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 3hm1_1_B DATA FIRST_RESID 303 DATA SEQUENCE KNSLALSLTA DQMVSALLDA EPPILYSEYD PTRPFSEASM MGLLTNLADR DATA SEQUENCE ELVHMINWAK RVPGFVDLTL HDQVHLLEXA WLEILMIGLV WRSMEHPGKL DATA SEQUENCE LFAPNLLLDR NQGKXVEGMV EIFDMLLATS SRFRMMNLQG EEFVCLKSII DATA SEQUENCE LLNSGVYTFL XXXXXXXXXK DHIHRVLDKI TDTLIHLMAK AGLTLQQQHQ DATA SEQUENCE RLAQLLLILS HIRHMSNKGM EHLYSMKXKN VVPLSDLLLE MLDAHRLH 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 303 K HA 0.000 nan 4.320 nan 0.000 0.191 303 K C 0.000 176.569 176.600 -0.051 0.000 0.988 303 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 303 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 304 N N -0.548 118.121 118.700 -0.051 0.000 3.102 304 N HA 0.490 5.230 4.740 -0.001 0.000 0.299 304 N C -1.437 174.057 175.510 -0.026 0.000 1.482 304 N CA -0.954 52.080 53.050 -0.027 0.000 0.785 304 N CB 2.307 40.786 38.487 -0.012 0.000 1.680 304 N HN -0.021 nan 8.380 nan 0.000 0.594 305 S N -0.019 115.691 115.700 0.018 0.000 2.720 305 S HA 0.187 4.656 4.470 -0.001 0.000 0.278 305 S C -0.027 174.594 174.600 0.036 0.000 1.172 305 S CA -0.871 57.355 58.200 0.043 0.000 1.019 305 S CB 0.875 64.160 63.200 0.141 0.000 1.049 305 S HN 0.683 nan 8.310 nan 0.000 0.483 306 L N 5.076 126.311 121.223 0.021 0.000 2.642 306 L HA 0.194 4.533 4.340 -0.001 0.000 0.236 306 L C 1.780 178.658 176.870 0.013 0.000 1.169 306 L CA 1.811 56.658 54.840 0.012 0.000 0.851 306 L CB -0.309 41.753 42.059 0.005 0.000 0.968 306 L HN 0.765 nan 8.230 nan 0.000 0.453 307 A N -0.642 122.194 122.820 0.027 0.000 2.021 307 A HA 0.038 4.358 4.320 -0.001 0.000 0.216 307 A C 1.899 179.488 177.584 0.009 0.000 1.163 307 A CA 0.540 52.587 52.037 0.016 0.000 0.676 307 A CB -0.320 18.696 19.000 0.027 0.000 0.818 307 A HN 0.378 nan 8.150 nan 0.000 0.453 308 L N -0.122 121.115 121.223 0.024 0.000 2.478 308 L HA 0.136 4.475 4.340 -0.001 0.000 0.223 308 L C 1.248 178.121 176.870 0.005 0.000 1.140 308 L CA 1.359 56.210 54.840 0.018 0.000 0.842 308 L CB -0.546 41.536 42.059 0.038 0.000 0.953 308 L HN 0.283 nan 8.230 nan 0.000 0.452 309 S N -0.982 114.719 115.700 0.001 0.000 2.629 309 S HA 0.293 4.763 4.470 -0.001 0.000 0.236 309 S C 0.653 175.244 174.600 -0.015 0.000 1.010 309 S CA -0.459 57.738 58.200 -0.006 0.000 0.981 309 S CB 0.516 63.714 63.200 -0.003 0.000 0.919 309 S HN 0.116 nan 8.310 nan 0.000 0.514 310 L N 2.904 124.117 121.223 -0.017 0.000 2.485 310 L HA 0.160 4.499 4.340 -0.001 0.000 0.275 310 L C 1.393 178.239 176.870 -0.041 0.000 1.207 310 L CA -0.162 54.663 54.840 -0.026 0.000 0.855 310 L CB 0.294 42.338 42.059 -0.026 0.000 1.114 310 L HN 0.220 nan 8.230 nan 0.000 0.485 311 T N -0.127 114.395 114.554 -0.053 0.000 2.732 311 T HA 0.377 4.727 4.350 -0.001 0.000 0.287 311 T C 1.173 175.806 174.700 -0.113 0.000 0.993 311 T CA -0.142 61.906 62.100 -0.087 0.000 0.966 311 T CB 1.177 69.990 68.868 -0.092 0.000 1.047 311 T HN 0.629 nan 8.240 nan 0.000 0.527 312 A N 0.875 123.573 122.820 -0.204 0.000 1.841 312 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 312 A C 2.130 179.645 177.584 -0.116 0.000 1.199 312 A CA 1.882 53.785 52.037 -0.222 0.000 0.621 312 A CB -1.397 17.262 19.000 -0.568 0.000 0.835 312 A HN 0.956 nan 8.150 nan 0.000 0.445 313 D N -0.491 119.838 120.400 -0.119 0.000 2.170 313 D HA -0.224 4.415 4.640 -0.001 0.000 0.193 313 D C 2.114 178.407 176.300 -0.012 0.000 1.004 313 D CA 1.954 55.946 54.000 -0.013 0.000 0.860 313 D CB -0.407 40.395 40.800 0.004 0.000 0.931 313 D HN 0.676 nan 8.370 nan 0.000 0.448 314 Q N -0.709 119.074 119.800 -0.030 0.000 2.167 314 Q HA -0.094 4.245 4.340 -0.001 0.000 0.202 314 Q C 2.060 178.049 176.000 -0.019 0.000 0.970 314 Q CA 0.753 56.544 55.803 -0.019 0.000 0.855 314 Q CB -0.053 28.671 28.738 -0.023 0.000 0.911 314 Q HN 0.194 nan 8.270 nan 0.000 0.438 315 M N -0.042 119.541 119.600 -0.029 0.000 2.099 315 M HA -0.118 4.361 4.480 -0.001 0.000 0.262 315 M C 1.865 178.153 176.300 -0.019 0.000 1.067 315 M CA 1.432 56.714 55.300 -0.029 0.000 1.124 315 M CB -0.180 32.398 32.600 -0.036 0.000 1.353 315 M HN -0.015 nan 8.290 nan 0.000 0.410 316 V N -0.516 119.394 119.914 -0.007 0.000 2.295 316 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 316 V C 2.399 178.498 176.094 0.010 0.000 1.049 316 V CA 2.091 64.394 62.300 0.004 0.000 1.024 316 V CB -1.122 30.717 31.823 0.027 0.000 0.648 316 V HN 0.543 nan 8.190 nan 0.000 0.447 317 S N 0.030 115.738 115.700 0.012 0.000 2.359 317 S HA -0.203 4.266 4.470 -0.001 0.000 0.224 317 S C 2.136 176.746 174.600 0.016 0.000 1.035 317 S CA 1.608 59.819 58.200 0.017 0.000 1.018 317 S CB -0.470 62.739 63.200 0.015 0.000 0.876 317 S HN 0.663 nan 8.310 nan 0.000 0.448 318 A N 0.583 123.406 122.820 0.004 0.000 2.014 318 A HA 0.147 4.466 4.320 -0.001 0.000 0.218 318 A C 2.014 179.598 177.584 -0.000 0.000 1.163 318 A CA 0.775 52.811 52.037 -0.001 0.000 0.652 318 A CB -0.420 18.570 19.000 -0.016 0.000 0.808 318 A HN 0.461 nan 8.150 nan 0.000 0.449 319 L N -0.948 120.276 121.223 0.001 0.000 2.162 319 L HA -0.029 4.311 4.340 -0.001 0.000 0.205 319 L C 2.386 179.295 176.870 0.064 0.000 1.086 319 L CA 0.573 55.425 54.840 0.019 0.000 0.778 319 L CB -0.399 41.655 42.059 -0.008 0.000 0.928 319 L HN 0.339 nan 8.230 nan 0.000 0.446 320 L N -0.293 120.958 121.223 0.047 0.000 2.093 320 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 320 L C 1.745 178.665 176.870 0.083 0.000 1.085 320 L CA 1.293 56.172 54.840 0.064 0.000 0.755 320 L CB -0.454 41.635 42.059 0.051 0.000 0.904 320 L HN 0.241 nan 8.230 nan 0.000 0.435 321 D N -0.133 120.310 120.400 0.071 0.000 2.317 321 D HA -0.051 4.588 4.640 -0.001 0.000 0.211 321 D C 1.996 178.355 176.300 0.099 0.000 0.966 321 D CA 0.883 54.928 54.000 0.075 0.000 0.876 321 D CB 0.092 40.924 40.800 0.054 0.000 0.927 321 D HN 0.262 nan 8.370 nan 0.000 0.519 322 A N 0.445 123.337 122.820 0.120 0.000 2.208 322 A HA -0.024 4.295 4.320 -0.001 0.000 0.209 322 A C 0.807 178.576 177.584 0.309 0.000 1.161 322 A CA 0.179 52.321 52.037 0.174 0.000 0.782 322 A CB -0.009 19.054 19.000 0.104 0.000 0.816 322 A HN -0.041 nan 8.150 nan 0.000 0.477 323 E N 1.500 121.840 120.200 0.234 0.000 2.529 323 E HA 0.107 4.457 4.350 -0.001 0.000 0.259 323 E C -2.209 174.481 176.600 0.150 0.000 0.966 323 E CA -0.960 55.548 56.400 0.180 0.000 0.937 323 E CB 0.055 29.837 29.700 0.135 0.000 0.923 323 E HN 0.303 nan 8.360 nan 0.000 0.468 324 P HA 0.217 nan 4.420 nan 0.000 0.274 324 P C -2.308 175.004 177.300 0.019 0.000 1.246 324 P CA -1.107 62.041 63.100 0.081 0.000 0.795 324 P CB -0.226 31.488 31.700 0.023 0.000 1.006 325 P HA 0.216 nan 4.420 nan 0.000 0.276 325 P C -0.393 176.854 177.300 -0.088 0.000 1.244 325 P CA -0.182 62.886 63.100 -0.054 0.000 0.801 325 P CB 0.519 32.170 31.700 -0.081 0.000 1.006 326 I N 1.742 122.290 120.570 -0.038 0.000 2.471 326 I HA 0.170 4.340 4.170 -0.001 0.000 0.286 326 I C 0.893 176.980 176.117 -0.049 0.000 1.079 326 I CA -0.128 61.134 61.300 -0.065 0.000 1.398 326 I CB -0.490 37.461 38.000 -0.080 0.000 1.403 326 I HN 0.245 nan 8.210 nan 0.000 0.530 327 L N 6.487 127.670 121.223 -0.068 0.000 2.352 327 L HA 0.444 4.783 4.340 -0.001 0.000 0.269 327 L C -0.510 176.364 176.870 0.007 0.000 1.034 327 L CA -0.814 54.044 54.840 0.029 0.000 0.806 327 L CB 1.246 43.310 42.059 0.008 0.000 1.244 327 L HN 0.366 nan 8.230 nan 0.000 0.447 328 Y N -0.291 120.026 120.300 0.029 0.000 2.453 328 Y HA 0.231 4.781 4.550 -0.000 0.000 0.326 328 Y C 0.598 176.540 175.900 0.070 0.000 1.186 328 Y CA -0.146 57.985 58.100 0.051 0.000 1.200 328 Y CB 1.997 40.484 38.460 0.046 0.000 1.247 328 Y HN 0.442 nan 8.280 nan 0.000 0.482 329 S N 1.885 117.718 115.700 0.222 0.000 2.537 329 S HA 0.022 4.492 4.470 -0.001 0.000 0.275 329 S C 0.446 175.176 174.600 0.216 0.000 1.272 329 S CA -0.864 57.453 58.200 0.196 0.000 1.050 329 S CB 0.421 63.738 63.200 0.195 0.000 0.961 329 S HN 0.748 nan 8.310 nan 0.000 0.496 330 E N 5.312 125.611 120.200 0.164 0.000 2.528 330 E HA -0.087 4.263 4.350 -0.001 0.000 0.237 330 E C -0.605 176.077 176.600 0.137 0.000 1.408 330 E CA -0.358 56.116 56.400 0.122 0.000 1.571 330 E CB -0.513 29.235 29.700 0.081 0.000 1.395 330 E HN 0.760 nan 8.360 nan 0.000 0.438 331 Y N 1.376 121.707 120.300 0.051 0.000 2.480 331 Y HA 0.179 4.729 4.550 0.000 0.000 0.341 331 Y C -0.493 175.401 175.900 -0.011 0.000 1.031 331 Y CA -0.775 57.341 58.100 0.027 0.000 1.295 331 Y CB 0.718 39.213 38.460 0.058 0.000 1.162 331 Y HN -0.081 nan 8.280 nan 0.000 0.523 332 D N 9.019 129.180 120.400 -0.397 0.000 2.396 332 D HA 0.239 4.878 4.640 -0.001 0.000 0.225 332 D C -2.199 173.647 176.300 -0.756 0.000 1.121 332 D CA -2.451 51.263 54.000 -0.475 0.000 0.853 332 D CB 1.498 42.174 40.800 -0.208 0.000 1.043 332 D HN 0.425 nan 8.370 nan 0.000 0.500 333 P HA 0.095 nan 4.420 nan 0.000 0.253 333 P C 0.454 177.573 177.300 -0.303 0.000 1.508 333 P CA 0.112 62.810 63.100 -0.670 0.000 0.883 333 P CB 0.280 31.685 31.700 -0.492 0.000 1.519 334 T N -0.970 113.432 114.554 -0.253 0.000 3.174 334 T HA 0.286 4.636 4.350 -0.001 0.000 0.269 334 T C 0.075 174.705 174.700 -0.116 0.000 1.017 334 T CA -0.336 61.674 62.100 -0.149 0.000 0.899 334 T CB -0.372 68.423 68.868 -0.122 0.000 1.077 334 T HN 0.069 nan 8.240 nan 0.000 0.552 335 R N 1.117 121.538 120.500 -0.132 0.000 2.633 335 R HA 0.465 4.805 4.340 -0.001 0.000 0.255 335 R C -3.050 173.187 176.300 -0.104 0.000 1.106 335 R CA -0.969 55.077 56.100 -0.091 0.000 0.959 335 R CB 0.600 30.860 30.300 -0.067 0.000 1.259 335 R HN 0.025 nan 8.270 nan 0.000 0.453 336 P HA 0.062 nan 4.420 nan 0.000 0.269 336 P C -0.899 176.390 177.300 -0.018 0.000 1.217 336 P CA 0.094 63.169 63.100 -0.042 0.000 0.783 336 P CB 0.299 32.007 31.700 0.014 0.000 0.898 337 F N 0.769 120.750 119.950 0.051 0.000 2.495 337 F HA 0.213 4.741 4.527 0.001 0.000 0.365 337 F C 1.234 177.035 175.800 0.001 0.000 1.090 337 F CA 0.308 58.323 58.000 0.024 0.000 1.235 337 F CB 0.623 39.621 39.000 -0.004 0.000 1.119 337 F HN 0.297 nan 8.300 nan 0.000 0.562 338 S N 1.851 117.699 115.700 0.248 0.000 2.627 338 S HA 0.268 4.738 4.470 -0.001 0.000 0.283 338 S C 0.541 175.179 174.600 0.063 0.000 1.127 338 S CA -0.882 57.384 58.200 0.111 0.000 0.863 338 S CB 1.789 65.034 63.200 0.075 0.000 1.121 338 S HN 0.750 nan 8.310 nan 0.000 0.479 339 E N 1.218 121.427 120.200 0.015 0.000 2.048 339 E HA -0.226 4.124 4.350 -0.001 0.000 0.202 339 E C 2.122 178.721 176.600 -0.002 0.000 1.021 339 E CA 1.919 58.311 56.400 -0.014 0.000 0.825 339 E CB -0.657 29.033 29.700 -0.016 0.000 0.756 339 E HN 0.801 nan 8.360 nan 0.000 0.454 340 A N 0.646 123.472 122.820 0.011 0.000 1.883 340 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 340 A C 2.412 180.016 177.584 0.034 0.000 1.186 340 A CA 2.742 54.787 52.037 0.013 0.000 0.624 340 A CB -1.061 17.946 19.000 0.012 0.000 0.822 340 A HN 0.505 nan 8.150 nan 0.000 0.444 341 S N -0.865 114.876 115.700 0.068 0.000 2.402 341 S HA -0.162 4.308 4.470 -0.001 0.000 0.229 341 S C 2.067 176.753 174.600 0.142 0.000 1.021 341 S CA 1.631 59.898 58.200 0.111 0.000 0.974 341 S CB -0.522 62.761 63.200 0.140 0.000 0.800 341 S HN 0.585 nan 8.310 nan 0.000 0.484 342 M N 0.448 120.114 119.600 0.111 0.000 2.123 342 M HA 0.029 4.509 4.480 -0.001 0.000 0.263 342 M C 2.044 178.307 176.300 -0.061 0.000 1.069 342 M CA 1.432 56.722 55.300 -0.016 0.000 1.133 342 M CB -0.230 32.213 32.600 -0.262 0.000 1.356 342 M HN 0.201 nan 8.290 nan 0.000 0.415 343 M N 0.342 119.919 119.600 -0.038 0.000 2.149 343 M HA -0.097 4.382 4.480 -0.001 0.000 0.261 343 M C 2.285 178.583 176.300 -0.004 0.000 1.064 343 M CA 1.813 57.101 55.300 -0.020 0.000 1.102 343 M CB -2.137 30.462 32.600 -0.002 0.000 1.369 343 M HN 0.513 nan 8.290 nan 0.000 0.408 344 G N 0.202 109.011 108.800 0.015 0.000 2.433 344 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.216 344 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.216 344 G C 1.686 176.605 174.900 0.032 0.000 1.186 344 G CA 0.594 45.711 45.100 0.027 0.000 0.779 344 G HN 0.424 nan 8.290 nan 0.000 0.543 345 L N -0.099 121.150 121.223 0.044 0.000 2.046 345 L HA -0.019 4.320 4.340 -0.001 0.000 0.208 345 L C 2.941 179.801 176.870 -0.017 0.000 1.077 345 L CA 0.583 55.449 54.840 0.043 0.000 0.747 345 L CB -0.423 41.684 42.059 0.080 0.000 0.896 345 L HN 0.186 nan 8.230 nan 0.000 0.432 346 L N -0.591 120.584 121.223 -0.080 0.000 2.056 346 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 346 L C 2.793 179.660 176.870 -0.004 0.000 1.078 346 L CA 1.847 56.618 54.840 -0.116 0.000 0.749 346 L CB -0.913 41.031 42.059 -0.192 0.000 0.901 346 L HN 0.434 nan 8.230 nan 0.000 0.433 347 T N -3.268 111.295 114.554 0.015 0.000 2.904 347 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 347 T C 1.744 176.464 174.700 0.033 0.000 1.059 347 T CA 1.034 63.157 62.100 0.038 0.000 1.137 347 T CB -0.476 68.410 68.868 0.030 0.000 0.879 347 T HN 0.287 nan 8.240 nan 0.000 0.467 348 N N 1.459 120.178 118.700 0.031 0.000 2.043 348 N HA -0.118 4.622 4.740 -0.001 0.000 0.193 348 N C 1.997 177.539 175.510 0.053 0.000 1.037 348 N CA 1.474 54.547 53.050 0.039 0.000 0.851 348 N CB -0.412 38.103 38.487 0.046 0.000 1.027 348 N HN 0.351 nan 8.380 nan 0.000 0.422 349 L N 1.361 122.619 121.223 0.058 0.000 2.083 349 L HA -0.044 4.296 4.340 -0.001 0.000 0.209 349 L C 2.465 179.388 176.870 0.089 0.000 1.083 349 L CA 1.925 56.811 54.840 0.076 0.000 0.752 349 L CB -0.798 41.306 42.059 0.076 0.000 0.899 349 L HN 0.248 nan 8.230 nan 0.000 0.433 350 A N -0.841 122.035 122.820 0.093 0.000 1.902 350 A HA -0.293 4.026 4.320 -0.001 0.000 0.217 350 A C 2.071 179.696 177.584 0.067 0.000 1.181 350 A CA 1.905 54.013 52.037 0.118 0.000 0.623 350 A CB -1.014 18.080 19.000 0.157 0.000 0.818 350 A HN 0.600 nan 8.150 nan 0.000 0.443 351 D N -1.099 119.321 120.400 0.032 0.000 2.117 351 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 351 D C 2.192 178.514 176.300 0.037 0.000 0.987 351 D CA 1.378 55.378 54.000 0.000 0.000 0.829 351 D CB -0.015 40.782 40.800 -0.004 0.000 0.961 351 D HN 0.429 nan 8.370 nan 0.000 0.460 352 R N -0.092 120.453 120.500 0.075 0.000 2.093 352 R HA 0.034 4.373 4.340 -0.001 0.000 0.224 352 R C 2.317 178.735 176.300 0.196 0.000 1.101 352 R CA 0.882 57.057 56.100 0.125 0.000 0.979 352 R CB -0.051 30.327 30.300 0.129 0.000 0.877 352 R HN 0.311 nan 8.270 nan 0.000 0.441 353 E N 0.653 120.940 120.200 0.145 0.000 2.085 353 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 353 E C 1.842 178.540 176.600 0.163 0.000 0.994 353 E CA 0.951 57.437 56.400 0.143 0.000 0.801 353 E CB -0.075 29.684 29.700 0.098 0.000 0.743 353 E HN 0.079 nan 8.360 nan 0.000 0.453 354 L N 0.656 121.948 121.223 0.114 0.000 1.997 354 L HA -0.226 4.114 4.340 -0.001 0.000 0.216 354 L C 2.451 179.374 176.870 0.088 0.000 1.074 354 L CA 1.420 56.308 54.840 0.080 0.000 0.763 354 L CB -1.047 40.999 42.059 -0.021 0.000 0.890 354 L HN 0.024 nan 8.230 nan 0.000 0.434 355 V N -0.682 119.276 119.914 0.072 0.000 2.324 355 V HA -0.354 3.766 4.120 -0.001 0.000 0.250 355 V C 2.508 178.590 176.094 -0.019 0.000 1.060 355 V CA 1.931 64.233 62.300 0.003 0.000 1.042 355 V CB -0.846 30.943 31.823 -0.058 0.000 0.650 355 V HN 0.552 nan 8.190 nan 0.000 0.450 356 H N -1.236 117.878 119.070 0.074 0.000 2.428 356 H HA -0.032 4.524 4.556 -0.001 0.000 0.296 356 H C 2.256 177.666 175.328 0.137 0.000 1.062 356 H CA 1.687 57.791 56.048 0.095 0.000 1.350 356 H CB -0.028 29.780 29.762 0.078 0.000 1.403 356 H HN 0.405 nan 8.280 nan 0.000 0.533 357 M N 0.846 120.587 119.600 0.234 0.000 2.149 357 M HA -0.154 4.326 4.480 -0.001 0.000 0.261 357 M C 1.911 178.410 176.300 0.333 0.000 1.064 357 M CA 1.525 56.969 55.300 0.240 0.000 1.102 357 M CB -0.091 32.606 32.600 0.162 0.000 1.369 357 M HN 0.115 nan 8.290 nan 0.000 0.408 358 I N 0.610 121.299 120.570 0.198 0.000 2.202 358 I HA -0.320 3.849 4.170 -0.001 0.000 0.242 358 I C 1.893 178.079 176.117 0.114 0.000 1.091 358 I CA 1.078 62.463 61.300 0.142 0.000 1.368 358 I CB -0.786 37.273 38.000 0.098 0.000 1.058 358 I HN 0.344 nan 8.210 nan 0.000 0.410 359 N N 0.433 119.201 118.700 0.114 0.000 2.061 359 N HA -0.277 4.462 4.740 -0.001 0.000 0.193 359 N C 1.420 177.002 175.510 0.120 0.000 1.030 359 N CA 1.604 54.713 53.050 0.097 0.000 0.856 359 N CB -0.708 37.830 38.487 0.086 0.000 1.023 359 N HN 0.562 nan 8.380 nan 0.000 0.424 360 W N 1.782 123.078 121.300 -0.007 0.000 2.335 360 W HA -0.094 4.565 4.660 -0.002 0.000 0.311 360 W C 2.249 178.697 176.519 -0.119 0.000 1.213 360 W CA 2.260 59.584 57.345 -0.036 0.000 1.274 360 W CB -0.498 28.949 29.460 -0.020 0.000 1.148 360 W HN 0.074 nan 8.180 nan 0.000 0.498 361 A N 0.806 123.389 122.820 -0.395 0.000 1.933 361 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 361 A C 1.956 179.058 177.584 -0.804 0.000 1.175 361 A CA 1.899 53.286 52.037 -1.084 0.000 0.628 361 A CB -0.806 17.660 19.000 -0.890 0.000 0.814 361 A HN 0.407 nan 8.150 nan 0.000 0.444 362 K N -0.947 119.289 120.400 -0.273 0.000 2.515 362 K HA -0.002 4.317 4.320 -0.001 0.000 0.196 362 K C 1.515 178.072 176.600 -0.073 0.000 1.038 362 K CA 0.592 56.881 56.287 0.003 0.000 0.967 362 K CB -0.036 32.506 32.500 0.070 0.000 0.780 362 K HN 0.335 nan 8.250 nan 0.000 0.483 363 R N 0.332 120.693 120.500 -0.232 0.000 2.397 363 R HA 0.127 4.467 4.340 -0.001 0.000 0.241 363 R C -0.359 175.762 176.300 -0.300 0.000 0.914 363 R CA -0.071 55.911 56.100 -0.196 0.000 1.071 363 R CB 0.892 31.119 30.300 -0.121 0.000 1.116 363 R HN -0.113 nan 8.270 nan 0.000 0.524 364 V N 3.932 123.557 119.914 -0.483 0.000 2.455 364 V HA 0.133 4.252 4.120 -0.001 0.000 0.273 364 V C -2.122 173.874 176.094 -0.164 0.000 1.045 364 V CA -1.687 60.358 62.300 -0.425 0.000 0.976 364 V CB 1.114 32.542 31.823 -0.658 0.000 0.993 364 V HN 0.011 nan 8.190 nan 0.000 0.475 365 P HA 0.164 nan 4.420 nan 0.000 0.258 365 P C 0.934 178.234 177.300 0.001 0.000 1.187 365 P CA 1.413 64.490 63.100 -0.038 0.000 0.767 365 P CB 0.314 31.989 31.700 -0.043 0.000 0.770 366 G N 2.605 111.440 108.800 0.059 0.000 2.195 366 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.224 366 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.224 366 G C 0.686 175.687 174.900 0.168 0.000 0.990 366 G CA 0.087 45.260 45.100 0.123 0.000 0.639 366 G HN 0.503 nan 8.290 nan 0.000 0.514 367 F N 1.002 120.936 119.950 -0.025 0.000 2.149 367 F HA 0.317 4.843 4.527 -0.002 0.000 0.294 367 F C 2.358 178.167 175.800 0.015 0.000 1.095 367 F CA 2.004 59.990 58.000 -0.025 0.000 1.276 367 F CB -0.009 38.917 39.000 -0.122 0.000 1.023 367 F HN 0.103 nan 8.300 nan 0.000 0.480 368 V N 0.326 120.293 119.914 0.089 0.000 3.444 368 V HA -0.156 3.964 4.120 -0.001 0.000 0.271 368 V C 1.073 177.131 176.094 -0.060 0.000 1.188 368 V CA 1.655 63.950 62.300 -0.008 0.000 1.168 368 V CB -0.760 31.101 31.823 0.063 0.000 0.810 368 V HN 0.288 nan 8.190 nan 0.000 0.500 369 D N -0.217 120.163 120.400 -0.033 0.000 2.317 369 D HA 0.095 4.734 4.640 -0.001 0.000 0.211 369 D C 0.887 177.105 176.300 -0.137 0.000 0.966 369 D CA 0.391 54.344 54.000 -0.078 0.000 0.876 369 D CB 0.046 40.811 40.800 -0.058 0.000 0.927 369 D HN 0.375 nan 8.370 nan 0.000 0.519 370 L N 0.451 121.601 121.223 -0.121 0.000 2.436 370 L HA 0.116 4.456 4.340 -0.001 0.000 0.265 370 L C 1.174 177.944 176.870 -0.167 0.000 1.168 370 L CA -0.183 54.568 54.840 -0.148 0.000 0.815 370 L CB 0.654 42.576 42.059 -0.228 0.000 1.109 370 L HN -0.130 nan 8.230 nan 0.000 0.462 371 T N 0.808 115.290 114.554 -0.120 0.000 2.898 371 T HA 0.085 4.434 4.350 -0.001 0.000 0.301 371 T C 1.408 176.074 174.700 -0.056 0.000 1.049 371 T CA -0.644 61.409 62.100 -0.078 0.000 1.095 371 T CB 0.508 69.344 68.868 -0.054 0.000 0.976 371 T HN 0.414 nan 8.240 nan 0.000 0.539 372 L N 3.053 124.263 121.223 -0.021 0.000 1.997 372 L HA -0.160 4.180 4.340 -0.001 0.000 0.216 372 L C 2.586 179.492 176.870 0.061 0.000 1.074 372 L CA 2.522 57.368 54.840 0.010 0.000 0.763 372 L CB -1.448 40.631 42.059 0.033 0.000 0.890 372 L HN 0.909 nan 8.230 nan 0.000 0.434 373 H N -0.274 118.779 119.070 -0.029 0.000 2.457 373 H HA -0.184 4.372 4.556 0.000 0.000 0.297 373 H C 1.524 176.874 175.328 0.035 0.000 1.092 373 H CA 1.871 57.920 56.048 0.002 0.000 1.309 373 H CB 0.028 29.770 29.762 -0.033 0.000 1.382 373 H HN 0.345 nan 8.280 nan 0.000 0.535 374 D N 0.640 121.006 120.400 -0.057 0.000 2.120 374 D HA -0.094 4.546 4.640 -0.001 0.000 0.202 374 D C 2.550 178.916 176.300 0.109 0.000 0.972 374 D CA 0.910 54.868 54.000 -0.070 0.000 0.837 374 D CB -0.189 40.519 40.800 -0.153 0.000 0.989 374 D HN 0.533 nan 8.370 nan 0.000 0.469 375 Q N 0.371 120.131 119.800 -0.067 0.000 2.077 375 Q HA -0.141 4.198 4.340 -0.001 0.000 0.206 375 Q C 2.349 178.474 176.000 0.208 0.000 0.989 375 Q CA 1.173 56.916 55.803 -0.099 0.000 0.853 375 Q CB -0.243 28.345 28.738 -0.250 0.000 0.907 375 Q HN 0.151 nan 8.270 nan 0.000 0.418 376 V N 0.444 120.445 119.914 0.146 0.000 2.255 376 V HA -0.315 3.805 4.120 -0.001 0.000 0.247 376 V C 2.202 178.407 176.094 0.184 0.000 1.051 376 V CA 2.416 64.812 62.300 0.161 0.000 1.018 376 V CB -0.738 31.154 31.823 0.115 0.000 0.641 376 V HN 0.450 nan 8.190 nan 0.000 0.445 377 H N -0.693 118.428 119.070 0.086 0.000 2.352 377 H HA -0.166 4.388 4.556 -0.003 0.000 0.299 377 H C 1.899 177.289 175.328 0.105 0.000 1.097 377 H CA 1.909 58.013 56.048 0.094 0.000 1.311 377 H CB -0.116 29.742 29.762 0.160 0.000 1.377 377 H HN 0.226 nan 8.280 nan 0.000 0.504 378 L N 0.047 121.354 121.223 0.139 0.000 2.027 378 L HA -0.134 4.206 4.340 -0.001 0.000 0.206 378 L C 2.558 179.497 176.870 0.115 0.000 1.074 378 L CA 1.344 56.235 54.840 0.085 0.000 0.745 378 L CB -1.000 41.240 42.059 0.301 0.000 0.898 378 L HN 0.382 nan 8.230 nan 0.000 0.433 379 L N -0.940 120.420 121.223 0.228 0.000 2.017 379 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 379 L C 1.372 178.409 176.870 0.279 0.000 1.073 379 L CA 0.734 55.721 54.840 0.244 0.000 0.745 379 L CB -0.349 41.862 42.059 0.254 0.000 0.894 379 L HN 0.342 nan 8.230 nan 0.000 0.432 383 W N 0.441 121.771 121.300 0.050 0.000 2.305 383 W HA -0.201 4.460 4.660 0.002 0.000 0.308 383 W C 1.155 177.677 176.519 0.005 0.000 1.226 383 W CA 1.724 59.091 57.345 0.036 0.000 1.253 383 W CB -0.956 28.535 29.460 0.051 0.000 1.146 383 W HN 0.360 nan 8.180 nan 0.000 0.507 384 L N 1.672 122.278 121.223 -1.029 0.000 2.131 384 L HA 0.005 4.345 4.340 -0.001 0.000 0.206 384 L C 2.554 179.178 176.870 -0.411 0.000 1.087 384 L CA 1.958 56.213 54.840 -0.975 0.000 0.767 384 L CB -0.908 40.268 42.059 -1.472 0.000 0.917 384 L HN -0.053 nan 8.230 nan 0.000 0.441 385 E N -0.250 119.754 120.200 -0.327 0.000 2.051 385 E HA -0.239 4.110 4.350 -0.001 0.000 0.192 385 E C 2.220 178.752 176.600 -0.114 0.000 0.991 385 E CA 1.882 58.173 56.400 -0.183 0.000 0.799 385 E CB -0.215 29.405 29.700 -0.133 0.000 0.748 385 E HN 0.533 nan 8.360 nan 0.000 0.449 386 I N 0.993 121.508 120.570 -0.092 0.000 2.163 386 I HA -0.321 3.848 4.170 -0.001 0.000 0.243 386 I C 2.397 178.469 176.117 -0.074 0.000 1.085 386 I CA 1.062 62.303 61.300 -0.098 0.000 1.347 386 I CB -0.314 37.616 38.000 -0.118 0.000 1.044 386 I HN 0.145 nan 8.210 nan 0.000 0.408 387 L N -0.304 120.905 121.223 -0.023 0.000 1.989 387 L HA -0.290 4.049 4.340 -0.001 0.000 0.211 387 L C 2.737 179.594 176.870 -0.021 0.000 1.071 387 L CA 1.729 56.580 54.840 0.018 0.000 0.749 387 L CB -0.474 41.655 42.059 0.116 0.000 0.890 387 L HN 0.295 nan 8.230 nan 0.000 0.431 388 M N -0.690 118.871 119.600 -0.065 0.000 2.073 388 M HA -0.303 4.177 4.480 -0.001 0.000 0.258 388 M C 2.345 178.603 176.300 -0.070 0.000 1.070 388 M CA 1.942 57.183 55.300 -0.098 0.000 1.103 388 M CB -0.329 32.186 32.600 -0.141 0.000 1.321 388 M HN 0.249 nan 8.290 nan 0.000 0.405 389 I N -0.252 120.316 120.570 -0.004 0.000 2.315 389 I HA -0.162 4.008 4.170 -0.001 0.000 0.248 389 I C 2.179 178.449 176.117 0.254 0.000 1.117 389 I CA 1.419 62.799 61.300 0.133 0.000 1.404 389 I CB -0.489 37.628 38.000 0.196 0.000 1.071 389 I HN 0.319 nan 8.210 nan 0.000 0.419 390 G N 1.354 110.267 108.800 0.189 0.000 2.491 390 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.218 390 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.218 390 G C 1.567 176.496 174.900 0.048 0.000 1.180 390 G CA 1.107 46.313 45.100 0.176 0.000 0.774 390 G HN 0.418 nan 8.290 nan 0.000 0.562 391 L N 0.791 121.981 121.223 -0.054 0.000 2.013 391 L HA -0.095 4.244 4.340 -0.001 0.000 0.212 391 L C 2.906 179.643 176.870 -0.221 0.000 1.073 391 L CA 1.736 56.453 54.840 -0.205 0.000 0.753 391 L CB -0.608 41.250 42.059 -0.335 0.000 0.890 391 L HN 0.099 nan 8.230 nan 0.000 0.432 392 V N -0.936 118.887 119.914 -0.151 0.000 2.358 392 V HA -0.299 3.821 4.120 -0.001 0.000 0.246 392 V C 2.178 178.250 176.094 -0.036 0.000 1.047 392 V CA 1.999 64.198 62.300 -0.169 0.000 1.035 392 V CB -0.983 30.691 31.823 -0.248 0.000 0.658 392 V HN 0.755 nan 8.190 nan 0.000 0.452 393 W N 1.618 122.841 121.300 -0.128 0.000 2.333 393 W HA -0.220 4.439 4.660 -0.002 0.000 0.316 393 W C 2.574 178.954 176.519 -0.231 0.000 1.215 393 W CA 1.839 59.051 57.345 -0.222 0.000 1.278 393 W CB -0.254 28.772 29.460 -0.724 0.000 1.154 393 W HN 0.182 nan 8.180 nan 0.000 0.486 394 R N 0.130 120.460 120.500 -0.284 0.000 2.159 394 R HA -0.109 4.230 4.340 -0.001 0.000 0.237 394 R C 2.050 178.189 176.300 -0.268 0.000 1.131 394 R CA 1.704 57.610 56.100 -0.323 0.000 0.982 394 R CB -0.584 29.601 30.300 -0.192 0.000 0.868 394 R HN 0.069 nan 8.270 nan 0.000 0.453 395 S N 0.327 115.878 115.700 -0.250 0.000 2.575 395 S HA 0.111 4.581 4.470 -0.001 0.000 0.215 395 S C 1.590 176.094 174.600 -0.159 0.000 0.966 395 S CA -0.079 58.013 58.200 -0.179 0.000 0.911 395 S CB 0.156 63.203 63.200 -0.255 0.000 0.780 395 S HN 0.187 nan 8.310 nan 0.000 0.514 396 M N 1.755 121.202 119.600 -0.255 0.000 3.023 396 M HA -0.185 4.294 4.480 -0.001 0.000 0.274 396 M C 1.051 177.221 176.300 -0.217 0.000 1.053 396 M CA 1.695 56.849 55.300 -0.242 0.000 1.063 396 M CB -0.513 31.853 32.600 -0.389 0.000 1.223 396 M HN 0.217 nan 8.290 nan 0.000 0.530 397 E N 0.141 120.155 120.200 -0.309 0.000 2.330 397 E HA 0.038 4.388 4.350 -0.001 0.000 0.210 397 E C -0.577 175.743 176.600 -0.468 0.000 1.256 397 E CA 0.351 56.552 56.400 -0.333 0.000 1.346 397 E CB -0.711 28.773 29.700 -0.360 0.000 1.308 397 E HN 0.583 nan 8.360 nan 0.000 0.441 398 H N 0.411 119.389 119.070 -0.154 0.000 2.423 398 H HA 0.220 4.775 4.556 -0.001 0.000 0.237 398 H C -2.437 172.824 175.328 -0.110 0.000 1.391 398 H CA -1.937 54.037 56.048 -0.124 0.000 1.453 398 H CB 0.652 30.332 29.762 -0.137 0.000 1.484 398 H HN 0.040 nan 8.280 nan 0.000 0.505 399 P HA 0.029 nan 4.420 nan 0.000 0.264 399 P C 1.129 178.420 177.300 -0.014 0.000 1.193 399 P CA 1.114 64.197 63.100 -0.028 0.000 0.763 399 P CB 0.807 32.486 31.700 -0.034 0.000 0.810 400 G N 1.782 110.564 108.800 -0.030 0.000 2.179 400 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.260 400 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.260 400 G C 0.029 174.911 174.900 -0.029 0.000 0.977 400 G CA 0.020 45.106 45.100 -0.023 0.000 0.641 400 G HN 0.559 nan 8.290 nan 0.000 0.533 401 K N -0.679 119.689 120.400 -0.053 0.000 2.443 401 K HA 0.768 5.088 4.320 -0.001 0.000 0.251 401 K C -0.579 175.909 176.600 -0.187 0.000 0.972 401 K CA -0.940 55.297 56.287 -0.084 0.000 0.833 401 K CB 2.046 34.509 32.500 -0.061 0.000 1.317 401 K HN 0.073 nan 8.250 nan 0.000 0.441 402 L N 2.740 123.806 121.223 -0.261 0.000 2.325 402 L HA 0.388 4.728 4.340 -0.001 0.000 0.281 402 L C -0.511 176.105 176.870 -0.423 0.000 1.004 402 L CA -0.768 53.782 54.840 -0.483 0.000 0.823 402 L CB 1.307 42.857 42.059 -0.848 0.000 1.236 402 L HN 0.401 nan 8.230 nan 0.000 0.415 403 L N 3.394 124.360 121.223 -0.428 0.000 2.536 403 L HA 0.224 4.564 4.340 -0.001 0.000 0.242 403 L C 0.713 177.418 176.870 -0.276 0.000 1.280 403 L CA 0.256 54.907 54.840 -0.315 0.000 1.221 403 L CB -0.319 41.563 42.059 -0.295 0.000 1.449 403 L HN 0.462 nan 8.230 nan 0.000 0.405 404 F N 1.713 121.559 119.950 -0.173 0.000 2.161 404 F HA -0.020 4.506 4.527 -0.003 0.000 0.300 404 F C 1.449 177.174 175.800 -0.125 0.000 1.089 404 F CA 1.032 58.953 58.000 -0.130 0.000 1.282 404 F CB -0.134 38.808 39.000 -0.097 0.000 1.010 404 F HN 0.481 nan 8.300 nan 0.000 0.485 405 A N -1.878 120.956 122.820 0.024 0.000 2.604 405 A HA 0.485 4.804 4.320 -0.001 0.000 0.295 405 A C -2.118 175.349 177.584 -0.195 0.000 1.067 405 A CA -1.116 50.850 52.037 -0.118 0.000 0.683 405 A CB 0.445 19.406 19.000 -0.065 0.000 1.281 405 A HN -0.173 nan 8.150 nan 0.000 0.407 406 P HA -0.165 nan 4.420 nan 0.000 0.217 406 P C 0.696 177.937 177.300 -0.098 0.000 1.148 406 P CA 1.939 64.867 63.100 -0.286 0.000 0.834 406 P CB 0.056 31.467 31.700 -0.482 0.000 0.783 407 N N -0.999 117.684 118.700 -0.028 0.000 2.279 407 N HA 0.097 4.836 4.740 -0.001 0.000 0.226 407 N C -0.217 175.407 175.510 0.190 0.000 1.126 407 N CA -0.068 53.080 53.050 0.163 0.000 0.846 407 N CB -0.188 38.487 38.487 0.314 0.000 1.050 407 N HN 0.055 nan 8.380 nan 0.000 0.502 408 L N 0.591 121.858 121.223 0.073 0.000 2.448 408 L HA 0.456 4.796 4.340 -0.001 0.000 0.257 408 L C -1.714 175.186 176.870 0.050 0.000 1.504 408 L CA -0.488 54.383 54.840 0.052 0.000 0.852 408 L CB 0.674 42.763 42.059 0.050 0.000 1.051 408 L HN -0.061 nan 8.230 nan 0.000 0.518 409 L N 3.108 124.337 121.223 0.010 0.000 2.261 409 L HA 0.487 4.826 4.340 -0.001 0.000 0.289 409 L C -0.535 176.359 176.870 0.040 0.000 1.059 409 L CA 0.385 55.207 54.840 -0.031 0.000 0.816 409 L CB 1.076 43.068 42.059 -0.112 0.000 1.191 409 L HN 0.358 nan 8.230 nan 0.000 0.431 410 L N 4.015 125.297 121.223 0.098 0.000 2.322 410 L HA 0.493 4.833 4.340 -0.001 0.000 0.281 410 L C -0.287 176.666 176.870 0.139 0.000 1.014 410 L CA -0.831 54.102 54.840 0.155 0.000 0.815 410 L CB 1.720 43.965 42.059 0.309 0.000 1.247 410 L HN 0.583 nan 8.230 nan 0.000 0.421 411 D N 2.942 123.418 120.400 0.126 0.000 2.332 411 D HA 0.125 4.765 4.640 -0.001 0.000 0.252 411 D C 0.910 177.328 176.300 0.197 0.000 1.050 411 D CA -0.755 53.311 54.000 0.111 0.000 0.970 411 D CB 1.483 42.319 40.800 0.060 0.000 1.141 411 D HN 0.497 nan 8.370 nan 0.000 0.485 412 R N 1.055 121.664 120.500 0.181 0.000 2.140 412 R HA -0.266 4.073 4.340 -0.001 0.000 0.250 412 R C 0.980 177.325 176.300 0.075 0.000 1.150 412 R CA 2.141 58.367 56.100 0.211 0.000 0.966 412 R CB -0.246 30.122 30.300 0.114 0.000 0.869 412 R HN 0.426 nan 8.270 nan 0.000 0.445 413 N N 0.345 119.065 118.700 0.033 0.000 2.216 413 N HA -0.151 4.589 4.740 -0.001 0.000 0.183 413 N C 1.587 177.054 175.510 -0.072 0.000 1.017 413 N CA 1.160 54.198 53.050 -0.020 0.000 0.861 413 N CB -0.305 38.182 38.487 -0.001 0.000 0.986 413 N HN 0.338 nan 8.380 nan 0.000 0.428 414 Q N 0.239 120.002 119.800 -0.061 0.000 2.181 414 Q HA -0.015 4.324 4.340 -0.001 0.000 0.205 414 Q C 1.918 177.714 176.000 -0.340 0.000 0.980 414 Q CA 1.572 57.278 55.803 -0.163 0.000 0.862 414 Q CB -0.548 28.111 28.738 -0.131 0.000 0.905 414 Q HN 0.465 nan 8.270 nan 0.000 0.429 415 G N 0.247 108.797 108.800 -0.416 0.000 2.462 415 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.220 415 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.220 415 G C 0.331 174.910 174.900 -0.535 0.000 1.121 415 G CA 0.330 44.895 45.100 -0.892 0.000 0.758 415 G HN 0.245 nan 8.290 nan 0.000 0.559 419 E N 2.521 122.707 120.200 -0.024 0.000 2.529 419 E HA 0.402 4.752 4.350 -0.001 0.000 0.259 419 E C 1.279 177.928 176.600 0.081 0.000 0.966 419 E CA 2.239 58.637 56.400 -0.003 0.000 0.937 419 E CB 0.662 30.362 29.700 0.000 0.000 0.923 419 E HN 1.298 nan 8.360 nan 0.000 0.468 420 G N 3.406 112.229 108.800 0.038 0.000 2.195 420 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.224 420 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.224 420 G C 0.745 175.551 174.900 -0.158 0.000 0.990 420 G CA 0.456 45.612 45.100 0.094 0.000 0.639 420 G HN 0.522 nan 8.290 nan 0.000 0.514 421 M N 0.389 119.816 119.600 -0.289 0.000 2.429 421 M HA 0.481 4.960 4.480 -0.001 0.000 0.265 421 M C 2.311 178.422 176.300 -0.315 0.000 1.120 421 M CA 1.827 56.826 55.300 -0.502 0.000 1.173 421 M CB -0.295 31.993 32.600 -0.519 0.000 1.343 421 M HN 0.377 nan 8.290 nan 0.000 0.464 422 V N 1.923 121.677 119.914 -0.265 0.000 2.453 422 V HA -0.243 3.877 4.120 -0.001 0.000 0.252 422 V C 2.233 178.314 176.094 -0.020 0.000 1.068 422 V CA 2.391 64.588 62.300 -0.173 0.000 1.070 422 V CB -0.697 31.046 31.823 -0.134 0.000 0.664 422 V HN 0.698 nan 8.190 nan 0.000 0.461 423 E N -0.651 119.532 120.200 -0.028 0.000 2.274 423 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 423 E C 1.996 178.623 176.600 0.046 0.000 0.996 423 E CA 1.342 57.752 56.400 0.018 0.000 0.840 423 E CB -0.356 29.352 29.700 0.014 0.000 0.772 423 E HN 0.598 nan 8.360 nan 0.000 0.491 424 I N 0.465 121.055 120.570 0.033 0.000 2.480 424 I HA -0.072 4.097 4.170 -0.001 0.000 0.251 424 I C 2.216 178.435 176.117 0.170 0.000 1.124 424 I CA 0.685 62.024 61.300 0.064 0.000 1.444 424 I CB -0.326 37.679 38.000 0.007 0.000 1.098 424 I HN -0.048 nan 8.210 nan 0.000 0.428 425 F N 0.900 120.814 119.950 -0.060 0.000 2.126 425 F HA -0.316 4.209 4.527 -0.003 0.000 0.299 425 F C 2.345 178.121 175.800 -0.041 0.000 1.096 425 F CA 1.161 59.136 58.000 -0.041 0.000 1.255 425 F CB -0.224 38.755 39.000 -0.034 0.000 0.997 425 F HN 0.113 nan 8.300 nan 0.000 0.479 426 D N 0.128 120.625 120.400 0.162 0.000 2.104 426 D HA -0.209 4.431 4.640 -0.001 0.000 0.194 426 D C 2.232 178.566 176.300 0.056 0.000 0.994 426 D CA 1.532 55.581 54.000 0.081 0.000 0.830 426 D CB -0.311 40.526 40.800 0.063 0.000 0.959 426 D HN 0.278 nan 8.370 nan 0.000 0.452 427 M N -0.277 119.373 119.600 0.082 0.000 2.132 427 M HA -0.078 4.401 4.480 -0.001 0.000 0.263 427 M C 2.372 178.716 176.300 0.074 0.000 1.065 427 M CA 0.830 56.213 55.300 0.138 0.000 1.122 427 M CB -0.201 32.523 32.600 0.206 0.000 1.365 427 M HN -0.025 nan 8.290 nan 0.000 0.411 428 L N 0.163 121.363 121.223 -0.038 0.000 2.083 428 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 428 L C 2.334 179.103 176.870 -0.169 0.000 1.083 428 L CA 1.124 55.873 54.840 -0.153 0.000 0.752 428 L CB -0.528 41.377 42.059 -0.256 0.000 0.899 428 L HN 0.315 nan 8.230 nan 0.000 0.433 429 L N -0.951 120.194 121.223 -0.130 0.000 2.109 429 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 429 L C 2.856 179.674 176.870 -0.086 0.000 1.086 429 L CA 0.935 55.703 54.840 -0.121 0.000 0.760 429 L CB -0.701 41.310 42.059 -0.081 0.000 0.910 429 L HN 0.215 nan 8.230 nan 0.000 0.437 430 A N -0.037 122.756 122.820 -0.046 0.000 1.883 430 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 430 A C 2.360 179.903 177.584 -0.068 0.000 1.186 430 A CA 2.524 54.532 52.037 -0.047 0.000 0.624 430 A CB -1.042 17.932 19.000 -0.043 0.000 0.822 430 A HN 0.408 nan 8.150 nan 0.000 0.444 431 T N -0.574 113.949 114.554 -0.051 0.000 2.833 431 T HA -0.126 4.223 4.350 -0.001 0.000 0.269 431 T C 2.209 176.696 174.700 -0.356 0.000 1.054 431 T CA 1.616 63.611 62.100 -0.176 0.000 1.135 431 T CB -0.323 68.416 68.868 -0.215 0.000 0.869 431 T HN 0.545 nan 8.240 nan 0.000 0.466 432 S N 0.883 116.429 115.700 -0.257 0.000 2.368 432 S HA -0.107 4.362 4.470 -0.001 0.000 0.224 432 S C 2.345 176.890 174.600 -0.091 0.000 1.029 432 S CA 1.469 59.544 58.200 -0.207 0.000 0.988 432 S CB -0.489 62.603 63.200 -0.181 0.000 0.838 432 S HN 0.445 nan 8.310 nan 0.000 0.462 433 S N 1.340 116.995 115.700 -0.075 0.000 2.370 433 S HA -0.099 4.371 4.470 -0.001 0.000 0.226 433 S C 1.922 176.531 174.600 0.015 0.000 1.033 433 S CA 1.529 59.710 58.200 -0.031 0.000 1.011 433 S CB -0.480 62.698 63.200 -0.037 0.000 0.852 433 S HN 0.545 nan 8.310 nan 0.000 0.457 434 R N 1.277 121.787 120.500 0.017 0.000 2.066 434 R HA 0.074 4.414 4.340 -0.001 0.000 0.232 434 R C 1.836 178.289 176.300 0.256 0.000 1.131 434 R CA 1.538 57.694 56.100 0.093 0.000 0.955 434 R CB -0.984 29.360 30.300 0.072 0.000 0.851 434 R HN 0.499 nan 8.270 nan 0.000 0.432 435 F N 0.012 119.984 119.950 0.037 0.000 2.126 435 F HA -0.224 4.303 4.527 0.000 0.000 0.299 435 F C 2.618 178.438 175.800 0.034 0.000 1.096 435 F CA 1.133 59.172 58.000 0.066 0.000 1.255 435 F CB -0.204 38.858 39.000 0.104 0.000 0.997 435 F HN 0.136 nan 8.300 nan 0.000 0.479 436 R N 0.790 121.409 120.500 0.198 0.000 2.073 436 R HA -0.221 4.119 4.340 -0.001 0.000 0.234 436 R C 2.262 178.591 176.300 0.048 0.000 1.134 436 R CA 1.756 57.896 56.100 0.067 0.000 0.952 436 R CB -0.350 29.953 30.300 0.005 0.000 0.850 436 R HN 0.231 nan 8.270 nan 0.000 0.433 437 M N 0.871 120.503 119.600 0.053 0.000 2.595 437 M HA -0.005 4.475 4.480 -0.001 0.000 0.248 437 M C 1.133 177.456 176.300 0.038 0.000 1.119 437 M CA 1.258 56.577 55.300 0.031 0.000 1.079 437 M CB 0.222 32.834 32.600 0.019 0.000 1.472 437 M HN 0.338 nan 8.290 nan 0.000 0.501 438 M N -1.263 118.376 119.600 0.065 0.000 2.475 438 M HA 0.336 4.815 4.480 -0.001 0.000 0.283 438 M C -0.603 175.718 176.300 0.036 0.000 1.165 438 M CA 0.159 55.488 55.300 0.049 0.000 0.976 438 M CB -0.217 32.422 32.600 0.066 0.000 1.428 438 M HN 0.160 nan 8.290 nan 0.000 0.495 439 N N 1.430 120.155 118.700 0.040 0.000 2.708 439 N HA -0.176 4.564 4.740 -0.001 0.000 0.249 439 N C -0.527 175.011 175.510 0.048 0.000 1.097 439 N CA 0.651 53.721 53.050 0.034 0.000 0.710 439 N CB -1.625 36.871 38.487 0.016 0.000 1.032 439 N HN 0.585 nan 8.380 nan 0.000 0.551 440 L N 0.410 121.664 121.223 0.052 0.000 2.628 440 L HA -0.104 4.236 4.340 -0.001 0.000 0.292 440 L C 0.645 177.622 176.870 0.177 0.000 1.250 440 L CA 1.172 56.028 54.840 0.027 0.000 0.892 440 L CB 0.444 42.428 42.059 -0.126 0.000 1.138 440 L HN 0.144 nan 8.230 nan 0.000 0.502 441 Q N 3.241 123.091 119.800 0.083 0.000 2.215 441 Q HA 0.327 4.667 4.340 -0.001 0.000 0.256 441 Q C 0.970 176.961 176.000 -0.015 0.000 0.972 441 Q CA 0.202 56.077 55.803 0.121 0.000 0.889 441 Q CB 1.385 30.151 28.738 0.046 0.000 1.281 441 Q HN 0.858 nan 8.270 nan 0.000 0.456 442 G N 1.018 109.837 108.800 0.032 0.000 2.422 442 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.218 442 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.218 442 G C 0.933 175.767 174.900 -0.110 0.000 1.146 442 G CA 0.791 45.789 45.100 -0.171 0.000 0.769 442 G HN 0.539 nan 8.290 nan 0.000 0.547 443 E N 0.705 120.880 120.200 -0.043 0.000 2.110 443 E HA -0.047 4.302 4.350 -0.001 0.000 0.193 443 E C 2.393 178.944 176.600 -0.081 0.000 0.988 443 E CA 1.199 57.575 56.400 -0.042 0.000 0.804 443 E CB -0.114 29.581 29.700 -0.008 0.000 0.745 443 E HN 0.620 nan 8.360 nan 0.000 0.458 444 E N -0.462 119.680 120.200 -0.096 0.000 2.158 444 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 444 E C 1.694 178.183 176.600 -0.185 0.000 0.982 444 E CA 0.488 56.816 56.400 -0.120 0.000 0.823 444 E CB -0.157 29.478 29.700 -0.109 0.000 0.766 444 E HN 0.247 nan 8.360 nan 0.000 0.468 445 F N 2.096 121.792 119.950 -0.422 0.000 2.102 445 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 445 F C 2.136 177.724 175.800 -0.353 0.000 1.105 445 F CA 1.498 59.170 58.000 -0.547 0.000 1.239 445 F CB -0.519 37.797 39.000 -1.140 0.000 0.991 445 F HN -0.100 nan 8.300 nan 0.000 0.474 446 V N -1.757 117.770 119.914 -0.644 0.000 2.759 446 V HA -0.203 3.917 4.120 -0.001 0.000 0.256 446 V C 2.284 178.180 176.094 -0.331 0.000 1.080 446 V CA 1.539 63.485 62.300 -0.590 0.000 1.101 446 V CB -1.951 29.736 31.823 -0.226 0.000 0.698 446 V HN 0.549 nan 8.190 nan 0.000 0.477 447 C N 0.013 119.164 119.300 -0.249 0.000 2.500 447 C HA 0.157 4.617 4.460 -0.001 0.000 0.279 447 C C 2.701 177.601 174.990 -0.150 0.000 1.288 447 C CA 0.730 59.658 59.018 -0.149 0.000 1.710 447 C CB -0.920 26.759 27.740 -0.102 0.000 2.052 447 C HN 0.572 nan 8.230 nan 0.000 0.488 448 L N 0.978 122.090 121.223 -0.186 0.000 2.013 448 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 448 L C 2.634 179.420 176.870 -0.141 0.000 1.073 448 L CA 1.783 56.543 54.840 -0.134 0.000 0.753 448 L CB -0.719 41.272 42.059 -0.113 0.000 0.890 448 L HN 0.402 nan 8.230 nan 0.000 0.432 449 K N -0.495 119.731 120.400 -0.290 0.000 2.057 449 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 449 K C 2.387 179.002 176.600 0.024 0.000 1.049 449 K CA 1.628 57.769 56.287 -0.245 0.000 0.931 449 K CB -0.081 32.059 32.500 -0.600 0.000 0.714 449 K HN 0.073 nan 8.250 nan 0.000 0.440 450 S N 0.222 115.946 115.700 0.040 0.000 2.423 450 S HA -0.029 4.441 4.470 -0.001 0.000 0.231 450 S C 1.772 176.368 174.600 -0.006 0.000 1.014 450 S CA 0.742 58.978 58.200 0.060 0.000 0.965 450 S CB -0.173 63.008 63.200 -0.031 0.000 0.785 450 S HN 0.285 nan 8.310 nan 0.000 0.495 451 I N 0.980 121.531 120.570 -0.031 0.000 2.202 451 I HA -0.151 4.018 4.170 -0.001 0.000 0.242 451 I C 2.063 178.163 176.117 -0.028 0.000 1.091 451 I CA 1.166 62.441 61.300 -0.041 0.000 1.368 451 I CB -0.375 37.602 38.000 -0.039 0.000 1.058 451 I HN 0.291 nan 8.210 nan 0.000 0.410 452 I N 0.370 120.935 120.570 -0.010 0.000 2.194 452 I HA -0.334 3.835 4.170 -0.001 0.000 0.246 452 I C 2.519 178.642 176.117 0.010 0.000 1.093 452 I CA 1.352 62.650 61.300 -0.004 0.000 1.355 452 I CB -0.355 37.643 38.000 -0.004 0.000 1.046 452 I HN 0.267 nan 8.210 nan 0.000 0.413 453 L N 0.716 121.976 121.223 0.061 0.000 1.961 453 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 453 L C 2.297 179.187 176.870 0.034 0.000 1.072 453 L CA 1.971 56.859 54.840 0.080 0.000 0.749 453 L CB -0.493 41.624 42.059 0.096 0.000 0.889 453 L HN 0.090 nan 8.230 nan 0.000 0.432 454 L N -0.189 121.035 121.223 0.002 0.000 2.141 454 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 454 L C 2.280 179.072 176.870 -0.131 0.000 1.094 454 L CA 1.399 56.224 54.840 -0.024 0.000 0.763 454 L CB -0.663 41.359 42.059 -0.061 0.000 0.908 454 L HN 0.495 nan 8.230 nan 0.000 0.437 455 N N -0.382 118.234 118.700 -0.140 0.000 2.220 455 N HA -0.169 4.570 4.740 -0.001 0.000 0.182 455 N C 1.993 177.385 175.510 -0.196 0.000 1.023 455 N CA 1.250 54.176 53.050 -0.208 0.000 0.856 455 N CB -0.034 38.381 38.487 -0.120 0.000 0.997 455 N HN 0.211 nan 8.380 nan 0.000 0.429 456 S N -1.919 113.712 115.700 -0.115 0.000 2.469 456 S HA 0.031 4.501 4.470 -0.001 0.000 0.238 456 S C 1.653 176.163 174.600 -0.150 0.000 0.998 456 S CA 1.006 59.151 58.200 -0.091 0.000 0.957 456 S CB -0.521 62.642 63.200 -0.061 0.000 0.764 456 S HN 0.417 nan 8.310 nan 0.000 0.514 457 G N -0.253 108.402 108.800 -0.242 0.000 3.228 457 G HA2 0.257 4.217 3.960 -0.001 0.000 0.245 457 G HA3 0.257 4.217 3.960 -0.001 0.000 0.245 457 G C 0.925 175.494 174.900 -0.552 0.000 1.051 457 G CA 0.338 45.220 45.100 -0.363 0.000 0.809 457 G HN 0.364 nan 8.290 nan 0.000 0.531 458 V N 0.113 119.698 119.914 -0.549 0.000 2.667 458 V HA -0.033 4.086 4.120 -0.001 0.000 0.252 458 V C 1.918 177.755 176.094 -0.429 0.000 1.065 458 V CA 1.330 63.259 62.300 -0.618 0.000 1.083 458 V CB -0.384 31.101 31.823 -0.562 0.000 0.692 458 V HN 0.457 nan 8.190 nan 0.000 0.468 459 Y N 0.116 120.364 120.300 -0.086 0.000 2.500 459 Y HA 0.148 4.697 4.550 -0.002 0.000 0.270 459 Y C 2.055 177.955 175.900 -0.000 0.000 1.134 459 Y CA 0.774 58.879 58.100 0.008 0.000 1.293 459 Y CB -0.436 38.040 38.460 0.027 0.000 1.063 459 Y HN 0.266 nan 8.280 nan 0.000 0.534 460 T N -0.553 114.035 114.554 0.057 0.000 3.273 460 T HA 0.178 4.528 4.350 -0.001 0.000 0.254 460 T C 0.141 174.833 174.700 -0.012 0.000 1.002 460 T CA -0.130 62.015 62.100 0.075 0.000 0.913 460 T CB -1.038 67.921 68.868 0.151 0.000 1.056 460 T HN 0.121 nan 8.240 nan 0.000 0.576 461 F N 2.372 122.322 119.950 0.001 0.000 2.573 461 F HA 0.353 4.882 4.527 0.003 0.000 0.349 461 F C 0.259 176.050 175.800 -0.014 0.000 1.213 461 F CA -1.071 56.880 58.000 -0.082 0.000 1.300 461 F CB 0.202 39.193 39.000 -0.014 0.000 1.661 461 F HN 0.147 nan 8.300 nan 0.000 0.616 473 D N 0.872 121.365 120.400 0.155 0.000 2.333 473 D HA -0.048 4.592 4.640 -0.001 0.000 0.208 473 D C 1.372 177.777 176.300 0.175 0.000 0.984 473 D CA 0.782 54.861 54.000 0.132 0.000 0.873 473 D CB 0.041 40.880 40.800 0.064 0.000 0.935 473 D HN 0.378 nan 8.370 nan 0.000 0.521 474 H N 0.910 120.031 119.070 0.085 0.000 2.462 474 H HA 0.021 4.576 4.556 -0.001 0.000 0.292 474 H C 1.984 177.353 175.328 0.067 0.000 1.049 474 H CA 0.615 56.698 56.048 0.057 0.000 1.334 474 H CB 0.113 29.889 29.762 0.023 0.000 1.404 474 H HN 0.120 nan 8.280 nan 0.000 0.544 475 I N 0.393 120.890 120.570 -0.121 0.000 2.406 475 I HA -0.204 3.965 4.170 -0.001 0.000 0.249 475 I C 2.387 178.402 176.117 -0.170 0.000 1.122 475 I CA 0.643 61.822 61.300 -0.201 0.000 1.431 475 I CB -0.365 37.620 38.000 -0.026 0.000 1.087 475 I HN 0.356 nan 8.210 nan 0.000 0.424 476 H N 0.335 119.365 119.070 -0.066 0.000 2.428 476 H HA -0.005 4.550 4.556 -0.002 0.000 0.296 476 H C 2.208 177.515 175.328 -0.035 0.000 1.062 476 H CA 0.677 56.706 56.048 -0.033 0.000 1.350 476 H CB 0.119 29.889 29.762 0.013 0.000 1.403 476 H HN 0.177 nan 8.280 nan 0.000 0.533 477 R N 0.824 121.366 120.500 0.069 0.000 2.083 477 R HA -0.106 4.233 4.340 -0.001 0.000 0.237 477 R C 2.515 178.797 176.300 -0.029 0.000 1.137 477 R CA 1.009 57.123 56.100 0.025 0.000 0.951 477 R CB -1.079 29.244 30.300 0.038 0.000 0.851 477 R HN 0.283 nan 8.270 nan 0.000 0.434 478 V N 0.926 120.777 119.914 -0.106 0.000 2.427 478 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 478 V C 2.245 178.287 176.094 -0.087 0.000 1.051 478 V CA 1.340 63.573 62.300 -0.111 0.000 1.048 478 V CB -0.297 31.421 31.823 -0.175 0.000 0.666 478 V HN 0.225 nan 8.190 nan 0.000 0.456 479 L N 0.201 121.361 121.223 -0.104 0.000 2.042 479 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 479 L C 2.518 179.363 176.870 -0.040 0.000 1.076 479 L CA 2.263 57.049 54.840 -0.090 0.000 0.749 479 L CB -0.810 41.160 42.059 -0.147 0.000 0.893 479 L HN 0.364 nan 8.230 nan 0.000 0.432 480 D N -0.242 120.150 120.400 -0.014 0.000 2.123 480 D HA -0.213 4.426 4.640 -0.001 0.000 0.196 480 D C 2.100 178.398 176.300 -0.003 0.000 0.992 480 D CA 1.104 55.108 54.000 0.007 0.000 0.833 480 D CB -0.121 40.695 40.800 0.026 0.000 0.954 480 D HN 0.033 nan 8.370 nan 0.000 0.455 481 K N 0.443 120.834 120.400 -0.015 0.000 2.283 481 K HA -0.043 4.277 4.320 -0.001 0.000 0.202 481 K C 1.596 178.182 176.600 -0.024 0.000 1.048 481 K CA 0.479 56.754 56.287 -0.019 0.000 0.948 481 K CB -0.125 32.361 32.500 -0.025 0.000 0.742 481 K HN 0.052 nan 8.250 nan 0.000 0.458 482 I N 0.213 120.766 120.570 -0.029 0.000 2.480 482 I HA -0.102 4.068 4.170 -0.001 0.000 0.251 482 I C 1.688 177.796 176.117 -0.016 0.000 1.124 482 I CA 1.022 62.303 61.300 -0.031 0.000 1.444 482 I CB -1.377 36.596 38.000 -0.045 0.000 1.098 482 I HN 0.099 nan 8.210 nan 0.000 0.428 483 T N 1.234 115.783 114.554 -0.008 0.000 2.684 483 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 483 T C 1.501 176.212 174.700 0.018 0.000 1.036 483 T CA 1.749 63.853 62.100 0.007 0.000 1.148 483 T CB -0.269 68.608 68.868 0.015 0.000 0.863 483 T HN 0.254 nan 8.240 nan 0.000 0.436 484 D N 0.872 121.281 120.400 0.015 0.000 2.158 484 D HA -0.084 4.555 4.640 -0.001 0.000 0.197 484 D C 2.272 178.596 176.300 0.040 0.000 0.995 484 D CA 1.275 55.289 54.000 0.023 0.000 0.846 484 D CB -0.652 40.151 40.800 0.005 0.000 0.941 484 D HN 0.346 nan 8.370 nan 0.000 0.456 485 T N 0.775 115.343 114.554 0.023 0.000 2.857 485 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 485 T C 1.889 176.633 174.700 0.074 0.000 1.048 485 T CA 0.226 62.352 62.100 0.043 0.000 1.139 485 T CB -0.185 68.686 68.868 0.004 0.000 0.874 485 T HN -0.003 nan 8.240 nan 0.000 0.455 486 L N 1.122 122.366 121.223 0.035 0.000 1.994 486 L HA -0.008 4.331 4.340 -0.001 0.000 0.208 486 L C 2.208 179.097 176.870 0.032 0.000 1.071 486 L CA 1.398 56.249 54.840 0.019 0.000 0.745 486 L CB -0.710 41.349 42.059 0.001 0.000 0.892 486 L HN 0.199 nan 8.230 nan 0.000 0.431 487 I N -0.878 119.720 120.570 0.047 0.000 2.163 487 I HA -0.361 3.809 4.170 -0.001 0.000 0.243 487 I C 2.553 178.706 176.117 0.059 0.000 1.085 487 I CA 1.778 63.107 61.300 0.049 0.000 1.347 487 I CB -1.289 36.746 38.000 0.059 0.000 1.044 487 I HN 0.467 nan 8.210 nan 0.000 0.408 488 H N 0.968 120.038 119.070 -0.001 0.000 2.319 488 H HA -0.209 4.346 4.556 -0.001 0.000 0.297 488 H C 2.011 177.337 175.328 -0.003 0.000 1.097 488 H CA 1.853 57.900 56.048 -0.001 0.000 1.285 488 H CB -0.144 29.617 29.762 -0.003 0.000 1.368 488 H HN 0.057 nan 8.280 nan 0.000 0.495 489 L N 0.016 121.220 121.223 -0.031 0.000 2.042 489 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 489 L C 2.486 179.297 176.870 -0.098 0.000 1.076 489 L CA 1.819 56.610 54.840 -0.082 0.000 0.749 489 L CB -0.921 41.135 42.059 -0.005 0.000 0.893 489 L HN 0.504 nan 8.230 nan 0.000 0.432 490 M N -1.837 117.726 119.600 -0.061 0.000 2.132 490 M HA -0.142 4.338 4.480 -0.001 0.000 0.263 490 M C 2.309 178.568 176.300 -0.069 0.000 1.065 490 M CA 1.670 56.938 55.300 -0.053 0.000 1.122 490 M CB -0.536 32.046 32.600 -0.030 0.000 1.365 490 M HN 0.256 nan 8.290 nan 0.000 0.411 491 A N 0.574 123.345 122.820 -0.082 0.000 1.902 491 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 491 A C 2.152 179.664 177.584 -0.120 0.000 1.181 491 A CA 1.993 53.980 52.037 -0.084 0.000 0.623 491 A CB -0.648 18.312 19.000 -0.065 0.000 0.818 491 A HN 0.443 nan 8.150 nan 0.000 0.443 492 K N -0.265 120.010 120.400 -0.208 0.000 2.097 492 K HA -0.044 4.275 4.320 -0.001 0.000 0.206 492 K C 1.719 178.256 176.600 -0.105 0.000 1.049 492 K CA 1.171 57.341 56.287 -0.194 0.000 0.933 492 K CB -0.285 32.038 32.500 -0.295 0.000 0.717 492 K HN 0.371 nan 8.250 nan 0.000 0.442 493 A N 0.088 122.856 122.820 -0.087 0.000 2.252 493 A HA 0.179 4.498 4.320 -0.001 0.000 0.207 493 A C 1.129 178.687 177.584 -0.044 0.000 1.194 493 A CA 0.759 52.764 52.037 -0.053 0.000 0.809 493 A CB -0.609 18.366 19.000 -0.042 0.000 0.814 493 A HN 0.553 nan 8.150 nan 0.000 0.482 494 G N -0.984 107.787 108.800 -0.049 0.000 2.160 494 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.244 494 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.244 494 G C 0.016 174.897 174.900 -0.032 0.000 1.022 494 G CA 0.241 45.318 45.100 -0.037 0.000 0.741 494 G HN 0.442 nan 8.290 nan 0.000 0.508 495 L N 1.498 122.699 121.223 -0.037 0.000 2.397 495 L HA 0.402 4.742 4.340 -0.001 0.000 0.271 495 L C 1.716 178.567 176.870 -0.031 0.000 1.148 495 L CA 0.040 54.859 54.840 -0.035 0.000 0.825 495 L CB 0.705 42.740 42.059 -0.040 0.000 1.117 495 L HN 0.456 nan 8.230 nan 0.000 0.456 496 T N -0.468 114.067 114.554 -0.031 0.000 2.855 496 T HA 0.060 4.409 4.350 -0.001 0.000 0.314 496 T C 1.394 176.082 174.700 -0.021 0.000 1.077 496 T CA -0.529 61.557 62.100 -0.023 0.000 1.095 496 T CB 0.934 69.788 68.868 -0.023 0.000 0.987 496 T HN 0.559 nan 8.240 nan 0.000 0.546 497 L N 1.667 122.893 121.223 0.005 0.000 2.034 497 L HA -0.285 4.054 4.340 -0.001 0.000 0.217 497 L C 3.083 179.981 176.870 0.046 0.000 1.077 497 L CA 2.586 57.450 54.840 0.040 0.000 0.769 497 L CB -0.494 41.602 42.059 0.062 0.000 0.890 497 L HN 0.992 nan 8.230 nan 0.000 0.435 498 Q N -1.739 118.055 119.800 -0.009 0.000 2.311 498 Q HA -0.198 4.142 4.340 -0.001 0.000 0.203 498 Q C 1.944 177.657 176.000 -0.479 0.000 0.954 498 Q CA 0.884 56.545 55.803 -0.236 0.000 0.885 498 Q CB -0.228 28.497 28.738 -0.023 0.000 0.963 498 Q HN 0.513 nan 8.270 nan 0.000 0.471 499 Q N 0.657 120.329 119.800 -0.214 0.000 2.167 499 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 499 Q C 2.101 178.008 176.000 -0.154 0.000 0.970 499 Q CA 1.673 57.374 55.803 -0.170 0.000 0.855 499 Q CB 0.071 28.755 28.738 -0.090 0.000 0.911 499 Q HN 0.587 nan 8.270 nan 0.000 0.438 500 Q N -0.347 119.386 119.800 -0.111 0.000 2.050 500 Q HA -0.208 4.131 4.340 -0.001 0.000 0.202 500 Q C 2.133 178.119 176.000 -0.023 0.000 0.980 500 Q CA 1.616 57.393 55.803 -0.044 0.000 0.840 500 Q CB -0.367 28.375 28.738 0.008 0.000 0.898 500 Q HN 0.702 nan 8.270 nan 0.000 0.424 501 H N -0.039 119.034 119.070 0.005 0.000 2.428 501 H HA 0.013 4.568 4.556 -0.001 0.000 0.296 501 H C 1.609 176.942 175.328 0.008 0.000 1.062 501 H CA 0.929 56.982 56.048 0.008 0.000 1.350 501 H CB -0.002 29.765 29.762 0.009 0.000 1.403 501 H HN 0.281 nan 8.280 nan 0.000 0.533 502 Q N 0.825 120.453 119.800 -0.288 0.000 2.050 502 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 502 Q C 2.646 178.623 176.000 -0.038 0.000 0.980 502 Q CA 1.627 57.359 55.803 -0.119 0.000 0.840 502 Q CB -0.008 28.623 28.738 -0.179 0.000 0.898 502 Q HN 0.410 nan 8.270 nan 0.000 0.424 503 R N 0.331 120.800 120.500 -0.052 0.000 2.092 503 R HA -0.144 4.196 4.340 -0.001 0.000 0.231 503 R C 2.252 178.552 176.300 0.000 0.000 1.119 503 R CA 0.876 56.962 56.100 -0.023 0.000 0.970 503 R CB -0.223 30.058 30.300 -0.032 0.000 0.864 503 R HN 0.239 nan 8.270 nan 0.000 0.440 504 L N 0.649 121.880 121.223 0.013 0.000 2.042 504 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 504 L C 2.221 179.114 176.870 0.039 0.000 1.076 504 L CA 2.236 57.093 54.840 0.028 0.000 0.749 504 L CB -0.528 41.560 42.059 0.048 0.000 0.893 504 L HN 0.224 nan 8.230 nan 0.000 0.432 505 A N -1.062 121.789 122.820 0.052 0.000 1.898 505 A HA -0.235 4.084 4.320 -0.001 0.000 0.216 505 A C 2.171 179.784 177.584 0.048 0.000 1.181 505 A CA 1.686 53.757 52.037 0.055 0.000 0.620 505 A CB -0.606 18.436 19.000 0.070 0.000 0.819 505 A HN 0.662 nan 8.150 nan 0.000 0.442 506 Q N -0.337 119.487 119.800 0.039 0.000 2.135 506 Q HA -0.100 4.239 4.340 -0.001 0.000 0.204 506 Q C 2.026 178.064 176.000 0.064 0.000 0.981 506 Q CA 1.454 57.284 55.803 0.045 0.000 0.856 506 Q CB -0.341 28.417 28.738 0.032 0.000 0.902 506 Q HN 0.666 nan 8.270 nan 0.000 0.425 507 L N -0.347 120.904 121.223 0.047 0.000 2.072 507 L HA -0.155 4.184 4.340 -0.001 0.000 0.205 507 L C 1.941 178.854 176.870 0.072 0.000 1.079 507 L CA 0.443 55.312 54.840 0.050 0.000 0.752 507 L CB -0.223 41.834 42.059 -0.004 0.000 0.906 507 L HN 0.250 nan 8.230 nan 0.000 0.436 508 L N -0.822 120.434 121.223 0.056 0.000 2.201 508 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 508 L C 2.232 179.145 176.870 0.072 0.000 1.105 508 L CA 1.350 56.225 54.840 0.058 0.000 0.775 508 L CB -0.814 41.274 42.059 0.048 0.000 0.913 508 L HN 0.153 nan 8.230 nan 0.000 0.440 509 L N -1.016 120.251 121.223 0.074 0.000 2.217 509 L HA -0.072 4.268 4.340 -0.001 0.000 0.211 509 L C 2.292 179.222 176.870 0.101 0.000 1.107 509 L CA 1.318 56.202 54.840 0.074 0.000 0.783 509 L CB -0.567 41.526 42.059 0.057 0.000 0.919 509 L HN 0.179 nan 8.230 nan 0.000 0.442 510 I N -1.190 119.462 120.570 0.136 0.000 2.493 510 I HA -0.282 3.887 4.170 -0.001 0.000 0.254 510 I C 2.109 178.334 176.117 0.180 0.000 1.160 510 I CA 0.835 62.252 61.300 0.195 0.000 1.445 510 I CB -0.256 37.925 38.000 0.300 0.000 1.086 510 I HN 0.217 nan 8.210 nan 0.000 0.433 511 L N -0.008 121.296 121.223 0.136 0.000 2.191 511 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 511 L C 2.740 179.657 176.870 0.078 0.000 1.103 511 L CA 1.192 56.089 54.840 0.095 0.000 0.769 511 L CB -0.697 41.405 42.059 0.072 0.000 0.908 511 L HN 0.286 nan 8.230 nan 0.000 0.438 512 S N -0.244 115.512 115.700 0.094 0.000 2.368 512 S HA -0.288 4.181 4.470 -0.001 0.000 0.225 512 S C 2.096 176.771 174.600 0.126 0.000 1.030 512 S CA 1.789 60.045 58.200 0.092 0.000 0.999 512 S CB -0.248 63.000 63.200 0.080 0.000 0.844 512 S HN 0.665 nan 8.310 nan 0.000 0.459 513 H N 0.915 120.010 119.070 0.041 0.000 2.403 513 H HA 0.209 4.763 4.556 -0.004 0.000 0.298 513 H C 1.818 177.184 175.328 0.064 0.000 1.059 513 H CA 1.745 57.820 56.048 0.045 0.000 1.363 513 H CB -0.480 29.285 29.762 0.004 0.000 1.410 513 H HN 0.479 nan 8.280 nan 0.000 0.528 514 I N 0.080 120.547 120.570 -0.172 0.000 2.286 514 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 514 I C 2.584 178.619 176.117 -0.136 0.000 1.115 514 I CA 1.448 62.619 61.300 -0.214 0.000 1.392 514 I CB -0.321 37.627 38.000 -0.087 0.000 1.065 514 I HN 0.215 nan 8.210 nan 0.000 0.418 515 R N 0.788 121.261 120.500 -0.046 0.000 2.081 515 R HA -0.241 4.099 4.340 -0.001 0.000 0.235 515 R C 2.394 178.684 176.300 -0.016 0.000 1.131 515 R CA 1.845 57.930 56.100 -0.025 0.000 0.960 515 R CB -0.728 29.586 30.300 0.024 0.000 0.856 515 R HN 0.401 nan 8.270 nan 0.000 0.436 516 H N -0.176 118.854 119.070 -0.066 0.000 2.290 516 H HA -0.074 4.475 4.556 -0.011 0.000 0.298 516 H C 1.856 177.131 175.328 -0.088 0.000 1.087 516 H CA 2.716 58.738 56.048 -0.043 0.000 1.291 516 H CB -0.140 29.637 29.762 0.026 0.000 1.369 516 H HN 0.189 nan 8.280 nan 0.000 0.492 517 M N -0.803 118.699 119.600 -0.164 0.000 2.108 517 M HA -0.225 4.254 4.480 -0.001 0.000 0.261 517 M C 2.667 178.835 176.300 -0.221 0.000 1.066 517 M CA 1.806 56.973 55.300 -0.222 0.000 1.107 517 M CB -0.362 32.076 32.600 -0.270 0.000 1.356 517 M HN 0.333 nan 8.290 nan 0.000 0.406 518 S N 0.573 116.142 115.700 -0.217 0.000 2.370 518 S HA -0.185 4.284 4.470 -0.001 0.000 0.226 518 S C 1.428 175.887 174.600 -0.236 0.000 1.033 518 S CA 2.066 60.116 58.200 -0.250 0.000 1.011 518 S CB -0.466 62.585 63.200 -0.248 0.000 0.852 518 S HN 0.545 nan 8.310 nan 0.000 0.457 519 N N 0.134 118.717 118.700 -0.196 0.000 2.188 519 N HA -0.040 4.700 4.740 -0.001 0.000 0.184 519 N C 1.866 177.278 175.510 -0.163 0.000 1.018 519 N CA 0.997 53.952 53.050 -0.157 0.000 0.858 519 N CB 0.002 38.416 38.487 -0.122 0.000 0.989 519 N HN 0.236 nan 8.380 nan 0.000 0.426 520 K N 0.513 120.777 120.400 -0.227 0.000 2.057 520 K HA -0.004 4.316 4.320 -0.001 0.000 0.206 520 K C 2.132 178.693 176.600 -0.065 0.000 1.050 520 K CA 0.983 57.176 56.287 -0.157 0.000 0.935 520 K CB -0.788 31.588 32.500 -0.206 0.000 0.715 520 K HN 0.231 nan 8.250 nan 0.000 0.439 521 G N 1.230 109.973 108.800 -0.095 0.000 2.422 521 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 521 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 521 G C 1.555 176.449 174.900 -0.009 0.000 1.146 521 G CA 0.489 45.564 45.100 -0.042 0.000 0.769 521 G HN 0.113 nan 8.290 nan 0.000 0.547 522 M N 0.073 119.614 119.600 -0.099 0.000 2.175 522 M HA 0.007 4.487 4.480 -0.001 0.000 0.264 522 M C 2.322 178.645 176.300 0.037 0.000 1.063 522 M CA 1.136 56.388 55.300 -0.080 0.000 1.119 522 M CB -0.615 31.837 32.600 -0.247 0.000 1.377 522 M HN 0.231 nan 8.290 nan 0.000 0.415 523 E N -0.671 119.548 120.200 0.032 0.000 2.208 523 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 523 E C 2.032 178.720 176.600 0.146 0.000 0.988 523 E CA 0.825 57.273 56.400 0.079 0.000 0.828 523 E CB -0.144 29.580 29.700 0.040 0.000 0.763 523 E HN 0.437 nan 8.360 nan 0.000 0.478 524 H N -0.335 118.763 119.070 0.046 0.000 2.363 524 H HA -0.080 4.473 4.556 -0.004 0.000 0.301 524 H C 2.008 177.373 175.328 0.062 0.000 1.074 524 H CA 1.320 57.395 56.048 0.045 0.000 1.354 524 H CB 0.056 29.828 29.762 0.017 0.000 1.397 524 H HN 0.239 nan 8.280 nan 0.000 0.516 525 L N 0.730 122.034 121.223 0.135 0.000 2.046 525 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 525 L C 2.323 179.227 176.870 0.058 0.000 1.077 525 L CA 1.670 56.569 54.840 0.098 0.000 0.747 525 L CB -1.359 40.807 42.059 0.179 0.000 0.896 525 L HN 0.243 nan 8.230 nan 0.000 0.432 526 Y N -0.688 119.606 120.300 -0.010 0.000 2.224 526 Y HA -0.268 4.289 4.550 0.012 0.000 0.289 526 Y C 2.925 178.790 175.900 -0.058 0.000 1.146 526 Y CA 1.994 60.086 58.100 -0.014 0.000 1.182 526 Y CB -0.252 38.214 38.460 0.010 0.000 0.983 526 Y HN 0.372 nan 8.280 nan 0.000 0.524 527 S N -0.383 115.311 115.700 -0.011 0.000 2.356 527 S HA -0.200 4.269 4.470 -0.001 0.000 0.223 527 S C 2.014 176.488 174.600 -0.211 0.000 1.032 527 S CA 1.624 59.752 58.200 -0.120 0.000 1.005 527 S CB -0.312 62.811 63.200 -0.129 0.000 0.867 527 S HN 0.459 nan 8.310 nan 0.000 0.449 528 M N 1.736 121.183 119.600 -0.255 0.000 2.082 528 M HA -0.000 4.479 4.480 -0.001 0.000 0.258 528 M C 1.373 177.576 176.300 -0.162 0.000 1.069 528 M CA 1.290 56.466 55.300 -0.207 0.000 1.102 528 M CB -1.654 30.835 32.600 -0.185 0.000 1.336 528 M HN 0.377 nan 8.290 nan 0.000 0.404 532 N N 1.603 120.249 118.700 -0.090 0.000 2.716 532 N HA -0.172 4.568 4.740 -0.001 0.000 0.250 532 N C 0.853 176.331 175.510 -0.054 0.000 1.033 532 N CA 0.968 53.977 53.050 -0.067 0.000 0.727 532 N CB -0.967 37.489 38.487 -0.053 0.000 0.950 532 N HN 0.254 nan 8.380 nan 0.000 0.541 533 V N -2.742 117.135 119.914 -0.062 0.000 2.951 533 V HA 0.257 4.376 4.120 -0.001 0.000 0.255 533 V C 0.828 176.902 176.094 -0.033 0.000 1.088 533 V CA 1.280 63.552 62.300 -0.047 0.000 1.109 533 V CB 0.734 32.523 31.823 -0.056 0.000 0.724 533 V HN 0.142 nan 8.190 nan 0.000 0.471 534 V N 0.584 120.476 119.914 -0.037 0.000 3.000 534 V HA 0.605 4.725 4.120 -0.001 0.000 0.300 534 V C -2.761 173.317 176.094 -0.026 0.000 1.251 534 V CA -1.385 60.901 62.300 -0.023 0.000 0.972 534 V CB 2.324 34.138 31.823 -0.015 0.000 1.065 534 V HN 0.439 nan 8.190 nan 0.000 0.431 535 P HA 0.532 nan 4.420 nan 0.000 0.276 535 P C -1.389 175.902 177.300 -0.016 0.000 1.244 535 P CA -0.360 62.729 63.100 -0.019 0.000 0.801 535 P CB 0.597 32.289 31.700 -0.012 0.000 1.006 536 L N 0.783 121.994 121.223 -0.019 0.000 2.409 536 L HA 0.282 4.622 4.340 -0.001 0.000 0.272 536 L C 0.279 177.136 176.870 -0.022 0.000 0.980 536 L CA -0.884 53.945 54.840 -0.019 0.000 0.826 536 L CB 2.001 44.048 42.059 -0.020 0.000 1.268 536 L HN 0.503 nan 8.230 nan 0.000 0.407 537 S N 0.347 116.032 115.700 -0.025 0.000 2.561 537 S HA -0.052 4.418 4.470 -0.001 0.000 0.294 537 S C 0.689 175.267 174.600 -0.037 0.000 1.294 537 S CA -0.481 57.702 58.200 -0.028 0.000 1.055 537 S CB 0.646 63.827 63.200 -0.032 0.000 0.819 537 S HN 0.590 nan 8.310 nan 0.000 0.503 538 D N 1.023 121.406 120.400 -0.028 0.000 2.265 538 D HA -0.101 4.539 4.640 -0.001 0.000 0.208 538 D C 1.610 177.885 176.300 -0.041 0.000 0.977 538 D CA 0.758 54.742 54.000 -0.026 0.000 0.871 538 D CB -0.279 40.512 40.800 -0.015 0.000 0.925 538 D HN 0.504 nan 8.370 nan 0.000 0.485 539 L N 0.694 121.882 121.223 -0.059 0.000 1.988 539 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 539 L C 2.220 178.996 176.870 -0.157 0.000 1.071 539 L CA 1.387 56.172 54.840 -0.092 0.000 0.744 539 L CB -0.933 41.071 42.059 -0.092 0.000 0.893 539 L HN -0.012 nan 8.230 nan 0.000 0.433 540 L N -1.161 119.956 121.223 -0.178 0.000 2.043 540 L HA -0.268 4.072 4.340 -0.001 0.000 0.212 540 L C 2.508 179.295 176.870 -0.138 0.000 1.075 540 L CA 1.083 55.779 54.840 -0.240 0.000 0.752 540 L CB -0.435 41.528 42.059 -0.161 0.000 0.891 540 L HN 0.346 nan 8.230 nan 0.000 0.432 541 L N 0.146 121.329 121.223 -0.066 0.000 2.131 541 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 541 L C 2.484 179.361 176.870 0.011 0.000 1.092 541 L CA 2.083 56.917 54.840 -0.011 0.000 0.759 541 L CB -0.547 41.508 42.059 -0.007 0.000 0.903 541 L HN 0.413 nan 8.230 nan 0.000 0.435 542 E N -1.896 118.292 120.200 -0.021 0.000 2.216 542 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 542 E C 1.946 178.560 176.600 0.023 0.000 0.988 542 E CA 0.883 57.288 56.400 0.008 0.000 0.834 542 E CB -0.209 29.488 29.700 -0.005 0.000 0.772 542 E HN 0.235 nan 8.360 nan 0.000 0.479 543 M N 0.350 119.906 119.600 -0.072 0.000 2.086 543 M HA -0.050 4.429 4.480 -0.001 0.000 0.261 543 M C 2.080 178.545 176.300 0.275 0.000 1.067 543 M CA 0.996 56.269 55.300 -0.045 0.000 1.116 543 M CB -1.035 31.122 32.600 -0.738 0.000 1.348 543 M HN 0.268 nan 8.290 nan 0.000 0.407 544 L N 1.043 122.391 121.223 0.208 0.000 2.012 544 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 544 L C 1.892 178.928 176.870 0.277 0.000 1.073 544 L CA 2.072 57.079 54.840 0.278 0.000 0.748 544 L CB -1.447 40.754 42.059 0.237 0.000 0.891 544 L HN 0.269 nan 8.230 nan 0.000 0.431 545 D N -0.393 120.129 120.400 0.203 0.000 2.182 545 D HA -0.150 4.490 4.640 -0.001 0.000 0.201 545 D C 2.199 178.600 176.300 0.169 0.000 0.986 545 D CA 1.302 55.404 54.000 0.171 0.000 0.847 545 D CB -0.005 40.867 40.800 0.121 0.000 0.942 545 D HN 0.382 nan 8.370 nan 0.000 0.467 546 A N 0.645 123.585 122.820 0.201 0.000 1.908 546 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 546 A C 0.902 178.547 177.584 0.101 0.000 1.181 546 A CA 1.235 53.369 52.037 0.161 0.000 0.627 546 A CB -0.721 18.396 19.000 0.196 0.000 0.818 546 A HN 0.274 nan 8.150 nan 0.000 0.445 547 H N -1.744 117.393 119.070 0.112 0.000 2.603 547 H HA 0.634 5.186 4.556 -0.007 0.000 0.370 547 H C -0.109 175.235 175.328 0.028 0.000 1.225 547 H CA 0.233 56.320 56.048 0.064 0.000 1.410 547 H CB 0.453 30.256 29.762 0.068 0.000 1.495 547 H HN 0.245 nan 8.280 nan 0.000 0.602 548 R N 1.101 121.652 120.500 0.085 0.000 2.514 548 R HA 0.396 4.736 4.340 -0.001 0.000 0.296 548 R C -1.375 174.847 176.300 -0.130 0.000 1.012 548 R CA -0.528 55.562 56.100 -0.017 0.000 0.897 548 R CB 1.123 31.429 30.300 0.010 0.000 1.184 548 R HN 0.306 nan 8.270 nan 0.000 0.440 549 L N 1.284 122.276 121.223 -0.385 0.000 2.256 549 L HA 0.583 4.922 4.340 -0.001 0.000 0.261 549 L C 0.245 176.893 176.870 -0.370 0.000 1.022 549 L CA -0.756 53.770 54.840 -0.523 0.000 0.828 549 L CB 1.221 42.683 42.059 -0.995 0.000 1.374 549 L HN 0.652 nan 8.230 nan 0.000 0.436 550 H N 0.000 118.926 119.070 -0.240 0.000 2.539 550 H HA 0.000 4.566 4.556 0.016 0.000 0.296 550 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 550 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496