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_D DATA FIRST_RESID 545 DATA SEQUENCE LTASMLASAP PQEQKQMLGE RLFPLIQAMH PTLAGKITGM LLEIDNSELL DATA SEQUENCE HMLESPESLR SKVDEAVAVL Q 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 545 L HA 0.000 nan 4.340 nan 0.000 0.000 545 L C 0.000 176.877 176.870 0.012 0.000 0.000 545 L CA 0.000 54.848 54.840 0.013 0.000 0.000 545 L CB 0.000 42.068 42.059 0.015 0.000 0.000 546 T N 1.570 116.131 114.554 0.012 0.000 2.899 546 T HA 0.580 4.929 4.350 -0.001 0.000 0.295 546 T C 1.366 176.074 174.700 0.014 0.000 1.033 546 T CA 0.473 62.580 62.100 0.012 0.000 1.084 546 T CB 1.629 70.503 68.868 0.010 0.000 0.979 546 T HN 0.774 nan 8.240 nan 0.000 0.532 547 A N 2.922 125.752 122.820 0.016 0.000 1.829 547 A HA -0.026 4.293 4.320 -0.001 0.000 0.216 547 A C 2.738 180.331 177.584 0.016 0.000 1.207 547 A CA 2.297 54.345 52.037 0.018 0.000 0.622 547 A CB -1.634 17.378 19.000 0.020 0.000 0.846 547 A HN 0.981 nan 8.150 nan 0.000 0.447 548 S N -1.072 114.635 115.700 0.013 0.000 2.335 548 S HA -0.207 4.262 4.470 -0.001 0.000 0.216 548 S C 2.173 176.779 174.600 0.010 0.000 1.032 548 S CA 2.011 60.217 58.200 0.010 0.000 1.000 548 S CB -0.517 62.688 63.200 0.009 0.000 0.928 548 S HN 0.543 nan 8.310 nan 0.000 0.434 549 M N 1.135 120.740 119.600 0.009 0.000 2.152 549 M HA -0.235 4.244 4.480 -0.001 0.000 0.251 549 M C 2.059 178.364 176.300 0.008 0.000 1.080 549 M CA 2.264 57.568 55.300 0.008 0.000 1.079 549 M CB -1.175 31.430 32.600 0.008 0.000 1.317 549 M HN 0.501 nan 8.290 nan 0.000 0.404 550 L N 1.628 122.856 121.223 0.009 0.000 2.034 550 L HA -0.186 4.153 4.340 -0.001 0.000 0.217 550 L C 2.573 179.448 176.870 0.008 0.000 1.077 550 L CA 2.874 57.720 54.840 0.010 0.000 0.769 550 L CB -1.148 40.918 42.059 0.012 0.000 0.890 550 L HN 0.451 nan 8.230 nan 0.000 0.435 551 A N -0.979 121.846 122.820 0.008 0.000 2.186 551 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 551 A C 2.327 179.914 177.584 0.006 0.000 1.159 551 A CA 1.622 53.664 52.037 0.007 0.000 0.680 551 A CB -1.100 17.904 19.000 0.007 0.000 0.787 551 A HN 0.749 nan 8.150 nan 0.000 0.467 552 S N -0.892 114.811 115.700 0.005 0.000 2.555 552 S HA 0.435 4.905 4.470 -0.001 0.000 0.230 552 S C 0.813 175.415 174.600 0.004 0.000 0.978 552 S CA 0.341 58.544 58.200 0.004 0.000 0.934 552 S CB -0.497 62.706 63.200 0.004 0.000 0.766 552 S HN 0.899 nan 8.310 nan 0.000 0.533 553 A N 2.130 124.953 122.820 0.004 0.000 2.312 553 A HA 0.745 5.064 4.320 -0.001 0.000 0.328 553 A C -2.820 174.766 177.584 0.004 0.000 1.158 553 A CA -2.240 49.800 52.037 0.004 0.000 0.821 553 A CB 0.266 19.268 19.000 0.004 0.000 1.170 553 A HN 0.219 nan 8.150 nan 0.000 0.490 554 P HA 0.145 nan 4.420 nan 0.000 0.268 554 P C -1.867 175.435 177.300 0.003 0.000 1.204 554 P CA -0.855 62.246 63.100 0.002 0.000 0.768 554 P CB 0.157 31.858 31.700 0.001 0.000 0.842 555 P HA -0.305 nan 4.420 nan 0.000 0.226 555 P C 1.527 178.830 177.300 0.004 0.000 1.154 555 P CA 1.740 64.843 63.100 0.004 0.000 0.918 555 P CB 0.021 31.724 31.700 0.003 0.000 0.790 556 Q N -0.436 119.365 119.800 0.002 0.000 2.123 556 Q HA -0.140 4.199 4.340 -0.001 0.000 0.199 556 Q C 2.140 178.141 176.000 0.001 0.000 0.966 556 Q CA 1.485 57.289 55.803 0.001 0.000 0.845 556 Q CB -0.591 28.147 28.738 -0.001 0.000 0.907 556 Q HN 0.306 nan 8.270 nan 0.000 0.439 557 E N -0.110 120.091 120.200 0.001 0.000 2.085 557 E HA -0.257 4.093 4.350 -0.001 0.000 0.194 557 E C 2.071 178.673 176.600 0.004 0.000 0.994 557 E CA 1.325 57.726 56.400 0.001 0.000 0.801 557 E CB -0.044 29.657 29.700 0.001 0.000 0.743 557 E HN 0.528 nan 8.360 nan 0.000 0.453 558 Q N 0.527 120.331 119.800 0.006 0.000 2.077 558 Q HA -0.198 4.141 4.340 -0.001 0.000 0.206 558 Q C 2.193 178.200 176.000 0.011 0.000 0.989 558 Q CA 1.288 57.096 55.803 0.009 0.000 0.853 558 Q CB -0.020 28.723 28.738 0.010 0.000 0.907 558 Q HN 0.028 nan 8.270 nan 0.000 0.418 559 K N 0.610 121.015 120.400 0.010 0.000 2.063 559 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 559 K C 1.991 178.598 176.600 0.011 0.000 1.048 559 K CA 1.384 57.678 56.287 0.012 0.000 0.928 559 K CB -0.287 32.218 32.500 0.009 0.000 0.713 559 K HN 0.228 nan 8.250 nan 0.000 0.442 560 Q N 0.279 120.082 119.800 0.005 0.000 2.119 560 Q HA 0.009 4.348 4.340 -0.001 0.000 0.201 560 Q C 2.099 178.103 176.000 0.007 0.000 0.972 560 Q CA 1.392 57.196 55.803 0.000 0.000 0.847 560 Q CB 0.046 28.781 28.738 -0.006 0.000 0.903 560 Q HN 0.245 nan 8.270 nan 0.000 0.433 561 M N -0.808 118.798 119.600 0.010 0.000 2.156 561 M HA -0.114 4.365 4.480 -0.001 0.000 0.264 561 M C 1.887 178.201 176.300 0.022 0.000 1.067 561 M CA 1.116 56.424 55.300 0.014 0.000 1.131 561 M CB -0.088 32.519 32.600 0.012 0.000 1.368 561 M HN 0.236 nan 8.290 nan 0.000 0.416 562 L N -0.489 120.748 121.223 0.024 0.000 2.017 562 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 562 L C 2.679 179.576 176.870 0.044 0.000 1.073 562 L CA 1.487 56.346 54.840 0.031 0.000 0.745 562 L CB -1.464 40.612 42.059 0.029 0.000 0.894 562 L HN 0.414 nan 8.230 nan 0.000 0.432 563 G N -0.329 108.497 108.800 0.043 0.000 2.599 563 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.219 563 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.219 563 G C 1.407 176.359 174.900 0.087 0.000 1.193 563 G CA 1.155 46.292 45.100 0.061 0.000 0.778 563 G HN 0.401 nan 8.290 nan 0.000 0.589 564 E N -0.497 119.735 120.200 0.054 0.000 2.171 564 E HA -0.189 4.160 4.350 -0.001 0.000 0.197 564 E C 2.488 179.141 176.600 0.089 0.000 0.997 564 E CA 1.340 57.776 56.400 0.059 0.000 0.810 564 E CB -0.004 29.715 29.700 0.031 0.000 0.738 564 E HN 0.422 nan 8.360 nan 0.000 0.467 565 R N -0.326 120.218 120.500 0.073 0.000 2.206 565 R HA 0.109 4.449 4.340 -0.001 0.000 0.198 565 R C 1.616 177.955 176.300 0.064 0.000 0.986 565 R CA 0.523 56.659 56.100 0.060 0.000 1.029 565 R CB 0.158 30.480 30.300 0.037 0.000 0.966 565 R HN 0.112 nan 8.270 nan 0.000 0.487 566 L N -0.476 120.796 121.223 0.082 0.000 2.298 566 L HA 0.152 4.491 4.340 -0.001 0.000 0.209 566 L C 1.818 178.740 176.870 0.086 0.000 1.084 566 L CA 0.342 55.221 54.840 0.066 0.000 0.816 566 L CB -0.424 41.673 42.059 0.063 0.000 0.967 566 L HN 0.112 nan 8.230 nan 0.000 0.460 567 F N 2.809 122.763 119.950 0.007 0.000 2.065 567 F HA -0.155 4.371 4.527 -0.002 0.000 0.298 567 F C -0.453 175.354 175.800 0.011 0.000 1.112 567 F CA 1.793 59.799 58.000 0.010 0.000 1.212 567 F CB -1.318 37.687 39.000 0.008 0.000 0.975 567 F HN 0.029 nan 8.300 nan 0.000 0.476 568 P HA -0.151 nan 4.420 nan 0.000 0.217 568 P C 2.022 179.223 177.300 -0.165 0.000 1.151 568 P CA 1.203 64.223 63.100 -0.133 0.000 0.828 568 P CB -0.143 31.579 31.700 0.036 0.000 0.788 569 L N -0.289 120.878 121.223 -0.093 0.000 2.012 569 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 569 L C 2.673 179.476 176.870 -0.112 0.000 1.073 569 L CA 1.692 56.485 54.840 -0.078 0.000 0.748 569 L CB -1.535 40.500 42.059 -0.039 0.000 0.891 569 L HN -0.098 nan 8.230 nan 0.000 0.431 570 I N -1.454 119.028 120.570 -0.147 0.000 2.439 570 I HA -0.261 3.908 4.170 -0.001 0.000 0.251 570 I C 2.469 178.471 176.117 -0.191 0.000 1.139 570 I CA 0.740 61.965 61.300 -0.126 0.000 1.438 570 I CB -0.237 37.707 38.000 -0.093 0.000 1.085 570 I HN 0.414 nan 8.210 nan 0.000 0.427 571 Q N 1.298 120.862 119.800 -0.392 0.000 2.167 571 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 571 Q C 2.313 178.193 176.000 -0.199 0.000 0.970 571 Q CA 1.503 57.070 55.803 -0.393 0.000 0.855 571 Q CB 0.012 28.348 28.738 -0.669 0.000 0.911 571 Q HN 0.539 nan 8.270 nan 0.000 0.438 572 A N 0.659 123.381 122.820 -0.164 0.000 1.933 572 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 572 A C 2.011 179.525 177.584 -0.118 0.000 1.175 572 A CA 1.498 53.467 52.037 -0.113 0.000 0.628 572 A CB -0.428 18.518 19.000 -0.089 0.000 0.814 572 A HN 0.455 nan 8.150 nan 0.000 0.444 573 M N -1.804 117.728 119.600 -0.113 0.000 2.156 573 M HA 0.001 4.480 4.480 -0.001 0.000 0.264 573 M C 0.157 176.258 176.300 -0.331 0.000 1.067 573 M CA 1.079 56.283 55.300 -0.161 0.000 1.131 573 M CB 0.008 32.586 32.600 -0.037 0.000 1.368 573 M HN 0.326 nan 8.290 nan 0.000 0.416 574 H N -0.489 118.530 119.070 -0.084 0.000 2.750 574 H HA 0.211 4.766 4.556 -0.002 0.000 0.261 574 H C -2.037 173.243 175.328 -0.081 0.000 1.387 574 H CA -1.073 54.934 56.048 -0.067 0.000 1.557 574 H CB 1.023 30.752 29.762 -0.055 0.000 1.756 574 H HN 0.027 nan 8.280 nan 0.000 0.580 575 P HA -0.081 nan 4.420 nan 0.000 0.229 575 P C 1.326 178.654 177.300 0.046 0.000 1.160 575 P CA 0.640 63.737 63.100 -0.005 0.000 0.777 575 P CB 0.175 31.866 31.700 -0.015 0.000 0.814 576 T N 1.288 115.890 114.554 0.079 0.000 2.653 576 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 576 T C 0.904 175.642 174.700 0.064 0.000 1.035 576 T CA 1.687 63.834 62.100 0.079 0.000 1.154 576 T CB -0.593 68.353 68.868 0.131 0.000 0.862 576 T HN 0.137 nan 8.240 nan 0.000 0.441 577 L N -1.624 119.637 121.223 0.062 0.000 2.806 577 L HA 0.770 5.109 4.340 -0.001 0.000 0.319 577 L C 1.144 178.043 176.870 0.049 0.000 1.307 577 L CA -0.850 54.017 54.840 0.046 0.000 0.710 577 L CB -0.923 41.144 42.059 0.012 0.000 1.093 577 L HN 0.007 nan 8.230 nan 0.000 0.546 578 A N 0.971 123.828 122.820 0.062 0.000 1.892 578 A HA -0.007 4.313 4.320 -0.001 0.000 0.218 578 A C 2.226 179.941 177.584 0.219 0.000 1.188 578 A CA 2.406 54.461 52.037 0.029 0.000 0.631 578 A CB -1.009 17.855 19.000 -0.226 0.000 0.822 578 A HN 0.647 nan 8.150 nan 0.000 0.447 579 G N -0.358 108.647 108.800 0.341 0.000 2.514 579 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.217 579 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.217 579 G C 1.681 176.670 174.900 0.149 0.000 1.198 579 G CA 1.281 46.553 45.100 0.286 0.000 0.780 579 G HN 0.593 nan 8.290 nan 0.000 0.565 580 K N -0.092 120.361 120.400 0.090 0.000 2.032 580 K HA -0.023 4.296 4.320 -0.001 0.000 0.209 580 K C 2.506 179.128 176.600 0.037 0.000 1.048 580 K CA 1.245 57.560 56.287 0.046 0.000 0.927 580 K CB -0.285 32.228 32.500 0.022 0.000 0.712 580 K HN 0.353 nan 8.250 nan 0.000 0.441 581 I N 0.862 121.449 120.570 0.028 0.000 2.179 581 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 581 I C 2.213 178.351 176.117 0.036 0.000 1.088 581 I CA 1.326 62.628 61.300 0.004 0.000 1.357 581 I CB -0.567 37.412 38.000 -0.035 0.000 1.051 581 I HN 0.207 nan 8.210 nan 0.000 0.409 582 T N 0.627 115.232 114.554 0.085 0.000 2.635 582 T HA -0.208 4.141 4.350 -0.001 0.000 0.267 582 T C 2.000 176.747 174.700 0.079 0.000 1.040 582 T CA 1.654 63.823 62.100 0.115 0.000 1.156 582 T CB -1.129 67.885 68.868 0.244 0.000 0.863 582 T HN 0.594 nan 8.240 nan 0.000 0.430 583 G N 1.471 110.315 108.800 0.072 0.000 2.574 583 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.220 583 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.220 583 G C 1.582 176.498 174.900 0.028 0.000 1.173 583 G CA 1.358 46.482 45.100 0.040 0.000 0.772 583 G HN 0.422 nan 8.290 nan 0.000 0.585 584 M N -0.711 118.903 119.600 0.023 0.000 2.067 584 M HA 0.003 4.482 4.480 -0.001 0.000 0.260 584 M C 2.574 178.884 176.300 0.016 0.000 1.069 584 M CA 1.006 56.314 55.300 0.014 0.000 1.117 584 M CB -0.422 32.181 32.600 0.004 0.000 1.334 584 M HN 0.165 nan 8.290 nan 0.000 0.407 585 L N 0.357 121.592 121.223 0.021 0.000 2.127 585 L HA -0.150 4.190 4.340 -0.001 0.000 0.211 585 L C 2.158 179.043 176.870 0.026 0.000 1.089 585 L CA 1.568 56.421 54.840 0.022 0.000 0.757 585 L CB -0.809 41.264 42.059 0.025 0.000 0.899 585 L HN 0.306 nan 8.230 nan 0.000 0.434 586 L N -0.804 120.437 121.223 0.029 0.000 2.456 586 L HA -0.145 4.194 4.340 -0.001 0.000 0.224 586 L C 2.211 179.092 176.870 0.020 0.000 1.148 586 L CA 0.428 55.284 54.840 0.027 0.000 0.825 586 L CB -0.449 41.627 42.059 0.028 0.000 0.937 586 L HN 0.317 nan 8.230 nan 0.000 0.450 587 E N 0.388 120.598 120.200 0.017 0.000 2.204 587 E HA -0.020 4.329 4.350 -0.001 0.000 0.194 587 E C 1.017 177.625 176.600 0.014 0.000 0.989 587 E CA 0.393 56.800 56.400 0.013 0.000 0.824 587 E CB 0.034 29.741 29.700 0.010 0.000 0.756 587 E HN 0.472 nan 8.360 nan 0.000 0.477 588 I N 2.259 122.839 120.570 0.018 0.000 2.892 588 I HA -0.090 4.079 4.170 -0.001 0.000 0.287 588 I C 0.733 176.862 176.117 0.020 0.000 1.205 588 I CA -0.183 61.128 61.300 0.019 0.000 1.409 588 I CB 0.235 38.249 38.000 0.025 0.000 1.367 588 I HN -0.202 nan 8.210 nan 0.000 0.597 589 D N 3.912 124.323 120.400 0.018 0.000 2.472 589 D HA -0.047 4.593 4.640 -0.001 0.000 0.237 589 D C 0.951 177.264 176.300 0.022 0.000 1.141 589 D CA 0.323 54.333 54.000 0.017 0.000 0.875 589 D CB 0.463 41.271 40.800 0.013 0.000 1.192 589 D HN 0.403 nan 8.370 nan 0.000 0.450 590 N N 0.281 118.993 118.700 0.020 0.000 2.061 590 N HA -0.202 4.538 4.740 -0.001 0.000 0.193 590 N C 1.596 177.124 175.510 0.030 0.000 1.030 590 N CA 1.610 54.675 53.050 0.024 0.000 0.856 590 N CB -0.183 38.315 38.487 0.018 0.000 1.023 590 N HN 0.401 nan 8.380 nan 0.000 0.424 591 S N -0.486 115.229 115.700 0.026 0.000 2.555 591 S HA -0.029 4.440 4.470 -0.001 0.000 0.230 591 S C 1.656 176.286 174.600 0.049 0.000 0.978 591 S CA 0.814 59.033 58.200 0.031 0.000 0.934 591 S CB 0.048 63.258 63.200 0.016 0.000 0.766 591 S HN 0.294 nan 8.310 nan 0.000 0.533 592 E N 1.298 121.528 120.200 0.051 0.000 2.216 592 E HA 0.207 4.556 4.350 -0.001 0.000 0.192 592 E C 1.745 178.406 176.600 0.103 0.000 0.973 592 E CA 0.605 57.053 56.400 0.080 0.000 0.851 592 E CB -0.551 29.181 29.700 0.052 0.000 0.804 592 E HN 0.570 nan 8.360 nan 0.000 0.477 593 L N 0.192 121.455 121.223 0.065 0.000 2.093 593 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 593 L C 2.215 179.115 176.870 0.050 0.000 1.085 593 L CA 0.408 55.279 54.840 0.051 0.000 0.755 593 L CB -0.377 41.704 42.059 0.037 0.000 0.904 593 L HN 0.271 nan 8.230 nan 0.000 0.435 594 L N -0.190 121.068 121.223 0.059 0.000 2.042 594 L HA -0.306 4.033 4.340 -0.001 0.000 0.210 594 L C 2.586 179.501 176.870 0.075 0.000 1.076 594 L CA 1.979 56.853 54.840 0.057 0.000 0.749 594 L CB -1.280 40.814 42.059 0.058 0.000 0.893 594 L HN 0.438 nan 8.230 nan 0.000 0.432 595 H N -1.209 117.866 119.070 0.007 0.000 2.423 595 H HA -0.120 4.436 4.556 0.001 0.000 0.297 595 H C 2.156 177.488 175.328 0.007 0.000 1.075 595 H CA 1.270 57.322 56.048 0.006 0.000 1.342 595 H CB 0.351 30.116 29.762 0.005 0.000 1.395 595 H HN 0.298 nan 8.280 nan 0.000 0.530 596 M N 0.154 119.720 119.600 -0.056 0.000 2.254 596 M HA -0.106 4.374 4.480 -0.001 0.000 0.265 596 M C 2.434 178.677 176.300 -0.095 0.000 1.066 596 M CA 0.823 56.061 55.300 -0.103 0.000 1.123 596 M CB 0.076 32.667 32.600 -0.015 0.000 1.388 596 M HN 0.232 nan 8.290 nan 0.000 0.425 597 L N -0.393 120.799 121.223 -0.053 0.000 2.046 597 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 597 L C 2.228 179.061 176.870 -0.062 0.000 1.077 597 L CA 1.164 55.980 54.840 -0.040 0.000 0.747 597 L CB -0.533 41.520 42.059 -0.010 0.000 0.896 597 L HN 0.217 nan 8.230 nan 0.000 0.432 598 E N -0.379 119.770 120.200 -0.085 0.000 2.051 598 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 598 E C 1.050 177.571 176.600 -0.133 0.000 0.991 598 E CA 0.786 57.132 56.400 -0.090 0.000 0.799 598 E CB 0.072 29.734 29.700 -0.064 0.000 0.748 598 E HN 0.093 nan 8.360 nan 0.000 0.449 599 S N 0.518 116.073 115.700 -0.242 0.000 2.512 599 S HA 0.188 4.657 4.470 -0.001 0.000 0.291 599 S C -2.028 172.489 174.600 -0.139 0.000 1.151 599 S CA -1.853 56.221 58.200 -0.210 0.000 1.120 599 S CB 0.597 63.603 63.200 -0.323 0.000 1.029 599 S HN -0.085 nan 8.310 nan 0.000 0.485 600 P HA -0.183 nan 4.420 nan 0.000 0.218 600 P C 1.134 178.406 177.300 -0.046 0.000 1.146 600 P CA 1.024 64.090 63.100 -0.056 0.000 0.813 600 P CB 0.281 31.956 31.700 -0.042 0.000 0.778 601 E N 0.204 120.376 120.200 -0.048 0.000 2.072 601 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 601 E C 2.180 178.766 176.600 -0.023 0.000 0.985 601 E CA 1.773 58.156 56.400 -0.029 0.000 0.801 601 E CB -0.053 29.635 29.700 -0.021 0.000 0.750 601 E HN 0.299 nan 8.360 nan 0.000 0.452 602 S N 0.251 115.925 115.700 -0.043 0.000 2.425 602 S HA -0.105 4.365 4.470 -0.001 0.000 0.225 602 S C 2.064 176.654 174.600 -0.016 0.000 1.024 602 S CA 0.396 58.586 58.200 -0.017 0.000 0.951 602 S CB -0.250 62.948 63.200 -0.003 0.000 0.796 602 S HN 0.222 nan 8.310 nan 0.000 0.498 603 L N 2.124 123.322 121.223 -0.041 0.000 2.013 603 L HA 0.018 4.358 4.340 -0.001 0.000 0.212 603 L C 2.713 179.580 176.870 -0.006 0.000 1.073 603 L CA 1.976 56.802 54.840 -0.023 0.000 0.753 603 L CB -0.904 41.135 42.059 -0.034 0.000 0.890 603 L HN 0.315 nan 8.230 nan 0.000 0.432 604 R N -0.704 119.791 120.500 -0.007 0.000 2.096 604 R HA -0.195 4.144 4.340 -0.001 0.000 0.240 604 R C 2.474 178.784 176.300 0.016 0.000 1.139 604 R CA 2.016 58.120 56.100 0.007 0.000 0.952 604 R CB -0.341 29.959 30.300 0.000 0.000 0.854 604 R HN 0.710 nan 8.270 nan 0.000 0.436 605 S N 0.013 115.720 115.700 0.012 0.000 2.387 605 S HA -0.032 4.437 4.470 -0.001 0.000 0.226 605 S C 1.683 176.292 174.600 0.014 0.000 1.026 605 S CA 0.481 58.690 58.200 0.015 0.000 0.972 605 S CB -0.072 63.137 63.200 0.016 0.000 0.814 605 S HN 0.144 nan 8.310 nan 0.000 0.477 606 K N 1.602 122.011 120.400 0.014 0.000 2.032 606 K HA 0.048 4.367 4.320 -0.001 0.000 0.209 606 K C 2.248 178.851 176.600 0.005 0.000 1.048 606 K CA 1.155 57.449 56.287 0.012 0.000 0.927 606 K CB -1.384 31.125 32.500 0.016 0.000 0.712 606 K HN 0.363 nan 8.250 nan 0.000 0.441 607 V N 2.581 122.500 119.914 0.009 0.000 2.287 607 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 607 V C 1.759 177.848 176.094 -0.008 0.000 1.053 607 V CA 2.080 64.383 62.300 0.006 0.000 1.027 607 V CB -0.469 31.379 31.823 0.041 0.000 0.646 607 V HN 0.283 nan 8.190 nan 0.000 0.447 608 D N -0.313 120.097 120.400 0.018 0.000 2.178 608 D HA -0.179 4.460 4.640 -0.001 0.000 0.201 608 D C 2.122 178.416 176.300 -0.010 0.000 0.980 608 D CA 1.219 55.228 54.000 0.015 0.000 0.842 608 D CB -0.161 40.657 40.800 0.030 0.000 0.948 608 D HN 0.575 nan 8.370 nan 0.000 0.472 609 E N 0.701 120.897 120.200 -0.007 0.000 2.106 609 E HA -0.056 4.294 4.350 -0.001 0.000 0.192 609 E C 2.147 178.734 176.600 -0.022 0.000 0.984 609 E CA 0.860 57.254 56.400 -0.009 0.000 0.806 609 E CB -0.004 29.696 29.700 -0.001 0.000 0.750 609 E HN 0.200 nan 8.360 nan 0.000 0.458 610 A N 0.838 123.639 122.820 -0.032 0.000 1.877 610 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 610 A C 2.482 180.023 177.584 -0.072 0.000 1.186 610 A CA 1.163 53.173 52.037 -0.045 0.000 0.620 610 A CB -0.766 18.206 19.000 -0.047 0.000 0.822 610 A HN 0.115 nan 8.150 nan 0.000 0.443 611 V N 0.076 119.923 119.914 -0.113 0.000 2.231 611 V HA -0.348 3.771 4.120 -0.001 0.000 0.248 611 V C 3.088 179.139 176.094 -0.073 0.000 1.054 611 V CA 2.292 64.505 62.300 -0.145 0.000 1.015 611 V CB -1.402 30.304 31.823 -0.194 0.000 0.638 611 V HN 0.641 nan 8.190 nan 0.000 0.444 612 A N -0.398 122.396 122.820 -0.044 0.000 1.948 612 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 612 A C 2.379 179.950 177.584 -0.023 0.000 1.177 612 A CA 2.286 54.308 52.037 -0.025 0.000 0.636 612 A CB -0.801 18.191 19.000 -0.014 0.000 0.815 612 A HN 0.375 nan 8.150 nan 0.000 0.449 613 V N -0.068 119.831 119.914 -0.025 0.000 2.332 613 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 613 V C 2.482 178.563 176.094 -0.022 0.000 1.055 613 V CA 2.079 64.367 62.300 -0.020 0.000 1.038 613 V CB -0.724 31.088 31.823 -0.018 0.000 0.651 613 V HN 0.587 nan 8.190 nan 0.000 0.450 614 L N -1.145 120.058 121.223 -0.033 0.000 2.313 614 L HA -0.015 4.324 4.340 -0.001 0.000 0.214 614 L C 1.589 178.445 176.870 -0.024 0.000 1.119 614 L CA 0.146 54.968 54.840 -0.031 0.000 0.809 614 L CB -0.333 41.698 42.059 -0.046 0.000 0.933 614 L HN 0.331 nan 8.230 nan 0.000 0.449 615 Q N 0.000 119.785 119.800 -0.025 0.000 0.000 615 Q HA 0.000 4.339 4.340 -0.001 0.000 0.000 615 Q CA 0.000 55.794 55.803 -0.015 0.000 0.000 615 Q CB 0.000 28.731 28.738 -0.012 0.000 0.000 615 Q HN 0.000 nan 8.270 nan 0.000 0.000