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_E DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEXXXX XXFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLYDLLLEML DAHR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.621 174.600 0.035 0.000 1.055 305 S CA 0.000 58.221 58.200 0.035 0.000 1.107 305 S CB 0.000 63.281 63.200 0.135 0.000 0.593 306 L N 4.405 125.641 121.223 0.022 0.000 1.971 306 L HA 0.129 4.469 4.340 0.000 0.000 0.215 306 L C 3.105 179.986 176.870 0.018 0.000 1.072 306 L CA 3.368 58.216 54.840 0.012 0.000 0.758 306 L CB -2.627 39.435 42.059 0.005 0.000 0.889 306 L HN 1.561 nan 8.230 nan 0.000 0.433 307 A N -0.198 122.641 122.820 0.032 0.000 1.893 307 A HA -0.306 4.014 4.320 0.000 0.000 0.222 307 A C 2.266 179.858 177.584 0.013 0.000 1.309 307 A CA 2.353 54.403 52.037 0.023 0.000 0.681 307 A CB -1.094 17.931 19.000 0.042 0.000 0.842 307 A HN 0.779 nan 8.150 nan 0.000 0.468 308 L N -0.296 120.946 121.223 0.032 0.000 2.642 308 L HA -0.092 4.248 4.340 0.000 0.000 0.236 308 L C 1.927 178.802 176.870 0.007 0.000 1.169 308 L CA 1.096 55.948 54.840 0.020 0.000 0.851 308 L CB -0.402 41.682 42.059 0.041 0.000 0.968 308 L HN 0.425 nan 8.230 nan 0.000 0.453 309 S N -0.928 114.774 115.700 0.003 0.000 2.514 309 S HA 0.218 4.688 4.470 0.000 0.000 0.223 309 S C 0.708 175.299 174.600 -0.014 0.000 1.046 309 S CA -0.412 57.785 58.200 -0.005 0.000 0.914 309 S CB 0.200 63.399 63.200 -0.003 0.000 0.807 309 S HN 0.102 nan 8.310 nan 0.000 0.497 310 L N 2.905 124.118 121.223 -0.016 0.000 2.483 310 L HA 0.255 4.595 4.340 0.000 0.000 0.275 310 L C 0.982 177.826 176.870 -0.042 0.000 1.220 310 L CA -0.135 54.689 54.840 -0.026 0.000 0.833 310 L CB -0.412 41.632 42.059 -0.024 0.000 1.102 310 L HN 0.100 nan 8.230 nan 0.000 0.490 311 T N -1.436 113.084 114.554 -0.056 0.000 2.918 311 T HA 0.536 4.886 4.350 0.000 0.000 0.283 311 T C 1.200 175.822 174.700 -0.129 0.000 1.001 311 T CA -0.345 61.698 62.100 -0.094 0.000 1.041 311 T CB 1.528 70.340 68.868 -0.093 0.000 1.028 311 T HN 0.673 nan 8.240 nan 0.000 0.511 312 A N 1.512 124.201 122.820 -0.218 0.000 1.927 312 A HA -0.196 4.124 4.320 0.000 0.000 0.220 312 A C 2.063 179.555 177.584 -0.153 0.000 1.185 312 A CA 2.112 54.011 52.037 -0.230 0.000 0.639 312 A CB -1.109 17.638 19.000 -0.421 0.000 0.820 312 A HN 0.956 nan 8.150 nan 0.000 0.451 313 D N -0.560 119.727 120.400 -0.188 0.000 2.117 313 D HA -0.161 4.479 4.640 0.000 0.000 0.197 313 D C 2.279 178.566 176.300 -0.021 0.000 0.987 313 D CA 1.702 55.678 54.000 -0.040 0.000 0.829 313 D CB -0.372 40.421 40.800 -0.012 0.000 0.961 313 D HN 0.730 nan 8.370 nan 0.000 0.460 314 Q N -0.067 119.711 119.800 -0.036 0.000 2.079 314 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 314 Q C 2.172 178.162 176.000 -0.017 0.000 0.974 314 Q CA 0.902 56.693 55.803 -0.020 0.000 0.840 314 Q CB -0.197 28.527 28.738 -0.023 0.000 0.898 314 Q HN 0.176 nan 8.270 nan 0.000 0.430 315 M N 0.997 120.581 119.600 -0.027 0.000 2.073 315 M HA -0.182 4.298 4.480 0.000 0.000 0.258 315 M C 2.071 178.364 176.300 -0.012 0.000 1.070 315 M CA 1.539 56.825 55.300 -0.023 0.000 1.103 315 M CB -0.377 32.206 32.600 -0.029 0.000 1.321 315 M HN 0.028 nan 8.290 nan 0.000 0.405 316 V N 0.129 120.042 119.914 -0.002 0.000 2.282 316 V HA -0.325 3.795 4.120 0.000 0.000 0.249 316 V C 2.342 178.442 176.094 0.010 0.000 1.057 316 V CA 2.265 64.570 62.300 0.009 0.000 1.032 316 V CB -1.409 30.433 31.823 0.033 0.000 0.645 316 V HN 0.712 nan 8.190 nan 0.000 0.447 317 S N 0.870 116.577 115.700 0.012 0.000 2.387 317 S HA -0.089 4.381 4.470 0.000 0.000 0.226 317 S C 2.195 176.804 174.600 0.014 0.000 1.026 317 S CA 1.110 59.321 58.200 0.017 0.000 0.972 317 S CB -0.639 62.571 63.200 0.016 0.000 0.814 317 S HN 0.614 nan 8.310 nan 0.000 0.477 318 A N 2.266 125.088 122.820 0.004 0.000 1.892 318 A HA -0.019 4.301 4.320 0.000 0.000 0.218 318 A C 2.256 179.842 177.584 0.003 0.000 1.188 318 A CA 1.489 53.524 52.037 -0.002 0.000 0.631 318 A CB -0.911 18.079 19.000 -0.016 0.000 0.822 318 A HN 0.487 nan 8.150 nan 0.000 0.447 319 L N -1.018 120.207 121.223 0.003 0.000 2.027 319 L HA -0.123 4.217 4.340 0.000 0.000 0.206 319 L C 2.589 179.492 176.870 0.055 0.000 1.074 319 L CA 0.952 55.808 54.840 0.025 0.000 0.745 319 L CB -0.490 41.570 42.059 0.001 0.000 0.898 319 L HN 0.368 nan 8.230 nan 0.000 0.433 320 L N -0.359 120.884 121.223 0.033 0.000 2.127 320 L HA -0.255 4.085 4.340 0.000 0.000 0.211 320 L C 2.078 178.985 176.870 0.062 0.000 1.089 320 L CA 1.083 55.948 54.840 0.042 0.000 0.757 320 L CB -0.398 41.682 42.059 0.035 0.000 0.899 320 L HN 0.297 nan 8.230 nan 0.000 0.434 321 D N -0.341 120.092 120.400 0.056 0.000 2.149 321 D HA -0.077 4.563 4.640 0.000 0.000 0.201 321 D C 2.132 178.486 176.300 0.089 0.000 0.972 321 D CA 1.182 55.218 54.000 0.061 0.000 0.835 321 D CB 0.131 40.956 40.800 0.040 0.000 0.966 321 D HN 0.259 nan 8.370 nan 0.000 0.476 322 A N 0.705 123.593 122.820 0.114 0.000 2.121 322 A HA -0.086 4.234 4.320 0.000 0.000 0.218 322 A C 0.913 178.694 177.584 0.329 0.000 1.154 322 A CA 0.412 52.561 52.037 0.187 0.000 0.679 322 A CB -0.206 18.860 19.000 0.110 0.000 0.795 322 A HN 0.020 nan 8.150 nan 0.000 0.458 323 E N 1.191 121.525 120.200 0.225 0.000 2.653 323 E HA 0.032 4.382 4.350 0.000 0.000 0.264 323 E C -2.075 174.598 176.600 0.121 0.000 0.949 323 E CA -0.604 55.873 56.400 0.129 0.000 0.953 323 E CB 0.234 29.982 29.700 0.081 0.000 0.925 323 E HN 0.389 nan 8.360 nan 0.000 0.475 324 P HA 0.283 nan 4.420 nan 0.000 0.278 324 P C -2.369 174.953 177.300 0.037 0.000 1.266 324 P CA -1.231 61.925 63.100 0.094 0.000 0.807 324 P CB -0.291 31.448 31.700 0.065 0.000 1.094 325 P HA 0.177 nan 4.420 nan 0.000 0.274 325 P C -0.299 176.926 177.300 -0.125 0.000 1.246 325 P CA -0.165 62.913 63.100 -0.035 0.000 0.795 325 P CB 0.280 31.964 31.700 -0.027 0.000 1.006 326 I N -0.148 120.343 120.570 -0.132 0.000 2.331 326 I HA 0.312 4.483 4.170 0.000 0.000 0.292 326 I C 0.152 176.094 176.117 -0.292 0.000 0.998 326 I CA -0.976 60.200 61.300 -0.206 0.000 1.267 326 I CB -0.451 37.406 38.000 -0.238 0.000 1.386 326 I HN 0.205 nan 8.210 nan 0.000 0.476 327 L N 5.688 126.745 121.223 -0.276 0.000 2.479 327 L HA 0.373 4.713 4.340 0.000 0.000 0.249 327 L C -0.599 176.070 176.870 -0.335 0.000 1.178 327 L CA -0.536 54.169 54.840 -0.224 0.000 0.811 327 L CB 0.269 42.233 42.059 -0.158 0.000 1.187 327 L HN 0.456 nan 8.230 nan 0.000 0.480 328 Y N -0.667 119.619 120.300 -0.023 0.000 2.468 328 Y HA 0.227 4.777 4.550 0.000 0.000 0.342 328 Y C 0.509 176.413 175.900 0.007 0.000 1.021 328 Y CA -0.334 57.764 58.100 -0.002 0.000 1.079 328 Y CB 2.094 40.555 38.460 0.002 0.000 1.226 328 Y HN 0.488 nan 8.280 nan 0.000 0.460 329 S N 2.769 118.575 115.700 0.175 0.000 2.576 329 S HA 0.074 4.544 4.470 0.000 0.000 0.276 329 S C 0.095 174.763 174.600 0.114 0.000 1.339 329 S CA -0.853 57.416 58.200 0.116 0.000 1.039 329 S CB 0.336 63.602 63.200 0.111 0.000 0.902 329 S HN 0.750 nan 8.310 nan 0.000 0.516 338 S N 0.761 116.593 115.700 0.219 0.000 2.588 338 S HA 0.497 4.967 4.470 0.000 0.000 0.275 338 S C 0.730 175.359 174.600 0.050 0.000 1.130 338 S CA -0.499 57.760 58.200 0.099 0.000 0.855 338 S CB 2.561 65.803 63.200 0.070 0.000 1.116 338 S HN 0.732 nan 8.310 nan 0.000 0.472 339 E N 1.745 121.953 120.200 0.013 0.000 2.068 339 E HA -0.301 4.049 4.350 0.000 0.000 0.207 339 E C 2.007 178.606 176.600 -0.001 0.000 1.032 339 E CA 2.223 58.617 56.400 -0.011 0.000 0.839 339 E CB -0.722 28.970 29.700 -0.013 0.000 0.758 339 E HN 0.802 nan 8.360 nan 0.000 0.457 340 A N 0.576 123.401 122.820 0.009 0.000 1.883 340 A HA -0.247 4.073 4.320 0.000 0.000 0.217 340 A C 2.482 180.088 177.584 0.036 0.000 1.186 340 A CA 2.653 54.698 52.037 0.013 0.000 0.624 340 A CB -1.189 17.816 19.000 0.009 0.000 0.822 340 A HN 0.498 nan 8.150 nan 0.000 0.444 341 S N -0.941 114.799 115.700 0.067 0.000 2.368 341 S HA -0.210 4.260 4.470 0.000 0.000 0.225 341 S C 2.144 176.818 174.600 0.123 0.000 1.030 341 S CA 1.851 60.120 58.200 0.114 0.000 0.999 341 S CB -0.452 62.843 63.200 0.158 0.000 0.844 341 S HN 0.541 nan 8.310 nan 0.000 0.459 342 M N 0.232 119.868 119.600 0.060 0.000 2.077 342 M HA -0.004 4.476 4.480 0.000 0.000 0.261 342 M C 2.238 178.490 176.300 -0.079 0.000 1.070 342 M CA 1.592 56.827 55.300 -0.107 0.000 1.125 342 M CB -0.217 32.194 32.600 -0.315 0.000 1.339 342 M HN 0.292 nan 8.290 nan 0.000 0.409 343 M N 0.120 119.700 119.600 -0.033 0.000 2.106 343 M HA -0.153 4.327 4.480 0.000 0.000 0.259 343 M C 2.267 178.594 176.300 0.044 0.000 1.068 343 M CA 1.970 57.275 55.300 0.007 0.000 1.100 343 M CB -2.128 30.487 32.600 0.024 0.000 1.351 343 M HN 0.512 nan 8.290 nan 0.000 0.404 344 G N 0.364 109.201 108.800 0.061 0.000 2.514 344 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 344 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 344 G C 1.608 176.581 174.900 0.123 0.000 1.198 344 G CA 1.040 46.210 45.100 0.117 0.000 0.780 344 G HN 0.406 nan 8.290 nan 0.000 0.565 345 L N 0.132 121.398 121.223 0.072 0.000 1.990 345 L HA -0.090 4.250 4.340 0.000 0.000 0.213 345 L C 2.986 179.841 176.870 -0.024 0.000 1.072 345 L CA 1.027 55.891 54.840 0.040 0.000 0.755 345 L CB -0.572 41.505 42.059 0.030 0.000 0.889 345 L HN 0.174 nan 8.230 nan 0.000 0.432 346 L N -1.187 119.976 121.223 -0.101 0.000 1.990 346 L HA -0.296 4.044 4.340 0.000 0.000 0.213 346 L C 2.674 179.538 176.870 -0.012 0.000 1.072 346 L CA 2.005 56.749 54.840 -0.160 0.000 0.755 346 L CB -0.897 41.021 42.059 -0.234 0.000 0.889 346 L HN 0.325 nan 8.230 nan 0.000 0.432 347 T N -0.628 113.962 114.554 0.060 0.000 2.746 347 T HA -0.192 4.158 4.350 0.000 0.000 0.267 347 T C 1.778 176.495 174.700 0.028 0.000 1.039 347 T CA 1.554 63.738 62.100 0.139 0.000 1.142 347 T CB -0.255 68.748 68.868 0.225 0.000 0.866 347 T HN 0.369 nan 8.240 nan 0.000 0.444 348 N N 0.735 119.413 118.700 -0.038 0.000 2.084 348 N HA -0.109 4.631 4.740 0.000 0.000 0.190 348 N C 2.099 177.441 175.510 -0.281 0.000 1.030 348 N CA 1.261 54.052 53.050 -0.431 0.000 0.849 348 N CB -0.309 38.107 38.487 -0.118 0.000 1.012 348 N HN 0.285 nan 8.380 nan 0.000 0.423 349 L N 1.557 122.719 121.223 -0.102 0.000 2.042 349 L HA -0.068 4.272 4.340 0.000 0.000 0.210 349 L C 2.465 179.322 176.870 -0.021 0.000 1.076 349 L CA 2.005 56.820 54.840 -0.042 0.000 0.749 349 L CB -0.995 41.071 42.059 0.012 0.000 0.893 349 L HN 0.236 nan 8.230 nan 0.000 0.432 350 A N -0.669 122.160 122.820 0.015 0.000 1.858 350 A HA -0.314 4.006 4.320 0.000 0.000 0.216 350 A C 2.120 179.711 177.584 0.011 0.000 1.190 350 A CA 1.967 54.053 52.037 0.082 0.000 0.617 350 A CB -1.222 17.885 19.000 0.178 0.000 0.827 350 A HN 0.593 nan 8.150 nan 0.000 0.443 351 D N -1.027 119.312 120.400 -0.103 0.000 2.158 351 D HA -0.182 4.458 4.640 0.000 0.000 0.197 351 D C 2.173 178.414 176.300 -0.099 0.000 0.995 351 D CA 1.530 55.436 54.000 -0.156 0.000 0.846 351 D CB -0.051 40.526 40.800 -0.372 0.000 0.941 351 D HN 0.419 nan 8.370 nan 0.000 0.456 352 R N -0.083 120.362 120.500 -0.092 0.000 2.073 352 R HA -0.029 4.311 4.340 0.000 0.000 0.229 352 R C 2.263 178.621 176.300 0.098 0.000 1.120 352 R CA 1.148 57.247 56.100 -0.001 0.000 0.967 352 R CB -0.190 30.095 30.300 -0.025 0.000 0.862 352 R HN 0.423 nan 8.270 nan 0.000 0.436 353 E N 0.882 121.114 120.200 0.053 0.000 2.204 353 E HA -0.170 4.181 4.350 0.000 0.000 0.195 353 E C 2.094 178.776 176.600 0.136 0.000 0.990 353 E CA 0.734 57.181 56.400 0.077 0.000 0.821 353 E CB -0.133 29.592 29.700 0.042 0.000 0.750 353 E HN 0.279 nan 8.360 nan 0.000 0.477 354 L N 0.666 121.949 121.223 0.099 0.000 2.042 354 L HA -0.230 4.110 4.340 0.000 0.000 0.210 354 L C 2.478 179.399 176.870 0.084 0.000 1.076 354 L CA 0.938 55.827 54.840 0.081 0.000 0.749 354 L CB -0.423 41.632 42.059 -0.007 0.000 0.893 354 L HN 0.046 nan 8.230 nan 0.000 0.432 355 V N -0.775 119.188 119.914 0.081 0.000 2.233 355 V HA -0.360 3.760 4.120 0.000 0.000 0.247 355 V C 2.454 178.543 176.094 -0.008 0.000 1.050 355 V CA 1.960 64.271 62.300 0.018 0.000 1.010 355 V CB -0.866 30.951 31.823 -0.011 0.000 0.637 355 V HN 0.484 nan 8.190 nan 0.000 0.444 356 H N -0.987 118.109 119.070 0.044 0.000 2.352 356 H HA -0.218 4.338 4.556 0.000 0.000 0.299 356 H C 2.321 177.715 175.328 0.110 0.000 1.097 356 H CA 2.145 58.231 56.048 0.063 0.000 1.311 356 H CB -0.186 29.598 29.762 0.038 0.000 1.377 356 H HN 0.373 nan 8.280 nan 0.000 0.504 357 M N 0.793 120.522 119.600 0.214 0.000 2.073 357 M HA -0.196 4.284 4.480 0.000 0.000 0.258 357 M C 2.251 178.720 176.300 0.281 0.000 1.070 357 M CA 1.663 57.102 55.300 0.231 0.000 1.103 357 M CB -0.164 32.546 32.600 0.183 0.000 1.321 357 M HN 0.139 nan 8.290 nan 0.000 0.405 358 I N 0.411 121.077 120.570 0.160 0.000 2.163 358 I HA -0.379 3.791 4.170 0.000 0.000 0.243 358 I C 2.120 178.278 176.117 0.068 0.000 1.085 358 I CA 1.344 62.704 61.300 0.100 0.000 1.347 358 I CB -0.915 37.120 38.000 0.059 0.000 1.044 358 I HN 0.437 nan 8.210 nan 0.000 0.408 359 N N 0.173 118.916 118.700 0.072 0.000 2.084 359 N HA -0.250 4.490 4.740 0.000 0.000 0.190 359 N C 1.585 177.138 175.510 0.071 0.000 1.030 359 N CA 1.664 54.744 53.050 0.050 0.000 0.849 359 N CB -0.523 37.983 38.487 0.031 0.000 1.012 359 N HN 0.504 nan 8.380 nan 0.000 0.423 360 W N 2.355 123.627 121.300 -0.046 0.000 2.335 360 W HA -0.159 4.501 4.660 0.000 0.000 0.311 360 W C 2.387 178.816 176.519 -0.151 0.000 1.213 360 W CA 2.357 59.660 57.345 -0.069 0.000 1.274 360 W CB -0.598 28.831 29.460 -0.052 0.000 1.148 360 W HN 0.090 nan 8.180 nan 0.000 0.498 361 A N 1.046 123.588 122.820 -0.463 0.000 1.917 361 A HA -0.279 4.041 4.320 0.000 0.000 0.219 361 A C 2.025 179.063 177.584 -0.909 0.000 1.182 361 A CA 2.239 53.618 52.037 -1.096 0.000 0.633 361 A CB -0.884 17.589 19.000 -0.878 0.000 0.819 361 A HN 0.267 nan 8.150 nan 0.000 0.448 362 K N -0.354 119.834 120.400 -0.353 0.000 2.281 362 K HA -0.121 4.199 4.320 0.000 0.000 0.203 362 K C 1.488 178.024 176.600 -0.107 0.000 1.046 362 K CA 1.030 57.277 56.287 -0.066 0.000 0.938 362 K CB -0.209 32.295 32.500 0.006 0.000 0.737 362 K HN 0.569 nan 8.250 nan 0.000 0.458 363 R N 0.413 120.765 120.500 -0.247 0.000 2.334 363 R HA 0.137 4.477 4.340 0.000 0.000 0.216 363 R C 0.357 176.491 176.300 -0.276 0.000 0.905 363 R CA -0.048 55.932 56.100 -0.201 0.000 1.064 363 R CB -0.213 29.991 30.300 -0.161 0.000 1.046 363 R HN -0.133 nan 8.270 nan 0.000 0.508 364 V N 4.854 124.503 119.914 -0.441 0.000 2.439 364 V HA 0.131 4.251 4.120 0.000 0.000 0.271 364 V C -2.034 173.981 176.094 -0.132 0.000 1.040 364 V CA -1.660 60.416 62.300 -0.374 0.000 1.002 364 V CB 0.915 32.377 31.823 -0.601 0.000 1.000 364 V HN -0.022 nan 8.190 nan 0.000 0.477 365 P HA 0.076 nan 4.420 nan 0.000 0.257 365 P C 1.036 178.352 177.300 0.026 0.000 1.162 365 P CA 1.778 64.868 63.100 -0.018 0.000 0.762 365 P CB 0.261 31.947 31.700 -0.024 0.000 0.753 366 G N 2.762 111.614 108.800 0.086 0.000 2.284 366 G HA2 -0.378 3.582 3.960 0.000 0.000 0.230 366 G HA3 -0.378 3.582 3.960 0.000 0.000 0.230 366 G C 0.898 175.930 174.900 0.221 0.000 1.021 366 G CA 0.179 45.391 45.100 0.186 0.000 0.619 366 G HN 0.479 nan 8.290 nan 0.000 0.510 367 F N 1.755 121.701 119.950 -0.007 0.000 2.069 367 F HA 0.021 4.548 4.527 0.000 0.000 0.298 367 F C 2.665 178.458 175.800 -0.012 0.000 1.113 367 F CA 2.635 60.620 58.000 -0.025 0.000 1.214 367 F CB -0.516 38.412 39.000 -0.121 0.000 0.978 367 F HN 0.111 nan 8.300 nan 0.000 0.474 368 V N 0.480 120.411 119.914 0.028 0.000 2.720 368 V HA -0.261 3.859 4.120 0.000 0.000 0.256 368 V C 1.393 177.408 176.094 -0.131 0.000 1.082 368 V CA 2.085 64.348 62.300 -0.062 0.000 1.101 368 V CB -0.735 31.103 31.823 0.024 0.000 0.693 368 V HN 0.327 nan 8.190 nan 0.000 0.479 369 D N -0.278 120.055 120.400 -0.110 0.000 2.378 369 D HA 0.067 4.707 4.640 0.000 0.000 0.227 369 D C 0.684 176.832 176.300 -0.252 0.000 1.012 369 D CA 0.401 54.282 54.000 -0.198 0.000 0.905 369 D CB 0.073 40.675 40.800 -0.330 0.000 0.895 369 D HN 0.358 nan 8.370 nan 0.000 0.532 370 L N 0.646 121.715 121.223 -0.256 0.000 2.416 370 L HA 0.211 4.551 4.340 0.000 0.000 0.262 370 L C 1.078 177.791 176.870 -0.262 0.000 1.093 370 L CA -0.782 53.895 54.840 -0.272 0.000 0.801 370 L CB 0.957 42.829 42.059 -0.312 0.000 1.191 370 L HN -0.090 nan 8.230 nan 0.000 0.459 371 T N -1.678 112.735 114.554 -0.236 0.000 2.900 371 T HA 0.148 4.498 4.350 0.000 0.000 0.307 371 T C 1.411 176.012 174.700 -0.165 0.000 1.065 371 T CA -0.564 61.437 62.100 -0.166 0.000 1.105 371 T CB 0.630 69.429 68.868 -0.115 0.000 0.979 371 T HN 0.446 nan 8.240 nan 0.000 0.544 372 L N 0.766 121.896 121.223 -0.155 0.000 2.021 372 L HA -0.220 4.120 4.340 0.000 0.000 0.215 372 L C 2.763 179.488 176.870 -0.241 0.000 1.074 372 L CA 1.972 56.684 54.840 -0.214 0.000 0.760 372 L CB -0.861 41.051 42.059 -0.245 0.000 0.889 372 L HN 0.825 nan 8.230 nan 0.000 0.433 373 H N -0.777 118.248 119.070 -0.075 0.000 2.357 373 H HA -0.155 4.402 4.556 0.000 0.000 0.301 373 H C 2.000 177.329 175.328 0.001 0.000 1.082 373 H CA 1.472 57.480 56.048 -0.068 0.000 1.342 373 H CB -0.032 29.735 29.762 0.009 0.000 1.389 373 H HN 0.284 nan 8.280 nan 0.000 0.511 374 D N 0.442 120.915 120.400 0.123 0.000 2.149 374 D HA -0.148 4.492 4.640 0.000 0.000 0.198 374 D C 2.012 178.387 176.300 0.125 0.000 0.990 374 D CA 0.999 55.094 54.000 0.159 0.000 0.839 374 D CB -0.186 40.456 40.800 -0.263 0.000 0.948 374 D HN 0.536 nan 8.370 nan 0.000 0.460 375 Q N 0.165 119.899 119.800 -0.111 0.000 2.020 375 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 375 Q C 2.453 178.555 176.000 0.169 0.000 0.982 375 Q CA 1.154 56.862 55.803 -0.159 0.000 0.838 375 Q CB -0.138 28.398 28.738 -0.338 0.000 0.899 375 Q HN 0.167 nan 8.270 nan 0.000 0.423 376 V N 0.633 120.571 119.914 0.039 0.000 2.324 376 V HA -0.326 3.794 4.120 0.000 0.000 0.250 376 V C 1.817 177.942 176.094 0.051 0.000 1.060 376 V CA 2.373 64.679 62.300 0.011 0.000 1.042 376 V CB -0.942 30.802 31.823 -0.130 0.000 0.650 376 V HN 0.404 nan 8.190 nan 0.000 0.450 377 H N -0.041 119.151 119.070 0.204 0.000 2.267 377 H HA -0.117 4.439 4.556 0.000 0.000 0.297 377 H C 2.263 177.725 175.328 0.224 0.000 1.080 377 H CA 2.003 58.178 56.048 0.212 0.000 1.278 377 H CB -0.317 29.601 29.762 0.260 0.000 1.365 377 H HN 0.260 nan 8.280 nan 0.000 0.489 378 L N 0.163 121.619 121.223 0.389 0.000 2.081 378 L HA -0.237 4.103 4.340 0.000 0.000 0.212 378 L C 2.390 179.460 176.870 0.334 0.000 1.080 378 L CA 0.956 55.994 54.840 0.330 0.000 0.754 378 L CB -0.586 41.713 42.059 0.401 0.000 0.893 378 L HN 0.275 nan 8.230 nan 0.000 0.433 379 L N -0.258 121.178 121.223 0.355 0.000 1.976 379 L HA -0.235 4.105 4.340 0.000 0.000 0.209 379 L C 2.695 179.785 176.870 0.366 0.000 1.071 379 L CA 1.552 56.585 54.840 0.322 0.000 0.746 379 L CB -0.420 41.800 42.059 0.268 0.000 0.890 379 L HN 0.276 nan 8.230 nan 0.000 0.432 380 E N -1.093 119.300 120.200 0.322 0.000 2.085 380 E HA -0.282 4.068 4.350 0.000 0.000 0.194 380 E C 2.284 179.222 176.600 0.564 0.000 0.994 380 E CA 1.646 58.287 56.400 0.401 0.000 0.801 380 E CB -0.291 29.564 29.700 0.259 0.000 0.743 380 E HN 0.526 nan 8.360 nan 0.000 0.453 381 C N 0.191 119.709 119.300 0.363 0.000 2.432 381 C HA -0.046 4.414 4.460 0.000 0.000 0.277 381 C C 2.638 177.829 174.990 0.334 0.000 1.249 381 C CA 1.172 60.369 59.018 0.299 0.000 1.725 381 C CB -0.617 27.213 27.740 0.150 0.000 2.028 381 C HN 0.517 nan 8.230 nan 0.000 0.477 382 A N 0.556 123.541 122.820 0.275 0.000 2.308 382 A HA 0.103 4.423 4.320 0.000 0.000 0.217 382 A C 1.767 179.423 177.584 0.120 0.000 1.216 382 A CA 0.258 52.393 52.037 0.162 0.000 0.864 382 A CB -0.713 18.391 19.000 0.173 0.000 0.902 382 A HN 0.869 nan 8.150 nan 0.000 0.499 383 W N -0.247 121.135 121.300 0.136 0.000 2.289 383 W HA -0.317 4.343 4.660 0.000 0.000 0.331 383 W C 1.167 177.713 176.519 0.045 0.000 1.283 383 W CA 1.620 59.021 57.345 0.092 0.000 1.252 383 W CB -1.324 28.198 29.460 0.103 0.000 1.153 383 W HN 0.305 nan 8.180 nan 0.000 0.467 384 L N 2.043 122.593 121.223 -1.122 0.000 2.131 384 L HA -0.124 4.216 4.340 0.000 0.000 0.210 384 L C 2.611 179.233 176.870 -0.413 0.000 1.092 384 L CA 2.186 56.432 54.840 -0.991 0.000 0.759 384 L CB -0.978 40.177 42.059 -1.506 0.000 0.903 384 L HN 0.087 nan 8.230 nan 0.000 0.435 385 E N -0.661 119.364 120.200 -0.291 0.000 2.047 385 E HA -0.209 4.141 4.350 0.000 0.000 0.191 385 E C 2.170 178.724 176.600 -0.076 0.000 0.987 385 E CA 1.371 57.686 56.400 -0.141 0.000 0.799 385 E CB -0.069 29.587 29.700 -0.073 0.000 0.752 385 E HN 0.378 nan 8.360 nan 0.000 0.449 386 I N 1.201 121.744 120.570 -0.045 0.000 2.118 386 I HA -0.297 3.873 4.170 0.000 0.000 0.241 386 I C 2.498 178.586 176.117 -0.048 0.000 1.070 386 I CA 1.437 62.707 61.300 -0.049 0.000 1.327 386 I CB -1.315 36.654 38.000 -0.051 0.000 1.034 386 I HN 0.201 nan 8.210 nan 0.000 0.405 387 L N -0.237 120.976 121.223 -0.017 0.000 2.012 387 L HA -0.248 4.092 4.340 0.000 0.000 0.210 387 L C 2.815 179.676 176.870 -0.014 0.000 1.073 387 L CA 1.528 56.374 54.840 0.011 0.000 0.748 387 L CB -0.409 41.693 42.059 0.073 0.000 0.891 387 L HN 0.239 nan 8.230 nan 0.000 0.431 388 M N -0.900 118.669 119.600 -0.052 0.000 2.132 388 M HA -0.237 4.243 4.480 0.000 0.000 0.263 388 M C 2.396 178.694 176.300 -0.004 0.000 1.065 388 M CA 1.789 57.052 55.300 -0.063 0.000 1.122 388 M CB -0.489 32.048 32.600 -0.104 0.000 1.365 388 M HN 0.249 nan 8.290 nan 0.000 0.411 389 I N 0.677 121.283 120.570 0.060 0.000 2.394 389 I HA -0.146 4.024 4.170 0.000 0.000 0.251 389 I C 2.238 178.555 176.117 0.333 0.000 1.136 389 I CA 1.297 62.731 61.300 0.223 0.000 1.425 389 I CB -0.298 37.857 38.000 0.258 0.000 1.079 389 I HN 0.246 nan 8.210 nan 0.000 0.425 390 G N 1.049 109.988 108.800 0.232 0.000 2.433 390 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 390 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 390 G C 1.525 176.477 174.900 0.086 0.000 1.186 390 G CA 0.984 46.230 45.100 0.243 0.000 0.779 390 G HN 0.400 nan 8.290 nan 0.000 0.543 391 L N 0.927 122.128 121.223 -0.036 0.000 1.971 391 L HA -0.099 4.241 4.340 0.000 0.000 0.215 391 L C 2.944 179.696 176.870 -0.197 0.000 1.072 391 L CA 1.790 56.505 54.840 -0.210 0.000 0.758 391 L CB -0.865 40.988 42.059 -0.342 0.000 0.889 391 L HN 0.094 nan 8.230 nan 0.000 0.433 392 V N -0.298 119.558 119.914 -0.096 0.000 2.250 392 V HA -0.372 3.748 4.120 0.000 0.000 0.250 392 V C 2.237 178.359 176.094 0.046 0.000 1.060 392 V CA 2.511 64.781 62.300 -0.049 0.000 1.030 392 V CB -1.112 30.708 31.823 -0.005 0.000 0.643 392 V HN 0.825 nan 8.190 nan 0.000 0.445 393 W N 2.529 123.777 121.300 -0.086 0.000 2.355 393 W HA -0.235 4.425 4.660 0.000 0.000 0.309 393 W C 2.609 178.929 176.519 -0.332 0.000 1.206 393 W CA 2.055 59.221 57.345 -0.298 0.000 1.284 393 W CB -0.211 28.660 29.460 -0.982 0.000 1.145 393 W HN 0.327 nan 8.180 nan 0.000 0.502 394 R N 0.176 120.403 120.500 -0.455 0.000 2.280 394 R HA 0.040 4.380 4.340 0.000 0.000 0.207 394 R C 1.768 177.780 176.300 -0.479 0.000 1.043 394 R CA 1.406 57.170 56.100 -0.560 0.000 1.006 394 R CB -0.726 29.381 30.300 -0.323 0.000 0.885 394 R HN -0.097 nan 8.270 nan 0.000 0.467 395 S N 0.626 116.097 115.700 -0.381 0.000 2.575 395 S HA 0.133 4.603 4.470 0.000 0.000 0.215 395 S C 1.459 175.933 174.600 -0.210 0.000 0.966 395 S CA -0.122 57.878 58.200 -0.333 0.000 0.911 395 S CB -0.005 63.006 63.200 -0.316 0.000 0.780 395 S HN 0.240 nan 8.310 nan 0.000 0.514 396 M N 1.461 120.917 119.600 -0.241 0.000 2.110 396 M HA -0.206 4.274 4.480 0.000 0.000 0.257 396 M C 0.817 177.064 176.300 -0.088 0.000 1.071 396 M CA 1.654 56.857 55.300 -0.162 0.000 1.096 396 M CB -0.216 32.205 32.600 -0.298 0.000 1.300 396 M HN 0.074 nan 8.290 nan 0.000 0.411 397 E N -0.652 119.513 120.200 -0.059 0.000 2.321 397 E HA 0.003 4.353 4.350 0.000 0.000 0.189 397 E C -0.781 175.815 176.600 -0.007 0.000 1.125 397 E CA 0.349 56.726 56.400 -0.038 0.000 1.005 397 E CB -0.322 29.313 29.700 -0.107 0.000 1.140 397 E HN 0.466 nan 8.360 nan 0.000 0.457 398 H N -1.052 117.940 119.070 -0.131 0.000 2.439 398 H HA 0.263 4.819 4.556 0.000 0.000 0.228 398 H C -2.544 172.730 175.328 -0.089 0.000 1.423 398 H CA -2.907 53.080 56.048 -0.102 0.000 1.386 398 H CB 0.100 29.798 29.762 -0.106 0.000 1.641 398 H HN 0.013 nan 8.280 nan 0.000 0.508 399 P HA 0.013 nan 4.420 nan 0.000 0.261 399 P C 1.241 178.539 177.300 -0.003 0.000 1.165 399 P CA 1.605 64.696 63.100 -0.014 0.000 0.759 399 P CB 0.614 32.298 31.700 -0.026 0.000 0.772 400 G N 1.472 110.266 108.800 -0.011 0.000 2.189 400 G HA2 -0.246 3.715 3.960 0.000 0.000 0.267 400 G HA3 -0.246 3.715 3.960 0.000 0.000 0.267 400 G C 0.072 174.972 174.900 0.001 0.000 0.975 400 G CA 0.173 45.272 45.100 -0.001 0.000 0.644 400 G HN 0.568 nan 8.290 nan 0.000 0.537 401 K N -0.701 119.690 120.400 -0.015 0.000 2.444 401 K HA 0.763 5.083 4.320 0.000 0.000 0.252 401 K C -0.682 175.835 176.600 -0.139 0.000 0.993 401 K CA -0.901 55.367 56.287 -0.032 0.000 0.847 401 K CB 2.207 34.723 32.500 0.027 0.000 1.340 401 K HN 0.125 nan 8.250 nan 0.000 0.446 402 L N 2.032 123.134 121.223 -0.202 0.000 2.349 402 L HA 0.370 4.710 4.340 0.000 0.000 0.278 402 L C -0.458 176.201 176.870 -0.352 0.000 0.996 402 L CA -0.884 53.717 54.840 -0.399 0.000 0.825 402 L CB 1.479 43.130 42.059 -0.679 0.000 1.243 402 L HN 0.335 nan 8.230 nan 0.000 0.412 403 L N 3.265 124.234 121.223 -0.423 0.000 2.399 403 L HA 0.246 4.586 4.340 0.000 0.000 0.257 403 L C 0.656 177.332 176.870 -0.323 0.000 1.236 403 L CA 0.428 55.060 54.840 -0.347 0.000 1.144 403 L CB -0.318 41.446 42.059 -0.492 0.000 1.379 403 L HN 0.425 nan 8.230 nan 0.000 0.414 404 F N 1.988 121.844 119.950 -0.155 0.000 2.126 404 F HA -0.070 4.457 4.527 0.000 0.000 0.299 404 F C 1.548 177.276 175.800 -0.119 0.000 1.096 404 F CA 1.338 59.267 58.000 -0.119 0.000 1.255 404 F CB -0.253 38.703 39.000 -0.072 0.000 0.997 404 F HN 0.524 nan 8.300 nan 0.000 0.479 405 A N -1.589 121.267 122.820 0.060 0.000 2.530 405 A HA 0.544 4.865 4.320 0.000 0.000 0.288 405 A C -1.980 175.559 177.584 -0.075 0.000 1.172 405 A CA -1.172 50.837 52.037 -0.047 0.000 0.733 405 A CB 0.401 19.407 19.000 0.010 0.000 1.320 405 A HN -0.146 nan 8.150 nan 0.000 0.419 406 P HA -0.102 nan 4.420 nan 0.000 0.217 406 P C 0.550 177.911 177.300 0.102 0.000 1.150 406 P CA 1.613 64.685 63.100 -0.047 0.000 0.832 406 P CB 0.020 31.681 31.700 -0.066 0.000 0.787 407 N N -0.608 118.206 118.700 0.189 0.000 2.321 407 N HA 0.119 4.859 4.740 0.000 0.000 0.242 407 N C -0.493 175.103 175.510 0.143 0.000 1.141 407 N CA -0.159 53.002 53.050 0.185 0.000 0.864 407 N CB -0.104 38.532 38.487 0.250 0.000 1.100 407 N HN 0.053 nan 8.380 nan 0.000 0.510 408 L N 0.755 122.051 121.223 0.122 0.000 2.568 408 L HA 0.467 4.807 4.340 0.000 0.000 0.262 408 L C -1.857 175.103 176.870 0.151 0.000 0.980 408 L CA -0.839 54.094 54.840 0.154 0.000 0.882 408 L CB 1.527 43.687 42.059 0.167 0.000 1.198 408 L HN 0.046 nan 8.230 nan 0.000 0.425 409 L N 5.977 127.284 121.223 0.140 0.000 2.408 409 L HA 0.546 4.886 4.340 0.000 0.000 0.257 409 L C -1.083 175.872 176.870 0.142 0.000 1.053 409 L CA -0.223 54.677 54.840 0.100 0.000 0.922 409 L CB 0.735 42.830 42.059 0.060 0.000 1.261 409 L HN 0.501 nan 8.230 nan 0.000 0.458 410 L N 2.650 123.989 121.223 0.192 0.000 2.453 410 L HA 0.382 4.722 4.340 0.000 0.000 0.261 410 L C 0.327 177.285 176.870 0.147 0.000 1.179 410 L CA -0.210 54.752 54.840 0.203 0.000 0.813 410 L CB 0.669 42.892 42.059 0.273 0.000 1.110 410 L HN 0.549 nan 8.230 nan 0.000 0.466 411 D N 0.832 121.337 120.400 0.175 0.000 2.340 411 D HA 0.152 4.792 4.640 0.000 0.000 0.240 411 D C 0.797 177.221 176.300 0.207 0.000 1.001 411 D CA -0.697 53.387 54.000 0.139 0.000 0.888 411 D CB 1.886 42.757 40.800 0.118 0.000 1.310 411 D HN 0.528 nan 8.370 nan 0.000 0.474 412 R N 2.628 123.234 120.500 0.178 0.000 2.162 412 R HA -0.249 4.091 4.340 0.000 0.000 0.245 412 R C 1.335 177.754 176.300 0.198 0.000 1.129 412 R CA 2.266 58.512 56.100 0.243 0.000 0.940 412 R CB -0.351 30.032 30.300 0.138 0.000 0.875 412 R HN 0.514 nan 8.270 nan 0.000 0.437 413 N N 0.601 119.368 118.700 0.113 0.000 2.272 413 N HA -0.193 4.547 4.740 0.000 0.000 0.185 413 N C 1.570 177.104 175.510 0.040 0.000 1.014 413 N CA 1.629 54.715 53.050 0.061 0.000 0.870 413 N CB -0.190 38.330 38.487 0.054 0.000 0.975 413 N HN 0.594 nan 8.380 nan 0.000 0.433 414 Q N 0.092 119.940 119.800 0.080 0.000 2.364 414 Q HA -0.002 4.338 4.340 0.000 0.000 0.207 414 Q C 2.130 178.056 176.000 -0.122 0.000 0.970 414 Q CA 0.845 56.665 55.803 0.028 0.000 0.888 414 Q CB -0.216 28.572 28.738 0.083 0.000 0.951 414 Q HN 0.377 nan 8.270 nan 0.000 0.469 415 G N 2.536 111.210 108.800 -0.210 0.000 2.440 415 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 415 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 415 G C 1.359 176.011 174.900 -0.413 0.000 1.154 415 G CA 0.439 45.087 45.100 -0.753 0.000 0.767 415 G HN 0.218 nan 8.290 nan 0.000 0.552 416 K N 0.027 120.303 120.400 -0.206 0.000 2.362 416 K HA -0.119 4.201 4.320 0.000 0.000 0.202 416 K C 2.408 178.942 176.600 -0.109 0.000 1.045 416 K CA 0.915 57.126 56.287 -0.127 0.000 0.936 416 K CB -0.582 31.882 32.500 -0.061 0.000 0.747 416 K HN 0.372 nan 8.250 nan 0.000 0.467 417 C N 0.993 120.218 119.300 -0.124 0.000 2.413 417 C HA -0.053 4.407 4.460 0.000 0.000 0.276 417 C C 1.507 176.444 174.990 -0.090 0.000 1.248 417 C CA 0.139 59.106 59.018 -0.086 0.000 1.742 417 C CB -0.293 27.392 27.740 -0.093 0.000 2.017 417 C HN 0.096 nan 8.230 nan 0.000 0.481 418 V N 1.224 121.058 119.914 -0.135 0.000 2.472 418 V HA 0.209 4.329 4.120 0.000 0.000 0.290 418 V C 0.172 176.243 176.094 -0.039 0.000 1.037 418 V CA -0.502 61.754 62.300 -0.073 0.000 0.908 418 V CB 1.304 33.090 31.823 -0.061 0.000 0.985 418 V HN 0.364 nan 8.190 nan 0.000 0.454 419 E N 2.610 122.818 120.200 0.013 0.000 2.529 419 E HA 0.160 4.510 4.350 0.000 0.000 0.259 419 E C 1.335 177.997 176.600 0.103 0.000 0.966 419 E CA 1.031 57.449 56.400 0.030 0.000 0.937 419 E CB 0.412 30.122 29.700 0.016 0.000 0.923 419 E HN 1.080 nan 8.360 nan 0.000 0.468 420 G N 4.382 113.212 108.800 0.050 0.000 2.205 420 G HA2 -0.315 3.645 3.960 0.000 0.000 0.269 420 G HA3 -0.315 3.645 3.960 0.000 0.000 0.269 420 G C 0.856 175.720 174.900 -0.060 0.000 0.977 420 G CA 0.686 45.823 45.100 0.062 0.000 0.652 420 G HN 0.542 nan 8.290 nan 0.000 0.539 421 M N -0.029 119.457 119.600 -0.189 0.000 2.388 421 M HA 0.011 4.491 4.480 0.000 0.000 0.265 421 M C 2.765 178.840 176.300 -0.375 0.000 1.088 421 M CA 1.621 56.676 55.300 -0.408 0.000 1.134 421 M CB -0.367 31.910 32.600 -0.538 0.000 1.384 421 M HN 0.300 nan 8.290 nan 0.000 0.447 422 V N 0.042 119.792 119.914 -0.274 0.000 2.332 422 V HA -0.250 3.870 4.120 0.000 0.000 0.248 422 V C 1.885 177.971 176.094 -0.013 0.000 1.055 422 V CA 1.873 64.080 62.300 -0.154 0.000 1.038 422 V CB -1.293 30.481 31.823 -0.081 0.000 0.651 422 V HN 0.364 nan 8.190 nan 0.000 0.450 423 E N 0.705 120.894 120.200 -0.018 0.000 2.077 423 E HA -0.099 4.251 4.350 0.000 0.000 0.193 423 E C 2.065 178.697 176.600 0.053 0.000 0.989 423 E CA 1.412 57.828 56.400 0.027 0.000 0.800 423 E CB -0.445 29.270 29.700 0.024 0.000 0.746 423 E HN 0.593 nan 8.360 nan 0.000 0.452 424 I N 0.018 120.602 120.570 0.024 0.000 2.179 424 I HA -0.240 3.930 4.170 0.000 0.000 0.242 424 I C 1.758 177.991 176.117 0.193 0.000 1.088 424 I CA 0.824 62.157 61.300 0.056 0.000 1.357 424 I CB -0.224 37.764 38.000 -0.021 0.000 1.051 424 I HN 0.049 nan 8.210 nan 0.000 0.409 425 F N 1.401 121.321 119.950 -0.050 0.000 2.161 425 F HA -0.255 4.272 4.527 0.000 0.000 0.300 425 F C 2.322 178.109 175.800 -0.023 0.000 1.089 425 F CA 1.328 59.313 58.000 -0.025 0.000 1.282 425 F CB -0.943 38.052 39.000 -0.009 0.000 1.010 425 F HN 0.146 nan 8.300 nan 0.000 0.485 426 D N -0.394 120.117 120.400 0.184 0.000 2.097 426 D HA -0.186 4.454 4.640 0.000 0.000 0.195 426 D C 2.489 178.837 176.300 0.080 0.000 0.989 426 D CA 1.256 55.317 54.000 0.102 0.000 0.827 426 D CB -0.385 40.464 40.800 0.082 0.000 0.966 426 D HN 0.224 nan 8.370 nan 0.000 0.456 427 M N -0.063 119.594 119.600 0.096 0.000 2.117 427 M HA -0.127 4.353 4.480 0.000 0.000 0.262 427 M C 2.318 178.652 176.300 0.057 0.000 1.065 427 M CA 0.994 56.377 55.300 0.138 0.000 1.114 427 M CB -0.210 32.440 32.600 0.083 0.000 1.361 427 M HN 0.008 nan 8.290 nan 0.000 0.408 428 L N -0.059 121.148 121.223 -0.026 0.000 2.017 428 L HA -0.230 4.110 4.340 0.000 0.000 0.208 428 L C 2.368 179.170 176.870 -0.114 0.000 1.073 428 L CA 1.208 55.981 54.840 -0.112 0.000 0.745 428 L CB -0.675 41.274 42.059 -0.183 0.000 0.894 428 L HN 0.313 nan 8.230 nan 0.000 0.432 429 L N -0.418 120.756 121.223 -0.082 0.000 2.012 429 L HA -0.228 4.112 4.340 0.000 0.000 0.210 429 L C 2.909 179.743 176.870 -0.060 0.000 1.073 429 L CA 1.296 56.089 54.840 -0.078 0.000 0.748 429 L CB -0.798 41.236 42.059 -0.042 0.000 0.891 429 L HN 0.253 nan 8.230 nan 0.000 0.431 430 A N -0.409 122.397 122.820 -0.024 0.000 1.917 430 A HA -0.237 4.083 4.320 0.000 0.000 0.219 430 A C 2.357 179.898 177.584 -0.071 0.000 1.182 430 A CA 2.533 54.552 52.037 -0.031 0.000 0.633 430 A CB -0.987 18.013 19.000 -0.000 0.000 0.819 430 A HN 0.452 nan 8.150 nan 0.000 0.448 431 T N -0.838 113.670 114.554 -0.076 0.000 2.777 431 T HA -0.111 4.239 4.350 0.000 0.000 0.266 431 T C 2.249 176.733 174.700 -0.360 0.000 1.040 431 T CA 1.523 63.484 62.100 -0.232 0.000 1.141 431 T CB -0.374 68.338 68.868 -0.262 0.000 0.868 431 T HN 0.530 nan 8.240 nan 0.000 0.444 432 S N 0.805 116.373 115.700 -0.220 0.000 2.370 432 S HA -0.166 4.304 4.470 0.000 0.000 0.226 432 S C 2.375 176.940 174.600 -0.059 0.000 1.033 432 S CA 1.825 59.943 58.200 -0.137 0.000 1.011 432 S CB -0.639 62.486 63.200 -0.125 0.000 0.852 432 S HN 0.422 nan 8.310 nan 0.000 0.457 433 S N 0.604 116.265 115.700 -0.065 0.000 2.356 433 S HA -0.112 4.358 4.470 0.000 0.000 0.223 433 S C 2.019 176.618 174.600 -0.002 0.000 1.032 433 S CA 1.687 59.870 58.200 -0.029 0.000 1.005 433 S CB -0.459 62.718 63.200 -0.038 0.000 0.867 433 S HN 0.649 nan 8.310 nan 0.000 0.449 434 R N -0.499 119.980 120.500 -0.034 0.000 2.096 434 R HA -0.047 4.293 4.340 0.000 0.000 0.235 434 R C 1.833 178.226 176.300 0.156 0.000 1.127 434 R CA 1.730 57.838 56.100 0.014 0.000 0.968 434 R CB -0.508 29.768 30.300 -0.040 0.000 0.861 434 R HN 0.376 nan 8.270 nan 0.000 0.440 435 F N 0.877 120.849 119.950 0.036 0.000 2.171 435 F HA -0.021 4.506 4.527 0.000 0.000 0.300 435 F C 2.434 178.255 175.800 0.034 0.000 1.090 435 F CA 1.066 59.102 58.000 0.061 0.000 1.293 435 F CB -0.745 38.311 39.000 0.094 0.000 1.013 435 F HN 0.082 nan 8.300 nan 0.000 0.486 436 R N -0.159 120.452 120.500 0.184 0.000 2.073 436 R HA -0.171 4.169 4.340 0.000 0.000 0.234 436 R C 2.311 178.651 176.300 0.067 0.000 1.134 436 R CA 1.476 57.622 56.100 0.078 0.000 0.952 436 R CB -0.232 30.083 30.300 0.026 0.000 0.850 436 R HN 0.193 nan 8.270 nan 0.000 0.433 437 M N -0.267 119.373 119.600 0.067 0.000 2.108 437 M HA -0.213 4.267 4.480 0.000 0.000 0.261 437 M C 2.111 178.448 176.300 0.061 0.000 1.066 437 M CA 1.738 57.067 55.300 0.050 0.000 1.107 437 M CB -0.124 32.500 32.600 0.040 0.000 1.356 437 M HN 0.236 nan 8.290 nan 0.000 0.406 438 M N -0.873 118.784 119.600 0.096 0.000 2.595 438 M HA 0.006 4.486 4.480 0.000 0.000 0.248 438 M C 0.280 176.622 176.300 0.071 0.000 1.119 438 M CA 0.291 55.643 55.300 0.088 0.000 1.079 438 M CB -0.648 32.030 32.600 0.131 0.000 1.472 438 M HN 0.410 nan 8.290 nan 0.000 0.501 439 N N 2.330 121.073 118.700 0.073 0.000 2.671 439 N HA -0.174 4.567 4.740 0.000 0.000 0.261 439 N C -0.787 174.761 175.510 0.063 0.000 1.053 439 N CA -0.298 52.785 53.050 0.056 0.000 0.732 439 N CB -0.408 38.099 38.487 0.033 0.000 0.887 439 N HN 0.229 nan 8.380 nan 0.000 0.546 440 L N 1.841 123.113 121.223 0.082 0.000 2.462 440 L HA 0.144 4.484 4.340 0.000 0.000 0.272 440 L C 0.347 177.316 176.870 0.165 0.000 1.166 440 L CA 0.494 55.366 54.840 0.053 0.000 0.880 440 L CB 0.997 42.992 42.059 -0.107 0.000 1.142 440 L HN 0.227 nan 8.230 nan 0.000 0.473 441 Q N 3.297 123.148 119.800 0.085 0.000 2.260 441 Q HA 0.293 4.634 4.340 0.000 0.000 0.238 441 Q C 1.043 177.073 176.000 0.051 0.000 0.948 441 Q CA 0.480 56.351 55.803 0.114 0.000 0.895 441 Q CB 1.228 29.990 28.738 0.041 0.000 1.218 441 Q HN 0.879 nan 8.270 nan 0.000 0.470 442 G N 1.216 110.087 108.800 0.118 0.000 2.422 442 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 442 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 442 G C 0.877 175.716 174.900 -0.101 0.000 1.146 442 G CA 0.637 45.695 45.100 -0.070 0.000 0.769 442 G HN 0.506 nan 8.290 nan 0.000 0.547 443 E N 0.854 121.033 120.200 -0.035 0.000 2.110 443 E HA -0.026 4.324 4.350 0.000 0.000 0.193 443 E C 2.323 178.874 176.600 -0.083 0.000 0.988 443 E CA 1.015 57.390 56.400 -0.042 0.000 0.804 443 E CB -0.223 29.474 29.700 -0.006 0.000 0.745 443 E HN 0.597 nan 8.360 nan 0.000 0.458 444 E N -0.247 119.900 120.200 -0.088 0.000 2.047 444 E HA -0.154 4.196 4.350 0.000 0.000 0.191 444 E C 1.773 178.265 176.600 -0.180 0.000 0.987 444 E CA 0.814 57.151 56.400 -0.106 0.000 0.799 444 E CB -0.263 29.384 29.700 -0.088 0.000 0.752 444 E HN 0.216 nan 8.360 nan 0.000 0.449 445 F N 1.606 121.272 119.950 -0.473 0.000 2.043 445 F HA -0.283 4.244 4.527 0.000 0.000 0.297 445 F C 2.197 177.732 175.800 -0.440 0.000 1.118 445 F CA 1.285 58.881 58.000 -0.674 0.000 1.202 445 F CB -0.813 37.334 39.000 -1.422 0.000 0.965 445 F HN -0.184 nan 8.300 nan 0.000 0.482 446 V N -0.448 119.069 119.914 -0.660 0.000 2.453 446 V HA -0.376 3.744 4.120 0.000 0.000 0.252 446 V C 2.678 178.585 176.094 -0.312 0.000 1.068 446 V CA 2.052 64.026 62.300 -0.542 0.000 1.070 446 V CB -0.874 30.796 31.823 -0.255 0.000 0.664 446 V HN 0.702 nan 8.190 nan 0.000 0.461 447 C N -0.965 118.205 119.300 -0.216 0.000 2.466 447 C HA -0.045 4.415 4.460 0.000 0.000 0.278 447 C C 2.525 177.449 174.990 -0.111 0.000 1.288 447 C CA 0.685 59.632 59.018 -0.117 0.000 1.722 447 C CB -0.911 26.785 27.740 -0.073 0.000 2.017 447 C HN 0.532 nan 8.230 nan 0.000 0.488 448 L N 0.678 121.810 121.223 -0.152 0.000 2.017 448 L HA -0.192 4.148 4.340 0.000 0.000 0.208 448 L C 2.758 179.573 176.870 -0.093 0.000 1.073 448 L CA 1.537 56.324 54.840 -0.088 0.000 0.745 448 L CB -0.734 41.288 42.059 -0.063 0.000 0.894 448 L HN 0.370 nan 8.230 nan 0.000 0.432 449 K N -0.094 120.161 120.400 -0.243 0.000 2.074 449 K HA -0.186 4.134 4.320 0.000 0.000 0.209 449 K C 2.183 178.814 176.600 0.051 0.000 1.048 449 K CA 1.949 58.111 56.287 -0.208 0.000 0.926 449 K CB 0.004 32.158 32.500 -0.576 0.000 0.713 449 K HN 0.242 nan 8.250 nan 0.000 0.444 450 S N 1.075 116.822 115.700 0.079 0.000 2.383 450 S HA -0.053 4.417 4.470 0.000 0.000 0.227 450 S C 1.947 176.584 174.600 0.061 0.000 1.026 450 S CA 0.850 59.114 58.200 0.106 0.000 0.981 450 S CB -0.147 63.065 63.200 0.019 0.000 0.818 450 S HN 0.263 nan 8.310 nan 0.000 0.472 451 I N 1.663 122.254 120.570 0.035 0.000 2.163 451 I HA -0.204 3.966 4.170 0.000 0.000 0.243 451 I C 2.108 178.264 176.117 0.065 0.000 1.085 451 I CA 1.320 62.645 61.300 0.043 0.000 1.347 451 I CB -0.487 37.535 38.000 0.037 0.000 1.044 451 I HN 0.267 nan 8.210 nan 0.000 0.408 452 I N 0.390 121.001 120.570 0.068 0.000 2.163 452 I HA -0.320 3.851 4.170 0.000 0.000 0.243 452 I C 2.635 178.818 176.117 0.110 0.000 1.085 452 I CA 1.347 62.696 61.300 0.081 0.000 1.347 452 I CB -0.416 37.622 38.000 0.064 0.000 1.044 452 I HN 0.277 nan 8.210 nan 0.000 0.408 453 L N 0.845 122.157 121.223 0.150 0.000 2.042 453 L HA -0.184 4.157 4.340 0.000 0.000 0.210 453 L C 2.215 179.178 176.870 0.154 0.000 1.076 453 L CA 1.919 56.865 54.840 0.176 0.000 0.749 453 L CB -0.426 41.733 42.059 0.168 0.000 0.893 453 L HN 0.132 nan 8.230 nan 0.000 0.432 454 L N -0.492 120.800 121.223 0.116 0.000 2.209 454 L HA -0.058 4.282 4.340 0.000 0.000 0.207 454 L C 2.267 179.159 176.870 0.037 0.000 1.094 454 L CA 1.142 56.040 54.840 0.097 0.000 0.790 454 L CB -0.520 41.574 42.059 0.058 0.000 0.932 454 L HN 0.497 nan 8.230 nan 0.000 0.447 455 N N -0.908 117.823 118.700 0.051 0.000 2.392 455 N HA -0.067 4.673 4.740 0.000 0.000 0.177 455 N C 1.622 177.179 175.510 0.079 0.000 1.066 455 N CA 0.448 53.530 53.050 0.053 0.000 0.895 455 N CB 0.427 38.976 38.487 0.103 0.000 0.988 455 N HN 0.104 nan 8.380 nan 0.000 0.457 456 S N -0.181 115.566 115.700 0.078 0.000 2.345 456 S HA -0.024 4.446 4.470 0.000 0.000 0.220 456 S C 1.631 176.264 174.600 0.056 0.000 1.031 456 S CA 1.355 59.607 58.200 0.087 0.000 0.996 456 S CB -0.412 62.842 63.200 0.089 0.000 0.882 456 S HN 0.569 nan 8.310 nan 0.000 0.445 457 G N 0.262 109.054 108.800 -0.015 0.000 3.233 457 G HA2 0.145 4.105 3.960 0.000 0.000 0.227 457 G HA3 0.145 4.105 3.960 0.000 0.000 0.227 457 G C 1.058 175.687 174.900 -0.452 0.000 1.175 457 G CA -0.091 44.931 45.100 -0.131 0.000 0.781 457 G HN 0.352 nan 8.290 nan 0.000 0.542 458 V N 0.078 119.731 119.914 -0.435 0.000 2.515 458 V HA -0.090 4.030 4.120 0.000 0.000 0.250 458 V C 1.737 177.366 176.094 -0.774 0.000 1.058 458 V CA 1.218 63.050 62.300 -0.778 0.000 1.064 458 V CB -0.397 31.049 31.823 -0.629 0.000 0.675 458 V HN 0.531 nan 8.190 nan 0.000 0.461 459 Y N 0.816 120.974 120.300 -0.236 0.000 2.470 459 Y HA 0.208 4.758 4.550 0.000 0.000 0.302 459 Y C 1.076 176.894 175.900 -0.135 0.000 1.194 459 Y CA 0.579 58.603 58.100 -0.125 0.000 1.271 459 Y CB -0.361 38.066 38.460 -0.054 0.000 1.092 459 Y HN 0.355 nan 8.280 nan 0.000 0.513 460 T N -2.580 111.874 114.554 -0.166 0.000 3.884 460 T HA 0.215 4.565 4.350 0.000 0.000 0.284 460 T C -0.190 174.429 174.700 -0.135 0.000 0.961 460 T CA -0.418 61.615 62.100 -0.112 0.000 1.071 460 T CB -0.587 68.228 68.868 -0.088 0.000 1.121 460 T HN -0.159 nan 8.240 nan 0.000 0.496 466 L N 2.180 123.394 121.223 -0.016 0.000 2.127 466 L HA 0.363 4.703 4.340 0.000 0.000 0.211 466 L C 2.560 179.411 176.870 -0.031 0.000 1.089 466 L CA 3.143 57.973 54.840 -0.017 0.000 0.757 466 L CB -1.897 40.152 42.059 -0.016 0.000 0.899 466 L HN 0.634 nan 8.230 nan 0.000 0.434 467 K N -0.877 119.493 120.400 -0.049 0.000 2.155 467 K HA -0.115 4.205 4.320 0.000 0.000 0.203 467 K C 2.525 179.064 176.600 -0.103 0.000 1.052 467 K CA 1.282 57.523 56.287 -0.077 0.000 0.948 467 K CB 0.018 32.464 32.500 -0.090 0.000 0.728 467 K HN 0.607 nan 8.250 nan 0.000 0.448 468 S N 0.716 116.365 115.700 -0.084 0.000 2.383 468 S HA -0.132 4.338 4.470 0.000 0.000 0.227 468 S C 2.293 176.888 174.600 -0.008 0.000 1.026 468 S CA 1.342 59.496 58.200 -0.076 0.000 0.981 468 S CB -0.469 62.733 63.200 0.004 0.000 0.818 468 S HN 0.396 nan 8.310 nan 0.000 0.472 469 L N 1.974 123.199 121.223 0.004 0.000 2.141 469 L HA 0.096 4.436 4.340 0.000 0.000 0.209 469 L C 2.322 179.206 176.870 0.023 0.000 1.094 469 L CA 2.335 57.192 54.840 0.028 0.000 0.763 469 L CB -1.535 40.538 42.059 0.024 0.000 0.908 469 L HN 0.619 nan 8.230 nan 0.000 0.437 470 E N -1.286 118.910 120.200 -0.008 0.000 2.158 470 E HA -0.206 4.144 4.350 0.000 0.000 0.191 470 E C 1.980 178.575 176.600 -0.008 0.000 0.982 470 E CA 0.871 57.266 56.400 -0.009 0.000 0.823 470 E CB -0.115 29.564 29.700 -0.034 0.000 0.766 470 E HN 0.756 nan 8.360 nan 0.000 0.468 471 E N 1.295 121.456 120.200 -0.066 0.000 2.072 471 E HA -0.151 4.199 4.350 0.000 0.000 0.191 471 E C 2.071 178.695 176.600 0.039 0.000 0.985 471 E CA 0.971 57.306 56.400 -0.108 0.000 0.801 471 E CB -0.049 29.396 29.700 -0.424 0.000 0.750 471 E HN 0.319 nan 8.360 nan 0.000 0.452 472 K N 0.678 121.122 120.400 0.074 0.000 2.057 472 K HA -0.145 4.175 4.320 0.000 0.000 0.207 472 K C 1.805 178.401 176.600 -0.007 0.000 1.049 472 K CA 1.372 57.679 56.287 0.033 0.000 0.931 472 K CB -0.054 32.479 32.500 0.054 0.000 0.714 472 K HN 0.024 nan 8.250 nan 0.000 0.440 473 D N -0.073 120.380 120.400 0.089 0.000 2.097 473 D HA -0.167 4.473 4.640 0.000 0.000 0.195 473 D C 1.853 178.212 176.300 0.098 0.000 0.989 473 D CA 1.242 55.318 54.000 0.128 0.000 0.827 473 D CB -0.463 40.400 40.800 0.104 0.000 0.966 473 D HN 0.266 nan 8.370 nan 0.000 0.456 474 H N 0.821 119.890 119.070 -0.001 0.000 2.289 474 H HA -0.091 4.465 4.556 0.000 0.000 0.296 474 H C 2.135 177.457 175.328 -0.010 0.000 1.091 474 H CA 1.569 57.610 56.048 -0.012 0.000 1.274 474 H CB -0.545 29.192 29.762 -0.041 0.000 1.364 474 H HN 0.093 nan 8.280 nan 0.000 0.490 475 I N -0.215 120.269 120.570 -0.143 0.000 2.163 475 I HA -0.350 3.820 4.170 0.000 0.000 0.243 475 I C 2.408 178.411 176.117 -0.191 0.000 1.085 475 I CA 1.574 62.749 61.300 -0.208 0.000 1.347 475 I CB -0.474 37.438 38.000 -0.146 0.000 1.044 475 I HN 0.445 nan 8.210 nan 0.000 0.408 476 H N 0.333 119.370 119.070 -0.055 0.000 2.352 476 H HA -0.170 4.386 4.556 0.000 0.000 0.299 476 H C 2.369 177.664 175.328 -0.056 0.000 1.097 476 H CA 1.461 57.482 56.048 -0.044 0.000 1.311 476 H CB -0.320 29.427 29.762 -0.024 0.000 1.377 476 H HN 0.169 nan 8.280 nan 0.000 0.504 477 R N 0.401 120.922 120.500 0.034 0.000 2.083 477 R HA -0.091 4.249 4.340 0.000 0.000 0.237 477 R C 2.496 178.757 176.300 -0.066 0.000 1.137 477 R CA 1.110 57.201 56.100 -0.016 0.000 0.951 477 R CB -0.611 29.670 30.300 -0.033 0.000 0.851 477 R HN 0.090 nan 8.270 nan 0.000 0.434 478 V N 0.593 120.409 119.914 -0.164 0.000 2.427 478 V HA -0.196 3.925 4.120 0.000 0.000 0.248 478 V C 2.242 178.300 176.094 -0.060 0.000 1.051 478 V CA 1.547 63.763 62.300 -0.141 0.000 1.048 478 V CB -0.461 31.224 31.823 -0.229 0.000 0.666 478 V HN 0.296 nan 8.190 nan 0.000 0.456 479 L N -0.103 121.100 121.223 -0.034 0.000 2.083 479 L HA -0.194 4.146 4.340 0.000 0.000 0.209 479 L C 2.350 179.235 176.870 0.025 0.000 1.083 479 L CA 1.513 56.362 54.840 0.016 0.000 0.752 479 L CB -0.590 41.508 42.059 0.065 0.000 0.899 479 L HN 0.374 nan 8.230 nan 0.000 0.433 480 D N -0.347 120.066 120.400 0.022 0.000 2.149 480 D HA -0.176 4.465 4.640 0.000 0.000 0.201 480 D C 2.079 178.386 176.300 0.011 0.000 0.972 480 D CA 0.945 54.958 54.000 0.021 0.000 0.835 480 D CB 0.059 40.870 40.800 0.019 0.000 0.966 480 D HN 0.098 nan 8.370 nan 0.000 0.476 481 K N 0.849 121.247 120.400 -0.003 0.000 2.026 481 K HA -0.069 4.251 4.320 0.000 0.000 0.208 481 K C 2.077 178.675 176.600 -0.004 0.000 1.048 481 K CA 0.795 57.077 56.287 -0.009 0.000 0.929 481 K CB -0.341 32.146 32.500 -0.021 0.000 0.713 481 K HN 0.054 nan 8.250 nan 0.000 0.439 482 I N 0.271 120.838 120.570 -0.004 0.000 2.286 482 I HA -0.273 3.897 4.170 0.000 0.000 0.248 482 I C 1.991 178.116 176.117 0.015 0.000 1.115 482 I CA 1.397 62.697 61.300 0.000 0.000 1.392 482 I CB -0.405 37.593 38.000 -0.004 0.000 1.065 482 I HN 0.211 nan 8.210 nan 0.000 0.418 483 T N 0.184 114.752 114.554 0.023 0.000 2.684 483 T HA -0.196 4.154 4.350 0.000 0.000 0.267 483 T C 1.539 176.265 174.700 0.043 0.000 1.036 483 T CA 1.736 63.857 62.100 0.036 0.000 1.148 483 T CB -0.340 68.552 68.868 0.040 0.000 0.863 483 T HN 0.323 nan 8.240 nan 0.000 0.436 484 D N 0.954 121.377 120.400 0.038 0.000 2.123 484 D HA -0.083 4.558 4.640 0.000 0.000 0.196 484 D C 2.328 178.667 176.300 0.065 0.000 0.992 484 D CA 1.325 55.353 54.000 0.047 0.000 0.833 484 D CB -0.736 40.079 40.800 0.025 0.000 0.954 484 D HN 0.349 nan 8.370 nan 0.000 0.455 485 T N 1.213 115.793 114.554 0.044 0.000 2.759 485 T HA -0.101 4.250 4.350 0.000 0.000 0.269 485 T C 2.214 176.973 174.700 0.099 0.000 1.042 485 T CA 0.479 62.618 62.100 0.065 0.000 1.140 485 T CB -0.278 68.604 68.868 0.023 0.000 0.864 485 T HN 0.132 nan 8.240 nan 0.000 0.455 486 L N 0.381 121.639 121.223 0.058 0.000 1.994 486 L HA -0.088 4.252 4.340 0.000 0.000 0.208 486 L C 2.535 179.433 176.870 0.046 0.000 1.071 486 L CA 1.116 55.981 54.840 0.041 0.000 0.745 486 L CB -0.446 41.631 42.059 0.029 0.000 0.892 486 L HN 0.243 nan 8.230 nan 0.000 0.431 487 I N -0.603 120.004 120.570 0.061 0.000 2.208 487 I HA -0.350 3.820 4.170 0.000 0.000 0.245 487 I C 2.512 178.655 176.117 0.043 0.000 1.097 487 I CA 1.705 63.034 61.300 0.048 0.000 1.363 487 I CB -1.299 36.742 38.000 0.069 0.000 1.051 487 I HN 0.417 nan 8.210 nan 0.000 0.413 488 H N 1.455 120.525 119.070 0.001 0.000 2.289 488 H HA -0.193 4.364 4.556 0.000 0.000 0.296 488 H C 2.263 177.588 175.328 -0.006 0.000 1.091 488 H CA 1.997 58.044 56.048 -0.002 0.000 1.274 488 H CB -0.410 29.352 29.762 -0.000 0.000 1.364 488 H HN 0.197 nan 8.280 nan 0.000 0.490 489 L N -0.646 120.526 121.223 -0.086 0.000 2.013 489 L HA -0.256 4.084 4.340 0.000 0.000 0.212 489 L C 2.820 179.608 176.870 -0.137 0.000 1.073 489 L CA 1.938 56.701 54.840 -0.129 0.000 0.753 489 L CB -0.404 41.647 42.059 -0.013 0.000 0.890 489 L HN 0.414 nan 8.230 nan 0.000 0.432 490 M N -1.175 118.374 119.600 -0.085 0.000 2.117 490 M HA -0.205 4.275 4.480 0.000 0.000 0.262 490 M C 2.413 178.657 176.300 -0.093 0.000 1.065 490 M CA 1.901 57.158 55.300 -0.073 0.000 1.114 490 M CB -0.339 32.229 32.600 -0.052 0.000 1.361 490 M HN 0.343 nan 8.290 nan 0.000 0.408 491 A N 0.764 123.516 122.820 -0.113 0.000 1.877 491 A HA -0.181 4.139 4.320 0.000 0.000 0.216 491 A C 2.331 179.838 177.584 -0.128 0.000 1.186 491 A CA 2.505 54.478 52.037 -0.106 0.000 0.620 491 A CB -1.205 17.742 19.000 -0.088 0.000 0.822 491 A HN 0.455 nan 8.150 nan 0.000 0.443 492 K N -0.543 119.732 120.400 -0.209 0.000 2.218 492 K HA 0.137 4.457 4.320 0.000 0.000 0.205 492 K C 1.997 178.532 176.600 -0.108 0.000 1.046 492 K CA 1.981 58.156 56.287 -0.186 0.000 0.933 492 K CB -1.274 31.061 32.500 -0.275 0.000 0.728 492 K HN 1.052 nan 8.250 nan 0.000 0.454 493 A N -0.382 122.383 122.820 -0.091 0.000 2.251 493 A HA 0.475 4.795 4.320 0.000 0.000 0.209 493 A C 1.661 179.216 177.584 -0.048 0.000 1.187 493 A CA 0.826 52.829 52.037 -0.056 0.000 0.823 493 A CB -0.848 18.126 19.000 -0.044 0.000 0.846 493 A HN 1.670 nan 8.150 nan 0.000 0.486 494 G N -0.060 108.706 108.800 -0.056 0.000 2.351 494 G HA2 -0.185 3.775 3.960 0.000 0.000 0.297 494 G HA3 -0.185 3.775 3.960 0.000 0.000 0.297 494 G C -0.255 174.619 174.900 -0.043 0.000 1.054 494 G CA 0.344 45.416 45.100 -0.046 0.000 1.123 494 G HN 0.497 nan 8.290 nan 0.000 0.512 495 L N 0.424 121.615 121.223 -0.053 0.000 2.334 495 L HA 0.513 4.853 4.340 0.000 0.000 0.275 495 L C 1.351 178.184 176.870 -0.061 0.000 1.036 495 L CA -1.067 53.742 54.840 -0.051 0.000 0.807 495 L CB 1.316 43.342 42.059 -0.054 0.000 1.231 495 L HN 0.229 nan 8.230 nan 0.000 0.438 496 T N 1.451 115.973 114.554 -0.054 0.000 2.716 496 T HA -0.061 4.289 4.350 0.000 0.000 0.335 496 T C 1.413 176.052 174.700 -0.102 0.000 1.081 496 T CA -0.201 61.864 62.100 -0.058 0.000 1.073 496 T CB 0.659 69.502 68.868 -0.042 0.000 0.993 496 T HN 0.474 nan 8.240 nan 0.000 0.547 497 L N 0.825 121.984 121.223 -0.107 0.000 2.131 497 L HA -0.153 4.187 4.340 0.000 0.000 0.210 497 L C 2.721 179.405 176.870 -0.311 0.000 1.092 497 L CA 1.800 56.522 54.840 -0.196 0.000 0.759 497 L CB -0.484 41.531 42.059 -0.074 0.000 0.903 497 L HN 0.804 nan 8.230 nan 0.000 0.435 498 Q N -0.670 119.060 119.800 -0.117 0.000 2.137 498 Q HA -0.199 4.141 4.340 0.000 0.000 0.198 498 Q C 1.998 177.960 176.000 -0.064 0.000 0.960 498 Q CA 1.043 56.822 55.803 -0.039 0.000 0.847 498 Q CB 0.046 28.795 28.738 0.019 0.000 0.915 498 Q HN 0.558 nan 8.270 nan 0.000 0.448 499 Q N 0.112 119.868 119.800 -0.072 0.000 2.170 499 Q HA -0.200 4.140 4.340 0.000 0.000 0.203 499 Q C 2.095 178.049 176.000 -0.077 0.000 0.976 499 Q CA 1.377 57.149 55.803 -0.051 0.000 0.858 499 Q CB -0.059 28.653 28.738 -0.043 0.000 0.907 499 Q HN 0.517 nan 8.270 nan 0.000 0.433 500 Q N -0.018 119.684 119.800 -0.163 0.000 1.993 500 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 500 Q C 2.058 177.974 176.000 -0.140 0.000 0.984 500 Q CA 1.406 57.099 55.803 -0.184 0.000 0.837 500 Q CB -0.089 28.476 28.738 -0.289 0.000 0.902 500 Q HN 0.569 nan 8.270 nan 0.000 0.423 501 H N 0.430 119.507 119.070 0.011 0.000 2.421 501 H HA -0.097 4.459 4.556 0.000 0.000 0.298 501 H C 1.974 177.311 175.328 0.015 0.000 1.087 501 H CA 1.218 57.274 56.048 0.013 0.000 1.330 501 H CB -0.067 29.702 29.762 0.012 0.000 1.388 501 H HN 0.421 nan 8.280 nan 0.000 0.526 502 Q N 0.572 120.425 119.800 0.090 0.000 2.046 502 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 502 Q C 2.508 178.538 176.000 0.051 0.000 0.975 502 Q CA 0.710 56.551 55.803 0.063 0.000 0.836 502 Q CB -0.031 28.731 28.738 0.040 0.000 0.896 502 Q HN 0.321 nan 8.270 nan 0.000 0.428 503 R N 0.569 121.089 120.500 0.034 0.000 2.083 503 R HA -0.200 4.140 4.340 0.000 0.000 0.237 503 R C 2.305 178.635 176.300 0.049 0.000 1.137 503 R CA 1.135 57.256 56.100 0.035 0.000 0.951 503 R CB -0.338 29.972 30.300 0.016 0.000 0.851 503 R HN 0.167 nan 8.270 nan 0.000 0.434 504 L N 0.582 121.838 121.223 0.054 0.000 1.956 504 L HA -0.200 4.140 4.340 0.000 0.000 0.216 504 L C 2.290 179.200 176.870 0.068 0.000 1.073 504 L CA 2.433 57.312 54.840 0.065 0.000 0.762 504 L CB -1.004 41.109 42.059 0.089 0.000 0.889 504 L HN 0.284 nan 8.230 nan 0.000 0.433 505 A N -1.429 121.433 122.820 0.071 0.000 1.908 505 A HA -0.262 4.058 4.320 0.000 0.000 0.218 505 A C 2.155 179.775 177.584 0.061 0.000 1.181 505 A CA 1.819 53.893 52.037 0.061 0.000 0.627 505 A CB -0.652 18.382 19.000 0.056 0.000 0.818 505 A HN 0.665 nan 8.150 nan 0.000 0.445 506 Q N -0.343 119.494 119.800 0.062 0.000 2.096 506 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 506 Q C 2.246 178.304 176.000 0.096 0.000 0.982 506 Q CA 1.482 57.327 55.803 0.069 0.000 0.850 506 Q CB -0.480 28.297 28.738 0.067 0.000 0.901 506 Q HN 0.748 nan 8.270 nan 0.000 0.422 507 L N 0.096 121.378 121.223 0.099 0.000 1.994 507 L HA -0.184 4.157 4.340 0.000 0.000 0.208 507 L C 2.477 179.423 176.870 0.126 0.000 1.071 507 L CA 0.927 55.842 54.840 0.126 0.000 0.745 507 L CB -0.566 41.542 42.059 0.082 0.000 0.892 507 L HN 0.187 nan 8.230 nan 0.000 0.431 508 L N -0.502 120.777 121.223 0.092 0.000 2.131 508 L HA -0.210 4.130 4.340 0.000 0.000 0.210 508 L C 2.450 179.371 176.870 0.085 0.000 1.092 508 L CA 0.932 55.823 54.840 0.086 0.000 0.759 508 L CB -0.429 41.671 42.059 0.069 0.000 0.903 508 L HN 0.299 nan 8.230 nan 0.000 0.435 509 L N -0.552 120.718 121.223 0.077 0.000 2.275 509 L HA -0.181 4.159 4.340 0.000 0.000 0.215 509 L C 2.387 179.304 176.870 0.079 0.000 1.119 509 L CA 0.944 55.822 54.840 0.063 0.000 0.790 509 L CB -0.267 41.818 42.059 0.042 0.000 0.919 509 L HN 0.221 nan 8.230 nan 0.000 0.443 510 I N -0.335 120.302 120.570 0.111 0.000 2.394 510 I HA -0.291 3.879 4.170 0.000 0.000 0.251 510 I C 2.302 178.499 176.117 0.134 0.000 1.136 510 I CA 1.057 62.433 61.300 0.126 0.000 1.425 510 I CB -0.124 37.988 38.000 0.187 0.000 1.079 510 I HN 0.195 nan 8.210 nan 0.000 0.425 511 L N -0.644 120.656 121.223 0.129 0.000 2.081 511 L HA -0.275 4.065 4.340 0.000 0.000 0.212 511 L C 2.646 179.570 176.870 0.090 0.000 1.080 511 L CA 1.235 56.139 54.840 0.107 0.000 0.754 511 L CB -0.797 41.319 42.059 0.096 0.000 0.893 511 L HN 0.227 nan 8.230 nan 0.000 0.433 512 S N -1.353 114.401 115.700 0.091 0.000 2.359 512 S HA -0.256 4.214 4.470 0.000 0.000 0.224 512 S C 2.015 176.697 174.600 0.137 0.000 1.035 512 S CA 1.204 59.458 58.200 0.089 0.000 1.018 512 S CB -0.340 62.902 63.200 0.069 0.000 0.876 512 S HN 0.517 nan 8.310 nan 0.000 0.448 513 H N 0.046 119.132 119.070 0.027 0.000 2.353 513 H HA -0.028 4.528 4.556 0.000 0.000 0.300 513 H C 2.130 177.489 175.328 0.052 0.000 1.090 513 H CA 1.675 57.744 56.048 0.035 0.000 1.327 513 H CB -0.149 29.602 29.762 -0.017 0.000 1.383 513 H HN 0.381 nan 8.280 nan 0.000 0.508 514 I N 0.385 120.953 120.570 -0.003 0.000 2.226 514 I HA -0.267 3.903 4.170 0.000 0.000 0.245 514 I C 2.838 178.915 176.117 -0.066 0.000 1.100 514 I CA 1.060 62.313 61.300 -0.079 0.000 1.374 514 I CB -0.197 37.799 38.000 -0.008 0.000 1.057 514 I HN 0.131 nan 8.210 nan 0.000 0.413 515 R N 0.484 120.983 120.500 -0.002 0.000 2.080 515 R HA -0.265 4.076 4.340 0.000 0.000 0.236 515 R C 2.337 178.622 176.300 -0.024 0.000 1.137 515 R CA 2.010 58.107 56.100 -0.005 0.000 0.943 515 R CB -0.906 29.415 30.300 0.034 0.000 0.846 515 R HN 0.426 nan 8.270 nan 0.000 0.431 516 H N -0.510 118.524 119.070 -0.060 0.000 2.289 516 H HA -0.134 4.422 4.556 0.000 0.000 0.296 516 H C 2.017 177.278 175.328 -0.111 0.000 1.091 516 H CA 2.754 58.767 56.048 -0.057 0.000 1.274 516 H CB -0.229 29.536 29.762 0.004 0.000 1.364 516 H HN 0.197 nan 8.280 nan 0.000 0.490 517 M N -0.767 118.699 119.600 -0.223 0.000 2.080 517 M HA -0.229 4.251 4.480 0.000 0.000 0.260 517 M C 2.681 178.839 176.300 -0.237 0.000 1.068 517 M CA 1.961 57.101 55.300 -0.266 0.000 1.109 517 M CB -0.211 32.207 32.600 -0.303 0.000 1.342 517 M HN 0.433 nan 8.290 nan 0.000 0.405 518 S N 0.368 115.937 115.700 -0.219 0.000 2.382 518 S HA -0.166 4.304 4.470 0.000 0.000 0.228 518 S C 1.606 176.066 174.600 -0.232 0.000 1.027 518 S CA 1.613 59.667 58.200 -0.242 0.000 0.991 518 S CB -0.384 62.671 63.200 -0.241 0.000 0.823 518 S HN 0.472 nan 8.310 nan 0.000 0.469 519 N N 1.758 120.332 118.700 -0.209 0.000 2.084 519 N HA -0.037 4.703 4.740 0.000 0.000 0.190 519 N C 1.756 177.163 175.510 -0.173 0.000 1.030 519 N CA 1.365 54.311 53.050 -0.173 0.000 0.849 519 N CB -0.327 38.060 38.487 -0.167 0.000 1.012 519 N HN 0.528 nan 8.380 nan 0.000 0.423 520 K N 0.300 120.558 120.400 -0.236 0.000 2.097 520 K HA -0.016 4.304 4.320 0.000 0.000 0.206 520 K C 2.087 178.651 176.600 -0.061 0.000 1.049 520 K CA 1.059 57.258 56.287 -0.146 0.000 0.933 520 K CB -0.691 31.702 32.500 -0.179 0.000 0.717 520 K HN 0.218 nan 8.250 nan 0.000 0.442 521 G N 2.288 111.030 108.800 -0.097 0.000 2.446 521 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 521 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 521 G C 1.608 176.519 174.900 0.018 0.000 1.168 521 G CA 0.898 45.971 45.100 -0.045 0.000 0.771 521 G HN 0.113 nan 8.290 nan 0.000 0.551 522 M N 0.382 119.948 119.600 -0.056 0.000 2.132 522 M HA 0.040 4.520 4.480 0.000 0.000 0.263 522 M C 2.266 178.631 176.300 0.108 0.000 1.065 522 M CA 0.864 56.174 55.300 0.017 0.000 1.122 522 M CB -1.134 31.439 32.600 -0.044 0.000 1.365 522 M HN 0.105 nan 8.290 nan 0.000 0.411 523 E N 0.070 120.306 120.200 0.060 0.000 2.070 523 E HA -0.223 4.128 4.350 0.000 0.000 0.197 523 E C 2.065 178.771 176.600 0.175 0.000 1.004 523 E CA 1.285 57.739 56.400 0.091 0.000 0.805 523 E CB -0.708 29.015 29.700 0.039 0.000 0.744 523 E HN 0.577 nan 8.360 nan 0.000 0.451 524 H N 0.364 119.473 119.070 0.065 0.000 2.321 524 H HA -0.113 4.443 4.556 0.000 0.000 0.300 524 H C 2.283 177.664 175.328 0.088 0.000 1.087 524 H CA 1.499 57.585 56.048 0.064 0.000 1.319 524 H CB -0.175 29.604 29.762 0.028 0.000 1.379 524 H HN 0.122 nan 8.280 nan 0.000 0.501 525 L N 0.716 122.063 121.223 0.206 0.000 2.127 525 L HA -0.206 4.134 4.340 0.000 0.000 0.211 525 L C 2.376 179.298 176.870 0.086 0.000 1.089 525 L CA 1.692 56.629 54.840 0.162 0.000 0.757 525 L CB -1.114 41.096 42.059 0.252 0.000 0.899 525 L HN 0.255 nan 8.230 nan 0.000 0.434 526 Y N -0.023 120.290 120.300 0.021 0.000 2.133 526 Y HA -0.239 4.311 4.550 0.000 0.000 0.287 526 Y C 2.789 178.667 175.900 -0.036 0.000 1.134 526 Y CA 1.994 60.103 58.100 0.015 0.000 1.133 526 Y CB -0.503 37.979 38.460 0.036 0.000 0.987 526 Y HN 0.433 nan 8.280 nan 0.000 0.502 527 S N -0.274 115.417 115.700 -0.015 0.000 2.355 527 S HA -0.217 4.253 4.470 0.000 0.000 0.222 527 S C 1.978 176.447 174.600 -0.220 0.000 1.031 527 S CA 1.386 59.509 58.200 -0.130 0.000 0.993 527 S CB -0.625 62.541 63.200 -0.056 0.000 0.859 527 S HN 0.334 nan 8.310 nan 0.000 0.453 528 M N 2.548 121.982 119.600 -0.277 0.000 2.108 528 M HA -0.142 4.338 4.480 0.000 0.000 0.257 528 M C 2.203 178.402 176.300 -0.168 0.000 1.071 528 M CA 2.047 57.208 55.300 -0.231 0.000 1.093 528 M CB -1.279 31.184 32.600 -0.229 0.000 1.345 528 M HN 0.635 nan 8.290 nan 0.000 0.403 529 K N -0.986 119.303 120.400 -0.185 0.000 2.057 529 K HA -0.128 4.193 4.320 0.000 0.000 0.206 529 K C 2.273 178.738 176.600 -0.225 0.000 1.050 529 K CA 1.706 57.882 56.287 -0.186 0.000 0.935 529 K CB -0.617 31.767 32.500 -0.193 0.000 0.715 529 K HN 0.333 nan 8.250 nan 0.000 0.439 530 C N 1.241 120.353 119.300 -0.314 0.000 2.435 530 C HA 0.072 4.532 4.460 0.000 0.000 0.279 530 C C 1.938 176.837 174.990 -0.150 0.000 1.321 530 C CA 0.773 59.639 59.018 -0.253 0.000 1.752 530 C CB -0.680 26.875 27.740 -0.308 0.000 1.959 530 C HN 0.464 nan 8.230 nan 0.000 0.500 531 K N 1.391 121.711 120.400 -0.134 0.000 2.555 531 K HA 0.078 4.398 4.320 0.000 0.000 0.193 531 K C 0.517 177.068 176.600 -0.083 0.000 1.032 531 K CA 0.310 56.541 56.287 -0.094 0.000 1.004 531 K CB -0.566 31.879 32.500 -0.091 0.000 0.804 531 K HN 0.456 nan 8.250 nan 0.000 0.496 532 N N -0.144 118.499 118.700 -0.094 0.000 2.708 532 N HA -0.154 4.587 4.740 0.000 0.000 0.255 532 N C -0.175 175.295 175.510 -0.068 0.000 1.046 532 N CA 0.794 53.797 53.050 -0.080 0.000 0.715 532 N CB -1.350 37.098 38.487 -0.065 0.000 0.895 532 N HN 0.006 nan 8.380 nan 0.000 0.545 533 V N -1.758 118.113 119.914 -0.071 0.000 3.539 533 V HA 0.130 4.250 4.120 0.000 0.000 0.262 533 V C 0.924 176.991 176.094 -0.046 0.000 1.381 533 V CA 0.289 62.557 62.300 -0.053 0.000 1.060 533 V CB 1.138 32.928 31.823 -0.054 0.000 0.842 533 V HN 0.144 nan 8.190 nan 0.000 0.445 534 V N 3.490 123.370 119.914 -0.057 0.000 2.465 534 V HA 0.376 4.497 4.120 0.000 0.000 0.279 534 V C -1.910 174.123 176.094 -0.102 0.000 1.045 534 V CA -1.484 60.789 62.300 -0.045 0.000 0.938 534 V CB 1.224 33.033 31.823 -0.024 0.000 0.986 534 V HN 0.339 nan 8.190 nan 0.000 0.467 535 P HA 0.205 nan 4.420 nan 0.000 0.272 535 P C 0.050 177.121 177.300 -0.382 0.000 1.240 535 P CA -0.345 62.541 63.100 -0.357 0.000 0.791 535 P CB 0.528 31.825 31.700 -0.671 0.000 0.978 536 L N 0.756 121.752 121.223 -0.378 0.000 2.821 536 L HA 0.224 4.564 4.340 0.000 0.000 0.239 536 L C 0.073 176.822 176.870 -0.202 0.000 1.391 536 L CA -0.392 54.311 54.840 -0.228 0.000 1.231 536 L CB -2.393 nan 42.059 nan 0.000 1.598 536 L HN 0.245 nan 8.230 nan 0.000 0.428 537 Y N 0.065 120.358 120.300 -0.012 0.000 2.496 537 Y HA 0.244 4.795 4.550 0.000 0.000 0.334 537 Y C 1.451 177.334 175.900 -0.029 0.000 1.080 537 Y CA -0.293 57.798 58.100 -0.015 0.000 1.355 537 Y CB 0.352 38.804 38.460 -0.013 0.000 1.193 537 Y HN 0.505 nan 8.280 nan 0.000 0.523 538 D N 1.652 122.124 120.400 0.119 0.000 2.097 538 D HA -0.178 4.462 4.640 0.000 0.000 0.195 538 D C 2.072 178.379 176.300 0.011 0.000 0.989 538 D CA 1.312 55.340 54.000 0.047 0.000 0.827 538 D CB 0.132 40.956 40.800 0.039 0.000 0.966 538 D HN 0.529 nan 8.370 nan 0.000 0.456 539 L N 0.596 121.820 121.223 0.002 0.000 2.093 539 L HA -0.061 4.279 4.340 0.000 0.000 0.208 539 L C 2.134 178.914 176.870 -0.151 0.000 1.085 539 L CA 1.109 55.911 54.840 -0.063 0.000 0.755 539 L CB -0.668 41.358 42.059 -0.055 0.000 0.904 539 L HN -0.001 nan 8.230 nan 0.000 0.435 540 L N -1.125 120.025 121.223 -0.122 0.000 2.056 540 L HA -0.141 4.199 4.340 0.000 0.000 0.207 540 L C 2.241 179.010 176.870 -0.169 0.000 1.078 540 L CA 1.643 56.351 54.840 -0.219 0.000 0.749 540 L CB -0.397 41.638 42.059 -0.041 0.000 0.901 540 L HN 0.246 nan 8.230 nan 0.000 0.433 541 L N -0.779 120.416 121.223 -0.046 0.000 2.141 541 L HA -0.179 4.161 4.340 0.000 0.000 0.209 541 L C 2.491 179.349 176.870 -0.021 0.000 1.094 541 L CA 1.387 56.221 54.840 -0.009 0.000 0.763 541 L CB -0.668 41.399 42.059 0.014 0.000 0.908 541 L HN 0.419 nan 8.230 nan 0.000 0.437 542 E N 0.512 120.677 120.200 -0.058 0.000 2.031 542 E HA -0.237 4.113 4.350 0.000 0.000 0.193 542 E C 2.371 178.927 176.600 -0.073 0.000 0.994 542 E CA 1.327 57.699 56.400 -0.047 0.000 0.800 542 E CB 0.069 29.735 29.700 -0.057 0.000 0.752 542 E HN 0.308 nan 8.360 nan 0.000 0.447 543 M N 0.398 119.843 119.600 -0.258 0.000 2.213 543 M HA -0.127 4.353 4.480 0.000 0.000 0.263 543 M C 2.485 178.788 176.300 0.006 0.000 1.062 543 M CA 0.821 55.890 55.300 -0.385 0.000 1.105 543 M CB -0.869 30.889 32.600 -1.403 0.000 1.385 543 M HN 0.255 nan 8.290 nan 0.000 0.417 544 L N 1.240 122.470 121.223 0.011 0.000 2.056 544 L HA -0.155 4.185 4.340 0.000 0.000 0.207 544 L C 1.713 178.762 176.870 0.298 0.000 1.078 544 L CA 2.012 57.024 54.840 0.287 0.000 0.749 544 L CB -0.835 41.370 42.059 0.243 0.000 0.901 544 L HN 0.158 nan 8.230 nan 0.000 0.433 545 D N 0.147 120.663 120.400 0.193 0.000 2.144 545 D HA -0.152 4.488 4.640 0.000 0.000 0.199 545 D C 2.264 178.675 176.300 0.185 0.000 0.984 545 D CA 1.381 55.487 54.000 0.177 0.000 0.834 545 D CB -0.283 40.587 40.800 0.117 0.000 0.955 545 D HN 0.506 nan 8.370 nan 0.000 0.465 546 A N 1.041 123.985 122.820 0.207 0.000 1.903 546 A HA -0.272 4.048 4.320 0.000 0.000 0.219 546 A C 2.000 179.645 177.584 0.102 0.000 1.191 546 A CA 1.641 53.780 52.037 0.171 0.000 0.638 546 A CB -0.910 18.220 19.000 0.217 0.000 0.823 546 A HN 0.381 nan 8.150 nan 0.000 0.451 547 H N -0.415 118.759 119.070 0.174 0.000 2.326 547 H HA -0.033 4.523 4.556 0.000 0.000 0.301 547 H C 0.833 176.197 175.328 0.061 0.000 1.081 547 H CA 1.069 57.195 56.048 0.130 0.000 1.334 547 H CB -0.077 29.784 29.762 0.165 0.000 1.385 547 H HN 0.355 nan 8.280 nan 0.000 0.504 548 R N 0.000 120.603 120.500 0.172 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 0.032 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535