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 1l3s_1_A DATA FIRST_RESID 297 DATA SEQUENCE AKMAFTLADR 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 0.000 177.585 177.584 0.002 0.000 1.274 297 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 297 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 298 K N 0.285 120.687 120.400 0.003 0.000 2.469 298 K HA 0.503 4.821 4.320 -0.004 0.000 0.274 298 K C 0.046 176.666 176.600 0.034 0.000 0.983 298 K CA 1.067 57.366 56.287 0.020 0.000 0.974 298 K CB -0.138 32.363 32.500 0.003 0.000 0.913 298 K HN 0.799 nan 8.250 nan 0.000 0.493 299 M N 2.331 121.981 119.600 0.084 0.000 2.157 299 M HA 0.518 4.995 4.480 -0.004 0.000 0.354 299 M C 0.227 176.611 176.300 0.139 0.000 1.170 299 M CA -0.492 54.874 55.300 0.110 0.000 1.060 299 M CB 1.328 34.013 32.600 0.142 0.000 1.615 299 M HN 0.811 nan 8.290 nan 0.000 0.460 300 A N 5.269 128.118 122.820 0.048 0.000 2.440 300 A HA 0.635 4.952 4.320 -0.004 0.000 0.251 300 A C -0.865 176.746 177.584 0.045 0.000 1.089 300 A CA -0.174 51.832 52.037 -0.051 0.000 0.779 300 A CB -0.168 18.788 19.000 -0.073 0.000 1.022 300 A HN 0.889 nan 8.150 nan 0.000 0.492 301 F N -1.255 118.638 119.950 -0.096 0.000 2.741 301 F HA 0.630 5.153 4.527 -0.006 0.000 0.311 301 F C -0.630 175.108 175.800 -0.104 0.000 1.149 301 F CA -0.838 57.079 58.000 -0.138 0.000 0.930 301 F CB 0.856 39.803 39.000 -0.088 0.000 1.312 301 F HN 0.305 nan 8.300 nan 0.000 0.450 302 T N 2.916 117.543 114.554 0.121 0.000 2.767 302 T HA 0.439 4.787 4.350 -0.004 0.000 0.284 302 T C -0.602 174.330 174.700 0.387 0.000 0.973 302 T CA -0.340 61.834 62.100 0.123 0.000 0.996 302 T CB 1.104 70.042 68.868 0.117 0.000 0.927 302 T HN 0.763 nan 8.240 nan 0.000 0.456 303 L N 3.995 125.395 121.223 0.294 0.000 2.328 303 L HA 0.557 4.894 4.340 -0.004 0.000 0.280 303 L C 0.554 177.577 176.870 0.256 0.000 1.111 303 L CA -0.590 54.498 54.840 0.412 0.000 0.909 303 L CB -0.255 41.999 42.059 0.325 0.000 1.277 303 L HN 0.735 nan 8.230 nan 0.000 0.433 304 A N 2.906 125.868 122.820 0.237 0.000 2.425 304 A HA 0.162 4.479 4.320 -0.004 0.000 0.249 304 A C 0.519 178.137 177.584 0.057 0.000 1.084 304 A CA -0.323 51.785 52.037 0.118 0.000 0.781 304 A CB 0.241 19.286 19.000 0.075 0.000 1.019 304 A HN 0.748 nan 8.150 nan 0.000 0.490 305 D N 0.331 120.747 120.400 0.026 0.000 2.360 305 D HA 0.106 4.744 4.640 -0.004 0.000 0.210 305 D C 0.424 176.703 176.300 -0.035 0.000 1.047 305 D CA 0.638 54.641 54.000 0.005 0.000 0.854 305 D CB 0.263 41.071 40.800 0.012 0.000 0.936 305 D HN 0.741 nan 8.370 nan 0.000 0.514 306 R N -1.350 119.117 120.500 -0.055 0.000 2.690 306 R HA 0.447 4.785 4.340 -0.004 0.000 0.269 306 R C -1.227 174.999 176.300 -0.124 0.000 1.037 306 R CA -0.806 55.243 56.100 -0.086 0.000 0.877 306 R CB 0.938 31.203 30.300 -0.059 0.000 1.255 306 R HN -0.303 nan 8.270 nan 0.000 0.467 307 V N 1.577 121.399 119.914 -0.153 0.000 2.686 307 V HA 0.362 4.479 4.120 -0.004 0.000 0.295 307 V C 0.464 176.463 176.094 -0.159 0.000 1.055 307 V CA 0.377 62.563 62.300 -0.190 0.000 1.050 307 V CB 1.162 32.892 31.823 -0.155 0.000 0.984 307 V HN 0.970 nan 8.190 nan 0.000 0.482 308 T N 0.226 114.648 114.554 -0.220 0.000 2.901 308 T HA 0.415 4.763 4.350 -0.004 0.000 0.293 308 T C 0.675 175.235 174.700 -0.234 0.000 1.084 308 T CA -0.744 61.241 62.100 -0.192 0.000 1.008 308 T CB 1.982 70.744 68.868 -0.176 0.000 1.170 308 T HN 0.468 nan 8.240 nan 0.000 0.509 309 E N 0.805 120.897 120.200 -0.179 0.000 2.097 309 E HA -0.201 4.147 4.350 -0.004 0.000 0.196 309 E C 1.747 178.205 176.600 -0.237 0.000 1.000 309 E CA 1.596 57.892 56.400 -0.174 0.000 0.804 309 E CB -0.137 29.488 29.700 -0.124 0.000 0.740 309 E HN 0.835 nan 8.360 nan 0.000 0.454 310 E N -0.253 119.774 120.200 -0.288 0.000 2.171 310 E HA -0.173 4.175 4.350 -0.004 0.000 0.197 310 E C 1.910 178.310 176.600 -0.333 0.000 0.997 310 E CA 1.025 57.221 56.400 -0.341 0.000 0.810 310 E CB -0.093 29.451 29.700 -0.260 0.000 0.738 310 E HN 0.284 nan 8.360 nan 0.000 0.467 311 M N -0.060 119.184 119.600 -0.593 0.000 2.619 311 M HA -0.012 4.466 4.480 -0.004 0.000 0.251 311 M C 0.817 176.695 176.300 -0.702 0.000 1.106 311 M CA 0.640 55.481 55.300 -0.765 0.000 1.086 311 M CB 0.376 32.480 32.600 -0.827 0.000 1.465 311 M HN 0.008 nan 8.290 nan 0.000 0.506 312 L N 0.038 120.925 121.223 -0.559 0.000 3.094 312 L HA 0.454 4.791 4.340 -0.004 0.000 0.254 312 L C 0.700 177.492 176.870 -0.131 0.000 1.298 312 L CA -0.834 53.559 54.840 -0.745 0.000 1.050 312 L CB -0.502 41.270 42.059 -0.478 0.000 1.420 312 L HN 0.031 nan 8.230 nan 0.000 0.548 313 A N 0.507 123.347 122.820 0.034 0.000 2.386 313 A HA 0.103 4.421 4.320 -0.004 0.000 0.246 313 A C 0.971 178.775 177.584 0.367 0.000 1.089 313 A CA 0.126 52.297 52.037 0.224 0.000 0.790 313 A CB 0.222 19.351 19.000 0.214 0.000 1.042 313 A HN 0.543 nan 8.150 nan 0.000 0.497 314 D N -0.845 119.716 120.400 0.267 0.000 2.363 314 D HA 0.063 4.701 4.640 -0.004 0.000 0.226 314 D C 0.283 176.708 176.300 0.209 0.000 1.020 314 D CA 0.750 54.886 54.000 0.226 0.000 0.892 314 D CB -0.048 40.834 40.800 0.136 0.000 0.900 314 D HN 0.436 nan 8.370 nan 0.000 0.531 315 K N -0.404 120.161 120.400 0.276 0.000 2.565 315 K HA 0.629 4.946 4.320 -0.004 0.000 0.251 315 K C -2.016 174.836 176.600 0.421 0.000 0.956 315 K CA -0.689 55.782 56.287 0.306 0.000 0.809 315 K CB 1.814 34.474 32.500 0.267 0.000 1.267 315 K HN 0.048 nan 8.250 nan 0.000 0.438 316 A N 1.933 125.028 122.820 0.458 0.000 2.608 316 A HA 0.762 5.080 4.320 -0.004 0.000 0.292 316 A C -1.763 176.071 177.584 0.417 0.000 1.066 316 A CA -0.537 51.729 52.037 0.381 0.000 0.676 316 A CB 1.375 20.553 19.000 0.297 0.000 1.277 316 A HN 0.722 nan 8.150 nan 0.000 0.413 317 A N 0.337 123.359 122.820 0.337 0.000 2.289 317 A HA 0.657 4.974 4.320 -0.004 0.000 0.298 317 A C -0.661 177.063 177.584 0.233 0.000 1.208 317 A CA -0.215 52.021 52.037 0.331 0.000 0.845 317 A CB 0.292 19.499 19.000 0.345 0.000 1.125 317 A HN 1.918 nan 8.150 nan 0.000 0.517 318 L N 3.467 124.828 121.223 0.230 0.000 2.365 318 L HA 0.744 5.081 4.340 -0.004 0.000 0.273 318 L C -1.122 175.845 176.870 0.162 0.000 1.000 318 L CA -0.329 54.648 54.840 0.228 0.000 0.819 318 L CB 2.225 44.454 42.059 0.283 0.000 1.284 318 L HN 0.387 nan 8.230 nan 0.000 0.418 319 V N 5.548 125.546 119.914 0.141 0.000 2.483 319 V HA 0.506 4.624 4.120 -0.004 0.000 0.297 319 V C -0.747 175.407 176.094 0.100 0.000 1.027 319 V CA -0.575 61.786 62.300 0.102 0.000 0.855 319 V CB 1.897 33.759 31.823 0.065 0.000 0.995 319 V HN 0.511 nan 8.190 nan 0.000 0.424 320 V N 4.012 123.978 119.914 0.087 0.000 2.289 320 V HA 0.335 4.453 4.120 -0.004 0.000 0.272 320 V C 0.016 176.141 176.094 0.053 0.000 1.026 320 V CA -0.637 61.707 62.300 0.073 0.000 0.807 320 V CB 1.325 33.193 31.823 0.075 0.000 1.044 320 V HN 0.926 nan 8.190 nan 0.000 0.443 321 E N 3.419 123.656 120.200 0.062 0.000 2.299 321 E HA 0.352 4.699 4.350 -0.004 0.000 0.272 321 E C -0.777 175.839 176.600 0.026 0.000 1.043 321 E CA 0.172 56.610 56.400 0.062 0.000 0.895 321 E CB 1.144 30.912 29.700 0.113 0.000 1.011 321 E HN 0.419 nan 8.360 nan 0.000 0.432 322 V N 6.456 126.374 119.914 0.006 0.000 2.380 322 V HA 0.096 4.214 4.120 -0.004 0.000 0.286 322 V C 0.806 176.865 176.094 -0.057 0.000 1.015 322 V CA -0.559 61.735 62.300 -0.011 0.000 0.834 322 V CB 1.406 33.242 31.823 0.022 0.000 1.009 322 V HN 0.686 nan 8.190 nan 0.000 0.428 323 V N 2.120 121.944 119.914 -0.149 0.000 2.488 323 V HA 0.005 4.122 4.120 -0.004 0.000 0.246 323 V C 1.297 177.295 176.094 -0.161 0.000 1.046 323 V CA 0.983 63.108 62.300 -0.293 0.000 1.053 323 V CB -0.214 31.314 31.823 -0.492 0.000 0.679 323 V HN 0.797 nan 8.190 nan 0.000 0.458 324 E N 0.821 120.963 120.200 -0.095 0.000 2.529 324 E HA -0.064 4.283 4.350 -0.004 0.000 0.259 324 E C 1.179 177.759 176.600 -0.035 0.000 0.966 324 E CA 0.283 56.645 56.400 -0.063 0.000 0.937 324 E CB 0.709 30.375 29.700 -0.057 0.000 0.923 324 E HN 0.516 nan 8.360 nan 0.000 0.468 325 E N 1.982 122.159 120.200 -0.038 0.000 2.085 325 E HA -0.174 4.173 4.350 -0.004 0.000 0.194 325 E C 0.686 177.236 176.600 -0.083 0.000 0.994 325 E CA 0.704 57.088 56.400 -0.027 0.000 0.801 325 E CB 0.138 29.823 29.700 -0.026 0.000 0.743 325 E HN 0.273 nan 8.360 nan 0.000 0.453 326 N N 0.411 119.036 118.700 -0.125 0.000 2.437 326 N HA -0.034 4.703 4.740 -0.004 0.000 0.243 326 N C -0.153 175.224 175.510 -0.221 0.000 1.041 326 N CA -0.080 52.824 53.050 -0.242 0.000 0.940 326 N CB 0.475 38.874 38.487 -0.147 0.000 1.133 326 N HN 0.099 nan 8.380 nan 0.000 0.506 327 Y N 1.334 121.549 120.300 -0.142 0.000 2.529 327 Y HA 0.242 4.790 4.550 -0.004 0.000 0.290 327 Y C 0.337 176.095 175.900 -0.236 0.000 1.177 327 Y CA -0.416 57.583 58.100 -0.170 0.000 1.305 327 Y CB -0.864 37.512 38.460 -0.139 0.000 1.047 327 Y HN 0.368 nan 8.280 nan 0.000 0.522 328 H N 2.800 121.810 119.070 -0.100 0.000 2.975 328 H HA 0.022 4.576 4.556 -0.004 0.000 0.303 328 H C 0.316 175.084 175.328 -0.933 0.000 1.023 328 H CA 0.881 56.708 56.048 -0.369 0.000 1.473 328 H CB 0.409 30.023 29.762 -0.246 0.000 1.498 328 H HN 0.339 nan 8.280 nan 0.000 0.549 329 D N 0.971 120.471 120.400 -1.500 0.000 2.811 329 D HA -0.178 4.460 4.640 -0.004 0.000 0.231 329 D C -0.286 175.785 176.300 -0.381 0.000 1.157 329 D CA 0.888 54.299 54.000 -0.982 0.000 0.716 329 D CB -0.728 39.357 40.800 -1.192 0.000 1.077 329 D HN 0.747 nan 8.370 nan 0.000 0.428 330 A N -0.098 122.585 122.820 -0.229 0.000 2.282 330 A HA 0.723 5.041 4.320 -0.004 0.000 0.319 330 A C -2.194 175.364 177.584 -0.045 0.000 1.121 330 A CA -1.122 50.849 52.037 -0.110 0.000 0.836 330 A CB 0.831 19.790 19.000 -0.067 0.000 1.146 330 A HN 0.078 nan 8.150 nan 0.000 0.494 331 P HA 0.301 nan 4.420 nan 0.000 0.271 331 P C -0.943 176.357 177.300 -0.001 0.000 1.218 331 P CA 0.196 63.289 63.100 -0.012 0.000 0.780 331 P CB 0.411 32.102 31.700 -0.014 0.000 0.901 332 I N 2.602 123.178 120.570 0.011 0.000 2.328 332 I HA 0.060 4.227 4.170 -0.004 0.000 0.287 332 I C 1.420 177.550 176.117 0.021 0.000 1.012 332 I CA -0.519 60.791 61.300 0.017 0.000 1.195 332 I CB 1.543 39.556 38.000 0.023 0.000 1.350 332 I HN 0.199 nan 8.210 nan 0.000 0.464 333 V N 3.107 123.041 119.914 0.034 0.000 3.129 333 V HA 0.475 4.592 4.120 -0.004 0.000 0.259 333 V C 0.721 176.885 176.094 0.117 0.000 1.116 333 V CA 0.744 63.085 62.300 0.068 0.000 1.127 333 V CB -0.439 31.429 31.823 0.074 0.000 0.742 333 V HN 0.811 nan 8.190 nan 0.000 0.474 334 G N -0.699 108.153 108.800 0.087 0.000 2.489 334 G HA2 0.605 4.563 3.960 -0.004 0.000 0.291 334 G HA3 0.605 4.563 3.960 -0.004 0.000 0.291 334 G C -1.796 173.074 174.900 -0.049 0.000 1.487 334 G CA -0.702 44.433 45.100 0.058 0.000 0.795 334 G HN 0.195 nan 8.290 nan 0.000 0.513 335 I N 0.304 120.701 120.570 -0.288 0.000 2.619 335 I HA 0.683 4.850 4.170 -0.004 0.000 0.292 335 I C 0.030 176.025 176.117 -0.204 0.000 1.100 335 I CA -0.970 60.218 61.300 -0.188 0.000 1.043 335 I CB 2.332 40.198 38.000 -0.223 0.000 1.239 335 I HN 0.835 nan 8.210 nan 0.000 0.420 336 A N 5.604 128.418 122.820 -0.010 0.000 2.386 336 A HA 0.903 5.220 4.320 -0.004 0.000 0.311 336 A C -1.351 176.282 177.584 0.083 0.000 1.068 336 A CA -0.552 51.509 52.037 0.039 0.000 0.743 336 A CB 1.873 20.904 19.000 0.051 0.000 1.258 336 A HN 0.395 nan 8.150 nan 0.000 0.429 337 V N 2.149 122.132 119.914 0.114 0.000 2.577 337 V HA 0.557 4.674 4.120 -0.004 0.000 0.303 337 V C -0.815 175.362 176.094 0.138 0.000 1.042 337 V CA -0.484 61.900 62.300 0.138 0.000 0.872 337 V CB 1.806 33.679 31.823 0.083 0.000 0.998 337 V HN 0.717 nan 8.190 nan 0.000 0.423 338 V N 5.508 125.407 119.914 -0.024 0.000 2.483 338 V HA 0.654 4.771 4.120 -0.004 0.000 0.297 338 V C -0.463 175.221 176.094 -0.685 0.000 1.027 338 V CA -0.490 61.641 62.300 -0.282 0.000 0.855 338 V CB 1.831 33.456 31.823 -0.330 0.000 0.995 338 V HN 1.123 nan 8.190 nan 0.000 0.424 339 N N 2.282 120.585 118.700 -0.661 0.000 3.278 339 N HA 0.272 5.010 4.740 -0.004 0.000 0.307 339 N C 0.784 175.973 175.510 -0.535 0.000 1.551 339 N CA -0.383 52.173 53.050 -0.824 0.000 0.794 339 N CB 0.579 38.935 38.487 -0.217 0.000 1.770 339 N HN 0.523 nan 8.380 nan 0.000 0.612 340 E N -1.231 118.822 120.200 -0.244 0.000 2.209 340 E HA -0.266 4.081 4.350 -0.004 0.000 0.196 340 E C 0.332 176.819 176.600 -0.187 0.000 0.993 340 E CA 1.343 57.666 56.400 -0.128 0.000 0.819 340 E CB -0.497 29.102 29.700 -0.169 0.000 0.745 340 E HN 0.549 nan 8.360 nan 0.000 0.477 341 H N 0.465 119.576 119.070 0.068 0.000 2.548 341 H HA 0.324 4.877 4.556 -0.005 0.000 0.268 341 H C 1.187 176.548 175.328 0.054 0.000 0.975 341 H CA 0.922 57.036 56.048 0.109 0.000 1.195 341 H CB 0.953 30.826 29.762 0.185 0.000 1.397 341 H HN 0.398 nan 8.280 nan 0.000 0.572 342 G N 0.284 109.086 108.800 0.003 0.000 2.320 342 G HA2 0.065 4.023 3.960 -0.004 0.000 0.274 342 G HA3 0.065 4.023 3.960 -0.004 0.000 0.274 342 G C -1.385 173.203 174.900 -0.521 0.000 1.324 342 G CA -1.148 43.778 45.100 -0.291 0.000 0.957 342 G HN 0.134 nan 8.290 nan 0.000 0.481 343 R N -0.532 119.531 120.500 -0.730 0.000 2.534 343 R HA 0.707 5.045 4.340 -0.004 0.000 0.301 343 R C -1.461 174.423 176.300 -0.693 0.000 0.961 343 R CA -0.472 55.329 56.100 -0.498 0.000 0.871 343 R CB 1.546 31.752 30.300 -0.158 0.000 1.170 343 R HN 0.325 nan 8.270 nan 0.000 0.446 344 F N 1.752 121.728 119.950 0.043 0.000 2.588 344 F HA 0.489 5.017 4.527 0.002 0.000 0.310 344 F C -0.604 175.232 175.800 0.061 0.000 1.082 344 F CA -1.164 56.885 58.000 0.081 0.000 0.929 344 F CB 1.486 40.480 39.000 -0.010 0.000 1.254 344 F HN 0.342 nan 8.300 nan 0.000 0.455 345 F N 3.380 123.425 119.950 0.158 0.000 2.507 345 F HA 0.826 5.351 4.527 -0.004 0.000 0.325 345 F C -1.832 173.983 175.800 0.025 0.000 1.116 345 F CA -0.967 57.036 58.000 0.005 0.000 0.930 345 F CB 1.133 40.086 39.000 -0.078 0.000 1.146 345 F HN 0.347 nan 8.300 nan 0.000 0.447 346 L N 6.162 126.794 121.223 -0.984 0.000 2.386 346 L HA 0.558 4.895 4.340 -0.004 0.000 0.271 346 L C -0.407 175.887 176.870 -0.961 0.000 0.993 346 L CA -1.057 53.329 54.840 -0.756 0.000 0.819 346 L CB 2.273 43.981 42.059 -0.585 0.000 1.294 346 L HN 0.586 nan 8.230 nan 0.000 0.414 347 R N 3.375 123.566 120.500 -0.516 0.000 2.491 347 R HA 0.127 4.465 4.340 -0.004 0.000 0.283 347 R C -1.501 174.642 176.300 -0.263 0.000 1.072 347 R CA -1.405 54.525 56.100 -0.284 0.000 1.048 347 R CB 0.704 30.963 30.300 -0.068 0.000 0.983 347 R HN 0.394 nan 8.270 nan 0.000 0.450 348 P HA -0.264 nan 4.420 nan 0.000 0.215 348 P C 0.856 178.099 177.300 -0.095 0.000 1.157 348 P CA 1.532 64.553 63.100 -0.131 0.000 0.868 348 P CB 0.121 31.787 31.700 -0.056 0.000 0.788 349 E N -0.123 120.041 120.200 -0.060 0.000 2.160 349 E HA -0.150 4.198 4.350 -0.004 0.000 0.195 349 E C 1.658 178.223 176.600 -0.058 0.000 0.991 349 E CA 1.648 58.025 56.400 -0.038 0.000 0.810 349 E CB -1.766 27.922 29.700 -0.019 0.000 0.742 349 E HN 0.192 nan 8.360 nan 0.000 0.466 350 T N 1.541 116.037 114.554 -0.096 0.000 2.668 350 T HA 0.084 4.431 4.350 -0.004 0.000 0.258 350 T C 2.093 176.695 174.700 -0.163 0.000 1.051 350 T CA 1.833 63.863 62.100 -0.115 0.000 1.155 350 T CB -0.482 68.306 68.868 -0.134 0.000 0.864 350 T HN 0.422 nan 8.240 nan 0.000 0.413 351 A N 1.462 124.106 122.820 -0.293 0.000 1.883 351 A HA -0.021 4.296 4.320 -0.004 0.000 0.217 351 A C 2.225 179.712 177.584 -0.161 0.000 1.186 351 A CA 1.362 53.105 52.037 -0.491 0.000 0.624 351 A CB -1.009 17.407 19.000 -0.973 0.000 0.822 351 A HN 0.501 nan 8.150 nan 0.000 0.444 352 L N -1.225 119.966 121.223 -0.053 0.000 2.551 352 L HA -0.052 4.285 4.340 -0.004 0.000 0.228 352 L C 2.502 179.413 176.870 0.068 0.000 1.153 352 L CA 0.639 55.530 54.840 0.085 0.000 0.851 352 L CB -0.342 41.753 42.059 0.060 0.000 0.959 352 L HN 0.467 nan 8.230 nan 0.000 0.451 353 A N -1.224 121.610 122.820 0.024 0.000 2.252 353 A HA -0.016 4.302 4.320 -0.004 0.000 0.213 353 A C 0.519 178.122 177.584 0.032 0.000 1.188 353 A CA -0.160 51.891 52.037 0.023 0.000 0.863 353 A CB -0.159 18.842 19.000 0.001 0.000 0.893 353 A HN 0.278 nan 8.150 nan 0.000 0.495 354 D N 0.037 120.463 120.400 0.044 0.000 2.325 354 D HA 0.330 4.968 4.640 -0.004 0.000 0.251 354 D C -1.715 174.647 176.300 0.104 0.000 1.196 354 D CA -1.704 52.331 54.000 0.058 0.000 0.866 354 D CB 1.294 42.120 40.800 0.043 0.000 1.101 354 D HN -0.006 nan 8.370 nan 0.000 0.476 355 P HA -0.169 nan 4.420 nan 0.000 0.216 355 P C 0.909 178.254 177.300 0.075 0.000 1.150 355 P CA 1.044 64.181 63.100 0.062 0.000 0.837 355 P CB 0.270 31.991 31.700 0.036 0.000 0.786 356 Q N -2.000 117.847 119.800 0.078 0.000 2.119 356 Q HA -0.098 4.240 4.340 -0.004 0.000 0.201 356 Q C 1.895 177.973 176.000 0.131 0.000 0.972 356 Q CA 1.261 57.111 55.803 0.079 0.000 0.847 356 Q CB -1.228 27.536 28.738 0.043 0.000 0.903 356 Q HN 0.241 nan 8.270 nan 0.000 0.433 357 F N -0.226 119.733 119.950 0.015 0.000 2.146 357 F HA -0.137 4.387 4.527 -0.005 0.000 0.298 357 F C 1.835 177.731 175.800 0.159 0.000 1.096 357 F CA 0.788 58.820 58.000 0.054 0.000 1.275 357 F CB -0.160 38.826 39.000 -0.024 0.000 1.008 357 F HN -0.149 nan 8.300 nan 0.000 0.480 358 V N 0.399 120.404 119.914 0.152 0.000 2.343 358 V HA -0.308 3.810 4.120 -0.004 0.000 0.247 358 V C 2.696 178.783 176.094 -0.013 0.000 1.051 358 V CA 1.739 64.071 62.300 0.053 0.000 1.036 358 V CB -1.513 30.358 31.823 0.080 0.000 0.654 358 V HN 0.461 nan 8.190 nan 0.000 0.451 359 A N -0.875 121.960 122.820 0.025 0.000 1.877 359 A HA -0.285 4.032 4.320 -0.004 0.000 0.216 359 A C 1.961 179.546 177.584 0.001 0.000 1.186 359 A CA 1.958 54.001 52.037 0.010 0.000 0.620 359 A CB -0.946 18.075 19.000 0.036 0.000 0.822 359 A HN 0.737 nan 8.150 nan 0.000 0.443 360 W N 0.741 121.928 121.300 -0.188 0.000 2.338 360 W HA -0.183 4.474 4.660 -0.004 0.000 0.304 360 W C 1.740 178.095 176.519 -0.272 0.000 1.212 360 W CA 1.960 59.170 57.345 -0.225 0.000 1.264 360 W CB -0.366 28.925 29.460 -0.282 0.000 1.142 360 W HN 0.256 nan 8.180 nan 0.000 0.512 361 L N 0.264 121.313 121.223 -0.291 0.000 2.042 361 L HA -0.141 4.196 4.340 -0.004 0.000 0.210 361 L C 2.513 179.160 176.870 -0.372 0.000 1.076 361 L CA 1.612 56.180 54.840 -0.454 0.000 0.749 361 L CB -1.405 40.482 42.059 -0.287 0.000 0.893 361 L HN 0.263 nan 8.230 nan 0.000 0.432 362 G N -1.849 106.807 108.800 -0.240 0.000 2.985 362 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.209 362 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.209 362 G C 0.261 175.050 174.900 -0.185 0.000 1.165 362 G CA -0.196 44.792 45.100 -0.186 0.000 0.776 362 G HN 0.162 nan 8.290 nan 0.000 0.541 363 D N 0.768 121.028 120.400 -0.233 0.000 2.336 363 D HA 0.074 4.711 4.640 -0.004 0.000 0.249 363 D C 1.181 177.348 176.300 -0.222 0.000 1.213 363 D CA -0.296 53.589 54.000 -0.191 0.000 0.870 363 D CB 1.003 41.704 40.800 -0.164 0.000 1.076 363 D HN 0.325 nan 8.370 nan 0.000 0.483 364 E N 1.759 121.866 120.200 -0.154 0.000 2.267 364 E HA -0.185 4.163 4.350 -0.004 0.000 0.197 364 E C 1.327 177.855 176.600 -0.120 0.000 0.998 364 E CA 1.234 57.552 56.400 -0.137 0.000 0.830 364 E CB 0.314 29.957 29.700 -0.095 0.000 0.751 364 E HN 0.574 nan 8.360 nan 0.000 0.491 365 T N -1.656 112.836 114.554 -0.104 0.000 3.113 365 T HA 0.064 4.412 4.350 -0.004 0.000 0.256 365 T C 0.559 175.215 174.700 -0.074 0.000 1.131 365 T CA -0.126 61.933 62.100 -0.068 0.000 1.074 365 T CB 0.191 69.038 68.868 -0.036 0.000 0.944 365 T HN -0.165 nan 8.240 nan 0.000 0.516 366 K N 2.819 123.124 120.400 -0.160 0.000 2.268 366 K HA 0.352 4.670 4.320 -0.004 0.000 0.276 366 K C -0.345 176.107 176.600 -0.248 0.000 1.080 366 K CA -0.402 55.768 56.287 -0.195 0.000 0.910 366 K CB 1.104 33.317 32.500 -0.478 0.000 1.163 366 K HN 0.191 nan 8.250 nan 0.000 0.465 367 K N 2.642 122.992 120.400 -0.083 0.000 2.276 367 K HA 0.254 4.572 4.320 -0.004 0.000 0.283 367 K C -0.085 176.512 176.600 -0.005 0.000 1.044 367 K CA -0.557 55.699 56.287 -0.052 0.000 0.944 367 K CB 0.730 33.239 32.500 0.015 0.000 1.012 367 K HN 0.259 nan 8.250 nan 0.000 0.472 368 K N 0.586 120.966 120.400 -0.034 0.000 2.316 368 K HA 0.389 4.707 4.320 -0.004 0.000 0.251 368 K C -0.718 175.952 176.600 0.116 0.000 0.934 368 K CA -0.463 55.852 56.287 0.047 0.000 0.802 368 K CB 1.956 34.417 32.500 -0.065 0.000 1.171 368 K HN 0.314 nan 8.250 nan 0.000 0.426 369 S N 2.701 118.527 115.700 0.211 0.000 2.449 369 S HA 0.640 5.108 4.470 -0.004 0.000 0.310 369 S C -0.623 174.112 174.600 0.224 0.000 1.096 369 S CA -0.806 57.565 58.200 0.285 0.000 1.095 369 S CB 0.448 63.864 63.200 0.360 0.000 1.007 369 S HN 0.463 nan 8.310 nan 0.000 0.474 370 M N 1.900 121.584 119.600 0.140 0.000 2.948 370 M HA 0.581 5.058 4.480 -0.004 0.000 0.278 370 M C -1.636 174.698 176.300 0.056 0.000 1.293 370 M CA -0.735 54.623 55.300 0.097 0.000 0.777 370 M CB 1.680 34.301 32.600 0.036 0.000 1.713 370 M HN 0.604 nan 8.290 nan 0.000 0.444 371 F N 1.584 121.494 119.950 -0.066 0.000 2.499 371 F HA 0.361 4.886 4.527 -0.003 0.000 0.333 371 F C -0.427 175.323 175.800 -0.083 0.000 1.138 371 F CA -0.157 57.785 58.000 -0.097 0.000 0.945 371 F CB 0.855 39.816 39.000 -0.065 0.000 1.181 371 F HN 0.703 nan 8.300 nan 0.000 0.435 372 D N 3.417 123.526 120.400 -0.485 0.000 2.848 372 D HA -0.211 4.426 4.640 -0.004 0.000 0.245 372 D C 0.991 177.188 176.300 -0.173 0.000 1.122 372 D CA 0.998 54.815 54.000 -0.305 0.000 0.769 372 D CB -0.677 40.041 40.800 -0.138 0.000 1.025 372 D HN 0.630 nan 8.370 nan 0.000 0.423 373 S N 0.663 116.253 115.700 -0.183 0.000 2.419 373 S HA -0.226 4.241 4.470 -0.004 0.000 0.233 373 S C 1.871 176.365 174.600 -0.175 0.000 1.016 373 S CA 1.396 59.509 58.200 -0.145 0.000 0.974 373 S CB 0.024 63.144 63.200 -0.134 0.000 0.786 373 S HN 0.546 nan 8.310 nan 0.000 0.492 374 K N 1.840 122.125 120.400 -0.191 0.000 2.063 374 K HA -0.131 4.187 4.320 -0.004 0.000 0.208 374 K C 2.518 178.864 176.600 -0.424 0.000 1.048 374 K CA 1.341 57.501 56.287 -0.212 0.000 0.928 374 K CB -0.270 32.156 32.500 -0.124 0.000 0.713 374 K HN 0.454 nan 8.250 nan 0.000 0.442 375 R N 0.151 120.331 120.500 -0.533 0.000 2.083 375 R HA -0.178 4.160 4.340 -0.004 0.000 0.237 375 R C 2.117 178.080 176.300 -0.562 0.000 1.137 375 R CA 1.741 57.288 56.100 -0.922 0.000 0.951 375 R CB -0.460 29.598 30.300 -0.404 0.000 0.851 375 R HN 0.300 nan 8.270 nan 0.000 0.434 376 A N 0.647 123.300 122.820 -0.279 0.000 1.898 376 A HA -0.038 4.280 4.320 -0.004 0.000 0.216 376 A C 2.414 179.905 177.584 -0.155 0.000 1.181 376 A CA 1.556 53.501 52.037 -0.155 0.000 0.620 376 A CB -0.850 18.103 19.000 -0.078 0.000 0.819 376 A HN 0.578 nan 8.150 nan 0.000 0.442 377 A N -0.514 122.197 122.820 -0.182 0.000 1.908 377 A HA -0.049 4.268 4.320 -0.004 0.000 0.218 377 A C 2.243 179.725 177.584 -0.170 0.000 1.181 377 A CA 1.986 53.925 52.037 -0.164 0.000 0.627 377 A CB -0.944 17.963 19.000 -0.155 0.000 0.818 377 A HN 0.404 nan 8.150 nan 0.000 0.445 378 V N -0.346 119.458 119.914 -0.183 0.000 2.307 378 V HA -0.186 3.931 4.120 -0.004 0.000 0.245 378 V C 3.047 179.223 176.094 0.136 0.000 1.045 378 V CA 1.792 64.071 62.300 -0.036 0.000 1.024 378 V CB -1.212 30.641 31.823 0.050 0.000 0.651 378 V HN 0.613 nan 8.190 nan 0.000 0.449 379 A N -0.281 122.566 122.820 0.046 0.000 1.940 379 A HA -0.160 4.158 4.320 -0.004 0.000 0.219 379 A C 2.207 179.862 177.584 0.118 0.000 1.176 379 A CA 1.756 53.875 52.037 0.137 0.000 0.631 379 A CB -0.510 18.509 19.000 0.031 0.000 0.814 379 A HN 0.516 nan 8.150 nan 0.000 0.446 380 L N -1.066 120.161 121.223 0.007 0.000 2.109 380 L HA -0.136 4.201 4.340 -0.004 0.000 0.207 380 L C 2.518 179.333 176.870 -0.093 0.000 1.086 380 L CA 1.311 56.138 54.840 -0.021 0.000 0.760 380 L CB -0.356 41.672 42.059 -0.052 0.000 0.910 380 L HN 0.335 nan 8.230 nan 0.000 0.437 381 K N -0.544 119.705 120.400 -0.250 0.000 2.063 381 K HA -0.211 4.107 4.320 -0.004 0.000 0.208 381 K C 1.865 178.153 176.600 -0.519 0.000 1.048 381 K CA 1.775 57.675 56.287 -0.645 0.000 0.928 381 K CB -0.258 31.443 32.500 -1.331 0.000 0.713 381 K HN 0.267 nan 8.250 nan 0.000 0.442 382 W N 1.306 122.497 121.300 -0.183 0.000 2.468 382 W HA -0.091 4.566 4.660 -0.004 0.000 0.262 382 W C 1.390 177.945 176.519 0.059 0.000 1.241 382 W CA 0.717 58.134 57.345 0.121 0.000 1.232 382 W CB 0.182 29.741 29.460 0.164 0.000 1.124 382 W HN -0.030 nan 8.180 nan 0.000 0.597 383 K N -0.436 120.071 120.400 0.178 0.000 2.372 383 K HA 0.255 4.573 4.320 -0.004 0.000 0.200 383 K C 1.253 177.884 176.600 0.052 0.000 1.022 383 K CA 0.500 56.857 56.287 0.116 0.000 1.125 383 K CB 0.479 33.033 32.500 0.090 0.000 0.855 383 K HN 0.017 nan 8.250 nan 0.000 0.524 384 G N 2.110 110.911 108.800 0.003 0.000 2.176 384 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.252 384 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.252 384 G C -0.049 174.826 174.900 -0.043 0.000 1.024 384 G CA 0.032 45.116 45.100 -0.026 0.000 0.755 384 G HN 0.275 nan 8.290 nan 0.000 0.507 385 I N 0.123 120.655 120.570 -0.063 0.000 2.406 385 I HA 0.369 4.537 4.170 -0.004 0.000 0.290 385 I C 0.291 176.346 176.117 -0.102 0.000 0.999 385 I CA -0.765 60.502 61.300 -0.055 0.000 1.124 385 I CB 1.884 39.876 38.000 -0.013 0.000 1.289 385 I HN 0.180 nan 8.210 nan 0.000 0.441 386 E N 5.897 126.037 120.200 -0.101 0.000 2.227 386 E HA 0.348 4.696 4.350 -0.004 0.000 0.282 386 E C -1.442 175.078 176.600 -0.134 0.000 1.015 386 E CA -0.827 55.498 56.400 -0.124 0.000 0.823 386 E CB 1.571 31.205 29.700 -0.110 0.000 1.081 386 E HN 0.361 nan 8.360 nan 0.000 0.396 387 L N 5.848 126.984 121.223 -0.146 0.000 2.287 387 L HA 0.421 4.759 4.340 -0.004 0.000 0.287 387 L C -1.447 175.321 176.870 -0.170 0.000 1.022 387 L CA -0.200 54.541 54.840 -0.165 0.000 0.814 387 L CB 0.704 42.676 42.059 -0.146 0.000 1.217 387 L HN 0.671 nan 8.230 nan 0.000 0.420 388 C N 2.274 121.450 119.300 -0.207 0.000 3.044 388 C HA 0.821 5.279 4.460 -0.004 0.000 0.315 388 C C 1.082 175.938 174.990 -0.225 0.000 1.320 388 C CA -0.129 58.777 59.018 -0.186 0.000 1.582 388 C CB 1.358 28.997 27.740 -0.168 0.000 2.039 388 C HN 1.099 nan 8.230 nan 0.000 0.466 389 G N 0.426 109.122 108.800 -0.174 0.000 2.160 389 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.251 389 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.251 389 G C -0.157 174.662 174.900 -0.136 0.000 1.008 389 G CA 0.310 45.309 45.100 -0.168 0.000 0.724 389 G HN 0.873 nan 8.290 nan 0.000 0.514 390 V N 1.858 121.704 119.914 -0.113 0.000 2.397 390 V HA 0.389 4.506 4.120 -0.004 0.000 0.262 390 V C 1.559 177.635 176.094 -0.030 0.000 1.047 390 V CA 0.911 63.167 62.300 -0.073 0.000 1.003 390 V CB 1.061 32.833 31.823 -0.085 0.000 1.037 390 V HN 0.808 nan 8.190 nan 0.000 0.480 391 S N 4.127 119.839 115.700 0.021 0.000 2.517 391 S HA 0.258 4.726 4.470 -0.004 0.000 0.214 391 S C -0.079 174.617 174.600 0.160 0.000 0.991 391 S CA -0.095 58.142 58.200 0.061 0.000 0.906 391 S CB 0.126 63.360 63.200 0.056 0.000 0.789 391 S HN 0.554 nan 8.310 nan 0.000 0.513 392 F N 1.627 121.561 119.950 -0.028 0.000 2.605 392 F HA 0.530 5.055 4.527 -0.004 0.000 0.320 392 F C -2.137 173.641 175.800 -0.038 0.000 1.159 392 F CA -1.011 56.974 58.000 -0.026 0.000 0.999 392 F CB 1.758 40.747 39.000 -0.018 0.000 1.258 392 F HN -0.035 nan 8.300 nan 0.000 0.464 393 D N 6.228 126.134 120.400 -0.824 0.000 2.462 393 D HA 0.159 4.797 4.640 -0.004 0.000 0.245 393 D C 0.601 176.296 176.300 -1.009 0.000 1.122 393 D CA -0.298 53.292 54.000 -0.682 0.000 0.864 393 D CB 1.733 42.288 40.800 -0.408 0.000 1.098 393 D HN 0.678 nan 8.370 nan 0.000 0.541 394 L N 5.173 125.877 121.223 -0.866 0.000 2.079 394 L HA -0.114 4.223 4.340 -0.004 0.000 0.210 394 L C 1.856 178.468 176.870 -0.430 0.000 1.081 394 L CA 1.528 56.009 54.840 -0.599 0.000 0.752 394 L CB -0.601 41.406 42.059 -0.086 0.000 0.896 394 L HN 0.533 nan 8.230 nan 0.000 0.433 395 L N -0.889 119.902 121.223 -0.720 0.000 2.017 395 L HA -0.187 4.151 4.340 -0.004 0.000 0.208 395 L C 2.272 178.955 176.870 -0.312 0.000 1.073 395 L CA 1.893 56.259 54.840 -0.790 0.000 0.745 395 L CB -0.647 40.631 42.059 -1.301 0.000 0.894 395 L HN 0.283 nan 8.230 nan 0.000 0.432 396 L N -0.631 120.405 121.223 -0.311 0.000 2.141 396 L HA -0.138 4.200 4.340 -0.004 0.000 0.209 396 L C 2.663 179.537 176.870 0.007 0.000 1.094 396 L CA 0.984 55.761 54.840 -0.106 0.000 0.763 396 L CB -0.967 41.007 42.059 -0.143 0.000 0.908 396 L HN 0.406 nan 8.230 nan 0.000 0.437 397 A N 0.259 123.020 122.820 -0.099 0.000 1.873 397 A HA -0.146 4.171 4.320 -0.004 0.000 0.215 397 A C 2.566 180.319 177.584 0.282 0.000 1.186 397 A CA 1.685 53.780 52.037 0.098 0.000 0.616 397 A CB -0.693 18.371 19.000 0.106 0.000 0.823 397 A HN 0.373 nan 8.150 nan 0.000 0.442 398 A N -1.402 121.585 122.820 0.279 0.000 1.902 398 A HA -0.135 4.182 4.320 -0.004 0.000 0.217 398 A C 2.153 179.910 177.584 0.288 0.000 1.181 398 A CA 1.779 54.064 52.037 0.414 0.000 0.623 398 A CB -0.907 18.311 19.000 0.363 0.000 0.818 398 A HN 0.755 nan 8.150 nan 0.000 0.443 399 Y N 0.667 121.022 120.300 0.092 0.000 2.128 399 Y HA -0.203 4.344 4.550 -0.005 0.000 0.284 399 Y C 1.939 177.883 175.900 0.073 0.000 1.154 399 Y CA 1.913 60.053 58.100 0.067 0.000 1.149 399 Y CB -0.397 38.073 38.460 0.015 0.000 0.976 399 Y HN 0.223 nan 8.280 nan 0.000 0.505 400 L N -0.726 120.500 121.223 0.005 0.000 2.093 400 L HA -0.225 4.112 4.340 -0.004 0.000 0.208 400 L C 2.492 179.329 176.870 -0.056 0.000 1.085 400 L CA 1.047 55.825 54.840 -0.103 0.000 0.755 400 L CB -0.609 41.459 42.059 0.015 0.000 0.904 400 L HN 0.284 nan 8.230 nan 0.000 0.435 401 L N -0.818 120.434 121.223 0.048 0.000 2.083 401 L HA -0.109 4.229 4.340 -0.004 0.000 0.209 401 L C 0.295 177.227 176.870 0.103 0.000 1.083 401 L CA 0.989 55.865 54.840 0.060 0.000 0.752 401 L CB -0.072 42.027 42.059 0.068 0.000 0.899 401 L HN 0.271 nan 8.230 nan 0.000 0.433 402 D N -2.414 118.039 120.400 0.089 0.000 2.362 402 D HA 0.140 4.778 4.640 -0.004 0.000 0.228 402 D C -2.125 174.224 176.300 0.081 0.000 1.326 402 D CA -1.132 52.945 54.000 0.128 0.000 0.927 402 D CB 1.141 42.019 40.800 0.129 0.000 1.501 402 D HN -0.252 nan 8.370 nan 0.000 0.519 403 P HA -0.055 nan 4.420 nan 0.000 0.219 403 P C 1.121 178.499 177.300 0.130 0.000 1.146 403 P CA 1.121 64.232 63.100 0.017 0.000 0.808 403 P CB 0.334 31.949 31.700 -0.143 0.000 0.779 404 A N -0.636 122.248 122.820 0.107 0.000 2.119 404 A HA -0.185 4.133 4.320 -0.004 0.000 0.217 404 A C 2.284 179.927 177.584 0.098 0.000 1.153 404 A CA 1.186 53.283 52.037 0.101 0.000 0.692 404 A CB -1.042 18.016 19.000 0.096 0.000 0.799 404 A HN 0.075 nan 8.150 nan 0.000 0.458 405 Q N -0.401 119.465 119.800 0.109 0.000 2.291 405 Q HA 0.078 4.416 4.340 -0.004 0.000 0.205 405 Q C 1.256 177.327 176.000 0.119 0.000 0.970 405 Q CA 1.113 56.978 55.803 0.104 0.000 0.876 405 Q CB -0.658 28.150 28.738 0.117 0.000 0.935 405 Q HN 0.992 nan 8.270 nan 0.000 0.455 406 G N -0.313 108.574 108.800 0.144 0.000 2.221 406 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.265 406 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.265 406 G C -0.216 174.777 174.900 0.155 0.000 1.041 406 G CA 0.258 45.444 45.100 0.142 0.000 0.807 406 G HN 0.268 nan 8.290 nan 0.000 0.502 407 V N 1.315 121.343 119.914 0.190 0.000 2.509 407 V HA 0.292 4.410 4.120 -0.004 0.000 0.297 407 V C 1.068 177.314 176.094 0.254 0.000 1.014 407 V CA 1.304 63.739 62.300 0.224 0.000 1.127 407 V CB 1.032 33.020 31.823 0.275 0.000 0.925 407 V HN 0.657 nan 8.190 nan 0.000 0.480 408 D N 1.953 122.506 120.400 0.256 0.000 2.582 408 D HA 0.178 4.816 4.640 -0.004 0.000 0.246 408 D C -0.272 176.219 176.300 0.318 0.000 1.334 408 D CA -0.239 53.936 54.000 0.292 0.000 0.805 408 D CB 0.422 41.328 40.800 0.177 0.000 1.087 408 D HN 0.643 nan 8.370 nan 0.000 0.499 409 D N -1.768 118.738 120.400 0.176 0.000 2.648 409 D HA 0.063 4.700 4.640 -0.004 0.000 0.244 409 D C 0.836 176.719 176.300 -0.696 0.000 1.244 409 D CA -0.801 53.018 54.000 -0.302 0.000 0.772 409 D CB 1.258 42.010 40.800 -0.080 0.000 1.379 409 D HN -0.237 nan 8.370 nan 0.000 0.428 410 V N 0.946 120.225 119.914 -1.059 0.000 2.324 410 V HA -0.229 3.888 4.120 -0.004 0.000 0.250 410 V C 2.633 178.591 176.094 -0.227 0.000 1.060 410 V CA 2.921 64.795 62.300 -0.709 0.000 1.042 410 V CB -1.130 30.393 31.823 -0.501 0.000 0.650 410 V HN 0.800 nan 8.190 nan 0.000 0.450 411 A N -0.091 122.659 122.820 -0.117 0.000 1.908 411 A HA -0.157 4.161 4.320 -0.004 0.000 0.218 411 A C 2.426 180.044 177.584 0.057 0.000 1.181 411 A CA 2.234 54.282 52.037 0.018 0.000 0.627 411 A CB -0.784 18.242 19.000 0.043 0.000 0.818 411 A HN 0.603 nan 8.150 nan 0.000 0.445 412 A N -0.378 122.471 122.820 0.047 0.000 1.930 412 A HA 0.211 4.528 4.320 -0.004 0.000 0.217 412 A C 2.469 180.147 177.584 0.157 0.000 1.175 412 A CA 1.947 54.045 52.037 0.102 0.000 0.627 412 A CB -0.878 18.190 19.000 0.113 0.000 0.815 412 A HN 1.015 nan 8.150 nan 0.000 0.443 413 A N -0.150 122.769 122.820 0.164 0.000 1.898 413 A HA 0.231 4.548 4.320 -0.004 0.000 0.216 413 A C 2.481 180.252 177.584 0.312 0.000 1.181 413 A CA 1.839 54.033 52.037 0.263 0.000 0.620 413 A CB -0.944 18.177 19.000 0.202 0.000 0.819 413 A HN 1.000 nan 8.150 nan 0.000 0.442 414 A N -0.319 122.612 122.820 0.186 0.000 1.933 414 A HA -0.146 4.172 4.320 -0.004 0.000 0.218 414 A C 2.087 179.833 177.584 0.271 0.000 1.175 414 A CA 1.881 54.054 52.037 0.226 0.000 0.628 414 A CB -0.431 18.685 19.000 0.192 0.000 0.814 414 A HN 0.514 nan 8.150 nan 0.000 0.444 415 K N -0.787 119.737 120.400 0.207 0.000 2.280 415 K HA -0.071 4.246 4.320 -0.004 0.000 0.202 415 K C 1.879 178.565 176.600 0.142 0.000 1.047 415 K CA 1.337 57.720 56.287 0.159 0.000 0.942 415 K CB -0.246 32.323 32.500 0.116 0.000 0.739 415 K HN 0.554 nan 8.250 nan 0.000 0.457 416 M N 0.205 119.909 119.600 0.173 0.000 2.279 416 M HA -0.130 4.348 4.480 -0.004 0.000 0.264 416 M C 0.979 177.313 176.300 0.057 0.000 1.062 416 M CA 1.347 56.713 55.300 0.109 0.000 1.099 416 M CB 0.204 32.887 32.600 0.139 0.000 1.394 416 M HN -0.129 nan 8.290 nan 0.000 0.426 417 K N 0.469 120.945 120.400 0.126 0.000 2.576 417 K HA 0.135 4.453 4.320 -0.004 0.000 0.209 417 K C -0.001 176.681 176.600 0.135 0.000 1.049 417 K CA 0.102 56.447 56.287 0.096 0.000 1.140 417 K CB 0.615 33.200 32.500 0.140 0.000 0.871 417 K HN 0.237 nan 8.250 nan 0.000 0.479 418 Q N -0.982 118.891 119.800 0.122 0.000 2.480 418 Q HA -0.267 4.071 4.340 -0.004 0.000 0.265 418 Q C -0.664 175.420 176.000 0.140 0.000 1.072 418 Q CA 0.946 56.810 55.803 0.102 0.000 1.018 418 Q CB -2.977 25.797 28.738 0.060 0.000 1.433 418 Q HN 0.517 nan 8.270 nan 0.000 0.513 419 Y N 0.088 120.430 120.300 0.070 0.000 2.331 419 Y HA 0.341 4.892 4.550 0.001 0.000 0.338 419 Y C 0.798 176.734 175.900 0.060 0.000 0.976 419 Y CA -0.277 57.865 58.100 0.070 0.000 1.137 419 Y CB 0.919 39.436 38.460 0.095 0.000 1.172 419 Y HN 0.025 nan 8.280 nan 0.000 0.478 420 E N 3.676 123.819 120.200 -0.095 0.000 2.758 420 E HA 0.234 4.582 4.350 -0.004 0.000 0.215 420 E C 0.233 176.786 176.600 -0.078 0.000 0.985 420 E CA -0.135 56.260 56.400 -0.008 0.000 1.102 420 E CB 0.848 30.543 29.700 -0.009 0.000 1.042 420 E HN 0.660 nan 8.360 nan 0.000 0.480 421 A N 1.338 123.992 122.820 -0.277 0.000 2.543 421 A HA 0.291 4.608 4.320 -0.004 0.000 0.258 421 A C -0.001 177.636 177.584 0.088 0.000 1.391 421 A CA 0.068 52.009 52.037 -0.159 0.000 1.066 421 A CB 0.026 18.824 19.000 -0.337 0.000 0.972 421 A HN 0.104 nan 8.150 nan 0.000 0.560 422 V N -0.394 119.599 119.914 0.132 0.000 3.000 422 V HA 0.448 4.566 4.120 -0.004 0.000 0.300 422 V C -0.950 175.216 176.094 0.119 0.000 1.251 422 V CA -1.013 61.379 62.300 0.153 0.000 0.972 422 V CB 1.995 33.928 31.823 0.185 0.000 1.065 422 V HN 0.663 nan 8.190 nan 0.000 0.431 423 R N 5.121 125.703 120.500 0.137 0.000 2.500 423 R HA 0.545 4.882 4.340 -0.004 0.000 0.275 423 R C -2.565 173.791 176.300 0.093 0.000 1.051 423 R CA -1.627 54.512 56.100 0.066 0.000 1.088 423 R CB 0.875 31.151 30.300 -0.040 0.000 1.063 423 R HN 0.489 nan 8.270 nan 0.000 0.511 424 P HA 0.020 nan 4.420 nan 0.000 0.275 424 P C -0.298 176.998 177.300 -0.007 0.000 1.228 424 P CA -0.148 62.969 63.100 0.029 0.000 0.786 424 P CB 0.647 32.356 31.700 0.014 0.000 0.927 425 D N 1.380 121.825 120.400 0.075 0.000 2.149 425 D HA -0.193 4.445 4.640 -0.004 0.000 0.198 425 D C 1.550 177.883 176.300 0.055 0.000 0.990 425 D CA 1.389 55.462 54.000 0.123 0.000 0.839 425 D CB -0.171 40.821 40.800 0.319 0.000 0.948 425 D HN 0.600 nan 8.370 nan 0.000 0.460 426 E N 0.390 120.627 120.200 0.061 0.000 2.153 426 E HA -0.157 4.191 4.350 -0.004 0.000 0.194 426 E C 1.934 178.519 176.600 -0.025 0.000 0.988 426 E CA 0.977 57.406 56.400 0.048 0.000 0.811 426 E CB 0.049 29.776 29.700 0.044 0.000 0.746 426 E HN 0.189 nan 8.360 nan 0.000 0.466 427 A N 0.140 122.912 122.820 -0.080 0.000 1.969 427 A HA -0.096 4.222 4.320 -0.004 0.000 0.218 427 A C 2.278 179.738 177.584 -0.205 0.000 1.169 427 A CA 1.223 53.191 52.037 -0.115 0.000 0.635 427 A CB -0.232 18.704 19.000 -0.107 0.000 0.810 427 A HN 0.215 nan 8.150 nan 0.000 0.445 428 V N -1.980 117.705 119.914 -0.381 0.000 2.379 428 V HA -0.159 3.959 4.120 -0.004 0.000 0.243 428 V C 2.100 177.886 176.094 -0.513 0.000 1.035 428 V CA 1.498 63.434 62.300 -0.607 0.000 1.035 428 V CB -0.904 30.195 31.823 -1.208 0.000 0.673 428 V HN 0.696 nan 8.190 nan 0.000 0.457 429 Y N 0.333 120.572 120.300 -0.101 0.000 2.497 429 Y HA 0.503 5.051 4.550 -0.003 0.000 0.265 429 Y C 1.553 177.435 175.900 -0.030 0.000 1.111 429 Y CA 0.449 58.521 58.100 -0.047 0.000 1.288 429 Y CB 0.205 38.655 38.460 -0.017 0.000 1.082 429 Y HN 0.369 nan 8.280 nan 0.000 0.536 430 G N 1.569 110.415 108.800 0.076 0.000 2.698 430 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.225 430 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.225 430 G C -0.886 174.054 174.900 0.067 0.000 1.345 430 G CA -0.373 44.757 45.100 0.050 0.000 0.871 430 G HN 0.339 nan 8.290 nan 0.000 0.540 431 K N -0.702 119.725 120.400 0.044 0.000 2.444 431 K HA 0.798 5.116 4.320 -0.004 0.000 0.252 431 K C 1.189 177.806 176.600 0.029 0.000 0.993 431 K CA 0.042 56.353 56.287 0.040 0.000 0.847 431 K CB 1.657 34.177 32.500 0.032 0.000 1.340 431 K HN 2.504 nan 8.250 nan 0.000 0.446 432 G N 1.061 109.876 108.800 0.024 0.000 2.672 432 G HA2 -0.471 3.487 3.960 -0.004 0.000 0.332 432 G HA3 -0.471 3.487 3.960 -0.004 0.000 0.332 432 G C 0.966 175.873 174.900 0.012 0.000 1.213 432 G CA 1.328 46.437 45.100 0.016 0.000 0.980 432 G HN 1.078 nan 8.290 nan 0.000 0.548 433 A N -0.479 122.348 122.820 0.011 0.000 2.095 433 A HA 0.417 4.735 4.320 -0.004 0.000 0.212 433 A C 1.955 179.547 177.584 0.012 0.000 1.162 433 A CA 1.866 53.908 52.037 0.009 0.000 0.753 433 A CB -0.057 18.946 19.000 0.006 0.000 0.840 433 A HN 0.593 nan 8.150 nan 0.000 0.468 434 K N 0.229 120.638 120.400 0.015 0.000 2.522 434 K HA 0.056 4.373 4.320 -0.004 0.000 0.194 434 K C 0.747 177.364 176.600 0.027 0.000 1.026 434 K CA -0.255 56.042 56.287 0.017 0.000 1.119 434 K CB -0.166 32.342 32.500 0.014 0.000 0.856 434 K HN 0.429 nan 8.250 nan 0.000 0.513 435 R N 0.233 120.752 120.500 0.032 0.000 2.582 435 R HA 0.361 4.698 4.340 -0.004 0.000 0.271 435 R C -1.207 175.125 176.300 0.053 0.000 1.078 435 R CA 0.210 56.341 56.100 0.053 0.000 1.127 435 R CB 0.912 31.238 30.300 0.043 0.000 1.038 435 R HN 0.160 nan 8.270 nan 0.000 0.500 436 A N 2.288 125.163 122.820 0.091 0.000 2.581 436 A HA 0.273 4.591 4.320 -0.004 0.000 0.294 436 A C -1.559 176.128 177.584 0.172 0.000 1.035 436 A CA -0.799 51.290 52.037 0.087 0.000 0.684 436 A CB 1.004 20.039 19.000 0.058 0.000 1.282 436 A HN 0.444 nan 8.150 nan 0.000 0.417 437 V N 2.857 122.855 119.914 0.140 0.000 2.455 437 V HA 0.353 4.470 4.120 -0.004 0.000 0.273 437 V C -1.649 174.536 176.094 0.151 0.000 1.045 437 V CA -0.628 61.801 62.300 0.215 0.000 0.976 437 V CB 0.462 32.362 31.823 0.129 0.000 0.993 437 V HN 0.826 nan 8.190 nan 0.000 0.475 438 P HA 0.153 nan 4.420 nan 0.000 0.272 438 P C -0.435 176.886 177.300 0.035 0.000 1.254 438 P CA -0.500 62.624 63.100 0.040 0.000 0.795 438 P CB 0.389 32.068 31.700 -0.036 0.000 1.022 439 D N -0.094 120.310 120.400 0.006 0.000 2.382 439 D HA -0.032 4.605 4.640 -0.004 0.000 0.240 439 D C 1.304 177.594 176.300 -0.016 0.000 1.146 439 D CA 0.010 54.012 54.000 0.003 0.000 0.897 439 D CB 0.281 41.078 40.800 -0.005 0.000 1.197 439 D HN 0.467 nan 8.370 nan 0.000 0.432 440 E N 1.143 121.335 120.200 -0.015 0.000 2.108 440 E HA -0.216 4.131 4.350 -0.004 0.000 0.203 440 E C -0.947 175.562 176.600 -0.151 0.000 1.022 440 E CA 1.460 57.817 56.400 -0.071 0.000 0.823 440 E CB -0.377 29.311 29.700 -0.021 0.000 0.744 440 E HN 0.289 nan 8.360 nan 0.000 0.456 441 P HA -0.175 nan 4.420 nan 0.000 0.215 441 P C 1.485 178.749 177.300 -0.060 0.000 1.157 441 P CA 1.312 64.380 63.100 -0.053 0.000 0.874 441 P CB 0.033 31.718 31.700 -0.025 0.000 0.790 442 V N -0.654 119.223 119.914 -0.062 0.000 2.307 442 V HA -0.201 3.917 4.120 -0.004 0.000 0.245 442 V C 2.405 178.448 176.094 -0.085 0.000 1.045 442 V CA 1.531 63.791 62.300 -0.067 0.000 1.024 442 V CB -1.288 30.490 31.823 -0.075 0.000 0.651 442 V HN 0.046 nan 8.190 nan 0.000 0.449 443 L N 1.152 122.320 121.223 -0.091 0.000 1.989 443 L HA -0.113 4.224 4.340 -0.004 0.000 0.211 443 L C 2.473 179.241 176.870 -0.169 0.000 1.071 443 L CA 2.509 57.322 54.840 -0.046 0.000 0.749 443 L CB -1.047 41.026 42.059 0.023 0.000 0.890 443 L HN 0.210 nan 8.230 nan 0.000 0.431 444 A N -0.564 121.950 122.820 -0.509 0.000 1.883 444 A HA -0.315 4.003 4.320 -0.004 0.000 0.217 444 A C 2.334 179.534 177.584 -0.639 0.000 1.186 444 A CA 2.008 53.471 52.037 -0.957 0.000 0.624 444 A CB -0.899 17.356 19.000 -1.243 0.000 0.822 444 A HN 0.683 nan 8.150 nan 0.000 0.444 445 E N -1.334 118.669 120.200 -0.328 0.000 2.110 445 E HA -0.285 4.063 4.350 -0.004 0.000 0.193 445 E C 1.887 178.421 176.600 -0.111 0.000 0.988 445 E CA 1.484 57.777 56.400 -0.179 0.000 0.804 445 E CB -0.285 29.473 29.700 0.097 0.000 0.745 445 E HN 0.771 nan 8.360 nan 0.000 0.458 446 H N 0.579 119.554 119.070 -0.157 0.000 2.321 446 H HA -0.052 4.500 4.556 -0.005 0.000 0.300 446 H C 1.940 177.224 175.328 -0.074 0.000 1.087 446 H CA 2.002 57.984 56.048 -0.111 0.000 1.319 446 H CB -0.269 29.407 29.762 -0.144 0.000 1.379 446 H HN 0.181 nan 8.280 nan 0.000 0.501 447 L N -0.586 120.541 121.223 -0.159 0.000 2.083 447 L HA -0.138 4.199 4.340 -0.004 0.000 0.209 447 L C 2.525 179.309 176.870 -0.143 0.000 1.083 447 L CA 1.029 55.786 54.840 -0.138 0.000 0.752 447 L CB -0.482 41.625 42.059 0.081 0.000 0.899 447 L HN 0.214 nan 8.230 nan 0.000 0.433 448 V N -0.136 119.652 119.914 -0.209 0.000 2.358 448 V HA -0.232 3.886 4.120 -0.004 0.000 0.246 448 V C 2.613 178.644 176.094 -0.105 0.000 1.047 448 V CA 1.576 63.750 62.300 -0.211 0.000 1.035 448 V CB -0.547 30.986 31.823 -0.483 0.000 0.658 448 V HN 0.401 nan 8.190 nan 0.000 0.452 449 R N -0.127 120.318 120.500 -0.091 0.000 2.120 449 R HA -0.145 4.193 4.340 -0.004 0.000 0.234 449 R C 2.384 178.672 176.300 -0.019 0.000 1.123 449 R CA 1.328 57.428 56.100 0.000 0.000 0.975 449 R CB -0.224 30.101 30.300 0.041 0.000 0.866 449 R HN 0.501 nan 8.270 nan 0.000 0.446 450 K N 0.065 120.384 120.400 -0.136 0.000 2.057 450 K HA -0.042 4.275 4.320 -0.004 0.000 0.206 450 K C 2.122 178.690 176.600 -0.052 0.000 1.050 450 K CA 1.278 57.478 56.287 -0.144 0.000 0.935 450 K CB -0.085 32.257 32.500 -0.263 0.000 0.715 450 K HN 0.114 nan 8.250 nan 0.000 0.439 451 A N 1.475 124.280 122.820 -0.025 0.000 1.933 451 A HA -0.105 4.213 4.320 -0.004 0.000 0.218 451 A C 2.349 179.981 177.584 0.080 0.000 1.175 451 A CA 1.801 53.862 52.037 0.040 0.000 0.628 451 A CB -0.661 18.356 19.000 0.029 0.000 0.814 451 A HN 0.328 nan 8.150 nan 0.000 0.444 452 A N -0.117 122.738 122.820 0.058 0.000 1.902 452 A HA 0.179 4.496 4.320 -0.004 0.000 0.217 452 A C 2.495 180.142 177.584 0.105 0.000 1.181 452 A CA 2.003 54.112 52.037 0.121 0.000 0.623 452 A CB -0.970 18.109 19.000 0.131 0.000 0.818 452 A HN 1.014 nan 8.150 nan 0.000 0.443 453 A N 0.038 122.843 122.820 -0.025 0.000 1.877 453 A HA -0.087 4.230 4.320 -0.004 0.000 0.216 453 A C 2.115 179.578 177.584 -0.201 0.000 1.186 453 A CA 1.536 53.362 52.037 -0.352 0.000 0.620 453 A CB -0.628 18.195 19.000 -0.296 0.000 0.822 453 A HN 0.494 nan 8.150 nan 0.000 0.443 454 I N -1.767 118.792 120.570 -0.018 0.000 2.226 454 I HA -0.293 3.875 4.170 -0.004 0.000 0.245 454 I C 2.532 178.732 176.117 0.138 0.000 1.100 454 I CA 1.464 62.815 61.300 0.085 0.000 1.374 454 I CB -0.358 37.743 38.000 0.169 0.000 1.057 454 I HN 0.708 nan 8.210 nan 0.000 0.413 455 W N 2.135 123.417 121.300 -0.029 0.000 2.338 455 W HA -0.288 4.367 4.660 -0.009 0.000 0.304 455 W C 2.420 178.907 176.519 -0.054 0.000 1.212 455 W CA 2.088 59.420 57.345 -0.021 0.000 1.264 455 W CB 0.015 29.481 29.460 0.010 0.000 1.142 455 W HN 0.182 nan 8.180 nan 0.000 0.512 456 E N 0.613 120.838 120.200 0.042 0.000 2.107 456 E HA -0.157 4.191 4.350 -0.004 0.000 0.191 456 E C 2.157 178.689 176.600 -0.113 0.000 0.982 456 E CA 1.544 57.905 56.400 -0.065 0.000 0.809 456 E CB -0.855 28.846 29.700 0.002 0.000 0.756 456 E HN 0.338 nan 8.360 nan 0.000 0.459 457 L N 0.467 121.618 121.223 -0.119 0.000 2.418 457 L HA 0.108 4.446 4.340 -0.004 0.000 0.218 457 L C 2.420 179.279 176.870 -0.018 0.000 1.125 457 L CA 0.636 55.476 54.840 0.000 0.000 0.835 457 L CB -0.347 41.711 42.059 -0.002 0.000 0.953 457 L HN 0.244 nan 8.230 nan 0.000 0.454 458 E N 1.089 121.118 120.200 -0.285 0.000 2.033 458 E HA -0.335 4.012 4.350 -0.004 0.000 0.199 458 E C 2.287 178.578 176.600 -0.515 0.000 1.011 458 E CA 1.721 57.642 56.400 -0.799 0.000 0.815 458 E CB 0.067 29.242 29.700 -0.876 0.000 0.755 458 E HN 0.185 nan 8.360 nan 0.000 0.451 459 R N 0.637 120.941 120.500 -0.328 0.000 2.080 459 R HA -0.090 4.247 4.340 -0.004 0.000 0.236 459 R C -0.837 175.412 176.300 -0.085 0.000 1.137 459 R CA 2.164 58.140 56.100 -0.205 0.000 0.943 459 R CB -1.523 28.666 30.300 -0.185 0.000 0.846 459 R HN 0.259 nan 8.270 nan 0.000 0.431 460 P HA -0.095 nan 4.420 nan 0.000 0.215 460 P C 0.982 178.290 177.300 0.013 0.000 1.153 460 P CA 1.316 64.419 63.100 0.005 0.000 0.853 460 P CB -0.156 31.570 31.700 0.043 0.000 0.788 461 F N -1.091 118.844 119.950 -0.024 0.000 2.146 461 F HA -0.093 4.430 4.527 -0.006 0.000 0.298 461 F C 2.274 178.112 175.800 0.063 0.000 1.096 461 F CA 1.239 59.282 58.000 0.072 0.000 1.275 461 F CB -1.174 37.970 39.000 0.241 0.000 1.008 461 F HN -0.208 nan 8.300 nan 0.000 0.480 462 L N -0.502 120.817 121.223 0.160 0.000 2.083 462 L HA -0.228 4.110 4.340 -0.004 0.000 0.209 462 L C 2.005 178.896 176.870 0.034 0.000 1.083 462 L CA 1.171 56.064 54.840 0.089 0.000 0.752 462 L CB -0.624 41.414 42.059 -0.035 0.000 0.899 462 L HN 0.063 nan 8.230 nan 0.000 0.433 463 D N -0.269 120.129 120.400 -0.004 0.000 2.117 463 D HA -0.217 4.421 4.640 -0.004 0.000 0.197 463 D C 2.047 178.332 176.300 -0.025 0.000 0.987 463 D CA 1.132 55.118 54.000 -0.023 0.000 0.829 463 D CB 0.051 40.828 40.800 -0.038 0.000 0.961 463 D HN 0.354 nan 8.370 nan 0.000 0.460 464 E N 0.123 120.299 120.200 -0.040 0.000 2.107 464 E HA -0.093 4.255 4.350 -0.004 0.000 0.191 464 E C 2.262 178.844 176.600 -0.029 0.000 0.982 464 E CA 0.291 56.656 56.400 -0.059 0.000 0.809 464 E CB -0.025 29.600 29.700 -0.126 0.000 0.756 464 E HN 0.194 nan 8.360 nan 0.000 0.459 465 L N 0.422 121.653 121.223 0.013 0.000 2.046 465 L HA -0.190 4.148 4.340 -0.004 0.000 0.208 465 L C 2.808 179.682 176.870 0.007 0.000 1.077 465 L CA 1.206 56.066 54.840 0.034 0.000 0.747 465 L CB -0.321 41.798 42.059 0.099 0.000 0.896 465 L HN 0.081 nan 8.230 nan 0.000 0.432 466 R N 0.462 120.965 120.500 0.005 0.000 2.073 466 R HA -0.136 4.201 4.340 -0.004 0.000 0.234 466 R C 2.369 178.652 176.300 -0.028 0.000 1.134 466 R CA 1.553 57.647 56.100 -0.010 0.000 0.952 466 R CB -0.252 30.043 30.300 -0.009 0.000 0.850 466 R HN 0.179 nan 8.270 nan 0.000 0.433 467 R N -0.172 120.310 120.500 -0.029 0.000 2.127 467 R HA -0.058 4.279 4.340 -0.004 0.000 0.238 467 R C 1.250 177.524 176.300 -0.044 0.000 1.134 467 R CA 1.482 57.562 56.100 -0.033 0.000 0.975 467 R CB -0.333 29.949 30.300 -0.030 0.000 0.865 467 R HN 0.263 nan 8.270 nan 0.000 0.447 468 N N 0.688 119.356 118.700 -0.054 0.000 2.461 468 N HA -0.042 4.695 4.740 -0.004 0.000 0.188 468 N C -0.464 174.987 175.510 -0.099 0.000 1.134 468 N CA 0.369 53.371 53.050 -0.080 0.000 0.878 468 N CB 0.242 38.675 38.487 -0.090 0.000 0.972 468 N HN 0.190 nan 8.380 nan 0.000 0.456 469 E N -0.695 119.445 120.200 -0.101 0.000 2.637 469 E HA -0.262 4.086 4.350 -0.004 0.000 0.265 469 E C -0.248 176.290 176.600 -0.103 0.000 1.073 469 E CA 0.286 56.587 56.400 -0.165 0.000 0.778 469 E CB -1.532 27.951 29.700 -0.363 0.000 1.362 469 E HN 0.522 nan 8.360 nan 0.000 0.413 470 Q N -0.468 119.318 119.800 -0.022 0.000 2.159 470 Q HA -0.006 4.331 4.340 -0.004 0.000 0.217 470 Q C 1.325 177.355 176.000 0.050 0.000 0.818 470 Q CA 0.241 56.065 55.803 0.035 0.000 1.008 470 Q CB 0.490 29.243 28.738 0.025 0.000 1.148 470 Q HN 0.367 nan 8.270 nan 0.000 0.491 471 D N 1.090 121.512 120.400 0.037 0.000 2.117 471 D HA -0.215 4.422 4.640 -0.004 0.000 0.197 471 D C 1.521 177.854 176.300 0.056 0.000 0.987 471 D CA 1.023 55.054 54.000 0.051 0.000 0.829 471 D CB -0.099 40.721 40.800 0.034 0.000 0.961 471 D HN 0.175 nan 8.370 nan 0.000 0.460 472 R N -0.258 120.274 120.500 0.053 0.000 2.115 472 R HA 0.017 4.354 4.340 -0.004 0.000 0.226 472 R C 2.477 178.810 176.300 0.056 0.000 1.100 472 R CA 0.334 56.466 56.100 0.053 0.000 0.980 472 R CB -0.378 29.957 30.300 0.059 0.000 0.875 472 R HN 0.141 nan 8.270 nan 0.000 0.445 473 L N 1.099 122.364 121.223 0.070 0.000 2.042 473 L HA -0.158 4.180 4.340 -0.004 0.000 0.210 473 L C 1.974 178.873 176.870 0.049 0.000 1.076 473 L CA 1.540 56.416 54.840 0.060 0.000 0.749 473 L CB -0.428 41.673 42.059 0.070 0.000 0.893 473 L HN 0.140 nan 8.230 nan 0.000 0.432 474 L N -1.713 119.543 121.223 0.055 0.000 2.034 474 L HA -0.055 4.283 4.340 -0.004 0.000 0.203 474 L C 2.256 179.146 176.870 0.033 0.000 1.074 474 L CA 1.682 56.550 54.840 0.047 0.000 0.748 474 L CB -0.584 41.518 42.059 0.072 0.000 0.905 474 L HN 0.041 nan 8.230 nan 0.000 0.439 475 V N -0.251 119.690 119.914 0.045 0.000 2.453 475 V HA -0.173 3.944 4.120 -0.004 0.000 0.247 475 V C 2.163 178.267 176.094 0.018 0.000 1.048 475 V CA 1.960 64.281 62.300 0.035 0.000 1.049 475 V CB -0.627 31.223 31.823 0.045 0.000 0.672 475 V HN 0.511 nan 8.190 nan 0.000 0.457 476 E N -1.145 119.067 120.200 0.020 0.000 2.460 476 E HA 0.126 4.473 4.350 -0.004 0.000 0.200 476 E C 1.518 178.122 176.600 0.006 0.000 1.011 476 E CA 0.143 56.550 56.400 0.011 0.000 0.912 476 E CB 0.679 30.388 29.700 0.015 0.000 0.953 476 E HN 0.432 nan 8.360 nan 0.000 0.494 477 L N 0.224 121.454 121.223 0.011 0.000 2.919 477 L HA 0.117 4.454 4.340 -0.004 0.000 0.169 477 L C 1.794 178.666 176.870 0.004 0.000 1.228 477 L CA 0.569 55.414 54.840 0.007 0.000 0.862 477 L CB 0.207 42.274 42.059 0.013 0.000 1.313 477 L HN -0.227 nan 8.230 nan 0.000 0.526 478 E N 0.143 120.351 120.200 0.014 0.000 2.077 478 E HA -0.253 4.094 4.350 -0.004 0.000 0.193 478 E C 2.011 178.597 176.600 -0.023 0.000 0.989 478 E CA 1.576 57.980 56.400 0.008 0.000 0.800 478 E CB -0.247 29.474 29.700 0.036 0.000 0.746 478 E HN 0.609 nan 8.360 nan 0.000 0.452 479 Q N -0.283 119.499 119.800 -0.030 0.000 2.046 479 Q HA -0.095 4.243 4.340 -0.004 0.000 0.200 479 Q C -0.535 175.438 176.000 -0.045 0.000 0.975 479 Q CA 1.363 57.135 55.803 -0.051 0.000 0.836 479 Q CB -0.811 27.898 28.738 -0.049 0.000 0.896 479 Q HN 0.236 nan 8.270 nan 0.000 0.428 480 P HA -0.152 nan 4.420 nan 0.000 0.218 480 P C 1.227 178.507 177.300 -0.033 0.000 1.149 480 P CA 0.835 63.916 63.100 -0.032 0.000 0.817 480 P CB 0.026 31.713 31.700 -0.023 0.000 0.785 481 L N -0.544 120.661 121.223 -0.030 0.000 2.083 481 L HA -0.109 4.229 4.340 -0.004 0.000 0.209 481 L C 2.396 179.244 176.870 -0.037 0.000 1.083 481 L CA 1.868 56.688 54.840 -0.034 0.000 0.752 481 L CB -1.515 40.527 42.059 -0.029 0.000 0.899 481 L HN -0.093 nan 8.230 nan 0.000 0.433 482 S N -1.290 114.385 115.700 -0.042 0.000 2.374 482 S HA -0.224 4.243 4.470 -0.004 0.000 0.227 482 S C 2.107 176.686 174.600 -0.035 0.000 1.037 482 S CA 1.828 60.002 58.200 -0.044 0.000 1.024 482 S CB -0.405 62.751 63.200 -0.074 0.000 0.861 482 S HN 0.670 nan 8.310 nan 0.000 0.456 483 S N 1.044 116.718 115.700 -0.044 0.000 2.383 483 S HA 0.058 4.526 4.470 -0.004 0.000 0.227 483 S C 1.737 176.325 174.600 -0.020 0.000 1.026 483 S CA 1.323 59.498 58.200 -0.042 0.000 0.981 483 S CB -0.382 62.787 63.200 -0.051 0.000 0.818 483 S HN 0.546 nan 8.310 nan 0.000 0.472 484 I N 1.243 121.802 120.570 -0.019 0.000 2.286 484 I HA -0.132 4.035 4.170 -0.004 0.000 0.245 484 I C 1.958 178.081 176.117 0.010 0.000 1.104 484 I CA 0.996 62.290 61.300 -0.011 0.000 1.397 484 I CB -0.349 37.634 38.000 -0.029 0.000 1.072 484 I HN 0.225 nan 8.210 nan 0.000 0.417 485 L N 0.575 121.803 121.223 0.008 0.000 2.131 485 L HA -0.185 4.153 4.340 -0.004 0.000 0.210 485 L C 2.860 179.838 176.870 0.180 0.000 1.092 485 L CA 1.168 56.047 54.840 0.066 0.000 0.759 485 L CB -0.750 41.349 42.059 0.066 0.000 0.903 485 L HN 0.236 nan 8.230 nan 0.000 0.435 486 A N 0.171 123.062 122.820 0.118 0.000 1.877 486 A HA -0.224 4.093 4.320 -0.004 0.000 0.216 486 A C 2.186 179.877 177.584 0.179 0.000 1.186 486 A CA 1.724 53.842 52.037 0.135 0.000 0.620 486 A CB -0.413 18.597 19.000 0.018 0.000 0.822 486 A HN 0.460 nan 8.150 nan 0.000 0.443 487 E N -0.685 119.583 120.200 0.112 0.000 2.077 487 E HA -0.184 4.164 4.350 -0.004 0.000 0.193 487 E C 2.116 178.807 176.600 0.151 0.000 0.989 487 E CA 1.465 57.937 56.400 0.120 0.000 0.800 487 E CB -0.297 29.431 29.700 0.046 0.000 0.746 487 E HN 0.667 nan 8.360 nan 0.000 0.452 488 M N 0.659 120.347 119.600 0.147 0.000 2.086 488 M HA -0.197 4.280 4.480 -0.004 0.000 0.261 488 M C 2.101 178.557 176.300 0.260 0.000 1.067 488 M CA 1.605 57.006 55.300 0.169 0.000 1.116 488 M CB -0.213 32.491 32.600 0.173 0.000 1.348 488 M HN 0.053 nan 8.290 nan 0.000 0.407 489 E N -0.244 120.190 120.200 0.390 0.000 2.077 489 E HA -0.205 4.142 4.350 -0.004 0.000 0.193 489 E C 1.821 178.747 176.600 0.543 0.000 0.989 489 E CA 1.279 57.973 56.400 0.490 0.000 0.800 489 E CB -0.276 29.813 29.700 0.649 0.000 0.746 489 E HN 0.402 nan 8.360 nan 0.000 0.452 490 F N 1.571 121.710 119.950 0.315 0.000 2.186 490 F HA -0.106 4.418 4.527 -0.004 0.000 0.299 490 F C 2.170 177.990 175.800 0.034 0.000 1.090 490 F CA 1.225 59.290 58.000 0.108 0.000 1.307 490 F CB -0.379 38.564 39.000 -0.094 0.000 1.019 490 F HN -0.066 nan 8.300 nan 0.000 0.489 491 A N 0.340 123.100 122.820 -0.099 0.000 1.902 491 A HA 0.263 4.580 4.320 -0.004 0.000 0.217 491 A C 1.720 179.171 177.584 -0.222 0.000 1.181 491 A CA 1.338 53.213 52.037 -0.270 0.000 0.623 491 A CB -1.568 17.275 19.000 -0.262 0.000 0.818 491 A HN 1.025 nan 8.150 nan 0.000 0.443 492 G N -2.545 106.161 108.800 -0.156 0.000 2.877 492 G HA2 0.017 3.975 3.960 -0.004 0.000 0.279 492 G HA3 0.017 3.975 3.960 -0.004 0.000 0.279 492 G C -0.480 174.278 174.900 -0.237 0.000 1.431 492 G CA -0.313 44.535 45.100 -0.420 0.000 0.883 492 G HN 1.185 nan 8.290 nan 0.000 0.547 493 V N 0.573 120.362 119.914 -0.208 0.000 2.540 493 V HA 0.596 4.714 4.120 -0.004 0.000 0.302 493 V C 0.419 176.490 176.094 -0.038 0.000 1.035 493 V CA -0.771 61.504 62.300 -0.041 0.000 0.873 493 V CB 1.737 33.613 31.823 0.090 0.000 0.992 493 V HN 1.009 nan 8.190 nan 0.000 0.428 494 K N 3.395 123.783 120.400 -0.019 0.000 2.350 494 K HA 0.457 4.774 4.320 -0.004 0.000 0.279 494 K C -0.902 175.671 176.600 -0.045 0.000 1.027 494 K CA 0.166 56.427 56.287 -0.043 0.000 0.969 494 K CB 0.986 33.462 32.500 -0.039 0.000 0.954 494 K HN 0.459 nan 8.250 nan 0.000 0.474 495 V N 3.898 123.745 119.914 -0.112 0.000 2.555 495 V HA 0.176 4.293 4.120 -0.004 0.000 0.302 495 V C -0.640 175.367 176.094 -0.145 0.000 1.038 495 V CA -0.918 61.254 62.300 -0.214 0.000 0.887 495 V CB 1.723 33.377 31.823 -0.281 0.000 0.991 495 V HN 0.810 nan 8.190 nan 0.000 0.434 496 D N 3.191 123.505 120.400 -0.143 0.000 2.483 496 D HA 0.076 4.713 4.640 -0.004 0.000 0.220 496 D C 1.526 177.767 176.300 -0.099 0.000 1.173 496 D CA 0.267 54.215 54.000 -0.087 0.000 0.964 496 D CB 1.178 41.944 40.800 -0.056 0.000 1.046 496 D HN 0.766 nan 8.370 nan 0.000 0.517 497 T N 0.848 115.349 114.554 -0.087 0.000 2.833 497 T HA -0.164 4.183 4.350 -0.004 0.000 0.269 497 T C 1.649 176.315 174.700 -0.057 0.000 1.054 497 T CA 0.667 62.722 62.100 -0.076 0.000 1.135 497 T CB 0.104 68.936 68.868 -0.061 0.000 0.869 497 T HN 0.117 nan 8.240 nan 0.000 0.466 498 K N 1.004 121.376 120.400 -0.047 0.000 2.097 498 K HA 0.061 4.378 4.320 -0.004 0.000 0.206 498 K C 2.507 179.084 176.600 -0.039 0.000 1.049 498 K CA 1.180 57.445 56.287 -0.037 0.000 0.933 498 K CB -0.400 32.083 32.500 -0.029 0.000 0.717 498 K HN 0.316 nan 8.250 nan 0.000 0.442 499 R N 1.307 121.779 120.500 -0.046 0.000 2.075 499 R HA 0.025 4.363 4.340 -0.004 0.000 0.232 499 R C 2.309 178.578 176.300 -0.052 0.000 1.126 499 R CA 1.037 57.108 56.100 -0.048 0.000 0.963 499 R CB -0.617 29.652 30.300 -0.051 0.000 0.858 499 R HN 0.110 nan 8.270 nan 0.000 0.435 500 L N 0.201 121.388 121.223 -0.062 0.000 2.046 500 L HA -0.160 4.178 4.340 -0.004 0.000 0.208 500 L C 2.178 179.025 176.870 -0.038 0.000 1.077 500 L CA 1.725 56.533 54.840 -0.054 0.000 0.747 500 L CB -0.411 41.606 42.059 -0.070 0.000 0.896 500 L HN 0.353 nan 8.230 nan 0.000 0.432 501 E N -0.622 119.555 120.200 -0.038 0.000 2.106 501 E HA -0.278 4.070 4.350 -0.004 0.000 0.192 501 E C 2.069 178.653 176.600 -0.028 0.000 0.984 501 E CA 0.922 57.304 56.400 -0.030 0.000 0.806 501 E CB -0.008 29.675 29.700 -0.029 0.000 0.750 501 E HN 0.328 nan 8.360 nan 0.000 0.458 502 Q N 0.883 120.665 119.800 -0.030 0.000 2.079 502 Q HA -0.095 4.242 4.340 -0.004 0.000 0.200 502 Q C 1.979 177.961 176.000 -0.030 0.000 0.974 502 Q CA 1.573 57.359 55.803 -0.029 0.000 0.840 502 Q CB -0.083 28.637 28.738 -0.031 0.000 0.898 502 Q HN 0.252 nan 8.270 nan 0.000 0.430 503 M N -0.972 118.607 119.600 -0.034 0.000 2.159 503 M HA -0.067 4.410 4.480 -0.004 0.000 0.263 503 M C 2.018 178.301 176.300 -0.028 0.000 1.063 503 M CA 1.510 56.790 55.300 -0.034 0.000 1.110 503 M CB -0.539 32.040 32.600 -0.035 0.000 1.374 503 M HN 0.421 nan 8.290 nan 0.000 0.411 504 G N 0.652 109.437 108.800 -0.025 0.000 2.422 504 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.218 504 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.218 504 G C 1.623 176.508 174.900 -0.025 0.000 1.146 504 G CA 0.719 45.804 45.100 -0.024 0.000 0.769 504 G HN 0.413 nan 8.290 nan 0.000 0.547 505 K N 0.340 120.726 120.400 -0.023 0.000 2.062 505 K HA -0.003 4.315 4.320 -0.004 0.000 0.205 505 K C 2.398 178.986 176.600 -0.020 0.000 1.051 505 K CA 1.145 57.420 56.287 -0.020 0.000 0.941 505 K CB -0.098 32.392 32.500 -0.017 0.000 0.719 505 K HN 0.366 nan 8.250 nan 0.000 0.440 506 E N 0.976 121.163 120.200 -0.023 0.000 2.106 506 E HA -0.128 4.219 4.350 -0.004 0.000 0.192 506 E C 2.039 178.623 176.600 -0.026 0.000 0.984 506 E CA 0.756 57.144 56.400 -0.021 0.000 0.806 506 E CB -0.039 29.648 29.700 -0.023 0.000 0.750 506 E HN 0.223 nan 8.360 nan 0.000 0.458 507 L N 0.562 121.764 121.223 -0.035 0.000 2.093 507 L HA -0.126 4.211 4.340 -0.004 0.000 0.208 507 L C 2.568 179.405 176.870 -0.055 0.000 1.085 507 L CA 0.790 55.599 54.840 -0.051 0.000 0.755 507 L CB -0.386 41.640 42.059 -0.055 0.000 0.904 507 L HN 0.141 nan 8.230 nan 0.000 0.435 508 A N 0.028 122.824 122.820 -0.040 0.000 1.933 508 A HA -0.212 4.106 4.320 -0.004 0.000 0.218 508 A C 2.145 179.716 177.584 -0.022 0.000 1.175 508 A CA 1.597 53.615 52.037 -0.032 0.000 0.628 508 A CB -0.351 18.637 19.000 -0.022 0.000 0.814 508 A HN 0.461 nan 8.150 nan 0.000 0.444 509 E N -0.388 119.801 120.200 -0.017 0.000 2.047 509 E HA -0.217 4.130 4.350 -0.004 0.000 0.191 509 E C 2.296 178.891 176.600 -0.007 0.000 0.987 509 E CA 1.321 57.716 56.400 -0.008 0.000 0.799 509 E CB -0.253 29.444 29.700 -0.005 0.000 0.752 509 E HN 0.730 nan 8.360 nan 0.000 0.449 510 Q N 0.601 120.392 119.800 -0.015 0.000 2.084 510 Q HA -0.138 4.199 4.340 -0.004 0.000 0.202 510 Q C 2.372 178.356 176.000 -0.027 0.000 0.978 510 Q CA 0.990 56.786 55.803 -0.012 0.000 0.844 510 Q CB -0.109 28.616 28.738 -0.022 0.000 0.898 510 Q HN 0.293 nan 8.270 nan 0.000 0.426 511 L N -0.191 121.001 121.223 -0.051 0.000 2.083 511 L HA -0.147 4.191 4.340 -0.004 0.000 0.209 511 L C 2.360 179.246 176.870 0.027 0.000 1.083 511 L CA 1.116 55.935 54.840 -0.035 0.000 0.752 511 L CB -0.695 41.317 42.059 -0.079 0.000 0.899 511 L HN 0.358 nan 8.230 nan 0.000 0.433 512 G N -1.129 107.675 108.800 0.008 0.000 2.418 512 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.217 512 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.217 512 G C 1.562 176.457 174.900 -0.008 0.000 1.158 512 G CA 1.225 46.330 45.100 0.008 0.000 0.771 512 G HN 0.270 nan 8.290 nan 0.000 0.545 513 T N 0.832 115.387 114.554 0.002 0.000 2.708 513 T HA -0.105 4.243 4.350 -0.004 0.000 0.266 513 T C 2.576 177.273 174.700 -0.004 0.000 1.037 513 T CA 1.336 63.440 62.100 0.005 0.000 1.146 513 T CB -0.276 68.605 68.868 0.022 0.000 0.865 513 T HN 0.063 nan 8.240 nan 0.000 0.435 514 V N 1.451 121.375 119.914 0.017 0.000 2.427 514 V HA -0.139 3.978 4.120 -0.004 0.000 0.248 514 V C 2.496 178.531 176.094 -0.100 0.000 1.051 514 V CA 1.702 64.018 62.300 0.027 0.000 1.048 514 V CB -0.598 31.287 31.823 0.104 0.000 0.666 514 V HN 0.552 nan 8.190 nan 0.000 0.456 515 E N -0.130 119.983 120.200 -0.146 0.000 2.051 515 E HA -0.268 4.079 4.350 -0.004 0.000 0.192 515 E C 2.302 178.487 176.600 -0.692 0.000 0.991 515 E CA 1.329 57.443 56.400 -0.476 0.000 0.799 515 E CB -0.035 29.483 29.700 -0.303 0.000 0.748 515 E HN 0.515 nan 8.360 nan 0.000 0.449 516 Q N 0.231 119.846 119.800 -0.309 0.000 2.167 516 Q HA -0.155 4.182 4.340 -0.004 0.000 0.202 516 Q C 2.182 178.125 176.000 -0.095 0.000 0.970 516 Q CA 1.098 56.818 55.803 -0.140 0.000 0.855 516 Q CB -0.329 28.406 28.738 -0.005 0.000 0.911 516 Q HN 0.097 nan 8.270 nan 0.000 0.438 517 R N 1.016 121.457 120.500 -0.097 0.000 2.092 517 R HA 0.001 4.339 4.340 -0.004 0.000 0.231 517 R C 2.068 178.346 176.300 -0.037 0.000 1.119 517 R CA 1.046 57.126 56.100 -0.033 0.000 0.970 517 R CB -0.580 29.715 30.300 -0.008 0.000 0.864 517 R HN 0.259 nan 8.270 nan 0.000 0.440 518 I N -0.253 120.228 120.570 -0.149 0.000 2.252 518 I HA -0.276 3.891 4.170 -0.004 0.000 0.245 518 I C 1.559 177.717 176.117 0.069 0.000 1.102 518 I CA 1.122 62.359 61.300 -0.105 0.000 1.385 518 I CB -0.363 37.459 38.000 -0.298 0.000 1.064 518 I HN 0.136 nan 8.210 nan 0.000 0.414 519 Y N 0.795 121.109 120.300 0.023 0.000 2.242 519 Y HA -0.220 4.327 4.550 -0.004 0.000 0.291 519 Y C 2.566 178.510 175.900 0.075 0.000 1.137 519 Y CA 0.993 59.138 58.100 0.076 0.000 1.181 519 Y CB -0.972 37.495 38.460 0.013 0.000 0.989 519 Y HN 0.267 nan 8.280 nan 0.000 0.527 520 E N 0.313 120.632 120.200 0.197 0.000 2.077 520 E HA -0.171 4.177 4.350 -0.004 0.000 0.193 520 E C 1.928 178.598 176.600 0.117 0.000 0.989 520 E CA 1.169 57.646 56.400 0.128 0.000 0.800 520 E CB -0.279 29.471 29.700 0.084 0.000 0.746 520 E HN 0.428 nan 8.360 nan 0.000 0.452 521 L N -0.078 121.220 121.223 0.125 0.000 2.240 521 L HA 0.006 4.344 4.340 -0.004 0.000 0.211 521 L C 2.364 179.316 176.870 0.135 0.000 1.106 521 L CA 0.690 55.623 54.840 0.156 0.000 0.793 521 L CB -0.125 42.045 42.059 0.185 0.000 0.927 521 L HN 0.184 nan 8.230 nan 0.000 0.446 522 A N -0.569 122.322 122.820 0.119 0.000 2.123 522 A HA 0.258 4.576 4.320 -0.004 0.000 0.214 522 A C 1.842 179.444 177.584 0.030 0.000 1.152 522 A CA 0.813 52.871 52.037 0.035 0.000 0.728 522 A CB -0.288 18.781 19.000 0.115 0.000 0.814 522 A HN 0.477 nan 8.150 nan 0.000 0.464 523 G N -1.130 107.719 108.800 0.081 0.000 2.159 523 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.256 523 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.256 523 G C -0.012 174.918 174.900 0.051 0.000 0.977 523 G CA 0.852 45.985 45.100 0.055 0.000 0.652 523 G HN 1.566 nan 8.290 nan 0.000 0.531 524 Q N -1.585 118.270 119.800 0.092 0.000 2.829 524 Q HA 0.589 4.927 4.340 -0.004 0.000 0.296 524 Q C -1.406 174.654 176.000 0.101 0.000 0.893 524 Q CA -1.047 54.792 55.803 0.060 0.000 0.772 524 Q CB 0.691 29.439 28.738 0.017 0.000 1.489 524 Q HN 0.272 nan 8.270 nan 0.000 0.420 525 E N 0.801 120.927 120.200 -0.122 0.000 2.266 525 E HA 0.651 4.998 4.350 -0.004 0.000 0.277 525 E C -0.918 175.596 176.600 -0.142 0.000 1.018 525 E CA -0.423 55.624 56.400 -0.588 0.000 0.840 525 E CB 1.040 30.259 29.700 -0.802 0.000 1.082 525 E HN 0.450 nan 8.360 nan 0.000 0.395 526 F N -0.803 118.926 119.950 -0.367 0.000 2.817 526 F HA 0.332 4.857 4.527 -0.004 0.000 0.317 526 F C -1.057 174.760 175.800 0.027 0.000 1.168 526 F CA -1.442 56.498 58.000 -0.100 0.000 0.911 526 F CB 0.776 39.760 39.000 -0.027 0.000 1.337 526 F HN 0.149 nan 8.300 nan 0.000 0.464 527 N N 2.114 120.841 118.700 0.045 0.000 2.448 527 N HA 0.234 4.972 4.740 -0.004 0.000 0.250 527 N C 0.923 176.385 175.510 -0.079 0.000 1.136 527 N CA 0.027 53.057 53.050 -0.034 0.000 0.953 527 N CB 0.360 38.886 38.487 0.066 0.000 1.251 527 N HN 0.791 nan 8.380 nan 0.000 0.502 528 I N 2.500 122.831 120.570 -0.399 0.000 2.423 528 I HA -0.282 3.885 4.170 -0.004 0.000 0.254 528 I C 0.847 176.969 176.117 0.008 0.000 1.151 528 I CA 1.062 62.154 61.300 -0.346 0.000 1.421 528 I CB -0.113 37.457 38.000 -0.717 0.000 1.079 528 I HN 0.451 nan 8.210 nan 0.000 0.431 529 N N -0.288 118.449 118.700 0.062 0.000 2.398 529 N HA -0.022 4.716 4.740 -0.004 0.000 0.188 529 N C 0.560 176.143 175.510 0.121 0.000 1.122 529 N CA 0.002 53.130 53.050 0.129 0.000 0.866 529 N CB 0.280 38.846 38.487 0.132 0.000 0.970 529 N HN 0.028 nan 8.380 nan 0.000 0.462 530 S N 1.136 116.915 115.700 0.131 0.000 2.409 530 S HA 0.251 4.719 4.470 -0.004 0.000 0.308 530 S C -1.696 173.003 174.600 0.165 0.000 1.080 530 S CA -1.864 56.418 58.200 0.136 0.000 1.081 530 S CB 0.670 63.951 63.200 0.136 0.000 1.009 530 S HN -0.054 nan 8.310 nan 0.000 0.502 531 P HA -0.174 nan 4.420 nan 0.000 0.216 531 P C 1.423 178.832 177.300 0.181 0.000 1.157 531 P CA 1.011 64.210 63.100 0.165 0.000 0.880 531 P CB 0.155 31.936 31.700 0.134 0.000 0.791 532 K N 0.218 120.706 120.400 0.147 0.000 2.009 532 K HA -0.203 4.114 4.320 -0.004 0.000 0.210 532 K C 2.154 178.842 176.600 0.147 0.000 1.049 532 K CA 1.848 58.220 56.287 0.141 0.000 0.929 532 K CB -0.993 31.567 32.500 0.099 0.000 0.714 532 K HN 0.133 nan 8.250 nan 0.000 0.440 533 Q N -0.429 119.460 119.800 0.148 0.000 2.079 533 Q HA -0.108 4.230 4.340 -0.004 0.000 0.200 533 Q C 2.085 178.134 176.000 0.081 0.000 0.974 533 Q CA 1.400 57.287 55.803 0.141 0.000 0.840 533 Q CB -0.219 28.673 28.738 0.257 0.000 0.898 533 Q HN 0.271 nan 8.270 nan 0.000 0.430 534 L N 0.524 121.867 121.223 0.200 0.000 2.083 534 L HA -0.048 4.290 4.340 -0.004 0.000 0.209 534 L C 2.053 178.927 176.870 0.007 0.000 1.083 534 L CA 2.120 57.051 54.840 0.152 0.000 0.752 534 L CB -0.899 41.309 42.059 0.248 0.000 0.899 534 L HN 0.168 nan 8.230 nan 0.000 0.433 535 G N -1.175 107.715 108.800 0.151 0.000 2.418 535 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.217 535 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.217 535 G C 1.518 176.433 174.900 0.025 0.000 1.158 535 G CA 1.022 46.279 45.100 0.262 0.000 0.771 535 G HN 0.322 nan 8.290 nan 0.000 0.545 536 V N 1.538 121.471 119.914 0.031 0.000 2.295 536 V HA -0.144 3.973 4.120 -0.004 0.000 0.246 536 V C 2.813 178.780 176.094 -0.212 0.000 1.049 536 V CA 1.150 63.422 62.300 -0.047 0.000 1.024 536 V CB -0.346 31.462 31.823 -0.025 0.000 0.648 536 V HN 0.264 nan 8.190 nan 0.000 0.447 537 I N -0.273 120.089 120.570 -0.346 0.000 2.127 537 I HA -0.233 3.935 4.170 -0.004 0.000 0.241 537 I C 2.356 178.195 176.117 -0.463 0.000 1.075 537 I CA 1.946 62.950 61.300 -0.493 0.000 1.334 537 I CB -1.064 36.402 38.000 -0.890 0.000 1.040 537 I HN 0.273 nan 8.210 nan 0.000 0.405 538 L N -0.753 120.143 121.223 -0.544 0.000 2.023 538 L HA -0.153 4.184 4.340 -0.004 0.000 0.205 538 L C 2.318 178.682 176.870 -0.844 0.000 1.073 538 L CA 1.398 55.774 54.840 -0.773 0.000 0.745 538 L CB -0.630 40.766 42.059 -1.104 0.000 0.900 538 L HN 0.088 nan 8.230 nan 0.000 0.435 539 F N -0.790 118.923 119.950 -0.396 0.000 2.776 539 F HA 0.090 4.615 4.527 -0.004 0.000 0.300 539 F C 2.047 177.643 175.800 -0.340 0.000 1.116 539 F CA 0.168 57.894 58.000 -0.456 0.000 1.375 539 F CB -0.048 38.428 39.000 -0.874 0.000 1.109 539 F HN 0.050 nan 8.300 nan 0.000 0.585 540 E N -0.069 120.030 120.200 -0.169 0.000 2.476 540 E HA 0.018 4.365 4.350 -0.004 0.000 0.193 540 E C 1.798 178.333 176.600 -0.109 0.000 0.966 540 E CA -0.058 56.287 56.400 -0.090 0.000 1.114 540 E CB 0.055 29.731 29.700 -0.040 0.000 1.151 540 E HN 0.086 nan 8.360 nan 0.000 0.487 541 K N 1.296 121.604 120.400 -0.153 0.000 2.026 541 K HA -0.051 4.267 4.320 -0.004 0.000 0.208 541 K C 1.841 178.352 176.600 -0.148 0.000 1.048 541 K CA 1.099 57.299 56.287 -0.145 0.000 0.929 541 K CB 0.064 32.454 32.500 -0.184 0.000 0.713 541 K HN 0.048 nan 8.250 nan 0.000 0.439 542 L N 0.726 121.820 121.223 -0.214 0.000 2.592 542 L HA 0.068 4.405 4.340 -0.004 0.000 0.227 542 L C 0.128 176.909 176.870 -0.149 0.000 1.127 542 L CA -0.043 54.672 54.840 -0.207 0.000 0.884 542 L CB 0.198 42.032 42.059 -0.374 0.000 1.065 542 L HN 0.281 nan 8.230 nan 0.000 0.457 543 Q N 0.366 120.083 119.800 -0.138 0.000 2.481 543 Q HA -0.195 4.143 4.340 -0.004 0.000 0.272 543 Q C -0.056 175.882 176.000 -0.103 0.000 1.157 543 Q CA 0.887 56.636 55.803 -0.091 0.000 0.935 543 Q CB -2.054 26.651 28.738 -0.055 0.000 1.338 543 Q HN 0.494 nan 8.270 nan 0.000 0.494 544 L N 0.728 121.858 121.223 -0.155 0.000 2.452 544 L HA 0.187 4.524 4.340 -0.004 0.000 0.267 544 L C -1.533 175.342 176.870 0.009 0.000 1.188 544 L CA -1.616 53.136 54.840 -0.146 0.000 0.821 544 L CB -0.126 41.785 42.059 -0.247 0.000 1.102 544 L HN -0.143 nan 8.230 nan 0.000 0.470 545 P HA 0.000 nan 4.420 nan 0.000 0.265 545 P C -0.778 176.592 177.300 0.117 0.000 1.193 545 P CA -0.117 62.961 63.100 -0.038 0.000 0.765 545 P CB 0.547 32.144 31.700 -0.173 0.000 0.823 546 V N 5.494 125.413 119.914 0.007 0.000 2.320 546 V HA 0.109 4.227 4.120 -0.004 0.000 0.265 546 V C 1.298 177.336 176.094 -0.094 0.000 1.048 546 V CA 0.250 62.446 62.300 -0.173 0.000 0.865 546 V CB 0.171 31.902 31.823 -0.154 0.000 1.043 546 V HN 0.538 nan 8.190 nan 0.000 0.474 547 L N 3.284 124.462 121.223 -0.074 0.000 2.515 547 L HA 0.382 4.719 4.340 -0.004 0.000 0.223 547 L C 0.836 177.693 176.870 -0.021 0.000 1.079 547 L CA 0.419 55.251 54.840 -0.015 0.000 0.857 547 L CB 0.222 42.305 42.059 0.039 0.000 1.050 547 L HN 0.506 nan 8.230 nan 0.000 0.476 548 K N 0.600 120.963 120.400 -0.062 0.000 2.543 548 K HA 0.462 4.779 4.320 -0.004 0.000 0.255 548 K C -1.434 175.126 176.600 -0.065 0.000 0.934 548 K CA -0.589 55.678 56.287 -0.034 0.000 0.810 548 K CB 2.142 34.650 32.500 0.014 0.000 1.315 548 K HN -0.203 nan 8.250 nan 0.000 0.433 549 K N 1.030 121.401 120.400 -0.049 0.000 2.400 549 K HA 0.463 4.780 4.320 -0.004 0.000 0.246 549 K C -0.584 175.992 176.600 -0.041 0.000 0.995 549 K CA -0.963 55.280 56.287 -0.074 0.000 0.840 549 K CB 2.065 34.491 32.500 -0.123 0.000 1.293 549 K HN 0.793 nan 8.250 nan 0.000 0.445 550 T N -1.995 112.529 114.554 -0.050 0.000 2.889 550 T HA 0.308 4.655 4.350 -0.004 0.000 0.278 550 T C 0.563 175.240 174.700 -0.039 0.000 0.995 550 T CA -0.903 61.184 62.100 -0.020 0.000 0.966 550 T CB 0.703 69.575 68.868 0.005 0.000 1.237 550 T HN 0.253 nan 8.240 nan 0.000 0.591 551 K N 0.506 120.895 120.400 -0.018 0.000 2.591 551 K HA 0.170 4.487 4.320 -0.004 0.000 0.197 551 K C 0.638 177.219 176.600 -0.031 0.000 1.026 551 K CA 0.269 56.544 56.287 -0.021 0.000 1.127 551 K CB -0.516 31.981 32.500 -0.004 0.000 0.871 551 K HN 0.754 nan 8.250 nan 0.000 0.507 552 T N -2.407 112.119 114.554 -0.047 0.000 3.172 552 T HA 0.168 4.516 4.350 -0.004 0.000 0.261 552 T C 0.597 175.238 174.700 -0.098 0.000 0.854 552 T CA 0.253 62.322 62.100 -0.051 0.000 0.848 552 T CB 1.024 69.882 68.868 -0.016 0.000 1.267 552 T HN 0.375 nan 8.240 nan 0.000 0.581 553 G N 0.033 108.753 108.800 -0.133 0.000 2.635 553 G HA2 0.536 4.493 3.960 -0.004 0.000 0.194 553 G HA3 0.536 4.493 3.960 -0.004 0.000 0.194 553 G C -1.977 172.732 174.900 -0.320 0.000 1.198 553 G CA -0.735 44.202 45.100 -0.272 0.000 0.972 553 G HN 0.151 nan 8.290 nan 0.000 0.520 554 Y N 0.460 120.741 120.300 -0.031 0.000 2.320 554 Y HA 0.668 5.216 4.550 -0.004 0.000 0.324 554 Y C 0.940 176.821 175.900 -0.033 0.000 1.190 554 Y CA -0.402 57.615 58.100 -0.139 0.000 1.215 554 Y CB 1.850 40.120 38.460 -0.317 0.000 1.221 554 Y HN 0.379 nan 8.280 nan 0.000 0.486 555 S N 0.547 116.298 115.700 0.085 0.000 2.537 555 S HA 0.342 4.809 4.470 -0.004 0.000 0.275 555 S C 0.380 175.103 174.600 0.206 0.000 1.272 555 S CA -0.236 58.035 58.200 0.117 0.000 1.050 555 S CB 0.172 63.413 63.200 0.068 0.000 0.961 555 S HN 0.824 nan 8.310 nan 0.000 0.496 556 T N 0.461 115.147 114.554 0.219 0.000 3.442 556 T HA 0.307 4.655 4.350 -0.004 0.000 0.295 556 T C 0.307 175.111 174.700 0.173 0.000 1.007 556 T CA -0.286 61.962 62.100 0.247 0.000 0.962 556 T CB -0.669 68.350 68.868 0.251 0.000 1.187 556 T HN 0.617 nan 8.240 nan 0.000 0.490 557 S N 0.686 116.472 115.700 0.144 0.000 2.573 557 S HA 0.552 5.019 4.470 -0.004 0.000 0.277 557 S C 1.932 176.600 174.600 0.114 0.000 1.346 557 S CA -0.237 58.033 58.200 0.117 0.000 1.034 557 S CB 0.846 64.106 63.200 0.099 0.000 0.879 557 S HN 0.589 nan 8.310 nan 0.000 0.528 558 A N 1.250 124.130 122.820 0.100 0.000 1.958 558 A HA -0.212 4.106 4.320 -0.004 0.000 0.221 558 A C 1.816 179.451 177.584 0.085 0.000 1.178 558 A CA 2.260 54.352 52.037 0.091 0.000 0.642 558 A CB -1.409 17.639 19.000 0.080 0.000 0.816 558 A HN 1.030 nan 8.150 nan 0.000 0.453 559 D N -0.711 119.737 120.400 0.080 0.000 2.144 559 D HA -0.113 4.524 4.640 -0.004 0.000 0.199 559 D C 1.671 178.021 176.300 0.083 0.000 0.984 559 D CA 1.628 55.671 54.000 0.071 0.000 0.834 559 D CB -0.078 40.761 40.800 0.064 0.000 0.955 559 D HN 0.190 nan 8.370 nan 0.000 0.465 560 V N 0.303 120.279 119.914 0.103 0.000 2.346 560 V HA -0.132 3.985 4.120 -0.004 0.000 0.244 560 V C 2.659 178.839 176.094 0.145 0.000 1.037 560 V CA 1.098 63.474 62.300 0.128 0.000 1.029 560 V CB -0.507 31.408 31.823 0.154 0.000 0.663 560 V HN 0.300 nan 8.190 nan 0.000 0.454 561 L N -0.120 121.186 121.223 0.140 0.000 2.079 561 L HA -0.231 4.107 4.340 -0.004 0.000 0.210 561 L C 2.563 179.497 176.870 0.107 0.000 1.081 561 L CA 1.776 56.692 54.840 0.126 0.000 0.752 561 L CB -0.767 41.359 42.059 0.111 0.000 0.896 561 L HN 0.417 nan 8.230 nan 0.000 0.433 562 E N 0.327 120.581 120.200 0.090 0.000 2.160 562 E HA -0.233 4.115 4.350 -0.004 0.000 0.195 562 E C 2.058 178.701 176.600 0.072 0.000 0.991 562 E CA 1.150 57.591 56.400 0.069 0.000 0.810 562 E CB -0.010 29.722 29.700 0.053 0.000 0.742 562 E HN 0.490 nan 8.360 nan 0.000 0.466 563 K N 0.140 120.598 120.400 0.096 0.000 2.305 563 K HA 0.031 4.349 4.320 -0.004 0.000 0.199 563 K C 1.840 178.550 176.600 0.182 0.000 1.047 563 K CA 0.439 56.794 56.287 0.113 0.000 0.976 563 K CB 0.249 32.819 32.500 0.117 0.000 0.765 563 K HN 0.118 nan 8.250 nan 0.000 0.474 564 L N 0.044 121.387 121.223 0.200 0.000 2.477 564 L HA 0.114 4.451 4.340 -0.004 0.000 0.220 564 L C 2.350 179.360 176.870 0.233 0.000 1.106 564 L CA 0.042 55.060 54.840 0.296 0.000 0.851 564 L CB -0.321 41.863 42.059 0.209 0.000 0.994 564 L HN 0.089 nan 8.230 nan 0.000 0.462 565 A N 1.527 124.419 122.820 0.120 0.000 1.903 565 A HA -0.183 4.135 4.320 -0.004 0.000 0.219 565 A C -0.054 177.540 177.584 0.017 0.000 1.191 565 A CA 1.957 54.035 52.037 0.068 0.000 0.638 565 A CB -1.809 17.213 19.000 0.037 0.000 0.823 565 A HN 0.279 nan 8.150 nan 0.000 0.451 566 P HA -0.124 nan 4.420 nan 0.000 0.221 566 P C 0.621 177.765 177.300 -0.260 0.000 1.145 566 P CA 1.035 64.002 63.100 -0.221 0.000 0.795 566 P CB -0.157 31.324 31.700 -0.365 0.000 0.775 567 Y N -3.249 117.072 120.300 0.034 0.000 2.420 567 Y HA 0.069 4.617 4.550 -0.004 0.000 0.292 567 Y C 1.427 177.374 175.900 0.078 0.000 1.119 567 Y CA 0.693 58.820 58.100 0.045 0.000 1.229 567 Y CB 0.146 38.639 38.460 0.054 0.000 1.026 567 Y HN 0.014 nan 8.280 nan 0.000 0.554 568 H N -0.634 118.499 119.070 0.104 0.000 3.086 568 H HA 0.103 4.657 4.556 -0.004 0.000 0.353 568 H C 0.081 175.421 175.328 0.021 0.000 1.134 568 H CA -0.565 55.511 56.048 0.047 0.000 1.248 568 H CB 1.747 31.525 29.762 0.027 0.000 1.878 568 H HN 0.167 nan 8.280 nan 0.000 0.527 569 E N 3.794 123.995 120.200 0.001 0.000 2.265 569 E HA -0.103 4.244 4.350 -0.004 0.000 0.196 569 E C 1.777 178.485 176.600 0.181 0.000 0.996 569 E CA 0.752 57.190 56.400 0.063 0.000 0.832 569 E CB 0.274 29.955 29.700 -0.032 0.000 0.756 569 E HN 0.614 nan 8.360 nan 0.000 0.491 570 I N 0.098 120.906 120.570 0.395 0.000 2.454 570 I HA -0.242 3.926 4.170 -0.004 0.000 0.254 570 I C 1.816 177.991 176.117 0.096 0.000 1.156 570 I CA 0.591 61.999 61.300 0.181 0.000 1.433 570 I CB 0.142 38.164 38.000 0.037 0.000 1.082 570 I HN 0.038 nan 8.210 nan 0.000 0.432 571 V N 2.224 122.199 119.914 0.102 0.000 2.261 571 V HA -0.307 3.811 4.120 -0.004 0.000 0.246 571 V C 2.460 178.601 176.094 0.080 0.000 1.047 571 V CA 2.374 64.716 62.300 0.071 0.000 1.015 571 V CB -1.085 30.785 31.823 0.079 0.000 0.642 571 V HN 0.607 nan 8.190 nan 0.000 0.446 572 E N 0.466 120.710 120.200 0.075 0.000 2.118 572 E HA -0.271 4.077 4.350 -0.004 0.000 0.195 572 E C 1.874 178.531 176.600 0.096 0.000 0.992 572 E CA 1.714 58.153 56.400 0.066 0.000 0.804 572 E CB -0.544 29.175 29.700 0.032 0.000 0.741 572 E HN 0.627 nan 8.360 nan 0.000 0.458 573 N N 0.948 119.706 118.700 0.097 0.000 2.188 573 N HA -0.079 4.659 4.740 -0.004 0.000 0.184 573 N C 2.066 177.666 175.510 0.149 0.000 1.018 573 N CA 1.210 54.335 53.050 0.124 0.000 0.858 573 N CB -0.102 38.431 38.487 0.075 0.000 0.989 573 N HN 0.290 nan 8.380 nan 0.000 0.426 574 I N 1.255 121.891 120.570 0.110 0.000 2.226 574 I HA -0.232 3.936 4.170 -0.004 0.000 0.245 574 I C 2.193 178.420 176.117 0.182 0.000 1.100 574 I CA 0.797 62.172 61.300 0.124 0.000 1.374 574 I CB -0.180 37.872 38.000 0.086 0.000 1.057 574 I HN 0.058 nan 8.210 nan 0.000 0.413 575 L N -0.217 121.098 121.223 0.153 0.000 2.046 575 L HA -0.267 4.071 4.340 -0.004 0.000 0.208 575 L C 2.739 179.718 176.870 0.180 0.000 1.077 575 L CA 1.379 56.306 54.840 0.146 0.000 0.747 575 L CB -0.750 41.379 42.059 0.116 0.000 0.896 575 L HN 0.315 nan 8.230 nan 0.000 0.432 576 H N -1.083 118.034 119.070 0.078 0.000 2.357 576 H HA -0.245 4.309 4.556 -0.004 0.000 0.301 576 H C 2.035 177.405 175.328 0.071 0.000 1.082 576 H CA 1.748 57.832 56.048 0.059 0.000 1.342 576 H CB -0.245 29.547 29.762 0.050 0.000 1.389 576 H HN 0.324 nan 8.280 nan 0.000 0.511 577 Y N 1.134 121.410 120.300 -0.041 0.000 2.181 577 Y HA -0.192 4.356 4.550 -0.004 0.000 0.288 577 Y C 2.410 178.263 175.900 -0.078 0.000 1.146 577 Y CA 1.676 59.707 58.100 -0.115 0.000 1.164 577 Y CB -0.067 38.345 38.460 -0.079 0.000 0.982 577 Y HN 0.037 nan 8.280 nan 0.000 0.515 578 R N 0.395 120.931 120.500 0.061 0.000 2.083 578 R HA -0.238 4.100 4.340 -0.004 0.000 0.237 578 R C 2.323 178.582 176.300 -0.068 0.000 1.137 578 R CA 1.887 57.991 56.100 0.006 0.000 0.951 578 R CB -0.964 29.394 30.300 0.098 0.000 0.851 578 R HN 0.567 nan 8.270 nan 0.000 0.434 579 Q N 0.651 120.429 119.800 -0.036 0.000 2.030 579 Q HA -0.137 4.200 4.340 -0.004 0.000 0.204 579 Q C 2.284 178.223 176.000 -0.102 0.000 0.986 579 Q CA 1.470 57.254 55.803 -0.032 0.000 0.843 579 Q CB -0.065 28.691 28.738 0.029 0.000 0.904 579 Q HN 0.307 nan 8.270 nan 0.000 0.420 580 L N -0.451 120.641 121.223 -0.218 0.000 2.046 580 L HA -0.097 4.240 4.340 -0.004 0.000 0.208 580 L C 2.510 179.244 176.870 -0.226 0.000 1.077 580 L CA 1.076 55.773 54.840 -0.237 0.000 0.747 580 L CB -0.847 41.007 42.059 -0.341 0.000 0.896 580 L HN 0.393 nan 8.230 nan 0.000 0.432 581 G N 0.113 108.703 108.800 -0.350 0.000 2.422 581 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.218 581 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.218 581 G C 1.667 176.480 174.900 -0.145 0.000 1.146 581 G CA 0.930 45.833 45.100 -0.328 0.000 0.769 581 G HN 0.195 nan 8.290 nan 0.000 0.547 582 K N 0.395 120.746 120.400 -0.081 0.000 2.025 582 K HA 0.100 4.417 4.320 -0.004 0.000 0.207 582 K C 2.468 179.138 176.600 0.117 0.000 1.049 582 K CA 0.868 57.171 56.287 0.027 0.000 0.933 582 K CB -0.533 32.010 32.500 0.072 0.000 0.714 582 K HN 0.340 nan 8.250 nan 0.000 0.438 583 L N 0.290 121.576 121.223 0.105 0.000 2.017 583 L HA -0.202 4.136 4.340 -0.004 0.000 0.208 583 L C 2.705 179.644 176.870 0.114 0.000 1.073 583 L CA 1.579 56.525 54.840 0.177 0.000 0.745 583 L CB -0.592 41.497 42.059 0.049 0.000 0.894 583 L HN 0.313 nan 8.230 nan 0.000 0.432 584 Q N 0.116 119.922 119.800 0.009 0.000 2.020 584 Q HA -0.167 4.171 4.340 -0.004 0.000 0.202 584 Q C 2.310 178.298 176.000 -0.021 0.000 0.982 584 Q CA 2.451 58.243 55.803 -0.019 0.000 0.838 584 Q CB -0.164 28.534 28.738 -0.066 0.000 0.899 584 Q HN 0.331 nan 8.270 nan 0.000 0.423 585 S N -0.780 114.896 115.700 -0.041 0.000 2.355 585 S HA -0.096 4.371 4.470 -0.004 0.000 0.222 585 S C 1.941 176.490 174.600 -0.084 0.000 1.031 585 S CA 1.585 59.753 58.200 -0.054 0.000 0.993 585 S CB -0.471 62.696 63.200 -0.055 0.000 0.859 585 S HN 0.515 nan 8.310 nan 0.000 0.453 586 T N 0.266 114.742 114.554 -0.131 0.000 2.939 586 T HA 0.097 4.445 4.350 -0.004 0.000 0.254 586 T C 1.126 175.556 174.700 -0.450 0.000 1.041 586 T CA 0.806 62.705 62.100 -0.335 0.000 1.142 586 T CB -0.250 68.299 68.868 -0.532 0.000 0.874 586 T HN 0.442 nan 8.240 nan 0.000 0.452 587 Y N -0.005 120.306 120.300 0.019 0.000 2.462 587 Y HA 0.344 4.891 4.550 -0.004 0.000 0.261 587 Y C 1.690 177.607 175.900 0.027 0.000 1.146 587 Y CA -0.296 57.830 58.100 0.044 0.000 1.283 587 Y CB 0.236 38.727 38.460 0.051 0.000 1.090 587 Y HN 0.141 nan 8.280 nan 0.000 0.526 588 I N -0.695 119.928 120.570 0.089 0.000 3.523 588 I HA -0.003 4.164 4.170 -0.004 0.000 0.244 588 I C 1.831 177.949 176.117 0.001 0.000 1.110 588 I CA 0.634 61.958 61.300 0.040 0.000 1.517 588 I CB -0.894 37.118 38.000 0.021 0.000 1.505 588 I HN 0.107 nan 8.210 nan 0.000 0.460 589 E N 1.496 121.687 120.200 -0.014 0.000 2.051 589 E HA -0.125 4.223 4.350 -0.004 0.000 0.192 589 E C 2.154 178.735 176.600 -0.033 0.000 0.991 589 E CA 1.376 57.761 56.400 -0.025 0.000 0.799 589 E CB -0.351 29.331 29.700 -0.029 0.000 0.748 589 E HN 0.542 nan 8.360 nan 0.000 0.449 590 G N 1.720 110.490 108.800 -0.051 0.000 2.446 590 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.217 590 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.217 590 G C 1.566 176.442 174.900 -0.040 0.000 1.168 590 G CA 0.596 45.658 45.100 -0.064 0.000 0.771 590 G HN 0.085 nan 8.290 nan 0.000 0.551 591 L N 0.529 121.740 121.223 -0.020 0.000 2.017 591 L HA 0.086 4.424 4.340 -0.004 0.000 0.208 591 L C 2.816 179.681 176.870 -0.009 0.000 1.073 591 L CA 1.310 56.160 54.840 0.017 0.000 0.745 591 L CB -0.616 41.483 42.059 0.067 0.000 0.894 591 L HN 0.215 nan 8.230 nan 0.000 0.432 592 L N -0.860 120.350 121.223 -0.021 0.000 2.127 592 L HA -0.267 4.071 4.340 -0.004 0.000 0.211 592 L C 2.475 179.331 176.870 -0.024 0.000 1.089 592 L CA 1.246 56.069 54.840 -0.029 0.000 0.757 592 L CB -0.554 41.488 42.059 -0.029 0.000 0.899 592 L HN 0.276 nan 8.230 nan 0.000 0.434 593 K N -0.312 120.074 120.400 -0.022 0.000 2.211 593 K HA -0.106 4.211 4.320 -0.004 0.000 0.203 593 K C 1.602 178.191 176.600 -0.019 0.000 1.050 593 K CA 1.481 57.755 56.287 -0.022 0.000 0.945 593 K CB 0.033 32.519 32.500 -0.025 0.000 0.732 593 K HN 0.374 nan 8.250 nan 0.000 0.451 594 V N -2.293 117.613 119.914 -0.014 0.000 3.483 594 V HA 0.167 4.285 4.120 -0.004 0.000 0.301 594 V C 0.449 176.543 176.094 0.000 0.000 1.389 594 V CA -0.549 61.747 62.300 -0.007 0.000 1.101 594 V CB 0.198 32.019 31.823 -0.003 0.000 0.971 594 V HN -0.220 nan 8.190 nan 0.000 0.434 595 V N 3.062 122.970 119.914 -0.009 0.000 2.555 595 V HA 0.328 4.446 4.120 -0.004 0.000 0.286 595 V C 0.796 176.892 176.094 0.003 0.000 1.044 595 V CA -0.436 61.856 62.300 -0.012 0.000 1.026 595 V CB 0.711 32.512 31.823 -0.037 0.000 0.981 595 V HN 0.481 nan 8.190 nan 0.000 0.480 596 R N 5.765 126.284 120.500 0.031 0.000 2.421 596 R HA 0.137 4.474 4.340 -0.004 0.000 0.305 596 R C -1.731 174.582 176.300 0.022 0.000 1.039 596 R CA -1.606 54.521 56.100 0.045 0.000 1.003 596 R CB 0.441 30.812 30.300 0.118 0.000 0.959 596 R HN 0.479 nan 8.270 nan 0.000 0.427 597 P HA -0.198 nan 4.420 nan 0.000 0.218 597 P C 0.760 178.064 177.300 0.006 0.000 1.148 597 P CA 1.331 64.431 63.100 0.001 0.000 0.822 597 P CB 0.254 31.952 31.700 -0.003 0.000 0.784 598 D N -1.363 119.049 120.400 0.020 0.000 2.110 598 D HA -0.100 4.538 4.640 -0.004 0.000 0.202 598 D C 1.622 177.934 176.300 0.021 0.000 0.975 598 D CA 2.098 56.111 54.000 0.023 0.000 0.839 598 D CB -1.555 39.267 40.800 0.036 0.000 0.996 598 D HN 0.204 nan 8.370 nan 0.000 0.464 599 T N -3.185 111.392 114.554 0.038 0.000 3.065 599 T HA 0.115 4.462 4.350 -0.004 0.000 0.252 599 T C 0.822 175.518 174.700 -0.005 0.000 1.099 599 T CA -0.093 62.019 62.100 0.021 0.000 1.063 599 T CB 0.019 68.919 68.868 0.054 0.000 0.948 599 T HN -0.051 nan 8.240 nan 0.000 0.506 600 K N 0.479 120.877 120.400 -0.003 0.000 3.281 600 K HA -0.115 4.203 4.320 -0.004 0.000 0.295 600 K C -0.400 176.169 176.600 -0.052 0.000 1.233 600 K CA 0.752 57.020 56.287 -0.030 0.000 0.866 600 K CB -1.828 30.647 32.500 -0.042 0.000 1.265 600 K HN 0.580 nan 8.250 nan 0.000 0.482 601 K N 0.363 120.737 120.400 -0.042 0.000 2.123 601 K HA 0.532 4.850 4.320 -0.004 0.000 0.248 601 K C 0.285 176.799 176.600 -0.143 0.000 0.969 601 K CA -0.762 55.446 56.287 -0.131 0.000 0.882 601 K CB 1.925 34.290 32.500 -0.225 0.000 1.080 601 K HN 0.022 nan 8.250 nan 0.000 0.441 602 V N -0.778 119.011 119.914 -0.208 0.000 2.513 602 V HA 0.406 4.523 4.120 -0.004 0.000 0.299 602 V C -0.586 175.310 176.094 -0.331 0.000 1.035 602 V CA -0.697 61.524 62.300 -0.132 0.000 0.889 602 V CB 1.459 33.289 31.823 0.012 0.000 0.988 602 V HN 0.714 nan 8.190 nan 0.000 0.440 603 H N 2.519 121.519 119.070 -0.117 0.000 2.697 603 H HA 0.379 4.932 4.556 -0.004 0.000 0.270 603 H C 0.306 175.527 175.328 -0.178 0.000 1.188 603 H CA -0.163 55.728 56.048 -0.263 0.000 1.322 603 H CB 1.641 30.997 29.762 -0.676 0.000 1.405 603 H HN 0.885 nan 8.280 nan 0.000 0.502 604 T N 2.510 117.037 114.554 -0.045 0.000 2.726 604 T HA 0.356 4.704 4.350 -0.004 0.000 0.294 604 T C 0.538 175.222 174.700 -0.026 0.000 1.013 604 T CA -0.265 61.764 62.100 -0.118 0.000 0.996 604 T CB 0.340 68.987 68.868 -0.367 0.000 1.016 604 T HN 0.424 nan 8.240 nan 0.000 0.529 605 I N 2.422 122.898 120.570 -0.156 0.000 2.439 605 I HA 0.316 4.483 4.170 -0.004 0.000 0.285 605 I C -0.996 175.032 176.117 -0.149 0.000 1.021 605 I CA -0.697 60.560 61.300 -0.071 0.000 1.091 605 I CB 1.497 39.395 38.000 -0.171 0.000 1.242 605 I HN 0.562 nan 8.210 nan 0.000 0.439 606 F N 4.968 124.989 119.950 0.118 0.000 2.413 606 F HA 0.222 4.746 4.527 -0.004 0.000 0.359 606 F C 0.951 176.783 175.800 0.054 0.000 1.122 606 F CA -0.350 57.697 58.000 0.078 0.000 1.160 606 F CB 0.416 39.459 39.000 0.072 0.000 1.146 606 F HN 0.440 nan 8.300 nan 0.000 0.514 607 N N 3.923 122.728 118.700 0.175 0.000 2.405 607 N HA -0.025 4.713 4.740 -0.004 0.000 0.260 607 N C 0.574 176.101 175.510 0.028 0.000 1.152 607 N CA 0.304 53.400 53.050 0.077 0.000 0.948 607 N CB 0.885 39.397 38.487 0.041 0.000 1.111 607 N HN 0.754 nan 8.380 nan 0.000 0.485 608 Q N 2.751 122.521 119.800 -0.051 0.000 2.360 608 Q HA 0.193 4.530 4.340 -0.004 0.000 0.202 608 Q C -0.287 175.399 176.000 -0.523 0.000 0.915 608 Q CA 0.147 55.859 55.803 -0.153 0.000 0.943 608 Q CB 0.357 29.036 28.738 -0.098 0.000 1.064 608 Q HN 0.632 nan 8.270 nan 0.000 0.511 609 A N 0.543 122.995 122.820 -0.614 0.000 3.129 609 A HA 0.327 4.644 4.320 -0.004 0.000 0.282 609 A C -0.020 177.200 177.584 -0.607 0.000 0.948 609 A CA -0.366 50.939 52.037 -1.220 0.000 1.027 609 A CB 0.146 18.765 19.000 -0.635 0.000 1.123 609 A HN 0.444 nan 8.150 nan 0.000 0.485 610 L N -0.457 120.566 121.223 -0.333 0.000 2.664 610 L HA 0.255 4.592 4.340 -0.004 0.000 0.198 610 L C 1.267 178.253 176.870 0.193 0.000 1.057 610 L CA 1.044 55.897 54.840 0.022 0.000 0.871 610 L CB 0.471 42.543 42.059 0.021 0.000 1.364 610 L HN 0.433 nan 8.230 nan 0.000 0.483 611 T N -1.642 113.035 114.554 0.205 0.000 2.926 611 T HA 0.032 4.380 4.350 -0.004 0.000 0.307 611 T C 0.775 175.627 174.700 0.255 0.000 1.059 611 T CA -0.426 61.799 62.100 0.208 0.000 1.122 611 T CB 0.985 69.950 68.868 0.162 0.000 0.972 611 T HN 0.232 nan 8.240 nan 0.000 0.545 612 Q N 1.664 121.550 119.800 0.143 0.000 2.436 612 Q HA 0.010 4.348 4.340 -0.004 0.000 0.209 612 Q C 2.144 178.172 176.000 0.046 0.000 0.965 612 Q CA 1.461 57.316 55.803 0.088 0.000 0.910 612 Q CB -0.317 28.459 28.738 0.063 0.000 0.980 612 Q HN 1.036 nan 8.270 nan 0.000 0.491 613 T N -5.171 109.423 114.554 0.067 0.000 3.023 613 T HA 0.407 4.754 4.350 -0.004 0.000 0.253 613 T C 1.273 176.005 174.700 0.053 0.000 1.038 613 T CA 0.593 62.718 62.100 0.041 0.000 0.962 613 T CB 0.798 69.687 68.868 0.035 0.000 1.018 613 T HN 0.291 nan 8.240 nan 0.000 0.521 614 G N 1.456 110.331 108.800 0.126 0.000 2.184 614 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.206 614 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.206 614 G C 0.218 175.228 174.900 0.183 0.000 0.995 614 G CA -0.393 44.809 45.100 0.172 0.000 0.651 614 G HN 0.610 nan 8.290 nan 0.000 0.511 615 R N -0.320 120.275 120.500 0.158 0.000 2.726 615 R HA 0.653 4.991 4.340 -0.004 0.000 0.272 615 R C 0.763 177.175 176.300 0.186 0.000 1.097 615 R CA -0.172 56.027 56.100 0.164 0.000 1.198 615 R CB 0.363 30.740 30.300 0.128 0.000 1.114 615 R HN 0.265 nan 8.270 nan 0.000 0.550 616 L N -0.090 121.260 121.223 0.212 0.000 2.400 616 L HA 0.421 4.759 4.340 -0.004 0.000 0.264 616 L C 0.347 177.380 176.870 0.272 0.000 1.061 616 L CA -0.497 54.462 54.840 0.198 0.000 0.799 616 L CB 1.555 43.719 42.059 0.175 0.000 1.240 616 L HN 0.721 nan 8.230 nan 0.000 0.461 617 S N -0.791 115.060 115.700 0.250 0.000 2.632 617 S HA 0.696 5.164 4.470 -0.004 0.000 0.289 617 S C -0.884 173.843 174.600 0.210 0.000 1.115 617 S CA -0.705 57.633 58.200 0.230 0.000 0.889 617 S CB 1.988 65.278 63.200 0.149 0.000 1.116 617 S HN 0.543 nan 8.310 nan 0.000 0.486 618 S N 0.757 116.527 115.700 0.118 0.000 2.538 618 S HA 0.828 5.296 4.470 -0.004 0.000 0.288 618 S C -0.779 173.788 174.600 -0.055 0.000 1.108 618 S CA -0.196 57.969 58.200 -0.058 0.000 0.971 618 S CB 1.186 64.320 63.200 -0.110 0.000 1.041 618 S HN 1.408 nan 8.310 nan 0.000 0.483 619 T N 0.391 114.882 114.554 -0.107 0.000 2.896 619 T HA 0.599 4.947 4.350 -0.004 0.000 0.297 619 T C -0.334 174.324 174.700 -0.070 0.000 1.108 619 T CA -0.675 61.388 62.100 -0.061 0.000 1.004 619 T CB 1.296 70.140 68.868 -0.040 0.000 1.159 619 T HN 0.817 nan 8.240 nan 0.000 0.499 620 E N 1.659 121.833 120.200 -0.042 0.000 2.160 620 E HA -0.147 4.201 4.350 -0.004 0.000 0.180 620 E C -2.301 174.286 176.600 -0.021 0.000 1.452 620 E CA -0.023 56.358 56.400 -0.032 0.000 0.683 620 E CB -0.474 29.203 29.700 -0.038 0.000 1.072 620 E HN 0.560 nan 8.360 nan 0.000 0.332 621 P HA 0.150 nan 4.420 nan 0.000 0.285 621 P C -0.777 176.518 177.300 -0.009 0.000 1.285 621 P CA -0.709 62.394 63.100 0.005 0.000 0.854 621 P CB 0.827 32.564 31.700 0.061 0.000 1.180 622 N N 1.202 119.912 118.700 0.016 0.000 2.401 622 N HA 0.093 4.830 4.740 -0.004 0.000 0.255 622 N C 0.407 175.969 175.510 0.087 0.000 1.110 622 N CA 0.025 53.093 53.050 0.032 0.000 0.949 622 N CB -0.481 38.043 38.487 0.062 0.000 1.110 622 N HN 0.321 nan 8.380 nan 0.000 0.490 623 L N 2.662 123.914 121.223 0.049 0.000 2.653 623 L HA 0.170 4.507 4.340 -0.004 0.000 0.231 623 L C 1.174 178.150 176.870 0.177 0.000 1.153 623 L CA 0.161 55.066 54.840 0.109 0.000 0.933 623 L CB 0.087 42.166 42.059 0.034 0.000 1.175 623 L HN 0.526 nan 8.230 nan 0.000 0.473 624 Q N 0.637 120.527 119.800 0.150 0.000 2.282 624 Q HA 0.081 4.418 4.340 -0.004 0.000 0.206 624 Q C 0.369 176.469 176.000 0.167 0.000 0.878 624 Q CA 0.034 55.919 55.803 0.138 0.000 0.944 624 Q CB 0.423 29.204 28.738 0.072 0.000 1.100 624 Q HN 0.437 nan 8.270 nan 0.000 0.509 625 N N -0.171 118.636 118.700 0.179 0.000 2.536 625 N HA 0.077 4.815 4.740 -0.004 0.000 0.286 625 N C -0.674 174.925 175.510 0.149 0.000 1.577 625 N CA -0.210 52.945 53.050 0.175 0.000 0.883 625 N CB 0.371 38.987 38.487 0.215 0.000 1.390 625 N HN -0.072 nan 8.380 nan 0.000 0.491 626 I N 1.497 122.081 120.570 0.024 0.000 2.496 626 I HA 0.314 4.482 4.170 -0.004 0.000 0.285 626 I C -1.818 174.076 176.117 -0.372 0.000 1.080 626 I CA -2.047 59.139 61.300 -0.190 0.000 1.404 626 I CB 0.144 37.941 38.000 -0.338 0.000 1.403 626 I HN -0.058 nan 8.210 nan 0.000 0.539 627 P HA 0.112 nan 4.420 nan 0.000 0.266 627 P C 0.616 177.738 177.300 -0.296 0.000 1.186 627 P CA 0.424 63.286 63.100 -0.396 0.000 0.767 627 P CB 1.085 32.509 31.700 -0.458 0.000 0.820 628 I N 0.475 120.925 120.570 -0.200 0.000 5.409 628 I HA 0.047 4.214 4.170 -0.004 0.000 0.367 628 I C 1.615 177.670 176.117 -0.103 0.000 1.127 628 I CA -0.006 61.190 61.300 -0.172 0.000 1.619 628 I CB 0.245 38.123 38.000 -0.203 0.000 2.019 628 I HN 0.093 nan 8.210 nan 0.000 0.684 629 R N 1.119 121.574 120.500 -0.074 0.000 2.081 629 R HA 0.083 4.421 4.340 -0.004 0.000 0.235 629 R C 0.244 176.525 176.300 -0.032 0.000 1.131 629 R CA 1.065 57.142 56.100 -0.039 0.000 0.960 629 R CB -0.075 30.217 30.300 -0.014 0.000 0.856 629 R HN 0.250 nan 8.270 nan 0.000 0.436 630 L N 0.832 122.035 121.223 -0.034 0.000 2.307 630 L HA 0.163 4.500 4.340 -0.004 0.000 0.284 630 L C 1.180 178.042 176.870 -0.013 0.000 1.023 630 L CA -0.594 54.236 54.840 -0.017 0.000 0.810 630 L CB 1.779 43.836 42.059 -0.005 0.000 1.231 630 L HN -0.067 nan 8.230 nan 0.000 0.423 631 E N 2.060 122.262 120.200 0.003 0.000 2.086 631 E HA -0.262 4.086 4.350 -0.004 0.000 0.200 631 E C 1.535 178.152 176.600 0.028 0.000 1.012 631 E CA 2.013 58.431 56.400 0.030 0.000 0.812 631 E CB 0.188 29.908 29.700 0.032 0.000 0.743 631 E HN 0.658 nan 8.360 nan 0.000 0.453 632 E N -1.059 119.150 120.200 0.014 0.000 2.118 632 E HA -0.147 4.201 4.350 -0.004 0.000 0.195 632 E C 2.012 178.599 176.600 -0.022 0.000 0.992 632 E CA 1.007 57.409 56.400 0.004 0.000 0.804 632 E CB -0.342 29.375 29.700 0.028 0.000 0.741 632 E HN 0.463 nan 8.360 nan 0.000 0.458 633 G N 0.783 109.560 108.800 -0.037 0.000 2.408 633 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.215 633 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.215 633 G C 1.494 176.335 174.900 -0.097 0.000 1.156 633 G CA 0.279 45.325 45.100 -0.089 0.000 0.793 633 G HN 0.077 nan 8.290 nan 0.000 0.535 634 R N 0.444 120.916 120.500 -0.047 0.000 2.139 634 R HA -0.088 4.249 4.340 -0.004 0.000 0.243 634 R C 2.222 178.582 176.300 0.099 0.000 1.145 634 R CA 1.151 57.255 56.100 0.007 0.000 0.976 634 R CB -0.038 30.306 30.300 0.074 0.000 0.866 634 R HN 0.059 nan 8.270 nan 0.000 0.449 635 K N 0.584 120.987 120.400 0.005 0.000 2.211 635 K HA -0.147 4.170 4.320 -0.004 0.000 0.204 635 K C 1.904 178.450 176.600 -0.091 0.000 1.047 635 K CA 0.783 56.970 56.287 -0.166 0.000 0.935 635 K CB -0.235 32.165 32.500 -0.167 0.000 0.728 635 K HN 0.294 nan 8.250 nan 0.000 0.452 636 I N 1.053 121.607 120.570 -0.026 0.000 2.248 636 I HA -0.276 3.892 4.170 -0.004 0.000 0.248 636 I C 1.985 178.207 176.117 0.175 0.000 1.107 636 I CA 1.311 62.640 61.300 0.048 0.000 1.373 636 I CB -0.732 37.288 38.000 0.034 0.000 1.055 636 I HN 0.204 nan 8.210 nan 0.000 0.418 637 R N 0.431 121.017 120.500 0.142 0.000 2.293 637 R HA -0.145 4.193 4.340 -0.004 0.000 0.219 637 R C 1.964 178.486 176.300 0.370 0.000 1.091 637 R CA 0.572 56.832 56.100 0.267 0.000 1.004 637 R CB -0.206 30.030 30.300 -0.107 0.000 0.865 637 R HN 0.580 nan 8.270 nan 0.000 0.469 638 Q N -0.141 119.760 119.800 0.168 0.000 2.369 638 Q HA -0.012 4.325 4.340 -0.004 0.000 0.206 638 Q C 1.754 177.818 176.000 0.108 0.000 0.963 638 Q CA 1.077 56.937 55.803 0.095 0.000 0.894 638 Q CB 0.170 28.824 28.738 -0.140 0.000 0.965 638 Q HN 0.322 nan 8.270 nan 0.000 0.475 639 A N 0.051 122.925 122.820 0.091 0.000 2.208 639 A HA 0.064 4.382 4.320 -0.004 0.000 0.209 639 A C 0.104 177.600 177.584 -0.147 0.000 1.161 639 A CA 0.087 52.084 52.037 -0.066 0.000 0.782 639 A CB 0.094 18.984 19.000 -0.184 0.000 0.816 639 A HN 0.160 nan 8.150 nan 0.000 0.477 640 F N 0.540 120.607 119.950 0.194 0.000 2.371 640 F HA 0.463 4.987 4.527 -0.004 0.000 0.363 640 F C 0.332 176.251 175.800 0.198 0.000 1.122 640 F CA -0.556 57.583 58.000 0.231 0.000 1.129 640 F CB 1.505 40.773 39.000 0.446 0.000 1.173 640 F HN 0.061 nan 8.300 nan 0.000 0.489 641 V N 1.736 121.785 119.914 0.225 0.000 3.126 641 V HA 0.758 4.875 4.120 -0.004 0.000 0.314 641 V C -2.860 173.315 176.094 0.135 0.000 1.138 641 V CA -3.250 59.154 62.300 0.172 0.000 1.034 641 V CB 1.891 33.775 31.823 0.101 0.000 1.075 641 V HN 0.322 nan 8.190 nan 0.000 0.442 642 P HA 0.202 nan 4.420 nan 0.000 0.269 642 P C 0.717 178.027 177.300 0.016 0.000 1.215 642 P CA 0.374 63.552 63.100 0.129 0.000 0.780 642 P CB 0.751 32.577 31.700 0.211 0.000 0.898 643 S N -0.197 115.463 115.700 -0.067 0.000 2.527 643 S HA 0.050 4.518 4.470 -0.004 0.000 0.222 643 S C 0.385 174.797 174.600 -0.313 0.000 0.985 643 S CA 0.425 58.520 58.200 -0.175 0.000 0.921 643 S CB -0.343 62.748 63.200 -0.183 0.000 0.772 643 S HN 0.464 nan 8.310 nan 0.000 0.529 644 E N 0.678 120.600 120.200 -0.463 0.000 2.369 644 E HA 0.495 4.842 4.350 -0.004 0.000 0.270 644 E C -1.123 175.324 176.600 -0.255 0.000 0.909 644 E CA -0.790 55.279 56.400 -0.551 0.000 0.775 644 E CB 2.080 31.051 29.700 -1.215 0.000 1.270 644 E HN 0.091 nan 8.360 nan 0.000 0.445 645 S N 1.769 117.394 115.700 -0.125 0.000 2.562 645 S HA 0.023 4.490 4.470 -0.004 0.000 0.281 645 S C -0.156 174.547 174.600 0.172 0.000 1.333 645 S CA 0.036 58.251 58.200 0.025 0.000 1.052 645 S CB 0.131 63.343 63.200 0.020 0.000 0.884 645 S HN 0.658 nan 8.310 nan 0.000 0.506 646 D N -0.551 119.964 120.400 0.191 0.000 3.041 646 D HA -0.136 4.502 4.640 -0.004 0.000 0.220 646 D C -0.854 175.649 176.300 0.339 0.000 1.157 646 D CA 1.007 55.142 54.000 0.225 0.000 0.876 646 D CB -1.109 39.800 40.800 0.182 0.000 1.107 646 D HN 0.495 nan 8.370 nan 0.000 0.422 647 W N 0.099 121.405 121.300 0.009 0.000 2.578 647 W HA 0.742 5.399 4.660 -0.004 0.000 0.364 647 W C 0.608 177.145 176.519 0.030 0.000 1.144 647 W CA -0.412 56.931 57.345 -0.004 0.000 1.242 647 W CB 0.687 30.135 29.460 -0.020 0.000 1.382 647 W HN -0.180 nan 8.180 nan 0.000 0.625 648 L N 2.373 123.726 121.223 0.217 0.000 2.359 648 L HA 0.503 4.840 4.340 -0.004 0.000 0.256 648 L C -0.722 176.273 176.870 0.208 0.000 1.026 648 L CA -1.328 53.635 54.840 0.205 0.000 0.828 648 L CB 1.706 43.878 42.059 0.189 0.000 1.406 648 L HN -0.011 nan 8.230 nan 0.000 0.413 649 I N 1.351 122.064 120.570 0.238 0.000 2.353 649 I HA 0.304 4.472 4.170 -0.004 0.000 0.293 649 I C -0.737 175.555 176.117 0.292 0.000 0.992 649 I CA -0.014 61.416 61.300 0.217 0.000 1.268 649 I CB 1.102 39.222 38.000 0.200 0.000 1.387 649 I HN 0.352 nan 8.210 nan 0.000 0.478 650 F N 5.615 125.617 119.950 0.086 0.000 2.477 650 F HA 0.719 5.244 4.527 -0.004 0.000 0.335 650 F C -0.467 175.383 175.800 0.083 0.000 1.130 650 F CA -0.493 57.576 58.000 0.116 0.000 0.948 650 F CB 1.473 40.478 39.000 0.009 0.000 1.154 650 F HN 0.500 nan 8.300 nan 0.000 0.439 651 A N 4.769 127.461 122.820 -0.212 0.000 2.330 651 A HA 0.897 5.214 4.320 -0.004 0.000 0.313 651 A C -1.404 176.052 177.584 -0.215 0.000 1.124 651 A CA -0.337 51.657 52.037 -0.072 0.000 0.774 651 A CB 0.945 20.003 19.000 0.098 0.000 1.198 651 A HN 1.161 nan 8.150 nan 0.000 0.465 652 A N 3.055 125.845 122.820 -0.051 0.000 2.343 652 A HA 0.784 5.101 4.320 -0.004 0.000 0.316 652 A C -1.003 176.551 177.584 -0.050 0.000 1.104 652 A CA -0.486 51.523 52.037 -0.047 0.000 0.768 652 A CB 0.917 19.958 19.000 0.069 0.000 1.213 652 A HN 0.916 nan 8.150 nan 0.000 0.456 653 D N 1.292 121.651 120.400 -0.068 0.000 2.732 653 D HA 0.376 5.014 4.640 -0.004 0.000 0.229 653 D C -1.328 174.934 176.300 -0.064 0.000 1.152 653 D CA -0.322 53.657 54.000 -0.034 0.000 0.854 653 D CB 0.927 41.761 40.800 0.058 0.000 1.590 653 D HN 0.412 nan 8.370 nan 0.000 0.468 654 Y N 0.455 120.772 120.300 0.029 0.000 2.425 654 Y HA 0.179 4.726 4.550 -0.004 0.000 0.331 654 Y C 1.388 177.291 175.900 0.005 0.000 1.157 654 Y CA 0.097 58.200 58.100 0.005 0.000 1.372 654 Y CB 1.296 39.746 38.460 -0.016 0.000 1.253 654 Y HN 0.306 nan 8.280 nan 0.000 0.536 655 S N 4.391 120.187 115.700 0.161 0.000 2.430 655 S HA 0.111 4.579 4.470 -0.004 0.000 0.289 655 S C -0.366 174.271 174.600 0.062 0.000 1.143 655 S CA -0.715 57.546 58.200 0.102 0.000 1.067 655 S CB 0.041 63.292 63.200 0.085 0.000 0.964 655 S HN 0.725 nan 8.310 nan 0.000 0.485 656 Q N 2.820 122.653 119.800 0.056 0.000 2.451 656 Q HA -0.220 4.118 4.340 -0.004 0.000 0.305 656 Q C 0.646 176.566 176.000 -0.134 0.000 1.345 656 Q CA 0.743 56.547 55.803 0.002 0.000 0.854 656 Q CB -2.193 26.604 28.738 0.098 0.000 1.162 656 Q HN 0.914 nan 8.270 nan 0.000 0.440 657 I N -0.692 119.815 120.570 -0.105 0.000 2.286 657 I HA -0.276 3.891 4.170 -0.004 0.000 0.248 657 I C 2.067 178.049 176.117 -0.225 0.000 1.115 657 I CA 1.539 62.706 61.300 -0.220 0.000 1.392 657 I CB 0.232 38.053 38.000 -0.298 0.000 1.065 657 I HN 0.359 nan 8.210 nan 0.000 0.418 658 E N 0.516 120.624 120.200 -0.153 0.000 2.051 658 E HA -0.239 4.108 4.350 -0.004 0.000 0.192 658 E C 2.245 178.770 176.600 -0.125 0.000 0.991 658 E CA 1.473 57.795 56.400 -0.130 0.000 0.799 658 E CB -0.159 29.476 29.700 -0.108 0.000 0.748 658 E HN 0.515 nan 8.360 nan 0.000 0.449 659 L N 0.381 121.543 121.223 -0.100 0.000 2.141 659 L HA -0.140 4.197 4.340 -0.004 0.000 0.209 659 L C 2.505 179.298 176.870 -0.129 0.000 1.094 659 L CA 0.892 55.731 54.840 -0.002 0.000 0.763 659 L CB -0.195 41.996 42.059 0.220 0.000 0.908 659 L HN 0.047 nan 8.230 nan 0.000 0.437 660 R N -0.888 119.299 120.500 -0.523 0.000 2.090 660 R HA -0.093 4.245 4.340 -0.004 0.000 0.228 660 R C 2.253 178.384 176.300 -0.282 0.000 1.110 660 R CA 0.900 56.576 56.100 -0.707 0.000 0.973 660 R CB -0.313 29.518 30.300 -0.780 0.000 0.869 660 R HN 0.142 nan 8.270 nan 0.000 0.440 661 V N 1.374 121.151 119.914 -0.228 0.000 2.343 661 V HA -0.225 3.893 4.120 -0.004 0.000 0.247 661 V C 2.148 178.189 176.094 -0.087 0.000 1.051 661 V CA 1.472 63.684 62.300 -0.146 0.000 1.036 661 V CB -0.391 31.339 31.823 -0.155 0.000 0.654 661 V HN 0.246 nan 8.190 nan 0.000 0.451 662 L N 0.978 122.142 121.223 -0.099 0.000 2.046 662 L HA -0.089 4.248 4.340 -0.004 0.000 0.208 662 L C 2.448 179.268 176.870 -0.083 0.000 1.077 662 L CA 2.409 57.181 54.840 -0.115 0.000 0.747 662 L CB -1.010 41.019 42.059 -0.050 0.000 0.896 662 L HN 0.222 nan 8.230 nan 0.000 0.432 663 A N -1.300 121.531 122.820 0.018 0.000 1.908 663 A HA -0.319 3.999 4.320 -0.004 0.000 0.218 663 A C 2.279 179.883 177.584 0.033 0.000 1.181 663 A CA 1.935 54.024 52.037 0.086 0.000 0.627 663 A CB -1.064 18.071 19.000 0.226 0.000 0.818 663 A HN 0.759 nan 8.150 nan 0.000 0.445 664 H N 0.713 119.737 119.070 -0.076 0.000 2.276 664 H HA -0.083 4.471 4.556 -0.004 0.000 0.301 664 H C 1.886 177.149 175.328 -0.109 0.000 1.073 664 H CA 2.168 58.168 56.048 -0.081 0.000 1.311 664 H CB -0.330 29.372 29.762 -0.101 0.000 1.379 664 H HN 0.520 nan 8.280 nan 0.000 0.494 665 I N -1.552 118.918 120.570 -0.166 0.000 2.394 665 I HA -0.016 4.152 4.170 -0.004 0.000 0.251 665 I C 2.329 178.220 176.117 -0.377 0.000 1.136 665 I CA 1.565 62.688 61.300 -0.295 0.000 1.425 665 I CB -0.535 37.271 38.000 -0.323 0.000 1.079 665 I HN 0.316 nan 8.210 nan 0.000 0.425 666 A N 0.414 122.997 122.820 -0.395 0.000 2.123 666 A HA 0.013 4.330 4.320 -0.004 0.000 0.214 666 A C 1.228 178.785 177.584 -0.045 0.000 1.152 666 A CA 0.448 52.365 52.037 -0.200 0.000 0.728 666 A CB -0.532 18.399 19.000 -0.115 0.000 0.814 666 A HN 0.610 nan 8.150 nan 0.000 0.464 667 E N 0.473 120.622 120.200 -0.085 0.000 2.360 667 E HA -0.189 4.159 4.350 -0.004 0.000 0.238 667 E C -0.622 175.989 176.600 0.019 0.000 1.186 667 E CA 0.638 57.010 56.400 -0.046 0.000 0.719 667 E CB -1.250 28.416 29.700 -0.057 0.000 1.236 667 E HN 0.723 nan 8.360 nan 0.000 0.386 668 D N 0.458 120.892 120.400 0.057 0.000 2.325 668 D HA 0.005 4.643 4.640 -0.004 0.000 0.251 668 D C 0.753 177.110 176.300 0.095 0.000 1.196 668 D CA -0.277 53.786 54.000 0.105 0.000 0.866 668 D CB 0.829 41.743 40.800 0.190 0.000 1.101 668 D HN -0.004 nan 8.370 nan 0.000 0.476 669 D N 3.303 123.737 120.400 0.056 0.000 2.104 669 D HA -0.209 4.428 4.640 -0.004 0.000 0.194 669 D C 1.498 177.818 176.300 0.034 0.000 0.994 669 D CA 1.048 55.068 54.000 0.033 0.000 0.830 669 D CB -0.015 40.787 40.800 0.004 0.000 0.959 669 D HN 0.488 nan 8.370 nan 0.000 0.452 670 N N 0.139 118.845 118.700 0.011 0.000 2.084 670 N HA -0.125 4.612 4.740 -0.004 0.000 0.190 670 N C 1.696 177.276 175.510 0.117 0.000 1.030 670 N CA 0.537 53.565 53.050 -0.035 0.000 0.849 670 N CB -0.387 37.925 38.487 -0.292 0.000 1.012 670 N HN 0.058 nan 8.380 nan 0.000 0.423 671 L N 0.429 121.827 121.223 0.292 0.000 2.093 671 L HA 0.057 4.395 4.340 -0.004 0.000 0.208 671 L C 2.172 179.156 176.870 0.191 0.000 1.085 671 L CA 1.444 56.451 54.840 0.278 0.000 0.755 671 L CB -0.502 41.712 42.059 0.258 0.000 0.904 671 L HN 0.274 nan 8.230 nan 0.000 0.435 672 M N -1.208 118.498 119.600 0.177 0.000 2.132 672 M HA -0.193 4.285 4.480 -0.004 0.000 0.263 672 M C 2.144 178.524 176.300 0.134 0.000 1.065 672 M CA 1.756 57.162 55.300 0.177 0.000 1.122 672 M CB -0.365 32.304 32.600 0.115 0.000 1.365 672 M HN 0.232 nan 8.290 nan 0.000 0.411 673 E N 0.950 121.195 120.200 0.075 0.000 2.077 673 E HA -0.135 4.212 4.350 -0.004 0.000 0.193 673 E C 1.828 178.437 176.600 0.014 0.000 0.989 673 E CA 1.814 58.237 56.400 0.038 0.000 0.800 673 E CB -0.165 29.540 29.700 0.008 0.000 0.746 673 E HN 0.381 nan 8.360 nan 0.000 0.452 674 A N -0.154 122.647 122.820 -0.031 0.000 1.892 674 A HA -0.170 4.147 4.320 -0.004 0.000 0.218 674 A C 2.179 179.653 177.584 -0.184 0.000 1.188 674 A CA 1.685 53.630 52.037 -0.153 0.000 0.631 674 A CB -1.081 17.757 19.000 -0.271 0.000 0.822 674 A HN 0.425 nan 8.150 nan 0.000 0.447 675 F N -0.765 119.200 119.950 0.026 0.000 2.325 675 F HA -0.027 4.497 4.527 -0.004 0.000 0.299 675 F C 2.556 178.365 175.800 0.016 0.000 1.090 675 F CA 0.951 58.959 58.000 0.014 0.000 1.392 675 F CB -0.055 38.951 39.000 0.010 0.000 1.053 675 F HN 0.093 nan 8.300 nan 0.000 0.521 676 R N 0.110 120.715 120.500 0.174 0.000 2.148 676 R HA -0.050 4.288 4.340 -0.004 0.000 0.227 676 R C 1.678 178.022 176.300 0.073 0.000 1.103 676 R CA 0.867 57.032 56.100 0.109 0.000 0.983 676 R CB -0.165 30.182 30.300 0.079 0.000 0.874 676 R HN 0.247 nan 8.270 nan 0.000 0.451 677 R N 0.273 120.803 120.500 0.050 0.000 2.317 677 R HA -0.003 4.334 4.340 -0.004 0.000 0.208 677 R C -0.162 176.157 176.300 0.031 0.000 0.914 677 R CA 0.105 56.220 56.100 0.026 0.000 1.060 677 R CB 0.139 30.439 30.300 -0.001 0.000 1.015 677 R HN 0.036 nan 8.270 nan 0.000 0.498 678 D N 1.216 121.656 120.400 0.067 0.000 2.689 678 D HA -0.170 4.467 4.640 -0.004 0.000 0.237 678 D C -0.738 175.579 176.300 0.029 0.000 1.148 678 D CA 0.570 54.623 54.000 0.089 0.000 0.656 678 D CB -0.957 39.891 40.800 0.080 0.000 1.050 678 D HN 0.196 nan 8.370 nan 0.000 0.426 679 L N -0.080 121.121 121.223 -0.037 0.000 2.466 679 L HA 0.234 4.571 4.340 -0.004 0.000 0.257 679 L C 1.181 178.000 176.870 -0.086 0.000 1.189 679 L CA -0.528 54.272 54.840 -0.067 0.000 0.813 679 L CB 0.339 42.336 42.059 -0.104 0.000 1.118 679 L HN 0.098 nan 8.230 nan 0.000 0.471 680 D N 1.328 121.691 120.400 -0.062 0.000 2.342 680 D HA -0.018 4.620 4.640 -0.004 0.000 0.260 680 D C 0.758 176.981 176.300 -0.128 0.000 1.278 680 D CA -0.098 53.867 54.000 -0.060 0.000 0.910 680 D CB 0.945 41.739 40.800 -0.010 0.000 1.079 680 D HN 0.399 nan 8.370 nan 0.000 0.496 681 I N 5.207 125.631 120.570 -0.243 0.000 2.361 681 I HA -0.262 3.906 4.170 -0.004 0.000 0.251 681 I C 1.741 177.728 176.117 -0.218 0.000 1.133 681 I CA 1.474 62.573 61.300 -0.336 0.000 1.413 681 I CB -0.181 37.556 38.000 -0.439 0.000 1.073 681 I HN 0.494 nan 8.210 nan 0.000 0.424 682 H N -0.799 118.273 119.070 0.003 0.000 2.403 682 H HA 0.022 4.575 4.556 -0.004 0.000 0.298 682 H C 2.210 177.548 175.328 0.017 0.000 1.059 682 H CA 1.718 57.776 56.048 0.018 0.000 1.363 682 H CB -0.837 28.945 29.762 0.034 0.000 1.410 682 H HN 0.287 nan 8.280 nan 0.000 0.528 683 T N 1.151 115.769 114.554 0.108 0.000 2.777 683 T HA -0.119 4.228 4.350 -0.004 0.000 0.266 683 T C 2.111 176.839 174.700 0.046 0.000 1.040 683 T CA 1.615 63.758 62.100 0.072 0.000 1.141 683 T CB 0.110 69.004 68.868 0.043 0.000 0.868 683 T HN 0.181 nan 8.240 nan 0.000 0.444 684 K N 1.334 121.740 120.400 0.010 0.000 2.057 684 K HA -0.062 4.256 4.320 -0.004 0.000 0.207 684 K C 2.171 178.800 176.600 0.048 0.000 1.049 684 K CA 1.736 58.025 56.287 0.003 0.000 0.931 684 K CB -0.940 31.534 32.500 -0.043 0.000 0.714 684 K HN 0.209 nan 8.250 nan 0.000 0.440 685 T N 0.374 114.975 114.554 0.079 0.000 2.821 685 T HA -0.046 4.302 4.350 -0.004 0.000 0.267 685 T C 1.811 176.513 174.700 0.003 0.000 1.046 685 T CA 1.290 63.467 62.100 0.128 0.000 1.139 685 T CB -0.469 68.481 68.868 0.137 0.000 0.871 685 T HN 0.402 nan 8.240 nan 0.000 0.454 686 A N 1.481 124.314 122.820 0.021 0.000 1.902 686 A HA -0.054 4.264 4.320 -0.004 0.000 0.217 686 A C 2.332 179.951 177.584 0.058 0.000 1.181 686 A CA 1.494 53.560 52.037 0.048 0.000 0.623 686 A CB -0.702 18.437 19.000 0.232 0.000 0.818 686 A HN 0.444 nan 8.150 nan 0.000 0.443 687 M N -0.478 119.153 119.600 0.052 0.000 2.082 687 M HA -0.201 4.277 4.480 -0.004 0.000 0.258 687 M C 1.587 177.872 176.300 -0.025 0.000 1.069 687 M CA 1.910 57.229 55.300 0.031 0.000 1.102 687 M CB -0.583 32.022 32.600 0.007 0.000 1.336 687 M HN 0.331 nan 8.290 nan 0.000 0.404 688 D N 0.503 120.857 120.400 -0.076 0.000 2.091 688 D HA -0.087 4.550 4.640 -0.004 0.000 0.199 688 D C 1.881 178.075 176.300 -0.177 0.000 0.980 688 D CA 1.430 55.342 54.000 -0.146 0.000 0.831 688 D CB -0.432 40.233 40.800 -0.226 0.000 0.987 688 D HN 0.543 nan 8.370 nan 0.000 0.460 689 I N -2.599 117.808 120.570 -0.271 0.000 2.546 689 I HA -0.084 4.083 4.170 -0.004 0.000 0.255 689 I C 1.128 176.996 176.117 -0.416 0.000 1.163 689 I CA 1.102 62.158 61.300 -0.407 0.000 1.457 689 I CB -0.318 37.299 38.000 -0.637 0.000 1.092 689 I HN -0.230 nan 8.210 nan 0.000 0.434 690 F N 1.715 121.631 119.950 -0.058 0.000 2.695 690 F HA 0.297 4.822 4.527 -0.004 0.000 0.303 690 F C 0.618 176.401 175.800 -0.028 0.000 1.091 690 F CA -0.819 57.151 58.000 -0.049 0.000 1.300 690 F CB -0.733 38.224 39.000 -0.071 0.000 1.071 690 F HN 0.151 nan 8.300 nan 0.000 0.578 691 Q N 0.596 120.444 119.800 0.080 0.000 2.453 691 Q HA -0.124 4.214 4.340 -0.004 0.000 0.330 691 Q C -0.641 175.391 176.000 0.054 0.000 1.417 691 Q CA 0.501 56.329 55.803 0.042 0.000 0.902 691 Q CB -1.880 26.881 28.738 0.038 0.000 1.154 691 Q HN 0.322 nan 8.270 nan 0.000 0.395 692 V N -3.466 116.482 119.914 0.057 0.000 3.159 692 V HA 0.862 4.980 4.120 -0.004 0.000 0.308 692 V C 0.410 176.519 176.094 0.025 0.000 1.190 692 V CA -0.505 61.821 62.300 0.044 0.000 1.037 692 V CB 2.175 34.033 31.823 0.059 0.000 1.060 692 V HN 0.393 nan 8.190 nan 0.000 0.437 693 S N -0.168 115.540 115.700 0.014 0.000 2.634 693 S HA 0.287 4.754 4.470 -0.004 0.000 0.261 693 S C 0.969 175.575 174.600 0.011 0.000 1.271 693 S CA 0.604 58.808 58.200 0.006 0.000 0.985 693 S CB 0.999 64.200 63.200 0.001 0.000 0.968 693 S HN 1.092 nan 8.310 nan 0.000 0.568 694 E N 0.442 120.645 120.200 0.005 0.000 2.085 694 E HA -0.235 4.113 4.350 -0.004 0.000 0.194 694 E C 0.882 177.487 176.600 0.008 0.000 0.994 694 E CA 1.669 58.074 56.400 0.008 0.000 0.801 694 E CB -0.275 29.426 29.700 0.001 0.000 0.743 694 E HN 0.721 nan 8.360 nan 0.000 0.453 695 D N 0.439 120.841 120.400 0.003 0.000 2.218 695 D HA -0.139 4.499 4.640 -0.004 0.000 0.204 695 D C 1.299 177.599 176.300 0.000 0.000 0.976 695 D CA 0.909 54.909 54.000 0.001 0.000 0.853 695 D CB -0.085 40.714 40.800 -0.002 0.000 0.939 695 D HN 0.411 nan 8.370 nan 0.000 0.481 696 E N 0.208 120.410 120.200 0.003 0.000 2.481 696 E HA 0.026 4.374 4.350 -0.004 0.000 0.195 696 E C 0.230 176.831 176.600 0.001 0.000 1.047 696 E CA -0.094 56.306 56.400 0.001 0.000 0.867 696 E CB 0.715 30.418 29.700 0.005 0.000 0.858 696 E HN 0.001 nan 8.360 nan 0.000 0.513 697 V N 3.261 123.182 119.914 0.013 0.000 2.446 697 V HA -0.011 4.106 4.120 -0.004 0.000 0.276 697 V C 0.742 176.834 176.094 -0.003 0.000 1.030 697 V CA 0.084 62.397 62.300 0.021 0.000 1.033 697 V CB 0.301 32.151 31.823 0.045 0.000 0.993 697 V HN 0.218 nan 8.190 nan 0.000 0.477 698 T N 3.683 118.218 114.554 -0.031 0.000 2.874 698 T HA 0.362 4.710 4.350 -0.004 0.000 0.281 698 T C -1.704 172.975 174.700 -0.035 0.000 0.994 698 T CA -1.919 60.156 62.100 -0.041 0.000 1.015 698 T CB 1.569 70.396 68.868 -0.068 0.000 1.028 698 T HN 0.352 nan 8.240 nan 0.000 0.523 699 P HA -0.086 nan 4.420 nan 0.000 0.215 699 P C 1.448 178.725 177.300 -0.038 0.000 1.153 699 P CA 0.931 64.015 63.100 -0.027 0.000 0.853 699 P CB -0.032 31.652 31.700 -0.027 0.000 0.788 700 N N -1.278 117.388 118.700 -0.056 0.000 2.166 700 N HA -0.114 4.623 4.740 -0.004 0.000 0.186 700 N C 1.624 177.084 175.510 -0.083 0.000 1.019 700 N CA 1.278 54.288 53.050 -0.067 0.000 0.856 700 N CB -0.577 37.864 38.487 -0.077 0.000 0.993 700 N HN 0.035 nan 8.380 nan 0.000 0.426 701 M N -0.475 119.054 119.600 -0.118 0.000 2.132 701 M HA -0.099 4.378 4.480 -0.004 0.000 0.263 701 M C 2.276 178.630 176.300 0.090 0.000 1.065 701 M CA 1.175 56.397 55.300 -0.130 0.000 1.122 701 M CB -0.140 32.350 32.600 -0.184 0.000 1.365 701 M HN 0.130 nan 8.290 nan 0.000 0.411 702 R N 0.369 120.898 120.500 0.049 0.000 2.075 702 R HA -0.151 4.186 4.340 -0.004 0.000 0.232 702 R C 2.312 178.613 176.300 0.002 0.000 1.126 702 R CA 1.520 57.657 56.100 0.062 0.000 0.963 702 R CB -0.182 30.146 30.300 0.047 0.000 0.858 702 R HN 0.267 nan 8.270 nan 0.000 0.435 703 R N 0.410 120.889 120.500 -0.035 0.000 2.083 703 R HA -0.166 4.171 4.340 -0.004 0.000 0.237 703 R C 2.117 178.364 176.300 -0.088 0.000 1.137 703 R CA 2.018 58.065 56.100 -0.089 0.000 0.951 703 R CB -0.101 30.155 30.300 -0.073 0.000 0.851 703 R HN 0.404 nan 8.270 nan 0.000 0.434 704 Q N -0.524 119.269 119.800 -0.012 0.000 2.123 704 Q HA -0.065 4.273 4.340 -0.004 0.000 0.199 704 Q C 2.120 178.115 176.000 -0.007 0.000 0.966 704 Q CA 1.261 57.082 55.803 0.031 0.000 0.845 704 Q CB -0.001 28.806 28.738 0.115 0.000 0.907 704 Q HN 0.441 nan 8.270 nan 0.000 0.439 705 A N 1.757 124.592 122.820 0.026 0.000 1.930 705 A HA -0.208 4.109 4.320 -0.004 0.000 0.217 705 A C 2.045 179.609 177.584 -0.034 0.000 1.175 705 A CA 1.530 53.550 52.037 -0.028 0.000 0.627 705 A CB -0.373 18.651 19.000 0.041 0.000 0.815 705 A HN 0.214 nan 8.150 nan 0.000 0.443 706 K N -0.181 120.139 120.400 -0.133 0.000 2.057 706 K HA -0.092 4.225 4.320 -0.004 0.000 0.207 706 K C 2.109 178.537 176.600 -0.285 0.000 1.049 706 K CA 1.257 57.309 56.287 -0.391 0.000 0.931 706 K CB -0.338 31.745 32.500 -0.695 0.000 0.714 706 K HN 0.350 nan 8.250 nan 0.000 0.440 707 A N 0.589 123.243 122.820 -0.278 0.000 1.933 707 A HA -0.095 4.222 4.320 -0.004 0.000 0.218 707 A C 2.197 179.724 177.584 -0.095 0.000 1.175 707 A CA 1.524 53.416 52.037 -0.242 0.000 0.628 707 A CB -0.520 18.392 19.000 -0.147 0.000 0.814 707 A HN 0.185 nan 8.150 nan 0.000 0.444 708 V N 0.897 120.762 119.914 -0.082 0.000 2.358 708 V HA -0.242 3.876 4.120 -0.004 0.000 0.246 708 V C 2.285 178.255 176.094 -0.207 0.000 1.047 708 V CA 2.055 64.275 62.300 -0.132 0.000 1.035 708 V CB -0.899 30.828 31.823 -0.159 0.000 0.658 708 V HN 0.550 nan 8.190 nan 0.000 0.452 709 N N -0.149 118.496 118.700 -0.091 0.000 2.166 709 N HA -0.116 4.622 4.740 -0.004 0.000 0.186 709 N C 1.782 177.273 175.510 -0.032 0.000 1.019 709 N CA 1.535 54.554 53.050 -0.052 0.000 0.856 709 N CB -0.423 38.178 38.487 0.189 0.000 0.993 709 N HN 0.514 nan 8.380 nan 0.000 0.426 710 F N 0.902 120.680 119.950 -0.286 0.000 2.102 710 F HA -0.091 4.434 4.527 -0.004 0.000 0.298 710 F C 2.574 178.012 175.800 -0.604 0.000 1.105 710 F CA 0.882 58.570 58.000 -0.520 0.000 1.239 710 F CB -0.436 38.277 39.000 -0.477 0.000 0.991 710 F HN 0.118 nan 8.300 nan 0.000 0.474 711 G N 0.353 109.085 108.800 -0.113 0.000 2.422 711 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.218 711 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.218 711 G C 1.600 176.456 174.900 -0.073 0.000 1.146 711 G CA 0.671 45.745 45.100 -0.044 0.000 0.769 711 G HN 0.183 nan 8.290 nan 0.000 0.547 712 I N 0.851 121.303 120.570 -0.196 0.000 2.226 712 I HA -0.109 4.059 4.170 -0.004 0.000 0.245 712 I C 2.892 178.977 176.117 -0.054 0.000 1.100 712 I CA 0.842 62.028 61.300 -0.190 0.000 1.374 712 I CB -0.919 36.827 38.000 -0.423 0.000 1.057 712 I HN 0.047 nan 8.210 nan 0.000 0.413 713 V N -0.234 119.612 119.914 -0.113 0.000 2.548 713 V HA -0.248 3.870 4.120 -0.004 0.000 0.249 713 V C 2.228 178.395 176.094 0.122 0.000 1.055 713 V CA 1.357 63.629 62.300 -0.047 0.000 1.065 713 V CB -0.718 31.001 31.823 -0.172 0.000 0.681 713 V HN 0.362 nan 8.190 nan 0.000 0.462 714 Y N 0.374 120.680 120.300 0.009 0.000 2.516 714 Y HA 0.307 4.855 4.550 -0.004 0.000 0.291 714 Y C 1.486 177.414 175.900 0.047 0.000 1.131 714 Y CA 0.158 58.276 58.100 0.030 0.000 1.281 714 Y CB 0.339 38.829 38.460 0.050 0.000 1.013 714 Y HN 0.428 nan 8.280 nan 0.000 0.554 715 G N 1.670 110.592 108.800 0.204 0.000 2.798 715 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.658 715 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.658 715 G C -0.962 174.019 174.900 0.135 0.000 1.148 715 G CA -0.925 44.263 45.100 0.147 0.000 1.200 715 G HN 0.118 nan 8.290 nan 0.000 0.519 716 I N 2.175 122.819 120.570 0.124 0.000 2.752 716 I HA 0.586 4.753 4.170 -0.004 0.000 0.287 716 I C 0.758 176.950 176.117 0.125 0.000 1.188 716 I CA 0.957 62.319 61.300 0.103 0.000 1.427 716 I CB 1.163 39.202 38.000 0.065 0.000 1.365 716 I HN 1.260 nan 8.210 nan 0.000 0.585 717 S N 4.050 119.818 115.700 0.113 0.000 2.535 717 S HA 0.362 4.829 4.470 -0.004 0.000 0.272 717 S C 0.146 174.822 174.600 0.126 0.000 1.149 717 S CA -0.338 57.942 58.200 0.133 0.000 0.888 717 S CB 1.343 64.623 63.200 0.133 0.000 1.110 717 S HN 0.660 nan 8.310 nan 0.000 0.463 718 D N 1.598 122.082 120.400 0.140 0.000 2.144 718 D HA -0.222 4.415 4.640 -0.004 0.000 0.199 718 D C 1.405 177.768 176.300 0.105 0.000 0.984 718 D CA 1.492 55.555 54.000 0.106 0.000 0.834 718 D CB -0.660 40.201 40.800 0.101 0.000 0.955 718 D HN 0.635 nan 8.370 nan 0.000 0.465 719 Y N 1.610 121.939 120.300 0.049 0.000 2.181 719 Y HA 0.002 4.550 4.550 -0.004 0.000 0.288 719 Y C 2.581 178.503 175.900 0.036 0.000 1.146 719 Y CA 2.118 60.241 58.100 0.039 0.000 1.164 719 Y CB -0.521 37.970 38.460 0.052 0.000 0.982 719 Y HN 0.039 nan 8.280 nan 0.000 0.515 720 G N 0.136 108.956 108.800 0.034 0.000 2.404 720 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.215 720 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.215 720 G C 1.555 176.423 174.900 -0.054 0.000 1.174 720 G CA 0.991 46.074 45.100 -0.027 0.000 0.780 720 G HN 0.438 nan 8.290 nan 0.000 0.537 721 L N 1.311 122.528 121.223 -0.010 0.000 2.093 721 L HA 0.236 4.574 4.340 -0.004 0.000 0.208 721 L C 3.024 179.867 176.870 -0.046 0.000 1.085 721 L CA 1.952 56.791 54.840 -0.002 0.000 0.755 721 L CB -0.646 41.431 42.059 0.031 0.000 0.904 721 L HN 0.227 nan 8.230 nan 0.000 0.435 722 A N -0.875 121.888 122.820 -0.095 0.000 1.902 722 A HA -0.297 4.020 4.320 -0.004 0.000 0.217 722 A C 2.325 179.814 177.584 -0.158 0.000 1.181 722 A CA 1.863 53.825 52.037 -0.125 0.000 0.623 722 A CB -0.730 18.196 19.000 -0.125 0.000 0.818 722 A HN 0.663 nan 8.150 nan 0.000 0.443 723 Q N -0.240 119.400 119.800 -0.266 0.000 2.119 723 Q HA -0.198 4.139 4.340 -0.004 0.000 0.201 723 Q C 2.116 178.050 176.000 -0.110 0.000 0.972 723 Q CA 1.645 57.304 55.803 -0.239 0.000 0.847 723 Q CB -0.268 28.247 28.738 -0.372 0.000 0.903 723 Q HN 0.750 nan 8.270 nan 0.000 0.433 724 N N 0.180 118.834 118.700 -0.078 0.000 2.142 724 N HA -0.126 4.611 4.740 -0.004 0.000 0.186 724 N C 1.600 177.094 175.510 -0.027 0.000 1.023 724 N CA 1.061 54.093 53.050 -0.030 0.000 0.852 724 N CB -0.012 38.474 38.487 -0.002 0.000 0.998 724 N HN 0.343 nan 8.380 nan 0.000 0.424 725 L N 0.474 121.685 121.223 -0.020 0.000 2.591 725 L HA 0.118 4.456 4.340 -0.004 0.000 0.228 725 L C -0.102 176.763 176.870 -0.007 0.000 1.133 725 L CA 0.037 54.879 54.840 0.003 0.000 0.880 725 L CB -0.213 41.882 42.059 0.060 0.000 1.033 725 L HN 0.137 nan 8.230 nan 0.000 0.450 726 N N 1.501 120.183 118.700 -0.029 0.000 2.756 726 N HA -0.173 4.565 4.740 -0.004 0.000 0.248 726 N C -0.433 175.060 175.510 -0.029 0.000 1.062 726 N CA 1.221 54.255 53.050 -0.026 0.000 0.696 726 N CB -1.441 37.041 38.487 -0.009 0.000 0.946 726 N HN 0.525 nan 8.380 nan 0.000 0.548 727 I N -3.897 116.643 120.570 -0.051 0.000 3.322 727 I HA 0.639 4.807 4.170 -0.004 0.000 0.313 727 I C 0.764 176.835 176.117 -0.077 0.000 1.129 727 I CA -1.059 60.200 61.300 -0.068 0.000 0.963 727 I CB 1.843 39.776 38.000 -0.112 0.000 1.273 727 I HN 0.046 nan 8.210 nan 0.000 0.473 728 S N 0.868 116.518 115.700 -0.083 0.000 2.603 728 S HA 0.389 4.857 4.470 -0.004 0.000 0.268 728 S C 0.821 175.380 174.600 -0.068 0.000 1.317 728 S CA -0.502 57.663 58.200 -0.059 0.000 1.012 728 S CB 1.510 64.682 63.200 -0.047 0.000 0.926 728 S HN 0.771 nan 8.310 nan 0.000 0.539 729 R N 0.903 121.390 120.500 -0.022 0.000 2.091 729 R HA -0.103 4.235 4.340 -0.004 0.000 0.238 729 R C 2.375 178.662 176.300 -0.022 0.000 1.136 729 R CA 1.808 57.910 56.100 0.003 0.000 0.959 729 R CB -0.387 29.950 30.300 0.062 0.000 0.856 729 R HN 0.823 nan 8.270 nan 0.000 0.437 730 K N 1.273 121.657 120.400 -0.028 0.000 2.032 730 K HA -0.204 4.113 4.320 -0.004 0.000 0.209 730 K C 1.688 178.238 176.600 -0.083 0.000 1.048 730 K CA 1.778 58.045 56.287 -0.032 0.000 0.927 730 K CB 0.069 32.555 32.500 -0.023 0.000 0.712 730 K HN 0.208 nan 8.250 nan 0.000 0.441 731 E N -0.043 120.069 120.200 -0.147 0.000 2.077 731 E HA -0.182 4.165 4.350 -0.004 0.000 0.193 731 E C 2.000 178.307 176.600 -0.488 0.000 0.989 731 E CA 1.049 57.269 56.400 -0.301 0.000 0.800 731 E CB -0.125 29.381 29.700 -0.324 0.000 0.746 731 E HN 0.453 nan 8.360 nan 0.000 0.452 732 A N 1.557 124.182 122.820 -0.325 0.000 1.898 732 A HA -0.091 4.226 4.320 -0.004 0.000 0.216 732 A C 2.415 179.956 177.584 -0.073 0.000 1.181 732 A CA 1.581 53.478 52.037 -0.234 0.000 0.620 732 A CB -0.635 18.306 19.000 -0.099 0.000 0.819 732 A HN 0.288 nan 8.150 nan 0.000 0.442 733 A N -0.019 122.782 122.820 -0.031 0.000 1.940 733 A HA -0.207 4.111 4.320 -0.004 0.000 0.219 733 A C 1.909 179.537 177.584 0.073 0.000 1.176 733 A CA 1.728 53.791 52.037 0.044 0.000 0.631 733 A CB -0.547 18.481 19.000 0.047 0.000 0.814 733 A HN 0.662 nan 8.150 nan 0.000 0.446 734 E N -0.851 119.370 120.200 0.036 0.000 2.072 734 E HA -0.133 4.214 4.350 -0.004 0.000 0.191 734 E C 1.812 178.562 176.600 0.250 0.000 0.985 734 E CA 1.057 57.523 56.400 0.110 0.000 0.801 734 E CB -0.345 29.401 29.700 0.078 0.000 0.750 734 E HN 0.794 nan 8.360 nan 0.000 0.452 735 F N 0.911 120.891 119.950 0.049 0.000 2.095 735 F HA -0.214 4.310 4.527 -0.004 0.000 0.298 735 F C 2.411 178.199 175.800 -0.020 0.000 1.104 735 F CA 0.401 58.410 58.000 0.014 0.000 1.232 735 F CB -0.172 38.839 39.000 0.019 0.000 0.987 735 F HN 0.002 nan 8.300 nan 0.000 0.475 736 I N 0.243 120.921 120.570 0.180 0.000 2.226 736 I HA -0.305 3.862 4.170 -0.004 0.000 0.245 736 I C 2.429 178.582 176.117 0.059 0.000 1.100 736 I CA 1.530 62.836 61.300 0.010 0.000 1.374 736 I CB -0.541 37.485 38.000 0.044 0.000 1.057 736 I HN 0.192 nan 8.210 nan 0.000 0.413 737 E N 1.092 121.395 120.200 0.172 0.000 2.077 737 E HA -0.243 4.104 4.350 -0.004 0.000 0.193 737 E C 2.388 179.095 176.600 0.177 0.000 0.989 737 E CA 1.080 57.611 56.400 0.219 0.000 0.800 737 E CB 0.111 29.913 29.700 0.170 0.000 0.746 737 E HN 0.249 nan 8.360 nan 0.000 0.452 738 R N -0.230 120.349 120.500 0.131 0.000 2.096 738 R HA -0.161 4.177 4.340 -0.004 0.000 0.235 738 R C 2.223 178.546 176.300 0.038 0.000 1.127 738 R CA 1.362 57.502 56.100 0.066 0.000 0.968 738 R CB -1.095 29.221 30.300 0.028 0.000 0.861 738 R HN 0.418 nan 8.270 nan 0.000 0.440 739 Y N 0.502 120.758 120.300 -0.075 0.000 2.145 739 Y HA -0.228 4.320 4.550 -0.004 0.000 0.286 739 Y C 1.875 177.826 175.900 0.085 0.000 1.145 739 Y CA 1.577 59.641 58.100 -0.059 0.000 1.148 739 Y CB -0.349 37.935 38.460 -0.292 0.000 0.981 739 Y HN -0.130 nan 8.280 nan 0.000 0.507 740 F N 0.494 120.609 119.950 0.276 0.000 2.365 740 F HA -0.063 4.461 4.527 -0.004 0.000 0.300 740 F C 2.171 177.997 175.800 0.043 0.000 1.090 740 F CA 1.244 59.355 58.000 0.186 0.000 1.408 740 F CB -0.728 38.395 39.000 0.206 0.000 1.060 740 F HN 0.106 nan 8.300 nan 0.000 0.534 741 E N -0.368 119.928 120.200 0.160 0.000 2.107 741 E HA -0.087 4.260 4.350 -0.004 0.000 0.191 741 E C 2.290 178.836 176.600 -0.090 0.000 0.982 741 E CA 1.193 57.618 56.400 0.042 0.000 0.809 741 E CB -0.176 29.537 29.700 0.022 0.000 0.756 741 E HN 0.084 nan 8.360 nan 0.000 0.459 742 S N -0.788 114.779 115.700 -0.222 0.000 2.478 742 S HA 0.101 4.568 4.470 -0.004 0.000 0.222 742 S C 0.000 174.083 174.600 -0.863 0.000 1.008 742 S CA 0.276 58.146 58.200 -0.551 0.000 0.928 742 S CB 0.176 62.950 63.200 -0.711 0.000 0.781 742 S HN 0.136 nan 8.310 nan 0.000 0.518 743 F N 1.597 121.400 119.950 -0.244 0.000 2.523 743 F HA 0.347 4.872 4.527 -0.004 0.000 0.322 743 F C -1.903 173.926 175.800 0.048 0.000 1.361 743 F CA -2.091 55.810 58.000 -0.164 0.000 1.151 743 F CB 1.214 39.989 39.000 -0.374 0.000 1.391 743 F HN -0.021 nan 8.300 nan 0.000 0.566 744 P HA -0.131 nan 4.420 nan 0.000 0.220 744 P C 1.700 179.079 177.300 0.130 0.000 1.148 744 P CA 1.389 64.562 63.100 0.121 0.000 0.803 744 P CB 0.333 32.059 31.700 0.043 0.000 0.782 745 G N 0.463 109.351 108.800 0.145 0.000 2.402 745 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.216 745 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.216 745 G C 1.716 176.740 174.900 0.207 0.000 1.162 745 G CA 0.635 45.820 45.100 0.142 0.000 0.777 745 G HN 0.169 nan 8.290 nan 0.000 0.539 746 V N 0.839 120.930 119.914 0.295 0.000 2.343 746 V HA -0.155 3.962 4.120 -0.004 0.000 0.247 746 V C 2.660 178.965 176.094 0.350 0.000 1.051 746 V CA 2.203 64.734 62.300 0.384 0.000 1.036 746 V CB -0.399 31.736 31.823 0.520 0.000 0.654 746 V HN 0.415 nan 8.190 nan 0.000 0.451 747 K N 0.439 120.979 120.400 0.233 0.000 2.009 747 K HA -0.255 4.063 4.320 -0.004 0.000 0.210 747 K C 2.435 178.933 176.600 -0.169 0.000 1.049 747 K CA 1.998 58.098 56.287 -0.311 0.000 0.929 747 K CB -0.227 32.025 32.500 -0.413 0.000 0.714 747 K HN 0.332 nan 8.250 nan 0.000 0.440 748 R N -0.419 120.064 120.500 -0.028 0.000 2.105 748 R HA -0.220 4.118 4.340 -0.004 0.000 0.239 748 R C 2.334 178.638 176.300 0.006 0.000 1.135 748 R CA 1.787 57.877 56.100 -0.016 0.000 0.967 748 R CB -0.501 29.814 30.300 0.026 0.000 0.861 748 R HN 0.354 nan 8.270 nan 0.000 0.442 749 Y N 0.668 120.964 120.300 -0.007 0.000 2.145 749 Y HA -0.198 4.349 4.550 -0.004 0.000 0.286 749 Y C 2.088 177.988 175.900 -0.000 0.000 1.145 749 Y CA 1.769 59.873 58.100 0.008 0.000 1.148 749 Y CB -0.075 38.410 38.460 0.041 0.000 0.981 749 Y HN 0.028 nan 8.280 nan 0.000 0.507 750 M N 0.296 119.839 119.600 -0.094 0.000 2.175 750 M HA -0.173 4.304 4.480 -0.004 0.000 0.264 750 M C 1.925 178.106 176.300 -0.199 0.000 1.063 750 M CA 1.588 56.799 55.300 -0.148 0.000 1.119 750 M CB -1.092 31.527 32.600 0.031 0.000 1.377 750 M HN 0.409 nan 8.290 nan 0.000 0.415 751 E N 0.201 120.292 120.200 -0.181 0.000 2.047 751 E HA -0.135 4.213 4.350 -0.004 0.000 0.191 751 E C 1.795 178.299 176.600 -0.160 0.000 0.987 751 E CA 1.089 57.399 56.400 -0.150 0.000 0.799 751 E CB -0.192 29.429 29.700 -0.132 0.000 0.752 751 E HN 0.647 nan 8.360 nan 0.000 0.449 752 N N 0.574 119.160 118.700 -0.189 0.000 2.142 752 N HA -0.139 4.599 4.740 -0.004 0.000 0.186 752 N C 1.940 177.305 175.510 -0.241 0.000 1.023 752 N CA 0.449 53.390 53.050 -0.183 0.000 0.852 752 N CB -0.024 38.378 38.487 -0.142 0.000 0.998 752 N HN 0.032 nan 8.380 nan 0.000 0.424 753 I N 0.916 121.240 120.570 -0.410 0.000 2.394 753 I HA -0.162 4.006 4.170 -0.004 0.000 0.251 753 I C 1.849 177.836 176.117 -0.216 0.000 1.136 753 I CA 0.909 61.981 61.300 -0.379 0.000 1.425 753 I CB -0.070 37.564 38.000 -0.610 0.000 1.079 753 I HN -0.090 nan 8.210 nan 0.000 0.425 754 V N 0.215 120.019 119.914 -0.183 0.000 2.358 754 V HA -0.300 3.818 4.120 -0.004 0.000 0.246 754 V C 2.442 178.478 176.094 -0.096 0.000 1.047 754 V CA 2.121 64.354 62.300 -0.111 0.000 1.035 754 V CB -0.737 31.035 31.823 -0.085 0.000 0.658 754 V HN 0.565 nan 8.190 nan 0.000 0.452 755 Q N -0.040 119.698 119.800 -0.104 0.000 2.119 755 Q HA -0.258 4.079 4.340 -0.004 0.000 0.201 755 Q C 2.293 178.236 176.000 -0.094 0.000 0.972 755 Q CA 2.042 57.795 55.803 -0.084 0.000 0.847 755 Q CB -0.131 28.560 28.738 -0.078 0.000 0.903 755 Q HN 0.756 nan 8.270 nan 0.000 0.433 756 E N -0.424 119.704 120.200 -0.121 0.000 2.077 756 E HA -0.209 4.138 4.350 -0.004 0.000 0.193 756 E C 1.800 178.299 176.600 -0.168 0.000 0.989 756 E CA 0.975 57.291 56.400 -0.141 0.000 0.800 756 E CB -0.157 29.453 29.700 -0.150 0.000 0.746 756 E HN 0.479 nan 8.360 nan 0.000 0.452 757 A N 1.572 124.306 122.820 -0.143 0.000 1.908 757 A HA -0.235 4.082 4.320 -0.004 0.000 0.218 757 A C 2.114 179.646 177.584 -0.088 0.000 1.181 757 A CA 1.839 53.801 52.037 -0.125 0.000 0.627 757 A CB -0.494 18.462 19.000 -0.073 0.000 0.818 757 A HN 0.232 nan 8.150 nan 0.000 0.445 758 K N -0.848 119.511 120.400 -0.068 0.000 2.057 758 K HA -0.176 4.141 4.320 -0.004 0.000 0.206 758 K C 2.337 178.911 176.600 -0.043 0.000 1.050 758 K CA 1.402 57.666 56.287 -0.039 0.000 0.935 758 K CB -0.195 32.287 32.500 -0.031 0.000 0.715 758 K HN 0.526 nan 8.250 nan 0.000 0.439 759 Q N 1.142 120.901 119.800 -0.068 0.000 2.016 759 Q HA -0.161 4.176 4.340 -0.004 0.000 0.200 759 Q C 1.520 177.476 176.000 -0.073 0.000 0.978 759 Q CA 1.755 57.521 55.803 -0.062 0.000 0.833 759 Q CB 0.117 28.812 28.738 -0.071 0.000 0.895 759 Q HN 0.307 nan 8.270 nan 0.000 0.427 760 K N -1.511 118.793 120.400 -0.160 0.000 2.262 760 K HA 0.072 4.390 4.320 -0.004 0.000 0.200 760 K C 1.168 177.703 176.600 -0.108 0.000 1.049 760 K CA 0.668 56.816 56.287 -0.232 0.000 0.979 760 K CB 0.358 32.483 32.500 -0.625 0.000 0.773 760 K HN 0.464 nan 8.250 nan 0.000 0.474 761 G N 1.009 109.764 108.800 -0.075 0.000 2.176 761 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.232 761 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.232 761 G C -0.167 174.874 174.900 0.234 0.000 0.986 761 G CA 0.514 45.697 45.100 0.138 0.000 0.643 761 G HN 0.398 nan 8.290 nan 0.000 0.522 762 Y N -2.196 118.096 120.300 -0.013 0.000 2.713 762 Y HA 0.729 5.277 4.550 -0.004 0.000 0.335 762 Y C -0.363 175.467 175.900 -0.117 0.000 1.222 762 Y CA -1.240 56.772 58.100 -0.148 0.000 1.061 762 Y CB 0.840 38.994 38.460 -0.510 0.000 1.314 762 Y HN 1.006 nan 8.280 nan 0.000 0.453 763 V N -0.802 119.138 119.914 0.044 0.000 2.960 763 V HA 1.005 5.123 4.120 -0.004 0.000 0.315 763 V C -0.421 175.749 176.094 0.127 0.000 1.087 763 V CA -0.195 62.114 62.300 0.015 0.000 0.982 763 V CB 1.306 33.131 31.823 0.004 0.000 1.039 763 V HN 1.391 nan 8.190 nan 0.000 0.437 764 T N -0.771 113.849 114.554 0.109 0.000 2.887 764 T HA 0.823 5.170 4.350 -0.004 0.000 0.292 764 T C -0.007 174.735 174.700 0.069 0.000 1.087 764 T CA -0.005 62.163 62.100 0.113 0.000 1.009 764 T CB 1.719 70.697 68.868 0.183 0.000 1.203 764 T HN 1.474 nan 8.240 nan 0.000 0.518 765 T N -0.897 113.676 114.554 0.032 0.000 2.922 765 T HA 0.523 4.871 4.350 -0.004 0.000 0.281 765 T C 1.556 176.214 174.700 -0.070 0.000 1.005 765 T CA -1.134 60.960 62.100 -0.009 0.000 0.982 765 T CB 0.531 69.381 68.868 -0.029 0.000 1.158 765 T HN 0.521 nan 8.240 nan 0.000 0.566 766 L N -0.248 120.917 121.223 -0.096 0.000 2.043 766 L HA -0.016 4.322 4.340 -0.004 0.000 0.212 766 L C 2.022 178.685 176.870 -0.346 0.000 1.075 766 L CA 1.377 56.122 54.840 -0.160 0.000 0.752 766 L CB -0.556 41.423 42.059 -0.133 0.000 0.891 766 L HN 0.578 nan 8.230 nan 0.000 0.432 767 L N -0.689 120.362 121.223 -0.286 0.000 2.685 767 L HA 0.118 4.455 4.340 -0.004 0.000 0.233 767 L C 0.103 176.799 176.870 -0.290 0.000 1.173 767 L CA -0.153 54.489 54.840 -0.331 0.000 0.961 767 L CB -0.419 41.563 42.059 -0.128 0.000 1.217 767 L HN 0.381 nan 8.230 nan 0.000 0.478 768 H N -1.301 117.772 119.070 0.004 0.000 2.999 768 H HA -0.148 4.405 4.556 -0.004 0.000 0.262 768 H C 0.860 176.171 175.328 -0.029 0.000 1.240 768 H CA 0.358 56.405 56.048 -0.001 0.000 1.115 768 H CB -1.274 28.488 29.762 0.000 0.000 1.274 768 H HN 0.441 nan 8.280 nan 0.000 0.358 769 R N 0.995 121.509 120.500 0.022 0.000 2.641 769 R HA 0.429 4.767 4.340 -0.004 0.000 0.269 769 R C 0.557 176.828 176.300 -0.047 0.000 1.074 769 R CA -0.206 55.876 56.100 -0.030 0.000 1.133 769 R CB 0.950 31.223 30.300 -0.045 0.000 1.029 769 R HN 0.303 nan 8.270 nan 0.000 0.488 770 R N 1.762 122.188 120.500 -0.124 0.000 2.744 770 R HA 0.393 4.731 4.340 -0.004 0.000 0.279 770 R C -1.372 174.802 176.300 -0.209 0.000 0.977 770 R CA -0.803 55.181 56.100 -0.193 0.000 0.906 770 R CB 1.497 31.562 30.300 -0.392 0.000 1.197 770 R HN 0.638 nan 8.270 nan 0.000 0.463 771 R N 3.476 123.863 120.500 -0.188 0.000 2.510 771 R HA 0.222 4.560 4.340 -0.004 0.000 0.294 771 R C -1.627 174.611 176.300 -0.102 0.000 1.056 771 R CA -0.525 55.510 56.100 -0.109 0.000 0.918 771 R CB 0.880 31.167 30.300 -0.022 0.000 1.187 771 R HN 0.569 nan 8.270 nan 0.000 0.437 772 Y N 4.054 124.400 120.300 0.078 0.000 2.346 772 Y HA 0.228 4.776 4.550 -0.004 0.000 0.330 772 Y C 0.550 176.496 175.900 0.078 0.000 1.178 772 Y CA -0.138 58.030 58.100 0.113 0.000 1.331 772 Y CB 1.033 39.535 38.460 0.069 0.000 1.253 772 Y HN 0.398 nan 8.280 nan 0.000 0.529 773 L N 6.129 127.482 121.223 0.216 0.000 2.594 773 L HA 0.235 4.573 4.340 -0.004 0.000 0.245 773 L C -1.724 175.213 176.870 0.111 0.000 1.460 773 L CA -1.356 53.560 54.840 0.127 0.000 0.865 773 L CB 1.024 43.129 42.059 0.076 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 0.218 774 P C 0.504 177.837 177.300 0.054 0.000 1.148 774 P CA 1.162 64.309 63.100 0.079 0.000 0.822 774 P CB 0.436 32.173 31.700 0.061 0.000 0.784 775 D N -0.491 119.939 120.400 0.051 0.000 2.378 775 D HA -0.064 4.573 4.640 -0.004 0.000 0.222 775 D C 1.708 178.030 176.300 0.038 0.000 0.980 775 D CA 0.255 54.281 54.000 0.042 0.000 0.907 775 D CB -0.776 40.051 40.800 0.045 0.000 0.899 775 D HN 0.166 nan 8.370 nan 0.000 0.527 776 I N 0.661 121.253 120.570 0.036 0.000 2.700 776 I HA -0.191 3.977 4.170 -0.004 0.000 0.261 776 I C 1.748 177.873 176.117 0.014 0.000 1.219 776 I CA 1.226 62.538 61.300 0.020 0.000 1.463 776 I CB -0.071 37.938 38.000 0.015 0.000 1.092 776 I HN -0.019 nan 8.210 nan 0.000 0.452 777 T N -3.367 111.200 114.554 0.022 0.000 3.092 777 T HA 0.206 4.553 4.350 -0.004 0.000 0.258 777 T C 0.927 175.641 174.700 0.024 0.000 1.031 777 T CA 0.124 62.236 62.100 0.020 0.000 0.925 777 T CB -0.472 68.409 68.868 0.021 0.000 1.036 777 T HN 0.212 nan 8.240 nan 0.000 0.544 778 S N 1.000 116.716 115.700 0.027 0.000 2.563 778 S HA 0.208 4.676 4.470 -0.004 0.000 0.284 778 S C 0.928 175.550 174.600 0.038 0.000 1.331 778 S CA -0.486 57.733 58.200 0.032 0.000 1.047 778 S CB 0.531 63.753 63.200 0.037 0.000 0.859 778 S HN 0.379 nan 8.310 nan 0.000 0.514 779 R N 2.339 122.865 120.500 0.043 0.000 2.356 779 R HA 0.286 4.623 4.340 -0.004 0.000 0.234 779 R C 0.162 176.506 176.300 0.072 0.000 0.929 779 R CA -0.022 56.110 56.100 0.053 0.000 1.084 779 R CB -0.170 30.155 30.300 0.042 0.000 1.105 779 R HN 0.532 nan 8.270 nan 0.000 0.515 780 N N 0.316 119.061 118.700 0.074 0.000 2.444 780 N HA -0.020 4.718 4.740 -0.004 0.000 0.262 780 N C 0.278 175.858 175.510 0.117 0.000 0.974 780 N CA -0.168 52.941 53.050 0.098 0.000 0.933 780 N CB 0.577 39.112 38.487 0.080 0.000 1.137 780 N HN 0.003 nan 8.380 nan 0.000 0.498 781 F N 5.172 125.129 119.950 0.011 0.000 2.091 781 F HA -0.282 4.242 4.527 -0.004 0.000 0.299 781 F C 1.985 177.781 175.800 -0.007 0.000 1.103 781 F CA 1.894 59.892 58.000 -0.003 0.000 1.228 781 F CB -0.058 38.927 39.000 -0.024 0.000 0.984 781 F HN 0.572 nan 8.300 nan 0.000 0.477 782 N N 0.105 118.814 118.700 0.016 0.000 2.084 782 N HA -0.166 4.572 4.740 -0.004 0.000 0.190 782 N C 1.740 177.251 175.510 0.001 0.000 1.030 782 N CA 1.835 54.828 53.050 -0.095 0.000 0.849 782 N CB -0.474 38.056 38.487 0.071 0.000 1.012 782 N HN 0.215 nan 8.380 nan 0.000 0.423 783 V N 0.729 120.716 119.914 0.122 0.000 2.295 783 V HA -0.184 3.934 4.120 -0.004 0.000 0.246 783 V C 2.524 178.682 176.094 0.105 0.000 1.049 783 V CA 1.863 64.277 62.300 0.191 0.000 1.024 783 V CB -0.579 31.308 31.823 0.107 0.000 0.648 783 V HN 0.364 nan 8.190 nan 0.000 0.447 784 R N 0.011 120.504 120.500 -0.012 0.000 2.081 784 R HA -0.146 4.191 4.340 -0.004 0.000 0.235 784 R C 2.498 178.729 176.300 -0.116 0.000 1.131 784 R CA 1.832 57.901 56.100 -0.051 0.000 0.960 784 R CB -0.297 29.963 30.300 -0.068 0.000 0.856 784 R HN 0.502 nan 8.270 nan 0.000 0.436 785 S N 0.252 115.769 115.700 -0.305 0.000 2.382 785 S HA -0.122 4.346 4.470 -0.004 0.000 0.228 785 S C 1.503 175.996 174.600 -0.178 0.000 1.027 785 S CA 1.179 59.158 58.200 -0.369 0.000 0.991 785 S CB -0.316 62.457 63.200 -0.711 0.000 0.823 785 S HN 0.240 nan 8.310 nan 0.000 0.469 786 F N 2.029 121.904 119.950 -0.125 0.000 2.069 786 F HA -0.152 4.373 4.527 -0.004 0.000 0.298 786 F C 2.606 178.382 175.800 -0.040 0.000 1.113 786 F CA 0.939 58.904 58.000 -0.058 0.000 1.214 786 F CB -1.017 37.959 39.000 -0.040 0.000 0.978 786 F HN 0.185 nan 8.300 nan 0.000 0.474 787 A N -0.378 122.544 122.820 0.169 0.000 1.940 787 A HA -0.211 4.107 4.320 -0.004 0.000 0.219 787 A C 2.110 179.722 177.584 0.047 0.000 1.176 787 A CA 1.893 53.983 52.037 0.089 0.000 0.631 787 A CB -0.773 18.263 19.000 0.060 0.000 0.814 787 A HN 0.490 nan 8.150 nan 0.000 0.446 788 E N -0.531 119.676 120.200 0.011 0.000 2.072 788 E HA -0.162 4.186 4.350 -0.004 0.000 0.191 788 E C 2.303 178.913 176.600 0.016 0.000 0.985 788 E CA 0.961 57.357 56.400 -0.008 0.000 0.801 788 E CB -0.177 29.498 29.700 -0.042 0.000 0.750 788 E HN 0.547 nan 8.360 nan 0.000 0.452 789 R N 0.216 120.734 120.500 0.030 0.000 2.092 789 R HA -0.037 4.301 4.340 -0.004 0.000 0.231 789 R C 2.344 178.692 176.300 0.079 0.000 1.119 789 R CA 1.125 57.262 56.100 0.061 0.000 0.970 789 R CB -0.191 30.145 30.300 0.060 0.000 0.864 789 R HN 0.221 nan 8.270 nan 0.000 0.440 790 M N 0.041 119.690 119.600 0.081 0.000 2.175 790 M HA -0.090 4.387 4.480 -0.004 0.000 0.264 790 M C 2.501 178.836 176.300 0.058 0.000 1.063 790 M CA 1.589 56.934 55.300 0.074 0.000 1.119 790 M CB -0.268 32.377 32.600 0.075 0.000 1.377 790 M HN 0.211 nan 8.290 nan 0.000 0.415 791 A N 0.204 123.048 122.820 0.040 0.000 1.972 791 A HA -0.139 4.179 4.320 -0.004 0.000 0.219 791 A C 2.100 179.702 177.584 0.030 0.000 1.169 791 A CA 1.486 53.533 52.037 0.017 0.000 0.635 791 A CB -0.522 18.467 19.000 -0.018 0.000 0.810 791 A HN 0.467 nan 8.150 nan 0.000 0.446 792 M N -0.973 118.658 119.600 0.051 0.000 2.193 792 M HA -0.061 4.417 4.480 -0.004 0.000 0.265 792 M C 2.201 178.590 176.300 0.149 0.000 1.071 792 M CA 1.376 56.737 55.300 0.101 0.000 1.140 792 M CB -0.351 32.313 32.600 0.106 0.000 1.369 792 M HN 0.617 nan 8.290 nan 0.000 0.423 793 N N -0.169 118.604 118.700 0.120 0.000 2.251 793 N HA -0.098 4.639 4.740 -0.004 0.000 0.181 793 N C 1.389 176.953 175.510 0.090 0.000 1.019 793 N CA 1.501 54.623 53.050 0.119 0.000 0.862 793 N CB 0.087 38.650 38.487 0.125 0.000 0.992 793 N HN 0.167 nan 8.380 nan 0.000 0.429 794 T N 1.776 116.374 114.554 0.074 0.000 2.665 794 T HA -0.075 4.273 4.350 -0.004 0.000 0.268 794 T C -0.996 173.735 174.700 0.053 0.000 1.035 794 T CA 1.431 63.563 62.100 0.054 0.000 1.151 794 T CB -1.048 67.846 68.868 0.043 0.000 0.862 794 T HN 0.394 nan 8.240 nan 0.000 0.438 795 P HA 0.071 nan 4.420 nan 0.000 0.220 795 P C 1.287 178.615 177.300 0.047 0.000 1.148 795 P CA 0.792 63.940 63.100 0.080 0.000 0.803 795 P CB -0.107 31.688 31.700 0.159 0.000 0.782 796 I N -0.996 119.606 120.570 0.052 0.000 2.188 796 I HA -0.200 3.967 4.170 -0.004 0.000 0.237 796 I C 2.670 178.779 176.117 -0.014 0.000 1.073 796 I CA 1.280 62.584 61.300 0.007 0.000 1.359 796 I CB -0.707 37.305 38.000 0.021 0.000 1.083 796 I HN -0.076 nan 8.210 nan 0.000 0.412 797 Q N 1.077 120.882 119.800 0.008 0.000 2.124 797 Q HA -0.171 4.166 4.340 -0.004 0.000 0.202 797 Q C 2.166 178.161 176.000 -0.008 0.000 0.977 797 Q CA 1.928 57.730 55.803 -0.003 0.000 0.850 797 Q CB -0.238 28.508 28.738 0.013 0.000 0.901 797 Q HN 0.578 nan 8.270 nan 0.000 0.429 798 G N -0.417 108.384 108.800 0.002 0.000 2.402 798 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.216 798 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.216 798 G C 1.466 176.351 174.900 -0.024 0.000 1.162 798 G CA 0.848 45.947 45.100 -0.001 0.000 0.777 798 G HN 0.337 nan 8.290 nan 0.000 0.539 799 S N 0.973 116.649 115.700 -0.040 0.000 2.383 799 S HA 0.054 4.522 4.470 -0.004 0.000 0.227 799 S C 2.743 177.278 174.600 -0.108 0.000 1.026 799 S CA 1.013 59.168 58.200 -0.075 0.000 0.981 799 S CB -0.258 62.895 63.200 -0.078 0.000 0.818 799 S HN 0.564 nan 8.310 nan 0.000 0.472 800 A N 1.508 124.263 122.820 -0.109 0.000 1.933 800 A HA 0.133 4.450 4.320 -0.004 0.000 0.218 800 A C 2.310 179.830 177.584 -0.106 0.000 1.175 800 A CA 1.593 53.537 52.037 -0.154 0.000 0.628 800 A CB -0.909 18.013 19.000 -0.130 0.000 0.814 800 A HN 0.503 nan 8.150 nan 0.000 0.444 801 A N 0.105 122.899 122.820 -0.042 0.000 1.898 801 A HA -0.143 4.175 4.320 -0.004 0.000 0.216 801 A C 1.767 179.344 177.584 -0.011 0.000 1.181 801 A CA 1.778 53.818 52.037 0.004 0.000 0.620 801 A CB -0.543 18.480 19.000 0.039 0.000 0.819 801 A HN 0.439 nan 8.150 nan 0.000 0.442 802 D N 0.298 120.677 120.400 -0.034 0.000 2.104 802 D HA -0.154 4.483 4.640 -0.004 0.000 0.194 802 D C 1.860 178.128 176.300 -0.054 0.000 0.994 802 D CA 1.377 55.352 54.000 -0.041 0.000 0.830 802 D CB -0.419 40.342 40.800 -0.066 0.000 0.959 802 D HN 0.526 nan 8.370 nan 0.000 0.452 803 I N 0.654 121.165 120.570 -0.098 0.000 2.163 803 I HA -0.231 3.937 4.170 -0.004 0.000 0.243 803 I C 2.574 178.667 176.117 -0.040 0.000 1.085 803 I CA 0.793 62.022 61.300 -0.117 0.000 1.347 803 I CB -0.160 37.689 38.000 -0.252 0.000 1.044 803 I HN -0.027 nan 8.210 nan 0.000 0.408 804 I N 0.693 121.251 120.570 -0.019 0.000 2.394 804 I HA -0.266 3.901 4.170 -0.004 0.000 0.251 804 I C 2.440 178.594 176.117 0.061 0.000 1.136 804 I CA 1.445 62.816 61.300 0.119 0.000 1.425 804 I CB -0.101 38.003 38.000 0.173 0.000 1.079 804 I HN 0.142 nan 8.210 nan 0.000 0.425 805 K N 0.586 120.999 120.400 0.021 0.000 2.057 805 K HA -0.246 4.072 4.320 -0.004 0.000 0.207 805 K C 2.163 178.764 176.600 0.001 0.000 1.049 805 K CA 1.525 57.814 56.287 0.003 0.000 0.931 805 K CB -0.144 32.358 32.500 0.004 0.000 0.714 805 K HN 0.246 nan 8.250 nan 0.000 0.440 806 K N 0.856 121.257 120.400 0.001 0.000 2.097 806 K HA -0.090 4.227 4.320 -0.004 0.000 0.205 806 K C 2.062 178.668 176.600 0.009 0.000 1.050 806 K CA 1.084 57.370 56.287 -0.002 0.000 0.938 806 K CB -0.050 32.444 32.500 -0.012 0.000 0.718 806 K HN 0.108 nan 8.250 nan 0.000 0.442 807 A N 1.181 124.023 122.820 0.036 0.000 1.933 807 A HA -0.173 4.144 4.320 -0.004 0.000 0.218 807 A C 2.097 179.689 177.584 0.014 0.000 1.175 807 A CA 1.701 53.767 52.037 0.048 0.000 0.628 807 A CB -0.464 18.612 19.000 0.127 0.000 0.814 807 A HN 0.354 nan 8.150 nan 0.000 0.444 808 M N -0.798 118.806 119.600 0.008 0.000 2.117 808 M HA -0.087 4.391 4.480 -0.004 0.000 0.262 808 M C 2.061 178.348 176.300 -0.021 0.000 1.065 808 M CA 1.498 56.788 55.300 -0.016 0.000 1.114 808 M CB -0.494 32.086 32.600 -0.033 0.000 1.361 808 M HN 0.397 nan 8.290 nan 0.000 0.408 809 I N 0.167 120.726 120.570 -0.018 0.000 2.179 809 I HA -0.297 3.871 4.170 -0.004 0.000 0.242 809 I C 1.852 177.957 176.117 -0.021 0.000 1.088 809 I CA 1.163 62.451 61.300 -0.020 0.000 1.357 809 I CB -0.583 37.407 38.000 -0.017 0.000 1.051 809 I HN 0.246 nan 8.210 nan 0.000 0.409 810 D N 0.699 121.089 120.400 -0.017 0.000 2.144 810 D HA -0.171 4.467 4.640 -0.004 0.000 0.199 810 D C 1.999 178.280 176.300 -0.032 0.000 0.984 810 D CA 1.083 55.070 54.000 -0.022 0.000 0.834 810 D CB -0.324 40.467 40.800 -0.016 0.000 0.955 810 D HN 0.171 nan 8.370 nan 0.000 0.465 811 L N 1.203 122.406 121.223 -0.033 0.000 2.017 811 L HA -0.134 4.203 4.340 -0.004 0.000 0.208 811 L C 1.568 178.409 176.870 -0.049 0.000 1.073 811 L CA 1.737 56.547 54.840 -0.049 0.000 0.745 811 L CB -0.815 41.215 42.059 -0.049 0.000 0.894 811 L HN -0.143 nan 8.230 nan 0.000 0.432 812 N N -0.129 118.549 118.700 -0.036 0.000 2.223 812 N HA -0.118 4.619 4.740 -0.004 0.000 0.185 812 N C 1.788 177.279 175.510 -0.032 0.000 1.016 812 N CA 1.414 54.447 53.050 -0.029 0.000 0.863 812 N CB -0.380 38.095 38.487 -0.020 0.000 0.983 812 N HN 0.559 nan 8.380 nan 0.000 0.429 813 A N 0.830 123.630 122.820 -0.033 0.000 1.898 813 A HA -0.083 4.234 4.320 -0.004 0.000 0.216 813 A C 2.157 179.717 177.584 -0.041 0.000 1.181 813 A CA 1.047 53.064 52.037 -0.033 0.000 0.620 813 A CB -0.207 18.775 19.000 -0.030 0.000 0.819 813 A HN 0.093 nan 8.150 nan 0.000 0.442 814 R N -0.269 120.202 120.500 -0.049 0.000 2.075 814 R HA -0.015 4.323 4.340 -0.004 0.000 0.232 814 R C 2.088 178.346 176.300 -0.070 0.000 1.126 814 R CA 1.183 57.247 56.100 -0.060 0.000 0.963 814 R CB -1.077 29.180 30.300 -0.071 0.000 0.858 814 R HN 0.590 nan 8.270 nan 0.000 0.435 815 L N 0.688 121.867 121.223 -0.073 0.000 2.083 815 L HA -0.166 4.171 4.340 -0.004 0.000 0.209 815 L C 2.681 179.515 176.870 -0.059 0.000 1.083 815 L CA 1.421 56.213 54.840 -0.080 0.000 0.752 815 L CB -0.400 41.616 42.059 -0.072 0.000 0.899 815 L HN 0.176 nan 8.230 nan 0.000 0.433 816 K N 0.382 120.757 120.400 -0.043 0.000 2.062 816 K HA -0.164 4.154 4.320 -0.004 0.000 0.205 816 K C 1.923 178.501 176.600 -0.038 0.000 1.051 816 K CA 1.200 57.467 56.287 -0.033 0.000 0.941 816 K CB 0.091 32.575 32.500 -0.026 0.000 0.719 816 K HN 0.325 nan 8.250 nan 0.000 0.440 817 E N 0.344 120.518 120.200 -0.042 0.000 2.110 817 E HA -0.170 4.178 4.350 -0.004 0.000 0.193 817 E C 1.448 178.020 176.600 -0.048 0.000 0.988 817 E CA 0.942 57.317 56.400 -0.042 0.000 0.804 817 E CB 0.100 29.775 29.700 -0.042 0.000 0.745 817 E HN 0.296 nan 8.360 nan 0.000 0.458 818 E N 0.388 120.552 120.200 -0.060 0.000 2.489 818 E HA 0.020 4.367 4.350 -0.004 0.000 0.193 818 E C -0.008 176.551 176.600 -0.068 0.000 1.057 818 E CA 0.031 56.390 56.400 -0.069 0.000 0.866 818 E CB 0.208 29.853 29.700 -0.091 0.000 0.916 818 E HN 0.057 nan 8.360 nan 0.000 0.500 819 R N 0.067 120.533 120.500 -0.056 0.000 3.416 819 R HA -0.176 4.161 4.340 -0.004 0.000 0.263 819 R C -0.282 175.980 176.300 -0.062 0.000 1.053 819 R CA 0.274 56.346 56.100 -0.046 0.000 0.705 819 R CB -2.529 27.749 30.300 -0.037 0.000 1.124 819 R HN 0.168 nan 8.270 nan 0.000 0.444 820 L N 0.056 121.228 121.223 -0.086 0.000 2.418 820 L HA 0.083 4.420 4.340 -0.004 0.000 0.265 820 L C 1.807 178.612 176.870 -0.108 0.000 1.143 820 L CA -0.087 54.676 54.840 -0.129 0.000 0.809 820 L CB 0.735 42.689 42.059 -0.175 0.000 1.124 820 L HN 0.286 nan 8.230 nan 0.000 0.456 821 Q N 1.585 121.289 119.800 -0.159 0.000 2.389 821 Q HA 0.117 4.455 4.340 -0.004 0.000 0.204 821 Q C 0.584 176.468 176.000 -0.193 0.000 0.944 821 Q CA 0.070 55.815 55.803 -0.097 0.000 0.908 821 Q CB 0.235 28.904 28.738 -0.115 0.000 1.002 821 Q HN 0.773 nan 8.270 nan 0.000 0.493 822 A N 2.430 125.038 122.820 -0.354 0.000 2.561 822 A HA 0.048 4.366 4.320 -0.004 0.000 0.234 822 A C -0.153 177.314 177.584 -0.194 0.000 1.055 822 A CA 0.335 52.129 52.037 -0.406 0.000 0.756 822 A CB -0.164 18.605 19.000 -0.384 0.000 0.986 822 A HN 0.423 nan 8.150 nan 0.000 0.505 823 H N 0.021 119.085 119.070 -0.010 0.000 3.037 823 H HA 0.521 5.075 4.556 -0.004 0.000 0.355 823 H C -1.395 173.943 175.328 0.016 0.000 1.263 823 H CA -1.193 54.864 56.048 0.015 0.000 1.129 823 H CB 0.638 30.439 29.762 0.066 0.000 1.861 823 H HN 0.493 nan 8.280 nan 0.000 0.546 824 L N 1.909 123.247 121.223 0.192 0.000 2.456 824 L HA 0.032 4.370 4.340 -0.004 0.000 0.272 824 L C 0.952 177.911 176.870 0.149 0.000 1.189 824 L CA -0.131 54.774 54.840 0.109 0.000 0.846 824 L CB 0.615 42.695 42.059 0.035 0.000 1.111 824 L HN 0.572 nan 8.230 nan 0.000 0.475 825 L N 3.209 124.486 121.223 0.090 0.000 2.586 825 L HA 0.347 4.684 4.340 -0.004 0.000 0.204 825 L C -0.028 176.887 176.870 0.074 0.000 1.053 825 L CA 0.225 55.111 54.840 0.076 0.000 0.856 825 L CB 0.426 42.495 42.059 0.017 0.000 1.192 825 L HN 0.423 nan 8.230 nan 0.000 0.484 826 L N -0.749 120.473 121.223 -0.001 0.000 2.409 826 L HA 0.478 4.816 4.340 -0.004 0.000 0.255 826 L C -1.118 175.718 176.870 -0.057 0.000 1.027 826 L CA -0.540 54.330 54.840 0.049 0.000 0.834 826 L CB 2.306 44.352 42.059 -0.023 0.000 1.426 826 L HN -0.092 nan 8.230 nan 0.000 0.411 827 Q N 1.332 121.075 119.800 -0.096 0.000 2.304 827 Q HA 0.474 4.811 4.340 -0.004 0.000 0.270 827 Q C -1.861 174.095 176.000 -0.073 0.000 1.035 827 Q CA -0.419 55.310 55.803 -0.122 0.000 0.781 827 Q CB 2.671 31.261 28.738 -0.247 0.000 1.261 827 Q HN 0.518 nan 8.270 nan 0.000 0.444 828 V N 6.407 126.288 119.914 -0.054 0.000 2.326 828 V HA 0.227 4.345 4.120 -0.004 0.000 0.254 828 V C 0.274 176.282 176.094 -0.144 0.000 1.022 828 V CA -0.322 61.880 62.300 -0.164 0.000 1.074 828 V CB -0.280 31.566 31.823 0.038 0.000 1.305 828 V HN 0.927 nan 8.190 nan 0.000 0.506 829 H N 1.798 120.935 119.070 0.112 0.000 5.008 829 H HA -0.217 4.336 4.556 -0.004 0.000 0.066 829 H C 1.234 176.623 175.328 0.102 0.000 0.566 829 H CA 2.266 58.371 56.048 0.095 0.000 1.018 829 H CB -0.887 28.932 29.762 0.095 0.000 0.468 829 H HN 0.836 nan 8.280 nan 0.000 0.767 830 D N 1.496 122.041 120.400 0.242 0.000 2.582 830 D HA 0.172 4.809 4.640 -0.004 0.000 0.246 830 D C 0.259 176.715 176.300 0.259 0.000 1.334 830 D CA 0.440 54.602 54.000 0.269 0.000 0.805 830 D CB 0.431 41.365 40.800 0.223 0.000 1.087 830 D HN 0.740 nan 8.370 nan 0.000 0.499 831 E N 0.144 120.440 120.200 0.160 0.000 2.356 831 E HA 0.591 4.939 4.350 -0.004 0.000 0.275 831 E C -1.230 175.405 176.600 0.057 0.000 0.904 831 E CA -1.071 55.386 56.400 0.095 0.000 0.757 831 E CB 2.076 31.843 29.700 0.113 0.000 1.232 831 E HN -0.050 nan 8.360 nan 0.000 0.442 832 L N 2.538 123.780 121.223 0.031 0.000 2.341 832 L HA 0.539 4.876 4.340 -0.004 0.000 0.278 832 L C -0.917 175.975 176.870 0.036 0.000 1.005 832 L CA -1.083 53.767 54.840 0.018 0.000 0.818 832 L CB 1.407 43.473 42.059 0.011 0.000 1.259 832 L HN 0.552 nan 8.230 nan 0.000 0.418 833 I N 4.026 124.589 120.570 -0.012 0.000 2.378 833 I HA 0.491 4.658 4.170 -0.004 0.000 0.291 833 I C -0.496 175.612 176.117 -0.014 0.000 0.992 833 I CA -0.053 61.216 61.300 -0.053 0.000 1.154 833 I CB 1.696 39.518 38.000 -0.296 0.000 1.315 833 I HN 0.313 nan 8.210 nan 0.000 0.448 834 L N 5.504 126.767 121.223 0.067 0.000 2.257 834 L HA 0.709 5.046 4.340 -0.004 0.000 0.257 834 L C -0.431 176.480 176.870 0.068 0.000 1.033 834 L CA -0.630 54.247 54.840 0.061 0.000 0.835 834 L CB 1.689 43.761 42.059 0.021 0.000 1.398 834 L HN 0.674 nan 8.230 nan 0.000 0.429 835 E N 0.255 120.469 120.200 0.024 0.000 2.317 835 E HA 0.927 5.274 4.350 -0.004 0.000 0.270 835 E C -1.521 175.003 176.600 -0.126 0.000 0.885 835 E CA -1.104 55.343 56.400 0.078 0.000 0.760 835 E CB 2.611 32.452 29.700 0.235 0.000 1.227 835 E HN 0.727 nan 8.360 nan 0.000 0.434 836 A N 2.247 124.921 122.820 -0.242 0.000 2.586 836 A HA 0.604 4.922 4.320 -0.004 0.000 0.291 836 A C -2.979 173.918 177.584 -1.145 0.000 1.062 836 A CA -1.435 50.049 52.037 -0.921 0.000 0.666 836 A CB 1.195 19.806 19.000 -0.648 0.000 1.281 836 A HN 0.501 nan 8.150 nan 0.000 0.421 837 P HA 0.091 nan 4.420 nan 0.000 0.267 837 P C 0.516 177.505 177.300 -0.517 0.000 1.200 837 P CA 0.098 62.522 63.100 -1.128 0.000 0.772 837 P CB 0.557 31.779 31.700 -0.797 0.000 0.855 838 K N 2.167 122.409 120.400 -0.264 0.000 2.152 838 K HA -0.216 4.102 4.320 -0.004 0.000 0.206 838 K C 0.834 177.320 176.600 -0.190 0.000 1.048 838 K CA 1.780 57.973 56.287 -0.157 0.000 0.933 838 K CB -0.451 32.028 32.500 -0.035 0.000 0.721 838 K HN 0.269 nan 8.250 nan 0.000 0.447 839 E N 1.172 121.257 120.200 -0.192 0.000 2.472 839 E HA -0.086 4.261 4.350 -0.004 0.000 0.200 839 E C 0.971 177.442 176.600 -0.215 0.000 1.046 839 E CA 0.883 57.182 56.400 -0.168 0.000 0.871 839 E CB 0.147 29.767 29.700 -0.133 0.000 0.806 839 E HN 0.503 nan 8.360 nan 0.000 0.533 840 E N -0.596 119.424 120.200 -0.299 0.000 2.481 840 E HA 0.064 4.412 4.350 -0.004 0.000 0.198 840 E C 1.276 177.659 176.600 -0.363 0.000 1.027 840 E CA -0.169 56.036 56.400 -0.326 0.000 0.900 840 E CB 0.213 29.674 29.700 -0.398 0.000 0.993 840 E HN 0.198 nan 8.360 nan 0.000 0.482 841 M N 0.852 120.226 119.600 -0.376 0.000 2.082 841 M HA -0.195 4.282 4.480 -0.004 0.000 0.258 841 M C 1.841 177.932 176.300 -0.348 0.000 1.069 841 M CA 1.705 56.724 55.300 -0.469 0.000 1.102 841 M CB -0.877 31.304 32.600 -0.698 0.000 1.336 841 M HN 0.140 nan 8.290 nan 0.000 0.404 842 E N -0.514 119.547 120.200 -0.232 0.000 2.085 842 E HA -0.191 4.156 4.350 -0.004 0.000 0.194 842 E C 2.230 178.728 176.600 -0.169 0.000 0.994 842 E CA 0.955 57.273 56.400 -0.137 0.000 0.801 842 E CB -0.161 29.489 29.700 -0.083 0.000 0.743 842 E HN 0.491 nan 8.360 nan 0.000 0.453 843 R N 0.385 120.760 120.500 -0.209 0.000 2.092 843 R HA -0.053 4.284 4.340 -0.004 0.000 0.231 843 R C 2.516 178.638 176.300 -0.297 0.000 1.119 843 R CA 0.726 56.696 56.100 -0.217 0.000 0.970 843 R CB -0.249 29.927 30.300 -0.206 0.000 0.864 843 R HN 0.209 nan 8.270 nan 0.000 0.440 844 L N -0.157 120.812 121.223 -0.423 0.000 2.093 844 L HA -0.207 4.130 4.340 -0.004 0.000 0.208 844 L C 2.553 179.061 176.870 -0.603 0.000 1.085 844 L CA 0.856 55.300 54.840 -0.659 0.000 0.755 844 L CB -0.470 40.932 42.059 -1.095 0.000 0.904 844 L HN 0.293 nan 8.230 nan 0.000 0.435 845 C N -0.168 118.909 119.300 -0.372 0.000 2.410 845 C HA -0.157 4.301 4.460 -0.004 0.000 0.281 845 C C 2.889 177.610 174.990 -0.448 0.000 1.318 845 C CA 0.945 59.752 59.018 -0.352 0.000 1.776 845 C CB -1.050 26.641 27.740 -0.083 0.000 1.942 845 C HN 0.448 nan 8.230 nan 0.000 0.508 846 R N -0.930 119.405 120.500 -0.275 0.000 2.123 846 R HA 0.101 4.439 4.340 -0.004 0.000 0.209 846 R C 2.032 178.219 176.300 -0.188 0.000 1.078 846 R CA 0.376 56.360 56.100 -0.195 0.000 1.028 846 R CB -0.467 29.757 30.300 -0.126 0.000 0.939 846 R HN 0.333 nan 8.270 nan 0.000 0.463 847 L N 1.001 122.094 121.223 -0.218 0.000 2.005 847 L HA -0.093 4.245 4.340 -0.004 0.000 0.207 847 L C 2.007 178.768 176.870 -0.183 0.000 1.072 847 L CA 1.597 56.322 54.840 -0.191 0.000 0.744 847 L CB -0.318 41.614 42.059 -0.211 0.000 0.895 847 L HN -0.120 nan 8.230 nan 0.000 0.433 848 V N 0.493 120.267 119.914 -0.234 0.000 2.261 848 V HA -0.188 3.930 4.120 -0.004 0.000 0.246 848 V C -0.029 176.004 176.094 -0.101 0.000 1.047 848 V CA 2.301 64.509 62.300 -0.154 0.000 1.015 848 V CB -1.982 29.776 31.823 -0.110 0.000 0.642 848 V HN 0.352 nan 8.190 nan 0.000 0.446 849 P HA -0.168 nan 4.420 nan 0.000 0.215 849 P C 1.647 178.905 177.300 -0.070 0.000 1.153 849 P CA 1.524 64.575 63.100 -0.081 0.000 0.853 849 P CB 0.068 31.734 31.700 -0.057 0.000 0.788 850 E N -0.181 119.976 120.200 -0.072 0.000 2.058 850 E HA -0.149 4.198 4.350 -0.004 0.000 0.194 850 E C 1.858 178.434 176.600 -0.040 0.000 0.997 850 E CA 1.331 57.702 56.400 -0.048 0.000 0.801 850 E CB -1.263 28.403 29.700 -0.057 0.000 0.746 850 E HN -0.094 nan 8.360 nan 0.000 0.450 851 V N 0.546 120.427 119.914 -0.056 0.000 2.343 851 V HA -0.298 3.820 4.120 -0.004 0.000 0.247 851 V C 2.471 178.556 176.094 -0.015 0.000 1.051 851 V CA 2.220 64.496 62.300 -0.041 0.000 1.036 851 V CB -0.505 31.285 31.823 -0.056 0.000 0.654 851 V HN 0.361 nan 8.190 nan 0.000 0.451 852 M N -0.727 118.849 119.600 -0.041 0.000 2.132 852 M HA -0.178 4.299 4.480 -0.004 0.000 0.263 852 M C 2.163 178.528 176.300 0.108 0.000 1.065 852 M CA 1.798 57.084 55.300 -0.022 0.000 1.122 852 M CB -0.481 31.934 32.600 -0.308 0.000 1.365 852 M HN 0.339 nan 8.290 nan 0.000 0.411 853 E N -0.165 120.061 120.200 0.043 0.000 2.204 853 E HA -0.151 4.197 4.350 -0.004 0.000 0.194 853 E C 1.699 178.338 176.600 0.065 0.000 0.989 853 E CA 0.685 57.141 56.400 0.093 0.000 0.824 853 E CB 0.110 29.834 29.700 0.040 0.000 0.756 853 E HN 0.441 nan 8.360 nan 0.000 0.477 854 Q N -0.710 119.111 119.800 0.035 0.000 2.319 854 Q HA 0.205 4.542 4.340 -0.004 0.000 0.202 854 Q C 1.676 177.681 176.000 0.009 0.000 0.896 854 Q CA 0.262 56.073 55.803 0.013 0.000 0.942 854 Q CB 0.772 29.509 28.738 -0.001 0.000 1.083 854 Q HN 0.192 nan 8.270 nan 0.000 0.510 855 A N 1.083 123.922 122.820 0.031 0.000 1.917 855 A HA -0.069 4.248 4.320 -0.004 0.000 0.219 855 A C 1.296 178.869 177.584 -0.017 0.000 1.182 855 A CA 1.867 53.914 52.037 0.017 0.000 0.633 855 A CB -0.198 18.834 19.000 0.054 0.000 0.819 855 A HN 0.235 nan 8.150 nan 0.000 0.448 856 V N -5.205 114.687 119.914 -0.037 0.000 3.114 856 V HA 0.700 4.817 4.120 -0.004 0.000 0.308 856 V C -0.687 175.358 176.094 -0.081 0.000 1.168 856 V CA -0.550 61.706 62.300 -0.074 0.000 1.015 856 V CB 1.691 33.440 31.823 -0.124 0.000 1.050 856 V HN 0.035 nan 8.190 nan 0.000 0.433 857 T N 4.751 119.255 114.554 -0.084 0.000 2.756 857 T HA 0.716 5.064 4.350 -0.004 0.000 0.290 857 T C -0.237 174.392 174.700 -0.117 0.000 0.985 857 T CA -0.165 61.894 62.100 -0.069 0.000 0.955 857 T CB 0.544 69.396 68.868 -0.027 0.000 0.930 857 T HN 0.626 nan 8.240 nan 0.000 0.451 858 L N 2.257 123.396 121.223 -0.141 0.000 2.298 858 L HA 0.564 4.902 4.340 -0.004 0.000 0.268 858 L C 1.689 178.607 176.870 0.080 0.000 1.010 858 L CA -1.234 53.483 54.840 -0.206 0.000 0.812 858 L CB 1.207 43.047 42.059 -0.365 0.000 1.331 858 L HN 0.501 nan 8.230 nan 0.000 0.450 859 R N -0.106 120.606 120.500 0.354 0.000 2.280 859 R HA 0.014 4.351 4.340 -0.004 0.000 0.207 859 R C -0.100 176.268 176.300 0.113 0.000 1.043 859 R CA 0.459 56.676 56.100 0.195 0.000 1.006 859 R CB -0.177 30.209 30.300 0.144 0.000 0.885 859 R HN 0.509 nan 8.270 nan 0.000 0.467 860 V N -2.538 117.428 119.914 0.088 0.000 3.001 860 V HA 0.571 4.688 4.120 -0.004 0.000 0.314 860 V C -2.778 173.320 176.094 0.006 0.000 1.099 860 V CA -3.271 59.064 62.300 0.058 0.000 0.989 860 V CB 2.169 34.030 31.823 0.064 0.000 1.040 860 V HN -0.204 nan 8.190 nan 0.000 0.434 861 P HA 0.451 nan 4.420 nan 0.000 0.274 861 P C -0.911 176.371 177.300 -0.030 0.000 1.237 861 P CA -0.285 62.819 63.100 0.007 0.000 0.793 861 P CB 0.498 32.220 31.700 0.037 0.000 0.977 862 L N 1.548 122.767 121.223 -0.007 0.000 2.317 862 L HA 0.504 4.842 4.340 -0.004 0.000 0.281 862 L C 0.418 177.330 176.870 0.069 0.000 1.024 862 L CA -0.626 54.224 54.840 0.017 0.000 0.810 862 L CB 1.452 43.552 42.059 0.068 0.000 1.240 862 L HN 0.289 nan 8.230 nan 0.000 0.427 863 K N 2.343 122.797 120.400 0.090 0.000 2.345 863 K HA 0.684 5.002 4.320 -0.004 0.000 0.255 863 K C -1.718 174.928 176.600 0.078 0.000 0.934 863 K CA -0.558 55.775 56.287 0.077 0.000 0.801 863 K CB 2.252 34.792 32.500 0.067 0.000 1.137 863 K HN 0.324 nan 8.250 nan 0.000 0.424 864 V N 3.622 123.550 119.914 0.023 0.000 2.588 864 V HA 0.303 4.420 4.120 -0.004 0.000 0.304 864 V C -0.774 175.330 176.094 0.016 0.000 1.042 864 V CA -0.936 61.336 62.300 -0.047 0.000 0.877 864 V CB 1.890 33.612 31.823 -0.169 0.000 0.996 864 V HN 0.831 nan 8.190 nan 0.000 0.425 865 D N 2.787 123.167 120.400 -0.033 0.000 2.326 865 D HA 0.661 5.299 4.640 -0.004 0.000 0.251 865 D C -0.980 175.203 176.300 -0.195 0.000 1.023 865 D CA 0.118 54.032 54.000 -0.143 0.000 0.966 865 D CB 2.276 42.983 40.800 -0.156 0.000 1.156 865 D HN 0.601 nan 8.370 nan 0.000 0.494 866 Y N -2.269 117.687 120.300 -0.573 0.000 2.581 866 Y HA 0.606 5.154 4.550 -0.004 0.000 0.337 866 Y C -1.110 174.157 175.900 -1.056 0.000 1.108 866 Y CA -0.957 56.718 58.100 -0.708 0.000 1.033 866 Y CB 1.560 39.732 38.460 -0.480 0.000 1.318 866 Y HN 0.276 nan 8.280 nan 0.000 0.459 867 H N 1.099 120.003 119.070 -0.278 0.000 3.037 867 H HA 0.473 5.027 4.556 -0.004 0.000 0.355 867 H C -1.761 173.466 175.328 -0.167 0.000 1.263 867 H CA -0.975 54.933 56.048 -0.234 0.000 1.129 867 H CB 2.582 32.220 29.762 -0.208 0.000 1.861 867 H HN 0.898 nan 8.280 nan 0.000 0.546 868 Y N -1.199 119.114 120.300 0.022 0.000 2.597 868 Y HA 0.749 5.297 4.550 -0.004 0.000 0.340 868 Y C -0.369 175.594 175.900 0.106 0.000 1.097 868 Y CA -0.756 57.386 58.100 0.070 0.000 1.037 868 Y CB 1.704 40.275 38.460 0.186 0.000 1.305 868 Y HN 0.950 nan 8.280 nan 0.000 0.463 869 G N -0.001 108.991 108.800 0.320 0.000 2.428 869 G HA2 0.335 4.293 3.960 -0.004 0.000 0.304 869 G HA3 0.335 4.293 3.960 -0.004 0.000 0.304 869 G C -0.616 174.430 174.900 0.242 0.000 1.303 869 G CA -0.416 44.815 45.100 0.218 0.000 0.825 869 G HN 0.635 nan 8.290 nan 0.000 0.484 870 S N -0.788 115.030 115.700 0.197 0.000 2.423 870 S HA 0.148 4.616 4.470 -0.004 0.000 0.231 870 S C 1.259 175.981 174.600 0.203 0.000 1.014 870 S CA 1.704 60.016 58.200 0.186 0.000 0.965 870 S CB -0.287 63.002 63.200 0.147 0.000 0.785 870 S HN 1.326 nan 8.310 nan 0.000 0.495 871 T N -3.722 110.975 114.554 0.238 0.000 2.841 871 T HA 0.332 4.680 4.350 -0.004 0.000 0.296 871 T C -0.038 174.893 174.700 0.385 0.000 1.166 871 T CA -0.810 61.467 62.100 0.295 0.000 1.007 871 T CB 0.786 69.823 68.868 0.281 0.000 1.253 871 T HN 0.133 nan 8.240 nan 0.000 0.511 872 W N 0.492 121.920 121.300 0.213 0.000 2.342 872 W HA -0.098 4.559 4.660 -0.004 0.000 0.297 872 W C 1.878 178.482 176.519 0.142 0.000 1.213 872 W CA 0.979 58.422 57.345 0.163 0.000 1.251 872 W CB -1.125 28.427 29.460 0.154 0.000 1.136 872 W HN 0.903 nan 8.180 nan 0.000 0.526 873 Y N 1.647 122.065 120.300 0.197 0.000 2.165 873 Y HA -0.263 4.284 4.550 -0.004 0.000 0.286 873 Y C 2.128 178.045 175.900 0.028 0.000 1.155 873 Y CA 2.657 60.768 58.100 0.018 0.000 1.164 873 Y CB -0.629 37.844 38.460 0.022 0.000 0.978 873 Y HN -0.146 nan 8.280 nan 0.000 0.513 874 D N 0.324 120.837 120.400 0.189 0.000 2.312 874 D HA 0.008 4.645 4.640 -0.004 0.000 0.211 874 D C 0.852 177.151 176.300 -0.002 0.000 0.964 874 D CA 0.943 54.978 54.000 0.059 0.000 0.877 874 D CB -0.240 40.656 40.800 0.160 0.000 0.924 874 D HN 0.356 nan 8.370 nan 0.000 0.515 875 A N 1.611 124.487 122.820 0.093 0.000 3.051 875 A HA 0.214 4.532 4.320 -0.004 0.000 0.257 875 A C 0.337 177.928 177.584 0.013 0.000 1.785 875 A CA -0.040 52.065 52.037 0.114 0.000 1.420 875 A CB -0.708 18.439 19.000 0.245 0.000 1.063 875 A HN 0.125 nan 8.150 nan 0.000 0.630 876 K N 0.000 120.290 120.400 -0.184 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 876 K CA 0.000 55.958 56.287 -0.549 0.000 0.838 876 K CB 0.000 32.225 32.500 -0.457 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543