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 3gut_1_D DATA FIRST_RESID 339 DATA SEQUENCE GPYLQILEQP KQRGFRFRYV CEGPSHGGLP GASSEKNKKS YPQVKICNYV DATA SEQUENCE GPAKVIVQLV TNGKNIHLHA HSLVGKHCED GVCTVTAGPK DMVVGFANLG DATA SEQUENCE ILHVTKKKVF ETLEARMTEA CIRGYNPGLL VHSDLAYLQA EGGGDRQLTD DATA SEQUENCE REKEIIRQAA VQQTKEMDLS VVRLMFTAFL PDSTGSFTRR LEPVVSDAIY DATA SEQUENCE DSKAPNASNL KIVRMDRTAG CVTGGEEIYL LCDKVQKDDI QIRFYEEEEN DATA SEQUENCE GGVWEGFGDF SPTDVHRQFA IVFKTPKYKD VNITKPASVF VQLRRKSDLE DATA SEQUENCE TSEPKPFLYY PE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 339 G C 0.000 175.014 174.900 0.190 0.000 0.946 339 G CA 0.000 45.158 45.100 0.097 0.000 0.502 340 P HA 0.481 nan 4.420 nan 0.000 0.293 340 P C -1.546 175.868 177.300 0.190 0.000 1.313 340 P CA -0.167 63.031 63.100 0.162 0.000 0.787 340 P CB 0.753 32.509 31.700 0.093 0.000 0.910 341 Y N 2.266 122.558 120.300 -0.013 0.000 2.677 341 Y HA 0.743 5.294 4.550 0.000 0.000 0.334 341 Y C -1.877 173.996 175.900 -0.044 0.000 1.154 341 Y CA -1.949 56.130 58.100 -0.036 0.000 1.070 341 Y CB 0.598 39.042 38.460 -0.027 0.000 1.294 341 Y HN 0.196 nan 8.280 nan 0.000 0.475 342 L N 2.345 123.577 121.223 0.015 0.000 2.334 342 L HA 0.633 4.973 4.340 0.000 0.000 0.276 342 L C -0.927 175.957 176.870 0.023 0.000 1.014 342 L CA -0.511 54.283 54.840 -0.077 0.000 0.815 342 L CB 1.824 43.849 42.059 -0.058 0.000 1.268 342 L HN 0.904 nan 8.230 nan 0.000 0.428 343 Q N 3.927 123.686 119.800 -0.068 0.000 2.340 343 Q HA 0.472 4.812 4.340 0.000 0.000 0.276 343 Q C -1.685 174.258 176.000 -0.095 0.000 1.048 343 Q CA -0.631 55.166 55.803 -0.010 0.000 0.832 343 Q CB 1.990 30.767 28.738 0.064 0.000 1.373 343 Q HN 0.725 nan 8.270 nan 0.000 0.409 344 I N 4.741 125.266 120.570 -0.076 0.000 2.322 344 I HA 0.001 4.171 4.170 0.000 0.000 0.292 344 I C 0.458 176.535 176.117 -0.067 0.000 1.060 344 I CA -0.188 61.041 61.300 -0.117 0.000 1.309 344 I CB 0.946 38.902 38.000 -0.073 0.000 1.415 344 I HN 0.740 nan 8.210 nan 0.000 0.492 345 L N 5.598 126.772 121.223 -0.082 0.000 2.209 345 L HA 0.128 4.468 4.340 0.000 0.000 0.207 345 L C 0.462 177.317 176.870 -0.025 0.000 1.094 345 L CA 1.428 56.240 54.840 -0.048 0.000 0.790 345 L CB -0.280 41.745 42.059 -0.058 0.000 0.932 345 L HN 0.478 nan 8.230 nan 0.000 0.447 346 E N 0.152 120.338 120.200 -0.022 0.000 2.281 346 E HA 0.265 4.615 4.350 0.000 0.000 0.266 346 E C -0.886 175.728 176.600 0.023 0.000 0.893 346 E CA -0.379 56.027 56.400 0.009 0.000 0.798 346 E CB 1.428 31.146 29.700 0.030 0.000 1.245 346 E HN 0.048 nan 8.360 nan 0.000 0.410 347 Q N 2.946 122.763 119.800 0.028 0.000 2.314 347 Q HA 0.284 4.624 4.340 0.000 0.000 0.258 347 Q C -1.960 174.062 176.000 0.036 0.000 0.954 347 Q CA -1.643 54.183 55.803 0.038 0.000 0.890 347 Q CB 0.689 29.446 28.738 0.032 0.000 1.210 347 Q HN 0.251 nan 8.270 nan 0.000 0.410 348 P HA -0.044 nan 4.420 nan 0.000 0.269 348 P C -0.284 177.020 177.300 0.007 0.000 1.217 348 P CA 0.047 63.147 63.100 -0.000 0.000 0.783 348 P CB 0.805 32.482 31.700 -0.040 0.000 0.898 349 K N 1.042 121.445 120.400 0.005 0.000 2.258 349 K HA 0.020 4.340 4.320 0.000 0.000 0.264 349 K C 1.463 178.098 176.600 0.058 0.000 1.007 349 K CA -0.081 56.231 56.287 0.041 0.000 0.941 349 K CB 0.411 32.943 32.500 0.054 0.000 0.966 349 K HN 0.354 nan 8.250 nan 0.000 0.480 350 Q N 2.095 121.954 119.800 0.097 0.000 2.204 350 Q HA 0.032 4.373 4.340 0.000 0.000 0.198 350 Q C 0.131 176.273 176.000 0.237 0.000 0.946 350 Q CA 0.872 56.753 55.803 0.130 0.000 0.859 350 Q CB 0.419 29.263 28.738 0.176 0.000 0.946 350 Q HN 0.408 nan 8.270 nan 0.000 0.474 351 R N -1.323 119.314 120.500 0.227 0.000 2.888 351 R HA 0.541 4.881 4.340 0.000 0.000 0.266 351 R C 0.094 176.510 176.300 0.193 0.000 1.020 351 R CA 0.023 56.264 56.100 0.235 0.000 0.963 351 R CB 1.762 32.172 30.300 0.183 0.000 1.197 351 R HN 0.206 nan 8.270 nan 0.000 0.481 352 G N 0.428 109.343 108.800 0.193 0.000 2.184 352 G HA2 -0.233 3.727 3.960 0.000 0.000 0.206 352 G HA3 -0.233 3.727 3.960 0.000 0.000 0.206 352 G C -0.646 174.407 174.900 0.256 0.000 0.995 352 G CA -0.367 44.838 45.100 0.175 0.000 0.651 352 G HN 0.398 nan 8.290 nan 0.000 0.511 353 F N 2.459 122.484 119.950 0.126 0.000 2.443 353 F HA 0.776 5.303 4.527 0.000 0.000 0.335 353 F C 0.402 176.326 175.800 0.208 0.000 1.104 353 F CA -1.683 56.411 58.000 0.158 0.000 1.013 353 F CB 1.230 40.339 39.000 0.182 0.000 1.136 353 F HN 0.127 nan 8.300 nan 0.000 0.470 354 R N 5.525 125.678 120.500 -0.579 0.000 2.368 354 R HA 0.347 4.687 4.340 0.000 0.000 0.302 354 R C -1.359 174.755 176.300 -0.310 0.000 1.002 354 R CA -0.504 55.392 56.100 -0.339 0.000 0.929 354 R CB 0.493 30.642 30.300 -0.251 0.000 1.073 354 R HN 0.467 nan 8.270 nan 0.000 0.464 355 F N 2.934 122.746 119.950 -0.230 0.000 2.418 355 F HA 0.371 4.898 4.527 0.000 0.000 0.341 355 F C 0.788 176.526 175.800 -0.103 0.000 1.120 355 F CA -0.483 57.443 58.000 -0.122 0.000 1.232 355 F CB 0.702 39.732 39.000 0.051 0.000 1.175 355 F HN 0.268 nan 8.300 nan 0.000 0.569 356 R N 2.619 123.156 120.500 0.062 0.000 2.480 356 R HA 0.281 4.621 4.340 0.000 0.000 0.306 356 R C -1.033 175.294 176.300 0.045 0.000 0.958 356 R CA -0.868 55.254 56.100 0.037 0.000 0.861 356 R CB 1.228 31.503 30.300 -0.041 0.000 1.171 356 R HN 0.440 nan 8.270 nan 0.000 0.445 357 Y N 0.588 120.854 120.300 -0.058 0.000 2.330 357 Y HA -0.056 4.494 4.550 0.000 0.000 0.341 357 Y C 2.098 177.990 175.900 -0.014 0.000 1.278 357 Y CA -0.207 57.873 58.100 -0.033 0.000 1.453 357 Y CB 0.254 38.672 38.460 -0.070 0.000 1.342 357 Y HN 0.246 nan 8.280 nan 0.000 0.590 358 V N 0.918 120.916 119.914 0.140 0.000 2.233 358 V HA -0.376 3.744 4.120 0.000 0.000 0.247 358 V C 2.324 178.478 176.094 0.101 0.000 1.050 358 V CA 2.317 64.674 62.300 0.095 0.000 1.010 358 V CB -1.021 30.849 31.823 0.079 0.000 0.637 358 V HN 1.143 nan 8.190 nan 0.000 0.444 359 C N 0.303 119.669 119.300 0.108 0.000 2.400 359 C HA -0.145 4.316 4.460 0.000 0.000 0.291 359 C C 2.171 177.196 174.990 0.059 0.000 1.372 359 C CA 0.903 59.962 59.018 0.070 0.000 1.800 359 C CB -1.711 26.056 27.740 0.046 0.000 1.869 359 C HN 0.679 nan 8.230 nan 0.000 0.533 360 E N 1.067 121.308 120.200 0.067 0.000 2.358 360 E HA 0.367 4.717 4.350 0.000 0.000 0.195 360 E C 1.425 178.120 176.600 0.158 0.000 1.010 360 E CA 0.535 56.957 56.400 0.037 0.000 0.856 360 E CB -0.168 29.486 29.700 -0.077 0.000 0.795 360 E HN 0.923 nan 8.360 nan 0.000 0.504 361 G N 1.920 110.818 108.800 0.162 0.000 2.549 361 G HA2 -0.135 3.825 3.960 0.000 0.000 0.404 361 G HA3 -0.135 3.825 3.960 0.000 0.000 0.404 361 G C -2.858 172.174 174.900 0.220 0.000 1.292 361 G CA -0.626 44.589 45.100 0.192 0.000 0.935 361 G HN 0.033 nan 8.290 nan 0.000 0.512 362 P HA 0.634 nan 4.420 nan 0.000 0.289 362 P C -0.316 176.946 177.300 -0.063 0.000 1.302 362 P CA 0.372 63.510 63.100 0.063 0.000 0.923 362 P CB 1.540 33.253 31.700 0.022 0.000 1.238 363 S N 0.283 115.975 115.700 -0.012 0.000 3.527 363 S HA -0.139 4.331 4.470 0.000 0.000 0.409 363 S C 0.629 175.146 174.600 -0.138 0.000 0.900 363 S CA 0.317 58.485 58.200 -0.053 0.000 1.320 363 S CB -2.210 60.944 63.200 -0.078 0.000 0.915 363 S HN 0.604 nan 8.310 nan 0.000 0.575 364 H N -0.072 119.025 119.070 0.045 0.000 2.652 364 H HA 0.407 4.963 4.556 0.000 0.000 0.274 364 H C 1.332 176.700 175.328 0.067 0.000 1.021 364 H CA 0.844 56.915 56.048 0.037 0.000 1.187 364 H CB 1.098 30.867 29.762 0.012 0.000 1.505 364 H HN 0.871 nan 8.280 nan 0.000 0.530 365 G N -0.228 108.696 108.800 0.206 0.000 2.306 365 G HA2 0.210 4.170 3.960 0.000 0.000 0.340 365 G HA3 0.210 4.170 3.960 0.000 0.000 0.340 365 G C -0.333 174.766 174.900 0.332 0.000 1.630 365 G CA -0.466 44.778 45.100 0.240 0.000 0.937 365 G HN 0.361 nan 8.290 nan 0.000 0.693 366 G N -0.595 108.326 108.800 0.202 0.000 2.557 366 G HA2 0.743 4.703 3.960 0.000 0.000 0.302 366 G HA3 0.743 4.703 3.960 0.000 0.000 0.302 366 G C 0.456 175.284 174.900 -0.119 0.000 1.311 366 G CA -0.952 44.185 45.100 0.062 0.000 1.030 366 G HN 0.745 nan 8.290 nan 0.000 0.509 367 L N -0.103 120.914 121.223 -0.344 0.000 2.642 367 L HA 0.511 4.851 4.340 0.000 0.000 0.229 367 L C -1.892 174.808 176.870 -0.283 0.000 1.179 367 L CA -1.101 53.370 54.840 -0.615 0.000 0.834 367 L CB 1.799 43.508 42.059 -0.582 0.000 1.515 367 L HN 0.364 nan 8.230 nan 0.000 0.512 368 P HA 0.518 nan 4.420 nan 0.000 0.303 368 P C -1.675 175.605 177.300 -0.033 0.000 1.213 368 P CA -0.404 62.645 63.100 -0.085 0.000 1.251 368 P CB 2.237 33.915 31.700 -0.036 0.000 1.832 369 G N -1.160 107.641 108.800 0.003 0.000 2.730 369 G HA2 0.662 4.622 3.960 0.000 0.000 0.289 369 G HA3 0.662 4.622 3.960 0.000 0.000 0.289 369 G C -1.440 173.479 174.900 0.032 0.000 1.341 369 G CA -0.844 44.271 45.100 0.025 0.000 0.932 369 G HN 0.512 nan 8.290 nan 0.000 0.481 370 A N -0.224 122.617 122.820 0.035 0.000 2.354 370 A HA 0.699 5.019 4.320 0.000 0.000 0.269 370 A C 0.724 178.329 177.584 0.035 0.000 1.109 370 A CA 0.452 52.509 52.037 0.034 0.000 0.800 370 A CB -0.204 18.815 19.000 0.031 0.000 1.045 370 A HN 2.016 nan 8.150 nan 0.000 0.489 371 S N 0.077 115.797 115.700 0.032 0.000 3.162 371 S HA -0.101 4.369 4.470 0.000 0.000 0.840 371 S C 0.158 174.780 174.600 0.036 0.000 0.985 371 S CA 0.705 58.924 58.200 0.032 0.000 1.295 371 S CB -1.060 62.157 63.200 0.028 0.000 1.006 371 S HN 2.018 nan 8.310 nan 0.000 0.370 372 S N 1.797 117.517 115.700 0.034 0.000 2.130 372 S HA 0.454 4.924 4.470 0.000 0.000 0.165 372 S C -0.256 174.363 174.600 0.032 0.000 1.677 372 S CA -1.004 57.217 58.200 0.034 0.000 1.227 372 S CB 0.649 63.871 63.200 0.037 0.000 1.115 372 S HN 0.656 nan 8.310 nan 0.000 0.452 373 E N 1.761 121.980 120.200 0.032 0.000 2.369 373 E HA 0.214 4.565 4.350 0.000 0.000 0.255 373 E C 0.690 177.307 176.600 0.028 0.000 1.172 373 E CA -0.663 55.754 56.400 0.029 0.000 0.932 373 E CB 0.689 30.406 29.700 0.029 0.000 1.040 373 E HN 0.407 nan 8.360 nan 0.000 0.454 374 K N 1.097 121.512 120.400 0.025 0.000 2.117 374 K HA -0.296 4.024 4.320 0.000 0.000 0.215 374 K C 1.275 177.890 176.600 0.024 0.000 1.053 374 K CA 2.290 58.591 56.287 0.024 0.000 0.935 374 K CB -0.399 32.114 32.500 0.022 0.000 0.719 374 K HN 0.433 nan 8.250 nan 0.000 0.460 375 N N 0.371 119.086 118.700 0.025 0.000 2.521 375 N HA -0.014 4.726 4.740 0.000 0.000 0.188 375 N C -0.311 175.215 175.510 0.026 0.000 1.146 375 N CA 0.313 53.378 53.050 0.025 0.000 0.893 375 N CB 0.228 38.731 38.487 0.027 0.000 0.975 375 N HN 0.185 nan 8.380 nan 0.000 0.451 376 K N -1.616 118.800 120.400 0.026 0.000 3.510 376 K HA -0.180 4.140 4.320 0.000 0.000 0.280 376 K C 0.724 177.337 176.600 0.021 0.000 1.307 376 K CA 0.433 56.733 56.287 0.021 0.000 0.955 376 K CB -1.122 31.384 32.500 0.009 0.000 1.363 376 K HN -0.032 nan 8.250 nan 0.000 0.492 377 K N 2.735 123.160 120.400 0.042 0.000 2.525 377 K HA -0.120 4.200 4.320 0.000 0.000 0.199 377 K C 0.046 176.706 176.600 0.099 0.000 1.047 377 K CA 1.486 57.818 56.287 0.074 0.000 0.930 377 K CB -0.217 32.327 32.500 0.073 0.000 0.763 377 K HN 0.459 nan 8.250 nan 0.000 0.492 378 S N -0.457 115.276 115.700 0.055 0.000 2.549 378 S HA 0.170 4.640 4.470 0.000 0.000 0.279 378 S C -0.551 174.081 174.600 0.053 0.000 1.321 378 S CA -0.580 57.661 58.200 0.068 0.000 1.054 378 S CB 0.431 63.651 63.200 0.033 0.000 0.899 378 S HN 0.197 nan 8.310 nan 0.000 0.497 379 Y N 2.761 123.068 120.300 0.011 0.000 2.317 379 Y HA 0.383 4.933 4.550 0.000 0.000 0.325 379 Y C -2.487 173.424 175.900 0.018 0.000 1.066 379 Y CA -1.908 56.200 58.100 0.012 0.000 1.203 379 Y CB 2.387 40.843 38.460 -0.007 0.000 1.127 379 Y HN 0.603 nan 8.280 nan 0.000 0.451 380 P HA 0.160 nan 4.420 nan 0.000 0.282 380 P C -1.495 175.900 177.300 0.159 0.000 1.262 380 P CA -0.382 62.812 63.100 0.157 0.000 0.773 380 P CB 1.156 32.958 31.700 0.169 0.000 0.879 381 Q N 1.805 121.642 119.800 0.060 0.000 2.347 381 Q HA 0.389 4.729 4.340 0.000 0.000 0.265 381 Q C 0.015 175.951 176.000 -0.106 0.000 1.024 381 Q CA -0.823 54.964 55.803 -0.027 0.000 0.731 381 Q CB 1.621 30.331 28.738 -0.047 0.000 1.245 381 Q HN 0.155 nan 8.270 nan 0.000 0.472 382 V N 1.817 121.625 119.914 -0.177 0.000 3.751 382 V HA 0.400 4.521 4.120 0.000 0.000 0.274 382 V C 0.034 176.012 176.094 -0.193 0.000 0.960 382 V CA -0.405 61.726 62.300 -0.281 0.000 0.960 382 V CB 0.954 32.491 31.823 -0.477 0.000 1.244 382 V HN 0.737 nan 8.190 nan 0.000 0.417 383 K N 0.057 120.344 120.400 -0.188 0.000 2.592 383 K HA 0.386 4.707 4.320 0.000 0.000 0.259 383 K C -2.146 174.345 176.600 -0.181 0.000 0.937 383 K CA -0.662 55.530 56.287 -0.158 0.000 0.874 383 K CB 1.227 33.646 32.500 -0.135 0.000 1.339 383 K HN 0.424 nan 8.250 nan 0.000 0.425 384 I N 3.449 123.926 120.570 -0.154 0.000 2.395 384 I HA 0.284 4.454 4.170 0.000 0.000 0.289 384 I C -0.268 175.708 176.117 -0.235 0.000 1.023 384 I CA -0.245 60.950 61.300 -0.176 0.000 1.350 384 I CB 1.212 39.175 38.000 -0.061 0.000 1.409 384 I HN 0.500 nan 8.210 nan 0.000 0.507 385 C N 5.087 124.107 119.300 -0.467 0.000 2.456 385 C HA 0.433 4.893 4.460 0.000 0.000 0.325 385 C C 0.231 175.038 174.990 -0.306 0.000 1.217 385 C CA -0.613 58.080 59.018 -0.543 0.000 1.687 385 C CB 0.664 27.703 27.740 -1.169 0.000 2.270 385 C HN 0.918 nan 8.230 nan 0.000 0.499 386 N N 1.374 120.030 118.700 -0.074 0.000 2.756 386 N HA -0.225 4.515 4.740 0.000 0.000 0.248 386 N C -0.986 174.602 175.510 0.131 0.000 1.062 386 N CA 1.188 54.273 53.050 0.060 0.000 0.696 386 N CB -1.394 37.186 38.487 0.154 0.000 0.946 386 N HN 0.886 nan 8.380 nan 0.000 0.548 387 Y N -2.033 118.236 120.300 -0.053 0.000 2.527 387 Y HA 0.462 5.013 4.550 0.000 0.000 0.328 387 Y C -1.788 174.089 175.900 -0.039 0.000 1.216 387 Y CA -0.770 57.310 58.100 -0.034 0.000 1.152 387 Y CB 1.255 39.696 38.460 -0.031 0.000 1.342 387 Y HN -0.121 nan 8.280 nan 0.000 0.465 388 V N 5.502 125.073 119.914 -0.572 0.000 2.614 388 V HA 0.830 4.950 4.120 0.000 0.000 0.281 388 V C -0.198 175.579 176.094 -0.528 0.000 1.031 388 V CA 0.294 62.378 62.300 -0.361 0.000 0.899 388 V CB 0.984 32.693 31.823 -0.190 0.000 1.037 388 V HN 1.290 nan 8.190 nan 0.000 0.456 389 G N 5.481 114.039 108.800 -0.404 0.000 2.321 389 G HA2 0.477 4.437 3.960 0.000 0.000 0.296 389 G HA3 0.477 4.437 3.960 0.000 0.000 0.296 389 G C -3.526 171.463 174.900 0.148 0.000 1.287 389 G CA -0.817 44.155 45.100 -0.212 0.000 0.846 389 G HN 0.366 nan 8.290 nan 0.000 0.508 390 P HA 0.412 nan 4.420 nan 0.000 0.264 390 P C -0.209 177.469 177.300 0.630 0.000 1.183 390 P CA 0.973 64.326 63.100 0.422 0.000 0.763 390 P CB 1.087 33.045 31.700 0.431 0.000 0.807 391 A N 2.514 125.595 122.820 0.435 0.000 2.604 391 A HA 0.626 4.946 4.320 0.000 0.000 0.295 391 A C -1.292 176.231 177.584 -0.102 0.000 1.067 391 A CA -0.644 51.549 52.037 0.260 0.000 0.683 391 A CB 1.487 20.591 19.000 0.174 0.000 1.281 391 A HN 0.430 nan 8.150 nan 0.000 0.407 392 K N 1.624 121.967 120.400 -0.095 0.000 2.413 392 K HA 0.663 4.983 4.320 0.000 0.000 0.257 392 K C -1.714 174.896 176.600 0.016 0.000 0.946 392 K CA -0.402 55.789 56.287 -0.160 0.000 0.823 392 K CB 1.677 34.060 32.500 -0.195 0.000 1.109 392 K HN 0.483 nan 8.250 nan 0.000 0.427 393 V N 6.565 126.478 119.914 -0.003 0.000 2.409 393 V HA 0.422 4.542 4.120 0.000 0.000 0.291 393 V C -0.003 176.137 176.094 0.076 0.000 1.020 393 V CA -0.851 61.479 62.300 0.050 0.000 0.848 393 V CB 1.092 32.986 31.823 0.118 0.000 0.990 393 V HN 0.727 nan 8.190 nan 0.000 0.430 394 I N 2.747 123.315 120.570 -0.003 0.000 2.648 394 I HA 0.888 5.058 4.170 0.000 0.000 0.304 394 I C -0.872 175.154 176.117 -0.151 0.000 1.009 394 I CA -0.950 60.287 61.300 -0.104 0.000 1.114 394 I CB 2.253 40.038 38.000 -0.359 0.000 1.293 394 I HN 0.256 nan 8.210 nan 0.000 0.449 395 V N 4.367 124.141 119.914 -0.232 0.000 2.483 395 V HA 0.452 4.572 4.120 0.000 0.000 0.297 395 V C -0.371 175.508 176.094 -0.359 0.000 1.027 395 V CA -0.390 61.636 62.300 -0.456 0.000 0.855 395 V CB 1.305 32.725 31.823 -0.671 0.000 0.995 395 V HN 0.846 nan 8.190 nan 0.000 0.424 396 Q N 4.028 123.609 119.800 -0.365 0.000 2.387 396 Q HA 0.693 5.033 4.340 0.000 0.000 0.273 396 Q C -1.260 174.591 176.000 -0.249 0.000 1.089 396 Q CA -0.891 54.770 55.803 -0.236 0.000 0.824 396 Q CB 3.090 31.738 28.738 -0.150 0.000 1.367 396 Q HN 0.585 nan 8.270 nan 0.000 0.443 397 L N 2.480 123.602 121.223 -0.168 0.000 2.260 397 L HA 0.473 4.814 4.340 0.000 0.000 0.289 397 L C -0.221 176.613 176.870 -0.061 0.000 1.057 397 L CA -0.770 53.975 54.840 -0.159 0.000 0.811 397 L CB 0.658 42.629 42.059 -0.146 0.000 1.184 397 L HN 0.420 nan 8.230 nan 0.000 0.429 398 V N -0.127 119.740 119.914 -0.078 0.000 3.046 398 V HA 0.707 4.827 4.120 0.000 0.000 0.316 398 V C 0.313 176.441 176.094 0.057 0.000 1.104 398 V CA -0.710 61.589 62.300 -0.001 0.000 1.006 398 V CB 1.688 33.479 31.823 -0.053 0.000 1.058 398 V HN 0.754 nan 8.190 nan 0.000 0.440 399 T N -0.416 114.205 114.554 0.112 0.000 2.788 399 T HA 0.303 4.653 4.350 0.000 0.000 0.287 399 T C 0.304 175.034 174.700 0.051 0.000 1.007 399 T CA 0.240 62.428 62.100 0.146 0.000 1.005 399 T CB 0.594 69.535 68.868 0.121 0.000 1.012 399 T HN 0.900 nan 8.240 nan 0.000 0.530 400 N N 0.018 118.753 118.700 0.058 0.000 2.453 400 N HA 0.329 5.069 4.740 0.000 0.000 0.270 400 N C 0.380 175.912 175.510 0.037 0.000 1.195 400 N CA -0.329 52.736 53.050 0.025 0.000 0.902 400 N CB -0.163 38.335 38.487 0.018 0.000 1.186 400 N HN 0.850 nan 8.380 nan 0.000 0.510 401 G N -0.001 108.820 108.800 0.034 0.000 2.568 401 G HA2 0.146 4.106 3.960 0.000 0.000 0.293 401 G HA3 0.146 4.106 3.960 0.000 0.000 0.293 401 G C 0.972 175.874 174.900 0.005 0.000 1.347 401 G CA -0.393 44.728 45.100 0.036 0.000 1.039 401 G HN 0.265 nan 8.290 nan 0.000 0.523 402 K N -0.561 119.843 120.400 0.007 0.000 2.097 402 K HA -0.046 4.274 4.320 0.000 0.000 0.205 402 K C 0.075 176.646 176.600 -0.048 0.000 1.050 402 K CA 0.778 57.059 56.287 -0.010 0.000 0.938 402 K CB -0.440 32.062 32.500 0.004 0.000 0.718 402 K HN 0.306 nan 8.250 nan 0.000 0.442 403 N N 2.018 120.675 118.700 -0.072 0.000 2.501 403 N HA 0.207 4.947 4.740 0.000 0.000 0.245 403 N C -0.706 174.519 175.510 -0.475 0.000 0.974 403 N CA -0.442 52.483 53.050 -0.208 0.000 0.941 403 N CB 0.960 39.364 38.487 -0.139 0.000 1.122 403 N HN -0.016 nan 8.380 nan 0.000 0.507 404 I N 2.316 122.661 120.570 -0.375 0.000 2.845 404 I HA -0.057 4.113 4.170 0.000 0.000 0.296 404 I C 0.555 176.325 176.117 -0.577 0.000 1.216 404 I CA 0.815 61.915 61.300 -0.334 0.000 1.438 404 I CB -0.753 37.135 38.000 -0.186 0.000 1.342 404 I HN 0.619 nan 8.210 nan 0.000 0.577 405 H N 3.584 122.642 119.070 -0.020 0.000 2.990 405 H HA 0.484 5.040 4.556 0.000 0.000 0.336 405 H C -0.674 174.638 175.328 -0.027 0.000 1.306 405 H CA -1.053 54.980 56.048 -0.025 0.000 1.118 405 H CB 1.572 31.314 29.762 -0.033 0.000 1.856 405 H HN 0.412 nan 8.280 nan 0.000 0.538 406 L N 1.476 122.769 121.223 0.117 0.000 2.426 406 L HA 0.138 4.478 4.340 0.000 0.000 0.271 406 L C 0.001 176.886 176.870 0.025 0.000 1.169 406 L CA 0.109 54.977 54.840 0.047 0.000 0.836 406 L CB 0.362 42.432 42.059 0.018 0.000 1.112 406 L HN 0.579 nan 8.230 nan 0.000 0.465 407 H N 1.549 120.580 119.070 -0.065 0.000 2.482 407 H HA 0.263 4.819 4.556 0.000 0.000 0.344 407 H C 0.656 175.919 175.328 -0.108 0.000 1.151 407 H CA 0.225 56.204 56.048 -0.116 0.000 1.300 407 H CB 1.839 31.510 29.762 -0.152 0.000 1.494 407 H HN 0.708 nan 8.280 nan 0.000 0.542 408 A N 3.318 126.019 122.820 -0.198 0.000 2.066 408 A HA -0.042 4.278 4.320 0.000 0.000 0.218 408 A C 0.487 178.161 177.584 0.151 0.000 1.157 408 A CA 0.484 52.496 52.037 -0.043 0.000 0.670 408 A CB -0.750 18.194 19.000 -0.093 0.000 0.804 408 A HN 0.851 nan 8.150 nan 0.000 0.453 409 H N 0.066 119.257 119.070 0.201 0.000 2.757 409 H HA 0.321 4.877 4.556 0.000 0.000 0.370 409 H C -0.113 175.192 175.328 -0.038 0.000 1.172 409 H CA -0.056 56.021 56.048 0.048 0.000 1.426 409 H CB 0.605 30.337 29.762 -0.051 0.000 1.438 409 H HN 0.329 nan 8.280 nan 0.000 0.612 410 S N 1.996 117.720 115.700 0.039 0.000 2.501 410 S HA 0.252 4.722 4.470 0.000 0.000 0.301 410 S C -0.764 173.789 174.600 -0.078 0.000 1.096 410 S CA -0.833 57.355 58.200 -0.020 0.000 1.063 410 S CB 1.763 64.956 63.200 -0.011 0.000 1.042 410 S HN 0.258 nan 8.310 nan 0.000 0.494 411 L N 3.433 124.606 121.223 -0.083 0.000 2.264 411 L HA 0.663 5.004 4.340 0.000 0.000 0.289 411 L C -0.359 176.479 176.870 -0.053 0.000 1.044 411 L CA -0.104 54.671 54.840 -0.108 0.000 0.807 411 L CB 1.006 42.975 42.059 -0.150 0.000 1.192 411 L HN 0.578 nan 8.230 nan 0.000 0.425 412 V N 5.105 124.999 119.914 -0.034 0.000 3.158 412 V HA 1.027 5.148 4.120 0.000 0.000 0.315 412 V C 0.372 176.476 176.094 0.017 0.000 1.148 412 V CA 0.538 62.838 62.300 -0.000 0.000 1.042 412 V CB 1.577 33.405 31.823 0.008 0.000 1.101 412 V HN 1.043 nan 8.190 nan 0.000 0.448 413 G N 2.398 111.212 108.800 0.024 0.000 2.395 413 G HA2 -0.130 3.830 3.960 0.000 0.000 0.201 413 G HA3 -0.130 3.830 3.960 0.000 0.000 0.201 413 G C -0.287 174.622 174.900 0.015 0.000 1.206 413 G CA 0.071 45.185 45.100 0.024 0.000 1.210 413 G HN 0.982 nan 8.290 nan 0.000 0.557 414 K N 1.224 121.632 120.400 0.014 0.000 2.382 414 K HA 0.375 4.695 4.320 0.000 0.000 0.286 414 K C 0.690 177.328 176.600 0.063 0.000 1.062 414 K CA 0.919 57.182 56.287 -0.039 0.000 1.000 414 K CB -0.677 31.812 32.500 -0.018 0.000 0.954 414 K HN 0.843 nan 8.250 nan 0.000 0.470 415 H N 0.046 119.143 119.070 0.046 0.000 3.237 415 H HA -0.190 4.366 4.556 0.000 0.000 0.231 415 H C -0.508 174.851 175.328 0.053 0.000 1.148 415 H CA 0.652 56.731 56.048 0.052 0.000 1.155 415 H CB -1.787 28.018 29.762 0.073 0.000 1.210 415 H HN 0.514 nan 8.280 nan 0.000 0.317 416 C N 0.855 120.230 119.300 0.125 0.000 2.364 416 C HA 0.636 5.096 4.460 0.000 0.000 0.356 416 C C 0.652 175.680 174.990 0.063 0.000 1.201 416 C CA -0.083 58.985 59.018 0.083 0.000 2.227 416 C CB 1.516 29.284 27.740 0.047 0.000 2.387 416 C HN 0.577 nan 8.230 nan 0.000 0.546 417 E N 0.655 120.889 120.200 0.056 0.000 2.422 417 E HA 0.141 4.491 4.350 0.000 0.000 0.289 417 E C -1.364 175.264 176.600 0.047 0.000 0.985 417 E CA -0.387 56.042 56.400 0.048 0.000 0.812 417 E CB 0.950 30.684 29.700 0.057 0.000 1.226 417 E HN 0.777 nan 8.360 nan 0.000 0.419 418 D N 3.095 123.515 120.400 0.034 0.000 2.686 418 D HA -0.217 4.423 4.640 0.000 0.000 0.235 418 D C 0.726 177.045 176.300 0.032 0.000 1.160 418 D CA 1.843 55.861 54.000 0.030 0.000 0.645 418 D CB -1.249 39.569 40.800 0.031 0.000 1.039 418 D HN 1.017 nan 8.370 nan 0.000 0.423 419 G N -1.899 106.913 108.800 0.020 0.000 2.175 419 G HA2 -0.315 3.645 3.960 0.000 0.000 0.265 419 G HA3 -0.315 3.645 3.960 0.000 0.000 0.265 419 G C 0.358 175.255 174.900 -0.006 0.000 0.979 419 G CA 0.579 45.681 45.100 0.004 0.000 0.663 419 G HN 0.617 nan 8.290 nan 0.000 0.533 420 V N -0.150 119.776 119.914 0.020 0.000 2.656 420 V HA 0.593 4.713 4.120 0.000 0.000 0.307 420 V C 0.454 176.559 176.094 0.019 0.000 1.051 420 V CA -0.609 61.695 62.300 0.008 0.000 0.893 420 V CB 1.915 33.782 31.823 0.073 0.000 0.999 420 V HN 0.603 nan 8.190 nan 0.000 0.426 421 C N 4.132 123.420 119.300 -0.021 0.000 2.265 421 C HA 0.706 5.166 4.460 0.000 0.000 0.332 421 C C 0.509 175.543 174.990 0.073 0.000 1.248 421 C CA 0.080 59.126 59.018 0.047 0.000 1.727 421 C CB -0.538 27.212 27.740 0.016 0.000 2.348 421 C HN 0.959 nan 8.230 nan 0.000 0.519 422 T N 6.454 121.068 114.554 0.099 0.000 2.833 422 T HA 0.543 4.894 4.350 0.000 0.000 0.297 422 T C -0.122 174.562 174.700 -0.026 0.000 1.015 422 T CA -0.328 61.805 62.100 0.054 0.000 0.963 422 T CB 0.882 69.786 68.868 0.061 0.000 0.955 422 T HN 0.974 nan 8.240 nan 0.000 0.449 423 V N 1.109 120.979 119.914 -0.073 0.000 3.126 423 V HA 0.984 5.104 4.120 0.000 0.000 0.314 423 V C -0.095 175.879 176.094 -0.200 0.000 1.138 423 V CA -1.099 61.034 62.300 -0.277 0.000 1.034 423 V CB 1.932 33.532 31.823 -0.371 0.000 1.075 423 V HN 0.815 nan 8.190 nan 0.000 0.442 424 T N -0.201 114.215 114.554 -0.229 0.000 2.888 424 T HA 0.828 5.178 4.350 0.000 0.000 0.284 424 T C -0.071 174.541 174.700 -0.145 0.000 1.017 424 T CA -0.090 61.894 62.100 -0.192 0.000 1.022 424 T CB 1.499 70.254 68.868 -0.188 0.000 1.013 424 T HN 1.814 nan 8.240 nan 0.000 0.465 425 A N 2.501 125.262 122.820 -0.097 0.000 2.366 425 A HA 0.706 5.026 4.320 0.000 0.000 0.322 425 A C 1.097 178.673 177.584 -0.014 0.000 1.397 425 A CA -0.410 51.591 52.037 -0.060 0.000 0.984 425 A CB -0.799 18.186 19.000 -0.025 0.000 1.149 425 A HN 1.432 nan 8.150 nan 0.000 0.540 426 G N 3.787 112.566 108.800 -0.034 0.000 2.552 426 G HA2 0.094 4.054 3.960 0.000 0.000 0.228 426 G HA3 0.094 4.054 3.960 0.000 0.000 0.228 426 G C -0.671 174.237 174.900 0.014 0.000 1.150 426 G CA 0.004 45.096 45.100 -0.012 0.000 0.857 426 G HN 0.563 nan 8.290 nan 0.000 0.512 427 P HA -0.074 nan 4.420 nan 0.000 0.222 427 P C 1.094 178.379 177.300 -0.026 0.000 1.147 427 P CA 1.353 64.463 63.100 0.017 0.000 0.790 427 P CB 0.322 32.033 31.700 0.019 0.000 0.780 428 K N -0.977 119.407 120.400 -0.027 0.000 2.225 428 K HA 0.063 4.383 4.320 0.000 0.000 0.204 428 K C 0.775 177.349 176.600 -0.043 0.000 1.047 428 K CA -0.014 56.248 56.287 -0.041 0.000 0.970 428 K CB -0.224 32.255 32.500 -0.036 0.000 0.939 428 K HN -0.044 nan 8.250 nan 0.000 0.472 429 D N 1.408 121.783 120.400 -0.041 0.000 2.338 429 D HA 0.040 4.681 4.640 0.000 0.000 0.255 429 D C 0.287 176.557 176.300 -0.050 0.000 1.237 429 D CA 0.144 54.112 54.000 -0.052 0.000 0.883 429 D CB 0.876 41.639 40.800 -0.062 0.000 1.087 429 D HN -0.022 nan 8.370 nan 0.000 0.485 430 M N 3.204 122.773 119.600 -0.052 0.000 2.419 430 M HA 0.135 4.615 4.480 0.000 0.000 0.252 430 M C -0.284 175.967 176.300 -0.082 0.000 1.143 430 M CA -0.257 55.016 55.300 -0.046 0.000 0.985 430 M CB -0.137 32.448 32.600 -0.026 0.000 1.489 430 M HN 0.025 nan 8.290 nan 0.000 0.484 431 V N 1.689 121.543 119.914 -0.100 0.000 2.333 431 V HA 0.357 4.477 4.120 0.000 0.000 0.274 431 V C 0.041 176.038 176.094 -0.161 0.000 1.028 431 V CA -0.708 61.516 62.300 -0.126 0.000 0.851 431 V CB 1.679 33.431 31.823 -0.117 0.000 1.000 431 V HN 0.011 nan 8.190 nan 0.000 0.456 432 V N 4.128 123.919 119.914 -0.204 0.000 2.472 432 V HA 0.837 4.957 4.120 0.000 0.000 0.290 432 V C 0.735 176.598 176.094 -0.385 0.000 1.037 432 V CA -0.314 61.791 62.300 -0.324 0.000 0.908 432 V CB 1.593 33.178 31.823 -0.397 0.000 0.985 432 V HN 0.878 nan 8.190 nan 0.000 0.454 433 G N 1.757 110.306 108.800 -0.417 0.000 2.473 433 G HA2 0.721 4.681 3.960 0.000 0.000 0.321 433 G HA3 0.721 4.681 3.960 0.000 0.000 0.321 433 G C -1.410 173.244 174.900 -0.411 0.000 1.200 433 G CA -0.408 44.562 45.100 -0.217 0.000 0.963 433 G HN 0.466 nan 8.290 nan 0.000 0.483 434 F N 1.101 121.116 119.950 0.108 0.000 2.710 434 F HA 0.548 5.075 4.527 0.000 0.000 0.345 434 F C 0.809 176.620 175.800 0.018 0.000 1.362 434 F CA -0.726 57.322 58.000 0.080 0.000 1.175 434 F CB 1.077 40.138 39.000 0.102 0.000 1.561 434 F HN 0.657 nan 8.300 nan 0.000 0.593 435 A N 0.708 123.595 122.820 0.111 0.000 2.249 435 A HA 0.315 4.635 4.320 0.000 0.000 0.281 435 A C 0.908 178.505 177.584 0.021 0.000 1.127 435 A CA -0.460 51.562 52.037 -0.025 0.000 0.833 435 A CB 0.046 18.935 19.000 -0.185 0.000 1.140 435 A HN 0.751 nan 8.150 nan 0.000 0.502 436 N N -1.684 117.003 118.700 -0.022 0.000 2.652 436 N HA -0.176 4.564 4.740 0.000 0.000 0.281 436 N C -1.393 174.133 175.510 0.028 0.000 1.084 436 N CA 0.144 53.197 53.050 0.005 0.000 0.775 436 N CB -0.667 37.821 38.487 0.001 0.000 0.923 436 N HN 0.463 nan 8.380 nan 0.000 0.558 437 L N 1.675 122.897 121.223 -0.001 0.000 2.406 437 L HA 0.699 5.039 4.340 0.000 0.000 0.272 437 L C 0.250 177.094 176.870 -0.042 0.000 0.980 437 L CA -0.291 54.534 54.840 -0.025 0.000 0.831 437 L CB 1.695 43.717 42.059 -0.061 0.000 1.253 437 L HN 0.238 nan 8.230 nan 0.000 0.406 438 G N 4.777 113.598 108.800 0.034 0.000 2.519 438 G HA2 0.641 4.601 3.960 0.000 0.000 0.307 438 G HA3 0.641 4.601 3.960 0.000 0.000 0.307 438 G C -1.232 173.712 174.900 0.073 0.000 1.266 438 G CA -0.532 44.681 45.100 0.189 0.000 0.970 438 G HN 0.317 nan 8.290 nan 0.000 0.481 439 I N 1.061 121.706 120.570 0.125 0.000 2.385 439 I HA 0.342 4.512 4.170 0.000 0.000 0.294 439 I C -0.337 175.666 176.117 -0.190 0.000 0.988 439 I CA -1.325 59.852 61.300 -0.205 0.000 1.265 439 I CB 1.301 38.887 38.000 -0.690 0.000 1.388 439 I HN 0.267 nan 8.210 nan 0.000 0.480 440 L N 6.540 127.637 121.223 -0.209 0.000 2.277 440 L HA 0.331 4.671 4.340 0.000 0.000 0.284 440 L C 0.040 176.707 176.870 -0.338 0.000 1.028 440 L CA -0.196 54.541 54.840 -0.172 0.000 0.835 440 L CB 0.183 42.190 42.059 -0.086 0.000 1.215 440 L HN 0.433 nan 8.230 nan 0.000 0.425 441 H N 4.973 123.711 119.070 -0.553 0.000 3.017 441 H HA 0.209 4.765 4.556 0.000 0.000 0.276 441 H C -0.379 174.514 175.328 -0.725 0.000 1.062 441 H CA 0.119 55.612 56.048 -0.925 0.000 1.486 441 H CB 0.696 29.936 29.762 -0.869 0.000 1.507 441 H HN 0.552 nan 8.280 nan 0.000 0.508 442 V N 3.349 123.123 119.914 -0.233 0.000 3.003 442 V HA 0.282 4.402 4.120 0.000 0.000 0.305 442 V C 0.879 177.062 176.094 0.148 0.000 1.078 442 V CA -0.415 61.914 62.300 0.049 0.000 1.083 442 V CB 0.839 32.773 31.823 0.184 0.000 1.039 442 V HN 0.831 nan 8.190 nan 0.000 0.481 443 T N 0.105 114.751 114.554 0.153 0.000 2.882 443 T HA 0.284 4.634 4.350 0.000 0.000 0.287 443 T C 0.840 175.668 174.700 0.213 0.000 1.014 443 T CA 0.134 62.374 62.100 0.232 0.000 1.049 443 T CB 1.171 70.169 68.868 0.217 0.000 1.001 443 T HN 0.917 nan 8.240 nan 0.000 0.525 444 K N 1.023 121.554 120.400 0.219 0.000 2.009 444 K HA -0.144 4.176 4.320 0.000 0.000 0.210 444 K C 2.253 178.929 176.600 0.126 0.000 1.049 444 K CA 1.510 57.898 56.287 0.168 0.000 0.929 444 K CB -0.184 32.403 32.500 0.144 0.000 0.714 444 K HN 0.637 nan 8.250 nan 0.000 0.440 445 K N 0.377 120.844 120.400 0.112 0.000 2.152 445 K HA -0.137 4.183 4.320 0.000 0.000 0.206 445 K C 1.088 177.746 176.600 0.097 0.000 1.048 445 K CA 1.446 57.785 56.287 0.087 0.000 0.933 445 K CB 0.069 32.612 32.500 0.072 0.000 0.721 445 K HN 0.099 nan 8.250 nan 0.000 0.447 446 K N 0.645 121.111 120.400 0.110 0.000 2.570 446 K HA 0.099 4.419 4.320 0.000 0.000 0.210 446 K C 0.965 177.634 176.600 0.116 0.000 1.048 446 K CA -0.216 56.136 56.287 0.110 0.000 1.167 446 K CB 0.843 33.400 32.500 0.094 0.000 0.892 446 K HN -0.098 nan 8.250 nan 0.000 0.480 447 V N 0.431 120.421 119.914 0.127 0.000 2.453 447 V HA -0.206 3.914 4.120 0.000 0.000 0.247 447 V C 1.728 177.880 176.094 0.098 0.000 1.048 447 V CA 1.524 63.886 62.300 0.103 0.000 1.049 447 V CB -0.404 31.473 31.823 0.090 0.000 0.672 447 V HN 0.381 nan 8.190 nan 0.000 0.457 448 F N 2.021 121.966 119.950 -0.008 0.000 2.053 448 F HA -0.176 4.351 4.527 0.000 0.000 0.292 448 F C 2.656 178.447 175.800 -0.015 0.000 1.125 448 F CA 2.164 60.152 58.000 -0.020 0.000 1.193 448 F CB -0.381 38.609 39.000 -0.017 0.000 0.996 448 F HN 0.331 nan 8.300 nan 0.000 0.470 449 E N -0.973 119.338 120.200 0.186 0.000 2.160 449 E HA -0.204 4.146 4.350 0.000 0.000 0.195 449 E C 1.856 178.433 176.600 -0.039 0.000 0.991 449 E CA 1.850 58.284 56.400 0.056 0.000 0.810 449 E CB -0.973 28.815 29.700 0.146 0.000 0.742 449 E HN 0.358 nan 8.360 nan 0.000 0.466 450 T N 1.471 116.020 114.554 -0.008 0.000 2.904 450 T HA -0.021 4.330 4.350 0.000 0.000 0.267 450 T C 1.609 176.274 174.700 -0.059 0.000 1.059 450 T CA 0.727 62.819 62.100 -0.013 0.000 1.137 450 T CB -0.066 68.818 68.868 0.027 0.000 0.879 450 T HN 0.158 nan 8.240 nan 0.000 0.467 451 L N 1.319 122.475 121.223 -0.113 0.000 2.131 451 L HA 0.087 4.428 4.340 0.000 0.000 0.206 451 L C 2.272 179.020 176.870 -0.202 0.000 1.087 451 L CA 1.890 56.637 54.840 -0.155 0.000 0.767 451 L CB -0.779 41.162 42.059 -0.197 0.000 0.917 451 L HN 0.295 nan 8.230 nan 0.000 0.441 452 E N -0.068 119.951 120.200 -0.301 0.000 2.110 452 E HA -0.179 4.171 4.350 0.000 0.000 0.193 452 E C 2.058 178.564 176.600 -0.157 0.000 0.988 452 E CA 1.298 57.519 56.400 -0.298 0.000 0.804 452 E CB 0.049 29.503 29.700 -0.410 0.000 0.745 452 E HN 0.572 nan 8.360 nan 0.000 0.458 453 A N 0.639 123.393 122.820 -0.110 0.000 2.066 453 A HA -0.050 4.271 4.320 0.000 0.000 0.218 453 A C 2.048 179.602 177.584 -0.050 0.000 1.157 453 A CA 0.578 52.578 52.037 -0.062 0.000 0.670 453 A CB -0.166 18.813 19.000 -0.036 0.000 0.804 453 A HN 0.052 nan 8.150 nan 0.000 0.453 454 R N -0.642 119.826 120.500 -0.053 0.000 2.119 454 R HA 0.106 4.446 4.340 0.000 0.000 0.222 454 R C 1.974 178.255 176.300 -0.031 0.000 1.088 454 R CA 1.186 57.268 56.100 -0.030 0.000 0.984 454 R CB -0.553 29.733 30.300 -0.024 0.000 0.884 454 R HN 0.629 nan 8.270 nan 0.000 0.447 455 M N -0.442 119.124 119.600 -0.056 0.000 2.175 455 M HA -0.095 4.385 4.480 0.000 0.000 0.264 455 M C 1.958 178.229 176.300 -0.047 0.000 1.063 455 M CA 1.547 56.817 55.300 -0.050 0.000 1.119 455 M CB -0.433 32.121 32.600 -0.077 0.000 1.377 455 M HN -0.001 nan 8.290 nan 0.000 0.415 456 T N 0.423 114.944 114.554 -0.056 0.000 2.674 456 T HA -0.158 4.192 4.350 0.000 0.000 0.265 456 T C 1.618 176.287 174.700 -0.052 0.000 1.039 456 T CA 1.523 63.592 62.100 -0.051 0.000 1.150 456 T CB -0.273 68.566 68.868 -0.048 0.000 0.864 456 T HN 0.433 nan 8.240 nan 0.000 0.427 457 E N 0.710 120.882 120.200 -0.046 0.000 2.160 457 E HA -0.053 4.297 4.350 0.000 0.000 0.195 457 E C 2.252 178.806 176.600 -0.076 0.000 0.991 457 E CA 0.926 57.292 56.400 -0.056 0.000 0.810 457 E CB -0.130 29.552 29.700 -0.029 0.000 0.742 457 E HN 0.469 nan 8.360 nan 0.000 0.466 458 A N -0.292 122.508 122.820 -0.033 0.000 2.072 458 A HA -0.067 4.253 4.320 0.000 0.000 0.216 458 A C 2.098 179.658 177.584 -0.040 0.000 1.156 458 A CA 0.461 52.498 52.037 0.001 0.000 0.701 458 A CB -0.148 18.889 19.000 0.062 0.000 0.816 458 A HN 0.328 nan 8.150 nan 0.000 0.458 459 C N -0.961 118.303 119.300 -0.061 0.000 2.512 459 C HA 0.211 4.672 4.460 0.000 0.000 0.276 459 C C 2.422 177.355 174.990 -0.095 0.000 1.368 459 C CA 0.231 59.203 59.018 -0.077 0.000 1.755 459 C CB -0.994 26.704 27.740 -0.071 0.000 2.008 459 C HN 0.620 nan 8.230 nan 0.000 0.511 460 I N 0.730 121.236 120.570 -0.106 0.000 2.286 460 I HA -0.106 4.064 4.170 0.000 0.000 0.245 460 I C 2.393 178.402 176.117 -0.179 0.000 1.104 460 I CA 1.173 62.405 61.300 -0.114 0.000 1.397 460 I CB -0.368 37.571 38.000 -0.102 0.000 1.072 460 I HN 0.251 nan 8.210 nan 0.000 0.417 461 R N 0.989 121.315 120.500 -0.290 0.000 2.276 461 R HA 0.145 4.485 4.340 0.000 0.000 0.196 461 R C 1.195 177.231 176.300 -0.439 0.000 0.961 461 R CA 0.753 56.546 56.100 -0.511 0.000 1.024 461 R CB -0.474 29.226 30.300 -1.000 0.000 0.940 461 R HN 0.457 nan 8.270 nan 0.000 0.480 462 G N 1.539 110.207 108.800 -0.220 0.000 2.246 462 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 462 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 462 G C -0.626 174.348 174.900 0.124 0.000 1.055 462 G CA -0.093 44.968 45.100 -0.065 0.000 0.851 462 G HN 0.243 nan 8.290 nan 0.000 0.500 463 Y N 0.686 121.003 120.300 0.029 0.000 2.636 463 Y HA 0.295 4.845 4.550 0.000 0.000 0.341 463 Y C 1.189 177.138 175.900 0.081 0.000 1.169 463 Y CA -1.257 56.910 58.100 0.112 0.000 1.498 463 Y CB -0.569 37.941 38.460 0.083 0.000 1.362 463 Y HN 0.469 nan 8.280 nan 0.000 0.494 464 N N 1.180 120.029 118.700 0.249 0.000 2.727 464 N HA -0.212 4.528 4.740 0.000 0.000 0.249 464 N C -2.389 173.159 175.510 0.063 0.000 1.048 464 N CA 0.312 53.432 53.050 0.118 0.000 0.714 464 N CB -0.782 37.746 38.487 0.068 0.000 0.959 464 N HN 0.363 nan 8.380 nan 0.000 0.544 465 P HA -0.103 nan 4.420 nan 0.000 0.219 465 P C 1.597 178.884 177.300 -0.022 0.000 1.146 465 P CA 1.505 64.600 63.100 -0.010 0.000 0.808 465 P CB -0.009 31.650 31.700 -0.068 0.000 0.779 466 G N -1.027 107.754 108.800 -0.032 0.000 2.453 466 G HA2 -0.116 3.844 3.960 0.000 0.000 0.215 466 G HA3 -0.116 3.844 3.960 0.000 0.000 0.215 466 G C 1.176 176.059 174.900 -0.027 0.000 1.147 466 G CA 0.346 45.422 45.100 -0.040 0.000 0.802 466 G HN 0.154 nan 8.290 nan 0.000 0.535 467 L N -0.005 121.208 121.223 -0.016 0.000 2.131 467 L HA 0.256 4.597 4.340 0.000 0.000 0.206 467 L C 2.561 179.421 176.870 -0.017 0.000 1.087 467 L CA 0.992 55.815 54.840 -0.028 0.000 0.767 467 L CB -0.404 41.636 42.059 -0.031 0.000 0.917 467 L HN 0.137 nan 8.230 nan 0.000 0.441 468 L N -2.459 118.775 121.223 0.017 0.000 2.357 468 L HA 0.078 4.418 4.340 0.000 0.000 0.211 468 L C 2.009 178.957 176.870 0.131 0.000 1.075 468 L CA 0.055 54.930 54.840 0.059 0.000 0.830 468 L CB -0.139 41.942 42.059 0.037 0.000 0.996 468 L HN -0.011 nan 8.230 nan 0.000 0.467 469 V N -1.912 118.056 119.914 0.090 0.000 2.490 469 V HA 0.084 4.204 4.120 0.000 0.000 0.238 469 V C 0.114 176.309 176.094 0.169 0.000 1.056 469 V CA 0.603 62.956 62.300 0.089 0.000 1.075 469 V CB -0.039 31.806 31.823 0.036 0.000 0.746 469 V HN 0.373 nan 8.190 nan 0.000 0.479 470 H N -2.096 116.983 119.070 0.014 0.000 3.112 470 H HA 0.355 4.911 4.556 0.000 0.000 0.347 470 H C 0.746 176.081 175.328 0.012 0.000 1.188 470 H CA -0.117 55.942 56.048 0.019 0.000 1.240 470 H CB 1.658 31.422 29.762 0.003 0.000 1.920 470 H HN -0.071 nan 8.280 nan 0.000 0.535 471 S N 1.525 116.896 115.700 -0.549 0.000 2.372 471 S HA -0.210 4.260 4.470 0.000 0.000 0.227 471 S C 0.685 175.180 174.600 -0.176 0.000 1.044 471 S CA 1.970 59.972 58.200 -0.331 0.000 1.050 471 S CB -0.344 62.645 63.200 -0.352 0.000 0.901 471 S HN 0.796 nan 8.310 nan 0.000 0.447 472 D N 0.151 120.463 120.400 -0.146 0.000 2.690 472 D HA 0.249 4.889 4.640 0.000 0.000 0.236 472 D C 0.361 176.763 176.300 0.171 0.000 1.218 472 D CA -0.045 54.011 54.000 0.094 0.000 0.829 472 D CB 0.089 40.991 40.800 0.170 0.000 1.009 472 D HN 0.179 nan 8.370 nan 0.000 0.482 473 L N -0.748 120.448 121.223 -0.045 0.000 3.086 473 L HA 0.472 4.812 4.340 0.000 0.000 0.274 473 L C 1.857 178.434 176.870 -0.488 0.000 1.184 473 L CA 0.095 54.702 54.840 -0.389 0.000 1.002 473 L CB 0.173 42.130 42.059 -0.169 0.000 1.383 473 L HN 0.166 nan 8.230 nan 0.000 0.582 474 A N -0.463 122.241 122.820 -0.194 0.000 2.178 474 A HA -0.210 4.110 4.320 0.000 0.000 0.218 474 A C 1.773 179.325 177.584 -0.053 0.000 1.157 474 A CA 1.551 53.532 52.037 -0.093 0.000 0.689 474 A CB -0.920 18.072 19.000 -0.012 0.000 0.787 474 A HN 0.645 nan 8.150 nan 0.000 0.465 475 Y N -1.684 118.632 120.300 0.026 0.000 2.571 475 Y HA 0.328 4.878 4.550 0.000 0.000 0.294 475 Y C 0.547 176.461 175.900 0.023 0.000 1.141 475 Y CA -0.208 57.906 58.100 0.023 0.000 1.308 475 Y CB -0.642 37.830 38.460 0.019 0.000 1.002 475 Y HN 0.095 nan 8.280 nan 0.000 0.551 476 L N 3.293 124.372 121.223 -0.241 0.000 2.397 476 L HA 0.242 4.582 4.340 0.000 0.000 0.263 476 L C -0.430 176.412 176.870 -0.047 0.000 1.136 476 L CA -0.205 54.559 54.840 -0.126 0.000 1.019 476 L CB 0.031 41.933 42.059 -0.263 0.000 1.352 476 L HN 0.194 nan 8.230 nan 0.000 0.420 477 Q N 1.557 121.368 119.800 0.018 0.000 2.245 477 Q HA 0.405 4.745 4.340 0.000 0.000 0.256 477 Q C 0.092 176.099 176.000 0.012 0.000 0.942 477 Q CA -0.532 55.295 55.803 0.039 0.000 0.896 477 Q CB 2.197 30.977 28.738 0.070 0.000 1.272 477 Q HN 0.514 nan 8.270 nan 0.000 0.442 478 A N 3.248 126.066 122.820 -0.004 0.000 2.594 478 A HA -0.014 4.306 4.320 0.000 0.000 0.291 478 A C 0.117 177.663 177.584 -0.063 0.000 1.374 478 A CA 0.283 52.264 52.037 -0.093 0.000 1.025 478 A CB -0.284 18.576 19.000 -0.233 0.000 1.072 478 A HN 0.422 nan 8.150 nan 0.000 0.555 479 E N 2.101 122.277 120.200 -0.041 0.000 2.464 479 E HA 0.292 4.642 4.350 0.000 0.000 0.260 479 E C 1.109 177.691 176.600 -0.029 0.000 1.318 479 E CA 0.391 56.779 56.400 -0.019 0.000 1.571 479 E CB -0.022 29.678 29.700 0.001 0.000 1.525 479 E HN 1.153 nan 8.360 nan 0.000 0.449 480 G N 0.845 109.620 108.800 -0.043 0.000 2.168 480 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 480 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 480 G C 0.692 175.565 174.900 -0.045 0.000 0.997 480 G CA 0.449 45.530 45.100 -0.032 0.000 0.708 480 G HN 0.819 nan 8.290 nan 0.000 0.520 481 G N -1.622 107.137 108.800 -0.069 0.000 2.467 481 G HA2 0.449 4.409 3.960 0.000 0.000 0.226 481 G HA3 0.449 4.409 3.960 0.000 0.000 0.226 481 G C 0.674 175.537 174.900 -0.062 0.000 1.162 481 G CA 0.641 45.694 45.100 -0.077 0.000 0.838 481 G HN 1.834 nan 8.290 nan 0.000 0.498 482 G N 0.780 109.540 108.800 -0.067 0.000 2.513 482 G HA2 0.411 4.371 3.960 0.000 0.000 0.290 482 G HA3 0.411 4.371 3.960 0.000 0.000 0.290 482 G C 0.415 175.300 174.900 -0.025 0.000 0.708 482 G CA 0.981 46.060 45.100 -0.034 0.000 2.012 482 G HN 1.137 nan 8.290 nan 0.000 0.493 483 D N -0.912 119.485 120.400 -0.006 0.000 2.922 483 D HA -0.155 4.485 4.640 0.000 0.000 0.252 483 D C 1.269 177.559 176.300 -0.016 0.000 1.070 483 D CA 0.530 54.534 54.000 0.007 0.000 0.813 483 D CB -0.763 40.061 40.800 0.040 0.000 1.046 483 D HN 0.580 nan 8.370 nan 0.000 0.429 484 R N 0.303 120.788 120.500 -0.026 0.000 2.371 484 R HA -0.112 4.228 4.340 0.000 0.000 0.226 484 R C 0.078 176.362 176.300 -0.026 0.000 1.132 484 R CA 1.358 57.436 56.100 -0.036 0.000 1.027 484 R CB 0.221 30.501 30.300 -0.033 0.000 0.848 484 R HN 0.469 nan 8.270 nan 0.000 0.479 485 Q N 0.253 120.046 119.800 -0.012 0.000 2.275 485 Q HA 0.222 4.562 4.340 0.000 0.000 0.266 485 Q C -1.635 174.370 176.000 0.007 0.000 1.002 485 Q CA -0.879 54.920 55.803 -0.005 0.000 0.761 485 Q CB 2.051 30.787 28.738 -0.002 0.000 1.255 485 Q HN 0.013 nan 8.270 nan 0.000 0.446 486 L N 2.487 123.712 121.223 0.004 0.000 2.367 486 L HA 0.186 4.526 4.340 0.000 0.000 0.275 486 L C 1.103 177.987 176.870 0.023 0.000 1.129 486 L CA 0.461 55.312 54.840 0.017 0.000 0.839 486 L CB 0.881 42.942 42.059 0.003 0.000 1.133 486 L HN 0.666 nan 8.230 nan 0.000 0.453 487 T N -1.344 113.234 114.554 0.040 0.000 2.667 487 T HA 0.064 4.414 4.350 0.000 0.000 0.305 487 T C 0.704 175.420 174.700 0.026 0.000 1.022 487 T CA -0.311 61.809 62.100 0.033 0.000 0.995 487 T CB 0.436 69.330 68.868 0.044 0.000 1.026 487 T HN 0.572 nan 8.240 nan 0.000 0.527 488 D N -1.138 119.274 120.400 0.020 0.000 2.323 488 D HA 0.089 4.729 4.640 0.000 0.000 0.209 488 D C 2.041 178.352 176.300 0.018 0.000 0.973 488 D CA 0.150 54.160 54.000 0.016 0.000 0.874 488 D CB 0.034 40.840 40.800 0.011 0.000 0.930 488 D HN 0.326 nan 8.370 nan 0.000 0.521 489 R N 0.768 121.284 120.500 0.027 0.000 2.210 489 R HA 0.061 4.401 4.340 0.000 0.000 0.203 489 R C 1.123 177.452 176.300 0.047 0.000 1.010 489 R CA 0.651 56.770 56.100 0.032 0.000 1.008 489 R CB 0.169 30.489 30.300 0.034 0.000 0.923 489 R HN 0.278 nan 8.270 nan 0.000 0.469 490 E N -0.102 120.135 120.200 0.061 0.000 2.230 490 E HA -0.057 4.293 4.350 0.000 0.000 0.192 490 E C 1.591 178.203 176.600 0.021 0.000 0.987 490 E CA 0.641 57.082 56.400 0.068 0.000 0.841 490 E CB 0.171 29.924 29.700 0.088 0.000 0.783 490 E HN 0.228 nan 8.360 nan 0.000 0.481 491 K N 0.654 121.061 120.400 0.012 0.000 2.296 491 K HA -0.039 4.281 4.320 0.000 0.000 0.200 491 K C 1.683 178.276 176.600 -0.011 0.000 1.048 491 K CA 0.581 56.866 56.287 -0.005 0.000 0.966 491 K CB 0.234 32.734 32.500 -0.000 0.000 0.754 491 K HN 0.010 nan 8.250 nan 0.000 0.466 492 E N 0.681 120.877 120.200 -0.005 0.000 2.230 492 E HA -0.007 4.343 4.350 0.000 0.000 0.192 492 E C 1.905 178.480 176.600 -0.041 0.000 0.987 492 E CA 0.484 56.876 56.400 -0.013 0.000 0.841 492 E CB 0.230 29.928 29.700 -0.004 0.000 0.783 492 E HN 0.224 nan 8.360 nan 0.000 0.481 493 I N 0.537 121.080 120.570 -0.046 0.000 2.333 493 I HA -0.163 4.007 4.170 0.000 0.000 0.246 493 I C 2.192 178.233 176.117 -0.127 0.000 1.106 493 I CA 0.682 61.918 61.300 -0.107 0.000 1.411 493 I CB -0.485 37.494 38.000 -0.035 0.000 1.082 493 I HN 0.045 nan 8.210 nan 0.000 0.420 494 I N 0.681 121.205 120.570 -0.076 0.000 2.252 494 I HA -0.212 3.958 4.170 0.000 0.000 0.245 494 I C 2.627 178.678 176.117 -0.110 0.000 1.102 494 I CA 1.219 62.467 61.300 -0.087 0.000 1.385 494 I CB -0.421 37.535 38.000 -0.073 0.000 1.064 494 I HN 0.036 nan 8.210 nan 0.000 0.414 495 R N 0.004 120.458 120.500 -0.076 0.000 2.120 495 R HA -0.139 4.201 4.340 0.000 0.000 0.234 495 R C 2.198 178.490 176.300 -0.013 0.000 1.123 495 R CA 1.266 57.341 56.100 -0.041 0.000 0.975 495 R CB -0.139 30.172 30.300 0.017 0.000 0.866 495 R HN 0.467 nan 8.270 nan 0.000 0.446 496 Q N -1.391 118.377 119.800 -0.053 0.000 2.212 496 Q HA 0.073 4.413 4.340 0.000 0.000 0.199 496 Q C 1.963 177.910 176.000 -0.087 0.000 0.950 496 Q CA 1.091 56.859 55.803 -0.059 0.000 0.863 496 Q CB 0.181 28.856 28.738 -0.104 0.000 0.944 496 Q HN 0.343 nan 8.270 nan 0.000 0.465 497 A N 1.029 123.769 122.820 -0.133 0.000 1.930 497 A HA 0.028 4.348 4.320 0.000 0.000 0.215 497 A C 2.225 179.732 177.584 -0.130 0.000 1.176 497 A CA 1.249 53.213 52.037 -0.122 0.000 0.632 497 A CB -0.534 18.409 19.000 -0.096 0.000 0.819 497 A HN 0.348 nan 8.150 nan 0.000 0.445 498 A N -0.501 122.223 122.820 -0.159 0.000 1.845 498 A HA -0.050 4.270 4.320 0.000 0.000 0.215 498 A C 2.304 179.827 177.584 -0.101 0.000 1.195 498 A CA 1.791 53.674 52.037 -0.257 0.000 0.616 498 A CB -1.281 17.405 19.000 -0.524 0.000 0.832 498 A HN 0.844 nan 8.150 nan 0.000 0.443 499 V N -0.387 119.606 119.914 0.131 0.000 2.392 499 V HA -0.287 3.834 4.120 0.000 0.000 0.249 499 V C 2.542 178.711 176.094 0.126 0.000 1.059 499 V CA 2.973 65.499 62.300 0.376 0.000 1.051 499 V CB -0.477 31.541 31.823 0.324 0.000 0.658 499 V HN 0.698 nan 8.190 nan 0.000 0.455 500 Q N -0.365 119.452 119.800 0.028 0.000 2.123 500 Q HA -0.141 4.199 4.340 0.000 0.000 0.199 500 Q C 2.215 178.178 176.000 -0.062 0.000 0.966 500 Q CA 1.850 57.643 55.803 -0.018 0.000 0.845 500 Q CB -0.200 28.517 28.738 -0.035 0.000 0.907 500 Q HN 0.761 nan 8.270 nan 0.000 0.439 501 Q N -1.215 118.512 119.800 -0.121 0.000 2.378 501 Q HA -0.030 4.310 4.340 0.000 0.000 0.205 501 Q C 1.409 177.339 176.000 -0.116 0.000 0.954 501 Q CA 1.407 57.092 55.803 -0.197 0.000 0.901 501 Q CB 0.404 28.945 28.738 -0.329 0.000 0.981 501 Q HN 0.524 nan 8.270 nan 0.000 0.483 502 T N -1.594 112.936 114.554 -0.040 0.000 3.067 502 T HA -0.009 4.341 4.350 0.000 0.000 0.257 502 T C 1.523 176.232 174.700 0.015 0.000 1.105 502 T CA 0.359 62.462 62.100 0.004 0.000 1.104 502 T CB -0.041 68.904 68.868 0.128 0.000 0.925 502 T HN 0.304 nan 8.240 nan 0.000 0.498 503 K N 0.988 121.395 120.400 0.011 0.000 2.504 503 K HA 0.081 4.401 4.320 0.000 0.000 0.195 503 K C 0.526 177.125 176.600 -0.001 0.000 1.036 503 K CA 0.670 56.962 56.287 0.008 0.000 0.984 503 K CB 0.277 32.780 32.500 0.005 0.000 0.788 503 K HN 0.129 nan 8.250 nan 0.000 0.488 504 E N 1.097 121.288 120.200 -0.015 0.000 3.544 504 E HA 0.180 4.530 4.350 0.000 0.000 0.264 504 E C -1.658 174.924 176.600 -0.029 0.000 1.225 504 E CA 0.030 56.423 56.400 -0.012 0.000 1.045 504 E CB 0.945 30.645 29.700 -0.001 0.000 1.338 504 E HN 0.286 nan 8.360 nan 0.000 0.395 505 M N 1.592 121.162 119.600 -0.050 0.000 2.085 505 M HA 0.264 4.744 4.480 0.000 0.000 0.309 505 M C -0.815 175.443 176.300 -0.070 0.000 0.947 505 M CA -0.628 54.609 55.300 -0.105 0.000 0.918 505 M CB 1.115 33.584 32.600 -0.219 0.000 1.504 505 M HN -0.124 nan 8.290 nan 0.000 0.420 506 D N 4.853 125.247 120.400 -0.010 0.000 2.348 506 D HA 0.068 4.708 4.640 0.000 0.000 0.259 506 D C 0.643 177.001 176.300 0.097 0.000 1.296 506 D CA 0.012 54.047 54.000 0.059 0.000 0.931 506 D CB 0.689 41.548 40.800 0.098 0.000 1.067 506 D HN 0.613 nan 8.370 nan 0.000 0.503 507 L N 2.765 124.035 121.223 0.079 0.000 2.551 507 L HA -0.035 4.305 4.340 0.000 0.000 0.228 507 L C 2.131 179.129 176.870 0.214 0.000 1.153 507 L CA 0.852 55.764 54.840 0.120 0.000 0.851 507 L CB -0.195 41.970 42.059 0.178 0.000 0.959 507 L HN 0.259 nan 8.230 nan 0.000 0.451 508 S N -1.808 113.981 115.700 0.149 0.000 2.556 508 S HA 0.279 4.749 4.470 0.000 0.000 0.216 508 S C 0.307 174.922 174.600 0.025 0.000 0.970 508 S CA -0.098 58.127 58.200 0.042 0.000 0.912 508 S CB 0.443 63.675 63.200 0.054 0.000 0.790 508 S HN 0.034 nan 8.310 nan 0.000 0.504 509 V N 0.647 120.647 119.914 0.142 0.000 2.971 509 V HA 0.695 4.815 4.120 0.000 0.000 0.309 509 V C -0.714 175.420 176.094 0.066 0.000 1.130 509 V CA -0.679 61.682 62.300 0.102 0.000 0.964 509 V CB 2.033 33.909 31.823 0.088 0.000 1.029 509 V HN -0.046 nan 8.190 nan 0.000 0.427 510 V N 3.687 123.585 119.914 -0.026 0.000 3.178 510 V HA 0.696 4.816 4.120 0.000 0.000 0.302 510 V C -1.316 174.671 176.094 -0.178 0.000 1.262 510 V CA -0.668 61.512 62.300 -0.200 0.000 1.030 510 V CB 2.929 34.493 31.823 -0.431 0.000 1.074 510 V HN 0.972 nan 8.190 nan 0.000 0.438 511 R N 3.512 123.902 120.500 -0.182 0.000 2.750 511 R HA 0.714 5.055 4.340 0.000 0.000 0.281 511 R C -1.475 174.692 176.300 -0.222 0.000 0.972 511 R CA -0.824 55.173 56.100 -0.173 0.000 0.912 511 R CB 2.119 32.344 30.300 -0.125 0.000 1.187 511 R HN 0.519 nan 8.270 nan 0.000 0.464 512 L N 2.267 123.335 121.223 -0.257 0.000 2.375 512 L HA 0.544 4.884 4.340 0.000 0.000 0.271 512 L C -0.022 176.592 176.870 -0.426 0.000 1.107 512 L CA -0.391 54.194 54.840 -0.424 0.000 0.806 512 L CB 1.018 42.775 42.059 -0.503 0.000 1.146 512 L HN 0.520 nan 8.230 nan 0.000 0.447 513 M N 3.216 122.476 119.600 -0.567 0.000 2.122 513 M HA 0.443 4.924 4.480 0.000 0.000 0.269 513 M C -1.715 174.290 176.300 -0.492 0.000 0.954 513 M CA -0.317 54.751 55.300 -0.387 0.000 0.998 513 M CB 1.083 33.553 32.600 -0.216 0.000 1.755 513 M HN 0.252 nan 8.290 nan 0.000 0.459 514 F N 2.190 122.046 119.950 -0.157 0.000 2.396 514 F HA 0.550 5.077 4.527 0.000 0.000 0.343 514 F C 0.414 176.106 175.800 -0.179 0.000 1.104 514 F CA -0.305 57.599 58.000 -0.160 0.000 1.161 514 F CB 1.563 40.501 39.000 -0.103 0.000 1.146 514 F HN 0.367 nan 8.300 nan 0.000 0.522 515 T N 2.544 117.049 114.554 -0.082 0.000 2.840 515 T HA 0.682 5.032 4.350 0.000 0.000 0.287 515 T C -0.437 174.017 174.700 -0.410 0.000 0.991 515 T CA -0.678 61.245 62.100 -0.294 0.000 0.964 515 T CB 1.334 69.961 68.868 -0.402 0.000 0.954 515 T HN 0.736 nan 8.240 nan 0.000 0.438 516 A N 3.050 125.619 122.820 -0.417 0.000 2.306 516 A HA 0.856 5.176 4.320 0.000 0.000 0.314 516 A C -1.077 176.193 177.584 -0.524 0.000 1.164 516 A CA -0.499 51.334 52.037 -0.340 0.000 0.822 516 A CB 0.301 19.183 19.000 -0.198 0.000 1.130 516 A HN 0.703 nan 8.150 nan 0.000 0.496 517 F N 1.674 121.615 119.950 -0.015 0.000 2.507 517 F HA 0.483 5.010 4.527 0.000 0.000 0.328 517 F C -0.050 175.823 175.800 0.122 0.000 1.136 517 F CA -0.386 57.645 58.000 0.053 0.000 0.930 517 F CB 1.672 40.741 39.000 0.115 0.000 1.166 517 F HN 0.378 nan 8.300 nan 0.000 0.436 518 L N 5.202 126.538 121.223 0.188 0.000 2.360 518 L HA 0.528 4.868 4.340 0.000 0.000 0.271 518 L C -2.185 174.754 176.870 0.115 0.000 1.057 518 L CA -2.212 52.680 54.840 0.086 0.000 0.803 518 L CB 1.628 43.509 42.059 -0.297 0.000 1.207 518 L HN 0.306 nan 8.230 nan 0.000 0.445 519 P HA 0.021 nan 4.420 nan 0.000 0.271 519 P C -1.237 175.976 177.300 -0.145 0.000 1.233 519 P CA -0.286 62.579 63.100 -0.390 0.000 0.764 519 P CB 0.624 32.001 31.700 -0.538 0.000 0.825 520 D N 2.491 122.816 120.400 -0.125 0.000 2.277 520 D HA -0.046 4.594 4.640 0.000 0.000 0.279 520 D C 1.604 177.868 176.300 -0.059 0.000 1.197 520 D CA -0.155 53.814 54.000 -0.052 0.000 1.037 520 D CB -0.798 39.987 40.800 -0.025 0.000 1.128 520 D HN 0.278 nan 8.370 nan 0.000 0.531 521 S N -1.124 114.555 115.700 -0.035 0.000 2.348 521 S HA -0.244 4.226 4.470 0.000 0.000 0.221 521 S C 2.079 176.652 174.600 -0.044 0.000 1.033 521 S CA 2.481 60.663 58.200 -0.030 0.000 1.010 521 S CB -1.798 61.392 63.200 -0.016 0.000 0.891 521 S HN 0.774 nan 8.310 nan 0.000 0.442 522 T N -1.766 112.760 114.554 -0.047 0.000 2.881 522 T HA 0.295 4.645 4.350 0.000 0.000 0.270 522 T C 1.732 176.387 174.700 -0.076 0.000 1.068 522 T CA 1.715 63.786 62.100 -0.048 0.000 1.131 522 T CB -0.796 68.050 68.868 -0.036 0.000 0.871 522 T HN 1.454 nan 8.240 nan 0.000 0.479 523 G N 0.070 108.792 108.800 -0.129 0.000 2.211 523 G HA2 -0.164 3.796 3.960 0.000 0.000 0.201 523 G HA3 -0.164 3.796 3.960 0.000 0.000 0.201 523 G C 0.208 174.893 174.900 -0.358 0.000 0.997 523 G CA -0.008 44.961 45.100 -0.218 0.000 0.652 523 G HN 0.730 nan 8.290 nan 0.000 0.500 524 S N 1.311 116.886 115.700 -0.209 0.000 2.481 524 S HA 0.512 4.982 4.470 0.000 0.000 0.276 524 S C 0.093 174.599 174.600 -0.156 0.000 1.247 524 S CA -0.278 57.848 58.200 -0.123 0.000 1.053 524 S CB 0.156 63.338 63.200 -0.030 0.000 0.925 524 S HN 0.288 nan 8.310 nan 0.000 0.491 525 F N 2.770 122.732 119.950 0.019 0.000 2.613 525 F HA 0.153 4.680 4.527 0.000 0.000 0.341 525 F C 1.877 177.673 175.800 -0.007 0.000 1.288 525 F CA -0.460 57.569 58.000 0.048 0.000 1.103 525 F CB -0.714 38.338 39.000 0.086 0.000 1.423 525 F HN 0.661 nan 8.300 nan 0.000 0.651 526 T N -1.524 113.104 114.554 0.124 0.000 3.043 526 T HA 0.182 4.532 4.350 0.000 0.000 0.272 526 T C 0.669 175.492 174.700 0.204 0.000 0.990 526 T CA -0.515 61.633 62.100 0.080 0.000 0.897 526 T CB 0.032 68.915 68.868 0.025 0.000 1.111 526 T HN 0.314 nan 8.240 nan 0.000 0.529 527 R N 2.304 122.938 120.500 0.223 0.000 2.272 527 R HA 0.375 4.716 4.340 0.000 0.000 0.334 527 R C -0.083 176.357 176.300 0.233 0.000 1.117 527 R CA -0.372 55.831 56.100 0.172 0.000 0.966 527 R CB 0.652 30.996 30.300 0.073 0.000 1.049 527 R HN 0.279 nan 8.270 nan 0.000 0.477 528 R N 3.980 124.617 120.500 0.228 0.000 2.265 528 R HA 0.268 4.608 4.340 0.000 0.000 0.314 528 R C -0.360 175.901 176.300 -0.066 0.000 1.053 528 R CA -0.321 55.808 56.100 0.049 0.000 0.931 528 R CB 0.614 31.006 30.300 0.154 0.000 1.024 528 R HN 0.459 nan 8.270 nan 0.000 0.457 529 L N 2.166 123.285 121.223 -0.174 0.000 2.387 529 L HA 0.307 4.647 4.340 0.000 0.000 0.266 529 L C 0.522 177.328 176.870 -0.105 0.000 1.059 529 L CA -0.914 53.858 54.840 -0.113 0.000 0.801 529 L CB 1.146 43.130 42.059 -0.125 0.000 1.223 529 L HN 0.515 nan 8.230 nan 0.000 0.456 530 E N 3.304 123.476 120.200 -0.047 0.000 2.383 530 E HA 0.060 4.410 4.350 0.000 0.000 0.257 530 E C -2.120 174.451 176.600 -0.047 0.000 1.079 530 E CA -1.248 55.130 56.400 -0.037 0.000 0.934 530 E CB 0.363 30.058 29.700 -0.009 0.000 0.978 530 E HN 0.222 nan 8.360 nan 0.000 0.462 531 P HA 0.006 nan 4.420 nan 0.000 0.268 531 P C -0.406 176.885 177.300 -0.015 0.000 1.205 531 P CA -0.102 62.961 63.100 -0.062 0.000 0.771 531 P CB 1.068 32.718 31.700 -0.084 0.000 0.858 532 V N 4.775 124.707 119.914 0.029 0.000 2.487 532 V HA 0.341 4.461 4.120 0.000 0.000 0.298 532 V C -0.012 176.136 176.094 0.091 0.000 1.028 532 V CA -0.843 61.489 62.300 0.054 0.000 0.860 532 V CB 1.715 33.576 31.823 0.064 0.000 0.991 532 V HN 0.459 nan 8.190 nan 0.000 0.427 533 V N 4.550 124.485 119.914 0.035 0.000 2.904 533 V HA 0.847 4.967 4.120 0.000 0.000 0.305 533 V C 0.369 176.490 176.094 0.045 0.000 1.067 533 V CA 0.231 62.537 62.300 0.009 0.000 1.044 533 V CB 1.370 33.169 31.823 -0.039 0.000 1.050 533 V HN 1.124 nan 8.190 nan 0.000 0.475 534 S N 1.115 116.827 115.700 0.021 0.000 2.745 534 S HA 0.473 4.943 4.470 0.000 0.000 0.292 534 S C -0.176 174.417 174.600 -0.011 0.000 1.133 534 S CA -0.740 57.484 58.200 0.041 0.000 0.998 534 S CB 1.165 64.403 63.200 0.062 0.000 1.087 534 S HN 0.834 nan 8.310 nan 0.000 0.551 535 D N 0.920 121.319 120.400 -0.003 0.000 2.243 535 D HA 0.416 5.056 4.640 0.000 0.000 0.237 535 D C 0.381 176.636 176.300 -0.076 0.000 1.364 535 D CA 0.474 54.462 54.000 -0.020 0.000 0.927 535 D CB -0.001 40.800 40.800 0.002 0.000 1.216 535 D HN 0.857 nan 8.370 nan 0.000 0.517 536 A N -0.115 122.631 122.820 -0.124 0.000 2.295 536 A HA 0.630 4.951 4.320 0.000 0.000 0.318 536 A C -0.227 177.143 177.584 -0.358 0.000 1.134 536 A CA -0.499 51.365 52.037 -0.288 0.000 0.827 536 A CB 0.544 19.283 19.000 -0.435 0.000 1.136 536 A HN 0.435 nan 8.150 nan 0.000 0.493 537 I N 1.387 121.746 120.570 -0.351 0.000 2.418 537 I HA 0.275 4.445 4.170 0.000 0.000 0.287 537 I C -1.500 174.550 176.117 -0.112 0.000 1.008 537 I CA -0.323 60.890 61.300 -0.144 0.000 1.104 537 I CB 1.474 39.487 38.000 0.021 0.000 1.264 537 I HN 0.593 nan 8.210 nan 0.000 0.438 538 Y N 3.658 124.054 120.300 0.159 0.000 2.335 538 Y HA 0.207 4.757 4.550 0.000 0.000 0.339 538 Y C 0.557 176.413 175.900 -0.073 0.000 0.987 538 Y CA -0.819 57.305 58.100 0.040 0.000 1.140 538 Y CB 0.509 38.978 38.460 0.014 0.000 1.173 538 Y HN 0.484 nan 8.280 nan 0.000 0.486 539 D N 1.551 121.696 120.400 -0.425 0.000 2.583 539 D HA -0.111 4.529 4.640 0.000 0.000 0.232 539 D C 1.071 177.240 176.300 -0.219 0.000 1.128 539 D CA 0.677 54.159 54.000 -0.863 0.000 0.859 539 D CB 1.001 41.069 40.800 -1.219 0.000 1.169 539 D HN 0.629 nan 8.370 nan 0.000 0.481 540 S N 3.223 118.867 115.700 -0.093 0.000 2.527 540 S HA -0.038 4.432 4.470 0.000 0.000 0.222 540 S C 1.393 175.970 174.600 -0.039 0.000 0.985 540 S CA 0.118 58.308 58.200 -0.018 0.000 0.921 540 S CB 0.064 63.278 63.200 0.024 0.000 0.772 540 S HN 0.517 nan 8.310 nan 0.000 0.529 541 K N 1.490 121.849 120.400 -0.069 0.000 2.476 541 K HA 0.386 4.706 4.320 0.000 0.000 0.196 541 K C 0.162 176.746 176.600 -0.026 0.000 1.025 541 K CA -0.054 56.211 56.287 -0.036 0.000 1.138 541 K CB 0.012 32.499 32.500 -0.022 0.000 0.860 541 K HN 0.504 nan 8.250 nan 0.000 0.515 542 A N 1.376 124.171 122.820 -0.041 0.000 2.331 542 A HA 0.316 4.637 4.320 0.000 0.000 0.283 542 A C -2.046 175.528 177.584 -0.016 0.000 1.142 542 A CA -1.392 50.631 52.037 -0.023 0.000 0.812 542 A CB 0.618 19.597 19.000 -0.035 0.000 1.074 542 A HN 0.011 nan 8.150 nan 0.000 0.497 543 P HA -0.089 nan 4.420 nan 0.000 0.223 543 P C 0.378 177.666 177.300 -0.019 0.000 1.151 543 P CA 0.997 64.089 63.100 -0.012 0.000 0.787 543 P CB 0.089 31.779 31.700 -0.017 0.000 0.788 544 N N -0.595 118.088 118.700 -0.028 0.000 2.455 544 N HA 0.316 5.057 4.740 0.000 0.000 0.258 544 N C 0.438 175.904 175.510 -0.072 0.000 1.158 544 N CA -0.159 52.864 53.050 -0.046 0.000 0.893 544 N CB 0.148 38.607 38.487 -0.047 0.000 1.173 544 N HN 0.014 nan 8.380 nan 0.000 0.503 545 A N -0.771 122.019 122.820 -0.051 0.000 2.374 545 A HA 0.101 4.421 4.320 0.000 0.000 0.212 545 A C 0.273 177.852 177.584 -0.010 0.000 1.747 545 A CA -0.279 51.725 52.037 -0.055 0.000 1.235 545 A CB -0.844 18.121 19.000 -0.057 0.000 0.997 545 A HN 0.303 nan 8.150 nan 0.000 0.456 546 S N 0.944 116.644 115.700 -0.001 0.000 2.592 546 S HA 0.377 4.847 4.470 0.000 0.000 0.271 546 S C 0.161 174.775 174.600 0.022 0.000 1.326 546 S CA 0.058 58.270 58.200 0.018 0.000 1.024 546 S CB 0.106 63.324 63.200 0.029 0.000 0.921 546 S HN 0.724 nan 8.310 nan 0.000 0.527 547 N N 2.269 120.989 118.700 0.034 0.000 2.381 547 N HA 0.016 4.756 4.740 0.000 0.000 0.288 547 N C -0.430 175.094 175.510 0.023 0.000 1.346 547 N CA 0.064 53.134 53.050 0.032 0.000 0.970 547 N CB -0.739 37.772 38.487 0.040 0.000 1.351 547 N HN 0.638 nan 8.380 nan 0.000 0.488 548 L N 1.169 122.400 121.223 0.012 0.000 2.700 548 L HA -0.045 4.295 4.340 0.000 0.000 0.272 548 L C 0.883 177.757 176.870 0.006 0.000 1.176 548 L CA 0.591 55.436 54.840 0.007 0.000 0.961 548 L CB -0.086 41.970 42.059 -0.005 0.000 1.249 548 L HN 0.672 nan 8.230 nan 0.000 0.487 549 K N 4.117 124.525 120.400 0.012 0.000 2.469 549 K HA 0.526 4.846 4.320 0.000 0.000 0.254 549 K C -1.012 175.592 176.600 0.007 0.000 0.939 549 K CA -0.779 55.513 56.287 0.007 0.000 0.812 549 K CB 1.724 34.233 32.500 0.014 0.000 1.301 549 K HN 0.364 nan 8.250 nan 0.000 0.433 550 I N 4.784 125.352 120.570 -0.003 0.000 2.282 550 I HA 0.067 4.238 4.170 0.000 0.000 0.290 550 I C 1.136 177.263 176.117 0.016 0.000 1.090 550 I CA -0.385 60.915 61.300 -0.001 0.000 1.231 550 I CB 1.308 39.296 38.000 -0.020 0.000 1.434 550 I HN 0.505 nan 8.210 nan 0.000 0.487 551 V N 5.285 125.215 119.914 0.027 0.000 2.343 551 V HA -0.123 3.997 4.120 0.000 0.000 0.247 551 V C 1.022 177.136 176.094 0.033 0.000 1.051 551 V CA 1.567 63.883 62.300 0.026 0.000 1.036 551 V CB -0.472 31.366 31.823 0.025 0.000 0.654 551 V HN 0.833 nan 8.190 nan 0.000 0.451 552 R N -1.489 119.040 120.500 0.048 0.000 2.690 552 R HA 0.581 4.921 4.340 0.000 0.000 0.269 552 R C -1.838 174.511 176.300 0.082 0.000 1.037 552 R CA -0.493 55.640 56.100 0.055 0.000 0.877 552 R CB 1.353 31.683 30.300 0.049 0.000 1.255 552 R HN 0.144 nan 8.270 nan 0.000 0.467 553 M N 2.722 122.374 119.600 0.087 0.000 2.271 553 M HA 0.216 4.696 4.480 0.000 0.000 0.285 553 M C -0.375 175.986 176.300 0.101 0.000 1.059 553 M CA -0.763 54.613 55.300 0.126 0.000 0.940 553 M CB 2.243 34.933 32.600 0.151 0.000 1.636 553 M HN 0.849 nan 8.290 nan 0.000 0.460 554 D N 0.966 121.435 120.400 0.115 0.000 2.218 554 D HA -0.119 4.521 4.640 0.000 0.000 0.204 554 D C 0.404 176.729 176.300 0.043 0.000 0.976 554 D CA 1.291 55.328 54.000 0.062 0.000 0.853 554 D CB 0.205 41.031 40.800 0.043 0.000 0.939 554 D HN 0.307 nan 8.370 nan 0.000 0.481 555 R N -0.709 119.834 120.500 0.072 0.000 2.538 555 R HA 0.442 4.782 4.340 0.000 0.000 0.292 555 R C -0.508 175.809 176.300 0.029 0.000 1.008 555 R CA -0.129 55.993 56.100 0.037 0.000 0.896 555 R CB 1.626 31.955 30.300 0.049 0.000 1.187 555 R HN 0.004 nan 8.270 nan 0.000 0.440 556 T N 0.405 114.894 114.554 -0.109 0.000 3.266 556 T HA 0.710 5.060 4.350 0.000 0.000 0.278 556 T C -0.033 174.204 174.700 -0.771 0.000 1.010 556 T CA 0.097 62.041 62.100 -0.260 0.000 0.909 556 T CB 0.381 69.169 68.868 -0.134 0.000 1.122 556 T HN 0.484 nan 8.240 nan 0.000 0.536 557 A N -0.316 122.002 122.820 -0.837 0.000 2.609 557 A HA 0.993 5.313 4.320 0.000 0.000 0.291 557 A C -0.308 176.933 177.584 -0.572 0.000 1.096 557 A CA -0.576 50.924 52.037 -0.895 0.000 0.684 557 A CB 1.441 20.315 19.000 -0.210 0.000 1.282 557 A HN 0.963 nan 8.150 nan 0.000 0.412 558 G N -1.118 107.399 108.800 -0.471 0.000 2.616 558 G HA2 0.537 4.497 3.960 0.000 0.000 0.294 558 G HA3 0.537 4.497 3.960 0.000 0.000 0.294 558 G C -0.678 173.702 174.900 -0.867 0.000 1.489 558 G CA 0.106 44.998 45.100 -0.348 0.000 0.836 558 G HN 1.701 nan 8.290 nan 0.000 0.527 559 C N 1.404 120.233 119.300 -0.784 0.000 2.689 559 C HA 0.358 4.819 4.460 0.000 0.000 0.409 559 C C 2.395 177.368 174.990 -0.028 0.000 1.293 559 C CA 0.241 58.923 59.018 -0.560 0.000 2.136 559 C CB 0.187 27.853 27.740 -0.124 0.000 2.719 559 C HN 1.241 nan 8.230 nan 0.000 0.644 560 V N 2.946 122.865 119.914 0.008 0.000 2.913 560 V HA -0.059 4.061 4.120 0.000 0.000 0.260 560 V C 1.945 178.045 176.094 0.010 0.000 1.098 560 V CA 2.283 64.590 62.300 0.011 0.000 1.121 560 V CB -1.889 29.927 31.823 -0.010 0.000 0.714 560 V HN 1.040 nan 8.190 nan 0.000 0.487 561 T N -2.400 112.173 114.554 0.032 0.000 3.055 561 T HA 0.346 4.696 4.350 0.000 0.000 0.265 561 T C 1.402 176.134 174.700 0.053 0.000 1.111 561 T CA 0.792 62.910 62.100 0.031 0.000 1.118 561 T CB -0.646 68.242 68.868 0.032 0.000 0.909 561 T HN 1.565 nan 8.240 nan 0.000 0.501 562 G N 0.761 109.615 108.800 0.090 0.000 2.682 562 G HA2 0.182 4.142 3.960 0.000 0.000 0.256 562 G HA3 0.182 4.142 3.960 0.000 0.000 0.256 562 G C 0.878 175.806 174.900 0.047 0.000 1.333 562 G CA 0.339 45.495 45.100 0.093 0.000 0.904 562 G HN 1.688 nan 8.290 nan 0.000 0.569 563 G N -1.997 106.822 108.800 0.031 0.000 2.241 563 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 563 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 563 G C 0.370 175.272 174.900 0.004 0.000 0.998 563 G CA 1.275 46.391 45.100 0.027 0.000 0.621 563 G HN 1.410 nan 8.290 nan 0.000 0.519 564 E N 1.220 121.417 120.200 -0.005 0.000 2.442 564 E HA 0.302 4.652 4.350 0.000 0.000 0.262 564 E C 0.300 176.849 176.600 -0.084 0.000 1.004 564 E CA 0.296 56.685 56.400 -0.017 0.000 0.928 564 E CB 0.698 30.402 29.700 0.007 0.000 0.937 564 E HN 0.527 nan 8.360 nan 0.000 0.446 565 E N 2.502 122.662 120.200 -0.067 0.000 2.200 565 E HA 0.260 4.610 4.350 0.000 0.000 0.283 565 E C -1.146 175.374 176.600 -0.134 0.000 1.015 565 E CA -0.605 55.726 56.400 -0.115 0.000 0.819 565 E CB 0.596 30.296 29.700 0.001 0.000 1.081 565 E HN 0.237 nan 8.360 nan 0.000 0.397 566 I N 4.283 124.630 120.570 -0.371 0.000 2.509 566 I HA 0.225 4.395 4.170 0.000 0.000 0.293 566 I C -1.208 174.887 176.117 -0.036 0.000 1.020 566 I CA -0.563 60.591 61.300 -0.242 0.000 1.088 566 I CB 1.274 38.988 38.000 -0.476 0.000 1.267 566 I HN 0.478 nan 8.210 nan 0.000 0.430 567 Y N 6.097 126.378 120.300 -0.032 0.000 2.328 567 Y HA 0.670 5.220 4.550 0.000 0.000 0.337 567 Y C -0.281 175.680 175.900 0.102 0.000 1.008 567 Y CA -0.579 57.545 58.100 0.039 0.000 1.129 567 Y CB 1.477 39.946 38.460 0.016 0.000 1.185 567 Y HN 0.401 nan 8.280 nan 0.000 0.476 568 L N 5.428 126.779 121.223 0.212 0.000 2.438 568 L HA 0.618 4.958 4.340 0.000 0.000 0.270 568 L C -1.716 175.229 176.870 0.125 0.000 0.972 568 L CA -0.609 54.339 54.840 0.181 0.000 0.831 568 L CB 1.275 43.459 42.059 0.209 0.000 1.273 568 L HN 0.555 nan 8.230 nan 0.000 0.405 569 L N 4.279 125.575 121.223 0.121 0.000 2.416 569 L HA 0.757 5.097 4.340 0.000 0.000 0.262 569 L C -0.069 176.861 176.870 0.099 0.000 1.093 569 L CA -0.550 54.364 54.840 0.123 0.000 0.801 569 L CB 1.602 43.728 42.059 0.111 0.000 1.191 569 L HN 0.912 nan 8.230 nan 0.000 0.459 570 C N -1.940 117.439 119.300 0.132 0.000 3.253 570 C HA 0.495 4.955 4.460 0.000 0.000 0.362 570 C C -1.256 173.844 174.990 0.183 0.000 1.487 570 C CA -1.189 57.896 59.018 0.112 0.000 1.179 570 C CB 1.103 28.888 27.740 0.075 0.000 1.660 570 C HN 0.779 nan 8.230 nan 0.000 0.438 571 D N 0.895 121.384 120.400 0.148 0.000 2.294 571 D HA 0.446 5.086 4.640 0.000 0.000 0.250 571 D C -0.282 176.184 176.300 0.277 0.000 1.058 571 D CA -0.141 53.976 54.000 0.194 0.000 0.950 571 D CB 0.585 41.442 40.800 0.095 0.000 1.158 571 D HN 0.649 nan 8.370 nan 0.000 0.453 572 K N 0.958 121.609 120.400 0.419 0.000 2.539 572 K HA -0.028 4.292 4.320 0.000 0.000 0.271 572 K C -0.854 175.779 176.600 0.055 0.000 1.004 572 K CA 0.490 56.904 56.287 0.212 0.000 1.117 572 K CB -0.458 32.157 32.500 0.193 0.000 0.815 572 K HN 0.403 nan 8.250 nan 0.000 0.481 573 V N 0.475 120.364 119.914 -0.042 0.000 3.216 573 V HA 0.459 4.579 4.120 0.000 0.000 0.302 573 V C -0.998 175.060 176.094 -0.061 0.000 1.286 573 V CA -1.213 61.071 62.300 -0.028 0.000 1.048 573 V CB 2.002 33.822 31.823 -0.005 0.000 1.081 573 V HN 0.573 nan 8.190 nan 0.000 0.442 574 Q N 1.238 121.020 119.800 -0.030 0.000 2.271 574 Q HA 0.467 4.807 4.340 0.000 0.000 0.258 574 Q C 1.073 177.071 176.000 -0.003 0.000 0.936 574 Q CA -0.117 55.667 55.803 -0.033 0.000 0.909 574 Q CB 2.086 30.808 28.738 -0.025 0.000 1.253 574 Q HN 0.884 nan 8.270 nan 0.000 0.440 575 K N 2.282 122.676 120.400 -0.010 0.000 1.991 575 K HA -0.187 4.133 4.320 0.000 0.000 0.212 575 K C 0.227 176.842 176.600 0.026 0.000 1.049 575 K CA 1.845 58.150 56.287 0.029 0.000 0.932 575 K CB -0.072 32.435 32.500 0.012 0.000 0.717 575 K HN 0.522 nan 8.250 nan 0.000 0.441 576 D N 0.911 121.305 120.400 -0.010 0.000 2.312 576 D HA -0.096 4.545 4.640 0.000 0.000 0.211 576 D C 0.188 176.474 176.300 -0.023 0.000 0.964 576 D CA 1.016 54.998 54.000 -0.030 0.000 0.877 576 D CB -0.075 40.703 40.800 -0.037 0.000 0.924 576 D HN 0.329 nan 8.370 nan 0.000 0.515 577 D N 0.508 120.905 120.400 -0.005 0.000 3.163 577 D HA 0.284 4.924 4.640 0.000 0.000 0.284 577 D C -0.601 175.715 176.300 0.026 0.000 1.368 577 D CA -0.248 53.751 54.000 -0.002 0.000 0.895 577 D CB -0.253 40.540 40.800 -0.012 0.000 1.061 577 D HN 0.047 nan 8.370 nan 0.000 0.496 578 I N 0.070 120.679 120.570 0.065 0.000 2.828 578 I HA 0.299 4.469 4.170 0.000 0.000 0.295 578 I C -1.971 174.289 176.117 0.239 0.000 1.459 578 I CA -0.438 60.935 61.300 0.122 0.000 1.015 578 I CB 1.652 39.724 38.000 0.119 0.000 1.345 578 I HN -0.017 nan 8.210 nan 0.000 0.449 579 Q N 5.985 125.926 119.800 0.236 0.000 2.416 579 Q HA 0.565 4.906 4.340 0.000 0.000 0.281 579 Q C -1.632 174.494 176.000 0.210 0.000 1.067 579 Q CA -0.890 55.127 55.803 0.357 0.000 0.809 579 Q CB 3.126 32.074 28.738 0.350 0.000 1.418 579 Q HN 0.450 nan 8.270 nan 0.000 0.411 580 I N 1.627 122.304 120.570 0.178 0.000 2.339 580 I HA 0.298 4.468 4.170 0.000 0.000 0.290 580 I C -0.417 175.647 176.117 -0.088 0.000 0.994 580 I CA -0.147 61.054 61.300 -0.165 0.000 1.191 580 I CB 1.276 38.929 38.000 -0.579 0.000 1.343 580 I HN 0.434 nan 8.210 nan 0.000 0.458 581 R N 6.522 126.862 120.500 -0.267 0.000 2.246 581 R HA 0.494 4.834 4.340 0.000 0.000 0.332 581 R C -1.350 174.707 176.300 -0.406 0.000 0.974 581 R CA -0.449 55.347 56.100 -0.505 0.000 0.837 581 R CB 0.522 30.601 30.300 -0.370 0.000 1.145 581 R HN 0.265 nan 8.270 nan 0.000 0.467 582 F N 4.839 124.524 119.950 -0.442 0.000 2.371 582 F HA 0.406 4.933 4.527 0.000 0.000 0.329 582 F C 0.014 175.715 175.800 -0.165 0.000 1.107 582 F CA 0.158 58.021 58.000 -0.229 0.000 1.137 582 F CB 0.955 39.941 39.000 -0.024 0.000 1.214 582 F HN 0.502 nan 8.300 nan 0.000 0.536 583 Y N -0.787 119.672 120.300 0.265 0.000 2.810 583 Y HA 0.553 5.103 4.550 0.000 0.000 0.355 583 Y C -1.752 174.438 175.900 0.482 0.000 1.211 583 Y CA -2.014 56.245 58.100 0.266 0.000 1.112 583 Y CB 1.008 39.497 38.460 0.049 0.000 1.383 583 Y HN 0.653 nan 8.280 nan 0.000 0.458 584 E N 1.261 121.984 120.200 0.872 0.000 2.378 584 E HA 0.343 4.693 4.350 0.000 0.000 0.283 584 E C -1.792 175.099 176.600 0.485 0.000 0.979 584 E CA -0.830 55.949 56.400 0.632 0.000 0.795 584 E CB 2.096 32.065 29.700 0.448 0.000 1.221 584 E HN 0.732 nan 8.360 nan 0.000 0.428 585 E N 2.597 123.036 120.200 0.399 0.000 2.415 585 E HA 0.049 4.399 4.350 0.000 0.000 0.260 585 E C -0.552 176.173 176.600 0.208 0.000 1.016 585 E CA 0.376 56.934 56.400 0.264 0.000 0.924 585 E CB 0.773 30.616 29.700 0.240 0.000 0.961 585 E HN 0.450 nan 8.360 nan 0.000 0.459 586 E N 2.620 122.924 120.200 0.174 0.000 2.849 586 E HA 0.129 4.479 4.350 0.000 0.000 0.257 586 E C 0.385 177.046 176.600 0.102 0.000 1.306 586 E CA -0.277 56.208 56.400 0.142 0.000 1.058 586 E CB 0.667 30.447 29.700 0.134 0.000 1.249 586 E HN 0.619 nan 8.360 nan 0.000 0.638 587 E N 0.135 120.384 120.200 0.081 0.000 2.051 587 E HA -0.130 4.220 4.350 0.000 0.000 0.189 587 E C 1.113 177.746 176.600 0.055 0.000 0.979 587 E CA 1.542 57.979 56.400 0.062 0.000 0.803 587 E CB -0.242 29.487 29.700 0.049 0.000 0.761 587 E HN 0.507 nan 8.360 nan 0.000 0.451 588 N N -0.612 118.120 118.700 0.054 0.000 2.571 588 N HA 0.030 4.771 4.740 0.000 0.000 0.189 588 N C 1.204 176.742 175.510 0.046 0.000 1.154 588 N CA 1.179 54.256 53.050 0.045 0.000 0.907 588 N CB 0.174 38.685 38.487 0.041 0.000 0.977 588 N HN 0.291 nan 8.380 nan 0.000 0.449 589 G N -2.165 106.669 108.800 0.056 0.000 2.254 589 G HA2 -0.185 3.775 3.960 0.000 0.000 0.225 589 G HA3 -0.185 3.775 3.960 0.000 0.000 0.225 589 G C 0.473 175.405 174.900 0.054 0.000 1.003 589 G CA -0.009 45.122 45.100 0.052 0.000 0.622 589 G HN 0.792 nan 8.290 nan 0.000 0.507 590 G N -0.900 107.935 108.800 0.059 0.000 2.611 590 G HA2 0.601 4.561 3.960 0.000 0.000 0.273 590 G HA3 0.601 4.561 3.960 0.000 0.000 0.273 590 G C -0.379 174.576 174.900 0.090 0.000 1.305 590 G CA 0.416 45.553 45.100 0.060 0.000 1.010 590 G HN 1.285 nan 8.290 nan 0.000 0.509 591 V N -0.665 119.304 119.914 0.091 0.000 2.841 591 V HA 0.574 4.695 4.120 0.000 0.000 0.310 591 V C -1.605 174.596 176.094 0.178 0.000 1.090 591 V CA -1.054 61.333 62.300 0.145 0.000 0.930 591 V CB 1.982 33.842 31.823 0.061 0.000 1.014 591 V HN 0.810 nan 8.190 nan 0.000 0.425 592 W N 5.878 127.258 121.300 0.134 0.000 2.345 592 W HA 0.528 5.188 4.660 0.000 0.000 0.308 592 W C -0.099 176.523 176.519 0.172 0.000 1.273 592 W CA -0.084 57.334 57.345 0.120 0.000 1.243 592 W CB 0.640 30.166 29.460 0.110 0.000 1.260 592 W HN 0.693 nan 8.180 nan 0.000 0.509 593 E N 4.261 123.959 120.200 -0.837 0.000 2.183 593 E HA 0.650 5.000 4.350 0.000 0.000 0.271 593 E C -0.489 175.435 176.600 -1.127 0.000 0.919 593 E CA -0.810 55.119 56.400 -0.785 0.000 0.781 593 E CB 1.307 30.862 29.700 -0.242 0.000 1.140 593 E HN 0.692 nan 8.360 nan 0.000 0.402 594 G N 2.903 111.081 108.800 -1.036 0.000 2.719 594 G HA2 0.558 4.518 3.960 0.000 0.000 0.298 594 G HA3 0.558 4.518 3.960 0.000 0.000 0.298 594 G C -1.608 173.112 174.900 -0.300 0.000 1.411 594 G CA -0.526 44.260 45.100 -0.524 0.000 0.991 594 G HN 0.343 nan 8.290 nan 0.000 0.509 595 F N 0.194 120.176 119.950 0.053 0.000 2.594 595 F HA 0.743 5.270 4.527 0.000 0.000 0.335 595 F C 0.967 176.901 175.800 0.222 0.000 1.058 595 F CA -0.658 57.447 58.000 0.176 0.000 0.981 595 F CB 2.112 41.178 39.000 0.110 0.000 1.289 595 F HN 0.632 nan 8.300 nan 0.000 0.490 596 G N 0.069 109.173 108.800 0.505 0.000 2.395 596 G HA2 0.367 4.327 3.960 0.000 0.000 0.283 596 G HA3 0.367 4.327 3.960 0.000 0.000 0.283 596 G C -1.546 173.713 174.900 0.599 0.000 1.178 596 G CA -0.268 45.159 45.100 0.544 0.000 0.837 596 G HN 0.525 nan 8.290 nan 0.000 0.518 597 D N 0.849 121.568 120.400 0.531 0.000 2.274 597 D HA 0.591 5.231 4.640 0.000 0.000 0.239 597 D C -0.377 176.238 176.300 0.525 0.000 1.104 597 D CA -0.173 54.057 54.000 0.384 0.000 0.840 597 D CB 0.327 41.263 40.800 0.226 0.000 1.100 597 D HN 0.328 nan 8.370 nan 0.000 0.477 598 F N 0.722 120.758 119.950 0.143 0.000 2.793 598 F HA 0.423 4.950 4.527 0.000 0.000 0.316 598 F C -1.561 174.280 175.800 0.068 0.000 1.147 598 F CA -1.084 56.987 58.000 0.120 0.000 0.930 598 F CB 0.610 39.715 39.000 0.175 0.000 1.277 598 F HN 0.165 nan 8.300 nan 0.000 0.443 599 S N 1.352 117.012 115.700 -0.066 0.000 2.600 599 S HA 0.653 5.124 4.470 0.000 0.000 0.300 599 S C -2.332 172.235 174.600 -0.055 0.000 1.087 599 S CA -1.711 56.378 58.200 -0.185 0.000 0.965 599 S CB 1.941 65.100 63.200 -0.069 0.000 1.089 599 S HN 0.508 nan 8.310 nan 0.000 0.496 600 P HA -0.160 nan 4.420 nan 0.000 0.219 600 P C 1.354 178.685 177.300 0.052 0.000 1.147 600 P CA 2.083 65.184 63.100 0.001 0.000 0.821 600 P CB -0.227 31.449 31.700 -0.039 0.000 0.771 601 T N -5.218 109.364 114.554 0.046 0.000 2.985 601 T HA -0.071 4.279 4.350 0.000 0.000 0.266 601 T C 1.188 175.946 174.700 0.097 0.000 1.076 601 T CA 1.037 63.171 62.100 0.057 0.000 1.135 601 T CB -0.879 68.013 68.868 0.040 0.000 0.890 601 T HN 0.059 nan 8.240 nan 0.000 0.480 602 D N 1.159 121.647 120.400 0.146 0.000 2.371 602 D HA 0.078 4.719 4.640 0.000 0.000 0.221 602 D C 0.189 176.591 176.300 0.171 0.000 0.986 602 D CA 0.278 54.382 54.000 0.172 0.000 0.899 602 D CB -0.081 40.890 40.800 0.285 0.000 0.902 602 D HN 0.292 nan 8.370 nan 0.000 0.530 603 V N 1.788 121.811 119.914 0.183 0.000 2.276 603 V HA 0.019 4.139 4.120 0.000 0.000 0.249 603 V C -0.113 176.033 176.094 0.087 0.000 1.160 603 V CA -0.512 61.868 62.300 0.134 0.000 1.042 603 V CB -0.455 31.451 31.823 0.139 0.000 1.224 603 V HN 0.190 nan 8.190 nan 0.000 0.496 604 H N 6.767 125.837 119.070 -0.000 0.000 3.191 604 H HA 0.123 4.679 4.556 0.000 0.000 0.261 604 H C 1.161 176.472 175.328 -0.028 0.000 1.013 604 H CA 0.223 56.270 56.048 -0.001 0.000 1.457 604 H CB -0.059 29.714 29.762 0.019 0.000 1.535 604 H HN 0.502 nan 8.280 nan 0.000 0.518 605 R N 3.857 124.097 120.500 -0.432 0.000 3.722 605 R HA -0.328 4.012 4.340 0.000 0.000 0.284 605 R C 0.436 176.431 176.300 -0.508 0.000 1.165 605 R CA 1.172 57.022 56.100 -0.418 0.000 0.779 605 R CB -2.109 27.921 30.300 -0.451 0.000 1.179 605 R HN 0.978 nan 8.270 nan 0.000 0.491 606 Q N -4.017 115.525 119.800 -0.431 0.000 2.301 606 Q HA -0.231 4.110 4.340 0.000 0.000 0.163 606 Q C 0.431 176.053 176.000 -0.630 0.000 0.576 606 Q CA 2.116 57.581 55.803 -0.564 0.000 1.368 606 Q CB -1.677 26.593 28.738 -0.780 0.000 1.325 606 Q HN 0.445 nan 8.270 nan 0.000 0.946 607 F N -1.234 118.717 119.950 0.001 0.000 2.704 607 F HA 0.658 5.185 4.527 0.000 0.000 0.304 607 F C 0.891 176.722 175.800 0.051 0.000 1.094 607 F CA 0.334 58.349 58.000 0.025 0.000 1.275 607 F CB 0.717 39.734 39.000 0.029 0.000 1.073 607 F HN 0.132 nan 8.300 nan 0.000 0.586 608 A N 0.077 123.006 122.820 0.182 0.000 2.566 608 A HA 0.835 5.155 4.320 0.000 0.000 0.292 608 A C -1.306 176.313 177.584 0.058 0.000 1.112 608 A CA -0.519 51.603 52.037 0.143 0.000 0.707 608 A CB 1.487 20.602 19.000 0.192 0.000 1.302 608 A HN 0.038 nan 8.150 nan 0.000 0.409 609 I N 1.021 121.586 120.570 -0.009 0.000 2.548 609 I HA 0.332 4.502 4.170 0.000 0.000 0.287 609 I C -1.113 174.961 176.117 -0.071 0.000 1.103 609 I CA -0.790 60.457 61.300 -0.088 0.000 1.049 609 I CB 2.170 39.992 38.000 -0.296 0.000 1.232 609 I HN 0.321 nan 8.210 nan 0.000 0.429 610 V N 6.879 126.716 119.914 -0.129 0.000 2.364 610 V HA 0.466 4.586 4.120 0.000 0.000 0.272 610 V C -0.262 175.863 176.094 0.052 0.000 1.036 610 V CA -0.360 61.801 62.300 -0.231 0.000 0.880 610 V CB 0.538 32.075 31.823 -0.476 0.000 0.991 610 V HN 0.584 nan 8.190 nan 0.000 0.460 611 F N 2.654 122.549 119.950 -0.093 0.000 2.790 611 F HA 0.863 5.391 4.527 0.000 0.000 0.337 611 F C -0.671 175.177 175.800 0.079 0.000 1.163 611 F CA -1.915 56.106 58.000 0.035 0.000 0.997 611 F CB 1.822 40.794 39.000 -0.047 0.000 1.437 611 F HN 0.159 nan 8.300 nan 0.000 0.512 612 K N 0.942 121.400 120.400 0.097 0.000 2.413 612 K HA 0.412 4.732 4.320 0.000 0.000 0.257 612 K C -0.865 175.786 176.600 0.084 0.000 0.946 612 K CA -0.874 55.392 56.287 -0.034 0.000 0.823 612 K CB 1.940 34.474 32.500 0.056 0.000 1.109 612 K HN 0.734 nan 8.250 nan 0.000 0.427 613 T N 5.137 119.639 114.554 -0.087 0.000 2.939 613 T HA 0.007 4.357 4.350 0.000 0.000 0.312 613 T C -2.071 172.579 174.700 -0.084 0.000 1.064 613 T CA -0.351 61.660 62.100 -0.148 0.000 1.136 613 T CB 0.105 68.860 68.868 -0.189 0.000 1.035 613 T HN 0.396 nan 8.240 nan 0.000 0.538 614 P HA 0.385 nan 4.420 nan 0.000 0.284 614 P C -0.937 176.439 177.300 0.126 0.000 1.258 614 P CA -0.927 62.185 63.100 0.020 0.000 0.824 614 P CB 0.871 32.585 31.700 0.024 0.000 1.038 615 K N 1.522 122.005 120.400 0.138 0.000 2.412 615 K HA 0.114 4.434 4.320 0.000 0.000 0.281 615 K C 0.174 176.818 176.600 0.073 0.000 1.027 615 K CA 0.065 56.408 56.287 0.093 0.000 0.989 615 K CB -0.797 31.739 32.500 0.060 0.000 0.935 615 K HN 0.366 nan 8.250 nan 0.000 0.475 616 Y N 2.922 122.970 120.300 -0.421 0.000 2.426 616 Y HA -0.103 4.447 4.550 0.000 0.000 0.344 616 Y C 1.562 177.073 175.900 -0.649 0.000 1.256 616 Y CA -0.345 57.175 58.100 -0.968 0.000 1.451 616 Y CB 0.779 38.340 38.460 -1.499 0.000 1.342 616 Y HN 0.756 nan 8.280 nan 0.000 0.600 617 K N 0.935 120.103 120.400 -2.053 0.000 2.160 617 K HA -0.185 4.136 4.320 0.000 0.000 0.206 617 K C -0.365 175.682 176.600 -0.921 0.000 1.047 617 K CA 2.046 57.514 56.287 -1.364 0.000 0.930 617 K CB -0.035 31.468 32.500 -1.661 0.000 0.720 617 K HN 0.553 nan 8.250 nan 0.000 0.450 618 D N 0.878 120.609 120.400 -1.115 0.000 2.358 618 D HA 0.029 4.669 4.640 0.000 0.000 0.253 618 D C 0.606 176.782 176.300 -0.206 0.000 1.288 618 D CA -0.646 53.076 54.000 -0.464 0.000 0.950 618 D CB 1.907 42.502 40.800 -0.340 0.000 1.197 618 D HN -0.001 nan 8.370 nan 0.000 0.550 619 V N 1.999 121.824 119.914 -0.147 0.000 3.383 619 V HA -0.011 4.109 4.120 0.000 0.000 0.272 619 V C 0.686 176.768 176.094 -0.021 0.000 1.181 619 V CA 1.462 63.727 62.300 -0.058 0.000 1.171 619 V CB -1.212 30.584 31.823 -0.046 0.000 0.800 619 V HN 0.546 nan 8.190 nan 0.000 0.515 620 N N 0.991 119.674 118.700 -0.028 0.000 2.401 620 N HA 0.225 4.966 4.740 0.000 0.000 0.264 620 N C 0.256 175.768 175.510 0.003 0.000 1.238 620 N CA -0.468 52.577 53.050 -0.008 0.000 0.889 620 N CB 0.173 38.651 38.487 -0.014 0.000 1.196 620 N HN 0.562 nan 8.380 nan 0.000 0.511 621 I N -1.061 119.520 120.570 0.018 0.000 3.327 621 I HA 0.281 4.451 4.170 0.000 0.000 0.280 621 I C 0.678 176.812 176.117 0.028 0.000 1.207 621 I CA -0.031 61.286 61.300 0.027 0.000 1.280 621 I CB 0.050 38.082 38.000 0.054 0.000 1.417 621 I HN 0.210 nan 8.210 nan 0.000 0.639 622 T N -0.905 113.664 114.554 0.025 0.000 2.971 622 T HA 0.325 4.675 4.350 0.000 0.000 0.252 622 T C 0.612 175.329 174.700 0.028 0.000 1.022 622 T CA -0.184 61.931 62.100 0.024 0.000 0.980 622 T CB 0.174 69.052 68.868 0.016 0.000 1.044 622 T HN 0.543 nan 8.240 nan 0.000 0.501 623 K N 2.529 122.945 120.400 0.027 0.000 2.318 623 K HA 0.528 4.848 4.320 0.000 0.000 0.249 623 K C -2.953 173.663 176.600 0.026 0.000 0.942 623 K CA -2.733 53.568 56.287 0.025 0.000 0.808 623 K CB 1.706 34.215 32.500 0.014 0.000 1.189 623 K HN 0.053 nan 8.250 nan 0.000 0.428 624 P HA 0.159 nan 4.420 nan 0.000 0.269 624 P C -1.066 176.225 177.300 -0.016 0.000 1.215 624 P CA -0.279 62.843 63.100 0.036 0.000 0.780 624 P CB 0.777 32.516 31.700 0.066 0.000 0.898 625 A N 1.869 124.649 122.820 -0.066 0.000 2.414 625 A HA 0.572 4.892 4.320 0.000 0.000 0.306 625 A C -0.333 177.191 177.584 -0.098 0.000 1.054 625 A CA -0.572 51.403 52.037 -0.102 0.000 0.724 625 A CB 1.248 20.142 19.000 -0.178 0.000 1.267 625 A HN 0.415 nan 8.150 nan 0.000 0.418 626 S N 0.255 115.900 115.700 -0.093 0.000 2.480 626 S HA 0.633 5.103 4.470 0.000 0.000 0.286 626 S C 0.360 174.856 174.600 -0.173 0.000 1.180 626 S CA -0.185 57.947 58.200 -0.114 0.000 1.075 626 S CB 1.038 64.151 63.200 -0.146 0.000 0.996 626 S HN 1.463 nan 8.310 nan 0.000 0.487 627 V N 0.819 120.655 119.914 -0.130 0.000 3.165 627 V HA 0.819 4.940 4.120 0.000 0.000 0.307 627 V C -1.328 174.514 176.094 -0.421 0.000 1.281 627 V CA -0.855 61.345 62.300 -0.166 0.000 1.056 627 V CB 0.777 32.736 31.823 0.226 0.000 1.178 627 V HN 0.595 nan 8.190 nan 0.000 0.475 628 F N -0.601 119.223 119.950 -0.210 0.000 2.593 628 F HA 0.874 5.401 4.527 0.000 0.000 0.320 628 F C -0.143 175.257 175.800 -0.666 0.000 1.060 628 F CA -0.884 56.816 58.000 -0.500 0.000 0.940 628 F CB 2.099 40.552 39.000 -0.912 0.000 1.268 628 F HN 0.512 nan 8.300 nan 0.000 0.475 629 V N 2.982 122.679 119.914 -0.362 0.000 2.733 629 V HA 0.678 4.798 4.120 0.000 0.000 0.306 629 V C -1.561 174.288 176.094 -0.407 0.000 1.084 629 V CA -0.146 61.750 62.300 -0.673 0.000 0.905 629 V CB 1.777 33.031 31.823 -0.949 0.000 1.010 629 V HN 0.916 nan 8.190 nan 0.000 0.424 630 Q N 5.541 125.118 119.800 -0.371 0.000 2.626 630 Q HA 0.722 5.062 4.340 0.000 0.000 0.300 630 Q C -1.660 174.223 176.000 -0.196 0.000 0.988 630 Q CA -1.090 54.595 55.803 -0.197 0.000 0.761 630 Q CB 2.549 31.252 28.738 -0.059 0.000 1.494 630 Q HN 0.641 nan 8.270 nan 0.000 0.439 631 L N 0.069 121.219 121.223 -0.121 0.000 2.440 631 L HA 0.742 5.082 4.340 0.000 0.000 0.262 631 L C -0.147 176.707 176.870 -0.026 0.000 1.072 631 L CA -1.047 53.737 54.840 -0.093 0.000 0.798 631 L CB 1.251 43.264 42.059 -0.076 0.000 1.307 631 L HN 0.717 nan 8.230 nan 0.000 0.475 632 R N 0.413 120.923 120.500 0.017 0.000 2.868 632 R HA 0.230 4.570 4.340 0.000 0.000 0.262 632 R C -1.371 174.956 176.300 0.044 0.000 1.163 632 R CA -0.672 55.450 56.100 0.037 0.000 1.105 632 R CB 1.247 31.589 30.300 0.070 0.000 1.270 632 R HN 0.598 nan 8.270 nan 0.000 0.437 633 R N 3.303 123.812 120.500 0.015 0.000 2.489 633 R HA 0.075 4.415 4.340 0.000 0.000 0.287 633 R C 0.666 176.969 176.300 0.005 0.000 1.053 633 R CA 0.108 56.211 56.100 0.005 0.000 1.036 633 R CB 0.971 31.258 30.300 -0.023 0.000 0.966 633 R HN 0.564 nan 8.270 nan 0.000 0.432 634 K N 1.160 121.562 120.400 0.003 0.000 1.980 634 K HA -0.153 4.167 4.320 0.000 0.000 0.208 634 K C 2.202 178.790 176.600 -0.020 0.000 1.043 634 K CA 1.746 58.028 56.287 -0.008 0.000 0.938 634 K CB -0.242 32.244 32.500 -0.023 0.000 0.724 634 K HN 0.674 nan 8.250 nan 0.000 0.438 635 S N 2.117 117.802 115.700 -0.025 0.000 2.429 635 S HA -0.263 4.207 4.470 0.000 0.000 0.251 635 S C 1.417 175.994 174.600 -0.038 0.000 1.104 635 S CA 2.212 60.394 58.200 -0.031 0.000 1.130 635 S CB -0.629 62.551 63.200 -0.033 0.000 1.000 635 S HN 0.545 nan 8.310 nan 0.000 0.449 636 D N 0.434 120.805 120.400 -0.048 0.000 2.527 636 D HA 0.178 4.818 4.640 0.000 0.000 0.224 636 D C 0.754 177.024 176.300 -0.051 0.000 1.217 636 D CA -0.015 53.947 54.000 -0.063 0.000 0.819 636 D CB -0.711 40.020 40.800 -0.115 0.000 1.061 636 D HN 0.513 nan 8.370 nan 0.000 0.515 637 L N 0.056 121.261 121.223 -0.030 0.000 3.970 637 L HA -0.209 4.131 4.340 0.000 0.000 0.425 637 L C -0.475 176.382 176.870 -0.023 0.000 1.162 637 L CA 0.863 55.694 54.840 -0.015 0.000 0.968 637 L CB -1.367 40.685 42.059 -0.011 0.000 1.896 637 L HN 0.098 nan 8.230 nan 0.000 1.006 638 E N 0.963 121.141 120.200 -0.037 0.000 2.301 638 E HA 0.503 4.853 4.350 0.000 0.000 0.275 638 E C 0.679 177.266 176.600 -0.022 0.000 1.030 638 E CA 0.244 56.621 56.400 -0.039 0.000 0.852 638 E CB 1.310 30.972 29.700 -0.064 0.000 1.060 638 E HN 0.300 nan 8.360 nan 0.000 0.401 639 T N -1.662 112.882 114.554 -0.018 0.000 2.940 639 T HA 0.594 4.944 4.350 0.000 0.000 0.288 639 T C 0.527 175.218 174.700 -0.015 0.000 1.045 639 T CA -0.820 61.273 62.100 -0.012 0.000 1.018 639 T CB 1.379 70.244 68.868 -0.005 0.000 1.151 639 T HN 0.334 nan 8.240 nan 0.000 0.529 640 S N 0.307 115.995 115.700 -0.020 0.000 2.632 640 S HA 0.368 4.838 4.470 0.000 0.000 0.267 640 S C 0.009 174.592 174.600 -0.028 0.000 1.193 640 S CA -0.849 57.337 58.200 -0.022 0.000 1.003 640 S CB 0.132 63.312 63.200 -0.033 0.000 1.073 640 S HN 0.975 nan 8.310 nan 0.000 0.553 641 E N 0.370 120.551 120.200 -0.031 0.000 2.259 641 E HA 0.325 4.676 4.350 0.000 0.000 0.281 641 E C -2.830 173.727 176.600 -0.072 0.000 1.037 641 E CA -2.394 53.979 56.400 -0.046 0.000 0.854 641 E CB -0.619 29.061 29.700 -0.032 0.000 1.051 641 E HN 0.290 nan 8.360 nan 0.000 0.409 642 P HA -0.086 nan 4.420 nan 0.000 0.255 642 P C -0.569 176.670 177.300 -0.102 0.000 1.161 642 P CA 0.776 63.739 63.100 -0.228 0.000 0.768 642 P CB 0.175 31.507 31.700 -0.612 0.000 0.746 643 K N 5.622 126.028 120.400 0.010 0.000 2.358 643 K HA 0.422 4.742 4.320 0.000 0.000 0.260 643 K C -2.651 174.071 176.600 0.203 0.000 0.956 643 K CA -2.577 53.765 56.287 0.090 0.000 0.834 643 K CB 1.025 33.538 32.500 0.022 0.000 1.102 643 K HN 0.155 nan 8.250 nan 0.000 0.431 644 P HA -0.053 nan 4.420 nan 0.000 0.265 644 P C -1.379 175.995 177.300 0.123 0.000 1.187 644 P CA 0.268 63.461 63.100 0.154 0.000 0.766 644 P CB 0.212 31.971 31.700 0.099 0.000 0.820 645 F N 3.578 123.472 119.950 -0.094 0.000 2.591 645 F HA 0.527 5.054 4.527 0.000 0.000 0.309 645 F C -1.863 173.861 175.800 -0.127 0.000 1.098 645 F CA -1.046 56.900 58.000 -0.090 0.000 0.937 645 F CB 1.445 40.404 39.000 -0.068 0.000 1.250 645 F HN 0.061 nan 8.300 nan 0.000 0.447 646 L N 6.458 127.383 121.223 -0.497 0.000 2.325 646 L HA 0.453 4.793 4.340 0.000 0.000 0.281 646 L C -1.840 174.907 176.870 -0.205 0.000 1.004 646 L CA -0.509 54.199 54.840 -0.222 0.000 0.823 646 L CB 1.078 43.030 42.059 -0.177 0.000 1.236 646 L HN 0.663 nan 8.230 nan 0.000 0.415 647 Y N 5.684 125.947 120.300 -0.063 0.000 2.350 647 Y HA 0.387 4.937 4.550 0.000 0.000 0.340 647 Y C -0.060 175.723 175.900 -0.195 0.000 1.006 647 Y CA -0.101 57.888 58.100 -0.185 0.000 1.166 647 Y CB 0.867 39.071 38.460 -0.427 0.000 1.168 647 Y HN 0.502 nan 8.280 nan 0.000 0.502 648 Y N 4.300 124.660 120.300 0.099 0.000 2.549 648 Y HA 0.776 5.326 4.550 0.000 0.000 0.339 648 Y C -2.946 172.984 175.900 0.050 0.000 1.053 648 Y CA -4.082 54.036 58.100 0.030 0.000 1.105 648 Y CB 0.504 38.959 38.460 -0.009 0.000 1.258 648 Y HN 0.313 nan 8.280 nan 0.000 0.478 649 P HA 0.177 nan 4.420 nan 0.000 0.274 649 P C -0.956 176.475 177.300 0.217 0.000 1.260 649 P CA 0.038 63.236 63.100 0.164 0.000 0.793 649 P CB 1.990 33.753 31.700 0.105 0.000 1.048 650 E N 0.000 120.277 120.200 0.129 0.000 2.725 650 E HA 0.000 4.350 4.350 0.000 0.000 0.291 650 E CA 0.000 56.470 56.400 0.116 0.000 0.976 650 E CB 0.000 29.773 29.700 0.122 0.000 0.812 650 E HN 0.000 nan 8.360 nan 0.000 0.440