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 1nhw_1_C DATA FIRST_RESID 366 DATA SEQUENCE YTFIDYAIEY SEKYAPLRQK LLSTDIGSVA SFLLSRESRA ITGQTIYVDN DATA SEQUENCE GLNIMFLPDD 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 366 Y HA 0.000 nan 4.550 nan 0.000 0.201 366 Y C 0.000 175.936 175.900 0.061 0.000 1.272 366 Y CA 0.000 58.124 58.100 0.041 0.000 1.940 366 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 367 T N -2.174 112.519 114.554 0.232 0.000 0.543 367 T HA -0.329 4.021 4.350 -0.000 0.000 0.774 367 T C 0.060 174.867 174.700 0.177 0.000 0.992 367 T CA 0.522 62.719 62.100 0.163 0.000 4.075 367 T CB -1.133 67.787 68.868 0.087 0.000 2.302 367 T HN 0.908 nan 8.240 nan 0.000 0.398 368 F N 3.501 123.505 119.950 0.090 0.000 2.085 368 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 368 F C 2.107 177.965 175.800 0.096 0.000 1.096 368 F CA 2.267 60.335 58.000 0.113 0.000 1.227 368 F CB -0.504 38.542 39.000 0.077 0.000 0.983 368 F HN 0.770 nan 8.300 nan 0.000 0.482 369 I N 0.898 121.350 120.570 -0.197 0.000 2.286 369 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 369 I C 1.996 177.932 176.117 -0.301 0.000 1.115 369 I CA 1.744 62.847 61.300 -0.328 0.000 1.392 369 I CB -0.834 37.112 38.000 -0.090 0.000 1.065 369 I HN 0.164 nan 8.210 nan 0.000 0.418 370 D N -0.828 119.406 120.400 -0.277 0.000 2.144 370 D HA -0.234 4.406 4.640 -0.000 0.000 0.200 370 D C 1.943 178.034 176.300 -0.348 0.000 0.978 370 D CA 1.250 54.997 54.000 -0.421 0.000 0.833 370 D CB -0.369 39.955 40.800 -0.794 0.000 0.961 370 D HN 0.422 nan 8.370 nan 0.000 0.470 371 Y N 2.026 122.143 120.300 -0.305 0.000 2.133 371 Y HA -0.115 4.435 4.550 -0.000 0.000 0.287 371 Y C 2.310 178.165 175.900 -0.076 0.000 1.134 371 Y CA 1.495 59.575 58.100 -0.033 0.000 1.133 371 Y CB -0.718 37.796 38.460 0.090 0.000 0.987 371 Y HN -0.067 nan 8.280 nan 0.000 0.502 372 A N 0.676 123.220 122.820 -0.459 0.000 1.917 372 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 372 A C 2.382 179.803 177.584 -0.271 0.000 1.182 372 A CA 2.226 53.959 52.037 -0.506 0.000 0.633 372 A CB -1.227 17.402 19.000 -0.618 0.000 0.819 372 A HN 0.597 nan 8.150 nan 0.000 0.448 373 I N -1.061 119.371 120.570 -0.231 0.000 2.353 373 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 373 I C 2.574 178.626 176.117 -0.108 0.000 1.119 373 I CA 1.559 62.773 61.300 -0.143 0.000 1.417 373 I CB -0.375 37.542 38.000 -0.139 0.000 1.078 373 I HN 0.530 nan 8.210 nan 0.000 0.421 374 E N 0.695 120.831 120.200 -0.107 0.000 2.072 374 E HA -0.281 4.069 4.350 -0.000 0.000 0.191 374 E C 2.259 178.807 176.600 -0.086 0.000 0.985 374 E CA 1.314 57.678 56.400 -0.061 0.000 0.801 374 E CB -0.127 29.598 29.700 0.042 0.000 0.750 374 E HN 0.474 nan 8.360 nan 0.000 0.452 375 Y N 0.886 121.041 120.300 -0.241 0.000 2.145 375 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 375 Y C 2.703 178.530 175.900 -0.122 0.000 1.145 375 Y CA 2.014 59.990 58.100 -0.206 0.000 1.148 375 Y CB -0.598 37.633 38.460 -0.382 0.000 0.981 375 Y HN 0.029 nan 8.280 nan 0.000 0.507 376 S N -0.077 115.671 115.700 0.080 0.000 2.370 376 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 376 S C 1.826 176.387 174.600 -0.065 0.000 1.033 376 S CA 1.912 60.139 58.200 0.045 0.000 1.011 376 S CB -0.432 62.786 63.200 0.030 0.000 0.852 376 S HN 0.688 nan 8.310 nan 0.000 0.457 377 E N -0.085 120.052 120.200 -0.104 0.000 2.347 377 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 377 E C 2.042 178.527 176.600 -0.191 0.000 1.008 377 E CA 0.650 56.979 56.400 -0.119 0.000 0.852 377 E CB 0.108 29.750 29.700 -0.097 0.000 0.783 377 E HN 0.532 nan 8.360 nan 0.000 0.505 378 K N -0.603 119.596 120.400 -0.335 0.000 2.244 378 K HA 0.025 4.345 4.320 -0.000 0.000 0.200 378 K C 1.053 177.293 176.600 -0.600 0.000 1.052 378 K CA 0.569 56.542 56.287 -0.524 0.000 0.980 378 K CB 0.341 32.377 32.500 -0.772 0.000 0.838 378 K HN 0.090 nan 8.250 nan 0.000 0.481 379 Y N 0.554 120.666 120.300 -0.314 0.000 2.462 379 Y HA 0.339 4.889 4.550 -0.000 0.000 0.253 379 Y C 0.760 176.564 175.900 -0.160 0.000 1.095 379 Y CA -1.042 56.881 58.100 -0.295 0.000 1.283 379 Y CB 0.067 38.200 38.460 -0.545 0.000 1.138 379 Y HN -0.119 nan 8.280 nan 0.000 0.522 380 A N 1.588 124.408 122.820 0.001 0.000 2.498 380 A HA 0.163 4.483 4.320 -0.000 0.000 0.239 380 A C -1.377 176.213 177.584 0.010 0.000 1.068 380 A CA -0.926 51.125 52.037 0.023 0.000 0.766 380 A CB -0.020 18.990 19.000 0.016 0.000 1.003 380 A HN 0.132 nan 8.150 nan 0.000 0.497 381 P HA -0.109 nan 4.420 nan 0.000 0.217 381 P C -0.036 177.263 177.300 -0.001 0.000 1.151 381 P CA 0.984 64.090 63.100 0.010 0.000 0.849 381 P CB 0.066 31.773 31.700 0.011 0.000 0.787 382 L N -0.516 120.705 121.223 -0.002 0.000 2.277 382 L HA 0.271 4.611 4.340 -0.000 0.000 0.284 382 L C 0.479 177.338 176.870 -0.018 0.000 1.028 382 L CA -0.293 54.542 54.840 -0.008 0.000 0.835 382 L CB 0.800 42.857 42.059 -0.003 0.000 1.215 382 L HN -0.325 nan 8.230 nan 0.000 0.425 383 R N 3.655 124.138 120.500 -0.027 0.000 3.701 383 R HA 0.268 4.608 4.340 -0.000 0.000 0.210 383 R C -0.414 175.865 176.300 -0.035 0.000 1.598 383 R CA -0.032 56.044 56.100 -0.041 0.000 1.427 383 R CB -0.114 30.156 30.300 -0.050 0.000 1.339 383 R HN 0.677 nan 8.270 nan 0.000 0.720 384 Q N -0.490 119.292 119.800 -0.030 0.000 2.501 384 Q HA 0.422 4.762 4.340 -0.000 0.000 0.288 384 Q C -1.046 174.939 176.000 -0.025 0.000 1.051 384 Q CA -1.218 54.570 55.803 -0.025 0.000 0.788 384 Q CB 1.695 30.422 28.738 -0.018 0.000 1.469 384 Q HN -0.035 nan 8.270 nan 0.000 0.416 385 K N 0.995 121.381 120.400 -0.023 0.000 2.322 385 K HA 0.214 4.534 4.320 -0.000 0.000 0.283 385 K C -0.667 175.924 176.600 -0.015 0.000 1.042 385 K CA -0.500 55.773 56.287 -0.023 0.000 0.958 385 K CB 0.616 33.103 32.500 -0.022 0.000 0.984 385 K HN 0.430 nan 8.250 nan 0.000 0.473 386 L N 5.814 127.029 121.223 -0.014 0.000 2.295 386 L HA 0.214 4.554 4.340 -0.000 0.000 0.288 386 L C -0.866 176.000 176.870 -0.007 0.000 1.079 386 L CA 0.154 54.990 54.840 -0.006 0.000 0.830 386 L CB 0.046 42.105 42.059 -0.001 0.000 1.200 386 L HN 0.451 nan 8.230 nan 0.000 0.438 387 L N 3.506 124.726 121.223 -0.004 0.000 2.399 387 L HA 0.391 4.731 4.340 -0.000 0.000 0.265 387 L C 1.578 178.449 176.870 0.001 0.000 1.089 387 L CA -0.210 54.628 54.840 -0.003 0.000 0.802 387 L CB 1.482 43.539 42.059 -0.003 0.000 1.180 387 L HN 0.770 nan 8.230 nan 0.000 0.454 388 S N -1.528 114.172 115.700 0.001 0.000 2.419 388 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 388 S C 1.580 176.184 174.600 0.007 0.000 1.016 388 S CA 1.278 59.480 58.200 0.004 0.000 0.974 388 S CB -0.721 62.481 63.200 0.003 0.000 0.786 388 S HN 0.885 nan 8.310 nan 0.000 0.492 389 T N -0.975 113.583 114.554 0.006 0.000 3.055 389 T HA 0.035 4.385 4.350 -0.000 0.000 0.265 389 T C 1.191 175.898 174.700 0.011 0.000 1.111 389 T CA 0.803 62.908 62.100 0.009 0.000 1.118 389 T CB -0.337 68.535 68.868 0.006 0.000 0.909 389 T HN 0.247 nan 8.240 nan 0.000 0.501 390 D N 1.349 121.755 120.400 0.009 0.000 2.123 390 D HA 0.042 4.682 4.640 -0.000 0.000 0.200 390 D C 1.840 178.151 176.300 0.017 0.000 0.976 390 D CA 0.690 54.696 54.000 0.011 0.000 0.831 390 D CB -0.139 40.667 40.800 0.009 0.000 0.974 390 D HN 0.341 nan 8.370 nan 0.000 0.469 391 I N 1.145 121.725 120.570 0.017 0.000 2.353 391 I HA -0.078 4.092 4.170 -0.000 0.000 0.248 391 I C 2.506 178.638 176.117 0.025 0.000 1.119 391 I CA 0.884 62.197 61.300 0.021 0.000 1.417 391 I CB -0.705 37.304 38.000 0.014 0.000 1.078 391 I HN -0.031 nan 8.210 nan 0.000 0.421 392 G N -0.181 108.633 108.800 0.022 0.000 2.418 392 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 392 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 392 G C 1.809 176.731 174.900 0.037 0.000 1.158 392 G CA 1.178 46.293 45.100 0.025 0.000 0.771 392 G HN 0.508 nan 8.290 nan 0.000 0.545 393 S N 0.209 115.930 115.700 0.036 0.000 2.383 393 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 393 S C 2.261 176.910 174.600 0.083 0.000 1.026 393 S CA 1.374 59.603 58.200 0.048 0.000 0.981 393 S CB -0.359 62.857 63.200 0.027 0.000 0.818 393 S HN 0.116 nan 8.310 nan 0.000 0.472 394 V N 2.449 122.409 119.914 0.077 0.000 2.379 394 V HA 0.001 4.121 4.120 -0.000 0.000 0.245 394 V C 3.147 179.330 176.094 0.148 0.000 1.044 394 V CA 1.381 63.754 62.300 0.122 0.000 1.036 394 V CB -1.515 30.358 31.823 0.083 0.000 0.664 394 V HN 0.645 nan 8.190 nan 0.000 0.453 395 A N -0.263 122.608 122.820 0.084 0.000 1.883 395 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 395 A C 2.571 180.189 177.584 0.057 0.000 1.186 395 A CA 2.306 54.377 52.037 0.055 0.000 0.624 395 A CB -0.907 18.111 19.000 0.030 0.000 0.822 395 A HN 0.476 nan 8.150 nan 0.000 0.444 396 S N -1.454 114.289 115.700 0.072 0.000 2.374 396 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 396 S C 1.772 176.426 174.600 0.090 0.000 1.037 396 S CA 1.876 60.116 58.200 0.067 0.000 1.024 396 S CB -0.544 62.700 63.200 0.073 0.000 0.861 396 S HN 0.634 nan 8.310 nan 0.000 0.456 397 F N 1.899 121.850 119.950 0.001 0.000 2.113 397 F HA 0.071 4.598 4.527 -0.000 0.000 0.297 397 F C 1.818 177.619 175.800 0.001 0.000 1.103 397 F CA 1.431 59.432 58.000 0.002 0.000 1.248 397 F CB -0.535 38.467 39.000 0.003 0.000 0.999 397 F HN 0.192 nan 8.300 nan 0.000 0.475 398 L N -0.104 121.020 121.223 -0.165 0.000 2.191 398 L HA -0.199 4.140 4.340 -0.000 0.000 0.212 398 L C 2.252 178.996 176.870 -0.210 0.000 1.103 398 L CA 0.906 55.595 54.840 -0.251 0.000 0.769 398 L CB -0.579 41.451 42.059 -0.047 0.000 0.908 398 L HN 0.246 nan 8.230 nan 0.000 0.438 399 L N -0.996 120.149 121.223 -0.129 0.000 2.418 399 L HA 0.014 4.354 4.340 -0.000 0.000 0.218 399 L C 1.524 178.328 176.870 -0.110 0.000 1.125 399 L CA -0.144 54.640 54.840 -0.093 0.000 0.835 399 L CB -0.213 41.819 42.059 -0.046 0.000 0.953 399 L HN 0.286 nan 8.230 nan 0.000 0.454 400 S N -1.087 114.519 115.700 -0.156 0.000 2.669 400 S HA 0.235 4.705 4.470 -0.000 0.000 0.270 400 S C 1.138 175.633 174.600 -0.176 0.000 1.225 400 S CA -0.776 57.346 58.200 -0.131 0.000 0.991 400 S CB 1.174 64.320 63.200 -0.089 0.000 0.987 400 S HN 0.064 nan 8.310 nan 0.000 0.552 401 R N 0.596 121.030 120.500 -0.110 0.000 2.280 401 R HA 0.032 4.372 4.340 -0.000 0.000 0.207 401 R C 1.411 177.646 176.300 -0.108 0.000 1.043 401 R CA 0.445 56.488 56.100 -0.096 0.000 1.006 401 R CB -0.533 29.737 30.300 -0.050 0.000 0.885 401 R HN 0.710 nan 8.270 nan 0.000 0.467 402 E N 0.345 120.465 120.200 -0.133 0.000 2.204 402 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 402 E C 1.022 177.519 176.600 -0.171 0.000 0.990 402 E CA 1.146 57.506 56.400 -0.066 0.000 0.821 402 E CB 0.023 29.782 29.700 0.097 0.000 0.750 402 E HN 0.223 nan 8.360 nan 0.000 0.477 403 S N 0.478 115.910 115.700 -0.447 0.000 2.526 403 S HA 0.184 4.654 4.470 -0.000 0.000 0.245 403 S C 1.230 175.717 174.600 -0.188 0.000 1.103 403 S CA -0.670 57.288 58.200 -0.404 0.000 1.095 403 S CB -0.014 62.706 63.200 -0.800 0.000 0.826 403 S HN 0.216 nan 8.310 nan 0.000 0.468 404 R N 0.455 120.886 120.500 -0.115 0.000 2.200 404 R HA 0.067 4.407 4.340 -0.000 0.000 0.234 404 R C 1.546 177.821 176.300 -0.042 0.000 1.127 404 R CA 1.383 57.441 56.100 -0.071 0.000 0.989 404 R CB -0.631 29.642 30.300 -0.046 0.000 0.869 404 R HN 0.460 nan 8.270 nan 0.000 0.459 405 A N 1.264 124.069 122.820 -0.024 0.000 2.307 405 A HA 0.315 4.635 4.320 -0.000 0.000 0.218 405 A C 0.517 178.101 177.584 0.001 0.000 1.228 405 A CA -0.281 51.753 52.037 -0.004 0.000 0.857 405 A CB 0.114 19.122 19.000 0.013 0.000 0.897 405 A HN 0.214 nan 8.150 nan 0.000 0.495 406 I N -0.142 120.419 120.570 -0.014 0.000 2.378 406 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 406 I C -0.163 175.944 176.117 -0.017 0.000 0.992 406 I CA -0.283 61.016 61.300 -0.002 0.000 1.154 406 I CB 2.052 40.060 38.000 0.013 0.000 1.315 406 I HN 0.031 nan 8.210 nan 0.000 0.448 407 T N 3.139 117.690 114.554 -0.005 0.000 2.942 407 T HA 0.515 4.864 4.350 -0.000 0.000 0.327 407 T C 0.333 175.032 174.700 -0.002 0.000 1.360 407 T CA 0.341 62.435 62.100 -0.010 0.000 1.055 407 T CB 1.494 70.354 68.868 -0.014 0.000 1.261 407 T HN 1.016 nan 8.240 nan 0.000 0.485 408 G N 2.633 111.430 108.800 -0.004 0.000 2.153 408 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.252 408 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.252 408 G C -0.038 174.865 174.900 0.005 0.000 0.994 408 G CA 0.448 45.547 45.100 -0.001 0.000 0.698 408 G HN 0.736 nan 8.290 nan 0.000 0.521 409 Q N -0.201 119.604 119.800 0.008 0.000 2.215 409 Q HA 0.635 4.975 4.340 -0.000 0.000 0.256 409 Q C -0.177 175.825 176.000 0.003 0.000 0.972 409 Q CA -0.205 55.608 55.803 0.018 0.000 0.889 409 Q CB 1.445 30.203 28.738 0.034 0.000 1.281 409 Q HN 0.150 nan 8.270 nan 0.000 0.456 410 T N 2.195 116.753 114.554 0.007 0.000 2.821 410 T HA 0.433 4.783 4.350 -0.000 0.000 0.307 410 T C 0.033 174.713 174.700 -0.034 0.000 1.034 410 T CA -0.439 61.629 62.100 -0.054 0.000 0.953 410 T CB 0.185 69.009 68.868 -0.073 0.000 0.968 410 T HN 0.236 nan 8.240 nan 0.000 0.462 411 I N 3.633 124.175 120.570 -0.046 0.000 2.353 411 I HA 0.287 4.457 4.170 -0.000 0.000 0.293 411 I C -0.237 175.857 176.117 -0.039 0.000 0.992 411 I CA -0.874 60.444 61.300 0.030 0.000 1.268 411 I CB 0.695 38.730 38.000 0.058 0.000 1.387 411 I HN 0.596 nan 8.210 nan 0.000 0.478 412 Y N 4.900 125.219 120.300 0.032 0.000 2.383 412 Y HA 0.289 4.839 4.550 -0.000 0.000 0.344 412 Y C 0.409 176.325 175.900 0.026 0.000 0.986 412 Y CA -0.307 57.811 58.100 0.029 0.000 1.175 412 Y CB 1.300 39.777 38.460 0.028 0.000 1.152 412 Y HN 0.216 nan 8.280 nan 0.000 0.511 413 V N 4.442 124.431 119.914 0.125 0.000 2.235 413 V HA 0.192 4.312 4.120 -0.000 0.000 0.266 413 V C -0.558 175.591 176.094 0.091 0.000 1.055 413 V CA -0.526 61.826 62.300 0.087 0.000 0.844 413 V CB 0.435 32.286 31.823 0.046 0.000 1.097 413 V HN 0.867 nan 8.190 nan 0.000 0.453 414 D N 1.567 122.036 120.400 0.116 0.000 2.740 414 D HA 0.073 4.713 4.640 -0.000 0.000 0.305 414 D C 0.481 176.825 176.300 0.073 0.000 1.583 414 D CA -0.500 53.562 54.000 0.104 0.000 0.790 414 D CB -0.241 40.658 40.800 0.166 0.000 1.187 414 D HN 0.245 nan 8.370 nan 0.000 0.447 415 N N 0.797 119.528 118.700 0.053 0.000 2.713 415 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 415 N C 1.234 176.764 175.510 0.034 0.000 1.117 415 N CA 1.623 54.693 53.050 0.033 0.000 0.770 415 N CB -1.446 37.053 38.487 0.020 0.000 1.137 415 N HN 0.801 nan 8.380 nan 0.000 0.566 416 G N -0.245 108.582 108.800 0.045 0.000 2.148 416 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.254 416 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.254 416 G C 0.834 175.749 174.900 0.025 0.000 0.981 416 G CA 0.454 45.569 45.100 0.025 0.000 0.670 416 G HN 0.438 nan 8.290 nan 0.000 0.528 417 L N 0.873 122.129 121.223 0.055 0.000 2.081 417 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 417 L C 2.841 179.747 176.870 0.061 0.000 1.080 417 L CA 2.956 57.846 54.840 0.083 0.000 0.754 417 L CB -0.514 41.622 42.059 0.128 0.000 0.893 417 L HN 0.717 nan 8.230 nan 0.000 0.433 418 N N 0.808 119.508 118.700 0.000 0.000 2.430 418 N HA -0.248 4.492 4.740 -0.000 0.000 0.186 418 N C 1.648 177.092 175.510 -0.111 0.000 1.032 418 N CA 1.729 54.719 53.050 -0.099 0.000 0.893 418 N CB -0.698 37.557 38.487 -0.386 0.000 0.957 418 N HN 0.667 nan 8.380 nan 0.000 0.442 419 I N -3.990 116.537 120.570 -0.071 0.000 3.059 419 I HA 0.148 4.318 4.170 -0.000 0.000 0.270 419 I C 0.236 176.363 176.117 0.016 0.000 1.238 419 I CA -0.103 61.168 61.300 -0.049 0.000 1.478 419 I CB -0.189 37.787 38.000 -0.041 0.000 1.097 419 I HN -0.034 nan 8.210 nan 0.000 0.455 420 M N 0.762 120.394 119.600 0.053 0.000 2.243 420 M HA 0.126 4.606 4.480 -0.000 0.000 0.341 420 M C 0.312 176.723 176.300 0.184 0.000 1.130 420 M CA 0.168 55.526 55.300 0.098 0.000 1.162 420 M CB 0.675 33.328 32.600 0.088 0.000 1.497 420 M HN 0.235 nan 8.290 nan 0.000 0.456 421 F N 2.449 122.392 119.950 -0.012 0.000 2.495 421 F HA 0.422 4.949 4.527 -0.000 0.000 0.271 421 F C -0.193 175.594 175.800 -0.020 0.000 0.889 421 F CA 0.190 58.183 58.000 -0.012 0.000 1.129 421 F CB 0.221 39.211 39.000 -0.015 0.000 1.169 421 F HN 0.349 nan 8.300 nan 0.000 0.781 422 L N 3.507 124.608 121.223 -0.203 0.000 2.282 422 L HA 0.397 4.737 4.340 -0.000 0.000 0.288 422 L C -2.142 174.592 176.870 -0.228 0.000 1.033 422 L CA -1.923 52.707 54.840 -0.351 0.000 0.807 422 L CB 1.144 42.988 42.059 -0.358 0.000 1.209 422 L HN 0.103 nan 8.230 nan 0.000 0.423 423 P HA 0.161 nan 4.420 nan 0.000 0.276 423 P C -0.463 176.658 177.300 -0.299 0.000 1.244 423 P CA -0.503 62.275 63.100 -0.538 0.000 0.801 423 P CB 1.441 32.418 31.700 -1.205 0.000 1.006 424 D N 0.019 120.336 120.400 -0.139 0.000 2.077 424 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 424 D C 0.614 176.936 176.300 0.037 0.000 0.986 424 D CA 1.443 55.449 54.000 0.011 0.000 0.829 424 D CB -0.259 40.601 40.800 0.100 0.000 0.983 424 D HN 0.502 nan 8.370 nan 0.000 0.453 425 D N 0.000 120.502 120.400 0.170 0.000 6.856 425 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 425 D CA 0.000 54.093 54.000 0.155 0.000 0.868 425 D CB 0.000 40.946 40.800 0.243 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683