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 2foi_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 0.000 175.940 175.900 0.066 0.000 1.272 366 Y CA 0.000 58.129 58.100 0.048 0.000 1.940 366 Y CB 0.000 38.488 38.460 0.046 0.000 1.050 367 T N -2.042 112.495 114.554 -0.028 0.000 0.541 367 T HA -0.339 4.011 4.350 -0.000 0.000 0.774 367 T C 0.083 174.697 174.700 -0.143 0.000 0.992 367 T CA 0.600 62.664 62.100 -0.059 0.000 4.077 367 T CB -1.260 67.603 68.868 -0.010 0.000 2.303 367 T HN 0.671 nan 8.240 nan 0.000 0.398 368 F N 1.202 121.090 119.950 -0.104 0.000 2.075 368 F HA 0.064 4.591 4.527 -0.000 0.000 0.297 368 F C 2.354 178.131 175.800 -0.037 0.000 1.113 368 F CA 1.817 59.790 58.000 -0.045 0.000 1.218 368 F CB -0.427 38.565 39.000 -0.013 0.000 0.984 368 F HN 0.667 nan 8.300 nan 0.000 0.472 369 I N 0.810 121.340 120.570 -0.066 0.000 2.361 369 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 369 I C 1.927 177.906 176.117 -0.229 0.000 1.133 369 I CA 1.631 62.835 61.300 -0.160 0.000 1.413 369 I CB -0.795 37.215 38.000 0.018 0.000 1.073 369 I HN 0.167 nan 8.210 nan 0.000 0.424 370 D N -0.844 119.391 120.400 -0.275 0.000 2.149 370 D HA -0.228 4.412 4.640 -0.000 0.000 0.201 370 D C 1.946 178.072 176.300 -0.290 0.000 0.972 370 D CA 1.179 54.996 54.000 -0.304 0.000 0.835 370 D CB -0.362 40.180 40.800 -0.430 0.000 0.966 370 D HN 0.408 nan 8.370 nan 0.000 0.476 371 Y N 2.219 122.191 120.300 -0.548 0.000 2.097 371 Y HA -0.259 4.290 4.550 -0.000 0.000 0.282 371 Y C 2.322 178.121 175.900 -0.169 0.000 1.152 371 Y CA 1.775 59.730 58.100 -0.241 0.000 1.136 371 Y CB -0.642 37.682 38.460 -0.226 0.000 0.975 371 Y HN -0.056 nan 8.280 nan 0.000 0.498 372 A N 0.578 123.153 122.820 -0.408 0.000 1.873 372 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 372 A C 2.373 179.837 177.584 -0.200 0.000 1.193 372 A CA 2.447 54.243 52.037 -0.401 0.000 0.629 372 A CB -1.338 17.383 19.000 -0.466 0.000 0.826 372 A HN 0.592 nan 8.150 nan 0.000 0.447 373 I N -1.034 119.446 120.570 -0.151 0.000 2.179 373 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 373 I C 2.604 178.686 176.117 -0.059 0.000 1.088 373 I CA 1.871 63.126 61.300 -0.076 0.000 1.357 373 I CB -0.429 37.537 38.000 -0.056 0.000 1.051 373 I HN 0.483 nan 8.210 nan 0.000 0.409 374 E N 0.215 120.380 120.200 -0.059 0.000 2.031 374 E HA -0.287 4.062 4.350 -0.000 0.000 0.193 374 E C 2.218 178.771 176.600 -0.077 0.000 0.994 374 E CA 1.497 57.876 56.400 -0.035 0.000 0.800 374 E CB -0.201 29.532 29.700 0.054 0.000 0.752 374 E HN 0.434 nan 8.360 nan 0.000 0.447 375 Y N 0.479 120.635 120.300 -0.241 0.000 2.165 375 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 375 Y C 2.631 178.495 175.900 -0.059 0.000 1.155 375 Y CA 1.923 59.919 58.100 -0.173 0.000 1.164 375 Y CB -0.313 37.910 38.460 -0.395 0.000 0.978 375 Y HN 0.032 nan 8.280 nan 0.000 0.513 376 S N -0.334 115.419 115.700 0.089 0.000 2.371 376 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 376 S C 1.767 176.347 174.600 -0.034 0.000 1.029 376 S CA 1.440 59.682 58.200 0.069 0.000 0.978 376 S CB -0.354 62.880 63.200 0.057 0.000 0.833 376 S HN 0.650 nan 8.310 nan 0.000 0.466 377 E N 0.273 120.429 120.200 -0.073 0.000 2.274 377 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 377 E C 1.959 178.453 176.600 -0.177 0.000 0.996 377 E CA 0.695 57.037 56.400 -0.096 0.000 0.840 377 E CB 0.020 29.675 29.700 -0.075 0.000 0.772 377 E HN 0.473 nan 8.360 nan 0.000 0.491 378 K N -0.275 119.940 120.400 -0.308 0.000 2.099 378 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 378 K C 1.046 177.283 176.600 -0.606 0.000 1.047 378 K CA 0.790 56.749 56.287 -0.547 0.000 0.963 378 K CB 0.239 32.216 32.500 -0.871 0.000 0.759 378 K HN 0.028 nan 8.250 nan 0.000 0.451 379 Y N -0.059 120.066 120.300 -0.292 0.000 2.449 379 Y HA 0.412 4.962 4.550 -0.000 0.000 0.254 379 Y C 0.380 176.203 175.900 -0.129 0.000 1.140 379 Y CA -0.468 57.467 58.100 -0.276 0.000 1.272 379 Y CB 0.306 38.449 38.460 -0.529 0.000 1.114 379 Y HN -0.016 nan 8.280 nan 0.000 0.525 380 A N 0.985 123.823 122.820 0.030 0.000 2.386 380 A HA 0.237 4.557 4.320 -0.000 0.000 0.248 380 A C -1.351 176.244 177.584 0.019 0.000 1.082 380 A CA -1.024 51.038 52.037 0.042 0.000 0.789 380 A CB 0.035 19.053 19.000 0.031 0.000 1.025 380 A HN 0.108 nan 8.150 nan 0.000 0.490 381 P HA -0.087 nan 4.420 nan 0.000 0.216 381 P C -0.082 177.219 177.300 0.001 0.000 1.153 381 P CA 0.915 64.022 63.100 0.012 0.000 0.858 381 P CB 0.038 31.746 31.700 0.013 0.000 0.789 382 L N -0.278 120.946 121.223 0.002 0.000 2.264 382 L HA 0.229 4.569 4.340 -0.000 0.000 0.289 382 L C 1.459 178.321 176.870 -0.014 0.000 1.044 382 L CA 0.134 54.971 54.840 -0.005 0.000 0.807 382 L CB 0.719 42.778 42.059 0.001 0.000 1.192 382 L HN -0.116 nan 8.230 nan 0.000 0.425 383 R N 1.371 121.857 120.500 -0.024 0.000 2.240 383 R HA 0.016 4.356 4.340 -0.000 0.000 0.203 383 R C 0.474 176.755 176.300 -0.031 0.000 1.011 383 R CA -0.039 56.038 56.100 -0.037 0.000 1.007 383 R CB 0.092 30.366 30.300 -0.044 0.000 0.911 383 R HN 0.714 nan 8.270 nan 0.000 0.468 384 Q N 2.547 122.334 119.800 -0.020 0.000 2.479 384 Q HA -0.002 4.337 4.340 -0.000 0.000 0.267 384 Q C -0.414 175.577 176.000 -0.015 0.000 1.071 384 Q CA 0.173 55.966 55.803 -0.016 0.000 0.935 384 Q CB 0.672 29.404 28.738 -0.010 0.000 1.295 384 Q HN -0.076 nan 8.270 nan 0.000 0.476 385 K N 1.280 121.673 120.400 -0.013 0.000 2.382 385 K HA 0.110 4.430 4.320 -0.000 0.000 0.275 385 K C -0.695 175.903 176.600 -0.003 0.000 1.009 385 K CA -0.486 55.795 56.287 -0.010 0.000 0.970 385 K CB 0.443 32.938 32.500 -0.008 0.000 0.934 385 K HN 0.577 nan 8.250 nan 0.000 0.479 386 L N 6.132 127.356 121.223 0.000 0.000 2.290 386 L HA 0.321 4.661 4.340 -0.000 0.000 0.284 386 L C -1.226 175.649 176.870 0.008 0.000 1.078 386 L CA 0.024 54.869 54.840 0.008 0.000 0.815 386 L CB 0.626 42.694 42.059 0.015 0.000 1.162 386 L HN 0.544 nan 8.230 nan 0.000 0.435 387 L N 4.000 125.228 121.223 0.009 0.000 2.334 387 L HA 0.431 4.770 4.340 -0.000 0.000 0.273 387 L C 1.444 178.321 176.870 0.012 0.000 1.013 387 L CA -0.480 54.365 54.840 0.009 0.000 0.816 387 L CB 1.725 43.789 42.059 0.007 0.000 1.278 387 L HN 0.743 nan 8.230 nan 0.000 0.431 388 S N 0.703 116.410 115.700 0.012 0.000 2.380 388 S HA -0.224 4.246 4.470 -0.000 0.000 0.229 388 S C 1.758 176.367 174.600 0.014 0.000 1.043 388 S CA 2.543 60.751 58.200 0.013 0.000 1.038 388 S CB -0.186 63.021 63.200 0.012 0.000 0.872 388 S HN 0.931 nan 8.310 nan 0.000 0.456 389 T N -1.404 113.157 114.554 0.013 0.000 3.035 389 T HA 0.021 4.371 4.350 -0.000 0.000 0.268 389 T C 1.224 175.933 174.700 0.016 0.000 1.109 389 T CA 1.034 63.143 62.100 0.014 0.000 1.119 389 T CB -0.365 68.510 68.868 0.011 0.000 0.900 389 T HN 0.290 nan 8.240 nan 0.000 0.503 390 D N 1.250 121.659 120.400 0.015 0.000 2.149 390 D HA 0.058 4.698 4.640 -0.000 0.000 0.201 390 D C 1.800 178.114 176.300 0.023 0.000 0.972 390 D CA 0.592 54.602 54.000 0.016 0.000 0.835 390 D CB -0.164 40.645 40.800 0.015 0.000 0.966 390 D HN 0.364 nan 8.370 nan 0.000 0.476 391 I N 0.981 121.565 120.570 0.024 0.000 2.353 391 I HA -0.053 4.117 4.170 -0.000 0.000 0.248 391 I C 2.515 178.652 176.117 0.032 0.000 1.119 391 I CA 0.871 62.188 61.300 0.028 0.000 1.417 391 I CB -0.691 37.322 38.000 0.021 0.000 1.078 391 I HN -0.027 nan 8.210 nan 0.000 0.421 392 G N -0.161 108.656 108.800 0.027 0.000 2.442 392 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 392 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 392 G C 1.805 176.730 174.900 0.041 0.000 1.141 392 G CA 1.281 46.398 45.100 0.029 0.000 0.763 392 G HN 0.511 nan 8.290 nan 0.000 0.554 393 S N -0.112 115.613 115.700 0.042 0.000 2.436 393 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 393 S C 2.240 176.895 174.600 0.092 0.000 1.014 393 S CA 1.167 59.399 58.200 0.054 0.000 0.950 393 S CB -0.110 63.110 63.200 0.033 0.000 0.784 393 S HN 0.106 nan 8.310 nan 0.000 0.504 394 V N 2.414 122.380 119.914 0.088 0.000 2.379 394 V HA 0.002 4.122 4.120 -0.000 0.000 0.245 394 V C 3.170 179.364 176.094 0.166 0.000 1.044 394 V CA 1.400 63.787 62.300 0.146 0.000 1.036 394 V CB -1.506 30.378 31.823 0.102 0.000 0.664 394 V HN 0.640 nan 8.190 nan 0.000 0.453 395 A N -0.271 122.603 122.820 0.090 0.000 1.883 395 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 395 A C 2.574 180.190 177.584 0.055 0.000 1.186 395 A CA 2.419 54.489 52.037 0.055 0.000 0.624 395 A CB -0.906 18.113 19.000 0.031 0.000 0.822 395 A HN 0.478 nan 8.150 nan 0.000 0.444 396 S N -1.421 114.324 115.700 0.075 0.000 2.359 396 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 396 S C 1.789 176.447 174.600 0.097 0.000 1.035 396 S CA 1.817 60.059 58.200 0.070 0.000 1.018 396 S CB -0.551 62.694 63.200 0.076 0.000 0.876 396 S HN 0.683 nan 8.310 nan 0.000 0.448 397 F N 2.040 121.991 119.950 0.001 0.000 2.102 397 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 397 F C 1.803 177.603 175.800 0.001 0.000 1.105 397 F CA 1.485 59.486 58.000 0.002 0.000 1.239 397 F CB -0.580 38.423 39.000 0.004 0.000 0.991 397 F HN 0.202 nan 8.300 nan 0.000 0.474 398 L N -0.033 121.023 121.223 -0.279 0.000 2.083 398 L HA -0.232 4.107 4.340 -0.000 0.000 0.209 398 L C 2.468 179.185 176.870 -0.255 0.000 1.083 398 L CA 1.207 55.829 54.840 -0.364 0.000 0.752 398 L CB -0.703 41.288 42.059 -0.113 0.000 0.899 398 L HN 0.260 nan 8.230 nan 0.000 0.433 399 L N -0.810 120.329 121.223 -0.140 0.000 2.217 399 L HA -0.045 4.294 4.340 -0.000 0.000 0.211 399 L C 1.688 178.497 176.870 -0.103 0.000 1.107 399 L CA 0.067 54.850 54.840 -0.095 0.000 0.783 399 L CB -0.271 41.760 42.059 -0.045 0.000 0.919 399 L HN 0.313 nan 8.230 nan 0.000 0.442 400 S N -0.900 114.725 115.700 -0.125 0.000 2.645 400 S HA 0.162 4.631 4.470 -0.000 0.000 0.266 400 S C 1.311 175.831 174.600 -0.133 0.000 1.258 400 S CA -0.734 57.411 58.200 -0.093 0.000 0.990 400 S CB 1.006 64.184 63.200 -0.037 0.000 0.967 400 S HN 0.076 nan 8.310 nan 0.000 0.556 401 R N 0.730 121.185 120.500 -0.076 0.000 2.193 401 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 401 R C 1.616 177.875 176.300 -0.069 0.000 1.110 401 R CA 0.806 56.866 56.100 -0.066 0.000 0.988 401 R CB -0.785 29.498 30.300 -0.029 0.000 0.871 401 R HN 0.706 nan 8.270 nan 0.000 0.458 402 E N 0.431 120.599 120.200 -0.053 0.000 2.267 402 E HA -0.102 4.248 4.350 -0.000 0.000 0.197 402 E C 1.170 177.743 176.600 -0.045 0.000 0.998 402 E CA 1.235 57.658 56.400 0.038 0.000 0.830 402 E CB -0.056 29.789 29.700 0.242 0.000 0.751 402 E HN 0.294 nan 8.360 nan 0.000 0.491 403 S N 0.118 115.609 115.700 -0.349 0.000 2.562 403 S HA 0.141 4.611 4.470 -0.000 0.000 0.246 403 S C 1.311 175.796 174.600 -0.192 0.000 1.056 403 S CA -0.607 57.346 58.200 -0.412 0.000 1.042 403 S CB 0.034 62.662 63.200 -0.952 0.000 0.822 403 S HN 0.241 nan 8.310 nan 0.000 0.465 404 R N 0.417 120.853 120.500 -0.108 0.000 2.200 404 R HA 0.078 4.418 4.340 -0.000 0.000 0.234 404 R C 1.480 177.753 176.300 -0.044 0.000 1.127 404 R CA 1.395 57.454 56.100 -0.069 0.000 0.989 404 R CB -0.568 29.707 30.300 -0.041 0.000 0.869 404 R HN 0.445 nan 8.270 nan 0.000 0.459 405 A N 1.170 123.974 122.820 -0.027 0.000 2.345 405 A HA 0.332 4.652 4.320 -0.000 0.000 0.225 405 A C 0.561 178.141 177.584 -0.006 0.000 1.243 405 A CA -0.373 51.658 52.037 -0.009 0.000 0.875 405 A CB 0.242 19.247 19.000 0.009 0.000 0.929 405 A HN 0.214 nan 8.150 nan 0.000 0.502 406 I N 0.154 120.710 120.570 -0.024 0.000 2.339 406 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 406 I C -0.158 175.940 176.117 -0.031 0.000 0.994 406 I CA -0.215 61.076 61.300 -0.014 0.000 1.191 406 I CB 1.882 39.876 38.000 -0.010 0.000 1.343 406 I HN 0.024 nan 8.210 nan 0.000 0.458 407 T N 3.284 117.829 114.554 -0.016 0.000 2.942 407 T HA 0.547 4.896 4.350 -0.000 0.000 0.327 407 T C 0.316 175.011 174.700 -0.009 0.000 1.360 407 T CA 0.400 62.488 62.100 -0.020 0.000 1.055 407 T CB 1.550 70.404 68.868 -0.022 0.000 1.261 407 T HN 0.979 nan 8.240 nan 0.000 0.485 408 G N 2.523 111.316 108.800 -0.011 0.000 2.176 408 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.253 408 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.253 408 G C -0.048 174.851 174.900 -0.001 0.000 0.979 408 G CA 0.122 45.219 45.100 -0.006 0.000 0.641 408 G HN 0.744 nan 8.290 nan 0.000 0.530 409 Q N 0.410 120.211 119.800 0.001 0.000 2.227 409 Q HA 0.578 4.918 4.340 -0.000 0.000 0.245 409 Q C -0.205 175.792 176.000 -0.004 0.000 0.926 409 Q CA -0.018 55.792 55.803 0.012 0.000 0.895 409 Q CB 1.326 30.080 28.738 0.027 0.000 1.230 409 Q HN 0.166 nan 8.270 nan 0.000 0.450 410 T N 2.760 117.313 114.554 -0.001 0.000 2.781 410 T HA 0.401 4.751 4.350 -0.000 0.000 0.305 410 T C 0.095 174.774 174.700 -0.036 0.000 1.001 410 T CA -0.428 61.637 62.100 -0.059 0.000 0.950 410 T CB 0.129 68.952 68.868 -0.075 0.000 0.955 410 T HN 0.232 nan 8.240 nan 0.000 0.471 411 I N 3.951 124.492 120.570 -0.049 0.000 2.315 411 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 411 I C -0.218 175.877 176.117 -0.036 0.000 1.006 411 I CA -0.970 60.347 61.300 0.028 0.000 1.265 411 I CB 0.562 38.596 38.000 0.058 0.000 1.387 411 I HN 0.580 nan 8.210 nan 0.000 0.475 412 Y N 5.145 125.466 120.300 0.036 0.000 2.336 412 Y HA 0.318 4.868 4.550 -0.000 0.000 0.335 412 Y C 0.368 176.287 175.900 0.031 0.000 1.046 412 Y CA -0.164 57.955 58.100 0.032 0.000 1.198 412 Y CB 1.335 39.812 38.460 0.029 0.000 1.182 412 Y HN 0.228 nan 8.280 nan 0.000 0.502 413 V N 4.482 124.478 119.914 0.137 0.000 2.327 413 V HA 0.256 4.376 4.120 -0.000 0.000 0.272 413 V C -0.772 175.382 176.094 0.099 0.000 1.019 413 V CA -0.634 61.724 62.300 0.098 0.000 0.814 413 V CB 0.972 32.828 31.823 0.056 0.000 1.040 413 V HN 0.897 nan 8.190 nan 0.000 0.440 414 D N 2.496 122.963 120.400 0.112 0.000 2.936 414 D HA 0.016 4.656 4.640 -0.000 0.000 0.297 414 D C 0.320 176.667 176.300 0.078 0.000 1.677 414 D CA -0.422 53.641 54.000 0.105 0.000 0.821 414 D CB -0.636 40.265 40.800 0.169 0.000 1.358 414 D HN 0.283 nan 8.370 nan 0.000 0.448 415 N N 1.021 119.756 118.700 0.058 0.000 2.681 415 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 415 N C 1.310 176.843 175.510 0.038 0.000 1.133 415 N CA 1.825 54.897 53.050 0.038 0.000 0.732 415 N CB -1.543 36.960 38.487 0.026 0.000 1.107 415 N HN 0.930 nan 8.380 nan 0.000 0.559 416 G N -0.599 108.229 108.800 0.047 0.000 2.179 416 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 416 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 416 G C 0.861 175.773 174.900 0.020 0.000 0.977 416 G CA 0.453 45.568 45.100 0.024 0.000 0.641 416 G HN 0.442 nan 8.290 nan 0.000 0.533 417 L N 1.004 122.257 121.223 0.051 0.000 2.089 417 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 417 L C 2.806 179.698 176.870 0.037 0.000 1.079 417 L CA 3.061 57.945 54.840 0.074 0.000 0.758 417 L CB -0.503 41.624 42.059 0.114 0.000 0.891 417 L HN 0.758 nan 8.230 nan 0.000 0.433 418 N N 0.486 119.166 118.700 -0.034 0.000 2.519 418 N HA -0.216 4.524 4.740 -0.000 0.000 0.186 418 N C 1.653 177.076 175.510 -0.144 0.000 1.062 418 N CA 1.411 54.375 53.050 -0.144 0.000 0.910 418 N CB -0.569 37.623 38.487 -0.492 0.000 0.958 418 N HN 0.658 nan 8.380 nan 0.000 0.445 419 I N -3.846 116.667 120.570 -0.095 0.000 3.419 419 I HA 0.175 4.345 4.170 -0.000 0.000 0.286 419 I C 0.063 176.181 176.117 0.001 0.000 1.268 419 I CA -0.095 61.165 61.300 -0.066 0.000 1.414 419 I CB -0.120 37.849 38.000 -0.051 0.000 1.074 419 I HN -0.008 nan 8.210 nan 0.000 0.457 420 M N 0.744 120.367 119.600 0.038 0.000 2.235 420 M HA 0.166 4.646 4.480 -0.000 0.000 0.351 420 M C 0.330 176.732 176.300 0.169 0.000 1.178 420 M CA -0.183 55.170 55.300 0.089 0.000 1.143 420 M CB 0.964 33.615 32.600 0.086 0.000 1.530 420 M HN 0.152 nan 8.290 nan 0.000 0.461 421 F N 2.969 122.909 119.950 -0.016 0.000 2.289 421 F HA 0.382 4.909 4.527 -0.000 0.000 0.280 421 F C 0.097 175.885 175.800 -0.020 0.000 1.045 421 F CA 0.506 58.496 58.000 -0.016 0.000 1.236 421 F CB 0.166 39.156 39.000 -0.016 0.000 1.116 421 F HN 0.375 nan 8.300 nan 0.000 0.550 422 L N 1.255 122.414 121.223 -0.107 0.000 2.331 422 L HA 0.379 4.718 4.340 -0.000 0.000 0.275 422 L C -1.946 174.815 176.870 -0.181 0.000 1.022 422 L CA -2.022 52.643 54.840 -0.292 0.000 0.812 422 L CB 1.226 43.072 42.059 -0.355 0.000 1.257 422 L HN -0.014 nan 8.230 nan 0.000 0.435 423 P HA 0.089 nan 4.420 nan 0.000 0.285 423 P C -0.650 176.563 177.300 -0.146 0.000 1.282 423 P CA -0.210 62.655 63.100 -0.393 0.000 0.778 423 P CB 0.680 32.012 31.700 -0.613 0.000 1.222 424 D N -2.123 118.263 120.400 -0.024 0.000 3.099 424 D HA 0.059 4.699 4.640 -0.000 0.000 0.291 424 D C 0.257 176.584 176.300 0.045 0.000 1.209 424 D CA 0.231 54.245 54.000 0.023 0.000 1.032 424 D CB -0.798 40.039 40.800 0.061 0.000 1.324 424 D HN 0.280 nan 8.370 nan 0.000 0.440 425 D N 0.000 120.475 120.400 0.125 0.000 6.856 425 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 425 D CA 0.000 54.067 54.000 0.112 0.000 0.868 425 D CB 0.000 40.881 40.800 0.134 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683