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 1sf8_1_D DATA FIRST_RESID 510 DATA SEQUENCE SFIDRVKALL GERVKDVRLT HRLTDTPAIV STDADEXSTQ XAKLFAAAGQ DATA SEQUENCE KVPEVKYIFE LNPDHVLVKR AADTEDEAKF SEWVELLLDQ ALLAERGTLE DATA SEQUENCE DPNLFIRRXN QLLVS 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 510 S HA 0.000 nan 4.470 nan 0.000 0.327 510 S C 0.000 174.683 174.600 0.138 0.000 1.055 510 S CA 0.000 58.246 58.200 0.076 0.000 1.107 510 S CB 0.000 63.249 63.200 0.081 0.000 0.593 511 F N 1.255 121.211 119.950 0.009 0.000 2.148 511 F HA 0.492 5.019 4.527 -0.000 0.000 0.285 511 F C 2.170 178.021 175.800 0.085 0.000 1.092 511 F CA 0.859 58.885 58.000 0.044 0.000 1.218 511 F CB -0.729 38.297 39.000 0.043 0.000 1.059 511 F HN 0.560 nan 8.300 nan 0.000 0.490 512 I N 0.613 121.174 120.570 -0.015 0.000 2.194 512 I HA -0.340 3.830 4.170 -0.000 0.000 0.246 512 I C 1.898 177.974 176.117 -0.068 0.000 1.093 512 I CA 1.839 63.065 61.300 -0.123 0.000 1.355 512 I CB -0.466 37.529 38.000 -0.009 0.000 1.046 512 I HN 0.207 nan 8.210 nan 0.000 0.413 513 D N -0.021 120.376 120.400 -0.005 0.000 2.219 513 D HA -0.171 4.469 4.640 -0.000 0.000 0.205 513 D C 2.176 178.483 176.300 0.011 0.000 0.970 513 D CA 0.849 54.854 54.000 0.008 0.000 0.851 513 D CB -0.149 40.663 40.800 0.020 0.000 0.943 513 D HN 0.340 nan 8.370 nan 0.000 0.488 514 R N 0.594 121.097 120.500 0.005 0.000 2.119 514 R HA -0.034 4.305 4.340 -0.000 0.000 0.222 514 R C 2.109 178.496 176.300 0.146 0.000 1.088 514 R CA 0.403 56.523 56.100 0.033 0.000 0.984 514 R CB 0.199 30.470 30.300 -0.049 0.000 0.884 514 R HN -0.032 nan 8.270 nan 0.000 0.447 515 V N 1.264 121.204 119.914 0.043 0.000 2.283 515 V HA -0.182 3.938 4.120 -0.000 0.000 0.243 515 V C 2.032 178.158 176.094 0.054 0.000 1.039 515 V CA 1.649 63.972 62.300 0.038 0.000 1.016 515 V CB -0.374 31.344 31.823 -0.174 0.000 0.650 515 V HN 0.298 nan 8.190 nan 0.000 0.449 516 K N 0.564 120.980 120.400 0.026 0.000 2.160 516 K HA -0.212 4.107 4.320 -0.000 0.000 0.206 516 K C 2.232 178.858 176.600 0.043 0.000 1.047 516 K CA 1.593 57.902 56.287 0.037 0.000 0.930 516 K CB -0.419 32.097 32.500 0.026 0.000 0.720 516 K HN 0.498 nan 8.250 nan 0.000 0.450 517 A N 1.286 124.139 122.820 0.054 0.000 1.898 517 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 517 A C 2.072 179.697 177.584 0.068 0.000 1.181 517 A CA 0.964 53.035 52.037 0.056 0.000 0.620 517 A CB -0.416 18.620 19.000 0.059 0.000 0.819 517 A HN 0.212 nan 8.150 nan 0.000 0.442 518 L N 0.024 121.308 121.223 0.102 0.000 1.973 518 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 518 L C 2.357 179.250 176.870 0.038 0.000 1.073 518 L CA 1.850 56.746 54.840 0.093 0.000 0.746 518 L CB -0.722 41.412 42.059 0.124 0.000 0.891 518 L HN 0.398 nan 8.230 nan 0.000 0.433 519 L N -0.767 120.468 121.223 0.021 0.000 2.012 519 L HA -0.001 4.338 4.340 -0.000 0.000 0.210 519 L C 1.870 178.739 176.870 -0.002 0.000 1.073 519 L CA 0.956 55.790 54.840 -0.011 0.000 0.748 519 L CB -1.420 40.625 42.059 -0.022 0.000 0.891 519 L HN 0.659 nan 8.230 nan 0.000 0.431 520 G N 0.781 109.590 108.800 0.015 0.000 2.531 520 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.274 520 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.274 520 G C 0.418 175.322 174.900 0.007 0.000 1.159 520 G CA 0.526 45.633 45.100 0.013 0.000 0.969 520 G HN 0.451 nan 8.290 nan 0.000 0.554 521 E N 1.356 121.556 120.200 0.001 0.000 2.502 521 E HA 0.215 4.565 4.350 -0.000 0.000 0.194 521 E C 2.075 178.670 176.600 -0.008 0.000 1.062 521 E CA 0.796 57.194 56.400 -0.003 0.000 0.867 521 E CB -0.231 29.465 29.700 -0.006 0.000 0.888 521 E HN 0.648 nan 8.360 nan 0.000 0.510 522 R N 0.577 121.069 120.500 -0.014 0.000 2.237 522 R HA 0.037 4.376 4.340 -0.000 0.000 0.219 522 R C 0.687 176.980 176.300 -0.012 0.000 1.080 522 R CA 1.047 57.133 56.100 -0.024 0.000 0.995 522 R CB -0.271 30.000 30.300 -0.049 0.000 0.875 522 R HN 0.297 nan 8.270 nan 0.000 0.462 523 V N -3.596 116.318 119.914 0.000 0.000 3.130 523 V HA 0.301 4.421 4.120 -0.000 0.000 0.310 523 V C 0.586 176.702 176.094 0.037 0.000 1.158 523 V CA -1.143 61.176 62.300 0.033 0.000 1.029 523 V CB 2.355 34.200 31.823 0.037 0.000 1.057 523 V HN -0.157 nan 8.190 nan 0.000 0.436 524 K N 0.160 120.592 120.400 0.053 0.000 2.098 524 K HA 0.148 4.468 4.320 -0.000 0.000 0.203 524 K C 0.186 176.813 176.600 0.044 0.000 1.051 524 K CA 1.653 57.960 56.287 0.033 0.000 0.957 524 K CB 0.129 32.643 32.500 0.024 0.000 0.738 524 K HN 0.977 nan 8.250 nan 0.000 0.447 525 D N -1.671 118.772 120.400 0.072 0.000 2.653 525 D HA 0.207 4.846 4.640 -0.000 0.000 0.258 525 D C -2.024 174.339 176.300 0.104 0.000 1.252 525 D CA -0.635 53.406 54.000 0.070 0.000 0.777 525 D CB 2.156 42.987 40.800 0.051 0.000 1.339 525 D HN -0.152 nan 8.370 nan 0.000 0.422 526 V N 2.391 122.351 119.914 0.076 0.000 2.376 526 V HA 0.626 4.746 4.120 -0.000 0.000 0.287 526 V C 0.004 176.102 176.094 0.008 0.000 1.015 526 V CA -0.626 61.711 62.300 0.061 0.000 0.834 526 V CB 1.145 32.992 31.823 0.040 0.000 1.001 526 V HN 0.438 nan 8.190 nan 0.000 0.428 527 R N 3.687 124.185 120.500 -0.003 0.000 2.902 527 R HA 0.803 5.143 4.340 -0.000 0.000 0.258 527 R C -1.020 175.269 176.300 -0.018 0.000 1.071 527 R CA -0.926 55.176 56.100 0.003 0.000 1.024 527 R CB 1.902 32.216 30.300 0.023 0.000 1.184 527 R HN 0.479 nan 8.270 nan 0.000 0.492 528 L N 0.145 121.380 121.223 0.020 0.000 2.387 528 L HA 0.604 4.944 4.340 -0.000 0.000 0.266 528 L C -0.110 176.785 176.870 0.043 0.000 1.059 528 L CA -0.487 54.372 54.840 0.032 0.000 0.801 528 L CB 1.962 44.069 42.059 0.080 0.000 1.223 528 L HN 0.649 nan 8.230 nan 0.000 0.456 529 T N -2.076 112.497 114.554 0.031 0.000 2.843 529 T HA 0.308 4.657 4.350 -0.000 0.000 0.302 529 T C -0.468 174.251 174.700 0.032 0.000 1.232 529 T CA -0.463 61.672 62.100 0.058 0.000 1.009 529 T CB 1.846 70.725 68.868 0.018 0.000 1.254 529 T HN 0.544 nan 8.240 nan 0.000 0.504 530 H N -0.099 118.977 119.070 0.010 0.000 3.233 530 H HA 0.225 4.781 4.556 -0.000 0.000 0.263 530 H C 1.633 176.969 175.328 0.014 0.000 1.168 530 H CA -0.186 55.869 56.048 0.012 0.000 1.159 530 H CB 0.548 30.315 29.762 0.009 0.000 1.593 530 H HN 0.385 nan 8.280 nan 0.000 0.580 531 R N 0.739 121.290 120.500 0.085 0.000 2.363 531 R HA 0.194 4.534 4.340 -0.000 0.000 0.236 531 R C -0.764 175.556 176.300 0.033 0.000 0.966 531 R CA 0.163 56.298 56.100 0.058 0.000 1.100 531 R CB -0.115 30.215 30.300 0.050 0.000 1.125 531 R HN 0.086 nan 8.270 nan 0.000 0.514 532 L N 0.363 121.595 121.223 0.015 0.000 2.362 532 L HA 0.409 4.749 4.340 -0.000 0.000 0.275 532 L C 0.211 177.086 176.870 0.008 0.000 0.998 532 L CA -0.789 54.057 54.840 0.010 0.000 0.820 532 L CB 2.454 44.511 42.059 -0.003 0.000 1.270 532 L HN 0.082 nan 8.230 nan 0.000 0.415 533 T N -1.799 112.770 114.554 0.026 0.000 3.053 533 T HA -0.004 4.346 4.350 -0.000 0.000 0.236 533 T C 0.825 175.550 174.700 0.042 0.000 0.996 533 T CA 0.765 62.879 62.100 0.023 0.000 1.185 533 T CB 0.015 68.896 68.868 0.021 0.000 0.892 533 T HN 0.754 nan 8.240 nan 0.000 0.432 534 D N 1.943 122.386 120.400 0.072 0.000 2.417 534 D HA 0.077 4.717 4.640 -0.000 0.000 0.207 534 D C 0.671 177.130 176.300 0.264 0.000 1.075 534 D CA 0.012 54.082 54.000 0.117 0.000 0.851 534 D CB -0.596 40.246 40.800 0.070 0.000 0.976 534 D HN 0.448 nan 8.370 nan 0.000 0.505 535 T N -1.377 113.274 114.554 0.161 0.000 2.889 535 T HA 0.337 4.686 4.350 -0.000 0.000 0.291 535 T C -1.633 173.020 174.700 -0.079 0.000 0.995 535 T CA -1.513 60.620 62.100 0.055 0.000 1.092 535 T CB 2.230 71.111 68.868 0.022 0.000 0.954 535 T HN -0.203 nan 8.240 nan 0.000 0.506 536 P HA 0.198 nan 4.420 nan 0.000 0.220 536 P C 0.267 177.443 177.300 -0.205 0.000 1.152 536 P CA 0.522 63.291 63.100 -0.551 0.000 0.812 536 P CB 0.215 31.505 31.700 -0.683 0.000 0.792 537 A N -0.975 121.776 122.820 -0.115 0.000 2.586 537 A HA 0.658 4.978 4.320 -0.000 0.000 0.291 537 A C -1.216 176.382 177.584 0.023 0.000 1.062 537 A CA -0.516 51.476 52.037 -0.075 0.000 0.666 537 A CB 0.519 19.455 19.000 -0.107 0.000 1.281 537 A HN 0.070 nan 8.150 nan 0.000 0.421 538 I N -2.769 117.832 120.570 0.051 0.000 3.434 538 I HA 0.933 5.103 4.170 -0.000 0.000 0.317 538 I C -1.039 175.170 176.117 0.153 0.000 1.230 538 I CA -1.158 60.191 61.300 0.081 0.000 0.918 538 I CB 1.483 39.504 38.000 0.035 0.000 1.337 538 I HN 1.023 nan 8.210 nan 0.000 0.482 539 V N 0.714 120.675 119.914 0.079 0.000 3.049 539 V HA 0.936 5.055 4.120 -0.000 0.000 0.309 539 V C -0.805 175.344 176.094 0.092 0.000 1.148 539 V CA 0.568 62.920 62.300 0.088 0.000 0.990 539 V CB 2.205 33.962 31.823 -0.109 0.000 1.039 539 V HN 1.416 nan 8.190 nan 0.000 0.430 540 S N 2.646 118.454 115.700 0.180 0.000 2.688 540 S HA 0.874 5.344 4.470 -0.000 0.000 0.275 540 S C -0.698 174.035 174.600 0.221 0.000 1.175 540 S CA -0.146 58.167 58.200 0.188 0.000 0.818 540 S CB 2.100 65.367 63.200 0.111 0.000 1.157 540 S HN 1.510 nan 8.310 nan 0.000 0.482 541 T N -1.247 113.390 114.554 0.137 0.000 2.909 541 T HA 0.569 4.919 4.350 -0.000 0.000 0.299 541 T C -1.464 173.258 174.700 0.036 0.000 1.073 541 T CA -0.796 61.339 62.100 0.058 0.000 0.999 541 T CB 1.282 70.149 68.868 -0.002 0.000 1.098 541 T HN 0.548 nan 8.240 nan 0.000 0.477 542 D N 1.471 121.880 120.400 0.015 0.000 2.455 542 D HA 0.268 4.908 4.640 -0.000 0.000 0.241 542 D C 1.447 177.752 176.300 0.008 0.000 1.138 542 D CA 0.050 54.058 54.000 0.013 0.000 0.877 542 D CB 1.423 42.226 40.800 0.005 0.000 1.187 542 D HN 0.794 nan 8.370 nan 0.000 0.451 543 A N 3.139 125.967 122.820 0.014 0.000 2.076 543 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 543 A C 1.514 179.102 177.584 0.008 0.000 1.160 543 A CA 1.412 53.457 52.037 0.014 0.000 0.653 543 A CB -0.150 18.860 19.000 0.016 0.000 0.801 543 A HN 0.671 nan 8.150 nan 0.000 0.455 544 D N -0.741 119.661 120.400 0.003 0.000 2.350 544 D HA 0.020 4.660 4.640 -0.000 0.000 0.213 544 D C 0.487 176.781 176.300 -0.010 0.000 1.031 544 D CA 0.177 54.176 54.000 -0.001 0.000 0.861 544 D CB 0.023 40.822 40.800 -0.001 0.000 0.926 544 D HN 0.598 nan 8.370 nan 0.000 0.520 548 T N 1.598 116.180 114.554 0.046 0.000 2.737 548 T HA -0.011 4.339 4.350 -0.000 0.000 0.265 548 T C 1.077 175.819 174.700 0.070 0.000 1.038 548 T CA 1.828 63.977 62.100 0.083 0.000 1.144 548 T CB -0.578 68.396 68.868 0.177 0.000 0.866 548 T HN 0.766 nan 8.240 nan 0.000 0.434 552 K N 0.462 120.931 120.400 0.115 0.000 2.155 552 K HA 0.175 4.495 4.320 -0.000 0.000 0.203 552 K C 1.575 178.224 176.600 0.082 0.000 1.052 552 K CA 1.343 57.682 56.287 0.086 0.000 0.948 552 K CB -0.200 32.334 32.500 0.057 0.000 0.728 552 K HN 0.504 nan 8.250 nan 0.000 0.448 553 L N -0.152 121.117 121.223 0.078 0.000 2.141 553 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 553 L C 2.048 178.888 176.870 -0.050 0.000 1.094 553 L CA 1.015 55.852 54.840 -0.004 0.000 0.763 553 L CB -0.308 41.722 42.059 -0.048 0.000 0.908 553 L HN 0.093 nan 8.230 nan 0.000 0.437 554 F N 0.040 119.985 119.950 -0.007 0.000 2.075 554 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 554 F C 2.615 178.411 175.800 -0.008 0.000 1.113 554 F CA 1.568 59.562 58.000 -0.009 0.000 1.218 554 F CB -0.610 38.383 39.000 -0.013 0.000 0.984 554 F HN 0.013 nan 8.300 nan 0.000 0.472 555 A N -0.211 122.712 122.820 0.172 0.000 1.940 555 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 555 A C 2.323 179.933 177.584 0.043 0.000 1.176 555 A CA 1.702 53.794 52.037 0.092 0.000 0.631 555 A CB -1.331 17.711 19.000 0.070 0.000 0.814 555 A HN 0.341 nan 8.150 nan 0.000 0.446 556 A N -0.555 122.279 122.820 0.024 0.000 2.019 556 A HA 0.271 4.590 4.320 -0.000 0.000 0.219 556 A C 2.053 179.622 177.584 -0.024 0.000 1.164 556 A CA 1.615 53.649 52.037 -0.004 0.000 0.644 556 A CB -0.575 18.417 19.000 -0.014 0.000 0.805 556 A HN 1.118 nan 8.150 nan 0.000 0.449 557 A N -1.255 121.537 122.820 -0.047 0.000 2.415 557 A HA 0.460 4.780 4.320 -0.000 0.000 0.248 557 A C 1.449 179.018 177.584 -0.026 0.000 1.299 557 A CA 0.760 52.758 52.037 -0.065 0.000 0.899 557 A CB -1.186 17.726 19.000 -0.146 0.000 0.997 557 A HN 1.792 nan 8.150 nan 0.000 0.506 558 G N -0.152 108.650 108.800 0.004 0.000 2.323 558 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.292 558 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.292 558 G C -0.142 174.784 174.900 0.043 0.000 1.040 558 G CA 0.375 45.487 45.100 0.021 0.000 0.942 558 G HN 0.522 nan 8.290 nan 0.000 0.506 559 Q N -0.538 119.313 119.800 0.085 0.000 2.297 559 Q HA 0.416 4.756 4.340 -0.000 0.000 0.268 559 Q C 0.350 176.434 176.000 0.139 0.000 1.045 559 Q CA -0.938 54.952 55.803 0.146 0.000 0.861 559 Q CB 1.412 30.332 28.738 0.303 0.000 1.344 559 Q HN 0.429 nan 8.270 nan 0.000 0.452 560 K N 1.360 121.819 120.400 0.099 0.000 2.447 560 K HA 0.109 4.429 4.320 -0.000 0.000 0.281 560 K C -0.555 176.063 176.600 0.030 0.000 1.031 560 K CA -0.137 56.177 56.287 0.044 0.000 1.019 560 K CB 0.378 32.885 32.500 0.012 0.000 0.918 560 K HN 0.347 nan 8.250 nan 0.000 0.476 561 V N 7.402 127.327 119.914 0.018 0.000 2.493 561 V HA 0.033 4.153 4.120 -0.000 0.000 0.292 561 V C -1.845 174.172 176.094 -0.127 0.000 1.016 561 V CA -1.163 61.126 62.300 -0.019 0.000 1.097 561 V CB 0.181 32.007 31.823 0.005 0.000 0.947 561 V HN 0.815 nan 8.190 nan 0.000 0.479 562 P HA 0.120 nan 4.420 nan 0.000 0.269 562 P C -0.051 177.129 177.300 -0.200 0.000 1.215 562 P CA -0.348 62.571 63.100 -0.301 0.000 0.780 562 P CB 0.477 31.871 31.700 -0.511 0.000 0.898 563 E N 1.472 121.571 120.200 -0.167 0.000 2.376 563 E HA 0.154 4.504 4.350 -0.000 0.000 0.266 563 E C -1.116 175.376 176.600 -0.180 0.000 1.009 563 E CA -0.373 55.940 56.400 -0.145 0.000 0.902 563 E CB 0.365 29.995 29.700 -0.115 0.000 0.972 563 E HN 0.068 nan 8.360 nan 0.000 0.439 564 V N 5.739 125.521 119.914 -0.220 0.000 2.370 564 V HA 0.211 4.331 4.120 -0.000 0.000 0.283 564 V C -0.270 175.581 176.094 -0.406 0.000 1.023 564 V CA -0.687 61.405 62.300 -0.346 0.000 0.857 564 V CB 1.346 32.881 31.823 -0.479 0.000 0.985 564 V HN 0.643 nan 8.190 nan 0.000 0.443 565 K N 5.429 125.632 120.400 -0.328 0.000 2.268 565 K HA 0.451 4.771 4.320 -0.000 0.000 0.276 565 K C -1.022 175.445 176.600 -0.222 0.000 1.080 565 K CA -0.221 55.936 56.287 -0.217 0.000 0.910 565 K CB 0.743 33.174 32.500 -0.114 0.000 1.163 565 K HN 0.569 nan 8.250 nan 0.000 0.465 566 Y N 2.272 122.561 120.300 -0.019 0.000 2.299 566 Y HA 0.261 4.811 4.550 -0.000 0.000 0.326 566 Y C 0.586 176.500 175.900 0.024 0.000 1.164 566 Y CA -0.835 57.261 58.100 -0.006 0.000 1.234 566 Y CB 1.020 39.460 38.460 -0.033 0.000 1.219 566 Y HN 0.329 nan 8.280 nan 0.000 0.497 567 I N 4.556 125.276 120.570 0.251 0.000 2.330 567 I HA 0.066 4.236 4.170 -0.000 0.000 0.286 567 I C -0.814 175.450 176.117 0.245 0.000 1.025 567 I CA -0.571 60.841 61.300 0.187 0.000 1.197 567 I CB 0.510 38.586 38.000 0.127 0.000 1.358 567 I HN 0.441 nan 8.210 nan 0.000 0.467 568 F N 7.021 126.994 119.950 0.038 0.000 2.468 568 F HA 0.220 4.747 4.527 -0.000 0.000 0.356 568 F C 0.470 176.275 175.800 0.007 0.000 1.167 568 F CA -0.670 57.333 58.000 0.005 0.000 1.135 568 F CB 0.090 39.081 39.000 -0.015 0.000 1.197 568 F HN 0.423 nan 8.300 nan 0.000 0.569 569 E N 7.210 127.408 120.200 -0.003 0.000 2.081 569 E HA 0.329 4.679 4.350 -0.000 0.000 0.276 569 E C -0.707 175.731 176.600 -0.270 0.000 0.950 569 E CA -0.538 55.792 56.400 -0.117 0.000 0.776 569 E CB 1.544 31.238 29.700 -0.011 0.000 1.094 569 E HN 0.530 nan 8.360 nan 0.000 0.402 570 L N 2.481 123.511 121.223 -0.322 0.000 2.375 570 L HA 0.334 4.674 4.340 -0.000 0.000 0.268 570 L C 0.460 177.263 176.870 -0.113 0.000 1.058 570 L CA -0.879 53.796 54.840 -0.274 0.000 0.803 570 L CB 0.701 42.621 42.059 -0.232 0.000 1.212 570 L HN 0.429 nan 8.230 nan 0.000 0.451 571 N N 1.592 120.238 118.700 -0.090 0.000 2.501 571 N HA 0.251 4.991 4.740 -0.000 0.000 0.245 571 N C -2.190 173.283 175.510 -0.061 0.000 0.974 571 N CA -1.946 51.055 53.050 -0.082 0.000 0.941 571 N CB 1.908 40.365 38.487 -0.050 0.000 1.122 571 N HN 0.218 nan 8.380 nan 0.000 0.507 572 P HA -0.037 nan 4.420 nan 0.000 0.216 572 P C -0.056 177.184 177.300 -0.100 0.000 1.150 572 P CA 1.116 64.169 63.100 -0.078 0.000 0.837 572 P CB 0.343 32.024 31.700 -0.031 0.000 0.786 573 D N -2.113 118.202 120.400 -0.142 0.000 2.352 573 D HA -0.025 4.615 4.640 -0.000 0.000 0.236 573 D C 0.312 176.567 176.300 -0.076 0.000 1.148 573 D CA 0.504 54.438 54.000 -0.110 0.000 0.844 573 D CB -0.550 40.167 40.800 -0.138 0.000 0.933 573 D HN 0.293 nan 8.370 nan 0.000 0.507 574 H N 0.722 119.717 119.070 -0.124 0.000 2.457 574 H HA 0.121 4.676 4.556 -0.000 0.000 0.335 574 H C 1.395 176.654 175.328 -0.115 0.000 1.115 574 H CA -0.554 55.434 56.048 -0.099 0.000 1.219 574 H CB 1.793 31.507 29.762 -0.079 0.000 1.471 574 H HN -0.282 nan 8.280 nan 0.000 0.491 575 V N 5.413 125.157 119.914 -0.285 0.000 2.250 575 V HA -0.337 3.783 4.120 -0.000 0.000 0.250 575 V C 2.737 178.829 176.094 -0.004 0.000 1.060 575 V CA 1.988 64.209 62.300 -0.133 0.000 1.030 575 V CB -0.842 30.864 31.823 -0.195 0.000 0.643 575 V HN 0.687 nan 8.190 nan 0.000 0.445 576 L N -0.389 120.998 121.223 0.275 0.000 2.083 576 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 576 L C 2.517 179.293 176.870 -0.156 0.000 1.083 576 L CA 1.088 55.904 54.840 -0.041 0.000 0.752 576 L CB -0.637 41.452 42.059 0.049 0.000 0.899 576 L HN 0.221 nan 8.230 nan 0.000 0.433 577 V N -0.004 119.896 119.914 -0.023 0.000 2.295 577 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 577 V C 2.476 178.410 176.094 -0.266 0.000 1.049 577 V CA 1.801 64.055 62.300 -0.076 0.000 1.024 577 V CB -0.533 31.270 31.823 -0.033 0.000 0.648 577 V HN 0.426 nan 8.190 nan 0.000 0.447 578 K N -0.145 120.107 120.400 -0.246 0.000 2.032 578 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 578 K C 2.419 178.839 176.600 -0.299 0.000 1.048 578 K CA 1.647 57.754 56.287 -0.300 0.000 0.927 578 K CB -0.326 32.053 32.500 -0.202 0.000 0.712 578 K HN 0.265 nan 8.250 nan 0.000 0.441 579 R N 0.878 121.193 120.500 -0.307 0.000 2.091 579 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 579 R C 2.240 178.302 176.300 -0.397 0.000 1.136 579 R CA 1.551 57.432 56.100 -0.366 0.000 0.959 579 R CB -0.260 29.726 30.300 -0.524 0.000 0.856 579 R HN 0.237 nan 8.270 nan 0.000 0.437 580 A N 0.392 122.946 122.820 -0.443 0.000 1.933 580 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 580 A C 2.269 179.994 177.584 0.235 0.000 1.175 580 A CA 1.609 53.561 52.037 -0.142 0.000 0.628 580 A CB -0.532 18.502 19.000 0.056 0.000 0.814 580 A HN 0.538 nan 8.150 nan 0.000 0.444 581 A N -0.044 122.713 122.820 -0.105 0.000 1.854 581 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 581 A C 1.258 178.800 177.584 -0.070 0.000 1.192 581 A CA 1.353 53.269 52.037 -0.202 0.000 0.611 581 A CB -0.441 17.991 19.000 -0.946 0.000 0.832 581 A HN 0.401 nan 8.150 nan 0.000 0.442 582 D N 1.091 121.413 120.400 -0.130 0.000 2.652 582 D HA 0.072 4.712 4.640 -0.000 0.000 0.247 582 D C -0.477 175.805 176.300 -0.030 0.000 1.232 582 D CA 0.541 54.491 54.000 -0.083 0.000 0.863 582 D CB -0.338 40.401 40.800 -0.101 0.000 1.023 582 D HN 0.171 nan 8.370 nan 0.000 0.474 583 T N 0.405 114.975 114.554 0.027 0.000 2.771 583 T HA 0.160 4.510 4.350 -0.000 0.000 0.281 583 T C 1.074 175.806 174.700 0.052 0.000 0.982 583 T CA -0.610 61.544 62.100 0.090 0.000 0.978 583 T CB 2.241 71.257 68.868 0.247 0.000 0.930 583 T HN -0.094 nan 8.240 nan 0.000 0.447 584 E N 1.581 121.809 120.200 0.047 0.000 2.011 584 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 584 E C 0.696 177.325 176.600 0.048 0.000 0.980 584 E CA 0.377 56.790 56.400 0.021 0.000 0.814 584 E CB -0.132 29.581 29.700 0.022 0.000 0.775 584 E HN 0.609 nan 8.360 nan 0.000 0.454 585 D N 1.528 121.980 120.400 0.087 0.000 2.518 585 D HA -0.112 4.528 4.640 -0.000 0.000 0.270 585 D C 0.755 177.155 176.300 0.167 0.000 1.338 585 D CA 0.232 54.297 54.000 0.108 0.000 0.983 585 D CB 0.279 41.147 40.800 0.113 0.000 1.126 585 D HN 0.309 nan 8.370 nan 0.000 0.543 586 E N 3.294 123.577 120.200 0.138 0.000 2.160 586 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 586 E C 1.733 178.495 176.600 0.270 0.000 0.991 586 E CA 1.093 57.624 56.400 0.218 0.000 0.810 586 E CB -0.162 29.619 29.700 0.136 0.000 0.742 586 E HN 0.432 nan 8.360 nan 0.000 0.466 587 A N 1.719 124.641 122.820 0.169 0.000 1.902 587 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 587 A C 2.228 179.893 177.584 0.134 0.000 1.181 587 A CA 1.937 54.050 52.037 0.126 0.000 0.623 587 A CB -0.442 18.607 19.000 0.081 0.000 0.818 587 A HN 0.168 nan 8.150 nan 0.000 0.443 588 K N -1.074 119.430 120.400 0.173 0.000 2.155 588 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 588 K C 1.537 178.327 176.600 0.315 0.000 1.052 588 K CA 1.161 57.560 56.287 0.186 0.000 0.948 588 K CB -0.558 32.076 32.500 0.223 0.000 0.728 588 K HN 0.366 nan 8.250 nan 0.000 0.448 589 F N 0.679 120.761 119.950 0.219 0.000 2.126 589 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 589 F C 2.302 178.248 175.800 0.242 0.000 1.096 589 F CA 1.826 59.989 58.000 0.273 0.000 1.255 589 F CB -1.033 38.081 39.000 0.190 0.000 0.997 589 F HN 0.124 nan 8.300 nan 0.000 0.479 590 S N 0.038 115.767 115.700 0.050 0.000 2.351 590 S HA -0.273 4.197 4.470 -0.000 0.000 0.220 590 S C 2.044 176.581 174.600 -0.106 0.000 1.035 590 S CA 1.842 59.984 58.200 -0.095 0.000 1.031 590 S CB -0.649 62.561 63.200 0.017 0.000 0.928 590 S HN 0.621 nan 8.310 nan 0.000 0.433 591 E N -0.618 119.534 120.200 -0.081 0.000 2.147 591 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 591 E C 1.736 178.210 176.600 -0.210 0.000 1.005 591 E CA 1.734 58.030 56.400 -0.173 0.000 0.810 591 E CB -0.274 29.269 29.700 -0.261 0.000 0.736 591 E HN 0.733 nan 8.360 nan 0.000 0.460 592 W N -0.023 121.242 121.300 -0.059 0.000 2.381 592 W HA -0.152 4.508 4.660 -0.000 0.000 0.301 592 W C 2.302 178.789 176.519 -0.053 0.000 1.205 592 W CA 0.457 57.782 57.345 -0.034 0.000 1.285 592 W CB -0.335 29.126 29.460 0.002 0.000 1.133 592 W HN -0.095 nan 8.180 nan 0.000 0.521 593 V N 0.326 120.261 119.914 0.036 0.000 2.295 593 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 593 V C 2.256 178.371 176.094 0.035 0.000 1.049 593 V CA 1.863 64.162 62.300 -0.001 0.000 1.024 593 V CB -0.899 30.781 31.823 -0.239 0.000 0.648 593 V HN 0.089 nan 8.190 nan 0.000 0.447 594 E N -0.003 120.177 120.200 -0.033 0.000 2.058 594 E HA -0.244 4.105 4.350 -0.000 0.000 0.194 594 E C 2.132 178.748 176.600 0.028 0.000 0.997 594 E CA 1.337 57.715 56.400 -0.038 0.000 0.801 594 E CB -0.529 29.143 29.700 -0.047 0.000 0.746 594 E HN 0.473 nan 8.360 nan 0.000 0.450 595 L N 0.762 122.028 121.223 0.071 0.000 2.046 595 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 595 L C 2.283 179.292 176.870 0.231 0.000 1.077 595 L CA 1.326 56.270 54.840 0.174 0.000 0.747 595 L CB -0.434 41.663 42.059 0.063 0.000 0.896 595 L HN 0.065 nan 8.230 nan 0.000 0.432 596 L N -1.475 119.884 121.223 0.227 0.000 2.027 596 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 596 L C 2.477 179.492 176.870 0.242 0.000 1.074 596 L CA 1.067 56.076 54.840 0.281 0.000 0.745 596 L CB -0.731 41.554 42.059 0.376 0.000 0.898 596 L HN 0.345 nan 8.230 nan 0.000 0.433 597 L N 0.138 121.390 121.223 0.048 0.000 2.017 597 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 597 L C 1.930 178.625 176.870 -0.292 0.000 1.073 597 L CA 1.955 56.537 54.840 -0.431 0.000 0.745 597 L CB -0.668 41.010 42.059 -0.635 0.000 0.894 597 L HN 0.160 nan 8.230 nan 0.000 0.432 598 D N -0.604 119.666 120.400 -0.217 0.000 2.104 598 D HA -0.246 4.394 4.640 -0.000 0.000 0.194 598 D C 2.260 178.242 176.300 -0.531 0.000 0.994 598 D CA 1.801 55.564 54.000 -0.395 0.000 0.830 598 D CB -0.211 40.363 40.800 -0.376 0.000 0.959 598 D HN 0.693 nan 8.370 nan 0.000 0.452 599 Q N 0.224 119.874 119.800 -0.250 0.000 2.167 599 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 599 Q C 2.133 178.060 176.000 -0.122 0.000 0.970 599 Q CA 1.474 57.194 55.803 -0.138 0.000 0.855 599 Q CB -0.239 28.599 28.738 0.166 0.000 0.911 599 Q HN 0.191 nan 8.270 nan 0.000 0.438 600 A N 1.841 124.611 122.820 -0.084 0.000 1.877 600 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 600 A C 2.198 179.661 177.584 -0.202 0.000 1.186 600 A CA 1.222 53.217 52.037 -0.070 0.000 0.620 600 A CB -0.709 18.320 19.000 0.048 0.000 0.822 600 A HN 0.349 nan 8.150 nan 0.000 0.443 601 L N -1.037 120.003 121.223 -0.304 0.000 2.046 601 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 601 L C 2.536 179.240 176.870 -0.278 0.000 1.077 601 L CA 1.162 55.784 54.840 -0.364 0.000 0.747 601 L CB -0.569 41.269 42.059 -0.368 0.000 0.896 601 L HN 0.472 nan 8.230 nan 0.000 0.432 602 L N 0.307 121.353 121.223 -0.295 0.000 2.079 602 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 602 L C 2.525 179.314 176.870 -0.136 0.000 1.081 602 L CA 2.109 56.808 54.840 -0.235 0.000 0.752 602 L CB -0.709 41.170 42.059 -0.299 0.000 0.896 602 L HN 0.163 nan 8.230 nan 0.000 0.433 603 A N -1.159 121.590 122.820 -0.118 0.000 1.929 603 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 603 A C 2.233 179.778 177.584 -0.064 0.000 1.176 603 A CA 1.385 53.383 52.037 -0.065 0.000 0.628 603 A CB -0.511 18.464 19.000 -0.041 0.000 0.816 603 A HN 0.530 nan 8.150 nan 0.000 0.444 604 E N 0.195 120.331 120.200 -0.107 0.000 2.051 604 E HA -0.056 4.294 4.350 -0.000 0.000 0.189 604 E C 2.107 178.678 176.600 -0.049 0.000 0.979 604 E CA 1.320 57.667 56.400 -0.088 0.000 0.803 604 E CB -0.164 29.415 29.700 -0.202 0.000 0.761 604 E HN 0.556 nan 8.360 nan 0.000 0.451 605 R N -1.396 119.054 120.500 -0.083 0.000 2.173 605 R HA 0.242 4.582 4.340 -0.000 0.000 0.208 605 R C 1.335 177.616 176.300 -0.032 0.000 1.035 605 R CA 0.644 56.722 56.100 -0.036 0.000 1.004 605 R CB 0.276 30.546 30.300 -0.050 0.000 0.917 605 R HN 0.324 nan 8.270 nan 0.000 0.462 606 G N 0.875 109.644 108.800 -0.051 0.000 2.159 606 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.256 606 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.256 606 G C 0.181 175.058 174.900 -0.038 0.000 0.977 606 G CA 0.714 45.793 45.100 -0.035 0.000 0.652 606 G HN 0.467 nan 8.290 nan 0.000 0.531 607 T N -1.005 113.513 114.554 -0.060 0.000 2.830 607 T HA 0.611 4.961 4.350 -0.000 0.000 0.322 607 T C -1.254 173.391 174.700 -0.091 0.000 1.501 607 T CA -0.429 61.637 62.100 -0.057 0.000 1.036 607 T CB 1.319 70.169 68.868 -0.030 0.000 1.379 607 T HN 0.702 nan 8.240 nan 0.000 0.493 608 L N 2.762 123.931 121.223 -0.089 0.000 2.341 608 L HA 0.557 4.897 4.340 -0.000 0.000 0.267 608 L C 1.373 178.205 176.870 -0.064 0.000 1.009 608 L CA -0.906 53.865 54.840 -0.114 0.000 0.819 608 L CB 2.122 44.081 42.059 -0.168 0.000 1.323 608 L HN 0.926 nan 8.230 nan 0.000 0.425 609 E N -0.680 119.483 120.200 -0.061 0.000 2.511 609 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 609 E C -0.335 176.251 176.600 -0.024 0.000 1.066 609 E CA 0.421 56.800 56.400 -0.035 0.000 0.871 609 E CB 0.354 30.035 29.700 -0.032 0.000 0.863 609 E HN 0.431 nan 8.360 nan 0.000 0.520 610 D N 0.058 120.445 120.400 -0.023 0.000 3.118 610 D HA 0.137 4.777 4.640 -0.000 0.000 0.259 610 D C -2.217 174.104 176.300 0.034 0.000 1.292 610 D CA -1.783 52.218 54.000 0.002 0.000 0.784 610 D CB 1.176 41.976 40.800 0.000 0.000 1.413 610 D HN -0.162 nan 8.370 nan 0.000 0.583 611 P HA -0.119 nan 4.420 nan 0.000 0.216 611 P C 1.338 178.713 177.300 0.126 0.000 1.153 611 P CA 0.997 64.158 63.100 0.102 0.000 0.858 611 P CB 0.387 32.128 31.700 0.067 0.000 0.789 612 N N -0.579 118.160 118.700 0.064 0.000 2.120 612 N HA -0.147 4.592 4.740 -0.000 0.000 0.188 612 N C 1.695 177.228 175.510 0.037 0.000 1.024 612 N CA 0.937 54.010 53.050 0.038 0.000 0.852 612 N CB -0.987 37.509 38.487 0.016 0.000 1.003 612 N HN 0.114 nan 8.380 nan 0.000 0.424 613 L N 0.631 121.885 121.223 0.050 0.000 2.083 613 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 613 L C 2.088 179.009 176.870 0.085 0.000 1.083 613 L CA 1.333 56.199 54.840 0.043 0.000 0.752 613 L CB -0.831 41.250 42.059 0.036 0.000 0.899 613 L HN -0.019 nan 8.230 nan 0.000 0.433 614 F N 0.274 120.193 119.950 -0.051 0.000 2.051 614 F HA -0.192 4.335 4.527 -0.000 0.000 0.296 614 F C 2.249 178.017 175.800 -0.054 0.000 1.122 614 F CA 1.927 59.894 58.000 -0.056 0.000 1.201 614 F CB -0.638 38.333 39.000 -0.049 0.000 0.978 614 F HN 0.080 nan 8.300 nan 0.000 0.472 615 I N 0.189 120.677 120.570 -0.136 0.000 2.151 615 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 615 I C 2.743 178.740 176.117 -0.201 0.000 1.080 615 I CA 1.808 62.963 61.300 -0.242 0.000 1.339 615 I CB -0.607 37.339 38.000 -0.089 0.000 1.039 615 I HN 0.117 nan 8.210 nan 0.000 0.409 616 R N 0.619 121.052 120.500 -0.111 0.000 2.096 616 R HA -0.132 4.208 4.340 -0.000 0.000 0.240 616 R C 1.438 177.658 176.300 -0.133 0.000 1.139 616 R CA 1.173 57.215 56.100 -0.096 0.000 0.952 616 R CB -0.033 30.234 30.300 -0.056 0.000 0.854 616 R HN 0.259 nan 8.270 nan 0.000 0.436 620 Q N 1.580 121.298 119.800 -0.136 0.000 2.030 620 Q HA 0.050 4.389 4.340 -0.000 0.000 0.204 620 Q C 2.108 178.025 176.000 -0.139 0.000 0.986 620 Q CA 1.261 56.989 55.803 -0.125 0.000 0.843 620 Q CB -0.387 28.268 28.738 -0.139 0.000 0.904 620 Q HN 0.454 nan 8.270 nan 0.000 0.420 621 L N 0.121 121.215 121.223 -0.214 0.000 2.093 621 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 621 L C 2.515 179.325 176.870 -0.100 0.000 1.085 621 L CA 0.548 55.244 54.840 -0.240 0.000 0.755 621 L CB -0.528 41.219 42.059 -0.520 0.000 0.904 621 L HN 0.157 nan 8.230 nan 0.000 0.435 622 L N -0.665 120.502 121.223 -0.093 0.000 2.127 622 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 622 L C 2.245 179.105 176.870 -0.017 0.000 1.089 622 L CA 0.864 55.681 54.840 -0.038 0.000 0.757 622 L CB -0.209 41.817 42.059 -0.054 0.000 0.899 622 L HN 0.104 nan 8.230 nan 0.000 0.434 623 V N -1.311 118.585 119.914 -0.030 0.000 2.325 623 V HA -0.072 4.048 4.120 -0.000 0.000 0.229 623 V C 1.414 177.509 176.094 0.002 0.000 1.062 623 V CA 1.113 63.404 62.300 -0.015 0.000 1.039 623 V CB -0.322 31.486 31.823 -0.025 0.000 0.667 623 V HN 0.511 nan 8.190 nan 0.000 0.474 624 S N 0.000 115.699 115.700 -0.002 0.000 2.498 624 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 624 S CA 0.000 58.211 58.200 0.019 0.000 1.107 624 S CB 0.000 63.207 63.200 0.011 0.000 0.593 624 S HN 0.000 nan 8.310 nan 0.000 0.517