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 2hw3_1_A DATA FIRST_RESID 297 DATA SEQUENCE KKMAFTLADR VTEEMLADKA ALVVEVVEEN YHDAPIVGIA VVNEHGRFFL DATA SEQUENCE RPETALADPQ FVAWLGDETK KKSMFDSKRA AVALKWKGIE LCGVSFDLLL DATA SEQUENCE AAYLLDPAQG VDDVAAAAKM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 297 K C 0.000 176.604 176.600 0.006 0.000 0.988 297 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 297 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 298 K N 1.129 121.534 120.400 0.009 0.000 2.586 298 K HA 0.482 4.799 4.320 -0.005 0.000 0.280 298 K C 0.404 177.029 176.600 0.041 0.000 0.972 298 K CA 0.904 57.207 56.287 0.027 0.000 1.040 298 K CB -0.624 31.884 32.500 0.013 0.000 0.870 298 K HN 0.827 nan 8.250 nan 0.000 0.497 299 M N 2.596 122.249 119.600 0.088 0.000 2.209 299 M HA 0.532 5.010 4.480 -0.005 0.000 0.355 299 M C 0.320 176.717 176.300 0.161 0.000 1.171 299 M CA -0.436 54.932 55.300 0.113 0.000 1.069 299 M CB 1.370 34.045 32.600 0.126 0.000 1.622 299 M HN 0.811 nan 8.290 nan 0.000 0.459 300 A N 5.177 128.045 122.820 0.080 0.000 2.425 300 A HA 0.646 4.963 4.320 -0.005 0.000 0.249 300 A C -0.858 176.792 177.584 0.111 0.000 1.084 300 A CA -0.204 51.837 52.037 0.007 0.000 0.781 300 A CB -0.171 18.806 19.000 -0.039 0.000 1.019 300 A HN 0.934 nan 8.150 nan 0.000 0.490 301 F N -1.445 118.449 119.950 -0.095 0.000 2.769 301 F HA 0.562 5.085 4.527 -0.007 0.000 0.313 301 F C -0.667 175.081 175.800 -0.086 0.000 1.146 301 F CA -0.792 57.130 58.000 -0.131 0.000 0.934 301 F CB 0.792 39.739 39.000 -0.089 0.000 1.283 301 F HN 0.318 nan 8.300 nan 0.000 0.443 302 T N 3.219 117.821 114.554 0.081 0.000 2.744 302 T HA 0.407 4.755 4.350 -0.005 0.000 0.291 302 T C -0.470 174.436 174.700 0.343 0.000 0.957 302 T CA -0.300 61.861 62.100 0.102 0.000 1.002 302 T CB 1.043 70.010 68.868 0.166 0.000 0.919 302 T HN 0.753 nan 8.240 nan 0.000 0.468 303 L N 4.145 125.504 121.223 0.226 0.000 2.358 303 L HA 0.540 4.878 4.340 -0.005 0.000 0.274 303 L C 0.624 177.644 176.870 0.249 0.000 1.136 303 L CA -0.515 54.552 54.840 0.378 0.000 0.970 303 L CB -0.381 41.831 42.059 0.255 0.000 1.314 303 L HN 0.730 nan 8.230 nan 0.000 0.427 304 A N 2.567 125.532 122.820 0.241 0.000 2.386 304 A HA 0.185 4.502 4.320 -0.005 0.000 0.248 304 A C 0.454 178.073 177.584 0.058 0.000 1.082 304 A CA -0.333 51.773 52.037 0.115 0.000 0.789 304 A CB 0.322 19.362 19.000 0.067 0.000 1.025 304 A HN 0.724 nan 8.150 nan 0.000 0.490 305 D N -0.319 120.093 120.400 0.020 0.000 2.392 305 D HA 0.115 4.752 4.640 -0.005 0.000 0.206 305 D C 0.663 176.939 176.300 -0.041 0.000 1.046 305 D CA 0.737 54.736 54.000 -0.001 0.000 0.865 305 D CB 0.271 41.074 40.800 0.005 0.000 0.969 305 D HN 0.734 nan 8.370 nan 0.000 0.509 306 R N -1.092 119.371 120.500 -0.061 0.000 2.710 306 R HA 0.545 4.882 4.340 -0.005 0.000 0.270 306 R C -1.277 174.940 176.300 -0.137 0.000 1.021 306 R CA -0.816 55.229 56.100 -0.092 0.000 0.889 306 R CB 1.145 31.406 30.300 -0.065 0.000 1.243 306 R HN -0.304 nan 8.270 nan 0.000 0.464 307 V N 1.929 121.744 119.914 -0.164 0.000 2.555 307 V HA 0.297 4.415 4.120 -0.005 0.000 0.286 307 V C 0.456 176.444 176.094 -0.178 0.000 1.044 307 V CA 0.160 62.334 62.300 -0.209 0.000 1.026 307 V CB 1.003 32.720 31.823 -0.178 0.000 0.981 307 V HN 0.962 nan 8.190 nan 0.000 0.480 308 T N 0.226 114.633 114.554 -0.245 0.000 2.942 308 T HA 0.398 4.745 4.350 -0.005 0.000 0.289 308 T C 0.825 175.374 174.700 -0.253 0.000 1.044 308 T CA -0.485 61.484 62.100 -0.217 0.000 1.023 308 T CB 1.890 70.630 68.868 -0.212 0.000 1.123 308 T HN 0.668 nan 8.240 nan 0.000 0.512 309 E N 0.425 120.507 120.200 -0.197 0.000 2.153 309 E HA -0.222 4.125 4.350 -0.005 0.000 0.194 309 E C 1.768 178.216 176.600 -0.252 0.000 0.988 309 E CA 1.685 57.973 56.400 -0.187 0.000 0.811 309 E CB -0.057 29.566 29.700 -0.128 0.000 0.746 309 E HN 0.875 nan 8.360 nan 0.000 0.466 310 E N -0.147 119.860 120.200 -0.321 0.000 2.418 310 E HA -0.165 4.182 4.350 -0.005 0.000 0.197 310 E C 1.746 178.153 176.600 -0.322 0.000 1.026 310 E CA 0.758 56.923 56.400 -0.391 0.000 0.862 310 E CB -0.188 29.234 29.700 -0.463 0.000 0.799 310 E HN 0.376 nan 8.360 nan 0.000 0.518 311 M N 0.656 119.912 119.600 -0.574 0.000 2.595 311 M HA 0.111 4.589 4.480 -0.005 0.000 0.248 311 M C 0.844 176.737 176.300 -0.677 0.000 1.119 311 M CA 0.692 55.555 55.300 -0.729 0.000 1.079 311 M CB 0.230 32.327 32.600 -0.839 0.000 1.472 311 M HN 0.107 nan 8.290 nan 0.000 0.501 312 L N 0.108 120.997 121.223 -0.556 0.000 3.094 312 L HA 0.466 4.804 4.340 -0.005 0.000 0.254 312 L C 0.637 177.423 176.870 -0.139 0.000 1.298 312 L CA -0.800 53.589 54.840 -0.752 0.000 1.050 312 L CB -0.385 41.386 42.059 -0.480 0.000 1.420 312 L HN 0.027 nan 8.230 nan 0.000 0.548 313 A N 0.443 123.282 122.820 0.032 0.000 2.386 313 A HA 0.144 4.461 4.320 -0.005 0.000 0.246 313 A C 0.953 178.755 177.584 0.364 0.000 1.089 313 A CA 0.015 52.190 52.037 0.230 0.000 0.790 313 A CB 0.249 19.401 19.000 0.253 0.000 1.042 313 A HN 0.518 nan 8.150 nan 0.000 0.497 314 D N -0.623 119.944 120.400 0.278 0.000 2.352 314 D HA 0.054 4.691 4.640 -0.005 0.000 0.232 314 D C 0.258 176.692 176.300 0.224 0.000 1.055 314 D CA 0.651 54.797 54.000 0.244 0.000 0.891 314 D CB -0.060 40.831 40.800 0.152 0.000 0.897 314 D HN 0.425 nan 8.370 nan 0.000 0.529 315 K N -0.346 120.227 120.400 0.288 0.000 2.565 315 K HA 0.630 4.947 4.320 -0.005 0.000 0.251 315 K C -1.993 174.875 176.600 0.446 0.000 0.956 315 K CA -0.691 55.789 56.287 0.321 0.000 0.809 315 K CB 1.868 34.534 32.500 0.278 0.000 1.267 315 K HN 0.044 nan 8.250 nan 0.000 0.438 316 A N 1.989 125.099 122.820 0.484 0.000 2.612 316 A HA 0.790 5.107 4.320 -0.005 0.000 0.293 316 A C -1.751 176.110 177.584 0.461 0.000 1.075 316 A CA -0.601 51.698 52.037 0.436 0.000 0.680 316 A CB 1.547 20.788 19.000 0.402 0.000 1.279 316 A HN 0.705 nan 8.150 nan 0.000 0.411 317 A N 0.404 123.463 122.820 0.398 0.000 2.274 317 A HA 0.680 4.997 4.320 -0.005 0.000 0.309 317 A C -0.765 176.970 177.584 0.253 0.000 1.226 317 A CA -0.277 51.971 52.037 0.352 0.000 0.853 317 A CB 0.410 19.634 19.000 0.373 0.000 1.146 317 A HN 1.866 nan 8.150 nan 0.000 0.518 318 L N 3.374 124.741 121.223 0.241 0.000 2.386 318 L HA 0.747 5.084 4.340 -0.005 0.000 0.271 318 L C -1.159 175.809 176.870 0.163 0.000 0.993 318 L CA -0.349 54.632 54.840 0.235 0.000 0.819 318 L CB 2.241 44.473 42.059 0.288 0.000 1.294 318 L HN 0.392 nan 8.230 nan 0.000 0.414 319 V N 5.497 125.494 119.914 0.140 0.000 2.483 319 V HA 0.528 4.645 4.120 -0.005 0.000 0.297 319 V C -0.800 175.352 176.094 0.097 0.000 1.027 319 V CA -0.573 61.786 62.300 0.097 0.000 0.855 319 V CB 1.939 33.795 31.823 0.056 0.000 0.995 319 V HN 0.512 nan 8.190 nan 0.000 0.424 320 V N 4.134 124.098 119.914 0.082 0.000 2.305 320 V HA 0.364 4.481 4.120 -0.005 0.000 0.275 320 V C -0.105 176.017 176.094 0.047 0.000 1.020 320 V CA -0.639 61.703 62.300 0.070 0.000 0.811 320 V CB 1.453 33.318 31.823 0.070 0.000 1.031 320 V HN 0.924 nan 8.190 nan 0.000 0.439 321 E N 3.789 124.021 120.200 0.053 0.000 2.223 321 E HA 0.449 4.796 4.350 -0.005 0.000 0.282 321 E C -0.899 175.714 176.600 0.021 0.000 1.046 321 E CA -0.037 56.395 56.400 0.053 0.000 0.857 321 E CB 1.340 31.102 29.700 0.103 0.000 1.055 321 E HN 0.430 nan 8.360 nan 0.000 0.409 322 V N 6.372 126.287 119.914 0.001 0.000 2.376 322 V HA 0.124 4.241 4.120 -0.005 0.000 0.287 322 V C 0.825 176.883 176.094 -0.059 0.000 1.015 322 V CA -0.560 61.730 62.300 -0.016 0.000 0.834 322 V CB 1.379 33.208 31.823 0.010 0.000 1.001 322 V HN 0.705 nan 8.190 nan 0.000 0.428 323 V N 2.476 122.307 119.914 -0.137 0.000 2.407 323 V HA 0.014 4.132 4.120 -0.005 0.000 0.245 323 V C 1.254 177.256 176.094 -0.153 0.000 1.041 323 V CA 0.938 63.072 62.300 -0.277 0.000 1.040 323 V CB -0.201 31.332 31.823 -0.484 0.000 0.671 323 V HN 0.830 nan 8.190 nan 0.000 0.455 324 E N 0.971 121.116 120.200 -0.091 0.000 2.529 324 E HA -0.085 4.262 4.350 -0.005 0.000 0.259 324 E C 1.171 177.758 176.600 -0.022 0.000 0.966 324 E CA 0.272 56.640 56.400 -0.054 0.000 0.937 324 E CB 0.586 30.256 29.700 -0.050 0.000 0.923 324 E HN 0.532 nan 8.360 nan 0.000 0.468 325 E N 1.893 122.080 120.200 -0.023 0.000 2.058 325 E HA -0.177 4.170 4.350 -0.005 0.000 0.194 325 E C 0.723 177.293 176.600 -0.050 0.000 0.997 325 E CA 0.714 57.111 56.400 -0.006 0.000 0.801 325 E CB 0.083 29.778 29.700 -0.008 0.000 0.746 325 E HN 0.274 nan 8.360 nan 0.000 0.450 326 N N 0.627 119.267 118.700 -0.101 0.000 2.439 326 N HA -0.044 4.693 4.740 -0.005 0.000 0.243 326 N C -0.156 175.232 175.510 -0.202 0.000 1.088 326 N CA -0.060 52.863 53.050 -0.211 0.000 0.940 326 N CB 0.357 38.768 38.487 -0.126 0.000 1.180 326 N HN 0.109 nan 8.380 nan 0.000 0.505 327 Y N 1.185 121.397 120.300 -0.147 0.000 2.529 327 Y HA 0.263 4.810 4.550 -0.004 0.000 0.290 327 Y C 0.250 176.001 175.900 -0.249 0.000 1.177 327 Y CA -0.464 57.529 58.100 -0.178 0.000 1.305 327 Y CB -0.799 37.573 38.460 -0.147 0.000 1.047 327 Y HN 0.362 nan 8.280 nan 0.000 0.522 328 H N 2.658 121.646 119.070 -0.137 0.000 2.955 328 H HA 0.039 4.593 4.556 -0.004 0.000 0.290 328 H C 0.224 175.012 175.328 -0.900 0.000 1.047 328 H CA 0.785 56.606 56.048 -0.377 0.000 1.484 328 H CB 0.544 30.162 29.762 -0.241 0.000 1.501 328 H HN 0.341 nan 8.280 nan 0.000 0.521 329 D N 0.900 120.455 120.400 -1.408 0.000 2.837 329 D HA -0.170 4.467 4.640 -0.005 0.000 0.230 329 D C -0.244 175.831 176.300 -0.375 0.000 1.152 329 D CA 0.871 54.288 54.000 -0.972 0.000 0.736 329 D CB -0.744 39.341 40.800 -1.191 0.000 1.084 329 D HN 0.756 nan 8.370 nan 0.000 0.429 330 A N -0.081 122.602 122.820 -0.227 0.000 2.282 330 A HA 0.735 5.052 4.320 -0.005 0.000 0.319 330 A C -2.195 175.362 177.584 -0.046 0.000 1.121 330 A CA -1.067 50.904 52.037 -0.109 0.000 0.836 330 A CB 0.805 19.764 19.000 -0.067 0.000 1.146 330 A HN 0.086 nan 8.150 nan 0.000 0.494 331 P HA 0.345 nan 4.420 nan 0.000 0.271 331 P C -0.929 176.371 177.300 0.000 0.000 1.218 331 P CA 0.119 63.212 63.100 -0.011 0.000 0.780 331 P CB 0.401 32.094 31.700 -0.011 0.000 0.901 332 I N 2.368 122.945 120.570 0.012 0.000 2.307 332 I HA 0.052 4.220 4.170 -0.005 0.000 0.289 332 I C 1.525 177.655 176.117 0.022 0.000 1.021 332 I CA -0.527 60.784 61.300 0.017 0.000 1.224 332 I CB 1.411 39.426 38.000 0.024 0.000 1.376 332 I HN 0.187 nan 8.210 nan 0.000 0.470 333 V N 3.201 123.135 119.914 0.034 0.000 3.129 333 V HA 0.434 4.551 4.120 -0.005 0.000 0.259 333 V C 0.754 176.913 176.094 0.108 0.000 1.116 333 V CA 0.855 63.196 62.300 0.068 0.000 1.127 333 V CB -0.547 31.322 31.823 0.077 0.000 0.742 333 V HN 0.804 nan 8.190 nan 0.000 0.474 334 G N -0.790 108.055 108.800 0.076 0.000 2.466 334 G HA2 0.613 4.570 3.960 -0.005 0.000 0.291 334 G HA3 0.613 4.570 3.960 -0.005 0.000 0.291 334 G C -1.786 173.077 174.900 -0.062 0.000 1.460 334 G CA -0.717 44.403 45.100 0.032 0.000 0.791 334 G HN 0.195 nan 8.290 nan 0.000 0.505 335 I N 0.312 120.705 120.570 -0.296 0.000 2.619 335 I HA 0.681 4.848 4.170 -0.005 0.000 0.292 335 I C 0.010 176.005 176.117 -0.204 0.000 1.100 335 I CA -0.971 60.212 61.300 -0.195 0.000 1.043 335 I CB 2.302 40.172 38.000 -0.218 0.000 1.239 335 I HN 0.825 nan 8.210 nan 0.000 0.420 336 A N 5.669 128.485 122.820 -0.007 0.000 2.414 336 A HA 0.902 5.220 4.320 -0.005 0.000 0.306 336 A C -1.349 176.290 177.584 0.091 0.000 1.054 336 A CA -0.541 51.523 52.037 0.046 0.000 0.724 336 A CB 1.882 20.912 19.000 0.050 0.000 1.267 336 A HN 0.392 nan 8.150 nan 0.000 0.418 337 V N 2.007 121.994 119.914 0.121 0.000 2.638 337 V HA 0.588 4.705 4.120 -0.005 0.000 0.306 337 V C -0.758 175.408 176.094 0.118 0.000 1.052 337 V CA -0.520 61.869 62.300 0.149 0.000 0.885 337 V CB 1.787 33.683 31.823 0.122 0.000 0.999 337 V HN 0.725 nan 8.190 nan 0.000 0.424 338 V N 5.219 125.120 119.914 -0.020 0.000 2.531 338 V HA 0.686 4.803 4.120 -0.005 0.000 0.301 338 V C -0.461 175.256 176.094 -0.627 0.000 1.034 338 V CA -0.455 61.672 62.300 -0.287 0.000 0.865 338 V CB 1.919 33.545 31.823 -0.328 0.000 0.995 338 V HN 1.137 nan 8.190 nan 0.000 0.424 339 N N 2.300 120.582 118.700 -0.697 0.000 3.418 339 N HA 0.255 4.992 4.740 -0.005 0.000 0.316 339 N C 0.658 175.799 175.510 -0.614 0.000 1.601 339 N CA -0.342 52.214 53.050 -0.824 0.000 0.805 339 N CB 0.561 38.933 38.487 -0.192 0.000 1.873 339 N HN 0.529 nan 8.380 nan 0.000 0.615 340 E N -1.393 118.623 120.200 -0.306 0.000 2.265 340 E HA -0.189 4.158 4.350 -0.005 0.000 0.196 340 E C 0.338 176.785 176.600 -0.255 0.000 0.996 340 E CA 1.146 57.425 56.400 -0.201 0.000 0.832 340 E CB -0.461 29.129 29.700 -0.183 0.000 0.756 340 E HN 0.533 nan 8.360 nan 0.000 0.491 341 H N 0.388 119.475 119.070 0.029 0.000 2.544 341 H HA 0.338 4.891 4.556 -0.005 0.000 0.269 341 H C 1.148 176.482 175.328 0.011 0.000 0.970 341 H CA 0.909 57.005 56.048 0.079 0.000 1.219 341 H CB 1.084 30.946 29.762 0.167 0.000 1.421 341 H HN 0.362 nan 8.280 nan 0.000 0.555 342 G N 0.347 109.111 108.800 -0.059 0.000 2.339 342 G HA2 0.113 4.071 3.960 -0.005 0.000 0.275 342 G HA3 0.113 4.071 3.960 -0.005 0.000 0.275 342 G C -1.422 173.106 174.900 -0.620 0.000 1.323 342 G CA -1.147 43.728 45.100 -0.376 0.000 0.927 342 G HN 0.103 nan 8.290 nan 0.000 0.486 343 R N -0.572 119.474 120.500 -0.756 0.000 2.494 343 R HA 0.709 5.046 4.340 -0.005 0.000 0.305 343 R C -1.422 174.469 176.300 -0.681 0.000 0.959 343 R CA -0.452 55.341 56.100 -0.513 0.000 0.864 343 R CB 1.557 31.750 30.300 -0.180 0.000 1.159 343 R HN 0.321 nan 8.270 nan 0.000 0.446 344 F N 1.727 121.708 119.950 0.052 0.000 2.588 344 F HA 0.477 5.005 4.527 0.001 0.000 0.310 344 F C -0.629 175.236 175.800 0.109 0.000 1.082 344 F CA -1.059 56.999 58.000 0.097 0.000 0.929 344 F CB 1.761 40.755 39.000 -0.010 0.000 1.254 344 F HN 0.356 nan 8.300 nan 0.000 0.455 345 F N 3.619 123.699 119.950 0.217 0.000 2.507 345 F HA 0.809 5.333 4.527 -0.004 0.000 0.325 345 F C -1.877 173.957 175.800 0.056 0.000 1.116 345 F CA -0.820 57.222 58.000 0.071 0.000 0.930 345 F CB 1.064 40.085 39.000 0.035 0.000 1.146 345 F HN 0.310 nan 8.300 nan 0.000 0.447 346 L N 6.135 126.851 121.223 -0.845 0.000 2.386 346 L HA 0.575 4.912 4.340 -0.005 0.000 0.271 346 L C -0.385 175.947 176.870 -0.897 0.000 0.993 346 L CA -1.023 53.407 54.840 -0.683 0.000 0.819 346 L CB 2.227 43.951 42.059 -0.558 0.000 1.294 346 L HN 0.573 nan 8.230 nan 0.000 0.414 347 R N 3.257 123.467 120.500 -0.484 0.000 2.389 347 R HA 0.144 4.481 4.340 -0.005 0.000 0.295 347 R C -1.504 174.653 176.300 -0.238 0.000 1.075 347 R CA -1.439 54.497 56.100 -0.272 0.000 1.005 347 R CB 0.693 30.957 30.300 -0.061 0.000 0.987 347 R HN 0.387 nan 8.270 nan 0.000 0.452 348 P HA -0.241 nan 4.420 nan 0.000 0.216 348 P C 0.753 178.009 177.300 -0.073 0.000 1.150 348 P CA 1.412 64.445 63.100 -0.111 0.000 0.837 348 P CB 0.183 31.855 31.700 -0.047 0.000 0.786 349 E N -0.256 119.915 120.200 -0.050 0.000 2.204 349 E HA -0.108 4.240 4.350 -0.005 0.000 0.194 349 E C 1.451 178.025 176.600 -0.044 0.000 0.989 349 E CA 1.381 57.764 56.400 -0.028 0.000 0.824 349 E CB -1.515 28.179 29.700 -0.011 0.000 0.756 349 E HN 0.172 nan 8.360 nan 0.000 0.477 350 T N 1.297 115.803 114.554 -0.081 0.000 2.781 350 T HA 0.154 4.501 4.350 -0.005 0.000 0.252 350 T C 2.049 176.666 174.700 -0.139 0.000 1.039 350 T CA 1.512 63.552 62.100 -0.099 0.000 1.147 350 T CB -0.280 68.516 68.868 -0.119 0.000 0.865 350 T HN 0.386 nan 8.240 nan 0.000 0.423 351 A N 1.361 124.034 122.820 -0.245 0.000 1.902 351 A HA 0.072 4.389 4.320 -0.005 0.000 0.217 351 A C 2.137 179.671 177.584 -0.083 0.000 1.181 351 A CA 1.159 52.954 52.037 -0.404 0.000 0.623 351 A CB -0.858 17.635 19.000 -0.846 0.000 0.818 351 A HN 0.478 nan 8.150 nan 0.000 0.443 352 L N -1.130 120.093 121.223 -0.000 0.000 2.610 352 L HA 0.019 4.357 4.340 -0.005 0.000 0.232 352 L C 2.317 179.235 176.870 0.080 0.000 1.149 352 L CA 0.555 55.462 54.840 0.111 0.000 0.872 352 L CB -0.206 41.904 42.059 0.084 0.000 0.992 352 L HN 0.445 nan 8.230 nan 0.000 0.447 353 A N -1.889 120.954 122.820 0.040 0.000 2.343 353 A HA 0.012 4.329 4.320 -0.005 0.000 0.223 353 A C 0.625 178.231 177.584 0.037 0.000 1.214 353 A CA -0.160 51.895 52.037 0.032 0.000 0.900 353 A CB 0.048 19.054 19.000 0.010 0.000 0.942 353 A HN 0.194 nan 8.150 nan 0.000 0.507 354 D N 0.520 120.952 120.400 0.053 0.000 2.347 354 D HA 0.243 4.880 4.640 -0.005 0.000 0.235 354 D C -1.897 174.467 176.300 0.107 0.000 1.149 354 D CA -1.658 52.379 54.000 0.062 0.000 0.850 354 D CB 1.519 42.341 40.800 0.037 0.000 1.061 354 D HN -0.032 nan 8.370 nan 0.000 0.487 355 P HA -0.153 nan 4.420 nan 0.000 0.216 355 P C 1.012 178.358 177.300 0.078 0.000 1.150 355 P CA 1.187 64.325 63.100 0.063 0.000 0.843 355 P CB 0.453 32.176 31.700 0.038 0.000 0.787 356 Q N -2.134 117.716 119.800 0.084 0.000 2.119 356 Q HA -0.088 4.249 4.340 -0.005 0.000 0.201 356 Q C 1.887 177.980 176.000 0.155 0.000 0.972 356 Q CA 1.213 57.070 55.803 0.090 0.000 0.847 356 Q CB -1.117 27.652 28.738 0.052 0.000 0.903 356 Q HN 0.242 nan 8.270 nan 0.000 0.433 357 F N -0.368 119.599 119.950 0.029 0.000 2.163 357 F HA -0.121 4.403 4.527 -0.005 0.000 0.297 357 F C 1.780 177.679 175.800 0.165 0.000 1.094 357 F CA 0.736 58.782 58.000 0.076 0.000 1.290 357 F CB -0.113 38.885 39.000 -0.005 0.000 1.017 357 F HN -0.157 nan 8.300 nan 0.000 0.483 358 V N 0.458 120.460 119.914 0.148 0.000 2.407 358 V HA -0.305 3.813 4.120 -0.005 0.000 0.248 358 V C 2.694 178.773 176.094 -0.023 0.000 1.055 358 V CA 1.754 64.076 62.300 0.038 0.000 1.049 358 V CB -1.573 30.293 31.823 0.072 0.000 0.662 358 V HN 0.456 nan 8.190 nan 0.000 0.455 359 A N -0.985 121.848 122.820 0.022 0.000 1.930 359 A HA -0.258 4.059 4.320 -0.005 0.000 0.217 359 A C 1.947 179.529 177.584 -0.003 0.000 1.175 359 A CA 1.737 53.779 52.037 0.007 0.000 0.627 359 A CB -0.842 18.179 19.000 0.035 0.000 0.815 359 A HN 0.735 nan 8.150 nan 0.000 0.443 360 W N 0.761 121.956 121.300 -0.175 0.000 2.355 360 W HA -0.160 4.497 4.660 -0.004 0.000 0.309 360 W C 1.704 178.065 176.519 -0.263 0.000 1.206 360 W CA 1.875 59.095 57.345 -0.208 0.000 1.284 360 W CB -0.361 28.955 29.460 -0.240 0.000 1.145 360 W HN 0.244 nan 8.180 nan 0.000 0.502 361 L N 0.364 121.386 121.223 -0.336 0.000 2.043 361 L HA -0.160 4.177 4.340 -0.005 0.000 0.212 361 L C 2.490 179.128 176.870 -0.387 0.000 1.075 361 L CA 1.645 56.197 54.840 -0.480 0.000 0.752 361 L CB -1.387 40.478 42.059 -0.323 0.000 0.891 361 L HN 0.275 nan 8.230 nan 0.000 0.432 362 G N -1.937 106.710 108.800 -0.255 0.000 2.985 362 G HA2 -0.114 3.843 3.960 -0.005 0.000 0.209 362 G HA3 -0.114 3.843 3.960 -0.005 0.000 0.209 362 G C 0.188 174.974 174.900 -0.191 0.000 1.165 362 G CA -0.203 44.781 45.100 -0.194 0.000 0.776 362 G HN 0.155 nan 8.290 nan 0.000 0.541 363 D N 0.745 120.999 120.400 -0.243 0.000 2.339 363 D HA 0.130 4.767 4.640 -0.005 0.000 0.241 363 D C 1.288 177.451 176.300 -0.228 0.000 1.183 363 D CA -0.418 53.464 54.000 -0.197 0.000 0.859 363 D CB 1.389 42.092 40.800 -0.161 0.000 1.067 363 D HN 0.123 nan 8.370 nan 0.000 0.484 364 E N 2.020 122.126 120.200 -0.156 0.000 2.265 364 E HA -0.168 4.180 4.350 -0.005 0.000 0.196 364 E C 1.531 178.063 176.600 -0.114 0.000 0.996 364 E CA 1.647 57.966 56.400 -0.135 0.000 0.832 364 E CB -0.009 29.634 29.700 -0.095 0.000 0.756 364 E HN 0.516 nan 8.360 nan 0.000 0.491 365 T N -2.228 112.268 114.554 -0.097 0.000 3.088 365 T HA 0.074 4.421 4.350 -0.005 0.000 0.259 365 T C 0.545 175.209 174.700 -0.060 0.000 1.122 365 T CA -0.103 61.962 62.100 -0.059 0.000 1.095 365 T CB 0.042 68.892 68.868 -0.030 0.000 0.930 365 T HN -0.166 nan 8.240 nan 0.000 0.508 366 K N 2.881 123.199 120.400 -0.137 0.000 2.250 366 K HA 0.326 4.643 4.320 -0.005 0.000 0.280 366 K C -0.302 176.175 176.600 -0.205 0.000 1.098 366 K CA -0.326 55.866 56.287 -0.159 0.000 0.916 366 K CB 0.980 33.231 32.500 -0.414 0.000 1.209 366 K HN 0.211 nan 8.250 nan 0.000 0.461 367 K N 2.661 123.030 120.400 -0.051 0.000 2.276 367 K HA 0.226 4.543 4.320 -0.005 0.000 0.283 367 K C -0.047 176.564 176.600 0.018 0.000 1.044 367 K CA -0.505 55.765 56.287 -0.028 0.000 0.944 367 K CB 0.686 33.202 32.500 0.027 0.000 1.012 367 K HN 0.241 nan 8.250 nan 0.000 0.472 368 K N 0.617 121.007 120.400 -0.017 0.000 2.316 368 K HA 0.386 4.703 4.320 -0.005 0.000 0.251 368 K C -0.681 175.991 176.600 0.121 0.000 0.934 368 K CA -0.445 55.877 56.287 0.058 0.000 0.802 368 K CB 1.928 34.398 32.500 -0.050 0.000 1.171 368 K HN 0.311 nan 8.250 nan 0.000 0.426 369 S N 2.669 118.495 115.700 0.209 0.000 2.449 369 S HA 0.639 5.106 4.470 -0.005 0.000 0.310 369 S C -0.647 174.089 174.600 0.227 0.000 1.096 369 S CA -0.801 57.564 58.200 0.275 0.000 1.095 369 S CB 0.476 63.870 63.200 0.324 0.000 1.007 369 S HN 0.455 nan 8.310 nan 0.000 0.474 370 M N 1.909 121.604 119.600 0.158 0.000 2.779 370 M HA 0.574 5.051 4.480 -0.005 0.000 0.277 370 M C -1.686 174.666 176.300 0.085 0.000 1.284 370 M CA -0.724 54.643 55.300 0.111 0.000 0.801 370 M CB 1.743 34.368 32.600 0.042 0.000 1.712 370 M HN 0.609 nan 8.290 nan 0.000 0.453 371 F N 1.711 121.627 119.950 -0.057 0.000 2.499 371 F HA 0.356 4.881 4.527 -0.003 0.000 0.333 371 F C -0.369 175.381 175.800 -0.084 0.000 1.138 371 F CA -0.201 57.744 58.000 -0.092 0.000 0.945 371 F CB 0.791 39.752 39.000 -0.065 0.000 1.181 371 F HN 0.708 nan 8.300 nan 0.000 0.435 372 D N 3.340 123.473 120.400 -0.446 0.000 2.760 372 D HA -0.216 4.421 4.640 -0.005 0.000 0.244 372 D C 1.022 177.220 176.300 -0.169 0.000 1.123 372 D CA 1.012 54.833 54.000 -0.298 0.000 0.719 372 D CB -0.785 39.915 40.800 -0.167 0.000 1.045 372 D HN 0.616 nan 8.370 nan 0.000 0.426 373 S N 0.294 115.892 115.700 -0.170 0.000 2.419 373 S HA -0.255 4.213 4.470 -0.005 0.000 0.235 373 S C 1.858 176.359 174.600 -0.165 0.000 1.019 373 S CA 1.439 59.558 58.200 -0.135 0.000 0.982 373 S CB -0.044 63.083 63.200 -0.122 0.000 0.789 373 S HN 0.569 nan 8.310 nan 0.000 0.490 374 K N 1.782 122.073 120.400 -0.181 0.000 2.097 374 K HA -0.102 4.215 4.320 -0.005 0.000 0.206 374 K C 2.519 178.885 176.600 -0.390 0.000 1.049 374 K CA 1.206 57.378 56.287 -0.191 0.000 0.933 374 K CB -0.231 32.207 32.500 -0.103 0.000 0.717 374 K HN 0.474 nan 8.250 nan 0.000 0.442 375 R N 0.130 120.318 120.500 -0.520 0.000 2.081 375 R HA -0.124 4.214 4.340 -0.005 0.000 0.235 375 R C 2.061 178.009 176.300 -0.586 0.000 1.131 375 R CA 1.466 56.987 56.100 -0.965 0.000 0.960 375 R CB -0.317 29.686 30.300 -0.495 0.000 0.856 375 R HN 0.274 nan 8.270 nan 0.000 0.436 376 A N 0.797 123.441 122.820 -0.294 0.000 1.872 376 A HA 0.003 4.321 4.320 -0.005 0.000 0.214 376 A C 2.408 179.902 177.584 -0.150 0.000 1.187 376 A CA 1.390 53.332 52.037 -0.159 0.000 0.614 376 A CB -0.841 18.107 19.000 -0.087 0.000 0.826 376 A HN 0.533 nan 8.150 nan 0.000 0.442 377 A N -0.471 122.247 122.820 -0.169 0.000 1.908 377 A HA -0.057 4.260 4.320 -0.005 0.000 0.218 377 A C 2.242 179.738 177.584 -0.146 0.000 1.181 377 A CA 2.024 53.972 52.037 -0.148 0.000 0.627 377 A CB -0.965 17.953 19.000 -0.138 0.000 0.818 377 A HN 0.405 nan 8.150 nan 0.000 0.445 378 V N -0.356 119.474 119.914 -0.141 0.000 2.323 378 V HA -0.185 3.932 4.120 -0.005 0.000 0.244 378 V C 3.049 179.242 176.094 0.165 0.000 1.041 378 V CA 1.790 64.100 62.300 0.018 0.000 1.025 378 V CB -1.233 30.706 31.823 0.194 0.000 0.656 378 V HN 0.615 nan 8.190 nan 0.000 0.451 379 A N -0.276 122.592 122.820 0.080 0.000 1.940 379 A HA -0.168 4.150 4.320 -0.005 0.000 0.219 379 A C 2.207 179.865 177.584 0.123 0.000 1.176 379 A CA 1.795 53.921 52.037 0.147 0.000 0.631 379 A CB -0.517 18.504 19.000 0.035 0.000 0.814 379 A HN 0.519 nan 8.150 nan 0.000 0.446 380 L N -1.139 120.093 121.223 0.015 0.000 2.109 380 L HA -0.126 4.212 4.340 -0.005 0.000 0.207 380 L C 2.512 179.328 176.870 -0.090 0.000 1.086 380 L CA 1.295 56.124 54.840 -0.019 0.000 0.760 380 L CB -0.334 41.695 42.059 -0.050 0.000 0.910 380 L HN 0.322 nan 8.230 nan 0.000 0.437 381 K N -0.578 119.680 120.400 -0.237 0.000 2.063 381 K HA -0.208 4.110 4.320 -0.005 0.000 0.208 381 K C 1.868 178.150 176.600 -0.529 0.000 1.048 381 K CA 1.752 57.664 56.287 -0.625 0.000 0.928 381 K CB -0.246 31.495 32.500 -1.265 0.000 0.713 381 K HN 0.259 nan 8.250 nan 0.000 0.442 382 W N 1.295 122.481 121.300 -0.190 0.000 2.525 382 W HA -0.088 4.569 4.660 -0.005 0.000 0.259 382 W C 1.444 177.999 176.519 0.061 0.000 1.253 382 W CA 0.739 58.157 57.345 0.120 0.000 1.262 382 W CB 0.191 29.755 29.460 0.172 0.000 1.122 382 W HN -0.027 nan 8.180 nan 0.000 0.607 383 K N -0.535 119.975 120.400 0.184 0.000 2.358 383 K HA 0.259 4.577 4.320 -0.005 0.000 0.197 383 K C 1.267 177.900 176.600 0.056 0.000 1.025 383 K CA 0.550 56.908 56.287 0.118 0.000 1.104 383 K CB 0.490 33.044 32.500 0.092 0.000 0.855 383 K HN 0.029 nan 8.250 nan 0.000 0.531 384 G N 2.064 110.867 108.800 0.005 0.000 2.147 384 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.244 384 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.244 384 G C -0.070 174.805 174.900 -0.042 0.000 1.005 384 G CA -0.127 44.959 45.100 -0.022 0.000 0.713 384 G HN 0.244 nan 8.290 nan 0.000 0.515 385 I N 0.252 120.785 120.570 -0.062 0.000 2.406 385 I HA 0.391 4.558 4.170 -0.005 0.000 0.290 385 I C 0.237 176.291 176.117 -0.105 0.000 0.999 385 I CA -0.772 60.493 61.300 -0.058 0.000 1.124 385 I CB 1.931 39.921 38.000 -0.017 0.000 1.289 385 I HN 0.152 nan 8.210 nan 0.000 0.441 386 E N 6.019 126.156 120.200 -0.105 0.000 2.200 386 E HA 0.328 4.676 4.350 -0.005 0.000 0.283 386 E C -1.440 175.078 176.600 -0.138 0.000 1.015 386 E CA -0.870 55.454 56.400 -0.126 0.000 0.819 386 E CB 1.612 31.246 29.700 -0.111 0.000 1.081 386 E HN 0.378 nan 8.360 nan 0.000 0.397 387 L N 5.955 127.090 121.223 -0.148 0.000 2.272 387 L HA 0.394 4.732 4.340 -0.005 0.000 0.289 387 L C -1.438 175.329 176.870 -0.172 0.000 1.032 387 L CA -0.177 54.562 54.840 -0.169 0.000 0.810 387 L CB 0.665 42.636 42.059 -0.147 0.000 1.205 387 L HN 0.631 nan 8.230 nan 0.000 0.422 388 C N 2.608 121.781 119.300 -0.211 0.000 2.971 388 C HA 0.826 5.284 4.460 -0.005 0.000 0.310 388 C C 1.055 175.908 174.990 -0.229 0.000 1.285 388 C CA 0.004 58.908 59.018 -0.190 0.000 1.593 388 C CB 1.390 29.028 27.740 -0.170 0.000 2.076 388 C HN 1.078 nan 8.230 nan 0.000 0.472 389 G N 0.629 109.326 108.800 -0.172 0.000 2.143 389 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.249 389 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.249 389 G C -0.099 174.724 174.900 -0.128 0.000 0.981 389 G CA 0.234 45.236 45.100 -0.164 0.000 0.665 389 G HN 0.883 nan 8.290 nan 0.000 0.528 390 V N 2.241 122.088 119.914 -0.112 0.000 2.403 390 V HA 0.348 4.465 4.120 -0.005 0.000 0.265 390 V C 1.641 177.719 176.094 -0.028 0.000 1.034 390 V CA 1.121 63.380 62.300 -0.068 0.000 1.036 390 V CB 0.847 32.621 31.823 -0.081 0.000 1.032 390 V HN 0.825 nan 8.190 nan 0.000 0.478 391 S N 4.018 119.732 115.700 0.022 0.000 2.517 391 S HA 0.238 4.705 4.470 -0.005 0.000 0.214 391 S C -0.038 174.651 174.600 0.149 0.000 0.991 391 S CA -0.105 58.130 58.200 0.058 0.000 0.906 391 S CB 0.105 63.338 63.200 0.054 0.000 0.789 391 S HN 0.570 nan 8.310 nan 0.000 0.513 392 F N 1.692 121.624 119.950 -0.029 0.000 2.588 392 F HA 0.543 5.068 4.527 -0.004 0.000 0.318 392 F C -2.051 173.723 175.800 -0.042 0.000 1.155 392 F CA -0.917 57.065 58.000 -0.030 0.000 0.967 392 F CB 1.740 40.726 39.000 -0.024 0.000 1.236 392 F HN -0.047 nan 8.300 nan 0.000 0.455 393 D N 6.201 126.148 120.400 -0.756 0.000 2.471 393 D HA 0.158 4.795 4.640 -0.005 0.000 0.245 393 D C 0.512 176.225 176.300 -0.978 0.000 1.116 393 D CA -0.309 53.306 54.000 -0.641 0.000 0.853 393 D CB 1.824 42.392 40.800 -0.386 0.000 1.123 393 D HN 0.693 nan 8.370 nan 0.000 0.540 394 L N 5.185 125.928 121.223 -0.799 0.000 2.131 394 L HA -0.078 4.259 4.340 -0.005 0.000 0.210 394 L C 1.835 178.439 176.870 -0.443 0.000 1.092 394 L CA 1.438 55.931 54.840 -0.579 0.000 0.759 394 L CB -0.580 41.451 42.059 -0.046 0.000 0.903 394 L HN 0.533 nan 8.230 nan 0.000 0.435 395 L N -0.856 119.925 121.223 -0.737 0.000 1.994 395 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 395 L C 2.262 178.933 176.870 -0.330 0.000 1.071 395 L CA 1.894 56.247 54.840 -0.812 0.000 0.745 395 L CB -0.629 40.647 42.059 -1.305 0.000 0.892 395 L HN 0.275 nan 8.230 nan 0.000 0.431 396 L N -0.583 120.446 121.223 -0.324 0.000 2.093 396 L HA -0.139 4.198 4.340 -0.005 0.000 0.208 396 L C 2.674 179.534 176.870 -0.018 0.000 1.085 396 L CA 1.012 55.781 54.840 -0.119 0.000 0.755 396 L CB -1.014 40.955 42.059 -0.151 0.000 0.904 396 L HN 0.400 nan 8.230 nan 0.000 0.435 397 A N 0.264 122.998 122.820 -0.144 0.000 1.873 397 A HA -0.135 4.182 4.320 -0.005 0.000 0.215 397 A C 2.563 180.302 177.584 0.258 0.000 1.186 397 A CA 1.669 53.730 52.037 0.039 0.000 0.616 397 A CB -0.666 18.315 19.000 -0.032 0.000 0.823 397 A HN 0.375 nan 8.150 nan 0.000 0.442 398 A N -1.508 121.457 122.820 0.242 0.000 1.902 398 A HA -0.115 4.203 4.320 -0.005 0.000 0.217 398 A C 2.147 179.903 177.584 0.287 0.000 1.181 398 A CA 1.705 53.992 52.037 0.417 0.000 0.623 398 A CB -0.823 18.387 19.000 0.349 0.000 0.818 398 A HN 0.745 nan 8.150 nan 0.000 0.443 399 Y N 0.605 120.954 120.300 0.081 0.000 2.181 399 Y HA -0.141 4.406 4.550 -0.005 0.000 0.288 399 Y C 1.868 177.804 175.900 0.060 0.000 1.146 399 Y CA 1.779 59.912 58.100 0.056 0.000 1.164 399 Y CB -0.300 38.161 38.460 0.003 0.000 0.982 399 Y HN 0.217 nan 8.280 nan 0.000 0.515 400 L N -0.762 120.446 121.223 -0.025 0.000 2.156 400 L HA -0.191 4.146 4.340 -0.005 0.000 0.208 400 L C 2.410 179.238 176.870 -0.070 0.000 1.095 400 L CA 0.827 55.592 54.840 -0.126 0.000 0.770 400 L CB -0.539 41.512 42.059 -0.014 0.000 0.914 400 L HN 0.263 nan 8.230 nan 0.000 0.439 401 L N -0.843 120.403 121.223 0.039 0.000 2.056 401 L HA -0.084 4.253 4.340 -0.005 0.000 0.207 401 L C 0.261 177.193 176.870 0.104 0.000 1.078 401 L CA 0.972 55.847 54.840 0.058 0.000 0.749 401 L CB -0.011 42.091 42.059 0.072 0.000 0.901 401 L HN 0.254 nan 8.230 nan 0.000 0.433 402 D N -2.070 118.384 120.400 0.089 0.000 2.296 402 D HA 0.105 4.742 4.640 -0.005 0.000 0.224 402 D C -2.133 174.215 176.300 0.081 0.000 1.324 402 D CA -1.071 53.006 54.000 0.129 0.000 0.940 402 D CB 1.238 42.123 40.800 0.140 0.000 1.492 402 D HN -0.229 nan 8.370 nan 0.000 0.531 403 P HA 0.019 nan 4.420 nan 0.000 0.226 403 P C 1.074 178.451 177.300 0.130 0.000 1.153 403 P CA 0.426 63.550 63.100 0.040 0.000 0.777 403 P CB 0.276 31.884 31.700 -0.152 0.000 0.794 404 A N -0.144 122.738 122.820 0.102 0.000 2.119 404 A HA -0.128 4.189 4.320 -0.005 0.000 0.217 404 A C 2.190 179.834 177.584 0.100 0.000 1.153 404 A CA 0.934 53.029 52.037 0.097 0.000 0.692 404 A CB -0.819 18.232 19.000 0.084 0.000 0.799 404 A HN 0.053 nan 8.150 nan 0.000 0.458 405 Q N -0.883 118.985 119.800 0.113 0.000 2.291 405 Q HA -0.019 4.318 4.340 -0.005 0.000 0.205 405 Q C 1.377 177.453 176.000 0.126 0.000 0.970 405 Q CA 0.920 56.790 55.803 0.112 0.000 0.876 405 Q CB -0.607 28.204 28.738 0.123 0.000 0.935 405 Q HN 0.969 nan 8.270 nan 0.000 0.455 406 G N 0.958 109.847 108.800 0.149 0.000 2.273 406 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.280 406 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.280 406 G C 0.096 175.091 174.900 0.157 0.000 1.047 406 G CA 0.309 45.497 45.100 0.147 0.000 0.869 406 G HN 0.218 nan 8.290 nan 0.000 0.502 407 V N 1.392 121.420 119.914 0.190 0.000 2.458 407 V HA 0.273 4.390 4.120 -0.005 0.000 0.287 407 V C 1.136 177.381 176.094 0.253 0.000 1.009 407 V CA 1.203 63.638 62.300 0.225 0.000 1.091 407 V CB 1.008 32.994 31.823 0.271 0.000 0.960 407 V HN 0.657 nan 8.190 nan 0.000 0.476 408 D N 1.998 122.549 120.400 0.252 0.000 2.539 408 D HA 0.139 4.776 4.640 -0.005 0.000 0.232 408 D C -0.115 176.369 176.300 0.305 0.000 1.256 408 D CA -0.176 53.992 54.000 0.280 0.000 0.810 408 D CB 0.523 41.428 40.800 0.175 0.000 1.090 408 D HN 0.634 nan 8.370 nan 0.000 0.519 409 D N -1.456 119.044 120.400 0.168 0.000 2.583 409 D HA 0.123 4.761 4.640 -0.005 0.000 0.248 409 D C 0.982 176.906 176.300 -0.627 0.000 1.209 409 D CA -0.866 52.996 54.000 -0.231 0.000 0.848 409 D CB 1.410 42.172 40.800 -0.064 0.000 1.431 409 D HN -0.240 nan 8.370 nan 0.000 0.436 410 V N 0.653 119.982 119.914 -0.976 0.000 2.392 410 V HA -0.189 3.929 4.120 -0.005 0.000 0.249 410 V C 2.567 178.525 176.094 -0.227 0.000 1.059 410 V CA 2.651 64.525 62.300 -0.710 0.000 1.051 410 V CB -1.143 30.366 31.823 -0.523 0.000 0.658 410 V HN 0.792 nan 8.190 nan 0.000 0.455 411 A N -0.002 122.748 122.820 -0.116 0.000 1.933 411 A HA -0.121 4.196 4.320 -0.005 0.000 0.218 411 A C 2.414 180.032 177.584 0.058 0.000 1.175 411 A CA 2.113 54.160 52.037 0.017 0.000 0.628 411 A CB -0.689 18.337 19.000 0.042 0.000 0.814 411 A HN 0.582 nan 8.150 nan 0.000 0.444 412 A N -0.361 122.489 122.820 0.051 0.000 1.929 412 A HA 0.253 4.571 4.320 -0.005 0.000 0.216 412 A C 2.466 180.147 177.584 0.161 0.000 1.176 412 A CA 1.806 53.907 52.037 0.106 0.000 0.628 412 A CB -0.864 18.206 19.000 0.117 0.000 0.816 412 A HN 0.976 nan 8.150 nan 0.000 0.444 413 A N -0.042 122.882 122.820 0.173 0.000 1.898 413 A HA 0.214 4.531 4.320 -0.005 0.000 0.216 413 A C 2.482 180.261 177.584 0.325 0.000 1.181 413 A CA 1.872 54.075 52.037 0.278 0.000 0.620 413 A CB -0.979 18.144 19.000 0.205 0.000 0.819 413 A HN 1.015 nan 8.150 nan 0.000 0.442 414 A N -0.340 122.592 122.820 0.187 0.000 1.972 414 A HA -0.164 4.153 4.320 -0.005 0.000 0.219 414 A C 2.096 179.832 177.584 0.253 0.000 1.169 414 A CA 1.923 54.085 52.037 0.208 0.000 0.635 414 A CB -0.430 18.656 19.000 0.143 0.000 0.810 414 A HN 0.528 nan 8.150 nan 0.000 0.446 415 K N -0.828 119.691 120.400 0.198 0.000 2.209 415 K HA -0.037 4.281 4.320 -0.005 0.000 0.204 415 K C 1.841 178.521 176.600 0.133 0.000 1.048 415 K CA 1.241 57.619 56.287 0.153 0.000 0.940 415 K CB -0.229 32.340 32.500 0.115 0.000 0.729 415 K HN 0.545 nan 8.250 nan 0.000 0.451 416 M N 0.231 119.927 119.600 0.159 0.000 2.358 416 M HA -0.111 4.366 4.480 -0.005 0.000 0.264 416 M C 0.832 177.153 176.300 0.035 0.000 1.064 416 M CA 1.300 56.654 55.300 0.090 0.000 1.093 416 M CB 0.286 32.952 32.600 0.110 0.000 1.401 416 M HN -0.134 nan 8.290 nan 0.000 0.440 417 K N 0.339 120.803 120.400 0.105 0.000 2.618 417 K HA 0.158 4.475 4.320 -0.005 0.000 0.207 417 K C -0.080 176.597 176.600 0.127 0.000 1.058 417 K CA 0.073 56.408 56.287 0.079 0.000 1.086 417 K CB 0.736 33.300 32.500 0.106 0.000 0.827 417 K HN 0.195 nan 8.250 nan 0.000 0.481 418 Q N -0.815 119.055 119.800 0.117 0.000 2.481 418 Q HA -0.262 4.075 4.340 -0.005 0.000 0.272 418 Q C -0.699 175.383 176.000 0.135 0.000 1.157 418 Q CA 0.930 56.792 55.803 0.099 0.000 0.935 418 Q CB -2.956 25.814 28.738 0.053 0.000 1.338 418 Q HN 0.456 nan 8.270 nan 0.000 0.494 419 Y N 0.384 120.723 120.300 0.064 0.000 2.342 419 Y HA 0.366 4.917 4.550 0.001 0.000 0.338 419 Y C 0.710 176.645 175.900 0.057 0.000 0.965 419 Y CA -0.556 57.583 58.100 0.065 0.000 1.159 419 Y CB 0.903 39.416 38.460 0.088 0.000 1.157 419 Y HN 0.044 nan 8.280 nan 0.000 0.486 420 E N 3.559 123.739 120.200 -0.033 0.000 2.758 420 E HA 0.265 4.612 4.350 -0.005 0.000 0.215 420 E C 0.239 176.825 176.600 -0.023 0.000 0.985 420 E CA -0.095 56.327 56.400 0.036 0.000 1.102 420 E CB 0.778 30.486 29.700 0.014 0.000 1.042 420 E HN 0.630 nan 8.360 nan 0.000 0.480 421 A N 1.468 124.183 122.820 -0.176 0.000 2.728 421 A HA 0.301 4.618 4.320 -0.005 0.000 0.258 421 A C -0.044 177.623 177.584 0.139 0.000 1.454 421 A CA 0.047 52.031 52.037 -0.090 0.000 1.146 421 A CB -0.018 18.818 19.000 -0.273 0.000 0.985 421 A HN 0.103 nan 8.150 nan 0.000 0.603 422 V N -0.272 119.736 119.914 0.156 0.000 2.924 422 V HA 0.411 4.529 4.120 -0.005 0.000 0.300 422 V C -0.898 175.267 176.094 0.119 0.000 1.227 422 V CA -0.952 61.444 62.300 0.160 0.000 0.954 422 V CB 1.933 33.864 31.823 0.180 0.000 1.055 422 V HN 0.684 nan 8.190 nan 0.000 0.429 423 R N 5.375 125.950 120.500 0.125 0.000 2.500 423 R HA 0.528 4.865 4.340 -0.005 0.000 0.275 423 R C -2.515 173.829 176.300 0.073 0.000 1.051 423 R CA -1.574 54.555 56.100 0.048 0.000 1.088 423 R CB 0.900 31.160 30.300 -0.066 0.000 1.063 423 R HN 0.500 nan 8.270 nan 0.000 0.511 424 P HA -0.001 nan 4.420 nan 0.000 0.271 424 P C -0.266 177.025 177.300 -0.015 0.000 1.218 424 P CA -0.131 62.984 63.100 0.025 0.000 0.780 424 P CB 0.606 32.315 31.700 0.015 0.000 0.901 425 D N 1.124 121.570 120.400 0.076 0.000 2.149 425 D HA -0.192 4.445 4.640 -0.005 0.000 0.198 425 D C 1.556 177.896 176.300 0.067 0.000 0.990 425 D CA 1.374 55.458 54.000 0.140 0.000 0.839 425 D CB -0.186 40.807 40.800 0.322 0.000 0.948 425 D HN 0.610 nan 8.370 nan 0.000 0.460 426 E N 0.397 120.637 120.200 0.068 0.000 2.153 426 E HA -0.142 4.205 4.350 -0.005 0.000 0.194 426 E C 1.911 178.498 176.600 -0.021 0.000 0.988 426 E CA 0.914 57.348 56.400 0.056 0.000 0.811 426 E CB 0.050 29.782 29.700 0.053 0.000 0.746 426 E HN 0.172 nan 8.360 nan 0.000 0.466 427 A N 0.265 123.037 122.820 -0.080 0.000 1.969 427 A HA -0.089 4.228 4.320 -0.005 0.000 0.218 427 A C 2.247 179.706 177.584 -0.209 0.000 1.169 427 A CA 1.222 53.188 52.037 -0.117 0.000 0.635 427 A CB -0.182 18.752 19.000 -0.110 0.000 0.810 427 A HN 0.219 nan 8.150 nan 0.000 0.445 428 V N -2.048 117.636 119.914 -0.384 0.000 2.426 428 V HA -0.117 4.001 4.120 -0.005 0.000 0.242 428 V C 2.110 177.920 176.094 -0.472 0.000 1.036 428 V CA 1.374 63.319 62.300 -0.592 0.000 1.044 428 V CB -0.895 30.224 31.823 -1.174 0.000 0.688 428 V HN 0.631 nan 8.190 nan 0.000 0.462 429 Y N 0.800 121.050 120.300 -0.084 0.000 2.510 429 Y HA 0.513 5.062 4.550 -0.003 0.000 0.273 429 Y C 1.568 177.456 175.900 -0.020 0.000 1.119 429 Y CA 0.268 58.349 58.100 -0.032 0.000 1.286 429 Y CB -0.471 37.988 38.460 -0.002 0.000 1.061 429 Y HN 0.343 nan 8.280 nan 0.000 0.542 430 G N 1.274 110.125 108.800 0.085 0.000 2.725 430 G HA2 -0.183 3.775 3.960 -0.005 0.000 0.220 430 G HA3 -0.183 3.775 3.960 -0.005 0.000 0.220 430 G C -0.803 174.141 174.900 0.073 0.000 1.357 430 G CA -0.401 44.733 45.100 0.056 0.000 0.866 430 G HN 0.373 nan 8.290 nan 0.000 0.548 431 K N -0.675 119.755 120.400 0.050 0.000 2.501 431 K HA 0.754 5.071 4.320 -0.005 0.000 0.252 431 K C 0.818 177.438 176.600 0.034 0.000 0.934 431 K CA 0.016 56.331 56.287 0.046 0.000 0.797 431 K CB 1.832 34.357 32.500 0.041 0.000 1.270 431 K HN 2.590 nan 8.250 nan 0.000 0.431 432 G N 1.945 110.763 108.800 0.030 0.000 2.543 432 G HA2 -0.440 3.517 3.960 -0.005 0.000 0.286 432 G HA3 -0.440 3.517 3.960 -0.005 0.000 0.286 432 G C 0.954 175.865 174.900 0.018 0.000 1.153 432 G CA 0.712 45.825 45.100 0.022 0.000 0.968 432 G HN 1.052 nan 8.290 nan 0.000 0.544 433 A N -0.130 122.700 122.820 0.016 0.000 2.066 433 A HA 0.203 4.521 4.320 -0.005 0.000 0.218 433 A C 2.061 179.655 177.584 0.017 0.000 1.157 433 A CA 2.236 54.281 52.037 0.013 0.000 0.670 433 A CB -0.284 18.723 19.000 0.011 0.000 0.804 433 A HN 0.593 nan 8.150 nan 0.000 0.453 434 K N -0.550 119.862 120.400 0.020 0.000 2.404 434 K HA 0.069 4.386 4.320 -0.005 0.000 0.194 434 K C 0.747 177.368 176.600 0.035 0.000 1.023 434 K CA -0.283 56.018 56.287 0.023 0.000 1.094 434 K CB 0.167 32.680 32.500 0.020 0.000 0.841 434 K HN 0.359 nan 8.250 nan 0.000 0.523 435 R N 1.679 122.202 120.500 0.039 0.000 2.449 435 R HA 0.185 4.523 4.340 -0.005 0.000 0.296 435 R C -1.059 175.275 176.300 0.056 0.000 1.047 435 R CA 0.151 56.285 56.100 0.057 0.000 1.018 435 R CB 0.368 30.694 30.300 0.043 0.000 0.962 435 R HN 0.069 nan 8.270 nan 0.000 0.428 436 A N 3.655 126.531 122.820 0.093 0.000 2.604 436 A HA 0.356 4.673 4.320 -0.005 0.000 0.295 436 A C -1.265 176.423 177.584 0.172 0.000 1.067 436 A CA -0.778 51.313 52.037 0.090 0.000 0.683 436 A CB 1.606 20.643 19.000 0.062 0.000 1.281 436 A HN 0.450 nan 8.150 nan 0.000 0.407 437 V N 3.631 123.632 119.914 0.145 0.000 2.508 437 V HA 0.371 4.489 4.120 -0.005 0.000 0.281 437 V C -1.409 174.777 176.094 0.154 0.000 1.041 437 V CA -0.577 61.854 62.300 0.218 0.000 1.016 437 V CB 0.494 32.398 31.823 0.135 0.000 0.984 437 V HN 0.874 nan 8.190 nan 0.000 0.478 438 P HA 0.292 nan 4.420 nan 0.000 0.277 438 P C -0.649 176.680 177.300 0.049 0.000 1.271 438 P CA -0.664 62.468 63.100 0.054 0.000 0.795 438 P CB 0.665 32.358 31.700 -0.011 0.000 1.101 439 D N -0.105 120.307 120.400 0.021 0.000 2.378 439 D HA -0.037 4.601 4.640 -0.005 0.000 0.238 439 D C 1.351 177.652 176.300 0.001 0.000 1.180 439 D CA -0.001 54.009 54.000 0.016 0.000 0.895 439 D CB 0.420 41.223 40.800 0.005 0.000 1.192 439 D HN 0.499 nan 8.370 nan 0.000 0.438 440 E N 0.761 120.961 120.200 0.001 0.000 2.114 440 E HA -0.203 4.144 4.350 -0.005 0.000 0.199 440 E C -0.923 175.602 176.600 -0.125 0.000 1.008 440 E CA 1.301 57.674 56.400 -0.046 0.000 0.810 440 E CB -0.334 29.363 29.700 -0.005 0.000 0.739 440 E HN 0.295 nan 8.360 nan 0.000 0.456 441 P HA -0.113 nan 4.420 nan 0.000 0.217 441 P C 1.374 178.646 177.300 -0.047 0.000 1.151 441 P CA 0.883 63.953 63.100 -0.051 0.000 0.828 441 P CB 0.106 31.791 31.700 -0.026 0.000 0.788 442 V N -0.425 119.458 119.914 -0.051 0.000 2.379 442 V HA -0.171 3.947 4.120 -0.005 0.000 0.245 442 V C 2.359 178.414 176.094 -0.065 0.000 1.044 442 V CA 1.285 63.552 62.300 -0.055 0.000 1.036 442 V CB -1.193 30.593 31.823 -0.062 0.000 0.664 442 V HN 0.040 nan 8.190 nan 0.000 0.453 443 L N 1.189 122.375 121.223 -0.061 0.000 2.017 443 L HA -0.101 4.236 4.340 -0.005 0.000 0.208 443 L C 2.468 179.271 176.870 -0.111 0.000 1.073 443 L CA 2.506 57.341 54.840 -0.009 0.000 0.745 443 L CB -1.024 41.072 42.059 0.063 0.000 0.894 443 L HN 0.216 nan 8.230 nan 0.000 0.432 444 A N -0.930 121.640 122.820 -0.417 0.000 1.908 444 A HA -0.279 4.038 4.320 -0.005 0.000 0.218 444 A C 2.352 179.582 177.584 -0.590 0.000 1.181 444 A CA 1.893 53.426 52.037 -0.840 0.000 0.627 444 A CB -0.789 17.499 19.000 -1.187 0.000 0.818 444 A HN 0.643 nan 8.150 nan 0.000 0.445 445 E N -1.381 118.641 120.200 -0.297 0.000 2.106 445 E HA -0.269 4.079 4.350 -0.005 0.000 0.192 445 E C 1.907 178.433 176.600 -0.124 0.000 0.984 445 E CA 1.267 57.548 56.400 -0.198 0.000 0.806 445 E CB -0.213 29.526 29.700 0.065 0.000 0.750 445 E HN 0.789 nan 8.360 nan 0.000 0.458 446 H N 0.676 119.652 119.070 -0.158 0.000 2.321 446 H HA -0.076 4.477 4.556 -0.006 0.000 0.300 446 H C 2.004 177.284 175.328 -0.079 0.000 1.087 446 H CA 1.843 57.824 56.048 -0.112 0.000 1.319 446 H CB -0.277 29.402 29.762 -0.139 0.000 1.379 446 H HN 0.140 nan 8.280 nan 0.000 0.501 447 L N -0.679 120.447 121.223 -0.161 0.000 2.093 447 L HA -0.129 4.208 4.340 -0.005 0.000 0.208 447 L C 2.543 179.324 176.870 -0.149 0.000 1.085 447 L CA 1.011 55.766 54.840 -0.143 0.000 0.755 447 L CB -0.465 41.639 42.059 0.075 0.000 0.904 447 L HN 0.202 nan 8.230 nan 0.000 0.435 448 V N -0.107 119.670 119.914 -0.229 0.000 2.358 448 V HA -0.233 3.884 4.120 -0.005 0.000 0.246 448 V C 2.631 178.647 176.094 -0.130 0.000 1.047 448 V CA 1.583 63.737 62.300 -0.243 0.000 1.035 448 V CB -0.578 30.907 31.823 -0.562 0.000 0.658 448 V HN 0.406 nan 8.190 nan 0.000 0.452 449 R N -0.057 120.376 120.500 -0.111 0.000 2.096 449 R HA -0.130 4.207 4.340 -0.005 0.000 0.235 449 R C 2.423 178.707 176.300 -0.026 0.000 1.127 449 R CA 1.260 57.352 56.100 -0.013 0.000 0.968 449 R CB -0.269 30.052 30.300 0.035 0.000 0.861 449 R HN 0.498 nan 8.270 nan 0.000 0.440 450 K N 0.250 120.571 120.400 -0.133 0.000 2.026 450 K HA -0.077 4.241 4.320 -0.005 0.000 0.208 450 K C 2.157 178.720 176.600 -0.062 0.000 1.048 450 K CA 1.370 57.569 56.287 -0.147 0.000 0.929 450 K CB -0.133 32.211 32.500 -0.261 0.000 0.713 450 K HN 0.126 nan 8.250 nan 0.000 0.439 451 A N 1.533 124.334 122.820 -0.032 0.000 1.930 451 A HA -0.081 4.236 4.320 -0.005 0.000 0.217 451 A C 2.362 179.992 177.584 0.077 0.000 1.175 451 A CA 1.733 53.792 52.037 0.037 0.000 0.627 451 A CB -0.538 18.479 19.000 0.029 0.000 0.815 451 A HN 0.332 nan 8.150 nan 0.000 0.443 452 A N -0.034 122.815 122.820 0.048 0.000 1.902 452 A HA 0.166 4.483 4.320 -0.005 0.000 0.217 452 A C 2.507 180.148 177.584 0.096 0.000 1.181 452 A CA 2.048 54.151 52.037 0.110 0.000 0.623 452 A CB -1.011 18.058 19.000 0.115 0.000 0.818 452 A HN 1.017 nan 8.150 nan 0.000 0.443 453 A N -0.002 122.786 122.820 -0.053 0.000 1.877 453 A HA -0.095 4.222 4.320 -0.005 0.000 0.216 453 A C 2.123 179.580 177.584 -0.213 0.000 1.186 453 A CA 1.544 53.339 52.037 -0.404 0.000 0.620 453 A CB -0.649 18.106 19.000 -0.409 0.000 0.822 453 A HN 0.494 nan 8.150 nan 0.000 0.443 454 I N -1.688 118.863 120.570 -0.032 0.000 2.163 454 I HA -0.311 3.856 4.170 -0.005 0.000 0.243 454 I C 2.539 178.724 176.117 0.113 0.000 1.085 454 I CA 1.625 62.971 61.300 0.076 0.000 1.347 454 I CB -0.365 37.729 38.000 0.158 0.000 1.044 454 I HN 0.717 nan 8.210 nan 0.000 0.408 455 W N 2.024 123.304 121.300 -0.034 0.000 2.338 455 W HA -0.295 4.359 4.660 -0.009 0.000 0.304 455 W C 2.404 178.889 176.519 -0.057 0.000 1.212 455 W CA 2.134 59.463 57.345 -0.027 0.000 1.264 455 W CB -0.026 29.436 29.460 0.003 0.000 1.142 455 W HN 0.184 nan 8.180 nan 0.000 0.512 456 E N 0.544 120.757 120.200 0.022 0.000 2.112 456 E HA -0.134 4.213 4.350 -0.005 0.000 0.190 456 E C 2.157 178.691 176.600 -0.111 0.000 0.979 456 E CA 1.402 57.764 56.400 -0.064 0.000 0.814 456 E CB -0.826 28.892 29.700 0.030 0.000 0.762 456 E HN 0.337 nan 8.360 nan 0.000 0.460 457 L N 0.434 121.587 121.223 -0.116 0.000 2.509 457 L HA 0.130 4.467 4.340 -0.005 0.000 0.222 457 L C 2.344 179.200 176.870 -0.023 0.000 1.123 457 L CA 0.516 55.359 54.840 0.004 0.000 0.856 457 L CB -0.249 41.824 42.059 0.024 0.000 0.985 457 L HN 0.228 nan 8.230 nan 0.000 0.456 458 E N 1.232 121.243 120.200 -0.314 0.000 2.038 458 E HA -0.305 4.042 4.350 -0.005 0.000 0.195 458 E C 2.321 178.621 176.600 -0.499 0.000 1.000 458 E CA 1.505 57.416 56.400 -0.816 0.000 0.803 458 E CB 0.034 29.179 29.700 -0.925 0.000 0.750 458 E HN 0.344 nan 8.360 nan 0.000 0.448 459 R N 0.298 120.609 120.500 -0.315 0.000 2.082 459 R HA -0.106 4.231 4.340 -0.005 0.000 0.234 459 R C -0.614 175.638 176.300 -0.080 0.000 1.136 459 R CA 2.083 58.067 56.100 -0.194 0.000 0.935 459 R CB -1.113 29.081 30.300 -0.177 0.000 0.842 459 R HN 0.283 nan 8.270 nan 0.000 0.430 460 P HA -0.148 nan 4.420 nan 0.000 0.218 460 P C 1.094 178.402 177.300 0.014 0.000 1.149 460 P CA 1.320 64.420 63.100 -0.001 0.000 0.817 460 P CB -0.205 31.506 31.700 0.020 0.000 0.785 461 F N -0.163 119.780 119.950 -0.012 0.000 2.113 461 F HA -0.068 4.455 4.527 -0.006 0.000 0.297 461 F C 2.604 178.453 175.800 0.081 0.000 1.103 461 F CA 1.196 59.249 58.000 0.088 0.000 1.248 461 F CB -1.259 37.900 39.000 0.266 0.000 0.999 461 F HN -0.263 nan 8.300 nan 0.000 0.475 462 L N -0.413 120.926 121.223 0.194 0.000 2.083 462 L HA -0.243 4.094 4.340 -0.005 0.000 0.209 462 L C 1.981 178.878 176.870 0.045 0.000 1.083 462 L CA 1.192 56.099 54.840 0.112 0.000 0.752 462 L CB -0.634 41.424 42.059 -0.003 0.000 0.899 462 L HN 0.080 nan 8.230 nan 0.000 0.433 463 D N -0.390 120.013 120.400 0.005 0.000 2.144 463 D HA -0.209 4.428 4.640 -0.005 0.000 0.200 463 D C 2.053 178.339 176.300 -0.022 0.000 0.978 463 D CA 1.074 55.063 54.000 -0.018 0.000 0.833 463 D CB 0.060 40.840 40.800 -0.034 0.000 0.961 463 D HN 0.373 nan 8.370 nan 0.000 0.470 464 E N 0.089 120.268 120.200 -0.035 0.000 2.107 464 E HA -0.068 4.279 4.350 -0.005 0.000 0.191 464 E C 2.271 178.855 176.600 -0.026 0.000 0.982 464 E CA 0.190 56.557 56.400 -0.055 0.000 0.809 464 E CB 0.028 29.657 29.700 -0.119 0.000 0.756 464 E HN 0.184 nan 8.360 nan 0.000 0.459 465 L N 0.504 121.736 121.223 0.016 0.000 2.042 465 L HA -0.197 4.140 4.340 -0.005 0.000 0.210 465 L C 2.800 179.672 176.870 0.004 0.000 1.076 465 L CA 1.282 56.140 54.840 0.031 0.000 0.749 465 L CB -0.357 41.758 42.059 0.094 0.000 0.893 465 L HN 0.075 nan 8.230 nan 0.000 0.432 466 R N 0.422 120.925 120.500 0.005 0.000 2.091 466 R HA -0.185 4.152 4.340 -0.005 0.000 0.238 466 R C 2.389 178.671 176.300 -0.030 0.000 1.136 466 R CA 1.579 57.672 56.100 -0.012 0.000 0.959 466 R CB -0.373 29.922 30.300 -0.010 0.000 0.856 466 R HN 0.152 nan 8.270 nan 0.000 0.437 467 R N -0.202 120.280 120.500 -0.029 0.000 2.096 467 R HA -0.048 4.289 4.340 -0.005 0.000 0.235 467 R C 0.844 177.119 176.300 -0.042 0.000 1.127 467 R CA 1.703 57.784 56.100 -0.032 0.000 0.968 467 R CB -0.155 30.127 30.300 -0.030 0.000 0.861 467 R HN 0.251 nan 8.270 nan 0.000 0.440 468 N N 1.173 119.842 118.700 -0.052 0.000 2.521 468 N HA -0.053 4.684 4.740 -0.005 0.000 0.188 468 N C -0.636 174.818 175.510 -0.093 0.000 1.146 468 N CA 0.560 53.565 53.050 -0.076 0.000 0.893 468 N CB 0.224 38.656 38.487 -0.092 0.000 0.975 468 N HN 0.231 nan 8.380 nan 0.000 0.451 469 E N -0.619 119.521 120.200 -0.101 0.000 2.389 469 E HA -0.272 4.075 4.350 -0.005 0.000 0.243 469 E C -0.202 176.321 176.600 -0.130 0.000 1.154 469 E CA 0.274 56.572 56.400 -0.169 0.000 0.723 469 E CB -1.496 28.004 29.700 -0.333 0.000 1.261 469 E HN 0.532 nan 8.360 nan 0.000 0.390 470 Q N -0.603 119.172 119.800 -0.042 0.000 2.171 470 Q HA -0.013 4.324 4.340 -0.005 0.000 0.218 470 Q C 1.329 177.348 176.000 0.032 0.000 0.822 470 Q CA 0.253 56.064 55.803 0.013 0.000 0.987 470 Q CB 0.518 29.261 28.738 0.008 0.000 1.144 470 Q HN 0.374 nan 8.270 nan 0.000 0.494 471 D N 1.088 121.502 120.400 0.023 0.000 2.117 471 D HA -0.217 4.421 4.640 -0.005 0.000 0.197 471 D C 1.507 177.833 176.300 0.044 0.000 0.987 471 D CA 1.046 55.070 54.000 0.041 0.000 0.829 471 D CB -0.088 40.729 40.800 0.027 0.000 0.961 471 D HN 0.173 nan 8.370 nan 0.000 0.460 472 R N -0.329 120.194 120.500 0.038 0.000 2.115 472 R HA 0.040 4.377 4.340 -0.005 0.000 0.226 472 R C 2.450 178.778 176.300 0.047 0.000 1.100 472 R CA 0.305 56.430 56.100 0.042 0.000 0.980 472 R CB -0.339 29.989 30.300 0.047 0.000 0.875 472 R HN 0.146 nan 8.270 nan 0.000 0.445 473 L N 1.009 122.267 121.223 0.058 0.000 2.046 473 L HA -0.140 4.197 4.340 -0.005 0.000 0.208 473 L C 1.973 178.865 176.870 0.037 0.000 1.077 473 L CA 1.490 56.360 54.840 0.050 0.000 0.747 473 L CB -0.412 41.682 42.059 0.058 0.000 0.896 473 L HN 0.119 nan 8.230 nan 0.000 0.432 474 L N -1.541 119.707 121.223 0.041 0.000 2.023 474 L HA -0.088 4.249 4.340 -0.005 0.000 0.205 474 L C 2.292 179.174 176.870 0.020 0.000 1.073 474 L CA 1.800 56.659 54.840 0.032 0.000 0.745 474 L CB -0.613 41.478 42.059 0.053 0.000 0.900 474 L HN 0.068 nan 8.230 nan 0.000 0.435 475 V N -0.446 119.488 119.914 0.033 0.000 2.453 475 V HA -0.167 3.950 4.120 -0.005 0.000 0.247 475 V C 2.178 178.279 176.094 0.012 0.000 1.048 475 V CA 1.892 64.207 62.300 0.026 0.000 1.049 475 V CB -0.553 31.292 31.823 0.037 0.000 0.672 475 V HN 0.506 nan 8.190 nan 0.000 0.457 476 E N -1.095 119.114 120.200 0.014 0.000 2.431 476 E HA 0.110 4.457 4.350 -0.005 0.000 0.200 476 E C 1.604 178.206 176.600 0.003 0.000 0.995 476 E CA 0.181 56.585 56.400 0.007 0.000 0.915 476 E CB 0.617 30.324 29.700 0.012 0.000 0.930 476 E HN 0.414 nan 8.360 nan 0.000 0.496 477 L N 0.338 121.565 121.223 0.006 0.000 2.777 477 L HA 0.105 4.442 4.340 -0.005 0.000 0.172 477 L C 1.853 178.722 176.870 -0.002 0.000 1.179 477 L CA 0.685 55.527 54.840 0.002 0.000 0.859 477 L CB 0.294 42.358 42.059 0.008 0.000 1.269 477 L HN -0.202 nan 8.230 nan 0.000 0.511 478 E N -0.010 120.193 120.200 0.005 0.000 2.072 478 E HA -0.215 4.133 4.350 -0.005 0.000 0.191 478 E C 2.013 178.596 176.600 -0.029 0.000 0.985 478 E CA 1.357 57.757 56.400 0.000 0.000 0.801 478 E CB -0.161 29.555 29.700 0.026 0.000 0.750 478 E HN 0.609 nan 8.360 nan 0.000 0.452 479 Q N -0.113 119.665 119.800 -0.036 0.000 2.046 479 Q HA -0.083 4.254 4.340 -0.005 0.000 0.200 479 Q C -0.544 175.428 176.000 -0.046 0.000 0.975 479 Q CA 1.308 57.078 55.803 -0.055 0.000 0.836 479 Q CB -0.889 27.816 28.738 -0.056 0.000 0.896 479 Q HN 0.221 nan 8.270 nan 0.000 0.428 480 P HA -0.167 nan 4.420 nan 0.000 0.217 480 P C 1.252 178.533 177.300 -0.033 0.000 1.150 480 P CA 0.882 63.963 63.100 -0.032 0.000 0.832 480 P CB 0.007 31.693 31.700 -0.024 0.000 0.787 481 L N -0.551 120.653 121.223 -0.031 0.000 2.083 481 L HA -0.120 4.217 4.340 -0.005 0.000 0.209 481 L C 2.428 179.276 176.870 -0.037 0.000 1.083 481 L CA 1.870 56.689 54.840 -0.035 0.000 0.752 481 L CB -1.498 40.541 42.059 -0.034 0.000 0.899 481 L HN -0.085 nan 8.230 nan 0.000 0.433 482 S N -1.329 114.346 115.700 -0.041 0.000 2.365 482 S HA -0.230 4.238 4.470 -0.005 0.000 0.225 482 S C 2.125 176.708 174.600 -0.028 0.000 1.039 482 S CA 1.847 60.022 58.200 -0.041 0.000 1.033 482 S CB -0.411 62.747 63.200 -0.071 0.000 0.887 482 S HN 0.663 nan 8.310 nan 0.000 0.447 483 S N 1.084 116.762 115.700 -0.037 0.000 2.382 483 S HA 0.037 4.505 4.470 -0.005 0.000 0.228 483 S C 1.741 176.334 174.600 -0.011 0.000 1.027 483 S CA 1.381 59.561 58.200 -0.033 0.000 0.991 483 S CB -0.406 62.768 63.200 -0.044 0.000 0.823 483 S HN 0.549 nan 8.310 nan 0.000 0.469 484 I N 1.261 121.825 120.570 -0.011 0.000 2.202 484 I HA -0.146 4.021 4.170 -0.005 0.000 0.242 484 I C 1.993 178.125 176.117 0.025 0.000 1.091 484 I CA 1.026 62.325 61.300 -0.002 0.000 1.368 484 I CB -0.398 37.590 38.000 -0.021 0.000 1.058 484 I HN 0.224 nan 8.210 nan 0.000 0.410 485 L N 0.656 121.892 121.223 0.022 0.000 2.083 485 L HA -0.204 4.133 4.340 -0.005 0.000 0.209 485 L C 2.859 179.854 176.870 0.209 0.000 1.083 485 L CA 1.259 56.155 54.840 0.094 0.000 0.752 485 L CB -0.761 41.345 42.059 0.079 0.000 0.899 485 L HN 0.248 nan 8.230 nan 0.000 0.433 486 A N 0.057 122.961 122.820 0.140 0.000 1.902 486 A HA -0.217 4.101 4.320 -0.005 0.000 0.217 486 A C 2.177 179.873 177.584 0.186 0.000 1.181 486 A CA 1.659 53.788 52.037 0.155 0.000 0.623 486 A CB -0.393 18.632 19.000 0.041 0.000 0.818 486 A HN 0.454 nan 8.150 nan 0.000 0.443 487 E N -0.614 119.659 120.200 0.122 0.000 2.077 487 E HA -0.188 4.160 4.350 -0.005 0.000 0.193 487 E C 2.104 178.798 176.600 0.156 0.000 0.989 487 E CA 1.530 58.003 56.400 0.122 0.000 0.800 487 E CB -0.297 29.433 29.700 0.049 0.000 0.746 487 E HN 0.668 nan 8.360 nan 0.000 0.452 488 M N 0.593 120.292 119.600 0.165 0.000 2.086 488 M HA -0.197 4.280 4.480 -0.005 0.000 0.261 488 M C 2.095 178.542 176.300 0.245 0.000 1.067 488 M CA 1.593 57.008 55.300 0.191 0.000 1.116 488 M CB -0.222 32.524 32.600 0.243 0.000 1.348 488 M HN 0.055 nan 8.290 nan 0.000 0.407 489 E N -0.230 120.187 120.200 0.361 0.000 2.072 489 E HA -0.193 4.154 4.350 -0.005 0.000 0.191 489 E C 1.836 178.726 176.600 0.484 0.000 0.985 489 E CA 1.234 57.885 56.400 0.420 0.000 0.801 489 E CB -0.261 29.790 29.700 0.585 0.000 0.750 489 E HN 0.402 nan 8.360 nan 0.000 0.452 490 F N 1.700 121.828 119.950 0.297 0.000 2.146 490 F HA -0.122 4.403 4.527 -0.004 0.000 0.298 490 F C 2.217 178.048 175.800 0.051 0.000 1.096 490 F CA 1.269 59.347 58.000 0.130 0.000 1.275 490 F CB -0.437 38.526 39.000 -0.063 0.000 1.008 490 F HN -0.063 nan 8.300 nan 0.000 0.480 491 A N 0.368 123.136 122.820 -0.087 0.000 1.883 491 A HA 0.223 4.541 4.320 -0.005 0.000 0.217 491 A C 1.709 179.143 177.584 -0.250 0.000 1.186 491 A CA 1.568 53.454 52.037 -0.252 0.000 0.624 491 A CB -1.600 17.267 19.000 -0.222 0.000 0.822 491 A HN 1.131 nan 8.150 nan 0.000 0.444 492 G N -2.925 105.746 108.800 -0.216 0.000 2.829 492 G HA2 0.060 4.017 3.960 -0.005 0.000 0.628 492 G HA3 0.060 4.017 3.960 -0.005 0.000 0.628 492 G C -0.556 174.189 174.900 -0.259 0.000 1.412 492 G CA -0.373 44.429 45.100 -0.497 0.000 0.864 492 G HN 1.222 nan 8.290 nan 0.000 0.544 493 V N 0.659 120.438 119.914 -0.225 0.000 2.487 493 V HA 0.585 4.702 4.120 -0.005 0.000 0.298 493 V C 0.434 176.499 176.094 -0.048 0.000 1.028 493 V CA -0.790 61.481 62.300 -0.049 0.000 0.860 493 V CB 1.687 33.560 31.823 0.084 0.000 0.991 493 V HN 1.000 nan 8.190 nan 0.000 0.427 494 K N 3.510 123.891 120.400 -0.032 0.000 2.401 494 K HA 0.440 4.757 4.320 -0.005 0.000 0.278 494 K C -0.856 175.709 176.600 -0.058 0.000 1.018 494 K CA 0.190 56.445 56.287 -0.053 0.000 0.981 494 K CB 0.926 33.400 32.500 -0.043 0.000 0.933 494 K HN 0.467 nan 8.250 nan 0.000 0.477 495 V N 3.726 123.567 119.914 -0.123 0.000 2.555 495 V HA 0.177 4.295 4.120 -0.005 0.000 0.302 495 V C -0.684 175.322 176.094 -0.147 0.000 1.038 495 V CA -0.926 61.239 62.300 -0.224 0.000 0.887 495 V CB 1.725 33.369 31.823 -0.300 0.000 0.991 495 V HN 0.796 nan 8.190 nan 0.000 0.434 496 D N 3.030 123.344 120.400 -0.144 0.000 2.483 496 D HA 0.107 4.744 4.640 -0.005 0.000 0.220 496 D C 1.530 177.772 176.300 -0.097 0.000 1.173 496 D CA 0.273 54.220 54.000 -0.088 0.000 0.964 496 D CB 1.117 41.883 40.800 -0.056 0.000 1.046 496 D HN 0.753 nan 8.370 nan 0.000 0.517 497 T N 0.730 115.233 114.554 -0.086 0.000 2.788 497 T HA -0.187 4.160 4.350 -0.005 0.000 0.268 497 T C 1.660 176.327 174.700 -0.055 0.000 1.044 497 T CA 0.917 62.972 62.100 -0.074 0.000 1.139 497 T CB -0.025 68.808 68.868 -0.059 0.000 0.867 497 T HN 0.271 nan 8.240 nan 0.000 0.454 498 K N 0.631 121.004 120.400 -0.046 0.000 2.097 498 K HA -0.008 4.310 4.320 -0.005 0.000 0.205 498 K C 2.617 179.194 176.600 -0.038 0.000 1.050 498 K CA 1.221 57.486 56.287 -0.036 0.000 0.938 498 K CB -0.166 32.317 32.500 -0.029 0.000 0.718 498 K HN 0.256 nan 8.250 nan 0.000 0.442 499 R N 1.739 122.212 120.500 -0.045 0.000 2.073 499 R HA -0.071 4.267 4.340 -0.005 0.000 0.234 499 R C 2.021 178.291 176.300 -0.050 0.000 1.134 499 R CA 1.311 57.382 56.100 -0.048 0.000 0.952 499 R CB -0.679 29.589 30.300 -0.053 0.000 0.850 499 R HN 0.100 nan 8.270 nan 0.000 0.433 500 L N 0.298 121.487 121.223 -0.058 0.000 2.012 500 L HA -0.192 4.145 4.340 -0.005 0.000 0.210 500 L C 2.388 179.236 176.870 -0.036 0.000 1.073 500 L CA 2.002 56.812 54.840 -0.050 0.000 0.748 500 L CB -0.503 41.519 42.059 -0.062 0.000 0.891 500 L HN 0.373 nan 8.230 nan 0.000 0.431 501 E N -0.709 119.469 120.200 -0.036 0.000 2.153 501 E HA -0.274 4.073 4.350 -0.005 0.000 0.194 501 E C 2.121 178.705 176.600 -0.026 0.000 0.988 501 E CA 0.929 57.312 56.400 -0.028 0.000 0.811 501 E CB 0.030 29.715 29.700 -0.027 0.000 0.746 501 E HN 0.307 nan 8.360 nan 0.000 0.466 502 Q N 0.281 120.064 119.800 -0.029 0.000 2.137 502 Q HA -0.004 4.333 4.340 -0.005 0.000 0.198 502 Q C 1.882 177.864 176.000 -0.029 0.000 0.960 502 Q CA 1.261 57.048 55.803 -0.027 0.000 0.847 502 Q CB 0.084 28.805 28.738 -0.028 0.000 0.915 502 Q HN 0.252 nan 8.270 nan 0.000 0.448 503 M N -1.165 118.415 119.600 -0.033 0.000 2.175 503 M HA -0.047 4.431 4.480 -0.005 0.000 0.264 503 M C 1.957 178.240 176.300 -0.028 0.000 1.063 503 M CA 1.486 56.766 55.300 -0.034 0.000 1.119 503 M CB -0.466 32.111 32.600 -0.037 0.000 1.377 503 M HN 0.397 nan 8.290 nan 0.000 0.415 504 G N 0.490 109.275 108.800 -0.025 0.000 2.422 504 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.218 504 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.218 504 G C 1.651 176.537 174.900 -0.023 0.000 1.146 504 G CA 0.658 45.744 45.100 -0.023 0.000 0.769 504 G HN 0.395 nan 8.290 nan 0.000 0.547 505 K N 0.192 120.580 120.400 -0.021 0.000 2.103 505 K HA -0.005 4.313 4.320 -0.005 0.000 0.204 505 K C 2.410 179.000 176.600 -0.017 0.000 1.052 505 K CA 1.047 57.324 56.287 -0.017 0.000 0.945 505 K CB -0.051 32.440 32.500 -0.015 0.000 0.722 505 K HN 0.380 nan 8.250 nan 0.000 0.443 506 E N 0.885 121.073 120.200 -0.020 0.000 2.072 506 E HA -0.115 4.232 4.350 -0.005 0.000 0.190 506 E C 2.035 178.622 176.600 -0.022 0.000 0.982 506 E CA 0.721 57.110 56.400 -0.018 0.000 0.803 506 E CB 0.008 29.696 29.700 -0.020 0.000 0.755 506 E HN 0.190 nan 8.360 nan 0.000 0.453 507 L N 0.598 121.801 121.223 -0.032 0.000 2.046 507 L HA -0.162 4.175 4.340 -0.005 0.000 0.208 507 L C 2.559 179.400 176.870 -0.048 0.000 1.077 507 L CA 0.946 55.756 54.840 -0.049 0.000 0.747 507 L CB -0.412 41.612 42.059 -0.059 0.000 0.896 507 L HN 0.155 nan 8.230 nan 0.000 0.432 508 A N -0.444 122.356 122.820 -0.033 0.000 1.972 508 A HA -0.247 4.070 4.320 -0.005 0.000 0.219 508 A C 2.270 179.848 177.584 -0.009 0.000 1.169 508 A CA 1.789 53.812 52.037 -0.022 0.000 0.635 508 A CB -0.420 18.571 19.000 -0.015 0.000 0.810 508 A HN 0.497 nan 8.150 nan 0.000 0.446 509 E N -0.347 119.849 120.200 -0.007 0.000 2.072 509 E HA -0.209 4.139 4.350 -0.005 0.000 0.190 509 E C 2.108 178.713 176.600 0.009 0.000 0.982 509 E CA 1.134 57.536 56.400 0.003 0.000 0.803 509 E CB -0.152 29.550 29.700 0.002 0.000 0.755 509 E HN 0.762 nan 8.360 nan 0.000 0.453 510 Q N 0.206 120.007 119.800 0.002 0.000 2.119 510 Q HA -0.088 4.250 4.340 -0.005 0.000 0.201 510 Q C 2.409 178.414 176.000 0.009 0.000 0.972 510 Q CA 0.902 56.714 55.803 0.014 0.000 0.847 510 Q CB 0.057 28.798 28.738 0.006 0.000 0.903 510 Q HN 0.347 nan 8.270 nan 0.000 0.433 511 L N -0.159 121.052 121.223 -0.020 0.000 2.056 511 L HA -0.123 4.214 4.340 -0.005 0.000 0.207 511 L C 2.367 179.277 176.870 0.067 0.000 1.078 511 L CA 1.131 55.972 54.840 0.002 0.000 0.749 511 L CB -0.703 41.324 42.059 -0.054 0.000 0.901 511 L HN 0.342 nan 8.230 nan 0.000 0.433 512 G N -0.950 107.874 108.800 0.040 0.000 2.418 512 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.217 512 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.217 512 G C 1.556 176.472 174.900 0.027 0.000 1.158 512 G CA 1.279 46.403 45.100 0.040 0.000 0.771 512 G HN 0.271 nan 8.290 nan 0.000 0.545 513 T N 0.838 115.409 114.554 0.030 0.000 2.674 513 T HA -0.123 4.225 4.350 -0.005 0.000 0.265 513 T C 2.557 177.268 174.700 0.019 0.000 1.039 513 T CA 1.405 63.522 62.100 0.027 0.000 1.150 513 T CB -0.389 68.501 68.868 0.037 0.000 0.864 513 T HN 0.044 nan 8.240 nan 0.000 0.427 514 V N 1.436 121.379 119.914 0.049 0.000 2.343 514 V HA -0.165 3.952 4.120 -0.005 0.000 0.247 514 V C 2.536 178.587 176.094 -0.073 0.000 1.051 514 V CA 1.811 64.145 62.300 0.057 0.000 1.036 514 V CB -0.599 31.328 31.823 0.173 0.000 0.654 514 V HN 0.552 nan 8.190 nan 0.000 0.451 515 E N -0.296 119.843 120.200 -0.100 0.000 2.058 515 E HA -0.266 4.081 4.350 -0.005 0.000 0.194 515 E C 2.294 178.533 176.600 -0.601 0.000 0.997 515 E CA 1.323 57.479 56.400 -0.406 0.000 0.801 515 E CB -0.013 29.574 29.700 -0.188 0.000 0.746 515 E HN 0.537 nan 8.360 nan 0.000 0.450 516 Q N 0.120 119.785 119.800 -0.226 0.000 2.167 516 Q HA -0.136 4.201 4.340 -0.005 0.000 0.202 516 Q C 2.151 178.108 176.000 -0.072 0.000 0.970 516 Q CA 0.948 56.706 55.803 -0.074 0.000 0.855 516 Q CB -0.276 28.484 28.738 0.036 0.000 0.911 516 Q HN 0.086 nan 8.270 nan 0.000 0.438 517 R N 1.070 121.516 120.500 -0.090 0.000 2.092 517 R HA 0.010 4.347 4.340 -0.005 0.000 0.231 517 R C 2.053 178.315 176.300 -0.064 0.000 1.119 517 R CA 0.981 57.055 56.100 -0.042 0.000 0.970 517 R CB -0.542 29.747 30.300 -0.018 0.000 0.864 517 R HN 0.236 nan 8.270 nan 0.000 0.440 518 I N -0.221 120.231 120.570 -0.197 0.000 2.286 518 I HA -0.276 3.891 4.170 -0.005 0.000 0.248 518 I C 1.383 177.464 176.117 -0.060 0.000 1.115 518 I CA 1.166 62.345 61.300 -0.202 0.000 1.392 518 I CB -0.280 37.463 38.000 -0.428 0.000 1.065 518 I HN 0.163 nan 8.210 nan 0.000 0.418 519 Y N 0.435 120.731 120.300 -0.007 0.000 2.373 519 Y HA -0.137 4.410 4.550 -0.005 0.000 0.293 519 Y C 2.490 178.421 175.900 0.053 0.000 1.129 519 Y CA 0.618 58.742 58.100 0.040 0.000 1.226 519 Y CB -0.735 37.720 38.460 -0.009 0.000 1.000 519 Y HN 0.253 nan 8.280 nan 0.000 0.549 520 E N 0.376 120.672 120.200 0.160 0.000 2.072 520 E HA -0.111 4.237 4.350 -0.005 0.000 0.190 520 E C 1.784 178.447 176.600 0.106 0.000 0.982 520 E CA 0.700 57.166 56.400 0.111 0.000 0.803 520 E CB -0.189 29.554 29.700 0.072 0.000 0.755 520 E HN 0.415 nan 8.360 nan 0.000 0.453 521 L N 0.010 121.299 121.223 0.109 0.000 2.376 521 L HA 0.004 4.341 4.340 -0.005 0.000 0.219 521 L C 2.179 179.127 176.870 0.130 0.000 1.133 521 L CA 0.733 55.661 54.840 0.147 0.000 0.816 521 L CB -0.007 42.156 42.059 0.173 0.000 0.933 521 L HN 0.171 nan 8.230 nan 0.000 0.449 522 A N -0.849 122.039 122.820 0.114 0.000 2.197 522 A HA 0.358 4.676 4.320 -0.005 0.000 0.210 522 A C 1.780 179.404 177.584 0.067 0.000 1.180 522 A CA 0.608 52.682 52.037 0.062 0.000 0.846 522 A CB -0.027 19.059 19.000 0.144 0.000 0.884 522 A HN 0.395 nan 8.150 nan 0.000 0.487 523 G N -1.034 107.828 108.800 0.102 0.000 2.168 523 G HA2 -0.274 3.684 3.960 -0.005 0.000 0.257 523 G HA3 -0.274 3.684 3.960 -0.005 0.000 0.257 523 G C -0.006 174.936 174.900 0.070 0.000 0.997 523 G CA 0.845 45.990 45.100 0.076 0.000 0.708 523 G HN 1.030 nan 8.290 nan 0.000 0.520 524 Q N -0.744 119.127 119.800 0.119 0.000 2.426 524 Q HA 0.432 4.770 4.340 -0.005 0.000 0.278 524 Q C -1.187 174.916 176.000 0.172 0.000 1.007 524 Q CA -0.713 55.148 55.803 0.096 0.000 0.850 524 Q CB 1.273 30.043 28.738 0.054 0.000 1.427 524 Q HN 0.402 nan 8.270 nan 0.000 0.391 525 E N 2.601 122.770 120.200 -0.051 0.000 2.266 525 E HA 0.549 4.896 4.350 -0.005 0.000 0.277 525 E C -0.872 175.709 176.600 -0.032 0.000 1.018 525 E CA -0.246 55.890 56.400 -0.441 0.000 0.840 525 E CB 0.983 30.251 29.700 -0.720 0.000 1.082 525 E HN 0.416 nan 8.360 nan 0.000 0.395 526 F N -0.504 119.319 119.950 -0.211 0.000 2.817 526 F HA 0.359 4.883 4.527 -0.005 0.000 0.317 526 F C -1.067 174.779 175.800 0.076 0.000 1.168 526 F CA -1.470 56.515 58.000 -0.024 0.000 0.911 526 F CB 0.793 39.806 39.000 0.022 0.000 1.337 526 F HN 0.126 nan 8.300 nan 0.000 0.464 527 N N 1.891 120.663 118.700 0.121 0.000 2.439 527 N HA 0.290 5.027 4.740 -0.005 0.000 0.243 527 N C 0.784 176.308 175.510 0.023 0.000 1.088 527 N CA -0.127 52.939 53.050 0.026 0.000 0.940 527 N CB 0.419 38.959 38.487 0.088 0.000 1.180 527 N HN 0.780 nan 8.380 nan 0.000 0.505 528 I N 1.905 122.319 120.570 -0.260 0.000 2.361 528 I HA -0.224 3.944 4.170 -0.005 0.000 0.251 528 I C 1.288 177.445 176.117 0.068 0.000 1.133 528 I CA 0.668 61.838 61.300 -0.216 0.000 1.413 528 I CB -0.114 37.488 38.000 -0.664 0.000 1.073 528 I HN 0.390 nan 8.210 nan 0.000 0.424 529 N N 0.611 119.380 118.700 0.116 0.000 2.571 529 N HA -0.048 4.689 4.740 -0.005 0.000 0.189 529 N C 0.621 176.209 175.510 0.130 0.000 1.154 529 N CA 0.411 53.555 53.050 0.157 0.000 0.907 529 N CB 0.019 38.595 38.487 0.149 0.000 0.977 529 N HN 0.116 nan 8.380 nan 0.000 0.449 530 S N 1.118 116.903 115.700 0.141 0.000 2.434 530 S HA 0.341 4.808 4.470 -0.005 0.000 0.318 530 S C -1.781 172.919 174.600 0.166 0.000 1.062 530 S CA -1.694 56.590 58.200 0.140 0.000 1.116 530 S CB 1.211 64.496 63.200 0.142 0.000 0.977 530 S HN -0.095 nan 8.310 nan 0.000 0.480 531 P HA -0.085 nan 4.420 nan 0.000 0.221 531 P C 1.180 178.587 177.300 0.178 0.000 1.145 531 P CA 0.810 64.009 63.100 0.164 0.000 0.795 531 P CB 0.224 32.005 31.700 0.135 0.000 0.775 532 K N -0.030 120.457 120.400 0.145 0.000 2.007 532 K HA -0.132 4.186 4.320 -0.005 0.000 0.206 532 K C 2.137 178.826 176.600 0.150 0.000 1.047 532 K CA 1.262 57.630 56.287 0.135 0.000 0.937 532 K CB -0.184 32.371 32.500 0.091 0.000 0.718 532 K HN 0.091 nan 8.250 nan 0.000 0.438 533 Q N 0.383 120.272 119.800 0.148 0.000 2.167 533 Q HA -0.154 4.183 4.340 -0.005 0.000 0.202 533 Q C 2.126 178.168 176.000 0.071 0.000 0.970 533 Q CA 0.959 56.842 55.803 0.134 0.000 0.855 533 Q CB -0.048 28.823 28.738 0.222 0.000 0.911 533 Q HN 0.223 nan 8.270 nan 0.000 0.438 534 L N 0.497 121.824 121.223 0.175 0.000 2.056 534 L HA -0.025 4.312 4.340 -0.005 0.000 0.207 534 L C 2.122 178.998 176.870 0.010 0.000 1.078 534 L CA 2.106 57.021 54.840 0.124 0.000 0.749 534 L CB -0.929 41.273 42.059 0.239 0.000 0.901 534 L HN 0.154 nan 8.230 nan 0.000 0.433 535 G N -1.196 107.715 108.800 0.184 0.000 2.450 535 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.220 535 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.220 535 G C 1.489 176.490 174.900 0.168 0.000 1.130 535 G CA 1.058 46.381 45.100 0.371 0.000 0.760 535 G HN 0.349 nan 8.290 nan 0.000 0.557 536 V N 1.341 121.308 119.914 0.087 0.000 2.379 536 V HA -0.093 4.024 4.120 -0.005 0.000 0.245 536 V C 2.761 178.748 176.094 -0.177 0.000 1.044 536 V CA 0.953 63.254 62.300 0.002 0.000 1.036 536 V CB -0.262 31.560 31.823 -0.002 0.000 0.664 536 V HN 0.265 nan 8.190 nan 0.000 0.453 537 I N -0.226 120.145 120.570 -0.332 0.000 2.179 537 I HA -0.197 3.971 4.170 -0.005 0.000 0.242 537 I C 2.321 178.184 176.117 -0.423 0.000 1.088 537 I CA 1.871 62.893 61.300 -0.463 0.000 1.357 537 I CB -0.956 36.547 38.000 -0.829 0.000 1.051 537 I HN 0.272 nan 8.210 nan 0.000 0.409 538 L N -0.693 120.228 121.223 -0.503 0.000 2.049 538 L HA -0.128 4.210 4.340 -0.005 0.000 0.203 538 L C 2.316 178.709 176.870 -0.795 0.000 1.074 538 L CA 1.330 55.724 54.840 -0.742 0.000 0.749 538 L CB -0.621 40.766 42.059 -1.120 0.000 0.907 538 L HN 0.071 nan 8.230 nan 0.000 0.439 539 F N -0.659 119.053 119.950 -0.398 0.000 2.776 539 F HA 0.074 4.598 4.527 -0.004 0.000 0.300 539 F C 2.061 177.639 175.800 -0.369 0.000 1.116 539 F CA 0.238 57.937 58.000 -0.502 0.000 1.375 539 F CB -0.055 38.344 39.000 -1.003 0.000 1.109 539 F HN 0.051 nan 8.300 nan 0.000 0.585 540 E N -0.113 119.993 120.200 -0.157 0.000 2.419 540 E HA 0.017 4.364 4.350 -0.005 0.000 0.197 540 E C 1.806 178.348 176.600 -0.095 0.000 0.920 540 E CA -0.001 56.352 56.400 -0.077 0.000 1.085 540 E CB 0.061 29.752 29.700 -0.015 0.000 1.084 540 E HN 0.124 nan 8.360 nan 0.000 0.490 541 K N 1.228 121.546 120.400 -0.137 0.000 2.062 541 K HA 0.001 4.318 4.320 -0.005 0.000 0.205 541 K C 1.801 178.319 176.600 -0.137 0.000 1.051 541 K CA 0.906 57.115 56.287 -0.130 0.000 0.941 541 K CB 0.159 32.564 32.500 -0.158 0.000 0.719 541 K HN 0.032 nan 8.250 nan 0.000 0.440 542 L N 0.700 121.802 121.223 -0.202 0.000 2.592 542 L HA 0.083 4.420 4.340 -0.005 0.000 0.227 542 L C 0.205 176.989 176.870 -0.145 0.000 1.127 542 L CA -0.033 54.690 54.840 -0.196 0.000 0.884 542 L CB 0.300 42.148 42.059 -0.352 0.000 1.065 542 L HN 0.262 nan 8.230 nan 0.000 0.457 543 Q N -0.126 119.588 119.800 -0.143 0.000 2.481 543 Q HA -0.198 4.139 4.340 -0.005 0.000 0.258 543 Q C 0.062 175.987 176.000 -0.126 0.000 0.961 543 Q CA 0.865 56.606 55.803 -0.103 0.000 1.121 543 Q CB -2.084 26.618 28.738 -0.059 0.000 1.503 543 Q HN 0.477 nan 8.270 nan 0.000 0.544 544 L N 1.425 122.532 121.223 -0.194 0.000 2.483 544 L HA 0.110 4.448 4.340 -0.005 0.000 0.276 544 L C -1.495 175.337 176.870 -0.063 0.000 1.213 544 L CA -1.346 53.361 54.840 -0.221 0.000 0.843 544 L CB -0.325 41.538 42.059 -0.327 0.000 1.107 544 L HN -0.143 nan 8.230 nan 0.000 0.487 545 P HA 0.049 nan 4.420 nan 0.000 0.271 545 P C -0.714 176.639 177.300 0.089 0.000 1.216 545 P CA -0.245 62.815 63.100 -0.067 0.000 0.776 545 P CB 0.639 32.228 31.700 -0.186 0.000 0.881 546 V N 4.924 124.835 119.914 -0.005 0.000 2.320 546 V HA 0.099 4.216 4.120 -0.005 0.000 0.265 546 V C 1.435 177.492 176.094 -0.062 0.000 1.048 546 V CA 0.172 62.387 62.300 -0.142 0.000 0.865 546 V CB -0.040 31.677 31.823 -0.176 0.000 1.043 546 V HN 0.512 nan 8.190 nan 0.000 0.474 547 L N 3.087 124.293 121.223 -0.027 0.000 2.416 547 L HA 0.317 4.654 4.340 -0.005 0.000 0.216 547 L C 0.964 177.833 176.870 -0.002 0.000 1.098 547 L CA 0.705 55.550 54.840 0.008 0.000 0.840 547 L CB 0.050 42.139 42.059 0.050 0.000 0.981 547 L HN 0.525 nan 8.230 nan 0.000 0.462 548 K N 1.015 121.396 120.400 -0.031 0.000 2.557 548 K HA 0.370 4.687 4.320 -0.005 0.000 0.261 548 K C -1.559 175.007 176.600 -0.058 0.000 0.932 548 K CA -0.730 55.545 56.287 -0.021 0.000 0.829 548 K CB 2.027 34.534 32.500 0.011 0.000 1.358 548 K HN -0.101 nan 8.250 nan 0.000 0.430 549 K N 0.709 121.085 120.400 -0.041 0.000 2.395 549 K HA 0.501 4.819 4.320 -0.005 0.000 0.247 549 K C -0.366 176.212 176.600 -0.036 0.000 0.973 549 K CA -0.850 55.402 56.287 -0.058 0.000 0.828 549 K CB 1.871 34.327 32.500 -0.074 0.000 1.272 549 K HN 0.664 nan 8.250 nan 0.000 0.439 550 T N -1.495 113.033 114.554 -0.044 0.000 2.902 550 T HA 0.278 4.625 4.350 -0.005 0.000 0.287 550 T C 0.911 175.587 174.700 -0.041 0.000 1.048 550 T CA -0.746 61.339 62.100 -0.025 0.000 0.941 550 T CB 0.793 69.656 68.868 -0.009 0.000 1.432 550 T HN 0.618 nan 8.240 nan 0.000 0.586 551 K N -0.531 119.852 120.400 -0.028 0.000 2.228 551 K HA 0.028 4.346 4.320 -0.005 0.000 0.202 551 K C 2.040 178.611 176.600 -0.048 0.000 1.051 551 K CA 0.967 57.235 56.287 -0.032 0.000 0.960 551 K CB -0.196 32.294 32.500 -0.016 0.000 0.743 551 K HN 0.612 nan 8.250 nan 0.000 0.458 552 T N -0.535 113.988 114.554 -0.052 0.000 3.054 552 T HA 0.244 4.591 4.350 -0.005 0.000 0.255 552 T C 0.277 174.906 174.700 -0.119 0.000 1.035 552 T CA 0.462 62.523 62.100 -0.065 0.000 0.941 552 T CB 0.410 69.257 68.868 -0.035 0.000 1.026 552 T HN 0.430 nan 8.240 nan 0.000 0.533 553 G N -0.098 108.607 108.800 -0.158 0.000 2.498 553 G HA2 0.344 4.301 3.960 -0.005 0.000 0.181 553 G HA3 0.344 4.301 3.960 -0.005 0.000 0.181 553 G C -1.874 172.836 174.900 -0.316 0.000 1.169 553 G CA -0.797 44.111 45.100 -0.320 0.000 0.992 553 G HN 0.177 nan 8.290 nan 0.000 0.490 554 Y N 0.814 121.051 120.300 -0.106 0.000 2.301 554 Y HA 0.674 5.221 4.550 -0.004 0.000 0.325 554 Y C 1.017 176.836 175.900 -0.135 0.000 1.203 554 Y CA -0.284 57.666 58.100 -0.251 0.000 1.255 554 Y CB 1.748 39.921 38.460 -0.478 0.000 1.232 554 Y HN 0.387 nan 8.280 nan 0.000 0.501 555 S N 0.856 116.553 115.700 -0.005 0.000 2.523 555 S HA 0.246 4.713 4.470 -0.005 0.000 0.275 555 S C 0.531 175.230 174.600 0.166 0.000 1.281 555 S CA -0.270 57.967 58.200 0.061 0.000 1.050 555 S CB 0.006 63.224 63.200 0.032 0.000 0.937 555 S HN 0.826 nan 8.310 nan 0.000 0.492 556 T N 1.225 115.896 114.554 0.194 0.000 3.296 556 T HA 0.333 4.681 4.350 -0.005 0.000 0.285 556 T C 0.285 175.082 174.700 0.161 0.000 1.014 556 T CA -0.567 61.672 62.100 0.233 0.000 0.920 556 T CB -0.144 68.868 68.868 0.240 0.000 1.143 556 T HN 0.395 nan 8.240 nan 0.000 0.522 557 S N 1.145 116.922 115.700 0.129 0.000 2.576 557 S HA 0.492 4.960 4.470 -0.005 0.000 0.272 557 S C 1.860 176.520 174.600 0.100 0.000 1.352 557 S CA -0.130 58.131 58.200 0.101 0.000 1.021 557 S CB 0.584 63.832 63.200 0.080 0.000 0.887 557 S HN 0.642 nan 8.310 nan 0.000 0.542 558 A N 1.983 124.854 122.820 0.085 0.000 1.902 558 A HA -0.174 4.143 4.320 -0.005 0.000 0.217 558 A C 1.849 179.477 177.584 0.073 0.000 1.181 558 A CA 1.792 53.876 52.037 0.079 0.000 0.623 558 A CB -0.780 18.260 19.000 0.067 0.000 0.818 558 A HN 0.913 nan 8.150 nan 0.000 0.443 559 D N -0.043 120.395 120.400 0.064 0.000 2.178 559 D HA -0.096 4.542 4.640 -0.005 0.000 0.202 559 D C 1.748 178.090 176.300 0.070 0.000 0.974 559 D CA 1.468 55.502 54.000 0.056 0.000 0.841 559 D CB -0.913 39.911 40.800 0.040 0.000 0.953 559 D HN 0.249 nan 8.370 nan 0.000 0.478 560 V N 0.951 120.916 119.914 0.085 0.000 2.307 560 V HA -0.167 3.950 4.120 -0.005 0.000 0.245 560 V C 2.813 178.986 176.094 0.132 0.000 1.045 560 V CA 1.111 63.476 62.300 0.109 0.000 1.024 560 V CB -0.558 31.340 31.823 0.124 0.000 0.651 560 V HN 0.178 nan 8.190 nan 0.000 0.449 561 L N -0.224 121.076 121.223 0.128 0.000 2.191 561 L HA -0.180 4.157 4.340 -0.005 0.000 0.212 561 L C 2.566 179.496 176.870 0.100 0.000 1.103 561 L CA 1.370 56.281 54.840 0.118 0.000 0.769 561 L CB -0.491 41.631 42.059 0.105 0.000 0.908 561 L HN 0.364 nan 8.230 nan 0.000 0.438 562 E N 0.807 121.058 120.200 0.086 0.000 2.110 562 E HA -0.216 4.132 4.350 -0.005 0.000 0.193 562 E C 2.038 178.683 176.600 0.074 0.000 0.988 562 E CA 1.402 57.843 56.400 0.068 0.000 0.804 562 E CB 0.084 29.816 29.700 0.054 0.000 0.745 562 E HN 0.294 nan 8.360 nan 0.000 0.458 563 K N -0.518 119.938 120.400 0.094 0.000 2.296 563 K HA 0.033 4.350 4.320 -0.005 0.000 0.200 563 K C 1.607 178.315 176.600 0.181 0.000 1.048 563 K CA 0.637 56.992 56.287 0.113 0.000 0.966 563 K CB 0.119 32.688 32.500 0.115 0.000 0.754 563 K HN 0.197 nan 8.250 nan 0.000 0.466 564 L N -0.002 121.337 121.223 0.195 0.000 2.567 564 L HA 0.128 4.465 4.340 -0.005 0.000 0.225 564 L C 2.220 179.241 176.870 0.252 0.000 1.119 564 L CA -0.126 54.890 54.840 0.292 0.000 0.871 564 L CB -0.257 41.910 42.059 0.180 0.000 1.036 564 L HN 0.090 nan 8.230 nan 0.000 0.459 565 A N 1.600 124.498 122.820 0.131 0.000 1.873 565 A HA -0.152 4.165 4.320 -0.005 0.000 0.218 565 A C -0.028 177.573 177.584 0.028 0.000 1.193 565 A CA 1.796 53.877 52.037 0.074 0.000 0.629 565 A CB -1.760 17.264 19.000 0.040 0.000 0.826 565 A HN 0.278 nan 8.150 nan 0.000 0.447 566 P HA -0.125 nan 4.420 nan 0.000 0.221 566 P C 0.628 177.795 177.300 -0.222 0.000 1.145 566 P CA 0.986 63.972 63.100 -0.190 0.000 0.795 566 P CB -0.162 31.344 31.700 -0.323 0.000 0.775 567 Y N -2.616 117.698 120.300 0.023 0.000 2.243 567 Y HA 0.009 4.556 4.550 -0.005 0.000 0.293 567 Y C 1.614 177.548 175.900 0.057 0.000 1.124 567 Y CA 1.126 59.246 58.100 0.033 0.000 1.159 567 Y CB -0.176 38.308 38.460 0.041 0.000 1.008 567 Y HN 0.039 nan 8.280 nan 0.000 0.527 568 H N -0.792 118.345 119.070 0.111 0.000 2.974 568 H HA 0.136 4.689 4.556 -0.004 0.000 0.366 568 H C 0.198 175.537 175.328 0.018 0.000 1.155 568 H CA -0.475 55.599 56.048 0.044 0.000 1.186 568 H CB 1.939 31.712 29.762 0.019 0.000 1.799 568 H HN 0.191 nan 8.280 nan 0.000 0.541 569 E N 3.701 123.902 120.200 0.002 0.000 2.268 569 E HA -0.092 4.255 4.350 -0.005 0.000 0.195 569 E C 1.730 178.430 176.600 0.167 0.000 0.995 569 E CA 0.591 57.025 56.400 0.056 0.000 0.836 569 E CB 0.262 29.939 29.700 -0.037 0.000 0.763 569 E HN 0.630 nan 8.360 nan 0.000 0.491 570 I N 0.207 120.998 120.570 0.369 0.000 2.335 570 I HA -0.258 3.910 4.170 -0.005 0.000 0.251 570 I C 1.842 178.008 176.117 0.082 0.000 1.129 570 I CA 0.680 62.077 61.300 0.163 0.000 1.402 570 I CB 0.133 38.143 38.000 0.016 0.000 1.069 570 I HN 0.061 nan 8.210 nan 0.000 0.424 571 V N 1.953 121.921 119.914 0.090 0.000 2.343 571 V HA -0.304 3.813 4.120 -0.005 0.000 0.247 571 V C 2.432 178.568 176.094 0.071 0.000 1.051 571 V CA 2.338 64.676 62.300 0.062 0.000 1.036 571 V CB -1.054 30.812 31.823 0.073 0.000 0.654 571 V HN 0.630 nan 8.190 nan 0.000 0.451 572 E N 0.894 121.134 120.200 0.067 0.000 2.106 572 E HA -0.266 4.082 4.350 -0.005 0.000 0.192 572 E C 1.788 178.440 176.600 0.087 0.000 0.984 572 E CA 1.937 58.372 56.400 0.059 0.000 0.806 572 E CB -0.592 29.123 29.700 0.024 0.000 0.750 572 E HN 0.730 nan 8.360 nan 0.000 0.458 573 N N 0.753 119.503 118.700 0.083 0.000 2.188 573 N HA -0.031 4.706 4.740 -0.005 0.000 0.184 573 N C 1.867 177.460 175.510 0.138 0.000 1.018 573 N CA 1.229 54.345 53.050 0.109 0.000 0.858 573 N CB -0.057 38.463 38.487 0.056 0.000 0.989 573 N HN 0.165 nan 8.380 nan 0.000 0.426 574 I N 0.543 121.172 120.570 0.097 0.000 2.315 574 I HA -0.212 3.955 4.170 -0.005 0.000 0.248 574 I C 1.818 178.036 176.117 0.169 0.000 1.117 574 I CA 0.860 62.225 61.300 0.109 0.000 1.404 574 I CB -0.128 37.915 38.000 0.072 0.000 1.071 574 I HN 0.150 nan 8.210 nan 0.000 0.419 575 L N -0.252 121.057 121.223 0.144 0.000 2.046 575 L HA -0.269 4.068 4.340 -0.005 0.000 0.208 575 L C 2.731 179.699 176.870 0.163 0.000 1.077 575 L CA 1.476 56.398 54.840 0.137 0.000 0.747 575 L CB -0.824 41.302 42.059 0.112 0.000 0.896 575 L HN 0.383 nan 8.230 nan 0.000 0.432 576 H N -1.212 117.903 119.070 0.074 0.000 2.389 576 H HA -0.251 4.302 4.556 -0.004 0.000 0.299 576 H C 2.236 177.606 175.328 0.069 0.000 1.081 576 H CA 1.893 57.976 56.048 0.057 0.000 1.345 576 H CB 0.152 29.942 29.762 0.047 0.000 1.393 576 H HN 0.337 nan 8.280 nan 0.000 0.520 577 Y N 1.515 121.790 120.300 -0.042 0.000 2.242 577 Y HA -0.139 4.409 4.550 -0.005 0.000 0.291 577 Y C 2.564 178.418 175.900 -0.078 0.000 1.137 577 Y CA 1.163 59.202 58.100 -0.102 0.000 1.181 577 Y CB -0.061 38.355 38.460 -0.074 0.000 0.989 577 Y HN 0.020 nan 8.280 nan 0.000 0.527 578 R N 0.283 120.819 120.500 0.060 0.000 2.092 578 R HA -0.186 4.151 4.340 -0.005 0.000 0.231 578 R C 2.274 178.535 176.300 -0.064 0.000 1.119 578 R CA 1.588 57.694 56.100 0.010 0.000 0.970 578 R CB -0.607 29.748 30.300 0.093 0.000 0.864 578 R HN 0.550 nan 8.270 nan 0.000 0.440 579 Q N 0.727 120.490 119.800 -0.061 0.000 2.016 579 Q HA -0.092 4.245 4.340 -0.005 0.000 0.200 579 Q C 2.208 178.132 176.000 -0.126 0.000 0.978 579 Q CA 1.181 56.947 55.803 -0.061 0.000 0.833 579 Q CB 0.023 28.744 28.738 -0.028 0.000 0.895 579 Q HN 0.281 nan 8.270 nan 0.000 0.427 580 L N -0.346 120.729 121.223 -0.246 0.000 2.056 580 L HA -0.053 4.285 4.340 -0.005 0.000 0.207 580 L C 2.473 179.196 176.870 -0.245 0.000 1.078 580 L CA 1.013 55.697 54.840 -0.260 0.000 0.749 580 L CB -0.714 41.131 42.059 -0.357 0.000 0.901 580 L HN 0.370 nan 8.230 nan 0.000 0.433 581 G N 0.056 108.639 108.800 -0.362 0.000 2.443 581 G HA2 -0.277 3.681 3.960 -0.005 0.000 0.219 581 G HA3 -0.277 3.681 3.960 -0.005 0.000 0.219 581 G C 1.672 176.477 174.900 -0.159 0.000 1.131 581 G CA 0.716 45.611 45.100 -0.342 0.000 0.775 581 G HN 0.186 nan 8.290 nan 0.000 0.547 582 K N 0.430 120.774 120.400 -0.093 0.000 2.057 582 K HA 0.137 4.454 4.320 -0.005 0.000 0.206 582 K C 2.405 179.051 176.600 0.077 0.000 1.050 582 K CA 0.791 57.078 56.287 -0.001 0.000 0.935 582 K CB -0.499 32.032 32.500 0.052 0.000 0.715 582 K HN 0.328 nan 8.250 nan 0.000 0.439 583 L N 0.330 121.607 121.223 0.091 0.000 2.056 583 L HA -0.162 4.175 4.340 -0.005 0.000 0.207 583 L C 2.662 179.588 176.870 0.094 0.000 1.078 583 L CA 1.370 56.311 54.840 0.169 0.000 0.749 583 L CB -0.557 41.536 42.059 0.057 0.000 0.901 583 L HN 0.291 nan 8.230 nan 0.000 0.433 584 Q N 0.238 120.035 119.800 -0.005 0.000 1.967 584 Q HA -0.164 4.174 4.340 -0.005 0.000 0.202 584 Q C 2.330 178.313 176.000 -0.029 0.000 0.985 584 Q CA 2.520 58.306 55.803 -0.029 0.000 0.839 584 Q CB -0.238 28.454 28.738 -0.077 0.000 0.906 584 Q HN 0.324 nan 8.270 nan 0.000 0.423 585 S N -0.685 114.983 115.700 -0.053 0.000 2.355 585 S HA -0.102 4.365 4.470 -0.005 0.000 0.222 585 S C 1.977 176.521 174.600 -0.093 0.000 1.031 585 S CA 1.596 59.758 58.200 -0.063 0.000 0.993 585 S CB -0.536 62.625 63.200 -0.065 0.000 0.859 585 S HN 0.517 nan 8.310 nan 0.000 0.453 586 T N 0.367 114.829 114.554 -0.154 0.000 2.894 586 T HA 0.082 4.429 4.350 -0.005 0.000 0.258 586 T C 1.206 175.661 174.700 -0.409 0.000 1.043 586 T CA 0.912 62.803 62.100 -0.348 0.000 1.141 586 T CB -0.242 68.275 68.868 -0.584 0.000 0.873 586 T HN 0.422 nan 8.240 nan 0.000 0.449 587 Y N -0.153 120.156 120.300 0.016 0.000 2.481 587 Y HA 0.367 4.914 4.550 -0.004 0.000 0.258 587 Y C 1.869 177.782 175.900 0.022 0.000 1.103 587 Y CA -0.401 57.721 58.100 0.037 0.000 1.287 587 Y CB 0.183 38.669 38.460 0.044 0.000 1.108 587 Y HN 0.129 nan 8.280 nan 0.000 0.529 588 I N -0.328 120.306 120.570 0.107 0.000 3.098 588 I HA -0.030 4.137 4.170 -0.005 0.000 0.241 588 I C 1.865 177.991 176.117 0.014 0.000 1.081 588 I CA 0.857 62.187 61.300 0.050 0.000 1.487 588 I CB -0.944 37.070 38.000 0.022 0.000 1.366 588 I HN 0.140 nan 8.210 nan 0.000 0.463 589 E N 1.256 121.454 120.200 -0.004 0.000 2.051 589 E HA -0.144 4.204 4.350 -0.005 0.000 0.192 589 E C 2.173 178.761 176.600 -0.020 0.000 0.991 589 E CA 1.347 57.737 56.400 -0.017 0.000 0.799 589 E CB -0.377 29.309 29.700 -0.024 0.000 0.748 589 E HN 0.542 nan 8.360 nan 0.000 0.449 590 G N 1.191 109.971 108.800 -0.033 0.000 2.432 590 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.219 590 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.219 590 G C 1.522 176.415 174.900 -0.013 0.000 1.135 590 G CA 0.407 45.482 45.100 -0.041 0.000 0.767 590 G HN 0.089 nan 8.290 nan 0.000 0.550 591 L N 0.170 121.402 121.223 0.015 0.000 2.131 591 L HA 0.308 4.645 4.340 -0.005 0.000 0.206 591 L C 2.603 179.475 176.870 0.005 0.000 1.087 591 L CA 0.999 55.865 54.840 0.044 0.000 0.767 591 L CB -0.375 41.744 42.059 0.100 0.000 0.917 591 L HN 0.164 nan 8.230 nan 0.000 0.441 592 L N -0.843 120.375 121.223 -0.009 0.000 2.275 592 L HA -0.195 4.142 4.340 -0.005 0.000 0.215 592 L C 2.327 179.186 176.870 -0.017 0.000 1.119 592 L CA 0.991 55.818 54.840 -0.021 0.000 0.790 592 L CB -0.426 41.620 42.059 -0.023 0.000 0.919 592 L HN 0.236 nan 8.230 nan 0.000 0.443 593 K N -0.321 120.071 120.400 -0.013 0.000 2.217 593 K HA -0.085 4.232 4.320 -0.005 0.000 0.202 593 K C 1.639 178.232 176.600 -0.011 0.000 1.051 593 K CA 1.367 57.646 56.287 -0.014 0.000 0.952 593 K CB 0.072 32.562 32.500 -0.016 0.000 0.736 593 K HN 0.339 nan 8.250 nan 0.000 0.453 594 V N -2.387 117.523 119.914 -0.006 0.000 3.578 594 V HA 0.169 4.286 4.120 -0.005 0.000 0.290 594 V C 0.484 176.582 176.094 0.007 0.000 1.376 594 V CA -0.537 61.763 62.300 0.000 0.000 1.083 594 V CB 0.182 32.009 31.823 0.007 0.000 0.911 594 V HN -0.208 nan 8.190 nan 0.000 0.433 595 V N 3.334 123.246 119.914 -0.003 0.000 2.555 595 V HA 0.325 4.442 4.120 -0.005 0.000 0.286 595 V C 0.754 176.853 176.094 0.010 0.000 1.044 595 V CA -0.403 61.893 62.300 -0.006 0.000 1.026 595 V CB 0.675 32.478 31.823 -0.034 0.000 0.981 595 V HN 0.487 nan 8.190 nan 0.000 0.480 596 R N 6.187 126.712 120.500 0.043 0.000 2.370 596 R HA 0.159 4.496 4.340 -0.005 0.000 0.309 596 R C -1.795 174.521 176.300 0.027 0.000 1.059 596 R CA -1.680 54.450 56.100 0.050 0.000 0.981 596 R CB 0.522 30.898 30.300 0.125 0.000 0.972 596 R HN 0.475 nan 8.270 nan 0.000 0.437 597 P HA -0.145 nan 4.420 nan 0.000 0.220 597 P C 0.632 177.937 177.300 0.008 0.000 1.148 597 P CA 1.077 64.179 63.100 0.003 0.000 0.803 597 P CB 0.262 31.960 31.700 -0.003 0.000 0.782 598 D N -0.898 119.515 120.400 0.021 0.000 2.110 598 D HA -0.101 4.537 4.640 -0.005 0.000 0.202 598 D C 1.544 177.858 176.300 0.023 0.000 0.975 598 D CA 2.037 56.051 54.000 0.025 0.000 0.839 598 D CB -1.542 39.282 40.800 0.039 0.000 0.996 598 D HN 0.209 nan 8.370 nan 0.000 0.464 599 T N -3.329 111.249 114.554 0.041 0.000 3.040 599 T HA 0.140 4.487 4.350 -0.005 0.000 0.250 599 T C 0.638 175.339 174.700 0.001 0.000 1.058 599 T CA -0.306 61.810 62.100 0.026 0.000 0.988 599 T CB 0.092 68.996 68.868 0.060 0.000 0.993 599 T HN -0.083 nan 8.240 nan 0.000 0.519 600 K N 0.676 121.077 120.400 0.002 0.000 3.160 600 K HA -0.123 4.194 4.320 -0.005 0.000 0.280 600 K C -0.411 176.160 176.600 -0.048 0.000 1.154 600 K CA 0.773 57.044 56.287 -0.027 0.000 0.822 600 K CB -1.980 30.496 32.500 -0.040 0.000 1.239 600 K HN 0.583 nan 8.250 nan 0.000 0.489 601 K N 0.206 120.590 120.400 -0.027 0.000 2.221 601 K HA 0.577 4.894 4.320 -0.005 0.000 0.243 601 K C 0.201 176.735 176.600 -0.110 0.000 0.968 601 K CA -0.852 55.369 56.287 -0.111 0.000 0.846 601 K CB 2.129 34.511 32.500 -0.197 0.000 1.141 601 K HN 0.026 nan 8.250 nan 0.000 0.434 602 V N -0.875 118.917 119.914 -0.204 0.000 2.459 602 V HA 0.422 4.540 4.120 -0.005 0.000 0.295 602 V C -0.651 175.239 176.094 -0.339 0.000 1.029 602 V CA -0.653 61.570 62.300 -0.128 0.000 0.874 602 V CB 1.401 33.229 31.823 0.008 0.000 0.985 602 V HN 0.721 nan 8.190 nan 0.000 0.438 603 H N 2.639 121.618 119.070 -0.153 0.000 2.697 603 H HA 0.363 4.916 4.556 -0.004 0.000 0.270 603 H C 0.329 175.504 175.328 -0.255 0.000 1.188 603 H CA -0.234 55.621 56.048 -0.322 0.000 1.322 603 H CB 1.627 30.961 29.762 -0.714 0.000 1.405 603 H HN 0.862 nan 8.280 nan 0.000 0.502 604 T N 2.474 116.966 114.554 -0.103 0.000 2.748 604 T HA 0.303 4.650 4.350 -0.005 0.000 0.304 604 T C 0.560 175.219 174.700 -0.069 0.000 1.041 604 T CA -0.208 61.798 62.100 -0.157 0.000 1.033 604 T CB 0.320 68.956 68.868 -0.386 0.000 0.995 604 T HN 0.416 nan 8.240 nan 0.000 0.536 605 I N 2.531 123.004 120.570 -0.163 0.000 2.418 605 I HA 0.326 4.494 4.170 -0.005 0.000 0.287 605 I C -1.002 175.026 176.117 -0.148 0.000 1.008 605 I CA -0.738 60.506 61.300 -0.093 0.000 1.104 605 I CB 1.429 39.325 38.000 -0.173 0.000 1.264 605 I HN 0.514 nan 8.210 nan 0.000 0.438 606 F N 4.850 124.867 119.950 0.110 0.000 2.411 606 F HA 0.252 4.776 4.527 -0.005 0.000 0.355 606 F C 0.848 176.679 175.800 0.052 0.000 1.117 606 F CA -0.440 57.603 58.000 0.072 0.000 1.139 606 F CB 0.435 39.473 39.000 0.063 0.000 1.120 606 F HN 0.400 nan 8.300 nan 0.000 0.493 607 N N 3.636 122.456 118.700 0.199 0.000 2.406 607 N HA 0.010 4.747 4.740 -0.005 0.000 0.251 607 N C 0.501 176.029 175.510 0.029 0.000 1.069 607 N CA 0.204 53.306 53.050 0.087 0.000 0.947 607 N CB 0.867 39.386 38.487 0.054 0.000 1.111 607 N HN 0.775 nan 8.380 nan 0.000 0.497 608 Q N 2.660 122.429 119.800 -0.052 0.000 2.360 608 Q HA 0.202 4.539 4.340 -0.005 0.000 0.202 608 Q C -0.315 175.386 176.000 -0.499 0.000 0.915 608 Q CA 0.120 55.834 55.803 -0.148 0.000 0.943 608 Q CB 0.372 29.052 28.738 -0.098 0.000 1.064 608 Q HN 0.626 nan 8.270 nan 0.000 0.511 609 A N 0.606 123.067 122.820 -0.599 0.000 3.129 609 A HA 0.333 4.650 4.320 -0.005 0.000 0.282 609 A C -0.045 177.171 177.584 -0.613 0.000 0.948 609 A CA -0.354 50.977 52.037 -1.176 0.000 1.027 609 A CB 0.153 18.763 19.000 -0.650 0.000 1.123 609 A HN 0.445 nan 8.150 nan 0.000 0.485 610 L N -0.541 120.484 121.223 -0.330 0.000 2.775 610 L HA 0.249 4.587 4.340 -0.005 0.000 0.175 610 L C 1.360 178.354 176.870 0.206 0.000 1.110 610 L CA 0.974 55.830 54.840 0.026 0.000 0.862 610 L CB 0.388 42.466 42.059 0.032 0.000 1.381 610 L HN 0.451 nan 8.230 nan 0.000 0.499 611 T N -1.345 113.331 114.554 0.204 0.000 2.932 611 T HA -0.010 4.337 4.350 -0.005 0.000 0.312 611 T C 0.720 175.568 174.700 0.247 0.000 1.071 611 T CA -0.330 61.893 62.100 0.205 0.000 1.128 611 T CB 0.869 69.835 68.868 0.163 0.000 0.984 611 T HN 0.276 nan 8.240 nan 0.000 0.549 612 Q N 1.752 121.632 119.800 0.132 0.000 2.451 612 Q HA 0.024 4.361 4.340 -0.005 0.000 0.206 612 Q C 2.181 178.192 176.000 0.018 0.000 0.947 612 Q CA 1.311 57.151 55.803 0.062 0.000 0.937 612 Q CB -0.207 28.548 28.738 0.029 0.000 1.025 612 Q HN 1.041 nan 8.270 nan 0.000 0.511 613 T N -4.644 109.938 114.554 0.046 0.000 3.014 613 T HA 0.365 4.713 4.350 -0.005 0.000 0.250 613 T C 1.345 176.067 174.700 0.038 0.000 1.060 613 T CA 0.692 62.807 62.100 0.024 0.000 1.040 613 T CB 0.683 69.566 68.868 0.026 0.000 0.971 613 T HN 0.303 nan 8.240 nan 0.000 0.497 614 G N 1.428 110.292 108.800 0.107 0.000 2.184 614 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.206 614 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.206 614 G C 0.183 175.182 174.900 0.164 0.000 0.995 614 G CA -0.431 44.760 45.100 0.151 0.000 0.651 614 G HN 0.601 nan 8.290 nan 0.000 0.511 615 R N -0.318 120.272 120.500 0.150 0.000 2.707 615 R HA 0.640 4.978 4.340 -0.005 0.000 0.270 615 R C 0.729 177.139 176.300 0.182 0.000 1.083 615 R CA -0.188 56.013 56.100 0.168 0.000 1.182 615 R CB 0.422 30.819 30.300 0.160 0.000 1.084 615 R HN 0.259 nan 8.270 nan 0.000 0.528 616 L N 0.159 121.499 121.223 0.195 0.000 2.416 616 L HA 0.381 4.719 4.340 -0.005 0.000 0.262 616 L C 0.483 177.507 176.870 0.256 0.000 1.093 616 L CA -0.425 54.517 54.840 0.170 0.000 0.801 616 L CB 1.536 43.653 42.059 0.097 0.000 1.191 616 L HN 0.733 nan 8.230 nan 0.000 0.459 617 S N -0.540 115.304 115.700 0.242 0.000 2.671 617 S HA 0.740 5.207 4.470 -0.005 0.000 0.299 617 S C -0.768 173.979 174.600 0.244 0.000 1.116 617 S CA -0.705 57.639 58.200 0.240 0.000 0.912 617 S CB 1.999 65.300 63.200 0.168 0.000 1.130 617 S HN 0.551 nan 8.310 nan 0.000 0.501 618 S N 0.459 116.250 115.700 0.152 0.000 2.548 618 S HA 0.790 5.257 4.470 -0.005 0.000 0.276 618 S C -0.927 173.668 174.600 -0.009 0.000 1.129 618 S CA -0.176 58.030 58.200 0.010 0.000 0.931 618 S CB 1.199 64.386 63.200 -0.021 0.000 1.068 618 S HN 1.455 nan 8.310 nan 0.000 0.480 619 T N 0.598 115.113 114.554 -0.065 0.000 2.883 619 T HA 0.635 4.983 4.350 -0.005 0.000 0.301 619 T C -0.807 173.863 174.700 -0.050 0.000 1.158 619 T CA -0.755 61.326 62.100 -0.032 0.000 1.007 619 T CB 1.179 70.038 68.868 -0.015 0.000 1.186 619 T HN 0.724 nan 8.240 nan 0.000 0.499 620 E N 1.257 121.443 120.200 -0.024 0.000 2.222 620 E HA -0.128 4.220 4.350 -0.005 0.000 0.189 620 E C -2.397 174.196 176.600 -0.012 0.000 1.415 620 E CA 0.160 56.550 56.400 -0.018 0.000 0.689 620 E CB -1.016 28.668 29.700 -0.026 0.000 1.107 620 E HN 0.598 nan 8.360 nan 0.000 0.350 621 P HA 0.101 nan 4.420 nan 0.000 0.283 621 P C -0.508 176.803 177.300 0.018 0.000 1.271 621 P CA -0.633 62.485 63.100 0.030 0.000 0.841 621 P CB 0.781 32.537 31.700 0.094 0.000 1.122 622 N N 1.129 119.858 118.700 0.047 0.000 2.411 622 N HA 0.103 4.840 4.740 -0.005 0.000 0.259 622 N C 0.220 175.800 175.510 0.118 0.000 1.103 622 N CA 0.046 53.134 53.050 0.064 0.000 0.954 622 N CB -0.433 38.105 38.487 0.086 0.000 1.085 622 N HN 0.314 nan 8.380 nan 0.000 0.485 623 L N 2.688 123.961 121.223 0.082 0.000 2.769 623 L HA 0.215 4.552 4.340 -0.005 0.000 0.240 623 L C 1.088 178.064 176.870 0.176 0.000 1.163 623 L CA 0.104 55.016 54.840 0.120 0.000 0.962 623 L CB 0.161 42.230 42.059 0.016 0.000 1.258 623 L HN 0.526 nan 8.230 nan 0.000 0.513 624 Q N 0.733 120.630 119.800 0.161 0.000 2.247 624 Q HA 0.086 4.424 4.340 -0.005 0.000 0.204 624 Q C 0.459 176.577 176.000 0.197 0.000 0.872 624 Q CA 0.045 55.943 55.803 0.158 0.000 0.951 624 Q CB 0.411 29.206 28.738 0.094 0.000 1.099 624 Q HN 0.439 nan 8.270 nan 0.000 0.501 625 N N -0.412 118.410 118.700 0.202 0.000 2.451 625 N HA 0.065 4.802 4.740 -0.005 0.000 0.271 625 N C -0.535 175.074 175.510 0.165 0.000 1.410 625 N CA -0.217 52.953 53.050 0.199 0.000 0.884 625 N CB 0.385 39.010 38.487 0.230 0.000 1.332 625 N HN -0.060 nan 8.380 nan 0.000 0.498 626 I N 1.723 122.326 120.570 0.055 0.000 2.556 626 I HA 0.238 4.405 4.170 -0.005 0.000 0.284 626 I C -1.835 174.079 176.117 -0.338 0.000 1.114 626 I CA -1.800 59.393 61.300 -0.179 0.000 1.418 626 I CB -0.120 37.741 38.000 -0.233 0.000 1.394 626 I HN -0.079 nan 8.210 nan 0.000 0.552 627 P HA 0.058 nan 4.420 nan 0.000 0.265 627 P C 0.376 177.512 177.300 -0.272 0.000 1.187 627 P CA 0.315 63.203 63.100 -0.354 0.000 0.766 627 P CB 1.026 32.480 31.700 -0.410 0.000 0.820 628 I N 1.342 121.801 120.570 -0.185 0.000 5.007 628 I HA 0.151 4.318 4.170 -0.005 0.000 0.323 628 I C 2.014 178.067 176.117 -0.106 0.000 1.195 628 I CA 0.284 61.482 61.300 -0.170 0.000 1.407 628 I CB -0.020 37.870 38.000 -0.184 0.000 1.544 628 I HN 0.080 nan 8.210 nan 0.000 0.505 629 R N 0.897 121.353 120.500 -0.075 0.000 2.070 629 R HA 0.028 4.365 4.340 -0.005 0.000 0.233 629 R C 0.139 176.414 176.300 -0.041 0.000 1.137 629 R CA 1.216 57.288 56.100 -0.046 0.000 0.945 629 R CB -0.145 30.140 30.300 -0.026 0.000 0.845 629 R HN 0.242 nan 8.270 nan 0.000 0.430 630 L N 0.944 122.144 121.223 -0.039 0.000 2.309 630 L HA 0.162 4.499 4.340 -0.005 0.000 0.282 630 L C 1.004 177.862 176.870 -0.020 0.000 1.036 630 L CA -0.556 54.270 54.840 -0.023 0.000 0.806 630 L CB 1.709 43.761 42.059 -0.012 0.000 1.220 630 L HN 0.108 nan 8.230 nan 0.000 0.429 631 E N 1.799 121.998 120.200 -0.002 0.000 2.085 631 E HA -0.233 4.114 4.350 -0.005 0.000 0.194 631 E C 1.535 178.145 176.600 0.016 0.000 0.994 631 E CA 1.825 58.240 56.400 0.025 0.000 0.801 631 E CB 0.212 29.930 29.700 0.030 0.000 0.743 631 E HN 0.647 nan 8.360 nan 0.000 0.453 632 E N -0.974 119.226 120.200 0.000 0.000 2.110 632 E HA -0.125 4.223 4.350 -0.005 0.000 0.193 632 E C 2.033 178.611 176.600 -0.037 0.000 0.988 632 E CA 0.964 57.356 56.400 -0.013 0.000 0.804 632 E CB -0.258 29.443 29.700 0.002 0.000 0.745 632 E HN 0.442 nan 8.360 nan 0.000 0.458 633 G N 1.009 109.780 108.800 -0.049 0.000 2.453 633 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.215 633 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.215 633 G C 1.523 176.355 174.900 -0.113 0.000 1.147 633 G CA 0.187 45.229 45.100 -0.097 0.000 0.802 633 G HN 0.066 nan 8.290 nan 0.000 0.535 634 R N 0.675 121.138 120.500 -0.061 0.000 2.127 634 R HA -0.044 4.293 4.340 -0.005 0.000 0.238 634 R C 2.188 178.528 176.300 0.065 0.000 1.134 634 R CA 1.327 57.421 56.100 -0.011 0.000 0.975 634 R CB -0.190 30.146 30.300 0.059 0.000 0.865 634 R HN 0.227 nan 8.270 nan 0.000 0.447 635 K N 0.167 120.550 120.400 -0.028 0.000 2.442 635 K HA -0.091 4.226 4.320 -0.005 0.000 0.198 635 K C 1.665 178.189 176.600 -0.127 0.000 1.044 635 K CA 0.497 56.660 56.287 -0.206 0.000 0.948 635 K CB 0.040 32.412 32.500 -0.213 0.000 0.762 635 K HN 0.210 nan 8.250 nan 0.000 0.472 636 I N 1.113 121.650 120.570 -0.055 0.000 2.361 636 I HA -0.228 3.940 4.170 -0.005 0.000 0.251 636 I C 1.822 178.028 176.117 0.149 0.000 1.133 636 I CA 1.418 62.728 61.300 0.018 0.000 1.413 636 I CB -0.729 37.263 38.000 -0.012 0.000 1.073 636 I HN 0.169 nan 8.210 nan 0.000 0.424 637 R N 0.394 120.964 120.500 0.116 0.000 2.285 637 R HA -0.117 4.221 4.340 -0.005 0.000 0.213 637 R C 1.909 178.416 176.300 0.345 0.000 1.068 637 R CA 0.489 56.737 56.100 0.246 0.000 1.004 637 R CB -0.200 30.032 30.300 -0.115 0.000 0.873 637 R HN 0.545 nan 8.270 nan 0.000 0.467 638 Q N -0.010 119.871 119.800 0.136 0.000 2.364 638 Q HA -0.018 4.319 4.340 -0.005 0.000 0.207 638 Q C 1.789 177.846 176.000 0.094 0.000 0.970 638 Q CA 1.116 56.959 55.803 0.067 0.000 0.888 638 Q CB 0.160 28.803 28.738 -0.158 0.000 0.951 638 Q HN 0.326 nan 8.270 nan 0.000 0.469 639 A N -0.029 122.843 122.820 0.086 0.000 2.169 639 A HA 0.043 4.360 4.320 -0.005 0.000 0.212 639 A C 0.123 177.626 177.584 -0.135 0.000 1.153 639 A CA 0.126 52.126 52.037 -0.063 0.000 0.756 639 A CB 0.098 18.993 19.000 -0.174 0.000 0.813 639 A HN 0.172 nan 8.150 nan 0.000 0.471 640 F N 0.737 120.790 119.950 0.172 0.000 2.350 640 F HA 0.446 4.971 4.527 -0.005 0.000 0.365 640 F C 0.357 176.259 175.800 0.169 0.000 1.122 640 F CA -0.564 57.553 58.000 0.196 0.000 1.139 640 F CB 1.276 40.494 39.000 0.364 0.000 1.220 640 F HN 0.061 nan 8.300 nan 0.000 0.499 641 V N 1.736 121.775 119.914 0.210 0.000 3.113 641 V HA 0.763 4.881 4.120 -0.005 0.000 0.316 641 V C -2.790 173.381 176.094 0.128 0.000 1.125 641 V CA -3.210 59.185 62.300 0.158 0.000 1.026 641 V CB 1.810 33.686 31.823 0.088 0.000 1.080 641 V HN 0.301 nan 8.190 nan 0.000 0.444 642 P HA 0.242 nan 4.420 nan 0.000 0.272 642 P C 0.645 177.959 177.300 0.022 0.000 1.230 642 P CA 0.147 63.321 63.100 0.123 0.000 0.788 642 P CB 0.769 32.595 31.700 0.210 0.000 0.949 643 S N -0.804 114.861 115.700 -0.057 0.000 2.528 643 S HA 0.073 4.540 4.470 -0.005 0.000 0.219 643 S C 0.349 174.771 174.600 -0.297 0.000 0.985 643 S CA 0.283 58.385 58.200 -0.164 0.000 0.914 643 S CB -0.356 62.742 63.200 -0.170 0.000 0.776 643 S HN 0.461 nan 8.310 nan 0.000 0.526 644 E N 0.989 120.926 120.200 -0.438 0.000 2.369 644 E HA 0.482 4.830 4.350 -0.005 0.000 0.270 644 E C -1.120 175.341 176.600 -0.231 0.000 0.909 644 E CA -0.861 55.216 56.400 -0.538 0.000 0.775 644 E CB 1.974 30.957 29.700 -1.194 0.000 1.270 644 E HN 0.116 nan 8.360 nan 0.000 0.445 645 S N 1.739 117.372 115.700 -0.111 0.000 2.549 645 S HA 0.031 4.498 4.470 -0.005 0.000 0.283 645 S C -0.123 174.586 174.600 0.182 0.000 1.320 645 S CA -0.125 58.096 58.200 0.035 0.000 1.058 645 S CB 0.100 63.313 63.200 0.023 0.000 0.882 645 S HN 0.641 nan 8.310 nan 0.000 0.498 646 D N -0.411 120.103 120.400 0.191 0.000 2.945 646 D HA -0.133 4.504 4.640 -0.005 0.000 0.225 646 D C -1.018 175.473 176.300 0.320 0.000 1.158 646 D CA 1.014 55.144 54.000 0.216 0.000 0.805 646 D CB -1.158 39.739 40.800 0.162 0.000 1.098 646 D HN 0.549 nan 8.370 nan 0.000 0.426 647 W N 0.013 121.321 121.300 0.012 0.000 2.578 647 W HA 0.725 5.382 4.660 -0.005 0.000 0.353 647 W C 0.485 177.024 176.519 0.033 0.000 1.088 647 W CA -0.459 56.886 57.345 0.001 0.000 1.235 647 W CB 0.843 30.293 29.460 -0.017 0.000 1.362 647 W HN -0.170 nan 8.180 nan 0.000 0.592 648 L N 3.243 124.583 121.223 0.196 0.000 2.350 648 L HA 0.494 4.831 4.340 -0.005 0.000 0.260 648 L C -0.551 176.439 176.870 0.200 0.000 1.015 648 L CA -1.316 53.643 54.840 0.199 0.000 0.821 648 L CB 1.702 43.882 42.059 0.200 0.000 1.370 648 L HN 0.021 nan 8.230 nan 0.000 0.416 649 I N 1.619 122.329 120.570 0.234 0.000 2.395 649 I HA 0.224 4.392 4.170 -0.005 0.000 0.289 649 I C -0.612 175.680 176.117 0.291 0.000 1.023 649 I CA 0.159 61.589 61.300 0.217 0.000 1.350 649 I CB 0.807 38.929 38.000 0.203 0.000 1.409 649 I HN 0.353 nan 8.210 nan 0.000 0.507 650 F N 5.919 125.926 119.950 0.094 0.000 2.477 650 F HA 0.698 5.222 4.527 -0.005 0.000 0.335 650 F C -0.290 175.570 175.800 0.100 0.000 1.130 650 F CA -0.555 57.519 58.000 0.123 0.000 0.948 650 F CB 1.404 40.410 39.000 0.011 0.000 1.154 650 F HN 0.504 nan 8.300 nan 0.000 0.439 651 A N 4.598 127.329 122.820 -0.149 0.000 2.342 651 A HA 0.934 5.251 4.320 -0.005 0.000 0.323 651 A C -1.389 176.120 177.584 -0.124 0.000 1.125 651 A CA -0.284 51.745 52.037 -0.014 0.000 0.785 651 A CB 1.027 20.106 19.000 0.132 0.000 1.221 651 A HN 1.238 nan 8.150 nan 0.000 0.463 652 A N 2.824 125.654 122.820 0.016 0.000 2.398 652 A HA 0.750 5.067 4.320 -0.005 0.000 0.301 652 A C -1.346 176.233 177.584 -0.009 0.000 1.041 652 A CA -0.535 51.508 52.037 0.010 0.000 0.711 652 A CB 1.121 20.177 19.000 0.092 0.000 1.240 652 A HN 0.927 nan 8.150 nan 0.000 0.420 653 D N 1.263 121.652 120.400 -0.019 0.000 2.738 653 D HA 0.412 5.050 4.640 -0.005 0.000 0.237 653 D C -1.264 175.019 176.300 -0.029 0.000 1.123 653 D CA -0.355 53.646 54.000 0.001 0.000 0.856 653 D CB 0.864 41.715 40.800 0.084 0.000 1.552 653 D HN 0.338 nan 8.370 nan 0.000 0.480 654 Y N 0.529 120.852 120.300 0.039 0.000 2.511 654 Y HA 0.178 4.725 4.550 -0.005 0.000 0.332 654 Y C 1.412 177.317 175.900 0.008 0.000 1.177 654 Y CA 0.237 58.343 58.100 0.010 0.000 1.422 654 Y CB 1.046 39.497 38.460 -0.014 0.000 1.271 654 Y HN 0.314 nan 8.280 nan 0.000 0.550 655 S N 4.515 120.310 115.700 0.159 0.000 2.411 655 S HA 0.143 4.611 4.470 -0.005 0.000 0.294 655 S C -0.328 174.297 174.600 0.042 0.000 1.115 655 S CA -0.712 57.544 58.200 0.094 0.000 1.071 655 S CB 0.009 63.253 63.200 0.075 0.000 0.967 655 S HN 0.718 nan 8.310 nan 0.000 0.488 656 Q N 2.835 122.653 119.800 0.029 0.000 2.453 656 Q HA -0.222 4.115 4.340 -0.005 0.000 0.294 656 Q C 0.693 176.590 176.000 -0.172 0.000 1.295 656 Q CA 0.778 56.556 55.803 -0.042 0.000 0.853 656 Q CB -2.226 26.533 28.738 0.035 0.000 1.193 656 Q HN 0.918 nan 8.270 nan 0.000 0.461 657 I N -0.383 120.106 120.570 -0.134 0.000 2.286 657 I HA -0.304 3.863 4.170 -0.005 0.000 0.248 657 I C 1.705 177.671 176.117 -0.252 0.000 1.115 657 I CA 1.820 62.975 61.300 -0.242 0.000 1.392 657 I CB 0.357 38.161 38.000 -0.325 0.000 1.065 657 I HN 0.244 nan 8.210 nan 0.000 0.418 658 E N 0.847 120.933 120.200 -0.191 0.000 2.047 658 E HA -0.196 4.151 4.350 -0.005 0.000 0.191 658 E C 2.114 178.611 176.600 -0.172 0.000 0.987 658 E CA 1.341 57.637 56.400 -0.173 0.000 0.799 658 E CB -0.344 29.257 29.700 -0.165 0.000 0.752 658 E HN 0.470 nan 8.360 nan 0.000 0.449 659 L N 0.260 121.390 121.223 -0.155 0.000 2.141 659 L HA -0.109 4.228 4.340 -0.005 0.000 0.209 659 L C 2.355 179.135 176.870 -0.149 0.000 1.094 659 L CA 1.035 55.845 54.840 -0.051 0.000 0.763 659 L CB -0.178 41.980 42.059 0.166 0.000 0.908 659 L HN 0.056 nan 8.230 nan 0.000 0.437 660 R N -0.921 119.266 120.500 -0.521 0.000 2.090 660 R HA -0.089 4.248 4.340 -0.005 0.000 0.228 660 R C 2.244 178.372 176.300 -0.288 0.000 1.110 660 R CA 0.922 56.615 56.100 -0.679 0.000 0.973 660 R CB -0.376 29.458 30.300 -0.776 0.000 0.869 660 R HN 0.137 nan 8.270 nan 0.000 0.440 661 V N 1.475 121.243 119.914 -0.243 0.000 2.343 661 V HA -0.226 3.891 4.120 -0.005 0.000 0.247 661 V C 2.157 178.184 176.094 -0.111 0.000 1.051 661 V CA 1.496 63.697 62.300 -0.164 0.000 1.036 661 V CB -0.409 31.307 31.823 -0.179 0.000 0.654 661 V HN 0.242 nan 8.190 nan 0.000 0.451 662 L N 0.920 122.062 121.223 -0.135 0.000 2.046 662 L HA -0.069 4.269 4.340 -0.005 0.000 0.208 662 L C 2.437 179.246 176.870 -0.101 0.000 1.077 662 L CA 2.350 57.091 54.840 -0.165 0.000 0.747 662 L CB -0.972 41.021 42.059 -0.111 0.000 0.896 662 L HN 0.215 nan 8.230 nan 0.000 0.432 663 A N -1.218 121.604 122.820 0.003 0.000 1.902 663 A HA -0.315 4.002 4.320 -0.005 0.000 0.217 663 A C 2.289 179.898 177.584 0.041 0.000 1.181 663 A CA 1.889 53.973 52.037 0.080 0.000 0.623 663 A CB -1.081 18.051 19.000 0.220 0.000 0.818 663 A HN 0.755 nan 8.150 nan 0.000 0.443 664 H N 0.672 119.699 119.070 -0.072 0.000 2.293 664 H HA -0.087 4.466 4.556 -0.005 0.000 0.300 664 H C 1.864 177.138 175.328 -0.090 0.000 1.082 664 H CA 2.166 58.169 56.048 -0.075 0.000 1.308 664 H CB -0.287 29.415 29.762 -0.099 0.000 1.375 664 H HN 0.539 nan 8.280 nan 0.000 0.495 665 I N -1.751 118.732 120.570 -0.144 0.000 2.353 665 I HA 0.053 4.220 4.170 -0.005 0.000 0.248 665 I C 2.310 178.285 176.117 -0.235 0.000 1.119 665 I CA 1.441 62.603 61.300 -0.231 0.000 1.417 665 I CB -0.499 37.364 38.000 -0.228 0.000 1.078 665 I HN 0.310 nan 8.210 nan 0.000 0.421 666 A N 0.531 123.206 122.820 -0.243 0.000 2.072 666 A HA 0.003 4.320 4.320 -0.005 0.000 0.216 666 A C 1.238 178.813 177.584 -0.015 0.000 1.156 666 A CA 0.572 52.558 52.037 -0.084 0.000 0.701 666 A CB -0.523 18.453 19.000 -0.040 0.000 0.816 666 A HN 0.625 nan 8.150 nan 0.000 0.458 667 E N 0.381 120.547 120.200 -0.057 0.000 2.389 667 E HA -0.183 4.164 4.350 -0.005 0.000 0.243 667 E C -0.635 175.981 176.600 0.026 0.000 1.154 667 E CA 0.624 57.005 56.400 -0.033 0.000 0.723 667 E CB -1.370 28.300 29.700 -0.050 0.000 1.261 667 E HN 0.724 nan 8.360 nan 0.000 0.390 668 D N 0.576 121.013 120.400 0.062 0.000 2.339 668 D HA -0.008 4.629 4.640 -0.005 0.000 0.256 668 D C 0.788 177.148 176.300 0.100 0.000 1.214 668 D CA -0.196 53.869 54.000 0.109 0.000 0.877 668 D CB 0.754 41.664 40.800 0.182 0.000 1.111 668 D HN 0.024 nan 8.370 nan 0.000 0.478 669 D N 3.337 123.777 120.400 0.066 0.000 2.104 669 D HA -0.208 4.429 4.640 -0.005 0.000 0.194 669 D C 1.500 177.828 176.300 0.047 0.000 0.994 669 D CA 1.007 55.033 54.000 0.043 0.000 0.830 669 D CB 0.045 40.854 40.800 0.015 0.000 0.959 669 D HN 0.481 nan 8.370 nan 0.000 0.452 670 N N 0.218 118.943 118.700 0.042 0.000 2.106 670 N HA -0.119 4.618 4.740 -0.005 0.000 0.188 670 N C 1.697 177.292 175.510 0.141 0.000 1.029 670 N CA 0.510 53.566 53.050 0.009 0.000 0.848 670 N CB -0.360 38.005 38.487 -0.203 0.000 1.007 670 N HN 0.063 nan 8.380 nan 0.000 0.423 671 L N 0.358 121.754 121.223 0.288 0.000 2.093 671 L HA 0.106 4.444 4.340 -0.005 0.000 0.208 671 L C 2.167 179.132 176.870 0.157 0.000 1.085 671 L CA 1.304 56.273 54.840 0.215 0.000 0.755 671 L CB -0.442 41.715 42.059 0.164 0.000 0.904 671 L HN 0.249 nan 8.230 nan 0.000 0.435 672 M N -1.189 118.507 119.600 0.161 0.000 2.132 672 M HA -0.190 4.287 4.480 -0.005 0.000 0.263 672 M C 2.144 178.518 176.300 0.125 0.000 1.065 672 M CA 1.734 57.134 55.300 0.166 0.000 1.122 672 M CB -0.343 32.323 32.600 0.111 0.000 1.365 672 M HN 0.202 nan 8.290 nan 0.000 0.411 673 E N 0.908 121.149 120.200 0.068 0.000 2.110 673 E HA -0.138 4.209 4.350 -0.005 0.000 0.193 673 E C 1.807 178.409 176.600 0.004 0.000 0.988 673 E CA 1.809 58.229 56.400 0.033 0.000 0.804 673 E CB -0.157 29.548 29.700 0.008 0.000 0.745 673 E HN 0.387 nan 8.360 nan 0.000 0.458 674 A N -0.135 122.657 122.820 -0.047 0.000 1.865 674 A HA -0.165 4.153 4.320 -0.005 0.000 0.217 674 A C 2.065 179.537 177.584 -0.187 0.000 1.191 674 A CA 1.719 53.654 52.037 -0.171 0.000 0.623 674 A CB -1.042 17.773 19.000 -0.308 0.000 0.826 674 A HN 0.379 nan 8.150 nan 0.000 0.444 675 F N -0.315 119.646 119.950 0.018 0.000 2.259 675 F HA -0.012 4.512 4.527 -0.004 0.000 0.298 675 F C 2.477 178.282 175.800 0.009 0.000 1.088 675 F CA 1.241 59.244 58.000 0.005 0.000 1.358 675 F CB -0.347 38.652 39.000 -0.002 0.000 1.040 675 F HN 0.110 nan 8.300 nan 0.000 0.505 676 R N -0.054 120.548 120.500 0.169 0.000 2.148 676 R HA -0.050 4.287 4.340 -0.005 0.000 0.227 676 R C 1.862 178.202 176.300 0.068 0.000 1.103 676 R CA 0.927 57.089 56.100 0.103 0.000 0.983 676 R CB -0.221 30.124 30.300 0.075 0.000 0.874 676 R HN 0.232 nan 8.270 nan 0.000 0.451 677 R N 0.388 120.915 120.500 0.046 0.000 2.310 677 R HA -0.019 4.319 4.340 -0.005 0.000 0.202 677 R C -0.120 176.198 176.300 0.030 0.000 0.933 677 R CA 0.208 56.322 56.100 0.024 0.000 1.054 677 R CB 0.050 30.349 30.300 -0.002 0.000 0.985 677 R HN 0.058 nan 8.270 nan 0.000 0.489 678 D N 1.093 121.531 120.400 0.063 0.000 2.689 678 D HA -0.170 4.467 4.640 -0.005 0.000 0.237 678 D C -0.764 175.553 176.300 0.030 0.000 1.148 678 D CA 0.535 54.584 54.000 0.083 0.000 0.656 678 D CB -0.974 39.871 40.800 0.075 0.000 1.050 678 D HN 0.186 nan 8.370 nan 0.000 0.426 679 L N 0.024 121.229 121.223 -0.030 0.000 2.453 679 L HA 0.205 4.542 4.340 -0.005 0.000 0.261 679 L C 1.250 178.078 176.870 -0.070 0.000 1.179 679 L CA -0.383 54.421 54.840 -0.060 0.000 0.813 679 L CB 0.372 42.371 42.059 -0.101 0.000 1.110 679 L HN 0.141 nan 8.230 nan 0.000 0.466 680 D N 1.468 121.839 120.400 -0.049 0.000 2.342 680 D HA -0.022 4.616 4.640 -0.005 0.000 0.260 680 D C 0.854 177.091 176.300 -0.105 0.000 1.278 680 D CA -0.160 53.811 54.000 -0.047 0.000 0.910 680 D CB 1.025 41.824 40.800 -0.002 0.000 1.079 680 D HN 0.388 nan 8.370 nan 0.000 0.496 681 I N 5.331 125.778 120.570 -0.206 0.000 2.361 681 I HA -0.264 3.903 4.170 -0.005 0.000 0.251 681 I C 1.840 177.855 176.117 -0.170 0.000 1.133 681 I CA 1.420 62.546 61.300 -0.291 0.000 1.413 681 I CB -0.209 37.565 38.000 -0.376 0.000 1.073 681 I HN 0.507 nan 8.210 nan 0.000 0.424 682 H N -0.817 118.263 119.070 0.018 0.000 2.395 682 H HA 0.013 4.567 4.556 -0.005 0.000 0.299 682 H C 2.209 177.551 175.328 0.023 0.000 1.070 682 H CA 1.748 57.815 56.048 0.031 0.000 1.356 682 H CB -0.894 28.897 29.762 0.048 0.000 1.401 682 H HN 0.277 nan 8.280 nan 0.000 0.524 683 T N 1.278 115.905 114.554 0.121 0.000 2.777 683 T HA -0.133 4.214 4.350 -0.005 0.000 0.266 683 T C 2.115 176.844 174.700 0.047 0.000 1.040 683 T CA 1.701 63.847 62.100 0.076 0.000 1.141 683 T CB 0.073 68.969 68.868 0.047 0.000 0.868 683 T HN 0.175 nan 8.240 nan 0.000 0.444 684 K N 1.358 121.767 120.400 0.015 0.000 2.032 684 K HA -0.096 4.221 4.320 -0.005 0.000 0.209 684 K C 2.219 178.843 176.600 0.040 0.000 1.048 684 K CA 1.902 58.190 56.287 0.002 0.000 0.927 684 K CB -1.042 31.433 32.500 -0.042 0.000 0.712 684 K HN 0.243 nan 8.250 nan 0.000 0.441 685 T N 0.506 115.108 114.554 0.080 0.000 2.720 685 T HA -0.124 4.223 4.350 -0.005 0.000 0.268 685 T C 1.845 176.528 174.700 -0.028 0.000 1.037 685 T CA 1.511 63.681 62.100 0.118 0.000 1.144 685 T CB -0.593 68.361 68.868 0.142 0.000 0.864 685 T HN 0.416 nan 8.240 nan 0.000 0.444 686 A N 1.419 124.232 122.820 -0.011 0.000 1.877 686 A HA -0.077 4.240 4.320 -0.005 0.000 0.216 686 A C 2.357 179.957 177.584 0.026 0.000 1.186 686 A CA 1.656 53.691 52.037 -0.004 0.000 0.620 686 A CB -0.745 18.378 19.000 0.206 0.000 0.822 686 A HN 0.453 nan 8.150 nan 0.000 0.443 687 M N -0.564 119.058 119.600 0.036 0.000 2.082 687 M HA -0.206 4.271 4.480 -0.005 0.000 0.258 687 M C 1.709 177.989 176.300 -0.032 0.000 1.069 687 M CA 1.961 57.275 55.300 0.023 0.000 1.102 687 M CB -0.596 32.004 32.600 0.001 0.000 1.336 687 M HN 0.337 nan 8.290 nan 0.000 0.404 688 D N 0.544 120.889 120.400 -0.092 0.000 2.077 688 D HA -0.120 4.517 4.640 -0.005 0.000 0.196 688 D C 1.866 178.059 176.300 -0.178 0.000 0.986 688 D CA 1.596 55.498 54.000 -0.164 0.000 0.829 688 D CB -0.480 40.159 40.800 -0.269 0.000 0.983 688 D HN 0.544 nan 8.370 nan 0.000 0.453 689 I N -2.312 118.100 120.570 -0.264 0.000 2.394 689 I HA -0.129 4.038 4.170 -0.005 0.000 0.251 689 I C 1.210 177.136 176.117 -0.319 0.000 1.136 689 I CA 1.243 62.331 61.300 -0.354 0.000 1.425 689 I CB -0.351 37.344 38.000 -0.507 0.000 1.079 689 I HN -0.214 nan 8.210 nan 0.000 0.425 690 F N 1.609 121.555 119.950 -0.007 0.000 2.727 690 F HA 0.300 4.824 4.527 -0.004 0.000 0.302 690 F C 0.736 176.538 175.800 0.003 0.000 1.097 690 F CA -0.602 57.400 58.000 0.003 0.000 1.330 690 F CB -0.763 38.227 39.000 -0.017 0.000 1.084 690 F HN 0.157 nan 8.300 nan 0.000 0.578 691 Q N 0.441 120.302 119.800 0.102 0.000 2.452 691 Q HA -0.131 4.206 4.340 -0.005 0.000 0.318 691 Q C -0.548 175.488 176.000 0.060 0.000 1.386 691 Q CA 0.535 56.370 55.803 0.053 0.000 0.872 691 Q CB -1.908 26.859 28.738 0.048 0.000 1.151 691 Q HN 0.354 nan 8.270 nan 0.000 0.417 692 V N -3.685 116.268 119.914 0.065 0.000 3.141 692 V HA 0.885 5.002 4.120 -0.005 0.000 0.312 692 V C 0.443 176.555 176.094 0.029 0.000 1.157 692 V CA -0.413 61.917 62.300 0.050 0.000 1.041 692 V CB 2.165 34.029 31.823 0.067 0.000 1.071 692 V HN 0.349 nan 8.190 nan 0.000 0.441 693 S N -0.504 115.208 115.700 0.020 0.000 2.655 693 S HA 0.329 4.796 4.470 -0.005 0.000 0.265 693 S C 0.952 175.561 174.600 0.015 0.000 1.240 693 S CA 0.540 58.746 58.200 0.010 0.000 0.986 693 S CB 1.080 64.283 63.200 0.005 0.000 0.985 693 S HN 1.055 nan 8.310 nan 0.000 0.562 694 E N 0.379 120.584 120.200 0.008 0.000 2.085 694 E HA -0.231 4.116 4.350 -0.005 0.000 0.194 694 E C 0.863 177.471 176.600 0.012 0.000 0.994 694 E CA 1.701 58.108 56.400 0.011 0.000 0.801 694 E CB -0.311 29.391 29.700 0.004 0.000 0.743 694 E HN 0.727 nan 8.360 nan 0.000 0.453 695 D N 0.461 120.866 120.400 0.008 0.000 2.178 695 D HA -0.139 4.498 4.640 -0.005 0.000 0.201 695 D C 1.193 177.497 176.300 0.006 0.000 0.980 695 D CA 0.988 54.991 54.000 0.005 0.000 0.842 695 D CB -0.072 40.729 40.800 0.002 0.000 0.948 695 D HN 0.350 nan 8.370 nan 0.000 0.472 696 E N -0.212 119.995 120.200 0.010 0.000 2.502 696 E HA 0.042 4.390 4.350 -0.005 0.000 0.194 696 E C -0.081 176.527 176.600 0.013 0.000 1.062 696 E CA -0.096 56.310 56.400 0.010 0.000 0.867 696 E CB 0.716 30.424 29.700 0.014 0.000 0.888 696 E HN 0.015 nan 8.360 nan 0.000 0.510 697 V N 3.040 122.968 119.914 0.023 0.000 2.415 697 V HA 0.014 4.131 4.120 -0.005 0.000 0.267 697 V C 0.716 176.816 176.094 0.010 0.000 1.042 697 V CA -0.118 62.201 62.300 0.033 0.000 1.000 697 V CB 0.418 32.273 31.823 0.054 0.000 1.015 697 V HN 0.213 nan 8.190 nan 0.000 0.478 698 T N 3.647 118.193 114.554 -0.013 0.000 2.874 698 T HA 0.350 4.697 4.350 -0.005 0.000 0.281 698 T C -1.657 173.030 174.700 -0.022 0.000 0.994 698 T CA -1.888 60.196 62.100 -0.027 0.000 1.015 698 T CB 1.457 70.294 68.868 -0.052 0.000 1.028 698 T HN 0.372 nan 8.240 nan 0.000 0.523 699 P HA -0.071 nan 4.420 nan 0.000 0.218 699 P C 1.357 178.637 177.300 -0.033 0.000 1.148 699 P CA 0.875 63.962 63.100 -0.022 0.000 0.822 699 P CB -0.012 31.674 31.700 -0.023 0.000 0.784 700 N N -1.283 117.386 118.700 -0.051 0.000 2.216 700 N HA -0.066 4.672 4.740 -0.005 0.000 0.183 700 N C 1.624 177.084 175.510 -0.082 0.000 1.017 700 N CA 1.113 54.125 53.050 -0.065 0.000 0.861 700 N CB -0.553 37.889 38.487 -0.075 0.000 0.986 700 N HN 0.016 nan 8.380 nan 0.000 0.428 701 M N -0.377 119.159 119.600 -0.106 0.000 2.117 701 M HA -0.103 4.375 4.480 -0.005 0.000 0.262 701 M C 2.284 178.648 176.300 0.107 0.000 1.065 701 M CA 1.225 56.465 55.300 -0.100 0.000 1.114 701 M CB -0.156 32.370 32.600 -0.123 0.000 1.361 701 M HN 0.130 nan 8.290 nan 0.000 0.408 702 R N 0.319 120.852 120.500 0.055 0.000 2.075 702 R HA -0.136 4.201 4.340 -0.005 0.000 0.232 702 R C 2.327 178.624 176.300 -0.005 0.000 1.126 702 R CA 1.436 57.572 56.100 0.060 0.000 0.963 702 R CB -0.175 30.154 30.300 0.049 0.000 0.858 702 R HN 0.272 nan 8.270 nan 0.000 0.435 703 R N 0.388 120.865 120.500 -0.039 0.000 2.081 703 R HA -0.149 4.189 4.340 -0.005 0.000 0.235 703 R C 2.054 178.296 176.300 -0.097 0.000 1.131 703 R CA 1.857 57.902 56.100 -0.092 0.000 0.960 703 R CB -0.030 30.225 30.300 -0.076 0.000 0.856 703 R HN 0.407 nan 8.270 nan 0.000 0.436 704 Q N -0.641 119.134 119.800 -0.041 0.000 2.123 704 Q HA -0.028 4.309 4.340 -0.005 0.000 0.199 704 Q C 2.073 178.031 176.000 -0.070 0.000 0.966 704 Q CA 1.176 56.956 55.803 -0.038 0.000 0.845 704 Q CB 0.062 28.786 28.738 -0.023 0.000 0.907 704 Q HN 0.402 nan 8.270 nan 0.000 0.439 705 A N 1.702 124.516 122.820 -0.010 0.000 1.969 705 A HA -0.194 4.123 4.320 -0.005 0.000 0.218 705 A C 2.025 179.592 177.584 -0.029 0.000 1.169 705 A CA 1.426 53.432 52.037 -0.052 0.000 0.635 705 A CB -0.335 18.671 19.000 0.010 0.000 0.810 705 A HN 0.202 nan 8.150 nan 0.000 0.445 706 K N -0.130 120.193 120.400 -0.129 0.000 2.057 706 K HA -0.081 4.237 4.320 -0.005 0.000 0.207 706 K C 2.103 178.580 176.600 -0.205 0.000 1.049 706 K CA 1.234 57.294 56.287 -0.379 0.000 0.931 706 K CB -0.327 31.759 32.500 -0.690 0.000 0.714 706 K HN 0.346 nan 8.250 nan 0.000 0.440 707 A N 0.605 123.307 122.820 -0.196 0.000 1.933 707 A HA -0.087 4.230 4.320 -0.005 0.000 0.218 707 A C 2.203 179.770 177.584 -0.030 0.000 1.175 707 A CA 1.500 53.455 52.037 -0.136 0.000 0.628 707 A CB -0.541 18.402 19.000 -0.095 0.000 0.814 707 A HN 0.176 nan 8.150 nan 0.000 0.444 708 V N 1.002 120.888 119.914 -0.046 0.000 2.343 708 V HA -0.261 3.857 4.120 -0.005 0.000 0.247 708 V C 2.301 178.310 176.094 -0.143 0.000 1.051 708 V CA 2.100 64.350 62.300 -0.084 0.000 1.036 708 V CB -0.954 30.804 31.823 -0.107 0.000 0.654 708 V HN 0.546 nan 8.190 nan 0.000 0.451 709 N N -0.186 118.494 118.700 -0.032 0.000 2.166 709 N HA -0.136 4.601 4.740 -0.005 0.000 0.186 709 N C 1.668 177.148 175.510 -0.050 0.000 1.019 709 N CA 1.476 54.519 53.050 -0.011 0.000 0.856 709 N CB -0.412 38.209 38.487 0.222 0.000 0.993 709 N HN 0.423 nan 8.380 nan 0.000 0.426 710 F N 0.950 120.748 119.950 -0.254 0.000 2.146 710 F HA 0.034 4.559 4.527 -0.004 0.000 0.298 710 F C 2.518 177.962 175.800 -0.594 0.000 1.096 710 F CA 1.005 58.710 58.000 -0.491 0.000 1.275 710 F CB -0.985 37.779 39.000 -0.394 0.000 1.008 710 F HN 0.054 nan 8.300 nan 0.000 0.480 711 G N 0.332 109.080 108.800 -0.088 0.000 2.418 711 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.217 711 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.217 711 G C 1.764 176.624 174.900 -0.067 0.000 1.158 711 G CA 0.737 45.828 45.100 -0.016 0.000 0.771 711 G HN 0.186 nan 8.290 nan 0.000 0.545 712 I N 0.914 121.362 120.570 -0.203 0.000 2.208 712 I HA -0.119 4.049 4.170 -0.005 0.000 0.245 712 I C 2.927 178.986 176.117 -0.095 0.000 1.097 712 I CA 0.836 62.000 61.300 -0.227 0.000 1.363 712 I CB -0.951 36.722 38.000 -0.545 0.000 1.051 712 I HN 0.040 nan 8.210 nan 0.000 0.413 713 V N -0.134 119.674 119.914 -0.176 0.000 2.427 713 V HA -0.246 3.871 4.120 -0.005 0.000 0.248 713 V C 2.134 178.249 176.094 0.035 0.000 1.051 713 V CA 1.351 63.571 62.300 -0.133 0.000 1.048 713 V CB -0.760 30.886 31.823 -0.296 0.000 0.666 713 V HN 0.281 nan 8.190 nan 0.000 0.456 714 Y N 0.687 120.999 120.300 0.019 0.000 2.529 714 Y HA 0.446 4.993 4.550 -0.004 0.000 0.290 714 Y C 1.482 177.431 175.900 0.081 0.000 1.177 714 Y CA -0.094 58.039 58.100 0.055 0.000 1.305 714 Y CB -0.731 37.778 38.460 0.081 0.000 1.047 714 Y HN 0.313 nan 8.280 nan 0.000 0.522 715 G N 1.033 109.959 108.800 0.210 0.000 3.391 715 G HA2 -0.191 3.767 3.960 -0.005 0.000 0.683 715 G HA3 -0.191 3.767 3.960 -0.005 0.000 0.683 715 G C -0.768 174.235 174.900 0.171 0.000 1.071 715 G CA -0.854 44.351 45.100 0.174 0.000 0.904 715 G HN 0.136 nan 8.290 nan 0.000 0.452 716 I N 2.455 123.117 120.570 0.152 0.000 2.618 716 I HA 0.568 4.736 4.170 -0.005 0.000 0.284 716 I C 0.817 177.030 176.117 0.160 0.000 1.146 716 I CA 0.689 62.072 61.300 0.137 0.000 1.425 716 I CB 1.166 39.234 38.000 0.114 0.000 1.383 716 I HN 1.247 nan 8.210 nan 0.000 0.562 717 S N 4.126 119.918 115.700 0.153 0.000 2.572 717 S HA 0.371 4.838 4.470 -0.005 0.000 0.274 717 S C 0.228 174.927 174.600 0.166 0.000 1.150 717 S CA -0.472 57.832 58.200 0.173 0.000 0.944 717 S CB 1.373 64.685 63.200 0.187 0.000 1.071 717 S HN 0.644 nan 8.310 nan 0.000 0.479 718 D N 2.192 122.697 120.400 0.175 0.000 2.149 718 D HA -0.237 4.401 4.640 -0.005 0.000 0.198 718 D C 1.356 177.749 176.300 0.155 0.000 0.990 718 D CA 1.511 55.599 54.000 0.146 0.000 0.839 718 D CB -0.622 40.258 40.800 0.133 0.000 0.948 718 D HN 0.671 nan 8.370 nan 0.000 0.460 719 Y N 1.443 121.793 120.300 0.083 0.000 2.242 719 Y HA 0.042 4.589 4.550 -0.005 0.000 0.291 719 Y C 2.534 178.472 175.900 0.064 0.000 1.137 719 Y CA 2.019 60.160 58.100 0.069 0.000 1.181 719 Y CB -0.445 38.062 38.460 0.078 0.000 0.989 719 Y HN 0.026 nan 8.280 nan 0.000 0.527 720 G N 0.240 109.051 108.800 0.019 0.000 2.394 720 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.215 720 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.215 720 G C 1.536 176.408 174.900 -0.047 0.000 1.165 720 G CA 0.904 45.969 45.100 -0.058 0.000 0.784 720 G HN 0.436 nan 8.290 nan 0.000 0.535 721 L N 1.451 122.689 121.223 0.024 0.000 2.046 721 L HA 0.159 4.496 4.340 -0.005 0.000 0.208 721 L C 3.069 179.948 176.870 0.016 0.000 1.077 721 L CA 2.104 56.973 54.840 0.049 0.000 0.747 721 L CB -0.741 41.372 42.059 0.091 0.000 0.896 721 L HN 0.233 nan 8.230 nan 0.000 0.432 722 A N -0.945 121.861 122.820 -0.024 0.000 1.883 722 A HA -0.317 4.000 4.320 -0.005 0.000 0.217 722 A C 2.289 179.819 177.584 -0.090 0.000 1.186 722 A CA 1.972 53.980 52.037 -0.047 0.000 0.624 722 A CB -0.809 18.160 19.000 -0.052 0.000 0.822 722 A HN 0.588 nan 8.150 nan 0.000 0.444 723 Q N 0.280 119.960 119.800 -0.200 0.000 2.084 723 Q HA -0.173 4.164 4.340 -0.005 0.000 0.202 723 Q C 2.011 177.956 176.000 -0.090 0.000 0.978 723 Q CA 2.057 57.741 55.803 -0.199 0.000 0.844 723 Q CB -0.387 28.142 28.738 -0.348 0.000 0.898 723 Q HN 0.735 nan 8.270 nan 0.000 0.426 724 N N -0.418 118.245 118.700 -0.061 0.000 2.142 724 N HA -0.108 4.629 4.740 -0.005 0.000 0.186 724 N C 1.223 176.729 175.510 -0.007 0.000 1.023 724 N CA 1.096 54.135 53.050 -0.019 0.000 0.852 724 N CB 0.002 38.494 38.487 0.009 0.000 0.998 724 N HN 0.367 nan 8.380 nan 0.000 0.424 725 L N 0.568 121.799 121.223 0.014 0.000 2.592 725 L HA 0.070 4.407 4.340 -0.005 0.000 0.227 725 L C 0.289 177.178 176.870 0.032 0.000 1.127 725 L CA -0.076 54.788 54.840 0.040 0.000 0.884 725 L CB -0.393 41.734 42.059 0.113 0.000 1.065 725 L HN 0.165 nan 8.230 nan 0.000 0.457 726 N N 1.444 120.148 118.700 0.007 0.000 2.725 726 N HA -0.218 4.519 4.740 -0.005 0.000 0.251 726 N C -0.467 175.051 175.510 0.013 0.000 1.031 726 N CA 0.821 53.874 53.050 0.005 0.000 0.720 726 N CB -1.069 37.425 38.487 0.011 0.000 0.930 726 N HN 0.598 nan 8.380 nan 0.000 0.543 727 I N -3.992 116.583 120.570 0.008 0.000 3.294 727 I HA 0.673 4.841 4.170 -0.005 0.000 0.311 727 I C 0.596 176.705 176.117 -0.014 0.000 1.111 727 I CA -0.938 60.364 61.300 0.002 0.000 0.976 727 I CB 1.759 39.765 38.000 0.010 0.000 1.260 727 I HN 0.144 nan 8.210 nan 0.000 0.474 728 S N 1.303 116.988 115.700 -0.024 0.000 2.614 728 S HA 0.303 4.770 4.470 -0.005 0.000 0.265 728 S C 0.978 175.567 174.600 -0.018 0.000 1.303 728 S CA -0.564 57.628 58.200 -0.013 0.000 1.000 728 S CB 1.499 64.691 63.200 -0.012 0.000 0.935 728 S HN 0.850 nan 8.310 nan 0.000 0.551 729 R N 1.125 121.639 120.500 0.023 0.000 2.096 729 R HA -0.059 4.279 4.340 -0.005 0.000 0.235 729 R C 1.947 178.257 176.300 0.016 0.000 1.127 729 R CA 1.728 57.859 56.100 0.051 0.000 0.968 729 R CB -0.726 29.645 30.300 0.119 0.000 0.861 729 R HN 0.872 nan 8.270 nan 0.000 0.440 730 K N 0.516 120.913 120.400 -0.005 0.000 2.057 730 K HA -0.123 4.194 4.320 -0.005 0.000 0.206 730 K C 1.867 178.419 176.600 -0.080 0.000 1.050 730 K CA 1.579 57.853 56.287 -0.022 0.000 0.935 730 K CB 0.066 32.557 32.500 -0.016 0.000 0.715 730 K HN 0.246 nan 8.250 nan 0.000 0.439 731 E N -0.120 119.999 120.200 -0.134 0.000 2.072 731 E HA -0.164 4.184 4.350 -0.005 0.000 0.191 731 E C 1.899 178.206 176.600 -0.487 0.000 0.985 731 E CA 1.012 57.235 56.400 -0.294 0.000 0.801 731 E CB -0.062 29.473 29.700 -0.275 0.000 0.750 731 E HN 0.380 nan 8.360 nan 0.000 0.452 732 A N 1.357 124.013 122.820 -0.273 0.000 1.933 732 A HA -0.084 4.233 4.320 -0.005 0.000 0.218 732 A C 2.362 179.912 177.584 -0.057 0.000 1.175 732 A CA 1.541 53.484 52.037 -0.156 0.000 0.628 732 A CB -0.546 18.448 19.000 -0.010 0.000 0.814 732 A HN 0.288 nan 8.150 nan 0.000 0.444 733 A N -0.238 122.563 122.820 -0.031 0.000 1.969 733 A HA -0.136 4.181 4.320 -0.005 0.000 0.218 733 A C 1.874 179.480 177.584 0.036 0.000 1.169 733 A CA 1.528 53.587 52.037 0.037 0.000 0.635 733 A CB -0.432 18.598 19.000 0.050 0.000 0.810 733 A HN 0.644 nan 8.150 nan 0.000 0.445 734 E N -1.041 119.129 120.200 -0.050 0.000 2.106 734 E HA -0.132 4.215 4.350 -0.005 0.000 0.192 734 E C 1.545 178.221 176.600 0.126 0.000 0.984 734 E CA 0.992 57.389 56.400 -0.006 0.000 0.806 734 E CB -0.231 29.421 29.700 -0.080 0.000 0.750 734 E HN 0.656 nan 8.360 nan 0.000 0.458 735 F N 0.732 120.722 119.950 0.067 0.000 2.146 735 F HA -0.096 4.428 4.527 -0.005 0.000 0.298 735 F C 2.134 177.933 175.800 -0.002 0.000 1.096 735 F CA 0.618 58.641 58.000 0.038 0.000 1.275 735 F CB -0.696 38.331 39.000 0.045 0.000 1.008 735 F HN -0.005 nan 8.300 nan 0.000 0.480 736 I N -0.125 120.549 120.570 0.173 0.000 2.179 736 I HA -0.287 3.881 4.170 -0.005 0.000 0.242 736 I C 2.493 178.630 176.117 0.033 0.000 1.088 736 I CA 1.670 62.967 61.300 -0.005 0.000 1.357 736 I CB -0.573 37.459 38.000 0.054 0.000 1.051 736 I HN 0.165 nan 8.210 nan 0.000 0.409 737 E N 1.060 121.358 120.200 0.164 0.000 2.085 737 E HA -0.243 4.104 4.350 -0.005 0.000 0.194 737 E C 2.412 179.122 176.600 0.183 0.000 0.994 737 E CA 1.097 57.628 56.400 0.218 0.000 0.801 737 E CB 0.118 29.918 29.700 0.166 0.000 0.743 737 E HN 0.251 nan 8.360 nan 0.000 0.453 738 R N -0.227 120.361 120.500 0.147 0.000 2.081 738 R HA -0.167 4.170 4.340 -0.005 0.000 0.235 738 R C 2.213 178.555 176.300 0.070 0.000 1.131 738 R CA 1.313 57.472 56.100 0.099 0.000 0.960 738 R CB -1.104 29.253 30.300 0.094 0.000 0.856 738 R HN 0.406 nan 8.270 nan 0.000 0.436 739 Y N 0.641 120.909 120.300 -0.054 0.000 2.097 739 Y HA -0.250 4.297 4.550 -0.004 0.000 0.282 739 Y C 1.948 177.898 175.900 0.083 0.000 1.152 739 Y CA 1.683 59.754 58.100 -0.048 0.000 1.136 739 Y CB -0.441 37.852 38.460 -0.278 0.000 0.975 739 Y HN -0.118 nan 8.280 nan 0.000 0.498 740 F N 0.738 120.899 119.950 0.352 0.000 2.365 740 F HA -0.114 4.410 4.527 -0.005 0.000 0.300 740 F C 2.200 178.052 175.800 0.086 0.000 1.090 740 F CA 1.377 59.524 58.000 0.245 0.000 1.408 740 F CB -0.721 38.417 39.000 0.231 0.000 1.060 740 F HN 0.207 nan 8.300 nan 0.000 0.534 741 E N -0.639 119.673 120.200 0.188 0.000 2.112 741 E HA -0.099 4.248 4.350 -0.005 0.000 0.190 741 E C 2.194 178.750 176.600 -0.074 0.000 0.979 741 E CA 1.253 57.689 56.400 0.061 0.000 0.814 741 E CB -0.146 29.579 29.700 0.042 0.000 0.762 741 E HN 0.225 nan 8.360 nan 0.000 0.460 742 S N 0.094 115.671 115.700 -0.204 0.000 2.446 742 S HA 0.038 4.505 4.470 -0.005 0.000 0.225 742 S C 0.312 174.418 174.600 -0.823 0.000 1.016 742 S CA 0.547 58.420 58.200 -0.545 0.000 0.943 742 S CB 0.164 62.925 63.200 -0.731 0.000 0.786 742 S HN 0.107 nan 8.310 nan 0.000 0.508 743 F N 1.571 121.381 119.950 -0.233 0.000 2.531 743 F HA 0.365 4.889 4.527 -0.004 0.000 0.333 743 F C -1.999 173.842 175.800 0.067 0.000 1.292 743 F CA -2.243 55.664 58.000 -0.155 0.000 1.184 743 F CB 1.233 40.005 39.000 -0.382 0.000 1.426 743 F HN -0.029 nan 8.300 nan 0.000 0.559 744 P HA -0.092 nan 4.420 nan 0.000 0.220 744 P C 1.682 179.071 177.300 0.147 0.000 1.148 744 P CA 1.235 64.421 63.100 0.144 0.000 0.803 744 P CB 0.355 32.092 31.700 0.062 0.000 0.782 745 G N 0.381 109.276 108.800 0.158 0.000 2.408 745 G HA2 -0.158 3.800 3.960 -0.005 0.000 0.217 745 G HA3 -0.158 3.800 3.960 -0.005 0.000 0.217 745 G C 1.682 176.706 174.900 0.206 0.000 1.150 745 G CA 0.481 45.669 45.100 0.145 0.000 0.776 745 G HN 0.157 nan 8.290 nan 0.000 0.542 746 V N 0.768 120.859 119.914 0.294 0.000 2.343 746 V HA -0.139 3.978 4.120 -0.005 0.000 0.247 746 V C 2.661 178.979 176.094 0.372 0.000 1.051 746 V CA 2.148 64.682 62.300 0.390 0.000 1.036 746 V CB -0.348 31.786 31.823 0.518 0.000 0.654 746 V HN 0.394 nan 8.190 nan 0.000 0.451 747 K N 0.302 120.865 120.400 0.272 0.000 2.057 747 K HA -0.225 4.092 4.320 -0.005 0.000 0.207 747 K C 2.432 178.954 176.600 -0.130 0.000 1.049 747 K CA 1.676 57.830 56.287 -0.222 0.000 0.931 747 K CB -0.172 32.166 32.500 -0.271 0.000 0.714 747 K HN 0.319 nan 8.250 nan 0.000 0.440 748 R N -0.250 120.253 120.500 0.006 0.000 2.091 748 R HA -0.217 4.121 4.340 -0.005 0.000 0.238 748 R C 2.366 178.680 176.300 0.023 0.000 1.136 748 R CA 1.841 57.944 56.100 0.006 0.000 0.959 748 R CB -0.507 29.817 30.300 0.040 0.000 0.856 748 R HN 0.351 nan 8.270 nan 0.000 0.437 749 Y N 0.719 121.016 120.300 -0.005 0.000 2.145 749 Y HA -0.208 4.339 4.550 -0.005 0.000 0.286 749 Y C 2.095 177.987 175.900 -0.012 0.000 1.145 749 Y CA 1.744 59.844 58.100 0.000 0.000 1.148 749 Y CB -0.139 38.337 38.460 0.028 0.000 0.981 749 Y HN 0.009 nan 8.280 nan 0.000 0.507 750 M N 0.578 120.054 119.600 -0.207 0.000 2.159 750 M HA -0.183 4.295 4.480 -0.005 0.000 0.263 750 M C 1.944 178.079 176.300 -0.275 0.000 1.063 750 M CA 1.685 56.812 55.300 -0.289 0.000 1.110 750 M CB -1.124 31.438 32.600 -0.064 0.000 1.374 750 M HN 0.445 nan 8.290 nan 0.000 0.411 751 E N 0.106 120.174 120.200 -0.219 0.000 2.047 751 E HA -0.154 4.194 4.350 -0.005 0.000 0.191 751 E C 1.849 178.349 176.600 -0.167 0.000 0.987 751 E CA 0.943 57.241 56.400 -0.170 0.000 0.799 751 E CB -0.116 29.501 29.700 -0.138 0.000 0.752 751 E HN 0.477 nan 8.360 nan 0.000 0.449 752 N N 0.952 119.548 118.700 -0.173 0.000 2.166 752 N HA -0.143 4.595 4.740 -0.005 0.000 0.186 752 N C 1.807 177.197 175.510 -0.201 0.000 1.019 752 N CA 0.675 53.635 53.050 -0.150 0.000 0.856 752 N CB -0.210 38.220 38.487 -0.095 0.000 0.993 752 N HN 0.096 nan 8.380 nan 0.000 0.426 753 I N 0.578 120.937 120.570 -0.351 0.000 2.315 753 I HA -0.150 4.017 4.170 -0.005 0.000 0.248 753 I C 1.859 177.841 176.117 -0.225 0.000 1.117 753 I CA 0.750 61.840 61.300 -0.350 0.000 1.404 753 I CB -0.159 37.454 38.000 -0.645 0.000 1.071 753 I HN -0.144 nan 8.210 nan 0.000 0.419 754 V N 0.177 119.968 119.914 -0.204 0.000 2.358 754 V HA -0.310 3.808 4.120 -0.005 0.000 0.246 754 V C 2.445 178.473 176.094 -0.110 0.000 1.047 754 V CA 2.119 64.338 62.300 -0.134 0.000 1.035 754 V CB -0.762 30.995 31.823 -0.110 0.000 0.658 754 V HN 0.555 nan 8.190 nan 0.000 0.452 755 Q N -0.016 119.717 119.800 -0.111 0.000 2.084 755 Q HA -0.283 4.055 4.340 -0.005 0.000 0.202 755 Q C 2.337 178.279 176.000 -0.096 0.000 0.978 755 Q CA 2.242 57.992 55.803 -0.088 0.000 0.844 755 Q CB -0.143 28.546 28.738 -0.081 0.000 0.898 755 Q HN 0.768 nan 8.270 nan 0.000 0.426 756 E N -0.521 119.608 120.200 -0.118 0.000 2.077 756 E HA -0.199 4.149 4.350 -0.005 0.000 0.193 756 E C 1.797 178.296 176.600 -0.169 0.000 0.989 756 E CA 0.968 57.285 56.400 -0.138 0.000 0.800 756 E CB -0.159 29.457 29.700 -0.141 0.000 0.746 756 E HN 0.462 nan 8.360 nan 0.000 0.452 757 A N 1.500 124.231 122.820 -0.149 0.000 1.933 757 A HA -0.206 4.111 4.320 -0.005 0.000 0.218 757 A C 2.122 179.651 177.584 -0.092 0.000 1.175 757 A CA 1.658 53.615 52.037 -0.134 0.000 0.628 757 A CB -0.452 18.491 19.000 -0.095 0.000 0.814 757 A HN 0.200 nan 8.150 nan 0.000 0.444 758 K N -0.832 119.522 120.400 -0.077 0.000 2.103 758 K HA -0.150 4.167 4.320 -0.005 0.000 0.204 758 K C 2.294 178.866 176.600 -0.048 0.000 1.052 758 K CA 1.309 57.567 56.287 -0.048 0.000 0.945 758 K CB -0.149 32.325 32.500 -0.042 0.000 0.722 758 K HN 0.543 nan 8.250 nan 0.000 0.443 759 Q N 1.145 120.902 119.800 -0.071 0.000 2.049 759 Q HA -0.128 4.209 4.340 -0.005 0.000 0.198 759 Q C 1.436 177.392 176.000 -0.074 0.000 0.971 759 Q CA 1.578 57.342 55.803 -0.065 0.000 0.833 759 Q CB 0.183 28.879 28.738 -0.070 0.000 0.896 759 Q HN 0.264 nan 8.270 nan 0.000 0.434 760 K N -1.448 118.860 120.400 -0.154 0.000 2.262 760 K HA 0.081 4.398 4.320 -0.005 0.000 0.200 760 K C 1.135 177.695 176.600 -0.068 0.000 1.049 760 K CA 0.675 56.831 56.287 -0.218 0.000 0.979 760 K CB 0.395 32.527 32.500 -0.614 0.000 0.773 760 K HN 0.443 nan 8.250 nan 0.000 0.474 761 G N 0.870 109.645 108.800 -0.042 0.000 2.176 761 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.232 761 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.232 761 G C -0.163 174.897 174.900 0.267 0.000 0.986 761 G CA 0.471 45.665 45.100 0.158 0.000 0.643 761 G HN 0.380 nan 8.290 nan 0.000 0.522 762 Y N -1.775 118.529 120.300 0.007 0.000 2.689 762 Y HA 0.757 5.305 4.550 -0.004 0.000 0.333 762 Y C -0.308 175.522 175.900 -0.116 0.000 1.208 762 Y CA -1.280 56.742 58.100 -0.131 0.000 1.055 762 Y CB 0.958 39.146 38.460 -0.453 0.000 1.304 762 Y HN 0.960 nan 8.280 nan 0.000 0.455 763 V N -0.807 119.118 119.914 0.018 0.000 2.960 763 V HA 1.001 5.119 4.120 -0.005 0.000 0.315 763 V C -0.448 175.703 176.094 0.095 0.000 1.087 763 V CA -0.225 62.069 62.300 -0.011 0.000 0.982 763 V CB 1.307 33.117 31.823 -0.022 0.000 1.039 763 V HN 1.348 nan 8.190 nan 0.000 0.437 764 T N -0.763 113.840 114.554 0.081 0.000 2.901 764 T HA 0.809 5.157 4.350 -0.005 0.000 0.293 764 T C -0.021 174.703 174.700 0.041 0.000 1.084 764 T CA -0.012 62.138 62.100 0.084 0.000 1.008 764 T CB 1.695 70.654 68.868 0.152 0.000 1.170 764 T HN 1.461 nan 8.240 nan 0.000 0.509 765 T N -0.799 113.757 114.554 0.003 0.000 2.922 765 T HA 0.527 4.875 4.350 -0.005 0.000 0.281 765 T C 1.498 176.139 174.700 -0.097 0.000 1.005 765 T CA -1.087 60.993 62.100 -0.034 0.000 0.982 765 T CB 0.585 69.424 68.868 -0.047 0.000 1.158 765 T HN 0.506 nan 8.240 nan 0.000 0.566 766 L N -0.234 120.918 121.223 -0.119 0.000 2.043 766 L HA -0.019 4.318 4.340 -0.005 0.000 0.212 766 L C 2.088 178.739 176.870 -0.365 0.000 1.075 766 L CA 1.417 56.147 54.840 -0.185 0.000 0.752 766 L CB -0.470 41.502 42.059 -0.146 0.000 0.891 766 L HN 0.590 nan 8.230 nan 0.000 0.432 767 L N -0.696 120.358 121.223 -0.282 0.000 2.653 767 L HA 0.100 4.437 4.340 -0.005 0.000 0.232 767 L C 0.118 176.859 176.870 -0.214 0.000 1.169 767 L CA -0.151 54.518 54.840 -0.285 0.000 0.951 767 L CB -0.436 41.556 42.059 -0.111 0.000 1.181 767 L HN 0.397 nan 8.230 nan 0.000 0.460 768 H N -1.448 117.617 119.070 -0.009 0.000 2.999 768 H HA -0.153 4.401 4.556 -0.004 0.000 0.262 768 H C 0.855 176.158 175.328 -0.041 0.000 1.240 768 H CA 0.336 56.376 56.048 -0.012 0.000 1.115 768 H CB -1.230 28.527 29.762 -0.008 0.000 1.274 768 H HN 0.449 nan 8.280 nan 0.000 0.358 769 R N 1.723 122.226 120.500 0.006 0.000 2.594 769 R HA 0.345 4.682 4.340 -0.005 0.000 0.272 769 R C 0.699 176.956 176.300 -0.071 0.000 1.074 769 R CA -0.141 55.930 56.100 -0.048 0.000 1.105 769 R CB 0.774 31.037 30.300 -0.063 0.000 1.008 769 R HN 0.468 nan 8.270 nan 0.000 0.472 770 R N 2.087 122.497 120.500 -0.150 0.000 2.837 770 R HA 0.501 4.838 4.340 -0.005 0.000 0.271 770 R C -1.235 174.920 176.300 -0.243 0.000 0.993 770 R CA -1.098 54.879 56.100 -0.205 0.000 0.931 770 R CB 1.700 31.765 30.300 -0.392 0.000 1.206 770 R HN 0.519 nan 8.270 nan 0.000 0.474 771 R N 2.253 122.625 120.500 -0.213 0.000 2.514 771 R HA 0.274 4.612 4.340 -0.005 0.000 0.296 771 R C -1.493 174.719 176.300 -0.146 0.000 1.012 771 R CA -0.676 55.333 56.100 -0.153 0.000 0.897 771 R CB 1.203 31.461 30.300 -0.070 0.000 1.184 771 R HN 0.665 nan 8.270 nan 0.000 0.440 772 Y N 4.231 124.550 120.300 0.032 0.000 2.319 772 Y HA 0.250 4.798 4.550 -0.004 0.000 0.328 772 Y C 0.339 176.253 175.900 0.023 0.000 1.133 772 Y CA -0.188 57.950 58.100 0.063 0.000 1.265 772 Y CB 1.073 39.552 38.460 0.031 0.000 1.218 772 Y HN 0.400 nan 8.280 nan 0.000 0.508 773 L N 6.500 127.828 121.223 0.176 0.000 2.556 773 L HA 0.281 4.619 4.340 -0.005 0.000 0.243 773 L C -1.759 175.150 176.870 0.065 0.000 1.331 773 L CA -1.395 53.486 54.840 0.069 0.000 0.927 773 L CB 1.118 43.183 42.059 0.010 0.000 1.219 773 L HN 0.506 nan 8.230 nan 0.000 0.490 774 P HA -0.108 nan 4.420 nan 0.000 0.223 774 P C 0.442 177.756 177.300 0.024 0.000 1.151 774 P CA 0.944 64.071 63.100 0.045 0.000 0.787 774 P CB 0.403 32.123 31.700 0.033 0.000 0.788 775 D N -0.595 119.813 120.400 0.013 0.000 2.363 775 D HA -0.029 4.609 4.640 -0.005 0.000 0.226 775 D C 1.652 177.952 176.300 -0.001 0.000 1.020 775 D CA 0.155 54.160 54.000 0.008 0.000 0.892 775 D CB -0.627 40.177 40.800 0.006 0.000 0.900 775 D HN 0.137 nan 8.370 nan 0.000 0.531 776 I N 0.852 121.419 120.570 -0.005 0.000 2.700 776 I HA -0.190 3.978 4.170 -0.005 0.000 0.261 776 I C 1.803 177.913 176.117 -0.011 0.000 1.219 776 I CA 1.238 62.528 61.300 -0.016 0.000 1.463 776 I CB -0.092 37.896 38.000 -0.020 0.000 1.092 776 I HN -0.016 nan 8.210 nan 0.000 0.452 777 T N -3.601 110.953 114.554 0.000 0.000 3.054 777 T HA 0.198 4.545 4.350 -0.005 0.000 0.255 777 T C 0.975 175.681 174.700 0.011 0.000 1.035 777 T CA 0.128 62.231 62.100 0.005 0.000 0.941 777 T CB -0.427 68.446 68.868 0.008 0.000 1.026 777 T HN 0.197 nan 8.240 nan 0.000 0.533 778 S N 0.914 116.621 115.700 0.012 0.000 2.563 778 S HA 0.203 4.670 4.470 -0.005 0.000 0.284 778 S C 1.049 175.666 174.600 0.029 0.000 1.331 778 S CA -0.474 57.739 58.200 0.021 0.000 1.047 778 S CB 0.580 63.794 63.200 0.023 0.000 0.859 778 S HN 0.376 nan 8.310 nan 0.000 0.514 779 R N 2.142 122.664 120.500 0.037 0.000 2.317 779 R HA 0.265 4.603 4.340 -0.005 0.000 0.208 779 R C 0.269 176.612 176.300 0.072 0.000 0.914 779 R CA -0.009 56.121 56.100 0.050 0.000 1.060 779 R CB -0.187 30.137 30.300 0.041 0.000 1.015 779 R HN 0.516 nan 8.270 nan 0.000 0.498 780 N N 0.629 119.369 118.700 0.067 0.000 2.408 780 N HA -0.064 4.674 4.740 -0.005 0.000 0.257 780 N C 0.443 176.019 175.510 0.111 0.000 1.064 780 N CA -0.038 53.066 53.050 0.088 0.000 0.952 780 N CB 0.404 38.930 38.487 0.066 0.000 1.093 780 N HN -0.013 nan 8.380 nan 0.000 0.490 781 F N 5.352 125.310 119.950 0.015 0.000 2.091 781 F HA -0.250 4.275 4.527 -0.004 0.000 0.299 781 F C 1.605 177.420 175.800 0.025 0.000 1.103 781 F CA 1.695 59.705 58.000 0.016 0.000 1.228 781 F CB 0.023 39.023 39.000 0.001 0.000 0.984 781 F HN 0.522 nan 8.300 nan 0.000 0.477 782 N N 0.279 119.041 118.700 0.103 0.000 2.142 782 N HA -0.142 4.595 4.740 -0.005 0.000 0.186 782 N C 2.022 177.529 175.510 -0.006 0.000 1.023 782 N CA 1.730 54.786 53.050 0.010 0.000 0.852 782 N CB -0.774 37.751 38.487 0.063 0.000 0.998 782 N HN 0.266 nan 8.380 nan 0.000 0.424 783 V N 1.175 121.111 119.914 0.036 0.000 2.358 783 V HA -0.121 3.996 4.120 -0.005 0.000 0.246 783 V C 2.492 178.613 176.094 0.047 0.000 1.047 783 V CA 1.322 63.669 62.300 0.078 0.000 1.035 783 V CB -0.403 31.462 31.823 0.069 0.000 0.658 783 V HN 0.270 nan 8.190 nan 0.000 0.452 784 R N 0.010 120.493 120.500 -0.029 0.000 2.092 784 R HA -0.118 4.219 4.340 -0.005 0.000 0.231 784 R C 2.460 178.695 176.300 -0.108 0.000 1.119 784 R CA 1.637 57.699 56.100 -0.064 0.000 0.970 784 R CB -0.192 30.063 30.300 -0.074 0.000 0.864 784 R HN 0.496 nan 8.270 nan 0.000 0.440 785 S N 0.508 116.071 115.700 -0.228 0.000 2.368 785 S HA -0.127 4.340 4.470 -0.005 0.000 0.225 785 S C 1.410 176.025 174.600 0.026 0.000 1.030 785 S CA 1.000 59.063 58.200 -0.229 0.000 0.999 785 S CB -0.371 62.550 63.200 -0.465 0.000 0.844 785 S HN 0.318 nan 8.310 nan 0.000 0.459 786 F N 2.693 122.580 119.950 -0.106 0.000 2.134 786 F HA -0.018 4.506 4.527 -0.004 0.000 0.299 786 F C 2.379 178.162 175.800 -0.028 0.000 1.097 786 F CA 0.577 58.552 58.000 -0.042 0.000 1.264 786 F CB -1.111 37.875 39.000 -0.023 0.000 1.001 786 F HN 0.179 nan 8.300 nan 0.000 0.479 787 A N -0.172 122.650 122.820 0.003 0.000 1.930 787 A HA -0.169 4.148 4.320 -0.005 0.000 0.217 787 A C 2.160 179.709 177.584 -0.057 0.000 1.175 787 A CA 1.597 53.578 52.037 -0.093 0.000 0.627 787 A CB -0.754 18.212 19.000 -0.057 0.000 0.815 787 A HN 0.504 nan 8.150 nan 0.000 0.443 788 E N -0.438 119.746 120.200 -0.027 0.000 2.077 788 E HA -0.173 4.175 4.350 -0.005 0.000 0.193 788 E C 2.328 178.931 176.600 0.005 0.000 0.989 788 E CA 1.034 57.418 56.400 -0.026 0.000 0.800 788 E CB -0.162 29.515 29.700 -0.037 0.000 0.746 788 E HN 0.525 nan 8.360 nan 0.000 0.452 789 R N 0.165 120.699 120.500 0.057 0.000 2.081 789 R HA -0.059 4.279 4.340 -0.005 0.000 0.235 789 R C 2.352 178.693 176.300 0.068 0.000 1.131 789 R CA 1.302 57.465 56.100 0.105 0.000 0.960 789 R CB -0.201 30.221 30.300 0.203 0.000 0.856 789 R HN 0.211 nan 8.270 nan 0.000 0.436 790 M N -0.075 119.520 119.600 -0.007 0.000 2.229 790 M HA -0.091 4.386 4.480 -0.005 0.000 0.264 790 M C 2.433 178.717 176.300 -0.027 0.000 1.063 790 M CA 1.499 56.764 55.300 -0.058 0.000 1.114 790 M CB -0.191 32.296 32.600 -0.189 0.000 1.387 790 M HN 0.216 nan 8.290 nan 0.000 0.420 791 A N 0.284 123.084 122.820 -0.032 0.000 1.930 791 A HA -0.124 4.193 4.320 -0.005 0.000 0.217 791 A C 2.125 179.698 177.584 -0.019 0.000 1.175 791 A CA 1.424 53.438 52.037 -0.039 0.000 0.627 791 A CB -0.475 18.485 19.000 -0.067 0.000 0.815 791 A HN 0.445 nan 8.150 nan 0.000 0.443 792 M N -0.774 118.829 119.600 0.005 0.000 2.123 792 M HA -0.088 4.389 4.480 -0.005 0.000 0.263 792 M C 2.238 178.636 176.300 0.162 0.000 1.069 792 M CA 1.544 56.881 55.300 0.063 0.000 1.133 792 M CB -0.426 32.220 32.600 0.076 0.000 1.356 792 M HN 0.609 nan 8.290 nan 0.000 0.415 793 N N -0.143 118.628 118.700 0.120 0.000 2.207 793 N HA -0.109 4.628 4.740 -0.005 0.000 0.182 793 N C 1.376 176.937 175.510 0.085 0.000 1.020 793 N CA 1.643 54.765 53.050 0.120 0.000 0.858 793 N CB 0.044 38.614 38.487 0.137 0.000 0.991 793 N HN 0.213 nan 8.380 nan 0.000 0.427 794 T N 1.658 116.246 114.554 0.056 0.000 2.684 794 T HA -0.063 4.284 4.350 -0.005 0.000 0.267 794 T C -0.992 173.729 174.700 0.035 0.000 1.036 794 T CA 1.383 63.501 62.100 0.030 0.000 1.148 794 T CB -1.131 67.737 68.868 0.002 0.000 0.863 794 T HN 0.395 nan 8.240 nan 0.000 0.436 795 P HA 0.096 nan 4.420 nan 0.000 0.225 795 P C 1.108 178.422 177.300 0.023 0.000 1.148 795 P CA 0.754 63.892 63.100 0.062 0.000 0.779 795 P CB -0.145 31.645 31.700 0.149 0.000 0.780 796 I N -1.115 119.472 120.570 0.029 0.000 2.368 796 I HA -0.143 4.024 4.170 -0.005 0.000 0.238 796 I C 2.650 178.746 176.117 -0.035 0.000 1.076 796 I CA 0.983 62.269 61.300 -0.024 0.000 1.397 796 I CB -0.698 37.294 38.000 -0.014 0.000 1.141 796 I HN -0.114 nan 8.210 nan 0.000 0.430 797 Q N 1.238 121.035 119.800 -0.004 0.000 2.124 797 Q HA -0.166 4.171 4.340 -0.005 0.000 0.202 797 Q C 2.145 178.136 176.000 -0.014 0.000 0.977 797 Q CA 1.979 57.778 55.803 -0.006 0.000 0.850 797 Q CB -0.231 28.521 28.738 0.022 0.000 0.901 797 Q HN 0.567 nan 8.270 nan 0.000 0.429 798 G N -0.369 108.425 108.800 -0.010 0.000 2.402 798 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.216 798 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.216 798 G C 1.472 176.349 174.900 -0.038 0.000 1.162 798 G CA 0.814 45.905 45.100 -0.015 0.000 0.777 798 G HN 0.352 nan 8.290 nan 0.000 0.539 799 S N 1.037 116.704 115.700 -0.056 0.000 2.399 799 S HA 0.021 4.488 4.470 -0.005 0.000 0.231 799 S C 2.717 177.244 174.600 -0.121 0.000 1.022 799 S CA 1.072 59.218 58.200 -0.090 0.000 0.983 799 S CB -0.260 62.882 63.200 -0.097 0.000 0.803 799 S HN 0.568 nan 8.310 nan 0.000 0.480 800 A N 1.417 124.164 122.820 -0.121 0.000 1.969 800 A HA 0.194 4.511 4.320 -0.005 0.000 0.218 800 A C 2.310 179.828 177.584 -0.110 0.000 1.169 800 A CA 1.496 53.436 52.037 -0.162 0.000 0.635 800 A CB -0.877 18.039 19.000 -0.141 0.000 0.810 800 A HN 0.499 nan 8.150 nan 0.000 0.445 801 A N 0.189 122.980 122.820 -0.049 0.000 1.898 801 A HA -0.147 4.170 4.320 -0.005 0.000 0.216 801 A C 1.763 179.335 177.584 -0.020 0.000 1.181 801 A CA 1.798 53.833 52.037 -0.003 0.000 0.620 801 A CB -0.554 18.464 19.000 0.029 0.000 0.819 801 A HN 0.430 nan 8.150 nan 0.000 0.442 802 D N 0.266 120.639 120.400 -0.044 0.000 2.104 802 D HA -0.153 4.485 4.640 -0.005 0.000 0.194 802 D C 1.849 178.112 176.300 -0.062 0.000 0.994 802 D CA 1.386 55.356 54.000 -0.051 0.000 0.830 802 D CB -0.394 40.361 40.800 -0.075 0.000 0.959 802 D HN 0.535 nan 8.370 nan 0.000 0.452 803 I N 0.589 121.096 120.570 -0.105 0.000 2.179 803 I HA -0.209 3.958 4.170 -0.005 0.000 0.242 803 I C 2.569 178.659 176.117 -0.045 0.000 1.088 803 I CA 0.715 61.941 61.300 -0.124 0.000 1.357 803 I CB -0.128 37.715 38.000 -0.261 0.000 1.051 803 I HN -0.025 nan 8.210 nan 0.000 0.409 804 I N 0.795 121.351 120.570 -0.024 0.000 2.315 804 I HA -0.277 3.891 4.170 -0.005 0.000 0.248 804 I C 2.472 178.624 176.117 0.058 0.000 1.117 804 I CA 1.470 62.841 61.300 0.117 0.000 1.404 804 I CB -0.084 38.016 38.000 0.168 0.000 1.071 804 I HN 0.160 nan 8.210 nan 0.000 0.419 805 K N 0.580 120.989 120.400 0.015 0.000 2.057 805 K HA -0.264 4.053 4.320 -0.005 0.000 0.207 805 K C 2.175 178.773 176.600 -0.003 0.000 1.049 805 K CA 1.652 57.938 56.287 -0.003 0.000 0.931 805 K CB -0.155 32.342 32.500 -0.004 0.000 0.714 805 K HN 0.244 nan 8.250 nan 0.000 0.440 806 K N 0.722 121.121 120.400 -0.002 0.000 2.097 806 K HA -0.090 4.228 4.320 -0.005 0.000 0.205 806 K C 2.076 178.681 176.600 0.009 0.000 1.050 806 K CA 1.083 57.368 56.287 -0.003 0.000 0.938 806 K CB -0.055 32.437 32.500 -0.014 0.000 0.718 806 K HN 0.117 nan 8.250 nan 0.000 0.442 807 A N 1.209 124.051 122.820 0.037 0.000 1.940 807 A HA -0.179 4.138 4.320 -0.005 0.000 0.219 807 A C 2.100 179.693 177.584 0.016 0.000 1.176 807 A CA 1.744 53.812 52.037 0.050 0.000 0.631 807 A CB -0.476 18.604 19.000 0.134 0.000 0.814 807 A HN 0.353 nan 8.150 nan 0.000 0.446 808 M N -0.858 118.748 119.600 0.009 0.000 2.159 808 M HA -0.079 4.398 4.480 -0.005 0.000 0.263 808 M C 2.064 178.353 176.300 -0.019 0.000 1.063 808 M CA 1.446 56.738 55.300 -0.013 0.000 1.110 808 M CB -0.504 32.078 32.600 -0.030 0.000 1.374 808 M HN 0.393 nan 8.290 nan 0.000 0.411 809 I N 0.220 120.780 120.570 -0.016 0.000 2.163 809 I HA -0.292 3.875 4.170 -0.005 0.000 0.240 809 I C 1.895 178.000 176.117 -0.019 0.000 1.081 809 I CA 1.198 62.487 61.300 -0.018 0.000 1.353 809 I CB -0.551 37.440 38.000 -0.016 0.000 1.054 809 I HN 0.230 nan 8.210 nan 0.000 0.407 810 D N 0.672 121.062 120.400 -0.016 0.000 2.123 810 D HA -0.179 4.458 4.640 -0.005 0.000 0.196 810 D C 1.982 178.264 176.300 -0.030 0.000 0.992 810 D CA 1.118 55.106 54.000 -0.020 0.000 0.833 810 D CB -0.327 40.464 40.800 -0.015 0.000 0.954 810 D HN 0.149 nan 8.370 nan 0.000 0.455 811 L N 1.226 122.430 121.223 -0.031 0.000 1.994 811 L HA -0.147 4.190 4.340 -0.005 0.000 0.208 811 L C 1.573 178.417 176.870 -0.044 0.000 1.071 811 L CA 1.748 56.561 54.840 -0.045 0.000 0.745 811 L CB -0.870 41.162 42.059 -0.044 0.000 0.892 811 L HN -0.125 nan 8.230 nan 0.000 0.431 812 N N -0.023 118.658 118.700 -0.031 0.000 2.205 812 N HA -0.143 4.595 4.740 -0.005 0.000 0.186 812 N C 1.786 177.279 175.510 -0.028 0.000 1.015 812 N CA 1.488 54.524 53.050 -0.024 0.000 0.862 812 N CB -0.462 38.017 38.487 -0.014 0.000 0.986 812 N HN 0.560 nan 8.380 nan 0.000 0.429 813 A N 0.842 123.644 122.820 -0.030 0.000 1.898 813 A HA -0.074 4.243 4.320 -0.005 0.000 0.216 813 A C 2.172 179.733 177.584 -0.038 0.000 1.181 813 A CA 1.047 53.066 52.037 -0.030 0.000 0.620 813 A CB -0.163 18.820 19.000 -0.028 0.000 0.819 813 A HN 0.083 nan 8.150 nan 0.000 0.442 814 R N -0.274 120.199 120.500 -0.046 0.000 2.075 814 R HA 0.034 4.371 4.340 -0.005 0.000 0.232 814 R C 2.084 178.343 176.300 -0.068 0.000 1.126 814 R CA 1.037 57.102 56.100 -0.058 0.000 0.963 814 R CB -1.077 29.182 30.300 -0.068 0.000 0.858 814 R HN 0.582 nan 8.270 nan 0.000 0.435 815 L N 0.822 122.003 121.223 -0.070 0.000 2.079 815 L HA -0.183 4.155 4.340 -0.005 0.000 0.210 815 L C 2.682 179.518 176.870 -0.057 0.000 1.081 815 L CA 1.495 56.290 54.840 -0.076 0.000 0.752 815 L CB -0.408 41.611 42.059 -0.066 0.000 0.896 815 L HN 0.195 nan 8.230 nan 0.000 0.433 816 K N 0.388 120.764 120.400 -0.041 0.000 2.076 816 K HA -0.153 4.164 4.320 -0.005 0.000 0.204 816 K C 1.895 178.474 176.600 -0.036 0.000 1.051 816 K CA 1.089 57.357 56.287 -0.031 0.000 0.949 816 K CB 0.096 32.582 32.500 -0.024 0.000 0.726 816 K HN 0.297 nan 8.250 nan 0.000 0.443 817 E N 0.359 120.535 120.200 -0.040 0.000 2.110 817 E HA -0.157 4.190 4.350 -0.005 0.000 0.193 817 E C 1.454 178.026 176.600 -0.046 0.000 0.988 817 E CA 0.953 57.329 56.400 -0.040 0.000 0.804 817 E CB 0.157 29.833 29.700 -0.041 0.000 0.745 817 E HN 0.284 nan 8.360 nan 0.000 0.458 818 E N 0.247 120.412 120.200 -0.058 0.000 2.489 818 E HA -0.013 4.334 4.350 -0.005 0.000 0.193 818 E C -0.054 176.505 176.600 -0.067 0.000 1.057 818 E CA 0.075 56.434 56.400 -0.068 0.000 0.866 818 E CB 0.309 29.956 29.700 -0.089 0.000 0.916 818 E HN 0.103 nan 8.360 nan 0.000 0.500 819 R N -0.094 120.372 120.500 -0.055 0.000 3.416 819 R HA -0.191 4.146 4.340 -0.005 0.000 0.263 819 R C -0.197 176.065 176.300 -0.062 0.000 1.053 819 R CA 0.389 56.461 56.100 -0.047 0.000 0.705 819 R CB -3.173 27.104 30.300 -0.039 0.000 1.124 819 R HN 0.222 nan 8.270 nan 0.000 0.444 820 L N 0.582 121.755 121.223 -0.082 0.000 2.350 820 L HA 0.139 4.476 4.340 -0.005 0.000 0.275 820 L C 1.942 178.755 176.870 -0.096 0.000 1.099 820 L CA -0.147 54.621 54.840 -0.121 0.000 0.808 820 L CB 0.765 42.726 42.059 -0.163 0.000 1.149 820 L HN 0.133 nan 8.230 nan 0.000 0.442 821 Q N 1.901 121.621 119.800 -0.134 0.000 2.451 821 Q HA 0.135 4.473 4.340 -0.005 0.000 0.206 821 Q C 0.571 176.497 176.000 -0.124 0.000 0.947 821 Q CA -0.113 55.656 55.803 -0.058 0.000 0.937 821 Q CB 0.279 28.990 28.738 -0.045 0.000 1.025 821 Q HN 0.765 nan 8.270 nan 0.000 0.511 822 A N 2.556 125.215 122.820 -0.269 0.000 2.540 822 A HA 0.077 4.395 4.320 -0.005 0.000 0.239 822 A C -0.164 177.348 177.584 -0.119 0.000 1.061 822 A CA 0.190 52.035 52.037 -0.320 0.000 0.758 822 A CB -0.128 18.677 19.000 -0.325 0.000 0.991 822 A HN 0.409 nan 8.150 nan 0.000 0.502 823 H N 0.518 119.589 119.070 0.001 0.000 2.996 823 H HA 0.498 5.051 4.556 -0.004 0.000 0.368 823 H C -1.348 173.997 175.328 0.028 0.000 1.185 823 H CA -1.158 54.906 56.048 0.027 0.000 1.160 823 H CB 0.605 30.412 29.762 0.075 0.000 1.820 823 H HN 0.496 nan 8.280 nan 0.000 0.547 824 L N 2.328 123.666 121.223 0.192 0.000 2.485 824 L HA -0.027 4.310 4.340 -0.005 0.000 0.275 824 L C 0.962 177.938 176.870 0.176 0.000 1.207 824 L CA -0.004 54.908 54.840 0.121 0.000 0.855 824 L CB 0.554 42.646 42.059 0.056 0.000 1.114 824 L HN 0.604 nan 8.230 nan 0.000 0.485 825 L N 3.527 124.816 121.223 0.110 0.000 2.586 825 L HA 0.336 4.673 4.340 -0.005 0.000 0.204 825 L C 0.008 176.933 176.870 0.092 0.000 1.053 825 L CA 0.212 55.109 54.840 0.096 0.000 0.856 825 L CB 0.425 42.501 42.059 0.028 0.000 1.192 825 L HN 0.422 nan 8.230 nan 0.000 0.484 826 L N -0.564 120.673 121.223 0.022 0.000 2.415 826 L HA 0.478 4.815 4.340 -0.005 0.000 0.256 826 L C -1.126 175.734 176.870 -0.016 0.000 1.010 826 L CA -0.540 54.347 54.840 0.079 0.000 0.826 826 L CB 2.350 44.360 42.059 -0.081 0.000 1.405 826 L HN -0.084 nan 8.230 nan 0.000 0.410 827 Q N 1.582 121.358 119.800 -0.040 0.000 2.292 827 Q HA 0.440 4.777 4.340 -0.005 0.000 0.270 827 Q C -1.860 174.100 176.000 -0.066 0.000 1.024 827 Q CA -0.415 55.324 55.803 -0.107 0.000 0.768 827 Q CB 2.565 31.149 28.738 -0.256 0.000 1.250 827 Q HN 0.501 nan 8.270 nan 0.000 0.447 828 V N 6.677 126.565 119.914 -0.043 0.000 2.326 828 V HA 0.233 4.351 4.120 -0.005 0.000 0.254 828 V C 0.387 176.425 176.094 -0.093 0.000 1.022 828 V CA -0.313 61.910 62.300 -0.128 0.000 1.074 828 V CB -0.322 31.545 31.823 0.073 0.000 1.305 828 V HN 0.926 nan 8.190 nan 0.000 0.506 829 H N 1.877 121.014 119.070 0.111 0.000 5.008 829 H HA -0.226 4.327 4.556 -0.005 0.000 0.066 829 H C 1.278 176.668 175.328 0.103 0.000 0.566 829 H CA 2.266 58.372 56.048 0.096 0.000 1.018 829 H CB -0.896 28.927 29.762 0.102 0.000 0.468 829 H HN 0.827 nan 8.280 nan 0.000 0.767 830 D N 1.620 122.167 120.400 0.245 0.000 2.527 830 D HA 0.153 4.790 4.640 -0.005 0.000 0.224 830 D C 0.401 176.849 176.300 0.247 0.000 1.217 830 D CA 0.532 54.688 54.000 0.260 0.000 0.819 830 D CB 0.460 41.392 40.800 0.220 0.000 1.061 830 D HN 0.744 nan 8.370 nan 0.000 0.515 831 E N 0.229 120.526 120.200 0.162 0.000 2.343 831 E HA 0.610 4.957 4.350 -0.005 0.000 0.270 831 E C -1.162 175.477 176.600 0.065 0.000 0.895 831 E CA -1.089 55.374 56.400 0.104 0.000 0.767 831 E CB 2.151 31.926 29.700 0.125 0.000 1.248 831 E HN -0.047 nan 8.360 nan 0.000 0.440 832 L N 2.452 123.698 121.223 0.039 0.000 2.333 832 L HA 0.503 4.840 4.340 -0.005 0.000 0.280 832 L C -0.797 176.100 176.870 0.045 0.000 1.004 832 L CA -1.252 53.602 54.840 0.024 0.000 0.820 832 L CB 1.473 43.540 42.059 0.012 0.000 1.247 832 L HN 0.545 nan 8.230 nan 0.000 0.416 833 I N 4.498 125.069 120.570 0.000 0.000 2.378 833 I HA 0.513 4.681 4.170 -0.005 0.000 0.291 833 I C -0.241 175.873 176.117 -0.005 0.000 0.992 833 I CA -0.415 60.862 61.300 -0.038 0.000 1.154 833 I CB 1.518 39.359 38.000 -0.264 0.000 1.315 833 I HN 0.403 nan 8.210 nan 0.000 0.448 834 L N 5.542 126.805 121.223 0.066 0.000 2.257 834 L HA 0.622 4.959 4.340 -0.005 0.000 0.257 834 L C -0.034 176.865 176.870 0.049 0.000 1.033 834 L CA -0.569 54.303 54.840 0.052 0.000 0.835 834 L CB 1.613 43.689 42.059 0.028 0.000 1.398 834 L HN 0.662 nan 8.230 nan 0.000 0.429 835 E N 0.202 120.388 120.200 -0.023 0.000 2.340 835 E HA 0.921 5.268 4.350 -0.005 0.000 0.273 835 E C -1.553 174.934 176.600 -0.188 0.000 0.891 835 E CA -1.128 55.283 56.400 0.018 0.000 0.757 835 E CB 2.560 32.361 29.700 0.168 0.000 1.231 835 E HN 0.707 nan 8.360 nan 0.000 0.439 836 A N 2.360 125.003 122.820 -0.294 0.000 2.601 836 A HA 0.633 4.951 4.320 -0.005 0.000 0.291 836 A C -2.942 173.950 177.584 -1.154 0.000 1.075 836 A CA -1.565 49.943 52.037 -0.882 0.000 0.671 836 A CB 1.301 19.943 19.000 -0.596 0.000 1.277 836 A HN 0.499 nan 8.150 nan 0.000 0.417 837 P HA 0.058 nan 4.420 nan 0.000 0.266 837 P C 0.530 177.515 177.300 -0.525 0.000 1.193 837 P CA 0.140 62.555 63.100 -1.141 0.000 0.770 837 P CB 0.531 31.769 31.700 -0.770 0.000 0.836 838 K N 2.059 122.294 120.400 -0.275 0.000 2.211 838 K HA -0.205 4.112 4.320 -0.005 0.000 0.204 838 K C 0.770 177.257 176.600 -0.187 0.000 1.047 838 K CA 1.736 57.926 56.287 -0.163 0.000 0.935 838 K CB -0.409 32.070 32.500 -0.035 0.000 0.728 838 K HN 0.250 nan 8.250 nan 0.000 0.452 839 E N 1.228 121.314 120.200 -0.190 0.000 2.478 839 E HA -0.073 4.275 4.350 -0.005 0.000 0.198 839 E C 0.933 177.408 176.600 -0.207 0.000 1.046 839 E CA 0.825 57.128 56.400 -0.162 0.000 0.870 839 E CB 0.170 29.793 29.700 -0.129 0.000 0.818 839 E HN 0.510 nan 8.360 nan 0.000 0.527 840 E N -0.549 119.478 120.200 -0.288 0.000 2.476 840 E HA 0.064 4.411 4.350 -0.005 0.000 0.199 840 E C 1.302 177.687 176.600 -0.357 0.000 1.021 840 E CA -0.146 56.064 56.400 -0.317 0.000 0.907 840 E CB 0.185 29.657 29.700 -0.380 0.000 0.974 840 E HN 0.194 nan 8.360 nan 0.000 0.489 841 M N 0.892 120.266 119.600 -0.377 0.000 2.082 841 M HA -0.202 4.276 4.480 -0.005 0.000 0.258 841 M C 1.832 177.931 176.300 -0.334 0.000 1.069 841 M CA 1.710 56.729 55.300 -0.469 0.000 1.102 841 M CB -0.909 31.236 32.600 -0.758 0.000 1.336 841 M HN 0.139 nan 8.290 nan 0.000 0.404 842 E N -0.490 119.577 120.200 -0.222 0.000 2.110 842 E HA -0.185 4.162 4.350 -0.005 0.000 0.193 842 E C 2.222 178.727 176.600 -0.158 0.000 0.988 842 E CA 0.956 57.281 56.400 -0.125 0.000 0.804 842 E CB -0.178 29.477 29.700 -0.075 0.000 0.745 842 E HN 0.504 nan 8.360 nan 0.000 0.458 843 R N 0.412 120.790 120.500 -0.204 0.000 2.092 843 R HA -0.052 4.286 4.340 -0.005 0.000 0.231 843 R C 2.459 178.582 176.300 -0.295 0.000 1.119 843 R CA 0.780 56.751 56.100 -0.214 0.000 0.970 843 R CB -0.147 30.030 30.300 -0.204 0.000 0.864 843 R HN 0.174 nan 8.270 nan 0.000 0.440 844 L N -0.378 120.587 121.223 -0.430 0.000 2.093 844 L HA -0.198 4.139 4.340 -0.005 0.000 0.208 844 L C 2.451 178.962 176.870 -0.599 0.000 1.085 844 L CA 0.747 55.180 54.840 -0.679 0.000 0.755 844 L CB -0.462 40.874 42.059 -1.205 0.000 0.904 844 L HN 0.324 nan 8.230 nan 0.000 0.435 845 C N -0.097 118.994 119.300 -0.348 0.000 2.403 845 C HA -0.160 4.298 4.460 -0.005 0.000 0.279 845 C C 2.927 177.660 174.990 -0.429 0.000 1.269 845 C CA 0.943 59.780 59.018 -0.303 0.000 1.774 845 C CB -1.041 26.700 27.740 0.002 0.000 1.993 845 C HN 0.448 nan 8.230 nan 0.000 0.496 846 R N -0.564 119.775 120.500 -0.269 0.000 2.105 846 R HA 0.136 4.474 4.340 -0.005 0.000 0.214 846 R C 2.214 178.393 176.300 -0.201 0.000 1.091 846 R CA 0.459 56.440 56.100 -0.199 0.000 1.007 846 R CB -0.386 29.837 30.300 -0.128 0.000 0.912 846 R HN 0.457 nan 8.270 nan 0.000 0.450 847 L N 0.884 121.970 121.223 -0.228 0.000 2.005 847 L HA -0.139 4.199 4.340 -0.005 0.000 0.207 847 L C 2.078 178.832 176.870 -0.194 0.000 1.072 847 L CA 1.214 55.935 54.840 -0.198 0.000 0.744 847 L CB -0.171 41.760 42.059 -0.213 0.000 0.895 847 L HN -0.041 nan 8.230 nan 0.000 0.433 848 V N 0.638 120.403 119.914 -0.249 0.000 2.233 848 V HA -0.203 3.914 4.120 -0.005 0.000 0.247 848 V C -0.144 175.875 176.094 -0.126 0.000 1.050 848 V CA 2.324 64.520 62.300 -0.173 0.000 1.010 848 V CB -2.073 29.668 31.823 -0.138 0.000 0.637 848 V HN 0.394 nan 8.190 nan 0.000 0.444 849 P HA -0.161 nan 4.420 nan 0.000 0.215 849 P C 1.633 178.884 177.300 -0.082 0.000 1.153 849 P CA 1.527 64.563 63.100 -0.107 0.000 0.853 849 P CB 0.064 31.701 31.700 -0.105 0.000 0.788 850 E N -0.151 119.997 120.200 -0.087 0.000 2.058 850 E HA -0.148 4.200 4.350 -0.005 0.000 0.194 850 E C 1.848 178.421 176.600 -0.046 0.000 0.997 850 E CA 1.293 57.659 56.400 -0.057 0.000 0.801 850 E CB -1.208 28.453 29.700 -0.065 0.000 0.746 850 E HN -0.094 nan 8.360 nan 0.000 0.450 851 V N 0.540 120.417 119.914 -0.061 0.000 2.343 851 V HA -0.291 3.827 4.120 -0.005 0.000 0.247 851 V C 2.454 178.538 176.094 -0.017 0.000 1.051 851 V CA 2.200 64.474 62.300 -0.044 0.000 1.036 851 V CB -0.503 31.285 31.823 -0.059 0.000 0.654 851 V HN 0.367 nan 8.190 nan 0.000 0.451 852 M N -0.726 118.848 119.600 -0.043 0.000 2.175 852 M HA -0.172 4.305 4.480 -0.005 0.000 0.264 852 M C 2.147 178.514 176.300 0.113 0.000 1.063 852 M CA 1.739 57.024 55.300 -0.025 0.000 1.119 852 M CB -0.437 31.974 32.600 -0.314 0.000 1.377 852 M HN 0.358 nan 8.290 nan 0.000 0.415 853 E N -0.187 120.041 120.200 0.047 0.000 2.152 853 E HA -0.137 4.210 4.350 -0.005 0.000 0.192 853 E C 1.716 178.351 176.600 0.057 0.000 0.983 853 E CA 0.673 57.126 56.400 0.087 0.000 0.818 853 E CB 0.145 29.868 29.700 0.038 0.000 0.758 853 E HN 0.435 nan 8.360 nan 0.000 0.467 854 Q N -0.546 119.271 119.800 0.029 0.000 2.319 854 Q HA 0.202 4.539 4.340 -0.005 0.000 0.202 854 Q C 1.699 177.702 176.000 0.005 0.000 0.896 854 Q CA 0.301 56.109 55.803 0.008 0.000 0.942 854 Q CB 0.682 29.417 28.738 -0.005 0.000 1.083 854 Q HN 0.191 nan 8.270 nan 0.000 0.510 855 A N 1.145 123.981 122.820 0.026 0.000 1.903 855 A HA -0.088 4.230 4.320 -0.005 0.000 0.219 855 A C 1.344 178.915 177.584 -0.021 0.000 1.191 855 A CA 2.002 54.048 52.037 0.015 0.000 0.638 855 A CB -0.304 18.728 19.000 0.054 0.000 0.823 855 A HN 0.252 nan 8.150 nan 0.000 0.451 856 V N -5.392 114.496 119.914 -0.044 0.000 3.130 856 V HA 0.734 4.851 4.120 -0.005 0.000 0.310 856 V C -0.618 175.426 176.094 -0.084 0.000 1.158 856 V CA -0.517 61.736 62.300 -0.079 0.000 1.029 856 V CB 1.709 33.453 31.823 -0.132 0.000 1.057 856 V HN 0.055 nan 8.190 nan 0.000 0.436 857 T N 3.846 118.347 114.554 -0.088 0.000 2.772 857 T HA 0.724 5.071 4.350 -0.005 0.000 0.288 857 T C -0.309 174.318 174.700 -0.121 0.000 0.994 857 T CA -0.199 61.856 62.100 -0.074 0.000 0.951 857 T CB 0.673 69.522 68.868 -0.030 0.000 0.933 857 T HN 0.636 nan 8.240 nan 0.000 0.447 858 L N 2.141 123.276 121.223 -0.146 0.000 2.299 858 L HA 0.571 4.908 4.340 -0.005 0.000 0.268 858 L C 1.666 178.579 176.870 0.072 0.000 1.012 858 L CA -1.226 53.490 54.840 -0.207 0.000 0.816 858 L CB 1.199 43.031 42.059 -0.378 0.000 1.355 858 L HN 0.506 nan 8.230 nan 0.000 0.457 859 R N -0.157 120.536 120.500 0.323 0.000 2.280 859 R HA 0.030 4.367 4.340 -0.005 0.000 0.207 859 R C -0.151 176.212 176.300 0.104 0.000 1.043 859 R CA 0.410 56.620 56.100 0.183 0.000 1.006 859 R CB -0.087 30.302 30.300 0.148 0.000 0.885 859 R HN 0.495 nan 8.270 nan 0.000 0.467 860 V N -2.245 117.714 119.914 0.075 0.000 2.914 860 V HA 0.565 4.682 4.120 -0.005 0.000 0.314 860 V C -2.774 173.315 176.094 -0.008 0.000 1.084 860 V CA -3.265 59.063 62.300 0.047 0.000 0.963 860 V CB 2.155 34.011 31.823 0.055 0.000 1.025 860 V HN -0.193 nan 8.190 nan 0.000 0.432 861 P HA 0.424 nan 4.420 nan 0.000 0.272 861 P C -0.818 176.454 177.300 -0.046 0.000 1.230 861 P CA -0.228 62.868 63.100 -0.006 0.000 0.788 861 P CB 0.475 32.191 31.700 0.026 0.000 0.949 862 L N 1.510 122.721 121.223 -0.020 0.000 2.322 862 L HA 0.499 4.836 4.340 -0.005 0.000 0.279 862 L C 0.580 177.487 176.870 0.061 0.000 1.036 862 L CA -0.548 54.296 54.840 0.007 0.000 0.807 862 L CB 1.208 43.304 42.059 0.062 0.000 1.226 862 L HN 0.302 nan 8.230 nan 0.000 0.433 863 K N 2.158 122.607 120.400 0.083 0.000 2.378 863 K HA 0.687 5.005 4.320 -0.005 0.000 0.252 863 K C -1.733 174.920 176.600 0.088 0.000 0.931 863 K CA -0.570 55.762 56.287 0.075 0.000 0.794 863 K CB 2.237 34.773 32.500 0.060 0.000 1.181 863 K HN 0.326 nan 8.250 nan 0.000 0.425 864 V N 3.579 123.517 119.914 0.040 0.000 2.531 864 V HA 0.298 4.415 4.120 -0.005 0.000 0.301 864 V C -0.866 175.255 176.094 0.045 0.000 1.034 864 V CA -0.950 61.339 62.300 -0.019 0.000 0.865 864 V CB 1.865 33.610 31.823 -0.131 0.000 0.995 864 V HN 0.824 nan 8.190 nan 0.000 0.424 865 D N 3.130 123.528 120.400 -0.004 0.000 2.217 865 D HA 0.646 5.283 4.640 -0.005 0.000 0.248 865 D C -0.910 175.305 176.300 -0.141 0.000 1.008 865 D CA 0.144 54.072 54.000 -0.120 0.000 0.914 865 D CB 2.129 42.856 40.800 -0.121 0.000 1.182 865 D HN 0.601 nan 8.370 nan 0.000 0.451 866 Y N -2.136 117.864 120.300 -0.500 0.000 2.581 866 Y HA 0.624 5.172 4.550 -0.005 0.000 0.337 866 Y C -0.900 174.431 175.900 -0.949 0.000 1.108 866 Y CA -0.945 56.796 58.100 -0.599 0.000 1.033 866 Y CB 1.625 39.860 38.460 -0.375 0.000 1.318 866 Y HN 0.307 nan 8.280 nan 0.000 0.459 867 H N 0.802 119.705 119.070 -0.278 0.000 3.014 867 H HA 0.458 5.011 4.556 -0.005 0.000 0.337 867 H C -1.817 173.385 175.328 -0.210 0.000 1.320 867 H CA -0.973 54.935 56.048 -0.232 0.000 1.128 867 H CB 2.708 32.343 29.762 -0.211 0.000 1.862 867 H HN 0.900 nan 8.280 nan 0.000 0.536 868 Y N -1.383 118.912 120.300 -0.008 0.000 2.597 868 Y HA 0.730 5.278 4.550 -0.005 0.000 0.340 868 Y C -0.482 175.471 175.900 0.088 0.000 1.097 868 Y CA -0.695 57.431 58.100 0.042 0.000 1.037 868 Y CB 1.765 40.320 38.460 0.158 0.000 1.305 868 Y HN 0.969 nan 8.280 nan 0.000 0.463 869 G N 0.054 109.011 108.800 0.262 0.000 2.554 869 G HA2 0.359 4.316 3.960 -0.005 0.000 0.306 869 G HA3 0.359 4.316 3.960 -0.005 0.000 0.306 869 G C -0.693 174.340 174.900 0.222 0.000 1.320 869 G CA -0.462 44.739 45.100 0.170 0.000 0.800 869 G HN 0.613 nan 8.290 nan 0.000 0.481 870 S N -0.797 115.010 115.700 0.179 0.000 2.461 870 S HA 0.178 4.645 4.470 -0.005 0.000 0.228 870 S C 1.222 175.937 174.600 0.190 0.000 1.005 870 S CA 1.504 59.808 58.200 0.174 0.000 0.942 870 S CB -0.200 63.082 63.200 0.136 0.000 0.776 870 S HN 1.224 nan 8.310 nan 0.000 0.514 871 T N -3.537 111.151 114.554 0.223 0.000 2.838 871 T HA 0.343 4.690 4.350 -0.005 0.000 0.292 871 T C -0.004 174.914 174.700 0.363 0.000 1.113 871 T CA -0.805 61.461 62.100 0.277 0.000 1.008 871 T CB 0.799 69.824 68.868 0.262 0.000 1.259 871 T HN 0.146 nan 8.240 nan 0.000 0.520 872 W N 0.417 121.834 121.300 0.196 0.000 2.363 872 W HA -0.080 4.577 4.660 -0.004 0.000 0.296 872 W C 1.910 178.502 176.519 0.122 0.000 1.212 872 W CA 0.916 58.347 57.345 0.143 0.000 1.260 872 W CB -1.111 28.420 29.460 0.120 0.000 1.131 872 W HN 0.890 nan 8.180 nan 0.000 0.530 873 Y N 1.423 121.809 120.300 0.145 0.000 2.224 873 Y HA -0.240 4.307 4.550 -0.005 0.000 0.289 873 Y C 2.076 177.965 175.900 -0.018 0.000 1.146 873 Y CA 2.584 60.666 58.100 -0.031 0.000 1.182 873 Y CB -0.538 37.913 38.460 -0.015 0.000 0.983 873 Y HN -0.147 nan 8.280 nan 0.000 0.524 874 D N 0.207 120.702 120.400 0.157 0.000 2.317 874 D HA 0.024 4.662 4.640 -0.005 0.000 0.211 874 D C 1.059 177.336 176.300 -0.038 0.000 0.966 874 D CA 0.909 54.927 54.000 0.030 0.000 0.876 874 D CB -0.134 40.746 40.800 0.133 0.000 0.927 874 D HN 0.374 nan 8.370 nan 0.000 0.519 875 A N 1.739 124.588 122.820 0.049 0.000 2.810 875 A HA 0.084 4.401 4.320 -0.005 0.000 0.247 875 A C 0.709 178.254 177.584 -0.066 0.000 1.576 875 A CA -0.119 51.957 52.037 0.064 0.000 1.294 875 A CB -0.738 18.388 19.000 0.210 0.000 0.976 875 A HN 0.183 nan 8.150 nan 0.000 0.631 876 K N 0.000 120.227 120.400 -0.289 0.000 2.780 876 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 876 K CA 0.000 55.927 56.287 -0.599 0.000 0.838 876 K CB 0.000 32.197 32.500 -0.505 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543