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 2bdp_1_A DATA FIRST_RESID 297 DATA SEQUENCE AAMAFTLADR VTEEMLADKA ALVVEVVEEN YHDAPIVGIA VVNEHGRFFL DATA SEQUENCE RPETALADPQ FVAWLGDETK KKSMFDSKRA AVALKWKGIE LCGVSFDLLL DATA SEQUENCE AAYLLDPAQG VDDVRAAAKM KQYEAVRPDE AVYGKGAKRA VPDEPVLAEH DATA SEQUENCE LVRKAAAIWE LERPFLDELR RNEQDRLLVE LEQPLSSILA EMEFAGVKVD DATA SEQUENCE TKRLEQMGKE LAEQLGTVEQ RIYELAGQEF NINSPKQLGV ILFEKLQLPV DATA SEQUENCE LKKTKTGYST SADVLEKLAP YHEIVENILH YRQLGKLQST YIEGLLKVVR DATA SEQUENCE PDTKKVHTIF NQALTQTGRL SSTEPNLQNI PIRLEEGRKI RQAFVPSESD DATA SEQUENCE WLIFAADYSQ IELRVLAHIA EDDNLMEAFR RDLDIHTKTA MDIFQVSEDE DATA SEQUENCE VTPNMRRQAK AVNFGIVYGI SDYGLAQNLN ISRKEAAEFI ERYFESFPGV DATA SEQUENCE KRYMENIVQE AKQKGYVTTL LHRRRYLPDI TSRNFNVRSF AERMAMNTPI DATA SEQUENCE QGSAADIIKK AMIDLNARLK EERLQAHLLL QVHDELILEA PKEEMERLCR DATA SEQUENCE LVPEVMEQAV TLRVPLKVDY HYGSTWYDAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 297 A HA 0.000 nan 4.320 nan 0.000 0.244 297 A C 0.000 177.587 177.584 0.005 0.000 1.274 297 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 297 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 298 A N 2.600 125.427 122.820 0.011 0.000 2.615 298 A HA 0.412 4.730 4.320 -0.003 0.000 0.230 298 A C 0.570 178.183 177.584 0.049 0.000 1.062 298 A CA 1.025 53.081 52.037 0.032 0.000 0.758 298 A CB -0.005 19.009 19.000 0.024 0.000 0.995 298 A HN 1.586 nan 8.150 nan 0.000 0.511 299 M N 2.158 121.818 119.600 0.100 0.000 2.264 299 M HA 0.532 5.011 4.480 -0.003 0.000 0.352 299 M C 0.263 176.677 176.300 0.190 0.000 1.173 299 M CA -0.245 55.132 55.300 0.128 0.000 1.075 299 M CB 1.038 33.719 32.600 0.135 0.000 1.621 299 M HN 0.863 nan 8.290 nan 0.000 0.457 300 A N 4.965 127.845 122.820 0.100 0.000 2.354 300 A HA 0.703 5.022 4.320 -0.003 0.000 0.269 300 A C -0.951 176.713 177.584 0.134 0.000 1.109 300 A CA -0.276 51.773 52.037 0.020 0.000 0.800 300 A CB -0.086 18.893 19.000 -0.034 0.000 1.045 300 A HN 0.898 nan 8.150 nan 0.000 0.489 301 F N -1.490 118.400 119.950 -0.100 0.000 2.744 301 F HA 0.562 5.086 4.527 -0.005 0.000 0.311 301 F C -0.642 175.097 175.800 -0.102 0.000 1.144 301 F CA -0.802 57.113 58.000 -0.141 0.000 0.938 301 F CB 0.802 39.748 39.000 -0.089 0.000 1.292 301 F HN 0.313 nan 8.300 nan 0.000 0.444 302 T N 3.181 117.769 114.554 0.056 0.000 2.743 302 T HA 0.409 4.757 4.350 -0.003 0.000 0.293 302 T C -0.478 174.405 174.700 0.306 0.000 0.945 302 T CA -0.289 61.853 62.100 0.070 0.000 1.030 302 T CB 0.996 69.946 68.868 0.137 0.000 0.912 302 T HN 0.743 nan 8.240 nan 0.000 0.483 303 L N 4.135 125.473 121.223 0.192 0.000 2.334 303 L HA 0.533 4.872 4.340 -0.003 0.000 0.286 303 L C 0.574 177.584 176.870 0.234 0.000 1.108 303 L CA -0.501 54.550 54.840 0.351 0.000 0.875 303 L CB -0.220 41.974 42.059 0.225 0.000 1.246 303 L HN 0.728 nan 8.230 nan 0.000 0.439 304 A N 3.114 126.080 122.820 0.244 0.000 2.371 304 A HA 0.212 4.530 4.320 -0.003 0.000 0.257 304 A C 0.405 178.031 177.584 0.070 0.000 1.089 304 A CA -0.405 51.707 52.037 0.125 0.000 0.794 304 A CB 0.310 19.358 19.000 0.079 0.000 1.029 304 A HN 0.756 nan 8.150 nan 0.000 0.488 305 D N -0.206 120.213 120.400 0.031 0.000 2.389 305 D HA 0.120 4.759 4.640 -0.003 0.000 0.206 305 D C 0.682 176.965 176.300 -0.029 0.000 1.055 305 D CA 0.658 54.664 54.000 0.011 0.000 0.856 305 D CB 0.330 41.139 40.800 0.015 0.000 0.957 305 D HN 0.726 nan 8.370 nan 0.000 0.509 306 R N -0.726 119.744 120.500 -0.050 0.000 2.680 306 R HA 0.442 4.781 4.340 -0.003 0.000 0.269 306 R C -1.481 174.746 176.300 -0.122 0.000 1.026 306 R CA -0.712 55.340 56.100 -0.081 0.000 0.889 306 R CB 1.076 31.343 30.300 -0.056 0.000 1.241 306 R HN -0.296 nan 8.270 nan 0.000 0.463 307 V N 2.267 122.088 119.914 -0.155 0.000 2.637 307 V HA 0.287 4.406 4.120 -0.003 0.000 0.296 307 V C 0.384 176.376 176.094 -0.170 0.000 1.046 307 V CA 0.469 62.647 62.300 -0.203 0.000 1.066 307 V CB 1.097 32.818 31.823 -0.171 0.000 0.968 307 V HN 0.935 nan 8.190 nan 0.000 0.483 308 T N 0.235 114.649 114.554 -0.234 0.000 2.908 308 T HA 0.409 4.757 4.350 -0.003 0.000 0.290 308 T C 0.761 175.315 174.700 -0.242 0.000 1.034 308 T CA -0.275 61.703 62.100 -0.204 0.000 1.010 308 T CB 1.840 70.592 68.868 -0.194 0.000 1.068 308 T HN 0.706 nan 8.240 nan 0.000 0.481 309 E N 0.947 121.041 120.200 -0.177 0.000 2.219 309 E HA -0.237 4.112 4.350 -0.003 0.000 0.198 309 E C 1.667 178.140 176.600 -0.211 0.000 0.998 309 E CA 1.857 58.159 56.400 -0.163 0.000 0.818 309 E CB -0.200 29.435 29.700 -0.108 0.000 0.741 309 E HN 0.824 nan 8.360 nan 0.000 0.477 310 E N -0.503 119.537 120.200 -0.266 0.000 2.204 310 E HA -0.142 4.206 4.350 -0.003 0.000 0.195 310 E C 1.633 178.058 176.600 -0.291 0.000 0.990 310 E CA 1.312 57.539 56.400 -0.287 0.000 0.821 310 E CB -0.026 29.525 29.700 -0.248 0.000 0.750 310 E HN 0.489 nan 8.360 nan 0.000 0.477 311 M N 0.006 119.253 119.600 -0.590 0.000 2.618 311 M HA 0.032 4.510 4.480 -0.003 0.000 0.240 311 M C 0.665 176.549 176.300 -0.692 0.000 1.123 311 M CA 0.550 55.390 55.300 -0.766 0.000 1.060 311 M CB 0.440 32.516 32.600 -0.873 0.000 1.535 311 M HN -0.003 nan 8.290 nan 0.000 0.507 312 L N 0.352 121.244 121.223 -0.552 0.000 3.108 312 L HA 0.476 4.814 4.340 -0.003 0.000 0.251 312 L C 0.608 177.408 176.870 -0.116 0.000 1.315 312 L CA -0.805 53.588 54.840 -0.746 0.000 1.048 312 L CB -0.440 41.350 42.059 -0.449 0.000 1.432 312 L HN 0.045 nan 8.230 nan 0.000 0.543 313 A N -0.553 122.294 122.820 0.044 0.000 2.366 313 A HA 0.096 4.414 4.320 -0.003 0.000 0.249 313 A C 0.950 178.763 177.584 0.382 0.000 1.084 313 A CA -0.269 51.908 52.037 0.233 0.000 0.794 313 A CB 0.382 19.490 19.000 0.179 0.000 1.034 313 A HN 0.298 nan 8.150 nan 0.000 0.491 314 D N -0.312 120.248 120.400 0.268 0.000 2.271 314 D HA -0.066 4.572 4.640 -0.003 0.000 0.207 314 D C 0.467 176.892 176.300 0.208 0.000 0.983 314 D CA 1.663 55.790 54.000 0.211 0.000 0.878 314 D CB 0.145 41.030 40.800 0.142 0.000 0.920 314 D HN 0.506 nan 8.370 nan 0.000 0.479 315 K N -1.051 119.512 120.400 0.271 0.000 2.543 315 K HA 0.609 4.928 4.320 -0.003 0.000 0.255 315 K C -1.912 174.954 176.600 0.442 0.000 0.934 315 K CA -0.633 55.841 56.287 0.312 0.000 0.810 315 K CB 2.094 34.756 32.500 0.269 0.000 1.315 315 K HN -0.089 nan 8.250 nan 0.000 0.433 316 A N 1.667 124.775 122.820 0.480 0.000 2.608 316 A HA 0.744 5.063 4.320 -0.003 0.000 0.292 316 A C -1.793 176.053 177.584 0.436 0.000 1.066 316 A CA -0.556 51.725 52.037 0.406 0.000 0.676 316 A CB 1.435 20.635 19.000 0.332 0.000 1.277 316 A HN 0.698 nan 8.150 nan 0.000 0.413 317 A N 0.396 123.433 122.820 0.360 0.000 2.289 317 A HA 0.661 4.979 4.320 -0.003 0.000 0.298 317 A C -0.659 177.062 177.584 0.228 0.000 1.208 317 A CA -0.221 52.018 52.037 0.337 0.000 0.845 317 A CB 0.299 19.510 19.000 0.351 0.000 1.125 317 A HN 1.938 nan 8.150 nan 0.000 0.517 318 L N 3.467 124.824 121.223 0.224 0.000 2.386 318 L HA 0.745 5.083 4.340 -0.003 0.000 0.271 318 L C -1.164 175.799 176.870 0.155 0.000 0.993 318 L CA -0.328 54.645 54.840 0.221 0.000 0.819 318 L CB 2.231 44.457 42.059 0.277 0.000 1.294 318 L HN 0.387 nan 8.230 nan 0.000 0.414 319 V N 5.530 125.523 119.914 0.131 0.000 2.444 319 V HA 0.526 4.645 4.120 -0.003 0.000 0.294 319 V C -0.742 175.406 176.094 0.090 0.000 1.022 319 V CA -0.571 61.784 62.300 0.092 0.000 0.850 319 V CB 1.896 33.750 31.823 0.052 0.000 0.992 319 V HN 0.520 nan 8.190 nan 0.000 0.426 320 V N 3.964 123.925 119.914 0.078 0.000 2.289 320 V HA 0.336 4.454 4.120 -0.003 0.000 0.272 320 V C -0.024 176.098 176.094 0.045 0.000 1.026 320 V CA -0.647 61.692 62.300 0.066 0.000 0.807 320 V CB 1.343 33.207 31.823 0.069 0.000 1.044 320 V HN 0.930 nan 8.190 nan 0.000 0.443 321 E N 3.496 123.727 120.200 0.052 0.000 2.299 321 E HA 0.360 4.709 4.350 -0.003 0.000 0.272 321 E C -0.794 175.819 176.600 0.021 0.000 1.043 321 E CA 0.148 56.581 56.400 0.054 0.000 0.895 321 E CB 1.099 30.862 29.700 0.105 0.000 1.011 321 E HN 0.432 nan 8.360 nan 0.000 0.432 322 V N 6.361 126.277 119.914 0.003 0.000 2.380 322 V HA 0.109 4.228 4.120 -0.003 0.000 0.286 322 V C 0.770 176.832 176.094 -0.054 0.000 1.015 322 V CA -0.570 61.723 62.300 -0.012 0.000 0.834 322 V CB 1.452 33.286 31.823 0.019 0.000 1.009 322 V HN 0.683 nan 8.190 nan 0.000 0.428 323 V N 2.601 122.431 119.914 -0.141 0.000 2.535 323 V HA 0.015 4.133 4.120 -0.003 0.000 0.246 323 V C 1.234 177.234 176.094 -0.157 0.000 1.045 323 V CA 0.846 62.977 62.300 -0.281 0.000 1.058 323 V CB -0.269 31.256 31.823 -0.496 0.000 0.689 323 V HN 0.852 nan 8.190 nan 0.000 0.461 324 E N 0.850 120.995 120.200 -0.093 0.000 2.452 324 E HA -0.093 4.255 4.350 -0.003 0.000 0.261 324 E C 0.832 177.412 176.600 -0.033 0.000 0.987 324 E CA 0.125 56.488 56.400 -0.061 0.000 0.926 324 E CB 0.877 30.544 29.700 -0.055 0.000 0.934 324 E HN 0.484 nan 8.360 nan 0.000 0.452 325 E N 1.628 121.807 120.200 -0.035 0.000 2.077 325 E HA -0.157 4.192 4.350 -0.003 0.000 0.193 325 E C 0.674 177.228 176.600 -0.077 0.000 0.989 325 E CA 0.728 57.115 56.400 -0.022 0.000 0.800 325 E CB 0.171 29.859 29.700 -0.020 0.000 0.746 325 E HN 0.292 nan 8.360 nan 0.000 0.452 326 N N 0.275 118.902 118.700 -0.123 0.000 2.437 326 N HA -0.038 4.701 4.740 -0.003 0.000 0.243 326 N C -0.340 175.035 175.510 -0.225 0.000 1.041 326 N CA -0.108 52.796 53.050 -0.244 0.000 0.940 326 N CB 0.478 38.876 38.487 -0.148 0.000 1.133 326 N HN 0.116 nan 8.380 nan 0.000 0.506 327 Y N 1.315 121.528 120.300 -0.145 0.000 2.529 327 Y HA 0.235 4.784 4.550 -0.002 0.000 0.290 327 Y C 0.027 175.777 175.900 -0.250 0.000 1.177 327 Y CA -0.542 57.454 58.100 -0.174 0.000 1.305 327 Y CB -1.319 37.056 38.460 -0.142 0.000 1.047 327 Y HN 0.436 nan 8.280 nan 0.000 0.522 328 H N 2.312 121.313 119.070 -0.114 0.000 3.026 328 H HA 0.083 4.638 4.556 -0.002 0.000 0.289 328 H C 0.215 174.978 175.328 -0.942 0.000 1.022 328 H CA 0.777 56.590 56.048 -0.392 0.000 1.477 328 H CB 0.147 29.740 29.762 -0.282 0.000 1.510 328 H HN 0.216 nan 8.280 nan 0.000 0.535 329 D N 1.302 120.866 120.400 -1.393 0.000 2.837 329 D HA -0.191 4.448 4.640 -0.003 0.000 0.230 329 D C -0.448 175.644 176.300 -0.347 0.000 1.152 329 D CA 0.800 54.272 54.000 -0.880 0.000 0.736 329 D CB -0.826 39.316 40.800 -1.096 0.000 1.084 329 D HN 0.669 nan 8.370 nan 0.000 0.429 330 A N -0.080 122.615 122.820 -0.209 0.000 2.282 330 A HA 0.737 5.056 4.320 -0.003 0.000 0.319 330 A C -2.218 175.341 177.584 -0.042 0.000 1.121 330 A CA -1.069 50.907 52.037 -0.102 0.000 0.836 330 A CB 0.794 19.758 19.000 -0.060 0.000 1.146 330 A HN 0.092 nan 8.150 nan 0.000 0.494 331 P HA 0.343 nan 4.420 nan 0.000 0.275 331 P C -0.906 176.395 177.300 0.001 0.000 1.228 331 P CA 0.069 63.164 63.100 -0.008 0.000 0.786 331 P CB 0.448 32.142 31.700 -0.009 0.000 0.927 332 I N 2.687 123.265 120.570 0.014 0.000 2.307 332 I HA 0.058 4.226 4.170 -0.003 0.000 0.289 332 I C 1.444 177.574 176.117 0.021 0.000 1.021 332 I CA -0.438 60.872 61.300 0.018 0.000 1.224 332 I CB 1.519 39.534 38.000 0.025 0.000 1.376 332 I HN 0.131 nan 8.210 nan 0.000 0.470 333 V N 6.141 126.073 119.914 0.030 0.000 2.667 333 V HA 0.111 4.230 4.120 -0.003 0.000 0.252 333 V C 0.976 177.136 176.094 0.110 0.000 1.065 333 V CA 1.492 63.831 62.300 0.065 0.000 1.083 333 V CB -0.046 31.811 31.823 0.057 0.000 0.692 333 V HN 0.964 nan 8.190 nan 0.000 0.468 334 G N -1.358 107.481 108.800 0.065 0.000 2.338 334 G HA2 0.466 4.424 3.960 -0.003 0.000 0.295 334 G HA3 0.466 4.424 3.960 -0.003 0.000 0.295 334 G C -1.774 173.058 174.900 -0.114 0.000 1.461 334 G CA -0.642 44.453 45.100 -0.009 0.000 0.817 334 G HN -0.018 nan 8.290 nan 0.000 0.556 335 I N 0.159 120.492 120.570 -0.395 0.000 2.686 335 I HA 0.701 4.870 4.170 -0.003 0.000 0.295 335 I C 0.027 175.978 176.117 -0.277 0.000 1.114 335 I CA -1.011 60.139 61.300 -0.249 0.000 1.038 335 I CB 2.351 40.208 38.000 -0.239 0.000 1.238 335 I HN 0.898 nan 8.210 nan 0.000 0.420 336 A N 5.328 128.120 122.820 -0.047 0.000 2.414 336 A HA 0.901 5.219 4.320 -0.003 0.000 0.306 336 A C -1.424 176.203 177.584 0.072 0.000 1.054 336 A CA -0.544 51.504 52.037 0.017 0.000 0.724 336 A CB 1.904 20.926 19.000 0.036 0.000 1.267 336 A HN 0.388 nan 8.150 nan 0.000 0.418 337 V N 2.058 122.038 119.914 0.109 0.000 2.638 337 V HA 0.580 4.698 4.120 -0.003 0.000 0.306 337 V C -0.813 175.359 176.094 0.131 0.000 1.052 337 V CA -0.489 61.894 62.300 0.140 0.000 0.885 337 V CB 1.818 33.700 31.823 0.099 0.000 0.999 337 V HN 0.737 nan 8.190 nan 0.000 0.424 338 V N 6.214 126.100 119.914 -0.047 0.000 2.531 338 V HA 0.638 4.756 4.120 -0.003 0.000 0.301 338 V C -0.228 175.426 176.094 -0.734 0.000 1.034 338 V CA -0.481 61.623 62.300 -0.325 0.000 0.865 338 V CB 1.805 33.393 31.823 -0.391 0.000 0.995 338 V HN 1.098 nan 8.190 nan 0.000 0.424 339 N N 2.564 120.817 118.700 -0.744 0.000 3.439 339 N HA 0.261 4.999 4.740 -0.003 0.000 0.313 339 N C 0.696 175.882 175.510 -0.540 0.000 1.598 339 N CA -0.433 52.070 53.050 -0.912 0.000 0.830 339 N CB 1.567 39.898 38.487 -0.261 0.000 1.849 339 N HN 0.544 nan 8.380 nan 0.000 0.598 340 E N 0.071 120.136 120.200 -0.224 0.000 2.160 340 E HA -0.234 4.115 4.350 -0.003 0.000 0.195 340 E C 0.628 177.135 176.600 -0.156 0.000 0.991 340 E CA 1.480 57.816 56.400 -0.108 0.000 0.810 340 E CB -0.506 29.105 29.700 -0.148 0.000 0.742 340 E HN 0.501 nan 8.360 nan 0.000 0.466 341 H N 0.658 119.779 119.070 0.085 0.000 2.548 341 H HA 0.322 4.876 4.556 -0.003 0.000 0.268 341 H C 1.213 176.577 175.328 0.059 0.000 0.975 341 H CA 0.909 57.032 56.048 0.125 0.000 1.195 341 H CB 0.788 30.678 29.762 0.213 0.000 1.397 341 H HN 0.414 nan 8.280 nan 0.000 0.572 342 G N 0.238 109.024 108.800 -0.024 0.000 2.320 342 G HA2 0.037 3.995 3.960 -0.003 0.000 0.274 342 G HA3 0.037 3.995 3.960 -0.003 0.000 0.274 342 G C -1.354 173.185 174.900 -0.602 0.000 1.324 342 G CA -1.156 43.742 45.100 -0.337 0.000 0.957 342 G HN 0.149 nan 8.290 nan 0.000 0.481 343 R N -0.484 119.545 120.500 -0.785 0.000 2.494 343 R HA 0.687 5.025 4.340 -0.003 0.000 0.305 343 R C -1.417 174.452 176.300 -0.719 0.000 0.959 343 R CA -0.439 55.333 56.100 -0.546 0.000 0.864 343 R CB 1.443 31.633 30.300 -0.184 0.000 1.159 343 R HN 0.320 nan 8.270 nan 0.000 0.446 344 F N 1.955 121.935 119.950 0.049 0.000 2.576 344 F HA 0.494 5.023 4.527 0.003 0.000 0.313 344 F C -0.545 175.314 175.800 0.098 0.000 1.078 344 F CA -1.142 56.914 58.000 0.094 0.000 0.921 344 F CB 1.538 40.532 39.000 -0.010 0.000 1.232 344 F HN 0.344 nan 8.300 nan 0.000 0.459 345 F N 3.376 123.450 119.950 0.206 0.000 2.520 345 F HA 0.815 5.341 4.527 -0.003 0.000 0.322 345 F C -1.855 173.976 175.800 0.052 0.000 1.103 345 F CA -0.870 57.166 58.000 0.060 0.000 0.926 345 F CB 1.137 40.158 39.000 0.035 0.000 1.154 345 F HN 0.350 nan 8.300 nan 0.000 0.453 346 L N 5.952 126.657 121.223 -0.864 0.000 2.381 346 L HA 0.559 4.897 4.340 -0.003 0.000 0.268 346 L C -0.346 175.999 176.870 -0.876 0.000 0.997 346 L CA -1.052 53.390 54.840 -0.663 0.000 0.818 346 L CB 2.263 43.973 42.059 -0.582 0.000 1.310 346 L HN 0.616 nan 8.230 nan 0.000 0.416 347 R N 3.242 123.490 120.500 -0.420 0.000 2.438 347 R HA 0.147 4.485 4.340 -0.003 0.000 0.287 347 R C -1.441 174.717 176.300 -0.237 0.000 1.077 347 R CA -1.256 54.708 56.100 -0.227 0.000 1.034 347 R CB 0.883 31.166 30.300 -0.028 0.000 0.993 347 R HN 0.360 nan 8.270 nan 0.000 0.459 348 P HA -0.157 nan 4.420 nan 0.000 0.217 348 P C 0.033 177.289 177.300 -0.072 0.000 1.150 348 P CA 1.352 64.382 63.100 -0.117 0.000 0.832 348 P CB 0.324 31.993 31.700 -0.052 0.000 0.787 349 E N 0.240 120.414 120.200 -0.043 0.000 2.118 349 E HA -0.162 4.186 4.350 -0.003 0.000 0.195 349 E C 2.195 178.772 176.600 -0.037 0.000 0.992 349 E CA 2.121 58.508 56.400 -0.022 0.000 0.804 349 E CB -1.773 27.923 29.700 -0.006 0.000 0.741 349 E HN 0.409 nan 8.360 nan 0.000 0.458 350 T N -1.244 113.266 114.554 -0.072 0.000 2.894 350 T HA 0.163 4.511 4.350 -0.003 0.000 0.258 350 T C 2.017 176.639 174.700 -0.130 0.000 1.043 350 T CA 0.966 63.014 62.100 -0.087 0.000 1.141 350 T CB -0.264 68.548 68.868 -0.093 0.000 0.873 350 T HN 0.159 nan 8.240 nan 0.000 0.449 351 A N 1.809 124.490 122.820 -0.232 0.000 1.873 351 A HA 0.243 4.562 4.320 -0.003 0.000 0.215 351 A C 2.378 179.938 177.584 -0.039 0.000 1.186 351 A CA 1.366 53.170 52.037 -0.389 0.000 0.616 351 A CB -0.946 17.561 19.000 -0.820 0.000 0.823 351 A HN 0.569 nan 8.150 nan 0.000 0.442 352 L N -0.868 120.376 121.223 0.034 0.000 2.551 352 L HA -0.027 4.311 4.340 -0.003 0.000 0.228 352 L C 2.432 179.358 176.870 0.092 0.000 1.153 352 L CA 0.557 55.479 54.840 0.138 0.000 0.851 352 L CB -0.303 41.814 42.059 0.098 0.000 0.959 352 L HN 0.455 nan 8.230 nan 0.000 0.451 353 A N -1.815 121.035 122.820 0.049 0.000 2.220 353 A HA -0.019 4.300 4.320 -0.003 0.000 0.211 353 A C 0.813 178.423 177.584 0.044 0.000 1.176 353 A CA -0.112 51.947 52.037 0.037 0.000 0.834 353 A CB -0.007 19.001 19.000 0.013 0.000 0.868 353 A HN 0.240 nan 8.150 nan 0.000 0.488 354 D N 0.527 120.964 120.400 0.062 0.000 2.339 354 D HA 0.202 4.841 4.640 -0.003 0.000 0.241 354 D C -1.799 174.566 176.300 0.108 0.000 1.183 354 D CA -1.631 52.411 54.000 0.070 0.000 0.859 354 D CB 1.398 42.231 40.800 0.055 0.000 1.067 354 D HN -0.007 nan 8.370 nan 0.000 0.484 355 P HA -0.167 nan 4.420 nan 0.000 0.216 355 P C 1.022 178.369 177.300 0.077 0.000 1.150 355 P CA 1.312 64.450 63.100 0.063 0.000 0.843 355 P CB 0.392 32.115 31.700 0.039 0.000 0.787 356 Q N -2.074 117.776 119.800 0.082 0.000 2.119 356 Q HA -0.113 4.226 4.340 -0.003 0.000 0.201 356 Q C 1.943 178.032 176.000 0.147 0.000 0.972 356 Q CA 1.141 56.997 55.803 0.089 0.000 0.847 356 Q CB -0.951 27.819 28.738 0.053 0.000 0.903 356 Q HN 0.211 nan 8.270 nan 0.000 0.433 357 F N -0.100 119.863 119.950 0.022 0.000 2.146 357 F HA -0.147 4.378 4.527 -0.003 0.000 0.298 357 F C 1.853 177.755 175.800 0.170 0.000 1.096 357 F CA 0.821 58.857 58.000 0.061 0.000 1.275 357 F CB -0.222 38.767 39.000 -0.020 0.000 1.008 357 F HN -0.160 nan 8.300 nan 0.000 0.480 358 V N 0.329 120.313 119.914 0.117 0.000 2.343 358 V HA -0.295 3.824 4.120 -0.003 0.000 0.247 358 V C 2.695 178.771 176.094 -0.029 0.000 1.051 358 V CA 1.767 64.076 62.300 0.015 0.000 1.036 358 V CB -1.396 30.463 31.823 0.060 0.000 0.654 358 V HN 0.459 nan 8.190 nan 0.000 0.451 359 A N -1.110 121.723 122.820 0.022 0.000 1.933 359 A HA -0.278 4.041 4.320 -0.003 0.000 0.218 359 A C 1.958 179.547 177.584 0.009 0.000 1.175 359 A CA 1.865 53.909 52.037 0.011 0.000 0.628 359 A CB -0.883 18.140 19.000 0.037 0.000 0.814 359 A HN 0.760 nan 8.150 nan 0.000 0.444 360 W N 0.613 121.807 121.300 -0.176 0.000 2.358 360 W HA -0.122 4.537 4.660 -0.003 0.000 0.303 360 W C 1.656 178.015 176.519 -0.267 0.000 1.208 360 W CA 1.708 58.931 57.345 -0.203 0.000 1.274 360 W CB -0.254 29.073 29.460 -0.221 0.000 1.138 360 W HN 0.242 nan 8.180 nan 0.000 0.515 361 L N 0.335 121.387 121.223 -0.286 0.000 2.042 361 L HA -0.117 4.221 4.340 -0.003 0.000 0.210 361 L C 2.521 179.163 176.870 -0.380 0.000 1.076 361 L CA 1.596 56.157 54.840 -0.464 0.000 0.749 361 L CB -1.323 40.539 42.059 -0.329 0.000 0.893 361 L HN 0.248 nan 8.230 nan 0.000 0.432 362 G N -1.862 106.789 108.800 -0.248 0.000 2.985 362 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.209 362 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.209 362 G C 0.237 175.024 174.900 -0.189 0.000 1.165 362 G CA -0.197 44.788 45.100 -0.192 0.000 0.776 362 G HN 0.165 nan 8.290 nan 0.000 0.541 363 D N 0.775 121.035 120.400 -0.234 0.000 2.352 363 D HA 0.112 4.750 4.640 -0.003 0.000 0.245 363 D C 1.272 177.439 176.300 -0.222 0.000 1.224 363 D CA -0.387 53.499 54.000 -0.190 0.000 0.879 363 D CB 1.258 41.963 40.800 -0.158 0.000 1.057 363 D HN 0.158 nan 8.370 nan 0.000 0.491 364 E N 1.928 122.034 120.200 -0.156 0.000 2.333 364 E HA -0.152 4.196 4.350 -0.003 0.000 0.198 364 E C 1.488 178.014 176.600 -0.123 0.000 1.007 364 E CA 1.416 57.730 56.400 -0.143 0.000 0.845 364 E CB 0.046 29.685 29.700 -0.101 0.000 0.766 364 E HN 0.519 nan 8.360 nan 0.000 0.507 365 T N -2.208 112.283 114.554 -0.105 0.000 3.088 365 T HA 0.075 4.424 4.350 -0.003 0.000 0.259 365 T C 0.532 175.189 174.700 -0.072 0.000 1.122 365 T CA -0.110 61.949 62.100 -0.068 0.000 1.095 365 T CB 0.065 68.912 68.868 -0.035 0.000 0.930 365 T HN -0.158 nan 8.240 nan 0.000 0.508 366 K N 2.757 123.066 120.400 -0.152 0.000 2.268 366 K HA 0.348 4.667 4.320 -0.003 0.000 0.276 366 K C -0.432 176.033 176.600 -0.226 0.000 1.080 366 K CA -0.454 55.727 56.287 -0.177 0.000 0.910 366 K CB 1.101 33.348 32.500 -0.421 0.000 1.163 366 K HN 0.138 nan 8.250 nan 0.000 0.465 367 K N 2.601 122.958 120.400 -0.072 0.000 2.322 367 K HA 0.243 4.562 4.320 -0.003 0.000 0.283 367 K C -0.039 176.563 176.600 0.004 0.000 1.042 367 K CA -0.413 55.848 56.287 -0.042 0.000 0.958 367 K CB 0.611 33.122 32.500 0.018 0.000 0.984 367 K HN 0.291 nan 8.250 nan 0.000 0.473 368 K N 0.547 120.932 120.400 -0.024 0.000 2.316 368 K HA 0.421 4.740 4.320 -0.003 0.000 0.251 368 K C -0.718 175.952 176.600 0.116 0.000 0.934 368 K CA -0.471 55.846 56.287 0.051 0.000 0.802 368 K CB 1.983 34.442 32.500 -0.068 0.000 1.171 368 K HN 0.322 nan 8.250 nan 0.000 0.426 369 S N 2.685 118.510 115.700 0.208 0.000 2.449 369 S HA 0.622 5.091 4.470 -0.003 0.000 0.310 369 S C -0.667 174.066 174.600 0.220 0.000 1.096 369 S CA -0.807 57.560 58.200 0.278 0.000 1.095 369 S CB 0.487 63.894 63.200 0.344 0.000 1.007 369 S HN 0.456 nan 8.310 nan 0.000 0.474 370 M N 1.970 121.655 119.600 0.143 0.000 2.779 370 M HA 0.584 5.063 4.480 -0.003 0.000 0.277 370 M C -1.627 174.712 176.300 0.065 0.000 1.284 370 M CA -0.766 54.593 55.300 0.099 0.000 0.801 370 M CB 1.640 34.261 32.600 0.035 0.000 1.712 370 M HN 0.596 nan 8.290 nan 0.000 0.453 371 F N 1.741 121.652 119.950 -0.065 0.000 2.499 371 F HA 0.366 4.892 4.527 -0.001 0.000 0.333 371 F C -0.374 175.375 175.800 -0.085 0.000 1.138 371 F CA -0.174 57.767 58.000 -0.098 0.000 0.945 371 F CB 0.785 39.745 39.000 -0.067 0.000 1.181 371 F HN 0.723 nan 8.300 nan 0.000 0.435 372 D N 3.376 123.482 120.400 -0.489 0.000 2.760 372 D HA -0.214 4.424 4.640 -0.003 0.000 0.244 372 D C 0.991 177.185 176.300 -0.176 0.000 1.123 372 D CA 1.016 54.828 54.000 -0.314 0.000 0.719 372 D CB -0.760 39.942 40.800 -0.162 0.000 1.045 372 D HN 0.620 nan 8.370 nan 0.000 0.426 373 S N 0.441 116.032 115.700 -0.180 0.000 2.419 373 S HA -0.242 4.227 4.470 -0.003 0.000 0.233 373 S C 1.874 176.368 174.600 -0.176 0.000 1.016 373 S CA 1.412 59.526 58.200 -0.144 0.000 0.974 373 S CB -0.013 63.108 63.200 -0.131 0.000 0.786 373 S HN 0.571 nan 8.310 nan 0.000 0.492 374 K N 2.002 122.287 120.400 -0.191 0.000 2.063 374 K HA -0.146 4.173 4.320 -0.003 0.000 0.208 374 K C 2.498 178.849 176.600 -0.416 0.000 1.048 374 K CA 1.374 57.535 56.287 -0.209 0.000 0.928 374 K CB -0.294 32.134 32.500 -0.120 0.000 0.713 374 K HN 0.479 nan 8.250 nan 0.000 0.442 375 R N 0.238 120.418 120.500 -0.533 0.000 2.083 375 R HA -0.160 4.179 4.340 -0.003 0.000 0.237 375 R C 2.119 178.077 176.300 -0.569 0.000 1.137 375 R CA 1.653 57.182 56.100 -0.951 0.000 0.951 375 R CB -0.481 29.553 30.300 -0.443 0.000 0.851 375 R HN 0.291 nan 8.270 nan 0.000 0.434 376 A N 0.865 123.513 122.820 -0.286 0.000 1.873 376 A HA -0.046 4.272 4.320 -0.003 0.000 0.215 376 A C 2.459 179.944 177.584 -0.164 0.000 1.186 376 A CA 1.604 53.544 52.037 -0.162 0.000 0.616 376 A CB -0.939 18.009 19.000 -0.087 0.000 0.823 376 A HN 0.583 nan 8.150 nan 0.000 0.442 377 A N -0.502 122.206 122.820 -0.187 0.000 1.892 377 A HA -0.090 4.228 4.320 -0.003 0.000 0.218 377 A C 2.259 179.734 177.584 -0.181 0.000 1.188 377 A CA 2.118 54.052 52.037 -0.171 0.000 0.631 377 A CB -1.072 17.832 19.000 -0.159 0.000 0.822 377 A HN 0.441 nan 8.150 nan 0.000 0.447 378 V N -0.330 119.468 119.914 -0.193 0.000 2.358 378 V HA -0.199 3.919 4.120 -0.003 0.000 0.246 378 V C 3.052 179.214 176.094 0.115 0.000 1.047 378 V CA 1.840 64.110 62.300 -0.050 0.000 1.035 378 V CB -1.243 30.621 31.823 0.067 0.000 0.658 378 V HN 0.632 nan 8.190 nan 0.000 0.452 379 A N -0.319 122.514 122.820 0.022 0.000 1.940 379 A HA -0.169 4.150 4.320 -0.003 0.000 0.219 379 A C 2.206 179.852 177.584 0.103 0.000 1.176 379 A CA 1.798 53.904 52.037 0.114 0.000 0.631 379 A CB -0.505 18.505 19.000 0.017 0.000 0.814 379 A HN 0.519 nan 8.150 nan 0.000 0.446 380 L N -1.136 120.084 121.223 -0.006 0.000 2.156 380 L HA -0.116 4.223 4.340 -0.003 0.000 0.208 380 L C 2.506 179.309 176.870 -0.111 0.000 1.095 380 L CA 1.214 56.033 54.840 -0.034 0.000 0.770 380 L CB -0.316 41.705 42.059 -0.063 0.000 0.914 380 L HN 0.327 nan 8.230 nan 0.000 0.439 381 K N -0.602 119.628 120.400 -0.283 0.000 2.097 381 K HA -0.204 4.115 4.320 -0.003 0.000 0.206 381 K C 1.872 178.135 176.600 -0.561 0.000 1.049 381 K CA 1.697 57.572 56.287 -0.687 0.000 0.933 381 K CB -0.225 31.405 32.500 -1.449 0.000 0.717 381 K HN 0.275 nan 8.250 nan 0.000 0.442 382 W N 1.247 122.412 121.300 -0.224 0.000 2.525 382 W HA -0.077 4.581 4.660 -0.003 0.000 0.259 382 W C 1.413 177.970 176.519 0.063 0.000 1.253 382 W CA 0.677 58.096 57.345 0.123 0.000 1.262 382 W CB 0.229 29.794 29.460 0.175 0.000 1.122 382 W HN -0.050 nan 8.180 nan 0.000 0.607 383 K N -0.441 120.069 120.400 0.184 0.000 2.372 383 K HA 0.250 4.569 4.320 -0.003 0.000 0.200 383 K C 1.239 177.874 176.600 0.058 0.000 1.022 383 K CA 0.508 56.867 56.287 0.121 0.000 1.125 383 K CB 0.477 33.031 32.500 0.090 0.000 0.855 383 K HN 0.025 nan 8.250 nan 0.000 0.524 384 G N 1.964 110.772 108.800 0.013 0.000 2.160 384 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.251 384 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.251 384 G C -0.069 174.807 174.900 -0.040 0.000 1.008 384 G CA 0.016 45.106 45.100 -0.016 0.000 0.724 384 G HN 0.259 nan 8.290 nan 0.000 0.514 385 I N 0.113 120.646 120.570 -0.063 0.000 2.433 385 I HA 0.394 4.563 4.170 -0.003 0.000 0.292 385 I C 0.236 176.287 176.117 -0.110 0.000 1.001 385 I CA -0.786 60.476 61.300 -0.062 0.000 1.119 385 I CB 1.937 39.923 38.000 -0.024 0.000 1.289 385 I HN 0.180 nan 8.210 nan 0.000 0.438 386 E N 6.099 126.234 120.200 -0.109 0.000 2.200 386 E HA 0.351 4.700 4.350 -0.003 0.000 0.283 386 E C -1.427 175.087 176.600 -0.144 0.000 1.015 386 E CA -0.848 55.473 56.400 -0.131 0.000 0.819 386 E CB 1.480 31.112 29.700 -0.114 0.000 1.081 386 E HN 0.385 nan 8.360 nan 0.000 0.397 387 L N 5.785 126.915 121.223 -0.155 0.000 2.282 387 L HA 0.432 4.770 4.340 -0.003 0.000 0.288 387 L C -1.442 175.321 176.870 -0.178 0.000 1.033 387 L CA -0.152 54.582 54.840 -0.176 0.000 0.807 387 L CB 0.778 42.743 42.059 -0.156 0.000 1.209 387 L HN 0.667 nan 8.230 nan 0.000 0.423 388 C N 2.381 121.551 119.300 -0.216 0.000 3.044 388 C HA 0.816 5.274 4.460 -0.003 0.000 0.315 388 C C 1.102 175.956 174.990 -0.228 0.000 1.320 388 C CA -0.023 58.881 59.018 -0.191 0.000 1.582 388 C CB 1.385 29.023 27.740 -0.170 0.000 2.039 388 C HN 1.105 nan 8.230 nan 0.000 0.466 389 G N 0.396 109.091 108.800 -0.175 0.000 2.148 389 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.254 389 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.254 389 G C -0.071 174.750 174.900 -0.132 0.000 0.981 389 G CA 0.329 45.329 45.100 -0.167 0.000 0.670 389 G HN 0.907 nan 8.290 nan 0.000 0.528 390 V N 2.105 121.949 119.914 -0.116 0.000 2.403 390 V HA 0.337 4.455 4.120 -0.003 0.000 0.265 390 V C 1.619 177.693 176.094 -0.033 0.000 1.034 390 V CA 1.078 63.334 62.300 -0.075 0.000 1.036 390 V CB 0.860 32.630 31.823 -0.088 0.000 1.032 390 V HN 0.793 nan 8.190 nan 0.000 0.478 391 S N 3.904 119.614 115.700 0.018 0.000 2.517 391 S HA 0.250 4.718 4.470 -0.003 0.000 0.214 391 S C -0.062 174.630 174.600 0.153 0.000 0.991 391 S CA -0.104 58.131 58.200 0.058 0.000 0.906 391 S CB 0.102 63.334 63.200 0.055 0.000 0.789 391 S HN 0.573 nan 8.310 nan 0.000 0.513 392 F N 1.711 121.642 119.950 -0.031 0.000 2.605 392 F HA 0.513 5.038 4.527 -0.002 0.000 0.320 392 F C -2.137 173.638 175.800 -0.041 0.000 1.159 392 F CA -0.992 56.991 58.000 -0.029 0.000 0.999 392 F CB 1.689 40.676 39.000 -0.022 0.000 1.258 392 F HN -0.044 nan 8.300 nan 0.000 0.464 393 D N 6.213 126.133 120.400 -0.799 0.000 2.471 393 D HA 0.161 4.799 4.640 -0.003 0.000 0.245 393 D C 0.542 176.250 176.300 -0.987 0.000 1.116 393 D CA -0.308 53.298 54.000 -0.657 0.000 0.853 393 D CB 1.777 42.336 40.800 -0.403 0.000 1.123 393 D HN 0.686 nan 8.370 nan 0.000 0.540 394 L N 5.151 125.885 121.223 -0.814 0.000 2.131 394 L HA -0.081 4.257 4.340 -0.003 0.000 0.210 394 L C 1.871 178.479 176.870 -0.436 0.000 1.092 394 L CA 1.439 55.928 54.840 -0.586 0.000 0.759 394 L CB -0.571 41.440 42.059 -0.080 0.000 0.903 394 L HN 0.545 nan 8.230 nan 0.000 0.435 395 L N -0.992 119.787 121.223 -0.741 0.000 2.017 395 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 395 L C 2.245 178.914 176.870 -0.335 0.000 1.073 395 L CA 1.853 56.191 54.840 -0.837 0.000 0.745 395 L CB -0.561 40.682 42.059 -1.361 0.000 0.894 395 L HN 0.270 nan 8.230 nan 0.000 0.432 396 L N -0.555 120.472 121.223 -0.326 0.000 2.093 396 L HA -0.137 4.202 4.340 -0.003 0.000 0.208 396 L C 2.701 179.562 176.870 -0.015 0.000 1.085 396 L CA 1.037 55.803 54.840 -0.123 0.000 0.755 396 L CB -0.974 40.990 42.059 -0.157 0.000 0.904 396 L HN 0.407 nan 8.230 nan 0.000 0.435 397 A N 0.189 122.933 122.820 -0.127 0.000 1.902 397 A HA -0.156 4.163 4.320 -0.003 0.000 0.217 397 A C 2.542 180.283 177.584 0.262 0.000 1.181 397 A CA 1.720 53.799 52.037 0.071 0.000 0.623 397 A CB -0.645 18.400 19.000 0.075 0.000 0.818 397 A HN 0.389 nan 8.150 nan 0.000 0.443 398 A N -1.514 121.453 122.820 0.244 0.000 1.898 398 A HA -0.095 4.223 4.320 -0.003 0.000 0.216 398 A C 2.144 179.897 177.584 0.280 0.000 1.181 398 A CA 1.666 53.935 52.037 0.387 0.000 0.620 398 A CB -0.826 18.383 19.000 0.349 0.000 0.819 398 A HN 0.736 nan 8.150 nan 0.000 0.442 399 Y N 0.680 121.028 120.300 0.080 0.000 2.181 399 Y HA -0.171 4.378 4.550 -0.003 0.000 0.288 399 Y C 1.920 177.860 175.900 0.067 0.000 1.146 399 Y CA 1.793 59.929 58.100 0.060 0.000 1.164 399 Y CB -0.329 38.136 38.460 0.009 0.000 0.982 399 Y HN 0.216 nan 8.280 nan 0.000 0.515 400 L N -0.664 120.569 121.223 0.017 0.000 2.093 400 L HA -0.234 4.104 4.340 -0.003 0.000 0.208 400 L C 2.477 179.316 176.870 -0.050 0.000 1.085 400 L CA 1.138 55.926 54.840 -0.086 0.000 0.755 400 L CB -0.653 41.419 42.059 0.023 0.000 0.904 400 L HN 0.293 nan 8.230 nan 0.000 0.435 401 L N -0.762 120.490 121.223 0.049 0.000 2.046 401 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 401 L C 0.334 177.266 176.870 0.105 0.000 1.077 401 L CA 1.034 55.911 54.840 0.062 0.000 0.747 401 L CB -0.093 42.012 42.059 0.076 0.000 0.896 401 L HN 0.280 nan 8.230 nan 0.000 0.432 402 D N -2.020 118.431 120.400 0.085 0.000 2.362 402 D HA 0.104 4.743 4.640 -0.003 0.000 0.232 402 D C -2.026 174.316 176.300 0.069 0.000 1.329 402 D CA -1.163 52.910 54.000 0.121 0.000 0.944 402 D CB 1.089 41.951 40.800 0.103 0.000 1.471 402 D HN -0.235 nan 8.370 nan 0.000 0.533 403 P HA -0.104 nan 4.420 nan 0.000 0.219 403 P C 1.148 178.518 177.300 0.118 0.000 1.146 403 P CA 0.812 63.907 63.100 -0.009 0.000 0.808 403 P CB 0.247 31.836 31.700 -0.184 0.000 0.779 404 A N -0.464 122.412 122.820 0.094 0.000 2.066 404 A HA -0.149 4.170 4.320 -0.003 0.000 0.218 404 A C 2.278 179.919 177.584 0.095 0.000 1.157 404 A CA 1.033 53.124 52.037 0.091 0.000 0.670 404 A CB -0.945 18.102 19.000 0.078 0.000 0.804 404 A HN 0.022 nan 8.150 nan 0.000 0.453 405 Q N -0.761 119.102 119.800 0.105 0.000 2.226 405 Q HA -0.035 4.304 4.340 -0.003 0.000 0.204 405 Q C 1.454 177.528 176.000 0.123 0.000 0.975 405 Q CA 0.947 56.813 55.803 0.105 0.000 0.866 405 Q CB -0.798 28.013 28.738 0.121 0.000 0.915 405 Q HN 1.002 nan 8.270 nan 0.000 0.440 406 G N 0.006 108.895 108.800 0.148 0.000 2.221 406 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.265 406 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.265 406 G C -0.001 174.995 174.900 0.160 0.000 1.041 406 G CA 0.326 45.514 45.100 0.147 0.000 0.807 406 G HN 0.223 nan 8.290 nan 0.000 0.502 407 V N 1.403 121.433 119.914 0.194 0.000 2.475 407 V HA 0.282 4.401 4.120 -0.003 0.000 0.292 407 V C 1.097 177.348 176.094 0.262 0.000 1.003 407 V CA 1.378 63.816 62.300 0.230 0.000 1.120 407 V CB 0.952 32.941 31.823 0.277 0.000 0.937 407 V HN 0.658 nan 8.190 nan 0.000 0.476 408 D N 1.952 122.512 120.400 0.266 0.000 2.556 408 D HA 0.168 4.807 4.640 -0.003 0.000 0.237 408 D C -0.209 176.285 176.300 0.324 0.000 1.296 408 D CA -0.230 53.951 54.000 0.301 0.000 0.807 408 D CB 0.424 41.334 40.800 0.183 0.000 1.084 408 D HN 0.629 nan 8.370 nan 0.000 0.510 409 D N -1.613 118.886 120.400 0.165 0.000 2.622 409 D HA 0.081 4.719 4.640 -0.003 0.000 0.255 409 D C 0.825 176.696 176.300 -0.715 0.000 1.246 409 D CA -0.830 52.994 54.000 -0.293 0.000 0.795 409 D CB 1.317 42.076 40.800 -0.069 0.000 1.369 409 D HN -0.232 nan 8.370 nan 0.000 0.425 410 V N 0.806 120.092 119.914 -1.048 0.000 2.392 410 V HA -0.284 3.834 4.120 -0.003 0.000 0.249 410 V C 2.628 178.580 176.094 -0.236 0.000 1.059 410 V CA 2.687 64.547 62.300 -0.733 0.000 1.051 410 V CB -0.992 30.521 31.823 -0.516 0.000 0.658 410 V HN 0.740 nan 8.190 nan 0.000 0.455 411 R N 2.147 122.575 120.500 -0.121 0.000 2.083 411 R HA -0.131 4.208 4.340 -0.003 0.000 0.237 411 R C 2.078 178.411 176.300 0.057 0.000 1.137 411 R CA 2.341 58.451 56.100 0.017 0.000 0.951 411 R CB -1.260 29.063 30.300 0.040 0.000 0.851 411 R HN 0.339 nan 8.270 nan 0.000 0.434 412 A N 0.716 123.564 122.820 0.046 0.000 1.902 412 A HA 0.046 4.364 4.320 -0.003 0.000 0.217 412 A C 2.531 180.210 177.584 0.158 0.000 1.181 412 A CA 1.847 53.946 52.037 0.102 0.000 0.623 412 A CB -1.116 17.953 19.000 0.115 0.000 0.818 412 A HN 0.609 nan 8.150 nan 0.000 0.443 413 A N -0.191 122.729 122.820 0.167 0.000 1.898 413 A HA 0.204 4.522 4.320 -0.003 0.000 0.216 413 A C 2.505 180.287 177.584 0.329 0.000 1.181 413 A CA 1.964 54.164 52.037 0.271 0.000 0.620 413 A CB -1.017 18.105 19.000 0.203 0.000 0.819 413 A HN 1.056 nan 8.150 nan 0.000 0.442 414 A N -0.370 122.566 122.820 0.193 0.000 1.933 414 A HA -0.177 4.142 4.320 -0.003 0.000 0.218 414 A C 2.107 179.858 177.584 0.279 0.000 1.175 414 A CA 1.969 54.146 52.037 0.233 0.000 0.628 414 A CB -0.450 18.670 19.000 0.201 0.000 0.814 414 A HN 0.524 nan 8.150 nan 0.000 0.444 415 K N -0.920 119.607 120.400 0.212 0.000 2.152 415 K HA -0.087 4.231 4.320 -0.003 0.000 0.206 415 K C 1.955 178.640 176.600 0.142 0.000 1.048 415 K CA 1.543 57.926 56.287 0.160 0.000 0.933 415 K CB -0.255 32.315 32.500 0.117 0.000 0.721 415 K HN 0.537 nan 8.250 nan 0.000 0.447 416 M N 0.328 120.029 119.600 0.168 0.000 2.260 416 M HA -0.178 4.301 4.480 -0.003 0.000 0.261 416 M C 0.771 177.098 176.300 0.045 0.000 1.066 416 M CA 1.509 56.869 55.300 0.100 0.000 1.082 416 M CB 0.154 32.832 32.600 0.130 0.000 1.388 416 M HN -0.084 nan 8.290 nan 0.000 0.419 417 K N 0.522 120.990 120.400 0.113 0.000 2.726 417 K HA 0.135 4.454 4.320 -0.003 0.000 0.209 417 K C -0.241 176.435 176.600 0.126 0.000 1.082 417 K CA -0.021 56.311 56.287 0.076 0.000 1.081 417 K CB 0.851 33.399 32.500 0.081 0.000 0.830 417 K HN 0.204 nan 8.250 nan 0.000 0.470 418 Q N -0.736 119.132 119.800 0.113 0.000 2.461 418 Q HA -0.264 4.074 4.340 -0.003 0.000 0.273 418 Q C -0.734 175.345 176.000 0.132 0.000 1.163 418 Q CA 1.105 56.965 55.803 0.096 0.000 0.929 418 Q CB -2.916 25.854 28.738 0.053 0.000 1.334 418 Q HN 0.495 nan 8.270 nan 0.000 0.499 419 Y N 0.329 120.668 120.300 0.065 0.000 2.342 419 Y HA 0.364 4.915 4.550 0.002 0.000 0.338 419 Y C 0.637 176.571 175.900 0.058 0.000 0.965 419 Y CA -0.590 57.550 58.100 0.067 0.000 1.159 419 Y CB 0.952 39.468 38.460 0.094 0.000 1.157 419 Y HN 0.052 nan 8.280 nan 0.000 0.486 420 E N 3.681 123.805 120.200 -0.128 0.000 2.812 420 E HA 0.260 4.608 4.350 -0.003 0.000 0.211 420 E C 0.324 176.867 176.600 -0.095 0.000 0.986 420 E CA -0.075 56.309 56.400 -0.026 0.000 1.119 420 E CB 0.794 30.485 29.700 -0.016 0.000 1.046 420 E HN 0.649 nan 8.360 nan 0.000 0.474 421 A N 1.304 123.942 122.820 -0.303 0.000 2.543 421 A HA 0.280 4.598 4.320 -0.003 0.000 0.258 421 A C 0.076 177.706 177.584 0.076 0.000 1.391 421 A CA 0.059 51.990 52.037 -0.178 0.000 1.066 421 A CB 0.063 18.847 19.000 -0.360 0.000 0.972 421 A HN 0.115 nan 8.150 nan 0.000 0.560 422 V N -0.532 119.458 119.914 0.128 0.000 2.969 422 V HA 0.448 4.566 4.120 -0.003 0.000 0.304 422 V C -0.929 175.234 176.094 0.115 0.000 1.192 422 V CA -1.026 61.364 62.300 0.150 0.000 0.962 422 V CB 2.008 33.943 31.823 0.187 0.000 1.045 422 V HN 0.615 nan 8.190 nan 0.000 0.428 423 R N 5.115 125.693 120.500 0.130 0.000 2.500 423 R HA 0.526 4.864 4.340 -0.003 0.000 0.275 423 R C -2.540 173.810 176.300 0.083 0.000 1.051 423 R CA -1.645 54.491 56.100 0.060 0.000 1.088 423 R CB 1.079 31.351 30.300 -0.047 0.000 1.063 423 R HN 0.502 nan 8.270 nan 0.000 0.511 424 P HA 0.014 nan 4.420 nan 0.000 0.271 424 P C -0.276 177.014 177.300 -0.018 0.000 1.218 424 P CA -0.158 62.956 63.100 0.024 0.000 0.780 424 P CB 0.624 32.331 31.700 0.012 0.000 0.901 425 D N 1.026 121.464 120.400 0.063 0.000 2.144 425 D HA -0.180 4.459 4.640 -0.003 0.000 0.199 425 D C 1.556 177.871 176.300 0.026 0.000 0.984 425 D CA 1.352 55.411 54.000 0.099 0.000 0.834 425 D CB -0.190 40.799 40.800 0.315 0.000 0.955 425 D HN 0.594 nan 8.370 nan 0.000 0.465 426 E N 0.301 120.532 120.200 0.052 0.000 2.204 426 E HA -0.149 4.199 4.350 -0.003 0.000 0.195 426 E C 1.908 178.487 176.600 -0.035 0.000 0.990 426 E CA 0.819 57.246 56.400 0.044 0.000 0.821 426 E CB 0.079 29.806 29.700 0.046 0.000 0.750 426 E HN 0.174 nan 8.360 nan 0.000 0.477 427 A N 0.596 123.361 122.820 -0.092 0.000 1.902 427 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 427 A C 2.316 179.773 177.584 -0.212 0.000 1.181 427 A CA 1.592 53.553 52.037 -0.125 0.000 0.623 427 A CB -0.571 18.356 19.000 -0.120 0.000 0.818 427 A HN 0.320 nan 8.150 nan 0.000 0.443 428 V N -2.762 116.909 119.914 -0.404 0.000 2.992 428 V HA 0.023 4.141 4.120 -0.003 0.000 0.250 428 V C 1.895 177.685 176.094 -0.506 0.000 1.090 428 V CA 1.241 63.204 62.300 -0.561 0.000 1.101 428 V CB -0.656 30.596 31.823 -0.951 0.000 0.743 428 V HN 0.507 nan 8.190 nan 0.000 0.468 429 Y N 1.853 122.093 120.300 -0.100 0.000 2.509 429 Y HA 0.650 5.199 4.550 -0.001 0.000 0.270 429 Y C 1.620 177.504 175.900 -0.027 0.000 1.103 429 Y CA 0.106 58.180 58.100 -0.044 0.000 1.278 429 Y CB -0.240 38.211 38.460 -0.015 0.000 1.087 429 Y HN 0.525 nan 8.280 nan 0.000 0.542 430 G N 0.881 109.727 108.800 0.077 0.000 2.760 430 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.246 430 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.246 430 G C -0.746 174.196 174.900 0.070 0.000 1.359 430 G CA -0.592 44.539 45.100 0.051 0.000 0.861 430 G HN 0.157 nan 8.290 nan 0.000 0.541 431 K N -0.020 120.408 120.400 0.047 0.000 2.443 431 K HA 0.593 4.911 4.320 -0.003 0.000 0.252 431 K C 0.901 177.520 176.600 0.032 0.000 0.933 431 K CA 0.536 56.848 56.287 0.043 0.000 0.792 431 K CB 1.453 33.975 32.500 0.036 0.000 1.185 431 K HN 2.440 nan 8.250 nan 0.000 0.425 432 G N 2.070 110.887 108.800 0.028 0.000 2.561 432 G HA2 -0.426 3.532 3.960 -0.003 0.000 0.289 432 G HA3 -0.426 3.532 3.960 -0.003 0.000 0.289 432 G C 0.894 175.805 174.900 0.018 0.000 1.169 432 G CA 0.373 45.485 45.100 0.019 0.000 0.980 432 G HN 0.777 nan 8.290 nan 0.000 0.550 433 A N 0.155 122.984 122.820 0.014 0.000 2.032 433 A HA -0.025 4.293 4.320 -0.003 0.000 0.221 433 A C 2.112 179.706 177.584 0.016 0.000 1.165 433 A CA 2.701 54.745 52.037 0.012 0.000 0.645 433 A CB -0.550 18.456 19.000 0.010 0.000 0.807 433 A HN 1.025 nan 8.150 nan 0.000 0.453 434 K N -0.661 119.751 120.400 0.020 0.000 2.404 434 K HA 0.126 4.445 4.320 -0.003 0.000 0.194 434 K C 0.909 177.531 176.600 0.037 0.000 1.023 434 K CA -0.166 56.135 56.287 0.023 0.000 1.094 434 K CB 0.051 32.562 32.500 0.019 0.000 0.841 434 K HN 0.379 nan 8.250 nan 0.000 0.523 435 R N 1.792 122.317 120.500 0.041 0.000 2.537 435 R HA 0.274 4.613 4.340 -0.003 0.000 0.280 435 R C -0.915 175.421 176.300 0.060 0.000 1.058 435 R CA 0.395 56.532 56.100 0.061 0.000 1.057 435 R CB 0.412 30.738 30.300 0.044 0.000 0.973 435 R HN 0.246 nan 8.270 nan 0.000 0.438 436 A N 3.006 125.887 122.820 0.102 0.000 2.571 436 A HA 0.278 4.597 4.320 -0.003 0.000 0.296 436 A C -1.478 176.217 177.584 0.185 0.000 1.005 436 A CA -0.838 51.255 52.037 0.094 0.000 0.682 436 A CB 0.991 20.030 19.000 0.065 0.000 1.292 436 A HN 0.457 nan 8.150 nan 0.000 0.420 437 V N 3.554 123.556 119.914 0.147 0.000 2.555 437 V HA 0.416 4.535 4.120 -0.003 0.000 0.286 437 V C -1.386 174.805 176.094 0.163 0.000 1.044 437 V CA -0.530 61.905 62.300 0.226 0.000 1.026 437 V CB 0.572 32.476 31.823 0.134 0.000 0.981 437 V HN 0.859 nan 8.190 nan 0.000 0.480 438 P HA 0.258 nan 4.420 nan 0.000 0.277 438 P C -0.466 176.863 177.300 0.048 0.000 1.271 438 P CA -0.642 62.491 63.100 0.055 0.000 0.795 438 P CB 0.622 32.313 31.700 -0.015 0.000 1.101 439 D N -0.097 120.314 120.400 0.018 0.000 2.378 439 D HA -0.045 4.594 4.640 -0.003 0.000 0.238 439 D C 1.367 177.664 176.300 -0.006 0.000 1.180 439 D CA 0.071 54.078 54.000 0.012 0.000 0.895 439 D CB 0.601 41.402 40.800 0.002 0.000 1.192 439 D HN 0.500 nan 8.370 nan 0.000 0.438 440 E N 1.038 121.231 120.200 -0.010 0.000 2.108 440 E HA -0.215 4.134 4.350 -0.003 0.000 0.203 440 E C -0.935 175.577 176.600 -0.145 0.000 1.022 440 E CA 1.474 57.832 56.400 -0.071 0.000 0.823 440 E CB -0.381 29.297 29.700 -0.035 0.000 0.744 440 E HN 0.286 nan 8.360 nan 0.000 0.456 441 P HA -0.161 nan 4.420 nan 0.000 0.215 441 P C 1.459 178.730 177.300 -0.048 0.000 1.153 441 P CA 1.166 64.235 63.100 -0.052 0.000 0.853 441 P CB 0.027 31.710 31.700 -0.029 0.000 0.788 442 V N -0.347 119.535 119.914 -0.052 0.000 2.379 442 V HA -0.166 3.953 4.120 -0.003 0.000 0.245 442 V C 2.467 178.522 176.094 -0.064 0.000 1.044 442 V CA 1.244 63.512 62.300 -0.054 0.000 1.036 442 V CB -1.152 30.635 31.823 -0.061 0.000 0.664 442 V HN 0.091 nan 8.190 nan 0.000 0.453 443 L N 0.341 121.528 121.223 -0.060 0.000 1.989 443 L HA -0.207 4.131 4.340 -0.003 0.000 0.211 443 L C 2.626 179.434 176.870 -0.104 0.000 1.071 443 L CA 2.278 57.118 54.840 -0.000 0.000 0.749 443 L CB -0.661 41.434 42.059 0.060 0.000 0.890 443 L HN 0.379 nan 8.230 nan 0.000 0.431 444 A N -0.313 122.247 122.820 -0.433 0.000 1.940 444 A HA -0.305 4.013 4.320 -0.003 0.000 0.219 444 A C 2.119 179.347 177.584 -0.593 0.000 1.176 444 A CA 2.015 53.537 52.037 -0.858 0.000 0.631 444 A CB -0.562 17.689 19.000 -1.248 0.000 0.814 444 A HN 0.651 nan 8.150 nan 0.000 0.446 445 E N -1.278 118.742 120.200 -0.301 0.000 2.107 445 E HA -0.244 4.104 4.350 -0.003 0.000 0.191 445 E C 1.877 178.395 176.600 -0.137 0.000 0.982 445 E CA 1.299 57.565 56.400 -0.223 0.000 0.809 445 E CB -0.288 29.442 29.700 0.050 0.000 0.756 445 E HN 0.753 nan 8.360 nan 0.000 0.459 446 H N 0.546 119.522 119.070 -0.157 0.000 2.321 446 H HA -0.044 4.509 4.556 -0.004 0.000 0.300 446 H C 1.873 177.159 175.328 -0.070 0.000 1.087 446 H CA 1.960 57.943 56.048 -0.109 0.000 1.319 446 H CB -0.205 29.477 29.762 -0.134 0.000 1.379 446 H HN 0.185 nan 8.280 nan 0.000 0.501 447 L N -0.645 120.495 121.223 -0.139 0.000 2.093 447 L HA -0.124 4.215 4.340 -0.003 0.000 0.208 447 L C 2.514 179.297 176.870 -0.144 0.000 1.085 447 L CA 1.020 55.784 54.840 -0.126 0.000 0.755 447 L CB -0.491 41.628 42.059 0.100 0.000 0.904 447 L HN 0.208 nan 8.230 nan 0.000 0.435 448 V N -0.068 119.712 119.914 -0.223 0.000 2.427 448 V HA -0.234 3.884 4.120 -0.003 0.000 0.248 448 V C 2.630 178.643 176.094 -0.136 0.000 1.051 448 V CA 1.582 63.735 62.300 -0.245 0.000 1.048 448 V CB -0.572 30.908 31.823 -0.572 0.000 0.666 448 V HN 0.407 nan 8.190 nan 0.000 0.456 449 R N -0.137 120.292 120.500 -0.118 0.000 2.092 449 R HA -0.108 4.231 4.340 -0.003 0.000 0.231 449 R C 2.414 178.699 176.300 -0.026 0.000 1.119 449 R CA 1.142 57.231 56.100 -0.018 0.000 0.970 449 R CB -0.225 30.090 30.300 0.025 0.000 0.864 449 R HN 0.498 nan 8.270 nan 0.000 0.440 450 K N 0.242 120.560 120.400 -0.136 0.000 2.025 450 K HA -0.055 4.263 4.320 -0.003 0.000 0.207 450 K C 2.142 178.705 176.600 -0.061 0.000 1.049 450 K CA 1.314 57.513 56.287 -0.147 0.000 0.933 450 K CB -0.124 32.215 32.500 -0.270 0.000 0.714 450 K HN 0.113 nan 8.250 nan 0.000 0.438 451 A N 1.575 124.373 122.820 -0.037 0.000 1.972 451 A HA -0.086 4.232 4.320 -0.003 0.000 0.219 451 A C 2.350 179.970 177.584 0.060 0.000 1.169 451 A CA 1.763 53.817 52.037 0.027 0.000 0.635 451 A CB -0.498 18.511 19.000 0.015 0.000 0.810 451 A HN 0.335 nan 8.150 nan 0.000 0.446 452 A N -0.116 122.726 122.820 0.037 0.000 1.898 452 A HA 0.224 4.542 4.320 -0.003 0.000 0.216 452 A C 2.497 180.137 177.584 0.092 0.000 1.181 452 A CA 1.844 53.941 52.037 0.100 0.000 0.620 452 A CB -0.980 18.087 19.000 0.112 0.000 0.819 452 A HN 0.992 nan 8.150 nan 0.000 0.442 453 A N 0.135 122.931 122.820 -0.039 0.000 1.883 453 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 453 A C 2.106 179.559 177.584 -0.218 0.000 1.186 453 A CA 1.645 53.450 52.037 -0.386 0.000 0.624 453 A CB -0.672 18.135 19.000 -0.323 0.000 0.822 453 A HN 0.489 nan 8.150 nan 0.000 0.444 454 I N -1.806 118.746 120.570 -0.031 0.000 2.226 454 I HA -0.289 3.880 4.170 -0.003 0.000 0.245 454 I C 2.506 178.702 176.117 0.131 0.000 1.100 454 I CA 1.424 62.769 61.300 0.075 0.000 1.374 454 I CB -0.319 37.776 38.000 0.159 0.000 1.057 454 I HN 0.706 nan 8.210 nan 0.000 0.413 455 W N 2.002 123.278 121.300 -0.040 0.000 2.358 455 W HA -0.201 4.454 4.660 -0.007 0.000 0.303 455 W C 2.264 178.745 176.519 -0.063 0.000 1.208 455 W CA 1.413 58.739 57.345 -0.031 0.000 1.274 455 W CB 0.045 29.505 29.460 0.000 0.000 1.138 455 W HN 0.135 nan 8.180 nan 0.000 0.515 456 E N 0.605 120.838 120.200 0.056 0.000 2.072 456 E HA -0.134 4.215 4.350 -0.003 0.000 0.190 456 E C 2.237 178.775 176.600 -0.104 0.000 0.982 456 E CA 1.137 57.507 56.400 -0.051 0.000 0.803 456 E CB -0.779 28.924 29.700 0.005 0.000 0.755 456 E HN 0.417 nan 8.360 nan 0.000 0.453 457 L N 0.832 121.988 121.223 -0.111 0.000 2.418 457 L HA -0.030 4.309 4.340 -0.003 0.000 0.218 457 L C 2.465 179.335 176.870 -0.000 0.000 1.125 457 L CA 0.397 55.246 54.840 0.016 0.000 0.835 457 L CB -0.220 41.849 42.059 0.017 0.000 0.953 457 L HN 0.126 nan 8.230 nan 0.000 0.454 458 E N 0.884 120.916 120.200 -0.281 0.000 2.049 458 E HA -0.308 4.040 4.350 -0.003 0.000 0.198 458 E C 2.394 178.678 176.600 -0.527 0.000 1.007 458 E CA 1.447 57.366 56.400 -0.802 0.000 0.809 458 E CB -0.001 29.155 29.700 -0.906 0.000 0.749 458 E HN 0.278 nan 8.360 nan 0.000 0.450 459 R N 0.095 120.403 120.500 -0.319 0.000 2.070 459 R HA -0.090 4.249 4.340 -0.003 0.000 0.233 459 R C -0.650 175.598 176.300 -0.086 0.000 1.137 459 R CA 1.826 57.804 56.100 -0.203 0.000 0.945 459 R CB -1.229 28.964 30.300 -0.178 0.000 0.845 459 R HN 0.306 nan 8.270 nan 0.000 0.430 460 P HA -0.141 nan 4.420 nan 0.000 0.216 460 P C 1.255 178.553 177.300 -0.002 0.000 1.150 460 P CA 1.308 64.402 63.100 -0.010 0.000 0.837 460 P CB -0.291 31.413 31.700 0.007 0.000 0.786 461 F N -0.346 119.593 119.950 -0.019 0.000 2.146 461 F HA -0.069 4.455 4.527 -0.005 0.000 0.298 461 F C 2.586 178.433 175.800 0.077 0.000 1.096 461 F CA 1.164 59.214 58.000 0.083 0.000 1.275 461 F CB -1.234 37.924 39.000 0.264 0.000 1.008 461 F HN -0.247 nan 8.300 nan 0.000 0.480 462 L N -0.507 120.821 121.223 0.176 0.000 2.083 462 L HA -0.222 4.116 4.340 -0.003 0.000 0.209 462 L C 2.013 178.908 176.870 0.042 0.000 1.083 462 L CA 1.171 56.074 54.840 0.105 0.000 0.752 462 L CB -0.624 41.424 42.059 -0.018 0.000 0.899 462 L HN 0.061 nan 8.230 nan 0.000 0.433 463 D N -0.250 120.150 120.400 0.000 0.000 2.117 463 D HA -0.216 4.423 4.640 -0.003 0.000 0.197 463 D C 2.049 178.335 176.300 -0.023 0.000 0.987 463 D CA 1.105 55.093 54.000 -0.021 0.000 0.829 463 D CB 0.032 40.810 40.800 -0.038 0.000 0.961 463 D HN 0.339 nan 8.370 nan 0.000 0.460 464 E N 0.084 120.262 120.200 -0.037 0.000 2.106 464 E HA -0.094 4.255 4.350 -0.003 0.000 0.192 464 E C 2.268 178.854 176.600 -0.024 0.000 0.984 464 E CA 0.286 56.653 56.400 -0.055 0.000 0.806 464 E CB -0.002 29.627 29.700 -0.120 0.000 0.750 464 E HN 0.205 nan 8.360 nan 0.000 0.458 465 L N 0.407 121.642 121.223 0.021 0.000 2.046 465 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 465 L C 2.885 179.762 176.870 0.012 0.000 1.077 465 L CA 1.186 56.049 54.840 0.039 0.000 0.747 465 L CB -0.346 41.775 42.059 0.104 0.000 0.896 465 L HN 0.104 nan 8.230 nan 0.000 0.432 466 R N 0.075 120.580 120.500 0.009 0.000 2.075 466 R HA -0.133 4.205 4.340 -0.003 0.000 0.232 466 R C 2.477 178.761 176.300 -0.027 0.000 1.126 466 R CA 1.223 57.318 56.100 -0.007 0.000 0.963 466 R CB -0.030 30.267 30.300 -0.006 0.000 0.858 466 R HN 0.278 nan 8.270 nan 0.000 0.435 467 R N -0.033 120.450 120.500 -0.029 0.000 2.096 467 R HA -0.064 4.274 4.340 -0.003 0.000 0.235 467 R C 1.486 177.758 176.300 -0.047 0.000 1.127 467 R CA 1.358 57.437 56.100 -0.034 0.000 0.968 467 R CB -0.246 30.035 30.300 -0.032 0.000 0.861 467 R HN 0.232 nan 8.270 nan 0.000 0.440 468 N N 0.794 119.461 118.700 -0.055 0.000 2.521 468 N HA -0.056 4.683 4.740 -0.003 0.000 0.188 468 N C -0.452 174.998 175.510 -0.100 0.000 1.146 468 N CA 0.439 53.440 53.050 -0.081 0.000 0.893 468 N CB 0.163 38.598 38.487 -0.086 0.000 0.975 468 N HN 0.186 nan 8.380 nan 0.000 0.451 469 E N -0.728 119.412 120.200 -0.101 0.000 2.513 469 E HA -0.264 4.084 4.350 -0.003 0.000 0.257 469 E C -0.233 176.312 176.600 -0.093 0.000 1.098 469 E CA 0.286 56.587 56.400 -0.166 0.000 0.752 469 E CB -1.488 27.985 29.700 -0.380 0.000 1.324 469 E HN 0.543 nan 8.360 nan 0.000 0.403 470 Q N -0.555 119.239 119.800 -0.011 0.000 2.171 470 Q HA -0.012 4.326 4.340 -0.003 0.000 0.218 470 Q C 1.391 177.425 176.000 0.058 0.000 0.822 470 Q CA 0.254 56.085 55.803 0.047 0.000 0.987 470 Q CB 0.498 29.255 28.738 0.031 0.000 1.144 470 Q HN 0.354 nan 8.270 nan 0.000 0.494 471 D N 1.080 121.507 120.400 0.045 0.000 2.097 471 D HA -0.217 4.421 4.640 -0.003 0.000 0.195 471 D C 1.575 177.911 176.300 0.059 0.000 0.989 471 D CA 1.030 55.063 54.000 0.056 0.000 0.827 471 D CB -0.144 40.679 40.800 0.038 0.000 0.966 471 D HN 0.136 nan 8.370 nan 0.000 0.456 472 R N 0.038 120.573 120.500 0.058 0.000 2.115 472 R HA 0.083 4.422 4.340 -0.003 0.000 0.230 472 R C 2.661 178.994 176.300 0.055 0.000 1.111 472 R CA 0.140 56.273 56.100 0.055 0.000 0.976 472 R CB -0.339 29.999 30.300 0.063 0.000 0.870 472 R HN 0.246 nan 8.270 nan 0.000 0.445 473 L N 0.893 122.158 121.223 0.070 0.000 2.042 473 L HA -0.221 4.118 4.340 -0.003 0.000 0.210 473 L C 2.265 179.162 176.870 0.044 0.000 1.076 473 L CA 1.263 56.136 54.840 0.055 0.000 0.749 473 L CB -0.156 41.943 42.059 0.066 0.000 0.893 473 L HN 0.218 nan 8.230 nan 0.000 0.432 474 L N -1.151 120.103 121.223 0.051 0.000 2.049 474 L HA -0.109 4.230 4.340 -0.003 0.000 0.203 474 L C 2.201 179.086 176.870 0.025 0.000 1.074 474 L CA 1.511 56.375 54.840 0.039 0.000 0.749 474 L CB -0.298 41.799 42.059 0.062 0.000 0.907 474 L HN -0.070 nan 8.230 nan 0.000 0.439 475 V N -0.283 119.654 119.914 0.039 0.000 2.548 475 V HA -0.148 3.970 4.120 -0.003 0.000 0.249 475 V C 2.140 178.242 176.094 0.014 0.000 1.055 475 V CA 1.885 64.203 62.300 0.030 0.000 1.065 475 V CB -0.553 31.296 31.823 0.043 0.000 0.681 475 V HN 0.510 nan 8.190 nan 0.000 0.462 476 E N -1.080 119.130 120.200 0.016 0.000 2.460 476 E HA 0.120 4.469 4.350 -0.003 0.000 0.200 476 E C 1.559 178.160 176.600 0.001 0.000 1.011 476 E CA 0.168 56.572 56.400 0.007 0.000 0.912 476 E CB 0.655 30.361 29.700 0.011 0.000 0.953 476 E HN 0.431 nan 8.360 nan 0.000 0.494 477 L N 0.294 121.520 121.223 0.005 0.000 2.919 477 L HA 0.110 4.448 4.340 -0.003 0.000 0.169 477 L C 1.839 178.708 176.870 -0.002 0.000 1.228 477 L CA 0.541 55.381 54.840 0.000 0.000 0.862 477 L CB 0.270 42.331 42.059 0.005 0.000 1.313 477 L HN -0.212 nan 8.230 nan 0.000 0.526 478 E N 0.069 120.273 120.200 0.007 0.000 2.077 478 E HA -0.245 4.103 4.350 -0.003 0.000 0.193 478 E C 2.012 178.595 176.600 -0.029 0.000 0.989 478 E CA 1.493 57.893 56.400 0.000 0.000 0.800 478 E CB -0.227 29.489 29.700 0.026 0.000 0.746 478 E HN 0.609 nan 8.360 nan 0.000 0.452 479 Q N -0.127 119.651 119.800 -0.037 0.000 2.046 479 Q HA -0.100 4.239 4.340 -0.003 0.000 0.200 479 Q C -0.552 175.419 176.000 -0.048 0.000 0.975 479 Q CA 1.475 57.243 55.803 -0.057 0.000 0.836 479 Q CB -0.840 27.865 28.738 -0.056 0.000 0.896 479 Q HN 0.239 nan 8.270 nan 0.000 0.428 480 P HA -0.160 nan 4.420 nan 0.000 0.217 480 P C 1.265 178.544 177.300 -0.035 0.000 1.150 480 P CA 0.857 63.937 63.100 -0.034 0.000 0.832 480 P CB -0.016 31.668 31.700 -0.026 0.000 0.787 481 L N -0.444 120.759 121.223 -0.032 0.000 2.083 481 L HA -0.120 4.218 4.340 -0.003 0.000 0.209 481 L C 2.424 179.273 176.870 -0.036 0.000 1.083 481 L CA 1.896 56.715 54.840 -0.035 0.000 0.752 481 L CB -1.471 40.569 42.059 -0.032 0.000 0.899 481 L HN -0.086 nan 8.230 nan 0.000 0.433 482 S N -1.373 114.302 115.700 -0.041 0.000 2.370 482 S HA -0.210 4.258 4.470 -0.003 0.000 0.226 482 S C 2.090 176.671 174.600 -0.032 0.000 1.033 482 S CA 1.768 59.942 58.200 -0.043 0.000 1.011 482 S CB -0.378 62.777 63.200 -0.074 0.000 0.852 482 S HN 0.673 nan 8.310 nan 0.000 0.457 483 S N 0.997 116.672 115.700 -0.041 0.000 2.383 483 S HA 0.087 4.556 4.470 -0.003 0.000 0.227 483 S C 1.723 176.314 174.600 -0.015 0.000 1.026 483 S CA 1.237 59.414 58.200 -0.039 0.000 0.981 483 S CB -0.364 62.807 63.200 -0.050 0.000 0.818 483 S HN 0.541 nan 8.310 nan 0.000 0.472 484 I N 1.333 121.895 120.570 -0.014 0.000 2.252 484 I HA -0.145 4.023 4.170 -0.003 0.000 0.245 484 I C 1.968 178.098 176.117 0.022 0.000 1.102 484 I CA 0.999 62.296 61.300 -0.005 0.000 1.385 484 I CB -0.334 37.652 38.000 -0.023 0.000 1.064 484 I HN 0.223 nan 8.210 nan 0.000 0.414 485 L N 0.479 121.717 121.223 0.024 0.000 2.083 485 L HA -0.188 4.150 4.340 -0.003 0.000 0.209 485 L C 2.856 179.849 176.870 0.205 0.000 1.083 485 L CA 1.240 56.139 54.840 0.099 0.000 0.752 485 L CB -0.764 41.355 42.059 0.100 0.000 0.899 485 L HN 0.237 nan 8.230 nan 0.000 0.433 486 A N -0.022 122.878 122.820 0.134 0.000 1.902 486 A HA -0.230 4.089 4.320 -0.003 0.000 0.217 486 A C 2.182 179.879 177.584 0.189 0.000 1.181 486 A CA 1.716 53.843 52.037 0.150 0.000 0.623 486 A CB -0.418 18.597 19.000 0.024 0.000 0.818 486 A HN 0.446 nan 8.150 nan 0.000 0.443 487 E N -0.789 119.484 120.200 0.121 0.000 2.077 487 E HA -0.188 4.161 4.350 -0.003 0.000 0.193 487 E C 2.100 178.794 176.600 0.157 0.000 0.989 487 E CA 1.521 57.995 56.400 0.123 0.000 0.800 487 E CB -0.256 29.474 29.700 0.050 0.000 0.746 487 E HN 0.676 nan 8.360 nan 0.000 0.452 488 M N 0.454 120.154 119.600 0.167 0.000 2.086 488 M HA -0.192 4.286 4.480 -0.003 0.000 0.261 488 M C 2.073 178.534 176.300 0.268 0.000 1.067 488 M CA 1.559 56.976 55.300 0.194 0.000 1.116 488 M CB -0.156 32.583 32.600 0.233 0.000 1.348 488 M HN 0.047 nan 8.290 nan 0.000 0.407 489 E N -0.254 120.182 120.200 0.393 0.000 2.051 489 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 489 E C 1.834 178.763 176.600 0.548 0.000 0.991 489 E CA 1.296 57.983 56.400 0.479 0.000 0.799 489 E CB -0.266 29.816 29.700 0.637 0.000 0.748 489 E HN 0.383 nan 8.360 nan 0.000 0.449 490 F N 1.563 121.707 119.950 0.323 0.000 2.134 490 F HA -0.135 4.390 4.527 -0.002 0.000 0.299 490 F C 2.205 178.034 175.800 0.048 0.000 1.097 490 F CA 1.297 59.369 58.000 0.120 0.000 1.264 490 F CB -0.491 38.457 39.000 -0.087 0.000 1.001 490 F HN -0.062 nan 8.300 nan 0.000 0.479 491 A N 0.222 122.983 122.820 -0.098 0.000 1.902 491 A HA 0.247 4.566 4.320 -0.003 0.000 0.217 491 A C 1.714 179.161 177.584 -0.228 0.000 1.181 491 A CA 1.454 53.332 52.037 -0.265 0.000 0.623 491 A CB -1.570 17.270 19.000 -0.267 0.000 0.818 491 A HN 1.059 nan 8.150 nan 0.000 0.443 492 G N -2.719 105.978 108.800 -0.171 0.000 2.855 492 G HA2 0.031 3.989 3.960 -0.003 0.000 0.352 492 G HA3 0.031 3.989 3.960 -0.003 0.000 0.352 492 G C -0.514 174.240 174.900 -0.243 0.000 1.415 492 G CA -0.331 44.500 45.100 -0.450 0.000 0.871 492 G HN 1.191 nan 8.290 nan 0.000 0.543 493 V N 0.574 120.359 119.914 -0.216 0.000 2.531 493 V HA 0.581 4.700 4.120 -0.003 0.000 0.301 493 V C 0.414 176.485 176.094 -0.038 0.000 1.034 493 V CA -0.679 61.595 62.300 -0.044 0.000 0.865 493 V CB 1.720 33.587 31.823 0.075 0.000 0.995 493 V HN 1.022 nan 8.190 nan 0.000 0.424 494 K N 3.454 123.840 120.400 -0.022 0.000 2.350 494 K HA 0.466 4.785 4.320 -0.003 0.000 0.279 494 K C -0.905 175.669 176.600 -0.043 0.000 1.027 494 K CA 0.122 56.382 56.287 -0.044 0.000 0.969 494 K CB 1.016 33.490 32.500 -0.043 0.000 0.954 494 K HN 0.456 nan 8.250 nan 0.000 0.474 495 V N 3.928 123.779 119.914 -0.106 0.000 2.540 495 V HA 0.160 4.278 4.120 -0.003 0.000 0.302 495 V C -0.735 175.275 176.094 -0.141 0.000 1.035 495 V CA -0.915 61.261 62.300 -0.206 0.000 0.873 495 V CB 1.670 33.335 31.823 -0.263 0.000 0.992 495 V HN 0.824 nan 8.190 nan 0.000 0.428 496 D N 3.302 123.616 120.400 -0.142 0.000 2.483 496 D HA 0.081 4.719 4.640 -0.003 0.000 0.220 496 D C 1.519 177.758 176.300 -0.101 0.000 1.173 496 D CA 0.238 54.184 54.000 -0.090 0.000 0.964 496 D CB 1.186 41.949 40.800 -0.062 0.000 1.046 496 D HN 0.747 nan 8.370 nan 0.000 0.517 497 T N 0.683 115.185 114.554 -0.087 0.000 2.881 497 T HA -0.144 4.205 4.350 -0.003 0.000 0.270 497 T C 1.645 176.311 174.700 -0.058 0.000 1.068 497 T CA 0.818 62.872 62.100 -0.077 0.000 1.131 497 T CB 0.059 68.891 68.868 -0.060 0.000 0.871 497 T HN 0.257 nan 8.240 nan 0.000 0.479 498 K N 0.627 120.998 120.400 -0.049 0.000 2.057 498 K HA 0.003 4.322 4.320 -0.003 0.000 0.206 498 K C 2.638 179.213 176.600 -0.042 0.000 1.050 498 K CA 1.204 57.468 56.287 -0.039 0.000 0.935 498 K CB -0.179 32.302 32.500 -0.031 0.000 0.715 498 K HN 0.190 nan 8.250 nan 0.000 0.439 499 R N 1.376 121.847 120.500 -0.049 0.000 2.096 499 R HA -0.102 4.236 4.340 -0.003 0.000 0.235 499 R C 2.015 178.282 176.300 -0.054 0.000 1.127 499 R CA 1.081 57.150 56.100 -0.051 0.000 0.968 499 R CB -0.666 29.600 30.300 -0.056 0.000 0.861 499 R HN 0.043 nan 8.270 nan 0.000 0.440 500 L N 0.985 122.170 121.223 -0.064 0.000 2.017 500 L HA -0.071 4.267 4.340 -0.003 0.000 0.208 500 L C 1.928 178.774 176.870 -0.039 0.000 1.073 500 L CA 1.927 56.734 54.840 -0.056 0.000 0.745 500 L CB -0.755 41.260 42.059 -0.073 0.000 0.894 500 L HN 0.298 nan 8.230 nan 0.000 0.432 501 E N -1.366 118.811 120.200 -0.038 0.000 2.110 501 E HA -0.241 4.108 4.350 -0.003 0.000 0.193 501 E C 2.114 178.698 176.600 -0.028 0.000 0.988 501 E CA 1.101 57.483 56.400 -0.030 0.000 0.804 501 E CB 0.005 29.689 29.700 -0.028 0.000 0.745 501 E HN 0.587 nan 8.360 nan 0.000 0.458 502 Q N 0.104 119.886 119.800 -0.031 0.000 2.002 502 Q HA -0.196 4.143 4.340 -0.003 0.000 0.204 502 Q C 2.293 178.275 176.000 -0.029 0.000 0.988 502 Q CA 1.684 57.470 55.803 -0.029 0.000 0.843 502 Q CB -0.220 28.498 28.738 -0.032 0.000 0.908 502 Q HN 0.316 nan 8.270 nan 0.000 0.420 503 M N 0.221 119.801 119.600 -0.033 0.000 2.089 503 M HA -0.187 4.291 4.480 -0.003 0.000 0.257 503 M C 2.304 178.589 176.300 -0.025 0.000 1.071 503 M CA 1.721 57.003 55.300 -0.031 0.000 1.096 503 M CB -0.842 31.739 32.600 -0.032 0.000 1.330 503 M HN 0.455 nan 8.290 nan 0.000 0.403 504 G N 0.175 108.961 108.800 -0.023 0.000 2.442 504 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.219 504 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.219 504 G C 1.585 176.470 174.900 -0.025 0.000 1.141 504 G CA 1.116 46.202 45.100 -0.022 0.000 0.763 504 G HN 0.451 nan 8.290 nan 0.000 0.554 505 K N 0.372 120.759 120.400 -0.023 0.000 2.025 505 K HA -0.063 4.256 4.320 -0.003 0.000 0.207 505 K C 2.385 178.973 176.600 -0.020 0.000 1.049 505 K CA 1.456 57.731 56.287 -0.020 0.000 0.933 505 K CB -0.149 32.340 32.500 -0.018 0.000 0.714 505 K HN 0.377 nan 8.250 nan 0.000 0.438 506 E N 0.546 120.733 120.200 -0.022 0.000 2.047 506 E HA -0.187 4.161 4.350 -0.003 0.000 0.191 506 E C 1.973 178.558 176.600 -0.025 0.000 0.987 506 E CA 0.892 57.280 56.400 -0.020 0.000 0.799 506 E CB -0.084 29.604 29.700 -0.020 0.000 0.752 506 E HN 0.110 nan 8.360 nan 0.000 0.449 507 L N 1.047 122.251 121.223 -0.032 0.000 2.051 507 L HA -0.259 4.080 4.340 -0.003 0.000 0.214 507 L C 2.226 179.062 176.870 -0.056 0.000 1.076 507 L CA 2.138 56.949 54.840 -0.048 0.000 0.758 507 L CB -0.992 41.038 42.059 -0.049 0.000 0.890 507 L HN 0.118 nan 8.230 nan 0.000 0.433 508 A N -1.244 121.550 122.820 -0.042 0.000 1.972 508 A HA -0.266 4.052 4.320 -0.003 0.000 0.219 508 A C 2.296 179.865 177.584 -0.025 0.000 1.169 508 A CA 1.742 53.757 52.037 -0.036 0.000 0.635 508 A CB -0.559 18.427 19.000 -0.025 0.000 0.810 508 A HN 0.607 nan 8.150 nan 0.000 0.446 509 E N -0.142 120.046 120.200 -0.020 0.000 2.028 509 E HA -0.241 4.108 4.350 -0.003 0.000 0.191 509 E C 2.117 178.710 176.600 -0.010 0.000 0.988 509 E CA 1.370 57.764 56.400 -0.010 0.000 0.799 509 E CB -0.271 29.425 29.700 -0.006 0.000 0.755 509 E HN 0.735 nan 8.360 nan 0.000 0.447 510 Q N -0.106 119.682 119.800 -0.020 0.000 2.096 510 Q HA -0.185 4.153 4.340 -0.003 0.000 0.204 510 Q C 2.261 178.237 176.000 -0.041 0.000 0.982 510 Q CA 1.097 56.886 55.803 -0.023 0.000 0.850 510 Q CB -0.125 28.590 28.738 -0.038 0.000 0.901 510 Q HN 0.293 nan 8.270 nan 0.000 0.422 511 L N 0.393 121.577 121.223 -0.066 0.000 2.042 511 L HA -0.106 4.233 4.340 -0.003 0.000 0.210 511 L C 2.329 179.217 176.870 0.030 0.000 1.076 511 L CA 2.148 56.953 54.840 -0.058 0.000 0.749 511 L CB -1.574 40.415 42.059 -0.117 0.000 0.893 511 L HN 0.291 nan 8.230 nan 0.000 0.432 512 G N -2.040 106.767 108.800 0.012 0.000 2.418 512 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.217 512 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.217 512 G C 1.563 176.464 174.900 0.002 0.000 1.158 512 G CA 1.252 46.363 45.100 0.018 0.000 0.771 512 G HN 0.372 nan 8.290 nan 0.000 0.545 513 T N 0.843 115.400 114.554 0.006 0.000 2.708 513 T HA -0.119 4.229 4.350 -0.003 0.000 0.266 513 T C 2.587 177.287 174.700 -0.001 0.000 1.037 513 T CA 1.412 63.517 62.100 0.008 0.000 1.146 513 T CB -0.275 68.605 68.868 0.021 0.000 0.865 513 T HN 0.076 nan 8.240 nan 0.000 0.435 514 V N 1.443 121.367 119.914 0.015 0.000 2.515 514 V HA -0.139 3.979 4.120 -0.003 0.000 0.250 514 V C 2.443 178.483 176.094 -0.089 0.000 1.058 514 V CA 1.825 64.139 62.300 0.025 0.000 1.064 514 V CB -0.623 31.251 31.823 0.084 0.000 0.675 514 V HN 0.575 nan 8.190 nan 0.000 0.461 515 E N -0.183 119.937 120.200 -0.134 0.000 2.047 515 E HA -0.251 4.098 4.350 -0.003 0.000 0.191 515 E C 2.307 178.518 176.600 -0.649 0.000 0.987 515 E CA 1.086 57.198 56.400 -0.479 0.000 0.799 515 E CB -0.052 29.473 29.700 -0.291 0.000 0.752 515 E HN 0.463 nan 8.360 nan 0.000 0.449 516 Q N 0.575 120.218 119.800 -0.262 0.000 2.084 516 Q HA -0.168 4.171 4.340 -0.003 0.000 0.202 516 Q C 2.192 178.155 176.000 -0.062 0.000 0.978 516 Q CA 1.407 57.160 55.803 -0.083 0.000 0.844 516 Q CB -0.485 28.262 28.738 0.016 0.000 0.898 516 Q HN 0.109 nan 8.270 nan 0.000 0.426 517 R N 0.784 121.243 120.500 -0.069 0.000 2.091 517 R HA -0.038 4.301 4.340 -0.003 0.000 0.238 517 R C 2.156 178.444 176.300 -0.021 0.000 1.136 517 R CA 1.283 57.372 56.100 -0.018 0.000 0.959 517 R CB -0.784 29.515 30.300 -0.002 0.000 0.856 517 R HN 0.316 nan 8.270 nan 0.000 0.437 518 I N -0.288 120.205 120.570 -0.127 0.000 2.286 518 I HA -0.295 3.873 4.170 -0.003 0.000 0.248 518 I C 1.555 177.715 176.117 0.071 0.000 1.115 518 I CA 1.119 62.363 61.300 -0.094 0.000 1.392 518 I CB -0.286 37.535 38.000 -0.298 0.000 1.065 518 I HN 0.164 nan 8.210 nan 0.000 0.418 519 Y N 0.614 120.942 120.300 0.048 0.000 2.263 519 Y HA -0.202 4.347 4.550 -0.003 0.000 0.292 519 Y C 2.529 178.480 175.900 0.086 0.000 1.130 519 Y CA 0.963 59.122 58.100 0.097 0.000 1.179 519 Y CB -0.928 37.548 38.460 0.026 0.000 0.998 519 Y HN 0.241 nan 8.280 nan 0.000 0.532 520 E N 0.504 120.824 120.200 0.201 0.000 2.012 520 E HA -0.200 4.148 4.350 -0.003 0.000 0.197 520 E C 1.943 178.615 176.600 0.121 0.000 1.007 520 E CA 1.560 58.039 56.400 0.131 0.000 0.816 520 E CB -0.421 29.331 29.700 0.087 0.000 0.762 520 E HN 0.396 nan 8.360 nan 0.000 0.451 521 L N 0.146 121.443 121.223 0.122 0.000 2.353 521 L HA -0.109 4.229 4.340 -0.003 0.000 0.220 521 L C 2.239 179.191 176.870 0.136 0.000 1.133 521 L CA 0.729 55.658 54.840 0.149 0.000 0.798 521 L CB -0.210 41.953 42.059 0.174 0.000 0.922 521 L HN 0.241 nan 8.230 nan 0.000 0.445 522 A N -0.933 121.964 122.820 0.129 0.000 2.195 522 A HA 0.359 4.678 4.320 -0.003 0.000 0.210 522 A C 1.943 179.547 177.584 0.032 0.000 1.165 522 A CA 0.762 52.832 52.037 0.055 0.000 0.806 522 A CB -0.044 19.061 19.000 0.174 0.000 0.847 522 A HN 0.452 nan 8.150 nan 0.000 0.482 523 G N -1.553 107.293 108.800 0.077 0.000 2.253 523 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.251 523 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.251 523 G C 0.173 175.105 174.900 0.053 0.000 0.998 523 G CA 0.994 46.123 45.100 0.048 0.000 0.621 523 G HN 1.515 nan 8.290 nan 0.000 0.524 524 Q N 0.160 120.015 119.800 0.092 0.000 2.907 524 Q HA 0.394 4.732 4.340 -0.003 0.000 0.310 524 Q C -1.537 174.539 176.000 0.126 0.000 0.861 524 Q CA -0.422 55.420 55.803 0.066 0.000 0.769 524 Q CB 0.020 28.767 28.738 0.014 0.000 1.465 524 Q HN 0.420 nan 8.270 nan 0.000 0.449 525 E N 0.568 120.692 120.200 -0.127 0.000 2.349 525 E HA 0.664 5.012 4.350 -0.003 0.000 0.262 525 E C -0.434 176.194 176.600 0.046 0.000 1.088 525 E CA -0.218 55.873 56.400 -0.515 0.000 0.899 525 E CB 0.669 29.832 29.700 -0.894 0.000 1.044 525 E HN 0.445 nan 8.360 nan 0.000 0.420 526 F N -1.325 118.515 119.950 -0.184 0.000 2.900 526 F HA 0.282 4.808 4.527 -0.003 0.000 0.321 526 F C -1.239 174.614 175.800 0.089 0.000 1.160 526 F CA -1.517 56.476 58.000 -0.013 0.000 0.890 526 F CB 0.543 39.557 39.000 0.023 0.000 1.334 526 F HN 0.153 nan 8.300 nan 0.000 0.459 527 N N 1.657 120.404 118.700 0.079 0.000 2.415 527 N HA 0.302 5.041 4.740 -0.003 0.000 0.250 527 N C 0.600 176.082 175.510 -0.046 0.000 1.127 527 N CA -0.236 52.806 53.050 -0.013 0.000 0.945 527 N CB 0.249 38.778 38.487 0.069 0.000 1.196 527 N HN 0.747 nan 8.380 nan 0.000 0.499 528 I N 1.758 122.129 120.570 -0.332 0.000 2.700 528 I HA -0.194 3.974 4.170 -0.003 0.000 0.261 528 I C 1.044 177.181 176.117 0.034 0.000 1.219 528 I CA 0.633 61.772 61.300 -0.269 0.000 1.463 528 I CB -0.099 37.483 38.000 -0.696 0.000 1.092 528 I HN 0.447 nan 8.210 nan 0.000 0.452 529 N N -0.090 118.656 118.700 0.077 0.000 2.280 529 N HA 0.019 4.758 4.740 -0.003 0.000 0.192 529 N C 0.635 176.211 175.510 0.111 0.000 1.109 529 N CA 0.229 53.353 53.050 0.123 0.000 0.855 529 N CB 0.387 38.947 38.487 0.122 0.000 0.974 529 N HN 0.094 nan 8.380 nan 0.000 0.482 530 S N 1.940 117.713 115.700 0.123 0.000 2.439 530 S HA 0.280 4.748 4.470 -0.003 0.000 0.282 530 S C -1.586 173.103 174.600 0.148 0.000 1.170 530 S CA -1.567 56.708 58.200 0.125 0.000 1.054 530 S CB 1.319 64.599 63.200 0.133 0.000 0.956 530 S HN -0.079 nan 8.310 nan 0.000 0.490 531 P HA -0.081 nan 4.420 nan 0.000 0.215 531 P C 0.966 178.359 177.300 0.154 0.000 1.157 531 P CA 1.288 64.472 63.100 0.139 0.000 0.863 531 P CB 0.130 31.895 31.700 0.107 0.000 0.787 532 K N -0.234 120.238 120.400 0.120 0.000 2.001 532 K HA -0.222 4.096 4.320 -0.003 0.000 0.214 532 K C 2.425 179.109 176.600 0.140 0.000 1.050 532 K CA 1.722 58.077 56.287 0.114 0.000 0.934 532 K CB -0.715 31.829 32.500 0.073 0.000 0.718 532 K HN 0.079 nan 8.250 nan 0.000 0.443 533 Q N 0.377 120.264 119.800 0.144 0.000 2.077 533 Q HA -0.208 4.130 4.340 -0.003 0.000 0.206 533 Q C 2.112 178.181 176.000 0.116 0.000 0.989 533 Q CA 1.662 57.561 55.803 0.160 0.000 0.853 533 Q CB -0.221 28.682 28.738 0.275 0.000 0.907 533 Q HN 0.188 nan 8.270 nan 0.000 0.418 534 L N -0.094 121.250 121.223 0.201 0.000 2.012 534 L HA -0.090 4.249 4.340 -0.003 0.000 0.210 534 L C 2.082 178.969 176.870 0.029 0.000 1.073 534 L CA 2.448 57.372 54.840 0.140 0.000 0.748 534 L CB -1.181 41.006 42.059 0.213 0.000 0.891 534 L HN 0.259 nan 8.230 nan 0.000 0.431 535 G N -1.259 107.667 108.800 0.211 0.000 2.442 535 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.219 535 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.219 535 G C 1.520 176.600 174.900 0.300 0.000 1.141 535 G CA 1.140 46.513 45.100 0.456 0.000 0.763 535 G HN 0.366 nan 8.290 nan 0.000 0.554 536 V N 1.298 121.319 119.914 0.179 0.000 2.358 536 V HA -0.099 4.019 4.120 -0.003 0.000 0.246 536 V C 2.761 178.777 176.094 -0.130 0.000 1.047 536 V CA 0.984 63.331 62.300 0.078 0.000 1.035 536 V CB -0.292 31.555 31.823 0.041 0.000 0.658 536 V HN 0.263 nan 8.190 nan 0.000 0.452 537 I N -0.348 120.053 120.570 -0.281 0.000 2.202 537 I HA -0.189 3.980 4.170 -0.003 0.000 0.242 537 I C 2.334 178.183 176.117 -0.448 0.000 1.091 537 I CA 1.779 62.809 61.300 -0.449 0.000 1.368 537 I CB -0.831 36.660 38.000 -0.848 0.000 1.058 537 I HN 0.274 nan 8.210 nan 0.000 0.410 538 L N -0.504 120.400 121.223 -0.532 0.000 1.988 538 L HA -0.176 4.162 4.340 -0.003 0.000 0.207 538 L C 2.405 178.750 176.870 -0.875 0.000 1.071 538 L CA 1.579 55.932 54.840 -0.813 0.000 0.744 538 L CB -0.710 40.608 42.059 -1.235 0.000 0.893 538 L HN 0.097 nan 8.230 nan 0.000 0.433 539 F N -0.649 119.053 119.950 -0.413 0.000 2.743 539 F HA 0.048 4.574 4.527 -0.003 0.000 0.297 539 F C 2.133 177.713 175.800 -0.368 0.000 1.131 539 F CA 0.214 57.895 58.000 -0.531 0.000 1.426 539 F CB -0.141 38.181 39.000 -1.129 0.000 1.116 539 F HN 0.097 nan 8.300 nan 0.000 0.583 540 E N -0.077 120.041 120.200 -0.136 0.000 2.290 540 E HA 0.018 4.366 4.350 -0.003 0.000 0.195 540 E C 1.825 178.369 176.600 -0.093 0.000 0.938 540 E CA -0.165 56.199 56.400 -0.059 0.000 1.018 540 E CB -0.067 29.641 29.700 0.012 0.000 1.042 540 E HN 0.068 nan 8.360 nan 0.000 0.483 541 K N 1.234 121.554 120.400 -0.132 0.000 2.032 541 K HA -0.066 4.253 4.320 -0.003 0.000 0.209 541 K C 1.967 178.478 176.600 -0.147 0.000 1.048 541 K CA 1.108 57.313 56.287 -0.136 0.000 0.927 541 K CB 0.036 32.431 32.500 -0.174 0.000 0.712 541 K HN 0.087 nan 8.250 nan 0.000 0.441 542 L N 0.456 121.546 121.223 -0.222 0.000 2.607 542 L HA 0.048 4.386 4.340 -0.003 0.000 0.228 542 L C 0.199 176.969 176.870 -0.166 0.000 1.123 542 L CA 0.029 54.732 54.840 -0.230 0.000 0.890 542 L CB 0.204 42.004 42.059 -0.431 0.000 1.103 542 L HN 0.228 nan 8.230 nan 0.000 0.468 543 Q N 0.177 119.885 119.800 -0.154 0.000 2.494 543 Q HA -0.189 4.150 4.340 -0.003 0.000 0.266 543 Q C 0.017 175.948 176.000 -0.116 0.000 1.053 543 Q CA 0.853 56.595 55.803 -0.102 0.000 1.029 543 Q CB -2.080 26.627 28.738 -0.052 0.000 1.423 543 Q HN 0.476 nan 8.270 nan 0.000 0.516 544 L N 1.972 123.076 121.223 -0.198 0.000 2.483 544 L HA 0.137 4.476 4.340 -0.003 0.000 0.276 544 L C -1.275 175.545 176.870 -0.084 0.000 1.213 544 L CA -1.267 53.447 54.840 -0.210 0.000 0.843 544 L CB -0.275 41.569 42.059 -0.358 0.000 1.107 544 L HN -0.099 nan 8.230 nan 0.000 0.487 545 P HA 0.009 nan 4.420 nan 0.000 0.268 545 P C -0.632 176.681 177.300 0.022 0.000 1.205 545 P CA -0.111 62.899 63.100 -0.151 0.000 0.771 545 P CB 0.770 32.254 31.700 -0.359 0.000 0.858 546 V N 5.042 124.926 119.914 -0.050 0.000 2.288 546 V HA 0.077 4.196 4.120 -0.003 0.000 0.266 546 V C 0.838 176.863 176.094 -0.114 0.000 1.048 546 V CA -0.167 62.015 62.300 -0.197 0.000 0.842 546 V CB 0.043 31.681 31.823 -0.309 0.000 1.064 546 V HN 0.332 nan 8.190 nan 0.000 0.472 547 L N 2.889 124.071 121.223 -0.069 0.000 3.034 547 L HA 0.649 4.987 4.340 -0.003 0.000 0.245 547 L C 0.154 177.007 176.870 -0.029 0.000 1.295 547 L CA -0.059 54.761 54.840 -0.033 0.000 1.068 547 L CB -0.373 41.686 42.059 0.001 0.000 1.426 547 L HN 0.473 nan 8.230 nan 0.000 0.531 548 K N 0.804 121.163 120.400 -0.067 0.000 2.335 548 K HA 0.160 4.479 4.320 -0.003 0.000 0.365 548 K C -1.286 175.261 176.600 -0.088 0.000 1.490 548 K CA -0.231 56.024 56.287 -0.053 0.000 1.129 548 K CB 0.686 33.175 32.500 -0.017 0.000 1.406 548 K HN -0.027 nan 8.250 nan 0.000 0.487 549 K N 3.208 123.566 120.400 -0.071 0.000 2.284 549 K HA 0.190 4.509 4.320 -0.003 0.000 0.287 549 K C -0.496 176.062 176.600 -0.071 0.000 1.081 549 K CA -0.075 56.166 56.287 -0.078 0.000 0.910 549 K CB 1.235 33.697 32.500 -0.065 0.000 1.088 549 K HN 0.721 nan 8.250 nan 0.000 0.478 550 T N 3.378 117.883 114.554 -0.082 0.000 2.802 550 T HA 0.007 4.356 4.350 -0.003 0.000 0.305 550 T C 1.446 176.098 174.700 -0.080 0.000 1.053 550 T CA -0.124 61.937 62.100 -0.065 0.000 1.058 550 T CB 0.521 69.356 68.868 -0.055 0.000 0.988 550 T HN 0.678 nan 8.240 nan 0.000 0.539 551 K N 0.920 121.285 120.400 -0.059 0.000 1.984 551 K HA -0.227 4.092 4.320 -0.003 0.000 0.232 551 K C 0.951 177.504 176.600 -0.079 0.000 1.016 551 K CA 2.232 58.484 56.287 -0.057 0.000 1.010 551 K CB -1.216 31.258 32.500 -0.045 0.000 0.739 551 K HN 0.564 nan 8.250 nan 0.000 0.450 552 T N 0.404 114.898 114.554 -0.101 0.000 3.068 552 T HA 0.524 4.872 4.350 -0.003 0.000 0.364 552 T C -0.329 174.246 174.700 -0.209 0.000 1.161 552 T CA 0.206 62.226 62.100 -0.133 0.000 1.155 552 T CB 0.599 69.408 68.868 -0.099 0.000 1.060 552 T HN 0.883 nan 8.240 nan 0.000 0.513 553 G N 3.150 111.754 108.800 -0.326 0.000 2.325 553 G HA2 0.221 4.180 3.960 -0.003 0.000 0.285 553 G HA3 0.221 4.180 3.960 -0.003 0.000 0.285 553 G C -2.029 172.542 174.900 -0.549 0.000 1.303 553 G CA -0.744 43.993 45.100 -0.605 0.000 0.970 553 G HN 0.619 nan 8.290 nan 0.000 0.490 554 Y N -0.143 120.070 120.300 -0.145 0.000 2.487 554 Y HA 0.784 5.332 4.550 -0.002 0.000 0.337 554 Y C 0.815 176.636 175.900 -0.132 0.000 1.076 554 Y CA -0.539 57.378 58.100 -0.305 0.000 1.115 554 Y CB 1.945 39.947 38.460 -0.765 0.000 1.235 554 Y HN 0.712 nan 8.280 nan 0.000 0.468 555 S N 0.381 116.091 115.700 0.016 0.000 2.554 555 S HA 0.427 4.895 4.470 -0.003 0.000 0.278 555 S C 0.279 174.997 174.600 0.196 0.000 1.242 555 S CA -0.088 58.161 58.200 0.082 0.000 1.051 555 S CB 0.348 63.571 63.200 0.038 0.000 0.986 555 S HN 0.871 nan 8.310 nan 0.000 0.502 556 T N 0.503 115.178 114.554 0.203 0.000 3.415 556 T HA 0.342 4.690 4.350 -0.003 0.000 0.282 556 T C 0.322 175.115 174.700 0.155 0.000 1.007 556 T CA -0.326 61.911 62.100 0.228 0.000 0.958 556 T CB -0.776 68.233 68.868 0.234 0.000 1.171 556 T HN 0.644 nan 8.240 nan 0.000 0.500 557 S N 0.644 116.420 115.700 0.127 0.000 2.580 557 S HA 0.573 5.041 4.470 -0.003 0.000 0.266 557 S C 1.899 176.561 174.600 0.104 0.000 1.354 557 S CA -0.307 57.954 58.200 0.101 0.000 1.008 557 S CB 0.609 63.858 63.200 0.081 0.000 0.898 557 S HN 0.569 nan 8.310 nan 0.000 0.555 558 A N 1.585 124.461 122.820 0.092 0.000 1.883 558 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 558 A C 1.987 179.622 177.584 0.085 0.000 1.186 558 A CA 1.729 53.820 52.037 0.090 0.000 0.624 558 A CB -1.186 17.863 19.000 0.082 0.000 0.822 558 A HN 1.005 nan 8.150 nan 0.000 0.444 559 D N -0.113 120.334 120.400 0.078 0.000 2.178 559 D HA -0.108 4.530 4.640 -0.003 0.000 0.201 559 D C 1.837 178.187 176.300 0.083 0.000 0.980 559 D CA 1.555 55.599 54.000 0.073 0.000 0.842 559 D CB -0.728 40.111 40.800 0.066 0.000 0.948 559 D HN 0.244 nan 8.370 nan 0.000 0.472 560 V N 1.040 121.011 119.914 0.094 0.000 2.307 560 V HA -0.173 3.946 4.120 -0.003 0.000 0.245 560 V C 2.827 178.998 176.094 0.129 0.000 1.045 560 V CA 0.984 63.351 62.300 0.111 0.000 1.024 560 V CB -0.423 31.476 31.823 0.126 0.000 0.651 560 V HN 0.220 nan 8.190 nan 0.000 0.449 561 L N -0.533 120.765 121.223 0.125 0.000 2.093 561 L HA -0.196 4.142 4.340 -0.003 0.000 0.208 561 L C 2.520 179.453 176.870 0.105 0.000 1.085 561 L CA 1.547 56.455 54.840 0.114 0.000 0.755 561 L CB -0.534 41.587 42.059 0.103 0.000 0.904 561 L HN 0.389 nan 8.230 nan 0.000 0.435 562 E N 0.272 120.528 120.200 0.094 0.000 2.118 562 E HA -0.236 4.113 4.350 -0.003 0.000 0.195 562 E C 2.125 178.779 176.600 0.090 0.000 0.992 562 E CA 1.315 57.763 56.400 0.080 0.000 0.804 562 E CB 0.102 29.842 29.700 0.067 0.000 0.741 562 E HN 0.315 nan 8.360 nan 0.000 0.458 563 K N -0.201 120.263 120.400 0.107 0.000 2.217 563 K HA 0.004 4.323 4.320 -0.003 0.000 0.202 563 K C 1.676 178.400 176.600 0.207 0.000 1.051 563 K CA 0.602 56.968 56.287 0.131 0.000 0.952 563 K CB 0.194 32.767 32.500 0.123 0.000 0.736 563 K HN 0.120 nan 8.250 nan 0.000 0.453 564 L N -0.238 121.110 121.223 0.207 0.000 2.446 564 L HA 0.103 4.441 4.340 -0.003 0.000 0.219 564 L C 2.264 179.307 176.870 0.287 0.000 1.116 564 L CA 0.072 55.092 54.840 0.300 0.000 0.844 564 L CB -0.342 41.810 42.059 0.155 0.000 0.970 564 L HN 0.120 nan 8.230 nan 0.000 0.457 565 A N 1.622 124.539 122.820 0.161 0.000 1.896 565 A HA -0.207 4.111 4.320 -0.003 0.000 0.220 565 A C -0.042 177.589 177.584 0.080 0.000 1.206 565 A CA 2.128 54.229 52.037 0.107 0.000 0.647 565 A CB -1.941 17.098 19.000 0.065 0.000 0.828 565 A HN 0.279 nan 8.150 nan 0.000 0.455 566 P HA -0.176 nan 4.420 nan 0.000 0.218 566 P C 0.743 177.933 177.300 -0.184 0.000 1.146 566 P CA 1.378 64.395 63.100 -0.139 0.000 0.820 566 P CB -0.224 31.311 31.700 -0.275 0.000 0.778 567 Y N -3.265 117.055 120.300 0.033 0.000 2.395 567 Y HA 0.041 4.589 4.550 -0.003 0.000 0.293 567 Y C 1.534 177.482 175.900 0.080 0.000 1.123 567 Y CA 0.906 59.033 58.100 0.044 0.000 1.227 567 Y CB -0.081 38.409 38.460 0.050 0.000 1.012 567 Y HN 0.052 nan 8.280 nan 0.000 0.552 568 H N -0.689 118.447 119.070 0.109 0.000 3.085 568 H HA 0.111 4.666 4.556 -0.003 0.000 0.356 568 H C 0.198 175.540 175.328 0.023 0.000 1.178 568 H CA -0.519 55.556 56.048 0.046 0.000 1.214 568 H CB 1.766 31.540 29.762 0.020 0.000 1.881 568 H HN 0.149 nan 8.280 nan 0.000 0.538 569 E N 3.618 123.799 120.200 -0.031 0.000 2.209 569 E HA -0.118 4.230 4.350 -0.003 0.000 0.196 569 E C 1.742 178.432 176.600 0.150 0.000 0.993 569 E CA 0.807 57.229 56.400 0.037 0.000 0.819 569 E CB 0.291 29.963 29.700 -0.046 0.000 0.745 569 E HN 0.608 nan 8.360 nan 0.000 0.477 570 I N 0.051 120.824 120.570 0.339 0.000 2.493 570 I HA -0.235 3.934 4.170 -0.003 0.000 0.254 570 I C 1.892 178.071 176.117 0.102 0.000 1.160 570 I CA 0.567 61.979 61.300 0.187 0.000 1.445 570 I CB 0.165 38.225 38.000 0.100 0.000 1.086 570 I HN 0.025 nan 8.210 nan 0.000 0.433 571 V N 2.107 122.083 119.914 0.103 0.000 2.295 571 V HA -0.290 3.828 4.120 -0.003 0.000 0.246 571 V C 2.430 178.574 176.094 0.083 0.000 1.049 571 V CA 2.284 64.627 62.300 0.072 0.000 1.024 571 V CB -1.000 30.870 31.823 0.078 0.000 0.648 571 V HN 0.609 nan 8.190 nan 0.000 0.447 572 E N 0.501 120.749 120.200 0.080 0.000 2.085 572 E HA -0.270 4.078 4.350 -0.003 0.000 0.194 572 E C 1.888 178.549 176.600 0.103 0.000 0.994 572 E CA 1.761 58.204 56.400 0.071 0.000 0.801 572 E CB -0.573 29.152 29.700 0.041 0.000 0.743 572 E HN 0.626 nan 8.360 nan 0.000 0.453 573 N N 0.912 119.673 118.700 0.102 0.000 2.166 573 N HA -0.109 4.629 4.740 -0.003 0.000 0.186 573 N C 2.094 177.688 175.510 0.141 0.000 1.019 573 N CA 1.373 54.499 53.050 0.126 0.000 0.856 573 N CB -0.141 38.393 38.487 0.078 0.000 0.993 573 N HN 0.286 nan 8.380 nan 0.000 0.426 574 I N 1.286 121.919 120.570 0.105 0.000 2.226 574 I HA -0.233 3.936 4.170 -0.003 0.000 0.245 574 I C 2.165 178.383 176.117 0.168 0.000 1.100 574 I CA 0.856 62.221 61.300 0.109 0.000 1.374 574 I CB -0.171 37.879 38.000 0.083 0.000 1.057 574 I HN 0.051 nan 8.210 nan 0.000 0.413 575 L N -0.341 120.973 121.223 0.151 0.000 2.093 575 L HA -0.246 4.093 4.340 -0.003 0.000 0.208 575 L C 2.696 179.683 176.870 0.195 0.000 1.085 575 L CA 1.188 56.119 54.840 0.152 0.000 0.755 575 L CB -0.750 41.382 42.059 0.120 0.000 0.904 575 L HN 0.316 nan 8.230 nan 0.000 0.435 576 H N -0.926 118.197 119.070 0.088 0.000 2.363 576 H HA -0.231 4.324 4.556 -0.003 0.000 0.301 576 H C 2.050 177.431 175.328 0.088 0.000 1.074 576 H CA 1.631 57.722 56.048 0.071 0.000 1.354 576 H CB -0.241 29.556 29.762 0.059 0.000 1.397 576 H HN 0.331 nan 8.280 nan 0.000 0.516 577 Y N 1.110 121.382 120.300 -0.047 0.000 2.224 577 Y HA -0.163 4.386 4.550 -0.003 0.000 0.289 577 Y C 2.505 178.359 175.900 -0.078 0.000 1.146 577 Y CA 1.715 59.738 58.100 -0.128 0.000 1.182 577 Y CB -0.091 38.310 38.460 -0.098 0.000 0.983 577 Y HN 0.064 nan 8.280 nan 0.000 0.524 578 R N -0.084 120.487 120.500 0.118 0.000 2.096 578 R HA -0.197 4.142 4.340 -0.003 0.000 0.235 578 R C 2.448 178.735 176.300 -0.022 0.000 1.127 578 R CA 1.560 57.690 56.100 0.051 0.000 0.968 578 R CB -0.356 30.018 30.300 0.123 0.000 0.861 578 R HN 0.501 nan 8.270 nan 0.000 0.440 579 Q N 0.894 120.697 119.800 0.005 0.000 1.993 579 Q HA -0.156 4.182 4.340 -0.003 0.000 0.202 579 Q C 2.150 178.117 176.000 -0.054 0.000 0.984 579 Q CA 1.424 57.238 55.803 0.018 0.000 0.837 579 Q CB -0.001 28.797 28.738 0.099 0.000 0.902 579 Q HN 0.353 nan 8.270 nan 0.000 0.423 580 L N -0.361 120.757 121.223 -0.174 0.000 2.093 580 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 580 L C 2.454 179.190 176.870 -0.223 0.000 1.085 580 L CA 1.062 55.773 54.840 -0.215 0.000 0.755 580 L CB -0.851 41.001 42.059 -0.346 0.000 0.904 580 L HN 0.389 nan 8.230 nan 0.000 0.435 581 G N 0.371 108.968 108.800 -0.338 0.000 2.422 581 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.218 581 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.218 581 G C 1.687 176.493 174.900 -0.156 0.000 1.146 581 G CA 0.917 45.807 45.100 -0.349 0.000 0.769 581 G HN 0.225 nan 8.290 nan 0.000 0.547 582 K N -0.192 120.163 120.400 -0.074 0.000 2.103 582 K HA 0.091 4.409 4.320 -0.003 0.000 0.204 582 K C 2.269 178.914 176.600 0.075 0.000 1.052 582 K CA 0.524 56.814 56.287 0.004 0.000 0.945 582 K CB -0.471 32.078 32.500 0.081 0.000 0.722 582 K HN 0.166 nan 8.250 nan 0.000 0.443 583 L N 1.179 122.471 121.223 0.115 0.000 2.017 583 L HA -0.126 4.213 4.340 -0.003 0.000 0.208 583 L C 2.520 179.451 176.870 0.102 0.000 1.073 583 L CA 1.853 56.814 54.840 0.202 0.000 0.745 583 L CB -1.186 40.923 42.059 0.083 0.000 0.894 583 L HN 0.368 nan 8.230 nan 0.000 0.432 584 Q N -0.618 119.180 119.800 -0.004 0.000 2.020 584 Q HA -0.181 4.158 4.340 -0.003 0.000 0.202 584 Q C 2.477 178.452 176.000 -0.043 0.000 0.982 584 Q CA 2.492 58.275 55.803 -0.034 0.000 0.838 584 Q CB -0.287 28.402 28.738 -0.082 0.000 0.899 584 Q HN 0.596 nan 8.270 nan 0.000 0.423 585 S N -1.851 113.807 115.700 -0.070 0.000 2.368 585 S HA -0.101 4.368 4.470 -0.003 0.000 0.224 585 S C 1.891 176.419 174.600 -0.120 0.000 1.029 585 S CA 1.488 59.638 58.200 -0.083 0.000 0.988 585 S CB -0.614 62.537 63.200 -0.082 0.000 0.838 585 S HN 0.456 nan 8.310 nan 0.000 0.462 586 T N 0.100 114.528 114.554 -0.210 0.000 3.004 586 T HA 0.224 4.572 4.350 -0.003 0.000 0.243 586 T C 1.054 175.506 174.700 -0.413 0.000 1.020 586 T CA 0.690 62.547 62.100 -0.405 0.000 1.145 586 T CB -0.388 68.043 68.868 -0.728 0.000 0.876 586 T HN 0.495 nan 8.240 nan 0.000 0.449 587 Y N 0.425 120.743 120.300 0.029 0.000 2.466 587 Y HA 0.343 4.892 4.550 -0.003 0.000 0.272 587 Y C 1.649 177.570 175.900 0.035 0.000 1.169 587 Y CA -0.433 57.700 58.100 0.056 0.000 1.285 587 Y CB -0.057 38.441 38.460 0.063 0.000 1.078 587 Y HN 0.164 nan 8.280 nan 0.000 0.523 588 I N -0.947 119.681 120.570 0.096 0.000 3.818 588 I HA 0.015 4.184 4.170 -0.003 0.000 0.242 588 I C 1.846 177.967 176.117 0.007 0.000 1.111 588 I CA 0.451 61.778 61.300 0.045 0.000 1.576 588 I CB -0.889 37.124 38.000 0.022 0.000 1.572 588 I HN 0.043 nan 8.210 nan 0.000 0.450 589 E N 1.535 121.727 120.200 -0.013 0.000 2.038 589 E HA -0.154 4.195 4.350 -0.003 0.000 0.195 589 E C 2.125 178.709 176.600 -0.026 0.000 1.000 589 E CA 1.499 57.886 56.400 -0.023 0.000 0.803 589 E CB -0.399 29.282 29.700 -0.031 0.000 0.750 589 E HN 0.565 nan 8.360 nan 0.000 0.448 590 G N 1.328 110.102 108.800 -0.042 0.000 2.442 590 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.219 590 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.219 590 G C 1.525 176.416 174.900 -0.015 0.000 1.141 590 G CA 0.485 45.558 45.100 -0.045 0.000 0.763 590 G HN 0.066 nan 8.290 nan 0.000 0.554 591 L N 0.462 121.692 121.223 0.011 0.000 2.005 591 L HA 0.156 4.495 4.340 -0.003 0.000 0.207 591 L C 2.784 179.660 176.870 0.010 0.000 1.072 591 L CA 1.265 56.133 54.840 0.046 0.000 0.744 591 L CB -0.758 41.355 42.059 0.091 0.000 0.895 591 L HN 0.200 nan 8.230 nan 0.000 0.433 592 L N -0.771 120.448 121.223 -0.007 0.000 2.187 592 L HA -0.263 4.075 4.340 -0.003 0.000 0.213 592 L C 2.465 179.327 176.870 -0.015 0.000 1.100 592 L CA 1.216 56.044 54.840 -0.019 0.000 0.765 592 L CB -0.498 41.547 42.059 -0.023 0.000 0.904 592 L HN 0.268 nan 8.230 nan 0.000 0.437 593 K N -0.432 119.960 120.400 -0.012 0.000 2.148 593 K HA -0.103 4.215 4.320 -0.003 0.000 0.204 593 K C 1.659 178.253 176.600 -0.009 0.000 1.050 593 K CA 1.485 57.765 56.287 -0.013 0.000 0.942 593 K CB 0.050 32.541 32.500 -0.016 0.000 0.724 593 K HN 0.356 nan 8.250 nan 0.000 0.446 594 V N -2.185 117.728 119.914 -0.002 0.000 3.621 594 V HA 0.157 4.275 4.120 -0.003 0.000 0.285 594 V C 0.523 176.624 176.094 0.011 0.000 1.346 594 V CA -0.515 61.788 62.300 0.004 0.000 1.104 594 V CB 0.111 31.941 31.823 0.012 0.000 0.913 594 V HN -0.213 nan 8.190 nan 0.000 0.432 595 V N 2.951 122.867 119.914 0.002 0.000 2.637 595 V HA 0.301 4.420 4.120 -0.003 0.000 0.296 595 V C 0.797 176.897 176.094 0.011 0.000 1.046 595 V CA -0.415 61.885 62.300 -0.001 0.000 1.066 595 V CB 0.675 32.482 31.823 -0.027 0.000 0.968 595 V HN 0.490 nan 8.190 nan 0.000 0.483 596 R N 5.659 126.183 120.500 0.039 0.000 2.316 596 R HA 0.173 4.511 4.340 -0.003 0.000 0.314 596 R C -1.753 174.562 176.300 0.025 0.000 1.069 596 R CA -1.635 54.494 56.100 0.047 0.000 0.959 596 R CB 0.571 30.942 30.300 0.118 0.000 0.987 596 R HN 0.481 nan 8.270 nan 0.000 0.446 597 P HA -0.191 nan 4.420 nan 0.000 0.218 597 P C 0.697 178.002 177.300 0.009 0.000 1.148 597 P CA 1.290 64.392 63.100 0.003 0.000 0.822 597 P CB 0.235 31.934 31.700 -0.002 0.000 0.784 598 D N -1.034 119.379 120.400 0.022 0.000 2.110 598 D HA -0.108 4.530 4.640 -0.003 0.000 0.202 598 D C 1.632 177.946 176.300 0.022 0.000 0.975 598 D CA 2.149 56.164 54.000 0.025 0.000 0.839 598 D CB -1.608 39.215 40.800 0.039 0.000 0.996 598 D HN 0.224 nan 8.370 nan 0.000 0.464 599 T N -3.174 111.404 114.554 0.039 0.000 3.065 599 T HA 0.136 4.484 4.350 -0.003 0.000 0.252 599 T C 0.926 175.623 174.700 -0.004 0.000 1.099 599 T CA 0.002 62.115 62.100 0.021 0.000 1.063 599 T CB -0.139 68.761 68.868 0.053 0.000 0.948 599 T HN 0.146 nan 8.240 nan 0.000 0.506 600 K N 0.528 120.927 120.400 -0.001 0.000 3.160 600 K HA -0.135 4.183 4.320 -0.003 0.000 0.280 600 K C -0.469 176.102 176.600 -0.048 0.000 1.154 600 K CA 0.616 56.886 56.287 -0.028 0.000 0.822 600 K CB -1.265 31.210 32.500 -0.041 0.000 1.239 600 K HN 0.534 nan 8.250 nan 0.000 0.489 601 K N 0.322 120.700 120.400 -0.036 0.000 2.156 601 K HA 0.533 4.852 4.320 -0.003 0.000 0.250 601 K C -0.398 176.125 176.600 -0.128 0.000 0.955 601 K CA -0.725 55.485 56.287 -0.127 0.000 0.855 601 K CB 2.406 34.776 32.500 -0.216 0.000 1.101 601 K HN -0.103 nan 8.250 nan 0.000 0.434 602 V N 3.311 123.100 119.914 -0.208 0.000 2.495 602 V HA 0.229 4.348 4.120 -0.003 0.000 0.298 602 V C -0.972 174.933 176.094 -0.315 0.000 1.031 602 V CA -0.578 61.652 62.300 -0.117 0.000 0.871 602 V CB 1.253 33.093 31.823 0.028 0.000 0.988 602 V HN 0.710 nan 8.190 nan 0.000 0.432 603 H N 3.384 122.380 119.070 -0.124 0.000 2.697 603 H HA 0.249 4.804 4.556 -0.002 0.000 0.270 603 H C 0.276 175.483 175.328 -0.202 0.000 1.188 603 H CA -0.276 55.607 56.048 -0.274 0.000 1.322 603 H CB 1.641 30.981 29.762 -0.703 0.000 1.405 603 H HN 0.601 nan 8.280 nan 0.000 0.502 604 T N 2.537 117.055 114.554 -0.060 0.000 2.748 604 T HA 0.328 4.677 4.350 -0.003 0.000 0.304 604 T C 0.537 175.201 174.700 -0.060 0.000 1.041 604 T CA -0.214 61.805 62.100 -0.135 0.000 1.033 604 T CB 0.330 68.973 68.868 -0.376 0.000 0.995 604 T HN 0.416 nan 8.240 nan 0.000 0.536 605 I N 2.460 122.927 120.570 -0.172 0.000 2.447 605 I HA 0.327 4.496 4.170 -0.003 0.000 0.287 605 I C -1.033 174.979 176.117 -0.174 0.000 1.023 605 I CA -0.744 60.499 61.300 -0.095 0.000 1.083 605 I CB 1.490 39.382 38.000 -0.180 0.000 1.245 605 I HN 0.522 nan 8.210 nan 0.000 0.434 606 F N 4.994 125.017 119.950 0.122 0.000 2.421 606 F HA 0.242 4.767 4.527 -0.003 0.000 0.358 606 F C 0.890 176.725 175.800 0.058 0.000 1.115 606 F CA -0.439 57.610 58.000 0.082 0.000 1.160 606 F CB 0.333 39.378 39.000 0.074 0.000 1.123 606 F HN 0.400 nan 8.300 nan 0.000 0.508 607 N N 3.688 122.497 118.700 0.182 0.000 2.405 607 N HA -0.020 4.719 4.740 -0.003 0.000 0.260 607 N C 0.658 176.188 175.510 0.033 0.000 1.152 607 N CA 0.313 53.413 53.050 0.083 0.000 0.948 607 N CB 0.806 39.322 38.487 0.048 0.000 1.111 607 N HN 0.771 nan 8.380 nan 0.000 0.485 608 Q N 2.736 122.507 119.800 -0.047 0.000 2.392 608 Q HA 0.184 4.522 4.340 -0.003 0.000 0.203 608 Q C -0.218 175.472 176.000 -0.517 0.000 0.917 608 Q CA 0.193 55.905 55.803 -0.151 0.000 0.939 608 Q CB 0.359 29.038 28.738 -0.099 0.000 1.063 608 Q HN 0.632 nan 8.270 nan 0.000 0.516 609 A N 0.513 122.971 122.820 -0.604 0.000 3.105 609 A HA 0.333 4.651 4.320 -0.003 0.000 0.297 609 A C 0.015 177.229 177.584 -0.616 0.000 0.977 609 A CA -0.352 50.977 52.037 -1.180 0.000 1.020 609 A CB 0.149 18.783 19.000 -0.611 0.000 1.098 609 A HN 0.443 nan 8.150 nan 0.000 0.497 610 L N -0.512 120.502 121.223 -0.349 0.000 2.691 610 L HA 0.254 4.593 4.340 -0.003 0.000 0.185 610 L C 1.325 178.318 176.870 0.205 0.000 1.081 610 L CA 1.018 55.871 54.840 0.021 0.000 0.865 610 L CB 0.404 42.477 42.059 0.024 0.000 1.370 610 L HN 0.425 nan 8.230 nan 0.000 0.488 611 T N -1.478 113.199 114.554 0.205 0.000 2.932 611 T HA -0.001 4.348 4.350 -0.003 0.000 0.312 611 T C 0.780 175.630 174.700 0.251 0.000 1.071 611 T CA -0.344 61.880 62.100 0.206 0.000 1.128 611 T CB 0.868 69.830 68.868 0.157 0.000 0.984 611 T HN 0.257 nan 8.240 nan 0.000 0.549 612 Q N 1.590 121.468 119.800 0.131 0.000 2.435 612 Q HA 0.014 4.353 4.340 -0.003 0.000 0.207 612 Q C 2.161 178.172 176.000 0.017 0.000 0.956 612 Q CA 1.451 57.292 55.803 0.063 0.000 0.917 612 Q CB -0.315 28.439 28.738 0.026 0.000 0.997 612 Q HN 1.036 nan 8.270 nan 0.000 0.497 613 T N -5.128 109.452 114.554 0.045 0.000 3.023 613 T HA 0.409 4.758 4.350 -0.003 0.000 0.253 613 T C 1.283 176.005 174.700 0.037 0.000 1.038 613 T CA 0.571 62.683 62.100 0.020 0.000 0.962 613 T CB 0.805 69.682 68.868 0.015 0.000 1.018 613 T HN 0.291 nan 8.240 nan 0.000 0.521 614 G N 1.478 110.346 108.800 0.113 0.000 2.184 614 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.206 614 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.206 614 G C 0.226 175.230 174.900 0.175 0.000 0.995 614 G CA -0.396 44.801 45.100 0.160 0.000 0.651 614 G HN 0.608 nan 8.290 nan 0.000 0.511 615 R N -0.214 120.375 120.500 0.148 0.000 2.707 615 R HA 0.624 4.963 4.340 -0.003 0.000 0.270 615 R C 0.795 177.201 176.300 0.177 0.000 1.083 615 R CA -0.173 56.020 56.100 0.155 0.000 1.182 615 R CB 0.332 30.701 30.300 0.114 0.000 1.084 615 R HN 0.277 nan 8.270 nan 0.000 0.528 616 L N 0.101 121.442 121.223 0.198 0.000 2.431 616 L HA 0.393 4.731 4.340 -0.003 0.000 0.260 616 L C 0.435 177.462 176.870 0.262 0.000 1.098 616 L CA -0.466 54.486 54.840 0.185 0.000 0.800 616 L CB 1.474 43.624 42.059 0.153 0.000 1.210 616 L HN 0.700 nan 8.230 nan 0.000 0.465 617 S N -0.538 115.309 115.700 0.245 0.000 2.632 617 S HA 0.712 5.180 4.470 -0.003 0.000 0.289 617 S C -0.821 173.922 174.600 0.238 0.000 1.115 617 S CA -0.684 57.657 58.200 0.234 0.000 0.889 617 S CB 2.024 65.316 63.200 0.154 0.000 1.116 617 S HN 0.573 nan 8.310 nan 0.000 0.486 618 S N 0.833 116.628 115.700 0.157 0.000 2.547 618 S HA 0.812 5.280 4.470 -0.003 0.000 0.281 618 S C -0.770 173.821 174.600 -0.015 0.000 1.118 618 S CA -0.168 58.033 58.200 0.003 0.000 0.947 618 S CB 1.170 64.363 63.200 -0.012 0.000 1.053 618 S HN 1.443 nan 8.310 nan 0.000 0.482 619 T N 0.519 115.030 114.554 -0.072 0.000 2.896 619 T HA 0.625 4.974 4.350 -0.003 0.000 0.297 619 T C -0.507 174.162 174.700 -0.051 0.000 1.108 619 T CA -0.711 61.368 62.100 -0.035 0.000 1.004 619 T CB 1.272 70.128 68.868 -0.019 0.000 1.159 619 T HN 0.717 nan 8.240 nan 0.000 0.499 620 E N 1.336 121.523 120.200 -0.023 0.000 2.210 620 E HA -0.128 4.221 4.350 -0.003 0.000 0.201 620 E C -2.417 174.180 176.600 -0.004 0.000 1.339 620 E CA 0.129 56.520 56.400 -0.016 0.000 0.699 620 E CB -0.780 28.903 29.700 -0.029 0.000 1.126 620 E HN 0.579 nan 8.360 nan 0.000 0.355 621 P HA 0.125 nan 4.420 nan 0.000 0.285 621 P C -0.568 176.747 177.300 0.025 0.000 1.285 621 P CA -0.634 62.488 63.100 0.037 0.000 0.854 621 P CB 0.679 32.439 31.700 0.100 0.000 1.180 622 N N 1.158 119.893 118.700 0.059 0.000 2.402 622 N HA 0.055 4.794 4.740 -0.003 0.000 0.252 622 N C 0.134 175.719 175.510 0.125 0.000 1.118 622 N CA -0.036 53.058 53.050 0.074 0.000 0.945 622 N CB -0.593 37.956 38.487 0.102 0.000 1.147 622 N HN 0.143 nan 8.380 nan 0.000 0.495 623 L N 2.939 124.210 121.223 0.080 0.000 2.611 623 L HA 0.210 4.549 4.340 -0.003 0.000 0.229 623 L C 1.421 178.399 176.870 0.180 0.000 1.137 623 L CA 0.708 55.617 54.840 0.115 0.000 0.901 623 L CB -0.441 41.631 42.059 0.022 0.000 1.098 623 L HN 0.640 nan 8.230 nan 0.000 0.456 624 Q N -0.185 119.713 119.800 0.163 0.000 2.282 624 Q HA 0.134 4.472 4.340 -0.003 0.000 0.206 624 Q C 0.377 176.477 176.000 0.167 0.000 0.878 624 Q CA 0.053 55.944 55.803 0.146 0.000 0.944 624 Q CB 0.395 29.200 28.738 0.110 0.000 1.100 624 Q HN 0.467 nan 8.270 nan 0.000 0.509 625 N N -0.249 118.556 118.700 0.176 0.000 2.517 625 N HA 0.070 4.808 4.740 -0.003 0.000 0.285 625 N C -0.631 174.940 175.510 0.101 0.000 1.528 625 N CA -0.212 52.938 53.050 0.166 0.000 0.892 625 N CB 0.350 38.967 38.487 0.216 0.000 1.356 625 N HN -0.071 nan 8.380 nan 0.000 0.495 626 I N 1.598 122.151 120.570 -0.029 0.000 2.556 626 I HA 0.276 4.444 4.170 -0.003 0.000 0.284 626 I C -1.804 174.059 176.117 -0.423 0.000 1.114 626 I CA -1.901 59.223 61.300 -0.293 0.000 1.418 626 I CB 0.079 37.852 38.000 -0.379 0.000 1.394 626 I HN -0.049 nan 8.210 nan 0.000 0.552 627 P HA 0.107 nan 4.420 nan 0.000 0.266 627 P C 0.547 177.667 177.300 -0.300 0.000 1.193 627 P CA 0.421 63.285 63.100 -0.393 0.000 0.770 627 P CB 1.087 32.533 31.700 -0.423 0.000 0.836 628 I N 0.977 121.427 120.570 -0.200 0.000 5.251 628 I HA 0.094 4.262 4.170 -0.003 0.000 0.340 628 I C 1.703 177.756 176.117 -0.107 0.000 1.201 628 I CA 0.030 61.223 61.300 -0.179 0.000 1.500 628 I CB 0.363 38.242 38.000 -0.201 0.000 1.636 628 I HN 0.024 nan 8.210 nan 0.000 0.561 629 R N 0.697 121.156 120.500 -0.070 0.000 2.073 629 R HA 0.051 4.389 4.340 -0.003 0.000 0.234 629 R C -0.048 176.235 176.300 -0.028 0.000 1.134 629 R CA 1.176 57.254 56.100 -0.036 0.000 0.952 629 R CB -0.160 30.136 30.300 -0.008 0.000 0.850 629 R HN 0.088 nan 8.270 nan 0.000 0.433 630 L N 0.893 122.102 121.223 -0.022 0.000 2.307 630 L HA 0.133 4.471 4.340 -0.003 0.000 0.282 630 L C 1.181 178.048 176.870 -0.004 0.000 1.051 630 L CA 0.002 54.838 54.840 -0.005 0.000 0.804 630 L CB 1.401 43.468 42.059 0.013 0.000 1.197 630 L HN 0.028 nan 8.230 nan 0.000 0.431 631 E N 1.914 122.120 120.200 0.009 0.000 2.118 631 E HA -0.230 4.118 4.350 -0.003 0.000 0.195 631 E C 1.415 178.038 176.600 0.038 0.000 0.992 631 E CA 1.724 58.145 56.400 0.035 0.000 0.804 631 E CB 0.374 30.096 29.700 0.037 0.000 0.741 631 E HN 0.650 nan 8.360 nan 0.000 0.458 632 E N -0.864 119.353 120.200 0.028 0.000 2.085 632 E HA -0.094 4.254 4.350 -0.003 0.000 0.194 632 E C 2.031 178.632 176.600 0.003 0.000 0.994 632 E CA 1.396 57.810 56.400 0.025 0.000 0.801 632 E CB -0.594 29.140 29.700 0.056 0.000 0.743 632 E HN 0.407 nan 8.360 nan 0.000 0.453 633 G N 0.269 109.062 108.800 -0.011 0.000 2.453 633 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.215 633 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.215 633 G C 1.508 176.361 174.900 -0.078 0.000 1.147 633 G CA 0.261 45.327 45.100 -0.057 0.000 0.802 633 G HN 0.090 nan 8.290 nan 0.000 0.535 634 R N 0.808 121.284 120.500 -0.040 0.000 2.139 634 R HA -0.074 4.264 4.340 -0.003 0.000 0.243 634 R C 2.197 178.569 176.300 0.120 0.000 1.145 634 R CA 1.286 57.382 56.100 -0.007 0.000 0.976 634 R CB -0.126 30.191 30.300 0.029 0.000 0.866 634 R HN 0.182 nan 8.270 nan 0.000 0.449 635 K N 0.377 120.814 120.400 0.062 0.000 2.281 635 K HA -0.131 4.187 4.320 -0.003 0.000 0.203 635 K C 1.906 178.468 176.600 -0.064 0.000 1.046 635 K CA 0.756 56.980 56.287 -0.106 0.000 0.938 635 K CB -0.086 32.320 32.500 -0.157 0.000 0.737 635 K HN 0.298 nan 8.250 nan 0.000 0.458 636 I N 1.289 121.853 120.570 -0.011 0.000 2.315 636 I HA -0.267 3.902 4.170 -0.003 0.000 0.251 636 I C 2.017 178.231 176.117 0.162 0.000 1.125 636 I CA 1.385 62.710 61.300 0.043 0.000 1.392 636 I CB -0.706 37.307 38.000 0.022 0.000 1.065 636 I HN 0.210 nan 8.210 nan 0.000 0.424 637 R N 0.341 120.928 120.500 0.146 0.000 2.241 637 R HA -0.153 4.185 4.340 -0.003 0.000 0.224 637 R C 2.014 178.536 176.300 0.371 0.000 1.101 637 R CA 0.630 56.893 56.100 0.271 0.000 0.995 637 R CB -0.204 30.057 30.300 -0.065 0.000 0.870 637 R HN 0.535 nan 8.270 nan 0.000 0.463 638 Q N -0.120 119.780 119.800 0.167 0.000 2.291 638 Q HA -0.031 4.307 4.340 -0.003 0.000 0.205 638 Q C 1.817 177.871 176.000 0.091 0.000 0.970 638 Q CA 1.203 57.053 55.803 0.079 0.000 0.876 638 Q CB 0.150 28.795 28.738 -0.155 0.000 0.935 638 Q HN 0.340 nan 8.270 nan 0.000 0.455 639 A N -0.191 122.667 122.820 0.062 0.000 2.208 639 A HA 0.034 4.352 4.320 -0.003 0.000 0.209 639 A C 0.035 177.511 177.584 -0.181 0.000 1.161 639 A CA 0.176 52.156 52.037 -0.094 0.000 0.782 639 A CB 0.088 18.961 19.000 -0.212 0.000 0.816 639 A HN 0.170 nan 8.150 nan 0.000 0.477 640 F N 0.537 120.600 119.950 0.189 0.000 2.371 640 F HA 0.459 4.984 4.527 -0.003 0.000 0.363 640 F C 0.332 176.242 175.800 0.184 0.000 1.122 640 F CA -0.592 57.539 58.000 0.218 0.000 1.129 640 F CB 1.450 40.704 39.000 0.424 0.000 1.173 640 F HN 0.060 nan 8.300 nan 0.000 0.489 641 V N 1.671 121.713 119.914 0.213 0.000 3.113 641 V HA 0.772 4.890 4.120 -0.003 0.000 0.316 641 V C -2.828 173.343 176.094 0.127 0.000 1.125 641 V CA -3.220 59.176 62.300 0.160 0.000 1.026 641 V CB 1.854 33.730 31.823 0.088 0.000 1.080 641 V HN 0.320 nan 8.190 nan 0.000 0.444 642 P HA 0.235 nan 4.420 nan 0.000 0.272 642 P C 0.683 177.992 177.300 0.015 0.000 1.223 642 P CA 0.214 63.390 63.100 0.127 0.000 0.784 642 P CB 0.850 32.679 31.700 0.216 0.000 0.923 643 S N -0.235 115.425 115.700 -0.066 0.000 2.527 643 S HA 0.053 4.522 4.470 -0.003 0.000 0.222 643 S C 0.413 174.813 174.600 -0.333 0.000 0.985 643 S CA 0.387 58.479 58.200 -0.180 0.000 0.921 643 S CB -0.347 62.742 63.200 -0.185 0.000 0.772 643 S HN 0.470 nan 8.310 nan 0.000 0.529 644 E N 0.643 120.542 120.200 -0.502 0.000 2.392 644 E HA 0.495 4.843 4.350 -0.003 0.000 0.269 644 E C -1.111 175.319 176.600 -0.282 0.000 0.924 644 E CA -0.804 55.222 56.400 -0.622 0.000 0.784 644 E CB 2.036 30.873 29.700 -1.439 0.000 1.292 644 E HN 0.074 nan 8.360 nan 0.000 0.447 645 S N 1.767 117.383 115.700 -0.140 0.000 2.549 645 S HA 0.017 4.485 4.470 -0.003 0.000 0.283 645 S C -0.269 174.445 174.600 0.190 0.000 1.320 645 S CA 0.079 58.296 58.200 0.028 0.000 1.058 645 S CB 0.102 63.317 63.200 0.024 0.000 0.882 645 S HN 0.613 nan 8.310 nan 0.000 0.498 646 D N 0.016 120.534 120.400 0.196 0.000 2.870 646 D HA -0.141 4.497 4.640 -0.003 0.000 0.228 646 D C -0.926 175.578 176.300 0.340 0.000 1.147 646 D CA 0.961 55.097 54.000 0.227 0.000 0.757 646 D CB -1.045 39.859 40.800 0.174 0.000 1.091 646 D HN 0.469 nan 8.370 nan 0.000 0.429 647 W N -0.025 121.283 121.300 0.013 0.000 2.655 647 W HA 0.738 5.397 4.660 -0.003 0.000 0.358 647 W C 0.545 177.085 176.519 0.036 0.000 1.100 647 W CA -0.451 56.894 57.345 0.002 0.000 1.195 647 W CB 0.791 30.241 29.460 -0.016 0.000 1.403 647 W HN -0.169 nan 8.180 nan 0.000 0.589 648 L N 2.611 123.961 121.223 0.212 0.000 2.359 648 L HA 0.496 4.835 4.340 -0.003 0.000 0.256 648 L C -0.726 176.269 176.870 0.209 0.000 1.026 648 L CA -1.376 53.589 54.840 0.209 0.000 0.828 648 L CB 1.747 43.932 42.059 0.210 0.000 1.406 648 L HN -0.007 nan 8.230 nan 0.000 0.413 649 I N 1.425 122.137 120.570 0.236 0.000 2.365 649 I HA 0.274 4.443 4.170 -0.003 0.000 0.291 649 I C -0.650 175.638 176.117 0.284 0.000 1.004 649 I CA 0.025 61.452 61.300 0.213 0.000 1.311 649 I CB 0.949 39.065 38.000 0.193 0.000 1.401 649 I HN 0.334 nan 8.210 nan 0.000 0.491 650 F N 5.871 125.875 119.950 0.089 0.000 2.477 650 F HA 0.711 5.237 4.527 -0.003 0.000 0.335 650 F C -0.355 175.502 175.800 0.095 0.000 1.130 650 F CA -0.591 57.481 58.000 0.120 0.000 0.948 650 F CB 1.418 40.418 39.000 0.000 0.000 1.154 650 F HN 0.501 nan 8.300 nan 0.000 0.439 651 A N 4.866 127.537 122.820 -0.249 0.000 2.330 651 A HA 0.886 5.205 4.320 -0.003 0.000 0.313 651 A C -1.331 176.150 177.584 -0.171 0.000 1.124 651 A CA -0.324 51.672 52.037 -0.069 0.000 0.774 651 A CB 0.781 19.845 19.000 0.107 0.000 1.198 651 A HN 1.155 nan 8.150 nan 0.000 0.465 652 A N 3.307 126.118 122.820 -0.016 0.000 2.330 652 A HA 0.752 5.070 4.320 -0.003 0.000 0.313 652 A C -0.957 176.610 177.584 -0.028 0.000 1.124 652 A CA -0.530 51.505 52.037 -0.003 0.000 0.774 652 A CB 0.824 19.888 19.000 0.105 0.000 1.198 652 A HN 0.888 nan 8.150 nan 0.000 0.465 653 D N 1.444 121.822 120.400 -0.037 0.000 2.738 653 D HA 0.398 5.036 4.640 -0.003 0.000 0.237 653 D C -1.287 174.982 176.300 -0.052 0.000 1.123 653 D CA -0.364 53.622 54.000 -0.022 0.000 0.856 653 D CB 0.897 41.738 40.800 0.069 0.000 1.552 653 D HN 0.342 nan 8.370 nan 0.000 0.480 654 Y N 0.512 120.834 120.300 0.036 0.000 2.425 654 Y HA 0.181 4.729 4.550 -0.003 0.000 0.331 654 Y C 1.369 177.275 175.900 0.010 0.000 1.157 654 Y CA 0.136 58.242 58.100 0.010 0.000 1.372 654 Y CB 1.154 39.606 38.460 -0.014 0.000 1.253 654 Y HN 0.323 nan 8.280 nan 0.000 0.536 655 S N 4.508 120.309 115.700 0.168 0.000 2.430 655 S HA 0.149 4.617 4.470 -0.003 0.000 0.289 655 S C -0.411 174.226 174.600 0.061 0.000 1.143 655 S CA -0.729 57.535 58.200 0.106 0.000 1.067 655 S CB 0.002 63.256 63.200 0.089 0.000 0.964 655 S HN 0.710 nan 8.310 nan 0.000 0.485 656 Q N 2.915 122.747 119.800 0.053 0.000 2.439 656 Q HA -0.219 4.119 4.340 -0.003 0.000 0.325 656 Q C 0.651 176.562 176.000 -0.148 0.000 1.372 656 Q CA 0.768 56.566 55.803 -0.009 0.000 0.909 656 Q CB -2.179 26.606 28.738 0.078 0.000 1.167 656 Q HN 0.919 nan 8.270 nan 0.000 0.418 657 I N -0.766 119.735 120.570 -0.115 0.000 2.286 657 I HA -0.272 3.897 4.170 -0.003 0.000 0.248 657 I C 2.048 178.019 176.117 -0.244 0.000 1.115 657 I CA 1.509 62.666 61.300 -0.239 0.000 1.392 657 I CB 0.235 38.032 38.000 -0.339 0.000 1.065 657 I HN 0.357 nan 8.210 nan 0.000 0.418 658 E N 0.221 120.321 120.200 -0.166 0.000 2.051 658 E HA -0.236 4.112 4.350 -0.003 0.000 0.192 658 E C 2.080 178.592 176.600 -0.146 0.000 0.991 658 E CA 1.058 57.373 56.400 -0.142 0.000 0.799 658 E CB -0.073 29.562 29.700 -0.108 0.000 0.748 658 E HN 0.323 nan 8.360 nan 0.000 0.449 659 L N 0.929 122.076 121.223 -0.126 0.000 2.093 659 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 659 L C 2.176 178.940 176.870 -0.176 0.000 1.085 659 L CA 1.542 56.362 54.840 -0.034 0.000 0.755 659 L CB -0.646 41.535 42.059 0.203 0.000 0.904 659 L HN 0.036 nan 8.230 nan 0.000 0.435 660 R N -1.627 118.525 120.500 -0.580 0.000 2.092 660 R HA -0.083 4.255 4.340 -0.003 0.000 0.231 660 R C 2.203 178.320 176.300 -0.304 0.000 1.119 660 R CA 0.970 56.625 56.100 -0.742 0.000 0.970 660 R CB -0.335 29.482 30.300 -0.805 0.000 0.864 660 R HN 0.167 nan 8.270 nan 0.000 0.440 661 V N 1.566 121.329 119.914 -0.252 0.000 2.343 661 V HA -0.227 3.892 4.120 -0.003 0.000 0.247 661 V C 2.285 178.313 176.094 -0.110 0.000 1.051 661 V CA 1.476 63.677 62.300 -0.166 0.000 1.036 661 V CB -0.413 31.305 31.823 -0.176 0.000 0.654 661 V HN 0.358 nan 8.190 nan 0.000 0.451 662 L N 0.021 121.164 121.223 -0.134 0.000 2.017 662 L HA -0.187 4.152 4.340 -0.003 0.000 0.208 662 L C 2.628 179.438 176.870 -0.100 0.000 1.073 662 L CA 2.070 56.810 54.840 -0.166 0.000 0.745 662 L CB -0.659 41.341 42.059 -0.099 0.000 0.894 662 L HN 0.385 nan 8.230 nan 0.000 0.432 663 A N -0.760 122.063 122.820 0.006 0.000 1.908 663 A HA -0.346 3.972 4.320 -0.003 0.000 0.218 663 A C 2.028 179.638 177.584 0.043 0.000 1.181 663 A CA 2.136 54.224 52.037 0.085 0.000 0.627 663 A CB -0.963 18.173 19.000 0.227 0.000 0.818 663 A HN 0.721 nan 8.150 nan 0.000 0.445 664 H N 0.693 119.721 119.070 -0.069 0.000 2.293 664 H HA -0.093 4.461 4.556 -0.003 0.000 0.300 664 H C 1.881 177.162 175.328 -0.078 0.000 1.082 664 H CA 2.208 58.215 56.048 -0.068 0.000 1.308 664 H CB -0.329 29.376 29.762 -0.094 0.000 1.375 664 H HN 0.532 nan 8.280 nan 0.000 0.495 665 I N -1.591 118.893 120.570 -0.142 0.000 2.315 665 I HA -0.004 4.165 4.170 -0.003 0.000 0.248 665 I C 2.333 178.327 176.117 -0.205 0.000 1.117 665 I CA 1.541 62.711 61.300 -0.215 0.000 1.404 665 I CB -0.577 37.291 38.000 -0.219 0.000 1.071 665 I HN 0.325 nan 8.210 nan 0.000 0.419 666 A N 0.475 123.164 122.820 -0.220 0.000 2.123 666 A HA -0.005 4.314 4.320 -0.003 0.000 0.214 666 A C 1.252 178.836 177.584 -0.001 0.000 1.152 666 A CA 0.526 52.531 52.037 -0.052 0.000 0.728 666 A CB -0.546 18.447 19.000 -0.010 0.000 0.814 666 A HN 0.620 nan 8.150 nan 0.000 0.464 667 E N 0.449 120.618 120.200 -0.052 0.000 2.360 667 E HA -0.190 4.158 4.350 -0.003 0.000 0.238 667 E C -0.581 176.037 176.600 0.031 0.000 1.186 667 E CA 0.636 57.017 56.400 -0.031 0.000 0.719 667 E CB -1.297 28.374 29.700 -0.049 0.000 1.236 667 E HN 0.736 nan 8.360 nan 0.000 0.386 668 D N 0.441 120.883 120.400 0.070 0.000 2.343 668 D HA -0.009 4.629 4.640 -0.003 0.000 0.255 668 D C 0.738 177.100 176.300 0.103 0.000 1.187 668 D CA -0.226 53.843 54.000 0.115 0.000 0.875 668 D CB 0.803 41.721 40.800 0.197 0.000 1.136 668 D HN 0.011 nan 8.370 nan 0.000 0.469 669 D N 3.284 123.723 120.400 0.066 0.000 2.123 669 D HA -0.196 4.442 4.640 -0.003 0.000 0.196 669 D C 1.501 177.830 176.300 0.048 0.000 0.992 669 D CA 0.970 54.996 54.000 0.044 0.000 0.833 669 D CB 0.011 40.818 40.800 0.013 0.000 0.954 669 D HN 0.481 nan 8.370 nan 0.000 0.455 670 N N 0.422 119.145 118.700 0.038 0.000 2.106 670 N HA -0.075 4.663 4.740 -0.003 0.000 0.188 670 N C 1.865 177.470 175.510 0.158 0.000 1.029 670 N CA 0.553 53.608 53.050 0.008 0.000 0.848 670 N CB -0.387 37.969 38.487 -0.219 0.000 1.007 670 N HN 0.134 nan 8.380 nan 0.000 0.423 671 L N -0.139 121.269 121.223 0.308 0.000 2.093 671 L HA -0.079 4.259 4.340 -0.003 0.000 0.208 671 L C 2.196 179.174 176.870 0.179 0.000 1.085 671 L CA 1.004 55.991 54.840 0.245 0.000 0.755 671 L CB -0.218 41.964 42.059 0.205 0.000 0.904 671 L HN 0.338 nan 8.230 nan 0.000 0.435 672 M N -0.815 118.890 119.600 0.176 0.000 2.132 672 M HA -0.240 4.238 4.480 -0.003 0.000 0.263 672 M C 2.067 178.446 176.300 0.131 0.000 1.065 672 M CA 1.686 57.091 55.300 0.175 0.000 1.122 672 M CB -0.235 32.435 32.600 0.117 0.000 1.365 672 M HN 0.136 nan 8.290 nan 0.000 0.411 673 E N 0.799 121.044 120.200 0.075 0.000 2.077 673 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 673 E C 1.778 178.385 176.600 0.011 0.000 0.989 673 E CA 1.825 58.248 56.400 0.038 0.000 0.800 673 E CB -0.167 29.541 29.700 0.012 0.000 0.746 673 E HN 0.390 nan 8.360 nan 0.000 0.452 674 A N -0.265 122.533 122.820 -0.037 0.000 1.908 674 A HA -0.145 4.173 4.320 -0.003 0.000 0.218 674 A C 2.030 179.493 177.584 -0.201 0.000 1.181 674 A CA 1.581 53.520 52.037 -0.162 0.000 0.627 674 A CB -0.916 17.914 19.000 -0.284 0.000 0.818 674 A HN 0.377 nan 8.150 nan 0.000 0.445 675 F N -0.451 119.510 119.950 0.019 0.000 2.367 675 F HA 0.042 4.568 4.527 -0.002 0.000 0.298 675 F C 2.430 178.237 175.800 0.012 0.000 1.094 675 F CA 1.012 59.017 58.000 0.008 0.000 1.409 675 F CB -0.341 38.661 39.000 0.003 0.000 1.064 675 F HN 0.102 nan 8.300 nan 0.000 0.528 676 R N -0.028 120.573 120.500 0.168 0.000 2.120 676 R HA -0.084 4.255 4.340 -0.003 0.000 0.234 676 R C 1.895 178.236 176.300 0.069 0.000 1.123 676 R CA 1.109 57.271 56.100 0.104 0.000 0.975 676 R CB -0.199 30.146 30.300 0.075 0.000 0.866 676 R HN 0.217 nan 8.270 nan 0.000 0.446 677 R N 0.236 120.762 120.500 0.043 0.000 2.310 677 R HA -0.023 4.316 4.340 -0.003 0.000 0.202 677 R C -0.014 176.302 176.300 0.026 0.000 0.933 677 R CA 0.281 56.394 56.100 0.021 0.000 1.054 677 R CB 0.063 30.359 30.300 -0.006 0.000 0.985 677 R HN 0.080 nan 8.270 nan 0.000 0.489 678 D N 1.009 121.444 120.400 0.059 0.000 2.751 678 D HA -0.169 4.470 4.640 -0.003 0.000 0.233 678 D C -0.569 175.743 176.300 0.021 0.000 1.149 678 D CA 0.566 54.614 54.000 0.082 0.000 0.682 678 D CB -1.030 39.815 40.800 0.076 0.000 1.068 678 D HN 0.197 nan 8.370 nan 0.000 0.429 679 L N -0.171 121.023 121.223 -0.048 0.000 2.476 679 L HA 0.142 4.481 4.340 -0.003 0.000 0.264 679 L C 1.230 178.042 176.870 -0.096 0.000 1.224 679 L CA -0.146 54.648 54.840 -0.077 0.000 0.821 679 L CB 0.192 42.181 42.059 -0.116 0.000 1.101 679 L HN 0.119 nan 8.230 nan 0.000 0.488 680 D N 1.219 121.576 120.400 -0.073 0.000 2.338 680 D HA 0.080 4.718 4.640 -0.003 0.000 0.255 680 D C 0.819 177.027 176.300 -0.153 0.000 1.237 680 D CA -0.299 53.655 54.000 -0.077 0.000 0.883 680 D CB 1.043 41.829 40.800 -0.023 0.000 1.087 680 D HN 0.382 nan 8.370 nan 0.000 0.485 681 I N 2.869 123.272 120.570 -0.278 0.000 2.493 681 I HA -0.175 3.994 4.170 -0.003 0.000 0.254 681 I C 1.880 177.870 176.117 -0.212 0.000 1.160 681 I CA 0.749 61.845 61.300 -0.340 0.000 1.445 681 I CB -0.569 37.169 38.000 -0.437 0.000 1.086 681 I HN 0.365 nan 8.210 nan 0.000 0.433 682 H N 0.763 119.832 119.070 -0.002 0.000 2.395 682 H HA 0.021 4.575 4.556 -0.003 0.000 0.299 682 H C 2.304 177.637 175.328 0.007 0.000 1.070 682 H CA 1.783 57.839 56.048 0.013 0.000 1.356 682 H CB -0.680 29.102 29.762 0.033 0.000 1.401 682 H HN 0.315 nan 8.280 nan 0.000 0.524 683 T N 1.088 115.698 114.554 0.093 0.000 2.777 683 T HA -0.122 4.226 4.350 -0.003 0.000 0.266 683 T C 2.106 176.826 174.700 0.032 0.000 1.040 683 T CA 1.652 63.789 62.100 0.060 0.000 1.141 683 T CB 0.109 68.998 68.868 0.034 0.000 0.868 683 T HN 0.200 nan 8.240 nan 0.000 0.444 684 K N 1.286 121.684 120.400 -0.003 0.000 2.057 684 K HA -0.057 4.261 4.320 -0.003 0.000 0.207 684 K C 2.177 178.801 176.600 0.040 0.000 1.049 684 K CA 1.722 58.005 56.287 -0.006 0.000 0.931 684 K CB -0.890 31.579 32.500 -0.052 0.000 0.714 684 K HN 0.194 nan 8.250 nan 0.000 0.440 685 T N 0.404 114.999 114.554 0.068 0.000 2.821 685 T HA -0.047 4.302 4.350 -0.003 0.000 0.267 685 T C 1.821 176.499 174.700 -0.036 0.000 1.046 685 T CA 1.263 63.432 62.100 0.115 0.000 1.139 685 T CB -0.470 68.476 68.868 0.129 0.000 0.871 685 T HN 0.404 nan 8.240 nan 0.000 0.454 686 A N 1.423 124.223 122.820 -0.033 0.000 1.902 686 A HA -0.049 4.269 4.320 -0.003 0.000 0.217 686 A C 2.337 179.912 177.584 -0.015 0.000 1.181 686 A CA 1.484 53.487 52.037 -0.056 0.000 0.623 686 A CB -0.705 18.397 19.000 0.169 0.000 0.818 686 A HN 0.433 nan 8.150 nan 0.000 0.443 687 M N -0.583 119.027 119.600 0.016 0.000 2.080 687 M HA -0.198 4.281 4.480 -0.003 0.000 0.260 687 M C 1.584 177.859 176.300 -0.042 0.000 1.068 687 M CA 1.898 57.205 55.300 0.011 0.000 1.109 687 M CB -0.484 32.112 32.600 -0.006 0.000 1.342 687 M HN 0.348 nan 8.290 nan 0.000 0.405 688 D N 0.354 120.698 120.400 -0.095 0.000 2.091 688 D HA -0.084 4.555 4.640 -0.003 0.000 0.199 688 D C 1.852 178.040 176.300 -0.187 0.000 0.980 688 D CA 1.412 55.315 54.000 -0.163 0.000 0.831 688 D CB -0.410 40.237 40.800 -0.255 0.000 0.987 688 D HN 0.530 nan 8.370 nan 0.000 0.460 689 I N -2.387 118.015 120.570 -0.281 0.000 2.546 689 I HA -0.109 4.060 4.170 -0.003 0.000 0.255 689 I C 1.095 177.006 176.117 -0.342 0.000 1.163 689 I CA 1.181 62.251 61.300 -0.384 0.000 1.457 689 I CB -0.271 37.371 38.000 -0.598 0.000 1.092 689 I HN -0.232 nan 8.210 nan 0.000 0.434 690 F N 1.418 121.333 119.950 -0.059 0.000 2.695 690 F HA 0.319 4.844 4.527 -0.003 0.000 0.303 690 F C 0.554 176.337 175.800 -0.029 0.000 1.091 690 F CA -0.824 57.147 58.000 -0.049 0.000 1.300 690 F CB -0.804 38.155 39.000 -0.069 0.000 1.071 690 F HN 0.112 nan 8.300 nan 0.000 0.578 691 Q N 0.526 120.376 119.800 0.083 0.000 2.447 691 Q HA -0.112 4.226 4.340 -0.003 0.000 0.348 691 Q C -0.697 175.334 176.000 0.052 0.000 1.421 691 Q CA 0.662 56.488 55.803 0.039 0.000 0.978 691 Q CB -1.284 27.474 28.738 0.033 0.000 1.191 691 Q HN 0.321 nan 8.270 nan 0.000 0.371 692 V N -2.988 116.958 119.914 0.053 0.000 3.159 692 V HA 0.913 5.031 4.120 -0.003 0.000 0.308 692 V C 0.325 176.433 176.094 0.023 0.000 1.190 692 V CA -0.482 61.843 62.300 0.042 0.000 1.037 692 V CB 2.317 34.176 31.823 0.060 0.000 1.060 692 V HN 0.410 nan 8.190 nan 0.000 0.437 693 S N 0.048 115.756 115.700 0.013 0.000 2.624 693 S HA 0.287 4.756 4.470 -0.003 0.000 0.263 693 S C 0.971 175.577 174.600 0.010 0.000 1.287 693 S CA 0.605 58.808 58.200 0.005 0.000 0.990 693 S CB 1.020 64.220 63.200 0.000 0.000 0.950 693 S HN 1.115 nan 8.310 nan 0.000 0.561 694 E N 0.378 120.580 120.200 0.004 0.000 2.118 694 E HA -0.249 4.100 4.350 -0.003 0.000 0.195 694 E C 0.927 177.533 176.600 0.009 0.000 0.992 694 E CA 1.623 58.027 56.400 0.008 0.000 0.804 694 E CB -0.286 29.415 29.700 0.001 0.000 0.741 694 E HN 0.744 nan 8.360 nan 0.000 0.458 695 D N 0.542 120.945 120.400 0.005 0.000 2.149 695 D HA -0.173 4.466 4.640 -0.003 0.000 0.198 695 D C 1.321 177.624 176.300 0.004 0.000 0.990 695 D CA 1.403 55.405 54.000 0.003 0.000 0.839 695 D CB -0.065 40.735 40.800 0.000 0.000 0.948 695 D HN 0.512 nan 8.370 nan 0.000 0.460 696 E N 0.226 120.430 120.200 0.007 0.000 2.465 696 E HA 0.022 4.370 4.350 -0.003 0.000 0.191 696 E C 0.565 177.172 176.600 0.011 0.000 1.053 696 E CA -0.125 56.279 56.400 0.006 0.000 0.869 696 E CB 0.224 29.928 29.700 0.006 0.000 0.977 696 E HN 0.100 nan 8.360 nan 0.000 0.483 697 V N 1.615 121.543 119.914 0.023 0.000 2.461 697 V HA 0.238 4.356 4.120 -0.003 0.000 0.275 697 V C 0.138 176.241 176.094 0.015 0.000 1.047 697 V CA -0.246 62.076 62.300 0.036 0.000 0.955 697 V CB 0.983 32.849 31.823 0.070 0.000 0.988 697 V HN 0.270 nan 8.190 nan 0.000 0.471 698 T N 4.064 118.615 114.554 -0.006 0.000 2.881 698 T HA 0.541 4.889 4.350 -0.003 0.000 0.278 698 T C -1.720 172.973 174.700 -0.012 0.000 0.982 698 T CA -1.518 60.571 62.100 -0.018 0.000 0.989 698 T CB 1.166 70.007 68.868 -0.044 0.000 1.058 698 T HN 0.503 nan 8.240 nan 0.000 0.529 699 P HA -0.084 nan 4.420 nan 0.000 0.216 699 P C 1.412 178.701 177.300 -0.018 0.000 1.150 699 P CA 0.915 64.009 63.100 -0.010 0.000 0.837 699 P CB -0.043 31.649 31.700 -0.014 0.000 0.786 700 N N -1.185 117.495 118.700 -0.035 0.000 2.166 700 N HA -0.108 4.630 4.740 -0.003 0.000 0.186 700 N C 1.644 177.124 175.510 -0.051 0.000 1.019 700 N CA 1.285 54.308 53.050 -0.045 0.000 0.856 700 N CB -0.595 37.856 38.487 -0.061 0.000 0.993 700 N HN 0.042 nan 8.380 nan 0.000 0.426 701 M N -0.409 119.149 119.600 -0.071 0.000 2.117 701 M HA -0.118 4.361 4.480 -0.003 0.000 0.262 701 M C 2.299 178.691 176.300 0.154 0.000 1.065 701 M CA 1.213 56.497 55.300 -0.027 0.000 1.114 701 M CB -0.199 32.384 32.600 -0.029 0.000 1.361 701 M HN 0.138 nan 8.290 nan 0.000 0.408 702 R N 0.442 120.991 120.500 0.082 0.000 2.073 702 R HA -0.173 4.166 4.340 -0.003 0.000 0.234 702 R C 2.337 178.646 176.300 0.015 0.000 1.134 702 R CA 1.724 57.869 56.100 0.075 0.000 0.952 702 R CB -0.237 30.098 30.300 0.058 0.000 0.850 702 R HN 0.265 nan 8.270 nan 0.000 0.433 703 R N 0.416 120.906 120.500 -0.017 0.000 2.091 703 R HA -0.189 4.149 4.340 -0.003 0.000 0.238 703 R C 2.138 178.393 176.300 -0.075 0.000 1.136 703 R CA 2.096 58.153 56.100 -0.072 0.000 0.959 703 R CB -0.104 30.164 30.300 -0.055 0.000 0.856 703 R HN 0.419 nan 8.270 nan 0.000 0.437 704 Q N -0.548 119.255 119.800 0.005 0.000 2.083 704 Q HA -0.055 4.283 4.340 -0.003 0.000 0.198 704 Q C 2.181 178.174 176.000 -0.012 0.000 0.969 704 Q CA 1.258 57.086 55.803 0.041 0.000 0.838 704 Q CB -0.031 28.783 28.738 0.126 0.000 0.900 704 Q HN 0.449 nan 8.270 nan 0.000 0.436 705 A N 1.826 124.652 122.820 0.011 0.000 1.933 705 A HA -0.239 4.080 4.320 -0.003 0.000 0.218 705 A C 2.038 179.593 177.584 -0.048 0.000 1.175 705 A CA 1.712 53.713 52.037 -0.060 0.000 0.628 705 A CB -0.427 18.567 19.000 -0.009 0.000 0.814 705 A HN 0.240 nan 8.150 nan 0.000 0.444 706 K N -0.209 120.102 120.400 -0.149 0.000 2.057 706 K HA -0.086 4.232 4.320 -0.003 0.000 0.207 706 K C 2.080 178.493 176.600 -0.311 0.000 1.049 706 K CA 1.325 57.347 56.287 -0.441 0.000 0.931 706 K CB -0.356 31.717 32.500 -0.713 0.000 0.714 706 K HN 0.344 nan 8.250 nan 0.000 0.440 707 A N 0.534 123.185 122.820 -0.282 0.000 1.972 707 A HA -0.083 4.235 4.320 -0.003 0.000 0.219 707 A C 2.199 179.736 177.584 -0.079 0.000 1.169 707 A CA 1.493 53.390 52.037 -0.233 0.000 0.635 707 A CB -0.490 18.432 19.000 -0.129 0.000 0.810 707 A HN 0.186 nan 8.150 nan 0.000 0.446 708 V N 0.822 120.695 119.914 -0.070 0.000 2.358 708 V HA -0.231 3.887 4.120 -0.003 0.000 0.246 708 V C 2.290 178.273 176.094 -0.185 0.000 1.047 708 V CA 2.048 64.280 62.300 -0.115 0.000 1.035 708 V CB -0.911 30.830 31.823 -0.135 0.000 0.658 708 V HN 0.538 nan 8.190 nan 0.000 0.452 709 N N -0.111 118.546 118.700 -0.072 0.000 2.149 709 N HA -0.146 4.593 4.740 -0.003 0.000 0.188 709 N C 1.642 177.130 175.510 -0.038 0.000 1.019 709 N CA 1.444 54.473 53.050 -0.035 0.000 0.857 709 N CB -0.433 38.184 38.487 0.218 0.000 0.997 709 N HN 0.396 nan 8.380 nan 0.000 0.426 710 F N 0.911 120.688 119.950 -0.289 0.000 2.134 710 F HA 0.001 4.527 4.527 -0.002 0.000 0.299 710 F C 2.532 177.981 175.800 -0.586 0.000 1.097 710 F CA 1.109 58.799 58.000 -0.517 0.000 1.264 710 F CB -1.068 37.646 39.000 -0.476 0.000 1.001 710 F HN 0.067 nan 8.300 nan 0.000 0.479 711 G N 0.124 108.857 108.800 -0.112 0.000 2.422 711 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.218 711 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.218 711 G C 1.760 176.610 174.900 -0.084 0.000 1.146 711 G CA 0.657 45.726 45.100 -0.052 0.000 0.769 711 G HN 0.204 nan 8.290 nan 0.000 0.547 712 I N 0.795 121.238 120.570 -0.212 0.000 2.286 712 I HA -0.093 4.075 4.170 -0.003 0.000 0.248 712 I C 2.846 178.928 176.117 -0.059 0.000 1.115 712 I CA 0.804 61.975 61.300 -0.215 0.000 1.392 712 I CB -0.778 36.925 38.000 -0.494 0.000 1.065 712 I HN 0.043 nan 8.210 nan 0.000 0.418 713 V N -0.239 119.611 119.914 -0.107 0.000 2.488 713 V HA -0.230 3.888 4.120 -0.003 0.000 0.246 713 V C 2.265 178.446 176.094 0.146 0.000 1.046 713 V CA 1.220 63.500 62.300 -0.033 0.000 1.053 713 V CB -0.624 31.104 31.823 -0.158 0.000 0.679 713 V HN 0.259 nan 8.190 nan 0.000 0.458 714 Y N 0.682 120.991 120.300 0.015 0.000 2.509 714 Y HA 0.369 4.918 4.550 -0.002 0.000 0.293 714 Y C 1.548 177.495 175.900 0.079 0.000 1.133 714 Y CA 0.252 58.382 58.100 0.050 0.000 1.283 714 Y CB -0.634 37.869 38.460 0.072 0.000 1.001 714 Y HN 0.337 nan 8.280 nan 0.000 0.555 715 G N 0.788 109.722 108.800 0.224 0.000 3.017 715 G HA2 -0.142 3.817 3.960 -0.003 0.000 0.680 715 G HA3 -0.142 3.817 3.960 -0.003 0.000 0.680 715 G C -0.785 174.203 174.900 0.147 0.000 1.179 715 G CA -0.784 44.419 45.100 0.172 0.000 1.142 715 G HN 0.110 nan 8.290 nan 0.000 0.489 716 I N 2.105 122.742 120.570 0.111 0.000 2.754 716 I HA 0.618 4.786 4.170 -0.003 0.000 0.285 716 I C 0.800 176.929 176.117 0.020 0.000 1.166 716 I CA 0.906 62.241 61.300 0.058 0.000 1.417 716 I CB 1.356 39.367 38.000 0.018 0.000 1.382 716 I HN 1.325 nan 8.210 nan 0.000 0.588 717 S N 3.798 119.455 115.700 -0.071 0.000 2.535 717 S HA 0.372 4.841 4.470 -0.003 0.000 0.272 717 S C 0.069 174.469 174.600 -0.333 0.000 1.149 717 S CA -0.382 57.630 58.200 -0.314 0.000 0.888 717 S CB 1.306 64.209 63.200 -0.495 0.000 1.110 717 S HN 0.636 nan 8.310 nan 0.000 0.463 718 D N 2.176 122.343 120.400 -0.387 0.000 2.144 718 D HA -0.188 4.450 4.640 -0.003 0.000 0.199 718 D C 1.585 177.828 176.300 -0.095 0.000 0.984 718 D CA 1.895 55.786 54.000 -0.181 0.000 0.834 718 D CB -0.968 39.774 40.800 -0.096 0.000 0.955 718 D HN 0.773 nan 8.370 nan 0.000 0.465 719 Y N 0.238 120.581 120.300 0.071 0.000 2.200 719 Y HA 0.225 4.773 4.550 -0.003 0.000 0.290 719 Y C 2.781 178.714 175.900 0.054 0.000 1.137 719 Y CA 0.708 58.842 58.100 0.056 0.000 1.163 719 Y CB -1.300 37.199 38.460 0.065 0.000 0.988 719 Y HN 0.036 nan 8.280 nan 0.000 0.518 720 G N 1.123 110.084 108.800 0.268 0.000 2.408 720 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.217 720 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.217 720 G C 1.552 176.530 174.900 0.131 0.000 1.150 720 G CA 1.126 46.351 45.100 0.208 0.000 0.776 720 G HN 0.401 nan 8.290 nan 0.000 0.542 721 L N 1.193 122.463 121.223 0.079 0.000 2.072 721 L HA 0.300 4.638 4.340 -0.003 0.000 0.205 721 L C 3.051 179.961 176.870 0.067 0.000 1.079 721 L CA 1.938 56.820 54.840 0.070 0.000 0.752 721 L CB -0.710 41.379 42.059 0.049 0.000 0.906 721 L HN 0.212 nan 8.230 nan 0.000 0.436 722 A N -1.012 121.840 122.820 0.053 0.000 1.883 722 A HA -0.278 4.040 4.320 -0.003 0.000 0.217 722 A C 2.309 179.927 177.584 0.056 0.000 1.186 722 A CA 1.930 53.990 52.037 0.037 0.000 0.624 722 A CB -0.771 18.256 19.000 0.045 0.000 0.822 722 A HN 0.604 nan 8.150 nan 0.000 0.444 723 Q N -0.332 119.518 119.800 0.083 0.000 2.050 723 Q HA -0.233 4.105 4.340 -0.003 0.000 0.202 723 Q C 2.051 178.093 176.000 0.069 0.000 0.980 723 Q CA 2.138 57.988 55.803 0.077 0.000 0.840 723 Q CB -0.402 28.391 28.738 0.093 0.000 0.898 723 Q HN 0.766 nan 8.270 nan 0.000 0.424 724 N N -0.145 118.601 118.700 0.077 0.000 2.120 724 N HA -0.111 4.627 4.740 -0.003 0.000 0.188 724 N C 1.641 177.178 175.510 0.045 0.000 1.024 724 N CA 1.065 54.153 53.050 0.064 0.000 0.852 724 N CB -0.119 38.410 38.487 0.069 0.000 1.003 724 N HN 0.191 nan 8.380 nan 0.000 0.424 725 L N -0.493 120.763 121.223 0.056 0.000 2.592 725 L HA 0.121 4.459 4.340 -0.003 0.000 0.227 725 L C 0.306 177.206 176.870 0.050 0.000 1.127 725 L CA -0.055 54.822 54.840 0.062 0.000 0.884 725 L CB -0.382 41.747 42.059 0.117 0.000 1.065 725 L HN 0.289 nan 8.230 nan 0.000 0.457 726 N N 1.497 120.222 118.700 0.043 0.000 2.727 726 N HA -0.208 4.531 4.740 -0.003 0.000 0.251 726 N C -0.563 174.961 175.510 0.024 0.000 1.040 726 N CA 0.793 53.865 53.050 0.036 0.000 0.712 726 N CB -1.061 37.448 38.487 0.038 0.000 0.912 726 N HN 0.586 nan 8.380 nan 0.000 0.545 727 I N -3.681 116.893 120.570 0.008 0.000 3.322 727 I HA 0.676 4.844 4.170 -0.003 0.000 0.313 727 I C 0.671 176.768 176.117 -0.033 0.000 1.129 727 I CA -0.893 60.390 61.300 -0.027 0.000 0.963 727 I CB 1.661 39.611 38.000 -0.082 0.000 1.273 727 I HN 0.160 nan 8.210 nan 0.000 0.473 728 S N 0.869 116.535 115.700 -0.056 0.000 2.645 728 S HA 0.363 4.832 4.470 -0.003 0.000 0.266 728 S C 0.770 175.344 174.600 -0.044 0.000 1.258 728 S CA -0.491 57.688 58.200 -0.036 0.000 0.990 728 S CB 1.486 64.665 63.200 -0.035 0.000 0.967 728 S HN 0.748 nan 8.310 nan 0.000 0.556 729 R N 1.180 121.675 120.500 -0.007 0.000 2.075 729 R HA 0.108 4.447 4.340 -0.003 0.000 0.232 729 R C 2.174 178.457 176.300 -0.027 0.000 1.126 729 R CA 1.442 57.546 56.100 0.007 0.000 0.963 729 R CB -0.603 29.731 30.300 0.058 0.000 0.858 729 R HN 0.654 nan 8.270 nan 0.000 0.435 730 K N 0.829 121.211 120.400 -0.029 0.000 2.097 730 K HA -0.155 4.163 4.320 -0.003 0.000 0.206 730 K C 1.993 178.543 176.600 -0.083 0.000 1.049 730 K CA 1.550 57.817 56.287 -0.035 0.000 0.933 730 K CB -0.053 32.434 32.500 -0.021 0.000 0.717 730 K HN 0.326 nan 8.250 nan 0.000 0.442 731 E N 0.328 120.441 120.200 -0.145 0.000 2.072 731 E HA -0.156 4.192 4.350 -0.003 0.000 0.191 731 E C 2.004 178.309 176.600 -0.493 0.000 0.985 731 E CA 0.970 57.190 56.400 -0.299 0.000 0.801 731 E CB -0.041 29.465 29.700 -0.322 0.000 0.750 731 E HN 0.306 nan 8.360 nan 0.000 0.452 732 A N 1.327 123.944 122.820 -0.338 0.000 1.902 732 A HA -0.123 4.195 4.320 -0.003 0.000 0.217 732 A C 2.373 179.905 177.584 -0.087 0.000 1.181 732 A CA 1.663 53.556 52.037 -0.240 0.000 0.623 732 A CB -0.651 18.292 19.000 -0.095 0.000 0.818 732 A HN 0.304 nan 8.150 nan 0.000 0.443 733 A N -0.324 122.462 122.820 -0.056 0.000 1.972 733 A HA -0.179 4.139 4.320 -0.003 0.000 0.219 733 A C 1.922 179.538 177.584 0.054 0.000 1.169 733 A CA 1.669 53.713 52.037 0.011 0.000 0.635 733 A CB -0.478 18.531 19.000 0.015 0.000 0.810 733 A HN 0.656 nan 8.150 nan 0.000 0.446 734 E N -1.057 119.158 120.200 0.025 0.000 2.072 734 E HA -0.126 4.223 4.350 -0.003 0.000 0.191 734 E C 1.700 178.449 176.600 0.250 0.000 0.985 734 E CA 0.928 57.391 56.400 0.105 0.000 0.801 734 E CB -0.249 29.494 29.700 0.072 0.000 0.750 734 E HN 0.616 nan 8.360 nan 0.000 0.452 735 F N 0.867 120.851 119.950 0.057 0.000 2.134 735 F HA -0.154 4.371 4.527 -0.003 0.000 0.299 735 F C 2.193 177.988 175.800 -0.010 0.000 1.097 735 F CA 0.822 58.843 58.000 0.035 0.000 1.264 735 F CB -0.758 38.266 39.000 0.040 0.000 1.001 735 F HN 0.017 nan 8.300 nan 0.000 0.479 736 I N -0.282 120.392 120.570 0.172 0.000 2.252 736 I HA -0.252 3.917 4.170 -0.003 0.000 0.245 736 I C 2.521 178.664 176.117 0.043 0.000 1.102 736 I CA 1.412 62.707 61.300 -0.009 0.000 1.385 736 I CB -0.498 37.502 38.000 -0.002 0.000 1.064 736 I HN 0.121 nan 8.210 nan 0.000 0.414 737 E N 1.211 121.510 120.200 0.165 0.000 2.077 737 E HA -0.235 4.114 4.350 -0.003 0.000 0.193 737 E C 2.368 179.078 176.600 0.183 0.000 0.989 737 E CA 1.077 57.611 56.400 0.224 0.000 0.800 737 E CB 0.084 29.888 29.700 0.173 0.000 0.746 737 E HN 0.338 nan 8.360 nan 0.000 0.452 738 R N -0.385 120.198 120.500 0.137 0.000 2.092 738 R HA -0.154 4.184 4.340 -0.003 0.000 0.231 738 R C 2.281 178.607 176.300 0.043 0.000 1.119 738 R CA 1.177 57.324 56.100 0.077 0.000 0.970 738 R CB -0.658 29.678 30.300 0.059 0.000 0.864 738 R HN 0.363 nan 8.270 nan 0.000 0.440 739 Y N 0.580 120.842 120.300 -0.064 0.000 2.114 739 Y HA -0.241 4.307 4.550 -0.003 0.000 0.284 739 Y C 1.883 177.831 175.900 0.081 0.000 1.143 739 Y CA 1.625 59.694 58.100 -0.050 0.000 1.135 739 Y CB -0.405 37.891 38.460 -0.272 0.000 0.980 739 Y HN -0.129 nan 8.280 nan 0.000 0.499 740 F N 0.866 121.000 119.950 0.306 0.000 2.333 740 F HA -0.110 4.415 4.527 -0.003 0.000 0.300 740 F C 2.223 178.051 175.800 0.046 0.000 1.083 740 F CA 1.320 59.444 58.000 0.207 0.000 1.395 740 F CB -0.700 38.425 39.000 0.209 0.000 1.056 740 F HN 0.217 nan 8.300 nan 0.000 0.529 741 E N -0.693 119.601 120.200 0.157 0.000 2.107 741 E HA -0.110 4.239 4.350 -0.003 0.000 0.191 741 E C 2.211 178.748 176.600 -0.105 0.000 0.982 741 E CA 1.283 57.704 56.400 0.035 0.000 0.809 741 E CB -0.113 29.598 29.700 0.019 0.000 0.756 741 E HN 0.193 nan 8.360 nan 0.000 0.459 742 S N -0.085 115.462 115.700 -0.255 0.000 2.470 742 S HA 0.041 4.509 4.470 -0.003 0.000 0.225 742 S C 0.220 174.259 174.600 -0.935 0.000 1.006 742 S CA 0.489 58.325 58.200 -0.606 0.000 0.934 742 S CB 0.191 62.917 63.200 -0.790 0.000 0.778 742 S HN 0.106 nan 8.310 nan 0.000 0.517 743 F N 1.436 121.236 119.950 -0.251 0.000 2.523 743 F HA 0.359 4.885 4.527 -0.002 0.000 0.322 743 F C -1.966 173.865 175.800 0.052 0.000 1.361 743 F CA -2.305 55.593 58.000 -0.170 0.000 1.151 743 F CB 1.123 39.873 39.000 -0.416 0.000 1.391 743 F HN -0.029 nan 8.300 nan 0.000 0.566 744 P HA -0.114 nan 4.420 nan 0.000 0.220 744 P C 1.720 179.098 177.300 0.130 0.000 1.148 744 P CA 1.364 64.536 63.100 0.120 0.000 0.803 744 P CB 0.343 32.068 31.700 0.041 0.000 0.782 745 G N 0.308 109.195 108.800 0.144 0.000 2.402 745 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.216 745 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.216 745 G C 1.709 176.732 174.900 0.204 0.000 1.162 745 G CA 0.483 45.667 45.100 0.139 0.000 0.777 745 G HN 0.162 nan 8.290 nan 0.000 0.539 746 V N 0.751 120.842 119.914 0.295 0.000 2.427 746 V HA -0.140 3.979 4.120 -0.003 0.000 0.248 746 V C 2.680 179.004 176.094 0.383 0.000 1.051 746 V CA 2.132 64.668 62.300 0.392 0.000 1.048 746 V CB -0.331 31.805 31.823 0.522 0.000 0.666 746 V HN 0.390 nan 8.190 nan 0.000 0.456 747 K N 0.220 120.794 120.400 0.291 0.000 2.032 747 K HA -0.240 4.079 4.320 -0.003 0.000 0.209 747 K C 2.450 178.964 176.600 -0.145 0.000 1.048 747 K CA 1.735 57.905 56.287 -0.195 0.000 0.927 747 K CB -0.211 32.139 32.500 -0.250 0.000 0.712 747 K HN 0.279 nan 8.250 nan 0.000 0.441 748 R N -0.165 120.329 120.500 -0.010 0.000 2.081 748 R HA -0.202 4.136 4.340 -0.003 0.000 0.235 748 R C 2.360 178.664 176.300 0.005 0.000 1.131 748 R CA 1.799 57.892 56.100 -0.011 0.000 0.960 748 R CB -0.479 29.837 30.300 0.027 0.000 0.856 748 R HN 0.365 nan 8.270 nan 0.000 0.436 749 Y N 0.675 120.975 120.300 -0.001 0.000 2.181 749 Y HA -0.200 4.349 4.550 -0.003 0.000 0.288 749 Y C 2.109 178.007 175.900 -0.003 0.000 1.146 749 Y CA 1.642 59.746 58.100 0.007 0.000 1.164 749 Y CB -0.128 38.354 38.460 0.037 0.000 0.982 749 Y HN -0.011 nan 8.280 nan 0.000 0.515 750 M N 0.623 120.111 119.600 -0.187 0.000 2.175 750 M HA -0.160 4.319 4.480 -0.003 0.000 0.264 750 M C 1.908 178.055 176.300 -0.255 0.000 1.063 750 M CA 1.616 56.766 55.300 -0.249 0.000 1.119 750 M CB -1.115 31.479 32.600 -0.011 0.000 1.377 750 M HN 0.436 nan 8.290 nan 0.000 0.415 751 E N 0.102 120.176 120.200 -0.210 0.000 2.047 751 E HA -0.157 4.191 4.350 -0.003 0.000 0.191 751 E C 1.856 178.354 176.600 -0.170 0.000 0.987 751 E CA 0.977 57.277 56.400 -0.168 0.000 0.799 751 E CB -0.183 29.432 29.700 -0.142 0.000 0.752 751 E HN 0.470 nan 8.360 nan 0.000 0.449 752 N N 1.038 119.628 118.700 -0.182 0.000 2.120 752 N HA -0.150 4.588 4.740 -0.003 0.000 0.188 752 N C 1.822 177.203 175.510 -0.216 0.000 1.024 752 N CA 0.720 53.672 53.050 -0.164 0.000 0.852 752 N CB -0.255 38.163 38.487 -0.115 0.000 1.003 752 N HN 0.095 nan 8.380 nan 0.000 0.424 753 I N 0.576 120.923 120.570 -0.372 0.000 2.394 753 I HA -0.139 4.029 4.170 -0.003 0.000 0.251 753 I C 1.862 177.839 176.117 -0.233 0.000 1.136 753 I CA 0.735 61.818 61.300 -0.362 0.000 1.425 753 I CB -0.177 37.422 38.000 -0.669 0.000 1.079 753 I HN -0.140 nan 8.210 nan 0.000 0.425 754 V N 0.223 120.012 119.914 -0.209 0.000 2.358 754 V HA -0.244 3.875 4.120 -0.003 0.000 0.246 754 V C 2.508 178.535 176.094 -0.112 0.000 1.047 754 V CA 1.778 63.997 62.300 -0.135 0.000 1.035 754 V CB -0.735 31.024 31.823 -0.107 0.000 0.658 754 V HN 0.464 nan 8.190 nan 0.000 0.452 755 Q N 0.219 119.952 119.800 -0.111 0.000 2.084 755 Q HA -0.234 4.104 4.340 -0.003 0.000 0.202 755 Q C 2.245 178.185 176.000 -0.101 0.000 0.978 755 Q CA 2.074 57.824 55.803 -0.089 0.000 0.844 755 Q CB -0.234 28.457 28.738 -0.079 0.000 0.898 755 Q HN 0.781 nan 8.270 nan 0.000 0.426 756 E N -0.624 119.501 120.200 -0.125 0.000 2.077 756 E HA -0.169 4.180 4.350 -0.003 0.000 0.193 756 E C 1.772 178.261 176.600 -0.186 0.000 0.989 756 E CA 1.063 57.375 56.400 -0.148 0.000 0.800 756 E CB -0.049 29.560 29.700 -0.152 0.000 0.746 756 E HN 0.360 nan 8.360 nan 0.000 0.452 757 A N 0.932 123.650 122.820 -0.169 0.000 1.933 757 A HA -0.216 4.103 4.320 -0.003 0.000 0.218 757 A C 2.030 179.544 177.584 -0.118 0.000 1.175 757 A CA 1.788 53.727 52.037 -0.163 0.000 0.628 757 A CB -0.321 18.611 19.000 -0.114 0.000 0.814 757 A HN 0.120 nan 8.150 nan 0.000 0.444 758 K N -0.688 119.658 120.400 -0.090 0.000 2.025 758 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 758 K C 2.460 179.026 176.600 -0.056 0.000 1.049 758 K CA 1.421 57.675 56.287 -0.056 0.000 0.933 758 K CB -0.174 32.299 32.500 -0.046 0.000 0.714 758 K HN 0.573 nan 8.250 nan 0.000 0.438 759 Q N 1.268 121.020 119.800 -0.079 0.000 2.020 759 Q HA -0.184 4.155 4.340 -0.003 0.000 0.202 759 Q C 1.569 177.520 176.000 -0.081 0.000 0.982 759 Q CA 1.789 57.549 55.803 -0.071 0.000 0.838 759 Q CB 0.142 28.833 28.738 -0.079 0.000 0.899 759 Q HN 0.226 nan 8.270 nan 0.000 0.423 760 K N -1.656 118.644 120.400 -0.166 0.000 2.211 760 K HA 0.056 4.375 4.320 -0.003 0.000 0.201 760 K C 1.176 177.711 176.600 -0.107 0.000 1.052 760 K CA 0.679 56.828 56.287 -0.230 0.000 0.973 760 K CB 0.375 32.508 32.500 -0.612 0.000 0.766 760 K HN 0.476 nan 8.250 nan 0.000 0.466 761 G N 0.718 109.465 108.800 -0.088 0.000 2.179 761 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.220 761 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.220 761 G C -0.184 174.833 174.900 0.195 0.000 0.990 761 G CA 0.383 45.559 45.100 0.128 0.000 0.646 761 G HN 0.366 nan 8.290 nan 0.000 0.517 762 Y N -1.976 118.288 120.300 -0.060 0.000 2.750 762 Y HA 0.740 5.289 4.550 -0.002 0.000 0.335 762 Y C -0.359 175.448 175.900 -0.155 0.000 1.252 762 Y CA -1.256 56.723 58.100 -0.202 0.000 1.064 762 Y CB 0.824 38.925 38.460 -0.597 0.000 1.321 762 Y HN 1.022 nan 8.280 nan 0.000 0.451 763 V N -0.855 119.040 119.914 -0.031 0.000 2.960 763 V HA 1.011 5.129 4.120 -0.003 0.000 0.315 763 V C -0.430 175.719 176.094 0.091 0.000 1.087 763 V CA -0.181 62.095 62.300 -0.039 0.000 0.982 763 V CB 1.316 33.117 31.823 -0.035 0.000 1.039 763 V HN 1.419 nan 8.190 nan 0.000 0.437 764 T N -0.774 113.830 114.554 0.083 0.000 2.887 764 T HA 0.831 5.180 4.350 -0.003 0.000 0.292 764 T C -0.019 174.716 174.700 0.059 0.000 1.087 764 T CA -0.008 62.150 62.100 0.097 0.000 1.009 764 T CB 1.716 70.687 68.868 0.172 0.000 1.203 764 T HN 1.491 nan 8.240 nan 0.000 0.518 765 T N -0.626 113.945 114.554 0.028 0.000 2.919 765 T HA 0.504 4.852 4.350 -0.003 0.000 0.282 765 T C 1.147 175.812 174.700 -0.059 0.000 1.020 765 T CA -0.943 61.151 62.100 -0.010 0.000 0.994 765 T CB 0.607 69.455 68.868 -0.034 0.000 1.180 765 T HN 0.292 nan 8.240 nan 0.000 0.566 766 L N -0.063 121.107 121.223 -0.088 0.000 2.051 766 L HA 0.058 4.397 4.340 -0.003 0.000 0.214 766 L C 1.967 178.640 176.870 -0.328 0.000 1.076 766 L CA 1.689 56.442 54.840 -0.145 0.000 0.758 766 L CB -1.205 40.774 42.059 -0.133 0.000 0.890 766 L HN 0.659 nan 8.230 nan 0.000 0.433 767 L N -0.927 120.118 121.223 -0.296 0.000 2.728 767 L HA 0.106 4.444 4.340 -0.003 0.000 0.235 767 L C 0.196 176.844 176.870 -0.370 0.000 1.197 767 L CA -0.136 54.477 54.840 -0.377 0.000 0.992 767 L CB -0.451 41.511 42.059 -0.161 0.000 1.263 767 L HN 0.418 nan 8.230 nan 0.000 0.484 768 H N -1.440 117.629 119.070 -0.001 0.000 3.132 768 H HA -0.165 4.390 4.556 -0.002 0.000 0.237 768 H C 0.932 176.241 175.328 -0.032 0.000 1.189 768 H CA 0.464 56.509 56.048 -0.006 0.000 1.129 768 H CB -1.248 28.512 29.762 -0.004 0.000 1.225 768 H HN 0.443 nan 8.280 nan 0.000 0.323 769 R N 1.710 122.220 120.500 0.017 0.000 2.643 769 R HA 0.327 4.665 4.340 -0.003 0.000 0.270 769 R C 0.797 177.068 176.300 -0.049 0.000 1.061 769 R CA -0.020 56.059 56.100 -0.035 0.000 1.107 769 R CB 0.763 31.031 30.300 -0.053 0.000 0.999 769 R HN 0.487 nan 8.270 nan 0.000 0.460 770 R N 2.040 122.466 120.500 -0.123 0.000 2.867 770 R HA 0.517 4.856 4.340 -0.003 0.000 0.268 770 R C -1.339 174.839 176.300 -0.204 0.000 1.014 770 R CA -1.104 54.897 56.100 -0.166 0.000 0.946 770 R CB 1.628 31.716 30.300 -0.354 0.000 1.208 770 R HN 0.580 nan 8.270 nan 0.000 0.477 771 R N 2.157 122.543 120.500 -0.191 0.000 2.510 771 R HA 0.258 4.596 4.340 -0.003 0.000 0.294 771 R C -1.581 174.637 176.300 -0.137 0.000 1.056 771 R CA -0.619 55.402 56.100 -0.132 0.000 0.918 771 R CB 1.173 31.436 30.300 -0.062 0.000 1.187 771 R HN 0.672 nan 8.270 nan 0.000 0.437 772 Y N 3.962 124.293 120.300 0.051 0.000 2.346 772 Y HA 0.257 4.805 4.550 -0.002 0.000 0.330 772 Y C 0.461 176.380 175.900 0.033 0.000 1.178 772 Y CA -0.149 58.004 58.100 0.088 0.000 1.331 772 Y CB 1.052 39.541 38.460 0.048 0.000 1.253 772 Y HN 0.400 nan 8.280 nan 0.000 0.529 773 L N 5.946 127.264 121.223 0.158 0.000 2.529 773 L HA 0.249 4.588 4.340 -0.003 0.000 0.246 773 L C -1.732 175.174 176.870 0.060 0.000 1.394 773 L CA -1.411 53.464 54.840 0.058 0.000 0.906 773 L CB 1.110 43.167 42.059 -0.003 0.000 1.170 773 L HN 0.513 nan 8.230 nan 0.000 0.501 774 P HA -0.179 nan 4.420 nan 0.000 0.216 774 P C 0.569 177.886 177.300 0.027 0.000 1.150 774 P CA 1.232 64.364 63.100 0.053 0.000 0.837 774 P CB 0.398 32.124 31.700 0.043 0.000 0.786 775 D N -0.486 119.922 120.400 0.013 0.000 2.384 775 D HA -0.067 4.571 4.640 -0.003 0.000 0.222 775 D C 1.804 178.105 176.300 0.003 0.000 0.976 775 D CA 0.347 54.353 54.000 0.009 0.000 0.915 775 D CB -0.737 40.065 40.800 0.003 0.000 0.896 775 D HN 0.254 nan 8.370 nan 0.000 0.523 776 I N 0.820 121.388 120.570 -0.003 0.000 2.916 776 I HA -0.172 3.997 4.170 -0.003 0.000 0.267 776 I C 1.462 177.576 176.117 -0.005 0.000 1.263 776 I CA 1.067 62.360 61.300 -0.012 0.000 1.471 776 I CB 0.064 38.050 38.000 -0.022 0.000 1.089 776 I HN 0.049 nan 8.210 nan 0.000 0.468 777 T N -3.526 111.031 114.554 0.006 0.000 3.069 777 T HA 0.099 4.447 4.350 -0.003 0.000 0.252 777 T C 0.906 175.618 174.700 0.019 0.000 1.053 777 T CA -0.177 61.930 62.100 0.012 0.000 0.964 777 T CB -0.081 68.796 68.868 0.014 0.000 1.005 777 T HN 0.149 nan 8.240 nan 0.000 0.532 778 S N 0.922 116.634 115.700 0.020 0.000 2.563 778 S HA 0.196 4.664 4.470 -0.003 0.000 0.284 778 S C 1.024 175.647 174.600 0.039 0.000 1.331 778 S CA -0.469 57.748 58.200 0.029 0.000 1.047 778 S CB 0.625 63.843 63.200 0.030 0.000 0.859 778 S HN 0.383 nan 8.310 nan 0.000 0.514 779 R N 2.196 122.724 120.500 0.047 0.000 2.317 779 R HA 0.253 4.591 4.340 -0.003 0.000 0.208 779 R C 0.329 176.679 176.300 0.083 0.000 0.914 779 R CA 0.002 56.138 56.100 0.061 0.000 1.060 779 R CB -0.087 30.243 30.300 0.050 0.000 1.015 779 R HN 0.574 nan 8.270 nan 0.000 0.498 780 N N 0.349 119.096 118.700 0.079 0.000 2.419 780 N HA -0.055 4.683 4.740 -0.003 0.000 0.264 780 N C 0.335 175.924 175.510 0.131 0.000 1.031 780 N CA -0.059 53.052 53.050 0.102 0.000 0.951 780 N CB 0.564 39.096 38.487 0.075 0.000 1.101 780 N HN -0.013 nan 8.380 nan 0.000 0.488 781 F N 5.336 125.311 119.950 0.041 0.000 2.095 781 F HA -0.187 4.338 4.527 -0.002 0.000 0.298 781 F C 1.643 177.484 175.800 0.069 0.000 1.104 781 F CA 1.579 59.612 58.000 0.056 0.000 1.232 781 F CB 0.030 39.061 39.000 0.051 0.000 0.987 781 F HN 0.524 nan 8.300 nan 0.000 0.475 782 N N 0.262 119.029 118.700 0.111 0.000 2.142 782 N HA -0.138 4.600 4.740 -0.003 0.000 0.186 782 N C 2.039 177.546 175.510 -0.006 0.000 1.023 782 N CA 1.660 54.713 53.050 0.006 0.000 0.852 782 N CB -0.690 37.828 38.487 0.052 0.000 0.998 782 N HN 0.243 nan 8.380 nan 0.000 0.424 783 V N 1.212 121.149 119.914 0.039 0.000 2.358 783 V HA -0.152 3.967 4.120 -0.003 0.000 0.246 783 V C 2.506 178.628 176.094 0.047 0.000 1.047 783 V CA 1.426 63.773 62.300 0.078 0.000 1.035 783 V CB -0.403 31.461 31.823 0.069 0.000 0.658 783 V HN 0.289 nan 8.190 nan 0.000 0.452 784 R N 0.029 120.516 120.500 -0.023 0.000 2.075 784 R HA -0.134 4.204 4.340 -0.003 0.000 0.232 784 R C 2.437 178.682 176.300 -0.092 0.000 1.126 784 R CA 1.790 57.858 56.100 -0.054 0.000 0.963 784 R CB -0.250 30.012 30.300 -0.063 0.000 0.858 784 R HN 0.493 nan 8.270 nan 0.000 0.435 785 S N 0.508 116.080 115.700 -0.213 0.000 2.382 785 S HA -0.118 4.350 4.470 -0.003 0.000 0.228 785 S C 1.409 176.056 174.600 0.078 0.000 1.027 785 S CA 0.907 59.000 58.200 -0.178 0.000 0.991 785 S CB -0.369 62.607 63.200 -0.374 0.000 0.823 785 S HN 0.321 nan 8.310 nan 0.000 0.469 786 F N 2.791 122.699 119.950 -0.069 0.000 2.134 786 F HA -0.039 4.487 4.527 -0.002 0.000 0.299 786 F C 2.423 178.216 175.800 -0.013 0.000 1.097 786 F CA 0.665 58.655 58.000 -0.016 0.000 1.264 786 F CB -1.223 37.772 39.000 -0.009 0.000 1.001 786 F HN 0.191 nan 8.300 nan 0.000 0.479 787 A N -0.036 122.807 122.820 0.039 0.000 1.933 787 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 787 A C 2.148 179.712 177.584 -0.033 0.000 1.175 787 A CA 1.634 53.628 52.037 -0.072 0.000 0.628 787 A CB -0.783 18.186 19.000 -0.051 0.000 0.814 787 A HN 0.522 nan 8.150 nan 0.000 0.444 788 E N -0.520 119.678 120.200 -0.004 0.000 2.110 788 E HA -0.177 4.172 4.350 -0.003 0.000 0.193 788 E C 2.303 178.917 176.600 0.025 0.000 0.988 788 E CA 0.995 57.390 56.400 -0.009 0.000 0.804 788 E CB -0.165 29.523 29.700 -0.019 0.000 0.745 788 E HN 0.533 nan 8.360 nan 0.000 0.458 789 R N 0.171 120.721 120.500 0.084 0.000 2.096 789 R HA -0.049 4.289 4.340 -0.003 0.000 0.235 789 R C 2.367 178.724 176.300 0.094 0.000 1.127 789 R CA 1.258 57.435 56.100 0.130 0.000 0.968 789 R CB -0.129 30.312 30.300 0.235 0.000 0.861 789 R HN 0.200 nan 8.270 nan 0.000 0.440 790 M N -0.332 119.285 119.600 0.029 0.000 2.175 790 M HA -0.105 4.374 4.480 -0.003 0.000 0.264 790 M C 2.455 178.749 176.300 -0.010 0.000 1.063 790 M CA 1.586 56.866 55.300 -0.033 0.000 1.119 790 M CB -0.212 32.294 32.600 -0.156 0.000 1.377 790 M HN 0.223 nan 8.290 nan 0.000 0.415 791 A N 0.216 123.025 122.820 -0.019 0.000 1.933 791 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 791 A C 2.120 179.704 177.584 -0.001 0.000 1.175 791 A CA 1.513 53.532 52.037 -0.030 0.000 0.628 791 A CB -0.529 18.433 19.000 -0.063 0.000 0.814 791 A HN 0.449 nan 8.150 nan 0.000 0.444 792 M N -0.863 118.754 119.600 0.028 0.000 2.123 792 M HA -0.101 4.378 4.480 -0.003 0.000 0.263 792 M C 2.272 178.684 176.300 0.186 0.000 1.069 792 M CA 1.620 56.978 55.300 0.097 0.000 1.133 792 M CB -0.399 32.265 32.600 0.107 0.000 1.356 792 M HN 0.642 nan 8.290 nan 0.000 0.415 793 N N -0.386 118.394 118.700 0.134 0.000 2.173 793 N HA -0.109 4.629 4.740 -0.003 0.000 0.184 793 N C 1.401 176.963 175.510 0.087 0.000 1.025 793 N CA 1.623 54.749 53.050 0.127 0.000 0.852 793 N CB 0.053 38.617 38.487 0.128 0.000 0.998 793 N HN 0.186 nan 8.380 nan 0.000 0.427 794 T N 1.850 116.438 114.554 0.058 0.000 2.624 794 T HA -0.094 4.254 4.350 -0.003 0.000 0.268 794 T C -0.990 173.733 174.700 0.038 0.000 1.041 794 T CA 1.653 63.772 62.100 0.031 0.000 1.159 794 T CB -1.195 67.675 68.868 0.004 0.000 0.863 794 T HN 0.395 nan 8.240 nan 0.000 0.434 795 P HA 0.043 nan 4.420 nan 0.000 0.221 795 P C 1.207 178.526 177.300 0.032 0.000 1.145 795 P CA 0.866 64.008 63.100 0.070 0.000 0.795 795 P CB -0.161 31.631 31.700 0.154 0.000 0.775 796 I N -1.199 119.393 120.570 0.037 0.000 2.270 796 I HA -0.161 4.007 4.170 -0.003 0.000 0.239 796 I C 2.686 178.787 176.117 -0.026 0.000 1.080 796 I CA 1.098 62.389 61.300 -0.015 0.000 1.383 796 I CB -0.641 37.357 38.000 -0.003 0.000 1.097 796 I HN -0.095 nan 8.210 nan 0.000 0.420 797 Q N 1.116 120.916 119.800 0.000 0.000 2.084 797 Q HA -0.163 4.175 4.340 -0.003 0.000 0.202 797 Q C 2.187 178.178 176.000 -0.016 0.000 0.978 797 Q CA 1.924 57.722 55.803 -0.008 0.000 0.844 797 Q CB -0.238 28.504 28.738 0.005 0.000 0.898 797 Q HN 0.566 nan 8.270 nan 0.000 0.426 798 G N -0.341 108.454 108.800 -0.009 0.000 2.418 798 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.217 798 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.217 798 G C 1.481 176.362 174.900 -0.033 0.000 1.158 798 G CA 0.872 45.965 45.100 -0.012 0.000 0.771 798 G HN 0.337 nan 8.290 nan 0.000 0.545 799 S N 0.932 116.603 115.700 -0.048 0.000 2.402 799 S HA 0.038 4.506 4.470 -0.003 0.000 0.229 799 S C 2.711 177.243 174.600 -0.112 0.000 1.021 799 S CA 1.051 59.202 58.200 -0.081 0.000 0.974 799 S CB -0.245 62.904 63.200 -0.085 0.000 0.800 799 S HN 0.569 nan 8.310 nan 0.000 0.484 800 A N 1.289 124.042 122.820 -0.111 0.000 1.969 800 A HA 0.219 4.537 4.320 -0.003 0.000 0.218 800 A C 2.277 179.802 177.584 -0.097 0.000 1.169 800 A CA 1.457 53.404 52.037 -0.151 0.000 0.635 800 A CB -0.791 18.132 19.000 -0.129 0.000 0.810 800 A HN 0.495 nan 8.150 nan 0.000 0.445 801 A N 0.123 122.919 122.820 -0.039 0.000 1.897 801 A HA -0.116 4.203 4.320 -0.003 0.000 0.215 801 A C 1.757 179.335 177.584 -0.010 0.000 1.181 801 A CA 1.702 53.743 52.037 0.007 0.000 0.620 801 A CB -0.495 18.527 19.000 0.037 0.000 0.821 801 A HN 0.418 nan 8.150 nan 0.000 0.443 802 D N 0.332 120.710 120.400 -0.036 0.000 2.104 802 D HA -0.151 4.487 4.640 -0.003 0.000 0.194 802 D C 1.860 178.126 176.300 -0.057 0.000 0.994 802 D CA 1.340 55.313 54.000 -0.045 0.000 0.830 802 D CB -0.395 40.361 40.800 -0.073 0.000 0.959 802 D HN 0.522 nan 8.370 nan 0.000 0.452 803 I N 0.625 121.136 120.570 -0.097 0.000 2.127 803 I HA -0.234 3.934 4.170 -0.003 0.000 0.241 803 I C 2.575 178.674 176.117 -0.030 0.000 1.075 803 I CA 0.799 62.031 61.300 -0.114 0.000 1.334 803 I CB -0.173 37.677 38.000 -0.251 0.000 1.040 803 I HN -0.033 nan 8.210 nan 0.000 0.405 804 I N 0.670 121.240 120.570 0.000 0.000 2.394 804 I HA -0.274 3.894 4.170 -0.003 0.000 0.251 804 I C 2.445 178.600 176.117 0.065 0.000 1.136 804 I CA 1.474 62.856 61.300 0.137 0.000 1.425 804 I CB -0.097 38.018 38.000 0.192 0.000 1.079 804 I HN 0.144 nan 8.210 nan 0.000 0.425 805 K N 0.536 120.948 120.400 0.021 0.000 2.057 805 K HA -0.242 4.077 4.320 -0.003 0.000 0.206 805 K C 2.160 178.759 176.600 -0.002 0.000 1.050 805 K CA 1.525 57.812 56.287 0.000 0.000 0.935 805 K CB -0.138 32.362 32.500 -0.001 0.000 0.715 805 K HN 0.223 nan 8.250 nan 0.000 0.439 806 K N 0.864 121.263 120.400 -0.002 0.000 2.097 806 K HA -0.098 4.221 4.320 -0.003 0.000 0.205 806 K C 2.039 178.642 176.600 0.005 0.000 1.050 806 K CA 1.128 57.411 56.287 -0.006 0.000 0.938 806 K CB -0.056 32.434 32.500 -0.017 0.000 0.718 806 K HN 0.112 nan 8.250 nan 0.000 0.442 807 A N 1.138 123.978 122.820 0.033 0.000 1.933 807 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 807 A C 2.102 179.692 177.584 0.009 0.000 1.175 807 A CA 1.713 53.776 52.037 0.043 0.000 0.628 807 A CB -0.472 18.598 19.000 0.116 0.000 0.814 807 A HN 0.361 nan 8.150 nan 0.000 0.444 808 M N -0.824 118.778 119.600 0.003 0.000 2.117 808 M HA -0.101 4.377 4.480 -0.003 0.000 0.262 808 M C 2.070 178.356 176.300 -0.023 0.000 1.065 808 M CA 1.551 56.839 55.300 -0.019 0.000 1.114 808 M CB -0.498 32.081 32.600 -0.035 0.000 1.361 808 M HN 0.400 nan 8.290 nan 0.000 0.408 809 I N 0.143 120.701 120.570 -0.020 0.000 2.179 809 I HA -0.301 3.867 4.170 -0.003 0.000 0.242 809 I C 1.884 177.987 176.117 -0.023 0.000 1.088 809 I CA 1.203 62.490 61.300 -0.022 0.000 1.357 809 I CB -0.543 37.445 38.000 -0.019 0.000 1.051 809 I HN 0.239 nan 8.210 nan 0.000 0.409 810 D N 0.639 121.027 120.400 -0.020 0.000 2.117 810 D HA -0.181 4.457 4.640 -0.003 0.000 0.197 810 D C 1.990 178.270 176.300 -0.034 0.000 0.987 810 D CA 1.129 55.114 54.000 -0.025 0.000 0.829 810 D CB -0.369 40.420 40.800 -0.019 0.000 0.961 810 D HN 0.157 nan 8.370 nan 0.000 0.460 811 L N 1.188 122.389 121.223 -0.036 0.000 2.017 811 L HA -0.119 4.220 4.340 -0.003 0.000 0.208 811 L C 1.596 178.435 176.870 -0.051 0.000 1.073 811 L CA 1.755 56.563 54.840 -0.052 0.000 0.745 811 L CB -0.713 41.313 42.059 -0.053 0.000 0.894 811 L HN 0.004 nan 8.230 nan 0.000 0.432 812 N N -0.764 117.913 118.700 -0.037 0.000 2.166 812 N HA -0.186 4.552 4.740 -0.003 0.000 0.186 812 N C 1.749 177.238 175.510 -0.034 0.000 1.019 812 N CA 1.071 54.103 53.050 -0.030 0.000 0.856 812 N CB -0.103 38.373 38.487 -0.020 0.000 0.993 812 N HN 0.534 nan 8.380 nan 0.000 0.426 813 A N 1.814 124.614 122.820 -0.034 0.000 1.933 813 A HA -0.103 4.216 4.320 -0.003 0.000 0.218 813 A C 2.152 179.710 177.584 -0.042 0.000 1.175 813 A CA 0.989 53.005 52.037 -0.034 0.000 0.628 813 A CB -0.197 18.785 19.000 -0.031 0.000 0.814 813 A HN 0.206 nan 8.150 nan 0.000 0.444 814 R N -1.102 119.368 120.500 -0.051 0.000 2.073 814 R HA -0.028 4.310 4.340 -0.003 0.000 0.229 814 R C 1.915 178.172 176.300 -0.072 0.000 1.120 814 R CA 0.917 56.979 56.100 -0.063 0.000 0.967 814 R CB -0.835 29.421 30.300 -0.073 0.000 0.862 814 R HN 0.423 nan 8.270 nan 0.000 0.436 815 L N 1.559 122.738 121.223 -0.074 0.000 2.042 815 L HA -0.179 4.159 4.340 -0.003 0.000 0.210 815 L C 2.409 179.243 176.870 -0.060 0.000 1.076 815 L CA 1.780 56.573 54.840 -0.079 0.000 0.749 815 L CB -0.754 41.265 42.059 -0.066 0.000 0.893 815 L HN 0.051 nan 8.230 nan 0.000 0.432 816 K N -0.318 120.056 120.400 -0.043 0.000 2.025 816 K HA -0.160 4.158 4.320 -0.003 0.000 0.207 816 K C 1.964 178.540 176.600 -0.038 0.000 1.049 816 K CA 1.360 57.626 56.287 -0.034 0.000 0.933 816 K CB -0.033 32.451 32.500 -0.028 0.000 0.714 816 K HN 0.336 nan 8.250 nan 0.000 0.438 817 E N 0.164 120.338 120.200 -0.043 0.000 2.085 817 E HA -0.186 4.162 4.350 -0.003 0.000 0.194 817 E C 1.588 178.159 176.600 -0.048 0.000 0.994 817 E CA 1.215 57.589 56.400 -0.043 0.000 0.801 817 E CB 0.024 29.698 29.700 -0.044 0.000 0.743 817 E HN 0.297 nan 8.360 nan 0.000 0.453 818 E N 0.294 120.458 120.200 -0.060 0.000 2.481 818 E HA -0.018 4.330 4.350 -0.003 0.000 0.195 818 E C 0.088 176.647 176.600 -0.068 0.000 1.047 818 E CA 0.125 56.483 56.400 -0.070 0.000 0.867 818 E CB 0.107 29.751 29.700 -0.092 0.000 0.858 818 E HN 0.074 nan 8.360 nan 0.000 0.513 819 R N -0.071 120.396 120.500 -0.056 0.000 3.416 819 R HA -0.176 4.162 4.340 -0.003 0.000 0.263 819 R C -0.370 175.893 176.300 -0.062 0.000 1.053 819 R CA 0.244 56.316 56.100 -0.046 0.000 0.705 819 R CB -2.506 27.772 30.300 -0.036 0.000 1.124 819 R HN 0.151 nan 8.270 nan 0.000 0.444 820 L N 0.066 121.238 121.223 -0.086 0.000 2.395 820 L HA 0.082 4.421 4.340 -0.003 0.000 0.269 820 L C 1.793 178.598 176.870 -0.108 0.000 1.133 820 L CA -0.001 54.763 54.840 -0.128 0.000 0.812 820 L CB 0.791 42.746 42.059 -0.172 0.000 1.125 820 L HN 0.280 nan 8.230 nan 0.000 0.452 821 Q N 1.742 121.450 119.800 -0.153 0.000 2.432 821 Q HA 0.124 4.463 4.340 -0.003 0.000 0.205 821 Q C 0.541 176.432 176.000 -0.181 0.000 0.945 821 Q CA -0.017 55.731 55.803 -0.093 0.000 0.924 821 Q CB 0.298 28.976 28.738 -0.102 0.000 1.016 821 Q HN 0.776 nan 8.270 nan 0.000 0.503 822 A N 2.242 124.863 122.820 -0.331 0.000 2.531 822 A HA 0.067 4.385 4.320 -0.003 0.000 0.236 822 A C -0.180 177.297 177.584 -0.178 0.000 1.062 822 A CA 0.247 52.051 52.037 -0.388 0.000 0.760 822 A CB -0.108 18.668 19.000 -0.374 0.000 0.995 822 A HN 0.411 nan 8.150 nan 0.000 0.501 823 H N 0.110 119.174 119.070 -0.010 0.000 3.016 823 H HA 0.539 5.094 4.556 -0.002 0.000 0.362 823 H C -1.357 173.983 175.328 0.019 0.000 1.233 823 H CA -1.166 54.892 56.048 0.016 0.000 1.124 823 H CB 0.638 30.441 29.762 0.068 0.000 1.850 823 H HN 0.485 nan 8.280 nan 0.000 0.549 824 L N 1.716 123.056 121.223 0.195 0.000 2.456 824 L HA 0.020 4.359 4.340 -0.003 0.000 0.272 824 L C 1.024 177.997 176.870 0.172 0.000 1.189 824 L CA -0.115 54.796 54.840 0.118 0.000 0.846 824 L CB 0.565 42.651 42.059 0.045 0.000 1.111 824 L HN 0.564 nan 8.230 nan 0.000 0.475 825 L N 2.962 124.246 121.223 0.103 0.000 2.586 825 L HA 0.349 4.688 4.340 -0.003 0.000 0.204 825 L C -0.059 176.863 176.870 0.086 0.000 1.053 825 L CA 0.239 55.131 54.840 0.087 0.000 0.856 825 L CB 0.479 42.543 42.059 0.008 0.000 1.192 825 L HN 0.431 nan 8.230 nan 0.000 0.484 826 L N -0.972 120.256 121.223 0.009 0.000 2.479 826 L HA 0.488 4.826 4.340 -0.003 0.000 0.255 826 L C -1.096 175.742 176.870 -0.054 0.000 1.026 826 L CA -0.557 54.313 54.840 0.051 0.000 0.842 826 L CB 2.193 44.231 42.059 -0.035 0.000 1.444 826 L HN -0.121 nan 8.230 nan 0.000 0.409 827 Q N 1.493 121.238 119.800 -0.092 0.000 2.285 827 Q HA 0.473 4.811 4.340 -0.003 0.000 0.269 827 Q C -1.857 174.084 176.000 -0.097 0.000 1.030 827 Q CA -0.326 55.401 55.803 -0.127 0.000 0.788 827 Q CB 3.062 31.653 28.738 -0.244 0.000 1.266 827 Q HN 0.538 nan 8.270 nan 0.000 0.438 828 V N 6.275 126.137 119.914 -0.087 0.000 2.320 828 V HA 0.345 4.464 4.120 -0.003 0.000 0.257 828 V C -0.002 175.940 176.094 -0.254 0.000 0.996 828 V CA 0.116 62.258 62.300 -0.265 0.000 0.928 828 V CB -0.138 31.647 31.823 -0.063 0.000 1.169 828 V HN 1.039 nan 8.190 nan 0.000 0.475 829 H N 3.275 122.406 119.070 0.102 0.000 5.008 829 H HA -0.183 4.371 4.556 -0.003 0.000 0.066 829 H C 0.940 176.330 175.328 0.103 0.000 0.566 829 H CA 2.276 58.378 56.048 0.090 0.000 1.018 829 H CB -1.275 28.541 29.762 0.090 0.000 0.468 829 H HN 0.899 nan 8.280 nan 0.000 0.767 830 D N 1.503 122.043 120.400 0.235 0.000 2.582 830 D HA 0.168 4.806 4.640 -0.003 0.000 0.246 830 D C 0.339 176.786 176.300 0.245 0.000 1.334 830 D CA 0.464 54.629 54.000 0.275 0.000 0.805 830 D CB 0.511 41.452 40.800 0.235 0.000 1.087 830 D HN 0.747 nan 8.370 nan 0.000 0.499 831 E N 0.196 120.482 120.200 0.143 0.000 2.383 831 E HA 0.560 4.909 4.350 -0.003 0.000 0.275 831 E C -1.353 175.274 176.600 0.044 0.000 0.918 831 E CA -1.050 55.397 56.400 0.079 0.000 0.764 831 E CB 1.987 31.748 29.700 0.102 0.000 1.252 831 E HN -0.038 nan 8.360 nan 0.000 0.449 832 L N 2.740 123.977 121.223 0.023 0.000 2.362 832 L HA 0.546 4.884 4.340 -0.003 0.000 0.275 832 L C -0.785 176.108 176.870 0.038 0.000 0.998 832 L CA -1.037 53.812 54.840 0.014 0.000 0.820 832 L CB 1.512 43.575 42.059 0.006 0.000 1.270 832 L HN 0.560 nan 8.230 nan 0.000 0.415 833 I N 4.353 124.919 120.570 -0.007 0.000 2.378 833 I HA 0.463 4.632 4.170 -0.003 0.000 0.291 833 I C -0.217 175.894 176.117 -0.009 0.000 0.992 833 I CA -0.155 61.119 61.300 -0.043 0.000 1.154 833 I CB 1.453 39.291 38.000 -0.269 0.000 1.315 833 I HN 0.319 nan 8.210 nan 0.000 0.448 834 L N 5.085 126.351 121.223 0.071 0.000 2.257 834 L HA 0.751 5.089 4.340 -0.003 0.000 0.257 834 L C -0.616 176.289 176.870 0.059 0.000 1.033 834 L CA -0.855 54.019 54.840 0.057 0.000 0.835 834 L CB 1.902 43.971 42.059 0.018 0.000 1.398 834 L HN 0.610 nan 8.230 nan 0.000 0.429 835 E N 0.260 120.459 120.200 -0.002 0.000 2.340 835 E HA 0.867 5.216 4.350 -0.003 0.000 0.273 835 E C -1.488 175.018 176.600 -0.156 0.000 0.891 835 E CA -0.926 55.507 56.400 0.055 0.000 0.757 835 E CB 2.827 32.652 29.700 0.208 0.000 1.231 835 E HN 0.774 nan 8.360 nan 0.000 0.439 836 A N 2.127 124.788 122.820 -0.266 0.000 2.601 836 A HA 0.633 4.951 4.320 -0.003 0.000 0.291 836 A C -2.967 173.957 177.584 -1.100 0.000 1.075 836 A CA -1.506 49.995 52.037 -0.893 0.000 0.671 836 A CB 1.212 19.838 19.000 -0.623 0.000 1.277 836 A HN 0.492 nan 8.150 nan 0.000 0.417 837 P HA 0.093 nan 4.420 nan 0.000 0.267 837 P C 0.500 177.510 177.300 -0.485 0.000 1.200 837 P CA 0.054 62.513 63.100 -1.069 0.000 0.772 837 P CB 0.536 31.789 31.700 -0.745 0.000 0.855 838 K N 2.131 122.389 120.400 -0.235 0.000 2.211 838 K HA -0.202 4.117 4.320 -0.003 0.000 0.204 838 K C 0.724 177.224 176.600 -0.166 0.000 1.047 838 K CA 1.745 57.952 56.287 -0.132 0.000 0.935 838 K CB -0.401 32.092 32.500 -0.013 0.000 0.728 838 K HN 0.262 nan 8.250 nan 0.000 0.452 839 E N 1.205 121.298 120.200 -0.178 0.000 2.478 839 E HA -0.068 4.281 4.350 -0.003 0.000 0.198 839 E C 0.919 177.396 176.600 -0.204 0.000 1.046 839 E CA 0.789 57.095 56.400 -0.156 0.000 0.870 839 E CB 0.200 29.825 29.700 -0.125 0.000 0.818 839 E HN 0.495 nan 8.360 nan 0.000 0.527 840 E N -0.550 119.479 120.200 -0.285 0.000 2.481 840 E HA 0.065 4.414 4.350 -0.003 0.000 0.198 840 E C 1.277 177.662 176.600 -0.358 0.000 1.027 840 E CA -0.163 56.046 56.400 -0.317 0.000 0.900 840 E CB 0.213 29.681 29.700 -0.387 0.000 0.993 840 E HN 0.198 nan 8.360 nan 0.000 0.482 841 M N 0.855 120.234 119.600 -0.369 0.000 2.082 841 M HA -0.199 4.279 4.480 -0.003 0.000 0.258 841 M C 1.835 177.916 176.300 -0.365 0.000 1.069 841 M CA 1.702 56.718 55.300 -0.473 0.000 1.102 841 M CB -0.863 31.320 32.600 -0.694 0.000 1.336 841 M HN 0.142 nan 8.290 nan 0.000 0.404 842 E N -0.605 119.451 120.200 -0.240 0.000 2.118 842 E HA -0.184 4.165 4.350 -0.003 0.000 0.195 842 E C 2.234 178.726 176.600 -0.181 0.000 0.992 842 E CA 0.818 57.130 56.400 -0.145 0.000 0.804 842 E CB -0.111 29.537 29.700 -0.087 0.000 0.741 842 E HN 0.447 nan 8.360 nan 0.000 0.458 843 R N 0.249 120.616 120.500 -0.222 0.000 2.075 843 R HA -0.105 4.234 4.340 -0.003 0.000 0.232 843 R C 2.341 178.453 176.300 -0.314 0.000 1.126 843 R CA 0.707 56.669 56.100 -0.230 0.000 0.963 843 R CB -0.432 29.735 30.300 -0.221 0.000 0.858 843 R HN 0.139 nan 8.270 nan 0.000 0.435 844 L N 0.489 121.442 121.223 -0.451 0.000 2.083 844 L HA -0.158 4.180 4.340 -0.003 0.000 0.209 844 L C 2.455 178.924 176.870 -0.668 0.000 1.083 844 L CA 1.318 55.730 54.840 -0.714 0.000 0.752 844 L CB -0.826 40.529 42.059 -1.174 0.000 0.899 844 L HN 0.200 nan 8.230 nan 0.000 0.433 845 C N -0.992 118.057 119.300 -0.420 0.000 2.411 845 C HA -0.154 4.304 4.460 -0.003 0.000 0.279 845 C C 2.848 177.555 174.990 -0.473 0.000 1.288 845 C CA 0.731 59.507 59.018 -0.403 0.000 1.764 845 C CB -0.864 26.803 27.740 -0.121 0.000 1.974 845 C HN 0.467 nan 8.230 nan 0.000 0.498 846 R N -0.782 119.542 120.500 -0.293 0.000 2.128 846 R HA 0.088 4.426 4.340 -0.003 0.000 0.211 846 R C 2.044 178.224 176.300 -0.200 0.000 1.067 846 R CA 0.469 56.446 56.100 -0.206 0.000 1.010 846 R CB -0.414 29.805 30.300 -0.136 0.000 0.922 846 R HN 0.357 nan 8.270 nan 0.000 0.457 847 L N 0.835 121.919 121.223 -0.233 0.000 1.988 847 L HA -0.107 4.231 4.340 -0.003 0.000 0.207 847 L C 2.030 178.784 176.870 -0.193 0.000 1.071 847 L CA 1.579 56.297 54.840 -0.203 0.000 0.744 847 L CB -0.342 41.582 42.059 -0.224 0.000 0.893 847 L HN -0.127 nan 8.230 nan 0.000 0.433 848 V N 0.521 120.285 119.914 -0.248 0.000 2.255 848 V HA -0.200 3.918 4.120 -0.003 0.000 0.247 848 V C -0.074 175.953 176.094 -0.111 0.000 1.051 848 V CA 2.341 64.541 62.300 -0.166 0.000 1.018 848 V CB -2.178 29.569 31.823 -0.127 0.000 0.641 848 V HN 0.367 nan 8.190 nan 0.000 0.445 849 P HA -0.173 nan 4.420 nan 0.000 0.215 849 P C 1.641 178.898 177.300 -0.072 0.000 1.153 849 P CA 1.637 64.686 63.100 -0.085 0.000 0.853 849 P CB 0.062 31.724 31.700 -0.063 0.000 0.788 850 E N -0.117 120.036 120.200 -0.078 0.000 2.051 850 E HA -0.140 4.209 4.350 -0.003 0.000 0.192 850 E C 1.836 178.410 176.600 -0.042 0.000 0.991 850 E CA 1.266 57.635 56.400 -0.052 0.000 0.799 850 E CB -1.212 28.452 29.700 -0.061 0.000 0.748 850 E HN -0.088 nan 8.360 nan 0.000 0.449 851 V N 0.635 120.514 119.914 -0.059 0.000 2.295 851 V HA -0.296 3.823 4.120 -0.003 0.000 0.246 851 V C 2.478 178.563 176.094 -0.015 0.000 1.049 851 V CA 2.214 64.489 62.300 -0.042 0.000 1.024 851 V CB -0.517 31.271 31.823 -0.058 0.000 0.648 851 V HN 0.368 nan 8.190 nan 0.000 0.447 852 M N -0.625 118.951 119.600 -0.039 0.000 2.117 852 M HA -0.208 4.271 4.480 -0.003 0.000 0.262 852 M C 2.183 178.562 176.300 0.131 0.000 1.065 852 M CA 1.909 57.200 55.300 -0.015 0.000 1.114 852 M CB -0.544 31.870 32.600 -0.309 0.000 1.361 852 M HN 0.351 nan 8.290 nan 0.000 0.408 853 E N -0.175 120.062 120.200 0.062 0.000 2.204 853 E HA -0.163 4.186 4.350 -0.003 0.000 0.194 853 E C 1.803 178.442 176.600 0.065 0.000 0.989 853 E CA 0.732 57.193 56.400 0.103 0.000 0.824 853 E CB 0.065 29.793 29.700 0.047 0.000 0.756 853 E HN 0.473 nan 8.360 nan 0.000 0.477 854 Q N -0.672 119.148 119.800 0.033 0.000 2.319 854 Q HA 0.193 4.531 4.340 -0.003 0.000 0.202 854 Q C 1.765 177.768 176.000 0.005 0.000 0.896 854 Q CA 0.339 56.147 55.803 0.010 0.000 0.942 854 Q CB 0.685 29.420 28.738 -0.004 0.000 1.083 854 Q HN 0.191 nan 8.270 nan 0.000 0.510 855 A N 0.477 123.312 122.820 0.025 0.000 1.927 855 A HA -0.056 4.263 4.320 -0.003 0.000 0.220 855 A C 1.138 178.709 177.584 -0.023 0.000 1.185 855 A CA 1.298 53.342 52.037 0.012 0.000 0.639 855 A CB 0.169 19.198 19.000 0.047 0.000 0.820 855 A HN 0.157 nan 8.150 nan 0.000 0.451 856 V N -2.102 117.786 119.914 -0.044 0.000 3.049 856 V HA 0.414 4.532 4.120 -0.003 0.000 0.309 856 V C -0.643 175.398 176.094 -0.088 0.000 1.148 856 V CA -0.681 61.571 62.300 -0.081 0.000 0.990 856 V CB 2.166 33.911 31.823 -0.130 0.000 1.039 856 V HN 0.128 nan 8.190 nan 0.000 0.430 857 T N 4.666 119.166 114.554 -0.090 0.000 2.756 857 T HA 0.677 5.026 4.350 -0.003 0.000 0.290 857 T C -0.302 174.320 174.700 -0.129 0.000 0.985 857 T CA -0.102 61.953 62.100 -0.076 0.000 0.955 857 T CB 0.356 69.205 68.868 -0.032 0.000 0.930 857 T HN 0.334 nan 8.240 nan 0.000 0.451 858 L N 2.298 123.428 121.223 -0.155 0.000 2.347 858 L HA 0.565 4.904 4.340 -0.003 0.000 0.268 858 L C 1.731 178.639 176.870 0.063 0.000 1.019 858 L CA -1.157 53.546 54.840 -0.228 0.000 0.806 858 L CB 1.041 42.880 42.059 -0.367 0.000 1.339 858 L HN 0.489 nan 8.230 nan 0.000 0.463 859 R N -0.318 120.379 120.500 0.327 0.000 2.280 859 R HA 0.029 4.367 4.340 -0.003 0.000 0.207 859 R C -0.178 176.189 176.300 0.110 0.000 1.043 859 R CA 0.333 56.550 56.100 0.194 0.000 1.006 859 R CB 0.030 30.427 30.300 0.163 0.000 0.885 859 R HN 0.503 nan 8.270 nan 0.000 0.467 860 V N -2.672 117.291 119.914 0.081 0.000 3.001 860 V HA 0.604 4.723 4.120 -0.003 0.000 0.314 860 V C -2.752 173.344 176.094 0.003 0.000 1.099 860 V CA -3.175 59.159 62.300 0.056 0.000 0.989 860 V CB 2.090 33.952 31.823 0.065 0.000 1.040 860 V HN -0.194 nan 8.190 nan 0.000 0.434 861 P HA 0.429 nan 4.420 nan 0.000 0.274 861 P C -1.114 176.166 177.300 -0.033 0.000 1.237 861 P CA -0.346 62.757 63.100 0.004 0.000 0.793 861 P CB 0.474 32.195 31.700 0.035 0.000 0.977 862 L N 1.869 123.084 121.223 -0.013 0.000 2.331 862 L HA 0.533 4.871 4.340 -0.003 0.000 0.275 862 L C 0.197 177.108 176.870 0.068 0.000 1.022 862 L CA -0.408 54.438 54.840 0.010 0.000 0.812 862 L CB 0.824 42.918 42.059 0.058 0.000 1.257 862 L HN 0.362 nan 8.230 nan 0.000 0.435 863 K N 2.913 123.373 120.400 0.100 0.000 2.443 863 K HA 0.674 4.992 4.320 -0.003 0.000 0.252 863 K C -2.081 174.576 176.600 0.094 0.000 0.933 863 K CA -0.499 55.840 56.287 0.087 0.000 0.792 863 K CB 2.028 34.572 32.500 0.072 0.000 1.185 863 K HN 0.361 nan 8.250 nan 0.000 0.425 864 V N 3.536 123.475 119.914 0.041 0.000 2.540 864 V HA 0.301 4.420 4.120 -0.003 0.000 0.302 864 V C -0.674 175.446 176.094 0.044 0.000 1.035 864 V CA -0.873 61.413 62.300 -0.023 0.000 0.873 864 V CB 1.814 33.549 31.823 -0.147 0.000 0.992 864 V HN 0.831 nan 8.190 nan 0.000 0.428 865 D N 2.856 123.257 120.400 0.002 0.000 2.268 865 D HA 0.654 5.293 4.640 -0.003 0.000 0.249 865 D C -0.918 175.310 176.300 -0.120 0.000 1.008 865 D CA 0.171 54.115 54.000 -0.093 0.000 0.939 865 D CB 2.141 42.874 40.800 -0.111 0.000 1.170 865 D HN 0.596 nan 8.370 nan 0.000 0.468 866 Y N -2.316 117.680 120.300 -0.507 0.000 2.609 866 Y HA 0.593 5.141 4.550 -0.003 0.000 0.336 866 Y C -1.082 174.231 175.900 -0.979 0.000 1.129 866 Y CA -0.939 56.796 58.100 -0.609 0.000 1.040 866 Y CB 1.472 39.705 38.460 -0.377 0.000 1.310 866 Y HN 0.310 nan 8.280 nan 0.000 0.460 867 H N 0.703 119.618 119.070 -0.259 0.000 3.017 867 H HA 0.494 5.048 4.556 -0.003 0.000 0.346 867 H C -1.792 173.434 175.328 -0.170 0.000 1.286 867 H CA -0.922 54.992 56.048 -0.223 0.000 1.120 867 H CB 2.731 32.364 29.762 -0.214 0.000 1.860 867 H HN 0.901 nan 8.280 nan 0.000 0.542 868 Y N -1.412 118.891 120.300 0.006 0.000 2.609 868 Y HA 0.733 5.282 4.550 -0.003 0.000 0.336 868 Y C -0.428 175.529 175.900 0.095 0.000 1.129 868 Y CA -0.758 57.370 58.100 0.046 0.000 1.040 868 Y CB 1.725 40.278 38.460 0.155 0.000 1.310 868 Y HN 0.973 nan 8.280 nan 0.000 0.460 869 G N -0.180 108.785 108.800 0.275 0.000 2.488 869 G HA2 0.375 4.333 3.960 -0.003 0.000 0.301 869 G HA3 0.375 4.333 3.960 -0.003 0.000 0.301 869 G C -0.393 174.642 174.900 0.225 0.000 1.339 869 G CA -0.498 44.709 45.100 0.179 0.000 0.803 869 G HN 1.205 nan 8.290 nan 0.000 0.482 870 S N -1.641 114.170 115.700 0.184 0.000 2.522 870 S HA 0.288 4.756 4.470 -0.003 0.000 0.227 870 S C 1.114 175.829 174.600 0.191 0.000 0.986 870 S CA 1.518 59.824 58.200 0.178 0.000 0.929 870 S CB -0.343 62.940 63.200 0.139 0.000 0.769 870 S HN 1.748 nan 8.310 nan 0.000 0.529 871 T N -4.478 110.212 114.554 0.226 0.000 2.841 871 T HA 0.397 4.746 4.350 -0.003 0.000 0.296 871 T C -0.101 174.823 174.700 0.373 0.000 1.166 871 T CA -0.736 61.532 62.100 0.281 0.000 1.007 871 T CB 0.540 69.565 68.868 0.263 0.000 1.253 871 T HN 0.139 nan 8.240 nan 0.000 0.511 872 W N 0.546 121.968 121.300 0.204 0.000 2.363 872 W HA -0.088 4.571 4.660 -0.003 0.000 0.296 872 W C 1.899 178.495 176.519 0.129 0.000 1.212 872 W CA 1.020 58.457 57.345 0.154 0.000 1.260 872 W CB -1.137 28.415 29.460 0.153 0.000 1.131 872 W HN 0.909 nan 8.180 nan 0.000 0.530 873 Y N 1.596 122.006 120.300 0.184 0.000 2.165 873 Y HA -0.264 4.284 4.550 -0.003 0.000 0.286 873 Y C 2.059 177.963 175.900 0.007 0.000 1.155 873 Y CA 2.623 60.725 58.100 0.003 0.000 1.164 873 Y CB -0.544 37.923 38.460 0.012 0.000 0.978 873 Y HN -0.155 nan 8.280 nan 0.000 0.513 874 D N 0.230 120.753 120.400 0.205 0.000 2.347 874 D HA 0.038 4.676 4.640 -0.003 0.000 0.215 874 D C 0.860 177.156 176.300 -0.007 0.000 0.976 874 D CA 0.881 54.924 54.000 0.072 0.000 0.884 874 D CB -0.183 40.711 40.800 0.156 0.000 0.915 874 D HN 0.355 nan 8.370 nan 0.000 0.526 875 A N 1.811 124.674 122.820 0.072 0.000 3.029 875 A HA 0.143 4.462 4.320 -0.003 0.000 0.251 875 A C 0.671 178.224 177.584 -0.052 0.000 1.749 875 A CA -0.087 52.002 52.037 0.087 0.000 1.386 875 A CB -0.721 18.419 19.000 0.233 0.000 1.043 875 A HN 0.179 nan 8.150 nan 0.000 0.638 876 K N 0.000 120.248 120.400 -0.253 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 876 K CA 0.000 55.904 56.287 -0.638 0.000 0.838 876 K CB 0.000 32.195 32.500 -0.508 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543