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 1u4b_1_A DATA FIRST_RESID 297 DATA SEQUENCE AAMAFTLADR VTEEMLADKA ALVVEVVEEN YHDAPIVGIA VVNEHGRFFL DATA SEQUENCE RPETALADPQ FVAWLGDETK KKSMFDSKRA AVALKWKGIE LCGVSFDLLL DATA SEQUENCE AAYLLDPAQG VDDVAAAAKM KQYEAVRPDE AVYGKGAKRA VPDEPVLAEH DATA SEQUENCE LVRKAAAIWE LERPFLDELR RNEQDRLLVE LEQPLSSILA EMEFAGVKVD DATA SEQUENCE TKRLEQMGKE LAEQLGTVEQ RIYELAGQEF NINSPKQLGV ILFEKLQLPV DATA SEQUENCE LKKTKTGYST SADVLEKLAP YHEIVENILH YRQLGKLQST YIEGLLKVVR DATA SEQUENCE PDTKKVHTIF NQALTQTGRL SSTEPNLQNI PIRLEEGRKI RQAFVPSESD DATA SEQUENCE WLIFAADYSQ IELRVLAHIA EDDNLMEAFR RDLDIHTKTA MDIFQVSEDE DATA SEQUENCE VTPNMRRQAK AVNFGIVYGI SDYGLAQNLN ISRKEAAEFI ERYFESFPGV DATA SEQUENCE KRYMENIVQE AKQKGYVTTL LHRRRYLPDI TSRNFNVRSF AERMAMNTPI DATA SEQUENCE QGSAADIIKK AMIDLNARLK EERLQAHLLL QVHDELILEA PKEEMERLCR DATA SEQUENCE LVPEVMEQAV TLRVPLKVDY HYGSTWYDAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 297 A HA 0.000 nan 4.320 nan 0.000 0.244 297 A C 0.000 177.586 177.584 0.003 0.000 1.274 297 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 297 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 298 A N 2.423 125.247 122.820 0.006 0.000 2.466 298 A HA 0.589 4.907 4.320 -0.003 0.000 0.238 298 A C 0.417 178.025 177.584 0.039 0.000 1.074 298 A CA 0.472 52.523 52.037 0.023 0.000 0.774 298 A CB 0.156 19.162 19.000 0.010 0.000 1.015 298 A HN 1.629 nan 8.150 nan 0.000 0.498 299 M N 2.451 122.102 119.600 0.085 0.000 2.180 299 M HA 0.543 5.021 4.480 -0.003 0.000 0.350 299 M C 0.182 176.576 176.300 0.158 0.000 1.125 299 M CA -0.348 55.019 55.300 0.112 0.000 1.031 299 M CB 0.918 33.597 32.600 0.132 0.000 1.623 299 M HN 0.832 nan 8.290 nan 0.000 0.451 300 A N 5.212 128.073 122.820 0.068 0.000 2.425 300 A HA 0.627 4.946 4.320 -0.003 0.000 0.249 300 A C -0.818 176.817 177.584 0.085 0.000 1.084 300 A CA -0.120 51.909 52.037 -0.014 0.000 0.781 300 A CB -0.154 18.814 19.000 -0.054 0.000 1.019 300 A HN 0.922 nan 8.150 nan 0.000 0.490 301 F N -1.360 118.530 119.950 -0.099 0.000 2.770 301 F HA 0.597 5.121 4.527 -0.005 0.000 0.313 301 F C -0.683 175.052 175.800 -0.109 0.000 1.154 301 F CA -0.798 57.117 58.000 -0.141 0.000 0.923 301 F CB 0.797 39.743 39.000 -0.089 0.000 1.301 301 F HN 0.325 nan 8.300 nan 0.000 0.449 302 T N 3.985 118.589 114.554 0.085 0.000 2.744 302 T HA 0.386 4.734 4.350 -0.003 0.000 0.291 302 T C -0.753 174.152 174.700 0.342 0.000 0.957 302 T CA -0.401 61.748 62.100 0.082 0.000 1.002 302 T CB 1.165 70.082 68.868 0.082 0.000 0.919 302 T HN 0.643 nan 8.240 nan 0.000 0.468 303 L N 4.501 125.863 121.223 0.232 0.000 2.356 303 L HA 0.507 4.846 4.340 -0.003 0.000 0.282 303 L C 0.459 177.472 176.870 0.238 0.000 1.132 303 L CA -0.467 54.594 54.840 0.369 0.000 0.923 303 L CB -1.152 41.055 42.059 0.246 0.000 1.278 303 L HN 0.777 nan 8.230 nan 0.000 0.436 304 A N 3.644 126.604 122.820 0.233 0.000 2.440 304 A HA 0.237 4.555 4.320 -0.003 0.000 0.251 304 A C 0.794 178.409 177.584 0.052 0.000 1.089 304 A CA -0.291 51.815 52.037 0.114 0.000 0.779 304 A CB 0.174 19.217 19.000 0.071 0.000 1.022 304 A HN 0.715 nan 8.150 nan 0.000 0.492 305 D N 0.445 120.859 120.400 0.024 0.000 2.367 305 D HA 0.087 4.725 4.640 -0.003 0.000 0.207 305 D C 0.605 176.885 176.300 -0.035 0.000 1.034 305 D CA 0.679 54.682 54.000 0.004 0.000 0.861 305 D CB 0.314 41.121 40.800 0.012 0.000 0.943 305 D HN 0.770 nan 8.370 nan 0.000 0.515 306 R N -1.017 119.451 120.500 -0.053 0.000 2.692 306 R HA 0.457 4.796 4.340 -0.003 0.000 0.269 306 R C -1.293 174.936 176.300 -0.119 0.000 1.030 306 R CA -0.775 55.277 56.100 -0.081 0.000 0.882 306 R CB 1.041 31.309 30.300 -0.053 0.000 1.250 306 R HN -0.309 nan 8.270 nan 0.000 0.465 307 V N 1.950 121.776 119.914 -0.148 0.000 2.555 307 V HA 0.281 4.399 4.120 -0.003 0.000 0.286 307 V C 0.508 176.512 176.094 -0.150 0.000 1.044 307 V CA 0.324 62.511 62.300 -0.187 0.000 1.026 307 V CB 1.023 32.750 31.823 -0.159 0.000 0.981 307 V HN 0.951 nan 8.190 nan 0.000 0.480 308 T N 0.198 114.629 114.554 -0.205 0.000 2.930 308 T HA 0.399 4.747 4.350 -0.003 0.000 0.290 308 T C 0.798 175.374 174.700 -0.208 0.000 1.052 308 T CA -0.504 61.492 62.100 -0.173 0.000 1.017 308 T CB 1.921 70.695 68.868 -0.155 0.000 1.137 308 T HN 0.676 nan 8.240 nan 0.000 0.511 309 E N 0.557 120.668 120.200 -0.148 0.000 2.118 309 E HA -0.233 4.115 4.350 -0.003 0.000 0.195 309 E C 1.722 178.230 176.600 -0.153 0.000 0.992 309 E CA 1.791 58.112 56.400 -0.130 0.000 0.804 309 E CB -0.075 29.577 29.700 -0.079 0.000 0.741 309 E HN 0.889 nan 8.360 nan 0.000 0.458 310 E N -0.258 119.836 120.200 -0.177 0.000 2.409 310 E HA -0.170 4.178 4.350 -0.003 0.000 0.198 310 E C 1.740 178.234 176.600 -0.176 0.000 1.024 310 E CA 0.772 57.112 56.400 -0.100 0.000 0.861 310 E CB -0.172 29.424 29.700 -0.174 0.000 0.788 310 E HN 0.369 nan 8.360 nan 0.000 0.521 311 M N 0.559 119.855 119.600 -0.506 0.000 2.556 311 M HA 0.130 4.608 4.480 -0.003 0.000 0.245 311 M C 0.721 176.601 176.300 -0.701 0.000 1.128 311 M CA 0.576 55.414 55.300 -0.770 0.000 1.069 311 M CB 0.377 32.470 32.600 -0.845 0.000 1.469 311 M HN 0.114 nan 8.290 nan 0.000 0.494 312 L N 0.150 121.044 121.223 -0.548 0.000 3.108 312 L HA 0.457 4.796 4.340 -0.003 0.000 0.251 312 L C 0.619 177.397 176.870 -0.153 0.000 1.315 312 L CA -0.820 53.572 54.840 -0.747 0.000 1.048 312 L CB -0.467 41.307 42.059 -0.475 0.000 1.432 312 L HN 0.018 nan 8.230 nan 0.000 0.543 313 A N 0.421 123.229 122.820 -0.020 0.000 2.386 313 A HA 0.136 4.455 4.320 -0.003 0.000 0.246 313 A C 0.911 178.684 177.584 0.316 0.000 1.089 313 A CA 0.062 52.181 52.037 0.138 0.000 0.790 313 A CB 0.239 19.249 19.000 0.017 0.000 1.042 313 A HN 0.550 nan 8.150 nan 0.000 0.497 314 D N -1.161 119.375 120.400 0.226 0.000 2.336 314 D HA 0.169 4.808 4.640 -0.003 0.000 0.229 314 D C 0.083 176.495 176.300 0.188 0.000 1.061 314 D CA 0.399 54.523 54.000 0.207 0.000 0.875 314 D CB -0.006 40.868 40.800 0.123 0.000 0.904 314 D HN 0.298 nan 8.370 nan 0.000 0.525 315 K N 0.111 120.655 120.400 0.241 0.000 2.588 315 K HA 0.699 5.017 4.320 -0.003 0.000 0.250 315 K C -1.894 174.941 176.600 0.390 0.000 0.972 315 K CA -0.496 55.959 56.287 0.279 0.000 0.821 315 K CB 1.846 34.497 32.500 0.252 0.000 1.249 315 K HN 0.041 nan 8.250 nan 0.000 0.442 316 A N 2.127 125.210 122.820 0.438 0.000 2.605 316 A HA 0.807 5.125 4.320 -0.003 0.000 0.294 316 A C -1.560 176.272 177.584 0.413 0.000 1.062 316 A CA -0.456 51.811 52.037 0.383 0.000 0.682 316 A CB 1.286 20.492 19.000 0.342 0.000 1.278 316 A HN 0.840 nan 8.150 nan 0.000 0.410 317 A N 0.539 123.566 122.820 0.345 0.000 2.289 317 A HA 0.665 4.983 4.320 -0.003 0.000 0.298 317 A C -0.683 177.042 177.584 0.235 0.000 1.208 317 A CA -0.243 51.995 52.037 0.334 0.000 0.845 317 A CB 0.319 19.534 19.000 0.359 0.000 1.125 317 A HN 1.889 nan 8.150 nan 0.000 0.517 318 L N 3.496 124.857 121.223 0.230 0.000 2.365 318 L HA 0.741 5.080 4.340 -0.003 0.000 0.273 318 L C -1.127 175.839 176.870 0.161 0.000 1.000 318 L CA -0.328 54.649 54.840 0.227 0.000 0.819 318 L CB 2.212 44.436 42.059 0.275 0.000 1.284 318 L HN 0.385 nan 8.230 nan 0.000 0.418 319 V N 5.605 125.605 119.914 0.142 0.000 2.483 319 V HA 0.498 4.616 4.120 -0.003 0.000 0.297 319 V C -0.754 175.403 176.094 0.104 0.000 1.027 319 V CA -0.566 61.796 62.300 0.104 0.000 0.855 319 V CB 1.911 33.773 31.823 0.066 0.000 0.995 319 V HN 0.510 nan 8.190 nan 0.000 0.424 320 V N 4.083 124.052 119.914 0.090 0.000 2.289 320 V HA 0.339 4.457 4.120 -0.003 0.000 0.272 320 V C 0.011 176.139 176.094 0.057 0.000 1.026 320 V CA -0.648 61.699 62.300 0.079 0.000 0.807 320 V CB 1.342 33.210 31.823 0.075 0.000 1.044 320 V HN 0.923 nan 8.190 nan 0.000 0.443 321 E N 3.536 123.776 120.200 0.066 0.000 2.299 321 E HA 0.363 4.712 4.350 -0.003 0.000 0.272 321 E C -0.802 175.816 176.600 0.030 0.000 1.043 321 E CA 0.144 56.584 56.400 0.066 0.000 0.895 321 E CB 1.170 30.938 29.700 0.115 0.000 1.011 321 E HN 0.418 nan 8.360 nan 0.000 0.432 322 V N 6.409 126.331 119.914 0.013 0.000 2.380 322 V HA 0.105 4.223 4.120 -0.003 0.000 0.286 322 V C 0.775 176.840 176.094 -0.047 0.000 1.015 322 V CA -0.567 61.729 62.300 -0.006 0.000 0.834 322 V CB 1.448 33.287 31.823 0.025 0.000 1.009 322 V HN 0.692 nan 8.190 nan 0.000 0.428 323 V N 2.525 122.354 119.914 -0.143 0.000 2.591 323 V HA 0.012 4.130 4.120 -0.003 0.000 0.249 323 V C 1.228 177.231 176.094 -0.150 0.000 1.053 323 V CA 0.895 63.026 62.300 -0.282 0.000 1.068 323 V CB -0.262 31.252 31.823 -0.516 0.000 0.689 323 V HN 0.830 nan 8.190 nan 0.000 0.462 324 E N 1.018 121.165 120.200 -0.088 0.000 2.480 324 E HA -0.047 4.302 4.350 -0.003 0.000 0.258 324 E C 0.949 177.535 176.600 -0.023 0.000 0.984 324 E CA 0.082 56.448 56.400 -0.056 0.000 0.930 324 E CB 0.765 30.433 29.700 -0.052 0.000 0.936 324 E HN 0.528 nan 8.360 nan 0.000 0.466 325 E N 1.904 122.090 120.200 -0.024 0.000 2.085 325 E HA -0.179 4.169 4.350 -0.003 0.000 0.194 325 E C 0.731 177.294 176.600 -0.062 0.000 0.994 325 E CA 0.795 57.190 56.400 -0.009 0.000 0.801 325 E CB 0.094 29.788 29.700 -0.011 0.000 0.743 325 E HN 0.302 nan 8.360 nan 0.000 0.453 326 N N 0.461 119.095 118.700 -0.110 0.000 2.437 326 N HA -0.036 4.703 4.740 -0.003 0.000 0.243 326 N C -0.132 175.251 175.510 -0.211 0.000 1.041 326 N CA -0.079 52.834 53.050 -0.229 0.000 0.940 326 N CB 0.467 38.871 38.487 -0.138 0.000 1.133 326 N HN 0.097 nan 8.380 nan 0.000 0.506 327 Y N 1.344 121.562 120.300 -0.136 0.000 2.529 327 Y HA 0.254 4.802 4.550 -0.003 0.000 0.290 327 Y C 0.333 176.088 175.900 -0.241 0.000 1.177 327 Y CA -0.430 57.570 58.100 -0.167 0.000 1.305 327 Y CB -0.850 37.529 38.460 -0.135 0.000 1.047 327 Y HN 0.373 nan 8.280 nan 0.000 0.522 328 H N 2.817 121.819 119.070 -0.114 0.000 2.975 328 H HA 0.019 4.574 4.556 -0.002 0.000 0.303 328 H C 0.308 175.070 175.328 -0.944 0.000 1.023 328 H CA 0.920 56.735 56.048 -0.387 0.000 1.473 328 H CB 0.410 30.015 29.762 -0.260 0.000 1.498 328 H HN 0.344 nan 8.280 nan 0.000 0.549 329 D N 0.942 120.448 120.400 -1.490 0.000 2.837 329 D HA -0.177 4.461 4.640 -0.003 0.000 0.230 329 D C -0.248 175.826 176.300 -0.376 0.000 1.152 329 D CA 0.870 54.291 54.000 -0.966 0.000 0.736 329 D CB -0.736 39.362 40.800 -1.169 0.000 1.084 329 D HN 0.749 nan 8.370 nan 0.000 0.429 330 A N -0.075 122.608 122.820 -0.228 0.000 2.282 330 A HA 0.711 5.029 4.320 -0.003 0.000 0.319 330 A C -2.204 175.353 177.584 -0.044 0.000 1.121 330 A CA -1.089 50.883 52.037 -0.107 0.000 0.836 330 A CB 0.792 19.756 19.000 -0.060 0.000 1.146 330 A HN 0.084 nan 8.150 nan 0.000 0.494 331 P HA 0.327 nan 4.420 nan 0.000 0.271 331 P C -0.933 176.366 177.300 -0.000 0.000 1.218 331 P CA 0.147 63.240 63.100 -0.011 0.000 0.780 331 P CB 0.444 32.135 31.700 -0.015 0.000 0.901 332 I N 2.724 123.302 120.570 0.013 0.000 2.307 332 I HA 0.060 4.229 4.170 -0.003 0.000 0.289 332 I C 1.463 177.593 176.117 0.022 0.000 1.021 332 I CA -0.510 60.802 61.300 0.019 0.000 1.224 332 I CB 1.527 39.545 38.000 0.029 0.000 1.376 332 I HN 0.202 nan 8.210 nan 0.000 0.470 333 V N 3.038 122.971 119.914 0.032 0.000 3.235 333 V HA 0.481 4.600 4.120 -0.003 0.000 0.259 333 V C 0.731 176.892 176.094 0.111 0.000 1.133 333 V CA 0.681 63.019 62.300 0.062 0.000 1.128 333 V CB -0.341 31.518 31.823 0.060 0.000 0.757 333 V HN 0.809 nan 8.190 nan 0.000 0.469 334 G N -0.639 108.213 108.800 0.087 0.000 2.489 334 G HA2 0.616 4.575 3.960 -0.003 0.000 0.291 334 G HA3 0.616 4.575 3.960 -0.003 0.000 0.291 334 G C -1.777 173.103 174.900 -0.033 0.000 1.487 334 G CA -0.719 44.418 45.100 0.062 0.000 0.795 334 G HN 0.182 nan 8.290 nan 0.000 0.513 335 I N 0.366 120.779 120.570 -0.262 0.000 2.582 335 I HA 0.701 4.870 4.170 -0.003 0.000 0.292 335 I C 0.073 176.084 176.117 -0.177 0.000 1.066 335 I CA -0.990 60.212 61.300 -0.163 0.000 1.053 335 I CB 2.324 40.210 38.000 -0.191 0.000 1.241 335 I HN 0.812 nan 8.210 nan 0.000 0.421 336 A N 5.527 128.350 122.820 0.005 0.000 2.414 336 A HA 0.904 5.222 4.320 -0.003 0.000 0.306 336 A C -1.375 176.261 177.584 0.088 0.000 1.054 336 A CA -0.541 51.525 52.037 0.049 0.000 0.724 336 A CB 1.904 20.939 19.000 0.057 0.000 1.267 336 A HN 0.395 nan 8.150 nan 0.000 0.418 337 V N 1.950 121.932 119.914 0.113 0.000 2.686 337 V HA 0.570 4.688 4.120 -0.003 0.000 0.306 337 V C -0.833 175.340 176.094 0.131 0.000 1.065 337 V CA -0.502 61.877 62.300 0.132 0.000 0.894 337 V CB 1.828 33.693 31.823 0.069 0.000 1.004 337 V HN 0.734 nan 8.190 nan 0.000 0.424 338 V N 5.313 125.210 119.914 -0.028 0.000 2.531 338 V HA 0.676 4.794 4.120 -0.003 0.000 0.301 338 V C -0.483 175.201 176.094 -0.684 0.000 1.034 338 V CA -0.468 61.660 62.300 -0.287 0.000 0.865 338 V CB 1.895 33.510 31.823 -0.347 0.000 0.995 338 V HN 1.135 nan 8.190 nan 0.000 0.424 339 N N 2.206 120.492 118.700 -0.691 0.000 3.316 339 N HA 0.267 5.005 4.740 -0.003 0.000 0.300 339 N C 0.739 175.916 175.510 -0.555 0.000 1.567 339 N CA -0.387 52.147 53.050 -0.861 0.000 0.821 339 N CB 0.544 38.858 38.487 -0.289 0.000 1.748 339 N HN 0.521 nan 8.380 nan 0.000 0.603 340 E N -0.880 119.174 120.200 -0.243 0.000 2.209 340 E HA -0.262 4.087 4.350 -0.003 0.000 0.196 340 E C 0.388 176.962 176.600 -0.042 0.000 0.993 340 E CA 1.478 57.845 56.400 -0.055 0.000 0.819 340 E CB -0.625 29.034 29.700 -0.068 0.000 0.745 340 E HN 0.717 nan 8.360 nan 0.000 0.477 341 H N 0.263 119.373 119.070 0.067 0.000 2.551 341 H HA 0.311 4.865 4.556 -0.004 0.000 0.266 341 H C 0.892 176.256 175.328 0.059 0.000 0.964 341 H CA -0.241 55.873 56.048 0.111 0.000 1.180 341 H CB 0.885 30.758 29.762 0.185 0.000 1.408 341 H HN 0.362 nan 8.280 nan 0.000 0.563 342 G N 0.137 108.951 108.800 0.025 0.000 2.320 342 G HA2 0.021 3.979 3.960 -0.003 0.000 0.274 342 G HA3 0.021 3.979 3.960 -0.003 0.000 0.274 342 G C -1.598 172.999 174.900 -0.505 0.000 1.324 342 G CA -1.219 43.712 45.100 -0.283 0.000 0.957 342 G HN 0.121 nan 8.290 nan 0.000 0.481 343 R N -0.578 119.501 120.500 -0.701 0.000 2.494 343 R HA 0.715 5.053 4.340 -0.003 0.000 0.305 343 R C -1.423 174.480 176.300 -0.661 0.000 0.959 343 R CA -0.472 55.349 56.100 -0.465 0.000 0.864 343 R CB 1.513 31.722 30.300 -0.152 0.000 1.159 343 R HN 0.321 nan 8.270 nan 0.000 0.446 344 F N 1.719 121.695 119.950 0.043 0.000 2.588 344 F HA 0.476 5.005 4.527 0.003 0.000 0.310 344 F C -0.631 175.216 175.800 0.079 0.000 1.082 344 F CA -1.136 56.916 58.000 0.087 0.000 0.929 344 F CB 1.521 40.514 39.000 -0.011 0.000 1.254 344 F HN 0.344 nan 8.300 nan 0.000 0.455 345 F N 3.588 123.648 119.950 0.183 0.000 2.507 345 F HA 0.804 5.329 4.527 -0.003 0.000 0.325 345 F C -1.823 174.001 175.800 0.039 0.000 1.116 345 F CA -0.913 57.106 58.000 0.032 0.000 0.930 345 F CB 1.053 40.037 39.000 -0.026 0.000 1.146 345 F HN 0.337 nan 8.300 nan 0.000 0.447 346 L N 6.331 127.019 121.223 -0.891 0.000 2.365 346 L HA 0.568 4.906 4.340 -0.003 0.000 0.273 346 L C -0.313 176.000 176.870 -0.928 0.000 1.000 346 L CA -1.055 53.354 54.840 -0.717 0.000 0.819 346 L CB 2.184 43.891 42.059 -0.586 0.000 1.284 346 L HN 0.584 nan 8.230 nan 0.000 0.418 347 R N 3.421 123.614 120.500 -0.513 0.000 2.438 347 R HA 0.143 4.481 4.340 -0.003 0.000 0.287 347 R C -1.473 174.677 176.300 -0.249 0.000 1.077 347 R CA -1.448 54.477 56.100 -0.291 0.000 1.034 347 R CB 0.775 31.032 30.300 -0.071 0.000 0.993 347 R HN 0.395 nan 8.270 nan 0.000 0.459 348 P HA -0.202 nan 4.420 nan 0.000 0.216 348 P C 0.140 177.396 177.300 -0.074 0.000 1.153 348 P CA 1.507 64.542 63.100 -0.108 0.000 0.858 348 P CB 0.339 32.014 31.700 -0.042 0.000 0.789 349 E N -0.260 119.910 120.200 -0.050 0.000 2.118 349 E HA -0.125 4.223 4.350 -0.003 0.000 0.195 349 E C 2.156 178.727 176.600 -0.048 0.000 0.992 349 E CA 1.816 58.198 56.400 -0.030 0.000 0.804 349 E CB -1.611 28.081 29.700 -0.014 0.000 0.741 349 E HN 0.301 nan 8.360 nan 0.000 0.458 350 T N 0.451 114.953 114.554 -0.087 0.000 2.698 350 T HA -0.052 4.296 4.350 -0.003 0.000 0.260 350 T C 2.007 176.618 174.700 -0.149 0.000 1.044 350 T CA 1.355 63.390 62.100 -0.109 0.000 1.149 350 T CB -0.517 68.270 68.868 -0.135 0.000 0.864 350 T HN 0.299 nan 8.240 nan 0.000 0.419 351 A N 1.512 124.171 122.820 -0.268 0.000 1.858 351 A HA 0.028 4.347 4.320 -0.003 0.000 0.216 351 A C 2.225 179.777 177.584 -0.054 0.000 1.190 351 A CA 1.257 53.033 52.037 -0.433 0.000 0.617 351 A CB -0.988 17.457 19.000 -0.926 0.000 0.827 351 A HN 0.488 nan 8.150 nan 0.000 0.443 352 L N -1.061 120.173 121.223 0.018 0.000 2.549 352 L HA -0.058 4.280 4.340 -0.003 0.000 0.229 352 L C 2.420 179.343 176.870 0.088 0.000 1.158 352 L CA 0.637 55.552 54.840 0.126 0.000 0.842 352 L CB -0.342 41.769 42.059 0.086 0.000 0.952 352 L HN 0.466 nan 8.230 nan 0.000 0.452 353 A N -1.306 121.540 122.820 0.044 0.000 2.303 353 A HA 0.008 4.326 4.320 -0.003 0.000 0.217 353 A C 0.457 178.066 177.584 0.041 0.000 1.205 353 A CA -0.195 51.864 52.037 0.035 0.000 0.875 353 A CB -0.100 18.907 19.000 0.011 0.000 0.910 353 A HN 0.273 nan 8.150 nan 0.000 0.501 354 D N 0.001 120.435 120.400 0.057 0.000 2.325 354 D HA 0.354 4.993 4.640 -0.003 0.000 0.251 354 D C -1.720 174.645 176.300 0.107 0.000 1.196 354 D CA -1.744 52.294 54.000 0.065 0.000 0.866 354 D CB 1.375 42.203 40.800 0.046 0.000 1.101 354 D HN -0.026 nan 8.370 nan 0.000 0.476 355 P HA -0.186 nan 4.420 nan 0.000 0.216 355 P C 0.871 178.218 177.300 0.078 0.000 1.150 355 P CA 1.174 64.312 63.100 0.063 0.000 0.843 355 P CB 0.260 31.983 31.700 0.039 0.000 0.787 356 Q N -1.961 117.890 119.800 0.084 0.000 2.079 356 Q HA -0.108 4.230 4.340 -0.003 0.000 0.200 356 Q C 1.934 178.023 176.000 0.149 0.000 0.974 356 Q CA 1.264 57.121 55.803 0.089 0.000 0.840 356 Q CB -1.299 27.473 28.738 0.055 0.000 0.898 356 Q HN 0.233 nan 8.270 nan 0.000 0.430 357 F N 0.022 119.985 119.950 0.022 0.000 2.146 357 F HA -0.145 4.380 4.527 -0.003 0.000 0.298 357 F C 1.822 177.721 175.800 0.165 0.000 1.096 357 F CA 0.795 58.833 58.000 0.064 0.000 1.275 357 F CB -0.160 38.832 39.000 -0.013 0.000 1.008 357 F HN -0.141 nan 8.300 nan 0.000 0.480 358 V N 0.316 120.306 119.914 0.127 0.000 2.343 358 V HA -0.293 3.825 4.120 -0.003 0.000 0.247 358 V C 2.702 178.779 176.094 -0.028 0.000 1.051 358 V CA 1.735 64.049 62.300 0.023 0.000 1.036 358 V CB -1.497 30.364 31.823 0.064 0.000 0.654 358 V HN 0.451 nan 8.190 nan 0.000 0.451 359 A N -0.996 121.836 122.820 0.020 0.000 1.933 359 A HA -0.272 4.046 4.320 -0.003 0.000 0.218 359 A C 1.949 179.535 177.584 0.002 0.000 1.175 359 A CA 1.845 53.887 52.037 0.009 0.000 0.628 359 A CB -0.867 18.155 19.000 0.036 0.000 0.814 359 A HN 0.742 nan 8.150 nan 0.000 0.444 360 W N 0.708 121.900 121.300 -0.179 0.000 2.355 360 W HA -0.151 4.507 4.660 -0.003 0.000 0.309 360 W C 1.712 178.073 176.519 -0.264 0.000 1.206 360 W CA 1.844 59.063 57.345 -0.210 0.000 1.284 360 W CB -0.363 28.947 29.460 -0.249 0.000 1.145 360 W HN 0.244 nan 8.180 nan 0.000 0.502 361 L N 0.305 121.335 121.223 -0.321 0.000 2.042 361 L HA -0.135 4.203 4.340 -0.003 0.000 0.210 361 L C 2.493 179.128 176.870 -0.390 0.000 1.076 361 L CA 1.601 56.149 54.840 -0.487 0.000 0.749 361 L CB -1.373 40.484 42.059 -0.336 0.000 0.893 361 L HN 0.260 nan 8.230 nan 0.000 0.432 362 G N -1.886 106.761 108.800 -0.255 0.000 2.985 362 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.209 362 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.209 362 G C 0.239 175.025 174.900 -0.191 0.000 1.165 362 G CA -0.205 44.778 45.100 -0.196 0.000 0.776 362 G HN 0.153 nan 8.290 nan 0.000 0.541 363 D N 0.901 121.158 120.400 -0.238 0.000 2.336 363 D HA 0.065 4.703 4.640 -0.003 0.000 0.249 363 D C 1.196 177.364 176.300 -0.220 0.000 1.213 363 D CA -0.366 53.519 54.000 -0.192 0.000 0.870 363 D CB 0.840 41.542 40.800 -0.163 0.000 1.076 363 D HN 0.110 nan 8.370 nan 0.000 0.483 364 E N 2.209 122.317 120.200 -0.153 0.000 2.265 364 E HA -0.159 4.190 4.350 -0.003 0.000 0.196 364 E C 1.222 177.752 176.600 -0.118 0.000 0.996 364 E CA 1.017 57.336 56.400 -0.135 0.000 0.832 364 E CB 0.252 29.895 29.700 -0.095 0.000 0.756 364 E HN 0.615 nan 8.360 nan 0.000 0.491 365 T N -1.582 112.911 114.554 -0.101 0.000 3.088 365 T HA 0.060 4.408 4.350 -0.003 0.000 0.259 365 T C 0.734 175.391 174.700 -0.071 0.000 1.122 365 T CA -0.053 62.008 62.100 -0.066 0.000 1.095 365 T CB 0.178 69.026 68.868 -0.034 0.000 0.930 365 T HN -0.184 nan 8.240 nan 0.000 0.508 366 K N 2.816 123.125 120.400 -0.150 0.000 2.268 366 K HA 0.351 4.670 4.320 -0.003 0.000 0.276 366 K C -0.326 176.132 176.600 -0.236 0.000 1.080 366 K CA -0.380 55.800 56.287 -0.178 0.000 0.910 366 K CB 1.086 33.336 32.500 -0.417 0.000 1.163 366 K HN 0.195 nan 8.250 nan 0.000 0.465 367 K N 2.622 122.973 120.400 -0.082 0.000 2.249 367 K HA 0.252 4.570 4.320 -0.003 0.000 0.280 367 K C -0.092 176.501 176.600 -0.011 0.000 1.033 367 K CA -0.539 55.716 56.287 -0.054 0.000 0.946 367 K CB 0.728 33.234 32.500 0.010 0.000 1.005 367 K HN 0.261 nan 8.250 nan 0.000 0.469 368 K N 0.574 120.952 120.400 -0.038 0.000 2.371 368 K HA 0.383 4.701 4.320 -0.003 0.000 0.251 368 K C -0.751 175.913 176.600 0.107 0.000 0.934 368 K CA -0.447 55.862 56.287 0.037 0.000 0.798 368 K CB 1.987 34.440 32.500 -0.078 0.000 1.204 368 K HN 0.311 nan 8.250 nan 0.000 0.427 369 S N 2.777 118.597 115.700 0.200 0.000 2.449 369 S HA 0.643 5.112 4.470 -0.003 0.000 0.310 369 S C -0.616 174.115 174.600 0.219 0.000 1.096 369 S CA -0.795 57.568 58.200 0.272 0.000 1.095 369 S CB 0.445 63.847 63.200 0.338 0.000 1.007 369 S HN 0.463 nan 8.310 nan 0.000 0.474 370 M N 1.908 121.594 119.600 0.144 0.000 2.948 370 M HA 0.578 5.056 4.480 -0.003 0.000 0.278 370 M C -1.642 174.698 176.300 0.066 0.000 1.293 370 M CA -0.735 54.626 55.300 0.102 0.000 0.777 370 M CB 1.700 34.323 32.600 0.038 0.000 1.713 370 M HN 0.609 nan 8.290 nan 0.000 0.444 371 F N 1.606 121.518 119.950 -0.062 0.000 2.499 371 F HA 0.362 4.888 4.527 -0.002 0.000 0.333 371 F C -0.459 175.293 175.800 -0.081 0.000 1.138 371 F CA -0.151 57.792 58.000 -0.095 0.000 0.945 371 F CB 0.861 39.822 39.000 -0.064 0.000 1.181 371 F HN 0.714 nan 8.300 nan 0.000 0.435 372 D N 3.420 123.536 120.400 -0.474 0.000 2.848 372 D HA -0.212 4.426 4.640 -0.003 0.000 0.245 372 D C 0.963 177.163 176.300 -0.167 0.000 1.122 372 D CA 1.013 54.834 54.000 -0.300 0.000 0.769 372 D CB -0.722 40.001 40.800 -0.129 0.000 1.025 372 D HN 0.620 nan 8.370 nan 0.000 0.423 373 S N 0.537 116.131 115.700 -0.178 0.000 2.419 373 S HA -0.223 4.245 4.470 -0.003 0.000 0.233 373 S C 1.856 176.353 174.600 -0.172 0.000 1.016 373 S CA 1.366 59.481 58.200 -0.142 0.000 0.974 373 S CB 0.027 63.148 63.200 -0.131 0.000 0.786 373 S HN 0.551 nan 8.310 nan 0.000 0.492 374 K N 1.853 122.141 120.400 -0.187 0.000 2.057 374 K HA -0.099 4.219 4.320 -0.003 0.000 0.207 374 K C 2.514 178.865 176.600 -0.415 0.000 1.049 374 K CA 1.220 57.384 56.287 -0.204 0.000 0.931 374 K CB -0.254 32.178 32.500 -0.113 0.000 0.714 374 K HN 0.454 nan 8.250 nan 0.000 0.440 375 R N 0.184 120.365 120.500 -0.532 0.000 2.083 375 R HA -0.156 4.183 4.340 -0.003 0.000 0.237 375 R C 2.103 178.073 176.300 -0.550 0.000 1.137 375 R CA 1.643 57.179 56.100 -0.940 0.000 0.951 375 R CB -0.429 29.610 30.300 -0.436 0.000 0.851 375 R HN 0.288 nan 8.270 nan 0.000 0.434 376 A N 0.696 123.350 122.820 -0.275 0.000 1.898 376 A HA -0.036 4.283 4.320 -0.003 0.000 0.216 376 A C 2.402 179.895 177.584 -0.152 0.000 1.181 376 A CA 1.536 53.481 52.037 -0.152 0.000 0.620 376 A CB -0.802 18.150 19.000 -0.080 0.000 0.819 376 A HN 0.571 nan 8.150 nan 0.000 0.442 377 A N -0.529 122.183 122.820 -0.179 0.000 1.883 377 A HA -0.031 4.287 4.320 -0.003 0.000 0.217 377 A C 2.239 179.726 177.584 -0.162 0.000 1.186 377 A CA 1.929 53.870 52.037 -0.160 0.000 0.624 377 A CB -0.939 17.970 19.000 -0.151 0.000 0.822 377 A HN 0.395 nan 8.150 nan 0.000 0.444 378 V N -0.273 119.541 119.914 -0.167 0.000 2.358 378 V HA -0.190 3.928 4.120 -0.003 0.000 0.246 378 V C 3.049 179.234 176.094 0.153 0.000 1.047 378 V CA 1.777 64.069 62.300 -0.013 0.000 1.035 378 V CB -1.207 30.680 31.823 0.108 0.000 0.658 378 V HN 0.612 nan 8.190 nan 0.000 0.452 379 A N -0.252 122.601 122.820 0.054 0.000 1.940 379 A HA -0.170 4.148 4.320 -0.003 0.000 0.219 379 A C 2.207 179.864 177.584 0.122 0.000 1.176 379 A CA 1.806 53.925 52.037 0.138 0.000 0.631 379 A CB -0.512 18.505 19.000 0.028 0.000 0.814 379 A HN 0.516 nan 8.150 nan 0.000 0.446 380 L N -1.125 120.104 121.223 0.010 0.000 2.156 380 L HA -0.128 4.211 4.340 -0.003 0.000 0.208 380 L C 2.516 179.332 176.870 -0.090 0.000 1.095 380 L CA 1.279 56.107 54.840 -0.021 0.000 0.770 380 L CB -0.342 41.683 42.059 -0.056 0.000 0.914 380 L HN 0.333 nan 8.230 nan 0.000 0.439 381 K N -0.554 119.701 120.400 -0.241 0.000 2.063 381 K HA -0.208 4.111 4.320 -0.003 0.000 0.208 381 K C 1.859 178.153 176.600 -0.510 0.000 1.048 381 K CA 1.741 57.651 56.287 -0.627 0.000 0.928 381 K CB -0.242 31.492 32.500 -1.278 0.000 0.713 381 K HN 0.265 nan 8.250 nan 0.000 0.442 382 W N 1.264 122.459 121.300 -0.175 0.000 2.525 382 W HA -0.084 4.574 4.660 -0.003 0.000 0.259 382 W C 1.412 177.969 176.519 0.064 0.000 1.253 382 W CA 0.707 58.131 57.345 0.132 0.000 1.262 382 W CB 0.194 29.760 29.460 0.176 0.000 1.122 382 W HN -0.036 nan 8.180 nan 0.000 0.607 383 K N -0.482 120.027 120.400 0.182 0.000 2.372 383 K HA 0.250 4.568 4.320 -0.003 0.000 0.200 383 K C 1.288 177.920 176.600 0.053 0.000 1.022 383 K CA 0.513 56.871 56.287 0.118 0.000 1.125 383 K CB 0.477 33.033 32.500 0.092 0.000 0.855 383 K HN 0.023 nan 8.250 nan 0.000 0.524 384 G N 2.012 110.814 108.800 0.003 0.000 2.160 384 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.251 384 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.251 384 G C -0.024 174.849 174.900 -0.046 0.000 1.008 384 G CA 0.013 45.098 45.100 -0.026 0.000 0.724 384 G HN 0.259 nan 8.290 nan 0.000 0.514 385 I N 0.151 120.682 120.570 -0.065 0.000 2.404 385 I HA 0.407 4.575 4.170 -0.003 0.000 0.293 385 I C 0.280 176.331 176.117 -0.110 0.000 0.992 385 I CA -0.780 60.483 61.300 -0.062 0.000 1.149 385 I CB 1.904 39.890 38.000 -0.023 0.000 1.315 385 I HN 0.171 nan 8.210 nan 0.000 0.446 386 E N 5.842 125.977 120.200 -0.110 0.000 2.197 386 E HA 0.376 4.725 4.350 -0.003 0.000 0.281 386 E C -1.533 174.980 176.600 -0.145 0.000 0.995 386 E CA -0.860 55.460 56.400 -0.133 0.000 0.808 386 E CB 1.737 31.367 29.700 -0.117 0.000 1.093 386 E HN 0.362 nan 8.360 nan 0.000 0.394 387 L N 5.791 126.920 121.223 -0.156 0.000 2.287 387 L HA 0.425 4.764 4.340 -0.003 0.000 0.287 387 L C -1.455 175.309 176.870 -0.178 0.000 1.022 387 L CA -0.180 54.554 54.840 -0.177 0.000 0.814 387 L CB 0.691 42.656 42.059 -0.157 0.000 1.217 387 L HN 0.669 nan 8.230 nan 0.000 0.420 388 C N 2.248 121.420 119.300 -0.214 0.000 3.108 388 C HA 0.825 5.283 4.460 -0.003 0.000 0.321 388 C C 1.119 175.974 174.990 -0.226 0.000 1.357 388 C CA -0.104 58.801 59.018 -0.189 0.000 1.562 388 C CB 1.367 29.006 27.740 -0.169 0.000 2.003 388 C HN 1.087 nan 8.230 nan 0.000 0.460 389 G N 0.357 109.053 108.800 -0.174 0.000 2.143 389 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.248 389 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.248 389 G C -0.127 174.692 174.900 -0.136 0.000 0.991 389 G CA 0.317 45.317 45.100 -0.167 0.000 0.689 389 G HN 0.874 nan 8.290 nan 0.000 0.522 390 V N 1.942 121.786 119.914 -0.116 0.000 2.397 390 V HA 0.368 4.486 4.120 -0.003 0.000 0.262 390 V C 1.594 177.669 176.094 -0.033 0.000 1.047 390 V CA 0.957 63.211 62.300 -0.076 0.000 1.003 390 V CB 1.009 32.780 31.823 -0.087 0.000 1.037 390 V HN 0.791 nan 8.190 nan 0.000 0.480 391 S N 4.100 119.811 115.700 0.017 0.000 2.517 391 S HA 0.243 4.711 4.470 -0.003 0.000 0.214 391 S C -0.045 174.647 174.600 0.155 0.000 0.991 391 S CA -0.069 58.166 58.200 0.058 0.000 0.906 391 S CB 0.123 63.355 63.200 0.053 0.000 0.789 391 S HN 0.550 nan 8.310 nan 0.000 0.513 392 F N 1.717 121.649 119.950 -0.031 0.000 2.588 392 F HA 0.528 5.054 4.527 -0.003 0.000 0.318 392 F C -2.072 173.702 175.800 -0.043 0.000 1.155 392 F CA -1.034 56.948 58.000 -0.030 0.000 0.967 392 F CB 1.772 40.758 39.000 -0.022 0.000 1.236 392 F HN -0.042 nan 8.300 nan 0.000 0.455 393 D N 6.265 126.196 120.400 -0.782 0.000 2.462 393 D HA 0.152 4.790 4.640 -0.003 0.000 0.245 393 D C 0.604 176.308 176.300 -0.993 0.000 1.122 393 D CA -0.294 53.313 54.000 -0.656 0.000 0.864 393 D CB 1.725 42.283 40.800 -0.402 0.000 1.098 393 D HN 0.687 nan 8.370 nan 0.000 0.541 394 L N 5.178 125.895 121.223 -0.844 0.000 2.127 394 L HA -0.107 4.231 4.340 -0.003 0.000 0.211 394 L C 1.852 178.442 176.870 -0.467 0.000 1.089 394 L CA 1.473 55.941 54.840 -0.620 0.000 0.757 394 L CB -0.568 41.435 42.059 -0.094 0.000 0.899 394 L HN 0.531 nan 8.230 nan 0.000 0.434 395 L N -0.925 119.852 121.223 -0.743 0.000 2.017 395 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 395 L C 2.254 178.924 176.870 -0.332 0.000 1.073 395 L CA 1.887 56.238 54.840 -0.814 0.000 0.745 395 L CB -0.629 40.663 42.059 -1.278 0.000 0.894 395 L HN 0.277 nan 8.230 nan 0.000 0.432 396 L N -0.574 120.456 121.223 -0.322 0.000 2.093 396 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 396 L C 2.689 179.553 176.870 -0.010 0.000 1.085 396 L CA 1.000 55.772 54.840 -0.115 0.000 0.755 396 L CB -0.995 40.977 42.059 -0.146 0.000 0.904 396 L HN 0.397 nan 8.230 nan 0.000 0.435 397 A N 0.290 123.032 122.820 -0.131 0.000 1.877 397 A HA -0.172 4.146 4.320 -0.003 0.000 0.216 397 A C 2.557 180.291 177.584 0.250 0.000 1.186 397 A CA 1.788 53.860 52.037 0.058 0.000 0.620 397 A CB -0.709 18.309 19.000 0.031 0.000 0.822 397 A HN 0.384 nan 8.150 nan 0.000 0.443 398 A N -1.510 121.448 122.820 0.231 0.000 1.902 398 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 398 A C 2.149 179.899 177.584 0.276 0.000 1.181 398 A CA 1.722 53.989 52.037 0.384 0.000 0.623 398 A CB -0.862 18.337 19.000 0.331 0.000 0.818 398 A HN 0.750 nan 8.150 nan 0.000 0.443 399 Y N 0.659 121.006 120.300 0.079 0.000 2.165 399 Y HA -0.187 4.361 4.550 -0.003 0.000 0.286 399 Y C 1.916 177.856 175.900 0.067 0.000 1.155 399 Y CA 1.845 59.981 58.100 0.059 0.000 1.164 399 Y CB -0.367 38.098 38.460 0.009 0.000 0.978 399 Y HN 0.221 nan 8.280 nan 0.000 0.513 400 L N -0.711 120.511 121.223 -0.002 0.000 2.093 400 L HA -0.221 4.117 4.340 -0.003 0.000 0.208 400 L C 2.462 179.295 176.870 -0.062 0.000 1.085 400 L CA 1.043 55.818 54.840 -0.109 0.000 0.755 400 L CB -0.590 41.475 42.059 0.010 0.000 0.904 400 L HN 0.279 nan 8.230 nan 0.000 0.435 401 L N -0.872 120.378 121.223 0.045 0.000 2.093 401 L HA -0.096 4.243 4.340 -0.003 0.000 0.208 401 L C 0.251 177.183 176.870 0.103 0.000 1.085 401 L CA 0.914 55.791 54.840 0.061 0.000 0.755 401 L CB -0.071 42.034 42.059 0.078 0.000 0.904 401 L HN 0.268 nan 8.230 nan 0.000 0.435 402 D N -1.850 118.601 120.400 0.085 0.000 2.296 402 D HA 0.084 4.723 4.640 -0.003 0.000 0.224 402 D C -2.044 174.300 176.300 0.073 0.000 1.324 402 D CA -1.033 53.042 54.000 0.125 0.000 0.940 402 D CB 1.134 42.008 40.800 0.124 0.000 1.492 402 D HN -0.216 nan 8.370 nan 0.000 0.531 403 P HA -0.056 nan 4.420 nan 0.000 0.222 403 P C 1.080 178.455 177.300 0.125 0.000 1.147 403 P CA 0.511 63.622 63.100 0.018 0.000 0.790 403 P CB 0.329 31.926 31.700 -0.172 0.000 0.780 404 A N -0.003 122.877 122.820 0.100 0.000 2.119 404 A HA -0.146 4.173 4.320 -0.003 0.000 0.217 404 A C 2.353 179.995 177.584 0.097 0.000 1.153 404 A CA 1.166 53.261 52.037 0.096 0.000 0.692 404 A CB -1.036 18.015 19.000 0.084 0.000 0.799 404 A HN 0.120 nan 8.150 nan 0.000 0.458 405 Q N -0.376 119.488 119.800 0.108 0.000 2.291 405 Q HA 0.103 4.442 4.340 -0.003 0.000 0.205 405 Q C 1.198 177.271 176.000 0.123 0.000 0.970 405 Q CA 1.200 57.066 55.803 0.105 0.000 0.876 405 Q CB -0.583 28.225 28.738 0.116 0.000 0.935 405 Q HN 0.973 nan 8.270 nan 0.000 0.455 406 G N -0.236 108.652 108.800 0.147 0.000 2.221 406 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.265 406 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.265 406 G C -0.210 174.785 174.900 0.160 0.000 1.041 406 G CA 0.230 45.418 45.100 0.147 0.000 0.807 406 G HN 0.286 nan 8.290 nan 0.000 0.502 407 V N 1.489 121.518 119.914 0.192 0.000 2.509 407 V HA 0.218 4.336 4.120 -0.003 0.000 0.297 407 V C 1.301 177.544 176.094 0.249 0.000 1.014 407 V CA 1.304 63.739 62.300 0.225 0.000 1.127 407 V CB 0.931 32.916 31.823 0.270 0.000 0.925 407 V HN 0.659 nan 8.190 nan 0.000 0.480 408 D N 2.004 122.557 120.400 0.255 0.000 2.520 408 D HA 0.123 4.762 4.640 -0.003 0.000 0.223 408 D C -0.014 176.477 176.300 0.318 0.000 1.186 408 D CA -0.043 54.120 54.000 0.271 0.000 0.821 408 D CB 0.724 41.626 40.800 0.170 0.000 1.072 408 D HN 0.660 nan 8.370 nan 0.000 0.518 409 D N -1.157 119.352 120.400 0.181 0.000 2.615 409 D HA 0.096 4.734 4.640 -0.003 0.000 0.267 409 D C 0.981 176.881 176.300 -0.667 0.000 1.236 409 D CA -0.814 53.021 54.000 -0.274 0.000 0.839 409 D CB 1.496 42.242 40.800 -0.090 0.000 1.380 409 D HN -0.249 nan 8.370 nan 0.000 0.433 410 V N 0.658 119.946 119.914 -1.043 0.000 2.332 410 V HA -0.206 3.913 4.120 -0.003 0.000 0.248 410 V C 2.604 178.567 176.094 -0.219 0.000 1.055 410 V CA 2.836 64.713 62.300 -0.705 0.000 1.038 410 V CB -1.140 30.373 31.823 -0.516 0.000 0.651 410 V HN 0.797 nan 8.190 nan 0.000 0.450 411 A N -0.087 122.665 122.820 -0.114 0.000 1.940 411 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 411 A C 2.416 180.036 177.584 0.060 0.000 1.176 411 A CA 2.204 54.253 52.037 0.020 0.000 0.631 411 A CB -0.732 18.293 19.000 0.041 0.000 0.814 411 A HN 0.596 nan 8.150 nan 0.000 0.446 412 A N -0.339 122.510 122.820 0.049 0.000 1.930 412 A HA 0.218 4.536 4.320 -0.003 0.000 0.217 412 A C 2.483 180.164 177.584 0.163 0.000 1.175 412 A CA 1.927 54.028 52.037 0.107 0.000 0.627 412 A CB -0.903 18.168 19.000 0.119 0.000 0.815 412 A HN 1.009 nan 8.150 nan 0.000 0.443 413 A N -0.117 122.809 122.820 0.176 0.000 1.898 413 A HA 0.221 4.539 4.320 -0.003 0.000 0.216 413 A C 2.493 180.272 177.584 0.324 0.000 1.181 413 A CA 1.887 54.088 52.037 0.273 0.000 0.620 413 A CB -0.988 18.131 19.000 0.197 0.000 0.819 413 A HN 1.014 nan 8.150 nan 0.000 0.442 414 A N -0.257 122.678 122.820 0.193 0.000 1.933 414 A HA -0.173 4.145 4.320 -0.003 0.000 0.218 414 A C 2.097 179.843 177.584 0.270 0.000 1.175 414 A CA 1.956 54.128 52.037 0.226 0.000 0.628 414 A CB -0.455 18.654 19.000 0.181 0.000 0.814 414 A HN 0.524 nan 8.150 nan 0.000 0.444 415 K N -0.825 119.700 120.400 0.208 0.000 2.280 415 K HA -0.071 4.247 4.320 -0.003 0.000 0.202 415 K C 1.877 178.563 176.600 0.143 0.000 1.047 415 K CA 1.332 57.715 56.287 0.161 0.000 0.942 415 K CB -0.247 32.324 32.500 0.118 0.000 0.739 415 K HN 0.552 nan 8.250 nan 0.000 0.457 416 M N 0.213 119.918 119.600 0.176 0.000 2.279 416 M HA -0.126 4.352 4.480 -0.003 0.000 0.264 416 M C 0.920 177.251 176.300 0.050 0.000 1.062 416 M CA 1.339 56.705 55.300 0.110 0.000 1.099 416 M CB 0.232 32.921 32.600 0.147 0.000 1.394 416 M HN -0.122 nan 8.290 nan 0.000 0.426 417 K N 0.415 120.885 120.400 0.116 0.000 2.593 417 K HA 0.143 4.461 4.320 -0.003 0.000 0.208 417 K C -0.043 176.634 176.600 0.129 0.000 1.051 417 K CA 0.082 56.419 56.287 0.082 0.000 1.111 417 K CB 0.640 33.209 32.500 0.114 0.000 0.849 417 K HN 0.223 nan 8.250 nan 0.000 0.479 418 Q N -0.826 119.045 119.800 0.119 0.000 2.481 418 Q HA -0.267 4.071 4.340 -0.003 0.000 0.272 418 Q C -0.703 175.382 176.000 0.141 0.000 1.157 418 Q CA 0.932 56.796 55.803 0.101 0.000 0.935 418 Q CB -2.918 25.855 28.738 0.057 0.000 1.338 418 Q HN 0.514 nan 8.270 nan 0.000 0.494 419 Y N 0.010 120.351 120.300 0.068 0.000 2.342 419 Y HA 0.324 4.876 4.550 0.002 0.000 0.338 419 Y C 0.778 176.715 175.900 0.061 0.000 0.965 419 Y CA -0.297 57.844 58.100 0.070 0.000 1.159 419 Y CB 0.903 39.421 38.460 0.096 0.000 1.157 419 Y HN 0.029 nan 8.280 nan 0.000 0.486 420 E N 3.762 123.913 120.200 -0.082 0.000 2.758 420 E HA 0.237 4.586 4.350 -0.003 0.000 0.215 420 E C 0.207 176.766 176.600 -0.068 0.000 0.985 420 E CA -0.151 56.249 56.400 0.000 0.000 1.102 420 E CB 0.856 30.552 29.700 -0.005 0.000 1.042 420 E HN 0.647 nan 8.360 nan 0.000 0.480 421 A N 1.406 124.073 122.820 -0.255 0.000 2.840 421 A HA 0.309 4.627 4.320 -0.003 0.000 0.269 421 A C -0.046 177.598 177.584 0.100 0.000 1.439 421 A CA 0.001 51.951 52.037 -0.145 0.000 1.083 421 A CB 0.035 18.839 19.000 -0.328 0.000 1.019 421 A HN 0.107 nan 8.150 nan 0.000 0.607 422 V N -0.365 119.631 119.914 0.137 0.000 3.000 422 V HA 0.455 4.573 4.120 -0.003 0.000 0.300 422 V C -1.004 175.159 176.094 0.115 0.000 1.251 422 V CA -1.001 61.392 62.300 0.154 0.000 0.972 422 V CB 1.985 33.919 31.823 0.184 0.000 1.065 422 V HN 0.667 nan 8.190 nan 0.000 0.431 423 R N 5.102 125.678 120.500 0.128 0.000 2.500 423 R HA 0.553 4.891 4.340 -0.003 0.000 0.275 423 R C -2.568 173.770 176.300 0.063 0.000 1.051 423 R CA -1.649 54.478 56.100 0.045 0.000 1.088 423 R CB 0.953 31.210 30.300 -0.072 0.000 1.063 423 R HN 0.493 nan 8.270 nan 0.000 0.511 424 P HA 0.014 nan 4.420 nan 0.000 0.271 424 P C -0.284 176.987 177.300 -0.050 0.000 1.218 424 P CA -0.126 62.978 63.100 0.006 0.000 0.780 424 P CB 0.637 32.338 31.700 0.001 0.000 0.901 425 D N 1.262 121.680 120.400 0.031 0.000 2.149 425 D HA -0.189 4.449 4.640 -0.003 0.000 0.198 425 D C 1.567 177.852 176.300 -0.026 0.000 0.990 425 D CA 1.366 55.389 54.000 0.038 0.000 0.839 425 D CB -0.202 40.768 40.800 0.284 0.000 0.948 425 D HN 0.597 nan 8.370 nan 0.000 0.460 426 E N 0.407 120.625 120.200 0.029 0.000 2.118 426 E HA -0.175 4.174 4.350 -0.003 0.000 0.195 426 E C 1.926 178.501 176.600 -0.041 0.000 0.992 426 E CA 1.049 57.467 56.400 0.031 0.000 0.804 426 E CB 0.035 29.758 29.700 0.037 0.000 0.741 426 E HN 0.192 nan 8.360 nan 0.000 0.458 427 A N 0.133 122.893 122.820 -0.099 0.000 1.969 427 A HA -0.096 4.223 4.320 -0.003 0.000 0.218 427 A C 2.267 179.722 177.584 -0.214 0.000 1.169 427 A CA 1.272 53.233 52.037 -0.127 0.000 0.635 427 A CB -0.196 18.731 19.000 -0.120 0.000 0.810 427 A HN 0.218 nan 8.150 nan 0.000 0.445 428 V N -2.049 117.624 119.914 -0.401 0.000 2.500 428 V HA -0.144 3.974 4.120 -0.003 0.000 0.243 428 V C 2.114 177.941 176.094 -0.445 0.000 1.039 428 V CA 1.405 63.352 62.300 -0.588 0.000 1.053 428 V CB -0.932 30.177 31.823 -1.190 0.000 0.695 428 V HN 0.696 nan 8.190 nan 0.000 0.463 429 Y N 0.514 120.758 120.300 -0.094 0.000 2.503 429 Y HA 0.499 5.049 4.550 -0.001 0.000 0.278 429 Y C 1.490 177.375 175.900 -0.025 0.000 1.111 429 Y CA 0.419 58.495 58.100 -0.039 0.000 1.270 429 Y CB 0.331 38.785 38.460 -0.009 0.000 1.063 429 Y HN 0.382 nan 8.280 nan 0.000 0.548 430 G N 0.625 109.477 108.800 0.087 0.000 2.712 430 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.683 430 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.683 430 G C 0.007 174.946 174.900 0.066 0.000 1.320 430 G CA -0.638 44.495 45.100 0.055 0.000 0.847 430 G HN -0.061 nan 8.290 nan 0.000 0.553 431 K N 0.143 120.569 120.400 0.043 0.000 1.993 431 K HA 0.172 4.490 4.320 -0.003 0.000 0.220 431 K C 2.223 178.848 176.600 0.042 0.000 1.014 431 K CA 1.806 58.118 56.287 0.040 0.000 1.028 431 K CB -0.962 31.555 32.500 0.028 0.000 0.862 431 K HN 1.140 nan 8.250 nan 0.000 0.446 432 G N -0.826 107.993 108.800 0.030 0.000 2.561 432 G HA2 0.190 4.148 3.960 -0.003 0.000 0.197 432 G HA3 0.190 4.148 3.960 -0.003 0.000 0.197 432 G C 1.509 176.420 174.900 0.019 0.000 1.250 432 G CA 0.595 45.710 45.100 0.024 0.000 0.703 432 G HN 0.399 nan 8.290 nan 0.000 0.625 433 A N 0.734 123.563 122.820 0.016 0.000 1.972 433 A HA 0.100 4.418 4.320 -0.003 0.000 0.219 433 A C 1.951 179.544 177.584 0.015 0.000 1.169 433 A CA 1.617 53.661 52.037 0.012 0.000 0.635 433 A CB -0.265 18.741 19.000 0.010 0.000 0.810 433 A HN 0.344 nan 8.150 nan 0.000 0.446 434 K N -0.580 119.831 120.400 0.019 0.000 2.410 434 K HA 0.122 4.440 4.320 -0.003 0.000 0.200 434 K C 0.622 177.241 176.600 0.032 0.000 1.023 434 K CA -0.328 55.972 56.287 0.021 0.000 1.149 434 K CB 0.239 32.749 32.500 0.018 0.000 0.859 434 K HN 0.367 nan 8.250 nan 0.000 0.514 435 R N 1.349 121.870 120.500 0.036 0.000 2.594 435 R HA 0.366 4.704 4.340 -0.003 0.000 0.272 435 R C -0.880 175.450 176.300 0.050 0.000 1.074 435 R CA 0.154 56.286 56.100 0.054 0.000 1.105 435 R CB 0.617 30.942 30.300 0.040 0.000 1.008 435 R HN 0.140 nan 8.270 nan 0.000 0.472 436 A N 2.511 125.380 122.820 0.081 0.000 2.550 436 A HA 0.241 4.559 4.320 -0.003 0.000 0.295 436 A C -1.567 176.099 177.584 0.137 0.000 1.001 436 A CA -0.795 51.283 52.037 0.070 0.000 0.660 436 A CB 0.918 19.949 19.000 0.053 0.000 1.308 436 A HN 0.434 nan 8.150 nan 0.000 0.426 437 V N 3.795 123.769 119.914 0.100 0.000 2.427 437 V HA 0.410 4.529 4.120 -0.003 0.000 0.268 437 V C -1.224 174.954 176.094 0.140 0.000 1.046 437 V CA -0.550 61.847 62.300 0.162 0.000 0.970 437 V CB 0.526 32.400 31.823 0.086 0.000 1.001 437 V HN 0.857 nan 8.190 nan 0.000 0.476 438 P HA 0.173 nan 4.420 nan 0.000 0.274 438 P C -0.406 176.926 177.300 0.054 0.000 1.260 438 P CA -0.543 62.598 63.100 0.068 0.000 0.793 438 P CB 0.701 32.412 31.700 0.018 0.000 1.048 439 D N 0.076 120.490 120.400 0.024 0.000 2.400 439 D HA -0.049 4.590 4.640 -0.003 0.000 0.238 439 D C 1.342 177.642 176.300 0.001 0.000 1.157 439 D CA 0.085 54.095 54.000 0.017 0.000 0.889 439 D CB 0.634 41.438 40.800 0.006 0.000 1.199 439 D HN 0.511 nan 8.370 nan 0.000 0.436 440 E N 1.208 121.409 120.200 0.001 0.000 2.108 440 E HA -0.213 4.135 4.350 -0.003 0.000 0.203 440 E C -0.938 175.586 176.600 -0.127 0.000 1.022 440 E CA 1.437 57.808 56.400 -0.049 0.000 0.823 440 E CB -0.361 29.338 29.700 -0.002 0.000 0.744 440 E HN 0.276 nan 8.360 nan 0.000 0.456 441 P HA -0.164 nan 4.420 nan 0.000 0.215 441 P C 1.453 178.726 177.300 -0.045 0.000 1.157 441 P CA 1.184 64.259 63.100 -0.041 0.000 0.868 441 P CB 0.060 31.749 31.700 -0.019 0.000 0.788 442 V N -0.744 119.142 119.914 -0.046 0.000 2.379 442 V HA -0.185 3.934 4.120 -0.003 0.000 0.245 442 V C 2.371 178.428 176.094 -0.061 0.000 1.044 442 V CA 1.391 63.661 62.300 -0.049 0.000 1.036 442 V CB -1.176 30.615 31.823 -0.054 0.000 0.664 442 V HN 0.043 nan 8.190 nan 0.000 0.453 443 L N 1.045 122.231 121.223 -0.061 0.000 1.994 443 L HA -0.087 4.251 4.340 -0.003 0.000 0.208 443 L C 2.476 179.254 176.870 -0.154 0.000 1.071 443 L CA 2.480 57.310 54.840 -0.016 0.000 0.745 443 L CB -1.007 41.082 42.059 0.049 0.000 0.892 443 L HN 0.212 nan 8.230 nan 0.000 0.431 444 A N -0.865 121.660 122.820 -0.492 0.000 1.883 444 A HA -0.295 4.023 4.320 -0.003 0.000 0.217 444 A C 2.352 179.559 177.584 -0.628 0.000 1.186 444 A CA 1.987 53.459 52.037 -0.942 0.000 0.624 444 A CB -0.847 17.426 19.000 -1.213 0.000 0.822 444 A HN 0.641 nan 8.150 nan 0.000 0.444 445 E N -1.447 118.566 120.200 -0.312 0.000 2.110 445 E HA -0.278 4.070 4.350 -0.003 0.000 0.193 445 E C 1.924 178.455 176.600 -0.115 0.000 0.988 445 E CA 1.356 57.649 56.400 -0.178 0.000 0.804 445 E CB -0.204 29.537 29.700 0.069 0.000 0.745 445 E HN 0.797 nan 8.360 nan 0.000 0.458 446 H N 0.631 119.606 119.070 -0.160 0.000 2.321 446 H HA -0.065 4.489 4.556 -0.004 0.000 0.300 446 H C 2.034 177.312 175.328 -0.083 0.000 1.087 446 H CA 1.782 57.760 56.048 -0.117 0.000 1.319 446 H CB -0.298 29.375 29.762 -0.148 0.000 1.379 446 H HN 0.129 nan 8.280 nan 0.000 0.501 447 L N -0.644 120.486 121.223 -0.156 0.000 2.083 447 L HA -0.140 4.198 4.340 -0.003 0.000 0.209 447 L C 2.547 179.329 176.870 -0.147 0.000 1.083 447 L CA 1.066 55.821 54.840 -0.140 0.000 0.752 447 L CB -0.519 41.587 42.059 0.079 0.000 0.899 447 L HN 0.204 nan 8.230 nan 0.000 0.433 448 V N -0.097 119.686 119.914 -0.219 0.000 2.358 448 V HA -0.240 3.878 4.120 -0.003 0.000 0.246 448 V C 2.621 178.647 176.094 -0.114 0.000 1.047 448 V CA 1.610 63.776 62.300 -0.223 0.000 1.035 448 V CB -0.566 30.951 31.823 -0.510 0.000 0.658 448 V HN 0.403 nan 8.190 nan 0.000 0.452 449 R N -0.173 120.268 120.500 -0.099 0.000 2.120 449 R HA -0.116 4.222 4.340 -0.003 0.000 0.234 449 R C 2.397 178.684 176.300 -0.021 0.000 1.123 449 R CA 1.171 57.268 56.100 -0.004 0.000 0.975 449 R CB -0.212 30.111 30.300 0.039 0.000 0.866 449 R HN 0.498 nan 8.270 nan 0.000 0.446 450 K N 0.086 120.404 120.400 -0.137 0.000 2.062 450 K HA -0.034 4.285 4.320 -0.003 0.000 0.205 450 K C 2.138 178.705 176.600 -0.054 0.000 1.051 450 K CA 1.213 57.412 56.287 -0.147 0.000 0.941 450 K CB -0.076 32.261 32.500 -0.272 0.000 0.719 450 K HN 0.113 nan 8.250 nan 0.000 0.440 451 A N 1.658 124.461 122.820 -0.027 0.000 1.933 451 A HA -0.105 4.214 4.320 -0.003 0.000 0.218 451 A C 2.374 180.007 177.584 0.082 0.000 1.175 451 A CA 1.815 53.876 52.037 0.040 0.000 0.628 451 A CB -0.570 18.446 19.000 0.027 0.000 0.814 451 A HN 0.327 nan 8.150 nan 0.000 0.444 452 A N -0.151 122.705 122.820 0.060 0.000 1.933 452 A HA 0.181 4.499 4.320 -0.003 0.000 0.218 452 A C 2.487 180.140 177.584 0.116 0.000 1.175 452 A CA 1.990 54.103 52.037 0.126 0.000 0.628 452 A CB -0.942 18.138 19.000 0.134 0.000 0.814 452 A HN 1.007 nan 8.150 nan 0.000 0.444 453 A N 0.029 122.840 122.820 -0.016 0.000 1.877 453 A HA -0.076 4.242 4.320 -0.003 0.000 0.216 453 A C 2.111 179.580 177.584 -0.191 0.000 1.186 453 A CA 1.511 53.347 52.037 -0.336 0.000 0.620 453 A CB -0.616 18.210 19.000 -0.290 0.000 0.822 453 A HN 0.487 nan 8.150 nan 0.000 0.443 454 I N -1.714 118.849 120.570 -0.012 0.000 2.226 454 I HA -0.292 3.876 4.170 -0.003 0.000 0.245 454 I C 2.525 178.723 176.117 0.135 0.000 1.100 454 I CA 1.439 62.792 61.300 0.089 0.000 1.374 454 I CB -0.339 37.763 38.000 0.170 0.000 1.057 454 I HN 0.709 nan 8.210 nan 0.000 0.413 455 W N 2.071 123.354 121.300 -0.028 0.000 2.338 455 W HA -0.280 4.376 4.660 -0.008 0.000 0.304 455 W C 2.384 178.873 176.519 -0.050 0.000 1.212 455 W CA 2.054 59.387 57.345 -0.020 0.000 1.264 455 W CB 0.032 29.499 29.460 0.012 0.000 1.142 455 W HN 0.178 nan 8.180 nan 0.000 0.512 456 E N 0.573 120.791 120.200 0.029 0.000 2.158 456 E HA -0.133 4.215 4.350 -0.003 0.000 0.191 456 E C 2.149 178.683 176.600 -0.109 0.000 0.982 456 E CA 1.378 57.738 56.400 -0.066 0.000 0.823 456 E CB -0.812 28.901 29.700 0.023 0.000 0.766 456 E HN 0.330 nan 8.360 nan 0.000 0.468 457 L N 0.458 121.615 121.223 -0.111 0.000 2.509 457 L HA 0.125 4.463 4.340 -0.003 0.000 0.222 457 L C 2.380 179.246 176.870 -0.006 0.000 1.123 457 L CA 0.602 55.452 54.840 0.017 0.000 0.856 457 L CB -0.300 41.780 42.059 0.035 0.000 0.985 457 L HN 0.230 nan 8.230 nan 0.000 0.456 458 E N 1.268 121.294 120.200 -0.289 0.000 2.049 458 E HA -0.321 4.027 4.350 -0.003 0.000 0.198 458 E C 2.310 178.604 176.600 -0.511 0.000 1.007 458 E CA 1.682 57.596 56.400 -0.809 0.000 0.809 458 E CB 0.021 29.183 29.700 -0.897 0.000 0.749 458 E HN 0.339 nan 8.360 nan 0.000 0.450 459 R N 0.243 120.551 120.500 -0.321 0.000 2.080 459 R HA -0.109 4.229 4.340 -0.003 0.000 0.236 459 R C -0.587 175.661 176.300 -0.087 0.000 1.137 459 R CA 2.190 58.169 56.100 -0.202 0.000 0.943 459 R CB -1.007 29.184 30.300 -0.182 0.000 0.846 459 R HN 0.302 nan 8.270 nan 0.000 0.431 460 P HA -0.162 nan 4.420 nan 0.000 0.217 460 P C 1.048 178.347 177.300 -0.003 0.000 1.150 460 P CA 1.382 64.477 63.100 -0.008 0.000 0.832 460 P CB -0.182 31.526 31.700 0.012 0.000 0.787 461 F N -0.115 119.824 119.950 -0.019 0.000 2.146 461 F HA -0.061 4.463 4.527 -0.005 0.000 0.298 461 F C 2.636 178.479 175.800 0.072 0.000 1.096 461 F CA 1.172 59.220 58.000 0.080 0.000 1.275 461 F CB -1.270 37.885 39.000 0.258 0.000 1.008 461 F HN -0.263 nan 8.300 nan 0.000 0.480 462 L N -0.496 120.831 121.223 0.173 0.000 2.083 462 L HA -0.228 4.110 4.340 -0.003 0.000 0.209 462 L C 2.007 178.901 176.870 0.039 0.000 1.083 462 L CA 1.153 56.053 54.840 0.101 0.000 0.752 462 L CB -0.642 41.403 42.059 -0.023 0.000 0.899 462 L HN 0.062 nan 8.230 nan 0.000 0.433 463 D N -0.218 120.182 120.400 -0.001 0.000 2.117 463 D HA -0.220 4.418 4.640 -0.003 0.000 0.197 463 D C 2.058 178.344 176.300 -0.024 0.000 0.987 463 D CA 1.160 55.147 54.000 -0.022 0.000 0.829 463 D CB 0.043 40.820 40.800 -0.038 0.000 0.961 463 D HN 0.358 nan 8.370 nan 0.000 0.460 464 E N 0.087 120.264 120.200 -0.038 0.000 2.107 464 E HA -0.093 4.256 4.350 -0.003 0.000 0.191 464 E C 2.265 178.850 176.600 -0.025 0.000 0.982 464 E CA 0.287 56.653 56.400 -0.056 0.000 0.809 464 E CB -0.021 29.606 29.700 -0.122 0.000 0.756 464 E HN 0.197 nan 8.360 nan 0.000 0.459 465 L N 0.445 121.679 121.223 0.019 0.000 2.046 465 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 465 L C 2.905 179.779 176.870 0.006 0.000 1.077 465 L CA 1.247 56.108 54.840 0.035 0.000 0.747 465 L CB -0.368 41.750 42.059 0.099 0.000 0.896 465 L HN 0.123 nan 8.230 nan 0.000 0.432 466 R N 0.046 120.549 120.500 0.004 0.000 2.081 466 R HA -0.150 4.188 4.340 -0.003 0.000 0.235 466 R C 2.491 178.773 176.300 -0.031 0.000 1.131 466 R CA 1.373 57.465 56.100 -0.012 0.000 0.960 466 R CB -0.055 30.238 30.300 -0.011 0.000 0.856 466 R HN 0.292 nan 8.270 nan 0.000 0.436 467 R N -0.087 120.395 120.500 -0.030 0.000 2.096 467 R HA -0.070 4.268 4.340 -0.003 0.000 0.235 467 R C 1.486 177.759 176.300 -0.044 0.000 1.127 467 R CA 1.336 57.416 56.100 -0.033 0.000 0.968 467 R CB -0.255 30.027 30.300 -0.030 0.000 0.861 467 R HN 0.240 nan 8.270 nan 0.000 0.440 468 N N 0.747 119.415 118.700 -0.053 0.000 2.461 468 N HA -0.052 4.686 4.740 -0.003 0.000 0.188 468 N C -0.442 175.011 175.510 -0.096 0.000 1.134 468 N CA 0.410 53.413 53.050 -0.078 0.000 0.878 468 N CB 0.195 38.629 38.487 -0.089 0.000 0.972 468 N HN 0.192 nan 8.380 nan 0.000 0.456 469 E N -0.775 119.363 120.200 -0.103 0.000 2.513 469 E HA -0.260 4.088 4.350 -0.003 0.000 0.257 469 E C -0.235 176.289 176.600 -0.125 0.000 1.098 469 E CA 0.281 56.575 56.400 -0.177 0.000 0.752 469 E CB -1.378 28.104 29.700 -0.363 0.000 1.324 469 E HN 0.510 nan 8.360 nan 0.000 0.403 470 Q N -0.647 119.132 119.800 -0.034 0.000 2.171 470 Q HA -0.007 4.331 4.340 -0.003 0.000 0.218 470 Q C 1.257 177.281 176.000 0.041 0.000 0.822 470 Q CA 0.271 56.089 55.803 0.025 0.000 0.987 470 Q CB 0.509 29.259 28.738 0.020 0.000 1.144 470 Q HN 0.372 nan 8.270 nan 0.000 0.494 471 D N 1.154 121.570 120.400 0.028 0.000 2.117 471 D HA -0.218 4.421 4.640 -0.003 0.000 0.197 471 D C 1.520 177.850 176.300 0.049 0.000 0.987 471 D CA 1.042 55.069 54.000 0.045 0.000 0.829 471 D CB -0.090 40.727 40.800 0.028 0.000 0.961 471 D HN 0.182 nan 8.370 nan 0.000 0.460 472 R N -0.330 120.196 120.500 0.045 0.000 2.115 472 R HA 0.043 4.381 4.340 -0.003 0.000 0.226 472 R C 2.443 178.775 176.300 0.053 0.000 1.100 472 R CA 0.227 56.355 56.100 0.047 0.000 0.980 472 R CB -0.320 30.012 30.300 0.053 0.000 0.875 472 R HN 0.138 nan 8.270 nan 0.000 0.445 473 L N 1.066 122.328 121.223 0.066 0.000 2.083 473 L HA -0.147 4.192 4.340 -0.003 0.000 0.209 473 L C 1.960 178.858 176.870 0.047 0.000 1.083 473 L CA 1.523 56.399 54.840 0.059 0.000 0.752 473 L CB -0.413 41.687 42.059 0.069 0.000 0.899 473 L HN 0.130 nan 8.230 nan 0.000 0.433 474 L N -1.647 119.607 121.223 0.051 0.000 2.007 474 L HA -0.064 4.275 4.340 -0.003 0.000 0.205 474 L C 2.264 179.151 176.870 0.028 0.000 1.073 474 L CA 1.729 56.594 54.840 0.041 0.000 0.744 474 L CB -0.598 41.499 42.059 0.064 0.000 0.898 474 L HN 0.049 nan 8.230 nan 0.000 0.435 475 V N -0.302 119.636 119.914 0.040 0.000 2.453 475 V HA -0.173 3.945 4.120 -0.003 0.000 0.247 475 V C 2.187 178.291 176.094 0.016 0.000 1.048 475 V CA 1.954 64.272 62.300 0.031 0.000 1.049 475 V CB -0.611 31.237 31.823 0.041 0.000 0.672 475 V HN 0.507 nan 8.190 nan 0.000 0.457 476 E N -1.133 119.078 120.200 0.019 0.000 2.460 476 E HA 0.117 4.465 4.350 -0.003 0.000 0.200 476 E C 1.553 178.158 176.600 0.008 0.000 1.011 476 E CA 0.180 56.587 56.400 0.012 0.000 0.912 476 E CB 0.664 30.374 29.700 0.016 0.000 0.953 476 E HN 0.428 nan 8.360 nan 0.000 0.494 477 L N 0.190 121.420 121.223 0.012 0.000 2.777 477 L HA 0.116 4.454 4.340 -0.003 0.000 0.172 477 L C 1.787 178.660 176.870 0.005 0.000 1.179 477 L CA 0.599 55.444 54.840 0.009 0.000 0.859 477 L CB 0.259 42.329 42.059 0.017 0.000 1.269 477 L HN -0.223 nan 8.230 nan 0.000 0.511 478 E N 0.107 120.315 120.200 0.013 0.000 2.077 478 E HA -0.234 4.114 4.350 -0.003 0.000 0.193 478 E C 2.011 178.596 176.600 -0.024 0.000 0.989 478 E CA 1.466 57.870 56.400 0.007 0.000 0.800 478 E CB -0.204 29.515 29.700 0.032 0.000 0.746 478 E HN 0.609 nan 8.360 nan 0.000 0.452 479 Q N -0.250 119.531 119.800 -0.031 0.000 2.079 479 Q HA -0.089 4.249 4.340 -0.003 0.000 0.200 479 Q C -0.557 175.416 176.000 -0.045 0.000 0.974 479 Q CA 1.322 57.094 55.803 -0.052 0.000 0.840 479 Q CB -0.796 27.911 28.738 -0.051 0.000 0.898 479 Q HN 0.232 nan 8.270 nan 0.000 0.430 480 P HA -0.150 nan 4.420 nan 0.000 0.219 480 P C 1.220 178.500 177.300 -0.033 0.000 1.150 480 P CA 0.832 63.913 63.100 -0.032 0.000 0.814 480 P CB 0.030 31.717 31.700 -0.023 0.000 0.787 481 L N -0.575 120.630 121.223 -0.030 0.000 2.083 481 L HA -0.101 4.238 4.340 -0.003 0.000 0.209 481 L C 2.384 179.230 176.870 -0.039 0.000 1.083 481 L CA 1.845 56.665 54.840 -0.035 0.000 0.752 481 L CB -1.482 40.559 42.059 -0.030 0.000 0.899 481 L HN -0.097 nan 8.230 nan 0.000 0.433 482 S N -1.322 114.352 115.700 -0.043 0.000 2.370 482 S HA -0.215 4.253 4.470 -0.003 0.000 0.226 482 S C 2.107 176.686 174.600 -0.035 0.000 1.033 482 S CA 1.790 59.963 58.200 -0.045 0.000 1.011 482 S CB -0.388 62.768 63.200 -0.074 0.000 0.852 482 S HN 0.665 nan 8.310 nan 0.000 0.457 483 S N 1.027 116.701 115.700 -0.044 0.000 2.383 483 S HA 0.066 4.534 4.470 -0.003 0.000 0.227 483 S C 1.732 176.320 174.600 -0.020 0.000 1.026 483 S CA 1.293 59.468 58.200 -0.042 0.000 0.981 483 S CB -0.377 62.792 63.200 -0.052 0.000 0.818 483 S HN 0.540 nan 8.310 nan 0.000 0.472 484 I N 1.268 121.825 120.570 -0.020 0.000 2.252 484 I HA -0.145 4.023 4.170 -0.003 0.000 0.245 484 I C 1.972 178.093 176.117 0.007 0.000 1.102 484 I CA 1.011 62.303 61.300 -0.012 0.000 1.385 484 I CB -0.337 37.645 38.000 -0.029 0.000 1.064 484 I HN 0.229 nan 8.210 nan 0.000 0.414 485 L N 0.520 121.743 121.223 0.001 0.000 2.083 485 L HA -0.191 4.148 4.340 -0.003 0.000 0.209 485 L C 2.864 179.842 176.870 0.178 0.000 1.083 485 L CA 1.213 56.085 54.840 0.053 0.000 0.752 485 L CB -0.754 41.332 42.059 0.045 0.000 0.899 485 L HN 0.238 nan 8.230 nan 0.000 0.433 486 A N 0.108 123.000 122.820 0.120 0.000 1.902 486 A HA -0.230 4.089 4.320 -0.003 0.000 0.217 486 A C 2.176 179.869 177.584 0.181 0.000 1.181 486 A CA 1.743 53.865 52.037 0.142 0.000 0.623 486 A CB -0.422 18.593 19.000 0.024 0.000 0.818 486 A HN 0.463 nan 8.150 nan 0.000 0.443 487 E N -0.720 119.548 120.200 0.113 0.000 2.077 487 E HA -0.186 4.163 4.350 -0.003 0.000 0.193 487 E C 2.107 178.802 176.600 0.157 0.000 0.989 487 E CA 1.480 57.951 56.400 0.118 0.000 0.800 487 E CB -0.285 29.442 29.700 0.046 0.000 0.746 487 E HN 0.679 nan 8.360 nan 0.000 0.452 488 M N 0.583 120.280 119.600 0.161 0.000 2.086 488 M HA -0.185 4.293 4.480 -0.003 0.000 0.261 488 M C 2.101 178.567 176.300 0.276 0.000 1.067 488 M CA 1.573 56.987 55.300 0.190 0.000 1.116 488 M CB -0.195 32.525 32.600 0.200 0.000 1.348 488 M HN 0.040 nan 8.290 nan 0.000 0.407 489 E N -0.163 120.278 120.200 0.402 0.000 2.051 489 E HA -0.212 4.136 4.350 -0.003 0.000 0.192 489 E C 1.820 178.743 176.600 0.538 0.000 0.991 489 E CA 1.338 58.032 56.400 0.491 0.000 0.799 489 E CB -0.284 29.807 29.700 0.651 0.000 0.748 489 E HN 0.397 nan 8.360 nan 0.000 0.449 490 F N 1.516 121.655 119.950 0.314 0.000 2.171 490 F HA -0.124 4.401 4.527 -0.003 0.000 0.300 490 F C 2.157 177.974 175.800 0.028 0.000 1.090 490 F CA 1.241 59.297 58.000 0.093 0.000 1.293 490 F CB -0.382 38.556 39.000 -0.103 0.000 1.013 490 F HN -0.062 nan 8.300 nan 0.000 0.486 491 A N 0.325 123.103 122.820 -0.071 0.000 1.877 491 A HA 0.264 4.582 4.320 -0.003 0.000 0.216 491 A C 1.730 179.198 177.584 -0.192 0.000 1.186 491 A CA 1.397 53.294 52.037 -0.234 0.000 0.620 491 A CB -1.562 17.315 19.000 -0.205 0.000 0.822 491 A HN 1.042 nan 8.150 nan 0.000 0.443 492 G N -2.632 106.091 108.800 -0.128 0.000 2.855 492 G HA2 0.026 3.984 3.960 -0.003 0.000 0.352 492 G HA3 0.026 3.984 3.960 -0.003 0.000 0.352 492 G C -0.492 174.274 174.900 -0.222 0.000 1.415 492 G CA -0.329 44.533 45.100 -0.397 0.000 0.871 492 G HN 1.204 nan 8.290 nan 0.000 0.543 493 V N 0.513 120.303 119.914 -0.207 0.000 2.540 493 V HA 0.596 4.715 4.120 -0.003 0.000 0.302 493 V C 0.414 176.476 176.094 -0.053 0.000 1.035 493 V CA -0.720 61.551 62.300 -0.047 0.000 0.873 493 V CB 1.719 33.587 31.823 0.074 0.000 0.992 493 V HN 1.015 nan 8.190 nan 0.000 0.428 494 K N 3.430 123.810 120.400 -0.034 0.000 2.350 494 K HA 0.475 4.793 4.320 -0.003 0.000 0.279 494 K C -0.905 175.657 176.600 -0.063 0.000 1.027 494 K CA 0.136 56.388 56.287 -0.058 0.000 0.969 494 K CB 1.015 33.484 32.500 -0.051 0.000 0.954 494 K HN 0.463 nan 8.250 nan 0.000 0.474 495 V N 3.764 123.603 119.914 -0.125 0.000 2.604 495 V HA 0.176 4.294 4.120 -0.003 0.000 0.305 495 V C -0.685 175.317 176.094 -0.153 0.000 1.043 495 V CA -0.923 61.242 62.300 -0.226 0.000 0.888 495 V CB 1.733 33.379 31.823 -0.294 0.000 0.995 495 V HN 0.820 nan 8.190 nan 0.000 0.429 496 D N 3.088 123.397 120.400 -0.152 0.000 2.483 496 D HA 0.081 4.719 4.640 -0.003 0.000 0.220 496 D C 1.529 177.767 176.300 -0.103 0.000 1.173 496 D CA 0.297 54.240 54.000 -0.094 0.000 0.964 496 D CB 1.130 41.891 40.800 -0.064 0.000 1.046 496 D HN 0.765 nan 8.370 nan 0.000 0.517 497 T N 0.794 115.293 114.554 -0.090 0.000 2.788 497 T HA -0.192 4.156 4.350 -0.003 0.000 0.268 497 T C 1.696 176.361 174.700 -0.058 0.000 1.044 497 T CA 0.927 62.980 62.100 -0.077 0.000 1.139 497 T CB -0.017 68.815 68.868 -0.060 0.000 0.867 497 T HN 0.271 nan 8.240 nan 0.000 0.454 498 K N 0.687 121.059 120.400 -0.048 0.000 2.097 498 K HA -0.030 4.289 4.320 -0.003 0.000 0.206 498 K C 2.667 179.243 176.600 -0.040 0.000 1.049 498 K CA 1.284 57.548 56.287 -0.037 0.000 0.933 498 K CB -0.195 32.286 32.500 -0.030 0.000 0.717 498 K HN 0.316 nan 8.250 nan 0.000 0.442 499 R N 1.111 121.582 120.500 -0.048 0.000 2.092 499 R HA -0.042 4.297 4.340 -0.003 0.000 0.231 499 R C 2.170 178.439 176.300 -0.051 0.000 1.119 499 R CA 0.905 56.975 56.100 -0.049 0.000 0.970 499 R CB -0.101 30.167 30.300 -0.054 0.000 0.864 499 R HN 0.113 nan 8.270 nan 0.000 0.440 500 L N 0.282 121.469 121.223 -0.060 0.000 2.056 500 L HA -0.149 4.189 4.340 -0.003 0.000 0.207 500 L C 2.191 179.040 176.870 -0.034 0.000 1.078 500 L CA 1.539 56.349 54.840 -0.049 0.000 0.749 500 L CB -0.385 41.636 42.059 -0.064 0.000 0.901 500 L HN 0.308 nan 8.230 nan 0.000 0.433 501 E N -0.421 119.758 120.200 -0.035 0.000 2.110 501 E HA -0.296 4.053 4.350 -0.003 0.000 0.193 501 E C 2.107 178.692 176.600 -0.024 0.000 0.988 501 E CA 1.158 57.542 56.400 -0.026 0.000 0.804 501 E CB -0.015 29.669 29.700 -0.026 0.000 0.745 501 E HN 0.316 nan 8.360 nan 0.000 0.458 502 Q N 0.664 120.447 119.800 -0.027 0.000 2.079 502 Q HA -0.107 4.232 4.340 -0.003 0.000 0.200 502 Q C 1.963 177.948 176.000 -0.026 0.000 0.974 502 Q CA 1.552 57.340 55.803 -0.026 0.000 0.840 502 Q CB -0.048 28.673 28.738 -0.029 0.000 0.898 502 Q HN 0.261 nan 8.270 nan 0.000 0.430 503 M N -1.008 118.575 119.600 -0.029 0.000 2.117 503 M HA -0.081 4.398 4.480 -0.003 0.000 0.262 503 M C 2.059 178.347 176.300 -0.020 0.000 1.065 503 M CA 1.548 56.832 55.300 -0.026 0.000 1.114 503 M CB -0.622 31.962 32.600 -0.027 0.000 1.361 503 M HN 0.434 nan 8.290 nan 0.000 0.408 504 G N 0.364 109.154 108.800 -0.017 0.000 2.440 504 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.218 504 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.218 504 G C 1.602 176.491 174.900 -0.018 0.000 1.154 504 G CA 1.049 46.140 45.100 -0.015 0.000 0.767 504 G HN 0.306 nan 8.290 nan 0.000 0.552 505 K N 0.387 120.776 120.400 -0.018 0.000 2.057 505 K HA 0.025 4.343 4.320 -0.003 0.000 0.206 505 K C 2.499 179.088 176.600 -0.017 0.000 1.050 505 K CA 1.166 57.443 56.287 -0.016 0.000 0.935 505 K CB -0.090 32.401 32.500 -0.015 0.000 0.715 505 K HN 0.413 nan 8.250 nan 0.000 0.439 506 E N 0.157 120.346 120.200 -0.018 0.000 2.106 506 E HA -0.150 4.198 4.350 -0.003 0.000 0.192 506 E C 1.915 178.502 176.600 -0.021 0.000 0.984 506 E CA 0.886 57.275 56.400 -0.018 0.000 0.806 506 E CB -0.034 29.655 29.700 -0.018 0.000 0.750 506 E HN 0.226 nan 8.360 nan 0.000 0.458 507 L N 0.575 121.784 121.223 -0.025 0.000 2.093 507 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 507 L C 2.601 179.443 176.870 -0.045 0.000 1.085 507 L CA 0.781 55.599 54.840 -0.036 0.000 0.755 507 L CB -0.426 41.611 42.059 -0.035 0.000 0.904 507 L HN 0.135 nan 8.230 nan 0.000 0.435 508 A N -0.343 122.457 122.820 -0.033 0.000 1.940 508 A HA -0.248 4.070 4.320 -0.003 0.000 0.219 508 A C 2.318 179.888 177.584 -0.024 0.000 1.176 508 A CA 1.821 53.841 52.037 -0.028 0.000 0.631 508 A CB -0.455 18.534 19.000 -0.018 0.000 0.814 508 A HN 0.411 nan 8.150 nan 0.000 0.446 509 E N 0.219 120.407 120.200 -0.021 0.000 2.047 509 E HA -0.223 4.126 4.350 -0.003 0.000 0.191 509 E C 2.108 178.693 176.600 -0.025 0.000 0.987 509 E CA 1.700 58.090 56.400 -0.016 0.000 0.799 509 E CB -0.356 29.337 29.700 -0.012 0.000 0.752 509 E HN 0.776 nan 8.360 nan 0.000 0.449 510 Q N 0.107 119.885 119.800 -0.036 0.000 2.084 510 Q HA -0.157 4.181 4.340 -0.003 0.000 0.202 510 Q C 2.379 178.324 176.000 -0.091 0.000 0.978 510 Q CA 1.210 56.978 55.803 -0.059 0.000 0.844 510 Q CB -0.181 28.519 28.738 -0.063 0.000 0.898 510 Q HN 0.171 nan 8.270 nan 0.000 0.426 511 L N 0.551 121.724 121.223 -0.083 0.000 2.079 511 L HA -0.102 4.236 4.340 -0.003 0.000 0.210 511 L C 2.123 178.997 176.870 0.006 0.000 1.081 511 L CA 2.121 56.924 54.840 -0.062 0.000 0.752 511 L CB -0.925 41.084 42.059 -0.082 0.000 0.896 511 L HN 0.222 nan 8.230 nan 0.000 0.433 512 G N -2.493 106.303 108.800 -0.008 0.000 2.402 512 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.216 512 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.216 512 G C 1.463 176.350 174.900 -0.022 0.000 1.162 512 G CA 1.065 46.165 45.100 0.000 0.000 0.777 512 G HN 0.401 nan 8.290 nan 0.000 0.539 513 T N 0.956 115.493 114.554 -0.029 0.000 2.674 513 T HA -0.113 4.235 4.350 -0.003 0.000 0.265 513 T C 2.572 177.239 174.700 -0.056 0.000 1.039 513 T CA 1.370 63.452 62.100 -0.030 0.000 1.150 513 T CB -0.314 68.542 68.868 -0.021 0.000 0.864 513 T HN 0.052 nan 8.240 nan 0.000 0.427 514 V N 1.465 121.333 119.914 -0.077 0.000 2.407 514 V HA -0.151 3.968 4.120 -0.003 0.000 0.248 514 V C 2.499 178.491 176.094 -0.170 0.000 1.055 514 V CA 1.712 63.955 62.300 -0.095 0.000 1.049 514 V CB -0.617 31.124 31.823 -0.136 0.000 0.662 514 V HN 0.551 nan 8.190 nan 0.000 0.455 515 E N -0.150 119.935 120.200 -0.191 0.000 2.058 515 E HA -0.269 4.079 4.350 -0.003 0.000 0.194 515 E C 2.319 178.528 176.600 -0.651 0.000 0.997 515 E CA 1.396 57.505 56.400 -0.484 0.000 0.801 515 E CB -0.012 29.524 29.700 -0.272 0.000 0.746 515 E HN 0.551 nan 8.360 nan 0.000 0.450 516 Q N 0.156 119.798 119.800 -0.263 0.000 2.119 516 Q HA -0.158 4.180 4.340 -0.003 0.000 0.201 516 Q C 2.224 178.179 176.000 -0.075 0.000 0.972 516 Q CA 1.124 56.877 55.803 -0.083 0.000 0.847 516 Q CB -0.391 28.359 28.738 0.020 0.000 0.903 516 Q HN 0.095 nan 8.270 nan 0.000 0.433 517 R N 1.168 121.612 120.500 -0.094 0.000 2.096 517 R HA -0.027 4.311 4.340 -0.003 0.000 0.235 517 R C 2.062 178.331 176.300 -0.052 0.000 1.127 517 R CA 1.066 57.142 56.100 -0.041 0.000 0.968 517 R CB -0.595 29.691 30.300 -0.024 0.000 0.861 517 R HN 0.268 nan 8.270 nan 0.000 0.440 518 I N -0.394 120.070 120.570 -0.177 0.000 2.252 518 I HA -0.276 3.893 4.170 -0.003 0.000 0.245 518 I C 1.566 177.681 176.117 -0.003 0.000 1.102 518 I CA 1.168 62.371 61.300 -0.162 0.000 1.385 518 I CB -0.363 37.402 38.000 -0.392 0.000 1.064 518 I HN 0.137 nan 8.210 nan 0.000 0.414 519 Y N 0.818 121.128 120.300 0.015 0.000 2.224 519 Y HA -0.228 4.321 4.550 -0.003 0.000 0.289 519 Y C 2.563 178.501 175.900 0.064 0.000 1.146 519 Y CA 1.057 59.200 58.100 0.072 0.000 1.182 519 Y CB -0.911 37.557 38.460 0.015 0.000 0.983 519 Y HN 0.267 nan 8.280 nan 0.000 0.524 520 E N 0.415 120.724 120.200 0.183 0.000 2.051 520 E HA -0.180 4.168 4.350 -0.003 0.000 0.192 520 E C 1.949 178.614 176.600 0.109 0.000 0.991 520 E CA 1.238 57.710 56.400 0.119 0.000 0.799 520 E CB -0.309 29.438 29.700 0.079 0.000 0.748 520 E HN 0.436 nan 8.360 nan 0.000 0.449 521 L N 0.073 121.362 121.223 0.111 0.000 2.201 521 L HA -0.060 4.278 4.340 -0.003 0.000 0.212 521 L C 2.409 179.350 176.870 0.118 0.000 1.105 521 L CA 0.799 55.725 54.840 0.143 0.000 0.775 521 L CB -0.185 41.976 42.059 0.169 0.000 0.913 521 L HN 0.202 nan 8.230 nan 0.000 0.440 522 A N -0.667 122.213 122.820 0.100 0.000 2.081 522 A HA 0.288 4.606 4.320 -0.003 0.000 0.214 522 A C 1.819 179.420 177.584 0.028 0.000 1.158 522 A CA 0.771 52.826 52.037 0.029 0.000 0.724 522 A CB -0.193 18.870 19.000 0.105 0.000 0.826 522 A HN 0.456 nan 8.150 nan 0.000 0.463 523 G N -0.889 107.958 108.800 0.078 0.000 2.143 523 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.248 523 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.248 523 G C -0.073 174.854 174.900 0.046 0.000 0.991 523 G CA 0.831 45.962 45.100 0.052 0.000 0.689 523 G HN 1.573 nan 8.290 nan 0.000 0.522 524 Q N -1.991 117.864 119.800 0.091 0.000 2.900 524 Q HA 0.584 4.922 4.340 -0.003 0.000 0.297 524 Q C -1.396 174.679 176.000 0.125 0.000 0.889 524 Q CA -1.090 54.749 55.803 0.060 0.000 0.777 524 Q CB 0.661 29.408 28.738 0.016 0.000 1.518 524 Q HN 0.259 nan 8.270 nan 0.000 0.430 525 E N 0.873 121.015 120.200 -0.096 0.000 2.231 525 E HA 0.670 5.019 4.350 -0.003 0.000 0.277 525 E C -0.997 175.598 176.600 -0.009 0.000 0.999 525 E CA -0.510 55.591 56.400 -0.499 0.000 0.827 525 E CB 1.139 30.335 29.700 -0.840 0.000 1.101 525 E HN 0.451 nan 8.360 nan 0.000 0.393 526 F N -0.859 119.001 119.950 -0.150 0.000 2.779 526 F HA 0.304 4.829 4.527 -0.003 0.000 0.316 526 F C -1.018 174.845 175.800 0.104 0.000 1.164 526 F CA -1.479 56.522 58.000 0.001 0.000 0.924 526 F CB 0.904 39.921 39.000 0.028 0.000 1.348 526 F HN 0.258 nan 8.300 nan 0.000 0.467 527 N N 1.548 120.283 118.700 0.059 0.000 2.448 527 N HA 0.284 5.023 4.740 -0.003 0.000 0.250 527 N C 0.756 176.206 175.510 -0.100 0.000 1.136 527 N CA -0.269 52.761 53.050 -0.034 0.000 0.953 527 N CB 0.364 38.888 38.487 0.061 0.000 1.251 527 N HN 0.688 nan 8.380 nan 0.000 0.502 528 I N 2.466 122.790 120.570 -0.410 0.000 2.335 528 I HA -0.264 3.904 4.170 -0.003 0.000 0.251 528 I C 1.198 177.319 176.117 0.006 0.000 1.129 528 I CA 0.912 61.986 61.300 -0.378 0.000 1.402 528 I CB -0.232 37.265 38.000 -0.840 0.000 1.069 528 I HN 0.546 nan 8.210 nan 0.000 0.424 529 N N 0.220 118.972 118.700 0.086 0.000 2.571 529 N HA -0.064 4.674 4.740 -0.003 0.000 0.189 529 N C 0.569 176.149 175.510 0.116 0.000 1.154 529 N CA 0.316 53.455 53.050 0.147 0.000 0.907 529 N CB 0.030 38.596 38.487 0.133 0.000 0.977 529 N HN 0.078 nan 8.380 nan 0.000 0.449 530 S N 0.432 116.204 115.700 0.120 0.000 2.423 530 S HA 0.325 4.793 4.470 -0.003 0.000 0.317 530 S C -1.899 172.794 174.600 0.155 0.000 1.065 530 S CA -1.841 56.435 58.200 0.126 0.000 1.111 530 S CB 0.910 64.185 63.200 0.126 0.000 0.968 530 S HN -0.081 nan 8.310 nan 0.000 0.474 531 P HA -0.092 nan 4.420 nan 0.000 0.221 531 P C 1.141 178.550 177.300 0.183 0.000 1.145 531 P CA 0.813 64.009 63.100 0.161 0.000 0.795 531 P CB 0.228 32.009 31.700 0.134 0.000 0.775 532 K N -0.106 120.384 120.400 0.150 0.000 2.021 532 K HA -0.116 4.202 4.320 -0.003 0.000 0.205 532 K C 2.104 178.803 176.600 0.165 0.000 1.047 532 K CA 1.192 57.563 56.287 0.141 0.000 0.943 532 K CB -0.197 32.356 32.500 0.089 0.000 0.725 532 K HN 0.054 nan 8.250 nan 0.000 0.439 533 Q N 0.447 120.347 119.800 0.166 0.000 2.167 533 Q HA -0.153 4.186 4.340 -0.003 0.000 0.202 533 Q C 2.112 178.208 176.000 0.160 0.000 0.970 533 Q CA 1.022 56.931 55.803 0.178 0.000 0.855 533 Q CB -0.041 28.852 28.738 0.260 0.000 0.911 533 Q HN 0.230 nan 8.270 nan 0.000 0.438 534 L N 0.376 121.741 121.223 0.237 0.000 2.017 534 L HA -0.044 4.295 4.340 -0.003 0.000 0.208 534 L C 2.125 179.005 176.870 0.017 0.000 1.073 534 L CA 2.245 57.200 54.840 0.192 0.000 0.745 534 L CB -1.040 41.159 42.059 0.234 0.000 0.894 534 L HN 0.158 nan 8.230 nan 0.000 0.432 535 G N -1.056 107.851 108.800 0.178 0.000 2.442 535 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.219 535 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.219 535 G C 1.530 176.524 174.900 0.157 0.000 1.141 535 G CA 1.141 46.438 45.100 0.329 0.000 0.763 535 G HN 0.354 nan 8.290 nan 0.000 0.554 536 V N 1.382 121.390 119.914 0.156 0.000 2.295 536 V HA -0.138 3.980 4.120 -0.003 0.000 0.246 536 V C 2.788 178.789 176.094 -0.154 0.000 1.049 536 V CA 1.140 63.481 62.300 0.068 0.000 1.024 536 V CB -0.315 31.535 31.823 0.045 0.000 0.648 536 V HN 0.273 nan 8.190 nan 0.000 0.447 537 I N -0.336 120.045 120.570 -0.315 0.000 2.179 537 I HA -0.203 3.966 4.170 -0.003 0.000 0.242 537 I C 2.337 178.187 176.117 -0.444 0.000 1.088 537 I CA 1.826 62.844 61.300 -0.470 0.000 1.357 537 I CB -0.994 36.493 38.000 -0.855 0.000 1.051 537 I HN 0.274 nan 8.210 nan 0.000 0.409 538 L N -0.565 120.333 121.223 -0.542 0.000 1.988 538 L HA -0.172 4.167 4.340 -0.003 0.000 0.207 538 L C 2.388 178.783 176.870 -0.792 0.000 1.071 538 L CA 1.461 55.840 54.840 -0.768 0.000 0.744 538 L CB -0.709 40.653 42.059 -1.162 0.000 0.893 538 L HN 0.081 nan 8.230 nan 0.000 0.433 539 F N -0.681 119.048 119.950 -0.368 0.000 2.743 539 F HA 0.054 4.580 4.527 -0.003 0.000 0.297 539 F C 2.143 177.749 175.800 -0.324 0.000 1.131 539 F CA 0.285 58.017 58.000 -0.447 0.000 1.426 539 F CB -0.194 38.280 39.000 -0.877 0.000 1.116 539 F HN 0.073 nan 8.300 nan 0.000 0.583 540 E N -0.416 119.702 120.200 -0.136 0.000 2.290 540 E HA 0.006 4.355 4.350 -0.003 0.000 0.195 540 E C 1.981 178.527 176.600 -0.090 0.000 0.938 540 E CA -0.177 56.186 56.400 -0.062 0.000 1.018 540 E CB 0.081 29.784 29.700 0.004 0.000 1.042 540 E HN -0.093 nan 8.360 nan 0.000 0.483 541 K N 1.251 121.570 120.400 -0.134 0.000 2.057 541 K HA -0.044 4.274 4.320 -0.003 0.000 0.207 541 K C 1.851 178.369 176.600 -0.138 0.000 1.049 541 K CA 1.078 57.284 56.287 -0.134 0.000 0.931 541 K CB 0.007 32.399 32.500 -0.180 0.000 0.714 541 K HN 0.128 nan 8.250 nan 0.000 0.440 542 L N 0.762 121.866 121.223 -0.200 0.000 2.607 542 L HA 0.077 4.416 4.340 -0.003 0.000 0.228 542 L C 0.163 176.955 176.870 -0.130 0.000 1.123 542 L CA -0.003 54.724 54.840 -0.189 0.000 0.890 542 L CB 0.124 41.972 42.059 -0.351 0.000 1.103 542 L HN 0.157 nan 8.230 nan 0.000 0.468 543 Q N 0.437 120.163 119.800 -0.124 0.000 2.481 543 Q HA -0.189 4.149 4.340 -0.003 0.000 0.272 543 Q C -0.077 175.864 176.000 -0.098 0.000 1.157 543 Q CA 0.866 56.619 55.803 -0.084 0.000 0.935 543 Q CB -2.050 26.657 28.738 -0.051 0.000 1.338 543 Q HN 0.492 nan 8.270 nan 0.000 0.494 544 L N 1.825 122.966 121.223 -0.137 0.000 2.439 544 L HA 0.227 4.566 4.340 -0.003 0.000 0.269 544 L C -1.245 175.623 176.870 -0.004 0.000 1.179 544 L CA -1.459 53.298 54.840 -0.139 0.000 0.828 544 L CB -0.100 41.835 42.059 -0.207 0.000 1.106 544 L HN -0.082 nan 8.230 nan 0.000 0.467 545 P HA 0.028 nan 4.420 nan 0.000 0.271 545 P C -0.698 176.607 177.300 0.008 0.000 1.216 545 P CA -0.201 62.840 63.100 -0.097 0.000 0.776 545 P CB 1.006 32.566 31.700 -0.233 0.000 0.881 546 V N 5.416 125.261 119.914 -0.115 0.000 2.339 546 V HA 0.077 4.196 4.120 -0.003 0.000 0.261 546 V C 1.572 177.574 176.094 -0.154 0.000 1.058 546 V CA 0.093 62.207 62.300 -0.310 0.000 0.897 546 V CB 0.127 31.742 31.823 -0.347 0.000 1.052 546 V HN 0.472 nan 8.190 nan 0.000 0.480 547 L N 3.505 124.667 121.223 -0.101 0.000 2.585 547 L HA 0.373 4.711 4.340 -0.003 0.000 0.226 547 L C 0.822 177.674 176.870 -0.030 0.000 1.113 547 L CA 0.491 55.312 54.840 -0.031 0.000 0.876 547 L CB 0.038 42.112 42.059 0.026 0.000 1.072 547 L HN 0.553 nan 8.230 nan 0.000 0.468 548 K N 0.562 120.920 120.400 -0.070 0.000 2.578 548 K HA 0.321 4.639 4.320 -0.003 0.000 0.269 548 K C -1.581 174.983 176.600 -0.060 0.000 0.941 548 K CA -0.684 55.581 56.287 -0.037 0.000 0.847 548 K CB 2.523 35.025 32.500 0.003 0.000 1.397 548 K HN -0.234 nan 8.250 nan 0.000 0.422 549 K N 1.053 121.436 120.400 -0.027 0.000 2.281 549 K HA 0.372 4.690 4.320 -0.003 0.000 0.242 549 K C 0.513 177.113 176.600 -0.001 0.000 0.971 549 K CA -0.269 56.005 56.287 -0.023 0.000 0.834 549 K CB 1.584 34.067 32.500 -0.029 0.000 1.181 549 K HN 0.773 nan 8.250 nan 0.000 0.435 550 T N -0.225 114.329 114.554 0.001 0.000 2.967 550 T HA 0.118 4.466 4.350 -0.003 0.000 0.238 550 T C 1.347 176.047 174.700 0.001 0.000 1.024 550 T CA 0.805 62.912 62.100 0.011 0.000 1.234 550 T CB -0.019 68.862 68.868 0.022 0.000 0.931 550 T HN 0.773 nan 8.240 nan 0.000 0.417 551 K N -1.485 118.908 120.400 -0.013 0.000 1.615 551 K HA 0.004 4.322 4.320 -0.003 0.000 0.100 551 K C 1.218 177.800 176.600 -0.029 0.000 2.253 551 K CA 0.774 57.051 56.287 -0.016 0.000 1.055 551 K CB -0.176 32.321 32.500 -0.005 0.000 2.464 551 K HN 0.286 nan 8.250 nan 0.000 0.379 552 T N -0.104 114.429 114.554 -0.035 0.000 3.091 552 T HA 0.479 4.827 4.350 -0.003 0.000 0.277 552 T C 0.203 174.846 174.700 -0.094 0.000 0.996 552 T CA 0.712 62.782 62.100 -0.050 0.000 0.897 552 T CB 0.853 69.705 68.868 -0.028 0.000 1.109 552 T HN 0.503 nan 8.240 nan 0.000 0.534 553 G N 0.100 108.829 108.800 -0.118 0.000 2.512 553 G HA2 0.283 4.242 3.960 -0.003 0.000 0.181 553 G HA3 0.283 4.242 3.960 -0.003 0.000 0.181 553 G C -1.797 172.987 174.900 -0.194 0.000 1.173 553 G CA -0.856 44.096 45.100 -0.246 0.000 0.988 553 G HN 0.251 nan 8.290 nan 0.000 0.485 554 Y N 0.991 121.280 120.300 -0.018 0.000 2.304 554 Y HA 0.559 5.107 4.550 -0.003 0.000 0.328 554 Y C 1.063 176.963 175.900 -0.001 0.000 1.123 554 Y CA -0.054 57.994 58.100 -0.087 0.000 1.218 554 Y CB 1.754 40.221 38.460 0.011 0.000 1.207 554 Y HN 0.384 nan 8.280 nan 0.000 0.495 555 S N 1.412 117.176 115.700 0.106 0.000 2.513 555 S HA 0.205 4.673 4.470 -0.003 0.000 0.276 555 S C 0.520 175.252 174.600 0.220 0.000 1.254 555 S CA -0.288 57.984 58.200 0.119 0.000 1.053 555 S CB 0.235 63.469 63.200 0.056 0.000 0.958 555 S HN 0.826 nan 8.310 nan 0.000 0.491 556 T N 0.581 115.264 114.554 0.214 0.000 3.393 556 T HA 0.299 4.648 4.350 -0.003 0.000 0.298 556 T C 0.340 175.133 174.700 0.155 0.000 1.004 556 T CA -0.214 62.024 62.100 0.231 0.000 0.956 556 T CB -0.623 68.383 68.868 0.230 0.000 1.182 556 T HN 0.625 nan 8.240 nan 0.000 0.497 557 S N 0.679 116.454 115.700 0.125 0.000 2.584 557 S HA 0.588 5.057 4.470 -0.003 0.000 0.270 557 S C 1.921 176.576 174.600 0.090 0.000 1.346 557 S CA -0.233 58.023 58.200 0.093 0.000 1.018 557 S CB 0.895 64.138 63.200 0.071 0.000 0.899 557 S HN 0.562 nan 8.310 nan 0.000 0.542 558 A N 1.815 124.680 122.820 0.075 0.000 1.917 558 A HA -0.217 4.101 4.320 -0.003 0.000 0.219 558 A C 1.772 179.393 177.584 0.062 0.000 1.182 558 A CA 2.183 54.261 52.037 0.068 0.000 0.633 558 A CB -1.595 17.438 19.000 0.055 0.000 0.819 558 A HN 1.065 nan 8.150 nan 0.000 0.448 559 D N -0.653 119.778 120.400 0.052 0.000 2.144 559 D HA -0.110 4.528 4.640 -0.003 0.000 0.199 559 D C 1.464 177.801 176.300 0.061 0.000 0.984 559 D CA 1.437 55.464 54.000 0.044 0.000 0.834 559 D CB -0.500 40.317 40.800 0.029 0.000 0.955 559 D HN 0.214 nan 8.370 nan 0.000 0.465 560 V N 0.486 120.447 119.914 0.079 0.000 2.323 560 V HA -0.148 3.970 4.120 -0.003 0.000 0.244 560 V C 2.634 178.803 176.094 0.126 0.000 1.041 560 V CA 1.169 63.532 62.300 0.105 0.000 1.025 560 V CB -0.587 31.313 31.823 0.128 0.000 0.656 560 V HN 0.288 nan 8.190 nan 0.000 0.451 561 L N -0.184 121.111 121.223 0.120 0.000 2.042 561 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 561 L C 2.555 179.482 176.870 0.096 0.000 1.076 561 L CA 1.766 56.673 54.840 0.110 0.000 0.749 561 L CB -0.742 41.373 42.059 0.095 0.000 0.893 561 L HN 0.407 nan 8.230 nan 0.000 0.432 562 E N 0.251 120.497 120.200 0.078 0.000 2.160 562 E HA -0.232 4.117 4.350 -0.003 0.000 0.195 562 E C 2.082 178.722 176.600 0.067 0.000 0.991 562 E CA 1.111 57.547 56.400 0.060 0.000 0.810 562 E CB 0.006 29.733 29.700 0.044 0.000 0.742 562 E HN 0.478 nan 8.360 nan 0.000 0.466 563 K N 0.161 120.614 120.400 0.088 0.000 2.228 563 K HA 0.019 4.337 4.320 -0.003 0.000 0.202 563 K C 1.862 178.566 176.600 0.174 0.000 1.051 563 K CA 0.522 56.873 56.287 0.106 0.000 0.960 563 K CB 0.210 32.775 32.500 0.109 0.000 0.743 563 K HN 0.126 nan 8.250 nan 0.000 0.458 564 L N 0.160 121.501 121.223 0.197 0.000 2.509 564 L HA 0.105 4.443 4.340 -0.003 0.000 0.222 564 L C 2.356 179.372 176.870 0.244 0.000 1.123 564 L CA 0.025 55.048 54.840 0.304 0.000 0.856 564 L CB -0.375 41.811 42.059 0.211 0.000 0.985 564 L HN 0.093 nan 8.230 nan 0.000 0.456 565 A N 1.843 124.739 122.820 0.128 0.000 1.903 565 A HA -0.175 4.144 4.320 -0.003 0.000 0.219 565 A C 0.130 177.737 177.584 0.039 0.000 1.191 565 A CA 2.046 54.131 52.037 0.079 0.000 0.638 565 A CB -1.856 17.170 19.000 0.044 0.000 0.823 565 A HN 0.323 nan 8.150 nan 0.000 0.451 566 P HA -0.148 nan 4.420 nan 0.000 0.225 566 P C 0.755 177.936 177.300 -0.197 0.000 1.148 566 P CA 1.126 64.125 63.100 -0.168 0.000 0.779 566 P CB -0.251 31.278 31.700 -0.286 0.000 0.780 567 Y N -1.733 118.589 120.300 0.036 0.000 2.420 567 Y HA 0.075 4.624 4.550 -0.003 0.000 0.292 567 Y C 1.688 177.634 175.900 0.077 0.000 1.119 567 Y CA 0.692 58.821 58.100 0.047 0.000 1.229 567 Y CB 0.034 38.529 38.460 0.059 0.000 1.026 567 Y HN 0.054 nan 8.280 nan 0.000 0.554 568 H N -0.642 118.501 119.070 0.121 0.000 3.086 568 H HA 0.106 4.661 4.556 -0.003 0.000 0.353 568 H C 0.039 175.386 175.328 0.030 0.000 1.134 568 H CA -0.550 55.532 56.048 0.057 0.000 1.248 568 H CB 1.784 31.566 29.762 0.034 0.000 1.878 568 H HN 0.173 nan 8.280 nan 0.000 0.527 569 E N 3.787 124.004 120.200 0.030 0.000 2.333 569 E HA -0.098 4.251 4.350 -0.003 0.000 0.198 569 E C 1.720 178.434 176.600 0.190 0.000 1.007 569 E CA 0.651 57.101 56.400 0.082 0.000 0.845 569 E CB 0.288 29.982 29.700 -0.010 0.000 0.766 569 E HN 0.614 nan 8.360 nan 0.000 0.507 570 I N -0.073 120.732 120.570 0.391 0.000 2.394 570 I HA -0.230 3.938 4.170 -0.003 0.000 0.251 570 I C 1.843 178.013 176.117 0.089 0.000 1.136 570 I CA 0.563 61.966 61.300 0.171 0.000 1.425 570 I CB 0.146 38.157 38.000 0.017 0.000 1.079 570 I HN 0.026 nan 8.210 nan 0.000 0.425 571 V N 2.297 122.269 119.914 0.096 0.000 2.287 571 V HA -0.319 3.800 4.120 -0.003 0.000 0.248 571 V C 2.445 178.585 176.094 0.077 0.000 1.053 571 V CA 2.426 64.766 62.300 0.067 0.000 1.027 571 V CB -1.105 30.765 31.823 0.079 0.000 0.646 571 V HN 0.627 nan 8.190 nan 0.000 0.447 572 E N 0.403 120.651 120.200 0.079 0.000 2.160 572 E HA -0.253 4.096 4.350 -0.003 0.000 0.195 572 E C 1.855 178.518 176.600 0.104 0.000 0.991 572 E CA 1.670 58.113 56.400 0.072 0.000 0.810 572 E CB -0.472 29.257 29.700 0.050 0.000 0.742 572 E HN 0.622 nan 8.360 nan 0.000 0.466 573 N N 0.757 119.519 118.700 0.104 0.000 2.216 573 N HA -0.068 4.670 4.740 -0.003 0.000 0.183 573 N C 1.865 177.448 175.510 0.122 0.000 1.017 573 N CA 0.943 54.064 53.050 0.119 0.000 0.861 573 N CB 0.006 38.530 38.487 0.062 0.000 0.986 573 N HN 0.237 nan 8.380 nan 0.000 0.428 574 I N 1.704 122.328 120.570 0.090 0.000 2.226 574 I HA -0.179 3.989 4.170 -0.003 0.000 0.245 574 I C 2.336 178.552 176.117 0.165 0.000 1.100 574 I CA 0.782 62.143 61.300 0.101 0.000 1.374 574 I CB -1.072 36.971 38.000 0.071 0.000 1.057 574 I HN 0.097 nan 8.210 nan 0.000 0.413 575 L N -0.435 120.873 121.223 0.141 0.000 2.046 575 L HA -0.258 4.080 4.340 -0.003 0.000 0.208 575 L C 2.707 179.685 176.870 0.180 0.000 1.077 575 L CA 1.474 56.395 54.840 0.134 0.000 0.747 575 L CB -0.820 41.296 42.059 0.096 0.000 0.896 575 L HN 0.350 nan 8.230 nan 0.000 0.432 576 H N -1.305 117.806 119.070 0.069 0.000 2.321 576 H HA -0.277 4.277 4.556 -0.003 0.000 0.300 576 H C 2.346 177.713 175.328 0.065 0.000 1.087 576 H CA 1.803 57.883 56.048 0.053 0.000 1.319 576 H CB 0.051 29.841 29.762 0.047 0.000 1.379 576 H HN 0.286 nan 8.280 nan 0.000 0.501 577 Y N 1.579 121.881 120.300 0.003 0.000 2.165 577 Y HA -0.236 4.312 4.550 -0.003 0.000 0.286 577 Y C 2.560 178.442 175.900 -0.030 0.000 1.155 577 Y CA 1.444 59.487 58.100 -0.096 0.000 1.164 577 Y CB -0.149 38.244 38.460 -0.111 0.000 0.978 577 Y HN 0.080 nan 8.280 nan 0.000 0.513 578 R N 0.359 120.916 120.500 0.094 0.000 2.083 578 R HA -0.243 4.095 4.340 -0.003 0.000 0.237 578 R C 2.335 178.622 176.300 -0.022 0.000 1.137 578 R CA 1.922 58.040 56.100 0.030 0.000 0.951 578 R CB -0.973 29.388 30.300 0.102 0.000 0.851 578 R HN 0.585 nan 8.270 nan 0.000 0.434 579 Q N 0.744 120.566 119.800 0.037 0.000 2.030 579 Q HA -0.151 4.187 4.340 -0.003 0.000 0.204 579 Q C 2.259 178.262 176.000 0.005 0.000 0.986 579 Q CA 1.536 57.367 55.803 0.048 0.000 0.843 579 Q CB -0.121 28.679 28.738 0.103 0.000 0.904 579 Q HN 0.306 nan 8.270 nan 0.000 0.420 580 L N -0.124 121.073 121.223 -0.042 0.000 2.046 580 L HA -0.096 4.243 4.340 -0.003 0.000 0.208 580 L C 2.549 179.322 176.870 -0.161 0.000 1.077 580 L CA 1.109 55.888 54.840 -0.102 0.000 0.747 580 L CB -0.810 41.139 42.059 -0.183 0.000 0.896 580 L HN 0.429 nan 8.230 nan 0.000 0.432 581 G N -0.015 108.604 108.800 -0.302 0.000 2.422 581 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.218 581 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.218 581 G C 1.655 176.477 174.900 -0.131 0.000 1.146 581 G CA 0.905 45.822 45.100 -0.306 0.000 0.769 581 G HN 0.194 nan 8.290 nan 0.000 0.547 582 K N 0.437 120.798 120.400 -0.065 0.000 2.026 582 K HA 0.092 4.410 4.320 -0.003 0.000 0.208 582 K C 2.448 179.115 176.600 0.112 0.000 1.048 582 K CA 0.901 57.201 56.287 0.022 0.000 0.929 582 K CB -0.542 32.003 32.500 0.075 0.000 0.713 582 K HN 0.335 nan 8.250 nan 0.000 0.439 583 L N 0.265 121.564 121.223 0.128 0.000 2.046 583 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 583 L C 2.700 179.651 176.870 0.134 0.000 1.077 583 L CA 1.540 56.501 54.840 0.202 0.000 0.747 583 L CB -0.531 41.578 42.059 0.083 0.000 0.896 583 L HN 0.334 nan 8.230 nan 0.000 0.432 584 Q N 0.009 119.827 119.800 0.029 0.000 1.990 584 Q HA -0.145 4.193 4.340 -0.003 0.000 0.200 584 Q C 2.314 178.309 176.000 -0.010 0.000 0.980 584 Q CA 2.353 58.155 55.803 -0.002 0.000 0.832 584 Q CB -0.102 28.606 28.738 -0.050 0.000 0.897 584 Q HN 0.300 nan 8.270 nan 0.000 0.427 585 S N -0.656 115.021 115.700 -0.038 0.000 2.345 585 S HA -0.091 4.377 4.470 -0.003 0.000 0.220 585 S C 1.976 176.525 174.600 -0.085 0.000 1.031 585 S CA 1.536 59.704 58.200 -0.053 0.000 0.996 585 S CB -0.522 62.642 63.200 -0.060 0.000 0.882 585 S HN 0.507 nan 8.310 nan 0.000 0.445 586 T N 0.657 115.124 114.554 -0.144 0.000 2.851 586 T HA 0.062 4.410 4.350 -0.003 0.000 0.262 586 T C 1.410 175.858 174.700 -0.421 0.000 1.043 586 T CA 1.093 62.991 62.100 -0.336 0.000 1.140 586 T CB -0.258 68.275 68.868 -0.558 0.000 0.872 586 T HN 0.435 nan 8.240 nan 0.000 0.446 587 Y N 0.241 120.554 120.300 0.022 0.000 2.284 587 Y HA 0.221 4.770 4.550 -0.003 0.000 0.293 587 Y C 2.404 178.326 175.900 0.036 0.000 1.140 587 Y CA -0.040 58.087 58.100 0.046 0.000 1.153 587 Y CB -0.153 38.340 38.460 0.055 0.000 1.114 587 Y HN 0.002 nan 8.280 nan 0.000 0.521 588 I N 0.872 121.539 120.570 0.162 0.000 2.113 588 I HA -0.249 3.919 4.170 -0.003 0.000 0.238 588 I C 2.024 178.163 176.117 0.036 0.000 1.070 588 I CA 1.782 63.129 61.300 0.078 0.000 1.332 588 I CB -1.200 36.827 38.000 0.044 0.000 1.044 588 I HN 0.361 nan 8.210 nan 0.000 0.402 589 E N 0.598 120.806 120.200 0.014 0.000 2.072 589 E HA -0.139 4.209 4.350 -0.003 0.000 0.191 589 E C 2.291 178.887 176.600 -0.007 0.000 0.985 589 E CA 1.132 57.529 56.400 -0.005 0.000 0.801 589 E CB -0.378 29.311 29.700 -0.017 0.000 0.750 589 E HN 0.579 nan 8.360 nan 0.000 0.452 590 G N 1.296 110.086 108.800 -0.016 0.000 2.446 590 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.217 590 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.217 590 G C 1.571 176.479 174.900 0.013 0.000 1.168 590 G CA 0.589 45.676 45.100 -0.022 0.000 0.771 590 G HN 0.084 nan 8.290 nan 0.000 0.551 591 L N -0.111 121.142 121.223 0.050 0.000 2.027 591 L HA 0.024 4.362 4.340 -0.003 0.000 0.206 591 L C 2.909 179.786 176.870 0.013 0.000 1.074 591 L CA 0.519 55.396 54.840 0.060 0.000 0.745 591 L CB -0.405 41.710 42.059 0.093 0.000 0.898 591 L HN 0.171 nan 8.230 nan 0.000 0.433 592 L N -0.351 120.872 121.223 0.000 0.000 2.191 592 L HA -0.227 4.111 4.340 -0.003 0.000 0.212 592 L C 2.538 179.401 176.870 -0.011 0.000 1.103 592 L CA 1.262 56.093 54.840 -0.015 0.000 0.769 592 L CB -0.427 41.622 42.059 -0.016 0.000 0.908 592 L HN 0.246 nan 8.230 nan 0.000 0.438 593 K N -0.357 120.039 120.400 -0.007 0.000 2.217 593 K HA -0.083 4.235 4.320 -0.003 0.000 0.202 593 K C 1.711 178.307 176.600 -0.007 0.000 1.051 593 K CA 1.418 57.700 56.287 -0.009 0.000 0.952 593 K CB 0.117 32.610 32.500 -0.011 0.000 0.736 593 K HN 0.348 nan 8.250 nan 0.000 0.453 594 V N -2.362 117.552 119.914 -0.001 0.000 3.578 594 V HA 0.160 4.279 4.120 -0.003 0.000 0.290 594 V C 0.642 176.741 176.094 0.009 0.000 1.376 594 V CA -0.530 61.772 62.300 0.004 0.000 1.083 594 V CB 0.287 32.116 31.823 0.010 0.000 0.911 594 V HN -0.076 nan 8.190 nan 0.000 0.433 595 V N 3.400 123.314 119.914 -0.001 0.000 2.655 595 V HA 0.321 4.439 4.120 -0.003 0.000 0.300 595 V C 0.599 176.698 176.094 0.008 0.000 1.044 595 V CA -0.339 61.957 62.300 -0.007 0.000 1.095 595 V CB 0.660 32.463 31.823 -0.033 0.000 0.952 595 V HN 0.570 nan 8.190 nan 0.000 0.485 596 R N 6.799 127.320 120.500 0.035 0.000 2.370 596 R HA 0.184 4.522 4.340 -0.003 0.000 0.309 596 R C -1.798 174.516 176.300 0.024 0.000 1.059 596 R CA -1.541 54.588 56.100 0.049 0.000 0.981 596 R CB 0.463 30.838 30.300 0.126 0.000 0.972 596 R HN 0.594 nan 8.270 nan 0.000 0.437 597 P HA -0.198 nan 4.420 nan 0.000 0.217 597 P C 0.702 178.006 177.300 0.008 0.000 1.148 597 P CA 1.348 64.450 63.100 0.003 0.000 0.828 597 P CB 0.277 31.976 31.700 -0.001 0.000 0.783 598 D N -1.527 118.885 120.400 0.021 0.000 2.144 598 D HA -0.094 4.544 4.640 -0.003 0.000 0.207 598 D C 1.659 177.970 176.300 0.019 0.000 0.970 598 D CA 2.036 56.050 54.000 0.023 0.000 0.853 598 D CB -1.639 39.183 40.800 0.037 0.000 1.007 598 D HN 0.187 nan 8.370 nan 0.000 0.469 599 T N -2.876 111.700 114.554 0.037 0.000 3.067 599 T HA 0.080 4.428 4.350 -0.003 0.000 0.257 599 T C 0.727 175.422 174.700 -0.009 0.000 1.105 599 T CA 0.035 62.146 62.100 0.019 0.000 1.104 599 T CB -0.066 68.834 68.868 0.053 0.000 0.925 599 T HN -0.042 nan 8.240 nan 0.000 0.498 600 K N 0.537 120.933 120.400 -0.006 0.000 3.230 600 K HA -0.113 4.205 4.320 -0.003 0.000 0.285 600 K C -0.430 176.135 176.600 -0.059 0.000 1.196 600 K CA 0.773 57.040 56.287 -0.034 0.000 0.838 600 K CB -2.029 30.444 32.500 -0.045 0.000 1.262 600 K HN 0.586 nan 8.250 nan 0.000 0.492 601 K N 0.311 120.680 120.400 -0.051 0.000 2.166 601 K HA 0.568 4.886 4.320 -0.003 0.000 0.245 601 K C 0.295 176.797 176.600 -0.164 0.000 0.967 601 K CA -0.839 55.360 56.287 -0.147 0.000 0.863 601 K CB 2.030 34.380 32.500 -0.249 0.000 1.107 601 K HN 0.019 nan 8.250 nan 0.000 0.436 602 V N -0.807 118.972 119.914 -0.225 0.000 2.513 602 V HA 0.407 4.525 4.120 -0.003 0.000 0.299 602 V C -0.565 175.322 176.094 -0.346 0.000 1.035 602 V CA -0.714 61.498 62.300 -0.146 0.000 0.889 602 V CB 1.444 33.271 31.823 0.007 0.000 0.988 602 V HN 0.714 nan 8.190 nan 0.000 0.440 603 H N 2.395 121.396 119.070 -0.114 0.000 2.697 603 H HA 0.378 4.932 4.556 -0.003 0.000 0.270 603 H C 0.290 175.519 175.328 -0.165 0.000 1.188 603 H CA -0.190 55.708 56.048 -0.250 0.000 1.322 603 H CB 1.659 31.020 29.762 -0.668 0.000 1.405 603 H HN 0.870 nan 8.280 nan 0.000 0.502 604 T N 2.566 117.095 114.554 -0.041 0.000 2.748 604 T HA 0.336 4.685 4.350 -0.003 0.000 0.304 604 T C 0.557 175.241 174.700 -0.027 0.000 1.041 604 T CA -0.250 61.780 62.100 -0.117 0.000 1.033 604 T CB 0.320 68.968 68.868 -0.367 0.000 0.995 604 T HN 0.423 nan 8.240 nan 0.000 0.536 605 I N 2.592 123.077 120.570 -0.142 0.000 2.439 605 I HA 0.316 4.484 4.170 -0.003 0.000 0.285 605 I C -0.969 175.069 176.117 -0.131 0.000 1.021 605 I CA -0.697 60.568 61.300 -0.059 0.000 1.091 605 I CB 1.458 39.364 38.000 -0.155 0.000 1.242 605 I HN 0.561 nan 8.210 nan 0.000 0.439 606 F N 4.930 124.954 119.950 0.123 0.000 2.421 606 F HA 0.230 4.755 4.527 -0.003 0.000 0.358 606 F C 0.925 176.762 175.800 0.062 0.000 1.115 606 F CA -0.343 57.708 58.000 0.085 0.000 1.160 606 F CB 0.458 39.505 39.000 0.079 0.000 1.123 606 F HN 0.438 nan 8.300 nan 0.000 0.508 607 N N 3.850 122.664 118.700 0.191 0.000 2.401 607 N HA -0.005 4.733 4.740 -0.003 0.000 0.255 607 N C 0.518 176.049 175.510 0.036 0.000 1.110 607 N CA 0.256 53.358 53.050 0.088 0.000 0.949 607 N CB 0.968 39.486 38.487 0.051 0.000 1.110 607 N HN 0.755 nan 8.380 nan 0.000 0.490 608 Q N 2.677 122.449 119.800 -0.046 0.000 2.392 608 Q HA 0.200 4.538 4.340 -0.003 0.000 0.203 608 Q C -0.281 175.413 176.000 -0.510 0.000 0.917 608 Q CA 0.149 55.864 55.803 -0.147 0.000 0.939 608 Q CB 0.375 29.056 28.738 -0.095 0.000 1.063 608 Q HN 0.633 nan 8.270 nan 0.000 0.516 609 A N 0.536 122.993 122.820 -0.605 0.000 3.129 609 A HA 0.333 4.651 4.320 -0.003 0.000 0.282 609 A C -0.019 177.185 177.584 -0.633 0.000 0.948 609 A CA -0.346 50.968 52.037 -1.205 0.000 1.027 609 A CB 0.150 18.781 19.000 -0.615 0.000 1.123 609 A HN 0.437 nan 8.150 nan 0.000 0.485 610 L N -0.483 120.522 121.223 -0.363 0.000 2.664 610 L HA 0.253 4.591 4.340 -0.003 0.000 0.198 610 L C 1.304 178.292 176.870 0.196 0.000 1.057 610 L CA 1.033 55.882 54.840 0.015 0.000 0.871 610 L CB 0.444 42.517 42.059 0.024 0.000 1.364 610 L HN 0.431 nan 8.230 nan 0.000 0.483 611 T N -1.577 113.098 114.554 0.202 0.000 2.926 611 T HA 0.010 4.359 4.350 -0.003 0.000 0.307 611 T C 0.779 175.632 174.700 0.255 0.000 1.059 611 T CA -0.365 61.861 62.100 0.210 0.000 1.122 611 T CB 0.903 69.869 68.868 0.164 0.000 0.972 611 T HN 0.241 nan 8.240 nan 0.000 0.545 612 Q N 1.531 121.415 119.800 0.141 0.000 2.435 612 Q HA 0.013 4.352 4.340 -0.003 0.000 0.207 612 Q C 2.176 178.196 176.000 0.033 0.000 0.956 612 Q CA 1.470 57.319 55.803 0.077 0.000 0.917 612 Q CB -0.286 28.475 28.738 0.038 0.000 0.997 612 Q HN 1.037 nan 8.270 nan 0.000 0.497 613 T N -5.228 109.363 114.554 0.060 0.000 3.001 613 T HA 0.401 4.750 4.350 -0.003 0.000 0.251 613 T C 1.286 176.018 174.700 0.053 0.000 1.040 613 T CA 0.618 62.740 62.100 0.037 0.000 0.985 613 T CB 0.819 69.709 68.868 0.037 0.000 1.011 613 T HN 0.285 nan 8.240 nan 0.000 0.509 614 G N 1.457 110.335 108.800 0.129 0.000 2.184 614 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.206 614 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.206 614 G C 0.207 175.217 174.900 0.184 0.000 0.995 614 G CA -0.448 44.755 45.100 0.171 0.000 0.651 614 G HN 0.603 nan 8.290 nan 0.000 0.511 615 R N -0.235 120.360 120.500 0.160 0.000 2.707 615 R HA 0.642 4.980 4.340 -0.003 0.000 0.270 615 R C 0.740 177.156 176.300 0.194 0.000 1.083 615 R CA -0.221 55.980 56.100 0.169 0.000 1.182 615 R CB 0.423 30.794 30.300 0.118 0.000 1.084 615 R HN 0.256 nan 8.270 nan 0.000 0.528 616 L N 0.169 121.528 121.223 0.227 0.000 2.431 616 L HA 0.370 4.708 4.340 -0.003 0.000 0.260 616 L C 0.419 177.463 176.870 0.290 0.000 1.098 616 L CA -0.409 54.558 54.840 0.212 0.000 0.800 616 L CB 1.493 43.664 42.059 0.186 0.000 1.210 616 L HN 0.731 nan 8.230 nan 0.000 0.465 617 S N -0.602 115.255 115.700 0.262 0.000 2.632 617 S HA 0.690 5.158 4.470 -0.003 0.000 0.289 617 S C -0.819 173.916 174.600 0.224 0.000 1.115 617 S CA -0.721 57.625 58.200 0.242 0.000 0.889 617 S CB 2.004 65.299 63.200 0.159 0.000 1.116 617 S HN 0.529 nan 8.310 nan 0.000 0.486 618 S N 0.697 116.475 115.700 0.130 0.000 2.538 618 S HA 0.833 5.301 4.470 -0.003 0.000 0.288 618 S C -0.765 173.812 174.600 -0.038 0.000 1.108 618 S CA -0.194 57.982 58.200 -0.040 0.000 0.971 618 S CB 1.172 64.320 63.200 -0.087 0.000 1.041 618 S HN 1.397 nan 8.310 nan 0.000 0.483 619 T N 0.570 115.071 114.554 -0.089 0.000 2.883 619 T HA 0.595 4.944 4.350 -0.003 0.000 0.301 619 T C -0.843 173.823 174.700 -0.057 0.000 1.158 619 T CA -0.801 61.271 62.100 -0.046 0.000 1.007 619 T CB 1.127 69.980 68.868 -0.026 0.000 1.186 619 T HN 0.695 nan 8.240 nan 0.000 0.499 620 E N 1.344 121.526 120.200 -0.029 0.000 2.197 620 E HA -0.133 4.216 4.350 -0.003 0.000 0.184 620 E C -2.330 174.264 176.600 -0.009 0.000 1.439 620 E CA 0.267 56.656 56.400 -0.019 0.000 0.688 620 E CB -1.001 28.682 29.700 -0.027 0.000 1.090 620 E HN 0.597 nan 8.360 nan 0.000 0.341 621 P HA 0.111 nan 4.420 nan 0.000 0.285 621 P C -0.550 176.755 177.300 0.008 0.000 1.280 621 P CA -0.700 62.416 63.100 0.026 0.000 0.862 621 P CB 0.899 32.651 31.700 0.088 0.000 1.153 622 N N 1.611 120.332 118.700 0.034 0.000 2.420 622 N HA 0.081 4.819 4.740 -0.003 0.000 0.262 622 N C 0.311 175.879 175.510 0.096 0.000 1.144 622 N CA 0.066 53.142 53.050 0.043 0.000 0.952 622 N CB -0.432 38.098 38.487 0.071 0.000 1.081 622 N HN 0.335 nan 8.380 nan 0.000 0.480 623 L N 2.756 124.010 121.223 0.052 0.000 2.741 623 L HA 0.193 4.531 4.340 -0.003 0.000 0.237 623 L C 1.144 178.111 176.870 0.161 0.000 1.178 623 L CA 0.109 55.008 54.840 0.098 0.000 0.973 623 L CB 0.111 42.168 42.059 -0.005 0.000 1.255 623 L HN 0.529 nan 8.230 nan 0.000 0.498 624 Q N 0.643 120.528 119.800 0.141 0.000 2.247 624 Q HA 0.092 4.430 4.340 -0.003 0.000 0.211 624 Q C 0.389 176.486 176.000 0.162 0.000 0.861 624 Q CA 0.033 55.915 55.803 0.131 0.000 0.949 624 Q CB 0.459 29.242 28.738 0.076 0.000 1.115 624 Q HN 0.440 nan 8.270 nan 0.000 0.507 625 N N -0.305 118.502 118.700 0.177 0.000 2.466 625 N HA 0.072 4.811 4.740 -0.003 0.000 0.272 625 N C -0.594 175.006 175.510 0.150 0.000 1.455 625 N CA -0.216 52.939 53.050 0.176 0.000 0.875 625 N CB 0.368 38.981 38.487 0.211 0.000 1.372 625 N HN -0.071 nan 8.380 nan 0.000 0.492 626 I N 1.613 122.202 120.570 0.030 0.000 2.556 626 I HA 0.273 4.441 4.170 -0.003 0.000 0.284 626 I C -1.791 174.111 176.117 -0.357 0.000 1.114 626 I CA -1.964 59.212 61.300 -0.205 0.000 1.418 626 I CB 0.005 37.844 38.000 -0.268 0.000 1.394 626 I HN -0.064 nan 8.210 nan 0.000 0.552 627 P HA 0.101 nan 4.420 nan 0.000 0.264 627 P C 0.594 177.724 177.300 -0.283 0.000 1.179 627 P CA 0.470 63.348 63.100 -0.369 0.000 0.763 627 P CB 1.052 32.501 31.700 -0.419 0.000 0.806 628 I N 1.030 121.483 120.570 -0.194 0.000 5.251 628 I HA 0.081 4.249 4.170 -0.003 0.000 0.340 628 I C 1.954 178.003 176.117 -0.112 0.000 1.201 628 I CA -0.086 61.108 61.300 -0.177 0.000 1.500 628 I CB 0.234 38.112 38.000 -0.203 0.000 1.636 628 I HN 0.113 nan 8.210 nan 0.000 0.561 629 R N 1.115 121.566 120.500 -0.082 0.000 2.073 629 R HA 0.022 4.360 4.340 -0.003 0.000 0.234 629 R C 0.327 176.599 176.300 -0.047 0.000 1.134 629 R CA 1.156 57.225 56.100 -0.053 0.000 0.952 629 R CB 0.002 30.282 30.300 -0.034 0.000 0.850 629 R HN 0.228 nan 8.270 nan 0.000 0.433 630 L N 0.921 122.116 121.223 -0.047 0.000 2.289 630 L HA 0.132 4.470 4.340 -0.003 0.000 0.285 630 L C 1.083 177.935 176.870 -0.030 0.000 1.049 630 L CA -0.512 54.306 54.840 -0.035 0.000 0.804 630 L CB 1.699 43.741 42.059 -0.029 0.000 1.195 630 L HN 0.075 nan 8.230 nan 0.000 0.428 631 E N 2.167 122.358 120.200 -0.015 0.000 2.114 631 E HA -0.277 4.072 4.350 -0.003 0.000 0.199 631 E C 1.472 178.076 176.600 0.006 0.000 1.008 631 E CA 2.072 58.481 56.400 0.014 0.000 0.810 631 E CB 0.275 29.986 29.700 0.017 0.000 0.739 631 E HN 0.665 nan 8.360 nan 0.000 0.456 632 E N -0.662 119.531 120.200 -0.011 0.000 2.070 632 E HA -0.118 4.230 4.350 -0.003 0.000 0.197 632 E C 2.095 178.676 176.600 -0.031 0.000 1.004 632 E CA 1.510 57.901 56.400 -0.015 0.000 0.805 632 E CB -0.913 28.788 29.700 0.002 0.000 0.744 632 E HN 0.430 nan 8.360 nan 0.000 0.451 633 G N 0.192 108.964 108.800 -0.046 0.000 2.430 633 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.216 633 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.216 633 G C 1.559 176.394 174.900 -0.109 0.000 1.146 633 G CA 0.479 45.523 45.100 -0.093 0.000 0.793 633 G HN 0.147 nan 8.290 nan 0.000 0.537 634 R N 0.736 121.197 120.500 -0.065 0.000 2.127 634 R HA -0.064 4.274 4.340 -0.003 0.000 0.238 634 R C 2.253 178.595 176.300 0.071 0.000 1.134 634 R CA 1.444 57.532 56.100 -0.020 0.000 0.975 634 R CB -0.200 30.126 30.300 0.044 0.000 0.865 634 R HN 0.244 nan 8.270 nan 0.000 0.447 635 K N 0.214 120.607 120.400 -0.011 0.000 2.360 635 K HA -0.110 4.208 4.320 -0.003 0.000 0.201 635 K C 1.806 178.342 176.600 -0.106 0.000 1.046 635 K CA 0.731 56.904 56.287 -0.190 0.000 0.940 635 K CB -0.029 32.344 32.500 -0.212 0.000 0.748 635 K HN 0.242 nan 8.250 nan 0.000 0.465 636 I N 1.235 121.781 120.570 -0.039 0.000 2.335 636 I HA -0.262 3.906 4.170 -0.003 0.000 0.251 636 I C 1.872 178.085 176.117 0.161 0.000 1.129 636 I CA 1.486 62.803 61.300 0.029 0.000 1.402 636 I CB -0.770 37.235 38.000 0.010 0.000 1.069 636 I HN 0.198 nan 8.210 nan 0.000 0.424 637 R N 0.470 121.052 120.500 0.138 0.000 2.285 637 R HA -0.131 4.207 4.340 -0.003 0.000 0.213 637 R C 1.934 178.465 176.300 0.385 0.000 1.068 637 R CA 0.525 56.793 56.100 0.280 0.000 1.004 637 R CB -0.187 30.046 30.300 -0.112 0.000 0.873 637 R HN 0.567 nan 8.270 nan 0.000 0.467 638 Q N -0.187 119.717 119.800 0.174 0.000 2.369 638 Q HA 0.003 4.342 4.340 -0.003 0.000 0.206 638 Q C 1.688 177.752 176.000 0.106 0.000 0.963 638 Q CA 1.013 56.876 55.803 0.100 0.000 0.894 638 Q CB 0.230 28.886 28.738 -0.137 0.000 0.965 638 Q HN 0.318 nan 8.270 nan 0.000 0.475 639 A N -0.008 122.863 122.820 0.086 0.000 2.218 639 A HA 0.078 4.396 4.320 -0.003 0.000 0.209 639 A C 0.068 177.552 177.584 -0.167 0.000 1.168 639 A CA 0.028 52.020 52.037 -0.075 0.000 0.804 639 A CB 0.109 18.996 19.000 -0.188 0.000 0.834 639 A HN 0.151 nan 8.150 nan 0.000 0.482 640 F N 0.604 120.666 119.950 0.187 0.000 2.371 640 F HA 0.459 4.985 4.527 -0.003 0.000 0.363 640 F C 0.335 176.239 175.800 0.172 0.000 1.122 640 F CA -0.548 57.575 58.000 0.206 0.000 1.129 640 F CB 1.485 40.721 39.000 0.394 0.000 1.173 640 F HN 0.061 nan 8.300 nan 0.000 0.489 641 V N 1.745 121.779 119.914 0.200 0.000 3.126 641 V HA 0.756 4.874 4.120 -0.003 0.000 0.314 641 V C -2.856 173.310 176.094 0.120 0.000 1.138 641 V CA -3.262 59.131 62.300 0.154 0.000 1.034 641 V CB 1.879 33.754 31.823 0.087 0.000 1.075 641 V HN 0.320 nan 8.190 nan 0.000 0.442 642 P HA 0.203 nan 4.420 nan 0.000 0.269 642 P C 0.707 178.012 177.300 0.008 0.000 1.209 642 P CA 0.344 63.516 63.100 0.120 0.000 0.776 642 P CB 0.798 32.620 31.700 0.204 0.000 0.876 643 S N 0.050 115.706 115.700 -0.073 0.000 2.527 643 S HA 0.058 4.526 4.470 -0.003 0.000 0.222 643 S C 0.383 174.785 174.600 -0.329 0.000 0.985 643 S CA 0.384 58.475 58.200 -0.182 0.000 0.921 643 S CB -0.340 62.752 63.200 -0.180 0.000 0.772 643 S HN 0.464 nan 8.310 nan 0.000 0.529 644 E N 0.617 120.523 120.200 -0.491 0.000 2.392 644 E HA 0.488 4.836 4.350 -0.003 0.000 0.269 644 E C -1.141 175.286 176.600 -0.289 0.000 0.924 644 E CA -0.817 55.228 56.400 -0.592 0.000 0.784 644 E CB 2.038 30.967 29.700 -1.285 0.000 1.292 644 E HN 0.078 nan 8.360 nan 0.000 0.447 645 S N 1.753 117.365 115.700 -0.146 0.000 2.549 645 S HA 0.015 4.483 4.470 -0.003 0.000 0.283 645 S C -0.177 174.528 174.600 0.174 0.000 1.320 645 S CA 0.087 58.297 58.200 0.017 0.000 1.058 645 S CB 0.097 63.306 63.200 0.015 0.000 0.882 645 S HN 0.631 nan 8.310 nan 0.000 0.498 646 D N -0.066 120.447 120.400 0.188 0.000 2.945 646 D HA -0.138 4.500 4.640 -0.003 0.000 0.225 646 D C -0.946 175.556 176.300 0.336 0.000 1.158 646 D CA 0.960 55.092 54.000 0.220 0.000 0.805 646 D CB -0.942 39.960 40.800 0.169 0.000 1.098 646 D HN 0.482 nan 8.370 nan 0.000 0.426 647 W N 0.013 121.316 121.300 0.005 0.000 2.655 647 W HA 0.734 5.392 4.660 -0.003 0.000 0.358 647 W C 0.557 177.089 176.519 0.022 0.000 1.100 647 W CA -0.416 56.924 57.345 -0.009 0.000 1.195 647 W CB 0.775 30.220 29.460 -0.025 0.000 1.403 647 W HN -0.168 nan 8.180 nan 0.000 0.589 648 L N 2.533 123.878 121.223 0.202 0.000 2.359 648 L HA 0.505 4.844 4.340 -0.003 0.000 0.256 648 L C -0.707 176.280 176.870 0.195 0.000 1.026 648 L CA -1.341 53.614 54.840 0.191 0.000 0.828 648 L CB 1.759 43.919 42.059 0.168 0.000 1.406 648 L HN -0.002 nan 8.230 nan 0.000 0.413 649 I N 1.373 122.082 120.570 0.231 0.000 2.353 649 I HA 0.302 4.470 4.170 -0.003 0.000 0.293 649 I C -0.707 175.585 176.117 0.292 0.000 0.992 649 I CA -0.001 61.429 61.300 0.217 0.000 1.268 649 I CB 1.103 39.225 38.000 0.204 0.000 1.387 649 I HN 0.352 nan 8.210 nan 0.000 0.478 650 F N 5.574 125.580 119.950 0.094 0.000 2.493 650 F HA 0.723 5.248 4.527 -0.003 0.000 0.329 650 F C -0.474 175.389 175.800 0.105 0.000 1.126 650 F CA -0.489 57.586 58.000 0.125 0.000 0.937 650 F CB 1.521 40.528 39.000 0.011 0.000 1.146 650 F HN 0.500 nan 8.300 nan 0.000 0.442 651 A N 4.719 127.394 122.820 -0.242 0.000 2.343 651 A HA 0.896 5.214 4.320 -0.003 0.000 0.308 651 A C -1.465 176.005 177.584 -0.190 0.000 1.092 651 A CA -0.337 51.660 52.037 -0.067 0.000 0.751 651 A CB 0.971 20.034 19.000 0.104 0.000 1.203 651 A HN 1.183 nan 8.150 nan 0.000 0.452 652 A N 3.017 125.824 122.820 -0.023 0.000 2.343 652 A HA 0.789 5.108 4.320 -0.003 0.000 0.316 652 A C -1.036 176.534 177.584 -0.025 0.000 1.104 652 A CA -0.474 51.556 52.037 -0.010 0.000 0.768 652 A CB 0.934 19.994 19.000 0.099 0.000 1.213 652 A HN 0.918 nan 8.150 nan 0.000 0.456 653 D N 1.354 121.730 120.400 -0.040 0.000 2.819 653 D HA 0.378 5.017 4.640 -0.003 0.000 0.232 653 D C -1.297 174.973 176.300 -0.049 0.000 1.160 653 D CA -0.320 53.669 54.000 -0.018 0.000 0.858 653 D CB 0.906 41.749 40.800 0.071 0.000 1.610 653 D HN 0.413 nan 8.370 nan 0.000 0.481 654 Y N 0.473 120.800 120.300 0.044 0.000 2.411 654 Y HA 0.166 4.714 4.550 -0.003 0.000 0.333 654 Y C 1.440 177.346 175.900 0.010 0.000 1.186 654 Y CA 0.130 58.239 58.100 0.016 0.000 1.381 654 Y CB 1.203 39.661 38.460 -0.003 0.000 1.273 654 Y HN 0.306 nan 8.280 nan 0.000 0.546 655 S N 4.305 120.101 115.700 0.160 0.000 2.430 655 S HA 0.100 4.569 4.470 -0.003 0.000 0.289 655 S C -0.344 174.280 174.600 0.040 0.000 1.143 655 S CA -0.716 57.537 58.200 0.088 0.000 1.067 655 S CB 0.011 63.250 63.200 0.066 0.000 0.964 655 S HN 0.721 nan 8.310 nan 0.000 0.485 656 Q N 2.827 122.645 119.800 0.029 0.000 2.435 656 Q HA -0.223 4.115 4.340 -0.003 0.000 0.312 656 Q C 0.671 176.577 176.000 -0.157 0.000 1.333 656 Q CA 0.748 56.528 55.803 -0.038 0.000 0.883 656 Q CB -2.153 26.597 28.738 0.019 0.000 1.170 656 Q HN 0.918 nan 8.270 nan 0.000 0.443 657 I N -0.701 119.806 120.570 -0.105 0.000 2.286 657 I HA -0.284 3.885 4.170 -0.003 0.000 0.248 657 I C 2.036 178.021 176.117 -0.220 0.000 1.115 657 I CA 1.611 62.779 61.300 -0.220 0.000 1.392 657 I CB 0.223 38.044 38.000 -0.299 0.000 1.065 657 I HN 0.355 nan 8.210 nan 0.000 0.418 658 E N 0.477 120.599 120.200 -0.129 0.000 2.077 658 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 658 E C 2.250 178.781 176.600 -0.116 0.000 0.989 658 E CA 1.334 57.676 56.400 -0.097 0.000 0.800 658 E CB -0.119 29.565 29.700 -0.027 0.000 0.746 658 E HN 0.526 nan 8.360 nan 0.000 0.452 659 L N 0.377 121.527 121.223 -0.121 0.000 2.156 659 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 659 L C 2.483 179.255 176.870 -0.163 0.000 1.095 659 L CA 0.856 55.669 54.840 -0.045 0.000 0.770 659 L CB -0.157 41.986 42.059 0.140 0.000 0.914 659 L HN 0.040 nan 8.230 nan 0.000 0.439 660 R N -0.912 119.263 120.500 -0.542 0.000 2.092 660 R HA -0.096 4.242 4.340 -0.003 0.000 0.231 660 R C 2.238 178.369 176.300 -0.283 0.000 1.119 660 R CA 0.929 56.608 56.100 -0.702 0.000 0.970 660 R CB -0.328 29.500 30.300 -0.787 0.000 0.864 660 R HN 0.145 nan 8.270 nan 0.000 0.440 661 V N 1.405 121.183 119.914 -0.228 0.000 2.343 661 V HA -0.222 3.896 4.120 -0.003 0.000 0.247 661 V C 2.151 178.192 176.094 -0.089 0.000 1.051 661 V CA 1.451 63.664 62.300 -0.145 0.000 1.036 661 V CB -0.390 31.344 31.823 -0.148 0.000 0.654 661 V HN 0.244 nan 8.190 nan 0.000 0.451 662 L N 0.991 122.153 121.223 -0.101 0.000 2.046 662 L HA -0.085 4.253 4.340 -0.003 0.000 0.208 662 L C 2.454 179.269 176.870 -0.091 0.000 1.077 662 L CA 2.406 57.173 54.840 -0.121 0.000 0.747 662 L CB -1.035 40.990 42.059 -0.056 0.000 0.896 662 L HN 0.219 nan 8.230 nan 0.000 0.432 663 A N -1.198 121.626 122.820 0.006 0.000 1.908 663 A HA -0.331 3.987 4.320 -0.003 0.000 0.218 663 A C 2.295 179.894 177.584 0.025 0.000 1.181 663 A CA 1.980 54.060 52.037 0.072 0.000 0.627 663 A CB -1.119 18.006 19.000 0.209 0.000 0.818 663 A HN 0.762 nan 8.150 nan 0.000 0.445 664 H N -0.136 118.885 119.070 -0.082 0.000 2.293 664 H HA -0.033 4.521 4.556 -0.003 0.000 0.300 664 H C 1.746 177.007 175.328 -0.112 0.000 1.082 664 H CA 2.149 58.145 56.048 -0.085 0.000 1.308 664 H CB -0.240 29.459 29.762 -0.104 0.000 1.375 664 H HN 0.412 nan 8.280 nan 0.000 0.495 665 I N 0.107 120.578 120.570 -0.165 0.000 2.315 665 I HA -0.161 4.007 4.170 -0.003 0.000 0.248 665 I C 2.488 178.384 176.117 -0.367 0.000 1.117 665 I CA 1.011 62.132 61.300 -0.297 0.000 1.404 665 I CB -0.361 37.428 38.000 -0.351 0.000 1.071 665 I HN 0.430 nan 8.210 nan 0.000 0.419 666 A N -0.283 122.313 122.820 -0.373 0.000 2.132 666 A HA -0.040 4.279 4.320 -0.003 0.000 0.213 666 A C 1.089 178.647 177.584 -0.045 0.000 1.154 666 A CA 0.181 52.111 52.037 -0.178 0.000 0.753 666 A CB -0.244 18.699 19.000 -0.094 0.000 0.826 666 A HN 0.484 nan 8.150 nan 0.000 0.469 667 E N 0.505 120.654 120.200 -0.084 0.000 2.360 667 E HA -0.187 4.161 4.350 -0.003 0.000 0.238 667 E C -0.663 175.946 176.600 0.015 0.000 1.186 667 E CA 0.634 57.005 56.400 -0.048 0.000 0.719 667 E CB -1.287 28.377 29.700 -0.060 0.000 1.236 667 E HN 0.720 nan 8.360 nan 0.000 0.386 668 D N 0.614 121.044 120.400 0.051 0.000 2.325 668 D HA 0.000 4.638 4.640 -0.003 0.000 0.251 668 D C 0.785 177.138 176.300 0.088 0.000 1.196 668 D CA -0.243 53.816 54.000 0.098 0.000 0.866 668 D CB 0.754 41.659 40.800 0.175 0.000 1.101 668 D HN 0.020 nan 8.370 nan 0.000 0.476 669 D N 3.347 123.779 120.400 0.052 0.000 2.123 669 D HA -0.208 4.430 4.640 -0.003 0.000 0.196 669 D C 1.487 177.806 176.300 0.032 0.000 0.992 669 D CA 1.022 55.040 54.000 0.031 0.000 0.833 669 D CB 0.076 40.877 40.800 0.003 0.000 0.954 669 D HN 0.485 nan 8.370 nan 0.000 0.455 670 N N 0.218 118.931 118.700 0.022 0.000 2.142 670 N HA -0.117 4.621 4.740 -0.003 0.000 0.186 670 N C 1.689 177.275 175.510 0.127 0.000 1.023 670 N CA 0.475 53.517 53.050 -0.012 0.000 0.852 670 N CB -0.317 38.029 38.487 -0.234 0.000 0.998 670 N HN 0.050 nan 8.380 nan 0.000 0.424 671 L N 0.365 121.753 121.223 0.274 0.000 2.093 671 L HA 0.099 4.437 4.340 -0.003 0.000 0.208 671 L C 2.137 179.090 176.870 0.139 0.000 1.085 671 L CA 1.381 56.346 54.840 0.208 0.000 0.755 671 L CB -0.477 41.685 42.059 0.172 0.000 0.904 671 L HN 0.256 nan 8.230 nan 0.000 0.435 672 M N -1.131 118.560 119.600 0.151 0.000 2.132 672 M HA -0.195 4.284 4.480 -0.003 0.000 0.263 672 M C 2.139 178.507 176.300 0.114 0.000 1.065 672 M CA 1.768 57.163 55.300 0.159 0.000 1.122 672 M CB -0.361 32.302 32.600 0.104 0.000 1.365 672 M HN 0.228 nan 8.290 nan 0.000 0.411 673 E N 0.923 121.157 120.200 0.057 0.000 2.110 673 E HA -0.131 4.217 4.350 -0.003 0.000 0.193 673 E C 1.822 178.417 176.600 -0.008 0.000 0.988 673 E CA 1.774 58.187 56.400 0.023 0.000 0.804 673 E CB -0.147 29.551 29.700 -0.002 0.000 0.745 673 E HN 0.386 nan 8.360 nan 0.000 0.458 674 A N -0.207 122.575 122.820 -0.063 0.000 1.883 674 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 674 A C 2.149 179.598 177.584 -0.224 0.000 1.186 674 A CA 1.597 53.518 52.037 -0.193 0.000 0.624 674 A CB -1.021 17.782 19.000 -0.329 0.000 0.822 674 A HN 0.417 nan 8.150 nan 0.000 0.444 675 F N -0.744 119.206 119.950 -0.001 0.000 2.325 675 F HA -0.023 4.503 4.527 -0.003 0.000 0.299 675 F C 2.545 178.343 175.800 -0.003 0.000 1.090 675 F CA 0.934 58.928 58.000 -0.011 0.000 1.392 675 F CB -0.063 38.928 39.000 -0.015 0.000 1.053 675 F HN 0.084 nan 8.300 nan 0.000 0.521 676 R N 0.126 120.720 120.500 0.157 0.000 2.148 676 R HA -0.056 4.282 4.340 -0.003 0.000 0.227 676 R C 1.697 178.033 176.300 0.060 0.000 1.103 676 R CA 0.887 57.044 56.100 0.096 0.000 0.983 676 R CB -0.171 30.170 30.300 0.068 0.000 0.874 676 R HN 0.243 nan 8.270 nan 0.000 0.451 677 R N 0.239 120.760 120.500 0.035 0.000 2.317 677 R HA -0.007 4.331 4.340 -0.003 0.000 0.208 677 R C -0.159 176.151 176.300 0.016 0.000 0.914 677 R CA 0.103 56.210 56.100 0.012 0.000 1.060 677 R CB 0.157 30.448 30.300 -0.016 0.000 1.015 677 R HN 0.039 nan 8.270 nan 0.000 0.498 678 D N 1.216 121.646 120.400 0.049 0.000 2.689 678 D HA -0.173 4.465 4.640 -0.003 0.000 0.237 678 D C -0.705 175.601 176.300 0.010 0.000 1.148 678 D CA 0.568 54.609 54.000 0.069 0.000 0.656 678 D CB -0.960 39.878 40.800 0.062 0.000 1.050 678 D HN 0.196 nan 8.370 nan 0.000 0.426 679 L N -0.060 121.130 121.223 -0.056 0.000 2.466 679 L HA 0.213 4.552 4.340 -0.003 0.000 0.257 679 L C 1.164 177.969 176.870 -0.108 0.000 1.189 679 L CA -0.469 54.318 54.840 -0.088 0.000 0.813 679 L CB 0.317 42.299 42.059 -0.128 0.000 1.118 679 L HN 0.106 nan 8.230 nan 0.000 0.471 680 D N 1.305 121.652 120.400 -0.088 0.000 2.344 680 D HA -0.014 4.624 4.640 -0.003 0.000 0.253 680 D C 0.719 176.919 176.300 -0.168 0.000 1.255 680 D CA -0.099 53.845 54.000 -0.093 0.000 0.894 680 D CB 0.938 41.715 40.800 -0.038 0.000 1.067 680 D HN 0.379 nan 8.370 nan 0.000 0.492 681 I N 5.064 125.460 120.570 -0.291 0.000 2.361 681 I HA -0.247 3.921 4.170 -0.003 0.000 0.251 681 I C 1.712 177.653 176.117 -0.293 0.000 1.133 681 I CA 1.410 62.475 61.300 -0.391 0.000 1.413 681 I CB -0.198 37.510 38.000 -0.486 0.000 1.073 681 I HN 0.496 nan 8.210 nan 0.000 0.424 682 H N -0.824 118.201 119.070 -0.075 0.000 2.403 682 H HA 0.031 4.586 4.556 -0.003 0.000 0.298 682 H C 2.194 177.508 175.328 -0.024 0.000 1.059 682 H CA 1.711 57.726 56.048 -0.054 0.000 1.363 682 H CB -0.829 28.910 29.762 -0.039 0.000 1.410 682 H HN 0.276 nan 8.280 nan 0.000 0.528 683 T N 1.148 115.745 114.554 0.072 0.000 2.821 683 T HA -0.115 4.234 4.350 -0.003 0.000 0.267 683 T C 2.108 176.820 174.700 0.021 0.000 1.046 683 T CA 1.539 63.668 62.100 0.049 0.000 1.139 683 T CB 0.129 69.012 68.868 0.024 0.000 0.871 683 T HN 0.174 nan 8.240 nan 0.000 0.454 684 K N 1.407 121.795 120.400 -0.020 0.000 2.026 684 K HA -0.069 4.249 4.320 -0.003 0.000 0.208 684 K C 2.195 178.808 176.600 0.023 0.000 1.048 684 K CA 1.794 58.066 56.287 -0.025 0.000 0.929 684 K CB -0.992 31.462 32.500 -0.078 0.000 0.713 684 K HN 0.200 nan 8.250 nan 0.000 0.439 685 T N 0.423 115.004 114.554 0.044 0.000 2.788 685 T HA -0.063 4.286 4.350 -0.003 0.000 0.268 685 T C 1.806 176.489 174.700 -0.029 0.000 1.044 685 T CA 1.348 63.503 62.100 0.091 0.000 1.139 685 T CB -0.493 68.427 68.868 0.086 0.000 0.867 685 T HN 0.409 nan 8.240 nan 0.000 0.454 686 A N 1.374 124.190 122.820 -0.006 0.000 1.902 686 A HA -0.053 4.265 4.320 -0.003 0.000 0.217 686 A C 2.330 179.935 177.584 0.036 0.000 1.181 686 A CA 1.497 53.550 52.037 0.027 0.000 0.623 686 A CB -0.687 18.439 19.000 0.211 0.000 0.818 686 A HN 0.446 nan 8.150 nan 0.000 0.443 687 M N -0.457 119.161 119.600 0.029 0.000 2.080 687 M HA -0.191 4.287 4.480 -0.003 0.000 0.260 687 M C 1.591 177.865 176.300 -0.044 0.000 1.068 687 M CA 1.885 57.193 55.300 0.013 0.000 1.109 687 M CB -0.556 32.038 32.600 -0.009 0.000 1.342 687 M HN 0.336 nan 8.290 nan 0.000 0.405 688 D N 0.520 120.860 120.400 -0.099 0.000 2.091 688 D HA -0.094 4.544 4.640 -0.003 0.000 0.199 688 D C 1.877 178.058 176.300 -0.199 0.000 0.980 688 D CA 1.472 55.368 54.000 -0.173 0.000 0.831 688 D CB -0.475 40.160 40.800 -0.274 0.000 0.987 688 D HN 0.545 nan 8.370 nan 0.000 0.460 689 I N -2.602 117.792 120.570 -0.294 0.000 2.546 689 I HA -0.087 4.082 4.170 -0.003 0.000 0.255 689 I C 1.149 177.017 176.117 -0.415 0.000 1.163 689 I CA 1.121 62.169 61.300 -0.419 0.000 1.457 689 I CB -0.296 37.322 38.000 -0.636 0.000 1.092 689 I HN -0.232 nan 8.210 nan 0.000 0.434 690 F N 1.549 121.462 119.950 -0.063 0.000 2.695 690 F HA 0.315 4.840 4.527 -0.003 0.000 0.303 690 F C 0.666 176.448 175.800 -0.030 0.000 1.091 690 F CA -0.791 57.178 58.000 -0.052 0.000 1.300 690 F CB -0.667 38.288 39.000 -0.075 0.000 1.071 690 F HN 0.134 nan 8.300 nan 0.000 0.578 691 Q N 0.822 120.668 119.800 0.077 0.000 2.453 691 Q HA -0.126 4.212 4.340 -0.003 0.000 0.330 691 Q C -0.681 175.349 176.000 0.050 0.000 1.417 691 Q CA 0.485 56.310 55.803 0.037 0.000 0.902 691 Q CB -1.755 27.002 28.738 0.032 0.000 1.154 691 Q HN 0.325 nan 8.270 nan 0.000 0.395 692 V N -3.222 116.723 119.914 0.053 0.000 3.130 692 V HA 0.853 4.971 4.120 -0.003 0.000 0.310 692 V C 0.417 176.524 176.094 0.021 0.000 1.158 692 V CA -0.478 61.846 62.300 0.040 0.000 1.029 692 V CB 2.171 34.029 31.823 0.057 0.000 1.057 692 V HN 0.376 nan 8.190 nan 0.000 0.436 693 S N -0.109 115.598 115.700 0.011 0.000 2.624 693 S HA 0.274 4.742 4.470 -0.003 0.000 0.263 693 S C 0.981 175.585 174.600 0.006 0.000 1.287 693 S CA 0.560 58.761 58.200 0.002 0.000 0.990 693 S CB 1.032 64.230 63.200 -0.002 0.000 0.950 693 S HN 1.102 nan 8.310 nan 0.000 0.561 694 E N 0.528 120.728 120.200 -0.001 0.000 2.097 694 E HA -0.261 4.087 4.350 -0.003 0.000 0.196 694 E C 0.765 177.368 176.600 0.004 0.000 1.000 694 E CA 1.794 58.195 56.400 0.002 0.000 0.804 694 E CB -0.311 29.386 29.700 -0.006 0.000 0.740 694 E HN 0.736 nan 8.360 nan 0.000 0.454 695 D N 0.321 120.722 120.400 0.001 0.000 2.264 695 D HA -0.120 4.519 4.640 -0.003 0.000 0.208 695 D C 1.283 177.584 176.300 0.001 0.000 0.966 695 D CA 0.863 54.863 54.000 -0.000 0.000 0.864 695 D CB -0.059 40.739 40.800 -0.003 0.000 0.933 695 D HN 0.404 nan 8.370 nan 0.000 0.499 696 E N -0.106 120.097 120.200 0.004 0.000 2.442 696 E HA 0.035 4.383 4.350 -0.003 0.000 0.195 696 E C 0.187 176.791 176.600 0.006 0.000 1.030 696 E CA -0.063 56.340 56.400 0.003 0.000 0.869 696 E CB 0.751 30.456 29.700 0.007 0.000 0.857 696 E HN 0.010 nan 8.360 nan 0.000 0.505 697 V N 3.420 123.344 119.914 0.017 0.000 2.450 697 V HA -0.021 4.097 4.120 -0.003 0.000 0.281 697 V C 0.757 176.854 176.094 0.006 0.000 1.019 697 V CA 0.197 62.512 62.300 0.026 0.000 1.062 697 V CB 0.221 32.072 31.823 0.045 0.000 0.979 697 V HN 0.232 nan 8.190 nan 0.000 0.477 698 T N 3.714 118.259 114.554 -0.016 0.000 2.902 698 T HA 0.369 4.717 4.350 -0.003 0.000 0.280 698 T C -1.705 172.984 174.700 -0.018 0.000 0.992 698 T CA -1.934 60.151 62.100 -0.026 0.000 1.015 698 T CB 1.582 70.419 68.868 -0.051 0.000 1.044 698 T HN 0.352 nan 8.240 nan 0.000 0.520 699 P HA -0.071 nan 4.420 nan 0.000 0.215 699 P C 1.435 178.728 177.300 -0.012 0.000 1.153 699 P CA 0.890 63.986 63.100 -0.007 0.000 0.853 699 P CB -0.031 31.664 31.700 -0.009 0.000 0.788 700 N N -1.267 117.414 118.700 -0.032 0.000 2.166 700 N HA -0.113 4.625 4.740 -0.003 0.000 0.186 700 N C 1.626 177.102 175.510 -0.057 0.000 1.019 700 N CA 1.282 54.308 53.050 -0.040 0.000 0.856 700 N CB -0.558 37.895 38.487 -0.057 0.000 0.993 700 N HN 0.031 nan 8.380 nan 0.000 0.426 701 M N -0.464 119.079 119.600 -0.095 0.000 2.132 701 M HA -0.101 4.378 4.480 -0.003 0.000 0.263 701 M C 2.285 178.651 176.300 0.111 0.000 1.065 701 M CA 1.191 56.428 55.300 -0.104 0.000 1.122 701 M CB -0.159 32.362 32.600 -0.131 0.000 1.365 701 M HN 0.130 nan 8.290 nan 0.000 0.411 702 R N 0.393 120.935 120.500 0.071 0.000 2.096 702 R HA -0.155 4.183 4.340 -0.003 0.000 0.235 702 R C 2.308 178.635 176.300 0.045 0.000 1.127 702 R CA 1.528 57.678 56.100 0.083 0.000 0.968 702 R CB -0.185 30.153 30.300 0.063 0.000 0.861 702 R HN 0.269 nan 8.270 nan 0.000 0.440 703 R N 0.381 120.895 120.500 0.025 0.000 2.081 703 R HA -0.158 4.180 4.340 -0.003 0.000 0.235 703 R C 2.095 178.412 176.300 0.028 0.000 1.131 703 R CA 1.957 58.062 56.100 0.008 0.000 0.960 703 R CB -0.086 30.221 30.300 0.011 0.000 0.856 703 R HN 0.400 nan 8.270 nan 0.000 0.436 704 Q N -0.571 119.271 119.800 0.069 0.000 2.172 704 Q HA -0.058 4.280 4.340 -0.003 0.000 0.200 704 Q C 2.076 178.122 176.000 0.077 0.000 0.964 704 Q CA 1.250 57.121 55.803 0.114 0.000 0.855 704 Q CB 0.040 28.874 28.738 0.159 0.000 0.918 704 Q HN 0.438 nan 8.270 nan 0.000 0.444 705 A N 1.590 124.460 122.820 0.083 0.000 1.969 705 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 705 A C 2.018 179.589 177.584 -0.022 0.000 1.169 705 A CA 1.393 53.430 52.037 0.001 0.000 0.635 705 A CB -0.317 18.709 19.000 0.043 0.000 0.810 705 A HN 0.193 nan 8.150 nan 0.000 0.445 706 K N -0.158 120.186 120.400 -0.095 0.000 2.057 706 K HA -0.058 4.260 4.320 -0.003 0.000 0.206 706 K C 2.099 178.641 176.600 -0.098 0.000 1.050 706 K CA 1.163 57.237 56.287 -0.356 0.000 0.935 706 K CB -0.313 31.852 32.500 -0.560 0.000 0.715 706 K HN 0.346 nan 8.250 nan 0.000 0.439 707 A N 0.608 123.444 122.820 0.026 0.000 1.933 707 A HA -0.088 4.230 4.320 -0.003 0.000 0.218 707 A C 2.187 179.804 177.584 0.054 0.000 1.175 707 A CA 1.469 53.572 52.037 0.111 0.000 0.628 707 A CB -0.512 18.546 19.000 0.096 0.000 0.814 707 A HN 0.174 nan 8.150 nan 0.000 0.444 708 V N 0.945 120.853 119.914 -0.010 0.000 2.343 708 V HA -0.244 3.874 4.120 -0.003 0.000 0.247 708 V C 2.273 178.225 176.094 -0.237 0.000 1.051 708 V CA 2.065 64.303 62.300 -0.105 0.000 1.036 708 V CB -0.921 30.827 31.823 -0.126 0.000 0.654 708 V HN 0.544 nan 8.190 nan 0.000 0.451 709 N N -0.250 118.327 118.700 -0.205 0.000 2.166 709 N HA -0.125 4.614 4.740 -0.003 0.000 0.186 709 N C 1.673 176.988 175.510 -0.325 0.000 1.019 709 N CA 1.392 54.278 53.050 -0.274 0.000 0.856 709 N CB -0.394 38.007 38.487 -0.143 0.000 0.993 709 N HN 0.419 nan 8.380 nan 0.000 0.426 710 F N 1.040 120.830 119.950 -0.267 0.000 2.146 710 F HA 0.007 4.532 4.527 -0.003 0.000 0.298 710 F C 2.517 177.980 175.800 -0.562 0.000 1.096 710 F CA 1.149 58.854 58.000 -0.493 0.000 1.275 710 F CB -0.916 37.816 39.000 -0.448 0.000 1.008 710 F HN 0.061 nan 8.300 nan 0.000 0.480 711 G N 0.219 108.963 108.800 -0.093 0.000 2.422 711 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.218 711 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.218 711 G C 1.745 176.614 174.900 -0.051 0.000 1.146 711 G CA 0.756 45.846 45.100 -0.017 0.000 0.769 711 G HN 0.202 nan 8.290 nan 0.000 0.547 712 I N 0.879 121.329 120.570 -0.200 0.000 2.226 712 I HA -0.107 4.061 4.170 -0.003 0.000 0.245 712 I C 2.891 178.986 176.117 -0.038 0.000 1.100 712 I CA 0.823 62.004 61.300 -0.199 0.000 1.374 712 I CB -0.929 36.785 38.000 -0.478 0.000 1.057 712 I HN 0.044 nan 8.210 nan 0.000 0.413 713 V N -0.184 119.683 119.914 -0.079 0.000 2.453 713 V HA -0.253 3.865 4.120 -0.003 0.000 0.247 713 V C 2.258 178.475 176.094 0.204 0.000 1.048 713 V CA 1.408 63.720 62.300 0.020 0.000 1.049 713 V CB -0.736 31.051 31.823 -0.059 0.000 0.672 713 V HN 0.356 nan 8.190 nan 0.000 0.457 714 Y N 0.409 120.775 120.300 0.110 0.000 2.457 714 Y HA 0.300 4.848 4.550 -0.003 0.000 0.292 714 Y C 1.481 177.451 175.900 0.117 0.000 1.125 714 Y CA 0.184 58.355 58.100 0.119 0.000 1.254 714 Y CB 0.322 38.857 38.460 0.124 0.000 1.012 714 Y HN 0.432 nan 8.280 nan 0.000 0.555 715 G N 1.571 110.530 108.800 0.264 0.000 2.768 715 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.666 715 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.666 715 G C -0.925 174.091 174.900 0.193 0.000 1.162 715 G CA -0.956 44.266 45.100 0.204 0.000 1.226 715 G HN 0.115 nan 8.290 nan 0.000 0.535 716 I N 1.557 122.226 120.570 0.165 0.000 2.775 716 I HA 0.509 4.678 4.170 -0.003 0.000 0.290 716 I C 0.649 176.864 176.117 0.163 0.000 1.203 716 I CA 1.079 62.461 61.300 0.137 0.000 1.433 716 I CB 1.345 39.405 38.000 0.100 0.000 1.354 716 I HN 0.802 nan 8.210 nan 0.000 0.579 717 S N 4.573 120.362 115.700 0.149 0.000 2.619 717 S HA 0.374 4.842 4.470 -0.003 0.000 0.280 717 S C 0.361 175.054 174.600 0.156 0.000 1.150 717 S CA -0.393 57.910 58.200 0.173 0.000 0.978 717 S CB 0.881 64.194 63.200 0.188 0.000 1.041 717 S HN 0.710 nan 8.310 nan 0.000 0.485 718 D N 3.484 123.988 120.400 0.172 0.000 2.144 718 D HA -0.181 4.458 4.640 -0.003 0.000 0.199 718 D C 1.392 177.776 176.300 0.140 0.000 0.984 718 D CA 1.386 55.468 54.000 0.136 0.000 0.834 718 D CB -0.430 40.448 40.800 0.131 0.000 0.955 718 D HN 0.634 nan 8.370 nan 0.000 0.465 719 Y N 1.476 121.821 120.300 0.074 0.000 2.200 719 Y HA 0.069 4.617 4.550 -0.003 0.000 0.290 719 Y C 2.556 178.487 175.900 0.052 0.000 1.137 719 Y CA 1.952 60.087 58.100 0.058 0.000 1.163 719 Y CB -0.527 37.976 38.460 0.072 0.000 0.988 719 Y HN 0.025 nan 8.280 nan 0.000 0.518 720 G N 0.264 109.071 108.800 0.010 0.000 2.402 720 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.216 720 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.216 720 G C 1.559 176.418 174.900 -0.069 0.000 1.162 720 G CA 0.993 46.050 45.100 -0.071 0.000 0.777 720 G HN 0.441 nan 8.290 nan 0.000 0.539 721 L N 1.318 122.540 121.223 -0.001 0.000 2.056 721 L HA 0.236 4.575 4.340 -0.003 0.000 0.207 721 L C 3.039 179.898 176.870 -0.019 0.000 1.078 721 L CA 2.000 56.852 54.840 0.021 0.000 0.749 721 L CB -0.703 41.392 42.059 0.060 0.000 0.901 721 L HN 0.221 nan 8.230 nan 0.000 0.433 722 A N -0.895 121.888 122.820 -0.063 0.000 1.908 722 A HA -0.296 4.022 4.320 -0.003 0.000 0.218 722 A C 2.279 179.788 177.584 -0.124 0.000 1.181 722 A CA 1.874 53.859 52.037 -0.086 0.000 0.627 722 A CB -0.740 18.212 19.000 -0.080 0.000 0.818 722 A HN 0.583 nan 8.150 nan 0.000 0.445 723 Q N 0.458 120.117 119.800 -0.235 0.000 2.084 723 Q HA -0.176 4.162 4.340 -0.003 0.000 0.202 723 Q C 2.018 177.952 176.000 -0.109 0.000 0.978 723 Q CA 2.102 57.768 55.803 -0.228 0.000 0.844 723 Q CB -0.433 28.079 28.738 -0.378 0.000 0.898 723 Q HN 0.743 nan 8.270 nan 0.000 0.426 724 N N -0.436 118.218 118.700 -0.078 0.000 2.120 724 N HA -0.128 4.610 4.740 -0.003 0.000 0.188 724 N C 1.244 176.753 175.510 -0.002 0.000 1.024 724 N CA 1.217 54.250 53.050 -0.028 0.000 0.852 724 N CB 0.002 38.487 38.487 -0.002 0.000 1.003 724 N HN 0.374 nan 8.380 nan 0.000 0.424 725 L N 0.446 121.677 121.223 0.013 0.000 2.592 725 L HA 0.139 4.478 4.340 -0.003 0.000 0.227 725 L C -0.115 176.769 176.870 0.024 0.000 1.127 725 L CA -0.039 54.828 54.840 0.045 0.000 0.884 725 L CB -0.189 41.935 42.059 0.108 0.000 1.065 725 L HN 0.094 nan 8.230 nan 0.000 0.457 726 N N 1.743 120.439 118.700 -0.006 0.000 2.727 726 N HA -0.180 4.559 4.740 -0.003 0.000 0.251 726 N C -0.449 175.057 175.510 -0.007 0.000 1.040 726 N CA 1.231 54.276 53.050 -0.008 0.000 0.712 726 N CB -1.354 37.137 38.487 0.006 0.000 0.912 726 N HN 0.534 nan 8.380 nan 0.000 0.545 727 I N -3.972 116.583 120.570 -0.025 0.000 3.322 727 I HA 0.625 4.793 4.170 -0.003 0.000 0.313 727 I C 0.736 176.823 176.117 -0.050 0.000 1.129 727 I CA -1.102 60.174 61.300 -0.041 0.000 0.963 727 I CB 1.865 39.820 38.000 -0.074 0.000 1.273 727 I HN 0.043 nan 8.210 nan 0.000 0.473 728 S N 0.952 116.617 115.700 -0.057 0.000 2.614 728 S HA 0.300 4.769 4.470 -0.003 0.000 0.265 728 S C 0.939 175.514 174.600 -0.041 0.000 1.303 728 S CA -0.404 57.776 58.200 -0.035 0.000 1.000 728 S CB 1.537 64.720 63.200 -0.029 0.000 0.935 728 S HN 0.897 nan 8.310 nan 0.000 0.551 729 R N 1.659 122.162 120.500 0.005 0.000 2.096 729 R HA -0.143 4.195 4.340 -0.003 0.000 0.235 729 R C 2.215 178.514 176.300 -0.002 0.000 1.127 729 R CA 1.851 57.969 56.100 0.030 0.000 0.968 729 R CB -0.417 29.936 30.300 0.089 0.000 0.861 729 R HN 0.904 nan 8.270 nan 0.000 0.440 730 K N 0.090 120.482 120.400 -0.013 0.000 2.057 730 K HA -0.170 4.148 4.320 -0.003 0.000 0.207 730 K C 1.682 178.239 176.600 -0.072 0.000 1.049 730 K CA 1.810 58.084 56.287 -0.022 0.000 0.931 730 K CB -0.261 32.230 32.500 -0.014 0.000 0.714 730 K HN 0.278 nan 8.250 nan 0.000 0.440 731 E N 0.955 121.075 120.200 -0.134 0.000 2.077 731 E HA -0.141 4.208 4.350 -0.003 0.000 0.193 731 E C 2.180 178.488 176.600 -0.486 0.000 0.989 731 E CA 1.135 57.362 56.400 -0.289 0.000 0.800 731 E CB -0.158 29.361 29.700 -0.302 0.000 0.746 731 E HN 0.516 nan 8.360 nan 0.000 0.452 732 A N 1.303 123.933 122.820 -0.317 0.000 1.930 732 A HA -0.086 4.233 4.320 -0.003 0.000 0.217 732 A C 2.370 179.916 177.584 -0.063 0.000 1.175 732 A CA 1.533 53.435 52.037 -0.226 0.000 0.627 732 A CB -0.592 18.365 19.000 -0.071 0.000 0.815 732 A HN 0.294 nan 8.150 nan 0.000 0.443 733 A N 0.014 122.821 122.820 -0.022 0.000 1.933 733 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 733 A C 1.888 179.520 177.584 0.080 0.000 1.175 733 A CA 1.666 53.736 52.037 0.056 0.000 0.628 733 A CB -0.499 18.536 19.000 0.059 0.000 0.814 733 A HN 0.666 nan 8.150 nan 0.000 0.444 734 E N -0.804 119.416 120.200 0.033 0.000 2.072 734 E HA -0.122 4.227 4.350 -0.003 0.000 0.191 734 E C 1.768 178.522 176.600 0.257 0.000 0.985 734 E CA 1.049 57.514 56.400 0.109 0.000 0.801 734 E CB -0.340 29.401 29.700 0.069 0.000 0.750 734 E HN 0.798 nan 8.360 nan 0.000 0.452 735 F N 0.877 120.870 119.950 0.072 0.000 2.134 735 F HA -0.189 4.337 4.527 -0.003 0.000 0.299 735 F C 2.379 178.180 175.800 0.002 0.000 1.097 735 F CA 0.329 58.354 58.000 0.041 0.000 1.264 735 F CB -0.153 38.879 39.000 0.053 0.000 1.001 735 F HN -0.006 nan 8.300 nan 0.000 0.479 736 I N 0.216 120.906 120.570 0.200 0.000 2.226 736 I HA -0.294 3.875 4.170 -0.003 0.000 0.245 736 I C 2.421 178.584 176.117 0.078 0.000 1.100 736 I CA 1.435 62.755 61.300 0.033 0.000 1.374 736 I CB -0.476 37.563 38.000 0.065 0.000 1.057 736 I HN 0.176 nan 8.210 nan 0.000 0.413 737 E N 0.877 121.189 120.200 0.187 0.000 2.077 737 E HA -0.228 4.120 4.350 -0.003 0.000 0.193 737 E C 2.358 179.069 176.600 0.185 0.000 0.989 737 E CA 0.958 57.496 56.400 0.231 0.000 0.800 737 E CB 0.159 29.967 29.700 0.181 0.000 0.746 737 E HN 0.233 nan 8.360 nan 0.000 0.452 738 R N -0.249 120.335 120.500 0.141 0.000 2.092 738 R HA -0.152 4.186 4.340 -0.003 0.000 0.231 738 R C 2.149 178.471 176.300 0.037 0.000 1.119 738 R CA 1.220 57.363 56.100 0.072 0.000 0.970 738 R CB -1.115 29.209 30.300 0.040 0.000 0.864 738 R HN 0.404 nan 8.270 nan 0.000 0.440 739 Y N 0.445 120.704 120.300 -0.068 0.000 2.145 739 Y HA -0.228 4.320 4.550 -0.003 0.000 0.286 739 Y C 1.871 177.815 175.900 0.073 0.000 1.145 739 Y CA 1.591 59.657 58.100 -0.057 0.000 1.148 739 Y CB -0.355 37.941 38.460 -0.275 0.000 0.981 739 Y HN -0.128 nan 8.280 nan 0.000 0.507 740 F N 0.832 120.963 119.950 0.301 0.000 2.365 740 F HA -0.111 4.414 4.527 -0.003 0.000 0.300 740 F C 2.219 178.049 175.800 0.051 0.000 1.090 740 F CA 1.342 59.465 58.000 0.205 0.000 1.408 740 F CB -0.699 38.428 39.000 0.212 0.000 1.060 740 F HN 0.202 nan 8.300 nan 0.000 0.534 741 E N -0.673 119.624 120.200 0.162 0.000 2.107 741 E HA -0.111 4.238 4.350 -0.003 0.000 0.191 741 E C 2.195 178.734 176.600 -0.101 0.000 0.982 741 E CA 1.281 57.705 56.400 0.040 0.000 0.809 741 E CB -0.116 29.597 29.700 0.022 0.000 0.756 741 E HN 0.216 nan 8.360 nan 0.000 0.459 742 S N -0.089 115.466 115.700 -0.242 0.000 2.446 742 S HA 0.049 4.517 4.470 -0.003 0.000 0.225 742 S C 0.322 174.383 174.600 -0.898 0.000 1.016 742 S CA 0.480 58.326 58.200 -0.589 0.000 0.943 742 S CB 0.195 62.931 63.200 -0.773 0.000 0.786 742 S HN 0.113 nan 8.310 nan 0.000 0.508 743 F N 1.625 121.418 119.950 -0.261 0.000 2.523 743 F HA 0.349 4.875 4.527 -0.003 0.000 0.322 743 F C -1.904 173.918 175.800 0.037 0.000 1.361 743 F CA -2.120 55.773 58.000 -0.178 0.000 1.151 743 F CB 1.191 39.960 39.000 -0.386 0.000 1.391 743 F HN -0.020 nan 8.300 nan 0.000 0.566 744 P HA -0.136 nan 4.420 nan 0.000 0.219 744 P C 1.676 179.057 177.300 0.136 0.000 1.146 744 P CA 1.381 64.554 63.100 0.123 0.000 0.808 744 P CB 0.332 32.058 31.700 0.044 0.000 0.779 745 G N 0.349 109.238 108.800 0.148 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 1.710 176.736 174.900 0.210 0.000 1.162 745 G CA 0.496 45.682 45.100 0.143 0.000 0.777 745 G HN 0.168 nan 8.290 nan 0.000 0.539 746 V N 0.849 120.941 119.914 0.296 0.000 2.358 746 V HA -0.144 3.974 4.120 -0.003 0.000 0.246 746 V C 2.667 178.988 176.094 0.378 0.000 1.047 746 V CA 2.192 64.726 62.300 0.390 0.000 1.035 746 V CB -0.357 31.772 31.823 0.510 0.000 0.658 746 V HN 0.429 nan 8.190 nan 0.000 0.452 747 K N 0.459 121.037 120.400 0.297 0.000 2.032 747 K HA -0.263 4.055 4.320 -0.003 0.000 0.209 747 K C 2.389 178.912 176.600 -0.128 0.000 1.048 747 K CA 2.059 58.229 56.287 -0.195 0.000 0.927 747 K CB -0.190 32.175 32.500 -0.225 0.000 0.712 747 K HN 0.333 nan 8.250 nan 0.000 0.441 748 R N -0.508 119.995 120.500 0.005 0.000 2.081 748 R HA -0.213 4.125 4.340 -0.003 0.000 0.235 748 R C 2.335 178.649 176.300 0.022 0.000 1.131 748 R CA 1.711 57.812 56.100 0.003 0.000 0.960 748 R CB -0.543 29.780 30.300 0.039 0.000 0.856 748 R HN 0.337 nan 8.270 nan 0.000 0.436 749 Y N 0.618 120.921 120.300 0.004 0.000 2.145 749 Y HA -0.230 4.318 4.550 -0.003 0.000 0.286 749 Y C 2.007 177.909 175.900 0.003 0.000 1.145 749 Y CA 1.879 59.987 58.100 0.014 0.000 1.148 749 Y CB -0.117 38.372 38.460 0.048 0.000 0.981 749 Y HN 0.039 nan 8.280 nan 0.000 0.507 750 M N 0.307 119.848 119.600 -0.098 0.000 2.159 750 M HA -0.207 4.271 4.480 -0.003 0.000 0.263 750 M C 1.963 178.137 176.300 -0.210 0.000 1.063 750 M CA 1.703 56.907 55.300 -0.160 0.000 1.110 750 M CB -1.210 31.392 32.600 0.005 0.000 1.374 750 M HN 0.407 nan 8.290 nan 0.000 0.411 751 E N 0.221 120.309 120.200 -0.186 0.000 2.047 751 E HA -0.147 4.201 4.350 -0.003 0.000 0.191 751 E C 1.822 178.326 176.600 -0.160 0.000 0.987 751 E CA 1.211 57.519 56.400 -0.153 0.000 0.799 751 E CB -0.221 29.402 29.700 -0.129 0.000 0.752 751 E HN 0.649 nan 8.360 nan 0.000 0.449 752 N N 0.521 119.112 118.700 -0.182 0.000 2.142 752 N HA -0.144 4.595 4.740 -0.003 0.000 0.186 752 N C 1.933 177.304 175.510 -0.231 0.000 1.023 752 N CA 0.469 53.416 53.050 -0.172 0.000 0.852 752 N CB -0.037 38.375 38.487 -0.125 0.000 0.998 752 N HN 0.034 nan 8.380 nan 0.000 0.424 753 I N 0.884 121.215 120.570 -0.398 0.000 2.394 753 I HA -0.160 4.008 4.170 -0.003 0.000 0.251 753 I C 1.827 177.809 176.117 -0.223 0.000 1.136 753 I CA 0.902 61.978 61.300 -0.374 0.000 1.425 753 I CB -0.050 37.576 38.000 -0.624 0.000 1.079 753 I HN -0.083 nan 8.210 nan 0.000 0.425 754 V N 0.240 120.039 119.914 -0.192 0.000 2.358 754 V HA -0.285 3.833 4.120 -0.003 0.000 0.246 754 V C 2.440 178.469 176.094 -0.107 0.000 1.047 754 V CA 2.068 64.294 62.300 -0.124 0.000 1.035 754 V CB -0.747 31.018 31.823 -0.095 0.000 0.658 754 V HN 0.556 nan 8.190 nan 0.000 0.452 755 Q N -0.025 119.708 119.800 -0.110 0.000 2.124 755 Q HA -0.275 4.063 4.340 -0.003 0.000 0.202 755 Q C 2.304 178.243 176.000 -0.100 0.000 0.977 755 Q CA 2.123 57.872 55.803 -0.089 0.000 0.850 755 Q CB -0.093 28.596 28.738 -0.081 0.000 0.901 755 Q HN 0.770 nan 8.270 nan 0.000 0.429 756 E N -0.398 119.727 120.200 -0.125 0.000 2.077 756 E HA -0.196 4.152 4.350 -0.003 0.000 0.193 756 E C 1.824 178.316 176.600 -0.180 0.000 0.989 756 E CA 0.978 57.290 56.400 -0.147 0.000 0.800 756 E CB -0.143 29.466 29.700 -0.152 0.000 0.746 756 E HN 0.462 nan 8.360 nan 0.000 0.452 757 A N 1.483 124.207 122.820 -0.159 0.000 1.933 757 A HA -0.228 4.091 4.320 -0.003 0.000 0.218 757 A C 2.103 179.622 177.584 -0.108 0.000 1.175 757 A CA 1.793 53.741 52.037 -0.148 0.000 0.628 757 A CB -0.467 18.472 19.000 -0.102 0.000 0.814 757 A HN 0.218 nan 8.150 nan 0.000 0.444 758 K N -0.831 119.518 120.400 -0.085 0.000 2.062 758 K HA -0.168 4.150 4.320 -0.003 0.000 0.205 758 K C 2.344 178.911 176.600 -0.055 0.000 1.051 758 K CA 1.362 57.617 56.287 -0.054 0.000 0.941 758 K CB -0.193 32.279 32.500 -0.045 0.000 0.719 758 K HN 0.527 nan 8.250 nan 0.000 0.440 759 Q N 1.122 120.875 119.800 -0.077 0.000 2.016 759 Q HA -0.164 4.175 4.340 -0.003 0.000 0.200 759 Q C 1.535 177.486 176.000 -0.081 0.000 0.978 759 Q CA 1.736 57.497 55.803 -0.070 0.000 0.833 759 Q CB 0.125 28.817 28.738 -0.077 0.000 0.895 759 Q HN 0.287 nan 8.270 nan 0.000 0.427 760 K N -1.551 118.748 120.400 -0.168 0.000 2.211 760 K HA 0.062 4.380 4.320 -0.003 0.000 0.201 760 K C 1.153 177.682 176.600 -0.118 0.000 1.052 760 K CA 0.683 56.825 56.287 -0.241 0.000 0.973 760 K CB 0.355 32.473 32.500 -0.636 0.000 0.766 760 K HN 0.467 nan 8.250 nan 0.000 0.466 761 G N 0.825 109.571 108.800 -0.090 0.000 2.176 761 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.232 761 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.232 761 G C -0.185 174.845 174.900 0.215 0.000 0.986 761 G CA 0.440 45.615 45.100 0.124 0.000 0.643 761 G HN 0.384 nan 8.290 nan 0.000 0.522 762 Y N -2.060 118.218 120.300 -0.037 0.000 2.689 762 Y HA 0.735 5.284 4.550 -0.002 0.000 0.333 762 Y C -0.341 175.476 175.900 -0.138 0.000 1.208 762 Y CA -1.240 56.755 58.100 -0.175 0.000 1.055 762 Y CB 0.856 39.000 38.460 -0.527 0.000 1.304 762 Y HN 0.974 nan 8.280 nan 0.000 0.455 763 V N -0.837 119.092 119.914 0.025 0.000 3.046 763 V HA 1.003 5.121 4.120 -0.003 0.000 0.316 763 V C -0.409 175.752 176.094 0.112 0.000 1.104 763 V CA -0.223 62.077 62.300 -0.001 0.000 1.006 763 V CB 1.301 33.114 31.823 -0.017 0.000 1.058 763 V HN 1.370 nan 8.190 nan 0.000 0.440 764 T N -0.851 113.761 114.554 0.095 0.000 2.887 764 T HA 0.823 5.171 4.350 -0.003 0.000 0.292 764 T C -0.032 174.700 174.700 0.052 0.000 1.087 764 T CA -0.003 62.155 62.100 0.096 0.000 1.009 764 T CB 1.732 70.699 68.868 0.165 0.000 1.203 764 T HN 1.469 nan 8.240 nan 0.000 0.518 765 T N -0.866 113.696 114.554 0.014 0.000 2.922 765 T HA 0.521 4.869 4.350 -0.003 0.000 0.281 765 T C 1.561 176.206 174.700 -0.092 0.000 1.005 765 T CA -1.143 60.944 62.100 -0.022 0.000 0.982 765 T CB 0.560 69.408 68.868 -0.034 0.000 1.158 765 T HN 0.524 nan 8.240 nan 0.000 0.566 766 L N -0.267 120.892 121.223 -0.107 0.000 2.081 766 L HA -0.027 4.311 4.340 -0.003 0.000 0.212 766 L C 2.010 178.675 176.870 -0.342 0.000 1.080 766 L CA 1.400 56.138 54.840 -0.170 0.000 0.754 766 L CB -0.543 41.436 42.059 -0.134 0.000 0.893 766 L HN 0.583 nan 8.230 nan 0.000 0.433 767 L N -0.817 120.242 121.223 -0.274 0.000 2.685 767 L HA 0.125 4.463 4.340 -0.003 0.000 0.233 767 L C 0.156 176.889 176.870 -0.229 0.000 1.173 767 L CA -0.157 54.513 54.840 -0.283 0.000 0.961 767 L CB -0.302 41.698 42.059 -0.099 0.000 1.217 767 L HN 0.367 nan 8.230 nan 0.000 0.478 768 H N -1.374 117.697 119.070 0.002 0.000 3.049 768 H HA -0.152 4.402 4.556 -0.003 0.000 0.250 768 H C 0.875 176.184 175.328 -0.033 0.000 1.219 768 H CA 0.380 56.426 56.048 -0.004 0.000 1.117 768 H CB -1.198 28.563 29.762 -0.002 0.000 1.251 768 H HN 0.435 nan 8.280 nan 0.000 0.338 769 R N 1.637 122.146 120.500 0.016 0.000 2.641 769 R HA 0.364 4.703 4.340 -0.003 0.000 0.269 769 R C 0.735 177.000 176.300 -0.058 0.000 1.074 769 R CA -0.120 55.957 56.100 -0.037 0.000 1.133 769 R CB 0.789 31.059 30.300 -0.050 0.000 1.029 769 R HN 0.467 nan 8.270 nan 0.000 0.488 770 R N 1.858 122.277 120.500 -0.136 0.000 2.837 770 R HA 0.507 4.846 4.340 -0.003 0.000 0.271 770 R C -1.315 174.851 176.300 -0.225 0.000 0.993 770 R CA -1.104 54.883 56.100 -0.188 0.000 0.931 770 R CB 1.673 31.737 30.300 -0.393 0.000 1.206 770 R HN 0.544 nan 8.270 nan 0.000 0.474 771 R N 2.229 122.606 120.500 -0.204 0.000 2.515 771 R HA 0.264 4.602 4.340 -0.003 0.000 0.291 771 R C -1.519 174.696 176.300 -0.142 0.000 1.046 771 R CA -0.634 55.381 56.100 -0.141 0.000 0.914 771 R CB 1.237 31.500 30.300 -0.062 0.000 1.191 771 R HN 0.693 nan 8.270 nan 0.000 0.435 772 Y N 4.022 124.345 120.300 0.039 0.000 2.346 772 Y HA 0.242 4.791 4.550 -0.002 0.000 0.330 772 Y C 0.508 176.424 175.900 0.027 0.000 1.178 772 Y CA -0.165 57.980 58.100 0.074 0.000 1.331 772 Y CB 1.064 39.548 38.460 0.040 0.000 1.253 772 Y HN 0.397 nan 8.280 nan 0.000 0.529 773 L N 5.994 127.318 121.223 0.167 0.000 2.594 773 L HA 0.241 4.579 4.340 -0.003 0.000 0.245 773 L C -1.735 175.170 176.870 0.058 0.000 1.460 773 L CA -1.352 53.524 54.840 0.060 0.000 0.865 773 L CB 1.024 43.083 42.059 0.000 0.000 1.131 773 L HN 0.515 nan 8.230 nan 0.000 0.506 774 P HA -0.172 nan 4.420 nan 0.000 0.219 774 P C 0.469 177.782 177.300 0.022 0.000 1.146 774 P CA 1.172 64.300 63.100 0.047 0.000 0.808 774 P CB 0.427 32.150 31.700 0.038 0.000 0.779 775 D N -0.586 119.819 120.400 0.008 0.000 2.371 775 D HA -0.047 4.591 4.640 -0.003 0.000 0.221 775 D C 1.694 177.990 176.300 -0.007 0.000 0.986 775 D CA 0.207 54.208 54.000 0.001 0.000 0.899 775 D CB -0.723 40.074 40.800 -0.005 0.000 0.902 775 D HN 0.163 nan 8.370 nan 0.000 0.530 776 I N 0.706 121.269 120.570 -0.011 0.000 2.700 776 I HA -0.180 3.988 4.170 -0.003 0.000 0.261 776 I C 1.707 177.817 176.117 -0.013 0.000 1.219 776 I CA 1.208 62.496 61.300 -0.020 0.000 1.463 776 I CB -0.084 37.902 38.000 -0.024 0.000 1.092 776 I HN -0.032 nan 8.210 nan 0.000 0.452 777 T N -3.337 111.216 114.554 -0.001 0.000 3.092 777 T HA 0.217 4.565 4.350 -0.003 0.000 0.258 777 T C 0.890 175.596 174.700 0.010 0.000 1.031 777 T CA 0.068 62.170 62.100 0.004 0.000 0.925 777 T CB -0.475 68.398 68.868 0.007 0.000 1.036 777 T HN 0.199 nan 8.240 nan 0.000 0.544 778 S N 0.904 116.610 115.700 0.010 0.000 2.568 778 S HA 0.262 4.730 4.470 -0.003 0.000 0.282 778 S C 0.938 175.554 174.600 0.027 0.000 1.338 778 S CA -0.536 57.675 58.200 0.018 0.000 1.045 778 S CB 0.595 63.807 63.200 0.019 0.000 0.873 778 S HN 0.368 nan 8.310 nan 0.000 0.516 779 R N 2.262 122.783 120.500 0.035 0.000 2.356 779 R HA 0.284 4.622 4.340 -0.003 0.000 0.234 779 R C 0.164 176.505 176.300 0.068 0.000 0.929 779 R CA -0.024 56.105 56.100 0.048 0.000 1.084 779 R CB -0.174 30.150 30.300 0.040 0.000 1.105 779 R HN 0.527 nan 8.270 nan 0.000 0.515 780 N N 0.354 119.093 118.700 0.065 0.000 2.437 780 N HA -0.029 4.709 4.740 -0.003 0.000 0.259 780 N C 0.299 175.874 175.510 0.108 0.000 0.983 780 N CA -0.139 52.963 53.050 0.088 0.000 0.937 780 N CB 0.558 39.083 38.487 0.065 0.000 1.122 780 N HN 0.000 nan 8.380 nan 0.000 0.499 781 F N 5.304 125.264 119.950 0.017 0.000 2.091 781 F HA -0.236 4.289 4.527 -0.003 0.000 0.299 781 F C 1.643 177.460 175.800 0.029 0.000 1.103 781 F CA 1.677 59.689 58.000 0.019 0.000 1.228 781 F CB 0.096 39.099 39.000 0.005 0.000 0.984 781 F HN 0.525 nan 8.300 nan 0.000 0.477 782 N N 0.303 119.053 118.700 0.084 0.000 2.142 782 N HA -0.146 4.593 4.740 -0.003 0.000 0.186 782 N C 2.054 177.547 175.510 -0.029 0.000 1.023 782 N CA 1.670 54.713 53.050 -0.012 0.000 0.852 782 N CB -0.746 37.779 38.487 0.063 0.000 0.998 782 N HN 0.258 nan 8.380 nan 0.000 0.424 783 V N 1.474 121.401 119.914 0.021 0.000 2.307 783 V HA -0.172 3.946 4.120 -0.003 0.000 0.245 783 V C 2.574 178.686 176.094 0.030 0.000 1.045 783 V CA 1.472 63.810 62.300 0.064 0.000 1.024 783 V CB -0.422 31.435 31.823 0.057 0.000 0.651 783 V HN 0.282 nan 8.190 nan 0.000 0.449 784 R N -0.037 120.437 120.500 -0.044 0.000 2.081 784 R HA -0.145 4.193 4.340 -0.003 0.000 0.235 784 R C 2.466 178.696 176.300 -0.117 0.000 1.131 784 R CA 1.845 57.901 56.100 -0.074 0.000 0.960 784 R CB -0.284 29.965 30.300 -0.085 0.000 0.856 784 R HN 0.497 nan 8.270 nan 0.000 0.436 785 S N 0.319 115.867 115.700 -0.254 0.000 2.382 785 S HA -0.153 4.316 4.470 -0.003 0.000 0.228 785 S C 1.456 176.067 174.600 0.018 0.000 1.027 785 S CA 1.300 59.352 58.200 -0.247 0.000 0.991 785 S CB -0.365 62.522 63.200 -0.523 0.000 0.823 785 S HN 0.409 nan 8.310 nan 0.000 0.469 786 F N 1.996 121.876 119.950 -0.117 0.000 2.134 786 F HA -0.190 4.335 4.527 -0.003 0.000 0.299 786 F C 2.477 178.257 175.800 -0.034 0.000 1.097 786 F CA 0.730 58.700 58.000 -0.050 0.000 1.264 786 F CB -0.243 38.738 39.000 -0.031 0.000 1.001 786 F HN 0.258 nan 8.300 nan 0.000 0.479 787 A N 0.241 123.059 122.820 -0.003 0.000 1.933 787 A HA -0.226 4.092 4.320 -0.003 0.000 0.218 787 A C 1.913 179.462 177.584 -0.059 0.000 1.175 787 A CA 1.869 53.841 52.037 -0.108 0.000 0.628 787 A CB -0.791 18.167 19.000 -0.070 0.000 0.814 787 A HN 0.545 nan 8.150 nan 0.000 0.444 788 E N -0.535 119.651 120.200 -0.024 0.000 2.110 788 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 788 E C 2.312 178.923 176.600 0.019 0.000 0.988 788 E CA 1.011 57.400 56.400 -0.018 0.000 0.804 788 E CB -0.158 29.525 29.700 -0.027 0.000 0.745 788 E HN 0.532 nan 8.360 nan 0.000 0.458 789 R N 0.099 120.642 120.500 0.071 0.000 2.092 789 R HA -0.049 4.289 4.340 -0.003 0.000 0.231 789 R C 2.325 178.676 176.300 0.084 0.000 1.119 789 R CA 1.173 57.346 56.100 0.122 0.000 0.970 789 R CB -0.171 30.258 30.300 0.216 0.000 0.864 789 R HN 0.226 nan 8.270 nan 0.000 0.440 790 M N -0.105 119.498 119.600 0.004 0.000 2.175 790 M HA -0.082 4.396 4.480 -0.003 0.000 0.264 790 M C 2.472 178.763 176.300 -0.015 0.000 1.063 790 M CA 1.517 56.788 55.300 -0.048 0.000 1.119 790 M CB -0.220 32.272 32.600 -0.179 0.000 1.377 790 M HN 0.205 nan 8.290 nan 0.000 0.415 791 A N 0.301 123.108 122.820 -0.022 0.000 1.933 791 A HA -0.140 4.178 4.320 -0.003 0.000 0.218 791 A C 2.113 179.700 177.584 0.004 0.000 1.175 791 A CA 1.493 53.514 52.037 -0.027 0.000 0.628 791 A CB -0.513 18.453 19.000 -0.057 0.000 0.814 791 A HN 0.458 nan 8.150 nan 0.000 0.444 792 M N -0.898 118.723 119.600 0.035 0.000 2.193 792 M HA -0.077 4.401 4.480 -0.003 0.000 0.265 792 M C 2.224 178.622 176.300 0.165 0.000 1.071 792 M CA 1.496 56.856 55.300 0.100 0.000 1.140 792 M CB -0.401 32.268 32.600 0.116 0.000 1.369 792 M HN 0.616 nan 8.290 nan 0.000 0.423 793 N N -0.197 118.585 118.700 0.137 0.000 2.207 793 N HA -0.103 4.635 4.740 -0.003 0.000 0.182 793 N C 1.370 176.946 175.510 0.110 0.000 1.020 793 N CA 1.521 54.660 53.050 0.148 0.000 0.858 793 N CB 0.101 38.688 38.487 0.166 0.000 0.991 793 N HN 0.199 nan 8.380 nan 0.000 0.427 794 T N 1.662 116.259 114.554 0.072 0.000 2.720 794 T HA -0.058 4.290 4.350 -0.003 0.000 0.268 794 T C -0.987 173.746 174.700 0.055 0.000 1.037 794 T CA 1.265 63.394 62.100 0.048 0.000 1.144 794 T CB -1.022 67.856 68.868 0.016 0.000 0.864 794 T HN 0.387 nan 8.240 nan 0.000 0.444 795 P HA 0.069 nan 4.420 nan 0.000 0.220 795 P C 1.268 178.602 177.300 0.055 0.000 1.148 795 P CA 0.795 63.945 63.100 0.084 0.000 0.803 795 P CB -0.113 31.687 31.700 0.168 0.000 0.782 796 I N -1.033 119.579 120.570 0.070 0.000 2.206 796 I HA -0.200 3.968 4.170 -0.003 0.000 0.239 796 I C 2.675 178.805 176.117 0.022 0.000 1.078 796 I CA 1.275 62.594 61.300 0.033 0.000 1.367 796 I CB -0.723 37.312 38.000 0.058 0.000 1.078 796 I HN -0.081 nan 8.210 nan 0.000 0.413 797 Q N 1.093 120.924 119.800 0.052 0.000 2.084 797 Q HA -0.172 4.166 4.340 -0.003 0.000 0.202 797 Q C 2.179 178.194 176.000 0.024 0.000 0.978 797 Q CA 1.957 57.788 55.803 0.046 0.000 0.844 797 Q CB -0.251 28.525 28.738 0.065 0.000 0.898 797 Q HN 0.575 nan 8.270 nan 0.000 0.426 798 G N -0.483 108.330 108.800 0.022 0.000 2.402 798 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.216 798 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.216 798 G C 1.463 176.356 174.900 -0.011 0.000 1.162 798 G CA 0.829 45.936 45.100 0.011 0.000 0.777 798 G HN 0.331 nan 8.290 nan 0.000 0.539 799 S N 0.933 116.616 115.700 -0.027 0.000 2.383 799 S HA 0.061 4.529 4.470 -0.003 0.000 0.227 799 S C 2.742 177.288 174.600 -0.090 0.000 1.026 799 S CA 1.002 59.164 58.200 -0.063 0.000 0.981 799 S CB -0.245 62.913 63.200 -0.070 0.000 0.818 799 S HN 0.559 nan 8.310 nan 0.000 0.472 800 A N 1.483 124.252 122.820 -0.084 0.000 1.933 800 A HA 0.142 4.460 4.320 -0.003 0.000 0.218 800 A C 2.304 179.844 177.584 -0.073 0.000 1.175 800 A CA 1.583 53.546 52.037 -0.123 0.000 0.628 800 A CB -0.896 18.050 19.000 -0.090 0.000 0.814 800 A HN 0.501 nan 8.150 nan 0.000 0.444 801 A N 0.114 122.926 122.820 -0.014 0.000 1.898 801 A HA -0.142 4.177 4.320 -0.003 0.000 0.216 801 A C 1.763 179.353 177.584 0.010 0.000 1.181 801 A CA 1.754 53.809 52.037 0.029 0.000 0.620 801 A CB -0.531 18.504 19.000 0.059 0.000 0.819 801 A HN 0.440 nan 8.150 nan 0.000 0.442 802 D N 0.283 120.673 120.400 -0.017 0.000 2.104 802 D HA -0.152 4.487 4.640 -0.003 0.000 0.194 802 D C 1.859 178.136 176.300 -0.038 0.000 0.994 802 D CA 1.350 55.334 54.000 -0.026 0.000 0.830 802 D CB -0.408 40.360 40.800 -0.053 0.000 0.959 802 D HN 0.527 nan 8.370 nan 0.000 0.452 803 I N 0.672 121.195 120.570 -0.078 0.000 2.163 803 I HA -0.227 3.942 4.170 -0.003 0.000 0.243 803 I C 2.567 178.676 176.117 -0.013 0.000 1.085 803 I CA 0.771 62.014 61.300 -0.094 0.000 1.347 803 I CB -0.131 37.734 38.000 -0.224 0.000 1.044 803 I HN -0.036 nan 8.210 nan 0.000 0.408 804 I N 0.630 121.209 120.570 0.015 0.000 2.493 804 I HA -0.263 3.905 4.170 -0.003 0.000 0.254 804 I C 2.417 178.581 176.117 0.078 0.000 1.160 804 I CA 1.413 62.800 61.300 0.144 0.000 1.445 804 I CB -0.096 38.028 38.000 0.206 0.000 1.086 804 I HN 0.144 nan 8.210 nan 0.000 0.433 805 K N 0.561 120.983 120.400 0.037 0.000 2.057 805 K HA -0.238 4.080 4.320 -0.003 0.000 0.206 805 K C 2.162 178.769 176.600 0.011 0.000 1.050 805 K CA 1.442 57.738 56.287 0.015 0.000 0.935 805 K CB -0.127 32.381 32.500 0.014 0.000 0.715 805 K HN 0.225 nan 8.250 nan 0.000 0.439 806 K N 0.836 121.243 120.400 0.012 0.000 2.097 806 K HA -0.104 4.214 4.320 -0.003 0.000 0.205 806 K C 2.060 178.670 176.600 0.017 0.000 1.050 806 K CA 1.126 57.418 56.287 0.007 0.000 0.938 806 K CB -0.061 32.438 32.500 -0.002 0.000 0.718 806 K HN 0.113 nan 8.250 nan 0.000 0.442 807 A N 1.135 123.982 122.820 0.045 0.000 1.940 807 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 807 A C 2.094 179.691 177.584 0.022 0.000 1.176 807 A CA 1.741 53.812 52.037 0.055 0.000 0.631 807 A CB -0.468 18.610 19.000 0.129 0.000 0.814 807 A HN 0.352 nan 8.150 nan 0.000 0.446 808 M N -0.822 118.787 119.600 0.015 0.000 2.117 808 M HA -0.082 4.396 4.480 -0.003 0.000 0.262 808 M C 2.054 178.345 176.300 -0.015 0.000 1.065 808 M CA 1.497 56.792 55.300 -0.008 0.000 1.114 808 M CB -0.485 32.100 32.600 -0.025 0.000 1.361 808 M HN 0.395 nan 8.290 nan 0.000 0.408 809 I N 0.125 120.687 120.570 -0.012 0.000 2.202 809 I HA -0.290 3.878 4.170 -0.003 0.000 0.242 809 I C 1.850 177.958 176.117 -0.016 0.000 1.091 809 I CA 1.137 62.428 61.300 -0.015 0.000 1.368 809 I CB -0.563 37.429 38.000 -0.013 0.000 1.058 809 I HN 0.239 nan 8.210 nan 0.000 0.410 810 D N 0.711 121.104 120.400 -0.012 0.000 2.117 810 D HA -0.174 4.464 4.640 -0.003 0.000 0.197 810 D C 2.003 178.288 176.300 -0.026 0.000 0.987 810 D CA 1.099 55.089 54.000 -0.016 0.000 0.829 810 D CB -0.343 40.451 40.800 -0.010 0.000 0.961 810 D HN 0.167 nan 8.370 nan 0.000 0.460 811 L N 1.169 122.376 121.223 -0.026 0.000 2.017 811 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 811 L C 1.549 178.394 176.870 -0.042 0.000 1.073 811 L CA 1.731 56.546 54.840 -0.041 0.000 0.745 811 L CB -0.754 41.281 42.059 -0.039 0.000 0.894 811 L HN -0.137 nan 8.230 nan 0.000 0.432 812 N N -0.082 118.600 118.700 -0.030 0.000 2.223 812 N HA -0.098 4.640 4.740 -0.003 0.000 0.185 812 N C 1.797 177.290 175.510 -0.028 0.000 1.016 812 N CA 1.389 54.424 53.050 -0.025 0.000 0.863 812 N CB -0.395 38.083 38.487 -0.016 0.000 0.983 812 N HN 0.552 nan 8.380 nan 0.000 0.429 813 A N 0.806 123.609 122.820 -0.029 0.000 1.898 813 A HA -0.074 4.245 4.320 -0.003 0.000 0.216 813 A C 2.160 179.721 177.584 -0.037 0.000 1.181 813 A CA 1.029 53.048 52.037 -0.030 0.000 0.620 813 A CB -0.176 18.808 19.000 -0.027 0.000 0.819 813 A HN 0.087 nan 8.150 nan 0.000 0.442 814 R N -0.331 120.142 120.500 -0.044 0.000 2.092 814 R HA 0.025 4.363 4.340 -0.003 0.000 0.231 814 R C 2.051 178.311 176.300 -0.066 0.000 1.119 814 R CA 1.045 57.111 56.100 -0.056 0.000 0.970 814 R CB -0.964 29.297 30.300 -0.065 0.000 0.864 814 R HN 0.586 nan 8.270 nan 0.000 0.440 815 L N 0.710 121.893 121.223 -0.068 0.000 2.083 815 L HA -0.155 4.184 4.340 -0.003 0.000 0.209 815 L C 2.680 179.516 176.870 -0.056 0.000 1.083 815 L CA 1.365 56.160 54.840 -0.075 0.000 0.752 815 L CB -0.393 41.626 42.059 -0.066 0.000 0.899 815 L HN 0.168 nan 8.230 nan 0.000 0.433 816 K N 0.505 120.880 120.400 -0.041 0.000 2.062 816 K HA -0.169 4.149 4.320 -0.003 0.000 0.205 816 K C 1.903 178.481 176.600 -0.036 0.000 1.051 816 K CA 1.282 57.550 56.287 -0.031 0.000 0.941 816 K CB 0.071 32.556 32.500 -0.025 0.000 0.719 816 K HN 0.325 nan 8.250 nan 0.000 0.440 817 E N 0.333 120.509 120.200 -0.040 0.000 2.118 817 E HA -0.168 4.180 4.350 -0.003 0.000 0.195 817 E C 1.516 178.089 176.600 -0.046 0.000 0.992 817 E CA 0.948 57.324 56.400 -0.040 0.000 0.804 817 E CB 0.107 29.783 29.700 -0.040 0.000 0.741 817 E HN 0.302 nan 8.360 nan 0.000 0.458 818 E N 0.363 120.529 120.200 -0.057 0.000 2.489 818 E HA 0.022 4.370 4.350 -0.003 0.000 0.193 818 E C -0.024 176.537 176.600 -0.066 0.000 1.057 818 E CA 0.034 56.394 56.400 -0.067 0.000 0.866 818 E CB 0.209 29.857 29.700 -0.088 0.000 0.916 818 E HN 0.057 nan 8.360 nan 0.000 0.500 819 R N 0.145 120.613 120.500 -0.054 0.000 3.405 819 R HA -0.174 4.164 4.340 -0.003 0.000 0.258 819 R C -0.368 175.895 176.300 -0.060 0.000 1.030 819 R CA 0.266 56.339 56.100 -0.045 0.000 0.691 819 R CB -2.465 27.814 30.300 -0.036 0.000 1.093 819 R HN 0.154 nan 8.270 nan 0.000 0.448 820 L N 0.139 121.313 121.223 -0.082 0.000 2.395 820 L HA 0.103 4.442 4.340 -0.003 0.000 0.269 820 L C 1.749 178.559 176.870 -0.100 0.000 1.133 820 L CA -0.145 54.620 54.840 -0.124 0.000 0.812 820 L CB 0.892 42.849 42.059 -0.169 0.000 1.125 820 L HN 0.297 nan 8.230 nan 0.000 0.452 821 Q N 1.720 121.433 119.800 -0.145 0.000 2.432 821 Q HA 0.117 4.455 4.340 -0.003 0.000 0.205 821 Q C 0.580 176.486 176.000 -0.155 0.000 0.945 821 Q CA 0.001 55.759 55.803 -0.076 0.000 0.924 821 Q CB 0.247 28.937 28.738 -0.080 0.000 1.016 821 Q HN 0.769 nan 8.270 nan 0.000 0.503 822 A N 2.375 125.007 122.820 -0.314 0.000 2.531 822 A HA 0.072 4.390 4.320 -0.003 0.000 0.236 822 A C -0.157 177.338 177.584 -0.148 0.000 1.062 822 A CA 0.239 52.056 52.037 -0.367 0.000 0.760 822 A CB -0.112 18.672 19.000 -0.360 0.000 0.995 822 A HN 0.416 nan 8.150 nan 0.000 0.501 823 H N 0.102 119.171 119.070 -0.002 0.000 3.012 823 H HA 0.517 5.071 4.556 -0.003 0.000 0.367 823 H C -1.422 173.924 175.328 0.029 0.000 1.211 823 H CA -1.153 54.910 56.048 0.025 0.000 1.139 823 H CB 0.632 30.439 29.762 0.076 0.000 1.838 823 H HN 0.495 nan 8.280 nan 0.000 0.550 824 L N 1.968 123.311 121.223 0.200 0.000 2.456 824 L HA 0.030 4.368 4.340 -0.003 0.000 0.272 824 L C 0.956 177.929 176.870 0.172 0.000 1.189 824 L CA -0.119 54.795 54.840 0.123 0.000 0.846 824 L CB 0.613 42.703 42.059 0.052 0.000 1.111 824 L HN 0.579 nan 8.230 nan 0.000 0.475 825 L N 3.290 124.578 121.223 0.107 0.000 2.586 825 L HA 0.348 4.686 4.340 -0.003 0.000 0.204 825 L C -0.050 176.872 176.870 0.087 0.000 1.053 825 L CA 0.209 55.105 54.840 0.092 0.000 0.856 825 L CB 0.443 42.515 42.059 0.021 0.000 1.192 825 L HN 0.420 nan 8.230 nan 0.000 0.484 826 L N -0.727 120.509 121.223 0.020 0.000 2.479 826 L HA 0.478 4.817 4.340 -0.003 0.000 0.255 826 L C -1.165 175.700 176.870 -0.009 0.000 1.026 826 L CA -0.544 54.343 54.840 0.078 0.000 0.842 826 L CB 2.346 44.375 42.059 -0.050 0.000 1.444 826 L HN -0.094 nan 8.230 nan 0.000 0.409 827 Q N 1.261 121.051 119.800 -0.016 0.000 2.323 827 Q HA 0.509 4.847 4.340 -0.003 0.000 0.271 827 Q C -1.883 174.102 176.000 -0.026 0.000 1.048 827 Q CA -0.436 55.329 55.803 -0.064 0.000 0.792 827 Q CB 2.793 31.418 28.738 -0.188 0.000 1.280 827 Q HN 0.511 nan 8.270 nan 0.000 0.441 828 V N 6.259 126.153 119.914 -0.034 0.000 2.454 828 V HA 0.228 4.346 4.120 -0.003 0.000 0.255 828 V C 0.177 176.180 176.094 -0.152 0.000 1.009 828 V CA -0.331 61.868 62.300 -0.168 0.000 1.149 828 V CB -0.150 31.689 31.823 0.026 0.000 1.418 828 V HN 0.937 nan 8.190 nan 0.000 0.567 829 H N 1.702 120.856 119.070 0.140 0.000 5.008 829 H HA -0.217 4.337 4.556 -0.003 0.000 0.066 829 H C 1.241 176.653 175.328 0.141 0.000 0.566 829 H CA 2.268 58.394 56.048 0.129 0.000 1.018 829 H CB -0.889 28.954 29.762 0.135 0.000 0.468 829 H HN 0.834 nan 8.280 nan 0.000 0.767 830 D N 1.550 122.116 120.400 0.276 0.000 2.582 830 D HA 0.179 4.817 4.640 -0.003 0.000 0.246 830 D C 0.268 176.734 176.300 0.275 0.000 1.334 830 D CA 0.440 54.625 54.000 0.307 0.000 0.805 830 D CB 0.426 41.388 40.800 0.271 0.000 1.087 830 D HN 0.743 nan 8.370 nan 0.000 0.499 831 E N 0.035 120.340 120.200 0.175 0.000 2.383 831 E HA 0.610 4.958 4.350 -0.003 0.000 0.275 831 E C -1.222 175.422 176.600 0.072 0.000 0.918 831 E CA -1.088 55.376 56.400 0.107 0.000 0.764 831 E CB 2.060 31.834 29.700 0.123 0.000 1.252 831 E HN -0.052 nan 8.360 nan 0.000 0.449 832 L N 2.197 123.449 121.223 0.048 0.000 2.362 832 L HA 0.542 4.880 4.340 -0.003 0.000 0.275 832 L C -1.060 175.845 176.870 0.059 0.000 0.998 832 L CA -1.144 53.719 54.840 0.038 0.000 0.820 832 L CB 1.470 43.546 42.059 0.028 0.000 1.270 832 L HN 0.546 nan 8.230 nan 0.000 0.415 833 I N 3.970 124.551 120.570 0.018 0.000 2.406 833 I HA 0.518 4.687 4.170 -0.003 0.000 0.290 833 I C -0.482 175.643 176.117 0.013 0.000 0.999 833 I CA -0.047 61.245 61.300 -0.012 0.000 1.124 833 I CB 1.729 39.597 38.000 -0.220 0.000 1.289 833 I HN 0.295 nan 8.210 nan 0.000 0.441 834 L N 5.387 126.662 121.223 0.086 0.000 2.283 834 L HA 0.732 5.070 4.340 -0.003 0.000 0.259 834 L C -0.385 176.521 176.870 0.061 0.000 1.027 834 L CA -0.638 54.241 54.840 0.064 0.000 0.828 834 L CB 1.713 43.789 42.059 0.029 0.000 1.380 834 L HN 0.690 nan 8.230 nan 0.000 0.425 835 E N 0.304 120.500 120.200 -0.007 0.000 2.317 835 E HA 0.930 5.278 4.350 -0.003 0.000 0.270 835 E C -1.495 175.009 176.600 -0.160 0.000 0.885 835 E CA -1.113 55.313 56.400 0.045 0.000 0.760 835 E CB 2.610 32.423 29.700 0.189 0.000 1.227 835 E HN 0.720 nan 8.360 nan 0.000 0.434 836 A N 2.272 124.932 122.820 -0.267 0.000 2.586 836 A HA 0.607 4.925 4.320 -0.003 0.000 0.291 836 A C -2.971 173.922 177.584 -1.151 0.000 1.062 836 A CA -1.461 50.018 52.037 -0.930 0.000 0.666 836 A CB 1.202 19.816 19.000 -0.643 0.000 1.281 836 A HN 0.502 nan 8.150 nan 0.000 0.421 837 P HA 0.086 nan 4.420 nan 0.000 0.267 837 P C 0.523 177.515 177.300 -0.513 0.000 1.200 837 P CA 0.072 62.505 63.100 -1.113 0.000 0.772 837 P CB 0.552 31.785 31.700 -0.779 0.000 0.855 838 K N 2.071 122.312 120.400 -0.264 0.000 2.152 838 K HA -0.210 4.109 4.320 -0.003 0.000 0.206 838 K C 0.791 177.273 176.600 -0.196 0.000 1.048 838 K CA 1.762 57.949 56.287 -0.166 0.000 0.933 838 K CB -0.438 32.037 32.500 -0.042 0.000 0.721 838 K HN 0.265 nan 8.250 nan 0.000 0.447 839 E N 1.230 121.314 120.200 -0.194 0.000 2.472 839 E HA -0.079 4.270 4.350 -0.003 0.000 0.200 839 E C 0.928 177.399 176.600 -0.214 0.000 1.046 839 E CA 0.833 57.133 56.400 -0.168 0.000 0.871 839 E CB 0.150 29.771 29.700 -0.132 0.000 0.806 839 E HN 0.501 nan 8.360 nan 0.000 0.533 840 E N -0.594 119.428 120.200 -0.298 0.000 2.481 840 E HA 0.068 4.416 4.350 -0.003 0.000 0.198 840 E C 1.268 177.649 176.600 -0.365 0.000 1.027 840 E CA -0.166 56.039 56.400 -0.325 0.000 0.900 840 E CB 0.206 29.671 29.700 -0.391 0.000 0.993 840 E HN 0.200 nan 8.360 nan 0.000 0.482 841 M N 0.857 120.227 119.600 -0.383 0.000 2.080 841 M HA -0.189 4.289 4.480 -0.003 0.000 0.260 841 M C 1.837 177.930 176.300 -0.346 0.000 1.068 841 M CA 1.691 56.703 55.300 -0.480 0.000 1.109 841 M CB -0.867 31.285 32.600 -0.747 0.000 1.342 841 M HN 0.140 nan 8.290 nan 0.000 0.405 842 E N -0.504 119.559 120.200 -0.229 0.000 2.085 842 E HA -0.189 4.159 4.350 -0.003 0.000 0.194 842 E C 2.201 178.699 176.600 -0.170 0.000 0.994 842 E CA 0.857 57.177 56.400 -0.133 0.000 0.801 842 E CB -0.135 29.517 29.700 -0.081 0.000 0.743 842 E HN 0.444 nan 8.360 nan 0.000 0.453 843 R N 0.489 120.862 120.500 -0.213 0.000 2.092 843 R HA -0.063 4.276 4.340 -0.003 0.000 0.231 843 R C 2.509 178.627 176.300 -0.304 0.000 1.119 843 R CA 0.730 56.697 56.100 -0.221 0.000 0.970 843 R CB -0.506 29.666 30.300 -0.213 0.000 0.864 843 R HN 0.259 nan 8.270 nan 0.000 0.440 844 L N -0.038 120.921 121.223 -0.439 0.000 2.093 844 L HA -0.182 4.157 4.340 -0.003 0.000 0.208 844 L C 2.618 179.111 176.870 -0.627 0.000 1.085 844 L CA 0.894 55.322 54.840 -0.686 0.000 0.755 844 L CB -0.543 40.812 42.059 -1.173 0.000 0.904 844 L HN 0.219 nan 8.230 nan 0.000 0.435 845 C N -0.150 118.909 119.300 -0.400 0.000 2.410 845 C HA -0.151 4.307 4.460 -0.003 0.000 0.281 845 C C 2.897 177.600 174.990 -0.478 0.000 1.318 845 C CA 0.909 59.679 59.018 -0.413 0.000 1.776 845 C CB -1.038 26.619 27.740 -0.138 0.000 1.942 845 C HN 0.452 nan 8.230 nan 0.000 0.508 846 R N -0.812 119.517 120.500 -0.284 0.000 2.123 846 R HA 0.093 4.431 4.340 -0.003 0.000 0.209 846 R C 2.059 178.248 176.300 -0.184 0.000 1.078 846 R CA 0.420 56.404 56.100 -0.193 0.000 1.028 846 R CB -0.524 29.701 30.300 -0.125 0.000 0.939 846 R HN 0.332 nan 8.270 nan 0.000 0.463 847 L N 1.094 122.189 121.223 -0.213 0.000 2.005 847 L HA -0.112 4.226 4.340 -0.003 0.000 0.207 847 L C 2.052 178.818 176.870 -0.173 0.000 1.072 847 L CA 1.645 56.374 54.840 -0.185 0.000 0.744 847 L CB -0.396 41.539 42.059 -0.207 0.000 0.895 847 L HN -0.115 nan 8.230 nan 0.000 0.433 848 V N 0.408 120.188 119.914 -0.223 0.000 2.255 848 V HA -0.196 3.922 4.120 -0.003 0.000 0.247 848 V C -0.035 176.009 176.094 -0.083 0.000 1.051 848 V CA 2.329 64.546 62.300 -0.139 0.000 1.018 848 V CB -1.978 29.788 31.823 -0.095 0.000 0.641 848 V HN 0.359 nan 8.190 nan 0.000 0.445 849 P HA -0.155 nan 4.420 nan 0.000 0.216 849 P C 1.648 178.918 177.300 -0.050 0.000 1.153 849 P CA 1.444 64.513 63.100 -0.051 0.000 0.848 849 P CB 0.083 31.777 31.700 -0.010 0.000 0.787 850 E N -0.216 119.950 120.200 -0.057 0.000 2.051 850 E HA -0.140 4.208 4.350 -0.003 0.000 0.192 850 E C 1.830 178.412 176.600 -0.030 0.000 0.991 850 E CA 1.255 57.633 56.400 -0.037 0.000 0.799 850 E CB -1.220 28.451 29.700 -0.047 0.000 0.748 850 E HN -0.091 nan 8.360 nan 0.000 0.449 851 V N 0.539 120.425 119.914 -0.046 0.000 2.343 851 V HA -0.278 3.840 4.120 -0.003 0.000 0.247 851 V C 2.440 178.531 176.094 -0.005 0.000 1.051 851 V CA 2.133 64.415 62.300 -0.031 0.000 1.036 851 V CB -0.483 31.312 31.823 -0.046 0.000 0.654 851 V HN 0.360 nan 8.190 nan 0.000 0.451 852 M N -0.722 118.862 119.600 -0.027 0.000 2.132 852 M HA -0.165 4.313 4.480 -0.003 0.000 0.263 852 M C 2.152 178.528 176.300 0.126 0.000 1.065 852 M CA 1.752 57.048 55.300 -0.007 0.000 1.122 852 M CB -0.424 32.007 32.600 -0.281 0.000 1.365 852 M HN 0.339 nan 8.290 nan 0.000 0.411 853 E N -0.217 120.020 120.200 0.062 0.000 2.208 853 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 853 E C 1.630 178.272 176.600 0.070 0.000 0.988 853 E CA 0.653 57.116 56.400 0.105 0.000 0.828 853 E CB 0.133 29.864 29.700 0.053 0.000 0.763 853 E HN 0.434 nan 8.360 nan 0.000 0.478 854 Q N -0.698 119.127 119.800 0.041 0.000 2.282 854 Q HA 0.215 4.553 4.340 -0.003 0.000 0.206 854 Q C 1.643 177.651 176.000 0.014 0.000 0.878 854 Q CA 0.231 56.045 55.803 0.018 0.000 0.944 854 Q CB 0.813 29.553 28.738 0.004 0.000 1.100 854 Q HN 0.190 nan 8.270 nan 0.000 0.509 855 A N 1.029 123.871 122.820 0.036 0.000 1.917 855 A HA -0.056 4.262 4.320 -0.003 0.000 0.219 855 A C 1.302 178.880 177.584 -0.011 0.000 1.182 855 A CA 1.838 53.888 52.037 0.023 0.000 0.633 855 A CB -0.177 18.858 19.000 0.059 0.000 0.819 855 A HN 0.230 nan 8.150 nan 0.000 0.448 856 V N -5.327 114.568 119.914 -0.032 0.000 3.130 856 V HA 0.721 4.840 4.120 -0.003 0.000 0.310 856 V C -0.670 175.378 176.094 -0.076 0.000 1.158 856 V CA -0.556 61.703 62.300 -0.068 0.000 1.029 856 V CB 1.701 33.453 31.823 -0.119 0.000 1.057 856 V HN 0.018 nan 8.190 nan 0.000 0.436 857 T N 4.148 118.653 114.554 -0.082 0.000 2.772 857 T HA 0.719 5.067 4.350 -0.003 0.000 0.288 857 T C -0.282 174.347 174.700 -0.118 0.000 0.994 857 T CA -0.197 61.862 62.100 -0.069 0.000 0.951 857 T CB 0.651 69.504 68.868 -0.026 0.000 0.933 857 T HN 0.634 nan 8.240 nan 0.000 0.447 858 L N 2.189 123.325 121.223 -0.145 0.000 2.299 858 L HA 0.569 4.908 4.340 -0.003 0.000 0.268 858 L C 1.705 178.622 176.870 0.079 0.000 1.012 858 L CA -1.220 53.493 54.840 -0.213 0.000 0.816 858 L CB 1.118 42.958 42.059 -0.364 0.000 1.355 858 L HN 0.504 nan 8.230 nan 0.000 0.457 859 R N -0.115 120.596 120.500 0.352 0.000 2.280 859 R HA 0.029 4.367 4.340 -0.003 0.000 0.207 859 R C -0.116 176.249 176.300 0.108 0.000 1.043 859 R CA 0.414 56.629 56.100 0.192 0.000 1.006 859 R CB -0.138 30.248 30.300 0.143 0.000 0.885 859 R HN 0.510 nan 8.270 nan 0.000 0.467 860 V N -2.456 117.507 119.914 0.081 0.000 3.001 860 V HA 0.578 4.696 4.120 -0.003 0.000 0.314 860 V C -2.792 173.303 176.094 0.001 0.000 1.099 860 V CA -3.231 59.100 62.300 0.052 0.000 0.989 860 V CB 2.162 34.022 31.823 0.061 0.000 1.040 860 V HN -0.198 nan 8.190 nan 0.000 0.434 861 P HA 0.461 nan 4.420 nan 0.000 0.274 861 P C -0.897 176.381 177.300 -0.037 0.000 1.237 861 P CA -0.306 62.795 63.100 0.001 0.000 0.793 861 P CB 0.502 32.220 31.700 0.030 0.000 0.977 862 L N 1.448 122.664 121.223 -0.012 0.000 2.325 862 L HA 0.519 4.857 4.340 -0.003 0.000 0.278 862 L C 0.453 177.363 176.870 0.067 0.000 1.023 862 L CA -0.627 54.221 54.840 0.013 0.000 0.811 862 L CB 1.415 43.514 42.059 0.067 0.000 1.249 862 L HN 0.304 nan 8.230 nan 0.000 0.431 863 K N 2.264 122.719 120.400 0.092 0.000 2.397 863 K HA 0.669 4.987 4.320 -0.003 0.000 0.253 863 K C -1.794 174.857 176.600 0.085 0.000 0.932 863 K CA -0.548 55.785 56.287 0.077 0.000 0.795 863 K CB 2.243 34.778 32.500 0.058 0.000 1.159 863 K HN 0.334 nan 8.250 nan 0.000 0.424 864 V N 3.750 123.684 119.914 0.033 0.000 2.531 864 V HA 0.302 4.421 4.120 -0.003 0.000 0.301 864 V C -0.744 175.365 176.094 0.025 0.000 1.034 864 V CA -0.915 61.365 62.300 -0.033 0.000 0.865 864 V CB 1.831 33.569 31.823 -0.142 0.000 0.995 864 V HN 0.839 nan 8.190 nan 0.000 0.424 865 D N 2.934 123.320 120.400 -0.024 0.000 2.326 865 D HA 0.655 5.293 4.640 -0.003 0.000 0.251 865 D C -0.963 175.243 176.300 -0.158 0.000 1.023 865 D CA 0.124 54.039 54.000 -0.141 0.000 0.966 865 D CB 2.286 42.997 40.800 -0.148 0.000 1.156 865 D HN 0.595 nan 8.370 nan 0.000 0.494 866 Y N -2.328 117.680 120.300 -0.487 0.000 2.609 866 Y HA 0.598 5.146 4.550 -0.003 0.000 0.336 866 Y C -1.043 174.269 175.900 -0.981 0.000 1.129 866 Y CA -0.940 56.797 58.100 -0.605 0.000 1.040 866 Y CB 1.536 39.753 38.460 -0.406 0.000 1.310 866 Y HN 0.292 nan 8.280 nan 0.000 0.460 867 H N 0.793 119.705 119.070 -0.262 0.000 3.017 867 H HA 0.493 5.047 4.556 -0.003 0.000 0.346 867 H C -1.795 173.425 175.328 -0.180 0.000 1.286 867 H CA -0.902 55.009 56.048 -0.228 0.000 1.120 867 H CB 2.719 32.355 29.762 -0.211 0.000 1.860 867 H HN 0.887 nan 8.280 nan 0.000 0.542 868 Y N -1.417 118.898 120.300 0.024 0.000 2.609 868 Y HA 0.710 5.258 4.550 -0.003 0.000 0.336 868 Y C -0.496 175.466 175.900 0.103 0.000 1.129 868 Y CA -0.709 57.429 58.100 0.064 0.000 1.040 868 Y CB 1.599 40.166 38.460 0.178 0.000 1.310 868 Y HN 0.956 nan 8.280 nan 0.000 0.460 869 G N -0.068 108.930 108.800 0.330 0.000 2.488 869 G HA2 0.381 4.339 3.960 -0.003 0.000 0.301 869 G HA3 0.381 4.339 3.960 -0.003 0.000 0.301 869 G C -0.271 174.775 174.900 0.244 0.000 1.339 869 G CA -0.481 44.757 45.100 0.228 0.000 0.803 869 G HN 1.238 nan 8.290 nan 0.000 0.482 870 S N -1.603 114.216 115.700 0.198 0.000 2.481 870 S HA 0.230 4.698 4.470 -0.003 0.000 0.231 870 S C 1.158 175.877 174.600 0.198 0.000 0.996 870 S CA 1.733 60.043 58.200 0.185 0.000 0.942 870 S CB -0.426 62.862 63.200 0.146 0.000 0.768 870 S HN 1.814 nan 8.310 nan 0.000 0.520 871 T N -4.726 109.967 114.554 0.233 0.000 2.841 871 T HA 0.396 4.744 4.350 -0.003 0.000 0.296 871 T C -0.123 174.803 174.700 0.376 0.000 1.166 871 T CA -0.703 61.569 62.100 0.288 0.000 1.007 871 T CB 0.502 69.535 68.868 0.275 0.000 1.253 871 T HN 0.149 nan 8.240 nan 0.000 0.511 872 W N 0.532 121.955 121.300 0.204 0.000 2.342 872 W HA -0.099 4.560 4.660 -0.003 0.000 0.297 872 W C 1.859 178.453 176.519 0.124 0.000 1.213 872 W CA 0.995 58.430 57.345 0.150 0.000 1.251 872 W CB -1.109 28.436 29.460 0.141 0.000 1.136 872 W HN 0.899 nan 8.180 nan 0.000 0.526 873 Y N 1.571 121.978 120.300 0.178 0.000 2.165 873 Y HA -0.252 4.297 4.550 -0.003 0.000 0.286 873 Y C 2.121 178.022 175.900 0.002 0.000 1.155 873 Y CA 2.633 60.730 58.100 -0.005 0.000 1.164 873 Y CB -0.602 37.863 38.460 0.008 0.000 0.978 873 Y HN -0.142 nan 8.280 nan 0.000 0.513 874 D N 0.243 120.738 120.400 0.159 0.000 2.347 874 D HA 0.018 4.656 4.640 -0.003 0.000 0.215 874 D C 0.894 177.181 176.300 -0.022 0.000 0.976 874 D CA 0.909 54.932 54.000 0.039 0.000 0.884 874 D CB -0.194 40.695 40.800 0.148 0.000 0.915 874 D HN 0.359 nan 8.370 nan 0.000 0.526 875 A N 1.782 124.638 122.820 0.059 0.000 3.029 875 A HA 0.139 4.457 4.320 -0.003 0.000 0.251 875 A C 0.625 178.179 177.584 -0.049 0.000 1.749 875 A CA -0.099 51.987 52.037 0.081 0.000 1.386 875 A CB -0.765 18.366 19.000 0.219 0.000 1.043 875 A HN 0.207 nan 8.150 nan 0.000 0.638 876 K N 0.000 120.251 120.400 -0.249 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 876 K CA 0.000 55.925 56.287 -0.604 0.000 0.838 876 K CB 0.000 32.197 32.500 -0.505 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543