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_B DATA FIRST_RESID 544 DATA SEQUENCE PLTASMLASA PPQEQKQMLG ERLFPLIQAM HPTLAGKITG MLLEIDNSEL DATA SEQUENCE LHMLESPESL RSKVDEAVAV LQA 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 0.000 177.305 177.300 0.009 0.000 0.000 544 P CA 0.000 63.104 63.100 0.007 0.000 0.000 544 P CB 0.000 31.703 31.700 0.005 0.000 0.000 545 L N 0.766 121.995 121.223 0.009 0.000 2.470 545 L HA 0.783 5.123 4.340 -0.000 0.000 0.268 545 L C -0.655 176.222 176.870 0.012 0.000 0.964 545 L CA 0.186 55.032 54.840 0.011 0.000 0.839 545 L CB 1.923 43.990 42.059 0.013 0.000 1.276 545 L HN 0.706 nan 8.230 nan 0.000 0.403 546 T N 1.394 115.954 114.554 0.011 0.000 2.932 546 T HA 0.745 5.095 4.350 -0.000 0.000 0.289 546 T C 1.006 175.714 174.700 0.013 0.000 1.039 546 T CA -0.190 61.917 62.100 0.012 0.000 1.024 546 T CB 1.652 70.526 68.868 0.010 0.000 1.090 546 T HN 0.799 nan 8.240 nan 0.000 0.496 547 A N 1.648 124.476 122.820 0.014 0.000 1.883 547 A HA -0.065 4.254 4.320 -0.000 0.000 0.217 547 A C 2.641 180.232 177.584 0.010 0.000 1.186 547 A CA 2.566 54.611 52.037 0.014 0.000 0.624 547 A CB -1.554 17.455 19.000 0.015 0.000 0.822 547 A HN 1.208 nan 8.150 nan 0.000 0.444 548 S N -0.536 115.170 115.700 0.009 0.000 2.368 548 S HA -0.321 4.149 4.470 -0.000 0.000 0.226 548 S C 2.150 176.754 174.600 0.007 0.000 1.044 548 S CA 2.378 60.583 58.200 0.007 0.000 1.062 548 S CB -0.494 62.711 63.200 0.007 0.000 0.931 548 S HN 0.610 nan 8.310 nan 0.000 0.440 549 M N -0.280 119.325 119.600 0.008 0.000 2.254 549 M HA 0.072 4.552 4.480 -0.000 0.000 0.265 549 M C 2.023 178.328 176.300 0.007 0.000 1.066 549 M CA 1.280 56.585 55.300 0.007 0.000 1.123 549 M CB -0.127 32.477 32.600 0.007 0.000 1.388 549 M HN 0.493 nan 8.290 nan 0.000 0.425 550 L N 0.500 121.728 121.223 0.009 0.000 2.095 550 L HA 0.167 4.507 4.340 -0.000 0.000 0.204 550 L C 2.447 179.322 176.870 0.008 0.000 1.080 550 L CA 1.726 56.571 54.840 0.009 0.000 0.759 550 L CB -0.774 41.292 42.059 0.011 0.000 0.914 550 L HN 0.287 nan 8.230 nan 0.000 0.439 551 A N -1.237 121.588 122.820 0.007 0.000 2.084 551 A HA -0.216 4.103 4.320 -0.000 0.000 0.221 551 A C 2.342 179.928 177.584 0.005 0.000 1.161 551 A CA 1.767 53.808 52.037 0.006 0.000 0.653 551 A CB -0.891 18.113 19.000 0.006 0.000 0.802 551 A HN 0.540 nan 8.150 nan 0.000 0.457 552 S N -0.418 115.284 115.700 0.005 0.000 2.380 552 S HA -0.006 4.464 4.470 -0.000 0.000 0.229 552 S C 1.209 175.811 174.600 0.003 0.000 1.043 552 S CA 1.087 59.289 58.200 0.004 0.000 1.038 552 S CB -0.394 62.809 63.200 0.004 0.000 0.872 552 S HN 0.899 nan 8.310 nan 0.000 0.456 553 A N 1.857 124.679 122.820 0.003 0.000 2.282 553 A HA 0.644 4.963 4.320 -0.000 0.000 0.319 553 A C -2.482 175.103 177.584 0.002 0.000 1.121 553 A CA -1.900 50.138 52.037 0.002 0.000 0.836 553 A CB 0.287 19.288 19.000 0.003 0.000 1.146 553 A HN 0.148 nan 8.150 nan 0.000 0.494 554 P HA 0.163 nan 4.420 nan 0.000 0.272 554 P C -2.000 175.301 177.300 0.001 0.000 1.230 554 P CA -1.084 62.017 63.100 0.001 0.000 0.788 554 P CB 0.078 31.778 31.700 -0.000 0.000 0.949 555 P HA -0.277 nan 4.420 nan 0.000 0.221 555 P C 1.629 178.930 177.300 0.002 0.000 1.160 555 P CA 1.904 65.005 63.100 0.002 0.000 0.933 555 P CB -0.117 31.584 31.700 0.001 0.000 0.793 556 Q N 0.128 119.927 119.800 -0.000 0.000 2.124 556 Q HA -0.176 4.163 4.340 -0.000 0.000 0.202 556 Q C 2.279 178.278 176.000 -0.002 0.000 0.977 556 Q CA 1.826 57.628 55.803 -0.002 0.000 0.850 556 Q CB -1.013 27.723 28.738 -0.004 0.000 0.901 556 Q HN 0.354 nan 8.270 nan 0.000 0.429 557 E N -0.563 119.636 120.200 -0.002 0.000 2.110 557 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 557 E C 1.915 178.515 176.600 0.001 0.000 0.988 557 E CA 1.053 57.453 56.400 -0.001 0.000 0.804 557 E CB 0.053 29.753 29.700 -0.001 0.000 0.745 557 E HN 0.507 nan 8.360 nan 0.000 0.458 558 Q N -0.108 119.694 119.800 0.003 0.000 2.084 558 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 558 Q C 2.139 178.143 176.000 0.008 0.000 0.978 558 Q CA 1.231 57.037 55.803 0.006 0.000 0.844 558 Q CB 0.078 28.820 28.738 0.007 0.000 0.898 558 Q HN 0.045 nan 8.270 nan 0.000 0.426 559 K N 0.707 121.110 120.400 0.006 0.000 2.057 559 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 559 K C 1.898 178.501 176.600 0.006 0.000 1.050 559 K CA 1.056 57.348 56.287 0.008 0.000 0.935 559 K CB -0.363 32.140 32.500 0.006 0.000 0.715 559 K HN 0.309 nan 8.250 nan 0.000 0.439 560 Q N 0.404 120.204 119.800 -0.000 0.000 2.061 560 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 560 Q C 2.148 178.149 176.000 0.002 0.000 0.984 560 Q CA 1.598 57.398 55.803 -0.005 0.000 0.846 560 Q CB -0.004 28.728 28.738 -0.011 0.000 0.902 560 Q HN 0.283 nan 8.270 nan 0.000 0.421 561 M N -0.111 119.492 119.600 0.006 0.000 2.117 561 M HA -0.192 4.287 4.480 -0.000 0.000 0.262 561 M C 2.154 178.465 176.300 0.019 0.000 1.065 561 M CA 1.287 56.594 55.300 0.011 0.000 1.114 561 M CB -0.189 32.416 32.600 0.010 0.000 1.361 561 M HN 0.208 nan 8.290 nan 0.000 0.408 562 L N -0.361 120.874 121.223 0.020 0.000 2.093 562 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 562 L C 2.706 179.600 176.870 0.040 0.000 1.085 562 L CA 1.250 56.107 54.840 0.027 0.000 0.755 562 L CB -1.088 40.987 42.059 0.025 0.000 0.904 562 L HN 0.415 nan 8.230 nan 0.000 0.435 563 G N -0.697 108.126 108.800 0.038 0.000 2.422 563 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 563 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 563 G C 1.448 176.397 174.900 0.082 0.000 1.146 563 G CA 0.661 45.796 45.100 0.058 0.000 0.769 563 G HN 0.351 nan 8.290 nan 0.000 0.547 564 E N -0.368 119.862 120.200 0.051 0.000 2.118 564 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 564 E C 2.680 179.327 176.600 0.079 0.000 0.992 564 E CA 0.878 57.312 56.400 0.056 0.000 0.804 564 E CB 0.006 29.723 29.700 0.029 0.000 0.741 564 E HN 0.246 nan 8.360 nan 0.000 0.458 565 R N -0.344 120.193 120.500 0.062 0.000 2.127 565 R HA 0.103 4.443 4.340 -0.000 0.000 0.217 565 R C 2.122 178.458 176.300 0.060 0.000 1.074 565 R CA 0.466 56.597 56.100 0.053 0.000 0.991 565 R CB -0.012 30.307 30.300 0.033 0.000 0.895 565 R HN 0.162 nan 8.270 nan 0.000 0.450 566 L N -0.782 120.487 121.223 0.076 0.000 2.044 566 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 566 L C 1.930 178.853 176.870 0.089 0.000 1.075 566 L CA 1.098 55.981 54.840 0.070 0.000 0.747 566 L CB -0.317 41.786 42.059 0.075 0.000 0.903 566 L HN 0.199 nan 8.230 nan 0.000 0.435 567 F N 1.924 121.877 119.950 0.004 0.000 2.095 567 F HA -0.136 4.391 4.527 0.000 0.000 0.298 567 F C -0.684 175.122 175.800 0.009 0.000 1.104 567 F CA 1.460 59.464 58.000 0.006 0.000 1.232 567 F CB -1.411 37.592 39.000 0.005 0.000 0.987 567 F HN 0.077 nan 8.300 nan 0.000 0.475 568 P HA -0.116 nan 4.420 nan 0.000 0.219 568 P C 1.866 179.088 177.300 -0.130 0.000 1.150 568 P CA 1.087 64.127 63.100 -0.100 0.000 0.814 568 P CB -0.037 31.688 31.700 0.042 0.000 0.787 569 L N -0.940 120.238 121.223 -0.075 0.000 2.046 569 L HA -0.117 4.222 4.340 -0.000 0.000 0.208 569 L C 2.437 179.252 176.870 -0.091 0.000 1.077 569 L CA 1.697 56.501 54.840 -0.061 0.000 0.747 569 L CB -1.316 40.725 42.059 -0.029 0.000 0.896 569 L HN -0.087 nan 8.230 nan 0.000 0.432 570 I N -1.508 118.985 120.570 -0.129 0.000 2.286 570 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 570 I C 2.564 178.575 176.117 -0.176 0.000 1.104 570 I CA 0.882 62.107 61.300 -0.125 0.000 1.397 570 I CB -0.184 37.746 38.000 -0.116 0.000 1.072 570 I HN 0.370 nan 8.210 nan 0.000 0.417 571 Q N 0.888 120.473 119.800 -0.358 0.000 2.096 571 Q HA -0.249 4.090 4.340 -0.000 0.000 0.204 571 Q C 2.282 178.183 176.000 -0.165 0.000 0.982 571 Q CA 2.103 57.702 55.803 -0.341 0.000 0.850 571 Q CB -0.131 28.288 28.738 -0.531 0.000 0.901 571 Q HN 0.569 nan 8.270 nan 0.000 0.422 572 A N 0.688 123.427 122.820 -0.135 0.000 2.015 572 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 572 A C 1.929 179.478 177.584 -0.059 0.000 1.163 572 A CA 1.586 53.575 52.037 -0.080 0.000 0.646 572 A CB -0.497 18.466 19.000 -0.061 0.000 0.806 572 A HN 0.669 nan 8.150 nan 0.000 0.448 573 M N -3.953 115.619 119.600 -0.045 0.000 2.514 573 M HA 0.298 4.778 4.480 -0.000 0.000 0.258 573 M C 0.464 176.775 176.300 0.018 0.000 1.159 573 M CA 0.943 56.235 55.300 -0.013 0.000 1.116 573 M CB 0.199 32.802 32.600 0.004 0.000 1.333 573 M HN 0.332 nan 8.290 nan 0.000 0.487 574 H N 1.705 120.730 119.070 -0.076 0.000 2.733 574 H HA 0.301 4.857 4.556 -0.000 0.000 0.230 574 H C -2.349 172.933 175.328 -0.076 0.000 1.402 574 H CA -1.033 54.978 56.048 -0.062 0.000 1.464 574 H CB 1.108 30.841 29.762 -0.049 0.000 1.877 574 H HN -0.023 nan 8.280 nan 0.000 0.593 575 P HA -0.142 nan 4.420 nan 0.000 0.223 575 P C 1.382 178.707 177.300 0.040 0.000 1.151 575 P CA 1.204 64.292 63.100 -0.021 0.000 0.787 575 P CB 0.306 31.979 31.700 -0.046 0.000 0.788 576 T N -0.770 113.837 114.554 0.089 0.000 2.708 576 T HA -0.069 4.280 4.350 -0.000 0.000 0.266 576 T C 1.477 176.241 174.700 0.106 0.000 1.037 576 T CA 0.915 63.071 62.100 0.093 0.000 1.146 576 T CB -0.744 68.174 68.868 0.084 0.000 0.865 576 T HN 0.096 nan 8.240 nan 0.000 0.435 577 L N 0.790 122.095 121.223 0.137 0.000 3.168 577 L HA 0.553 4.893 4.340 -0.000 0.000 0.277 577 L C 1.959 178.860 176.870 0.052 0.000 1.308 577 L CA -0.408 54.474 54.840 0.071 0.000 0.976 577 L CB 0.074 42.154 42.059 0.034 0.000 1.383 577 L HN 0.239 nan 8.230 nan 0.000 0.572 578 A N 0.485 123.340 122.820 0.059 0.000 1.902 578 A HA -0.106 4.213 4.320 -0.000 0.000 0.217 578 A C 2.262 179.936 177.584 0.150 0.000 1.181 578 A CA 1.989 54.028 52.037 0.002 0.000 0.623 578 A CB -0.637 18.250 19.000 -0.190 0.000 0.818 578 A HN 0.528 nan 8.150 nan 0.000 0.443 579 G N -0.305 108.682 108.800 0.311 0.000 2.459 579 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 579 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 579 G C 1.698 176.697 174.900 0.166 0.000 1.183 579 G CA 1.309 46.618 45.100 0.348 0.000 0.776 579 G HN 0.568 nan 8.290 nan 0.000 0.552 580 K N -0.106 120.352 120.400 0.098 0.000 2.026 580 K HA 0.049 4.369 4.320 -0.000 0.000 0.208 580 K C 2.462 179.079 176.600 0.030 0.000 1.048 580 K CA 1.004 57.320 56.287 0.048 0.000 0.929 580 K CB -0.276 32.241 32.500 0.028 0.000 0.713 580 K HN 0.330 nan 8.250 nan 0.000 0.439 581 I N 0.692 121.269 120.570 0.012 0.000 2.208 581 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 581 I C 2.125 178.253 176.117 0.017 0.000 1.097 581 I CA 1.352 62.640 61.300 -0.021 0.000 1.363 581 I CB -0.376 37.576 38.000 -0.080 0.000 1.051 581 I HN 0.213 nan 8.210 nan 0.000 0.413 582 T N 0.243 114.840 114.554 0.071 0.000 2.777 582 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 582 T C 1.964 176.707 174.700 0.073 0.000 1.040 582 T CA 1.361 63.522 62.100 0.102 0.000 1.141 582 T CB -0.748 68.263 68.868 0.238 0.000 0.868 582 T HN 0.580 nan 8.240 nan 0.000 0.444 583 G N 1.554 110.394 108.800 0.067 0.000 2.529 583 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.219 583 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.219 583 G C 1.570 176.484 174.900 0.023 0.000 1.177 583 G CA 1.102 46.224 45.100 0.037 0.000 0.773 583 G HN 0.404 nan 8.290 nan 0.000 0.573 584 M N -0.580 119.030 119.600 0.017 0.000 2.067 584 M HA 0.002 4.481 4.480 -0.000 0.000 0.260 584 M C 2.466 178.771 176.300 0.010 0.000 1.069 584 M CA 0.929 56.233 55.300 0.007 0.000 1.117 584 M CB -0.369 32.229 32.600 -0.003 0.000 1.334 584 M HN 0.130 nan 8.290 nan 0.000 0.407 585 L N 0.331 121.561 121.223 0.012 0.000 2.191 585 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 585 L C 2.142 179.024 176.870 0.020 0.000 1.103 585 L CA 1.600 56.449 54.840 0.015 0.000 0.769 585 L CB -1.040 41.029 42.059 0.016 0.000 0.908 585 L HN 0.333 nan 8.230 nan 0.000 0.438 586 L N -0.782 120.455 121.223 0.024 0.000 2.353 586 L HA -0.152 4.188 4.340 -0.000 0.000 0.220 586 L C 2.139 179.019 176.870 0.016 0.000 1.133 586 L CA 0.565 55.418 54.840 0.022 0.000 0.798 586 L CB -0.434 41.639 42.059 0.023 0.000 0.922 586 L HN 0.308 nan 8.230 nan 0.000 0.445 587 E N 0.330 120.538 120.200 0.013 0.000 2.358 587 E HA 0.042 4.392 4.350 -0.000 0.000 0.195 587 E C 0.932 177.538 176.600 0.010 0.000 1.010 587 E CA 0.233 56.638 56.400 0.010 0.000 0.856 587 E CB 0.105 29.809 29.700 0.007 0.000 0.795 587 E HN 0.471 nan 8.360 nan 0.000 0.504 588 I N 2.543 123.121 120.570 0.013 0.000 2.813 588 I HA -0.086 4.083 4.170 -0.000 0.000 0.287 588 I C 0.610 176.736 176.117 0.015 0.000 1.196 588 I CA -0.094 61.214 61.300 0.014 0.000 1.421 588 I CB 0.315 38.327 38.000 0.020 0.000 1.365 588 I HN -0.228 nan 8.210 nan 0.000 0.591 589 D N 4.848 125.256 120.400 0.013 0.000 2.493 589 D HA -0.053 4.587 4.640 -0.000 0.000 0.240 589 D C 1.031 177.342 176.300 0.018 0.000 1.142 589 D CA 0.455 54.463 54.000 0.012 0.000 0.872 589 D CB 0.310 41.115 40.800 0.008 0.000 1.173 589 D HN 0.491 nan 8.370 nan 0.000 0.467 590 N N 0.814 119.524 118.700 0.017 0.000 2.132 590 N HA -0.238 4.502 4.740 -0.000 0.000 0.191 590 N C 1.732 177.258 175.510 0.027 0.000 1.015 590 N CA 1.043 54.105 53.050 0.021 0.000 0.864 590 N CB 0.064 38.561 38.487 0.016 0.000 1.006 590 N HN 0.260 nan 8.380 nan 0.000 0.430 591 S N 0.986 116.700 115.700 0.024 0.000 2.355 591 S HA -0.118 4.352 4.470 -0.000 0.000 0.222 591 S C 1.842 176.472 174.600 0.050 0.000 1.031 591 S CA 0.835 59.052 58.200 0.029 0.000 0.993 591 S CB -0.091 63.117 63.200 0.013 0.000 0.859 591 S HN 0.167 nan 8.310 nan 0.000 0.453 592 E N 1.060 121.285 120.200 0.042 0.000 2.085 592 E HA -0.099 4.250 4.350 -0.000 0.000 0.194 592 E C 2.110 178.769 176.600 0.098 0.000 0.994 592 E CA 1.080 57.522 56.400 0.071 0.000 0.801 592 E CB -0.489 29.238 29.700 0.045 0.000 0.743 592 E HN 0.557 nan 8.360 nan 0.000 0.453 593 L N 0.322 121.581 121.223 0.061 0.000 2.012 593 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 593 L C 2.662 179.563 176.870 0.051 0.000 1.073 593 L CA 0.930 55.800 54.840 0.049 0.000 0.748 593 L CB -0.459 41.621 42.059 0.035 0.000 0.891 593 L HN 0.158 nan 8.230 nan 0.000 0.431 594 L N -1.057 120.199 121.223 0.055 0.000 2.043 594 L HA -0.323 4.016 4.340 -0.000 0.000 0.212 594 L C 2.737 179.647 176.870 0.066 0.000 1.075 594 L CA 1.509 56.380 54.840 0.051 0.000 0.752 594 L CB -0.957 41.133 42.059 0.051 0.000 0.891 594 L HN 0.454 nan 8.230 nan 0.000 0.432 595 H N 0.229 119.302 119.070 0.005 0.000 2.353 595 H HA -0.189 4.367 4.556 -0.001 0.000 0.300 595 H C 2.310 177.640 175.328 0.004 0.000 1.090 595 H CA 1.849 57.899 56.048 0.004 0.000 1.327 595 H CB 0.104 29.868 29.762 0.003 0.000 1.383 595 H HN 0.297 nan 8.280 nan 0.000 0.508 596 M N 0.287 119.866 119.600 -0.036 0.000 2.159 596 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 596 M C 2.433 178.674 176.300 -0.098 0.000 1.063 596 M CA 1.167 56.414 55.300 -0.088 0.000 1.110 596 M CB -0.061 32.538 32.600 -0.002 0.000 1.374 596 M HN 0.185 nan 8.290 nan 0.000 0.411 597 L N -0.532 120.658 121.223 -0.055 0.000 2.549 597 L HA -0.125 4.214 4.340 -0.000 0.000 0.229 597 L C 1.302 178.134 176.870 -0.064 0.000 1.158 597 L CA 0.777 55.592 54.840 -0.042 0.000 0.842 597 L CB -0.353 41.697 42.059 -0.014 0.000 0.952 597 L HN 0.298 nan 8.230 nan 0.000 0.452 598 E N -1.416 118.716 120.200 -0.114 0.000 2.548 598 E HA 0.121 4.471 4.350 -0.000 0.000 0.206 598 E C 0.100 176.599 176.600 -0.169 0.000 1.005 598 E CA -0.130 56.200 56.400 -0.116 0.000 0.951 598 E CB 0.801 30.443 29.700 -0.096 0.000 1.035 598 E HN 0.065 nan 8.360 nan 0.000 0.470 599 S N 0.510 116.092 115.700 -0.197 0.000 2.385 599 S HA 0.228 4.697 4.470 -0.000 0.000 0.191 599 S C -2.386 172.142 174.600 -0.119 0.000 1.196 599 S CA -1.318 56.762 58.200 -0.200 0.000 1.178 599 S CB 0.565 63.524 63.200 -0.401 0.000 1.258 599 S HN -0.140 nan 8.310 nan 0.000 0.430 600 P HA -0.170 nan 4.420 nan 0.000 0.216 600 P C 1.329 178.608 177.300 -0.035 0.000 1.153 600 P CA 1.094 64.166 63.100 -0.046 0.000 0.858 600 P CB 0.213 31.893 31.700 -0.033 0.000 0.789 601 E N -0.536 119.645 120.200 -0.032 0.000 2.077 601 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 601 E C 1.849 178.446 176.600 -0.006 0.000 0.989 601 E CA 1.521 57.913 56.400 -0.013 0.000 0.800 601 E CB -0.378 29.320 29.700 -0.004 0.000 0.746 601 E HN 0.080 nan 8.360 nan 0.000 0.452 602 S N 0.660 116.350 115.700 -0.015 0.000 2.356 602 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 602 S C 1.850 176.452 174.600 0.003 0.000 1.032 602 S CA 1.084 59.292 58.200 0.013 0.000 1.005 602 S CB -0.361 62.849 63.200 0.017 0.000 0.867 602 S HN 0.288 nan 8.310 nan 0.000 0.449 603 L N 2.780 123.991 121.223 -0.020 0.000 2.042 603 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 603 L C 2.346 179.213 176.870 -0.005 0.000 1.076 603 L CA 1.718 56.550 54.840 -0.013 0.000 0.749 603 L CB -0.447 41.597 42.059 -0.025 0.000 0.893 603 L HN 0.306 nan 8.230 nan 0.000 0.432 604 R N -1.043 119.455 120.500 -0.003 0.000 2.090 604 R HA -0.061 4.278 4.340 -0.000 0.000 0.228 604 R C 2.189 178.494 176.300 0.008 0.000 1.110 604 R CA 1.318 57.421 56.100 0.005 0.000 0.973 604 R CB -1.211 29.094 30.300 0.008 0.000 0.869 604 R HN 0.525 nan 8.270 nan 0.000 0.440 605 S N 1.231 116.937 115.700 0.009 0.000 2.368 605 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 605 S C 1.767 176.371 174.600 0.007 0.000 1.029 605 S CA 0.912 59.118 58.200 0.010 0.000 0.988 605 S CB -0.067 63.142 63.200 0.014 0.000 0.838 605 S HN 0.162 nan 8.310 nan 0.000 0.462 606 K N 1.397 121.802 120.400 0.007 0.000 2.057 606 K HA 0.147 4.467 4.320 -0.000 0.000 0.207 606 K C 2.109 178.701 176.600 -0.012 0.000 1.049 606 K CA 1.122 57.410 56.287 0.002 0.000 0.931 606 K CB -1.151 31.355 32.500 0.010 0.000 0.714 606 K HN 0.277 nan 8.250 nan 0.000 0.440 607 V N 1.786 121.691 119.914 -0.015 0.000 2.282 607 V HA -0.312 3.807 4.120 -0.000 0.000 0.249 607 V C 1.592 177.655 176.094 -0.052 0.000 1.057 607 V CA 2.133 64.411 62.300 -0.038 0.000 1.032 607 V CB -0.467 31.345 31.823 -0.019 0.000 0.645 607 V HN 0.351 nan 8.190 nan 0.000 0.447 608 D N -0.329 120.061 120.400 -0.017 0.000 2.123 608 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 608 D C 2.240 178.529 176.300 -0.020 0.000 0.992 608 D CA 1.519 55.514 54.000 -0.008 0.000 0.833 608 D CB -0.170 40.636 40.800 0.010 0.000 0.954 608 D HN 0.595 nan 8.370 nan 0.000 0.455 609 E N 0.474 120.664 120.200 -0.016 0.000 2.077 609 E HA -0.108 4.241 4.350 -0.000 0.000 0.193 609 E C 2.126 178.710 176.600 -0.026 0.000 0.989 609 E CA 1.011 57.402 56.400 -0.015 0.000 0.800 609 E CB -0.065 29.631 29.700 -0.007 0.000 0.746 609 E HN 0.199 nan 8.360 nan 0.000 0.452 610 A N 0.880 123.676 122.820 -0.040 0.000 1.908 610 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 610 A C 2.489 180.030 177.584 -0.071 0.000 1.181 610 A CA 1.264 53.270 52.037 -0.052 0.000 0.627 610 A CB -0.665 18.298 19.000 -0.062 0.000 0.818 610 A HN 0.131 nan 8.150 nan 0.000 0.445 611 V N -0.220 119.633 119.914 -0.101 0.000 2.407 611 V HA -0.228 3.891 4.120 -0.000 0.000 0.248 611 V C 3.021 179.088 176.094 -0.046 0.000 1.055 611 V CA 1.815 64.049 62.300 -0.110 0.000 1.049 611 V CB -1.200 30.539 31.823 -0.139 0.000 0.662 611 V HN 0.618 nan 8.190 nan 0.000 0.455 612 A N -0.090 122.713 122.820 -0.028 0.000 1.933 612 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 612 A C 2.386 179.963 177.584 -0.013 0.000 1.175 612 A CA 1.982 54.011 52.037 -0.013 0.000 0.628 612 A CB -0.641 18.355 19.000 -0.007 0.000 0.814 612 A HN 0.346 nan 8.150 nan 0.000 0.444 613 V N 0.055 119.958 119.914 -0.018 0.000 2.343 613 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 613 V C 2.466 178.552 176.094 -0.015 0.000 1.051 613 V CA 1.967 64.258 62.300 -0.015 0.000 1.036 613 V CB -0.754 31.060 31.823 -0.015 0.000 0.654 613 V HN 0.574 nan 8.190 nan 0.000 0.451 614 L N -0.741 120.468 121.223 -0.023 0.000 2.376 614 L HA -0.049 4.291 4.340 -0.000 0.000 0.219 614 L C 1.381 178.247 176.870 -0.007 0.000 1.133 614 L CA 0.466 55.295 54.840 -0.018 0.000 0.816 614 L CB -0.216 41.824 42.059 -0.032 0.000 0.933 614 L HN 0.337 nan 8.230 nan 0.000 0.449 615 Q N 0.703 120.500 119.800 -0.005 0.000 2.293 615 Q HA 0.407 4.747 4.340 -0.000 0.000 0.263 615 Q C -0.004 175.999 176.000 0.004 0.000 1.002 615 Q CA -0.085 55.720 55.803 0.003 0.000 0.910 615 Q CB 1.302 30.044 28.738 0.006 0.000 1.185 615 Q HN 0.280 nan 8.270 nan 0.000 0.401 616 A N 0.000 122.823 122.820 0.006 0.000 2.254 616 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 616 A CA 0.000 52.040 52.037 0.005 0.000 0.836 616 A CB 0.000 19.003 19.000 0.006 0.000 0.831 616 A HN 0.000 nan 8.150 nan 0.000 0.486