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 1u48_1_A DATA FIRST_RESID 297 DATA SEQUENCE AAMAFTLADR VTEEMLADKA ALVVEVVEEN YHDAPIVGIA VVNEHGRFFL DATA SEQUENCE RPETALADPQ FVAWLGDETK KKSMFDSKRA AVALKWKGIE LCGVSFDLLL DATA SEQUENCE AAYLLDPAQG VDDVAAAAKM KQYEAVRPDE AVYGKGAKRA VPDEPVLAEH DATA SEQUENCE LVRKAAAIWE LERPFLDELR RNEQDRLLVE LEQPLSSILA EMEFAGVKVD DATA SEQUENCE TKRLEQMGKE LAEQLGTVEQ RIYELAGQEF NINSPKQLGV ILFEKLQLPV DATA SEQUENCE LKKTKTGYST SADVLEKLAP YHEIVENILH YRQLGKLQST YIEGLLKVVR DATA SEQUENCE PDTKKVHTIF NQALTQTGRL SSTEPNLQNI PIRLEEGRKI RQAFVPSESD DATA SEQUENCE WLIFAADYSQ IELRVLAHIA EDDNLMEAFR RDLDIHTKTA MDIFQVSEDE DATA SEQUENCE VTPNMRRQAK AVNFGIVYGI SDYGLAQNLN ISRKEAAEFI ERYFESFPGV DATA SEQUENCE KRYMENIVQE AKQKGYVTTL LHRRRYLPDI TSRNFNVRSF AERMAMNTPI DATA SEQUENCE QGSAADIIKK AMIDLNARLK EERLQAHLLL QVHDELILEA PKEEMERLCR DATA SEQUENCE LVPEVMEQAV TLRVPLKVDY HYGSTWYDAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 297 A HA 0.000 nan 4.320 nan 0.000 0.244 297 A C 0.000 177.586 177.584 0.003 0.000 1.274 297 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 297 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 298 A N 2.220 125.044 122.820 0.006 0.000 2.615 298 A HA 0.426 4.744 4.320 -0.003 0.000 0.230 298 A C 0.523 178.130 177.584 0.039 0.000 1.062 298 A CA 1.164 53.216 52.037 0.025 0.000 0.758 298 A CB -0.051 18.954 19.000 0.008 0.000 0.995 298 A HN 1.777 nan 8.150 nan 0.000 0.511 299 M N 2.232 121.887 119.600 0.091 0.000 2.238 299 M HA 0.560 5.038 4.480 -0.003 0.000 0.350 299 M C 0.176 176.567 176.300 0.151 0.000 1.138 299 M CA -0.410 54.959 55.300 0.116 0.000 1.040 299 M CB 1.199 33.885 32.600 0.143 0.000 1.639 299 M HN 0.874 nan 8.290 nan 0.000 0.451 300 A N 5.098 127.955 122.820 0.063 0.000 2.440 300 A HA 0.617 4.936 4.320 -0.003 0.000 0.251 300 A C -0.906 176.722 177.584 0.073 0.000 1.089 300 A CA -0.142 51.880 52.037 -0.025 0.000 0.779 300 A CB -0.288 18.678 19.000 -0.056 0.000 1.022 300 A HN 0.892 nan 8.150 nan 0.000 0.492 301 F N -1.125 118.765 119.950 -0.101 0.000 2.744 301 F HA 0.592 5.116 4.527 -0.005 0.000 0.311 301 F C -0.639 175.095 175.800 -0.110 0.000 1.144 301 F CA -0.823 57.091 58.000 -0.143 0.000 0.938 301 F CB 0.790 39.737 39.000 -0.089 0.000 1.292 301 F HN 0.289 nan 8.300 nan 0.000 0.444 302 T N 4.057 118.667 114.554 0.094 0.000 2.744 302 T HA 0.368 4.716 4.350 -0.003 0.000 0.291 302 T C -0.658 174.254 174.700 0.353 0.000 0.957 302 T CA -0.352 61.805 62.100 0.095 0.000 1.002 302 T CB 1.070 69.989 68.868 0.085 0.000 0.919 302 T HN 0.635 nan 8.240 nan 0.000 0.468 303 L N 4.695 126.073 121.223 0.257 0.000 2.375 303 L HA 0.514 4.852 4.340 -0.003 0.000 0.276 303 L C 0.441 177.460 176.870 0.248 0.000 1.162 303 L CA -0.603 54.467 54.840 0.384 0.000 0.991 303 L CB -1.366 40.845 42.059 0.254 0.000 1.315 303 L HN 0.761 nan 8.230 nan 0.000 0.431 304 A N 3.430 126.395 122.820 0.242 0.000 2.388 304 A HA 0.279 4.597 4.320 -0.003 0.000 0.257 304 A C 0.781 178.402 177.584 0.063 0.000 1.095 304 A CA -0.328 51.784 52.037 0.125 0.000 0.791 304 A CB 0.197 19.254 19.000 0.095 0.000 1.029 304 A HN 0.697 nan 8.150 nan 0.000 0.489 305 D N 0.311 120.730 120.400 0.031 0.000 2.367 305 D HA 0.089 4.727 4.640 -0.003 0.000 0.207 305 D C 0.605 176.887 176.300 -0.031 0.000 1.034 305 D CA 0.692 54.697 54.000 0.008 0.000 0.861 305 D CB 0.295 41.104 40.800 0.016 0.000 0.943 305 D HN 0.763 nan 8.370 nan 0.000 0.515 306 R N -1.097 119.374 120.500 -0.049 0.000 2.710 306 R HA 0.490 4.828 4.340 -0.003 0.000 0.270 306 R C -1.222 175.009 176.300 -0.115 0.000 1.021 306 R CA -0.792 55.262 56.100 -0.077 0.000 0.889 306 R CB 1.082 31.352 30.300 -0.051 0.000 1.243 306 R HN -0.311 nan 8.270 nan 0.000 0.464 307 V N 1.809 121.636 119.914 -0.145 0.000 2.614 307 V HA 0.308 4.426 4.120 -0.003 0.000 0.291 307 V C 0.507 176.509 176.094 -0.155 0.000 1.049 307 V CA 0.228 62.415 62.300 -0.188 0.000 1.038 307 V CB 1.079 32.804 31.823 -0.164 0.000 0.980 307 V HN 0.970 nan 8.190 nan 0.000 0.481 308 T N 0.030 114.456 114.554 -0.214 0.000 2.930 308 T HA 0.404 4.752 4.350 -0.003 0.000 0.290 308 T C 0.772 175.335 174.700 -0.228 0.000 1.052 308 T CA -0.519 61.470 62.100 -0.186 0.000 1.017 308 T CB 1.956 70.722 68.868 -0.171 0.000 1.137 308 T HN 0.669 nan 8.240 nan 0.000 0.511 309 E N 0.512 120.608 120.200 -0.173 0.000 2.085 309 E HA -0.223 4.125 4.350 -0.003 0.000 0.194 309 E C 1.733 178.205 176.600 -0.213 0.000 0.994 309 E CA 1.748 58.050 56.400 -0.163 0.000 0.801 309 E CB -0.068 29.567 29.700 -0.108 0.000 0.743 309 E HN 0.886 nan 8.360 nan 0.000 0.453 310 E N -0.242 119.802 120.200 -0.260 0.000 2.409 310 E HA -0.170 4.178 4.350 -0.003 0.000 0.198 310 E C 1.697 178.118 176.600 -0.299 0.000 1.024 310 E CA 0.745 56.980 56.400 -0.273 0.000 0.861 310 E CB -0.186 29.304 29.700 -0.350 0.000 0.788 310 E HN 0.361 nan 8.360 nan 0.000 0.521 311 M N 0.571 119.829 119.600 -0.569 0.000 2.561 311 M HA 0.135 4.613 4.480 -0.003 0.000 0.238 311 M C 0.724 176.584 176.300 -0.734 0.000 1.131 311 M CA 0.571 55.384 55.300 -0.811 0.000 1.046 311 M CB 0.369 32.468 32.600 -0.836 0.000 1.532 311 M HN 0.125 nan 8.290 nan 0.000 0.497 312 L N -0.064 120.818 121.223 -0.569 0.000 3.154 312 L HA 0.461 4.799 4.340 -0.003 0.000 0.266 312 L C 0.647 177.437 176.870 -0.134 0.000 1.300 312 L CA -0.781 53.600 54.840 -0.765 0.000 1.028 312 L CB -0.335 41.428 42.059 -0.493 0.000 1.412 312 L HN 0.020 nan 8.230 nan 0.000 0.564 313 A N 0.492 123.327 122.820 0.024 0.000 2.429 313 A HA 0.111 4.429 4.320 -0.003 0.000 0.242 313 A C 0.826 178.628 177.584 0.364 0.000 1.088 313 A CA 0.088 52.247 52.037 0.203 0.000 0.784 313 A CB 0.180 19.263 19.000 0.138 0.000 1.038 313 A HN 0.537 nan 8.150 nan 0.000 0.501 314 D N -1.033 119.525 120.400 0.264 0.000 2.323 314 D HA 0.230 4.869 4.640 -0.003 0.000 0.239 314 D C -0.002 176.421 176.300 0.204 0.000 1.129 314 D CA 0.293 54.430 54.000 0.229 0.000 0.865 314 D CB -0.070 40.811 40.800 0.136 0.000 0.913 314 D HN 0.312 nan 8.370 nan 0.000 0.517 315 K N -0.004 120.559 120.400 0.272 0.000 2.589 315 K HA 0.691 5.009 4.320 -0.003 0.000 0.253 315 K C -1.950 174.900 176.600 0.417 0.000 0.974 315 K CA -0.412 56.056 56.287 0.303 0.000 0.835 315 K CB 1.684 34.348 32.500 0.274 0.000 1.272 315 K HN 0.052 nan 8.250 nan 0.000 0.444 316 A N 2.024 125.124 122.820 0.467 0.000 2.597 316 A HA 0.810 5.128 4.320 -0.003 0.000 0.292 316 A C -1.587 176.260 177.584 0.438 0.000 1.057 316 A CA -0.439 51.840 52.037 0.403 0.000 0.674 316 A CB 1.167 20.368 19.000 0.336 0.000 1.278 316 A HN 0.890 nan 8.150 nan 0.000 0.416 317 A N 0.382 123.421 122.820 0.365 0.000 2.289 317 A HA 0.668 4.986 4.320 -0.003 0.000 0.298 317 A C -0.687 177.043 177.584 0.243 0.000 1.208 317 A CA -0.246 51.999 52.037 0.347 0.000 0.845 317 A CB 0.334 19.553 19.000 0.364 0.000 1.125 317 A HN 1.920 nan 8.150 nan 0.000 0.517 318 L N 3.494 124.860 121.223 0.237 0.000 2.365 318 L HA 0.742 5.080 4.340 -0.003 0.000 0.273 318 L C -1.143 175.827 176.870 0.166 0.000 1.000 318 L CA -0.325 54.654 54.840 0.232 0.000 0.819 318 L CB 2.191 44.416 42.059 0.278 0.000 1.284 318 L HN 0.382 nan 8.230 nan 0.000 0.418 319 V N 5.665 125.666 119.914 0.145 0.000 2.443 319 V HA 0.488 4.606 4.120 -0.003 0.000 0.293 319 V C -0.752 175.404 176.094 0.103 0.000 1.021 319 V CA -0.550 61.814 62.300 0.106 0.000 0.848 319 V CB 1.918 33.781 31.823 0.067 0.000 0.998 319 V HN 0.516 nan 8.190 nan 0.000 0.424 320 V N 4.141 124.110 119.914 0.091 0.000 2.289 320 V HA 0.340 4.458 4.120 -0.003 0.000 0.272 320 V C 0.022 176.150 176.094 0.058 0.000 1.026 320 V CA -0.668 61.679 62.300 0.078 0.000 0.807 320 V CB 1.307 33.176 31.823 0.076 0.000 1.044 320 V HN 0.918 nan 8.190 nan 0.000 0.443 321 E N 3.478 123.717 120.200 0.065 0.000 2.257 321 E HA 0.360 4.708 4.350 -0.003 0.000 0.278 321 E C -0.794 175.825 176.600 0.032 0.000 1.049 321 E CA 0.125 56.565 56.400 0.067 0.000 0.876 321 E CB 1.164 30.931 29.700 0.111 0.000 1.035 321 E HN 0.426 nan 8.360 nan 0.000 0.419 322 V N 6.445 126.370 119.914 0.019 0.000 2.349 322 V HA 0.103 4.221 4.120 -0.003 0.000 0.284 322 V C 0.786 176.859 176.094 -0.034 0.000 1.014 322 V CA -0.545 61.756 62.300 0.002 0.000 0.826 322 V CB 1.446 33.290 31.823 0.036 0.000 1.009 322 V HN 0.695 nan 8.190 nan 0.000 0.431 323 V N 2.652 122.489 119.914 -0.128 0.000 2.488 323 V HA 0.010 4.128 4.120 -0.003 0.000 0.246 323 V C 1.268 177.285 176.094 -0.129 0.000 1.046 323 V CA 0.941 63.090 62.300 -0.251 0.000 1.053 323 V CB -0.222 31.307 31.823 -0.489 0.000 0.679 323 V HN 0.826 nan 8.190 nan 0.000 0.458 324 E N 0.892 121.045 120.200 -0.077 0.000 2.465 324 E HA -0.055 4.293 4.350 -0.003 0.000 0.260 324 E C 0.971 177.563 176.600 -0.015 0.000 0.980 324 E CA 0.119 56.490 56.400 -0.048 0.000 0.927 324 E CB 0.755 30.427 29.700 -0.047 0.000 0.934 324 E HN 0.523 nan 8.360 nan 0.000 0.459 325 E N 1.734 121.923 120.200 -0.018 0.000 2.077 325 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 325 E C 0.707 177.269 176.600 -0.063 0.000 0.989 325 E CA 0.648 57.045 56.400 -0.004 0.000 0.800 325 E CB 0.124 29.822 29.700 -0.005 0.000 0.746 325 E HN 0.301 nan 8.360 nan 0.000 0.452 326 N N 0.514 119.147 118.700 -0.111 0.000 2.437 326 N HA -0.036 4.702 4.740 -0.003 0.000 0.243 326 N C -0.175 175.207 175.510 -0.214 0.000 1.041 326 N CA -0.068 52.844 53.050 -0.230 0.000 0.940 326 N CB 0.496 38.901 38.487 -0.137 0.000 1.133 326 N HN 0.093 nan 8.380 nan 0.000 0.506 327 Y N 1.468 121.693 120.300 -0.125 0.000 2.529 327 Y HA 0.269 4.817 4.550 -0.003 0.000 0.290 327 Y C 0.317 176.084 175.900 -0.221 0.000 1.177 327 Y CA -0.507 57.500 58.100 -0.155 0.000 1.305 327 Y CB -0.853 37.532 38.460 -0.125 0.000 1.047 327 Y HN 0.373 nan 8.280 nan 0.000 0.522 328 H N 2.734 121.750 119.070 -0.090 0.000 2.975 328 H HA 0.022 4.577 4.556 -0.003 0.000 0.303 328 H C 0.317 175.128 175.328 -0.862 0.000 1.023 328 H CA 0.883 56.731 56.048 -0.334 0.000 1.473 328 H CB 0.471 30.082 29.762 -0.252 0.000 1.498 328 H HN 0.337 nan 8.280 nan 0.000 0.549 329 D N 0.909 120.497 120.400 -1.354 0.000 2.811 329 D HA -0.179 4.459 4.640 -0.003 0.000 0.231 329 D C -0.176 175.911 176.300 -0.355 0.000 1.157 329 D CA 0.885 54.339 54.000 -0.910 0.000 0.716 329 D CB -0.703 39.393 40.800 -1.173 0.000 1.077 329 D HN 0.747 nan 8.370 nan 0.000 0.428 330 A N -0.172 122.525 122.820 -0.205 0.000 2.264 330 A HA 0.718 5.036 4.320 -0.003 0.000 0.304 330 A C -2.198 175.363 177.584 -0.038 0.000 1.100 330 A CA -1.034 50.945 52.037 -0.097 0.000 0.839 330 A CB 0.740 19.712 19.000 -0.048 0.000 1.121 330 A HN 0.095 nan 8.150 nan 0.000 0.496 331 P HA 0.402 nan 4.420 nan 0.000 0.275 331 P C -0.978 176.322 177.300 0.001 0.000 1.228 331 P CA 0.009 63.103 63.100 -0.010 0.000 0.786 331 P CB 0.530 32.221 31.700 -0.016 0.000 0.927 332 I N 2.407 122.985 120.570 0.013 0.000 2.328 332 I HA 0.071 4.239 4.170 -0.003 0.000 0.287 332 I C 1.371 177.499 176.117 0.019 0.000 1.012 332 I CA -0.572 60.739 61.300 0.018 0.000 1.195 332 I CB 1.599 39.615 38.000 0.028 0.000 1.350 332 I HN 0.189 nan 8.210 nan 0.000 0.464 333 V N 2.975 122.905 119.914 0.027 0.000 3.541 333 V HA 0.516 4.634 4.120 -0.003 0.000 0.267 333 V C 0.688 176.847 176.094 0.108 0.000 1.213 333 V CA 0.584 62.918 62.300 0.056 0.000 1.149 333 V CB -0.456 31.395 31.823 0.047 0.000 0.822 333 V HN 0.833 nan 8.190 nan 0.000 0.462 334 G N -0.588 108.259 108.800 0.077 0.000 2.355 334 G HA2 0.569 4.527 3.960 -0.003 0.000 0.296 334 G HA3 0.569 4.527 3.960 -0.003 0.000 0.296 334 G C -1.768 173.099 174.900 -0.056 0.000 1.507 334 G CA -0.694 44.434 45.100 0.047 0.000 0.823 334 G HN 0.193 nan 8.290 nan 0.000 0.569 335 I N 0.332 120.717 120.570 -0.308 0.000 2.619 335 I HA 0.707 4.875 4.170 -0.003 0.000 0.292 335 I C 0.120 176.113 176.117 -0.206 0.000 1.100 335 I CA -0.987 60.197 61.300 -0.193 0.000 1.043 335 I CB 2.336 40.205 38.000 -0.219 0.000 1.239 335 I HN 0.860 nan 8.210 nan 0.000 0.420 336 A N 5.454 128.269 122.820 -0.009 0.000 2.386 336 A HA 0.916 5.234 4.320 -0.003 0.000 0.311 336 A C -1.368 176.266 177.584 0.083 0.000 1.068 336 A CA -0.552 51.510 52.037 0.041 0.000 0.743 336 A CB 1.890 20.923 19.000 0.055 0.000 1.258 336 A HN 0.396 nan 8.150 nan 0.000 0.429 337 V N 1.964 121.944 119.914 0.110 0.000 2.623 337 V HA 0.546 4.664 4.120 -0.003 0.000 0.304 337 V C -0.854 175.324 176.094 0.140 0.000 1.054 337 V CA -0.491 61.889 62.300 0.134 0.000 0.882 337 V CB 1.784 33.648 31.823 0.068 0.000 1.002 337 V HN 0.732 nan 8.190 nan 0.000 0.424 338 V N 5.328 125.232 119.914 -0.016 0.000 2.531 338 V HA 0.687 4.805 4.120 -0.003 0.000 0.301 338 V C -0.454 175.246 176.094 -0.656 0.000 1.034 338 V CA -0.462 61.680 62.300 -0.264 0.000 0.865 338 V CB 1.919 33.548 31.823 -0.324 0.000 0.995 338 V HN 1.138 nan 8.190 nan 0.000 0.424 339 N N 2.074 120.372 118.700 -0.671 0.000 3.316 339 N HA 0.272 5.010 4.740 -0.003 0.000 0.300 339 N C 0.732 175.905 175.510 -0.563 0.000 1.567 339 N CA -0.400 52.136 53.050 -0.857 0.000 0.821 339 N CB 0.557 38.887 38.487 -0.261 0.000 1.748 339 N HN 0.513 nan 8.380 nan 0.000 0.603 340 E N -0.850 119.184 120.200 -0.278 0.000 2.219 340 E HA -0.286 4.062 4.350 -0.003 0.000 0.198 340 E C 0.369 176.881 176.600 -0.146 0.000 0.998 340 E CA 1.620 57.945 56.400 -0.125 0.000 0.818 340 E CB -0.651 28.957 29.700 -0.154 0.000 0.741 340 E HN 0.720 nan 8.360 nan 0.000 0.477 341 H N 0.301 119.409 119.070 0.064 0.000 2.551 341 H HA 0.324 4.877 4.556 -0.004 0.000 0.266 341 H C 0.918 176.281 175.328 0.058 0.000 0.964 341 H CA -0.047 56.067 56.048 0.111 0.000 1.180 341 H CB 0.952 30.829 29.762 0.190 0.000 1.408 341 H HN 0.367 nan 8.280 nan 0.000 0.563 342 G N -0.005 108.807 108.800 0.020 0.000 2.320 342 G HA2 0.038 3.996 3.960 -0.003 0.000 0.274 342 G HA3 0.038 3.996 3.960 -0.003 0.000 0.274 342 G C -1.594 173.003 174.900 -0.505 0.000 1.324 342 G CA -1.239 43.685 45.100 -0.292 0.000 0.957 342 G HN 0.117 nan 8.290 nan 0.000 0.481 343 R N -0.527 119.556 120.500 -0.696 0.000 2.494 343 R HA 0.708 5.046 4.340 -0.003 0.000 0.305 343 R C -1.430 174.484 176.300 -0.642 0.000 0.959 343 R CA -0.454 55.377 56.100 -0.448 0.000 0.864 343 R CB 1.469 31.683 30.300 -0.142 0.000 1.159 343 R HN 0.313 nan 8.270 nan 0.000 0.446 344 F N 1.846 121.818 119.950 0.036 0.000 2.588 344 F HA 0.475 5.003 4.527 0.002 0.000 0.310 344 F C -0.592 175.244 175.800 0.061 0.000 1.082 344 F CA -1.162 56.882 58.000 0.074 0.000 0.929 344 F CB 1.518 40.505 39.000 -0.021 0.000 1.254 344 F HN 0.353 nan 8.300 nan 0.000 0.455 345 F N 3.542 123.586 119.950 0.155 0.000 2.507 345 F HA 0.829 5.354 4.527 -0.003 0.000 0.325 345 F C -1.858 173.956 175.800 0.024 0.000 1.116 345 F CA -0.925 57.080 58.000 0.009 0.000 0.930 345 F CB 1.112 40.071 39.000 -0.069 0.000 1.146 345 F HN 0.345 nan 8.300 nan 0.000 0.447 346 L N 6.098 126.739 121.223 -0.971 0.000 2.381 346 L HA 0.567 4.905 4.340 -0.003 0.000 0.268 346 L C -0.438 175.858 176.870 -0.957 0.000 0.997 346 L CA -1.064 53.325 54.840 -0.751 0.000 0.818 346 L CB 2.286 43.990 42.059 -0.592 0.000 1.310 346 L HN 0.582 nan 8.230 nan 0.000 0.416 347 R N 3.318 123.512 120.500 -0.509 0.000 2.389 347 R HA 0.149 4.487 4.340 -0.003 0.000 0.295 347 R C -1.498 174.653 176.300 -0.247 0.000 1.075 347 R CA -1.483 54.448 56.100 -0.282 0.000 1.005 347 R CB 0.778 31.042 30.300 -0.060 0.000 0.987 347 R HN 0.389 nan 8.270 nan 0.000 0.452 348 P HA -0.209 nan 4.420 nan 0.000 0.216 348 P C 0.106 177.361 177.300 -0.075 0.000 1.150 348 P CA 1.512 64.544 63.100 -0.113 0.000 0.843 348 P CB 0.363 32.035 31.700 -0.047 0.000 0.787 349 E N -0.320 119.849 120.200 -0.052 0.000 2.110 349 E HA -0.109 4.239 4.350 -0.003 0.000 0.193 349 E C 2.136 178.708 176.600 -0.047 0.000 0.988 349 E CA 1.674 58.056 56.400 -0.030 0.000 0.804 349 E CB -1.583 28.108 29.700 -0.014 0.000 0.745 349 E HN 0.295 nan 8.360 nan 0.000 0.458 350 T N 0.546 115.049 114.554 -0.086 0.000 2.698 350 T HA -0.044 4.304 4.350 -0.003 0.000 0.260 350 T C 2.020 176.633 174.700 -0.145 0.000 1.044 350 T CA 1.312 63.348 62.100 -0.105 0.000 1.149 350 T CB -0.512 68.278 68.868 -0.130 0.000 0.864 350 T HN 0.294 nan 8.240 nan 0.000 0.419 351 A N 1.579 124.241 122.820 -0.263 0.000 1.858 351 A HA 0.021 4.339 4.320 -0.003 0.000 0.216 351 A C 2.203 179.762 177.584 -0.042 0.000 1.190 351 A CA 1.284 53.066 52.037 -0.425 0.000 0.617 351 A CB -1.015 17.447 19.000 -0.898 0.000 0.827 351 A HN 0.486 nan 8.150 nan 0.000 0.443 352 L N -1.004 120.235 121.223 0.026 0.000 2.633 352 L HA -0.048 4.290 4.340 -0.003 0.000 0.235 352 L C 2.411 179.334 176.870 0.089 0.000 1.163 352 L CA 0.566 55.485 54.840 0.132 0.000 0.859 352 L CB -0.331 41.783 42.059 0.091 0.000 0.973 352 L HN 0.478 nan 8.230 nan 0.000 0.451 353 A N -1.949 120.900 122.820 0.047 0.000 2.229 353 A HA -0.003 4.315 4.320 -0.003 0.000 0.211 353 A C 0.808 178.418 177.584 0.043 0.000 1.193 353 A CA -0.184 51.874 52.037 0.036 0.000 0.879 353 A CB 0.060 19.067 19.000 0.012 0.000 0.911 353 A HN 0.235 nan 8.150 nan 0.000 0.492 354 D N 0.543 120.977 120.400 0.057 0.000 2.339 354 D HA 0.187 4.825 4.640 -0.003 0.000 0.256 354 D C -1.803 174.561 176.300 0.107 0.000 1.214 354 D CA -1.531 52.508 54.000 0.065 0.000 0.877 354 D CB 1.420 42.249 40.800 0.048 0.000 1.111 354 D HN -0.010 nan 8.370 nan 0.000 0.478 355 P HA -0.159 nan 4.420 nan 0.000 0.215 355 P C 1.022 178.368 177.300 0.077 0.000 1.153 355 P CA 1.227 64.364 63.100 0.062 0.000 0.853 355 P CB 0.404 32.127 31.700 0.038 0.000 0.788 356 Q N -1.829 118.020 119.800 0.081 0.000 2.084 356 Q HA -0.139 4.200 4.340 -0.003 0.000 0.202 356 Q C 1.954 178.041 176.000 0.145 0.000 0.978 356 Q CA 1.370 57.225 55.803 0.086 0.000 0.844 356 Q CB -1.335 27.434 28.738 0.051 0.000 0.898 356 Q HN 0.227 nan 8.270 nan 0.000 0.426 357 F N 0.077 120.039 119.950 0.020 0.000 2.113 357 F HA -0.174 4.351 4.527 -0.004 0.000 0.297 357 F C 1.894 177.794 175.800 0.165 0.000 1.103 357 F CA 0.933 58.970 58.000 0.062 0.000 1.248 357 F CB -0.345 38.647 39.000 -0.013 0.000 0.999 357 F HN -0.137 nan 8.300 nan 0.000 0.475 358 V N 0.506 120.485 119.914 0.108 0.000 2.332 358 V HA -0.331 3.787 4.120 -0.003 0.000 0.248 358 V C 2.716 178.784 176.094 -0.043 0.000 1.055 358 V CA 1.825 64.127 62.300 0.005 0.000 1.038 358 V CB -1.654 30.204 31.823 0.058 0.000 0.651 358 V HN 0.476 nan 8.190 nan 0.000 0.450 359 A N -1.017 121.809 122.820 0.011 0.000 1.933 359 A HA -0.275 4.043 4.320 -0.003 0.000 0.218 359 A C 1.955 179.536 177.584 -0.004 0.000 1.175 359 A CA 1.872 53.911 52.037 0.002 0.000 0.628 359 A CB -0.877 18.143 19.000 0.033 0.000 0.814 359 A HN 0.749 nan 8.150 nan 0.000 0.444 360 W N 0.666 121.854 121.300 -0.187 0.000 2.358 360 W HA -0.128 4.530 4.660 -0.003 0.000 0.303 360 W C 1.692 178.048 176.519 -0.273 0.000 1.208 360 W CA 1.750 58.967 57.345 -0.214 0.000 1.274 360 W CB -0.289 29.023 29.460 -0.245 0.000 1.138 360 W HN 0.244 nan 8.180 nan 0.000 0.515 361 L N 0.239 121.274 121.223 -0.314 0.000 2.042 361 L HA -0.115 4.223 4.340 -0.003 0.000 0.210 361 L C 2.487 179.128 176.870 -0.381 0.000 1.076 361 L CA 1.573 56.132 54.840 -0.469 0.000 0.749 361 L CB -1.378 40.478 42.059 -0.338 0.000 0.893 361 L HN 0.242 nan 8.230 nan 0.000 0.432 362 G N -1.842 106.806 108.800 -0.253 0.000 2.985 362 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.209 362 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.209 362 G C 0.264 175.049 174.900 -0.193 0.000 1.165 362 G CA -0.198 44.784 45.100 -0.196 0.000 0.776 362 G HN 0.149 nan 8.290 nan 0.000 0.541 363 D N 0.953 121.208 120.400 -0.242 0.000 2.352 363 D HA 0.062 4.700 4.640 -0.003 0.000 0.245 363 D C 1.190 177.355 176.300 -0.224 0.000 1.224 363 D CA -0.345 53.536 54.000 -0.198 0.000 0.879 363 D CB 0.816 41.513 40.800 -0.172 0.000 1.057 363 D HN 0.121 nan 8.370 nan 0.000 0.491 364 E N 2.243 122.349 120.200 -0.156 0.000 2.265 364 E HA -0.171 4.177 4.350 -0.003 0.000 0.196 364 E C 1.290 177.818 176.600 -0.120 0.000 0.996 364 E CA 1.075 57.392 56.400 -0.138 0.000 0.832 364 E CB 0.241 29.883 29.700 -0.096 0.000 0.756 364 E HN 0.611 nan 8.360 nan 0.000 0.491 365 T N -1.525 112.967 114.554 -0.103 0.000 3.088 365 T HA 0.035 4.383 4.350 -0.003 0.000 0.259 365 T C 0.772 175.427 174.700 -0.074 0.000 1.122 365 T CA 0.010 62.070 62.100 -0.068 0.000 1.095 365 T CB 0.147 68.994 68.868 -0.036 0.000 0.930 365 T HN -0.180 nan 8.240 nan 0.000 0.508 366 K N 2.878 123.184 120.400 -0.157 0.000 2.250 366 K HA 0.323 4.641 4.320 -0.003 0.000 0.280 366 K C -0.298 176.155 176.600 -0.245 0.000 1.098 366 K CA -0.328 55.842 56.287 -0.194 0.000 0.916 366 K CB 0.980 33.196 32.500 -0.473 0.000 1.209 366 K HN 0.222 nan 8.250 nan 0.000 0.461 367 K N 2.637 122.987 120.400 -0.083 0.000 2.298 367 K HA 0.225 4.543 4.320 -0.003 0.000 0.280 367 K C -0.045 176.550 176.600 -0.007 0.000 1.032 367 K CA -0.466 55.791 56.287 -0.050 0.000 0.958 367 K CB 0.646 33.155 32.500 0.015 0.000 0.978 367 K HN 0.254 nan 8.250 nan 0.000 0.472 368 K N 0.549 120.930 120.400 -0.031 0.000 2.316 368 K HA 0.394 4.712 4.320 -0.003 0.000 0.251 368 K C -0.733 175.936 176.600 0.114 0.000 0.934 368 K CA -0.463 55.851 56.287 0.045 0.000 0.802 368 K CB 1.996 34.456 32.500 -0.065 0.000 1.171 368 K HN 0.309 nan 8.250 nan 0.000 0.426 369 S N 2.613 118.436 115.700 0.205 0.000 2.449 369 S HA 0.654 5.122 4.470 -0.003 0.000 0.310 369 S C -0.661 174.076 174.600 0.228 0.000 1.096 369 S CA -0.795 57.569 58.200 0.274 0.000 1.095 369 S CB 0.458 63.854 63.200 0.326 0.000 1.007 369 S HN 0.472 nan 8.310 nan 0.000 0.474 370 M N 1.830 121.527 119.600 0.161 0.000 2.948 370 M HA 0.581 5.059 4.480 -0.003 0.000 0.278 370 M C -1.666 174.689 176.300 0.091 0.000 1.293 370 M CA -0.742 54.630 55.300 0.120 0.000 0.777 370 M CB 1.586 34.220 32.600 0.055 0.000 1.713 370 M HN 0.593 nan 8.290 nan 0.000 0.444 371 F N 1.666 121.588 119.950 -0.046 0.000 2.496 371 F HA 0.360 4.885 4.527 -0.002 0.000 0.341 371 F C -0.504 175.255 175.800 -0.070 0.000 1.134 371 F CA -0.133 57.820 58.000 -0.079 0.000 0.968 371 F CB 0.821 39.790 39.000 -0.051 0.000 1.205 371 F HN 0.709 nan 8.300 nan 0.000 0.436 372 D N 3.335 123.478 120.400 -0.428 0.000 2.848 372 D HA -0.210 4.428 4.640 -0.003 0.000 0.245 372 D C 0.966 177.178 176.300 -0.147 0.000 1.122 372 D CA 1.022 54.862 54.000 -0.267 0.000 0.769 372 D CB -0.701 40.039 40.800 -0.100 0.000 1.025 372 D HN 0.602 nan 8.370 nan 0.000 0.423 373 S N 0.436 116.040 115.700 -0.159 0.000 2.423 373 S HA -0.219 4.249 4.470 -0.003 0.000 0.231 373 S C 1.868 176.372 174.600 -0.161 0.000 1.014 373 S CA 1.346 59.470 58.200 -0.127 0.000 0.965 373 S CB 0.031 63.161 63.200 -0.117 0.000 0.785 373 S HN 0.550 nan 8.310 nan 0.000 0.495 374 K N 1.940 122.233 120.400 -0.178 0.000 2.032 374 K HA -0.145 4.173 4.320 -0.003 0.000 0.209 374 K C 2.513 178.872 176.600 -0.401 0.000 1.048 374 K CA 1.381 57.549 56.287 -0.198 0.000 0.927 374 K CB -0.287 32.145 32.500 -0.114 0.000 0.712 374 K HN 0.453 nan 8.250 nan 0.000 0.441 375 R N 0.180 120.367 120.500 -0.521 0.000 2.096 375 R HA -0.184 4.154 4.340 -0.003 0.000 0.240 375 R C 2.099 178.056 176.300 -0.572 0.000 1.139 375 R CA 1.765 57.301 56.100 -0.940 0.000 0.952 375 R CB -0.465 29.585 30.300 -0.417 0.000 0.854 375 R HN 0.305 nan 8.270 nan 0.000 0.436 376 A N 0.605 123.259 122.820 -0.277 0.000 1.898 376 A HA -0.008 4.310 4.320 -0.003 0.000 0.216 376 A C 2.409 179.904 177.584 -0.148 0.000 1.181 376 A CA 1.467 53.414 52.037 -0.149 0.000 0.620 376 A CB -0.789 18.168 19.000 -0.072 0.000 0.819 376 A HN 0.576 nan 8.150 nan 0.000 0.442 377 A N -0.494 122.222 122.820 -0.174 0.000 1.908 377 A HA -0.036 4.282 4.320 -0.003 0.000 0.218 377 A C 2.227 179.718 177.584 -0.156 0.000 1.181 377 A CA 1.947 53.892 52.037 -0.155 0.000 0.627 377 A CB -0.901 18.012 19.000 -0.145 0.000 0.818 377 A HN 0.396 nan 8.150 nan 0.000 0.445 378 V N -0.361 119.455 119.914 -0.164 0.000 2.379 378 V HA -0.168 3.950 4.120 -0.003 0.000 0.245 378 V C 3.020 179.206 176.094 0.153 0.000 1.044 378 V CA 1.720 64.015 62.300 -0.009 0.000 1.036 378 V CB -1.158 30.732 31.823 0.111 0.000 0.664 378 V HN 0.603 nan 8.190 nan 0.000 0.453 379 A N -0.316 122.541 122.820 0.062 0.000 1.972 379 A HA -0.130 4.188 4.320 -0.003 0.000 0.219 379 A C 2.199 179.854 177.584 0.118 0.000 1.169 379 A CA 1.610 53.734 52.037 0.146 0.000 0.635 379 A CB -0.458 18.569 19.000 0.044 0.000 0.810 379 A HN 0.518 nan 8.150 nan 0.000 0.446 380 L N -1.137 120.092 121.223 0.010 0.000 2.131 380 L HA -0.117 4.221 4.340 -0.003 0.000 0.206 380 L C 2.512 179.324 176.870 -0.095 0.000 1.087 380 L CA 1.240 56.066 54.840 -0.023 0.000 0.767 380 L CB -0.367 41.657 42.059 -0.058 0.000 0.917 380 L HN 0.325 nan 8.230 nan 0.000 0.441 381 K N -0.447 119.804 120.400 -0.247 0.000 2.063 381 K HA -0.213 4.105 4.320 -0.003 0.000 0.208 381 K C 1.887 178.179 176.600 -0.514 0.000 1.048 381 K CA 1.830 57.733 56.287 -0.640 0.000 0.928 381 K CB -0.272 31.439 32.500 -1.316 0.000 0.713 381 K HN 0.247 nan 8.250 nan 0.000 0.442 382 W N 1.358 122.552 121.300 -0.177 0.000 2.468 382 W HA -0.111 4.547 4.660 -0.004 0.000 0.262 382 W C 1.433 177.988 176.519 0.060 0.000 1.241 382 W CA 0.778 58.202 57.345 0.132 0.000 1.232 382 W CB 0.147 29.714 29.460 0.179 0.000 1.124 382 W HN -0.025 nan 8.180 nan 0.000 0.597 383 K N -0.357 120.151 120.400 0.181 0.000 2.372 383 K HA 0.237 4.555 4.320 -0.003 0.000 0.200 383 K C 1.239 177.869 176.600 0.050 0.000 1.022 383 K CA 0.501 56.858 56.287 0.116 0.000 1.125 383 K CB 0.324 32.878 32.500 0.090 0.000 0.855 383 K HN 0.040 nan 8.250 nan 0.000 0.524 384 G N 2.110 110.909 108.800 -0.002 0.000 2.198 384 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.260 384 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.260 384 G C -0.050 174.820 174.900 -0.050 0.000 1.025 384 G CA 0.089 45.169 45.100 -0.033 0.000 0.769 384 G HN 0.285 nan 8.290 nan 0.000 0.507 385 I N -0.103 120.424 120.570 -0.072 0.000 2.465 385 I HA 0.387 4.555 4.170 -0.003 0.000 0.291 385 I C 0.205 176.255 176.117 -0.112 0.000 1.014 385 I CA -0.795 60.466 61.300 -0.066 0.000 1.093 385 I CB 1.985 39.970 38.000 -0.025 0.000 1.267 385 I HN 0.156 nan 8.210 nan 0.000 0.431 386 E N 5.661 125.794 120.200 -0.112 0.000 2.227 386 E HA 0.382 4.730 4.350 -0.003 0.000 0.282 386 E C -1.494 175.020 176.600 -0.144 0.000 1.015 386 E CA -0.848 55.472 56.400 -0.134 0.000 0.823 386 E CB 1.749 31.377 29.700 -0.119 0.000 1.081 386 E HN 0.361 nan 8.360 nan 0.000 0.396 387 L N 5.545 126.676 121.223 -0.153 0.000 2.296 387 L HA 0.438 4.776 4.340 -0.003 0.000 0.286 387 L C -1.445 175.321 176.870 -0.172 0.000 1.023 387 L CA -0.157 54.580 54.840 -0.172 0.000 0.812 387 L CB 0.825 42.794 42.059 -0.149 0.000 1.223 387 L HN 0.664 nan 8.230 nan 0.000 0.421 388 C N 2.180 121.355 119.300 -0.208 0.000 3.213 388 C HA 0.807 5.266 4.460 -0.003 0.000 0.319 388 C C 1.090 175.949 174.990 -0.218 0.000 1.386 388 C CA -0.075 58.833 59.018 -0.184 0.000 1.494 388 C CB 1.429 29.070 27.740 -0.165 0.000 1.905 388 C HN 1.097 nan 8.230 nan 0.000 0.456 389 G N 0.407 109.106 108.800 -0.168 0.000 2.153 389 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.252 389 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.252 389 G C -0.097 174.725 174.900 -0.131 0.000 0.994 389 G CA 0.370 45.373 45.100 -0.162 0.000 0.698 389 G HN 0.873 nan 8.290 nan 0.000 0.521 390 V N 1.897 121.745 119.914 -0.112 0.000 2.415 390 V HA 0.371 4.489 4.120 -0.003 0.000 0.267 390 V C 1.571 177.647 176.094 -0.030 0.000 1.042 390 V CA 1.001 63.259 62.300 -0.070 0.000 1.000 390 V CB 1.088 32.862 31.823 -0.081 0.000 1.015 390 V HN 0.805 nan 8.190 nan 0.000 0.478 391 S N 4.199 119.912 115.700 0.021 0.000 2.511 391 S HA 0.263 4.732 4.470 -0.003 0.000 0.214 391 S C -0.090 174.602 174.600 0.153 0.000 0.997 391 S CA -0.119 58.117 58.200 0.059 0.000 0.908 391 S CB 0.139 63.372 63.200 0.056 0.000 0.803 391 S HN 0.546 nan 8.310 nan 0.000 0.504 392 F N 1.723 121.656 119.950 -0.030 0.000 2.605 392 F HA 0.508 5.033 4.527 -0.003 0.000 0.320 392 F C -2.067 173.707 175.800 -0.043 0.000 1.159 392 F CA -0.940 57.042 58.000 -0.030 0.000 0.999 392 F CB 1.693 40.679 39.000 -0.023 0.000 1.258 392 F HN -0.034 nan 8.300 nan 0.000 0.464 393 D N 6.254 126.187 120.400 -0.778 0.000 2.453 393 D HA 0.154 4.792 4.640 -0.003 0.000 0.238 393 D C 0.622 176.352 176.300 -0.950 0.000 1.088 393 D CA -0.290 53.332 54.000 -0.630 0.000 0.854 393 D CB 1.774 42.334 40.800 -0.399 0.000 1.076 393 D HN 0.690 nan 8.370 nan 0.000 0.533 394 L N 5.233 126.010 121.223 -0.743 0.000 2.127 394 L HA -0.112 4.227 4.340 -0.003 0.000 0.211 394 L C 1.865 178.450 176.870 -0.475 0.000 1.089 394 L CA 1.456 55.968 54.840 -0.548 0.000 0.757 394 L CB -0.578 41.463 42.059 -0.030 0.000 0.899 394 L HN 0.530 nan 8.230 nan 0.000 0.434 395 L N -0.935 119.816 121.223 -0.787 0.000 2.017 395 L HA -0.177 4.162 4.340 -0.003 0.000 0.208 395 L C 2.251 178.909 176.870 -0.353 0.000 1.073 395 L CA 1.879 56.196 54.840 -0.872 0.000 0.745 395 L CB -0.642 40.642 42.059 -1.291 0.000 0.894 395 L HN 0.275 nan 8.230 nan 0.000 0.432 396 L N -0.556 120.465 121.223 -0.336 0.000 2.093 396 L HA -0.127 4.211 4.340 -0.003 0.000 0.208 396 L C 2.692 179.545 176.870 -0.029 0.000 1.085 396 L CA 1.005 55.768 54.840 -0.129 0.000 0.755 396 L CB -1.018 40.943 42.059 -0.163 0.000 0.904 396 L HN 0.396 nan 8.230 nan 0.000 0.435 397 A N 0.326 123.052 122.820 -0.158 0.000 1.877 397 A HA -0.175 4.143 4.320 -0.003 0.000 0.216 397 A C 2.570 180.296 177.584 0.238 0.000 1.186 397 A CA 1.800 53.855 52.037 0.031 0.000 0.620 397 A CB -0.738 18.253 19.000 -0.016 0.000 0.822 397 A HN 0.382 nan 8.150 nan 0.000 0.443 398 A N -1.435 121.512 122.820 0.212 0.000 1.877 398 A HA -0.144 4.174 4.320 -0.003 0.000 0.216 398 A C 2.165 179.914 177.584 0.275 0.000 1.186 398 A CA 1.787 54.052 52.037 0.381 0.000 0.620 398 A CB -0.923 18.264 19.000 0.312 0.000 0.822 398 A HN 0.772 nan 8.150 nan 0.000 0.443 399 Y N 0.570 120.914 120.300 0.074 0.000 2.165 399 Y HA -0.182 4.365 4.550 -0.004 0.000 0.286 399 Y C 1.917 177.857 175.900 0.067 0.000 1.155 399 Y CA 1.848 59.983 58.100 0.057 0.000 1.164 399 Y CB -0.321 38.143 38.460 0.006 0.000 0.978 399 Y HN 0.222 nan 8.280 nan 0.000 0.513 400 L N -0.785 120.436 121.223 -0.002 0.000 2.109 400 L HA -0.209 4.129 4.340 -0.003 0.000 0.207 400 L C 2.445 179.283 176.870 -0.053 0.000 1.086 400 L CA 0.950 55.729 54.840 -0.102 0.000 0.760 400 L CB -0.543 41.523 42.059 0.012 0.000 0.910 400 L HN 0.278 nan 8.230 nan 0.000 0.437 401 L N -0.866 120.387 121.223 0.050 0.000 2.093 401 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 401 L C 0.295 177.228 176.870 0.105 0.000 1.085 401 L CA 0.965 55.845 54.840 0.066 0.000 0.755 401 L CB -0.036 42.071 42.059 0.081 0.000 0.904 401 L HN 0.260 nan 8.230 nan 0.000 0.435 402 D N -1.810 118.640 120.400 0.083 0.000 2.362 402 D HA 0.090 4.728 4.640 -0.003 0.000 0.228 402 D C -2.052 174.287 176.300 0.065 0.000 1.326 402 D CA -1.084 52.985 54.000 0.115 0.000 0.927 402 D CB 1.113 41.973 40.800 0.101 0.000 1.501 402 D HN -0.193 nan 8.370 nan 0.000 0.519 403 P HA -0.047 nan 4.420 nan 0.000 0.228 403 P C 1.073 178.442 177.300 0.115 0.000 1.151 403 P CA 0.448 63.544 63.100 -0.006 0.000 0.770 403 P CB 0.365 31.924 31.700 -0.236 0.000 0.786 404 A N -0.030 122.846 122.820 0.094 0.000 2.014 404 A HA -0.135 4.183 4.320 -0.003 0.000 0.218 404 A C 2.312 179.953 177.584 0.095 0.000 1.163 404 A CA 0.941 53.032 52.037 0.090 0.000 0.652 404 A CB -0.936 18.110 19.000 0.078 0.000 0.808 404 A HN 0.030 nan 8.150 nan 0.000 0.449 405 Q N -0.804 119.057 119.800 0.103 0.000 2.234 405 Q HA -0.092 4.246 4.340 -0.003 0.000 0.206 405 Q C 1.394 177.468 176.000 0.123 0.000 0.980 405 Q CA 1.107 56.973 55.803 0.105 0.000 0.869 405 Q CB -0.756 28.053 28.738 0.119 0.000 0.912 405 Q HN 1.030 nan 8.270 nan 0.000 0.436 406 G N 0.529 109.419 108.800 0.150 0.000 2.246 406 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.273 406 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.273 406 G C 0.037 175.035 174.900 0.163 0.000 1.055 406 G CA 0.308 45.499 45.100 0.151 0.000 0.851 406 G HN 0.216 nan 8.290 nan 0.000 0.500 407 V N 1.644 121.676 119.914 0.197 0.000 2.458 407 V HA 0.193 4.311 4.120 -0.003 0.000 0.287 407 V C 1.309 177.562 176.094 0.265 0.000 1.009 407 V CA 1.139 63.578 62.300 0.232 0.000 1.091 407 V CB 0.840 32.830 31.823 0.278 0.000 0.960 407 V HN 0.653 nan 8.190 nan 0.000 0.476 408 D N 2.432 122.986 120.400 0.257 0.000 2.500 408 D HA 0.127 4.765 4.640 -0.003 0.000 0.217 408 D C -0.055 176.432 176.300 0.311 0.000 1.159 408 D CA -0.127 54.039 54.000 0.278 0.000 0.828 408 D CB 0.896 41.802 40.800 0.176 0.000 1.039 408 D HN 0.661 nan 8.370 nan 0.000 0.512 409 D N -1.126 119.377 120.400 0.171 0.000 2.622 409 D HA 0.056 4.694 4.640 -0.003 0.000 0.255 409 D C 1.029 176.923 176.300 -0.675 0.000 1.246 409 D CA -0.839 52.987 54.000 -0.291 0.000 0.795 409 D CB 1.637 42.378 40.800 -0.098 0.000 1.369 409 D HN -0.256 nan 8.370 nan 0.000 0.425 410 V N 0.820 120.079 119.914 -1.090 0.000 2.324 410 V HA -0.244 3.874 4.120 -0.003 0.000 0.250 410 V C 2.620 178.581 176.094 -0.221 0.000 1.060 410 V CA 2.960 64.829 62.300 -0.718 0.000 1.042 410 V CB -1.152 30.369 31.823 -0.503 0.000 0.650 410 V HN 0.804 nan 8.190 nan 0.000 0.450 411 A N -0.140 122.607 122.820 -0.121 0.000 1.908 411 A HA -0.168 4.151 4.320 -0.003 0.000 0.218 411 A C 2.432 180.051 177.584 0.059 0.000 1.181 411 A CA 2.296 54.343 52.037 0.017 0.000 0.627 411 A CB -0.789 18.231 19.000 0.034 0.000 0.818 411 A HN 0.609 nan 8.150 nan 0.000 0.445 412 A N -0.292 122.557 122.820 0.048 0.000 1.902 412 A HA 0.184 4.502 4.320 -0.003 0.000 0.217 412 A C 2.508 180.191 177.584 0.166 0.000 1.181 412 A CA 2.069 54.170 52.037 0.107 0.000 0.623 412 A CB -0.989 18.084 19.000 0.122 0.000 0.818 412 A HN 1.061 nan 8.150 nan 0.000 0.443 413 A N -0.187 122.744 122.820 0.185 0.000 1.898 413 A HA 0.206 4.524 4.320 -0.003 0.000 0.216 413 A C 2.479 180.265 177.584 0.335 0.000 1.181 413 A CA 1.924 54.133 52.037 0.287 0.000 0.620 413 A CB -0.958 18.177 19.000 0.225 0.000 0.819 413 A HN 1.043 nan 8.150 nan 0.000 0.442 414 A N -0.439 122.505 122.820 0.206 0.000 1.972 414 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 414 A C 2.094 179.844 177.584 0.277 0.000 1.169 414 A CA 1.838 54.021 52.037 0.243 0.000 0.635 414 A CB -0.414 18.716 19.000 0.218 0.000 0.810 414 A HN 0.507 nan 8.150 nan 0.000 0.446 415 K N -0.931 119.595 120.400 0.210 0.000 2.209 415 K HA -0.039 4.279 4.320 -0.003 0.000 0.204 415 K C 1.870 178.553 176.600 0.139 0.000 1.048 415 K CA 1.252 57.634 56.287 0.158 0.000 0.940 415 K CB -0.228 32.341 32.500 0.115 0.000 0.729 415 K HN 0.548 nan 8.250 nan 0.000 0.451 416 M N 0.252 119.953 119.600 0.169 0.000 2.279 416 M HA -0.137 4.341 4.480 -0.003 0.000 0.264 416 M C 0.837 177.159 176.300 0.037 0.000 1.062 416 M CA 1.362 56.720 55.300 0.097 0.000 1.099 416 M CB 0.248 32.924 32.600 0.127 0.000 1.394 416 M HN -0.157 nan 8.290 nan 0.000 0.426 417 K N 0.432 120.896 120.400 0.108 0.000 2.593 417 K HA 0.146 4.464 4.320 -0.003 0.000 0.208 417 K C -0.029 176.648 176.600 0.129 0.000 1.051 417 K CA 0.069 56.404 56.287 0.079 0.000 1.111 417 K CB 0.648 33.215 32.500 0.112 0.000 0.849 417 K HN 0.213 nan 8.250 nan 0.000 0.479 418 Q N -0.936 118.932 119.800 0.113 0.000 2.480 418 Q HA -0.271 4.067 4.340 -0.003 0.000 0.265 418 Q C -0.610 175.470 176.000 0.133 0.000 1.072 418 Q CA 0.982 56.842 55.803 0.095 0.000 1.018 418 Q CB -2.934 25.836 28.738 0.054 0.000 1.433 418 Q HN 0.512 nan 8.270 nan 0.000 0.513 419 Y N 0.139 120.479 120.300 0.065 0.000 2.331 419 Y HA 0.329 4.880 4.550 0.001 0.000 0.338 419 Y C 0.797 176.733 175.900 0.059 0.000 0.976 419 Y CA -0.252 57.889 58.100 0.068 0.000 1.137 419 Y CB 0.898 39.415 38.460 0.095 0.000 1.172 419 Y HN 0.023 nan 8.280 nan 0.000 0.478 420 E N 3.659 123.774 120.200 -0.143 0.000 2.810 420 E HA 0.238 4.586 4.350 -0.003 0.000 0.214 420 E C 0.196 176.730 176.600 -0.111 0.000 0.980 420 E CA -0.136 56.241 56.400 -0.038 0.000 1.159 420 E CB 0.838 30.524 29.700 -0.022 0.000 1.047 420 E HN 0.655 nan 8.360 nan 0.000 0.484 421 A N 1.373 123.993 122.820 -0.333 0.000 2.728 421 A HA 0.300 4.618 4.320 -0.003 0.000 0.258 421 A C -0.013 177.613 177.584 0.070 0.000 1.454 421 A CA 0.052 51.977 52.037 -0.186 0.000 1.146 421 A CB 0.004 18.794 19.000 -0.350 0.000 0.985 421 A HN 0.105 nan 8.150 nan 0.000 0.603 422 V N -0.413 119.569 119.914 0.115 0.000 2.924 422 V HA 0.441 4.559 4.120 -0.003 0.000 0.300 422 V C -0.975 175.184 176.094 0.108 0.000 1.227 422 V CA -0.983 61.404 62.300 0.145 0.000 0.954 422 V CB 1.913 33.849 31.823 0.189 0.000 1.055 422 V HN 0.664 nan 8.190 nan 0.000 0.429 423 R N 5.222 125.792 120.500 0.117 0.000 2.500 423 R HA 0.554 4.892 4.340 -0.003 0.000 0.275 423 R C -2.560 173.779 176.300 0.064 0.000 1.051 423 R CA -1.624 54.500 56.100 0.040 0.000 1.088 423 R CB 0.877 31.129 30.300 -0.079 0.000 1.063 423 R HN 0.499 nan 8.270 nan 0.000 0.511 424 P HA 0.015 nan 4.420 nan 0.000 0.271 424 P C -0.300 176.972 177.300 -0.047 0.000 1.218 424 P CA -0.139 62.964 63.100 0.005 0.000 0.780 424 P CB 0.636 32.335 31.700 -0.001 0.000 0.901 425 D N 1.412 121.829 120.400 0.028 0.000 2.149 425 D HA -0.201 4.437 4.640 -0.003 0.000 0.198 425 D C 1.541 177.808 176.300 -0.055 0.000 0.990 425 D CA 1.400 55.414 54.000 0.024 0.000 0.839 425 D CB -0.165 40.794 40.800 0.265 0.000 0.948 425 D HN 0.604 nan 8.370 nan 0.000 0.460 426 E N 0.318 120.528 120.200 0.017 0.000 2.153 426 E HA -0.147 4.202 4.350 -0.003 0.000 0.194 426 E C 1.909 178.481 176.600 -0.047 0.000 0.988 426 E CA 0.932 57.347 56.400 0.025 0.000 0.811 426 E CB 0.056 29.779 29.700 0.038 0.000 0.746 426 E HN 0.190 nan 8.360 nan 0.000 0.466 427 A N 0.130 122.886 122.820 -0.107 0.000 1.968 427 A HA -0.078 4.240 4.320 -0.003 0.000 0.217 427 A C 2.234 179.687 177.584 -0.217 0.000 1.169 427 A CA 1.135 53.093 52.037 -0.131 0.000 0.638 427 A CB -0.122 18.805 19.000 -0.123 0.000 0.812 427 A HN 0.211 nan 8.150 nan 0.000 0.446 428 V N -2.043 117.627 119.914 -0.407 0.000 2.500 428 V HA -0.140 3.978 4.120 -0.003 0.000 0.243 428 V C 2.110 177.961 176.094 -0.405 0.000 1.039 428 V CA 1.353 63.303 62.300 -0.583 0.000 1.053 428 V CB -0.964 30.130 31.823 -1.215 0.000 0.695 428 V HN 0.695 nan 8.190 nan 0.000 0.463 429 Y N 0.543 120.790 120.300 -0.088 0.000 2.503 429 Y HA 0.491 5.040 4.550 -0.002 0.000 0.278 429 Y C 1.517 177.405 175.900 -0.021 0.000 1.111 429 Y CA 0.384 58.464 58.100 -0.034 0.000 1.270 429 Y CB 0.382 38.842 38.460 -0.000 0.000 1.063 429 Y HN 0.397 nan 8.280 nan 0.000 0.548 430 G N 0.537 109.395 108.800 0.096 0.000 2.655 430 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.680 430 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.680 430 G C -0.076 174.866 174.900 0.069 0.000 1.302 430 G CA -0.621 44.515 45.100 0.061 0.000 0.872 430 G HN -0.061 nan 8.290 nan 0.000 0.540 431 K N 0.010 120.438 120.400 0.046 0.000 2.118 431 K HA 0.318 4.637 4.320 -0.003 0.000 0.204 431 K C 2.212 178.837 176.600 0.042 0.000 1.049 431 K CA 1.478 57.791 56.287 0.042 0.000 1.016 431 K CB -0.928 31.590 32.500 0.030 0.000 1.204 431 K HN 1.009 nan 8.250 nan 0.000 0.456 432 G N -0.448 108.370 108.800 0.030 0.000 2.535 432 G HA2 0.186 4.144 3.960 -0.003 0.000 0.200 432 G HA3 0.186 4.144 3.960 -0.003 0.000 0.200 432 G C 1.469 176.379 174.900 0.018 0.000 1.388 432 G CA 0.579 45.693 45.100 0.023 0.000 0.720 432 G HN 0.385 nan 8.290 nan 0.000 0.598 433 A N 0.471 123.300 122.820 0.015 0.000 2.067 433 A HA 0.127 4.445 4.320 -0.003 0.000 0.219 433 A C 1.992 179.585 177.584 0.014 0.000 1.158 433 A CA 1.564 53.608 52.037 0.011 0.000 0.661 433 A CB -0.233 18.772 19.000 0.009 0.000 0.801 433 A HN 0.365 nan 8.150 nan 0.000 0.452 434 K N -0.727 119.684 120.400 0.018 0.000 2.387 434 K HA 0.116 4.434 4.320 -0.003 0.000 0.198 434 K C 0.726 177.345 176.600 0.032 0.000 1.022 434 K CA -0.341 55.959 56.287 0.021 0.000 1.128 434 K CB 0.301 32.812 32.500 0.019 0.000 0.853 434 K HN 0.359 nan 8.250 nan 0.000 0.523 435 R N 1.420 121.941 120.500 0.035 0.000 2.590 435 R HA 0.310 4.648 4.340 -0.003 0.000 0.274 435 R C -0.927 175.399 176.300 0.043 0.000 1.061 435 R CA 0.219 56.350 56.100 0.052 0.000 1.081 435 R CB 0.550 30.874 30.300 0.040 0.000 0.984 435 R HN 0.119 nan 8.270 nan 0.000 0.448 436 A N 2.749 125.610 122.820 0.069 0.000 2.571 436 A HA 0.251 4.569 4.320 -0.003 0.000 0.296 436 A C -1.466 176.182 177.584 0.107 0.000 1.005 436 A CA -0.806 51.263 52.037 0.053 0.000 0.682 436 A CB 0.959 19.985 19.000 0.044 0.000 1.292 436 A HN 0.441 nan 8.150 nan 0.000 0.420 437 V N 3.720 123.673 119.914 0.064 0.000 2.508 437 V HA 0.407 4.526 4.120 -0.003 0.000 0.281 437 V C -1.200 174.971 176.094 0.129 0.000 1.041 437 V CA -0.453 61.917 62.300 0.118 0.000 1.016 437 V CB 0.530 32.381 31.823 0.046 0.000 0.984 437 V HN 0.870 nan 8.190 nan 0.000 0.478 438 P HA 0.251 nan 4.420 nan 0.000 0.279 438 P C -0.597 176.739 177.300 0.060 0.000 1.282 438 P CA -0.647 62.502 63.100 0.082 0.000 0.788 438 P CB 0.701 32.429 31.700 0.048 0.000 1.139 439 D N 0.045 120.463 120.400 0.029 0.000 2.400 439 D HA -0.042 4.596 4.640 -0.003 0.000 0.238 439 D C 1.332 177.634 176.300 0.003 0.000 1.157 439 D CA 0.056 54.068 54.000 0.019 0.000 0.889 439 D CB 0.645 41.449 40.800 0.008 0.000 1.199 439 D HN 0.510 nan 8.370 nan 0.000 0.436 440 E N 1.333 121.533 120.200 -0.001 0.000 2.086 440 E HA -0.224 4.124 4.350 -0.003 0.000 0.205 440 E C -0.928 175.596 176.600 -0.127 0.000 1.027 440 E CA 1.558 57.926 56.400 -0.054 0.000 0.830 440 E CB -0.416 29.276 29.700 -0.013 0.000 0.751 440 E HN 0.278 nan 8.360 nan 0.000 0.456 441 P HA -0.178 nan 4.420 nan 0.000 0.215 441 P C 1.477 178.754 177.300 -0.038 0.000 1.157 441 P CA 1.354 64.431 63.100 -0.038 0.000 0.874 441 P CB 0.032 31.723 31.700 -0.016 0.000 0.790 442 V N -0.830 119.061 119.914 -0.038 0.000 2.453 442 V HA -0.181 3.937 4.120 -0.003 0.000 0.247 442 V C 2.373 178.440 176.094 -0.045 0.000 1.048 442 V CA 1.366 63.643 62.300 -0.038 0.000 1.049 442 V CB -1.197 30.601 31.823 -0.042 0.000 0.672 442 V HN 0.048 nan 8.190 nan 0.000 0.457 443 L N 1.215 122.411 121.223 -0.045 0.000 2.017 443 L HA -0.059 4.279 4.340 -0.003 0.000 0.208 443 L C 2.475 179.262 176.870 -0.139 0.000 1.073 443 L CA 2.451 57.293 54.840 0.003 0.000 0.745 443 L CB -1.037 41.056 42.059 0.058 0.000 0.894 443 L HN 0.200 nan 8.230 nan 0.000 0.432 444 A N -0.880 121.657 122.820 -0.473 0.000 1.908 444 A HA -0.284 4.034 4.320 -0.003 0.000 0.218 444 A C 2.354 179.555 177.584 -0.639 0.000 1.181 444 A CA 1.938 53.422 52.037 -0.921 0.000 0.627 444 A CB -0.780 17.482 19.000 -1.230 0.000 0.818 444 A HN 0.651 nan 8.150 nan 0.000 0.445 445 E N -1.556 118.463 120.200 -0.302 0.000 2.152 445 E HA -0.238 4.110 4.350 -0.003 0.000 0.192 445 E C 1.872 178.414 176.600 -0.096 0.000 0.983 445 E CA 1.073 57.371 56.400 -0.170 0.000 0.818 445 E CB -0.166 29.597 29.700 0.104 0.000 0.758 445 E HN 0.790 nan 8.360 nan 0.000 0.467 446 H N 0.696 119.674 119.070 -0.152 0.000 2.326 446 H HA -0.040 4.513 4.556 -0.005 0.000 0.301 446 H C 1.987 177.267 175.328 -0.079 0.000 1.081 446 H CA 1.678 57.659 56.048 -0.112 0.000 1.334 446 H CB -0.266 29.411 29.762 -0.143 0.000 1.385 446 H HN 0.127 nan 8.280 nan 0.000 0.504 447 L N -0.570 120.566 121.223 -0.146 0.000 2.083 447 L HA -0.142 4.196 4.340 -0.003 0.000 0.209 447 L C 2.525 179.314 176.870 -0.135 0.000 1.083 447 L CA 1.073 55.836 54.840 -0.128 0.000 0.752 447 L CB -0.524 41.584 42.059 0.082 0.000 0.899 447 L HN 0.205 nan 8.230 nan 0.000 0.433 448 V N -0.140 119.648 119.914 -0.209 0.000 2.358 448 V HA -0.240 3.878 4.120 -0.003 0.000 0.246 448 V C 2.629 178.665 176.094 -0.097 0.000 1.047 448 V CA 1.593 63.768 62.300 -0.208 0.000 1.035 448 V CB -0.566 30.972 31.823 -0.475 0.000 0.658 448 V HN 0.400 nan 8.190 nan 0.000 0.452 449 R N -0.109 120.343 120.500 -0.080 0.000 2.096 449 R HA -0.141 4.197 4.340 -0.003 0.000 0.235 449 R C 2.422 178.720 176.300 -0.003 0.000 1.127 449 R CA 1.316 57.423 56.100 0.011 0.000 0.968 449 R CB -0.239 30.091 30.300 0.051 0.000 0.861 449 R HN 0.502 nan 8.270 nan 0.000 0.440 450 K N 0.052 120.383 120.400 -0.115 0.000 2.025 450 K HA -0.055 4.263 4.320 -0.003 0.000 0.207 450 K C 2.167 178.743 176.600 -0.040 0.000 1.049 450 K CA 1.256 57.467 56.287 -0.127 0.000 0.933 450 K CB -0.126 32.226 32.500 -0.246 0.000 0.714 450 K HN 0.121 nan 8.250 nan 0.000 0.438 451 A N 1.758 124.568 122.820 -0.015 0.000 1.902 451 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 451 A C 2.413 180.050 177.584 0.089 0.000 1.181 451 A CA 1.931 53.997 52.037 0.049 0.000 0.623 451 A CB -0.671 18.350 19.000 0.035 0.000 0.818 451 A HN 0.336 nan 8.150 nan 0.000 0.443 452 A N -0.121 122.738 122.820 0.066 0.000 1.908 452 A HA 0.119 4.437 4.320 -0.003 0.000 0.218 452 A C 2.518 180.172 177.584 0.117 0.000 1.181 452 A CA 2.248 54.361 52.037 0.127 0.000 0.627 452 A CB -1.054 18.027 19.000 0.135 0.000 0.818 452 A HN 1.080 nan 8.150 nan 0.000 0.445 453 A N -0.021 122.796 122.820 -0.005 0.000 1.877 453 A HA -0.106 4.212 4.320 -0.003 0.000 0.216 453 A C 2.134 179.605 177.584 -0.189 0.000 1.186 453 A CA 1.582 53.428 52.037 -0.318 0.000 0.620 453 A CB -0.653 18.197 19.000 -0.250 0.000 0.822 453 A HN 0.501 nan 8.150 nan 0.000 0.443 454 I N -1.721 118.843 120.570 -0.009 0.000 2.163 454 I HA -0.301 3.867 4.170 -0.003 0.000 0.243 454 I C 2.539 178.729 176.117 0.122 0.000 1.085 454 I CA 1.552 62.904 61.300 0.087 0.000 1.347 454 I CB -0.368 37.736 38.000 0.173 0.000 1.044 454 I HN 0.720 nan 8.210 nan 0.000 0.408 455 W N 2.091 123.372 121.300 -0.033 0.000 2.338 455 W HA -0.287 4.368 4.660 -0.008 0.000 0.304 455 W C 2.368 178.849 176.519 -0.063 0.000 1.212 455 W CA 2.098 59.426 57.345 -0.028 0.000 1.264 455 W CB 0.018 29.482 29.460 0.007 0.000 1.142 455 W HN 0.188 nan 8.180 nan 0.000 0.512 456 E N 0.525 120.736 120.200 0.018 0.000 2.158 456 E HA -0.125 4.223 4.350 -0.003 0.000 0.191 456 E C 2.163 178.684 176.600 -0.132 0.000 0.982 456 E CA 1.328 57.676 56.400 -0.087 0.000 0.823 456 E CB -0.802 28.890 29.700 -0.014 0.000 0.766 456 E HN 0.328 nan 8.360 nan 0.000 0.468 457 L N 0.471 121.616 121.223 -0.130 0.000 2.509 457 L HA 0.123 4.461 4.340 -0.003 0.000 0.222 457 L C 2.370 179.229 176.870 -0.019 0.000 1.123 457 L CA 0.603 55.445 54.840 0.003 0.000 0.856 457 L CB -0.303 41.781 42.059 0.042 0.000 0.985 457 L HN 0.239 nan 8.230 nan 0.000 0.456 458 E N 1.266 121.276 120.200 -0.316 0.000 2.049 458 E HA -0.320 4.028 4.350 -0.003 0.000 0.198 458 E C 2.314 178.601 176.600 -0.521 0.000 1.007 458 E CA 1.688 57.578 56.400 -0.850 0.000 0.809 458 E CB 0.025 29.155 29.700 -0.951 0.000 0.749 458 E HN 0.333 nan 8.360 nan 0.000 0.450 459 R N 0.162 120.465 120.500 -0.328 0.000 2.070 459 R HA -0.094 4.244 4.340 -0.003 0.000 0.233 459 R C -0.590 175.659 176.300 -0.084 0.000 1.137 459 R CA 2.016 57.995 56.100 -0.202 0.000 0.945 459 R CB -0.905 29.284 30.300 -0.185 0.000 0.845 459 R HN 0.310 nan 8.270 nan 0.000 0.430 460 P HA -0.153 nan 4.420 nan 0.000 0.218 460 P C 1.004 178.303 177.300 -0.002 0.000 1.149 460 P CA 1.316 64.409 63.100 -0.013 0.000 0.817 460 P CB -0.157 31.544 31.700 0.000 0.000 0.785 461 F N -0.054 119.889 119.950 -0.011 0.000 2.146 461 F HA -0.064 4.459 4.527 -0.005 0.000 0.298 461 F C 2.619 178.473 175.800 0.089 0.000 1.096 461 F CA 1.189 59.244 58.000 0.092 0.000 1.275 461 F CB -1.208 37.957 39.000 0.274 0.000 1.008 461 F HN -0.260 nan 8.300 nan 0.000 0.480 462 L N -0.504 120.838 121.223 0.198 0.000 2.083 462 L HA -0.229 4.109 4.340 -0.003 0.000 0.209 462 L C 2.028 178.929 176.870 0.052 0.000 1.083 462 L CA 1.159 56.073 54.840 0.124 0.000 0.752 462 L CB -0.637 41.426 42.059 0.007 0.000 0.899 462 L HN 0.060 nan 8.230 nan 0.000 0.433 463 D N -0.213 120.191 120.400 0.007 0.000 2.097 463 D HA -0.228 4.411 4.640 -0.003 0.000 0.195 463 D C 2.038 178.326 176.300 -0.019 0.000 0.989 463 D CA 1.216 55.207 54.000 -0.016 0.000 0.827 463 D CB -0.007 40.772 40.800 -0.035 0.000 0.966 463 D HN 0.352 nan 8.370 nan 0.000 0.456 464 E N 0.173 120.351 120.200 -0.035 0.000 2.106 464 E HA -0.110 4.238 4.350 -0.003 0.000 0.192 464 E C 2.277 178.864 176.600 -0.022 0.000 0.984 464 E CA 0.360 56.728 56.400 -0.054 0.000 0.806 464 E CB -0.053 29.576 29.700 -0.119 0.000 0.750 464 E HN 0.202 nan 8.360 nan 0.000 0.458 465 L N 0.380 121.616 121.223 0.023 0.000 2.046 465 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 465 L C 2.919 179.799 176.870 0.015 0.000 1.077 465 L CA 1.214 56.079 54.840 0.042 0.000 0.747 465 L CB -0.382 41.742 42.059 0.107 0.000 0.896 465 L HN 0.139 nan 8.230 nan 0.000 0.432 466 R N 0.064 120.573 120.500 0.014 0.000 2.083 466 R HA -0.164 4.174 4.340 -0.003 0.000 0.237 466 R C 2.506 178.793 176.300 -0.022 0.000 1.137 466 R CA 1.506 57.605 56.100 -0.002 0.000 0.951 466 R CB -0.097 30.201 30.300 -0.002 0.000 0.851 466 R HN 0.278 nan 8.270 nan 0.000 0.434 467 R N -0.017 120.468 120.500 -0.025 0.000 2.105 467 R HA -0.101 4.237 4.340 -0.003 0.000 0.239 467 R C 1.592 177.865 176.300 -0.045 0.000 1.135 467 R CA 1.497 57.578 56.100 -0.032 0.000 0.967 467 R CB -0.306 29.976 30.300 -0.030 0.000 0.861 467 R HN 0.255 nan 8.270 nan 0.000 0.442 468 N N 0.691 119.359 118.700 -0.053 0.000 2.521 468 N HA -0.056 4.682 4.740 -0.003 0.000 0.188 468 N C -0.439 175.011 175.510 -0.101 0.000 1.146 468 N CA 0.438 53.440 53.050 -0.081 0.000 0.893 468 N CB 0.179 38.615 38.487 -0.085 0.000 0.975 468 N HN 0.200 nan 8.380 nan 0.000 0.451 469 E N -0.828 119.315 120.200 -0.095 0.000 2.637 469 E HA -0.265 4.083 4.350 -0.003 0.000 0.265 469 E C -0.239 176.317 176.600 -0.073 0.000 1.073 469 E CA 0.286 56.599 56.400 -0.144 0.000 0.778 469 E CB -1.454 28.043 29.700 -0.338 0.000 1.362 469 E HN 0.522 nan 8.360 nan 0.000 0.413 470 Q N -0.492 119.305 119.800 -0.005 0.000 2.179 470 Q HA -0.009 4.329 4.340 -0.003 0.000 0.213 470 Q C 1.306 177.341 176.000 0.059 0.000 0.833 470 Q CA 0.280 56.112 55.803 0.049 0.000 0.990 470 Q CB 0.480 29.237 28.738 0.032 0.000 1.132 470 Q HN 0.373 nan 8.270 nan 0.000 0.493 471 D N 1.040 121.469 120.400 0.049 0.000 2.117 471 D HA -0.211 4.427 4.640 -0.003 0.000 0.197 471 D C 1.515 177.851 176.300 0.060 0.000 0.987 471 D CA 1.017 55.052 54.000 0.060 0.000 0.829 471 D CB -0.068 40.759 40.800 0.045 0.000 0.961 471 D HN 0.165 nan 8.370 nan 0.000 0.460 472 R N -0.358 120.178 120.500 0.059 0.000 2.115 472 R HA 0.041 4.379 4.340 -0.003 0.000 0.226 472 R C 2.419 178.750 176.300 0.052 0.000 1.100 472 R CA 0.275 56.407 56.100 0.054 0.000 0.980 472 R CB -0.332 30.004 30.300 0.060 0.000 0.875 472 R HN 0.132 nan 8.270 nan 0.000 0.445 473 L N 1.020 122.283 121.223 0.065 0.000 2.079 473 L HA -0.148 4.190 4.340 -0.003 0.000 0.210 473 L C 1.933 178.827 176.870 0.041 0.000 1.081 473 L CA 1.546 56.417 54.840 0.052 0.000 0.752 473 L CB -0.417 41.681 42.059 0.064 0.000 0.896 473 L HN 0.147 nan 8.230 nan 0.000 0.433 474 L N -1.721 119.530 121.223 0.046 0.000 2.049 474 L HA -0.048 4.290 4.340 -0.003 0.000 0.203 474 L C 2.247 179.128 176.870 0.019 0.000 1.074 474 L CA 1.657 56.516 54.840 0.032 0.000 0.749 474 L CB -0.589 41.498 42.059 0.047 0.000 0.907 474 L HN 0.037 nan 8.230 nan 0.000 0.439 475 V N -0.145 119.789 119.914 0.034 0.000 2.453 475 V HA -0.172 3.946 4.120 -0.003 0.000 0.247 475 V C 2.163 178.265 176.094 0.012 0.000 1.048 475 V CA 1.990 64.306 62.300 0.027 0.000 1.049 475 V CB -0.643 31.204 31.823 0.040 0.000 0.672 475 V HN 0.524 nan 8.190 nan 0.000 0.457 476 E N -1.122 119.087 120.200 0.015 0.000 2.460 476 E HA 0.136 4.484 4.350 -0.003 0.000 0.200 476 E C 1.545 178.146 176.600 0.001 0.000 1.011 476 E CA 0.147 56.551 56.400 0.007 0.000 0.912 476 E CB 0.656 30.363 29.700 0.011 0.000 0.953 476 E HN 0.438 nan 8.360 nan 0.000 0.494 477 L N 0.306 121.532 121.223 0.005 0.000 2.919 477 L HA 0.107 4.445 4.340 -0.003 0.000 0.169 477 L C 1.858 178.727 176.870 -0.001 0.000 1.228 477 L CA 0.464 55.305 54.840 0.002 0.000 0.862 477 L CB 0.247 42.310 42.059 0.007 0.000 1.313 477 L HN -0.225 nan 8.230 nan 0.000 0.526 478 E N 0.158 120.363 120.200 0.008 0.000 2.058 478 E HA -0.271 4.077 4.350 -0.003 0.000 0.194 478 E C 2.021 178.603 176.600 -0.029 0.000 0.997 478 E CA 1.668 58.070 56.400 0.002 0.000 0.801 478 E CB -0.299 29.417 29.700 0.028 0.000 0.746 478 E HN 0.595 nan 8.360 nan 0.000 0.450 479 Q N -0.331 119.446 119.800 -0.038 0.000 2.084 479 Q HA -0.100 4.238 4.340 -0.003 0.000 0.202 479 Q C -0.549 175.422 176.000 -0.049 0.000 0.978 479 Q CA 1.439 57.206 55.803 -0.059 0.000 0.844 479 Q CB -0.778 27.924 28.738 -0.060 0.000 0.898 479 Q HN 0.241 nan 8.270 nan 0.000 0.426 480 P HA -0.144 nan 4.420 nan 0.000 0.219 480 P C 1.203 178.482 177.300 -0.034 0.000 1.150 480 P CA 0.800 63.880 63.100 -0.033 0.000 0.814 480 P CB 0.028 31.713 31.700 -0.025 0.000 0.787 481 L N -0.546 120.658 121.223 -0.032 0.000 2.131 481 L HA -0.095 4.243 4.340 -0.003 0.000 0.210 481 L C 2.366 179.213 176.870 -0.037 0.000 1.092 481 L CA 1.833 56.652 54.840 -0.035 0.000 0.759 481 L CB -1.525 40.514 42.059 -0.032 0.000 0.903 481 L HN -0.102 nan 8.230 nan 0.000 0.435 482 S N -1.211 114.464 115.700 -0.042 0.000 2.374 482 S HA -0.224 4.244 4.470 -0.003 0.000 0.227 482 S C 2.095 176.677 174.600 -0.031 0.000 1.037 482 S CA 1.829 60.003 58.200 -0.043 0.000 1.024 482 S CB -0.395 62.761 63.200 -0.072 0.000 0.861 482 S HN 0.685 nan 8.310 nan 0.000 0.456 483 S N 1.098 116.774 115.700 -0.040 0.000 2.383 483 S HA 0.068 4.536 4.470 -0.003 0.000 0.227 483 S C 1.746 176.338 174.600 -0.013 0.000 1.026 483 S CA 1.287 59.465 58.200 -0.037 0.000 0.981 483 S CB -0.385 62.787 63.200 -0.048 0.000 0.818 483 S HN 0.546 nan 8.310 nan 0.000 0.472 484 I N 1.308 121.869 120.570 -0.013 0.000 2.252 484 I HA -0.150 4.018 4.170 -0.003 0.000 0.245 484 I C 1.984 178.115 176.117 0.022 0.000 1.102 484 I CA 1.037 62.335 61.300 -0.003 0.000 1.385 484 I CB -0.393 37.594 38.000 -0.022 0.000 1.064 484 I HN 0.231 nan 8.210 nan 0.000 0.414 485 L N 0.613 121.848 121.223 0.020 0.000 2.083 485 L HA -0.178 4.161 4.340 -0.003 0.000 0.209 485 L C 2.888 179.879 176.870 0.202 0.000 1.083 485 L CA 1.207 56.099 54.840 0.087 0.000 0.752 485 L CB -0.731 41.374 42.059 0.077 0.000 0.899 485 L HN 0.229 nan 8.230 nan 0.000 0.433 486 A N 0.200 123.101 122.820 0.134 0.000 1.908 486 A HA -0.231 4.087 4.320 -0.003 0.000 0.218 486 A C 2.174 179.872 177.584 0.191 0.000 1.181 486 A CA 1.795 53.922 52.037 0.150 0.000 0.627 486 A CB -0.427 18.592 19.000 0.031 0.000 0.818 486 A HN 0.485 nan 8.150 nan 0.000 0.445 487 E N -0.643 119.632 120.200 0.125 0.000 2.072 487 E HA -0.169 4.180 4.350 -0.003 0.000 0.191 487 E C 2.114 178.811 176.600 0.161 0.000 0.985 487 E CA 1.384 57.861 56.400 0.129 0.000 0.801 487 E CB -0.306 29.425 29.700 0.052 0.000 0.750 487 E HN 0.662 nan 8.360 nan 0.000 0.452 488 M N 0.709 120.408 119.600 0.166 0.000 2.086 488 M HA -0.191 4.287 4.480 -0.003 0.000 0.261 488 M C 2.109 178.569 176.300 0.266 0.000 1.067 488 M CA 1.591 57.007 55.300 0.192 0.000 1.116 488 M CB -0.239 32.498 32.600 0.228 0.000 1.348 488 M HN 0.070 nan 8.290 nan 0.000 0.407 489 E N -0.169 120.264 120.200 0.387 0.000 2.051 489 E HA -0.203 4.145 4.350 -0.003 0.000 0.192 489 E C 1.810 178.727 176.600 0.529 0.000 0.991 489 E CA 1.287 57.969 56.400 0.470 0.000 0.799 489 E CB -0.274 29.804 29.700 0.630 0.000 0.748 489 E HN 0.390 nan 8.360 nan 0.000 0.449 490 F N 1.609 121.757 119.950 0.330 0.000 2.134 490 F HA -0.144 4.382 4.527 -0.003 0.000 0.299 490 F C 2.158 177.986 175.800 0.046 0.000 1.097 490 F CA 1.324 59.404 58.000 0.133 0.000 1.264 490 F CB -0.371 38.584 39.000 -0.076 0.000 1.001 490 F HN -0.062 nan 8.300 nan 0.000 0.479 491 A N 0.258 123.018 122.820 -0.101 0.000 1.898 491 A HA 0.288 4.606 4.320 -0.003 0.000 0.216 491 A C 1.729 179.175 177.584 -0.231 0.000 1.181 491 A CA 1.299 53.175 52.037 -0.267 0.000 0.620 491 A CB -1.544 17.309 19.000 -0.244 0.000 0.819 491 A HN 1.021 nan 8.150 nan 0.000 0.442 492 G N -2.440 106.256 108.800 -0.174 0.000 2.877 492 G HA2 0.005 3.963 3.960 -0.003 0.000 0.279 492 G HA3 0.005 3.963 3.960 -0.003 0.000 0.279 492 G C -0.455 174.308 174.900 -0.228 0.000 1.431 492 G CA -0.298 44.555 45.100 -0.412 0.000 0.883 492 G HN 1.185 nan 8.290 nan 0.000 0.547 493 V N 0.432 120.219 119.914 -0.211 0.000 2.540 493 V HA 0.603 4.721 4.120 -0.003 0.000 0.302 493 V C 0.401 176.448 176.094 -0.079 0.000 1.035 493 V CA -0.690 61.578 62.300 -0.053 0.000 0.873 493 V CB 1.736 33.612 31.823 0.090 0.000 0.992 493 V HN 1.020 nan 8.190 nan 0.000 0.428 494 K N 3.364 123.732 120.400 -0.053 0.000 2.350 494 K HA 0.490 4.808 4.320 -0.003 0.000 0.279 494 K C -0.945 175.593 176.600 -0.104 0.000 1.027 494 K CA 0.106 56.345 56.287 -0.080 0.000 0.969 494 K CB 1.060 33.524 32.500 -0.060 0.000 0.954 494 K HN 0.461 nan 8.250 nan 0.000 0.474 495 V N 3.939 123.756 119.914 -0.161 0.000 2.540 495 V HA 0.168 4.286 4.120 -0.003 0.000 0.302 495 V C -0.709 175.287 176.094 -0.164 0.000 1.035 495 V CA -0.940 61.203 62.300 -0.262 0.000 0.873 495 V CB 1.700 33.318 31.823 -0.343 0.000 0.992 495 V HN 0.828 nan 8.190 nan 0.000 0.428 496 D N 3.342 123.654 120.400 -0.147 0.000 2.470 496 D HA 0.067 4.705 4.640 -0.003 0.000 0.226 496 D C 1.530 177.775 176.300 -0.092 0.000 1.196 496 D CA 0.306 54.254 54.000 -0.086 0.000 0.979 496 D CB 1.194 41.965 40.800 -0.050 0.000 1.059 496 D HN 0.765 nan 8.370 nan 0.000 0.515 497 T N 0.971 115.475 114.554 -0.085 0.000 2.759 497 T HA -0.194 4.154 4.350 -0.003 0.000 0.269 497 T C 1.727 176.397 174.700 -0.051 0.000 1.042 497 T CA 0.914 62.971 62.100 -0.071 0.000 1.140 497 T CB 0.010 68.843 68.868 -0.058 0.000 0.864 497 T HN 0.279 nan 8.240 nan 0.000 0.455 498 K N 0.735 121.110 120.400 -0.042 0.000 2.057 498 K HA -0.058 4.261 4.320 -0.003 0.000 0.207 498 K C 2.675 179.256 176.600 -0.032 0.000 1.049 498 K CA 1.386 57.654 56.287 -0.032 0.000 0.931 498 K CB -0.211 32.274 32.500 -0.025 0.000 0.714 498 K HN 0.324 nan 8.250 nan 0.000 0.440 499 R N 1.238 121.716 120.500 -0.037 0.000 2.073 499 R HA -0.082 4.256 4.340 -0.003 0.000 0.234 499 R C 2.237 178.515 176.300 -0.037 0.000 1.134 499 R CA 1.068 57.146 56.100 -0.036 0.000 0.952 499 R CB -0.238 30.039 30.300 -0.037 0.000 0.850 499 R HN 0.106 nan 8.270 nan 0.000 0.433 500 L N 0.487 121.684 121.223 -0.043 0.000 2.012 500 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 500 L C 2.317 179.173 176.870 -0.024 0.000 1.073 500 L CA 1.783 56.604 54.840 -0.032 0.000 0.748 500 L CB -0.443 41.590 42.059 -0.043 0.000 0.891 500 L HN 0.352 nan 8.230 nan 0.000 0.431 501 E N -0.529 119.655 120.200 -0.027 0.000 2.110 501 E HA -0.263 4.085 4.350 -0.003 0.000 0.193 501 E C 2.221 178.809 176.600 -0.020 0.000 0.988 501 E CA 1.083 57.470 56.400 -0.022 0.000 0.804 501 E CB -0.042 29.645 29.700 -0.022 0.000 0.745 501 E HN 0.550 nan 8.360 nan 0.000 0.458 502 Q N 0.195 119.982 119.800 -0.022 0.000 1.993 502 Q HA -0.168 4.170 4.340 -0.003 0.000 0.202 502 Q C 2.278 178.265 176.000 -0.022 0.000 0.984 502 Q CA 1.593 57.383 55.803 -0.022 0.000 0.837 502 Q CB -0.162 28.561 28.738 -0.025 0.000 0.902 502 Q HN 0.323 nan 8.270 nan 0.000 0.423 503 M N 0.008 119.594 119.600 -0.025 0.000 2.106 503 M HA -0.159 4.319 4.480 -0.003 0.000 0.259 503 M C 2.256 178.545 176.300 -0.018 0.000 1.068 503 M CA 1.629 56.915 55.300 -0.024 0.000 1.100 503 M CB -0.664 31.922 32.600 -0.023 0.000 1.351 503 M HN 0.391 nan 8.290 nan 0.000 0.404 504 G N 0.081 108.872 108.800 -0.015 0.000 2.432 504 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.219 504 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.219 504 G C 1.578 176.468 174.900 -0.017 0.000 1.135 504 G CA 1.088 46.179 45.100 -0.014 0.000 0.767 504 G HN 0.284 nan 8.290 nan 0.000 0.550 505 K N 0.636 121.026 120.400 -0.016 0.000 2.002 505 K HA -0.032 4.287 4.320 -0.003 0.000 0.209 505 K C 2.511 179.102 176.600 -0.015 0.000 1.048 505 K CA 1.542 57.820 56.287 -0.014 0.000 0.930 505 K CB -0.227 32.265 32.500 -0.013 0.000 0.714 505 K HN 0.431 nan 8.250 nan 0.000 0.438 506 E N 0.040 120.230 120.200 -0.017 0.000 2.077 506 E HA -0.180 4.168 4.350 -0.003 0.000 0.193 506 E C 1.875 178.462 176.600 -0.022 0.000 0.989 506 E CA 0.802 57.192 56.400 -0.016 0.000 0.800 506 E CB -0.078 29.612 29.700 -0.017 0.000 0.746 506 E HN 0.134 nan 8.360 nan 0.000 0.452 507 L N 0.715 121.922 121.223 -0.028 0.000 2.017 507 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 507 L C 2.518 179.359 176.870 -0.047 0.000 1.073 507 L CA 1.722 56.536 54.840 -0.043 0.000 0.745 507 L CB -1.359 40.675 42.059 -0.042 0.000 0.894 507 L HN 0.126 nan 8.230 nan 0.000 0.432 508 A N -0.704 122.096 122.820 -0.033 0.000 1.940 508 A HA -0.233 4.085 4.320 -0.003 0.000 0.219 508 A C 2.306 179.880 177.584 -0.017 0.000 1.176 508 A CA 1.780 53.802 52.037 -0.024 0.000 0.631 508 A CB -0.425 18.566 19.000 -0.015 0.000 0.814 508 A HN 0.472 nan 8.150 nan 0.000 0.446 509 E N 0.170 120.361 120.200 -0.015 0.000 2.028 509 E HA -0.197 4.152 4.350 -0.003 0.000 0.190 509 E C 2.093 178.686 176.600 -0.013 0.000 0.984 509 E CA 1.526 57.921 56.400 -0.008 0.000 0.800 509 E CB -0.357 29.340 29.700 -0.005 0.000 0.758 509 E HN 0.775 nan 8.360 nan 0.000 0.448 510 Q N 0.154 119.939 119.800 -0.025 0.000 2.084 510 Q HA -0.150 4.188 4.340 -0.003 0.000 0.202 510 Q C 2.337 178.294 176.000 -0.072 0.000 0.978 510 Q CA 1.162 56.940 55.803 -0.041 0.000 0.844 510 Q CB -0.143 28.563 28.738 -0.053 0.000 0.898 510 Q HN 0.165 nan 8.270 nan 0.000 0.426 511 L N 0.456 121.634 121.223 -0.075 0.000 2.093 511 L HA -0.050 4.288 4.340 -0.003 0.000 0.208 511 L C 2.121 179.003 176.870 0.020 0.000 1.085 511 L CA 1.939 56.745 54.840 -0.056 0.000 0.755 511 L CB -0.872 41.137 42.059 -0.083 0.000 0.904 511 L HN 0.210 nan 8.230 nan 0.000 0.435 512 G N -2.390 106.416 108.800 0.009 0.000 2.408 512 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.217 512 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.217 512 G C 1.458 176.364 174.900 0.009 0.000 1.150 512 G CA 1.085 46.198 45.100 0.022 0.000 0.776 512 G HN 0.394 nan 8.290 nan 0.000 0.542 513 T N 0.934 115.488 114.554 0.001 0.000 2.701 513 T HA -0.100 4.248 4.350 -0.003 0.000 0.263 513 T C 2.584 177.275 174.700 -0.014 0.000 1.040 513 T CA 1.299 63.400 62.100 0.002 0.000 1.147 513 T CB -0.318 68.557 68.868 0.011 0.000 0.865 513 T HN 0.048 nan 8.240 nan 0.000 0.426 514 V N 1.559 121.462 119.914 -0.019 0.000 2.490 514 V HA -0.170 3.948 4.120 -0.003 0.000 0.250 514 V C 2.488 178.505 176.094 -0.127 0.000 1.061 514 V CA 1.731 64.016 62.300 -0.025 0.000 1.064 514 V CB -0.627 31.187 31.823 -0.016 0.000 0.670 514 V HN 0.545 nan 8.190 nan 0.000 0.461 515 E N -0.217 119.894 120.200 -0.147 0.000 2.031 515 E HA -0.260 4.088 4.350 -0.003 0.000 0.193 515 E C 2.367 178.625 176.600 -0.570 0.000 0.994 515 E CA 1.394 57.543 56.400 -0.418 0.000 0.800 515 E CB -0.024 29.564 29.700 -0.187 0.000 0.752 515 E HN 0.544 nan 8.360 nan 0.000 0.447 516 Q N 0.241 119.928 119.800 -0.189 0.000 2.084 516 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 516 Q C 2.247 178.218 176.000 -0.049 0.000 0.978 516 Q CA 1.212 57.007 55.803 -0.014 0.000 0.844 516 Q CB -0.479 28.296 28.738 0.061 0.000 0.898 516 Q HN 0.090 nan 8.270 nan 0.000 0.426 517 R N 1.131 121.590 120.500 -0.068 0.000 2.105 517 R HA -0.070 4.268 4.340 -0.003 0.000 0.239 517 R C 2.081 178.350 176.300 -0.052 0.000 1.135 517 R CA 1.202 57.284 56.100 -0.030 0.000 0.967 517 R CB -0.633 29.660 30.300 -0.011 0.000 0.861 517 R HN 0.300 nan 8.270 nan 0.000 0.442 518 I N -0.595 119.863 120.570 -0.187 0.000 2.252 518 I HA -0.266 3.902 4.170 -0.003 0.000 0.245 518 I C 1.601 177.693 176.117 -0.041 0.000 1.102 518 I CA 1.161 62.350 61.300 -0.185 0.000 1.385 518 I CB -0.380 37.371 38.000 -0.415 0.000 1.064 518 I HN 0.132 nan 8.210 nan 0.000 0.414 519 Y N 0.870 121.195 120.300 0.043 0.000 2.224 519 Y HA -0.239 4.309 4.550 -0.003 0.000 0.289 519 Y C 2.566 178.512 175.900 0.076 0.000 1.146 519 Y CA 1.117 59.278 58.100 0.101 0.000 1.182 519 Y CB -0.925 37.561 38.460 0.045 0.000 0.983 519 Y HN 0.250 nan 8.280 nan 0.000 0.524 520 E N 0.409 120.720 120.200 0.185 0.000 2.085 520 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 520 E C 1.853 178.518 176.600 0.108 0.000 0.994 520 E CA 1.296 57.769 56.400 0.121 0.000 0.801 520 E CB -0.304 29.445 29.700 0.082 0.000 0.743 520 E HN 0.461 nan 8.360 nan 0.000 0.453 521 L N -0.238 121.051 121.223 0.110 0.000 2.313 521 L HA 0.028 4.366 4.340 -0.003 0.000 0.214 521 L C 2.285 179.221 176.870 0.109 0.000 1.119 521 L CA 0.611 55.536 54.840 0.142 0.000 0.809 521 L CB -0.043 42.122 42.059 0.176 0.000 0.933 521 L HN 0.170 nan 8.230 nan 0.000 0.449 522 A N -0.571 122.303 122.820 0.090 0.000 2.147 522 A HA 0.305 4.624 4.320 -0.003 0.000 0.211 522 A C 1.734 179.327 177.584 0.016 0.000 1.160 522 A CA 0.693 52.734 52.037 0.008 0.000 0.781 522 A CB -0.176 18.855 19.000 0.051 0.000 0.842 522 A HN 0.433 nan 8.150 nan 0.000 0.475 523 G N -0.614 108.230 108.800 0.072 0.000 2.176 523 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.252 523 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.252 523 G C -0.077 174.852 174.900 0.048 0.000 1.024 523 G CA 0.985 46.116 45.100 0.052 0.000 0.755 523 G HN 1.680 nan 8.290 nan 0.000 0.507 524 Q N -2.347 117.511 119.800 0.098 0.000 3.083 524 Q HA 0.435 4.773 4.340 -0.003 0.000 0.310 524 Q C -1.603 174.491 176.000 0.156 0.000 0.880 524 Q CA -0.983 54.864 55.803 0.073 0.000 0.809 524 Q CB 0.368 29.120 28.738 0.023 0.000 1.596 524 Q HN 0.288 nan 8.270 nan 0.000 0.487 525 E N 0.560 120.745 120.200 -0.025 0.000 2.214 525 E HA 0.739 5.087 4.350 -0.003 0.000 0.274 525 E C -0.964 175.705 176.600 0.116 0.000 0.977 525 E CA -0.522 55.685 56.400 -0.322 0.000 0.827 525 E CB 1.349 30.609 29.700 -0.734 0.000 1.130 525 E HN 0.435 nan 8.360 nan 0.000 0.394 526 F N -1.164 118.732 119.950 -0.090 0.000 2.817 526 F HA 0.288 4.813 4.527 -0.003 0.000 0.317 526 F C -1.290 174.586 175.800 0.127 0.000 1.168 526 F CA -1.399 56.620 58.000 0.032 0.000 0.911 526 F CB 0.889 39.922 39.000 0.054 0.000 1.337 526 F HN 0.291 nan 8.300 nan 0.000 0.464 527 N N 1.633 120.362 118.700 0.049 0.000 2.482 527 N HA 0.314 5.052 4.740 -0.003 0.000 0.242 527 N C 0.741 176.166 175.510 -0.142 0.000 1.100 527 N CA -0.322 52.694 53.050 -0.057 0.000 0.946 527 N CB 0.443 38.958 38.487 0.046 0.000 1.227 527 N HN 0.695 nan 8.380 nan 0.000 0.508 528 I N 2.543 122.843 120.570 -0.450 0.000 2.423 528 I HA -0.267 3.901 4.170 -0.003 0.000 0.254 528 I C 1.114 177.231 176.117 -0.001 0.000 1.151 528 I CA 0.954 62.019 61.300 -0.392 0.000 1.421 528 I CB -0.240 37.294 38.000 -0.778 0.000 1.079 528 I HN 0.563 nan 8.210 nan 0.000 0.431 529 N N 0.188 118.932 118.700 0.074 0.000 2.571 529 N HA -0.066 4.672 4.740 -0.003 0.000 0.189 529 N C 0.643 176.216 175.510 0.105 0.000 1.154 529 N CA 0.261 53.389 53.050 0.129 0.000 0.907 529 N CB 0.038 38.595 38.487 0.117 0.000 0.977 529 N HN 0.079 nan 8.380 nan 0.000 0.449 530 S N 0.714 116.480 115.700 0.110 0.000 2.415 530 S HA 0.299 4.767 4.470 -0.003 0.000 0.313 530 S C -1.883 172.806 174.600 0.148 0.000 1.067 530 S CA -1.782 56.489 58.200 0.119 0.000 1.099 530 S CB 0.803 64.077 63.200 0.124 0.000 0.991 530 S HN -0.068 nan 8.310 nan 0.000 0.491 531 P HA -0.090 nan 4.420 nan 0.000 0.223 531 P C 1.090 178.491 177.300 0.168 0.000 1.144 531 P CA 0.788 63.979 63.100 0.152 0.000 0.783 531 P CB 0.218 31.991 31.700 0.122 0.000 0.771 532 K N -0.104 120.377 120.400 0.136 0.000 2.029 532 K HA -0.095 4.223 4.320 -0.003 0.000 0.205 532 K C 2.078 178.769 176.600 0.152 0.000 1.042 532 K CA 1.080 57.438 56.287 0.119 0.000 0.949 532 K CB -0.227 32.318 32.500 0.075 0.000 0.740 532 K HN 0.020 nan 8.250 nan 0.000 0.442 533 Q N 0.598 120.497 119.800 0.164 0.000 2.084 533 Q HA -0.177 4.161 4.340 -0.003 0.000 0.202 533 Q C 2.173 178.286 176.000 0.188 0.000 0.978 533 Q CA 1.308 57.223 55.803 0.187 0.000 0.844 533 Q CB -0.131 28.770 28.738 0.271 0.000 0.898 533 Q HN 0.240 nan 8.270 nan 0.000 0.426 534 L N 0.543 121.930 121.223 0.273 0.000 1.994 534 L HA -0.081 4.257 4.340 -0.003 0.000 0.208 534 L C 2.159 179.088 176.870 0.099 0.000 1.071 534 L CA 2.369 57.358 54.840 0.249 0.000 0.745 534 L CB -1.118 41.101 42.059 0.267 0.000 0.892 534 L HN 0.188 nan 8.230 nan 0.000 0.431 535 G N -1.220 107.731 108.800 0.252 0.000 2.450 535 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.220 535 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.220 535 G C 1.479 176.614 174.900 0.391 0.000 1.130 535 G CA 1.158 46.553 45.100 0.492 0.000 0.760 535 G HN 0.380 nan 8.290 nan 0.000 0.557 536 V N 1.212 121.279 119.914 0.255 0.000 2.379 536 V HA -0.071 4.047 4.120 -0.003 0.000 0.245 536 V C 2.739 178.788 176.094 -0.074 0.000 1.044 536 V CA 0.859 63.253 62.300 0.156 0.000 1.036 536 V CB -0.263 31.615 31.823 0.092 0.000 0.664 536 V HN 0.252 nan 8.190 nan 0.000 0.453 537 I N -0.202 120.229 120.570 -0.232 0.000 2.202 537 I HA -0.186 3.982 4.170 -0.003 0.000 0.242 537 I C 2.323 178.202 176.117 -0.396 0.000 1.091 537 I CA 1.807 62.859 61.300 -0.414 0.000 1.368 537 I CB -0.885 36.626 38.000 -0.815 0.000 1.058 537 I HN 0.272 nan 8.210 nan 0.000 0.410 538 L N -0.585 120.358 121.223 -0.466 0.000 2.007 538 L HA -0.158 4.180 4.340 -0.003 0.000 0.205 538 L C 2.279 178.701 176.870 -0.746 0.000 1.073 538 L CA 1.411 55.829 54.840 -0.702 0.000 0.744 538 L CB -0.689 40.734 42.059 -1.060 0.000 0.898 538 L HN 0.075 nan 8.230 nan 0.000 0.435 539 F N -0.628 119.111 119.950 -0.352 0.000 2.797 539 F HA 0.049 4.574 4.527 -0.003 0.000 0.302 539 F C 2.009 177.610 175.800 -0.332 0.000 1.130 539 F CA 0.341 58.053 58.000 -0.479 0.000 1.387 539 F CB -0.162 38.214 39.000 -1.041 0.000 1.107 539 F HN 0.100 nan 8.300 nan 0.000 0.577 540 E N -0.898 119.241 120.200 -0.102 0.000 2.564 540 E HA 0.016 4.364 4.350 -0.003 0.000 0.203 540 E C 1.963 178.522 176.600 -0.068 0.000 0.867 540 E CA -0.151 56.229 56.400 -0.033 0.000 1.250 540 E CB 0.219 29.947 29.700 0.046 0.000 1.215 540 E HN -0.108 nan 8.360 nan 0.000 0.566 541 K N 1.232 121.562 120.400 -0.117 0.000 2.031 541 K HA 0.036 4.354 4.320 -0.003 0.000 0.205 541 K C 1.809 178.332 176.600 -0.129 0.000 1.049 541 K CA 0.941 57.153 56.287 -0.124 0.000 0.939 541 K CB 0.092 32.487 32.500 -0.175 0.000 0.717 541 K HN 0.123 nan 8.250 nan 0.000 0.438 542 L N 0.898 122.007 121.223 -0.188 0.000 2.607 542 L HA 0.069 4.408 4.340 -0.003 0.000 0.228 542 L C 0.200 176.999 176.870 -0.118 0.000 1.123 542 L CA 0.073 54.808 54.840 -0.175 0.000 0.890 542 L CB 0.100 41.959 42.059 -0.333 0.000 1.103 542 L HN 0.168 nan 8.230 nan 0.000 0.468 543 Q N -0.211 119.519 119.800 -0.117 0.000 2.481 543 Q HA -0.192 4.146 4.340 -0.003 0.000 0.258 543 Q C 0.064 176.008 176.000 -0.094 0.000 0.961 543 Q CA 0.827 56.584 55.803 -0.077 0.000 1.121 543 Q CB -2.199 26.516 28.738 -0.038 0.000 1.503 543 Q HN 0.481 nan 8.270 nan 0.000 0.544 544 L N 2.366 123.495 121.223 -0.157 0.000 2.483 544 L HA 0.138 4.476 4.340 -0.003 0.000 0.276 544 L C -1.176 175.661 176.870 -0.055 0.000 1.213 544 L CA -1.153 53.577 54.840 -0.183 0.000 0.843 544 L CB -0.321 41.556 42.059 -0.302 0.000 1.107 544 L HN -0.096 nan 8.230 nan 0.000 0.487 545 P HA 0.043 nan 4.420 nan 0.000 0.271 545 P C -0.741 176.561 177.300 0.004 0.000 1.218 545 P CA -0.238 62.789 63.100 -0.121 0.000 0.780 545 P CB 1.084 32.619 31.700 -0.275 0.000 0.901 546 V N 5.012 124.856 119.914 -0.117 0.000 2.320 546 V HA 0.092 4.210 4.120 -0.003 0.000 0.265 546 V C 1.577 177.571 176.094 -0.167 0.000 1.048 546 V CA -0.000 62.112 62.300 -0.314 0.000 0.865 546 V CB 0.269 31.863 31.823 -0.382 0.000 1.043 546 V HN 0.470 nan 8.190 nan 0.000 0.474 547 L N 3.101 124.256 121.223 -0.114 0.000 2.477 547 L HA 0.346 4.684 4.340 -0.003 0.000 0.220 547 L C 0.928 177.770 176.870 -0.047 0.000 1.106 547 L CA 0.606 55.417 54.840 -0.048 0.000 0.851 547 L CB 0.057 42.118 42.059 0.004 0.000 0.994 547 L HN 0.510 nan 8.230 nan 0.000 0.462 548 K N 0.643 120.992 120.400 -0.085 0.000 2.542 548 K HA 0.368 4.686 4.320 -0.003 0.000 0.259 548 K C -1.463 175.088 176.600 -0.081 0.000 0.932 548 K CA -0.664 55.591 56.287 -0.053 0.000 0.820 548 K CB 2.719 35.212 32.500 -0.012 0.000 1.345 548 K HN -0.248 nan 8.250 nan 0.000 0.432 549 K N 1.250 121.625 120.400 -0.042 0.000 2.267 549 K HA 0.316 4.634 4.320 -0.003 0.000 0.246 549 K C 0.665 177.259 176.600 -0.009 0.000 0.954 549 K CA -0.382 55.885 56.287 -0.032 0.000 0.824 549 K CB 1.552 34.034 32.500 -0.030 0.000 1.167 549 K HN 0.784 nan 8.250 nan 0.000 0.431 550 T N 0.380 114.931 114.554 -0.005 0.000 2.764 550 T HA 0.044 4.392 4.350 -0.003 0.000 0.243 550 T C 1.303 176.003 174.700 -0.001 0.000 1.065 550 T CA 1.066 63.170 62.100 0.006 0.000 1.219 550 T CB -0.073 68.803 68.868 0.015 0.000 0.918 550 T HN 0.766 nan 8.240 nan 0.000 0.409 551 K N -1.694 118.698 120.400 -0.013 0.000 1.992 551 K HA 0.026 4.344 4.320 -0.003 0.000 0.130 551 K C 1.544 178.127 176.600 -0.027 0.000 2.094 551 K CA 0.758 57.037 56.287 -0.013 0.000 1.087 551 K CB -0.231 32.269 32.500 -0.001 0.000 2.189 551 K HN 0.324 nan 8.250 nan 0.000 0.437 552 T N -0.493 114.040 114.554 -0.035 0.000 2.975 552 T HA 0.452 4.800 4.350 -0.003 0.000 0.257 552 T C 0.418 175.058 174.700 -0.100 0.000 1.003 552 T CA 0.914 62.983 62.100 -0.050 0.000 0.932 552 T CB 0.806 69.657 68.868 -0.030 0.000 1.087 552 T HN 0.474 nan 8.240 nan 0.000 0.512 553 G N -0.315 108.414 108.800 -0.118 0.000 2.498 553 G HA2 0.320 4.278 3.960 -0.003 0.000 0.181 553 G HA3 0.320 4.278 3.960 -0.003 0.000 0.181 553 G C -1.672 173.123 174.900 -0.174 0.000 1.169 553 G CA -0.897 44.053 45.100 -0.251 0.000 0.992 553 G HN 0.272 nan 8.290 nan 0.000 0.490 554 Y N 0.875 121.145 120.300 -0.050 0.000 2.411 554 Y HA 0.466 5.014 4.550 -0.003 0.000 0.333 554 Y C 1.167 177.043 175.900 -0.039 0.000 1.186 554 Y CA 0.230 58.245 58.100 -0.143 0.000 1.381 554 Y CB 1.385 39.790 38.460 -0.090 0.000 1.273 554 Y HN 0.342 nan 8.280 nan 0.000 0.546 555 S N 1.516 117.262 115.700 0.077 0.000 2.452 555 S HA 0.163 4.631 4.470 -0.003 0.000 0.284 555 S C 0.511 175.232 174.600 0.202 0.000 1.171 555 S CA -0.466 57.795 58.200 0.102 0.000 1.064 555 S CB 0.161 63.386 63.200 0.042 0.000 0.967 555 S HN 0.807 nan 8.310 nan 0.000 0.484 556 T N 1.010 115.690 114.554 0.210 0.000 3.266 556 T HA 0.290 4.638 4.350 -0.003 0.000 0.278 556 T C 0.454 175.243 174.700 0.149 0.000 1.010 556 T CA -0.263 61.973 62.100 0.227 0.000 0.909 556 T CB -0.595 68.410 68.868 0.228 0.000 1.122 556 T HN 0.634 nan 8.240 nan 0.000 0.536 557 S N 0.649 116.420 115.700 0.118 0.000 2.568 557 S HA 0.544 5.012 4.470 -0.003 0.000 0.282 557 S C 1.894 176.544 174.600 0.083 0.000 1.338 557 S CA -0.247 58.004 58.200 0.086 0.000 1.045 557 S CB 0.958 64.196 63.200 0.062 0.000 0.873 557 S HN 0.545 nan 8.310 nan 0.000 0.516 558 A N 2.199 125.060 122.820 0.069 0.000 1.958 558 A HA -0.237 4.081 4.320 -0.003 0.000 0.221 558 A C 1.798 179.416 177.584 0.056 0.000 1.178 558 A CA 2.261 54.336 52.037 0.063 0.000 0.642 558 A CB -1.531 17.499 19.000 0.051 0.000 0.816 558 A HN 1.088 nan 8.150 nan 0.000 0.453 559 D N -0.975 119.452 120.400 0.045 0.000 2.178 559 D HA -0.112 4.526 4.640 -0.003 0.000 0.201 559 D C 1.562 177.893 176.300 0.052 0.000 0.980 559 D CA 1.348 55.369 54.000 0.036 0.000 0.842 559 D CB -0.427 40.383 40.800 0.017 0.000 0.948 559 D HN 0.208 nan 8.370 nan 0.000 0.472 560 V N -0.071 119.884 119.914 0.069 0.000 2.488 560 V HA -0.035 4.083 4.120 -0.003 0.000 0.246 560 V C 2.299 178.461 176.094 0.113 0.000 1.046 560 V CA 0.914 63.269 62.300 0.090 0.000 1.053 560 V CB -0.360 31.527 31.823 0.107 0.000 0.679 560 V HN 0.326 nan 8.190 nan 0.000 0.458 561 L N -0.142 121.147 121.223 0.110 0.000 2.042 561 L HA -0.218 4.120 4.340 -0.003 0.000 0.210 561 L C 2.569 179.493 176.870 0.092 0.000 1.076 561 L CA 2.189 57.090 54.840 0.102 0.000 0.749 561 L CB -0.720 41.392 42.059 0.088 0.000 0.893 561 L HN 0.406 nan 8.230 nan 0.000 0.432 562 E N 0.187 120.433 120.200 0.076 0.000 2.160 562 E HA -0.247 4.101 4.350 -0.003 0.000 0.195 562 E C 2.114 178.760 176.600 0.077 0.000 0.991 562 E CA 1.209 57.647 56.400 0.064 0.000 0.810 562 E CB 0.019 29.747 29.700 0.046 0.000 0.742 562 E HN 0.456 nan 8.360 nan 0.000 0.466 563 K N 0.118 120.576 120.400 0.095 0.000 2.228 563 K HA -0.006 4.312 4.320 -0.003 0.000 0.202 563 K C 1.936 178.659 176.600 0.205 0.000 1.051 563 K CA 0.576 56.937 56.287 0.123 0.000 0.960 563 K CB 0.156 32.724 32.500 0.113 0.000 0.743 563 K HN 0.132 nan 8.250 nan 0.000 0.458 564 L N 0.261 121.605 121.223 0.201 0.000 2.418 564 L HA 0.048 4.386 4.340 -0.003 0.000 0.218 564 L C 2.424 179.461 176.870 0.278 0.000 1.125 564 L CA 0.154 55.165 54.840 0.285 0.000 0.835 564 L CB -0.504 41.638 42.059 0.138 0.000 0.953 564 L HN 0.112 nan 8.230 nan 0.000 0.454 565 A N 1.842 124.756 122.820 0.156 0.000 1.909 565 A HA -0.201 4.117 4.320 -0.003 0.000 0.221 565 A C -0.036 177.591 177.584 0.073 0.000 1.223 565 A CA 2.275 54.372 52.037 0.100 0.000 0.658 565 A CB -2.047 16.988 19.000 0.059 0.000 0.831 565 A HN 0.332 nan 8.150 nan 0.000 0.462 566 P HA -0.103 nan 4.420 nan 0.000 0.236 566 P C 0.415 177.586 177.300 -0.215 0.000 1.172 566 P CA 0.995 64.019 63.100 -0.127 0.000 0.759 566 P CB -0.217 31.356 31.700 -0.212 0.000 0.843 567 Y N -1.756 118.562 120.300 0.030 0.000 2.479 567 Y HA 0.170 4.718 4.550 -0.003 0.000 0.283 567 Y C 1.640 177.582 175.900 0.069 0.000 1.109 567 Y CA 0.540 58.664 58.100 0.040 0.000 1.239 567 Y CB 0.178 38.667 38.460 0.048 0.000 1.108 567 Y HN 0.027 nan 8.280 nan 0.000 0.548 568 H N -0.408 118.733 119.070 0.118 0.000 3.038 568 H HA 0.141 4.695 4.556 -0.003 0.000 0.362 568 H C 0.068 175.411 175.328 0.025 0.000 1.167 568 H CA -0.439 55.639 56.048 0.050 0.000 1.197 568 H CB 1.994 31.771 29.762 0.025 0.000 1.840 568 H HN 0.198 nan 8.280 nan 0.000 0.540 569 E N 3.650 123.859 120.200 0.015 0.000 2.333 569 E HA -0.092 4.256 4.350 -0.003 0.000 0.198 569 E C 1.674 178.384 176.600 0.182 0.000 1.007 569 E CA 0.577 57.019 56.400 0.070 0.000 0.845 569 E CB 0.273 29.957 29.700 -0.026 0.000 0.766 569 E HN 0.617 nan 8.360 nan 0.000 0.507 570 I N -0.033 120.769 120.570 0.387 0.000 2.394 570 I HA -0.224 3.944 4.170 -0.003 0.000 0.251 570 I C 1.828 177.996 176.117 0.084 0.000 1.136 570 I CA 0.549 61.951 61.300 0.169 0.000 1.425 570 I CB 0.163 38.170 38.000 0.012 0.000 1.079 570 I HN 0.029 nan 8.210 nan 0.000 0.425 571 V N 2.235 122.204 119.914 0.092 0.000 2.332 571 V HA -0.307 3.811 4.120 -0.003 0.000 0.248 571 V C 2.427 178.564 176.094 0.072 0.000 1.055 571 V CA 2.388 64.725 62.300 0.062 0.000 1.038 571 V CB -1.089 30.778 31.823 0.074 0.000 0.651 571 V HN 0.625 nan 8.190 nan 0.000 0.450 572 E N 0.481 120.725 120.200 0.073 0.000 2.077 572 E HA -0.239 4.109 4.350 -0.003 0.000 0.193 572 E C 1.890 178.548 176.600 0.096 0.000 0.989 572 E CA 1.618 58.057 56.400 0.065 0.000 0.800 572 E CB -0.513 29.209 29.700 0.038 0.000 0.746 572 E HN 0.607 nan 8.360 nan 0.000 0.452 573 N N 0.937 119.695 118.700 0.097 0.000 2.166 573 N HA -0.085 4.653 4.740 -0.003 0.000 0.186 573 N C 2.016 177.602 175.510 0.127 0.000 1.019 573 N CA 1.226 54.347 53.050 0.118 0.000 0.856 573 N CB -0.081 38.444 38.487 0.063 0.000 0.993 573 N HN 0.312 nan 8.380 nan 0.000 0.426 574 I N 1.018 121.643 120.570 0.092 0.000 2.439 574 I HA -0.187 3.981 4.170 -0.003 0.000 0.251 574 I C 2.116 178.333 176.117 0.167 0.000 1.139 574 I CA 0.650 62.013 61.300 0.105 0.000 1.438 574 I CB -0.093 37.948 38.000 0.068 0.000 1.085 574 I HN 0.038 nan 8.210 nan 0.000 0.427 575 L N -0.309 120.998 121.223 0.141 0.000 2.056 575 L HA -0.240 4.098 4.340 -0.003 0.000 0.207 575 L C 2.674 179.649 176.870 0.176 0.000 1.078 575 L CA 1.443 56.362 54.840 0.132 0.000 0.749 575 L CB -0.792 41.325 42.059 0.097 0.000 0.901 575 L HN 0.336 nan 8.230 nan 0.000 0.433 576 H N -1.314 117.796 119.070 0.066 0.000 2.353 576 H HA -0.273 4.281 4.556 -0.003 0.000 0.300 576 H C 2.310 177.675 175.328 0.061 0.000 1.090 576 H CA 1.815 57.893 56.048 0.050 0.000 1.327 576 H CB 0.121 29.910 29.762 0.046 0.000 1.383 576 H HN 0.298 nan 8.280 nan 0.000 0.508 577 Y N 1.519 121.812 120.300 -0.011 0.000 2.181 577 Y HA -0.206 4.342 4.550 -0.003 0.000 0.288 577 Y C 2.591 178.459 175.900 -0.053 0.000 1.146 577 Y CA 1.331 59.369 58.100 -0.104 0.000 1.164 577 Y CB -0.150 38.248 38.460 -0.103 0.000 0.982 577 Y HN 0.051 nan 8.280 nan 0.000 0.515 578 R N 0.429 120.967 120.500 0.064 0.000 2.083 578 R HA -0.239 4.099 4.340 -0.003 0.000 0.237 578 R C 2.315 178.582 176.300 -0.056 0.000 1.137 578 R CA 1.899 58.000 56.100 0.001 0.000 0.951 578 R CB -0.957 29.394 30.300 0.084 0.000 0.851 578 R HN 0.573 nan 8.270 nan 0.000 0.434 579 Q N 0.696 120.496 119.800 -0.001 0.000 1.975 579 Q HA -0.153 4.185 4.340 -0.003 0.000 0.205 579 Q C 2.299 178.271 176.000 -0.046 0.000 0.990 579 Q CA 1.632 57.442 55.803 0.012 0.000 0.845 579 Q CB -0.149 28.640 28.738 0.084 0.000 0.913 579 Q HN 0.297 nan 8.270 nan 0.000 0.420 580 L N -0.141 121.013 121.223 -0.115 0.000 2.042 580 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 580 L C 2.532 179.284 176.870 -0.196 0.000 1.076 580 L CA 1.177 55.919 54.840 -0.162 0.000 0.749 580 L CB -0.940 40.963 42.059 -0.260 0.000 0.893 580 L HN 0.463 nan 8.230 nan 0.000 0.432 581 G N 0.052 108.647 108.800 -0.340 0.000 2.432 581 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.219 581 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.219 581 G C 1.672 176.479 174.900 -0.156 0.000 1.135 581 G CA 0.897 45.789 45.100 -0.346 0.000 0.767 581 G HN 0.209 nan 8.290 nan 0.000 0.550 582 K N 0.432 120.781 120.400 -0.084 0.000 2.057 582 K HA 0.119 4.437 4.320 -0.003 0.000 0.206 582 K C 2.425 179.094 176.600 0.114 0.000 1.050 582 K CA 0.847 57.145 56.287 0.019 0.000 0.935 582 K CB -0.516 32.026 32.500 0.070 0.000 0.715 582 K HN 0.338 nan 8.250 nan 0.000 0.439 583 L N 0.283 121.576 121.223 0.117 0.000 2.056 583 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 583 L C 2.667 179.611 176.870 0.123 0.000 1.078 583 L CA 1.413 56.372 54.840 0.200 0.000 0.749 583 L CB -0.559 41.544 42.059 0.073 0.000 0.901 583 L HN 0.306 nan 8.230 nan 0.000 0.433 584 Q N 0.619 120.428 119.800 0.015 0.000 2.020 584 Q HA -0.194 4.145 4.340 -0.003 0.000 0.202 584 Q C 2.382 178.370 176.000 -0.020 0.000 0.982 584 Q CA 2.652 58.446 55.803 -0.014 0.000 0.838 584 Q CB -0.218 28.482 28.738 -0.063 0.000 0.899 584 Q HN 0.523 nan 8.270 nan 0.000 0.423 585 S N -1.990 113.683 115.700 -0.045 0.000 2.395 585 S HA -0.041 4.427 4.470 -0.003 0.000 0.225 585 S C 1.998 176.542 174.600 -0.094 0.000 1.027 585 S CA 1.220 59.385 58.200 -0.059 0.000 0.965 585 S CB -0.573 62.590 63.200 -0.063 0.000 0.812 585 S HN 0.394 nan 8.310 nan 0.000 0.482 586 T N 0.534 114.997 114.554 -0.151 0.000 2.901 586 T HA 0.195 4.543 4.350 -0.003 0.000 0.252 586 T C 1.189 175.609 174.700 -0.466 0.000 1.035 586 T CA 0.979 62.864 62.100 -0.358 0.000 1.142 586 T CB -0.348 68.175 68.868 -0.575 0.000 0.869 586 T HN 0.557 nan 8.240 nan 0.000 0.442 587 Y N 0.050 120.363 120.300 0.021 0.000 2.503 587 Y HA 0.271 4.819 4.550 -0.003 0.000 0.278 587 Y C 1.993 177.916 175.900 0.038 0.000 1.111 587 Y CA -0.145 57.984 58.100 0.048 0.000 1.270 587 Y CB 0.145 38.636 38.460 0.052 0.000 1.063 587 Y HN 0.119 nan 8.280 nan 0.000 0.548 588 I N 0.027 120.664 120.570 0.112 0.000 2.594 588 I HA -0.069 4.099 4.170 -0.003 0.000 0.237 588 I C 1.946 178.073 176.117 0.016 0.000 1.071 588 I CA 1.032 62.367 61.300 0.058 0.000 1.427 588 I CB -1.163 36.857 38.000 0.033 0.000 1.218 588 I HN 0.153 nan 8.210 nan 0.000 0.444 589 E N 1.146 121.343 120.200 -0.005 0.000 2.051 589 E HA -0.152 4.196 4.350 -0.003 0.000 0.192 589 E C 2.215 178.799 176.600 -0.026 0.000 0.991 589 E CA 1.340 57.729 56.400 -0.019 0.000 0.799 589 E CB -0.392 29.293 29.700 -0.026 0.000 0.748 589 E HN 0.569 nan 8.360 nan 0.000 0.449 590 G N 1.200 109.974 108.800 -0.044 0.000 2.446 590 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.217 590 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.217 590 G C 1.499 176.383 174.900 -0.027 0.000 1.168 590 G CA 0.505 45.572 45.100 -0.056 0.000 0.771 590 G HN 0.085 nan 8.290 nan 0.000 0.551 591 L N 0.526 121.750 121.223 0.002 0.000 2.027 591 L HA 0.145 4.483 4.340 -0.003 0.000 0.206 591 L C 2.843 179.711 176.870 -0.002 0.000 1.074 591 L CA 1.184 56.044 54.840 0.033 0.000 0.745 591 L CB -0.712 41.401 42.059 0.090 0.000 0.898 591 L HN 0.199 nan 8.230 nan 0.000 0.433 592 L N -0.891 120.324 121.223 -0.013 0.000 2.127 592 L HA -0.276 4.062 4.340 -0.003 0.000 0.211 592 L C 2.443 179.300 176.870 -0.022 0.000 1.089 592 L CA 1.235 56.061 54.840 -0.025 0.000 0.757 592 L CB -0.529 41.516 42.059 -0.023 0.000 0.899 592 L HN 0.273 nan 8.230 nan 0.000 0.434 593 K N -0.357 120.031 120.400 -0.019 0.000 2.211 593 K HA -0.105 4.213 4.320 -0.003 0.000 0.203 593 K C 1.618 178.207 176.600 -0.018 0.000 1.050 593 K CA 1.410 57.685 56.287 -0.020 0.000 0.945 593 K CB 0.085 32.572 32.500 -0.022 0.000 0.732 593 K HN 0.367 nan 8.250 nan 0.000 0.451 594 V N -2.601 117.305 119.914 -0.014 0.000 3.578 594 V HA 0.173 4.291 4.120 -0.003 0.000 0.290 594 V C 0.469 176.561 176.094 -0.004 0.000 1.376 594 V CA -0.552 61.743 62.300 -0.009 0.000 1.083 594 V CB 0.264 32.085 31.823 -0.003 0.000 0.911 594 V HN -0.225 nan 8.190 nan 0.000 0.433 595 V N 3.118 123.024 119.914 -0.014 0.000 2.555 595 V HA 0.305 4.423 4.120 -0.003 0.000 0.286 595 V C 0.811 176.905 176.094 0.000 0.000 1.044 595 V CA -0.376 61.913 62.300 -0.018 0.000 1.026 595 V CB 0.701 32.497 31.823 -0.045 0.000 0.981 595 V HN 0.486 nan 8.190 nan 0.000 0.480 596 R N 5.840 126.360 120.500 0.033 0.000 2.370 596 R HA 0.132 4.470 4.340 -0.003 0.000 0.309 596 R C -1.721 174.590 176.300 0.019 0.000 1.059 596 R CA -1.558 54.568 56.100 0.042 0.000 0.981 596 R CB 0.442 30.812 30.300 0.117 0.000 0.972 596 R HN 0.488 nan 8.270 nan 0.000 0.437 597 P HA -0.211 nan 4.420 nan 0.000 0.216 597 P C 0.775 178.076 177.300 0.003 0.000 1.150 597 P CA 1.374 64.473 63.100 -0.003 0.000 0.843 597 P CB 0.240 31.935 31.700 -0.007 0.000 0.787 598 D N -1.291 119.119 120.400 0.016 0.000 2.110 598 D HA -0.102 4.536 4.640 -0.003 0.000 0.202 598 D C 1.612 177.924 176.300 0.020 0.000 0.975 598 D CA 2.121 56.133 54.000 0.020 0.000 0.839 598 D CB -1.588 39.232 40.800 0.033 0.000 0.996 598 D HN 0.204 nan 8.370 nan 0.000 0.464 599 T N -2.892 111.686 114.554 0.040 0.000 3.081 599 T HA 0.085 4.433 4.350 -0.003 0.000 0.255 599 T C 0.708 175.406 174.700 -0.002 0.000 1.113 599 T CA -0.108 62.008 62.100 0.027 0.000 1.082 599 T CB -0.029 68.881 68.868 0.070 0.000 0.939 599 T HN -0.048 nan 8.240 nan 0.000 0.506 600 K N 0.552 120.950 120.400 -0.002 0.000 3.160 600 K HA -0.119 4.199 4.320 -0.003 0.000 0.280 600 K C -0.449 176.115 176.600 -0.061 0.000 1.154 600 K CA 0.791 57.058 56.287 -0.034 0.000 0.822 600 K CB -2.011 30.461 32.500 -0.047 0.000 1.239 600 K HN 0.585 nan 8.250 nan 0.000 0.489 601 K N 0.183 120.557 120.400 -0.042 0.000 2.208 601 K HA 0.566 4.884 4.320 -0.003 0.000 0.247 601 K C 0.180 176.692 176.600 -0.147 0.000 0.953 601 K CA -0.878 55.325 56.287 -0.139 0.000 0.837 601 K CB 2.200 34.561 32.500 -0.232 0.000 1.131 601 K HN 0.022 nan 8.250 nan 0.000 0.431 602 V N -0.780 119.000 119.914 -0.224 0.000 2.483 602 V HA 0.417 4.535 4.120 -0.003 0.000 0.295 602 V C -0.551 175.343 176.094 -0.334 0.000 1.035 602 V CA -0.637 61.579 62.300 -0.140 0.000 0.896 602 V CB 1.367 33.179 31.823 -0.018 0.000 0.986 602 V HN 0.721 nan 8.190 nan 0.000 0.447 603 H N 2.552 121.543 119.070 -0.131 0.000 2.697 603 H HA 0.361 4.915 4.556 -0.003 0.000 0.270 603 H C 0.341 175.551 175.328 -0.196 0.000 1.188 603 H CA -0.193 55.695 56.048 -0.266 0.000 1.322 603 H CB 1.609 30.984 29.762 -0.645 0.000 1.405 603 H HN 0.880 nan 8.280 nan 0.000 0.502 604 T N 2.455 116.972 114.554 -0.062 0.000 2.701 604 T HA 0.319 4.667 4.350 -0.003 0.000 0.303 604 T C 0.535 175.207 174.700 -0.046 0.000 1.030 604 T CA -0.199 61.823 62.100 -0.131 0.000 1.010 604 T CB 0.317 68.965 68.868 -0.367 0.000 1.007 604 T HN 0.426 nan 8.240 nan 0.000 0.532 605 I N 2.437 122.913 120.570 -0.156 0.000 2.439 605 I HA 0.313 4.481 4.170 -0.003 0.000 0.285 605 I C -0.980 175.058 176.117 -0.130 0.000 1.021 605 I CA -0.687 60.573 61.300 -0.066 0.000 1.091 605 I CB 1.452 39.358 38.000 -0.156 0.000 1.242 605 I HN 0.567 nan 8.210 nan 0.000 0.439 606 F N 5.053 125.082 119.950 0.132 0.000 2.413 606 F HA 0.217 4.742 4.527 -0.004 0.000 0.359 606 F C 0.969 176.808 175.800 0.065 0.000 1.122 606 F CA -0.339 57.715 58.000 0.090 0.000 1.160 606 F CB 0.417 39.466 39.000 0.082 0.000 1.146 606 F HN 0.439 nan 8.300 nan 0.000 0.514 607 N N 4.014 122.833 118.700 0.198 0.000 2.399 607 N HA -0.031 4.707 4.740 -0.003 0.000 0.259 607 N C 0.597 176.132 175.510 0.041 0.000 1.160 607 N CA 0.262 53.368 53.050 0.095 0.000 0.946 607 N CB 0.861 39.384 38.487 0.060 0.000 1.156 607 N HN 0.763 nan 8.380 nan 0.000 0.489 608 Q N 2.897 122.674 119.800 -0.037 0.000 2.360 608 Q HA 0.175 4.513 4.340 -0.003 0.000 0.202 608 Q C -0.267 175.433 176.000 -0.501 0.000 0.915 608 Q CA 0.179 55.896 55.803 -0.143 0.000 0.943 608 Q CB 0.337 29.020 28.738 -0.092 0.000 1.064 608 Q HN 0.604 nan 8.270 nan 0.000 0.511 609 A N 0.577 123.048 122.820 -0.582 0.000 2.959 609 A HA 0.302 4.620 4.320 -0.003 0.000 0.280 609 A C 0.007 177.240 177.584 -0.585 0.000 0.953 609 A CA -0.314 51.029 52.037 -1.158 0.000 1.047 609 A CB 0.365 18.999 19.000 -0.610 0.000 1.147 609 A HN 0.385 nan 8.150 nan 0.000 0.489 610 L N -0.365 120.669 121.223 -0.315 0.000 2.664 610 L HA 0.303 4.642 4.340 -0.003 0.000 0.198 610 L C 1.171 178.165 176.870 0.208 0.000 1.057 610 L CA 1.900 56.762 54.840 0.037 0.000 0.871 610 L CB -0.034 42.049 42.059 0.040 0.000 1.364 610 L HN 0.335 nan 8.230 nan 0.000 0.483 611 T N -1.334 113.349 114.554 0.216 0.000 2.900 611 T HA 0.060 4.408 4.350 -0.003 0.000 0.307 611 T C 0.755 175.617 174.700 0.270 0.000 1.065 611 T CA -0.235 62.000 62.100 0.224 0.000 1.105 611 T CB 0.573 69.552 68.868 0.186 0.000 0.979 611 T HN 0.339 nan 8.240 nan 0.000 0.544 612 Q N 1.259 121.149 119.800 0.151 0.000 2.451 612 Q HA 0.055 4.393 4.340 -0.003 0.000 0.206 612 Q C 2.114 178.142 176.000 0.046 0.000 0.947 612 Q CA 1.164 57.017 55.803 0.084 0.000 0.937 612 Q CB -0.065 28.701 28.738 0.047 0.000 1.025 612 Q HN 1.033 nan 8.270 nan 0.000 0.511 613 T N -4.996 109.604 114.554 0.078 0.000 3.001 613 T HA 0.390 4.738 4.350 -0.003 0.000 0.251 613 T C 1.304 176.047 174.700 0.072 0.000 1.040 613 T CA 0.645 62.779 62.100 0.057 0.000 0.985 613 T CB 0.753 69.655 68.868 0.056 0.000 1.011 613 T HN 0.285 nan 8.240 nan 0.000 0.509 614 G N 1.501 110.387 108.800 0.143 0.000 2.179 614 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.220 614 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.220 614 G C 0.221 175.235 174.900 0.190 0.000 0.990 614 G CA -0.349 44.860 45.100 0.183 0.000 0.646 614 G HN 0.628 nan 8.290 nan 0.000 0.517 615 R N -0.242 120.361 120.500 0.172 0.000 2.707 615 R HA 0.644 4.982 4.340 -0.003 0.000 0.270 615 R C 0.834 177.253 176.300 0.198 0.000 1.083 615 R CA -0.236 55.974 56.100 0.185 0.000 1.182 615 R CB 0.407 30.809 30.300 0.169 0.000 1.084 615 R HN 0.267 nan 8.270 nan 0.000 0.528 616 L N 0.048 121.400 121.223 0.216 0.000 2.431 616 L HA 0.383 4.721 4.340 -0.003 0.000 0.260 616 L C 0.380 177.414 176.870 0.273 0.000 1.098 616 L CA -0.452 54.505 54.840 0.195 0.000 0.800 616 L CB 1.400 43.547 42.059 0.148 0.000 1.210 616 L HN 0.713 nan 8.230 nan 0.000 0.465 617 S N -0.776 115.081 115.700 0.261 0.000 2.570 617 S HA 0.656 5.124 4.470 -0.003 0.000 0.286 617 S C -0.857 173.887 174.600 0.240 0.000 1.099 617 S CA -0.711 57.634 58.200 0.241 0.000 0.913 617 S CB 1.980 65.278 63.200 0.163 0.000 1.085 617 S HN 0.532 nan 8.310 nan 0.000 0.480 618 S N 1.065 116.857 115.700 0.152 0.000 2.521 618 S HA 0.831 5.299 4.470 -0.003 0.000 0.295 618 S C -0.648 173.936 174.600 -0.026 0.000 1.098 618 S CA -0.219 57.973 58.200 -0.013 0.000 0.999 618 S CB 1.127 64.297 63.200 -0.050 0.000 1.034 618 S HN 1.362 nan 8.310 nan 0.000 0.483 619 T N 0.725 115.230 114.554 -0.081 0.000 2.896 619 T HA 0.599 4.947 4.350 -0.003 0.000 0.297 619 T C -0.807 173.859 174.700 -0.057 0.000 1.108 619 T CA -0.815 61.259 62.100 -0.043 0.000 1.004 619 T CB 1.067 69.922 68.868 -0.023 0.000 1.159 619 T HN 0.712 nan 8.240 nan 0.000 0.499 620 E N 1.230 121.411 120.200 -0.031 0.000 2.197 620 E HA -0.138 4.211 4.350 -0.003 0.000 0.184 620 E C -2.345 174.245 176.600 -0.016 0.000 1.439 620 E CA 0.209 56.595 56.400 -0.023 0.000 0.688 620 E CB -1.094 28.588 29.700 -0.029 0.000 1.090 620 E HN 0.609 nan 8.360 nan 0.000 0.341 621 P HA 0.124 nan 4.420 nan 0.000 0.288 621 P C -0.660 176.645 177.300 0.009 0.000 1.297 621 P CA -0.738 62.372 63.100 0.018 0.000 0.864 621 P CB 0.896 32.639 31.700 0.071 0.000 1.237 622 N N 1.003 119.725 118.700 0.037 0.000 2.401 622 N HA 0.077 4.815 4.740 -0.003 0.000 0.255 622 N C 0.050 175.626 175.510 0.109 0.000 1.110 622 N CA -0.065 53.018 53.050 0.054 0.000 0.949 622 N CB -0.526 38.007 38.487 0.076 0.000 1.110 622 N HN 0.152 nan 8.380 nan 0.000 0.490 623 L N 3.097 124.369 121.223 0.082 0.000 2.741 623 L HA 0.249 4.587 4.340 -0.003 0.000 0.237 623 L C 1.167 178.152 176.870 0.192 0.000 1.178 623 L CA 0.583 55.507 54.840 0.140 0.000 0.973 623 L CB -0.350 41.753 42.059 0.074 0.000 1.255 623 L HN 0.643 nan 8.230 nan 0.000 0.498 624 Q N -0.041 119.856 119.800 0.161 0.000 2.198 624 Q HA 0.187 4.525 4.340 -0.003 0.000 0.209 624 Q C 0.282 176.383 176.000 0.169 0.000 0.848 624 Q CA 0.001 55.886 55.803 0.138 0.000 0.974 624 Q CB 0.439 29.216 28.738 0.065 0.000 1.115 624 Q HN 0.439 nan 8.270 nan 0.000 0.494 625 N N -0.295 118.512 118.700 0.178 0.000 2.547 625 N HA 0.072 4.810 4.740 -0.003 0.000 0.285 625 N C -0.711 174.885 175.510 0.144 0.000 1.600 625 N CA -0.215 52.939 53.050 0.172 0.000 0.872 625 N CB 0.342 38.956 38.487 0.212 0.000 1.412 625 N HN -0.063 nan 8.380 nan 0.000 0.489 626 I N 1.620 122.199 120.570 0.015 0.000 2.496 626 I HA 0.315 4.484 4.170 -0.003 0.000 0.285 626 I C -1.842 174.048 176.117 -0.378 0.000 1.080 626 I CA -1.956 59.221 61.300 -0.205 0.000 1.404 626 I CB 0.175 37.962 38.000 -0.355 0.000 1.403 626 I HN -0.083 nan 8.210 nan 0.000 0.539 627 P HA 0.080 nan 4.420 nan 0.000 0.264 627 P C 0.590 177.705 177.300 -0.308 0.000 1.179 627 P CA 0.519 63.381 63.100 -0.397 0.000 0.763 627 P CB 1.079 32.501 31.700 -0.464 0.000 0.806 628 I N 1.121 121.564 120.570 -0.212 0.000 5.347 628 I HA 0.064 4.232 4.170 -0.003 0.000 0.346 628 I C 1.743 177.791 176.117 -0.115 0.000 1.177 628 I CA -0.035 61.153 61.300 -0.186 0.000 1.553 628 I CB 0.299 38.171 38.000 -0.214 0.000 1.757 628 I HN 0.089 nan 8.210 nan 0.000 0.603 629 R N 1.067 121.515 120.500 -0.087 0.000 2.083 629 R HA 0.038 4.377 4.340 -0.003 0.000 0.237 629 R C 0.272 176.544 176.300 -0.046 0.000 1.137 629 R CA 1.162 57.230 56.100 -0.053 0.000 0.951 629 R CB -0.165 30.116 30.300 -0.033 0.000 0.851 629 R HN 0.240 nan 8.270 nan 0.000 0.434 630 L N 0.824 122.018 121.223 -0.049 0.000 2.295 630 L HA 0.141 4.479 4.340 -0.003 0.000 0.285 630 L C 1.240 178.093 176.870 -0.028 0.000 1.035 630 L CA -0.566 54.254 54.840 -0.033 0.000 0.806 630 L CB 1.694 43.738 42.059 -0.026 0.000 1.214 630 L HN -0.018 nan 8.230 nan 0.000 0.426 631 E N 2.154 122.349 120.200 -0.009 0.000 2.086 631 E HA -0.270 4.078 4.350 -0.003 0.000 0.200 631 E C 1.505 178.109 176.600 0.007 0.000 1.012 631 E CA 2.177 58.588 56.400 0.019 0.000 0.812 631 E CB 0.245 29.959 29.700 0.023 0.000 0.743 631 E HN 0.680 nan 8.360 nan 0.000 0.453 632 E N -0.633 119.563 120.200 -0.007 0.000 2.070 632 E HA -0.120 4.228 4.350 -0.003 0.000 0.197 632 E C 2.120 178.696 176.600 -0.039 0.000 1.004 632 E CA 1.446 57.838 56.400 -0.014 0.000 0.805 632 E CB -0.822 28.883 29.700 0.009 0.000 0.744 632 E HN 0.428 nan 8.360 nan 0.000 0.451 633 G N 0.407 109.174 108.800 -0.055 0.000 2.430 633 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.216 633 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.216 633 G C 1.551 176.375 174.900 -0.127 0.000 1.146 633 G CA 0.458 45.492 45.100 -0.110 0.000 0.793 633 G HN 0.134 nan 8.290 nan 0.000 0.537 634 R N 0.740 121.196 120.500 -0.073 0.000 2.127 634 R HA -0.057 4.281 4.340 -0.003 0.000 0.238 634 R C 2.234 178.555 176.300 0.034 0.000 1.134 634 R CA 1.373 57.462 56.100 -0.019 0.000 0.975 634 R CB -0.191 30.154 30.300 0.074 0.000 0.865 634 R HN 0.247 nan 8.270 nan 0.000 0.447 635 K N 0.228 120.587 120.400 -0.068 0.000 2.360 635 K HA -0.108 4.210 4.320 -0.003 0.000 0.201 635 K C 1.780 178.298 176.600 -0.137 0.000 1.046 635 K CA 0.666 56.804 56.287 -0.249 0.000 0.940 635 K CB -0.019 32.344 32.500 -0.228 0.000 0.748 635 K HN 0.236 nan 8.250 nan 0.000 0.465 636 I N 1.275 121.810 120.570 -0.058 0.000 2.335 636 I HA -0.255 3.913 4.170 -0.003 0.000 0.251 636 I C 1.920 178.141 176.117 0.173 0.000 1.129 636 I CA 1.475 62.796 61.300 0.035 0.000 1.402 636 I CB -0.763 37.241 38.000 0.007 0.000 1.069 636 I HN 0.201 nan 8.210 nan 0.000 0.424 637 R N 0.476 121.040 120.500 0.106 0.000 2.237 637 R HA -0.124 4.214 4.340 -0.003 0.000 0.219 637 R C 1.967 178.485 176.300 0.363 0.000 1.080 637 R CA 0.545 56.785 56.100 0.234 0.000 0.995 637 R CB -0.196 30.037 30.300 -0.111 0.000 0.875 637 R HN 0.564 nan 8.270 nan 0.000 0.462 638 Q N 0.034 119.925 119.800 0.152 0.000 2.364 638 Q HA -0.029 4.309 4.340 -0.003 0.000 0.207 638 Q C 1.779 177.859 176.000 0.133 0.000 0.970 638 Q CA 1.151 57.011 55.803 0.096 0.000 0.888 638 Q CB 0.105 28.758 28.738 -0.141 0.000 0.951 638 Q HN 0.319 nan 8.270 nan 0.000 0.469 639 A N 0.082 122.990 122.820 0.146 0.000 2.208 639 A HA 0.053 4.371 4.320 -0.003 0.000 0.209 639 A C 0.144 177.683 177.584 -0.075 0.000 1.161 639 A CA 0.102 52.143 52.037 0.007 0.000 0.782 639 A CB 0.066 19.014 19.000 -0.086 0.000 0.816 639 A HN 0.180 nan 8.150 nan 0.000 0.477 640 F N 0.676 120.739 119.950 0.189 0.000 2.350 640 F HA 0.446 4.971 4.527 -0.003 0.000 0.365 640 F C 0.350 176.257 175.800 0.179 0.000 1.122 640 F CA -0.569 57.559 58.000 0.212 0.000 1.139 640 F CB 1.408 40.648 39.000 0.401 0.000 1.220 640 F HN 0.061 nan 8.300 nan 0.000 0.499 641 V N 1.822 121.851 119.914 0.192 0.000 3.103 641 V HA 0.752 4.870 4.120 -0.003 0.000 0.318 641 V C -2.811 173.355 176.094 0.120 0.000 1.114 641 V CA -3.251 59.141 62.300 0.153 0.000 1.020 641 V CB 1.808 33.684 31.823 0.087 0.000 1.085 641 V HN 0.306 nan 8.190 nan 0.000 0.446 642 P HA 0.201 nan 4.420 nan 0.000 0.269 642 P C 0.704 178.013 177.300 0.016 0.000 1.215 642 P CA 0.296 63.473 63.100 0.128 0.000 0.780 642 P CB 0.768 32.599 31.700 0.217 0.000 0.898 643 S N -0.099 115.563 115.700 -0.063 0.000 2.561 643 S HA 0.045 4.513 4.470 -0.003 0.000 0.225 643 S C 0.376 174.778 174.600 -0.329 0.000 0.977 643 S CA 0.441 58.533 58.200 -0.181 0.000 0.926 643 S CB -0.391 62.697 63.200 -0.187 0.000 0.769 643 S HN 0.471 nan 8.310 nan 0.000 0.533 644 E N 0.662 120.584 120.200 -0.463 0.000 2.393 644 E HA 0.465 4.813 4.350 -0.003 0.000 0.273 644 E C -1.163 175.288 176.600 -0.249 0.000 0.918 644 E CA -0.814 55.254 56.400 -0.554 0.000 0.773 644 E CB 2.125 31.090 29.700 -1.224 0.000 1.275 644 E HN 0.139 nan 8.360 nan 0.000 0.451 645 S N 1.790 117.415 115.700 -0.125 0.000 2.549 645 S HA 0.038 4.506 4.470 -0.003 0.000 0.283 645 S C -0.181 174.518 174.600 0.166 0.000 1.320 645 S CA -0.070 58.144 58.200 0.023 0.000 1.058 645 S CB 0.128 63.337 63.200 0.016 0.000 0.882 645 S HN 0.662 nan 8.310 nan 0.000 0.498 646 D N -0.596 119.916 120.400 0.187 0.000 2.981 646 D HA -0.132 4.506 4.640 -0.003 0.000 0.223 646 D C -0.968 175.534 176.300 0.337 0.000 1.151 646 D CA 0.993 55.126 54.000 0.221 0.000 0.827 646 D CB -1.199 39.708 40.800 0.178 0.000 1.101 646 D HN 0.537 nan 8.370 nan 0.000 0.426 647 W N 0.083 121.389 121.300 0.009 0.000 2.655 647 W HA 0.737 5.395 4.660 -0.003 0.000 0.358 647 W C 0.466 177.002 176.519 0.028 0.000 1.100 647 W CA -0.456 56.886 57.345 -0.004 0.000 1.195 647 W CB 0.832 30.279 29.460 -0.020 0.000 1.403 647 W HN -0.173 nan 8.180 nan 0.000 0.589 648 L N 2.983 124.323 121.223 0.195 0.000 2.376 648 L HA 0.503 4.841 4.340 -0.003 0.000 0.258 648 L C -0.640 176.347 176.870 0.195 0.000 1.013 648 L CA -1.335 53.621 54.840 0.192 0.000 0.822 648 L CB 1.745 43.911 42.059 0.179 0.000 1.388 648 L HN 0.008 nan 8.230 nan 0.000 0.413 649 I N 1.472 122.179 120.570 0.227 0.000 2.365 649 I HA 0.271 4.439 4.170 -0.003 0.000 0.291 649 I C -0.642 175.643 176.117 0.279 0.000 1.004 649 I CA 0.053 61.478 61.300 0.208 0.000 1.311 649 I CB 0.952 39.067 38.000 0.192 0.000 1.401 649 I HN 0.357 nan 8.210 nan 0.000 0.491 650 F N 5.596 125.598 119.950 0.087 0.000 2.477 650 F HA 0.706 5.231 4.527 -0.003 0.000 0.335 650 F C -0.356 175.502 175.800 0.097 0.000 1.130 650 F CA -0.498 57.574 58.000 0.120 0.000 0.948 650 F CB 1.429 40.437 39.000 0.012 0.000 1.154 650 F HN 0.509 nan 8.300 nan 0.000 0.439 651 A N 4.766 127.494 122.820 -0.154 0.000 2.330 651 A HA 0.892 5.210 4.320 -0.003 0.000 0.313 651 A C -1.392 176.128 177.584 -0.107 0.000 1.124 651 A CA -0.361 51.674 52.037 -0.003 0.000 0.774 651 A CB 0.934 20.019 19.000 0.142 0.000 1.198 651 A HN 1.127 nan 8.150 nan 0.000 0.465 652 A N 3.152 125.994 122.820 0.035 0.000 2.343 652 A HA 0.753 5.071 4.320 -0.003 0.000 0.316 652 A C -1.037 176.544 177.584 -0.006 0.000 1.104 652 A CA -0.517 51.537 52.037 0.028 0.000 0.768 652 A CB 0.873 19.946 19.000 0.122 0.000 1.213 652 A HN 0.895 nan 8.150 nan 0.000 0.456 653 D N 1.667 122.055 120.400 -0.021 0.000 2.780 653 D HA 0.371 5.009 4.640 -0.003 0.000 0.242 653 D C -1.200 175.081 176.300 -0.032 0.000 1.135 653 D CA -0.330 53.669 54.000 -0.001 0.000 0.859 653 D CB 0.903 41.752 40.800 0.081 0.000 1.530 653 D HN 0.417 nan 8.370 nan 0.000 0.493 654 Y N 0.576 120.905 120.300 0.048 0.000 2.511 654 Y HA 0.134 4.682 4.550 -0.003 0.000 0.332 654 Y C 1.433 177.341 175.900 0.013 0.000 1.177 654 Y CA 0.260 58.371 58.100 0.019 0.000 1.422 654 Y CB 1.103 39.563 38.460 -0.001 0.000 1.271 654 Y HN 0.312 nan 8.280 nan 0.000 0.550 655 S N 4.307 120.105 115.700 0.163 0.000 2.422 655 S HA 0.124 4.592 4.470 -0.003 0.000 0.298 655 S C -0.422 174.207 174.600 0.048 0.000 1.118 655 S CA -0.725 57.531 58.200 0.093 0.000 1.083 655 S CB 0.064 63.306 63.200 0.070 0.000 0.971 655 S HN 0.721 nan 8.310 nan 0.000 0.478 656 Q N 2.781 122.599 119.800 0.030 0.000 2.451 656 Q HA -0.218 4.120 4.340 -0.003 0.000 0.305 656 Q C 0.645 176.553 176.000 -0.154 0.000 1.345 656 Q CA 0.723 56.504 55.803 -0.038 0.000 0.854 656 Q CB -2.179 26.577 28.738 0.030 0.000 1.162 656 Q HN 0.914 nan 8.270 nan 0.000 0.440 657 I N -0.693 119.812 120.570 -0.108 0.000 2.286 657 I HA -0.273 3.895 4.170 -0.003 0.000 0.248 657 I C 2.030 178.014 176.117 -0.222 0.000 1.115 657 I CA 1.537 62.708 61.300 -0.215 0.000 1.392 657 I CB 0.236 38.069 38.000 -0.279 0.000 1.065 657 I HN 0.351 nan 8.210 nan 0.000 0.418 658 E N 0.502 120.614 120.200 -0.146 0.000 2.051 658 E HA -0.222 4.126 4.350 -0.003 0.000 0.192 658 E C 2.251 178.769 176.600 -0.137 0.000 0.991 658 E CA 1.326 57.655 56.400 -0.120 0.000 0.799 658 E CB -0.127 29.530 29.700 -0.071 0.000 0.748 658 E HN 0.520 nan 8.360 nan 0.000 0.449 659 L N 0.401 121.541 121.223 -0.138 0.000 2.156 659 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 659 L C 2.508 179.268 176.870 -0.183 0.000 1.095 659 L CA 0.826 55.632 54.840 -0.058 0.000 0.770 659 L CB -0.172 41.967 42.059 0.133 0.000 0.914 659 L HN 0.038 nan 8.230 nan 0.000 0.439 660 R N -0.862 119.303 120.500 -0.559 0.000 2.092 660 R HA -0.097 4.241 4.340 -0.003 0.000 0.231 660 R C 2.248 178.363 176.300 -0.308 0.000 1.119 660 R CA 0.940 56.589 56.100 -0.753 0.000 0.970 660 R CB -0.302 29.525 30.300 -0.788 0.000 0.864 660 R HN 0.141 nan 8.270 nan 0.000 0.440 661 V N 1.335 121.106 119.914 -0.238 0.000 2.358 661 V HA -0.220 3.898 4.120 -0.003 0.000 0.246 661 V C 2.145 178.180 176.094 -0.099 0.000 1.047 661 V CA 1.442 63.655 62.300 -0.145 0.000 1.035 661 V CB -0.397 31.338 31.823 -0.146 0.000 0.658 661 V HN 0.248 nan 8.190 nan 0.000 0.452 662 L N 1.017 122.168 121.223 -0.120 0.000 2.046 662 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 662 L C 2.439 179.245 176.870 -0.106 0.000 1.077 662 L CA 2.412 57.165 54.840 -0.146 0.000 0.747 662 L CB -1.021 40.989 42.059 -0.083 0.000 0.896 662 L HN 0.222 nan 8.230 nan 0.000 0.432 663 A N -1.230 121.585 122.820 -0.007 0.000 1.908 663 A HA -0.319 3.999 4.320 -0.003 0.000 0.218 663 A C 2.294 179.891 177.584 0.023 0.000 1.181 663 A CA 1.912 53.990 52.037 0.067 0.000 0.627 663 A CB -1.090 18.032 19.000 0.204 0.000 0.818 663 A HN 0.753 nan 8.150 nan 0.000 0.445 664 H N -0.141 118.878 119.070 -0.083 0.000 2.293 664 H HA -0.033 4.521 4.556 -0.003 0.000 0.300 664 H C 1.754 177.022 175.328 -0.100 0.000 1.082 664 H CA 2.127 58.125 56.048 -0.083 0.000 1.308 664 H CB -0.269 29.431 29.762 -0.104 0.000 1.375 664 H HN 0.402 nan 8.280 nan 0.000 0.495 665 I N 0.104 120.553 120.570 -0.201 0.000 2.226 665 I HA -0.206 3.962 4.170 -0.003 0.000 0.245 665 I C 2.516 178.441 176.117 -0.320 0.000 1.100 665 I CA 1.143 62.262 61.300 -0.301 0.000 1.374 665 I CB -0.375 37.425 38.000 -0.334 0.000 1.057 665 I HN 0.448 nan 8.210 nan 0.000 0.413 666 A N -0.434 122.190 122.820 -0.326 0.000 2.123 666 A HA -0.042 4.276 4.320 -0.003 0.000 0.214 666 A C 1.026 178.587 177.584 -0.039 0.000 1.152 666 A CA 0.190 52.142 52.037 -0.143 0.000 0.728 666 A CB -0.230 18.722 19.000 -0.080 0.000 0.814 666 A HN 0.493 nan 8.150 nan 0.000 0.464 667 E N 0.581 120.735 120.200 -0.077 0.000 2.297 667 E HA -0.181 4.167 4.350 -0.003 0.000 0.228 667 E C -0.701 175.911 176.600 0.020 0.000 1.213 667 E CA 0.628 57.003 56.400 -0.041 0.000 0.712 667 E CB -1.319 28.347 29.700 -0.056 0.000 1.202 667 E HN 0.722 nan 8.360 nan 0.000 0.376 668 D N 0.656 121.090 120.400 0.057 0.000 2.316 668 D HA 0.010 4.648 4.640 -0.003 0.000 0.245 668 D C 0.776 177.132 176.300 0.093 0.000 1.171 668 D CA -0.291 53.771 54.000 0.103 0.000 0.856 668 D CB 0.785 41.694 40.800 0.183 0.000 1.090 668 D HN 0.020 nan 8.370 nan 0.000 0.476 669 D N 3.364 123.798 120.400 0.056 0.000 2.123 669 D HA -0.206 4.432 4.640 -0.003 0.000 0.196 669 D C 1.479 177.800 176.300 0.034 0.000 0.992 669 D CA 1.011 55.032 54.000 0.034 0.000 0.833 669 D CB 0.073 40.877 40.800 0.005 0.000 0.954 669 D HN 0.482 nan 8.370 nan 0.000 0.455 670 N N 0.352 119.064 118.700 0.019 0.000 2.106 670 N HA -0.126 4.612 4.740 -0.003 0.000 0.188 670 N C 1.729 177.309 175.510 0.117 0.000 1.029 670 N CA 0.535 53.569 53.050 -0.025 0.000 0.848 670 N CB -0.397 37.932 38.487 -0.264 0.000 1.007 670 N HN 0.048 nan 8.380 nan 0.000 0.423 671 L N 0.429 121.827 121.223 0.291 0.000 2.093 671 L HA 0.060 4.398 4.340 -0.003 0.000 0.208 671 L C 2.203 179.173 176.870 0.168 0.000 1.085 671 L CA 1.422 56.410 54.840 0.247 0.000 0.755 671 L CB -0.509 41.676 42.059 0.211 0.000 0.904 671 L HN 0.276 nan 8.230 nan 0.000 0.435 672 M N -1.153 118.547 119.600 0.167 0.000 2.117 672 M HA -0.208 4.270 4.480 -0.003 0.000 0.262 672 M C 2.166 178.541 176.300 0.124 0.000 1.065 672 M CA 1.866 57.268 55.300 0.170 0.000 1.114 672 M CB -0.351 32.315 32.600 0.110 0.000 1.361 672 M HN 0.235 nan 8.290 nan 0.000 0.408 673 E N 0.817 121.056 120.200 0.065 0.000 2.110 673 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 673 E C 1.778 178.378 176.600 -0.001 0.000 0.988 673 E CA 1.813 58.230 56.400 0.028 0.000 0.804 673 E CB -0.147 29.553 29.700 0.000 0.000 0.745 673 E HN 0.398 nan 8.360 nan 0.000 0.458 674 A N -0.193 122.596 122.820 -0.051 0.000 1.883 674 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 674 A C 2.146 179.606 177.584 -0.207 0.000 1.186 674 A CA 1.607 53.538 52.037 -0.177 0.000 0.624 674 A CB -1.040 17.776 19.000 -0.307 0.000 0.822 674 A HN 0.418 nan 8.150 nan 0.000 0.444 675 F N -0.673 119.281 119.950 0.006 0.000 2.325 675 F HA -0.030 4.496 4.527 -0.003 0.000 0.299 675 F C 2.553 178.354 175.800 0.001 0.000 1.090 675 F CA 0.964 58.961 58.000 -0.005 0.000 1.392 675 F CB -0.059 38.935 39.000 -0.010 0.000 1.053 675 F HN 0.094 nan 8.300 nan 0.000 0.521 676 R N 0.079 120.674 120.500 0.159 0.000 2.148 676 R HA -0.039 4.299 4.340 -0.003 0.000 0.227 676 R C 1.743 178.080 176.300 0.061 0.000 1.103 676 R CA 0.859 57.018 56.100 0.098 0.000 0.983 676 R CB -0.163 30.179 30.300 0.070 0.000 0.874 676 R HN 0.232 nan 8.270 nan 0.000 0.451 677 R N 0.321 120.843 120.500 0.037 0.000 2.317 677 R HA -0.013 4.325 4.340 -0.003 0.000 0.208 677 R C -0.141 176.170 176.300 0.017 0.000 0.914 677 R CA 0.143 56.251 56.100 0.014 0.000 1.060 677 R CB 0.126 30.419 30.300 -0.013 0.000 1.015 677 R HN 0.049 nan 8.270 nan 0.000 0.498 678 D N 1.155 121.584 120.400 0.049 0.000 2.708 678 D HA -0.174 4.464 4.640 -0.003 0.000 0.236 678 D C -0.713 175.593 176.300 0.009 0.000 1.146 678 D CA 0.586 54.626 54.000 0.067 0.000 0.662 678 D CB -0.987 39.850 40.800 0.062 0.000 1.059 678 D HN 0.198 nan 8.370 nan 0.000 0.428 679 L N -0.103 121.087 121.223 -0.055 0.000 2.466 679 L HA 0.224 4.562 4.340 -0.003 0.000 0.257 679 L C 1.151 177.958 176.870 -0.106 0.000 1.189 679 L CA -0.521 54.270 54.840 -0.082 0.000 0.813 679 L CB 0.334 42.324 42.059 -0.115 0.000 1.118 679 L HN 0.083 nan 8.230 nan 0.000 0.471 680 D N 1.418 121.770 120.400 -0.080 0.000 2.342 680 D HA -0.022 4.616 4.640 -0.003 0.000 0.260 680 D C 0.773 176.980 176.300 -0.155 0.000 1.278 680 D CA -0.111 53.840 54.000 -0.083 0.000 0.910 680 D CB 0.838 41.622 40.800 -0.027 0.000 1.079 680 D HN 0.403 nan 8.370 nan 0.000 0.496 681 I N 5.227 125.628 120.570 -0.282 0.000 2.335 681 I HA -0.276 3.892 4.170 -0.003 0.000 0.251 681 I C 1.698 177.656 176.117 -0.266 0.000 1.129 681 I CA 1.587 62.657 61.300 -0.382 0.000 1.402 681 I CB -0.206 37.492 38.000 -0.503 0.000 1.069 681 I HN 0.498 nan 8.210 nan 0.000 0.424 682 H N -0.679 118.363 119.070 -0.047 0.000 2.395 682 H HA 0.003 4.557 4.556 -0.003 0.000 0.299 682 H C 2.221 177.550 175.328 0.003 0.000 1.070 682 H CA 1.777 57.812 56.048 -0.021 0.000 1.356 682 H CB -0.895 28.864 29.762 -0.005 0.000 1.401 682 H HN 0.300 nan 8.280 nan 0.000 0.524 683 T N 1.189 115.801 114.554 0.097 0.000 2.777 683 T HA -0.127 4.221 4.350 -0.003 0.000 0.266 683 T C 2.112 176.837 174.700 0.042 0.000 1.040 683 T CA 1.681 63.821 62.100 0.068 0.000 1.141 683 T CB 0.078 68.968 68.868 0.037 0.000 0.868 683 T HN 0.188 nan 8.240 nan 0.000 0.444 684 K N 1.306 121.706 120.400 0.001 0.000 2.057 684 K HA -0.078 4.240 4.320 -0.003 0.000 0.207 684 K C 2.180 178.803 176.600 0.039 0.000 1.049 684 K CA 1.779 58.062 56.287 -0.008 0.000 0.931 684 K CB -0.946 31.520 32.500 -0.058 0.000 0.714 684 K HN 0.216 nan 8.250 nan 0.000 0.440 685 T N 0.368 114.967 114.554 0.076 0.000 2.788 685 T HA -0.066 4.282 4.350 -0.003 0.000 0.268 685 T C 1.817 176.529 174.700 0.018 0.000 1.044 685 T CA 1.331 63.513 62.100 0.137 0.000 1.139 685 T CB -0.493 68.459 68.868 0.141 0.000 0.867 685 T HN 0.412 nan 8.240 nan 0.000 0.454 686 A N 1.425 124.270 122.820 0.042 0.000 1.902 686 A HA -0.056 4.262 4.320 -0.003 0.000 0.217 686 A C 2.330 179.971 177.584 0.096 0.000 1.181 686 A CA 1.515 53.607 52.037 0.091 0.000 0.623 686 A CB -0.692 18.452 19.000 0.240 0.000 0.818 686 A HN 0.452 nan 8.150 nan 0.000 0.443 687 M N -0.480 119.157 119.600 0.062 0.000 2.108 687 M HA -0.181 4.297 4.480 -0.003 0.000 0.261 687 M C 1.553 177.838 176.300 -0.025 0.000 1.066 687 M CA 1.799 57.121 55.300 0.036 0.000 1.107 687 M CB -0.537 32.066 32.600 0.005 0.000 1.356 687 M HN 0.330 nan 8.290 nan 0.000 0.406 688 D N 0.585 120.933 120.400 -0.086 0.000 2.091 688 D HA -0.084 4.554 4.640 -0.003 0.000 0.199 688 D C 1.889 178.073 176.300 -0.193 0.000 0.980 688 D CA 1.430 55.331 54.000 -0.165 0.000 0.831 688 D CB -0.435 40.201 40.800 -0.274 0.000 0.987 688 D HN 0.535 nan 8.370 nan 0.000 0.460 689 I N -2.629 117.769 120.570 -0.286 0.000 2.676 689 I HA -0.079 4.089 4.170 -0.003 0.000 0.259 689 I C 1.089 176.929 176.117 -0.461 0.000 1.194 689 I CA 1.079 62.126 61.300 -0.422 0.000 1.473 689 I CB -0.279 37.359 38.000 -0.603 0.000 1.096 689 I HN -0.230 nan 8.210 nan 0.000 0.443 690 F N 1.470 121.385 119.950 -0.059 0.000 2.678 690 F HA 0.314 4.839 4.527 -0.003 0.000 0.305 690 F C 0.657 176.439 175.800 -0.030 0.000 1.090 690 F CA -0.774 57.197 58.000 -0.049 0.000 1.272 690 F CB -0.515 38.446 39.000 -0.065 0.000 1.060 690 F HN 0.115 nan 8.300 nan 0.000 0.576 691 Q N 0.824 120.671 119.800 0.078 0.000 2.453 691 Q HA -0.124 4.214 4.340 -0.003 0.000 0.330 691 Q C -0.647 175.384 176.000 0.053 0.000 1.417 691 Q CA 0.503 56.328 55.803 0.038 0.000 0.902 691 Q CB -1.778 26.978 28.738 0.030 0.000 1.154 691 Q HN 0.326 nan 8.270 nan 0.000 0.395 692 V N -3.370 116.579 119.914 0.058 0.000 3.130 692 V HA 0.863 4.981 4.120 -0.003 0.000 0.310 692 V C 0.411 176.520 176.094 0.025 0.000 1.158 692 V CA -0.467 61.859 62.300 0.044 0.000 1.029 692 V CB 2.182 34.040 31.823 0.059 0.000 1.057 692 V HN 0.381 nan 8.190 nan 0.000 0.436 693 S N -0.214 115.494 115.700 0.014 0.000 2.624 693 S HA 0.282 4.751 4.470 -0.003 0.000 0.263 693 S C 0.988 175.594 174.600 0.009 0.000 1.287 693 S CA 0.566 58.768 58.200 0.004 0.000 0.990 693 S CB 0.990 64.190 63.200 -0.000 0.000 0.950 693 S HN 1.126 nan 8.310 nan 0.000 0.561 694 E N 0.369 120.571 120.200 0.003 0.000 2.118 694 E HA -0.240 4.108 4.350 -0.003 0.000 0.195 694 E C 0.760 177.364 176.600 0.006 0.000 0.992 694 E CA 1.639 58.043 56.400 0.006 0.000 0.804 694 E CB -0.289 29.410 29.700 -0.002 0.000 0.741 694 E HN 0.713 nan 8.360 nan 0.000 0.458 695 D N 0.509 120.910 120.400 0.002 0.000 2.219 695 D HA -0.118 4.520 4.640 -0.003 0.000 0.205 695 D C 1.115 177.415 176.300 -0.001 0.000 0.970 695 D CA 0.917 54.917 54.000 -0.000 0.000 0.851 695 D CB -0.031 40.768 40.800 -0.003 0.000 0.943 695 D HN 0.391 nan 8.370 nan 0.000 0.488 696 E N -0.112 120.089 120.200 0.002 0.000 2.489 696 E HA 0.050 4.398 4.350 -0.003 0.000 0.193 696 E C -0.016 176.582 176.600 -0.002 0.000 1.057 696 E CA -0.090 56.309 56.400 -0.001 0.000 0.866 696 E CB 0.820 30.521 29.700 0.002 0.000 0.916 696 E HN 0.006 nan 8.360 nan 0.000 0.500 697 V N 3.100 123.020 119.914 0.010 0.000 2.439 697 V HA 0.016 4.134 4.120 -0.003 0.000 0.271 697 V C 0.729 176.820 176.094 -0.005 0.000 1.040 697 V CA -0.098 62.212 62.300 0.017 0.000 1.002 697 V CB 0.502 32.352 31.823 0.045 0.000 1.000 697 V HN 0.220 nan 8.190 nan 0.000 0.477 698 T N 3.620 118.154 114.554 -0.033 0.000 2.874 698 T HA 0.360 4.708 4.350 -0.003 0.000 0.281 698 T C -1.696 172.988 174.700 -0.026 0.000 0.994 698 T CA -1.903 60.175 62.100 -0.038 0.000 1.015 698 T CB 1.524 70.353 68.868 -0.064 0.000 1.028 698 T HN 0.353 nan 8.240 nan 0.000 0.523 699 P HA -0.105 nan 4.420 nan 0.000 0.216 699 P C 1.433 178.726 177.300 -0.013 0.000 1.153 699 P CA 1.004 64.098 63.100 -0.009 0.000 0.858 699 P CB -0.029 31.665 31.700 -0.011 0.000 0.789 700 N N -1.421 117.260 118.700 -0.032 0.000 2.244 700 N HA -0.096 4.642 4.740 -0.003 0.000 0.183 700 N C 1.618 177.099 175.510 -0.049 0.000 1.016 700 N CA 1.175 54.204 53.050 -0.035 0.000 0.866 700 N CB -0.554 37.905 38.487 -0.048 0.000 0.980 700 N HN 0.036 nan 8.380 nan 0.000 0.430 701 M N -0.453 119.088 119.600 -0.098 0.000 2.132 701 M HA -0.100 4.378 4.480 -0.003 0.000 0.263 701 M C 2.289 178.657 176.300 0.114 0.000 1.065 701 M CA 1.209 56.434 55.300 -0.125 0.000 1.122 701 M CB -0.151 32.319 32.600 -0.216 0.000 1.365 701 M HN 0.128 nan 8.290 nan 0.000 0.411 702 R N 0.376 120.920 120.500 0.075 0.000 2.075 702 R HA -0.154 4.184 4.340 -0.003 0.000 0.232 702 R C 2.306 178.640 176.300 0.057 0.000 1.126 702 R CA 1.565 57.721 56.100 0.093 0.000 0.963 702 R CB -0.200 30.142 30.300 0.070 0.000 0.858 702 R HN 0.258 nan 8.270 nan 0.000 0.435 703 R N 0.443 120.962 120.500 0.031 0.000 2.091 703 R HA -0.183 4.155 4.340 -0.003 0.000 0.238 703 R C 2.111 178.431 176.300 0.033 0.000 1.136 703 R CA 2.122 58.230 56.100 0.013 0.000 0.959 703 R CB -0.097 30.210 30.300 0.013 0.000 0.856 703 R HN 0.415 nan 8.270 nan 0.000 0.437 704 Q N -0.711 119.134 119.800 0.075 0.000 2.172 704 Q HA -0.038 4.300 4.340 -0.003 0.000 0.200 704 Q C 2.084 178.127 176.000 0.072 0.000 0.964 704 Q CA 1.159 57.029 55.803 0.112 0.000 0.855 704 Q CB 0.065 28.906 28.738 0.171 0.000 0.918 704 Q HN 0.441 nan 8.270 nan 0.000 0.444 705 A N 1.626 124.497 122.820 0.085 0.000 1.969 705 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 705 A C 2.015 179.613 177.584 0.024 0.000 1.169 705 A CA 1.427 53.480 52.037 0.027 0.000 0.635 705 A CB -0.322 18.727 19.000 0.081 0.000 0.810 705 A HN 0.192 nan 8.150 nan 0.000 0.445 706 K N -0.173 120.205 120.400 -0.037 0.000 2.057 706 K HA -0.069 4.249 4.320 -0.003 0.000 0.207 706 K C 2.108 178.693 176.600 -0.025 0.000 1.049 706 K CA 1.209 57.343 56.287 -0.254 0.000 0.931 706 K CB -0.326 31.905 32.500 -0.448 0.000 0.714 706 K HN 0.343 nan 8.250 nan 0.000 0.440 707 A N 0.587 123.437 122.820 0.050 0.000 1.972 707 A HA -0.085 4.233 4.320 -0.003 0.000 0.219 707 A C 2.175 179.799 177.584 0.067 0.000 1.169 707 A CA 1.448 53.549 52.037 0.108 0.000 0.635 707 A CB -0.465 18.580 19.000 0.074 0.000 0.810 707 A HN 0.183 nan 8.150 nan 0.000 0.446 708 V N 0.845 120.762 119.914 0.006 0.000 2.358 708 V HA -0.230 3.888 4.120 -0.003 0.000 0.246 708 V C 2.275 178.238 176.094 -0.217 0.000 1.047 708 V CA 2.003 64.247 62.300 -0.093 0.000 1.035 708 V CB -0.903 30.849 31.823 -0.120 0.000 0.658 708 V HN 0.541 nan 8.190 nan 0.000 0.452 709 N N -0.177 118.424 118.700 -0.166 0.000 2.166 709 N HA -0.140 4.599 4.740 -0.003 0.000 0.186 709 N C 1.698 177.040 175.510 -0.279 0.000 1.019 709 N CA 1.442 54.355 53.050 -0.229 0.000 0.856 709 N CB -0.418 38.025 38.487 -0.072 0.000 0.993 709 N HN 0.419 nan 8.380 nan 0.000 0.426 710 F N 1.161 120.949 119.950 -0.271 0.000 2.134 710 F HA -0.048 4.477 4.527 -0.003 0.000 0.299 710 F C 2.508 177.974 175.800 -0.557 0.000 1.097 710 F CA 1.360 59.065 58.000 -0.492 0.000 1.264 710 F CB -0.870 37.882 39.000 -0.414 0.000 1.001 710 F HN 0.067 nan 8.300 nan 0.000 0.479 711 G N 0.321 109.071 108.800 -0.084 0.000 2.421 711 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.216 711 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.216 711 G C 1.732 176.596 174.900 -0.060 0.000 1.171 711 G CA 0.889 45.974 45.100 -0.025 0.000 0.775 711 G HN 0.198 nan 8.290 nan 0.000 0.543 712 I N 0.962 121.410 120.570 -0.204 0.000 2.194 712 I HA -0.144 4.024 4.170 -0.003 0.000 0.246 712 I C 2.939 179.027 176.117 -0.047 0.000 1.093 712 I CA 0.888 62.067 61.300 -0.200 0.000 1.355 712 I CB -1.061 36.660 38.000 -0.464 0.000 1.046 712 I HN 0.047 nan 8.210 nan 0.000 0.413 713 V N -0.303 119.549 119.914 -0.103 0.000 2.453 713 V HA -0.255 3.863 4.120 -0.003 0.000 0.247 713 V C 2.230 178.429 176.094 0.176 0.000 1.048 713 V CA 1.430 63.718 62.300 -0.019 0.000 1.049 713 V CB -0.741 30.995 31.823 -0.145 0.000 0.672 713 V HN 0.362 nan 8.190 nan 0.000 0.457 714 Y N 0.324 120.683 120.300 0.097 0.000 2.561 714 Y HA 0.330 4.878 4.550 -0.003 0.000 0.291 714 Y C 1.468 177.435 175.900 0.110 0.000 1.141 714 Y CA 0.132 58.300 58.100 0.113 0.000 1.303 714 Y CB 0.354 38.887 38.460 0.121 0.000 1.015 714 Y HN 0.430 nan 8.280 nan 0.000 0.547 715 G N 1.715 110.665 108.800 0.251 0.000 2.798 715 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.658 715 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.658 715 G C -0.780 174.225 174.900 0.175 0.000 1.148 715 G CA -0.923 44.294 45.100 0.194 0.000 1.200 715 G HN 0.127 nan 8.290 nan 0.000 0.519 716 I N 1.851 122.510 120.570 0.149 0.000 2.932 716 I HA 0.461 4.629 4.170 -0.003 0.000 0.295 716 I C 0.827 177.032 176.117 0.148 0.000 1.227 716 I CA 1.276 62.650 61.300 0.123 0.000 1.429 716 I CB 0.981 39.044 38.000 0.105 0.000 1.339 716 I HN 1.455 nan 8.210 nan 0.000 0.589 717 S N 3.647 119.429 115.700 0.136 0.000 2.584 717 S HA 0.320 4.788 4.470 -0.003 0.000 0.280 717 S C 0.076 174.766 174.600 0.150 0.000 1.162 717 S CA -0.333 57.964 58.200 0.162 0.000 0.951 717 S CB 1.098 64.404 63.200 0.178 0.000 1.108 717 S HN 0.667 nan 8.310 nan 0.000 0.464 718 D N 2.312 122.808 120.400 0.161 0.000 2.104 718 D HA -0.257 4.381 4.640 -0.003 0.000 0.194 718 D C 1.440 177.824 176.300 0.140 0.000 0.994 718 D CA 1.703 55.780 54.000 0.128 0.000 0.830 718 D CB -0.623 40.250 40.800 0.121 0.000 0.959 718 D HN 0.623 nan 8.370 nan 0.000 0.452 719 Y N 1.683 122.018 120.300 0.059 0.000 2.128 719 Y HA -0.090 4.458 4.550 -0.003 0.000 0.284 719 Y C 2.615 178.538 175.900 0.039 0.000 1.154 719 Y CA 2.218 60.345 58.100 0.046 0.000 1.149 719 Y CB -0.735 37.762 38.460 0.061 0.000 0.976 719 Y HN 0.037 nan 8.280 nan 0.000 0.505 720 G N 0.196 108.980 108.800 -0.027 0.000 2.418 720 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.217 720 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.217 720 G C 1.607 176.453 174.900 -0.090 0.000 1.158 720 G CA 1.030 46.056 45.100 -0.124 0.000 0.771 720 G HN 0.459 nan 8.290 nan 0.000 0.545 721 L N 1.349 122.565 121.223 -0.010 0.000 2.056 721 L HA 0.208 4.546 4.340 -0.003 0.000 0.207 721 L C 3.070 179.929 176.870 -0.019 0.000 1.078 721 L CA 2.063 56.910 54.840 0.012 0.000 0.749 721 L CB -0.754 41.335 42.059 0.051 0.000 0.901 721 L HN 0.232 nan 8.230 nan 0.000 0.433 722 A N -0.812 121.981 122.820 -0.046 0.000 1.883 722 A HA -0.316 4.003 4.320 -0.003 0.000 0.217 722 A C 2.272 179.801 177.584 -0.092 0.000 1.186 722 A CA 1.966 53.966 52.037 -0.061 0.000 0.624 722 A CB -0.803 18.174 19.000 -0.039 0.000 0.822 722 A HN 0.610 nan 8.150 nan 0.000 0.444 723 Q N 0.608 120.297 119.800 -0.184 0.000 2.050 723 Q HA -0.201 4.137 4.340 -0.003 0.000 0.202 723 Q C 2.006 177.942 176.000 -0.106 0.000 0.980 723 Q CA 2.267 57.953 55.803 -0.195 0.000 0.840 723 Q CB -0.484 28.045 28.738 -0.347 0.000 0.898 723 Q HN 0.729 nan 8.270 nan 0.000 0.424 724 N N -0.318 118.330 118.700 -0.087 0.000 2.166 724 N HA -0.136 4.602 4.740 -0.003 0.000 0.186 724 N C 1.358 176.857 175.510 -0.019 0.000 1.019 724 N CA 1.320 54.340 53.050 -0.049 0.000 0.856 724 N CB -0.049 38.418 38.487 -0.034 0.000 0.993 724 N HN 0.412 nan 8.380 nan 0.000 0.426 725 L N 0.468 121.692 121.223 0.003 0.000 2.592 725 L HA 0.131 4.469 4.340 -0.003 0.000 0.227 725 L C -0.091 176.793 176.870 0.022 0.000 1.127 725 L CA -0.006 54.856 54.840 0.038 0.000 0.884 725 L CB -0.229 41.890 42.059 0.100 0.000 1.065 725 L HN 0.113 nan 8.230 nan 0.000 0.457 726 N N 1.622 120.319 118.700 -0.005 0.000 2.738 726 N HA -0.182 4.556 4.740 -0.003 0.000 0.249 726 N C -0.420 175.089 175.510 -0.002 0.000 1.047 726 N CA 1.262 54.309 53.050 -0.004 0.000 0.707 726 N CB -1.477 37.015 38.487 0.009 0.000 0.937 726 N HN 0.530 nan 8.380 nan 0.000 0.545 727 I N -4.953 115.607 120.570 -0.018 0.000 3.322 727 I HA 0.594 4.762 4.170 -0.003 0.000 0.313 727 I C 0.598 176.689 176.117 -0.044 0.000 1.129 727 I CA -1.046 60.233 61.300 -0.035 0.000 0.963 727 I CB 1.857 39.816 38.000 -0.068 0.000 1.273 727 I HN -0.066 nan 8.210 nan 0.000 0.473 728 S N 0.445 116.111 115.700 -0.057 0.000 2.593 728 S HA 0.197 4.665 4.470 -0.003 0.000 0.269 728 S C 1.087 175.660 174.600 -0.046 0.000 1.334 728 S CA -0.166 58.011 58.200 -0.039 0.000 1.015 728 S CB 0.807 63.983 63.200 -0.039 0.000 0.912 728 S HN 0.790 nan 8.310 nan 0.000 0.541 729 R N 2.189 122.690 120.500 0.000 0.000 2.092 729 R HA -0.069 4.269 4.340 -0.003 0.000 0.231 729 R C 2.193 178.491 176.300 -0.005 0.000 1.119 729 R CA 1.820 57.935 56.100 0.025 0.000 0.970 729 R CB -0.306 30.040 30.300 0.077 0.000 0.864 729 R HN 0.822 nan 8.270 nan 0.000 0.440 730 K N 0.072 120.462 120.400 -0.016 0.000 2.057 730 K HA -0.155 4.163 4.320 -0.003 0.000 0.207 730 K C 1.637 178.195 176.600 -0.070 0.000 1.049 730 K CA 1.696 57.971 56.287 -0.020 0.000 0.931 730 K CB -0.223 32.269 32.500 -0.012 0.000 0.714 730 K HN 0.267 nan 8.250 nan 0.000 0.440 731 E N 1.076 121.195 120.200 -0.135 0.000 2.077 731 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 731 E C 2.208 178.508 176.600 -0.501 0.000 0.989 731 E CA 1.171 57.394 56.400 -0.295 0.000 0.800 731 E CB -0.181 29.334 29.700 -0.308 0.000 0.746 731 E HN 0.506 nan 8.360 nan 0.000 0.452 732 A N 1.361 123.981 122.820 -0.332 0.000 1.902 732 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 732 A C 2.374 179.918 177.584 -0.067 0.000 1.181 732 A CA 1.640 53.535 52.037 -0.236 0.000 0.623 732 A CB -0.620 18.334 19.000 -0.076 0.000 0.818 732 A HN 0.297 nan 8.150 nan 0.000 0.443 733 A N -0.070 122.737 122.820 -0.022 0.000 1.933 733 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 733 A C 1.890 179.525 177.584 0.085 0.000 1.175 733 A CA 1.617 53.689 52.037 0.058 0.000 0.628 733 A CB -0.506 18.531 19.000 0.062 0.000 0.814 733 A HN 0.657 nan 8.150 nan 0.000 0.444 734 E N -0.797 119.428 120.200 0.042 0.000 2.106 734 E HA -0.130 4.218 4.350 -0.003 0.000 0.192 734 E C 1.758 178.516 176.600 0.263 0.000 0.984 734 E CA 1.022 57.493 56.400 0.119 0.000 0.806 734 E CB -0.328 29.422 29.700 0.084 0.000 0.750 734 E HN 0.796 nan 8.360 nan 0.000 0.458 735 F N 0.878 120.862 119.950 0.056 0.000 2.102 735 F HA -0.195 4.330 4.527 -0.003 0.000 0.298 735 F C 2.405 178.200 175.800 -0.008 0.000 1.105 735 F CA 0.388 58.400 58.000 0.020 0.000 1.239 735 F CB -0.166 38.850 39.000 0.028 0.000 0.991 735 F HN -0.010 nan 8.300 nan 0.000 0.474 736 I N 0.191 120.876 120.570 0.193 0.000 2.226 736 I HA -0.308 3.861 4.170 -0.003 0.000 0.245 736 I C 2.409 178.559 176.117 0.055 0.000 1.100 736 I CA 1.450 62.756 61.300 0.011 0.000 1.374 736 I CB -0.516 37.511 38.000 0.045 0.000 1.057 736 I HN 0.207 nan 8.210 nan 0.000 0.413 737 E N 0.909 121.222 120.200 0.187 0.000 2.051 737 E HA -0.230 4.118 4.350 -0.003 0.000 0.192 737 E C 2.381 179.097 176.600 0.194 0.000 0.991 737 E CA 0.993 57.540 56.400 0.245 0.000 0.799 737 E CB 0.138 29.953 29.700 0.191 0.000 0.748 737 E HN 0.241 nan 8.360 nan 0.000 0.449 738 R N -0.190 120.395 120.500 0.140 0.000 2.096 738 R HA -0.169 4.169 4.340 -0.003 0.000 0.235 738 R C 2.170 178.493 176.300 0.038 0.000 1.127 738 R CA 1.225 57.366 56.100 0.069 0.000 0.968 738 R CB -1.122 29.192 30.300 0.025 0.000 0.861 738 R HN 0.413 nan 8.270 nan 0.000 0.440 739 Y N 0.457 120.716 120.300 -0.068 0.000 2.145 739 Y HA -0.230 4.318 4.550 -0.003 0.000 0.286 739 Y C 1.893 177.846 175.900 0.090 0.000 1.145 739 Y CA 1.561 59.630 58.100 -0.053 0.000 1.148 739 Y CB -0.372 37.925 38.460 -0.272 0.000 0.981 739 Y HN -0.129 nan 8.280 nan 0.000 0.507 740 F N 0.866 120.979 119.950 0.272 0.000 2.293 740 F HA -0.114 4.411 4.527 -0.003 0.000 0.300 740 F C 2.237 178.059 175.800 0.037 0.000 1.086 740 F CA 1.399 59.509 58.000 0.184 0.000 1.375 740 F CB -0.733 38.390 39.000 0.205 0.000 1.045 740 F HN 0.195 nan 8.300 nan 0.000 0.516 741 E N -0.658 119.640 120.200 0.162 0.000 2.106 741 E HA -0.122 4.226 4.350 -0.003 0.000 0.192 741 E C 2.214 178.758 176.600 -0.095 0.000 0.984 741 E CA 1.357 57.781 56.400 0.040 0.000 0.806 741 E CB -0.156 29.556 29.700 0.020 0.000 0.750 741 E HN 0.221 nan 8.360 nan 0.000 0.458 742 S N -0.087 115.476 115.700 -0.229 0.000 2.446 742 S HA 0.043 4.511 4.470 -0.003 0.000 0.225 742 S C 0.340 174.437 174.600 -0.839 0.000 1.016 742 S CA 0.504 58.370 58.200 -0.555 0.000 0.943 742 S CB 0.187 62.952 63.200 -0.726 0.000 0.786 742 S HN 0.114 nan 8.310 nan 0.000 0.508 743 F N 1.596 121.384 119.950 -0.270 0.000 2.523 743 F HA 0.350 4.875 4.527 -0.003 0.000 0.322 743 F C -1.883 173.932 175.800 0.024 0.000 1.361 743 F CA -2.144 55.743 58.000 -0.188 0.000 1.151 743 F CB 1.167 39.933 39.000 -0.391 0.000 1.391 743 F HN -0.020 nan 8.300 nan 0.000 0.566 744 P HA -0.150 nan 4.420 nan 0.000 0.219 744 P C 1.709 179.088 177.300 0.131 0.000 1.146 744 P CA 1.489 64.660 63.100 0.118 0.000 0.808 744 P CB 0.320 32.045 31.700 0.042 0.000 0.779 745 G N 0.265 109.150 108.800 0.142 0.000 2.408 745 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.217 745 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.217 745 G C 1.720 176.741 174.900 0.202 0.000 1.150 745 G CA 0.506 45.688 45.100 0.137 0.000 0.776 745 G HN 0.177 nan 8.290 nan 0.000 0.542 746 V N 0.711 120.799 119.914 0.289 0.000 2.358 746 V HA -0.127 3.991 4.120 -0.003 0.000 0.246 746 V C 2.668 178.992 176.094 0.383 0.000 1.047 746 V CA 2.135 64.665 62.300 0.385 0.000 1.035 746 V CB -0.325 31.797 31.823 0.499 0.000 0.658 746 V HN 0.402 nan 8.190 nan 0.000 0.452 747 K N 0.406 120.981 120.400 0.291 0.000 2.032 747 K HA -0.260 4.058 4.320 -0.003 0.000 0.209 747 K C 2.386 178.913 176.600 -0.123 0.000 1.048 747 K CA 2.013 58.179 56.287 -0.201 0.000 0.927 747 K CB -0.164 32.152 32.500 -0.307 0.000 0.712 747 K HN 0.344 nan 8.250 nan 0.000 0.441 748 R N -0.362 120.141 120.500 0.004 0.000 2.091 748 R HA -0.224 4.114 4.340 -0.003 0.000 0.238 748 R C 2.371 178.687 176.300 0.027 0.000 1.136 748 R CA 1.848 57.950 56.100 0.004 0.000 0.959 748 R CB -0.623 29.700 30.300 0.038 0.000 0.856 748 R HN 0.349 nan 8.270 nan 0.000 0.437 749 Y N 0.574 120.876 120.300 0.004 0.000 2.145 749 Y HA -0.224 4.324 4.550 -0.003 0.000 0.286 749 Y C 1.973 177.876 175.900 0.006 0.000 1.145 749 Y CA 1.865 59.973 58.100 0.012 0.000 1.148 749 Y CB -0.129 38.355 38.460 0.041 0.000 0.981 749 Y HN 0.046 nan 8.280 nan 0.000 0.507 750 M N 0.534 120.036 119.600 -0.162 0.000 2.117 750 M HA -0.203 4.275 4.480 -0.003 0.000 0.262 750 M C 2.010 178.165 176.300 -0.242 0.000 1.065 750 M CA 1.747 56.907 55.300 -0.234 0.000 1.114 750 M CB -1.236 31.367 32.600 0.005 0.000 1.361 750 M HN 0.420 nan 8.290 nan 0.000 0.408 751 E N 0.100 120.186 120.200 -0.190 0.000 2.051 751 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 751 E C 1.839 178.344 176.600 -0.158 0.000 0.991 751 E CA 1.178 57.485 56.400 -0.154 0.000 0.799 751 E CB -0.239 29.382 29.700 -0.132 0.000 0.748 751 E HN 0.644 nan 8.360 nan 0.000 0.449 752 N N 0.468 119.065 118.700 -0.171 0.000 2.188 752 N HA -0.138 4.600 4.740 -0.003 0.000 0.184 752 N C 1.949 177.335 175.510 -0.207 0.000 1.018 752 N CA 0.420 53.379 53.050 -0.152 0.000 0.858 752 N CB -0.021 38.409 38.487 -0.095 0.000 0.989 752 N HN 0.037 nan 8.380 nan 0.000 0.426 753 I N 0.895 121.244 120.570 -0.368 0.000 2.394 753 I HA -0.161 4.007 4.170 -0.003 0.000 0.251 753 I C 1.819 177.802 176.117 -0.224 0.000 1.136 753 I CA 0.928 62.015 61.300 -0.356 0.000 1.425 753 I CB -0.062 37.554 38.000 -0.640 0.000 1.079 753 I HN -0.096 nan 8.210 nan 0.000 0.425 754 V N 0.286 120.080 119.914 -0.201 0.000 2.427 754 V HA -0.287 3.831 4.120 -0.003 0.000 0.248 754 V C 2.443 178.471 176.094 -0.110 0.000 1.051 754 V CA 2.064 64.286 62.300 -0.130 0.000 1.048 754 V CB -0.813 30.948 31.823 -0.105 0.000 0.666 754 V HN 0.560 nan 8.190 nan 0.000 0.456 755 Q N -0.042 119.691 119.800 -0.112 0.000 2.124 755 Q HA -0.265 4.073 4.340 -0.003 0.000 0.202 755 Q C 2.308 178.248 176.000 -0.099 0.000 0.977 755 Q CA 2.056 57.805 55.803 -0.090 0.000 0.850 755 Q CB -0.081 28.608 28.738 -0.081 0.000 0.901 755 Q HN 0.754 nan 8.270 nan 0.000 0.429 756 E N -0.524 119.603 120.200 -0.121 0.000 2.072 756 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 756 E C 1.822 178.316 176.600 -0.178 0.000 0.985 756 E CA 0.853 57.168 56.400 -0.142 0.000 0.801 756 E CB -0.110 29.504 29.700 -0.144 0.000 0.750 756 E HN 0.471 nan 8.360 nan 0.000 0.452 757 A N 1.545 124.271 122.820 -0.158 0.000 1.940 757 A HA -0.232 4.086 4.320 -0.003 0.000 0.219 757 A C 2.086 179.604 177.584 -0.110 0.000 1.176 757 A CA 1.768 53.715 52.037 -0.150 0.000 0.631 757 A CB -0.443 18.496 19.000 -0.101 0.000 0.814 757 A HN 0.178 nan 8.150 nan 0.000 0.446 758 K N -0.848 119.500 120.400 -0.087 0.000 2.057 758 K HA -0.175 4.143 4.320 -0.003 0.000 0.206 758 K C 2.347 178.913 176.600 -0.056 0.000 1.050 758 K CA 1.409 57.662 56.287 -0.056 0.000 0.935 758 K CB -0.189 32.283 32.500 -0.048 0.000 0.715 758 K HN 0.529 nan 8.250 nan 0.000 0.439 759 Q N 1.008 120.761 119.800 -0.078 0.000 2.079 759 Q HA -0.151 4.187 4.340 -0.003 0.000 0.200 759 Q C 1.432 177.383 176.000 -0.081 0.000 0.974 759 Q CA 1.648 57.409 55.803 -0.069 0.000 0.840 759 Q CB 0.186 28.880 28.738 -0.074 0.000 0.898 759 Q HN 0.284 nan 8.270 nan 0.000 0.430 760 K N -1.642 118.658 120.400 -0.166 0.000 2.284 760 K HA 0.085 4.403 4.320 -0.003 0.000 0.198 760 K C 1.087 177.626 176.600 -0.101 0.000 1.048 760 K CA 0.647 56.793 56.287 -0.236 0.000 0.987 760 K CB 0.480 32.593 32.500 -0.646 0.000 0.800 760 K HN 0.424 nan 8.250 nan 0.000 0.486 761 G N 0.962 109.717 108.800 -0.076 0.000 2.176 761 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.232 761 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.232 761 G C -0.161 174.865 174.900 0.211 0.000 0.986 761 G CA 0.546 45.722 45.100 0.128 0.000 0.643 761 G HN 0.389 nan 8.290 nan 0.000 0.522 762 Y N -2.150 118.121 120.300 -0.047 0.000 2.725 762 Y HA 0.740 5.288 4.550 -0.003 0.000 0.333 762 Y C -0.379 175.436 175.900 -0.141 0.000 1.242 762 Y CA -1.206 56.783 58.100 -0.185 0.000 1.059 762 Y CB 0.892 39.022 38.460 -0.549 0.000 1.306 762 Y HN 1.024 nan 8.280 nan 0.000 0.454 763 V N -0.904 119.015 119.914 0.008 0.000 3.001 763 V HA 0.999 5.117 4.120 -0.003 0.000 0.314 763 V C -0.481 175.679 176.094 0.111 0.000 1.099 763 V CA -0.210 62.082 62.300 -0.013 0.000 0.989 763 V CB 1.306 33.118 31.823 -0.017 0.000 1.040 763 V HN 1.400 nan 8.190 nan 0.000 0.434 764 T N -0.788 113.827 114.554 0.102 0.000 2.907 764 T HA 0.832 5.180 4.350 -0.003 0.000 0.290 764 T C 0.001 174.746 174.700 0.076 0.000 1.066 764 T CA -0.009 62.158 62.100 0.112 0.000 1.012 764 T CB 1.732 70.710 68.868 0.183 0.000 1.184 764 T HN 1.511 nan 8.240 nan 0.000 0.522 765 T N -0.915 113.667 114.554 0.046 0.000 2.937 765 T HA 0.519 4.867 4.350 -0.003 0.000 0.283 765 T C 1.560 176.236 174.700 -0.041 0.000 1.012 765 T CA -1.130 60.975 62.100 0.008 0.000 0.997 765 T CB 0.565 69.425 68.868 -0.014 0.000 1.136 765 T HN 0.523 nan 8.240 nan 0.000 0.551 766 L N -0.250 120.932 121.223 -0.069 0.000 2.043 766 L HA -0.040 4.298 4.340 -0.003 0.000 0.212 766 L C 1.939 178.629 176.870 -0.300 0.000 1.075 766 L CA 1.430 56.193 54.840 -0.127 0.000 0.752 766 L CB -0.527 41.464 42.059 -0.112 0.000 0.891 766 L HN 0.587 nan 8.230 nan 0.000 0.432 767 L N -0.786 120.281 121.223 -0.261 0.000 2.728 767 L HA 0.131 4.469 4.340 -0.003 0.000 0.235 767 L C 0.130 176.818 176.870 -0.304 0.000 1.197 767 L CA -0.195 54.444 54.840 -0.336 0.000 0.992 767 L CB -0.365 41.608 42.059 -0.144 0.000 1.263 767 L HN 0.364 nan 8.230 nan 0.000 0.484 768 H N -1.308 117.765 119.070 0.005 0.000 3.049 768 H HA -0.160 4.394 4.556 -0.003 0.000 0.250 768 H C 0.896 176.209 175.328 -0.026 0.000 1.219 768 H CA 0.444 56.492 56.048 0.000 0.000 1.117 768 H CB -1.249 28.514 29.762 0.001 0.000 1.251 768 H HN 0.445 nan 8.280 nan 0.000 0.338 769 R N 1.612 122.132 120.500 0.033 0.000 2.641 769 R HA 0.371 4.709 4.340 -0.003 0.000 0.269 769 R C 0.737 177.016 176.300 -0.036 0.000 1.074 769 R CA -0.103 55.984 56.100 -0.021 0.000 1.133 769 R CB 0.795 31.074 30.300 -0.036 0.000 1.029 769 R HN 0.484 nan 8.270 nan 0.000 0.488 770 R N 1.871 122.305 120.500 -0.110 0.000 2.836 770 R HA 0.511 4.849 4.340 -0.003 0.000 0.269 770 R C -1.374 174.807 176.300 -0.199 0.000 1.010 770 R CA -1.120 54.888 56.100 -0.153 0.000 0.930 770 R CB 1.618 31.725 30.300 -0.322 0.000 1.218 770 R HN 0.562 nan 8.270 nan 0.000 0.473 771 R N 2.026 122.414 120.500 -0.187 0.000 2.515 771 R HA 0.272 4.610 4.340 -0.003 0.000 0.291 771 R C -1.562 174.649 176.300 -0.149 0.000 1.046 771 R CA -0.651 55.369 56.100 -0.134 0.000 0.914 771 R CB 1.303 31.573 30.300 -0.051 0.000 1.191 771 R HN 0.692 nan 8.270 nan 0.000 0.435 772 Y N 4.191 124.518 120.300 0.044 0.000 2.359 772 Y HA 0.244 4.792 4.550 -0.003 0.000 0.330 772 Y C 0.429 176.347 175.900 0.030 0.000 1.143 772 Y CA -0.174 57.972 58.100 0.075 0.000 1.318 772 Y CB 1.085 39.566 38.460 0.036 0.000 1.234 772 Y HN 0.382 nan 8.280 nan 0.000 0.522 773 L N 6.501 127.820 121.223 0.160 0.000 2.556 773 L HA 0.247 4.585 4.340 -0.003 0.000 0.243 773 L C -1.709 175.195 176.870 0.057 0.000 1.331 773 L CA -1.381 53.495 54.840 0.060 0.000 0.927 773 L CB 1.022 43.084 42.059 0.005 0.000 1.219 773 L HN 0.522 nan 8.230 nan 0.000 0.490 774 P HA -0.148 nan 4.420 nan 0.000 0.220 774 P C 0.487 177.798 177.300 0.018 0.000 1.148 774 P CA 1.054 64.181 63.100 0.046 0.000 0.803 774 P CB 0.460 32.183 31.700 0.038 0.000 0.782 775 D N -0.394 120.007 120.400 0.002 0.000 2.348 775 D HA -0.064 4.574 4.640 -0.003 0.000 0.216 775 D C 1.719 178.014 176.300 -0.010 0.000 0.970 775 D CA 0.287 54.283 54.000 -0.006 0.000 0.889 775 D CB -0.741 40.046 40.800 -0.022 0.000 0.912 775 D HN 0.148 nan 8.370 nan 0.000 0.524 776 I N 0.701 121.263 120.570 -0.012 0.000 2.700 776 I HA -0.189 3.979 4.170 -0.003 0.000 0.261 776 I C 1.711 177.819 176.117 -0.015 0.000 1.219 776 I CA 1.230 62.518 61.300 -0.020 0.000 1.463 776 I CB -0.085 37.901 38.000 -0.023 0.000 1.092 776 I HN -0.013 nan 8.210 nan 0.000 0.452 777 T N -3.660 110.892 114.554 -0.003 0.000 3.085 777 T HA 0.219 4.567 4.350 -0.003 0.000 0.264 777 T C 0.891 175.595 174.700 0.007 0.000 1.019 777 T CA 0.065 62.166 62.100 0.001 0.000 0.910 777 T CB -0.422 68.449 68.868 0.006 0.000 1.059 777 T HN 0.183 nan 8.240 nan 0.000 0.542 778 S N 0.895 116.600 115.700 0.008 0.000 2.568 778 S HA 0.243 4.712 4.470 -0.003 0.000 0.282 778 S C 1.047 175.662 174.600 0.025 0.000 1.338 778 S CA -0.497 57.714 58.200 0.017 0.000 1.045 778 S CB 0.626 63.838 63.200 0.020 0.000 0.873 778 S HN 0.361 nan 8.310 nan 0.000 0.516 779 R N 2.156 122.676 120.500 0.034 0.000 2.317 779 R HA 0.247 4.585 4.340 -0.003 0.000 0.208 779 R C 0.308 176.649 176.300 0.069 0.000 0.914 779 R CA 0.017 56.146 56.100 0.047 0.000 1.060 779 R CB -0.187 30.136 30.300 0.039 0.000 1.015 779 R HN 0.553 nan 8.270 nan 0.000 0.498 780 N N 0.590 119.330 118.700 0.067 0.000 2.420 780 N HA -0.063 4.675 4.740 -0.003 0.000 0.249 780 N C 0.475 176.057 175.510 0.120 0.000 1.033 780 N CA -0.066 53.041 53.050 0.094 0.000 0.944 780 N CB 0.427 38.959 38.487 0.074 0.000 1.113 780 N HN 0.002 nan 8.380 nan 0.000 0.502 781 F N 5.672 125.633 119.950 0.019 0.000 2.087 781 F HA -0.279 4.246 4.527 -0.003 0.000 0.299 781 F C 1.640 177.459 175.800 0.032 0.000 1.100 781 F CA 1.742 59.754 58.000 0.020 0.000 1.226 781 F CB -0.016 38.986 39.000 0.004 0.000 0.983 781 F HN 0.524 nan 8.300 nan 0.000 0.479 782 N N 0.462 119.279 118.700 0.194 0.000 2.084 782 N HA -0.159 4.579 4.740 -0.003 0.000 0.190 782 N C 2.057 177.586 175.510 0.030 0.000 1.030 782 N CA 1.875 54.977 53.050 0.086 0.000 0.849 782 N CB -0.805 37.762 38.487 0.133 0.000 1.012 782 N HN 0.278 nan 8.380 nan 0.000 0.423 783 V N 1.538 121.491 119.914 0.065 0.000 2.343 783 V HA -0.182 3.936 4.120 -0.003 0.000 0.247 783 V C 2.564 178.686 176.094 0.046 0.000 1.051 783 V CA 1.494 63.849 62.300 0.092 0.000 1.036 783 V CB -0.479 31.387 31.823 0.073 0.000 0.654 783 V HN 0.292 nan 8.190 nan 0.000 0.451 784 R N 0.048 120.530 120.500 -0.030 0.000 2.081 784 R HA -0.149 4.189 4.340 -0.003 0.000 0.235 784 R C 2.489 178.725 176.300 -0.107 0.000 1.131 784 R CA 1.862 57.920 56.100 -0.070 0.000 0.960 784 R CB -0.302 29.942 30.300 -0.093 0.000 0.856 784 R HN 0.484 nan 8.270 nan 0.000 0.436 785 S N 0.288 115.851 115.700 -0.229 0.000 2.382 785 S HA -0.137 4.331 4.470 -0.003 0.000 0.228 785 S C 1.444 176.069 174.600 0.042 0.000 1.027 785 S CA 1.204 59.278 58.200 -0.211 0.000 0.991 785 S CB -0.350 62.584 63.200 -0.444 0.000 0.823 785 S HN 0.405 nan 8.310 nan 0.000 0.469 786 F N 1.950 121.844 119.950 -0.093 0.000 2.134 786 F HA -0.210 4.315 4.527 -0.003 0.000 0.299 786 F C 2.452 178.239 175.800 -0.022 0.000 1.097 786 F CA 0.752 58.733 58.000 -0.031 0.000 1.264 786 F CB -0.222 38.771 39.000 -0.012 0.000 1.001 786 F HN 0.269 nan 8.300 nan 0.000 0.479 787 A N 0.161 123.016 122.820 0.057 0.000 1.930 787 A HA -0.205 4.113 4.320 -0.003 0.000 0.217 787 A C 1.909 179.483 177.584 -0.016 0.000 1.175 787 A CA 1.725 53.727 52.037 -0.057 0.000 0.627 787 A CB -0.712 18.256 19.000 -0.053 0.000 0.815 787 A HN 0.533 nan 8.150 nan 0.000 0.443 788 E N -0.613 119.590 120.200 0.004 0.000 2.106 788 E HA -0.157 4.191 4.350 -0.003 0.000 0.192 788 E C 2.315 178.937 176.600 0.038 0.000 0.984 788 E CA 0.895 57.293 56.400 -0.003 0.000 0.806 788 E CB -0.133 29.552 29.700 -0.026 0.000 0.750 788 E HN 0.524 nan 8.360 nan 0.000 0.458 789 R N 0.194 120.753 120.500 0.098 0.000 2.081 789 R HA -0.066 4.272 4.340 -0.003 0.000 0.235 789 R C 2.374 178.750 176.300 0.127 0.000 1.131 789 R CA 1.358 57.544 56.100 0.145 0.000 0.960 789 R CB -0.112 30.322 30.300 0.222 0.000 0.856 789 R HN 0.190 nan 8.270 nan 0.000 0.436 790 M N -0.397 119.256 119.600 0.089 0.000 2.159 790 M HA -0.131 4.347 4.480 -0.003 0.000 0.263 790 M C 2.439 178.756 176.300 0.028 0.000 1.063 790 M CA 1.670 56.989 55.300 0.032 0.000 1.110 790 M CB -0.247 32.305 32.600 -0.079 0.000 1.374 790 M HN 0.231 nan 8.290 nan 0.000 0.411 791 A N 0.238 123.063 122.820 0.008 0.000 1.972 791 A HA -0.149 4.169 4.320 -0.003 0.000 0.219 791 A C 2.096 179.686 177.584 0.010 0.000 1.169 791 A CA 1.560 53.590 52.037 -0.012 0.000 0.635 791 A CB -0.540 18.430 19.000 -0.049 0.000 0.810 791 A HN 0.493 nan 8.150 nan 0.000 0.446 792 M N -1.060 118.566 119.600 0.043 0.000 2.287 792 M HA -0.038 4.440 4.480 -0.003 0.000 0.266 792 M C 2.167 178.577 176.300 0.182 0.000 1.079 792 M CA 1.281 56.642 55.300 0.101 0.000 1.146 792 M CB -0.343 32.324 32.600 0.111 0.000 1.374 792 M HN 0.603 nan 8.290 nan 0.000 0.435 793 N N 0.037 118.828 118.700 0.153 0.000 2.220 793 N HA -0.093 4.645 4.740 -0.003 0.000 0.182 793 N C 1.409 176.994 175.510 0.126 0.000 1.023 793 N CA 1.524 54.672 53.050 0.163 0.000 0.856 793 N CB 0.041 38.638 38.487 0.184 0.000 0.997 793 N HN 0.146 nan 8.380 nan 0.000 0.429 794 T N 1.841 116.451 114.554 0.093 0.000 2.653 794 T HA -0.085 4.263 4.350 -0.003 0.000 0.268 794 T C -0.996 173.745 174.700 0.068 0.000 1.035 794 T CA 1.562 63.701 62.100 0.065 0.000 1.154 794 T CB -1.077 67.812 68.868 0.036 0.000 0.862 794 T HN 0.395 nan 8.240 nan 0.000 0.441 795 P HA 0.082 nan 4.420 nan 0.000 0.220 795 P C 1.267 178.604 177.300 0.062 0.000 1.148 795 P CA 0.784 63.939 63.100 0.093 0.000 0.803 795 P CB -0.098 31.704 31.700 0.171 0.000 0.782 796 I N -1.153 119.461 120.570 0.073 0.000 2.206 796 I HA -0.182 3.986 4.170 -0.003 0.000 0.239 796 I C 2.654 178.781 176.117 0.018 0.000 1.078 796 I CA 1.217 62.534 61.300 0.028 0.000 1.367 796 I CB -0.598 37.429 38.000 0.046 0.000 1.078 796 I HN -0.092 nan 8.210 nan 0.000 0.413 797 Q N 0.915 120.746 119.800 0.051 0.000 2.084 797 Q HA -0.172 4.166 4.340 -0.003 0.000 0.202 797 Q C 2.181 178.198 176.000 0.028 0.000 0.978 797 Q CA 1.906 57.737 55.803 0.046 0.000 0.844 797 Q CB -0.242 28.538 28.738 0.070 0.000 0.898 797 Q HN 0.586 nan 8.270 nan 0.000 0.426 798 G N -0.541 108.276 108.800 0.029 0.000 2.402 798 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.216 798 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.216 798 G C 1.466 176.363 174.900 -0.005 0.000 1.162 798 G CA 0.851 45.963 45.100 0.019 0.000 0.777 798 G HN 0.311 nan 8.290 nan 0.000 0.539 799 S N 0.920 116.609 115.700 -0.020 0.000 2.402 799 S HA 0.045 4.513 4.470 -0.003 0.000 0.229 799 S C 2.733 177.280 174.600 -0.088 0.000 1.021 799 S CA 1.032 59.199 58.200 -0.055 0.000 0.974 799 S CB -0.244 62.922 63.200 -0.058 0.000 0.800 799 S HN 0.566 nan 8.310 nan 0.000 0.484 800 A N 1.472 124.243 122.820 -0.083 0.000 1.930 800 A HA 0.155 4.473 4.320 -0.003 0.000 0.217 800 A C 2.316 179.853 177.584 -0.078 0.000 1.175 800 A CA 1.562 53.525 52.037 -0.124 0.000 0.627 800 A CB -0.921 18.025 19.000 -0.091 0.000 0.815 800 A HN 0.500 nan 8.150 nan 0.000 0.443 801 A N 0.195 123.005 122.820 -0.016 0.000 1.898 801 A HA -0.161 4.157 4.320 -0.003 0.000 0.216 801 A C 1.775 179.361 177.584 0.003 0.000 1.181 801 A CA 1.801 53.853 52.037 0.025 0.000 0.620 801 A CB -0.562 18.473 19.000 0.058 0.000 0.819 801 A HN 0.450 nan 8.150 nan 0.000 0.442 802 D N 0.268 120.655 120.400 -0.021 0.000 2.092 802 D HA -0.157 4.481 4.640 -0.003 0.000 0.193 802 D C 1.881 178.153 176.300 -0.047 0.000 0.994 802 D CA 1.425 55.406 54.000 -0.032 0.000 0.828 802 D CB -0.450 40.316 40.800 -0.058 0.000 0.963 802 D HN 0.524 nan 8.370 nan 0.000 0.450 803 I N 0.787 121.303 120.570 -0.089 0.000 2.127 803 I HA -0.245 3.924 4.170 -0.003 0.000 0.241 803 I C 2.601 178.698 176.117 -0.033 0.000 1.075 803 I CA 0.850 62.084 61.300 -0.110 0.000 1.334 803 I CB -0.170 37.682 38.000 -0.246 0.000 1.040 803 I HN -0.029 nan 8.210 nan 0.000 0.405 804 I N 0.598 121.162 120.570 -0.009 0.000 2.493 804 I HA -0.269 3.899 4.170 -0.003 0.000 0.254 804 I C 2.425 178.587 176.117 0.074 0.000 1.160 804 I CA 1.438 62.820 61.300 0.136 0.000 1.445 804 I CB -0.108 38.011 38.000 0.197 0.000 1.086 804 I HN 0.155 nan 8.210 nan 0.000 0.433 805 K N 0.561 120.979 120.400 0.030 0.000 2.057 805 K HA -0.238 4.080 4.320 -0.003 0.000 0.206 805 K C 2.154 178.757 176.600 0.005 0.000 1.050 805 K CA 1.438 57.731 56.287 0.009 0.000 0.935 805 K CB -0.108 32.396 32.500 0.007 0.000 0.715 805 K HN 0.239 nan 8.250 nan 0.000 0.439 806 K N 0.723 121.126 120.400 0.005 0.000 2.155 806 K HA -0.061 4.257 4.320 -0.003 0.000 0.203 806 K C 2.017 178.625 176.600 0.013 0.000 1.052 806 K CA 0.978 57.266 56.287 0.001 0.000 0.948 806 K CB -0.002 32.491 32.500 -0.011 0.000 0.728 806 K HN 0.097 nan 8.250 nan 0.000 0.448 807 A N 1.184 124.030 122.820 0.043 0.000 1.933 807 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 807 A C 2.091 179.687 177.584 0.021 0.000 1.175 807 A CA 1.561 53.632 52.037 0.056 0.000 0.628 807 A CB -0.439 18.646 19.000 0.142 0.000 0.814 807 A HN 0.333 nan 8.150 nan 0.000 0.444 808 M N -0.760 118.850 119.600 0.015 0.000 2.117 808 M HA -0.106 4.372 4.480 -0.003 0.000 0.262 808 M C 2.076 178.366 176.300 -0.016 0.000 1.065 808 M CA 1.585 56.880 55.300 -0.009 0.000 1.114 808 M CB -0.504 32.081 32.600 -0.025 0.000 1.361 808 M HN 0.402 nan 8.290 nan 0.000 0.408 809 I N 0.101 120.662 120.570 -0.014 0.000 2.179 809 I HA -0.303 3.866 4.170 -0.003 0.000 0.242 809 I C 1.887 177.992 176.117 -0.019 0.000 1.088 809 I CA 1.158 62.448 61.300 -0.018 0.000 1.357 809 I CB -0.584 37.407 38.000 -0.016 0.000 1.051 809 I HN 0.253 nan 8.210 nan 0.000 0.409 810 D N 0.711 121.101 120.400 -0.016 0.000 2.117 810 D HA -0.175 4.463 4.640 -0.003 0.000 0.197 810 D C 2.024 178.306 176.300 -0.031 0.000 0.987 810 D CA 1.107 55.094 54.000 -0.021 0.000 0.829 810 D CB -0.391 40.400 40.800 -0.015 0.000 0.961 810 D HN 0.161 nan 8.370 nan 0.000 0.460 811 L N 1.337 122.541 121.223 -0.032 0.000 2.012 811 L HA -0.182 4.156 4.340 -0.003 0.000 0.210 811 L C 1.601 178.442 176.870 -0.048 0.000 1.073 811 L CA 1.792 56.603 54.840 -0.048 0.000 0.748 811 L CB -0.846 41.186 42.059 -0.046 0.000 0.891 811 L HN -0.125 nan 8.230 nan 0.000 0.431 812 N N -0.311 118.369 118.700 -0.033 0.000 2.223 812 N HA -0.112 4.626 4.740 -0.003 0.000 0.185 812 N C 1.771 177.263 175.510 -0.031 0.000 1.016 812 N CA 1.427 54.461 53.050 -0.027 0.000 0.863 812 N CB -0.366 38.111 38.487 -0.017 0.000 0.983 812 N HN 0.562 nan 8.380 nan 0.000 0.429 813 A N 0.700 123.501 122.820 -0.032 0.000 1.898 813 A HA -0.063 4.255 4.320 -0.003 0.000 0.216 813 A C 2.140 179.700 177.584 -0.040 0.000 1.181 813 A CA 0.977 52.995 52.037 -0.032 0.000 0.620 813 A CB -0.193 18.790 19.000 -0.029 0.000 0.819 813 A HN 0.084 nan 8.150 nan 0.000 0.442 814 R N -0.240 120.231 120.500 -0.048 0.000 2.081 814 R HA -0.032 4.306 4.340 -0.003 0.000 0.235 814 R C 2.058 178.316 176.300 -0.070 0.000 1.131 814 R CA 1.209 57.273 56.100 -0.060 0.000 0.960 814 R CB -1.040 29.217 30.300 -0.070 0.000 0.856 814 R HN 0.592 nan 8.270 nan 0.000 0.436 815 L N 0.642 121.821 121.223 -0.073 0.000 2.083 815 L HA -0.162 4.176 4.340 -0.003 0.000 0.209 815 L C 2.680 179.514 176.870 -0.060 0.000 1.083 815 L CA 1.370 56.162 54.840 -0.080 0.000 0.752 815 L CB -0.392 41.624 42.059 -0.072 0.000 0.899 815 L HN 0.178 nan 8.230 nan 0.000 0.433 816 K N 0.480 120.854 120.400 -0.043 0.000 2.025 816 K HA -0.173 4.145 4.320 -0.003 0.000 0.207 816 K C 1.931 178.508 176.600 -0.038 0.000 1.049 816 K CA 1.339 57.606 56.287 -0.033 0.000 0.933 816 K CB 0.049 32.533 32.500 -0.027 0.000 0.714 816 K HN 0.314 nan 8.250 nan 0.000 0.438 817 E N 0.381 120.556 120.200 -0.042 0.000 2.085 817 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 817 E C 1.575 178.146 176.600 -0.047 0.000 0.994 817 E CA 0.998 57.374 56.400 -0.041 0.000 0.801 817 E CB 0.044 29.719 29.700 -0.042 0.000 0.743 817 E HN 0.313 nan 8.360 nan 0.000 0.453 818 E N 0.408 120.573 120.200 -0.059 0.000 2.502 818 E HA 0.001 4.349 4.350 -0.003 0.000 0.194 818 E C 0.026 176.586 176.600 -0.067 0.000 1.062 818 E CA 0.058 56.417 56.400 -0.069 0.000 0.867 818 E CB 0.132 29.777 29.700 -0.090 0.000 0.888 818 E HN 0.068 nan 8.360 nan 0.000 0.510 819 R N -0.056 120.410 120.500 -0.056 0.000 3.416 819 R HA -0.177 4.161 4.340 -0.003 0.000 0.263 819 R C -0.312 175.950 176.300 -0.063 0.000 1.053 819 R CA 0.275 56.347 56.100 -0.047 0.000 0.705 819 R CB -2.505 27.772 30.300 -0.038 0.000 1.124 819 R HN 0.160 nan 8.270 nan 0.000 0.444 820 L N -0.056 121.116 121.223 -0.085 0.000 2.418 820 L HA 0.113 4.451 4.340 -0.003 0.000 0.265 820 L C 1.738 178.545 176.870 -0.104 0.000 1.143 820 L CA -0.129 54.635 54.840 -0.126 0.000 0.809 820 L CB 0.820 42.776 42.059 -0.171 0.000 1.124 820 L HN 0.271 nan 8.230 nan 0.000 0.456 821 Q N 1.434 121.144 119.800 -0.149 0.000 2.424 821 Q HA 0.151 4.489 4.340 -0.003 0.000 0.204 821 Q C 0.483 176.384 176.000 -0.164 0.000 0.933 821 Q CA -0.124 55.629 55.803 -0.083 0.000 0.929 821 Q CB 0.385 29.073 28.738 -0.083 0.000 1.037 821 Q HN 0.760 nan 8.270 nan 0.000 0.511 822 A N 2.279 124.915 122.820 -0.308 0.000 2.531 822 A HA 0.085 4.403 4.320 -0.003 0.000 0.236 822 A C -0.205 177.289 177.584 -0.150 0.000 1.062 822 A CA 0.229 52.048 52.037 -0.364 0.000 0.760 822 A CB -0.104 18.680 19.000 -0.359 0.000 0.995 822 A HN 0.418 nan 8.150 nan 0.000 0.501 823 H N 0.194 119.255 119.070 -0.016 0.000 3.046 823 H HA 0.510 5.064 4.556 -0.003 0.000 0.361 823 H C -1.405 173.937 175.328 0.022 0.000 1.235 823 H CA -1.148 54.910 56.048 0.017 0.000 1.146 823 H CB 0.567 30.371 29.762 0.070 0.000 1.859 823 H HN 0.491 nan 8.280 nan 0.000 0.548 824 L N 2.045 123.386 121.223 0.197 0.000 2.461 824 L HA 0.005 4.343 4.340 -0.003 0.000 0.272 824 L C 1.016 177.996 176.870 0.182 0.000 1.197 824 L CA -0.094 54.821 54.840 0.125 0.000 0.836 824 L CB 0.558 42.650 42.059 0.056 0.000 1.105 824 L HN 0.590 nan 8.230 nan 0.000 0.477 825 L N 2.921 124.213 121.223 0.115 0.000 2.586 825 L HA 0.348 4.686 4.340 -0.003 0.000 0.204 825 L C -0.022 176.906 176.870 0.098 0.000 1.053 825 L CA 0.234 55.134 54.840 0.101 0.000 0.856 825 L CB 0.466 42.543 42.059 0.030 0.000 1.192 825 L HN 0.428 nan 8.230 nan 0.000 0.484 826 L N -0.943 120.298 121.223 0.031 0.000 2.479 826 L HA 0.479 4.817 4.340 -0.003 0.000 0.255 826 L C -1.126 175.745 176.870 0.002 0.000 1.026 826 L CA -0.559 54.337 54.840 0.093 0.000 0.842 826 L CB 2.256 44.308 42.059 -0.011 0.000 1.444 826 L HN -0.112 nan 8.230 nan 0.000 0.409 827 Q N 1.158 120.951 119.800 -0.012 0.000 2.285 827 Q HA 0.484 4.822 4.340 -0.003 0.000 0.269 827 Q C -1.889 174.094 176.000 -0.028 0.000 1.030 827 Q CA -0.401 55.363 55.803 -0.066 0.000 0.788 827 Q CB 2.776 31.396 28.738 -0.198 0.000 1.266 827 Q HN 0.513 nan 8.270 nan 0.000 0.438 828 V N 6.327 126.230 119.914 -0.018 0.000 2.446 828 V HA 0.229 4.347 4.120 -0.003 0.000 0.257 828 V C 0.227 176.259 176.094 -0.104 0.000 1.036 828 V CA -0.292 61.930 62.300 -0.130 0.000 1.196 828 V CB -0.226 31.636 31.823 0.065 0.000 1.446 828 V HN 0.926 nan 8.190 nan 0.000 0.558 829 H N 1.735 120.888 119.070 0.137 0.000 4.905 829 H HA -0.212 4.342 4.556 -0.003 0.000 0.065 829 H C 1.246 176.656 175.328 0.136 0.000 0.584 829 H CA 2.244 58.368 56.048 0.126 0.000 0.984 829 H CB -0.921 28.921 29.762 0.134 0.000 0.446 829 H HN 0.822 nan 8.280 nan 0.000 0.786 830 D N 1.651 122.221 120.400 0.283 0.000 2.540 830 D HA 0.168 4.806 4.640 -0.003 0.000 0.229 830 D C 0.309 176.780 176.300 0.286 0.000 1.250 830 D CA 0.461 54.644 54.000 0.305 0.000 0.817 830 D CB 0.496 41.453 40.800 0.262 0.000 1.060 830 D HN 0.740 nan 8.370 nan 0.000 0.508 831 E N 0.171 120.484 120.200 0.187 0.000 2.383 831 E HA 0.586 4.934 4.350 -0.003 0.000 0.275 831 E C -1.197 175.454 176.600 0.084 0.000 0.918 831 E CA -1.065 55.406 56.400 0.118 0.000 0.764 831 E CB 2.081 31.862 29.700 0.136 0.000 1.252 831 E HN -0.058 nan 8.360 nan 0.000 0.449 832 L N 2.374 123.631 121.223 0.056 0.000 2.341 832 L HA 0.514 4.852 4.340 -0.003 0.000 0.278 832 L C -0.726 176.182 176.870 0.063 0.000 1.005 832 L CA -1.304 53.562 54.840 0.043 0.000 0.818 832 L CB 1.492 43.568 42.059 0.028 0.000 1.259 832 L HN 0.535 nan 8.230 nan 0.000 0.418 833 I N 4.397 124.976 120.570 0.016 0.000 2.378 833 I HA 0.504 4.672 4.170 -0.003 0.000 0.291 833 I C -0.238 175.879 176.117 0.000 0.000 0.992 833 I CA -0.401 60.879 61.300 -0.032 0.000 1.154 833 I CB 1.510 39.348 38.000 -0.270 0.000 1.315 833 I HN 0.397 nan 8.210 nan 0.000 0.448 834 L N 5.522 126.788 121.223 0.072 0.000 2.257 834 L HA 0.619 4.957 4.340 -0.003 0.000 0.257 834 L C -0.047 176.855 176.870 0.053 0.000 1.033 834 L CA -0.561 54.312 54.840 0.056 0.000 0.835 834 L CB 1.678 43.750 42.059 0.022 0.000 1.398 834 L HN 0.664 nan 8.230 nan 0.000 0.429 835 E N 0.341 120.531 120.200 -0.018 0.000 2.314 835 E HA 0.917 5.265 4.350 -0.003 0.000 0.272 835 E C -1.563 174.922 176.600 -0.192 0.000 0.884 835 E CA -1.039 55.377 56.400 0.027 0.000 0.753 835 E CB 2.548 32.353 29.700 0.175 0.000 1.213 835 E HN 0.733 nan 8.360 nan 0.000 0.432 836 A N 2.546 125.187 122.820 -0.298 0.000 2.586 836 A HA 0.635 4.953 4.320 -0.003 0.000 0.290 836 A C -2.970 173.927 177.584 -1.145 0.000 1.086 836 A CA -1.464 50.016 52.037 -0.929 0.000 0.665 836 A CB 1.232 19.849 19.000 -0.639 0.000 1.279 836 A HN 0.514 nan 8.150 nan 0.000 0.423 837 P HA 0.112 nan 4.420 nan 0.000 0.269 837 P C 0.424 177.430 177.300 -0.490 0.000 1.209 837 P CA 0.058 62.524 63.100 -1.058 0.000 0.776 837 P CB 0.547 31.807 31.700 -0.734 0.000 0.876 838 K N 1.883 122.133 120.400 -0.251 0.000 2.211 838 K HA -0.201 4.117 4.320 -0.003 0.000 0.204 838 K C 0.848 177.338 176.600 -0.183 0.000 1.047 838 K CA 1.714 57.909 56.287 -0.154 0.000 0.935 838 K CB -0.414 32.065 32.500 -0.035 0.000 0.728 838 K HN 0.252 nan 8.250 nan 0.000 0.452 839 E N 1.279 121.368 120.200 -0.184 0.000 2.409 839 E HA -0.089 4.259 4.350 -0.003 0.000 0.198 839 E C 0.985 177.462 176.600 -0.205 0.000 1.024 839 E CA 0.909 57.213 56.400 -0.159 0.000 0.861 839 E CB 0.131 29.754 29.700 -0.128 0.000 0.788 839 E HN 0.500 nan 8.360 nan 0.000 0.521 840 E N -0.609 119.421 120.200 -0.285 0.000 2.481 840 E HA 0.059 4.407 4.350 -0.003 0.000 0.198 840 E C 1.288 177.678 176.600 -0.349 0.000 1.027 840 E CA -0.162 56.051 56.400 -0.312 0.000 0.900 840 E CB 0.199 29.673 29.700 -0.377 0.000 0.993 840 E HN 0.196 nan 8.360 nan 0.000 0.482 841 M N 0.857 120.238 119.600 -0.366 0.000 2.082 841 M HA -0.196 4.282 4.480 -0.003 0.000 0.258 841 M C 1.836 177.941 176.300 -0.325 0.000 1.069 841 M CA 1.697 56.722 55.300 -0.458 0.000 1.102 841 M CB -0.899 31.259 32.600 -0.736 0.000 1.336 841 M HN 0.138 nan 8.290 nan 0.000 0.404 842 E N -0.538 119.531 120.200 -0.218 0.000 2.118 842 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 842 E C 2.201 178.708 176.600 -0.155 0.000 0.992 842 E CA 0.788 57.114 56.400 -0.123 0.000 0.804 842 E CB -0.109 29.546 29.700 -0.075 0.000 0.741 842 E HN 0.442 nan 8.360 nan 0.000 0.458 843 R N 0.282 120.661 120.500 -0.202 0.000 2.075 843 R HA -0.088 4.250 4.340 -0.003 0.000 0.232 843 R C 2.334 178.460 176.300 -0.290 0.000 1.126 843 R CA 0.679 56.651 56.100 -0.212 0.000 0.963 843 R CB -0.579 29.595 30.300 -0.210 0.000 0.858 843 R HN 0.150 nan 8.270 nan 0.000 0.435 844 L N 0.696 121.668 121.223 -0.418 0.000 2.083 844 L HA -0.144 4.195 4.340 -0.003 0.000 0.209 844 L C 2.513 179.026 176.870 -0.596 0.000 1.083 844 L CA 1.185 55.624 54.840 -0.668 0.000 0.752 844 L CB -1.015 40.368 42.059 -1.126 0.000 0.899 844 L HN 0.190 nan 8.230 nan 0.000 0.433 845 C N -0.859 118.243 119.300 -0.331 0.000 2.403 845 C HA -0.183 4.275 4.460 -0.003 0.000 0.279 845 C C 2.876 177.607 174.990 -0.431 0.000 1.269 845 C CA 0.832 59.683 59.018 -0.278 0.000 1.774 845 C CB -0.835 26.899 27.740 -0.010 0.000 1.993 845 C HN 0.472 nan 8.230 nan 0.000 0.496 846 R N -0.910 119.429 120.500 -0.268 0.000 2.105 846 R HA 0.080 4.418 4.340 -0.003 0.000 0.214 846 R C 2.048 178.231 176.300 -0.196 0.000 1.091 846 R CA 0.480 56.461 56.100 -0.197 0.000 1.007 846 R CB -0.482 29.742 30.300 -0.126 0.000 0.912 846 R HN 0.337 nan 8.270 nan 0.000 0.450 847 L N 0.958 122.047 121.223 -0.223 0.000 2.027 847 L HA -0.100 4.238 4.340 -0.003 0.000 0.206 847 L C 2.019 178.772 176.870 -0.195 0.000 1.074 847 L CA 1.583 56.304 54.840 -0.198 0.000 0.745 847 L CB -0.335 41.595 42.059 -0.215 0.000 0.898 847 L HN -0.117 nan 8.230 nan 0.000 0.433 848 V N 0.527 120.289 119.914 -0.254 0.000 2.233 848 V HA -0.201 3.917 4.120 -0.003 0.000 0.247 848 V C -0.021 176.004 176.094 -0.116 0.000 1.050 848 V CA 2.357 64.552 62.300 -0.176 0.000 1.010 848 V CB -2.013 29.724 31.823 -0.142 0.000 0.637 848 V HN 0.350 nan 8.190 nan 0.000 0.444 849 P HA -0.171 nan 4.420 nan 0.000 0.215 849 P C 1.628 178.886 177.300 -0.069 0.000 1.153 849 P CA 1.568 64.616 63.100 -0.087 0.000 0.853 849 P CB 0.075 31.732 31.700 -0.072 0.000 0.788 850 E N -0.102 120.052 120.200 -0.077 0.000 2.023 850 E HA -0.156 4.192 4.350 -0.003 0.000 0.196 850 E C 1.875 178.451 176.600 -0.040 0.000 1.003 850 E CA 1.450 57.820 56.400 -0.051 0.000 0.809 850 E CB -1.304 28.359 29.700 -0.062 0.000 0.755 850 E HN -0.104 nan 8.360 nan 0.000 0.449 851 V N 0.659 120.540 119.914 -0.056 0.000 2.332 851 V HA -0.315 3.803 4.120 -0.003 0.000 0.248 851 V C 2.531 178.619 176.094 -0.010 0.000 1.055 851 V CA 2.292 64.568 62.300 -0.039 0.000 1.038 851 V CB -0.538 31.252 31.823 -0.055 0.000 0.651 851 V HN 0.367 nan 8.190 nan 0.000 0.450 852 M N -0.809 118.773 119.600 -0.031 0.000 2.175 852 M HA -0.173 4.305 4.480 -0.003 0.000 0.264 852 M C 2.177 178.551 176.300 0.124 0.000 1.063 852 M CA 1.747 57.046 55.300 -0.003 0.000 1.119 852 M CB -0.429 32.014 32.600 -0.262 0.000 1.377 852 M HN 0.359 nan 8.290 nan 0.000 0.415 853 E N -0.236 119.998 120.200 0.056 0.000 2.208 853 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 853 E C 1.654 178.290 176.600 0.061 0.000 0.988 853 E CA 0.668 57.124 56.400 0.093 0.000 0.828 853 E CB 0.156 29.882 29.700 0.043 0.000 0.763 853 E HN 0.436 nan 8.360 nan 0.000 0.478 854 Q N -0.656 119.164 119.800 0.033 0.000 2.319 854 Q HA 0.207 4.545 4.340 -0.003 0.000 0.202 854 Q C 1.667 177.671 176.000 0.006 0.000 0.896 854 Q CA 0.262 56.071 55.803 0.010 0.000 0.942 854 Q CB 0.734 29.470 28.738 -0.004 0.000 1.083 854 Q HN 0.186 nan 8.270 nan 0.000 0.510 855 A N 1.103 123.941 122.820 0.029 0.000 1.927 855 A HA -0.074 4.244 4.320 -0.003 0.000 0.220 855 A C 1.327 178.899 177.584 -0.021 0.000 1.185 855 A CA 1.969 54.016 52.037 0.016 0.000 0.639 855 A CB -0.232 18.802 19.000 0.055 0.000 0.820 855 A HN 0.252 nan 8.150 nan 0.000 0.451 856 V N -5.550 114.338 119.914 -0.043 0.000 3.159 856 V HA 0.730 4.848 4.120 -0.003 0.000 0.308 856 V C -0.690 175.350 176.094 -0.089 0.000 1.190 856 V CA -0.514 61.739 62.300 -0.080 0.000 1.037 856 V CB 1.685 33.431 31.823 -0.129 0.000 1.060 856 V HN 0.046 nan 8.190 nan 0.000 0.437 857 T N 3.585 118.079 114.554 -0.101 0.000 2.770 857 T HA 0.754 5.102 4.350 -0.003 0.000 0.283 857 T C -0.359 174.245 174.700 -0.160 0.000 0.988 857 T CA -0.226 61.819 62.100 -0.091 0.000 0.957 857 T CB 0.833 69.675 68.868 -0.043 0.000 0.930 857 T HN 0.657 nan 8.240 nan 0.000 0.443 858 L N 2.052 123.165 121.223 -0.184 0.000 2.260 858 L HA 0.573 4.911 4.340 -0.003 0.000 0.265 858 L C 1.613 178.498 176.870 0.025 0.000 1.015 858 L CA -1.245 53.422 54.840 -0.289 0.000 0.826 858 L CB 1.293 43.099 42.059 -0.423 0.000 1.373 858 L HN 0.508 nan 8.230 nan 0.000 0.450 859 R N -0.122 120.556 120.500 0.297 0.000 2.280 859 R HA 0.021 4.359 4.340 -0.003 0.000 0.207 859 R C -0.138 176.223 176.300 0.102 0.000 1.043 859 R CA 0.422 56.634 56.100 0.187 0.000 1.006 859 R CB -0.155 30.249 30.300 0.173 0.000 0.885 859 R HN 0.496 nan 8.270 nan 0.000 0.467 860 V N -2.650 117.304 119.914 0.068 0.000 3.001 860 V HA 0.578 4.696 4.120 -0.003 0.000 0.314 860 V C -2.809 173.278 176.094 -0.012 0.000 1.099 860 V CA -3.257 59.068 62.300 0.042 0.000 0.989 860 V CB 2.238 34.086 31.823 0.043 0.000 1.040 860 V HN -0.203 nan 8.190 nan 0.000 0.434 861 P HA 0.458 nan 4.420 nan 0.000 0.274 861 P C -0.899 176.376 177.300 -0.042 0.000 1.237 861 P CA -0.293 62.804 63.100 -0.005 0.000 0.793 861 P CB 0.512 32.228 31.700 0.027 0.000 0.977 862 L N 1.649 122.862 121.223 -0.017 0.000 2.317 862 L HA 0.494 4.832 4.340 -0.003 0.000 0.281 862 L C 0.470 177.382 176.870 0.069 0.000 1.024 862 L CA -0.601 54.245 54.840 0.010 0.000 0.810 862 L CB 1.350 43.446 42.059 0.061 0.000 1.240 862 L HN 0.293 nan 8.230 nan 0.000 0.427 863 K N 2.516 122.971 120.400 0.091 0.000 2.345 863 K HA 0.662 4.981 4.320 -0.003 0.000 0.255 863 K C -1.722 174.932 176.600 0.089 0.000 0.934 863 K CA -0.554 55.781 56.287 0.080 0.000 0.801 863 K CB 2.199 34.736 32.500 0.063 0.000 1.137 863 K HN 0.332 nan 8.250 nan 0.000 0.424 864 V N 3.787 123.725 119.914 0.039 0.000 2.487 864 V HA 0.282 4.401 4.120 -0.003 0.000 0.298 864 V C -0.681 175.437 176.094 0.041 0.000 1.028 864 V CA -0.946 61.341 62.300 -0.023 0.000 0.860 864 V CB 1.804 33.548 31.823 -0.132 0.000 0.991 864 V HN 0.828 nan 8.190 nan 0.000 0.427 865 D N 3.010 123.404 120.400 -0.011 0.000 2.332 865 D HA 0.651 5.289 4.640 -0.003 0.000 0.252 865 D C -0.936 175.281 176.300 -0.139 0.000 1.050 865 D CA 0.148 54.069 54.000 -0.131 0.000 0.970 865 D CB 2.216 42.936 40.800 -0.133 0.000 1.141 865 D HN 0.607 nan 8.370 nan 0.000 0.485 866 Y N -2.327 117.676 120.300 -0.495 0.000 2.581 866 Y HA 0.585 5.133 4.550 -0.003 0.000 0.337 866 Y C -1.043 174.264 175.900 -0.988 0.000 1.108 866 Y CA -0.955 56.785 58.100 -0.599 0.000 1.033 866 Y CB 1.513 39.744 38.460 -0.382 0.000 1.318 866 Y HN 0.295 nan 8.280 nan 0.000 0.459 867 H N 0.928 119.826 119.070 -0.287 0.000 3.017 867 H HA 0.492 5.046 4.556 -0.003 0.000 0.346 867 H C -1.804 173.377 175.328 -0.244 0.000 1.286 867 H CA -0.933 54.954 56.048 -0.267 0.000 1.120 867 H CB 2.734 32.356 29.762 -0.232 0.000 1.860 867 H HN 0.885 nan 8.280 nan 0.000 0.542 868 Y N -1.396 118.888 120.300 -0.026 0.000 2.581 868 Y HA 0.711 5.259 4.550 -0.003 0.000 0.337 868 Y C -0.481 175.467 175.900 0.080 0.000 1.108 868 Y CA -0.705 57.407 58.100 0.020 0.000 1.033 868 Y CB 1.618 40.151 38.460 0.123 0.000 1.318 868 Y HN 0.954 nan 8.280 nan 0.000 0.459 869 G N 0.134 109.113 108.800 0.299 0.000 2.489 869 G HA2 0.356 4.314 3.960 -0.003 0.000 0.305 869 G HA3 0.356 4.314 3.960 -0.003 0.000 0.305 869 G C -0.586 174.453 174.900 0.232 0.000 1.311 869 G CA -0.433 44.791 45.100 0.207 0.000 0.813 869 G HN 0.628 nan 8.290 nan 0.000 0.480 870 S N -0.832 114.981 115.700 0.188 0.000 2.423 870 S HA 0.127 4.595 4.470 -0.003 0.000 0.231 870 S C 1.299 176.017 174.600 0.197 0.000 1.014 870 S CA 1.743 60.050 58.200 0.180 0.000 0.965 870 S CB -0.283 63.004 63.200 0.144 0.000 0.785 870 S HN 1.281 nan 8.310 nan 0.000 0.495 871 T N -3.686 111.006 114.554 0.230 0.000 2.838 871 T HA 0.333 4.682 4.350 -0.003 0.000 0.292 871 T C 0.005 174.928 174.700 0.372 0.000 1.113 871 T CA -0.800 61.472 62.100 0.287 0.000 1.008 871 T CB 0.755 69.791 68.868 0.279 0.000 1.259 871 T HN 0.143 nan 8.240 nan 0.000 0.520 872 W N 0.432 121.853 121.300 0.202 0.000 2.342 872 W HA -0.095 4.563 4.660 -0.003 0.000 0.297 872 W C 1.928 178.522 176.519 0.125 0.000 1.213 872 W CA 1.039 58.473 57.345 0.148 0.000 1.251 872 W CB -1.128 28.410 29.460 0.130 0.000 1.136 872 W HN 0.899 nan 8.180 nan 0.000 0.526 873 Y N 1.572 121.977 120.300 0.175 0.000 2.165 873 Y HA -0.252 4.296 4.550 -0.003 0.000 0.286 873 Y C 2.123 178.024 175.900 0.003 0.000 1.155 873 Y CA 2.622 60.717 58.100 -0.008 0.000 1.164 873 Y CB -0.632 37.831 38.460 0.005 0.000 0.978 873 Y HN -0.158 nan 8.280 nan 0.000 0.513 874 D N 0.321 120.807 120.400 0.143 0.000 2.312 874 D HA 0.001 4.639 4.640 -0.003 0.000 0.211 874 D C 1.013 177.287 176.300 -0.043 0.000 0.964 874 D CA 0.972 54.978 54.000 0.009 0.000 0.877 874 D CB -0.254 40.623 40.800 0.129 0.000 0.924 874 D HN 0.366 nan 8.370 nan 0.000 0.515 875 A N 1.759 124.615 122.820 0.059 0.000 3.004 875 A HA 0.098 4.416 4.320 -0.003 0.000 0.252 875 A C 0.640 178.196 177.584 -0.047 0.000 1.802 875 A CA 0.001 52.084 52.037 0.076 0.000 1.424 875 A CB -0.852 18.281 19.000 0.221 0.000 1.005 875 A HN 0.210 nan 8.150 nan 0.000 0.631 876 K N 0.000 120.248 120.400 -0.253 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 876 K CA 0.000 55.933 56.287 -0.590 0.000 0.838 876 K CB 0.000 32.196 32.500 -0.507 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543