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 2qhb_1_A DATA FIRST_RESID 574 DATA SEQUENCE RRIRRPFSVA EVEALVEAVE HLGTGRWRDV KMRAFDNADH RTYVDLKDKW DATA SEQUENCE KTLVHTASIA PQQRRGEPVP QDLLDRVLAA HAYWSQ 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 574 R HA 0.000 nan 4.340 nan 0.000 0.208 574 R C 0.000 176.296 176.300 -0.006 0.000 0.893 574 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 574 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 575 R N 4.110 124.601 120.500 -0.015 0.000 2.679 575 R HA 0.293 4.632 4.340 -0.001 0.000 0.268 575 R C 0.296 176.618 176.300 0.037 0.000 1.044 575 R CA -0.148 55.951 56.100 -0.001 0.000 1.105 575 R CB 0.384 30.649 30.300 -0.058 0.000 0.989 575 R HN 0.526 nan 8.270 nan 0.000 0.447 576 I N 2.302 122.923 120.570 0.084 0.000 2.752 576 I HA -0.059 4.110 4.170 -0.001 0.000 0.287 576 I C 1.163 177.347 176.117 0.113 0.000 1.188 576 I CA 0.457 61.806 61.300 0.082 0.000 1.427 576 I CB 0.215 38.254 38.000 0.065 0.000 1.365 576 I HN 0.348 nan 8.210 nan 0.000 0.585 577 R N 6.184 126.724 120.500 0.066 0.000 2.248 577 R HA 0.266 4.605 4.340 -0.001 0.000 0.328 577 R C -0.411 175.922 176.300 0.056 0.000 1.067 577 R CA -0.331 55.813 56.100 0.072 0.000 0.924 577 R CB 0.361 30.689 30.300 0.047 0.000 1.013 577 R HN 0.526 nan 8.270 nan 0.000 0.454 578 R N 5.720 126.269 120.500 0.083 0.000 2.358 578 R HA 0.326 4.665 4.340 -0.001 0.000 0.309 578 R C -2.337 173.952 176.300 -0.017 0.000 1.026 578 R CA -1.857 54.225 56.100 -0.030 0.000 0.909 578 R CB 1.319 31.475 30.300 -0.240 0.000 1.153 578 R HN 0.502 nan 8.270 nan 0.000 0.515 579 P HA -0.094 nan 4.420 nan 0.000 0.269 579 P C -0.921 176.430 177.300 0.085 0.000 1.205 579 P CA 0.291 63.461 63.100 0.117 0.000 0.780 579 P CB 0.418 32.168 31.700 0.083 0.000 0.858 580 F N 0.625 120.606 119.950 0.051 0.000 2.424 580 F HA 0.177 4.704 4.527 -0.000 0.000 0.356 580 F C 1.517 177.358 175.800 0.069 0.000 1.110 580 F CA -0.089 57.959 58.000 0.079 0.000 1.161 580 F CB 0.170 39.223 39.000 0.088 0.000 1.115 580 F HN 0.228 nan 8.300 nan 0.000 0.507 581 S N 1.987 117.791 115.700 0.173 0.000 2.612 581 S HA 0.124 4.593 4.470 -0.001 0.000 0.253 581 S C 1.044 175.738 174.600 0.157 0.000 1.346 581 S CA -0.684 57.589 58.200 0.122 0.000 0.976 581 S CB 0.710 63.950 63.200 0.068 0.000 0.949 581 S HN 0.376 nan 8.310 nan 0.000 0.584 582 V N 1.015 120.992 119.914 0.105 0.000 2.649 582 V HA 0.029 4.148 4.120 -0.001 0.000 0.248 582 V C 2.841 178.995 176.094 0.101 0.000 1.054 582 V CA 1.663 64.023 62.300 0.099 0.000 1.073 582 V CB -1.551 30.311 31.823 0.064 0.000 0.699 582 V HN 0.968 nan 8.190 nan 0.000 0.463 583 A N -0.215 122.652 122.820 0.078 0.000 1.930 583 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 583 A C 2.154 179.781 177.584 0.071 0.000 1.175 583 A CA 1.669 53.736 52.037 0.051 0.000 0.627 583 A CB -0.315 18.693 19.000 0.014 0.000 0.815 583 A HN 0.603 nan 8.150 nan 0.000 0.443 584 E N -0.385 119.902 120.200 0.145 0.000 2.047 584 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 584 E C 1.974 178.836 176.600 0.436 0.000 0.987 584 E CA 1.190 57.766 56.400 0.294 0.000 0.799 584 E CB -0.273 29.723 29.700 0.493 0.000 0.752 584 E HN 0.346 nan 8.360 nan 0.000 0.449 585 V N 1.561 121.689 119.914 0.355 0.000 2.380 585 V HA -0.297 3.822 4.120 -0.001 0.000 0.251 585 V C 2.309 178.552 176.094 0.248 0.000 1.063 585 V CA 2.157 64.628 62.300 0.284 0.000 1.055 585 V CB -0.449 31.480 31.823 0.176 0.000 0.657 585 V HN 0.298 nan 8.190 nan 0.000 0.455 586 E N -0.067 120.243 120.200 0.183 0.000 2.107 586 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 586 E C 2.140 178.818 176.600 0.130 0.000 0.982 586 E CA 1.100 57.583 56.400 0.137 0.000 0.809 586 E CB -0.203 29.548 29.700 0.085 0.000 0.756 586 E HN 0.587 nan 8.360 nan 0.000 0.459 587 A N 0.393 123.276 122.820 0.105 0.000 2.119 587 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 587 A C 1.944 179.657 177.584 0.214 0.000 1.152 587 A CA 0.494 52.548 52.037 0.029 0.000 0.708 587 A CB -0.229 18.632 19.000 -0.231 0.000 0.805 587 A HN 0.360 nan 8.150 nan 0.000 0.460 588 L N -0.521 120.954 121.223 0.420 0.000 2.209 588 L HA 0.043 4.382 4.340 -0.001 0.000 0.207 588 L C 2.115 179.212 176.870 0.379 0.000 1.094 588 L CA 1.571 56.728 54.840 0.528 0.000 0.790 588 L CB -0.274 42.110 42.059 0.541 0.000 0.932 588 L HN 0.096 nan 8.230 nan 0.000 0.447 589 V N -0.205 119.920 119.914 0.350 0.000 2.453 589 V HA -0.133 3.986 4.120 -0.001 0.000 0.247 589 V C 2.625 178.862 176.094 0.239 0.000 1.048 589 V CA 1.572 64.095 62.300 0.372 0.000 1.049 589 V CB -0.642 31.376 31.823 0.325 0.000 0.672 589 V HN 0.499 nan 8.190 nan 0.000 0.457 590 E N 0.980 121.269 120.200 0.149 0.000 2.072 590 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 590 E C 2.235 178.802 176.600 -0.056 0.000 0.985 590 E CA 1.536 57.965 56.400 0.050 0.000 0.801 590 E CB -0.091 29.596 29.700 -0.022 0.000 0.750 590 E HN 0.484 nan 8.360 nan 0.000 0.452 591 A N 0.894 123.702 122.820 -0.020 0.000 1.845 591 A HA -0.144 4.175 4.320 -0.001 0.000 0.215 591 A C 2.588 180.116 177.584 -0.093 0.000 1.195 591 A CA 1.868 53.867 52.037 -0.063 0.000 0.616 591 A CB -0.941 18.095 19.000 0.059 0.000 0.832 591 A HN 0.184 nan 8.150 nan 0.000 0.443 592 V N 0.479 120.321 119.914 -0.119 0.000 2.469 592 V HA -0.269 3.850 4.120 -0.001 0.000 0.251 592 V C 2.276 178.264 176.094 -0.176 0.000 1.064 592 V CA 2.207 64.279 62.300 -0.380 0.000 1.066 592 V CB -0.985 30.414 31.823 -0.707 0.000 0.667 592 V HN 0.634 nan 8.190 nan 0.000 0.461 593 E N -0.909 119.385 120.200 0.157 0.000 2.268 593 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 593 E C 2.056 178.966 176.600 0.517 0.000 0.995 593 E CA 1.192 57.849 56.400 0.428 0.000 0.836 593 E CB -0.073 29.846 29.700 0.364 0.000 0.763 593 E HN 0.720 nan 8.360 nan 0.000 0.491 594 H N -0.349 118.782 119.070 0.102 0.000 2.361 594 H HA 0.122 4.678 4.556 -0.001 0.000 0.308 594 H C 1.992 177.302 175.328 -0.031 0.000 1.053 594 H CA 0.765 56.865 56.048 0.087 0.000 1.377 594 H CB 0.028 29.800 29.762 0.017 0.000 1.434 594 H HN 0.005 nan 8.280 nan 0.000 0.548 595 L N -1.145 119.988 121.223 -0.151 0.000 2.202 595 L HA 0.265 4.604 4.340 -0.001 0.000 0.205 595 L C 1.178 177.401 176.870 -1.079 0.000 1.083 595 L CA 0.529 55.103 54.840 -0.444 0.000 0.790 595 L CB -0.322 41.513 42.059 -0.374 0.000 0.942 595 L HN 0.507 nan 8.230 nan 0.000 0.452 596 G N 0.333 108.256 108.800 -1.463 0.000 2.500 596 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.209 596 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.209 596 G C 0.268 174.318 174.900 -1.417 0.000 1.283 596 G CA -0.111 43.639 45.100 -2.252 0.000 0.960 596 G HN 0.159 nan 8.290 nan 0.000 0.528 597 T N -2.578 111.315 114.554 -1.101 0.000 3.223 597 T HA 0.538 4.887 4.350 -0.001 0.000 0.259 597 T C 1.391 175.545 174.700 -0.910 0.000 1.015 597 T CA 1.051 62.507 62.100 -1.074 0.000 0.908 597 T CB 0.627 69.275 68.868 -0.366 0.000 1.054 597 T HN 1.913 nan 8.240 nan 0.000 0.567 598 G N 1.191 109.493 108.800 -0.829 0.000 3.596 598 G HA2 0.286 4.246 3.960 -0.001 0.000 0.274 598 G HA3 0.286 4.246 3.960 -0.001 0.000 0.274 598 G C 0.420 175.010 174.900 -0.516 0.000 1.007 598 G CA -0.795 43.992 45.100 -0.522 0.000 0.825 598 G HN 0.445 nan 8.290 nan 0.000 0.508 599 R N -0.069 119.994 120.500 -0.729 0.000 2.674 599 R HA 0.196 4.535 4.340 -0.001 0.000 0.270 599 R C 0.095 176.131 176.300 -0.441 0.000 1.492 599 R CA -0.665 55.152 56.100 -0.471 0.000 1.624 599 R CB 0.003 30.075 30.300 -0.381 0.000 1.307 599 R HN 0.336 nan 8.270 nan 0.000 0.683 600 W N 0.565 121.760 121.300 -0.176 0.000 2.421 600 W HA -0.034 4.625 4.660 -0.002 0.000 0.270 600 W C 2.315 178.770 176.519 -0.106 0.000 1.233 600 W CA 0.265 57.541 57.345 -0.115 0.000 1.226 600 W CB 0.084 29.528 29.460 -0.027 0.000 1.121 600 W HN 0.271 nan 8.180 nan 0.000 0.579 601 R N 0.882 121.325 120.500 -0.095 0.000 2.090 601 R HA -0.123 4.216 4.340 -0.001 0.000 0.228 601 R C 1.263 177.549 176.300 -0.023 0.000 1.110 601 R CA 1.621 57.620 56.100 -0.168 0.000 0.973 601 R CB -0.486 29.584 30.300 -0.384 0.000 0.869 601 R HN 0.164 nan 8.270 nan 0.000 0.440 602 D N 0.062 120.421 120.400 -0.068 0.000 2.149 602 D HA -0.097 4.542 4.640 -0.001 0.000 0.201 602 D C 1.972 178.270 176.300 -0.003 0.000 0.972 602 D CA 0.831 54.802 54.000 -0.049 0.000 0.835 602 D CB -0.010 40.728 40.800 -0.103 0.000 0.966 602 D HN 0.047 nan 8.370 nan 0.000 0.476 603 V N 1.625 121.536 119.914 -0.006 0.000 2.332 603 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 603 V C 2.533 178.751 176.094 0.206 0.000 1.055 603 V CA 1.717 64.058 62.300 0.067 0.000 1.038 603 V CB -0.434 31.450 31.823 0.101 0.000 0.651 603 V HN 0.170 nan 8.190 nan 0.000 0.450 604 K N -0.477 120.060 120.400 0.229 0.000 2.057 604 K HA -0.131 4.188 4.320 -0.001 0.000 0.206 604 K C 2.157 178.899 176.600 0.237 0.000 1.050 604 K CA 1.551 58.011 56.287 0.289 0.000 0.935 604 K CB -0.150 32.505 32.500 0.259 0.000 0.715 604 K HN 0.384 nan 8.250 nan 0.000 0.439 605 M N 0.046 119.735 119.600 0.149 0.000 2.296 605 M HA -0.117 4.362 4.480 -0.001 0.000 0.265 605 M C 2.286 178.633 176.300 0.079 0.000 1.064 605 M CA 1.277 56.637 55.300 0.100 0.000 1.109 605 M CB -0.113 32.521 32.600 0.058 0.000 1.396 605 M HN 0.157 nan 8.290 nan 0.000 0.430 606 R N -0.037 120.511 120.500 0.080 0.000 2.189 606 R HA 0.098 4.438 4.340 -0.001 0.000 0.203 606 R C 1.555 177.878 176.300 0.039 0.000 1.012 606 R CA 1.030 57.154 56.100 0.040 0.000 1.015 606 R CB 0.261 30.566 30.300 0.007 0.000 0.938 606 R HN 0.274 nan 8.270 nan 0.000 0.472 607 A N -0.867 122.026 122.820 0.122 0.000 2.140 607 A HA 0.272 4.591 4.320 -0.001 0.000 0.199 607 A C 0.467 177.946 177.584 -0.174 0.000 1.416 607 A CA -0.243 51.800 52.037 0.010 0.000 1.018 607 A CB 0.512 19.587 19.000 0.124 0.000 1.117 607 A HN 0.244 nan 8.150 nan 0.000 0.480 608 F N -0.069 119.925 119.950 0.073 0.000 2.835 608 F HA 0.209 4.735 4.527 -0.002 0.000 0.342 608 F C 1.035 176.872 175.800 0.062 0.000 1.202 608 F CA -0.391 57.653 58.000 0.073 0.000 1.240 608 F CB 0.630 39.691 39.000 0.103 0.000 1.005 608 F HN 0.167 nan 8.300 nan 0.000 0.507 609 D N 1.359 121.862 120.400 0.171 0.000 2.265 609 D HA -0.195 4.444 4.640 -0.001 0.000 0.208 609 D C 1.383 177.740 176.300 0.096 0.000 0.977 609 D CA 1.612 55.687 54.000 0.124 0.000 0.871 609 D CB 0.001 40.848 40.800 0.078 0.000 0.925 609 D HN 0.566 nan 8.370 nan 0.000 0.485 610 N N -1.334 117.414 118.700 0.080 0.000 2.204 610 N HA 0.187 4.926 4.740 -0.001 0.000 0.219 610 N C -0.369 175.184 175.510 0.073 0.000 1.151 610 N CA -0.405 52.681 53.050 0.059 0.000 0.867 610 N CB 0.879 39.383 38.487 0.028 0.000 1.043 610 N HN -0.002 nan 8.380 nan 0.000 0.516 611 A N 1.032 123.927 122.820 0.125 0.000 2.880 611 A HA 0.256 4.575 4.320 -0.001 0.000 0.328 611 A C -0.164 177.499 177.584 0.132 0.000 1.440 611 A CA -0.617 51.507 52.037 0.146 0.000 1.068 611 A CB -0.038 19.122 19.000 0.268 0.000 1.163 611 A HN 0.218 nan 8.150 nan 0.000 0.510 612 D N -0.215 120.240 120.400 0.092 0.000 2.265 612 D HA -0.190 4.449 4.640 -0.001 0.000 0.208 612 D C 1.380 177.718 176.300 0.062 0.000 0.977 612 D CA 1.811 55.851 54.000 0.067 0.000 0.871 612 D CB -0.134 40.696 40.800 0.050 0.000 0.925 612 D HN 0.849 nan 8.370 nan 0.000 0.485 613 H N -0.131 118.929 119.070 -0.017 0.000 2.535 613 H HA 0.140 4.695 4.556 -0.001 0.000 0.273 613 H C -0.022 175.261 175.328 -0.075 0.000 0.983 613 H CA 0.365 56.382 56.048 -0.051 0.000 1.238 613 H CB 0.388 30.110 29.762 -0.066 0.000 1.412 613 H HN -0.217 nan 8.280 nan 0.000 0.562 614 R N 1.915 122.422 120.500 0.011 0.000 2.233 614 R HA 0.164 4.503 4.340 -0.001 0.000 0.334 614 R C -0.188 176.058 176.300 -0.089 0.000 1.037 614 R CA -0.165 55.894 56.100 -0.068 0.000 0.920 614 R CB -0.024 30.245 30.300 -0.052 0.000 1.137 614 R HN 0.358 nan 8.270 nan 0.000 0.492 615 T N -1.090 113.365 114.554 -0.166 0.000 2.849 615 T HA 0.113 4.462 4.350 -0.001 0.000 0.284 615 T C 1.433 176.017 174.700 -0.193 0.000 1.004 615 T CA -0.532 61.426 62.100 -0.237 0.000 1.021 615 T CB 0.439 69.080 68.868 -0.378 0.000 1.013 615 T HN 0.603 nan 8.240 nan 0.000 0.527 616 Y N -0.082 120.199 120.300 -0.033 0.000 2.574 616 Y HA 0.195 4.744 4.550 -0.001 0.000 0.294 616 Y C 1.613 177.443 175.900 -0.117 0.000 1.142 616 Y CA -0.033 58.061 58.100 -0.010 0.000 1.314 616 Y CB -1.275 37.238 38.460 0.088 0.000 0.991 616 Y HN 0.307 nan 8.280 nan 0.000 0.555 617 V N 0.453 120.252 119.914 -0.192 0.000 2.725 617 V HA -0.141 3.978 4.120 -0.001 0.000 0.247 617 V C 1.785 177.736 176.094 -0.238 0.000 1.058 617 V CA 1.521 63.705 62.300 -0.193 0.000 1.080 617 V CB -0.371 31.329 31.823 -0.205 0.000 0.713 617 V HN 0.301 nan 8.190 nan 0.000 0.465 618 D N 0.746 121.030 120.400 -0.193 0.000 2.117 618 D HA -0.093 4.546 4.640 -0.001 0.000 0.198 618 D C 2.180 178.386 176.300 -0.156 0.000 0.982 618 D CA 1.202 55.142 54.000 -0.101 0.000 0.828 618 D CB -0.073 40.724 40.800 -0.005 0.000 0.967 618 D HN 0.330 nan 8.370 nan 0.000 0.464 619 L N 0.717 121.803 121.223 -0.229 0.000 2.093 619 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 619 L C 2.545 179.014 176.870 -0.669 0.000 1.085 619 L CA 0.919 55.571 54.840 -0.314 0.000 0.755 619 L CB -0.506 41.459 42.059 -0.155 0.000 0.904 619 L HN -0.000 nan 8.230 nan 0.000 0.435 620 K N 0.512 120.273 120.400 -1.065 0.000 2.026 620 K HA -0.205 4.114 4.320 -0.001 0.000 0.208 620 K C 1.608 177.798 176.600 -0.683 0.000 1.048 620 K CA 1.819 57.099 56.287 -1.678 0.000 0.929 620 K CB -0.041 31.614 32.500 -1.408 0.000 0.713 620 K HN 0.252 nan 8.250 nan 0.000 0.439 621 D N 0.842 120.982 120.400 -0.433 0.000 2.117 621 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 621 D C 1.874 178.019 176.300 -0.258 0.000 0.987 621 D CA 1.141 54.986 54.000 -0.258 0.000 0.829 621 D CB -0.067 40.622 40.800 -0.185 0.000 0.961 621 D HN 0.125 nan 8.370 nan 0.000 0.460 622 K N 0.498 120.680 120.400 -0.363 0.000 2.211 622 K HA -0.124 4.195 4.320 -0.001 0.000 0.203 622 K C 1.792 178.241 176.600 -0.252 0.000 1.050 622 K CA 0.691 56.674 56.287 -0.507 0.000 0.945 622 K CB -0.479 31.391 32.500 -1.049 0.000 0.732 622 K HN 0.275 nan 8.250 nan 0.000 0.451 623 W N 1.273 122.391 121.300 -0.304 0.000 2.584 623 W HA -0.028 4.630 4.660 -0.003 0.000 0.264 623 W C 1.300 177.776 176.519 -0.072 0.000 1.264 623 W CA 0.835 58.119 57.345 -0.102 0.000 1.306 623 W CB 0.158 29.670 29.460 0.088 0.000 1.110 623 W HN 0.114 nan 8.180 nan 0.000 0.606 624 K N 0.327 120.693 120.400 -0.058 0.000 2.103 624 K HA -0.156 4.164 4.320 -0.001 0.000 0.204 624 K C 2.173 178.680 176.600 -0.154 0.000 1.052 624 K CA 1.903 58.137 56.287 -0.087 0.000 0.945 624 K CB -0.334 32.129 32.500 -0.062 0.000 0.722 624 K HN 0.091 nan 8.250 nan 0.000 0.443 625 T N -0.643 113.815 114.554 -0.161 0.000 3.014 625 T HA 0.009 4.358 4.350 -0.001 0.000 0.263 625 T C 1.955 176.562 174.700 -0.155 0.000 1.078 625 T CA 0.381 62.414 62.100 -0.113 0.000 1.135 625 T CB -0.071 68.734 68.868 -0.104 0.000 0.895 625 T HN 0.167 nan 8.240 nan 0.000 0.480 626 L N 0.734 121.797 121.223 -0.266 0.000 2.275 626 L HA 0.054 4.394 4.340 -0.001 0.000 0.215 626 L C 2.685 179.326 176.870 -0.381 0.000 1.119 626 L CA 0.525 55.175 54.840 -0.316 0.000 0.790 626 L CB -0.218 41.613 42.059 -0.381 0.000 0.919 626 L HN 0.218 nan 8.230 nan 0.000 0.443 627 V N -1.331 118.313 119.914 -0.449 0.000 2.719 627 V HA -0.247 3.872 4.120 -0.001 0.000 0.252 627 V C 2.226 178.200 176.094 -0.200 0.000 1.065 627 V CA 1.392 63.431 62.300 -0.435 0.000 1.086 627 V CB -0.520 30.966 31.823 -0.561 0.000 0.700 627 V HN 0.533 nan 8.190 nan 0.000 0.467 628 H N -0.276 118.651 119.070 -0.239 0.000 2.384 628 H HA -0.100 4.455 4.556 -0.002 0.000 0.300 628 H C 2.396 177.645 175.328 -0.132 0.000 1.057 628 H CA 1.461 57.415 56.048 -0.157 0.000 1.370 628 H CB 0.388 30.075 29.762 -0.125 0.000 1.417 628 H HN 0.353 nan 8.280 nan 0.000 0.527 629 T N 0.682 115.137 114.554 -0.164 0.000 2.665 629 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 629 T C 1.971 176.565 174.700 -0.176 0.000 1.035 629 T CA 1.436 63.420 62.100 -0.193 0.000 1.151 629 T CB -0.456 68.328 68.868 -0.140 0.000 0.862 629 T HN 0.472 nan 8.240 nan 0.000 0.438 630 A N 0.415 123.140 122.820 -0.157 0.000 2.167 630 A HA 0.154 4.473 4.320 -0.001 0.000 0.214 630 A C 2.289 179.811 177.584 -0.103 0.000 1.151 630 A CA 0.834 52.799 52.037 -0.120 0.000 0.735 630 A CB -0.162 18.766 19.000 -0.120 0.000 0.802 630 A HN 0.396 nan 8.150 nan 0.000 0.467 631 S N -0.474 115.154 115.700 -0.120 0.000 2.556 631 S HA 0.308 4.777 4.470 -0.001 0.000 0.216 631 S C 0.600 175.140 174.600 -0.101 0.000 0.970 631 S CA 0.041 58.196 58.200 -0.076 0.000 0.912 631 S CB -0.423 62.768 63.200 -0.014 0.000 0.790 631 S HN 0.667 nan 8.310 nan 0.000 0.504 632 I N -1.928 118.538 120.570 -0.173 0.000 3.067 632 I HA 0.866 5.035 4.170 -0.001 0.000 0.312 632 I C -0.158 175.890 176.117 -0.115 0.000 1.073 632 I CA -1.756 59.444 61.300 -0.166 0.000 1.016 632 I CB 1.307 39.135 38.000 -0.287 0.000 1.227 632 I HN -0.092 nan 8.210 nan 0.000 0.456 633 A N 3.085 125.855 122.820 -0.084 0.000 2.483 633 A HA 0.347 4.667 4.320 -0.001 0.000 0.238 633 A C -1.770 175.776 177.584 -0.063 0.000 1.070 633 A CA -0.824 51.178 52.037 -0.059 0.000 0.770 633 A CB -0.584 18.391 19.000 -0.043 0.000 1.008 633 A HN 0.739 nan 8.150 nan 0.000 0.497 634 P HA -0.225 nan 4.420 nan 0.000 0.216 634 P C 1.218 178.495 177.300 -0.038 0.000 1.150 634 P CA 1.862 64.937 63.100 -0.042 0.000 0.837 634 P CB 0.014 31.696 31.700 -0.029 0.000 0.786 635 Q N -0.732 119.049 119.800 -0.032 0.000 2.437 635 Q HA -0.140 4.200 4.340 -0.001 0.000 0.210 635 Q C 1.899 177.880 176.000 -0.032 0.000 0.972 635 Q CA 0.990 56.778 55.803 -0.026 0.000 0.903 635 Q CB -0.712 28.014 28.738 -0.021 0.000 0.967 635 Q HN 0.386 nan 8.270 nan 0.000 0.486 636 Q N 0.621 120.394 119.800 -0.046 0.000 2.302 636 Q HA 0.088 4.428 4.340 -0.001 0.000 0.202 636 Q C 0.099 176.063 176.000 -0.060 0.000 0.936 636 Q CA -0.035 55.736 55.803 -0.054 0.000 0.886 636 Q CB 0.504 29.196 28.738 -0.077 0.000 0.986 636 Q HN 0.309 nan 8.270 nan 0.000 0.487 637 R N 0.892 121.354 120.500 -0.064 0.000 2.590 637 R HA 0.238 4.578 4.340 -0.001 0.000 0.274 637 R C -0.303 175.977 176.300 -0.034 0.000 1.061 637 R CA 0.277 56.341 56.100 -0.060 0.000 1.081 637 R CB 0.585 30.848 30.300 -0.062 0.000 0.984 637 R HN -0.037 nan 8.270 nan 0.000 0.448 638 R N 0.200 120.685 120.500 -0.025 0.000 2.902 638 R HA 0.557 4.896 4.340 -0.001 0.000 0.258 638 R C -0.145 176.155 176.300 0.001 0.000 1.071 638 R CA 0.290 56.385 56.100 -0.009 0.000 1.024 638 R CB 1.859 32.157 30.300 -0.003 0.000 1.184 638 R HN 0.831 nan 8.270 nan 0.000 0.492 639 G N 0.849 109.653 108.800 0.008 0.000 2.796 639 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.226 639 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.226 639 G C -0.951 173.959 174.900 0.016 0.000 1.381 639 G CA -0.356 44.755 45.100 0.017 0.000 0.867 639 G HN 0.678 nan 8.290 nan 0.000 0.552 640 E N 1.056 121.271 120.200 0.025 0.000 2.558 640 E HA 0.208 4.557 4.350 -0.001 0.000 0.255 640 E C -1.870 174.743 176.600 0.023 0.000 0.968 640 E CA -0.578 55.836 56.400 0.024 0.000 0.939 640 E CB 0.075 29.794 29.700 0.033 0.000 0.921 640 E HN 0.526 nan 8.360 nan 0.000 0.477 641 P HA 0.051 nan 4.420 nan 0.000 0.271 641 P C -0.274 177.036 177.300 0.015 0.000 1.220 641 P CA -0.317 62.788 63.100 0.008 0.000 0.768 641 P CB 0.741 32.443 31.700 0.003 0.000 0.848 642 V N 6.498 126.419 119.914 0.011 0.000 2.455 642 V HA 0.135 4.254 4.120 -0.001 0.000 0.273 642 V C -1.763 174.339 176.094 0.013 0.000 1.045 642 V CA -1.488 60.823 62.300 0.018 0.000 0.976 642 V CB 0.180 32.007 31.823 0.007 0.000 0.993 642 V HN 0.558 nan 8.190 nan 0.000 0.475 643 P HA -0.048 nan 4.420 nan 0.000 0.263 643 P C 0.632 177.941 177.300 0.015 0.000 1.175 643 P CA 0.215 63.327 63.100 0.019 0.000 0.761 643 P CB 0.472 32.189 31.700 0.028 0.000 0.794 644 Q N 2.627 122.433 119.800 0.010 0.000 2.297 644 Q HA -0.208 4.131 4.340 -0.001 0.000 0.208 644 Q C 0.613 176.623 176.000 0.016 0.000 0.981 644 Q CA 2.031 57.837 55.803 0.006 0.000 0.876 644 Q CB -0.713 28.027 28.738 0.003 0.000 0.921 644 Q HN 0.487 nan 8.270 nan 0.000 0.446 645 D N -0.777 119.637 120.400 0.024 0.000 2.264 645 D HA -0.083 4.556 4.640 -0.001 0.000 0.208 645 D C 1.357 177.685 176.300 0.047 0.000 0.966 645 D CA 0.975 54.995 54.000 0.034 0.000 0.864 645 D CB 0.093 40.914 40.800 0.034 0.000 0.933 645 D HN 0.300 nan 8.370 nan 0.000 0.499 646 L N -0.075 121.175 121.223 0.046 0.000 2.202 646 L HA 0.053 4.392 4.340 -0.001 0.000 0.205 646 L C 2.133 179.030 176.870 0.044 0.000 1.083 646 L CA 0.308 55.185 54.840 0.063 0.000 0.790 646 L CB -0.206 41.893 42.059 0.067 0.000 0.942 646 L HN 0.087 nan 8.230 nan 0.000 0.452 647 L N -0.134 121.096 121.223 0.012 0.000 2.046 647 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 647 L C 2.288 179.158 176.870 0.001 0.000 1.077 647 L CA 1.182 56.009 54.840 -0.021 0.000 0.747 647 L CB -0.629 41.410 42.059 -0.032 0.000 0.896 647 L HN 0.297 nan 8.230 nan 0.000 0.432 648 D N 0.265 120.679 120.400 0.024 0.000 2.106 648 D HA -0.200 4.439 4.640 -0.001 0.000 0.191 648 D C 2.294 178.639 176.300 0.075 0.000 0.997 648 D CA 1.437 55.462 54.000 0.042 0.000 0.834 648 D CB -0.199 40.626 40.800 0.041 0.000 0.956 648 D HN 0.268 nan 8.370 nan 0.000 0.448 649 R N 0.307 120.865 120.500 0.096 0.000 2.152 649 R HA -0.054 4.285 4.340 -0.001 0.000 0.232 649 R C 2.410 178.846 176.300 0.227 0.000 1.117 649 R CA 0.364 56.556 56.100 0.154 0.000 0.981 649 R CB -0.255 30.140 30.300 0.159 0.000 0.870 649 R HN 0.087 nan 8.270 nan 0.000 0.451 650 V N 1.296 121.296 119.914 0.143 0.000 2.261 650 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 650 V C 2.219 178.379 176.094 0.110 0.000 1.047 650 V CA 1.695 64.017 62.300 0.038 0.000 1.015 650 V CB -0.372 31.298 31.823 -0.254 0.000 0.642 650 V HN 0.297 nan 8.190 nan 0.000 0.446 651 L N -0.141 121.125 121.223 0.071 0.000 2.201 651 L HA -0.096 4.243 4.340 -0.001 0.000 0.212 651 L C 2.602 179.617 176.870 0.241 0.000 1.105 651 L CA 1.260 56.189 54.840 0.148 0.000 0.775 651 L CB -0.699 41.405 42.059 0.075 0.000 0.913 651 L HN 0.386 nan 8.230 nan 0.000 0.440 652 A N -0.059 122.886 122.820 0.208 0.000 1.929 652 A HA -0.005 4.314 4.320 -0.001 0.000 0.216 652 A C 2.486 180.226 177.584 0.260 0.000 1.176 652 A CA 1.354 53.505 52.037 0.189 0.000 0.628 652 A CB -0.367 18.714 19.000 0.135 0.000 0.816 652 A HN 0.360 nan 8.150 nan 0.000 0.444 653 A N -1.025 122.032 122.820 0.394 0.000 1.930 653 A HA -0.040 4.279 4.320 -0.001 0.000 0.215 653 A C 1.950 179.926 177.584 0.653 0.000 1.176 653 A CA 1.733 54.092 52.037 0.537 0.000 0.632 653 A CB -0.767 18.655 19.000 0.704 0.000 0.819 653 A HN 0.731 nan 8.150 nan 0.000 0.445 654 H N 0.156 119.576 119.070 0.584 0.000 2.421 654 H HA 0.084 4.640 4.556 -0.001 0.000 0.298 654 H C 1.939 177.456 175.328 0.314 0.000 1.087 654 H CA 1.698 58.062 56.048 0.526 0.000 1.330 654 H CB -0.120 29.859 29.762 0.360 0.000 1.388 654 H HN 0.364 nan 8.280 nan 0.000 0.526 655 A N -0.644 122.260 122.820 0.141 0.000 2.016 655 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 655 A C 2.152 179.725 177.584 -0.019 0.000 1.162 655 A CA 1.034 53.075 52.037 0.006 0.000 0.662 655 A CB -0.904 18.144 19.000 0.080 0.000 0.812 655 A HN 0.625 nan 8.150 nan 0.000 0.450 656 Y N -0.986 119.258 120.300 -0.093 0.000 2.138 656 Y HA -0.102 4.448 4.550 -0.001 0.000 0.286 656 Y C 1.561 177.259 175.900 -0.336 0.000 1.115 656 Y CA 1.341 59.275 58.100 -0.278 0.000 1.105 656 Y CB -0.540 37.651 38.460 -0.449 0.000 1.004 656 Y HN 0.361 nan 8.280 nan 0.000 0.494 657 W N 1.098 122.404 121.300 0.010 0.000 3.223 657 W HA 0.063 4.723 4.660 0.001 0.000 0.249 657 W C 1.265 177.700 176.519 -0.141 0.000 1.331 657 W CA 0.571 57.856 57.345 -0.099 0.000 1.522 657 W CB -0.383 29.088 29.460 0.019 0.000 1.098 657 W HN -0.012 nan 8.180 nan 0.000 0.729 658 S N 2.379 118.026 115.700 -0.088 0.000 4.117 658 S HA 0.017 4.486 4.470 -0.001 0.000 0.191 658 S C 0.604 175.145 174.600 -0.098 0.000 1.308 658 S CA 0.102 58.234 58.200 -0.114 0.000 0.906 658 S CB -0.751 62.346 63.200 -0.170 0.000 1.565 658 S HN 0.338 nan 8.310 nan 0.000 0.439 659 Q N 0.000 119.779 119.800 -0.036 0.000 2.315 659 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 659 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 659 Q CB 0.000 28.717 28.738 -0.034 0.000 1.108 659 Q HN 0.000 nan 8.270 nan 0.000 0.481