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 2i0e_1_A DATA FIRST_RESID 339 DATA SEQUENCE LTDFNFLMVL GKGSFGKVML SERKGTDELY AVKILKKDVV IQDDDVECTM DATA SEQUENCE VEKRVLALPG KPPFLTQLHS CFQTMDRLYF VMEYVNGGDL MYHIQQVGRF DATA SEQUENCE KEPHAVFYAA EIAIGLFFLQ SKGIIYRDLK LDNVMLDSEG HIKIADFGMC DATA SEQUENCE KENIWDGVTT KXFCGTPDYI APEIIAYQPY GKSVDWWAFG VLLYEMLAGQ DATA SEQUENCE APFEGEDEDE LFQSIMEHNV AYPKSMSKEA VAICKGLMTK HPGKRLGCGP DATA SEQUENCE EGERDIKEHA FFRYIDWEKL ERKEIQPPYK PKACGRXXEN FDRFFTRHPP DATA SEQUENCE VLXPPDQEVI RNIDQSEFEG FXFVNSEFLK P 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 339 L HA 0.000 nan 4.340 nan 0.000 0.249 339 L C 0.000 176.841 176.870 -0.048 0.000 1.165 339 L CA 0.000 54.849 54.840 0.015 0.000 0.813 339 L CB 0.000 42.013 42.059 -0.076 0.000 0.961 340 T N 0.064 114.530 114.554 -0.148 0.000 3.035 340 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 340 T C 0.981 175.546 174.700 -0.226 0.000 1.109 340 T CA 1.557 63.560 62.100 -0.162 0.000 1.119 340 T CB -0.237 68.544 68.868 -0.145 0.000 0.900 340 T HN 0.395 nan 8.240 nan 0.000 0.503 341 D N 0.117 120.313 120.400 -0.341 0.000 2.312 341 D HA 0.030 4.670 4.640 -0.000 0.000 0.211 341 D C -0.019 175.866 176.300 -0.692 0.000 0.964 341 D CA 0.660 54.313 54.000 -0.579 0.000 0.877 341 D CB 0.122 40.402 40.800 -0.867 0.000 0.924 341 D HN 0.390 nan 8.370 nan 0.000 0.515 342 F N 0.539 120.359 119.950 -0.218 0.000 2.480 342 F HA 0.296 4.823 4.527 -0.000 0.000 0.329 342 F C 0.479 176.047 175.800 -0.388 0.000 1.091 342 F CA -1.278 56.570 58.000 -0.254 0.000 0.972 342 F CB 1.234 40.084 39.000 -0.250 0.000 1.150 342 F HN -0.376 nan 8.300 nan 0.000 0.467 343 N N 2.389 121.044 118.700 -0.074 0.000 2.511 343 N HA 0.344 5.084 4.740 -0.000 0.000 0.249 343 N C -1.438 174.062 175.510 -0.016 0.000 0.971 343 N CA -0.479 52.498 53.050 -0.122 0.000 0.938 343 N CB 0.333 38.805 38.487 -0.025 0.000 1.131 343 N HN 0.215 nan 8.380 nan 0.000 0.505 344 F N 3.481 123.484 119.950 0.089 0.000 2.506 344 F HA 0.206 4.733 4.527 -0.000 0.000 0.371 344 F C 1.406 177.196 175.800 -0.016 0.000 1.078 344 F CA -0.551 57.472 58.000 0.038 0.000 1.195 344 F CB 0.418 39.446 39.000 0.046 0.000 1.099 344 F HN 0.452 nan 8.300 nan 0.000 0.548 345 L N 2.460 123.730 121.223 0.080 0.000 2.253 345 L HA 0.263 4.602 4.340 -0.000 0.000 0.205 345 L C 0.539 177.273 176.870 -0.228 0.000 1.078 345 L CA 0.496 55.226 54.840 -0.184 0.000 0.805 345 L CB 0.137 41.883 42.059 -0.522 0.000 0.963 345 L HN 0.603 nan 8.230 nan 0.000 0.459 346 M N -0.619 118.881 119.600 -0.167 0.000 2.490 346 M HA 0.311 4.791 4.480 -0.000 0.000 0.286 346 M C -1.866 174.412 176.300 -0.036 0.000 1.185 346 M CA -0.522 54.728 55.300 -0.084 0.000 0.912 346 M CB 2.286 34.768 32.600 -0.197 0.000 1.744 346 M HN -0.348 nan 8.290 nan 0.000 0.494 347 V N 5.472 125.394 119.914 0.013 0.000 2.405 347 V HA 0.125 4.245 4.120 -0.000 0.000 0.264 347 V C 0.996 177.109 176.094 0.032 0.000 1.048 347 V CA 0.049 62.352 62.300 0.004 0.000 0.966 347 V CB 0.750 32.583 31.823 0.016 0.000 1.015 347 V HN 0.884 nan 8.190 nan 0.000 0.477 348 L N 4.019 125.260 121.223 0.031 0.000 2.131 348 L HA 0.320 4.660 4.340 -0.000 0.000 0.206 348 L C 1.136 178.062 176.870 0.093 0.000 1.087 348 L CA 1.299 56.173 54.840 0.058 0.000 0.767 348 L CB -0.015 42.078 42.059 0.058 0.000 0.917 348 L HN 0.845 nan 8.230 nan 0.000 0.441 349 G N -0.823 108.064 108.800 0.144 0.000 2.387 349 G HA2 0.326 4.286 3.960 -0.000 0.000 0.294 349 G HA3 0.326 4.286 3.960 -0.000 0.000 0.294 349 G C -1.945 173.128 174.900 0.288 0.000 1.509 349 G CA -0.592 44.660 45.100 0.254 0.000 0.806 349 G HN -0.181 nan 8.290 nan 0.000 0.546 350 K N -0.135 120.349 120.400 0.140 0.000 2.513 350 K HA 0.725 5.045 4.320 -0.000 0.000 0.251 350 K C -0.117 176.192 176.600 -0.485 0.000 0.939 350 K CA -0.007 56.172 56.287 -0.181 0.000 0.793 350 K CB 2.054 34.492 32.500 -0.103 0.000 1.241 350 K HN 1.652 nan 8.250 nan 0.000 0.431 351 G N 0.159 108.399 108.800 -0.934 0.000 2.356 351 G HA2 0.000 3.960 3.960 -0.000 0.000 0.281 351 G HA3 0.000 3.960 3.960 -0.000 0.000 0.281 351 G C 0.177 174.597 174.900 -0.800 0.000 1.246 351 G CA -0.050 44.545 45.100 -0.840 0.000 0.889 351 G HN 0.518 nan 8.290 nan 0.000 0.486 352 S N -0.388 115.024 115.700 -0.480 0.000 2.493 352 S HA -0.078 4.392 4.470 -0.000 0.000 0.243 352 S C 1.740 176.250 174.600 -0.149 0.000 0.991 352 S CA 2.120 60.191 58.200 -0.214 0.000 0.957 352 S CB -0.657 62.513 63.200 -0.050 0.000 0.756 352 S HN 1.162 nan 8.310 nan 0.000 0.521 353 F N 0.363 120.282 119.950 -0.052 0.000 2.693 353 F HA 0.651 5.178 4.527 -0.000 0.000 0.303 353 F C 1.297 177.053 175.800 -0.074 0.000 1.097 353 F CA -0.604 57.352 58.000 -0.073 0.000 1.330 353 F CB -0.791 38.163 39.000 -0.077 0.000 1.067 353 F HN 0.379 nan 8.300 nan 0.000 0.565 354 G N 1.375 110.024 108.800 -0.251 0.000 2.498 354 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.245 354 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.245 354 G C -0.840 173.946 174.900 -0.190 0.000 1.204 354 G CA -0.148 44.851 45.100 -0.169 0.000 0.933 354 G HN 0.575 nan 8.290 nan 0.000 0.574 355 K N -0.493 119.875 120.400 -0.054 0.000 2.471 355 K HA 0.635 4.954 4.320 -0.000 0.000 0.252 355 K C -0.850 175.767 176.600 0.029 0.000 0.938 355 K CA -0.723 55.552 56.287 -0.019 0.000 0.796 355 K CB 2.046 34.492 32.500 -0.091 0.000 1.161 355 K HN 0.596 nan 8.250 nan 0.000 0.425 356 V N 5.078 125.053 119.914 0.102 0.000 2.459 356 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 356 V C -0.329 175.752 176.094 -0.022 0.000 1.029 356 V CA -0.826 61.508 62.300 0.056 0.000 0.874 356 V CB 1.558 33.441 31.823 0.100 0.000 0.985 356 V HN 0.753 nan 8.190 nan 0.000 0.438 357 M N 5.055 124.597 119.600 -0.097 0.000 2.294 357 M HA 0.482 4.962 4.480 -0.000 0.000 0.335 357 M C -0.752 175.523 176.300 -0.042 0.000 1.079 357 M CA -0.961 54.250 55.300 -0.148 0.000 0.982 357 M CB 1.616 33.936 32.600 -0.466 0.000 1.651 357 M HN 0.535 nan 8.290 nan 0.000 0.437 358 L N 3.267 124.454 121.223 -0.060 0.000 2.360 358 L HA 0.380 4.720 4.340 -0.000 0.000 0.276 358 L C -0.500 176.367 176.870 -0.005 0.000 1.121 358 L CA 0.854 55.622 54.840 -0.119 0.000 0.845 358 L CB 0.414 42.311 42.059 -0.270 0.000 1.143 358 L HN 0.733 nan 8.230 nan 0.000 0.452 359 S N 3.711 119.463 115.700 0.087 0.000 2.536 359 S HA 0.502 4.972 4.470 -0.000 0.000 0.287 359 S C -0.827 173.933 174.600 0.268 0.000 1.101 359 S CA -0.857 57.510 58.200 0.279 0.000 0.950 359 S CB 1.620 65.094 63.200 0.456 0.000 1.056 359 S HN 0.647 nan 8.310 nan 0.000 0.481 360 E N 1.432 121.771 120.200 0.232 0.000 2.313 360 E HA 0.281 4.631 4.350 -0.000 0.000 0.272 360 E C -0.236 176.501 176.600 0.228 0.000 1.038 360 E CA -0.517 55.998 56.400 0.192 0.000 0.863 360 E CB 1.013 30.780 29.700 0.112 0.000 1.060 360 E HN 0.284 nan 8.360 nan 0.000 0.402 361 R N 2.743 123.345 120.500 0.169 0.000 2.265 361 R HA 0.084 4.424 4.340 -0.000 0.000 0.328 361 R C -0.646 175.606 176.300 -0.079 0.000 0.969 361 R CA -0.596 55.489 56.100 -0.025 0.000 0.832 361 R CB 0.631 30.953 30.300 0.038 0.000 1.139 361 R HN 0.497 nan 8.270 nan 0.000 0.457 362 K N 3.342 123.638 120.400 -0.173 0.000 3.908 362 K HA -0.310 4.010 4.320 -0.000 0.000 0.279 362 K C 0.796 177.349 176.600 -0.079 0.000 0.889 362 K CA 1.434 57.635 56.287 -0.143 0.000 0.974 362 K CB -0.871 31.505 32.500 -0.206 0.000 1.646 362 K HN 1.005 nan 8.250 nan 0.000 0.435 363 G N 2.113 110.887 108.800 -0.043 0.000 2.480 363 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.246 363 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.246 363 G C 0.317 175.215 174.900 -0.003 0.000 1.073 363 G CA 0.732 45.819 45.100 -0.021 0.000 0.643 363 G HN 0.712 nan 8.290 nan 0.000 0.525 364 T N 1.811 116.364 114.554 -0.002 0.000 2.904 364 T HA 0.465 4.815 4.350 -0.000 0.000 0.290 364 T C 0.395 175.116 174.700 0.036 0.000 1.018 364 T CA 0.459 62.571 62.100 0.020 0.000 1.075 364 T CB 1.298 70.184 68.868 0.030 0.000 0.986 364 T HN 0.423 nan 8.240 nan 0.000 0.523 365 D N -0.037 120.385 120.400 0.036 0.000 2.881 365 D HA 0.153 4.793 4.640 -0.000 0.000 0.240 365 D C -0.118 176.202 176.300 0.034 0.000 1.249 365 D CA -0.467 53.554 54.000 0.035 0.000 0.839 365 D CB -0.306 40.508 40.800 0.022 0.000 1.042 365 D HN 0.554 nan 8.370 nan 0.000 0.475 366 E N 0.044 120.274 120.200 0.050 0.000 2.191 366 E HA 0.441 4.791 4.350 -0.000 0.000 0.278 366 E C -0.728 175.854 176.600 -0.030 0.000 0.972 366 E CA -1.034 55.369 56.400 0.006 0.000 0.804 366 E CB 1.687 31.428 29.700 0.070 0.000 1.110 366 E HN 0.026 nan 8.360 nan 0.000 0.394 367 L N 3.068 124.189 121.223 -0.169 0.000 2.329 367 L HA 0.453 4.793 4.340 -0.000 0.000 0.279 367 L C -1.185 175.477 176.870 -0.346 0.000 1.014 367 L CA -0.657 54.108 54.840 -0.125 0.000 0.814 367 L CB 0.446 42.494 42.059 -0.018 0.000 1.257 367 L HN 0.527 nan 8.230 nan 0.000 0.424 368 Y N 0.817 121.215 120.300 0.164 0.000 2.545 368 Y HA 0.727 5.277 4.550 -0.000 0.000 0.348 368 Y C 0.073 176.066 175.900 0.154 0.000 1.002 368 Y CA -1.137 57.090 58.100 0.211 0.000 1.039 368 Y CB 2.021 40.604 38.460 0.205 0.000 1.271 368 Y HN 0.584 nan 8.280 nan 0.000 0.467 369 A N 2.072 125.112 122.820 0.367 0.000 2.253 369 A HA 0.666 4.986 4.320 -0.000 0.000 0.316 369 A C -1.268 176.435 177.584 0.198 0.000 1.327 369 A CA -0.559 51.623 52.037 0.242 0.000 0.917 369 A CB -0.103 19.050 19.000 0.256 0.000 1.162 369 A HN 0.495 nan 8.150 nan 0.000 0.535 370 V N 3.949 123.925 119.914 0.103 0.000 2.347 370 V HA 0.296 4.416 4.120 -0.000 0.000 0.280 370 V C 0.342 176.457 176.094 0.035 0.000 1.021 370 V CA -0.547 61.780 62.300 0.045 0.000 0.847 370 V CB 1.315 33.102 31.823 -0.059 0.000 0.990 370 V HN 0.884 nan 8.190 nan 0.000 0.444 371 K N 6.145 126.617 120.400 0.120 0.000 2.211 371 K HA 0.611 4.931 4.320 -0.000 0.000 0.275 371 K C -1.069 175.581 176.600 0.083 0.000 1.024 371 K CA -0.475 55.883 56.287 0.118 0.000 0.887 371 K CB 0.894 33.477 32.500 0.139 0.000 1.084 371 K HN 0.637 nan 8.250 nan 0.000 0.463 372 I N 5.374 125.904 120.570 -0.066 0.000 2.362 372 I HA 0.236 4.405 4.170 -0.000 0.000 0.289 372 I C -0.986 175.007 176.117 -0.205 0.000 0.994 372 I CA -1.185 59.949 61.300 -0.278 0.000 1.158 372 I CB 1.389 39.191 38.000 -0.331 0.000 1.315 372 I HN 0.435 nan 8.210 nan 0.000 0.451 373 L N 7.174 128.242 121.223 -0.258 0.000 2.329 373 L HA 0.445 4.785 4.340 -0.000 0.000 0.279 373 L C -0.197 176.498 176.870 -0.291 0.000 1.014 373 L CA -0.889 53.832 54.840 -0.198 0.000 0.814 373 L CB 1.673 43.675 42.059 -0.094 0.000 1.257 373 L HN 0.413 nan 8.230 nan 0.000 0.424 374 K N 3.952 124.229 120.400 -0.205 0.000 2.262 374 K HA 0.260 4.580 4.320 -0.000 0.000 0.282 374 K C 0.582 177.077 176.600 -0.174 0.000 1.066 374 K CA -0.461 55.714 56.287 -0.188 0.000 0.901 374 K CB 1.181 33.611 32.500 -0.118 0.000 1.089 374 K HN 0.454 nan 8.250 nan 0.000 0.476 375 K N 1.725 121.976 120.400 -0.248 0.000 2.059 375 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 375 K C 1.423 178.045 176.600 0.038 0.000 1.050 375 K CA 2.332 58.480 56.287 -0.232 0.000 0.927 375 K CB -0.007 32.290 32.500 -0.338 0.000 0.714 375 K HN 0.727 nan 8.250 nan 0.000 0.447 376 D N 0.579 120.990 120.400 0.018 0.000 2.219 376 D HA -0.122 4.518 4.640 -0.000 0.000 0.205 376 D C 1.855 178.173 176.300 0.031 0.000 0.970 376 D CA 1.005 55.032 54.000 0.045 0.000 0.851 376 D CB -0.318 40.495 40.800 0.021 0.000 0.943 376 D HN 0.061 nan 8.370 nan 0.000 0.488 377 V N 1.600 121.516 119.914 0.003 0.000 2.379 377 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 377 V C 2.937 179.042 176.094 0.019 0.000 1.044 377 V CA 1.576 63.874 62.300 -0.003 0.000 1.036 377 V CB -0.405 31.399 31.823 -0.032 0.000 0.664 377 V HN 0.314 nan 8.190 nan 0.000 0.453 378 V N -0.849 119.089 119.914 0.041 0.000 2.548 378 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 378 V C 2.114 178.271 176.094 0.105 0.000 1.055 378 V CA 1.622 63.970 62.300 0.080 0.000 1.065 378 V CB -0.505 31.388 31.823 0.118 0.000 0.681 378 V HN 0.433 nan 8.190 nan 0.000 0.462 379 I N 0.216 120.864 120.570 0.129 0.000 2.179 379 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 379 I C 2.811 178.956 176.117 0.046 0.000 1.088 379 I CA 2.334 63.686 61.300 0.086 0.000 1.357 379 I CB -0.622 37.433 38.000 0.091 0.000 1.051 379 I HN 0.391 nan 8.210 nan 0.000 0.409 380 Q N 0.887 120.711 119.800 0.040 0.000 2.135 380 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 380 Q C 1.099 177.109 176.000 0.018 0.000 0.981 380 Q CA 1.727 57.544 55.803 0.022 0.000 0.856 380 Q CB 0.147 28.893 28.738 0.014 0.000 0.902 380 Q HN 0.444 nan 8.270 nan 0.000 0.425 381 D N -0.242 120.171 120.400 0.021 0.000 2.349 381 D HA 0.020 4.660 4.640 -0.000 0.000 0.214 381 D C -0.605 175.710 176.300 0.025 0.000 1.063 381 D CA 0.204 54.215 54.000 0.018 0.000 0.847 381 D CB 0.049 40.857 40.800 0.014 0.000 0.933 381 D HN 0.210 nan 8.370 nan 0.000 0.513 382 D N 1.328 121.745 120.400 0.029 0.000 2.810 382 D HA -0.163 4.477 4.640 -0.000 0.000 0.224 382 D C -0.588 175.737 176.300 0.041 0.000 1.222 382 D CA 0.487 54.506 54.000 0.031 0.000 0.698 382 D CB -0.335 40.476 40.800 0.018 0.000 0.961 382 D HN 0.066 nan 8.370 nan 0.000 0.403 383 D N -0.108 120.326 120.400 0.057 0.000 2.587 383 D HA 0.092 4.732 4.640 -0.000 0.000 0.233 383 D C 1.613 177.976 176.300 0.105 0.000 1.213 383 D CA -0.110 53.932 54.000 0.070 0.000 0.827 383 D CB 0.471 41.308 40.800 0.062 0.000 1.006 383 D HN 0.219 nan 8.370 nan 0.000 0.490 384 V N 1.333 121.305 119.914 0.096 0.000 2.255 384 V HA -0.208 3.912 4.120 -0.000 0.000 0.243 384 V C 2.692 178.855 176.094 0.116 0.000 1.038 384 V CA 1.556 63.927 62.300 0.118 0.000 1.008 384 V CB -0.350 31.481 31.823 0.013 0.000 0.645 384 V HN 0.305 nan 8.190 nan 0.000 0.449 385 E N 1.947 122.191 120.200 0.072 0.000 2.058 385 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 385 E C 2.311 178.965 176.600 0.090 0.000 0.997 385 E CA 2.443 58.884 56.400 0.069 0.000 0.801 385 E CB -1.466 28.259 29.700 0.042 0.000 0.746 385 E HN 0.753 nan 8.360 nan 0.000 0.450 386 C N 0.269 119.621 119.300 0.087 0.000 2.456 386 C HA 0.187 4.647 4.460 -0.000 0.000 0.279 386 C C 2.628 177.692 174.990 0.122 0.000 1.427 386 C CA 0.645 59.714 59.018 0.085 0.000 1.778 386 C CB -1.344 26.434 27.740 0.063 0.000 1.842 386 C HN 0.359 nan 8.230 nan 0.000 0.531 387 T N 1.797 116.455 114.554 0.173 0.000 2.812 387 T HA -0.023 4.327 4.350 -0.000 0.000 0.264 387 T C 1.988 176.892 174.700 0.340 0.000 1.042 387 T CA 1.680 63.946 62.100 0.277 0.000 1.140 387 T CB -0.216 68.850 68.868 0.329 0.000 0.870 387 T HN 0.427 nan 8.240 nan 0.000 0.445 388 M N 0.972 120.731 119.600 0.265 0.000 2.175 388 M HA 0.009 4.489 4.480 -0.000 0.000 0.264 388 M C 2.433 178.811 176.300 0.131 0.000 1.063 388 M CA 0.896 56.323 55.300 0.213 0.000 1.119 388 M CB -1.491 31.207 32.600 0.163 0.000 1.377 388 M HN 0.121 nan 8.290 nan 0.000 0.415 389 V N 0.540 120.519 119.914 0.109 0.000 2.255 389 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 389 V C 2.440 178.579 176.094 0.075 0.000 1.051 389 V CA 2.200 64.542 62.300 0.069 0.000 1.018 389 V CB -0.799 31.058 31.823 0.057 0.000 0.641 389 V HN 0.503 nan 8.190 nan 0.000 0.445 390 E N 0.034 120.299 120.200 0.109 0.000 2.085 390 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 390 E C 2.390 179.055 176.600 0.107 0.000 0.994 390 E CA 1.570 58.031 56.400 0.103 0.000 0.801 390 E CB -0.136 29.588 29.700 0.041 0.000 0.743 390 E HN 0.455 nan 8.360 nan 0.000 0.453 391 K N 0.754 121.272 120.400 0.196 0.000 2.026 391 K HA -0.191 4.128 4.320 -0.000 0.000 0.208 391 K C 2.254 178.811 176.600 -0.072 0.000 1.048 391 K CA 1.244 57.629 56.287 0.165 0.000 0.929 391 K CB -0.142 32.427 32.500 0.115 0.000 0.713 391 K HN 0.001 nan 8.250 nan 0.000 0.439 392 R N 0.181 120.646 120.500 -0.059 0.000 2.081 392 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 392 R C 2.311 178.543 176.300 -0.113 0.000 1.131 392 R CA 1.348 57.383 56.100 -0.108 0.000 0.960 392 R CB -0.114 30.157 30.300 -0.048 0.000 0.856 392 R HN 0.035 nan 8.270 nan 0.000 0.436 393 V N 0.777 120.643 119.914 -0.080 0.000 2.323 393 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 393 V C 2.193 178.157 176.094 -0.218 0.000 1.041 393 V CA 1.557 63.781 62.300 -0.128 0.000 1.025 393 V CB -0.355 31.412 31.823 -0.094 0.000 0.656 393 V HN 0.314 nan 8.190 nan 0.000 0.451 394 L N 0.362 121.480 121.223 -0.174 0.000 2.079 394 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 394 L C 2.379 179.183 176.870 -0.109 0.000 1.081 394 L CA 1.665 56.421 54.840 -0.140 0.000 0.752 394 L CB -0.598 41.485 42.059 0.040 0.000 0.896 394 L HN 0.369 nan 8.230 nan 0.000 0.433 395 A N -0.635 122.065 122.820 -0.199 0.000 2.251 395 A HA 0.194 4.514 4.320 -0.000 0.000 0.209 395 A C 0.964 178.485 177.584 -0.104 0.000 1.187 395 A CA -0.268 51.578 52.037 -0.317 0.000 0.823 395 A CB -0.434 17.973 19.000 -0.989 0.000 0.846 395 A HN 0.215 nan 8.150 nan 0.000 0.486 396 L N 1.898 123.098 121.223 -0.038 0.000 2.559 396 L HA 0.081 4.421 4.340 -0.000 0.000 0.282 396 L C -1.801 175.151 176.870 0.136 0.000 1.232 396 L CA -0.989 53.898 54.840 0.078 0.000 0.885 396 L CB 0.213 42.379 42.059 0.179 0.000 1.131 396 L HN 0.219 nan 8.230 nan 0.000 0.498 397 P HA 0.127 nan 4.420 nan 0.000 0.279 397 P C 0.463 177.856 177.300 0.155 0.000 1.239 397 P CA 0.068 63.252 63.100 0.141 0.000 0.789 397 P CB 1.390 33.167 31.700 0.127 0.000 0.933 398 G N 1.780 110.605 108.800 0.041 0.000 2.160 398 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.251 398 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.251 398 G C 0.035 174.740 174.900 -0.326 0.000 1.008 398 G CA -0.093 44.985 45.100 -0.036 0.000 0.724 398 G HN 0.581 nan 8.290 nan 0.000 0.514 399 K N 1.345 121.447 120.400 -0.496 0.000 2.436 399 K HA 0.347 4.667 4.320 -0.000 0.000 0.275 399 K C -1.431 174.765 176.600 -0.673 0.000 0.999 399 K CA -0.797 54.893 56.287 -0.996 0.000 0.980 399 K CB 0.623 32.794 32.500 -0.548 0.000 0.919 399 K HN 0.210 nan 8.250 nan 0.000 0.484 400 P HA 0.027 nan 4.420 nan 0.000 0.271 400 P C -2.240 174.751 177.300 -0.516 0.000 1.233 400 P CA -1.281 61.536 63.100 -0.471 0.000 0.789 400 P CB 0.101 31.631 31.700 -0.284 0.000 0.951 401 P HA -0.066 nan 4.420 nan 0.000 0.222 401 P C 0.698 177.688 177.300 -0.517 0.000 1.147 401 P CA 1.312 63.996 63.100 -0.693 0.000 0.790 401 P CB -0.336 30.824 31.700 -0.900 0.000 0.780 402 F N -1.407 118.496 119.950 -0.079 0.000 2.797 402 F HA 0.164 4.690 4.527 -0.000 0.000 0.302 402 F C 1.123 176.920 175.800 -0.006 0.000 1.130 402 F CA -0.194 57.787 58.000 -0.031 0.000 1.387 402 F CB -0.849 38.138 39.000 -0.022 0.000 1.107 402 F HN -0.178 nan 8.300 nan 0.000 0.577 403 L N -0.213 121.050 121.223 0.067 0.000 2.322 403 L HA 0.326 4.666 4.340 -0.000 0.000 0.279 403 L C 0.749 177.684 176.870 0.109 0.000 1.036 403 L CA -0.698 54.221 54.840 0.131 0.000 0.807 403 L CB 1.489 43.574 42.059 0.043 0.000 1.226 403 L HN -0.218 nan 8.230 nan 0.000 0.433 404 T N 2.572 117.258 114.554 0.220 0.000 2.902 404 T HA 0.015 4.364 4.350 -0.000 0.000 0.301 404 T C 0.075 174.882 174.700 0.179 0.000 1.012 404 T CA 0.023 62.235 62.100 0.186 0.000 1.151 404 T CB 0.088 69.084 68.868 0.213 0.000 0.946 404 T HN 0.476 nan 8.240 nan 0.000 0.542 405 Q N 2.744 122.627 119.800 0.138 0.000 2.288 405 Q HA 0.356 4.695 4.340 -0.000 0.000 0.254 405 Q C -0.498 175.737 176.000 0.392 0.000 0.932 405 Q CA -0.655 55.248 55.803 0.166 0.000 0.902 405 Q CB 1.299 30.004 28.738 -0.055 0.000 1.203 405 Q HN 0.506 nan 8.270 nan 0.000 0.415 406 L N 3.029 124.496 121.223 0.407 0.000 2.264 406 L HA 0.134 4.474 4.340 -0.000 0.000 0.289 406 L C 0.884 178.127 176.870 0.621 0.000 1.044 406 L CA 0.172 55.297 54.840 0.474 0.000 0.807 406 L CB 0.721 42.989 42.059 0.347 0.000 1.192 406 L HN 0.697 nan 8.230 nan 0.000 0.425 407 H N 3.186 122.493 119.070 0.395 0.000 2.317 407 H HA 0.150 4.705 4.556 -0.000 0.000 0.304 407 H C -0.069 175.293 175.328 0.057 0.000 1.067 407 H CA 1.002 57.012 56.048 -0.063 0.000 1.352 407 H CB 0.635 30.104 29.762 -0.489 0.000 1.398 407 H HN 0.714 nan 8.280 nan 0.000 0.510 408 S N -1.185 114.672 115.700 0.262 0.000 2.595 408 S HA 0.439 4.909 4.470 -0.000 0.000 0.270 408 S C -1.417 173.349 174.600 0.276 0.000 1.145 408 S CA -0.900 57.441 58.200 0.234 0.000 0.825 408 S CB 1.633 64.969 63.200 0.227 0.000 1.107 408 S HN 0.276 nan 8.310 nan 0.000 0.461 409 C N 2.038 121.473 119.300 0.225 0.000 2.563 409 C HA 1.008 5.468 4.460 -0.000 0.000 0.314 409 C C -0.899 174.270 174.990 0.300 0.000 1.199 409 C CA -0.518 58.526 59.018 0.043 0.000 1.564 409 C CB 0.308 27.784 27.740 -0.440 0.000 2.173 409 C HN 0.936 nan 8.230 nan 0.000 0.485 410 F N 1.349 121.510 119.950 0.352 0.000 2.779 410 F HA 0.761 5.288 4.527 -0.000 0.000 0.316 410 F C -1.159 174.827 175.800 0.310 0.000 1.164 410 F CA -0.859 57.337 58.000 0.328 0.000 0.924 410 F CB 1.039 40.149 39.000 0.183 0.000 1.348 410 F HN 0.610 nan 8.300 nan 0.000 0.467 411 Q N 0.299 120.415 119.800 0.528 0.000 2.501 411 Q HA 0.785 5.125 4.340 -0.000 0.000 0.288 411 Q C -1.609 174.596 176.000 0.340 0.000 1.051 411 Q CA -0.809 55.152 55.803 0.263 0.000 0.788 411 Q CB 2.790 31.493 28.738 -0.058 0.000 1.469 411 Q HN 0.978 nan 8.270 nan 0.000 0.416 412 T N -2.561 112.136 114.554 0.240 0.000 2.773 412 T HA 0.411 4.761 4.350 -0.000 0.000 0.278 412 T C 0.725 175.467 174.700 0.071 0.000 1.011 412 T CA -0.752 61.455 62.100 0.179 0.000 1.014 412 T CB 0.810 69.826 68.868 0.246 0.000 1.293 412 T HN 0.534 nan 8.240 nan 0.000 0.554 413 M N 1.865 121.503 119.600 0.062 0.000 2.149 413 M HA -0.028 4.451 4.480 -0.000 0.000 0.261 413 M C 1.560 177.858 176.300 -0.004 0.000 1.064 413 M CA 1.772 57.093 55.300 0.035 0.000 1.102 413 M CB -0.708 31.917 32.600 0.041 0.000 1.369 413 M HN 0.807 nan 8.290 nan 0.000 0.408 414 D N -2.089 118.304 120.400 -0.012 0.000 2.422 414 D HA 0.093 4.733 4.640 -0.000 0.000 0.218 414 D C 0.544 176.750 176.300 -0.156 0.000 1.047 414 D CA 0.232 54.199 54.000 -0.054 0.000 0.885 414 D CB 0.279 41.071 40.800 -0.013 0.000 1.035 414 D HN 0.215 nan 8.370 nan 0.000 0.502 415 R N -0.193 120.201 120.500 -0.176 0.000 2.837 415 R HA 0.670 5.010 4.340 -0.000 0.000 0.271 415 R C -0.878 175.102 176.300 -0.534 0.000 0.993 415 R CA -0.752 55.127 56.100 -0.369 0.000 0.931 415 R CB 2.497 32.553 30.300 -0.407 0.000 1.206 415 R HN -0.098 nan 8.270 nan 0.000 0.474 416 L N 1.851 122.632 121.223 -0.737 0.000 2.325 416 L HA 0.524 4.864 4.340 -0.000 0.000 0.278 416 L C -1.150 175.220 176.870 -0.834 0.000 1.023 416 L CA -0.731 53.595 54.840 -0.856 0.000 0.811 416 L CB 1.032 42.509 42.059 -0.969 0.000 1.249 416 L HN 0.501 nan 8.230 nan 0.000 0.431 417 Y N 1.818 121.792 120.300 -0.543 0.000 2.338 417 Y HA 0.451 5.000 4.550 -0.000 0.000 0.333 417 Y C -0.696 174.954 175.900 -0.418 0.000 0.968 417 Y CA -0.420 57.366 58.100 -0.525 0.000 1.123 417 Y CB 1.505 39.306 38.460 -1.100 0.000 1.165 417 Y HN 0.274 nan 8.280 nan 0.000 0.452 418 F N 2.824 122.794 119.950 0.034 0.000 2.388 418 F HA 0.480 5.007 4.527 -0.000 0.000 0.358 418 F C -0.236 175.600 175.800 0.060 0.000 1.122 418 F CA -1.144 56.910 58.000 0.090 0.000 1.056 418 F CB 1.191 40.264 39.000 0.121 0.000 1.155 418 F HN 0.094 nan 8.300 nan 0.000 0.461 419 V N 5.728 125.783 119.914 0.234 0.000 2.304 419 V HA 0.225 4.345 4.120 -0.000 0.000 0.262 419 V C 0.215 176.510 176.094 0.336 0.000 1.061 419 V CA -0.458 61.953 62.300 0.184 0.000 0.872 419 V CB 0.021 31.910 31.823 0.109 0.000 1.077 419 V HN 0.591 nan 8.190 nan 0.000 0.480 420 M N 3.354 123.177 119.600 0.370 0.000 2.409 420 M HA 0.402 4.882 4.480 -0.000 0.000 0.329 420 M C 0.521 177.158 176.300 0.562 0.000 1.180 420 M CA -0.654 54.907 55.300 0.436 0.000 1.053 420 M CB 1.147 33.935 32.600 0.314 0.000 1.586 420 M HN 0.821 nan 8.290 nan 0.000 0.461 421 E N 1.330 121.887 120.200 0.595 0.000 2.437 421 E HA -0.035 4.315 4.350 -0.000 0.000 0.263 421 E C -1.384 175.421 176.600 0.342 0.000 1.030 421 E CA -0.123 56.579 56.400 0.503 0.000 0.934 421 E CB 0.358 30.270 29.700 0.352 0.000 0.943 421 E HN 0.531 nan 8.360 nan 0.000 0.444 422 Y N 3.090 123.454 120.300 0.108 0.000 2.327 422 Y HA 0.348 4.898 4.550 -0.000 0.000 0.336 422 Y C -1.145 174.789 175.900 0.057 0.000 1.035 422 Y CA -0.959 57.185 58.100 0.072 0.000 1.165 422 Y CB 0.919 39.399 38.460 0.033 0.000 1.181 422 Y HN 0.334 nan 8.280 nan 0.000 0.494 423 V N 7.473 127.166 119.914 -0.369 0.000 2.370 423 V HA 0.218 4.338 4.120 -0.000 0.000 0.283 423 V C -0.075 175.657 176.094 -0.604 0.000 1.023 423 V CA -0.612 61.469 62.300 -0.364 0.000 0.857 423 V CB 1.227 32.982 31.823 -0.114 0.000 0.985 423 V HN 0.888 nan 8.190 nan 0.000 0.443 424 N N 3.118 121.495 118.700 -0.539 0.000 2.171 424 N HA 0.101 4.841 4.740 -0.000 0.000 0.212 424 N C 1.386 176.845 175.510 -0.084 0.000 1.184 424 N CA 0.522 53.323 53.050 -0.415 0.000 0.888 424 N CB 0.682 38.926 38.487 -0.406 0.000 1.038 424 N HN 0.570 nan 8.380 nan 0.000 0.517 425 G N -0.331 108.455 108.800 -0.022 0.000 2.776 425 G HA2 0.393 4.353 3.960 -0.000 0.000 0.209 425 G HA3 0.393 4.353 3.960 -0.000 0.000 0.209 425 G C 0.685 175.774 174.900 0.316 0.000 1.145 425 G CA 0.157 45.325 45.100 0.113 0.000 0.791 425 G HN 0.725 nan 8.290 nan 0.000 0.530 426 G N 0.167 109.115 108.800 0.247 0.000 2.719 426 G HA2 0.155 4.115 3.960 -0.000 0.000 0.686 426 G HA3 0.155 4.115 3.960 -0.000 0.000 0.686 426 G C -0.398 174.739 174.900 0.394 0.000 1.201 426 G CA -0.132 45.178 45.100 0.351 0.000 0.768 426 G HN 0.748 nan 8.290 nan 0.000 0.629 427 D N -0.079 120.504 120.400 0.305 0.000 2.451 427 D HA 0.545 5.185 4.640 -0.000 0.000 0.259 427 D C 1.516 178.030 176.300 0.356 0.000 1.201 427 D CA -0.749 53.396 54.000 0.241 0.000 1.028 427 D CB 0.663 41.529 40.800 0.111 0.000 1.095 427 D HN 0.439 nan 8.370 nan 0.000 0.539 428 L N -0.830 120.518 121.223 0.208 0.000 2.270 428 L HA 0.109 4.449 4.340 -0.000 0.000 0.210 428 L C 2.129 179.115 176.870 0.193 0.000 1.104 428 L CA 1.145 56.109 54.840 0.208 0.000 0.804 428 L CB -0.495 41.621 42.059 0.096 0.000 0.937 428 L HN 0.564 nan 8.230 nan 0.000 0.450 429 M N -2.578 117.108 119.600 0.143 0.000 2.175 429 M HA -0.204 4.276 4.480 -0.000 0.000 0.264 429 M C 2.221 178.572 176.300 0.086 0.000 1.063 429 M CA 1.796 57.147 55.300 0.085 0.000 1.119 429 M CB -1.092 31.560 32.600 0.086 0.000 1.377 429 M HN 0.181 nan 8.290 nan 0.000 0.415 430 Y N 1.149 121.456 120.300 0.011 0.000 2.207 430 Y HA -0.261 4.289 4.550 -0.000 0.000 0.287 430 Y C 2.354 178.185 175.900 -0.114 0.000 1.156 430 Y CA 1.708 59.771 58.100 -0.061 0.000 1.182 430 Y CB -0.655 37.754 38.460 -0.086 0.000 0.979 430 Y HN 0.281 nan 8.280 nan 0.000 0.521 431 H N -0.600 118.365 119.070 -0.176 0.000 2.436 431 H HA -0.060 4.496 4.556 -0.000 0.000 0.294 431 H C 2.345 177.556 175.328 -0.196 0.000 1.048 431 H CA 1.369 57.297 56.048 -0.201 0.000 1.353 431 H CB 0.170 29.986 29.762 0.091 0.000 1.414 431 H HN 0.339 nan 8.280 nan 0.000 0.536 432 I N 1.376 121.827 120.570 -0.199 0.000 2.163 432 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 432 I C 2.348 178.295 176.117 -0.283 0.000 1.085 432 I CA 1.133 62.156 61.300 -0.462 0.000 1.347 432 I CB -0.751 37.031 38.000 -0.363 0.000 1.044 432 I HN 0.250 nan 8.210 nan 0.000 0.408 433 Q N 0.957 120.644 119.800 -0.188 0.000 2.045 433 Q HA -0.275 4.064 4.340 -0.000 0.000 0.206 433 Q C 2.098 177.998 176.000 -0.165 0.000 0.991 433 Q CA 2.220 57.938 55.803 -0.142 0.000 0.851 433 Q CB -1.028 27.666 28.738 -0.074 0.000 0.911 433 Q HN 0.762 nan 8.270 nan 0.000 0.418 434 Q N 0.540 120.194 119.800 -0.243 0.000 2.152 434 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 434 Q C 1.661 177.575 176.000 -0.143 0.000 0.985 434 Q CA 2.481 58.156 55.803 -0.214 0.000 0.863 434 Q CB -0.204 28.352 28.738 -0.304 0.000 0.904 434 Q HN 0.357 nan 8.270 nan 0.000 0.422 435 V N -5.120 114.707 119.914 -0.146 0.000 3.604 435 V HA 0.534 4.654 4.120 -0.000 0.000 0.277 435 V C 1.445 177.461 176.094 -0.131 0.000 1.399 435 V CA 0.338 62.570 62.300 -0.114 0.000 1.034 435 V CB 0.241 32.030 31.823 -0.058 0.000 0.824 435 V HN 0.515 nan 8.190 nan 0.000 0.439 436 G N 1.821 110.523 108.800 -0.162 0.000 2.550 436 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.233 436 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.233 436 G C 0.472 175.243 174.900 -0.216 0.000 1.170 436 G CA 0.812 45.817 45.100 -0.158 0.000 0.693 436 G HN 1.126 nan 8.290 nan 0.000 0.512 437 R N -1.252 119.101 120.500 -0.245 0.000 2.712 437 R HA 0.614 4.954 4.340 -0.000 0.000 0.272 437 R C -1.634 174.531 176.300 -0.225 0.000 1.032 437 R CA -0.987 54.936 56.100 -0.294 0.000 0.874 437 R CB 0.242 30.436 30.300 -0.177 0.000 1.256 437 R HN 0.241 nan 8.270 nan 0.000 0.468 438 F N 1.667 121.600 119.950 -0.028 0.000 2.404 438 F HA 0.438 4.965 4.527 -0.000 0.000 0.339 438 F C 0.793 176.546 175.800 -0.079 0.000 1.105 438 F CA -0.943 57.049 58.000 -0.013 0.000 1.087 438 F CB 1.257 40.339 39.000 0.137 0.000 1.143 438 F HN 0.259 nan 8.300 nan 0.000 0.491 439 K N 2.152 122.546 120.400 -0.010 0.000 2.485 439 K HA -0.075 4.245 4.320 -0.000 0.000 0.277 439 K C 1.311 177.897 176.600 -0.023 0.000 0.990 439 K CA 0.088 56.298 56.287 -0.129 0.000 0.994 439 K CB 0.630 32.910 32.500 -0.366 0.000 0.906 439 K HN 0.756 nan 8.250 nan 0.000 0.488 440 E N 3.303 123.507 120.200 0.007 0.000 2.065 440 E HA -0.204 4.146 4.350 -0.000 0.000 0.201 440 E C -0.949 175.660 176.600 0.016 0.000 1.016 440 E CA 1.554 57.989 56.400 0.060 0.000 0.818 440 E CB -0.531 29.206 29.700 0.061 0.000 0.749 440 E HN 0.432 nan 8.360 nan 0.000 0.453 441 P HA -0.157 nan 4.420 nan 0.000 0.216 441 P C 0.624 177.949 177.300 0.041 0.000 1.150 441 P CA 1.463 64.558 63.100 -0.008 0.000 0.843 441 P CB -0.077 31.622 31.700 -0.001 0.000 0.787 442 H N -0.492 118.471 119.070 -0.178 0.000 2.326 442 H HA 0.022 4.578 4.556 -0.000 0.000 0.301 442 H C 2.038 177.177 175.328 -0.315 0.000 1.081 442 H CA 1.364 57.199 56.048 -0.354 0.000 1.334 442 H CB -1.277 28.308 29.762 -0.296 0.000 1.385 442 H HN 0.034 nan 8.280 nan 0.000 0.504 443 A N 0.659 123.569 122.820 0.150 0.000 1.902 443 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 443 A C 2.670 180.411 177.584 0.262 0.000 1.181 443 A CA 2.025 54.241 52.037 0.298 0.000 0.623 443 A CB -1.166 18.056 19.000 0.370 0.000 0.818 443 A HN 0.353 nan 8.150 nan 0.000 0.443 444 V N -1.357 118.621 119.914 0.105 0.000 2.343 444 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 444 V C 2.139 178.314 176.094 0.134 0.000 1.051 444 V CA 2.540 64.863 62.300 0.038 0.000 1.036 444 V CB -0.804 30.696 31.823 -0.539 0.000 0.654 444 V HN 0.512 nan 8.190 nan 0.000 0.451 445 F N 0.656 120.486 119.950 -0.200 0.000 2.069 445 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 445 F C 2.204 177.845 175.800 -0.264 0.000 1.113 445 F CA 2.543 60.344 58.000 -0.332 0.000 1.214 445 F CB -0.552 38.117 39.000 -0.552 0.000 0.978 445 F HN 0.307 nan 8.300 nan 0.000 0.474 446 Y N 0.506 120.880 120.300 0.124 0.000 2.181 446 Y HA -0.126 4.424 4.550 -0.000 0.000 0.288 446 Y C 2.625 178.544 175.900 0.031 0.000 1.146 446 Y CA 0.817 58.923 58.100 0.011 0.000 1.164 446 Y CB -1.698 36.790 38.460 0.046 0.000 0.982 446 Y HN 0.183 nan 8.280 nan 0.000 0.515 447 A N 0.085 123.104 122.820 0.332 0.000 1.933 447 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 447 A C 2.482 180.350 177.584 0.474 0.000 1.175 447 A CA 1.885 54.203 52.037 0.470 0.000 0.628 447 A CB -1.149 18.244 19.000 0.654 0.000 0.814 447 A HN 0.400 nan 8.150 nan 0.000 0.444 448 A N -0.224 122.695 122.820 0.166 0.000 1.897 448 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 448 A C 1.919 179.382 177.584 -0.200 0.000 1.181 448 A CA 1.419 53.327 52.037 -0.214 0.000 0.620 448 A CB -0.479 18.069 19.000 -0.754 0.000 0.821 448 A HN 0.603 nan 8.150 nan 0.000 0.443 449 E N -0.218 119.702 120.200 -0.467 0.000 2.110 449 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 449 E C 1.884 178.257 176.600 -0.378 0.000 0.988 449 E CA 1.191 57.099 56.400 -0.821 0.000 0.804 449 E CB -0.309 28.629 29.700 -1.270 0.000 0.745 449 E HN 0.704 nan 8.360 nan 0.000 0.458 450 I N 1.207 121.725 120.570 -0.086 0.000 2.179 450 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 450 I C 2.612 178.745 176.117 0.027 0.000 1.088 450 I CA 0.979 62.321 61.300 0.070 0.000 1.357 450 I CB -0.325 37.823 38.000 0.246 0.000 1.051 450 I HN 0.055 nan 8.210 nan 0.000 0.409 451 A N 1.017 123.853 122.820 0.025 0.000 1.902 451 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 451 A C 2.303 179.479 177.584 -0.680 0.000 1.181 451 A CA 1.420 53.197 52.037 -0.433 0.000 0.623 451 A CB -0.855 17.858 19.000 -0.477 0.000 0.818 451 A HN 0.366 nan 8.150 nan 0.000 0.443 452 I N -0.164 120.320 120.570 -0.143 0.000 2.151 452 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 452 I C 2.690 178.911 176.117 0.174 0.000 1.080 452 I CA 1.356 62.769 61.300 0.188 0.000 1.339 452 I CB -0.591 37.643 38.000 0.390 0.000 1.039 452 I HN 0.415 nan 8.210 nan 0.000 0.409 453 G N 0.667 109.545 108.800 0.130 0.000 2.440 453 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 453 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 453 G C 1.689 176.632 174.900 0.072 0.000 1.154 453 G CA 0.595 45.772 45.100 0.128 0.000 0.767 453 G HN 0.286 nan 8.290 nan 0.000 0.552 454 L N -0.602 120.558 121.223 -0.106 0.000 2.056 454 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 454 L C 2.720 179.614 176.870 0.041 0.000 1.078 454 L CA 0.640 55.374 54.840 -0.177 0.000 0.749 454 L CB -0.463 41.287 42.059 -0.515 0.000 0.901 454 L HN 0.083 nan 8.230 nan 0.000 0.433 455 F N -0.430 119.618 119.950 0.164 0.000 2.120 455 F HA -0.287 4.240 4.527 0.000 0.000 0.300 455 F C 2.384 178.264 175.800 0.134 0.000 1.095 455 F CA 1.245 59.339 58.000 0.156 0.000 1.249 455 F CB -1.202 37.859 39.000 0.101 0.000 0.995 455 F HN 0.016 nan 8.300 nan 0.000 0.480 456 F N 0.320 120.394 119.950 0.207 0.000 2.146 456 F HA -0.123 4.404 4.527 0.000 0.000 0.298 456 F C 2.058 177.893 175.800 0.058 0.000 1.096 456 F CA 1.354 59.421 58.000 0.112 0.000 1.275 456 F CB -0.536 38.506 39.000 0.070 0.000 1.008 456 F HN -0.128 nan 8.300 nan 0.000 0.480 457 L N 0.128 121.359 121.223 0.013 0.000 1.989 457 L HA -0.269 4.070 4.340 -0.000 0.000 0.211 457 L C 2.518 179.291 176.870 -0.162 0.000 1.071 457 L CA 1.851 56.614 54.840 -0.128 0.000 0.749 457 L CB -0.981 41.082 42.059 0.007 0.000 0.890 457 L HN 0.226 nan 8.230 nan 0.000 0.431 458 Q N -0.586 119.189 119.800 -0.042 0.000 2.291 458 Q HA -0.161 4.179 4.340 -0.000 0.000 0.205 458 Q C 2.365 178.362 176.000 -0.004 0.000 0.970 458 Q CA 1.541 57.335 55.803 -0.015 0.000 0.876 458 Q CB -0.139 28.672 28.738 0.122 0.000 0.935 458 Q HN 0.587 nan 8.270 nan 0.000 0.455 459 S N 0.088 115.782 115.700 -0.010 0.000 2.402 459 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 459 S C 1.090 175.691 174.600 0.002 0.000 1.021 459 S CA 0.362 58.569 58.200 0.013 0.000 0.974 459 S CB 0.141 63.338 63.200 -0.005 0.000 0.800 459 S HN 0.048 nan 8.310 nan 0.000 0.484 460 K N 0.587 120.876 120.400 -0.185 0.000 2.731 460 K HA 0.329 4.649 4.320 -0.000 0.000 0.284 460 K C 1.669 178.127 176.600 -0.236 0.000 1.027 460 K CA 0.387 56.592 56.287 -0.137 0.000 1.040 460 K CB -0.751 31.563 32.500 -0.310 0.000 1.334 460 K HN 0.266 nan 8.250 nan 0.000 0.498 461 G N 0.453 109.008 108.800 -0.409 0.000 2.848 461 G HA2 0.004 3.964 3.960 -0.000 0.000 0.208 461 G HA3 0.004 3.964 3.960 -0.000 0.000 0.208 461 G C 0.481 174.945 174.900 -0.726 0.000 1.152 461 G CA 0.086 44.523 45.100 -1.104 0.000 0.789 461 G HN 0.378 nan 8.290 nan 0.000 0.531 462 I N 1.105 121.434 120.570 -0.402 0.000 2.474 462 I HA 0.583 4.753 4.170 -0.000 0.000 0.294 462 I C -0.704 175.337 176.117 -0.127 0.000 1.005 462 I CA -1.525 59.635 61.300 -0.234 0.000 1.113 462 I CB 1.911 39.817 38.000 -0.157 0.000 1.289 462 I HN 0.052 nan 8.210 nan 0.000 0.436 463 I N 4.776 125.303 120.570 -0.072 0.000 2.460 463 I HA 0.361 4.531 4.170 -0.000 0.000 0.298 463 I C -0.185 175.972 176.117 0.068 0.000 0.989 463 I CA -0.711 60.583 61.300 -0.011 0.000 1.173 463 I CB 1.707 39.705 38.000 -0.002 0.000 1.338 463 I HN 0.682 nan 8.210 nan 0.000 0.456 464 Y N 5.619 125.881 120.300 -0.063 0.000 2.201 464 Y HA 0.144 4.694 4.550 -0.000 0.000 0.292 464 Y C 1.582 177.461 175.900 -0.035 0.000 1.119 464 Y CA 1.103 59.194 58.100 -0.014 0.000 1.127 464 Y CB 0.161 38.606 38.460 -0.025 0.000 1.019 464 Y HN 0.779 nan 8.280 nan 0.000 0.514 465 R N -0.500 119.869 120.500 -0.218 0.000 3.954 465 R HA -0.214 4.126 4.340 -0.000 0.000 0.422 465 R C -0.466 175.589 176.300 -0.410 0.000 1.091 465 R CA 1.097 57.032 56.100 -0.275 0.000 1.168 465 R CB -2.073 28.119 30.300 -0.180 0.000 1.752 465 R HN 0.389 nan 8.270 nan 0.000 0.547 466 D N 0.364 120.319 120.400 -0.742 0.000 2.785 466 D HA 0.203 4.843 4.640 -0.000 0.000 0.324 466 D C -0.430 175.626 176.300 -0.407 0.000 1.523 466 D CA -0.199 53.432 54.000 -0.614 0.000 0.789 466 D CB 0.391 40.795 40.800 -0.660 0.000 1.171 466 D HN 0.096 nan 8.370 nan 0.000 0.447 467 L N 2.108 123.269 121.223 -0.105 0.000 2.418 467 L HA 0.208 4.548 4.340 -0.000 0.000 0.274 467 L C 0.027 176.700 176.870 -0.329 0.000 1.135 467 L CA 0.658 55.551 54.840 0.087 0.000 0.870 467 L CB 0.079 42.243 42.059 0.175 0.000 1.154 467 L HN 0.131 nan 8.230 nan 0.000 0.462 468 K N 2.648 122.787 120.400 -0.435 0.000 2.607 468 K HA 0.254 4.574 4.320 -0.000 0.000 0.287 468 K C -0.008 176.374 176.600 -0.362 0.000 0.996 468 K CA -0.989 54.708 56.287 -0.983 0.000 0.876 468 K CB 1.025 32.928 32.500 -0.995 0.000 1.496 468 K HN 0.306 nan 8.250 nan 0.000 0.415 469 L N 0.479 121.599 121.223 -0.172 0.000 2.131 469 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 469 L C 1.602 178.473 176.870 0.002 0.000 1.092 469 L CA 1.824 56.678 54.840 0.024 0.000 0.759 469 L CB -0.392 41.750 42.059 0.138 0.000 0.903 469 L HN 0.847 nan 8.230 nan 0.000 0.435 470 D N -0.287 120.096 120.400 -0.027 0.000 2.219 470 D HA -0.154 4.486 4.640 -0.000 0.000 0.205 470 D C 1.638 177.902 176.300 -0.060 0.000 0.970 470 D CA 0.748 54.735 54.000 -0.021 0.000 0.851 470 D CB 0.140 40.931 40.800 -0.015 0.000 0.943 470 D HN 0.142 nan 8.370 nan 0.000 0.488 471 N N -0.414 118.234 118.700 -0.086 0.000 2.398 471 N HA 0.032 4.772 4.740 -0.000 0.000 0.188 471 N C -0.323 175.147 175.510 -0.067 0.000 1.122 471 N CA 0.088 53.082 53.050 -0.093 0.000 0.866 471 N CB 0.858 39.297 38.487 -0.079 0.000 0.970 471 N HN 0.163 nan 8.380 nan 0.000 0.462 472 V N -1.517 118.376 119.914 -0.036 0.000 2.680 472 V HA 0.686 4.806 4.120 -0.000 0.000 0.309 472 V C -0.451 175.646 176.094 0.005 0.000 1.052 472 V CA -0.750 61.539 62.300 -0.017 0.000 0.908 472 V CB 2.235 34.055 31.823 -0.005 0.000 1.001 472 V HN -0.134 nan 8.190 nan 0.000 0.431 473 M N 4.152 123.757 119.600 0.009 0.000 2.745 473 M HA 0.628 5.108 4.480 -0.000 0.000 0.290 473 M C -1.274 175.031 176.300 0.007 0.000 1.262 473 M CA -0.716 54.603 55.300 0.031 0.000 0.795 473 M CB 2.566 35.183 32.600 0.029 0.000 1.758 473 M HN 0.525 nan 8.290 nan 0.000 0.461 474 L N 0.992 122.224 121.223 0.015 0.000 2.331 474 L HA 0.457 4.796 4.340 -0.000 0.000 0.275 474 L C -0.721 176.169 176.870 0.034 0.000 1.022 474 L CA -0.945 53.896 54.840 0.001 0.000 0.812 474 L CB 1.528 43.530 42.059 -0.096 0.000 1.257 474 L HN 0.701 nan 8.230 nan 0.000 0.435 475 D N -0.348 120.086 120.400 0.057 0.000 2.478 475 D HA 0.085 4.725 4.640 -0.000 0.000 0.269 475 D C 1.028 177.337 176.300 0.014 0.000 1.232 475 D CA -0.369 53.648 54.000 0.027 0.000 1.059 475 D CB 0.536 41.368 40.800 0.052 0.000 1.104 475 D HN 0.481 nan 8.370 nan 0.000 0.566 476 S N -1.198 114.497 115.700 -0.008 0.000 2.442 476 S HA -0.157 4.313 4.470 -0.000 0.000 0.236 476 S C 1.170 175.759 174.600 -0.020 0.000 1.007 476 S CA 0.582 58.772 58.200 -0.016 0.000 0.965 476 S CB -0.389 62.797 63.200 -0.022 0.000 0.773 476 S HN 0.474 nan 8.310 nan 0.000 0.504 477 E N 0.950 121.163 120.200 0.022 0.000 2.385 477 E HA 0.207 4.557 4.350 -0.000 0.000 0.194 477 E C 1.551 178.103 176.600 -0.081 0.000 1.013 477 E CA 0.707 57.118 56.400 0.018 0.000 0.866 477 E CB -0.223 29.581 29.700 0.174 0.000 0.832 477 E HN 0.709 nan 8.360 nan 0.000 0.500 478 G N 1.258 110.024 108.800 -0.056 0.000 2.179 478 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 478 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 478 G C 0.133 175.025 174.900 -0.013 0.000 0.990 478 G CA -0.228 44.812 45.100 -0.100 0.000 0.646 478 G HN 0.279 nan 8.290 nan 0.000 0.517 479 H N 0.228 119.413 119.070 0.191 0.000 2.551 479 H HA 0.380 4.936 4.556 -0.000 0.000 0.358 479 H C 0.938 176.397 175.328 0.218 0.000 1.151 479 H CA -0.224 55.999 56.048 0.292 0.000 1.374 479 H CB 1.060 31.020 29.762 0.330 0.000 1.473 479 H HN 0.039 nan 8.280 nan 0.000 0.574 480 I N 2.322 123.088 120.570 0.327 0.000 2.692 480 I HA -0.036 4.134 4.170 -0.000 0.000 0.284 480 I C 0.579 176.839 176.117 0.238 0.000 1.159 480 I CA 0.360 61.770 61.300 0.184 0.000 1.423 480 I CB 0.284 38.316 38.000 0.053 0.000 1.380 480 I HN 0.302 nan 8.210 nan 0.000 0.580 481 K N 7.059 127.540 120.400 0.134 0.000 2.541 481 K HA 0.519 4.839 4.320 -0.000 0.000 0.250 481 K C -0.867 175.768 176.600 0.058 0.000 0.950 481 K CA -0.585 55.772 56.287 0.116 0.000 0.805 481 K CB 2.414 34.962 32.500 0.080 0.000 1.166 481 K HN 0.405 nan 8.250 nan 0.000 0.430 482 I N 2.272 122.877 120.570 0.058 0.000 2.342 482 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 482 I C 0.392 176.441 176.117 -0.114 0.000 1.010 482 I CA -0.453 60.817 61.300 -0.050 0.000 1.308 482 I CB 1.531 39.457 38.000 -0.122 0.000 1.400 482 I HN 0.553 nan 8.210 nan 0.000 0.488 483 A N 4.193 126.882 122.820 -0.219 0.000 2.346 483 A HA 0.634 4.954 4.320 -0.000 0.000 0.313 483 A C -0.494 176.794 177.584 -0.493 0.000 1.140 483 A CA -0.399 51.463 52.037 -0.291 0.000 0.826 483 A CB 1.077 19.984 19.000 -0.154 0.000 1.332 483 A HN 0.774 nan 8.150 nan 0.000 0.457 484 D N -1.262 118.867 120.400 -0.453 0.000 4.161 484 D HA -0.136 4.504 4.640 -0.000 0.000 0.246 484 D C -0.960 175.088 176.300 -0.420 0.000 1.064 484 D CA 0.612 54.407 54.000 -0.341 0.000 1.187 484 D CB -1.055 39.604 40.800 -0.235 0.000 0.871 484 D HN 0.411 nan 8.370 nan 0.000 0.413 485 F N 0.435 120.430 119.950 0.074 0.000 2.730 485 F HA 0.355 4.882 4.527 -0.000 0.000 0.295 485 F C 2.185 177.988 175.800 0.005 0.000 1.143 485 F CA 0.132 58.196 58.000 0.107 0.000 1.367 485 F CB 0.701 39.768 39.000 0.112 0.000 0.970 485 F HN 0.343 nan 8.300 nan 0.000 0.514 486 G N -0.200 108.624 108.800 0.040 0.000 2.534 486 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 486 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 486 G C 1.478 176.377 174.900 -0.002 0.000 1.128 486 G CA 0.395 45.505 45.100 0.015 0.000 0.784 486 G HN 0.306 nan 8.290 nan 0.000 0.542 487 M N 0.298 119.863 119.600 -0.059 0.000 2.428 487 M HA 0.357 4.836 4.480 -0.000 0.000 0.239 487 M C 0.688 176.955 176.300 -0.055 0.000 1.121 487 M CA -0.558 54.687 55.300 -0.092 0.000 1.019 487 M CB -0.063 32.407 32.600 -0.218 0.000 1.485 487 M HN 0.001 nan 8.290 nan 0.000 0.484 488 C N 1.887 121.193 119.300 0.010 0.000 2.679 488 C HA 0.264 4.724 4.460 -0.000 0.000 0.417 488 C C 0.544 175.545 174.990 0.018 0.000 1.302 488 C CA -0.335 58.713 59.018 0.050 0.000 1.973 488 C CB -0.395 27.427 27.740 0.137 0.000 2.715 488 C HN 0.327 nan 8.230 nan 0.000 0.628 489 K N 2.191 122.590 120.400 -0.000 0.000 2.323 489 K HA 0.393 4.713 4.320 -0.000 0.000 0.259 489 K C -0.464 176.087 176.600 -0.082 0.000 0.947 489 K CA -0.064 56.206 56.287 -0.029 0.000 0.819 489 K CB 0.760 33.245 32.500 -0.025 0.000 1.109 489 K HN 0.709 nan 8.250 nan 0.000 0.429 490 E N 2.380 122.522 120.200 -0.097 0.000 2.318 490 E HA 0.251 4.601 4.350 -0.000 0.000 0.265 490 E C -0.363 176.094 176.600 -0.239 0.000 1.069 490 E CA -0.434 55.864 56.400 -0.170 0.000 0.893 490 E CB 0.557 30.191 29.700 -0.111 0.000 1.076 490 E HN 0.647 nan 8.360 nan 0.000 0.414 491 N N 0.902 119.321 118.700 -0.467 0.000 2.818 491 N HA -0.146 4.594 4.740 -0.000 0.000 0.250 491 N C -0.944 174.323 175.510 -0.405 0.000 1.108 491 N CA 0.533 53.255 53.050 -0.546 0.000 0.745 491 N CB -0.841 37.596 38.487 -0.083 0.000 1.104 491 N HN 0.374 nan 8.380 nan 0.000 0.557 492 I N 0.295 120.570 120.570 -0.493 0.000 2.316 492 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 492 I C 0.966 176.893 176.117 -0.318 0.000 1.107 492 I CA -0.396 60.749 61.300 -0.258 0.000 1.219 492 I CB -0.513 37.387 38.000 -0.167 0.000 1.455 492 I HN 0.012 nan 8.210 nan 0.000 0.498 493 W N 3.230 124.534 121.300 0.006 0.000 2.166 493 W HA 0.215 4.876 4.660 0.000 0.000 0.364 493 W C 0.529 177.061 176.519 0.021 0.000 1.344 493 W CA -0.370 56.982 57.345 0.011 0.000 1.471 493 W CB 0.678 30.138 29.460 0.001 0.000 1.220 493 W HN 0.342 nan 8.180 nan 0.000 0.666 494 D N 0.192 120.765 120.400 0.288 0.000 2.520 494 D HA 0.202 4.842 4.640 -0.000 0.000 0.243 494 D C 1.094 177.474 176.300 0.134 0.000 1.160 494 D CA 1.908 56.009 54.000 0.168 0.000 0.877 494 D CB 0.526 41.409 40.800 0.138 0.000 1.150 494 D HN 0.663 nan 8.370 nan 0.000 0.494 495 G N 1.453 110.313 108.800 0.099 0.000 2.213 495 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.236 495 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.236 495 G C 0.351 175.290 174.900 0.066 0.000 0.991 495 G CA 0.096 45.241 45.100 0.074 0.000 0.629 495 G HN 0.513 nan 8.290 nan 0.000 0.517 496 V N 1.862 121.825 119.914 0.083 0.000 2.617 496 V HA 0.811 4.931 4.120 -0.000 0.000 0.298 496 V C 0.754 176.853 176.094 0.007 0.000 1.048 496 V CA 0.428 62.762 62.300 0.057 0.000 0.964 496 V CB 1.541 33.424 31.823 0.100 0.000 1.004 496 V HN 0.951 nan 8.190 nan 0.000 0.466 497 T N -0.133 114.399 114.554 -0.037 0.000 2.865 497 T HA 0.743 5.093 4.350 -0.000 0.000 0.294 497 T C -0.563 174.024 174.700 -0.188 0.000 1.119 497 T CA -0.643 61.390 62.100 -0.111 0.000 1.007 497 T CB 2.133 70.942 68.868 -0.099 0.000 1.225 497 T HN 0.739 nan 8.240 nan 0.000 0.515 498 T N -0.188 114.136 114.554 -0.383 0.000 2.841 498 T HA 0.750 5.100 4.350 -0.000 0.000 0.296 498 T C -1.620 172.672 174.700 -0.680 0.000 1.166 498 T CA -0.752 61.096 62.100 -0.421 0.000 1.007 498 T CB 1.642 70.305 68.868 -0.342 0.000 1.253 498 T HN 1.134 nan 8.240 nan 0.000 0.511 502 C N 2.683 121.855 119.300 -0.213 0.000 3.321 502 C HA 1.077 5.537 4.460 -0.000 0.000 0.329 502 C C 0.042 174.872 174.990 -0.267 0.000 1.394 502 C CA -0.499 58.457 59.018 -0.103 0.000 1.291 502 C CB 1.225 28.952 27.740 -0.021 0.000 1.606 502 C HN 2.255 nan 8.230 nan 0.000 0.463 503 G N 0.586 109.305 108.800 -0.135 0.000 2.515 503 G HA2 0.472 4.432 3.960 -0.000 0.000 0.686 503 G HA3 0.472 4.432 3.960 -0.000 0.000 0.686 503 G C -0.609 174.282 174.900 -0.014 0.000 1.274 503 G CA 0.114 45.138 45.100 -0.128 0.000 0.874 503 G HN 2.544 nan 8.290 nan 0.000 0.631 504 T N -0.012 114.567 114.554 0.042 0.000 2.806 504 T HA 0.669 5.019 4.350 -0.000 0.000 0.290 504 T C -0.579 174.253 174.700 0.219 0.000 0.966 504 T CA -0.839 61.345 62.100 0.139 0.000 1.060 504 T CB 1.828 70.782 68.868 0.144 0.000 0.927 504 T HN 0.297 nan 8.240 nan 0.000 0.485 505 P HA -0.230 nan 4.420 nan 0.000 0.225 505 P C 0.805 178.260 177.300 0.257 0.000 1.154 505 P CA 1.743 65.043 63.100 0.335 0.000 0.933 505 P CB -0.054 31.819 31.700 0.288 0.000 0.790 506 D N -3.063 117.455 120.400 0.196 0.000 2.263 506 D HA -0.158 4.482 4.640 -0.000 0.000 0.208 506 D C 1.416 177.704 176.300 -0.019 0.000 0.971 506 D CA 1.106 55.135 54.000 0.049 0.000 0.867 506 D CB -0.663 40.063 40.800 -0.123 0.000 0.929 506 D HN 0.402 nan 8.370 nan 0.000 0.492 507 Y N 0.004 120.407 120.300 0.171 0.000 2.458 507 Y HA 0.282 4.832 4.550 -0.000 0.000 0.254 507 Y C 0.930 176.974 175.900 0.240 0.000 1.120 507 Y CA -0.636 57.586 58.100 0.202 0.000 1.282 507 Y CB 0.366 38.895 38.460 0.115 0.000 1.109 507 Y HN -0.046 nan 8.280 nan 0.000 0.526 508 I N 0.997 121.663 120.570 0.161 0.000 2.529 508 I HA 0.471 4.641 4.170 -0.000 0.000 0.284 508 I C 0.353 176.201 176.117 -0.449 0.000 1.082 508 I CA -0.637 60.564 61.300 -0.165 0.000 1.406 508 I CB 0.739 38.505 38.000 -0.391 0.000 1.405 508 I HN 0.045 nan 8.210 nan 0.000 0.548 509 A N 7.836 130.194 122.820 -0.770 0.000 2.366 509 A HA 0.423 4.743 4.320 -0.000 0.000 0.249 509 A C -1.776 175.157 177.584 -1.084 0.000 1.084 509 A CA -1.205 49.972 52.037 -1.433 0.000 0.794 509 A CB -0.174 18.285 19.000 -0.901 0.000 1.034 509 A HN 0.723 nan 8.150 nan 0.000 0.491 510 P HA -0.228 nan 4.420 nan 0.000 0.215 510 P C 1.315 178.334 177.300 -0.467 0.000 1.157 510 P CA 1.782 64.471 63.100 -0.685 0.000 0.874 510 P CB 0.023 31.381 31.700 -0.570 0.000 0.790 511 E N 0.009 119.964 120.200 -0.409 0.000 2.267 511 E HA -0.189 4.160 4.350 -0.000 0.000 0.197 511 E C 2.001 178.461 176.600 -0.235 0.000 0.998 511 E CA 1.157 57.413 56.400 -0.241 0.000 0.830 511 E CB -1.198 28.408 29.700 -0.158 0.000 0.751 511 E HN 0.357 nan 8.360 nan 0.000 0.491 512 I N 1.056 121.371 120.570 -0.426 0.000 2.731 512 I HA -0.049 4.121 4.170 -0.000 0.000 0.260 512 I C 2.531 178.314 176.117 -0.557 0.000 1.138 512 I CA 0.301 61.313 61.300 -0.481 0.000 1.461 512 I CB -0.028 37.509 38.000 -0.771 0.000 1.128 512 I HN 0.054 nan 8.210 nan 0.000 0.438 513 I N -0.082 120.141 120.570 -0.578 0.000 2.830 513 I HA 0.067 4.237 4.170 -0.000 0.000 0.263 513 I C 1.952 177.901 176.117 -0.280 0.000 1.230 513 I CA 1.003 62.022 61.300 -0.468 0.000 1.480 513 I CB -0.838 36.767 38.000 -0.658 0.000 1.095 513 I HN 0.203 nan 8.210 nan 0.000 0.455 514 A N -0.075 122.616 122.820 -0.214 0.000 2.411 514 A HA 0.181 4.501 4.320 -0.000 0.000 0.251 514 A C 0.540 178.176 177.584 0.088 0.000 1.317 514 A CA -0.597 51.419 52.037 -0.035 0.000 0.904 514 A CB -1.039 17.933 19.000 -0.046 0.000 0.993 514 A HN 0.528 nan 8.150 nan 0.000 0.504 515 Y N -1.114 119.220 120.300 0.056 0.000 3.769 515 Y HA -0.270 4.280 4.550 -0.000 0.000 0.214 515 Y C 0.981 176.919 175.900 0.063 0.000 1.142 515 Y CA 0.997 59.151 58.100 0.090 0.000 1.543 515 Y CB -1.940 36.568 38.460 0.080 0.000 1.467 515 Y HN 0.477 nan 8.280 nan 0.000 0.620 516 Q N 0.554 120.422 119.800 0.113 0.000 2.340 516 Q HA 0.225 4.565 4.340 -0.000 0.000 0.249 516 Q C -1.873 174.186 176.000 0.098 0.000 0.957 516 Q CA -1.578 54.277 55.803 0.086 0.000 0.882 516 Q CB 0.643 29.404 28.738 0.039 0.000 1.235 516 Q HN 0.068 nan 8.270 nan 0.000 0.439 517 P HA 0.032 nan 4.420 nan 0.000 0.269 517 P C -1.243 176.053 177.300 -0.007 0.000 1.215 517 P CA 0.327 63.389 63.100 -0.064 0.000 0.780 517 P CB 0.225 31.888 31.700 -0.062 0.000 0.898 518 Y N -0.928 119.346 120.300 -0.043 0.000 2.615 518 Y HA 0.843 5.393 4.550 -0.000 0.000 0.341 518 Y C 0.056 175.935 175.900 -0.036 0.000 1.089 518 Y CA -1.140 56.927 58.100 -0.055 0.000 1.049 518 Y CB 0.587 38.991 38.460 -0.093 0.000 1.296 518 Y HN 0.529 nan 8.280 nan 0.000 0.470 519 G N 0.638 109.564 108.800 0.210 0.000 3.252 519 G HA2 0.300 4.260 3.960 -0.000 0.000 0.181 519 G HA3 0.300 4.260 3.960 -0.000 0.000 0.181 519 G C -0.210 174.798 174.900 0.180 0.000 1.187 519 G CA -0.651 44.538 45.100 0.148 0.000 0.886 519 G HN 0.838 nan 8.290 nan 0.000 0.615 520 K N 0.149 120.623 120.400 0.123 0.000 2.293 520 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 520 K C 2.150 178.837 176.600 0.146 0.000 1.045 520 K CA 2.055 58.408 56.287 0.111 0.000 0.933 520 K CB -0.414 32.195 32.500 0.182 0.000 0.736 520 K HN 0.141 nan 8.250 nan 0.000 0.463 521 S N 0.877 116.695 115.700 0.197 0.000 2.389 521 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 521 S C 2.070 176.756 174.600 0.144 0.000 1.052 521 S CA 1.830 60.156 58.200 0.210 0.000 1.053 521 S CB -0.654 62.622 63.200 0.126 0.000 0.886 521 S HN 0.476 nan 8.310 nan 0.000 0.456 522 V N 0.479 120.391 119.914 -0.004 0.000 2.407 522 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 522 V C 1.742 177.834 176.094 -0.003 0.000 1.055 522 V CA 2.040 64.276 62.300 -0.106 0.000 1.049 522 V CB -0.872 30.701 31.823 -0.417 0.000 0.662 522 V HN 0.214 nan 8.190 nan 0.000 0.455 523 D N -0.079 120.260 120.400 -0.102 0.000 2.144 523 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 523 D C 1.819 177.984 176.300 -0.225 0.000 0.984 523 D CA 1.923 55.779 54.000 -0.240 0.000 0.834 523 D CB -0.335 40.162 40.800 -0.504 0.000 0.955 523 D HN 0.740 nan 8.370 nan 0.000 0.465 524 W N 0.400 121.813 121.300 0.188 0.000 2.453 524 W HA -0.032 4.628 4.660 -0.000 0.000 0.289 524 W C 2.396 179.098 176.519 0.306 0.000 1.215 524 W CA -0.343 57.133 57.345 0.219 0.000 1.297 524 W CB -0.467 29.080 29.460 0.146 0.000 1.113 524 W HN 0.038 nan 8.180 nan 0.000 0.551 525 W N 1.736 123.218 121.300 0.303 0.000 2.315 525 W HA -0.309 4.351 4.660 -0.000 0.000 0.323 525 W C 2.110 178.764 176.519 0.226 0.000 1.233 525 W CA 2.825 60.297 57.345 0.210 0.000 1.267 525 W CB -1.046 28.464 29.460 0.084 0.000 1.160 525 W HN -0.079 nan 8.180 nan 0.000 0.474 526 A N 0.346 123.419 122.820 0.422 0.000 1.917 526 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 526 A C 1.966 179.735 177.584 0.308 0.000 1.182 526 A CA 1.887 54.141 52.037 0.361 0.000 0.633 526 A CB -1.677 17.491 19.000 0.279 0.000 0.819 526 A HN 0.449 nan 8.150 nan 0.000 0.448 527 F N 1.104 121.145 119.950 0.150 0.000 2.171 527 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 527 F C 2.283 178.177 175.800 0.156 0.000 1.090 527 F CA 1.499 59.607 58.000 0.179 0.000 1.293 527 F CB -0.633 38.541 39.000 0.290 0.000 1.013 527 F HN 0.204 nan 8.300 nan 0.000 0.486 528 G N -0.132 108.766 108.800 0.164 0.000 2.421 528 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.216 528 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.216 528 G C 1.748 176.553 174.900 -0.159 0.000 1.171 528 G CA 1.170 46.231 45.100 -0.065 0.000 0.775 528 G HN 0.334 nan 8.290 nan 0.000 0.543 529 V N 0.781 120.579 119.914 -0.193 0.000 2.295 529 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 529 V C 2.695 178.794 176.094 0.009 0.000 1.049 529 V CA 1.680 63.882 62.300 -0.163 0.000 1.024 529 V CB -0.436 31.280 31.823 -0.178 0.000 0.648 529 V HN 0.392 nan 8.190 nan 0.000 0.447 530 L N -0.898 120.412 121.223 0.145 0.000 2.083 530 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 530 L C 2.325 179.219 176.870 0.040 0.000 1.083 530 L CA 1.531 56.490 54.840 0.199 0.000 0.752 530 L CB -0.170 42.006 42.059 0.196 0.000 0.899 530 L HN 0.262 nan 8.230 nan 0.000 0.433 531 L N -1.416 119.741 121.223 -0.110 0.000 2.046 531 L HA -0.290 4.050 4.340 -0.000 0.000 0.208 531 L C 2.492 179.338 176.870 -0.040 0.000 1.077 531 L CA 1.601 56.359 54.840 -0.136 0.000 0.747 531 L CB -0.430 41.434 42.059 -0.326 0.000 0.896 531 L HN 0.360 nan 8.230 nan 0.000 0.432 532 Y N 0.928 121.143 120.300 -0.141 0.000 2.128 532 Y HA -0.314 4.236 4.550 -0.000 0.000 0.284 532 Y C 2.586 178.429 175.900 -0.095 0.000 1.154 532 Y CA 1.903 59.931 58.100 -0.120 0.000 1.149 532 Y CB -0.032 38.320 38.460 -0.181 0.000 0.976 532 Y HN 0.224 nan 8.280 nan 0.000 0.505 533 E N -0.054 120.201 120.200 0.093 0.000 2.070 533 E HA -0.295 4.055 4.350 -0.000 0.000 0.197 533 E C 2.235 178.787 176.600 -0.079 0.000 1.004 533 E CA 1.936 58.347 56.400 0.018 0.000 0.805 533 E CB -0.477 29.263 29.700 0.066 0.000 0.744 533 E HN 0.610 nan 8.360 nan 0.000 0.451 534 M N 0.072 119.661 119.600 -0.017 0.000 2.086 534 M HA -0.179 4.300 4.480 -0.000 0.000 0.261 534 M C 2.251 178.532 176.300 -0.032 0.000 1.067 534 M CA 1.189 56.506 55.300 0.028 0.000 1.116 534 M CB -0.173 32.589 32.600 0.269 0.000 1.348 534 M HN 0.079 nan 8.290 nan 0.000 0.407 535 L N -0.476 120.700 121.223 -0.079 0.000 2.109 535 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 535 L C 2.435 179.170 176.870 -0.226 0.000 1.086 535 L CA 1.773 56.547 54.840 -0.110 0.000 0.760 535 L CB -1.324 40.661 42.059 -0.124 0.000 0.910 535 L HN 0.234 nan 8.230 nan 0.000 0.437 536 A N -2.062 120.516 122.820 -0.403 0.000 2.197 536 A HA 0.454 4.774 4.320 -0.000 0.000 0.210 536 A C 1.670 179.094 177.584 -0.267 0.000 1.180 536 A CA 0.662 52.436 52.037 -0.439 0.000 0.846 536 A CB -0.154 18.297 19.000 -0.916 0.000 0.884 536 A HN 0.452 nan 8.150 nan 0.000 0.487 537 G N -1.051 107.612 108.800 -0.228 0.000 2.153 537 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 537 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 537 G C -0.026 174.809 174.900 -0.108 0.000 0.994 537 G CA 0.724 45.721 45.100 -0.172 0.000 0.698 537 G HN 0.665 nan 8.290 nan 0.000 0.521 538 Q N -1.336 118.420 119.800 -0.074 0.000 2.462 538 Q HA 0.661 5.001 4.340 -0.000 0.000 0.285 538 Q C -0.009 176.062 176.000 0.119 0.000 1.035 538 Q CA -0.497 55.314 55.803 0.014 0.000 0.799 538 Q CB 1.929 30.687 28.738 0.034 0.000 1.452 538 Q HN 0.912 nan 8.270 nan 0.000 0.404 539 A N 1.899 124.745 122.820 0.044 0.000 2.498 539 A HA 0.237 4.557 4.320 -0.000 0.000 0.239 539 A C -1.632 175.868 177.584 -0.140 0.000 1.068 539 A CA -0.734 51.284 52.037 -0.031 0.000 0.766 539 A CB -0.200 18.760 19.000 -0.068 0.000 1.003 539 A HN 0.509 nan 8.150 nan 0.000 0.497 540 P HA -0.007 nan 4.420 nan 0.000 0.219 540 P C -0.189 176.509 177.300 -1.003 0.000 1.150 540 P CA 1.172 63.501 63.100 -1.284 0.000 0.814 540 P CB 0.038 30.718 31.700 -1.699 0.000 0.787 541 F N -0.539 119.302 119.950 -0.181 0.000 2.563 541 F HA 0.534 5.061 4.527 -0.000 0.000 0.316 541 F C 0.563 176.317 175.800 -0.078 0.000 1.076 541 F CA -0.929 57.024 58.000 -0.079 0.000 0.921 541 F CB 1.996 41.001 39.000 0.009 0.000 1.209 541 F HN -0.307 nan 8.300 nan 0.000 0.462 542 E N 0.027 120.283 120.200 0.092 0.000 2.429 542 E HA 0.813 5.163 4.350 -0.000 0.000 0.276 542 E C -1.002 175.610 176.600 0.019 0.000 0.953 542 E CA -1.302 55.112 56.400 0.024 0.000 0.787 542 E CB 2.929 32.608 29.700 -0.035 0.000 1.307 542 E HN 0.875 nan 8.360 nan 0.000 0.458 543 G N 0.979 109.783 108.800 0.007 0.000 2.658 543 G HA2 0.104 4.064 3.960 -0.000 0.000 0.301 543 G HA3 0.104 4.064 3.960 -0.000 0.000 0.301 543 G C -0.155 174.736 174.900 -0.014 0.000 1.481 543 G CA -0.535 44.562 45.100 -0.005 0.000 0.931 543 G HN 0.326 nan 8.290 nan 0.000 0.573 544 E N 0.389 120.576 120.200 -0.021 0.000 2.051 544 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 544 E C 0.817 177.398 176.600 -0.032 0.000 0.991 544 E CA 0.855 57.241 56.400 -0.023 0.000 0.799 544 E CB 0.094 29.782 29.700 -0.021 0.000 0.748 544 E HN 0.582 nan 8.360 nan 0.000 0.449 545 D N 0.622 120.997 120.400 -0.042 0.000 2.339 545 D HA -0.050 4.590 4.640 -0.000 0.000 0.245 545 D C 1.070 177.313 176.300 -0.095 0.000 1.115 545 D CA 0.025 53.986 54.000 -0.066 0.000 0.917 545 D CB 1.087 41.846 40.800 -0.068 0.000 1.192 545 D HN -0.095 nan 8.370 nan 0.000 0.428 546 E N 1.546 121.661 120.200 -0.142 0.000 2.204 546 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 546 E C 0.487 176.828 176.600 -0.431 0.000 0.990 546 E CA 0.957 57.208 56.400 -0.248 0.000 0.821 546 E CB 0.321 29.864 29.700 -0.261 0.000 0.750 546 E HN 0.428 nan 8.360 nan 0.000 0.477 547 D N 0.360 120.573 120.400 -0.313 0.000 2.162 547 D HA -0.112 4.528 4.640 -0.000 0.000 0.203 547 D C 1.739 177.985 176.300 -0.090 0.000 0.967 547 D CA 0.523 54.366 54.000 -0.261 0.000 0.840 547 D CB -0.160 40.552 40.800 -0.146 0.000 0.972 547 D HN 0.319 nan 8.370 nan 0.000 0.482 548 E N 0.217 120.379 120.200 -0.063 0.000 2.153 548 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 548 E C 2.007 178.621 176.600 0.023 0.000 0.988 548 E CA 0.432 56.825 56.400 -0.012 0.000 0.811 548 E CB 0.043 29.731 29.700 -0.020 0.000 0.746 548 E HN 0.091 nan 8.360 nan 0.000 0.466 549 L N 0.290 121.523 121.223 0.016 0.000 2.056 549 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 549 L C 1.958 178.962 176.870 0.224 0.000 1.078 549 L CA 1.591 56.490 54.840 0.099 0.000 0.749 549 L CB -0.732 41.379 42.059 0.086 0.000 0.901 549 L HN 0.093 nan 8.230 nan 0.000 0.433 550 F N 0.125 120.063 119.950 -0.019 0.000 2.171 550 F HA -0.181 4.346 4.527 0.000 0.000 0.300 550 F C 2.738 178.496 175.800 -0.069 0.000 1.090 550 F CA 1.342 59.313 58.000 -0.049 0.000 1.293 550 F CB -1.132 37.862 39.000 -0.010 0.000 1.013 550 F HN 0.315 nan 8.300 nan 0.000 0.486 551 Q N -0.522 119.377 119.800 0.165 0.000 2.016 551 Q HA -0.192 4.147 4.340 -0.000 0.000 0.200 551 Q C 2.554 178.587 176.000 0.055 0.000 0.978 551 Q CA 1.883 57.735 55.803 0.082 0.000 0.833 551 Q CB -0.332 28.446 28.738 0.066 0.000 0.895 551 Q HN 0.290 nan 8.270 nan 0.000 0.427 552 S N 0.163 115.907 115.700 0.073 0.000 2.392 552 S HA -0.196 4.274 4.470 -0.000 0.000 0.232 552 S C 1.836 176.474 174.600 0.063 0.000 1.041 552 S CA 1.277 59.549 58.200 0.121 0.000 1.026 552 S CB -0.300 62.985 63.200 0.141 0.000 0.845 552 S HN 0.366 nan 8.310 nan 0.000 0.465 553 I N 1.048 121.493 120.570 -0.207 0.000 2.202 553 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 553 I C 2.372 178.249 176.117 -0.400 0.000 1.091 553 I CA 1.151 62.023 61.300 -0.714 0.000 1.368 553 I CB -0.263 37.390 38.000 -0.579 0.000 1.058 553 I HN 0.348 nan 8.210 nan 0.000 0.410 554 M N -0.403 119.078 119.600 -0.199 0.000 2.476 554 M HA -0.071 4.409 4.480 -0.000 0.000 0.262 554 M C 1.591 177.883 176.300 -0.013 0.000 1.079 554 M CA 1.536 56.765 55.300 -0.118 0.000 1.104 554 M CB -0.746 31.804 32.600 -0.084 0.000 1.409 554 M HN 0.318 nan 8.290 nan 0.000 0.467 555 E N -1.425 118.801 120.200 0.043 0.000 2.290 555 E HA 0.008 4.358 4.350 -0.000 0.000 0.195 555 E C 0.318 177.023 176.600 0.175 0.000 0.938 555 E CA -0.157 56.303 56.400 0.099 0.000 1.018 555 E CB 0.028 29.787 29.700 0.098 0.000 1.042 555 E HN 0.295 nan 8.360 nan 0.000 0.483 556 H N 2.164 121.322 119.070 0.147 0.000 3.125 556 H HA 0.025 4.581 4.556 -0.000 0.000 0.310 556 H C -0.770 174.686 175.328 0.212 0.000 0.980 556 H CA 0.220 56.378 56.048 0.184 0.000 1.422 556 H CB -0.054 29.857 29.762 0.249 0.000 1.432 556 H HN -0.037 nan 8.280 nan 0.000 0.577 557 N N 3.902 122.431 118.700 -0.286 0.000 2.430 557 N HA 0.153 4.893 4.740 -0.000 0.000 0.265 557 N C -0.651 174.395 175.510 -0.773 0.000 1.100 557 N CA -0.453 52.409 53.050 -0.314 0.000 0.961 557 N CB 1.241 39.644 38.487 -0.139 0.000 1.075 557 N HN 0.445 nan 8.380 nan 0.000 0.478 558 V N 2.609 122.144 119.914 -0.631 0.000 2.763 558 V HA 0.302 4.421 4.120 -0.000 0.000 0.306 558 V C 0.233 175.878 176.094 -0.748 0.000 1.059 558 V CA -0.440 61.339 62.300 -0.869 0.000 1.138 558 V CB 0.247 31.436 31.823 -1.056 0.000 0.940 558 V HN 0.723 nan 8.190 nan 0.000 0.489 559 A N 6.825 129.357 122.820 -0.479 0.000 2.650 559 A HA 0.543 4.863 4.320 -0.000 0.000 0.320 559 A C -0.654 176.830 177.584 -0.167 0.000 1.466 559 A CA -0.399 51.510 52.037 -0.212 0.000 1.099 559 A CB -0.553 18.442 19.000 -0.007 0.000 1.136 559 A HN 0.888 nan 8.150 nan 0.000 0.532 560 Y N 3.587 123.925 120.300 0.064 0.000 2.436 560 Y HA 0.345 4.895 4.550 -0.000 0.000 0.343 560 Y C -1.409 174.501 175.900 0.017 0.000 1.008 560 Y CA -2.073 56.070 58.100 0.071 0.000 1.241 560 Y CB 0.028 38.509 38.460 0.036 0.000 1.153 560 Y HN 0.538 nan 8.280 nan 0.000 0.521 561 P HA 0.049 nan 4.420 nan 0.000 0.270 561 P C 0.153 177.485 177.300 0.052 0.000 1.223 561 P CA -0.382 62.748 63.100 0.050 0.000 0.785 561 P CB 1.155 32.854 31.700 -0.001 0.000 0.923 562 K N 0.486 120.905 120.400 0.032 0.000 2.362 562 K HA -0.062 4.258 4.320 -0.000 0.000 0.200 562 K C 1.957 178.562 176.600 0.009 0.000 1.046 562 K CA 1.295 57.596 56.287 0.023 0.000 0.952 562 K CB -0.213 32.297 32.500 0.017 0.000 0.753 562 K HN 0.560 nan 8.250 nan 0.000 0.466 563 S N 1.213 116.914 115.700 0.001 0.000 2.356 563 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 563 S C 1.228 175.823 174.600 -0.009 0.000 1.032 563 S CA 0.568 58.761 58.200 -0.010 0.000 1.005 563 S CB -0.389 62.796 63.200 -0.024 0.000 0.867 563 S HN 0.189 nan 8.310 nan 0.000 0.449 564 M N 3.566 123.161 119.600 -0.009 0.000 2.290 564 M HA 0.056 4.536 4.480 -0.000 0.000 0.356 564 M C 0.841 177.139 176.300 -0.003 0.000 1.448 564 M CA -0.147 55.148 55.300 -0.009 0.000 0.993 564 M CB 0.176 32.772 32.600 -0.008 0.000 1.934 564 M HN 0.581 nan 8.290 nan 0.000 0.461 565 S N 3.631 119.339 115.700 0.012 0.000 2.572 565 S HA 0.013 4.482 4.470 -0.000 0.000 0.267 565 S C 1.075 175.676 174.600 0.001 0.000 1.361 565 S CA -0.190 58.022 58.200 0.020 0.000 1.009 565 S CB 0.777 64.008 63.200 0.051 0.000 0.888 565 S HN 0.883 nan 8.310 nan 0.000 0.553 566 K N 0.816 121.217 120.400 0.002 0.000 2.097 566 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 566 K C 1.621 178.219 176.600 -0.004 0.000 1.049 566 K CA 1.942 58.220 56.287 -0.016 0.000 0.933 566 K CB -0.365 32.130 32.500 -0.008 0.000 0.717 566 K HN 0.750 nan 8.250 nan 0.000 0.442 567 E N 0.691 120.925 120.200 0.056 0.000 2.072 567 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 567 E C 1.958 178.638 176.600 0.133 0.000 0.982 567 E CA 1.314 57.802 56.400 0.146 0.000 0.803 567 E CB -0.253 29.567 29.700 0.201 0.000 0.755 567 E HN 0.456 nan 8.360 nan 0.000 0.453 568 A N 0.707 123.592 122.820 0.110 0.000 1.883 568 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 568 A C 2.495 179.920 177.584 -0.265 0.000 1.186 568 A CA 1.552 53.524 52.037 -0.109 0.000 0.624 568 A CB -0.895 18.133 19.000 0.047 0.000 0.822 568 A HN 0.147 nan 8.150 nan 0.000 0.444 569 V N -0.091 119.679 119.914 -0.239 0.000 2.332 569 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 569 V C 3.061 178.880 176.094 -0.457 0.000 1.055 569 V CA 2.037 64.036 62.300 -0.501 0.000 1.038 569 V CB -1.337 30.200 31.823 -0.477 0.000 0.651 569 V HN 0.642 nan 8.190 nan 0.000 0.450 570 A N -0.245 122.447 122.820 -0.214 0.000 1.865 570 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 570 A C 2.263 179.807 177.584 -0.066 0.000 1.191 570 A CA 2.251 54.244 52.037 -0.074 0.000 0.623 570 A CB -0.601 18.445 19.000 0.075 0.000 0.826 570 A HN 0.492 nan 8.150 nan 0.000 0.444 571 I N -0.560 119.876 120.570 -0.223 0.000 2.127 571 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 571 I C 2.466 178.404 176.117 -0.298 0.000 1.075 571 I CA 1.814 62.799 61.300 -0.525 0.000 1.334 571 I CB -0.230 37.149 38.000 -1.035 0.000 1.040 571 I HN 0.453 nan 8.210 nan 0.000 0.405 572 C N 0.616 119.737 119.300 -0.298 0.000 2.401 572 C HA -0.232 4.228 4.460 -0.000 0.000 0.276 572 C C 2.724 177.703 174.990 -0.019 0.000 1.233 572 C CA 1.338 60.286 59.018 -0.117 0.000 1.753 572 C CB -1.169 26.604 27.740 0.054 0.000 2.029 572 C HN 0.471 nan 8.230 nan 0.000 0.478 573 K N 0.199 120.555 120.400 -0.072 0.000 2.148 573 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 573 K C 2.061 178.694 176.600 0.055 0.000 1.050 573 K CA 1.440 57.743 56.287 0.027 0.000 0.942 573 K CB -0.336 32.124 32.500 -0.066 0.000 0.724 573 K HN 0.561 nan 8.250 nan 0.000 0.446 574 G N 0.222 109.039 108.800 0.029 0.000 2.494 574 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.216 574 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.216 574 G C 1.324 176.281 174.900 0.096 0.000 1.140 574 G CA 0.149 45.291 45.100 0.069 0.000 0.801 574 G HN 0.130 nan 8.290 nan 0.000 0.536 575 L N -0.258 121.010 121.223 0.076 0.000 2.209 575 L HA 0.255 4.594 4.340 -0.000 0.000 0.207 575 L C 2.284 179.224 176.870 0.116 0.000 1.094 575 L CA 0.564 55.490 54.840 0.144 0.000 0.790 575 L CB -0.057 42.108 42.059 0.177 0.000 0.932 575 L HN 0.147 nan 8.230 nan 0.000 0.447 576 M N -0.531 119.063 119.600 -0.011 0.000 2.723 576 M HA 0.108 4.588 4.480 -0.000 0.000 0.270 576 M C -0.050 176.401 176.300 0.251 0.000 1.282 576 M CA -0.056 55.143 55.300 -0.167 0.000 0.995 576 M CB 0.005 32.356 32.600 -0.415 0.000 1.430 576 M HN -0.019 nan 8.290 nan 0.000 0.477 577 T N 0.923 115.656 114.554 0.298 0.000 2.834 577 T HA 0.068 4.418 4.350 -0.000 0.000 0.298 577 T C 1.131 176.077 174.700 0.411 0.000 0.966 577 T CA 0.122 62.405 62.100 0.305 0.000 1.141 577 T CB 1.072 70.074 68.868 0.223 0.000 0.905 577 T HN 0.261 nan 8.240 nan 0.000 0.535 578 K N 1.359 121.968 120.400 0.348 0.000 2.147 578 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 578 K C 1.069 177.751 176.600 0.137 0.000 1.049 578 K CA 0.963 57.378 56.287 0.213 0.000 0.936 578 K CB -0.004 32.578 32.500 0.135 0.000 0.722 578 K HN 0.603 nan 8.250 nan 0.000 0.446 579 H N 1.178 120.300 119.070 0.088 0.000 2.705 579 H HA 0.068 4.624 4.556 -0.000 0.000 0.291 579 H C -1.916 173.463 175.328 0.084 0.000 1.085 579 H CA -2.059 54.025 56.048 0.059 0.000 1.357 579 H CB 1.270 31.065 29.762 0.054 0.000 1.419 579 H HN -0.033 nan 8.280 nan 0.000 0.462 580 P HA -0.074 nan 4.420 nan 0.000 0.228 580 P C 1.317 178.538 177.300 -0.132 0.000 1.151 580 P CA 0.808 63.823 63.100 -0.142 0.000 0.770 580 P CB 0.112 31.724 31.700 -0.148 0.000 0.786 581 G N 0.594 109.217 108.800 -0.295 0.000 2.403 581 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 581 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 581 G C 1.275 176.255 174.900 0.134 0.000 1.154 581 G CA 0.481 45.586 45.100 0.009 0.000 0.784 581 G HN 0.137 nan 8.290 nan 0.000 0.538 582 K N 0.378 120.900 120.400 0.203 0.000 2.861 582 K HA 0.272 4.592 4.320 -0.000 0.000 0.210 582 K C 0.010 176.693 176.600 0.138 0.000 1.112 582 K CA -0.432 55.949 56.287 0.157 0.000 1.076 582 K CB 0.755 33.351 32.500 0.160 0.000 0.853 582 K HN 0.251 nan 8.250 nan 0.000 0.463 583 R N 1.178 121.756 120.500 0.130 0.000 2.368 583 R HA 0.245 4.585 4.340 -0.000 0.000 0.302 583 R C -0.373 175.987 176.300 0.099 0.000 1.002 583 R CA -0.782 55.407 56.100 0.148 0.000 0.929 583 R CB 0.652 31.073 30.300 0.201 0.000 1.073 583 R HN 0.020 nan 8.270 nan 0.000 0.464 584 L N 4.594 125.867 121.223 0.083 0.000 2.559 584 L HA 0.153 4.493 4.340 -0.000 0.000 0.274 584 L C 0.971 177.767 176.870 -0.124 0.000 1.205 584 L CA 2.099 56.944 54.840 0.008 0.000 0.907 584 L CB 0.785 42.862 42.059 0.031 0.000 1.153 584 L HN 0.988 nan 8.230 nan 0.000 0.490 585 G N 2.364 111.006 108.800 -0.262 0.000 2.179 585 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 585 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 585 G C 0.743 175.447 174.900 -0.328 0.000 0.990 585 G CA 0.140 44.857 45.100 -0.639 0.000 0.646 585 G HN 0.772 nan 8.290 nan 0.000 0.517 586 C N 1.098 120.357 119.300 -0.069 0.000 2.865 586 C HA 0.564 5.024 4.460 -0.000 0.000 0.280 586 C C 2.310 177.332 174.990 0.054 0.000 1.255 586 C CA 0.391 59.450 59.018 0.069 0.000 1.705 586 C CB -0.709 27.100 27.740 0.114 0.000 2.080 586 C HN 0.901 nan 8.230 nan 0.000 0.591 587 G N 1.855 110.664 108.800 0.014 0.000 2.647 587 G HA2 0.242 4.202 3.960 -0.000 0.000 0.271 587 G HA3 0.242 4.202 3.960 -0.000 0.000 0.271 587 G C -1.331 173.580 174.900 0.018 0.000 1.300 587 G CA -0.210 44.900 45.100 0.016 0.000 0.997 587 G HN 0.179 nan 8.290 nan 0.000 0.533 588 P HA 0.043 nan 4.420 nan 0.000 0.225 588 P C 1.135 178.423 177.300 -0.021 0.000 1.156 588 P CA 0.673 63.780 63.100 0.012 0.000 0.787 588 P CB 0.354 32.060 31.700 0.010 0.000 0.802 589 E N -0.484 119.694 120.200 -0.036 0.000 2.445 589 E HA 0.111 4.461 4.350 -0.000 0.000 0.189 589 E C 1.967 178.503 176.600 -0.106 0.000 1.069 589 E CA 0.154 56.511 56.400 -0.070 0.000 0.871 589 E CB -0.999 28.667 29.700 -0.056 0.000 0.991 589 E HN 0.196 nan 8.360 nan 0.000 0.481 590 G N 1.770 110.513 108.800 -0.096 0.000 2.529 590 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.219 590 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.219 590 G C 1.482 176.230 174.900 -0.253 0.000 1.177 590 G CA 1.110 46.117 45.100 -0.155 0.000 0.773 590 G HN 0.421 nan 8.290 nan 0.000 0.573 591 E N 0.152 120.185 120.200 -0.279 0.000 2.077 591 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 591 E C 2.483 178.750 176.600 -0.556 0.000 0.989 591 E CA 1.242 57.296 56.400 -0.577 0.000 0.800 591 E CB -0.124 29.127 29.700 -0.749 0.000 0.746 591 E HN 0.401 nan 8.360 nan 0.000 0.452 592 R N 0.944 121.229 120.500 -0.358 0.000 2.073 592 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 592 R C 1.837 178.027 176.300 -0.183 0.000 1.134 592 R CA 2.294 58.232 56.100 -0.269 0.000 0.952 592 R CB -0.305 29.890 30.300 -0.174 0.000 0.850 592 R HN 0.209 nan 8.270 nan 0.000 0.433 593 D N 0.113 120.432 120.400 -0.136 0.000 2.144 593 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 593 D C 1.959 178.277 176.300 0.028 0.000 0.984 593 D CA 1.558 55.530 54.000 -0.046 0.000 0.834 593 D CB -0.069 40.705 40.800 -0.044 0.000 0.955 593 D HN 0.373 nan 8.370 nan 0.000 0.465 594 I N 0.849 121.389 120.570 -0.050 0.000 2.163 594 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 594 I C 2.342 178.607 176.117 0.247 0.000 1.081 594 I CA 1.045 62.406 61.300 0.103 0.000 1.353 594 I CB -0.077 37.894 38.000 -0.050 0.000 1.054 594 I HN -0.150 nan 8.210 nan 0.000 0.407 595 K N 0.569 120.883 120.400 -0.143 0.000 2.152 595 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 595 K C 1.700 178.418 176.600 0.198 0.000 1.048 595 K CA 1.414 57.492 56.287 -0.348 0.000 0.933 595 K CB -0.066 31.862 32.500 -0.955 0.000 0.721 595 K HN 0.345 nan 8.250 nan 0.000 0.447 596 E N -0.429 119.853 120.200 0.137 0.000 2.479 596 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 596 E C 0.078 176.814 176.600 0.227 0.000 1.049 596 E CA -0.205 56.297 56.400 0.170 0.000 0.870 596 E CB 0.203 29.934 29.700 0.052 0.000 0.944 596 E HN 0.247 nan 8.360 nan 0.000 0.492 597 H N 0.235 119.456 119.070 0.251 0.000 2.972 597 H HA 0.023 4.579 4.556 -0.000 0.000 0.343 597 H C 1.084 176.536 175.328 0.207 0.000 1.054 597 H CA 0.698 56.874 56.048 0.214 0.000 1.412 597 H CB 1.246 31.156 29.762 0.247 0.000 1.385 597 H HN 0.131 nan 8.280 nan 0.000 0.600 598 A N 5.499 128.253 122.820 -0.109 0.000 1.978 598 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 598 A C 2.211 179.888 177.584 0.156 0.000 1.170 598 A CA 1.349 53.386 52.037 0.001 0.000 0.636 598 A CB -0.886 18.038 19.000 -0.126 0.000 0.810 598 A HN 0.785 nan 8.150 nan 0.000 0.448 599 F N -0.496 119.593 119.950 0.231 0.000 2.192 599 F HA -0.159 4.368 4.527 -0.000 0.000 0.301 599 F C 1.135 176.839 175.800 -0.161 0.000 1.079 599 F CA 1.391 59.352 58.000 -0.065 0.000 1.303 599 F CB -0.182 38.627 39.000 -0.319 0.000 1.024 599 F HN 0.203 nan 8.300 nan 0.000 0.494 600 F N 1.254 121.346 119.950 0.236 0.000 2.645 600 F HA 0.223 4.749 4.527 -0.000 0.000 0.300 600 F C 2.080 177.885 175.800 0.010 0.000 1.115 600 F CA -0.140 57.920 58.000 0.101 0.000 1.355 600 F CB -0.841 38.419 39.000 0.434 0.000 1.026 600 F HN -0.020 nan 8.300 nan 0.000 0.536 601 R N -0.318 120.196 120.500 0.023 0.000 2.200 601 R HA -0.201 4.138 4.340 -0.000 0.000 0.234 601 R C 0.701 176.868 176.300 -0.221 0.000 1.127 601 R CA 1.764 57.782 56.100 -0.135 0.000 0.989 601 R CB -1.010 29.099 30.300 -0.318 0.000 0.869 601 R HN 0.334 nan 8.270 nan 0.000 0.459 602 Y N 0.673 120.979 120.300 0.009 0.000 2.466 602 Y HA 0.275 4.825 4.550 0.000 0.000 0.272 602 Y C 0.597 176.458 175.900 -0.065 0.000 1.169 602 Y CA -0.775 57.309 58.100 -0.026 0.000 1.285 602 Y CB 0.518 38.948 38.460 -0.050 0.000 1.078 602 Y HN -0.063 nan 8.280 nan 0.000 0.523 603 I N 1.711 122.274 120.570 -0.011 0.000 2.352 603 I HA 0.001 4.171 4.170 -0.000 0.000 0.290 603 I C -0.082 175.893 176.117 -0.236 0.000 1.036 603 I CA -0.392 60.755 61.300 -0.255 0.000 1.336 603 I CB 0.501 38.077 38.000 -0.705 0.000 1.407 603 I HN 0.109 nan 8.210 nan 0.000 0.497 604 D N 6.255 126.568 120.400 -0.144 0.000 2.365 604 D HA 0.043 4.683 4.640 -0.000 0.000 0.237 604 D C 0.661 176.927 176.300 -0.057 0.000 1.190 604 D CA -0.286 53.698 54.000 -0.027 0.000 0.867 604 D CB 0.530 41.344 40.800 0.023 0.000 1.050 604 D HN 0.364 nan 8.370 nan 0.000 0.491 605 W N 2.693 124.008 121.300 0.026 0.000 2.402 605 W HA -0.025 4.635 4.660 0.000 0.000 0.286 605 W C 2.235 178.779 176.519 0.041 0.000 1.221 605 W CA 0.217 57.575 57.345 0.021 0.000 1.257 605 W CB -0.023 29.447 29.460 0.017 0.000 1.120 605 W HN 0.516 nan 8.180 nan 0.000 0.551 606 E N 0.889 121.236 120.200 0.245 0.000 2.031 606 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 606 E C 2.007 178.674 176.600 0.112 0.000 0.994 606 E CA 1.312 57.805 56.400 0.155 0.000 0.800 606 E CB -0.094 29.675 29.700 0.115 0.000 0.752 606 E HN 0.220 nan 8.360 nan 0.000 0.447 607 K N 0.588 121.039 120.400 0.085 0.000 2.097 607 K HA -0.128 4.191 4.320 -0.000 0.000 0.206 607 K C 2.339 178.982 176.600 0.072 0.000 1.049 607 K CA 0.682 57.007 56.287 0.063 0.000 0.933 607 K CB -0.205 32.323 32.500 0.047 0.000 0.717 607 K HN 0.245 nan 8.250 nan 0.000 0.442 608 L N 1.336 122.592 121.223 0.056 0.000 2.012 608 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 608 L C 2.456 179.442 176.870 0.193 0.000 1.073 608 L CA 1.700 56.568 54.840 0.046 0.000 0.748 608 L CB -0.357 41.625 42.059 -0.128 0.000 0.891 608 L HN 0.318 nan 8.230 nan 0.000 0.431 609 E N -0.119 120.213 120.200 0.221 0.000 2.204 609 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 609 E C 1.733 178.359 176.600 0.044 0.000 0.990 609 E CA 0.866 57.413 56.400 0.245 0.000 0.821 609 E CB 0.124 29.943 29.700 0.199 0.000 0.750 609 E HN 0.388 nan 8.360 nan 0.000 0.477 610 R N 0.213 120.738 120.500 0.041 0.000 2.391 610 R HA 0.092 4.432 4.340 -0.000 0.000 0.249 610 R C -0.066 176.215 176.300 -0.032 0.000 0.957 610 R CA 0.094 56.181 56.100 -0.021 0.000 1.093 610 R CB 0.151 30.452 30.300 0.002 0.000 1.156 610 R HN 0.041 nan 8.270 nan 0.000 0.526 611 K N 0.282 120.680 120.400 -0.004 0.000 2.975 611 K HA -0.229 4.091 4.320 -0.000 0.000 0.257 611 K C -0.105 176.544 176.600 0.081 0.000 1.005 611 K CA 0.988 57.261 56.287 -0.023 0.000 0.738 611 K CB -0.951 31.370 32.500 -0.299 0.000 1.236 611 K HN 0.362 nan 8.250 nan 0.000 0.483 612 E N 0.079 120.334 120.200 0.092 0.000 2.444 612 E HA 0.148 4.498 4.350 -0.000 0.000 0.191 612 E C -0.089 176.573 176.600 0.104 0.000 1.041 612 E CA 0.069 56.518 56.400 0.081 0.000 0.883 612 E CB 0.361 30.091 29.700 0.049 0.000 1.024 612 E HN 0.336 nan 8.360 nan 0.000 0.470 613 I N 1.539 122.214 120.570 0.176 0.000 2.389 613 I HA 0.125 4.295 4.170 -0.000 0.000 0.288 613 I C -0.063 176.193 176.117 0.232 0.000 0.999 613 I CA -0.806 60.602 61.300 0.179 0.000 1.129 613 I CB 1.683 39.804 38.000 0.202 0.000 1.288 613 I HN -0.054 nan 8.210 nan 0.000 0.444 614 Q N 7.744 127.574 119.800 0.051 0.000 2.311 614 Q HA 0.235 4.575 4.340 -0.000 0.000 0.272 614 Q C -2.252 173.531 176.000 -0.362 0.000 1.012 614 Q CA -1.332 54.423 55.803 -0.080 0.000 0.891 614 Q CB 0.832 29.504 28.738 -0.110 0.000 1.201 614 Q HN 0.283 nan 8.270 nan 0.000 0.391 615 P HA -0.043 nan 4.420 nan 0.000 0.268 615 P C -2.128 174.618 177.300 -0.924 0.000 1.208 615 P CA -0.818 61.600 63.100 -1.136 0.000 0.777 615 P CB 0.260 31.522 31.700 -0.731 0.000 0.875 616 P HA -0.108 nan 4.420 nan 0.000 0.220 616 P C -0.299 176.709 177.300 -0.487 0.000 1.148 616 P CA 1.564 64.126 63.100 -0.897 0.000 0.803 616 P CB 0.115 30.871 31.700 -1.574 0.000 0.782 617 Y N -0.367 119.624 120.300 -0.516 0.000 2.396 617 Y HA 0.491 5.041 4.550 -0.000 0.000 0.332 617 Y C -0.702 175.078 175.900 -0.200 0.000 1.034 617 Y CA -1.561 56.379 58.100 -0.267 0.000 1.057 617 Y CB 1.631 39.989 38.460 -0.169 0.000 1.220 617 Y HN -0.415 nan 8.280 nan 0.000 0.440 618 K N 8.378 128.329 120.400 -0.749 0.000 2.281 618 K HA 0.420 4.740 4.320 -0.000 0.000 0.272 618 K C -2.851 173.267 176.600 -0.804 0.000 1.048 618 K CA -1.925 54.010 56.287 -0.587 0.000 0.898 618 K CB 1.075 33.369 32.500 -0.344 0.000 1.128 618 K HN 0.501 nan 8.250 nan 0.000 0.460 619 P HA 0.037 nan 4.420 nan 0.000 0.269 619 P C -0.777 176.449 177.300 -0.123 0.000 1.209 619 P CA -0.039 62.923 63.100 -0.229 0.000 0.776 619 P CB 0.413 32.152 31.700 0.064 0.000 0.876 620 K N 1.556 121.951 120.400 -0.009 0.000 2.350 620 K HA 0.432 4.752 4.320 -0.000 0.000 0.279 620 K C 0.276 176.897 176.600 0.036 0.000 1.027 620 K CA -0.495 55.800 56.287 0.013 0.000 0.969 620 K CB 0.342 32.880 32.500 0.064 0.000 0.954 620 K HN 0.446 nan 8.250 nan 0.000 0.474 621 A N 2.496 125.324 122.820 0.014 0.000 2.488 621 A HA 0.257 4.577 4.320 -0.000 0.000 0.249 621 A C 0.339 177.946 177.584 0.038 0.000 1.083 621 A CA -0.413 51.636 52.037 0.020 0.000 0.768 621 A CB -0.481 18.520 19.000 0.002 0.000 1.017 621 A HN 0.982 nan 8.150 nan 0.000 0.496 622 C N 0.591 119.923 119.300 0.053 0.000 3.285 622 C HA 0.975 5.435 4.460 -0.000 0.000 0.325 622 C C 0.658 175.701 174.990 0.089 0.000 1.304 622 C CA 0.287 59.346 59.018 0.069 0.000 1.319 622 C CB 0.932 28.726 27.740 0.090 0.000 1.640 622 C HN 2.885 nan 8.230 nan 0.000 0.477 623 G N 2.239 111.104 108.800 0.107 0.000 2.578 623 G HA2 0.167 4.127 3.960 -0.000 0.000 0.232 623 G HA3 0.167 4.127 3.960 -0.000 0.000 0.232 623 G C -0.087 174.641 174.900 -0.287 0.000 1.176 623 G CA -0.010 45.180 45.100 0.149 0.000 0.968 623 G HN 1.371 nan 8.290 nan 0.000 0.583 628 N N 1.536 120.322 118.700 0.144 0.000 2.188 628 N HA -0.048 4.691 4.740 -0.000 0.000 0.184 628 N C 1.474 177.092 175.510 0.180 0.000 1.018 628 N CA 1.081 54.212 53.050 0.135 0.000 0.858 628 N CB -0.276 38.259 38.487 0.081 0.000 0.989 628 N HN 0.133 nan 8.380 nan 0.000 0.426 629 F N 1.736 121.712 119.950 0.043 0.000 2.063 629 F HA -0.347 4.180 4.527 -0.000 0.000 0.298 629 F C 2.073 178.000 175.800 0.211 0.000 1.105 629 F CA 1.784 59.833 58.000 0.083 0.000 1.215 629 F CB -0.219 38.869 39.000 0.146 0.000 0.972 629 F HN 0.002 nan 8.300 nan 0.000 0.483 630 D N -0.179 120.575 120.400 0.589 0.000 2.117 630 D HA -0.175 4.464 4.640 -0.000 0.000 0.197 630 D C 2.333 178.786 176.300 0.255 0.000 0.987 630 D CA 1.156 55.437 54.000 0.468 0.000 0.829 630 D CB -0.219 40.796 40.800 0.357 0.000 0.961 630 D HN 0.224 nan 8.370 nan 0.000 0.460 631 R N -0.914 119.695 120.500 0.182 0.000 2.073 631 R HA -0.035 4.304 4.340 -0.000 0.000 0.229 631 R C 2.236 178.576 176.300 0.067 0.000 1.120 631 R CA 0.742 56.907 56.100 0.107 0.000 0.967 631 R CB -0.723 29.631 30.300 0.089 0.000 0.862 631 R HN 0.153 nan 8.270 nan 0.000 0.436 632 F N -0.079 119.807 119.950 -0.105 0.000 2.087 632 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 632 F C 1.405 177.087 175.800 -0.196 0.000 1.100 632 F CA 1.715 59.593 58.000 -0.204 0.000 1.226 632 F CB -0.262 38.461 39.000 -0.462 0.000 0.983 632 F HN 0.007 nan 8.300 nan 0.000 0.479 633 F N 0.322 120.307 119.950 0.059 0.000 2.325 633 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 633 F C 2.458 178.214 175.800 -0.072 0.000 1.090 633 F CA 1.485 59.459 58.000 -0.042 0.000 1.392 633 F CB -1.422 37.543 39.000 -0.059 0.000 1.053 633 F HN -0.077 nan 8.300 nan 0.000 0.521 634 T N -0.771 113.838 114.554 0.093 0.000 2.812 634 T HA -0.127 4.223 4.350 -0.000 0.000 0.264 634 T C 2.151 176.797 174.700 -0.091 0.000 1.042 634 T CA 0.922 63.036 62.100 0.022 0.000 1.140 634 T CB -0.206 68.681 68.868 0.031 0.000 0.870 634 T HN 0.158 nan 8.240 nan 0.000 0.445 635 R N 0.395 120.772 120.500 -0.205 0.000 2.092 635 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 635 R C 0.436 176.331 176.300 -0.675 0.000 1.119 635 R CA 0.949 56.789 56.100 -0.433 0.000 0.970 635 R CB 0.046 30.024 30.300 -0.536 0.000 0.864 635 R HN 0.508 nan 8.270 nan 0.000 0.440 636 H N 0.297 119.164 119.070 -0.339 0.000 2.340 636 H HA 0.281 4.836 4.556 -0.000 0.000 0.233 636 H C -2.282 172.981 175.328 -0.109 0.000 1.435 636 H CA -2.045 53.824 56.048 -0.297 0.000 1.389 636 H CB 0.973 30.395 29.762 -0.565 0.000 1.491 636 H HN 0.200 nan 8.280 nan 0.000 0.518 637 P HA 0.173 nan 4.420 nan 0.000 0.276 637 P C -2.292 175.070 177.300 0.103 0.000 1.244 637 P CA -1.331 61.825 63.100 0.093 0.000 0.801 637 P CB 1.037 32.773 31.700 0.060 0.000 1.006 638 P HA 0.262 nan 4.420 nan 0.000 0.277 638 P C -0.972 176.389 177.300 0.102 0.000 1.271 638 P CA -0.368 62.794 63.100 0.105 0.000 0.795 638 P CB 0.651 32.412 31.700 0.102 0.000 1.101 639 V N 1.156 121.118 119.914 0.079 0.000 2.525 639 V HA 0.294 4.414 4.120 -0.000 0.000 0.299 639 V C 0.494 176.629 176.094 0.069 0.000 1.034 639 V CA -0.554 61.792 62.300 0.076 0.000 0.863 639 V CB 1.489 33.343 31.823 0.052 0.000 0.999 639 V HN 0.435 nan 8.190 nan 0.000 0.423 643 P HA 0.035 nan 4.420 nan 0.000 0.238 643 P C -0.219 177.095 177.300 0.024 0.000 1.090 643 P CA 0.488 63.609 63.100 0.035 0.000 0.944 643 P CB 0.020 31.748 31.700 0.046 0.000 0.881 644 D N 3.180 123.590 120.400 0.017 0.000 2.348 644 D HA -0.044 4.596 4.640 -0.000 0.000 0.259 644 D C 1.054 177.363 176.300 0.015 0.000 1.296 644 D CA 0.030 54.038 54.000 0.014 0.000 0.931 644 D CB 0.615 41.420 40.800 0.009 0.000 1.067 644 D HN 0.210 nan 8.370 nan 0.000 0.503 645 Q N 2.541 122.350 119.800 0.016 0.000 2.234 645 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 645 Q C 1.351 177.360 176.000 0.016 0.000 0.980 645 Q CA 1.040 56.853 55.803 0.017 0.000 0.869 645 Q CB 0.115 28.863 28.738 0.016 0.000 0.912 645 Q HN 0.588 nan 8.270 nan 0.000 0.436 646 E N 0.069 120.278 120.200 0.014 0.000 2.047 646 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 646 E C 1.920 178.529 176.600 0.014 0.000 0.987 646 E CA 1.126 57.533 56.400 0.013 0.000 0.799 646 E CB 0.018 29.724 29.700 0.010 0.000 0.752 646 E HN 0.150 nan 8.360 nan 0.000 0.449 647 V N 0.799 120.722 119.914 0.014 0.000 2.548 647 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 647 V C 2.437 178.544 176.094 0.022 0.000 1.055 647 V CA 1.458 63.767 62.300 0.016 0.000 1.065 647 V CB -0.540 31.289 31.823 0.011 0.000 0.681 647 V HN 0.257 nan 8.190 nan 0.000 0.462 648 I N 0.170 120.752 120.570 0.021 0.000 2.142 648 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 648 I C 2.832 178.967 176.117 0.031 0.000 1.078 648 I CA 1.918 63.234 61.300 0.027 0.000 1.343 648 I CB -0.451 37.564 38.000 0.025 0.000 1.046 648 I HN 0.210 nan 8.210 nan 0.000 0.405 649 R N 0.934 121.449 120.500 0.026 0.000 2.185 649 R HA -0.244 4.096 4.340 -0.000 0.000 0.247 649 R C 2.059 178.374 176.300 0.025 0.000 1.159 649 R CA 1.751 57.865 56.100 0.024 0.000 0.988 649 R CB -0.333 29.978 30.300 0.019 0.000 0.871 649 R HN 0.453 nan 8.270 nan 0.000 0.458 650 N N 0.351 119.067 118.700 0.026 0.000 2.368 650 N HA -0.017 4.722 4.740 -0.000 0.000 0.176 650 N C 0.196 175.727 175.510 0.035 0.000 1.021 650 N CA 0.049 53.115 53.050 0.026 0.000 0.888 650 N CB 0.198 38.698 38.487 0.022 0.000 0.995 650 N HN 0.098 nan 8.380 nan 0.000 0.437 651 I N 2.531 123.131 120.570 0.049 0.000 2.821 651 I HA -0.149 4.021 4.170 -0.000 0.000 0.294 651 I C 0.343 176.504 176.117 0.074 0.000 1.210 651 I CA 0.165 61.512 61.300 0.079 0.000 1.430 651 I CB 0.165 38.230 38.000 0.108 0.000 1.356 651 I HN 0.056 nan 8.210 nan 0.000 0.563 652 D N 7.666 128.099 120.400 0.054 0.000 2.380 652 D HA -0.060 4.580 4.640 -0.000 0.000 0.270 652 D C 0.951 177.266 176.300 0.026 0.000 1.363 652 D CA 0.232 54.239 54.000 0.012 0.000 1.057 652 D CB 0.666 41.440 40.800 -0.043 0.000 1.096 652 D HN 0.409 nan 8.370 nan 0.000 0.524 653 Q N 1.397 121.237 119.800 0.066 0.000 2.488 653 Q HA -0.063 4.277 4.340 -0.000 0.000 0.211 653 Q C 1.533 177.586 176.000 0.088 0.000 0.967 653 Q CA 0.430 56.309 55.803 0.126 0.000 0.926 653 Q CB 0.140 28.942 28.738 0.106 0.000 0.992 653 Q HN 0.534 nan 8.270 nan 0.000 0.506 654 S N -0.746 114.956 115.700 0.004 0.000 2.548 654 S HA 0.080 4.550 4.470 -0.000 0.000 0.215 654 S C 1.345 175.878 174.600 -0.110 0.000 0.976 654 S CA -0.180 58.010 58.200 -0.016 0.000 0.908 654 S CB 0.272 63.465 63.200 -0.011 0.000 0.781 654 S HN 0.107 nan 8.310 nan 0.000 0.519 655 E N 0.811 120.835 120.200 -0.294 0.000 2.409 655 E HA 0.034 4.384 4.350 -0.000 0.000 0.198 655 E C -0.364 175.806 176.600 -0.717 0.000 1.024 655 E CA 0.695 56.743 56.400 -0.587 0.000 0.861 655 E CB -0.112 29.046 29.700 -0.904 0.000 0.788 655 E HN 0.739 nan 8.360 nan 0.000 0.521 656 F N 0.743 120.711 119.950 0.029 0.000 2.850 656 F HA 0.226 4.753 4.527 -0.000 0.000 0.329 656 F C 0.584 176.441 175.800 0.095 0.000 1.182 656 F CA -0.653 57.373 58.000 0.043 0.000 1.270 656 F CB 0.310 39.277 39.000 -0.055 0.000 0.979 656 F HN -0.340 nan 8.300 nan 0.000 0.506 657 E N 1.049 121.344 120.200 0.158 0.000 2.415 657 E HA 0.211 4.561 4.350 -0.000 0.000 0.263 657 E C 1.022 177.728 176.600 0.176 0.000 0.995 657 E CA 0.708 57.194 56.400 0.143 0.000 0.915 657 E CB 0.764 30.511 29.700 0.077 0.000 0.951 657 E HN 0.584 nan 8.360 nan 0.000 0.449 658 G N 3.638 112.545 108.800 0.179 0.000 2.351 658 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.297 658 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.297 658 G C -0.301 174.726 174.900 0.212 0.000 1.054 658 G CA 0.409 45.610 45.100 0.168 0.000 1.123 658 G HN 0.431 nan 8.290 nan 0.000 0.512 662 V N 4.530 123.939 119.914 -0.843 0.000 2.531 662 V HA 0.365 4.484 4.120 -0.000 0.000 0.301 662 V C -0.785 174.672 176.094 -1.061 0.000 1.034 662 V CA -0.885 60.987 62.300 -0.713 0.000 0.865 662 V CB 1.769 33.362 31.823 -0.384 0.000 0.995 662 V HN 0.685 nan 8.190 nan 0.000 0.424 663 N N 2.870 121.158 118.700 -0.687 0.000 2.411 663 N HA 0.149 4.889 4.740 -0.000 0.000 0.259 663 N C 1.067 176.482 175.510 -0.157 0.000 1.103 663 N CA 0.268 53.134 53.050 -0.306 0.000 0.954 663 N CB 1.558 40.152 38.487 0.178 0.000 1.085 663 N HN 0.594 nan 8.380 nan 0.000 0.485 664 S N 2.929 118.558 115.700 -0.119 0.000 2.402 664 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 664 S C 0.899 175.514 174.600 0.025 0.000 1.021 664 S CA 1.109 59.277 58.200 -0.054 0.000 0.974 664 S CB -0.158 63.017 63.200 -0.040 0.000 0.800 664 S HN 0.874 nan 8.310 nan 0.000 0.484 665 E N 0.334 120.573 120.200 0.065 0.000 2.496 665 E HA 0.214 4.564 4.350 -0.000 0.000 0.200 665 E C -0.139 176.519 176.600 0.096 0.000 1.016 665 E CA -0.636 55.803 56.400 0.065 0.000 0.962 665 E CB -0.298 29.423 29.700 0.034 0.000 1.071 665 E HN 0.373 nan 8.360 nan 0.000 0.457 666 F N 1.775 121.736 119.950 0.018 0.000 2.607 666 F HA 0.161 4.687 4.527 -0.000 0.000 0.374 666 F C -0.417 175.421 175.800 0.064 0.000 1.104 666 F CA -0.275 57.762 58.000 0.063 0.000 1.296 666 F CB 0.647 39.702 39.000 0.093 0.000 1.085 666 F HN 0.094 nan 8.300 nan 0.000 0.584 667 L N 7.088 128.042 121.223 -0.449 0.000 2.377 667 L HA 0.363 4.703 4.340 -0.000 0.000 0.270 667 L C -0.763 175.948 176.870 -0.265 0.000 0.991 667 L CA -0.593 54.114 54.840 -0.220 0.000 0.851 667 L CB 1.184 43.121 42.059 -0.204 0.000 1.218 667 L HN 0.516 nan 8.230 nan 0.000 0.420 668 K N 4.942 125.382 120.400 0.068 0.000 2.350 668 K HA 0.399 4.719 4.320 -0.000 0.000 0.279 668 K C -1.892 174.728 176.600 0.034 0.000 1.027 668 K CA -1.056 55.325 56.287 0.157 0.000 0.969 668 K CB 0.249 32.901 32.500 0.253 0.000 0.954 668 K HN 0.468 nan 8.250 nan 0.000 0.474 669 P HA 0.000 nan 4.420 nan 0.000 0.216 669 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 669 P CB 0.000 31.689 31.700 -0.019 0.000 0.726