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_A 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 0.000 174.623 174.600 0.038 0.000 1.055 305 S CA 0.000 58.225 58.200 0.041 0.000 1.107 305 S CB 0.000 63.287 63.200 0.146 0.000 0.593 306 L N 4.445 125.682 121.223 0.024 0.000 1.997 306 L HA 0.100 4.440 4.340 -0.000 0.000 0.216 306 L C 3.119 179.999 176.870 0.017 0.000 1.074 306 L CA 3.411 58.259 54.840 0.013 0.000 0.763 306 L CB -2.629 39.434 42.059 0.006 0.000 0.890 306 L HN 1.574 nan 8.230 nan 0.000 0.434 307 A N -0.256 122.582 122.820 0.031 0.000 1.893 307 A HA -0.297 4.023 4.320 -0.000 0.000 0.222 307 A C 2.266 179.856 177.584 0.009 0.000 1.309 307 A CA 2.310 54.358 52.037 0.019 0.000 0.681 307 A CB -1.044 17.978 19.000 0.037 0.000 0.842 307 A HN 0.773 nan 8.150 nan 0.000 0.468 308 L N -0.296 120.944 121.223 0.029 0.000 2.633 308 L HA -0.084 4.256 4.340 -0.000 0.000 0.235 308 L C 1.903 178.777 176.870 0.007 0.000 1.163 308 L CA 1.085 55.935 54.840 0.017 0.000 0.859 308 L CB -0.400 41.682 42.059 0.039 0.000 0.973 308 L HN 0.429 nan 8.230 nan 0.000 0.451 309 S N -0.960 114.741 115.700 0.003 0.000 2.539 309 S HA 0.212 4.682 4.470 -0.000 0.000 0.226 309 S C 0.722 175.313 174.600 -0.015 0.000 1.054 309 S CA -0.432 57.765 58.200 -0.005 0.000 0.910 309 S CB 0.193 63.392 63.200 -0.002 0.000 0.818 309 S HN 0.098 nan 8.310 nan 0.000 0.490 310 L N 2.936 124.149 121.223 -0.016 0.000 2.492 310 L HA 0.219 4.559 4.340 -0.000 0.000 0.280 310 L C 1.024 177.869 176.870 -0.041 0.000 1.240 310 L CA -0.069 54.756 54.840 -0.026 0.000 0.831 310 L CB -0.464 41.581 42.059 -0.024 0.000 1.100 310 L HN 0.126 nan 8.230 nan 0.000 0.505 311 T N -1.639 112.881 114.554 -0.056 0.000 2.902 311 T HA 0.544 4.894 4.350 -0.000 0.000 0.280 311 T C 1.182 175.805 174.700 -0.127 0.000 0.992 311 T CA -0.356 61.688 62.100 -0.093 0.000 1.015 311 T CB 1.482 70.293 68.868 -0.094 0.000 1.044 311 T HN 0.665 nan 8.240 nan 0.000 0.520 312 A N 1.144 123.833 122.820 -0.218 0.000 1.927 312 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 312 A C 2.057 179.548 177.584 -0.155 0.000 1.185 312 A CA 2.037 53.934 52.037 -0.233 0.000 0.639 312 A CB -1.095 17.630 19.000 -0.458 0.000 0.820 312 A HN 0.945 nan 8.150 nan 0.000 0.451 313 D N -0.570 119.719 120.400 -0.186 0.000 2.117 313 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 313 D C 2.286 178.575 176.300 -0.019 0.000 0.987 313 D CA 1.607 55.584 54.000 -0.039 0.000 0.829 313 D CB -0.343 40.449 40.800 -0.015 0.000 0.961 313 D HN 0.708 nan 8.370 nan 0.000 0.460 314 Q N -0.055 119.724 119.800 -0.035 0.000 2.079 314 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 314 Q C 2.182 178.172 176.000 -0.016 0.000 0.974 314 Q CA 0.928 56.720 55.803 -0.019 0.000 0.840 314 Q CB -0.198 28.526 28.738 -0.023 0.000 0.898 314 Q HN 0.178 nan 8.270 nan 0.000 0.430 315 M N 0.958 120.542 119.600 -0.026 0.000 2.082 315 M HA -0.192 4.288 4.480 -0.000 0.000 0.258 315 M C 2.087 178.381 176.300 -0.010 0.000 1.071 315 M CA 1.563 56.850 55.300 -0.022 0.000 1.103 315 M CB -0.407 32.176 32.600 -0.028 0.000 1.307 315 M HN 0.027 nan 8.290 nan 0.000 0.409 316 V N 0.094 120.008 119.914 0.001 0.000 2.282 316 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 316 V C 2.317 178.419 176.094 0.013 0.000 1.057 316 V CA 2.247 64.554 62.300 0.011 0.000 1.032 316 V CB -1.367 30.477 31.823 0.035 0.000 0.645 316 V HN 0.701 nan 8.190 nan 0.000 0.447 317 S N 0.829 116.538 115.700 0.015 0.000 2.371 317 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 317 S C 2.218 176.829 174.600 0.017 0.000 1.029 317 S CA 1.124 59.335 58.200 0.020 0.000 0.978 317 S CB -0.661 62.550 63.200 0.018 0.000 0.833 317 S HN 0.619 nan 8.310 nan 0.000 0.466 318 A N 2.350 125.174 122.820 0.006 0.000 1.892 318 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 318 A C 2.258 179.846 177.584 0.007 0.000 1.188 318 A CA 1.577 53.614 52.037 0.000 0.000 0.631 318 A CB -0.993 17.998 19.000 -0.015 0.000 0.822 318 A HN 0.477 nan 8.150 nan 0.000 0.447 319 L N -0.975 120.252 121.223 0.006 0.000 2.046 319 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 319 L C 2.615 179.521 176.870 0.060 0.000 1.077 319 L CA 1.039 55.897 54.840 0.029 0.000 0.747 319 L CB -0.523 41.539 42.059 0.005 0.000 0.896 319 L HN 0.376 nan 8.230 nan 0.000 0.432 320 L N -0.376 120.870 121.223 0.038 0.000 2.079 320 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 320 L C 2.126 179.038 176.870 0.069 0.000 1.081 320 L CA 1.139 56.009 54.840 0.049 0.000 0.752 320 L CB -0.415 41.668 42.059 0.040 0.000 0.896 320 L HN 0.295 nan 8.230 nan 0.000 0.433 321 D N -0.324 120.113 120.400 0.061 0.000 2.149 321 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 321 D C 2.139 178.495 176.300 0.093 0.000 0.972 321 D CA 1.215 55.255 54.000 0.065 0.000 0.835 321 D CB 0.098 40.924 40.800 0.044 0.000 0.966 321 D HN 0.270 nan 8.370 nan 0.000 0.476 322 A N 0.727 123.617 122.820 0.117 0.000 2.121 322 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 322 A C 0.904 178.683 177.584 0.325 0.000 1.154 322 A CA 0.453 52.603 52.037 0.188 0.000 0.679 322 A CB -0.227 18.844 19.000 0.119 0.000 0.795 322 A HN 0.028 nan 8.150 nan 0.000 0.458 323 E N 1.229 121.568 120.200 0.231 0.000 2.708 323 E HA 0.028 4.378 4.350 -0.000 0.000 0.260 323 E C -2.057 174.621 176.600 0.130 0.000 0.937 323 E CA -0.608 55.876 56.400 0.140 0.000 0.953 323 E CB 0.206 29.963 29.700 0.094 0.000 0.915 323 E HN 0.393 nan 8.360 nan 0.000 0.487 324 P HA 0.262 nan 4.420 nan 0.000 0.276 324 P C -2.364 174.971 177.300 0.057 0.000 1.261 324 P CA -1.189 61.978 63.100 0.111 0.000 0.800 324 P CB -0.352 31.398 31.700 0.083 0.000 1.066 325 P HA 0.186 nan 4.420 nan 0.000 0.274 325 P C -0.328 176.913 177.300 -0.098 0.000 1.246 325 P CA -0.189 62.906 63.100 -0.009 0.000 0.795 325 P CB 0.264 31.960 31.700 -0.007 0.000 1.006 326 I N -0.116 120.390 120.570 -0.106 0.000 2.325 326 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 326 I C 0.135 176.106 176.117 -0.243 0.000 1.019 326 I CA -0.939 60.255 61.300 -0.178 0.000 1.302 326 I CB -0.508 37.363 38.000 -0.216 0.000 1.401 326 I HN 0.200 nan 8.210 nan 0.000 0.485 327 L N 5.724 126.803 121.223 -0.239 0.000 2.479 327 L HA 0.374 4.714 4.340 -0.000 0.000 0.249 327 L C -0.591 176.130 176.870 -0.249 0.000 1.178 327 L CA -0.545 54.188 54.840 -0.179 0.000 0.811 327 L CB 0.339 42.310 42.059 -0.147 0.000 1.187 327 L HN 0.459 nan 8.230 nan 0.000 0.480 328 Y N -0.580 119.704 120.300 -0.028 0.000 2.429 328 Y HA 0.212 4.762 4.550 -0.000 0.000 0.342 328 Y C 0.542 176.445 175.900 0.004 0.000 1.004 328 Y CA -0.249 57.847 58.100 -0.006 0.000 1.075 328 Y CB 2.121 40.581 38.460 -0.001 0.000 1.214 328 Y HN 0.505 nan 8.280 nan 0.000 0.455 329 S N 2.818 118.616 115.700 0.163 0.000 2.576 329 S HA 0.067 4.537 4.470 -0.000 0.000 0.276 329 S C 0.083 174.751 174.600 0.113 0.000 1.339 329 S CA -0.851 57.415 58.200 0.110 0.000 1.039 329 S CB 0.380 63.644 63.200 0.107 0.000 0.902 329 S HN 0.753 nan 8.310 nan 0.000 0.516 338 S N 0.784 116.615 115.700 0.218 0.000 2.588 338 S HA 0.489 4.959 4.470 -0.000 0.000 0.275 338 S C 0.699 175.326 174.600 0.044 0.000 1.130 338 S CA -0.463 57.795 58.200 0.097 0.000 0.855 338 S CB 2.556 65.798 63.200 0.070 0.000 1.116 338 S HN 0.752 nan 8.310 nan 0.000 0.472 339 E N 1.933 122.139 120.200 0.010 0.000 2.082 339 E HA -0.319 4.031 4.350 -0.000 0.000 0.215 339 E C 2.015 178.613 176.600 -0.004 0.000 1.048 339 E CA 2.321 58.713 56.400 -0.014 0.000 0.869 339 E CB -0.758 28.933 29.700 -0.015 0.000 0.773 339 E HN 0.821 nan 8.360 nan 0.000 0.466 340 A N 0.549 123.373 122.820 0.007 0.000 1.883 340 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 340 A C 2.495 180.100 177.584 0.035 0.000 1.186 340 A CA 2.792 54.836 52.037 0.012 0.000 0.624 340 A CB -1.224 17.782 19.000 0.009 0.000 0.822 340 A HN 0.512 nan 8.150 nan 0.000 0.444 341 S N -1.006 114.733 115.700 0.065 0.000 2.368 341 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 341 S C 2.132 176.800 174.600 0.113 0.000 1.030 341 S CA 1.848 60.115 58.200 0.111 0.000 0.999 341 S CB -0.444 62.852 63.200 0.160 0.000 0.844 341 S HN 0.539 nan 8.310 nan 0.000 0.459 342 M N 0.207 119.832 119.600 0.042 0.000 2.077 342 M HA 0.010 4.490 4.480 -0.000 0.000 0.261 342 M C 2.214 178.460 176.300 -0.090 0.000 1.070 342 M CA 1.549 56.773 55.300 -0.127 0.000 1.125 342 M CB -0.209 32.194 32.600 -0.327 0.000 1.339 342 M HN 0.283 nan 8.290 nan 0.000 0.409 343 M N 0.141 119.717 119.600 -0.040 0.000 2.106 343 M HA -0.146 4.334 4.480 -0.000 0.000 0.259 343 M C 2.261 178.586 176.300 0.042 0.000 1.068 343 M CA 1.943 57.246 55.300 0.004 0.000 1.100 343 M CB -2.161 30.453 32.600 0.024 0.000 1.351 343 M HN 0.505 nan 8.290 nan 0.000 0.404 344 G N 0.379 109.216 108.800 0.061 0.000 2.514 344 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 344 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 344 G C 1.598 176.570 174.900 0.120 0.000 1.198 344 G CA 1.100 46.272 45.100 0.120 0.000 0.780 344 G HN 0.409 nan 8.290 nan 0.000 0.565 345 L N 0.160 121.423 121.223 0.066 0.000 1.971 345 L HA -0.089 4.251 4.340 -0.000 0.000 0.215 345 L C 2.986 179.838 176.870 -0.031 0.000 1.072 345 L CA 1.081 55.942 54.840 0.034 0.000 0.758 345 L CB -0.652 41.423 42.059 0.026 0.000 0.889 345 L HN 0.172 nan 8.230 nan 0.000 0.433 346 L N -1.149 120.007 121.223 -0.111 0.000 1.990 346 L HA -0.309 4.031 4.340 -0.000 0.000 0.213 346 L C 2.679 179.536 176.870 -0.022 0.000 1.072 346 L CA 2.007 56.745 54.840 -0.170 0.000 0.755 346 L CB -0.926 40.980 42.059 -0.256 0.000 0.889 346 L HN 0.336 nan 8.230 nan 0.000 0.432 347 T N -0.633 113.949 114.554 0.047 0.000 2.746 347 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 347 T C 1.783 176.474 174.700 -0.016 0.000 1.039 347 T CA 1.606 63.777 62.100 0.118 0.000 1.142 347 T CB -0.272 68.726 68.868 0.217 0.000 0.866 347 T HN 0.373 nan 8.240 nan 0.000 0.444 348 N N 0.735 119.380 118.700 -0.092 0.000 2.084 348 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 348 N C 2.090 177.428 175.510 -0.288 0.000 1.030 348 N CA 1.213 53.980 53.050 -0.471 0.000 0.849 348 N CB -0.303 38.095 38.487 -0.147 0.000 1.012 348 N HN 0.280 nan 8.380 nan 0.000 0.423 349 L N 1.603 122.760 121.223 -0.110 0.000 2.012 349 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 349 L C 2.473 179.327 176.870 -0.027 0.000 1.073 349 L CA 2.028 56.841 54.840 -0.046 0.000 0.748 349 L CB -1.098 40.967 42.059 0.009 0.000 0.891 349 L HN 0.229 nan 8.230 nan 0.000 0.431 350 A N -0.607 122.219 122.820 0.010 0.000 1.865 350 A HA -0.333 3.987 4.320 -0.000 0.000 0.217 350 A C 2.131 179.720 177.584 0.009 0.000 1.191 350 A CA 2.078 54.162 52.037 0.078 0.000 0.623 350 A CB -1.294 17.809 19.000 0.173 0.000 0.826 350 A HN 0.598 nan 8.150 nan 0.000 0.444 351 D N -1.073 119.263 120.400 -0.106 0.000 2.158 351 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 351 D C 2.187 178.432 176.300 -0.093 0.000 0.995 351 D CA 1.637 55.545 54.000 -0.153 0.000 0.846 351 D CB -0.057 40.525 40.800 -0.364 0.000 0.941 351 D HN 0.430 nan 8.370 nan 0.000 0.456 352 R N -0.072 120.374 120.500 -0.091 0.000 2.062 352 R HA -0.046 4.294 4.340 -0.000 0.000 0.229 352 R C 2.292 178.646 176.300 0.090 0.000 1.128 352 R CA 1.259 57.359 56.100 -0.000 0.000 0.960 352 R CB -0.258 30.025 30.300 -0.028 0.000 0.855 352 R HN 0.436 nan 8.270 nan 0.000 0.432 353 E N 0.915 121.144 120.200 0.048 0.000 2.204 353 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 353 E C 2.069 178.753 176.600 0.141 0.000 0.990 353 E CA 0.739 57.185 56.400 0.077 0.000 0.821 353 E CB -0.170 29.554 29.700 0.041 0.000 0.750 353 E HN 0.284 nan 8.360 nan 0.000 0.477 354 L N 0.661 121.947 121.223 0.104 0.000 2.079 354 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 354 L C 2.438 179.364 176.870 0.093 0.000 1.081 354 L CA 0.863 55.757 54.840 0.089 0.000 0.752 354 L CB -0.342 41.718 42.059 0.002 0.000 0.896 354 L HN 0.048 nan 8.230 nan 0.000 0.433 355 V N -0.895 119.075 119.914 0.094 0.000 2.261 355 V HA -0.343 3.777 4.120 -0.000 0.000 0.246 355 V C 2.433 178.535 176.094 0.013 0.000 1.047 355 V CA 1.870 64.192 62.300 0.036 0.000 1.015 355 V CB -0.875 30.957 31.823 0.015 0.000 0.642 355 V HN 0.482 nan 8.190 nan 0.000 0.446 356 H N -0.929 118.170 119.070 0.048 0.000 2.387 356 H HA -0.219 4.337 4.556 -0.000 0.000 0.299 356 H C 2.324 177.720 175.328 0.113 0.000 1.099 356 H CA 2.139 58.227 56.048 0.067 0.000 1.315 356 H CB -0.141 29.647 29.762 0.043 0.000 1.380 356 H HN 0.368 nan 8.280 nan 0.000 0.513 357 M N 0.768 120.498 119.600 0.217 0.000 2.073 357 M HA -0.196 4.284 4.480 -0.000 0.000 0.258 357 M C 2.270 178.744 176.300 0.289 0.000 1.070 357 M CA 1.648 57.092 55.300 0.239 0.000 1.103 357 M CB -0.159 32.558 32.600 0.194 0.000 1.321 357 M HN 0.142 nan 8.290 nan 0.000 0.405 358 I N 0.442 121.111 120.570 0.165 0.000 2.151 358 I HA -0.395 3.775 4.170 -0.000 0.000 0.243 358 I C 2.136 178.293 176.117 0.068 0.000 1.080 358 I CA 1.440 62.801 61.300 0.103 0.000 1.339 358 I CB -0.950 37.088 38.000 0.064 0.000 1.039 358 I HN 0.443 nan 8.210 nan 0.000 0.409 359 N N 0.138 118.880 118.700 0.070 0.000 2.069 359 N HA -0.254 4.486 4.740 -0.000 0.000 0.191 359 N C 1.594 177.144 175.510 0.067 0.000 1.031 359 N CA 1.759 54.837 53.050 0.046 0.000 0.852 359 N CB -0.510 37.991 38.487 0.023 0.000 1.018 359 N HN 0.516 nan 8.380 nan 0.000 0.423 360 W N 2.316 123.586 121.300 -0.051 0.000 2.335 360 W HA -0.138 4.522 4.660 -0.000 0.000 0.311 360 W C 2.390 178.816 176.519 -0.156 0.000 1.213 360 W CA 2.277 59.579 57.345 -0.071 0.000 1.274 360 W CB -0.593 28.837 29.460 -0.050 0.000 1.148 360 W HN 0.082 nan 8.180 nan 0.000 0.498 361 A N 1.081 123.634 122.820 -0.444 0.000 1.917 361 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 361 A C 2.012 179.042 177.584 -0.923 0.000 1.182 361 A CA 2.187 53.565 52.037 -1.098 0.000 0.633 361 A CB -0.860 17.632 19.000 -0.847 0.000 0.819 361 A HN 0.273 nan 8.150 nan 0.000 0.448 362 K N -0.372 119.812 120.400 -0.360 0.000 2.281 362 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 362 K C 1.428 177.959 176.600 -0.115 0.000 1.046 362 K CA 0.928 57.172 56.287 -0.072 0.000 0.938 362 K CB -0.177 32.327 32.500 0.007 0.000 0.737 362 K HN 0.560 nan 8.250 nan 0.000 0.458 363 R N 0.386 120.734 120.500 -0.254 0.000 2.334 363 R HA 0.139 4.479 4.340 -0.000 0.000 0.216 363 R C 0.364 176.501 176.300 -0.271 0.000 0.905 363 R CA -0.049 55.931 56.100 -0.199 0.000 1.064 363 R CB -0.205 30.001 30.300 -0.157 0.000 1.046 363 R HN -0.136 nan 8.270 nan 0.000 0.508 364 V N 4.981 124.631 119.914 -0.441 0.000 2.439 364 V HA 0.127 4.247 4.120 -0.000 0.000 0.271 364 V C -2.035 173.979 176.094 -0.134 0.000 1.040 364 V CA -1.625 60.449 62.300 -0.378 0.000 1.002 364 V CB 0.789 32.240 31.823 -0.620 0.000 1.000 364 V HN -0.020 nan 8.190 nan 0.000 0.477 365 P HA 0.049 nan 4.420 nan 0.000 0.259 365 P C 1.062 178.377 177.300 0.024 0.000 1.163 365 P CA 1.795 64.884 63.100 -0.019 0.000 0.760 365 P CB 0.251 31.936 31.700 -0.025 0.000 0.762 366 G N 2.566 111.417 108.800 0.085 0.000 2.268 366 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.240 366 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.240 366 G C 0.872 175.909 174.900 0.228 0.000 1.010 366 G CA 0.212 45.425 45.100 0.189 0.000 0.618 366 G HN 0.490 nan 8.290 nan 0.000 0.516 367 F N 1.636 121.582 119.950 -0.006 0.000 2.069 367 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 367 F C 2.635 178.427 175.800 -0.013 0.000 1.113 367 F CA 2.560 60.544 58.000 -0.027 0.000 1.214 367 F CB -0.491 38.437 39.000 -0.120 0.000 0.978 367 F HN 0.101 nan 8.300 nan 0.000 0.474 368 V N 0.491 120.438 119.914 0.055 0.000 2.867 368 V HA -0.253 3.867 4.120 -0.000 0.000 0.260 368 V C 1.455 177.477 176.094 -0.121 0.000 1.099 368 V CA 2.049 64.320 62.300 -0.048 0.000 1.122 368 V CB -0.732 31.110 31.823 0.031 0.000 0.708 368 V HN 0.330 nan 8.190 nan 0.000 0.490 369 D N -0.302 120.037 120.400 -0.102 0.000 2.371 369 D HA 0.049 4.689 4.640 -0.000 0.000 0.221 369 D C 0.792 176.942 176.300 -0.249 0.000 0.986 369 D CA 0.407 54.292 54.000 -0.192 0.000 0.899 369 D CB 0.066 40.676 40.800 -0.317 0.000 0.902 369 D HN 0.355 nan 8.370 nan 0.000 0.530 370 L N 0.893 121.964 121.223 -0.253 0.000 2.439 370 L HA 0.175 4.515 4.340 -0.000 0.000 0.259 370 L C 1.099 177.810 176.870 -0.264 0.000 1.129 370 L CA -0.676 53.999 54.840 -0.275 0.000 0.803 370 L CB 0.727 42.597 42.059 -0.314 0.000 1.161 370 L HN -0.072 nan 8.230 nan 0.000 0.462 371 T N -1.568 112.843 114.554 -0.238 0.000 2.900 371 T HA 0.140 4.490 4.350 -0.000 0.000 0.307 371 T C 1.415 176.010 174.700 -0.175 0.000 1.065 371 T CA -0.588 61.410 62.100 -0.169 0.000 1.105 371 T CB 0.653 69.452 68.868 -0.116 0.000 0.979 371 T HN 0.449 nan 8.240 nan 0.000 0.544 372 L N 0.779 121.904 121.223 -0.164 0.000 2.051 372 L HA -0.219 4.121 4.340 -0.000 0.000 0.214 372 L C 2.731 179.447 176.870 -0.257 0.000 1.076 372 L CA 1.930 56.636 54.840 -0.223 0.000 0.758 372 L CB -0.804 41.103 42.059 -0.252 0.000 0.890 372 L HN 0.829 nan 8.230 nan 0.000 0.433 373 H N -0.910 118.098 119.070 -0.103 0.000 2.389 373 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 373 H C 1.963 177.241 175.328 -0.084 0.000 1.081 373 H CA 1.335 57.309 56.048 -0.124 0.000 1.345 373 H CB 0.024 29.759 29.762 -0.045 0.000 1.393 373 H HN 0.277 nan 8.280 nan 0.000 0.520 374 D N 0.429 120.875 120.400 0.077 0.000 2.144 374 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 374 D C 1.994 178.353 176.300 0.098 0.000 0.984 374 D CA 0.984 55.061 54.000 0.128 0.000 0.834 374 D CB -0.156 40.475 40.800 -0.282 0.000 0.955 374 D HN 0.532 nan 8.370 nan 0.000 0.465 375 Q N 0.191 119.905 119.800 -0.142 0.000 2.020 375 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 375 Q C 2.449 178.529 176.000 0.133 0.000 0.982 375 Q CA 1.105 56.784 55.803 -0.208 0.000 0.838 375 Q CB -0.107 28.388 28.738 -0.405 0.000 0.899 375 Q HN 0.171 nan 8.270 nan 0.000 0.423 376 V N 0.643 120.566 119.914 0.015 0.000 2.324 376 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 376 V C 1.808 177.939 176.094 0.062 0.000 1.060 376 V CA 2.337 64.642 62.300 0.007 0.000 1.042 376 V CB -0.976 30.771 31.823 -0.126 0.000 0.650 376 V HN 0.399 nan 8.190 nan 0.000 0.450 377 H N 0.088 119.274 119.070 0.194 0.000 2.253 377 H HA -0.150 4.406 4.556 -0.000 0.000 0.296 377 H C 2.278 177.736 175.328 0.218 0.000 1.074 377 H CA 2.103 58.275 56.048 0.205 0.000 1.263 377 H CB -0.356 29.559 29.762 0.256 0.000 1.363 377 H HN 0.252 nan 8.280 nan 0.000 0.489 378 L N 0.177 121.630 121.223 0.383 0.000 2.051 378 L HA -0.257 4.083 4.340 -0.000 0.000 0.214 378 L C 2.473 179.542 176.870 0.332 0.000 1.076 378 L CA 1.070 56.105 54.840 0.325 0.000 0.758 378 L CB -0.674 41.620 42.059 0.392 0.000 0.890 378 L HN 0.277 nan 8.230 nan 0.000 0.433 379 L N -0.255 121.182 121.223 0.357 0.000 1.970 379 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 379 L C 2.703 179.793 176.870 0.367 0.000 1.071 379 L CA 1.574 56.611 54.840 0.327 0.000 0.751 379 L CB -0.452 41.773 42.059 0.276 0.000 0.889 379 L HN 0.283 nan 8.230 nan 0.000 0.432 380 E N -1.110 119.279 120.200 0.315 0.000 2.097 380 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 380 E C 2.274 179.189 176.600 0.525 0.000 1.000 380 E CA 1.660 58.287 56.400 0.379 0.000 0.804 380 E CB -0.270 29.576 29.700 0.244 0.000 0.740 380 E HN 0.538 nan 8.360 nan 0.000 0.454 381 C N 0.046 119.553 119.300 0.345 0.000 2.453 381 C HA -0.013 4.447 4.460 -0.000 0.000 0.277 381 C C 2.511 177.701 174.990 0.333 0.000 1.262 381 C CA 1.110 60.297 59.018 0.283 0.000 1.718 381 C CB -0.531 27.295 27.740 0.143 0.000 2.031 381 C HN 0.492 nan 8.230 nan 0.000 0.480 382 A N 0.473 123.461 122.820 0.280 0.000 2.387 382 A HA 0.141 4.461 4.320 -0.000 0.000 0.234 382 A C 1.685 179.354 177.584 0.142 0.000 1.253 382 A CA 0.043 52.180 52.037 0.167 0.000 0.894 382 A CB -0.675 18.430 19.000 0.175 0.000 0.963 382 A HN 0.862 nan 8.150 nan 0.000 0.508 383 W N -0.482 120.906 121.300 0.148 0.000 2.301 383 W HA -0.284 4.376 4.660 0.000 0.000 0.325 383 W C 1.133 177.684 176.519 0.053 0.000 1.250 383 W CA 1.500 58.907 57.345 0.103 0.000 1.261 383 W CB -1.267 28.262 29.460 0.116 0.000 1.157 383 W HN 0.304 nan 8.180 nan 0.000 0.473 384 L N 1.993 122.539 121.223 -1.129 0.000 2.131 384 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 384 L C 2.616 179.233 176.870 -0.422 0.000 1.092 384 L CA 2.170 56.408 54.840 -1.003 0.000 0.759 384 L CB -0.994 40.175 42.059 -1.483 0.000 0.903 384 L HN 0.077 nan 8.230 nan 0.000 0.435 385 E N -0.594 119.425 120.200 -0.301 0.000 2.031 385 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 385 E C 2.175 178.726 176.600 -0.081 0.000 0.994 385 E CA 1.517 57.827 56.400 -0.150 0.000 0.800 385 E CB -0.090 29.562 29.700 -0.080 0.000 0.752 385 E HN 0.392 nan 8.360 nan 0.000 0.447 386 I N 1.181 121.725 120.570 -0.045 0.000 2.118 386 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 386 I C 2.518 178.605 176.117 -0.050 0.000 1.070 386 I CA 1.452 62.722 61.300 -0.050 0.000 1.327 386 I CB -1.323 36.648 38.000 -0.048 0.000 1.034 386 I HN 0.215 nan 8.210 nan 0.000 0.405 387 L N -0.301 120.911 121.223 -0.019 0.000 2.079 387 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 387 L C 2.778 179.635 176.870 -0.021 0.000 1.081 387 L CA 1.446 56.290 54.840 0.007 0.000 0.752 387 L CB -0.337 41.763 42.059 0.068 0.000 0.896 387 L HN 0.254 nan 8.230 nan 0.000 0.433 388 M N -1.058 118.506 119.600 -0.061 0.000 2.200 388 M HA -0.194 4.286 4.480 -0.000 0.000 0.265 388 M C 2.356 178.645 176.300 -0.018 0.000 1.066 388 M CA 1.636 56.892 55.300 -0.073 0.000 1.127 388 M CB -0.348 32.181 32.600 -0.117 0.000 1.379 388 M HN 0.221 nan 8.290 nan 0.000 0.420 389 I N 0.732 121.330 120.570 0.047 0.000 2.493 389 I HA -0.147 4.023 4.170 -0.000 0.000 0.254 389 I C 2.210 178.519 176.117 0.320 0.000 1.160 389 I CA 1.229 62.654 61.300 0.208 0.000 1.445 389 I CB -0.256 37.893 38.000 0.248 0.000 1.086 389 I HN 0.252 nan 8.210 nan 0.000 0.433 390 G N 1.036 109.968 108.800 0.219 0.000 2.433 390 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 390 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 390 G C 1.531 176.475 174.900 0.073 0.000 1.186 390 G CA 0.930 46.170 45.100 0.233 0.000 0.779 390 G HN 0.399 nan 8.290 nan 0.000 0.543 391 L N 0.927 122.122 121.223 -0.046 0.000 2.012 391 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 391 L C 2.904 179.650 176.870 -0.206 0.000 1.073 391 L CA 1.673 56.382 54.840 -0.218 0.000 0.748 391 L CB -0.791 41.063 42.059 -0.343 0.000 0.891 391 L HN 0.087 nan 8.230 nan 0.000 0.431 392 V N -0.380 119.474 119.914 -0.100 0.000 2.282 392 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 392 V C 2.233 178.355 176.094 0.046 0.000 1.057 392 V CA 2.439 64.703 62.300 -0.060 0.000 1.032 392 V CB -1.023 30.776 31.823 -0.040 0.000 0.645 392 V HN 0.816 nan 8.190 nan 0.000 0.447 393 W N 2.485 123.736 121.300 -0.081 0.000 2.355 393 W HA -0.225 4.435 4.660 -0.000 0.000 0.309 393 W C 2.554 178.880 176.519 -0.321 0.000 1.206 393 W CA 1.983 59.167 57.345 -0.269 0.000 1.284 393 W CB -0.200 28.713 29.460 -0.911 0.000 1.145 393 W HN 0.305 nan 8.180 nan 0.000 0.502 394 R N 0.166 120.380 120.500 -0.477 0.000 2.280 394 R HA 0.050 4.390 4.340 -0.000 0.000 0.207 394 R C 1.711 177.718 176.300 -0.489 0.000 1.043 394 R CA 1.279 57.029 56.100 -0.583 0.000 1.006 394 R CB -0.641 29.447 30.300 -0.354 0.000 0.885 394 R HN -0.085 nan 8.270 nan 0.000 0.467 395 S N 0.642 116.110 115.700 -0.387 0.000 2.556 395 S HA 0.144 4.614 4.470 -0.000 0.000 0.216 395 S C 1.429 175.904 174.600 -0.210 0.000 0.970 395 S CA -0.209 57.787 58.200 -0.340 0.000 0.912 395 S CB 0.033 63.039 63.200 -0.323 0.000 0.790 395 S HN 0.233 nan 8.310 nan 0.000 0.504 396 M N 1.483 120.940 119.600 -0.238 0.000 2.110 396 M HA -0.194 4.286 4.480 -0.000 0.000 0.257 396 M C 0.802 177.052 176.300 -0.083 0.000 1.071 396 M CA 1.658 56.865 55.300 -0.155 0.000 1.096 396 M CB -0.181 32.253 32.600 -0.278 0.000 1.300 396 M HN 0.063 nan 8.290 nan 0.000 0.411 397 E N -0.671 119.496 120.200 -0.054 0.000 2.321 397 E HA 0.005 4.355 4.350 -0.000 0.000 0.189 397 E C -0.773 175.831 176.600 0.006 0.000 1.125 397 E CA 0.341 56.723 56.400 -0.031 0.000 1.005 397 E CB -0.309 29.335 29.700 -0.093 0.000 1.140 397 E HN 0.460 nan 8.360 nan 0.000 0.457 398 H N -0.997 117.995 119.070 -0.131 0.000 2.439 398 H HA 0.268 4.824 4.556 -0.000 0.000 0.228 398 H C -2.538 172.736 175.328 -0.090 0.000 1.423 398 H CA -2.918 53.068 56.048 -0.103 0.000 1.386 398 H CB 0.109 29.805 29.762 -0.110 0.000 1.641 398 H HN 0.014 nan 8.280 nan 0.000 0.508 399 P HA 0.017 nan 4.420 nan 0.000 0.261 399 P C 1.234 178.532 177.300 -0.004 0.000 1.173 399 P CA 1.597 64.689 63.100 -0.014 0.000 0.760 399 P CB 0.639 32.322 31.700 -0.027 0.000 0.783 400 G N 1.482 110.276 108.800 -0.010 0.000 2.184 400 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 400 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 400 G C 0.058 174.960 174.900 0.003 0.000 0.975 400 G CA 0.144 45.243 45.100 -0.000 0.000 0.642 400 G HN 0.568 nan 8.290 nan 0.000 0.536 401 K N -0.655 119.738 120.400 -0.012 0.000 2.444 401 K HA 0.767 5.087 4.320 -0.000 0.000 0.252 401 K C -0.721 175.798 176.600 -0.136 0.000 0.993 401 K CA -0.914 55.357 56.287 -0.028 0.000 0.847 401 K CB 2.216 34.736 32.500 0.032 0.000 1.340 401 K HN 0.126 nan 8.250 nan 0.000 0.446 402 L N 2.046 123.148 121.223 -0.202 0.000 2.343 402 L HA 0.360 4.700 4.340 -0.000 0.000 0.278 402 L C -0.473 176.180 176.870 -0.362 0.000 0.996 402 L CA -0.878 53.719 54.840 -0.405 0.000 0.831 402 L CB 1.455 43.099 42.059 -0.691 0.000 1.232 402 L HN 0.337 nan 8.230 nan 0.000 0.413 403 L N 3.312 124.277 121.223 -0.430 0.000 2.399 403 L HA 0.243 4.583 4.340 -0.000 0.000 0.257 403 L C 0.685 177.349 176.870 -0.344 0.000 1.236 403 L CA 0.431 55.055 54.840 -0.359 0.000 1.144 403 L CB -0.336 41.419 42.059 -0.506 0.000 1.379 403 L HN 0.423 nan 8.230 nan 0.000 0.414 404 F N 1.926 121.776 119.950 -0.166 0.000 2.091 404 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 404 F C 1.563 177.285 175.800 -0.131 0.000 1.103 404 F CA 1.427 59.349 58.000 -0.130 0.000 1.228 404 F CB -0.260 38.692 39.000 -0.080 0.000 0.984 404 F HN 0.522 nan 8.300 nan 0.000 0.477 405 A N -1.573 121.274 122.820 0.045 0.000 2.532 405 A HA 0.546 4.866 4.320 -0.000 0.000 0.290 405 A C -1.988 175.528 177.584 -0.114 0.000 1.143 405 A CA -1.172 50.822 52.037 -0.073 0.000 0.728 405 A CB 0.439 19.433 19.000 -0.011 0.000 1.317 405 A HN -0.134 nan 8.150 nan 0.000 0.414 406 P HA -0.080 nan 4.420 nan 0.000 0.218 406 P C 0.463 177.797 177.300 0.056 0.000 1.149 406 P CA 1.494 64.521 63.100 -0.122 0.000 0.817 406 P CB 0.049 31.628 31.700 -0.201 0.000 0.785 407 N N -0.565 118.216 118.700 0.134 0.000 2.328 407 N HA 0.151 4.891 4.740 -0.000 0.000 0.247 407 N C -0.597 174.994 175.510 0.136 0.000 1.165 407 N CA -0.259 52.897 53.050 0.176 0.000 0.873 407 N CB -0.074 38.576 38.487 0.270 0.000 1.125 407 N HN 0.027 nan 8.380 nan 0.000 0.513 408 L N 0.631 121.920 121.223 0.109 0.000 2.568 408 L HA 0.477 4.817 4.340 -0.000 0.000 0.262 408 L C -1.955 175.002 176.870 0.145 0.000 0.980 408 L CA -0.805 54.125 54.840 0.150 0.000 0.882 408 L CB 1.600 43.758 42.059 0.165 0.000 1.198 408 L HN 0.047 nan 8.230 nan 0.000 0.425 409 L N 6.058 127.364 121.223 0.139 0.000 2.408 409 L HA 0.550 4.890 4.340 -0.000 0.000 0.257 409 L C -1.053 175.906 176.870 0.147 0.000 1.053 409 L CA -0.212 54.687 54.840 0.099 0.000 0.922 409 L CB 0.716 42.815 42.059 0.066 0.000 1.261 409 L HN 0.528 nan 8.230 nan 0.000 0.458 410 L N 2.636 123.979 121.223 0.199 0.000 2.466 410 L HA 0.402 4.742 4.340 -0.000 0.000 0.257 410 L C 0.320 177.282 176.870 0.152 0.000 1.189 410 L CA -0.276 54.692 54.840 0.212 0.000 0.813 410 L CB 0.748 42.980 42.059 0.287 0.000 1.118 410 L HN 0.539 nan 8.230 nan 0.000 0.471 411 D N 0.599 121.108 120.400 0.182 0.000 2.340 411 D HA 0.156 4.796 4.640 -0.000 0.000 0.240 411 D C 0.783 177.208 176.300 0.210 0.000 1.001 411 D CA -0.689 53.397 54.000 0.144 0.000 0.888 411 D CB 1.918 42.790 40.800 0.120 0.000 1.310 411 D HN 0.529 nan 8.370 nan 0.000 0.474 412 R N 2.593 123.198 120.500 0.175 0.000 2.168 412 R HA -0.255 4.085 4.340 -0.000 0.000 0.242 412 R C 1.367 177.786 176.300 0.199 0.000 1.123 412 R CA 2.314 58.558 56.100 0.240 0.000 0.928 412 R CB -0.406 29.978 30.300 0.139 0.000 0.873 412 R HN 0.521 nan 8.270 nan 0.000 0.434 413 N N 0.635 119.403 118.700 0.114 0.000 2.258 413 N HA -0.209 4.531 4.740 -0.000 0.000 0.187 413 N C 1.603 177.139 175.510 0.043 0.000 1.012 413 N CA 1.752 54.839 53.050 0.063 0.000 0.870 413 N CB -0.230 38.290 38.487 0.056 0.000 0.977 413 N HN 0.598 nan 8.380 nan 0.000 0.434 414 Q N 0.067 119.918 119.800 0.086 0.000 2.437 414 Q HA -0.011 4.329 4.340 -0.000 0.000 0.210 414 Q C 2.125 178.054 176.000 -0.119 0.000 0.972 414 Q CA 0.857 56.682 55.803 0.036 0.000 0.903 414 Q CB -0.220 28.575 28.738 0.095 0.000 0.967 414 Q HN 0.395 nan 8.270 nan 0.000 0.486 415 G N 2.476 111.153 108.800 -0.206 0.000 2.418 415 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 415 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 415 G C 1.348 176.003 174.900 -0.408 0.000 1.158 415 G CA 0.362 45.008 45.100 -0.757 0.000 0.771 415 G HN 0.220 nan 8.290 nan 0.000 0.545 416 K N 0.092 120.371 120.400 -0.202 0.000 2.362 416 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 416 K C 2.385 178.921 176.600 -0.108 0.000 1.045 416 K CA 0.892 57.104 56.287 -0.125 0.000 0.936 416 K CB -0.597 31.868 32.500 -0.058 0.000 0.747 416 K HN 0.368 nan 8.250 nan 0.000 0.467 417 C N 1.057 120.284 119.300 -0.123 0.000 2.413 417 C HA -0.054 4.406 4.460 -0.000 0.000 0.276 417 C C 1.537 176.473 174.990 -0.091 0.000 1.248 417 C CA 0.122 59.088 59.018 -0.086 0.000 1.742 417 C CB -0.326 27.355 27.740 -0.098 0.000 2.017 417 C HN 0.104 nan 8.230 nan 0.000 0.481 418 V N 1.190 121.021 119.914 -0.138 0.000 2.481 418 V HA 0.207 4.327 4.120 -0.000 0.000 0.286 418 V C 0.198 176.270 176.094 -0.036 0.000 1.042 418 V CA -0.508 61.748 62.300 -0.073 0.000 0.928 418 V CB 1.281 33.069 31.823 -0.059 0.000 0.986 418 V HN 0.369 nan 8.190 nan 0.000 0.462 419 E N 2.449 122.656 120.200 0.012 0.000 2.502 419 E HA 0.163 4.513 4.350 -0.000 0.000 0.261 419 E C 1.327 177.990 176.600 0.105 0.000 0.974 419 E CA 0.991 57.408 56.400 0.028 0.000 0.936 419 E CB 0.433 30.138 29.700 0.009 0.000 0.926 419 E HN 1.078 nan 8.360 nan 0.000 0.459 420 G N 4.378 113.213 108.800 0.057 0.000 2.186 420 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.266 420 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.266 420 G C 0.835 175.716 174.900 -0.032 0.000 0.982 420 G CA 0.716 45.859 45.100 0.073 0.000 0.670 420 G HN 0.541 nan 8.290 nan 0.000 0.533 421 M N -0.099 119.404 119.600 -0.162 0.000 2.388 421 M HA 0.016 4.496 4.480 -0.000 0.000 0.265 421 M C 2.731 178.815 176.300 -0.360 0.000 1.088 421 M CA 1.559 56.625 55.300 -0.389 0.000 1.134 421 M CB -0.263 32.022 32.600 -0.525 0.000 1.384 421 M HN 0.299 nan 8.290 nan 0.000 0.447 422 V N -0.135 119.624 119.914 -0.258 0.000 2.392 422 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 422 V C 1.830 177.921 176.094 -0.005 0.000 1.059 422 V CA 1.761 63.973 62.300 -0.147 0.000 1.051 422 V CB -1.253 30.524 31.823 -0.076 0.000 0.658 422 V HN 0.364 nan 8.190 nan 0.000 0.455 423 E N 0.744 120.938 120.200 -0.011 0.000 2.072 423 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 423 E C 2.072 178.709 176.600 0.061 0.000 0.985 423 E CA 1.345 57.765 56.400 0.033 0.000 0.801 423 E CB -0.422 29.295 29.700 0.030 0.000 0.750 423 E HN 0.584 nan 8.360 nan 0.000 0.452 424 I N 0.025 120.615 120.570 0.033 0.000 2.179 424 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 424 I C 1.755 177.987 176.117 0.192 0.000 1.088 424 I CA 0.820 62.157 61.300 0.063 0.000 1.357 424 I CB -0.212 37.779 38.000 -0.016 0.000 1.051 424 I HN 0.051 nan 8.210 nan 0.000 0.409 425 F N 1.434 121.355 119.950 -0.048 0.000 2.126 425 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 425 F C 2.319 178.106 175.800 -0.022 0.000 1.096 425 F CA 1.369 59.355 58.000 -0.024 0.000 1.255 425 F CB -0.921 38.074 39.000 -0.008 0.000 0.997 425 F HN 0.140 nan 8.300 nan 0.000 0.479 426 D N -0.328 120.185 120.400 0.188 0.000 2.092 426 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 426 D C 2.499 178.847 176.300 0.080 0.000 0.994 426 D CA 1.356 55.418 54.000 0.103 0.000 0.828 426 D CB -0.423 40.428 40.800 0.085 0.000 0.963 426 D HN 0.215 nan 8.370 nan 0.000 0.450 427 M N -0.040 119.620 119.600 0.100 0.000 2.108 427 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 427 M C 2.354 178.694 176.300 0.067 0.000 1.066 427 M CA 1.008 56.398 55.300 0.150 0.000 1.107 427 M CB -0.255 32.416 32.600 0.117 0.000 1.356 427 M HN 0.026 nan 8.290 nan 0.000 0.406 428 L N 0.002 121.212 121.223 -0.022 0.000 2.017 428 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 428 L C 2.388 179.187 176.870 -0.118 0.000 1.073 428 L CA 1.271 56.042 54.840 -0.115 0.000 0.745 428 L CB -0.674 41.275 42.059 -0.183 0.000 0.894 428 L HN 0.316 nan 8.230 nan 0.000 0.432 429 L N -0.443 120.729 121.223 -0.085 0.000 2.012 429 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 429 L C 2.903 179.737 176.870 -0.059 0.000 1.073 429 L CA 1.290 56.082 54.840 -0.080 0.000 0.748 429 L CB -0.829 41.204 42.059 -0.043 0.000 0.891 429 L HN 0.254 nan 8.230 nan 0.000 0.431 430 A N -0.301 122.505 122.820 -0.022 0.000 1.917 430 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 430 A C 2.371 179.915 177.584 -0.065 0.000 1.182 430 A CA 2.563 54.584 52.037 -0.027 0.000 0.633 430 A CB -1.017 17.981 19.000 -0.002 0.000 0.819 430 A HN 0.456 nan 8.150 nan 0.000 0.448 431 T N -0.779 113.729 114.554 -0.075 0.000 2.777 431 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 431 T C 2.248 176.730 174.700 -0.363 0.000 1.040 431 T CA 1.544 63.505 62.100 -0.232 0.000 1.141 431 T CB -0.412 68.290 68.868 -0.277 0.000 0.868 431 T HN 0.546 nan 8.240 nan 0.000 0.444 432 S N 0.900 116.461 115.700 -0.232 0.000 2.365 432 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 432 S C 2.376 176.944 174.600 -0.053 0.000 1.039 432 S CA 1.915 60.031 58.200 -0.140 0.000 1.033 432 S CB -0.702 62.421 63.200 -0.128 0.000 0.887 432 S HN 0.421 nan 8.310 nan 0.000 0.447 433 S N 0.651 116.317 115.700 -0.057 0.000 2.359 433 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 433 S C 2.033 176.638 174.600 0.009 0.000 1.035 433 S CA 1.799 59.986 58.200 -0.021 0.000 1.018 433 S CB -0.503 62.678 63.200 -0.033 0.000 0.876 433 S HN 0.660 nan 8.310 nan 0.000 0.448 434 R N -0.555 119.933 120.500 -0.020 0.000 2.096 434 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 434 R C 1.879 178.285 176.300 0.177 0.000 1.127 434 R CA 1.756 57.875 56.100 0.031 0.000 0.968 434 R CB -0.512 29.778 30.300 -0.017 0.000 0.861 434 R HN 0.381 nan 8.270 nan 0.000 0.440 435 F N 0.907 120.882 119.950 0.042 0.000 2.171 435 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 435 F C 2.456 178.282 175.800 0.043 0.000 1.090 435 F CA 1.159 59.200 58.000 0.068 0.000 1.293 435 F CB -0.807 38.256 39.000 0.104 0.000 1.013 435 F HN 0.085 nan 8.300 nan 0.000 0.486 436 R N -0.137 120.480 120.500 0.195 0.000 2.070 436 R HA -0.178 4.162 4.340 -0.000 0.000 0.233 436 R C 2.319 178.663 176.300 0.073 0.000 1.137 436 R CA 1.536 57.687 56.100 0.086 0.000 0.945 436 R CB -0.254 30.066 30.300 0.033 0.000 0.845 436 R HN 0.189 nan 8.270 nan 0.000 0.430 437 M N -0.292 119.351 119.600 0.073 0.000 2.149 437 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 437 M C 2.043 178.381 176.300 0.064 0.000 1.064 437 M CA 1.666 56.998 55.300 0.053 0.000 1.102 437 M CB -0.091 32.536 32.600 0.045 0.000 1.369 437 M HN 0.252 nan 8.290 nan 0.000 0.408 438 M N -0.959 118.700 119.600 0.098 0.000 2.556 438 M HA 0.019 4.499 4.480 -0.000 0.000 0.245 438 M C 0.261 176.602 176.300 0.068 0.000 1.128 438 M CA 0.245 55.597 55.300 0.087 0.000 1.069 438 M CB -0.592 32.084 32.600 0.125 0.000 1.469 438 M HN 0.394 nan 8.290 nan 0.000 0.494 439 N N 2.372 121.116 118.700 0.073 0.000 2.671 439 N HA -0.173 4.567 4.740 -0.000 0.000 0.261 439 N C -0.798 174.749 175.510 0.062 0.000 1.053 439 N CA -0.295 52.789 53.050 0.056 0.000 0.732 439 N CB -0.389 38.119 38.487 0.034 0.000 0.887 439 N HN 0.228 nan 8.380 nan 0.000 0.546 440 L N 1.886 123.156 121.223 0.078 0.000 2.462 440 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 440 L C 0.333 177.294 176.870 0.151 0.000 1.166 440 L CA 0.435 55.298 54.840 0.038 0.000 0.880 440 L CB 1.025 43.001 42.059 -0.138 0.000 1.142 440 L HN 0.220 nan 8.230 nan 0.000 0.473 441 Q N 3.336 123.178 119.800 0.070 0.000 2.312 441 Q HA 0.282 4.622 4.340 -0.000 0.000 0.236 441 Q C 1.055 177.073 176.000 0.030 0.000 0.965 441 Q CA 0.505 56.370 55.803 0.102 0.000 0.894 441 Q CB 1.177 29.934 28.738 0.033 0.000 1.225 441 Q HN 0.886 nan 8.270 nan 0.000 0.478 442 G N 1.267 110.131 108.800 0.107 0.000 2.432 442 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 442 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 442 G C 0.858 175.694 174.900 -0.105 0.000 1.135 442 G CA 0.601 45.647 45.100 -0.090 0.000 0.767 442 G HN 0.499 nan 8.290 nan 0.000 0.550 443 E N 0.916 121.093 120.200 -0.038 0.000 2.106 443 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 443 E C 2.302 178.850 176.600 -0.086 0.000 0.984 443 E CA 0.992 57.366 56.400 -0.043 0.000 0.806 443 E CB -0.237 29.458 29.700 -0.007 0.000 0.750 443 E HN 0.596 nan 8.360 nan 0.000 0.458 444 E N -0.227 119.916 120.200 -0.095 0.000 2.047 444 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 444 E C 1.787 178.272 176.600 -0.191 0.000 0.987 444 E CA 0.782 57.113 56.400 -0.115 0.000 0.799 444 E CB -0.267 29.373 29.700 -0.100 0.000 0.752 444 E HN 0.228 nan 8.360 nan 0.000 0.449 445 F N 1.585 121.239 119.950 -0.493 0.000 2.065 445 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 445 F C 2.180 177.714 175.800 -0.443 0.000 1.112 445 F CA 1.220 58.814 58.000 -0.677 0.000 1.212 445 F CB -0.709 37.438 39.000 -1.423 0.000 0.975 445 F HN -0.187 nan 8.300 nan 0.000 0.476 446 V N -0.499 119.039 119.914 -0.626 0.000 2.392 446 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 446 V C 2.657 178.562 176.094 -0.315 0.000 1.059 446 V CA 2.042 64.025 62.300 -0.528 0.000 1.051 446 V CB -0.800 30.882 31.823 -0.236 0.000 0.658 446 V HN 0.692 nan 8.190 nan 0.000 0.455 447 C N -0.862 118.308 119.300 -0.218 0.000 2.476 447 C HA -0.065 4.395 4.460 -0.000 0.000 0.278 447 C C 2.534 177.454 174.990 -0.118 0.000 1.274 447 C CA 0.768 59.714 59.018 -0.121 0.000 1.713 447 C CB -0.952 26.742 27.740 -0.076 0.000 2.039 447 C HN 0.531 nan 8.230 nan 0.000 0.484 448 L N 0.701 121.830 121.223 -0.156 0.000 2.012 448 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 448 L C 2.752 179.558 176.870 -0.105 0.000 1.073 448 L CA 1.581 56.363 54.840 -0.096 0.000 0.748 448 L CB -0.738 41.278 42.059 -0.070 0.000 0.891 448 L HN 0.384 nan 8.230 nan 0.000 0.431 449 K N -0.085 120.156 120.400 -0.266 0.000 2.063 449 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 449 K C 2.191 178.819 176.600 0.047 0.000 1.048 449 K CA 1.959 58.116 56.287 -0.216 0.000 0.928 449 K CB 0.002 32.154 32.500 -0.580 0.000 0.713 449 K HN 0.255 nan 8.250 nan 0.000 0.442 450 S N 1.154 116.899 115.700 0.074 0.000 2.383 450 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 450 S C 1.957 176.592 174.600 0.058 0.000 1.026 450 S CA 0.950 59.212 58.200 0.104 0.000 0.981 450 S CB -0.190 63.018 63.200 0.013 0.000 0.818 450 S HN 0.268 nan 8.310 nan 0.000 0.472 451 I N 1.688 122.276 120.570 0.030 0.000 2.163 451 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 451 I C 2.116 178.271 176.117 0.063 0.000 1.085 451 I CA 1.303 62.626 61.300 0.039 0.000 1.347 451 I CB -0.510 37.510 38.000 0.033 0.000 1.044 451 I HN 0.267 nan 8.210 nan 0.000 0.408 452 I N 0.347 120.956 120.570 0.066 0.000 2.163 452 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 452 I C 2.629 178.813 176.117 0.110 0.000 1.085 452 I CA 1.367 62.714 61.300 0.079 0.000 1.347 452 I CB -0.418 37.619 38.000 0.062 0.000 1.044 452 I HN 0.272 nan 8.210 nan 0.000 0.408 453 L N 0.827 122.140 121.223 0.150 0.000 2.046 453 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 453 L C 2.225 179.187 176.870 0.153 0.000 1.077 453 L CA 1.912 56.858 54.840 0.176 0.000 0.747 453 L CB -0.426 41.726 42.059 0.156 0.000 0.896 453 L HN 0.132 nan 8.230 nan 0.000 0.432 454 L N -0.524 120.767 121.223 0.113 0.000 2.209 454 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 454 L C 2.313 179.205 176.870 0.036 0.000 1.094 454 L CA 1.160 56.055 54.840 0.093 0.000 0.790 454 L CB -0.551 41.540 42.059 0.053 0.000 0.932 454 L HN 0.492 nan 8.230 nan 0.000 0.447 455 N N -0.842 117.889 118.700 0.051 0.000 2.409 455 N HA -0.085 4.655 4.740 -0.000 0.000 0.174 455 N C 1.722 177.278 175.510 0.077 0.000 1.037 455 N CA 0.575 53.658 53.050 0.054 0.000 0.898 455 N CB 0.382 38.931 38.487 0.103 0.000 1.010 455 N HN 0.099 nan 8.380 nan 0.000 0.445 456 S N -0.187 115.560 115.700 0.080 0.000 2.359 456 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 456 S C 1.598 176.234 174.600 0.060 0.000 1.035 456 S CA 1.468 59.721 58.200 0.088 0.000 1.018 456 S CB -0.439 62.815 63.200 0.090 0.000 0.876 456 S HN 0.595 nan 8.310 nan 0.000 0.448 457 G N 0.084 108.877 108.800 -0.012 0.000 3.284 457 G HA2 0.163 4.123 3.960 -0.000 0.000 0.236 457 G HA3 0.163 4.123 3.960 -0.000 0.000 0.236 457 G C 1.055 175.691 174.900 -0.441 0.000 1.158 457 G CA -0.060 44.966 45.100 -0.123 0.000 0.774 457 G HN 0.356 nan 8.290 nan 0.000 0.545 458 V N 0.150 119.803 119.914 -0.434 0.000 2.407 458 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 458 V C 1.844 177.479 176.094 -0.764 0.000 1.055 458 V CA 1.294 63.122 62.300 -0.787 0.000 1.049 458 V CB -0.403 31.039 31.823 -0.634 0.000 0.662 458 V HN 0.530 nan 8.190 nan 0.000 0.455 459 Y N 0.913 121.071 120.300 -0.237 0.000 2.465 459 Y HA 0.171 4.721 4.550 -0.000 0.000 0.311 459 Y C 1.105 176.924 175.900 -0.135 0.000 1.204 459 Y CA 0.669 58.694 58.100 -0.126 0.000 1.272 459 Y CB -0.414 38.013 38.460 -0.055 0.000 1.083 459 Y HN 0.370 nan 8.280 nan 0.000 0.508 460 T N -2.473 111.985 114.554 -0.160 0.000 3.748 460 T HA 0.219 4.569 4.350 -0.000 0.000 0.281 460 T C -0.207 174.412 174.700 -0.136 0.000 0.977 460 T CA -0.424 61.610 62.100 -0.110 0.000 1.056 460 T CB -0.562 68.253 68.868 -0.089 0.000 1.138 460 T HN -0.162 nan 8.240 nan 0.000 0.498 466 L N 2.156 123.370 121.223 -0.014 0.000 2.127 466 L HA 0.360 4.700 4.340 -0.000 0.000 0.211 466 L C 2.554 179.406 176.870 -0.029 0.000 1.089 466 L CA 3.135 57.966 54.840 -0.015 0.000 0.757 466 L CB -1.883 40.166 42.059 -0.015 0.000 0.899 466 L HN 0.631 nan 8.230 nan 0.000 0.434 467 K N -0.919 119.453 120.400 -0.047 0.000 2.155 467 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 467 K C 2.534 179.075 176.600 -0.099 0.000 1.052 467 K CA 1.259 57.500 56.287 -0.076 0.000 0.948 467 K CB 0.032 32.478 32.500 -0.089 0.000 0.728 467 K HN 0.606 nan 8.250 nan 0.000 0.448 468 S N 0.779 116.431 115.700 -0.079 0.000 2.368 468 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 468 S C 2.324 176.923 174.600 -0.002 0.000 1.029 468 S CA 1.339 59.498 58.200 -0.069 0.000 0.988 468 S CB -0.513 62.693 63.200 0.010 0.000 0.838 468 S HN 0.392 nan 8.310 nan 0.000 0.462 469 L N 2.052 123.280 121.223 0.008 0.000 2.083 469 L HA 0.040 4.380 4.340 -0.000 0.000 0.209 469 L C 2.345 179.230 176.870 0.026 0.000 1.083 469 L CA 2.467 57.325 54.840 0.031 0.000 0.752 469 L CB -1.627 40.447 42.059 0.025 0.000 0.899 469 L HN 0.624 nan 8.230 nan 0.000 0.433 470 E N -1.253 118.944 120.200 -0.005 0.000 2.112 470 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 470 E C 2.021 178.619 176.600 -0.004 0.000 0.979 470 E CA 0.987 57.383 56.400 -0.007 0.000 0.814 470 E CB -0.144 29.536 29.700 -0.034 0.000 0.762 470 E HN 0.771 nan 8.360 nan 0.000 0.460 471 E N 1.146 121.310 120.200 -0.059 0.000 2.072 471 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 471 E C 2.077 178.708 176.600 0.051 0.000 0.985 471 E CA 0.901 57.244 56.400 -0.096 0.000 0.801 471 E CB -0.039 29.421 29.700 -0.400 0.000 0.750 471 E HN 0.315 nan 8.360 nan 0.000 0.452 472 K N 0.689 121.138 120.400 0.081 0.000 2.057 472 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 472 K C 1.807 178.397 176.600 -0.017 0.000 1.049 472 K CA 1.360 57.665 56.287 0.030 0.000 0.931 472 K CB -0.039 32.492 32.500 0.053 0.000 0.714 472 K HN 0.025 nan 8.250 nan 0.000 0.440 473 D N -0.020 120.431 120.400 0.086 0.000 2.084 473 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 473 D C 1.862 178.220 176.300 0.096 0.000 0.990 473 D CA 1.317 55.391 54.000 0.123 0.000 0.826 473 D CB -0.575 40.288 40.800 0.104 0.000 0.971 473 D HN 0.259 nan 8.370 nan 0.000 0.453 474 H N 0.823 119.892 119.070 -0.002 0.000 2.289 474 H HA -0.120 4.436 4.556 -0.000 0.000 0.294 474 H C 2.163 177.484 175.328 -0.012 0.000 1.095 474 H CA 1.649 57.689 56.048 -0.013 0.000 1.256 474 H CB -0.562 29.176 29.762 -0.040 0.000 1.359 474 H HN 0.106 nan 8.280 nan 0.000 0.487 475 I N -0.325 120.161 120.570 -0.141 0.000 2.127 475 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 475 I C 2.461 178.464 176.117 -0.190 0.000 1.075 475 I CA 1.614 62.792 61.300 -0.203 0.000 1.334 475 I CB -0.518 37.392 38.000 -0.152 0.000 1.040 475 I HN 0.446 nan 8.210 nan 0.000 0.405 476 H N 0.425 119.463 119.070 -0.053 0.000 2.353 476 H HA -0.195 4.361 4.556 -0.000 0.000 0.298 476 H C 2.378 177.672 175.328 -0.057 0.000 1.103 476 H CA 1.592 57.613 56.048 -0.045 0.000 1.293 476 H CB -0.390 29.357 29.762 -0.026 0.000 1.372 476 H HN 0.164 nan 8.280 nan 0.000 0.501 477 R N 0.405 120.926 120.500 0.036 0.000 2.091 477 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 477 R C 2.502 178.760 176.300 -0.070 0.000 1.136 477 R CA 1.057 57.146 56.100 -0.017 0.000 0.959 477 R CB -0.575 29.702 30.300 -0.038 0.000 0.856 477 R HN 0.103 nan 8.270 nan 0.000 0.437 478 V N 0.426 120.240 119.914 -0.167 0.000 2.453 478 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 478 V C 2.221 178.276 176.094 -0.064 0.000 1.048 478 V CA 1.477 63.689 62.300 -0.147 0.000 1.049 478 V CB -0.425 31.254 31.823 -0.240 0.000 0.672 478 V HN 0.290 nan 8.190 nan 0.000 0.457 479 L N -0.120 121.081 121.223 -0.037 0.000 2.079 479 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 479 L C 2.378 179.261 176.870 0.021 0.000 1.081 479 L CA 1.552 56.400 54.840 0.013 0.000 0.752 479 L CB -0.615 41.480 42.059 0.060 0.000 0.896 479 L HN 0.366 nan 8.230 nan 0.000 0.433 480 D N -0.237 120.175 120.400 0.020 0.000 2.117 480 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 480 D C 2.082 178.387 176.300 0.009 0.000 0.982 480 D CA 1.047 55.058 54.000 0.018 0.000 0.828 480 D CB 0.021 40.831 40.800 0.016 0.000 0.967 480 D HN 0.093 nan 8.370 nan 0.000 0.464 481 K N 0.789 121.186 120.400 -0.006 0.000 2.032 481 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 481 K C 2.115 178.712 176.600 -0.005 0.000 1.048 481 K CA 0.862 57.143 56.287 -0.010 0.000 0.927 481 K CB -0.415 32.071 32.500 -0.023 0.000 0.712 481 K HN 0.059 nan 8.250 nan 0.000 0.441 482 I N 0.328 120.894 120.570 -0.007 0.000 2.208 482 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 482 I C 2.061 178.186 176.117 0.013 0.000 1.097 482 I CA 1.568 62.867 61.300 -0.002 0.000 1.363 482 I CB -0.466 37.530 38.000 -0.007 0.000 1.051 482 I HN 0.243 nan 8.210 nan 0.000 0.413 483 T N 0.216 114.783 114.554 0.021 0.000 2.652 483 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 483 T C 1.547 176.273 174.700 0.042 0.000 1.039 483 T CA 1.811 63.931 62.100 0.033 0.000 1.153 483 T CB -0.361 68.529 68.868 0.037 0.000 0.863 483 T HN 0.339 nan 8.240 nan 0.000 0.428 484 D N 0.940 121.361 120.400 0.036 0.000 2.123 484 D HA -0.087 4.553 4.640 -0.000 0.000 0.196 484 D C 2.328 178.668 176.300 0.066 0.000 0.992 484 D CA 1.366 55.394 54.000 0.046 0.000 0.833 484 D CB -0.803 40.012 40.800 0.025 0.000 0.954 484 D HN 0.350 nan 8.370 nan 0.000 0.455 485 T N 1.354 115.934 114.554 0.044 0.000 2.720 485 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 485 T C 2.219 176.979 174.700 0.101 0.000 1.037 485 T CA 0.557 62.698 62.100 0.067 0.000 1.144 485 T CB -0.323 68.560 68.868 0.024 0.000 0.864 485 T HN 0.138 nan 8.240 nan 0.000 0.444 486 L N 0.301 121.559 121.223 0.059 0.000 2.017 486 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 486 L C 2.536 179.433 176.870 0.045 0.000 1.073 486 L CA 1.099 55.963 54.840 0.041 0.000 0.745 486 L CB -0.438 41.637 42.059 0.027 0.000 0.894 486 L HN 0.252 nan 8.230 nan 0.000 0.432 487 I N -0.683 119.925 120.570 0.063 0.000 2.226 487 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 487 I C 2.509 178.653 176.117 0.045 0.000 1.100 487 I CA 1.625 62.955 61.300 0.050 0.000 1.374 487 I CB -1.261 36.784 38.000 0.075 0.000 1.057 487 I HN 0.410 nan 8.210 nan 0.000 0.413 488 H N 1.599 120.670 119.070 0.002 0.000 2.289 488 H HA -0.202 4.354 4.556 -0.000 0.000 0.294 488 H C 2.255 177.580 175.328 -0.006 0.000 1.095 488 H CA 2.053 58.100 56.048 -0.001 0.000 1.256 488 H CB -0.475 29.287 29.762 0.000 0.000 1.359 488 H HN 0.192 nan 8.280 nan 0.000 0.487 489 L N -0.657 120.509 121.223 -0.094 0.000 2.013 489 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 489 L C 2.840 179.622 176.870 -0.146 0.000 1.073 489 L CA 1.941 56.696 54.840 -0.142 0.000 0.753 489 L CB -0.397 41.651 42.059 -0.019 0.000 0.890 489 L HN 0.423 nan 8.230 nan 0.000 0.432 490 M N -1.323 118.222 119.600 -0.093 0.000 2.132 490 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 490 M C 2.423 178.665 176.300 -0.096 0.000 1.065 490 M CA 1.771 57.025 55.300 -0.077 0.000 1.122 490 M CB -0.308 32.259 32.600 -0.055 0.000 1.365 490 M HN 0.334 nan 8.290 nan 0.000 0.411 491 A N 0.861 123.612 122.820 -0.115 0.000 1.877 491 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 491 A C 2.335 179.844 177.584 -0.126 0.000 1.186 491 A CA 2.520 54.494 52.037 -0.106 0.000 0.620 491 A CB -1.207 17.742 19.000 -0.085 0.000 0.822 491 A HN 0.448 nan 8.150 nan 0.000 0.443 492 K N -0.539 119.736 120.400 -0.207 0.000 2.160 492 K HA 0.117 4.437 4.320 -0.000 0.000 0.206 492 K C 2.017 178.552 176.600 -0.108 0.000 1.047 492 K CA 2.019 58.195 56.287 -0.185 0.000 0.930 492 K CB -1.306 31.026 32.500 -0.280 0.000 0.720 492 K HN 1.068 nan 8.250 nan 0.000 0.450 493 A N -0.322 122.442 122.820 -0.093 0.000 2.238 493 A HA 0.472 4.792 4.320 -0.000 0.000 0.208 493 A C 1.671 179.225 177.584 -0.049 0.000 1.177 493 A CA 0.824 52.827 52.037 -0.058 0.000 0.804 493 A CB -0.899 18.073 19.000 -0.047 0.000 0.823 493 A HN 1.679 nan 8.150 nan 0.000 0.482 494 G N -0.025 108.740 108.800 -0.057 0.000 2.370 494 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.295 494 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.295 494 G C -0.243 174.631 174.900 -0.044 0.000 1.045 494 G CA 0.381 45.453 45.100 -0.047 0.000 1.199 494 G HN 0.502 nan 8.290 nan 0.000 0.513 495 L N 0.461 121.651 121.223 -0.055 0.000 2.334 495 L HA 0.506 4.846 4.340 -0.000 0.000 0.275 495 L C 1.328 178.160 176.870 -0.064 0.000 1.036 495 L CA -1.069 53.739 54.840 -0.053 0.000 0.807 495 L CB 1.321 43.345 42.059 -0.057 0.000 1.231 495 L HN 0.236 nan 8.230 nan 0.000 0.438 496 T N 1.492 116.012 114.554 -0.056 0.000 2.788 496 T HA -0.053 4.297 4.350 -0.000 0.000 0.333 496 T C 1.426 176.062 174.700 -0.107 0.000 1.090 496 T CA -0.240 61.824 62.100 -0.061 0.000 1.094 496 T CB 0.707 69.549 68.868 -0.044 0.000 0.999 496 T HN 0.476 nan 8.240 nan 0.000 0.549 497 L N 0.946 122.104 121.223 -0.108 0.000 2.127 497 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 497 L C 2.722 179.404 176.870 -0.314 0.000 1.089 497 L CA 1.852 56.573 54.840 -0.197 0.000 0.757 497 L CB -0.482 41.535 42.059 -0.069 0.000 0.899 497 L HN 0.816 nan 8.230 nan 0.000 0.434 498 Q N -0.665 119.062 119.800 -0.121 0.000 2.137 498 Q HA -0.202 4.138 4.340 -0.000 0.000 0.198 498 Q C 1.982 177.936 176.000 -0.077 0.000 0.960 498 Q CA 1.061 56.836 55.803 -0.048 0.000 0.847 498 Q CB 0.038 28.784 28.738 0.014 0.000 0.915 498 Q HN 0.574 nan 8.270 nan 0.000 0.448 499 Q N 0.089 119.839 119.800 -0.083 0.000 2.167 499 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 499 Q C 2.072 178.021 176.000 -0.086 0.000 0.970 499 Q CA 1.303 57.071 55.803 -0.059 0.000 0.855 499 Q CB -0.041 28.669 28.738 -0.047 0.000 0.911 499 Q HN 0.513 nan 8.270 nan 0.000 0.438 500 Q N -0.005 119.688 119.800 -0.179 0.000 2.020 500 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 500 Q C 2.019 177.929 176.000 -0.150 0.000 0.982 500 Q CA 1.386 57.068 55.803 -0.201 0.000 0.838 500 Q CB -0.056 28.497 28.738 -0.308 0.000 0.899 500 Q HN 0.572 nan 8.270 nan 0.000 0.423 501 H N 0.321 119.397 119.070 0.010 0.000 2.456 501 H HA -0.076 4.480 4.556 -0.000 0.000 0.296 501 H C 1.914 177.251 175.328 0.014 0.000 1.079 501 H CA 1.134 57.190 56.048 0.012 0.000 1.322 501 H CB -0.026 29.742 29.762 0.011 0.000 1.388 501 H HN 0.420 nan 8.280 nan 0.000 0.538 502 Q N 0.549 120.398 119.800 0.082 0.000 2.049 502 Q HA -0.072 4.268 4.340 -0.000 0.000 0.198 502 Q C 2.474 178.504 176.000 0.049 0.000 0.971 502 Q CA 0.572 56.411 55.803 0.060 0.000 0.833 502 Q CB 0.021 28.781 28.738 0.037 0.000 0.896 502 Q HN 0.306 nan 8.270 nan 0.000 0.434 503 R N 0.622 121.140 120.500 0.031 0.000 2.083 503 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 503 R C 2.287 178.614 176.300 0.046 0.000 1.137 503 R CA 1.071 57.190 56.100 0.032 0.000 0.951 503 R CB -0.328 29.980 30.300 0.012 0.000 0.851 503 R HN 0.160 nan 8.270 nan 0.000 0.434 504 L N 0.572 121.826 121.223 0.053 0.000 1.956 504 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 504 L C 2.278 179.188 176.870 0.066 0.000 1.073 504 L CA 2.436 57.315 54.840 0.064 0.000 0.762 504 L CB -1.015 41.099 42.059 0.091 0.000 0.889 504 L HN 0.288 nan 8.230 nan 0.000 0.433 505 A N -1.454 121.408 122.820 0.070 0.000 1.908 505 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 505 A C 2.149 179.769 177.584 0.060 0.000 1.181 505 A CA 1.832 53.905 52.037 0.060 0.000 0.627 505 A CB -0.648 18.385 19.000 0.055 0.000 0.818 505 A HN 0.670 nan 8.150 nan 0.000 0.445 506 Q N -0.414 119.423 119.800 0.061 0.000 2.124 506 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 506 Q C 2.222 178.279 176.000 0.096 0.000 0.977 506 Q CA 1.313 57.158 55.803 0.069 0.000 0.850 506 Q CB -0.423 28.354 28.738 0.065 0.000 0.901 506 Q HN 0.747 nan 8.270 nan 0.000 0.429 507 L N 0.070 121.349 121.223 0.094 0.000 2.005 507 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 507 L C 2.450 179.393 176.870 0.122 0.000 1.072 507 L CA 0.944 55.855 54.840 0.118 0.000 0.744 507 L CB -0.565 41.538 42.059 0.072 0.000 0.895 507 L HN 0.187 nan 8.230 nan 0.000 0.433 508 L N -0.481 120.796 121.223 0.089 0.000 2.131 508 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 508 L C 2.439 179.360 176.870 0.084 0.000 1.092 508 L CA 0.946 55.835 54.840 0.083 0.000 0.759 508 L CB -0.444 41.654 42.059 0.066 0.000 0.903 508 L HN 0.307 nan 8.230 nan 0.000 0.435 509 L N -0.575 120.694 121.223 0.078 0.000 2.275 509 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 509 L C 2.370 179.291 176.870 0.085 0.000 1.119 509 L CA 0.880 55.760 54.840 0.066 0.000 0.790 509 L CB -0.249 41.838 42.059 0.046 0.000 0.919 509 L HN 0.218 nan 8.230 nan 0.000 0.443 510 I N -0.330 120.311 120.570 0.118 0.000 2.394 510 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 510 I C 2.278 178.476 176.117 0.137 0.000 1.136 510 I CA 1.050 62.431 61.300 0.137 0.000 1.425 510 I CB -0.119 37.998 38.000 0.195 0.000 1.079 510 I HN 0.191 nan 8.210 nan 0.000 0.425 511 L N -0.699 120.600 121.223 0.127 0.000 2.127 511 L HA -0.263 4.077 4.340 -0.000 0.000 0.211 511 L C 2.641 179.563 176.870 0.086 0.000 1.089 511 L CA 1.159 56.061 54.840 0.102 0.000 0.757 511 L CB -0.788 41.325 42.059 0.092 0.000 0.899 511 L HN 0.226 nan 8.230 nan 0.000 0.434 512 S N -1.204 114.551 115.700 0.091 0.000 2.359 512 S HA -0.269 4.201 4.470 -0.000 0.000 0.224 512 S C 2.034 176.717 174.600 0.138 0.000 1.035 512 S CA 1.295 59.549 58.200 0.091 0.000 1.018 512 S CB -0.352 62.892 63.200 0.074 0.000 0.876 512 S HN 0.527 nan 8.310 nan 0.000 0.448 513 H N 0.015 119.103 119.070 0.031 0.000 2.353 513 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 513 H C 2.137 177.494 175.328 0.050 0.000 1.090 513 H CA 1.703 57.775 56.048 0.039 0.000 1.327 513 H CB -0.162 29.594 29.762 -0.011 0.000 1.383 513 H HN 0.390 nan 8.280 nan 0.000 0.508 514 I N 0.363 120.911 120.570 -0.036 0.000 2.226 514 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 514 I C 2.832 178.895 176.117 -0.089 0.000 1.100 514 I CA 1.008 62.242 61.300 -0.111 0.000 1.374 514 I CB -0.184 37.797 38.000 -0.031 0.000 1.057 514 I HN 0.134 nan 8.210 nan 0.000 0.413 515 R N 0.467 120.958 120.500 -0.016 0.000 2.080 515 R HA -0.260 4.080 4.340 -0.000 0.000 0.236 515 R C 2.329 178.606 176.300 -0.038 0.000 1.137 515 R CA 1.993 58.085 56.100 -0.015 0.000 0.943 515 R CB -0.913 29.405 30.300 0.029 0.000 0.846 515 R HN 0.408 nan 8.270 nan 0.000 0.431 516 H N -0.420 118.614 119.070 -0.060 0.000 2.265 516 H HA -0.151 4.405 4.556 -0.000 0.000 0.293 516 H C 2.017 177.282 175.328 -0.105 0.000 1.089 516 H CA 2.820 58.838 56.048 -0.050 0.000 1.244 516 H CB -0.270 29.510 29.762 0.030 0.000 1.355 516 H HN 0.196 nan 8.280 nan 0.000 0.485 517 M N -0.824 118.627 119.600 -0.248 0.000 2.108 517 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 517 M C 2.688 178.837 176.300 -0.251 0.000 1.066 517 M CA 1.941 57.072 55.300 -0.281 0.000 1.107 517 M CB -0.222 32.186 32.600 -0.320 0.000 1.356 517 M HN 0.411 nan 8.290 nan 0.000 0.406 518 S N 0.423 115.982 115.700 -0.236 0.000 2.368 518 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 518 S C 1.618 176.069 174.600 -0.248 0.000 1.030 518 S CA 1.650 59.697 58.200 -0.256 0.000 0.999 518 S CB -0.373 62.679 63.200 -0.247 0.000 0.844 518 S HN 0.484 nan 8.310 nan 0.000 0.459 519 N N 1.599 120.166 118.700 -0.222 0.000 2.084 519 N HA -0.043 4.697 4.740 -0.000 0.000 0.190 519 N C 1.744 177.147 175.510 -0.179 0.000 1.030 519 N CA 1.258 54.199 53.050 -0.182 0.000 0.849 519 N CB -0.321 38.069 38.487 -0.163 0.000 1.012 519 N HN 0.518 nan 8.380 nan 0.000 0.423 520 K N 0.396 120.653 120.400 -0.238 0.000 2.097 520 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 520 K C 2.095 178.657 176.600 -0.063 0.000 1.050 520 K CA 0.999 57.196 56.287 -0.150 0.000 0.938 520 K CB -0.664 31.730 32.500 -0.177 0.000 0.718 520 K HN 0.214 nan 8.250 nan 0.000 0.442 521 G N 2.225 110.962 108.800 -0.104 0.000 2.446 521 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 521 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 521 G C 1.606 176.511 174.900 0.009 0.000 1.168 521 G CA 0.864 45.932 45.100 -0.054 0.000 0.771 521 G HN 0.100 nan 8.290 nan 0.000 0.551 522 M N 0.451 120.011 119.600 -0.067 0.000 2.086 522 M HA 0.013 4.493 4.480 -0.000 0.000 0.261 522 M C 2.294 178.659 176.300 0.108 0.000 1.067 522 M CA 0.926 56.231 55.300 0.008 0.000 1.116 522 M CB -1.268 31.298 32.600 -0.057 0.000 1.348 522 M HN 0.107 nan 8.290 nan 0.000 0.407 523 E N -0.028 120.205 120.200 0.056 0.000 2.097 523 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 523 E C 2.061 178.766 176.600 0.174 0.000 1.000 523 E CA 1.302 57.755 56.400 0.089 0.000 0.804 523 E CB -0.712 29.009 29.700 0.035 0.000 0.740 523 E HN 0.579 nan 8.360 nan 0.000 0.454 524 H N 0.265 119.374 119.070 0.066 0.000 2.326 524 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 524 H C 2.266 177.647 175.328 0.089 0.000 1.081 524 H CA 1.404 57.490 56.048 0.064 0.000 1.334 524 H CB -0.175 29.604 29.762 0.028 0.000 1.385 524 H HN 0.139 nan 8.280 nan 0.000 0.504 525 L N 0.715 122.077 121.223 0.232 0.000 2.127 525 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 525 L C 2.363 179.292 176.870 0.098 0.000 1.089 525 L CA 1.649 56.600 54.840 0.186 0.000 0.757 525 L CB -1.113 41.105 42.059 0.264 0.000 0.899 525 L HN 0.241 nan 8.230 nan 0.000 0.434 526 Y N 0.006 120.323 120.300 0.029 0.000 2.163 526 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 526 Y C 2.755 178.635 175.900 -0.033 0.000 1.136 526 Y CA 1.961 60.072 58.100 0.019 0.000 1.147 526 Y CB -0.442 38.041 38.460 0.040 0.000 0.987 526 Y HN 0.433 nan 8.280 nan 0.000 0.509 527 S N -0.365 115.326 115.700 -0.016 0.000 2.355 527 S HA -0.204 4.266 4.470 -0.000 0.000 0.222 527 S C 1.962 176.432 174.600 -0.217 0.000 1.031 527 S CA 1.330 59.452 58.200 -0.129 0.000 0.993 527 S CB -0.580 62.578 63.200 -0.070 0.000 0.859 527 S HN 0.319 nan 8.310 nan 0.000 0.453 528 M N 2.524 121.961 119.600 -0.271 0.000 2.108 528 M HA -0.127 4.353 4.480 -0.000 0.000 0.257 528 M C 2.195 178.400 176.300 -0.159 0.000 1.071 528 M CA 1.965 57.132 55.300 -0.222 0.000 1.093 528 M CB -1.254 31.220 32.600 -0.210 0.000 1.345 528 M HN 0.617 nan 8.290 nan 0.000 0.403 529 K N -0.461 119.834 120.400 -0.175 0.000 2.057 529 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 529 K C 2.350 178.818 176.600 -0.220 0.000 1.050 529 K CA 1.769 57.949 56.287 -0.178 0.000 0.935 529 K CB -0.703 31.683 32.500 -0.189 0.000 0.715 529 K HN 0.449 nan 8.250 nan 0.000 0.439 530 C N 1.135 120.249 119.300 -0.310 0.000 2.435 530 C HA 0.114 4.574 4.460 -0.000 0.000 0.279 530 C C 1.971 176.872 174.990 -0.149 0.000 1.321 530 C CA 0.795 59.661 59.018 -0.253 0.000 1.752 530 C CB -0.718 26.836 27.740 -0.310 0.000 1.959 530 C HN 0.409 nan 8.230 nan 0.000 0.500 531 K N 1.468 121.788 120.400 -0.133 0.000 2.555 531 K HA 0.115 4.435 4.320 -0.000 0.000 0.193 531 K C 0.552 177.103 176.600 -0.081 0.000 1.032 531 K CA 0.325 56.556 56.287 -0.093 0.000 1.004 531 K CB -0.608 31.837 32.500 -0.091 0.000 0.804 531 K HN 0.612 nan 8.250 nan 0.000 0.496 532 N N -0.162 118.483 118.700 -0.091 0.000 2.708 532 N HA -0.154 4.586 4.740 -0.000 0.000 0.255 532 N C -0.161 175.310 175.510 -0.065 0.000 1.046 532 N CA 0.781 53.785 53.050 -0.077 0.000 0.715 532 N CB -1.363 37.086 38.487 -0.063 0.000 0.895 532 N HN 0.005 nan 8.380 nan 0.000 0.545 533 V N -1.756 118.117 119.914 -0.067 0.000 3.572 533 V HA 0.126 4.246 4.120 -0.000 0.000 0.260 533 V C 0.964 177.034 176.094 -0.040 0.000 1.324 533 V CA 0.316 62.586 62.300 -0.049 0.000 1.068 533 V CB 1.065 32.857 31.823 -0.051 0.000 0.837 533 V HN 0.149 nan 8.190 nan 0.000 0.450 534 V N 3.456 123.341 119.914 -0.048 0.000 2.465 534 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 534 V C -1.874 174.168 176.094 -0.087 0.000 1.045 534 V CA -1.443 60.838 62.300 -0.032 0.000 0.938 534 V CB 1.075 32.891 31.823 -0.011 0.000 0.986 534 V HN 0.348 nan 8.190 nan 0.000 0.467 535 P HA 0.199 nan 4.420 nan 0.000 0.273 535 P C 0.063 177.147 177.300 -0.359 0.000 1.250 535 P CA -0.349 62.548 63.100 -0.339 0.000 0.793 535 P CB 0.496 31.800 31.700 -0.660 0.000 1.011 536 L N 0.615 121.612 121.223 -0.376 0.000 2.821 536 L HA 0.223 4.563 4.340 -0.000 0.000 0.239 536 L C 0.073 176.823 176.870 -0.199 0.000 1.391 536 L CA -0.360 54.343 54.840 -0.227 0.000 1.231 536 L CB -2.404 nan 42.059 nan 0.000 1.598 536 L HN 0.246 nan 8.230 nan 0.000 0.428 537 Y N 0.067 120.362 120.300 -0.009 0.000 2.496 537 Y HA 0.243 4.793 4.550 -0.000 0.000 0.334 537 Y C 1.440 177.325 175.900 -0.025 0.000 1.080 537 Y CA -0.256 57.836 58.100 -0.012 0.000 1.355 537 Y CB 0.408 38.863 38.460 -0.009 0.000 1.193 537 Y HN 0.501 nan 8.280 nan 0.000 0.523 538 D N 1.644 122.117 120.400 0.122 0.000 2.084 538 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 538 D C 2.087 178.397 176.300 0.015 0.000 0.990 538 D CA 1.240 55.269 54.000 0.049 0.000 0.826 538 D CB 0.128 40.952 40.800 0.040 0.000 0.971 538 D HN 0.522 nan 8.370 nan 0.000 0.453 539 L N 0.782 122.007 121.223 0.005 0.000 2.093 539 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 539 L C 2.163 178.946 176.870 -0.144 0.000 1.085 539 L CA 1.176 55.981 54.840 -0.058 0.000 0.755 539 L CB -0.768 41.261 42.059 -0.050 0.000 0.904 539 L HN 0.002 nan 8.230 nan 0.000 0.435 540 L N -1.080 120.069 121.223 -0.122 0.000 2.056 540 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 540 L C 2.269 179.039 176.870 -0.166 0.000 1.078 540 L CA 1.663 56.369 54.840 -0.223 0.000 0.749 540 L CB -0.422 41.605 42.059 -0.053 0.000 0.901 540 L HN 0.255 nan 8.230 nan 0.000 0.433 541 L N -0.656 120.542 121.223 -0.041 0.000 2.141 541 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 541 L C 2.512 179.371 176.870 -0.017 0.000 1.094 541 L CA 1.442 56.280 54.840 -0.004 0.000 0.763 541 L CB -0.692 41.378 42.059 0.018 0.000 0.908 541 L HN 0.445 nan 8.230 nan 0.000 0.437 542 E N 0.482 120.648 120.200 -0.057 0.000 2.017 542 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 542 E C 2.375 178.932 176.600 -0.071 0.000 0.997 542 E CA 1.300 57.674 56.400 -0.044 0.000 0.804 542 E CB 0.069 29.739 29.700 -0.050 0.000 0.757 542 E HN 0.302 nan 8.360 nan 0.000 0.448 543 M N 0.477 119.922 119.600 -0.257 0.000 2.159 543 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 543 M C 2.529 178.837 176.300 0.013 0.000 1.063 543 M CA 0.877 55.942 55.300 -0.391 0.000 1.110 543 M CB -0.982 30.784 32.600 -1.390 0.000 1.374 543 M HN 0.263 nan 8.290 nan 0.000 0.411 544 L N 1.193 122.427 121.223 0.019 0.000 2.046 544 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 544 L C 1.718 178.772 176.870 0.306 0.000 1.077 544 L CA 2.019 57.045 54.840 0.309 0.000 0.747 544 L CB -0.850 41.364 42.059 0.258 0.000 0.896 544 L HN 0.168 nan 8.230 nan 0.000 0.432 545 D N 0.127 120.646 120.400 0.198 0.000 2.178 545 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 545 D C 2.267 178.675 176.300 0.180 0.000 0.980 545 D CA 1.351 55.458 54.000 0.177 0.000 0.842 545 D CB -0.262 40.609 40.800 0.118 0.000 0.948 545 D HN 0.514 nan 8.370 nan 0.000 0.472 546 A N 1.056 123.994 122.820 0.196 0.000 1.903 546 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 546 A C 1.989 179.616 177.584 0.072 0.000 1.191 546 A CA 1.595 53.721 52.037 0.148 0.000 0.638 546 A CB -0.875 18.233 19.000 0.180 0.000 0.823 546 A HN 0.372 nan 8.150 nan 0.000 0.451 547 H N -0.356 118.818 119.070 0.172 0.000 2.326 547 H HA -0.030 4.526 4.556 -0.000 0.000 0.301 547 H C 0.841 176.205 175.328 0.060 0.000 1.081 547 H CA 1.084 57.209 56.048 0.128 0.000 1.334 547 H CB -0.105 29.753 29.762 0.161 0.000 1.385 547 H HN 0.357 nan 8.280 nan 0.000 0.504 548 R N 0.000 120.602 120.500 0.170 0.000 2.786 548 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 548 R CA 0.000 56.124 56.100 0.040 0.000 0.921 548 R CB 0.000 30.319 30.300 0.031 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535