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 2dpk_1_A DATA FIRST_RESID 367 DATA SEQUENCE HGIPVSKIFF EQGTYQcLEN cGTVALTIIR RGGDLTNTVF VDFRTEDGTA DATA SEQUENCE NAGSDYEFTE GTVVFKPGET QKEIRVGIID DDIFEEDENF LVHLSNVKVS DATA SEQUENCE SEXXXXXXXX XXXXSALACL GSPSTATVTI FDDDHA 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 367 H HA 0.000 nan 4.556 nan 0.000 0.296 367 H C 0.000 175.329 175.328 0.001 0.000 0.993 367 H CA 0.000 56.049 56.048 0.002 0.000 1.023 367 H CB 0.000 29.763 29.762 0.002 0.000 1.292 368 G N 0.330 109.131 108.800 0.001 0.000 2.160 368 G HA2 0.087 4.054 3.960 0.011 0.000 0.251 368 G HA3 0.087 4.054 3.960 0.011 0.000 0.251 368 G C 0.497 175.397 174.900 0.000 0.000 1.008 368 G CA 0.947 46.047 45.100 0.000 0.000 0.724 368 G HN 1.922 nan 8.290 nan 0.000 0.514 369 I N -1.438 119.132 120.570 0.001 0.000 2.509 369 I HA 0.731 4.907 4.170 0.011 0.000 0.293 369 I C -1.737 174.380 176.117 0.001 0.000 1.020 369 I CA -3.260 58.041 61.300 0.001 0.000 1.088 369 I CB 0.865 38.865 38.000 0.001 0.000 1.267 369 I HN -0.047 nan 8.210 nan 0.000 0.430 370 P HA 0.413 nan 4.420 nan 0.000 0.272 370 P C -0.451 176.849 177.300 -0.000 0.000 1.223 370 P CA -0.078 63.022 63.100 0.000 0.000 0.784 370 P CB 1.537 33.237 31.700 -0.001 0.000 0.923 371 V N -2.107 117.808 119.914 0.001 0.000 3.001 371 V HA 0.571 4.698 4.120 0.011 0.000 0.314 371 V C -0.067 176.025 176.094 -0.003 0.000 1.099 371 V CA -0.891 61.409 62.300 -0.001 0.000 0.989 371 V CB 1.642 33.467 31.823 0.004 0.000 1.040 371 V HN 0.531 nan 8.190 nan 0.000 0.434 372 S N 2.800 118.490 115.700 -0.018 0.000 2.564 372 S HA 0.464 4.941 4.470 0.011 0.000 0.278 372 S C -0.247 174.342 174.600 -0.018 0.000 1.333 372 S CA -0.534 57.642 58.200 -0.040 0.000 1.048 372 S CB 0.295 63.443 63.200 -0.086 0.000 0.900 372 S HN 0.706 nan 8.310 nan 0.000 0.505 373 K N 2.627 123.032 120.400 0.009 0.000 2.376 373 K HA 0.466 4.792 4.320 0.011 0.000 0.257 373 K C -0.904 175.723 176.600 0.045 0.000 0.939 373 K CA -0.543 55.810 56.287 0.109 0.000 0.809 373 K CB 1.415 34.062 32.500 0.245 0.000 1.121 373 K HN 0.405 nan 8.250 nan 0.000 0.425 374 I N 4.853 125.434 120.570 0.018 0.000 2.359 374 I HA 0.518 4.694 4.170 0.011 0.000 0.294 374 I C -0.088 176.049 176.117 0.033 0.000 0.987 374 I CA -0.774 60.430 61.300 -0.161 0.000 1.225 374 I CB 0.079 38.007 38.000 -0.121 0.000 1.366 374 I HN 0.537 nan 8.210 nan 0.000 0.466 375 F N 3.428 123.313 119.950 -0.108 0.000 2.770 375 F HA 0.536 5.069 4.527 0.010 0.000 0.313 375 F C -1.457 174.293 175.800 -0.083 0.000 1.154 375 F CA -1.509 56.443 58.000 -0.080 0.000 0.923 375 F CB 0.674 39.674 39.000 0.001 0.000 1.301 375 F HN 0.094 nan 8.300 nan 0.000 0.449 376 F N 1.785 121.908 119.950 0.288 0.000 2.429 376 F HA 0.247 4.781 4.527 0.011 0.000 0.348 376 F C 1.808 177.788 175.800 0.301 0.000 1.109 376 F CA 0.124 58.257 58.000 0.221 0.000 1.232 376 F CB 1.203 40.335 39.000 0.220 0.000 1.157 376 F HN 0.862 nan 8.300 nan 0.000 0.564 377 E N 1.275 121.738 120.200 0.439 0.000 2.110 377 E HA -0.151 4.205 4.350 0.011 0.000 0.193 377 E C -0.091 176.642 176.600 0.221 0.000 0.988 377 E CA 1.097 57.688 56.400 0.319 0.000 0.804 377 E CB 0.281 30.124 29.700 0.238 0.000 0.745 377 E HN 0.645 nan 8.360 nan 0.000 0.458 378 Q N -2.078 117.805 119.800 0.139 0.000 2.413 378 Q HA 0.387 4.734 4.340 0.011 0.000 0.276 378 Q C 0.375 176.275 176.000 -0.167 0.000 1.099 378 Q CA -0.162 55.546 55.803 -0.158 0.000 0.814 378 Q CB 1.955 30.344 28.738 -0.582 0.000 1.379 378 Q HN 0.179 nan 8.270 nan 0.000 0.436 379 G N 0.477 109.172 108.800 -0.175 0.000 2.453 379 G HA2 -0.020 3.947 3.960 0.011 0.000 0.215 379 G HA3 -0.020 3.947 3.960 0.011 0.000 0.215 379 G C 0.223 174.977 174.900 -0.242 0.000 1.147 379 G CA 0.576 45.594 45.100 -0.137 0.000 0.802 379 G HN 0.445 nan 8.290 nan 0.000 0.535 380 T N -0.301 114.041 114.554 -0.353 0.000 2.886 380 T HA 0.594 4.951 4.350 0.011 0.000 0.292 380 T C -1.630 172.769 174.700 -0.502 0.000 1.012 380 T CA -0.335 61.567 62.100 -0.330 0.000 0.982 380 T CB 2.033 70.775 68.868 -0.211 0.000 1.018 380 T HN 0.079 nan 8.240 nan 0.000 0.451 381 Y N 0.949 121.123 120.300 -0.210 0.000 2.587 381 Y HA 0.651 5.207 4.550 0.010 0.000 0.337 381 Y C 0.540 176.360 175.900 -0.133 0.000 1.065 381 Y CA -0.948 57.055 58.100 -0.161 0.000 1.126 381 Y CB 1.786 40.126 38.460 -0.199 0.000 1.279 381 Y HN 0.482 nan 8.280 nan 0.000 0.489 382 Q N 0.406 120.286 119.800 0.133 0.000 2.456 382 Q HA 0.741 5.087 4.340 0.011 0.000 0.283 382 Q C -1.785 174.314 176.000 0.166 0.000 1.084 382 Q CA -0.810 55.085 55.803 0.153 0.000 0.801 382 Q CB 3.174 32.078 28.738 0.277 0.000 1.434 382 Q HN 0.698 nan 8.270 nan 0.000 0.419 383 c N 1.215 119.948 118.600 0.221 0.000 3.199 383 c HA 0.330 4.906 4.570 0.011 0.000 0.392 383 c C -1.236 173.000 174.090 0.244 0.000 1.050 383 c CA -0.661 55.776 56.329 0.179 0.000 1.222 383 c CB 1.283 43.864 42.510 0.118 0.000 1.595 383 c HN 0.707 nan 8.230 nan 0.000 0.560 384 L N 2.990 124.315 121.223 0.171 0.000 2.464 384 L HA 0.232 4.578 4.340 0.011 0.000 0.264 384 L C 1.598 178.537 176.870 0.115 0.000 1.199 384 L CA 0.793 55.723 54.840 0.150 0.000 0.818 384 L CB 0.416 42.517 42.059 0.070 0.000 1.102 384 L HN 0.915 nan 8.230 nan 0.000 0.473 385 E N 1.379 121.637 120.200 0.098 0.000 2.265 385 E HA -0.192 4.164 4.350 0.011 0.000 0.196 385 E C 1.036 177.668 176.600 0.053 0.000 0.996 385 E CA 0.967 57.410 56.400 0.072 0.000 0.832 385 E CB 0.247 29.977 29.700 0.050 0.000 0.756 385 E HN 0.699 nan 8.360 nan 0.000 0.491 386 N N 0.270 118.996 118.700 0.043 0.000 2.268 386 N HA -0.067 4.680 4.740 0.011 0.000 0.204 386 N C 1.469 176.998 175.510 0.032 0.000 1.124 386 N CA 0.577 53.646 53.050 0.030 0.000 0.838 386 N CB -0.747 37.750 38.487 0.018 0.000 0.994 386 N HN 0.282 nan 8.380 nan 0.000 0.489 387 c N -2.720 115.906 118.600 0.044 0.000 2.472 387 c HA 0.509 5.085 4.570 0.011 0.000 0.278 387 c C 1.917 176.028 174.090 0.035 0.000 1.447 387 c CA 0.108 56.462 56.329 0.041 0.000 1.773 387 c CB -1.364 41.179 42.510 0.054 0.000 1.793 387 c HN 0.583 nan 8.230 nan 0.000 0.544 388 G N 1.098 109.919 108.800 0.036 0.000 5.155 388 G HA2 -0.201 3.766 3.960 0.011 0.000 0.239 388 G HA3 -0.201 3.766 3.960 0.011 0.000 0.239 388 G C 0.331 175.252 174.900 0.035 0.000 1.409 388 G CA 1.340 46.458 45.100 0.030 0.000 0.927 388 G HN 1.668 nan 8.290 nan 0.000 0.710 389 T N -2.636 111.937 114.554 0.031 0.000 2.903 389 T HA 0.704 5.060 4.350 0.011 0.000 0.299 389 T C -0.767 173.948 174.700 0.025 0.000 1.093 389 T CA 0.126 62.244 62.100 0.030 0.000 1.002 389 T CB 2.483 71.359 68.868 0.013 0.000 1.127 389 T HN 1.623 nan 8.240 nan 0.000 0.488 390 V N 1.279 121.207 119.914 0.024 0.000 2.547 390 V HA 0.829 4.956 4.120 0.011 0.000 0.299 390 V C -0.149 175.887 176.094 -0.096 0.000 1.040 390 V CA -0.626 61.666 62.300 -0.013 0.000 0.913 390 V CB 1.131 32.961 31.823 0.011 0.000 0.992 390 V HN 1.414 nan 8.190 nan 0.000 0.449 391 A N 7.080 129.810 122.820 -0.149 0.000 2.288 391 A HA 0.843 5.170 4.320 0.011 0.000 0.320 391 A C -1.184 176.113 177.584 -0.478 0.000 1.217 391 A CA -0.499 51.408 52.037 -0.216 0.000 0.840 391 A CB 0.722 19.653 19.000 -0.115 0.000 1.179 391 A HN 0.759 nan 8.150 nan 0.000 0.504 392 L N 1.575 122.486 121.223 -0.519 0.000 2.334 392 L HA 0.610 4.957 4.340 0.011 0.000 0.276 392 L C 0.281 177.039 176.870 -0.187 0.000 1.014 392 L CA 0.003 54.413 54.840 -0.717 0.000 0.815 392 L CB 2.283 43.977 42.059 -0.609 0.000 1.268 392 L HN 0.611 nan 8.230 nan 0.000 0.428 393 T N 3.376 117.966 114.554 0.061 0.000 2.770 393 T HA 0.636 4.993 4.350 0.011 0.000 0.283 393 T C -0.081 174.722 174.700 0.172 0.000 0.988 393 T CA -0.241 61.922 62.100 0.104 0.000 0.957 393 T CB 0.590 69.530 68.868 0.120 0.000 0.930 393 T HN 0.254 nan 8.240 nan 0.000 0.443 394 I N 4.271 124.853 120.570 0.020 0.000 2.353 394 I HA 0.393 4.570 4.170 0.011 0.000 0.293 394 I C -0.219 175.890 176.117 -0.013 0.000 0.992 394 I CA -0.880 60.370 61.300 -0.082 0.000 1.268 394 I CB 0.958 38.881 38.000 -0.129 0.000 1.387 394 I HN 0.308 nan 8.210 nan 0.000 0.478 395 I N 6.075 126.474 120.570 -0.286 0.000 2.562 395 I HA 0.456 4.633 4.170 0.011 0.000 0.301 395 I C -0.008 175.638 176.117 -0.785 0.000 1.003 395 I CA -0.617 60.382 61.300 -0.502 0.000 1.127 395 I CB 1.711 39.236 38.000 -0.790 0.000 1.304 395 I HN 0.579 nan 8.210 nan 0.000 0.446 396 R N 5.092 125.161 120.500 -0.718 0.000 2.451 396 R HA 0.448 4.794 4.340 0.011 0.000 0.307 396 R C -0.948 175.100 176.300 -0.420 0.000 0.965 396 R CA -0.633 54.999 56.100 -0.781 0.000 0.865 396 R CB 1.865 31.411 30.300 -1.255 0.000 1.174 396 R HN 0.740 nan 8.270 nan 0.000 0.455 397 R N 2.712 123.064 120.500 -0.248 0.000 2.670 397 R HA 0.505 4.852 4.340 0.011 0.000 0.289 397 R C -0.122 176.160 176.300 -0.029 0.000 0.965 397 R CA 0.457 56.523 56.100 -0.057 0.000 0.899 397 R CB 1.524 31.915 30.300 0.150 0.000 1.173 397 R HN 0.806 nan 8.270 nan 0.000 0.456 398 G N 1.850 110.636 108.800 -0.024 0.000 2.641 398 G HA2 0.031 3.998 3.960 0.011 0.000 0.254 398 G HA3 0.031 3.998 3.960 0.011 0.000 0.254 398 G C 0.471 175.353 174.900 -0.030 0.000 1.315 398 G CA -0.220 44.871 45.100 -0.015 0.000 0.907 398 G HN 1.554 nan 8.290 nan 0.000 0.572 399 G N -0.757 108.033 108.800 -0.017 0.000 2.575 399 G HA2 0.113 4.079 3.960 0.011 0.000 0.267 399 G HA3 0.113 4.079 3.960 0.011 0.000 0.267 399 G C -0.016 174.872 174.900 -0.021 0.000 1.264 399 G CA 1.322 46.411 45.100 -0.019 0.000 0.935 399 G HN 2.031 nan 8.290 nan 0.000 0.568 400 D N 0.933 121.320 120.400 -0.021 0.000 2.428 400 D HA 0.423 5.070 4.640 0.011 0.000 0.221 400 D C 1.619 177.903 176.300 -0.026 0.000 1.123 400 D CA -0.373 53.617 54.000 -0.017 0.000 0.869 400 D CB 0.255 41.050 40.800 -0.009 0.000 1.032 400 D HN 0.382 nan 8.370 nan 0.000 0.506 401 L N 2.921 124.127 121.223 -0.029 0.000 2.610 401 L HA -0.020 4.327 4.340 0.011 0.000 0.232 401 L C 2.169 179.028 176.870 -0.019 0.000 1.149 401 L CA 0.562 55.381 54.840 -0.036 0.000 0.872 401 L CB -0.266 41.769 42.059 -0.039 0.000 0.992 401 L HN 0.433 nan 8.230 nan 0.000 0.447 402 T N -4.546 110.002 114.554 -0.011 0.000 3.067 402 T HA -0.013 4.344 4.350 0.011 0.000 0.261 402 T C 0.829 175.529 174.700 0.000 0.000 1.110 402 T CA -0.071 62.027 62.100 -0.004 0.000 1.113 402 T CB -0.441 68.426 68.868 -0.001 0.000 0.917 402 T HN 0.323 nan 8.240 nan 0.000 0.499 403 N N 1.208 119.907 118.700 -0.001 0.000 2.399 403 N HA 0.276 5.023 4.740 0.011 0.000 0.250 403 N C -0.813 174.701 175.510 0.006 0.000 1.272 403 N CA -0.164 52.891 53.050 0.008 0.000 0.928 403 N CB 0.529 39.022 38.487 0.009 0.000 1.158 403 N HN 0.089 nan 8.380 nan 0.000 0.463 404 T N 1.121 115.685 114.554 0.016 0.000 2.749 404 T HA 0.353 4.709 4.350 0.011 0.000 0.287 404 T C -0.377 174.321 174.700 -0.003 0.000 0.970 404 T CA -0.541 61.546 62.100 -0.022 0.000 0.980 404 T CB 0.821 69.673 68.868 -0.027 0.000 0.924 404 T HN 0.058 nan 8.240 nan 0.000 0.456 405 V N 4.394 124.287 119.914 -0.035 0.000 2.495 405 V HA 0.529 4.656 4.120 0.011 0.000 0.298 405 V C -0.787 175.300 176.094 -0.012 0.000 1.031 405 V CA -0.942 61.388 62.300 0.050 0.000 0.871 405 V CB 1.226 33.074 31.823 0.042 0.000 0.988 405 V HN 0.773 nan 8.190 nan 0.000 0.432 406 F N 3.502 123.521 119.950 0.115 0.000 2.420 406 F HA 0.714 5.247 4.527 0.011 0.000 0.342 406 F C 0.068 175.935 175.800 0.111 0.000 1.113 406 F CA -0.624 57.437 58.000 0.102 0.000 1.059 406 F CB 1.954 40.989 39.000 0.060 0.000 1.128 406 F HN 0.291 nan 8.300 nan 0.000 0.475 407 V N 4.134 124.217 119.914 0.282 0.000 2.686 407 V HA 0.430 4.557 4.120 0.011 0.000 0.306 407 V C -1.130 175.092 176.094 0.213 0.000 1.065 407 V CA -0.599 61.831 62.300 0.216 0.000 0.894 407 V CB 1.738 33.673 31.823 0.188 0.000 1.004 407 V HN 0.636 nan 8.190 nan 0.000 0.424 408 D N 5.536 126.040 120.400 0.174 0.000 2.283 408 D HA 0.513 5.160 4.640 0.011 0.000 0.248 408 D C -0.484 175.947 176.300 0.217 0.000 1.072 408 D CA 0.460 54.547 54.000 0.145 0.000 0.929 408 D CB 1.447 42.287 40.800 0.067 0.000 1.182 408 D HN 0.530 nan 8.370 nan 0.000 0.433 409 F N -1.138 118.847 119.950 0.059 0.000 2.613 409 F HA 0.749 5.282 4.527 0.010 0.000 0.314 409 F C -0.733 175.113 175.800 0.076 0.000 1.075 409 F CA -1.178 56.872 58.000 0.085 0.000 0.945 409 F CB 1.956 41.000 39.000 0.074 0.000 1.310 409 F HN 0.205 nan 8.300 nan 0.000 0.467 410 R N 1.343 121.954 120.500 0.185 0.000 2.644 410 R HA 0.422 4.768 4.340 0.011 0.000 0.257 410 R C -1.564 174.862 176.300 0.211 0.000 1.082 410 R CA -0.382 55.744 56.100 0.044 0.000 0.927 410 R CB 1.979 32.334 30.300 0.092 0.000 1.258 410 R HN 1.108 nan 8.270 nan 0.000 0.459 411 T N -0.451 114.179 114.554 0.126 0.000 2.918 411 T HA 0.492 4.848 4.350 0.011 0.000 0.283 411 T C -0.202 174.725 174.700 0.377 0.000 1.001 411 T CA -0.623 61.621 62.100 0.241 0.000 1.041 411 T CB 1.776 70.775 68.868 0.218 0.000 1.028 411 T HN 0.606 nan 8.240 nan 0.000 0.511 412 E N 0.373 120.789 120.200 0.360 0.000 2.356 412 E HA 0.289 4.646 4.350 0.011 0.000 0.275 412 E C -1.381 175.444 176.600 0.373 0.000 0.904 412 E CA -0.847 55.782 56.400 0.382 0.000 0.757 412 E CB 1.712 31.658 29.700 0.410 0.000 1.232 412 E HN 0.672 nan 8.360 nan 0.000 0.442 413 D N 1.497 122.112 120.400 0.357 0.000 2.372 413 D HA 0.261 4.907 4.640 0.011 0.000 0.243 413 D C 0.269 176.709 176.300 0.233 0.000 1.121 413 D CA 0.335 54.540 54.000 0.342 0.000 0.898 413 D CB 1.617 42.558 40.800 0.234 0.000 1.202 413 D HN 0.596 nan 8.370 nan 0.000 0.428 414 G N -0.368 108.559 108.800 0.211 0.000 2.887 414 G HA2 0.078 4.044 3.960 0.011 0.000 0.210 414 G HA3 0.078 4.044 3.960 0.011 0.000 0.210 414 G C 0.914 175.877 174.900 0.104 0.000 1.964 414 G CA 0.254 45.426 45.100 0.120 0.000 0.738 414 G HN 0.476 nan 8.290 nan 0.000 0.790 415 T N -1.353 113.249 114.554 0.080 0.000 3.065 415 T HA 0.544 4.901 4.350 0.011 0.000 0.252 415 T C 0.920 175.673 174.700 0.089 0.000 1.099 415 T CA 0.806 62.943 62.100 0.062 0.000 1.063 415 T CB 0.200 69.081 68.868 0.022 0.000 0.948 415 T HN 0.639 nan 8.240 nan 0.000 0.506 416 A N 1.838 124.754 122.820 0.159 0.000 2.301 416 A HA 0.652 4.979 4.320 0.011 0.000 0.312 416 A C -0.228 177.539 177.584 0.305 0.000 1.182 416 A CA -0.904 51.270 52.037 0.228 0.000 0.826 416 A CB 0.498 19.695 19.000 0.328 0.000 1.134 416 A HN 0.405 nan 8.150 nan 0.000 0.501 417 N N 0.979 119.776 118.700 0.161 0.000 2.362 417 N HA 0.487 5.233 4.740 0.011 0.000 0.298 417 N C -0.327 174.979 175.510 -0.340 0.000 1.048 417 N CA -0.219 52.838 53.050 0.012 0.000 0.858 417 N CB 2.083 40.560 38.487 -0.017 0.000 1.218 417 N HN 0.780 nan 8.380 nan 0.000 0.488 418 A N 0.622 123.073 122.820 -0.615 0.000 2.488 418 A HA 0.497 4.824 4.320 0.011 0.000 0.249 418 A C 1.304 178.620 177.584 -0.446 0.000 1.083 418 A CA 0.879 52.328 52.037 -0.981 0.000 0.768 418 A CB -0.358 18.265 19.000 -0.628 0.000 1.017 418 A HN 0.942 nan 8.150 nan 0.000 0.496 419 G N 1.017 109.586 108.800 -0.384 0.000 2.313 419 G HA2 -0.264 3.702 3.960 0.011 0.000 0.215 419 G HA3 -0.264 3.702 3.960 0.011 0.000 0.215 419 G C 1.311 176.122 174.900 -0.147 0.000 1.023 419 G CA 1.034 46.015 45.100 -0.198 0.000 0.626 419 G HN 2.047 nan 8.290 nan 0.000 0.503 420 S N -1.103 114.503 115.700 -0.156 0.000 2.564 420 S HA 0.270 4.747 4.470 0.011 0.000 0.231 420 S C 1.286 175.848 174.600 -0.062 0.000 1.067 420 S CA 1.212 59.360 58.200 -0.086 0.000 0.908 420 S CB 0.418 63.583 63.200 -0.058 0.000 0.809 420 S HN 0.230 nan 8.310 nan 0.000 0.491 421 D N 0.109 120.462 120.400 -0.078 0.000 2.463 421 D HA 0.274 4.920 4.640 0.011 0.000 0.237 421 D C 0.191 176.538 176.300 0.077 0.000 1.013 421 D CA 0.706 54.726 54.000 0.034 0.000 0.910 421 D CB 0.658 41.543 40.800 0.142 0.000 1.080 421 D HN 0.636 nan 8.370 nan 0.000 0.498 422 Y N -0.527 119.677 120.300 -0.159 0.000 2.744 422 Y HA 0.545 5.100 4.550 0.009 0.000 0.330 422 Y C -1.119 174.670 175.900 -0.185 0.000 1.263 422 Y CA -1.322 56.634 58.100 -0.240 0.000 1.065 422 Y CB 0.652 38.754 38.460 -0.597 0.000 1.306 422 Y HN -0.392 nan 8.280 nan 0.000 0.459 423 E N 1.522 121.684 120.200 -0.063 0.000 2.197 423 E HA 0.229 4.585 4.350 0.011 0.000 0.281 423 E C -1.515 175.088 176.600 0.004 0.000 0.995 423 E CA -0.894 55.462 56.400 -0.073 0.000 0.808 423 E CB 1.668 31.370 29.700 0.003 0.000 1.093 423 E HN 0.588 nan 8.360 nan 0.000 0.394 424 F N 2.921 122.776 119.950 -0.158 0.000 2.590 424 F HA -0.023 4.510 4.527 0.010 0.000 0.389 424 F C -0.321 175.498 175.800 0.031 0.000 1.049 424 F CA 0.623 58.602 58.000 -0.035 0.000 1.199 424 F CB 0.433 39.396 39.000 -0.062 0.000 1.058 424 F HN 0.173 nan 8.300 nan 0.000 0.556 425 T N 6.262 120.469 114.554 -0.579 0.000 2.881 425 T HA 0.431 4.787 4.350 0.011 0.000 0.290 425 T C -1.145 173.133 174.700 -0.702 0.000 1.000 425 T CA -0.779 61.074 62.100 -0.411 0.000 0.978 425 T CB 1.688 70.542 68.868 -0.023 0.000 0.997 425 T HN 0.743 nan 8.240 nan 0.000 0.443 426 E N 1.324 121.123 120.200 -0.669 0.000 2.430 426 E HA 0.826 5.183 4.350 0.011 0.000 0.279 426 E C -0.390 175.670 176.600 -0.900 0.000 1.003 426 E CA -1.271 54.608 56.400 -0.868 0.000 0.801 426 E CB 1.835 31.175 29.700 -0.601 0.000 1.313 426 E HN 0.854 nan 8.360 nan 0.000 0.459 427 G N 0.035 108.105 108.800 -1.218 0.000 2.336 427 G HA2 0.445 4.411 3.960 0.011 0.000 0.286 427 G HA3 0.445 4.411 3.960 0.011 0.000 0.286 427 G C -1.415 173.292 174.900 -0.320 0.000 1.269 427 G CA -0.307 44.429 45.100 -0.605 0.000 0.873 427 G HN 0.572 nan 8.290 nan 0.000 0.494 428 T N -0.155 114.446 114.554 0.080 0.000 2.921 428 T HA 0.616 4.973 4.350 0.011 0.000 0.297 428 T C -0.718 174.117 174.700 0.224 0.000 1.013 428 T CA -0.362 61.858 62.100 0.200 0.000 0.990 428 T CB 1.998 70.973 68.868 0.179 0.000 1.023 428 T HN 0.613 nan 8.240 nan 0.000 0.447 429 V N 3.115 123.130 119.914 0.168 0.000 2.532 429 V HA 0.599 4.725 4.120 0.011 0.000 0.295 429 V C -0.408 175.579 176.094 -0.179 0.000 1.041 429 V CA -0.561 61.695 62.300 -0.073 0.000 0.926 429 V CB 1.922 33.614 31.823 -0.220 0.000 0.992 429 V HN 0.731 nan 8.190 nan 0.000 0.457 430 V N 4.832 124.533 119.914 -0.356 0.000 2.380 430 V HA 0.411 4.538 4.120 0.011 0.000 0.286 430 V C -0.708 175.112 176.094 -0.457 0.000 1.015 430 V CA -0.521 61.489 62.300 -0.483 0.000 0.834 430 V CB 1.128 32.650 31.823 -0.502 0.000 1.009 430 V HN 0.655 nan 8.190 nan 0.000 0.428 431 F N 3.995 123.782 119.950 -0.272 0.000 2.434 431 F HA 0.387 4.921 4.527 0.011 0.000 0.358 431 F C 1.104 176.791 175.800 -0.189 0.000 1.136 431 F CA -0.218 57.667 58.000 -0.191 0.000 1.157 431 F CB 0.430 39.337 39.000 -0.156 0.000 1.167 431 F HN 0.365 nan 8.300 nan 0.000 0.539 432 K N 4.321 124.703 120.400 -0.030 0.000 2.149 432 K HA 0.238 4.565 4.320 0.011 0.000 0.245 432 K C -2.372 174.232 176.600 0.007 0.000 1.024 432 K CA -1.692 54.573 56.287 -0.037 0.000 0.899 432 K CB -0.036 32.434 32.500 -0.049 0.000 1.038 432 K HN 0.201 nan 8.250 nan 0.000 0.496 433 P HA -0.118 nan 4.420 nan 0.000 0.261 433 P C 0.531 177.834 177.300 0.006 0.000 1.173 433 P CA 1.198 64.300 63.100 0.002 0.000 0.760 433 P CB 0.305 32.004 31.700 -0.001 0.000 0.783 434 G N 1.949 110.752 108.800 0.005 0.000 2.225 434 G HA2 -0.255 3.711 3.960 0.011 0.000 0.254 434 G HA3 -0.255 3.711 3.960 0.011 0.000 0.254 434 G C 0.021 174.932 174.900 0.019 0.000 0.988 434 G CA -0.227 44.876 45.100 0.005 0.000 0.625 434 G HN 0.569 nan 8.290 nan 0.000 0.527 435 E N 0.736 120.966 120.200 0.050 0.000 2.313 435 E HA 0.463 4.819 4.350 0.011 0.000 0.276 435 E C 1.150 177.837 176.600 0.144 0.000 1.031 435 E CA 0.480 56.944 56.400 0.106 0.000 0.857 435 E CB 0.712 30.493 29.700 0.136 0.000 1.040 435 E HN 0.413 nan 8.360 nan 0.000 0.408 436 T N -0.352 114.269 114.554 0.112 0.000 3.111 436 T HA 0.058 4.415 4.350 0.011 0.000 0.284 436 T C -0.063 174.691 174.700 0.090 0.000 0.983 436 T CA -0.538 61.569 62.100 0.012 0.000 0.900 436 T CB 0.110 68.958 68.868 -0.033 0.000 1.132 436 T HN 0.521 nan 8.240 nan 0.000 0.531 437 Q N 0.212 120.162 119.800 0.250 0.000 2.327 437 Q HA 0.611 4.957 4.340 0.011 0.000 0.265 437 Q C -2.031 174.014 176.000 0.075 0.000 0.993 437 Q CA -1.131 54.781 55.803 0.181 0.000 0.885 437 Q CB 1.874 30.646 28.738 0.058 0.000 1.379 437 Q HN -0.114 nan 8.270 nan 0.000 0.408 438 K N 1.883 122.268 120.400 -0.024 0.000 2.482 438 K HA 0.398 4.724 4.320 0.011 0.000 0.251 438 K C -1.440 175.057 176.600 -0.171 0.000 0.936 438 K CA -0.512 55.630 56.287 -0.241 0.000 0.791 438 K CB 2.921 35.046 32.500 -0.625 0.000 1.213 438 K HN 0.797 nan 8.250 nan 0.000 0.428 439 E N 3.460 123.559 120.200 -0.168 0.000 2.204 439 E HA 0.533 4.889 4.350 0.011 0.000 0.276 439 E C -0.607 175.862 176.600 -0.219 0.000 0.974 439 E CA -0.727 55.581 56.400 -0.153 0.000 0.815 439 E CB 1.085 30.721 29.700 -0.106 0.000 1.119 439 E HN 0.554 nan 8.360 nan 0.000 0.393 440 I N -0.030 120.385 120.570 -0.257 0.000 2.934 440 I HA 0.652 4.828 4.170 0.011 0.000 0.306 440 I C -0.943 175.035 176.117 -0.233 0.000 1.110 440 I CA -1.172 59.922 61.300 -0.343 0.000 1.019 440 I CB 2.053 39.625 38.000 -0.713 0.000 1.227 440 I HN 0.256 nan 8.210 nan 0.000 0.434 441 R N 3.205 123.611 120.500 -0.156 0.000 2.670 441 R HA 0.758 5.104 4.340 0.011 0.000 0.289 441 R C -1.498 174.798 176.300 -0.008 0.000 0.965 441 R CA -1.001 55.054 56.100 -0.075 0.000 0.899 441 R CB 2.565 32.840 30.300 -0.041 0.000 1.173 441 R HN 0.601 nan 8.270 nan 0.000 0.456 442 V N 1.162 121.086 119.914 0.016 0.000 2.483 442 V HA 0.413 4.539 4.120 0.011 0.000 0.297 442 V C 0.571 176.704 176.094 0.066 0.000 1.027 442 V CA -1.097 61.244 62.300 0.068 0.000 0.855 442 V CB 1.945 33.848 31.823 0.133 0.000 0.995 442 V HN 0.904 nan 8.190 nan 0.000 0.424 443 G N 4.274 113.107 108.800 0.055 0.000 2.398 443 G HA2 0.476 4.443 3.960 0.011 0.000 0.246 443 G HA3 0.476 4.443 3.960 0.011 0.000 0.246 443 G C -0.773 174.168 174.900 0.069 0.000 1.289 443 G CA -0.052 45.078 45.100 0.050 0.000 0.869 443 G HN 0.478 nan 8.290 nan 0.000 0.543 444 I N 2.115 122.729 120.570 0.072 0.000 2.339 444 I HA 0.278 4.455 4.170 0.011 0.000 0.290 444 I C 0.355 176.507 176.117 0.058 0.000 0.994 444 I CA -0.758 60.597 61.300 0.092 0.000 1.191 444 I CB 1.737 39.802 38.000 0.110 0.000 1.343 444 I HN 0.325 nan 8.210 nan 0.000 0.458 445 I N 5.451 126.050 120.570 0.047 0.000 2.379 445 I HA 0.136 4.313 4.170 0.011 0.000 0.290 445 I C -0.088 176.045 176.117 0.026 0.000 1.063 445 I CA -0.221 61.091 61.300 0.020 0.000 1.351 445 I CB 0.501 38.497 38.000 -0.008 0.000 1.410 445 I HN 0.461 nan 8.210 nan 0.000 0.505 446 D N 6.231 126.644 120.400 0.021 0.000 2.232 446 D HA 0.288 4.934 4.640 0.011 0.000 0.242 446 D C -0.718 175.590 176.300 0.013 0.000 1.093 446 D CA -0.221 53.791 54.000 0.020 0.000 0.845 446 D CB 1.060 41.872 40.800 0.020 0.000 1.124 446 D HN 0.565 nan 8.370 nan 0.000 0.467 447 D N 0.634 121.041 120.400 0.012 0.000 2.727 447 D HA 0.271 4.917 4.640 0.011 0.000 0.264 447 D C -0.234 176.075 176.300 0.015 0.000 1.101 447 D CA -0.532 53.475 54.000 0.012 0.000 1.122 447 D CB 0.383 41.189 40.800 0.011 0.000 1.390 447 D HN 0.102 nan 8.370 nan 0.000 0.606 448 D N -0.825 119.588 120.400 0.022 0.000 2.440 448 D HA 0.133 4.779 4.640 0.011 0.000 0.216 448 D C -0.214 176.117 176.300 0.051 0.000 1.150 448 D CA -0.363 53.655 54.000 0.029 0.000 0.832 448 D CB 0.042 40.858 40.800 0.027 0.000 0.992 448 D HN 0.442 nan 8.370 nan 0.000 0.502 449 I N -1.160 119.443 120.570 0.055 0.000 2.525 449 I HA 0.453 4.629 4.170 0.011 0.000 0.301 449 I C -0.677 175.512 176.117 0.120 0.000 0.992 449 I CA -1.011 60.344 61.300 0.091 0.000 1.162 449 I CB 0.975 39.018 38.000 0.073 0.000 1.332 449 I HN -0.202 nan 8.210 nan 0.000 0.458 450 F N 5.340 125.306 119.950 0.028 0.000 2.529 450 F HA 0.355 4.886 4.527 0.007 0.000 0.365 450 F C -0.012 175.808 175.800 0.034 0.000 1.102 450 F CA 0.650 58.672 58.000 0.035 0.000 1.271 450 F CB 0.535 39.562 39.000 0.046 0.000 1.120 450 F HN 0.655 nan 8.300 nan 0.000 0.579 451 E N 3.054 122.789 120.200 -0.775 0.000 2.445 451 E HA 0.199 4.556 4.350 0.011 0.000 0.279 451 E C -1.301 174.907 176.600 -0.655 0.000 1.018 451 E CA -1.098 54.985 56.400 -0.528 0.000 0.816 451 E CB 1.649 31.215 29.700 -0.223 0.000 1.356 451 E HN 0.578 nan 8.360 nan 0.000 0.462 452 E N 0.823 120.824 120.200 -0.333 0.000 2.391 452 E HA 0.084 4.441 4.350 0.011 0.000 0.255 452 E C -0.833 175.667 176.600 -0.165 0.000 1.187 452 E CA -0.353 55.920 56.400 -0.212 0.000 0.941 452 E CB 0.487 30.127 29.700 -0.100 0.000 1.010 452 E HN 0.259 nan 8.360 nan 0.000 0.458 453 D N 1.911 122.235 120.400 -0.127 0.000 2.350 453 D HA 0.126 4.772 4.640 0.011 0.000 0.249 453 D C -0.176 176.030 176.300 -0.156 0.000 1.119 453 D CA 0.484 54.385 54.000 -0.165 0.000 0.886 453 D CB 0.801 41.469 40.800 -0.220 0.000 1.195 453 D HN 0.283 nan 8.370 nan 0.000 0.437 454 E N 0.655 120.765 120.200 -0.150 0.000 2.428 454 E HA 0.534 4.890 4.350 0.011 0.000 0.259 454 E C -0.488 176.048 176.600 -0.106 0.000 0.930 454 E CA -1.065 55.284 56.400 -0.084 0.000 0.823 454 E CB 1.880 31.575 29.700 -0.008 0.000 1.403 454 E HN 0.556 nan 8.360 nan 0.000 0.415 455 N N -0.309 118.363 118.700 -0.046 0.000 2.484 455 N HA 0.565 5.312 4.740 0.011 0.000 0.269 455 N C -1.386 174.133 175.510 0.014 0.000 1.237 455 N CA -0.801 52.187 53.050 -0.103 0.000 0.838 455 N CB 1.547 39.925 38.487 -0.181 0.000 1.593 455 N HN 0.358 nan 8.380 nan 0.000 0.485 456 F N -0.842 118.995 119.950 -0.188 0.000 2.640 456 F HA 0.762 5.295 4.527 0.009 0.000 0.324 456 F C -1.742 173.914 175.800 -0.241 0.000 1.077 456 F CA -1.208 56.656 58.000 -0.227 0.000 0.965 456 F CB 1.190 39.862 39.000 -0.546 0.000 1.351 456 F HN 0.241 nan 8.300 nan 0.000 0.487 457 L N 1.721 122.924 121.223 -0.032 0.000 2.330 457 L HA 0.844 5.191 4.340 0.011 0.000 0.271 457 L C -1.083 175.681 176.870 -0.176 0.000 1.013 457 L CA -1.447 53.259 54.840 -0.224 0.000 0.816 457 L CB 2.016 43.939 42.059 -0.226 0.000 1.287 457 L HN 0.543 nan 8.230 nan 0.000 0.435 458 V N 0.519 120.243 119.914 -0.316 0.000 2.525 458 V HA 0.405 4.531 4.120 0.011 0.000 0.299 458 V C -0.787 175.297 176.094 -0.017 0.000 1.034 458 V CA -0.680 61.567 62.300 -0.088 0.000 0.863 458 V CB 1.541 33.349 31.823 -0.025 0.000 0.999 458 V HN 0.598 nan 8.190 nan 0.000 0.423 459 H N 4.804 124.075 119.070 0.335 0.000 2.466 459 H HA 0.576 5.139 4.556 0.011 0.000 0.338 459 H C -0.547 174.972 175.328 0.317 0.000 1.091 459 H CA -0.458 55.783 56.048 0.322 0.000 1.207 459 H CB 2.258 32.145 29.762 0.209 0.000 1.466 459 H HN 0.451 nan 8.280 nan 0.000 0.493 460 L N 2.281 123.727 121.223 0.372 0.000 2.375 460 L HA 0.384 4.731 4.340 0.011 0.000 0.271 460 L C 0.522 177.495 176.870 0.173 0.000 1.107 460 L CA -0.246 54.701 54.840 0.179 0.000 0.806 460 L CB 1.247 43.288 42.059 -0.029 0.000 1.146 460 L HN 0.722 nan 8.230 nan 0.000 0.447 461 S N 0.296 116.076 115.700 0.135 0.000 2.636 461 S HA 0.320 4.796 4.470 0.011 0.000 0.266 461 S C -0.528 174.127 174.600 0.091 0.000 1.147 461 S CA -0.921 57.341 58.200 0.104 0.000 0.815 461 S CB 1.175 64.432 63.200 0.094 0.000 1.119 461 S HN 0.664 nan 8.310 nan 0.000 0.470 462 N N -0.333 118.410 118.700 0.072 0.000 2.696 462 N HA -0.137 4.610 4.740 0.011 0.000 0.256 462 N C -0.665 174.897 175.510 0.087 0.000 1.031 462 N CA 0.757 53.846 53.050 0.065 0.000 0.730 462 N CB -1.411 37.109 38.487 0.055 0.000 0.894 462 N HN 0.895 nan 8.380 nan 0.000 0.544 463 V N 1.735 121.699 119.914 0.083 0.000 2.470 463 V HA 0.230 4.356 4.120 0.011 0.000 0.276 463 V C 0.805 176.957 176.094 0.096 0.000 1.040 463 V CA 0.308 62.666 62.300 0.098 0.000 1.008 463 V CB 0.919 32.783 31.823 0.068 0.000 0.990 463 V HN 0.242 nan 8.190 nan 0.000 0.477 464 K N 3.744 124.230 120.400 0.143 0.000 2.426 464 K HA 0.756 5.082 4.320 0.011 0.000 0.251 464 K C -1.499 175.218 176.600 0.195 0.000 0.941 464 K CA -0.867 55.499 56.287 0.132 0.000 0.808 464 K CB 2.782 35.335 32.500 0.088 0.000 1.265 464 K HN 0.344 nan 8.250 nan 0.000 0.432 465 V N 1.050 121.049 119.914 0.142 0.000 2.483 465 V HA 0.283 4.410 4.120 0.011 0.000 0.295 465 V C -0.046 176.145 176.094 0.162 0.000 1.035 465 V CA -0.688 61.700 62.300 0.147 0.000 0.896 465 V CB 1.706 33.577 31.823 0.080 0.000 0.986 465 V HN 0.797 nan 8.190 nan 0.000 0.447 466 S N 2.823 118.647 115.700 0.207 0.000 2.537 466 S HA 0.576 5.052 4.470 0.011 0.000 0.275 466 S C 0.280 174.946 174.600 0.110 0.000 1.272 466 S CA -0.444 57.876 58.200 0.201 0.000 1.050 466 S CB 0.760 64.149 63.200 0.316 0.000 0.961 466 S HN 0.964 nan 8.310 nan 0.000 0.496 467 S N 3.849 119.596 115.700 0.079 0.000 2.748 467 S HA 0.759 5.235 4.470 0.011 0.000 0.299 467 S C -0.845 173.785 174.600 0.051 0.000 1.119 467 S CA -0.919 57.312 58.200 0.053 0.000 0.997 467 S CB 0.786 64.007 63.200 0.034 0.000 1.223 467 S HN 0.786 nan 8.310 nan 0.000 0.541 482 A N 1.271 124.101 122.820 0.016 0.000 3.411 482 A HA 0.012 4.339 4.320 0.011 0.000 0.264 482 A C 1.088 178.679 177.584 0.011 0.000 2.183 482 A CA 0.837 52.882 52.037 0.013 0.000 1.619 482 A CB -0.944 18.062 19.000 0.011 0.000 0.692 482 A HN 0.727 nan 8.150 nan 0.000 0.584 483 L N -1.059 120.171 121.223 0.012 0.000 2.577 483 L HA 0.384 4.731 4.340 0.011 0.000 0.225 483 L C 1.039 177.910 176.870 0.001 0.000 1.053 483 L CA 0.701 55.545 54.840 0.007 0.000 0.866 483 L CB 0.192 42.258 42.059 0.012 0.000 1.132 483 L HN 0.542 nan 8.230 nan 0.000 0.486 484 A N -0.704 122.120 122.820 0.006 0.000 2.427 484 A HA 0.657 4.983 4.320 0.011 0.000 0.298 484 A C -1.221 176.369 177.584 0.011 0.000 1.036 484 A CA -0.464 51.571 52.037 -0.003 0.000 0.701 484 A CB 1.251 20.245 19.000 -0.010 0.000 1.250 484 A HN 0.093 nan 8.150 nan 0.000 0.412 485 C N 1.161 120.468 119.300 0.012 0.000 2.889 485 C HA 0.678 5.144 4.460 0.011 0.000 0.307 485 C C -0.345 174.670 174.990 0.040 0.000 1.251 485 C CA -0.696 58.338 59.018 0.028 0.000 1.593 485 C CB 1.447 29.205 27.740 0.029 0.000 2.104 485 C HN 0.912 nan 8.230 nan 0.000 0.476 486 L N 2.666 123.919 121.223 0.051 0.000 2.360 486 L HA 0.529 4.875 4.340 0.011 0.000 0.276 486 L C 0.740 177.665 176.870 0.092 0.000 1.121 486 L CA 0.971 55.854 54.840 0.071 0.000 0.845 486 L CB 0.194 42.295 42.059 0.070 0.000 1.143 486 L HN 0.909 nan 8.230 nan 0.000 0.452 487 G N 2.403 111.297 108.800 0.156 0.000 2.543 487 G HA2 0.483 4.449 3.960 0.011 0.000 0.267 487 G HA3 0.483 4.449 3.960 0.011 0.000 0.267 487 G C -1.015 173.947 174.900 0.103 0.000 1.406 487 G CA -0.384 44.800 45.100 0.139 0.000 1.048 487 G HN 0.586 nan 8.290 nan 0.000 0.548 488 S N 0.493 116.189 115.700 -0.007 0.000 2.532 488 S HA 0.648 5.125 4.470 0.011 0.000 0.299 488 S C -2.752 171.811 174.600 -0.061 0.000 1.105 488 S CA -1.069 57.135 58.200 0.006 0.000 1.018 488 S CB 1.887 65.072 63.200 -0.025 0.000 1.021 488 S HN 0.468 nan 8.310 nan 0.000 0.483 489 P HA 0.274 nan 4.420 nan 0.000 0.287 489 P C 0.251 177.744 177.300 0.321 0.000 1.294 489 P CA -0.493 62.720 63.100 0.189 0.000 0.776 489 P CB 1.298 33.108 31.700 0.183 0.000 0.889 490 S N 1.158 117.015 115.700 0.262 0.000 2.558 490 S HA 0.075 4.551 4.470 0.011 0.000 0.217 490 S C 0.598 175.450 174.600 0.420 0.000 0.975 490 S CA 0.227 58.587 58.200 0.268 0.000 0.912 490 S CB -0.380 62.932 63.200 0.186 0.000 0.776 490 S HN 0.445 nan 8.310 nan 0.000 0.526 491 T N 2.003 116.803 114.554 0.411 0.000 2.848 491 T HA 0.759 5.115 4.350 0.011 0.000 0.285 491 T C -0.553 174.215 174.700 0.114 0.000 0.995 491 T CA -0.424 61.870 62.100 0.323 0.000 0.970 491 T CB 1.682 70.702 68.868 0.254 0.000 0.976 491 T HN 0.417 nan 8.240 nan 0.000 0.441 492 A N 2.082 124.764 122.820 -0.229 0.000 2.330 492 A HA 0.883 5.210 4.320 0.011 0.000 0.329 492 A C 0.110 177.468 177.584 -0.376 0.000 1.135 492 A CA -0.738 51.033 52.037 -0.443 0.000 0.817 492 A CB 1.563 19.965 19.000 -0.998 0.000 1.269 492 A HN 0.683 nan 8.150 nan 0.000 0.469 493 T N 0.094 114.461 114.554 -0.312 0.000 2.888 493 T HA 0.583 4.939 4.350 0.011 0.000 0.284 493 T C -1.250 173.202 174.700 -0.414 0.000 1.017 493 T CA -0.361 61.530 62.100 -0.349 0.000 1.022 493 T CB 0.824 69.547 68.868 -0.241 0.000 1.013 493 T HN 0.689 nan 8.240 nan 0.000 0.465 494 V N 4.722 124.238 119.914 -0.663 0.000 2.376 494 V HA 0.386 4.513 4.120 0.011 0.000 0.287 494 V C 0.311 176.085 176.094 -0.533 0.000 1.015 494 V CA -0.825 61.058 62.300 -0.695 0.000 0.834 494 V CB 1.596 32.625 31.823 -1.324 0.000 1.001 494 V HN 1.040 nan 8.190 nan 0.000 0.428 495 T N 6.612 120.967 114.554 -0.332 0.000 2.780 495 T HA 0.558 4.914 4.350 0.011 0.000 0.294 495 T C -0.001 174.508 174.700 -0.318 0.000 0.949 495 T CA 0.127 62.008 62.100 -0.363 0.000 1.074 495 T CB 0.448 69.042 68.868 -0.456 0.000 0.910 495 T HN 0.409 nan 8.240 nan 0.000 0.501 496 I N 4.230 124.636 120.570 -0.273 0.000 2.330 496 I HA 0.315 4.491 4.170 0.011 0.000 0.286 496 I C -0.523 175.478 176.117 -0.194 0.000 1.025 496 I CA -0.681 60.554 61.300 -0.109 0.000 1.197 496 I CB 0.543 38.569 38.000 0.043 0.000 1.358 496 I HN 0.530 nan 8.210 nan 0.000 0.467 497 F N 3.983 123.931 119.950 -0.004 0.000 2.438 497 F HA 0.136 4.669 4.527 0.010 0.000 0.356 497 F C 0.901 176.686 175.800 -0.025 0.000 1.099 497 F CA -0.308 57.682 58.000 -0.018 0.000 1.185 497 F CB 0.301 39.294 39.000 -0.012 0.000 1.115 497 F HN 0.449 nan 8.300 nan 0.000 0.526 498 D N 2.336 122.790 120.400 0.089 0.000 2.399 498 D HA 0.029 4.675 4.640 0.011 0.000 0.241 498 D C 0.024 176.349 176.300 0.041 0.000 1.133 498 D CA -0.058 53.948 54.000 0.009 0.000 0.890 498 D CB 0.711 41.434 40.800 -0.128 0.000 1.201 498 D HN 0.562 nan 8.370 nan 0.000 0.432 499 D N 1.712 122.121 120.400 0.014 0.000 2.696 499 D HA 0.157 4.804 4.640 0.011 0.000 0.269 499 D C -0.875 175.384 176.300 -0.068 0.000 1.319 499 D CA -0.510 53.486 54.000 -0.007 0.000 0.826 499 D CB -0.026 40.772 40.800 -0.004 0.000 1.086 499 D HN 0.152 nan 8.370 nan 0.000 0.481 500 D N -0.534 119.853 120.400 -0.021 0.000 2.423 500 D HA 0.261 4.907 4.640 0.011 0.000 0.235 500 D C 0.601 177.012 176.300 0.186 0.000 1.011 500 D CA -0.581 53.414 54.000 -0.008 0.000 0.963 500 D CB 1.709 42.553 40.800 0.072 0.000 1.349 500 D HN 0.067 nan 8.370 nan 0.000 0.508 501 H N 0.295 119.501 119.070 0.225 0.000 2.334 501 H HA 0.446 5.008 4.556 0.010 0.000 0.315 501 H C 0.657 175.989 175.328 0.006 0.000 1.056 501 H CA 0.698 56.838 56.048 0.153 0.000 1.418 501 H CB 0.471 30.270 29.762 0.062 0.000 1.464 501 H HN 0.612 nan 8.280 nan 0.000 0.587 502 A N 0.000 122.889 122.820 0.115 0.000 2.254 502 A HA 0.000 4.326 4.320 0.011 0.000 0.244 502 A CA 0.000 51.971 52.037 -0.109 0.000 0.836 502 A CB 0.000 18.648 19.000 -0.586 0.000 0.831 502 A HN 0.000 nan 8.150 nan 0.000 0.486