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 3cvl_1_A DATA FIRST_RESID 336 DATA SEQUENCE TDYPFEANNP YMYHENPMEE GLSMLKLANL AEAALAFEAV CQAAPEREEA DATA SEQUENCE WRSLGLTQAE NEKDGLAIIA LNHARMLDPK DIAVHAALAV SHTNEHNANA DATA SEQUENCE ALASLRAWLL SQPQYEQLXX XXXXXXXXXX XXXXXXXXFF FAAPNEYREC DATA SEQUENCE RTLLHAALEM NPNDAQLHAS LGVLYNLSNN YDSAAANLRR AVELRPDDAQ DATA SEQUENCE LWNKLGATLA NGNRPQEALD AYNRALDINP GYVRVMYNMA VSYSNMSQYD DATA SEQUENCE LAAKQLVRAI YMQVGGTTPX XXASREATRS MWDFFRMLLN VMNRPDLVEL DATA SEQUENCE TYAQNVEPFA KEFGLQS 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 0.000 174.804 174.700 0.173 0.000 1.109 336 T CA 0.000 62.242 62.100 0.237 0.000 1.349 336 T CB 0.000 68.966 68.868 0.163 0.000 0.612 337 D N 0.468 120.985 120.400 0.194 0.000 2.367 337 D HA 0.104 4.680 4.640 -0.106 0.000 0.207 337 D C 0.346 176.710 176.300 0.107 0.000 1.034 337 D CA -0.104 53.973 54.000 0.129 0.000 0.861 337 D CB -0.017 40.849 40.800 0.109 0.000 0.943 337 D HN 0.593 nan 8.370 nan 0.000 0.515 338 Y N 2.244 122.523 120.300 -0.035 0.000 2.331 338 Y HA 0.377 4.917 4.550 -0.017 0.000 0.338 338 Y C -2.261 173.403 175.900 -0.394 0.000 0.976 338 Y CA -2.494 55.460 58.100 -0.244 0.000 1.137 338 Y CB 1.879 40.112 38.460 -0.379 0.000 1.172 338 Y HN -0.207 nan 8.280 nan 0.000 0.478 339 P HA 0.070 nan 4.420 nan 0.000 0.237 339 P C -0.865 176.268 177.300 -0.278 0.000 1.788 339 P CA 0.085 62.967 63.100 -0.364 0.000 1.061 339 P CB -0.771 30.739 31.700 -0.318 0.000 1.967 340 F N 0.910 120.948 119.950 0.146 0.000 2.629 340 F HA -0.018 4.473 4.527 -0.060 0.000 0.377 340 F C 1.558 177.420 175.800 0.104 0.000 1.101 340 F CA 0.532 58.662 58.000 0.217 0.000 1.301 340 F CB 0.078 39.194 39.000 0.194 0.000 1.062 340 F HN 0.185 nan 8.300 nan 0.000 0.583 341 E N 1.991 122.380 120.200 0.315 0.000 2.324 341 E HA 0.330 4.617 4.350 -0.106 0.000 0.271 341 E C 0.623 177.326 176.600 0.171 0.000 1.028 341 E CA 0.315 56.827 56.400 0.187 0.000 0.890 341 E CB 1.166 30.966 29.700 0.168 0.000 1.004 341 E HN 0.599 nan 8.360 nan 0.000 0.431 342 A N 4.692 127.589 122.820 0.128 0.000 1.897 342 A HA -0.143 4.114 4.320 -0.106 0.000 0.215 342 A C 1.242 178.887 177.584 0.101 0.000 1.181 342 A CA 1.070 53.171 52.037 0.106 0.000 0.620 342 A CB -0.331 18.720 19.000 0.086 0.000 0.821 342 A HN 0.600 nan 8.150 nan 0.000 0.443 343 N N 1.510 120.271 118.700 0.102 0.000 2.739 343 N HA 0.066 4.742 4.740 -0.106 0.000 0.266 343 N C -1.141 174.443 175.510 0.124 0.000 1.168 343 N CA -0.108 53.004 53.050 0.103 0.000 1.055 343 N CB -0.635 37.903 38.487 0.085 0.000 1.393 343 N HN 0.255 nan 8.380 nan 0.000 0.514 344 N N 3.354 122.140 118.700 0.144 0.000 2.623 344 N HA 0.336 5.012 4.740 -0.106 0.000 0.256 344 N C -2.090 173.546 175.510 0.209 0.000 1.045 344 N CA -1.906 51.250 53.050 0.176 0.000 0.863 344 N CB 1.710 40.289 38.487 0.154 0.000 1.182 344 N HN 0.269 nan 8.380 nan 0.000 0.523 345 P HA -0.068 nan 4.420 nan 0.000 0.226 345 P C 0.676 178.067 177.300 0.151 0.000 1.153 345 P CA 0.854 64.029 63.100 0.124 0.000 0.777 345 P CB 0.167 31.807 31.700 -0.100 0.000 0.794 346 Y N -0.920 119.448 120.300 0.114 0.000 2.497 346 Y HA -0.014 4.474 4.550 -0.104 0.000 0.292 346 Y C 2.697 178.646 175.900 0.082 0.000 1.137 346 Y CA 0.676 58.740 58.100 -0.060 0.000 1.285 346 Y CB -0.815 37.505 38.460 -0.232 0.000 0.991 346 Y HN -0.161 nan 8.280 nan 0.000 0.556 347 M N -1.611 118.102 119.600 0.189 0.000 2.213 347 M HA -0.225 4.191 4.480 -0.106 0.000 0.263 347 M C 1.366 177.648 176.300 -0.031 0.000 1.062 347 M CA 1.652 56.954 55.300 0.004 0.000 1.105 347 M CB -1.010 31.515 32.600 -0.125 0.000 1.385 347 M HN 0.381 nan 8.290 nan 0.000 0.417 348 Y N -0.985 119.374 120.300 0.097 0.000 2.373 348 Y HA -0.091 4.395 4.550 -0.107 0.000 0.293 348 Y C 1.288 177.193 175.900 0.010 0.000 1.129 348 Y CA 0.314 58.426 58.100 0.020 0.000 1.226 348 Y CB -0.568 37.861 38.460 -0.052 0.000 1.000 348 Y HN 0.248 nan 8.280 nan 0.000 0.549 349 H N -0.674 118.455 119.070 0.098 0.000 2.703 349 H HA 0.013 4.506 4.556 -0.104 0.000 0.377 349 H C 1.327 176.673 175.328 0.030 0.000 1.392 349 H CA 0.453 56.532 56.048 0.051 0.000 1.458 349 H CB 0.609 30.403 29.762 0.053 0.000 1.529 349 H HN -0.039 nan 8.280 nan 0.000 0.619 350 E N -0.622 119.663 120.200 0.141 0.000 2.340 350 E HA 0.026 4.312 4.350 -0.106 0.000 0.198 350 E C -0.130 176.507 176.600 0.062 0.000 0.961 350 E CA 0.303 56.744 56.400 0.068 0.000 0.905 350 E CB 0.545 30.267 29.700 0.036 0.000 0.884 350 E HN 0.440 nan 8.360 nan 0.000 0.491 351 N N -0.195 118.558 118.700 0.087 0.000 2.697 351 N HA 0.139 4.815 4.740 -0.106 0.000 0.253 351 N C -2.454 173.078 175.510 0.037 0.000 1.604 351 N CA -1.239 51.840 53.050 0.049 0.000 0.772 351 N CB 1.145 39.654 38.487 0.037 0.000 1.267 351 N HN -0.030 nan 8.380 nan 0.000 0.510 352 P HA -0.076 nan 4.420 nan 0.000 0.226 352 P C 1.373 178.579 177.300 -0.156 0.000 1.153 352 P CA 0.471 63.546 63.100 -0.042 0.000 0.777 352 P CB 0.538 32.221 31.700 -0.030 0.000 0.794 353 M N 1.712 121.267 119.600 -0.074 0.000 2.134 353 M HA -0.106 4.310 4.480 -0.106 0.000 0.262 353 M C 2.233 178.520 176.300 -0.021 0.000 1.076 353 M CA 1.856 57.140 55.300 -0.027 0.000 1.143 353 M CB -1.083 31.544 32.600 0.045 0.000 1.346 353 M HN -0.127 nan 8.290 nan 0.000 0.421 354 E N -0.408 119.788 120.200 -0.006 0.000 2.130 354 E HA -0.272 4.014 4.350 -0.106 0.000 0.196 354 E C 1.694 178.270 176.600 -0.040 0.000 0.998 354 E CA 1.880 58.279 56.400 -0.002 0.000 0.806 354 E CB -0.756 28.950 29.700 0.010 0.000 0.738 354 E HN 0.722 nan 8.360 nan 0.000 0.459 355 E N 0.676 120.830 120.200 -0.076 0.000 2.047 355 E HA -0.109 4.177 4.350 -0.106 0.000 0.191 355 E C 2.280 178.733 176.600 -0.245 0.000 0.987 355 E CA 0.865 57.202 56.400 -0.104 0.000 0.799 355 E CB -0.345 29.323 29.700 -0.053 0.000 0.752 355 E HN 0.506 nan 8.360 nan 0.000 0.449 356 G N 1.707 110.219 108.800 -0.480 0.000 2.513 356 G HA2 -0.283 3.613 3.960 -0.106 0.000 0.219 356 G HA3 -0.283 3.613 3.960 -0.106 0.000 0.219 356 G C 1.602 176.234 174.900 -0.447 0.000 1.160 356 G CA 0.856 45.394 45.100 -0.937 0.000 0.767 356 G HN 0.101 nan 8.290 nan 0.000 0.571 357 L N 0.558 121.734 121.223 -0.078 0.000 2.083 357 L HA -0.075 4.202 4.340 -0.106 0.000 0.209 357 L C 3.184 180.071 176.870 0.029 0.000 1.083 357 L CA 1.149 56.064 54.840 0.124 0.000 0.752 357 L CB -0.314 41.821 42.059 0.127 0.000 0.899 357 L HN 0.179 nan 8.230 nan 0.000 0.433 358 S N -0.475 115.210 115.700 -0.025 0.000 2.368 358 S HA -0.122 4.284 4.470 -0.106 0.000 0.224 358 S C 1.966 176.547 174.600 -0.031 0.000 1.029 358 S CA 1.345 59.534 58.200 -0.019 0.000 0.988 358 S CB -0.168 63.021 63.200 -0.019 0.000 0.838 358 S HN 0.322 nan 8.310 nan 0.000 0.462 359 M N 0.800 120.354 119.600 -0.078 0.000 2.374 359 M HA 0.031 4.447 4.480 -0.106 0.000 0.264 359 M C 1.709 177.980 176.300 -0.047 0.000 1.067 359 M CA 0.797 56.049 55.300 -0.080 0.000 1.103 359 M CB -0.414 32.096 32.600 -0.150 0.000 1.402 359 M HN 0.244 nan 8.290 nan 0.000 0.444 360 L N 0.661 121.875 121.223 -0.015 0.000 2.189 360 L HA -0.280 3.996 4.340 -0.106 0.000 0.214 360 L C 2.848 179.719 176.870 0.001 0.000 1.097 360 L CA 1.788 56.642 54.840 0.024 0.000 0.764 360 L CB -0.602 41.505 42.059 0.080 0.000 0.900 360 L HN 0.381 nan 8.230 nan 0.000 0.436 361 K N -1.013 119.387 120.400 0.001 0.000 2.399 361 K HA 0.430 4.687 4.320 -0.106 0.000 0.196 361 K C 1.358 177.962 176.600 0.006 0.000 1.117 361 K CA 0.931 57.220 56.287 0.003 0.000 0.965 361 K CB -0.419 32.086 32.500 0.008 0.000 0.983 361 K HN 0.200 nan 8.250 nan 0.000 0.531 362 L N -1.474 119.750 121.223 0.001 0.000 2.817 362 L HA 0.831 5.107 4.340 -0.106 0.000 0.248 362 L C 2.086 178.960 176.870 0.007 0.000 1.133 362 L CA 1.169 56.013 54.840 0.006 0.000 0.935 362 L CB -0.127 41.935 42.059 0.006 0.000 1.266 362 L HN 0.655 nan 8.230 nan 0.000 0.535 363 A N -1.792 121.026 122.820 -0.003 0.000 1.807 363 A HA 0.586 4.842 4.320 -0.106 0.000 0.178 363 A C 0.798 178.376 177.584 -0.011 0.000 2.008 363 A CA 0.800 52.835 52.037 -0.003 0.000 1.178 363 A CB 0.554 19.550 19.000 -0.007 0.000 0.966 363 A HN 0.563 nan 8.150 nan 0.000 0.653 364 N N -2.808 115.875 118.700 -0.028 0.000 2.942 364 N HA -0.065 4.611 4.740 -0.106 0.000 0.317 364 N C 0.325 175.815 175.510 -0.034 0.000 1.206 364 N CA 0.345 53.382 53.050 -0.023 0.000 0.783 364 N CB -0.945 37.540 38.487 -0.003 0.000 1.799 364 N HN 0.084 nan 8.380 nan 0.000 0.303 365 L N 1.506 122.721 121.223 -0.015 0.000 2.005 365 L HA -0.030 4.246 4.340 -0.106 0.000 0.207 365 L C 2.717 179.581 176.870 -0.009 0.000 1.072 365 L CA 2.099 56.938 54.840 -0.000 0.000 0.744 365 L CB -0.757 41.313 42.059 0.018 0.000 0.895 365 L HN 0.658 nan 8.230 nan 0.000 0.433 366 A N -0.004 122.806 122.820 -0.017 0.000 1.917 366 A HA -0.288 3.968 4.320 -0.106 0.000 0.219 366 A C 2.207 179.760 177.584 -0.051 0.000 1.182 366 A CA 2.240 54.266 52.037 -0.018 0.000 0.633 366 A CB -0.559 18.429 19.000 -0.021 0.000 0.819 366 A HN 0.468 nan 8.150 nan 0.000 0.448 367 E N -0.848 119.303 120.200 -0.082 0.000 2.046 367 E HA 0.033 4.320 4.350 -0.106 0.000 0.190 367 E C 2.339 178.713 176.600 -0.376 0.000 0.982 367 E CA 0.785 57.093 56.400 -0.154 0.000 0.800 367 E CB -0.242 29.418 29.700 -0.067 0.000 0.756 367 E HN 0.586 nan 8.360 nan 0.000 0.449 368 A N 1.214 123.860 122.820 -0.290 0.000 1.908 368 A HA -0.195 4.062 4.320 -0.106 0.000 0.218 368 A C 2.361 179.693 177.584 -0.420 0.000 1.181 368 A CA 1.856 53.634 52.037 -0.432 0.000 0.627 368 A CB -0.796 18.108 19.000 -0.161 0.000 0.818 368 A HN 0.339 nan 8.150 nan 0.000 0.445 369 A N -0.380 122.391 122.820 -0.081 0.000 1.940 369 A HA -0.062 4.195 4.320 -0.106 0.000 0.219 369 A C 2.176 179.727 177.584 -0.055 0.000 1.176 369 A CA 1.493 53.577 52.037 0.078 0.000 0.631 369 A CB -0.542 18.515 19.000 0.094 0.000 0.814 369 A HN 0.485 nan 8.150 nan 0.000 0.446 370 L N -0.985 120.123 121.223 -0.191 0.000 2.017 370 L HA -0.217 4.059 4.340 -0.106 0.000 0.208 370 L C 3.178 179.843 176.870 -0.342 0.000 1.073 370 L CA 1.213 55.948 54.840 -0.176 0.000 0.745 370 L CB -0.783 41.203 42.059 -0.121 0.000 0.894 370 L HN 0.480 nan 8.230 nan 0.000 0.432 371 A N 0.348 122.681 122.820 -0.812 0.000 1.892 371 A HA -0.261 3.995 4.320 -0.106 0.000 0.218 371 A C 1.962 179.264 177.584 -0.470 0.000 1.188 371 A CA 1.944 53.489 52.037 -0.819 0.000 0.631 371 A CB -0.889 17.436 19.000 -1.124 0.000 0.822 371 A HN 0.317 nan 8.150 nan 0.000 0.447 372 F N -0.014 119.780 119.950 -0.260 0.000 2.146 372 F HA -0.070 4.390 4.527 -0.113 0.000 0.298 372 F C 2.379 178.020 175.800 -0.266 0.000 1.096 372 F CA 1.219 59.076 58.000 -0.239 0.000 1.275 372 F CB -0.855 38.020 39.000 -0.209 0.000 1.008 372 F HN 0.310 nan 8.300 nan 0.000 0.480 373 E N 0.156 120.343 120.200 -0.022 0.000 2.097 373 E HA -0.253 4.033 4.350 -0.106 0.000 0.196 373 E C 2.411 178.923 176.600 -0.147 0.000 1.000 373 E CA 1.183 57.591 56.400 0.013 0.000 0.804 373 E CB -0.329 29.497 29.700 0.209 0.000 0.740 373 E HN 0.374 nan 8.360 nan 0.000 0.454 374 A N 0.688 123.427 122.820 -0.136 0.000 1.898 374 A HA -0.132 4.125 4.320 -0.106 0.000 0.216 374 A C 2.464 179.928 177.584 -0.201 0.000 1.181 374 A CA 1.163 53.108 52.037 -0.155 0.000 0.620 374 A CB -0.507 18.464 19.000 -0.049 0.000 0.819 374 A HN 0.129 nan 8.150 nan 0.000 0.442 375 V N -0.823 118.983 119.914 -0.180 0.000 2.407 375 V HA -0.304 3.752 4.120 -0.106 0.000 0.248 375 V C 2.540 178.458 176.094 -0.293 0.000 1.055 375 V CA 1.919 64.112 62.300 -0.179 0.000 1.049 375 V CB -1.277 30.482 31.823 -0.107 0.000 0.662 375 V HN 0.699 nan 8.190 nan 0.000 0.455 376 C N -0.576 118.447 119.300 -0.462 0.000 2.457 376 C HA -0.119 4.277 4.460 -0.106 0.000 0.278 376 C C 2.852 177.540 174.990 -0.503 0.000 1.309 376 C CA 0.613 59.191 59.018 -0.732 0.000 1.735 376 C CB -0.921 26.014 27.740 -1.341 0.000 1.992 376 C HN 0.584 nan 8.230 nan 0.000 0.493 377 Q N 0.774 120.212 119.800 -0.604 0.000 2.084 377 Q HA -0.113 4.163 4.340 -0.106 0.000 0.202 377 Q C 2.446 178.275 176.000 -0.286 0.000 0.978 377 Q CA 1.858 57.318 55.803 -0.573 0.000 0.844 377 Q CB -0.237 28.080 28.738 -0.701 0.000 0.898 377 Q HN 0.752 nan 8.270 nan 0.000 0.426 378 A N 0.477 123.156 122.820 -0.235 0.000 1.878 378 A HA 0.263 4.519 4.320 -0.106 0.000 0.213 378 A C 1.206 178.734 177.584 -0.094 0.000 1.192 378 A CA 1.028 52.980 52.037 -0.143 0.000 0.619 378 A CB 0.124 19.051 19.000 -0.121 0.000 0.837 378 A HN 0.252 nan 8.150 nan 0.000 0.446 379 A N -0.526 122.234 122.820 -0.100 0.000 2.842 379 A HA 0.623 4.879 4.320 -0.106 0.000 0.339 379 A C -2.007 175.566 177.584 -0.017 0.000 1.177 379 A CA -1.130 50.881 52.037 -0.043 0.000 0.797 379 A CB 0.434 19.412 19.000 -0.036 0.000 1.094 379 A HN 0.119 nan 8.150 nan 0.000 0.474 380 P HA -0.191 nan 4.420 nan 0.000 0.221 380 P C 1.290 178.825 177.300 0.392 0.000 1.145 380 P CA 1.351 64.603 63.100 0.254 0.000 0.795 380 P CB 0.355 32.203 31.700 0.247 0.000 0.775 381 E N -0.348 119.975 120.200 0.205 0.000 2.478 381 E HA -0.066 4.221 4.350 -0.106 0.000 0.194 381 E C 0.537 177.236 176.600 0.165 0.000 1.045 381 E CA 0.214 56.721 56.400 0.178 0.000 0.868 381 E CB -0.372 29.389 29.700 0.102 0.000 0.885 381 E HN 0.212 nan 8.360 nan 0.000 0.505 382 R N 2.218 122.799 120.500 0.134 0.000 2.387 382 R HA 0.023 4.300 4.340 -0.106 0.000 0.321 382 R C 1.260 177.661 176.300 0.168 0.000 1.174 382 R CA -0.056 56.097 56.100 0.088 0.000 1.002 382 R CB 0.376 30.679 30.300 0.005 0.000 1.028 382 R HN 0.178 nan 8.270 nan 0.000 0.482 383 E N 3.465 123.765 120.200 0.167 0.000 2.097 383 E HA -0.261 4.025 4.350 -0.106 0.000 0.196 383 E C 1.034 177.707 176.600 0.122 0.000 1.000 383 E CA 1.686 58.194 56.400 0.180 0.000 0.804 383 E CB 0.394 30.145 29.700 0.085 0.000 0.740 383 E HN 0.637 nan 8.360 nan 0.000 0.454 384 E N 0.100 120.324 120.200 0.040 0.000 2.274 384 E HA -0.074 4.213 4.350 -0.106 0.000 0.194 384 E C 1.880 178.422 176.600 -0.097 0.000 0.996 384 E CA 0.870 57.254 56.400 -0.027 0.000 0.840 384 E CB -0.316 29.367 29.700 -0.027 0.000 0.772 384 E HN 0.239 nan 8.360 nan 0.000 0.491 385 A N 1.140 123.909 122.820 -0.086 0.000 1.898 385 A HA -0.095 4.162 4.320 -0.106 0.000 0.216 385 A C 1.942 179.357 177.584 -0.282 0.000 1.181 385 A CA 1.143 53.069 52.037 -0.185 0.000 0.620 385 A CB -1.138 17.720 19.000 -0.236 0.000 0.819 385 A HN 0.382 nan 8.150 nan 0.000 0.442 386 W N -0.378 120.846 121.300 -0.128 0.000 2.381 386 W HA -0.030 4.551 4.660 -0.132 0.000 0.301 386 W C 2.586 179.003 176.519 -0.171 0.000 1.205 386 W CA 1.310 58.567 57.345 -0.147 0.000 1.285 386 W CB -0.093 29.317 29.460 -0.084 0.000 1.133 386 W HN 0.297 nan 8.180 nan 0.000 0.521 387 R N 0.395 120.930 120.500 0.059 0.000 2.070 387 R HA -0.166 4.110 4.340 -0.106 0.000 0.232 387 R C 2.174 178.359 176.300 -0.192 0.000 1.138 387 R CA 2.235 58.306 56.100 -0.048 0.000 0.936 387 R CB -0.781 29.483 30.300 -0.060 0.000 0.839 387 R HN -0.024 nan 8.270 nan 0.000 0.429 388 S N 1.312 116.779 115.700 -0.388 0.000 2.374 388 S HA -0.185 4.221 4.470 -0.106 0.000 0.227 388 S C 1.771 175.932 174.600 -0.730 0.000 1.037 388 S CA 1.375 59.128 58.200 -0.745 0.000 1.024 388 S CB -0.411 61.942 63.200 -1.413 0.000 0.861 388 S HN 0.335 nan 8.310 nan 0.000 0.456 389 L N 2.027 122.924 121.223 -0.543 0.000 2.083 389 L HA 0.018 4.294 4.340 -0.106 0.000 0.209 389 L C 2.188 179.024 176.870 -0.057 0.000 1.083 389 L CA 2.034 56.765 54.840 -0.183 0.000 0.752 389 L CB -1.306 40.672 42.059 -0.136 0.000 0.899 389 L HN 0.288 nan 8.230 nan 0.000 0.433 390 G N -0.660 108.113 108.800 -0.045 0.000 2.394 390 G HA2 -0.176 3.720 3.960 -0.106 0.000 0.214 390 G HA3 -0.176 3.720 3.960 -0.106 0.000 0.214 390 G C 1.571 176.463 174.900 -0.014 0.000 1.176 390 G CA 0.873 45.983 45.100 0.017 0.000 0.786 390 G HN 0.432 nan 8.290 nan 0.000 0.533 391 L N 0.616 121.802 121.223 -0.062 0.000 2.046 391 L HA -0.092 4.184 4.340 -0.106 0.000 0.208 391 L C 3.176 180.021 176.870 -0.042 0.000 1.077 391 L CA 1.625 56.430 54.840 -0.058 0.000 0.747 391 L CB -0.884 41.119 42.059 -0.093 0.000 0.896 391 L HN 0.147 nan 8.230 nan 0.000 0.432 392 T N -1.239 113.286 114.554 -0.048 0.000 2.708 392 T HA -0.180 4.106 4.350 -0.106 0.000 0.266 392 T C 1.954 176.675 174.700 0.036 0.000 1.037 392 T CA 1.035 63.141 62.100 0.010 0.000 1.146 392 T CB -0.141 68.785 68.868 0.095 0.000 0.865 392 T HN 0.286 nan 8.240 nan 0.000 0.435 393 Q N 0.875 120.704 119.800 0.049 0.000 2.084 393 Q HA -0.009 4.267 4.340 -0.106 0.000 0.202 393 Q C 2.772 178.795 176.000 0.038 0.000 0.978 393 Q CA 1.601 57.440 55.803 0.060 0.000 0.844 393 Q CB -0.785 28.010 28.738 0.096 0.000 0.898 393 Q HN 0.580 nan 8.270 nan 0.000 0.426 394 A N 1.619 124.456 122.820 0.029 0.000 1.865 394 A HA -0.226 4.030 4.320 -0.106 0.000 0.217 394 A C 1.971 179.597 177.584 0.071 0.000 1.191 394 A CA 1.675 53.729 52.037 0.028 0.000 0.623 394 A CB -0.613 18.397 19.000 0.018 0.000 0.826 394 A HN 0.425 nan 8.150 nan 0.000 0.444 395 E N -0.535 119.720 120.200 0.092 0.000 2.219 395 E HA -0.204 4.082 4.350 -0.106 0.000 0.198 395 E C 0.868 177.571 176.600 0.172 0.000 0.998 395 E CA 1.091 57.603 56.400 0.187 0.000 0.818 395 E CB -0.219 29.476 29.700 -0.009 0.000 0.741 395 E HN 0.518 nan 8.360 nan 0.000 0.477 396 N N 0.755 119.503 118.700 0.082 0.000 2.322 396 N HA -0.049 4.627 4.740 -0.106 0.000 0.216 396 N C -0.612 174.900 175.510 0.003 0.000 1.144 396 N CA 0.220 53.300 53.050 0.050 0.000 0.830 396 N CB 0.118 38.626 38.487 0.036 0.000 1.034 396 N HN -0.038 nan 8.380 nan 0.000 0.484 397 E N -0.186 120.007 120.200 -0.012 0.000 2.553 397 E HA -0.219 4.067 4.350 -0.106 0.000 0.264 397 E C -1.170 175.369 176.600 -0.101 0.000 1.068 397 E CA 0.742 57.080 56.400 -0.103 0.000 0.774 397 E CB -1.621 27.961 29.700 -0.196 0.000 1.349 397 E HN 0.451 nan 8.360 nan 0.000 0.404 398 K N 0.096 120.467 120.400 -0.049 0.000 2.920 398 K HA 0.193 4.449 4.320 -0.106 0.000 0.175 398 K C -0.117 176.466 176.600 -0.028 0.000 1.099 398 K CA -0.473 55.790 56.287 -0.040 0.000 0.939 398 K CB 0.870 33.361 32.500 -0.015 0.000 1.148 398 K HN -0.045 nan 8.250 nan 0.000 0.613 399 D N 1.108 121.480 120.400 -0.047 0.000 2.149 399 D HA -0.153 4.423 4.640 -0.106 0.000 0.198 399 D C 1.952 178.223 176.300 -0.048 0.000 0.990 399 D CA 1.590 55.559 54.000 -0.051 0.000 0.839 399 D CB 0.099 40.858 40.800 -0.068 0.000 0.948 399 D HN 0.648 nan 8.370 nan 0.000 0.460 400 G N 1.425 110.201 108.800 -0.040 0.000 2.631 400 G HA2 -0.278 3.618 3.960 -0.106 0.000 0.219 400 G HA3 -0.278 3.618 3.960 -0.106 0.000 0.219 400 G C 1.772 176.663 174.900 -0.015 0.000 1.214 400 G CA 0.817 45.897 45.100 -0.032 0.000 0.785 400 G HN 0.285 nan 8.290 nan 0.000 0.596 401 L N 0.647 121.865 121.223 -0.008 0.000 2.093 401 L HA 0.012 4.288 4.340 -0.106 0.000 0.208 401 L C 3.468 180.454 176.870 0.194 0.000 1.085 401 L CA 0.805 55.681 54.840 0.061 0.000 0.755 401 L CB -0.572 41.500 42.059 0.022 0.000 0.904 401 L HN 0.339 nan 8.230 nan 0.000 0.435 402 A N 0.861 123.739 122.820 0.098 0.000 1.884 402 A HA -0.255 4.002 4.320 -0.106 0.000 0.219 402 A C 2.226 179.840 177.584 0.049 0.000 1.197 402 A CA 1.987 54.065 52.037 0.068 0.000 0.637 402 A CB -0.782 18.222 19.000 0.006 0.000 0.827 402 A HN 0.341 nan 8.150 nan 0.000 0.450 403 I N -0.453 120.110 120.570 -0.011 0.000 2.142 403 I HA -0.273 3.833 4.170 -0.106 0.000 0.240 403 I C 2.373 178.504 176.117 0.024 0.000 1.078 403 I CA 1.486 62.747 61.300 -0.066 0.000 1.343 403 I CB -0.353 37.558 38.000 -0.147 0.000 1.046 403 I HN 0.343 nan 8.210 nan 0.000 0.405 404 I N 0.754 121.377 120.570 0.088 0.000 2.118 404 I HA -0.374 3.732 4.170 -0.106 0.000 0.241 404 I C 2.797 179.043 176.117 0.215 0.000 1.070 404 I CA 1.673 63.066 61.300 0.155 0.000 1.327 404 I CB -0.597 37.552 38.000 0.249 0.000 1.034 404 I HN 0.237 nan 8.210 nan 0.000 0.405 405 A N 0.851 123.848 122.820 0.294 0.000 1.858 405 A HA -0.167 4.089 4.320 -0.106 0.000 0.216 405 A C 2.274 179.961 177.584 0.171 0.000 1.190 405 A CA 1.553 53.777 52.037 0.311 0.000 0.617 405 A CB -0.964 18.198 19.000 0.269 0.000 0.827 405 A HN 0.406 nan 8.150 nan 0.000 0.443 406 L N -0.183 121.093 121.223 0.089 0.000 2.201 406 L HA -0.154 4.122 4.340 -0.106 0.000 0.212 406 L C 2.076 178.932 176.870 -0.023 0.000 1.105 406 L CA 0.795 55.652 54.840 0.028 0.000 0.775 406 L CB -0.545 41.516 42.059 0.002 0.000 0.913 406 L HN 0.353 nan 8.230 nan 0.000 0.440 407 N N -0.995 117.676 118.700 -0.049 0.000 2.309 407 N HA -0.149 4.527 4.740 -0.106 0.000 0.182 407 N C 1.781 177.145 175.510 -0.243 0.000 1.018 407 N CA 0.923 53.905 53.050 -0.114 0.000 0.876 407 N CB -0.188 38.232 38.487 -0.111 0.000 0.972 407 N HN 0.441 nan 8.380 nan 0.000 0.434 408 H N 0.650 119.491 119.070 -0.382 0.000 2.299 408 H HA 0.031 4.517 4.556 -0.118 0.000 0.302 408 H C 1.887 176.977 175.328 -0.397 0.000 1.078 408 H CA 1.452 57.121 56.048 -0.631 0.000 1.323 408 H CB -0.098 28.689 29.762 -1.624 0.000 1.381 408 H HN 0.196 nan 8.280 nan 0.000 0.498 409 A N 1.458 124.217 122.820 -0.103 0.000 1.908 409 A HA -0.214 4.042 4.320 -0.106 0.000 0.218 409 A C 2.465 180.012 177.584 -0.061 0.000 1.181 409 A CA 1.733 53.768 52.037 -0.003 0.000 0.627 409 A CB -0.595 18.436 19.000 0.050 0.000 0.818 409 A HN 0.329 nan 8.150 nan 0.000 0.445 410 R N -1.353 119.092 120.500 -0.093 0.000 2.115 410 R HA -0.149 4.127 4.340 -0.106 0.000 0.230 410 R C 2.034 178.302 176.300 -0.054 0.000 1.111 410 R CA 1.911 57.950 56.100 -0.102 0.000 0.976 410 R CB -0.296 29.970 30.300 -0.057 0.000 0.870 410 R HN 0.472 nan 8.270 nan 0.000 0.445 411 M N 0.706 120.260 119.600 -0.077 0.000 2.156 411 M HA -0.037 4.379 4.480 -0.106 0.000 0.264 411 M C 1.745 178.022 176.300 -0.038 0.000 1.067 411 M CA 1.582 56.843 55.300 -0.065 0.000 1.131 411 M CB -0.174 32.357 32.600 -0.115 0.000 1.368 411 M HN 0.202 nan 8.290 nan 0.000 0.416 412 L N -0.919 120.283 121.223 -0.036 0.000 2.156 412 L HA -0.003 4.273 4.340 -0.106 0.000 0.208 412 L C 0.162 177.034 176.870 0.003 0.000 1.095 412 L CA 0.664 55.504 54.840 0.001 0.000 0.770 412 L CB -0.256 41.824 42.059 0.036 0.000 0.914 412 L HN 0.270 nan 8.230 nan 0.000 0.439 413 D N -0.813 119.579 120.400 -0.013 0.000 2.328 413 D HA 0.144 4.721 4.640 -0.106 0.000 0.243 413 D C -2.083 174.196 176.300 -0.035 0.000 1.324 413 D CA -1.673 52.317 54.000 -0.016 0.000 0.966 413 D CB 1.395 42.187 40.800 -0.013 0.000 1.324 413 D HN -0.176 nan 8.370 nan 0.000 0.549 414 P HA 0.031 nan 4.420 nan 0.000 0.242 414 P C 0.681 178.067 177.300 0.143 0.000 1.197 414 P CA 0.474 63.615 63.100 0.068 0.000 0.765 414 P CB 0.064 31.816 31.700 0.086 0.000 0.936 415 K N -0.436 119.993 120.400 0.047 0.000 2.373 415 K HA 0.080 4.336 4.320 -0.106 0.000 0.202 415 K C 0.504 177.108 176.600 0.006 0.000 1.025 415 K CA -0.038 56.279 56.287 0.049 0.000 1.115 415 K CB -0.561 31.946 32.500 0.012 0.000 0.858 415 K HN -0.002 nan 8.250 nan 0.000 0.525 416 D N 1.443 121.807 120.400 -0.060 0.000 2.359 416 D HA 0.052 4.628 4.640 -0.106 0.000 0.250 416 D C 1.322 177.579 176.300 -0.072 0.000 1.264 416 D CA -0.430 53.526 54.000 -0.073 0.000 0.911 416 D CB 0.382 41.125 40.800 -0.095 0.000 1.056 416 D HN 0.486 nan 8.370 nan 0.000 0.499 417 I N 1.428 122.018 120.570 0.033 0.000 2.546 417 I HA -0.089 4.018 4.170 -0.106 0.000 0.255 417 I C 1.790 178.065 176.117 0.265 0.000 1.163 417 I CA 0.589 61.982 61.300 0.155 0.000 1.457 417 I CB -0.041 37.959 38.000 0.002 0.000 1.092 417 I HN 0.232 nan 8.210 nan 0.000 0.434 418 A N 1.607 124.506 122.820 0.132 0.000 1.933 418 A HA -0.064 4.192 4.320 -0.106 0.000 0.218 418 A C 2.378 180.001 177.584 0.066 0.000 1.175 418 A CA 2.003 54.107 52.037 0.112 0.000 0.628 418 A CB -0.957 18.070 19.000 0.045 0.000 0.814 418 A HN 0.369 nan 8.150 nan 0.000 0.444 419 V N -0.384 119.520 119.914 -0.017 0.000 2.358 419 V HA -0.213 3.843 4.120 -0.106 0.000 0.246 419 V C 2.423 178.515 176.094 -0.003 0.000 1.047 419 V CA 1.954 64.213 62.300 -0.067 0.000 1.035 419 V CB -1.090 30.629 31.823 -0.173 0.000 0.658 419 V HN 0.634 nan 8.190 nan 0.000 0.452 420 H N 0.621 119.767 119.070 0.128 0.000 2.353 420 H HA -0.067 4.424 4.556 -0.107 0.000 0.300 420 H C 2.400 177.816 175.328 0.146 0.000 1.090 420 H CA 1.738 57.884 56.048 0.163 0.000 1.327 420 H CB -0.626 29.275 29.762 0.232 0.000 1.383 420 H HN 0.454 nan 8.280 nan 0.000 0.508 421 A N 1.089 124.075 122.820 0.277 0.000 1.902 421 A HA -0.070 4.186 4.320 -0.106 0.000 0.217 421 A C 2.700 180.273 177.584 -0.019 0.000 1.181 421 A CA 1.835 53.866 52.037 -0.010 0.000 0.623 421 A CB -0.820 18.133 19.000 -0.078 0.000 0.818 421 A HN 0.438 nan 8.150 nan 0.000 0.443 422 A N -0.486 122.348 122.820 0.023 0.000 1.930 422 A HA 0.023 4.279 4.320 -0.106 0.000 0.217 422 A C 2.158 179.737 177.584 -0.007 0.000 1.175 422 A CA 1.347 53.383 52.037 -0.002 0.000 0.627 422 A CB -0.539 18.458 19.000 -0.005 0.000 0.815 422 A HN 0.462 nan 8.150 nan 0.000 0.443 423 L N -0.780 120.464 121.223 0.035 0.000 2.046 423 L HA -0.206 4.070 4.340 -0.106 0.000 0.208 423 L C 3.084 180.009 176.870 0.092 0.000 1.077 423 L CA 1.068 55.932 54.840 0.041 0.000 0.747 423 L CB -0.441 41.717 42.059 0.165 0.000 0.896 423 L HN 0.445 nan 8.230 nan 0.000 0.432 424 A N -0.674 122.201 122.820 0.092 0.000 1.933 424 A HA -0.136 4.120 4.320 -0.106 0.000 0.218 424 A C 2.281 179.879 177.584 0.022 0.000 1.175 424 A CA 1.692 53.767 52.037 0.063 0.000 0.628 424 A CB -0.651 18.332 19.000 -0.029 0.000 0.814 424 A HN 0.216 nan 8.150 nan 0.000 0.444 425 V N -0.641 119.263 119.914 -0.017 0.000 2.255 425 V HA -0.179 3.877 4.120 -0.106 0.000 0.243 425 V C 2.772 178.850 176.094 -0.026 0.000 1.038 425 V CA 2.216 64.502 62.300 -0.023 0.000 1.008 425 V CB -0.915 30.893 31.823 -0.024 0.000 0.645 425 V HN 0.537 nan 8.190 nan 0.000 0.449 426 S N -1.098 114.564 115.700 -0.063 0.000 2.365 426 S HA -0.242 4.164 4.470 -0.106 0.000 0.225 426 S C 1.937 176.473 174.600 -0.107 0.000 1.039 426 S CA 1.593 59.726 58.200 -0.112 0.000 1.033 426 S CB -0.464 62.630 63.200 -0.177 0.000 0.887 426 S HN 0.625 nan 8.310 nan 0.000 0.447 427 H N 1.026 120.087 119.070 -0.014 0.000 2.353 427 H HA -0.018 4.480 4.556 -0.097 0.000 0.300 427 H C 2.514 177.823 175.328 -0.031 0.000 1.090 427 H CA 1.690 57.731 56.048 -0.011 0.000 1.327 427 H CB -0.954 28.814 29.762 0.011 0.000 1.383 427 H HN 0.332 nan 8.280 nan 0.000 0.508 428 T N 1.665 116.276 114.554 0.094 0.000 2.684 428 T HA -0.144 4.143 4.350 -0.106 0.000 0.267 428 T C 1.896 176.536 174.700 -0.099 0.000 1.036 428 T CA 1.444 63.561 62.100 0.029 0.000 1.148 428 T CB -0.131 68.753 68.868 0.026 0.000 0.863 428 T HN 0.373 nan 8.240 nan 0.000 0.436 429 N N 1.075 119.709 118.700 -0.110 0.000 2.166 429 N HA -0.065 4.611 4.740 -0.106 0.000 0.186 429 N C 1.673 176.959 175.510 -0.374 0.000 1.019 429 N CA 0.859 53.791 53.050 -0.198 0.000 0.856 429 N CB -0.177 38.255 38.487 -0.092 0.000 0.993 429 N HN 0.451 nan 8.380 nan 0.000 0.426 430 E N 0.184 120.256 120.200 -0.214 0.000 2.479 430 E HA -0.004 4.282 4.350 -0.106 0.000 0.193 430 E C -0.461 176.133 176.600 -0.010 0.000 1.049 430 E CA -0.035 56.305 56.400 -0.099 0.000 0.870 430 E CB -0.048 29.664 29.700 0.020 0.000 0.944 430 E HN 0.409 nan 8.360 nan 0.000 0.492 431 H N 0.199 119.337 119.070 0.113 0.000 2.826 431 H HA -0.118 4.375 4.556 -0.105 0.000 0.306 431 H C -0.570 174.821 175.328 0.105 0.000 1.235 431 H CA 0.440 56.555 56.048 0.112 0.000 1.150 431 H CB -2.296 27.521 29.762 0.092 0.000 1.409 431 H HN 0.142 nan 8.280 nan 0.000 0.420 432 N N 0.431 119.235 118.700 0.174 0.000 2.801 432 N HA 0.386 5.063 4.740 -0.106 0.000 0.235 432 N C 1.216 176.771 175.510 0.075 0.000 1.069 432 N CA 0.571 53.684 53.050 0.105 0.000 0.946 432 N CB 1.340 39.878 38.487 0.085 0.000 1.212 432 N HN 0.464 nan 8.380 nan 0.000 0.509 433 A N 2.464 125.362 122.820 0.129 0.000 1.858 433 A HA -0.174 4.082 4.320 -0.106 0.000 0.216 433 A C 1.969 179.620 177.584 0.111 0.000 1.190 433 A CA 1.113 53.267 52.037 0.194 0.000 0.617 433 A CB -0.251 18.955 19.000 0.345 0.000 0.827 433 A HN 0.530 nan 8.150 nan 0.000 0.443 434 N N 0.215 118.947 118.700 0.054 0.000 2.104 434 N HA -0.184 4.492 4.740 -0.106 0.000 0.190 434 N C 1.957 177.429 175.510 -0.064 0.000 1.024 434 N CA 1.604 54.657 53.050 0.006 0.000 0.853 434 N CB -0.317 38.159 38.487 -0.019 0.000 1.008 434 N HN 0.501 nan 8.380 nan 0.000 0.424 435 A N 1.089 123.804 122.820 -0.175 0.000 1.929 435 A HA 0.117 4.373 4.320 -0.106 0.000 0.216 435 A C 2.407 179.869 177.584 -0.202 0.000 1.176 435 A CA 1.505 53.341 52.037 -0.334 0.000 0.628 435 A CB -0.598 17.874 19.000 -0.880 0.000 0.816 435 A HN 0.324 nan 8.150 nan 0.000 0.444 436 A N -0.041 122.718 122.820 -0.101 0.000 1.883 436 A HA -0.085 4.171 4.320 -0.106 0.000 0.217 436 A C 2.153 179.737 177.584 -0.001 0.000 1.186 436 A CA 1.582 53.641 52.037 0.037 0.000 0.624 436 A CB -0.633 18.412 19.000 0.075 0.000 0.822 436 A HN 0.469 nan 8.150 nan 0.000 0.444 437 L N -1.006 120.207 121.223 -0.017 0.000 2.093 437 L HA -0.143 4.133 4.340 -0.106 0.000 0.208 437 L C 2.987 179.834 176.870 -0.039 0.000 1.085 437 L CA 0.926 55.743 54.840 -0.039 0.000 0.755 437 L CB -0.418 41.634 42.059 -0.011 0.000 0.904 437 L HN 0.439 nan 8.230 nan 0.000 0.435 438 A N -1.042 121.756 122.820 -0.036 0.000 2.014 438 A HA -0.104 4.152 4.320 -0.106 0.000 0.218 438 A C 2.454 180.017 177.584 -0.035 0.000 1.163 438 A CA 1.595 53.608 52.037 -0.041 0.000 0.652 438 A CB -0.277 18.694 19.000 -0.047 0.000 0.808 438 A HN 0.352 nan 8.150 nan 0.000 0.449 439 S N -0.011 115.695 115.700 0.011 0.000 2.377 439 S HA 0.014 4.420 4.470 -0.106 0.000 0.223 439 S C 1.802 176.447 174.600 0.075 0.000 1.030 439 S CA 1.039 59.283 58.200 0.074 0.000 0.970 439 S CB -0.399 62.903 63.200 0.171 0.000 0.830 439 S HN 0.522 nan 8.310 nan 0.000 0.473 440 L N 1.258 122.500 121.223 0.032 0.000 2.042 440 L HA -0.146 4.130 4.340 -0.106 0.000 0.210 440 L C 2.754 179.688 176.870 0.106 0.000 1.076 440 L CA 1.426 56.289 54.840 0.039 0.000 0.749 440 L CB -0.509 41.496 42.059 -0.089 0.000 0.893 440 L HN 0.265 nan 8.230 nan 0.000 0.432 441 R N 0.326 120.829 120.500 0.005 0.000 2.080 441 R HA -0.203 4.074 4.340 -0.106 0.000 0.236 441 R C 2.385 178.654 176.300 -0.053 0.000 1.137 441 R CA 1.711 57.798 56.100 -0.023 0.000 0.943 441 R CB -0.331 29.937 30.300 -0.055 0.000 0.846 441 R HN 0.344 nan 8.270 nan 0.000 0.431 442 A N 0.116 122.850 122.820 -0.143 0.000 1.940 442 A HA -0.225 4.032 4.320 -0.106 0.000 0.219 442 A C 1.928 179.327 177.584 -0.308 0.000 1.176 442 A CA 1.481 53.305 52.037 -0.354 0.000 0.631 442 A CB -1.089 17.465 19.000 -0.743 0.000 0.814 442 A HN 0.785 nan 8.150 nan 0.000 0.446 443 W N 0.323 121.477 121.300 -0.244 0.000 2.355 443 W HA -0.153 4.443 4.660 -0.107 0.000 0.309 443 W C 1.666 178.182 176.519 -0.005 0.000 1.206 443 W CA 1.802 59.135 57.345 -0.021 0.000 1.284 443 W CB -0.396 29.077 29.460 0.021 0.000 1.145 443 W HN 0.277 nan 8.180 nan 0.000 0.502 444 L N 0.843 121.990 121.223 -0.126 0.000 2.005 444 L HA -0.081 4.195 4.340 -0.106 0.000 0.207 444 L C 2.310 179.027 176.870 -0.255 0.000 1.072 444 L CA 2.039 56.647 54.840 -0.387 0.000 0.744 444 L CB -0.919 41.104 42.059 -0.060 0.000 0.895 444 L HN 0.089 nan 8.230 nan 0.000 0.433 445 L N -1.019 120.116 121.223 -0.147 0.000 2.552 445 L HA -0.006 4.270 4.340 -0.106 0.000 0.227 445 L C 1.860 178.666 176.870 -0.107 0.000 1.146 445 L CA 0.309 55.088 54.840 -0.101 0.000 0.858 445 L CB -0.451 41.562 42.059 -0.078 0.000 0.969 445 L HN 0.176 nan 8.230 nan 0.000 0.451 446 S N -0.888 114.730 115.700 -0.138 0.000 2.603 446 S HA 0.042 4.449 4.470 -0.106 0.000 0.220 446 S C 0.606 175.131 174.600 -0.125 0.000 0.967 446 S CA 0.230 58.376 58.200 -0.090 0.000 0.920 446 S CB -0.109 63.091 63.200 0.001 0.000 0.773 446 S HN 0.443 nan 8.310 nan 0.000 0.529 447 Q N 1.051 120.742 119.800 -0.182 0.000 2.314 447 Q HA 0.236 4.512 4.340 -0.106 0.000 0.259 447 Q C -2.009 173.886 176.000 -0.175 0.000 0.951 447 Q CA -2.368 53.314 55.803 -0.201 0.000 0.909 447 Q CB 1.201 29.779 28.738 -0.268 0.000 1.236 447 Q HN -0.011 nan 8.270 nan 0.000 0.444 448 P HA -0.294 nan 4.420 nan 0.000 0.217 448 P C 1.158 178.337 177.300 -0.203 0.000 1.151 448 P CA 1.387 64.399 63.100 -0.146 0.000 0.849 448 P CB 0.297 31.920 31.700 -0.128 0.000 0.787 449 Q N -1.783 117.815 119.800 -0.336 0.000 2.096 449 Q HA -0.205 4.071 4.340 -0.106 0.000 0.204 449 Q C 0.871 176.576 176.000 -0.492 0.000 0.982 449 Q CA 1.618 57.100 55.803 -0.535 0.000 0.850 449 Q CB -0.152 28.032 28.738 -0.925 0.000 0.901 449 Q HN 0.336 nan 8.270 nan 0.000 0.422 450 Y N -1.014 119.205 120.300 -0.135 0.000 2.527 450 Y HA 0.126 4.612 4.550 -0.107 0.000 0.247 450 Y C 1.566 177.396 175.900 -0.117 0.000 1.138 450 Y CA 0.174 58.198 58.100 -0.127 0.000 1.228 450 Y CB 0.087 38.448 38.460 -0.164 0.000 1.252 450 Y HN 0.245 nan 8.280 nan 0.000 0.531 451 E N 0.427 120.623 120.200 -0.006 0.000 2.209 451 E HA -0.245 4.041 4.350 -0.106 0.000 0.196 451 E C 1.137 177.726 176.600 -0.018 0.000 0.993 451 E CA 1.223 57.606 56.400 -0.028 0.000 0.819 451 E CB -0.003 29.665 29.700 -0.054 0.000 0.745 451 E HN 0.320 nan 8.360 nan 0.000 0.477 452 Q N 0.932 120.725 119.800 -0.012 0.000 2.096 452 Q HA -0.044 4.232 4.340 -0.106 0.000 0.204 452 Q C 1.483 177.478 176.000 -0.008 0.000 0.982 452 Q CA 0.786 56.581 55.803 -0.012 0.000 0.850 452 Q CB -0.577 28.155 28.738 -0.010 0.000 0.901 452 Q HN 0.359 nan 8.270 nan 0.000 0.422 475 F N 6.239 126.082 119.950 -0.178 0.000 2.334 475 F HA 0.542 5.003 4.527 -0.109 0.000 0.365 475 F C 0.946 176.703 175.800 -0.071 0.000 1.124 475 F CA -1.568 56.272 58.000 -0.268 0.000 1.166 475 F CB 0.458 39.053 39.000 -0.675 0.000 1.355 475 F HN 0.731 nan 8.300 nan 0.000 0.532 476 F N 4.903 124.575 119.950 -0.462 0.000 2.045 476 F HA -0.298 4.165 4.527 -0.108 0.000 0.297 476 F C 2.062 177.607 175.800 -0.425 0.000 1.114 476 F CA 2.546 60.322 58.000 -0.373 0.000 1.207 476 F CB -0.590 38.224 39.000 -0.310 0.000 0.964 476 F HN 0.451 nan 8.300 nan 0.000 0.486 477 A N -0.496 121.806 122.820 -0.863 0.000 2.019 477 A HA 0.358 4.615 4.320 -0.106 0.000 0.219 477 A C 1.285 178.615 177.584 -0.424 0.000 1.164 477 A CA 1.220 52.843 52.037 -0.689 0.000 0.644 477 A CB -1.022 17.701 19.000 -0.461 0.000 0.805 477 A HN 0.870 nan 8.150 nan 0.000 0.449 478 A N -1.392 121.280 122.820 -0.247 0.000 3.200 478 A HA 0.531 4.787 4.320 -0.106 0.000 0.274 478 A C -1.847 175.886 177.584 0.248 0.000 1.220 478 A CA -0.349 51.733 52.037 0.075 0.000 0.904 478 A CB 0.383 19.524 19.000 0.235 0.000 1.415 478 A HN 0.096 nan 8.150 nan 0.000 0.630 479 P HA -0.169 nan 4.420 nan 0.000 0.215 479 P C 1.034 178.448 177.300 0.190 0.000 1.157 479 P CA 1.556 64.751 63.100 0.158 0.000 0.863 479 P CB 0.174 31.905 31.700 0.052 0.000 0.787 480 N N -0.380 118.387 118.700 0.112 0.000 2.207 480 N HA -0.113 4.563 4.740 -0.106 0.000 0.182 480 N C 1.741 177.305 175.510 0.091 0.000 1.020 480 N CA 0.734 53.836 53.050 0.087 0.000 0.858 480 N CB -0.398 38.114 38.487 0.042 0.000 0.991 480 N HN 0.097 nan 8.380 nan 0.000 0.427 481 E N 0.194 120.453 120.200 0.099 0.000 2.097 481 E HA -0.235 4.051 4.350 -0.106 0.000 0.196 481 E C 1.516 178.165 176.600 0.081 0.000 1.000 481 E CA 1.098 57.545 56.400 0.077 0.000 0.804 481 E CB -0.279 29.474 29.700 0.088 0.000 0.740 481 E HN 0.469 nan 8.360 nan 0.000 0.454 482 Y N 0.481 120.791 120.300 0.017 0.000 2.133 482 Y HA -0.226 4.259 4.550 -0.108 0.000 0.287 482 Y C 2.695 178.570 175.900 -0.040 0.000 1.134 482 Y CA 2.697 60.754 58.100 -0.073 0.000 1.133 482 Y CB -0.543 37.861 38.460 -0.093 0.000 0.987 482 Y HN 0.001 nan 8.280 nan 0.000 0.502 483 R N 0.937 121.545 120.500 0.180 0.000 2.133 483 R HA -0.288 3.988 4.340 -0.106 0.000 0.245 483 R C 2.154 178.435 176.300 -0.031 0.000 1.137 483 R CA 2.319 58.467 56.100 0.080 0.000 0.947 483 R CB -1.847 28.513 30.300 0.100 0.000 0.865 483 R HN 0.739 nan 8.270 nan 0.000 0.437 484 E N -0.694 119.491 120.200 -0.026 0.000 2.051 484 E HA -0.170 4.116 4.350 -0.106 0.000 0.192 484 E C 2.251 178.791 176.600 -0.100 0.000 0.991 484 E CA 1.443 57.814 56.400 -0.049 0.000 0.799 484 E CB -0.446 29.235 29.700 -0.031 0.000 0.748 484 E HN 0.592 nan 8.360 nan 0.000 0.449 485 C N 0.614 119.823 119.300 -0.153 0.000 2.413 485 C HA -0.120 4.276 4.460 -0.106 0.000 0.277 485 C C 2.850 177.678 174.990 -0.270 0.000 1.228 485 C CA 1.234 60.121 59.018 -0.218 0.000 1.731 485 C CB -1.095 26.472 27.740 -0.289 0.000 2.042 485 C HN 0.505 nan 8.230 nan 0.000 0.468 486 R N -0.126 120.155 120.500 -0.365 0.000 2.105 486 R HA -0.144 4.132 4.340 -0.106 0.000 0.239 486 R C 2.033 178.309 176.300 -0.041 0.000 1.135 486 R CA 2.047 57.986 56.100 -0.268 0.000 0.967 486 R CB -0.412 29.698 30.300 -0.317 0.000 0.861 486 R HN 0.545 nan 8.270 nan 0.000 0.442 487 T N 1.113 115.628 114.554 -0.067 0.000 2.770 487 T HA -0.053 4.233 4.350 -0.106 0.000 0.263 487 T C 1.797 176.480 174.700 -0.029 0.000 1.039 487 T CA 1.083 63.169 62.100 -0.024 0.000 1.142 487 T CB -0.069 68.781 68.868 -0.031 0.000 0.868 487 T HN 0.144 nan 8.240 nan 0.000 0.435 488 L N 0.445 121.628 121.223 -0.067 0.000 2.017 488 L HA -0.024 4.252 4.340 -0.106 0.000 0.208 488 L C 2.529 179.329 176.870 -0.116 0.000 1.073 488 L CA 1.164 55.957 54.840 -0.077 0.000 0.745 488 L CB -0.597 41.414 42.059 -0.080 0.000 0.894 488 L HN 0.229 nan 8.230 nan 0.000 0.432 489 L N -1.212 119.919 121.223 -0.154 0.000 2.046 489 L HA -0.247 4.029 4.340 -0.106 0.000 0.208 489 L C 2.764 179.469 176.870 -0.276 0.000 1.077 489 L CA 1.149 55.848 54.840 -0.236 0.000 0.747 489 L CB -0.813 41.061 42.059 -0.309 0.000 0.896 489 L HN 0.380 nan 8.230 nan 0.000 0.432 490 H N -0.500 118.468 119.070 -0.171 0.000 2.423 490 H HA -0.066 4.426 4.556 -0.106 0.000 0.297 490 H C 2.240 177.508 175.328 -0.100 0.000 1.075 490 H CA 1.356 57.331 56.048 -0.122 0.000 1.342 490 H CB 0.156 29.871 29.762 -0.078 0.000 1.395 490 H HN 0.360 nan 8.280 nan 0.000 0.530 491 A N 1.103 123.929 122.820 0.011 0.000 1.902 491 A HA -0.077 4.179 4.320 -0.106 0.000 0.217 491 A C 2.690 180.244 177.584 -0.050 0.000 1.181 491 A CA 1.490 53.520 52.037 -0.012 0.000 0.623 491 A CB -0.696 18.295 19.000 -0.014 0.000 0.818 491 A HN 0.421 nan 8.150 nan 0.000 0.443 492 A N -0.783 121.947 122.820 -0.149 0.000 1.933 492 A HA -0.037 4.219 4.320 -0.106 0.000 0.218 492 A C 2.027 179.492 177.584 -0.198 0.000 1.175 492 A CA 1.687 53.553 52.037 -0.286 0.000 0.628 492 A CB -0.495 18.070 19.000 -0.726 0.000 0.814 492 A HN 0.512 nan 8.150 nan 0.000 0.444 493 L N 0.614 121.720 121.223 -0.195 0.000 2.275 493 L HA -0.104 4.172 4.340 -0.106 0.000 0.215 493 L C 2.360 179.204 176.870 -0.044 0.000 1.119 493 L CA 2.272 57.013 54.840 -0.164 0.000 0.790 493 L CB -0.486 41.427 42.059 -0.243 0.000 0.919 493 L HN 0.722 nan 8.230 nan 0.000 0.443 494 E N -1.962 118.234 120.200 -0.007 0.000 2.318 494 E HA -0.135 4.151 4.350 -0.106 0.000 0.193 494 E C 1.964 178.587 176.600 0.040 0.000 0.998 494 E CA 0.434 56.849 56.400 0.025 0.000 0.859 494 E CB -0.274 29.444 29.700 0.030 0.000 0.812 494 E HN 0.471 nan 8.360 nan 0.000 0.492 495 M N 0.686 120.320 119.600 0.058 0.000 2.099 495 M HA -0.037 4.379 4.480 -0.106 0.000 0.262 495 M C 0.772 177.137 176.300 0.108 0.000 1.067 495 M CA 0.941 56.299 55.300 0.096 0.000 1.124 495 M CB 0.017 32.721 32.600 0.174 0.000 1.353 495 M HN -0.010 nan 8.290 nan 0.000 0.410 496 N N -0.453 118.326 118.700 0.131 0.000 2.675 496 N HA 0.219 4.895 4.740 -0.106 0.000 0.254 496 N C -2.417 173.137 175.510 0.074 0.000 1.224 496 N CA -1.579 51.549 53.050 0.130 0.000 0.777 496 N CB 1.050 39.684 38.487 0.245 0.000 1.256 496 N HN -0.197 nan 8.380 nan 0.000 0.531 497 P HA 0.039 nan 4.420 nan 0.000 0.222 497 P C -0.294 177.111 177.300 0.176 0.000 1.147 497 P CA 1.181 64.329 63.100 0.079 0.000 0.790 497 P CB 0.278 32.027 31.700 0.082 0.000 0.780 498 N N -1.181 117.608 118.700 0.149 0.000 2.338 498 N HA 0.037 4.713 4.740 -0.106 0.000 0.251 498 N C -0.407 175.205 175.510 0.169 0.000 1.199 498 N CA -0.191 52.964 53.050 0.174 0.000 0.879 498 N CB 0.015 38.563 38.487 0.101 0.000 1.159 498 N HN -0.082 nan 8.380 nan 0.000 0.514 499 D N 1.011 121.512 120.400 0.168 0.000 2.344 499 D HA 0.164 4.740 4.640 -0.106 0.000 0.253 499 D C 0.986 177.419 176.300 0.221 0.000 1.255 499 D CA -0.137 53.972 54.000 0.181 0.000 0.894 499 D CB 1.041 41.974 40.800 0.220 0.000 1.067 499 D HN 0.296 nan 8.370 nan 0.000 0.492 500 A N 4.627 127.562 122.820 0.192 0.000 1.933 500 A HA -0.203 4.053 4.320 -0.106 0.000 0.218 500 A C 1.902 179.564 177.584 0.128 0.000 1.175 500 A CA 1.117 53.251 52.037 0.162 0.000 0.628 500 A CB -0.174 18.866 19.000 0.067 0.000 0.814 500 A HN 0.538 nan 8.150 nan 0.000 0.444 501 Q N -0.379 119.507 119.800 0.143 0.000 2.230 501 Q HA 0.028 4.304 4.340 -0.106 0.000 0.202 501 Q C 2.076 178.102 176.000 0.043 0.000 0.963 501 Q CA 0.717 56.592 55.803 0.119 0.000 0.866 501 Q CB -0.463 28.460 28.738 0.308 0.000 0.931 501 Q HN 0.725 nan 8.270 nan 0.000 0.452 502 L N -0.008 121.299 121.223 0.140 0.000 2.046 502 L HA -0.214 4.062 4.340 -0.106 0.000 0.208 502 L C 2.423 179.143 176.870 -0.251 0.000 1.077 502 L CA 1.170 55.983 54.840 -0.044 0.000 0.747 502 L CB -0.449 41.514 42.059 -0.160 0.000 0.896 502 L HN 0.351 nan 8.230 nan 0.000 0.432 503 H N -0.658 118.345 119.070 -0.111 0.000 2.357 503 H HA -0.093 4.399 4.556 -0.107 0.000 0.301 503 H C 2.273 177.497 175.328 -0.173 0.000 1.082 503 H CA 1.362 57.330 56.048 -0.134 0.000 1.342 503 H CB -0.088 29.619 29.762 -0.092 0.000 1.389 503 H HN 0.370 nan 8.280 nan 0.000 0.511 504 A N 0.857 123.639 122.820 -0.064 0.000 1.892 504 A HA -0.204 4.052 4.320 -0.106 0.000 0.218 504 A C 2.736 180.158 177.584 -0.271 0.000 1.188 504 A CA 2.147 54.090 52.037 -0.156 0.000 0.631 504 A CB -0.705 18.195 19.000 -0.166 0.000 0.822 504 A HN 0.346 nan 8.150 nan 0.000 0.447 505 S N -0.377 115.059 115.700 -0.439 0.000 2.383 505 S HA -0.057 4.350 4.470 -0.106 0.000 0.227 505 S C 1.804 176.152 174.600 -0.420 0.000 1.026 505 S CA 1.325 59.194 58.200 -0.552 0.000 0.981 505 S CB -0.425 62.239 63.200 -0.893 0.000 0.818 505 S HN 0.484 nan 8.310 nan 0.000 0.472 506 L N 1.126 122.111 121.223 -0.396 0.000 2.083 506 L HA -0.085 4.192 4.340 -0.106 0.000 0.209 506 L C 2.714 179.394 176.870 -0.316 0.000 1.083 506 L CA 1.172 55.726 54.840 -0.476 0.000 0.752 506 L CB -0.996 40.807 42.059 -0.426 0.000 0.899 506 L HN 0.423 nan 8.230 nan 0.000 0.433 507 G N -0.607 108.113 108.800 -0.134 0.000 2.446 507 G HA2 -0.220 3.676 3.960 -0.106 0.000 0.217 507 G HA3 -0.220 3.676 3.960 -0.106 0.000 0.217 507 G C 1.566 176.442 174.900 -0.041 0.000 1.168 507 G CA 1.031 46.118 45.100 -0.021 0.000 0.771 507 G HN 0.210 nan 8.290 nan 0.000 0.551 508 V N 0.629 120.467 119.914 -0.126 0.000 2.358 508 V HA -0.105 3.951 4.120 -0.106 0.000 0.246 508 V C 2.675 178.699 176.094 -0.116 0.000 1.047 508 V CA 1.479 63.716 62.300 -0.106 0.000 1.035 508 V CB -0.468 31.263 31.823 -0.154 0.000 0.658 508 V HN 0.329 nan 8.190 nan 0.000 0.452 509 L N -0.525 120.557 121.223 -0.235 0.000 2.013 509 L HA -0.206 4.070 4.340 -0.106 0.000 0.212 509 L C 2.264 179.067 176.870 -0.112 0.000 1.073 509 L CA 2.272 56.936 54.840 -0.295 0.000 0.753 509 L CB -0.841 40.868 42.059 -0.583 0.000 0.890 509 L HN 0.362 nan 8.230 nan 0.000 0.432 510 Y N -0.582 119.683 120.300 -0.058 0.000 2.475 510 Y HA -0.012 4.474 4.550 -0.107 0.000 0.289 510 Y C 2.549 178.386 175.900 -0.105 0.000 1.121 510 Y CA 0.385 58.465 58.100 -0.033 0.000 1.257 510 Y CB -0.807 37.637 38.460 -0.026 0.000 1.026 510 Y HN 0.339 nan 8.280 nan 0.000 0.555 511 N N 0.122 118.871 118.700 0.081 0.000 2.084 511 N HA -0.182 4.495 4.740 -0.106 0.000 0.190 511 N C 1.920 177.447 175.510 0.029 0.000 1.030 511 N CA 1.196 54.275 53.050 0.048 0.000 0.849 511 N CB -0.439 38.136 38.487 0.146 0.000 1.012 511 N HN 0.270 nan 8.380 nan 0.000 0.423 512 L N 1.504 122.758 121.223 0.052 0.000 2.079 512 L HA -0.130 4.146 4.340 -0.106 0.000 0.210 512 L C 2.032 178.970 176.870 0.112 0.000 1.081 512 L CA 1.551 56.442 54.840 0.085 0.000 0.752 512 L CB -0.511 41.546 42.059 -0.003 0.000 0.896 512 L HN 0.158 nan 8.230 nan 0.000 0.433 513 S N -1.870 113.841 115.700 0.018 0.000 2.597 513 S HA 0.106 4.512 4.470 -0.106 0.000 0.224 513 S C 0.661 175.233 174.600 -0.046 0.000 0.955 513 S CA 0.081 58.302 58.200 0.035 0.000 0.933 513 S CB -0.558 62.573 63.200 -0.114 0.000 0.788 513 S HN 0.577 nan 8.310 nan 0.000 0.488 514 N N 1.746 120.304 118.700 -0.237 0.000 2.725 514 N HA -0.176 4.500 4.740 -0.106 0.000 0.249 514 N C -1.180 173.981 175.510 -0.582 0.000 1.103 514 N CA 0.956 53.622 53.050 -0.640 0.000 0.707 514 N CB -2.528 35.834 38.487 -0.209 0.000 1.043 514 N HN 0.770 nan 8.380 nan 0.000 0.553 515 N N 0.188 118.656 118.700 -0.387 0.000 3.322 515 N HA 0.121 4.797 4.740 -0.106 0.000 0.290 515 N C 0.314 175.706 175.510 -0.198 0.000 1.297 515 N CA -0.357 52.547 53.050 -0.243 0.000 1.167 515 N CB 0.097 38.434 38.487 -0.250 0.000 1.434 515 N HN 0.222 nan 8.380 nan 0.000 0.526 516 Y N 0.965 121.271 120.300 0.010 0.000 2.293 516 Y HA -0.206 4.279 4.550 -0.109 0.000 0.291 516 Y C 2.285 178.180 175.900 -0.008 0.000 1.137 516 Y CA 0.748 58.859 58.100 0.018 0.000 1.202 516 Y CB -0.158 38.314 38.460 0.019 0.000 0.990 516 Y HN 0.446 nan 8.280 nan 0.000 0.537 517 D N -1.030 119.433 120.400 0.106 0.000 2.104 517 D HA -0.167 4.409 4.640 -0.106 0.000 0.194 517 D C 1.905 178.202 176.300 -0.005 0.000 0.994 517 D CA 1.810 55.832 54.000 0.036 0.000 0.830 517 D CB -0.755 40.047 40.800 0.004 0.000 0.959 517 D HN 0.227 nan 8.370 nan 0.000 0.452 518 S N 0.236 115.886 115.700 -0.084 0.000 2.395 518 S HA 0.140 4.546 4.470 -0.106 0.000 0.225 518 S C 2.173 176.798 174.600 0.041 0.000 1.027 518 S CA 0.734 58.855 58.200 -0.132 0.000 0.965 518 S CB -0.193 62.707 63.200 -0.501 0.000 0.812 518 S HN 0.545 nan 8.310 nan 0.000 0.482 519 A N 1.791 124.672 122.820 0.102 0.000 1.883 519 A HA 0.039 4.295 4.320 -0.106 0.000 0.217 519 A C 2.334 179.981 177.584 0.104 0.000 1.186 519 A CA 1.798 53.950 52.037 0.191 0.000 0.624 519 A CB -1.123 17.995 19.000 0.196 0.000 0.822 519 A HN 0.516 nan 8.150 nan 0.000 0.444 520 A N -0.448 122.418 122.820 0.076 0.000 1.969 520 A HA 0.234 4.490 4.320 -0.106 0.000 0.218 520 A C 2.444 180.025 177.584 -0.004 0.000 1.169 520 A CA 1.857 53.910 52.037 0.026 0.000 0.635 520 A CB -0.858 18.157 19.000 0.025 0.000 0.810 520 A HN 1.005 nan 8.150 nan 0.000 0.445 521 A N 0.552 123.380 122.820 0.013 0.000 1.877 521 A HA -0.209 4.048 4.320 -0.106 0.000 0.216 521 A C 1.894 179.473 177.584 -0.009 0.000 1.186 521 A CA 1.891 53.928 52.037 0.000 0.000 0.620 521 A CB -0.758 18.254 19.000 0.020 0.000 0.822 521 A HN 0.628 nan 8.150 nan 0.000 0.443 522 N N -0.237 118.495 118.700 0.053 0.000 2.188 522 N HA -0.020 4.656 4.740 -0.106 0.000 0.184 522 N C 1.537 177.033 175.510 -0.024 0.000 1.018 522 N CA 1.196 54.303 53.050 0.094 0.000 0.858 522 N CB -0.264 38.329 38.487 0.176 0.000 0.989 522 N HN 0.434 nan 8.380 nan 0.000 0.426 523 L N 0.227 121.424 121.223 -0.043 0.000 2.217 523 L HA -0.032 4.244 4.340 -0.106 0.000 0.211 523 L C 2.461 179.203 176.870 -0.213 0.000 1.107 523 L CA 0.661 55.432 54.840 -0.116 0.000 0.783 523 L CB -0.181 41.822 42.059 -0.094 0.000 0.919 523 L HN 0.183 nan 8.230 nan 0.000 0.442 524 R N 0.476 120.868 120.500 -0.180 0.000 2.075 524 R HA -0.180 4.097 4.340 -0.106 0.000 0.232 524 R C 2.744 178.904 176.300 -0.232 0.000 1.126 524 R CA 1.610 57.586 56.100 -0.206 0.000 0.963 524 R CB -0.129 30.099 30.300 -0.120 0.000 0.858 524 R HN 0.230 nan 8.270 nan 0.000 0.435 525 R N 0.488 120.833 120.500 -0.257 0.000 2.096 525 R HA -0.010 4.266 4.340 -0.106 0.000 0.235 525 R C 2.299 178.383 176.300 -0.362 0.000 1.127 525 R CA 1.681 57.563 56.100 -0.363 0.000 0.968 525 R CB -1.525 28.387 30.300 -0.647 0.000 0.861 525 R HN 0.537 nan 8.270 nan 0.000 0.440 526 A N 1.016 123.641 122.820 -0.325 0.000 1.908 526 A HA -0.051 4.205 4.320 -0.106 0.000 0.218 526 A C 2.621 180.059 177.584 -0.244 0.000 1.181 526 A CA 2.335 54.244 52.037 -0.214 0.000 0.627 526 A CB -0.688 18.227 19.000 -0.143 0.000 0.818 526 A HN 1.037 nan 8.150 nan 0.000 0.445 527 V N -2.534 117.154 119.914 -0.378 0.000 2.871 527 V HA -0.098 3.959 4.120 -0.106 0.000 0.256 527 V C 1.759 177.701 176.094 -0.254 0.000 1.082 527 V CA 1.913 63.904 62.300 -0.515 0.000 1.105 527 V CB -0.846 30.232 31.823 -1.242 0.000 0.713 527 V HN 0.573 nan 8.190 nan 0.000 0.473 528 E N 0.919 121.005 120.200 -0.190 0.000 2.106 528 E HA -0.077 4.209 4.350 -0.106 0.000 0.192 528 E C 2.152 178.721 176.600 -0.052 0.000 0.984 528 E CA 1.607 57.958 56.400 -0.082 0.000 0.806 528 E CB -0.250 29.398 29.700 -0.087 0.000 0.750 528 E HN 0.600 nan 8.360 nan 0.000 0.458 529 L N -0.032 121.146 121.223 -0.076 0.000 2.131 529 L HA -0.032 4.244 4.340 -0.106 0.000 0.206 529 L C 1.132 177.996 176.870 -0.010 0.000 1.087 529 L CA 0.856 55.676 54.840 -0.032 0.000 0.767 529 L CB 0.082 42.125 42.059 -0.027 0.000 0.917 529 L HN -0.095 nan 8.230 nan 0.000 0.441 530 R N 0.066 120.547 120.500 -0.032 0.000 2.644 530 R HA 0.190 4.466 4.340 -0.106 0.000 0.271 530 R C -2.009 174.306 176.300 0.025 0.000 1.687 530 R CA -1.029 55.073 56.100 0.002 0.000 1.655 530 R CB 0.751 31.049 30.300 -0.002 0.000 1.285 530 R HN -0.022 nan 8.270 nan 0.000 0.643 531 P HA -0.036 nan 4.420 nan 0.000 0.242 531 P C -0.226 177.342 177.300 0.447 0.000 1.197 531 P CA 0.812 64.093 63.100 0.302 0.000 0.765 531 P CB 0.434 32.284 31.700 0.251 0.000 0.936 532 D N -0.666 119.891 120.400 0.263 0.000 2.462 532 D HA 0.062 4.638 4.640 -0.106 0.000 0.221 532 D C -0.093 176.337 176.300 0.216 0.000 1.173 532 D CA 0.143 54.276 54.000 0.222 0.000 0.831 532 D CB -0.136 40.741 40.800 0.128 0.000 1.001 532 D HN 0.046 nan 8.370 nan 0.000 0.499 533 D N 0.558 121.108 120.400 0.249 0.000 2.412 533 D HA 0.295 4.871 4.640 -0.106 0.000 0.224 533 D C 1.086 177.572 176.300 0.310 0.000 1.093 533 D CA -0.365 53.747 54.000 0.186 0.000 0.850 533 D CB 1.452 42.299 40.800 0.079 0.000 1.046 533 D HN -0.005 nan 8.370 nan 0.000 0.507 534 A N 4.026 127.020 122.820 0.291 0.000 1.902 534 A HA -0.200 4.056 4.320 -0.106 0.000 0.217 534 A C 1.931 179.795 177.584 0.467 0.000 1.181 534 A CA 1.276 53.553 52.037 0.400 0.000 0.623 534 A CB -0.289 18.900 19.000 0.316 0.000 0.818 534 A HN 0.680 nan 8.150 nan 0.000 0.443 535 Q N -0.603 119.386 119.800 0.316 0.000 2.124 535 Q HA -0.096 4.180 4.340 -0.106 0.000 0.202 535 Q C 2.045 178.156 176.000 0.185 0.000 0.977 535 Q CA 1.348 57.330 55.803 0.297 0.000 0.850 535 Q CB -0.287 28.538 28.738 0.145 0.000 0.901 535 Q HN 0.705 nan 8.270 nan 0.000 0.429 536 L N -1.369 119.908 121.223 0.090 0.000 2.083 536 L HA -0.193 4.083 4.340 -0.106 0.000 0.209 536 L C 1.970 178.786 176.870 -0.089 0.000 1.083 536 L CA 1.111 55.920 54.840 -0.052 0.000 0.752 536 L CB -0.406 41.550 42.059 -0.170 0.000 0.899 536 L HN 0.362 nan 8.230 nan 0.000 0.433 537 W N 0.403 121.735 121.300 0.053 0.000 2.354 537 W HA -0.207 4.388 4.660 -0.109 0.000 0.315 537 W C 2.654 179.171 176.519 -0.004 0.000 1.206 537 W CA 1.424 58.781 57.345 0.019 0.000 1.290 537 W CB -0.470 29.014 29.460 0.041 0.000 1.152 537 W HN 0.199 nan 8.180 nan 0.000 0.489 538 N N 0.762 119.631 118.700 0.282 0.000 2.061 538 N HA -0.230 4.446 4.740 -0.106 0.000 0.193 538 N C 1.490 177.074 175.510 0.123 0.000 1.030 538 N CA 2.163 55.329 53.050 0.194 0.000 0.856 538 N CB -0.286 38.264 38.487 0.105 0.000 1.023 538 N HN 0.050 nan 8.380 nan 0.000 0.424 539 K N -0.502 119.949 120.400 0.086 0.000 2.063 539 K HA -0.145 4.111 4.320 -0.106 0.000 0.208 539 K C 1.877 178.474 176.600 -0.005 0.000 1.048 539 K CA 1.185 57.495 56.287 0.039 0.000 0.928 539 K CB -0.339 32.164 32.500 0.005 0.000 0.713 539 K HN 0.188 nan 8.250 nan 0.000 0.442 540 L N 0.940 122.134 121.223 -0.048 0.000 2.093 540 L HA -0.044 4.232 4.340 -0.106 0.000 0.208 540 L C 2.051 178.847 176.870 -0.124 0.000 1.085 540 L CA 1.870 56.660 54.840 -0.083 0.000 0.755 540 L CB -0.939 41.037 42.059 -0.139 0.000 0.904 540 L HN 0.177 nan 8.230 nan 0.000 0.435 541 G N -0.834 107.840 108.800 -0.210 0.000 2.453 541 G HA2 -0.277 3.619 3.960 -0.106 0.000 0.215 541 G HA3 -0.277 3.619 3.960 -0.106 0.000 0.215 541 G C 1.618 176.257 174.900 -0.435 0.000 1.201 541 G CA 0.964 45.669 45.100 -0.659 0.000 0.784 541 G HN 0.623 nan 8.290 nan 0.000 0.545 542 A N 0.192 122.978 122.820 -0.056 0.000 1.908 542 A HA -0.070 4.187 4.320 -0.106 0.000 0.218 542 A C 2.534 180.115 177.584 -0.005 0.000 1.181 542 A CA 2.649 54.741 52.037 0.092 0.000 0.627 542 A CB -1.139 17.945 19.000 0.142 0.000 0.818 542 A HN 0.334 nan 8.150 nan 0.000 0.445 543 T N 0.716 115.272 114.554 0.004 0.000 2.635 543 T HA -0.181 4.105 4.350 -0.106 0.000 0.267 543 T C 1.827 176.473 174.700 -0.090 0.000 1.040 543 T CA 1.751 63.876 62.100 0.041 0.000 1.156 543 T CB -0.534 68.387 68.868 0.089 0.000 0.863 543 T HN 0.396 nan 8.240 nan 0.000 0.430 544 L N 0.832 121.991 121.223 -0.106 0.000 2.012 544 L HA -0.122 4.155 4.340 -0.106 0.000 0.210 544 L C 3.083 179.857 176.870 -0.159 0.000 1.073 544 L CA 1.376 56.139 54.840 -0.129 0.000 0.748 544 L CB -0.836 41.141 42.059 -0.137 0.000 0.891 544 L HN 0.247 nan 8.230 nan 0.000 0.431 545 A N 0.536 123.271 122.820 -0.142 0.000 1.851 545 A HA -0.246 4.010 4.320 -0.106 0.000 0.216 545 A C 2.078 179.551 177.584 -0.184 0.000 1.195 545 A CA 2.272 54.253 52.037 -0.092 0.000 0.622 545 A CB -0.741 18.278 19.000 0.033 0.000 0.831 545 A HN 0.455 nan 8.150 nan 0.000 0.444 546 N N 0.129 118.654 118.700 -0.292 0.000 2.289 546 N HA -0.073 4.603 4.740 -0.106 0.000 0.184 546 N C 1.454 176.454 175.510 -0.851 0.000 1.016 546 N CA 1.258 53.995 53.050 -0.523 0.000 0.872 546 N CB -0.592 37.554 38.487 -0.568 0.000 0.973 546 N HN 0.476 nan 8.380 nan 0.000 0.433 547 G N -0.048 108.277 108.800 -0.792 0.000 3.379 547 G HA2 0.015 3.911 3.960 -0.106 0.000 0.253 547 G HA3 0.015 3.911 3.960 -0.106 0.000 0.253 547 G C -0.152 174.652 174.900 -0.161 0.000 1.262 547 G CA -0.411 44.443 45.100 -0.410 0.000 0.959 547 G HN 0.331 nan 8.290 nan 0.000 0.524 548 N N -1.991 116.613 118.700 -0.159 0.000 2.721 548 N HA -0.221 4.455 4.740 -0.106 0.000 0.249 548 N C 0.793 176.266 175.510 -0.061 0.000 1.072 548 N CA 0.742 53.743 53.050 -0.082 0.000 0.710 548 N CB -1.043 37.417 38.487 -0.045 0.000 0.993 548 N HN 0.606 nan 8.380 nan 0.000 0.547 549 R N -0.143 120.311 120.500 -0.076 0.000 2.983 549 R HA 0.317 4.593 4.340 -0.106 0.000 0.300 549 R C -1.859 174.400 176.300 -0.068 0.000 1.367 549 R CA -1.193 54.871 56.100 -0.059 0.000 1.564 549 R CB -0.337 29.931 30.300 -0.053 0.000 1.314 549 R HN 0.129 nan 8.270 nan 0.000 0.622 550 P HA -0.200 nan 4.420 nan 0.000 0.219 550 P C 0.756 178.016 177.300 -0.066 0.000 1.150 550 P CA 0.788 63.852 63.100 -0.059 0.000 0.814 550 P CB 0.487 32.158 31.700 -0.047 0.000 0.787 551 Q N 0.502 120.273 119.800 -0.049 0.000 2.046 551 Q HA -0.134 4.142 4.340 -0.106 0.000 0.200 551 Q C 2.200 178.169 176.000 -0.051 0.000 0.975 551 Q CA 1.429 57.208 55.803 -0.041 0.000 0.836 551 Q CB -0.496 28.231 28.738 -0.018 0.000 0.896 551 Q HN 0.453 nan 8.270 nan 0.000 0.428 552 E N 0.444 120.613 120.200 -0.052 0.000 2.118 552 E HA -0.186 4.100 4.350 -0.106 0.000 0.195 552 E C 1.906 178.441 176.600 -0.108 0.000 0.992 552 E CA 0.963 57.328 56.400 -0.057 0.000 0.804 552 E CB -0.114 29.558 29.700 -0.047 0.000 0.741 552 E HN 0.310 nan 8.360 nan 0.000 0.458 553 A N 1.531 124.257 122.820 -0.158 0.000 1.892 553 A HA -0.206 4.050 4.320 -0.106 0.000 0.218 553 A C 2.247 179.599 177.584 -0.388 0.000 1.188 553 A CA 1.317 53.149 52.037 -0.341 0.000 0.631 553 A CB -0.797 18.064 19.000 -0.231 0.000 0.822 553 A HN 0.146 nan 8.150 nan 0.000 0.447 554 L N -0.554 120.603 121.223 -0.110 0.000 2.079 554 L HA -0.225 4.051 4.340 -0.106 0.000 0.210 554 L C 2.206 179.056 176.870 -0.033 0.000 1.081 554 L CA 1.470 56.307 54.840 -0.006 0.000 0.752 554 L CB -0.776 41.215 42.059 -0.114 0.000 0.896 554 L HN 0.322 nan 8.230 nan 0.000 0.433 555 D N 0.336 120.697 120.400 -0.065 0.000 2.106 555 D HA -0.211 4.365 4.640 -0.106 0.000 0.191 555 D C 2.239 178.480 176.300 -0.098 0.000 0.997 555 D CA 1.689 55.649 54.000 -0.067 0.000 0.834 555 D CB -0.239 40.536 40.800 -0.041 0.000 0.956 555 D HN 0.329 nan 8.370 nan 0.000 0.448 556 A N 0.346 123.126 122.820 -0.067 0.000 1.865 556 A HA -0.241 4.015 4.320 -0.106 0.000 0.217 556 A C 2.154 179.738 177.584 -0.001 0.000 1.191 556 A CA 1.460 53.531 52.037 0.055 0.000 0.623 556 A CB -1.269 17.737 19.000 0.009 0.000 0.826 556 A HN 0.230 nan 8.150 nan 0.000 0.444 557 Y N 0.557 120.853 120.300 -0.008 0.000 2.207 557 Y HA -0.194 4.293 4.550 -0.106 0.000 0.287 557 Y C 2.514 178.358 175.900 -0.093 0.000 1.156 557 Y CA 1.163 59.226 58.100 -0.062 0.000 1.182 557 Y CB -0.719 37.675 38.460 -0.109 0.000 0.979 557 Y HN 0.321 nan 8.280 nan 0.000 0.521 558 N N -0.104 118.623 118.700 0.045 0.000 2.188 558 N HA -0.129 4.547 4.740 -0.106 0.000 0.184 558 N C 1.911 177.332 175.510 -0.148 0.000 1.018 558 N CA 0.782 53.808 53.050 -0.040 0.000 0.858 558 N CB -0.077 38.383 38.487 -0.044 0.000 0.989 558 N HN 0.265 nan 8.380 nan 0.000 0.426 559 R N 1.004 121.309 120.500 -0.326 0.000 2.081 559 R HA 0.018 4.294 4.340 -0.106 0.000 0.235 559 R C 2.071 178.157 176.300 -0.356 0.000 1.131 559 R CA 0.999 56.739 56.100 -0.600 0.000 0.960 559 R CB -0.979 28.385 30.300 -1.561 0.000 0.856 559 R HN 0.197 nan 8.270 nan 0.000 0.436 560 A N 1.169 123.916 122.820 -0.121 0.000 1.908 560 A HA -0.106 4.150 4.320 -0.106 0.000 0.218 560 A C 2.362 180.026 177.584 0.134 0.000 1.181 560 A CA 1.124 53.237 52.037 0.128 0.000 0.627 560 A CB -0.565 18.571 19.000 0.227 0.000 0.818 560 A HN 0.205 nan 8.150 nan 0.000 0.445 561 L N -0.677 120.584 121.223 0.062 0.000 2.217 561 L HA -0.129 4.147 4.340 -0.106 0.000 0.211 561 L C 1.723 178.620 176.870 0.044 0.000 1.107 561 L CA 0.996 55.879 54.840 0.071 0.000 0.783 561 L CB -0.429 41.652 42.059 0.037 0.000 0.919 561 L HN 0.328 nan 8.230 nan 0.000 0.442 562 D N 0.158 120.552 120.400 -0.009 0.000 2.144 562 D HA -0.148 4.428 4.640 -0.106 0.000 0.200 562 D C 2.179 178.481 176.300 0.002 0.000 0.978 562 D CA 1.275 55.261 54.000 -0.023 0.000 0.833 562 D CB 0.065 40.818 40.800 -0.078 0.000 0.961 562 D HN 0.337 nan 8.370 nan 0.000 0.470 563 I N -0.166 120.415 120.570 0.019 0.000 2.277 563 I HA -0.128 3.978 4.170 -0.106 0.000 0.243 563 I C 0.791 176.951 176.117 0.072 0.000 1.094 563 I CA 0.614 61.946 61.300 0.053 0.000 1.393 563 I CB 0.081 38.138 38.000 0.094 0.000 1.078 563 I HN -0.129 nan 8.210 nan 0.000 0.417 564 N N 0.587 119.355 118.700 0.114 0.000 2.716 564 N HA 0.210 4.887 4.740 -0.106 0.000 0.253 564 N C -2.201 173.391 175.510 0.137 0.000 1.170 564 N CA -2.094 51.022 53.050 0.111 0.000 0.807 564 N CB 1.089 39.633 38.487 0.093 0.000 1.183 564 N HN -0.170 nan 8.380 nan 0.000 0.524 565 P HA 0.080 nan 4.420 nan 0.000 0.231 565 P C 0.862 178.218 177.300 0.093 0.000 1.158 565 P CA 0.679 63.829 63.100 0.082 0.000 0.763 565 P CB 0.172 31.906 31.700 0.057 0.000 0.805 566 G N -2.120 106.739 108.800 0.098 0.000 3.434 566 G HA2 -0.071 3.825 3.960 -0.106 0.000 0.258 566 G HA3 -0.071 3.825 3.960 -0.106 0.000 0.258 566 G C -0.401 174.588 174.900 0.148 0.000 1.128 566 G CA 0.009 45.165 45.100 0.092 0.000 0.792 566 G HN 0.127 nan 8.290 nan 0.000 0.539 567 Y N 2.433 122.748 120.300 0.025 0.000 2.636 567 Y HA 0.311 4.794 4.550 -0.112 0.000 0.341 567 Y C 1.268 177.180 175.900 0.020 0.000 1.169 567 Y CA -1.263 56.854 58.100 0.029 0.000 1.498 567 Y CB 0.591 39.078 38.460 0.045 0.000 1.362 567 Y HN -0.071 nan 8.280 nan 0.000 0.494 568 V N 5.610 125.674 119.914 0.250 0.000 2.407 568 V HA -0.296 3.760 4.120 -0.106 0.000 0.248 568 V C 2.467 178.595 176.094 0.057 0.000 1.055 568 V CA 2.241 64.604 62.300 0.104 0.000 1.049 568 V CB -0.496 31.367 31.823 0.067 0.000 0.662 568 V HN 0.659 nan 8.190 nan 0.000 0.455 569 R N 0.159 120.711 120.500 0.087 0.000 2.103 569 R HA -0.166 4.110 4.340 -0.106 0.000 0.242 569 R C 2.120 178.329 176.300 -0.151 0.000 1.142 569 R CA 2.016 58.108 56.100 -0.012 0.000 0.960 569 R CB -0.472 29.856 30.300 0.046 0.000 0.858 569 R HN 0.361 nan 8.270 nan 0.000 0.439 570 V N 1.071 120.747 119.914 -0.397 0.000 2.358 570 V HA -0.252 3.804 4.120 -0.106 0.000 0.246 570 V C 2.380 178.280 176.094 -0.323 0.000 1.047 570 V CA 2.112 64.145 62.300 -0.444 0.000 1.035 570 V CB -0.388 31.131 31.823 -0.507 0.000 0.658 570 V HN 0.396 nan 8.190 nan 0.000 0.452 571 M N -1.022 118.481 119.600 -0.162 0.000 2.108 571 M HA -0.236 4.180 4.480 -0.106 0.000 0.261 571 M C 2.239 178.479 176.300 -0.100 0.000 1.066 571 M CA 2.470 57.704 55.300 -0.111 0.000 1.107 571 M CB -0.696 31.877 32.600 -0.045 0.000 1.356 571 M HN 0.490 nan 8.290 nan 0.000 0.406 572 Y N 1.372 121.574 120.300 -0.163 0.000 2.145 572 Y HA -0.251 4.247 4.550 -0.086 0.000 0.286 572 Y C 2.156 177.970 175.900 -0.143 0.000 1.145 572 Y CA 1.669 59.710 58.100 -0.098 0.000 1.148 572 Y CB -0.362 38.068 38.460 -0.050 0.000 0.981 572 Y HN 0.219 nan 8.280 nan 0.000 0.507 573 N N 0.528 119.109 118.700 -0.199 0.000 2.060 573 N HA -0.262 4.415 4.740 -0.106 0.000 0.195 573 N C 1.866 176.974 175.510 -0.670 0.000 1.028 573 N CA 2.301 55.060 53.050 -0.484 0.000 0.861 573 N CB -0.541 37.535 38.487 -0.685 0.000 1.029 573 N HN 0.501 nan 8.380 nan 0.000 0.428 574 M N 0.219 119.394 119.600 -0.709 0.000 2.117 574 M HA -0.105 4.311 4.480 -0.106 0.000 0.262 574 M C 2.194 178.327 176.300 -0.278 0.000 1.065 574 M CA 1.486 56.468 55.300 -0.530 0.000 1.114 574 M CB -0.261 32.139 32.600 -0.333 0.000 1.361 574 M HN 0.161 nan 8.290 nan 0.000 0.408 575 A N -0.203 122.517 122.820 -0.166 0.000 1.933 575 A HA -0.106 4.150 4.320 -0.106 0.000 0.218 575 A C 2.223 179.810 177.584 0.005 0.000 1.175 575 A CA 1.578 53.586 52.037 -0.048 0.000 0.628 575 A CB -0.961 17.955 19.000 -0.141 0.000 0.814 575 A HN 0.307 nan 8.150 nan 0.000 0.444 576 V N -0.298 119.524 119.914 -0.153 0.000 2.295 576 V HA -0.227 3.829 4.120 -0.106 0.000 0.246 576 V C 2.815 178.886 176.094 -0.039 0.000 1.049 576 V CA 2.411 64.641 62.300 -0.117 0.000 1.024 576 V CB -0.805 30.815 31.823 -0.338 0.000 0.648 576 V HN 0.563 nan 8.190 nan 0.000 0.447 577 S N -1.446 114.192 115.700 -0.103 0.000 2.368 577 S HA -0.168 4.239 4.470 -0.106 0.000 0.224 577 S C 1.901 176.475 174.600 -0.044 0.000 1.029 577 S CA 1.455 59.606 58.200 -0.082 0.000 0.988 577 S CB -0.407 62.729 63.200 -0.107 0.000 0.838 577 S HN 0.588 nan 8.310 nan 0.000 0.462 578 Y N 1.562 121.844 120.300 -0.030 0.000 2.224 578 Y HA -0.081 4.405 4.550 -0.107 0.000 0.289 578 Y C 2.959 178.826 175.900 -0.054 0.000 1.146 578 Y CA 0.697 58.767 58.100 -0.049 0.000 1.182 578 Y CB -0.910 37.513 38.460 -0.061 0.000 0.983 578 Y HN 0.261 nan 8.280 nan 0.000 0.524 579 S N -0.044 115.773 115.700 0.194 0.000 2.368 579 S HA -0.172 4.234 4.470 -0.106 0.000 0.224 579 S C 1.974 176.666 174.600 0.153 0.000 1.029 579 S CA 1.390 59.742 58.200 0.254 0.000 0.988 579 S CB -0.295 63.143 63.200 0.398 0.000 0.838 579 S HN 0.468 nan 8.310 nan 0.000 0.462 580 N N 1.615 120.371 118.700 0.092 0.000 2.061 580 N HA -0.057 4.619 4.740 -0.106 0.000 0.193 580 N C 1.430 176.944 175.510 0.008 0.000 1.030 580 N CA 1.528 54.606 53.050 0.046 0.000 0.856 580 N CB -0.519 37.977 38.487 0.014 0.000 1.023 580 N HN 0.529 nan 8.380 nan 0.000 0.424 581 M N 0.426 120.020 119.600 -0.010 0.000 2.691 581 M HA 0.123 4.539 4.480 -0.106 0.000 0.227 581 M C 0.026 176.245 176.300 -0.135 0.000 1.120 581 M CA 0.121 55.398 55.300 -0.038 0.000 1.034 581 M CB -0.078 32.523 32.600 0.003 0.000 1.675 581 M HN -0.125 nan 8.290 nan 0.000 0.514 582 S N 1.269 116.803 115.700 -0.277 0.000 3.581 582 S HA -0.171 4.236 4.470 -0.106 0.000 0.354 582 S C 0.067 174.188 174.600 -0.798 0.000 1.059 582 S CA 0.695 58.428 58.200 -0.778 0.000 1.060 582 S CB -1.574 61.377 63.200 -0.415 0.000 0.908 582 S HN 0.692 nan 8.310 nan 0.000 0.475 583 Q N -0.179 119.330 119.800 -0.486 0.000 2.730 583 Q HA 0.269 4.546 4.340 -0.106 0.000 0.244 583 Q C 0.017 175.889 176.000 -0.213 0.000 1.176 583 Q CA -0.394 55.247 55.803 -0.270 0.000 1.024 583 Q CB 0.234 28.904 28.738 -0.113 0.000 1.215 583 Q HN 0.541 nan 8.270 nan 0.000 0.542 584 Y N 1.071 121.364 120.300 -0.011 0.000 2.457 584 Y HA -0.182 4.304 4.550 -0.107 0.000 0.292 584 Y C 2.123 177.996 175.900 -0.045 0.000 1.125 584 Y CA 0.959 59.047 58.100 -0.020 0.000 1.254 584 Y CB 0.078 38.547 38.460 0.015 0.000 1.012 584 Y HN 0.558 nan 8.280 nan 0.000 0.555 585 D N 0.062 120.529 120.400 0.113 0.000 2.117 585 D HA -0.169 4.407 4.640 -0.106 0.000 0.198 585 D C 1.896 178.151 176.300 -0.076 0.000 0.982 585 D CA 1.170 55.248 54.000 0.129 0.000 0.828 585 D CB -0.742 40.149 40.800 0.153 0.000 0.967 585 D HN 0.328 nan 8.370 nan 0.000 0.464 586 L N 0.623 121.684 121.223 -0.270 0.000 2.056 586 L HA -0.064 4.212 4.340 -0.106 0.000 0.207 586 L C 2.945 179.514 176.870 -0.501 0.000 1.078 586 L CA 1.107 55.583 54.840 -0.607 0.000 0.749 586 L CB -0.564 40.707 42.059 -1.313 0.000 0.901 586 L HN 0.064 nan 8.230 nan 0.000 0.433 587 A N 0.364 123.024 122.820 -0.266 0.000 1.883 587 A HA -0.225 4.031 4.320 -0.106 0.000 0.217 587 A C 2.576 179.994 177.584 -0.276 0.000 1.186 587 A CA 1.937 53.925 52.037 -0.082 0.000 0.624 587 A CB -0.797 18.232 19.000 0.049 0.000 0.822 587 A HN 0.402 nan 8.150 nan 0.000 0.444 588 A N -0.416 122.200 122.820 -0.339 0.000 1.873 588 A HA -0.102 4.154 4.320 -0.106 0.000 0.218 588 A C 2.436 179.546 177.584 -0.790 0.000 1.193 588 A CA 3.619 55.263 52.037 -0.656 0.000 0.629 588 A CB -1.238 17.167 19.000 -0.992 0.000 0.826 588 A HN 0.866 nan 8.150 nan 0.000 0.447 589 K N -1.196 118.904 120.400 -0.501 0.000 2.074 589 K HA -0.231 4.026 4.320 -0.106 0.000 0.209 589 K C 1.922 178.348 176.600 -0.290 0.000 1.048 589 K CA 2.100 58.210 56.287 -0.294 0.000 0.926 589 K CB -0.859 31.567 32.500 -0.124 0.000 0.713 589 K HN 0.628 nan 8.250 nan 0.000 0.444 590 Q N -0.463 119.182 119.800 -0.258 0.000 2.297 590 Q HA 0.157 4.433 4.340 -0.106 0.000 0.204 590 Q C 2.171 178.008 176.000 -0.271 0.000 0.962 590 Q CA 0.904 56.599 55.803 -0.180 0.000 0.879 590 Q CB 0.068 28.768 28.738 -0.063 0.000 0.947 590 Q HN 0.634 nan 8.270 nan 0.000 0.462 591 L N -0.560 120.381 121.223 -0.470 0.000 2.307 591 L HA -0.038 4.238 4.340 -0.106 0.000 0.211 591 L C 2.188 178.603 176.870 -0.758 0.000 1.099 591 L CA 0.149 54.628 54.840 -0.601 0.000 0.816 591 L CB -0.058 41.504 42.059 -0.829 0.000 0.952 591 L HN -0.020 nan 8.230 nan 0.000 0.455 592 V N 0.180 119.592 119.914 -0.837 0.000 2.261 592 V HA -0.295 3.761 4.120 -0.106 0.000 0.246 592 V C 2.580 178.508 176.094 -0.276 0.000 1.047 592 V CA 1.816 63.765 62.300 -0.585 0.000 1.015 592 V CB -0.546 31.036 31.823 -0.402 0.000 0.642 592 V HN 0.423 nan 8.190 nan 0.000 0.446 593 R N 0.164 120.543 120.500 -0.202 0.000 2.096 593 R HA -0.186 4.090 4.340 -0.106 0.000 0.240 593 R C 2.439 178.719 176.300 -0.034 0.000 1.139 593 R CA 1.627 57.692 56.100 -0.059 0.000 0.952 593 R CB -0.740 29.529 30.300 -0.051 0.000 0.854 593 R HN 0.549 nan 8.270 nan 0.000 0.436 594 A N 1.215 123.963 122.820 -0.120 0.000 1.865 594 A HA -0.185 4.071 4.320 -0.106 0.000 0.217 594 A C 2.201 179.720 177.584 -0.107 0.000 1.191 594 A CA 1.492 53.476 52.037 -0.088 0.000 0.623 594 A CB -0.558 18.392 19.000 -0.085 0.000 0.826 594 A HN 0.194 nan 8.150 nan 0.000 0.444 595 I N -2.153 118.282 120.570 -0.224 0.000 2.179 595 I HA -0.258 3.848 4.170 -0.106 0.000 0.242 595 I C 2.441 178.505 176.117 -0.089 0.000 1.088 595 I CA 1.748 62.883 61.300 -0.275 0.000 1.357 595 I CB -0.395 37.198 38.000 -0.679 0.000 1.051 595 I HN 0.538 nan 8.210 nan 0.000 0.409 596 Y N 0.715 120.924 120.300 -0.152 0.000 2.145 596 Y HA -0.295 4.193 4.550 -0.104 0.000 0.286 596 Y C 2.507 178.396 175.900 -0.019 0.000 1.145 596 Y CA 1.747 59.820 58.100 -0.046 0.000 1.148 596 Y CB -0.103 38.335 38.460 -0.036 0.000 0.981 596 Y HN 0.027 nan 8.280 nan 0.000 0.507 597 M N 0.332 119.913 119.600 -0.031 0.000 2.200 597 M HA -0.177 4.239 4.480 -0.106 0.000 0.265 597 M C 2.187 178.428 176.300 -0.099 0.000 1.066 597 M CA 1.944 57.182 55.300 -0.103 0.000 1.127 597 M CB -1.324 31.287 32.600 0.017 0.000 1.379 597 M HN 0.615 nan 8.290 nan 0.000 0.420 598 Q N -0.309 119.454 119.800 -0.061 0.000 2.369 598 Q HA -0.032 4.245 4.340 -0.106 0.000 0.206 598 Q C 1.489 177.467 176.000 -0.036 0.000 0.963 598 Q CA 1.172 56.953 55.803 -0.038 0.000 0.894 598 Q CB -0.283 28.437 28.738 -0.030 0.000 0.965 598 Q HN 0.286 nan 8.270 nan 0.000 0.475 599 V N 0.356 120.238 119.914 -0.054 0.000 2.341 599 V HA 0.101 4.157 4.120 -0.106 0.000 0.240 599 V C 2.053 178.106 176.094 -0.068 0.000 1.035 599 V CA 1.341 63.623 62.300 -0.029 0.000 1.033 599 V CB -1.169 30.666 31.823 0.021 0.000 0.678 599 V HN 0.660 nan 8.190 nan 0.000 0.464 600 G N 0.296 108.995 108.800 -0.168 0.000 4.674 600 G HA2 -0.363 3.533 3.960 -0.106 0.000 0.322 600 G HA3 -0.363 3.533 3.960 -0.106 0.000 0.322 600 G C 0.901 175.763 174.900 -0.064 0.000 1.649 600 G CA 1.318 46.320 45.100 -0.164 0.000 1.604 600 G HN 1.001 nan 8.290 nan 0.000 0.855 601 G N -1.171 107.623 108.800 -0.010 0.000 2.975 601 G HA2 0.532 4.428 3.960 -0.106 0.000 0.159 601 G HA3 0.532 4.428 3.960 -0.106 0.000 0.159 601 G C 0.090 175.016 174.900 0.043 0.000 1.525 601 G CA 1.272 46.389 45.100 0.029 0.000 1.075 601 G HN 1.437 nan 8.290 nan 0.000 0.574 602 T N -0.890 113.698 114.554 0.057 0.000 2.928 602 T HA 0.567 4.854 4.350 -0.106 0.000 0.296 602 T C -1.369 173.372 174.700 0.068 0.000 1.000 602 T CA -0.444 61.694 62.100 0.064 0.000 0.989 602 T CB 1.394 70.298 68.868 0.060 0.000 1.005 602 T HN 0.402 nan 8.240 nan 0.000 0.442 603 T N 7.113 121.708 114.554 0.069 0.000 3.133 603 T HA 0.462 4.748 4.350 -0.106 0.000 0.368 603 T C -2.462 172.275 174.700 0.063 0.000 1.190 603 T CA -0.797 61.344 62.100 0.068 0.000 1.282 603 T CB 1.115 70.023 68.868 0.067 0.000 1.042 603 T HN 0.549 nan 8.240 nan 0.000 0.536 609 S N 0.137 115.834 115.700 -0.004 0.000 2.398 609 S HA 0.320 4.726 4.470 -0.106 0.000 0.220 609 S C 2.199 176.824 174.600 0.042 0.000 1.046 609 S CA 2.302 60.511 58.200 0.015 0.000 0.953 609 S CB -0.570 62.644 63.200 0.023 0.000 0.856 609 S HN 1.399 nan 8.310 nan 0.000 0.506 610 R N 1.523 122.053 120.500 0.049 0.000 2.159 610 R HA -0.235 4.041 4.340 -0.106 0.000 0.252 610 R C 1.933 178.278 176.300 0.075 0.000 1.144 610 R CA 2.419 58.560 56.100 0.068 0.000 0.961 610 R CB -1.875 28.458 30.300 0.055 0.000 0.877 610 R HN 0.814 nan 8.270 nan 0.000 0.444 611 E N -0.351 119.880 120.200 0.051 0.000 2.152 611 E HA 0.016 4.302 4.350 -0.106 0.000 0.192 611 E C 2.530 179.162 176.600 0.053 0.000 0.983 611 E CA 0.786 57.217 56.400 0.051 0.000 0.818 611 E CB -0.201 29.517 29.700 0.030 0.000 0.758 611 E HN 0.686 nan 8.360 nan 0.000 0.467 612 A N 1.240 124.082 122.820 0.035 0.000 1.873 612 A HA -0.152 4.104 4.320 -0.106 0.000 0.215 612 A C 2.409 180.025 177.584 0.052 0.000 1.186 612 A CA 1.779 53.827 52.037 0.019 0.000 0.616 612 A CB -0.849 18.146 19.000 -0.007 0.000 0.823 612 A HN 0.144 nan 8.150 nan 0.000 0.442 613 T N -0.207 114.401 114.554 0.090 0.000 2.674 613 T HA -0.142 4.144 4.350 -0.106 0.000 0.265 613 T C 2.084 176.950 174.700 0.277 0.000 1.039 613 T CA 1.584 63.780 62.100 0.160 0.000 1.150 613 T CB -0.250 68.744 68.868 0.210 0.000 0.864 613 T HN 0.473 nan 8.240 nan 0.000 0.427 614 R N 1.241 121.893 120.500 0.252 0.000 2.115 614 R HA -0.050 4.226 4.340 -0.106 0.000 0.230 614 R C 2.956 179.393 176.300 0.229 0.000 1.111 614 R CA 1.554 57.816 56.100 0.271 0.000 0.976 614 R CB -0.418 29.980 30.300 0.164 0.000 0.870 614 R HN 0.502 nan 8.270 nan 0.000 0.445 615 S N 0.695 116.491 115.700 0.160 0.000 2.399 615 S HA -0.170 4.236 4.470 -0.106 0.000 0.231 615 S C 1.968 176.685 174.600 0.195 0.000 1.022 615 S CA 0.999 59.287 58.200 0.146 0.000 0.983 615 S CB -0.169 63.084 63.200 0.089 0.000 0.803 615 S HN 0.231 nan 8.310 nan 0.000 0.480 616 M N -0.389 119.312 119.600 0.169 0.000 2.156 616 M HA 0.092 4.508 4.480 -0.106 0.000 0.264 616 M C 1.783 178.157 176.300 0.122 0.000 1.067 616 M CA 1.278 56.674 55.300 0.160 0.000 1.131 616 M CB -0.173 32.440 32.600 0.022 0.000 1.368 616 M HN 0.392 nan 8.290 nan 0.000 0.416 617 W N 0.724 122.076 121.300 0.085 0.000 2.342 617 W HA -0.250 4.343 4.660 -0.112 0.000 0.297 617 W C 1.983 178.501 176.519 -0.002 0.000 1.213 617 W CA 1.513 58.878 57.345 0.033 0.000 1.251 617 W CB -0.296 29.155 29.460 -0.015 0.000 1.136 617 W HN 0.326 nan 8.180 nan 0.000 0.526 618 D N -0.939 119.623 120.400 0.269 0.000 2.123 618 D HA -0.224 4.352 4.640 -0.106 0.000 0.200 618 D C 1.952 178.375 176.300 0.206 0.000 0.976 618 D CA 1.134 55.239 54.000 0.174 0.000 0.831 618 D CB -0.414 40.483 40.800 0.161 0.000 0.974 618 D HN -0.029 nan 8.370 nan 0.000 0.469 619 F N 0.582 120.579 119.950 0.078 0.000 2.095 619 F HA -0.139 4.324 4.527 -0.107 0.000 0.298 619 F C 1.830 177.669 175.800 0.065 0.000 1.104 619 F CA 0.982 59.020 58.000 0.063 0.000 1.232 619 F CB -1.091 37.962 39.000 0.089 0.000 0.987 619 F HN 0.045 nan 8.300 nan 0.000 0.475 620 F N 1.683 121.452 119.950 -0.302 0.000 2.134 620 F HA -0.102 4.360 4.527 -0.108 0.000 0.299 620 F C 2.708 178.331 175.800 -0.295 0.000 1.097 620 F CA 2.080 59.794 58.000 -0.477 0.000 1.264 620 F CB -0.995 37.703 39.000 -0.502 0.000 1.001 620 F HN 0.032 nan 8.300 nan 0.000 0.479 621 R N 0.346 120.670 120.500 -0.293 0.000 2.091 621 R HA -0.233 4.043 4.340 -0.106 0.000 0.238 621 R C 2.469 178.640 176.300 -0.216 0.000 1.136 621 R CA 2.002 57.894 56.100 -0.348 0.000 0.959 621 R CB -0.537 29.630 30.300 -0.221 0.000 0.856 621 R HN 0.512 nan 8.270 nan 0.000 0.437 622 M N 0.373 119.916 119.600 -0.095 0.000 2.175 622 M HA -0.140 4.276 4.480 -0.106 0.000 0.264 622 M C 1.757 177.979 176.300 -0.131 0.000 1.063 622 M CA 1.520 56.790 55.300 -0.050 0.000 1.119 622 M CB -0.022 32.615 32.600 0.062 0.000 1.377 622 M HN 0.244 nan 8.290 nan 0.000 0.415 623 L N 0.536 121.647 121.223 -0.187 0.000 2.046 623 L HA -0.221 4.056 4.340 -0.106 0.000 0.208 623 L C 2.431 179.137 176.870 -0.274 0.000 1.077 623 L CA 1.218 55.877 54.840 -0.302 0.000 0.747 623 L CB -0.710 41.191 42.059 -0.263 0.000 0.896 623 L HN 0.424 nan 8.230 nan 0.000 0.432 624 L N -0.407 120.654 121.223 -0.270 0.000 2.083 624 L HA -0.232 4.044 4.340 -0.106 0.000 0.209 624 L C 2.371 179.178 176.870 -0.105 0.000 1.083 624 L CA 1.023 55.756 54.840 -0.179 0.000 0.752 624 L CB -0.591 41.301 42.059 -0.278 0.000 0.899 624 L HN 0.332 nan 8.230 nan 0.000 0.433 625 N N 0.051 118.680 118.700 -0.118 0.000 2.058 625 N HA -0.152 4.524 4.740 -0.106 0.000 0.191 625 N C 1.784 177.243 175.510 -0.085 0.000 1.037 625 N CA 1.378 54.386 53.050 -0.071 0.000 0.848 625 N CB -0.225 38.230 38.487 -0.054 0.000 1.021 625 N HN 0.021 nan 8.380 nan 0.000 0.422 626 V N 2.003 121.821 119.914 -0.160 0.000 2.392 626 V HA -0.221 3.835 4.120 -0.106 0.000 0.249 626 V C 2.067 178.075 176.094 -0.144 0.000 1.059 626 V CA 1.913 64.090 62.300 -0.206 0.000 1.051 626 V CB -0.709 30.848 31.823 -0.443 0.000 0.658 626 V HN 0.545 nan 8.190 nan 0.000 0.455 627 M N -0.444 119.079 119.600 -0.129 0.000 2.563 627 M HA 0.301 4.717 4.480 -0.106 0.000 0.231 627 M C 0.782 177.108 176.300 0.043 0.000 1.136 627 M CA 0.864 56.179 55.300 0.026 0.000 1.026 627 M CB -0.524 32.145 32.600 0.115 0.000 1.597 627 M HN 0.395 nan 8.290 nan 0.000 0.495 628 N N 1.960 120.668 118.700 0.014 0.000 2.861 628 N HA -0.118 4.558 4.740 -0.106 0.000 0.247 628 N C -1.433 174.093 175.510 0.026 0.000 1.117 628 N CA 0.385 53.447 53.050 0.021 0.000 0.703 628 N CB -0.512 37.992 38.487 0.029 0.000 1.052 628 N HN 0.472 nan 8.380 nan 0.000 0.555 629 R N -0.141 120.376 120.500 0.028 0.000 2.860 629 R HA 0.333 4.609 4.340 -0.106 0.000 0.282 629 R C -1.828 174.492 176.300 0.035 0.000 1.408 629 R CA -1.731 54.392 56.100 0.039 0.000 1.636 629 R CB 0.641 30.985 30.300 0.073 0.000 1.187 629 R HN 0.250 nan 8.270 nan 0.000 0.611 630 P HA -0.206 nan 4.420 nan 0.000 0.216 630 P C 0.954 178.282 177.300 0.046 0.000 1.150 630 P CA 1.363 64.482 63.100 0.033 0.000 0.843 630 P CB 0.275 31.991 31.700 0.026 0.000 0.787 631 D N -0.093 120.330 120.400 0.038 0.000 2.123 631 D HA -0.169 4.407 4.640 -0.106 0.000 0.196 631 D C 1.919 178.257 176.300 0.063 0.000 0.992 631 D CA 1.274 55.297 54.000 0.038 0.000 0.833 631 D CB -1.094 39.715 40.800 0.016 0.000 0.954 631 D HN 0.218 nan 8.370 nan 0.000 0.455 632 L N 0.341 121.619 121.223 0.091 0.000 2.179 632 L HA -0.060 4.216 4.340 -0.106 0.000 0.208 632 L C 2.860 179.852 176.870 0.202 0.000 1.096 632 L CA 0.269 55.228 54.840 0.198 0.000 0.779 632 L CB -0.219 42.004 42.059 0.273 0.000 0.922 632 L HN -0.058 nan 8.230 nan 0.000 0.443 633 V N 0.837 120.799 119.914 0.079 0.000 2.287 633 V HA -0.332 3.724 4.120 -0.106 0.000 0.248 633 V C 3.071 179.216 176.094 0.086 0.000 1.053 633 V CA 2.506 64.816 62.300 0.018 0.000 1.027 633 V CB -0.987 30.847 31.823 0.019 0.000 0.646 633 V HN 0.642 nan 8.190 nan 0.000 0.447 634 E N -0.409 119.887 120.200 0.160 0.000 2.110 634 E HA -0.242 4.045 4.350 -0.106 0.000 0.193 634 E C 2.002 178.753 176.600 0.252 0.000 0.988 634 E CA 1.616 58.168 56.400 0.254 0.000 0.804 634 E CB -0.656 29.132 29.700 0.147 0.000 0.745 634 E HN 0.514 nan 8.360 nan 0.000 0.458 635 L N 1.504 122.836 121.223 0.182 0.000 2.456 635 L HA -0.023 4.253 4.340 -0.106 0.000 0.224 635 L C 2.614 179.630 176.870 0.244 0.000 1.148 635 L CA 2.347 57.286 54.840 0.166 0.000 0.825 635 L CB -0.444 41.650 42.059 0.058 0.000 0.937 635 L HN 0.496 nan 8.230 nan 0.000 0.450 636 T N -4.372 110.278 114.554 0.159 0.000 2.915 636 T HA -0.200 4.086 4.350 -0.106 0.000 0.269 636 T C 1.732 176.108 174.700 -0.539 0.000 1.071 636 T CA 1.253 63.247 62.100 -0.177 0.000 1.132 636 T CB -0.740 67.942 68.868 -0.310 0.000 0.878 636 T HN 0.367 nan 8.240 nan 0.000 0.479 637 Y N 2.132 122.337 120.300 -0.159 0.000 2.242 637 Y HA 0.230 4.716 4.550 -0.107 0.000 0.291 637 Y C 3.049 178.814 175.900 -0.225 0.000 1.137 637 Y CA 0.287 58.277 58.100 -0.183 0.000 1.181 637 Y CB -1.051 37.357 38.460 -0.086 0.000 0.989 637 Y HN 0.310 nan 8.280 nan 0.000 0.527 638 A N -0.425 122.371 122.820 -0.040 0.000 1.997 638 A HA -0.283 3.973 4.320 -0.106 0.000 0.221 638 A C 1.336 178.809 177.584 -0.185 0.000 1.172 638 A CA 1.944 53.938 52.037 -0.071 0.000 0.645 638 A CB -0.381 18.611 19.000 -0.014 0.000 0.813 638 A HN 0.524 nan 8.150 nan 0.000 0.454 639 Q N -2.170 117.339 119.800 -0.485 0.000 2.429 639 Q HA -0.136 4.140 4.340 -0.106 0.000 0.232 639 Q C -1.109 174.854 176.000 -0.062 0.000 0.724 639 Q CA 0.949 56.319 55.803 -0.721 0.000 1.287 639 Q CB -2.364 26.144 28.738 -0.383 0.000 1.429 639 Q HN 0.833 nan 8.270 nan 0.000 0.721 640 N N 0.919 119.685 118.700 0.110 0.000 2.426 640 N HA 0.229 4.906 4.740 -0.106 0.000 0.257 640 N C 1.525 177.430 175.510 0.658 0.000 1.002 640 N CA 0.533 53.786 53.050 0.340 0.000 0.942 640 N CB 1.664 40.261 38.487 0.183 0.000 1.112 640 N HN 0.099 nan 8.380 nan 0.000 0.499 641 V N 0.695 121.013 119.914 0.673 0.000 2.488 641 V HA -0.092 3.964 4.120 -0.106 0.000 0.246 641 V C 1.546 177.909 176.094 0.449 0.000 1.046 641 V CA 1.169 63.860 62.300 0.651 0.000 1.053 641 V CB -0.495 31.550 31.823 0.370 0.000 0.679 641 V HN 0.331 nan 8.190 nan 0.000 0.458 642 E N 1.901 122.262 120.200 0.268 0.000 2.070 642 E HA -0.127 4.159 4.350 -0.106 0.000 0.197 642 E C 0.156 176.809 176.600 0.088 0.000 1.004 642 E CA 2.388 58.859 56.400 0.118 0.000 0.805 642 E CB -1.970 27.779 29.700 0.081 0.000 0.744 642 E HN 0.575 nan 8.360 nan 0.000 0.451 643 P HA -0.175 nan 4.420 nan 0.000 0.217 643 P C 0.830 178.063 177.300 -0.112 0.000 1.148 643 P CA 1.285 64.318 63.100 -0.112 0.000 0.828 643 P CB -0.076 31.460 31.700 -0.273 0.000 0.783 644 F N 0.259 120.352 119.950 0.238 0.000 2.234 644 F HA 0.076 4.541 4.527 -0.104 0.000 0.296 644 F C 2.631 178.609 175.800 0.296 0.000 1.089 644 F CA 0.884 59.108 58.000 0.373 0.000 1.343 644 F CB -1.570 37.740 39.000 0.517 0.000 1.040 644 F HN -0.107 nan 8.300 nan 0.000 0.498 645 A N 0.718 123.710 122.820 0.286 0.000 1.917 645 A HA -0.242 4.015 4.320 -0.106 0.000 0.219 645 A C 2.356 179.996 177.584 0.093 0.000 1.182 645 A CA 2.740 54.846 52.037 0.115 0.000 0.633 645 A CB -1.201 17.780 19.000 -0.032 0.000 0.819 645 A HN 0.330 nan 8.150 nan 0.000 0.448 646 K N -0.286 120.150 120.400 0.061 0.000 2.062 646 K HA -0.037 4.220 4.320 -0.106 0.000 0.205 646 K C 1.836 178.426 176.600 -0.017 0.000 1.051 646 K CA 1.823 58.115 56.287 0.008 0.000 0.941 646 K CB -0.645 31.843 32.500 -0.020 0.000 0.719 646 K HN 0.560 nan 8.250 nan 0.000 0.440 647 E N -0.925 119.261 120.200 -0.023 0.000 2.268 647 E HA -0.007 4.279 4.350 -0.106 0.000 0.195 647 E C 0.505 176.869 176.600 -0.393 0.000 0.995 647 E CA 0.918 57.203 56.400 -0.191 0.000 0.836 647 E CB -0.208 29.383 29.700 -0.182 0.000 0.763 647 E HN 0.597 nan 8.360 nan 0.000 0.491 648 F N -0.942 119.049 119.950 0.068 0.000 2.708 648 F HA 0.373 4.837 4.527 -0.104 0.000 0.300 648 F C 1.304 177.101 175.800 -0.005 0.000 1.118 648 F CA 0.226 58.251 58.000 0.041 0.000 1.307 648 F CB 1.075 40.109 39.000 0.057 0.000 0.986 648 F HN 0.112 nan 8.300 nan 0.000 0.522 649 G N 0.478 109.319 108.800 0.068 0.000 2.153 649 G HA2 -0.306 3.590 3.960 -0.106 0.000 0.252 649 G HA3 -0.306 3.590 3.960 -0.106 0.000 0.252 649 G C 0.956 175.871 174.900 0.026 0.000 0.994 649 G CA 0.624 45.742 45.100 0.030 0.000 0.698 649 G HN 0.465 nan 8.290 nan 0.000 0.521 650 L N -1.052 120.190 121.223 0.031 0.000 2.298 650 L HA 0.507 4.783 4.340 -0.106 0.000 0.209 650 L C 1.637 178.490 176.870 -0.030 0.000 1.084 650 L CA 1.574 56.410 54.840 -0.006 0.000 0.816 650 L CB -0.202 41.843 42.059 -0.023 0.000 0.967 650 L HN 0.650 nan 8.230 nan 0.000 0.460 651 Q N -0.709 119.075 119.800 -0.027 0.000 2.544 651 Q HA 0.609 4.885 4.340 -0.106 0.000 0.291 651 Q C -0.421 175.565 176.000 -0.023 0.000 1.068 651 Q CA -0.608 55.173 55.803 -0.036 0.000 0.785 651 Q CB 1.477 30.178 28.738 -0.061 0.000 1.481 651 Q HN 0.078 nan 8.270 nan 0.000 0.430 652 S N 0.000 115.687 115.700 -0.021 0.000 2.498 652 S HA 0.000 4.406 4.470 -0.106 0.000 0.327 652 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 652 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 652 S HN 0.000 nan 8.310 nan 0.000 0.517