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 3ktp_1_A DATA FIRST_RESID 544 DATA SEQUENCE PLTASMLASA PPQEQKQMLG ERLFPLIQAM HPTLAGKITG MLLEIDNSEL DATA SEQUENCE LHMLESPESL RSKVDEAVAV LQAHQAKE 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 0.000 177.304 177.300 0.007 0.000 0.000 544 P CA 0.000 63.103 63.100 0.006 0.000 0.000 544 P CB 0.000 31.703 31.700 0.005 0.000 0.000 545 L N 2.158 123.386 121.223 0.008 0.000 2.282 545 L HA 0.490 4.823 4.340 -0.012 0.000 0.287 545 L C 0.577 177.454 176.870 0.011 0.000 1.075 545 L CA 0.394 55.239 54.840 0.010 0.000 0.839 545 L CB 0.165 42.231 42.059 0.012 0.000 1.219 545 L HN 0.671 nan 8.230 nan 0.000 0.434 546 T N 1.151 115.711 114.554 0.010 0.000 2.902 546 T HA 0.600 4.942 4.350 -0.012 0.000 0.280 546 T C 1.339 176.047 174.700 0.013 0.000 0.992 546 T CA -0.207 61.900 62.100 0.012 0.000 1.015 546 T CB 1.437 70.311 68.868 0.010 0.000 1.044 546 T HN 0.576 nan 8.240 nan 0.000 0.520 547 A N 1.492 124.321 122.820 0.015 0.000 1.908 547 A HA -0.081 4.232 4.320 -0.012 0.000 0.218 547 A C 2.609 180.200 177.584 0.011 0.000 1.181 547 A CA 2.339 54.385 52.037 0.015 0.000 0.627 547 A CB -1.547 17.463 19.000 0.016 0.000 0.818 547 A HN 1.173 nan 8.150 nan 0.000 0.445 548 S N -0.683 115.023 115.700 0.009 0.000 2.368 548 S HA -0.185 4.278 4.470 -0.012 0.000 0.224 548 S C 2.085 176.689 174.600 0.007 0.000 1.029 548 S CA 1.585 59.789 58.200 0.007 0.000 0.988 548 S CB -0.580 62.624 63.200 0.006 0.000 0.838 548 S HN 0.571 nan 8.310 nan 0.000 0.462 549 M N 0.553 120.157 119.600 0.007 0.000 2.086 549 M HA -0.015 4.458 4.480 -0.012 0.000 0.261 549 M C 2.176 178.480 176.300 0.007 0.000 1.067 549 M CA 1.510 56.813 55.300 0.006 0.000 1.116 549 M CB -0.304 32.300 32.600 0.007 0.000 1.348 549 M HN 0.426 nan 8.290 nan 0.000 0.407 550 L N 0.949 122.177 121.223 0.009 0.000 2.017 550 L HA -0.086 4.247 4.340 -0.012 0.000 0.208 550 L C 2.484 179.358 176.870 0.007 0.000 1.073 550 L CA 2.289 57.135 54.840 0.009 0.000 0.745 550 L CB -0.984 41.082 42.059 0.012 0.000 0.894 550 L HN 0.353 nan 8.230 nan 0.000 0.432 551 A N -1.214 121.610 122.820 0.007 0.000 2.070 551 A HA -0.174 4.139 4.320 -0.012 0.000 0.220 551 A C 2.382 179.968 177.584 0.004 0.000 1.159 551 A CA 1.630 53.670 52.037 0.006 0.000 0.656 551 A CB -0.945 18.058 19.000 0.006 0.000 0.800 551 A HN 0.664 nan 8.150 nan 0.000 0.453 552 S N -0.650 115.052 115.700 0.004 0.000 2.522 552 S HA 0.458 4.921 4.470 -0.012 0.000 0.227 552 S C 0.903 175.504 174.600 0.003 0.000 0.986 552 S CA 0.366 58.568 58.200 0.003 0.000 0.929 552 S CB -0.482 62.720 63.200 0.003 0.000 0.769 552 S HN 0.838 nan 8.310 nan 0.000 0.529 553 A N 3.044 125.866 122.820 0.003 0.000 2.293 553 A HA 0.696 5.008 4.320 -0.012 0.000 0.302 553 A C -2.325 175.260 177.584 0.002 0.000 1.119 553 A CA -2.062 49.976 52.037 0.002 0.000 0.823 553 A CB 0.151 19.153 19.000 0.003 0.000 1.097 553 A HN 0.331 nan 8.150 nan 0.000 0.491 554 P HA 0.153 nan 4.420 nan 0.000 0.270 554 P C -2.168 175.133 177.300 0.001 0.000 1.223 554 P CA -1.125 61.975 63.100 0.000 0.000 0.785 554 P CB -0.061 31.639 31.700 -0.001 0.000 0.923 555 P HA -0.184 nan 4.420 nan 0.000 0.216 555 P C 1.699 178.999 177.300 0.001 0.000 1.153 555 P CA 1.922 65.023 63.100 0.001 0.000 0.858 555 P CB -0.110 31.591 31.700 0.000 0.000 0.789 556 Q N -0.719 119.080 119.800 -0.001 0.000 2.119 556 Q HA -0.188 4.145 4.340 -0.012 0.000 0.201 556 Q C 2.268 178.267 176.000 -0.002 0.000 0.972 556 Q CA 1.127 56.929 55.803 -0.002 0.000 0.847 556 Q CB -0.404 28.332 28.738 -0.003 0.000 0.903 556 Q HN 0.401 nan 8.270 nan 0.000 0.433 557 E N 0.962 121.161 120.200 -0.002 0.000 2.110 557 E HA -0.216 4.127 4.350 -0.012 0.000 0.193 557 E C 1.989 178.589 176.600 0.001 0.000 0.988 557 E CA 0.871 57.270 56.400 -0.002 0.000 0.804 557 E CB 0.185 29.884 29.700 -0.001 0.000 0.745 557 E HN 0.342 nan 8.360 nan 0.000 0.458 558 Q N 0.008 119.810 119.800 0.003 0.000 2.061 558 Q HA -0.184 4.149 4.340 -0.012 0.000 0.204 558 Q C 2.187 178.191 176.000 0.007 0.000 0.984 558 Q CA 1.173 56.980 55.803 0.006 0.000 0.846 558 Q CB -0.007 28.735 28.738 0.006 0.000 0.902 558 Q HN 0.081 nan 8.270 nan 0.000 0.421 559 K N 0.710 121.114 120.400 0.006 0.000 2.057 559 K HA -0.194 4.119 4.320 -0.012 0.000 0.207 559 K C 2.005 178.609 176.600 0.007 0.000 1.049 559 K CA 1.255 57.546 56.287 0.007 0.000 0.931 559 K CB -0.277 32.226 32.500 0.004 0.000 0.714 559 K HN 0.150 nan 8.250 nan 0.000 0.440 560 Q N 0.660 120.461 119.800 0.002 0.000 2.084 560 Q HA -0.013 4.320 4.340 -0.012 0.000 0.202 560 Q C 2.098 178.099 176.000 0.003 0.000 0.978 560 Q CA 1.583 57.384 55.803 -0.002 0.000 0.844 560 Q CB -0.073 28.660 28.738 -0.009 0.000 0.898 560 Q HN 0.263 nan 8.270 nan 0.000 0.426 561 M N -0.743 118.860 119.600 0.005 0.000 2.086 561 M HA -0.175 4.297 4.480 -0.012 0.000 0.261 561 M C 1.984 178.295 176.300 0.018 0.000 1.067 561 M CA 1.359 56.665 55.300 0.009 0.000 1.116 561 M CB -0.320 32.285 32.600 0.008 0.000 1.348 561 M HN 0.213 nan 8.290 nan 0.000 0.407 562 L N -0.477 120.757 121.223 0.020 0.000 2.017 562 L HA -0.127 4.206 4.340 -0.012 0.000 0.208 562 L C 2.738 179.631 176.870 0.039 0.000 1.073 562 L CA 1.415 56.271 54.840 0.027 0.000 0.745 562 L CB -1.333 40.740 42.059 0.024 0.000 0.894 562 L HN 0.431 nan 8.230 nan 0.000 0.432 563 G N -0.527 108.295 108.800 0.038 0.000 2.440 563 G HA2 -0.227 3.725 3.960 -0.012 0.000 0.218 563 G HA3 -0.227 3.725 3.960 -0.012 0.000 0.218 563 G C 1.451 176.401 174.900 0.083 0.000 1.154 563 G CA 0.479 45.614 45.100 0.059 0.000 0.767 563 G HN 0.302 nan 8.290 nan 0.000 0.552 564 E N 0.398 120.625 120.200 0.045 0.000 2.204 564 E HA -0.040 4.303 4.350 -0.012 0.000 0.194 564 E C 2.718 179.368 176.600 0.083 0.000 0.989 564 E CA 0.411 56.838 56.400 0.045 0.000 0.824 564 E CB -0.107 29.597 29.700 0.006 0.000 0.756 564 E HN 0.290 nan 8.360 nan 0.000 0.477 565 R N 0.284 120.824 120.500 0.067 0.000 2.100 565 R HA 0.091 4.424 4.340 -0.012 0.000 0.220 565 R C 2.587 178.931 176.300 0.073 0.000 1.091 565 R CA 0.321 56.457 56.100 0.060 0.000 0.986 565 R CB -0.628 29.694 30.300 0.037 0.000 0.888 565 R HN 0.208 nan 8.270 nan 0.000 0.444 566 L N -0.216 121.055 121.223 0.081 0.000 2.056 566 L HA -0.114 4.219 4.340 -0.012 0.000 0.207 566 L C 2.349 179.275 176.870 0.093 0.000 1.078 566 L CA 1.054 55.936 54.840 0.070 0.000 0.749 566 L CB -0.525 41.572 42.059 0.063 0.000 0.901 566 L HN 0.008 nan 8.230 nan 0.000 0.433 567 F N 2.009 121.962 119.950 0.006 0.000 2.065 567 F HA -0.198 4.324 4.527 -0.009 0.000 0.298 567 F C -0.412 175.396 175.800 0.013 0.000 1.112 567 F CA 1.964 59.969 58.000 0.009 0.000 1.212 567 F CB -1.344 37.660 39.000 0.006 0.000 0.975 567 F HN 0.057 nan 8.300 nan 0.000 0.476 568 P HA -0.154 nan 4.420 nan 0.000 0.218 568 P C 2.043 179.312 177.300 -0.052 0.000 1.149 568 P CA 1.634 64.763 63.100 0.049 0.000 0.817 568 P CB -0.263 31.510 31.700 0.120 0.000 0.785 569 L N -1.005 120.200 121.223 -0.029 0.000 2.056 569 L HA -0.119 4.214 4.340 -0.012 0.000 0.207 569 L C 2.714 179.544 176.870 -0.066 0.000 1.078 569 L CA 1.342 56.160 54.840 -0.037 0.000 0.749 569 L CB -0.786 41.264 42.059 -0.016 0.000 0.901 569 L HN -0.137 nan 8.230 nan 0.000 0.433 570 I N -0.779 119.729 120.570 -0.103 0.000 2.353 570 I HA -0.257 3.906 4.170 -0.012 0.000 0.248 570 I C 2.664 178.690 176.117 -0.151 0.000 1.119 570 I CA 0.970 62.211 61.300 -0.098 0.000 1.417 570 I CB -0.247 37.685 38.000 -0.113 0.000 1.078 570 I HN 0.345 nan 8.210 nan 0.000 0.421 571 Q N 1.200 120.804 119.800 -0.326 0.000 2.170 571 Q HA -0.211 4.122 4.340 -0.012 0.000 0.203 571 Q C 2.305 178.211 176.000 -0.156 0.000 0.976 571 Q CA 1.582 57.185 55.803 -0.334 0.000 0.858 571 Q CB -0.023 28.406 28.738 -0.514 0.000 0.907 571 Q HN 0.563 nan 8.270 nan 0.000 0.433 572 A N 0.356 123.105 122.820 -0.118 0.000 1.972 572 A HA -0.165 4.147 4.320 -0.012 0.000 0.219 572 A C 1.918 179.440 177.584 -0.102 0.000 1.169 572 A CA 1.478 53.465 52.037 -0.083 0.000 0.635 572 A CB -0.314 18.650 19.000 -0.061 0.000 0.810 572 A HN 0.440 nan 8.150 nan 0.000 0.446 573 M N -1.815 117.717 119.600 -0.113 0.000 2.466 573 M HA 0.092 4.565 4.480 -0.012 0.000 0.265 573 M C -0.042 175.991 176.300 -0.445 0.000 1.122 573 M CA 0.748 55.915 55.300 -0.221 0.000 1.157 573 M CB 0.203 32.726 32.600 -0.128 0.000 1.352 573 M HN 0.314 nan 8.290 nan 0.000 0.464 574 H N -0.518 118.498 119.070 -0.091 0.000 2.607 574 H HA 0.238 4.790 4.556 -0.007 0.000 0.248 574 H C -2.130 173.135 175.328 -0.104 0.000 1.355 574 H CA -1.377 54.621 56.048 -0.082 0.000 1.524 574 H CB 0.768 30.483 29.762 -0.078 0.000 1.563 574 H HN -0.042 nan 8.280 nan 0.000 0.509 575 P HA -0.159 nan 4.420 nan 0.000 0.217 575 P C 1.590 178.889 177.300 -0.002 0.000 1.148 575 P CA 1.722 64.804 63.100 -0.030 0.000 0.828 575 P CB 0.383 32.070 31.700 -0.022 0.000 0.783 576 T N -4.891 109.679 114.554 0.027 0.000 3.018 576 T HA 0.125 4.468 4.350 -0.012 0.000 0.246 576 T C 1.389 176.116 174.700 0.045 0.000 1.026 576 T CA 0.050 62.175 62.100 0.042 0.000 1.081 576 T CB -0.785 68.107 68.868 0.040 0.000 0.970 576 T HN -0.112 nan 8.240 nan 0.000 0.475 577 L N 1.394 122.643 121.223 0.043 0.000 2.591 577 L HA 0.587 4.919 4.340 -0.012 0.000 0.228 577 L C 2.501 179.358 176.870 -0.021 0.000 1.133 577 L CA 0.256 55.104 54.840 0.013 0.000 0.880 577 L CB -0.817 41.233 42.059 -0.015 0.000 1.033 577 L HN 0.360 nan 8.230 nan 0.000 0.450 578 A N -0.346 122.441 122.820 -0.055 0.000 1.917 578 A HA -0.190 4.123 4.320 -0.012 0.000 0.219 578 A C 2.351 179.929 177.584 -0.010 0.000 1.182 578 A CA 1.840 53.767 52.037 -0.183 0.000 0.633 578 A CB -1.272 17.368 19.000 -0.600 0.000 0.819 578 A HN 0.453 nan 8.150 nan 0.000 0.448 579 G N -0.638 108.285 108.800 0.205 0.000 2.421 579 G HA2 -0.229 3.724 3.960 -0.012 0.000 0.216 579 G HA3 -0.229 3.724 3.960 -0.012 0.000 0.216 579 G C 1.701 176.683 174.900 0.136 0.000 1.171 579 G CA 1.112 46.399 45.100 0.312 0.000 0.775 579 G HN 0.584 nan 8.290 nan 0.000 0.543 580 K N -0.165 120.277 120.400 0.069 0.000 2.057 580 K HA 0.069 4.382 4.320 -0.012 0.000 0.206 580 K C 2.468 179.066 176.600 -0.004 0.000 1.050 580 K CA 0.875 57.176 56.287 0.024 0.000 0.935 580 K CB -0.220 32.286 32.500 0.009 0.000 0.715 580 K HN 0.324 nan 8.250 nan 0.000 0.439 581 I N 0.837 121.390 120.570 -0.029 0.000 2.226 581 I HA -0.267 3.896 4.170 -0.012 0.000 0.245 581 I C 2.189 178.295 176.117 -0.019 0.000 1.100 581 I CA 1.272 62.536 61.300 -0.061 0.000 1.374 581 I CB -0.491 37.430 38.000 -0.132 0.000 1.057 581 I HN 0.166 nan 8.210 nan 0.000 0.413 582 T N 0.500 115.069 114.554 0.025 0.000 2.684 582 T HA -0.147 4.196 4.350 -0.012 0.000 0.267 582 T C 1.963 176.692 174.700 0.048 0.000 1.036 582 T CA 1.574 63.713 62.100 0.065 0.000 1.148 582 T CB -0.831 68.143 68.868 0.177 0.000 0.863 582 T HN 0.590 nan 8.240 nan 0.000 0.436 583 G N 1.138 109.966 108.800 0.045 0.000 2.442 583 G HA2 -0.204 3.749 3.960 -0.012 0.000 0.219 583 G HA3 -0.204 3.749 3.960 -0.012 0.000 0.219 583 G C 1.571 176.470 174.900 -0.003 0.000 1.141 583 G CA 0.751 45.863 45.100 0.020 0.000 0.763 583 G HN 0.414 nan 8.290 nan 0.000 0.554 584 M N -0.486 119.105 119.600 -0.015 0.000 2.117 584 M HA 0.029 4.502 4.480 -0.012 0.000 0.262 584 M C 2.353 178.641 176.300 -0.019 0.000 1.065 584 M CA 0.903 56.185 55.300 -0.031 0.000 1.114 584 M CB -0.299 32.274 32.600 -0.045 0.000 1.361 584 M HN 0.129 nan 8.290 nan 0.000 0.408 585 L N 0.128 121.345 121.223 -0.010 0.000 2.201 585 L HA -0.086 4.247 4.340 -0.012 0.000 0.212 585 L C 2.083 178.956 176.870 0.005 0.000 1.105 585 L CA 1.474 56.312 54.840 -0.002 0.000 0.775 585 L CB -0.804 41.257 42.059 0.003 0.000 0.913 585 L HN 0.296 nan 8.230 nan 0.000 0.440 586 L N -0.165 121.063 121.223 0.008 0.000 2.456 586 L HA -0.174 4.158 4.340 -0.012 0.000 0.224 586 L C 2.222 179.094 176.870 0.004 0.000 1.148 586 L CA 0.759 55.605 54.840 0.010 0.000 0.825 586 L CB -0.410 41.657 42.059 0.014 0.000 0.937 586 L HN 0.491 nan 8.230 nan 0.000 0.450 587 E N 0.207 120.406 120.200 -0.002 0.000 2.481 587 E HA -0.016 4.326 4.350 -0.012 0.000 0.195 587 E C 0.873 177.472 176.600 -0.002 0.000 1.047 587 E CA 0.009 56.406 56.400 -0.005 0.000 0.867 587 E CB 0.069 29.762 29.700 -0.012 0.000 0.858 587 E HN 0.424 nan 8.360 nan 0.000 0.513 588 I N 2.612 123.183 120.570 0.002 0.000 2.882 588 I HA -0.016 4.146 4.170 -0.012 0.000 0.286 588 I C 0.294 176.415 176.117 0.008 0.000 1.139 588 I CA -0.618 60.685 61.300 0.005 0.000 1.379 588 I CB 0.417 38.423 38.000 0.010 0.000 1.410 588 I HN -0.028 nan 8.210 nan 0.000 0.594 589 D N 3.908 124.312 120.400 0.007 0.000 2.525 589 D HA -0.055 4.578 4.640 -0.012 0.000 0.235 589 D C 0.875 177.183 176.300 0.014 0.000 1.137 589 D CA 0.306 54.311 54.000 0.008 0.000 0.868 589 D CB 0.310 41.112 40.800 0.005 0.000 1.180 589 D HN 0.372 nan 8.370 nan 0.000 0.465 590 N N 0.592 119.300 118.700 0.013 0.000 2.166 590 N HA -0.172 4.561 4.740 -0.012 0.000 0.186 590 N C 1.751 177.275 175.510 0.024 0.000 1.019 590 N CA 1.229 54.289 53.050 0.017 0.000 0.856 590 N CB -0.266 38.229 38.487 0.013 0.000 0.993 590 N HN 0.437 nan 8.380 nan 0.000 0.426 591 S N 0.302 116.014 115.700 0.021 0.000 2.368 591 S HA -0.146 4.317 4.470 -0.012 0.000 0.225 591 S C 1.872 176.499 174.600 0.045 0.000 1.030 591 S CA 1.105 59.321 58.200 0.027 0.000 0.999 591 S CB -0.372 62.836 63.200 0.013 0.000 0.844 591 S HN 0.415 nan 8.310 nan 0.000 0.459 592 E N 1.153 121.375 120.200 0.037 0.000 2.072 592 E HA -0.054 4.289 4.350 -0.012 0.000 0.191 592 E C 2.057 178.710 176.600 0.089 0.000 0.985 592 E CA 1.000 57.435 56.400 0.057 0.000 0.801 592 E CB -0.258 29.460 29.700 0.031 0.000 0.750 592 E HN 0.595 nan 8.360 nan 0.000 0.452 593 L N 0.729 121.986 121.223 0.057 0.000 2.083 593 L HA -0.201 4.132 4.340 -0.012 0.000 0.209 593 L C 2.605 179.505 176.870 0.050 0.000 1.083 593 L CA 0.738 55.607 54.840 0.048 0.000 0.752 593 L CB -0.349 41.730 42.059 0.033 0.000 0.899 593 L HN 0.283 nan 8.230 nan 0.000 0.433 594 L N -0.749 120.508 121.223 0.056 0.000 2.042 594 L HA -0.298 4.035 4.340 -0.012 0.000 0.210 594 L C 2.790 179.699 176.870 0.066 0.000 1.076 594 L CA 1.454 56.325 54.840 0.052 0.000 0.749 594 L CB -0.692 41.398 42.059 0.051 0.000 0.893 594 L HN 0.462 nan 8.230 nan 0.000 0.432 595 H N -0.077 118.996 119.070 0.005 0.000 2.387 595 H HA -0.187 4.365 4.556 -0.008 0.000 0.299 595 H C 2.236 177.567 175.328 0.005 0.000 1.090 595 H CA 1.638 57.688 56.048 0.005 0.000 1.332 595 H CB 0.117 29.881 29.762 0.004 0.000 1.386 595 H HN 0.306 nan 8.280 nan 0.000 0.516 596 M N 0.256 119.847 119.600 -0.016 0.000 2.279 596 M HA -0.135 4.338 4.480 -0.012 0.000 0.264 596 M C 2.473 178.724 176.300 -0.082 0.000 1.062 596 M CA 0.989 56.253 55.300 -0.060 0.000 1.099 596 M CB 0.007 32.617 32.600 0.017 0.000 1.394 596 M HN 0.212 nan 8.290 nan 0.000 0.426 597 L N -0.043 121.147 121.223 -0.054 0.000 2.217 597 L HA -0.180 4.153 4.340 -0.012 0.000 0.211 597 L C 2.429 179.258 176.870 -0.069 0.000 1.107 597 L CA 1.212 56.027 54.840 -0.042 0.000 0.783 597 L CB -0.610 41.442 42.059 -0.013 0.000 0.919 597 L HN 0.431 nan 8.230 nan 0.000 0.442 598 E N -1.318 118.811 120.200 -0.118 0.000 2.276 598 E HA -0.048 4.295 4.350 -0.012 0.000 0.193 598 E C 0.981 177.482 176.600 -0.164 0.000 0.983 598 E CA 0.233 56.559 56.400 -0.123 0.000 0.861 598 E CB 0.221 29.858 29.700 -0.105 0.000 0.817 598 E HN 0.123 nan 8.360 nan 0.000 0.485 599 S N 1.320 116.863 115.700 -0.262 0.000 2.601 599 S HA 0.287 4.750 4.470 -0.012 0.000 0.312 599 S C -2.115 172.406 174.600 -0.131 0.000 1.107 599 S CA -1.930 56.134 58.200 -0.227 0.000 1.129 599 S CB 1.292 64.258 63.200 -0.390 0.000 0.982 599 S HN -0.141 nan 8.310 nan 0.000 0.469 600 P HA -0.152 nan 4.420 nan 0.000 0.216 600 P C 1.522 178.804 177.300 -0.029 0.000 1.150 600 P CA 0.735 63.809 63.100 -0.045 0.000 0.843 600 P CB 0.186 31.866 31.700 -0.034 0.000 0.787 601 E N -0.185 120.000 120.200 -0.024 0.000 2.051 601 E HA -0.150 4.193 4.350 -0.012 0.000 0.192 601 E C 1.935 178.540 176.600 0.008 0.000 0.991 601 E CA 1.559 57.957 56.400 -0.004 0.000 0.799 601 E CB -0.564 29.139 29.700 0.005 0.000 0.748 601 E HN 0.104 nan 8.360 nan 0.000 0.449 602 S N 0.885 116.588 115.700 0.005 0.000 2.368 602 S HA -0.157 4.306 4.470 -0.012 0.000 0.225 602 S C 1.908 176.523 174.600 0.024 0.000 1.030 602 S CA 1.066 59.290 58.200 0.041 0.000 0.999 602 S CB -0.339 62.907 63.200 0.078 0.000 0.844 602 S HN 0.244 nan 8.310 nan 0.000 0.459 603 L N 2.098 123.317 121.223 -0.006 0.000 2.017 603 L HA -0.001 4.332 4.340 -0.012 0.000 0.208 603 L C 2.306 179.183 176.870 0.011 0.000 1.073 603 L CA 1.821 56.661 54.840 -0.000 0.000 0.745 603 L CB -0.617 41.434 42.059 -0.014 0.000 0.894 603 L HN 0.137 nan 8.230 nan 0.000 0.432 604 R N -1.175 119.332 120.500 0.012 0.000 2.105 604 R HA -0.179 4.154 4.340 -0.012 0.000 0.239 604 R C 2.524 178.841 176.300 0.029 0.000 1.135 604 R CA 1.568 57.684 56.100 0.026 0.000 0.967 604 R CB -0.447 29.864 30.300 0.019 0.000 0.861 604 R HN 0.523 nan 8.270 nan 0.000 0.442 605 S N 0.001 115.715 115.700 0.023 0.000 2.356 605 S HA -0.157 4.306 4.470 -0.012 0.000 0.223 605 S C 1.819 176.429 174.600 0.018 0.000 1.032 605 S CA 1.636 59.850 58.200 0.023 0.000 1.005 605 S CB -0.096 63.119 63.200 0.026 0.000 0.867 605 S HN 0.246 nan 8.310 nan 0.000 0.449 606 K N 0.607 121.017 120.400 0.017 0.000 2.103 606 K HA 0.126 4.439 4.320 -0.012 0.000 0.204 606 K C 1.847 178.443 176.600 -0.007 0.000 1.052 606 K CA 1.021 57.313 56.287 0.008 0.000 0.945 606 K CB -0.535 31.974 32.500 0.014 0.000 0.722 606 K HN 0.244 nan 8.250 nan 0.000 0.443 607 V N 1.556 121.467 119.914 -0.005 0.000 2.287 607 V HA -0.277 3.836 4.120 -0.012 0.000 0.248 607 V C 1.485 177.552 176.094 -0.045 0.000 1.053 607 V CA 2.162 64.442 62.300 -0.033 0.000 1.027 607 V CB -0.486 31.341 31.823 0.007 0.000 0.646 607 V HN 0.361 nan 8.190 nan 0.000 0.447 608 D N -0.230 120.173 120.400 0.006 0.000 2.123 608 D HA -0.166 4.467 4.640 -0.012 0.000 0.196 608 D C 2.241 178.536 176.300 -0.008 0.000 0.992 608 D CA 1.298 55.306 54.000 0.013 0.000 0.833 608 D CB -0.209 40.610 40.800 0.031 0.000 0.954 608 D HN 0.553 nan 8.370 nan 0.000 0.455 609 E N 0.460 120.656 120.200 -0.008 0.000 2.077 609 E HA -0.147 4.195 4.350 -0.012 0.000 0.193 609 E C 2.100 178.687 176.600 -0.022 0.000 0.989 609 E CA 1.000 57.394 56.400 -0.009 0.000 0.800 609 E CB -0.056 29.641 29.700 -0.005 0.000 0.746 609 E HN 0.202 nan 8.360 nan 0.000 0.452 610 A N 0.921 123.718 122.820 -0.039 0.000 1.902 610 A HA -0.156 4.157 4.320 -0.012 0.000 0.217 610 A C 2.508 180.053 177.584 -0.065 0.000 1.181 610 A CA 1.246 53.250 52.037 -0.054 0.000 0.623 610 A CB -0.685 18.272 19.000 -0.071 0.000 0.818 610 A HN 0.118 nan 8.150 nan 0.000 0.443 611 V N -0.070 119.791 119.914 -0.088 0.000 2.287 611 V HA -0.275 3.838 4.120 -0.012 0.000 0.248 611 V C 3.064 179.141 176.094 -0.028 0.000 1.053 611 V CA 1.995 64.246 62.300 -0.082 0.000 1.027 611 V CB -1.327 30.436 31.823 -0.100 0.000 0.646 611 V HN 0.627 nan 8.190 nan 0.000 0.447 612 A N -0.235 122.576 122.820 -0.016 0.000 1.908 612 A HA -0.179 4.134 4.320 -0.012 0.000 0.218 612 A C 2.404 179.992 177.584 0.007 0.000 1.181 612 A CA 2.206 54.244 52.037 0.001 0.000 0.627 612 A CB -0.743 18.259 19.000 0.003 0.000 0.818 612 A HN 0.341 nan 8.150 nan 0.000 0.445 613 V N -0.401 119.513 119.914 0.001 0.000 2.343 613 V HA -0.224 3.889 4.120 -0.012 0.000 0.247 613 V C 2.490 178.604 176.094 0.034 0.000 1.051 613 V CA 1.944 64.251 62.300 0.011 0.000 1.036 613 V CB -0.743 31.075 31.823 -0.008 0.000 0.654 613 V HN 0.588 nan 8.190 nan 0.000 0.451 614 L N -0.030 121.203 121.223 0.017 0.000 2.046 614 L HA -0.197 4.136 4.340 -0.012 0.000 0.208 614 L C 2.462 179.375 176.870 0.072 0.000 1.077 614 L CA 1.910 56.777 54.840 0.045 0.000 0.747 614 L CB -0.725 41.337 42.059 0.006 0.000 0.896 614 L HN 0.350 nan 8.230 nan 0.000 0.432 615 Q N -0.781 119.041 119.800 0.038 0.000 2.084 615 Q HA -0.185 4.148 4.340 -0.012 0.000 0.202 615 Q C 2.250 178.270 176.000 0.034 0.000 0.978 615 Q CA 1.684 57.505 55.803 0.031 0.000 0.844 615 Q CB -0.377 28.372 28.738 0.019 0.000 0.898 615 Q HN 0.693 nan 8.270 nan 0.000 0.426 616 A N 0.645 123.491 122.820 0.043 0.000 1.898 616 A HA -0.232 4.081 4.320 -0.012 0.000 0.216 616 A C 1.934 179.553 177.584 0.058 0.000 1.181 616 A CA 1.507 53.569 52.037 0.042 0.000 0.620 616 A CB -0.851 18.174 19.000 0.042 0.000 0.819 616 A HN 0.474 nan 8.150 nan 0.000 0.442 617 H N -0.276 118.791 119.070 -0.005 0.000 2.353 617 H HA -0.115 4.434 4.556 -0.012 0.000 0.300 617 H C 2.018 177.345 175.328 -0.002 0.000 1.090 617 H CA 1.965 58.011 56.048 -0.004 0.000 1.327 617 H CB -0.008 29.751 29.762 -0.005 0.000 1.383 617 H HN 0.622 nan 8.280 nan 0.000 0.508 618 Q N -0.177 119.608 119.800 -0.025 0.000 2.226 618 Q HA -0.059 4.274 4.340 -0.012 0.000 0.204 618 Q C 2.412 178.361 176.000 -0.085 0.000 0.975 618 Q CA 0.971 56.732 55.803 -0.070 0.000 0.866 618 Q CB 0.066 28.808 28.738 0.007 0.000 0.915 618 Q HN 0.491 nan 8.270 nan 0.000 0.440 619 A N 1.018 123.803 122.820 -0.058 0.000 1.968 619 A HA -0.143 4.170 4.320 -0.012 0.000 0.217 619 A C 1.790 179.334 177.584 -0.066 0.000 1.169 619 A CA 1.161 53.170 52.037 -0.046 0.000 0.638 619 A CB -0.031 18.956 19.000 -0.022 0.000 0.812 619 A HN 0.131 nan 8.150 nan 0.000 0.446 620 K N -0.218 120.123 120.400 -0.098 0.000 2.137 620 K HA 0.048 4.361 4.320 -0.012 0.000 0.202 620 K C 1.123 177.641 176.600 -0.135 0.000 1.052 620 K CA 0.589 56.817 56.287 -0.098 0.000 0.961 620 K CB 0.049 32.500 32.500 -0.081 0.000 0.741 620 K HN 0.467 nan 8.250 nan 0.000 0.452 621 E N 0.000 120.059 120.200 -0.236 0.000 2.725 621 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 621 E CA 0.000 56.270 56.400 -0.217 0.000 0.976 621 E CB 0.000 29.493 29.700 -0.346 0.000 0.812 621 E HN 0.000 nan 8.360 nan 0.000 0.440