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_D 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 0.000 175.934 175.900 0.056 0.000 1.272 366 Y CA 0.000 58.123 58.100 0.039 0.000 1.940 366 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 367 T N -2.707 111.961 114.554 0.191 0.000 0.541 367 T HA -0.344 4.005 4.350 -0.000 0.000 0.774 367 T C 0.061 174.804 174.700 0.072 0.000 0.992 367 T CA 0.610 62.775 62.100 0.110 0.000 4.077 367 T CB -1.047 67.856 68.868 0.059 0.000 2.303 367 T HN 0.822 nan 8.240 nan 0.000 0.398 368 F N 2.468 122.426 119.950 0.012 0.000 2.126 368 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 368 F C 2.182 177.993 175.800 0.018 0.000 1.096 368 F CA 1.812 59.838 58.000 0.043 0.000 1.255 368 F CB -0.520 38.506 39.000 0.044 0.000 0.997 368 F HN 0.715 nan 8.300 nan 0.000 0.479 369 I N 1.337 121.704 120.570 -0.339 0.000 2.151 369 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 369 I C 2.081 177.954 176.117 -0.408 0.000 1.080 369 I CA 1.967 62.994 61.300 -0.454 0.000 1.339 369 I CB -0.873 37.024 38.000 -0.171 0.000 1.039 369 I HN 0.192 nan 8.210 nan 0.000 0.409 370 D N -1.035 119.131 120.400 -0.391 0.000 2.178 370 D HA -0.246 4.394 4.640 -0.000 0.000 0.201 370 D C 1.999 178.052 176.300 -0.412 0.000 0.980 370 D CA 1.343 55.072 54.000 -0.452 0.000 0.842 370 D CB -0.368 40.014 40.800 -0.697 0.000 0.948 370 D HN 0.464 nan 8.370 nan 0.000 0.472 371 Y N 1.874 121.849 120.300 -0.542 0.000 2.163 371 Y HA -0.088 4.462 4.550 -0.000 0.000 0.288 371 Y C 2.311 178.127 175.900 -0.140 0.000 1.136 371 Y CA 1.431 59.405 58.100 -0.210 0.000 1.147 371 Y CB -0.565 37.867 38.460 -0.047 0.000 0.987 371 Y HN -0.069 nan 8.280 nan 0.000 0.509 372 A N 0.721 123.277 122.820 -0.440 0.000 1.883 372 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 372 A C 2.376 179.801 177.584 -0.266 0.000 1.186 372 A CA 2.156 53.912 52.037 -0.468 0.000 0.624 372 A CB -1.208 17.373 19.000 -0.698 0.000 0.822 372 A HN 0.579 nan 8.150 nan 0.000 0.444 373 I N -0.825 119.596 120.570 -0.248 0.000 2.179 373 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 373 I C 2.615 178.658 176.117 -0.124 0.000 1.088 373 I CA 1.893 63.101 61.300 -0.154 0.000 1.357 373 I CB -0.413 37.500 38.000 -0.145 0.000 1.051 373 I HN 0.574 nan 8.210 nan 0.000 0.409 374 E N 0.502 120.623 120.200 -0.131 0.000 2.110 374 E HA -0.298 4.052 4.350 -0.000 0.000 0.193 374 E C 2.269 178.779 176.600 -0.149 0.000 0.988 374 E CA 1.351 57.689 56.400 -0.103 0.000 0.804 374 E CB -0.210 29.477 29.700 -0.022 0.000 0.745 374 E HN 0.490 nan 8.360 nan 0.000 0.458 375 Y N 0.569 120.689 120.300 -0.300 0.000 2.200 375 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 375 Y C 2.614 178.426 175.900 -0.146 0.000 1.137 375 Y CA 1.791 59.733 58.100 -0.262 0.000 1.163 375 Y CB -0.471 37.727 38.460 -0.436 0.000 0.988 375 Y HN 0.075 nan 8.280 nan 0.000 0.518 376 S N -0.006 115.726 115.700 0.054 0.000 2.348 376 S HA -0.212 4.258 4.470 -0.000 0.000 0.221 376 S C 1.808 176.366 174.600 -0.070 0.000 1.033 376 S CA 1.718 59.942 58.200 0.039 0.000 1.010 376 S CB -0.406 62.809 63.200 0.025 0.000 0.891 376 S HN 0.658 nan 8.310 nan 0.000 0.442 377 E N 0.238 120.371 120.200 -0.111 0.000 2.333 377 E HA -0.081 4.269 4.350 -0.000 0.000 0.198 377 E C 1.931 178.410 176.600 -0.201 0.000 1.007 377 E CA 0.718 57.042 56.400 -0.126 0.000 0.845 377 E CB 0.042 29.677 29.700 -0.108 0.000 0.766 377 E HN 0.520 nan 8.360 nan 0.000 0.507 378 K N -0.622 119.564 120.400 -0.357 0.000 2.335 378 K HA 0.044 4.364 4.320 -0.000 0.000 0.195 378 K C 0.875 177.099 176.600 -0.626 0.000 1.058 378 K CA 0.443 56.390 56.287 -0.567 0.000 0.988 378 K CB 0.469 32.450 32.500 -0.866 0.000 0.880 378 K HN 0.108 nan 8.250 nan 0.000 0.513 379 Y N 0.277 120.408 120.300 -0.282 0.000 2.430 379 Y HA 0.356 4.906 4.550 -0.000 0.000 0.248 379 Y C 0.747 176.572 175.900 -0.126 0.000 1.108 379 Y CA -1.107 56.838 58.100 -0.259 0.000 1.264 379 Y CB 0.160 38.328 38.460 -0.487 0.000 1.172 379 Y HN -0.123 nan 8.280 nan 0.000 0.520 380 A N 1.319 124.160 122.820 0.036 0.000 2.406 380 A HA 0.222 4.542 4.320 -0.000 0.000 0.243 380 A C -1.382 176.218 177.584 0.026 0.000 1.082 380 A CA -0.888 51.175 52.037 0.045 0.000 0.786 380 A CB -0.041 18.977 19.000 0.031 0.000 1.029 380 A HN 0.101 nan 8.150 nan 0.000 0.495 381 P HA -0.035 nan 4.420 nan 0.000 0.218 381 P C -0.320 176.983 177.300 0.005 0.000 1.149 381 P CA 0.957 64.067 63.100 0.016 0.000 0.817 381 P CB 0.065 31.774 31.700 0.016 0.000 0.785 382 L N -0.485 120.740 121.223 0.004 0.000 2.294 382 L HA 0.308 4.648 4.340 -0.000 0.000 0.283 382 L C 0.271 177.133 176.870 -0.014 0.000 1.015 382 L CA -0.208 54.629 54.840 -0.005 0.000 0.831 382 L CB 1.241 43.300 42.059 -0.001 0.000 1.217 382 L HN -0.345 nan 8.230 nan 0.000 0.420 383 R N 3.906 124.391 120.500 -0.025 0.000 2.408 383 R HA 0.433 4.773 4.340 -0.000 0.000 0.308 383 R C -0.560 175.718 176.300 -0.036 0.000 1.210 383 R CA -0.134 55.941 56.100 -0.041 0.000 1.115 383 R CB 0.248 30.515 30.300 -0.056 0.000 1.127 383 R HN 0.672 nan 8.270 nan 0.000 0.523 384 Q N 0.616 120.397 119.800 -0.032 0.000 2.522 384 Q HA 0.357 4.697 4.340 -0.000 0.000 0.285 384 Q C -1.183 174.801 176.000 -0.027 0.000 0.982 384 Q CA -1.207 54.580 55.803 -0.027 0.000 0.805 384 Q CB 1.547 30.274 28.738 -0.019 0.000 1.457 384 Q HN 0.096 nan 8.270 nan 0.000 0.394 385 K N 1.134 121.518 120.400 -0.026 0.000 2.401 385 K HA 0.206 4.526 4.320 -0.000 0.000 0.278 385 K C -0.482 176.107 176.600 -0.017 0.000 1.018 385 K CA -0.441 55.831 56.287 -0.025 0.000 0.981 385 K CB 0.529 33.015 32.500 -0.025 0.000 0.933 385 K HN 0.461 nan 8.250 nan 0.000 0.477 386 L N 5.304 126.518 121.223 -0.016 0.000 2.278 386 L HA 0.245 4.585 4.340 -0.000 0.000 0.287 386 L C -0.911 175.955 176.870 -0.008 0.000 1.072 386 L CA 0.067 54.903 54.840 -0.007 0.000 0.819 386 L CB 0.272 42.330 42.059 -0.002 0.000 1.176 386 L HN 0.444 nan 8.230 nan 0.000 0.435 387 L N 3.681 124.902 121.223 -0.004 0.000 2.375 387 L HA 0.439 4.779 4.340 -0.000 0.000 0.268 387 L C 1.521 178.391 176.870 0.001 0.000 1.058 387 L CA -0.238 54.601 54.840 -0.003 0.000 0.803 387 L CB 1.615 43.672 42.059 -0.003 0.000 1.212 387 L HN 0.792 nan 8.230 nan 0.000 0.451 388 S N -1.500 114.200 115.700 0.001 0.000 2.419 388 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 388 S C 1.623 176.227 174.600 0.007 0.000 1.016 388 S CA 1.310 59.512 58.200 0.004 0.000 0.974 388 S CB -0.719 62.483 63.200 0.003 0.000 0.786 388 S HN 0.886 nan 8.310 nan 0.000 0.492 389 T N -0.931 113.626 114.554 0.006 0.000 3.035 389 T HA 0.009 4.359 4.350 -0.000 0.000 0.268 389 T C 1.236 175.943 174.700 0.011 0.000 1.109 389 T CA 0.920 63.026 62.100 0.009 0.000 1.119 389 T CB -0.419 68.453 68.868 0.007 0.000 0.900 389 T HN 0.235 nan 8.240 nan 0.000 0.503 390 D N 1.275 121.681 120.400 0.010 0.000 2.144 390 D HA 0.027 4.667 4.640 -0.000 0.000 0.200 390 D C 1.808 178.120 176.300 0.019 0.000 0.978 390 D CA 0.712 54.719 54.000 0.012 0.000 0.833 390 D CB -0.140 40.665 40.800 0.010 0.000 0.961 390 D HN 0.359 nan 8.370 nan 0.000 0.470 391 I N 0.909 121.491 120.570 0.019 0.000 2.406 391 I HA -0.044 4.126 4.170 -0.000 0.000 0.249 391 I C 2.500 178.633 176.117 0.028 0.000 1.122 391 I CA 0.762 62.076 61.300 0.023 0.000 1.431 391 I CB -0.716 37.294 38.000 0.016 0.000 1.087 391 I HN -0.043 nan 8.210 nan 0.000 0.424 392 G N 0.107 108.920 108.800 0.023 0.000 2.476 392 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 392 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 392 G C 1.818 176.740 174.900 0.037 0.000 1.164 392 G CA 1.381 46.496 45.100 0.025 0.000 0.768 392 G HN 0.505 nan 8.290 nan 0.000 0.560 393 S N 0.134 115.856 115.700 0.038 0.000 2.383 393 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 393 S C 2.278 176.930 174.600 0.088 0.000 1.026 393 S CA 1.396 59.626 58.200 0.051 0.000 0.981 393 S CB -0.401 62.817 63.200 0.031 0.000 0.818 393 S HN 0.126 nan 8.310 nan 0.000 0.472 394 V N 2.526 122.489 119.914 0.081 0.000 2.358 394 V HA -0.062 4.058 4.120 -0.000 0.000 0.246 394 V C 3.148 179.335 176.094 0.154 0.000 1.047 394 V CA 1.526 63.903 62.300 0.129 0.000 1.035 394 V CB -1.520 30.356 31.823 0.088 0.000 0.658 394 V HN 0.659 nan 8.190 nan 0.000 0.452 395 A N -0.516 122.356 122.820 0.086 0.000 1.902 395 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 395 A C 2.564 180.180 177.584 0.053 0.000 1.181 395 A CA 2.234 54.304 52.037 0.054 0.000 0.623 395 A CB -0.873 18.144 19.000 0.029 0.000 0.818 395 A HN 0.470 nan 8.150 nan 0.000 0.443 396 S N -1.450 114.292 115.700 0.070 0.000 2.370 396 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 396 S C 1.754 176.410 174.600 0.093 0.000 1.033 396 S CA 1.821 60.060 58.200 0.066 0.000 1.011 396 S CB -0.533 62.710 63.200 0.071 0.000 0.852 396 S HN 0.638 nan 8.310 nan 0.000 0.457 397 F N 1.870 121.820 119.950 0.000 0.000 2.146 397 F HA 0.100 4.627 4.527 -0.000 0.000 0.298 397 F C 1.746 177.546 175.800 0.001 0.000 1.096 397 F CA 1.319 59.320 58.000 0.001 0.000 1.275 397 F CB -0.503 38.498 39.000 0.003 0.000 1.008 397 F HN 0.183 nan 8.300 nan 0.000 0.480 398 L N -0.131 120.973 121.223 -0.199 0.000 2.275 398 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 398 L C 2.157 178.891 176.870 -0.227 0.000 1.119 398 L CA 0.781 55.444 54.840 -0.295 0.000 0.790 398 L CB -0.494 41.517 42.059 -0.080 0.000 0.919 398 L HN 0.248 nan 8.230 nan 0.000 0.443 399 L N -1.217 119.922 121.223 -0.140 0.000 2.446 399 L HA 0.041 4.381 4.340 -0.000 0.000 0.219 399 L C 1.497 178.303 176.870 -0.107 0.000 1.116 399 L CA -0.147 54.634 54.840 -0.098 0.000 0.844 399 L CB -0.078 41.953 42.059 -0.048 0.000 0.970 399 L HN 0.261 nan 8.230 nan 0.000 0.457 400 S N -1.073 114.543 115.700 -0.140 0.000 2.669 400 S HA 0.221 4.691 4.470 -0.000 0.000 0.270 400 S C 1.130 175.641 174.600 -0.148 0.000 1.225 400 S CA -0.730 57.406 58.200 -0.107 0.000 0.991 400 S CB 1.209 64.379 63.200 -0.051 0.000 0.987 400 S HN 0.066 nan 8.310 nan 0.000 0.552 401 R N 0.540 120.988 120.500 -0.086 0.000 2.328 401 R HA 0.004 4.344 4.340 -0.000 0.000 0.207 401 R C 1.358 177.610 176.300 -0.080 0.000 1.056 401 R CA 0.470 56.525 56.100 -0.076 0.000 1.016 401 R CB -0.456 29.822 30.300 -0.037 0.000 0.872 401 R HN 0.717 nan 8.270 nan 0.000 0.471 402 E N 0.114 120.262 120.200 -0.088 0.000 2.265 402 E HA -0.098 4.251 4.350 -0.000 0.000 0.196 402 E C 1.094 177.630 176.600 -0.106 0.000 0.996 402 E CA 1.231 57.629 56.400 -0.003 0.000 0.832 402 E CB 0.084 29.896 29.700 0.188 0.000 0.756 402 E HN 0.244 nan 8.360 nan 0.000 0.491 403 S N 0.316 115.787 115.700 -0.381 0.000 2.588 403 S HA 0.151 4.621 4.470 -0.000 0.000 0.245 403 S C 1.341 175.831 174.600 -0.183 0.000 1.021 403 S CA -0.595 57.376 58.200 -0.382 0.000 1.006 403 S CB 0.025 62.742 63.200 -0.806 0.000 0.830 403 S HN 0.226 nan 8.310 nan 0.000 0.468 404 R N 0.782 121.216 120.500 -0.111 0.000 2.226 404 R HA -0.046 4.294 4.340 -0.000 0.000 0.246 404 R C 1.529 177.802 176.300 -0.044 0.000 1.161 404 R CA 1.603 57.662 56.100 -0.069 0.000 0.997 404 R CB -0.709 29.567 30.300 -0.041 0.000 0.870 404 R HN 0.456 nan 8.270 nan 0.000 0.465 405 A N 1.007 123.810 122.820 -0.029 0.000 2.345 405 A HA 0.326 4.646 4.320 -0.000 0.000 0.225 405 A C 0.550 178.131 177.584 -0.005 0.000 1.243 405 A CA -0.304 51.728 52.037 -0.008 0.000 0.875 405 A CB 0.212 19.218 19.000 0.010 0.000 0.929 405 A HN 0.231 nan 8.150 nan 0.000 0.502 406 I N -0.024 120.531 120.570 -0.023 0.000 2.362 406 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 406 I C -0.186 175.914 176.117 -0.027 0.000 0.994 406 I CA -0.207 61.085 61.300 -0.013 0.000 1.158 406 I CB 2.033 40.032 38.000 -0.003 0.000 1.315 406 I HN 0.011 nan 8.210 nan 0.000 0.451 407 T N 3.317 117.863 114.554 -0.013 0.000 2.932 407 T HA 0.531 4.881 4.350 -0.000 0.000 0.318 407 T C 0.372 175.068 174.700 -0.008 0.000 1.265 407 T CA 0.328 62.418 62.100 -0.017 0.000 1.036 407 T CB 1.525 70.381 68.868 -0.020 0.000 1.209 407 T HN 0.974 nan 8.240 nan 0.000 0.484 408 G N 2.593 111.387 108.800 -0.010 0.000 2.155 408 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.257 408 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.257 408 G C -0.017 174.883 174.900 0.000 0.000 0.983 408 G CA 0.309 45.406 45.100 -0.005 0.000 0.676 408 G HN 0.709 nan 8.290 nan 0.000 0.528 409 Q N -0.031 119.770 119.800 0.002 0.000 2.205 409 Q HA 0.612 4.952 4.340 -0.000 0.000 0.249 409 Q C -0.163 175.834 176.000 -0.004 0.000 0.948 409 Q CA -0.118 55.692 55.803 0.011 0.000 0.895 409 Q CB 1.393 30.147 28.738 0.026 0.000 1.249 409 Q HN 0.158 nan 8.270 nan 0.000 0.458 410 T N 2.378 116.932 114.554 -0.001 0.000 2.821 410 T HA 0.433 4.783 4.350 -0.000 0.000 0.307 410 T C 0.013 174.685 174.700 -0.047 0.000 1.034 410 T CA -0.434 61.628 62.100 -0.062 0.000 0.953 410 T CB 0.175 69.001 68.868 -0.070 0.000 0.968 410 T HN 0.237 nan 8.240 nan 0.000 0.462 411 I N 3.823 124.354 120.570 -0.064 0.000 2.331 411 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 411 I C -0.277 175.803 176.117 -0.062 0.000 0.998 411 I CA -0.917 60.390 61.300 0.012 0.000 1.267 411 I CB 0.683 38.714 38.000 0.051 0.000 1.386 411 I HN 0.585 nan 8.210 nan 0.000 0.476 412 Y N 5.036 125.357 120.300 0.035 0.000 2.365 412 Y HA 0.298 4.848 4.550 -0.000 0.000 0.340 412 Y C 0.449 176.367 175.900 0.031 0.000 1.016 412 Y CA -0.244 57.875 58.100 0.032 0.000 1.196 412 Y CB 1.308 39.786 38.460 0.031 0.000 1.167 412 Y HN 0.226 nan 8.280 nan 0.000 0.509 413 V N 4.302 124.298 119.914 0.137 0.000 2.315 413 V HA 0.208 4.328 4.120 -0.000 0.000 0.265 413 V C -0.772 175.381 176.094 0.098 0.000 1.019 413 V CA -0.624 61.732 62.300 0.095 0.000 0.824 413 V CB 0.577 32.432 31.823 0.053 0.000 1.072 413 V HN 0.864 nan 8.190 nan 0.000 0.448 414 D N 1.598 122.070 120.400 0.120 0.000 2.914 414 D HA 0.086 4.726 4.640 -0.000 0.000 0.349 414 D C 0.425 176.771 176.300 0.077 0.000 1.540 414 D CA -0.583 53.481 54.000 0.107 0.000 0.778 414 D CB -0.317 40.583 40.800 0.167 0.000 1.213 414 D HN 0.208 nan 8.370 nan 0.000 0.451 415 N N 0.939 119.673 118.700 0.056 0.000 2.681 415 N HA -0.191 4.548 4.740 -0.000 0.000 0.250 415 N C 1.283 176.816 175.510 0.038 0.000 1.133 415 N CA 1.679 54.750 53.050 0.036 0.000 0.732 415 N CB -1.398 37.103 38.487 0.023 0.000 1.107 415 N HN 0.842 nan 8.380 nan 0.000 0.559 416 G N -0.575 108.254 108.800 0.049 0.000 2.148 416 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.254 416 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.254 416 G C 0.870 175.787 174.900 0.029 0.000 0.981 416 G CA 0.463 45.581 45.100 0.029 0.000 0.670 416 G HN 0.455 nan 8.290 nan 0.000 0.528 417 L N 0.830 122.087 121.223 0.058 0.000 2.081 417 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 417 L C 2.869 179.774 176.870 0.059 0.000 1.080 417 L CA 2.992 57.883 54.840 0.085 0.000 0.754 417 L CB -0.526 41.610 42.059 0.127 0.000 0.893 417 L HN 0.731 nan 8.230 nan 0.000 0.433 418 N N 0.888 119.585 118.700 -0.005 0.000 2.348 418 N HA -0.255 4.485 4.740 -0.000 0.000 0.185 418 N C 1.668 177.116 175.510 -0.104 0.000 1.019 418 N CA 1.768 54.756 53.050 -0.102 0.000 0.880 418 N CB -0.797 37.452 38.487 -0.396 0.000 0.965 418 N HN 0.652 nan 8.380 nan 0.000 0.437 419 I N -3.797 116.728 120.570 -0.073 0.000 3.291 419 I HA 0.125 4.295 4.170 -0.000 0.000 0.279 419 I C 0.174 176.301 176.117 0.017 0.000 1.294 419 I CA 0.029 61.300 61.300 -0.047 0.000 1.428 419 I CB -0.203 37.774 38.000 -0.037 0.000 1.070 419 I HN -0.008 nan 8.210 nan 0.000 0.478 420 M N 0.453 120.086 119.600 0.054 0.000 2.274 420 M HA 0.199 4.679 4.480 -0.000 0.000 0.344 420 M C 0.204 176.612 176.300 0.181 0.000 1.161 420 M CA -0.152 55.208 55.300 0.100 0.000 1.126 420 M CB 1.188 33.843 32.600 0.092 0.000 1.522 420 M HN 0.184 nan 8.290 nan 0.000 0.461 421 F N 2.122 122.068 119.950 -0.007 0.000 2.532 421 F HA 0.424 4.951 4.527 -0.000 0.000 0.276 421 F C -0.278 175.514 175.800 -0.012 0.000 0.911 421 F CA 0.242 58.238 58.000 -0.007 0.000 1.196 421 F CB 0.424 39.417 39.000 -0.013 0.000 1.087 421 F HN 0.352 nan 8.300 nan 0.000 0.775 422 L N 3.732 124.852 121.223 -0.171 0.000 2.287 422 L HA 0.391 4.731 4.340 -0.000 0.000 0.287 422 L C -2.010 174.728 176.870 -0.221 0.000 1.022 422 L CA -1.985 52.664 54.840 -0.318 0.000 0.814 422 L CB 1.157 43.032 42.059 -0.307 0.000 1.217 422 L HN 0.066 nan 8.230 nan 0.000 0.420 423 P HA 0.096 nan 4.420 nan 0.000 0.271 423 P C -0.385 176.692 177.300 -0.372 0.000 1.244 423 P CA -0.401 62.342 63.100 -0.595 0.000 0.793 423 P CB 1.439 32.505 31.700 -1.057 0.000 0.984 424 D N -0.263 119.966 120.400 -0.286 0.000 2.083 424 D HA -0.078 4.562 4.640 -0.000 0.000 0.225 424 D C 0.633 176.919 176.300 -0.024 0.000 0.974 424 D CA 0.959 54.932 54.000 -0.046 0.000 0.906 424 D CB -0.704 40.153 40.800 0.096 0.000 1.028 424 D HN 0.514 nan 8.370 nan 0.000 0.446 425 D N 0.000 120.448 120.400 0.081 0.000 6.856 425 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 425 D CA 0.000 54.039 54.000 0.066 0.000 0.868 425 D CB 0.000 40.869 40.800 0.114 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683