893 4.120 -0.006 0.000 0.308 647 V C 0.321 176.420 176.094 0.010 0.000 1.062 647 V CA -0.297 61.999 62.300 -0.007 0.000 0.901 647 V CB 1.876 33.689 31.823 -0.016 0.000 1.003 647 V HN 0.853 nan 8.190 nan 0.000 0.425 648 G N 2.537 111.350 108.800 0.023 0.000 2.340 648 G HA2 0.459 4.416 3.960 -0.006 0.000 0.299 648 G HA3 0.459 4.416 3.960 -0.006 0.000 0.299 648 G C -2.423 172.535 174.900 0.097 0.000 1.291 648 G CA -0.735 44.432 45.100 0.111 0.000 0.841 648 G HN 0.484 nan 8.290 nan 0.000 0.500 649 W N -0.055 121.424 121.300 0.298 0.000 2.448 649 W HA 0.775 5.431 4.660 -0.008 0.000 0.339 649 W C -0.078 176.723 176.519 0.469 0.000 1.124 649 W CA -0.332 57.174 57.345 0.268 0.000 1.262 649 W CB 1.460 31.044 29.460 0.208 0.000 1.251 649 W HN 0.578 nan 8.180 nan 0.000 0.597 650 F N -0.689 119.526 119.950 0.441 0.000 2.693 650 F HA 0.665 5.188 4.527 -0.007 0.000 0.309 650 F C -3.137 172.288 175.800 -0.625 0.000 1.129 650 F CA -3.659 54.268 58.000 -0.122 0.000 0.948 650 F CB 0.556 39.492 39.000 -0.106 0.000 1.315 650 F HN -0.016 nan 8.300 nan 0.000 0.447 651 P HA 0.135 nan 4.420 nan 0.000 0.271 651 P C 0.785 177.623 177.300 -0.770 0.000 1.220 651 P CA -0.342 61.924 63.100 -1.389 0.000 0.768 651 P CB 0.669 31.640 31.700 -1.216 0.000 0.848 652 C N 1.687 120.373 119.300 -1.024 0.000 2.422 652 C HA -0.091 4.365 4.460 -0.006 0.000 0.286 652 C C 1.779 176.348 174.990 -0.702 0.000 1.412 652 C CA 0.677 59.020 59.018 -1.125 0.000 1.786 652 C CB -2.020 24.424 27.740 -2.160 0.000 1.835 652 C HN 0.565 nan 8.230 nan 0.000 0.533 653 N N 0.777 119.125 118.700 -0.587 0.000 2.521 653 N HA -0.065 4.671 4.740 -0.006 0.000 0.188 653 N C 1.418 176.717 175.510 -0.352 0.000 1.146 653 N CA 0.609 53.397 53.050 -0.438 0.000 0.893 653 N CB -0.703 37.569 38.487 -0.359 0.000 0.975 653 N HN 0.505 nan 8.380 nan 0.000 0.451 654 R N 0.306 120.626 120.500 -0.299 0.000 2.334 654 R HA 0.209 4.545 4.340 -0.006 0.000 0.216 654 R C 0.362 176.575 176.300 -0.146 0.000 0.905 654 R CA 0.119 56.106 56.100 -0.187 0.000 1.064 654 R CB -0.062 30.149 30.300 -0.149 0.000 1.046 654 R HN 0.363 nan 8.270 nan 0.000 0.508 655 V N -2.874 116.902 119.914 -0.229 0.000 3.130 655 V HA 0.603 4.719 4.120 -0.006 0.000 0.310 655 V C -1.021 174.854 176.094 -0.365 0.000 1.158 655 V CA -1.144 61.071 62.300 -0.143 0.000 1.029 655 V CB 2.720 34.538 31.823 -0.008 0.000 1.057 655 V HN 0.120 nan 8.190 nan 0.000 0.436 656 H N 0.300 119.316 119.070 -0.091 0.000 2.928 656 H HA 0.647 5.199 4.556 -0.006 0.000 0.371 656 H C -2.885 172.458 175.328 0.025 0.000 1.186 656 H CA -1.890 54.050 56.048 -0.180 0.000 1.134 656 H CB 2.591 31.981 29.762 -0.620 0.000 1.824 656 H HN 0.521 nan 8.280 nan 0.000 0.554 657 P HA -0.137 nan 4.420 nan 0.000 0.262 657 P C -1.074 176.347 177.300 0.201 0.000 1.182 657 P CA 0.325 63.526 63.100 0.169 0.000 0.761 657 P CB 0.178 31.939 31.700 0.102 0.000 0.795 658 Y N 5.704 126.050 120.300 0.075 0.000 2.584 658 Y HA 0.275 4.822 4.550 -0.006 0.000 0.351 658 Y C -0.148 175.773 175.900 0.036 0.000 1.030 658 Y CA -0.898 57.236 58.100 0.057 0.000 1.332 658 Y CB -0.157 38.337 38.460 0.058 0.000 1.148 658 Y HN 0.094 nan 8.280 nan 0.000 0.528 659 V N 4.974 124.707 119.914 -0.302 0.000 2.293 659 V HA 0.602 4.718 4.120 -0.006 0.000 0.275 659 V C -0.604 175.242 176.094 -0.413 0.000 1.021 659 V CA -0.435 61.675 62.300 -0.317 0.000 0.815 659 V CB 0.283 32.029 31.823 -0.129 0.000 1.025 659 V HN 0.969 nan 8.190 nan 0.000 0.448 660 H N 0.000 118.710 119.070 -0.599 0.000 2.539 660 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 660 H CA 0.000 55.800 56.048 -0.413 0.000 1.023 660 H CB 0.000 29.493 29.762 -0.448 0.000 1.292 660 H HN 0.000 nan 8.280 nan 0.000 0.496