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 3kur_1_F DATA FIRST_RESID 544 DATA SEQUENCE PLTASMLASA PPQEQKQMLG ERLFPLIQAM HPTLAGKITG MLLEIDNSEL DATA SEQUENCE LHMLESPESL RSKVDEAVAV LQ 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 544 P HA 0.000 nan 4.420 nan 0.000 0.000 544 P C 0.000 177.306 177.300 0.009 0.000 0.000 544 P CA 0.000 63.105 63.100 0.008 0.000 0.000 544 P CB 0.000 31.704 31.700 0.007 0.000 0.000 545 L N 2.624 123.853 121.223 0.010 0.000 2.356 545 L HA 0.436 4.776 4.340 -0.000 0.000 0.264 545 L C 0.245 177.122 176.870 0.011 0.000 1.029 545 L CA -0.099 54.748 54.840 0.011 0.000 0.897 545 L CB 0.871 42.938 42.059 0.013 0.000 1.256 545 L HN 0.752 nan 8.230 nan 0.000 0.444 546 T N -0.625 113.935 114.554 0.011 0.000 2.927 546 T HA 0.451 4.800 4.350 -0.000 0.000 0.281 546 T C 1.324 176.032 174.700 0.013 0.000 0.998 546 T CA 0.026 62.133 62.100 0.011 0.000 1.019 546 T CB 1.986 70.860 68.868 0.010 0.000 1.061 546 T HN 0.457 nan 8.240 nan 0.000 0.518 547 A N 1.431 124.260 122.820 0.015 0.000 1.978 547 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 547 A C 2.598 180.190 177.584 0.013 0.000 1.170 547 A CA 2.358 54.405 52.037 0.017 0.000 0.636 547 A CB -1.481 17.530 19.000 0.019 0.000 0.810 547 A HN 1.173 nan 8.150 nan 0.000 0.448 548 S N -0.358 115.349 115.700 0.011 0.000 2.357 548 S HA -0.126 4.344 4.470 -0.000 0.000 0.221 548 S C 2.003 176.608 174.600 0.008 0.000 1.031 548 S CA 1.531 59.736 58.200 0.009 0.000 0.982 548 S CB -0.652 62.552 63.200 0.007 0.000 0.853 548 S HN 0.496 nan 8.310 nan 0.000 0.458 549 M N 0.628 120.233 119.600 0.008 0.000 2.213 549 M HA 0.064 4.543 4.480 -0.000 0.000 0.263 549 M C 2.233 178.538 176.300 0.008 0.000 1.062 549 M CA 1.094 56.399 55.300 0.008 0.000 1.105 549 M CB -0.568 32.036 32.600 0.008 0.000 1.385 549 M HN 0.325 nan 8.290 nan 0.000 0.417 550 L N 0.672 121.901 121.223 0.010 0.000 2.044 550 L HA -0.008 4.332 4.340 -0.000 0.000 0.205 550 L C 2.627 179.503 176.870 0.009 0.000 1.075 550 L CA 1.911 56.757 54.840 0.011 0.000 0.747 550 L CB -0.730 41.337 42.059 0.014 0.000 0.903 550 L HN 0.198 nan 8.230 nan 0.000 0.435 551 A N -1.055 121.771 122.820 0.009 0.000 1.972 551 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 551 A C 2.320 179.907 177.584 0.006 0.000 1.169 551 A CA 1.696 53.737 52.037 0.007 0.000 0.635 551 A CB -0.992 18.012 19.000 0.007 0.000 0.810 551 A HN 0.626 nan 8.150 nan 0.000 0.446 552 S N -0.924 114.779 115.700 0.006 0.000 2.603 552 S HA 0.524 4.993 4.470 -0.000 0.000 0.220 552 S C 0.677 175.279 174.600 0.004 0.000 0.967 552 S CA 0.279 58.481 58.200 0.004 0.000 0.920 552 S CB -0.495 62.707 63.200 0.004 0.000 0.773 552 S HN 0.847 nan 8.310 nan 0.000 0.529 553 A N 2.127 124.950 122.820 0.004 0.000 2.325 553 A HA 0.781 5.101 4.320 -0.000 0.000 0.333 553 A C -2.778 174.808 177.584 0.003 0.000 1.155 553 A CA -2.242 49.797 52.037 0.004 0.000 0.814 553 A CB 0.391 19.393 19.000 0.004 0.000 1.206 553 A HN 0.242 nan 8.150 nan 0.000 0.482 554 P HA 0.123 nan 4.420 nan 0.000 0.268 554 P C -1.958 175.343 177.300 0.002 0.000 1.208 554 P CA -0.860 62.240 63.100 0.001 0.000 0.777 554 P CB 0.088 31.788 31.700 0.000 0.000 0.875 555 P HA -0.247 nan 4.420 nan 0.000 0.216 555 P C 1.543 178.844 177.300 0.002 0.000 1.153 555 P CA 1.655 64.757 63.100 0.002 0.000 0.858 555 P CB -0.226 31.474 31.700 0.001 0.000 0.789 556 Q N 0.269 120.069 119.800 -0.000 0.000 2.172 556 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 556 Q C 1.984 177.982 176.000 -0.002 0.000 0.964 556 Q CA 1.622 57.424 55.803 -0.002 0.000 0.855 556 Q CB -1.219 27.517 28.738 -0.004 0.000 0.918 556 Q HN 0.346 nan 8.270 nan 0.000 0.444 557 E N 0.896 121.095 120.200 -0.001 0.000 2.072 557 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 557 E C 2.090 178.692 176.600 0.003 0.000 0.985 557 E CA 0.961 57.360 56.400 -0.001 0.000 0.801 557 E CB 0.093 29.793 29.700 -0.000 0.000 0.750 557 E HN 0.536 nan 8.360 nan 0.000 0.452 558 Q N 0.180 119.983 119.800 0.004 0.000 2.133 558 Q HA -0.210 4.130 4.340 -0.000 0.000 0.208 558 Q C 2.236 178.241 176.000 0.009 0.000 0.991 558 Q CA 1.514 57.322 55.803 0.007 0.000 0.867 558 Q CB -0.065 28.677 28.738 0.008 0.000 0.911 558 Q HN 0.129 nan 8.270 nan 0.000 0.417 559 K N 0.479 120.883 120.400 0.007 0.000 2.057 559 K HA -0.178 4.141 4.320 -0.000 0.000 0.206 559 K C 2.090 178.694 176.600 0.007 0.000 1.050 559 K CA 1.297 57.589 56.287 0.008 0.000 0.935 559 K CB -0.144 32.359 32.500 0.005 0.000 0.715 559 K HN 0.161 nan 8.250 nan 0.000 0.439 560 Q N 1.181 120.981 119.800 0.001 0.000 2.167 560 Q HA -0.043 4.296 4.340 -0.000 0.000 0.202 560 Q C 1.930 177.933 176.000 0.005 0.000 0.970 560 Q CA 1.472 57.273 55.803 -0.003 0.000 0.855 560 Q CB -0.089 28.642 28.738 -0.012 0.000 0.911 560 Q HN 0.270 nan 8.270 nan 0.000 0.438 561 M N -0.610 118.995 119.600 0.009 0.000 2.123 561 M HA -0.052 4.427 4.480 -0.000 0.000 0.263 561 M C 1.987 178.300 176.300 0.022 0.000 1.069 561 M CA 1.214 56.522 55.300 0.014 0.000 1.133 561 M CB -0.282 32.325 32.600 0.012 0.000 1.356 561 M HN 0.160 nan 8.290 nan 0.000 0.415 562 L N 0.160 121.396 121.223 0.022 0.000 2.083 562 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 562 L C 2.769 179.665 176.870 0.043 0.000 1.083 562 L CA 1.304 56.161 54.840 0.029 0.000 0.752 562 L CB -1.382 40.693 42.059 0.027 0.000 0.899 562 L HN 0.449 nan 8.230 nan 0.000 0.433 563 G N -0.177 108.647 108.800 0.040 0.000 2.513 563 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.219 563 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.219 563 G C 1.432 176.384 174.900 0.086 0.000 1.160 563 G CA 0.961 46.095 45.100 0.056 0.000 0.767 563 G HN 0.447 nan 8.290 nan 0.000 0.571 564 E N -0.286 119.949 120.200 0.058 0.000 2.204 564 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 564 E C 2.785 179.435 176.600 0.084 0.000 0.990 564 E CA 0.523 56.965 56.400 0.069 0.000 0.821 564 E CB 0.032 29.756 29.700 0.039 0.000 0.750 564 E HN 0.192 nan 8.360 nan 0.000 0.477 565 R N 0.124 120.664 120.500 0.066 0.000 2.112 565 R HA 0.110 4.450 4.340 -0.000 0.000 0.216 565 R C 2.108 178.445 176.300 0.061 0.000 1.080 565 R CA 0.401 56.532 56.100 0.053 0.000 0.996 565 R CB -0.184 30.135 30.300 0.032 0.000 0.902 565 R HN 0.130 nan 8.270 nan 0.000 0.449 566 L N -0.550 120.722 121.223 0.082 0.000 2.162 566 L HA 0.024 4.364 4.340 -0.000 0.000 0.205 566 L C 1.720 178.648 176.870 0.097 0.000 1.086 566 L CA 0.950 55.834 54.840 0.072 0.000 0.778 566 L CB -0.183 41.919 42.059 0.072 0.000 0.928 566 L HN 0.165 nan 8.230 nan 0.000 0.446 567 F N 2.453 122.406 119.950 0.004 0.000 2.051 567 F HA -0.087 4.440 4.527 -0.000 0.000 0.296 567 F C -0.608 175.198 175.800 0.010 0.000 1.122 567 F CA 1.478 59.483 58.000 0.007 0.000 1.201 567 F CB -1.644 37.360 39.000 0.007 0.000 0.978 567 F HN 0.052 nan 8.300 nan 0.000 0.472 568 P HA -0.202 nan 4.420 nan 0.000 0.216 568 P C 2.293 179.502 177.300 -0.152 0.000 1.150 568 P CA 1.625 64.641 63.100 -0.139 0.000 0.837 568 P CB -0.230 31.480 31.700 0.018 0.000 0.786 569 L N -0.825 120.348 121.223 -0.083 0.000 1.989 569 L HA -0.181 4.158 4.340 -0.000 0.000 0.211 569 L C 2.554 179.366 176.870 -0.097 0.000 1.071 569 L CA 1.601 56.400 54.840 -0.068 0.000 0.749 569 L CB -0.699 41.341 42.059 -0.031 0.000 0.890 569 L HN -0.140 nan 8.230 nan 0.000 0.431 570 I N -0.782 119.714 120.570 -0.123 0.000 2.252 570 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 570 I C 2.469 178.484 176.117 -0.169 0.000 1.102 570 I CA 1.335 62.567 61.300 -0.114 0.000 1.385 570 I CB -1.240 36.708 38.000 -0.088 0.000 1.064 570 I HN 0.461 nan 8.210 nan 0.000 0.414 571 Q N 0.714 120.293 119.800 -0.368 0.000 2.133 571 Q HA -0.233 4.107 4.340 -0.000 0.000 0.208 571 Q C 2.296 178.188 176.000 -0.179 0.000 0.991 571 Q CA 2.547 58.134 55.803 -0.360 0.000 0.867 571 Q CB -0.049 28.341 28.738 -0.580 0.000 0.911 571 Q HN 0.548 nan 8.270 nan 0.000 0.417 572 A N -0.295 122.440 122.820 -0.141 0.000 1.968 572 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 572 A C 1.857 179.410 177.584 -0.053 0.000 1.169 572 A CA 1.326 53.313 52.037 -0.083 0.000 0.638 572 A CB -0.267 18.694 19.000 -0.066 0.000 0.812 572 A HN 0.420 nan 8.150 nan 0.000 0.446 573 M N -2.340 117.240 119.600 -0.033 0.000 2.435 573 M HA 0.103 4.583 4.480 -0.000 0.000 0.265 573 M C 0.614 176.946 176.300 0.054 0.000 1.104 573 M CA 0.820 56.124 55.300 0.008 0.000 1.140 573 M CB 0.421 33.034 32.600 0.022 0.000 1.372 573 M HN 0.436 nan 8.290 nan 0.000 0.456 574 H N 0.270 119.298 119.070 -0.070 0.000 2.838 574 H HA 0.170 4.726 4.556 -0.000 0.000 0.234 574 H C -2.403 172.883 175.328 -0.071 0.000 1.397 574 H CA -0.888 55.126 56.048 -0.056 0.000 1.470 574 H CB 1.023 30.760 29.762 -0.043 0.000 1.974 574 H HN -0.069 nan 8.280 nan 0.000 0.625 575 P HA -0.117 nan 4.420 nan 0.000 0.222 575 P C 1.346 178.654 177.300 0.014 0.000 1.147 575 P CA 0.895 63.964 63.100 -0.052 0.000 0.790 575 P CB 0.323 31.979 31.700 -0.074 0.000 0.780 576 T N 1.315 115.878 114.554 0.015 0.000 2.529 576 T HA -0.109 4.240 4.350 -0.000 0.000 0.261 576 T C 1.280 176.060 174.700 0.132 0.000 1.110 576 T CA 0.911 63.045 62.100 0.057 0.000 1.192 576 T CB -0.639 68.231 68.868 0.004 0.000 0.864 576 T HN -0.012 nan 8.240 nan 0.000 0.407 577 L N 1.387 122.738 121.223 0.213 0.000 3.036 577 L HA 0.498 4.837 4.340 -0.000 0.000 0.237 577 L C 1.978 178.916 176.870 0.114 0.000 1.319 577 L CA -0.314 54.601 54.840 0.125 0.000 1.112 577 L CB -1.534 40.575 42.059 0.085 0.000 1.480 577 L HN 0.283 nan 8.230 nan 0.000 0.506 578 A N 0.655 123.548 122.820 0.121 0.000 1.873 578 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 578 A C 2.302 180.010 177.584 0.208 0.000 1.193 578 A CA 2.009 54.090 52.037 0.073 0.000 0.629 578 A CB -0.722 18.209 19.000 -0.114 0.000 0.826 578 A HN 0.479 nan 8.150 nan 0.000 0.447 579 G N -0.800 108.220 108.800 0.367 0.000 2.442 579 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 579 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 579 G C 1.688 176.688 174.900 0.167 0.000 1.141 579 G CA 1.286 46.606 45.100 0.366 0.000 0.763 579 G HN 0.576 nan 8.290 nan 0.000 0.554 580 K N -0.255 120.213 120.400 0.114 0.000 2.103 580 K HA 0.151 4.471 4.320 -0.000 0.000 0.204 580 K C 2.383 179.010 176.600 0.046 0.000 1.052 580 K CA 0.583 56.907 56.287 0.063 0.000 0.945 580 K CB -0.164 32.363 32.500 0.045 0.000 0.722 580 K HN 0.326 nan 8.250 nan 0.000 0.443 581 I N 0.419 121.013 120.570 0.039 0.000 2.252 581 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 581 I C 2.026 178.161 176.117 0.030 0.000 1.102 581 I CA 1.216 62.515 61.300 -0.001 0.000 1.385 581 I CB -0.338 37.627 38.000 -0.060 0.000 1.064 581 I HN 0.167 nan 8.210 nan 0.000 0.414 582 T N 0.443 115.049 114.554 0.087 0.000 2.708 582 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 582 T C 1.960 176.707 174.700 0.078 0.000 1.037 582 T CA 1.568 63.736 62.100 0.114 0.000 1.146 582 T CB -0.803 68.222 68.868 0.261 0.000 0.865 582 T HN 0.580 nan 8.240 nan 0.000 0.435 583 G N 1.256 110.098 108.800 0.070 0.000 2.469 583 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 583 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 583 G C 1.570 176.485 174.900 0.025 0.000 1.150 583 G CA 0.977 46.099 45.100 0.037 0.000 0.763 583 G HN 0.418 nan 8.290 nan 0.000 0.561 584 M N -0.540 119.073 119.600 0.021 0.000 2.077 584 M HA 0.047 4.526 4.480 -0.000 0.000 0.261 584 M C 2.443 178.749 176.300 0.011 0.000 1.070 584 M CA 0.855 56.161 55.300 0.010 0.000 1.125 584 M CB -0.413 32.188 32.600 0.001 0.000 1.339 584 M HN 0.114 nan 8.290 nan 0.000 0.409 585 L N 0.465 121.697 121.223 0.014 0.000 2.127 585 L HA -0.165 4.174 4.340 -0.000 0.000 0.211 585 L C 2.170 179.052 176.870 0.020 0.000 1.089 585 L CA 1.676 56.525 54.840 0.015 0.000 0.757 585 L CB -0.933 41.135 42.059 0.015 0.000 0.899 585 L HN 0.315 nan 8.230 nan 0.000 0.434 586 L N -1.009 120.228 121.223 0.024 0.000 2.376 586 L HA -0.114 4.226 4.340 -0.000 0.000 0.219 586 L C 2.166 179.046 176.870 0.016 0.000 1.133 586 L CA 0.335 55.188 54.840 0.022 0.000 0.816 586 L CB -0.504 41.569 42.059 0.023 0.000 0.933 586 L HN 0.247 nan 8.230 nan 0.000 0.449 587 E N 0.604 120.812 120.200 0.013 0.000 2.331 587 E HA -0.067 4.283 4.350 -0.000 0.000 0.199 587 E C 0.920 177.526 176.600 0.010 0.000 1.008 587 E CA 0.540 56.946 56.400 0.009 0.000 0.843 587 E CB -0.170 29.535 29.700 0.007 0.000 0.761 587 E HN 0.493 nan 8.360 nan 0.000 0.507 588 I N 1.916 122.494 120.570 0.013 0.000 2.836 588 I HA -0.068 4.102 4.170 -0.000 0.000 0.285 588 I C 1.040 177.166 176.117 0.015 0.000 1.174 588 I CA -0.212 61.097 61.300 0.015 0.000 1.405 588 I CB 0.300 38.313 38.000 0.020 0.000 1.385 588 I HN -0.166 nan 8.210 nan 0.000 0.594 589 D N 4.878 125.286 120.400 0.014 0.000 2.570 589 D HA -0.109 4.531 4.640 -0.000 0.000 0.243 589 D C 0.961 177.272 176.300 0.019 0.000 1.171 589 D CA 0.307 54.315 54.000 0.013 0.000 0.879 589 D CB 0.522 41.327 40.800 0.009 0.000 1.143 589 D HN 0.436 nan 8.370 nan 0.000 0.511 590 N N 1.968 120.678 118.700 0.017 0.000 2.049 590 N HA -0.229 4.510 4.740 -0.000 0.000 0.198 590 N C 1.804 177.332 175.510 0.030 0.000 1.030 590 N CA 2.033 55.096 53.050 0.022 0.000 0.870 590 N CB -0.379 38.118 38.487 0.017 0.000 1.045 590 N HN 0.452 nan 8.380 nan 0.000 0.434 591 S N 0.327 116.043 115.700 0.027 0.000 2.383 591 S HA -0.040 4.430 4.470 -0.000 0.000 0.227 591 S C 1.687 176.322 174.600 0.058 0.000 1.026 591 S CA 0.695 58.916 58.200 0.036 0.000 0.981 591 S CB -0.178 63.034 63.200 0.020 0.000 0.818 591 S HN 0.220 nan 8.310 nan 0.000 0.472 592 E N 1.544 121.771 120.200 0.045 0.000 2.077 592 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 592 E C 2.008 178.674 176.600 0.110 0.000 0.989 592 E CA 0.823 57.267 56.400 0.072 0.000 0.800 592 E CB -0.359 29.364 29.700 0.038 0.000 0.746 592 E HN 0.511 nan 8.360 nan 0.000 0.452 593 L N 0.321 121.584 121.223 0.067 0.000 2.046 593 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 593 L C 2.595 179.496 176.870 0.052 0.000 1.077 593 L CA 0.541 55.413 54.840 0.053 0.000 0.747 593 L CB -0.299 41.782 42.059 0.036 0.000 0.896 593 L HN 0.187 nan 8.230 nan 0.000 0.432 594 L N -0.506 120.753 121.223 0.060 0.000 2.017 594 L HA -0.294 4.045 4.340 -0.000 0.000 0.208 594 L C 2.674 179.582 176.870 0.063 0.000 1.073 594 L CA 1.960 56.831 54.840 0.052 0.000 0.745 594 L CB -1.057 41.032 42.059 0.050 0.000 0.894 594 L HN 0.344 nan 8.230 nan 0.000 0.432 595 H N -0.701 118.372 119.070 0.004 0.000 2.353 595 H HA -0.227 4.328 4.556 -0.001 0.000 0.298 595 H C 2.049 177.379 175.328 0.003 0.000 1.103 595 H CA 2.400 58.450 56.048 0.003 0.000 1.293 595 H CB 0.030 29.793 29.762 0.003 0.000 1.372 595 H HN 0.380 nan 8.280 nan 0.000 0.501 596 M N 0.178 119.728 119.600 -0.083 0.000 2.117 596 M HA -0.152 4.327 4.480 -0.000 0.000 0.262 596 M C 2.786 179.015 176.300 -0.119 0.000 1.065 596 M CA 1.192 56.414 55.300 -0.130 0.000 1.114 596 M CB -0.161 32.437 32.600 -0.003 0.000 1.361 596 M HN 0.200 nan 8.290 nan 0.000 0.408 597 L N -0.007 121.179 121.223 -0.061 0.000 1.990 597 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 597 L C 2.214 179.043 176.870 -0.068 0.000 1.072 597 L CA 1.645 56.457 54.840 -0.046 0.000 0.755 597 L CB -0.729 41.321 42.059 -0.015 0.000 0.889 597 L HN 0.323 nan 8.230 nan 0.000 0.432 598 E N -1.159 118.989 120.200 -0.086 0.000 2.267 598 E HA -0.155 4.194 4.350 -0.000 0.000 0.197 598 E C 0.905 177.425 176.600 -0.132 0.000 0.998 598 E CA 0.873 57.219 56.400 -0.091 0.000 0.830 598 E CB 0.045 29.702 29.700 -0.073 0.000 0.751 598 E HN 0.170 nan 8.360 nan 0.000 0.491 599 S N 0.184 115.760 115.700 -0.206 0.000 2.150 599 S HA 0.183 4.653 4.470 -0.000 0.000 0.171 599 S C -2.014 172.508 174.600 -0.131 0.000 1.620 599 S CA -1.935 56.142 58.200 -0.206 0.000 1.190 599 S CB 0.452 63.417 63.200 -0.390 0.000 1.102 599 S HN -0.169 nan 8.310 nan 0.000 0.464 600 P HA -0.290 nan 4.420 nan 0.000 0.225 600 P C 1.459 178.734 177.300 -0.041 0.000 1.154 600 P CA 1.480 64.549 63.100 -0.051 0.000 0.933 600 P CB 0.064 31.742 31.700 -0.037 0.000 0.790 601 E N -0.292 119.885 120.200 -0.037 0.000 2.038 601 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 601 E C 2.097 178.687 176.600 -0.016 0.000 1.000 601 E CA 1.628 58.016 56.400 -0.020 0.000 0.803 601 E CB -0.666 29.026 29.700 -0.013 0.000 0.750 601 E HN 0.044 nan 8.360 nan 0.000 0.448 602 S N 0.682 116.368 115.700 -0.023 0.000 2.407 602 S HA -0.242 4.228 4.470 -0.000 0.000 0.244 602 S C 1.916 176.514 174.600 -0.003 0.000 1.077 602 S CA 1.736 59.933 58.200 -0.004 0.000 1.159 602 S CB -0.573 62.605 63.200 -0.038 0.000 1.045 602 S HN 0.269 nan 8.310 nan 0.000 0.438 603 L N 1.461 122.672 121.223 -0.020 0.000 2.081 603 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 603 L C 2.338 179.202 176.870 -0.011 0.000 1.080 603 L CA 1.699 56.530 54.840 -0.015 0.000 0.754 603 L CB -0.663 41.382 42.059 -0.023 0.000 0.893 603 L HN 0.228 nan 8.230 nan 0.000 0.433 604 R N -1.148 119.347 120.500 -0.008 0.000 2.105 604 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 604 R C 2.400 178.699 176.300 -0.002 0.000 1.135 604 R CA 1.658 57.756 56.100 -0.003 0.000 0.967 604 R CB -0.392 29.909 30.300 0.001 0.000 0.861 604 R HN 0.617 nan 8.270 nan 0.000 0.442 605 S N 0.090 115.790 115.700 -0.000 0.000 2.425 605 S HA 0.001 4.470 4.470 -0.000 0.000 0.225 605 S C 1.728 176.325 174.600 -0.005 0.000 1.024 605 S CA 0.474 58.674 58.200 0.001 0.000 0.951 605 S CB 0.123 63.327 63.200 0.006 0.000 0.796 605 S HN 0.001 nan 8.310 nan 0.000 0.498 606 K N 1.712 122.109 120.400 -0.005 0.000 2.057 606 K HA 0.168 4.488 4.320 -0.000 0.000 0.207 606 K C 2.049 178.632 176.600 -0.028 0.000 1.049 606 K CA 1.077 57.358 56.287 -0.009 0.000 0.931 606 K CB -1.261 31.238 32.500 -0.002 0.000 0.714 606 K HN 0.306 nan 8.250 nan 0.000 0.440 607 V N 1.329 121.220 119.914 -0.037 0.000 2.295 607 V HA -0.262 3.857 4.120 -0.000 0.000 0.246 607 V C 1.185 177.221 176.094 -0.097 0.000 1.049 607 V CA 2.182 64.435 62.300 -0.077 0.000 1.024 607 V CB -0.460 31.321 31.823 -0.070 0.000 0.648 607 V HN 0.333 nan 8.190 nan 0.000 0.447 608 D N -0.616 119.753 120.400 -0.052 0.000 2.178 608 D HA -0.148 4.492 4.640 -0.000 0.000 0.202 608 D C 2.174 178.453 176.300 -0.036 0.000 0.974 608 D CA 1.027 55.005 54.000 -0.037 0.000 0.841 608 D CB -0.068 40.728 40.800 -0.007 0.000 0.953 608 D HN 0.509 nan 8.370 nan 0.000 0.478 609 E N 0.297 120.479 120.200 -0.029 0.000 2.051 609 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 609 E C 2.136 178.716 176.600 -0.032 0.000 0.991 609 E CA 1.039 57.426 56.400 -0.022 0.000 0.799 609 E CB -0.075 29.616 29.700 -0.014 0.000 0.748 609 E HN 0.254 nan 8.360 nan 0.000 0.449 610 A N 0.564 123.356 122.820 -0.048 0.000 1.933 610 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 610 A C 2.444 179.989 177.584 -0.066 0.000 1.175 610 A CA 1.275 53.280 52.037 -0.054 0.000 0.628 610 A CB -0.618 18.343 19.000 -0.066 0.000 0.814 610 A HN 0.138 nan 8.150 nan 0.000 0.444 611 V N -0.060 119.798 119.914 -0.095 0.000 2.295 611 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 611 V C 3.056 179.130 176.094 -0.033 0.000 1.049 611 V CA 1.873 64.121 62.300 -0.087 0.000 1.024 611 V CB -1.439 30.324 31.823 -0.101 0.000 0.648 611 V HN 0.618 nan 8.190 nan 0.000 0.447 612 A N 0.176 122.981 122.820 -0.025 0.000 1.892 612 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 612 A C 2.398 179.977 177.584 -0.009 0.000 1.188 612 A CA 2.458 54.488 52.037 -0.010 0.000 0.631 612 A CB -0.915 18.080 19.000 -0.008 0.000 0.822 612 A HN 0.357 nan 8.150 nan 0.000 0.447 613 V N -0.065 119.841 119.914 -0.014 0.000 2.392 613 V HA -0.262 3.857 4.120 -0.000 0.000 0.249 613 V C 2.514 178.604 176.094 -0.007 0.000 1.059 613 V CA 1.956 64.251 62.300 -0.009 0.000 1.051 613 V CB -0.754 31.063 31.823 -0.011 0.000 0.658 613 V HN 0.558 nan 8.190 nan 0.000 0.455 614 L N -1.035 120.182 121.223 -0.011 0.000 2.109 614 L HA -0.066 4.273 4.340 -0.000 0.000 0.207 614 L C 1.670 178.542 176.870 0.004 0.000 1.086 614 L CA 0.643 55.480 54.840 -0.003 0.000 0.760 614 L CB -0.212 41.844 42.059 -0.006 0.000 0.910 614 L HN 0.359 nan 8.230 nan 0.000 0.437 615 Q N 0.000 119.802 119.800 0.004 0.000 2.315 615 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 615 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 615 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 615 Q HN 0.000 nan 8.270 nan 0.000 0.481