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 2p6v_1_A DATA FIRST_RESID 582 DATA SEQUENCE SSAATETMEN VXXCXNFLST LIXLASSGXQ STETAANVXE LVQNLLDGXI DATA SEQUENCE EAEDFTSRLY RELNSSPQPY LVPFLXRSLP ALRQLTPDSA AFIQQSQ 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 582 S HA 0.000 nan 4.470 nan 0.000 0.327 582 S C 0.000 174.603 174.600 0.004 0.000 1.055 582 S CA 0.000 58.203 58.200 0.005 0.000 1.107 582 S CB 0.000 63.202 63.200 0.004 0.000 0.593 583 S N 2.206 117.908 115.700 0.004 0.000 2.584 583 S HA 0.659 5.129 4.470 -0.000 0.000 0.270 583 S C 1.463 176.065 174.600 0.003 0.000 1.346 583 S CA 0.243 58.445 58.200 0.003 0.000 1.018 583 S CB 1.111 64.312 63.200 0.002 0.000 0.899 583 S HN 0.943 nan 8.310 nan 0.000 0.542 584 A N 2.525 125.346 122.820 0.001 0.000 1.927 584 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 584 A C 2.407 179.991 177.584 -0.001 0.000 1.185 584 A CA 2.328 54.365 52.037 0.000 0.000 0.639 584 A CB -1.724 17.275 19.000 -0.002 0.000 0.820 584 A HN 1.415 nan 8.150 nan 0.000 0.451 585 A N -1.562 121.257 122.820 -0.001 0.000 1.898 585 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 585 A C 2.315 179.899 177.584 0.001 0.000 1.181 585 A CA 2.179 54.214 52.037 -0.003 0.000 0.620 585 A CB -1.185 17.814 19.000 -0.002 0.000 0.819 585 A HN 0.437 nan 8.150 nan 0.000 0.442 586 T N -0.099 114.458 114.554 0.004 0.000 2.746 586 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 586 T C 1.785 176.492 174.700 0.011 0.000 1.039 586 T CA 1.710 63.815 62.100 0.008 0.000 1.142 586 T CB -0.232 68.641 68.868 0.008 0.000 0.866 586 T HN 0.636 nan 8.240 nan 0.000 0.444 587 E N 0.539 120.745 120.200 0.011 0.000 2.058 587 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 587 E C 2.488 179.097 176.600 0.015 0.000 0.997 587 E CA 1.562 57.972 56.400 0.016 0.000 0.801 587 E CB -0.219 29.489 29.700 0.014 0.000 0.746 587 E HN 0.375 nan 8.360 nan 0.000 0.450 588 T N 0.834 115.389 114.554 0.002 0.000 2.699 588 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 588 T C 1.779 176.474 174.700 -0.008 0.000 1.036 588 T CA 1.616 63.709 62.100 -0.012 0.000 1.147 588 T CB -0.205 68.651 68.868 -0.019 0.000 0.862 588 T HN 0.085 nan 8.240 nan 0.000 0.446 589 M N 1.296 120.897 119.600 0.002 0.000 2.175 589 M HA 0.022 4.502 4.480 -0.000 0.000 0.264 589 M C 1.946 178.260 176.300 0.024 0.000 1.063 589 M CA 1.477 56.782 55.300 0.007 0.000 1.119 589 M CB -0.410 32.196 32.600 0.010 0.000 1.377 589 M HN 0.196 nan 8.290 nan 0.000 0.415 590 E N -0.531 119.689 120.200 0.033 0.000 2.106 590 E HA -0.163 4.186 4.350 -0.000 0.000 0.192 590 E C 1.742 178.396 176.600 0.089 0.000 0.984 590 E CA 0.990 57.423 56.400 0.055 0.000 0.806 590 E CB -0.204 29.527 29.700 0.052 0.000 0.750 590 E HN 0.520 nan 8.360 nan 0.000 0.458 591 N N 0.576 119.322 118.700 0.076 0.000 2.120 591 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 591 N C 0.868 176.396 175.510 0.029 0.000 1.024 591 N CA 0.417 53.526 53.050 0.098 0.000 0.852 591 N CB -0.238 38.251 38.487 0.003 0.000 1.003 591 N HN -0.060 nan 8.380 nan 0.000 0.424 598 F N 3.552 123.616 119.950 0.190 0.000 2.051 598 F HA 0.121 4.648 4.527 0.000 0.000 0.296 598 F C 2.126 178.050 175.800 0.206 0.000 1.122 598 F CA 1.550 59.664 58.000 0.191 0.000 1.201 598 F CB -0.450 38.714 39.000 0.273 0.000 0.978 598 F HN 0.056 nan 8.300 nan 0.000 0.472 599 L N 0.017 121.321 121.223 0.136 0.000 2.093 599 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 599 L C 2.761 179.708 176.870 0.128 0.000 1.085 599 L CA 1.409 56.304 54.840 0.093 0.000 0.755 599 L CB -1.116 41.113 42.059 0.282 0.000 0.904 599 L HN 0.377 nan 8.230 nan 0.000 0.435 600 S N -1.230 114.578 115.700 0.179 0.000 2.387 600 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 600 S C 1.963 176.522 174.600 -0.068 0.000 1.026 600 S CA 1.501 59.673 58.200 -0.047 0.000 0.972 600 S CB -0.624 62.493 63.200 -0.138 0.000 0.814 600 S HN 0.335 nan 8.310 nan 0.000 0.477 601 T N 3.011 117.535 114.554 -0.049 0.000 2.759 601 T HA 0.055 4.405 4.350 -0.000 0.000 0.269 601 T C 1.693 176.331 174.700 -0.105 0.000 1.042 601 T CA 1.503 63.561 62.100 -0.069 0.000 1.140 601 T CB -0.560 68.281 68.868 -0.046 0.000 0.864 601 T HN 0.313 nan 8.240 nan 0.000 0.455 602 L N 0.199 121.314 121.223 -0.179 0.000 2.042 602 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 602 L C 1.254 178.082 176.870 -0.071 0.000 1.076 602 L CA 0.612 55.361 54.840 -0.151 0.000 0.749 602 L CB -0.480 41.454 42.059 -0.209 0.000 0.893 602 L HN 0.239 nan 8.230 nan 0.000 0.432 606 A N -0.117 122.688 122.820 -0.025 0.000 2.015 606 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 606 A C 1.955 179.530 177.584 -0.015 0.000 1.163 606 A CA 2.124 54.151 52.037 -0.017 0.000 0.646 606 A CB -0.324 18.667 19.000 -0.014 0.000 0.806 606 A HN 0.354 nan 8.150 nan 0.000 0.448 607 S N 0.095 115.783 115.700 -0.020 0.000 2.605 607 S HA 0.018 4.488 4.470 -0.000 0.000 0.217 607 S C 1.737 176.327 174.600 -0.018 0.000 0.958 607 S CA 0.600 58.789 58.200 -0.019 0.000 0.919 607 S CB -0.063 63.121 63.200 -0.026 0.000 0.780 607 S HN 0.825 nan 8.310 nan 0.000 0.507 608 S N 1.294 116.984 115.700 -0.017 0.000 2.522 608 S HA 0.373 4.843 4.470 -0.000 0.000 0.227 608 S C 1.260 175.853 174.600 -0.011 0.000 0.986 608 S CA 0.274 58.465 58.200 -0.015 0.000 0.929 608 S CB -0.498 62.694 63.200 -0.014 0.000 0.769 608 S HN 0.744 nan 8.310 nan 0.000 0.529 612 S N -0.610 115.088 115.700 -0.002 0.000 2.564 612 S HA 0.130 4.600 4.470 -0.000 0.000 0.278 612 S C 0.965 175.564 174.600 -0.002 0.000 1.333 612 S CA 0.723 58.922 58.200 -0.002 0.000 1.048 612 S CB 1.051 64.250 63.200 -0.001 0.000 0.900 612 S HN 0.600 nan 8.310 nan 0.000 0.505 613 T N 1.792 116.345 114.554 -0.002 0.000 2.803 613 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 613 T C 1.579 176.279 174.700 -0.000 0.000 1.052 613 T CA 1.955 64.054 62.100 -0.001 0.000 1.136 613 T CB -0.523 68.345 68.868 -0.001 0.000 0.864 613 T HN 0.875 nan 8.240 nan 0.000 0.467 614 E N -0.426 119.774 120.200 -0.000 0.000 2.072 614 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 614 E C 2.215 178.815 176.600 -0.000 0.000 0.985 614 E CA 1.381 57.781 56.400 0.000 0.000 0.801 614 E CB -0.085 29.615 29.700 0.000 0.000 0.750 614 E HN 0.354 nan 8.360 nan 0.000 0.452 615 T N 0.576 115.128 114.554 -0.002 0.000 2.684 615 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 615 T C 1.841 176.539 174.700 -0.003 0.000 1.036 615 T CA 1.517 63.614 62.100 -0.004 0.000 1.148 615 T CB -0.421 68.445 68.868 -0.004 0.000 0.863 615 T HN 0.362 nan 8.240 nan 0.000 0.436 616 A N 1.295 124.113 122.820 -0.002 0.000 1.908 616 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 616 A C 2.593 180.180 177.584 0.004 0.000 1.181 616 A CA 1.999 54.035 52.037 -0.001 0.000 0.627 616 A CB -1.033 17.965 19.000 -0.003 0.000 0.818 616 A HN 0.533 nan 8.150 nan 0.000 0.445 617 A N -0.268 122.555 122.820 0.005 0.000 1.968 617 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 617 A C 1.892 179.484 177.584 0.014 0.000 1.169 617 A CA 1.560 53.603 52.037 0.010 0.000 0.638 617 A CB -0.455 18.550 19.000 0.008 0.000 0.812 617 A HN 0.540 nan 8.150 nan 0.000 0.446 618 N N 0.024 118.728 118.700 0.008 0.000 2.250 618 N HA -0.004 4.736 4.740 -0.000 0.000 0.181 618 N C 0.939 176.456 175.510 0.011 0.000 1.017 618 N CA 0.691 53.745 53.050 0.007 0.000 0.866 618 N CB -0.477 38.008 38.487 -0.004 0.000 0.985 618 N HN 0.264 nan 8.380 nan 0.000 0.429 622 L N 0.590 121.883 121.223 0.116 0.000 2.012 622 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 622 L C 2.132 179.218 176.870 0.359 0.000 1.073 622 L CA 1.760 56.732 54.840 0.220 0.000 0.748 622 L CB -0.561 41.577 42.059 0.130 0.000 0.891 622 L HN 0.064 nan 8.230 nan 0.000 0.431 623 V N -0.618 119.490 119.914 0.323 0.000 2.287 623 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 623 V C 2.479 178.634 176.094 0.102 0.000 1.053 623 V CA 1.815 64.253 62.300 0.230 0.000 1.027 623 V CB -0.558 31.401 31.823 0.226 0.000 0.646 623 V HN 0.492 nan 8.190 nan 0.000 0.447 624 Q N -0.099 119.765 119.800 0.106 0.000 2.050 624 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 624 Q C 2.158 178.178 176.000 0.033 0.000 0.980 624 Q CA 2.041 57.882 55.803 0.064 0.000 0.840 624 Q CB -0.322 28.454 28.738 0.064 0.000 0.898 624 Q HN 0.749 nan 8.270 nan 0.000 0.424 625 N N 0.256 118.988 118.700 0.054 0.000 2.205 625 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 625 N C 1.740 177.253 175.510 0.006 0.000 1.015 625 N CA 0.524 53.597 53.050 0.037 0.000 0.862 625 N CB -0.044 38.481 38.487 0.064 0.000 0.986 625 N HN 0.088 nan 8.380 nan 0.000 0.429 626 L N 1.312 122.527 121.223 -0.014 0.000 2.005 626 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 626 L C 1.904 178.687 176.870 -0.145 0.000 1.072 626 L CA 1.356 56.117 54.840 -0.131 0.000 0.744 626 L CB -0.472 41.346 42.059 -0.402 0.000 0.895 626 L HN 0.159 nan 8.230 nan 0.000 0.433 627 L N -0.487 120.649 121.223 -0.145 0.000 2.127 627 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 627 L C 1.486 178.292 176.870 -0.106 0.000 1.089 627 L CA 1.138 55.883 54.840 -0.159 0.000 0.757 627 L CB -0.623 41.325 42.059 -0.184 0.000 0.899 627 L HN 0.333 nan 8.230 nan 0.000 0.434 628 D N 0.017 120.379 120.400 -0.064 0.000 2.349 628 D HA 0.159 4.799 4.640 -0.000 0.000 0.224 628 D C 1.155 177.430 176.300 -0.042 0.000 1.029 628 D CA 0.870 54.844 54.000 -0.043 0.000 0.879 628 D CB 0.075 40.864 40.800 -0.019 0.000 0.906 628 D HN 0.344 nan 8.370 nan 0.000 0.528 632 E N 1.502 121.718 120.200 0.026 0.000 2.259 632 E HA 0.628 4.978 4.350 -0.000 0.000 0.257 632 E C 0.780 177.406 176.600 0.043 0.000 0.998 632 E CA -0.184 56.220 56.400 0.007 0.000 0.866 632 E CB 1.770 31.470 29.700 -0.001 0.000 1.220 632 E HN 0.755 nan 8.360 nan 0.000 0.415 633 A N 0.927 123.756 122.820 0.015 0.000 1.883 633 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 633 A C 1.743 179.397 177.584 0.116 0.000 1.186 633 A CA 1.999 54.067 52.037 0.052 0.000 0.624 633 A CB -0.492 18.509 19.000 0.001 0.000 0.822 633 A HN 0.534 nan 8.150 nan 0.000 0.444 634 E N -0.129 120.110 120.200 0.066 0.000 2.110 634 E HA -0.156 4.193 4.350 -0.000 0.000 0.193 634 E C 1.693 178.318 176.600 0.043 0.000 0.988 634 E CA 1.387 57.819 56.400 0.052 0.000 0.804 634 E CB -0.274 29.448 29.700 0.036 0.000 0.745 634 E HN 0.740 nan 8.360 nan 0.000 0.458 635 D N -0.694 119.741 120.400 0.058 0.000 2.194 635 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 635 D C 1.598 177.926 176.300 0.046 0.000 0.964 635 D CA 0.399 54.423 54.000 0.040 0.000 0.846 635 D CB -0.129 40.697 40.800 0.043 0.000 0.962 635 D HN 0.184 nan 8.370 nan 0.000 0.490 636 F N 1.063 120.984 119.950 -0.047 0.000 2.102 636 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 636 F C 2.347 178.076 175.800 -0.119 0.000 1.105 636 F CA 2.547 60.517 58.000 -0.050 0.000 1.239 636 F CB -0.864 38.127 39.000 -0.016 0.000 0.991 636 F HN 0.060 nan 8.300 nan 0.000 0.474 637 T N -2.424 112.057 114.554 -0.122 0.000 2.821 637 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 637 T C 2.127 176.335 174.700 -0.821 0.000 1.046 637 T CA 1.404 63.187 62.100 -0.529 0.000 1.139 637 T CB -0.969 67.699 68.868 -0.332 0.000 0.871 637 T HN 0.291 nan 8.240 nan 0.000 0.454 638 S N 1.661 117.141 115.700 -0.366 0.000 2.370 638 S HA -0.075 4.395 4.470 -0.000 0.000 0.226 638 S C 2.258 176.761 174.600 -0.162 0.000 1.033 638 S CA 1.201 59.300 58.200 -0.169 0.000 1.011 638 S CB -0.320 62.858 63.200 -0.037 0.000 0.852 638 S HN 0.552 nan 8.310 nan 0.000 0.457 639 R N 0.165 120.543 120.500 -0.203 0.000 2.148 639 R HA 0.083 4.423 4.340 -0.000 0.000 0.223 639 R C 2.271 178.440 176.300 -0.218 0.000 1.088 639 R CA 0.651 56.653 56.100 -0.164 0.000 0.985 639 R CB -0.387 29.830 30.300 -0.139 0.000 0.880 639 R HN 0.275 nan 8.270 nan 0.000 0.451 640 L N -0.070 120.907 121.223 -0.410 0.000 2.027 640 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 640 L C 1.702 178.491 176.870 -0.134 0.000 1.074 640 L CA 1.701 56.314 54.840 -0.378 0.000 0.745 640 L CB -0.455 41.216 42.059 -0.647 0.000 0.898 640 L HN 0.029 nan 8.230 nan 0.000 0.433 641 Y N 0.035 120.281 120.300 -0.089 0.000 2.207 641 Y HA -0.231 4.319 4.550 -0.000 0.000 0.287 641 Y C 2.902 178.780 175.900 -0.036 0.000 1.156 641 Y CA 1.608 59.684 58.100 -0.040 0.000 1.182 641 Y CB -0.964 37.483 38.460 -0.022 0.000 0.979 641 Y HN 0.246 nan 8.280 nan 0.000 0.521 642 R N 0.302 120.867 120.500 0.108 0.000 2.081 642 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 642 R C 2.131 178.443 176.300 0.020 0.000 1.131 642 R CA 1.709 57.839 56.100 0.049 0.000 0.960 642 R CB -0.120 30.188 30.300 0.013 0.000 0.856 642 R HN 0.198 nan 8.270 nan 0.000 0.436 643 E N 0.394 120.590 120.200 -0.007 0.000 2.150 643 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 643 E C 1.443 178.042 176.600 -0.001 0.000 0.985 643 E CA 1.158 57.549 56.400 -0.016 0.000 0.814 643 E CB 0.081 29.753 29.700 -0.045 0.000 0.752 643 E HN 0.425 nan 8.360 nan 0.000 0.466 644 L N -0.108 121.124 121.223 0.014 0.000 2.640 644 L HA 0.222 4.562 4.340 -0.000 0.000 0.230 644 L C 0.360 177.250 176.870 0.034 0.000 1.123 644 L CA -0.053 54.800 54.840 0.023 0.000 0.900 644 L CB -0.296 41.784 42.059 0.035 0.000 1.146 644 L HN 0.097 nan 8.230 nan 0.000 0.484 645 N N 1.360 120.083 118.700 0.039 0.000 2.688 645 N HA -0.192 4.548 4.740 -0.000 0.000 0.258 645 N C -0.107 175.424 175.510 0.035 0.000 1.016 645 N CA 0.725 53.796 53.050 0.034 0.000 0.747 645 N CB -0.513 37.984 38.487 0.018 0.000 0.895 645 N HN 0.515 nan 8.380 nan 0.000 0.543 646 S N -1.595 114.146 115.700 0.067 0.000 2.704 646 S HA 0.695 5.165 4.470 -0.000 0.000 0.305 646 S C 0.081 174.645 174.600 -0.060 0.000 1.107 646 S CA -0.425 57.800 58.200 0.042 0.000 0.993 646 S CB 1.859 65.126 63.200 0.111 0.000 1.110 646 S HN 0.422 nan 8.310 nan 0.000 0.534 647 S N 1.668 117.290 115.700 -0.130 0.000 2.586 647 S HA 0.528 4.998 4.470 -0.000 0.000 0.274 647 S C -2.561 171.703 174.600 -0.560 0.000 1.281 647 S CA -1.435 56.606 58.200 -0.265 0.000 1.035 647 S CB -0.188 62.927 63.200 -0.141 0.000 0.962 647 S HN 0.636 nan 8.310 nan 0.000 0.512 648 P HA 0.156 nan 4.420 nan 0.000 0.268 648 P C -1.327 175.790 177.300 -0.304 0.000 1.205 648 P CA -0.031 62.546 63.100 -0.872 0.000 0.771 648 P CB 0.189 31.594 31.700 -0.492 0.000 0.858 649 Q N 3.283 123.033 119.800 -0.083 0.000 2.413 649 Q HA 0.229 4.569 4.340 -0.000 0.000 0.258 649 Q C -1.719 174.312 176.000 0.051 0.000 1.037 649 Q CA -1.692 54.140 55.803 0.047 0.000 0.764 649 Q CB 1.424 30.244 28.738 0.136 0.000 1.217 649 Q HN 0.330 nan 8.270 nan 0.000 0.490 650 P HA -0.173 nan 4.420 nan 0.000 0.219 650 P C 0.075 177.193 177.300 -0.304 0.000 1.146 650 P CA 1.421 64.397 63.100 -0.207 0.000 0.808 650 P CB 0.171 31.649 31.700 -0.370 0.000 0.779 651 Y N -2.130 118.189 120.300 0.032 0.000 2.457 651 Y HA 0.144 4.694 4.550 -0.000 0.000 0.263 651 Y C 1.987 177.921 175.900 0.057 0.000 1.164 651 Y CA -0.313 57.806 58.100 0.032 0.000 1.274 651 Y CB -0.534 37.927 38.460 0.000 0.000 1.097 651 Y HN -0.141 nan 8.280 nan 0.000 0.523 652 L N -0.744 120.568 121.223 0.148 0.000 2.027 652 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 652 L C 2.062 179.023 176.870 0.151 0.000 1.074 652 L CA 1.537 56.452 54.840 0.125 0.000 0.745 652 L CB -0.866 41.265 42.059 0.120 0.000 0.898 652 L HN 0.028 nan 8.230 nan 0.000 0.433 653 V N 1.037 121.024 119.914 0.121 0.000 2.255 653 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 653 V C -0.113 176.023 176.094 0.070 0.000 1.051 653 V CA 2.324 64.675 62.300 0.087 0.000 1.018 653 V CB -1.965 29.899 31.823 0.069 0.000 0.641 653 V HN 0.394 nan 8.190 nan 0.000 0.445 654 P HA -0.179 nan 4.420 nan 0.000 0.218 654 P C 1.705 179.060 177.300 0.091 0.000 1.149 654 P CA 1.386 64.534 63.100 0.081 0.000 0.817 654 P CB -0.186 31.583 31.700 0.114 0.000 0.785 655 F N 0.615 120.564 119.950 -0.001 0.000 2.069 655 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 655 F C 1.290 177.049 175.800 -0.068 0.000 1.113 655 F CA 1.007 58.984 58.000 -0.038 0.000 1.214 655 F CB -1.073 37.884 39.000 -0.072 0.000 0.978 655 F HN -0.266 nan 8.300 nan 0.000 0.474 659 S N 1.067 116.578 115.700 -0.314 0.000 2.475 659 S HA 0.259 4.729 4.470 -0.000 0.000 0.224 659 S C 1.602 176.056 174.600 -0.243 0.000 1.042 659 S CA 0.368 58.369 58.200 -0.331 0.000 0.935 659 S CB 0.122 62.954 63.200 -0.614 0.000 0.801 659 S HN 0.163 nan 8.310 nan 0.000 0.509 660 L N 1.637 122.717 121.223 -0.240 0.000 2.056 660 L HA -0.031 4.308 4.340 -0.000 0.000 0.207 660 L C -0.981 175.797 176.870 -0.153 0.000 1.078 660 L CA 1.223 55.942 54.840 -0.202 0.000 0.749 660 L CB -1.386 40.555 42.059 -0.197 0.000 0.901 660 L HN 0.193 nan 8.230 nan 0.000 0.433 661 P HA -0.190 nan 4.420 nan 0.000 0.215 661 P C 1.408 178.654 177.300 -0.090 0.000 1.153 661 P CA 1.836 64.878 63.100 -0.097 0.000 0.853 661 P CB 0.007 31.658 31.700 -0.081 0.000 0.788 662 A N -0.687 122.077 122.820 -0.093 0.000 1.873 662 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 662 A C 2.150 179.680 177.584 -0.090 0.000 1.186 662 A CA 1.439 53.428 52.037 -0.080 0.000 0.616 662 A CB -1.687 17.270 19.000 -0.072 0.000 0.823 662 A HN 0.166 nan 8.150 nan 0.000 0.442 663 L N -0.189 120.963 121.223 -0.118 0.000 2.083 663 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 663 L C 2.373 179.154 176.870 -0.148 0.000 1.083 663 L CA 1.834 56.593 54.840 -0.135 0.000 0.752 663 L CB -0.499 41.458 42.059 -0.169 0.000 0.899 663 L HN 0.332 nan 8.230 nan 0.000 0.433 664 R N -1.156 119.259 120.500 -0.141 0.000 2.096 664 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 664 R C 2.176 178.419 176.300 -0.094 0.000 1.127 664 R CA 1.262 57.284 56.100 -0.130 0.000 0.968 664 R CB -0.194 30.037 30.300 -0.115 0.000 0.861 664 R HN 0.478 nan 8.270 nan 0.000 0.440 665 Q N 0.209 119.963 119.800 -0.078 0.000 2.245 665 Q HA -0.018 4.322 4.340 -0.000 0.000 0.201 665 Q C 1.873 177.843 176.000 -0.050 0.000 0.955 665 Q CA 0.914 56.684 55.803 -0.056 0.000 0.870 665 Q CB 0.245 28.954 28.738 -0.048 0.000 0.945 665 Q HN 0.392 nan 8.270 nan 0.000 0.461 666 L N 0.007 121.194 121.223 -0.059 0.000 2.599 666 L HA 0.042 4.382 4.340 -0.000 0.000 0.230 666 L C 0.204 177.047 176.870 -0.046 0.000 1.141 666 L CA 0.521 55.333 54.840 -0.046 0.000 0.877 666 L CB 0.378 42.412 42.059 -0.042 0.000 1.009 666 L HN -0.096 nan 8.230 nan 0.000 0.447 667 T N 0.180 114.692 114.554 -0.071 0.000 3.317 667 T HA 0.211 4.561 4.350 -0.000 0.000 0.361 667 T C -1.760 172.905 174.700 -0.058 0.000 1.499 667 T CA -0.684 61.367 62.100 -0.083 0.000 1.529 667 T CB 1.243 69.986 68.868 -0.208 0.000 0.997 667 T HN -0.024 nan 8.240 nan 0.000 0.624 668 P HA 0.111 nan 4.420 nan 0.000 0.227 668 P C 0.063 177.359 177.300 -0.006 0.000 1.161 668 P CA 0.734 63.823 63.100 -0.018 0.000 0.788 668 P CB 0.390 32.084 31.700 -0.009 0.000 0.822 669 D N -0.043 120.364 120.400 0.012 0.000 2.464 669 D HA 0.141 4.781 4.640 -0.000 0.000 0.243 669 D C 1.191 177.526 176.300 0.059 0.000 1.104 669 D CA -0.335 53.683 54.000 0.030 0.000 0.883 669 D CB 0.929 41.752 40.800 0.038 0.000 1.050 669 D HN -0.105 nan 8.370 nan 0.000 0.524 670 S N 2.301 118.027 115.700 0.043 0.000 2.382 670 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 670 S C 2.088 176.767 174.600 0.133 0.000 1.027 670 S CA 0.803 59.049 58.200 0.076 0.000 0.991 670 S CB -0.206 63.011 63.200 0.028 0.000 0.823 670 S HN 0.396 nan 8.310 nan 0.000 0.469 671 A N 2.297 125.167 122.820 0.084 0.000 1.908 671 A HA 0.226 4.546 4.320 -0.000 0.000 0.218 671 A C 2.543 180.172 177.584 0.075 0.000 1.181 671 A CA 1.862 53.942 52.037 0.072 0.000 0.627 671 A CB -1.481 17.546 19.000 0.044 0.000 0.818 671 A HN 0.857 nan 8.150 nan 0.000 0.445 672 A N -1.365 121.503 122.820 0.080 0.000 1.930 672 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 672 A C 2.016 179.656 177.584 0.094 0.000 1.175 672 A CA 1.523 53.602 52.037 0.070 0.000 0.627 672 A CB -0.686 18.354 19.000 0.066 0.000 0.815 672 A HN 0.681 nan 8.150 nan 0.000 0.443 673 F N 1.002 120.952 119.950 -0.001 0.000 2.095 673 F HA -0.196 4.331 4.527 0.000 0.000 0.298 673 F C 1.931 177.731 175.800 0.001 0.000 1.104 673 F CA 1.562 59.562 58.000 -0.000 0.000 1.232 673 F CB -0.103 38.896 39.000 -0.002 0.000 0.987 673 F HN 0.147 nan 8.300 nan 0.000 0.475 674 I N 0.481 121.085 120.570 0.057 0.000 2.179 674 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 674 I C 2.416 178.471 176.117 -0.104 0.000 1.088 674 I CA 1.560 62.836 61.300 -0.039 0.000 1.357 674 I CB -1.749 36.283 38.000 0.055 0.000 1.051 674 I HN 0.277 nan 8.210 nan 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1.022 678 Q CB 0.000 28.701 28.738 -0.062 0.000 1.108 678 Q HN 0.000 nan 8.270 nan 0.000 0.481