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_A 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 0.000 176.670 176.600 0.117 0.000 0.988 596 K CA 0.000 56.340 56.287 0.088 0.000 0.838 596 K CB 0.000 32.591 32.500 0.152 0.000 1.064 597 M N 1.499 121.159 119.600 0.100 0.000 2.578 597 M HA 0.465 4.923 4.480 -0.036 0.000 0.321 597 M C -0.491 175.840 176.300 0.050 0.000 1.182 597 M CA -0.680 54.690 55.300 0.117 0.000 0.965 597 M CB 1.818 34.536 32.600 0.197 0.000 1.694 597 M HN 0.626 nan 8.290 nan 0.000 0.461 598 E N 1.317 121.556 120.200 0.065 0.000 2.183 598 E HA 0.510 4.839 4.350 -0.036 0.000 0.271 598 E C -1.384 175.312 176.600 0.161 0.000 0.919 598 E CA -0.661 55.765 56.400 0.045 0.000 0.781 598 E CB 1.953 31.718 29.700 0.108 0.000 1.140 598 E HN 0.452 nan 8.360 nan 0.000 0.402 599 V N 6.144 126.091 119.914 0.055 0.000 2.555 599 V HA 0.025 4.124 4.120 -0.036 0.000 0.286 599 V C 0.571 176.755 176.094 0.149 0.000 1.044 599 V CA 0.294 62.605 62.300 0.019 0.000 1.026 599 V CB 0.302 32.071 31.823 -0.090 0.000 0.981 599 V HN 0.722 nan 8.190 nan 0.000 0.480 600 F N 1.536 121.521 119.950 0.059 0.000 2.727 600 F HA 0.442 4.945 4.527 -0.040 0.000 0.302 600 F C 0.638 176.430 175.800 -0.013 0.000 1.107 600 F CA -0.181 57.829 58.000 0.016 0.000 1.277 600 F CB 0.321 39.260 39.000 -0.102 0.000 1.079 600 F HN 0.435 nan 8.300 nan 0.000 0.594 601 Q N 2.639 122.141 119.800 -0.496 0.000 2.323 601 Q HA 0.213 4.531 4.340 -0.036 0.000 0.271 601 Q C -0.619 175.258 176.000 -0.206 0.000 1.048 601 Q CA -0.837 54.765 55.803 -0.335 0.000 0.792 601 Q CB 2.106 30.523 28.738 -0.535 0.000 1.280 601 Q HN 0.518 nan 8.270 nan 0.000 0.441 602 E N 2.690 122.849 120.200 -0.067 0.000 2.436 602 E HA -0.045 4.284 4.350 -0.036 0.000 0.262 602 E C -1.342 175.262 176.600 0.007 0.000 1.063 602 E CA -0.025 56.378 56.400 0.004 0.000 0.944 602 E CB 0.587 30.339 29.700 0.087 0.000 0.950 602 E HN 0.545 nan 8.360 nan 0.000 0.444 603 Y N 2.746 122.984 120.300 -0.103 0.000 2.330 603 Y HA 0.226 4.754 4.550 -0.038 0.000 0.324 603 Y C -1.672 174.187 175.900 -0.069 0.000 1.093 603 Y CA -1.232 56.748 58.100 -0.199 0.000 1.103 603 Y CB 0.989 39.355 38.460 -0.156 0.000 1.183 603 Y HN 0.564 nan 8.280 nan 0.000 0.433 604 Y N 3.483 123.358 120.300 -0.709 0.000 2.699 604 Y HA 0.645 5.173 4.550 -0.037 0.000 0.282 604 Y C 0.953 176.144 175.900 -1.180 0.000 1.058 604 Y CA -1.163 56.583 58.100 -0.590 0.000 1.194 604 Y CB 0.634 38.952 38.460 -0.237 0.000 1.193 604 Y HN 0.826 nan 8.280 nan 0.000 0.562 605 G N 0.882 108.386 108.800 -2.159 0.000 2.175 605 G HA2 -0.217 3.721 3.960 -0.036 0.000 0.244 605 G HA3 -0.217 3.721 3.960 -0.036 0.000 0.244 605 G C -0.447 173.998 174.900 -0.759 0.000 0.982 605 G CA 0.122 44.011 45.100 -2.017 0.000 0.641 605 G HN 0.285 nan 8.290 nan 0.000 0.527 606 I N 2.453 122.645 120.570 -0.631 0.000 2.411 606 I HA 0.360 4.509 4.170 -0.036 0.000 0.284 606 I C -1.780 174.313 176.117 -0.040 0.000 1.012 606 I CA -2.732 58.432 61.300 -0.226 0.000 1.119 606 I CB 1.189 39.088 38.000 -0.169 0.000 1.261 606 I HN -0.030 nan 8.210 nan 0.000 0.448 607 P HA 0.375 nan 4.420 nan 0.000 0.276 607 P C -2.780 174.679 177.300 0.264 0.000 1.244 607 P CA -1.347 61.847 63.100 0.158 0.000 0.801 607 P CB 0.318 32.127 31.700 0.180 0.000 1.006 608 P HA 0.267 nan 4.420 nan 0.000 0.274 608 P C -2.543 174.683 177.300 -0.124 0.000 1.246 608 P CA -1.724 61.430 63.100 0.089 0.000 0.795 608 P CB -1.040 30.677 31.700 0.028 0.000 1.006 609 P HA 0.169 nan 4.420 nan 0.000 0.267 609 P C -2.236 174.676 177.300 -0.647 0.000 1.200 609 P CA -0.597 61.943 63.100 -0.934 0.000 0.772 609 P CB -1.238 30.328 31.700 -0.224 0.000 0.855 610 P HA -0.061 nan 4.420 nan 0.000 0.266 610 P C 1.351 178.417 177.300 -0.390 0.000 1.193 610 P CA 0.629 63.467 63.100 -0.437 0.000 0.770 610 P CB 0.243 31.721 31.700 -0.370 0.000 0.836 611 G N 3.071 111.684 108.800 -0.312 0.000 3.086 611 G HA2 -0.428 3.510 3.960 -0.036 0.000 0.290 611 G HA3 -0.428 3.510 3.960 -0.036 0.000 0.290 611 G C 1.398 176.104 174.900 -0.323 0.000 1.055 611 G CA 1.507 46.441 45.100 -0.276 0.000 0.824 611 G HN 0.630 nan 8.290 nan 0.000 0.953 612 A N -0.523 122.019 122.820 -0.463 0.000 2.168 612 A HA 0.454 4.752 4.320 -0.036 0.000 0.215 612 A C 0.782 178.034 177.584 -0.554 0.000 1.152 612 A CA 0.184 51.941 52.037 -0.467 0.000 0.716 612 A CB -0.239 18.477 19.000 -0.474 0.000 0.794 612 A HN 0.215 nan 8.150 nan 0.000 0.465 613 F N 0.097 119.694 119.950 -0.589 0.000 2.506 613 F HA 0.428 4.935 4.527 -0.033 0.000 0.351 613 F C 1.611 177.047 175.800 -0.607 0.000 1.136 613 F CA -0.161 57.256 58.000 -0.972 0.000 1.298 613 F CB 0.050 38.337 39.000 -1.188 0.000 1.145 613 F HN 0.153 nan 8.300 nan 0.000 0.593 614 G N 1.883 110.493 108.800 -0.317 0.000 2.441 614 G HA2 0.268 4.206 3.960 -0.036 0.000 0.258 614 G HA3 0.268 4.206 3.960 -0.036 0.000 0.258 614 G C -2.558 172.539 174.900 0.330 0.000 1.487 614 G CA -0.864 44.357 45.100 0.202 0.000 1.058 614 G HN 0.414 nan 8.290 nan 0.000 0.552 615 P HA 0.222 nan 4.420 nan 0.000 0.269 615 P C -0.275 177.259 177.300 0.389 0.000 1.209 615 P CA -0.258 62.999 63.100 0.263 0.000 0.776 615 P CB 0.430 32.203 31.700 0.121 0.000 0.876 616 F N 2.676 122.832 119.950 0.343 0.000 2.406 616 F HA 0.495 5.000 4.527 -0.037 0.000 0.327 616 F C -0.612 175.415 175.800 0.378 0.000 1.153 616 F CA -1.051 57.232 58.000 0.471 0.000 1.218 616 F CB 0.120 39.412 39.000 0.487 0.000 1.215 616 F HN 0.093 nan 8.300 nan 0.000 0.570 617 L N 4.056 125.619 121.223 0.568 0.000 2.313 617 L HA 0.454 4.772 4.340 -0.036 0.000 0.283 617 L C -0.163 176.986 176.870 0.464 0.000 1.013 617 L CA -0.834 54.180 54.840 0.290 0.000 0.816 617 L CB 1.215 43.453 42.059 0.299 0.000 1.236 617 L HN 0.873 nan 8.230 nan 0.000 0.419 618 R N 5.284 125.926 120.500 0.238 0.000 2.389 618 R HA 0.529 4.848 4.340 -0.036 0.000 0.295 618 R C -1.554 174.847 176.300 0.168 0.000 1.075 618 R CA -0.206 56.078 56.100 0.307 0.000 1.005 618 R CB 0.300 30.739 30.300 0.232 0.000 0.987 618 R HN 0.769 nan 8.270 nan 0.000 0.452 619 L N 3.962 125.281 121.223 0.160 0.000 2.386 619 L HA 0.451 4.770 4.340 -0.036 0.000 0.271 619 L C -0.697 176.198 176.870 0.042 0.000 0.993 619 L CA -1.185 53.684 54.840 0.048 0.000 0.819 619 L CB 2.152 44.200 42.059 -0.017 0.000 1.294 619 L HN 0.633 nan 8.230 nan 0.000 0.414 620 N N 2.027 120.732 118.700 0.009 0.000 2.370 620 N HA 0.473 5.191 4.740 -0.036 0.000 0.303 620 N C -2.650 172.858 175.510 -0.003 0.000 1.103 620 N CA -1.955 51.104 53.050 0.016 0.000 0.848 620 N CB 1.774 40.269 38.487 0.013 0.000 1.235 620 N HN 0.197 nan 8.380 nan 0.000 0.496 621 P HA 0.095 nan 4.420 nan 0.000 0.264 621 P C 0.704 178.021 177.300 0.028 0.000 1.193 621 P CA 0.866 63.981 63.100 0.025 0.000 0.763 621 P CB 0.443 32.169 31.700 0.044 0.000 0.810 622 G N 2.230 111.054 108.800 0.040 0.000 2.234 622 G HA2 -0.192 3.746 3.960 -0.036 0.000 0.235 622 G HA3 -0.192 3.746 3.960 -0.036 0.000 0.235 622 G C 0.006 174.875 174.900 -0.053 0.000 0.997 622 G CA -0.351 44.760 45.100 0.018 0.000 0.623 622 G HN 0.489 nan 8.290 nan 0.000 0.514 623 D N 1.268 121.631 120.400 -0.062 0.000 2.443 623 D HA 0.400 5.018 4.640 -0.036 0.000 0.239 623 D C 0.807 177.012 176.300 -0.158 0.000 1.136 623 D CA 0.160 54.099 54.000 -0.103 0.000 0.879 623 D CB 0.687 41.433 40.800 -0.089 0.000 1.195 623 D HN 0.147 nan 8.370 nan 0.000 0.443 624 I N 2.403 122.847 120.570 -0.209 0.000 2.331 624 I HA 0.194 4.342 4.170 -0.036 0.000 0.292 624 I C 0.185 176.205 176.117 -0.162 0.000 0.998 624 I CA -0.674 60.468 61.300 -0.263 0.000 1.267 624 I CB 1.054 38.810 38.000 -0.406 0.000 1.386 624 I HN -0.018 nan 8.210 nan 0.000 0.476 625 V N 6.631 126.468 119.914 -0.129 0.000 2.513 625 V HA 0.335 4.434 4.120 -0.036 0.000 0.299 625 V C 0.097 176.175 176.094 -0.027 0.000 1.035 625 V CA -0.834 61.406 62.300 -0.099 0.000 0.889 625 V CB 1.950 33.662 31.823 -0.185 0.000 0.988 625 V HN 0.645 nan 8.190 nan 0.000 0.440 626 E N 4.610 124.801 120.200 -0.014 0.000 2.146 626 E HA 0.467 4.795 4.350 -0.036 0.000 0.282 626 E C -0.937 175.675 176.600 0.020 0.000 0.989 626 E CA -0.447 55.955 56.400 0.003 0.000 0.799 626 E CB 1.565 31.261 29.700 -0.008 0.000 1.088 626 E HN 0.504 nan 8.360 nan 0.000 0.397 627 L N 2.576 123.812 121.223 0.022 0.000 2.426 627 L HA 0.097 4.415 4.340 -0.036 0.000 0.271 627 L C 1.416 178.253 176.870 -0.054 0.000 1.169 627 L CA 0.210 55.054 54.840 0.006 0.000 0.836 627 L CB 0.557 42.575 42.059 -0.069 0.000 1.112 627 L HN 0.764 nan 8.230 nan 0.000 0.465 628 T N -1.547 112.954 114.554 -0.088 0.000 2.987 628 T HA 0.206 4.534 4.350 -0.036 0.000 0.248 628 T C 0.471 175.092 174.700 -0.132 0.000 0.997 628 T CA -0.141 61.896 62.100 -0.104 0.000 1.013 628 T CB 0.409 69.213 68.868 -0.106 0.000 1.077 628 T HN 0.441 nan 8.240 nan 0.000 0.483 629 K N 0.982 121.261 120.400 -0.203 0.000 2.535 629 K HA 0.741 5.039 4.320 -0.036 0.000 0.250 629 K C -1.840 174.634 176.600 -0.209 0.000 0.948 629 K CA -0.744 55.449 56.287 -0.156 0.000 0.796 629 K CB 2.561 34.995 32.500 -0.110 0.000 1.216 629 K HN 0.253 nan 8.250 nan 0.000 0.432 630 A N 2.986 125.664 122.820 -0.237 0.000 2.547 630 A HA 0.356 4.655 4.320 -0.036 0.000 0.279 630 A C -1.144 176.302 177.584 -0.231 0.000 1.088 630 A CA -0.770 50.949 52.037 -0.530 0.000 0.796 630 A CB 0.849 19.094 19.000 -1.258 0.000 1.308 630 A HN 0.504 nan 8.150 nan 0.000 0.415 631 E N 1.062 121.312 120.200 0.082 0.000 2.212 631 E HA 0.601 4.929 4.350 -0.036 0.000 0.270 631 E C 1.174 177.879 176.600 0.176 0.000 0.956 631 E CA -0.012 56.469 56.400 0.135 0.000 0.825 631 E CB 2.010 31.853 29.700 0.238 0.000 1.167 631 E HN 0.669 nan 8.360 nan 0.000 0.400 632 A N 2.157 125.033 122.820 0.094 0.000 1.972 632 A HA -0.192 4.107 4.320 -0.036 0.000 0.219 632 A C 1.600 179.227 177.584 0.072 0.000 1.169 632 A CA 1.733 53.829 52.037 0.099 0.000 0.635 632 A CB -0.324 18.706 19.000 0.050 0.000 0.810 632 A HN 0.622 nan 8.150 nan 0.000 0.446 633 E N -0.283 119.895 120.200 -0.036 0.000 2.435 633 E HA -0.100 4.229 4.350 -0.036 0.000 0.195 633 E C -0.408 176.076 176.600 -0.194 0.000 1.029 633 E CA 0.297 56.604 56.400 -0.156 0.000 0.865 633 E CB -0.267 29.263 29.700 -0.284 0.000 0.833 633 E HN 0.670 nan 8.360 nan 0.000 0.510 634 H N 0.604 119.818 119.070 0.241 0.000 2.524 634 H HA 0.231 4.765 4.556 -0.036 0.000 0.353 634 H C 0.113 175.597 175.328 0.260 0.000 1.136 634 H CA -0.799 55.429 56.048 0.300 0.000 1.193 634 H CB 1.675 31.693 29.762 0.426 0.000 1.558 634 H HN -0.015 nan 8.280 nan 0.000 0.515 635 N N 1.639 120.555 118.700 0.360 0.000 2.494 635 N HA -0.063 4.656 4.740 -0.036 0.000 0.182 635 N C -0.607 174.777 175.510 -0.210 0.000 1.076 635 N CA 0.307 53.414 53.050 0.094 0.000 0.908 635 N CB 0.319 38.919 38.487 0.188 0.000 0.967 635 N HN 0.423 nan 8.380 nan 0.000 0.449 636 W N -0.246 120.918 121.300 -0.227 0.000 2.632 636 W HA 0.425 5.064 4.660 -0.034 0.000 0.328 636 W C -0.494 175.916 176.519 -0.181 0.000 1.044 636 W CA -0.709 56.364 57.345 -0.454 0.000 1.225 636 W CB 0.573 29.586 29.460 -0.746 0.000 1.396 636 W HN -0.153 nan 8.180 nan 0.000 0.499 637 W N 1.412 122.413 121.300 -0.498 0.000 2.736 637 W HA 0.511 5.147 4.660 -0.039 0.000 0.355 637 W C -0.301 175.596 176.519 -1.038 0.000 1.102 637 W CA -1.732 55.239 57.345 -0.624 0.000 1.164 637 W CB 1.103 30.140 29.460 -0.705 0.000 1.422 637 W HN 0.207 nan 8.180 nan 0.000 0.572 638 E N 0.237 119.953 120.200 -0.808 0.000 2.227 638 E HA 0.687 5.016 4.350 -0.036 0.000 0.268 638 E C -0.315 176.134 176.600 -0.253 0.000 0.907 638 E CA -0.456 55.348 56.400 -0.994 0.000 0.786 638 E CB 2.250 30.949 29.700 -1.668 0.000 1.191 638 E HN 0.598 nan 8.360 nan 0.000 0.411 639 G N 1.889 110.687 108.800 -0.003 0.000 2.495 639 G HA2 0.277 4.215 3.960 -0.036 0.000 0.294 639 G HA3 0.277 4.215 3.960 -0.036 0.000 0.294 639 G C -1.710 173.218 174.900 0.046 0.000 1.397 639 G CA -0.982 44.175 45.100 0.095 0.000 0.790 639 G HN 0.494 nan 8.290 nan 0.000 0.486 640 R N 0.475 120.981 120.500 0.011 0.000 2.295 640 R HA 0.420 4.738 4.340 -0.036 0.000 0.324 640 R C -0.601 175.677 176.300 -0.036 0.000 0.968 640 R CA -0.745 55.346 56.100 -0.014 0.000 0.837 640 R CB 0.891 31.179 30.300 -0.020 0.000 1.133 640 R HN 0.429 nan 8.270 nan 0.000 0.450 641 N N 2.746 121.418 118.700 -0.046 0.000 2.405 641 N HA -0.044 4.674 4.740 -0.036 0.000 0.260 641 N C 0.520 175.996 175.510 -0.056 0.000 1.152 641 N CA 0.218 53.225 53.050 -0.071 0.000 0.948 641 N CB 1.473 39.923 38.487 -0.061 0.000 1.111 641 N HN 0.768 nan 8.380 nan 0.000 0.485 642 T N 0.635 115.150 114.554 -0.065 0.000 3.098 642 T HA -0.003 4.325 4.350 -0.036 0.000 0.266 642 T C 1.486 176.155 174.700 -0.052 0.000 1.145 642 T CA 0.802 62.869 62.100 -0.054 0.000 1.092 642 T CB -0.013 68.820 68.868 -0.058 0.000 0.908 642 T HN 0.394 nan 8.240 nan 0.000 0.526 643 A N 1.767 124.552 122.820 -0.057 0.000 2.021 643 A HA 0.159 4.457 4.320 -0.036 0.000 0.216 643 A C 2.480 180.045 177.584 -0.032 0.000 1.163 643 A CA 1.348 53.357 52.037 -0.047 0.000 0.676 643 A CB -0.505 18.465 19.000 -0.050 0.000 0.818 643 A HN 0.691 nan 8.150 nan 0.000 0.453 644 T N -6.223 108.313 114.554 -0.031 0.000 2.975 644 T HA 0.151 4.480 4.350 -0.036 0.000 0.261 644 T C 0.659 175.345 174.700 -0.022 0.000 0.984 644 T CA 0.553 62.639 62.100 -0.023 0.000 0.911 644 T CB 0.001 68.857 68.868 -0.020 0.000 1.127 644 T HN 0.326 nan 8.240 nan 0.000 0.514 645 N N 1.233 119.918 118.700 -0.025 0.000 2.909 645 N HA -0.134 4.585 4.740 -0.036 0.000 0.242 645 N C -0.599 174.899 175.510 -0.020 0.000 0.975 645 N CA 1.069 54.106 53.050 -0.021 0.000 0.921 645 N CB -1.109 37.367 38.487 -0.017 0.000 1.112 645 N HN 0.727 nan 8.380 nan 0.000 0.581 646 E N 0.448 120.635 120.200 -0.022 0.000 2.366 646 E HA 0.427 4.756 4.350 -0.036 0.000 0.266 646 E C -0.043 176.547 176.600 -0.016 0.000 1.051 646 E CA -0.249 56.137 56.400 -0.023 0.000 0.884 646 E CB 1.509 31.190 29.700 -0.032 0.000 1.006 646 E HN -0.068 nan 8.360 nan 0.000 0.417 647 V N 1.286 121.193 119.914 -0.013 0.000 2.680 647 V HA 0.802 4.901 4.120 -0.036 0.000 0.309 647 V C 0.398 176.496 176.094 0.007 0.000 1.052 647 V CA -0.308 61.986 62.300 -0.009 0.000 0.908 647 V CB 1.679 33.491 31.823 -0.018 0.000 1.001 647 V HN 0.907 nan 8.190 nan 0.000 0.431 648 G N 2.218 111.020 108.800 0.004 0.000 2.321 648 G HA2 0.399 4.338 3.960 -0.036 0.000 0.296 648 G HA3 0.399 4.338 3.960 -0.036 0.000 0.296 648 G C -2.425 172.478 174.900 0.005 0.000 1.287 648 G CA -0.790 44.346 45.100 0.060 0.000 0.846 648 G HN 0.499 nan 8.290 nan 0.000 0.508 649 W N 0.007 121.493 121.300 0.310 0.000 2.516 649 W HA 0.778 5.420 4.660 -0.030 0.000 0.343 649 W C -0.076 176.734 176.519 0.485 0.000 1.094 649 W CA -0.384 57.119 57.345 0.264 0.000 1.250 649 W CB 1.430 30.999 29.460 0.182 0.000 1.308 649 W HN 0.582 nan 8.180 nan 0.000 0.588 650 F N -0.424 119.723 119.950 0.328 0.000 2.678 650 F HA 0.671 5.179 4.527 -0.032 0.000 0.308 650 F C -3.066 172.087 175.800 -1.078 0.000 1.118 650 F CA -3.622 54.164 58.000 -0.357 0.000 0.959 650 F CB 0.638 39.481 39.000 -0.261 0.000 1.305 650 F HN -0.025 nan 8.300 nan 0.000 0.443 651 P HA 0.142 nan 4.420 nan 0.000 0.276 651 P C 0.860 177.567 177.300 -0.989 0.000 1.235 651 P CA -0.442 61.560 63.100 -1.830 0.000 0.772 651 P CB 0.891 31.687 31.700 -1.507 0.000 0.871 652 C N 1.985 120.607 119.300 -1.130 0.000 2.409 652 C HA -0.118 4.321 4.460 -0.036 0.000 0.284 652 C C 1.724 176.303 174.990 -0.685 0.000 1.354 652 C CA 0.846 59.120 59.018 -1.240 0.000 1.787 652 C CB -2.096 24.299 27.740 -2.241 0.000 1.900 652 C HN 0.585 nan 8.230 nan 0.000 0.520 653 N N 0.722 119.107 118.700 -0.525 0.000 2.575 653 N HA -0.051 4.668 4.740 -0.036 0.000 0.192 653 N C 1.346 176.687 175.510 -0.282 0.000 1.200 653 N CA 0.503 53.392 53.050 -0.269 0.000 0.897 653 N CB -0.787 37.574 38.487 -0.210 0.000 0.990 653 N HN 0.620 nan 8.380 nan 0.000 0.449 654 R N 0.049 120.291 120.500 -0.431 0.000 2.397 654 R HA 0.213 4.532 4.340 -0.036 0.000 0.241 654 R C 0.263 176.170 176.300 -0.654 0.000 0.914 654 R CA 0.093 55.766 56.100 -0.712 0.000 1.071 654 R CB 0.611 30.610 30.300 -0.503 0.000 1.116 654 R HN 0.309 nan 8.270 nan 0.000 0.524 655 V N -1.369 118.475 119.914 -0.116 0.000 3.141 655 V HA 0.647 4.745 4.120 -0.036 0.000 0.312 655 V C -0.682 175.740 176.094 0.547 0.000 1.157 655 V CA -0.953 61.491 62.300 0.239 0.000 1.041 655 V CB 2.492 34.412 31.823 0.162 0.000 1.071 655 V HN 0.297 nan 8.190 nan 0.000 0.441 656 H N -0.814 118.450 119.070 0.323 0.000 2.990 656 H HA 0.677 5.214 4.556 -0.030 0.000 0.336 656 H C -3.460 171.991 175.328 0.205 0.000 1.306 656 H CA -2.353 53.839 56.048 0.239 0.000 1.118 656 H CB 1.022 30.863 29.762 0.132 0.000 1.856 656 H HN 0.476 nan 8.280 nan 0.000 0.538 657 P HA -0.049 nan 4.420 nan 0.000 0.262 657 P C -0.727 176.453 177.300 -0.200 0.000 1.182 657 P CA 0.276 63.343 63.100 -0.057 0.000 0.761 657 P CB -0.198 31.487 31.700 -0.024 0.000 0.795 658 Y N 5.365 125.551 120.300 -0.190 0.000 2.531 658 Y HA 0.311 4.801 4.550 -0.099 0.000 0.347 658 Y C -0.719 175.088 175.900 -0.156 0.000 1.024 658 Y CA -0.453 57.544 58.100 -0.172 0.000 1.306 658 Y CB 0.169 38.585 38.460 -0.073 0.000 1.149 658 Y HN 0.071 nan 8.280 nan 0.000 0.527 659 V N 8.301 127.869 119.914 -0.577 0.000 2.407 659 V HA 0.267 4.365 4.120 -0.036 0.000 0.291 659 V C -0.406 175.287 176.094 -0.669 0.000 1.018 659 V CA -0.743 61.178 62.300 -0.631 0.000 0.842 659 V CB 0.839 32.468 31.823 -0.323 0.000 0.996 659 V HN 0.908 nan 8.190 nan 0.000 0.426 660 H N 0.000 118.680 119.070 -0.651 0.000 0.000 660 H HA 0.000 4.590 4.556 0.057 0.000 0.000 660 H CA 0.000 55.826 56.048 -0.370 0.000 0.000 660 H CB 0.000 29.586 29.762 -0.293 0.000 0.000 660 H HN 0.000 nan 8.280 nan 0.000 0.000