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 3cvp_1_A DATA FIRST_RESID 336 DATA SEQUENCE TDYPFEANNP YMYHENPMEE GLSMLKLANL AEAALAFEAV CQAAPEREEA DATA SEQUENCE WRSLGLTQAE NEKDGLAIIA LNHARMLDPK DIAVHAALAV SHTNEHNANA DATA SEQUENCE ALASLRAWLL SQPQYEQXXX XXXXXXXXXX XXXXXXXXFF FAAPNEYREC DATA SEQUENCE RTLLHAALEM NPNDAQLHAS LGVLYNLSNN YDSAAANLRR AVELRPDDAQ DATA SEQUENCE LWNKLGATLA NGNRPQEALD AYNRALDINP GYVRVMYNMA VSYSNMSQYD DATA SEQUENCE LAAKQLVRAI YMQVXXXXXX XXXXXXXTRS MWDFFRMLLN VMNRPDLVEL DATA SEQUENCE TYAQNVEPFA KEF 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 336 T HA 0.000 nan 4.350 nan 0.000 0.228 336 T C 0.000 174.831 174.700 0.219 0.000 1.109 336 T CA 0.000 62.272 62.100 0.286 0.000 1.349 336 T CB 0.000 69.148 68.868 0.466 0.000 0.612 337 D N 1.885 122.414 120.400 0.216 0.000 2.312 337 D HA -0.019 4.521 4.640 -0.167 0.000 0.211 337 D C 0.519 176.885 176.300 0.109 0.000 0.964 337 D CA 0.515 54.596 54.000 0.135 0.000 0.877 337 D CB -0.166 40.695 40.800 0.101 0.000 0.924 337 D HN 0.518 nan 8.370 nan 0.000 0.515 338 Y N 2.226 122.532 120.300 0.010 0.000 2.336 338 Y HA 0.320 4.854 4.550 -0.027 0.000 0.335 338 Y C -2.175 173.547 175.900 -0.295 0.000 1.046 338 Y CA -2.563 55.413 58.100 -0.206 0.000 1.198 338 Y CB 1.431 39.639 38.460 -0.420 0.000 1.182 338 Y HN -0.173 nan 8.280 nan 0.000 0.502 339 P HA 0.118 nan 4.420 nan 0.000 0.232 339 P C -1.075 176.104 177.300 -0.201 0.000 1.814 339 P CA -0.071 62.856 63.100 -0.289 0.000 1.085 339 P CB -0.688 30.852 31.700 -0.266 0.000 1.901 340 F N 1.366 121.433 119.950 0.194 0.000 2.608 340 F HA -0.000 4.489 4.527 -0.063 0.000 0.380 340 F C 1.627 177.497 175.800 0.115 0.000 1.083 340 F CA 0.517 58.666 58.000 0.250 0.000 1.266 340 F CB 0.158 39.277 39.000 0.198 0.000 1.076 340 F HN 0.176 nan 8.300 nan 0.000 0.574 341 E N 2.151 122.528 120.200 0.295 0.000 2.465 341 E HA 0.140 4.390 4.350 -0.167 0.000 0.260 341 E C 0.047 176.744 176.600 0.162 0.000 0.980 341 E CA -0.044 56.462 56.400 0.177 0.000 0.927 341 E CB 0.717 30.507 29.700 0.150 0.000 0.934 341 E HN 0.630 nan 8.360 nan 0.000 0.459 342 A N 4.221 127.111 122.820 0.117 0.000 2.351 342 A HA 0.172 4.391 4.320 -0.167 0.000 0.257 342 A C 0.325 177.961 177.584 0.088 0.000 1.087 342 A CA -0.468 51.625 52.037 0.093 0.000 0.798 342 A CB 0.264 19.310 19.000 0.077 0.000 1.033 342 A HN 0.788 nan 8.150 nan 0.000 0.488 343 N N 0.326 119.076 118.700 0.084 0.000 2.726 343 N HA -0.147 4.493 4.740 -0.167 0.000 0.253 343 N C -0.762 174.817 175.510 0.116 0.000 1.059 343 N CA 0.923 54.036 53.050 0.106 0.000 0.701 343 N CB -1.164 37.377 38.487 0.089 0.000 0.899 343 N HN 0.775 nan 8.380 nan 0.000 0.548 344 N N 1.547 120.314 118.700 0.112 0.000 2.439 344 N HA 0.256 4.896 4.740 -0.167 0.000 0.249 344 N C -1.118 174.481 175.510 0.147 0.000 1.003 344 N CA -2.020 51.100 53.050 0.118 0.000 0.942 344 N CB 1.060 39.603 38.487 0.094 0.000 1.115 344 N HN 0.058 nan 8.380 nan 0.000 0.505 345 P HA -0.115 nan 4.420 nan 0.000 0.222 345 P C 0.577 177.789 177.300 -0.147 0.000 1.147 345 P CA 1.132 64.254 63.100 0.036 0.000 0.790 345 P CB 0.046 31.632 31.700 -0.190 0.000 0.780 346 Y N -0.409 119.734 120.300 -0.260 0.000 2.571 346 Y HA -0.048 4.404 4.550 -0.164 0.000 0.294 346 Y C 3.124 178.924 175.900 -0.166 0.000 1.141 346 Y CA 1.258 59.081 58.100 -0.462 0.000 1.308 346 Y CB -1.482 36.756 38.460 -0.370 0.000 1.002 346 Y HN -0.100 nan 8.280 nan 0.000 0.551 347 M N -1.209 118.394 119.600 0.004 0.000 2.346 347 M HA -0.176 4.204 4.480 -0.167 0.000 0.263 347 M C 1.464 177.657 176.300 -0.180 0.000 1.064 347 M CA 1.989 57.198 55.300 -0.153 0.000 1.083 347 M CB -1.959 30.455 32.600 -0.310 0.000 1.399 347 M HN 0.490 nan 8.290 nan 0.000 0.435 348 Y N -1.233 119.101 120.300 0.056 0.000 2.510 348 Y HA 0.185 4.635 4.550 -0.167 0.000 0.273 348 Y C 1.356 177.353 175.900 0.162 0.000 1.119 348 Y CA -0.342 57.819 58.100 0.100 0.000 1.286 348 Y CB -0.190 38.333 38.460 0.105 0.000 1.061 348 Y HN 0.548 nan 8.280 nan 0.000 0.542 349 H N 1.256 120.391 119.070 0.109 0.000 2.629 349 H HA 0.057 4.515 4.556 -0.163 0.000 0.357 349 H C -0.008 175.346 175.328 0.043 0.000 1.121 349 H CA -0.470 55.617 56.048 0.063 0.000 1.406 349 H CB 0.879 30.684 29.762 0.070 0.000 1.456 349 H HN 0.126 nan 8.280 nan 0.000 0.579 350 E N 2.447 122.708 120.200 0.101 0.000 2.259 350 E HA -0.093 4.157 4.350 -0.167 0.000 0.281 350 E C -0.168 176.483 176.600 0.085 0.000 1.037 350 E CA -0.306 56.131 56.400 0.062 0.000 0.854 350 E CB 0.343 30.053 29.700 0.017 0.000 1.051 350 E HN 0.608 nan 8.360 nan 0.000 0.409 351 N N 4.031 122.772 118.700 0.070 0.000 2.727 351 N HA -0.133 4.507 4.740 -0.167 0.000 0.251 351 N C -2.093 173.467 175.510 0.083 0.000 1.040 351 N CA 0.426 53.513 53.050 0.062 0.000 0.712 351 N CB -0.461 38.053 38.487 0.045 0.000 0.912 351 N HN 0.440 nan 8.380 nan 0.000 0.545 352 P HA -0.185 nan 4.420 nan 0.000 0.222 352 P C 1.624 178.888 177.300 -0.061 0.000 1.147 352 P CA 0.801 63.932 63.100 0.052 0.000 0.790 352 P CB 0.172 31.892 31.700 0.034 0.000 0.780 353 M N 1.121 120.725 119.600 0.006 0.000 2.086 353 M HA -0.136 4.244 4.480 -0.167 0.000 0.261 353 M C 2.382 178.729 176.300 0.078 0.000 1.067 353 M CA 2.656 58.004 55.300 0.080 0.000 1.116 353 M CB -1.488 31.164 32.600 0.087 0.000 1.348 353 M HN -0.063 nan 8.290 nan 0.000 0.407 354 E N 0.199 120.427 120.200 0.047 0.000 2.058 354 E HA -0.265 3.985 4.350 -0.167 0.000 0.194 354 E C 1.878 178.484 176.600 0.011 0.000 0.997 354 E CA 2.018 58.442 56.400 0.041 0.000 0.801 354 E CB -1.303 28.420 29.700 0.038 0.000 0.746 354 E HN 0.828 nan 8.360 nan 0.000 0.450 355 E N -0.479 119.719 120.200 -0.004 0.000 2.077 355 E HA -0.076 4.174 4.350 -0.167 0.000 0.193 355 E C 2.484 178.963 176.600 -0.202 0.000 0.989 355 E CA 0.659 57.044 56.400 -0.024 0.000 0.800 355 E CB -0.285 29.480 29.700 0.109 0.000 0.746 355 E HN 0.550 nan 8.360 nan 0.000 0.452 356 G N 1.197 109.734 108.800 -0.438 0.000 2.418 356 G HA2 -0.239 3.621 3.960 -0.167 0.000 0.217 356 G HA3 -0.239 3.621 3.960 -0.167 0.000 0.217 356 G C 1.579 176.236 174.900 -0.405 0.000 1.158 356 G CA 0.474 44.994 45.100 -0.965 0.000 0.771 356 G HN 0.094 nan 8.290 nan 0.000 0.545 357 L N 1.403 122.644 121.223 0.029 0.000 2.046 357 L HA -0.112 4.128 4.340 -0.167 0.000 0.208 357 L C 3.321 180.226 176.870 0.058 0.000 1.077 357 L CA 1.555 56.504 54.840 0.181 0.000 0.747 357 L CB -0.462 41.692 42.059 0.158 0.000 0.896 357 L HN 0.456 nan 8.230 nan 0.000 0.432 358 S N -0.231 115.472 115.700 0.006 0.000 2.383 358 S HA -0.239 4.130 4.470 -0.167 0.000 0.227 358 S C 2.396 176.988 174.600 -0.013 0.000 1.026 358 S CA 1.599 59.801 58.200 0.004 0.000 0.981 358 S CB -0.502 62.703 63.200 0.009 0.000 0.818 358 S HN 0.292 nan 8.310 nan 0.000 0.472 359 M N 1.654 121.217 119.600 -0.061 0.000 2.149 359 M HA 0.284 4.664 4.480 -0.167 0.000 0.261 359 M C 2.550 178.826 176.300 -0.040 0.000 1.064 359 M CA 1.730 56.986 55.300 -0.073 0.000 1.102 359 M CB -1.929 30.570 32.600 -0.168 0.000 1.369 359 M HN 0.531 nan 8.290 nan 0.000 0.408 360 L N 0.574 121.791 121.223 -0.009 0.000 2.056 360 L HA -0.199 4.041 4.340 -0.167 0.000 0.207 360 L C 3.343 180.225 176.870 0.021 0.000 1.078 360 L CA 1.935 56.797 54.840 0.037 0.000 0.749 360 L CB -1.032 41.098 42.059 0.118 0.000 0.901 360 L HN 0.642 nan 8.230 nan 0.000 0.433 361 K N 0.359 120.774 120.400 0.024 0.000 2.057 361 K HA -0.148 4.071 4.320 -0.167 0.000 0.207 361 K C 1.840 178.449 176.600 0.015 0.000 1.049 361 K CA 1.556 57.855 56.287 0.020 0.000 0.931 361 K CB -1.104 31.410 32.500 0.023 0.000 0.714 361 K HN 0.303 nan 8.250 nan 0.000 0.440 362 L N -1.223 120.006 121.223 0.011 0.000 2.376 362 L HA 0.103 4.343 4.340 -0.167 0.000 0.219 362 L C 1.666 178.542 176.870 0.010 0.000 1.133 362 L CA 0.713 55.559 54.840 0.011 0.000 0.816 362 L CB -0.131 41.933 42.059 0.008 0.000 0.933 362 L HN 0.644 nan 8.230 nan 0.000 0.449 363 A N -1.000 121.823 122.820 0.003 0.000 3.031 363 A HA -0.254 3.965 4.320 -0.167 0.000 0.244 363 A C 0.485 178.067 177.584 -0.004 0.000 1.341 363 A CA 0.794 52.831 52.037 0.000 0.000 0.943 363 A CB -2.877 16.131 19.000 0.014 0.000 1.122 363 A HN 0.557 nan 8.150 nan 0.000 0.760 364 N N 0.282 118.973 118.700 -0.014 0.000 2.868 364 N HA 0.584 5.224 4.740 -0.167 0.000 0.252 364 N C 1.011 176.496 175.510 -0.041 0.000 1.130 364 N CA 0.315 53.349 53.050 -0.026 0.000 1.026 364 N CB -0.305 38.167 38.487 -0.026 0.000 1.335 364 N HN 0.566 nan 8.380 nan 0.000 0.516 365 L N 0.297 121.504 121.223 -0.028 0.000 2.017 365 L HA -0.154 4.086 4.340 -0.167 0.000 0.208 365 L C 3.157 180.010 176.870 -0.028 0.000 1.073 365 L CA 1.808 56.637 54.840 -0.019 0.000 0.745 365 L CB -0.415 41.641 42.059 -0.006 0.000 0.894 365 L HN 0.617 nan 8.230 nan 0.000 0.432 366 A N -0.221 122.580 122.820 -0.032 0.000 1.892 366 A HA -0.229 3.991 4.320 -0.167 0.000 0.218 366 A C 2.244 179.795 177.584 -0.055 0.000 1.188 366 A CA 1.772 53.791 52.037 -0.030 0.000 0.631 366 A CB -0.444 18.537 19.000 -0.032 0.000 0.822 366 A HN 0.386 nan 8.150 nan 0.000 0.447 367 E N -0.305 119.852 120.200 -0.072 0.000 2.072 367 E HA -0.114 4.136 4.350 -0.167 0.000 0.191 367 E C 2.414 178.815 176.600 -0.332 0.000 0.985 367 E CA 1.198 57.532 56.400 -0.110 0.000 0.801 367 E CB -0.631 29.049 29.700 -0.034 0.000 0.750 367 E HN 0.573 nan 8.360 nan 0.000 0.452 368 A N 1.597 124.236 122.820 -0.302 0.000 1.908 368 A HA -0.148 4.072 4.320 -0.167 0.000 0.218 368 A C 2.434 179.716 177.584 -0.503 0.000 1.181 368 A CA 2.225 53.960 52.037 -0.503 0.000 0.627 368 A CB -0.609 18.258 19.000 -0.221 0.000 0.818 368 A HN 0.275 nan 8.150 nan 0.000 0.445 369 A N -0.333 122.399 122.820 -0.147 0.000 1.902 369 A HA -0.055 4.164 4.320 -0.167 0.000 0.217 369 A C 2.193 179.729 177.584 -0.079 0.000 1.181 369 A CA 1.498 53.541 52.037 0.010 0.000 0.623 369 A CB -0.606 18.430 19.000 0.060 0.000 0.818 369 A HN 0.476 nan 8.150 nan 0.000 0.443 370 L N -0.876 120.250 121.223 -0.161 0.000 2.046 370 L HA -0.230 4.010 4.340 -0.167 0.000 0.208 370 L C 3.150 179.809 176.870 -0.352 0.000 1.077 370 L CA 1.157 55.911 54.840 -0.144 0.000 0.747 370 L CB -0.608 41.428 42.059 -0.039 0.000 0.896 370 L HN 0.477 nan 8.230 nan 0.000 0.432 371 A N 0.037 122.345 122.820 -0.853 0.000 1.883 371 A HA -0.224 3.995 4.320 -0.167 0.000 0.217 371 A C 1.956 179.231 177.584 -0.516 0.000 1.186 371 A CA 1.639 53.078 52.037 -0.997 0.000 0.624 371 A CB -0.779 17.424 19.000 -1.330 0.000 0.822 371 A HN 0.307 nan 8.150 nan 0.000 0.444 372 F N 0.260 120.039 119.950 -0.286 0.000 2.186 372 F HA -0.070 4.351 4.527 -0.176 0.000 0.299 372 F C 2.358 177.998 175.800 -0.266 0.000 1.090 372 F CA 1.085 58.938 58.000 -0.244 0.000 1.307 372 F CB -0.852 38.024 39.000 -0.206 0.000 1.019 372 F HN 0.321 nan 8.300 nan 0.000 0.489 373 E N 0.233 120.416 120.200 -0.029 0.000 2.070 373 E HA -0.254 3.996 4.350 -0.167 0.000 0.197 373 E C 2.461 178.973 176.600 -0.148 0.000 1.004 373 E CA 1.220 57.632 56.400 0.020 0.000 0.805 373 E CB -0.376 29.450 29.700 0.210 0.000 0.744 373 E HN 0.352 nan 8.360 nan 0.000 0.451 374 A N 0.890 123.621 122.820 -0.148 0.000 1.883 374 A HA -0.188 4.032 4.320 -0.167 0.000 0.217 374 A C 2.516 179.964 177.584 -0.227 0.000 1.186 374 A CA 1.645 53.573 52.037 -0.182 0.000 0.624 374 A CB -0.774 18.177 19.000 -0.082 0.000 0.822 374 A HN 0.145 nan 8.150 nan 0.000 0.444 375 V N -0.785 119.015 119.914 -0.191 0.000 2.343 375 V HA -0.331 3.689 4.120 -0.167 0.000 0.247 375 V C 2.588 178.485 176.094 -0.329 0.000 1.051 375 V CA 1.993 64.175 62.300 -0.195 0.000 1.036 375 V CB -1.430 30.325 31.823 -0.114 0.000 0.654 375 V HN 0.699 nan 8.190 nan 0.000 0.451 376 C N -0.557 118.443 119.300 -0.500 0.000 2.435 376 C HA -0.145 4.215 4.460 -0.167 0.000 0.279 376 C C 2.857 177.493 174.990 -0.589 0.000 1.321 376 C CA 0.778 59.308 59.018 -0.814 0.000 1.752 376 C CB -1.042 25.851 27.740 -1.412 0.000 1.959 376 C HN 0.600 nan 8.230 nan 0.000 0.500 377 Q N 0.631 120.021 119.800 -0.683 0.000 2.049 377 Q HA -0.082 4.158 4.340 -0.167 0.000 0.198 377 Q C 2.507 178.303 176.000 -0.339 0.000 0.971 377 Q CA 1.760 57.158 55.803 -0.676 0.000 0.833 377 Q CB -0.269 27.997 28.738 -0.788 0.000 0.896 377 Q HN 0.726 nan 8.270 nan 0.000 0.434 378 A N 0.309 122.965 122.820 -0.274 0.000 1.930 378 A HA 0.222 4.442 4.320 -0.167 0.000 0.215 378 A C 1.177 178.691 177.584 -0.117 0.000 1.176 378 A CA 1.118 53.054 52.037 -0.169 0.000 0.632 378 A CB 0.177 19.091 19.000 -0.143 0.000 0.819 378 A HN 0.259 nan 8.150 nan 0.000 0.445 379 A N -0.385 122.356 122.820 -0.131 0.000 3.082 379 A HA 0.581 4.801 4.320 -0.167 0.000 0.328 379 A C -1.886 175.670 177.584 -0.047 0.000 1.089 379 A CA -0.881 51.115 52.037 -0.070 0.000 0.802 379 A CB 0.506 19.471 19.000 -0.058 0.000 1.138 379 A HN 0.153 nan 8.150 nan 0.000 0.474 380 P HA -0.089 nan 4.420 nan 0.000 0.230 380 P C 0.477 178.025 177.300 0.413 0.000 1.158 380 P CA 1.087 64.342 63.100 0.258 0.000 0.769 380 P CB 0.429 32.299 31.700 0.284 0.000 0.807 381 E N -0.648 119.677 120.200 0.209 0.000 2.489 381 E HA 0.043 4.292 4.350 -0.167 0.000 0.193 381 E C 0.954 177.657 176.600 0.172 0.000 1.057 381 E CA 0.058 56.569 56.400 0.183 0.000 0.866 381 E CB -0.383 29.378 29.700 0.103 0.000 0.916 381 E HN 0.129 nan 8.360 nan 0.000 0.500 382 R N 1.625 122.209 120.500 0.140 0.000 2.325 382 R HA 0.012 4.251 4.340 -0.167 0.000 0.323 382 R C 1.132 177.518 176.300 0.144 0.000 1.177 382 R CA -0.026 56.120 56.100 0.076 0.000 1.018 382 R CB 0.203 30.492 30.300 -0.018 0.000 1.070 382 R HN 0.088 nan 8.270 nan 0.000 0.495 383 E N 3.624 123.918 120.200 0.156 0.000 2.077 383 E HA -0.255 3.995 4.350 -0.167 0.000 0.193 383 E C 1.527 178.188 176.600 0.101 0.000 0.989 383 E CA 2.111 58.620 56.400 0.181 0.000 0.800 383 E CB 0.332 30.089 29.700 0.096 0.000 0.746 383 E HN 0.777 nan 8.360 nan 0.000 0.452 384 E N 0.569 120.780 120.200 0.019 0.000 2.160 384 E HA -0.138 4.112 4.350 -0.167 0.000 0.195 384 E C 1.951 178.469 176.600 -0.137 0.000 0.991 384 E CA 1.655 58.023 56.400 -0.053 0.000 0.810 384 E CB -0.759 28.910 29.700 -0.052 0.000 0.742 384 E HN 0.460 nan 8.360 nan 0.000 0.466 385 A N -0.570 122.172 122.820 -0.129 0.000 1.897 385 A HA 0.050 4.269 4.320 -0.167 0.000 0.215 385 A C 2.186 179.596 177.584 -0.291 0.000 1.181 385 A CA 1.339 53.227 52.037 -0.248 0.000 0.620 385 A CB -0.698 18.129 19.000 -0.287 0.000 0.821 385 A HN 0.693 nan 8.150 nan 0.000 0.443 386 W N -0.265 120.951 121.300 -0.140 0.000 2.418 386 W HA -0.024 4.504 4.660 -0.221 0.000 0.292 386 W C 2.565 178.993 176.519 -0.153 0.000 1.213 386 W CA 1.240 58.503 57.345 -0.136 0.000 1.283 386 W CB -0.052 29.366 29.460 -0.069 0.000 1.119 386 W HN 0.295 nan 8.180 nan 0.000 0.542 387 R N 0.349 120.893 120.500 0.073 0.000 2.070 387 R HA -0.159 4.081 4.340 -0.167 0.000 0.233 387 R C 2.082 178.286 176.300 -0.160 0.000 1.137 387 R CA 2.137 58.218 56.100 -0.032 0.000 0.945 387 R CB -0.691 29.579 30.300 -0.050 0.000 0.845 387 R HN -0.011 nan 8.270 nan 0.000 0.430 388 S N 1.293 116.778 115.700 -0.359 0.000 2.383 388 S HA -0.154 4.216 4.470 -0.167 0.000 0.229 388 S C 1.752 176.015 174.600 -0.561 0.000 1.030 388 S CA 1.168 58.956 58.200 -0.685 0.000 1.002 388 S CB -0.358 61.969 63.200 -1.456 0.000 0.829 388 S HN 0.286 nan 8.310 nan 0.000 0.467 389 L N 2.219 123.216 121.223 -0.376 0.000 1.989 389 L HA -0.008 4.232 4.340 -0.167 0.000 0.211 389 L C 2.314 179.185 176.870 0.001 0.000 1.071 389 L CA 2.228 57.024 54.840 -0.073 0.000 0.749 389 L CB -1.498 40.505 42.059 -0.094 0.000 0.890 389 L HN 0.296 nan 8.230 nan 0.000 0.431 390 G N -0.438 108.369 108.800 0.011 0.000 2.459 390 G HA2 -0.251 3.609 3.960 -0.167 0.000 0.217 390 G HA3 -0.251 3.609 3.960 -0.167 0.000 0.217 390 G C 1.628 176.531 174.900 0.006 0.000 1.183 390 G CA 1.113 46.239 45.100 0.043 0.000 0.776 390 G HN 0.450 nan 8.290 nan 0.000 0.552 391 L N 0.500 121.701 121.223 -0.038 0.000 2.043 391 L HA -0.138 4.101 4.340 -0.167 0.000 0.212 391 L C 3.183 180.035 176.870 -0.030 0.000 1.075 391 L CA 1.770 56.583 54.840 -0.045 0.000 0.752 391 L CB -0.950 41.062 42.059 -0.079 0.000 0.891 391 L HN 0.213 nan 8.230 nan 0.000 0.432 392 T N -1.553 112.995 114.554 -0.011 0.000 2.770 392 T HA -0.146 4.104 4.350 -0.167 0.000 0.263 392 T C 1.940 176.661 174.700 0.035 0.000 1.039 392 T CA 0.824 62.943 62.100 0.030 0.000 1.142 392 T CB -0.120 68.828 68.868 0.132 0.000 0.868 392 T HN 0.264 nan 8.240 nan 0.000 0.435 393 Q N 1.004 120.837 119.800 0.055 0.000 2.135 393 Q HA -0.005 4.235 4.340 -0.167 0.000 0.204 393 Q C 2.705 178.726 176.000 0.035 0.000 0.981 393 Q CA 1.577 57.416 55.803 0.060 0.000 0.856 393 Q CB -0.723 28.075 28.738 0.099 0.000 0.902 393 Q HN 0.587 nan 8.270 nan 0.000 0.425 394 A N 1.332 124.168 122.820 0.027 0.000 1.877 394 A HA -0.192 4.028 4.320 -0.167 0.000 0.216 394 A C 1.952 179.570 177.584 0.058 0.000 1.186 394 A CA 1.428 53.480 52.037 0.026 0.000 0.620 394 A CB -0.455 18.554 19.000 0.015 0.000 0.822 394 A HN 0.393 nan 8.150 nan 0.000 0.443 395 E N -0.498 119.729 120.200 0.045 0.000 2.265 395 E HA -0.170 4.080 4.350 -0.167 0.000 0.196 395 E C 0.804 177.469 176.600 0.109 0.000 0.996 395 E CA 0.938 57.385 56.400 0.078 0.000 0.832 395 E CB -0.175 29.433 29.700 -0.154 0.000 0.756 395 E HN 0.528 nan 8.360 nan 0.000 0.491 396 N N 0.898 119.629 118.700 0.052 0.000 2.322 396 N HA -0.056 4.584 4.740 -0.167 0.000 0.216 396 N C -0.553 174.963 175.510 0.010 0.000 1.144 396 N CA 0.202 53.274 53.050 0.036 0.000 0.830 396 N CB 0.100 38.600 38.487 0.022 0.000 1.034 396 N HN -0.077 nan 8.380 nan 0.000 0.484 397 E N -0.269 119.939 120.200 0.014 0.000 2.637 397 E HA -0.234 4.015 4.350 -0.167 0.000 0.265 397 E C -1.079 175.478 176.600 -0.072 0.000 1.073 397 E CA 0.794 57.162 56.400 -0.054 0.000 0.778 397 E CB -1.643 27.980 29.700 -0.129 0.000 1.362 397 E HN 0.478 nan 8.360 nan 0.000 0.413 398 K N 0.102 120.484 120.400 -0.031 0.000 2.842 398 K HA 0.189 4.409 4.320 -0.167 0.000 0.176 398 K C 0.000 176.589 176.600 -0.020 0.000 1.080 398 K CA -0.443 55.826 56.287 -0.030 0.000 0.954 398 K CB 0.784 33.277 32.500 -0.011 0.000 1.203 398 K HN -0.057 nan 8.250 nan 0.000 0.611 399 D N 0.868 121.248 120.400 -0.034 0.000 2.178 399 D HA -0.134 4.406 4.640 -0.167 0.000 0.201 399 D C 1.887 178.160 176.300 -0.046 0.000 0.980 399 D CA 1.316 55.291 54.000 -0.041 0.000 0.842 399 D CB 0.213 40.983 40.800 -0.051 0.000 0.948 399 D HN 0.653 nan 8.370 nan 0.000 0.472 400 G N 0.879 109.657 108.800 -0.038 0.000 2.421 400 G HA2 -0.201 3.658 3.960 -0.167 0.000 0.216 400 G HA3 -0.201 3.658 3.960 -0.167 0.000 0.216 400 G C 1.774 176.658 174.900 -0.026 0.000 1.171 400 G CA 0.260 45.339 45.100 -0.036 0.000 0.775 400 G HN 0.261 nan 8.290 nan 0.000 0.543 401 L N 0.597 121.807 121.223 -0.021 0.000 2.141 401 L HA -0.017 4.223 4.340 -0.167 0.000 0.209 401 L C 3.403 180.369 176.870 0.160 0.000 1.094 401 L CA 0.811 55.669 54.840 0.030 0.000 0.763 401 L CB -0.499 41.563 42.059 0.005 0.000 0.908 401 L HN 0.333 nan 8.230 nan 0.000 0.437 402 A N 0.931 123.797 122.820 0.077 0.000 1.845 402 A HA -0.208 4.012 4.320 -0.167 0.000 0.215 402 A C 2.189 179.795 177.584 0.037 0.000 1.195 402 A CA 1.629 53.701 52.037 0.059 0.000 0.616 402 A CB -0.692 18.311 19.000 0.004 0.000 0.832 402 A HN 0.297 nan 8.150 nan 0.000 0.443 403 I N -0.195 120.356 120.570 -0.032 0.000 2.151 403 I HA -0.314 3.756 4.170 -0.167 0.000 0.243 403 I C 2.358 178.483 176.117 0.013 0.000 1.080 403 I CA 1.631 62.885 61.300 -0.077 0.000 1.339 403 I CB -0.413 37.481 38.000 -0.177 0.000 1.039 403 I HN 0.336 nan 8.210 nan 0.000 0.409 404 I N 0.663 121.276 120.570 0.072 0.000 2.151 404 I HA -0.347 3.723 4.170 -0.167 0.000 0.243 404 I C 2.780 179.014 176.117 0.196 0.000 1.080 404 I CA 1.627 63.005 61.300 0.129 0.000 1.339 404 I CB -0.558 37.562 38.000 0.199 0.000 1.039 404 I HN 0.229 nan 8.210 nan 0.000 0.409 405 A N 0.738 123.729 122.820 0.284 0.000 1.898 405 A HA -0.132 4.088 4.320 -0.167 0.000 0.216 405 A C 2.282 179.967 177.584 0.168 0.000 1.181 405 A CA 1.358 53.588 52.037 0.321 0.000 0.620 405 A CB -0.863 18.327 19.000 0.316 0.000 0.819 405 A HN 0.387 nan 8.150 nan 0.000 0.442 406 L N -0.178 121.096 121.223 0.086 0.000 2.131 406 L HA -0.177 4.062 4.340 -0.167 0.000 0.210 406 L C 2.176 179.025 176.870 -0.035 0.000 1.092 406 L CA 0.938 55.791 54.840 0.022 0.000 0.759 406 L CB -0.577 41.481 42.059 -0.002 0.000 0.903 406 L HN 0.346 nan 8.230 nan 0.000 0.435 407 N N -0.902 117.761 118.700 -0.062 0.000 2.244 407 N HA -0.170 4.470 4.740 -0.167 0.000 0.183 407 N C 1.796 177.146 175.510 -0.266 0.000 1.016 407 N CA 1.003 53.973 53.050 -0.133 0.000 0.866 407 N CB -0.258 38.148 38.487 -0.135 0.000 0.980 407 N HN 0.434 nan 8.380 nan 0.000 0.430 408 H N 0.564 119.398 119.070 -0.393 0.000 2.321 408 H HA -0.008 4.429 4.556 -0.198 0.000 0.300 408 H C 1.872 176.948 175.328 -0.421 0.000 1.087 408 H CA 1.499 57.150 56.048 -0.661 0.000 1.319 408 H CB -0.105 28.646 29.762 -1.684 0.000 1.379 408 H HN 0.218 nan 8.280 nan 0.000 0.501 409 A N 1.467 124.216 122.820 -0.118 0.000 1.902 409 A HA -0.196 4.024 4.320 -0.167 0.000 0.217 409 A C 2.493 180.039 177.584 -0.064 0.000 1.181 409 A CA 1.658 53.688 52.037 -0.012 0.000 0.623 409 A CB -0.541 18.483 19.000 0.041 0.000 0.818 409 A HN 0.379 nan 8.150 nan 0.000 0.443 410 R N -1.250 119.191 120.500 -0.098 0.000 2.092 410 R HA -0.146 4.094 4.340 -0.167 0.000 0.231 410 R C 2.020 178.289 176.300 -0.053 0.000 1.119 410 R CA 1.955 57.994 56.100 -0.102 0.000 0.970 410 R CB -0.363 29.893 30.300 -0.072 0.000 0.864 410 R HN 0.416 nan 8.270 nan 0.000 0.440 411 M N 1.014 120.566 119.600 -0.080 0.000 2.117 411 M HA -0.063 4.317 4.480 -0.167 0.000 0.262 411 M C 1.844 178.123 176.300 -0.034 0.000 1.065 411 M CA 1.644 56.905 55.300 -0.065 0.000 1.114 411 M CB -0.169 32.363 32.600 -0.114 0.000 1.361 411 M HN 0.247 nan 8.290 nan 0.000 0.408 412 L N -1.149 120.056 121.223 -0.031 0.000 2.217 412 L HA -0.013 4.227 4.340 -0.167 0.000 0.211 412 L C 0.201 177.076 176.870 0.009 0.000 1.107 412 L CA 0.584 55.428 54.840 0.006 0.000 0.783 412 L CB -0.232 41.853 42.059 0.043 0.000 0.919 412 L HN 0.263 nan 8.230 nan 0.000 0.442 413 D N -0.915 119.482 120.400 -0.005 0.000 2.337 413 D HA 0.140 4.679 4.640 -0.167 0.000 0.238 413 D C -2.070 174.224 176.300 -0.011 0.000 1.331 413 D CA -1.572 52.426 54.000 -0.003 0.000 0.967 413 D CB 1.325 42.122 40.800 -0.005 0.000 1.382 413 D HN -0.184 nan 8.370 nan 0.000 0.549 414 P HA -0.004 nan 4.420 nan 0.000 0.239 414 P C 0.748 178.167 177.300 0.199 0.000 1.184 414 P CA 0.633 63.792 63.100 0.099 0.000 0.760 414 P CB 0.055 31.810 31.700 0.090 0.000 0.884 415 K N -0.426 120.031 120.400 0.095 0.000 2.373 415 K HA 0.077 4.297 4.320 -0.167 0.000 0.202 415 K C 0.489 177.118 176.600 0.050 0.000 1.025 415 K CA -0.026 56.317 56.287 0.093 0.000 1.115 415 K CB -0.590 31.929 32.500 0.033 0.000 0.858 415 K HN 0.001 nan 8.250 nan 0.000 0.525 416 D N 1.271 121.662 120.400 -0.015 0.000 2.359 416 D HA 0.062 4.601 4.640 -0.167 0.000 0.250 416 D C 1.264 177.543 176.300 -0.036 0.000 1.264 416 D CA -0.538 53.436 54.000 -0.042 0.000 0.911 416 D CB 0.432 41.189 40.800 -0.073 0.000 1.056 416 D HN 0.470 nan 8.370 nan 0.000 0.499 417 I N 1.594 122.203 120.570 0.065 0.000 2.676 417 I HA -0.035 4.034 4.170 -0.167 0.000 0.259 417 I C 1.779 178.071 176.117 0.292 0.000 1.194 417 I CA 0.552 61.965 61.300 0.188 0.000 1.473 417 I CB 0.022 38.021 38.000 -0.002 0.000 1.096 417 I HN 0.241 nan 8.210 nan 0.000 0.443 418 A N 1.296 124.207 122.820 0.152 0.000 2.015 418 A HA -0.031 4.189 4.320 -0.167 0.000 0.219 418 A C 2.371 179.994 177.584 0.066 0.000 1.163 418 A CA 1.753 53.864 52.037 0.123 0.000 0.646 418 A CB -0.867 18.167 19.000 0.057 0.000 0.806 418 A HN 0.358 nan 8.150 nan 0.000 0.448 419 V N -0.585 119.321 119.914 -0.013 0.000 2.323 419 V HA -0.244 3.775 4.120 -0.167 0.000 0.244 419 V C 2.272 178.342 176.094 -0.040 0.000 1.041 419 V CA 2.273 64.524 62.300 -0.082 0.000 1.025 419 V CB -1.047 30.661 31.823 -0.193 0.000 0.656 419 V HN 0.753 nan 8.190 nan 0.000 0.451 420 H N 0.147 119.300 119.070 0.139 0.000 2.353 420 H HA -0.076 4.380 4.556 -0.166 0.000 0.300 420 H C 2.299 177.715 175.328 0.147 0.000 1.090 420 H CA 1.458 57.607 56.048 0.168 0.000 1.327 420 H CB -0.257 29.641 29.762 0.227 0.000 1.383 420 H HN 0.452 nan 8.280 nan 0.000 0.508 421 A N 1.164 124.151 122.820 0.278 0.000 1.883 421 A HA -0.201 4.019 4.320 -0.167 0.000 0.217 421 A C 2.538 180.103 177.584 -0.032 0.000 1.186 421 A CA 1.782 53.805 52.037 -0.024 0.000 0.624 421 A CB -1.151 17.806 19.000 -0.071 0.000 0.822 421 A HN 0.486 nan 8.150 nan 0.000 0.444 422 A N -0.663 122.164 122.820 0.011 0.000 1.930 422 A HA 0.035 4.255 4.320 -0.167 0.000 0.217 422 A C 2.182 179.756 177.584 -0.016 0.000 1.175 422 A CA 1.367 53.398 52.037 -0.010 0.000 0.627 422 A CB -0.559 18.436 19.000 -0.009 0.000 0.815 422 A HN 0.467 nan 8.150 nan 0.000 0.443 423 L N -0.696 120.538 121.223 0.018 0.000 2.042 423 L HA -0.231 4.009 4.340 -0.167 0.000 0.210 423 L C 3.121 180.041 176.870 0.083 0.000 1.076 423 L CA 1.149 56.003 54.840 0.023 0.000 0.749 423 L CB -0.504 41.640 42.059 0.141 0.000 0.893 423 L HN 0.445 nan 8.230 nan 0.000 0.432 424 A N -0.564 122.314 122.820 0.096 0.000 1.908 424 A HA -0.173 4.047 4.320 -0.167 0.000 0.218 424 A C 2.320 179.916 177.584 0.021 0.000 1.181 424 A CA 1.967 54.043 52.037 0.066 0.000 0.627 424 A CB -0.832 18.155 19.000 -0.022 0.000 0.818 424 A HN 0.215 nan 8.150 nan 0.000 0.445 425 V N -0.404 119.497 119.914 -0.022 0.000 2.270 425 V HA -0.206 3.814 4.120 -0.167 0.000 0.245 425 V C 2.812 178.890 176.094 -0.027 0.000 1.043 425 V CA 2.381 64.664 62.300 -0.028 0.000 1.014 425 V CB -0.811 30.996 31.823 -0.027 0.000 0.645 425 V HN 0.563 nan 8.190 nan 0.000 0.447 426 S N -1.402 114.262 115.700 -0.060 0.000 2.382 426 S HA -0.191 4.178 4.470 -0.167 0.000 0.228 426 S C 1.913 176.448 174.600 -0.108 0.000 1.027 426 S CA 1.138 59.275 58.200 -0.104 0.000 0.991 426 S CB -0.418 62.686 63.200 -0.159 0.000 0.823 426 S HN 0.623 nan 8.310 nan 0.000 0.469 427 H N 1.323 120.386 119.070 -0.011 0.000 2.389 427 H HA -0.002 4.461 4.556 -0.155 0.000 0.299 427 H C 2.409 177.719 175.328 -0.031 0.000 1.081 427 H CA 1.621 57.665 56.048 -0.008 0.000 1.345 427 H CB -0.780 28.988 29.762 0.011 0.000 1.393 427 H HN 0.334 nan 8.280 nan 0.000 0.520 428 T N 1.505 116.104 114.554 0.076 0.000 2.708 428 T HA -0.125 4.124 4.350 -0.167 0.000 0.266 428 T C 1.900 176.503 174.700 -0.162 0.000 1.037 428 T CA 1.228 63.322 62.100 -0.011 0.000 1.146 428 T CB -0.098 68.768 68.868 -0.004 0.000 0.865 428 T HN 0.376 nan 8.240 nan 0.000 0.435 429 N N 1.219 119.845 118.700 -0.123 0.000 2.149 429 N HA -0.083 4.557 4.740 -0.167 0.000 0.188 429 N C 1.630 176.974 175.510 -0.276 0.000 1.019 429 N CA 0.886 53.831 53.050 -0.177 0.000 0.857 429 N CB -0.200 38.248 38.487 -0.066 0.000 0.997 429 N HN 0.417 nan 8.380 nan 0.000 0.426 430 E N 0.116 120.233 120.200 -0.138 0.000 2.489 430 E HA -0.010 4.240 4.350 -0.167 0.000 0.193 430 E C -0.482 176.163 176.600 0.076 0.000 1.057 430 E CA -0.116 56.278 56.400 -0.010 0.000 0.866 430 E CB -0.282 29.451 29.700 0.055 0.000 0.916 430 E HN 0.475 nan 8.360 nan 0.000 0.500 431 H N 0.251 119.388 119.070 0.111 0.000 2.692 431 H HA -0.140 4.317 4.556 -0.166 0.000 0.316 431 H C -0.469 174.923 175.328 0.107 0.000 1.176 431 H CA 0.483 56.598 56.048 0.112 0.000 1.142 431 H CB -1.965 27.849 29.762 0.087 0.000 1.475 431 H HN 0.029 nan 8.280 nan 0.000 0.423 432 N N 0.293 119.099 118.700 0.176 0.000 3.083 432 N HA 0.385 5.025 4.740 -0.167 0.000 0.260 432 N C 1.109 176.668 175.510 0.082 0.000 1.163 432 N CA 0.583 53.701 53.050 0.115 0.000 1.060 432 N CB 0.998 39.559 38.487 0.123 0.000 1.345 432 N HN 0.569 nan 8.380 nan 0.000 0.515 433 A N 2.067 124.975 122.820 0.146 0.000 1.865 433 A HA -0.206 4.014 4.320 -0.167 0.000 0.217 433 A C 2.032 179.697 177.584 0.135 0.000 1.191 433 A CA 1.241 53.414 52.037 0.226 0.000 0.623 433 A CB -0.243 18.986 19.000 0.381 0.000 0.826 433 A HN 0.507 nan 8.150 nan 0.000 0.444 434 N N 0.074 118.821 118.700 0.079 0.000 2.084 434 N HA -0.155 4.485 4.740 -0.167 0.000 0.190 434 N C 2.015 177.492 175.510 -0.054 0.000 1.030 434 N CA 1.528 54.595 53.050 0.029 0.000 0.849 434 N CB -0.354 38.138 38.487 0.008 0.000 1.012 434 N HN 0.485 nan 8.380 nan 0.000 0.423 435 A N 1.189 123.908 122.820 -0.169 0.000 1.933 435 A HA 0.021 4.241 4.320 -0.167 0.000 0.218 435 A C 2.383 179.813 177.584 -0.257 0.000 1.175 435 A CA 1.717 53.528 52.037 -0.377 0.000 0.628 435 A CB -0.584 17.851 19.000 -0.941 0.000 0.814 435 A HN 0.355 nan 8.150 nan 0.000 0.444 436 A N -0.130 122.622 122.820 -0.112 0.000 1.873 436 A HA -0.017 4.202 4.320 -0.167 0.000 0.215 436 A C 2.142 179.722 177.584 -0.006 0.000 1.186 436 A CA 1.479 53.534 52.037 0.029 0.000 0.616 436 A CB -0.593 18.447 19.000 0.066 0.000 0.823 436 A HN 0.469 nan 8.150 nan 0.000 0.442 437 L N -0.763 120.448 121.223 -0.020 0.000 2.093 437 L HA -0.141 4.099 4.340 -0.167 0.000 0.208 437 L C 3.052 179.900 176.870 -0.036 0.000 1.085 437 L CA 0.919 55.734 54.840 -0.042 0.000 0.755 437 L CB -0.573 41.475 42.059 -0.020 0.000 0.904 437 L HN 0.415 nan 8.230 nan 0.000 0.435 438 A N -0.385 122.417 122.820 -0.029 0.000 1.933 438 A HA -0.195 4.024 4.320 -0.167 0.000 0.218 438 A C 2.523 180.099 177.584 -0.015 0.000 1.175 438 A CA 2.173 54.192 52.037 -0.029 0.000 0.628 438 A CB -0.572 18.407 19.000 -0.035 0.000 0.814 438 A HN 0.384 nan 8.150 nan 0.000 0.444 439 S N -0.154 115.564 115.700 0.031 0.000 2.368 439 S HA -0.052 4.318 4.470 -0.167 0.000 0.224 439 S C 1.830 176.489 174.600 0.097 0.000 1.029 439 S CA 1.344 59.606 58.200 0.103 0.000 0.988 439 S CB -0.441 62.867 63.200 0.179 0.000 0.838 439 S HN 0.504 nan 8.310 nan 0.000 0.462 440 L N 1.054 122.302 121.223 0.042 0.000 2.046 440 L HA -0.091 4.149 4.340 -0.167 0.000 0.208 440 L C 2.785 179.712 176.870 0.096 0.000 1.077 440 L CA 1.288 56.154 54.840 0.044 0.000 0.747 440 L CB -0.424 41.584 42.059 -0.085 0.000 0.896 440 L HN 0.242 nan 8.230 nan 0.000 0.432 441 R N 0.208 120.708 120.500 -0.000 0.000 2.081 441 R HA -0.173 4.067 4.340 -0.167 0.000 0.235 441 R C 2.296 178.557 176.300 -0.064 0.000 1.131 441 R CA 1.472 57.553 56.100 -0.032 0.000 0.960 441 R CB -0.215 30.052 30.300 -0.056 0.000 0.856 441 R HN 0.354 nan 8.270 nan 0.000 0.436 442 A N -0.074 122.666 122.820 -0.134 0.000 1.969 442 A HA -0.193 4.026 4.320 -0.167 0.000 0.218 442 A C 1.837 179.218 177.584 -0.339 0.000 1.169 442 A CA 1.129 52.946 52.037 -0.367 0.000 0.635 442 A CB -0.910 17.671 19.000 -0.699 0.000 0.810 442 A HN 0.725 nan 8.150 nan 0.000 0.445 443 W N 0.255 121.417 121.300 -0.230 0.000 2.358 443 W HA -0.151 4.408 4.660 -0.169 0.000 0.303 443 W C 1.664 178.165 176.519 -0.030 0.000 1.208 443 W CA 1.851 59.175 57.345 -0.036 0.000 1.274 443 W CB -0.245 29.219 29.460 0.007 0.000 1.138 443 W HN 0.284 nan 8.180 nan 0.000 0.515 444 L N 0.408 121.571 121.223 -0.100 0.000 2.049 444 L HA -0.019 4.221 4.340 -0.167 0.000 0.203 444 L C 2.290 179.029 176.870 -0.218 0.000 1.074 444 L CA 1.879 56.524 54.840 -0.325 0.000 0.749 444 L CB -0.889 41.105 42.059 -0.109 0.000 0.907 444 L HN 0.037 nan 8.230 nan 0.000 0.439 445 L N -1.113 120.026 121.223 -0.139 0.000 2.376 445 L HA -0.042 4.197 4.340 -0.167 0.000 0.219 445 L C 2.120 178.929 176.870 -0.103 0.000 1.133 445 L CA 0.535 55.319 54.840 -0.093 0.000 0.816 445 L CB -0.504 41.507 42.059 -0.080 0.000 0.933 445 L HN 0.190 nan 8.230 nan 0.000 0.449 446 S N -0.834 114.780 115.700 -0.143 0.000 2.555 446 S HA -0.045 4.325 4.470 -0.167 0.000 0.230 446 S C 0.701 175.236 174.600 -0.109 0.000 0.978 446 S CA 0.551 58.692 58.200 -0.098 0.000 0.934 446 S CB -0.178 63.001 63.200 -0.034 0.000 0.766 446 S HN 0.453 nan 8.310 nan 0.000 0.533 447 Q N 0.907 120.617 119.800 -0.150 0.000 2.303 447 Q HA 0.215 4.454 4.340 -0.167 0.000 0.257 447 Q C -1.976 173.937 176.000 -0.145 0.000 0.941 447 Q CA -2.274 53.431 55.803 -0.163 0.000 0.931 447 Q CB 1.169 29.792 28.738 -0.191 0.000 1.215 447 Q HN 0.022 nan 8.270 nan 0.000 0.437 448 P HA -0.285 nan 4.420 nan 0.000 0.218 448 P C 1.149 178.343 177.300 -0.178 0.000 1.148 448 P CA 1.232 64.256 63.100 -0.127 0.000 0.822 448 P CB 0.247 31.881 31.700 -0.110 0.000 0.784 449 Q N -1.357 118.265 119.800 -0.297 0.000 2.197 449 Q HA -0.226 4.014 4.340 -0.167 0.000 0.207 449 Q C 0.881 176.580 176.000 -0.501 0.000 0.984 449 Q CA 1.754 57.269 55.803 -0.481 0.000 0.869 449 Q CB -0.312 27.969 28.738 -0.762 0.000 0.906 449 Q HN 0.264 nan 8.270 nan 0.000 0.426 450 Y N -0.344 119.881 120.300 -0.126 0.000 2.426 450 Y HA 0.138 4.588 4.550 -0.168 0.000 0.249 450 Y C 1.713 177.549 175.900 -0.105 0.000 1.103 450 Y CA 0.310 58.337 58.100 -0.122 0.000 1.256 450 Y CB 0.149 38.506 38.460 -0.172 0.000 1.208 450 Y HN 0.348 nan 8.280 nan 0.000 0.519 451 E N 0.606 120.811 120.200 0.008 0.000 2.267 451 E HA -0.168 4.082 4.350 -0.167 0.000 0.197 451 E C 1.253 177.846 176.600 -0.012 0.000 0.998 451 E CA 1.008 57.399 56.400 -0.016 0.000 0.830 451 E CB -0.261 29.413 29.700 -0.042 0.000 0.751 451 E HN 0.458 nan 8.360 nan 0.000 0.491 475 F N 2.936 122.747 119.950 -0.231 0.000 2.423 475 F HA 0.508 4.933 4.527 -0.170 0.000 0.356 475 F C 1.241 176.948 175.800 -0.155 0.000 1.170 475 F CA -0.180 57.629 58.000 -0.319 0.000 1.163 475 F CB 0.311 38.887 39.000 -0.706 0.000 1.318 475 F HN 0.724 nan 8.300 nan 0.000 0.569 476 F N 3.514 123.100 119.950 -0.606 0.000 2.216 476 F HA -0.013 4.414 4.527 -0.167 0.000 0.300 476 F C 1.959 177.495 175.800 -0.440 0.000 1.085 476 F CA 1.382 59.138 58.000 -0.407 0.000 1.326 476 F CB -1.199 37.627 39.000 -0.291 0.000 1.027 476 F HN 0.650 nan 8.300 nan 0.000 0.497 477 A N -0.712 121.648 122.820 -0.767 0.000 2.066 477 A HA 0.466 4.686 4.320 -0.167 0.000 0.218 477 A C 1.406 178.915 177.584 -0.125 0.000 1.157 477 A CA 1.382 53.175 52.037 -0.407 0.000 0.670 477 A CB -0.740 18.038 19.000 -0.371 0.000 0.804 477 A HN 1.897 nan 8.150 nan 0.000 0.453 478 A N -1.504 121.311 122.820 -0.009 0.000 3.068 478 A HA 0.537 4.756 4.320 -0.167 0.000 0.269 478 A C -2.085 175.715 177.584 0.361 0.000 1.259 478 A CA -0.449 51.726 52.037 0.229 0.000 0.938 478 A CB 0.106 19.286 19.000 0.300 0.000 1.433 478 A HN 0.050 nan 8.150 nan 0.000 0.664 479 P HA -0.148 nan 4.420 nan 0.000 0.214 479 P C 1.192 178.625 177.300 0.221 0.000 1.163 479 P CA 1.834 65.055 63.100 0.203 0.000 0.883 479 P CB 0.144 31.895 31.700 0.085 0.000 0.788 480 N N -1.060 117.729 118.700 0.147 0.000 2.250 480 N HA -0.089 4.551 4.740 -0.167 0.000 0.181 480 N C 1.600 177.173 175.510 0.106 0.000 1.017 480 N CA 0.516 53.633 53.050 0.111 0.000 0.866 480 N CB -0.352 38.175 38.487 0.067 0.000 0.985 480 N HN 0.110 nan 8.380 nan 0.000 0.429 481 E N 0.186 120.455 120.200 0.116 0.000 2.118 481 E HA -0.206 4.043 4.350 -0.167 0.000 0.195 481 E C 1.402 178.044 176.600 0.071 0.000 0.992 481 E CA 0.856 57.305 56.400 0.081 0.000 0.804 481 E CB -0.215 29.538 29.700 0.088 0.000 0.741 481 E HN 0.478 nan 8.360 nan 0.000 0.458 482 Y N 0.589 120.895 120.300 0.010 0.000 2.163 482 Y HA -0.222 4.227 4.550 -0.169 0.000 0.288 482 Y C 2.679 178.546 175.900 -0.054 0.000 1.136 482 Y CA 2.647 60.697 58.100 -0.083 0.000 1.147 482 Y CB -0.432 37.965 38.460 -0.105 0.000 0.987 482 Y HN 0.003 nan 8.280 nan 0.000 0.509 483 R N 1.017 121.608 120.500 0.152 0.000 2.083 483 R HA -0.223 4.017 4.340 -0.167 0.000 0.237 483 R C 2.169 178.446 176.300 -0.039 0.000 1.137 483 R CA 2.027 58.168 56.100 0.069 0.000 0.951 483 R CB -1.700 28.669 30.300 0.115 0.000 0.851 483 R HN 0.713 nan 8.270 nan 0.000 0.434 484 E N -0.360 119.824 120.200 -0.027 0.000 2.038 484 E HA -0.198 4.052 4.350 -0.167 0.000 0.195 484 E C 2.179 178.720 176.600 -0.099 0.000 1.000 484 E CA 1.647 58.019 56.400 -0.047 0.000 0.803 484 E CB -0.394 29.290 29.700 -0.028 0.000 0.750 484 E HN 0.603 nan 8.360 nan 0.000 0.448 485 C N 0.541 119.747 119.300 -0.156 0.000 2.413 485 C HA -0.111 4.249 4.460 -0.167 0.000 0.276 485 C C 2.869 177.702 174.990 -0.262 0.000 1.236 485 C CA 1.120 60.008 59.018 -0.217 0.000 1.735 485 C CB -1.125 26.444 27.740 -0.287 0.000 2.031 485 C HN 0.503 nan 8.230 nan 0.000 0.474 486 R N 0.122 120.418 120.500 -0.340 0.000 2.091 486 R HA -0.160 4.080 4.340 -0.167 0.000 0.238 486 R C 2.049 178.348 176.300 -0.003 0.000 1.136 486 R CA 2.205 58.164 56.100 -0.234 0.000 0.959 486 R CB -0.513 29.643 30.300 -0.240 0.000 0.856 486 R HN 0.517 nan 8.270 nan 0.000 0.437 487 T N 1.330 115.862 114.554 -0.037 0.000 2.737 487 T HA -0.073 4.176 4.350 -0.167 0.000 0.265 487 T C 1.819 176.512 174.700 -0.013 0.000 1.038 487 T CA 1.279 63.379 62.100 0.000 0.000 1.144 487 T CB -0.128 68.729 68.868 -0.018 0.000 0.866 487 T HN 0.153 nan 8.240 nan 0.000 0.434 488 L N 0.486 121.674 121.223 -0.059 0.000 2.012 488 L HA -0.109 4.130 4.340 -0.167 0.000 0.210 488 L C 2.523 179.321 176.870 -0.121 0.000 1.073 488 L CA 1.337 56.130 54.840 -0.079 0.000 0.748 488 L CB -0.651 41.355 42.059 -0.088 0.000 0.891 488 L HN 0.255 nan 8.230 nan 0.000 0.431 489 L N -1.288 119.837 121.223 -0.165 0.000 2.046 489 L HA -0.254 3.986 4.340 -0.167 0.000 0.208 489 L C 2.532 179.239 176.870 -0.271 0.000 1.077 489 L CA 1.365 56.053 54.840 -0.254 0.000 0.747 489 L CB -0.731 41.125 42.059 -0.338 0.000 0.896 489 L HN 0.285 nan 8.230 nan 0.000 0.432 490 H N -0.731 118.251 119.070 -0.147 0.000 2.387 490 H HA -0.090 4.366 4.556 -0.167 0.000 0.299 490 H C 2.254 177.535 175.328 -0.079 0.000 1.090 490 H CA 1.258 57.246 56.048 -0.100 0.000 1.332 490 H CB -0.041 29.683 29.762 -0.063 0.000 1.386 490 H HN 0.359 nan 8.280 nan 0.000 0.516 491 A N 0.619 123.460 122.820 0.034 0.000 1.969 491 A HA -0.058 4.162 4.320 -0.167 0.000 0.218 491 A C 2.457 180.034 177.584 -0.011 0.000 1.169 491 A CA 1.346 53.389 52.037 0.011 0.000 0.635 491 A CB -0.827 18.174 19.000 0.001 0.000 0.810 491 A HN 0.469 nan 8.150 nan 0.000 0.445 492 A N -0.806 121.963 122.820 -0.084 0.000 1.929 492 A HA 0.064 4.284 4.320 -0.167 0.000 0.216 492 A C 2.004 179.544 177.584 -0.074 0.000 1.176 492 A CA 1.480 53.437 52.037 -0.133 0.000 0.628 492 A CB -0.481 18.216 19.000 -0.506 0.000 0.816 492 A HN 0.460 nan 8.150 nan 0.000 0.444 493 L N 0.104 121.252 121.223 -0.126 0.000 2.191 493 L HA -0.063 4.177 4.340 -0.167 0.000 0.212 493 L C 2.749 179.608 176.870 -0.019 0.000 1.103 493 L CA 2.398 57.169 54.840 -0.115 0.000 0.769 493 L CB -0.774 41.166 42.059 -0.198 0.000 0.908 493 L HN 0.564 nan 8.230 nan 0.000 0.438 494 E N -1.051 119.155 120.200 0.010 0.000 2.152 494 E HA -0.182 4.068 4.350 -0.167 0.000 0.192 494 E C 1.990 178.615 176.600 0.041 0.000 0.983 494 E CA 1.659 58.077 56.400 0.031 0.000 0.818 494 E CB -0.689 29.031 29.700 0.033 0.000 0.758 494 E HN 0.644 nan 8.360 nan 0.000 0.467 495 M N -0.213 119.423 119.600 0.060 0.000 2.476 495 M HA 0.156 4.535 4.480 -0.167 0.000 0.262 495 M C 0.821 177.173 176.300 0.087 0.000 1.111 495 M CA 0.494 55.841 55.300 0.078 0.000 1.127 495 M CB 0.691 33.362 32.600 0.118 0.000 1.376 495 M HN 0.085 nan 8.290 nan 0.000 0.465 496 N N -0.309 118.455 118.700 0.106 0.000 2.751 496 N HA 0.207 4.847 4.740 -0.167 0.000 0.234 496 N C -2.475 173.077 175.510 0.071 0.000 1.403 496 N CA -1.009 52.104 53.050 0.104 0.000 0.747 496 N CB 0.973 39.571 38.487 0.184 0.000 1.326 496 N HN -0.175 nan 8.380 nan 0.000 0.532 497 P HA 0.046 nan 4.420 nan 0.000 0.220 497 P C -0.125 177.248 177.300 0.121 0.000 1.148 497 P CA 1.238 64.374 63.100 0.061 0.000 0.803 497 P CB 0.330 32.069 31.700 0.065 0.000 0.782 498 N N -0.874 117.898 118.700 0.119 0.000 2.467 498 N HA 0.048 4.688 4.740 -0.167 0.000 0.278 498 N C -0.606 174.998 175.510 0.156 0.000 1.306 498 N CA -0.173 52.972 53.050 0.159 0.000 0.905 498 N CB -0.058 38.486 38.487 0.096 0.000 1.236 498 N HN -0.061 nan 8.380 nan 0.000 0.509 499 D N 0.627 121.115 120.400 0.146 0.000 2.339 499 D HA 0.204 4.744 4.640 -0.167 0.000 0.241 499 D C 0.910 177.319 176.300 0.181 0.000 1.183 499 D CA -0.256 53.830 54.000 0.143 0.000 0.859 499 D CB 1.273 42.161 40.800 0.147 0.000 1.067 499 D HN 0.272 nan 8.370 nan 0.000 0.484 500 A N 4.516 127.433 122.820 0.162 0.000 1.969 500 A HA -0.174 4.045 4.320 -0.167 0.000 0.218 500 A C 1.869 179.513 177.584 0.100 0.000 1.169 500 A CA 1.039 53.158 52.037 0.136 0.000 0.635 500 A CB -0.161 18.877 19.000 0.063 0.000 0.810 500 A HN 0.562 nan 8.150 nan 0.000 0.445 501 Q N -0.289 119.584 119.800 0.122 0.000 2.172 501 Q HA 0.032 4.272 4.340 -0.167 0.000 0.200 501 Q C 2.101 178.099 176.000 -0.002 0.000 0.964 501 Q CA 0.805 56.667 55.803 0.099 0.000 0.855 501 Q CB -0.393 28.544 28.738 0.332 0.000 0.918 501 Q HN 0.719 nan 8.270 nan 0.000 0.444 502 L N -0.111 121.161 121.223 0.082 0.000 2.027 502 L HA -0.183 4.057 4.340 -0.167 0.000 0.206 502 L C 2.453 179.185 176.870 -0.230 0.000 1.074 502 L CA 1.097 55.892 54.840 -0.075 0.000 0.745 502 L CB -0.627 41.344 42.059 -0.147 0.000 0.898 502 L HN 0.312 nan 8.230 nan 0.000 0.433 503 H N -0.202 118.811 119.070 -0.096 0.000 2.352 503 H HA -0.118 4.338 4.556 -0.168 0.000 0.299 503 H C 2.259 177.500 175.328 -0.144 0.000 1.097 503 H CA 1.550 57.531 56.048 -0.112 0.000 1.311 503 H CB -0.053 29.665 29.762 -0.074 0.000 1.377 503 H HN 0.358 nan 8.280 nan 0.000 0.504 504 A N 0.570 123.366 122.820 -0.040 0.000 1.877 504 A HA -0.154 4.066 4.320 -0.167 0.000 0.216 504 A C 2.747 180.194 177.584 -0.229 0.000 1.186 504 A CA 1.796 53.759 52.037 -0.123 0.000 0.620 504 A CB -0.608 18.312 19.000 -0.133 0.000 0.822 504 A HN 0.337 nan 8.150 nan 0.000 0.443 505 S N -0.147 115.328 115.700 -0.374 0.000 2.368 505 S HA -0.101 4.268 4.470 -0.167 0.000 0.225 505 S C 1.817 176.185 174.600 -0.387 0.000 1.030 505 S CA 1.394 59.297 58.200 -0.494 0.000 0.999 505 S CB -0.454 62.278 63.200 -0.780 0.000 0.844 505 S HN 0.489 nan 8.310 nan 0.000 0.459 506 L N 1.016 122.023 121.223 -0.361 0.000 2.083 506 L HA -0.098 4.141 4.340 -0.167 0.000 0.209 506 L C 2.705 179.389 176.870 -0.311 0.000 1.083 506 L CA 1.128 55.700 54.840 -0.445 0.000 0.752 506 L CB -1.021 40.805 42.059 -0.390 0.000 0.899 506 L HN 0.437 nan 8.230 nan 0.000 0.433 507 G N -0.554 108.174 108.800 -0.120 0.000 2.446 507 G HA2 -0.228 3.632 3.960 -0.167 0.000 0.217 507 G HA3 -0.228 3.632 3.960 -0.167 0.000 0.217 507 G C 1.558 176.434 174.900 -0.040 0.000 1.168 507 G CA 1.041 46.135 45.100 -0.010 0.000 0.771 507 G HN 0.215 nan 8.290 nan 0.000 0.551 508 V N 0.771 120.609 119.914 -0.127 0.000 2.261 508 V HA -0.144 3.876 4.120 -0.167 0.000 0.246 508 V C 2.691 178.710 176.094 -0.124 0.000 1.047 508 V CA 1.685 63.918 62.300 -0.112 0.000 1.015 508 V CB -0.627 31.098 31.823 -0.165 0.000 0.642 508 V HN 0.355 nan 8.190 nan 0.000 0.446 509 L N -0.738 120.340 121.223 -0.243 0.000 2.013 509 L HA -0.239 4.001 4.340 -0.167 0.000 0.212 509 L C 2.363 179.148 176.870 -0.141 0.000 1.073 509 L CA 2.270 56.926 54.840 -0.307 0.000 0.753 509 L CB -0.643 41.068 42.059 -0.579 0.000 0.890 509 L HN 0.343 nan 8.230 nan 0.000 0.432 510 Y N -0.295 119.968 120.300 -0.063 0.000 2.314 510 Y HA -0.115 4.335 4.550 -0.167 0.000 0.293 510 Y C 2.606 178.448 175.900 -0.096 0.000 1.129 510 Y CA 0.832 58.913 58.100 -0.032 0.000 1.201 510 Y CB -0.978 37.468 38.460 -0.024 0.000 0.999 510 Y HN 0.349 nan 8.280 nan 0.000 0.541 511 N N 0.130 118.880 118.700 0.083 0.000 2.104 511 N HA -0.185 4.455 4.740 -0.167 0.000 0.190 511 N C 1.918 177.439 175.510 0.020 0.000 1.024 511 N CA 1.202 54.282 53.050 0.050 0.000 0.853 511 N CB -0.398 38.177 38.487 0.147 0.000 1.008 511 N HN 0.269 nan 8.380 nan 0.000 0.424 512 L N 1.507 122.752 121.223 0.036 0.000 2.042 512 L HA -0.126 4.114 4.340 -0.167 0.000 0.210 512 L C 2.051 178.992 176.870 0.119 0.000 1.076 512 L CA 1.649 56.528 54.840 0.065 0.000 0.749 512 L CB -0.663 41.374 42.059 -0.038 0.000 0.893 512 L HN 0.141 nan 8.230 nan 0.000 0.432 513 S N -1.547 114.170 115.700 0.028 0.000 2.634 513 S HA 0.088 4.458 4.470 -0.167 0.000 0.221 513 S C 0.655 175.227 174.600 -0.047 0.000 0.952 513 S CA 0.124 58.359 58.200 0.058 0.000 0.930 513 S CB -0.605 62.533 63.200 -0.103 0.000 0.780 513 S HN 0.588 nan 8.310 nan 0.000 0.498 514 N N 1.932 120.486 118.700 -0.244 0.000 2.747 514 N HA -0.132 4.508 4.740 -0.167 0.000 0.249 514 N C -1.278 173.835 175.510 -0.661 0.000 1.107 514 N CA 0.636 53.276 53.050 -0.684 0.000 0.707 514 N CB -2.064 36.285 38.487 -0.230 0.000 1.054 514 N HN 0.578 nan 8.380 nan 0.000 0.555 515 N N 0.620 119.065 118.700 -0.426 0.000 3.234 515 N HA 0.125 4.765 4.740 -0.167 0.000 0.272 515 N C 0.509 175.906 175.510 -0.189 0.000 1.254 515 N CA -0.192 52.712 53.050 -0.244 0.000 1.087 515 N CB 0.013 38.390 38.487 -0.184 0.000 1.356 515 N HN 0.262 nan 8.380 nan 0.000 0.511 516 Y N 0.667 120.975 120.300 0.013 0.000 2.439 516 Y HA -0.137 4.312 4.550 -0.169 0.000 0.292 516 Y C 2.120 178.013 175.900 -0.012 0.000 1.130 516 Y CA 0.627 58.737 58.100 0.016 0.000 1.254 516 Y CB 0.076 38.545 38.460 0.017 0.000 1.000 516 Y HN 0.372 nan 8.280 nan 0.000 0.554 517 D N -1.275 119.179 120.400 0.089 0.000 2.103 517 D HA -0.122 4.418 4.640 -0.167 0.000 0.199 517 D C 1.916 178.202 176.300 -0.023 0.000 0.978 517 D CA 1.539 55.554 54.000 0.025 0.000 0.829 517 D CB -0.818 39.981 40.800 -0.000 0.000 0.981 517 D HN 0.158 nan 8.370 nan 0.000 0.464 518 S N 0.788 116.418 115.700 -0.117 0.000 2.382 518 S HA -0.021 4.349 4.470 -0.167 0.000 0.228 518 S C 2.224 176.828 174.600 0.006 0.000 1.027 518 S CA 1.148 59.234 58.200 -0.190 0.000 0.991 518 S CB -0.454 62.347 63.200 -0.664 0.000 0.823 518 S HN 0.555 nan 8.310 nan 0.000 0.469 519 A N 1.930 124.798 122.820 0.081 0.000 1.865 519 A HA 0.033 4.253 4.320 -0.167 0.000 0.217 519 A C 2.414 180.063 177.584 0.108 0.000 1.191 519 A CA 1.856 54.009 52.037 0.193 0.000 0.623 519 A CB -1.311 17.811 19.000 0.204 0.000 0.826 519 A HN 0.527 nan 8.150 nan 0.000 0.444 520 A N -0.252 122.616 122.820 0.079 0.000 1.908 520 A HA 0.092 4.312 4.320 -0.167 0.000 0.218 520 A C 2.515 180.096 177.584 -0.005 0.000 1.181 520 A CA 2.398 54.451 52.037 0.027 0.000 0.627 520 A CB -1.065 17.948 19.000 0.022 0.000 0.818 520 A HN 1.131 nan 8.150 nan 0.000 0.445 521 A N 0.110 122.933 122.820 0.004 0.000 1.877 521 A HA -0.214 4.005 4.320 -0.167 0.000 0.216 521 A C 1.911 179.483 177.584 -0.021 0.000 1.186 521 A CA 1.943 53.972 52.037 -0.014 0.000 0.620 521 A CB -0.811 18.187 19.000 -0.003 0.000 0.822 521 A HN 0.643 nan 8.150 nan 0.000 0.443 522 N N -0.279 118.447 118.700 0.044 0.000 2.120 522 N HA -0.065 4.575 4.740 -0.167 0.000 0.188 522 N C 1.560 177.058 175.510 -0.021 0.000 1.024 522 N CA 1.392 54.485 53.050 0.073 0.000 0.852 522 N CB -0.278 38.315 38.487 0.177 0.000 1.003 522 N HN 0.446 nan 8.380 nan 0.000 0.424 523 L N 0.123 121.326 121.223 -0.032 0.000 2.156 523 L HA -0.027 4.213 4.340 -0.167 0.000 0.208 523 L C 2.446 179.210 176.870 -0.176 0.000 1.095 523 L CA 0.653 55.439 54.840 -0.089 0.000 0.770 523 L CB -0.172 41.848 42.059 -0.065 0.000 0.914 523 L HN 0.156 nan 8.230 nan 0.000 0.439 524 R N 0.256 120.660 120.500 -0.161 0.000 2.081 524 R HA -0.228 4.012 4.340 -0.167 0.000 0.235 524 R C 2.421 178.582 176.300 -0.232 0.000 1.131 524 R CA 1.531 57.508 56.100 -0.205 0.000 0.960 524 R CB -0.078 30.141 30.300 -0.134 0.000 0.856 524 R HN 0.071 nan 8.270 nan 0.000 0.436 525 R N 0.332 120.692 120.500 -0.232 0.000 2.081 525 R HA -0.065 4.175 4.340 -0.167 0.000 0.235 525 R C 1.997 178.130 176.300 -0.278 0.000 1.131 525 R CA 1.811 57.727 56.100 -0.307 0.000 0.960 525 R CB -0.556 29.415 30.300 -0.547 0.000 0.856 525 R HN 0.345 nan 8.270 nan 0.000 0.436 526 A N 0.085 122.767 122.820 -0.230 0.000 1.908 526 A HA -0.143 4.077 4.320 -0.167 0.000 0.218 526 A C 2.251 179.708 177.584 -0.212 0.000 1.181 526 A CA 1.925 53.871 52.037 -0.153 0.000 0.627 526 A CB -0.958 17.984 19.000 -0.096 0.000 0.818 526 A HN 0.337 nan 8.150 nan 0.000 0.445 527 V N -2.221 117.479 119.914 -0.356 0.000 2.667 527 V HA -0.157 3.863 4.120 -0.167 0.000 0.252 527 V C 1.797 177.689 176.094 -0.338 0.000 1.065 527 V CA 2.044 64.016 62.300 -0.547 0.000 1.083 527 V CB -0.955 30.115 31.823 -1.255 0.000 0.692 527 V HN 0.598 nan 8.190 nan 0.000 0.468 528 E N 0.878 120.933 120.200 -0.242 0.000 2.110 528 E HA -0.129 4.120 4.350 -0.167 0.000 0.193 528 E C 2.192 178.750 176.600 -0.070 0.000 0.988 528 E CA 1.745 58.073 56.400 -0.120 0.000 0.804 528 E CB -0.254 29.378 29.700 -0.112 0.000 0.745 528 E HN 0.599 nan 8.360 nan 0.000 0.458 529 L N -0.050 121.123 121.223 -0.084 0.000 2.179 529 L HA -0.011 4.229 4.340 -0.167 0.000 0.208 529 L C 1.062 177.924 176.870 -0.012 0.000 1.096 529 L CA 0.697 55.515 54.840 -0.035 0.000 0.779 529 L CB 0.136 42.179 42.059 -0.025 0.000 0.922 529 L HN -0.085 nan 8.230 nan 0.000 0.443 530 R N 0.242 120.721 120.500 -0.035 0.000 2.644 530 R HA 0.202 4.442 4.340 -0.167 0.000 0.271 530 R C -2.097 174.217 176.300 0.023 0.000 1.687 530 R CA -1.075 55.028 56.100 0.004 0.000 1.655 530 R CB 0.796 31.100 30.300 0.007 0.000 1.285 530 R HN -0.045 nan 8.270 nan 0.000 0.643 531 P HA -0.003 nan 4.420 nan 0.000 0.245 531 P C 0.073 177.660 177.300 0.478 0.000 1.212 531 P CA 0.749 64.036 63.100 0.312 0.000 0.774 531 P CB 0.395 32.261 31.700 0.276 0.000 0.999 532 D N -0.596 119.968 120.400 0.273 0.000 2.395 532 D HA 0.011 4.551 4.640 -0.167 0.000 0.213 532 D C -0.143 176.294 176.300 0.229 0.000 1.110 532 D CA -0.067 54.069 54.000 0.227 0.000 0.835 532 D CB -0.201 40.680 40.800 0.135 0.000 0.965 532 D HN -0.113 nan 8.370 nan 0.000 0.505 533 D N 0.125 120.680 120.400 0.258 0.000 2.380 533 D HA 0.217 4.757 4.640 -0.167 0.000 0.230 533 D C 1.172 177.668 176.300 0.326 0.000 1.154 533 D CA -0.262 53.862 54.000 0.206 0.000 0.859 533 D CB 1.376 42.241 40.800 0.109 0.000 1.045 533 D HN 0.096 nan 8.370 nan 0.000 0.495 534 A N 4.305 127.307 122.820 0.304 0.000 1.940 534 A HA -0.228 3.992 4.320 -0.167 0.000 0.219 534 A C 1.937 179.818 177.584 0.496 0.000 1.176 534 A CA 1.362 53.643 52.037 0.407 0.000 0.631 534 A CB -0.309 18.907 19.000 0.360 0.000 0.814 534 A HN 0.713 nan 8.150 nan 0.000 0.446 535 Q N -1.232 118.784 119.800 0.360 0.000 2.119 535 Q HA -0.119 4.121 4.340 -0.167 0.000 0.201 535 Q C 1.947 178.074 176.000 0.211 0.000 0.972 535 Q CA 1.080 57.080 55.803 0.328 0.000 0.847 535 Q CB -0.248 28.593 28.738 0.173 0.000 0.903 535 Q HN 0.512 nan 8.270 nan 0.000 0.433 536 L N -0.940 120.362 121.223 0.131 0.000 2.027 536 L HA -0.153 4.086 4.340 -0.167 0.000 0.206 536 L C 1.856 178.716 176.870 -0.016 0.000 1.074 536 L CA 1.732 56.570 54.840 -0.004 0.000 0.745 536 L CB -1.000 40.990 42.059 -0.115 0.000 0.898 536 L HN 0.306 nan 8.230 nan 0.000 0.433 537 W N -0.228 121.104 121.300 0.054 0.000 2.358 537 W HA -0.234 4.325 4.660 -0.169 0.000 0.303 537 W C 2.656 179.187 176.519 0.021 0.000 1.208 537 W CA 1.364 58.724 57.345 0.024 0.000 1.274 537 W CB -0.539 28.943 29.460 0.037 0.000 1.138 537 W HN 0.267 nan 8.180 nan 0.000 0.515 538 N N 0.567 119.440 118.700 0.288 0.000 2.166 538 N HA -0.172 4.468 4.740 -0.167 0.000 0.186 538 N C 1.494 177.107 175.510 0.173 0.000 1.019 538 N CA 1.648 54.816 53.050 0.196 0.000 0.856 538 N CB -0.145 38.315 38.487 -0.045 0.000 0.993 538 N HN 0.002 nan 8.380 nan 0.000 0.426 539 K N -0.371 120.101 120.400 0.121 0.000 2.025 539 K HA -0.090 4.130 4.320 -0.167 0.000 0.207 539 K C 1.789 178.411 176.600 0.037 0.000 1.049 539 K CA 0.983 57.313 56.287 0.072 0.000 0.933 539 K CB -0.318 32.204 32.500 0.036 0.000 0.714 539 K HN 0.129 nan 8.250 nan 0.000 0.438 540 L N 0.866 122.087 121.223 -0.003 0.000 2.012 540 L HA -0.128 4.112 4.340 -0.167 0.000 0.210 540 L C 2.041 178.861 176.870 -0.083 0.000 1.073 540 L CA 2.202 57.013 54.840 -0.048 0.000 0.748 540 L CB -1.111 40.886 42.059 -0.104 0.000 0.891 540 L HN 0.236 nan 8.230 nan 0.000 0.431 541 G N -1.217 107.500 108.800 -0.138 0.000 2.453 541 G HA2 -0.263 3.597 3.960 -0.167 0.000 0.215 541 G HA3 -0.263 3.597 3.960 -0.167 0.000 0.215 541 G C 1.637 176.362 174.900 -0.293 0.000 1.201 541 G CA 1.098 45.881 45.100 -0.528 0.000 0.784 541 G HN 0.672 nan 8.290 nan 0.000 0.545 542 A N 0.250 123.119 122.820 0.082 0.000 1.903 542 A HA -0.145 4.074 4.320 -0.167 0.000 0.219 542 A C 2.527 180.113 177.584 0.004 0.000 1.191 542 A CA 2.810 54.925 52.037 0.131 0.000 0.638 542 A CB -1.233 17.856 19.000 0.148 0.000 0.823 542 A HN 0.342 nan 8.150 nan 0.000 0.451 543 T N 0.358 114.918 114.554 0.011 0.000 2.652 543 T HA -0.138 4.111 4.350 -0.167 0.000 0.267 543 T C 1.841 176.479 174.700 -0.102 0.000 1.039 543 T CA 1.636 63.756 62.100 0.034 0.000 1.153 543 T CB -0.462 68.461 68.868 0.092 0.000 0.863 543 T HN 0.381 nan 8.240 nan 0.000 0.428 544 L N 0.691 121.848 121.223 -0.110 0.000 2.042 544 L HA -0.131 4.109 4.340 -0.167 0.000 0.210 544 L C 3.024 179.784 176.870 -0.184 0.000 1.076 544 L CA 1.315 56.072 54.840 -0.139 0.000 0.749 544 L CB -0.697 41.271 42.059 -0.152 0.000 0.893 544 L HN 0.253 nan 8.230 nan 0.000 0.432 545 A N 0.271 122.983 122.820 -0.181 0.000 1.858 545 A HA -0.219 4.001 4.320 -0.167 0.000 0.216 545 A C 2.028 179.486 177.584 -0.211 0.000 1.190 545 A CA 2.033 53.984 52.037 -0.144 0.000 0.617 545 A CB -0.637 18.347 19.000 -0.028 0.000 0.827 545 A HN 0.433 nan 8.150 nan 0.000 0.443 546 N N 0.149 118.656 118.700 -0.322 0.000 2.364 546 N HA -0.067 4.572 4.740 -0.167 0.000 0.183 546 N C 1.383 176.377 175.510 -0.860 0.000 1.022 546 N CA 1.185 53.905 53.050 -0.550 0.000 0.883 546 N CB -0.449 37.657 38.487 -0.634 0.000 0.965 546 N HN 0.473 nan 8.380 nan 0.000 0.438 547 G N -0.221 108.135 108.800 -0.740 0.000 3.518 547 G HA2 0.048 3.908 3.960 -0.167 0.000 0.273 547 G HA3 0.048 3.908 3.960 -0.167 0.000 0.273 547 G C -0.059 174.751 174.900 -0.151 0.000 1.199 547 G CA -0.444 44.429 45.100 -0.378 0.000 0.899 547 G HN 0.213 nan 8.290 nan 0.000 0.533 548 N N -1.727 116.878 118.700 -0.159 0.000 2.735 548 N HA -0.200 4.440 4.740 -0.167 0.000 0.248 548 N C 0.786 176.253 175.510 -0.073 0.000 1.083 548 N CA 0.970 53.967 53.050 -0.088 0.000 0.703 548 N CB -0.945 37.513 38.487 -0.048 0.000 1.005 548 N HN 0.635 nan 8.380 nan 0.000 0.550 549 R N -0.249 120.195 120.500 -0.093 0.000 2.835 549 R HA 0.341 4.581 4.340 -0.167 0.000 0.290 549 R C -1.959 174.280 176.300 -0.102 0.000 1.410 549 R CA -0.957 55.095 56.100 -0.080 0.000 1.590 549 R CB -0.237 30.020 30.300 -0.071 0.000 1.288 549 R HN 0.123 nan 8.270 nan 0.000 0.637 550 P HA -0.190 nan 4.420 nan 0.000 0.221 550 P C 1.011 178.237 177.300 -0.123 0.000 1.150 550 P CA 0.875 63.910 63.100 -0.109 0.000 0.800 550 P CB 0.461 32.112 31.700 -0.081 0.000 0.787 551 Q N 0.256 120.001 119.800 -0.091 0.000 2.046 551 Q HA -0.169 4.070 4.340 -0.167 0.000 0.200 551 Q C 2.395 178.338 176.000 -0.095 0.000 0.975 551 Q CA 1.389 57.145 55.803 -0.078 0.000 0.836 551 Q CB -0.242 28.470 28.738 -0.045 0.000 0.896 551 Q HN 0.215 nan 8.270 nan 0.000 0.428 552 E N -0.555 119.588 120.200 -0.094 0.000 2.110 552 E HA -0.194 4.056 4.350 -0.167 0.000 0.193 552 E C 1.780 178.282 176.600 -0.165 0.000 0.988 552 E CA 0.883 57.226 56.400 -0.095 0.000 0.804 552 E CB -0.080 29.575 29.700 -0.074 0.000 0.745 552 E HN 0.438 nan 8.360 nan 0.000 0.458 553 A N 0.662 123.336 122.820 -0.244 0.000 1.908 553 A HA -0.199 4.021 4.320 -0.167 0.000 0.218 553 A C 2.122 179.324 177.584 -0.637 0.000 1.181 553 A CA 1.237 52.981 52.037 -0.488 0.000 0.627 553 A CB -0.658 18.072 19.000 -0.450 0.000 0.818 553 A HN 0.276 nan 8.150 nan 0.000 0.445 554 L N -0.557 120.474 121.223 -0.319 0.000 2.141 554 L HA -0.166 4.074 4.340 -0.167 0.000 0.209 554 L C 2.033 178.831 176.870 -0.121 0.000 1.094 554 L CA 1.250 55.989 54.840 -0.168 0.000 0.763 554 L CB -0.497 41.438 42.059 -0.207 0.000 0.908 554 L HN 0.335 nan 8.230 nan 0.000 0.437 555 D N 0.159 120.483 120.400 -0.126 0.000 2.117 555 D HA -0.172 4.367 4.640 -0.167 0.000 0.197 555 D C 2.227 178.454 176.300 -0.121 0.000 0.987 555 D CA 1.549 55.491 54.000 -0.097 0.000 0.829 555 D CB 0.021 40.786 40.800 -0.058 0.000 0.961 555 D HN 0.343 nan 8.370 nan 0.000 0.460 556 A N 0.499 123.263 122.820 -0.094 0.000 1.902 556 A HA -0.197 4.022 4.320 -0.167 0.000 0.217 556 A C 2.010 179.595 177.584 0.002 0.000 1.181 556 A CA 1.055 53.137 52.037 0.075 0.000 0.623 556 A CB -0.957 18.094 19.000 0.085 0.000 0.818 556 A HN 0.171 nan 8.150 nan 0.000 0.443 557 Y N 0.748 121.019 120.300 -0.047 0.000 2.224 557 Y HA -0.159 4.291 4.550 -0.166 0.000 0.289 557 Y C 2.463 178.279 175.900 -0.140 0.000 1.146 557 Y CA 0.860 58.896 58.100 -0.107 0.000 1.182 557 Y CB -0.775 37.598 38.460 -0.145 0.000 0.983 557 Y HN 0.319 nan 8.280 nan 0.000 0.524 558 N N -0.006 118.697 118.700 0.004 0.000 2.166 558 N HA -0.148 4.492 4.740 -0.167 0.000 0.186 558 N C 1.948 177.351 175.510 -0.179 0.000 1.019 558 N CA 0.872 53.880 53.050 -0.070 0.000 0.856 558 N CB -0.096 38.348 38.487 -0.071 0.000 0.993 558 N HN 0.236 nan 8.380 nan 0.000 0.426 559 R N 1.075 121.355 120.500 -0.367 0.000 2.081 559 R HA 0.031 4.271 4.340 -0.167 0.000 0.235 559 R C 2.102 178.138 176.300 -0.440 0.000 1.131 559 R CA 1.011 56.711 56.100 -0.667 0.000 0.960 559 R CB -1.045 28.239 30.300 -1.694 0.000 0.856 559 R HN 0.217 nan 8.270 nan 0.000 0.436 560 A N 1.079 123.773 122.820 -0.211 0.000 1.902 560 A HA -0.099 4.120 4.320 -0.167 0.000 0.217 560 A C 2.363 179.988 177.584 0.068 0.000 1.181 560 A CA 1.071 53.132 52.037 0.040 0.000 0.623 560 A CB -0.591 18.476 19.000 0.111 0.000 0.818 560 A HN 0.203 nan 8.150 nan 0.000 0.443 561 L N -0.591 120.638 121.223 0.010 0.000 2.141 561 L HA -0.151 4.089 4.340 -0.167 0.000 0.209 561 L C 1.743 178.627 176.870 0.023 0.000 1.094 561 L CA 1.317 56.178 54.840 0.035 0.000 0.763 561 L CB -0.536 41.527 42.059 0.007 0.000 0.908 561 L HN 0.366 nan 8.230 nan 0.000 0.437 562 D N 0.081 120.463 120.400 -0.028 0.000 2.178 562 D HA -0.129 4.410 4.640 -0.167 0.000 0.202 562 D C 2.179 178.475 176.300 -0.005 0.000 0.974 562 D CA 1.159 55.139 54.000 -0.034 0.000 0.841 562 D CB 0.100 40.848 40.800 -0.087 0.000 0.953 562 D HN 0.330 nan 8.370 nan 0.000 0.478 563 I N 0.036 120.612 120.570 0.010 0.000 2.233 563 I HA -0.138 3.932 4.170 -0.167 0.000 0.243 563 I C 0.937 177.100 176.117 0.076 0.000 1.093 563 I CA 0.666 61.997 61.300 0.053 0.000 1.380 563 I CB 0.061 38.117 38.000 0.094 0.000 1.067 563 I HN -0.132 nan 8.210 nan 0.000 0.413 564 N N 0.616 119.387 118.700 0.119 0.000 2.682 564 N HA 0.211 4.851 4.740 -0.167 0.000 0.252 564 N C -2.212 173.378 175.510 0.134 0.000 1.081 564 N CA -2.081 51.040 53.050 0.119 0.000 0.844 564 N CB 1.222 39.781 38.487 0.119 0.000 1.167 564 N HN -0.154 nan 8.380 nan 0.000 0.523 565 P HA 0.088 nan 4.420 nan 0.000 0.231 565 P C 0.851 178.202 177.300 0.084 0.000 1.158 565 P CA 0.685 63.829 63.100 0.075 0.000 0.763 565 P CB 0.232 31.963 31.700 0.052 0.000 0.805 566 G N -2.415 106.438 108.800 0.088 0.000 3.277 566 G HA2 -0.080 3.780 3.960 -0.167 0.000 0.243 566 G HA3 -0.080 3.780 3.960 -0.167 0.000 0.243 566 G C -0.299 174.673 174.900 0.121 0.000 1.107 566 G CA -0.015 45.130 45.100 0.076 0.000 0.771 566 G HN 0.123 nan 8.290 nan 0.000 0.544 567 Y N 2.574 122.883 120.300 0.015 0.000 2.576 567 Y HA 0.222 4.670 4.550 -0.170 0.000 0.348 567 Y C 1.476 177.379 175.900 0.005 0.000 1.212 567 Y CA -0.971 57.139 58.100 0.017 0.000 1.683 567 Y CB 0.362 38.839 38.460 0.028 0.000 1.484 567 Y HN -0.070 nan 8.280 nan 0.000 0.477 568 V N 5.156 125.219 119.914 0.247 0.000 2.407 568 V HA -0.317 3.703 4.120 -0.167 0.000 0.248 568 V C 2.471 178.632 176.094 0.112 0.000 1.055 568 V CA 2.287 64.662 62.300 0.125 0.000 1.049 568 V CB -0.486 31.377 31.823 0.068 0.000 0.662 568 V HN 0.660 nan 8.190 nan 0.000 0.455 569 R N 0.037 120.645 120.500 0.179 0.000 2.105 569 R HA -0.157 4.083 4.340 -0.167 0.000 0.239 569 R C 2.114 178.345 176.300 -0.117 0.000 1.135 569 R CA 1.873 58.029 56.100 0.093 0.000 0.967 569 R CB -0.403 30.007 30.300 0.183 0.000 0.861 569 R HN 0.374 nan 8.270 nan 0.000 0.442 570 V N 1.038 120.742 119.914 -0.350 0.000 2.358 570 V HA -0.259 3.760 4.120 -0.167 0.000 0.246 570 V C 2.382 178.233 176.094 -0.405 0.000 1.047 570 V CA 2.111 64.089 62.300 -0.537 0.000 1.035 570 V CB -0.392 31.082 31.823 -0.583 0.000 0.658 570 V HN 0.392 nan 8.190 nan 0.000 0.452 571 M N -1.057 118.432 119.600 -0.184 0.000 2.080 571 M HA -0.237 4.143 4.480 -0.167 0.000 0.260 571 M C 2.290 178.521 176.300 -0.115 0.000 1.068 571 M CA 2.459 57.689 55.300 -0.116 0.000 1.109 571 M CB -0.723 31.858 32.600 -0.032 0.000 1.342 571 M HN 0.467 nan 8.290 nan 0.000 0.405 572 Y N 1.637 121.842 120.300 -0.158 0.000 2.114 572 Y HA -0.259 4.197 4.550 -0.156 0.000 0.284 572 Y C 2.180 177.997 175.900 -0.138 0.000 1.143 572 Y CA 1.785 59.824 58.100 -0.102 0.000 1.135 572 Y CB -0.543 37.881 38.460 -0.060 0.000 0.980 572 Y HN 0.237 nan 8.280 nan 0.000 0.499 573 N N 0.199 118.661 118.700 -0.396 0.000 2.137 573 N HA -0.224 4.416 4.740 -0.167 0.000 0.190 573 N C 1.857 176.971 175.510 -0.660 0.000 1.017 573 N CA 2.065 54.748 53.050 -0.612 0.000 0.859 573 N CB -0.416 37.543 38.487 -0.879 0.000 1.002 573 N HN 0.505 nan 8.380 nan 0.000 0.428 574 M N 0.100 119.312 119.600 -0.647 0.000 2.132 574 M HA -0.051 4.329 4.480 -0.167 0.000 0.263 574 M C 2.246 178.428 176.300 -0.196 0.000 1.065 574 M CA 1.245 56.305 55.300 -0.400 0.000 1.122 574 M CB -0.256 32.195 32.600 -0.249 0.000 1.365 574 M HN 0.113 nan 8.290 nan 0.000 0.411 575 A N 0.064 122.806 122.820 -0.131 0.000 1.917 575 A HA -0.144 4.076 4.320 -0.167 0.000 0.219 575 A C 2.256 179.871 177.584 0.052 0.000 1.182 575 A CA 1.901 53.920 52.037 -0.030 0.000 0.633 575 A CB -1.110 17.803 19.000 -0.145 0.000 0.819 575 A HN 0.306 nan 8.150 nan 0.000 0.448 576 V N -0.616 119.227 119.914 -0.119 0.000 2.295 576 V HA -0.220 3.800 4.120 -0.167 0.000 0.246 576 V C 2.828 178.906 176.094 -0.027 0.000 1.049 576 V CA 2.406 64.651 62.300 -0.092 0.000 1.024 576 V CB -0.729 30.898 31.823 -0.326 0.000 0.648 576 V HN 0.573 nan 8.190 nan 0.000 0.447 577 S N -1.618 114.031 115.700 -0.084 0.000 2.368 577 S HA -0.160 4.210 4.470 -0.167 0.000 0.224 577 S C 1.882 176.442 174.600 -0.067 0.000 1.029 577 S CA 1.393 59.543 58.200 -0.082 0.000 0.988 577 S CB -0.350 62.797 63.200 -0.088 0.000 0.838 577 S HN 0.606 nan 8.310 nan 0.000 0.462 578 Y N 1.364 121.655 120.300 -0.016 0.000 2.181 578 Y HA -0.064 4.386 4.550 -0.167 0.000 0.288 578 Y C 2.961 178.821 175.900 -0.066 0.000 1.146 578 Y CA 0.732 58.801 58.100 -0.050 0.000 1.164 578 Y CB -1.016 37.407 38.460 -0.061 0.000 0.982 578 Y HN 0.235 nan 8.280 nan 0.000 0.515 579 S N 0.024 115.843 115.700 0.198 0.000 2.368 579 S HA -0.187 4.183 4.470 -0.167 0.000 0.225 579 S C 1.966 176.644 174.600 0.130 0.000 1.030 579 S CA 1.491 59.836 58.200 0.242 0.000 0.999 579 S CB -0.321 63.152 63.200 0.455 0.000 0.844 579 S HN 0.478 nan 8.310 nan 0.000 0.459 580 N N 1.351 120.098 118.700 0.078 0.000 2.149 580 N HA -0.034 4.606 4.740 -0.167 0.000 0.188 580 N C 1.376 176.880 175.510 -0.010 0.000 1.019 580 N CA 1.345 54.411 53.050 0.028 0.000 0.857 580 N CB -0.418 38.066 38.487 -0.005 0.000 0.997 580 N HN 0.553 nan 8.380 nan 0.000 0.426 581 M N -0.072 119.510 119.600 -0.029 0.000 2.563 581 M HA 0.156 4.536 4.480 -0.167 0.000 0.231 581 M C 0.041 176.251 176.300 -0.149 0.000 1.136 581 M CA 0.057 55.325 55.300 -0.054 0.000 1.026 581 M CB 0.103 32.696 32.600 -0.013 0.000 1.597 581 M HN -0.159 nan 8.290 nan 0.000 0.495 582 S N 1.420 116.945 115.700 -0.293 0.000 3.581 582 S HA -0.172 4.198 4.470 -0.167 0.000 0.354 582 S C 0.019 174.150 174.600 -0.781 0.000 1.059 582 S CA 0.691 58.416 58.200 -0.792 0.000 1.060 582 S CB -1.737 61.218 63.200 -0.407 0.000 0.908 582 S HN 0.697 nan 8.310 nan 0.000 0.475 583 Q N -0.127 119.391 119.800 -0.469 0.000 2.771 583 Q HA 0.290 4.530 4.340 -0.167 0.000 0.239 583 Q C 0.130 175.976 176.000 -0.256 0.000 1.231 583 Q CA -0.400 55.231 55.803 -0.286 0.000 1.056 583 Q CB 0.160 28.830 28.738 -0.115 0.000 1.284 583 Q HN 0.541 nan 8.270 nan 0.000 0.558 584 Y N 1.125 121.405 120.300 -0.033 0.000 2.373 584 Y HA -0.194 4.256 4.550 -0.168 0.000 0.293 584 Y C 2.114 177.941 175.900 -0.121 0.000 1.129 584 Y CA 1.017 59.082 58.100 -0.058 0.000 1.226 584 Y CB -0.001 38.446 38.460 -0.021 0.000 1.000 584 Y HN 0.576 nan 8.280 nan 0.000 0.549 585 D N 0.250 120.669 120.400 0.031 0.000 2.117 585 D HA -0.181 4.359 4.640 -0.167 0.000 0.197 585 D C 1.803 177.996 176.300 -0.179 0.000 0.987 585 D CA 1.338 55.329 54.000 -0.015 0.000 0.829 585 D CB -0.760 40.066 40.800 0.042 0.000 0.961 585 D HN 0.346 nan 8.370 nan 0.000 0.460 586 L N 0.380 121.418 121.223 -0.309 0.000 2.109 586 L HA 0.046 4.286 4.340 -0.167 0.000 0.207 586 L C 2.900 179.476 176.870 -0.491 0.000 1.086 586 L CA 0.907 55.387 54.840 -0.601 0.000 0.760 586 L CB -0.494 40.821 42.059 -1.240 0.000 0.910 586 L HN 0.049 nan 8.230 nan 0.000 0.437 587 A N 0.448 123.115 122.820 -0.254 0.000 1.902 587 A HA -0.152 4.068 4.320 -0.167 0.000 0.217 587 A C 2.564 180.009 177.584 -0.231 0.000 1.181 587 A CA 1.724 53.720 52.037 -0.069 0.000 0.623 587 A CB -0.668 18.370 19.000 0.062 0.000 0.818 587 A HN 0.372 nan 8.150 nan 0.000 0.443 588 A N -0.414 122.219 122.820 -0.311 0.000 1.902 588 A HA 0.008 4.227 4.320 -0.167 0.000 0.217 588 A C 2.398 179.632 177.584 -0.583 0.000 1.181 588 A CA 2.942 54.680 52.037 -0.499 0.000 0.623 588 A CB -0.972 17.479 19.000 -0.914 0.000 0.818 588 A HN 0.719 nan 8.150 nan 0.000 0.443 589 K N -1.118 119.017 120.400 -0.440 0.000 2.057 589 K HA -0.166 4.054 4.320 -0.167 0.000 0.207 589 K C 2.003 178.474 176.600 -0.214 0.000 1.049 589 K CA 1.879 58.016 56.287 -0.249 0.000 0.931 589 K CB -0.737 31.681 32.500 -0.136 0.000 0.714 589 K HN 0.547 nan 8.250 nan 0.000 0.440 590 Q N -0.616 119.072 119.800 -0.187 0.000 2.172 590 Q HA 0.021 4.261 4.340 -0.167 0.000 0.200 590 Q C 2.182 178.058 176.000 -0.205 0.000 0.964 590 Q CA 1.052 56.783 55.803 -0.120 0.000 0.855 590 Q CB -0.253 28.484 28.738 -0.001 0.000 0.918 590 Q HN 0.449 nan 8.270 nan 0.000 0.444 591 L N 0.077 121.097 121.223 -0.338 0.000 2.093 591 L HA -0.101 4.139 4.340 -0.167 0.000 0.208 591 L C 2.175 178.678 176.870 -0.611 0.000 1.085 591 L CA 1.162 55.721 54.840 -0.469 0.000 0.755 591 L CB -0.633 41.040 42.059 -0.644 0.000 0.904 591 L HN -0.073 nan 8.230 nan 0.000 0.435 592 V N 0.215 119.711 119.914 -0.696 0.000 2.287 592 V HA -0.360 3.660 4.120 -0.167 0.000 0.248 592 V C 3.169 179.107 176.094 -0.260 0.000 1.053 592 V CA 2.513 64.468 62.300 -0.575 0.000 1.027 592 V CB -1.371 30.232 31.823 -0.367 0.000 0.646 592 V HN 0.600 nan 8.190 nan 0.000 0.447 593 R N 0.177 120.579 120.500 -0.163 0.000 2.094 593 R HA -0.176 4.064 4.340 -0.167 0.000 0.239 593 R C 2.378 178.672 176.300 -0.010 0.000 1.137 593 R CA 2.561 58.645 56.100 -0.027 0.000 0.943 593 R CB -1.641 28.645 30.300 -0.024 0.000 0.850 593 R HN 0.652 nan 8.270 nan 0.000 0.433 594 A N 0.960 123.727 122.820 -0.087 0.000 1.873 594 A HA -0.080 4.140 4.320 -0.167 0.000 0.218 594 A C 2.518 180.043 177.584 -0.099 0.000 1.193 594 A CA 1.772 53.770 52.037 -0.067 0.000 0.629 594 A CB -0.468 18.505 19.000 -0.045 0.000 0.826 594 A HN 0.564 nan 8.150 nan 0.000 0.447 595 I N -2.166 118.272 120.570 -0.220 0.000 2.127 595 I HA -0.288 3.782 4.170 -0.167 0.000 0.241 595 I C 2.499 178.577 176.117 -0.065 0.000 1.075 595 I CA 1.995 63.140 61.300 -0.259 0.000 1.334 595 I CB -0.522 37.093 38.000 -0.643 0.000 1.040 595 I HN 0.536 nan 8.210 nan 0.000 0.405 596 Y N 1.176 121.393 120.300 -0.138 0.000 2.128 596 Y HA -0.293 4.158 4.550 -0.164 0.000 0.284 596 Y C 2.547 178.440 175.900 -0.013 0.000 1.154 596 Y CA 1.741 59.820 58.100 -0.036 0.000 1.149 596 Y CB -0.125 38.318 38.460 -0.027 0.000 0.976 596 Y HN 0.046 nan 8.280 nan 0.000 0.505 597 M N 0.043 119.600 119.600 -0.072 0.000 2.254 597 M HA -0.175 4.205 4.480 -0.167 0.000 0.265 597 M C 2.211 178.447 176.300 -0.107 0.000 1.066 597 M CA 1.352 56.571 55.300 -0.135 0.000 1.123 597 M CB -1.211 31.381 32.600 -0.014 0.000 1.388 597 M HN 0.442 nan 8.290 nan 0.000 0.425 598 Q N 0.342 120.101 119.800 -0.069 0.000 2.084 598 Q HA -0.079 4.161 4.340 -0.167 0.000 0.202 598 Q C 0.495 176.470 176.000 -0.042 0.000 0.978 598 Q CA 0.992 56.768 55.803 -0.045 0.000 0.844 598 Q CB 0.279 28.991 28.738 -0.043 0.000 0.898 598 Q HN 0.271 nan 8.270 nan 0.000 0.426 614 R N 1.887 122.523 120.500 0.226 0.000 2.096 614 R HA 0.136 4.376 4.340 -0.167 0.000 0.235 614 R C 3.083 179.515 176.300 0.220 0.000 1.127 614 R CA 1.822 58.075 56.100 0.254 0.000 0.968 614 R CB -0.374 30.019 30.300 0.156 0.000 0.861 614 R HN 0.598 nan 8.270 nan 0.000 0.440 615 S N 0.883 116.668 115.700 0.142 0.000 2.383 615 S HA -0.158 4.212 4.470 -0.167 0.000 0.229 615 S C 2.019 176.725 174.600 0.177 0.000 1.030 615 S CA 1.466 59.741 58.200 0.124 0.000 1.002 615 S CB -0.225 63.008 63.200 0.055 0.000 0.829 615 S HN 0.168 nan 8.310 nan 0.000 0.467 616 M N -1.311 118.366 119.600 0.129 0.000 2.156 616 M HA -0.039 4.341 4.480 -0.167 0.000 0.264 616 M C 2.103 178.437 176.300 0.056 0.000 1.067 616 M CA 1.074 56.437 55.300 0.105 0.000 1.131 616 M CB -0.365 32.185 32.600 -0.083 0.000 1.368 616 M HN 0.630 nan 8.290 nan 0.000 0.416 617 W N 1.075 122.423 121.300 0.079 0.000 2.338 617 W HA -0.241 4.316 4.660 -0.172 0.000 0.304 617 W C 2.099 178.650 176.519 0.053 0.000 1.212 617 W CA 1.144 58.525 57.345 0.061 0.000 1.264 617 W CB -0.384 29.088 29.460 0.020 0.000 1.142 617 W HN 0.271 nan 8.180 nan 0.000 0.512 618 D N -0.674 119.905 120.400 0.297 0.000 2.117 618 D HA -0.218 4.321 4.640 -0.167 0.000 0.198 618 D C 1.911 178.354 176.300 0.238 0.000 0.982 618 D CA 1.115 55.234 54.000 0.198 0.000 0.828 618 D CB -0.485 40.416 40.800 0.168 0.000 0.967 618 D HN -0.017 nan 8.370 nan 0.000 0.464 619 F N 0.600 120.609 119.950 0.099 0.000 2.102 619 F HA -0.148 4.278 4.527 -0.169 0.000 0.298 619 F C 1.914 177.772 175.800 0.097 0.000 1.105 619 F CA 0.875 58.927 58.000 0.088 0.000 1.239 619 F CB -1.131 37.938 39.000 0.116 0.000 0.991 619 F HN -0.031 nan 8.300 nan 0.000 0.474 620 F N 1.623 121.450 119.950 -0.205 0.000 2.126 620 F HA -0.172 4.255 4.527 -0.167 0.000 0.299 620 F C 2.731 178.408 175.800 -0.205 0.000 1.096 620 F CA 2.053 59.829 58.000 -0.373 0.000 1.255 620 F CB -0.912 37.816 39.000 -0.452 0.000 0.997 620 F HN 0.018 nan 8.300 nan 0.000 0.479 621 R N -0.525 119.910 120.500 -0.109 0.000 2.105 621 R HA -0.190 4.050 4.340 -0.167 0.000 0.239 621 R C 2.172 178.389 176.300 -0.138 0.000 1.135 621 R CA 1.751 57.739 56.100 -0.186 0.000 0.967 621 R CB -0.104 30.128 30.300 -0.113 0.000 0.861 621 R HN 0.204 nan 8.270 nan 0.000 0.442 622 M N 0.271 119.848 119.600 -0.038 0.000 2.175 622 M HA -0.125 4.255 4.480 -0.167 0.000 0.264 622 M C 2.227 178.450 176.300 -0.129 0.000 1.063 622 M CA 1.357 56.643 55.300 -0.023 0.000 1.119 622 M CB -0.731 31.931 32.600 0.103 0.000 1.377 622 M HN 0.218 nan 8.290 nan 0.000 0.415 623 L N -0.179 120.942 121.223 -0.170 0.000 2.017 623 L HA -0.200 4.040 4.340 -0.167 0.000 0.208 623 L C 2.450 179.154 176.870 -0.277 0.000 1.073 623 L CA 1.047 55.723 54.840 -0.273 0.000 0.745 623 L CB -0.798 41.131 42.059 -0.217 0.000 0.894 623 L HN 0.253 nan 8.230 nan 0.000 0.432 624 L N -0.310 120.736 121.223 -0.296 0.000 2.093 624 L HA -0.201 4.038 4.340 -0.167 0.000 0.208 624 L C 2.298 179.093 176.870 -0.125 0.000 1.085 624 L CA 1.323 56.040 54.840 -0.204 0.000 0.755 624 L CB -0.633 41.255 42.059 -0.285 0.000 0.904 624 L HN 0.357 nan 8.230 nan 0.000 0.435 625 N N -0.030 118.590 118.700 -0.134 0.000 2.106 625 N HA -0.189 4.450 4.740 -0.167 0.000 0.188 625 N C 1.833 177.277 175.510 -0.109 0.000 1.029 625 N CA 1.220 54.217 53.050 -0.089 0.000 0.848 625 N CB -0.151 38.297 38.487 -0.065 0.000 1.007 625 N HN 0.055 nan 8.380 nan 0.000 0.423 626 V N 1.330 121.126 119.914 -0.198 0.000 2.407 626 V HA -0.173 3.846 4.120 -0.167 0.000 0.248 626 V C 1.883 177.871 176.094 -0.177 0.000 1.055 626 V CA 1.958 64.108 62.300 -0.249 0.000 1.049 626 V CB -0.584 30.931 31.823 -0.514 0.000 0.662 626 V HN 0.610 nan 8.190 nan 0.000 0.455 627 M N -0.580 118.924 119.600 -0.160 0.000 2.682 627 M HA 0.229 4.609 4.480 -0.167 0.000 0.235 627 M C 0.755 177.062 176.300 0.012 0.000 1.114 627 M CA 1.231 56.522 55.300 -0.015 0.000 1.053 627 M CB -0.731 31.899 32.600 0.050 0.000 1.599 627 M HN 0.407 nan 8.290 nan 0.000 0.520 628 N N 2.004 120.697 118.700 -0.013 0.000 2.756 628 N HA -0.137 4.503 4.740 -0.167 0.000 0.248 628 N C -1.440 174.076 175.510 0.010 0.000 1.062 628 N CA 0.409 53.460 53.050 0.002 0.000 0.696 628 N CB -0.416 38.079 38.487 0.013 0.000 0.946 628 N HN 0.482 nan 8.380 nan 0.000 0.548 629 R N 0.322 120.826 120.500 0.008 0.000 2.724 629 R HA 0.293 4.533 4.340 -0.167 0.000 0.284 629 R C -1.752 174.558 176.300 0.017 0.000 1.481 629 R CA -1.548 54.564 56.100 0.020 0.000 1.652 629 R CB 0.755 31.083 30.300 0.047 0.000 1.175 629 R HN 0.291 nan 8.270 nan 0.000 0.613 630 P HA -0.169 nan 4.420 nan 0.000 0.218 630 P C 0.728 178.050 177.300 0.037 0.000 1.149 630 P CA 1.147 64.262 63.100 0.025 0.000 0.817 630 P CB 0.287 32.000 31.700 0.021 0.000 0.785 631 D N 0.372 120.787 120.400 0.026 0.000 2.149 631 D HA -0.167 4.372 4.640 -0.167 0.000 0.198 631 D C 1.996 178.322 176.300 0.044 0.000 0.990 631 D CA 1.108 55.121 54.000 0.023 0.000 0.839 631 D CB -1.045 39.754 40.800 -0.002 0.000 0.948 631 D HN 0.245 nan 8.370 nan 0.000 0.460 632 L N 0.200 121.464 121.223 0.068 0.000 2.162 632 L HA -0.032 4.207 4.340 -0.167 0.000 0.205 632 L C 2.832 179.833 176.870 0.218 0.000 1.086 632 L CA 0.186 55.126 54.840 0.167 0.000 0.778 632 L CB -0.174 42.017 42.059 0.221 0.000 0.928 632 L HN -0.084 nan 8.230 nan 0.000 0.446 633 V N 0.941 120.907 119.914 0.085 0.000 2.282 633 V HA -0.343 3.677 4.120 -0.167 0.000 0.249 633 V C 3.059 179.212 176.094 0.098 0.000 1.057 633 V CA 2.526 64.842 62.300 0.026 0.000 1.032 633 V CB -1.002 30.832 31.823 0.018 0.000 0.645 633 V HN 0.647 nan 8.190 nan 0.000 0.447 634 E N -0.736 119.566 120.200 0.170 0.000 2.204 634 E HA -0.237 4.013 4.350 -0.167 0.000 0.195 634 E C 1.943 178.702 176.600 0.264 0.000 0.990 634 E CA 1.589 58.145 56.400 0.261 0.000 0.821 634 E CB -0.535 29.257 29.700 0.154 0.000 0.750 634 E HN 0.447 nan 8.360 nan 0.000 0.477 635 L N 1.232 122.587 121.223 0.220 0.000 2.395 635 L HA 0.010 4.249 4.340 -0.167 0.000 0.218 635 L C 2.776 179.845 176.870 0.333 0.000 1.130 635 L CA 2.136 57.113 54.840 0.227 0.000 0.826 635 L CB -0.290 41.824 42.059 0.091 0.000 0.941 635 L HN 0.574 nan 8.230 nan 0.000 0.451 636 T N -4.586 110.121 114.554 0.255 0.000 2.962 636 T HA -0.209 4.040 4.350 -0.167 0.000 0.270 636 T C 1.781 176.248 174.700 -0.389 0.000 1.088 636 T CA 1.056 63.133 62.100 -0.039 0.000 1.127 636 T CB -0.642 68.165 68.868 -0.102 0.000 0.883 636 T HN 0.311 nan 8.240 nan 0.000 0.493 637 Y N 1.871 122.124 120.300 -0.079 0.000 2.293 637 Y HA 0.294 4.743 4.550 -0.168 0.000 0.291 637 Y C 2.937 178.721 175.900 -0.192 0.000 1.137 637 Y CA 0.368 58.391 58.100 -0.129 0.000 1.202 637 Y CB -0.773 37.656 38.460 -0.051 0.000 0.990 637 Y HN 0.343 nan 8.280 nan 0.000 0.537 638 A N -0.222 122.584 122.820 -0.023 0.000 2.067 638 A HA -0.172 4.047 4.320 -0.167 0.000 0.219 638 A C 1.206 178.664 177.584 -0.209 0.000 1.158 638 A CA 0.950 52.947 52.037 -0.065 0.000 0.661 638 A CB -0.528 18.470 19.000 -0.003 0.000 0.801 638 A HN 0.550 nan 8.150 nan 0.000 0.452 639 Q N -0.665 118.812 119.800 -0.539 0.000 2.461 639 Q HA -0.171 4.069 4.340 -0.167 0.000 0.273 639 Q C -1.036 174.825 176.000 -0.231 0.000 1.163 639 Q CA 0.583 55.782 55.803 -1.006 0.000 0.929 639 Q CB -1.828 26.394 28.738 -0.860 0.000 1.334 639 Q HN 0.751 nan 8.270 nan 0.000 0.499 640 N N 0.442 119.151 118.700 0.016 0.000 2.422 640 N HA 0.141 4.780 4.740 -0.167 0.000 0.266 640 N C 0.609 176.446 175.510 0.545 0.000 1.007 640 N CA -0.113 53.084 53.050 0.245 0.000 0.941 640 N CB 1.944 40.517 38.487 0.142 0.000 1.115 640 N HN -0.038 nan 8.380 nan 0.000 0.492 641 V N 2.996 123.268 119.914 0.596 0.000 2.871 641 V HA -0.119 3.900 4.120 -0.167 0.000 0.256 641 V C 1.858 178.206 176.094 0.424 0.000 1.082 641 V CA 1.441 64.126 62.300 0.642 0.000 1.105 641 V CB -0.211 31.866 31.823 0.424 0.000 0.713 641 V HN 0.605 nan 8.190 nan 0.000 0.473 642 E N 0.950 121.302 120.200 0.254 0.000 2.049 642 E HA -0.197 4.053 4.350 -0.167 0.000 0.198 642 E C -0.305 176.328 176.600 0.054 0.000 1.007 642 E CA 1.869 58.334 56.400 0.108 0.000 0.809 642 E CB -1.209 28.533 29.700 0.070 0.000 0.749 642 E HN 0.581 nan 8.360 nan 0.000 0.450 643 P HA -0.151 nan 4.420 nan 0.000 0.220 643 P C 1.018 178.196 177.300 -0.203 0.000 1.148 643 P CA 1.306 64.289 63.100 -0.195 0.000 0.803 643 P CB -0.130 31.336 31.700 -0.390 0.000 0.782 644 F N 0.495 120.567 119.950 0.205 0.000 2.335 644 F HA 0.141 4.569 4.527 -0.165 0.000 0.296 644 F C 2.699 178.648 175.800 0.248 0.000 1.091 644 F CA 0.798 58.993 58.000 0.325 0.000 1.399 644 F CB -1.483 37.864 39.000 0.579 0.000 1.067 644 F HN -0.090 nan 8.300 nan 0.000 0.520 645 A N 0.882 123.866 122.820 0.273 0.000 1.877 645 A HA -0.185 4.035 4.320 -0.167 0.000 0.216 645 A C 2.411 180.034 177.584 0.064 0.000 1.186 645 A CA 2.647 54.748 52.037 0.107 0.000 0.620 645 A CB -1.250 17.730 19.000 -0.035 0.000 0.822 645 A HN 0.287 nan 8.150 nan 0.000 0.443 646 K N -0.085 120.327 120.400 0.020 0.000 2.009 646 K HA -0.196 4.023 4.320 -0.167 0.000 0.210 646 K C 1.891 178.457 176.600 -0.058 0.000 1.049 646 K CA 2.219 58.490 56.287 -0.028 0.000 0.929 646 K CB -0.947 31.520 32.500 -0.054 0.000 0.714 646 K HN 0.578 nan 8.250 nan 0.000 0.440 647 E N -1.285 118.847 120.200 -0.113 0.000 2.118 647 E HA -0.017 4.233 4.350 -0.167 0.000 0.195 647 E C 0.033 176.393 176.600 -0.400 0.000 0.992 647 E CA 0.980 57.192 56.400 -0.313 0.000 0.804 647 E CB -0.195 29.209 29.700 -0.492 0.000 0.741 647 E HN 0.572 nan 8.360 nan 0.000 0.458 648 F N 0.000 119.997 119.950 0.078 0.000 2.286 648 F HA 0.000 4.427 4.527 -0.166 0.000 0.279 648 F CA 0.000 58.034 58.000 0.057 0.000 1.383 648 F CB 0.000 39.054 39.000 0.090 0.000 1.145 648 F HN 0.000 nan 8.300 nan 0.000 0.574