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 2qr9_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYXXX RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFLSS TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLSDLLLEML DAHRL 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 0.000 174.619 174.600 0.031 0.000 1.055 305 S CA 0.000 58.221 58.200 0.035 0.000 1.107 305 S CB 0.000 63.206 63.200 0.011 0.000 0.593 306 L N 1.248 122.486 121.223 0.026 0.000 2.051 306 L HA 0.465 4.739 4.340 -0.110 0.000 0.214 306 L C 2.902 179.779 176.870 0.013 0.000 1.076 306 L CA 3.298 58.147 54.840 0.015 0.000 0.758 306 L CB -2.059 40.007 42.059 0.011 0.000 0.890 306 L HN 1.419 nan 8.230 nan 0.000 0.433 307 A N -1.604 121.232 122.820 0.026 0.000 1.984 307 A HA 0.254 4.508 4.320 -0.110 0.000 0.214 307 A C 2.199 179.776 177.584 -0.012 0.000 1.173 307 A CA 0.887 52.928 52.037 0.006 0.000 0.673 307 A CB -0.295 18.714 19.000 0.015 0.000 0.830 307 A HN 0.611 nan 8.150 nan 0.000 0.453 308 L N 0.829 122.051 121.223 -0.002 0.000 2.465 308 L HA -0.067 4.208 4.340 -0.110 0.000 0.224 308 L C 2.323 179.184 176.870 -0.014 0.000 1.145 308 L CA 1.207 56.037 54.840 -0.016 0.000 0.834 308 L CB -0.187 41.868 42.059 -0.005 0.000 0.944 308 L HN 0.562 nan 8.230 nan 0.000 0.451 309 S N -1.293 114.401 115.700 -0.009 0.000 2.535 309 S HA 0.183 4.587 4.470 -0.110 0.000 0.214 309 S C 0.761 175.348 174.600 -0.021 0.000 0.980 309 S CA -0.434 57.758 58.200 -0.012 0.000 0.907 309 S CB -0.122 63.074 63.200 -0.006 0.000 0.790 309 S HN 0.179 nan 8.310 nan 0.000 0.510 310 L N 3.431 124.638 121.223 -0.026 0.000 2.456 310 L HA 0.231 4.506 4.340 -0.110 0.000 0.272 310 L C 1.202 178.041 176.870 -0.052 0.000 1.189 310 L CA -0.286 54.533 54.840 -0.035 0.000 0.846 310 L CB 0.499 42.536 42.059 -0.036 0.000 1.111 310 L HN 0.343 nan 8.230 nan 0.000 0.475 311 T N -0.400 114.117 114.554 -0.061 0.000 2.813 311 T HA 0.264 4.548 4.350 -0.110 0.000 0.297 311 T C 1.214 175.824 174.700 -0.149 0.000 1.036 311 T CA -0.167 61.876 62.100 -0.096 0.000 1.044 311 T CB 1.398 70.215 68.868 -0.085 0.000 0.993 311 T HN 0.663 nan 8.240 nan 0.000 0.535 312 A N 1.303 123.963 122.820 -0.267 0.000 1.892 312 A HA -0.129 4.125 4.320 -0.110 0.000 0.218 312 A C 2.090 179.489 177.584 -0.309 0.000 1.188 312 A CA 1.923 53.718 52.037 -0.403 0.000 0.631 312 A CB -1.134 17.320 19.000 -0.912 0.000 0.822 312 A HN 0.928 nan 8.150 nan 0.000 0.447 313 D N -0.603 119.630 120.400 -0.278 0.000 2.149 313 D HA -0.153 4.421 4.640 -0.110 0.000 0.198 313 D C 2.184 178.466 176.300 -0.029 0.000 0.990 313 D CA 1.554 55.525 54.000 -0.048 0.000 0.839 313 D CB -0.363 40.444 40.800 0.013 0.000 0.948 313 D HN 0.664 nan 8.370 nan 0.000 0.460 314 Q N -0.584 119.186 119.800 -0.051 0.000 2.172 314 Q HA -0.077 4.197 4.340 -0.110 0.000 0.200 314 Q C 2.020 178.002 176.000 -0.030 0.000 0.964 314 Q CA 0.703 56.488 55.803 -0.030 0.000 0.855 314 Q CB -0.041 28.679 28.738 -0.031 0.000 0.918 314 Q HN 0.168 nan 8.270 nan 0.000 0.444 315 M N 0.180 119.752 119.600 -0.047 0.000 2.067 315 M HA -0.148 4.266 4.480 -0.110 0.000 0.260 315 M C 1.928 178.214 176.300 -0.023 0.000 1.069 315 M CA 1.548 56.823 55.300 -0.041 0.000 1.117 315 M CB -0.405 32.163 32.600 -0.054 0.000 1.334 315 M HN 0.005 nan 8.290 nan 0.000 0.407 316 V N -0.197 119.709 119.914 -0.013 0.000 2.282 316 V HA -0.312 3.743 4.120 -0.110 0.000 0.249 316 V C 2.390 178.493 176.094 0.015 0.000 1.057 316 V CA 2.218 64.523 62.300 0.009 0.000 1.032 316 V CB -1.217 30.630 31.823 0.041 0.000 0.645 316 V HN 0.586 nan 8.190 nan 0.000 0.447 317 S N 0.002 115.711 115.700 0.015 0.000 2.359 317 S HA -0.229 4.175 4.470 -0.110 0.000 0.224 317 S C 2.225 176.836 174.600 0.019 0.000 1.035 317 S CA 1.549 59.762 58.200 0.020 0.000 1.018 317 S CB -0.603 62.607 63.200 0.017 0.000 0.876 317 S HN 0.679 nan 8.310 nan 0.000 0.448 318 A N 1.385 124.209 122.820 0.006 0.000 1.908 318 A HA -0.061 4.193 4.320 -0.110 0.000 0.218 318 A C 2.136 179.726 177.584 0.011 0.000 1.181 318 A CA 1.310 53.349 52.037 0.003 0.000 0.627 318 A CB -0.758 18.232 19.000 -0.015 0.000 0.818 318 A HN 0.465 nan 8.150 nan 0.000 0.445 319 L N -0.900 120.329 121.223 0.010 0.000 2.093 319 L HA -0.131 4.143 4.340 -0.110 0.000 0.208 319 L C 2.566 179.483 176.870 0.078 0.000 1.085 319 L CA 0.848 55.711 54.840 0.038 0.000 0.755 319 L CB -0.530 41.536 42.059 0.011 0.000 0.904 319 L HN 0.370 nan 8.230 nan 0.000 0.435 320 L N -0.343 120.912 121.223 0.053 0.000 2.046 320 L HA -0.225 4.049 4.340 -0.110 0.000 0.208 320 L C 2.193 179.112 176.870 0.082 0.000 1.077 320 L CA 1.127 56.006 54.840 0.066 0.000 0.747 320 L CB -0.584 41.507 42.059 0.053 0.000 0.896 320 L HN 0.269 nan 8.230 nan 0.000 0.432 321 D N 0.264 120.706 120.400 0.069 0.000 2.178 321 D HA -0.138 4.436 4.640 -0.110 0.000 0.201 321 D C 2.074 178.432 176.300 0.096 0.000 0.980 321 D CA 1.393 55.435 54.000 0.070 0.000 0.842 321 D CB -0.037 40.793 40.800 0.050 0.000 0.948 321 D HN 0.309 nan 8.370 nan 0.000 0.472 322 A N 0.629 123.521 122.820 0.120 0.000 2.208 322 A HA -0.048 4.206 4.320 -0.110 0.000 0.209 322 A C 0.891 178.667 177.584 0.320 0.000 1.161 322 A CA 0.145 52.292 52.037 0.183 0.000 0.782 322 A CB -0.065 19.009 19.000 0.123 0.000 0.816 322 A HN -0.062 nan 8.150 nan 0.000 0.477 323 E N 1.736 122.075 120.200 0.232 0.000 2.529 323 E HA 0.111 4.395 4.350 -0.110 0.000 0.259 323 E C -2.086 174.586 176.600 0.120 0.000 0.966 323 E CA -1.009 55.488 56.400 0.162 0.000 0.937 323 E CB 0.336 30.104 29.700 0.112 0.000 0.923 323 E HN 0.372 nan 8.360 nan 0.000 0.468 324 P HA 0.281 nan 4.420 nan 0.000 0.276 324 P C -2.422 174.858 177.300 -0.034 0.000 1.252 324 P CA -1.178 61.938 63.100 0.026 0.000 0.802 324 P CB -0.242 31.459 31.700 0.001 0.000 1.035 325 P HA 0.379 nan 4.420 nan 0.000 0.278 325 P C -0.254 176.988 177.300 -0.096 0.000 1.266 325 P CA -0.481 62.563 63.100 -0.093 0.000 0.807 325 P CB 0.701 32.330 31.700 -0.119 0.000 1.094 326 I N 0.917 121.458 120.570 -0.047 0.000 2.416 326 I HA 0.162 4.266 4.170 -0.110 0.000 0.288 326 I C 0.541 176.629 176.117 -0.049 0.000 1.051 326 I CA -0.404 60.859 61.300 -0.062 0.000 1.375 326 I CB 0.125 38.076 38.000 -0.082 0.000 1.407 326 I HN 0.061 nan 8.210 nan 0.000 0.516 327 L N 6.464 127.658 121.223 -0.049 0.000 2.379 327 L HA 0.381 4.656 4.340 -0.110 0.000 0.269 327 L C -0.576 176.289 176.870 -0.008 0.000 1.084 327 L CA -0.740 54.119 54.840 0.032 0.000 0.802 327 L CB 0.772 42.863 42.059 0.052 0.000 1.175 327 L HN 0.382 nan 8.230 nan 0.000 0.448 328 Y N 0.381 120.706 120.300 0.043 0.000 2.307 328 Y HA 0.180 4.666 4.550 -0.108 0.000 0.324 328 Y C 0.865 176.806 175.900 0.068 0.000 1.238 328 Y CA 0.343 58.478 58.100 0.059 0.000 1.280 328 Y CB 1.755 40.258 38.460 0.072 0.000 1.248 328 Y HN 0.578 nan 8.280 nan 0.000 0.508 329 S N 0.679 116.492 115.700 0.188 0.000 2.646 329 S HA 0.273 4.677 4.470 -0.110 0.000 0.273 329 S C -0.527 174.183 174.600 0.185 0.000 1.168 329 S CA -0.723 57.564 58.200 0.145 0.000 1.013 329 S CB 0.423 63.682 63.200 0.098 0.000 1.098 329 S HN 0.642 nan 8.310 nan 0.000 0.544 330 E N 0.445 120.710 120.200 0.108 0.000 2.331 330 E HA 0.334 4.619 4.350 -0.110 0.000 0.272 330 E C -0.682 175.973 176.600 0.092 0.000 1.036 330 E CA -0.243 56.186 56.400 0.048 0.000 0.864 330 E CB 0.492 30.157 29.700 -0.059 0.000 1.035 330 E HN 0.524 nan 8.360 nan 0.000 0.408 336 P HA 0.530 nan 4.420 nan 0.000 0.267 336 P C -0.724 176.458 177.300 -0.197 0.000 1.200 336 P CA -0.295 62.640 63.100 -0.274 0.000 0.772 336 P CB -0.020 31.606 31.700 -0.125 0.000 0.855 337 F N 0.116 120.057 119.950 -0.015 0.000 2.378 337 F HA 0.444 4.911 4.527 -0.101 0.000 0.319 337 F C 1.412 177.196 175.800 -0.025 0.000 1.155 337 F CA -0.332 57.655 58.000 -0.023 0.000 1.157 337 F CB 0.470 39.453 39.000 -0.029 0.000 1.252 337 F HN 0.365 nan 8.300 nan 0.000 0.550 338 S N -0.849 114.970 115.700 0.199 0.000 2.806 338 S HA 0.375 4.779 4.470 -0.110 0.000 0.306 338 S C 0.653 175.274 174.600 0.035 0.000 1.167 338 S CA -0.628 57.622 58.200 0.085 0.000 0.847 338 S CB 1.589 64.819 63.200 0.050 0.000 1.216 338 S HN 0.661 nan 8.310 nan 0.000 0.532 339 E N 0.377 120.580 120.200 0.006 0.000 2.047 339 E HA -0.063 4.221 4.350 -0.110 0.000 0.191 339 E C 2.067 178.650 176.600 -0.028 0.000 0.987 339 E CA 1.303 57.691 56.400 -0.020 0.000 0.799 339 E CB -0.552 29.139 29.700 -0.016 0.000 0.752 339 E HN 0.720 nan 8.360 nan 0.000 0.449 340 A N 0.724 123.534 122.820 -0.015 0.000 1.873 340 A HA -0.175 4.079 4.320 -0.110 0.000 0.215 340 A C 2.352 179.923 177.584 -0.022 0.000 1.186 340 A CA 1.961 53.987 52.037 -0.018 0.000 0.616 340 A CB -0.864 18.129 19.000 -0.012 0.000 0.823 340 A HN 0.425 nan 8.150 nan 0.000 0.442 341 S N -1.256 114.443 115.700 -0.003 0.000 2.423 341 S HA -0.176 4.228 4.470 -0.110 0.000 0.231 341 S C 1.920 176.489 174.600 -0.052 0.000 1.014 341 S CA 1.854 60.061 58.200 0.012 0.000 0.965 341 S CB -0.373 62.878 63.200 0.086 0.000 0.785 341 S HN 0.374 nan 8.310 nan 0.000 0.495 342 M N 1.498 121.026 119.600 -0.120 0.000 2.098 342 M HA 0.286 4.700 4.480 -0.110 0.000 0.262 342 M C 2.033 178.194 176.300 -0.231 0.000 1.072 342 M CA 1.608 56.730 55.300 -0.296 0.000 1.133 342 M CB -0.896 31.512 32.600 -0.321 0.000 1.344 342 M HN 0.229 nan 8.290 nan 0.000 0.414 343 M N -0.465 119.053 119.600 -0.136 0.000 2.296 343 M HA 0.003 4.417 4.480 -0.110 0.000 0.265 343 M C 2.101 178.359 176.300 -0.070 0.000 1.064 343 M CA 1.396 56.643 55.300 -0.088 0.000 1.109 343 M CB -1.844 30.741 32.600 -0.025 0.000 1.396 343 M HN 0.483 nan 8.290 nan 0.000 0.430 344 G N 0.479 109.241 108.800 -0.063 0.000 2.418 344 G HA2 -0.162 3.732 3.960 -0.110 0.000 0.217 344 G HA3 -0.162 3.732 3.960 -0.110 0.000 0.217 344 G C 1.650 176.520 174.900 -0.050 0.000 1.158 344 G CA 0.399 45.474 45.100 -0.042 0.000 0.771 344 G HN 0.384 nan 8.290 nan 0.000 0.545 345 L N -0.064 121.110 121.223 -0.081 0.000 2.017 345 L HA -0.025 4.249 4.340 -0.110 0.000 0.208 345 L C 2.946 179.762 176.870 -0.090 0.000 1.073 345 L CA 0.665 55.456 54.840 -0.081 0.000 0.745 345 L CB -0.447 41.543 42.059 -0.115 0.000 0.894 345 L HN 0.181 nan 8.230 nan 0.000 0.432 346 L N -0.465 120.667 121.223 -0.152 0.000 2.046 346 L HA -0.182 4.092 4.340 -0.110 0.000 0.208 346 L C 2.865 179.726 176.870 -0.016 0.000 1.077 346 L CA 1.942 56.701 54.840 -0.135 0.000 0.747 346 L CB -1.048 40.873 42.059 -0.230 0.000 0.896 346 L HN 0.487 nan 8.230 nan 0.000 0.432 347 T N -3.371 111.179 114.554 -0.006 0.000 2.777 347 T HA -0.182 4.102 4.350 -0.110 0.000 0.266 347 T C 1.792 176.507 174.700 0.024 0.000 1.040 347 T CA 1.208 63.326 62.100 0.029 0.000 1.141 347 T CB -0.491 68.390 68.868 0.022 0.000 0.868 347 T HN 0.245 nan 8.240 nan 0.000 0.444 348 N N 1.234 119.940 118.700 0.009 0.000 2.104 348 N HA -0.105 4.569 4.740 -0.110 0.000 0.190 348 N C 1.938 177.470 175.510 0.037 0.000 1.024 348 N CA 1.407 54.467 53.050 0.017 0.000 0.853 348 N CB -0.439 38.054 38.487 0.010 0.000 1.008 348 N HN 0.356 nan 8.380 nan 0.000 0.424 349 L N 1.468 122.715 121.223 0.040 0.000 1.976 349 L HA -0.038 4.237 4.340 -0.110 0.000 0.209 349 L C 2.449 179.371 176.870 0.086 0.000 1.071 349 L CA 2.188 57.067 54.840 0.066 0.000 0.746 349 L CB -1.268 40.829 42.059 0.064 0.000 0.890 349 L HN 0.198 nan 8.230 nan 0.000 0.432 350 A N -0.656 122.222 122.820 0.096 0.000 1.917 350 A HA -0.348 3.906 4.320 -0.110 0.000 0.219 350 A C 2.076 179.714 177.584 0.091 0.000 1.182 350 A CA 2.207 54.324 52.037 0.132 0.000 0.633 350 A CB -1.248 17.863 19.000 0.184 0.000 0.819 350 A HN 0.680 nan 8.150 nan 0.000 0.448 351 D N -1.031 119.398 120.400 0.049 0.000 2.097 351 D HA -0.174 4.400 4.640 -0.110 0.000 0.195 351 D C 2.138 178.459 176.300 0.035 0.000 0.989 351 D CA 1.576 55.581 54.000 0.008 0.000 0.827 351 D CB -0.139 40.660 40.800 -0.003 0.000 0.966 351 D HN 0.447 nan 8.370 nan 0.000 0.456 352 R N -0.073 120.468 120.500 0.069 0.000 2.092 352 R HA -0.047 4.227 4.340 -0.110 0.000 0.231 352 R C 2.378 178.784 176.300 0.176 0.000 1.119 352 R CA 1.253 57.419 56.100 0.110 0.000 0.970 352 R CB -0.148 30.228 30.300 0.127 0.000 0.864 352 R HN 0.398 nan 8.270 nan 0.000 0.440 353 E N 0.591 120.882 120.200 0.152 0.000 2.150 353 E HA -0.153 4.131 4.350 -0.110 0.000 0.193 353 E C 1.995 178.689 176.600 0.156 0.000 0.985 353 E CA 0.732 57.231 56.400 0.165 0.000 0.814 353 E CB -0.003 29.769 29.700 0.120 0.000 0.752 353 E HN 0.295 nan 8.360 nan 0.000 0.466 354 L N 0.455 121.740 121.223 0.105 0.000 2.046 354 L HA -0.197 4.078 4.340 -0.110 0.000 0.208 354 L C 2.405 179.308 176.870 0.056 0.000 1.077 354 L CA 0.754 55.633 54.840 0.065 0.000 0.747 354 L CB -0.251 41.782 42.059 -0.043 0.000 0.896 354 L HN 0.066 nan 8.230 nan 0.000 0.432 355 V N -0.866 119.063 119.914 0.025 0.000 2.295 355 V HA -0.328 3.726 4.120 -0.110 0.000 0.246 355 V C 2.436 178.500 176.094 -0.049 0.000 1.049 355 V CA 1.730 64.005 62.300 -0.041 0.000 1.024 355 V CB -0.828 30.929 31.823 -0.110 0.000 0.648 355 V HN 0.486 nan 8.190 nan 0.000 0.447 356 H N -1.098 118.015 119.070 0.071 0.000 2.423 356 H HA -0.091 4.398 4.556 -0.112 0.000 0.297 356 H C 2.249 177.659 175.328 0.137 0.000 1.075 356 H CA 1.813 57.917 56.048 0.093 0.000 1.342 356 H CB -0.103 29.705 29.762 0.077 0.000 1.395 356 H HN 0.374 nan 8.280 nan 0.000 0.530 357 M N 0.609 120.350 119.600 0.235 0.000 2.159 357 M HA -0.138 4.276 4.480 -0.110 0.000 0.263 357 M C 2.012 178.509 176.300 0.329 0.000 1.063 357 M CA 1.378 56.835 55.300 0.262 0.000 1.110 357 M CB -0.065 32.645 32.600 0.183 0.000 1.374 357 M HN 0.124 nan 8.290 nan 0.000 0.411 358 I N 0.398 121.083 120.570 0.193 0.000 2.252 358 I HA -0.318 3.786 4.170 -0.110 0.000 0.245 358 I C 1.949 178.141 176.117 0.125 0.000 1.102 358 I CA 0.966 62.350 61.300 0.140 0.000 1.385 358 I CB -0.602 37.454 38.000 0.093 0.000 1.064 358 I HN 0.373 nan 8.210 nan 0.000 0.414 359 N N -0.019 118.763 118.700 0.136 0.000 2.244 359 N HA -0.227 4.447 4.740 -0.110 0.000 0.183 359 N C 1.590 177.190 175.510 0.149 0.000 1.016 359 N CA 1.331 54.455 53.050 0.123 0.000 0.866 359 N CB -0.288 38.263 38.487 0.108 0.000 0.980 359 N HN 0.537 nan 8.380 nan 0.000 0.430 360 W N 2.181 123.489 121.300 0.013 0.000 2.418 360 W HA 0.057 4.652 4.660 -0.109 0.000 0.292 360 W C 2.250 178.713 176.519 -0.094 0.000 1.213 360 W CA 1.510 58.843 57.345 -0.020 0.000 1.283 360 W CB -0.267 29.186 29.460 -0.013 0.000 1.119 360 W HN 0.002 nan 8.180 nan 0.000 0.542 361 A N 1.187 123.778 122.820 -0.383 0.000 1.902 361 A HA -0.214 4.040 4.320 -0.110 0.000 0.217 361 A C 1.957 179.158 177.584 -0.637 0.000 1.181 361 A CA 1.960 53.404 52.037 -0.987 0.000 0.623 361 A CB -0.772 17.738 19.000 -0.818 0.000 0.818 361 A HN 0.396 nan 8.150 nan 0.000 0.443 362 K N -0.755 119.551 120.400 -0.156 0.000 2.281 362 K HA -0.111 4.143 4.320 -0.110 0.000 0.203 362 K C 1.747 178.327 176.600 -0.034 0.000 1.046 362 K CA 1.338 57.662 56.287 0.062 0.000 0.938 362 K CB -0.119 32.425 32.500 0.073 0.000 0.737 362 K HN 0.402 nan 8.250 nan 0.000 0.458 363 R N 0.373 120.767 120.500 -0.176 0.000 2.362 363 R HA 0.110 4.385 4.340 -0.110 0.000 0.227 363 R C -0.173 175.981 176.300 -0.244 0.000 0.905 363 R CA -0.159 55.849 56.100 -0.154 0.000 1.067 363 R CB 0.688 30.931 30.300 -0.094 0.000 1.078 363 R HN -0.116 nan 8.270 nan 0.000 0.516 364 V N 4.200 123.858 119.914 -0.426 0.000 2.421 364 V HA 0.084 4.138 4.120 -0.110 0.000 0.271 364 V C -2.065 173.942 176.094 -0.145 0.000 1.031 364 V CA -1.513 60.545 62.300 -0.403 0.000 1.032 364 V CB 0.593 32.015 31.823 -0.668 0.000 1.009 364 V HN -0.016 nan 8.190 nan 0.000 0.477 365 P HA 0.160 nan 4.420 nan 0.000 0.264 365 P C 1.064 178.373 177.300 0.014 0.000 1.183 365 P CA 1.552 64.634 63.100 -0.029 0.000 0.763 365 P CB 0.543 32.221 31.700 -0.037 0.000 0.807 366 G N 2.155 110.999 108.800 0.072 0.000 2.317 366 G HA2 -0.381 3.513 3.960 -0.110 0.000 0.227 366 G HA3 -0.381 3.513 3.960 -0.110 0.000 0.227 366 G C 0.931 175.947 174.900 0.194 0.000 1.042 366 G CA 0.242 45.445 45.100 0.171 0.000 0.623 366 G HN 0.490 nan 8.290 nan 0.000 0.509 367 F N 2.403 122.338 119.950 -0.024 0.000 2.102 367 F HA 0.029 4.490 4.527 -0.110 0.000 0.298 367 F C 2.783 178.565 175.800 -0.029 0.000 1.105 367 F CA 2.895 60.869 58.000 -0.043 0.000 1.239 367 F CB -0.266 38.657 39.000 -0.128 0.000 0.991 367 F HN 0.495 nan 8.300 nan 0.000 0.474 368 V N -2.408 117.519 119.914 0.022 0.000 3.241 368 V HA -0.135 3.919 4.120 -0.110 0.000 0.269 368 V C 1.457 177.482 176.094 -0.116 0.000 1.151 368 V CA 1.730 63.990 62.300 -0.067 0.000 1.158 368 V CB -0.972 30.851 31.823 0.001 0.000 0.764 368 V HN 0.193 nan 8.190 nan 0.000 0.508 369 D N 1.014 121.348 120.400 -0.111 0.000 2.269 369 D HA 0.114 4.688 4.640 -0.110 0.000 0.208 369 D C 0.953 177.099 176.300 -0.258 0.000 0.963 369 D CA 0.650 54.531 54.000 -0.198 0.000 0.864 369 D CB -0.088 40.530 40.800 -0.303 0.000 0.936 369 D HN 0.471 nan 8.370 nan 0.000 0.505 370 L N 0.981 122.049 121.223 -0.259 0.000 2.439 370 L HA 0.170 4.444 4.340 -0.110 0.000 0.261 370 L C 1.214 177.946 176.870 -0.230 0.000 1.153 370 L CA -0.678 54.004 54.840 -0.263 0.000 0.808 370 L CB 0.467 42.340 42.059 -0.310 0.000 1.126 370 L HN -0.070 nan 8.230 nan 0.000 0.460 371 T N -1.322 113.124 114.554 -0.180 0.000 2.903 371 T HA 0.027 4.312 4.350 -0.110 0.000 0.314 371 T C 1.059 175.706 174.700 -0.089 0.000 1.078 371 T CA -0.597 61.434 62.100 -0.116 0.000 1.114 371 T CB 0.735 69.554 68.868 -0.082 0.000 0.987 371 T HN 0.433 nan 8.240 nan 0.000 0.548 372 L N 1.190 122.386 121.223 -0.046 0.000 2.043 372 L HA -0.141 4.134 4.340 -0.110 0.000 0.212 372 L C 2.665 179.565 176.870 0.050 0.000 1.075 372 L CA 1.991 56.823 54.840 -0.013 0.000 0.752 372 L CB -1.321 40.742 42.059 0.006 0.000 0.891 372 L HN 0.981 nan 8.230 nan 0.000 0.432 373 H N -0.588 118.476 119.070 -0.012 0.000 2.319 373 H HA -0.181 4.311 4.556 -0.107 0.000 0.299 373 H C 1.612 177.007 175.328 0.112 0.000 1.092 373 H CA 2.226 58.297 56.048 0.039 0.000 1.302 373 H CB 0.096 29.866 29.762 0.013 0.000 1.373 373 H HN 0.357 nan 8.280 nan 0.000 0.497 374 D N 0.334 120.887 120.400 0.255 0.000 2.144 374 D HA -0.106 4.468 4.640 -0.110 0.000 0.200 374 D C 2.535 178.956 176.300 0.202 0.000 0.978 374 D CA 0.881 55.069 54.000 0.314 0.000 0.833 374 D CB -0.245 40.589 40.800 0.056 0.000 0.961 374 D HN 0.551 nan 8.370 nan 0.000 0.470 375 Q N 0.035 119.814 119.800 -0.035 0.000 2.119 375 Q HA -0.068 4.207 4.340 -0.110 0.000 0.201 375 Q C 2.281 178.398 176.000 0.194 0.000 0.972 375 Q CA 0.698 56.428 55.803 -0.122 0.000 0.847 375 Q CB 0.043 28.547 28.738 -0.389 0.000 0.903 375 Q HN 0.142 nan 8.270 nan 0.000 0.433 376 V N 0.384 120.366 119.914 0.112 0.000 2.343 376 V HA -0.292 3.762 4.120 -0.110 0.000 0.247 376 V C 2.160 178.314 176.094 0.101 0.000 1.051 376 V CA 2.308 64.666 62.300 0.096 0.000 1.036 376 V CB -0.575 31.263 31.823 0.026 0.000 0.654 376 V HN 0.440 nan 8.190 nan 0.000 0.451 377 H N -0.104 118.960 119.070 -0.010 0.000 2.321 377 H HA -0.113 4.380 4.556 -0.105 0.000 0.300 377 H C 2.050 177.380 175.328 0.002 0.000 1.087 377 H CA 1.992 58.009 56.048 -0.051 0.000 1.319 377 H CB -0.268 29.442 29.762 -0.087 0.000 1.379 377 H HN 0.315 nan 8.280 nan 0.000 0.501 378 L N -0.324 120.920 121.223 0.034 0.000 2.012 378 L HA -0.197 4.078 4.340 -0.110 0.000 0.210 378 L C 2.623 179.545 176.870 0.087 0.000 1.073 378 L CA 1.317 56.181 54.840 0.041 0.000 0.748 378 L CB -0.510 41.741 42.059 0.320 0.000 0.891 378 L HN 0.313 nan 8.230 nan 0.000 0.431 379 L N -0.543 120.798 121.223 0.197 0.000 2.046 379 L HA -0.213 4.062 4.340 -0.110 0.000 0.208 379 L C 2.548 179.565 176.870 0.244 0.000 1.077 379 L CA 1.282 56.249 54.840 0.212 0.000 0.747 379 L CB -0.462 41.728 42.059 0.219 0.000 0.896 379 L HN 0.272 nan 8.230 nan 0.000 0.432 380 E N -0.845 119.450 120.200 0.159 0.000 2.118 380 E HA -0.245 4.039 4.350 -0.110 0.000 0.195 380 E C 2.274 179.042 176.600 0.279 0.000 0.992 380 E CA 1.572 58.109 56.400 0.229 0.000 0.804 380 E CB -0.166 29.581 29.700 0.079 0.000 0.741 380 E HN 0.550 nan 8.360 nan 0.000 0.458 381 C N -0.036 119.257 119.300 -0.011 0.000 2.475 381 C HA 0.079 4.473 4.460 -0.110 0.000 0.279 381 C C 2.644 177.684 174.990 0.082 0.000 1.322 381 C CA 0.759 59.730 59.018 -0.078 0.000 1.734 381 C CB -0.468 27.077 27.740 -0.325 0.000 2.005 381 C HN 0.486 nan 8.230 nan 0.000 0.495 382 A N 0.562 123.438 122.820 0.094 0.000 2.195 382 A HA 0.044 4.298 4.320 -0.110 0.000 0.210 382 A C 1.956 179.582 177.584 0.070 0.000 1.165 382 A CA 0.414 52.491 52.037 0.067 0.000 0.806 382 A CB -0.627 18.425 19.000 0.087 0.000 0.847 382 A HN 0.852 nan 8.150 nan 0.000 0.482 383 W N -0.481 120.862 121.300 0.073 0.000 2.358 383 W HA -0.150 4.495 4.660 -0.025 0.000 0.303 383 W C 1.224 177.761 176.519 0.029 0.000 1.208 383 W CA 1.208 58.587 57.345 0.056 0.000 1.274 383 W CB -1.090 28.410 29.460 0.065 0.000 1.138 383 W HN 0.275 nan 8.180 nan 0.000 0.515 384 L N 1.875 122.535 121.223 -0.938 0.000 2.109 384 L HA -0.062 4.212 4.340 -0.110 0.000 0.207 384 L C 2.575 179.237 176.870 -0.347 0.000 1.086 384 L CA 1.978 56.303 54.840 -0.859 0.000 0.760 384 L CB -0.864 40.429 42.059 -1.276 0.000 0.910 384 L HN -0.036 nan 8.230 nan 0.000 0.437 385 E N -0.352 119.693 120.200 -0.258 0.000 2.085 385 E HA -0.251 4.033 4.350 -0.110 0.000 0.194 385 E C 2.220 178.789 176.600 -0.051 0.000 0.994 385 E CA 1.784 58.117 56.400 -0.112 0.000 0.801 385 E CB -0.235 29.429 29.700 -0.060 0.000 0.743 385 E HN 0.556 nan 8.360 nan 0.000 0.453 386 I N 0.922 121.470 120.570 -0.037 0.000 2.252 386 I HA -0.267 3.837 4.170 -0.110 0.000 0.245 386 I C 2.329 178.429 176.117 -0.029 0.000 1.102 386 I CA 0.893 62.168 61.300 -0.042 0.000 1.385 386 I CB -0.178 37.797 38.000 -0.042 0.000 1.064 386 I HN 0.092 nan 8.210 nan 0.000 0.414 387 L N -0.306 120.924 121.223 0.011 0.000 2.042 387 L HA -0.241 4.034 4.340 -0.110 0.000 0.210 387 L C 2.598 179.474 176.870 0.010 0.000 1.076 387 L CA 1.551 56.414 54.840 0.039 0.000 0.749 387 L CB -0.441 41.682 42.059 0.107 0.000 0.893 387 L HN 0.297 nan 8.230 nan 0.000 0.432 388 M N -0.966 118.621 119.600 -0.021 0.000 2.200 388 M HA -0.182 4.232 4.480 -0.110 0.000 0.265 388 M C 2.351 178.663 176.300 0.020 0.000 1.066 388 M CA 1.589 56.867 55.300 -0.036 0.000 1.127 388 M CB -0.186 32.374 32.600 -0.066 0.000 1.379 388 M HN 0.196 nan 8.290 nan 0.000 0.420 389 I N 0.309 120.932 120.570 0.090 0.000 2.226 389 I HA -0.197 3.907 4.170 -0.110 0.000 0.245 389 I C 2.287 178.614 176.117 0.351 0.000 1.100 389 I CA 1.467 62.921 61.300 0.257 0.000 1.374 389 I CB -0.388 37.782 38.000 0.284 0.000 1.057 389 I HN 0.307 nan 8.210 nan 0.000 0.413 390 G N 1.020 109.974 108.800 0.257 0.000 2.491 390 G HA2 -0.335 3.560 3.960 -0.110 0.000 0.218 390 G HA3 -0.335 3.560 3.960 -0.110 0.000 0.218 390 G C 1.563 176.507 174.900 0.074 0.000 1.180 390 G CA 1.078 46.312 45.100 0.223 0.000 0.774 390 G HN 0.391 nan 8.290 nan 0.000 0.562 391 L N 0.778 121.990 121.223 -0.019 0.000 2.013 391 L HA -0.080 4.194 4.340 -0.110 0.000 0.212 391 L C 2.964 179.731 176.870 -0.170 0.000 1.073 391 L CA 1.678 56.416 54.840 -0.170 0.000 0.753 391 L CB -0.734 41.154 42.059 -0.284 0.000 0.890 391 L HN 0.101 nan 8.230 nan 0.000 0.432 392 V N -0.665 119.206 119.914 -0.071 0.000 2.255 392 V HA -0.353 3.702 4.120 -0.110 0.000 0.247 392 V C 2.215 178.356 176.094 0.078 0.000 1.051 392 V CA 2.317 64.600 62.300 -0.028 0.000 1.018 392 V CB -1.077 30.748 31.823 0.004 0.000 0.641 392 V HN 0.781 nan 8.190 nan 0.000 0.445 393 W N 1.187 122.447 121.300 -0.067 0.000 2.302 393 W HA -0.292 4.299 4.660 -0.115 0.000 0.320 393 W C 2.694 179.050 176.519 -0.271 0.000 1.241 393 W CA 2.198 59.357 57.345 -0.309 0.000 1.264 393 W CB -0.334 28.513 29.460 -1.020 0.000 1.154 393 W HN 0.169 nan 8.180 nan 0.000 0.483 394 R N -0.028 120.252 120.500 -0.366 0.000 2.127 394 R HA -0.135 4.140 4.340 -0.110 0.000 0.238 394 R C 2.230 178.342 176.300 -0.312 0.000 1.134 394 R CA 1.882 57.746 56.100 -0.393 0.000 0.975 394 R CB -0.582 29.573 30.300 -0.241 0.000 0.865 394 R HN 0.092 nan 8.270 nan 0.000 0.447 395 S N 0.278 115.825 115.700 -0.256 0.000 2.558 395 S HA 0.069 4.474 4.470 -0.110 0.000 0.217 395 S C 1.694 176.230 174.600 -0.107 0.000 0.975 395 S CA 0.082 58.179 58.200 -0.172 0.000 0.912 395 S CB 0.134 63.194 63.200 -0.235 0.000 0.776 395 S HN 0.213 nan 8.310 nan 0.000 0.526 396 M N 1.788 121.268 119.600 -0.199 0.000 2.204 396 M HA -0.254 4.161 4.480 -0.110 0.000 0.255 396 M C 2.374 178.571 176.300 -0.172 0.000 1.073 396 M CA 2.408 57.596 55.300 -0.186 0.000 1.084 396 M CB -0.994 31.395 32.600 -0.351 0.000 1.289 396 M HN 0.565 nan 8.290 nan 0.000 0.419 397 E N -0.414 119.643 120.200 -0.237 0.000 2.463 397 E HA -0.054 4.230 4.350 -0.110 0.000 0.191 397 E C 0.192 176.497 176.600 -0.491 0.000 1.083 397 E CA 0.365 56.561 56.400 -0.340 0.000 0.872 397 E CB -0.828 28.621 29.700 -0.419 0.000 0.966 397 E HN 0.614 nan 8.360 nan 0.000 0.491 398 H N 0.394 119.383 119.070 -0.136 0.000 2.336 398 H HA 0.234 4.724 4.556 -0.109 0.000 0.230 398 H C -2.635 172.638 175.328 -0.091 0.000 1.426 398 H CA -2.311 53.673 56.048 -0.106 0.000 1.359 398 H CB 0.728 30.419 29.762 -0.119 0.000 1.555 398 H HN 0.168 nan 8.280 nan 0.000 0.512 399 P HA -0.058 nan 4.420 nan 0.000 0.260 399 P C 1.254 178.554 177.300 0.000 0.000 1.172 399 P CA 1.412 64.499 63.100 -0.022 0.000 0.760 399 P CB 0.480 32.160 31.700 -0.033 0.000 0.773 400 G N 2.004 110.800 108.800 -0.007 0.000 2.176 400 G HA2 -0.241 3.653 3.960 -0.110 0.000 0.253 400 G HA3 -0.241 3.653 3.960 -0.110 0.000 0.253 400 G C -0.088 174.825 174.900 0.022 0.000 0.979 400 G CA 0.014 45.120 45.100 0.010 0.000 0.641 400 G HN 0.581 nan 8.290 nan 0.000 0.530 401 K N -0.422 119.978 120.400 0.001 0.000 2.435 401 K HA 0.731 4.986 4.320 -0.110 0.000 0.251 401 K C -0.563 175.960 176.600 -0.128 0.000 0.954 401 K CA -0.976 55.303 56.287 -0.012 0.000 0.820 401 K CB 2.219 34.728 32.500 0.015 0.000 1.292 401 K HN 0.084 nan 8.250 nan 0.000 0.436 402 L N 2.870 123.967 121.223 -0.210 0.000 2.265 402 L HA 0.380 4.654 4.340 -0.110 0.000 0.289 402 L C -0.179 176.438 176.870 -0.422 0.000 1.033 402 L CA -0.716 53.839 54.840 -0.475 0.000 0.814 402 L CB 1.037 42.560 42.059 -0.894 0.000 1.203 402 L HN 0.447 nan 8.230 nan 0.000 0.423 403 L N 3.557 124.518 121.223 -0.437 0.000 2.384 403 L HA 0.148 4.422 4.340 -0.110 0.000 0.258 403 L C 0.713 177.380 176.870 -0.339 0.000 1.266 403 L CA -0.048 54.572 54.840 -0.366 0.000 1.162 403 L CB -0.110 41.693 42.059 -0.427 0.000 1.375 403 L HN 0.551 nan 8.230 nan 0.000 0.420 404 F N 2.537 122.383 119.950 -0.174 0.000 2.126 404 F HA -0.082 4.369 4.527 -0.126 0.000 0.299 404 F C 1.495 177.215 175.800 -0.133 0.000 1.096 404 F CA 1.289 59.207 58.000 -0.136 0.000 1.255 404 F CB -0.181 38.757 39.000 -0.104 0.000 0.997 404 F HN 0.517 nan 8.300 nan 0.000 0.479 405 A N -1.989 120.840 122.820 0.015 0.000 2.602 405 A HA 0.522 4.776 4.320 -0.110 0.000 0.290 405 A C -2.107 175.342 177.584 -0.225 0.000 1.114 405 A CA -1.036 50.917 52.037 -0.139 0.000 0.683 405 A CB 0.316 19.245 19.000 -0.118 0.000 1.281 405 A HN -0.163 nan 8.150 nan 0.000 0.416 406 P HA -0.118 nan 4.420 nan 0.000 0.219 406 P C 0.618 177.825 177.300 -0.156 0.000 1.146 406 P CA 1.773 64.677 63.100 -0.326 0.000 0.808 406 P CB 0.054 31.474 31.700 -0.467 0.000 0.779 407 N N -1.069 117.566 118.700 -0.108 0.000 2.238 407 N HA 0.092 4.766 4.740 -0.110 0.000 0.222 407 N C -0.174 175.397 175.510 0.102 0.000 1.133 407 N CA -0.079 53.022 53.050 0.084 0.000 0.854 407 N CB -0.130 38.515 38.487 0.263 0.000 1.041 407 N HN 0.067 nan 8.380 nan 0.000 0.510 408 L N 0.839 122.098 121.223 0.060 0.000 2.470 408 L HA 0.463 4.737 4.340 -0.110 0.000 0.256 408 L C -1.663 175.278 176.870 0.118 0.000 1.357 408 L CA -0.786 54.124 54.840 0.117 0.000 0.902 408 L CB 0.918 43.036 42.059 0.098 0.000 1.121 408 L HN 0.066 nan 8.230 nan 0.000 0.507 409 L N 3.610 124.879 121.223 0.076 0.000 2.262 409 L HA 0.594 4.868 4.340 -0.110 0.000 0.288 409 L C -1.324 175.615 176.870 0.115 0.000 1.035 409 L CA -0.012 54.837 54.840 0.015 0.000 0.820 409 L CB 0.915 42.919 42.059 -0.093 0.000 1.204 409 L HN 0.380 nan 8.230 nan 0.000 0.424 410 L N 4.671 126.006 121.223 0.187 0.000 2.313 410 L HA 0.584 4.858 4.340 -0.110 0.000 0.283 410 L C 0.526 177.550 176.870 0.257 0.000 1.013 410 L CA -0.541 54.470 54.840 0.284 0.000 0.816 410 L CB 1.345 43.694 42.059 0.484 0.000 1.236 410 L HN 0.692 nan 8.230 nan 0.000 0.419 411 D N 1.827 122.357 120.400 0.217 0.000 2.354 411 D HA 0.202 4.777 4.640 -0.110 0.000 0.247 411 D C 1.002 177.454 176.300 0.253 0.000 1.138 411 D CA -0.365 53.744 54.000 0.182 0.000 0.958 411 D CB 1.104 41.974 40.800 0.116 0.000 1.144 411 D HN 0.737 nan 8.370 nan 0.000 0.458 412 R N -0.110 120.515 120.500 0.208 0.000 2.070 412 R HA -0.162 4.112 4.340 -0.110 0.000 0.233 412 R C 2.681 179.020 176.300 0.065 0.000 1.137 412 R CA 2.249 58.440 56.100 0.152 0.000 0.945 412 R CB -0.998 29.373 30.300 0.118 0.000 0.845 412 R HN 0.676 nan 8.270 nan 0.000 0.430 413 N N 1.544 120.282 118.700 0.064 0.000 2.389 413 N HA -0.204 4.470 4.740 -0.110 0.000 0.194 413 N C 0.522 176.057 175.510 0.042 0.000 1.008 413 N CA 1.613 54.689 53.050 0.044 0.000 0.898 413 N CB -0.575 37.939 38.487 0.046 0.000 0.957 413 N HN 0.518 nan 8.380 nan 0.000 0.447 414 Q N -0.025 119.809 119.800 0.058 0.000 2.281 414 Q HA 0.296 4.570 4.340 -0.110 0.000 0.267 414 Q C 0.616 176.616 176.000 -0.000 0.000 1.053 414 Q CA -0.290 55.546 55.803 0.056 0.000 0.905 414 Q CB 0.834 29.636 28.738 0.106 0.000 1.195 414 Q HN 0.535 nan 8.270 nan 0.000 0.398 415 G N 2.517 111.323 108.800 0.011 0.000 2.527 415 G HA2 -0.037 3.858 3.960 -0.110 0.000 0.288 415 G HA3 -0.037 3.858 3.960 -0.110 0.000 0.288 415 G C 0.750 175.625 174.900 -0.043 0.000 0.651 415 G CA -0.006 45.087 45.100 -0.011 0.000 2.096 415 G HN 0.689 nan 8.290 nan 0.000 0.520 416 K N 0.108 120.445 120.400 -0.104 0.000 1.819 416 K HA 0.041 4.295 4.320 -0.110 0.000 0.222 416 K C 1.747 178.277 176.600 -0.118 0.000 1.205 416 K CA 1.022 57.203 56.287 -0.178 0.000 1.441 416 K CB -1.737 30.637 32.500 -0.211 0.000 0.860 416 K HN 1.114 nan 8.250 nan 0.000 0.354 417 C N 1.156 120.402 119.300 -0.091 0.000 2.437 417 C HA 0.314 4.708 4.460 -0.110 0.000 0.283 417 C C 1.283 176.238 174.990 -0.059 0.000 1.424 417 C CA 0.774 59.762 59.018 -0.050 0.000 1.782 417 C CB -0.396 27.337 27.740 -0.011 0.000 1.833 417 C HN 0.644 nan 8.230 nan 0.000 0.532 418 V N 2.432 122.288 119.914 -0.096 0.000 2.465 418 V HA 0.308 4.363 4.120 -0.110 0.000 0.279 418 V C -0.337 175.742 176.094 -0.024 0.000 1.045 418 V CA -0.497 61.772 62.300 -0.051 0.000 0.938 418 V CB 1.214 33.000 31.823 -0.062 0.000 0.986 418 V HN 0.401 nan 8.190 nan 0.000 0.467 419 E N 3.180 123.405 120.200 0.041 0.000 2.227 419 E HA 0.466 4.750 4.350 -0.110 0.000 0.282 419 E C 1.086 177.782 176.600 0.160 0.000 1.015 419 E CA 0.419 56.849 56.400 0.050 0.000 0.823 419 E CB 1.459 31.175 29.700 0.027 0.000 1.081 419 E HN 1.029 nan 8.360 nan 0.000 0.396 420 G N 3.146 112.004 108.800 0.096 0.000 2.176 420 G HA2 -0.312 3.582 3.960 -0.110 0.000 0.253 420 G HA3 -0.312 3.582 3.960 -0.110 0.000 0.253 420 G C 0.765 175.622 174.900 -0.072 0.000 0.979 420 G CA 0.510 45.685 45.100 0.126 0.000 0.641 420 G HN 0.551 nan 8.290 nan 0.000 0.530 421 M N 0.333 119.847 119.600 -0.144 0.000 2.435 421 M HA 0.322 4.736 4.480 -0.110 0.000 0.265 421 M C 2.031 178.253 176.300 -0.131 0.000 1.104 421 M CA 1.775 56.930 55.300 -0.242 0.000 1.140 421 M CB -0.621 31.817 32.600 -0.271 0.000 1.372 421 M HN 0.273 nan 8.290 nan 0.000 0.456 422 V N 2.270 122.104 119.914 -0.133 0.000 2.358 422 V HA -0.180 3.874 4.120 -0.110 0.000 0.246 422 V C 2.934 179.048 176.094 0.032 0.000 1.047 422 V CA 2.686 64.936 62.300 -0.085 0.000 1.035 422 V CB -0.720 31.051 31.823 -0.087 0.000 0.658 422 V HN 0.728 nan 8.190 nan 0.000 0.452 423 E N -0.235 119.974 120.200 0.016 0.000 2.077 423 E HA -0.255 4.030 4.350 -0.110 0.000 0.193 423 E C 1.889 178.520 176.600 0.052 0.000 0.989 423 E CA 1.920 58.340 56.400 0.034 0.000 0.800 423 E CB -0.667 29.048 29.700 0.025 0.000 0.746 423 E HN 0.726 nan 8.360 nan 0.000 0.452 424 I N -0.940 119.657 120.570 0.044 0.000 2.142 424 I HA -0.147 3.957 4.170 -0.110 0.000 0.240 424 I C 2.476 178.669 176.117 0.127 0.000 1.078 424 I CA 1.438 62.769 61.300 0.051 0.000 1.343 424 I CB -0.304 37.697 38.000 0.002 0.000 1.046 424 I HN 0.220 nan 8.210 nan 0.000 0.405 425 F N 1.510 121.434 119.950 -0.043 0.000 2.063 425 F HA -0.334 4.118 4.527 -0.126 0.000 0.298 425 F C 2.348 178.124 175.800 -0.039 0.000 1.109 425 F CA 1.966 59.953 58.000 -0.021 0.000 1.212 425 F CB -0.752 38.248 39.000 -0.001 0.000 0.973 425 F HN 0.151 nan 8.300 nan 0.000 0.480 426 D N -0.501 120.004 120.400 0.175 0.000 2.123 426 D HA -0.205 4.369 4.640 -0.110 0.000 0.196 426 D C 2.428 178.729 176.300 0.002 0.000 0.992 426 D CA 1.379 55.420 54.000 0.069 0.000 0.833 426 D CB -0.391 40.441 40.800 0.053 0.000 0.954 426 D HN 0.276 nan 8.370 nan 0.000 0.455 427 M N -0.262 119.340 119.600 0.002 0.000 2.175 427 M HA -0.101 4.314 4.480 -0.110 0.000 0.264 427 M C 2.235 178.484 176.300 -0.086 0.000 1.063 427 M CA 0.889 56.170 55.300 -0.031 0.000 1.119 427 M CB -0.134 32.472 32.600 0.010 0.000 1.377 427 M HN 0.006 nan 8.290 nan 0.000 0.415 428 L N -0.129 121.033 121.223 -0.102 0.000 2.056 428 L HA -0.188 4.087 4.340 -0.110 0.000 0.207 428 L C 2.316 179.071 176.870 -0.191 0.000 1.078 428 L CA 1.004 55.739 54.840 -0.175 0.000 0.749 428 L CB -0.520 41.386 42.059 -0.254 0.000 0.901 428 L HN 0.295 nan 8.230 nan 0.000 0.433 429 L N -0.527 120.605 121.223 -0.152 0.000 2.046 429 L HA -0.192 4.082 4.340 -0.110 0.000 0.208 429 L C 2.832 179.627 176.870 -0.125 0.000 1.077 429 L CA 1.201 55.964 54.840 -0.127 0.000 0.747 429 L CB -0.687 41.333 42.059 -0.066 0.000 0.896 429 L HN 0.242 nan 8.230 nan 0.000 0.432 430 A N -0.637 122.111 122.820 -0.120 0.000 1.972 430 A HA -0.175 4.080 4.320 -0.110 0.000 0.219 430 A C 2.321 179.786 177.584 -0.199 0.000 1.169 430 A CA 2.177 54.132 52.037 -0.137 0.000 0.635 430 A CB -0.760 18.161 19.000 -0.131 0.000 0.810 430 A HN 0.417 nan 8.150 nan 0.000 0.446 431 T N 0.475 114.879 114.554 -0.250 0.000 2.812 431 T HA -0.123 4.162 4.350 -0.110 0.000 0.264 431 T C 2.361 176.783 174.700 -0.463 0.000 1.042 431 T CA 1.757 63.620 62.100 -0.395 0.000 1.140 431 T CB -0.447 68.181 68.868 -0.401 0.000 0.870 431 T HN 0.781 nan 8.240 nan 0.000 0.445 432 S N 1.917 117.445 115.700 -0.287 0.000 2.382 432 S HA -0.106 4.299 4.470 -0.110 0.000 0.228 432 S C 2.291 176.839 174.600 -0.088 0.000 1.027 432 S CA 1.321 59.425 58.200 -0.160 0.000 0.991 432 S CB -0.679 62.444 63.200 -0.129 0.000 0.823 432 S HN 0.374 nan 8.310 nan 0.000 0.469 433 S N 1.927 117.564 115.700 -0.104 0.000 2.368 433 S HA 0.012 4.416 4.470 -0.110 0.000 0.224 433 S C 1.930 176.508 174.600 -0.037 0.000 1.029 433 S CA 1.195 59.359 58.200 -0.060 0.000 0.988 433 S CB -0.425 62.737 63.200 -0.063 0.000 0.838 433 S HN 0.529 nan 8.310 nan 0.000 0.462 434 R N 1.349 121.798 120.500 -0.086 0.000 2.083 434 R HA -0.054 4.220 4.340 -0.110 0.000 0.237 434 R C 1.662 178.038 176.300 0.126 0.000 1.137 434 R CA 1.622 57.699 56.100 -0.038 0.000 0.951 434 R CB -0.997 29.227 30.300 -0.128 0.000 0.851 434 R HN 0.321 nan 8.270 nan 0.000 0.434 435 F N 0.569 120.533 119.950 0.023 0.000 2.171 435 F HA -0.004 4.459 4.527 -0.107 0.000 0.300 435 F C 2.411 178.232 175.800 0.035 0.000 1.090 435 F CA 1.378 59.414 58.000 0.060 0.000 1.293 435 F CB -0.931 38.131 39.000 0.102 0.000 1.013 435 F HN 0.130 nan 8.300 nan 0.000 0.486 436 R N -0.031 120.580 120.500 0.185 0.000 2.082 436 R HA -0.203 4.071 4.340 -0.110 0.000 0.234 436 R C 2.376 178.713 176.300 0.063 0.000 1.136 436 R CA 1.731 57.874 56.100 0.072 0.000 0.935 436 R CB -0.417 29.890 30.300 0.011 0.000 0.842 436 R HN 0.155 nan 8.270 nan 0.000 0.430 437 M N 0.001 119.635 119.600 0.058 0.000 2.082 437 M HA -0.263 4.151 4.480 -0.110 0.000 0.258 437 M C 2.310 178.648 176.300 0.062 0.000 1.069 437 M CA 1.924 57.251 55.300 0.045 0.000 1.102 437 M CB -0.183 32.438 32.600 0.035 0.000 1.336 437 M HN 0.358 nan 8.290 nan 0.000 0.404 438 M N -0.906 118.756 119.600 0.103 0.000 2.374 438 M HA -0.134 4.281 4.480 -0.110 0.000 0.264 438 M C 0.441 176.791 176.300 0.083 0.000 1.067 438 M CA 0.625 55.989 55.300 0.106 0.000 1.103 438 M CB -0.539 32.161 32.600 0.167 0.000 1.402 438 M HN 0.338 nan 8.290 nan 0.000 0.444 439 N N 1.452 120.201 118.700 0.083 0.000 2.756 439 N HA -0.162 4.512 4.740 -0.110 0.000 0.248 439 N C -0.809 174.746 175.510 0.076 0.000 1.062 439 N CA 0.109 53.196 53.050 0.063 0.000 0.696 439 N CB -1.329 37.181 38.487 0.038 0.000 0.946 439 N HN 0.249 nan 8.380 nan 0.000 0.548 440 L N 0.625 121.905 121.223 0.096 0.000 2.578 440 L HA 0.066 4.341 4.340 -0.110 0.000 0.279 440 L C 0.520 177.490 176.870 0.167 0.000 1.227 440 L CA 0.923 55.793 54.840 0.050 0.000 0.900 440 L CB 0.457 42.431 42.059 -0.142 0.000 1.144 440 L HN 0.211 nan 8.230 nan 0.000 0.496 441 Q N 3.452 123.301 119.800 0.082 0.000 2.205 441 Q HA 0.307 4.581 4.340 -0.110 0.000 0.249 441 Q C 1.035 177.041 176.000 0.010 0.000 0.948 441 Q CA 0.300 56.174 55.803 0.118 0.000 0.895 441 Q CB 1.341 30.110 28.738 0.051 0.000 1.249 441 Q HN 0.871 nan 8.270 nan 0.000 0.458 442 G N 1.398 110.253 108.800 0.093 0.000 2.442 442 G HA2 -0.289 3.606 3.960 -0.110 0.000 0.219 442 G HA3 -0.289 3.606 3.960 -0.110 0.000 0.219 442 G C 0.959 175.776 174.900 -0.138 0.000 1.141 442 G CA 0.869 45.891 45.100 -0.130 0.000 0.763 442 G HN 0.550 nan 8.290 nan 0.000 0.554 443 E N 0.560 120.731 120.200 -0.049 0.000 2.106 443 E HA -0.022 4.262 4.350 -0.110 0.000 0.192 443 E C 2.402 178.952 176.600 -0.082 0.000 0.984 443 E CA 1.093 57.467 56.400 -0.043 0.000 0.806 443 E CB -0.132 29.568 29.700 0.000 0.000 0.750 443 E HN 0.592 nan 8.360 nan 0.000 0.458 444 E N -0.256 119.887 120.200 -0.095 0.000 2.072 444 E HA -0.166 4.118 4.350 -0.110 0.000 0.191 444 E C 1.780 178.263 176.600 -0.195 0.000 0.985 444 E CA 0.807 57.138 56.400 -0.116 0.000 0.801 444 E CB -0.211 29.431 29.700 -0.097 0.000 0.750 444 E HN 0.232 nan 8.360 nan 0.000 0.452 445 F N 1.814 121.474 119.950 -0.484 0.000 2.095 445 F HA -0.241 4.217 4.527 -0.115 0.000 0.298 445 F C 2.192 177.751 175.800 -0.402 0.000 1.104 445 F CA 1.668 59.289 58.000 -0.632 0.000 1.232 445 F CB -0.566 37.650 39.000 -1.308 0.000 0.987 445 F HN -0.077 nan 8.300 nan 0.000 0.475 446 V N -1.689 117.867 119.914 -0.597 0.000 2.515 446 V HA -0.228 3.826 4.120 -0.110 0.000 0.250 446 V C 2.402 178.319 176.094 -0.295 0.000 1.058 446 V CA 1.621 63.614 62.300 -0.511 0.000 1.064 446 V CB -1.910 29.795 31.823 -0.198 0.000 0.675 446 V HN 0.524 nan 8.190 nan 0.000 0.461 447 C N 0.314 119.485 119.300 -0.215 0.000 2.432 447 C HA -0.010 4.385 4.460 -0.110 0.000 0.277 447 C C 2.766 177.675 174.990 -0.135 0.000 1.249 447 C CA 1.309 60.251 59.018 -0.128 0.000 1.725 447 C CB -1.217 26.476 27.740 -0.079 0.000 2.028 447 C HN 0.602 nan 8.230 nan 0.000 0.477 448 L N 0.654 121.765 121.223 -0.187 0.000 2.046 448 L HA -0.183 4.092 4.340 -0.110 0.000 0.208 448 L C 2.648 179.437 176.870 -0.136 0.000 1.077 448 L CA 1.642 56.407 54.840 -0.124 0.000 0.747 448 L CB -0.658 41.348 42.059 -0.088 0.000 0.896 448 L HN 0.396 nan 8.230 nan 0.000 0.432 449 K N -0.321 119.898 120.400 -0.302 0.000 2.097 449 K HA -0.139 4.115 4.320 -0.110 0.000 0.206 449 K C 2.208 178.845 176.600 0.062 0.000 1.049 449 K CA 1.458 57.613 56.287 -0.221 0.000 0.933 449 K CB 0.082 32.240 32.500 -0.570 0.000 0.717 449 K HN 0.112 nan 8.250 nan 0.000 0.442 450 S N 0.770 116.508 115.700 0.064 0.000 2.383 450 S HA -0.046 4.358 4.470 -0.110 0.000 0.227 450 S C 1.779 176.389 174.600 0.017 0.000 1.026 450 S CA 0.957 59.196 58.200 0.065 0.000 0.981 450 S CB -0.144 63.043 63.200 -0.022 0.000 0.818 450 S HN 0.260 nan 8.310 nan 0.000 0.472 451 I N 1.306 121.877 120.570 0.002 0.000 2.226 451 I HA -0.187 3.918 4.170 -0.110 0.000 0.245 451 I C 1.967 178.099 176.117 0.025 0.000 1.100 451 I CA 1.131 62.437 61.300 0.010 0.000 1.374 451 I CB -0.329 37.678 38.000 0.012 0.000 1.057 451 I HN 0.261 nan 8.210 nan 0.000 0.413 452 I N 0.019 120.610 120.570 0.035 0.000 2.163 452 I HA -0.323 3.782 4.170 -0.110 0.000 0.243 452 I C 2.536 178.684 176.117 0.051 0.000 1.085 452 I CA 1.250 62.576 61.300 0.043 0.000 1.347 452 I CB -0.353 37.672 38.000 0.040 0.000 1.044 452 I HN 0.238 nan 8.210 nan 0.000 0.408 453 L N 0.722 121.995 121.223 0.084 0.000 2.013 453 L HA -0.222 4.053 4.340 -0.110 0.000 0.212 453 L C 2.256 179.161 176.870 0.060 0.000 1.073 453 L CA 1.995 56.880 54.840 0.075 0.000 0.753 453 L CB -0.435 41.637 42.059 0.022 0.000 0.890 453 L HN 0.147 nan 8.230 nan 0.000 0.432 454 L N -0.977 120.270 121.223 0.040 0.000 2.209 454 L HA -0.079 4.195 4.340 -0.110 0.000 0.207 454 L C 2.154 179.011 176.870 -0.023 0.000 1.094 454 L CA 1.106 55.972 54.840 0.043 0.000 0.790 454 L CB -0.462 41.608 42.059 0.018 0.000 0.932 454 L HN 0.401 nan 8.230 nan 0.000 0.447 455 N N -0.693 117.987 118.700 -0.033 0.000 2.336 455 N HA -0.102 4.572 4.740 -0.110 0.000 0.177 455 N C 1.863 177.315 175.510 -0.097 0.000 1.018 455 N CA 1.012 54.014 53.050 -0.080 0.000 0.878 455 N CB 0.202 38.694 38.487 0.008 0.000 0.997 455 N HN -0.029 nan 8.380 nan 0.000 0.433 456 S N -1.210 114.465 115.700 -0.042 0.000 2.382 456 S HA 0.007 4.411 4.470 -0.110 0.000 0.228 456 S C 1.622 176.163 174.600 -0.098 0.000 1.027 456 S CA 1.239 59.422 58.200 -0.029 0.000 0.991 456 S CB -0.468 62.725 63.200 -0.012 0.000 0.823 456 S HN 0.598 nan 8.310 nan 0.000 0.469 457 G N -0.065 108.620 108.800 -0.192 0.000 3.088 457 G HA2 0.115 4.010 3.960 -0.110 0.000 0.217 457 G HA3 0.115 4.010 3.960 -0.110 0.000 0.217 457 G C 1.150 175.822 174.900 -0.381 0.000 1.159 457 G CA -0.036 44.853 45.100 -0.352 0.000 0.760 457 G HN 0.354 nan 8.290 nan 0.000 0.550 458 V N 0.254 119.984 119.914 -0.306 0.000 2.427 458 V HA -0.114 3.940 4.120 -0.110 0.000 0.248 458 V C 2.169 178.167 176.094 -0.159 0.000 1.051 458 V CA 1.507 63.661 62.300 -0.244 0.000 1.048 458 V CB -0.380 31.187 31.823 -0.426 0.000 0.666 458 V HN 0.523 nan 8.190 nan 0.000 0.456 459 Y N 0.422 120.764 120.300 0.070 0.000 2.544 459 Y HA 0.063 4.545 4.550 -0.114 0.000 0.286 459 Y C 2.314 178.247 175.900 0.054 0.000 1.141 459 Y CA 0.909 59.067 58.100 0.096 0.000 1.299 459 Y CB -0.871 37.637 38.460 0.080 0.000 1.030 459 Y HN 0.423 nan 8.280 nan 0.000 0.543 460 T N -2.949 111.661 114.554 0.095 0.000 3.235 460 T HA 0.121 4.405 4.350 -0.110 0.000 0.251 460 T C -0.160 174.465 174.700 -0.125 0.000 1.060 460 T CA -0.180 61.949 62.100 0.048 0.000 0.949 460 T CB -1.103 67.833 68.868 0.113 0.000 1.020 460 T HN -0.052 nan 8.240 nan 0.000 0.564 461 F N 1.866 121.838 119.950 0.036 0.000 2.515 461 F HA 0.501 4.967 4.527 -0.102 0.000 0.353 461 F C 1.625 177.419 175.800 -0.010 0.000 1.213 461 F CA -1.497 56.472 58.000 -0.052 0.000 1.194 461 F CB -0.141 38.851 39.000 -0.013 0.000 1.488 461 F HN 0.157 nan 8.300 nan 0.000 0.619 462 L N 1.331 122.632 121.223 0.130 0.000 2.622 462 L HA 0.090 4.364 4.340 -0.110 0.000 0.233 462 L C 1.296 178.208 176.870 0.069 0.000 1.156 462 L CA 0.710 55.602 54.840 0.087 0.000 0.866 462 L CB -1.172 40.918 42.059 0.051 0.000 0.980 462 L HN 0.491 nan 8.230 nan 0.000 0.448 463 S N -0.020 115.725 115.700 0.074 0.000 2.531 463 S HA 0.516 4.921 4.470 -0.110 0.000 0.279 463 S C 1.331 175.937 174.600 0.010 0.000 1.305 463 S CA 0.295 58.504 58.200 0.015 0.000 1.058 463 S CB 0.811 63.989 63.200 -0.036 0.000 0.899 463 S HN 0.951 nan 8.310 nan 0.000 0.493 464 S N 3.292 118.990 115.700 -0.002 0.000 2.575 464 S HA 0.337 4.741 4.470 -0.110 0.000 0.237 464 S C 0.679 175.272 174.600 -0.012 0.000 0.975 464 S CA -0.406 57.796 58.200 0.003 0.000 0.960 464 S CB -0.072 63.132 63.200 0.008 0.000 0.822 464 S HN 0.748 nan 8.310 nan 0.000 0.472 465 T N -2.334 112.202 114.554 -0.031 0.000 2.884 465 T HA 0.623 4.907 4.350 -0.110 0.000 0.277 465 T C 1.843 176.519 174.700 -0.040 0.000 0.976 465 T CA -0.030 62.047 62.100 -0.038 0.000 0.956 465 T CB 0.616 69.452 68.868 -0.052 0.000 1.113 465 T HN 0.595 nan 8.240 nan 0.000 0.554 466 L N -0.217 120.983 121.223 -0.040 0.000 2.217 466 L HA 0.218 4.492 4.340 -0.110 0.000 0.211 466 L C 2.498 179.336 176.870 -0.053 0.000 1.107 466 L CA 1.801 56.618 54.840 -0.038 0.000 0.783 466 L CB -1.630 40.410 42.059 -0.032 0.000 0.919 466 L HN 0.880 nan 8.230 nan 0.000 0.442 467 K N -0.634 119.724 120.400 -0.070 0.000 2.296 467 K HA -0.059 4.196 4.320 -0.110 0.000 0.200 467 K C 2.131 178.658 176.600 -0.122 0.000 1.048 467 K CA 1.274 57.505 56.287 -0.094 0.000 0.966 467 K CB 0.164 32.603 32.500 -0.103 0.000 0.754 467 K HN 0.613 nan 8.250 nan 0.000 0.466 468 S N 0.712 116.342 115.700 -0.117 0.000 2.503 468 S HA 0.113 4.517 4.470 -0.110 0.000 0.217 468 S C 1.698 176.234 174.600 -0.107 0.000 0.999 468 S CA 0.118 58.227 58.200 -0.151 0.000 0.914 468 S CB 0.201 63.325 63.200 -0.127 0.000 0.782 468 S HN 0.205 nan 8.310 nan 0.000 0.520 469 L N 1.392 122.582 121.223 -0.055 0.000 2.145 469 L HA 0.117 4.391 4.340 -0.110 0.000 0.201 469 L C 3.109 179.974 176.870 -0.008 0.000 1.075 469 L CA 1.248 56.081 54.840 -0.012 0.000 0.773 469 L CB -1.147 40.914 42.059 0.004 0.000 0.936 469 L HN 0.374 nan 8.230 nan 0.000 0.451 470 E N 0.987 121.173 120.200 -0.025 0.000 2.130 470 E HA -0.331 3.954 4.350 -0.110 0.000 0.196 470 E C 1.938 178.527 176.600 -0.017 0.000 0.998 470 E CA 1.908 58.297 56.400 -0.017 0.000 0.806 470 E CB -0.675 29.004 29.700 -0.036 0.000 0.738 470 E HN 0.588 nan 8.360 nan 0.000 0.459 471 E N -0.089 120.066 120.200 -0.074 0.000 2.047 471 E HA -0.101 4.184 4.350 -0.110 0.000 0.191 471 E C 2.244 178.805 176.600 -0.064 0.000 0.987 471 E CA 1.505 57.840 56.400 -0.108 0.000 0.799 471 E CB -0.016 29.544 29.700 -0.234 0.000 0.752 471 E HN 0.536 nan 8.360 nan 0.000 0.449 472 K N 0.312 120.667 120.400 -0.074 0.000 2.097 472 K HA -0.119 4.136 4.320 -0.110 0.000 0.205 472 K C 1.885 178.523 176.600 0.063 0.000 1.050 472 K CA 1.233 57.505 56.287 -0.025 0.000 0.938 472 K CB -0.023 32.512 32.500 0.058 0.000 0.718 472 K HN 0.155 nan 8.250 nan 0.000 0.442 473 D N 0.167 120.631 120.400 0.107 0.000 2.144 473 D HA -0.184 4.390 4.640 -0.110 0.000 0.199 473 D C 1.833 178.195 176.300 0.103 0.000 0.984 473 D CA 1.014 55.095 54.000 0.134 0.000 0.834 473 D CB 0.014 40.868 40.800 0.090 0.000 0.955 473 D HN 0.321 nan 8.370 nan 0.000 0.465 474 H N 0.892 119.956 119.070 -0.010 0.000 2.321 474 H HA -0.074 4.416 4.556 -0.110 0.000 0.300 474 H C 2.400 177.709 175.328 -0.031 0.000 1.087 474 H CA 1.022 57.055 56.048 -0.024 0.000 1.319 474 H CB -0.130 29.601 29.762 -0.051 0.000 1.379 474 H HN 0.139 nan 8.280 nan 0.000 0.501 475 I N 0.533 121.069 120.570 -0.057 0.000 2.264 475 I HA -0.289 3.815 4.170 -0.110 0.000 0.248 475 I C 2.568 178.568 176.117 -0.195 0.000 1.111 475 I CA 1.075 62.290 61.300 -0.142 0.000 1.382 475 I CB -0.436 37.495 38.000 -0.115 0.000 1.060 475 I HN 0.327 nan 8.210 nan 0.000 0.418 476 H N 0.833 119.877 119.070 -0.042 0.000 2.389 476 H HA -0.006 4.484 4.556 -0.110 0.000 0.299 476 H C 2.414 177.707 175.328 -0.060 0.000 1.081 476 H CA 1.107 57.134 56.048 -0.034 0.000 1.345 476 H CB -0.116 29.645 29.762 -0.002 0.000 1.393 476 H HN 0.310 nan 8.280 nan 0.000 0.520 477 R N 0.064 120.571 120.500 0.011 0.000 2.081 477 R HA -0.079 4.196 4.340 -0.110 0.000 0.235 477 R C 2.420 178.652 176.300 -0.112 0.000 1.131 477 R CA 1.166 57.231 56.100 -0.058 0.000 0.960 477 R CB -0.207 30.038 30.300 -0.093 0.000 0.856 477 R HN 0.074 nan 8.270 nan 0.000 0.436 478 V N 1.509 121.297 119.914 -0.210 0.000 2.343 478 V HA -0.223 3.832 4.120 -0.110 0.000 0.247 478 V C 2.321 178.366 176.094 -0.082 0.000 1.051 478 V CA 1.549 63.745 62.300 -0.175 0.000 1.036 478 V CB -0.416 31.272 31.823 -0.224 0.000 0.654 478 V HN 0.274 nan 8.190 nan 0.000 0.451 479 L N -0.224 120.969 121.223 -0.050 0.000 2.046 479 L HA -0.205 4.069 4.340 -0.110 0.000 0.208 479 L C 2.432 179.310 176.870 0.014 0.000 1.077 479 L CA 1.681 56.520 54.840 -0.000 0.000 0.747 479 L CB -0.719 41.368 42.059 0.047 0.000 0.896 479 L HN 0.330 nan 8.230 nan 0.000 0.432 480 D N -0.083 120.328 120.400 0.019 0.000 2.104 480 D HA -0.183 4.391 4.640 -0.110 0.000 0.194 480 D C 2.213 178.512 176.300 -0.000 0.000 0.994 480 D CA 1.016 55.025 54.000 0.015 0.000 0.830 480 D CB -0.115 40.693 40.800 0.013 0.000 0.959 480 D HN 0.133 nan 8.370 nan 0.000 0.452 481 K N 0.408 120.796 120.400 -0.020 0.000 2.074 481 K HA -0.124 4.130 4.320 -0.110 0.000 0.209 481 K C 2.316 178.902 176.600 -0.022 0.000 1.048 481 K CA 0.665 56.935 56.287 -0.028 0.000 0.926 481 K CB -0.390 32.082 32.500 -0.047 0.000 0.713 481 K HN 0.302 nan 8.250 nan 0.000 0.444 482 I N 0.614 121.171 120.570 -0.020 0.000 2.315 482 I HA -0.218 3.886 4.170 -0.110 0.000 0.248 482 I C 2.177 178.296 176.117 0.003 0.000 1.117 482 I CA 1.066 62.356 61.300 -0.016 0.000 1.404 482 I CB -0.567 37.421 38.000 -0.020 0.000 1.071 482 I HN 0.102 nan 8.210 nan 0.000 0.419 483 T N 0.364 114.926 114.554 0.013 0.000 2.652 483 T HA -0.186 4.099 4.350 -0.110 0.000 0.267 483 T C 1.516 176.238 174.700 0.036 0.000 1.039 483 T CA 1.718 63.834 62.100 0.028 0.000 1.153 483 T CB -0.389 68.498 68.868 0.032 0.000 0.863 483 T HN 0.306 nan 8.240 nan 0.000 0.428 484 D N 1.068 121.484 120.400 0.027 0.000 2.149 484 D HA -0.104 4.471 4.640 -0.110 0.000 0.194 484 D C 2.299 178.629 176.300 0.050 0.000 1.001 484 D CA 1.465 55.486 54.000 0.034 0.000 0.849 484 D CB -0.773 40.032 40.800 0.009 0.000 0.939 484 D HN 0.355 nan 8.370 nan 0.000 0.449 485 T N 0.916 115.486 114.554 0.027 0.000 2.777 485 T HA -0.054 4.230 4.350 -0.110 0.000 0.266 485 T C 2.241 176.999 174.700 0.098 0.000 1.040 485 T CA 0.407 62.532 62.100 0.041 0.000 1.141 485 T CB -0.269 68.599 68.868 -0.001 0.000 0.868 485 T HN 0.119 nan 8.240 nan 0.000 0.444 486 L N 0.421 121.679 121.223 0.058 0.000 2.046 486 L HA -0.090 4.185 4.340 -0.110 0.000 0.208 486 L C 2.454 179.361 176.870 0.062 0.000 1.077 486 L CA 0.907 55.776 54.840 0.048 0.000 0.747 486 L CB -0.450 41.628 42.059 0.030 0.000 0.896 486 L HN 0.234 nan 8.230 nan 0.000 0.432 487 I N -0.521 120.095 120.570 0.078 0.000 2.179 487 I HA -0.324 3.780 4.170 -0.110 0.000 0.242 487 I C 2.505 178.668 176.117 0.076 0.000 1.088 487 I CA 1.705 63.050 61.300 0.075 0.000 1.357 487 I CB -1.339 36.716 38.000 0.092 0.000 1.051 487 I HN 0.400 nan 8.210 nan 0.000 0.409 488 H N 1.441 120.515 119.070 0.006 0.000 2.289 488 H HA -0.194 4.295 4.556 -0.110 0.000 0.296 488 H C 2.245 177.571 175.328 -0.003 0.000 1.091 488 H CA 2.060 58.108 56.048 0.001 0.000 1.274 488 H CB -0.406 29.356 29.762 0.000 0.000 1.364 488 H HN 0.231 nan 8.280 nan 0.000 0.490 489 L N -0.532 120.644 121.223 -0.078 0.000 2.043 489 L HA -0.240 4.035 4.340 -0.110 0.000 0.212 489 L C 2.755 179.553 176.870 -0.120 0.000 1.075 489 L CA 1.873 56.630 54.840 -0.137 0.000 0.752 489 L CB -0.393 41.661 42.059 -0.009 0.000 0.891 489 L HN 0.446 nan 8.230 nan 0.000 0.432 490 M N -1.172 118.390 119.600 -0.063 0.000 2.200 490 M HA -0.106 4.308 4.480 -0.110 0.000 0.265 490 M C 2.519 178.777 176.300 -0.070 0.000 1.066 490 M CA 1.528 56.797 55.300 -0.051 0.000 1.127 490 M CB -0.435 32.151 32.600 -0.024 0.000 1.379 490 M HN 0.291 nan 8.290 nan 0.000 0.420 491 A N 0.691 123.463 122.820 -0.080 0.000 1.877 491 A HA -0.180 4.074 4.320 -0.110 0.000 0.216 491 A C 2.153 179.674 177.584 -0.105 0.000 1.186 491 A CA 1.710 53.698 52.037 -0.080 0.000 0.620 491 A CB -0.604 18.363 19.000 -0.054 0.000 0.822 491 A HN 0.374 nan 8.150 nan 0.000 0.443 492 K N -0.570 119.721 120.400 -0.181 0.000 2.074 492 K HA -0.166 4.089 4.320 -0.110 0.000 0.209 492 K C 2.005 178.542 176.600 -0.106 0.000 1.048 492 K CA 1.291 57.470 56.287 -0.179 0.000 0.926 492 K CB -0.306 32.021 32.500 -0.289 0.000 0.713 492 K HN 0.464 nan 8.250 nan 0.000 0.444 493 A N -0.091 122.673 122.820 -0.093 0.000 2.209 493 A HA 0.100 4.355 4.320 -0.110 0.000 0.212 493 A C 1.281 178.838 177.584 -0.044 0.000 1.158 493 A CA 1.115 53.118 52.037 -0.057 0.000 0.742 493 A CB -0.244 18.729 19.000 -0.045 0.000 0.790 493 A HN 0.480 nan 8.150 nan 0.000 0.472 494 G N -1.941 106.829 108.800 -0.049 0.000 2.131 494 G HA2 -0.155 3.740 3.960 -0.110 0.000 0.223 494 G HA3 -0.155 3.740 3.960 -0.110 0.000 0.223 494 G C -0.146 174.731 174.900 -0.037 0.000 0.990 494 G CA 0.066 45.143 45.100 -0.039 0.000 0.671 494 G HN 0.329 nan 8.290 nan 0.000 0.521 495 L N 2.166 123.364 121.223 -0.042 0.000 2.416 495 L HA 0.497 4.771 4.340 -0.110 0.000 0.272 495 L C 1.748 178.586 176.870 -0.055 0.000 1.161 495 L CA 0.773 55.587 54.840 -0.042 0.000 0.845 495 L CB 0.688 42.722 42.059 -0.042 0.000 1.119 495 L HN 0.469 nan 8.230 nan 0.000 0.464 496 T N 0.282 114.805 114.554 -0.052 0.000 2.855 496 T HA 0.075 4.359 4.350 -0.110 0.000 0.322 496 T C 1.556 176.188 174.700 -0.114 0.000 1.088 496 T CA -0.344 61.717 62.100 -0.065 0.000 1.104 496 T CB 0.323 69.162 68.868 -0.047 0.000 0.996 496 T HN 0.480 nan 8.240 nan 0.000 0.549 497 L N 0.837 121.977 121.223 -0.138 0.000 2.013 497 L HA -0.189 4.085 4.340 -0.110 0.000 0.212 497 L C 3.251 179.908 176.870 -0.355 0.000 1.073 497 L CA 2.060 56.738 54.840 -0.271 0.000 0.753 497 L CB -0.584 41.367 42.059 -0.179 0.000 0.890 497 L HN 0.885 nan 8.230 nan 0.000 0.432 498 Q N -0.390 119.320 119.800 -0.149 0.000 2.124 498 Q HA -0.265 4.009 4.340 -0.110 0.000 0.202 498 Q C 2.172 178.143 176.000 -0.048 0.000 0.977 498 Q CA 1.648 57.415 55.803 -0.059 0.000 0.850 498 Q CB 0.055 28.788 28.738 -0.008 0.000 0.901 498 Q HN 0.576 nan 8.270 nan 0.000 0.429 499 Q N -0.303 119.460 119.800 -0.062 0.000 2.123 499 Q HA -0.173 4.101 4.340 -0.110 0.000 0.199 499 Q C 2.138 178.115 176.000 -0.038 0.000 0.966 499 Q CA 1.300 57.083 55.803 -0.033 0.000 0.845 499 Q CB 0.074 28.794 28.738 -0.030 0.000 0.907 499 Q HN 0.464 nan 8.270 nan 0.000 0.439 500 Q N -0.168 119.572 119.800 -0.101 0.000 2.045 500 Q HA -0.232 4.043 4.340 -0.110 0.000 0.206 500 Q C 1.818 177.821 176.000 0.005 0.000 0.991 500 Q CA 1.816 57.565 55.803 -0.090 0.000 0.851 500 Q CB -0.284 28.344 28.738 -0.183 0.000 0.911 500 Q HN 0.621 nan 8.270 nan 0.000 0.418 501 H N 0.057 119.137 119.070 0.016 0.000 2.353 501 H HA -0.111 4.379 4.556 -0.110 0.000 0.300 501 H C 2.327 177.668 175.328 0.022 0.000 1.090 501 H CA 0.984 57.043 56.048 0.018 0.000 1.327 501 H CB 0.131 29.902 29.762 0.016 0.000 1.383 501 H HN 0.297 nan 8.280 nan 0.000 0.508 502 Q N 0.459 120.340 119.800 0.134 0.000 2.061 502 Q HA -0.183 4.091 4.340 -0.110 0.000 0.204 502 Q C 2.422 178.466 176.000 0.073 0.000 0.984 502 Q CA 1.245 57.099 55.803 0.085 0.000 0.846 502 Q CB -0.061 28.711 28.738 0.058 0.000 0.902 502 Q HN 0.380 nan 8.270 nan 0.000 0.421 503 R N 0.523 121.061 120.500 0.063 0.000 2.075 503 R HA -0.152 4.122 4.340 -0.110 0.000 0.232 503 R C 2.291 178.633 176.300 0.070 0.000 1.126 503 R CA 0.906 57.041 56.100 0.059 0.000 0.963 503 R CB -0.242 30.082 30.300 0.041 0.000 0.858 503 R HN 0.223 nan 8.270 nan 0.000 0.435 504 L N 0.850 122.120 121.223 0.078 0.000 2.042 504 L HA -0.123 4.152 4.340 -0.110 0.000 0.210 504 L C 2.266 179.181 176.870 0.076 0.000 1.076 504 L CA 2.261 57.149 54.840 0.079 0.000 0.749 504 L CB -0.666 41.451 42.059 0.097 0.000 0.893 504 L HN 0.256 nan 8.230 nan 0.000 0.432 505 A N -1.088 121.778 122.820 0.077 0.000 1.877 505 A HA -0.281 3.973 4.320 -0.110 0.000 0.216 505 A C 2.184 179.812 177.584 0.073 0.000 1.186 505 A CA 1.887 53.962 52.037 0.065 0.000 0.620 505 A CB -0.696 18.338 19.000 0.057 0.000 0.822 505 A HN 0.656 nan 8.150 nan 0.000 0.443 506 Q N -0.374 119.476 119.800 0.082 0.000 2.062 506 Q HA -0.205 4.069 4.340 -0.110 0.000 0.209 506 Q C 2.112 178.192 176.000 0.134 0.000 0.996 506 Q CA 1.936 57.800 55.803 0.101 0.000 0.859 506 Q CB -0.453 28.343 28.738 0.097 0.000 0.920 506 Q HN 0.704 nan 8.270 nan 0.000 0.415 507 L N 0.068 121.368 121.223 0.130 0.000 2.046 507 L HA -0.212 4.062 4.340 -0.110 0.000 0.208 507 L C 2.284 179.242 176.870 0.147 0.000 1.077 507 L CA 0.984 55.919 54.840 0.158 0.000 0.747 507 L CB -0.442 41.678 42.059 0.101 0.000 0.896 507 L HN 0.272 nan 8.230 nan 0.000 0.432 508 L N -0.731 120.553 121.223 0.102 0.000 2.217 508 L HA -0.157 4.117 4.340 -0.110 0.000 0.211 508 L C 2.412 179.323 176.870 0.069 0.000 1.107 508 L CA 0.741 55.630 54.840 0.083 0.000 0.783 508 L CB -0.348 41.749 42.059 0.063 0.000 0.919 508 L HN 0.292 nan 8.230 nan 0.000 0.442 509 L N -0.283 120.979 121.223 0.066 0.000 2.201 509 L HA -0.170 4.104 4.340 -0.110 0.000 0.212 509 L C 2.396 179.288 176.870 0.036 0.000 1.105 509 L CA 1.031 55.883 54.840 0.019 0.000 0.775 509 L CB -0.272 41.807 42.059 0.033 0.000 0.913 509 L HN 0.257 nan 8.230 nan 0.000 0.440 510 I N -0.266 120.405 120.570 0.168 0.000 2.394 510 I HA -0.288 3.817 4.170 -0.110 0.000 0.251 510 I C 2.293 178.508 176.117 0.163 0.000 1.136 510 I CA 1.069 62.520 61.300 0.252 0.000 1.425 510 I CB -0.181 37.980 38.000 0.267 0.000 1.079 510 I HN 0.228 nan 8.210 nan 0.000 0.425 511 L N -0.218 121.076 121.223 0.119 0.000 2.131 511 L HA -0.198 4.076 4.340 -0.110 0.000 0.210 511 L C 2.720 179.613 176.870 0.039 0.000 1.092 511 L CA 1.182 56.075 54.840 0.089 0.000 0.759 511 L CB -0.750 41.359 42.059 0.083 0.000 0.903 511 L HN 0.282 nan 8.230 nan 0.000 0.435 512 S N -0.661 115.017 115.700 -0.037 0.000 2.359 512 S HA -0.227 4.178 4.470 -0.110 0.000 0.224 512 S C 2.054 176.604 174.600 -0.084 0.000 1.035 512 S CA 1.255 59.390 58.200 -0.108 0.000 1.018 512 S CB -0.270 62.786 63.200 -0.240 0.000 0.876 512 S HN 0.469 nan 8.310 nan 0.000 0.448 513 H N 0.808 119.897 119.070 0.032 0.000 2.353 513 H HA 0.039 4.525 4.556 -0.116 0.000 0.300 513 H C 2.278 177.635 175.328 0.049 0.000 1.090 513 H CA 1.608 57.675 56.048 0.031 0.000 1.327 513 H CB -0.586 29.165 29.762 -0.018 0.000 1.383 513 H HN 0.446 nan 8.280 nan 0.000 0.508 514 I N 0.553 121.209 120.570 0.143 0.000 2.179 514 I HA -0.264 3.840 4.170 -0.110 0.000 0.242 514 I C 2.833 178.975 176.117 0.043 0.000 1.088 514 I CA 1.119 62.462 61.300 0.071 0.000 1.357 514 I CB -0.139 37.904 38.000 0.072 0.000 1.051 514 I HN 0.063 nan 8.210 nan 0.000 0.409 515 R N 0.630 121.161 120.500 0.052 0.000 2.083 515 R HA -0.278 3.996 4.340 -0.110 0.000 0.237 515 R C 2.396 178.723 176.300 0.045 0.000 1.137 515 R CA 2.034 58.155 56.100 0.035 0.000 0.951 515 R CB -0.821 29.508 30.300 0.048 0.000 0.851 515 R HN 0.404 nan 8.270 nan 0.000 0.434 516 H N -0.483 118.586 119.070 -0.002 0.000 2.352 516 H HA -0.086 4.432 4.556 -0.063 0.000 0.299 516 H C 1.849 177.172 175.328 -0.008 0.000 1.097 516 H CA 2.590 58.641 56.048 0.004 0.000 1.311 516 H CB -0.088 29.692 29.762 0.030 0.000 1.377 516 H HN 0.226 nan 8.280 nan 0.000 0.504 517 M N -1.175 118.411 119.600 -0.024 0.000 2.132 517 M HA -0.166 4.248 4.480 -0.110 0.000 0.263 517 M C 2.657 178.871 176.300 -0.144 0.000 1.065 517 M CA 1.595 56.841 55.300 -0.089 0.000 1.122 517 M CB -0.195 32.386 32.600 -0.032 0.000 1.365 517 M HN 0.313 nan 8.290 nan 0.000 0.411 518 S N 0.696 116.312 115.700 -0.139 0.000 2.368 518 S HA -0.164 4.240 4.470 -0.110 0.000 0.225 518 S C 1.405 175.871 174.600 -0.223 0.000 1.030 518 S CA 1.923 59.997 58.200 -0.209 0.000 0.999 518 S CB -0.482 62.586 63.200 -0.218 0.000 0.844 518 S HN 0.529 nan 8.310 nan 0.000 0.459 519 N N 0.447 119.042 118.700 -0.176 0.000 2.069 519 N HA -0.094 4.580 4.740 -0.110 0.000 0.191 519 N C 1.824 177.237 175.510 -0.162 0.000 1.031 519 N CA 1.291 54.250 53.050 -0.150 0.000 0.852 519 N CB -0.068 38.351 38.487 -0.112 0.000 1.018 519 N HN 0.236 nan 8.380 nan 0.000 0.423 520 K N 0.615 120.882 120.400 -0.221 0.000 2.057 520 K HA -0.029 4.225 4.320 -0.110 0.000 0.207 520 K C 2.139 178.692 176.600 -0.077 0.000 1.049 520 K CA 1.009 57.199 56.287 -0.162 0.000 0.931 520 K CB -0.904 31.463 32.500 -0.223 0.000 0.714 520 K HN 0.265 nan 8.250 nan 0.000 0.440 521 G N 1.000 109.735 108.800 -0.107 0.000 2.418 521 G HA2 -0.270 3.624 3.960 -0.110 0.000 0.217 521 G HA3 -0.270 3.624 3.960 -0.110 0.000 0.217 521 G C 1.631 176.512 174.900 -0.030 0.000 1.158 521 G CA 0.928 45.986 45.100 -0.070 0.000 0.771 521 G HN 0.183 nan 8.290 nan 0.000 0.545 522 M N 0.497 120.024 119.600 -0.121 0.000 2.159 522 M HA 0.040 4.454 4.480 -0.110 0.000 0.263 522 M C 2.340 178.658 176.300 0.031 0.000 1.063 522 M CA 1.069 56.305 55.300 -0.107 0.000 1.110 522 M CB -0.194 32.236 32.600 -0.283 0.000 1.374 522 M HN 0.121 nan 8.290 nan 0.000 0.411 523 E N -1.067 119.152 120.200 0.032 0.000 2.077 523 E HA -0.242 4.043 4.350 -0.110 0.000 0.193 523 E C 2.138 178.824 176.600 0.143 0.000 0.989 523 E CA 1.186 57.641 56.400 0.092 0.000 0.800 523 E CB -0.814 28.918 29.700 0.053 0.000 0.746 523 E HN 0.649 nan 8.360 nan 0.000 0.452 524 H N 0.394 119.486 119.070 0.036 0.000 2.387 524 H HA -0.125 4.337 4.556 -0.156 0.000 0.299 524 H C 2.152 177.511 175.328 0.051 0.000 1.099 524 H CA 1.194 57.263 56.048 0.035 0.000 1.315 524 H CB 0.135 29.907 29.762 0.016 0.000 1.380 524 H HN 0.056 nan 8.280 nan 0.000 0.513 525 L N -0.271 121.047 121.223 0.158 0.000 2.072 525 L HA -0.171 4.104 4.340 -0.110 0.000 0.205 525 L C 2.565 179.496 176.870 0.102 0.000 1.079 525 L CA 1.462 56.382 54.840 0.132 0.000 0.752 525 L CB -0.897 41.272 42.059 0.183 0.000 0.906 525 L HN 0.275 nan 8.230 nan 0.000 0.436 526 Y N -0.242 120.070 120.300 0.019 0.000 2.181 526 Y HA -0.306 4.165 4.550 -0.133 0.000 0.288 526 Y C 2.801 178.688 175.900 -0.021 0.000 1.146 526 Y CA 1.697 59.806 58.100 0.014 0.000 1.164 526 Y CB -0.146 38.330 38.460 0.027 0.000 0.982 526 Y HN 0.316 nan 8.280 nan 0.000 0.515 527 S N -0.514 115.141 115.700 -0.075 0.000 2.447 527 S HA -0.162 4.242 4.470 -0.110 0.000 0.233 527 S C 1.810 176.274 174.600 -0.226 0.000 1.006 527 S CA 1.136 59.224 58.200 -0.186 0.000 0.957 527 S CB -0.355 62.780 63.200 -0.108 0.000 0.773 527 S HN 0.421 nan 8.310 nan 0.000 0.507 528 M N 1.601 121.073 119.600 -0.213 0.000 2.193 528 M HA 0.137 4.552 4.480 -0.110 0.000 0.265 528 M C 2.352 178.571 176.300 -0.135 0.000 1.071 528 M CA 1.188 56.385 55.300 -0.173 0.000 1.140 528 M CB -1.212 31.309 32.600 -0.131 0.000 1.369 528 M HN 0.354 nan 8.290 nan 0.000 0.423 529 K N 0.364 120.685 120.400 -0.132 0.000 2.077 529 K HA -0.208 4.046 4.320 -0.110 0.000 0.213 529 K C 1.775 178.268 176.600 -0.178 0.000 1.051 529 K CA 1.892 58.098 56.287 -0.135 0.000 0.929 529 K CB -0.453 31.962 32.500 -0.143 0.000 0.715 529 K HN 0.400 nan 8.250 nan 0.000 0.451 530 C N 0.557 119.693 119.300 -0.274 0.000 2.491 530 C HA 0.051 4.445 4.460 -0.110 0.000 0.277 530 C C 2.494 177.396 174.990 -0.146 0.000 1.455 530 C CA 0.303 59.180 59.018 -0.236 0.000 1.758 530 C CB -0.636 26.914 27.740 -0.316 0.000 1.745 530 C HN 0.468 nan 8.230 nan 0.000 0.558 531 K N 0.607 120.930 120.400 -0.129 0.000 2.202 531 K HA 0.038 4.293 4.320 -0.110 0.000 0.201 531 K C 0.894 177.453 176.600 -0.069 0.000 1.051 531 K CA 0.440 56.671 56.287 -0.092 0.000 0.977 531 K CB 0.063 32.507 32.500 -0.094 0.000 0.792 531 K HN 0.412 nan 8.250 nan 0.000 0.469 532 N N -0.630 118.029 118.700 -0.067 0.000 2.863 532 N HA -0.196 4.478 4.740 -0.110 0.000 0.245 532 N C 0.609 176.096 175.510 -0.038 0.000 1.001 532 N CA 0.801 53.822 53.050 -0.048 0.000 0.901 532 N CB -1.264 37.198 38.487 -0.041 0.000 1.124 532 N HN 0.019 nan 8.380 nan 0.000 0.582 533 V N 0.516 120.405 119.914 -0.041 0.000 2.970 533 V HA -0.059 3.995 4.120 -0.110 0.000 0.260 533 V C 0.960 177.037 176.094 -0.028 0.000 1.100 533 V CA 1.182 63.463 62.300 -0.033 0.000 1.122 533 V CB 0.172 31.974 31.823 -0.035 0.000 0.721 533 V HN 0.175 nan 8.190 nan 0.000 0.483 534 V N 0.709 120.605 119.914 -0.031 0.000 2.555 534 V HA 0.436 4.490 4.120 -0.110 0.000 0.302 534 V C -2.435 173.647 176.094 -0.020 0.000 1.038 534 V CA -1.908 60.378 62.300 -0.023 0.000 0.887 534 V CB 1.530 33.342 31.823 -0.019 0.000 0.991 534 V HN 0.187 nan 8.190 nan 0.000 0.434 535 P HA 0.362 nan 4.420 nan 0.000 0.262 535 P C -0.482 176.812 177.300 -0.009 0.000 1.620 535 P CA -0.228 62.864 63.100 -0.013 0.000 1.089 535 P CB 0.461 32.154 31.700 -0.012 0.000 1.601 536 L N 2.368 123.587 121.223 -0.008 0.000 2.455 536 L HA 0.072 4.346 4.340 -0.110 0.000 0.272 536 L C 1.459 178.322 176.870 -0.011 0.000 1.174 536 L CA -0.033 54.805 54.840 -0.003 0.000 0.869 536 L CB 0.400 42.461 42.059 0.004 0.000 1.130 536 L HN 0.427 nan 8.230 nan 0.000 0.474 537 S N 1.353 117.043 115.700 -0.017 0.000 2.600 537 S HA 0.048 4.452 4.470 -0.110 0.000 0.265 537 S C 0.738 175.318 174.600 -0.032 0.000 1.325 537 S CA -0.800 57.385 58.200 -0.025 0.000 1.002 537 S CB 1.071 64.253 63.200 -0.029 0.000 0.921 537 S HN 0.589 nan 8.310 nan 0.000 0.554 538 D N 0.330 120.712 120.400 -0.030 0.000 2.104 538 D HA -0.108 4.466 4.640 -0.110 0.000 0.194 538 D C 1.789 178.060 176.300 -0.048 0.000 0.994 538 D CA 1.122 55.104 54.000 -0.029 0.000 0.830 538 D CB -0.434 40.353 40.800 -0.022 0.000 0.959 538 D HN 0.470 nan 8.370 nan 0.000 0.452 539 L N 0.573 121.756 121.223 -0.068 0.000 2.046 539 L HA -0.118 4.157 4.340 -0.110 0.000 0.208 539 L C 2.064 178.831 176.870 -0.171 0.000 1.077 539 L CA 1.194 55.970 54.840 -0.107 0.000 0.747 539 L CB -0.584 41.406 42.059 -0.114 0.000 0.896 539 L HN -0.042 nan 8.230 nan 0.000 0.432 540 L N -0.849 120.271 121.223 -0.171 0.000 2.042 540 L HA -0.198 4.076 4.340 -0.110 0.000 0.210 540 L C 2.406 179.215 176.870 -0.102 0.000 1.076 540 L CA 1.556 56.271 54.840 -0.209 0.000 0.749 540 L CB -1.158 40.832 42.059 -0.116 0.000 0.893 540 L HN 0.250 nan 8.230 nan 0.000 0.432 541 L N -0.515 120.682 121.223 -0.043 0.000 2.042 541 L HA -0.215 4.059 4.340 -0.110 0.000 0.210 541 L C 2.562 179.443 176.870 0.019 0.000 1.076 541 L CA 1.563 56.409 54.840 0.009 0.000 0.749 541 L CB -1.208 40.856 42.059 0.008 0.000 0.893 541 L HN 0.416 nan 8.230 nan 0.000 0.432 542 E N -1.356 118.832 120.200 -0.021 0.000 2.047 542 E HA -0.204 4.080 4.350 -0.110 0.000 0.191 542 E C 2.197 178.795 176.600 -0.002 0.000 0.987 542 E CA 0.941 57.335 56.400 -0.010 0.000 0.799 542 E CB -0.069 29.613 29.700 -0.029 0.000 0.752 542 E HN 0.305 nan 8.360 nan 0.000 0.449 543 M N 0.474 120.015 119.600 -0.099 0.000 2.149 543 M HA -0.146 4.268 4.480 -0.110 0.000 0.261 543 M C 2.472 178.927 176.300 0.258 0.000 1.064 543 M CA 1.078 56.322 55.300 -0.094 0.000 1.102 543 M CB -0.980 31.145 32.600 -0.791 0.000 1.369 543 M HN 0.158 nan 8.290 nan 0.000 0.408 544 L N 0.574 121.929 121.223 0.220 0.000 2.109 544 L HA -0.111 4.163 4.340 -0.110 0.000 0.207 544 L C 1.660 178.689 176.870 0.265 0.000 1.086 544 L CA 1.973 57.005 54.840 0.321 0.000 0.760 544 L CB -0.953 41.262 42.059 0.261 0.000 0.910 544 L HN 0.194 nan 8.230 nan 0.000 0.437 545 D N -0.275 120.235 120.400 0.184 0.000 2.123 545 D HA -0.202 4.372 4.640 -0.110 0.000 0.196 545 D C 2.178 178.556 176.300 0.130 0.000 0.992 545 D CA 1.521 55.606 54.000 0.142 0.000 0.833 545 D CB -0.062 40.795 40.800 0.096 0.000 0.954 545 D HN 0.512 nan 8.370 nan 0.000 0.455 546 A N -0.714 122.195 122.820 0.149 0.000 2.070 546 A HA -0.195 4.059 4.320 -0.110 0.000 0.220 546 A C 1.714 179.328 177.584 0.050 0.000 1.159 546 A CA 1.195 53.293 52.037 0.101 0.000 0.656 546 A CB -0.595 18.466 19.000 0.103 0.000 0.800 546 A HN 0.439 nan 8.150 nan 0.000 0.453 547 H N -1.326 117.793 119.070 0.082 0.000 2.525 547 H HA 0.091 4.628 4.556 -0.032 0.000 0.275 547 H C 1.328 176.641 175.328 -0.024 0.000 0.984 547 H CA 0.676 56.746 56.048 0.037 0.000 1.264 547 H CB 0.348 30.138 29.762 0.046 0.000 1.432 547 H HN 0.312 nan 8.280 nan 0.000 0.549 548 R N 0.189 120.716 120.500 0.044 0.000 2.312 548 R HA 0.165 4.439 4.340 -0.110 0.000 0.205 548 R C 1.041 177.330 176.300 -0.018 0.000 0.904 548 R CA 0.028 56.095 56.100 -0.056 0.000 1.052 548 R CB -0.602 29.587 30.300 -0.186 0.000 1.014 548 R HN 0.060 nan 8.270 nan 0.000 0.503 549 L N 0.000 121.230 121.223 0.012 0.000 2.949 549 L HA 0.000 4.274 4.340 -0.110 0.000 0.249 549 L CA 0.000 54.850 54.840 0.017 0.000 0.813 549 L CB 0.000 42.079 42.059 0.033 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502