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 1qhh_1_D DATA FIRST_RESID 556 DATA SEQUENCE GDAVMLMTLH AAKGLEFPVV FLIGMEEGIF PHNRSLEDDD EMEEERRLAY DATA SEQUENCE VGITRAEEEL VLTSAQMRTL FGNIQMDPPS RFLNEIPAHL LETASR 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 556 G HA2 0.000 nan 3.960 nan 0.000 0.244 556 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 556 G C 0.000 174.915 174.900 0.026 0.000 0.946 556 G CA 0.000 45.112 45.100 0.021 0.000 0.502 557 D N 1.206 121.619 120.400 0.022 0.000 2.402 557 D HA 0.602 5.242 4.640 0.000 0.000 0.235 557 D C 0.109 176.421 176.300 0.020 0.000 1.226 557 D CA 0.725 54.740 54.000 0.025 0.000 0.918 557 D CB 0.255 41.067 40.800 0.020 0.000 1.043 557 D HN 0.833 nan 8.370 nan 0.000 0.506 558 A N 3.094 125.928 122.820 0.023 0.000 2.547 558 A HA 0.485 4.805 4.320 0.000 0.000 0.297 558 A C -0.656 176.933 177.584 0.009 0.000 1.056 558 A CA -0.779 51.265 52.037 0.011 0.000 0.688 558 A CB 1.187 20.192 19.000 0.008 0.000 1.282 558 A HN 0.221 nan 8.150 nan 0.000 0.400 559 V N 2.715 122.623 119.914 -0.009 0.000 2.788 559 V HA 0.131 4.251 4.120 0.000 0.000 0.307 559 V C 0.471 176.534 176.094 -0.052 0.000 1.069 559 V CA 0.834 63.116 62.300 -0.031 0.000 1.173 559 V CB 0.520 32.313 31.823 -0.050 0.000 0.925 559 V HN 0.825 nan 8.190 nan 0.000 0.492 560 M N 5.366 124.906 119.600 -0.100 0.000 2.243 560 M HA 0.481 4.961 4.480 0.000 0.000 0.324 560 M C -1.449 174.751 176.300 -0.166 0.000 1.031 560 M CA -0.640 54.589 55.300 -0.117 0.000 0.949 560 M CB 1.700 34.234 32.600 -0.110 0.000 1.615 560 M HN 0.347 nan 8.290 nan 0.000 0.430 561 L N 5.132 126.294 121.223 -0.103 0.000 2.334 561 L HA 0.777 5.117 4.340 0.000 0.000 0.273 561 L C -0.192 176.641 176.870 -0.063 0.000 1.013 561 L CA -0.258 54.526 54.840 -0.093 0.000 0.816 561 L CB 1.875 43.894 42.059 -0.067 0.000 1.278 561 L HN 0.799 nan 8.230 nan 0.000 0.431 562 M N -0.728 118.840 119.600 -0.053 0.000 2.790 562 M HA 0.387 4.867 4.480 0.000 0.000 0.272 562 M C -0.858 175.433 176.300 -0.016 0.000 1.168 562 M CA -0.601 54.688 55.300 -0.019 0.000 0.829 562 M CB 1.801 34.403 32.600 0.003 0.000 1.675 562 M HN 0.413 nan 8.290 nan 0.000 0.505 563 T N 0.525 115.080 114.554 0.003 0.000 2.882 563 T HA 0.348 4.698 4.350 0.000 0.000 0.287 563 T C 1.091 175.783 174.700 -0.014 0.000 1.014 563 T CA -0.633 61.466 62.100 -0.002 0.000 1.049 563 T CB 0.537 69.424 68.868 0.032 0.000 1.001 563 T HN 0.581 nan 8.240 nan 0.000 0.525 564 L N 2.873 124.045 121.223 -0.086 0.000 2.013 564 L HA -0.099 4.241 4.340 0.000 0.000 0.212 564 L C 2.314 179.132 176.870 -0.086 0.000 1.073 564 L CA 2.142 56.900 54.840 -0.137 0.000 0.753 564 L CB -1.814 40.049 42.059 -0.326 0.000 0.890 564 L HN 0.843 nan 8.230 nan 0.000 0.432 565 H N -0.985 118.055 119.070 -0.050 0.000 2.421 565 H HA -0.057 4.499 4.556 0.000 0.000 0.298 565 H C 2.047 177.374 175.328 -0.002 0.000 1.087 565 H CA 1.277 57.312 56.048 -0.022 0.000 1.330 565 H CB -0.018 29.727 29.762 -0.029 0.000 1.388 565 H HN 0.401 nan 8.280 nan 0.000 0.526 566 A N 0.452 123.344 122.820 0.119 0.000 2.168 566 A HA 0.118 4.438 4.320 0.000 0.000 0.215 566 A C 2.284 179.918 177.584 0.083 0.000 1.152 566 A CA 1.006 53.092 52.037 0.082 0.000 0.716 566 A CB -0.467 18.569 19.000 0.060 0.000 0.794 566 A HN 0.459 nan 8.150 nan 0.000 0.465 567 A N -0.538 122.332 122.820 0.084 0.000 2.178 567 A HA 0.156 4.476 4.320 0.000 0.000 0.211 567 A C 1.203 178.841 177.584 0.090 0.000 1.157 567 A CA 0.205 52.313 52.037 0.119 0.000 0.780 567 A CB -0.264 18.812 19.000 0.127 0.000 0.828 567 A HN 0.408 nan 8.150 nan 0.000 0.476 568 K N -0.005 120.432 120.400 0.062 0.000 2.491 568 K HA 0.202 4.522 4.320 0.000 0.000 0.279 568 K C 1.272 177.889 176.600 0.028 0.000 1.026 568 K CA 0.968 57.281 56.287 0.044 0.000 1.070 568 K CB -0.167 32.363 32.500 0.050 0.000 0.887 568 K HN 0.657 nan 8.250 nan 0.000 0.481 569 G N 3.141 111.945 108.800 0.006 0.000 2.320 569 G HA2 -0.276 3.684 3.960 0.000 0.000 0.242 569 G HA3 -0.276 3.684 3.960 0.000 0.000 0.242 569 G C 0.199 175.060 174.900 -0.064 0.000 1.033 569 G CA 0.159 45.246 45.100 -0.021 0.000 0.620 569 G HN 0.503 nan 8.290 nan 0.000 0.517 570 L N 0.287 121.470 121.223 -0.066 0.000 2.466 570 L HA 0.760 5.100 4.340 0.000 0.000 0.257 570 L C 0.467 177.116 176.870 -0.367 0.000 1.189 570 L CA -0.224 54.485 54.840 -0.219 0.000 0.813 570 L CB 1.126 43.125 42.059 -0.100 0.000 1.118 570 L HN 0.267 nan 8.230 nan 0.000 0.471 571 E N 0.216 119.992 120.200 -0.707 0.000 2.321 571 E HA 0.607 4.957 4.350 0.000 0.000 0.278 571 E C -1.743 174.310 176.600 -0.912 0.000 0.902 571 E CA -0.398 55.672 56.400 -0.551 0.000 0.758 571 E CB 2.172 31.707 29.700 -0.274 0.000 1.213 571 E HN 0.223 nan 8.360 nan 0.000 0.426 572 F N 2.251 122.194 119.950 -0.013 0.000 2.613 572 F HA 0.431 4.958 4.527 0.000 0.000 0.314 572 F C -1.784 174.009 175.800 -0.012 0.000 1.075 572 F CA -1.951 56.046 58.000 -0.004 0.000 0.945 572 F CB 1.231 40.237 39.000 0.011 0.000 1.310 572 F HN 0.347 nan 8.300 nan 0.000 0.467 573 P HA -0.113 nan 4.420 nan 0.000 0.213 573 P C -0.378 176.963 177.300 0.069 0.000 1.170 573 P CA 1.418 64.571 63.100 0.088 0.000 0.902 573 P CB 0.216 31.961 31.700 0.076 0.000 0.789 574 V N -0.471 119.492 119.914 0.081 0.000 2.495 574 V HA 0.315 4.435 4.120 0.000 0.000 0.298 574 V C -0.215 175.879 176.094 -0.000 0.000 1.031 574 V CA -0.679 61.611 62.300 -0.018 0.000 0.871 574 V CB 2.339 34.138 31.823 -0.041 0.000 0.988 574 V HN -0.291 nan 8.190 nan 0.000 0.432 575 V N 5.051 124.916 119.914 -0.083 0.000 2.487 575 V HA 0.539 4.659 4.120 0.000 0.000 0.298 575 V C -0.946 175.094 176.094 -0.091 0.000 1.028 575 V CA -0.463 61.827 62.300 -0.016 0.000 0.860 575 V CB 1.690 33.537 31.823 0.040 0.000 0.991 575 V HN 0.677 nan 8.190 nan 0.000 0.427 576 F N 5.009 124.938 119.950 -0.036 0.000 2.415 576 F HA 0.591 5.118 4.527 0.000 0.000 0.348 576 F C -0.114 175.684 175.800 -0.004 0.000 1.119 576 F CA -0.862 57.129 58.000 -0.015 0.000 1.069 576 F CB 1.398 40.385 39.000 -0.022 0.000 1.124 576 F HN 0.202 nan 8.300 nan 0.000 0.472 577 L N 5.527 126.853 121.223 0.172 0.000 2.259 577 L HA 0.448 4.788 4.340 0.000 0.000 0.288 577 L C 0.145 177.115 176.870 0.166 0.000 1.051 577 L CA -0.208 54.724 54.840 0.154 0.000 0.824 577 L CB 0.345 42.507 42.059 0.172 0.000 1.206 577 L HN 0.478 nan 8.230 nan 0.000 0.429 578 I N -0.120 120.531 120.570 0.136 0.000 2.797 578 I HA 0.783 4.953 4.170 0.000 0.000 0.310 578 I C 1.076 177.269 176.117 0.126 0.000 0.990 578 I CA -0.593 60.775 61.300 0.113 0.000 1.228 578 I CB 1.206 39.241 38.000 0.059 0.000 1.406 578 I HN 0.682 nan 8.210 nan 0.000 0.534 579 G N 4.298 113.160 108.800 0.104 0.000 2.225 579 G HA2 -0.171 3.789 3.960 0.000 0.000 0.264 579 G HA3 -0.171 3.789 3.960 0.000 0.000 0.264 579 G C 0.119 175.123 174.900 0.172 0.000 1.060 579 G CA -0.258 44.908 45.100 0.109 0.000 0.833 579 G HN 0.513 nan 8.290 nan 0.000 0.498 580 M N 1.051 120.744 119.600 0.155 0.000 3.596 580 M HA 0.290 4.770 4.480 0.000 0.000 0.212 580 M C 0.452 176.789 176.300 0.062 0.000 1.519 580 M CA 0.608 55.994 55.300 0.145 0.000 1.670 580 M CB -0.964 31.702 32.600 0.110 0.000 1.113 580 M HN 0.432 nan 8.290 nan 0.000 0.565 581 E N 0.510 120.750 120.200 0.066 0.000 2.248 581 E HA 0.301 4.651 4.350 0.000 0.000 0.267 581 E C -0.525 176.072 176.600 -0.004 0.000 0.877 581 E CA -0.786 55.620 56.400 0.010 0.000 0.759 581 E CB 1.985 31.690 29.700 0.008 0.000 1.182 581 E HN 0.228 nan 8.360 nan 0.000 0.418 582 E N 1.078 121.243 120.200 -0.058 0.000 2.465 582 E HA 0.068 4.418 4.350 0.000 0.000 0.260 582 E C 0.885 177.466 176.600 -0.032 0.000 0.980 582 E CA 1.308 57.664 56.400 -0.073 0.000 0.927 582 E CB 1.073 30.718 29.700 -0.091 0.000 0.934 582 E HN 0.882 nan 8.360 nan 0.000 0.459 583 G N 3.243 112.031 108.800 -0.020 0.000 2.490 583 G HA2 -0.261 3.699 3.960 0.000 0.000 0.214 583 G HA3 -0.261 3.699 3.960 0.000 0.000 0.214 583 G C 0.912 175.779 174.900 -0.055 0.000 1.151 583 G CA 0.162 45.237 45.100 -0.042 0.000 0.684 583 G HN 0.441 nan 8.290 nan 0.000 0.518 584 I N -0.433 120.154 120.570 0.030 0.000 2.405 584 I HA 0.415 4.585 4.170 0.000 0.000 0.236 584 I C 0.787 177.079 176.117 0.291 0.000 1.071 584 I CA 0.809 62.175 61.300 0.109 0.000 1.398 584 I CB -0.701 37.361 38.000 0.104 0.000 1.162 584 I HN 0.220 nan 8.210 nan 0.000 0.432 585 F N 4.714 124.729 119.950 0.109 0.000 2.716 585 F HA 0.506 5.033 4.527 0.000 0.000 0.354 585 F C -2.683 173.225 175.800 0.180 0.000 1.168 585 F CA -3.618 54.499 58.000 0.194 0.000 1.045 585 F CB 1.000 40.119 39.000 0.198 0.000 1.311 585 F HN -0.140 nan 8.300 nan 0.000 0.477 586 P HA 0.030 nan 4.420 nan 0.000 0.271 586 P C -0.117 177.363 177.300 0.300 0.000 1.220 586 P CA 0.170 63.478 63.100 0.346 0.000 0.768 586 P CB 0.597 32.384 31.700 0.145 0.000 0.848 587 H N 4.052 123.299 119.070 0.295 0.000 2.948 587 H HA -0.037 4.520 4.556 0.000 0.000 0.351 587 H C 1.519 176.931 175.328 0.141 0.000 1.079 587 H CA 0.586 56.757 56.048 0.204 0.000 1.407 587 H CB 0.559 30.432 29.762 0.183 0.000 1.373 587 H HN 0.480 nan 8.280 nan 0.000 0.605 588 N N 3.675 122.231 118.700 -0.241 0.000 2.133 588 N HA -0.224 4.516 4.740 0.000 0.000 0.193 588 N C 1.701 177.264 175.510 0.088 0.000 1.012 588 N CA 1.535 54.543 53.050 -0.070 0.000 0.871 588 N CB 0.046 38.446 38.487 -0.144 0.000 1.011 588 N HN 0.645 nan 8.380 nan 0.000 0.435 589 R N 0.216 120.859 120.500 0.238 0.000 2.096 589 R HA -0.068 4.272 4.340 0.000 0.000 0.235 589 R C 2.513 178.895 176.300 0.137 0.000 1.127 589 R CA 1.656 57.865 56.100 0.183 0.000 0.968 589 R CB -0.317 30.102 30.300 0.198 0.000 0.861 589 R HN 0.330 nan 8.270 nan 0.000 0.440 590 S N 0.919 116.719 115.700 0.166 0.000 2.402 590 S HA -0.097 4.373 4.470 0.000 0.000 0.229 590 S C 1.918 176.572 174.600 0.090 0.000 1.021 590 S CA 0.614 58.895 58.200 0.134 0.000 0.974 590 S CB -0.299 63.007 63.200 0.176 0.000 0.800 590 S HN 0.037 nan 8.310 nan 0.000 0.484 591 L N 2.201 123.467 121.223 0.073 0.000 1.991 591 L HA -0.189 4.151 4.340 0.000 0.000 0.221 591 L C 2.836 179.723 176.870 0.028 0.000 1.079 591 L CA 2.061 56.922 54.840 0.034 0.000 0.778 591 L CB -1.016 41.054 42.059 0.019 0.000 0.893 591 L HN 0.256 nan 8.230 nan 0.000 0.437 592 E N -0.319 119.901 120.200 0.034 0.000 2.007 592 E HA -0.192 4.158 4.350 0.000 0.000 0.203 592 E C 0.718 177.339 176.600 0.036 0.000 1.020 592 E CA 1.037 57.456 56.400 0.031 0.000 0.845 592 E CB -0.739 28.980 29.700 0.033 0.000 0.779 592 E HN 0.443 nan 8.360 nan 0.000 0.466 593 D N 0.775 121.202 120.400 0.046 0.000 2.348 593 D HA -0.010 4.630 4.640 0.000 0.000 0.253 593 D C 0.475 176.804 176.300 0.049 0.000 1.161 593 D CA -0.000 54.026 54.000 0.044 0.000 0.876 593 D CB 0.668 41.495 40.800 0.046 0.000 1.160 593 D HN -0.131 nan 8.370 nan 0.000 0.459 594 D N 2.683 123.106 120.400 0.040 0.000 2.117 594 D HA -0.153 4.488 4.640 0.000 0.000 0.197 594 D C 1.090 177.419 176.300 0.047 0.000 0.987 594 D CA 0.933 54.958 54.000 0.041 0.000 0.829 594 D CB 0.156 40.974 40.800 0.030 0.000 0.961 594 D HN 0.584 nan 8.370 nan 0.000 0.460 595 D N 0.505 120.930 120.400 0.041 0.000 2.123 595 D HA -0.170 4.470 4.640 0.000 0.000 0.196 595 D C 1.887 178.220 176.300 0.056 0.000 0.992 595 D CA 0.929 54.954 54.000 0.041 0.000 0.833 595 D CB 0.024 40.844 40.800 0.033 0.000 0.954 595 D HN 0.240 nan 8.370 nan 0.000 0.455 596 E N 0.031 120.270 120.200 0.065 0.000 2.150 596 E HA -0.138 4.213 4.350 0.000 0.000 0.193 596 E C 1.873 178.542 176.600 0.114 0.000 0.985 596 E CA 0.524 56.976 56.400 0.087 0.000 0.814 596 E CB 0.001 29.753 29.700 0.088 0.000 0.752 596 E HN 0.019 nan 8.360 nan 0.000 0.466 597 M N 0.760 120.425 119.600 0.109 0.000 2.175 597 M HA -0.091 4.389 4.480 0.000 0.000 0.264 597 M C 1.447 177.837 176.300 0.149 0.000 1.063 597 M CA 1.638 57.022 55.300 0.140 0.000 1.119 597 M CB -0.026 32.635 32.600 0.101 0.000 1.377 597 M HN 0.054 nan 8.290 nan 0.000 0.415 598 E N -0.587 119.671 120.200 0.098 0.000 2.153 598 E HA -0.244 4.106 4.350 0.000 0.000 0.194 598 E C 1.897 178.534 176.600 0.062 0.000 0.988 598 E CA 1.404 57.846 56.400 0.071 0.000 0.811 598 E CB -0.186 29.538 29.700 0.039 0.000 0.746 598 E HN 0.599 nan 8.360 nan 0.000 0.466 599 E N 1.226 121.473 120.200 0.077 0.000 2.077 599 E HA -0.185 4.165 4.350 0.000 0.000 0.193 599 E C 1.901 178.562 176.600 0.100 0.000 0.989 599 E CA 1.092 57.538 56.400 0.077 0.000 0.800 599 E CB 0.118 29.872 29.700 0.088 0.000 0.746 599 E HN 0.110 nan 8.360 nan 0.000 0.452 600 E N 0.212 120.514 120.200 0.170 0.000 2.110 600 E HA -0.187 4.163 4.350 0.000 0.000 0.193 600 E C 2.192 178.851 176.600 0.098 0.000 0.988 600 E CA 0.777 57.342 56.400 0.276 0.000 0.804 600 E CB -0.260 29.705 29.700 0.441 0.000 0.745 600 E HN 0.247 nan 8.360 nan 0.000 0.458 601 R N 0.846 121.347 120.500 0.000 0.000 2.073 601 R HA -0.081 4.259 4.340 0.000 0.000 0.234 601 R C 2.431 178.629 176.300 -0.170 0.000 1.134 601 R CA 1.306 57.237 56.100 -0.282 0.000 0.952 601 R CB 0.002 30.266 30.300 -0.060 0.000 0.850 601 R HN 0.040 nan 8.270 nan 0.000 0.433 602 R N 0.238 120.706 120.500 -0.052 0.000 2.127 602 R HA -0.153 4.187 4.340 0.000 0.000 0.238 602 R C 2.375 178.703 176.300 0.047 0.000 1.134 602 R CA 1.287 57.379 56.100 -0.012 0.000 0.975 602 R CB -0.398 29.892 30.300 -0.017 0.000 0.865 602 R HN 0.311 nan 8.270 nan 0.000 0.447 603 L N 0.087 121.327 121.223 0.028 0.000 2.046 603 L HA -0.199 4.141 4.340 0.000 0.000 0.208 603 L C 2.578 179.520 176.870 0.120 0.000 1.077 603 L CA 1.337 56.189 54.840 0.021 0.000 0.747 603 L CB -0.491 41.563 42.059 -0.008 0.000 0.896 603 L HN 0.275 nan 8.230 nan 0.000 0.432 604 A N -1.007 121.878 122.820 0.109 0.000 1.898 604 A HA -0.297 4.023 4.320 0.000 0.000 0.216 604 A C 2.116 179.700 177.584 0.001 0.000 1.181 604 A CA 1.471 53.503 52.037 -0.008 0.000 0.620 604 A CB -0.889 17.719 19.000 -0.653 0.000 0.819 604 A HN 0.505 nan 8.150 nan 0.000 0.442 605 Y N 0.881 121.105 120.300 -0.125 0.000 2.128 605 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 605 Y C 2.488 178.367 175.900 -0.035 0.000 1.154 605 Y CA 2.438 60.494 58.100 -0.073 0.000 1.149 605 Y CB -0.230 38.190 38.460 -0.067 0.000 0.976 605 Y HN 0.217 nan 8.280 nan 0.000 0.505 606 V N -0.752 119.220 119.914 0.096 0.000 2.548 606 V HA -0.000 4.120 4.120 0.000 0.000 0.249 606 V C 2.188 178.262 176.094 -0.033 0.000 1.055 606 V CA 1.931 64.225 62.300 -0.009 0.000 1.065 606 V CB -1.414 30.432 31.823 0.038 0.000 0.681 606 V HN 0.440 nan 8.190 nan 0.000 0.462 607 G N 0.722 109.526 108.800 0.007 0.000 2.433 607 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 607 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 607 G C 1.542 176.442 174.900 0.000 0.000 1.186 607 G CA 1.399 46.516 45.100 0.029 0.000 0.779 607 G HN 0.554 nan 8.290 nan 0.000 0.543 608 I N 1.514 122.062 120.570 -0.036 0.000 2.226 608 I HA -0.151 4.019 4.170 0.000 0.000 0.245 608 I C 2.795 178.844 176.117 -0.115 0.000 1.100 608 I CA 1.666 62.926 61.300 -0.066 0.000 1.374 608 I CB -0.421 37.531 38.000 -0.079 0.000 1.057 608 I HN 0.291 nan 8.210 nan 0.000 0.413 609 T N -2.080 112.346 114.554 -0.214 0.000 3.361 609 T HA 0.060 4.410 4.350 0.000 0.000 0.251 609 T C 1.505 176.130 174.700 -0.126 0.000 1.131 609 T CA 0.166 62.129 62.100 -0.228 0.000 1.001 609 T CB -0.171 68.445 68.868 -0.421 0.000 1.003 609 T HN 0.069 nan 8.240 nan 0.000 0.558 610 R N 1.133 121.603 120.500 -0.050 0.000 2.280 610 R HA 0.527 4.867 4.340 0.000 0.000 0.195 610 R C 0.921 177.254 176.300 0.056 0.000 0.935 610 R CA 0.050 56.164 56.100 0.023 0.000 1.033 610 R CB -0.234 30.154 30.300 0.148 0.000 0.964 610 R HN 0.560 nan 8.270 nan 0.000 0.489 611 A N 0.378 123.213 122.820 0.024 0.000 2.309 611 A HA 0.310 4.630 4.320 0.000 0.000 0.298 611 A C 0.353 177.932 177.584 -0.010 0.000 1.165 611 A CA -0.437 51.618 52.037 0.030 0.000 0.821 611 A CB 0.737 19.737 19.000 -0.001 0.000 1.102 611 A HN 0.258 nan 8.150 nan 0.000 0.500 612 E N 1.025 121.225 120.200 -0.000 0.000 2.079 612 E HA -0.045 4.305 4.350 0.000 0.000 0.191 612 E C 1.043 177.631 176.600 -0.020 0.000 0.961 612 E CA 1.051 57.439 56.400 -0.019 0.000 0.823 612 E CB 0.230 29.920 29.700 -0.017 0.000 0.789 612 E HN 0.869 nan 8.360 nan 0.000 0.459 613 E N 0.279 120.470 120.200 -0.015 0.000 2.279 613 E HA 0.110 4.460 4.350 0.000 0.000 0.199 613 E C 0.023 176.600 176.600 -0.038 0.000 0.893 613 E CA 0.234 56.620 56.400 -0.022 0.000 0.978 613 E CB 0.689 30.380 29.700 -0.014 0.000 0.964 613 E HN 0.055 nan 8.360 nan 0.000 0.486 614 E N 0.978 121.146 120.200 -0.053 0.000 2.238 614 E HA 0.504 4.854 4.350 0.000 0.000 0.267 614 E C -1.226 175.298 176.600 -0.126 0.000 0.887 614 E CA -0.418 55.927 56.400 -0.092 0.000 0.769 614 E CB 2.741 32.371 29.700 -0.116 0.000 1.187 614 E HN -0.039 nan 8.360 nan 0.000 0.416 615 L N 2.957 124.099 121.223 -0.136 0.000 2.386 615 L HA 0.635 4.975 4.340 0.000 0.000 0.271 615 L C -1.396 175.364 176.870 -0.183 0.000 0.993 615 L CA -1.004 53.751 54.840 -0.142 0.000 0.819 615 L CB 1.950 43.961 42.059 -0.079 0.000 1.294 615 L HN 0.461 nan 8.230 nan 0.000 0.414 616 V N 5.881 125.649 119.914 -0.244 0.000 2.686 616 V HA 0.577 4.697 4.120 0.000 0.000 0.306 616 V C -1.319 174.751 176.094 -0.039 0.000 1.065 616 V CA -0.438 61.751 62.300 -0.186 0.000 0.894 616 V CB 2.076 33.689 31.823 -0.350 0.000 1.004 616 V HN 0.676 nan 8.190 nan 0.000 0.424 617 L N 5.684 126.918 121.223 0.017 0.000 2.334 617 L HA 0.908 5.249 4.340 0.000 0.000 0.273 617 L C 0.069 176.988 176.870 0.082 0.000 1.013 617 L CA -0.458 54.421 54.840 0.065 0.000 0.816 617 L CB 2.344 44.433 42.059 0.049 0.000 1.278 617 L HN 0.912 nan 8.230 nan 0.000 0.431 618 T N -1.613 112.999 114.554 0.098 0.000 2.900 618 T HA 0.724 5.074 4.350 0.000 0.000 0.303 618 T C -0.530 174.211 174.700 0.067 0.000 1.142 618 T CA -0.732 61.417 62.100 0.082 0.000 1.007 618 T CB 1.999 70.926 68.868 0.098 0.000 1.156 618 T HN 0.709 nan 8.240 nan 0.000 0.490 619 S N 0.478 116.205 115.700 0.044 0.000 2.697 619 S HA 0.935 5.405 4.470 0.000 0.000 0.289 619 S C -0.923 173.688 174.600 0.017 0.000 1.149 619 S CA -0.852 57.368 58.200 0.033 0.000 0.850 619 S CB 1.508 64.721 63.200 0.022 0.000 1.151 619 S HN 1.659 nan 8.310 nan 0.000 0.491 620 A N 0.154 122.977 122.820 0.005 0.000 2.371 620 A HA 0.626 4.946 4.320 0.000 0.000 0.311 620 A C 0.409 177.987 177.584 -0.011 0.000 1.068 620 A CA -0.783 51.251 52.037 -0.005 0.000 0.744 620 A CB 1.331 20.323 19.000 -0.015 0.000 1.239 620 A HN 0.862 nan 8.150 nan 0.000 0.435 621 Q N 0.623 120.416 119.800 -0.011 0.000 2.172 621 Q HA 0.072 4.412 4.340 0.000 0.000 0.200 621 Q C 0.395 176.384 176.000 -0.018 0.000 0.964 621 Q CA 1.062 56.857 55.803 -0.013 0.000 0.855 621 Q CB 0.195 28.927 28.738 -0.010 0.000 0.918 621 Q HN 0.756 nan 8.270 nan 0.000 0.444 622 M N 0.519 120.107 119.600 -0.020 0.000 2.393 622 M HA 0.382 4.862 4.480 0.000 0.000 0.299 622 M C -1.709 174.571 176.300 -0.034 0.000 1.103 622 M CA -0.667 54.617 55.300 -0.026 0.000 0.910 622 M CB 1.869 34.456 32.600 -0.021 0.000 1.659 622 M HN -0.048 nan 8.290 nan 0.000 0.445 623 R N 1.833 122.305 120.500 -0.047 0.000 2.698 623 R HA 0.693 5.033 4.340 0.000 0.000 0.275 623 R C -1.847 174.406 176.300 -0.079 0.000 1.001 623 R CA -0.768 55.294 56.100 -0.064 0.000 0.896 623 R CB 1.996 32.249 30.300 -0.079 0.000 1.218 623 R HN 0.536 nan 8.270 nan 0.000 0.462 624 T N 3.602 118.106 114.554 -0.083 0.000 2.756 624 T HA 0.470 4.820 4.350 0.000 0.000 0.290 624 T C -1.192 173.422 174.700 -0.143 0.000 0.985 624 T CA -0.518 61.529 62.100 -0.088 0.000 0.955 624 T CB 0.799 69.636 68.868 -0.052 0.000 0.930 624 T HN 0.421 nan 8.240 nan 0.000 0.451 625 L N 4.502 125.581 121.223 -0.240 0.000 2.422 625 L HA 0.604 4.945 4.340 0.000 0.000 0.264 625 L C -0.781 175.803 176.870 -0.478 0.000 0.984 625 L CA -0.586 53.984 54.840 -0.450 0.000 0.819 625 L CB 0.833 42.448 42.059 -0.739 0.000 1.330 625 L HN 0.653 nan 8.230 nan 0.000 0.410 626 F N 3.740 123.697 119.950 0.011 0.000 3.090 626 F HA -0.087 4.440 4.527 0.000 0.000 0.282 626 F C 1.555 177.360 175.800 0.008 0.000 0.923 626 F CA 0.941 58.948 58.000 0.012 0.000 0.977 626 F CB -2.367 36.643 39.000 0.016 0.000 0.954 626 F HN 0.905 nan 8.300 nan 0.000 0.695 627 G N -0.646 108.212 108.800 0.096 0.000 2.205 627 G HA2 -0.397 3.563 3.960 0.000 0.000 0.269 627 G HA3 -0.397 3.563 3.960 0.000 0.000 0.269 627 G C 0.201 175.128 174.900 0.044 0.000 0.977 627 G CA 0.708 45.843 45.100 0.058 0.000 0.652 627 G HN 1.101 nan 8.290 nan 0.000 0.539 628 N N -0.318 118.409 118.700 0.045 0.000 2.430 628 N HA 0.655 5.395 4.740 0.000 0.000 0.298 628 N C -0.460 175.038 175.510 -0.020 0.000 1.130 628 N CA -1.299 51.767 53.050 0.027 0.000 0.894 628 N CB 1.284 39.809 38.487 0.063 0.000 1.209 628 N HN 0.175 nan 8.380 nan 0.000 0.503 629 I N 0.652 121.214 120.570 -0.014 0.000 2.336 629 I HA 0.243 4.413 4.170 0.000 0.000 0.292 629 I C -0.121 175.981 176.117 -0.025 0.000 0.991 629 I CA -0.492 60.792 61.300 -0.026 0.000 1.227 629 I CB 0.904 38.894 38.000 -0.016 0.000 1.366 629 I HN 0.585 nan 8.210 nan 0.000 0.466 630 Q N 6.271 126.048 119.800 -0.038 0.000 2.421 630 Q HA 0.707 5.047 4.340 0.000 0.000 0.280 630 Q C -1.528 174.452 176.000 -0.033 0.000 1.085 630 Q CA -1.084 54.699 55.803 -0.034 0.000 0.807 630 Q CB 2.838 31.551 28.738 -0.042 0.000 1.405 630 Q HN 0.521 nan 8.270 nan 0.000 0.419 631 M N 2.442 122.027 119.600 -0.026 0.000 2.006 631 M HA 0.387 4.867 4.480 0.000 0.000 0.314 631 M C -1.503 174.782 176.300 -0.024 0.000 0.926 631 M CA -0.560 54.726 55.300 -0.024 0.000 0.906 631 M CB 1.381 33.970 32.600 -0.019 0.000 1.422 631 M HN 0.524 nan 8.290 nan 0.000 0.397 632 D N 3.815 124.199 120.400 -0.027 0.000 2.181 632 D HA 0.470 5.110 4.640 0.000 0.000 0.248 632 D C -2.285 173.998 176.300 -0.029 0.000 1.020 632 D CA -1.174 52.809 54.000 -0.028 0.000 0.891 632 D CB 1.311 42.093 40.800 -0.030 0.000 1.187 632 D HN 0.198 nan 8.370 nan 0.000 0.443 633 P HA 0.105 nan 4.420 nan 0.000 0.266 633 P C -2.487 174.786 177.300 -0.046 0.000 1.193 633 P CA -0.646 62.429 63.100 -0.041 0.000 0.770 633 P CB -0.325 31.345 31.700 -0.051 0.000 0.836 634 P HA -0.000 nan 4.420 nan 0.000 0.268 634 P C 0.004 177.251 177.300 -0.089 0.000 1.208 634 P CA 0.056 63.128 63.100 -0.047 0.000 0.777 634 P CB 0.353 32.032 31.700 -0.036 0.000 0.875 635 S N 1.597 117.235 115.700 -0.104 0.000 2.572 635 S HA 0.016 4.486 4.470 0.000 0.000 0.279 635 S C 1.612 176.039 174.600 -0.289 0.000 1.341 635 S CA -0.402 57.662 58.200 -0.226 0.000 1.043 635 S CB 0.184 63.261 63.200 -0.205 0.000 0.887 635 S HN 0.480 nan 8.310 nan 0.000 0.516 636 R N 2.825 123.041 120.500 -0.474 0.000 2.159 636 R HA -0.107 4.233 4.340 0.000 0.000 0.237 636 R C 1.166 177.281 176.300 -0.308 0.000 1.131 636 R CA 1.824 57.685 56.100 -0.397 0.000 0.982 636 R CB -0.721 29.306 30.300 -0.454 0.000 0.868 636 R HN 0.624 nan 8.270 nan 0.000 0.453 637 F N 1.711 121.579 119.950 -0.136 0.000 2.269 637 F HA -0.020 4.507 4.527 0.000 0.000 0.301 637 F C 2.096 177.840 175.800 -0.094 0.000 1.082 637 F CA 0.416 58.334 58.000 -0.136 0.000 1.360 637 F CB -0.562 38.296 39.000 -0.237 0.000 1.041 637 F HN -0.066 nan 8.300 nan 0.000 0.512 638 L N 0.289 121.535 121.223 0.038 0.000 2.093 638 L HA -0.210 4.130 4.340 0.000 0.000 0.208 638 L C 2.232 179.105 176.870 0.005 0.000 1.085 638 L CA 1.685 56.535 54.840 0.018 0.000 0.755 638 L CB -0.671 41.384 42.059 -0.006 0.000 0.904 638 L HN 0.320 nan 8.230 nan 0.000 0.435 639 N N -0.346 118.345 118.700 -0.014 0.000 2.383 639 N HA -0.111 4.629 4.740 0.000 0.000 0.192 639 N C 1.086 176.600 175.510 0.007 0.000 1.141 639 N CA 0.298 53.341 53.050 -0.011 0.000 0.851 639 N CB 0.272 38.742 38.487 -0.029 0.000 0.976 639 N HN 0.482 nan 8.380 nan 0.000 0.465 640 E N 0.284 120.504 120.200 0.034 0.000 2.364 640 E HA 0.229 4.579 4.350 0.000 0.000 0.196 640 E C 0.185 176.808 176.600 0.037 0.000 0.990 640 E CA -0.117 56.315 56.400 0.052 0.000 0.886 640 E CB 0.673 30.439 29.700 0.110 0.000 0.866 640 E HN 0.400 nan 8.360 nan 0.000 0.493 641 I N 4.371 124.956 120.570 0.024 0.000 2.533 641 I HA 0.056 4.226 4.170 0.000 0.000 0.284 641 I C -2.019 174.081 176.117 -0.030 0.000 1.109 641 I CA -1.932 59.363 61.300 -0.008 0.000 1.412 641 I CB 0.268 38.257 38.000 -0.018 0.000 1.396 641 I HN -0.181 nan 8.210 nan 0.000 0.543 642 P HA -0.045 nan 4.420 nan 0.000 0.260 642 P C 0.490 177.720 177.300 -0.117 0.000 1.185 642 P CA 0.044 63.107 63.100 -0.062 0.000 0.763 642 P CB 0.859 32.516 31.700 -0.072 0.000 0.776 643 A N 4.361 127.172 122.820 -0.016 0.000 1.986 643 A HA -0.239 4.081 4.320 0.000 0.000 0.220 643 A C 1.958 179.548 177.584 0.009 0.000 1.171 643 A CA 1.734 53.771 52.037 -0.001 0.000 0.640 643 A CB -1.503 17.518 19.000 0.035 0.000 0.811 643 A HN 0.793 nan 8.150 nan 0.000 0.451 644 H N -0.863 118.208 119.070 0.003 0.000 2.545 644 H HA 0.087 4.643 4.556 0.000 0.000 0.282 644 H C 1.556 176.884 175.328 -0.000 0.000 1.020 644 H CA 1.175 57.223 56.048 0.001 0.000 1.243 644 H CB -0.445 29.318 29.762 0.001 0.000 1.377 644 H HN 0.486 nan 8.280 nan 0.000 0.581 645 L N 0.661 121.670 121.223 -0.356 0.000 2.270 645 L HA 0.139 4.479 4.340 0.000 0.000 0.210 645 L C 0.827 177.636 176.870 -0.102 0.000 1.104 645 L CA 0.160 54.853 54.840 -0.246 0.000 0.804 645 L CB 0.084 41.967 42.059 -0.293 0.000 0.937 645 L HN 0.099 nan 8.230 nan 0.000 0.450 646 L N 0.937 122.116 121.223 -0.074 0.000 2.265 646 L HA 0.201 4.541 4.340 0.000 0.000 0.288 646 L C 0.267 177.128 176.870 -0.015 0.000 1.058 646 L CA 0.043 54.861 54.840 -0.038 0.000 0.809 646 L CB 1.210 43.251 42.059 -0.029 0.000 1.179 646 L HN 0.049 nan 8.230 nan 0.000 0.429 647 E N 2.500 122.692 120.200 -0.013 0.000 2.081 647 E HA 0.197 4.547 4.350 0.000 0.000 0.281 647 E C -0.888 175.710 176.600 -0.003 0.000 0.986 647 E CA -0.511 55.886 56.400 -0.004 0.000 0.796 647 E CB 0.960 30.656 29.700 -0.007 0.000 1.085 647 E HN 0.466 nan 8.360 nan 0.000 0.398 648 T N 3.287 117.842 114.554 0.002 0.000 2.794 648 T HA 0.441 4.791 4.350 0.000 0.000 0.296 648 T C 0.184 174.888 174.700 0.007 0.000 0.949 648 T CA 0.342 62.445 62.100 0.005 0.000 1.101 648 T CB 1.073 69.944 68.868 0.005 0.000 0.905 648 T HN 0.837 nan 8.240 nan 0.000 0.516 649 A N 3.262 126.088 122.820 0.010 0.000 6.421 649 A HA 0.041 4.361 4.320 0.000 0.000 0.320 649 A C 0.610 178.203 177.584 0.015 0.000 1.965 649 A CA 0.461 52.507 52.037 0.015 0.000 0.917 649 A CB -1.316 17.692 19.000 0.014 0.000 1.165 649 A HN 1.417 nan 8.150 nan 0.000 0.431 650 S N -0.584 115.126 115.700 0.018 0.000 2.508 650 S HA 0.478 4.948 4.470 0.000 0.000 0.182 650 S C -0.431 174.180 174.600 0.018 0.000 0.683 650 S CA 1.104 59.314 58.200 0.017 0.000 0.912 650 S CB -0.468 62.743 63.200 0.019 0.000 1.441 650 S HN 2.117 nan 8.310 nan 0.000 0.414 651 R N 0.000 120.508 120.500 0.014 0.000 2.786 651 R HA 0.000 4.340 4.340 0.000 0.000 0.208 651 R CA 0.000 56.107 56.100 0.012 0.000 0.921 651 R CB 0.000 30.307 30.300 0.012 0.000 0.687 651 R HN 0.000 nan 8.270 nan 0.000 0.535