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 3bdp_1_A DATA FIRST_RESID 297 DATA SEQUENCE AAMAFTLADR VTEEMLADKA ALVVEVVEEN YHDAPIVGIA VVNEHGRFFL DATA SEQUENCE RPETALADPQ FVAWLGDETK KKSMFDSKRA AVALKWKGIE LCGVSFDLLL DATA SEQUENCE AAYLLDPAQG VDDVRAAAKM KQYEAVRPDE AVYGKGAKRA VPDEPVLAEH DATA SEQUENCE LVRKAAAIWE LERPFLDELR RNEQDRLLVE LEQPLSSILA EMEFAGVKVD DATA SEQUENCE TKRLEQMGKE LAEQLGTVEQ RIYELAGQEF NINSPKQLGV ILFEKLQLPV DATA SEQUENCE LKKTKTGYST SADVLEKLAP YHEIVENILH YRQLGKLQST YIEGLLKVVR DATA SEQUENCE PDTKKVHTIF NQALTQTGRL SSTEPNLQNI PIRLEEGRKI RQAFVPSESD DATA SEQUENCE WLIFAADYSQ IELRVLAHIA EDDNLMEAFR RDLDIHTKTA MDIFQVSEDE DATA SEQUENCE VTPNMRRQAK AVNFGIVYGI SDYGLAQNLN ISRKEAAEFI ERYFESFPGV DATA SEQUENCE KRYMENIVQE AKQKGYVTTL LHRRRYLPDI TSRNFNVRSF AERMAMNTPI DATA SEQUENCE QGSAADIIKK AMIDLNARLK EERLQAHLLL QVHDELILEA PKEEMERLCR DATA SEQUENCE LVPEVMEQAV TLRVPLKVDY HYGSTWYDAK 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 297 A HA 0.000 nan 4.320 nan 0.000 0.244 297 A C 0.000 177.588 177.584 0.006 0.000 1.274 297 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 297 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 298 A N 2.641 125.469 122.820 0.012 0.000 2.615 298 A HA 0.406 4.724 4.320 -0.003 0.000 0.230 298 A C 0.572 178.187 177.584 0.052 0.000 1.062 298 A CA 1.147 53.206 52.037 0.037 0.000 0.758 298 A CB 0.018 19.037 19.000 0.030 0.000 0.995 298 A HN 1.719 nan 8.150 nan 0.000 0.511 299 M N 2.113 121.776 119.600 0.104 0.000 2.300 299 M HA 0.567 5.045 4.480 -0.003 0.000 0.348 299 M C 0.193 176.607 176.300 0.190 0.000 1.151 299 M CA -0.424 54.951 55.300 0.125 0.000 1.046 299 M CB 1.280 33.956 32.600 0.127 0.000 1.647 299 M HN 0.885 nan 8.290 nan 0.000 0.451 300 A N 4.747 127.627 122.820 0.101 0.000 2.388 300 A HA 0.647 4.966 4.320 -0.003 0.000 0.257 300 A C -0.937 176.733 177.584 0.144 0.000 1.095 300 A CA -0.202 51.853 52.037 0.031 0.000 0.791 300 A CB -0.210 18.774 19.000 -0.027 0.000 1.029 300 A HN 0.901 nan 8.150 nan 0.000 0.489 301 F N -1.347 118.553 119.950 -0.084 0.000 2.725 301 F HA 0.553 5.076 4.527 -0.006 0.000 0.309 301 F C -0.594 175.165 175.800 -0.068 0.000 1.132 301 F CA -0.806 57.123 58.000 -0.118 0.000 0.957 301 F CB 0.712 39.666 39.000 -0.077 0.000 1.286 301 F HN 0.325 nan 8.300 nan 0.000 0.440 302 T N 3.160 117.761 114.554 0.080 0.000 2.780 302 T HA 0.382 4.730 4.350 -0.003 0.000 0.294 302 T C -0.306 174.582 174.700 0.314 0.000 0.949 302 T CA -0.272 61.886 62.100 0.097 0.000 1.074 302 T CB 1.027 70.009 68.868 0.189 0.000 0.910 302 T HN 0.722 nan 8.240 nan 0.000 0.501 303 L N 3.921 125.259 121.223 0.191 0.000 2.389 303 L HA 0.469 4.807 4.340 -0.003 0.000 0.265 303 L C 0.757 177.775 176.870 0.247 0.000 1.167 303 L CA -0.597 54.462 54.840 0.365 0.000 1.045 303 L CB -0.368 41.840 42.059 0.249 0.000 1.351 303 L HN 0.759 nan 8.230 nan 0.000 0.419 304 A N 2.360 125.319 122.820 0.231 0.000 2.498 304 A HA 0.045 4.363 4.320 -0.003 0.000 0.239 304 A C 0.657 178.264 177.584 0.038 0.000 1.068 304 A CA 0.011 52.107 52.037 0.097 0.000 0.766 304 A CB 0.156 19.175 19.000 0.031 0.000 1.003 304 A HN 0.730 nan 8.150 nan 0.000 0.497 305 D N -0.037 120.367 120.400 0.008 0.000 2.392 305 D HA 0.146 4.785 4.640 -0.003 0.000 0.206 305 D C 0.329 176.600 176.300 -0.049 0.000 1.046 305 D CA 0.685 54.680 54.000 -0.009 0.000 0.865 305 D CB 0.417 41.219 40.800 0.003 0.000 0.969 305 D HN 0.442 nan 8.370 nan 0.000 0.509 306 R N -0.113 120.347 120.500 -0.068 0.000 2.643 306 R HA 0.322 4.660 4.340 -0.003 0.000 0.269 306 R C -1.455 174.763 176.300 -0.136 0.000 1.037 306 R CA -0.573 55.471 56.100 -0.094 0.000 0.894 306 R CB 1.771 32.033 30.300 -0.064 0.000 1.238 306 R HN -0.313 nan 8.270 nan 0.000 0.459 307 V N 2.778 122.593 119.914 -0.165 0.000 2.637 307 V HA 0.328 4.446 4.120 -0.003 0.000 0.296 307 V C 0.428 176.422 176.094 -0.167 0.000 1.046 307 V CA 0.299 62.477 62.300 -0.203 0.000 1.066 307 V CB 1.063 32.793 31.823 -0.154 0.000 0.968 307 V HN 0.938 nan 8.190 nan 0.000 0.483 308 T N 0.246 114.661 114.554 -0.231 0.000 2.930 308 T HA 0.428 4.776 4.350 -0.003 0.000 0.290 308 T C 0.753 175.319 174.700 -0.223 0.000 1.052 308 T CA -0.346 61.636 62.100 -0.197 0.000 1.017 308 T CB 1.888 70.640 68.868 -0.192 0.000 1.137 308 T HN 0.622 nan 8.240 nan 0.000 0.511 309 E N 0.565 120.669 120.200 -0.159 0.000 2.171 309 E HA -0.221 4.127 4.350 -0.003 0.000 0.197 309 E C 1.765 178.260 176.600 -0.176 0.000 0.997 309 E CA 1.841 58.156 56.400 -0.140 0.000 0.810 309 E CB -0.257 29.387 29.700 -0.093 0.000 0.738 309 E HN 0.776 nan 8.360 nan 0.000 0.467 310 E N -0.504 119.568 120.200 -0.213 0.000 2.160 310 E HA -0.187 4.161 4.350 -0.003 0.000 0.195 310 E C 1.707 178.164 176.600 -0.238 0.000 0.991 310 E CA 1.478 57.771 56.400 -0.178 0.000 0.810 310 E CB -0.093 29.513 29.700 -0.157 0.000 0.742 310 E HN 0.510 nan 8.360 nan 0.000 0.466 311 M N 0.045 119.297 119.600 -0.579 0.000 2.618 311 M HA 0.035 4.513 4.480 -0.003 0.000 0.240 311 M C 0.803 176.671 176.300 -0.720 0.000 1.123 311 M CA 0.529 55.365 55.300 -0.772 0.000 1.060 311 M CB 0.361 32.448 32.600 -0.855 0.000 1.535 311 M HN -0.024 nan 8.290 nan 0.000 0.507 312 L N 0.317 121.202 121.223 -0.563 0.000 3.108 312 L HA 0.490 4.829 4.340 -0.003 0.000 0.251 312 L C 0.656 177.386 176.870 -0.234 0.000 1.315 312 L CA -0.772 53.598 54.840 -0.782 0.000 1.048 312 L CB -0.468 41.334 42.059 -0.429 0.000 1.432 312 L HN 0.053 nan 8.230 nan 0.000 0.543 313 A N -0.458 122.316 122.820 -0.077 0.000 2.346 313 A HA 0.102 4.420 4.320 -0.003 0.000 0.252 313 A C 0.903 178.667 177.584 0.300 0.000 1.089 313 A CA -0.210 51.906 52.037 0.132 0.000 0.797 313 A CB 0.373 19.403 19.000 0.050 0.000 1.047 313 A HN 0.295 nan 8.150 nan 0.000 0.494 314 D N -0.369 120.163 120.400 0.220 0.000 2.265 314 D HA -0.041 4.597 4.640 -0.003 0.000 0.208 314 D C 0.443 176.868 176.300 0.210 0.000 0.977 314 D CA 1.665 55.784 54.000 0.198 0.000 0.871 314 D CB 0.145 41.024 40.800 0.131 0.000 0.925 314 D HN 0.464 nan 8.370 nan 0.000 0.485 315 K N -0.919 119.635 120.400 0.256 0.000 2.550 315 K HA 0.617 4.935 4.320 -0.003 0.000 0.252 315 K C -1.900 174.949 176.600 0.414 0.000 0.943 315 K CA -0.574 55.897 56.287 0.307 0.000 0.806 315 K CB 2.111 34.775 32.500 0.273 0.000 1.289 315 K HN -0.072 nan 8.250 nan 0.000 0.435 316 A N 1.683 124.779 122.820 0.461 0.000 2.612 316 A HA 0.782 5.100 4.320 -0.003 0.000 0.293 316 A C -1.769 176.079 177.584 0.440 0.000 1.075 316 A CA -0.581 51.684 52.037 0.381 0.000 0.680 316 A CB 1.550 20.743 19.000 0.323 0.000 1.279 316 A HN 0.675 nan 8.150 nan 0.000 0.411 317 A N 0.351 123.391 122.820 0.366 0.000 2.289 317 A HA 0.657 4.975 4.320 -0.003 0.000 0.298 317 A C -0.730 177.001 177.584 0.244 0.000 1.208 317 A CA -0.255 51.992 52.037 0.350 0.000 0.845 317 A CB 0.314 19.534 19.000 0.366 0.000 1.125 317 A HN 1.850 nan 8.150 nan 0.000 0.517 318 L N 3.515 124.880 121.223 0.237 0.000 2.365 318 L HA 0.734 5.072 4.340 -0.003 0.000 0.273 318 L C -1.122 175.848 176.870 0.168 0.000 1.000 318 L CA -0.326 54.655 54.840 0.236 0.000 0.819 318 L CB 2.168 44.395 42.059 0.280 0.000 1.284 318 L HN 0.380 nan 8.230 nan 0.000 0.418 319 V N 5.702 125.707 119.914 0.151 0.000 2.407 319 V HA 0.483 4.601 4.120 -0.003 0.000 0.291 319 V C -0.692 175.468 176.094 0.110 0.000 1.018 319 V CA -0.555 61.809 62.300 0.107 0.000 0.842 319 V CB 1.891 33.754 31.823 0.066 0.000 0.996 319 V HN 0.516 nan 8.190 nan 0.000 0.426 320 V N 4.170 124.139 119.914 0.090 0.000 2.276 320 V HA 0.322 4.440 4.120 -0.003 0.000 0.268 320 V C 0.083 176.208 176.094 0.053 0.000 1.032 320 V CA -0.655 61.693 62.300 0.079 0.000 0.810 320 V CB 1.218 33.086 31.823 0.074 0.000 1.060 320 V HN 0.922 nan 8.190 nan 0.000 0.446 321 E N 3.314 123.551 120.200 0.061 0.000 2.265 321 E HA 0.304 4.652 4.350 -0.003 0.000 0.272 321 E C -0.715 175.899 176.600 0.023 0.000 1.067 321 E CA 0.161 56.593 56.400 0.054 0.000 0.900 321 E CB 0.971 30.729 29.700 0.097 0.000 1.017 321 E HN 0.439 nan 8.360 nan 0.000 0.431 322 V N 6.343 126.258 119.914 0.002 0.000 2.349 322 V HA 0.101 4.219 4.120 -0.003 0.000 0.284 322 V C 0.792 176.854 176.094 -0.053 0.000 1.014 322 V CA -0.543 61.751 62.300 -0.010 0.000 0.826 322 V CB 1.437 33.271 31.823 0.019 0.000 1.009 322 V HN 0.664 nan 8.190 nan 0.000 0.431 323 V N 2.696 122.532 119.914 -0.130 0.000 2.649 323 V HA 0.024 4.143 4.120 -0.003 0.000 0.248 323 V C 1.239 177.236 176.094 -0.162 0.000 1.054 323 V CA 0.845 62.983 62.300 -0.270 0.000 1.073 323 V CB -0.251 31.294 31.823 -0.465 0.000 0.699 323 V HN 0.834 nan 8.190 nan 0.000 0.463 324 E N 0.963 121.110 120.200 -0.090 0.000 2.414 324 E HA -0.038 4.311 4.350 -0.003 0.000 0.263 324 E C 0.930 177.507 176.600 -0.038 0.000 1.000 324 E CA 0.054 56.416 56.400 -0.062 0.000 0.914 324 E CB 0.804 30.470 29.700 -0.058 0.000 0.948 324 E HN 0.569 nan 8.360 nan 0.000 0.444 325 E N 1.868 122.043 120.200 -0.041 0.000 2.058 325 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 325 E C 0.757 177.301 176.600 -0.093 0.000 0.997 325 E CA 0.804 57.185 56.400 -0.032 0.000 0.801 325 E CB 0.029 29.712 29.700 -0.029 0.000 0.746 325 E HN 0.283 nan 8.360 nan 0.000 0.450 326 N N 0.684 119.303 118.700 -0.135 0.000 2.415 326 N HA -0.035 4.703 4.740 -0.003 0.000 0.246 326 N C -0.384 174.987 175.510 -0.232 0.000 1.078 326 N CA -0.163 52.732 53.050 -0.258 0.000 0.942 326 N CB 0.434 38.828 38.487 -0.156 0.000 1.140 326 N HN 0.158 nan 8.380 nan 0.000 0.501 327 Y N 1.262 121.465 120.300 -0.161 0.000 2.529 327 Y HA 0.230 4.778 4.550 -0.003 0.000 0.290 327 Y C 0.050 175.792 175.900 -0.264 0.000 1.177 327 Y CA -0.531 57.458 58.100 -0.184 0.000 1.305 327 Y CB -1.336 37.035 38.460 -0.148 0.000 1.047 327 Y HN 0.443 nan 8.280 nan 0.000 0.522 328 H N 2.278 121.275 119.070 -0.122 0.000 3.026 328 H HA 0.083 4.637 4.556 -0.003 0.000 0.289 328 H C 0.221 174.999 175.328 -0.916 0.000 1.022 328 H CA 0.761 56.559 56.048 -0.415 0.000 1.477 328 H CB 0.162 29.738 29.762 -0.311 0.000 1.510 328 H HN 0.209 nan 8.280 nan 0.000 0.535 329 D N 1.286 120.867 120.400 -1.366 0.000 2.837 329 D HA -0.192 4.446 4.640 -0.003 0.000 0.230 329 D C -0.505 175.587 176.300 -0.347 0.000 1.152 329 D CA 0.816 54.290 54.000 -0.877 0.000 0.736 329 D CB -0.817 39.334 40.800 -1.082 0.000 1.084 329 D HN 0.669 nan 8.370 nan 0.000 0.429 330 A N -0.051 122.641 122.820 -0.214 0.000 2.282 330 A HA 0.732 5.050 4.320 -0.003 0.000 0.319 330 A C -2.236 175.323 177.584 -0.042 0.000 1.121 330 A CA -1.134 50.840 52.037 -0.105 0.000 0.836 330 A CB 0.833 19.792 19.000 -0.068 0.000 1.146 330 A HN 0.079 nan 8.150 nan 0.000 0.494 331 P HA 0.274 nan 4.420 nan 0.000 0.268 331 P C -0.897 176.406 177.300 0.004 0.000 1.205 331 P CA 0.288 63.384 63.100 -0.007 0.000 0.771 331 P CB 0.328 32.024 31.700 -0.007 0.000 0.858 332 I N 2.897 123.477 120.570 0.016 0.000 2.312 332 I HA 0.057 4.225 4.170 -0.003 0.000 0.290 332 I C 1.352 177.486 176.117 0.028 0.000 1.008 332 I CA -0.461 60.852 61.300 0.022 0.000 1.226 332 I CB 1.499 39.516 38.000 0.029 0.000 1.371 332 I HN 0.127 nan 8.210 nan 0.000 0.468 333 V N 5.734 125.672 119.914 0.041 0.000 2.871 333 V HA 0.175 4.293 4.120 -0.003 0.000 0.256 333 V C 0.991 177.160 176.094 0.125 0.000 1.082 333 V CA 1.079 63.425 62.300 0.076 0.000 1.105 333 V CB -0.356 31.513 31.823 0.078 0.000 0.713 333 V HN 0.968 nan 8.190 nan 0.000 0.473 334 G N -1.061 107.797 108.800 0.098 0.000 2.338 334 G HA2 0.529 4.487 3.960 -0.003 0.000 0.295 334 G HA3 0.529 4.487 3.960 -0.003 0.000 0.295 334 G C -1.880 173.009 174.900 -0.018 0.000 1.461 334 G CA -0.615 44.531 45.100 0.077 0.000 0.817 334 G HN -0.028 nan 8.290 nan 0.000 0.556 335 I N 0.139 120.561 120.570 -0.248 0.000 2.730 335 I HA 0.775 4.943 4.170 -0.003 0.000 0.298 335 I C 0.091 176.138 176.117 -0.117 0.000 1.089 335 I CA -0.852 60.367 61.300 -0.136 0.000 1.041 335 I CB 2.482 40.383 38.000 -0.164 0.000 1.235 335 I HN 0.953 nan 8.210 nan 0.000 0.423 336 A N 4.768 127.615 122.820 0.046 0.000 2.422 336 A HA 0.893 5.211 4.320 -0.003 0.000 0.302 336 A C -1.610 176.050 177.584 0.127 0.000 1.041 336 A CA -0.538 51.552 52.037 0.088 0.000 0.708 336 A CB 1.755 20.802 19.000 0.078 0.000 1.257 336 A HN 0.373 nan 8.150 nan 0.000 0.414 337 V N 1.987 121.996 119.914 0.157 0.000 2.638 337 V HA 0.611 4.729 4.120 -0.003 0.000 0.306 337 V C -0.780 175.398 176.094 0.140 0.000 1.052 337 V CA -0.531 61.878 62.300 0.181 0.000 0.885 337 V CB 1.830 33.749 31.823 0.159 0.000 0.999 337 V HN 0.746 nan 8.190 nan 0.000 0.424 338 V N 6.074 125.963 119.914 -0.041 0.000 2.577 338 V HA 0.616 4.734 4.120 -0.003 0.000 0.303 338 V C -0.257 175.418 176.094 -0.698 0.000 1.042 338 V CA -0.499 61.602 62.300 -0.331 0.000 0.872 338 V CB 1.779 33.381 31.823 -0.367 0.000 0.998 338 V HN 1.097 nan 8.190 nan 0.000 0.423 339 N N 2.601 120.855 118.700 -0.743 0.000 3.316 339 N HA 0.286 5.024 4.740 -0.003 0.000 0.300 339 N C 0.683 175.812 175.510 -0.634 0.000 1.567 339 N CA -0.518 51.983 53.050 -0.915 0.000 0.821 339 N CB 1.695 40.006 38.487 -0.293 0.000 1.748 339 N HN 0.565 nan 8.380 nan 0.000 0.603 340 E N -0.056 119.959 120.200 -0.308 0.000 2.209 340 E HA -0.227 4.121 4.350 -0.003 0.000 0.196 340 E C 0.395 176.921 176.600 -0.123 0.000 0.993 340 E CA 1.398 57.731 56.400 -0.111 0.000 0.819 340 E CB -0.465 29.194 29.700 -0.069 0.000 0.745 340 E HN 0.512 nan 8.360 nan 0.000 0.477 341 H N 0.607 119.696 119.070 0.032 0.000 2.539 341 H HA 0.357 4.910 4.556 -0.004 0.000 0.267 341 H C 1.136 176.459 175.328 -0.009 0.000 0.982 341 H CA 0.810 56.904 56.048 0.076 0.000 1.146 341 H CB 0.753 30.624 29.762 0.182 0.000 1.382 341 H HN 0.406 nan 8.280 nan 0.000 0.577 342 G N 0.458 109.186 108.800 -0.120 0.000 2.293 342 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.282 342 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.282 342 G C -1.323 173.133 174.900 -0.741 0.000 1.299 342 G CA -1.193 43.652 45.100 -0.424 0.000 1.018 342 G HN 0.177 nan 8.290 nan 0.000 0.478 343 R N -0.520 119.470 120.500 -0.850 0.000 2.494 343 R HA 0.696 5.034 4.340 -0.003 0.000 0.305 343 R C -1.378 174.508 176.300 -0.691 0.000 0.959 343 R CA -0.479 55.262 56.100 -0.599 0.000 0.864 343 R CB 1.440 31.625 30.300 -0.191 0.000 1.159 343 R HN 0.339 nan 8.270 nan 0.000 0.446 344 F N 1.876 121.865 119.950 0.064 0.000 2.576 344 F HA 0.496 5.025 4.527 0.002 0.000 0.313 344 F C -0.563 175.310 175.800 0.122 0.000 1.078 344 F CA -1.190 56.878 58.000 0.113 0.000 0.921 344 F CB 1.496 40.499 39.000 0.005 0.000 1.232 344 F HN 0.344 nan 8.300 nan 0.000 0.459 345 F N 3.357 123.443 119.950 0.228 0.000 2.520 345 F HA 0.842 5.367 4.527 -0.003 0.000 0.322 345 F C -1.855 173.982 175.800 0.061 0.000 1.103 345 F CA -1.046 57.001 58.000 0.078 0.000 0.926 345 F CB 1.187 40.221 39.000 0.056 0.000 1.154 345 F HN 0.351 nan 8.300 nan 0.000 0.453 346 L N 6.001 126.651 121.223 -0.954 0.000 2.386 346 L HA 0.568 4.906 4.340 -0.003 0.000 0.271 346 L C -0.444 175.842 176.870 -0.974 0.000 0.993 346 L CA -1.017 53.370 54.840 -0.755 0.000 0.819 346 L CB 2.286 43.981 42.059 -0.606 0.000 1.294 346 L HN 0.587 nan 8.230 nan 0.000 0.414 347 R N 3.113 123.282 120.500 -0.552 0.000 2.438 347 R HA 0.154 4.492 4.340 -0.003 0.000 0.287 347 R C -1.532 174.605 176.300 -0.271 0.000 1.077 347 R CA -1.447 54.462 56.100 -0.318 0.000 1.034 347 R CB 0.677 30.924 30.300 -0.090 0.000 0.993 347 R HN 0.381 nan 8.270 nan 0.000 0.459 348 P HA -0.167 nan 4.420 nan 0.000 0.217 348 P C 0.120 177.371 177.300 -0.081 0.000 1.150 348 P CA 1.372 64.399 63.100 -0.121 0.000 0.832 348 P CB 0.310 31.980 31.700 -0.050 0.000 0.787 349 E N 0.045 120.213 120.200 -0.055 0.000 2.160 349 E HA -0.153 4.195 4.350 -0.003 0.000 0.195 349 E C 2.167 178.739 176.600 -0.048 0.000 0.991 349 E CA 2.069 58.450 56.400 -0.032 0.000 0.810 349 E CB -1.570 28.120 29.700 -0.016 0.000 0.742 349 E HN 0.414 nan 8.360 nan 0.000 0.466 350 T N -1.504 112.999 114.554 -0.086 0.000 2.983 350 T HA 0.235 4.583 4.350 -0.003 0.000 0.250 350 T C 1.999 176.619 174.700 -0.133 0.000 1.037 350 T CA 0.725 62.768 62.100 -0.095 0.000 1.142 350 T CB -0.197 68.611 68.868 -0.101 0.000 0.876 350 T HN 0.143 nan 8.240 nan 0.000 0.455 351 A N 1.531 124.208 122.820 -0.238 0.000 1.898 351 A HA 0.294 4.612 4.320 -0.003 0.000 0.216 351 A C 2.329 179.872 177.584 -0.067 0.000 1.181 351 A CA 1.104 52.919 52.037 -0.371 0.000 0.620 351 A CB -0.859 17.617 19.000 -0.874 0.000 0.819 351 A HN 0.564 nan 8.150 nan 0.000 0.442 352 L N -1.018 120.203 121.223 -0.004 0.000 2.552 352 L HA -0.009 4.329 4.340 -0.003 0.000 0.227 352 L C 2.326 179.241 176.870 0.075 0.000 1.146 352 L CA 0.581 55.484 54.840 0.105 0.000 0.858 352 L CB -0.189 41.916 42.059 0.077 0.000 0.969 352 L HN 0.450 nan 8.230 nan 0.000 0.451 353 A N -1.899 120.942 122.820 0.035 0.000 2.348 353 A HA 0.005 4.323 4.320 -0.003 0.000 0.224 353 A C 0.638 178.243 177.584 0.035 0.000 1.227 353 A CA -0.190 51.865 52.037 0.029 0.000 0.885 353 A CB 0.007 19.011 19.000 0.007 0.000 0.933 353 A HN 0.223 nan 8.150 nan 0.000 0.506 354 D N 0.602 121.033 120.400 0.052 0.000 2.316 354 D HA 0.226 4.864 4.640 -0.003 0.000 0.245 354 D C -1.874 174.488 176.300 0.104 0.000 1.171 354 D CA -1.597 52.440 54.000 0.062 0.000 0.856 354 D CB 1.565 42.394 40.800 0.049 0.000 1.090 354 D HN -0.023 nan 8.370 nan 0.000 0.476 355 P HA -0.176 nan 4.420 nan 0.000 0.216 355 P C 1.333 178.683 177.300 0.082 0.000 1.150 355 P CA 1.205 64.344 63.100 0.065 0.000 0.837 355 P CB 0.247 31.971 31.700 0.039 0.000 0.786 356 Q N -1.700 118.154 119.800 0.090 0.000 2.119 356 Q HA -0.140 4.198 4.340 -0.003 0.000 0.201 356 Q C 2.133 178.229 176.000 0.160 0.000 0.972 356 Q CA 1.149 57.010 55.803 0.098 0.000 0.847 356 Q CB -1.160 27.617 28.738 0.065 0.000 0.903 356 Q HN 0.283 nan 8.270 nan 0.000 0.433 357 F N 1.793 121.771 119.950 0.046 0.000 2.163 357 F HA -0.124 4.401 4.527 -0.004 0.000 0.297 357 F C 2.215 178.123 175.800 0.179 0.000 1.094 357 F CA 0.717 58.779 58.000 0.104 0.000 1.290 357 F CB -0.060 38.951 39.000 0.019 0.000 1.017 357 F HN -0.218 nan 8.300 nan 0.000 0.483 358 V N 0.174 120.189 119.914 0.168 0.000 2.407 358 V HA -0.293 3.825 4.120 -0.003 0.000 0.248 358 V C 2.624 178.711 176.094 -0.013 0.000 1.055 358 V CA 1.715 64.049 62.300 0.058 0.000 1.049 358 V CB -1.358 30.509 31.823 0.075 0.000 0.662 358 V HN 0.446 nan 8.190 nan 0.000 0.455 359 A N -1.041 121.795 122.820 0.026 0.000 1.930 359 A HA -0.252 4.066 4.320 -0.003 0.000 0.217 359 A C 1.945 179.523 177.584 -0.010 0.000 1.175 359 A CA 1.674 53.714 52.037 0.006 0.000 0.627 359 A CB -0.828 18.193 19.000 0.034 0.000 0.815 359 A HN 0.745 nan 8.150 nan 0.000 0.443 360 W N 0.735 121.930 121.300 -0.175 0.000 2.358 360 W HA -0.131 4.527 4.660 -0.003 0.000 0.303 360 W C 1.640 178.003 176.519 -0.261 0.000 1.208 360 W CA 1.711 58.930 57.345 -0.211 0.000 1.274 360 W CB -0.317 28.984 29.460 -0.265 0.000 1.138 360 W HN 0.232 nan 8.180 nan 0.000 0.515 361 L N 0.388 121.372 121.223 -0.398 0.000 2.042 361 L HA -0.121 4.217 4.340 -0.003 0.000 0.210 361 L C 2.482 179.104 176.870 -0.413 0.000 1.076 361 L CA 1.633 56.146 54.840 -0.545 0.000 0.749 361 L CB -1.357 40.507 42.059 -0.326 0.000 0.893 361 L HN 0.266 nan 8.230 nan 0.000 0.432 362 G N -1.879 106.762 108.800 -0.265 0.000 2.985 362 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.209 362 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.209 362 G C 0.250 175.032 174.900 -0.196 0.000 1.165 362 G CA -0.205 44.775 45.100 -0.200 0.000 0.776 362 G HN 0.153 nan 8.290 nan 0.000 0.541 363 D N 0.932 121.185 120.400 -0.244 0.000 2.352 363 D HA 0.098 4.736 4.640 -0.003 0.000 0.245 363 D C 1.462 177.633 176.300 -0.216 0.000 1.224 363 D CA -0.385 53.500 54.000 -0.192 0.000 0.879 363 D CB 1.301 42.008 40.800 -0.155 0.000 1.057 363 D HN 0.216 nan 8.370 nan 0.000 0.491 364 E N 2.152 122.261 120.200 -0.151 0.000 2.209 364 E HA -0.202 4.146 4.350 -0.003 0.000 0.196 364 E C 1.402 177.936 176.600 -0.111 0.000 0.993 364 E CA 1.869 58.190 56.400 -0.131 0.000 0.819 364 E CB -0.122 29.523 29.700 -0.092 0.000 0.745 364 E HN 0.447 nan 8.360 nan 0.000 0.477 365 T N -2.320 112.179 114.554 -0.092 0.000 3.129 365 T HA 0.107 4.456 4.350 -0.003 0.000 0.251 365 T C 0.426 175.094 174.700 -0.054 0.000 1.117 365 T CA -0.275 61.791 62.100 -0.056 0.000 1.034 365 T CB 0.038 68.889 68.868 -0.028 0.000 0.968 365 T HN -0.152 nan 8.240 nan 0.000 0.526 366 K N 2.884 123.209 120.400 -0.125 0.000 2.299 366 K HA 0.327 4.645 4.320 -0.003 0.000 0.268 366 K C -0.379 176.109 176.600 -0.186 0.000 1.075 366 K CA -0.414 55.793 56.287 -0.132 0.000 0.936 366 K CB 1.112 33.395 32.500 -0.362 0.000 1.228 366 K HN 0.195 nan 8.250 nan 0.000 0.454 367 K N 2.672 123.046 120.400 -0.043 0.000 2.339 367 K HA 0.203 4.521 4.320 -0.003 0.000 0.286 367 K C -0.043 176.573 176.600 0.027 0.000 1.050 367 K CA -0.384 55.890 56.287 -0.022 0.000 0.956 367 K CB 0.617 33.135 32.500 0.029 0.000 0.990 367 K HN 0.251 nan 8.250 nan 0.000 0.475 368 K N 0.727 121.118 120.400 -0.016 0.000 2.259 368 K HA 0.377 4.695 4.320 -0.003 0.000 0.252 368 K C -0.615 176.053 176.600 0.113 0.000 0.936 368 K CA -0.430 55.889 56.287 0.052 0.000 0.810 368 K CB 1.935 34.391 32.500 -0.073 0.000 1.143 368 K HN 0.308 nan 8.250 nan 0.000 0.427 369 S N 2.733 118.554 115.700 0.202 0.000 2.454 369 S HA 0.637 5.105 4.470 -0.003 0.000 0.306 369 S C -0.648 174.084 174.600 0.221 0.000 1.100 369 S CA -0.775 57.586 58.200 0.268 0.000 1.087 369 S CB 0.513 63.901 63.200 0.313 0.000 1.019 369 S HN 0.468 nan 8.310 nan 0.000 0.480 370 M N 1.799 121.494 119.600 0.158 0.000 2.948 370 M HA 0.589 5.067 4.480 -0.003 0.000 0.278 370 M C -1.685 174.667 176.300 0.087 0.000 1.293 370 M CA -0.743 54.626 55.300 0.115 0.000 0.777 370 M CB 1.520 34.149 32.600 0.049 0.000 1.713 370 M HN 0.580 nan 8.290 nan 0.000 0.444 371 F N 1.803 121.725 119.950 -0.048 0.000 2.553 371 F HA 0.367 4.893 4.527 -0.002 0.000 0.335 371 F C -0.506 175.251 175.800 -0.072 0.000 1.148 371 F CA -0.267 57.685 58.000 -0.079 0.000 0.963 371 F CB 0.778 39.746 39.000 -0.052 0.000 1.217 371 F HN 0.707 nan 8.300 nan 0.000 0.441 372 D N 3.279 123.424 120.400 -0.425 0.000 2.778 372 D HA -0.212 4.427 4.640 -0.003 0.000 0.246 372 D C 0.969 177.177 176.300 -0.153 0.000 1.107 372 D CA 1.048 54.889 54.000 -0.264 0.000 0.732 372 D CB -0.789 39.946 40.800 -0.108 0.000 1.055 372 D HN 0.598 nan 8.370 nan 0.000 0.429 373 S N 0.186 115.788 115.700 -0.163 0.000 2.442 373 S HA -0.232 4.236 4.470 -0.003 0.000 0.236 373 S C 1.862 176.358 174.600 -0.173 0.000 1.007 373 S CA 1.372 59.491 58.200 -0.135 0.000 0.965 373 S CB 0.006 63.132 63.200 -0.123 0.000 0.773 373 S HN 0.569 nan 8.310 nan 0.000 0.504 374 K N 2.000 122.286 120.400 -0.190 0.000 2.057 374 K HA -0.114 4.204 4.320 -0.003 0.000 0.207 374 K C 2.476 178.820 176.600 -0.426 0.000 1.049 374 K CA 1.266 57.426 56.287 -0.211 0.000 0.931 374 K CB -0.287 32.140 32.500 -0.123 0.000 0.714 374 K HN 0.451 nan 8.250 nan 0.000 0.440 375 R N 0.205 120.383 120.500 -0.536 0.000 2.083 375 R HA -0.157 4.181 4.340 -0.003 0.000 0.237 375 R C 2.105 178.063 176.300 -0.571 0.000 1.137 375 R CA 1.633 57.163 56.100 -0.950 0.000 0.951 375 R CB -0.438 29.616 30.300 -0.410 0.000 0.851 375 R HN 0.307 nan 8.270 nan 0.000 0.434 376 A N 0.767 123.417 122.820 -0.284 0.000 1.873 376 A HA -0.017 4.301 4.320 -0.003 0.000 0.215 376 A C 2.431 179.922 177.584 -0.154 0.000 1.186 376 A CA 1.483 53.427 52.037 -0.155 0.000 0.616 376 A CB -0.887 18.062 19.000 -0.084 0.000 0.823 376 A HN 0.561 nan 8.150 nan 0.000 0.442 377 A N -0.508 122.204 122.820 -0.180 0.000 1.892 377 A HA -0.085 4.233 4.320 -0.003 0.000 0.218 377 A C 2.252 179.736 177.584 -0.168 0.000 1.188 377 A CA 2.091 54.029 52.037 -0.164 0.000 0.631 377 A CB -1.022 17.884 19.000 -0.157 0.000 0.822 377 A HN 0.423 nan 8.150 nan 0.000 0.447 378 V N -0.407 119.403 119.914 -0.174 0.000 2.379 378 V HA -0.176 3.942 4.120 -0.003 0.000 0.245 378 V C 3.038 179.229 176.094 0.162 0.000 1.044 378 V CA 1.760 64.049 62.300 -0.017 0.000 1.036 378 V CB -1.150 30.743 31.823 0.117 0.000 0.664 378 V HN 0.626 nan 8.190 nan 0.000 0.453 379 A N -0.364 122.489 122.820 0.055 0.000 1.978 379 A HA -0.158 4.160 4.320 -0.003 0.000 0.220 379 A C 2.201 179.857 177.584 0.121 0.000 1.170 379 A CA 1.748 53.864 52.037 0.132 0.000 0.636 379 A CB -0.459 18.557 19.000 0.026 0.000 0.810 379 A HN 0.517 nan 8.150 nan 0.000 0.448 380 L N -1.222 120.009 121.223 0.013 0.000 2.131 380 L HA -0.097 4.241 4.340 -0.003 0.000 0.206 380 L C 2.514 179.327 176.870 -0.095 0.000 1.087 380 L CA 1.193 56.021 54.840 -0.020 0.000 0.767 380 L CB -0.337 41.690 42.059 -0.054 0.000 0.917 380 L HN 0.306 nan 8.230 nan 0.000 0.441 381 K N -0.484 119.760 120.400 -0.259 0.000 2.063 381 K HA -0.222 4.096 4.320 -0.003 0.000 0.208 381 K C 1.862 178.134 176.600 -0.546 0.000 1.048 381 K CA 1.830 57.724 56.287 -0.654 0.000 0.928 381 K CB -0.250 31.439 32.500 -1.352 0.000 0.713 381 K HN 0.268 nan 8.250 nan 0.000 0.442 382 W N 1.097 122.265 121.300 -0.220 0.000 2.525 382 W HA -0.090 4.567 4.660 -0.004 0.000 0.259 382 W C 1.390 177.943 176.519 0.056 0.000 1.253 382 W CA 0.702 58.114 57.345 0.112 0.000 1.262 382 W CB 0.210 29.773 29.460 0.172 0.000 1.122 382 W HN -0.040 nan 8.180 nan 0.000 0.607 383 K N -0.471 120.033 120.400 0.173 0.000 2.372 383 K HA 0.245 4.563 4.320 -0.003 0.000 0.200 383 K C 1.292 177.923 176.600 0.051 0.000 1.022 383 K CA 0.489 56.844 56.287 0.114 0.000 1.125 383 K CB 0.469 33.020 32.500 0.086 0.000 0.855 383 K HN 0.021 nan 8.250 nan 0.000 0.524 384 G N 1.847 110.649 108.800 0.003 0.000 2.153 384 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.252 384 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.252 384 G C -0.048 174.826 174.900 -0.043 0.000 0.994 384 G CA 0.095 45.181 45.100 -0.023 0.000 0.698 384 G HN 0.244 nan 8.290 nan 0.000 0.521 385 I N 0.286 120.819 120.570 -0.061 0.000 2.404 385 I HA 0.399 4.567 4.170 -0.003 0.000 0.293 385 I C 0.303 176.355 176.117 -0.109 0.000 0.992 385 I CA -0.699 60.566 61.300 -0.060 0.000 1.149 385 I CB 1.796 39.784 38.000 -0.020 0.000 1.315 385 I HN 0.063 nan 8.210 nan 0.000 0.446 386 E N 5.286 125.420 120.200 -0.109 0.000 2.197 386 E HA 0.350 4.698 4.350 -0.003 0.000 0.281 386 E C -1.377 175.136 176.600 -0.145 0.000 0.995 386 E CA -0.909 55.411 56.400 -0.133 0.000 0.808 386 E CB 1.799 31.429 29.700 -0.117 0.000 1.093 386 E HN 0.304 nan 8.360 nan 0.000 0.394 387 L N 5.118 126.247 121.223 -0.156 0.000 2.282 387 L HA 0.398 4.736 4.340 -0.003 0.000 0.288 387 L C -1.313 175.448 176.870 -0.180 0.000 1.033 387 L CA -0.150 54.583 54.840 -0.179 0.000 0.807 387 L CB 0.793 42.757 42.059 -0.159 0.000 1.209 387 L HN 0.586 nan 8.230 nan 0.000 0.423 388 C N 2.283 121.452 119.300 -0.219 0.000 3.213 388 C HA 0.810 5.268 4.460 -0.003 0.000 0.319 388 C C 1.064 175.919 174.990 -0.224 0.000 1.386 388 C CA -0.049 58.854 59.018 -0.191 0.000 1.494 388 C CB 1.430 29.068 27.740 -0.170 0.000 1.905 388 C HN 1.102 nan 8.230 nan 0.000 0.456 389 G N 0.438 109.136 108.800 -0.169 0.000 2.143 389 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.248 389 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.248 389 G C -0.107 174.717 174.900 -0.126 0.000 0.991 389 G CA 0.340 45.345 45.100 -0.158 0.000 0.689 389 G HN 0.907 nan 8.290 nan 0.000 0.522 390 V N 2.082 121.930 119.914 -0.111 0.000 2.381 390 V HA 0.357 4.475 4.120 -0.003 0.000 0.257 390 V C 1.590 177.667 176.094 -0.027 0.000 1.057 390 V CA 0.968 63.226 62.300 -0.070 0.000 1.013 390 V CB 0.869 32.641 31.823 -0.086 0.000 1.069 390 V HN 0.793 nan 8.190 nan 0.000 0.484 391 S N 3.855 119.569 115.700 0.024 0.000 2.535 391 S HA 0.253 4.721 4.470 -0.003 0.000 0.214 391 S C -0.082 174.613 174.600 0.158 0.000 0.980 391 S CA -0.120 58.117 58.200 0.062 0.000 0.907 391 S CB 0.038 63.272 63.200 0.057 0.000 0.790 391 S HN 0.580 nan 8.310 nan 0.000 0.510 392 F N 1.577 121.507 119.950 -0.033 0.000 2.651 392 F HA 0.483 5.008 4.527 -0.003 0.000 0.329 392 F C -2.150 173.622 175.800 -0.046 0.000 1.186 392 F CA -0.879 57.101 58.000 -0.033 0.000 1.046 392 F CB 1.595 40.579 39.000 -0.028 0.000 1.296 392 F HN -0.040 nan 8.300 nan 0.000 0.497 393 D N 6.267 126.194 120.400 -0.789 0.000 2.453 393 D HA 0.157 4.795 4.640 -0.003 0.000 0.238 393 D C 0.599 176.325 176.300 -0.957 0.000 1.088 393 D CA -0.311 53.307 54.000 -0.636 0.000 0.854 393 D CB 1.745 42.303 40.800 -0.403 0.000 1.076 393 D HN 0.694 nan 8.370 nan 0.000 0.533 394 L N 5.235 126.009 121.223 -0.749 0.000 2.127 394 L HA -0.103 4.235 4.340 -0.003 0.000 0.211 394 L C 1.854 178.465 176.870 -0.431 0.000 1.089 394 L CA 1.509 56.039 54.840 -0.517 0.000 0.757 394 L CB -0.578 41.480 42.059 -0.001 0.000 0.899 394 L HN 0.541 nan 8.230 nan 0.000 0.434 395 L N -1.033 119.724 121.223 -0.776 0.000 2.046 395 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 395 L C 2.222 178.893 176.870 -0.332 0.000 1.077 395 L CA 1.844 56.176 54.840 -0.846 0.000 0.747 395 L CB -0.559 40.703 42.059 -1.329 0.000 0.896 395 L HN 0.282 nan 8.230 nan 0.000 0.432 396 L N -0.633 120.390 121.223 -0.332 0.000 2.109 396 L HA -0.096 4.242 4.340 -0.003 0.000 0.207 396 L C 2.689 179.545 176.870 -0.024 0.000 1.086 396 L CA 0.966 55.725 54.840 -0.134 0.000 0.760 396 L CB -0.915 41.038 42.059 -0.176 0.000 0.910 396 L HN 0.391 nan 8.230 nan 0.000 0.437 397 A N 0.214 122.952 122.820 -0.137 0.000 1.902 397 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 397 A C 2.538 180.281 177.584 0.266 0.000 1.181 397 A CA 1.719 53.792 52.037 0.060 0.000 0.623 397 A CB -0.659 18.370 19.000 0.049 0.000 0.818 397 A HN 0.384 nan 8.150 nan 0.000 0.443 398 A N -1.463 121.517 122.820 0.267 0.000 1.902 398 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 398 A C 2.150 179.900 177.584 0.278 0.000 1.181 398 A CA 1.699 53.982 52.037 0.411 0.000 0.623 398 A CB -0.864 18.357 19.000 0.368 0.000 0.818 398 A HN 0.744 nan 8.150 nan 0.000 0.443 399 Y N 0.645 120.992 120.300 0.079 0.000 2.165 399 Y HA -0.179 4.368 4.550 -0.004 0.000 0.286 399 Y C 1.917 177.854 175.900 0.062 0.000 1.155 399 Y CA 1.846 59.980 58.100 0.057 0.000 1.164 399 Y CB -0.315 38.150 38.460 0.008 0.000 0.978 399 Y HN 0.219 nan 8.280 nan 0.000 0.513 400 L N -0.736 120.498 121.223 0.019 0.000 2.093 400 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 400 L C 2.471 179.307 176.870 -0.057 0.000 1.085 400 L CA 1.000 55.786 54.840 -0.089 0.000 0.755 400 L CB -0.596 41.474 42.059 0.019 0.000 0.904 400 L HN 0.286 nan 8.230 nan 0.000 0.435 401 L N -0.762 120.484 121.223 0.038 0.000 2.083 401 L HA -0.113 4.225 4.340 -0.003 0.000 0.209 401 L C 0.258 177.178 176.870 0.082 0.000 1.083 401 L CA 1.018 55.884 54.840 0.044 0.000 0.752 401 L CB -0.046 42.043 42.059 0.049 0.000 0.899 401 L HN 0.287 nan 8.230 nan 0.000 0.433 402 D N -2.121 118.320 120.400 0.068 0.000 2.349 402 D HA 0.083 4.721 4.640 -0.003 0.000 0.224 402 D C -2.078 174.257 176.300 0.058 0.000 1.323 402 D CA -0.985 53.077 54.000 0.104 0.000 0.917 402 D CB 1.039 41.899 40.800 0.099 0.000 1.524 402 D HN -0.228 nan 8.370 nan 0.000 0.505 403 P HA -0.050 nan 4.420 nan 0.000 0.222 403 P C 1.117 178.480 177.300 0.104 0.000 1.147 403 P CA 0.654 63.748 63.100 -0.009 0.000 0.790 403 P CB 0.275 31.835 31.700 -0.232 0.000 0.780 404 A N -0.357 122.512 122.820 0.082 0.000 2.066 404 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 404 A C 2.270 179.904 177.584 0.082 0.000 1.157 404 A CA 0.934 53.018 52.037 0.079 0.000 0.670 404 A CB -0.889 18.150 19.000 0.065 0.000 0.804 404 A HN 0.019 nan 8.150 nan 0.000 0.453 405 Q N -0.770 119.084 119.800 0.090 0.000 2.181 405 Q HA -0.059 4.279 4.340 -0.003 0.000 0.205 405 Q C 1.434 177.501 176.000 0.112 0.000 0.980 405 Q CA 1.095 56.952 55.803 0.091 0.000 0.862 405 Q CB -0.739 28.061 28.738 0.103 0.000 0.905 405 Q HN 1.040 nan 8.270 nan 0.000 0.429 406 G N 0.182 109.065 108.800 0.140 0.000 2.198 406 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.257 406 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.257 406 G C -0.020 174.976 174.900 0.159 0.000 1.042 406 G CA 0.289 45.475 45.100 0.143 0.000 0.791 406 G HN 0.214 nan 8.290 nan 0.000 0.502 407 V N 1.579 121.609 119.914 0.194 0.000 2.434 407 V HA 0.291 4.409 4.120 -0.003 0.000 0.281 407 V C 1.108 177.361 176.094 0.265 0.000 1.005 407 V CA 1.251 63.691 62.300 0.233 0.000 1.089 407 V CB 0.984 32.976 31.823 0.281 0.000 0.978 407 V HN 0.642 nan 8.190 nan 0.000 0.474 408 D N 2.192 122.747 120.400 0.258 0.000 2.556 408 D HA 0.162 4.800 4.640 -0.003 0.000 0.237 408 D C -0.140 176.338 176.300 0.296 0.000 1.296 408 D CA -0.191 53.979 54.000 0.284 0.000 0.807 408 D CB 0.498 41.405 40.800 0.178 0.000 1.084 408 D HN 0.631 nan 8.370 nan 0.000 0.510 409 D N -1.792 118.701 120.400 0.156 0.000 2.639 409 D HA 0.088 4.726 4.640 -0.003 0.000 0.271 409 D C 0.804 176.720 176.300 -0.641 0.000 1.254 409 D CA -0.819 53.014 54.000 -0.278 0.000 0.810 409 D CB 1.216 41.970 40.800 -0.077 0.000 1.351 409 D HN -0.242 nan 8.370 nan 0.000 0.427 410 V N 0.484 119.838 119.914 -0.933 0.000 2.407 410 V HA -0.251 3.868 4.120 -0.003 0.000 0.248 410 V C 2.581 178.554 176.094 -0.202 0.000 1.055 410 V CA 2.619 64.522 62.300 -0.661 0.000 1.049 410 V CB -0.961 30.574 31.823 -0.479 0.000 0.662 410 V HN 0.729 nan 8.190 nan 0.000 0.455 411 R N 2.175 122.618 120.500 -0.095 0.000 2.081 411 R HA -0.095 4.244 4.340 -0.003 0.000 0.235 411 R C 2.055 178.392 176.300 0.063 0.000 1.131 411 R CA 2.266 58.384 56.100 0.029 0.000 0.960 411 R CB -1.297 29.031 30.300 0.046 0.000 0.856 411 R HN 0.338 nan 8.270 nan 0.000 0.436 412 A N 0.805 123.656 122.820 0.052 0.000 1.902 412 A HA 0.033 4.351 4.320 -0.003 0.000 0.217 412 A C 2.532 180.213 177.584 0.161 0.000 1.181 412 A CA 1.957 54.058 52.037 0.105 0.000 0.623 412 A CB -1.165 17.906 19.000 0.118 0.000 0.818 412 A HN 0.598 nan 8.150 nan 0.000 0.443 413 A N -0.298 122.630 122.820 0.181 0.000 1.898 413 A HA 0.215 4.533 4.320 -0.003 0.000 0.216 413 A C 2.490 180.275 177.584 0.334 0.000 1.181 413 A CA 1.939 54.153 52.037 0.295 0.000 0.620 413 A CB -0.956 18.189 19.000 0.242 0.000 0.819 413 A HN 1.041 nan 8.150 nan 0.000 0.442 414 A N -0.291 122.645 122.820 0.193 0.000 1.933 414 A HA -0.156 4.162 4.320 -0.003 0.000 0.218 414 A C 2.104 179.845 177.584 0.261 0.000 1.175 414 A CA 1.913 54.080 52.037 0.216 0.000 0.628 414 A CB -0.442 18.665 19.000 0.179 0.000 0.814 414 A HN 0.519 nan 8.150 nan 0.000 0.444 415 K N -0.856 119.665 120.400 0.202 0.000 2.152 415 K HA -0.079 4.239 4.320 -0.003 0.000 0.206 415 K C 1.932 178.613 176.600 0.135 0.000 1.048 415 K CA 1.417 57.797 56.287 0.154 0.000 0.933 415 K CB -0.251 32.316 32.500 0.111 0.000 0.721 415 K HN 0.521 nan 8.250 nan 0.000 0.447 416 M N 0.321 120.017 119.600 0.160 0.000 2.267 416 M HA -0.161 4.317 4.480 -0.003 0.000 0.263 416 M C 0.755 177.081 176.300 0.043 0.000 1.063 416 M CA 1.463 56.819 55.300 0.094 0.000 1.090 416 M CB 0.215 32.887 32.600 0.120 0.000 1.392 416 M HN -0.082 nan 8.290 nan 0.000 0.422 417 K N 0.308 120.778 120.400 0.116 0.000 2.758 417 K HA 0.140 4.458 4.320 -0.003 0.000 0.208 417 K C -0.234 176.444 176.600 0.130 0.000 1.091 417 K CA 0.012 56.352 56.287 0.087 0.000 1.059 417 K CB 0.924 33.489 32.500 0.109 0.000 0.801 417 K HN 0.166 nan 8.250 nan 0.000 0.470 418 Q N -0.627 119.243 119.800 0.118 0.000 2.475 418 Q HA -0.256 4.082 4.340 -0.003 0.000 0.280 418 Q C -0.872 175.212 176.000 0.140 0.000 1.234 418 Q CA 1.017 56.879 55.803 0.099 0.000 0.873 418 Q CB -2.843 25.929 28.738 0.057 0.000 1.256 418 Q HN 0.490 nan 8.270 nan 0.000 0.475 419 Y N 0.108 120.445 120.300 0.062 0.000 2.328 419 Y HA 0.377 4.928 4.550 0.002 0.000 0.333 419 Y C 0.535 176.468 175.900 0.056 0.000 0.958 419 Y CA -0.643 57.495 58.100 0.063 0.000 1.167 419 Y CB 0.975 39.487 38.460 0.087 0.000 1.151 419 Y HN 0.066 nan 8.280 nan 0.000 0.470 420 E N 3.712 123.865 120.200 -0.077 0.000 2.812 420 E HA 0.269 4.617 4.350 -0.003 0.000 0.211 420 E C 0.282 176.840 176.600 -0.070 0.000 0.986 420 E CA -0.085 56.316 56.400 0.003 0.000 1.119 420 E CB 0.858 30.557 29.700 -0.002 0.000 1.046 420 E HN 0.610 nan 8.360 nan 0.000 0.474 421 A N 1.391 124.054 122.820 -0.261 0.000 2.648 421 A HA 0.304 4.622 4.320 -0.003 0.000 0.269 421 A C 0.029 177.663 177.584 0.083 0.000 1.392 421 A CA 0.014 51.951 52.037 -0.166 0.000 1.019 421 A CB 0.047 18.823 19.000 -0.374 0.000 1.009 421 A HN 0.119 nan 8.150 nan 0.000 0.565 422 V N -0.247 119.745 119.914 0.130 0.000 3.000 422 V HA 0.432 4.550 4.120 -0.003 0.000 0.300 422 V C -0.985 175.174 176.094 0.108 0.000 1.251 422 V CA -1.018 61.377 62.300 0.157 0.000 0.972 422 V CB 2.038 33.987 31.823 0.210 0.000 1.065 422 V HN 0.667 nan 8.190 nan 0.000 0.431 423 R N 5.089 125.649 120.500 0.100 0.000 2.500 423 R HA 0.535 4.873 4.340 -0.003 0.000 0.277 423 R C -2.592 173.729 176.300 0.035 0.000 1.026 423 R CA -1.717 54.390 56.100 0.012 0.000 1.058 423 R CB 0.830 31.058 30.300 -0.121 0.000 1.078 423 R HN 0.472 nan 8.270 nan 0.000 0.509 424 P HA 0.004 nan 4.420 nan 0.000 0.271 424 P C -0.230 177.054 177.300 -0.027 0.000 1.216 424 P CA -0.092 63.014 63.100 0.011 0.000 0.776 424 P CB 0.600 32.303 31.700 0.005 0.000 0.881 425 D N 1.621 122.065 120.400 0.073 0.000 2.149 425 D HA -0.198 4.440 4.640 -0.003 0.000 0.198 425 D C 1.544 177.889 176.300 0.075 0.000 0.990 425 D CA 1.406 55.497 54.000 0.152 0.000 0.839 425 D CB -0.088 40.913 40.800 0.335 0.000 0.948 425 D HN 0.602 nan 8.370 nan 0.000 0.460 426 E N 0.362 120.604 120.200 0.069 0.000 2.153 426 E HA -0.158 4.190 4.350 -0.003 0.000 0.194 426 E C 1.961 178.548 176.600 -0.021 0.000 0.988 426 E CA 0.943 57.376 56.400 0.056 0.000 0.811 426 E CB 0.062 29.790 29.700 0.048 0.000 0.746 426 E HN 0.181 nan 8.360 nan 0.000 0.466 427 A N 0.584 123.355 122.820 -0.081 0.000 1.902 427 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 427 A C 2.350 179.807 177.584 -0.212 0.000 1.181 427 A CA 1.636 53.600 52.037 -0.122 0.000 0.623 427 A CB -0.649 18.276 19.000 -0.124 0.000 0.818 427 A HN 0.332 nan 8.150 nan 0.000 0.443 428 V N -2.717 116.961 119.914 -0.394 0.000 2.725 428 V HA -0.018 4.100 4.120 -0.003 0.000 0.247 428 V C 2.006 177.804 176.094 -0.493 0.000 1.058 428 V CA 1.352 63.324 62.300 -0.547 0.000 1.080 428 V CB -0.745 30.519 31.823 -0.932 0.000 0.713 428 V HN 0.504 nan 8.190 nan 0.000 0.465 429 Y N 2.087 122.342 120.300 -0.076 0.000 2.503 429 Y HA 0.612 5.161 4.550 -0.002 0.000 0.278 429 Y C 1.648 177.538 175.900 -0.016 0.000 1.111 429 Y CA 0.290 58.376 58.100 -0.022 0.000 1.270 429 Y CB -0.381 38.085 38.460 0.010 0.000 1.063 429 Y HN 0.576 nan 8.280 nan 0.000 0.548 430 G N 0.604 109.455 108.800 0.084 0.000 2.728 430 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.294 430 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.294 430 G C -0.765 174.178 174.900 0.073 0.000 1.342 430 G CA -0.756 44.377 45.100 0.055 0.000 0.866 430 G HN 0.086 nan 8.290 nan 0.000 0.534 431 K N 0.230 120.659 120.400 0.048 0.000 2.324 431 K HA 0.573 4.891 4.320 -0.003 0.000 0.253 431 K C 1.202 177.823 176.600 0.035 0.000 0.932 431 K CA 0.221 56.534 56.287 0.045 0.000 0.799 431 K CB 1.584 34.105 32.500 0.035 0.000 1.154 431 K HN 2.124 nan 8.250 nan 0.000 0.425 432 G N 2.180 110.999 108.800 0.032 0.000 2.684 432 G HA2 -0.474 3.484 3.960 -0.003 0.000 0.332 432 G HA3 -0.474 3.484 3.960 -0.003 0.000 0.332 432 G C 0.979 175.891 174.900 0.020 0.000 1.306 432 G CA 1.013 46.127 45.100 0.022 0.000 1.002 432 G HN 0.769 nan 8.290 nan 0.000 0.545 433 A N 0.295 123.124 122.820 0.016 0.000 1.870 433 A HA -0.171 4.147 4.320 -0.003 0.000 0.219 433 A C 2.186 179.780 177.584 0.018 0.000 1.224 433 A CA 3.599 55.644 52.037 0.014 0.000 0.650 433 A CB -0.841 18.166 19.000 0.011 0.000 0.836 433 A HN 1.294 nan 8.150 nan 0.000 0.454 434 K N -0.009 120.403 120.400 0.020 0.000 2.585 434 K HA -0.004 4.314 4.320 -0.003 0.000 0.194 434 K C 0.939 177.560 176.600 0.035 0.000 1.037 434 K CA 0.565 56.866 56.287 0.023 0.000 0.964 434 K CB -0.314 32.197 32.500 0.018 0.000 0.787 434 K HN 0.462 nan 8.250 nan 0.000 0.488 435 R N 1.378 121.903 120.500 0.042 0.000 2.698 435 R HA 0.230 4.568 4.340 -0.003 0.000 0.266 435 R C -0.767 175.574 176.300 0.067 0.000 1.026 435 R CA 0.668 56.807 56.100 0.065 0.000 1.102 435 R CB 0.359 30.689 30.300 0.051 0.000 0.978 435 R HN 0.292 nan 8.270 nan 0.000 0.436 436 A N 2.604 125.490 122.820 0.110 0.000 2.586 436 A HA 0.292 4.610 4.320 -0.003 0.000 0.296 436 A C -1.493 176.205 177.584 0.189 0.000 1.040 436 A CA -0.843 51.256 52.037 0.103 0.000 0.701 436 A CB 0.949 19.990 19.000 0.068 0.000 1.277 436 A HN 0.459 nan 8.150 nan 0.000 0.413 437 V N 3.700 123.711 119.914 0.163 0.000 2.555 437 V HA 0.426 4.544 4.120 -0.003 0.000 0.286 437 V C -1.332 174.853 176.094 0.152 0.000 1.044 437 V CA -0.441 62.000 62.300 0.235 0.000 1.026 437 V CB 0.645 32.562 31.823 0.156 0.000 0.981 437 V HN 0.878 nan 8.190 nan 0.000 0.480 438 P HA 0.317 nan 4.420 nan 0.000 0.282 438 P C -0.705 176.618 177.300 0.039 0.000 1.287 438 P CA -0.717 62.409 63.100 0.043 0.000 0.792 438 P CB 0.636 32.321 31.700 -0.026 0.000 1.163 439 D N -0.164 120.243 120.400 0.012 0.000 2.382 439 D HA -0.034 4.604 4.640 -0.003 0.000 0.240 439 D C 1.355 177.650 176.300 -0.009 0.000 1.146 439 D CA 0.058 54.064 54.000 0.010 0.000 0.897 439 D CB 0.451 41.252 40.800 0.002 0.000 1.197 439 D HN 0.508 nan 8.370 nan 0.000 0.432 440 E N 1.451 121.647 120.200 -0.006 0.000 2.136 440 E HA -0.224 4.124 4.350 -0.003 0.000 0.202 440 E C -0.987 175.526 176.600 -0.145 0.000 1.019 440 E CA 1.455 57.819 56.400 -0.060 0.000 0.819 440 E CB -0.264 29.434 29.700 -0.004 0.000 0.739 440 E HN 0.303 nan 8.360 nan 0.000 0.458 441 P HA -0.114 nan 4.420 nan 0.000 0.216 441 P C 1.477 178.745 177.300 -0.053 0.000 1.153 441 P CA 0.905 63.976 63.100 -0.049 0.000 0.844 441 P CB 0.063 31.750 31.700 -0.020 0.000 0.787 442 V N -0.079 119.801 119.914 -0.058 0.000 2.323 442 V HA -0.179 3.939 4.120 -0.003 0.000 0.244 442 V C 2.449 178.495 176.094 -0.080 0.000 1.041 442 V CA 1.339 63.602 62.300 -0.063 0.000 1.025 442 V CB -1.120 30.663 31.823 -0.066 0.000 0.656 442 V HN 0.089 nan 8.190 nan 0.000 0.451 443 L N 0.148 121.322 121.223 -0.082 0.000 1.994 443 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 443 L C 2.607 179.376 176.870 -0.168 0.000 1.071 443 L CA 2.234 57.048 54.840 -0.042 0.000 0.745 443 L CB -0.658 41.412 42.059 0.018 0.000 0.892 443 L HN 0.382 nan 8.230 nan 0.000 0.431 444 A N -0.342 122.191 122.820 -0.480 0.000 1.933 444 A HA -0.302 4.016 4.320 -0.003 0.000 0.218 444 A C 2.131 179.339 177.584 -0.625 0.000 1.175 444 A CA 1.970 53.464 52.037 -0.905 0.000 0.628 444 A CB -0.566 17.682 19.000 -1.253 0.000 0.814 444 A HN 0.630 nan 8.150 nan 0.000 0.444 445 E N -1.233 118.769 120.200 -0.330 0.000 2.072 445 E HA -0.266 4.082 4.350 -0.003 0.000 0.191 445 E C 1.929 178.444 176.600 -0.142 0.000 0.985 445 E CA 1.339 57.597 56.400 -0.237 0.000 0.801 445 E CB -0.282 29.428 29.700 0.016 0.000 0.750 445 E HN 0.739 nan 8.360 nan 0.000 0.452 446 H N 0.684 119.648 119.070 -0.177 0.000 2.319 446 H HA -0.084 4.469 4.556 -0.005 0.000 0.299 446 H C 1.914 177.189 175.328 -0.089 0.000 1.092 446 H CA 1.980 57.952 56.048 -0.128 0.000 1.302 446 H CB -0.297 29.372 29.762 -0.155 0.000 1.373 446 H HN 0.191 nan 8.280 nan 0.000 0.497 447 L N -0.714 120.394 121.223 -0.192 0.000 2.046 447 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 447 L C 2.583 179.361 176.870 -0.154 0.000 1.077 447 L CA 1.090 55.828 54.840 -0.170 0.000 0.747 447 L CB -0.542 41.540 42.059 0.038 0.000 0.896 447 L HN 0.198 nan 8.230 nan 0.000 0.432 448 V N -0.101 119.673 119.914 -0.234 0.000 2.358 448 V HA -0.235 3.883 4.120 -0.003 0.000 0.246 448 V C 2.635 178.653 176.094 -0.126 0.000 1.047 448 V CA 1.585 63.740 62.300 -0.242 0.000 1.035 448 V CB -0.562 30.924 31.823 -0.562 0.000 0.658 448 V HN 0.400 nan 8.190 nan 0.000 0.452 449 R N -0.221 120.218 120.500 -0.103 0.000 2.092 449 R HA -0.115 4.223 4.340 -0.003 0.000 0.231 449 R C 2.427 178.730 176.300 0.005 0.000 1.119 449 R CA 1.171 57.274 56.100 0.005 0.000 0.970 449 R CB -0.211 30.121 30.300 0.054 0.000 0.864 449 R HN 0.485 nan 8.270 nan 0.000 0.440 450 K N 0.116 120.459 120.400 -0.096 0.000 2.057 450 K HA -0.060 4.258 4.320 -0.003 0.000 0.206 450 K C 2.135 178.711 176.600 -0.039 0.000 1.050 450 K CA 1.274 57.495 56.287 -0.111 0.000 0.935 450 K CB -0.110 32.248 32.500 -0.237 0.000 0.715 450 K HN 0.116 nan 8.250 nan 0.000 0.439 451 A N 1.583 124.391 122.820 -0.020 0.000 1.933 451 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 451 A C 2.360 179.993 177.584 0.082 0.000 1.175 451 A CA 1.894 53.957 52.037 0.042 0.000 0.628 451 A CB -0.575 18.442 19.000 0.028 0.000 0.814 451 A HN 0.342 nan 8.150 nan 0.000 0.444 452 A N -0.236 122.619 122.820 0.060 0.000 1.930 452 A HA 0.203 4.521 4.320 -0.003 0.000 0.217 452 A C 2.474 180.124 177.584 0.110 0.000 1.175 452 A CA 1.923 54.035 52.037 0.126 0.000 0.627 452 A CB -0.909 18.169 19.000 0.130 0.000 0.815 452 A HN 0.987 nan 8.150 nan 0.000 0.443 453 A N 0.146 122.954 122.820 -0.019 0.000 1.858 453 A HA -0.092 4.226 4.320 -0.003 0.000 0.216 453 A C 2.093 179.555 177.584 -0.204 0.000 1.190 453 A CA 1.564 53.391 52.037 -0.350 0.000 0.617 453 A CB -0.662 18.163 19.000 -0.293 0.000 0.827 453 A HN 0.467 nan 8.150 nan 0.000 0.443 454 I N -1.636 118.917 120.570 -0.028 0.000 2.163 454 I HA -0.313 3.855 4.170 -0.003 0.000 0.243 454 I C 2.512 178.686 176.117 0.096 0.000 1.085 454 I CA 1.633 62.972 61.300 0.066 0.000 1.347 454 I CB -0.349 37.749 38.000 0.163 0.000 1.044 454 I HN 0.705 nan 8.210 nan 0.000 0.408 455 W N 1.953 123.225 121.300 -0.046 0.000 2.338 455 W HA -0.228 4.428 4.660 -0.008 0.000 0.304 455 W C 2.285 178.760 176.519 -0.073 0.000 1.212 455 W CA 1.594 58.915 57.345 -0.040 0.000 1.264 455 W CB -0.005 29.451 29.460 -0.007 0.000 1.142 455 W HN 0.165 nan 8.180 nan 0.000 0.512 456 E N 0.494 120.695 120.200 0.002 0.000 2.076 456 E HA -0.121 4.227 4.350 -0.003 0.000 0.190 456 E C 2.224 178.739 176.600 -0.142 0.000 0.979 456 E CA 1.126 57.469 56.400 -0.094 0.000 0.807 456 E CB -0.805 28.887 29.700 -0.013 0.000 0.761 456 E HN 0.417 nan 8.360 nan 0.000 0.454 457 L N 0.997 122.127 121.223 -0.156 0.000 2.395 457 L HA -0.022 4.316 4.340 -0.003 0.000 0.218 457 L C 2.452 179.287 176.870 -0.058 0.000 1.130 457 L CA 0.421 55.237 54.840 -0.038 0.000 0.826 457 L CB -0.250 41.785 42.059 -0.041 0.000 0.941 457 L HN 0.118 nan 8.230 nan 0.000 0.451 458 E N 0.909 120.926 120.200 -0.306 0.000 2.070 458 E HA -0.291 4.057 4.350 -0.003 0.000 0.197 458 E C 2.389 178.687 176.600 -0.505 0.000 1.004 458 E CA 1.246 57.196 56.400 -0.749 0.000 0.805 458 E CB 0.032 29.190 29.700 -0.904 0.000 0.744 458 E HN 0.302 nan 8.360 nan 0.000 0.451 459 R N 0.201 120.514 120.500 -0.312 0.000 2.070 459 R HA -0.080 4.258 4.340 -0.003 0.000 0.233 459 R C -0.640 175.614 176.300 -0.076 0.000 1.137 459 R CA 1.762 57.742 56.100 -0.199 0.000 0.945 459 R CB -1.245 28.947 30.300 -0.180 0.000 0.845 459 R HN 0.302 nan 8.270 nan 0.000 0.430 460 P HA -0.142 nan 4.420 nan 0.000 0.216 460 P C 1.306 178.627 177.300 0.035 0.000 1.150 460 P CA 1.278 64.386 63.100 0.013 0.000 0.837 460 P CB -0.291 31.429 31.700 0.033 0.000 0.786 461 F N -0.201 119.740 119.950 -0.016 0.000 2.113 461 F HA -0.077 4.447 4.527 -0.005 0.000 0.297 461 F C 2.603 178.451 175.800 0.081 0.000 1.103 461 F CA 1.222 59.269 58.000 0.079 0.000 1.248 461 F CB -1.241 37.900 39.000 0.235 0.000 0.999 461 F HN -0.258 nan 8.300 nan 0.000 0.475 462 L N -0.517 120.828 121.223 0.203 0.000 2.083 462 L HA -0.237 4.101 4.340 -0.003 0.000 0.209 462 L C 2.053 178.956 176.870 0.055 0.000 1.083 462 L CA 1.164 56.079 54.840 0.125 0.000 0.752 462 L CB -0.627 41.432 42.059 0.000 0.000 0.899 462 L HN 0.069 nan 8.230 nan 0.000 0.433 463 D N -0.227 120.181 120.400 0.014 0.000 2.097 463 D HA -0.221 4.417 4.640 -0.003 0.000 0.195 463 D C 2.069 178.359 176.300 -0.017 0.000 0.989 463 D CA 1.190 55.183 54.000 -0.012 0.000 0.827 463 D CB 0.046 40.829 40.800 -0.029 0.000 0.966 463 D HN 0.335 nan 8.370 nan 0.000 0.456 464 E N 0.059 120.239 120.200 -0.032 0.000 2.072 464 E HA -0.105 4.243 4.350 -0.003 0.000 0.191 464 E C 2.372 178.956 176.600 -0.025 0.000 0.985 464 E CA 0.312 56.679 56.400 -0.056 0.000 0.801 464 E CB -0.055 29.570 29.700 -0.125 0.000 0.750 464 E HN 0.186 nan 8.360 nan 0.000 0.452 465 L N 0.506 121.742 121.223 0.021 0.000 2.043 465 L HA -0.231 4.107 4.340 -0.003 0.000 0.212 465 L C 2.831 179.709 176.870 0.015 0.000 1.075 465 L CA 1.604 56.468 54.840 0.039 0.000 0.752 465 L CB -0.373 41.749 42.059 0.106 0.000 0.891 465 L HN 0.116 nan 8.230 nan 0.000 0.432 466 R N 0.115 120.623 120.500 0.014 0.000 2.075 466 R HA -0.135 4.203 4.340 -0.003 0.000 0.232 466 R C 2.428 178.714 176.300 -0.022 0.000 1.126 466 R CA 1.247 57.347 56.100 -0.000 0.000 0.963 466 R CB -0.121 30.180 30.300 0.001 0.000 0.858 466 R HN 0.193 nan 8.270 nan 0.000 0.435 467 R N -0.031 120.453 120.500 -0.027 0.000 2.096 467 R HA -0.047 4.291 4.340 -0.003 0.000 0.235 467 R C 1.293 177.561 176.300 -0.054 0.000 1.127 467 R CA 1.516 57.595 56.100 -0.036 0.000 0.968 467 R CB -0.254 30.026 30.300 -0.035 0.000 0.861 467 R HN 0.289 nan 8.270 nan 0.000 0.440 468 N N 0.907 119.567 118.700 -0.066 0.000 2.521 468 N HA -0.056 4.682 4.740 -0.003 0.000 0.188 468 N C -0.495 174.942 175.510 -0.122 0.000 1.146 468 N CA 0.439 53.428 53.050 -0.103 0.000 0.893 468 N CB 0.132 38.554 38.487 -0.109 0.000 0.975 468 N HN 0.196 nan 8.380 nan 0.000 0.451 469 E N -0.702 119.437 120.200 -0.101 0.000 2.513 469 E HA -0.275 4.073 4.350 -0.003 0.000 0.257 469 E C -0.216 176.354 176.600 -0.051 0.000 1.098 469 E CA 0.298 56.618 56.400 -0.134 0.000 0.752 469 E CB -1.579 27.913 29.700 -0.346 0.000 1.324 469 E HN 0.552 nan 8.360 nan 0.000 0.403 470 Q N -0.472 119.329 119.800 0.003 0.000 2.171 470 Q HA -0.011 4.327 4.340 -0.003 0.000 0.218 470 Q C 1.306 177.345 176.000 0.065 0.000 0.822 470 Q CA 0.239 56.075 55.803 0.055 0.000 0.987 470 Q CB 0.496 29.251 28.738 0.028 0.000 1.144 470 Q HN 0.353 nan 8.270 nan 0.000 0.494 471 D N 1.037 121.472 120.400 0.058 0.000 2.117 471 D HA -0.211 4.427 4.640 -0.003 0.000 0.197 471 D C 1.527 177.866 176.300 0.064 0.000 0.987 471 D CA 1.048 55.088 54.000 0.066 0.000 0.829 471 D CB -0.106 40.725 40.800 0.052 0.000 0.961 471 D HN 0.143 nan 8.370 nan 0.000 0.460 472 R N -0.359 120.179 120.500 0.063 0.000 2.115 472 R HA 0.055 4.393 4.340 -0.003 0.000 0.226 472 R C 2.400 178.726 176.300 0.044 0.000 1.100 472 R CA 0.244 56.374 56.100 0.050 0.000 0.980 472 R CB -0.322 30.009 30.300 0.052 0.000 0.875 472 R HN 0.131 nan 8.270 nan 0.000 0.445 473 L N 0.946 122.204 121.223 0.058 0.000 2.079 473 L HA -0.144 4.194 4.340 -0.003 0.000 0.210 473 L C 1.895 178.786 176.870 0.034 0.000 1.081 473 L CA 1.561 56.425 54.840 0.041 0.000 0.752 473 L CB -0.353 41.739 42.059 0.055 0.000 0.896 473 L HN 0.157 nan 8.230 nan 0.000 0.433 474 L N -1.834 119.415 121.223 0.043 0.000 2.068 474 L HA -0.031 4.307 4.340 -0.003 0.000 0.204 474 L C 2.190 179.070 176.870 0.016 0.000 1.076 474 L CA 1.523 56.381 54.840 0.030 0.000 0.753 474 L CB -0.431 41.657 42.059 0.049 0.000 0.910 474 L HN 0.027 nan 8.230 nan 0.000 0.439 475 V N -0.268 119.665 119.914 0.031 0.000 2.591 475 V HA -0.136 3.982 4.120 -0.003 0.000 0.249 475 V C 2.116 178.215 176.094 0.008 0.000 1.053 475 V CA 1.870 64.184 62.300 0.024 0.000 1.068 475 V CB -0.495 31.351 31.823 0.038 0.000 0.689 475 V HN 0.506 nan 8.190 nan 0.000 0.462 476 E N -1.092 119.113 120.200 0.009 0.000 2.460 476 E HA 0.119 4.467 4.350 -0.003 0.000 0.200 476 E C 1.532 178.127 176.600 -0.007 0.000 1.011 476 E CA 0.120 56.519 56.400 -0.001 0.000 0.912 476 E CB 0.656 30.357 29.700 0.002 0.000 0.953 476 E HN 0.418 nan 8.360 nan 0.000 0.494 477 L N 0.385 121.605 121.223 -0.004 0.000 2.783 477 L HA 0.101 4.439 4.340 -0.003 0.000 0.174 477 L C 1.840 178.704 176.870 -0.010 0.000 1.235 477 L CA 0.590 55.425 54.840 -0.008 0.000 0.862 477 L CB 0.211 42.267 42.059 -0.005 0.000 1.249 477 L HN -0.203 nan 8.230 nan 0.000 0.518 478 E N 0.031 120.230 120.200 -0.002 0.000 2.077 478 E HA -0.255 4.093 4.350 -0.003 0.000 0.193 478 E C 2.008 178.585 176.600 -0.037 0.000 0.989 478 E CA 1.475 57.870 56.400 -0.008 0.000 0.800 478 E CB -0.198 29.512 29.700 0.017 0.000 0.746 478 E HN 0.614 nan 8.360 nan 0.000 0.452 479 Q N -0.230 119.543 119.800 -0.044 0.000 2.016 479 Q HA -0.084 4.254 4.340 -0.003 0.000 0.200 479 Q C -0.547 175.422 176.000 -0.052 0.000 0.978 479 Q CA 1.318 57.083 55.803 -0.063 0.000 0.833 479 Q CB -0.818 27.882 28.738 -0.063 0.000 0.895 479 Q HN 0.226 nan 8.270 nan 0.000 0.427 480 P HA -0.164 nan 4.420 nan 0.000 0.218 480 P C 1.215 178.493 177.300 -0.036 0.000 1.149 480 P CA 0.898 63.976 63.100 -0.036 0.000 0.817 480 P CB 0.012 31.695 31.700 -0.028 0.000 0.785 481 L N -0.755 120.447 121.223 -0.035 0.000 2.141 481 L HA -0.083 4.255 4.340 -0.003 0.000 0.209 481 L C 2.408 179.255 176.870 -0.038 0.000 1.094 481 L CA 1.771 56.588 54.840 -0.037 0.000 0.763 481 L CB -1.426 40.611 42.059 -0.037 0.000 0.908 481 L HN -0.107 nan 8.230 nan 0.000 0.437 482 S N -1.134 114.540 115.700 -0.044 0.000 2.359 482 S HA -0.218 4.250 4.470 -0.003 0.000 0.224 482 S C 2.085 176.667 174.600 -0.030 0.000 1.035 482 S CA 1.793 59.967 58.200 -0.044 0.000 1.018 482 S CB -0.370 62.784 63.200 -0.076 0.000 0.876 482 S HN 0.695 nan 8.310 nan 0.000 0.448 483 S N 1.182 116.858 115.700 -0.040 0.000 2.382 483 S HA 0.021 4.489 4.470 -0.003 0.000 0.228 483 S C 1.749 176.342 174.600 -0.011 0.000 1.027 483 S CA 1.336 59.514 58.200 -0.036 0.000 0.991 483 S CB -0.413 62.758 63.200 -0.049 0.000 0.823 483 S HN 0.532 nan 8.310 nan 0.000 0.469 484 I N 1.367 121.932 120.570 -0.010 0.000 2.252 484 I HA -0.140 4.028 4.170 -0.003 0.000 0.245 484 I C 2.015 178.153 176.117 0.034 0.000 1.102 484 I CA 1.018 62.320 61.300 0.003 0.000 1.385 484 I CB -0.374 37.617 38.000 -0.016 0.000 1.064 484 I HN 0.221 nan 8.210 nan 0.000 0.414 485 L N 0.509 121.753 121.223 0.034 0.000 2.083 485 L HA -0.184 4.154 4.340 -0.003 0.000 0.209 485 L C 2.852 179.852 176.870 0.216 0.000 1.083 485 L CA 1.175 56.084 54.840 0.115 0.000 0.752 485 L CB -0.754 41.371 42.059 0.111 0.000 0.899 485 L HN 0.242 nan 8.230 nan 0.000 0.433 486 A N 0.042 122.946 122.820 0.141 0.000 1.902 486 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 486 A C 2.183 179.885 177.584 0.197 0.000 1.181 486 A CA 1.668 53.798 52.037 0.155 0.000 0.623 486 A CB -0.402 18.616 19.000 0.029 0.000 0.818 486 A HN 0.436 nan 8.150 nan 0.000 0.443 487 E N -0.708 119.570 120.200 0.130 0.000 2.077 487 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 487 E C 2.119 178.821 176.600 0.170 0.000 0.989 487 E CA 1.519 57.999 56.400 0.133 0.000 0.800 487 E CB -0.269 29.466 29.700 0.058 0.000 0.746 487 E HN 0.672 nan 8.360 nan 0.000 0.452 488 M N 0.497 120.206 119.600 0.182 0.000 2.086 488 M HA -0.203 4.275 4.480 -0.003 0.000 0.261 488 M C 2.100 178.562 176.300 0.269 0.000 1.067 488 M CA 1.626 57.053 55.300 0.212 0.000 1.116 488 M CB -0.266 32.493 32.600 0.266 0.000 1.348 488 M HN 0.054 nan 8.290 nan 0.000 0.407 489 E N -0.130 120.303 120.200 0.388 0.000 2.051 489 E HA -0.208 4.140 4.350 -0.003 0.000 0.192 489 E C 1.848 178.775 176.600 0.546 0.000 0.991 489 E CA 1.312 57.992 56.400 0.467 0.000 0.799 489 E CB -0.342 29.741 29.700 0.639 0.000 0.748 489 E HN 0.378 nan 8.360 nan 0.000 0.449 490 F N 1.788 121.941 119.950 0.338 0.000 2.102 490 F HA -0.174 4.351 4.527 -0.003 0.000 0.298 490 F C 2.257 178.089 175.800 0.052 0.000 1.105 490 F CA 1.378 59.453 58.000 0.125 0.000 1.239 490 F CB -0.565 38.383 39.000 -0.086 0.000 0.991 490 F HN -0.052 nan 8.300 nan 0.000 0.474 491 A N 0.172 122.935 122.820 -0.095 0.000 1.908 491 A HA 0.243 4.561 4.320 -0.003 0.000 0.218 491 A C 1.719 179.177 177.584 -0.209 0.000 1.181 491 A CA 1.508 53.396 52.037 -0.248 0.000 0.627 491 A CB -1.579 17.290 19.000 -0.219 0.000 0.818 491 A HN 1.121 nan 8.150 nan 0.000 0.445 492 G N -2.747 105.959 108.800 -0.157 0.000 2.855 492 G HA2 0.036 3.994 3.960 -0.003 0.000 0.352 492 G HA3 0.036 3.994 3.960 -0.003 0.000 0.352 492 G C -0.519 174.245 174.900 -0.226 0.000 1.415 492 G CA -0.335 44.504 45.100 -0.434 0.000 0.871 492 G HN 1.200 nan 8.290 nan 0.000 0.543 493 V N 0.647 120.434 119.914 -0.212 0.000 2.531 493 V HA 0.596 4.714 4.120 -0.003 0.000 0.301 493 V C 0.361 176.413 176.094 -0.070 0.000 1.034 493 V CA -0.769 61.501 62.300 -0.051 0.000 0.865 493 V CB 1.735 33.613 31.823 0.091 0.000 0.995 493 V HN 1.040 nan 8.190 nan 0.000 0.424 494 K N 3.875 124.245 120.400 -0.050 0.000 2.350 494 K HA 0.435 4.753 4.320 -0.003 0.000 0.279 494 K C -0.946 175.598 176.600 -0.093 0.000 1.027 494 K CA 0.201 56.444 56.287 -0.074 0.000 0.969 494 K CB 0.960 33.424 32.500 -0.059 0.000 0.954 494 K HN 0.429 nan 8.250 nan 0.000 0.474 495 V N 4.157 123.981 119.914 -0.150 0.000 2.540 495 V HA 0.178 4.296 4.120 -0.003 0.000 0.302 495 V C -0.643 175.356 176.094 -0.159 0.000 1.035 495 V CA -0.968 61.183 62.300 -0.248 0.000 0.873 495 V CB 1.645 33.286 31.823 -0.303 0.000 0.992 495 V HN 0.818 nan 8.190 nan 0.000 0.428 496 D N 3.421 123.733 120.400 -0.148 0.000 2.483 496 D HA 0.070 4.708 4.640 -0.003 0.000 0.220 496 D C 1.515 177.758 176.300 -0.095 0.000 1.173 496 D CA 0.209 54.156 54.000 -0.089 0.000 0.964 496 D CB 1.150 41.916 40.800 -0.055 0.000 1.046 496 D HN 0.738 nan 8.370 nan 0.000 0.517 497 T N 0.734 115.236 114.554 -0.086 0.000 2.962 497 T HA -0.149 4.200 4.350 -0.003 0.000 0.270 497 T C 1.710 176.379 174.700 -0.052 0.000 1.088 497 T CA 0.698 62.754 62.100 -0.073 0.000 1.127 497 T CB 0.141 68.973 68.868 -0.060 0.000 0.883 497 T HN 0.050 nan 8.240 nan 0.000 0.493 498 K N 1.191 121.565 120.400 -0.044 0.000 2.057 498 K HA 0.164 4.482 4.320 -0.003 0.000 0.206 498 K C 2.484 179.063 176.600 -0.035 0.000 1.050 498 K CA 1.002 57.269 56.287 -0.033 0.000 0.935 498 K CB -0.350 32.134 32.500 -0.027 0.000 0.715 498 K HN 0.328 nan 8.250 nan 0.000 0.439 499 R N 0.190 120.666 120.500 -0.040 0.000 2.073 499 R HA -0.055 4.283 4.340 -0.003 0.000 0.234 499 R C 1.908 178.183 176.300 -0.041 0.000 1.134 499 R CA 1.175 57.251 56.100 -0.040 0.000 0.952 499 R CB -0.777 29.498 30.300 -0.042 0.000 0.850 499 R HN 0.093 nan 8.270 nan 0.000 0.433 500 L N 1.229 122.423 121.223 -0.049 0.000 2.042 500 L HA -0.123 4.215 4.340 -0.003 0.000 0.210 500 L C 1.818 178.670 176.870 -0.029 0.000 1.076 500 L CA 1.958 56.773 54.840 -0.041 0.000 0.749 500 L CB -0.602 41.421 42.059 -0.059 0.000 0.893 500 L HN 0.320 nan 8.230 nan 0.000 0.432 501 E N -1.494 118.687 120.200 -0.031 0.000 2.204 501 E HA -0.222 4.126 4.350 -0.003 0.000 0.194 501 E C 2.123 178.710 176.600 -0.022 0.000 0.989 501 E CA 0.889 57.274 56.400 -0.024 0.000 0.824 501 E CB -0.003 29.682 29.700 -0.024 0.000 0.756 501 E HN 0.611 nan 8.360 nan 0.000 0.477 502 Q N -0.072 119.713 119.800 -0.025 0.000 2.049 502 Q HA -0.093 4.245 4.340 -0.003 0.000 0.198 502 Q C 2.210 178.195 176.000 -0.024 0.000 0.971 502 Q CA 1.261 57.050 55.803 -0.024 0.000 0.833 502 Q CB -0.055 28.667 28.738 -0.026 0.000 0.896 502 Q HN 0.321 nan 8.270 nan 0.000 0.434 503 M N 0.083 119.667 119.600 -0.027 0.000 2.080 503 M HA -0.114 4.364 4.480 -0.003 0.000 0.260 503 M C 2.320 178.608 176.300 -0.020 0.000 1.068 503 M CA 1.698 56.983 55.300 -0.025 0.000 1.109 503 M CB -0.888 31.698 32.600 -0.024 0.000 1.342 503 M HN 0.375 nan 8.290 nan 0.000 0.405 504 G N 0.460 109.250 108.800 -0.017 0.000 2.462 504 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.220 504 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.220 504 G C 1.762 176.650 174.900 -0.021 0.000 1.121 504 G CA 0.724 45.813 45.100 -0.017 0.000 0.758 504 G HN 0.338 nan 8.290 nan 0.000 0.559 505 K N 0.268 120.656 120.400 -0.019 0.000 2.025 505 K HA -0.048 4.270 4.320 -0.003 0.000 0.207 505 K C 2.462 179.052 176.600 -0.017 0.000 1.049 505 K CA 1.361 57.638 56.287 -0.017 0.000 0.933 505 K CB -0.113 32.378 32.500 -0.015 0.000 0.714 505 K HN 0.379 nan 8.250 nan 0.000 0.438 506 E N 0.635 120.824 120.200 -0.018 0.000 2.047 506 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 506 E C 1.921 178.509 176.600 -0.020 0.000 0.987 506 E CA 0.689 57.079 56.400 -0.016 0.000 0.799 506 E CB -0.095 29.595 29.700 -0.016 0.000 0.752 506 E HN 0.034 nan 8.360 nan 0.000 0.449 507 L N 0.835 122.041 121.223 -0.028 0.000 2.129 507 L HA -0.208 4.130 4.340 -0.003 0.000 0.212 507 L C 2.102 178.940 176.870 -0.054 0.000 1.087 507 L CA 1.916 56.729 54.840 -0.045 0.000 0.757 507 L CB -0.573 41.458 42.059 -0.047 0.000 0.896 507 L HN 0.105 nan 8.230 nan 0.000 0.434 508 A N -1.355 121.442 122.820 -0.038 0.000 1.968 508 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 508 A C 2.241 179.813 177.584 -0.021 0.000 1.169 508 A CA 1.467 53.484 52.037 -0.033 0.000 0.638 508 A CB -0.463 18.523 19.000 -0.022 0.000 0.812 508 A HN 0.545 nan 8.150 nan 0.000 0.446 509 E N 0.036 120.227 120.200 -0.015 0.000 2.015 509 E HA -0.208 4.140 4.350 -0.003 0.000 0.191 509 E C 2.156 178.755 176.600 -0.002 0.000 0.991 509 E CA 1.527 57.925 56.400 -0.005 0.000 0.802 509 E CB -0.262 29.436 29.700 -0.002 0.000 0.759 509 E HN 0.700 nan 8.360 nan 0.000 0.447 510 Q N -0.102 119.693 119.800 -0.008 0.000 2.045 510 Q HA -0.210 4.128 4.340 -0.003 0.000 0.206 510 Q C 2.231 178.220 176.000 -0.018 0.000 0.991 510 Q CA 1.365 57.168 55.803 0.000 0.000 0.851 510 Q CB -0.304 28.430 28.738 -0.007 0.000 0.911 510 Q HN 0.269 nan 8.270 nan 0.000 0.418 511 L N 0.678 121.863 121.223 -0.063 0.000 1.997 511 L HA -0.163 4.175 4.340 -0.003 0.000 0.216 511 L C 2.346 179.232 176.870 0.027 0.000 1.074 511 L CA 2.429 57.220 54.840 -0.081 0.000 0.763 511 L CB -1.535 40.443 42.059 -0.135 0.000 0.890 511 L HN 0.336 nan 8.230 nan 0.000 0.434 512 G N -2.718 106.093 108.800 0.018 0.000 2.450 512 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.220 512 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.220 512 G C 1.510 176.422 174.900 0.019 0.000 1.130 512 G CA 1.272 46.391 45.100 0.032 0.000 0.760 512 G HN 0.436 nan 8.290 nan 0.000 0.557 513 T N 0.337 114.903 114.554 0.020 0.000 2.809 513 T HA -0.038 4.310 4.350 -0.003 0.000 0.260 513 T C 2.565 177.273 174.700 0.014 0.000 1.039 513 T CA 1.026 63.138 62.100 0.020 0.000 1.141 513 T CB -0.124 68.762 68.868 0.030 0.000 0.869 513 T HN 0.061 nan 8.240 nan 0.000 0.437 514 V N 1.906 121.846 119.914 0.042 0.000 2.427 514 V HA -0.133 3.985 4.120 -0.003 0.000 0.248 514 V C 2.557 178.615 176.094 -0.060 0.000 1.051 514 V CA 1.901 64.235 62.300 0.057 0.000 1.048 514 V CB -0.570 31.340 31.823 0.145 0.000 0.666 514 V HN 0.631 nan 8.190 nan 0.000 0.456 515 E N -0.254 119.896 120.200 -0.082 0.000 2.072 515 E HA -0.300 4.048 4.350 -0.003 0.000 0.191 515 E C 2.198 178.375 176.600 -0.704 0.000 0.985 515 E CA 1.357 57.489 56.400 -0.446 0.000 0.801 515 E CB -0.160 29.410 29.700 -0.216 0.000 0.750 515 E HN 0.448 nan 8.360 nan 0.000 0.452 516 Q N 0.776 120.399 119.800 -0.296 0.000 2.046 516 Q HA -0.124 4.214 4.340 -0.003 0.000 0.200 516 Q C 2.129 178.061 176.000 -0.114 0.000 0.975 516 Q CA 1.751 57.474 55.803 -0.132 0.000 0.836 516 Q CB -0.422 28.325 28.738 0.015 0.000 0.896 516 Q HN 0.165 nan 8.270 nan 0.000 0.428 517 R N 0.386 120.831 120.500 -0.092 0.000 2.096 517 R HA -0.086 4.252 4.340 -0.003 0.000 0.240 517 R C 2.069 178.337 176.300 -0.053 0.000 1.139 517 R CA 1.545 57.623 56.100 -0.037 0.000 0.952 517 R CB -0.830 29.463 30.300 -0.013 0.000 0.854 517 R HN 0.360 nan 8.270 nan 0.000 0.436 518 I N -0.295 120.170 120.570 -0.174 0.000 2.361 518 I HA -0.288 3.880 4.170 -0.003 0.000 0.251 518 I C 1.414 177.536 176.117 0.009 0.000 1.133 518 I CA 1.055 62.265 61.300 -0.151 0.000 1.413 518 I CB -0.220 37.568 38.000 -0.355 0.000 1.073 518 I HN 0.204 nan 8.210 nan 0.000 0.424 519 Y N 0.535 120.854 120.300 0.032 0.000 2.373 519 Y HA -0.139 4.409 4.550 -0.003 0.000 0.293 519 Y C 2.450 178.396 175.900 0.076 0.000 1.129 519 Y CA 0.546 58.696 58.100 0.083 0.000 1.226 519 Y CB -0.755 37.717 38.460 0.020 0.000 1.000 519 Y HN 0.223 nan 8.280 nan 0.000 0.549 520 E N 0.098 120.406 120.200 0.179 0.000 2.006 520 E HA -0.146 4.202 4.350 -0.003 0.000 0.192 520 E C 2.124 178.790 176.600 0.111 0.000 0.993 520 E CA 0.957 57.430 56.400 0.121 0.000 0.808 520 E CB -0.301 29.448 29.700 0.081 0.000 0.764 520 E HN 0.284 nan 8.360 nan 0.000 0.449 521 L N 0.248 121.535 121.223 0.105 0.000 2.189 521 L HA -0.199 4.139 4.340 -0.003 0.000 0.214 521 L C 2.355 179.274 176.870 0.082 0.000 1.097 521 L CA 1.040 55.956 54.840 0.126 0.000 0.764 521 L CB -0.527 41.612 42.059 0.134 0.000 0.900 521 L HN 0.202 nan 8.230 nan 0.000 0.436 522 A N -0.824 122.042 122.820 0.076 0.000 1.984 522 A HA 0.282 4.600 4.320 -0.003 0.000 0.214 522 A C 1.910 179.498 177.584 0.006 0.000 1.173 522 A CA 1.014 53.044 52.037 -0.012 0.000 0.673 522 A CB -0.083 18.948 19.000 0.053 0.000 0.830 522 A HN 0.482 nan 8.150 nan 0.000 0.453 523 G N -1.240 107.603 108.800 0.073 0.000 2.175 523 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.244 523 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.244 523 G C -0.033 174.897 174.900 0.051 0.000 0.982 523 G CA 0.731 45.862 45.100 0.051 0.000 0.641 523 G HN 1.530 nan 8.290 nan 0.000 0.527 524 Q N -1.300 118.557 119.800 0.095 0.000 2.702 524 Q HA 0.626 4.964 4.340 -0.003 0.000 0.289 524 Q C -1.314 174.780 176.000 0.157 0.000 0.923 524 Q CA -1.063 54.783 55.803 0.071 0.000 0.787 524 Q CB 0.845 29.598 28.738 0.024 0.000 1.476 524 Q HN 0.245 nan 8.270 nan 0.000 0.402 525 E N 0.988 121.133 120.200 -0.090 0.000 2.301 525 E HA 0.583 4.931 4.350 -0.003 0.000 0.275 525 E C -0.904 175.697 176.600 0.002 0.000 1.030 525 E CA -0.337 55.763 56.400 -0.500 0.000 0.852 525 E CB 0.827 29.995 29.700 -0.886 0.000 1.060 525 E HN 0.449 nan 8.360 nan 0.000 0.401 526 F N -0.519 119.336 119.950 -0.157 0.000 2.779 526 F HA 0.365 4.890 4.527 -0.003 0.000 0.316 526 F C -0.848 174.988 175.800 0.061 0.000 1.164 526 F CA -1.619 56.366 58.000 -0.025 0.000 0.924 526 F CB 0.605 39.608 39.000 0.005 0.000 1.348 526 F HN 0.111 nan 8.300 nan 0.000 0.467 527 N N 1.620 120.341 118.700 0.035 0.000 2.482 527 N HA 0.283 5.021 4.740 -0.003 0.000 0.242 527 N C 0.685 176.149 175.510 -0.077 0.000 1.100 527 N CA -0.211 52.813 53.050 -0.044 0.000 0.946 527 N CB 0.035 38.549 38.487 0.044 0.000 1.227 527 N HN 0.746 nan 8.380 nan 0.000 0.508 528 I N 1.380 121.748 120.570 -0.338 0.000 2.657 528 I HA -0.215 3.953 4.170 -0.003 0.000 0.261 528 I C 1.093 177.212 176.117 0.004 0.000 1.212 528 I CA 0.607 61.739 61.300 -0.280 0.000 1.453 528 I CB -0.115 37.484 38.000 -0.668 0.000 1.092 528 I HN 0.377 nan 8.210 nan 0.000 0.452 529 N N 0.092 118.825 118.700 0.055 0.000 2.412 529 N HA -0.014 4.724 4.740 -0.003 0.000 0.184 529 N C 0.720 176.285 175.510 0.092 0.000 1.101 529 N CA 0.365 53.477 53.050 0.104 0.000 0.881 529 N CB 0.231 38.778 38.487 0.100 0.000 0.969 529 N HN 0.111 nan 8.380 nan 0.000 0.459 530 S N 1.691 117.449 115.700 0.097 0.000 2.466 530 S HA 0.324 4.792 4.470 -0.003 0.000 0.313 530 S C -1.826 172.854 174.600 0.133 0.000 1.078 530 S CA -1.648 56.615 58.200 0.106 0.000 1.115 530 S CB 1.039 64.303 63.200 0.107 0.000 1.006 530 S HN -0.112 nan 8.310 nan 0.000 0.487 531 P HA -0.113 nan 4.420 nan 0.000 0.222 531 P C 1.440 178.839 177.300 0.166 0.000 1.142 531 P CA 0.710 63.897 63.100 0.145 0.000 0.788 531 P CB 0.220 31.997 31.700 0.127 0.000 0.767 532 K N 0.166 120.650 120.400 0.140 0.000 1.980 532 K HA -0.097 4.221 4.320 -0.003 0.000 0.208 532 K C 2.033 178.728 176.600 0.158 0.000 1.043 532 K CA 1.539 57.909 56.287 0.138 0.000 0.938 532 K CB -0.616 31.941 32.500 0.096 0.000 0.724 532 K HN 0.239 nan 8.250 nan 0.000 0.438 533 Q N 0.631 120.523 119.800 0.154 0.000 2.226 533 Q HA -0.090 4.248 4.340 -0.003 0.000 0.204 533 Q C 2.165 178.264 176.000 0.166 0.000 0.975 533 Q CA 0.673 56.576 55.803 0.168 0.000 0.866 533 Q CB -0.001 28.873 28.738 0.227 0.000 0.915 533 Q HN 0.269 nan 8.270 nan 0.000 0.440 534 L N 0.203 121.550 121.223 0.206 0.000 2.005 534 L HA -0.079 4.259 4.340 -0.003 0.000 0.207 534 L C 2.223 179.103 176.870 0.017 0.000 1.072 534 L CA 1.629 56.565 54.840 0.161 0.000 0.744 534 L CB -0.872 41.298 42.059 0.185 0.000 0.895 534 L HN 0.319 nan 8.230 nan 0.000 0.433 535 G N -1.036 107.864 108.800 0.166 0.000 2.462 535 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.220 535 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.220 535 G C 1.533 176.530 174.900 0.161 0.000 1.121 535 G CA 0.940 46.232 45.100 0.320 0.000 0.758 535 G HN 0.320 nan 8.290 nan 0.000 0.559 536 V N 0.910 120.911 119.914 0.146 0.000 2.535 536 V HA 0.011 4.129 4.120 -0.003 0.000 0.246 536 V C 2.672 178.679 176.094 -0.145 0.000 1.045 536 V CA 0.683 63.035 62.300 0.087 0.000 1.058 536 V CB -0.115 31.770 31.823 0.104 0.000 0.689 536 V HN 0.283 nan 8.190 nan 0.000 0.461 537 I N -0.354 120.044 120.570 -0.288 0.000 2.315 537 I HA -0.173 3.996 4.170 -0.003 0.000 0.248 537 I C 2.220 178.054 176.117 -0.471 0.000 1.117 537 I CA 1.699 62.721 61.300 -0.464 0.000 1.404 537 I CB -0.439 37.024 38.000 -0.895 0.000 1.071 537 I HN 0.292 nan 8.210 nan 0.000 0.419 538 L N -0.637 120.250 121.223 -0.561 0.000 2.034 538 L HA -0.130 4.208 4.340 -0.003 0.000 0.203 538 L C 2.236 178.639 176.870 -0.778 0.000 1.074 538 L CA 1.330 55.705 54.840 -0.775 0.000 0.748 538 L CB -0.610 40.756 42.059 -1.155 0.000 0.905 538 L HN 0.078 nan 8.230 nan 0.000 0.439 539 F N -0.464 119.231 119.950 -0.425 0.000 2.789 539 F HA 0.055 4.580 4.527 -0.003 0.000 0.300 539 F C 2.042 177.632 175.800 -0.349 0.000 1.132 539 F CA 0.269 57.963 58.000 -0.510 0.000 1.404 539 F CB -0.172 38.209 39.000 -1.031 0.000 1.114 539 F HN 0.095 nan 8.300 nan 0.000 0.584 540 E N -0.358 119.759 120.200 -0.139 0.000 2.419 540 E HA 0.028 4.376 4.350 -0.003 0.000 0.197 540 E C 1.868 178.421 176.600 -0.079 0.000 0.920 540 E CA -0.147 56.224 56.400 -0.049 0.000 1.085 540 E CB 0.077 29.790 29.700 0.020 0.000 1.084 540 E HN 0.043 nan 8.360 nan 0.000 0.490 541 K N 1.046 121.369 120.400 -0.128 0.000 2.057 541 K HA -0.018 4.300 4.320 -0.003 0.000 0.206 541 K C 1.750 178.277 176.600 -0.122 0.000 1.050 541 K CA 0.961 57.172 56.287 -0.127 0.000 0.935 541 K CB 0.177 32.571 32.500 -0.176 0.000 0.715 541 K HN 0.090 nan 8.250 nan 0.000 0.439 542 L N 0.545 121.663 121.223 -0.176 0.000 2.640 542 L HA 0.088 4.426 4.340 -0.003 0.000 0.230 542 L C 0.032 176.853 176.870 -0.082 0.000 1.123 542 L CA -0.069 54.690 54.840 -0.135 0.000 0.900 542 L CB 0.378 42.266 42.059 -0.286 0.000 1.146 542 L HN 0.159 nan 8.230 nan 0.000 0.484 543 Q N 0.282 120.025 119.800 -0.094 0.000 2.480 543 Q HA -0.197 4.141 4.340 -0.003 0.000 0.265 543 Q C 0.071 176.035 176.000 -0.060 0.000 1.072 543 Q CA 0.893 56.664 55.803 -0.053 0.000 1.018 543 Q CB -2.176 26.551 28.738 -0.020 0.000 1.433 543 Q HN 0.504 nan 8.270 nan 0.000 0.513 544 L N 1.109 122.265 121.223 -0.111 0.000 2.483 544 L HA 0.126 4.464 4.340 -0.003 0.000 0.275 544 L C -1.446 175.416 176.870 -0.014 0.000 1.220 544 L CA -1.449 53.313 54.840 -0.130 0.000 0.833 544 L CB -0.334 41.589 42.059 -0.226 0.000 1.102 544 L HN -0.118 nan 8.230 nan 0.000 0.490 545 P HA 0.034 nan 4.420 nan 0.000 0.269 545 P C -0.729 176.564 177.300 -0.012 0.000 1.215 545 P CA -0.213 62.812 63.100 -0.126 0.000 0.780 545 P CB 0.589 32.111 31.700 -0.297 0.000 0.898 546 V N 4.209 124.051 119.914 -0.120 0.000 2.277 546 V HA 0.116 4.234 4.120 -0.003 0.000 0.269 546 V C 1.282 177.283 176.094 -0.155 0.000 1.036 546 V CA 0.114 62.239 62.300 -0.292 0.000 0.821 546 V CB 0.015 31.661 31.823 -0.295 0.000 1.052 546 V HN 0.480 nan 8.190 nan 0.000 0.462 547 L N 2.863 124.019 121.223 -0.111 0.000 2.477 547 L HA 0.353 4.691 4.340 -0.003 0.000 0.220 547 L C 0.979 177.821 176.870 -0.047 0.000 1.106 547 L CA 0.793 55.607 54.840 -0.044 0.000 0.851 547 L CB 0.038 42.103 42.059 0.010 0.000 0.994 547 L HN 0.420 nan 8.230 nan 0.000 0.462 548 K N 0.841 121.185 120.400 -0.092 0.000 2.562 548 K HA 0.322 4.640 4.320 -0.003 0.000 0.267 548 K C -1.379 175.157 176.600 -0.106 0.000 0.938 548 K CA -0.652 55.595 56.287 -0.065 0.000 0.840 548 K CB 2.423 34.916 32.500 -0.012 0.000 1.390 548 K HN -0.182 nan 8.250 nan 0.000 0.428 549 K N 0.755 121.119 120.400 -0.061 0.000 2.313 549 K HA 0.562 4.881 4.320 -0.003 0.000 0.235 549 K C -0.466 176.122 176.600 -0.019 0.000 1.035 549 K CA -0.642 55.614 56.287 -0.052 0.000 0.868 549 K CB 1.722 34.187 32.500 -0.058 0.000 1.232 549 K HN 0.444 nan 8.250 nan 0.000 0.459 550 T N -0.307 114.235 114.554 -0.019 0.000 2.883 550 T HA 0.192 4.540 4.350 -0.003 0.000 0.284 550 T C 0.738 175.425 174.700 -0.021 0.000 1.041 550 T CA -0.518 61.581 62.100 -0.003 0.000 1.007 550 T CB 1.289 70.168 68.868 0.018 0.000 1.220 550 T HN 0.645 nan 8.240 nan 0.000 0.552 551 K N 0.482 120.876 120.400 -0.011 0.000 2.030 551 K HA -0.099 4.219 4.320 -0.003 0.000 0.222 551 K C 0.512 177.091 176.600 -0.035 0.000 1.056 551 K CA 1.795 58.073 56.287 -0.015 0.000 0.957 551 K CB -0.880 31.617 32.500 -0.006 0.000 0.727 551 K HN 0.393 nan 8.250 nan 0.000 0.452 552 T N 0.147 114.674 114.554 -0.046 0.000 2.861 552 T HA 0.588 4.936 4.350 -0.003 0.000 0.287 552 T C 0.026 174.654 174.700 -0.120 0.000 1.003 552 T CA -0.303 61.750 62.100 -0.078 0.000 0.977 552 T CB 1.696 70.528 68.868 -0.061 0.000 0.996 552 T HN 0.775 nan 8.240 nan 0.000 0.448 553 G N 1.842 110.507 108.800 -0.225 0.000 2.615 553 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.218 553 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.218 553 G C -1.335 173.341 174.900 -0.373 0.000 1.339 553 G CA -0.723 44.133 45.100 -0.407 0.000 0.884 553 G HN 0.692 nan 8.290 nan 0.000 0.559 554 Y N -0.090 120.197 120.300 -0.022 0.000 2.432 554 Y HA 0.698 5.246 4.550 -0.003 0.000 0.322 554 Y C 0.977 176.870 175.900 -0.013 0.000 1.246 554 Y CA -0.273 57.764 58.100 -0.105 0.000 1.268 554 Y CB 1.792 40.150 38.460 -0.170 0.000 1.276 554 Y HN 0.807 nan 8.280 nan 0.000 0.499 555 S N 0.182 115.952 115.700 0.117 0.000 2.429 555 S HA 0.287 4.755 4.470 -0.003 0.000 0.302 555 S C 0.235 174.968 174.600 0.221 0.000 1.115 555 S CA -0.427 57.850 58.200 0.128 0.000 1.095 555 S CB 0.104 63.339 63.200 0.059 0.000 0.987 555 S HN 0.802 nan 8.310 nan 0.000 0.474 556 T N 1.182 115.875 114.554 0.231 0.000 3.243 556 T HA 0.281 4.629 4.350 -0.003 0.000 0.264 556 T C 0.785 175.577 174.700 0.153 0.000 1.000 556 T CA -0.085 62.154 62.100 0.232 0.000 0.901 556 T CB -0.608 68.382 68.868 0.202 0.000 1.083 556 T HN 0.749 nan 8.240 nan 0.000 0.559 557 S N 0.761 116.538 115.700 0.128 0.000 2.563 557 S HA 0.399 4.867 4.470 -0.003 0.000 0.269 557 S C 1.909 176.564 174.600 0.093 0.000 1.364 557 S CA -0.089 58.168 58.200 0.095 0.000 1.010 557 S CB 0.419 63.664 63.200 0.076 0.000 0.877 557 S HN 0.602 nan 8.310 nan 0.000 0.549 558 A N 2.126 124.991 122.820 0.075 0.000 1.851 558 A HA -0.146 4.173 4.320 -0.003 0.000 0.216 558 A C 1.867 179.491 177.584 0.067 0.000 1.195 558 A CA 1.872 53.951 52.037 0.069 0.000 0.622 558 A CB -1.407 17.626 19.000 0.056 0.000 0.831 558 A HN 1.038 nan 8.150 nan 0.000 0.444 559 D N -0.395 120.040 120.400 0.057 0.000 2.348 559 D HA -0.041 4.597 4.640 -0.003 0.000 0.216 559 D C 1.580 177.922 176.300 0.071 0.000 0.970 559 D CA 1.090 55.122 54.000 0.054 0.000 0.889 559 D CB -0.651 40.172 40.800 0.040 0.000 0.912 559 D HN 0.221 nan 8.370 nan 0.000 0.524 560 V N 0.723 120.688 119.914 0.085 0.000 2.323 560 V HA -0.134 3.984 4.120 -0.003 0.000 0.244 560 V C 2.655 178.825 176.094 0.127 0.000 1.041 560 V CA 0.921 63.284 62.300 0.106 0.000 1.025 560 V CB -0.369 31.527 31.823 0.123 0.000 0.656 560 V HN 0.247 nan 8.190 nan 0.000 0.451 561 L N -0.432 120.862 121.223 0.119 0.000 2.191 561 L HA -0.188 4.150 4.340 -0.003 0.000 0.212 561 L C 2.462 179.391 176.870 0.098 0.000 1.103 561 L CA 1.391 56.295 54.840 0.107 0.000 0.769 561 L CB -0.476 41.636 42.059 0.089 0.000 0.908 561 L HN 0.429 nan 8.230 nan 0.000 0.438 562 E N 0.062 120.314 120.200 0.087 0.000 2.031 562 E HA -0.199 4.150 4.350 -0.003 0.000 0.193 562 E C 2.201 178.855 176.600 0.089 0.000 0.994 562 E CA 1.154 57.598 56.400 0.073 0.000 0.800 562 E CB 0.178 29.912 29.700 0.056 0.000 0.752 562 E HN 0.230 nan 8.360 nan 0.000 0.447 563 K N 0.445 120.907 120.400 0.103 0.000 2.063 563 K HA -0.151 4.167 4.320 -0.003 0.000 0.208 563 K C 2.208 178.936 176.600 0.214 0.000 1.048 563 K CA 1.070 57.437 56.287 0.134 0.000 0.928 563 K CB -0.590 31.987 32.500 0.128 0.000 0.713 563 K HN 0.256 nan 8.250 nan 0.000 0.442 564 L N 0.862 122.212 121.223 0.211 0.000 2.275 564 L HA -0.102 4.236 4.340 -0.003 0.000 0.215 564 L C 2.578 179.622 176.870 0.291 0.000 1.119 564 L CA 0.653 55.664 54.840 0.285 0.000 0.790 564 L CB -0.803 41.349 42.059 0.155 0.000 0.919 564 L HN 0.112 nan 8.230 nan 0.000 0.443 565 A N 1.321 124.240 122.820 0.165 0.000 1.894 565 A HA -0.244 4.074 4.320 -0.003 0.000 0.220 565 A C 0.100 177.735 177.584 0.085 0.000 1.237 565 A CA 2.450 54.551 52.037 0.108 0.000 0.660 565 A CB -2.111 16.928 19.000 0.065 0.000 0.835 565 A HN 0.292 nan 8.150 nan 0.000 0.461 566 P HA -0.197 nan 4.420 nan 0.000 0.217 566 P C 0.917 178.111 177.300 -0.177 0.000 1.151 566 P CA 1.674 64.692 63.100 -0.136 0.000 0.849 566 P CB -0.258 31.275 31.700 -0.278 0.000 0.787 567 Y N -2.940 117.378 120.300 0.029 0.000 2.314 567 Y HA 0.017 4.565 4.550 -0.003 0.000 0.293 567 Y C 1.393 177.313 175.900 0.034 0.000 1.129 567 Y CA 1.026 59.144 58.100 0.031 0.000 1.201 567 Y CB -0.506 37.985 38.460 0.052 0.000 0.999 567 Y HN 0.076 nan 8.280 nan 0.000 0.541 568 H N -1.262 117.883 119.070 0.125 0.000 2.894 568 H HA 0.190 4.744 4.556 -0.003 0.000 0.367 568 H C 0.511 175.855 175.328 0.026 0.000 1.144 568 H CA -0.559 55.521 56.048 0.053 0.000 1.180 568 H CB 1.503 31.280 29.762 0.025 0.000 1.758 568 H HN -0.033 nan 8.280 nan 0.000 0.541 569 E N 3.305 123.583 120.200 0.130 0.000 2.265 569 E HA -0.133 4.215 4.350 -0.003 0.000 0.196 569 E C 1.527 178.238 176.600 0.186 0.000 0.996 569 E CA 0.755 57.230 56.400 0.125 0.000 0.832 569 E CB 0.269 30.002 29.700 0.055 0.000 0.756 569 E HN 0.626 nan 8.360 nan 0.000 0.491 570 I N -0.087 120.671 120.570 0.313 0.000 2.439 570 I HA -0.227 3.941 4.170 -0.003 0.000 0.251 570 I C 1.931 178.079 176.117 0.051 0.000 1.139 570 I CA 0.483 61.844 61.300 0.101 0.000 1.438 570 I CB 0.206 38.148 38.000 -0.096 0.000 1.085 570 I HN -0.028 nan 8.210 nan 0.000 0.427 571 V N 2.197 122.150 119.914 0.065 0.000 2.332 571 V HA -0.303 3.815 4.120 -0.003 0.000 0.248 571 V C 2.489 178.623 176.094 0.068 0.000 1.055 571 V CA 2.342 64.672 62.300 0.050 0.000 1.038 571 V CB -1.131 30.733 31.823 0.069 0.000 0.651 571 V HN 0.610 nan 8.190 nan 0.000 0.450 572 E N 0.632 120.875 120.200 0.072 0.000 2.110 572 E HA -0.260 4.088 4.350 -0.003 0.000 0.193 572 E C 1.779 178.439 176.600 0.099 0.000 0.988 572 E CA 1.776 58.218 56.400 0.069 0.000 0.804 572 E CB -0.620 29.105 29.700 0.041 0.000 0.745 572 E HN 0.699 nan 8.360 nan 0.000 0.458 573 N N 0.730 119.486 118.700 0.094 0.000 2.244 573 N HA -0.056 4.682 4.740 -0.003 0.000 0.183 573 N C 2.040 177.630 175.510 0.132 0.000 1.016 573 N CA 1.064 54.187 53.050 0.120 0.000 0.866 573 N CB -0.044 38.482 38.487 0.065 0.000 0.980 573 N HN 0.246 nan 8.380 nan 0.000 0.430 574 I N 0.960 121.584 120.570 0.089 0.000 2.439 574 I HA -0.162 4.006 4.170 -0.003 0.000 0.251 574 I C 2.105 178.311 176.117 0.149 0.000 1.139 574 I CA 0.637 61.990 61.300 0.088 0.000 1.438 574 I CB 0.034 38.065 38.000 0.052 0.000 1.085 574 I HN 0.032 nan 8.210 nan 0.000 0.427 575 L N -0.392 120.912 121.223 0.135 0.000 2.109 575 L HA -0.211 4.127 4.340 -0.003 0.000 0.207 575 L C 2.646 179.614 176.870 0.164 0.000 1.086 575 L CA 1.114 56.033 54.840 0.132 0.000 0.760 575 L CB -0.557 41.566 42.059 0.107 0.000 0.910 575 L HN 0.299 nan 8.230 nan 0.000 0.437 576 H N -1.147 117.967 119.070 0.074 0.000 2.363 576 H HA -0.245 4.309 4.556 -0.003 0.000 0.301 576 H C 2.038 177.406 175.328 0.066 0.000 1.074 576 H CA 1.711 57.792 56.048 0.055 0.000 1.354 576 H CB -0.236 29.555 29.762 0.047 0.000 1.397 576 H HN 0.333 nan 8.280 nan 0.000 0.516 577 Y N 1.064 121.307 120.300 -0.094 0.000 2.224 577 Y HA -0.147 4.401 4.550 -0.003 0.000 0.289 577 Y C 2.429 178.258 175.900 -0.117 0.000 1.146 577 Y CA 1.663 59.664 58.100 -0.165 0.000 1.182 577 Y CB -0.085 38.307 38.460 -0.115 0.000 0.983 577 Y HN 0.083 nan 8.280 nan 0.000 0.524 578 R N -0.188 120.355 120.500 0.071 0.000 2.115 578 R HA -0.158 4.180 4.340 -0.003 0.000 0.226 578 R C 2.416 178.684 176.300 -0.054 0.000 1.100 578 R CA 1.298 57.411 56.100 0.022 0.000 0.980 578 R CB -0.241 30.119 30.300 0.100 0.000 0.875 578 R HN 0.495 nan 8.270 nan 0.000 0.445 579 Q N 0.938 120.708 119.800 -0.052 0.000 2.020 579 Q HA -0.117 4.221 4.340 -0.003 0.000 0.198 579 Q C 2.103 178.039 176.000 -0.106 0.000 0.974 579 Q CA 1.186 56.966 55.803 -0.038 0.000 0.829 579 Q CB 0.072 28.823 28.738 0.022 0.000 0.894 579 Q HN 0.334 nan 8.270 nan 0.000 0.433 580 L N -0.079 121.000 121.223 -0.240 0.000 2.083 580 L HA -0.115 4.223 4.340 -0.003 0.000 0.209 580 L C 2.471 179.201 176.870 -0.233 0.000 1.083 580 L CA 1.195 55.885 54.840 -0.249 0.000 0.752 580 L CB -0.938 40.899 42.059 -0.369 0.000 0.899 580 L HN 0.385 nan 8.230 nan 0.000 0.433 581 G N 0.447 109.045 108.800 -0.338 0.000 2.422 581 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.218 581 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.218 581 G C 1.695 176.515 174.900 -0.134 0.000 1.146 581 G CA 0.931 45.846 45.100 -0.307 0.000 0.769 581 G HN 0.248 nan 8.290 nan 0.000 0.547 582 K N -0.257 120.104 120.400 -0.066 0.000 2.103 582 K HA 0.089 4.407 4.320 -0.003 0.000 0.204 582 K C 2.247 178.905 176.600 0.097 0.000 1.052 582 K CA 0.544 56.840 56.287 0.015 0.000 0.945 582 K CB -0.414 32.132 32.500 0.076 0.000 0.722 582 K HN 0.174 nan 8.250 nan 0.000 0.443 583 L N 1.150 122.441 121.223 0.115 0.000 2.017 583 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 583 L C 2.537 179.478 176.870 0.119 0.000 1.073 583 L CA 1.870 56.830 54.840 0.199 0.000 0.745 583 L CB -1.146 40.952 42.059 0.065 0.000 0.894 583 L HN 0.382 nan 8.230 nan 0.000 0.432 584 Q N -0.701 119.103 119.800 0.007 0.000 2.020 584 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 584 Q C 2.455 178.439 176.000 -0.027 0.000 0.982 584 Q CA 2.497 58.288 55.803 -0.021 0.000 0.838 584 Q CB -0.264 28.431 28.738 -0.070 0.000 0.899 584 Q HN 0.579 nan 8.270 nan 0.000 0.423 585 S N -1.620 114.048 115.700 -0.053 0.000 2.355 585 S HA -0.122 4.346 4.470 -0.003 0.000 0.222 585 S C 1.966 176.504 174.600 -0.103 0.000 1.031 585 S CA 1.567 59.727 58.200 -0.067 0.000 0.993 585 S CB -0.766 62.393 63.200 -0.068 0.000 0.859 585 S HN 0.462 nan 8.310 nan 0.000 0.453 586 T N 0.171 114.617 114.554 -0.180 0.000 2.983 586 T HA 0.208 4.556 4.350 -0.003 0.000 0.250 586 T C 1.089 175.535 174.700 -0.423 0.000 1.037 586 T CA 0.883 62.750 62.100 -0.388 0.000 1.142 586 T CB -0.346 68.097 68.868 -0.708 0.000 0.876 586 T HN 0.536 nan 8.240 nan 0.000 0.455 587 Y N 0.112 120.428 120.300 0.027 0.000 2.482 587 Y HA 0.340 4.888 4.550 -0.003 0.000 0.270 587 Y C 1.705 177.631 175.900 0.043 0.000 1.152 587 Y CA -0.352 57.781 58.100 0.055 0.000 1.292 587 Y CB 0.104 38.600 38.460 0.060 0.000 1.070 587 Y HN 0.151 nan 8.280 nan 0.000 0.528 588 I N -0.825 119.813 120.570 0.112 0.000 3.393 588 I HA 0.012 4.180 4.170 -0.003 0.000 0.250 588 I C 1.862 177.990 176.117 0.018 0.000 1.122 588 I CA 0.594 61.929 61.300 0.058 0.000 1.484 588 I CB -0.928 37.090 38.000 0.030 0.000 1.468 588 I HN 0.075 nan 8.210 nan 0.000 0.461 589 E N 1.288 121.487 120.200 -0.002 0.000 2.047 589 E HA -0.125 4.223 4.350 -0.003 0.000 0.191 589 E C 2.171 178.759 176.600 -0.021 0.000 0.987 589 E CA 1.358 57.748 56.400 -0.016 0.000 0.799 589 E CB -0.294 29.391 29.700 -0.025 0.000 0.752 589 E HN 0.530 nan 8.360 nan 0.000 0.449 590 G N 1.230 110.009 108.800 -0.035 0.000 2.402 590 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.216 590 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.216 590 G C 1.510 176.403 174.900 -0.011 0.000 1.162 590 G CA 0.356 45.431 45.100 -0.041 0.000 0.777 590 G HN 0.080 nan 8.290 nan 0.000 0.539 591 L N 0.725 121.959 121.223 0.018 0.000 1.994 591 L HA 0.081 4.419 4.340 -0.003 0.000 0.208 591 L C 2.837 179.713 176.870 0.010 0.000 1.071 591 L CA 1.333 56.203 54.840 0.050 0.000 0.745 591 L CB -0.787 41.331 42.059 0.098 0.000 0.892 591 L HN 0.202 nan 8.230 nan 0.000 0.431 592 L N -0.781 120.439 121.223 -0.004 0.000 2.081 592 L HA -0.301 4.037 4.340 -0.003 0.000 0.212 592 L C 2.525 179.386 176.870 -0.015 0.000 1.080 592 L CA 1.516 56.345 54.840 -0.018 0.000 0.754 592 L CB -0.610 41.438 42.059 -0.019 0.000 0.893 592 L HN 0.310 nan 8.230 nan 0.000 0.433 593 K N -0.267 120.126 120.400 -0.012 0.000 2.147 593 K HA -0.116 4.202 4.320 -0.003 0.000 0.205 593 K C 1.606 178.199 176.600 -0.011 0.000 1.049 593 K CA 1.490 57.769 56.287 -0.013 0.000 0.936 593 K CB -0.062 32.429 32.500 -0.015 0.000 0.722 593 K HN 0.354 nan 8.250 nan 0.000 0.446 594 V N -1.748 118.164 119.914 -0.004 0.000 3.514 594 V HA 0.153 4.271 4.120 -0.003 0.000 0.301 594 V C 0.482 176.580 176.094 0.006 0.000 1.346 594 V CA -0.504 61.797 62.300 0.001 0.000 1.156 594 V CB -0.057 31.771 31.823 0.009 0.000 1.029 594 V HN -0.188 nan 8.190 nan 0.000 0.428 595 V N 2.732 122.643 119.914 -0.005 0.000 2.583 595 V HA 0.326 4.444 4.120 -0.003 0.000 0.287 595 V C 0.784 176.881 176.094 0.005 0.000 1.051 595 V CA -0.492 61.801 62.300 -0.010 0.000 1.010 595 V CB 0.947 32.748 31.823 -0.036 0.000 0.988 595 V HN 0.533 nan 8.190 nan 0.000 0.478 596 R N 6.796 127.316 120.500 0.033 0.000 2.347 596 R HA 0.201 4.539 4.340 -0.003 0.000 0.304 596 R C -1.668 174.644 176.300 0.021 0.000 1.072 596 R CA -1.508 54.616 56.100 0.040 0.000 0.980 596 R CB 0.729 31.088 30.300 0.099 0.000 0.986 596 R HN 0.500 nan 8.270 nan 0.000 0.448 597 P HA -0.180 nan 4.420 nan 0.000 0.220 597 P C 0.430 177.733 177.300 0.005 0.000 1.148 597 P CA 1.238 64.338 63.100 0.000 0.000 0.803 597 P CB 0.199 31.896 31.700 -0.004 0.000 0.782 598 D N -0.158 120.254 120.400 0.019 0.000 2.149 598 D HA -0.094 4.544 4.640 -0.003 0.000 0.201 598 D C 1.430 177.743 176.300 0.020 0.000 0.972 598 D CA 1.884 55.897 54.000 0.022 0.000 0.835 598 D CB -1.168 39.655 40.800 0.037 0.000 0.966 598 D HN 0.270 nan 8.370 nan 0.000 0.476 599 T N -3.601 110.972 114.554 0.032 0.000 3.003 599 T HA 0.221 4.569 4.350 -0.003 0.000 0.261 599 T C 0.795 175.488 174.700 -0.012 0.000 1.003 599 T CA -0.337 61.773 62.100 0.015 0.000 0.917 599 T CB 0.154 69.050 68.868 0.046 0.000 1.084 599 T HN 0.058 nan 8.240 nan 0.000 0.522 600 K N 0.641 121.034 120.400 -0.012 0.000 3.088 600 K HA -0.161 4.157 4.320 -0.003 0.000 0.273 600 K C -0.417 176.146 176.600 -0.062 0.000 1.111 600 K CA 0.682 56.946 56.287 -0.039 0.000 0.803 600 K CB -1.134 31.337 32.500 -0.049 0.000 1.226 600 K HN 0.519 nan 8.250 nan 0.000 0.485 601 K N 0.217 120.590 120.400 -0.044 0.000 2.156 601 K HA 0.539 4.857 4.320 -0.003 0.000 0.250 601 K C -0.636 175.887 176.600 -0.129 0.000 0.955 601 K CA -0.768 55.444 56.287 -0.125 0.000 0.855 601 K CB 2.460 34.850 32.500 -0.183 0.000 1.101 601 K HN -0.103 nan 8.250 nan 0.000 0.434 602 V N 3.484 123.262 119.914 -0.227 0.000 2.448 602 V HA 0.241 4.359 4.120 -0.003 0.000 0.295 602 V C -1.066 174.830 176.094 -0.331 0.000 1.025 602 V CA -0.570 61.647 62.300 -0.138 0.000 0.859 602 V CB 1.237 33.053 31.823 -0.012 0.000 0.988 602 V HN 0.713 nan 8.190 nan 0.000 0.431 603 H N 3.534 122.532 119.070 -0.121 0.000 2.725 603 H HA 0.257 4.811 4.556 -0.003 0.000 0.283 603 H C 0.250 175.470 175.328 -0.180 0.000 1.110 603 H CA -0.280 55.610 56.048 -0.263 0.000 1.289 603 H CB 1.692 31.034 29.762 -0.701 0.000 1.400 603 H HN 0.594 nan 8.280 nan 0.000 0.493 604 T N 2.827 117.355 114.554 -0.042 0.000 2.766 604 T HA 0.325 4.673 4.350 -0.003 0.000 0.295 604 T C 0.546 175.237 174.700 -0.016 0.000 1.024 604 T CA -0.285 61.749 62.100 -0.109 0.000 1.018 604 T CB 0.313 68.964 68.868 -0.361 0.000 1.002 604 T HN 0.420 nan 8.240 nan 0.000 0.532 605 I N 2.868 123.359 120.570 -0.132 0.000 2.418 605 I HA 0.321 4.489 4.170 -0.003 0.000 0.287 605 I C -0.995 175.040 176.117 -0.137 0.000 1.008 605 I CA -0.746 60.509 61.300 -0.076 0.000 1.104 605 I CB 1.458 39.337 38.000 -0.203 0.000 1.264 605 I HN 0.531 nan 8.210 nan 0.000 0.438 606 F N 4.970 124.998 119.950 0.129 0.000 2.404 606 F HA 0.232 4.757 4.527 -0.004 0.000 0.358 606 F C 0.901 176.738 175.800 0.063 0.000 1.120 606 F CA -0.447 57.606 58.000 0.088 0.000 1.144 606 F CB 0.346 39.394 39.000 0.080 0.000 1.133 606 F HN 0.404 nan 8.300 nan 0.000 0.495 607 N N 3.766 122.587 118.700 0.201 0.000 2.405 607 N HA -0.024 4.714 4.740 -0.003 0.000 0.260 607 N C 0.614 176.154 175.510 0.050 0.000 1.152 607 N CA 0.312 53.421 53.050 0.098 0.000 0.948 607 N CB 0.788 39.315 38.487 0.066 0.000 1.111 607 N HN 0.780 nan 8.380 nan 0.000 0.485 608 Q N 2.822 122.600 119.800 -0.036 0.000 2.360 608 Q HA 0.194 4.532 4.340 -0.003 0.000 0.202 608 Q C -0.267 175.429 176.000 -0.505 0.000 0.915 608 Q CA 0.127 55.843 55.803 -0.146 0.000 0.943 608 Q CB 0.368 29.047 28.738 -0.098 0.000 1.064 608 Q HN 0.628 nan 8.270 nan 0.000 0.511 609 A N 0.496 122.962 122.820 -0.590 0.000 2.959 609 A HA 0.293 4.612 4.320 -0.003 0.000 0.280 609 A C 0.039 177.275 177.584 -0.581 0.000 0.953 609 A CA -0.281 51.032 52.037 -1.206 0.000 1.047 609 A CB 0.299 18.914 19.000 -0.643 0.000 1.147 609 A HN 0.379 nan 8.150 nan 0.000 0.489 610 L N -0.363 120.693 121.223 -0.279 0.000 2.638 610 L HA 0.306 4.644 4.340 -0.003 0.000 0.195 610 L C 1.232 178.239 176.870 0.230 0.000 1.065 610 L CA 1.722 56.597 54.840 0.058 0.000 0.859 610 L CB 0.147 42.235 42.059 0.048 0.000 1.269 610 L HN 0.330 nan 8.230 nan 0.000 0.484 611 T N -1.404 113.290 114.554 0.233 0.000 2.932 611 T HA 0.033 4.381 4.350 -0.003 0.000 0.312 611 T C 0.819 175.675 174.700 0.260 0.000 1.071 611 T CA -0.255 61.984 62.100 0.231 0.000 1.128 611 T CB 0.642 69.624 68.868 0.189 0.000 0.984 611 T HN 0.338 nan 8.240 nan 0.000 0.549 612 Q N 1.690 121.577 119.800 0.145 0.000 2.435 612 Q HA 0.011 4.349 4.340 -0.003 0.000 0.207 612 Q C 2.177 178.198 176.000 0.036 0.000 0.956 612 Q CA 1.465 57.313 55.803 0.075 0.000 0.917 612 Q CB -0.329 28.436 28.738 0.043 0.000 0.997 612 Q HN 1.035 nan 8.270 nan 0.000 0.497 613 T N -4.798 109.798 114.554 0.069 0.000 3.022 613 T HA 0.395 4.743 4.350 -0.003 0.000 0.250 613 T C 1.288 176.023 174.700 0.058 0.000 1.060 613 T CA 0.571 62.699 62.100 0.045 0.000 1.013 613 T CB 0.740 69.637 68.868 0.049 0.000 0.982 613 T HN 0.302 nan 8.240 nan 0.000 0.508 614 G N 1.444 110.323 108.800 0.132 0.000 2.179 614 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.220 614 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.220 614 G C 0.182 175.190 174.900 0.180 0.000 0.990 614 G CA -0.405 44.798 45.100 0.172 0.000 0.646 614 G HN 0.604 nan 8.290 nan 0.000 0.517 615 R N -0.377 120.226 120.500 0.170 0.000 2.637 615 R HA 0.684 5.022 4.340 -0.003 0.000 0.269 615 R C 0.757 177.171 176.300 0.191 0.000 1.089 615 R CA -0.290 55.919 56.100 0.181 0.000 1.177 615 R CB 0.418 30.825 30.300 0.178 0.000 1.091 615 R HN 0.261 nan 8.270 nan 0.000 0.540 616 L N -0.011 121.333 121.223 0.200 0.000 2.400 616 L HA 0.443 4.781 4.340 -0.003 0.000 0.264 616 L C 0.348 177.378 176.870 0.267 0.000 1.061 616 L CA -0.555 54.392 54.840 0.178 0.000 0.799 616 L CB 1.558 43.686 42.059 0.114 0.000 1.240 616 L HN 0.703 nan 8.230 nan 0.000 0.461 617 S N -0.683 115.173 115.700 0.260 0.000 2.632 617 S HA 0.719 5.187 4.470 -0.003 0.000 0.289 617 S C -0.824 173.936 174.600 0.266 0.000 1.115 617 S CA -0.693 57.660 58.200 0.255 0.000 0.889 617 S CB 2.000 65.305 63.200 0.176 0.000 1.116 617 S HN 0.584 nan 8.310 nan 0.000 0.486 618 S N 0.735 116.542 115.700 0.177 0.000 2.538 618 S HA 0.834 5.302 4.470 -0.003 0.000 0.288 618 S C -0.785 173.813 174.600 -0.003 0.000 1.108 618 S CA -0.168 58.045 58.200 0.022 0.000 0.971 618 S CB 1.212 64.412 63.200 0.000 0.000 1.041 618 S HN 1.464 nan 8.310 nan 0.000 0.483 619 T N 0.432 114.946 114.554 -0.065 0.000 2.883 619 T HA 0.610 4.959 4.350 -0.003 0.000 0.301 619 T C -0.854 173.818 174.700 -0.047 0.000 1.158 619 T CA -0.833 61.248 62.100 -0.032 0.000 1.007 619 T CB 1.130 69.987 68.868 -0.018 0.000 1.186 619 T HN 0.724 nan 8.240 nan 0.000 0.499 620 E N 1.024 121.211 120.200 -0.021 0.000 2.210 620 E HA -0.135 4.213 4.350 -0.003 0.000 0.201 620 E C -2.391 174.209 176.600 -0.001 0.000 1.339 620 E CA 0.211 56.603 56.400 -0.014 0.000 0.699 620 E CB -1.167 28.518 29.700 -0.025 0.000 1.126 620 E HN 0.598 nan 8.360 nan 0.000 0.355 621 P HA 0.115 nan 4.420 nan 0.000 0.286 621 P C -0.529 176.787 177.300 0.026 0.000 1.292 621 P CA -0.684 62.437 63.100 0.034 0.000 0.842 621 P CB 0.765 32.519 31.700 0.090 0.000 1.207 622 N N 0.975 119.707 118.700 0.055 0.000 2.401 622 N HA 0.062 4.800 4.740 -0.003 0.000 0.255 622 N C 0.097 175.681 175.510 0.124 0.000 1.110 622 N CA -0.025 53.069 53.050 0.073 0.000 0.949 622 N CB -0.510 38.036 38.487 0.098 0.000 1.110 622 N HN 0.148 nan 8.380 nan 0.000 0.490 623 L N 3.070 124.349 121.223 0.092 0.000 2.667 623 L HA 0.242 4.580 4.340 -0.003 0.000 0.232 623 L C 1.284 178.271 176.870 0.196 0.000 1.138 623 L CA 0.631 55.553 54.840 0.137 0.000 0.921 623 L CB -0.332 41.768 42.059 0.068 0.000 1.180 623 L HN 0.642 nan 8.230 nan 0.000 0.487 624 Q N -0.070 119.835 119.800 0.175 0.000 2.247 624 Q HA 0.156 4.494 4.340 -0.003 0.000 0.204 624 Q C 0.374 176.486 176.000 0.187 0.000 0.872 624 Q CA 0.025 55.926 55.803 0.164 0.000 0.951 624 Q CB 0.363 29.166 28.738 0.110 0.000 1.099 624 Q HN 0.439 nan 8.270 nan 0.000 0.501 625 N N -0.345 118.463 118.700 0.180 0.000 2.475 625 N HA 0.063 4.801 4.740 -0.003 0.000 0.272 625 N C -0.592 174.981 175.510 0.106 0.000 1.482 625 N CA -0.206 52.944 53.050 0.167 0.000 0.863 625 N CB 0.358 38.975 38.487 0.217 0.000 1.400 625 N HN -0.064 nan 8.380 nan 0.000 0.489 626 I N 1.658 122.209 120.570 -0.031 0.000 2.588 626 I HA 0.261 4.429 4.170 -0.003 0.000 0.283 626 I C -1.813 174.055 176.117 -0.415 0.000 1.119 626 I CA -1.736 59.399 61.300 -0.274 0.000 1.419 626 I CB 0.031 37.782 38.000 -0.415 0.000 1.394 626 I HN -0.047 nan 8.210 nan 0.000 0.562 627 P HA 0.154 nan 4.420 nan 0.000 0.265 627 P C 0.565 177.681 177.300 -0.307 0.000 1.187 627 P CA 0.295 63.155 63.100 -0.401 0.000 0.766 627 P CB 1.259 32.695 31.700 -0.441 0.000 0.820 628 I N 1.044 121.486 120.570 -0.213 0.000 5.251 628 I HA 0.048 4.216 4.170 -0.003 0.000 0.340 628 I C 1.962 178.006 176.117 -0.121 0.000 1.201 628 I CA 0.014 61.198 61.300 -0.193 0.000 1.500 628 I CB 0.344 38.207 38.000 -0.229 0.000 1.636 628 I HN 0.123 nan 8.210 nan 0.000 0.561 629 R N 1.569 122.017 120.500 -0.088 0.000 2.088 629 R HA -0.052 4.286 4.340 -0.003 0.000 0.232 629 R C 0.266 176.539 176.300 -0.045 0.000 1.136 629 R CA 1.678 57.745 56.100 -0.055 0.000 0.926 629 R CB -0.388 29.893 30.300 -0.033 0.000 0.837 629 R HN 0.109 nan 8.270 nan 0.000 0.429 630 L N 1.999 123.199 121.223 -0.037 0.000 2.326 630 L HA 0.158 4.496 4.340 -0.003 0.000 0.278 630 L C 1.201 178.062 176.870 -0.015 0.000 1.092 630 L CA 0.314 55.143 54.840 -0.018 0.000 0.810 630 L CB 1.005 43.063 42.059 -0.002 0.000 1.153 630 L HN 0.345 nan 8.230 nan 0.000 0.439 631 E N 2.216 122.416 120.200 0.000 0.000 2.130 631 E HA -0.238 4.110 4.350 -0.003 0.000 0.196 631 E C 1.453 178.073 176.600 0.032 0.000 0.998 631 E CA 1.813 58.229 56.400 0.027 0.000 0.806 631 E CB 0.320 30.039 29.700 0.031 0.000 0.738 631 E HN 0.661 nan 8.360 nan 0.000 0.459 632 E N -1.091 119.120 120.200 0.019 0.000 2.150 632 E HA -0.033 4.315 4.350 -0.003 0.000 0.193 632 E C 1.965 178.557 176.600 -0.012 0.000 0.985 632 E CA 1.123 57.530 56.400 0.012 0.000 0.814 632 E CB -0.319 29.403 29.700 0.037 0.000 0.752 632 E HN 0.420 nan 8.360 nan 0.000 0.466 633 G N 0.569 109.351 108.800 -0.030 0.000 2.453 633 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.215 633 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.215 633 G C 1.495 176.337 174.900 -0.096 0.000 1.147 633 G CA 0.242 45.292 45.100 -0.083 0.000 0.802 633 G HN 0.076 nan 8.290 nan 0.000 0.535 634 R N 0.707 121.178 120.500 -0.047 0.000 2.105 634 R HA -0.073 4.265 4.340 -0.003 0.000 0.239 634 R C 2.254 178.630 176.300 0.127 0.000 1.135 634 R CA 1.504 57.606 56.100 0.004 0.000 0.967 634 R CB -0.203 30.131 30.300 0.057 0.000 0.861 634 R HN 0.241 nan 8.270 nan 0.000 0.442 635 K N 0.101 120.528 120.400 0.045 0.000 2.360 635 K HA -0.107 4.211 4.320 -0.003 0.000 0.201 635 K C 1.791 178.347 176.600 -0.074 0.000 1.046 635 K CA 0.740 56.947 56.287 -0.133 0.000 0.940 635 K CB -0.017 32.386 32.500 -0.163 0.000 0.748 635 K HN 0.187 nan 8.250 nan 0.000 0.465 636 I N 1.309 121.873 120.570 -0.011 0.000 2.335 636 I HA -0.251 3.917 4.170 -0.003 0.000 0.251 636 I C 1.762 177.990 176.117 0.186 0.000 1.129 636 I CA 1.471 62.804 61.300 0.055 0.000 1.402 636 I CB -0.738 37.275 38.000 0.022 0.000 1.069 636 I HN 0.162 nan 8.210 nan 0.000 0.424 637 R N 0.173 120.770 120.500 0.161 0.000 2.328 637 R HA -0.133 4.205 4.340 -0.003 0.000 0.207 637 R C 1.873 178.412 176.300 0.398 0.000 1.056 637 R CA 0.429 56.705 56.100 0.293 0.000 1.016 637 R CB -0.181 30.112 30.300 -0.010 0.000 0.872 637 R HN 0.540 nan 8.270 nan 0.000 0.471 638 Q N -0.304 119.615 119.800 0.198 0.000 2.311 638 Q HA 0.020 4.359 4.340 -0.003 0.000 0.203 638 Q C 1.779 177.850 176.000 0.118 0.000 0.954 638 Q CA 1.003 56.870 55.803 0.107 0.000 0.885 638 Q CB 0.279 28.945 28.738 -0.120 0.000 0.963 638 Q HN 0.324 nan 8.270 nan 0.000 0.471 639 A N -0.170 122.716 122.820 0.109 0.000 2.169 639 A HA 0.037 4.355 4.320 -0.003 0.000 0.212 639 A C 0.043 177.531 177.584 -0.159 0.000 1.153 639 A CA 0.181 52.187 52.037 -0.050 0.000 0.756 639 A CB 0.079 18.993 19.000 -0.143 0.000 0.813 639 A HN 0.170 nan 8.150 nan 0.000 0.471 640 F N 0.609 120.669 119.950 0.183 0.000 2.371 640 F HA 0.455 4.980 4.527 -0.003 0.000 0.363 640 F C 0.331 176.234 175.800 0.171 0.000 1.122 640 F CA -0.546 57.578 58.000 0.207 0.000 1.129 640 F CB 1.409 40.650 39.000 0.402 0.000 1.173 640 F HN 0.062 nan 8.300 nan 0.000 0.489 641 V N 1.722 121.742 119.914 0.177 0.000 3.126 641 V HA 0.762 4.880 4.120 -0.003 0.000 0.314 641 V C -2.836 173.322 176.094 0.107 0.000 1.138 641 V CA -3.252 59.132 62.300 0.140 0.000 1.034 641 V CB 1.862 33.730 31.823 0.075 0.000 1.075 641 V HN 0.312 nan 8.190 nan 0.000 0.442 642 P HA 0.231 nan 4.420 nan 0.000 0.272 642 P C 0.637 177.942 177.300 0.008 0.000 1.223 642 P CA 0.146 63.314 63.100 0.114 0.000 0.784 642 P CB 0.769 32.593 31.700 0.208 0.000 0.923 643 S N -0.366 115.291 115.700 -0.071 0.000 2.603 643 S HA 0.080 4.548 4.470 -0.003 0.000 0.220 643 S C 0.408 174.818 174.600 -0.318 0.000 0.967 643 S CA 0.303 58.397 58.200 -0.178 0.000 0.920 643 S CB -0.348 62.740 63.200 -0.187 0.000 0.773 643 S HN 0.453 nan 8.310 nan 0.000 0.529 644 E N 1.432 121.376 120.200 -0.427 0.000 2.367 644 E HA 0.393 4.741 4.350 -0.003 0.000 0.273 644 E C -1.040 175.437 176.600 -0.205 0.000 0.903 644 E CA -0.670 55.410 56.400 -0.535 0.000 0.764 644 E CB 2.357 31.253 29.700 -1.339 0.000 1.252 644 E HN 0.385 nan 8.360 nan 0.000 0.446 645 S N 1.369 117.015 115.700 -0.091 0.000 2.562 645 S HA 0.098 4.566 4.470 -0.003 0.000 0.281 645 S C 0.161 174.870 174.600 0.181 0.000 1.333 645 S CA -0.353 57.873 58.200 0.043 0.000 1.052 645 S CB 0.503 63.718 63.200 0.025 0.000 0.884 645 S HN 0.662 nan 8.310 nan 0.000 0.506 646 D N -0.865 119.646 120.400 0.186 0.000 3.090 646 D HA -0.122 4.517 4.640 -0.003 0.000 0.215 646 D C -1.043 175.424 176.300 0.279 0.000 1.140 646 D CA 1.266 55.386 54.000 0.199 0.000 0.937 646 D CB -1.427 39.468 40.800 0.159 0.000 1.108 646 D HN 0.651 nan 8.370 nan 0.000 0.420 647 W N 0.115 121.409 121.300 -0.009 0.000 2.576 647 W HA 0.737 5.394 4.660 -0.003 0.000 0.360 647 W C 0.539 177.057 176.519 -0.001 0.000 1.109 647 W CA -0.389 56.940 57.345 -0.026 0.000 1.237 647 W CB 0.759 30.198 29.460 -0.034 0.000 1.369 647 W HN -0.183 nan 8.180 nan 0.000 0.609 648 L N 2.696 124.008 121.223 0.148 0.000 2.359 648 L HA 0.488 4.826 4.340 -0.003 0.000 0.256 648 L C -0.733 176.232 176.870 0.158 0.000 1.026 648 L CA -1.354 53.573 54.840 0.146 0.000 0.828 648 L CB 1.649 43.766 42.059 0.097 0.000 1.406 648 L HN -0.016 nan 8.230 nan 0.000 0.413 649 I N 1.497 122.186 120.570 0.199 0.000 2.342 649 I HA 0.244 4.412 4.170 -0.003 0.000 0.291 649 I C -0.628 175.648 176.117 0.266 0.000 1.010 649 I CA 0.075 61.488 61.300 0.188 0.000 1.308 649 I CB 0.732 38.839 38.000 0.179 0.000 1.400 649 I HN 0.315 nan 8.210 nan 0.000 0.488 650 F N 6.033 126.028 119.950 0.075 0.000 2.477 650 F HA 0.708 5.233 4.527 -0.003 0.000 0.335 650 F C -0.296 175.561 175.800 0.094 0.000 1.130 650 F CA -0.587 57.485 58.000 0.120 0.000 0.948 650 F CB 1.381 40.392 39.000 0.018 0.000 1.154 650 F HN 0.500 nan 8.300 nan 0.000 0.439 651 A N 4.843 127.583 122.820 -0.135 0.000 2.330 651 A HA 0.891 5.210 4.320 -0.003 0.000 0.313 651 A C -1.327 176.208 177.584 -0.083 0.000 1.124 651 A CA -0.322 51.722 52.037 0.011 0.000 0.774 651 A CB 0.795 19.890 19.000 0.158 0.000 1.198 651 A HN 1.115 nan 8.150 nan 0.000 0.465 652 A N 3.108 125.953 122.820 0.042 0.000 2.355 652 A HA 0.782 5.101 4.320 -0.003 0.000 0.317 652 A C -0.990 176.599 177.584 0.007 0.000 1.094 652 A CA -0.492 51.566 52.037 0.036 0.000 0.764 652 A CB 0.909 19.977 19.000 0.113 0.000 1.230 652 A HN 0.905 nan 8.150 nan 0.000 0.448 653 D N 1.386 121.780 120.400 -0.010 0.000 2.780 653 D HA 0.371 5.009 4.640 -0.003 0.000 0.242 653 D C -1.376 174.908 176.300 -0.027 0.000 1.135 653 D CA -0.342 53.662 54.000 0.006 0.000 0.859 653 D CB 0.866 41.719 40.800 0.088 0.000 1.530 653 D HN 0.351 nan 8.370 nan 0.000 0.493 654 Y N 0.633 120.962 120.300 0.048 0.000 2.511 654 Y HA 0.161 4.709 4.550 -0.003 0.000 0.332 654 Y C 1.373 177.285 175.900 0.020 0.000 1.177 654 Y CA 0.277 58.389 58.100 0.021 0.000 1.422 654 Y CB 1.105 39.563 38.460 -0.003 0.000 1.271 654 Y HN 0.307 nan 8.280 nan 0.000 0.550 655 S N 4.615 120.419 115.700 0.173 0.000 2.411 655 S HA 0.126 4.594 4.470 -0.003 0.000 0.294 655 S C -0.437 174.208 174.600 0.075 0.000 1.115 655 S CA -0.699 57.567 58.200 0.111 0.000 1.071 655 S CB -0.109 63.143 63.200 0.086 0.000 0.967 655 S HN 0.706 nan 8.310 nan 0.000 0.488 656 Q N 2.741 122.581 119.800 0.068 0.000 2.452 656 Q HA -0.225 4.113 4.340 -0.003 0.000 0.318 656 Q C 0.660 176.581 176.000 -0.131 0.000 1.386 656 Q CA 0.687 56.496 55.803 0.011 0.000 0.872 656 Q CB -2.154 26.641 28.738 0.095 0.000 1.151 656 Q HN 0.913 nan 8.270 nan 0.000 0.417 657 I N -0.545 119.961 120.570 -0.107 0.000 2.286 657 I HA -0.296 3.873 4.170 -0.003 0.000 0.248 657 I C 1.743 177.707 176.117 -0.255 0.000 1.115 657 I CA 1.741 62.898 61.300 -0.238 0.000 1.392 657 I CB 0.362 38.145 38.000 -0.362 0.000 1.065 657 I HN 0.258 nan 8.210 nan 0.000 0.418 658 E N 0.481 120.571 120.200 -0.183 0.000 2.031 658 E HA -0.215 4.133 4.350 -0.003 0.000 0.193 658 E C 1.988 178.485 176.600 -0.171 0.000 0.994 658 E CA 1.136 57.431 56.400 -0.176 0.000 0.800 658 E CB -0.349 29.249 29.700 -0.171 0.000 0.752 658 E HN 0.273 nan 8.360 nan 0.000 0.447 659 L N 0.688 121.832 121.223 -0.131 0.000 2.141 659 L HA -0.078 4.260 4.340 -0.003 0.000 0.209 659 L C 2.058 178.822 176.870 -0.177 0.000 1.094 659 L CA 1.566 56.384 54.840 -0.036 0.000 0.763 659 L CB -0.550 41.631 42.059 0.204 0.000 0.908 659 L HN 0.039 nan 8.230 nan 0.000 0.437 660 R N -1.692 118.466 120.500 -0.570 0.000 2.075 660 R HA -0.085 4.253 4.340 -0.003 0.000 0.232 660 R C 2.221 178.335 176.300 -0.311 0.000 1.126 660 R CA 1.012 56.661 56.100 -0.752 0.000 0.963 660 R CB -0.311 29.516 30.300 -0.788 0.000 0.858 660 R HN 0.160 nan 8.270 nan 0.000 0.435 661 V N 1.295 121.055 119.914 -0.256 0.000 2.358 661 V HA -0.221 3.898 4.120 -0.003 0.000 0.246 661 V C 2.137 178.162 176.094 -0.116 0.000 1.047 661 V CA 1.444 63.642 62.300 -0.169 0.000 1.035 661 V CB -0.385 31.328 31.823 -0.184 0.000 0.658 661 V HN 0.258 nan 8.190 nan 0.000 0.452 662 L N 1.088 122.227 121.223 -0.141 0.000 2.042 662 L HA -0.105 4.233 4.340 -0.003 0.000 0.210 662 L C 2.450 179.256 176.870 -0.105 0.000 1.076 662 L CA 2.467 57.211 54.840 -0.160 0.000 0.749 662 L CB -1.032 40.966 42.059 -0.102 0.000 0.893 662 L HN 0.222 nan 8.230 nan 0.000 0.432 663 A N -1.332 121.485 122.820 -0.005 0.000 1.940 663 A HA -0.320 3.998 4.320 -0.003 0.000 0.219 663 A C 2.282 179.884 177.584 0.030 0.000 1.176 663 A CA 1.945 54.026 52.037 0.074 0.000 0.631 663 A CB -1.066 18.065 19.000 0.218 0.000 0.814 663 A HN 0.778 nan 8.150 nan 0.000 0.446 664 H N 0.595 119.614 119.070 -0.086 0.000 2.307 664 H HA -0.046 4.508 4.556 -0.003 0.000 0.303 664 H C 1.869 177.134 175.328 -0.105 0.000 1.073 664 H CA 1.964 57.961 56.048 -0.085 0.000 1.338 664 H CB -0.267 29.431 29.762 -0.107 0.000 1.389 664 H HN 0.522 nan 8.280 nan 0.000 0.503 665 I N -1.646 118.806 120.570 -0.197 0.000 2.353 665 I HA 0.033 4.201 4.170 -0.003 0.000 0.248 665 I C 2.245 178.177 176.117 -0.308 0.000 1.119 665 I CA 1.513 62.636 61.300 -0.295 0.000 1.417 665 I CB -0.562 37.251 38.000 -0.311 0.000 1.078 665 I HN 0.312 nan 8.210 nan 0.000 0.421 666 A N 0.553 123.187 122.820 -0.309 0.000 2.072 666 A HA 0.005 4.324 4.320 -0.003 0.000 0.216 666 A C 1.201 178.768 177.584 -0.029 0.000 1.156 666 A CA 0.504 52.472 52.037 -0.115 0.000 0.701 666 A CB -0.511 18.467 19.000 -0.036 0.000 0.816 666 A HN 0.628 nan 8.150 nan 0.000 0.458 667 E N 0.523 120.680 120.200 -0.072 0.000 2.297 667 E HA -0.183 4.165 4.350 -0.003 0.000 0.228 667 E C -0.658 175.959 176.600 0.029 0.000 1.213 667 E CA 0.616 56.993 56.400 -0.039 0.000 0.712 667 E CB -1.377 28.288 29.700 -0.058 0.000 1.202 667 E HN 0.723 nan 8.360 nan 0.000 0.376 668 D N 0.584 121.026 120.400 0.070 0.000 2.339 668 D HA -0.001 4.637 4.640 -0.003 0.000 0.256 668 D C 0.755 177.123 176.300 0.113 0.000 1.214 668 D CA -0.216 53.858 54.000 0.123 0.000 0.877 668 D CB 0.782 41.707 40.800 0.209 0.000 1.111 668 D HN 0.013 nan 8.370 nan 0.000 0.478 669 D N 3.251 123.696 120.400 0.076 0.000 2.116 669 D HA -0.216 4.423 4.640 -0.003 0.000 0.193 669 D C 1.519 177.856 176.300 0.062 0.000 0.998 669 D CA 1.071 55.103 54.000 0.054 0.000 0.836 669 D CB -0.014 40.800 40.800 0.023 0.000 0.951 669 D HN 0.485 nan 8.370 nan 0.000 0.449 670 N N 0.215 118.949 118.700 0.057 0.000 2.084 670 N HA -0.091 4.647 4.740 -0.003 0.000 0.190 670 N C 1.861 177.474 175.510 0.172 0.000 1.030 670 N CA 0.601 53.669 53.050 0.031 0.000 0.849 670 N CB -0.413 37.966 38.487 -0.179 0.000 1.012 670 N HN 0.127 nan 8.380 nan 0.000 0.423 671 L N 0.058 121.481 121.223 0.333 0.000 2.046 671 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 671 L C 2.126 179.109 176.870 0.188 0.000 1.077 671 L CA 1.253 56.251 54.840 0.263 0.000 0.747 671 L CB -0.337 41.843 42.059 0.203 0.000 0.896 671 L HN 0.362 nan 8.230 nan 0.000 0.432 672 M N -0.887 118.823 119.600 0.183 0.000 2.117 672 M HA -0.238 4.240 4.480 -0.003 0.000 0.262 672 M C 2.020 178.402 176.300 0.137 0.000 1.065 672 M CA 1.629 57.038 55.300 0.182 0.000 1.114 672 M CB -0.382 32.291 32.600 0.120 0.000 1.361 672 M HN 0.137 nan 8.290 nan 0.000 0.408 673 E N 0.963 121.212 120.200 0.082 0.000 2.110 673 E HA -0.125 4.223 4.350 -0.003 0.000 0.193 673 E C 1.847 178.456 176.600 0.014 0.000 0.988 673 E CA 1.759 58.185 56.400 0.043 0.000 0.804 673 E CB -0.130 29.581 29.700 0.019 0.000 0.745 673 E HN 0.392 nan 8.360 nan 0.000 0.458 674 A N -0.358 122.444 122.820 -0.031 0.000 1.902 674 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 674 A C 1.973 179.434 177.584 -0.206 0.000 1.181 674 A CA 1.423 53.367 52.037 -0.156 0.000 0.623 674 A CB -0.825 18.016 19.000 -0.265 0.000 0.818 674 A HN 0.365 nan 8.150 nan 0.000 0.443 675 F N -0.392 119.571 119.950 0.022 0.000 2.293 675 F HA 0.055 4.580 4.527 -0.003 0.000 0.297 675 F C 2.417 178.224 175.800 0.012 0.000 1.089 675 F CA 0.951 58.957 58.000 0.009 0.000 1.377 675 F CB -0.306 38.697 39.000 0.005 0.000 1.051 675 F HN 0.097 nan 8.300 nan 0.000 0.511 676 R N -0.179 120.424 120.500 0.171 0.000 2.152 676 R HA -0.067 4.271 4.340 -0.003 0.000 0.232 676 R C 1.820 178.161 176.300 0.068 0.000 1.117 676 R CA 0.919 57.082 56.100 0.105 0.000 0.981 676 R CB -0.162 30.185 30.300 0.078 0.000 0.870 676 R HN 0.220 nan 8.270 nan 0.000 0.451 677 R N 0.107 120.634 120.500 0.045 0.000 2.317 677 R HA -0.016 4.322 4.340 -0.003 0.000 0.208 677 R C -0.165 176.149 176.300 0.023 0.000 0.914 677 R CA 0.091 56.203 56.100 0.020 0.000 1.060 677 R CB 0.209 30.506 30.300 -0.006 0.000 1.015 677 R HN 0.043 nan 8.270 nan 0.000 0.498 678 D N 1.152 121.585 120.400 0.054 0.000 2.701 678 D HA -0.179 4.459 4.640 -0.003 0.000 0.235 678 D C -0.720 175.588 176.300 0.013 0.000 1.155 678 D CA 0.557 54.599 54.000 0.069 0.000 0.649 678 D CB -0.929 39.910 40.800 0.065 0.000 1.050 678 D HN 0.189 nan 8.370 nan 0.000 0.425 679 L N 0.043 121.238 121.223 -0.048 0.000 2.464 679 L HA 0.169 4.507 4.340 -0.003 0.000 0.264 679 L C 1.178 177.991 176.870 -0.095 0.000 1.199 679 L CA -0.319 54.474 54.840 -0.077 0.000 0.818 679 L CB 0.353 42.343 42.059 -0.114 0.000 1.102 679 L HN 0.134 nan 8.230 nan 0.000 0.473 680 D N 1.543 121.901 120.400 -0.071 0.000 2.346 680 D HA -0.021 4.617 4.640 -0.003 0.000 0.260 680 D C 0.748 176.965 176.300 -0.139 0.000 1.252 680 D CA -0.105 53.849 54.000 -0.077 0.000 0.895 680 D CB 1.052 41.838 40.800 -0.024 0.000 1.097 680 D HN 0.357 nan 8.370 nan 0.000 0.489 681 I N 4.505 124.925 120.570 -0.251 0.000 2.394 681 I HA -0.208 3.960 4.170 -0.003 0.000 0.251 681 I C 1.628 177.639 176.117 -0.176 0.000 1.136 681 I CA 1.549 62.664 61.300 -0.309 0.000 1.425 681 I CB -0.244 37.527 38.000 -0.381 0.000 1.079 681 I HN 0.532 nan 8.210 nan 0.000 0.425 682 H N -1.676 117.395 119.070 0.002 0.000 2.395 682 H HA -0.050 4.504 4.556 -0.003 0.000 0.299 682 H C 2.083 177.424 175.328 0.022 0.000 1.070 682 H CA 1.461 57.521 56.048 0.019 0.000 1.356 682 H CB -0.153 29.629 29.762 0.033 0.000 1.401 682 H HN 0.223 nan 8.280 nan 0.000 0.524 683 T N 0.526 115.147 114.554 0.110 0.000 2.812 683 T HA -0.134 4.215 4.350 -0.003 0.000 0.264 683 T C 1.953 176.681 174.700 0.048 0.000 1.042 683 T CA 1.410 63.555 62.100 0.076 0.000 1.140 683 T CB -0.045 68.851 68.868 0.046 0.000 0.870 683 T HN 0.167 nan 8.240 nan 0.000 0.445 684 K N 1.295 121.702 120.400 0.011 0.000 2.097 684 K HA -0.058 4.260 4.320 -0.003 0.000 0.206 684 K C 2.150 178.773 176.600 0.038 0.000 1.049 684 K CA 1.699 57.986 56.287 0.000 0.000 0.933 684 K CB -0.875 31.599 32.500 -0.044 0.000 0.717 684 K HN 0.208 nan 8.250 nan 0.000 0.442 685 T N 0.381 114.979 114.554 0.073 0.000 2.777 685 T HA -0.043 4.305 4.350 -0.003 0.000 0.266 685 T C 1.828 176.509 174.700 -0.031 0.000 1.040 685 T CA 1.295 63.460 62.100 0.109 0.000 1.141 685 T CB -0.504 68.453 68.868 0.148 0.000 0.868 685 T HN 0.395 nan 8.240 nan 0.000 0.444 686 A N 1.605 124.423 122.820 -0.003 0.000 1.883 686 A HA -0.099 4.220 4.320 -0.003 0.000 0.217 686 A C 2.351 179.965 177.584 0.050 0.000 1.186 686 A CA 1.696 53.745 52.037 0.019 0.000 0.624 686 A CB -0.789 18.354 19.000 0.238 0.000 0.822 686 A HN 0.442 nan 8.150 nan 0.000 0.444 687 M N -0.612 119.022 119.600 0.056 0.000 2.082 687 M HA -0.218 4.260 4.480 -0.003 0.000 0.258 687 M C 1.645 177.933 176.300 -0.021 0.000 1.069 687 M CA 1.990 57.313 55.300 0.038 0.000 1.102 687 M CB -0.565 32.040 32.600 0.010 0.000 1.336 687 M HN 0.349 nan 8.290 nan 0.000 0.404 688 D N 0.346 120.695 120.400 -0.086 0.000 2.103 688 D HA -0.085 4.553 4.640 -0.003 0.000 0.199 688 D C 1.866 178.059 176.300 -0.178 0.000 0.978 688 D CA 1.435 55.337 54.000 -0.162 0.000 0.829 688 D CB -0.357 40.277 40.800 -0.277 0.000 0.981 688 D HN 0.550 nan 8.370 nan 0.000 0.464 689 I N -2.553 117.858 120.570 -0.265 0.000 2.500 689 I HA -0.079 4.089 4.170 -0.003 0.000 0.252 689 I C 1.177 177.137 176.117 -0.261 0.000 1.142 689 I CA 1.029 62.133 61.300 -0.326 0.000 1.451 689 I CB -0.317 37.392 38.000 -0.486 0.000 1.093 689 I HN -0.241 nan 8.210 nan 0.000 0.430 690 F N 1.344 121.299 119.950 0.008 0.000 2.727 690 F HA 0.309 4.834 4.527 -0.003 0.000 0.302 690 F C 0.824 176.630 175.800 0.011 0.000 1.097 690 F CA -0.571 57.441 58.000 0.020 0.000 1.330 690 F CB -0.889 38.116 39.000 0.008 0.000 1.084 690 F HN 0.139 nan 8.300 nan 0.000 0.578 691 Q N 0.742 120.611 119.800 0.115 0.000 2.447 691 Q HA -0.133 4.205 4.340 -0.003 0.000 0.348 691 Q C -0.756 175.287 176.000 0.071 0.000 1.421 691 Q CA 0.563 56.404 55.803 0.063 0.000 0.978 691 Q CB -0.961 27.809 28.738 0.053 0.000 1.191 691 Q HN 0.351 nan 8.270 nan 0.000 0.371 692 V N -3.158 116.800 119.914 0.074 0.000 3.182 692 V HA 0.916 5.034 4.120 -0.003 0.000 0.308 692 V C 0.206 176.322 176.094 0.037 0.000 1.240 692 V CA -0.362 61.972 62.300 0.057 0.000 1.063 692 V CB 2.176 34.044 31.823 0.075 0.000 1.076 692 V HN 0.359 nan 8.190 nan 0.000 0.446 693 S N -0.646 115.069 115.700 0.025 0.000 2.681 693 S HA 0.349 4.817 4.470 -0.003 0.000 0.270 693 S C 0.952 175.564 174.600 0.020 0.000 1.209 693 S CA 0.525 58.733 58.200 0.014 0.000 0.988 693 S CB 1.125 64.330 63.200 0.008 0.000 1.006 693 S HN 1.117 nan 8.310 nan 0.000 0.558 694 E N 0.340 120.547 120.200 0.012 0.000 2.160 694 E HA -0.232 4.116 4.350 -0.003 0.000 0.195 694 E C 0.850 177.460 176.600 0.016 0.000 0.991 694 E CA 1.606 58.015 56.400 0.015 0.000 0.810 694 E CB -0.315 29.389 29.700 0.007 0.000 0.742 694 E HN 0.737 nan 8.360 nan 0.000 0.466 695 D N 0.572 120.979 120.400 0.011 0.000 2.144 695 D HA -0.173 4.465 4.640 -0.003 0.000 0.199 695 D C 1.396 177.702 176.300 0.010 0.000 0.984 695 D CA 1.473 55.478 54.000 0.008 0.000 0.834 695 D CB -0.048 40.755 40.800 0.005 0.000 0.955 695 D HN 0.481 nan 8.370 nan 0.000 0.465 696 E N 0.364 120.573 120.200 0.014 0.000 2.479 696 E HA 0.003 4.351 4.350 -0.003 0.000 0.193 696 E C 0.549 177.160 176.600 0.018 0.000 1.049 696 E CA -0.081 56.326 56.400 0.012 0.000 0.870 696 E CB 0.146 29.854 29.700 0.013 0.000 0.944 696 E HN 0.133 nan 8.360 nan 0.000 0.492 697 V N 1.972 121.905 119.914 0.032 0.000 2.455 697 V HA 0.201 4.319 4.120 -0.003 0.000 0.273 697 V C 0.177 176.282 176.094 0.020 0.000 1.045 697 V CA -0.185 62.142 62.300 0.046 0.000 0.976 697 V CB 0.865 32.740 31.823 0.088 0.000 0.993 697 V HN 0.276 nan 8.190 nan 0.000 0.475 698 T N 4.230 118.780 114.554 -0.007 0.000 2.881 698 T HA 0.544 4.892 4.350 -0.003 0.000 0.278 698 T C -1.656 173.038 174.700 -0.010 0.000 0.982 698 T CA -1.462 60.627 62.100 -0.019 0.000 0.989 698 T CB 1.208 70.049 68.868 -0.046 0.000 1.058 698 T HN 0.505 nan 8.240 nan 0.000 0.529 699 P HA -0.088 nan 4.420 nan 0.000 0.216 699 P C 1.440 178.733 177.300 -0.012 0.000 1.150 699 P CA 1.005 64.102 63.100 -0.005 0.000 0.837 699 P CB -0.061 31.633 31.700 -0.009 0.000 0.786 700 N N -1.176 117.505 118.700 -0.032 0.000 2.244 700 N HA -0.088 4.650 4.740 -0.003 0.000 0.183 700 N C 1.659 177.137 175.510 -0.052 0.000 1.016 700 N CA 0.873 53.898 53.050 -0.042 0.000 0.866 700 N CB -0.200 38.252 38.487 -0.057 0.000 0.980 700 N HN 0.101 nan 8.380 nan 0.000 0.430 701 M N 0.259 119.811 119.600 -0.080 0.000 2.132 701 M HA -0.115 4.363 4.480 -0.003 0.000 0.263 701 M C 2.394 178.802 176.300 0.180 0.000 1.065 701 M CA 1.181 56.445 55.300 -0.060 0.000 1.122 701 M CB -0.160 32.378 32.600 -0.104 0.000 1.365 701 M HN 0.081 nan 8.290 nan 0.000 0.411 702 R N 0.309 120.871 120.500 0.103 0.000 2.081 702 R HA -0.163 4.175 4.340 -0.003 0.000 0.235 702 R C 2.299 178.626 176.300 0.046 0.000 1.131 702 R CA 1.580 57.741 56.100 0.102 0.000 0.960 702 R CB -0.234 30.113 30.300 0.079 0.000 0.856 702 R HN 0.267 nan 8.270 nan 0.000 0.436 703 R N 0.416 120.923 120.500 0.012 0.000 2.105 703 R HA -0.172 4.166 4.340 -0.003 0.000 0.239 703 R C 2.018 178.299 176.300 -0.033 0.000 1.135 703 R CA 1.946 58.028 56.100 -0.030 0.000 0.967 703 R CB -0.040 30.245 30.300 -0.025 0.000 0.861 703 R HN 0.426 nan 8.270 nan 0.000 0.442 704 Q N -0.794 119.013 119.800 0.012 0.000 2.137 704 Q HA -0.005 4.333 4.340 -0.003 0.000 0.198 704 Q C 2.058 178.012 176.000 -0.077 0.000 0.960 704 Q CA 1.113 56.910 55.803 -0.010 0.000 0.847 704 Q CB 0.122 28.873 28.738 0.022 0.000 0.915 704 Q HN 0.415 nan 8.270 nan 0.000 0.448 705 A N 1.583 124.393 122.820 -0.016 0.000 1.969 705 A HA -0.193 4.125 4.320 -0.003 0.000 0.218 705 A C 1.996 179.568 177.584 -0.020 0.000 1.169 705 A CA 1.485 53.484 52.037 -0.063 0.000 0.635 705 A CB -0.295 18.707 19.000 0.004 0.000 0.810 705 A HN 0.204 nan 8.150 nan 0.000 0.445 706 K N -0.046 120.297 120.400 -0.096 0.000 2.097 706 K HA -0.015 4.303 4.320 -0.003 0.000 0.205 706 K C 2.044 178.563 176.600 -0.136 0.000 1.050 706 K CA 1.254 57.335 56.287 -0.343 0.000 0.938 706 K CB -0.348 31.822 32.500 -0.550 0.000 0.718 706 K HN 0.305 nan 8.250 nan 0.000 0.442 707 A N 0.555 123.330 122.820 -0.075 0.000 1.933 707 A HA -0.087 4.231 4.320 -0.003 0.000 0.218 707 A C 2.197 179.827 177.584 0.077 0.000 1.175 707 A CA 1.599 53.636 52.037 0.000 0.000 0.628 707 A CB -0.542 18.456 19.000 -0.004 0.000 0.814 707 A HN 0.177 nan 8.150 nan 0.000 0.444 708 V N 0.784 120.703 119.914 0.009 0.000 2.453 708 V HA -0.198 3.920 4.120 -0.003 0.000 0.247 708 V C 2.222 178.284 176.094 -0.053 0.000 1.048 708 V CA 1.931 64.216 62.300 -0.024 0.000 1.049 708 V CB -0.871 30.900 31.823 -0.088 0.000 0.672 708 V HN 0.535 nan 8.190 nan 0.000 0.457 709 N N -0.072 118.637 118.700 0.014 0.000 2.171 709 N HA -0.127 4.611 4.740 -0.003 0.000 0.184 709 N C 1.704 177.252 175.510 0.063 0.000 1.021 709 N CA 1.439 54.509 53.050 0.033 0.000 0.854 709 N CB -0.451 38.163 38.487 0.211 0.000 0.994 709 N HN 0.524 nan 8.380 nan 0.000 0.426 710 F N 1.520 121.466 119.950 -0.006 0.000 2.095 710 F HA -0.070 4.455 4.527 -0.003 0.000 0.298 710 F C 2.163 178.033 175.800 0.117 0.000 1.104 710 F CA 1.839 59.873 58.000 0.056 0.000 1.232 710 F CB -0.648 38.415 39.000 0.104 0.000 0.987 710 F HN 0.002 nan 8.300 nan 0.000 0.475 711 G N 1.003 110.038 108.800 0.392 0.000 2.394 711 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.214 711 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.214 711 G C 1.711 176.650 174.900 0.065 0.000 1.176 711 G CA 0.730 46.017 45.100 0.312 0.000 0.786 711 G HN 0.352 nan 8.290 nan 0.000 0.533 712 I N 0.999 121.521 120.570 -0.081 0.000 2.103 712 I HA -0.238 3.930 4.170 -0.003 0.000 0.241 712 I C 2.937 178.950 176.117 -0.174 0.000 1.036 712 I CA 1.111 62.283 61.300 -0.213 0.000 1.300 712 I CB -0.956 36.800 38.000 -0.407 0.000 1.010 712 I HN 0.066 nan 8.210 nan 0.000 0.406 713 V N 0.836 120.572 119.914 -0.296 0.000 2.232 713 V HA -0.328 3.790 4.120 -0.003 0.000 0.251 713 V C 1.308 177.211 176.094 -0.319 0.000 1.048 713 V CA 2.211 64.248 62.300 -0.439 0.000 1.029 713 V CB -1.152 30.122 31.823 -0.916 0.000 0.658 713 V HN 0.427 nan 8.190 nan 0.000 0.464 714 Y N 1.300 121.532 120.300 -0.114 0.000 2.990 714 Y HA 0.403 4.951 4.550 -0.003 0.000 0.360 714 Y C 1.476 177.379 175.900 0.005 0.000 1.130 714 Y CA 0.233 58.299 58.100 -0.057 0.000 2.047 714 Y CB -1.333 37.069 38.460 -0.096 0.000 2.189 714 Y HN 0.446 nan 8.280 nan 0.000 0.406 715 G N 1.265 110.140 108.800 0.125 0.000 2.186 715 G HA2 -0.403 3.555 3.960 -0.003 0.000 0.266 715 G HA3 -0.403 3.555 3.960 -0.003 0.000 0.266 715 G C 0.404 175.376 174.900 0.120 0.000 0.982 715 G CA 0.126 45.300 45.100 0.124 0.000 0.670 715 G HN 0.860 nan 8.290 nan 0.000 0.533 716 I N 0.081 120.710 120.570 0.098 0.000 7.277 716 I HA -0.171 3.997 4.170 -0.003 0.000 0.126 716 I C 0.521 176.717 176.117 0.133 0.000 1.720 716 I CA 0.699 62.049 61.300 0.084 0.000 2.268 716 I CB -1.091 36.918 38.000 0.015 0.000 3.404 716 I HN 0.911 nan 8.210 nan 0.000 0.234 717 S N 4.986 120.768 115.700 0.137 0.000 2.439 717 S HA 0.261 4.729 4.470 -0.003 0.000 0.282 717 S C 1.413 176.170 174.600 0.262 0.000 1.170 717 S CA -0.080 58.212 58.200 0.154 0.000 1.054 717 S CB 0.441 63.663 63.200 0.037 0.000 0.956 717 S HN 0.680 nan 8.310 nan 0.000 0.490 718 D N 4.887 125.519 120.400 0.387 0.000 2.264 718 D HA -0.173 4.465 4.640 -0.003 0.000 0.208 718 D C 0.880 177.330 176.300 0.251 0.000 0.966 718 D CA 1.154 55.318 54.000 0.273 0.000 0.864 718 D CB -0.255 40.638 40.800 0.155 0.000 0.933 718 D HN 0.691 nan 8.370 nan 0.000 0.499 719 Y N 1.728 122.066 120.300 0.064 0.000 2.184 719 Y HA 0.179 4.727 4.550 -0.003 0.000 0.290 719 Y C 3.022 178.947 175.900 0.042 0.000 1.129 719 Y CA 0.611 58.741 58.100 0.050 0.000 1.144 719 Y CB -1.240 37.249 38.460 0.049 0.000 0.995 719 Y HN 0.103 nan 8.280 nan 0.000 0.513 720 G N -0.032 108.918 108.800 0.250 0.000 2.443 720 G HA2 -0.164 3.795 3.960 -0.003 0.000 0.219 720 G HA3 -0.164 3.795 3.960 -0.003 0.000 0.219 720 G C 1.670 176.656 174.900 0.142 0.000 1.131 720 G CA 0.770 45.955 45.100 0.141 0.000 0.775 720 G HN 0.312 nan 8.290 nan 0.000 0.547 721 L N 1.525 122.848 121.223 0.167 0.000 1.988 721 L HA 0.199 4.537 4.340 -0.003 0.000 0.207 721 L C 3.074 180.026 176.870 0.137 0.000 1.071 721 L CA 2.271 57.209 54.840 0.163 0.000 0.744 721 L CB -1.001 41.166 42.059 0.179 0.000 0.893 721 L HN 0.205 nan 8.230 nan 0.000 0.433 722 A N -0.840 122.048 122.820 0.113 0.000 1.958 722 A HA -0.360 3.959 4.320 -0.003 0.000 0.221 722 A C 2.278 179.903 177.584 0.068 0.000 1.178 722 A CA 2.324 54.403 52.037 0.070 0.000 0.642 722 A CB -0.847 18.167 19.000 0.024 0.000 0.816 722 A HN 0.705 nan 8.150 nan 0.000 0.453 723 Q N -0.303 119.542 119.800 0.076 0.000 2.187 723 Q HA -0.091 4.247 4.340 -0.003 0.000 0.199 723 Q C 1.686 177.717 176.000 0.051 0.000 0.957 723 Q CA 1.774 57.613 55.803 0.060 0.000 0.857 723 Q CB -0.237 28.537 28.738 0.061 0.000 0.929 723 Q HN 0.611 nan 8.270 nan 0.000 0.453 724 N N -0.099 118.636 118.700 0.058 0.000 2.171 724 N HA -0.046 4.692 4.740 -0.003 0.000 0.184 724 N C 1.153 176.685 175.510 0.035 0.000 1.021 724 N CA 1.120 54.186 53.050 0.027 0.000 0.854 724 N CB -0.062 38.439 38.487 0.023 0.000 0.994 724 N HN 0.303 nan 8.380 nan 0.000 0.426 725 L N 0.496 121.767 121.223 0.080 0.000 2.591 725 L HA 0.085 4.423 4.340 -0.003 0.000 0.228 725 L C 0.212 177.133 176.870 0.086 0.000 1.133 725 L CA -0.061 54.843 54.840 0.107 0.000 0.880 725 L CB -0.488 41.699 42.059 0.214 0.000 1.033 725 L HN 0.181 nan 8.230 nan 0.000 0.450 726 N N 1.726 120.464 118.700 0.063 0.000 2.705 726 N HA -0.228 4.510 4.740 -0.003 0.000 0.255 726 N C -0.487 175.051 175.510 0.045 0.000 1.008 726 N CA 0.817 53.896 53.050 0.049 0.000 0.742 726 N CB -1.047 37.465 38.487 0.043 0.000 0.906 726 N HN 0.614 nan 8.380 nan 0.000 0.541 727 I N -3.684 116.911 120.570 0.041 0.000 3.239 727 I HA 0.652 4.820 4.170 -0.003 0.000 0.314 727 I C 0.564 176.670 176.117 -0.018 0.000 1.126 727 I CA -0.968 60.338 61.300 0.010 0.000 0.973 727 I CB 1.763 39.764 38.000 0.002 0.000 1.252 727 I HN 0.149 nan 8.210 nan 0.000 0.463 728 S N 1.300 116.970 115.700 -0.050 0.000 2.603 728 S HA 0.349 4.817 4.470 -0.003 0.000 0.268 728 S C 0.908 175.457 174.600 -0.086 0.000 1.317 728 S CA -0.551 57.614 58.200 -0.059 0.000 1.012 728 S CB 1.533 64.696 63.200 -0.063 0.000 0.926 728 S HN 0.785 nan 8.310 nan 0.000 0.539 729 R N 0.875 121.320 120.500 -0.092 0.000 2.081 729 R HA -0.112 4.226 4.340 -0.003 0.000 0.235 729 R C 2.157 178.377 176.300 -0.133 0.000 1.131 729 R CA 1.870 57.892 56.100 -0.131 0.000 0.960 729 R CB -0.618 29.567 30.300 -0.191 0.000 0.856 729 R HN 0.849 nan 8.270 nan 0.000 0.436 730 K N 1.211 121.541 120.400 -0.117 0.000 2.211 730 K HA -0.152 4.167 4.320 -0.003 0.000 0.204 730 K C 1.483 178.004 176.600 -0.132 0.000 1.047 730 K CA 1.685 57.910 56.287 -0.105 0.000 0.935 730 K CB 0.054 32.505 32.500 -0.081 0.000 0.728 730 K HN 0.283 nan 8.250 nan 0.000 0.452 731 E N -0.515 119.575 120.200 -0.183 0.000 2.102 731 E HA 0.007 4.355 4.350 -0.003 0.000 0.190 731 E C 2.027 178.332 176.600 -0.490 0.000 0.971 731 E CA 0.649 56.852 56.400 -0.328 0.000 0.821 731 E CB -0.098 29.407 29.700 -0.325 0.000 0.777 731 E HN 0.425 nan 8.360 nan 0.000 0.460 732 A N 1.877 124.523 122.820 -0.289 0.000 1.877 732 A HA -0.132 4.186 4.320 -0.003 0.000 0.216 732 A C 2.428 179.985 177.584 -0.046 0.000 1.186 732 A CA 1.774 53.730 52.037 -0.136 0.000 0.620 732 A CB -0.675 18.321 19.000 -0.007 0.000 0.822 732 A HN 0.272 nan 8.150 nan 0.000 0.443 733 A N -0.712 122.074 122.820 -0.056 0.000 2.019 733 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 733 A C 1.935 179.536 177.584 0.028 0.000 1.164 733 A CA 1.724 53.766 52.037 0.009 0.000 0.644 733 A CB -0.457 18.534 19.000 -0.015 0.000 0.805 733 A HN 0.659 nan 8.150 nan 0.000 0.449 734 E N -1.318 118.853 120.200 -0.048 0.000 2.107 734 E HA -0.107 4.241 4.350 -0.003 0.000 0.191 734 E C 1.530 178.204 176.600 0.124 0.000 0.982 734 E CA 0.772 57.168 56.400 -0.006 0.000 0.809 734 E CB -0.144 29.502 29.700 -0.091 0.000 0.756 734 E HN 0.609 nan 8.360 nan 0.000 0.459 735 F N 0.651 120.634 119.950 0.055 0.000 2.102 735 F HA -0.154 4.371 4.527 -0.003 0.000 0.298 735 F C 2.136 177.942 175.800 0.010 0.000 1.105 735 F CA 0.783 58.806 58.000 0.038 0.000 1.239 735 F CB -0.779 38.248 39.000 0.046 0.000 0.991 735 F HN 0.027 nan 8.300 nan 0.000 0.474 736 I N 0.040 120.727 120.570 0.195 0.000 2.163 736 I HA -0.295 3.873 4.170 -0.003 0.000 0.243 736 I C 2.566 178.694 176.117 0.018 0.000 1.085 736 I CA 1.676 62.980 61.300 0.006 0.000 1.347 736 I CB -0.505 37.514 38.000 0.032 0.000 1.044 736 I HN 0.155 nan 8.210 nan 0.000 0.408 737 E N 0.700 120.994 120.200 0.156 0.000 2.110 737 E HA -0.229 4.119 4.350 -0.003 0.000 0.193 737 E C 2.276 178.989 176.600 0.188 0.000 0.988 737 E CA 0.953 57.487 56.400 0.223 0.000 0.804 737 E CB 0.105 29.911 29.700 0.177 0.000 0.745 737 E HN 0.342 nan 8.360 nan 0.000 0.458 738 R N -0.379 120.211 120.500 0.149 0.000 2.115 738 R HA -0.122 4.216 4.340 -0.003 0.000 0.226 738 R C 2.150 178.493 176.300 0.072 0.000 1.100 738 R CA 0.802 56.962 56.100 0.100 0.000 0.980 738 R CB -0.687 29.669 30.300 0.092 0.000 0.875 738 R HN 0.351 nan 8.270 nan 0.000 0.445 739 Y N 0.493 120.775 120.300 -0.030 0.000 2.145 739 Y HA -0.209 4.339 4.550 -0.003 0.000 0.286 739 Y C 1.824 177.792 175.900 0.113 0.000 1.145 739 Y CA 1.505 59.601 58.100 -0.008 0.000 1.148 739 Y CB -0.349 37.989 38.460 -0.204 0.000 0.981 739 Y HN -0.150 nan 8.280 nan 0.000 0.507 740 F N 0.904 121.076 119.950 0.369 0.000 2.365 740 F HA -0.111 4.414 4.527 -0.003 0.000 0.300 740 F C 2.168 178.026 175.800 0.098 0.000 1.090 740 F CA 1.305 59.464 58.000 0.265 0.000 1.408 740 F CB -0.707 38.432 39.000 0.231 0.000 1.060 740 F HN 0.217 nan 8.300 nan 0.000 0.534 741 E N -0.731 119.590 120.200 0.201 0.000 2.072 741 E HA -0.109 4.239 4.350 -0.003 0.000 0.190 741 E C 2.252 178.811 176.600 -0.068 0.000 0.982 741 E CA 1.331 57.772 56.400 0.069 0.000 0.803 741 E CB -0.191 29.535 29.700 0.043 0.000 0.755 741 E HN 0.194 nan 8.360 nan 0.000 0.453 742 S N 0.123 115.698 115.700 -0.207 0.000 2.436 742 S HA 0.018 4.486 4.470 -0.003 0.000 0.228 742 S C 0.336 174.430 174.600 -0.842 0.000 1.014 742 S CA 0.628 58.496 58.200 -0.554 0.000 0.950 742 S CB 0.130 62.878 63.200 -0.755 0.000 0.784 742 S HN 0.106 nan 8.310 nan 0.000 0.504 743 F N 1.508 121.342 119.950 -0.194 0.000 2.523 743 F HA 0.361 4.886 4.527 -0.003 0.000 0.322 743 F C -1.878 173.993 175.800 0.118 0.000 1.361 743 F CA -2.422 55.515 58.000 -0.106 0.000 1.151 743 F CB 1.056 39.868 39.000 -0.313 0.000 1.391 743 F HN -0.018 nan 8.300 nan 0.000 0.566 744 P HA -0.158 nan 4.420 nan 0.000 0.216 744 P C 1.793 179.186 177.300 0.155 0.000 1.150 744 P CA 1.657 64.847 63.100 0.150 0.000 0.837 744 P CB 0.304 32.042 31.700 0.064 0.000 0.786 745 G N 0.231 109.131 108.800 0.166 0.000 2.418 745 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.217 745 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.217 745 G C 1.746 176.777 174.900 0.219 0.000 1.158 745 G CA 0.674 45.867 45.100 0.155 0.000 0.771 745 G HN 0.183 nan 8.290 nan 0.000 0.545 746 V N 0.719 120.824 119.914 0.319 0.000 2.427 746 V HA -0.127 3.991 4.120 -0.003 0.000 0.248 746 V C 2.664 178.989 176.094 0.386 0.000 1.051 746 V CA 2.103 64.652 62.300 0.414 0.000 1.048 746 V CB -0.299 31.864 31.823 0.565 0.000 0.666 746 V HN 0.406 nan 8.190 nan 0.000 0.456 747 K N 0.195 120.757 120.400 0.270 0.000 2.025 747 K HA -0.197 4.121 4.320 -0.003 0.000 0.207 747 K C 2.452 178.946 176.600 -0.177 0.000 1.049 747 K CA 1.426 57.545 56.287 -0.280 0.000 0.933 747 K CB -0.163 32.139 32.500 -0.330 0.000 0.714 747 K HN 0.257 nan 8.250 nan 0.000 0.438 748 R N -0.205 120.284 120.500 -0.019 0.000 2.081 748 R HA -0.196 4.142 4.340 -0.003 0.000 0.235 748 R C 2.383 178.685 176.300 0.002 0.000 1.131 748 R CA 1.791 57.882 56.100 -0.015 0.000 0.960 748 R CB -0.471 29.847 30.300 0.030 0.000 0.856 748 R HN 0.339 nan 8.270 nan 0.000 0.436 749 Y N 0.831 121.125 120.300 -0.009 0.000 2.181 749 Y HA -0.237 4.311 4.550 -0.003 0.000 0.288 749 Y C 2.131 178.022 175.900 -0.014 0.000 1.146 749 Y CA 1.686 59.785 58.100 -0.003 0.000 1.164 749 Y CB -0.212 38.264 38.460 0.026 0.000 0.982 749 Y HN -0.021 nan 8.280 nan 0.000 0.515 750 M N 0.643 120.084 119.600 -0.266 0.000 2.108 750 M HA -0.199 4.279 4.480 -0.003 0.000 0.261 750 M C 1.956 178.076 176.300 -0.301 0.000 1.066 750 M CA 1.757 56.856 55.300 -0.335 0.000 1.107 750 M CB -1.207 31.341 32.600 -0.086 0.000 1.356 750 M HN 0.441 nan 8.290 nan 0.000 0.406 751 E N 0.074 120.135 120.200 -0.231 0.000 2.028 751 E HA -0.165 4.183 4.350 -0.003 0.000 0.191 751 E C 1.846 178.344 176.600 -0.170 0.000 0.988 751 E CA 1.030 57.326 56.400 -0.173 0.000 0.799 751 E CB -0.205 29.411 29.700 -0.141 0.000 0.755 751 E HN 0.469 nan 8.360 nan 0.000 0.447 752 N N 0.879 119.476 118.700 -0.172 0.000 2.166 752 N HA -0.149 4.590 4.740 -0.003 0.000 0.186 752 N C 1.749 177.145 175.510 -0.190 0.000 1.019 752 N CA 0.680 53.644 53.050 -0.143 0.000 0.856 752 N CB -0.152 38.284 38.487 -0.086 0.000 0.993 752 N HN 0.114 nan 8.380 nan 0.000 0.426 753 I N 0.129 120.499 120.570 -0.334 0.000 2.353 753 I HA -0.105 4.063 4.170 -0.003 0.000 0.248 753 I C 1.767 177.750 176.117 -0.223 0.000 1.119 753 I CA 0.675 61.778 61.300 -0.329 0.000 1.417 753 I CB -0.098 37.530 38.000 -0.621 0.000 1.078 753 I HN -0.151 nan 8.210 nan 0.000 0.421 754 V N 0.385 120.174 119.914 -0.208 0.000 2.427 754 V HA -0.272 3.846 4.120 -0.003 0.000 0.248 754 V C 2.478 178.503 176.094 -0.115 0.000 1.051 754 V CA 1.882 64.098 62.300 -0.140 0.000 1.048 754 V CB -0.761 30.994 31.823 -0.114 0.000 0.666 754 V HN 0.472 nan 8.190 nan 0.000 0.456 755 Q N 0.387 120.118 119.800 -0.115 0.000 2.084 755 Q HA -0.203 4.135 4.340 -0.003 0.000 0.202 755 Q C 2.176 178.115 176.000 -0.101 0.000 0.978 755 Q CA 1.874 57.622 55.803 -0.091 0.000 0.844 755 Q CB -0.385 28.305 28.738 -0.081 0.000 0.898 755 Q HN 0.656 nan 8.270 nan 0.000 0.426 756 E N -0.847 119.279 120.200 -0.123 0.000 2.077 756 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 756 E C 1.727 178.215 176.600 -0.187 0.000 0.989 756 E CA 0.976 57.289 56.400 -0.146 0.000 0.800 756 E CB -0.113 29.499 29.700 -0.147 0.000 0.746 756 E HN 0.453 nan 8.360 nan 0.000 0.452 757 A N 1.078 123.795 122.820 -0.171 0.000 1.933 757 A HA -0.218 4.100 4.320 -0.003 0.000 0.218 757 A C 2.018 179.527 177.584 -0.125 0.000 1.175 757 A CA 1.653 53.588 52.037 -0.169 0.000 0.628 757 A CB -0.235 18.691 19.000 -0.122 0.000 0.814 757 A HN 0.040 nan 8.150 nan 0.000 0.444 758 K N -0.755 119.586 120.400 -0.098 0.000 2.025 758 K HA -0.112 4.206 4.320 -0.003 0.000 0.207 758 K C 2.449 179.011 176.600 -0.063 0.000 1.049 758 K CA 1.399 57.648 56.287 -0.064 0.000 0.933 758 K CB -0.180 32.288 32.500 -0.054 0.000 0.714 758 K HN 0.549 nan 8.250 nan 0.000 0.438 759 Q N 1.055 120.805 119.800 -0.084 0.000 2.046 759 Q HA -0.175 4.163 4.340 -0.003 0.000 0.200 759 Q C 1.587 177.536 176.000 -0.085 0.000 0.975 759 Q CA 1.787 57.545 55.803 -0.074 0.000 0.836 759 Q CB 0.143 28.833 28.738 -0.079 0.000 0.896 759 Q HN 0.199 nan 8.270 nan 0.000 0.428 760 K N -1.719 118.579 120.400 -0.171 0.000 2.211 760 K HA 0.043 4.361 4.320 -0.003 0.000 0.201 760 K C 1.165 177.700 176.600 -0.108 0.000 1.052 760 K CA 0.705 56.851 56.287 -0.236 0.000 0.973 760 K CB 0.338 32.447 32.500 -0.652 0.000 0.766 760 K HN 0.462 nan 8.250 nan 0.000 0.466 761 G N 0.352 109.093 108.800 -0.098 0.000 2.195 761 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.224 761 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.224 761 G C -0.215 174.794 174.900 0.182 0.000 0.990 761 G CA 0.334 45.503 45.100 0.115 0.000 0.639 761 G HN 0.350 nan 8.290 nan 0.000 0.514 762 Y N -1.659 118.606 120.300 -0.059 0.000 2.689 762 Y HA 0.755 5.303 4.550 -0.003 0.000 0.333 762 Y C -0.343 175.463 175.900 -0.158 0.000 1.208 762 Y CA -1.303 56.676 58.100 -0.201 0.000 1.055 762 Y CB 0.952 39.044 38.460 -0.614 0.000 1.304 762 Y HN 0.977 nan 8.280 nan 0.000 0.455 763 V N -0.732 119.155 119.914 -0.045 0.000 2.960 763 V HA 0.994 5.112 4.120 -0.003 0.000 0.315 763 V C -0.394 175.750 176.094 0.084 0.000 1.087 763 V CA -0.167 62.105 62.300 -0.047 0.000 0.982 763 V CB 1.272 33.072 31.823 -0.040 0.000 1.039 763 V HN 1.358 nan 8.190 nan 0.000 0.437 764 T N -0.502 114.103 114.554 0.085 0.000 2.907 764 T HA 0.814 5.162 4.350 -0.003 0.000 0.290 764 T C 0.050 174.794 174.700 0.073 0.000 1.066 764 T CA 0.003 62.163 62.100 0.101 0.000 1.012 764 T CB 1.715 70.684 68.868 0.168 0.000 1.184 764 T HN 1.439 nan 8.240 nan 0.000 0.522 765 T N -0.376 114.209 114.554 0.052 0.000 2.910 765 T HA 0.473 4.821 4.350 -0.003 0.000 0.279 765 T C 1.232 175.928 174.700 -0.007 0.000 0.989 765 T CA -0.954 61.156 62.100 0.016 0.000 0.968 765 T CB 0.531 69.390 68.868 -0.016 0.000 1.135 765 T HN 0.297 nan 8.240 nan 0.000 0.562 766 L N -0.018 121.176 121.223 -0.049 0.000 2.021 766 L HA 0.031 4.369 4.340 -0.003 0.000 0.215 766 L C 2.047 178.774 176.870 -0.238 0.000 1.074 766 L CA 1.731 56.513 54.840 -0.096 0.000 0.760 766 L CB -1.274 40.719 42.059 -0.109 0.000 0.889 766 L HN 0.672 nan 8.230 nan 0.000 0.433 767 L N -0.956 120.128 121.223 -0.232 0.000 2.653 767 L HA 0.072 4.410 4.340 -0.003 0.000 0.232 767 L C 0.193 176.862 176.870 -0.336 0.000 1.169 767 L CA -0.084 54.550 54.840 -0.343 0.000 0.951 767 L CB -0.475 41.483 42.059 -0.169 0.000 1.181 767 L HN 0.437 nan 8.230 nan 0.000 0.460 768 H N -1.518 117.547 119.070 -0.008 0.000 3.132 768 H HA -0.158 4.396 4.556 -0.003 0.000 0.237 768 H C 0.946 176.251 175.328 -0.038 0.000 1.189 768 H CA 0.453 56.494 56.048 -0.013 0.000 1.129 768 H CB -1.325 28.430 29.762 -0.011 0.000 1.225 768 H HN 0.420 nan 8.280 nan 0.000 0.323 769 R N 1.087 121.608 120.500 0.036 0.000 2.694 769 R HA 0.374 4.712 4.340 -0.003 0.000 0.268 769 R C 0.561 176.838 176.300 -0.039 0.000 1.061 769 R CA -0.062 56.023 56.100 -0.024 0.000 1.133 769 R CB 0.838 31.114 30.300 -0.040 0.000 1.020 769 R HN 0.320 nan 8.270 nan 0.000 0.475 770 R N 2.018 122.450 120.500 -0.115 0.000 2.744 770 R HA 0.378 4.716 4.340 -0.003 0.000 0.279 770 R C -1.419 174.763 176.300 -0.196 0.000 0.977 770 R CA -0.806 55.191 56.100 -0.171 0.000 0.906 770 R CB 1.509 31.599 30.300 -0.350 0.000 1.197 770 R HN 0.650 nan 8.270 nan 0.000 0.463 771 R N 3.535 123.933 120.500 -0.169 0.000 2.502 771 R HA 0.247 4.585 4.340 -0.003 0.000 0.298 771 R C -1.587 174.646 176.300 -0.112 0.000 1.018 771 R CA -0.544 55.488 56.100 -0.114 0.000 0.899 771 R CB 0.947 31.215 30.300 -0.053 0.000 1.181 771 R HN 0.553 nan 8.270 nan 0.000 0.444 772 Y N 4.016 124.342 120.300 0.043 0.000 2.346 772 Y HA 0.241 4.789 4.550 -0.003 0.000 0.330 772 Y C 0.424 176.335 175.900 0.018 0.000 1.178 772 Y CA -0.100 58.045 58.100 0.076 0.000 1.331 772 Y CB 1.067 39.548 38.460 0.035 0.000 1.253 772 Y HN 0.412 nan 8.280 nan 0.000 0.529 773 L N 6.296 127.612 121.223 0.155 0.000 2.556 773 L HA 0.267 4.605 4.340 -0.003 0.000 0.243 773 L C -1.700 175.196 176.870 0.042 0.000 1.331 773 L CA -1.383 53.484 54.840 0.044 0.000 0.927 773 L CB 1.051 43.099 42.059 -0.018 0.000 1.219 773 L HN 0.513 nan 8.230 nan 0.000 0.490 774 P HA -0.174 nan 4.420 nan 0.000 0.216 774 P C 0.506 177.810 177.300 0.005 0.000 1.150 774 P CA 1.228 64.347 63.100 0.031 0.000 0.837 774 P CB 0.416 32.129 31.700 0.021 0.000 0.786 775 D N -0.524 119.868 120.400 -0.014 0.000 2.378 775 D HA -0.032 4.606 4.640 -0.003 0.000 0.222 775 D C 1.778 178.062 176.300 -0.026 0.000 0.980 775 D CA 0.283 54.270 54.000 -0.021 0.000 0.907 775 D CB -0.761 40.017 40.800 -0.037 0.000 0.899 775 D HN 0.241 nan 8.370 nan 0.000 0.527 776 I N 0.818 121.370 120.570 -0.029 0.000 3.083 776 I HA -0.166 4.002 4.170 -0.003 0.000 0.273 776 I C 1.335 177.438 176.117 -0.023 0.000 1.297 776 I CA 1.029 62.308 61.300 -0.034 0.000 1.452 776 I CB 0.063 38.038 38.000 -0.040 0.000 1.078 776 I HN 0.038 nan 8.210 nan 0.000 0.484 777 T N -3.835 110.712 114.554 -0.012 0.000 3.054 777 T HA 0.121 4.469 4.350 -0.003 0.000 0.255 777 T C 0.837 175.539 174.700 0.004 0.000 1.035 777 T CA -0.229 61.869 62.100 -0.003 0.000 0.941 777 T CB -0.025 68.844 68.868 0.002 0.000 1.026 777 T HN 0.122 nan 8.240 nan 0.000 0.533 778 S N 0.976 116.676 115.700 0.001 0.000 2.558 778 S HA 0.221 4.689 4.470 -0.003 0.000 0.288 778 S C 0.992 175.605 174.600 0.023 0.000 1.318 778 S CA -0.469 57.738 58.200 0.011 0.000 1.056 778 S CB 0.557 63.762 63.200 0.007 0.000 0.853 778 S HN 0.383 nan 8.310 nan 0.000 0.505 779 R N 2.254 122.775 120.500 0.034 0.000 2.334 779 R HA 0.257 4.595 4.340 -0.003 0.000 0.220 779 R C 0.092 176.436 176.300 0.074 0.000 0.917 779 R CA -0.034 56.097 56.100 0.051 0.000 1.073 779 R CB -0.128 30.198 30.300 0.043 0.000 1.056 779 R HN 0.536 nan 8.270 nan 0.000 0.506 780 N N 0.348 119.088 118.700 0.067 0.000 2.426 780 N HA -0.052 4.686 4.740 -0.003 0.000 0.257 780 N C 0.464 176.039 175.510 0.108 0.000 1.002 780 N CA -0.193 52.912 53.050 0.092 0.000 0.942 780 N CB 0.499 39.026 38.487 0.066 0.000 1.112 780 N HN -0.053 nan 8.380 nan 0.000 0.499 781 F N 5.191 125.161 119.950 0.035 0.000 2.063 781 F HA -0.264 4.261 4.527 -0.003 0.000 0.298 781 F C 1.624 177.444 175.800 0.032 0.000 1.109 781 F CA 1.791 59.815 58.000 0.040 0.000 1.212 781 F CB -0.124 38.907 39.000 0.052 0.000 0.973 781 F HN 0.535 nan 8.300 nan 0.000 0.480 782 N N 0.350 119.056 118.700 0.010 0.000 2.058 782 N HA -0.161 4.577 4.740 -0.003 0.000 0.191 782 N C 2.120 177.564 175.510 -0.109 0.000 1.037 782 N CA 1.798 54.785 53.050 -0.105 0.000 0.848 782 N CB -0.923 37.589 38.487 0.041 0.000 1.021 782 N HN 0.251 nan 8.380 nan 0.000 0.422 783 V N 1.680 121.583 119.914 -0.019 0.000 2.287 783 V HA -0.226 3.892 4.120 -0.003 0.000 0.248 783 V C 2.605 178.689 176.094 -0.017 0.000 1.053 783 V CA 1.695 64.007 62.300 0.019 0.000 1.027 783 V CB -0.441 31.399 31.823 0.028 0.000 0.646 783 V HN 0.334 nan 8.190 nan 0.000 0.447 784 R N -0.233 120.224 120.500 -0.072 0.000 2.081 784 R HA -0.149 4.189 4.340 -0.003 0.000 0.235 784 R C 2.464 178.682 176.300 -0.136 0.000 1.131 784 R CA 1.867 57.913 56.100 -0.090 0.000 0.960 784 R CB -0.300 29.948 30.300 -0.086 0.000 0.856 784 R HN 0.516 nan 8.270 nan 0.000 0.436 785 S N 0.620 116.152 115.700 -0.280 0.000 2.370 785 S HA -0.151 4.317 4.470 -0.003 0.000 0.226 785 S C 1.472 176.038 174.600 -0.058 0.000 1.033 785 S CA 1.181 59.199 58.200 -0.304 0.000 1.011 785 S CB -0.447 62.376 63.200 -0.628 0.000 0.852 785 S HN 0.342 nan 8.310 nan 0.000 0.457 786 F N 2.806 122.636 119.950 -0.199 0.000 2.102 786 F HA -0.076 4.449 4.527 -0.003 0.000 0.298 786 F C 2.493 178.244 175.800 -0.083 0.000 1.105 786 F CA 0.843 58.767 58.000 -0.126 0.000 1.239 786 F CB -1.352 37.589 39.000 -0.098 0.000 0.991 786 F HN 0.194 nan 8.300 nan 0.000 0.474 787 A N -0.128 122.696 122.820 0.007 0.000 1.940 787 A HA -0.233 4.085 4.320 -0.003 0.000 0.219 787 A C 2.168 179.721 177.584 -0.052 0.000 1.176 787 A CA 1.874 53.844 52.037 -0.111 0.000 0.631 787 A CB -0.889 18.058 19.000 -0.089 0.000 0.814 787 A HN 0.529 nan 8.150 nan 0.000 0.446 788 E N -0.924 119.263 120.200 -0.023 0.000 2.150 788 E HA -0.112 4.236 4.350 -0.003 0.000 0.193 788 E C 2.306 178.911 176.600 0.009 0.000 0.985 788 E CA 0.747 57.130 56.400 -0.028 0.000 0.814 788 E CB -0.069 29.607 29.700 -0.041 0.000 0.752 788 E HN 0.530 nan 8.360 nan 0.000 0.466 789 R N -0.233 120.312 120.500 0.074 0.000 2.115 789 R HA 0.019 4.357 4.340 -0.003 0.000 0.226 789 R C 2.211 178.583 176.300 0.120 0.000 1.100 789 R CA 0.944 57.119 56.100 0.125 0.000 0.980 789 R CB 0.003 30.421 30.300 0.197 0.000 0.875 789 R HN 0.209 nan 8.270 nan 0.000 0.445 790 M N -0.518 119.126 119.600 0.072 0.000 2.200 790 M HA -0.058 4.420 4.480 -0.003 0.000 0.265 790 M C 2.387 178.684 176.300 -0.005 0.000 1.066 790 M CA 1.387 56.687 55.300 -0.001 0.000 1.127 790 M CB -0.102 32.402 32.600 -0.159 0.000 1.379 790 M HN 0.195 nan 8.290 nan 0.000 0.420 791 A N 0.511 123.316 122.820 -0.025 0.000 1.933 791 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 791 A C 2.095 179.664 177.584 -0.025 0.000 1.175 791 A CA 1.515 53.526 52.037 -0.043 0.000 0.628 791 A CB -0.515 18.438 19.000 -0.078 0.000 0.814 791 A HN 0.459 nan 8.150 nan 0.000 0.444 792 M N -0.918 118.676 119.600 -0.009 0.000 2.123 792 M HA -0.084 4.394 4.480 -0.003 0.000 0.263 792 M C 2.210 178.603 176.300 0.155 0.000 1.069 792 M CA 1.609 56.931 55.300 0.036 0.000 1.133 792 M CB -0.496 32.134 32.600 0.050 0.000 1.356 792 M HN 0.568 nan 8.290 nan 0.000 0.415 793 N N -0.229 118.533 118.700 0.104 0.000 2.300 793 N HA -0.100 4.638 4.740 -0.003 0.000 0.179 793 N C 1.400 176.946 175.510 0.060 0.000 1.016 793 N CA 1.392 54.491 53.050 0.082 0.000 0.876 793 N CB 0.175 38.724 38.487 0.103 0.000 0.979 793 N HN 0.238 nan 8.380 nan 0.000 0.432 794 T N 1.606 116.193 114.554 0.055 0.000 2.708 794 T HA -0.046 4.302 4.350 -0.003 0.000 0.266 794 T C -1.050 173.670 174.700 0.033 0.000 1.037 794 T CA 1.154 63.274 62.100 0.033 0.000 1.146 794 T CB -1.027 67.849 68.868 0.013 0.000 0.865 794 T HN 0.374 nan 8.240 nan 0.000 0.435 795 P HA 0.052 nan 4.420 nan 0.000 0.221 795 P C 1.156 178.463 177.300 0.011 0.000 1.145 795 P CA 0.822 63.959 63.100 0.060 0.000 0.795 795 P CB -0.140 31.646 31.700 0.143 0.000 0.775 796 I N -1.141 119.433 120.570 0.006 0.000 2.260 796 I HA -0.167 4.001 4.170 -0.003 0.000 0.237 796 I C 2.654 178.728 176.117 -0.072 0.000 1.075 796 I CA 1.135 62.400 61.300 -0.057 0.000 1.376 796 I CB -0.601 37.356 38.000 -0.072 0.000 1.107 796 I HN -0.102 nan 8.210 nan 0.000 0.420 797 Q N 0.912 120.680 119.800 -0.054 0.000 2.124 797 Q HA -0.166 4.172 4.340 -0.003 0.000 0.202 797 Q C 2.140 178.124 176.000 -0.028 0.000 0.977 797 Q CA 1.819 57.594 55.803 -0.046 0.000 0.850 797 Q CB -0.193 28.538 28.738 -0.010 0.000 0.901 797 Q HN 0.593 nan 8.270 nan 0.000 0.429 798 G N -0.587 108.204 108.800 -0.016 0.000 2.408 798 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.217 798 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.217 798 G C 1.451 176.330 174.900 -0.035 0.000 1.150 798 G CA 0.797 45.890 45.100 -0.012 0.000 0.776 798 G HN 0.287 nan 8.290 nan 0.000 0.542 799 S N 0.713 116.381 115.700 -0.054 0.000 2.406 799 S HA 0.115 4.583 4.470 -0.003 0.000 0.228 799 S C 2.717 177.244 174.600 -0.120 0.000 1.020 799 S CA 0.928 59.078 58.200 -0.083 0.000 0.965 799 S CB -0.169 62.979 63.200 -0.087 0.000 0.798 799 S HN 0.541 nan 8.310 nan 0.000 0.488 800 A N 1.401 124.145 122.820 -0.127 0.000 1.969 800 A HA 0.192 4.510 4.320 -0.003 0.000 0.218 800 A C 2.282 179.795 177.584 -0.119 0.000 1.169 800 A CA 1.501 53.434 52.037 -0.173 0.000 0.635 800 A CB -0.845 18.058 19.000 -0.161 0.000 0.810 800 A HN 0.491 nan 8.150 nan 0.000 0.445 801 A N 0.234 123.022 122.820 -0.052 0.000 1.898 801 A HA -0.150 4.168 4.320 -0.003 0.000 0.216 801 A C 1.754 179.326 177.584 -0.020 0.000 1.181 801 A CA 1.805 53.840 52.037 -0.003 0.000 0.620 801 A CB -0.532 18.489 19.000 0.035 0.000 0.819 801 A HN 0.440 nan 8.150 nan 0.000 0.442 802 D N 0.242 120.616 120.400 -0.043 0.000 2.092 802 D HA -0.144 4.494 4.640 -0.003 0.000 0.193 802 D C 1.843 178.104 176.300 -0.065 0.000 0.994 802 D CA 1.354 55.323 54.000 -0.050 0.000 0.828 802 D CB -0.429 40.326 40.800 -0.074 0.000 0.963 802 D HN 0.517 nan 8.370 nan 0.000 0.450 803 I N 0.711 121.216 120.570 -0.108 0.000 2.163 803 I HA -0.229 3.939 4.170 -0.003 0.000 0.243 803 I C 2.544 178.631 176.117 -0.050 0.000 1.085 803 I CA 0.782 62.006 61.300 -0.126 0.000 1.347 803 I CB -0.128 37.718 38.000 -0.256 0.000 1.044 803 I HN -0.032 nan 8.210 nan 0.000 0.408 804 I N 0.553 121.103 120.570 -0.033 0.000 2.493 804 I HA -0.264 3.904 4.170 -0.003 0.000 0.254 804 I C 2.384 178.535 176.117 0.057 0.000 1.160 804 I CA 1.444 62.810 61.300 0.110 0.000 1.445 804 I CB -0.096 38.003 38.000 0.166 0.000 1.086 804 I HN 0.144 nan 8.210 nan 0.000 0.433 805 K N 0.610 121.017 120.400 0.012 0.000 2.057 805 K HA -0.224 4.095 4.320 -0.003 0.000 0.206 805 K C 2.151 178.747 176.600 -0.007 0.000 1.050 805 K CA 1.453 57.736 56.287 -0.006 0.000 0.935 805 K CB -0.126 32.369 32.500 -0.008 0.000 0.715 805 K HN 0.205 nan 8.250 nan 0.000 0.439 806 K N 0.954 121.349 120.400 -0.008 0.000 2.097 806 K HA -0.104 4.214 4.320 -0.003 0.000 0.206 806 K C 2.028 178.629 176.600 0.002 0.000 1.049 806 K CA 1.156 57.436 56.287 -0.011 0.000 0.933 806 K CB -0.059 32.427 32.500 -0.024 0.000 0.717 806 K HN 0.114 nan 8.250 nan 0.000 0.442 807 A N 1.160 123.998 122.820 0.030 0.000 1.902 807 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 807 A C 2.122 179.714 177.584 0.012 0.000 1.181 807 A CA 1.755 53.818 52.037 0.044 0.000 0.623 807 A CB -0.493 18.580 19.000 0.122 0.000 0.818 807 A HN 0.367 nan 8.150 nan 0.000 0.443 808 M N -0.824 118.780 119.600 0.008 0.000 2.108 808 M HA -0.134 4.344 4.480 -0.003 0.000 0.261 808 M C 2.092 178.381 176.300 -0.019 0.000 1.066 808 M CA 1.648 56.941 55.300 -0.013 0.000 1.107 808 M CB -0.531 32.052 32.600 -0.029 0.000 1.356 808 M HN 0.408 nan 8.290 nan 0.000 0.406 809 I N 0.104 120.663 120.570 -0.018 0.000 2.179 809 I HA -0.302 3.866 4.170 -0.003 0.000 0.242 809 I C 1.891 177.995 176.117 -0.022 0.000 1.088 809 I CA 1.220 62.507 61.300 -0.021 0.000 1.357 809 I CB -0.514 37.474 38.000 -0.021 0.000 1.051 809 I HN 0.239 nan 8.210 nan 0.000 0.409 810 D N 0.554 120.942 120.400 -0.020 0.000 2.117 810 D HA -0.173 4.465 4.640 -0.003 0.000 0.197 810 D C 1.997 178.278 176.300 -0.032 0.000 0.987 810 D CA 1.097 55.083 54.000 -0.024 0.000 0.829 810 D CB -0.322 40.467 40.800 -0.019 0.000 0.961 810 D HN 0.164 nan 8.370 nan 0.000 0.460 811 L N 1.153 122.356 121.223 -0.033 0.000 2.017 811 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 811 L C 1.577 178.420 176.870 -0.046 0.000 1.073 811 L CA 1.726 56.538 54.840 -0.047 0.000 0.745 811 L CB -0.645 41.386 42.059 -0.046 0.000 0.894 811 L HN -0.009 nan 8.230 nan 0.000 0.432 812 N N -0.797 117.884 118.700 -0.032 0.000 2.223 812 N HA -0.161 4.577 4.740 -0.003 0.000 0.185 812 N C 1.715 177.207 175.510 -0.029 0.000 1.016 812 N CA 0.977 54.012 53.050 -0.025 0.000 0.863 812 N CB -0.049 38.429 38.487 -0.015 0.000 0.983 812 N HN 0.534 nan 8.380 nan 0.000 0.429 813 A N 1.710 124.511 122.820 -0.031 0.000 1.930 813 A HA -0.070 4.248 4.320 -0.003 0.000 0.217 813 A C 2.130 179.691 177.584 -0.039 0.000 1.175 813 A CA 0.886 52.904 52.037 -0.032 0.000 0.627 813 A CB -0.096 18.886 19.000 -0.029 0.000 0.815 813 A HN 0.156 nan 8.150 nan 0.000 0.443 814 R N -0.862 119.610 120.500 -0.047 0.000 2.073 814 R HA -0.006 4.332 4.340 -0.003 0.000 0.229 814 R C 1.869 178.129 176.300 -0.067 0.000 1.120 814 R CA 0.783 56.848 56.100 -0.058 0.000 0.967 814 R CB -1.132 29.126 30.300 -0.069 0.000 0.862 814 R HN 0.429 nan 8.270 nan 0.000 0.436 815 L N 1.711 122.893 121.223 -0.069 0.000 2.079 815 L HA -0.123 4.215 4.340 -0.003 0.000 0.210 815 L C 2.365 179.203 176.870 -0.053 0.000 1.081 815 L CA 1.693 56.489 54.840 -0.074 0.000 0.752 815 L CB -0.694 41.328 42.059 -0.062 0.000 0.896 815 L HN 0.122 nan 8.230 nan 0.000 0.433 816 K N -0.463 119.914 120.400 -0.039 0.000 2.031 816 K HA -0.163 4.155 4.320 -0.003 0.000 0.205 816 K C 1.945 178.525 176.600 -0.034 0.000 1.049 816 K CA 1.330 57.599 56.287 -0.030 0.000 0.939 816 K CB 0.068 32.553 32.500 -0.024 0.000 0.717 816 K HN 0.351 nan 8.250 nan 0.000 0.438 817 E N 0.326 120.503 120.200 -0.038 0.000 2.118 817 E HA -0.176 4.172 4.350 -0.003 0.000 0.195 817 E C 1.582 178.156 176.600 -0.043 0.000 0.992 817 E CA 1.069 57.447 56.400 -0.038 0.000 0.804 817 E CB 0.144 29.820 29.700 -0.040 0.000 0.741 817 E HN 0.225 nan 8.360 nan 0.000 0.458 818 E N 0.157 120.324 120.200 -0.054 0.000 2.481 818 E HA 0.003 4.351 4.350 -0.003 0.000 0.195 818 E C 0.099 176.663 176.600 -0.060 0.000 1.047 818 E CA 0.109 56.471 56.400 -0.063 0.000 0.867 818 E CB 0.215 29.865 29.700 -0.084 0.000 0.858 818 E HN 0.051 nan 8.360 nan 0.000 0.513 819 R N -0.136 120.335 120.500 -0.049 0.000 3.516 819 R HA -0.175 4.163 4.340 -0.003 0.000 0.271 819 R C -0.345 175.924 176.300 -0.052 0.000 1.098 819 R CA 0.245 56.322 56.100 -0.039 0.000 0.732 819 R CB -2.524 27.757 30.300 -0.031 0.000 1.152 819 R HN 0.147 nan 8.270 nan 0.000 0.455 820 L N 0.156 121.335 121.223 -0.073 0.000 2.417 820 L HA 0.067 4.405 4.340 -0.003 0.000 0.268 820 L C 1.786 178.607 176.870 -0.082 0.000 1.158 820 L CA 0.023 54.797 54.840 -0.110 0.000 0.819 820 L CB 0.711 42.677 42.059 -0.155 0.000 1.112 820 L HN 0.277 nan 8.230 nan 0.000 0.458 821 Q N 1.765 121.495 119.800 -0.116 0.000 2.432 821 Q HA 0.117 4.455 4.340 -0.003 0.000 0.205 821 Q C 0.488 176.437 176.000 -0.086 0.000 0.945 821 Q CA -0.038 55.746 55.803 -0.033 0.000 0.924 821 Q CB 0.271 28.991 28.738 -0.029 0.000 1.016 821 Q HN 0.760 nan 8.270 nan 0.000 0.503 822 A N 2.379 125.044 122.820 -0.258 0.000 2.498 822 A HA 0.129 4.448 4.320 -0.003 0.000 0.239 822 A C -0.177 177.340 177.584 -0.111 0.000 1.068 822 A CA 0.071 51.912 52.037 -0.328 0.000 0.766 822 A CB -0.063 18.725 19.000 -0.353 0.000 1.003 822 A HN 0.389 nan 8.150 nan 0.000 0.497 823 H N 0.352 119.420 119.070 -0.002 0.000 3.012 823 H HA 0.505 5.059 4.556 -0.003 0.000 0.367 823 H C -1.412 173.932 175.328 0.027 0.000 1.211 823 H CA -1.127 54.935 56.048 0.024 0.000 1.139 823 H CB 0.616 30.422 29.762 0.075 0.000 1.838 823 H HN 0.483 nan 8.280 nan 0.000 0.550 824 L N 1.971 123.312 121.223 0.196 0.000 2.456 824 L HA -0.002 4.336 4.340 -0.003 0.000 0.272 824 L C 1.047 178.036 176.870 0.197 0.000 1.189 824 L CA -0.064 54.853 54.840 0.128 0.000 0.846 824 L CB 0.549 42.649 42.059 0.068 0.000 1.111 824 L HN 0.570 nan 8.230 nan 0.000 0.475 825 L N 3.459 124.756 121.223 0.124 0.000 2.586 825 L HA 0.344 4.683 4.340 -0.003 0.000 0.204 825 L C -0.009 176.927 176.870 0.111 0.000 1.053 825 L CA 0.253 55.160 54.840 0.111 0.000 0.856 825 L CB 0.466 42.539 42.059 0.022 0.000 1.192 825 L HN 0.431 nan 8.230 nan 0.000 0.484 826 L N -0.800 120.450 121.223 0.044 0.000 2.479 826 L HA 0.462 4.800 4.340 -0.003 0.000 0.255 826 L C -1.107 175.772 176.870 0.015 0.000 1.026 826 L CA -0.547 54.359 54.840 0.109 0.000 0.842 826 L CB 2.344 44.405 42.059 0.004 0.000 1.444 826 L HN -0.093 nan 8.230 nan 0.000 0.409 827 Q N 1.626 121.418 119.800 -0.014 0.000 2.304 827 Q HA 0.459 4.797 4.340 -0.003 0.000 0.270 827 Q C -1.784 174.183 176.000 -0.055 0.000 1.035 827 Q CA -0.324 55.428 55.803 -0.085 0.000 0.781 827 Q CB 2.964 31.563 28.738 -0.231 0.000 1.261 827 Q HN 0.527 nan 8.270 nan 0.000 0.444 828 V N 6.338 126.230 119.914 -0.037 0.000 2.320 828 V HA 0.340 4.458 4.120 -0.003 0.000 0.257 828 V C 0.086 176.083 176.094 -0.161 0.000 0.996 828 V CA 0.118 62.309 62.300 -0.182 0.000 0.928 828 V CB -0.212 31.622 31.823 0.019 0.000 1.169 828 V HN 1.047 nan 8.190 nan 0.000 0.475 829 H N 3.326 122.469 119.070 0.121 0.000 4.988 829 H HA -0.192 4.362 4.556 -0.003 0.000 0.062 829 H C 0.943 176.337 175.328 0.109 0.000 0.573 829 H CA 2.297 58.407 56.048 0.103 0.000 0.989 829 H CB -1.292 28.535 29.762 0.108 0.000 0.461 829 H HN 0.890 nan 8.280 nan 0.000 0.781 830 D N 1.739 122.289 120.400 0.251 0.000 2.540 830 D HA 0.148 4.786 4.640 -0.003 0.000 0.229 830 D C 0.388 176.856 176.300 0.280 0.000 1.250 830 D CA 0.460 54.624 54.000 0.274 0.000 0.817 830 D CB 0.506 41.444 40.800 0.231 0.000 1.060 830 D HN 0.746 nan 8.370 nan 0.000 0.508 831 E N 0.225 120.534 120.200 0.181 0.000 2.367 831 E HA 0.590 4.938 4.350 -0.003 0.000 0.273 831 E C -1.171 175.480 176.600 0.085 0.000 0.903 831 E CA -1.074 55.400 56.400 0.123 0.000 0.764 831 E CB 2.144 31.929 29.700 0.141 0.000 1.252 831 E HN -0.051 nan 8.360 nan 0.000 0.446 832 L N 2.566 123.825 121.223 0.060 0.000 2.362 832 L HA 0.553 4.891 4.340 -0.003 0.000 0.275 832 L C -0.749 176.159 176.870 0.064 0.000 0.998 832 L CA -1.004 53.863 54.840 0.044 0.000 0.820 832 L CB 1.514 43.590 42.059 0.028 0.000 1.270 832 L HN 0.556 nan 8.230 nan 0.000 0.415 833 I N 4.434 125.015 120.570 0.020 0.000 2.406 833 I HA 0.468 4.636 4.170 -0.003 0.000 0.290 833 I C -0.217 175.894 176.117 -0.010 0.000 0.999 833 I CA -0.219 61.066 61.300 -0.026 0.000 1.124 833 I CB 1.514 39.369 38.000 -0.242 0.000 1.289 833 I HN 0.369 nan 8.210 nan 0.000 0.441 834 L N 4.617 125.874 121.223 0.057 0.000 2.230 834 L HA 0.797 5.135 4.340 -0.003 0.000 0.255 834 L C -0.785 176.098 176.870 0.021 0.000 1.039 834 L CA -0.906 53.951 54.840 0.029 0.000 0.846 834 L CB 1.789 43.844 42.059 -0.006 0.000 1.419 834 L HN 0.576 nan 8.230 nan 0.000 0.435 835 E N 0.192 120.354 120.200 -0.063 0.000 2.340 835 E HA 0.876 5.224 4.350 -0.003 0.000 0.273 835 E C -1.493 174.984 176.600 -0.206 0.000 0.891 835 E CA -0.954 55.443 56.400 -0.004 0.000 0.757 835 E CB 2.761 32.548 29.700 0.145 0.000 1.231 835 E HN 0.866 nan 8.360 nan 0.000 0.439 836 A N 2.074 124.704 122.820 -0.316 0.000 2.586 836 A HA 0.608 4.926 4.320 -0.003 0.000 0.291 836 A C -2.980 173.866 177.584 -1.229 0.000 1.062 836 A CA -1.434 49.995 52.037 -1.014 0.000 0.666 836 A CB 1.125 19.712 19.000 -0.688 0.000 1.281 836 A HN 0.492 nan 8.150 nan 0.000 0.421 837 P HA 0.067 nan 4.420 nan 0.000 0.266 837 P C 0.543 177.518 177.300 -0.541 0.000 1.195 837 P CA 0.102 62.524 63.100 -1.131 0.000 0.768 837 P CB 0.521 31.771 31.700 -0.750 0.000 0.838 838 K N 2.264 122.490 120.400 -0.291 0.000 2.211 838 K HA -0.199 4.120 4.320 -0.003 0.000 0.204 838 K C 0.692 177.160 176.600 -0.220 0.000 1.047 838 K CA 1.738 57.901 56.287 -0.206 0.000 0.935 838 K CB -0.390 32.061 32.500 -0.081 0.000 0.728 838 K HN 0.274 nan 8.250 nan 0.000 0.452 839 E N 1.284 121.358 120.200 -0.210 0.000 2.478 839 E HA -0.066 4.282 4.350 -0.003 0.000 0.198 839 E C 0.878 177.352 176.600 -0.211 0.000 1.046 839 E CA 0.774 57.070 56.400 -0.173 0.000 0.870 839 E CB 0.189 29.808 29.700 -0.135 0.000 0.818 839 E HN 0.497 nan 8.360 nan 0.000 0.527 840 E N -0.572 119.451 120.200 -0.295 0.000 2.481 840 E HA 0.068 4.416 4.350 -0.003 0.000 0.198 840 E C 1.244 177.642 176.600 -0.336 0.000 1.027 840 E CA -0.181 56.033 56.400 -0.309 0.000 0.900 840 E CB 0.215 29.689 29.700 -0.377 0.000 0.993 840 E HN 0.187 nan 8.360 nan 0.000 0.482 841 M N 0.884 120.273 119.600 -0.352 0.000 2.073 841 M HA -0.206 4.272 4.480 -0.003 0.000 0.258 841 M C 1.853 178.013 176.300 -0.233 0.000 1.070 841 M CA 1.737 56.798 55.300 -0.398 0.000 1.103 841 M CB -0.909 31.301 32.600 -0.650 0.000 1.321 841 M HN 0.143 nan 8.290 nan 0.000 0.405 842 E N -0.537 119.572 120.200 -0.151 0.000 2.085 842 E HA -0.196 4.152 4.350 -0.003 0.000 0.194 842 E C 2.203 178.736 176.600 -0.110 0.000 0.994 842 E CA 0.941 57.302 56.400 -0.065 0.000 0.801 842 E CB -0.168 29.507 29.700 -0.042 0.000 0.743 842 E HN 0.486 nan 8.360 nan 0.000 0.453 843 R N 0.153 120.553 120.500 -0.166 0.000 2.092 843 R HA -0.098 4.240 4.340 -0.003 0.000 0.231 843 R C 2.302 178.449 176.300 -0.255 0.000 1.119 843 R CA 0.653 56.644 56.100 -0.182 0.000 0.970 843 R CB -0.272 29.917 30.300 -0.184 0.000 0.864 843 R HN 0.123 nan 8.270 nan 0.000 0.440 844 L N 0.483 121.484 121.223 -0.370 0.000 2.056 844 L HA -0.153 4.185 4.340 -0.003 0.000 0.207 844 L C 2.428 178.980 176.870 -0.531 0.000 1.078 844 L CA 1.316 55.788 54.840 -0.613 0.000 0.749 844 L CB -0.871 40.567 42.059 -1.035 0.000 0.901 844 L HN 0.204 nan 8.230 nan 0.000 0.433 845 C N -0.999 118.155 119.300 -0.243 0.000 2.411 845 C HA -0.183 4.275 4.460 -0.003 0.000 0.279 845 C C 2.940 177.721 174.990 -0.348 0.000 1.288 845 C CA 0.818 59.746 59.018 -0.151 0.000 1.764 845 C CB -0.840 26.988 27.740 0.147 0.000 1.974 845 C HN 0.453 nan 8.230 nan 0.000 0.498 846 R N -0.734 119.637 120.500 -0.215 0.000 2.105 846 R HA 0.064 4.402 4.340 -0.003 0.000 0.214 846 R C 2.070 178.259 176.300 -0.186 0.000 1.091 846 R CA 0.637 56.636 56.100 -0.169 0.000 1.007 846 R CB -0.351 29.886 30.300 -0.104 0.000 0.912 846 R HN 0.412 nan 8.270 nan 0.000 0.450 847 L N 0.583 121.677 121.223 -0.214 0.000 2.044 847 L HA -0.082 4.256 4.340 -0.003 0.000 0.205 847 L C 1.926 178.678 176.870 -0.196 0.000 1.075 847 L CA 1.495 56.219 54.840 -0.192 0.000 0.747 847 L CB -0.303 41.636 42.059 -0.201 0.000 0.903 847 L HN -0.122 nan 8.230 nan 0.000 0.435 848 V N 0.762 120.522 119.914 -0.257 0.000 2.233 848 V HA -0.203 3.915 4.120 -0.003 0.000 0.247 848 V C -0.025 175.988 176.094 -0.135 0.000 1.050 848 V CA 2.425 64.614 62.300 -0.185 0.000 1.010 848 V CB -2.180 29.547 31.823 -0.158 0.000 0.637 848 V HN 0.370 nan 8.190 nan 0.000 0.444 849 P HA -0.183 nan 4.420 nan 0.000 0.215 849 P C 1.639 178.887 177.300 -0.087 0.000 1.153 849 P CA 1.737 64.767 63.100 -0.118 0.000 0.853 849 P CB 0.041 31.672 31.700 -0.116 0.000 0.788 850 E N -0.113 120.033 120.200 -0.090 0.000 2.051 850 E HA -0.142 4.206 4.350 -0.003 0.000 0.192 850 E C 1.825 178.396 176.600 -0.048 0.000 0.991 850 E CA 1.298 57.663 56.400 -0.057 0.000 0.799 850 E CB -1.197 28.465 29.700 -0.064 0.000 0.748 850 E HN -0.079 nan 8.360 nan 0.000 0.449 851 V N 0.646 120.522 119.914 -0.064 0.000 2.358 851 V HA -0.267 3.851 4.120 -0.003 0.000 0.246 851 V C 2.440 178.521 176.094 -0.021 0.000 1.047 851 V CA 2.102 64.374 62.300 -0.046 0.000 1.035 851 V CB -0.492 31.295 31.823 -0.059 0.000 0.658 851 V HN 0.377 nan 8.190 nan 0.000 0.452 852 M N -0.642 118.929 119.600 -0.047 0.000 2.117 852 M HA -0.201 4.277 4.480 -0.003 0.000 0.262 852 M C 2.181 178.536 176.300 0.093 0.000 1.065 852 M CA 1.890 57.170 55.300 -0.033 0.000 1.114 852 M CB -0.561 31.863 32.600 -0.294 0.000 1.361 852 M HN 0.356 nan 8.290 nan 0.000 0.408 853 E N -0.084 120.137 120.200 0.035 0.000 2.150 853 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 853 E C 1.870 178.506 176.600 0.059 0.000 0.985 853 E CA 0.757 57.209 56.400 0.086 0.000 0.814 853 E CB 0.060 29.782 29.700 0.036 0.000 0.752 853 E HN 0.453 nan 8.360 nan 0.000 0.466 854 Q N -0.542 119.275 119.800 0.027 0.000 2.360 854 Q HA 0.171 4.509 4.340 -0.003 0.000 0.202 854 Q C 1.777 177.779 176.000 0.002 0.000 0.915 854 Q CA 0.378 56.185 55.803 0.006 0.000 0.943 854 Q CB 0.548 29.282 28.738 -0.007 0.000 1.064 854 Q HN 0.203 nan 8.270 nan 0.000 0.511 855 A N 0.362 123.196 122.820 0.023 0.000 1.958 855 A HA -0.059 4.259 4.320 -0.003 0.000 0.221 855 A C 1.117 178.686 177.584 -0.025 0.000 1.178 855 A CA 1.267 53.309 52.037 0.009 0.000 0.642 855 A CB 0.176 19.204 19.000 0.046 0.000 0.816 855 A HN 0.159 nan 8.150 nan 0.000 0.453 856 V N -2.234 117.653 119.914 -0.045 0.000 3.049 856 V HA 0.405 4.523 4.120 -0.003 0.000 0.309 856 V C -0.568 175.472 176.094 -0.091 0.000 1.148 856 V CA -0.659 61.591 62.300 -0.083 0.000 0.990 856 V CB 2.136 33.880 31.823 -0.132 0.000 1.039 856 V HN 0.094 nan 8.190 nan 0.000 0.430 857 T N 4.743 119.240 114.554 -0.095 0.000 2.770 857 T HA 0.637 4.985 4.350 -0.003 0.000 0.297 857 T C -0.344 174.273 174.700 -0.139 0.000 0.997 857 T CA -0.062 61.989 62.100 -0.083 0.000 0.949 857 T CB 0.033 68.878 68.868 -0.039 0.000 0.941 857 T HN 0.325 nan 8.240 nan 0.000 0.457 858 L N 2.581 123.699 121.223 -0.176 0.000 2.331 858 L HA 0.556 4.894 4.340 -0.003 0.000 0.268 858 L C 1.752 178.642 176.870 0.034 0.000 1.015 858 L CA -1.125 53.553 54.840 -0.271 0.000 0.807 858 L CB 1.081 42.896 42.059 -0.405 0.000 1.293 858 L HN 0.485 nan 8.230 nan 0.000 0.451 859 R N -0.146 120.541 120.500 0.312 0.000 2.285 859 R HA -0.028 4.310 4.340 -0.003 0.000 0.213 859 R C -0.014 176.352 176.300 0.110 0.000 1.068 859 R CA 0.519 56.738 56.100 0.198 0.000 1.004 859 R CB -0.080 30.329 30.300 0.182 0.000 0.873 859 R HN 0.533 nan 8.270 nan 0.000 0.467 860 V N -3.115 116.846 119.914 0.078 0.000 3.074 860 V HA 0.607 4.725 4.120 -0.003 0.000 0.314 860 V C -2.751 173.344 176.094 0.003 0.000 1.117 860 V CA -3.141 59.192 62.300 0.055 0.000 1.014 860 V CB 2.137 34.000 31.823 0.068 0.000 1.057 860 V HN -0.204 nan 8.190 nan 0.000 0.438 861 P HA 0.468 nan 4.420 nan 0.000 0.274 861 P C -0.907 176.375 177.300 -0.030 0.000 1.237 861 P CA -0.339 62.764 63.100 0.005 0.000 0.793 861 P CB 0.536 32.257 31.700 0.036 0.000 0.977 862 L N 1.482 122.700 121.223 -0.008 0.000 2.325 862 L HA 0.523 4.861 4.340 -0.003 0.000 0.278 862 L C 0.449 177.361 176.870 0.070 0.000 1.023 862 L CA -0.636 54.216 54.840 0.020 0.000 0.811 862 L CB 1.434 43.537 42.059 0.073 0.000 1.249 862 L HN 0.333 nan 8.230 nan 0.000 0.431 863 K N 2.328 122.786 120.400 0.096 0.000 2.443 863 K HA 0.651 4.969 4.320 -0.003 0.000 0.252 863 K C -1.835 174.813 176.600 0.081 0.000 0.933 863 K CA -0.542 55.793 56.287 0.080 0.000 0.792 863 K CB 2.252 34.793 32.500 0.069 0.000 1.185 863 K HN 0.328 nan 8.250 nan 0.000 0.425 864 V N 3.769 123.701 119.914 0.030 0.000 2.540 864 V HA 0.316 4.434 4.120 -0.003 0.000 0.302 864 V C -0.792 175.332 176.094 0.049 0.000 1.035 864 V CA -0.848 61.432 62.300 -0.033 0.000 0.873 864 V CB 1.853 33.578 31.823 -0.163 0.000 0.992 864 V HN 0.857 nan 8.190 nan 0.000 0.428 865 D N 3.088 123.485 120.400 -0.004 0.000 2.268 865 D HA 0.654 5.292 4.640 -0.003 0.000 0.249 865 D C -1.005 175.209 176.300 -0.143 0.000 1.008 865 D CA 0.157 54.075 54.000 -0.137 0.000 0.939 865 D CB 2.144 42.855 40.800 -0.148 0.000 1.170 865 D HN 0.570 nan 8.370 nan 0.000 0.468 866 Y N -2.350 117.642 120.300 -0.512 0.000 2.581 866 Y HA 0.576 5.124 4.550 -0.003 0.000 0.337 866 Y C -0.901 174.402 175.900 -0.996 0.000 1.108 866 Y CA -0.970 56.760 58.100 -0.617 0.000 1.033 866 Y CB 1.428 39.643 38.460 -0.409 0.000 1.318 866 Y HN 0.302 nan 8.280 nan 0.000 0.459 867 H N 0.722 119.589 119.070 -0.339 0.000 2.990 867 H HA 0.541 5.095 4.556 -0.003 0.000 0.343 867 H C -1.764 173.380 175.328 -0.305 0.000 1.270 867 H CA -0.931 54.914 56.048 -0.338 0.000 1.118 867 H CB 2.875 32.480 29.762 -0.261 0.000 1.861 867 H HN 0.865 nan 8.280 nan 0.000 0.544 868 Y N -1.531 118.753 120.300 -0.027 0.000 2.609 868 Y HA 0.705 5.253 4.550 -0.003 0.000 0.336 868 Y C -0.538 175.411 175.900 0.082 0.000 1.129 868 Y CA -0.743 57.370 58.100 0.021 0.000 1.040 868 Y CB 1.506 40.040 38.460 0.124 0.000 1.310 868 Y HN 0.983 nan 8.280 nan 0.000 0.460 869 G N -0.116 108.913 108.800 0.383 0.000 2.554 869 G HA2 0.399 4.357 3.960 -0.003 0.000 0.306 869 G HA3 0.399 4.357 3.960 -0.003 0.000 0.306 869 G C -0.413 174.641 174.900 0.257 0.000 1.320 869 G CA -0.472 44.794 45.100 0.277 0.000 0.800 869 G HN 1.264 nan 8.290 nan 0.000 0.481 870 S N -1.685 114.141 115.700 0.210 0.000 2.527 870 S HA 0.313 4.781 4.470 -0.003 0.000 0.222 870 S C 1.046 175.762 174.600 0.194 0.000 0.985 870 S CA 1.455 59.767 58.200 0.186 0.000 0.921 870 S CB -0.327 62.962 63.200 0.149 0.000 0.772 870 S HN 1.713 nan 8.310 nan 0.000 0.529 871 T N -4.522 110.173 114.554 0.235 0.000 2.841 871 T HA 0.401 4.749 4.350 -0.003 0.000 0.296 871 T C -0.127 174.802 174.700 0.381 0.000 1.166 871 T CA -0.716 61.556 62.100 0.287 0.000 1.007 871 T CB 0.486 69.519 68.868 0.274 0.000 1.253 871 T HN 0.140 nan 8.240 nan 0.000 0.511 872 W N 0.472 121.900 121.300 0.213 0.000 2.363 872 W HA -0.071 4.587 4.660 -0.003 0.000 0.296 872 W C 1.905 178.501 176.519 0.129 0.000 1.212 872 W CA 0.894 58.334 57.345 0.157 0.000 1.260 872 W CB -1.104 28.444 29.460 0.147 0.000 1.131 872 W HN 0.914 nan 8.180 nan 0.000 0.530 873 Y N 1.553 121.975 120.300 0.204 0.000 2.207 873 Y HA -0.269 4.279 4.550 -0.003 0.000 0.287 873 Y C 2.040 177.954 175.900 0.025 0.000 1.156 873 Y CA 2.636 60.752 58.100 0.027 0.000 1.182 873 Y CB -0.489 37.991 38.460 0.032 0.000 0.979 873 Y HN -0.113 nan 8.280 nan 0.000 0.521 874 D N -0.061 120.457 120.400 0.196 0.000 2.347 874 D HA 0.068 4.706 4.640 -0.003 0.000 0.213 874 D C 0.993 177.299 176.300 0.010 0.000 0.985 874 D CA 0.811 54.856 54.000 0.075 0.000 0.879 874 D CB -0.091 40.813 40.800 0.174 0.000 0.919 874 D HN 0.347 nan 8.370 nan 0.000 0.526 875 A N 1.991 124.865 122.820 0.090 0.000 2.958 875 A HA 0.064 4.382 4.320 -0.003 0.000 0.247 875 A C 0.739 178.300 177.584 -0.038 0.000 1.679 875 A CA 0.029 52.126 52.037 0.099 0.000 1.345 875 A CB -0.711 18.427 19.000 0.230 0.000 1.013 875 A HN 0.154 nan 8.150 nan 0.000 0.641 876 K N 0.000 120.261 120.400 -0.232 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 876 K CA 0.000 55.933 56.287 -0.590 0.000 0.838 876 K CB 0.000 32.203 32.500 -0.494 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543