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 1ere_1_D DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEXXXX XXFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLYDLLLEML DAHR 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.621 174.600 0.035 0.000 1.055 305 S CA 0.000 58.220 58.200 0.034 0.000 1.107 305 S CB 0.000 63.276 63.200 0.127 0.000 0.593 306 L N 4.533 125.768 121.223 0.021 0.000 1.978 306 L HA 0.108 4.448 4.340 -0.000 0.000 0.218 306 L C 3.112 179.992 176.870 0.016 0.000 1.075 306 L CA 3.387 58.234 54.840 0.012 0.000 0.767 306 L CB -2.613 39.449 42.059 0.005 0.000 0.890 306 L HN 1.555 nan 8.230 nan 0.000 0.434 307 A N -0.253 122.584 122.820 0.029 0.000 1.893 307 A HA -0.297 4.023 4.320 -0.000 0.000 0.222 307 A C 2.262 179.852 177.584 0.010 0.000 1.309 307 A CA 2.315 54.363 52.037 0.019 0.000 0.681 307 A CB -1.057 17.964 19.000 0.034 0.000 0.842 307 A HN 0.774 nan 8.150 nan 0.000 0.468 308 L N -0.325 120.916 121.223 0.029 0.000 2.633 308 L HA -0.079 4.261 4.340 -0.000 0.000 0.235 308 L C 1.921 178.795 176.870 0.007 0.000 1.163 308 L CA 1.036 55.887 54.840 0.018 0.000 0.859 308 L CB -0.387 41.696 42.059 0.041 0.000 0.973 308 L HN 0.422 nan 8.230 nan 0.000 0.451 309 S N -0.946 114.755 115.700 0.002 0.000 2.564 309 S HA 0.213 4.683 4.470 -0.000 0.000 0.231 309 S C 0.738 175.329 174.600 -0.015 0.000 1.067 309 S CA -0.431 57.766 58.200 -0.005 0.000 0.908 309 S CB 0.203 63.402 63.200 -0.003 0.000 0.809 309 S HN 0.101 nan 8.310 nan 0.000 0.491 310 L N 2.954 124.167 121.223 -0.017 0.000 2.492 310 L HA 0.203 4.543 4.340 -0.000 0.000 0.280 310 L C 0.992 177.837 176.870 -0.041 0.000 1.240 310 L CA -0.064 54.760 54.840 -0.026 0.000 0.831 310 L CB -0.441 41.604 42.059 -0.024 0.000 1.100 310 L HN 0.134 nan 8.230 nan 0.000 0.505 311 T N -1.458 113.062 114.554 -0.056 0.000 2.918 311 T HA 0.548 4.897 4.350 -0.000 0.000 0.283 311 T C 1.178 175.801 174.700 -0.128 0.000 1.001 311 T CA -0.364 61.680 62.100 -0.093 0.000 1.041 311 T CB 1.563 70.376 68.868 -0.092 0.000 1.028 311 T HN 0.672 nan 8.240 nan 0.000 0.511 312 A N 1.501 124.193 122.820 -0.214 0.000 1.940 312 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 312 A C 2.056 179.549 177.584 -0.153 0.000 1.190 312 A CA 2.141 54.042 52.037 -0.227 0.000 0.647 312 A CB -1.129 17.616 19.000 -0.424 0.000 0.821 312 A HN 0.960 nan 8.150 nan 0.000 0.457 313 D N -0.611 119.678 120.400 -0.184 0.000 2.117 313 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 313 D C 2.260 178.548 176.300 -0.019 0.000 0.987 313 D CA 1.683 55.660 54.000 -0.039 0.000 0.829 313 D CB -0.345 40.449 40.800 -0.011 0.000 0.961 313 D HN 0.727 nan 8.370 nan 0.000 0.460 314 Q N -0.067 119.712 119.800 -0.035 0.000 2.079 314 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 314 Q C 2.163 178.153 176.000 -0.017 0.000 0.974 314 Q CA 0.864 56.655 55.803 -0.020 0.000 0.840 314 Q CB -0.177 28.547 28.738 -0.023 0.000 0.898 314 Q HN 0.168 nan 8.270 nan 0.000 0.430 315 M N 0.979 120.563 119.600 -0.026 0.000 2.082 315 M HA -0.193 4.287 4.480 -0.000 0.000 0.258 315 M C 2.085 178.378 176.300 -0.011 0.000 1.071 315 M CA 1.594 56.881 55.300 -0.022 0.000 1.103 315 M CB -0.457 32.126 32.600 -0.028 0.000 1.307 315 M HN 0.030 nan 8.290 nan 0.000 0.409 316 V N 0.179 120.093 119.914 -0.000 0.000 2.282 316 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 316 V C 2.335 178.436 176.094 0.011 0.000 1.057 316 V CA 2.297 64.603 62.300 0.010 0.000 1.032 316 V CB -1.454 30.390 31.823 0.034 0.000 0.645 316 V HN 0.716 nan 8.190 nan 0.000 0.447 317 S N 0.831 116.540 115.700 0.014 0.000 2.371 317 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 317 S C 2.210 176.820 174.600 0.016 0.000 1.029 317 S CA 1.130 59.341 58.200 0.018 0.000 0.978 317 S CB -0.673 62.537 63.200 0.017 0.000 0.833 317 S HN 0.624 nan 8.310 nan 0.000 0.466 318 A N 2.298 125.121 122.820 0.005 0.000 1.892 318 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 318 A C 2.263 179.851 177.584 0.006 0.000 1.188 318 A CA 1.538 53.575 52.037 -0.000 0.000 0.631 318 A CB -0.958 18.033 19.000 -0.015 0.000 0.822 318 A HN 0.481 nan 8.150 nan 0.000 0.447 319 L N -1.001 120.225 121.223 0.006 0.000 2.027 319 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 319 L C 2.603 179.507 176.870 0.057 0.000 1.074 319 L CA 0.997 55.854 54.840 0.027 0.000 0.745 319 L CB -0.508 41.553 42.059 0.003 0.000 0.898 319 L HN 0.372 nan 8.230 nan 0.000 0.433 320 L N -0.378 120.866 121.223 0.036 0.000 2.127 320 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 320 L C 2.097 179.006 176.870 0.064 0.000 1.089 320 L CA 1.091 55.959 54.840 0.046 0.000 0.757 320 L CB -0.398 41.684 42.059 0.038 0.000 0.899 320 L HN 0.299 nan 8.230 nan 0.000 0.434 321 D N -0.306 120.129 120.400 0.058 0.000 2.149 321 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 321 D C 2.127 178.481 176.300 0.090 0.000 0.972 321 D CA 1.201 55.238 54.000 0.062 0.000 0.835 321 D CB 0.120 40.944 40.800 0.042 0.000 0.966 321 D HN 0.255 nan 8.370 nan 0.000 0.476 322 A N 0.741 123.628 122.820 0.112 0.000 2.172 322 A HA -0.088 4.231 4.320 -0.000 0.000 0.216 322 A C 0.896 178.673 177.584 0.322 0.000 1.154 322 A CA 0.413 52.560 52.037 0.183 0.000 0.701 322 A CB -0.215 18.847 19.000 0.104 0.000 0.789 322 A HN 0.018 nan 8.150 nan 0.000 0.465 323 E N 1.255 121.588 120.200 0.221 0.000 2.568 323 E HA 0.041 4.391 4.350 -0.000 0.000 0.262 323 E C -2.058 174.614 176.600 0.120 0.000 0.961 323 E CA -0.660 55.821 56.400 0.134 0.000 0.945 323 E CB 0.249 30.002 29.700 0.088 0.000 0.924 323 E HN 0.388 nan 8.360 nan 0.000 0.467 324 P HA 0.276 nan 4.420 nan 0.000 0.276 324 P C -2.376 174.942 177.300 0.030 0.000 1.261 324 P CA -1.216 61.937 63.100 0.089 0.000 0.800 324 P CB -0.293 31.445 31.700 0.064 0.000 1.066 325 P HA 0.191 nan 4.420 nan 0.000 0.276 325 P C -0.281 176.936 177.300 -0.139 0.000 1.244 325 P CA -0.234 62.838 63.100 -0.047 0.000 0.801 325 P CB 0.357 32.030 31.700 -0.045 0.000 1.006 326 I N 0.115 120.596 120.570 -0.148 0.000 2.342 326 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 326 I C 0.047 175.966 176.117 -0.330 0.000 1.010 326 I CA -0.836 60.328 61.300 -0.227 0.000 1.308 326 I CB -0.387 37.462 38.000 -0.251 0.000 1.400 326 I HN 0.206 nan 8.210 nan 0.000 0.488 327 L N 5.764 126.801 121.223 -0.311 0.000 2.454 327 L HA 0.409 4.748 4.340 -0.000 0.000 0.256 327 L C -0.644 175.996 176.870 -0.384 0.000 1.136 327 L CA -0.641 54.042 54.840 -0.263 0.000 0.804 327 L CB 0.426 42.382 42.059 -0.172 0.000 1.181 327 L HN 0.458 nan 8.230 nan 0.000 0.469 328 Y N -0.603 119.683 120.300 -0.024 0.000 2.468 328 Y HA 0.232 4.781 4.550 -0.000 0.000 0.342 328 Y C 0.527 176.432 175.900 0.008 0.000 1.021 328 Y CA -0.357 57.741 58.100 -0.002 0.000 1.079 328 Y CB 2.090 40.551 38.460 0.001 0.000 1.226 328 Y HN 0.493 nan 8.280 nan 0.000 0.460 329 S N 2.838 118.645 115.700 0.179 0.000 2.564 329 S HA 0.072 4.542 4.470 -0.000 0.000 0.278 329 S C 0.108 174.777 174.600 0.115 0.000 1.333 329 S CA -0.855 57.416 58.200 0.117 0.000 1.048 329 S CB 0.302 63.570 63.200 0.114 0.000 0.900 329 S HN 0.749 nan 8.310 nan 0.000 0.505 338 S N 0.872 116.699 115.700 0.212 0.000 2.588 338 S HA 0.497 4.967 4.470 -0.000 0.000 0.275 338 S C 0.763 175.386 174.600 0.040 0.000 1.130 338 S CA -0.444 57.811 58.200 0.093 0.000 0.855 338 S CB 2.557 65.798 63.200 0.068 0.000 1.116 338 S HN 0.740 nan 8.310 nan 0.000 0.472 339 E N 1.757 121.960 120.200 0.006 0.000 2.095 339 E HA -0.309 4.041 4.350 -0.000 0.000 0.212 339 E C 1.998 178.593 176.600 -0.009 0.000 1.044 339 E CA 2.234 58.622 56.400 -0.019 0.000 0.857 339 E CB -0.742 28.946 29.700 -0.020 0.000 0.764 339 E HN 0.806 nan 8.360 nan 0.000 0.462 340 A N 0.592 123.414 122.820 0.004 0.000 1.883 340 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 340 A C 2.484 180.087 177.584 0.032 0.000 1.186 340 A CA 2.646 54.689 52.037 0.009 0.000 0.624 340 A CB -1.171 17.834 19.000 0.007 0.000 0.822 340 A HN 0.508 nan 8.150 nan 0.000 0.444 341 S N -0.904 114.833 115.700 0.061 0.000 2.368 341 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 341 S C 2.143 176.808 174.600 0.108 0.000 1.030 341 S CA 1.860 60.126 58.200 0.109 0.000 0.999 341 S CB -0.454 62.845 63.200 0.165 0.000 0.844 341 S HN 0.536 nan 8.310 nan 0.000 0.459 342 M N 0.143 119.761 119.600 0.031 0.000 2.099 342 M HA 0.020 4.499 4.480 -0.000 0.000 0.262 342 M C 2.185 178.426 176.300 -0.098 0.000 1.067 342 M CA 1.475 56.688 55.300 -0.144 0.000 1.124 342 M CB -0.193 32.197 32.600 -0.351 0.000 1.353 342 M HN 0.293 nan 8.290 nan 0.000 0.410 343 M N -0.016 119.558 119.600 -0.043 0.000 2.108 343 M HA -0.125 4.354 4.480 -0.000 0.000 0.261 343 M C 2.254 178.579 176.300 0.043 0.000 1.066 343 M CA 1.860 57.163 55.300 0.004 0.000 1.107 343 M CB -2.056 30.559 32.600 0.024 0.000 1.356 343 M HN 0.484 nan 8.290 nan 0.000 0.406 344 G N 0.333 109.168 108.800 0.059 0.000 2.459 344 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 344 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 344 G C 1.625 176.597 174.900 0.119 0.000 1.183 344 G CA 0.850 46.020 45.100 0.118 0.000 0.776 344 G HN 0.393 nan 8.290 nan 0.000 0.552 345 L N 0.099 121.361 121.223 0.065 0.000 1.989 345 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 345 L C 2.975 179.828 176.870 -0.027 0.000 1.071 345 L CA 0.963 55.824 54.840 0.035 0.000 0.749 345 L CB -0.524 41.547 42.059 0.020 0.000 0.890 345 L HN 0.169 nan 8.230 nan 0.000 0.431 346 L N -1.169 119.992 121.223 -0.103 0.000 1.990 346 L HA -0.296 4.044 4.340 -0.000 0.000 0.213 346 L C 2.666 179.528 176.870 -0.014 0.000 1.072 346 L CA 1.998 56.743 54.840 -0.158 0.000 0.755 346 L CB -0.878 41.041 42.059 -0.234 0.000 0.889 346 L HN 0.317 nan 8.230 nan 0.000 0.432 347 T N -0.589 113.997 114.554 0.053 0.000 2.746 347 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 347 T C 1.772 176.473 174.700 0.002 0.000 1.039 347 T CA 1.625 63.800 62.100 0.125 0.000 1.142 347 T CB -0.269 68.730 68.868 0.219 0.000 0.866 347 T HN 0.372 nan 8.240 nan 0.000 0.444 348 N N 0.697 119.355 118.700 -0.070 0.000 2.106 348 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 348 N C 2.098 177.444 175.510 -0.273 0.000 1.029 348 N CA 1.143 53.932 53.050 -0.435 0.000 0.848 348 N CB -0.285 38.125 38.487 -0.130 0.000 1.007 348 N HN 0.283 nan 8.380 nan 0.000 0.423 349 L N 1.637 122.800 121.223 -0.100 0.000 2.012 349 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 349 L C 2.473 179.330 176.870 -0.022 0.000 1.073 349 L CA 2.005 56.821 54.840 -0.040 0.000 0.748 349 L CB -1.046 41.021 42.059 0.014 0.000 0.891 349 L HN 0.224 nan 8.230 nan 0.000 0.431 350 A N -0.583 122.245 122.820 0.013 0.000 1.865 350 A HA -0.339 3.981 4.320 -0.000 0.000 0.217 350 A C 2.127 179.715 177.584 0.006 0.000 1.191 350 A CA 2.114 54.196 52.037 0.075 0.000 0.623 350 A CB -1.299 17.799 19.000 0.162 0.000 0.826 350 A HN 0.606 nan 8.150 nan 0.000 0.444 351 D N -1.117 119.220 120.400 -0.106 0.000 2.158 351 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 351 D C 2.183 178.426 176.300 -0.095 0.000 0.995 351 D CA 1.598 55.504 54.000 -0.157 0.000 0.846 351 D CB -0.058 40.518 40.800 -0.374 0.000 0.941 351 D HN 0.418 nan 8.370 nan 0.000 0.456 352 R N -0.096 120.353 120.500 -0.085 0.000 2.073 352 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 352 R C 2.243 178.607 176.300 0.107 0.000 1.120 352 R CA 1.141 57.245 56.100 0.006 0.000 0.967 352 R CB -0.185 30.102 30.300 -0.021 0.000 0.862 352 R HN 0.436 nan 8.270 nan 0.000 0.436 353 E N 0.825 121.061 120.200 0.061 0.000 2.204 353 E HA -0.157 4.192 4.350 -0.000 0.000 0.195 353 E C 2.051 178.735 176.600 0.139 0.000 0.990 353 E CA 0.693 57.146 56.400 0.088 0.000 0.821 353 E CB -0.106 29.622 29.700 0.046 0.000 0.750 353 E HN 0.277 nan 8.360 nan 0.000 0.477 354 L N 0.614 121.896 121.223 0.099 0.000 2.083 354 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 354 L C 2.432 179.348 176.870 0.077 0.000 1.083 354 L CA 0.795 55.683 54.840 0.080 0.000 0.752 354 L CB -0.314 41.741 42.059 -0.007 0.000 0.899 354 L HN 0.038 nan 8.230 nan 0.000 0.433 355 V N -0.854 119.103 119.914 0.071 0.000 2.261 355 V HA -0.336 3.783 4.120 -0.000 0.000 0.246 355 V C 2.466 178.534 176.094 -0.044 0.000 1.047 355 V CA 1.826 64.124 62.300 -0.004 0.000 1.015 355 V CB -0.817 30.982 31.823 -0.040 0.000 0.642 355 V HN 0.475 nan 8.190 nan 0.000 0.446 356 H N -0.926 118.168 119.070 0.040 0.000 2.352 356 H HA -0.224 4.332 4.556 -0.000 0.000 0.299 356 H C 2.321 177.712 175.328 0.105 0.000 1.097 356 H CA 2.197 58.280 56.048 0.059 0.000 1.311 356 H CB -0.204 29.578 29.762 0.032 0.000 1.377 356 H HN 0.364 nan 8.280 nan 0.000 0.504 357 M N 0.731 120.455 119.600 0.206 0.000 2.073 357 M HA -0.197 4.283 4.480 -0.000 0.000 0.258 357 M C 2.269 178.738 176.300 0.281 0.000 1.070 357 M CA 1.661 57.098 55.300 0.227 0.000 1.103 357 M CB -0.168 32.541 32.600 0.181 0.000 1.321 357 M HN 0.135 nan 8.290 nan 0.000 0.405 358 I N 0.401 121.064 120.570 0.155 0.000 2.163 358 I HA -0.381 3.789 4.170 -0.000 0.000 0.243 358 I C 2.130 178.283 176.117 0.060 0.000 1.085 358 I CA 1.332 62.688 61.300 0.093 0.000 1.347 358 I CB -0.903 37.129 38.000 0.054 0.000 1.044 358 I HN 0.431 nan 8.210 nan 0.000 0.408 359 N N 0.211 118.949 118.700 0.064 0.000 2.043 359 N HA -0.259 4.481 4.740 -0.000 0.000 0.193 359 N C 1.583 177.130 175.510 0.062 0.000 1.037 359 N CA 1.740 54.816 53.050 0.043 0.000 0.851 359 N CB -0.561 37.943 38.487 0.028 0.000 1.027 359 N HN 0.515 nan 8.380 nan 0.000 0.422 360 W N 2.296 123.563 121.300 -0.055 0.000 2.321 360 W HA -0.153 4.507 4.660 -0.000 0.000 0.306 360 W C 2.357 178.780 176.519 -0.161 0.000 1.217 360 W CA 2.305 59.605 57.345 -0.076 0.000 1.257 360 W CB -0.546 28.881 29.460 -0.054 0.000 1.145 360 W HN 0.090 nan 8.180 nan 0.000 0.509 361 A N 0.964 123.509 122.820 -0.459 0.000 1.908 361 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 361 A C 2.018 179.036 177.584 -0.944 0.000 1.181 361 A CA 2.053 53.424 52.037 -1.109 0.000 0.627 361 A CB -0.808 17.664 19.000 -0.881 0.000 0.818 361 A HN 0.243 nan 8.150 nan 0.000 0.445 362 K N -0.272 119.899 120.400 -0.382 0.000 2.281 362 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 362 K C 1.481 178.006 176.600 -0.126 0.000 1.046 362 K CA 0.935 57.169 56.287 -0.089 0.000 0.938 362 K CB -0.188 32.307 32.500 -0.009 0.000 0.737 362 K HN 0.555 nan 8.250 nan 0.000 0.458 363 R N 0.395 120.741 120.500 -0.255 0.000 2.334 363 R HA 0.135 4.474 4.340 -0.000 0.000 0.216 363 R C 0.374 176.509 176.300 -0.275 0.000 0.905 363 R CA -0.049 55.929 56.100 -0.204 0.000 1.064 363 R CB -0.236 29.968 30.300 -0.160 0.000 1.046 363 R HN -0.137 nan 8.270 nan 0.000 0.508 364 V N 5.019 124.669 119.914 -0.441 0.000 2.439 364 V HA 0.117 4.237 4.120 -0.000 0.000 0.271 364 V C -2.024 173.991 176.094 -0.132 0.000 1.040 364 V CA -1.571 60.506 62.300 -0.372 0.000 1.002 364 V CB 0.792 32.261 31.823 -0.591 0.000 1.000 364 V HN -0.012 nan 8.190 nan 0.000 0.477 365 P HA 0.070 nan 4.420 nan 0.000 0.259 365 P C 1.050 178.363 177.300 0.022 0.000 1.163 365 P CA 1.770 64.858 63.100 -0.020 0.000 0.760 365 P CB 0.272 31.957 31.700 -0.025 0.000 0.762 366 G N 2.653 111.501 108.800 0.080 0.000 2.284 366 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.230 366 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.230 366 G C 0.919 175.942 174.900 0.205 0.000 1.021 366 G CA 0.198 45.401 45.100 0.172 0.000 0.619 366 G HN 0.477 nan 8.290 nan 0.000 0.510 367 F N 1.751 121.693 119.950 -0.013 0.000 2.043 367 F HA -0.036 4.491 4.527 -0.000 0.000 0.297 367 F C 2.718 178.509 175.800 -0.014 0.000 1.121 367 F CA 2.734 60.715 58.000 -0.032 0.000 1.199 367 F CB -0.572 38.352 39.000 -0.127 0.000 0.968 367 F HN 0.118 nan 8.300 nan 0.000 0.478 368 V N 0.408 120.354 119.914 0.053 0.000 2.720 368 V HA -0.266 3.854 4.120 -0.000 0.000 0.256 368 V C 1.461 177.486 176.094 -0.115 0.000 1.082 368 V CA 2.075 64.353 62.300 -0.037 0.000 1.101 368 V CB -0.738 31.107 31.823 0.037 0.000 0.693 368 V HN 0.334 nan 8.190 nan 0.000 0.479 369 D N -0.313 120.027 120.400 -0.101 0.000 2.371 369 D HA 0.062 4.702 4.640 -0.000 0.000 0.221 369 D C 0.727 176.884 176.300 -0.238 0.000 0.986 369 D CA 0.414 54.305 54.000 -0.182 0.000 0.899 369 D CB 0.073 40.701 40.800 -0.286 0.000 0.902 369 D HN 0.355 nan 8.370 nan 0.000 0.530 370 L N 0.753 121.827 121.223 -0.248 0.000 2.416 370 L HA 0.196 4.535 4.340 -0.000 0.000 0.262 370 L C 1.092 177.805 176.870 -0.261 0.000 1.093 370 L CA -0.745 53.931 54.840 -0.272 0.000 0.801 370 L CB 0.903 42.769 42.059 -0.322 0.000 1.191 370 L HN -0.081 nan 8.230 nan 0.000 0.459 371 T N -1.599 112.813 114.554 -0.237 0.000 2.903 371 T HA 0.125 4.475 4.350 -0.000 0.000 0.314 371 T C 1.406 176.006 174.700 -0.167 0.000 1.078 371 T CA -0.545 61.454 62.100 -0.168 0.000 1.114 371 T CB 0.612 69.408 68.868 -0.118 0.000 0.987 371 T HN 0.452 nan 8.240 nan 0.000 0.548 372 L N 0.809 121.938 121.223 -0.156 0.000 2.051 372 L HA -0.210 4.130 4.340 -0.000 0.000 0.214 372 L C 2.737 179.470 176.870 -0.227 0.000 1.076 372 L CA 1.930 56.646 54.840 -0.207 0.000 0.758 372 L CB -0.799 41.116 42.059 -0.240 0.000 0.890 372 L HN 0.835 nan 8.230 nan 0.000 0.433 373 H N -0.892 118.129 119.070 -0.082 0.000 2.389 373 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 373 H C 1.941 177.258 175.328 -0.018 0.000 1.081 373 H CA 1.328 57.328 56.048 -0.080 0.000 1.345 373 H CB 0.063 29.817 29.762 -0.014 0.000 1.393 373 H HN 0.276 nan 8.280 nan 0.000 0.520 374 D N 0.372 120.836 120.400 0.105 0.000 2.178 374 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 374 D C 1.974 178.337 176.300 0.105 0.000 0.980 374 D CA 0.881 54.968 54.000 0.145 0.000 0.842 374 D CB -0.142 40.476 40.800 -0.305 0.000 0.948 374 D HN 0.523 nan 8.370 nan 0.000 0.472 375 Q N 0.249 119.977 119.800 -0.120 0.000 2.020 375 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 375 Q C 2.441 178.540 176.000 0.165 0.000 0.982 375 Q CA 1.161 56.864 55.803 -0.167 0.000 0.838 375 Q CB -0.132 28.420 28.738 -0.310 0.000 0.899 375 Q HN 0.165 nan 8.270 nan 0.000 0.423 376 V N 0.645 120.587 119.914 0.047 0.000 2.282 376 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 376 V C 1.832 177.969 176.094 0.070 0.000 1.057 376 V CA 2.409 64.723 62.300 0.024 0.000 1.032 376 V CB -1.000 30.756 31.823 -0.112 0.000 0.645 376 V HN 0.407 nan 8.190 nan 0.000 0.447 377 H N -0.047 119.144 119.070 0.202 0.000 2.267 377 H HA -0.139 4.417 4.556 -0.000 0.000 0.297 377 H C 2.274 177.735 175.328 0.221 0.000 1.080 377 H CA 2.065 58.238 56.048 0.209 0.000 1.278 377 H CB -0.319 29.595 29.762 0.254 0.000 1.365 377 H HN 0.260 nan 8.280 nan 0.000 0.489 378 L N 0.132 121.587 121.223 0.387 0.000 2.043 378 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 378 L C 2.431 179.502 176.870 0.334 0.000 1.075 378 L CA 1.015 56.052 54.840 0.328 0.000 0.752 378 L CB -0.599 41.699 42.059 0.398 0.000 0.891 378 L HN 0.283 nan 8.230 nan 0.000 0.432 379 L N -0.268 121.170 121.223 0.357 0.000 1.976 379 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 379 L C 2.685 179.777 176.870 0.369 0.000 1.071 379 L CA 1.529 56.565 54.840 0.326 0.000 0.746 379 L CB -0.433 41.789 42.059 0.272 0.000 0.890 379 L HN 0.279 nan 8.230 nan 0.000 0.432 380 E N -1.086 119.306 120.200 0.320 0.000 2.097 380 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 380 E C 2.279 179.212 176.600 0.556 0.000 1.000 380 E CA 1.651 58.288 56.400 0.396 0.000 0.804 380 E CB -0.282 29.573 29.700 0.259 0.000 0.740 380 E HN 0.534 nan 8.360 nan 0.000 0.454 381 C N 0.107 119.625 119.300 0.364 0.000 2.453 381 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 381 C C 2.598 177.791 174.990 0.339 0.000 1.262 381 C CA 1.178 60.376 59.018 0.300 0.000 1.718 381 C CB -0.583 27.247 27.740 0.150 0.000 2.031 381 C HN 0.509 nan 8.230 nan 0.000 0.480 382 A N 0.547 123.534 122.820 0.279 0.000 2.308 382 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 382 A C 1.750 179.412 177.584 0.130 0.000 1.216 382 A CA 0.217 52.353 52.037 0.166 0.000 0.864 382 A CB -0.719 18.386 19.000 0.175 0.000 0.902 382 A HN 0.874 nan 8.150 nan 0.000 0.499 383 W N -0.344 121.040 121.300 0.140 0.000 2.290 383 W HA -0.307 4.353 4.660 -0.000 0.000 0.328 383 W C 1.150 177.697 176.519 0.047 0.000 1.272 383 W CA 1.600 59.002 57.345 0.095 0.000 1.262 383 W CB -1.250 28.273 29.460 0.104 0.000 1.151 383 W HN 0.313 nan 8.180 nan 0.000 0.473 384 L N 1.923 122.501 121.223 -1.076 0.000 2.141 384 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 384 L C 2.628 179.252 176.870 -0.409 0.000 1.094 384 L CA 2.150 56.404 54.840 -0.976 0.000 0.763 384 L CB -1.013 40.123 42.059 -1.538 0.000 0.908 384 L HN 0.062 nan 8.230 nan 0.000 0.437 385 E N -0.569 119.459 120.200 -0.287 0.000 2.051 385 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 385 E C 2.160 178.719 176.600 -0.068 0.000 0.991 385 E CA 1.451 57.770 56.400 -0.135 0.000 0.799 385 E CB -0.075 29.584 29.700 -0.069 0.000 0.748 385 E HN 0.391 nan 8.360 nan 0.000 0.449 386 I N 1.115 121.662 120.570 -0.039 0.000 2.163 386 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 386 I C 2.477 178.568 176.117 -0.043 0.000 1.085 386 I CA 1.408 62.681 61.300 -0.044 0.000 1.347 386 I CB -1.303 36.668 38.000 -0.048 0.000 1.044 386 I HN 0.194 nan 8.210 nan 0.000 0.408 387 L N -0.231 120.985 121.223 -0.013 0.000 2.012 387 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 387 L C 2.793 179.656 176.870 -0.012 0.000 1.073 387 L CA 1.445 56.293 54.840 0.014 0.000 0.748 387 L CB -0.433 41.672 42.059 0.076 0.000 0.891 387 L HN 0.215 nan 8.230 nan 0.000 0.431 388 M N -0.857 118.714 119.600 -0.048 0.000 2.175 388 M HA -0.229 4.251 4.480 -0.000 0.000 0.264 388 M C 2.390 178.691 176.300 0.001 0.000 1.063 388 M CA 1.786 57.051 55.300 -0.057 0.000 1.119 388 M CB -0.472 32.071 32.600 -0.096 0.000 1.377 388 M HN 0.249 nan 8.290 nan 0.000 0.415 389 I N 0.659 121.270 120.570 0.068 0.000 2.394 389 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 389 I C 2.263 178.584 176.117 0.341 0.000 1.136 389 I CA 1.229 62.669 61.300 0.233 0.000 1.425 389 I CB -0.276 37.881 38.000 0.262 0.000 1.079 389 I HN 0.250 nan 8.210 nan 0.000 0.425 390 G N 1.030 109.968 108.800 0.231 0.000 2.421 390 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 390 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 390 G C 1.526 176.480 174.900 0.090 0.000 1.171 390 G CA 0.940 46.188 45.100 0.248 0.000 0.775 390 G HN 0.388 nan 8.290 nan 0.000 0.543 391 L N 0.966 122.170 121.223 -0.032 0.000 1.971 391 L HA -0.088 4.252 4.340 -0.000 0.000 0.215 391 L C 2.946 179.702 176.870 -0.190 0.000 1.072 391 L CA 1.768 56.483 54.840 -0.208 0.000 0.758 391 L CB -0.904 40.948 42.059 -0.344 0.000 0.889 391 L HN 0.090 nan 8.230 nan 0.000 0.433 392 V N -0.251 119.606 119.914 -0.094 0.000 2.278 392 V HA -0.370 3.749 4.120 -0.000 0.000 0.251 392 V C 2.240 178.367 176.094 0.055 0.000 1.062 392 V CA 2.478 64.748 62.300 -0.052 0.000 1.038 392 V CB -1.089 30.717 31.823 -0.029 0.000 0.646 392 V HN 0.820 nan 8.190 nan 0.000 0.447 393 W N 2.496 123.759 121.300 -0.061 0.000 2.355 393 W HA -0.229 4.431 4.660 -0.000 0.000 0.309 393 W C 2.608 178.943 176.519 -0.306 0.000 1.206 393 W CA 1.995 59.192 57.345 -0.247 0.000 1.284 393 W CB -0.207 28.722 29.460 -0.884 0.000 1.145 393 W HN 0.322 nan 8.180 nan 0.000 0.502 394 R N 0.160 120.383 120.500 -0.461 0.000 2.235 394 R HA 0.038 4.378 4.340 -0.000 0.000 0.213 394 R C 1.812 177.829 176.300 -0.472 0.000 1.059 394 R CA 1.422 57.185 56.100 -0.563 0.000 0.997 394 R CB -0.754 29.349 30.300 -0.329 0.000 0.884 394 R HN -0.097 nan 8.270 nan 0.000 0.462 395 S N 0.613 116.088 115.700 -0.374 0.000 2.575 395 S HA 0.132 4.601 4.470 -0.000 0.000 0.215 395 S C 1.462 175.942 174.600 -0.200 0.000 0.966 395 S CA -0.093 57.913 58.200 -0.324 0.000 0.911 395 S CB -0.020 62.992 63.200 -0.313 0.000 0.780 395 S HN 0.234 nan 8.310 nan 0.000 0.514 396 M N 1.461 120.924 119.600 -0.228 0.000 2.110 396 M HA -0.205 4.274 4.480 -0.000 0.000 0.257 396 M C 0.849 177.100 176.300 -0.083 0.000 1.071 396 M CA 1.661 56.869 55.300 -0.153 0.000 1.096 396 M CB -0.233 32.200 32.600 -0.277 0.000 1.300 396 M HN 0.067 nan 8.290 nan 0.000 0.411 397 E N -0.625 119.539 120.200 -0.059 0.000 2.321 397 E HA -0.000 4.350 4.350 -0.000 0.000 0.189 397 E C -0.780 175.803 176.600 -0.027 0.000 1.125 397 E CA 0.364 56.736 56.400 -0.046 0.000 1.005 397 E CB -0.360 29.273 29.700 -0.111 0.000 1.140 397 E HN 0.465 nan 8.360 nan 0.000 0.457 398 H N -1.028 117.967 119.070 -0.126 0.000 2.439 398 H HA 0.255 4.811 4.556 -0.000 0.000 0.228 398 H C -2.546 172.731 175.328 -0.086 0.000 1.423 398 H CA -2.803 53.186 56.048 -0.098 0.000 1.386 398 H CB 0.145 29.845 29.762 -0.102 0.000 1.641 398 H HN 0.022 nan 8.280 nan 0.000 0.508 399 P HA 0.029 nan 4.420 nan 0.000 0.261 399 P C 1.254 178.553 177.300 -0.000 0.000 1.173 399 P CA 1.549 64.641 63.100 -0.012 0.000 0.760 399 P CB 0.655 32.340 31.700 -0.025 0.000 0.783 400 G N 1.532 110.327 108.800 -0.008 0.000 2.184 400 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.264 400 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.264 400 G C 0.092 174.997 174.900 0.008 0.000 0.975 400 G CA 0.146 45.248 45.100 0.004 0.000 0.642 400 G HN 0.565 nan 8.290 nan 0.000 0.536 401 K N -0.611 119.786 120.400 -0.005 0.000 2.400 401 K HA 0.764 5.084 4.320 -0.000 0.000 0.246 401 K C -0.656 175.870 176.600 -0.124 0.000 0.995 401 K CA -0.882 55.394 56.287 -0.018 0.000 0.840 401 K CB 2.206 34.729 32.500 0.038 0.000 1.293 401 K HN 0.131 nan 8.250 nan 0.000 0.445 402 L N 2.086 123.199 121.223 -0.184 0.000 2.349 402 L HA 0.374 4.714 4.340 -0.000 0.000 0.278 402 L C -0.465 176.198 176.870 -0.345 0.000 0.996 402 L CA -0.893 53.717 54.840 -0.384 0.000 0.825 402 L CB 1.425 43.091 42.059 -0.654 0.000 1.243 402 L HN 0.325 nan 8.230 nan 0.000 0.412 403 L N 3.279 124.250 121.223 -0.420 0.000 2.387 403 L HA 0.251 4.591 4.340 -0.000 0.000 0.267 403 L C 0.616 177.293 176.870 -0.323 0.000 1.197 403 L CA 0.400 55.036 54.840 -0.340 0.000 1.070 403 L CB -0.228 41.541 42.059 -0.484 0.000 1.349 403 L HN 0.422 nan 8.230 nan 0.000 0.422 404 F N 2.220 122.081 119.950 -0.149 0.000 2.126 404 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 404 F C 1.525 177.257 175.800 -0.114 0.000 1.096 404 F CA 1.255 59.186 58.000 -0.115 0.000 1.255 404 F CB -0.258 38.700 39.000 -0.069 0.000 0.997 404 F HN 0.532 nan 8.300 nan 0.000 0.479 405 A N -1.539 121.321 122.820 0.067 0.000 2.532 405 A HA 0.549 4.869 4.320 -0.000 0.000 0.290 405 A C -1.981 175.571 177.584 -0.054 0.000 1.143 405 A CA -1.195 50.822 52.037 -0.034 0.000 0.728 405 A CB 0.433 19.446 19.000 0.021 0.000 1.317 405 A HN -0.149 nan 8.150 nan 0.000 0.414 406 P HA -0.105 nan 4.420 nan 0.000 0.217 406 P C 0.555 177.929 177.300 0.124 0.000 1.150 406 P CA 1.624 64.724 63.100 0.000 0.000 0.832 406 P CB 0.033 31.759 31.700 0.044 0.000 0.787 407 N N -0.631 118.194 118.700 0.208 0.000 2.321 407 N HA 0.126 4.866 4.740 -0.000 0.000 0.242 407 N C -0.510 175.087 175.510 0.145 0.000 1.141 407 N CA -0.160 53.001 53.050 0.184 0.000 0.864 407 N CB -0.078 38.552 38.487 0.238 0.000 1.100 407 N HN 0.048 nan 8.380 nan 0.000 0.510 408 L N 0.720 122.021 121.223 0.129 0.000 2.568 408 L HA 0.463 4.802 4.340 -0.000 0.000 0.262 408 L C -1.917 175.048 176.870 0.158 0.000 0.980 408 L CA -0.798 54.138 54.840 0.160 0.000 0.882 408 L CB 1.584 43.746 42.059 0.173 0.000 1.198 408 L HN 0.044 nan 8.230 nan 0.000 0.425 409 L N 6.079 127.391 121.223 0.148 0.000 2.433 409 L HA 0.550 4.890 4.340 -0.000 0.000 0.256 409 L C -1.148 175.816 176.870 0.156 0.000 1.063 409 L CA -0.237 54.668 54.840 0.108 0.000 0.922 409 L CB 0.771 42.868 42.059 0.063 0.000 1.238 409 L HN 0.504 nan 8.230 nan 0.000 0.466 410 L N 2.580 123.932 121.223 0.215 0.000 2.453 410 L HA 0.396 4.736 4.340 -0.000 0.000 0.261 410 L C 0.364 177.337 176.870 0.172 0.000 1.179 410 L CA -0.232 54.745 54.840 0.228 0.000 0.813 410 L CB 0.668 42.904 42.059 0.296 0.000 1.110 410 L HN 0.535 nan 8.230 nan 0.000 0.466 411 D N 1.044 121.560 120.400 0.194 0.000 2.269 411 D HA 0.147 4.787 4.640 -0.000 0.000 0.244 411 D C 0.836 177.268 176.300 0.220 0.000 0.992 411 D CA -0.683 53.410 54.000 0.155 0.000 0.894 411 D CB 1.861 42.737 40.800 0.127 0.000 1.248 411 D HN 0.539 nan 8.370 nan 0.000 0.468 412 R N 2.679 123.291 120.500 0.187 0.000 2.162 412 R HA -0.252 4.088 4.340 -0.000 0.000 0.245 412 R C 1.379 177.797 176.300 0.197 0.000 1.129 412 R CA 2.279 58.526 56.100 0.244 0.000 0.940 412 R CB -0.350 30.035 30.300 0.142 0.000 0.875 412 R HN 0.523 nan 8.270 nan 0.000 0.437 413 N N 0.605 119.373 118.700 0.114 0.000 2.258 413 N HA -0.200 4.540 4.740 -0.000 0.000 0.187 413 N C 1.595 177.129 175.510 0.038 0.000 1.012 413 N CA 1.654 54.740 53.050 0.061 0.000 0.870 413 N CB -0.213 38.308 38.487 0.056 0.000 0.977 413 N HN 0.588 nan 8.380 nan 0.000 0.434 414 Q N 0.088 119.936 119.800 0.080 0.000 2.364 414 Q HA -0.016 4.323 4.340 -0.000 0.000 0.207 414 Q C 2.131 178.048 176.000 -0.138 0.000 0.970 414 Q CA 0.886 56.707 55.803 0.030 0.000 0.888 414 Q CB -0.229 28.567 28.738 0.097 0.000 0.951 414 Q HN 0.397 nan 8.270 nan 0.000 0.469 415 G N 2.461 111.117 108.800 -0.240 0.000 2.418 415 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 415 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 415 G C 1.348 175.994 174.900 -0.424 0.000 1.158 415 G CA 0.400 45.020 45.100 -0.799 0.000 0.771 415 G HN 0.222 nan 8.290 nan 0.000 0.545 416 K N 0.069 120.343 120.400 -0.210 0.000 2.362 416 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 416 K C 2.392 178.926 176.600 -0.109 0.000 1.045 416 K CA 0.894 57.105 56.287 -0.126 0.000 0.936 416 K CB -0.586 31.878 32.500 -0.060 0.000 0.747 416 K HN 0.374 nan 8.250 nan 0.000 0.467 417 C N 1.003 120.227 119.300 -0.128 0.000 2.429 417 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 417 C C 1.529 176.462 174.990 -0.094 0.000 1.262 417 C CA 0.091 59.055 59.018 -0.090 0.000 1.733 417 C CB -0.280 27.399 27.740 -0.103 0.000 2.010 417 C HN 0.099 nan 8.230 nan 0.000 0.483 418 V N 1.291 121.122 119.914 -0.139 0.000 2.481 418 V HA 0.203 4.322 4.120 -0.000 0.000 0.286 418 V C 0.190 176.262 176.094 -0.038 0.000 1.042 418 V CA -0.471 61.784 62.300 -0.075 0.000 0.928 418 V CB 1.250 33.036 31.823 -0.062 0.000 0.986 418 V HN 0.375 nan 8.190 nan 0.000 0.462 419 E N 2.534 122.737 120.200 0.005 0.000 2.465 419 E HA 0.187 4.536 4.350 -0.000 0.000 0.260 419 E C 1.314 177.972 176.600 0.096 0.000 0.980 419 E CA 1.012 57.424 56.400 0.020 0.000 0.927 419 E CB 0.415 30.115 29.700 -0.001 0.000 0.934 419 E HN 1.073 nan 8.360 nan 0.000 0.459 420 G N 4.388 113.222 108.800 0.057 0.000 2.196 420 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.268 420 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.268 420 G C 0.855 175.755 174.900 0.000 0.000 0.975 420 G CA 0.653 45.803 45.100 0.085 0.000 0.648 420 G HN 0.542 nan 8.290 nan 0.000 0.538 421 M N 0.031 119.555 119.600 -0.125 0.000 2.388 421 M HA 0.010 4.489 4.480 -0.000 0.000 0.265 421 M C 2.779 178.882 176.300 -0.329 0.000 1.088 421 M CA 1.654 56.744 55.300 -0.350 0.000 1.134 421 M CB -0.400 31.896 32.600 -0.506 0.000 1.384 421 M HN 0.315 nan 8.290 nan 0.000 0.447 422 V N 0.009 119.775 119.914 -0.246 0.000 2.332 422 V HA -0.251 3.868 4.120 -0.000 0.000 0.248 422 V C 1.866 177.967 176.094 0.012 0.000 1.055 422 V CA 1.900 64.122 62.300 -0.130 0.000 1.038 422 V CB -1.323 30.458 31.823 -0.069 0.000 0.651 422 V HN 0.368 nan 8.190 nan 0.000 0.450 423 E N 0.683 120.885 120.200 0.003 0.000 2.072 423 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 423 E C 2.059 178.698 176.600 0.066 0.000 0.985 423 E CA 1.346 57.771 56.400 0.042 0.000 0.801 423 E CB -0.429 29.292 29.700 0.035 0.000 0.750 423 E HN 0.599 nan 8.360 nan 0.000 0.452 424 I N -0.038 120.559 120.570 0.044 0.000 2.202 424 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 424 I C 1.695 177.931 176.117 0.198 0.000 1.091 424 I CA 0.766 62.106 61.300 0.067 0.000 1.368 424 I CB -0.174 37.821 38.000 -0.008 0.000 1.058 424 I HN 0.045 nan 8.210 nan 0.000 0.410 425 F N 1.372 121.297 119.950 -0.042 0.000 2.161 425 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 425 F C 2.270 178.062 175.800 -0.014 0.000 1.089 425 F CA 1.334 59.324 58.000 -0.016 0.000 1.282 425 F CB -0.816 38.183 39.000 -0.001 0.000 1.010 425 F HN 0.136 nan 8.300 nan 0.000 0.485 426 D N -0.433 120.080 120.400 0.188 0.000 2.084 426 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 426 D C 2.501 178.852 176.300 0.084 0.000 0.985 426 D CA 1.234 55.298 54.000 0.106 0.000 0.826 426 D CB -0.381 40.472 40.800 0.089 0.000 0.978 426 D HN 0.204 nan 8.370 nan 0.000 0.456 427 M N 0.015 119.677 119.600 0.104 0.000 2.108 427 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 427 M C 2.339 178.696 176.300 0.095 0.000 1.066 427 M CA 1.057 56.451 55.300 0.157 0.000 1.107 427 M CB -0.282 32.373 32.600 0.092 0.000 1.356 427 M HN 0.018 nan 8.290 nan 0.000 0.406 428 L N -0.035 121.186 121.223 -0.004 0.000 2.012 428 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 428 L C 2.373 179.180 176.870 -0.105 0.000 1.073 428 L CA 1.254 56.038 54.840 -0.094 0.000 0.748 428 L CB -0.670 41.282 42.059 -0.178 0.000 0.891 428 L HN 0.324 nan 8.230 nan 0.000 0.431 429 L N -0.564 120.614 121.223 -0.075 0.000 2.046 429 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 429 L C 2.875 179.708 176.870 -0.063 0.000 1.077 429 L CA 1.134 55.928 54.840 -0.076 0.000 0.747 429 L CB -0.739 41.295 42.059 -0.041 0.000 0.896 429 L HN 0.234 nan 8.230 nan 0.000 0.432 430 A N -0.393 122.408 122.820 -0.032 0.000 1.940 430 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 430 A C 2.358 179.882 177.584 -0.099 0.000 1.176 430 A CA 2.375 54.381 52.037 -0.051 0.000 0.631 430 A CB -0.877 18.102 19.000 -0.035 0.000 0.814 430 A HN 0.423 nan 8.150 nan 0.000 0.446 431 T N -0.827 113.666 114.554 -0.101 0.000 2.812 431 T HA -0.105 4.245 4.350 -0.000 0.000 0.264 431 T C 2.246 176.722 174.700 -0.373 0.000 1.042 431 T CA 1.495 63.443 62.100 -0.253 0.000 1.140 431 T CB -0.357 68.364 68.868 -0.245 0.000 0.870 431 T HN 0.521 nan 8.240 nan 0.000 0.445 432 S N 0.838 116.396 115.700 -0.235 0.000 2.370 432 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 432 S C 2.368 176.929 174.600 -0.066 0.000 1.033 432 S CA 1.852 59.963 58.200 -0.148 0.000 1.011 432 S CB -0.628 62.493 63.200 -0.130 0.000 0.852 432 S HN 0.421 nan 8.310 nan 0.000 0.457 433 S N 0.595 116.252 115.700 -0.071 0.000 2.356 433 S HA -0.100 4.369 4.470 -0.000 0.000 0.223 433 S C 2.028 176.623 174.600 -0.008 0.000 1.032 433 S CA 1.658 59.838 58.200 -0.034 0.000 1.005 433 S CB -0.477 62.696 63.200 -0.045 0.000 0.867 433 S HN 0.648 nan 8.310 nan 0.000 0.449 434 R N -0.451 120.024 120.500 -0.042 0.000 2.091 434 R HA -0.068 4.271 4.340 -0.000 0.000 0.238 434 R C 1.883 178.274 176.300 0.151 0.000 1.136 434 R CA 1.876 57.980 56.100 0.007 0.000 0.959 434 R CB -0.539 29.732 30.300 -0.049 0.000 0.856 434 R HN 0.385 nan 8.270 nan 0.000 0.437 435 F N 0.859 120.828 119.950 0.033 0.000 2.171 435 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 435 F C 2.452 178.273 175.800 0.035 0.000 1.090 435 F CA 1.141 59.178 58.000 0.061 0.000 1.293 435 F CB -0.782 38.279 39.000 0.102 0.000 1.013 435 F HN 0.089 nan 8.300 nan 0.000 0.486 436 R N -0.166 120.442 120.500 0.181 0.000 2.070 436 R HA -0.174 4.166 4.340 -0.000 0.000 0.233 436 R C 2.344 178.683 176.300 0.066 0.000 1.137 436 R CA 1.550 57.696 56.100 0.078 0.000 0.945 436 R CB -0.274 30.041 30.300 0.025 0.000 0.845 436 R HN 0.182 nan 8.270 nan 0.000 0.430 437 M N -0.270 119.368 119.600 0.063 0.000 2.106 437 M HA -0.231 4.249 4.480 -0.000 0.000 0.259 437 M C 2.075 178.411 176.300 0.059 0.000 1.068 437 M CA 1.739 57.067 55.300 0.047 0.000 1.100 437 M CB -0.138 32.484 32.600 0.038 0.000 1.351 437 M HN 0.259 nan 8.290 nan 0.000 0.404 438 M N -0.996 118.660 119.600 0.094 0.000 2.595 438 M HA 0.015 4.495 4.480 -0.000 0.000 0.248 438 M C 0.290 176.631 176.300 0.069 0.000 1.119 438 M CA 0.247 55.598 55.300 0.085 0.000 1.079 438 M CB -0.584 32.091 32.600 0.125 0.000 1.472 438 M HN 0.398 nan 8.290 nan 0.000 0.501 439 N N 2.356 121.100 118.700 0.072 0.000 2.671 439 N HA -0.173 4.566 4.740 -0.000 0.000 0.261 439 N C -0.743 174.806 175.510 0.065 0.000 1.053 439 N CA -0.297 52.787 53.050 0.057 0.000 0.732 439 N CB -0.418 38.089 38.487 0.034 0.000 0.887 439 N HN 0.237 nan 8.380 nan 0.000 0.546 440 L N 1.780 123.054 121.223 0.085 0.000 2.462 440 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 440 L C 0.375 177.342 176.870 0.163 0.000 1.166 440 L CA 0.529 55.400 54.840 0.052 0.000 0.880 440 L CB 0.934 42.927 42.059 -0.109 0.000 1.142 440 L HN 0.218 nan 8.230 nan 0.000 0.473 441 Q N 3.346 123.196 119.800 0.082 0.000 2.312 441 Q HA 0.280 4.620 4.340 -0.000 0.000 0.236 441 Q C 1.048 177.074 176.000 0.043 0.000 0.965 441 Q CA 0.526 56.395 55.803 0.110 0.000 0.894 441 Q CB 1.220 29.981 28.738 0.037 0.000 1.225 441 Q HN 0.876 nan 8.270 nan 0.000 0.478 442 G N 1.196 110.059 108.800 0.105 0.000 2.422 442 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 442 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 442 G C 0.861 175.694 174.900 -0.111 0.000 1.140 442 G CA 0.558 45.593 45.100 -0.109 0.000 0.775 442 G HN 0.494 nan 8.290 nan 0.000 0.545 443 E N 0.900 121.076 120.200 -0.041 0.000 2.106 443 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 443 E C 2.310 178.857 176.600 -0.087 0.000 0.984 443 E CA 0.936 57.309 56.400 -0.045 0.000 0.806 443 E CB -0.226 29.469 29.700 -0.008 0.000 0.750 443 E HN 0.582 nan 8.360 nan 0.000 0.458 444 E N -0.163 119.980 120.200 -0.094 0.000 2.031 444 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 444 E C 1.803 178.290 176.600 -0.188 0.000 0.994 444 E CA 0.875 57.208 56.400 -0.113 0.000 0.800 444 E CB -0.290 29.352 29.700 -0.097 0.000 0.752 444 E HN 0.211 nan 8.360 nan 0.000 0.447 445 F N 1.689 121.353 119.950 -0.478 0.000 2.043 445 F HA -0.301 4.226 4.527 -0.000 0.000 0.297 445 F C 2.223 177.760 175.800 -0.438 0.000 1.118 445 F CA 1.361 58.959 58.000 -0.670 0.000 1.202 445 F CB -0.810 37.335 39.000 -1.425 0.000 0.965 445 F HN -0.179 nan 8.300 nan 0.000 0.482 446 V N -0.526 119.008 119.914 -0.633 0.000 2.392 446 V HA -0.373 3.747 4.120 -0.000 0.000 0.249 446 V C 2.696 178.601 176.094 -0.315 0.000 1.059 446 V CA 2.062 64.048 62.300 -0.524 0.000 1.051 446 V CB -0.823 30.858 31.823 -0.236 0.000 0.658 446 V HN 0.700 nan 8.190 nan 0.000 0.455 447 C N -0.909 118.259 119.300 -0.219 0.000 2.453 447 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 447 C C 2.546 177.467 174.990 -0.115 0.000 1.262 447 C CA 0.778 59.724 59.018 -0.121 0.000 1.718 447 C CB -0.948 26.745 27.740 -0.078 0.000 2.031 447 C HN 0.533 nan 8.230 nan 0.000 0.480 448 L N 0.653 121.785 121.223 -0.153 0.000 2.042 448 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 448 L C 2.768 179.576 176.870 -0.103 0.000 1.076 448 L CA 1.569 56.352 54.840 -0.096 0.000 0.749 448 L CB -0.710 41.301 42.059 -0.080 0.000 0.893 448 L HN 0.386 nan 8.230 nan 0.000 0.432 449 K N -0.155 120.091 120.400 -0.256 0.000 2.063 449 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 449 K C 2.176 178.805 176.600 0.048 0.000 1.048 449 K CA 1.891 58.050 56.287 -0.213 0.000 0.928 449 K CB 0.013 32.168 32.500 -0.575 0.000 0.713 449 K HN 0.245 nan 8.250 nan 0.000 0.442 450 S N 1.140 116.884 115.700 0.074 0.000 2.402 450 S HA -0.046 4.424 4.470 -0.000 0.000 0.229 450 S C 1.936 176.571 174.600 0.059 0.000 1.021 450 S CA 0.781 59.044 58.200 0.106 0.000 0.974 450 S CB -0.139 63.071 63.200 0.016 0.000 0.800 450 S HN 0.265 nan 8.310 nan 0.000 0.484 451 I N 1.598 122.187 120.570 0.032 0.000 2.226 451 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 451 I C 2.082 178.236 176.117 0.062 0.000 1.100 451 I CA 1.289 62.612 61.300 0.038 0.000 1.374 451 I CB -0.462 37.557 38.000 0.032 0.000 1.057 451 I HN 0.273 nan 8.210 nan 0.000 0.413 452 I N 0.356 120.966 120.570 0.067 0.000 2.163 452 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 452 I C 2.620 178.804 176.117 0.111 0.000 1.085 452 I CA 1.276 62.625 61.300 0.081 0.000 1.347 452 I CB -0.379 37.661 38.000 0.066 0.000 1.044 452 I HN 0.263 nan 8.210 nan 0.000 0.408 453 L N 0.851 122.165 121.223 0.151 0.000 2.046 453 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 453 L C 2.229 179.191 176.870 0.154 0.000 1.077 453 L CA 1.927 56.875 54.840 0.179 0.000 0.747 453 L CB -0.421 41.739 42.059 0.168 0.000 0.896 453 L HN 0.126 nan 8.230 nan 0.000 0.432 454 L N -0.534 120.755 121.223 0.111 0.000 2.209 454 L HA -0.075 4.264 4.340 -0.000 0.000 0.207 454 L C 2.305 179.186 176.870 0.019 0.000 1.094 454 L CA 1.218 56.109 54.840 0.084 0.000 0.790 454 L CB -0.548 41.538 42.059 0.045 0.000 0.932 454 L HN 0.489 nan 8.230 nan 0.000 0.447 455 N N -0.847 117.872 118.700 0.033 0.000 2.392 455 N HA -0.081 4.659 4.740 -0.000 0.000 0.177 455 N C 1.672 177.212 175.510 0.050 0.000 1.066 455 N CA 0.500 53.565 53.050 0.025 0.000 0.895 455 N CB 0.404 38.945 38.487 0.089 0.000 0.988 455 N HN 0.113 nan 8.380 nan 0.000 0.457 456 S N -0.318 115.421 115.700 0.065 0.000 2.355 456 S HA -0.020 4.450 4.470 -0.000 0.000 0.222 456 S C 1.601 176.229 174.600 0.046 0.000 1.031 456 S CA 1.307 59.557 58.200 0.083 0.000 0.993 456 S CB -0.307 62.947 63.200 0.090 0.000 0.859 456 S HN 0.575 nan 8.310 nan 0.000 0.453 457 G N 0.142 108.922 108.800 -0.033 0.000 3.189 457 G HA2 0.142 4.102 3.960 -0.000 0.000 0.225 457 G HA3 0.142 4.102 3.960 -0.000 0.000 0.225 457 G C 1.081 175.691 174.900 -0.482 0.000 1.159 457 G CA -0.069 44.943 45.100 -0.146 0.000 0.763 457 G HN 0.350 nan 8.290 nan 0.000 0.549 458 V N 0.178 119.787 119.914 -0.509 0.000 2.407 458 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 458 V C 1.797 177.401 176.094 -0.818 0.000 1.055 458 V CA 1.299 63.082 62.300 -0.862 0.000 1.049 458 V CB -0.398 30.989 31.823 -0.726 0.000 0.662 458 V HN 0.541 nan 8.190 nan 0.000 0.455 459 Y N 0.768 120.924 120.300 -0.240 0.000 2.465 459 Y HA 0.202 4.752 4.550 -0.000 0.000 0.311 459 Y C 1.068 176.885 175.900 -0.137 0.000 1.204 459 Y CA 0.573 58.596 58.100 -0.129 0.000 1.272 459 Y CB -0.323 38.102 38.460 -0.057 0.000 1.083 459 Y HN 0.355 nan 8.280 nan 0.000 0.508 460 T N -2.556 111.902 114.554 -0.160 0.000 3.748 460 T HA 0.217 4.566 4.350 -0.000 0.000 0.281 460 T C -0.193 174.427 174.700 -0.134 0.000 0.977 460 T CA -0.417 61.617 62.100 -0.109 0.000 1.056 460 T CB -0.574 68.240 68.868 -0.089 0.000 1.138 460 T HN -0.149 nan 8.240 nan 0.000 0.498 466 L N 2.166 123.381 121.223 -0.013 0.000 2.127 466 L HA 0.342 4.682 4.340 -0.000 0.000 0.211 466 L C 2.559 179.412 176.870 -0.029 0.000 1.089 466 L CA 3.182 58.013 54.840 -0.014 0.000 0.757 466 L CB -1.920 40.130 42.059 -0.014 0.000 0.899 466 L HN 0.645 nan 8.230 nan 0.000 0.434 467 K N -0.899 119.473 120.400 -0.046 0.000 2.155 467 K HA -0.112 4.207 4.320 -0.000 0.000 0.203 467 K C 2.533 179.074 176.600 -0.098 0.000 1.052 467 K CA 1.275 57.517 56.287 -0.075 0.000 0.948 467 K CB 0.016 32.463 32.500 -0.089 0.000 0.728 467 K HN 0.609 nan 8.250 nan 0.000 0.448 468 S N 0.779 116.432 115.700 -0.078 0.000 2.383 468 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 468 S C 2.320 176.922 174.600 0.003 0.000 1.026 468 S CA 1.354 59.515 58.200 -0.065 0.000 0.981 468 S CB -0.526 62.682 63.200 0.014 0.000 0.818 468 S HN 0.394 nan 8.310 nan 0.000 0.472 469 L N 2.025 123.255 121.223 0.011 0.000 2.083 469 L HA 0.051 4.391 4.340 -0.000 0.000 0.209 469 L C 2.355 179.242 176.870 0.028 0.000 1.083 469 L CA 2.437 57.297 54.840 0.034 0.000 0.752 469 L CB -1.618 40.458 42.059 0.028 0.000 0.899 469 L HN 0.616 nan 8.230 nan 0.000 0.433 470 E N -1.176 119.022 120.200 -0.004 0.000 2.107 470 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 470 E C 2.038 178.636 176.600 -0.004 0.000 0.982 470 E CA 1.018 57.414 56.400 -0.007 0.000 0.809 470 E CB -0.161 29.518 29.700 -0.035 0.000 0.756 470 E HN 0.765 nan 8.360 nan 0.000 0.459 471 E N 1.179 121.344 120.200 -0.059 0.000 2.077 471 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 471 E C 2.107 178.737 176.600 0.049 0.000 0.989 471 E CA 1.029 57.372 56.400 -0.094 0.000 0.800 471 E CB -0.078 29.383 29.700 -0.399 0.000 0.746 471 E HN 0.326 nan 8.360 nan 0.000 0.452 472 K N 0.657 121.105 120.400 0.080 0.000 2.026 472 K HA -0.147 4.172 4.320 -0.000 0.000 0.208 472 K C 1.829 178.403 176.600 -0.043 0.000 1.048 472 K CA 1.414 57.711 56.287 0.015 0.000 0.929 472 K CB -0.057 32.470 32.500 0.045 0.000 0.713 472 K HN 0.031 nan 8.250 nan 0.000 0.439 473 D N -0.090 120.354 120.400 0.072 0.000 2.097 473 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 473 D C 1.872 178.226 176.300 0.089 0.000 0.989 473 D CA 1.262 55.331 54.000 0.115 0.000 0.827 473 D CB -0.509 40.352 40.800 0.100 0.000 0.966 473 D HN 0.257 nan 8.370 nan 0.000 0.456 474 H N 0.894 119.957 119.070 -0.011 0.000 2.265 474 H HA -0.100 4.456 4.556 -0.000 0.000 0.295 474 H C 2.159 177.474 175.328 -0.022 0.000 1.084 474 H CA 1.576 57.612 56.048 -0.020 0.000 1.261 474 H CB -0.583 29.151 29.762 -0.047 0.000 1.360 474 H HN 0.090 nan 8.280 nan 0.000 0.487 475 I N -0.214 120.254 120.570 -0.170 0.000 2.118 475 I HA -0.370 3.800 4.170 -0.000 0.000 0.241 475 I C 2.483 178.478 176.117 -0.203 0.000 1.070 475 I CA 1.682 62.845 61.300 -0.227 0.000 1.327 475 I CB -0.519 37.376 38.000 -0.175 0.000 1.034 475 I HN 0.446 nan 8.210 nan 0.000 0.405 476 H N 0.365 119.398 119.070 -0.062 0.000 2.353 476 H HA -0.193 4.363 4.556 -0.000 0.000 0.298 476 H C 2.380 177.672 175.328 -0.059 0.000 1.103 476 H CA 1.569 57.587 56.048 -0.050 0.000 1.293 476 H CB -0.398 29.349 29.762 -0.027 0.000 1.372 476 H HN 0.176 nan 8.280 nan 0.000 0.501 477 R N 0.415 120.934 120.500 0.033 0.000 2.083 477 R HA -0.095 4.244 4.340 -0.000 0.000 0.237 477 R C 2.523 178.783 176.300 -0.067 0.000 1.137 477 R CA 1.144 57.235 56.100 -0.016 0.000 0.951 477 R CB -0.623 29.660 30.300 -0.029 0.000 0.851 477 R HN 0.103 nan 8.270 nan 0.000 0.434 478 V N 0.541 120.356 119.914 -0.166 0.000 2.427 478 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 478 V C 2.255 178.310 176.094 -0.064 0.000 1.051 478 V CA 1.582 63.795 62.300 -0.144 0.000 1.048 478 V CB -0.469 31.214 31.823 -0.233 0.000 0.666 478 V HN 0.290 nan 8.190 nan 0.000 0.456 479 L N -0.089 121.111 121.223 -0.039 0.000 2.079 479 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 479 L C 2.364 179.245 176.870 0.019 0.000 1.081 479 L CA 1.557 56.403 54.840 0.010 0.000 0.752 479 L CB -0.604 41.490 42.059 0.059 0.000 0.896 479 L HN 0.370 nan 8.230 nan 0.000 0.433 480 D N -0.352 120.059 120.400 0.017 0.000 2.123 480 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 480 D C 2.099 178.404 176.300 0.008 0.000 0.976 480 D CA 0.985 54.995 54.000 0.016 0.000 0.831 480 D CB 0.056 40.865 40.800 0.015 0.000 0.974 480 D HN 0.096 nan 8.370 nan 0.000 0.469 481 K N 0.783 121.179 120.400 -0.006 0.000 2.032 481 K HA -0.071 4.249 4.320 -0.000 0.000 0.209 481 K C 2.078 178.674 176.600 -0.006 0.000 1.048 481 K CA 0.805 57.085 56.287 -0.011 0.000 0.927 481 K CB -0.342 32.144 32.500 -0.023 0.000 0.712 481 K HN 0.058 nan 8.250 nan 0.000 0.441 482 I N 0.259 120.824 120.570 -0.007 0.000 2.286 482 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 482 I C 1.976 178.100 176.117 0.012 0.000 1.115 482 I CA 1.377 62.675 61.300 -0.003 0.000 1.392 482 I CB -0.376 37.619 38.000 -0.008 0.000 1.065 482 I HN 0.205 nan 8.210 nan 0.000 0.418 483 T N 0.070 114.636 114.554 0.019 0.000 2.746 483 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 483 T C 1.531 176.255 174.700 0.040 0.000 1.039 483 T CA 1.614 63.733 62.100 0.031 0.000 1.142 483 T CB -0.298 68.590 68.868 0.033 0.000 0.866 483 T HN 0.315 nan 8.240 nan 0.000 0.444 484 D N 0.967 121.388 120.400 0.034 0.000 2.123 484 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 484 D C 2.337 178.676 176.300 0.065 0.000 0.992 484 D CA 1.258 55.285 54.000 0.044 0.000 0.833 484 D CB -0.685 40.129 40.800 0.023 0.000 0.954 484 D HN 0.335 nan 8.370 nan 0.000 0.455 485 T N 1.176 115.757 114.554 0.044 0.000 2.759 485 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 485 T C 2.198 176.960 174.700 0.102 0.000 1.042 485 T CA 0.474 62.615 62.100 0.069 0.000 1.140 485 T CB -0.254 68.629 68.868 0.026 0.000 0.864 485 T HN 0.131 nan 8.240 nan 0.000 0.455 486 L N 0.330 121.588 121.223 0.059 0.000 2.017 486 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 486 L C 2.489 179.387 176.870 0.046 0.000 1.073 486 L CA 1.037 55.901 54.840 0.041 0.000 0.745 486 L CB -0.388 41.687 42.059 0.027 0.000 0.894 486 L HN 0.249 nan 8.230 nan 0.000 0.432 487 I N -0.687 119.922 120.570 0.064 0.000 2.226 487 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 487 I C 2.492 178.638 176.117 0.048 0.000 1.100 487 I CA 1.560 62.893 61.300 0.054 0.000 1.374 487 I CB -1.213 36.834 38.000 0.078 0.000 1.057 487 I HN 0.405 nan 8.210 nan 0.000 0.413 488 H N 1.521 120.594 119.070 0.004 0.000 2.289 488 H HA -0.187 4.369 4.556 -0.000 0.000 0.296 488 H C 2.258 177.584 175.328 -0.003 0.000 1.091 488 H CA 1.978 58.026 56.048 0.001 0.000 1.274 488 H CB -0.400 29.363 29.762 0.001 0.000 1.364 488 H HN 0.186 nan 8.280 nan 0.000 0.490 489 L N -0.609 120.553 121.223 -0.101 0.000 2.013 489 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 489 L C 2.809 179.593 176.870 -0.143 0.000 1.073 489 L CA 1.921 56.676 54.840 -0.141 0.000 0.753 489 L CB -0.390 41.658 42.059 -0.018 0.000 0.890 489 L HN 0.421 nan 8.230 nan 0.000 0.432 490 M N -1.253 118.293 119.600 -0.089 0.000 2.175 490 M HA -0.185 4.295 4.480 -0.000 0.000 0.264 490 M C 2.403 178.648 176.300 -0.092 0.000 1.063 490 M CA 1.780 57.036 55.300 -0.073 0.000 1.119 490 M CB -0.316 32.255 32.600 -0.048 0.000 1.377 490 M HN 0.336 nan 8.290 nan 0.000 0.415 491 A N 0.821 123.573 122.820 -0.113 0.000 1.873 491 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 491 A C 2.338 179.847 177.584 -0.125 0.000 1.186 491 A CA 2.388 54.363 52.037 -0.103 0.000 0.616 491 A CB -1.124 17.827 19.000 -0.081 0.000 0.823 491 A HN 0.450 nan 8.150 nan 0.000 0.442 492 K N -0.508 119.769 120.400 -0.205 0.000 2.152 492 K HA 0.150 4.469 4.320 -0.000 0.000 0.206 492 K C 1.999 178.535 176.600 -0.108 0.000 1.048 492 K CA 1.949 58.124 56.287 -0.186 0.000 0.933 492 K CB -1.254 31.078 32.500 -0.281 0.000 0.721 492 K HN 1.029 nan 8.250 nan 0.000 0.447 493 A N -0.344 122.421 122.820 -0.092 0.000 2.251 493 A HA 0.476 4.796 4.320 -0.000 0.000 0.209 493 A C 1.629 179.185 177.584 -0.048 0.000 1.187 493 A CA 0.807 52.810 52.037 -0.057 0.000 0.823 493 A CB -0.861 18.112 19.000 -0.045 0.000 0.846 493 A HN 1.666 nan 8.150 nan 0.000 0.486 494 G N -0.023 108.743 108.800 -0.056 0.000 2.370 494 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.295 494 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.295 494 G C -0.279 174.595 174.900 -0.044 0.000 1.045 494 G CA 0.361 45.433 45.100 -0.046 0.000 1.199 494 G HN 0.496 nan 8.290 nan 0.000 0.513 495 L N 0.425 121.616 121.223 -0.053 0.000 2.331 495 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 495 L C 1.315 178.146 176.870 -0.065 0.000 1.022 495 L CA -1.085 53.723 54.840 -0.053 0.000 0.812 495 L CB 1.448 43.473 42.059 -0.056 0.000 1.257 495 L HN 0.243 nan 8.230 nan 0.000 0.435 496 T N 1.320 115.838 114.554 -0.060 0.000 2.716 496 T HA -0.038 4.312 4.350 -0.000 0.000 0.335 496 T C 1.419 176.049 174.700 -0.117 0.000 1.081 496 T CA -0.221 61.838 62.100 -0.068 0.000 1.073 496 T CB 0.655 69.491 68.868 -0.052 0.000 0.993 496 T HN 0.468 nan 8.240 nan 0.000 0.547 497 L N 0.847 121.994 121.223 -0.127 0.000 2.131 497 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 497 L C 2.733 179.356 176.870 -0.412 0.000 1.092 497 L CA 1.794 56.490 54.840 -0.240 0.000 0.759 497 L CB -0.468 41.527 42.059 -0.106 0.000 0.903 497 L HN 0.801 nan 8.230 nan 0.000 0.435 498 Q N -0.633 119.058 119.800 -0.181 0.000 2.137 498 Q HA -0.206 4.133 4.340 -0.000 0.000 0.198 498 Q C 2.003 177.942 176.000 -0.101 0.000 0.960 498 Q CA 1.119 56.864 55.803 -0.096 0.000 0.847 498 Q CB 0.056 28.791 28.738 -0.005 0.000 0.915 498 Q HN 0.574 nan 8.270 nan 0.000 0.448 499 Q N 0.024 119.766 119.800 -0.096 0.000 2.167 499 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 499 Q C 2.068 178.017 176.000 -0.085 0.000 0.970 499 Q CA 1.261 57.026 55.803 -0.063 0.000 0.855 499 Q CB -0.035 28.673 28.738 -0.050 0.000 0.911 499 Q HN 0.508 nan 8.270 nan 0.000 0.438 500 Q N 0.024 119.722 119.800 -0.170 0.000 1.993 500 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 500 Q C 2.047 177.981 176.000 -0.110 0.000 0.984 500 Q CA 1.429 57.131 55.803 -0.169 0.000 0.837 500 Q CB -0.073 28.515 28.738 -0.251 0.000 0.902 500 Q HN 0.577 nan 8.270 nan 0.000 0.423 501 H N 0.429 119.504 119.070 0.009 0.000 2.421 501 H HA -0.095 4.461 4.556 -0.000 0.000 0.298 501 H C 1.947 177.282 175.328 0.013 0.000 1.087 501 H CA 1.236 57.291 56.048 0.011 0.000 1.330 501 H CB -0.121 29.647 29.762 0.010 0.000 1.388 501 H HN 0.426 nan 8.280 nan 0.000 0.526 502 Q N 0.618 120.469 119.800 0.085 0.000 2.016 502 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 502 Q C 2.509 178.537 176.000 0.048 0.000 0.978 502 Q CA 0.763 56.602 55.803 0.059 0.000 0.833 502 Q CB -0.036 28.723 28.738 0.035 0.000 0.895 502 Q HN 0.320 nan 8.270 nan 0.000 0.427 503 R N 0.597 121.115 120.500 0.031 0.000 2.091 503 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 503 R C 2.292 178.619 176.300 0.046 0.000 1.136 503 R CA 0.984 57.104 56.100 0.033 0.000 0.959 503 R CB -0.289 30.020 30.300 0.015 0.000 0.856 503 R HN 0.171 nan 8.270 nan 0.000 0.437 504 L N 0.626 121.881 121.223 0.053 0.000 1.971 504 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 504 L C 2.283 179.191 176.870 0.064 0.000 1.072 504 L CA 2.417 57.294 54.840 0.062 0.000 0.758 504 L CB -0.985 41.124 42.059 0.083 0.000 0.889 504 L HN 0.270 nan 8.230 nan 0.000 0.433 505 A N -1.381 121.479 122.820 0.067 0.000 1.883 505 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 505 A C 2.143 179.762 177.584 0.059 0.000 1.186 505 A CA 1.807 53.879 52.037 0.058 0.000 0.624 505 A CB -0.654 18.378 19.000 0.053 0.000 0.822 505 A HN 0.661 nan 8.150 nan 0.000 0.444 506 Q N -0.282 119.553 119.800 0.059 0.000 2.096 506 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 506 Q C 2.239 178.295 176.000 0.093 0.000 0.982 506 Q CA 1.421 57.264 55.803 0.067 0.000 0.850 506 Q CB -0.523 28.253 28.738 0.063 0.000 0.901 506 Q HN 0.746 nan 8.270 nan 0.000 0.422 507 L N 0.078 121.358 121.223 0.094 0.000 1.994 507 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 507 L C 2.498 179.441 176.870 0.122 0.000 1.071 507 L CA 0.996 55.907 54.840 0.118 0.000 0.745 507 L CB -0.630 41.472 42.059 0.071 0.000 0.892 507 L HN 0.188 nan 8.230 nan 0.000 0.431 508 L N -0.491 120.786 121.223 0.089 0.000 2.083 508 L HA -0.230 4.109 4.340 -0.000 0.000 0.209 508 L C 2.512 179.433 176.870 0.085 0.000 1.083 508 L CA 1.030 55.920 54.840 0.084 0.000 0.752 508 L CB -0.511 41.588 42.059 0.066 0.000 0.899 508 L HN 0.293 nan 8.230 nan 0.000 0.433 509 L N -0.452 120.817 121.223 0.077 0.000 2.191 509 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 509 L C 2.444 179.363 176.870 0.083 0.000 1.103 509 L CA 1.106 55.985 54.840 0.066 0.000 0.769 509 L CB -0.333 41.753 42.059 0.045 0.000 0.908 509 L HN 0.231 nan 8.230 nan 0.000 0.438 510 I N -0.320 120.318 120.570 0.113 0.000 2.361 510 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 510 I C 2.295 178.498 176.117 0.143 0.000 1.133 510 I CA 1.070 62.449 61.300 0.130 0.000 1.413 510 I CB -0.120 37.993 38.000 0.189 0.000 1.073 510 I HN 0.205 nan 8.210 nan 0.000 0.424 511 L N -0.724 120.579 121.223 0.134 0.000 2.127 511 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 511 L C 2.625 179.553 176.870 0.096 0.000 1.089 511 L CA 1.084 55.992 54.840 0.113 0.000 0.757 511 L CB -0.727 41.392 42.059 0.101 0.000 0.899 511 L HN 0.210 nan 8.230 nan 0.000 0.434 512 S N -1.352 114.406 115.700 0.097 0.000 2.368 512 S HA -0.238 4.231 4.470 -0.000 0.000 0.225 512 S C 2.027 176.707 174.600 0.133 0.000 1.030 512 S CA 1.061 59.317 58.200 0.093 0.000 0.999 512 S CB -0.312 62.933 63.200 0.076 0.000 0.844 512 S HN 0.511 nan 8.310 nan 0.000 0.459 513 H N 0.222 119.312 119.070 0.034 0.000 2.321 513 H HA -0.020 4.535 4.556 -0.000 0.000 0.300 513 H C 2.134 177.496 175.328 0.056 0.000 1.087 513 H CA 1.743 57.815 56.048 0.039 0.000 1.319 513 H CB -0.194 29.561 29.762 -0.012 0.000 1.379 513 H HN 0.383 nan 8.280 nan 0.000 0.501 514 I N 0.436 121.014 120.570 0.013 0.000 2.208 514 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 514 I C 2.852 178.931 176.117 -0.064 0.000 1.097 514 I CA 1.090 62.353 61.300 -0.062 0.000 1.363 514 I CB -0.197 37.810 38.000 0.011 0.000 1.051 514 I HN 0.130 nan 8.210 nan 0.000 0.413 515 R N 0.492 120.990 120.500 -0.004 0.000 2.080 515 R HA -0.259 4.081 4.340 -0.000 0.000 0.236 515 R C 2.342 178.620 176.300 -0.037 0.000 1.137 515 R CA 1.973 58.068 56.100 -0.009 0.000 0.943 515 R CB -0.890 29.430 30.300 0.034 0.000 0.846 515 R HN 0.411 nan 8.270 nan 0.000 0.431 516 H N -0.481 118.540 119.070 -0.081 0.000 2.289 516 H HA -0.128 4.428 4.556 -0.000 0.000 0.296 516 H C 1.987 177.227 175.328 -0.146 0.000 1.091 516 H CA 2.736 58.729 56.048 -0.091 0.000 1.274 516 H CB -0.209 29.514 29.762 -0.064 0.000 1.364 516 H HN 0.201 nan 8.280 nan 0.000 0.490 517 M N -0.813 118.631 119.600 -0.260 0.000 2.108 517 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 517 M C 2.661 178.813 176.300 -0.246 0.000 1.066 517 M CA 1.908 57.037 55.300 -0.285 0.000 1.107 517 M CB -0.160 32.264 32.600 -0.294 0.000 1.356 517 M HN 0.427 nan 8.290 nan 0.000 0.406 518 S N 0.304 115.868 115.700 -0.227 0.000 2.383 518 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 518 S C 1.605 176.061 174.600 -0.241 0.000 1.026 518 S CA 1.462 59.513 58.200 -0.248 0.000 0.981 518 S CB -0.367 62.683 63.200 -0.249 0.000 0.818 518 S HN 0.464 nan 8.310 nan 0.000 0.472 519 N N 1.765 120.333 118.700 -0.219 0.000 2.106 519 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 519 N C 1.740 177.142 175.510 -0.180 0.000 1.029 519 N CA 1.227 54.168 53.050 -0.181 0.000 0.848 519 N CB -0.286 38.096 38.487 -0.174 0.000 1.007 519 N HN 0.507 nan 8.380 nan 0.000 0.423 520 K N 0.367 120.622 120.400 -0.241 0.000 2.057 520 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 520 K C 2.090 178.651 176.600 -0.064 0.000 1.050 520 K CA 1.043 57.238 56.287 -0.153 0.000 0.935 520 K CB -0.736 31.653 32.500 -0.185 0.000 0.715 520 K HN 0.207 nan 8.250 nan 0.000 0.439 521 G N 2.290 111.028 108.800 -0.103 0.000 2.446 521 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 521 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 521 G C 1.606 176.512 174.900 0.009 0.000 1.168 521 G CA 0.956 46.023 45.100 -0.054 0.000 0.771 521 G HN 0.118 nan 8.290 nan 0.000 0.551 522 M N 0.390 119.951 119.600 -0.064 0.000 2.132 522 M HA 0.033 4.513 4.480 -0.000 0.000 0.263 522 M C 2.264 178.629 176.300 0.108 0.000 1.065 522 M CA 0.883 56.192 55.300 0.014 0.000 1.122 522 M CB -1.144 31.431 32.600 -0.040 0.000 1.365 522 M HN 0.110 nan 8.290 nan 0.000 0.411 523 E N 0.070 120.306 120.200 0.059 0.000 2.070 523 E HA -0.227 4.122 4.350 -0.000 0.000 0.197 523 E C 2.062 178.771 176.600 0.181 0.000 1.004 523 E CA 1.304 57.761 56.400 0.095 0.000 0.805 523 E CB -0.707 29.017 29.700 0.040 0.000 0.744 523 E HN 0.580 nan 8.360 nan 0.000 0.451 524 H N 0.400 119.511 119.070 0.067 0.000 2.326 524 H HA -0.103 4.452 4.556 -0.000 0.000 0.301 524 H C 2.283 177.664 175.328 0.089 0.000 1.081 524 H CA 1.429 57.516 56.048 0.064 0.000 1.334 524 H CB -0.189 29.591 29.762 0.030 0.000 1.385 524 H HN 0.124 nan 8.280 nan 0.000 0.504 525 L N 0.705 122.076 121.223 0.248 0.000 2.079 525 L HA -0.208 4.131 4.340 -0.000 0.000 0.210 525 L C 2.410 179.345 176.870 0.109 0.000 1.081 525 L CA 1.749 56.708 54.840 0.199 0.000 0.752 525 L CB -1.172 41.047 42.059 0.268 0.000 0.896 525 L HN 0.251 nan 8.230 nan 0.000 0.433 526 Y N 0.003 120.326 120.300 0.039 0.000 2.145 526 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 526 Y C 2.759 178.643 175.900 -0.026 0.000 1.145 526 Y CA 2.006 60.121 58.100 0.025 0.000 1.148 526 Y CB -0.483 38.003 38.460 0.044 0.000 0.981 526 Y HN 0.442 nan 8.280 nan 0.000 0.507 527 S N -0.269 115.415 115.700 -0.027 0.000 2.345 527 S HA -0.218 4.252 4.470 -0.000 0.000 0.220 527 S C 1.976 176.444 174.600 -0.219 0.000 1.031 527 S CA 1.375 59.492 58.200 -0.139 0.000 0.996 527 S CB -0.645 62.511 63.200 -0.073 0.000 0.882 527 S HN 0.324 nan 8.310 nan 0.000 0.445 528 M N 2.519 121.960 119.600 -0.265 0.000 2.116 528 M HA -0.164 4.316 4.480 -0.000 0.000 0.255 528 M C 2.181 178.386 176.300 -0.159 0.000 1.075 528 M CA 2.047 57.216 55.300 -0.217 0.000 1.087 528 M CB -1.288 31.192 32.600 -0.199 0.000 1.340 528 M HN 0.624 nan 8.290 nan 0.000 0.402 529 K N -0.945 119.350 120.400 -0.174 0.000 2.057 529 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 529 K C 2.240 178.708 176.600 -0.220 0.000 1.050 529 K CA 1.716 57.896 56.287 -0.177 0.000 0.935 529 K CB -0.591 31.798 32.500 -0.186 0.000 0.715 529 K HN 0.319 nan 8.250 nan 0.000 0.439 530 C N 1.215 120.328 119.300 -0.312 0.000 2.440 530 C HA 0.064 4.524 4.460 -0.000 0.000 0.278 530 C C 1.989 176.888 174.990 -0.152 0.000 1.295 530 C CA 0.763 59.628 59.018 -0.256 0.000 1.738 530 C CB -0.652 26.898 27.740 -0.318 0.000 1.987 530 C HN 0.476 nan 8.230 nan 0.000 0.492 531 K N 1.341 121.659 120.400 -0.137 0.000 2.555 531 K HA 0.064 4.384 4.320 -0.000 0.000 0.193 531 K C 0.477 177.027 176.600 -0.083 0.000 1.032 531 K CA 0.326 56.555 56.287 -0.096 0.000 1.004 531 K CB -0.550 31.894 32.500 -0.094 0.000 0.804 531 K HN 0.428 nan 8.250 nan 0.000 0.496 532 N N -0.169 118.475 118.700 -0.093 0.000 2.708 532 N HA -0.155 4.585 4.740 -0.000 0.000 0.255 532 N C -0.170 175.300 175.510 -0.067 0.000 1.046 532 N CA 0.772 53.775 53.050 -0.078 0.000 0.715 532 N CB -1.335 37.113 38.487 -0.064 0.000 0.895 532 N HN 0.002 nan 8.380 nan 0.000 0.545 533 V N -1.677 118.195 119.914 -0.069 0.000 3.539 533 V HA 0.122 4.242 4.120 -0.000 0.000 0.262 533 V C 0.909 176.978 176.094 -0.042 0.000 1.381 533 V CA 0.315 62.584 62.300 -0.052 0.000 1.060 533 V CB 1.103 32.894 31.823 -0.054 0.000 0.842 533 V HN 0.156 nan 8.190 nan 0.000 0.445 534 V N 3.580 123.464 119.914 -0.050 0.000 2.432 534 V HA 0.361 4.481 4.120 -0.000 0.000 0.275 534 V C -1.874 174.164 176.094 -0.093 0.000 1.043 534 V CA -1.475 60.803 62.300 -0.036 0.000 0.925 534 V CB 1.068 32.883 31.823 -0.013 0.000 0.985 534 V HN 0.342 nan 8.190 nan 0.000 0.466 535 P HA 0.182 nan 4.420 nan 0.000 0.271 535 P C 0.084 177.160 177.300 -0.374 0.000 1.244 535 P CA -0.338 62.556 63.100 -0.343 0.000 0.793 535 P CB 0.504 31.809 31.700 -0.659 0.000 0.984 536 L N 0.654 121.649 121.223 -0.379 0.000 2.821 536 L HA 0.214 4.554 4.340 -0.000 0.000 0.239 536 L C 0.059 176.803 176.870 -0.211 0.000 1.391 536 L CA -0.336 54.363 54.840 -0.234 0.000 1.231 536 L CB -2.408 nan 42.059 nan 0.000 1.598 536 L HN 0.240 nan 8.230 nan 0.000 0.428 537 Y N -0.012 120.283 120.300 -0.009 0.000 2.436 537 Y HA 0.270 4.819 4.550 -0.000 0.000 0.336 537 Y C 1.424 177.308 175.900 -0.026 0.000 1.049 537 Y CA -0.343 57.749 58.100 -0.013 0.000 1.294 537 Y CB 0.458 38.911 38.460 -0.011 0.000 1.179 537 Y HN 0.502 nan 8.280 nan 0.000 0.520 538 D N 1.651 122.125 120.400 0.122 0.000 2.097 538 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 538 D C 2.069 178.378 176.300 0.014 0.000 0.989 538 D CA 1.235 55.265 54.000 0.049 0.000 0.827 538 D CB 0.146 40.970 40.800 0.039 0.000 0.966 538 D HN 0.535 nan 8.370 nan 0.000 0.456 539 L N 0.654 121.879 121.223 0.004 0.000 2.093 539 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 539 L C 2.114 178.896 176.870 -0.148 0.000 1.085 539 L CA 1.125 55.928 54.840 -0.061 0.000 0.755 539 L CB -0.628 41.400 42.059 -0.053 0.000 0.904 539 L HN -0.011 nan 8.230 nan 0.000 0.435 540 L N -1.138 120.013 121.223 -0.120 0.000 2.056 540 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 540 L C 2.212 178.985 176.870 -0.163 0.000 1.078 540 L CA 1.636 56.348 54.840 -0.214 0.000 0.749 540 L CB -0.371 41.661 42.059 -0.044 0.000 0.901 540 L HN 0.250 nan 8.230 nan 0.000 0.433 541 L N -0.761 120.438 121.223 -0.041 0.000 2.201 541 L HA -0.157 4.182 4.340 -0.000 0.000 0.212 541 L C 2.479 179.339 176.870 -0.017 0.000 1.105 541 L CA 1.274 56.112 54.840 -0.003 0.000 0.775 541 L CB -0.617 41.453 42.059 0.019 0.000 0.913 541 L HN 0.422 nan 8.230 nan 0.000 0.440 542 E N 0.501 120.668 120.200 -0.056 0.000 2.031 542 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 542 E C 2.368 178.928 176.600 -0.067 0.000 0.994 542 E CA 1.259 57.633 56.400 -0.043 0.000 0.800 542 E CB 0.088 29.756 29.700 -0.052 0.000 0.752 542 E HN 0.297 nan 8.360 nan 0.000 0.447 543 M N 0.433 119.883 119.600 -0.249 0.000 2.159 543 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 543 M C 2.486 178.796 176.300 0.017 0.000 1.063 543 M CA 0.851 55.919 55.300 -0.386 0.000 1.110 543 M CB -0.902 30.871 32.600 -1.378 0.000 1.374 543 M HN 0.263 nan 8.290 nan 0.000 0.411 544 L N 1.109 122.346 121.223 0.023 0.000 2.056 544 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 544 L C 1.681 178.727 176.870 0.294 0.000 1.078 544 L CA 2.003 57.020 54.840 0.294 0.000 0.749 544 L CB -0.833 41.378 42.059 0.253 0.000 0.901 544 L HN 0.148 nan 8.230 nan 0.000 0.433 545 D N 0.205 120.721 120.400 0.193 0.000 2.144 545 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 545 D C 2.281 178.690 176.300 0.183 0.000 0.984 545 D CA 1.385 55.490 54.000 0.176 0.000 0.834 545 D CB -0.304 40.566 40.800 0.117 0.000 0.955 545 D HN 0.499 nan 8.370 nan 0.000 0.465 546 A N 0.990 123.932 122.820 0.203 0.000 1.927 546 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 546 A C 1.988 179.626 177.584 0.091 0.000 1.185 546 A CA 1.660 53.795 52.037 0.165 0.000 0.639 546 A CB -0.896 18.230 19.000 0.210 0.000 0.820 546 A HN 0.388 nan 8.150 nan 0.000 0.451 547 H N -0.499 118.674 119.070 0.171 0.000 2.326 547 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 547 H C 0.829 176.190 175.328 0.055 0.000 1.081 547 H CA 1.002 57.126 56.048 0.126 0.000 1.334 547 H CB -0.059 29.798 29.762 0.159 0.000 1.385 547 H HN 0.357 nan 8.280 nan 0.000 0.504 548 R N 0.000 120.595 120.500 0.159 0.000 2.786 548 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 548 R CA 0.000 56.116 56.100 0.026 0.000 0.921 548 R CB 0.000 30.305 30.300 0.008 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535