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 1czy_1_B DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFPR KRQEAVAGRI PAIFSPAFYT DATA SEQUENCE SRYGYKMCLR IYLNGDGTGR GTHLSLFFVV MKGPNDALLR WPFNQKVTLM DATA SEQUENCE LLDQNNREHV IDAFRPDVTS SSFQRPVNDM NIASGCPLFC PVSKMEAKNS DATA SEQUENCE YVRDDAIFIK AIVDLTGL 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 334 A HA 0.000 nan 4.320 nan 0.000 0.244 334 A C 0.000 177.585 177.584 0.002 0.000 1.274 334 A CA 0.000 52.037 52.037 0.000 0.000 0.836 334 A CB 0.000 19.000 19.000 0.001 0.000 0.831 335 M N 0.413 120.015 119.600 0.004 0.000 2.149 335 M HA 0.344 4.833 4.480 0.015 0.000 0.261 335 M C 2.425 178.729 176.300 0.007 0.000 1.064 335 M CA 2.972 58.275 55.300 0.006 0.000 1.102 335 M CB -2.245 30.358 32.600 0.006 0.000 1.369 335 M HN 1.688 nan 8.290 nan 0.000 0.408 336 A N 1.067 123.890 122.820 0.005 0.000 1.858 336 A HA 0.006 4.335 4.320 0.015 0.000 0.216 336 A C 2.144 179.732 177.584 0.005 0.000 1.190 336 A CA 2.732 54.773 52.037 0.005 0.000 0.617 336 A CB -1.802 17.200 19.000 0.003 0.000 0.827 336 A HN 0.872 nan 8.150 nan 0.000 0.443 337 D N -0.399 120.002 120.400 0.002 0.000 2.123 337 D HA -0.103 4.546 4.640 0.015 0.000 0.196 337 D C 1.945 178.249 176.300 0.006 0.000 0.992 337 D CA 1.730 55.730 54.000 0.000 0.000 0.833 337 D CB -0.527 40.271 40.800 -0.003 0.000 0.954 337 D HN 0.352 nan 8.370 nan 0.000 0.455 338 L N 0.684 121.912 121.223 0.008 0.000 2.046 338 L HA 0.059 4.408 4.340 0.015 0.000 0.208 338 L C 2.889 179.769 176.870 0.017 0.000 1.077 338 L CA 2.968 57.815 54.840 0.012 0.000 0.747 338 L CB -0.817 41.249 42.059 0.011 0.000 0.896 338 L HN 0.416 nan 8.230 nan 0.000 0.432 339 E N -1.033 119.177 120.200 0.016 0.000 2.150 339 E HA -0.184 4.175 4.350 0.015 0.000 0.193 339 E C 2.113 178.727 176.600 0.024 0.000 0.985 339 E CA 1.686 58.098 56.400 0.021 0.000 0.814 339 E CB -1.211 28.501 29.700 0.020 0.000 0.752 339 E HN 0.724 nan 8.360 nan 0.000 0.466 340 Q N -0.186 119.625 119.800 0.018 0.000 2.119 340 Q HA -0.022 4.327 4.340 0.015 0.000 0.201 340 Q C 2.625 178.638 176.000 0.022 0.000 0.972 340 Q CA 2.953 58.766 55.803 0.017 0.000 0.847 340 Q CB -1.257 27.484 28.738 0.005 0.000 0.903 340 Q HN 0.848 nan 8.270 nan 0.000 0.433 341 K N 0.099 120.512 120.400 0.021 0.000 2.057 341 K HA 0.085 4.414 4.320 0.015 0.000 0.207 341 K C 2.442 179.066 176.600 0.041 0.000 1.049 341 K CA 1.387 57.691 56.287 0.029 0.000 0.931 341 K CB -1.100 31.415 32.500 0.024 0.000 0.714 341 K HN 0.466 nan 8.250 nan 0.000 0.440 342 V N 0.888 120.825 119.914 0.038 0.000 2.343 342 V HA -0.208 3.921 4.120 0.015 0.000 0.247 342 V C 2.518 178.646 176.094 0.056 0.000 1.051 342 V CA 1.551 63.878 62.300 0.045 0.000 1.036 342 V CB -0.449 31.397 31.823 0.038 0.000 0.654 342 V HN 0.435 nan 8.190 nan 0.000 0.451 343 L N 0.680 121.935 121.223 0.054 0.000 2.083 343 L HA -0.117 4.232 4.340 0.015 0.000 0.209 343 L C 2.862 179.779 176.870 0.078 0.000 1.083 343 L CA 2.449 57.328 54.840 0.066 0.000 0.752 343 L CB -1.376 40.719 42.059 0.060 0.000 0.899 343 L HN 0.528 nan 8.230 nan 0.000 0.433 344 E N -0.728 119.512 120.200 0.066 0.000 2.072 344 E HA -0.200 4.159 4.350 0.015 0.000 0.191 344 E C 2.099 178.761 176.600 0.105 0.000 0.985 344 E CA 1.649 58.092 56.400 0.071 0.000 0.801 344 E CB -0.706 29.021 29.700 0.046 0.000 0.750 344 E HN 0.531 nan 8.360 nan 0.000 0.452 345 M N -0.155 119.506 119.600 0.102 0.000 2.117 345 M HA -0.106 4.383 4.480 0.015 0.000 0.262 345 M C 2.504 178.884 176.300 0.133 0.000 1.065 345 M CA 2.018 57.391 55.300 0.123 0.000 1.114 345 M CB -0.137 32.519 32.600 0.093 0.000 1.361 345 M HN 0.506 nan 8.290 nan 0.000 0.408 346 E N 0.419 120.686 120.200 0.112 0.000 2.265 346 E HA -0.162 4.197 4.350 0.015 0.000 0.196 346 E C 1.613 178.296 176.600 0.138 0.000 0.996 346 E CA 1.213 57.680 56.400 0.112 0.000 0.832 346 E CB 0.127 29.881 29.700 0.091 0.000 0.756 346 E HN 0.500 nan 8.360 nan 0.000 0.491 347 A N 0.726 123.645 122.820 0.165 0.000 2.169 347 A HA 0.102 4.431 4.320 0.015 0.000 0.210 347 A C 1.102 178.870 177.584 0.305 0.000 1.168 347 A CA 0.310 52.487 52.037 0.233 0.000 0.813 347 A CB 0.017 19.174 19.000 0.263 0.000 0.861 347 A HN 0.297 nan 8.150 nan 0.000 0.481 348 S N 0.843 116.675 115.700 0.220 0.000 2.568 348 S HA 0.403 4.882 4.470 0.015 0.000 0.282 348 S C 0.227 174.921 174.600 0.158 0.000 1.338 348 S CA 0.420 58.721 58.200 0.167 0.000 1.045 348 S CB 0.360 63.638 63.200 0.130 0.000 0.873 348 S HN 0.846 nan 8.310 nan 0.000 0.516 349 T N -0.697 113.898 114.554 0.068 0.000 2.906 349 T HA 0.600 4.959 4.350 0.015 0.000 0.295 349 T C -1.090 173.552 174.700 -0.097 0.000 1.075 349 T CA -0.774 61.407 62.100 0.134 0.000 1.005 349 T CB 0.978 69.996 68.868 0.249 0.000 1.136 349 T HN 0.607 nan 8.240 nan 0.000 0.498 350 Y N 0.709 121.144 120.300 0.224 0.000 2.672 350 Y HA 0.303 4.858 4.550 0.009 0.000 0.272 350 Y C 0.426 176.431 175.900 0.175 0.000 1.055 350 Y CA -0.991 57.225 58.100 0.194 0.000 1.151 350 Y CB 0.481 38.961 38.460 0.033 0.000 1.190 350 Y HN 0.830 nan 8.280 nan 0.000 0.574 351 D N -2.263 118.307 120.400 0.284 0.000 2.636 351 D HA 0.224 4.873 4.640 0.015 0.000 0.270 351 D C 1.518 177.955 176.300 0.227 0.000 1.430 351 D CA 0.189 54.322 54.000 0.222 0.000 0.796 351 D CB 0.150 41.050 40.800 0.167 0.000 1.117 351 D HN 0.252 nan 8.370 nan 0.000 0.480 352 G N -0.157 108.833 108.800 0.316 0.000 2.175 352 G HA2 -0.249 3.720 3.960 0.015 0.000 0.265 352 G HA3 -0.249 3.720 3.960 0.015 0.000 0.265 352 G C 0.032 175.119 174.900 0.311 0.000 0.979 352 G CA 0.557 45.883 45.100 0.378 0.000 0.663 352 G HN 0.461 nan 8.290 nan 0.000 0.533 353 V N 0.371 120.405 119.914 0.200 0.000 2.417 353 V HA 0.775 4.904 4.120 0.015 0.000 0.291 353 V C -0.485 175.613 176.094 0.006 0.000 1.024 353 V CA -0.806 61.540 62.300 0.077 0.000 0.861 353 V CB 1.646 33.506 31.823 0.063 0.000 0.985 353 V HN 0.364 nan 8.190 nan 0.000 0.436 354 F N 5.630 125.351 119.950 -0.382 0.000 2.569 354 F HA 0.721 5.255 4.527 0.012 0.000 0.312 354 F C -0.793 174.876 175.800 -0.218 0.000 1.109 354 F CA -0.931 56.775 58.000 -0.491 0.000 0.919 354 F CB 1.625 39.836 39.000 -1.315 0.000 1.211 354 F HN 0.330 nan 8.300 nan 0.000 0.446 355 I N 4.923 125.061 120.570 -0.720 0.000 2.418 355 I HA 0.171 4.350 4.170 0.015 0.000 0.287 355 I C -1.684 174.067 176.117 -0.610 0.000 1.008 355 I CA -0.649 60.409 61.300 -0.403 0.000 1.104 355 I CB 1.467 39.378 38.000 -0.149 0.000 1.264 355 I HN 0.601 nan 8.210 nan 0.000 0.438 356 W N 8.655 129.666 121.300 -0.483 0.000 2.278 356 W HA 0.369 5.038 4.660 0.015 0.000 0.317 356 W C -0.388 176.027 176.519 -0.173 0.000 1.030 356 W CA -1.506 55.649 57.345 -0.316 0.000 1.334 356 W CB 0.897 30.363 29.460 0.010 0.000 1.215 356 W HN 0.324 nan 8.180 nan 0.000 0.405 357 K N 7.011 127.370 120.400 -0.068 0.000 2.262 357 K HA 0.365 4.694 4.320 0.015 0.000 0.282 357 K C -0.631 175.701 176.600 -0.446 0.000 1.066 357 K CA -0.307 55.693 56.287 -0.478 0.000 0.901 357 K CB 0.356 32.592 32.500 -0.441 0.000 1.089 357 K HN 0.540 nan 8.250 nan 0.000 0.476 358 I N 4.009 124.223 120.570 -0.593 0.000 2.337 358 I HA 0.105 4.284 4.170 0.015 0.000 0.285 358 I C -0.089 175.873 176.117 -0.258 0.000 1.041 358 I CA -0.417 60.610 61.300 -0.455 0.000 1.199 358 I CB 1.560 39.217 38.000 -0.571 0.000 1.370 358 I HN 0.584 nan 8.210 nan 0.000 0.470 359 S N 3.579 119.185 115.700 -0.157 0.000 2.681 359 S HA 0.173 4.652 4.470 0.015 0.000 0.270 359 S C 0.184 174.776 174.600 -0.013 0.000 1.209 359 S CA -0.418 57.734 58.200 -0.080 0.000 0.988 359 S CB 0.591 63.757 63.200 -0.056 0.000 1.006 359 S HN 0.712 nan 8.310 nan 0.000 0.558 360 D N -0.098 120.310 120.400 0.013 0.000 2.751 360 D HA -0.177 4.472 4.640 0.015 0.000 0.233 360 D C 0.183 176.497 176.300 0.023 0.000 1.149 360 D CA 0.371 54.381 54.000 0.017 0.000 0.682 360 D CB -1.345 39.453 40.800 -0.004 0.000 1.068 360 D HN 0.468 nan 8.370 nan 0.000 0.429 361 F N -0.045 119.858 119.950 -0.078 0.000 2.065 361 F HA -0.124 4.411 4.527 0.014 0.000 0.298 361 F C 0.151 175.922 175.800 -0.048 0.000 1.112 361 F CA 2.307 60.260 58.000 -0.079 0.000 1.212 361 F CB -1.422 37.531 39.000 -0.079 0.000 0.975 361 F HN 0.221 nan 8.300 nan 0.000 0.476 362 P HA -0.252 nan 4.420 nan 0.000 0.215 362 P C 1.916 179.076 177.300 -0.234 0.000 1.157 362 P CA 2.727 65.691 63.100 -0.227 0.000 0.868 362 P CB -0.510 31.167 31.700 -0.038 0.000 0.788 363 R N -0.343 120.071 120.500 -0.143 0.000 2.070 363 R HA -0.159 4.190 4.340 0.015 0.000 0.233 363 R C 2.508 178.723 176.300 -0.142 0.000 1.137 363 R CA 2.269 58.303 56.100 -0.111 0.000 0.945 363 R CB -0.595 29.669 30.300 -0.061 0.000 0.845 363 R HN 0.227 nan 8.270 nan 0.000 0.430 364 K N -0.164 120.138 120.400 -0.163 0.000 2.147 364 K HA -0.115 4.214 4.320 0.015 0.000 0.205 364 K C 2.313 178.781 176.600 -0.219 0.000 1.049 364 K CA 0.848 57.044 56.287 -0.153 0.000 0.936 364 K CB -0.140 32.288 32.500 -0.121 0.000 0.722 364 K HN 0.071 nan 8.250 nan 0.000 0.446 365 R N 1.094 121.354 120.500 -0.400 0.000 2.092 365 R HA -0.096 4.253 4.340 0.015 0.000 0.231 365 R C 2.116 178.278 176.300 -0.230 0.000 1.119 365 R CA 1.397 57.233 56.100 -0.440 0.000 0.970 365 R CB -0.069 29.726 30.300 -0.842 0.000 0.864 365 R HN 0.215 nan 8.270 nan 0.000 0.440 366 Q N 0.835 120.520 119.800 -0.191 0.000 2.083 366 Q HA -0.101 4.248 4.340 0.015 0.000 0.198 366 Q C 1.767 177.722 176.000 -0.076 0.000 0.969 366 Q CA 1.386 57.122 55.803 -0.111 0.000 0.838 366 Q CB -0.019 28.665 28.738 -0.090 0.000 0.900 366 Q HN 0.464 nan 8.270 nan 0.000 0.436 367 E N -0.111 120.042 120.200 -0.078 0.000 2.209 367 E HA -0.164 4.195 4.350 0.015 0.000 0.196 367 E C 1.727 178.305 176.600 -0.037 0.000 0.993 367 E CA 0.943 57.313 56.400 -0.050 0.000 0.819 367 E CB -0.018 29.653 29.700 -0.047 0.000 0.745 367 E HN 0.312 nan 8.360 nan 0.000 0.477 368 A N 0.917 123.709 122.820 -0.047 0.000 1.874 368 A HA -0.069 4.260 4.320 0.015 0.000 0.214 368 A C 2.500 180.084 177.584 0.000 0.000 1.189 368 A CA 0.696 52.725 52.037 -0.013 0.000 0.615 368 A CB -0.525 18.468 19.000 -0.012 0.000 0.830 368 A HN 0.102 nan 8.150 nan 0.000 0.443 369 V N 0.154 120.056 119.914 -0.020 0.000 2.469 369 V HA -0.248 3.880 4.120 0.015 0.000 0.251 369 V C 2.868 178.959 176.094 -0.006 0.000 1.064 369 V CA 1.914 64.207 62.300 -0.011 0.000 1.066 369 V CB -1.094 30.713 31.823 -0.027 0.000 0.667 369 V HN 0.589 nan 8.190 nan 0.000 0.461 370 A N -0.814 121.999 122.820 -0.012 0.000 2.167 370 A HA 0.340 4.669 4.320 0.015 0.000 0.214 370 A C 2.105 179.690 177.584 0.001 0.000 1.151 370 A CA 1.215 53.248 52.037 -0.008 0.000 0.735 370 A CB -0.422 18.570 19.000 -0.014 0.000 0.802 370 A HN 1.208 nan 8.150 nan 0.000 0.467 371 G N -0.846 107.958 108.800 0.007 0.000 2.176 371 G HA2 -0.302 3.667 3.960 0.015 0.000 0.253 371 G HA3 -0.302 3.667 3.960 0.015 0.000 0.253 371 G C 1.095 176.002 174.900 0.012 0.000 0.979 371 G CA 0.616 45.726 45.100 0.017 0.000 0.641 371 G HN 0.538 nan 8.290 nan 0.000 0.530 372 R N -0.299 120.203 120.500 0.003 0.000 2.073 372 R HA 0.216 4.565 4.340 0.015 0.000 0.229 372 R C 1.025 177.325 176.300 -0.000 0.000 1.120 372 R CA 1.277 57.377 56.100 0.000 0.000 0.967 372 R CB 0.135 30.432 30.300 -0.006 0.000 0.862 372 R HN 0.498 nan 8.270 nan 0.000 0.436 373 I N 1.299 121.865 120.570 -0.006 0.000 2.623 373 I HA 0.184 4.363 4.170 0.015 0.000 0.275 373 I C -2.104 174.000 176.117 -0.022 0.000 1.108 373 I CA -1.833 59.458 61.300 -0.015 0.000 1.120 373 I CB 2.152 40.141 38.000 -0.018 0.000 1.249 373 I HN -0.200 nan 8.210 nan 0.000 0.500 374 P HA -0.096 nan 4.420 nan 0.000 0.215 374 P C 0.393 177.627 177.300 -0.110 0.000 1.153 374 P CA 0.996 64.118 63.100 0.037 0.000 0.853 374 P CB 0.415 32.186 31.700 0.118 0.000 0.788 375 A N -1.455 121.174 122.820 -0.318 0.000 2.479 375 A HA 0.744 5.073 4.320 0.015 0.000 0.296 375 A C -1.162 176.230 177.584 -0.320 0.000 1.121 375 A CA -0.633 51.054 52.037 -0.584 0.000 0.743 375 A CB 1.099 19.332 19.000 -1.278 0.000 1.323 375 A HN -0.096 nan 8.150 nan 0.000 0.415 376 I N 0.091 120.509 120.570 -0.252 0.000 2.619 376 I HA 0.429 4.608 4.170 0.015 0.000 0.292 376 I C -1.383 174.747 176.117 0.022 0.000 1.100 376 I CA -0.219 61.079 61.300 -0.003 0.000 1.043 376 I CB 2.081 40.185 38.000 0.174 0.000 1.239 376 I HN 0.571 nan 8.210 nan 0.000 0.420 377 F N 2.766 122.772 119.950 0.094 0.000 2.397 377 F HA 0.455 4.993 4.527 0.017 0.000 0.331 377 F C 0.950 176.643 175.800 -0.177 0.000 1.090 377 F CA -0.248 57.717 58.000 -0.059 0.000 1.065 377 F CB 1.876 40.803 39.000 -0.122 0.000 1.184 377 F HN 0.476 nan 8.300 nan 0.000 0.499 378 S N 1.865 117.253 115.700 -0.521 0.000 2.713 378 S HA 0.688 5.167 4.470 0.015 0.000 0.283 378 S C -2.751 171.581 174.600 -0.446 0.000 1.161 378 S CA -1.476 56.090 58.200 -1.057 0.000 0.999 378 S CB 1.435 63.389 63.200 -2.077 0.000 1.039 378 S HN 0.241 nan 8.310 nan 0.000 0.548 379 P HA 0.388 nan 4.420 nan 0.000 0.274 379 P C -0.849 176.236 177.300 -0.358 0.000 1.260 379 P CA -0.387 62.614 63.100 -0.165 0.000 0.793 379 P CB 0.185 31.913 31.700 0.047 0.000 1.048 380 A N 0.804 123.446 122.820 -0.297 0.000 2.302 380 A HA 0.696 5.025 4.320 0.015 0.000 0.285 380 A C -0.469 176.865 177.584 -0.416 0.000 1.105 380 A CA -0.114 51.659 52.037 -0.440 0.000 0.816 380 A CB -0.393 18.352 19.000 -0.424 0.000 1.067 380 A HN 0.559 nan 8.150 nan 0.000 0.489 381 F N -1.337 118.134 119.950 -0.798 0.000 2.685 381 F HA 0.839 5.373 4.527 0.012 0.000 0.315 381 F C -1.627 173.749 175.800 -0.706 0.000 1.126 381 F CA -1.345 56.294 58.000 -0.601 0.000 0.950 381 F CB 1.117 39.811 39.000 -0.510 0.000 1.360 381 F HN 0.466 nan 8.300 nan 0.000 0.469 382 Y N -0.703 119.477 120.300 -0.201 0.000 2.605 382 Y HA 0.449 5.006 4.550 0.012 0.000 0.343 382 Y C 1.246 177.210 175.900 0.106 0.000 1.036 382 Y CA -0.651 57.375 58.100 -0.123 0.000 1.065 382 Y CB 1.964 40.353 38.460 -0.119 0.000 1.288 382 Y HN 0.773 nan 8.280 nan 0.000 0.481 383 T N -3.047 111.707 114.554 0.332 0.000 3.023 383 T HA 0.198 4.557 4.350 0.015 0.000 0.266 383 T C 0.384 175.255 174.700 0.286 0.000 1.093 383 T CA 0.876 63.171 62.100 0.326 0.000 1.129 383 T CB -0.247 68.855 68.868 0.390 0.000 0.899 383 T HN 0.611 nan 8.240 nan 0.000 0.491 384 S N -0.910 114.973 115.700 0.305 0.000 2.636 384 S HA 0.586 5.065 4.470 0.015 0.000 0.268 384 S C 0.296 175.047 174.600 0.252 0.000 1.159 384 S CA -0.952 57.393 58.200 0.242 0.000 0.815 384 S CB 1.924 65.226 63.200 0.170 0.000 1.130 384 S HN 0.005 nan 8.310 nan 0.000 0.471 385 R N 0.131 120.665 120.500 0.056 0.000 2.133 385 R HA -0.025 4.324 4.340 0.015 0.000 0.247 385 R C 0.195 176.175 176.300 -0.533 0.000 1.151 385 R CA 2.052 57.937 56.100 -0.358 0.000 0.971 385 R CB -0.757 29.187 30.300 -0.593 0.000 0.866 385 R HN 0.775 nan 8.270 nan 0.000 0.447 386 Y N -1.399 118.921 120.300 0.034 0.000 2.672 386 Y HA 0.445 5.003 4.550 0.015 0.000 0.272 386 Y C 0.835 176.761 175.900 0.042 0.000 1.055 386 Y CA -0.324 57.786 58.100 0.018 0.000 1.151 386 Y CB 0.742 39.190 38.460 -0.020 0.000 1.190 386 Y HN 0.104 nan 8.280 nan 0.000 0.574 387 G N -0.805 108.121 108.800 0.210 0.000 2.574 387 G HA2 0.232 4.201 3.960 0.015 0.000 0.248 387 G HA3 0.232 4.201 3.960 0.015 0.000 0.248 387 G C -0.995 174.001 174.900 0.160 0.000 1.422 387 G CA -0.534 44.644 45.100 0.129 0.000 1.051 387 G HN 0.139 nan 8.290 nan 0.000 0.560 388 Y N -0.056 120.367 120.300 0.204 0.000 2.397 388 Y HA 0.299 4.857 4.550 0.014 0.000 0.335 388 Y C 0.968 176.874 175.900 0.010 0.000 1.213 388 Y CA 0.276 58.473 58.100 0.161 0.000 1.391 388 Y CB 0.787 39.370 38.460 0.204 0.000 1.293 388 Y HN 0.231 nan 8.280 nan 0.000 0.557 389 K N 3.706 124.121 120.400 0.026 0.000 2.159 389 K HA 0.651 4.980 4.320 0.015 0.000 0.266 389 K C -1.232 175.023 176.600 -0.575 0.000 0.975 389 K CA -0.367 55.607 56.287 -0.522 0.000 0.865 389 K CB 0.594 32.892 32.500 -0.337 0.000 1.087 389 K HN 0.770 nan 8.250 nan 0.000 0.446 390 M N 2.679 121.715 119.600 -0.939 0.000 2.664 390 M HA 0.454 4.943 4.480 0.015 0.000 0.279 390 M C -1.044 174.641 176.300 -1.025 0.000 1.275 390 M CA -0.924 53.758 55.300 -1.031 0.000 0.829 390 M CB 2.072 33.951 32.600 -1.202 0.000 1.727 390 M HN 0.907 nan 8.290 nan 0.000 0.459 391 C N -0.571 118.280 119.300 -0.748 0.000 3.320 391 C HA 0.868 5.337 4.460 0.015 0.000 0.335 391 C C -1.661 173.194 174.990 -0.224 0.000 1.430 391 C CA -1.056 57.707 59.018 -0.424 0.000 1.271 391 C CB 0.835 28.359 27.740 -0.359 0.000 1.609 391 C HN 0.948 nan 8.230 nan 0.000 0.457 392 L N 1.154 122.279 121.223 -0.163 0.000 2.303 392 L HA 0.776 5.125 4.340 0.015 0.000 0.266 392 L C -0.104 176.738 176.870 -0.047 0.000 1.011 392 L CA -0.638 54.191 54.840 -0.018 0.000 0.818 392 L CB 1.595 43.703 42.059 0.082 0.000 1.326 392 L HN 0.891 nan 8.230 nan 0.000 0.435 393 R N 1.919 122.474 120.500 0.092 0.000 2.515 393 R HA 0.643 4.992 4.340 0.015 0.000 0.291 393 R C -1.931 174.487 176.300 0.197 0.000 1.046 393 R CA -0.426 55.641 56.100 -0.055 0.000 0.914 393 R CB 2.105 32.227 30.300 -0.297 0.000 1.191 393 R HN 0.701 nan 8.270 nan 0.000 0.435 394 I N 3.495 124.163 120.570 0.163 0.000 2.689 394 I HA 0.442 4.621 4.170 0.015 0.000 0.299 394 I C -1.618 174.526 176.117 0.046 0.000 1.059 394 I CA -1.082 60.354 61.300 0.227 0.000 1.055 394 I CB 1.916 40.053 38.000 0.228 0.000 1.243 394 I HN 0.694 nan 8.210 nan 0.000 0.425 395 Y N 6.815 127.203 120.300 0.148 0.000 2.388 395 Y HA 0.347 4.908 4.550 0.017 0.000 0.328 395 Y C 0.783 176.739 175.900 0.093 0.000 0.963 395 Y CA -0.651 57.511 58.100 0.103 0.000 1.240 395 Y CB 1.391 39.930 38.460 0.132 0.000 1.118 395 Y HN 0.456 nan 8.280 nan 0.000 0.484 396 L N 1.740 123.058 121.223 0.158 0.000 2.450 396 L HA -0.159 4.190 4.340 0.015 0.000 0.224 396 L C 1.079 178.019 176.870 0.117 0.000 1.149 396 L CA 1.289 56.202 54.840 0.122 0.000 0.816 396 L CB -0.053 42.016 42.059 0.017 0.000 0.932 396 L HN 0.608 nan 8.230 nan 0.000 0.449 397 N N -0.132 118.652 118.700 0.140 0.000 2.299 397 N HA 0.245 4.994 4.740 0.015 0.000 0.246 397 N C 0.078 175.667 175.510 0.132 0.000 1.254 397 N CA 0.578 53.692 53.050 0.107 0.000 0.879 397 N CB 0.803 39.329 38.487 0.065 0.000 1.214 397 N HN 0.202 nan 8.380 nan 0.000 0.510 398 G N 0.783 109.696 108.800 0.189 0.000 2.758 398 G HA2 -0.107 3.862 3.960 0.015 0.000 0.686 398 G HA3 -0.107 3.862 3.960 0.015 0.000 0.686 398 G C -1.223 173.657 174.900 -0.033 0.000 1.389 398 G CA -0.247 44.930 45.100 0.127 0.000 0.845 398 G HN 0.483 nan 8.290 nan 0.000 0.572 399 D N -0.464 119.803 120.400 -0.222 0.000 2.756 399 D HA 0.741 5.390 4.640 0.015 0.000 0.226 399 D C 1.132 177.314 176.300 -0.196 0.000 1.186 399 D CA 1.575 55.289 54.000 -0.477 0.000 0.845 399 D CB 1.309 41.291 40.800 -1.364 0.000 1.610 399 D HN 2.025 nan 8.370 nan 0.000 0.465 400 G N 1.610 110.316 108.800 -0.157 0.000 2.660 400 G HA2 -0.414 3.555 3.960 0.015 0.000 0.321 400 G HA3 -0.414 3.555 3.960 0.015 0.000 0.321 400 G C 1.309 176.187 174.900 -0.037 0.000 1.246 400 G CA 1.914 46.969 45.100 -0.075 0.000 1.000 400 G HN 1.184 nan 8.290 nan 0.000 0.550 401 T N -1.288 113.252 114.554 -0.023 0.000 2.849 401 T HA 0.178 4.537 4.350 0.015 0.000 0.270 401 T C 2.254 176.946 174.700 -0.013 0.000 1.066 401 T CA 1.925 64.012 62.100 -0.022 0.000 1.130 401 T CB -0.425 68.421 68.868 -0.037 0.000 0.864 401 T HN 1.750 nan 8.240 nan 0.000 0.481 402 G N 0.702 109.497 108.800 -0.008 0.000 3.088 402 G HA2 0.387 4.356 3.960 0.015 0.000 0.217 402 G HA3 0.387 4.356 3.960 0.015 0.000 0.217 402 G C 0.768 175.730 174.900 0.103 0.000 1.159 402 G CA -0.192 44.949 45.100 0.068 0.000 0.760 402 G HN 0.901 nan 8.290 nan 0.000 0.550 403 R N 0.573 121.096 120.500 0.038 0.000 2.485 403 R HA 0.410 4.759 4.340 0.015 0.000 0.304 403 R C 1.660 177.992 176.300 0.053 0.000 0.934 403 R CA 0.770 56.888 56.100 0.031 0.000 1.102 403 R CB -1.245 29.056 30.300 0.003 0.000 0.906 403 R HN 1.516 nan 8.270 nan 0.000 0.407 404 G N 0.948 109.781 108.800 0.055 0.000 2.220 404 G HA2 -0.344 3.625 3.960 0.015 0.000 0.269 404 G HA3 -0.344 3.625 3.960 0.015 0.000 0.269 404 G C 1.122 176.042 174.900 0.034 0.000 0.977 404 G CA 1.714 46.840 45.100 0.042 0.000 0.634 404 G HN 1.988 nan 8.290 nan 0.000 0.539 405 T N -4.853 109.735 114.554 0.057 0.000 2.964 405 T HA 0.374 4.733 4.350 0.015 0.000 0.250 405 T C 0.644 175.247 174.700 -0.161 0.000 0.982 405 T CA 0.713 62.802 62.100 -0.018 0.000 0.959 405 T CB 0.579 69.478 68.868 0.052 0.000 1.141 405 T HN 0.543 nan 8.240 nan 0.000 0.494 406 H N -0.053 119.036 119.070 0.032 0.000 2.834 406 H HA 0.589 5.154 4.556 0.015 0.000 0.369 406 H C -1.408 173.967 175.328 0.080 0.000 1.174 406 H CA -1.018 55.055 56.048 0.042 0.000 1.165 406 H CB 2.462 32.242 29.762 0.031 0.000 1.820 406 H HN 0.069 nan 8.280 nan 0.000 0.558 407 L N 1.691 123.056 121.223 0.237 0.000 2.278 407 L HA 0.217 4.566 4.340 0.015 0.000 0.287 407 L C -0.358 176.670 176.870 0.264 0.000 1.072 407 L CA 0.009 54.991 54.840 0.237 0.000 0.819 407 L CB 0.619 42.818 42.059 0.233 0.000 1.176 407 L HN 0.375 nan 8.230 nan 0.000 0.435 408 S N 6.534 122.381 115.700 0.246 0.000 2.429 408 S HA 0.562 5.041 4.470 0.015 0.000 0.302 408 S C -0.481 174.199 174.600 0.133 0.000 1.115 408 S CA -0.496 57.795 58.200 0.151 0.000 1.095 408 S CB 0.838 64.167 63.200 0.216 0.000 0.987 408 S HN 0.610 nan 8.310 nan 0.000 0.474 409 L N 4.314 125.404 121.223 -0.222 0.000 2.362 409 L HA 0.667 5.016 4.340 0.015 0.000 0.275 409 L C -1.705 174.891 176.870 -0.458 0.000 0.998 409 L CA -0.626 54.083 54.840 -0.218 0.000 0.820 409 L CB 0.978 42.739 42.059 -0.496 0.000 1.270 409 L HN 0.568 nan 8.230 nan 0.000 0.415 410 F N 3.066 123.088 119.950 0.121 0.000 2.611 410 F HA 0.453 4.989 4.527 0.014 0.000 0.324 410 F C -0.437 175.500 175.800 0.228 0.000 1.061 410 F CA -0.643 57.445 58.000 0.146 0.000 0.954 410 F CB 1.809 40.869 39.000 0.101 0.000 1.301 410 F HN 0.204 nan 8.300 nan 0.000 0.482 411 F N 1.717 121.856 119.950 0.315 0.000 2.450 411 F HA 0.795 5.332 4.527 0.016 0.000 0.332 411 F C -1.192 174.672 175.800 0.107 0.000 1.093 411 F CA -1.058 57.092 58.000 0.251 0.000 1.003 411 F CB 1.217 40.493 39.000 0.460 0.000 1.151 411 F HN 0.129 nan 8.300 nan 0.000 0.474 412 V N 6.198 125.673 119.914 -0.732 0.000 2.531 412 V HA 0.391 4.520 4.120 0.015 0.000 0.301 412 V C -0.810 174.714 176.094 -0.949 0.000 1.034 412 V CA -0.973 60.948 62.300 -0.632 0.000 0.865 412 V CB 1.561 33.213 31.823 -0.285 0.000 0.995 412 V HN 0.609 nan 8.190 nan 0.000 0.424 413 V N 6.290 125.785 119.914 -0.699 0.000 2.432 413 V HA 0.461 4.590 4.120 0.015 0.000 0.275 413 V C 0.197 176.081 176.094 -0.350 0.000 1.043 413 V CA -0.076 61.894 62.300 -0.550 0.000 0.925 413 V CB 1.258 32.887 31.823 -0.323 0.000 0.985 413 V HN 0.816 nan 8.190 nan 0.000 0.466 414 M N 3.736 123.148 119.600 -0.314 0.000 2.705 414 M HA 0.485 4.974 4.480 0.015 0.000 0.311 414 M C -0.039 176.190 176.300 -0.118 0.000 1.214 414 M CA -0.758 54.397 55.300 -0.241 0.000 0.920 414 M CB 1.660 34.077 32.600 -0.306 0.000 1.687 414 M HN 0.426 nan 8.290 nan 0.000 0.481 415 K N 1.141 121.474 120.400 -0.113 0.000 2.378 415 K HA 0.295 4.624 4.320 0.015 0.000 0.288 415 K C -0.264 176.338 176.600 0.004 0.000 1.057 415 K CA -0.081 56.173 56.287 -0.055 0.000 0.971 415 K CB 0.272 32.724 32.500 -0.080 0.000 0.975 415 K HN 0.828 nan 8.250 nan 0.000 0.475 416 G N 3.745 112.603 108.800 0.096 0.000 2.434 416 G HA2 0.265 4.234 3.960 0.015 0.000 0.330 416 G HA3 0.265 4.234 3.960 0.015 0.000 0.330 416 G C -1.652 173.336 174.900 0.146 0.000 1.155 416 G CA -1.359 43.835 45.100 0.157 0.000 0.917 416 G HN 0.562 nan 8.290 nan 0.000 0.493 417 P HA -0.039 nan 4.420 nan 0.000 0.230 417 P C 0.305 177.676 177.300 0.119 0.000 1.158 417 P CA 0.701 63.873 63.100 0.119 0.000 0.769 417 P CB 0.496 32.269 31.700 0.123 0.000 0.807 418 N N -0.261 118.528 118.700 0.149 0.000 2.238 418 N HA 0.017 4.766 4.740 0.015 0.000 0.235 418 N C 0.504 176.098 175.510 0.140 0.000 1.209 418 N CA -0.154 52.969 53.050 0.123 0.000 0.879 418 N CB 0.201 38.769 38.487 0.136 0.000 1.136 418 N HN -0.047 nan 8.380 nan 0.000 0.517 419 D N 1.743 122.268 120.400 0.209 0.000 2.228 419 D HA -0.130 4.519 4.640 0.015 0.000 0.203 419 D C 1.803 178.331 176.300 0.380 0.000 0.988 419 D CA 0.778 55.011 54.000 0.389 0.000 0.864 419 D CB 0.059 41.047 40.800 0.314 0.000 0.928 419 D HN 0.294 nan 8.370 nan 0.000 0.469 420 A N -0.023 122.912 122.820 0.192 0.000 2.070 420 A HA -0.064 4.265 4.320 0.015 0.000 0.220 420 A C 2.103 179.767 177.584 0.133 0.000 1.159 420 A CA 0.737 52.862 52.037 0.147 0.000 0.656 420 A CB -0.382 18.663 19.000 0.074 0.000 0.800 420 A HN 0.274 nan 8.150 nan 0.000 0.453 421 L N -0.974 120.307 121.223 0.097 0.000 2.585 421 L HA 0.201 4.550 4.340 0.015 0.000 0.226 421 L C -0.336 176.527 176.870 -0.012 0.000 1.113 421 L CA -0.446 54.414 54.840 0.033 0.000 0.876 421 L CB -0.083 41.971 42.059 -0.008 0.000 1.072 421 L HN 0.164 nan 8.230 nan 0.000 0.468 422 L N 0.365 121.578 121.223 -0.016 0.000 2.399 422 L HA 0.493 4.842 4.340 0.015 0.000 0.265 422 L C 0.854 177.553 176.870 -0.284 0.000 1.089 422 L CA 0.043 54.713 54.840 -0.283 0.000 0.802 422 L CB 0.491 42.137 42.059 -0.688 0.000 1.180 422 L HN 0.015 nan 8.230 nan 0.000 0.454 423 R N 0.713 121.012 120.500 -0.335 0.000 2.390 423 R HA 0.528 4.877 4.340 0.015 0.000 0.291 423 R C -1.387 174.688 176.300 -0.375 0.000 1.070 423 R CA -0.324 55.666 56.100 -0.184 0.000 1.014 423 R CB -0.152 30.106 30.300 -0.070 0.000 1.007 423 R HN 0.635 nan 8.270 nan 0.000 0.466 424 W N 1.968 123.380 121.300 0.186 0.000 2.950 424 W HA 0.581 5.248 4.660 0.013 0.000 0.340 424 W C -1.581 175.022 176.519 0.141 0.000 1.139 424 W CA -1.759 55.709 57.345 0.206 0.000 1.188 424 W CB 1.549 31.124 29.460 0.191 0.000 1.426 424 W HN 0.671 nan 8.180 nan 0.000 0.531 425 P HA 0.172 nan 4.420 nan 0.000 0.274 425 P C -0.908 176.615 177.300 0.371 0.000 1.246 425 P CA -0.351 63.070 63.100 0.535 0.000 0.795 425 P CB 0.827 32.767 31.700 0.401 0.000 1.006 426 F N 1.838 121.983 119.950 0.325 0.000 2.578 426 F HA 0.072 4.608 4.527 0.015 0.000 0.376 426 F C 0.806 176.556 175.800 -0.084 0.000 1.085 426 F CA 0.388 58.359 58.000 -0.049 0.000 1.260 426 F CB 0.088 39.189 39.000 0.169 0.000 1.095 426 F HN 0.319 nan 8.300 nan 0.000 0.573 427 N N 3.791 122.075 118.700 -0.693 0.000 2.598 427 N HA 0.104 4.853 4.740 0.015 0.000 0.295 427 N C -1.635 173.497 175.510 -0.631 0.000 1.729 427 N CA -0.326 52.425 53.050 -0.499 0.000 0.877 427 N CB 0.115 38.445 38.487 -0.260 0.000 1.405 427 N HN 0.471 nan 8.380 nan 0.000 0.491 428 Q N 0.476 119.661 119.800 -1.026 0.000 2.282 428 Q HA 0.232 4.581 4.340 0.015 0.000 0.260 428 Q C -0.393 175.348 176.000 -0.431 0.000 0.964 428 Q CA -0.462 54.927 55.803 -0.690 0.000 0.880 428 Q CB 2.084 30.346 28.738 -0.793 0.000 1.286 428 Q HN 0.265 nan 8.270 nan 0.000 0.445 429 K N 1.141 121.345 120.400 -0.326 0.000 2.382 429 K HA 0.262 4.591 4.320 0.015 0.000 0.275 429 K C -0.871 175.481 176.600 -0.412 0.000 1.009 429 K CA -0.127 55.959 56.287 -0.335 0.000 0.970 429 K CB 0.570 32.930 32.500 -0.233 0.000 0.934 429 K HN 0.325 nan 8.250 nan 0.000 0.479 430 V N 3.435 122.937 119.914 -0.687 0.000 2.487 430 V HA 0.251 4.380 4.120 0.015 0.000 0.298 430 V C -0.559 175.202 176.094 -0.556 0.000 1.028 430 V CA -0.799 61.059 62.300 -0.738 0.000 0.860 430 V CB 1.975 33.041 31.823 -1.262 0.000 0.991 430 V HN 0.881 nan 8.190 nan 0.000 0.427 431 T N 6.446 120.846 114.554 -0.256 0.000 2.823 431 T HA 0.746 5.105 4.350 0.015 0.000 0.279 431 T C -0.542 174.152 174.700 -0.011 0.000 0.998 431 T CA -0.348 61.691 62.100 -0.103 0.000 0.994 431 T CB 1.093 69.933 68.868 -0.046 0.000 0.960 431 T HN 0.363 nan 8.240 nan 0.000 0.448 432 L N 3.536 124.804 121.223 0.075 0.000 2.386 432 L HA 0.715 5.064 4.340 0.015 0.000 0.271 432 L C -0.573 176.460 176.870 0.272 0.000 0.993 432 L CA -0.824 54.071 54.840 0.093 0.000 0.819 432 L CB 1.880 43.900 42.059 -0.064 0.000 1.294 432 L HN 0.460 nan 8.230 nan 0.000 0.414 433 M N 3.844 123.599 119.600 0.258 0.000 2.484 433 M HA 0.445 4.934 4.480 0.015 0.000 0.289 433 M C -1.560 174.961 176.300 0.368 0.000 1.206 433 M CA -0.648 54.878 55.300 0.376 0.000 0.892 433 M CB 3.162 35.854 32.600 0.152 0.000 1.712 433 M HN 0.301 nan 8.290 nan 0.000 0.462 434 L N 3.574 125.039 121.223 0.403 0.000 2.294 434 L HA 0.574 4.923 4.340 0.015 0.000 0.283 434 L C -1.424 175.636 176.870 0.317 0.000 1.015 434 L CA -0.251 54.771 54.840 0.303 0.000 0.831 434 L CB 0.853 43.023 42.059 0.185 0.000 1.217 434 L HN 0.643 nan 8.230 nan 0.000 0.420 435 L N 4.004 125.401 121.223 0.290 0.000 2.360 435 L HA 0.241 4.590 4.340 0.015 0.000 0.276 435 L C -0.014 177.139 176.870 0.472 0.000 1.121 435 L CA -0.353 54.681 54.840 0.324 0.000 0.845 435 L CB 0.597 42.706 42.059 0.082 0.000 1.143 435 L HN 0.622 nan 8.230 nan 0.000 0.452 436 D N 2.825 123.571 120.400 0.577 0.000 2.325 436 D HA 0.044 4.693 4.640 0.015 0.000 0.251 436 D C 0.721 177.017 176.300 -0.008 0.000 1.196 436 D CA -0.011 53.981 54.000 -0.013 0.000 0.866 436 D CB 1.076 41.689 40.800 -0.313 0.000 1.101 436 D HN 0.451 nan 8.370 nan 0.000 0.476 437 Q N 2.535 122.295 119.800 -0.066 0.000 2.515 437 Q HA -0.049 4.300 4.340 0.015 0.000 0.212 437 Q C 0.465 176.409 176.000 -0.094 0.000 0.970 437 Q CA 0.414 56.181 55.803 -0.060 0.000 0.941 437 Q CB 0.130 28.856 28.738 -0.020 0.000 0.998 437 Q HN 0.435 nan 8.270 nan 0.000 0.518 438 N N 0.606 119.219 118.700 -0.145 0.000 2.353 438 N HA -0.038 4.711 4.740 0.015 0.000 0.185 438 N C -0.242 175.184 175.510 -0.140 0.000 1.098 438 N CA 0.106 53.072 53.050 -0.140 0.000 0.872 438 N CB 0.227 38.610 38.487 -0.173 0.000 0.970 438 N HN 0.156 nan 8.380 nan 0.000 0.467 439 N N -1.388 117.222 118.700 -0.150 0.000 2.740 439 N HA -0.285 4.464 4.740 0.015 0.000 0.248 439 N C 0.665 176.004 175.510 -0.286 0.000 1.062 439 N CA 1.157 54.113 53.050 -0.158 0.000 0.704 439 N CB -0.992 37.478 38.487 -0.028 0.000 0.968 439 N HN 0.400 nan 8.380 nan 0.000 0.547 440 R N -0.943 119.333 120.500 -0.373 0.000 2.191 440 R HA 0.595 4.944 4.340 0.015 0.000 0.187 440 R C 1.198 177.311 176.300 -0.311 0.000 1.078 440 R CA 1.362 57.296 56.100 -0.278 0.000 1.139 440 R CB -0.559 29.630 30.300 -0.185 0.000 1.120 440 R HN 0.644 nan 8.270 nan 0.000 0.536 441 E N 2.766 122.780 120.200 -0.310 0.000 2.489 441 E HA 0.491 4.850 4.350 0.015 0.000 0.232 441 E C -1.145 175.435 176.600 -0.034 0.000 0.990 441 E CA -0.812 55.496 56.400 -0.152 0.000 0.768 441 E CB -0.226 29.447 29.700 -0.047 0.000 1.270 441 E HN 0.602 nan 8.360 nan 0.000 0.423 442 H N 0.191 119.329 119.070 0.113 0.000 2.582 442 H HA 0.348 4.913 4.556 0.016 0.000 0.345 442 H C 0.255 175.655 175.328 0.120 0.000 1.104 442 H CA -0.707 55.445 56.048 0.173 0.000 1.390 442 H CB 1.688 31.514 29.762 0.107 0.000 1.461 442 H HN 0.332 nan 8.280 nan 0.000 0.551 443 V N 5.340 125.377 119.914 0.206 0.000 2.461 443 V HA 0.175 4.304 4.120 0.015 0.000 0.275 443 V C 0.656 176.750 176.094 0.000 0.000 1.047 443 V CA -0.151 62.108 62.300 -0.067 0.000 0.955 443 V CB 0.701 32.295 31.823 -0.382 0.000 0.988 443 V HN 0.572 nan 8.190 nan 0.000 0.471 444 I N 3.944 124.504 120.570 -0.016 0.000 2.686 444 I HA 0.695 4.874 4.170 0.015 0.000 0.295 444 I C -1.572 174.605 176.117 0.101 0.000 1.114 444 I CA -0.236 61.130 61.300 0.109 0.000 1.038 444 I CB 2.306 40.372 38.000 0.110 0.000 1.238 444 I HN 0.654 nan 8.210 nan 0.000 0.420 445 D N 4.776 125.329 120.400 0.255 0.000 2.599 445 D HA 0.863 5.512 4.640 0.015 0.000 0.252 445 D C -1.751 174.669 176.300 0.201 0.000 1.232 445 D CA -0.166 53.973 54.000 0.231 0.000 0.819 445 D CB 2.627 43.632 40.800 0.342 0.000 1.401 445 D HN 0.836 nan 8.370 nan 0.000 0.429 446 A N 0.381 123.294 122.820 0.155 0.000 2.612 446 A HA 0.793 5.122 4.320 0.015 0.000 0.293 446 A C -1.793 175.870 177.584 0.131 0.000 1.075 446 A CA -0.707 51.360 52.037 0.050 0.000 0.680 446 A CB 1.068 20.052 19.000 -0.025 0.000 1.279 446 A HN 0.666 nan 8.150 nan 0.000 0.411 447 F N -1.228 118.720 119.950 -0.003 0.000 2.693 447 F HA 0.828 5.363 4.527 0.014 0.000 0.309 447 F C -0.839 174.926 175.800 -0.058 0.000 1.129 447 F CA -0.938 57.056 58.000 -0.010 0.000 0.948 447 F CB 1.263 40.279 39.000 0.027 0.000 1.315 447 F HN 0.595 nan 8.300 nan 0.000 0.447 448 R N 1.715 122.308 120.500 0.155 0.000 2.460 448 R HA 0.562 4.911 4.340 0.015 0.000 0.303 448 R C -2.714 173.643 176.300 0.096 0.000 0.968 448 R CA -1.785 54.311 56.100 -0.007 0.000 0.889 448 R CB 1.745 32.014 30.300 -0.052 0.000 1.123 448 R HN 0.407 nan 8.270 nan 0.000 0.455 449 P HA -0.075 nan 4.420 nan 0.000 0.267 449 P C -0.880 176.210 177.300 -0.349 0.000 1.200 449 P CA 0.009 62.728 63.100 -0.635 0.000 0.772 449 P CB 0.485 31.456 31.700 -1.213 0.000 0.855 450 D N 2.003 122.286 120.400 -0.195 0.000 2.441 450 D HA 0.034 4.683 4.640 0.015 0.000 0.221 450 D C 1.092 177.456 176.300 0.107 0.000 1.156 450 D CA -0.474 53.550 54.000 0.039 0.000 0.896 450 D CB 0.171 41.062 40.800 0.153 0.000 1.028 450 D HN 0.064 nan 8.370 nan 0.000 0.509 451 V N 1.898 121.840 119.914 0.046 0.000 2.660 451 V HA -0.239 3.890 4.120 0.015 0.000 0.257 451 V C 1.879 178.075 176.094 0.171 0.000 1.088 451 V CA 2.142 64.512 62.300 0.116 0.000 1.106 451 V CB -1.828 30.035 31.823 0.067 0.000 0.686 451 V HN 0.710 nan 8.190 nan 0.000 0.481 452 T N -3.216 111.426 114.554 0.146 0.000 3.100 452 T HA 0.121 4.480 4.350 0.015 0.000 0.253 452 T C 1.007 175.797 174.700 0.151 0.000 1.118 452 T CA 0.683 62.861 62.100 0.129 0.000 1.058 452 T CB -0.068 68.854 68.868 0.090 0.000 0.953 452 T HN 0.509 nan 8.240 nan 0.000 0.515 453 S N 1.523 117.358 115.700 0.224 0.000 2.580 453 S HA 0.317 4.796 4.470 0.015 0.000 0.274 453 S C 1.633 176.336 174.600 0.172 0.000 1.329 453 S CA -0.111 58.215 58.200 0.209 0.000 1.036 453 S CB 0.936 64.314 63.200 0.296 0.000 0.919 453 S HN 0.541 nan 8.310 nan 0.000 0.515 454 S N 3.211 118.952 115.700 0.068 0.000 2.474 454 S HA -0.065 4.414 4.470 0.015 0.000 0.235 454 S C 1.713 176.278 174.600 -0.058 0.000 0.997 454 S CA 1.108 59.315 58.200 0.012 0.000 0.949 454 S CB -0.458 62.729 63.200 -0.021 0.000 0.766 454 S HN 0.602 nan 8.310 nan 0.000 0.517 455 S N 0.955 116.568 115.700 -0.146 0.000 2.447 455 S HA 0.152 4.631 4.470 0.015 0.000 0.233 455 S C 0.520 174.738 174.600 -0.638 0.000 1.006 455 S CA 0.847 58.768 58.200 -0.466 0.000 0.957 455 S CB -0.374 62.392 63.200 -0.723 0.000 0.773 455 S HN 0.721 nan 8.310 nan 0.000 0.507 456 F N 0.778 120.826 119.950 0.164 0.000 2.698 456 F HA 0.358 4.894 4.527 0.015 0.000 0.304 456 F C 0.709 176.723 175.800 0.357 0.000 1.108 456 F CA -0.610 57.562 58.000 0.287 0.000 1.263 456 F CB 0.280 39.496 39.000 0.361 0.000 1.013 456 F HN -0.060 nan 8.300 nan 0.000 0.532 457 Q N 0.955 120.923 119.800 0.280 0.000 2.256 457 Q HA 0.245 4.594 4.340 0.015 0.000 0.232 457 Q C 0.323 176.249 176.000 -0.123 0.000 0.965 457 Q CA -0.725 55.188 55.803 0.182 0.000 0.908 457 Q CB 0.954 29.726 28.738 0.057 0.000 1.209 457 Q HN 0.270 nan 8.270 nan 0.000 0.489 458 R N 1.678 121.857 120.500 -0.535 0.000 2.502 458 R HA 0.068 4.417 4.340 0.015 0.000 0.292 458 R C -2.101 173.788 176.300 -0.684 0.000 0.998 458 R CA -0.955 54.292 56.100 -1.420 0.000 1.056 458 R CB -0.146 29.277 30.300 -1.461 0.000 0.939 458 R HN 0.235 nan 8.270 nan 0.000 0.411 459 P HA -0.076 nan 4.420 nan 0.000 0.264 459 P C -0.167 176.988 177.300 -0.242 0.000 1.193 459 P CA -0.085 62.831 63.100 -0.306 0.000 0.763 459 P CB 1.000 32.562 31.700 -0.230 0.000 0.810 460 V N 2.586 122.393 119.914 -0.179 0.000 2.922 460 V HA 0.044 4.173 4.120 0.015 0.000 0.242 460 V C 0.900 176.926 176.094 -0.114 0.000 1.094 460 V CA 1.169 63.388 62.300 -0.136 0.000 1.106 460 V CB -0.523 31.233 31.823 -0.112 0.000 0.799 460 V HN 0.519 nan 8.190 nan 0.000 0.474 461 N N 0.183 118.812 118.700 -0.119 0.000 2.616 461 N HA 0.144 4.893 4.740 0.015 0.000 0.295 461 N C 0.527 175.962 175.510 -0.126 0.000 1.261 461 N CA -0.371 52.613 53.050 -0.110 0.000 0.944 461 N CB 0.879 39.304 38.487 -0.104 0.000 1.202 461 N HN -0.033 nan 8.380 nan 0.000 0.592 462 D N 0.126 120.448 120.400 -0.129 0.000 2.149 462 D HA -0.076 4.573 4.640 0.015 0.000 0.198 462 D C -0.217 175.973 176.300 -0.183 0.000 0.990 462 D CA 1.739 55.649 54.000 -0.150 0.000 0.839 462 D CB 0.310 41.010 40.800 -0.166 0.000 0.948 462 D HN 0.354 nan 8.370 nan 0.000 0.460 463 M N -0.264 119.223 119.600 -0.188 0.000 2.446 463 M HA 0.285 4.774 4.480 0.015 0.000 0.294 463 M C -0.674 175.522 176.300 -0.173 0.000 1.158 463 M CA -0.953 54.224 55.300 -0.204 0.000 0.899 463 M CB 2.334 34.795 32.600 -0.232 0.000 1.687 463 M HN -0.319 nan 8.290 nan 0.000 0.455 464 N N 1.192 119.776 118.700 -0.192 0.000 2.434 464 N HA 0.522 5.271 4.740 0.015 0.000 0.266 464 N C -0.587 174.820 175.510 -0.172 0.000 1.223 464 N CA -0.359 52.581 53.050 -0.183 0.000 0.972 464 N CB 0.740 39.096 38.487 -0.218 0.000 1.207 464 N HN 0.572 nan 8.380 nan 0.000 0.525 465 I N 1.028 121.501 120.570 -0.161 0.000 2.648 465 I HA 0.050 4.229 4.170 0.015 0.000 0.284 465 I C 0.974 176.979 176.117 -0.187 0.000 1.153 465 I CA -0.285 60.928 61.300 -0.146 0.000 1.426 465 I CB 0.333 38.257 38.000 -0.127 0.000 1.381 465 I HN 0.425 nan 8.210 nan 0.000 0.571 466 A N 5.480 128.205 122.820 -0.158 0.000 2.332 466 A HA 0.575 4.904 4.320 0.015 0.000 0.258 466 A C 0.107 177.657 177.584 -0.057 0.000 1.087 466 A CA -0.179 51.789 52.037 -0.114 0.000 0.802 466 A CB 0.478 19.433 19.000 -0.074 0.000 1.042 466 A HN 0.796 nan 8.150 nan 0.000 0.489 467 S N -0.003 115.770 115.700 0.122 0.000 2.541 467 S HA 0.895 5.374 4.470 0.015 0.000 0.271 467 S C -0.095 174.630 174.600 0.207 0.000 1.133 467 S CA 0.153 58.469 58.200 0.194 0.000 0.876 467 S CB 1.546 64.766 63.200 0.032 0.000 1.105 467 S HN 2.379 nan 8.310 nan 0.000 0.470 468 G N 0.112 108.934 108.800 0.036 0.000 2.609 468 G HA2 0.314 4.283 3.960 0.015 0.000 0.082 468 G HA3 0.314 4.283 3.960 0.015 0.000 0.082 468 G C -1.476 173.203 174.900 -0.368 0.000 1.075 468 G CA 0.198 45.097 45.100 -0.336 0.000 1.172 468 G HN 1.347 nan 8.290 nan 0.000 0.532 469 C N 2.956 121.952 119.300 -0.507 0.000 2.409 469 C HA 0.510 4.979 4.460 0.015 0.000 0.297 469 C C -0.886 173.843 174.990 -0.435 0.000 1.083 469 C CA -0.806 58.035 59.018 -0.296 0.000 1.515 469 C CB 1.311 29.073 27.740 0.036 0.000 1.869 469 C HN 0.570 nan 8.230 nan 0.000 0.413 470 P HA -0.087 nan 4.420 nan 0.000 0.222 470 P C 0.327 177.563 177.300 -0.108 0.000 1.147 470 P CA 1.247 64.255 63.100 -0.153 0.000 0.790 470 P CB 0.415 32.128 31.700 0.021 0.000 0.780 471 L N -1.370 119.765 121.223 -0.146 0.000 3.030 471 L HA 0.289 4.638 4.340 0.015 0.000 0.252 471 L C 1.407 178.243 176.870 -0.056 0.000 1.316 471 L CA -0.631 54.033 54.840 -0.294 0.000 0.975 471 L CB -0.332 41.427 42.059 -0.500 0.000 1.357 471 L HN -0.212 nan 8.230 nan 0.000 0.534 472 F N 0.865 120.769 119.950 -0.076 0.000 2.102 472 F HA -0.075 4.461 4.527 0.016 0.000 0.298 472 F C 0.874 176.696 175.800 0.038 0.000 1.105 472 F CA 0.477 58.463 58.000 -0.024 0.000 1.239 472 F CB 0.292 39.273 39.000 -0.032 0.000 0.991 472 F HN 0.328 nan 8.300 nan 0.000 0.474 473 C N 1.049 120.388 119.300 0.065 0.000 2.931 473 C HA 0.457 4.926 4.460 0.015 0.000 0.370 473 C C -2.776 172.245 174.990 0.052 0.000 1.071 473 C CA -1.717 57.259 59.018 -0.070 0.000 1.266 473 C CB 0.949 28.550 27.740 -0.231 0.000 1.691 473 C HN 0.060 nan 8.230 nan 0.000 0.511 474 P HA 0.093 nan 4.420 nan 0.000 0.268 474 P C 0.761 177.943 177.300 -0.196 0.000 1.204 474 P CA 0.172 63.042 63.100 -0.383 0.000 0.768 474 P CB 0.763 32.283 31.700 -0.299 0.000 0.842 475 V N 2.721 122.530 119.914 -0.175 0.000 2.392 475 V HA -0.282 3.847 4.120 0.015 0.000 0.249 475 V C 2.275 178.350 176.094 -0.031 0.000 1.059 475 V CA 2.721 64.992 62.300 -0.048 0.000 1.051 475 V CB -1.391 30.419 31.823 -0.023 0.000 0.658 475 V HN 0.703 nan 8.190 nan 0.000 0.455 476 S N 0.222 115.881 115.700 -0.068 0.000 2.368 476 S HA -0.320 4.159 4.470 0.015 0.000 0.225 476 S C 2.006 176.601 174.600 -0.009 0.000 1.030 476 S CA 1.902 60.083 58.200 -0.032 0.000 0.999 476 S CB -0.427 62.746 63.200 -0.046 0.000 0.844 476 S HN 0.651 nan 8.310 nan 0.000 0.459 477 K N 1.496 121.872 120.400 -0.039 0.000 2.002 477 K HA -0.117 4.212 4.320 0.015 0.000 0.209 477 K C 2.042 178.660 176.600 0.030 0.000 1.048 477 K CA 1.553 57.833 56.287 -0.011 0.000 0.930 477 K CB -0.378 32.071 32.500 -0.085 0.000 0.714 477 K HN 0.753 nan 8.250 nan 0.000 0.438 478 M N -0.551 119.011 119.600 -0.063 0.000 2.272 478 M HA 0.204 4.693 4.480 0.015 0.000 0.205 478 M C 1.744 178.099 176.300 0.091 0.000 1.419 478 M CA 1.216 56.503 55.300 -0.021 0.000 1.700 478 M CB -1.070 31.462 32.600 -0.114 0.000 1.019 478 M HN 0.154 nan 8.290 nan 0.000 0.821 479 E N 0.347 120.625 120.200 0.131 0.000 2.884 479 E HA -0.374 3.985 4.350 0.015 0.000 0.224 479 E C 2.013 178.719 176.600 0.175 0.000 0.921 479 E CA 4.413 60.975 56.400 0.270 0.000 1.498 479 E CB -2.299 27.573 29.700 0.287 0.000 1.476 479 E HN 0.992 nan 8.360 nan 0.000 0.464 480 A N -0.144 122.746 122.820 0.117 0.000 1.997 480 A HA 0.009 4.338 4.320 0.015 0.000 0.237 480 A C 2.326 179.957 177.584 0.079 0.000 1.807 480 A CA 4.770 56.855 52.037 0.081 0.000 0.863 480 A CB -1.269 17.764 19.000 0.056 0.000 0.821 480 A HN 2.019 nan 8.150 nan 0.000 0.500 481 K N -3.137 117.307 120.400 0.074 0.000 2.712 481 K HA 0.515 4.844 4.320 0.015 0.000 0.311 481 K C 0.496 177.127 176.600 0.051 0.000 1.218 481 K CA 0.825 57.143 56.287 0.051 0.000 0.987 481 K CB -0.754 31.763 32.500 0.029 0.000 3.372 481 K HN 1.101 nan 8.250 nan 0.000 1.126 482 N N -0.770 117.940 118.700 0.016 0.000 5.925 482 N HA -0.165 4.584 4.740 0.015 0.000 0.361 482 N C 0.278 175.701 175.510 -0.145 0.000 0.922 482 N CA 1.501 54.519 53.050 -0.054 0.000 1.177 482 N CB -1.152 37.368 38.487 0.055 0.000 0.806 482 N HN 0.551 nan 8.380 nan 0.000 0.456 483 S N -1.276 114.208 115.700 -0.360 0.000 2.602 483 S HA 0.265 4.744 4.470 0.015 0.000 0.240 483 S C 0.372 174.764 174.600 -0.346 0.000 0.992 483 S CA -0.376 57.636 58.200 -0.313 0.000 0.971 483 S CB -0.156 62.861 63.200 -0.305 0.000 0.855 483 S HN 0.437 nan 8.310 nan 0.000 0.481 484 Y N 0.857 121.132 120.300 -0.040 0.000 2.269 484 Y HA 0.131 4.690 4.550 0.014 0.000 0.294 484 Y C 1.030 176.863 175.900 -0.112 0.000 1.120 484 Y CA 0.230 58.300 58.100 -0.049 0.000 1.159 484 Y CB 0.040 38.459 38.460 -0.068 0.000 1.024 484 Y HN 0.037 nan 8.280 nan 0.000 0.532 485 V N 1.981 121.875 119.914 -0.033 0.000 2.364 485 V HA 0.394 4.523 4.120 0.015 0.000 0.272 485 V C -0.513 175.549 176.094 -0.053 0.000 1.036 485 V CA -0.555 61.649 62.300 -0.159 0.000 0.880 485 V CB 0.976 32.652 31.823 -0.246 0.000 0.991 485 V HN 0.111 nan 8.190 nan 0.000 0.460 486 R N 3.627 124.114 120.500 -0.022 0.000 2.538 486 R HA 0.419 4.768 4.340 0.015 0.000 0.292 486 R C -0.336 175.982 176.300 0.029 0.000 1.008 486 R CA -0.283 55.827 56.100 0.016 0.000 0.896 486 R CB 0.920 31.245 30.300 0.042 0.000 1.187 486 R HN 0.719 nan 8.270 nan 0.000 0.440 487 D N 3.574 123.991 120.400 0.029 0.000 2.686 487 D HA -0.235 4.414 4.640 0.015 0.000 0.235 487 D C -0.677 175.642 176.300 0.031 0.000 1.160 487 D CA 1.861 55.880 54.000 0.032 0.000 0.645 487 D CB -0.607 40.216 40.800 0.038 0.000 1.039 487 D HN 0.934 nan 8.370 nan 0.000 0.423 488 D N -1.703 118.724 120.400 0.045 0.000 2.708 488 D HA -0.190 4.459 4.640 0.015 0.000 0.236 488 D C -0.645 175.688 176.300 0.055 0.000 1.146 488 D CA 1.454 55.505 54.000 0.085 0.000 0.662 488 D CB -0.780 40.066 40.800 0.078 0.000 1.059 488 D HN 0.685 nan 8.370 nan 0.000 0.428 489 A N -0.179 122.617 122.820 -0.040 0.000 2.604 489 A HA 0.726 5.055 4.320 0.015 0.000 0.295 489 A C -0.407 177.009 177.584 -0.281 0.000 1.067 489 A CA -0.477 51.461 52.037 -0.164 0.000 0.683 489 A CB 1.225 20.095 19.000 -0.216 0.000 1.281 489 A HN 0.684 nan 8.150 nan 0.000 0.407 490 I N -2.311 118.013 120.570 -0.410 0.000 3.002 490 I HA 0.933 5.112 4.170 0.015 0.000 0.310 490 I C -1.603 174.247 176.117 -0.446 0.000 1.087 490 I CA -1.108 59.999 61.300 -0.323 0.000 1.017 490 I CB 2.177 39.952 38.000 -0.374 0.000 1.226 490 I HN 0.414 nan 8.210 nan 0.000 0.443 491 F N 4.283 124.179 119.950 -0.091 0.000 2.493 491 F HA 0.600 5.135 4.527 0.014 0.000 0.329 491 F C -0.333 175.454 175.800 -0.022 0.000 1.126 491 F CA -0.706 57.253 58.000 -0.068 0.000 0.937 491 F CB 1.867 40.841 39.000 -0.044 0.000 1.146 491 F HN 0.171 nan 8.300 nan 0.000 0.442 492 I N 3.252 123.906 120.570 0.140 0.000 2.404 492 I HA 0.380 4.559 4.170 0.015 0.000 0.293 492 I C -0.408 175.816 176.117 0.178 0.000 0.992 492 I CA -0.837 60.565 61.300 0.171 0.000 1.149 492 I CB 1.855 39.984 38.000 0.216 0.000 1.315 492 I HN 0.576 nan 8.210 nan 0.000 0.446 493 K N 4.596 125.076 120.400 0.134 0.000 2.324 493 K HA 0.827 5.156 4.320 0.015 0.000 0.253 493 K C -1.320 175.332 176.600 0.086 0.000 0.932 493 K CA -0.493 55.836 56.287 0.071 0.000 0.799 493 K CB 2.308 34.812 32.500 0.008 0.000 1.154 493 K HN 0.760 nan 8.250 nan 0.000 0.425 494 A N 4.839 127.699 122.820 0.067 0.000 2.371 494 A HA 0.682 5.011 4.320 0.015 0.000 0.311 494 A C -1.042 176.577 177.584 0.057 0.000 1.068 494 A CA -0.852 51.239 52.037 0.090 0.000 0.744 494 A CB 0.663 19.775 19.000 0.186 0.000 1.239 494 A HN 0.721 nan 8.150 nan 0.000 0.435 495 I N 2.722 123.327 120.570 0.059 0.000 2.468 495 I HA 0.285 4.464 4.170 0.015 0.000 0.284 495 I C -0.857 175.284 176.117 0.039 0.000 1.038 495 I CA -0.779 60.554 61.300 0.054 0.000 1.083 495 I CB 1.969 39.979 38.000 0.017 0.000 1.223 495 I HN 0.295 nan 8.210 nan 0.000 0.443 496 V N 5.097 125.083 119.914 0.120 0.000 2.385 496 V HA 0.128 4.257 4.120 0.015 0.000 0.269 496 V C 0.381 176.491 176.094 0.026 0.000 1.043 496 V CA -0.456 61.887 62.300 0.072 0.000 0.906 496 V CB 1.370 33.336 31.823 0.237 0.000 0.995 496 V HN 0.684 nan 8.190 nan 0.000 0.467 497 D N 4.117 124.480 120.400 -0.062 0.000 2.425 497 D HA 0.076 4.725 4.640 0.015 0.000 0.247 497 D C 0.645 176.912 176.300 -0.056 0.000 1.147 497 D CA 0.013 53.975 54.000 -0.063 0.000 0.879 497 D CB 1.294 42.030 40.800 -0.106 0.000 1.179 497 D HN 0.488 nan 8.370 nan 0.000 0.456 498 L N 2.900 124.112 121.223 -0.018 0.000 2.628 498 L HA 0.062 4.411 4.340 0.015 0.000 0.229 498 L C 0.998 177.852 176.870 -0.025 0.000 1.137 498 L CA -0.096 54.743 54.840 -0.002 0.000 0.909 498 L CB -0.028 42.056 42.059 0.042 0.000 1.137 498 L HN 0.281 nan 8.230 nan 0.000 0.470 499 T N 1.039 115.563 114.554 -0.049 0.000 2.866 499 T HA 0.196 4.555 4.350 0.015 0.000 0.293 499 T C 1.281 175.944 174.700 -0.062 0.000 1.005 499 T CA 1.228 63.298 62.100 -0.051 0.000 1.162 499 T CB 0.778 69.609 68.868 -0.061 0.000 0.968 499 T HN 0.639 nan 8.240 nan 0.000 0.530 500 G N 2.472 111.247 108.800 -0.042 0.000 2.199 500 G HA2 -0.207 3.762 3.960 0.015 0.000 0.254 500 G HA3 -0.207 3.762 3.960 0.015 0.000 0.254 500 G C 0.109 174.993 174.900 -0.027 0.000 0.982 500 G CA 0.016 45.090 45.100 -0.042 0.000 0.632 500 G HN 0.632 nan 8.290 nan 0.000 0.529 501 L N 0.000 121.215 121.223 -0.013 0.000 2.949 501 L HA 0.000 4.349 4.340 0.015 0.000 0.249 501 L CA 0.000 54.850 54.840 0.016 0.000 0.813 501 L CB 0.000 42.089 42.059 0.050 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502