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 3nxb_1_B DATA FIRST_RESID 438 DATA SEQUENCE DDFTAMYKVL DVVKAHKDSW PFLEPVDESY APNYYQIIKA PMDISSMEKK DATA SEQUENCE LNGGLYCTKE EFVNDMKTMF RNCRKYNGES SEYTKMSDNL ERCFHRAMMK 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 438 D HA 0.000 nan 4.640 nan 0.000 0.175 438 D C 0.000 176.349 176.300 0.081 0.000 2.045 438 D CA 0.000 54.045 54.000 0.074 0.000 0.868 438 D CB 0.000 40.858 40.800 0.096 0.000 0.688 439 D N -0.222 120.226 120.400 0.079 0.000 2.178 439 D HA -0.021 4.626 4.640 0.012 0.000 0.202 439 D C 1.505 177.825 176.300 0.034 0.000 0.974 439 D CA 0.831 54.857 54.000 0.044 0.000 0.841 439 D CB -0.320 40.505 40.800 0.042 0.000 0.953 439 D HN 0.366 nan 8.370 nan 0.000 0.478 440 F N 1.676 121.615 119.950 -0.020 0.000 2.043 440 F HA -0.277 4.255 4.527 0.008 0.000 0.297 440 F C 2.271 178.084 175.800 0.022 0.000 1.121 440 F CA 1.803 59.801 58.000 -0.004 0.000 1.199 440 F CB -0.653 38.372 39.000 0.041 0.000 0.968 440 F HN -0.131 nan 8.300 nan 0.000 0.478 441 T N 0.826 115.432 114.554 0.086 0.000 2.746 441 T HA -0.154 4.203 4.350 0.012 0.000 0.267 441 T C 2.180 176.831 174.700 -0.082 0.000 1.039 441 T CA 1.408 63.495 62.100 -0.023 0.000 1.142 441 T CB -0.887 68.044 68.868 0.105 0.000 0.866 441 T HN 0.424 nan 8.240 nan 0.000 0.444 442 A N 1.863 124.651 122.820 -0.053 0.000 1.877 442 A HA -0.080 4.247 4.320 0.012 0.000 0.216 442 A C 2.297 179.810 177.584 -0.117 0.000 1.186 442 A CA 1.468 53.471 52.037 -0.056 0.000 0.620 442 A CB -0.545 18.437 19.000 -0.030 0.000 0.822 442 A HN 0.306 nan 8.150 nan 0.000 0.443 443 M N -2.191 117.259 119.600 -0.249 0.000 2.254 443 M HA -0.044 4.443 4.480 0.012 0.000 0.265 443 M C 2.059 178.065 176.300 -0.489 0.000 1.066 443 M CA 1.047 56.050 55.300 -0.495 0.000 1.123 443 M CB -1.389 30.643 32.600 -0.947 0.000 1.388 443 M HN 0.620 nan 8.290 nan 0.000 0.425 444 Y N 1.162 121.143 120.300 -0.532 0.000 2.224 444 Y HA -0.252 4.300 4.550 0.003 0.000 0.289 444 Y C 2.393 178.177 175.900 -0.193 0.000 1.146 444 Y CA 1.376 59.229 58.100 -0.413 0.000 1.182 444 Y CB 0.107 38.223 38.460 -0.573 0.000 0.983 444 Y HN 0.195 nan 8.280 nan 0.000 0.524 445 K N -0.691 119.737 120.400 0.046 0.000 2.026 445 K HA -0.184 4.144 4.320 0.012 0.000 0.208 445 K C 1.871 178.521 176.600 0.083 0.000 1.048 445 K CA 1.666 57.987 56.287 0.056 0.000 0.929 445 K CB -0.445 32.066 32.500 0.019 0.000 0.713 445 K HN 0.121 nan 8.250 nan 0.000 0.439 446 V N 1.609 121.570 119.914 0.077 0.000 2.282 446 V HA -0.261 3.867 4.120 0.012 0.000 0.249 446 V C 2.199 178.435 176.094 0.236 0.000 1.057 446 V CA 1.560 63.962 62.300 0.171 0.000 1.032 446 V CB -0.419 31.561 31.823 0.262 0.000 0.645 446 V HN 0.259 nan 8.190 nan 0.000 0.447 447 L N 0.304 121.651 121.223 0.207 0.000 2.017 447 L HA -0.160 4.187 4.340 0.012 0.000 0.208 447 L C 2.172 179.133 176.870 0.152 0.000 1.073 447 L CA 2.037 56.994 54.840 0.195 0.000 0.745 447 L CB -0.969 41.127 42.059 0.061 0.000 0.894 447 L HN 0.328 nan 8.230 nan 0.000 0.432 448 D N -0.975 119.522 120.400 0.162 0.000 2.149 448 D HA -0.163 4.484 4.640 0.012 0.000 0.198 448 D C 2.310 178.693 176.300 0.139 0.000 0.990 448 D CA 1.537 55.632 54.000 0.160 0.000 0.839 448 D CB -0.168 40.727 40.800 0.159 0.000 0.948 448 D HN 0.272 nan 8.370 nan 0.000 0.460 449 V N 0.670 120.667 119.914 0.138 0.000 2.427 449 V HA -0.177 3.951 4.120 0.012 0.000 0.248 449 V C 2.638 178.831 176.094 0.165 0.000 1.051 449 V CA 0.902 63.284 62.300 0.136 0.000 1.048 449 V CB -0.302 31.594 31.823 0.122 0.000 0.666 449 V HN 0.053 nan 8.190 nan 0.000 0.456 450 V N -0.241 119.776 119.914 0.172 0.000 2.307 450 V HA -0.241 3.887 4.120 0.012 0.000 0.245 450 V C 2.432 178.623 176.094 0.162 0.000 1.045 450 V CA 2.090 64.485 62.300 0.158 0.000 1.024 450 V CB -0.642 31.264 31.823 0.137 0.000 0.651 450 V HN 0.502 nan 8.190 nan 0.000 0.449 451 K N 0.357 120.846 120.400 0.148 0.000 2.063 451 K HA -0.193 4.134 4.320 0.012 0.000 0.208 451 K C 2.119 178.820 176.600 0.167 0.000 1.048 451 K CA 1.651 58.028 56.287 0.150 0.000 0.928 451 K CB -0.308 32.271 32.500 0.132 0.000 0.713 451 K HN 0.447 nan 8.250 nan 0.000 0.442 452 A N 0.951 123.865 122.820 0.156 0.000 2.121 452 A HA -0.133 4.194 4.320 0.012 0.000 0.218 452 A C 0.884 178.561 177.584 0.154 0.000 1.154 452 A CA 0.522 52.641 52.037 0.137 0.000 0.679 452 A CB -0.614 18.451 19.000 0.109 0.000 0.795 452 A HN 0.419 nan 8.150 nan 0.000 0.458 453 H N 0.882 120.011 119.070 0.098 0.000 2.928 453 H HA 0.039 4.602 4.556 0.012 0.000 0.338 453 H C 1.395 176.798 175.328 0.126 0.000 1.047 453 H CA 1.098 57.202 56.048 0.094 0.000 1.435 453 H CB 0.839 30.648 29.762 0.079 0.000 1.428 453 H HN 0.523 nan 8.280 nan 0.000 0.590 454 K N 3.148 123.484 120.400 -0.105 0.000 2.152 454 K HA -0.150 4.178 4.320 0.012 0.000 0.206 454 K C 0.281 177.079 176.600 0.331 0.000 1.048 454 K CA 1.902 58.243 56.287 0.090 0.000 0.933 454 K CB 0.223 32.709 32.500 -0.022 0.000 0.721 454 K HN 0.398 nan 8.250 nan 0.000 0.447 455 D N 1.052 121.755 120.400 0.505 0.000 2.319 455 D HA -0.005 4.643 4.640 0.012 0.000 0.230 455 D C 1.264 177.727 176.300 0.272 0.000 1.094 455 D CA 0.613 54.827 54.000 0.358 0.000 0.856 455 D CB 0.586 41.571 40.800 0.308 0.000 0.915 455 D HN 0.450 nan 8.370 nan 0.000 0.517 456 S N -0.132 115.766 115.700 0.330 0.000 2.461 456 S HA -0.091 4.387 4.470 0.012 0.000 0.228 456 S C 2.058 176.822 174.600 0.274 0.000 1.005 456 S CA -0.290 58.104 58.200 0.324 0.000 0.942 456 S CB -0.735 62.625 63.200 0.267 0.000 0.776 456 S HN 0.545 nan 8.310 nan 0.000 0.514 457 W N 2.534 123.950 121.300 0.194 0.000 2.325 457 W HA 0.015 4.681 4.660 0.010 0.000 0.299 457 W C -1.748 174.746 176.519 -0.042 0.000 1.215 457 W CA 1.101 58.489 57.345 0.072 0.000 1.244 457 W CB -2.429 27.056 29.460 0.041 0.000 1.140 457 W HN 0.330 nan 8.180 nan 0.000 0.523 458 P HA -0.053 nan 4.420 nan 0.000 0.233 458 P C 0.643 177.432 177.300 -0.851 0.000 1.167 458 P CA 1.237 63.758 63.100 -0.965 0.000 0.770 458 P CB -0.550 30.251 31.700 -1.498 0.000 0.837 459 F N -2.445 117.422 119.950 -0.138 0.000 2.706 459 F HA 0.266 4.799 4.527 0.011 0.000 0.313 459 F C 1.711 177.474 175.800 -0.061 0.000 1.096 459 F CA -0.091 57.844 58.000 -0.109 0.000 1.219 459 F CB -0.541 38.402 39.000 -0.095 0.000 1.051 459 F HN -0.240 nan 8.300 nan 0.000 0.568 460 L N -0.416 120.859 121.223 0.087 0.000 2.217 460 L HA 0.013 4.360 4.340 0.012 0.000 0.211 460 L C 0.540 177.439 176.870 0.048 0.000 1.107 460 L CA 1.374 56.269 54.840 0.090 0.000 0.783 460 L CB -0.100 42.025 42.059 0.110 0.000 0.919 460 L HN 0.095 nan 8.230 nan 0.000 0.442 461 E N -1.430 118.776 120.200 0.010 0.000 2.392 461 E HA 0.340 4.697 4.350 0.012 0.000 0.269 461 E C -2.434 174.147 176.600 -0.031 0.000 0.924 461 E CA -2.305 54.094 56.400 -0.002 0.000 0.784 461 E CB 1.812 31.509 29.700 -0.005 0.000 1.292 461 E HN -0.221 nan 8.360 nan 0.000 0.447 462 P HA -0.056 nan 4.420 nan 0.000 0.265 462 P C -0.606 176.657 177.300 -0.062 0.000 1.187 462 P CA 0.016 63.116 63.100 -0.000 0.000 0.766 462 P CB 0.319 32.049 31.700 0.050 0.000 0.820 463 V N 3.445 123.247 119.914 -0.188 0.000 2.599 463 V HA -0.027 4.100 4.120 0.012 0.000 0.300 463 V C 0.820 176.824 176.094 -0.151 0.000 1.034 463 V CA 0.504 62.553 62.300 -0.417 0.000 1.115 463 V CB 0.133 31.233 31.823 -1.206 0.000 0.934 463 V HN 0.552 nan 8.190 nan 0.000 0.485 464 D N 3.773 124.122 120.400 -0.086 0.000 2.313 464 D HA 0.122 4.769 4.640 0.012 0.000 0.239 464 D C 1.028 177.368 176.300 0.067 0.000 1.142 464 D CA -0.174 53.875 54.000 0.081 0.000 0.847 464 D CB 1.286 42.200 40.800 0.191 0.000 1.082 464 D HN 0.660 nan 8.370 nan 0.000 0.480 465 E N 1.344 121.611 120.200 0.111 0.000 2.331 465 E HA -0.150 4.208 4.350 0.012 0.000 0.199 465 E C 1.374 177.989 176.600 0.025 0.000 1.008 465 E CA 0.765 57.212 56.400 0.078 0.000 0.843 465 E CB 0.303 30.107 29.700 0.173 0.000 0.761 465 E HN 0.502 nan 8.360 nan 0.000 0.507 466 S N -0.708 114.981 115.700 -0.019 0.000 2.561 466 S HA -0.077 4.400 4.470 0.012 0.000 0.225 466 S C 0.946 175.320 174.600 -0.376 0.000 0.977 466 S CA 0.327 58.408 58.200 -0.198 0.000 0.926 466 S CB -0.098 62.933 63.200 -0.282 0.000 0.769 466 S HN 0.298 nan 8.310 nan 0.000 0.533 467 Y N 1.037 121.328 120.300 -0.015 0.000 2.612 467 Y HA 0.659 5.216 4.550 0.012 0.000 0.250 467 Y C 0.852 176.731 175.900 -0.035 0.000 1.175 467 Y CA -0.365 57.725 58.100 -0.017 0.000 1.205 467 Y CB 0.655 39.099 38.460 -0.027 0.000 1.201 467 Y HN 0.363 nan 8.280 nan 0.000 0.532 468 A N 0.259 123.123 122.820 0.073 0.000 3.399 468 A HA 0.432 4.760 4.320 0.012 0.000 0.262 468 A C -3.009 174.653 177.584 0.130 0.000 1.145 468 A CA -1.193 50.886 52.037 0.070 0.000 0.916 468 A CB -0.016 18.834 19.000 -0.250 0.000 1.360 468 A HN -0.134 nan 8.150 nan 0.000 0.628 469 P HA 0.050 nan 4.420 nan 0.000 0.263 469 P C 0.750 178.174 177.300 0.207 0.000 1.175 469 P CA 1.250 64.439 63.100 0.149 0.000 0.761 469 P CB 0.339 32.108 31.700 0.117 0.000 0.794 470 N N 1.269 120.050 118.700 0.135 0.000 2.778 470 N HA -0.297 4.450 4.740 0.012 0.000 0.249 470 N C 0.608 176.160 175.510 0.070 0.000 1.069 470 N CA 0.925 54.047 53.050 0.121 0.000 0.831 470 N CB -2.106 36.459 38.487 0.129 0.000 1.142 470 N HN 0.493 nan 8.380 nan 0.000 0.573 471 Y N -0.256 119.923 120.300 -0.201 0.000 2.114 471 Y HA -0.279 4.278 4.550 0.012 0.000 0.282 471 Y C 1.689 177.300 175.900 -0.482 0.000 1.165 471 Y CA 2.349 60.080 58.100 -0.615 0.000 1.148 471 Y CB -0.381 37.494 38.460 -0.975 0.000 0.972 471 Y HN 0.409 nan 8.280 nan 0.000 0.504 472 Y N -0.533 119.760 120.300 -0.011 0.000 2.561 472 Y HA -0.112 4.445 4.550 0.013 0.000 0.291 472 Y C 2.547 178.403 175.900 -0.074 0.000 1.141 472 Y CA 1.007 59.081 58.100 -0.043 0.000 1.303 472 Y CB -0.240 38.241 38.460 0.035 0.000 1.015 472 Y HN 0.253 nan 8.280 nan 0.000 0.547 473 Q N 0.359 120.182 119.800 0.038 0.000 2.187 473 Q HA -0.088 4.259 4.340 0.012 0.000 0.199 473 Q C 1.765 177.739 176.000 -0.042 0.000 0.957 473 Q CA 1.211 57.022 55.803 0.013 0.000 0.857 473 Q CB 0.036 28.792 28.738 0.030 0.000 0.929 473 Q HN 0.549 nan 8.270 nan 0.000 0.453 474 I N 0.254 120.758 120.570 -0.109 0.000 2.494 474 I HA -0.050 4.127 4.170 0.012 0.000 0.250 474 I C 0.426 176.424 176.117 -0.198 0.000 1.112 474 I CA 0.240 61.471 61.300 -0.116 0.000 1.438 474 I CB 0.451 38.426 38.000 -0.042 0.000 1.111 474 I HN 0.108 nan 8.210 nan 0.000 0.431 475 I N 2.049 122.384 120.570 -0.392 0.000 2.330 475 I HA 0.139 4.316 4.170 0.012 0.000 0.286 475 I C 0.706 176.716 176.117 -0.179 0.000 1.025 475 I CA -0.091 60.972 61.300 -0.396 0.000 1.197 475 I CB 1.283 38.764 38.000 -0.865 0.000 1.358 475 I HN 0.099 nan 8.210 nan 0.000 0.467 476 K N 4.324 124.674 120.400 -0.083 0.000 2.361 476 K HA 0.221 4.548 4.320 0.012 0.000 0.196 476 K C 0.733 177.341 176.600 0.012 0.000 1.039 476 K CA 0.382 56.660 56.287 -0.015 0.000 1.001 476 K CB 0.570 33.060 32.500 -0.016 0.000 0.795 476 K HN 0.585 nan 8.250 nan 0.000 0.495 477 A N 3.313 126.133 122.820 -0.000 0.000 3.105 477 A HA 0.342 4.670 4.320 0.012 0.000 0.336 477 A C -2.550 175.054 177.584 0.034 0.000 1.042 477 A CA -1.365 50.682 52.037 0.016 0.000 0.851 477 A CB 0.244 19.243 19.000 -0.003 0.000 1.068 477 A HN -0.111 nan 8.150 nan 0.000 0.477 478 P HA 0.433 nan 4.420 nan 0.000 0.271 478 P C -0.541 176.813 177.300 0.089 0.000 1.218 478 P CA -0.013 63.184 63.100 0.161 0.000 0.780 478 P CB 0.946 32.867 31.700 0.369 0.000 0.901 479 M N 2.221 121.855 119.600 0.058 0.000 2.465 479 M HA 0.401 4.888 4.480 0.012 0.000 0.284 479 M C -1.915 174.376 176.300 -0.016 0.000 1.212 479 M CA -0.422 54.874 55.300 -0.005 0.000 0.910 479 M CB 2.110 34.662 32.600 -0.080 0.000 1.725 479 M HN 0.542 nan 8.290 nan 0.000 0.477 480 D N 2.455 122.840 120.400 -0.025 0.000 2.665 480 D HA 0.325 4.972 4.640 0.012 0.000 0.287 480 D C 0.214 176.502 176.300 -0.020 0.000 1.266 480 D CA -0.496 53.498 54.000 -0.010 0.000 0.830 480 D CB 0.710 41.515 40.800 0.010 0.000 1.356 480 D HN 0.619 nan 8.370 nan 0.000 0.437 481 I N 0.428 121.002 120.570 0.006 0.000 2.286 481 I HA -0.253 3.925 4.170 0.012 0.000 0.248 481 I C 2.679 178.811 176.117 0.026 0.000 1.115 481 I CA 1.492 62.798 61.300 0.010 0.000 1.392 481 I CB -0.295 37.732 38.000 0.045 0.000 1.065 481 I HN 0.436 nan 8.210 nan 0.000 0.418 482 S N 0.238 115.958 115.700 0.033 0.000 2.356 482 S HA -0.197 4.280 4.470 0.012 0.000 0.223 482 S C 2.254 176.871 174.600 0.028 0.000 1.032 482 S CA 2.117 60.337 58.200 0.034 0.000 1.005 482 S CB -0.229 62.991 63.200 0.033 0.000 0.867 482 S HN 0.419 nan 8.310 nan 0.000 0.449 483 S N 1.254 116.968 115.700 0.022 0.000 2.368 483 S HA -0.007 4.470 4.470 0.012 0.000 0.225 483 S C 1.924 176.547 174.600 0.038 0.000 1.030 483 S CA 1.616 59.827 58.200 0.019 0.000 0.999 483 S CB -0.395 62.812 63.200 0.013 0.000 0.844 483 S HN 0.535 nan 8.310 nan 0.000 0.459 484 M N 0.786 120.425 119.600 0.066 0.000 2.175 484 M HA -0.103 4.384 4.480 0.012 0.000 0.264 484 M C 2.355 178.741 176.300 0.142 0.000 1.063 484 M CA 1.239 56.648 55.300 0.182 0.000 1.119 484 M CB -0.325 32.373 32.600 0.163 0.000 1.377 484 M HN 0.341 nan 8.290 nan 0.000 0.415 485 E N 0.828 121.041 120.200 0.022 0.000 2.072 485 E HA -0.190 4.167 4.350 0.012 0.000 0.191 485 E C 1.799 178.393 176.600 -0.010 0.000 0.985 485 E CA 1.272 57.620 56.400 -0.087 0.000 0.801 485 E CB 0.186 29.855 29.700 -0.051 0.000 0.750 485 E HN 0.380 nan 8.360 nan 0.000 0.452 486 K N 0.300 120.716 120.400 0.027 0.000 2.147 486 K HA -0.135 4.192 4.320 0.012 0.000 0.205 486 K C 2.126 178.734 176.600 0.012 0.000 1.049 486 K CA 1.353 57.660 56.287 0.033 0.000 0.936 486 K CB 0.045 32.555 32.500 0.017 0.000 0.722 486 K HN 0.017 nan 8.250 nan 0.000 0.446 487 K N 0.639 121.025 120.400 -0.023 0.000 2.062 487 K HA -0.020 4.308 4.320 0.012 0.000 0.205 487 K C 2.083 178.652 176.600 -0.052 0.000 1.051 487 K CA 0.757 56.944 56.287 -0.167 0.000 0.941 487 K CB -0.053 32.174 32.500 -0.456 0.000 0.719 487 K HN 0.036 nan 8.250 nan 0.000 0.440 488 L N 1.512 122.829 121.223 0.157 0.000 1.990 488 L HA -0.269 4.078 4.340 0.012 0.000 0.213 488 L C 2.031 179.125 176.870 0.373 0.000 1.072 488 L CA 1.260 56.253 54.840 0.256 0.000 0.755 488 L CB -0.498 41.506 42.059 -0.091 0.000 0.889 488 L HN 0.275 nan 8.230 nan 0.000 0.432 489 N N -0.008 118.865 118.700 0.288 0.000 2.223 489 N HA -0.113 4.635 4.740 0.012 0.000 0.185 489 N C 1.629 177.236 175.510 0.162 0.000 1.016 489 N CA 1.480 54.719 53.050 0.316 0.000 0.863 489 N CB -0.315 38.323 38.487 0.251 0.000 0.983 489 N HN 0.382 nan 8.380 nan 0.000 0.429 490 G N -0.484 108.372 108.800 0.093 0.000 2.985 490 G HA2 0.215 4.182 3.960 0.012 0.000 0.209 490 G HA3 0.215 4.182 3.960 0.012 0.000 0.209 490 G C 0.910 175.820 174.900 0.015 0.000 1.165 490 G CA 0.352 45.471 45.100 0.032 0.000 0.776 490 G HN 0.393 nan 8.290 nan 0.000 0.541 491 G N 0.102 108.935 108.800 0.053 0.000 2.249 491 G HA2 -0.280 3.688 3.960 0.012 0.000 0.273 491 G HA3 -0.280 3.688 3.960 0.012 0.000 0.273 491 G C 0.843 175.745 174.900 0.004 0.000 1.036 491 G CA 0.493 45.621 45.100 0.046 0.000 0.824 491 G HN 0.496 nan 8.290 nan 0.000 0.504 492 L N -1.097 120.078 121.223 -0.080 0.000 2.628 492 L HA 0.329 4.676 4.340 0.012 0.000 0.229 492 L C 0.350 177.048 176.870 -0.287 0.000 1.137 492 L CA -0.269 54.458 54.840 -0.188 0.000 0.909 492 L CB 0.116 42.018 42.059 -0.263 0.000 1.137 492 L HN 0.268 nan 8.230 nan 0.000 0.470 493 Y N -2.074 118.273 120.300 0.077 0.000 2.328 493 Y HA 0.155 4.715 4.550 0.015 0.000 0.337 493 Y C 1.099 177.043 175.900 0.073 0.000 1.008 493 Y CA -0.983 57.168 58.100 0.085 0.000 1.129 493 Y CB 1.118 39.646 38.460 0.113 0.000 1.185 493 Y HN -0.049 nan 8.280 nan 0.000 0.476 494 C N 0.312 119.744 119.300 0.220 0.000 2.485 494 C HA 0.090 4.558 4.460 0.012 0.000 0.277 494 C C 1.063 176.135 174.990 0.137 0.000 1.376 494 C CA 1.002 60.104 59.018 0.140 0.000 1.759 494 C CB -0.740 27.059 27.740 0.098 0.000 1.970 494 C HN 0.944 nan 8.230 nan 0.000 0.509 495 T N -3.225 111.425 114.554 0.160 0.000 2.816 495 T HA 0.301 4.658 4.350 0.012 0.000 0.299 495 T C 0.297 175.059 174.700 0.102 0.000 1.230 495 T CA -0.611 61.557 62.100 0.114 0.000 1.007 495 T CB 1.802 70.723 68.868 0.088 0.000 1.289 495 T HN 0.082 nan 8.240 nan 0.000 0.508 496 K N 0.319 120.761 120.400 0.070 0.000 2.032 496 K HA -0.183 4.144 4.320 0.012 0.000 0.209 496 K C 2.036 178.692 176.600 0.093 0.000 1.048 496 K CA 1.985 58.309 56.287 0.060 0.000 0.927 496 K CB -0.222 32.312 32.500 0.057 0.000 0.712 496 K HN 0.794 nan 8.250 nan 0.000 0.441 497 E N 0.471 120.720 120.200 0.082 0.000 2.160 497 E HA -0.258 4.099 4.350 0.012 0.000 0.195 497 E C 1.815 178.452 176.600 0.062 0.000 0.991 497 E CA 1.299 57.745 56.400 0.076 0.000 0.810 497 E CB 0.070 29.808 29.700 0.063 0.000 0.742 497 E HN 0.376 nan 8.360 nan 0.000 0.466 498 E N -0.606 119.644 120.200 0.083 0.000 2.106 498 E HA -0.173 4.184 4.350 0.012 0.000 0.192 498 E C 1.809 178.427 176.600 0.030 0.000 0.984 498 E CA 0.855 57.332 56.400 0.128 0.000 0.806 498 E CB -0.162 29.702 29.700 0.273 0.000 0.750 498 E HN 0.312 nan 8.360 nan 0.000 0.458 499 F N 0.673 120.353 119.950 -0.449 0.000 2.113 499 F HA -0.186 4.348 4.527 0.012 0.000 0.297 499 F C 1.968 177.584 175.800 -0.307 0.000 1.103 499 F CA 1.107 58.627 58.000 -0.800 0.000 1.248 499 F CB -0.405 38.009 39.000 -0.977 0.000 0.999 499 F HN -0.167 nan 8.300 nan 0.000 0.475 500 V N 1.306 121.107 119.914 -0.188 0.000 2.332 500 V HA -0.360 3.767 4.120 0.012 0.000 0.248 500 V C 2.187 178.157 176.094 -0.207 0.000 1.055 500 V CA 2.209 64.439 62.300 -0.116 0.000 1.038 500 V CB -0.961 30.966 31.823 0.174 0.000 0.651 500 V HN 0.393 nan 8.190 nan 0.000 0.450 501 N N 0.175 118.798 118.700 -0.128 0.000 2.166 501 N HA -0.151 4.596 4.740 0.012 0.000 0.186 501 N C 1.544 176.940 175.510 -0.190 0.000 1.019 501 N CA 1.516 54.502 53.050 -0.106 0.000 0.856 501 N CB -0.450 38.022 38.487 -0.025 0.000 0.993 501 N HN 0.479 nan 8.380 nan 0.000 0.426 502 D N 0.402 120.659 120.400 -0.238 0.000 2.097 502 D HA -0.072 4.575 4.640 0.012 0.000 0.195 502 D C 2.024 178.025 176.300 -0.498 0.000 0.989 502 D CA 0.637 54.480 54.000 -0.263 0.000 0.827 502 D CB -0.123 40.601 40.800 -0.128 0.000 0.966 502 D HN 0.124 nan 8.370 nan 0.000 0.456 503 M N 0.501 119.628 119.600 -0.788 0.000 2.080 503 M HA -0.165 4.322 4.480 0.012 0.000 0.260 503 M C 1.975 177.591 176.300 -1.140 0.000 1.068 503 M CA 1.409 56.020 55.300 -1.149 0.000 1.109 503 M CB -0.585 31.034 32.600 -1.635 0.000 1.342 503 M HN 0.013 nan 8.290 nan 0.000 0.405 504 K N -0.888 119.142 120.400 -0.617 0.000 2.063 504 K HA -0.125 4.203 4.320 0.012 0.000 0.208 504 K C 1.930 178.388 176.600 -0.236 0.000 1.048 504 K CA 1.824 57.960 56.287 -0.252 0.000 0.928 504 K CB -0.328 32.145 32.500 -0.045 0.000 0.713 504 K HN 0.332 nan 8.250 nan 0.000 0.442 505 T N 1.751 116.154 114.554 -0.252 0.000 2.720 505 T HA -0.199 4.158 4.350 0.012 0.000 0.268 505 T C 1.725 176.303 174.700 -0.204 0.000 1.037 505 T CA 1.492 63.489 62.100 -0.172 0.000 1.144 505 T CB -0.138 68.652 68.868 -0.129 0.000 0.864 505 T HN 0.274 nan 8.240 nan 0.000 0.444 506 M N 0.199 119.569 119.600 -0.383 0.000 2.080 506 M HA -0.129 4.359 4.480 0.012 0.000 0.260 506 M C 1.663 177.809 176.300 -0.257 0.000 1.068 506 M CA 1.921 57.005 55.300 -0.361 0.000 1.109 506 M CB -0.271 31.990 32.600 -0.566 0.000 1.342 506 M HN 0.199 nan 8.290 nan 0.000 0.405 507 F N -0.041 119.782 119.950 -0.211 0.000 2.102 507 F HA -0.105 4.431 4.527 0.014 0.000 0.298 507 F C 2.660 178.411 175.800 -0.080 0.000 1.105 507 F CA 1.535 59.417 58.000 -0.196 0.000 1.239 507 F CB -1.324 37.533 39.000 -0.237 0.000 0.991 507 F HN 0.194 nan 8.300 nan 0.000 0.474 508 R N 0.575 121.136 120.500 0.101 0.000 2.081 508 R HA -0.167 4.180 4.340 0.012 0.000 0.235 508 R C 2.072 178.408 176.300 0.061 0.000 1.131 508 R CA 1.612 57.752 56.100 0.066 0.000 0.960 508 R CB -0.278 30.040 30.300 0.029 0.000 0.856 508 R HN 0.178 nan 8.270 nan 0.000 0.436 509 N N 0.464 119.191 118.700 0.045 0.000 2.094 509 N HA -0.226 4.522 4.740 0.012 0.000 0.191 509 N C 1.864 177.468 175.510 0.157 0.000 1.023 509 N CA 1.457 54.546 53.050 0.065 0.000 0.857 509 N CB -0.939 37.593 38.487 0.074 0.000 1.013 509 N HN 0.326 nan 8.380 nan 0.000 0.426 510 C N 1.309 120.730 119.300 0.202 0.000 2.432 510 C HA -0.009 4.459 4.460 0.012 0.000 0.277 510 C C 2.792 177.913 174.990 0.217 0.000 1.249 510 C CA 0.799 59.985 59.018 0.280 0.000 1.725 510 C CB -0.875 27.089 27.740 0.373 0.000 2.028 510 C HN 0.441 nan 8.230 nan 0.000 0.477 511 R N 0.565 121.156 120.500 0.152 0.000 2.096 511 R HA -0.154 4.193 4.340 0.012 0.000 0.235 511 R C 2.260 178.607 176.300 0.078 0.000 1.127 511 R CA 2.022 58.184 56.100 0.102 0.000 0.968 511 R CB -0.321 30.022 30.300 0.071 0.000 0.861 511 R HN 0.562 nan 8.270 nan 0.000 0.440 512 K N -0.519 119.929 120.400 0.079 0.000 2.057 512 K HA -0.192 4.135 4.320 0.012 0.000 0.206 512 K C 1.855 178.490 176.600 0.058 0.000 1.050 512 K CA 1.555 57.870 56.287 0.048 0.000 0.935 512 K CB -0.585 31.932 32.500 0.028 0.000 0.715 512 K HN 0.254 nan 8.250 nan 0.000 0.439 513 Y N 0.874 121.165 120.300 -0.014 0.000 2.176 513 Y HA 0.032 4.590 4.550 0.014 0.000 0.291 513 Y C 1.170 177.088 175.900 0.029 0.000 1.122 513 Y CA 2.117 60.207 58.100 -0.018 0.000 1.128 513 Y CB -0.257 38.211 38.460 0.012 0.000 1.005 513 Y HN 0.243 nan 8.280 nan 0.000 0.509 514 N N -0.083 118.616 118.700 -0.003 0.000 2.424 514 N HA 0.280 5.027 4.740 0.012 0.000 0.178 514 N C 0.050 175.547 175.510 -0.023 0.000 1.060 514 N CA 0.660 53.682 53.050 -0.046 0.000 0.901 514 N CB 0.461 39.039 38.487 0.153 0.000 0.979 514 N HN 0.466 nan 8.380 nan 0.000 0.451 515 G N 1.036 109.834 108.800 -0.004 0.000 2.663 515 G HA2 -0.214 3.754 3.960 0.012 0.000 0.686 515 G HA3 -0.214 3.754 3.960 0.012 0.000 0.686 515 G C 0.195 175.111 174.900 0.027 0.000 1.246 515 G CA -0.289 44.811 45.100 -0.000 0.000 0.795 515 G HN 0.074 nan 8.290 nan 0.000 0.627 516 E N 0.248 120.458 120.200 0.016 0.000 2.097 516 E HA -0.150 4.207 4.350 0.012 0.000 0.196 516 E C 2.498 179.110 176.600 0.020 0.000 1.000 516 E CA 2.961 59.372 56.400 0.018 0.000 0.804 516 E CB -0.184 29.521 29.700 0.008 0.000 0.740 516 E HN 1.328 nan 8.360 nan 0.000 0.454 517 S N -1.121 114.589 115.700 0.017 0.000 2.554 517 S HA 0.224 4.701 4.470 0.012 0.000 0.226 517 S C 0.610 175.222 174.600 0.019 0.000 0.980 517 S CA 0.050 58.258 58.200 0.013 0.000 0.939 517 S CB -0.090 63.114 63.200 0.006 0.000 0.832 517 S HN 0.149 nan 8.310 nan 0.000 0.486 518 S N 1.444 117.168 115.700 0.040 0.000 2.558 518 S HA 0.093 4.570 4.470 0.012 0.000 0.288 518 S C 1.318 175.933 174.600 0.025 0.000 1.318 518 S CA -0.292 57.946 58.200 0.063 0.000 1.056 518 S CB 0.391 63.678 63.200 0.144 0.000 0.853 518 S HN 0.442 nan 8.310 nan 0.000 0.505 519 E N 3.426 123.592 120.200 -0.055 0.000 2.160 519 E HA -0.158 4.200 4.350 0.012 0.000 0.195 519 E C 1.399 177.884 176.600 -0.192 0.000 0.991 519 E CA 1.627 57.931 56.400 -0.159 0.000 0.810 519 E CB -0.367 29.168 29.700 -0.275 0.000 0.742 519 E HN 0.877 nan 8.360 nan 0.000 0.466 520 Y N 0.936 121.251 120.300 0.025 0.000 2.293 520 Y HA -0.108 4.450 4.550 0.013 0.000 0.291 520 Y C 2.623 178.595 175.900 0.120 0.000 1.137 520 Y CA 1.431 59.551 58.100 0.032 0.000 1.202 520 Y CB -0.612 37.848 38.460 -0.001 0.000 0.990 520 Y HN -0.010 nan 8.280 nan 0.000 0.537 521 T N -0.161 114.522 114.554 0.215 0.000 2.857 521 T HA -0.128 4.229 4.350 0.012 0.000 0.266 521 T C 1.762 176.498 174.700 0.060 0.000 1.048 521 T CA 1.216 63.400 62.100 0.139 0.000 1.139 521 T CB -0.122 68.805 68.868 0.098 0.000 0.874 521 T HN 0.287 nan 8.240 nan 0.000 0.455 522 K N 0.917 121.338 120.400 0.035 0.000 2.063 522 K HA -0.005 4.323 4.320 0.012 0.000 0.208 522 K C 2.337 178.937 176.600 -0.000 0.000 1.048 522 K CA 1.315 57.603 56.287 0.002 0.000 0.928 522 K CB -0.282 32.215 32.500 -0.006 0.000 0.713 522 K HN 0.352 nan 8.250 nan 0.000 0.442 523 M N 0.262 119.887 119.600 0.042 0.000 2.117 523 M HA -0.173 4.315 4.480 0.012 0.000 0.262 523 M C 2.523 178.814 176.300 -0.015 0.000 1.065 523 M CA 1.388 56.731 55.300 0.071 0.000 1.114 523 M CB -0.352 32.336 32.600 0.147 0.000 1.361 523 M HN 0.104 nan 8.290 nan 0.000 0.408 524 S N 0.357 116.061 115.700 0.007 0.000 2.370 524 S HA -0.185 4.293 4.470 0.012 0.000 0.226 524 S C 1.446 175.795 174.600 -0.418 0.000 1.033 524 S CA 1.730 59.771 58.200 -0.265 0.000 1.011 524 S CB -0.355 62.815 63.200 -0.050 0.000 0.852 524 S HN 0.383 nan 8.310 nan 0.000 0.457 525 D N 1.346 121.592 120.400 -0.257 0.000 2.144 525 D HA -0.034 4.613 4.640 0.012 0.000 0.200 525 D C 1.948 178.067 176.300 -0.301 0.000 0.978 525 D CA 0.753 54.584 54.000 -0.282 0.000 0.833 525 D CB -0.615 40.099 40.800 -0.143 0.000 0.961 525 D HN 0.385 nan 8.370 nan 0.000 0.470 526 N N 0.497 119.059 118.700 -0.230 0.000 2.120 526 N HA -0.077 4.670 4.740 0.012 0.000 0.188 526 N C 2.057 177.283 175.510 -0.472 0.000 1.024 526 N CA 0.385 53.296 53.050 -0.233 0.000 0.852 526 N CB -0.316 38.126 38.487 -0.076 0.000 1.003 526 N HN 0.246 nan 8.380 nan 0.000 0.424 527 L N 1.061 121.945 121.223 -0.565 0.000 2.093 527 L HA -0.135 4.212 4.340 0.012 0.000 0.208 527 L C 2.414 178.939 176.870 -0.575 0.000 1.085 527 L CA 1.063 55.552 54.840 -0.585 0.000 0.755 527 L CB -0.319 41.493 42.059 -0.412 0.000 0.904 527 L HN 0.267 nan 8.230 nan 0.000 0.435 528 E N 0.293 119.894 120.200 -0.997 0.000 2.051 528 E HA -0.240 4.118 4.350 0.012 0.000 0.192 528 E C 2.330 178.569 176.600 -0.601 0.000 0.991 528 E CA 1.066 56.726 56.400 -1.234 0.000 0.799 528 E CB 0.099 28.927 29.700 -1.454 0.000 0.748 528 E HN 0.314 nan 8.360 nan 0.000 0.449 529 R N 0.025 120.306 120.500 -0.364 0.000 2.096 529 R HA -0.188 4.159 4.340 0.012 0.000 0.240 529 R C 2.738 178.984 176.300 -0.089 0.000 1.139 529 R CA 1.447 57.463 56.100 -0.141 0.000 0.952 529 R CB -0.898 29.351 30.300 -0.086 0.000 0.854 529 R HN 0.377 nan 8.270 nan 0.000 0.436 530 C N 0.412 119.637 119.300 -0.126 0.000 2.413 530 C HA -0.173 4.294 4.460 0.012 0.000 0.276 530 C C 2.482 177.499 174.990 0.044 0.000 1.248 530 C CA 0.718 59.723 59.018 -0.021 0.000 1.742 530 C CB -1.232 26.470 27.740 -0.063 0.000 2.017 530 C HN 0.536 nan 8.230 nan 0.000 0.481 531 F N 1.050 120.917 119.950 -0.138 0.000 2.075 531 F HA -0.078 4.456 4.527 0.012 0.000 0.297 531 F C 2.310 178.103 175.800 -0.011 0.000 1.113 531 F CA 2.388 60.345 58.000 -0.070 0.000 1.218 531 F CB -1.160 37.793 39.000 -0.078 0.000 0.984 531 F HN 0.427 nan 8.300 nan 0.000 0.472 532 H N -1.199 117.758 119.070 -0.188 0.000 2.387 532 H HA -0.168 4.395 4.556 0.013 0.000 0.299 532 H C 2.252 177.449 175.328 -0.218 0.000 1.099 532 H CA 1.169 57.043 56.048 -0.290 0.000 1.315 532 H CB -0.071 29.620 29.762 -0.119 0.000 1.380 532 H HN 0.077 nan 8.280 nan 0.000 0.513 533 R N 1.465 121.964 120.500 -0.003 0.000 2.066 533 R HA -0.029 4.318 4.340 0.012 0.000 0.232 533 R C 2.351 178.628 176.300 -0.038 0.000 1.131 533 R CA 1.452 57.544 56.100 -0.012 0.000 0.955 533 R CB -0.832 29.476 30.300 0.013 0.000 0.851 533 R HN 0.263 nan 8.270 nan 0.000 0.432 534 A N 0.612 123.407 122.820 -0.041 0.000 1.948 534 A HA -0.161 4.166 4.320 0.012 0.000 0.220 534 A C 2.037 179.572 177.584 -0.083 0.000 1.177 534 A CA 1.889 53.908 52.037 -0.030 0.000 0.636 534 A CB -0.490 18.530 19.000 0.033 0.000 0.815 534 A HN 0.347 nan 8.150 nan 0.000 0.449 535 M N -1.065 118.413 119.600 -0.203 0.000 2.557 535 M HA 0.024 4.511 4.480 0.012 0.000 0.259 535 M C 1.928 178.161 176.300 -0.112 0.000 1.086 535 M CA 1.021 56.199 55.300 -0.203 0.000 1.096 535 M CB -1.046 31.320 32.600 -0.391 0.000 1.424 535 M HN 0.513 nan 8.290 nan 0.000 0.488 536 M N -0.011 119.538 119.600 -0.085 0.000 2.287 536 M HA -0.029 4.458 4.480 0.012 0.000 0.266 536 M C 1.291 177.571 176.300 -0.034 0.000 1.079 536 M CA 1.031 56.299 55.300 -0.054 0.000 1.146 536 M CB -0.259 32.315 32.600 -0.043 0.000 1.374 536 M HN 0.096 nan 8.290 nan 0.000 0.435 537 K N 0.000 120.384 120.400 -0.027 0.000 2.780 537 K HA 0.000 4.327 4.320 0.012 0.000 0.191 537 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 537 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 537 K HN 0.000 nan 8.250 nan 0.000 0.543