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 2qqp_1_F DATA FIRST_RESID 557 DATA SEQUENCE FAGTVSALAS IGLGLLGKSS ATPSVIKGIA QQAVGAVQAN PGILEGAVKA DATA SEQUENCE IGSVGARLVG SIKARRA 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 557 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 557 F C 0.000 175.800 175.800 -0.000 0.000 0.967 557 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 557 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 558 A N 3.916 126.513 122.820 -0.372 0.000 2.550 558 A HA 0.353 4.673 4.320 0.000 0.000 0.273 558 A C 1.529 178.821 177.584 -0.486 0.000 1.017 558 A CA 1.586 53.404 52.037 -0.365 0.000 0.910 558 A CB -1.190 17.623 19.000 -0.312 0.000 0.891 558 A HN 2.509 nan 8.150 nan 0.000 0.507 559 G N 2.723 111.379 108.800 -0.240 0.000 2.225 559 G HA2 -0.242 3.718 3.960 0.000 0.000 0.264 559 G HA3 -0.242 3.718 3.960 0.000 0.000 0.264 559 G C 0.693 175.542 174.900 -0.085 0.000 1.060 559 G CA 0.781 45.785 45.100 -0.160 0.000 0.833 559 G HN 1.362 nan 8.290 nan 0.000 0.498 560 T N -0.571 114.002 114.554 0.032 0.000 2.849 560 T HA -0.089 4.261 4.350 0.000 0.000 0.270 560 T C 2.579 177.372 174.700 0.156 0.000 1.066 560 T CA 1.556 63.834 62.100 0.298 0.000 1.130 560 T CB -0.009 69.037 68.868 0.298 0.000 0.864 560 T HN 0.440 nan 8.240 nan 0.000 0.481 561 V N 2.592 122.550 119.914 0.073 0.000 2.221 561 V HA -0.197 3.923 4.120 0.000 0.000 0.240 561 V C 2.855 178.975 176.094 0.043 0.000 1.041 561 V CA 2.031 64.360 62.300 0.048 0.000 0.991 561 V CB -1.390 30.447 31.823 0.023 0.000 0.634 561 V HN 0.638 nan 8.190 nan 0.000 0.450 562 S N 1.632 117.346 115.700 0.023 0.000 2.392 562 S HA -0.264 4.206 4.470 0.000 0.000 0.232 562 S C 2.070 176.694 174.600 0.039 0.000 1.041 562 S CA 1.693 59.904 58.200 0.018 0.000 1.026 562 S CB -0.899 62.300 63.200 -0.002 0.000 0.845 562 S HN 0.686 nan 8.310 nan 0.000 0.465 563 A N 2.324 125.185 122.820 0.069 0.000 1.883 563 A HA 0.051 4.371 4.320 0.000 0.000 0.217 563 A C 2.255 179.894 177.584 0.092 0.000 1.186 563 A CA 1.514 53.622 52.037 0.118 0.000 0.624 563 A CB -0.931 18.231 19.000 0.270 0.000 0.822 563 A HN 0.574 nan 8.150 nan 0.000 0.444 564 L N -0.593 120.681 121.223 0.086 0.000 1.955 564 L HA -0.186 4.154 4.340 0.000 0.000 0.213 564 L C 2.807 179.701 176.870 0.039 0.000 1.072 564 L CA 2.008 56.882 54.840 0.056 0.000 0.755 564 L CB -0.684 41.405 42.059 0.051 0.000 0.888 564 L HN 0.396 nan 8.230 nan 0.000 0.432 565 A N -0.712 122.129 122.820 0.034 0.000 1.948 565 A HA -0.284 4.036 4.320 0.000 0.000 0.220 565 A C 2.473 180.071 177.584 0.023 0.000 1.177 565 A CA 2.143 54.194 52.037 0.023 0.000 0.636 565 A CB -1.052 17.959 19.000 0.019 0.000 0.815 565 A HN 0.645 nan 8.150 nan 0.000 0.449 566 S N -0.298 115.419 115.700 0.029 0.000 2.359 566 S HA -0.232 4.238 4.470 0.000 0.000 0.223 566 S C 1.967 176.582 174.600 0.025 0.000 1.039 566 S CA 1.886 60.102 58.200 0.027 0.000 1.042 566 S CB -0.579 62.643 63.200 0.037 0.000 0.915 566 S HN 0.829 nan 8.310 nan 0.000 0.439 567 I N 1.844 122.431 120.570 0.029 0.000 2.127 567 I HA -0.022 4.148 4.170 0.000 0.000 0.241 567 I C 2.306 178.432 176.117 0.016 0.000 1.075 567 I CA 2.357 63.670 61.300 0.022 0.000 1.334 567 I CB -1.391 36.622 38.000 0.021 0.000 1.040 567 I HN 0.305 nan 8.210 nan 0.000 0.405 568 G N 1.366 110.175 108.800 0.015 0.000 2.469 568 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 568 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 568 G C 1.682 176.588 174.900 0.010 0.000 1.150 568 G CA 1.038 46.145 45.100 0.011 0.000 0.763 568 G HN 0.506 nan 8.290 nan 0.000 0.561 569 L N 1.700 122.930 121.223 0.011 0.000 2.042 569 L HA -0.017 4.323 4.340 0.000 0.000 0.210 569 L C 2.736 179.611 176.870 0.009 0.000 1.076 569 L CA 2.586 57.431 54.840 0.009 0.000 0.749 569 L CB -1.516 40.549 42.059 0.010 0.000 0.893 569 L HN 0.277 nan 8.230 nan 0.000 0.432 570 G N 0.647 109.453 108.800 0.011 0.000 2.553 570 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 570 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 570 G C 1.672 176.576 174.900 0.007 0.000 1.195 570 G CA 1.384 46.490 45.100 0.010 0.000 0.779 570 G HN 0.482 nan 8.290 nan 0.000 0.577 571 L N -0.013 121.214 121.223 0.007 0.000 2.013 571 L HA -0.117 4.223 4.340 0.000 0.000 0.212 571 L C 2.742 179.615 176.870 0.005 0.000 1.073 571 L CA 1.122 55.965 54.840 0.005 0.000 0.753 571 L CB -0.929 41.133 42.059 0.005 0.000 0.890 571 L HN 0.266 nan 8.230 nan 0.000 0.432 572 L N 1.170 122.396 121.223 0.005 0.000 2.189 572 L HA -0.110 4.230 4.340 0.000 0.000 0.214 572 L C 2.297 179.170 176.870 0.004 0.000 1.097 572 L CA 1.995 56.838 54.840 0.005 0.000 0.764 572 L CB -1.310 40.752 42.059 0.005 0.000 0.900 572 L HN 0.176 nan 8.230 nan 0.000 0.436 573 G N 0.502 109.305 108.800 0.005 0.000 2.599 573 G HA2 -0.382 3.578 3.960 0.000 0.000 0.219 573 G HA3 -0.382 3.578 3.960 0.000 0.000 0.219 573 G C 1.526 176.428 174.900 0.004 0.000 1.193 573 G CA 1.479 46.582 45.100 0.005 0.000 0.778 573 G HN 0.605 nan 8.290 nan 0.000 0.589 574 K N 0.249 120.651 120.400 0.004 0.000 2.029 574 K HA 0.067 4.387 4.320 0.000 0.000 0.205 574 K C 1.681 178.283 176.600 0.003 0.000 1.042 574 K CA 0.793 57.081 56.287 0.003 0.000 0.949 574 K CB -1.044 31.458 32.500 0.003 0.000 0.740 574 K HN 0.224 nan 8.250 nan 0.000 0.442 575 S N 3.135 118.837 115.700 0.003 0.000 2.998 575 S HA -0.051 4.419 4.470 0.000 0.000 0.348 575 S C 0.138 174.740 174.600 0.002 0.000 1.210 575 S CA -0.067 58.135 58.200 0.002 0.000 1.118 575 S CB -0.582 62.620 63.200 0.003 0.000 0.832 575 S HN 0.395 nan 8.310 nan 0.000 0.516 576 S N 4.824 120.525 115.700 0.002 0.000 2.589 576 S HA 0.263 4.733 4.470 0.000 0.000 0.306 576 S C 0.654 175.255 174.600 0.002 0.000 1.221 576 S CA -0.316 57.885 58.200 0.002 0.000 1.159 576 S CB 0.120 63.321 63.200 0.002 0.000 0.990 576 S HN 1.299 nan 8.310 nan 0.000 0.514 577 A N 4.714 127.536 122.820 0.002 0.000 3.093 577 A HA 0.294 4.614 4.320 0.000 0.000 0.287 577 A C 0.751 178.336 177.584 0.002 0.000 1.952 577 A CA -0.212 51.826 52.037 0.002 0.000 1.421 577 A CB -1.176 17.826 19.000 0.002 0.000 0.943 577 A HN 0.798 nan 8.150 nan 0.000 0.599 578 T N 4.694 119.249 114.554 0.002 0.000 2.767 578 T HA 0.381 4.731 4.350 0.000 0.000 0.288 578 T C -1.401 173.300 174.700 0.002 0.000 0.963 578 T CA -1.169 60.932 62.100 0.002 0.000 1.019 578 T CB 1.400 70.269 68.868 0.001 0.000 0.923 578 T HN 0.407 nan 8.240 nan 0.000 0.468 579 P HA -0.185 nan 4.420 nan 0.000 0.218 579 P C 1.463 178.764 177.300 0.002 0.000 1.150 579 P CA 1.167 64.268 63.100 0.002 0.000 0.841 579 P CB 0.144 31.845 31.700 0.002 0.000 0.784 580 S N -0.258 115.443 115.700 0.002 0.000 2.348 580 S HA -0.092 4.378 4.470 0.000 0.000 0.221 580 S C 2.152 176.753 174.600 0.002 0.000 1.033 580 S CA 1.500 59.701 58.200 0.001 0.000 1.010 580 S CB -1.137 62.064 63.200 0.001 0.000 0.891 580 S HN 0.007 nan 8.310 nan 0.000 0.442 581 V N 2.950 122.865 119.914 0.002 0.000 2.261 581 V HA -0.166 3.954 4.120 0.000 0.000 0.246 581 V C 2.249 178.344 176.094 0.002 0.000 1.047 581 V CA 1.254 63.556 62.300 0.002 0.000 1.015 581 V CB -0.844 30.980 31.823 0.002 0.000 0.642 581 V HN 0.396 nan 8.190 nan 0.000 0.446 582 I N 0.351 120.923 120.570 0.002 0.000 2.143 582 I HA -0.355 3.815 4.170 0.000 0.000 0.245 582 I C 2.408 178.527 176.117 0.003 0.000 1.068 582 I CA 2.109 63.411 61.300 0.003 0.000 1.326 582 I CB -1.343 36.659 38.000 0.003 0.000 1.028 582 I HN 0.448 nan 8.210 nan 0.000 0.412 583 K N 0.877 121.279 120.400 0.003 0.000 1.977 583 K HA -0.210 4.110 4.320 0.000 0.000 0.218 583 K C 2.224 178.825 176.600 0.003 0.000 1.051 583 K CA 2.197 58.485 56.287 0.003 0.000 0.953 583 K CB -0.710 31.792 32.500 0.002 0.000 0.727 583 K HN 0.351 nan 8.250 nan 0.000 0.445 584 G N 1.692 110.493 108.800 0.002 0.000 2.574 584 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 584 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 584 G C 1.594 176.496 174.900 0.003 0.000 1.173 584 G CA 1.622 46.723 45.100 0.002 0.000 0.772 584 G HN 0.404 nan 8.290 nan 0.000 0.585 585 I N 1.452 122.024 120.570 0.003 0.000 2.151 585 I HA -0.253 3.917 4.170 0.000 0.000 0.243 585 I C 3.333 179.453 176.117 0.004 0.000 1.080 585 I CA 1.146 62.448 61.300 0.004 0.000 1.339 585 I CB -0.465 37.538 38.000 0.004 0.000 1.039 585 I HN 0.288 nan 8.210 nan 0.000 0.409 586 A N 0.717 123.540 122.820 0.005 0.000 1.841 586 A HA -0.272 4.048 4.320 0.000 0.000 0.216 586 A C 2.264 179.851 177.584 0.005 0.000 1.199 586 A CA 1.830 53.871 52.037 0.005 0.000 0.621 586 A CB -0.932 18.071 19.000 0.005 0.000 0.835 586 A HN 0.499 nan 8.150 nan 0.000 0.445 587 Q N -0.832 118.970 119.800 0.004 0.000 2.156 587 Q HA -0.356 3.984 4.340 0.000 0.000 0.211 587 Q C 2.285 178.287 176.000 0.003 0.000 0.995 587 Q CA 2.169 57.974 55.803 0.003 0.000 0.877 587 Q CB -0.372 28.367 28.738 0.002 0.000 0.920 587 Q HN 0.854 nan 8.270 nan 0.000 0.416 588 Q N 0.144 119.946 119.800 0.003 0.000 1.967 588 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 588 Q C 2.226 178.228 176.000 0.003 0.000 0.985 588 Q CA 1.406 57.211 55.803 0.002 0.000 0.839 588 Q CB -0.247 28.492 28.738 0.002 0.000 0.906 588 Q HN 0.420 nan 8.270 nan 0.000 0.423 589 A N 0.001 122.825 122.820 0.005 0.000 1.940 589 A HA -0.249 4.071 4.320 0.000 0.000 0.221 589 A C 2.248 179.837 177.584 0.009 0.000 1.190 589 A CA 2.001 54.043 52.037 0.008 0.000 0.647 589 A CB -1.190 17.817 19.000 0.010 0.000 0.821 589 A HN 0.363 nan 8.150 nan 0.000 0.457 590 V N -1.461 118.457 119.914 0.008 0.000 2.407 590 V HA 0.056 4.176 4.120 0.000 0.000 0.248 590 V C 2.040 178.137 176.094 0.005 0.000 1.055 590 V CA 2.241 64.545 62.300 0.008 0.000 1.049 590 V CB -0.544 31.284 31.823 0.007 0.000 0.662 590 V HN 1.369 nan 8.190 nan 0.000 0.455 591 G N -2.160 106.642 108.800 0.002 0.000 2.192 591 G HA2 -0.140 3.820 3.960 0.000 0.000 0.193 591 G HA3 -0.140 3.820 3.960 0.000 0.000 0.193 591 G C 0.877 175.776 174.900 -0.001 0.000 0.999 591 G CA 0.418 45.517 45.100 -0.001 0.000 0.659 591 G HN 0.760 nan 8.290 nan 0.000 0.503 592 A N -0.835 121.985 122.820 0.000 0.000 1.902 592 A HA 0.538 4.858 4.320 0.000 0.000 0.217 592 A C 1.183 178.767 177.584 -0.001 0.000 1.181 592 A CA 2.160 54.197 52.037 0.000 0.000 0.623 592 A CB 0.095 19.096 19.000 0.001 0.000 0.818 592 A HN 1.244 nan 8.150 nan 0.000 0.443 593 V N -2.436 117.478 119.914 -0.000 0.000 3.087 593 V HA 0.435 4.555 4.120 0.000 0.000 0.306 593 V C 0.017 176.111 176.094 -0.001 0.000 1.187 593 V CA -0.325 61.975 62.300 -0.001 0.000 0.999 593 V CB 1.526 33.349 31.823 -0.000 0.000 1.049 593 V HN 0.508 nan 8.190 nan 0.000 0.431 594 Q N 0.173 119.973 119.800 -0.002 0.000 2.475 594 Q HA -0.212 4.128 4.340 0.000 0.000 0.280 594 Q C -0.039 175.959 176.000 -0.003 0.000 1.234 594 Q CA 0.895 56.697 55.803 -0.002 0.000 0.873 594 Q CB -0.798 27.939 28.738 -0.001 0.000 1.256 594 Q HN 1.258 nan 8.270 nan 0.000 0.475 595 A N 0.458 123.276 122.820 -0.004 0.000 2.294 595 A HA 0.752 5.072 4.320 0.000 0.000 0.330 595 A C 0.154 177.734 177.584 -0.007 0.000 1.133 595 A CA 0.090 52.124 52.037 -0.005 0.000 0.836 595 A CB 0.827 19.823 19.000 -0.006 0.000 1.190 595 A HN 0.588 nan 8.150 nan 0.000 0.492 596 N N -0.298 118.397 118.700 -0.009 0.000 3.455 596 N HA 0.541 5.281 4.740 0.000 0.000 0.358 596 N C -2.695 172.806 175.510 -0.014 0.000 1.580 596 N CA -1.303 51.741 53.050 -0.010 0.000 0.692 596 N CB -0.229 38.253 38.487 -0.008 0.000 1.978 596 N HN 0.114 nan 8.380 nan 0.000 0.651 597 P HA 0.070 nan 4.420 nan 0.000 0.229 597 P C 0.356 177.640 177.300 -0.026 0.000 1.150 597 P CA 0.999 64.086 63.100 -0.022 0.000 0.765 597 P CB -0.379 31.308 31.700 -0.021 0.000 0.783 598 G N 0.332 109.120 108.800 -0.019 0.000 2.909 598 G HA2 0.274 4.234 3.960 0.000 0.000 0.269 598 G HA3 0.274 4.234 3.960 0.000 0.000 0.269 598 G C -0.094 174.792 174.900 -0.023 0.000 0.726 598 G CA 0.207 45.296 45.100 -0.018 0.000 2.082 598 G HN 0.236 nan 8.290 nan 0.000 0.588 599 I N -0.246 120.302 120.570 -0.037 0.000 2.882 599 I HA 0.447 4.617 4.170 0.000 0.000 0.298 599 I C -0.889 175.182 176.117 -0.077 0.000 1.462 599 I CA -0.758 60.514 61.300 -0.046 0.000 1.000 599 I CB 2.409 40.389 38.000 -0.034 0.000 1.340 599 I HN 0.070 nan 8.210 nan 0.000 0.462 600 L N 4.535 125.699 121.223 -0.098 0.000 2.724 600 L HA 0.493 4.833 4.340 0.000 0.000 0.258 600 L C -1.357 175.431 176.870 -0.137 0.000 0.967 600 L CA -0.623 54.126 54.840 -0.153 0.000 0.891 600 L CB 2.349 44.247 42.059 -0.268 0.000 1.456 600 L HN 0.618 nan 8.230 nan 0.000 0.416 601 E N 0.601 120.723 120.200 -0.131 0.000 2.421 601 E HA 0.323 4.673 4.350 0.000 0.000 0.265 601 E C 0.084 176.647 176.600 -0.061 0.000 0.990 601 E CA -0.598 55.756 56.400 -0.077 0.000 0.874 601 E CB 0.540 30.215 29.700 -0.043 0.000 1.646 601 E HN 0.577 nan 8.360 nan 0.000 0.451 602 G N 0.452 109.242 108.800 -0.017 0.000 2.711 602 G HA2 0.108 4.068 3.960 0.000 0.000 0.301 602 G HA3 0.108 4.068 3.960 0.000 0.000 0.301 602 G C 0.765 175.664 174.900 -0.001 0.000 0.524 602 G CA 0.664 45.767 45.100 0.005 0.000 1.327 602 G HN 0.647 nan 8.290 nan 0.000 0.244 603 A N 2.719 125.545 122.820 0.010 0.000 2.021 603 A HA 0.321 4.641 4.320 0.000 0.000 0.216 603 A C 1.769 179.371 177.584 0.031 0.000 1.163 603 A CA 1.143 53.187 52.037 0.011 0.000 0.676 603 A CB -0.191 18.821 19.000 0.021 0.000 0.818 603 A HN 1.505 nan 8.150 nan 0.000 0.453 604 V N -1.324 118.617 119.914 0.045 0.000 3.697 604 V HA 0.467 4.587 4.120 0.000 0.000 0.285 604 V C -0.274 175.834 176.094 0.024 0.000 1.041 604 V CA -0.442 61.881 62.300 0.038 0.000 1.045 604 V CB 0.693 32.541 31.823 0.043 0.000 1.227 604 V HN 0.546 nan 8.190 nan 0.000 0.448 605 K N 0.910 121.322 120.400 0.020 0.000 2.477 605 K HA 0.759 5.079 4.320 0.000 0.000 0.255 605 K C -0.709 175.899 176.600 0.012 0.000 0.952 605 K CA -0.266 56.029 56.287 0.014 0.000 0.826 605 K CB 1.758 34.265 32.500 0.011 0.000 1.331 605 K HN 1.289 nan 8.250 nan 0.000 0.437 606 A N 3.038 125.864 122.820 0.010 0.000 2.409 606 A HA 0.272 4.592 4.320 0.000 0.000 0.267 606 A C 1.388 178.976 177.584 0.007 0.000 1.127 606 A CA -0.723 51.319 52.037 0.008 0.000 0.795 606 A CB -0.233 18.771 19.000 0.007 0.000 1.061 606 A HN 0.665 nan 8.150 nan 0.000 0.502 607 I N 3.430 124.005 120.570 0.007 0.000 2.300 607 I HA -0.270 3.900 4.170 0.000 0.000 0.252 607 I C 2.493 178.613 176.117 0.005 0.000 1.119 607 I CA 1.757 63.061 61.300 0.006 0.000 1.384 607 I CB -2.170 35.833 38.000 0.006 0.000 1.062 607 I HN 0.790 nan 8.210 nan 0.000 0.426 608 G N 0.424 109.227 108.800 0.005 0.000 2.766 608 G HA2 -0.407 3.553 3.960 0.000 0.000 0.222 608 G HA3 -0.407 3.553 3.960 0.000 0.000 0.222 608 G C 1.856 176.758 174.900 0.004 0.000 1.225 608 G CA 1.738 46.840 45.100 0.004 0.000 0.784 608 G HN 0.467 nan 8.290 nan 0.000 0.631 609 S N -0.767 114.935 115.700 0.004 0.000 2.446 609 S HA 0.024 4.494 4.470 0.000 0.000 0.225 609 S C 2.554 177.156 174.600 0.004 0.000 1.016 609 S CA 1.167 59.369 58.200 0.003 0.000 0.943 609 S CB -0.213 62.989 63.200 0.003 0.000 0.786 609 S HN 0.220 nan 8.310 nan 0.000 0.508 610 V N 1.885 121.802 119.914 0.005 0.000 2.231 610 V HA -0.112 4.008 4.120 0.000 0.000 0.248 610 V C 2.789 178.886 176.094 0.005 0.000 1.054 610 V CA 2.077 64.380 62.300 0.006 0.000 1.015 610 V CB -1.807 30.021 31.823 0.007 0.000 0.638 610 V HN 0.564 nan 8.190 nan 0.000 0.444 611 G N -0.221 108.582 108.800 0.004 0.000 2.511 611 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 611 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 611 G C 1.812 176.714 174.900 0.003 0.000 1.218 611 G CA 1.552 46.654 45.100 0.004 0.000 0.788 611 G HN 0.692 nan 8.290 nan 0.000 0.560 612 A N 0.728 123.550 122.820 0.003 0.000 1.927 612 A HA -0.195 4.125 4.320 0.000 0.000 0.220 612 A C 2.327 179.913 177.584 0.002 0.000 1.185 612 A CA 2.309 54.348 52.037 0.002 0.000 0.639 612 A CB -0.598 18.403 19.000 0.002 0.000 0.820 612 A HN 0.441 nan 8.150 nan 0.000 0.451 613 R N -0.471 120.031 120.500 0.003 0.000 2.096 613 R HA -0.089 4.251 4.340 0.000 0.000 0.229 613 R C 2.035 178.336 176.300 0.003 0.000 1.134 613 R CA 1.846 57.947 56.100 0.003 0.000 0.917 613 R CB -0.619 29.683 30.300 0.003 0.000 0.832 613 R HN 0.489 nan 8.270 nan 0.000 0.430 614 L N 1.179 122.403 121.223 0.003 0.000 2.450 614 L HA -0.158 4.182 4.340 0.000 0.000 0.225 614 L C 2.145 179.017 176.870 0.002 0.000 1.145 614 L CA 0.668 55.510 54.840 0.003 0.000 0.801 614 L CB 0.020 42.081 42.059 0.003 0.000 0.924 614 L HN 0.229 nan 8.230 nan 0.000 0.447 615 V N -1.100 118.815 119.914 0.002 0.000 2.446 615 V HA -0.064 4.056 4.120 0.000 0.000 0.244 615 V C 2.544 178.639 176.094 0.002 0.000 1.039 615 V CA 1.548 63.849 62.300 0.002 0.000 1.045 615 V CB -0.749 31.075 31.823 0.002 0.000 0.681 615 V HN 0.521 nan 8.190 nan 0.000 0.459 616 G N 0.631 109.432 108.800 0.002 0.000 2.422 616 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 616 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 616 G C 1.905 176.805 174.900 0.002 0.000 1.146 616 G CA 1.519 46.620 45.100 0.002 0.000 0.769 616 G HN 0.620 nan 8.290 nan 0.000 0.547 617 S N 0.679 116.380 115.700 0.002 0.000 2.357 617 S HA -0.073 4.397 4.470 0.000 0.000 0.221 617 S C 2.342 176.943 174.600 0.002 0.000 1.031 617 S CA 0.899 59.100 58.200 0.002 0.000 0.982 617 S CB -0.479 62.722 63.200 0.002 0.000 0.853 617 S HN 0.434 nan 8.310 nan 0.000 0.458 618 I N 1.973 122.544 120.570 0.002 0.000 2.600 618 I HA -0.494 3.676 4.170 0.000 0.000 0.230 618 I C 1.821 177.939 176.117 0.001 0.000 0.913 618 I CA 2.669 63.970 61.300 0.002 0.000 1.228 618 I CB -0.229 37.772 38.000 0.001 0.000 0.943 618 I HN 0.462 nan 8.210 nan 0.000 0.391 619 K N 0.290 120.691 120.400 0.001 0.000 2.370 619 K HA 0.305 4.625 4.320 0.000 0.000 0.194 619 K C 1.469 178.070 176.600 0.001 0.000 1.070 619 K CA 0.653 56.941 56.287 0.001 0.000 0.998 619 K CB 0.167 32.668 32.500 0.001 0.000 0.911 619 K HN 0.370 nan 8.250 nan 0.000 0.533 620 A N 2.214 125.035 122.820 0.001 0.000 2.176 620 A HA -0.042 4.278 4.320 0.000 0.000 0.214 620 A C 1.154 178.739 177.584 0.001 0.000 1.327 620 A CA 0.197 52.235 52.037 0.001 0.000 1.015 620 A CB -0.695 18.305 19.000 0.001 0.000 0.818 620 A HN 0.228 nan 8.150 nan 0.000 0.500 621 R N -0.764 119.736 120.500 0.001 0.000 2.346 621 R HA 0.020 4.360 4.340 0.000 0.000 0.199 621 R C 1.726 178.027 176.300 0.001 0.000 1.015 621 R CA -0.074 56.026 56.100 0.001 0.000 1.058 621 R CB -0.131 30.169 30.300 0.001 0.000 0.921 621 R HN 0.239 nan 8.270 nan 0.000 0.475 622 R N 1.464 121.965 120.500 0.001 0.000 2.117 622 R HA -0.038 4.302 4.340 0.000 0.000 0.243 622 R C 0.907 177.207 176.300 0.001 0.000 1.143 622 R CA 1.371 57.471 56.100 0.001 0.000 0.968 622 R CB -0.583 29.717 30.300 0.001 0.000 0.863 622 R HN 0.256 nan 8.270 nan 0.000 0.444 623 A N 0.000 122.820 122.820 0.001 0.000 2.254 623 A HA 0.000 4.320 4.320 0.000 0.000 0.244 623 A CA 0.000 52.037 52.037 0.001 0.000 0.836 623 A CB 0.000 19.000 19.000 0.001 0.000 0.831 623 A HN 0.000 nan 8.150 nan 0.000 0.486