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 2hhq_1_A DATA FIRST_RESID 297 DATA SEQUENCE KKMAFTLADR VTEEMLADKA ALVVEVVEEN YHDAPIVGIA VVNEHGRFFL DATA SEQUENCE RPETALADPQ FVAWLGDETK KKSMFDSKRA AVALKWKGIE LCGVSFDLLL DATA SEQUENCE AAYLLDPAQG VDDVAAAAKM KQYEAVRPDE AVYGKGAKRA VPDEPVLAEH DATA SEQUENCE LVRKAAAIWE LERPFLDELR RNEQDRLLVE LEQPLSSILA EMEFAGVKVD DATA SEQUENCE TKRLEQMGKE LAEQLGTVEQ RIYELAGQEF NINSPKQLGV ILFEKLQLPV DATA SEQUENCE LKKTKTGYST SADVLEKLAP YHEIVENILH YRQLGKLQST YIEGLLKVVR DATA SEQUENCE PDTKKVHTIF NQALTQTGRL SSTEPNLQNI PIRLEEGRKI RQAFVPSESD DATA SEQUENCE WLIFAADYSQ IELRVLAHIA EDDNLMEAFR RDLDIHTKTA MDIFQVSEDE DATA SEQUENCE VTPNMRRQAK AVNFGIVYGI SDYGLAQNLN ISRKEAAEFI ERYFESFPGV DATA SEQUENCE KRYMENIVQE AKQKGYVTTL LHRRRYLPDI TSRNFNVRSF AERMAMNTPI DATA SEQUENCE QGSAADIIKK AMIDLNARLK EERLQAHLLL QVHDELILEA PKEEMERLCR DATA SEQUENCE LVPEVMEQAV TLRVPLKVDY HYGSTWYDAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 297 K HA 0.000 nan 4.320 nan 0.000 0.191 297 K C 0.000 176.604 176.600 0.007 0.000 0.988 297 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 297 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 298 K N 1.479 121.884 120.400 0.009 0.000 2.542 298 K HA 0.535 4.853 4.320 -0.003 0.000 0.276 298 K C 0.579 177.205 176.600 0.043 0.000 0.963 298 K CA 0.957 57.260 56.287 0.028 0.000 0.975 298 K CB 0.161 32.669 32.500 0.013 0.000 0.901 298 K HN 1.282 nan 8.250 nan 0.000 0.506 299 M N 2.051 121.708 119.600 0.095 0.000 2.209 299 M HA 0.525 5.003 4.480 -0.003 0.000 0.355 299 M C 0.254 176.653 176.300 0.165 0.000 1.171 299 M CA -0.437 54.936 55.300 0.123 0.000 1.069 299 M CB 1.350 34.038 32.600 0.147 0.000 1.622 299 M HN 0.809 nan 8.290 nan 0.000 0.459 300 A N 5.274 128.136 122.820 0.071 0.000 2.401 300 A HA 0.656 4.974 4.320 -0.003 0.000 0.259 300 A C -0.864 176.765 177.584 0.075 0.000 1.103 300 A CA -0.218 51.804 52.037 -0.025 0.000 0.789 300 A CB -0.170 18.794 19.000 -0.061 0.000 1.035 300 A HN 0.911 nan 8.150 nan 0.000 0.491 301 F N -1.331 118.560 119.950 -0.098 0.000 2.807 301 F HA 0.621 5.145 4.527 -0.005 0.000 0.316 301 F C -0.645 175.090 175.800 -0.109 0.000 1.162 301 F CA -0.833 57.080 58.000 -0.144 0.000 0.910 301 F CB 0.907 39.851 39.000 -0.093 0.000 1.314 301 F HN 0.293 nan 8.300 nan 0.000 0.454 302 T N 2.925 117.535 114.554 0.093 0.000 2.743 302 T HA 0.411 4.759 4.350 -0.003 0.000 0.292 302 T C -0.526 174.385 174.700 0.351 0.000 0.972 302 T CA -0.322 61.836 62.100 0.097 0.000 0.967 302 T CB 1.004 69.938 68.868 0.110 0.000 0.926 302 T HN 0.747 nan 8.240 nan 0.000 0.459 303 L N 4.055 125.430 121.223 0.254 0.000 2.356 303 L HA 0.502 4.840 4.340 -0.003 0.000 0.282 303 L C 0.643 177.662 176.870 0.248 0.000 1.132 303 L CA -0.562 54.508 54.840 0.384 0.000 0.923 303 L CB -0.290 41.930 42.059 0.268 0.000 1.278 303 L HN 0.724 nan 8.230 nan 0.000 0.436 304 A N 3.058 126.026 122.820 0.246 0.000 2.425 304 A HA 0.148 4.466 4.320 -0.003 0.000 0.249 304 A C 0.580 178.203 177.584 0.065 0.000 1.084 304 A CA -0.337 51.776 52.037 0.127 0.000 0.781 304 A CB 0.259 19.311 19.000 0.086 0.000 1.019 304 A HN 0.754 nan 8.150 nan 0.000 0.490 305 D N 0.294 120.713 120.400 0.031 0.000 2.355 305 D HA 0.070 4.708 4.640 -0.003 0.000 0.206 305 D C 0.682 176.964 176.300 -0.031 0.000 1.010 305 D CA 0.750 54.755 54.000 0.009 0.000 0.875 305 D CB 0.336 41.144 40.800 0.013 0.000 0.966 305 D HN 0.769 nan 8.370 nan 0.000 0.512 306 R N -0.679 119.793 120.500 -0.047 0.000 2.739 306 R HA 0.523 4.861 4.340 -0.003 0.000 0.271 306 R C -1.166 175.064 176.300 -0.116 0.000 1.010 306 R CA -0.778 55.276 56.100 -0.077 0.000 0.897 306 R CB 1.262 31.530 30.300 -0.054 0.000 1.236 306 R HN -0.318 nan 8.270 nan 0.000 0.466 307 V N 1.959 121.787 119.914 -0.142 0.000 2.555 307 V HA 0.271 4.389 4.120 -0.003 0.000 0.286 307 V C 0.468 176.470 176.094 -0.153 0.000 1.044 307 V CA 0.141 62.334 62.300 -0.179 0.000 1.026 307 V CB 1.060 32.797 31.823 -0.143 0.000 0.981 307 V HN 0.967 nan 8.190 nan 0.000 0.480 308 T N 0.291 114.716 114.554 -0.215 0.000 2.942 308 T HA 0.397 4.745 4.350 -0.003 0.000 0.289 308 T C 0.857 175.415 174.700 -0.236 0.000 1.044 308 T CA -0.454 61.529 62.100 -0.195 0.000 1.023 308 T CB 1.908 70.663 68.868 -0.188 0.000 1.123 308 T HN 0.675 nan 8.240 nan 0.000 0.512 309 E N 0.603 120.692 120.200 -0.186 0.000 2.085 309 E HA -0.242 4.106 4.350 -0.003 0.000 0.194 309 E C 1.759 178.210 176.600 -0.248 0.000 0.994 309 E CA 1.805 58.097 56.400 -0.181 0.000 0.801 309 E CB -0.124 29.500 29.700 -0.128 0.000 0.743 309 E HN 0.885 nan 8.360 nan 0.000 0.453 310 E N -0.129 119.883 120.200 -0.314 0.000 2.401 310 E HA -0.185 4.163 4.350 -0.003 0.000 0.199 310 E C 1.780 178.173 176.600 -0.346 0.000 1.023 310 E CA 0.862 57.030 56.400 -0.386 0.000 0.859 310 E CB -0.239 29.181 29.700 -0.465 0.000 0.780 310 E HN 0.389 nan 8.360 nan 0.000 0.523 311 M N 0.591 119.847 119.600 -0.573 0.000 2.595 311 M HA 0.111 4.589 4.480 -0.003 0.000 0.248 311 M C 0.870 176.741 176.300 -0.716 0.000 1.119 311 M CA 0.644 55.490 55.300 -0.756 0.000 1.079 311 M CB 0.295 32.418 32.600 -0.795 0.000 1.472 311 M HN 0.120 nan 8.290 nan 0.000 0.501 312 L N -0.030 120.852 121.223 -0.568 0.000 3.062 312 L HA 0.440 4.778 4.340 -0.003 0.000 0.255 312 L C 0.745 177.535 176.870 -0.134 0.000 1.274 312 L CA -0.810 53.580 54.840 -0.749 0.000 1.047 312 L CB -0.466 41.326 42.059 -0.445 0.000 1.402 312 L HN 0.031 nan 8.230 nan 0.000 0.550 313 A N 0.714 123.545 122.820 0.017 0.000 2.448 313 A HA 0.044 4.362 4.320 -0.003 0.000 0.239 313 A C 1.095 178.900 177.584 0.368 0.000 1.080 313 A CA 0.195 52.361 52.037 0.214 0.000 0.779 313 A CB 0.193 19.315 19.000 0.203 0.000 1.026 313 A HN 0.523 nan 8.150 nan 0.000 0.499 314 D N -0.530 120.034 120.400 0.273 0.000 2.352 314 D HA 0.042 4.680 4.640 -0.003 0.000 0.232 314 D C 0.274 176.702 176.300 0.213 0.000 1.055 314 D CA 0.640 54.781 54.000 0.235 0.000 0.891 314 D CB -0.070 40.814 40.800 0.140 0.000 0.897 314 D HN 0.458 nan 8.370 nan 0.000 0.529 315 K N -0.424 120.143 120.400 0.279 0.000 2.565 315 K HA 0.604 4.922 4.320 -0.003 0.000 0.251 315 K C -2.015 174.842 176.600 0.427 0.000 0.956 315 K CA -0.646 55.825 56.287 0.307 0.000 0.809 315 K CB 1.896 34.556 32.500 0.266 0.000 1.267 315 K HN 0.034 nan 8.250 nan 0.000 0.438 316 A N 1.907 125.011 122.820 0.474 0.000 2.586 316 A HA 0.761 5.079 4.320 -0.003 0.000 0.291 316 A C -1.788 176.067 177.584 0.452 0.000 1.062 316 A CA -0.520 51.769 52.037 0.420 0.000 0.666 316 A CB 1.294 20.481 19.000 0.313 0.000 1.281 316 A HN 0.731 nan 8.150 nan 0.000 0.421 317 A N 0.213 123.264 122.820 0.384 0.000 2.301 317 A HA 0.678 4.996 4.320 -0.003 0.000 0.298 317 A C -0.715 177.017 177.584 0.246 0.000 1.185 317 A CA -0.239 52.012 52.037 0.356 0.000 0.830 317 A CB 0.395 19.620 19.000 0.375 0.000 1.112 317 A HN 1.922 nan 8.150 nan 0.000 0.508 318 L N 3.331 124.695 121.223 0.234 0.000 2.386 318 L HA 0.740 5.078 4.340 -0.003 0.000 0.271 318 L C -1.155 175.811 176.870 0.159 0.000 0.993 318 L CA -0.331 54.645 54.840 0.226 0.000 0.819 318 L CB 2.259 44.483 42.059 0.276 0.000 1.294 318 L HN 0.394 nan 8.230 nan 0.000 0.414 319 V N 5.498 125.495 119.914 0.138 0.000 2.483 319 V HA 0.516 4.634 4.120 -0.003 0.000 0.297 319 V C -0.794 175.358 176.094 0.096 0.000 1.027 319 V CA -0.579 61.779 62.300 0.098 0.000 0.855 319 V CB 1.918 33.777 31.823 0.060 0.000 0.995 319 V HN 0.503 nan 8.190 nan 0.000 0.424 320 V N 4.015 123.979 119.914 0.083 0.000 2.289 320 V HA 0.348 4.466 4.120 -0.003 0.000 0.272 320 V C -0.021 176.103 176.094 0.049 0.000 1.026 320 V CA -0.645 61.697 62.300 0.070 0.000 0.807 320 V CB 1.380 33.246 31.823 0.072 0.000 1.044 320 V HN 0.926 nan 8.190 nan 0.000 0.443 321 E N 3.526 123.760 120.200 0.056 0.000 2.290 321 E HA 0.389 4.737 4.350 -0.003 0.000 0.277 321 E C -0.817 175.796 176.600 0.021 0.000 1.035 321 E CA 0.099 56.534 56.400 0.057 0.000 0.873 321 E CB 1.221 30.986 29.700 0.108 0.000 1.029 321 E HN 0.428 nan 8.360 nan 0.000 0.419 322 V N 6.411 126.326 119.914 0.003 0.000 2.380 322 V HA 0.097 4.215 4.120 -0.003 0.000 0.286 322 V C 0.773 176.830 176.094 -0.061 0.000 1.015 322 V CA -0.560 61.731 62.300 -0.015 0.000 0.834 322 V CB 1.417 33.252 31.823 0.020 0.000 1.009 322 V HN 0.693 nan 8.190 nan 0.000 0.428 323 V N 2.202 122.021 119.914 -0.158 0.000 2.591 323 V HA 0.010 4.128 4.120 -0.003 0.000 0.249 323 V C 1.291 177.286 176.094 -0.165 0.000 1.053 323 V CA 0.965 63.082 62.300 -0.306 0.000 1.068 323 V CB -0.222 31.282 31.823 -0.532 0.000 0.689 323 V HN 0.796 nan 8.190 nan 0.000 0.462 324 E N 1.045 121.187 120.200 -0.096 0.000 2.465 324 E HA -0.033 4.315 4.350 -0.003 0.000 0.260 324 E C 1.247 177.829 176.600 -0.031 0.000 0.980 324 E CA 0.060 56.423 56.400 -0.062 0.000 0.927 324 E CB 0.656 30.322 29.700 -0.056 0.000 0.934 324 E HN 0.402 nan 8.360 nan 0.000 0.459 325 E N 1.846 122.025 120.200 -0.034 0.000 2.038 325 E HA -0.177 4.171 4.350 -0.003 0.000 0.195 325 E C 0.679 177.235 176.600 -0.073 0.000 1.000 325 E CA 0.924 57.310 56.400 -0.023 0.000 0.803 325 E CB 0.055 29.740 29.700 -0.025 0.000 0.750 325 E HN 0.342 nan 8.360 nan 0.000 0.448 326 N N 0.719 119.349 118.700 -0.117 0.000 2.437 326 N HA -0.037 4.701 4.740 -0.003 0.000 0.243 326 N C 0.010 175.393 175.510 -0.211 0.000 1.041 326 N CA -0.072 52.838 53.050 -0.233 0.000 0.940 326 N CB 0.394 38.794 38.487 -0.146 0.000 1.133 326 N HN 0.033 nan 8.380 nan 0.000 0.506 327 Y N 1.440 121.652 120.300 -0.145 0.000 2.529 327 Y HA 0.254 4.802 4.550 -0.003 0.000 0.290 327 Y C 0.301 176.043 175.900 -0.264 0.000 1.177 327 Y CA -0.459 57.533 58.100 -0.179 0.000 1.305 327 Y CB -0.848 37.525 38.460 -0.146 0.000 1.047 327 Y HN 0.375 nan 8.280 nan 0.000 0.522 328 H N 2.709 121.704 119.070 -0.125 0.000 2.899 328 H HA 0.036 4.590 4.556 -0.003 0.000 0.303 328 H C 0.304 175.077 175.328 -0.925 0.000 1.042 328 H CA 0.781 56.570 56.048 -0.433 0.000 1.479 328 H CB 0.484 30.049 29.762 -0.328 0.000 1.493 328 H HN 0.342 nan 8.280 nan 0.000 0.534 329 D N 1.002 120.571 120.400 -1.385 0.000 2.811 329 D HA -0.180 4.458 4.640 -0.003 0.000 0.231 329 D C -0.194 175.900 176.300 -0.344 0.000 1.157 329 D CA 0.869 54.346 54.000 -0.872 0.000 0.716 329 D CB -0.701 39.437 40.800 -1.103 0.000 1.077 329 D HN 0.745 nan 8.370 nan 0.000 0.428 330 A N 0.137 122.828 122.820 -0.215 0.000 2.279 330 A HA 0.713 5.031 4.320 -0.003 0.000 0.303 330 A C -2.037 175.521 177.584 -0.042 0.000 1.108 330 A CA -0.873 51.101 52.037 -0.104 0.000 0.830 330 A CB 0.812 19.776 19.000 -0.061 0.000 1.106 330 A HN 0.168 nan 8.150 nan 0.000 0.493 331 P HA 0.411 nan 4.420 nan 0.000 0.276 331 P C -0.991 176.308 177.300 -0.001 0.000 1.244 331 P CA -0.100 62.995 63.100 -0.009 0.000 0.801 331 P CB 0.803 32.496 31.700 -0.011 0.000 1.006 332 I N 2.031 122.607 120.570 0.010 0.000 2.312 332 I HA 0.058 4.226 4.170 -0.003 0.000 0.290 332 I C 1.638 177.765 176.117 0.016 0.000 1.008 332 I CA -0.631 60.677 61.300 0.014 0.000 1.226 332 I CB 1.778 39.790 38.000 0.021 0.000 1.371 332 I HN 0.151 nan 8.210 nan 0.000 0.468 333 V N 3.052 122.983 119.914 0.028 0.000 3.406 333 V HA 0.504 4.622 4.120 -0.003 0.000 0.263 333 V C 0.700 176.860 176.094 0.109 0.000 1.172 333 V CA 0.707 63.044 62.300 0.062 0.000 1.140 333 V CB -0.374 31.488 31.823 0.065 0.000 0.784 333 V HN 0.825 nan 8.190 nan 0.000 0.467 334 G N -0.661 108.183 108.800 0.072 0.000 2.489 334 G HA2 0.603 4.561 3.960 -0.003 0.000 0.291 334 G HA3 0.603 4.561 3.960 -0.003 0.000 0.291 334 G C -1.801 173.050 174.900 -0.081 0.000 1.487 334 G CA -0.691 44.421 45.100 0.020 0.000 0.795 334 G HN 0.194 nan 8.290 nan 0.000 0.513 335 I N 0.233 120.602 120.570 -0.334 0.000 2.619 335 I HA 0.700 4.868 4.170 -0.003 0.000 0.292 335 I C 0.012 176.000 176.117 -0.216 0.000 1.100 335 I CA -1.000 60.180 61.300 -0.201 0.000 1.043 335 I CB 2.364 40.240 38.000 -0.207 0.000 1.239 335 I HN 0.848 nan 8.210 nan 0.000 0.420 336 A N 5.412 128.226 122.820 -0.011 0.000 2.414 336 A HA 0.896 5.214 4.320 -0.003 0.000 0.306 336 A C -1.417 176.222 177.584 0.092 0.000 1.054 336 A CA -0.541 51.521 52.037 0.043 0.000 0.724 336 A CB 1.897 20.929 19.000 0.053 0.000 1.267 336 A HN 0.388 nan 8.150 nan 0.000 0.418 337 V N 2.039 122.028 119.914 0.125 0.000 2.638 337 V HA 0.572 4.690 4.120 -0.003 0.000 0.306 337 V C -0.806 175.371 176.094 0.139 0.000 1.052 337 V CA -0.500 61.887 62.300 0.146 0.000 0.885 337 V CB 1.839 33.720 31.823 0.096 0.000 0.999 337 V HN 0.724 nan 8.190 nan 0.000 0.424 338 V N 5.448 125.350 119.914 -0.019 0.000 2.483 338 V HA 0.655 4.773 4.120 -0.003 0.000 0.297 338 V C -0.462 175.233 176.094 -0.666 0.000 1.027 338 V CA -0.479 61.654 62.300 -0.279 0.000 0.855 338 V CB 1.809 33.437 31.823 -0.325 0.000 0.995 338 V HN 1.127 nan 8.190 nan 0.000 0.424 339 N N 2.327 120.626 118.700 -0.668 0.000 3.316 339 N HA 0.271 5.009 4.740 -0.003 0.000 0.300 339 N C 0.777 175.946 175.510 -0.569 0.000 1.567 339 N CA -0.393 52.155 53.050 -0.837 0.000 0.821 339 N CB 0.542 38.901 38.487 -0.215 0.000 1.748 339 N HN 0.507 nan 8.380 nan 0.000 0.603 340 E N -1.238 118.799 120.200 -0.271 0.000 2.209 340 E HA -0.262 4.086 4.350 -0.003 0.000 0.196 340 E C 0.271 176.745 176.600 -0.210 0.000 0.993 340 E CA 1.328 57.635 56.400 -0.154 0.000 0.819 340 E CB -0.524 29.061 29.700 -0.191 0.000 0.745 340 E HN 0.541 nan 8.360 nan 0.000 0.477 341 H N 0.541 119.644 119.070 0.055 0.000 2.551 341 H HA 0.329 4.883 4.556 -0.004 0.000 0.266 341 H C 1.202 176.563 175.328 0.056 0.000 0.964 341 H CA 0.901 57.013 56.048 0.106 0.000 1.180 341 H CB 1.053 30.927 29.762 0.186 0.000 1.408 341 H HN 0.389 nan 8.280 nan 0.000 0.563 342 G N 0.381 109.181 108.800 0.001 0.000 2.320 342 G HA2 0.044 4.002 3.960 -0.003 0.000 0.274 342 G HA3 0.044 4.002 3.960 -0.003 0.000 0.274 342 G C -1.368 173.227 174.900 -0.510 0.000 1.324 342 G CA -1.148 43.776 45.100 -0.292 0.000 0.957 342 G HN 0.133 nan 8.290 nan 0.000 0.481 343 R N -0.593 119.482 120.500 -0.709 0.000 2.562 343 R HA 0.719 5.057 4.340 -0.003 0.000 0.298 343 R C -1.442 174.445 176.300 -0.689 0.000 0.961 343 R CA -0.479 55.336 56.100 -0.475 0.000 0.881 343 R CB 1.560 31.767 30.300 -0.155 0.000 1.159 343 R HN 0.324 nan 8.270 nan 0.000 0.450 344 F N 1.636 121.616 119.950 0.050 0.000 2.588 344 F HA 0.481 5.009 4.527 0.002 0.000 0.310 344 F C -0.631 175.221 175.800 0.086 0.000 1.082 344 F CA -1.099 56.958 58.000 0.094 0.000 0.929 344 F CB 1.565 40.566 39.000 0.001 0.000 1.254 344 F HN 0.345 nan 8.300 nan 0.000 0.455 345 F N 3.402 123.463 119.950 0.185 0.000 2.507 345 F HA 0.822 5.347 4.527 -0.003 0.000 0.325 345 F C -1.818 174.009 175.800 0.044 0.000 1.116 345 F CA -0.929 57.092 58.000 0.035 0.000 0.930 345 F CB 1.136 40.123 39.000 -0.022 0.000 1.146 345 F HN 0.334 nan 8.300 nan 0.000 0.447 346 L N 6.160 126.860 121.223 -0.872 0.000 2.386 346 L HA 0.555 4.893 4.340 -0.003 0.000 0.271 346 L C -0.395 175.946 176.870 -0.881 0.000 0.993 346 L CA -1.037 53.401 54.840 -0.670 0.000 0.819 346 L CB 2.268 43.989 42.059 -0.563 0.000 1.294 346 L HN 0.587 nan 8.230 nan 0.000 0.414 347 R N 3.441 123.662 120.500 -0.464 0.000 2.491 347 R HA 0.127 4.465 4.340 -0.003 0.000 0.283 347 R C -1.469 174.676 176.300 -0.258 0.000 1.072 347 R CA -1.392 54.548 56.100 -0.267 0.000 1.048 347 R CB 0.738 31.006 30.300 -0.055 0.000 0.983 347 R HN 0.390 nan 8.270 nan 0.000 0.450 348 P HA -0.256 nan 4.420 nan 0.000 0.215 348 P C 0.776 178.019 177.300 -0.095 0.000 1.153 348 P CA 1.498 64.519 63.100 -0.133 0.000 0.853 348 P CB 0.150 31.813 31.700 -0.061 0.000 0.788 349 E N 0.674 120.837 120.200 -0.062 0.000 2.118 349 E HA -0.180 4.168 4.350 -0.003 0.000 0.195 349 E C 1.823 178.388 176.600 -0.058 0.000 0.992 349 E CA 2.353 58.729 56.400 -0.039 0.000 0.804 349 E CB -1.800 27.889 29.700 -0.018 0.000 0.741 349 E HN 0.382 nan 8.360 nan 0.000 0.458 350 T N -1.031 113.466 114.554 -0.095 0.000 2.852 350 T HA 0.246 4.594 4.350 -0.003 0.000 0.256 350 T C 2.263 176.865 174.700 -0.163 0.000 1.038 350 T CA 1.370 63.405 62.100 -0.109 0.000 1.141 350 T CB -0.362 68.436 68.868 -0.116 0.000 0.869 350 T HN 0.246 nan 8.240 nan 0.000 0.439 351 A N 2.022 124.671 122.820 -0.285 0.000 1.865 351 A HA 0.167 4.485 4.320 -0.003 0.000 0.217 351 A C 2.431 179.910 177.584 -0.175 0.000 1.191 351 A CA 1.525 53.265 52.037 -0.495 0.000 0.623 351 A CB -1.072 17.382 19.000 -0.910 0.000 0.826 351 A HN 0.567 nan 8.150 nan 0.000 0.444 352 L N -1.068 120.120 121.223 -0.058 0.000 2.551 352 L HA -0.042 4.296 4.340 -0.003 0.000 0.228 352 L C 2.411 179.321 176.870 0.066 0.000 1.153 352 L CA 0.602 55.490 54.840 0.081 0.000 0.851 352 L CB -0.327 41.768 42.059 0.061 0.000 0.959 352 L HN 0.470 nan 8.230 nan 0.000 0.451 353 A N -1.863 120.971 122.820 0.023 0.000 2.303 353 A HA -0.004 4.314 4.320 -0.003 0.000 0.217 353 A C 0.724 178.327 177.584 0.031 0.000 1.205 353 A CA -0.169 51.882 52.037 0.023 0.000 0.875 353 A CB 0.018 19.019 19.000 0.002 0.000 0.910 353 A HN 0.216 nan 8.150 nan 0.000 0.501 354 D N 0.528 120.953 120.400 0.043 0.000 2.325 354 D HA 0.213 4.851 4.640 -0.003 0.000 0.251 354 D C -1.841 174.521 176.300 0.103 0.000 1.196 354 D CA -1.606 52.428 54.000 0.056 0.000 0.866 354 D CB 1.445 42.266 40.800 0.035 0.000 1.101 354 D HN -0.023 nan 8.370 nan 0.000 0.476 355 P HA -0.169 nan 4.420 nan 0.000 0.216 355 P C 1.028 178.375 177.300 0.079 0.000 1.150 355 P CA 1.232 64.370 63.100 0.063 0.000 0.843 355 P CB 0.437 32.160 31.700 0.038 0.000 0.787 356 Q N -1.934 117.915 119.800 0.083 0.000 2.046 356 Q HA -0.111 4.227 4.340 -0.003 0.000 0.200 356 Q C 1.948 178.034 176.000 0.143 0.000 0.975 356 Q CA 1.356 57.211 55.803 0.086 0.000 0.836 356 Q CB -1.330 27.438 28.738 0.050 0.000 0.896 356 Q HN 0.226 nan 8.270 nan 0.000 0.428 357 F N -0.063 119.899 119.950 0.020 0.000 2.102 357 F HA -0.184 4.341 4.527 -0.004 0.000 0.298 357 F C 1.897 177.797 175.800 0.167 0.000 1.105 357 F CA 0.955 58.991 58.000 0.061 0.000 1.239 357 F CB -0.267 38.722 39.000 -0.019 0.000 0.991 357 F HN -0.136 nan 8.300 nan 0.000 0.474 358 V N 0.429 120.455 119.914 0.186 0.000 2.332 358 V HA -0.333 3.785 4.120 -0.003 0.000 0.248 358 V C 2.697 178.792 176.094 0.002 0.000 1.055 358 V CA 1.813 64.159 62.300 0.077 0.000 1.038 358 V CB -1.573 30.307 31.823 0.094 0.000 0.651 358 V HN 0.480 nan 8.190 nan 0.000 0.450 359 A N -1.025 121.816 122.820 0.036 0.000 1.902 359 A HA -0.277 4.041 4.320 -0.003 0.000 0.217 359 A C 1.952 179.538 177.584 0.003 0.000 1.181 359 A CA 1.888 53.934 52.037 0.015 0.000 0.623 359 A CB -0.888 18.136 19.000 0.039 0.000 0.818 359 A HN 0.741 nan 8.150 nan 0.000 0.443 360 W N 0.712 121.905 121.300 -0.178 0.000 2.355 360 W HA -0.161 4.498 4.660 -0.003 0.000 0.309 360 W C 1.733 178.092 176.519 -0.267 0.000 1.206 360 W CA 1.874 59.088 57.345 -0.219 0.000 1.284 360 W CB -0.368 28.923 29.460 -0.282 0.000 1.145 360 W HN 0.248 nan 8.180 nan 0.000 0.502 361 L N 0.284 121.337 121.223 -0.284 0.000 2.042 361 L HA -0.149 4.189 4.340 -0.003 0.000 0.210 361 L C 2.443 179.094 176.870 -0.365 0.000 1.076 361 L CA 1.618 56.198 54.840 -0.433 0.000 0.749 361 L CB -1.361 40.542 42.059 -0.261 0.000 0.893 361 L HN 0.270 nan 8.230 nan 0.000 0.432 362 G N -1.938 106.719 108.800 -0.238 0.000 3.042 362 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.212 362 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.212 362 G C 0.133 174.921 174.900 -0.187 0.000 1.166 362 G CA -0.217 44.771 45.100 -0.187 0.000 0.767 362 G HN 0.137 nan 8.290 nan 0.000 0.546 363 D N 0.757 121.011 120.400 -0.242 0.000 2.339 363 D HA 0.140 4.778 4.640 -0.003 0.000 0.241 363 D C 1.229 177.391 176.300 -0.231 0.000 1.183 363 D CA -0.421 53.459 54.000 -0.200 0.000 0.859 363 D CB 1.407 42.100 40.800 -0.178 0.000 1.067 363 D HN 0.074 nan 8.370 nan 0.000 0.484 364 E N 1.959 122.063 120.200 -0.159 0.000 2.265 364 E HA -0.165 4.183 4.350 -0.003 0.000 0.196 364 E C 1.582 178.107 176.600 -0.125 0.000 0.996 364 E CA 1.578 57.893 56.400 -0.141 0.000 0.832 364 E CB -0.017 29.625 29.700 -0.098 0.000 0.756 364 E HN 0.541 nan 8.360 nan 0.000 0.491 365 T N -2.221 112.268 114.554 -0.108 0.000 3.088 365 T HA 0.061 4.410 4.350 -0.003 0.000 0.259 365 T C 0.546 175.200 174.700 -0.077 0.000 1.122 365 T CA -0.050 62.007 62.100 -0.071 0.000 1.095 365 T CB 0.050 68.895 68.868 -0.039 0.000 0.930 365 T HN -0.177 nan 8.240 nan 0.000 0.508 366 K N 2.822 123.123 120.400 -0.166 0.000 2.268 366 K HA 0.342 4.660 4.320 -0.003 0.000 0.276 366 K C -0.316 176.134 176.600 -0.250 0.000 1.080 366 K CA -0.345 55.821 56.287 -0.201 0.000 0.910 366 K CB 1.042 33.236 32.500 -0.511 0.000 1.163 366 K HN 0.207 nan 8.250 nan 0.000 0.465 367 K N 2.770 123.122 120.400 -0.080 0.000 2.276 367 K HA 0.248 4.566 4.320 -0.003 0.000 0.283 367 K C -0.097 176.505 176.600 0.004 0.000 1.044 367 K CA -0.582 55.677 56.287 -0.048 0.000 0.944 367 K CB 0.770 33.281 32.500 0.017 0.000 1.012 367 K HN 0.253 nan 8.250 nan 0.000 0.472 368 K N 0.635 121.017 120.400 -0.031 0.000 2.316 368 K HA 0.391 4.709 4.320 -0.003 0.000 0.251 368 K C -0.660 176.010 176.600 0.117 0.000 0.934 368 K CA -0.465 55.853 56.287 0.051 0.000 0.802 368 K CB 1.928 34.391 32.500 -0.062 0.000 1.171 368 K HN 0.299 nan 8.250 nan 0.000 0.426 369 S N 2.687 118.513 115.700 0.210 0.000 2.449 369 S HA 0.642 5.110 4.470 -0.003 0.000 0.310 369 S C -0.634 174.099 174.600 0.221 0.000 1.096 369 S CA -0.810 57.558 58.200 0.280 0.000 1.095 369 S CB 0.447 63.860 63.200 0.354 0.000 1.007 369 S HN 0.467 nan 8.310 nan 0.000 0.474 370 M N 1.902 121.582 119.600 0.133 0.000 2.948 370 M HA 0.590 5.068 4.480 -0.003 0.000 0.278 370 M C -1.648 174.682 176.300 0.049 0.000 1.293 370 M CA -0.756 54.600 55.300 0.093 0.000 0.777 370 M CB 1.583 34.205 32.600 0.037 0.000 1.713 370 M HN 0.587 nan 8.290 nan 0.000 0.444 371 F N 1.736 121.642 119.950 -0.074 0.000 2.499 371 F HA 0.376 4.901 4.527 -0.002 0.000 0.333 371 F C -0.434 175.313 175.800 -0.089 0.000 1.138 371 F CA -0.263 57.672 58.000 -0.108 0.000 0.945 371 F CB 0.818 39.772 39.000 -0.076 0.000 1.181 371 F HN 0.709 nan 8.300 nan 0.000 0.435 372 D N 3.356 123.491 120.400 -0.442 0.000 2.760 372 D HA -0.213 4.425 4.640 -0.003 0.000 0.244 372 D C 0.966 177.174 176.300 -0.154 0.000 1.123 372 D CA 1.015 54.852 54.000 -0.273 0.000 0.719 372 D CB -0.775 39.973 40.800 -0.087 0.000 1.045 372 D HN 0.617 nan 8.370 nan 0.000 0.426 373 S N 0.353 115.951 115.700 -0.170 0.000 2.419 373 S HA -0.233 4.235 4.470 -0.003 0.000 0.233 373 S C 1.856 176.354 174.600 -0.169 0.000 1.016 373 S CA 1.383 59.501 58.200 -0.138 0.000 0.974 373 S CB 0.011 63.134 63.200 -0.128 0.000 0.786 373 S HN 0.549 nan 8.310 nan 0.000 0.492 374 K N 1.845 122.134 120.400 -0.185 0.000 2.057 374 K HA -0.110 4.208 4.320 -0.003 0.000 0.207 374 K C 2.513 178.855 176.600 -0.430 0.000 1.049 374 K CA 1.245 57.408 56.287 -0.208 0.000 0.931 374 K CB -0.248 32.183 32.500 -0.114 0.000 0.714 374 K HN 0.463 nan 8.250 nan 0.000 0.440 375 R N 0.196 120.372 120.500 -0.539 0.000 2.080 375 R HA -0.165 4.173 4.340 -0.003 0.000 0.236 375 R C 2.110 178.068 176.300 -0.570 0.000 1.137 375 R CA 1.726 57.256 56.100 -0.950 0.000 0.943 375 R CB -0.466 29.591 30.300 -0.405 0.000 0.846 375 R HN 0.280 nan 8.270 nan 0.000 0.431 376 A N 0.624 123.276 122.820 -0.280 0.000 1.898 376 A HA -0.030 4.288 4.320 -0.003 0.000 0.216 376 A C 2.394 179.886 177.584 -0.154 0.000 1.181 376 A CA 1.541 53.486 52.037 -0.154 0.000 0.620 376 A CB -0.771 18.183 19.000 -0.076 0.000 0.819 376 A HN 0.583 nan 8.150 nan 0.000 0.442 377 A N -0.597 122.114 122.820 -0.182 0.000 1.902 377 A HA 0.007 4.325 4.320 -0.003 0.000 0.217 377 A C 2.218 179.703 177.584 -0.166 0.000 1.181 377 A CA 1.824 53.764 52.037 -0.161 0.000 0.623 377 A CB -0.815 18.094 19.000 -0.151 0.000 0.818 377 A HN 0.373 nan 8.150 nan 0.000 0.443 378 V N -0.323 119.482 119.914 -0.180 0.000 2.379 378 V HA -0.168 3.950 4.120 -0.003 0.000 0.245 378 V C 3.036 179.219 176.094 0.147 0.000 1.044 378 V CA 1.693 63.980 62.300 -0.023 0.000 1.036 378 V CB -1.133 30.736 31.823 0.077 0.000 0.664 378 V HN 0.598 nan 8.190 nan 0.000 0.453 379 A N -0.198 122.646 122.820 0.039 0.000 1.940 379 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 379 A C 2.200 179.855 177.584 0.118 0.000 1.176 379 A CA 1.772 53.886 52.037 0.127 0.000 0.631 379 A CB -0.516 18.497 19.000 0.022 0.000 0.814 379 A HN 0.512 nan 8.150 nan 0.000 0.446 380 L N -1.078 120.151 121.223 0.010 0.000 2.156 380 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 380 L C 2.512 179.331 176.870 -0.085 0.000 1.095 380 L CA 1.285 56.115 54.840 -0.017 0.000 0.770 380 L CB -0.338 41.692 42.059 -0.049 0.000 0.914 380 L HN 0.341 nan 8.230 nan 0.000 0.439 381 K N -0.612 119.647 120.400 -0.235 0.000 2.057 381 K HA -0.202 4.116 4.320 -0.003 0.000 0.207 381 K C 1.871 178.176 176.600 -0.491 0.000 1.049 381 K CA 1.685 57.590 56.287 -0.636 0.000 0.931 381 K CB -0.235 31.466 32.500 -1.333 0.000 0.714 381 K HN 0.261 nan 8.250 nan 0.000 0.440 382 W N 1.362 122.587 121.300 -0.124 0.000 2.468 382 W HA -0.088 4.570 4.660 -0.004 0.000 0.262 382 W C 1.425 177.996 176.519 0.085 0.000 1.241 382 W CA 0.759 58.210 57.345 0.176 0.000 1.232 382 W CB 0.187 29.763 29.460 0.194 0.000 1.124 382 W HN -0.037 nan 8.180 nan 0.000 0.597 383 K N -0.476 120.039 120.400 0.192 0.000 2.372 383 K HA 0.248 4.566 4.320 -0.003 0.000 0.200 383 K C 1.298 177.932 176.600 0.058 0.000 1.022 383 K CA 0.526 56.887 56.287 0.123 0.000 1.125 383 K CB 0.413 32.971 32.500 0.095 0.000 0.855 383 K HN 0.035 nan 8.250 nan 0.000 0.524 384 G N 2.019 110.824 108.800 0.009 0.000 2.160 384 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.251 384 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.251 384 G C -0.017 174.859 174.900 -0.041 0.000 1.008 384 G CA 0.006 45.094 45.100 -0.021 0.000 0.724 384 G HN 0.262 nan 8.290 nan 0.000 0.514 385 I N 0.213 120.748 120.570 -0.059 0.000 2.433 385 I HA 0.413 4.581 4.170 -0.003 0.000 0.292 385 I C 0.273 176.329 176.117 -0.102 0.000 1.001 385 I CA -0.800 60.468 61.300 -0.053 0.000 1.119 385 I CB 1.896 39.890 38.000 -0.010 0.000 1.289 385 I HN 0.202 nan 8.210 nan 0.000 0.438 386 E N 5.928 126.067 120.200 -0.101 0.000 2.216 386 E HA 0.397 4.745 4.350 -0.003 0.000 0.279 386 E C -1.536 174.985 176.600 -0.133 0.000 0.997 386 E CA -0.838 55.487 56.400 -0.126 0.000 0.817 386 E CB 1.734 31.366 29.700 -0.113 0.000 1.096 386 E HN 0.390 nan 8.360 nan 0.000 0.393 387 L N 5.814 126.950 121.223 -0.145 0.000 2.287 387 L HA 0.437 4.775 4.340 -0.003 0.000 0.287 387 L C -1.502 175.266 176.870 -0.169 0.000 1.022 387 L CA -0.217 54.524 54.840 -0.164 0.000 0.814 387 L CB 0.658 42.631 42.059 -0.144 0.000 1.217 387 L HN 0.688 nan 8.230 nan 0.000 0.420 388 C N 2.274 121.450 119.300 -0.206 0.000 2.913 388 C HA 0.836 5.294 4.460 -0.003 0.000 0.322 388 C C 1.129 175.984 174.990 -0.225 0.000 1.292 388 C CA -0.106 58.800 59.018 -0.186 0.000 1.649 388 C CB 1.336 28.976 27.740 -0.167 0.000 2.139 388 C HN 1.102 nan 8.230 nan 0.000 0.475 389 G N 0.338 109.033 108.800 -0.174 0.000 2.143 389 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.248 389 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.248 389 G C -0.153 174.665 174.900 -0.136 0.000 0.991 389 G CA 0.295 45.294 45.100 -0.169 0.000 0.689 389 G HN 0.868 nan 8.290 nan 0.000 0.522 390 V N 1.986 121.831 119.914 -0.114 0.000 2.397 390 V HA 0.383 4.501 4.120 -0.003 0.000 0.262 390 V C 1.581 177.657 176.094 -0.031 0.000 1.047 390 V CA 0.901 63.157 62.300 -0.072 0.000 1.003 390 V CB 0.997 32.769 31.823 -0.085 0.000 1.037 390 V HN 0.803 nan 8.190 nan 0.000 0.480 391 S N 4.113 119.824 115.700 0.019 0.000 2.517 391 S HA 0.239 4.707 4.470 -0.003 0.000 0.214 391 S C -0.056 174.638 174.600 0.157 0.000 0.991 391 S CA -0.069 58.166 58.200 0.058 0.000 0.906 391 S CB 0.085 63.316 63.200 0.052 0.000 0.789 391 S HN 0.549 nan 8.310 nan 0.000 0.513 392 F N 1.640 121.571 119.950 -0.032 0.000 2.605 392 F HA 0.521 5.046 4.527 -0.003 0.000 0.320 392 F C -2.074 173.699 175.800 -0.045 0.000 1.159 392 F CA -1.058 56.923 58.000 -0.032 0.000 0.999 392 F CB 1.754 40.740 39.000 -0.025 0.000 1.258 392 F HN -0.033 nan 8.300 nan 0.000 0.464 393 D N 6.277 126.195 120.400 -0.802 0.000 2.462 393 D HA 0.156 4.794 4.640 -0.003 0.000 0.245 393 D C 0.608 176.290 176.300 -1.031 0.000 1.122 393 D CA -0.292 53.297 54.000 -0.685 0.000 0.864 393 D CB 1.715 42.268 40.800 -0.411 0.000 1.098 393 D HN 0.679 nan 8.370 nan 0.000 0.541 394 L N 5.158 125.833 121.223 -0.914 0.000 2.127 394 L HA -0.109 4.229 4.340 -0.003 0.000 0.211 394 L C 1.882 178.438 176.870 -0.523 0.000 1.089 394 L CA 1.500 55.932 54.840 -0.680 0.000 0.757 394 L CB -0.607 41.364 42.059 -0.147 0.000 0.899 394 L HN 0.537 nan 8.230 nan 0.000 0.434 395 L N -0.925 119.795 121.223 -0.838 0.000 2.017 395 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 395 L C 2.266 178.920 176.870 -0.360 0.000 1.073 395 L CA 1.893 56.194 54.840 -0.898 0.000 0.745 395 L CB -0.613 40.647 42.059 -1.332 0.000 0.894 395 L HN 0.276 nan 8.230 nan 0.000 0.432 396 L N -0.608 120.411 121.223 -0.341 0.000 2.093 396 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 396 L C 2.682 179.544 176.870 -0.014 0.000 1.085 396 L CA 0.994 55.760 54.840 -0.124 0.000 0.755 396 L CB -1.002 40.964 42.059 -0.155 0.000 0.904 396 L HN 0.407 nan 8.230 nan 0.000 0.435 397 A N 0.292 123.034 122.820 -0.131 0.000 1.877 397 A HA -0.152 4.166 4.320 -0.003 0.000 0.216 397 A C 2.569 180.309 177.584 0.260 0.000 1.186 397 A CA 1.712 53.791 52.037 0.070 0.000 0.620 397 A CB -0.677 18.361 19.000 0.064 0.000 0.822 397 A HN 0.378 nan 8.150 nan 0.000 0.443 398 A N -1.373 121.592 122.820 0.242 0.000 1.877 398 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 398 A C 2.157 179.908 177.584 0.279 0.000 1.186 398 A CA 1.773 54.046 52.037 0.393 0.000 0.620 398 A CB -0.924 18.274 19.000 0.329 0.000 0.822 398 A HN 0.756 nan 8.150 nan 0.000 0.443 399 Y N 0.668 121.013 120.300 0.076 0.000 2.128 399 Y HA -0.202 4.346 4.550 -0.004 0.000 0.284 399 Y C 1.936 177.874 175.900 0.062 0.000 1.154 399 Y CA 1.905 60.038 58.100 0.056 0.000 1.149 399 Y CB -0.378 38.084 38.460 0.004 0.000 0.976 399 Y HN 0.223 nan 8.280 nan 0.000 0.505 400 L N -0.758 120.457 121.223 -0.013 0.000 2.093 400 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 400 L C 2.474 179.301 176.870 -0.072 0.000 1.085 400 L CA 1.016 55.783 54.840 -0.121 0.000 0.755 400 L CB -0.588 41.472 42.059 0.003 0.000 0.904 400 L HN 0.282 nan 8.230 nan 0.000 0.435 401 L N -0.820 120.425 121.223 0.038 0.000 2.093 401 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 401 L C 0.328 177.257 176.870 0.100 0.000 1.085 401 L CA 0.975 55.847 54.840 0.054 0.000 0.755 401 L CB -0.044 42.058 42.059 0.071 0.000 0.904 401 L HN 0.259 nan 8.230 nan 0.000 0.435 402 D N -1.827 118.625 120.400 0.086 0.000 2.362 402 D HA 0.091 4.729 4.640 -0.003 0.000 0.232 402 D C -2.013 174.334 176.300 0.078 0.000 1.329 402 D CA -1.141 52.938 54.000 0.131 0.000 0.944 402 D CB 1.080 41.968 40.800 0.148 0.000 1.471 402 D HN -0.200 nan 8.370 nan 0.000 0.533 403 P HA -0.083 nan 4.420 nan 0.000 0.222 403 P C 1.092 178.468 177.300 0.127 0.000 1.147 403 P CA 0.561 63.666 63.100 0.010 0.000 0.790 403 P CB 0.314 31.886 31.700 -0.214 0.000 0.780 404 A N -0.211 122.671 122.820 0.103 0.000 2.119 404 A HA -0.119 4.199 4.320 -0.003 0.000 0.217 404 A C 2.238 179.886 177.584 0.106 0.000 1.153 404 A CA 0.909 53.007 52.037 0.102 0.000 0.692 404 A CB -0.820 18.234 19.000 0.091 0.000 0.799 404 A HN 0.051 nan 8.150 nan 0.000 0.458 405 Q N -0.868 119.002 119.800 0.118 0.000 2.291 405 Q HA -0.017 4.321 4.340 -0.003 0.000 0.205 405 Q C 1.376 177.454 176.000 0.131 0.000 0.970 405 Q CA 0.885 56.757 55.803 0.115 0.000 0.876 405 Q CB -0.627 28.187 28.738 0.126 0.000 0.935 405 Q HN 0.955 nan 8.270 nan 0.000 0.455 406 G N 0.849 109.741 108.800 0.154 0.000 2.273 406 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.280 406 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.280 406 G C 0.109 175.106 174.900 0.163 0.000 1.047 406 G CA 0.325 45.516 45.100 0.152 0.000 0.869 406 G HN 0.224 nan 8.290 nan 0.000 0.502 407 V N 1.103 121.134 119.914 0.196 0.000 2.452 407 V HA 0.235 4.353 4.120 -0.003 0.000 0.286 407 V C 1.162 177.413 176.094 0.261 0.000 0.995 407 V CA 1.366 63.805 62.300 0.231 0.000 1.116 407 V CB 0.780 32.770 31.823 0.278 0.000 0.954 407 V HN 0.665 nan 8.190 nan 0.000 0.473 408 D N 1.612 122.164 120.400 0.254 0.000 2.503 408 D HA 0.199 4.837 4.640 -0.003 0.000 0.218 408 D C -0.106 176.374 176.300 0.300 0.000 1.183 408 D CA -0.236 53.930 54.000 0.276 0.000 0.827 408 D CB 0.394 41.298 40.800 0.174 0.000 1.034 408 D HN 0.642 nan 8.370 nan 0.000 0.510 409 D N -1.734 118.772 120.400 0.177 0.000 2.622 409 D HA 0.060 4.698 4.640 -0.003 0.000 0.255 409 D C 0.819 176.700 176.300 -0.698 0.000 1.246 409 D CA -0.873 52.940 54.000 -0.311 0.000 0.795 409 D CB 1.160 41.898 40.800 -0.104 0.000 1.369 409 D HN -0.223 nan 8.370 nan 0.000 0.425 410 V N 0.778 120.044 119.914 -1.081 0.000 2.332 410 V HA -0.215 3.903 4.120 -0.003 0.000 0.248 410 V C 2.642 178.603 176.094 -0.222 0.000 1.055 410 V CA 2.913 64.786 62.300 -0.711 0.000 1.038 410 V CB -1.169 30.347 31.823 -0.510 0.000 0.651 410 V HN 0.799 nan 8.190 nan 0.000 0.450 411 A N -0.014 122.734 122.820 -0.119 0.000 1.908 411 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 411 A C 2.431 180.053 177.584 0.063 0.000 1.181 411 A CA 2.376 54.425 52.037 0.019 0.000 0.627 411 A CB -0.835 18.190 19.000 0.043 0.000 0.818 411 A HN 0.609 nan 8.150 nan 0.000 0.445 412 A N -0.413 122.440 122.820 0.056 0.000 1.930 412 A HA 0.200 4.518 4.320 -0.003 0.000 0.217 412 A C 2.486 180.173 177.584 0.171 0.000 1.175 412 A CA 2.014 54.119 52.037 0.113 0.000 0.627 412 A CB -0.923 18.152 19.000 0.125 0.000 0.815 412 A HN 1.056 nan 8.150 nan 0.000 0.443 413 A N -0.198 122.735 122.820 0.189 0.000 1.898 413 A HA 0.230 4.548 4.320 -0.003 0.000 0.216 413 A C 2.466 180.255 177.584 0.342 0.000 1.181 413 A CA 1.836 54.050 52.037 0.294 0.000 0.620 413 A CB -0.910 18.232 19.000 0.237 0.000 0.819 413 A HN 1.008 nan 8.150 nan 0.000 0.442 414 A N -0.336 122.606 122.820 0.204 0.000 1.969 414 A HA -0.130 4.188 4.320 -0.003 0.000 0.218 414 A C 2.080 179.830 177.584 0.278 0.000 1.169 414 A CA 1.834 54.011 52.037 0.234 0.000 0.635 414 A CB -0.408 18.694 19.000 0.170 0.000 0.810 414 A HN 0.517 nan 8.150 nan 0.000 0.445 415 K N -0.787 119.741 120.400 0.215 0.000 2.280 415 K HA -0.042 4.276 4.320 -0.003 0.000 0.202 415 K C 1.852 178.540 176.600 0.146 0.000 1.047 415 K CA 1.226 57.612 56.287 0.166 0.000 0.942 415 K CB -0.237 32.337 32.500 0.123 0.000 0.739 415 K HN 0.533 nan 8.250 nan 0.000 0.457 416 M N 0.244 119.951 119.600 0.177 0.000 2.279 416 M HA -0.125 4.353 4.480 -0.003 0.000 0.264 416 M C 0.890 177.219 176.300 0.050 0.000 1.062 416 M CA 1.345 56.710 55.300 0.109 0.000 1.099 416 M CB 0.260 32.943 32.600 0.139 0.000 1.394 416 M HN -0.128 nan 8.290 nan 0.000 0.426 417 K N 0.385 120.856 120.400 0.119 0.000 2.593 417 K HA 0.144 4.462 4.320 -0.003 0.000 0.208 417 K C -0.038 176.641 176.600 0.132 0.000 1.051 417 K CA 0.083 56.422 56.287 0.087 0.000 1.111 417 K CB 0.694 33.268 32.500 0.122 0.000 0.849 417 K HN 0.210 nan 8.250 nan 0.000 0.479 418 Q N -0.879 118.992 119.800 0.120 0.000 2.480 418 Q HA -0.265 4.073 4.340 -0.003 0.000 0.265 418 Q C -0.649 175.432 176.000 0.134 0.000 1.072 418 Q CA 0.955 56.817 55.803 0.099 0.000 1.018 418 Q CB -2.912 25.859 28.738 0.055 0.000 1.433 418 Q HN 0.461 nan 8.270 nan 0.000 0.513 419 Y N 0.354 120.697 120.300 0.072 0.000 2.335 419 Y HA 0.373 4.925 4.550 0.002 0.000 0.339 419 Y C 0.723 176.661 175.900 0.064 0.000 0.987 419 Y CA -0.470 57.674 58.100 0.073 0.000 1.140 419 Y CB 0.902 39.422 38.460 0.100 0.000 1.173 419 Y HN 0.037 nan 8.280 nan 0.000 0.486 420 E N 3.558 123.715 120.200 -0.072 0.000 2.810 420 E HA 0.269 4.617 4.350 -0.003 0.000 0.214 420 E C 0.192 176.763 176.600 -0.048 0.000 0.980 420 E CA -0.092 56.320 56.400 0.020 0.000 1.159 420 E CB 0.731 30.434 29.700 0.005 0.000 1.047 420 E HN 0.654 nan 8.360 nan 0.000 0.484 421 A N 1.272 123.953 122.820 -0.232 0.000 2.648 421 A HA 0.298 4.616 4.320 -0.003 0.000 0.269 421 A C -0.027 177.636 177.584 0.131 0.000 1.392 421 A CA 0.062 52.028 52.037 -0.119 0.000 1.019 421 A CB 0.055 18.876 19.000 -0.298 0.000 1.009 421 A HN 0.106 nan 8.150 nan 0.000 0.565 422 V N -0.349 119.664 119.914 0.165 0.000 2.969 422 V HA 0.459 4.577 4.120 -0.003 0.000 0.304 422 V C -0.957 175.213 176.094 0.127 0.000 1.192 422 V CA -1.011 61.390 62.300 0.170 0.000 0.962 422 V CB 2.030 33.969 31.823 0.193 0.000 1.045 422 V HN 0.667 nan 8.190 nan 0.000 0.428 423 R N 6.141 126.724 120.500 0.138 0.000 2.500 423 R HA 0.538 4.876 4.340 -0.003 0.000 0.277 423 R C -2.491 173.860 176.300 0.085 0.000 1.026 423 R CA -1.687 54.450 56.100 0.061 0.000 1.058 423 R CB 0.971 31.240 30.300 -0.051 0.000 1.078 423 R HN 0.552 nan 8.270 nan 0.000 0.509 424 P HA -0.010 nan 4.420 nan 0.000 0.275 424 P C -0.474 176.811 177.300 -0.025 0.000 1.228 424 P CA -0.200 62.914 63.100 0.024 0.000 0.786 424 P CB 0.770 32.480 31.700 0.016 0.000 0.927 425 D N 1.528 121.962 120.400 0.058 0.000 2.133 425 D HA -0.207 4.431 4.640 -0.003 0.000 0.195 425 D C 1.627 177.931 176.300 0.007 0.000 0.997 425 D CA 1.510 55.559 54.000 0.080 0.000 0.840 425 D CB -0.228 40.761 40.800 0.315 0.000 0.947 425 D HN 0.619 nan 8.370 nan 0.000 0.452 426 E N 0.438 120.665 120.200 0.046 0.000 2.118 426 E HA -0.177 4.171 4.350 -0.003 0.000 0.195 426 E C 1.933 178.513 176.600 -0.034 0.000 0.992 426 E CA 1.100 57.524 56.400 0.040 0.000 0.804 426 E CB 0.016 29.741 29.700 0.043 0.000 0.741 426 E HN 0.202 nan 8.360 nan 0.000 0.458 427 A N 0.111 122.876 122.820 -0.090 0.000 1.969 427 A HA -0.082 4.236 4.320 -0.003 0.000 0.218 427 A C 2.250 179.707 177.584 -0.212 0.000 1.169 427 A CA 1.188 53.153 52.037 -0.121 0.000 0.635 427 A CB -0.139 18.794 19.000 -0.111 0.000 0.810 427 A HN 0.221 nan 8.150 nan 0.000 0.445 428 V N -2.025 117.652 119.914 -0.395 0.000 2.500 428 V HA -0.113 4.005 4.120 -0.003 0.000 0.243 428 V C 2.059 177.871 176.094 -0.470 0.000 1.039 428 V CA 1.334 63.275 62.300 -0.599 0.000 1.053 428 V CB -0.854 30.243 31.823 -1.209 0.000 0.695 428 V HN 0.632 nan 8.190 nan 0.000 0.463 429 Y N 0.770 121.012 120.300 -0.097 0.000 2.510 429 Y HA 0.523 5.072 4.550 -0.002 0.000 0.273 429 Y C 1.546 177.430 175.900 -0.026 0.000 1.119 429 Y CA 0.143 58.219 58.100 -0.041 0.000 1.286 429 Y CB -0.491 37.962 38.460 -0.011 0.000 1.061 429 Y HN 0.332 nan 8.280 nan 0.000 0.542 430 G N 0.799 109.648 108.800 0.080 0.000 2.725 430 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.220 430 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.220 430 G C -0.980 173.963 174.900 0.072 0.000 1.357 430 G CA -0.405 44.727 45.100 0.053 0.000 0.866 430 G HN 0.254 nan 8.290 nan 0.000 0.548 431 K N 0.056 120.485 120.400 0.048 0.000 2.427 431 K HA 0.713 5.031 4.320 -0.003 0.000 0.252 431 K C 1.124 177.743 176.600 0.033 0.000 0.931 431 K CA 1.354 57.668 56.287 0.045 0.000 0.793 431 K CB 1.224 33.747 32.500 0.038 0.000 1.211 431 K HN 2.536 nan 8.250 nan 0.000 0.426 432 G N 2.753 111.570 108.800 0.029 0.000 2.622 432 G HA2 -0.417 3.541 3.960 -0.003 0.000 0.307 432 G HA3 -0.417 3.541 3.960 -0.003 0.000 0.307 432 G C 1.042 175.951 174.900 0.016 0.000 1.226 432 G CA 1.163 46.274 45.100 0.019 0.000 0.997 432 G HN 1.150 nan 8.290 nan 0.000 0.551 433 A N -0.385 122.442 122.820 0.013 0.000 1.986 433 A HA -0.066 4.252 4.320 -0.003 0.000 0.220 433 A C 2.176 179.769 177.584 0.014 0.000 1.171 433 A CA 2.638 54.681 52.037 0.010 0.000 0.640 433 A CB -0.422 18.584 19.000 0.009 0.000 0.811 433 A HN 0.697 nan 8.150 nan 0.000 0.451 434 K N -0.915 119.496 120.400 0.018 0.000 2.404 434 K HA 0.070 4.388 4.320 -0.003 0.000 0.194 434 K C 0.849 177.469 176.600 0.032 0.000 1.023 434 K CA -0.284 56.015 56.287 0.021 0.000 1.094 434 K CB 0.140 32.651 32.500 0.018 0.000 0.841 434 K HN 0.403 nan 8.250 nan 0.000 0.523 435 R N 1.561 122.082 120.500 0.036 0.000 2.570 435 R HA 0.190 4.528 4.340 -0.003 0.000 0.277 435 R C -0.973 175.358 176.300 0.051 0.000 1.039 435 R CA 0.262 56.394 56.100 0.054 0.000 1.065 435 R CB 0.389 30.712 30.300 0.039 0.000 0.964 435 R HN 0.107 nan 8.270 nan 0.000 0.428 436 A N 3.278 126.151 122.820 0.087 0.000 2.590 436 A HA 0.283 4.601 4.320 -0.003 0.000 0.294 436 A C -1.355 176.321 177.584 0.155 0.000 1.046 436 A CA -0.802 51.283 52.037 0.079 0.000 0.684 436 A CB 1.255 20.289 19.000 0.056 0.000 1.279 436 A HN 0.445 nan 8.150 nan 0.000 0.415 437 V N 3.794 123.781 119.914 0.121 0.000 2.508 437 V HA 0.368 4.486 4.120 -0.003 0.000 0.281 437 V C -1.278 174.905 176.094 0.149 0.000 1.041 437 V CA -0.502 61.912 62.300 0.191 0.000 1.016 437 V CB 0.444 32.333 31.823 0.110 0.000 0.984 437 V HN 0.861 nan 8.190 nan 0.000 0.478 438 P HA 0.233 nan 4.420 nan 0.000 0.275 438 P C -0.580 176.748 177.300 0.048 0.000 1.266 438 P CA -0.629 62.507 63.100 0.059 0.000 0.793 438 P CB 0.675 32.374 31.700 -0.002 0.000 1.074 439 D N 0.046 120.457 120.400 0.019 0.000 2.419 439 D HA -0.047 4.591 4.640 -0.003 0.000 0.236 439 D C 1.376 177.673 176.300 -0.004 0.000 1.165 439 D CA 0.106 54.113 54.000 0.012 0.000 0.882 439 D CB 0.361 41.161 40.800 0.001 0.000 1.201 439 D HN 0.497 nan 8.370 nan 0.000 0.443 440 E N 1.388 121.585 120.200 -0.005 0.000 2.108 440 E HA -0.222 4.126 4.350 -0.003 0.000 0.203 440 E C -0.943 175.573 176.600 -0.139 0.000 1.022 440 E CA 1.463 57.828 56.400 -0.059 0.000 0.823 440 E CB -0.376 29.314 29.700 -0.017 0.000 0.744 440 E HN 0.300 nan 8.360 nan 0.000 0.456 441 P HA -0.185 nan 4.420 nan 0.000 0.214 441 P C 1.485 178.755 177.300 -0.050 0.000 1.163 441 P CA 1.375 64.445 63.100 -0.048 0.000 0.889 441 P CB 0.024 31.711 31.700 -0.023 0.000 0.790 442 V N -0.798 119.086 119.914 -0.051 0.000 2.358 442 V HA -0.193 3.925 4.120 -0.003 0.000 0.246 442 V C 2.402 178.456 176.094 -0.067 0.000 1.047 442 V CA 1.460 63.728 62.300 -0.054 0.000 1.035 442 V CB -1.252 30.535 31.823 -0.060 0.000 0.658 442 V HN 0.043 nan 8.190 nan 0.000 0.452 443 L N 1.087 122.270 121.223 -0.067 0.000 2.017 443 L HA -0.106 4.232 4.340 -0.003 0.000 0.208 443 L C 2.480 179.264 176.870 -0.143 0.000 1.073 443 L CA 2.476 57.306 54.840 -0.016 0.000 0.745 443 L CB -1.008 41.084 42.059 0.054 0.000 0.894 443 L HN 0.212 nan 8.230 nan 0.000 0.432 444 A N -0.545 121.987 122.820 -0.481 0.000 1.883 444 A HA -0.319 3.999 4.320 -0.003 0.000 0.217 444 A C 2.330 179.545 177.584 -0.615 0.000 1.186 444 A CA 2.018 53.497 52.037 -0.930 0.000 0.624 444 A CB -0.925 17.392 19.000 -1.138 0.000 0.822 444 A HN 0.671 nan 8.150 nan 0.000 0.444 445 E N -1.359 118.656 120.200 -0.307 0.000 2.110 445 E HA -0.293 4.055 4.350 -0.003 0.000 0.193 445 E C 1.880 178.415 176.600 -0.109 0.000 0.988 445 E CA 1.538 57.834 56.400 -0.174 0.000 0.804 445 E CB -0.270 29.480 29.700 0.084 0.000 0.745 445 E HN 0.774 nan 8.360 nan 0.000 0.458 446 H N 0.504 119.479 119.070 -0.157 0.000 2.326 446 H HA -0.037 4.516 4.556 -0.005 0.000 0.301 446 H C 1.936 177.218 175.328 -0.077 0.000 1.081 446 H CA 1.944 57.923 56.048 -0.114 0.000 1.334 446 H CB -0.250 29.424 29.762 -0.147 0.000 1.385 446 H HN 0.178 nan 8.280 nan 0.000 0.504 447 L N -0.613 120.521 121.223 -0.149 0.000 2.083 447 L HA -0.138 4.200 4.340 -0.003 0.000 0.209 447 L C 2.534 179.319 176.870 -0.142 0.000 1.083 447 L CA 1.032 55.794 54.840 -0.131 0.000 0.752 447 L CB -0.514 41.600 42.059 0.091 0.000 0.899 447 L HN 0.203 nan 8.230 nan 0.000 0.433 448 V N -0.068 119.717 119.914 -0.215 0.000 2.358 448 V HA -0.246 3.872 4.120 -0.003 0.000 0.246 448 V C 2.633 178.659 176.094 -0.113 0.000 1.047 448 V CA 1.635 63.800 62.300 -0.226 0.000 1.035 448 V CB -0.561 30.945 31.823 -0.527 0.000 0.658 448 V HN 0.406 nan 8.190 nan 0.000 0.452 449 R N -0.186 120.256 120.500 -0.097 0.000 2.120 449 R HA -0.119 4.219 4.340 -0.003 0.000 0.234 449 R C 2.402 178.688 176.300 -0.024 0.000 1.123 449 R CA 1.183 57.281 56.100 -0.003 0.000 0.975 449 R CB -0.219 30.106 30.300 0.042 0.000 0.866 449 R HN 0.501 nan 8.270 nan 0.000 0.446 450 K N 0.118 120.434 120.400 -0.139 0.000 2.057 450 K HA -0.038 4.280 4.320 -0.003 0.000 0.206 450 K C 2.151 178.716 176.600 -0.059 0.000 1.050 450 K CA 1.232 57.429 56.287 -0.150 0.000 0.935 450 K CB -0.095 32.245 32.500 -0.268 0.000 0.715 450 K HN 0.112 nan 8.250 nan 0.000 0.439 451 A N 1.702 124.505 122.820 -0.028 0.000 1.902 451 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 451 A C 2.390 180.025 177.584 0.086 0.000 1.181 451 A CA 1.844 53.907 52.037 0.043 0.000 0.623 451 A CB -0.598 18.421 19.000 0.032 0.000 0.818 451 A HN 0.329 nan 8.150 nan 0.000 0.443 452 A N -0.131 122.724 122.820 0.059 0.000 1.902 452 A HA 0.159 4.477 4.320 -0.003 0.000 0.217 452 A C 2.499 180.147 177.584 0.106 0.000 1.181 452 A CA 2.083 54.194 52.037 0.125 0.000 0.623 452 A CB -0.981 18.098 19.000 0.131 0.000 0.818 452 A HN 1.027 nan 8.150 nan 0.000 0.443 453 A N 0.030 122.825 122.820 -0.041 0.000 1.877 453 A HA -0.081 4.237 4.320 -0.003 0.000 0.216 453 A C 2.116 179.572 177.584 -0.212 0.000 1.186 453 A CA 1.516 53.318 52.037 -0.393 0.000 0.620 453 A CB -0.639 18.135 19.000 -0.377 0.000 0.822 453 A HN 0.491 nan 8.150 nan 0.000 0.443 454 I N -1.686 118.868 120.570 -0.027 0.000 2.208 454 I HA -0.304 3.864 4.170 -0.003 0.000 0.245 454 I C 2.535 178.732 176.117 0.134 0.000 1.097 454 I CA 1.530 62.880 61.300 0.083 0.000 1.363 454 I CB -0.361 37.738 38.000 0.165 0.000 1.051 454 I HN 0.711 nan 8.210 nan 0.000 0.413 455 W N 2.084 123.370 121.300 -0.022 0.000 2.338 455 W HA -0.285 4.370 4.660 -0.008 0.000 0.304 455 W C 2.401 178.896 176.519 -0.039 0.000 1.212 455 W CA 2.065 59.404 57.345 -0.011 0.000 1.264 455 W CB 0.011 29.482 29.460 0.017 0.000 1.142 455 W HN 0.176 nan 8.180 nan 0.000 0.512 456 E N 0.576 120.795 120.200 0.033 0.000 2.112 456 E HA -0.139 4.209 4.350 -0.003 0.000 0.190 456 E C 2.171 178.715 176.600 -0.093 0.000 0.979 456 E CA 1.425 57.793 56.400 -0.053 0.000 0.814 456 E CB -0.814 28.913 29.700 0.045 0.000 0.762 456 E HN 0.337 nan 8.360 nan 0.000 0.460 457 L N 0.352 121.518 121.223 -0.095 0.000 2.418 457 L HA 0.110 4.448 4.340 -0.003 0.000 0.218 457 L C 2.418 179.289 176.870 0.001 0.000 1.125 457 L CA 0.611 55.468 54.840 0.028 0.000 0.835 457 L CB -0.310 41.768 42.059 0.031 0.000 0.953 457 L HN 0.220 nan 8.230 nan 0.000 0.454 458 E N 1.026 121.064 120.200 -0.271 0.000 2.049 458 E HA -0.337 4.011 4.350 -0.003 0.000 0.198 458 E C 2.257 178.553 176.600 -0.507 0.000 1.007 458 E CA 1.736 57.665 56.400 -0.785 0.000 0.809 458 E CB 0.097 29.293 29.700 -0.841 0.000 0.749 458 E HN 0.203 nan 8.360 nan 0.000 0.450 459 R N 0.725 121.031 120.500 -0.322 0.000 2.097 459 R HA -0.119 4.219 4.340 -0.003 0.000 0.236 459 R C -0.753 175.492 176.300 -0.092 0.000 1.135 459 R CA 2.522 58.499 56.100 -0.206 0.000 0.934 459 R CB -1.361 28.831 30.300 -0.180 0.000 0.846 459 R HN 0.316 nan 8.270 nan 0.000 0.431 460 P HA -0.158 nan 4.420 nan 0.000 0.216 460 P C 1.155 178.458 177.300 0.006 0.000 1.150 460 P CA 1.415 64.512 63.100 -0.004 0.000 0.837 460 P CB -0.194 31.518 31.700 0.020 0.000 0.786 461 F N -0.129 119.808 119.950 -0.022 0.000 2.146 461 F HA -0.086 4.438 4.527 -0.005 0.000 0.298 461 F C 2.669 178.505 175.800 0.059 0.000 1.096 461 F CA 1.221 59.265 58.000 0.073 0.000 1.275 461 F CB -1.261 37.890 39.000 0.251 0.000 1.008 461 F HN -0.253 nan 8.300 nan 0.000 0.480 462 L N -0.514 120.798 121.223 0.149 0.000 2.083 462 L HA -0.229 4.109 4.340 -0.003 0.000 0.209 462 L C 2.043 178.930 176.870 0.027 0.000 1.083 462 L CA 1.181 56.066 54.840 0.076 0.000 0.752 462 L CB -0.648 41.380 42.059 -0.052 0.000 0.899 462 L HN 0.073 nan 8.230 nan 0.000 0.433 463 D N -0.246 120.148 120.400 -0.010 0.000 2.117 463 D HA -0.225 4.413 4.640 -0.003 0.000 0.197 463 D C 2.024 178.307 176.300 -0.028 0.000 0.987 463 D CA 1.204 55.188 54.000 -0.027 0.000 0.829 463 D CB 0.040 40.816 40.800 -0.041 0.000 0.961 463 D HN 0.383 nan 8.370 nan 0.000 0.460 464 E N 0.243 120.418 120.200 -0.040 0.000 2.072 464 E HA -0.098 4.250 4.350 -0.003 0.000 0.191 464 E C 2.298 178.880 176.600 -0.030 0.000 0.985 464 E CA 0.326 56.691 56.400 -0.059 0.000 0.801 464 E CB -0.047 29.580 29.700 -0.122 0.000 0.750 464 E HN 0.184 nan 8.360 nan 0.000 0.452 465 L N 0.547 121.778 121.223 0.013 0.000 2.079 465 L HA -0.186 4.152 4.340 -0.003 0.000 0.210 465 L C 2.906 179.777 176.870 0.001 0.000 1.081 465 L CA 1.444 56.302 54.840 0.030 0.000 0.752 465 L CB -0.397 41.719 42.059 0.095 0.000 0.896 465 L HN 0.146 nan 8.230 nan 0.000 0.433 466 R N 0.839 121.338 120.500 -0.000 0.000 2.075 466 R HA -0.183 4.155 4.340 -0.003 0.000 0.232 466 R C 2.552 178.831 176.300 -0.035 0.000 1.126 466 R CA 1.583 57.673 56.100 -0.016 0.000 0.963 466 R CB -0.144 30.148 30.300 -0.014 0.000 0.858 466 R HN 0.398 nan 8.270 nan 0.000 0.435 467 R N -0.475 120.004 120.500 -0.034 0.000 2.148 467 R HA -0.018 4.320 4.340 -0.003 0.000 0.227 467 R C 0.962 177.232 176.300 -0.050 0.000 1.103 467 R CA 1.591 57.668 56.100 -0.038 0.000 0.983 467 R CB -0.403 29.877 30.300 -0.033 0.000 0.874 467 R HN 0.166 nan 8.270 nan 0.000 0.451 468 N N 1.013 119.676 118.700 -0.061 0.000 2.461 468 N HA -0.031 4.707 4.740 -0.003 0.000 0.188 468 N C -0.556 174.888 175.510 -0.110 0.000 1.134 468 N CA 0.539 53.536 53.050 -0.088 0.000 0.878 468 N CB 0.196 38.624 38.487 -0.097 0.000 0.972 468 N HN 0.337 nan 8.380 nan 0.000 0.456 469 E N -0.714 119.419 120.200 -0.112 0.000 2.637 469 E HA -0.270 4.078 4.350 -0.003 0.000 0.265 469 E C -0.210 176.309 176.600 -0.135 0.000 1.073 469 E CA 0.294 56.585 56.400 -0.182 0.000 0.778 469 E CB -1.523 27.957 29.700 -0.367 0.000 1.362 469 E HN 0.529 nan 8.360 nan 0.000 0.413 470 Q N -0.445 119.332 119.800 -0.039 0.000 2.194 470 Q HA -0.011 4.327 4.340 -0.003 0.000 0.214 470 Q C 1.373 177.399 176.000 0.043 0.000 0.838 470 Q CA 0.278 56.096 55.803 0.025 0.000 0.972 470 Q CB 0.473 29.221 28.738 0.015 0.000 1.131 470 Q HN 0.376 nan 8.270 nan 0.000 0.498 471 D N 1.087 121.505 120.400 0.031 0.000 2.117 471 D HA -0.215 4.423 4.640 -0.003 0.000 0.197 471 D C 1.526 177.857 176.300 0.052 0.000 0.987 471 D CA 1.013 55.041 54.000 0.047 0.000 0.829 471 D CB -0.098 40.719 40.800 0.030 0.000 0.961 471 D HN 0.172 nan 8.370 nan 0.000 0.460 472 R N -0.299 120.231 120.500 0.050 0.000 2.115 472 R HA 0.016 4.354 4.340 -0.003 0.000 0.226 472 R C 2.462 178.794 176.300 0.054 0.000 1.100 472 R CA 0.325 56.456 56.100 0.051 0.000 0.980 472 R CB -0.360 29.975 30.300 0.058 0.000 0.875 472 R HN 0.150 nan 8.270 nan 0.000 0.445 473 L N 1.093 122.357 121.223 0.069 0.000 2.042 473 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 473 L C 1.991 178.889 176.870 0.046 0.000 1.076 473 L CA 1.525 56.400 54.840 0.058 0.000 0.749 473 L CB -0.443 41.656 42.059 0.067 0.000 0.893 473 L HN 0.128 nan 8.230 nan 0.000 0.432 474 L N -1.647 119.607 121.223 0.052 0.000 2.023 474 L HA -0.072 4.266 4.340 -0.003 0.000 0.205 474 L C 2.278 179.166 176.870 0.031 0.000 1.073 474 L CA 1.718 56.586 54.840 0.045 0.000 0.745 474 L CB -0.590 41.512 42.059 0.071 0.000 0.900 474 L HN 0.053 nan 8.230 nan 0.000 0.435 475 V N -0.353 119.587 119.914 0.043 0.000 2.453 475 V HA -0.189 3.929 4.120 -0.003 0.000 0.247 475 V C 2.224 178.327 176.094 0.016 0.000 1.048 475 V CA 2.009 64.329 62.300 0.033 0.000 1.049 475 V CB -0.597 31.251 31.823 0.042 0.000 0.672 475 V HN 0.506 nan 8.190 nan 0.000 0.457 476 E N -1.177 119.034 120.200 0.018 0.000 2.431 476 E HA 0.111 4.459 4.350 -0.003 0.000 0.200 476 E C 1.578 178.180 176.600 0.004 0.000 0.995 476 E CA 0.177 56.582 56.400 0.009 0.000 0.915 476 E CB 0.625 30.333 29.700 0.013 0.000 0.930 476 E HN 0.426 nan 8.360 nan 0.000 0.496 477 L N 0.235 121.463 121.223 0.009 0.000 2.919 477 L HA 0.107 4.445 4.340 -0.003 0.000 0.169 477 L C 1.810 178.681 176.870 0.002 0.000 1.228 477 L CA 0.604 55.447 54.840 0.005 0.000 0.862 477 L CB 0.186 42.251 42.059 0.010 0.000 1.313 477 L HN -0.215 nan 8.230 nan 0.000 0.526 478 E N 0.134 120.341 120.200 0.012 0.000 2.051 478 E HA -0.255 4.093 4.350 -0.003 0.000 0.192 478 E C 2.028 178.614 176.600 -0.024 0.000 0.991 478 E CA 1.598 58.002 56.400 0.007 0.000 0.799 478 E CB -0.283 29.437 29.700 0.034 0.000 0.748 478 E HN 0.604 nan 8.360 nan 0.000 0.449 479 Q N -0.271 119.511 119.800 -0.031 0.000 2.050 479 Q HA -0.100 4.238 4.340 -0.003 0.000 0.202 479 Q C -0.526 175.447 176.000 -0.045 0.000 0.980 479 Q CA 1.434 57.206 55.803 -0.052 0.000 0.840 479 Q CB -0.863 27.845 28.738 -0.049 0.000 0.898 479 Q HN 0.241 nan 8.270 nan 0.000 0.424 480 P HA -0.156 nan 4.420 nan 0.000 0.217 480 P C 1.253 178.533 177.300 -0.034 0.000 1.150 480 P CA 0.848 63.928 63.100 -0.033 0.000 0.832 480 P CB 0.008 31.694 31.700 -0.024 0.000 0.787 481 L N -0.590 120.614 121.223 -0.032 0.000 2.083 481 L HA -0.102 4.236 4.340 -0.003 0.000 0.209 481 L C 2.383 179.229 176.870 -0.039 0.000 1.083 481 L CA 1.850 56.668 54.840 -0.037 0.000 0.752 481 L CB -1.504 40.535 42.059 -0.033 0.000 0.899 481 L HN -0.099 nan 8.230 nan 0.000 0.433 482 S N -1.284 114.390 115.700 -0.043 0.000 2.370 482 S HA -0.214 4.254 4.470 -0.003 0.000 0.226 482 S C 2.093 176.673 174.600 -0.033 0.000 1.033 482 S CA 1.775 59.949 58.200 -0.043 0.000 1.011 482 S CB -0.373 62.783 63.200 -0.073 0.000 0.852 482 S HN 0.680 nan 8.310 nan 0.000 0.457 483 S N 1.042 116.717 115.700 -0.042 0.000 2.383 483 S HA 0.068 4.536 4.470 -0.003 0.000 0.227 483 S C 1.736 176.325 174.600 -0.018 0.000 1.026 483 S CA 1.283 59.458 58.200 -0.041 0.000 0.981 483 S CB -0.370 62.800 63.200 -0.051 0.000 0.818 483 S HN 0.539 nan 8.310 nan 0.000 0.472 484 I N 1.277 121.836 120.570 -0.018 0.000 2.252 484 I HA -0.136 4.032 4.170 -0.003 0.000 0.245 484 I C 1.966 178.091 176.117 0.013 0.000 1.102 484 I CA 0.987 62.281 61.300 -0.010 0.000 1.385 484 I CB -0.328 37.654 38.000 -0.029 0.000 1.064 484 I HN 0.225 nan 8.210 nan 0.000 0.414 485 L N 0.493 121.723 121.223 0.011 0.000 2.093 485 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 485 L C 2.864 179.851 176.870 0.196 0.000 1.085 485 L CA 1.181 56.066 54.840 0.076 0.000 0.755 485 L CB -0.733 41.367 42.059 0.069 0.000 0.904 485 L HN 0.232 nan 8.230 nan 0.000 0.435 486 A N 0.176 123.073 122.820 0.127 0.000 1.902 486 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 486 A C 2.172 179.865 177.584 0.181 0.000 1.181 486 A CA 1.737 53.859 52.037 0.142 0.000 0.623 486 A CB -0.416 18.597 19.000 0.022 0.000 0.818 486 A HN 0.470 nan 8.150 nan 0.000 0.443 487 E N -0.659 119.609 120.200 0.114 0.000 2.077 487 E HA -0.186 4.162 4.350 -0.003 0.000 0.193 487 E C 2.107 178.804 176.600 0.160 0.000 0.989 487 E CA 1.466 57.938 56.400 0.119 0.000 0.800 487 E CB -0.310 29.418 29.700 0.045 0.000 0.746 487 E HN 0.670 nan 8.360 nan 0.000 0.452 488 M N 0.739 120.435 119.600 0.161 0.000 2.080 488 M HA -0.198 4.280 4.480 -0.003 0.000 0.260 488 M C 2.091 178.556 176.300 0.275 0.000 1.068 488 M CA 1.623 57.035 55.300 0.188 0.000 1.109 488 M CB -0.223 32.507 32.600 0.217 0.000 1.342 488 M HN 0.057 nan 8.290 nan 0.000 0.405 489 E N -0.274 120.167 120.200 0.403 0.000 2.077 489 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 489 E C 1.832 178.770 176.600 0.562 0.000 0.989 489 E CA 1.228 57.919 56.400 0.484 0.000 0.800 489 E CB -0.293 29.791 29.700 0.639 0.000 0.746 489 E HN 0.395 nan 8.360 nan 0.000 0.452 490 F N 1.736 121.889 119.950 0.338 0.000 2.134 490 F HA -0.125 4.400 4.527 -0.003 0.000 0.299 490 F C 2.243 178.087 175.800 0.073 0.000 1.097 490 F CA 1.286 59.375 58.000 0.149 0.000 1.264 490 F CB -0.464 38.500 39.000 -0.060 0.000 1.001 490 F HN -0.059 nan 8.300 nan 0.000 0.479 491 A N 0.280 123.082 122.820 -0.031 0.000 1.908 491 A HA 0.235 4.553 4.320 -0.003 0.000 0.218 491 A C 1.738 179.207 177.584 -0.190 0.000 1.181 491 A CA 1.480 53.385 52.037 -0.220 0.000 0.627 491 A CB -1.589 17.256 19.000 -0.258 0.000 0.818 491 A HN 1.063 nan 8.150 nan 0.000 0.445 492 G N -2.684 106.032 108.800 -0.140 0.000 2.855 492 G HA2 0.022 3.980 3.960 -0.003 0.000 0.352 492 G HA3 0.022 3.980 3.960 -0.003 0.000 0.352 492 G C -0.481 174.281 174.900 -0.230 0.000 1.415 492 G CA -0.315 44.536 45.100 -0.415 0.000 0.871 492 G HN 1.222 nan 8.290 nan 0.000 0.543 493 V N 0.426 120.212 119.914 -0.213 0.000 2.531 493 V HA 0.582 4.700 4.120 -0.003 0.000 0.301 493 V C 0.396 176.459 176.094 -0.052 0.000 1.034 493 V CA -0.825 61.448 62.300 -0.045 0.000 0.865 493 V CB 1.739 33.615 31.823 0.089 0.000 0.995 493 V HN 0.971 nan 8.190 nan 0.000 0.424 494 K N 3.158 123.540 120.400 -0.031 0.000 2.401 494 K HA 0.442 4.760 4.320 -0.003 0.000 0.278 494 K C -0.834 175.726 176.600 -0.066 0.000 1.018 494 K CA 0.205 56.459 56.287 -0.055 0.000 0.981 494 K CB 0.910 33.385 32.500 -0.042 0.000 0.933 494 K HN 0.478 nan 8.250 nan 0.000 0.477 495 V N 3.812 123.647 119.914 -0.132 0.000 2.555 495 V HA 0.169 4.287 4.120 -0.003 0.000 0.302 495 V C -0.653 175.350 176.094 -0.152 0.000 1.038 495 V CA -0.885 61.273 62.300 -0.236 0.000 0.887 495 V CB 1.773 33.411 31.823 -0.308 0.000 0.991 495 V HN 0.790 nan 8.190 nan 0.000 0.434 496 D N 3.018 123.331 120.400 -0.145 0.000 2.494 496 D HA 0.099 4.737 4.640 -0.003 0.000 0.217 496 D C 1.469 177.711 176.300 -0.096 0.000 1.153 496 D CA 0.211 54.160 54.000 -0.086 0.000 0.954 496 D CB 1.253 42.021 40.800 -0.053 0.000 1.034 496 D HN 0.754 nan 8.370 nan 0.000 0.518 497 T N 0.836 115.339 114.554 -0.086 0.000 2.788 497 T HA -0.166 4.182 4.350 -0.003 0.000 0.268 497 T C 1.685 176.352 174.700 -0.055 0.000 1.044 497 T CA 0.869 62.924 62.100 -0.075 0.000 1.139 497 T CB 0.026 68.857 68.868 -0.061 0.000 0.867 497 T HN 0.265 nan 8.240 nan 0.000 0.454 498 K N 0.712 121.085 120.400 -0.045 0.000 2.097 498 K HA -0.025 4.293 4.320 -0.003 0.000 0.206 498 K C 2.664 179.242 176.600 -0.036 0.000 1.049 498 K CA 1.255 57.520 56.287 -0.035 0.000 0.933 498 K CB -0.187 32.296 32.500 -0.028 0.000 0.717 498 K HN 0.309 nan 8.250 nan 0.000 0.442 499 R N 1.132 121.607 120.500 -0.042 0.000 2.075 499 R HA -0.029 4.309 4.340 -0.003 0.000 0.232 499 R C 2.217 178.491 176.300 -0.044 0.000 1.126 499 R CA 0.838 56.913 56.100 -0.042 0.000 0.963 499 R CB -0.122 30.152 30.300 -0.043 0.000 0.858 499 R HN 0.110 nan 8.270 nan 0.000 0.435 500 L N 0.480 121.671 121.223 -0.052 0.000 2.046 500 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 500 L C 2.156 179.007 176.870 -0.032 0.000 1.077 500 L CA 1.653 56.467 54.840 -0.044 0.000 0.747 500 L CB -0.350 41.672 42.059 -0.061 0.000 0.896 500 L HN 0.337 nan 8.230 nan 0.000 0.432 501 E N -0.669 119.510 120.200 -0.034 0.000 2.110 501 E HA -0.290 4.058 4.350 -0.003 0.000 0.193 501 E C 2.072 178.657 176.600 -0.025 0.000 0.988 501 E CA 0.990 57.373 56.400 -0.027 0.000 0.804 501 E CB -0.028 29.656 29.700 -0.027 0.000 0.745 501 E HN 0.320 nan 8.360 nan 0.000 0.458 502 Q N 0.730 120.514 119.800 -0.027 0.000 2.119 502 Q HA -0.067 4.271 4.340 -0.003 0.000 0.201 502 Q C 1.945 177.929 176.000 -0.026 0.000 0.972 502 Q CA 1.466 57.253 55.803 -0.025 0.000 0.847 502 Q CB -0.034 28.687 28.738 -0.027 0.000 0.903 502 Q HN 0.270 nan 8.270 nan 0.000 0.433 503 M N -1.140 118.444 119.600 -0.028 0.000 2.159 503 M HA -0.050 4.428 4.480 -0.003 0.000 0.263 503 M C 1.988 178.274 176.300 -0.022 0.000 1.063 503 M CA 1.479 56.764 55.300 -0.026 0.000 1.110 503 M CB -0.480 32.106 32.600 -0.024 0.000 1.374 503 M HN 0.392 nan 8.290 nan 0.000 0.411 504 G N 0.635 109.423 108.800 -0.020 0.000 2.422 504 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.218 504 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.218 504 G C 1.621 176.506 174.900 -0.024 0.000 1.146 504 G CA 0.679 45.766 45.100 -0.021 0.000 0.769 504 G HN 0.395 nan 8.290 nan 0.000 0.547 505 K N 0.355 120.742 120.400 -0.021 0.000 2.057 505 K HA -0.044 4.274 4.320 -0.003 0.000 0.206 505 K C 2.435 179.023 176.600 -0.020 0.000 1.050 505 K CA 1.305 57.580 56.287 -0.019 0.000 0.935 505 K CB -0.132 32.358 32.500 -0.017 0.000 0.715 505 K HN 0.376 nan 8.250 nan 0.000 0.439 506 E N 0.905 121.093 120.200 -0.021 0.000 2.106 506 E HA -0.143 4.205 4.350 -0.003 0.000 0.192 506 E C 2.104 178.688 176.600 -0.026 0.000 0.984 506 E CA 0.748 57.136 56.400 -0.020 0.000 0.806 506 E CB -0.041 29.647 29.700 -0.020 0.000 0.750 506 E HN 0.213 nan 8.360 nan 0.000 0.458 507 L N 0.619 121.822 121.223 -0.034 0.000 2.017 507 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 507 L C 2.579 179.414 176.870 -0.059 0.000 1.073 507 L CA 1.024 55.833 54.840 -0.052 0.000 0.745 507 L CB -0.411 41.616 42.059 -0.053 0.000 0.894 507 L HN 0.155 nan 8.230 nan 0.000 0.432 508 A N -0.445 122.349 122.820 -0.044 0.000 1.978 508 A HA -0.283 4.035 4.320 -0.003 0.000 0.220 508 A C 2.215 179.782 177.584 -0.027 0.000 1.170 508 A CA 2.017 54.032 52.037 -0.037 0.000 0.636 508 A CB -0.495 18.490 19.000 -0.025 0.000 0.810 508 A HN 0.528 nan 8.150 nan 0.000 0.448 509 E N -0.430 119.757 120.200 -0.022 0.000 2.047 509 E HA -0.224 4.124 4.350 -0.003 0.000 0.191 509 E C 2.163 178.754 176.600 -0.014 0.000 0.987 509 E CA 1.250 57.642 56.400 -0.013 0.000 0.799 509 E CB -0.177 29.518 29.700 -0.009 0.000 0.752 509 E HN 0.756 nan 8.360 nan 0.000 0.449 510 Q N 0.197 119.982 119.800 -0.025 0.000 2.119 510 Q HA -0.118 4.220 4.340 -0.003 0.000 0.201 510 Q C 2.441 178.409 176.000 -0.053 0.000 0.972 510 Q CA 1.097 56.883 55.803 -0.028 0.000 0.847 510 Q CB -0.007 28.709 28.738 -0.036 0.000 0.903 510 Q HN 0.361 nan 8.270 nan 0.000 0.433 511 L N -0.125 121.053 121.223 -0.076 0.000 2.046 511 L HA -0.151 4.188 4.340 -0.003 0.000 0.208 511 L C 2.389 179.267 176.870 0.014 0.000 1.077 511 L CA 1.178 55.978 54.840 -0.066 0.000 0.747 511 L CB -0.780 41.212 42.059 -0.112 0.000 0.896 511 L HN 0.357 nan 8.230 nan 0.000 0.432 512 G N -0.989 107.812 108.800 0.002 0.000 2.440 512 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.218 512 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.218 512 G C 1.558 176.455 174.900 -0.005 0.000 1.154 512 G CA 1.363 46.468 45.100 0.009 0.000 0.767 512 G HN 0.293 nan 8.290 nan 0.000 0.552 513 T N 0.733 115.285 114.554 -0.002 0.000 2.737 513 T HA -0.089 4.259 4.350 -0.003 0.000 0.265 513 T C 2.578 177.271 174.700 -0.012 0.000 1.038 513 T CA 1.271 63.371 62.100 -0.000 0.000 1.144 513 T CB -0.284 68.593 68.868 0.015 0.000 0.866 513 T HN 0.066 nan 8.240 nan 0.000 0.434 514 V N 1.499 121.415 119.914 0.003 0.000 2.427 514 V HA -0.145 3.973 4.120 -0.003 0.000 0.248 514 V C 2.513 178.543 176.094 -0.105 0.000 1.051 514 V CA 1.613 63.919 62.300 0.010 0.000 1.048 514 V CB -0.595 31.265 31.823 0.061 0.000 0.666 514 V HN 0.535 nan 8.190 nan 0.000 0.456 515 E N -0.163 119.956 120.200 -0.134 0.000 2.058 515 E HA -0.269 4.079 4.350 -0.003 0.000 0.194 515 E C 2.351 178.543 176.600 -0.680 0.000 0.997 515 E CA 1.404 57.531 56.400 -0.456 0.000 0.801 515 E CB -0.008 29.543 29.700 -0.247 0.000 0.746 515 E HN 0.526 nan 8.360 nan 0.000 0.450 516 Q N 0.229 119.851 119.800 -0.296 0.000 2.079 516 Q HA -0.167 4.171 4.340 -0.003 0.000 0.200 516 Q C 2.205 178.142 176.000 -0.106 0.000 0.974 516 Q CA 1.166 56.889 55.803 -0.134 0.000 0.840 516 Q CB -0.446 28.291 28.738 -0.001 0.000 0.898 516 Q HN 0.086 nan 8.270 nan 0.000 0.430 517 R N 1.004 121.446 120.500 -0.098 0.000 2.096 517 R HA -0.033 4.305 4.340 -0.003 0.000 0.235 517 R C 2.066 178.336 176.300 -0.050 0.000 1.127 517 R CA 1.091 57.168 56.100 -0.039 0.000 0.968 517 R CB -0.596 29.696 30.300 -0.013 0.000 0.861 517 R HN 0.286 nan 8.270 nan 0.000 0.440 518 I N -0.475 119.990 120.570 -0.174 0.000 2.202 518 I HA -0.267 3.901 4.170 -0.003 0.000 0.242 518 I C 1.560 177.683 176.117 0.010 0.000 1.091 518 I CA 1.098 62.309 61.300 -0.148 0.000 1.368 518 I CB -0.351 37.430 38.000 -0.364 0.000 1.058 518 I HN 0.132 nan 8.210 nan 0.000 0.410 519 Y N 0.874 121.176 120.300 0.003 0.000 2.224 519 Y HA -0.245 4.303 4.550 -0.003 0.000 0.289 519 Y C 2.561 178.501 175.900 0.067 0.000 1.146 519 Y CA 1.163 59.300 58.100 0.061 0.000 1.182 519 Y CB -1.000 37.460 38.460 -0.000 0.000 0.983 519 Y HN 0.288 nan 8.280 nan 0.000 0.524 520 E N 0.439 120.749 120.200 0.183 0.000 2.051 520 E HA -0.183 4.165 4.350 -0.003 0.000 0.192 520 E C 1.967 178.636 176.600 0.114 0.000 0.991 520 E CA 1.333 57.806 56.400 0.122 0.000 0.799 520 E CB -0.358 29.389 29.700 0.079 0.000 0.748 520 E HN 0.445 nan 8.360 nan 0.000 0.449 521 L N 0.167 121.460 121.223 0.116 0.000 2.201 521 L HA -0.072 4.266 4.340 -0.003 0.000 0.212 521 L C 2.483 179.429 176.870 0.127 0.000 1.105 521 L CA 0.852 55.782 54.840 0.151 0.000 0.775 521 L CB -0.236 41.931 42.059 0.179 0.000 0.913 521 L HN 0.241 nan 8.230 nan 0.000 0.440 522 A N -0.750 122.137 122.820 0.112 0.000 2.081 522 A HA 0.258 4.576 4.320 -0.003 0.000 0.214 522 A C 1.840 179.446 177.584 0.037 0.000 1.158 522 A CA 0.856 52.917 52.037 0.039 0.000 0.724 522 A CB -0.215 18.864 19.000 0.132 0.000 0.826 522 A HN 0.472 nan 8.150 nan 0.000 0.463 523 G N -1.080 107.773 108.800 0.088 0.000 2.143 523 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.249 523 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.249 523 G C -0.056 174.877 174.900 0.055 0.000 0.981 523 G CA 0.753 45.889 45.100 0.060 0.000 0.665 523 G HN 1.592 nan 8.290 nan 0.000 0.528 524 Q N -1.496 118.366 119.800 0.103 0.000 2.721 524 Q HA 0.555 4.893 4.340 -0.003 0.000 0.282 524 Q C -1.351 174.730 176.000 0.135 0.000 0.932 524 Q CA -1.034 54.811 55.803 0.070 0.000 0.816 524 Q CB 0.724 29.477 28.738 0.024 0.000 1.506 524 Q HN 0.275 nan 8.270 nan 0.000 0.399 525 E N 1.061 121.196 120.200 -0.107 0.000 2.277 525 E HA 0.649 4.997 4.350 -0.003 0.000 0.274 525 E C -0.824 175.747 176.600 -0.049 0.000 1.022 525 E CA -0.355 55.721 56.400 -0.540 0.000 0.853 525 E CB 0.935 30.126 29.700 -0.848 0.000 1.086 525 E HN 0.457 nan 8.360 nan 0.000 0.397 526 F N -1.028 118.768 119.950 -0.258 0.000 2.817 526 F HA 0.309 4.834 4.527 -0.003 0.000 0.317 526 F C -0.986 174.840 175.800 0.043 0.000 1.168 526 F CA -1.450 56.513 58.000 -0.062 0.000 0.911 526 F CB 0.692 39.684 39.000 -0.013 0.000 1.337 526 F HN 0.145 nan 8.300 nan 0.000 0.464 527 N N 2.019 120.757 118.700 0.064 0.000 2.448 527 N HA 0.236 4.974 4.740 -0.003 0.000 0.250 527 N C 0.923 176.400 175.510 -0.055 0.000 1.136 527 N CA 0.041 53.079 53.050 -0.021 0.000 0.953 527 N CB 0.331 38.857 38.487 0.064 0.000 1.251 527 N HN 0.789 nan 8.380 nan 0.000 0.502 528 I N 1.897 122.246 120.570 -0.368 0.000 2.335 528 I HA -0.269 3.899 4.170 -0.003 0.000 0.251 528 I C 1.283 177.407 176.117 0.010 0.000 1.129 528 I CA 0.797 61.897 61.300 -0.333 0.000 1.402 528 I CB -0.110 37.422 38.000 -0.780 0.000 1.069 528 I HN 0.402 nan 8.210 nan 0.000 0.424 529 N N 0.552 119.297 118.700 0.075 0.000 2.449 529 N HA -0.018 4.720 4.740 -0.003 0.000 0.191 529 N C 0.444 176.023 175.510 0.115 0.000 1.161 529 N CA 0.310 53.443 53.050 0.138 0.000 0.863 529 N CB 0.180 38.753 38.487 0.143 0.000 0.980 529 N HN 0.102 nan 8.380 nan 0.000 0.458 530 S N 1.070 116.845 115.700 0.125 0.000 2.461 530 S HA 0.357 4.825 4.470 -0.003 0.000 0.322 530 S C -1.754 172.936 174.600 0.150 0.000 1.063 530 S CA -1.698 56.579 58.200 0.127 0.000 1.120 530 S CB 1.319 64.597 63.200 0.130 0.000 0.968 530 S HN -0.109 nan 8.310 nan 0.000 0.467 531 P HA -0.131 nan 4.420 nan 0.000 0.217 531 P C 1.254 178.655 177.300 0.169 0.000 1.148 531 P CA 0.939 64.129 63.100 0.151 0.000 0.828 531 P CB 0.217 31.995 31.700 0.129 0.000 0.783 532 K N -0.133 120.351 120.400 0.140 0.000 2.007 532 K HA -0.157 4.161 4.320 -0.003 0.000 0.206 532 K C 2.160 178.847 176.600 0.146 0.000 1.047 532 K CA 1.351 57.719 56.287 0.135 0.000 0.937 532 K CB -0.243 32.311 32.500 0.089 0.000 0.718 532 K HN 0.093 nan 8.250 nan 0.000 0.438 533 Q N 0.403 120.287 119.800 0.141 0.000 2.079 533 Q HA -0.167 4.171 4.340 -0.003 0.000 0.200 533 Q C 2.169 178.214 176.000 0.074 0.000 0.974 533 Q CA 1.181 57.065 55.803 0.134 0.000 0.840 533 Q CB -0.110 28.763 28.738 0.225 0.000 0.898 533 Q HN 0.241 nan 8.270 nan 0.000 0.430 534 L N 0.584 121.909 121.223 0.169 0.000 2.046 534 L HA -0.049 4.289 4.340 -0.003 0.000 0.208 534 L C 2.085 178.906 176.870 -0.081 0.000 1.077 534 L CA 2.215 57.111 54.840 0.094 0.000 0.747 534 L CB -0.994 41.187 42.059 0.203 0.000 0.896 534 L HN 0.157 nan 8.230 nan 0.000 0.432 535 G N -1.018 107.835 108.800 0.088 0.000 2.440 535 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.218 535 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.218 535 G C 1.542 176.460 174.900 0.029 0.000 1.154 535 G CA 1.095 46.318 45.100 0.206 0.000 0.767 535 G HN 0.340 nan 8.290 nan 0.000 0.552 536 V N 1.411 121.362 119.914 0.061 0.000 2.295 536 V HA -0.153 3.965 4.120 -0.003 0.000 0.246 536 V C 2.805 178.774 176.094 -0.210 0.000 1.049 536 V CA 1.213 63.508 62.300 -0.008 0.000 1.024 536 V CB -0.319 31.502 31.823 -0.004 0.000 0.648 536 V HN 0.273 nan 8.190 nan 0.000 0.447 537 I N -0.370 119.980 120.570 -0.367 0.000 2.179 537 I HA -0.209 3.959 4.170 -0.003 0.000 0.242 537 I C 2.347 178.179 176.117 -0.475 0.000 1.088 537 I CA 1.837 62.837 61.300 -0.499 0.000 1.357 537 I CB -1.065 36.406 38.000 -0.881 0.000 1.051 537 I HN 0.270 nan 8.210 nan 0.000 0.409 538 L N -0.618 120.250 121.223 -0.592 0.000 2.005 538 L HA -0.177 4.161 4.340 -0.003 0.000 0.207 538 L C 2.345 178.732 176.870 -0.804 0.000 1.072 538 L CA 1.449 55.809 54.840 -0.800 0.000 0.744 538 L CB -0.658 40.679 42.059 -1.204 0.000 0.895 538 L HN 0.092 nan 8.230 nan 0.000 0.433 539 F N -0.789 118.926 119.950 -0.391 0.000 2.754 539 F HA 0.078 4.603 4.527 -0.003 0.000 0.297 539 F C 2.125 177.706 175.800 -0.365 0.000 1.122 539 F CA 0.169 57.878 58.000 -0.486 0.000 1.400 539 F CB -0.175 38.249 39.000 -0.961 0.000 1.117 539 F HN 0.056 nan 8.300 nan 0.000 0.587 540 E N -0.010 120.090 120.200 -0.168 0.000 2.290 540 E HA 0.007 4.355 4.350 -0.003 0.000 0.195 540 E C 1.854 178.393 176.600 -0.101 0.000 0.938 540 E CA 0.002 56.352 56.400 -0.083 0.000 1.018 540 E CB 0.081 29.768 29.700 -0.021 0.000 1.042 540 E HN 0.104 nan 8.360 nan 0.000 0.483 541 K N 1.200 121.513 120.400 -0.146 0.000 2.025 541 K HA -0.039 4.279 4.320 -0.003 0.000 0.207 541 K C 1.838 178.355 176.600 -0.138 0.000 1.049 541 K CA 1.033 57.238 56.287 -0.137 0.000 0.933 541 K CB 0.088 32.484 32.500 -0.173 0.000 0.714 541 K HN 0.043 nan 8.250 nan 0.000 0.438 542 L N 0.685 121.787 121.223 -0.200 0.000 2.592 542 L HA 0.070 4.409 4.340 -0.003 0.000 0.227 542 L C 0.156 176.952 176.870 -0.124 0.000 1.127 542 L CA -0.034 54.696 54.840 -0.184 0.000 0.884 542 L CB 0.202 42.059 42.059 -0.337 0.000 1.065 542 L HN 0.282 nan 8.230 nan 0.000 0.457 543 Q N 0.288 120.017 119.800 -0.119 0.000 2.480 543 Q HA -0.194 4.144 4.340 -0.003 0.000 0.265 543 Q C -0.038 175.910 176.000 -0.085 0.000 1.072 543 Q CA 0.871 56.626 55.803 -0.079 0.000 1.018 543 Q CB -2.077 26.629 28.738 -0.052 0.000 1.433 543 Q HN 0.491 nan 8.270 nan 0.000 0.513 544 L N 0.804 121.967 121.223 -0.101 0.000 2.467 544 L HA 0.178 4.516 4.340 -0.003 0.000 0.270 544 L C -1.533 175.351 176.870 0.024 0.000 1.205 544 L CA -1.587 53.200 54.840 -0.089 0.000 0.828 544 L CB -0.207 41.789 42.059 -0.106 0.000 1.101 544 L HN -0.139 nan 8.230 nan 0.000 0.479 545 P HA 0.020 nan 4.420 nan 0.000 0.268 545 P C -0.737 176.537 177.300 -0.044 0.000 1.204 545 P CA -0.178 62.857 63.100 -0.108 0.000 0.768 545 P CB 0.583 32.154 31.700 -0.215 0.000 0.842 546 V N 5.401 125.215 119.914 -0.167 0.000 2.320 546 V HA 0.097 4.215 4.120 -0.003 0.000 0.265 546 V C 1.319 177.301 176.094 -0.187 0.000 1.048 546 V CA 0.258 62.334 62.300 -0.373 0.000 0.865 546 V CB -0.031 31.590 31.823 -0.337 0.000 1.043 546 V HN 0.532 nan 8.190 nan 0.000 0.474 547 L N 3.388 124.527 121.223 -0.139 0.000 2.554 547 L HA 0.373 4.711 4.340 -0.003 0.000 0.225 547 L C 0.850 177.694 176.870 -0.044 0.000 1.104 547 L CA 0.480 55.290 54.840 -0.049 0.000 0.866 547 L CB 0.119 42.185 42.059 0.011 0.000 1.047 547 L HN 0.512 nan 8.230 nan 0.000 0.468 548 K N 1.339 121.688 120.400 -0.085 0.000 2.557 548 K HA 0.335 4.653 4.320 -0.003 0.000 0.257 548 K C -1.627 174.933 176.600 -0.066 0.000 0.933 548 K CA -0.663 55.598 56.287 -0.044 0.000 0.820 548 K CB 1.854 34.356 32.500 0.003 0.000 1.330 548 K HN -0.092 nan 8.250 nan 0.000 0.432 549 K N 1.322 121.701 120.400 -0.035 0.000 2.427 549 K HA 0.379 4.697 4.320 -0.003 0.000 0.252 549 K C -0.216 176.376 176.600 -0.014 0.000 0.931 549 K CA -0.838 55.431 56.287 -0.031 0.000 0.793 549 K CB 1.822 34.291 32.500 -0.051 0.000 1.211 549 K HN 0.642 nan 8.250 nan 0.000 0.426 550 T N -0.616 113.936 114.554 -0.005 0.000 2.729 550 T HA 0.148 4.496 4.350 -0.003 0.000 0.298 550 T C 1.013 175.702 174.700 -0.018 0.000 1.013 550 T CA -0.483 61.619 62.100 0.003 0.000 0.957 550 T CB 0.583 69.463 68.868 0.019 0.000 1.130 550 T HN 0.658 nan 8.240 nan 0.000 0.526 551 K N -0.529 119.865 120.400 -0.010 0.000 2.209 551 K HA -0.042 4.276 4.320 -0.003 0.000 0.204 551 K C 1.942 178.523 176.600 -0.031 0.000 1.048 551 K CA 1.333 57.609 56.287 -0.017 0.000 0.940 551 K CB -0.221 32.275 32.500 -0.007 0.000 0.729 551 K HN 0.681 nan 8.250 nan 0.000 0.451 552 T N -0.636 113.898 114.554 -0.034 0.000 3.084 552 T HA 0.300 4.648 4.350 -0.003 0.000 0.270 552 T C 0.043 174.688 174.700 -0.092 0.000 1.008 552 T CA 0.253 62.323 62.100 -0.049 0.000 0.900 552 T CB 0.454 69.306 68.868 -0.026 0.000 1.084 552 T HN 0.410 nan 8.240 nan 0.000 0.538 553 G N 0.188 108.918 108.800 -0.117 0.000 2.392 553 G HA2 0.345 4.303 3.960 -0.003 0.000 0.260 553 G HA3 0.345 4.303 3.960 -0.003 0.000 0.260 553 G C -1.961 172.822 174.900 -0.196 0.000 1.226 553 G CA -0.842 44.116 45.100 -0.237 0.000 0.913 553 G HN 0.113 nan 8.290 nan 0.000 0.483 554 Y N 0.890 121.194 120.300 0.006 0.000 2.346 554 Y HA 0.611 5.159 4.550 -0.003 0.000 0.330 554 Y C 1.149 177.070 175.900 0.035 0.000 1.178 554 Y CA -0.142 57.928 58.100 -0.050 0.000 1.331 554 Y CB 1.555 40.055 38.460 0.066 0.000 1.253 554 Y HN 0.413 nan 8.280 nan 0.000 0.529 555 S N 1.026 116.810 115.700 0.139 0.000 2.537 555 S HA 0.325 4.793 4.470 -0.003 0.000 0.275 555 S C 0.523 175.278 174.600 0.259 0.000 1.272 555 S CA -0.168 58.120 58.200 0.147 0.000 1.050 555 S CB 0.142 63.386 63.200 0.074 0.000 0.961 555 S HN 0.826 nan 8.310 nan 0.000 0.496 556 T N 0.974 115.670 114.554 0.236 0.000 3.339 556 T HA 0.339 4.687 4.350 -0.003 0.000 0.292 556 T C 0.177 174.974 174.700 0.161 0.000 1.012 556 T CA -0.533 61.711 62.100 0.241 0.000 0.937 556 T CB -0.187 68.812 68.868 0.219 0.000 1.164 556 T HN 0.399 nan 8.240 nan 0.000 0.509 557 S N 1.155 116.936 115.700 0.135 0.000 2.576 557 S HA 0.494 4.962 4.470 -0.003 0.000 0.272 557 S C 1.865 176.523 174.600 0.096 0.000 1.352 557 S CA -0.098 58.162 58.200 0.100 0.000 1.021 557 S CB 0.617 63.865 63.200 0.080 0.000 0.887 557 S HN 0.662 nan 8.310 nan 0.000 0.542 558 A N 2.056 124.923 122.820 0.079 0.000 1.933 558 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 558 A C 1.910 179.531 177.584 0.062 0.000 1.175 558 A CA 1.756 53.836 52.037 0.071 0.000 0.628 558 A CB -0.716 18.319 19.000 0.058 0.000 0.814 558 A HN 0.939 nan 8.150 nan 0.000 0.444 559 D N -0.034 120.397 120.400 0.052 0.000 2.178 559 D HA -0.106 4.532 4.640 -0.003 0.000 0.202 559 D C 1.767 178.102 176.300 0.058 0.000 0.974 559 D CA 1.565 55.589 54.000 0.040 0.000 0.841 559 D CB -0.701 40.113 40.800 0.024 0.000 0.953 559 D HN 0.273 nan 8.370 nan 0.000 0.478 560 V N 1.053 121.015 119.914 0.080 0.000 2.346 560 V HA -0.146 3.972 4.120 -0.003 0.000 0.244 560 V C 2.857 179.029 176.094 0.129 0.000 1.037 560 V CA 0.854 63.218 62.300 0.106 0.000 1.029 560 V CB -0.492 31.410 31.823 0.132 0.000 0.663 560 V HN 0.158 nan 8.190 nan 0.000 0.454 561 L N -0.151 121.146 121.223 0.124 0.000 2.079 561 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 561 L C 2.604 179.532 176.870 0.097 0.000 1.081 561 L CA 1.656 56.566 54.840 0.115 0.000 0.752 561 L CB -0.592 41.525 42.059 0.097 0.000 0.896 561 L HN 0.347 nan 8.230 nan 0.000 0.433 562 E N 0.703 120.948 120.200 0.076 0.000 2.160 562 E HA -0.222 4.126 4.350 -0.003 0.000 0.195 562 E C 2.038 178.673 176.600 0.058 0.000 0.991 562 E CA 1.420 57.853 56.400 0.054 0.000 0.810 562 E CB 0.053 29.775 29.700 0.035 0.000 0.742 562 E HN 0.326 nan 8.360 nan 0.000 0.466 563 K N -0.658 119.792 120.400 0.083 0.000 2.243 563 K HA 0.056 4.374 4.320 -0.003 0.000 0.201 563 K C 1.797 178.497 176.600 0.167 0.000 1.051 563 K CA 0.648 56.995 56.287 0.100 0.000 0.970 563 K CB 0.130 32.694 32.500 0.106 0.000 0.755 563 K HN 0.189 nan 8.250 nan 0.000 0.465 564 L N 0.199 121.543 121.223 0.201 0.000 2.446 564 L HA 0.089 4.427 4.340 -0.003 0.000 0.219 564 L C 2.375 179.388 176.870 0.238 0.000 1.116 564 L CA 0.068 55.099 54.840 0.319 0.000 0.844 564 L CB -0.435 41.770 42.059 0.243 0.000 0.970 564 L HN 0.093 nan 8.230 nan 0.000 0.457 565 A N 1.552 124.443 122.820 0.117 0.000 1.915 565 A HA -0.187 4.131 4.320 -0.003 0.000 0.220 565 A C 0.004 177.597 177.584 0.016 0.000 1.198 565 A CA 2.008 54.084 52.037 0.065 0.000 0.647 565 A CB -1.833 17.186 19.000 0.031 0.000 0.825 565 A HN 0.293 nan 8.150 nan 0.000 0.456 566 P HA -0.128 nan 4.420 nan 0.000 0.221 566 P C 0.638 177.794 177.300 -0.240 0.000 1.145 566 P CA 1.035 64.005 63.100 -0.216 0.000 0.795 566 P CB -0.144 31.342 31.700 -0.357 0.000 0.775 567 Y N -2.913 117.410 120.300 0.039 0.000 2.365 567 Y HA 0.066 4.614 4.550 -0.003 0.000 0.293 567 Y C 1.469 177.419 175.900 0.083 0.000 1.119 567 Y CA 0.958 59.089 58.100 0.052 0.000 1.203 567 Y CB -0.074 38.425 38.460 0.066 0.000 1.026 567 Y HN 0.034 nan 8.280 nan 0.000 0.549 568 H N -0.739 118.405 119.070 0.123 0.000 3.038 568 H HA 0.123 4.677 4.556 -0.003 0.000 0.362 568 H C 0.225 175.572 175.328 0.030 0.000 1.167 568 H CA -0.491 55.593 56.048 0.060 0.000 1.197 568 H CB 1.779 31.566 29.762 0.042 0.000 1.840 568 H HN 0.203 nan 8.280 nan 0.000 0.540 569 E N 3.900 124.116 120.200 0.026 0.000 2.265 569 E HA -0.102 4.246 4.350 -0.003 0.000 0.196 569 E C 1.670 178.384 176.600 0.190 0.000 0.996 569 E CA 0.779 57.224 56.400 0.076 0.000 0.832 569 E CB 0.247 29.934 29.700 -0.022 0.000 0.756 569 E HN 0.633 nan 8.360 nan 0.000 0.491 570 I N 0.074 120.887 120.570 0.404 0.000 2.361 570 I HA -0.242 3.926 4.170 -0.003 0.000 0.251 570 I C 1.861 178.035 176.117 0.095 0.000 1.133 570 I CA 0.650 62.057 61.300 0.178 0.000 1.413 570 I CB 0.112 38.124 38.000 0.020 0.000 1.073 570 I HN 0.054 nan 8.210 nan 0.000 0.424 571 V N 2.250 122.226 119.914 0.102 0.000 2.255 571 V HA -0.328 3.790 4.120 -0.003 0.000 0.247 571 V C 2.457 178.596 176.094 0.076 0.000 1.051 571 V CA 2.439 64.782 62.300 0.071 0.000 1.018 571 V CB -1.163 30.710 31.823 0.084 0.000 0.641 571 V HN 0.634 nan 8.190 nan 0.000 0.445 572 E N 0.507 120.751 120.200 0.073 0.000 2.118 572 E HA -0.263 4.085 4.350 -0.003 0.000 0.195 572 E C 1.883 178.538 176.600 0.092 0.000 0.992 572 E CA 1.737 58.173 56.400 0.061 0.000 0.804 572 E CB -0.495 29.223 29.700 0.031 0.000 0.741 572 E HN 0.624 nan 8.360 nan 0.000 0.458 573 N N 0.828 119.585 118.700 0.095 0.000 2.188 573 N HA -0.056 4.682 4.740 -0.003 0.000 0.184 573 N C 2.019 177.611 175.510 0.136 0.000 1.018 573 N CA 1.150 54.273 53.050 0.121 0.000 0.858 573 N CB -0.060 38.470 38.487 0.072 0.000 0.989 573 N HN 0.305 nan 8.380 nan 0.000 0.426 574 I N 1.158 121.786 120.570 0.098 0.000 2.315 574 I HA -0.207 3.961 4.170 -0.003 0.000 0.248 574 I C 2.148 178.362 176.117 0.163 0.000 1.117 574 I CA 0.720 62.083 61.300 0.105 0.000 1.404 574 I CB -0.135 37.907 38.000 0.070 0.000 1.071 574 I HN 0.044 nan 8.210 nan 0.000 0.419 575 L N -0.198 121.109 121.223 0.139 0.000 2.046 575 L HA -0.258 4.080 4.340 -0.003 0.000 0.208 575 L C 2.741 179.716 176.870 0.176 0.000 1.077 575 L CA 1.301 56.222 54.840 0.135 0.000 0.747 575 L CB -0.739 41.381 42.059 0.101 0.000 0.896 575 L HN 0.315 nan 8.230 nan 0.000 0.432 576 H N -0.991 118.121 119.070 0.069 0.000 2.357 576 H HA -0.245 4.309 4.556 -0.003 0.000 0.301 576 H C 2.038 177.404 175.328 0.064 0.000 1.082 576 H CA 1.732 57.811 56.048 0.052 0.000 1.342 576 H CB -0.279 29.510 29.762 0.044 0.000 1.389 576 H HN 0.321 nan 8.280 nan 0.000 0.511 577 Y N 1.100 121.370 120.300 -0.050 0.000 2.181 577 Y HA -0.173 4.375 4.550 -0.003 0.000 0.288 577 Y C 2.435 178.288 175.900 -0.079 0.000 1.146 577 Y CA 1.620 59.643 58.100 -0.129 0.000 1.164 577 Y CB -0.016 38.382 38.460 -0.103 0.000 0.982 577 Y HN 0.043 nan 8.280 nan 0.000 0.515 578 R N 0.326 120.878 120.500 0.087 0.000 2.073 578 R HA -0.224 4.114 4.340 -0.003 0.000 0.234 578 R C 2.324 178.599 176.300 -0.041 0.000 1.134 578 R CA 1.844 57.962 56.100 0.032 0.000 0.952 578 R CB -0.852 29.509 30.300 0.101 0.000 0.850 578 R HN 0.574 nan 8.270 nan 0.000 0.433 579 Q N 0.763 120.557 119.800 -0.010 0.000 2.020 579 Q HA -0.125 4.213 4.340 -0.003 0.000 0.202 579 Q C 2.232 178.191 176.000 -0.068 0.000 0.982 579 Q CA 1.367 57.168 55.803 -0.003 0.000 0.838 579 Q CB -0.079 28.695 28.738 0.060 0.000 0.899 579 Q HN 0.298 nan 8.270 nan 0.000 0.423 580 L N -0.045 121.075 121.223 -0.173 0.000 2.046 580 L HA -0.087 4.251 4.340 -0.003 0.000 0.208 580 L C 2.537 179.271 176.870 -0.226 0.000 1.077 580 L CA 1.066 55.778 54.840 -0.214 0.000 0.747 580 L CB -0.838 41.019 42.059 -0.336 0.000 0.896 580 L HN 0.440 nan 8.230 nan 0.000 0.432 581 G N 0.118 108.703 108.800 -0.358 0.000 2.422 581 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.218 581 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.218 581 G C 1.664 176.468 174.900 -0.159 0.000 1.146 581 G CA 0.892 45.780 45.100 -0.354 0.000 0.769 581 G HN 0.196 nan 8.290 nan 0.000 0.547 582 K N 0.459 120.806 120.400 -0.087 0.000 2.025 582 K HA 0.096 4.414 4.320 -0.003 0.000 0.207 582 K C 2.447 179.097 176.600 0.082 0.000 1.049 582 K CA 0.884 57.175 56.287 0.007 0.000 0.933 582 K CB -0.543 31.997 32.500 0.066 0.000 0.714 582 K HN 0.341 nan 8.250 nan 0.000 0.438 583 L N 0.295 121.580 121.223 0.104 0.000 2.046 583 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 583 L C 2.697 179.627 176.870 0.100 0.000 1.077 583 L CA 1.518 56.471 54.840 0.189 0.000 0.747 583 L CB -0.591 41.515 42.059 0.079 0.000 0.896 583 L HN 0.312 nan 8.230 nan 0.000 0.432 584 Q N 0.188 119.985 119.800 -0.004 0.000 1.993 584 Q HA -0.165 4.173 4.340 -0.003 0.000 0.202 584 Q C 2.330 178.307 176.000 -0.039 0.000 0.984 584 Q CA 2.462 58.245 55.803 -0.032 0.000 0.837 584 Q CB -0.214 28.476 28.738 -0.081 0.000 0.902 584 Q HN 0.311 nan 8.270 nan 0.000 0.423 585 S N -0.821 114.841 115.700 -0.064 0.000 2.368 585 S HA -0.089 4.379 4.470 -0.003 0.000 0.224 585 S C 1.865 176.399 174.600 -0.111 0.000 1.029 585 S CA 1.556 59.712 58.200 -0.074 0.000 0.988 585 S CB -0.346 62.811 63.200 -0.072 0.000 0.838 585 S HN 0.511 nan 8.310 nan 0.000 0.462 586 T N 0.014 114.459 114.554 -0.181 0.000 2.983 586 T HA 0.132 4.480 4.350 -0.003 0.000 0.250 586 T C 0.972 175.379 174.700 -0.488 0.000 1.037 586 T CA 0.617 62.483 62.100 -0.390 0.000 1.142 586 T CB -0.176 68.310 68.868 -0.637 0.000 0.876 586 T HN 0.397 nan 8.240 nan 0.000 0.455 587 Y N 0.035 120.347 120.300 0.020 0.000 2.462 587 Y HA 0.389 4.937 4.550 -0.003 0.000 0.261 587 Y C 1.632 177.552 175.900 0.033 0.000 1.146 587 Y CA -0.483 57.645 58.100 0.047 0.000 1.283 587 Y CB 0.212 38.703 38.460 0.052 0.000 1.090 587 Y HN 0.144 nan 8.280 nan 0.000 0.526 588 I N -0.789 119.837 120.570 0.093 0.000 3.393 588 I HA 0.010 4.178 4.170 -0.003 0.000 0.250 588 I C 1.801 177.922 176.117 0.006 0.000 1.122 588 I CA 0.670 61.998 61.300 0.046 0.000 1.484 588 I CB -0.804 37.211 38.000 0.024 0.000 1.468 588 I HN 0.096 nan 8.210 nan 0.000 0.461 589 E N 1.350 121.542 120.200 -0.014 0.000 2.047 589 E HA -0.094 4.254 4.350 -0.003 0.000 0.191 589 E C 2.154 178.735 176.600 -0.031 0.000 0.987 589 E CA 1.263 57.648 56.400 -0.025 0.000 0.799 589 E CB -0.293 29.388 29.700 -0.032 0.000 0.752 589 E HN 0.522 nan 8.360 nan 0.000 0.449 590 G N 1.610 110.381 108.800 -0.049 0.000 2.418 590 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.217 590 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.217 590 G C 1.563 176.447 174.900 -0.027 0.000 1.158 590 G CA 0.458 45.523 45.100 -0.058 0.000 0.771 590 G HN 0.085 nan 8.290 nan 0.000 0.545 591 L N 0.497 121.720 121.223 0.000 0.000 2.027 591 L HA 0.163 4.501 4.340 -0.003 0.000 0.206 591 L C 2.767 179.637 176.870 -0.000 0.000 1.074 591 L CA 1.253 56.115 54.840 0.037 0.000 0.745 591 L CB -0.598 41.517 42.059 0.093 0.000 0.898 591 L HN 0.191 nan 8.230 nan 0.000 0.433 592 L N -0.715 120.499 121.223 -0.015 0.000 2.127 592 L HA -0.271 4.067 4.340 -0.003 0.000 0.211 592 L C 2.481 179.337 176.870 -0.023 0.000 1.089 592 L CA 1.322 56.146 54.840 -0.027 0.000 0.757 592 L CB -0.561 41.482 42.059 -0.027 0.000 0.899 592 L HN 0.286 nan 8.230 nan 0.000 0.434 593 K N -0.324 120.064 120.400 -0.019 0.000 2.211 593 K HA -0.104 4.214 4.320 -0.003 0.000 0.203 593 K C 1.598 178.188 176.600 -0.017 0.000 1.050 593 K CA 1.429 57.704 56.287 -0.019 0.000 0.945 593 K CB 0.031 32.518 32.500 -0.022 0.000 0.732 593 K HN 0.364 nan 8.250 nan 0.000 0.451 594 V N -2.239 117.668 119.914 -0.011 0.000 3.483 594 V HA 0.170 4.288 4.120 -0.003 0.000 0.301 594 V C 0.438 176.532 176.094 -0.000 0.000 1.389 594 V CA -0.542 61.755 62.300 -0.006 0.000 1.101 594 V CB 0.171 31.994 31.823 0.000 0.000 0.971 594 V HN -0.215 nan 8.190 nan 0.000 0.434 595 V N 3.060 122.968 119.914 -0.010 0.000 2.555 595 V HA 0.313 4.431 4.120 -0.003 0.000 0.286 595 V C 0.804 176.901 176.094 0.006 0.000 1.044 595 V CA -0.393 61.900 62.300 -0.013 0.000 1.026 595 V CB 0.762 32.561 31.823 -0.040 0.000 0.981 595 V HN 0.505 nan 8.190 nan 0.000 0.480 596 R N 6.034 126.559 120.500 0.041 0.000 2.351 596 R HA 0.145 4.483 4.340 -0.003 0.000 0.318 596 R C -1.765 174.554 176.300 0.031 0.000 1.055 596 R CA -1.505 54.628 56.100 0.054 0.000 0.968 596 R CB 0.538 30.922 30.300 0.141 0.000 0.974 596 R HN 0.492 nan 8.270 nan 0.000 0.439 597 P HA -0.209 nan 4.420 nan 0.000 0.217 597 P C 0.747 178.052 177.300 0.009 0.000 1.148 597 P CA 1.351 64.453 63.100 0.003 0.000 0.828 597 P CB 0.227 31.925 31.700 -0.003 0.000 0.783 598 D N -1.703 118.712 120.400 0.024 0.000 2.183 598 D HA -0.073 4.565 4.640 -0.003 0.000 0.205 598 D C 1.493 177.810 176.300 0.027 0.000 0.962 598 D CA 1.790 55.806 54.000 0.027 0.000 0.849 598 D CB -1.271 39.554 40.800 0.041 0.000 0.978 598 D HN 0.223 nan 8.370 nan 0.000 0.488 599 T N -2.917 111.666 114.554 0.048 0.000 3.040 599 T HA 0.120 4.468 4.350 -0.003 0.000 0.250 599 T C 0.677 175.379 174.700 0.003 0.000 1.058 599 T CA -0.364 61.755 62.100 0.033 0.000 0.988 599 T CB 0.081 68.999 68.868 0.083 0.000 0.993 599 T HN -0.133 nan 8.240 nan 0.000 0.519 600 K N 0.915 121.317 120.400 0.003 0.000 3.016 600 K HA -0.136 4.182 4.320 -0.003 0.000 0.262 600 K C -0.461 176.107 176.600 -0.054 0.000 1.043 600 K CA 0.853 57.123 56.287 -0.028 0.000 0.761 600 K CB -1.882 30.594 32.500 -0.041 0.000 1.230 600 K HN 0.614 nan 8.250 nan 0.000 0.485 601 K N -0.251 120.124 120.400 -0.042 0.000 2.350 601 K HA 0.599 4.917 4.320 -0.003 0.000 0.241 601 K C 0.035 176.545 176.600 -0.150 0.000 0.994 601 K CA -0.964 55.239 56.287 -0.140 0.000 0.839 601 K CB 2.289 34.634 32.500 -0.259 0.000 1.244 601 K HN 0.002 nan 8.250 nan 0.000 0.443 602 V N -1.123 118.661 119.914 -0.218 0.000 2.513 602 V HA 0.440 4.558 4.120 -0.003 0.000 0.299 602 V C -0.592 175.299 176.094 -0.337 0.000 1.035 602 V CA -0.642 61.577 62.300 -0.135 0.000 0.889 602 V CB 1.382 33.207 31.823 0.004 0.000 0.988 602 V HN 0.711 nan 8.190 nan 0.000 0.440 603 H N 2.428 121.421 119.070 -0.127 0.000 2.736 603 H HA 0.366 4.920 4.556 -0.003 0.000 0.271 603 H C 0.319 175.533 175.328 -0.190 0.000 1.184 603 H CA -0.191 55.698 56.048 -0.265 0.000 1.378 603 H CB 1.622 30.980 29.762 -0.674 0.000 1.428 603 H HN 0.874 nan 8.280 nan 0.000 0.500 604 T N 2.462 116.980 114.554 -0.060 0.000 2.701 604 T HA 0.324 4.672 4.350 -0.003 0.000 0.303 604 T C 0.554 175.219 174.700 -0.058 0.000 1.030 604 T CA -0.223 61.797 62.100 -0.133 0.000 1.010 604 T CB 0.322 68.969 68.868 -0.369 0.000 1.007 604 T HN 0.421 nan 8.240 nan 0.000 0.532 605 I N 2.534 123.001 120.570 -0.170 0.000 2.447 605 I HA 0.315 4.483 4.170 -0.003 0.000 0.287 605 I C -1.021 175.005 176.117 -0.153 0.000 1.023 605 I CA -0.739 60.504 61.300 -0.095 0.000 1.083 605 I CB 1.479 39.364 38.000 -0.193 0.000 1.245 605 I HN 0.518 nan 8.210 nan 0.000 0.434 606 F N 4.859 124.881 119.950 0.120 0.000 2.421 606 F HA 0.230 4.755 4.527 -0.004 0.000 0.358 606 F C 0.906 176.742 175.800 0.059 0.000 1.115 606 F CA -0.389 57.660 58.000 0.081 0.000 1.160 606 F CB 0.337 39.382 39.000 0.075 0.000 1.123 606 F HN 0.407 nan 8.300 nan 0.000 0.508 607 N N 3.758 122.575 118.700 0.194 0.000 2.401 607 N HA -0.003 4.735 4.740 -0.003 0.000 0.255 607 N C 0.611 176.142 175.510 0.035 0.000 1.110 607 N CA 0.221 53.324 53.050 0.088 0.000 0.949 607 N CB 0.823 39.342 38.487 0.054 0.000 1.110 607 N HN 0.780 nan 8.380 nan 0.000 0.490 608 Q N 2.800 122.575 119.800 -0.043 0.000 2.425 608 Q HA 0.180 4.518 4.340 -0.003 0.000 0.204 608 Q C -0.192 175.504 176.000 -0.508 0.000 0.933 608 Q CA 0.206 55.921 55.803 -0.146 0.000 0.939 608 Q CB 0.347 29.029 28.738 -0.093 0.000 1.044 608 Q HN 0.621 nan 8.270 nan 0.000 0.513 609 A N 0.469 122.934 122.820 -0.592 0.000 2.956 609 A HA 0.300 4.618 4.320 -0.003 0.000 0.294 609 A C 0.097 177.318 177.584 -0.605 0.000 0.993 609 A CA -0.283 51.058 52.037 -1.161 0.000 1.032 609 A CB 0.293 18.934 19.000 -0.600 0.000 1.129 609 A HN 0.391 nan 8.150 nan 0.000 0.505 610 L N -0.388 120.638 121.223 -0.327 0.000 2.666 610 L HA 0.302 4.640 4.340 -0.003 0.000 0.184 610 L C 1.282 178.274 176.870 0.204 0.000 1.092 610 L CA 1.689 56.546 54.840 0.027 0.000 0.857 610 L CB 0.093 42.173 42.059 0.035 0.000 1.281 610 L HN 0.330 nan 8.230 nan 0.000 0.489 611 T N -1.266 113.411 114.554 0.205 0.000 2.932 611 T HA 0.014 4.362 4.350 -0.003 0.000 0.312 611 T C 0.799 175.652 174.700 0.255 0.000 1.071 611 T CA -0.228 61.998 62.100 0.210 0.000 1.128 611 T CB 0.584 69.552 68.868 0.167 0.000 0.984 611 T HN 0.351 nan 8.240 nan 0.000 0.549 612 Q N 1.726 121.608 119.800 0.138 0.000 2.435 612 Q HA 0.014 4.352 4.340 -0.003 0.000 0.207 612 Q C 2.197 178.213 176.000 0.026 0.000 0.956 612 Q CA 1.431 57.276 55.803 0.070 0.000 0.917 612 Q CB -0.305 28.454 28.738 0.035 0.000 0.997 612 Q HN 1.040 nan 8.270 nan 0.000 0.497 613 T N -4.876 109.712 114.554 0.055 0.000 3.022 613 T HA 0.389 4.737 4.350 -0.003 0.000 0.250 613 T C 1.320 176.050 174.700 0.050 0.000 1.060 613 T CA 0.646 62.765 62.100 0.033 0.000 1.013 613 T CB 0.739 69.626 68.868 0.031 0.000 0.982 613 T HN 0.303 nan 8.240 nan 0.000 0.508 614 G N 1.440 110.315 108.800 0.125 0.000 2.184 614 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.206 614 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.206 614 G C 0.209 175.218 174.900 0.182 0.000 0.995 614 G CA -0.410 44.792 45.100 0.171 0.000 0.651 614 G HN 0.609 nan 8.290 nan 0.000 0.511 615 R N -0.191 120.405 120.500 0.160 0.000 2.707 615 R HA 0.624 4.962 4.340 -0.003 0.000 0.270 615 R C 0.776 177.194 176.300 0.196 0.000 1.083 615 R CA -0.191 56.015 56.100 0.177 0.000 1.182 615 R CB 0.406 30.796 30.300 0.150 0.000 1.084 615 R HN 0.266 nan 8.270 nan 0.000 0.528 616 L N 0.228 121.581 121.223 0.217 0.000 2.431 616 L HA 0.372 4.710 4.340 -0.003 0.000 0.260 616 L C 0.456 177.492 176.870 0.276 0.000 1.098 616 L CA -0.390 54.564 54.840 0.191 0.000 0.800 616 L CB 1.486 43.624 42.059 0.132 0.000 1.210 616 L HN 0.730 nan 8.230 nan 0.000 0.465 617 S N -0.588 115.265 115.700 0.255 0.000 2.632 617 S HA 0.698 5.166 4.470 -0.003 0.000 0.289 617 S C -0.839 173.904 174.600 0.237 0.000 1.115 617 S CA -0.707 57.639 58.200 0.244 0.000 0.889 617 S CB 2.020 65.319 63.200 0.165 0.000 1.116 617 S HN 0.534 nan 8.310 nan 0.000 0.486 618 S N 0.610 116.399 115.700 0.149 0.000 2.538 618 S HA 0.831 5.299 4.470 -0.003 0.000 0.288 618 S C -0.838 173.751 174.600 -0.018 0.000 1.108 618 S CA -0.176 58.023 58.200 -0.002 0.000 0.971 618 S CB 1.239 64.423 63.200 -0.027 0.000 1.041 618 S HN 1.434 nan 8.310 nan 0.000 0.483 619 T N 0.563 115.070 114.554 -0.077 0.000 2.883 619 T HA 0.609 4.957 4.350 -0.003 0.000 0.301 619 T C -0.874 173.792 174.700 -0.056 0.000 1.158 619 T CA -0.780 61.295 62.100 -0.041 0.000 1.007 619 T CB 1.129 69.982 68.868 -0.025 0.000 1.186 619 T HN 0.714 nan 8.240 nan 0.000 0.499 620 E N 1.240 121.423 120.200 -0.029 0.000 2.197 620 E HA -0.132 4.216 4.350 -0.003 0.000 0.184 620 E C -2.342 174.250 176.600 -0.014 0.000 1.439 620 E CA 0.239 56.626 56.400 -0.022 0.000 0.688 620 E CB -1.035 28.645 29.700 -0.033 0.000 1.090 620 E HN 0.619 nan 8.360 nan 0.000 0.341 621 P HA 0.107 nan 4.420 nan 0.000 0.286 621 P C -0.587 176.724 177.300 0.019 0.000 1.292 621 P CA -0.684 62.433 63.100 0.028 0.000 0.842 621 P CB 0.856 32.609 31.700 0.088 0.000 1.207 622 N N 0.952 119.681 118.700 0.050 0.000 2.401 622 N HA 0.103 4.841 4.740 -0.003 0.000 0.255 622 N C 0.388 175.970 175.510 0.120 0.000 1.110 622 N CA -0.004 53.084 53.050 0.065 0.000 0.949 622 N CB -0.522 38.019 38.487 0.090 0.000 1.110 622 N HN 0.312 nan 8.380 nan 0.000 0.490 623 L N 2.645 123.920 121.223 0.086 0.000 2.653 623 L HA 0.171 4.509 4.340 -0.003 0.000 0.231 623 L C 1.117 178.104 176.870 0.195 0.000 1.153 623 L CA 0.169 55.094 54.840 0.142 0.000 0.933 623 L CB 0.093 42.199 42.059 0.078 0.000 1.175 623 L HN 0.524 nan 8.230 nan 0.000 0.473 624 Q N 0.687 120.586 119.800 0.165 0.000 2.247 624 Q HA 0.083 4.421 4.340 -0.003 0.000 0.204 624 Q C 0.335 176.439 176.000 0.174 0.000 0.872 624 Q CA 0.022 55.917 55.803 0.154 0.000 0.951 624 Q CB 0.366 29.165 28.738 0.100 0.000 1.099 624 Q HN 0.433 nan 8.270 nan 0.000 0.501 625 N N -0.262 118.540 118.700 0.170 0.000 2.536 625 N HA 0.069 4.807 4.740 -0.003 0.000 0.286 625 N C -0.672 174.891 175.510 0.090 0.000 1.577 625 N CA -0.219 52.922 53.050 0.153 0.000 0.883 625 N CB 0.338 38.947 38.487 0.203 0.000 1.390 625 N HN -0.073 nan 8.380 nan 0.000 0.491 626 I N 1.556 122.100 120.570 -0.043 0.000 2.556 626 I HA 0.292 4.460 4.170 -0.003 0.000 0.284 626 I C -1.804 174.052 176.117 -0.435 0.000 1.114 626 I CA -1.947 59.178 61.300 -0.292 0.000 1.418 626 I CB 0.032 37.773 38.000 -0.431 0.000 1.394 626 I HN -0.054 nan 8.210 nan 0.000 0.552 627 P HA 0.105 nan 4.420 nan 0.000 0.266 627 P C 0.604 177.712 177.300 -0.320 0.000 1.186 627 P CA 0.445 63.292 63.100 -0.421 0.000 0.767 627 P CB 1.065 32.489 31.700 -0.460 0.000 0.820 628 I N 0.853 121.289 120.570 -0.222 0.000 5.362 628 I HA 0.063 4.231 4.170 -0.003 0.000 0.359 628 I C 1.648 177.685 176.117 -0.134 0.000 1.172 628 I CA -0.012 61.166 61.300 -0.202 0.000 1.577 628 I CB 0.304 38.166 38.000 -0.230 0.000 1.845 628 I HN 0.096 nan 8.210 nan 0.000 0.632 629 R N 1.019 121.460 120.500 -0.099 0.000 2.092 629 R HA 0.095 4.433 4.340 -0.003 0.000 0.231 629 R C 0.220 176.484 176.300 -0.060 0.000 1.119 629 R CA 1.023 57.082 56.100 -0.068 0.000 0.970 629 R CB -0.034 30.238 30.300 -0.048 0.000 0.864 629 R HN 0.241 nan 8.270 nan 0.000 0.440 630 L N 0.764 121.953 121.223 -0.056 0.000 2.307 630 L HA 0.169 4.507 4.340 -0.003 0.000 0.284 630 L C 1.154 178.007 176.870 -0.029 0.000 1.023 630 L CA -0.606 54.212 54.840 -0.035 0.000 0.810 630 L CB 1.799 43.846 42.059 -0.020 0.000 1.231 630 L HN -0.071 nan 8.230 nan 0.000 0.423 631 E N 2.122 122.315 120.200 -0.012 0.000 2.086 631 E HA -0.263 4.085 4.350 -0.003 0.000 0.200 631 E C 1.522 178.142 176.600 0.033 0.000 1.012 631 E CA 2.068 58.481 56.400 0.020 0.000 0.812 631 E CB 0.181 29.896 29.700 0.025 0.000 0.743 631 E HN 0.659 nan 8.360 nan 0.000 0.453 632 E N -0.973 119.237 120.200 0.017 0.000 2.118 632 E HA -0.157 4.191 4.350 -0.003 0.000 0.195 632 E C 2.054 178.651 176.600 -0.005 0.000 0.992 632 E CA 1.005 57.413 56.400 0.013 0.000 0.804 632 E CB -0.335 29.383 29.700 0.030 0.000 0.741 632 E HN 0.468 nan 8.360 nan 0.000 0.458 633 G N 1.020 109.805 108.800 -0.025 0.000 2.408 633 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.215 633 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.215 633 G C 1.514 176.361 174.900 -0.088 0.000 1.156 633 G CA 0.312 45.368 45.100 -0.074 0.000 0.793 633 G HN 0.080 nan 8.290 nan 0.000 0.535 634 R N 0.691 121.161 120.500 -0.049 0.000 2.139 634 R HA -0.074 4.264 4.340 -0.003 0.000 0.243 634 R C 2.275 178.660 176.300 0.141 0.000 1.145 634 R CA 1.453 57.545 56.100 -0.013 0.000 0.976 634 R CB -0.199 30.106 30.300 0.008 0.000 0.866 634 R HN 0.249 nan 8.270 nan 0.000 0.449 635 K N 0.138 120.595 120.400 0.095 0.000 2.281 635 K HA -0.109 4.209 4.320 -0.003 0.000 0.203 635 K C 1.827 178.414 176.600 -0.021 0.000 1.046 635 K CA 0.761 57.022 56.287 -0.044 0.000 0.938 635 K CB -0.022 32.411 32.500 -0.111 0.000 0.737 635 K HN 0.215 nan 8.250 nan 0.000 0.458 636 I N 1.300 121.878 120.570 0.013 0.000 2.335 636 I HA -0.275 3.893 4.170 -0.003 0.000 0.251 636 I C 1.866 178.104 176.117 0.202 0.000 1.129 636 I CA 1.515 62.858 61.300 0.072 0.000 1.402 636 I CB -0.748 37.276 38.000 0.041 0.000 1.069 636 I HN 0.193 nan 8.210 nan 0.000 0.424 637 R N 0.381 120.974 120.500 0.154 0.000 2.285 637 R HA -0.131 4.207 4.340 -0.003 0.000 0.213 637 R C 1.927 178.458 176.300 0.385 0.000 1.068 637 R CA 0.530 56.786 56.100 0.261 0.000 1.004 637 R CB -0.177 30.058 30.300 -0.108 0.000 0.873 637 R HN 0.571 nan 8.270 nan 0.000 0.467 638 Q N -0.157 119.759 119.800 0.193 0.000 2.369 638 Q HA -0.005 4.333 4.340 -0.003 0.000 0.206 638 Q C 1.754 177.826 176.000 0.120 0.000 0.963 638 Q CA 1.037 56.899 55.803 0.098 0.000 0.894 638 Q CB 0.183 28.834 28.738 -0.145 0.000 0.965 638 Q HN 0.318 nan 8.270 nan 0.000 0.475 639 A N 0.139 123.036 122.820 0.128 0.000 2.169 639 A HA 0.057 4.375 4.320 -0.003 0.000 0.212 639 A C 0.132 177.651 177.584 -0.108 0.000 1.153 639 A CA 0.126 52.145 52.037 -0.030 0.000 0.756 639 A CB 0.106 19.020 19.000 -0.144 0.000 0.813 639 A HN 0.158 nan 8.150 nan 0.000 0.471 640 F N 0.527 120.592 119.950 0.192 0.000 2.371 640 F HA 0.466 4.991 4.527 -0.003 0.000 0.363 640 F C 0.343 176.255 175.800 0.187 0.000 1.122 640 F CA -0.644 57.488 58.000 0.219 0.000 1.129 640 F CB 1.418 40.667 39.000 0.416 0.000 1.173 640 F HN 0.060 nan 8.300 nan 0.000 0.489 641 V N 1.615 121.658 119.914 0.215 0.000 3.126 641 V HA 0.761 4.879 4.120 -0.003 0.000 0.314 641 V C -2.870 173.301 176.094 0.128 0.000 1.138 641 V CA -3.271 59.128 62.300 0.164 0.000 1.034 641 V CB 1.915 33.795 31.823 0.095 0.000 1.075 641 V HN 0.332 nan 8.190 nan 0.000 0.442 642 P HA 0.209 nan 4.420 nan 0.000 0.269 642 P C 0.731 178.044 177.300 0.021 0.000 1.215 642 P CA 0.333 63.511 63.100 0.130 0.000 0.780 642 P CB 0.801 32.630 31.700 0.215 0.000 0.898 643 S N 0.046 115.711 115.700 -0.058 0.000 2.522 643 S HA 0.033 4.501 4.470 -0.003 0.000 0.227 643 S C 0.383 174.796 174.600 -0.311 0.000 0.986 643 S CA 0.464 58.562 58.200 -0.171 0.000 0.929 643 S CB -0.368 62.724 63.200 -0.179 0.000 0.769 643 S HN 0.469 nan 8.310 nan 0.000 0.529 644 E N 0.698 120.630 120.200 -0.448 0.000 2.369 644 E HA 0.491 4.839 4.350 -0.003 0.000 0.270 644 E C -1.109 175.362 176.600 -0.215 0.000 0.909 644 E CA -0.797 55.283 56.400 -0.534 0.000 0.775 644 E CB 2.052 31.017 29.700 -1.224 0.000 1.270 644 E HN 0.088 nan 8.360 nan 0.000 0.445 645 S N 1.746 117.385 115.700 -0.102 0.000 2.562 645 S HA 0.011 4.479 4.470 -0.003 0.000 0.281 645 S C -0.086 174.624 174.600 0.184 0.000 1.333 645 S CA 0.048 58.271 58.200 0.038 0.000 1.052 645 S CB 0.118 63.333 63.200 0.025 0.000 0.884 645 S HN 0.657 nan 8.310 nan 0.000 0.506 646 D N -0.510 120.004 120.400 0.190 0.000 3.041 646 D HA -0.138 4.500 4.640 -0.003 0.000 0.220 646 D C -0.854 175.633 176.300 0.312 0.000 1.157 646 D CA 1.027 55.155 54.000 0.213 0.000 0.876 646 D CB -1.018 39.884 40.800 0.170 0.000 1.107 646 D HN 0.502 nan 8.370 nan 0.000 0.422 647 W N 0.072 121.373 121.300 0.003 0.000 2.576 647 W HA 0.733 5.391 4.660 -0.003 0.000 0.360 647 W C 0.549 177.080 176.519 0.020 0.000 1.109 647 W CA -0.406 56.932 57.345 -0.011 0.000 1.237 647 W CB 0.748 30.191 29.460 -0.028 0.000 1.369 647 W HN -0.180 nan 8.180 nan 0.000 0.609 648 L N 2.766 124.104 121.223 0.191 0.000 2.376 648 L HA 0.470 4.808 4.340 -0.003 0.000 0.258 648 L C -0.705 176.279 176.870 0.188 0.000 1.013 648 L CA -1.327 53.622 54.840 0.183 0.000 0.822 648 L CB 1.794 43.945 42.059 0.153 0.000 1.388 648 L HN 0.004 nan 8.230 nan 0.000 0.413 649 I N 1.575 122.279 120.570 0.224 0.000 2.365 649 I HA 0.281 4.449 4.170 -0.003 0.000 0.291 649 I C -0.608 175.679 176.117 0.283 0.000 1.004 649 I CA 0.051 61.475 61.300 0.206 0.000 1.311 649 I CB 0.985 39.098 38.000 0.189 0.000 1.401 649 I HN 0.341 nan 8.210 nan 0.000 0.491 650 F N 5.734 125.735 119.950 0.085 0.000 2.493 650 F HA 0.728 5.253 4.527 -0.003 0.000 0.329 650 F C -0.522 175.335 175.800 0.093 0.000 1.126 650 F CA -0.633 57.440 58.000 0.121 0.000 0.937 650 F CB 1.570 40.581 39.000 0.018 0.000 1.146 650 F HN 0.492 nan 8.300 nan 0.000 0.442 651 A N 4.609 127.328 122.820 -0.169 0.000 2.343 651 A HA 0.910 5.228 4.320 -0.003 0.000 0.308 651 A C -1.512 175.990 177.584 -0.136 0.000 1.092 651 A CA -0.290 51.739 52.037 -0.014 0.000 0.751 651 A CB 0.964 20.041 19.000 0.129 0.000 1.203 651 A HN 1.288 nan 8.150 nan 0.000 0.452 652 A N 3.049 125.886 122.820 0.028 0.000 2.356 652 A HA 0.774 5.092 4.320 -0.003 0.000 0.310 652 A C -1.095 176.482 177.584 -0.011 0.000 1.075 652 A CA -0.503 51.548 52.037 0.024 0.000 0.746 652 A CB 0.948 20.030 19.000 0.138 0.000 1.221 652 A HN 0.911 nan 8.150 nan 0.000 0.443 653 D N 1.281 121.667 120.400 -0.024 0.000 2.671 653 D HA 0.414 5.052 4.640 -0.003 0.000 0.232 653 D C -1.300 174.974 176.300 -0.043 0.000 1.114 653 D CA -0.354 53.638 54.000 -0.013 0.000 0.858 653 D CB 0.899 41.747 40.800 0.081 0.000 1.544 653 D HN 0.335 nan 8.370 nan 0.000 0.471 654 Y N 0.430 120.758 120.300 0.047 0.000 2.411 654 Y HA 0.201 4.749 4.550 -0.003 0.000 0.333 654 Y C 1.347 177.257 175.900 0.016 0.000 1.186 654 Y CA 0.087 58.198 58.100 0.017 0.000 1.381 654 Y CB 1.198 39.652 38.460 -0.010 0.000 1.273 654 Y HN 0.311 nan 8.280 nan 0.000 0.546 655 S N 4.341 120.146 115.700 0.175 0.000 2.411 655 S HA 0.149 4.617 4.470 -0.003 0.000 0.294 655 S C -0.433 174.202 174.600 0.058 0.000 1.115 655 S CA -0.692 57.574 58.200 0.110 0.000 1.071 655 S CB -0.044 63.213 63.200 0.095 0.000 0.967 655 S HN 0.708 nan 8.310 nan 0.000 0.488 656 Q N 2.865 122.693 119.800 0.047 0.000 2.451 656 Q HA -0.219 4.119 4.340 -0.003 0.000 0.305 656 Q C 0.654 176.556 176.000 -0.164 0.000 1.345 656 Q CA 0.737 56.525 55.803 -0.024 0.000 0.854 656 Q CB -2.151 26.629 28.738 0.070 0.000 1.162 656 Q HN 0.918 nan 8.270 nan 0.000 0.440 657 I N -0.723 119.770 120.570 -0.129 0.000 2.286 657 I HA -0.274 3.894 4.170 -0.003 0.000 0.248 657 I C 2.045 178.006 176.117 -0.259 0.000 1.115 657 I CA 1.540 62.691 61.300 -0.249 0.000 1.392 657 I CB 0.223 38.028 38.000 -0.326 0.000 1.065 657 I HN 0.356 nan 8.210 nan 0.000 0.418 658 E N 0.503 120.590 120.200 -0.189 0.000 2.077 658 E HA -0.226 4.122 4.350 -0.003 0.000 0.193 658 E C 2.258 178.754 176.600 -0.174 0.000 0.989 658 E CA 1.328 57.627 56.400 -0.169 0.000 0.800 658 E CB -0.115 29.497 29.700 -0.147 0.000 0.746 658 E HN 0.527 nan 8.360 nan 0.000 0.452 659 L N 0.363 121.491 121.223 -0.158 0.000 2.141 659 L HA -0.130 4.208 4.340 -0.003 0.000 0.209 659 L C 2.504 179.270 176.870 -0.173 0.000 1.094 659 L CA 0.863 55.669 54.840 -0.057 0.000 0.763 659 L CB -0.167 41.999 42.059 0.178 0.000 0.908 659 L HN 0.043 nan 8.230 nan 0.000 0.437 660 R N -0.896 119.265 120.500 -0.565 0.000 2.073 660 R HA -0.097 4.241 4.340 -0.003 0.000 0.229 660 R C 2.247 178.365 176.300 -0.304 0.000 1.120 660 R CA 0.938 56.599 56.100 -0.731 0.000 0.967 660 R CB -0.338 29.480 30.300 -0.803 0.000 0.862 660 R HN 0.136 nan 8.270 nan 0.000 0.436 661 V N 1.452 121.212 119.914 -0.257 0.000 2.343 661 V HA -0.230 3.888 4.120 -0.003 0.000 0.247 661 V C 2.162 178.185 176.094 -0.118 0.000 1.051 661 V CA 1.525 63.721 62.300 -0.172 0.000 1.036 661 V CB -0.405 31.309 31.823 -0.183 0.000 0.654 661 V HN 0.253 nan 8.190 nan 0.000 0.451 662 L N 0.966 122.100 121.223 -0.149 0.000 2.046 662 L HA -0.072 4.266 4.340 -0.003 0.000 0.208 662 L C 2.432 179.228 176.870 -0.123 0.000 1.077 662 L CA 2.393 57.118 54.840 -0.191 0.000 0.747 662 L CB -1.009 40.968 42.059 -0.138 0.000 0.896 662 L HN 0.213 nan 8.230 nan 0.000 0.432 663 A N -1.217 121.593 122.820 -0.016 0.000 1.908 663 A HA -0.314 4.004 4.320 -0.003 0.000 0.218 663 A C 2.286 179.885 177.584 0.024 0.000 1.181 663 A CA 1.894 53.968 52.037 0.062 0.000 0.627 663 A CB -1.080 18.041 19.000 0.202 0.000 0.818 663 A HN 0.762 nan 8.150 nan 0.000 0.445 664 H N 0.750 119.772 119.070 -0.081 0.000 2.299 664 H HA -0.093 4.461 4.556 -0.003 0.000 0.302 664 H C 1.882 177.156 175.328 -0.089 0.000 1.078 664 H CA 2.200 58.200 56.048 -0.078 0.000 1.323 664 H CB -0.329 29.370 29.762 -0.104 0.000 1.381 664 H HN 0.529 nan 8.280 nan 0.000 0.498 665 I N -1.508 118.979 120.570 -0.139 0.000 2.252 665 I HA -0.027 4.141 4.170 -0.003 0.000 0.245 665 I C 2.395 178.385 176.117 -0.212 0.000 1.102 665 I CA 1.598 62.774 61.300 -0.207 0.000 1.385 665 I CB -0.610 37.260 38.000 -0.217 0.000 1.064 665 I HN 0.317 nan 8.210 nan 0.000 0.414 666 A N 0.363 123.044 122.820 -0.232 0.000 2.123 666 A HA -0.007 4.311 4.320 -0.003 0.000 0.214 666 A C 1.221 178.792 177.584 -0.021 0.000 1.152 666 A CA 0.571 52.560 52.037 -0.080 0.000 0.728 666 A CB -0.553 18.418 19.000 -0.049 0.000 0.814 666 A HN 0.628 nan 8.150 nan 0.000 0.464 667 E N 0.407 120.568 120.200 -0.066 0.000 2.389 667 E HA -0.183 4.165 4.350 -0.003 0.000 0.243 667 E C -0.643 175.970 176.600 0.021 0.000 1.154 667 E CA 0.618 56.993 56.400 -0.042 0.000 0.723 667 E CB -1.372 28.294 29.700 -0.058 0.000 1.261 667 E HN 0.721 nan 8.360 nan 0.000 0.390 668 D N 0.680 121.115 120.400 0.058 0.000 2.339 668 D HA -0.008 4.630 4.640 -0.003 0.000 0.256 668 D C 0.796 177.157 176.300 0.103 0.000 1.214 668 D CA -0.175 53.890 54.000 0.109 0.000 0.877 668 D CB 0.729 41.638 40.800 0.181 0.000 1.111 668 D HN 0.036 nan 8.370 nan 0.000 0.478 669 D N 3.432 123.875 120.400 0.071 0.000 2.123 669 D HA -0.208 4.430 4.640 -0.003 0.000 0.196 669 D C 1.489 177.825 176.300 0.061 0.000 0.992 669 D CA 1.018 55.048 54.000 0.051 0.000 0.833 669 D CB 0.062 40.875 40.800 0.021 0.000 0.954 669 D HN 0.486 nan 8.370 nan 0.000 0.455 670 N N 0.289 119.029 118.700 0.067 0.000 2.106 670 N HA -0.124 4.614 4.740 -0.003 0.000 0.188 670 N C 1.709 177.326 175.510 0.177 0.000 1.029 670 N CA 0.504 53.585 53.050 0.052 0.000 0.848 670 N CB -0.339 38.075 38.487 -0.121 0.000 1.007 670 N HN 0.041 nan 8.380 nan 0.000 0.423 671 L N 0.394 121.799 121.223 0.303 0.000 2.056 671 L HA 0.077 4.415 4.340 -0.003 0.000 0.207 671 L C 2.150 179.112 176.870 0.153 0.000 1.078 671 L CA 1.416 56.373 54.840 0.196 0.000 0.749 671 L CB -0.482 41.650 42.059 0.122 0.000 0.901 671 L HN 0.271 nan 8.230 nan 0.000 0.433 672 M N -1.185 118.513 119.600 0.163 0.000 2.159 672 M HA -0.195 4.283 4.480 -0.003 0.000 0.263 672 M C 2.137 178.514 176.300 0.129 0.000 1.063 672 M CA 1.752 57.153 55.300 0.169 0.000 1.110 672 M CB -0.361 32.306 32.600 0.111 0.000 1.374 672 M HN 0.232 nan 8.290 nan 0.000 0.411 673 E N 0.912 121.158 120.200 0.076 0.000 2.106 673 E HA -0.119 4.229 4.350 -0.003 0.000 0.192 673 E C 1.829 178.440 176.600 0.017 0.000 0.984 673 E CA 1.755 58.181 56.400 0.043 0.000 0.806 673 E CB -0.148 29.564 29.700 0.020 0.000 0.750 673 E HN 0.379 nan 8.360 nan 0.000 0.458 674 A N -0.176 122.626 122.820 -0.030 0.000 1.883 674 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 674 A C 2.032 179.507 177.584 -0.180 0.000 1.186 674 A CA 1.620 53.567 52.037 -0.149 0.000 0.624 674 A CB -0.959 17.878 19.000 -0.272 0.000 0.822 674 A HN 0.377 nan 8.150 nan 0.000 0.444 675 F N -0.386 119.576 119.950 0.021 0.000 2.325 675 F HA 0.028 4.553 4.527 -0.003 0.000 0.299 675 F C 2.442 178.251 175.800 0.014 0.000 1.090 675 F CA 1.061 59.066 58.000 0.009 0.000 1.392 675 F CB -0.312 38.688 39.000 0.000 0.000 1.053 675 F HN 0.110 nan 8.300 nan 0.000 0.521 676 R N -0.128 120.476 120.500 0.174 0.000 2.148 676 R HA -0.045 4.293 4.340 -0.003 0.000 0.227 676 R C 1.771 178.116 176.300 0.075 0.000 1.103 676 R CA 0.883 57.049 56.100 0.110 0.000 0.983 676 R CB -0.174 30.174 30.300 0.080 0.000 0.874 676 R HN 0.217 nan 8.270 nan 0.000 0.451 677 R N 0.349 120.881 120.500 0.054 0.000 2.317 677 R HA -0.011 4.327 4.340 -0.003 0.000 0.208 677 R C -0.163 176.159 176.300 0.037 0.000 0.914 677 R CA 0.131 56.249 56.100 0.031 0.000 1.060 677 R CB 0.095 30.398 30.300 0.006 0.000 1.015 677 R HN 0.055 nan 8.270 nan 0.000 0.498 678 D N 1.224 121.666 120.400 0.071 0.000 2.686 678 D HA -0.178 4.460 4.640 -0.003 0.000 0.235 678 D C -0.730 175.593 176.300 0.038 0.000 1.160 678 D CA 0.562 54.618 54.000 0.093 0.000 0.645 678 D CB -0.899 39.952 40.800 0.084 0.000 1.039 678 D HN 0.201 nan 8.370 nan 0.000 0.423 679 L N -0.090 121.120 121.223 -0.021 0.000 2.466 679 L HA 0.223 4.561 4.340 -0.003 0.000 0.257 679 L C 1.202 178.033 176.870 -0.066 0.000 1.189 679 L CA -0.502 54.308 54.840 -0.050 0.000 0.813 679 L CB 0.358 42.367 42.059 -0.084 0.000 1.118 679 L HN 0.122 nan 8.230 nan 0.000 0.471 680 D N 1.343 121.718 120.400 -0.043 0.000 2.342 680 D HA -0.022 4.616 4.640 -0.003 0.000 0.260 680 D C 0.782 177.017 176.300 -0.107 0.000 1.278 680 D CA -0.108 53.866 54.000 -0.043 0.000 0.910 680 D CB 1.036 41.841 40.800 0.010 0.000 1.079 680 D HN 0.382 nan 8.370 nan 0.000 0.496 681 I N 5.420 125.855 120.570 -0.224 0.000 2.454 681 I HA -0.247 3.921 4.170 -0.003 0.000 0.254 681 I C 1.771 177.791 176.117 -0.162 0.000 1.156 681 I CA 1.396 62.515 61.300 -0.301 0.000 1.433 681 I CB -0.213 37.545 38.000 -0.402 0.000 1.082 681 I HN 0.491 nan 8.210 nan 0.000 0.432 682 H N -0.775 118.328 119.070 0.055 0.000 2.403 682 H HA 0.025 4.579 4.556 -0.003 0.000 0.298 682 H C 2.190 177.574 175.328 0.092 0.000 1.059 682 H CA 1.758 57.860 56.048 0.090 0.000 1.363 682 H CB -0.924 28.900 29.762 0.104 0.000 1.410 682 H HN 0.269 nan 8.280 nan 0.000 0.528 683 T N 1.257 115.913 114.554 0.169 0.000 2.777 683 T HA -0.125 4.223 4.350 -0.003 0.000 0.266 683 T C 2.105 176.865 174.700 0.100 0.000 1.040 683 T CA 1.675 63.851 62.100 0.127 0.000 1.141 683 T CB 0.092 69.010 68.868 0.083 0.000 0.868 683 T HN 0.187 nan 8.240 nan 0.000 0.444 684 K N 1.345 121.779 120.400 0.057 0.000 2.057 684 K HA -0.062 4.256 4.320 -0.003 0.000 0.207 684 K C 2.199 178.854 176.600 0.092 0.000 1.049 684 K CA 1.742 58.053 56.287 0.041 0.000 0.931 684 K CB -0.965 31.526 32.500 -0.015 0.000 0.714 684 K HN 0.198 nan 8.250 nan 0.000 0.440 685 T N 0.423 115.065 114.554 0.148 0.000 2.788 685 T HA -0.077 4.271 4.350 -0.003 0.000 0.268 685 T C 1.815 176.589 174.700 0.124 0.000 1.044 685 T CA 1.386 63.621 62.100 0.226 0.000 1.139 685 T CB -0.505 68.525 68.868 0.270 0.000 0.867 685 T HN 0.414 nan 8.240 nan 0.000 0.454 686 A N 1.301 124.213 122.820 0.154 0.000 1.902 686 A HA -0.040 4.278 4.320 -0.003 0.000 0.217 686 A C 2.322 180.017 177.584 0.183 0.000 1.181 686 A CA 1.457 53.622 52.037 0.212 0.000 0.623 686 A CB -0.673 18.532 19.000 0.343 0.000 0.818 686 A HN 0.453 nan 8.150 nan 0.000 0.443 687 M N -0.432 119.240 119.600 0.120 0.000 2.108 687 M HA -0.172 4.306 4.480 -0.003 0.000 0.261 687 M C 1.409 177.708 176.300 -0.002 0.000 1.066 687 M CA 1.723 57.067 55.300 0.072 0.000 1.107 687 M CB -0.459 32.162 32.600 0.035 0.000 1.356 687 M HN 0.340 nan 8.290 nan 0.000 0.406 688 D N 0.302 120.660 120.400 -0.070 0.000 2.137 688 D HA -0.017 4.621 4.640 -0.003 0.000 0.202 688 D C 1.971 178.141 176.300 -0.216 0.000 0.970 688 D CA 1.215 55.110 54.000 -0.175 0.000 0.837 688 D CB -0.202 40.408 40.800 -0.317 0.000 0.981 688 D HN 0.362 nan 8.370 nan 0.000 0.475 689 I N 0.005 120.404 120.570 -0.284 0.000 2.315 689 I HA -0.228 3.940 4.170 -0.003 0.000 0.248 689 I C 1.456 177.252 176.117 -0.536 0.000 1.117 689 I CA 0.945 61.954 61.300 -0.486 0.000 1.404 689 I CB -0.070 37.483 38.000 -0.746 0.000 1.071 689 I HN -0.107 nan 8.210 nan 0.000 0.419 690 F N 0.322 120.221 119.950 -0.085 0.000 2.727 690 F HA 0.145 4.670 4.527 -0.003 0.000 0.302 690 F C 0.838 176.597 175.800 -0.068 0.000 1.097 690 F CA -0.304 57.644 58.000 -0.087 0.000 1.330 690 F CB -0.545 38.421 39.000 -0.057 0.000 1.084 690 F HN 0.029 nan 8.300 nan 0.000 0.578 691 Q N 0.223 120.052 119.800 0.049 0.000 2.463 691 Q HA -0.134 4.204 4.340 -0.003 0.000 0.299 691 Q C -0.585 175.438 176.000 0.039 0.000 1.353 691 Q CA 0.555 56.367 55.803 0.014 0.000 0.828 691 Q CB -1.978 26.759 28.738 -0.003 0.000 1.157 691 Q HN 0.328 nan 8.270 nan 0.000 0.436 692 V N -3.425 116.527 119.914 0.064 0.000 3.046 692 V HA 0.888 5.006 4.120 -0.003 0.000 0.316 692 V C 0.587 176.701 176.094 0.033 0.000 1.104 692 V CA -0.422 61.907 62.300 0.049 0.000 1.006 692 V CB 2.148 34.009 31.823 0.064 0.000 1.058 692 V HN 0.340 nan 8.190 nan 0.000 0.440 693 S N 0.053 115.765 115.700 0.020 0.000 2.624 693 S HA 0.247 4.715 4.470 -0.003 0.000 0.263 693 S C 0.956 175.569 174.600 0.021 0.000 1.287 693 S CA 0.611 58.819 58.200 0.013 0.000 0.990 693 S CB 0.889 64.092 63.200 0.005 0.000 0.950 693 S HN 1.039 nan 8.310 nan 0.000 0.561 694 E N 0.353 120.563 120.200 0.017 0.000 2.118 694 E HA -0.222 4.126 4.350 -0.003 0.000 0.195 694 E C 0.789 177.402 176.600 0.021 0.000 0.992 694 E CA 1.624 58.037 56.400 0.023 0.000 0.804 694 E CB -0.242 29.467 29.700 0.016 0.000 0.741 694 E HN 0.726 nan 8.360 nan 0.000 0.458 695 D N 0.399 120.807 120.400 0.012 0.000 2.219 695 D HA -0.120 4.518 4.640 -0.003 0.000 0.205 695 D C 1.113 177.416 176.300 0.006 0.000 0.970 695 D CA 0.868 54.873 54.000 0.008 0.000 0.851 695 D CB -0.050 40.752 40.800 0.003 0.000 0.943 695 D HN 0.365 nan 8.370 nan 0.000 0.488 696 E N -0.063 120.142 120.200 0.008 0.000 2.489 696 E HA 0.050 4.398 4.350 -0.003 0.000 0.193 696 E C 0.014 176.615 176.600 0.001 0.000 1.057 696 E CA -0.089 56.312 56.400 0.002 0.000 0.866 696 E CB 0.825 30.527 29.700 0.003 0.000 0.916 696 E HN 0.003 nan 8.360 nan 0.000 0.500 697 V N 3.149 123.076 119.914 0.021 0.000 2.439 697 V HA 0.006 4.124 4.120 -0.003 0.000 0.271 697 V C 0.743 176.842 176.094 0.008 0.000 1.040 697 V CA -0.042 62.278 62.300 0.033 0.000 1.002 697 V CB 0.468 32.335 31.823 0.073 0.000 1.000 697 V HN 0.222 nan 8.190 nan 0.000 0.477 698 T N 3.691 118.230 114.554 -0.025 0.000 2.874 698 T HA 0.350 4.698 4.350 -0.003 0.000 0.281 698 T C -1.691 173.002 174.700 -0.011 0.000 0.994 698 T CA -1.877 60.205 62.100 -0.031 0.000 1.015 698 T CB 1.512 70.340 68.868 -0.066 0.000 1.028 698 T HN 0.359 nan 8.240 nan 0.000 0.523 699 P HA -0.087 nan 4.420 nan 0.000 0.215 699 P C 1.434 178.734 177.300 0.001 0.000 1.153 699 P CA 0.925 64.025 63.100 -0.000 0.000 0.853 699 P CB -0.011 31.683 31.700 -0.010 0.000 0.788 700 N N -1.339 117.350 118.700 -0.018 0.000 2.188 700 N HA -0.084 4.654 4.740 -0.003 0.000 0.184 700 N C 1.640 177.160 175.510 0.016 0.000 1.018 700 N CA 1.172 54.214 53.050 -0.013 0.000 0.858 700 N CB -0.602 37.865 38.487 -0.033 0.000 0.989 700 N HN 0.019 nan 8.380 nan 0.000 0.426 701 M N -0.285 119.298 119.600 -0.029 0.000 2.086 701 M HA -0.140 4.338 4.480 -0.003 0.000 0.261 701 M C 2.298 178.756 176.300 0.264 0.000 1.067 701 M CA 1.370 56.680 55.300 0.017 0.000 1.116 701 M CB -0.176 32.329 32.600 -0.158 0.000 1.348 701 M HN 0.137 nan 8.290 nan 0.000 0.407 702 R N 0.231 120.826 120.500 0.158 0.000 2.075 702 R HA -0.156 4.182 4.340 -0.003 0.000 0.232 702 R C 2.297 178.660 176.300 0.106 0.000 1.126 702 R CA 1.545 57.742 56.100 0.161 0.000 0.963 702 R CB -0.206 30.162 30.300 0.114 0.000 0.858 702 R HN 0.263 nan 8.270 nan 0.000 0.435 703 R N 0.417 120.950 120.500 0.056 0.000 2.091 703 R HA -0.174 4.164 4.340 -0.003 0.000 0.238 703 R C 2.066 178.373 176.300 0.012 0.000 1.136 703 R CA 2.056 58.151 56.100 -0.008 0.000 0.959 703 R CB -0.069 30.218 30.300 -0.022 0.000 0.856 703 R HN 0.420 nan 8.270 nan 0.000 0.437 704 Q N -0.656 119.214 119.800 0.117 0.000 2.172 704 Q HA -0.035 4.303 4.340 -0.003 0.000 0.200 704 Q C 2.092 178.215 176.000 0.204 0.000 0.964 704 Q CA 1.198 57.098 55.803 0.162 0.000 0.855 704 Q CB 0.047 28.992 28.738 0.345 0.000 0.918 704 Q HN 0.423 nan 8.270 nan 0.000 0.444 705 A N 1.656 124.632 122.820 0.261 0.000 1.930 705 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 705 A C 2.018 179.697 177.584 0.159 0.000 1.175 705 A CA 1.456 53.632 52.037 0.232 0.000 0.627 705 A CB -0.340 18.817 19.000 0.263 0.000 0.815 705 A HN 0.195 nan 8.150 nan 0.000 0.443 706 K N -0.192 120.224 120.400 0.027 0.000 2.057 706 K HA -0.077 4.241 4.320 -0.003 0.000 0.207 706 K C 2.116 178.674 176.600 -0.069 0.000 1.049 706 K CA 1.210 57.358 56.287 -0.232 0.000 0.931 706 K CB -0.323 31.866 32.500 -0.519 0.000 0.714 706 K HN 0.350 nan 8.250 nan 0.000 0.440 707 A N 0.579 123.355 122.820 -0.073 0.000 1.933 707 A HA -0.092 4.226 4.320 -0.003 0.000 0.218 707 A C 2.187 179.769 177.584 -0.004 0.000 1.175 707 A CA 1.525 53.526 52.037 -0.060 0.000 0.628 707 A CB -0.507 18.439 19.000 -0.089 0.000 0.814 707 A HN 0.180 nan 8.150 nan 0.000 0.444 708 V N 0.852 120.769 119.914 0.005 0.000 2.427 708 V HA -0.221 3.897 4.120 -0.003 0.000 0.248 708 V C 2.261 178.280 176.094 -0.125 0.000 1.051 708 V CA 2.005 64.272 62.300 -0.055 0.000 1.048 708 V CB -0.897 30.933 31.823 0.011 0.000 0.666 708 V HN 0.538 nan 8.190 nan 0.000 0.456 709 N N -0.202 118.500 118.700 0.003 0.000 2.142 709 N HA -0.091 4.647 4.740 -0.003 0.000 0.186 709 N C 1.675 177.150 175.510 -0.059 0.000 1.023 709 N CA 1.298 54.348 53.050 0.000 0.000 0.852 709 N CB -0.400 38.230 38.487 0.237 0.000 0.998 709 N HN 0.403 nan 8.380 nan 0.000 0.424 710 F N 0.919 120.767 119.950 -0.171 0.000 2.216 710 F HA -0.014 4.511 4.527 -0.003 0.000 0.300 710 F C 2.350 177.798 175.800 -0.586 0.000 1.085 710 F CA 1.129 58.961 58.000 -0.280 0.000 1.326 710 F CB -0.485 38.438 39.000 -0.127 0.000 1.027 710 F HN 0.078 nan 8.300 nan 0.000 0.497 711 G N -1.151 107.534 108.800 -0.192 0.000 2.545 711 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.212 711 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.212 711 G C 1.589 176.348 174.900 -0.235 0.000 1.144 711 G CA 0.306 45.288 45.100 -0.196 0.000 0.813 711 G HN 0.266 nan 8.290 nan 0.000 0.531 712 I N 1.241 121.639 120.570 -0.286 0.000 2.315 712 I HA -0.149 4.019 4.170 -0.003 0.000 0.251 712 I C 2.583 178.594 176.117 -0.177 0.000 1.125 712 I CA 0.921 62.044 61.300 -0.295 0.000 1.392 712 I CB 0.102 37.779 38.000 -0.539 0.000 1.065 712 I HN 0.042 nan 8.210 nan 0.000 0.424 713 V N -0.401 119.336 119.914 -0.294 0.000 2.453 713 V HA -0.237 3.881 4.120 -0.003 0.000 0.247 713 V C 1.735 177.808 176.094 -0.036 0.000 1.048 713 V CA 1.389 63.552 62.300 -0.228 0.000 1.049 713 V CB -0.902 30.676 31.823 -0.409 0.000 0.672 713 V HN 0.380 nan 8.190 nan 0.000 0.457 714 Y N 0.734 121.047 120.300 0.022 0.000 2.471 714 Y HA 0.514 5.062 4.550 -0.003 0.000 0.286 714 Y C 1.407 177.350 175.900 0.073 0.000 1.188 714 Y CA -0.392 57.738 58.100 0.050 0.000 1.286 714 Y CB -0.765 37.730 38.460 0.058 0.000 1.072 714 Y HN 0.273 nan 8.280 nan 0.000 0.517 715 G N 1.575 110.482 108.800 0.178 0.000 3.436 715 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.685 715 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.685 715 G C -0.007 174.979 174.900 0.144 0.000 1.039 715 G CA -0.561 44.634 45.100 0.158 0.000 0.879 715 G HN 0.555 nan 8.290 nan 0.000 0.478 716 I N -0.411 120.240 120.570 0.136 0.000 3.115 716 I HA 0.404 4.572 4.170 -0.003 0.000 0.315 716 I C 0.622 176.822 176.117 0.139 0.000 1.211 716 I CA 1.070 62.443 61.300 0.121 0.000 1.453 716 I CB 0.875 39.002 38.000 0.210 0.000 1.307 716 I HN 1.304 nan 8.210 nan 0.000 0.568 717 S N 2.871 118.643 115.700 0.120 0.000 2.333 717 S HA 0.207 4.675 4.470 -0.003 0.000 0.250 717 S C 0.176 174.854 174.600 0.130 0.000 0.959 717 S CA -0.252 58.037 58.200 0.148 0.000 1.037 717 S CB 0.574 63.869 63.200 0.158 0.000 1.215 717 S HN 0.917 nan 8.310 nan 0.000 0.410 718 D N 3.287 123.778 120.400 0.152 0.000 2.172 718 D HA -0.249 4.389 4.640 -0.003 0.000 0.196 718 D C 1.409 177.787 176.300 0.131 0.000 0.999 718 D CA 1.835 55.911 54.000 0.127 0.000 0.856 718 D CB -0.400 40.487 40.800 0.146 0.000 0.934 718 D HN 0.664 nan 8.370 nan 0.000 0.453 719 Y N 1.484 121.820 120.300 0.061 0.000 2.145 719 Y HA -0.008 4.540 4.550 -0.003 0.000 0.286 719 Y C 2.569 178.486 175.900 0.029 0.000 1.145 719 Y CA 2.014 60.141 58.100 0.045 0.000 1.148 719 Y CB -0.676 37.819 38.460 0.058 0.000 0.981 719 Y HN 0.024 nan 8.280 nan 0.000 0.507 720 G N 0.313 109.033 108.800 -0.135 0.000 2.402 720 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.216 720 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.216 720 G C 1.581 176.384 174.900 -0.162 0.000 1.162 720 G CA 0.968 45.935 45.100 -0.223 0.000 0.777 720 G HN 0.452 nan 8.290 nan 0.000 0.539 721 L N 1.376 122.548 121.223 -0.085 0.000 2.056 721 L HA 0.216 4.554 4.340 -0.003 0.000 0.207 721 L C 3.058 179.844 176.870 -0.140 0.000 1.078 721 L CA 2.007 56.789 54.840 -0.097 0.000 0.749 721 L CB -0.741 41.270 42.059 -0.080 0.000 0.901 721 L HN 0.228 nan 8.230 nan 0.000 0.433 722 A N -1.097 121.647 122.820 -0.126 0.000 1.908 722 A HA -0.251 4.067 4.320 -0.003 0.000 0.218 722 A C 2.185 179.686 177.584 -0.139 0.000 1.181 722 A CA 1.769 53.737 52.037 -0.116 0.000 0.627 722 A CB -0.594 18.379 19.000 -0.045 0.000 0.818 722 A HN 0.590 nan 8.150 nan 0.000 0.445 723 Q N -0.043 119.631 119.800 -0.209 0.000 2.050 723 Q HA -0.177 4.161 4.340 -0.003 0.000 0.202 723 Q C 1.881 177.800 176.000 -0.134 0.000 0.980 723 Q CA 1.919 57.603 55.803 -0.199 0.000 0.840 723 Q CB -0.655 27.891 28.738 -0.320 0.000 0.898 723 Q HN 0.845 nan 8.270 nan 0.000 0.424 724 N N -0.098 118.524 118.700 -0.131 0.000 2.188 724 N HA -0.066 4.672 4.740 -0.003 0.000 0.184 724 N C 1.484 176.930 175.510 -0.106 0.000 1.018 724 N CA 0.502 53.491 53.050 -0.102 0.000 0.858 724 N CB 0.081 38.517 38.487 -0.085 0.000 0.989 724 N HN 0.146 nan 8.380 nan 0.000 0.426 725 L N 0.291 121.437 121.223 -0.129 0.000 2.607 725 L HA 0.125 4.463 4.340 -0.003 0.000 0.228 725 L C 0.060 176.865 176.870 -0.109 0.000 1.123 725 L CA -0.220 54.538 54.840 -0.138 0.000 0.890 725 L CB -0.239 41.687 42.059 -0.221 0.000 1.103 725 L HN 0.164 nan 8.230 nan 0.000 0.468 726 N N 1.744 120.390 118.700 -0.090 0.000 2.688 726 N HA -0.216 4.522 4.740 -0.003 0.000 0.258 726 N C -0.543 174.936 175.510 -0.052 0.000 1.016 726 N CA 0.715 53.730 53.050 -0.058 0.000 0.747 726 N CB -0.898 37.565 38.487 -0.039 0.000 0.895 726 N HN 0.600 nan 8.380 nan 0.000 0.543 727 I N -3.883 116.648 120.570 -0.065 0.000 3.466 727 I HA 0.659 4.827 4.170 -0.003 0.000 0.311 727 I C 0.337 176.443 176.117 -0.018 0.000 1.155 727 I CA -1.006 60.266 61.300 -0.047 0.000 0.959 727 I CB 1.669 39.611 38.000 -0.098 0.000 1.332 727 I HN 0.158 nan 8.210 nan 0.000 0.483 728 S N 1.245 116.951 115.700 0.010 0.000 2.617 728 S HA 0.317 4.785 4.470 -0.003 0.000 0.269 728 S C 0.981 175.608 174.600 0.045 0.000 1.292 728 S CA -0.564 57.657 58.200 0.036 0.000 1.010 728 S CB 1.612 64.841 63.200 0.049 0.000 0.944 728 S HN 0.868 nan 8.310 nan 0.000 0.536 729 R N 1.574 122.116 120.500 0.070 0.000 2.096 729 R HA -0.121 4.217 4.340 -0.003 0.000 0.235 729 R C 2.010 178.365 176.300 0.091 0.000 1.127 729 R CA 1.950 58.105 56.100 0.091 0.000 0.968 729 R CB -0.799 29.571 30.300 0.117 0.000 0.861 729 R HN 0.908 nan 8.270 nan 0.000 0.440 730 K N 0.678 121.128 120.400 0.084 0.000 2.026 730 K HA -0.164 4.154 4.320 -0.003 0.000 0.208 730 K C 1.821 178.493 176.600 0.119 0.000 1.048 730 K CA 1.854 58.196 56.287 0.092 0.000 0.929 730 K CB -0.032 32.514 32.500 0.077 0.000 0.713 730 K HN 0.298 nan 8.250 nan 0.000 0.439 731 E N 0.016 120.290 120.200 0.122 0.000 2.072 731 E HA -0.169 4.179 4.350 -0.003 0.000 0.191 731 E C 2.031 178.773 176.600 0.237 0.000 0.985 731 E CA 0.982 57.496 56.400 0.191 0.000 0.801 731 E CB -0.138 29.656 29.700 0.156 0.000 0.750 731 E HN 0.444 nan 8.360 nan 0.000 0.452 732 A N 1.650 124.521 122.820 0.086 0.000 1.908 732 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 732 A C 2.419 180.094 177.584 0.151 0.000 1.181 732 A CA 1.835 53.890 52.037 0.030 0.000 0.627 732 A CB -0.720 18.270 19.000 -0.016 0.000 0.818 732 A HN 0.300 nan 8.150 nan 0.000 0.445 733 A N -0.203 122.707 122.820 0.150 0.000 1.933 733 A HA -0.184 4.134 4.320 -0.003 0.000 0.218 733 A C 1.890 179.582 177.584 0.180 0.000 1.175 733 A CA 1.661 53.792 52.037 0.158 0.000 0.628 733 A CB -0.535 18.549 19.000 0.140 0.000 0.814 733 A HN 0.670 nan 8.150 nan 0.000 0.444 734 E N -1.264 119.061 120.200 0.207 0.000 2.110 734 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 734 E C 1.632 178.329 176.600 0.162 0.000 0.988 734 E CA 1.141 57.646 56.400 0.175 0.000 0.804 734 E CB -0.281 29.523 29.700 0.174 0.000 0.745 734 E HN 0.673 nan 8.360 nan 0.000 0.458 735 F N 0.890 120.857 119.950 0.028 0.000 2.113 735 F HA -0.186 4.339 4.527 -0.003 0.000 0.297 735 F C 2.219 178.001 175.800 -0.030 0.000 1.103 735 F CA 0.782 58.777 58.000 -0.008 0.000 1.248 735 F CB -0.218 38.781 39.000 -0.003 0.000 0.999 735 F HN 0.012 nan 8.300 nan 0.000 0.475 736 I N 0.173 120.837 120.570 0.157 0.000 2.179 736 I HA -0.292 3.876 4.170 -0.003 0.000 0.242 736 I C 2.413 178.514 176.117 -0.027 0.000 1.088 736 I CA 1.583 62.855 61.300 -0.047 0.000 1.357 736 I CB -1.440 36.561 38.000 0.002 0.000 1.051 736 I HN 0.283 nan 8.210 nan 0.000 0.409 737 E N 0.927 121.207 120.200 0.132 0.000 2.058 737 E HA -0.250 4.098 4.350 -0.003 0.000 0.194 737 E C 2.352 179.031 176.600 0.132 0.000 0.997 737 E CA 1.228 57.748 56.400 0.199 0.000 0.801 737 E CB 0.082 29.873 29.700 0.152 0.000 0.746 737 E HN 0.240 nan 8.360 nan 0.000 0.450 738 R N -0.236 120.285 120.500 0.035 0.000 2.096 738 R HA -0.157 4.181 4.340 -0.003 0.000 0.235 738 R C 2.224 178.508 176.300 -0.028 0.000 1.127 738 R CA 1.354 57.427 56.100 -0.044 0.000 0.968 738 R CB -1.107 29.086 30.300 -0.178 0.000 0.861 738 R HN 0.420 nan 8.270 nan 0.000 0.440 739 Y N 0.577 120.811 120.300 -0.109 0.000 2.145 739 Y HA -0.235 4.313 4.550 -0.003 0.000 0.286 739 Y C 1.925 177.880 175.900 0.092 0.000 1.145 739 Y CA 1.537 59.614 58.100 -0.038 0.000 1.148 739 Y CB -0.429 37.921 38.460 -0.184 0.000 0.981 739 Y HN -0.128 nan 8.280 nan 0.000 0.507 740 F N 0.934 121.074 119.950 0.317 0.000 2.269 740 F HA -0.136 4.389 4.527 -0.003 0.000 0.301 740 F C 2.249 178.075 175.800 0.044 0.000 1.082 740 F CA 1.509 59.641 58.000 0.219 0.000 1.360 740 F CB -0.832 38.292 39.000 0.207 0.000 1.041 740 F HN 0.200 nan 8.300 nan 0.000 0.512 741 E N -0.643 119.649 120.200 0.153 0.000 2.150 741 E HA -0.126 4.222 4.350 -0.003 0.000 0.193 741 E C 2.201 178.729 176.600 -0.119 0.000 0.985 741 E CA 1.401 57.813 56.400 0.020 0.000 0.814 741 E CB -0.198 29.495 29.700 -0.012 0.000 0.752 741 E HN 0.237 nan 8.360 nan 0.000 0.466 742 S N -0.008 115.529 115.700 -0.272 0.000 2.446 742 S HA 0.044 4.512 4.470 -0.003 0.000 0.225 742 S C 0.319 174.392 174.600 -0.878 0.000 1.016 742 S CA 0.481 58.311 58.200 -0.617 0.000 0.943 742 S CB 0.195 62.883 63.200 -0.853 0.000 0.786 742 S HN 0.107 nan 8.310 nan 0.000 0.508 743 F N 1.638 121.452 119.950 -0.226 0.000 2.523 743 F HA 0.362 4.888 4.527 -0.003 0.000 0.322 743 F C -1.894 173.947 175.800 0.068 0.000 1.361 743 F CA -2.420 55.494 58.000 -0.143 0.000 1.151 743 F CB 1.049 39.838 39.000 -0.351 0.000 1.391 743 F HN -0.025 nan 8.300 nan 0.000 0.566 744 P HA -0.155 nan 4.420 nan 0.000 0.218 744 P C 1.768 179.152 177.300 0.140 0.000 1.148 744 P CA 1.590 64.767 63.100 0.130 0.000 0.822 744 P CB 0.318 32.047 31.700 0.049 0.000 0.784 745 G N 0.291 109.182 108.800 0.152 0.000 2.422 745 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.218 745 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.218 745 G C 1.740 176.761 174.900 0.203 0.000 1.146 745 G CA 0.646 45.831 45.100 0.142 0.000 0.769 745 G HN 0.185 nan 8.290 nan 0.000 0.547 746 V N 0.728 120.819 119.914 0.295 0.000 2.358 746 V HA -0.135 3.983 4.120 -0.003 0.000 0.246 746 V C 2.665 178.980 176.094 0.369 0.000 1.047 746 V CA 2.181 64.714 62.300 0.389 0.000 1.035 746 V CB -0.351 31.789 31.823 0.528 0.000 0.658 746 V HN 0.430 nan 8.190 nan 0.000 0.452 747 K N 0.359 120.912 120.400 0.255 0.000 2.063 747 K HA -0.246 4.072 4.320 -0.003 0.000 0.208 747 K C 2.410 178.921 176.600 -0.148 0.000 1.048 747 K CA 1.853 57.980 56.287 -0.266 0.000 0.928 747 K CB -0.193 32.068 32.500 -0.399 0.000 0.713 747 K HN 0.327 nan 8.250 nan 0.000 0.442 748 R N -0.318 120.176 120.500 -0.010 0.000 2.081 748 R HA -0.218 4.120 4.340 -0.003 0.000 0.235 748 R C 2.376 178.690 176.300 0.023 0.000 1.131 748 R CA 1.802 57.900 56.100 -0.004 0.000 0.960 748 R CB -0.530 29.791 30.300 0.033 0.000 0.856 748 R HN 0.362 nan 8.270 nan 0.000 0.436 749 Y N 0.911 121.208 120.300 -0.004 0.000 2.128 749 Y HA -0.237 4.311 4.550 -0.003 0.000 0.284 749 Y C 2.081 177.978 175.900 -0.005 0.000 1.154 749 Y CA 1.831 59.933 58.100 0.004 0.000 1.149 749 Y CB -0.198 38.282 38.460 0.034 0.000 0.976 749 Y HN 0.017 nan 8.280 nan 0.000 0.505 750 M N 0.604 120.071 119.600 -0.222 0.000 2.108 750 M HA -0.211 4.267 4.480 -0.003 0.000 0.261 750 M C 1.955 178.090 176.300 -0.275 0.000 1.066 750 M CA 1.889 57.006 55.300 -0.304 0.000 1.107 750 M CB -1.223 31.337 32.600 -0.066 0.000 1.356 750 M HN 0.446 nan 8.290 nan 0.000 0.406 751 E N -0.026 120.051 120.200 -0.205 0.000 2.046 751 E HA -0.148 4.200 4.350 -0.003 0.000 0.190 751 E C 1.867 178.374 176.600 -0.156 0.000 0.982 751 E CA 0.899 57.206 56.400 -0.156 0.000 0.800 751 E CB -0.197 29.427 29.700 -0.127 0.000 0.756 751 E HN 0.477 nan 8.360 nan 0.000 0.449 752 N N 1.003 119.607 118.700 -0.160 0.000 2.166 752 N HA -0.143 4.595 4.740 -0.003 0.000 0.186 752 N C 1.818 177.220 175.510 -0.180 0.000 1.019 752 N CA 0.721 53.690 53.050 -0.134 0.000 0.856 752 N CB -0.181 38.261 38.487 -0.076 0.000 0.993 752 N HN 0.112 nan 8.380 nan 0.000 0.426 753 I N 0.497 120.874 120.570 -0.321 0.000 2.439 753 I HA -0.123 4.045 4.170 -0.003 0.000 0.251 753 I C 1.806 177.793 176.117 -0.216 0.000 1.139 753 I CA 0.696 61.807 61.300 -0.315 0.000 1.438 753 I CB -0.098 37.549 38.000 -0.589 0.000 1.085 753 I HN -0.158 nan 8.210 nan 0.000 0.427 754 V N 0.538 120.331 119.914 -0.201 0.000 2.358 754 V HA -0.302 3.816 4.120 -0.003 0.000 0.246 754 V C 2.448 178.479 176.094 -0.106 0.000 1.047 754 V CA 2.136 64.357 62.300 -0.132 0.000 1.035 754 V CB -0.865 30.894 31.823 -0.106 0.000 0.658 754 V HN 0.597 nan 8.190 nan 0.000 0.452 755 Q N 0.183 119.919 119.800 -0.106 0.000 2.119 755 Q HA -0.276 4.062 4.340 -0.003 0.000 0.201 755 Q C 2.261 178.205 176.000 -0.093 0.000 0.972 755 Q CA 2.178 57.931 55.803 -0.084 0.000 0.847 755 Q CB -0.149 28.545 28.738 -0.074 0.000 0.903 755 Q HN 0.763 nan 8.270 nan 0.000 0.433 756 E N -0.402 119.729 120.200 -0.115 0.000 2.106 756 E HA -0.164 4.184 4.350 -0.003 0.000 0.192 756 E C 1.815 178.312 176.600 -0.173 0.000 0.984 756 E CA 0.919 57.237 56.400 -0.137 0.000 0.806 756 E CB -0.142 29.475 29.700 -0.139 0.000 0.750 756 E HN 0.494 nan 8.360 nan 0.000 0.458 757 A N 1.462 124.191 122.820 -0.151 0.000 1.933 757 A HA -0.218 4.100 4.320 -0.003 0.000 0.218 757 A C 2.093 179.619 177.584 -0.096 0.000 1.175 757 A CA 1.729 53.684 52.037 -0.138 0.000 0.628 757 A CB -0.446 18.495 19.000 -0.098 0.000 0.814 757 A HN 0.206 nan 8.150 nan 0.000 0.444 758 K N -0.812 119.541 120.400 -0.077 0.000 2.062 758 K HA -0.166 4.152 4.320 -0.003 0.000 0.205 758 K C 2.321 178.893 176.600 -0.046 0.000 1.051 758 K CA 1.358 57.617 56.287 -0.046 0.000 0.941 758 K CB -0.196 32.281 32.500 -0.038 0.000 0.719 758 K HN 0.509 nan 8.250 nan 0.000 0.440 759 Q N 1.144 120.903 119.800 -0.069 0.000 2.016 759 Q HA -0.159 4.179 4.340 -0.003 0.000 0.200 759 Q C 1.495 177.452 176.000 -0.070 0.000 0.978 759 Q CA 1.753 57.519 55.803 -0.062 0.000 0.833 759 Q CB 0.127 28.823 28.738 -0.070 0.000 0.895 759 Q HN 0.295 nan 8.270 nan 0.000 0.427 760 K N -1.592 118.717 120.400 -0.152 0.000 2.262 760 K HA 0.077 4.395 4.320 -0.003 0.000 0.200 760 K C 1.118 177.681 176.600 -0.063 0.000 1.049 760 K CA 0.629 56.792 56.287 -0.207 0.000 0.979 760 K CB 0.407 32.549 32.500 -0.595 0.000 0.773 760 K HN 0.465 nan 8.250 nan 0.000 0.474 761 G N 0.947 109.722 108.800 -0.043 0.000 2.176 761 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.232 761 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.232 761 G C -0.189 174.869 174.900 0.263 0.000 0.986 761 G CA 0.526 45.721 45.100 0.159 0.000 0.643 761 G HN 0.380 nan 8.290 nan 0.000 0.522 762 Y N -2.006 118.290 120.300 -0.007 0.000 2.689 762 Y HA 0.741 5.290 4.550 -0.003 0.000 0.333 762 Y C -0.330 175.496 175.900 -0.122 0.000 1.208 762 Y CA -1.287 56.726 58.100 -0.146 0.000 1.055 762 Y CB 0.867 39.039 38.460 -0.480 0.000 1.304 762 Y HN 0.976 nan 8.280 nan 0.000 0.455 763 V N -0.844 119.071 119.914 0.001 0.000 3.046 763 V HA 1.003 5.121 4.120 -0.003 0.000 0.316 763 V C -0.385 175.766 176.094 0.095 0.000 1.104 763 V CA -0.218 62.066 62.300 -0.025 0.000 1.006 763 V CB 1.302 33.109 31.823 -0.026 0.000 1.058 763 V HN 1.379 nan 8.190 nan 0.000 0.440 764 T N -0.830 113.774 114.554 0.083 0.000 2.907 764 T HA 0.821 5.169 4.350 -0.003 0.000 0.290 764 T C -0.023 174.710 174.700 0.054 0.000 1.066 764 T CA 0.003 62.161 62.100 0.096 0.000 1.012 764 T CB 1.732 70.700 68.868 0.165 0.000 1.184 764 T HN 1.483 nan 8.240 nan 0.000 0.522 765 T N -0.516 114.052 114.554 0.023 0.000 2.937 765 T HA 0.506 4.854 4.350 -0.003 0.000 0.283 765 T C 1.205 175.865 174.700 -0.067 0.000 1.012 765 T CA -0.939 61.152 62.100 -0.015 0.000 0.997 765 T CB 0.622 69.470 68.868 -0.034 0.000 1.136 765 T HN 0.287 nan 8.240 nan 0.000 0.551 766 L N 0.012 121.179 121.223 -0.093 0.000 2.081 766 L HA 0.055 4.393 4.340 -0.003 0.000 0.212 766 L C 2.060 178.741 176.870 -0.315 0.000 1.080 766 L CA 1.655 56.404 54.840 -0.152 0.000 0.754 766 L CB -0.938 41.039 42.059 -0.136 0.000 0.893 766 L HN 0.638 nan 8.230 nan 0.000 0.433 767 L N -0.893 120.168 121.223 -0.270 0.000 2.685 767 L HA 0.130 4.468 4.340 -0.003 0.000 0.233 767 L C 0.171 176.873 176.870 -0.280 0.000 1.173 767 L CA -0.139 54.507 54.840 -0.324 0.000 0.961 767 L CB -0.426 41.553 42.059 -0.134 0.000 1.217 767 L HN 0.435 nan 8.230 nan 0.000 0.478 768 H N -1.447 117.621 119.070 -0.004 0.000 3.049 768 H HA -0.153 4.401 4.556 -0.003 0.000 0.250 768 H C 0.906 176.212 175.328 -0.036 0.000 1.219 768 H CA 0.403 56.446 56.048 -0.008 0.000 1.117 768 H CB -1.204 28.554 29.762 -0.006 0.000 1.251 768 H HN 0.431 nan 8.280 nan 0.000 0.338 769 R N 1.639 122.152 120.500 0.021 0.000 2.641 769 R HA 0.357 4.695 4.340 -0.003 0.000 0.269 769 R C 0.771 177.038 176.300 -0.055 0.000 1.074 769 R CA -0.051 56.027 56.100 -0.037 0.000 1.133 769 R CB 0.770 31.038 30.300 -0.054 0.000 1.029 769 R HN 0.476 nan 8.270 nan 0.000 0.488 770 R N 1.744 122.162 120.500 -0.136 0.000 2.808 770 R HA 0.514 4.852 4.340 -0.003 0.000 0.272 770 R C -1.323 174.838 176.300 -0.232 0.000 0.995 770 R CA -1.107 54.884 56.100 -0.182 0.000 0.917 770 R CB 1.645 31.721 30.300 -0.374 0.000 1.217 770 R HN 0.544 nan 8.270 nan 0.000 0.471 771 R N 2.090 122.464 120.500 -0.210 0.000 2.515 771 R HA 0.267 4.605 4.340 -0.003 0.000 0.291 771 R C -1.566 174.646 176.300 -0.148 0.000 1.046 771 R CA -0.655 55.352 56.100 -0.155 0.000 0.914 771 R CB 1.230 31.489 30.300 -0.069 0.000 1.191 771 R HN 0.664 nan 8.270 nan 0.000 0.435 772 Y N 4.107 124.432 120.300 0.042 0.000 2.359 772 Y HA 0.257 4.805 4.550 -0.003 0.000 0.330 772 Y C 0.399 176.316 175.900 0.027 0.000 1.143 772 Y CA -0.130 58.014 58.100 0.073 0.000 1.318 772 Y CB 1.065 39.547 38.460 0.036 0.000 1.234 772 Y HN 0.402 nan 8.280 nan 0.000 0.522 773 L N 6.389 127.718 121.223 0.175 0.000 2.556 773 L HA 0.257 4.595 4.340 -0.003 0.000 0.243 773 L C -1.712 175.196 176.870 0.063 0.000 1.331 773 L CA -1.357 53.522 54.840 0.065 0.000 0.927 773 L CB 1.197 43.258 42.059 0.003 0.000 1.219 773 L HN 0.509 nan 8.230 nan 0.000 0.490 774 P HA -0.148 nan 4.420 nan 0.000 0.220 774 P C 0.453 177.768 177.300 0.025 0.000 1.148 774 P CA 1.069 64.198 63.100 0.048 0.000 0.803 774 P CB 0.448 32.171 31.700 0.037 0.000 0.782 775 D N -0.450 119.958 120.400 0.013 0.000 2.371 775 D HA -0.050 4.588 4.640 -0.003 0.000 0.221 775 D C 1.711 178.011 176.300 0.000 0.000 0.986 775 D CA 0.225 54.230 54.000 0.008 0.000 0.899 775 D CB -0.695 40.108 40.800 0.005 0.000 0.902 775 D HN 0.160 nan 8.370 nan 0.000 0.530 776 I N 0.803 121.369 120.570 -0.005 0.000 2.700 776 I HA -0.191 3.977 4.170 -0.003 0.000 0.261 776 I C 1.800 177.914 176.117 -0.005 0.000 1.219 776 I CA 1.225 62.517 61.300 -0.014 0.000 1.463 776 I CB -0.101 37.888 38.000 -0.019 0.000 1.092 776 I HN -0.023 nan 8.210 nan 0.000 0.452 777 T N -3.348 111.210 114.554 0.006 0.000 3.069 777 T HA 0.191 4.539 4.350 -0.003 0.000 0.252 777 T C 0.963 175.673 174.700 0.018 0.000 1.053 777 T CA 0.140 62.246 62.100 0.011 0.000 0.964 777 T CB -0.471 68.405 68.868 0.013 0.000 1.005 777 T HN 0.216 nan 8.240 nan 0.000 0.532 778 S N 0.974 116.686 115.700 0.019 0.000 2.560 778 S HA 0.218 4.686 4.470 -0.003 0.000 0.284 778 S C 0.940 175.563 174.600 0.037 0.000 1.327 778 S CA -0.531 57.686 58.200 0.028 0.000 1.055 778 S CB 0.540 63.758 63.200 0.030 0.000 0.868 778 S HN 0.362 nan 8.310 nan 0.000 0.506 779 R N 2.432 122.958 120.500 0.043 0.000 2.356 779 R HA 0.272 4.610 4.340 -0.003 0.000 0.234 779 R C 0.190 176.535 176.300 0.076 0.000 0.929 779 R CA -0.005 56.129 56.100 0.056 0.000 1.084 779 R CB -0.225 30.102 30.300 0.044 0.000 1.105 779 R HN 0.519 nan 8.270 nan 0.000 0.515 780 N N 0.373 119.118 118.700 0.074 0.000 2.437 780 N HA -0.031 4.707 4.740 -0.003 0.000 0.259 780 N C 0.327 175.909 175.510 0.120 0.000 0.983 780 N CA -0.143 52.964 53.050 0.095 0.000 0.937 780 N CB 0.521 39.049 38.487 0.069 0.000 1.122 780 N HN -0.043 nan 8.380 nan 0.000 0.499 781 F N 5.445 125.408 119.950 0.023 0.000 2.043 781 F HA -0.269 4.256 4.527 -0.003 0.000 0.297 781 F C 1.707 177.530 175.800 0.038 0.000 1.118 781 F CA 1.817 59.833 58.000 0.027 0.000 1.202 781 F CB -0.113 38.895 39.000 0.014 0.000 0.965 781 F HN 0.538 nan 8.300 nan 0.000 0.482 782 N N 0.387 119.108 118.700 0.034 0.000 2.069 782 N HA -0.167 4.571 4.740 -0.003 0.000 0.191 782 N C 2.068 177.547 175.510 -0.051 0.000 1.031 782 N CA 1.846 54.856 53.050 -0.067 0.000 0.852 782 N CB -0.893 37.611 38.487 0.029 0.000 1.018 782 N HN 0.279 nan 8.380 nan 0.000 0.423 783 V N 1.438 121.362 119.914 0.017 0.000 2.343 783 V HA -0.169 3.949 4.120 -0.003 0.000 0.247 783 V C 2.572 178.693 176.094 0.045 0.000 1.051 783 V CA 1.458 63.803 62.300 0.075 0.000 1.036 783 V CB -0.442 31.423 31.823 0.069 0.000 0.654 783 V HN 0.294 nan 8.190 nan 0.000 0.451 784 R N -0.031 120.451 120.500 -0.029 0.000 2.075 784 R HA -0.135 4.203 4.340 -0.003 0.000 0.232 784 R C 2.481 178.721 176.300 -0.101 0.000 1.126 784 R CA 1.778 57.846 56.100 -0.055 0.000 0.963 784 R CB -0.281 29.987 30.300 -0.053 0.000 0.858 784 R HN 0.483 nan 8.270 nan 0.000 0.435 785 S N 0.492 116.046 115.700 -0.243 0.000 2.382 785 S HA -0.139 4.329 4.470 -0.003 0.000 0.228 785 S C 1.401 176.007 174.600 0.010 0.000 1.027 785 S CA 1.073 59.124 58.200 -0.250 0.000 0.991 785 S CB -0.383 62.480 63.200 -0.562 0.000 0.823 785 S HN 0.336 nan 8.310 nan 0.000 0.469 786 F N 2.702 122.578 119.950 -0.124 0.000 2.102 786 F HA -0.012 4.513 4.527 -0.003 0.000 0.298 786 F C 2.392 178.173 175.800 -0.032 0.000 1.105 786 F CA 0.688 58.657 58.000 -0.051 0.000 1.239 786 F CB -1.210 37.770 39.000 -0.032 0.000 0.991 786 F HN 0.181 nan 8.300 nan 0.000 0.474 787 A N 0.091 122.899 122.820 -0.020 0.000 1.933 787 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 787 A C 2.142 179.682 177.584 -0.073 0.000 1.175 787 A CA 1.718 53.682 52.037 -0.122 0.000 0.628 787 A CB -0.801 18.156 19.000 -0.072 0.000 0.814 787 A HN 0.548 nan 8.150 nan 0.000 0.444 788 E N -0.420 119.759 120.200 -0.035 0.000 2.072 788 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 788 E C 2.271 178.869 176.600 -0.004 0.000 0.985 788 E CA 1.006 57.388 56.400 -0.031 0.000 0.801 788 E CB -0.203 29.477 29.700 -0.033 0.000 0.750 788 E HN 0.540 nan 8.360 nan 0.000 0.452 789 R N 0.212 120.739 120.500 0.046 0.000 2.115 789 R HA -0.024 4.314 4.340 -0.003 0.000 0.230 789 R C 2.334 178.672 176.300 0.063 0.000 1.111 789 R CA 1.070 57.226 56.100 0.094 0.000 0.976 789 R CB -0.167 30.241 30.300 0.182 0.000 0.870 789 R HN 0.223 nan 8.270 nan 0.000 0.445 790 M N -0.096 119.494 119.600 -0.016 0.000 2.175 790 M HA -0.078 4.400 4.480 -0.003 0.000 0.264 790 M C 2.483 178.767 176.300 -0.026 0.000 1.063 790 M CA 1.527 56.790 55.300 -0.062 0.000 1.119 790 M CB -0.229 32.254 32.600 -0.196 0.000 1.377 790 M HN 0.201 nan 8.290 nan 0.000 0.415 791 A N 0.280 123.077 122.820 -0.038 0.000 1.933 791 A HA -0.143 4.175 4.320 -0.003 0.000 0.218 791 A C 2.101 179.671 177.584 -0.023 0.000 1.175 791 A CA 1.513 53.524 52.037 -0.043 0.000 0.628 791 A CB -0.526 18.430 19.000 -0.074 0.000 0.814 791 A HN 0.455 nan 8.150 nan 0.000 0.444 792 M N -0.815 118.783 119.600 -0.004 0.000 2.156 792 M HA -0.084 4.394 4.480 -0.003 0.000 0.264 792 M C 2.215 178.628 176.300 0.188 0.000 1.067 792 M CA 1.512 56.842 55.300 0.050 0.000 1.131 792 M CB -0.363 32.278 32.600 0.067 0.000 1.368 792 M HN 0.626 nan 8.290 nan 0.000 0.416 793 N N -0.298 118.486 118.700 0.139 0.000 2.207 793 N HA -0.106 4.632 4.740 -0.003 0.000 0.182 793 N C 1.359 176.935 175.510 0.109 0.000 1.020 793 N CA 1.531 54.670 53.050 0.148 0.000 0.858 793 N CB 0.099 38.688 38.487 0.171 0.000 0.991 793 N HN 0.201 nan 8.380 nan 0.000 0.427 794 T N 1.700 116.297 114.554 0.072 0.000 2.665 794 T HA -0.067 4.281 4.350 -0.003 0.000 0.268 794 T C -1.004 173.726 174.700 0.049 0.000 1.035 794 T CA 1.353 63.480 62.100 0.044 0.000 1.151 794 T CB -1.064 67.811 68.868 0.013 0.000 0.862 794 T HN 0.397 nan 8.240 nan 0.000 0.438 795 P HA 0.076 nan 4.420 nan 0.000 0.220 795 P C 1.228 178.547 177.300 0.032 0.000 1.148 795 P CA 0.786 63.932 63.100 0.076 0.000 0.803 795 P CB -0.116 31.682 31.700 0.164 0.000 0.782 796 I N -1.025 119.570 120.570 0.041 0.000 2.260 796 I HA -0.178 3.990 4.170 -0.003 0.000 0.237 796 I C 2.666 178.770 176.117 -0.022 0.000 1.075 796 I CA 1.156 62.446 61.300 -0.016 0.000 1.376 796 I CB -0.732 37.264 38.000 -0.006 0.000 1.107 796 I HN -0.085 nan 8.210 nan 0.000 0.420 797 Q N 1.216 121.025 119.800 0.015 0.000 2.084 797 Q HA -0.170 4.168 4.340 -0.003 0.000 0.202 797 Q C 2.152 178.152 176.000 -0.001 0.000 0.978 797 Q CA 2.025 57.836 55.803 0.012 0.000 0.844 797 Q CB -0.260 28.503 28.738 0.041 0.000 0.898 797 Q HN 0.561 nan 8.270 nan 0.000 0.426 798 G N -0.382 108.420 108.800 0.003 0.000 2.402 798 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.216 798 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.216 798 G C 1.467 176.352 174.900 -0.026 0.000 1.162 798 G CA 0.846 45.945 45.100 -0.003 0.000 0.777 798 G HN 0.360 nan 8.290 nan 0.000 0.539 799 S N 0.979 116.653 115.700 -0.045 0.000 2.402 799 S HA 0.063 4.531 4.470 -0.003 0.000 0.229 799 S C 2.711 177.244 174.600 -0.110 0.000 1.021 799 S CA 0.991 59.143 58.200 -0.080 0.000 0.974 799 S CB -0.224 62.923 63.200 -0.088 0.000 0.800 799 S HN 0.563 nan 8.310 nan 0.000 0.484 800 A N 1.421 124.176 122.820 -0.109 0.000 1.969 800 A HA 0.199 4.517 4.320 -0.003 0.000 0.218 800 A C 2.291 179.820 177.584 -0.091 0.000 1.169 800 A CA 1.482 53.430 52.037 -0.148 0.000 0.635 800 A CB -0.829 18.096 19.000 -0.125 0.000 0.810 800 A HN 0.496 nan 8.150 nan 0.000 0.445 801 A N 0.132 122.933 122.820 -0.032 0.000 1.898 801 A HA -0.125 4.193 4.320 -0.003 0.000 0.216 801 A C 1.757 179.339 177.584 -0.003 0.000 1.181 801 A CA 1.713 53.760 52.037 0.016 0.000 0.620 801 A CB -0.504 18.524 19.000 0.047 0.000 0.819 801 A HN 0.425 nan 8.150 nan 0.000 0.442 802 D N 0.305 120.687 120.400 -0.030 0.000 2.104 802 D HA -0.148 4.490 4.640 -0.003 0.000 0.194 802 D C 1.856 178.126 176.300 -0.051 0.000 0.994 802 D CA 1.327 55.304 54.000 -0.039 0.000 0.830 802 D CB -0.391 40.370 40.800 -0.066 0.000 0.959 802 D HN 0.529 nan 8.370 nan 0.000 0.452 803 I N 0.659 121.174 120.570 -0.091 0.000 2.142 803 I HA -0.222 3.946 4.170 -0.003 0.000 0.240 803 I C 2.568 178.673 176.117 -0.021 0.000 1.078 803 I CA 0.767 62.003 61.300 -0.107 0.000 1.343 803 I CB -0.139 37.714 38.000 -0.245 0.000 1.046 803 I HN -0.037 nan 8.210 nan 0.000 0.405 804 I N 0.685 121.262 120.570 0.012 0.000 2.493 804 I HA -0.265 3.903 4.170 -0.003 0.000 0.254 804 I C 2.426 178.586 176.117 0.071 0.000 1.160 804 I CA 1.423 62.812 61.300 0.147 0.000 1.445 804 I CB -0.098 38.029 38.000 0.211 0.000 1.086 804 I HN 0.153 nan 8.210 nan 0.000 0.433 805 K N 0.572 120.988 120.400 0.027 0.000 2.057 805 K HA -0.246 4.072 4.320 -0.003 0.000 0.206 805 K C 2.116 178.717 176.600 0.002 0.000 1.050 805 K CA 1.536 57.826 56.287 0.005 0.000 0.935 805 K CB -0.135 32.368 32.500 0.004 0.000 0.715 805 K HN 0.081 nan 8.250 nan 0.000 0.439 806 K N 1.394 121.796 120.400 0.003 0.000 2.097 806 K HA -0.074 4.244 4.320 -0.003 0.000 0.206 806 K C 1.815 178.420 176.600 0.009 0.000 1.049 806 K CA 1.446 57.731 56.287 -0.002 0.000 0.933 806 K CB -0.259 32.233 32.500 -0.013 0.000 0.717 806 K HN 0.107 nan 8.250 nan 0.000 0.442 807 A N 0.658 123.500 122.820 0.037 0.000 1.933 807 A HA -0.119 4.199 4.320 -0.003 0.000 0.218 807 A C 2.193 179.784 177.584 0.011 0.000 1.175 807 A CA 1.839 53.904 52.037 0.047 0.000 0.628 807 A CB -0.516 18.558 19.000 0.124 0.000 0.814 807 A HN 0.418 nan 8.150 nan 0.000 0.444 808 M N -0.708 118.895 119.600 0.005 0.000 2.117 808 M HA -0.102 4.376 4.480 -0.003 0.000 0.262 808 M C 2.076 178.362 176.300 -0.023 0.000 1.065 808 M CA 1.587 56.876 55.300 -0.018 0.000 1.114 808 M CB -0.525 32.054 32.600 -0.035 0.000 1.361 808 M HN 0.394 nan 8.290 nan 0.000 0.408 809 I N 0.147 120.705 120.570 -0.020 0.000 2.179 809 I HA -0.302 3.866 4.170 -0.003 0.000 0.242 809 I C 1.872 177.975 176.117 -0.022 0.000 1.088 809 I CA 1.175 62.462 61.300 -0.021 0.000 1.357 809 I CB -0.609 37.380 38.000 -0.018 0.000 1.051 809 I HN 0.254 nan 8.210 nan 0.000 0.409 810 D N 0.702 121.090 120.400 -0.019 0.000 2.117 810 D HA -0.170 4.468 4.640 -0.003 0.000 0.197 810 D C 2.004 178.284 176.300 -0.033 0.000 0.987 810 D CA 1.077 55.063 54.000 -0.023 0.000 0.829 810 D CB -0.353 40.436 40.800 -0.018 0.000 0.961 810 D HN 0.162 nan 8.370 nan 0.000 0.460 811 L N 1.302 122.504 121.223 -0.036 0.000 1.989 811 L HA -0.166 4.172 4.340 -0.003 0.000 0.211 811 L C 1.585 178.424 176.870 -0.051 0.000 1.071 811 L CA 1.779 56.588 54.840 -0.052 0.000 0.749 811 L CB -0.882 41.144 42.059 -0.054 0.000 0.890 811 L HN -0.132 nan 8.230 nan 0.000 0.431 812 N N -0.118 118.560 118.700 -0.037 0.000 2.149 812 N HA -0.140 4.598 4.740 -0.003 0.000 0.188 812 N C 1.787 177.277 175.510 -0.033 0.000 1.019 812 N CA 1.505 54.537 53.050 -0.030 0.000 0.857 812 N CB -0.432 38.043 38.487 -0.021 0.000 0.997 812 N HN 0.569 nan 8.380 nan 0.000 0.426 813 A N 0.713 123.513 122.820 -0.034 0.000 1.898 813 A HA -0.077 4.241 4.320 -0.003 0.000 0.216 813 A C 2.140 179.700 177.584 -0.041 0.000 1.181 813 A CA 1.051 53.068 52.037 -0.033 0.000 0.620 813 A CB -0.173 18.809 19.000 -0.030 0.000 0.819 813 A HN 0.085 nan 8.150 nan 0.000 0.442 814 R N -0.242 120.229 120.500 -0.049 0.000 2.075 814 R HA 0.024 4.362 4.340 -0.003 0.000 0.232 814 R C 2.069 178.327 176.300 -0.070 0.000 1.126 814 R CA 1.079 57.143 56.100 -0.060 0.000 0.963 814 R CB -1.125 29.133 30.300 -0.071 0.000 0.858 814 R HN 0.587 nan 8.270 nan 0.000 0.435 815 L N 0.750 121.929 121.223 -0.073 0.000 2.079 815 L HA -0.171 4.167 4.340 -0.003 0.000 0.210 815 L C 2.668 179.503 176.870 -0.058 0.000 1.081 815 L CA 1.449 56.242 54.840 -0.079 0.000 0.752 815 L CB -0.401 41.616 42.059 -0.070 0.000 0.896 815 L HN 0.182 nan 8.230 nan 0.000 0.433 816 K N 0.409 120.783 120.400 -0.042 0.000 2.062 816 K HA -0.165 4.153 4.320 -0.003 0.000 0.205 816 K C 1.920 178.498 176.600 -0.037 0.000 1.051 816 K CA 1.242 57.510 56.287 -0.032 0.000 0.941 816 K CB 0.077 32.562 32.500 -0.026 0.000 0.719 816 K HN 0.325 nan 8.250 nan 0.000 0.440 817 E N 0.320 120.496 120.200 -0.041 0.000 2.110 817 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 817 E C 1.450 178.022 176.600 -0.046 0.000 0.988 817 E CA 0.890 57.266 56.400 -0.040 0.000 0.804 817 E CB 0.105 29.780 29.700 -0.041 0.000 0.745 817 E HN 0.289 nan 8.360 nan 0.000 0.458 818 E N 0.274 120.439 120.200 -0.058 0.000 2.489 818 E HA -0.004 4.344 4.350 -0.003 0.000 0.193 818 E C -0.004 176.557 176.600 -0.065 0.000 1.057 818 E CA 0.046 56.406 56.400 -0.067 0.000 0.866 818 E CB 0.316 29.964 29.700 -0.088 0.000 0.916 818 E HN 0.109 nan 8.360 nan 0.000 0.500 819 R N -0.173 120.295 120.500 -0.054 0.000 3.627 819 R HA -0.196 4.142 4.340 -0.003 0.000 0.281 819 R C -0.031 176.234 176.300 -0.059 0.000 1.140 819 R CA 0.386 56.459 56.100 -0.045 0.000 0.761 819 R CB -3.205 27.073 30.300 -0.037 0.000 1.181 819 R HN 0.234 nan 8.270 nan 0.000 0.472 820 L N 0.525 121.698 121.223 -0.082 0.000 2.417 820 L HA 0.096 4.434 4.340 -0.003 0.000 0.268 820 L C 2.020 178.832 176.870 -0.098 0.000 1.158 820 L CA 0.008 54.775 54.840 -0.122 0.000 0.819 820 L CB 0.512 42.470 42.059 -0.167 0.000 1.112 820 L HN 0.134 nan 8.230 nan 0.000 0.458 821 Q N 1.594 121.308 119.800 -0.143 0.000 2.424 821 Q HA 0.131 4.469 4.340 -0.003 0.000 0.204 821 Q C 0.572 176.481 176.000 -0.152 0.000 0.933 821 Q CA -0.055 55.706 55.803 -0.071 0.000 0.929 821 Q CB 0.340 29.040 28.738 -0.063 0.000 1.037 821 Q HN 0.780 nan 8.270 nan 0.000 0.511 822 A N 2.248 124.883 122.820 -0.309 0.000 2.520 822 A HA 0.076 4.394 4.320 -0.003 0.000 0.235 822 A C -0.164 177.336 177.584 -0.141 0.000 1.065 822 A CA 0.281 52.103 52.037 -0.359 0.000 0.764 822 A CB -0.116 18.669 19.000 -0.358 0.000 1.002 822 A HN 0.438 nan 8.150 nan 0.000 0.502 823 H N -0.099 118.969 119.070 -0.003 0.000 3.046 823 H HA 0.502 5.056 4.556 -0.003 0.000 0.361 823 H C -1.471 173.870 175.328 0.022 0.000 1.235 823 H CA -1.189 54.872 56.048 0.022 0.000 1.146 823 H CB 0.602 30.410 29.762 0.077 0.000 1.859 823 H HN 0.495 nan 8.280 nan 0.000 0.548 824 L N 2.191 123.538 121.223 0.208 0.000 2.456 824 L HA 0.018 4.356 4.340 -0.003 0.000 0.272 824 L C 0.930 177.903 176.870 0.171 0.000 1.189 824 L CA -0.099 54.817 54.840 0.125 0.000 0.846 824 L CB 0.607 42.694 42.059 0.047 0.000 1.111 824 L HN 0.588 nan 8.230 nan 0.000 0.475 825 L N 3.501 124.792 121.223 0.113 0.000 2.586 825 L HA 0.347 4.685 4.340 -0.003 0.000 0.204 825 L C -0.017 176.908 176.870 0.091 0.000 1.053 825 L CA 0.229 55.125 54.840 0.094 0.000 0.856 825 L CB 0.416 42.494 42.059 0.031 0.000 1.192 825 L HN 0.426 nan 8.230 nan 0.000 0.484 826 L N -0.782 120.454 121.223 0.022 0.000 2.479 826 L HA 0.472 4.810 4.340 -0.003 0.000 0.255 826 L C -1.158 175.701 176.870 -0.019 0.000 1.026 826 L CA -0.546 54.341 54.840 0.079 0.000 0.842 826 L CB 2.348 44.400 42.059 -0.013 0.000 1.444 826 L HN -0.098 nan 8.230 nan 0.000 0.409 827 Q N 1.259 121.032 119.800 -0.046 0.000 2.304 827 Q HA 0.492 4.830 4.340 -0.003 0.000 0.270 827 Q C -1.823 174.141 176.000 -0.060 0.000 1.035 827 Q CA -0.414 55.331 55.803 -0.097 0.000 0.781 827 Q CB 2.738 31.337 28.738 -0.232 0.000 1.261 827 Q HN 0.518 nan 8.270 nan 0.000 0.444 828 V N 6.292 126.178 119.914 -0.047 0.000 2.454 828 V HA 0.222 4.340 4.120 -0.003 0.000 0.255 828 V C 0.239 176.260 176.094 -0.121 0.000 1.009 828 V CA -0.304 61.907 62.300 -0.148 0.000 1.149 828 V CB -0.261 31.602 31.823 0.066 0.000 1.418 828 V HN 0.928 nan 8.190 nan 0.000 0.567 829 H N 1.679 120.821 119.070 0.120 0.000 5.008 829 H HA -0.215 4.338 4.556 -0.003 0.000 0.066 829 H C 1.266 176.665 175.328 0.118 0.000 0.566 829 H CA 2.254 58.365 56.048 0.106 0.000 1.018 829 H CB -0.899 28.927 29.762 0.107 0.000 0.468 829 H HN 0.824 nan 8.280 nan 0.000 0.767 830 D N 1.681 122.235 120.400 0.257 0.000 2.563 830 D HA 0.190 4.828 4.640 -0.003 0.000 0.237 830 D C 0.344 176.793 176.300 0.248 0.000 1.282 830 D CA 0.527 54.696 54.000 0.281 0.000 0.816 830 D CB 0.466 41.409 40.800 0.238 0.000 1.066 830 D HN 0.753 nan 8.370 nan 0.000 0.501 831 E N -0.064 120.230 120.200 0.157 0.000 2.390 831 E HA 0.595 4.943 4.350 -0.003 0.000 0.277 831 E C -1.342 175.293 176.600 0.060 0.000 0.939 831 E CA -1.083 55.371 56.400 0.092 0.000 0.769 831 E CB 1.869 31.640 29.700 0.118 0.000 1.251 831 E HN -0.050 nan 8.360 nan 0.000 0.450 832 L N 2.149 123.395 121.223 0.038 0.000 2.362 832 L HA 0.534 4.872 4.340 -0.003 0.000 0.275 832 L C -0.833 176.070 176.870 0.056 0.000 0.998 832 L CA -1.303 53.555 54.840 0.029 0.000 0.820 832 L CB 1.587 43.654 42.059 0.014 0.000 1.270 832 L HN 0.548 nan 8.230 nan 0.000 0.415 833 I N 4.301 124.876 120.570 0.008 0.000 2.406 833 I HA 0.513 4.681 4.170 -0.003 0.000 0.290 833 I C -0.268 175.851 176.117 0.002 0.000 0.999 833 I CA -0.403 60.877 61.300 -0.033 0.000 1.124 833 I CB 1.575 39.410 38.000 -0.275 0.000 1.289 833 I HN 0.399 nan 8.210 nan 0.000 0.441 834 L N 5.555 126.825 121.223 0.078 0.000 2.257 834 L HA 0.615 4.953 4.340 -0.003 0.000 0.257 834 L C -0.018 176.890 176.870 0.064 0.000 1.033 834 L CA -0.545 54.334 54.840 0.064 0.000 0.835 834 L CB 1.687 43.755 42.059 0.015 0.000 1.398 834 L HN 0.660 nan 8.230 nan 0.000 0.429 835 E N 0.312 120.516 120.200 0.008 0.000 2.317 835 E HA 0.930 5.278 4.350 -0.003 0.000 0.270 835 E C -1.533 174.978 176.600 -0.149 0.000 0.885 835 E CA -1.127 55.303 56.400 0.050 0.000 0.760 835 E CB 2.610 32.426 29.700 0.193 0.000 1.227 835 E HN 0.715 nan 8.360 nan 0.000 0.434 836 A N 2.094 124.761 122.820 -0.255 0.000 2.586 836 A HA 0.597 4.915 4.320 -0.003 0.000 0.291 836 A C -2.981 173.918 177.584 -1.141 0.000 1.062 836 A CA -1.424 50.074 52.037 -0.898 0.000 0.666 836 A CB 1.200 19.828 19.000 -0.620 0.000 1.281 836 A HN 0.498 nan 8.150 nan 0.000 0.421 837 P HA 0.091 nan 4.420 nan 0.000 0.267 837 P C 0.524 177.506 177.300 -0.530 0.000 1.200 837 P CA 0.068 62.474 63.100 -1.155 0.000 0.772 837 P CB 0.548 31.758 31.700 -0.817 0.000 0.855 838 K N 2.075 122.308 120.400 -0.278 0.000 2.211 838 K HA -0.209 4.109 4.320 -0.003 0.000 0.204 838 K C 0.835 177.314 176.600 -0.202 0.000 1.047 838 K CA 1.747 57.927 56.287 -0.178 0.000 0.935 838 K CB -0.438 32.031 32.500 -0.052 0.000 0.728 838 K HN 0.260 nan 8.250 nan 0.000 0.452 839 E N 1.243 121.323 120.200 -0.199 0.000 2.409 839 E HA -0.094 4.254 4.350 -0.003 0.000 0.198 839 E C 0.904 177.378 176.600 -0.210 0.000 1.024 839 E CA 0.934 57.232 56.400 -0.169 0.000 0.861 839 E CB 0.132 29.750 29.700 -0.136 0.000 0.788 839 E HN 0.513 nan 8.360 nan 0.000 0.521 840 E N -0.628 119.398 120.200 -0.291 0.000 2.498 840 E HA 0.075 4.423 4.350 -0.003 0.000 0.203 840 E C 1.252 177.653 176.600 -0.332 0.000 1.013 840 E CA -0.184 56.032 56.400 -0.307 0.000 0.927 840 E CB 0.218 29.694 29.700 -0.375 0.000 1.012 840 E HN 0.196 nan 8.360 nan 0.000 0.482 841 M N 0.905 120.297 119.600 -0.347 0.000 2.080 841 M HA -0.186 4.292 4.480 -0.003 0.000 0.260 841 M C 1.855 177.986 176.300 -0.282 0.000 1.068 841 M CA 1.703 56.754 55.300 -0.415 0.000 1.109 841 M CB -0.859 31.330 32.600 -0.686 0.000 1.342 841 M HN 0.144 nan 8.290 nan 0.000 0.405 842 E N -0.458 119.627 120.200 -0.192 0.000 2.085 842 E HA -0.201 4.147 4.350 -0.003 0.000 0.194 842 E C 2.228 178.749 176.600 -0.132 0.000 0.994 842 E CA 1.068 57.408 56.400 -0.100 0.000 0.801 842 E CB -0.183 29.480 29.700 -0.062 0.000 0.743 842 E HN 0.495 nan 8.360 nan 0.000 0.453 843 R N 0.421 120.814 120.500 -0.178 0.000 2.075 843 R HA -0.063 4.275 4.340 -0.003 0.000 0.232 843 R C 2.509 178.649 176.300 -0.266 0.000 1.126 843 R CA 0.818 56.803 56.100 -0.192 0.000 0.963 843 R CB -0.202 29.983 30.300 -0.191 0.000 0.858 843 R HN 0.177 nan 8.270 nan 0.000 0.435 844 L N -0.229 120.767 121.223 -0.379 0.000 2.083 844 L HA -0.235 4.103 4.340 -0.003 0.000 0.209 844 L C 2.476 179.018 176.870 -0.545 0.000 1.083 844 L CA 0.873 55.343 54.840 -0.617 0.000 0.752 844 L CB -0.447 40.990 42.059 -1.036 0.000 0.899 844 L HN 0.363 nan 8.230 nan 0.000 0.433 845 C N -0.322 118.819 119.300 -0.265 0.000 2.411 845 C HA -0.151 4.307 4.460 -0.003 0.000 0.279 845 C C 2.909 177.657 174.990 -0.402 0.000 1.288 845 C CA 0.870 59.742 59.018 -0.243 0.000 1.764 845 C CB -0.998 26.756 27.740 0.022 0.000 1.974 845 C HN 0.442 nan 8.230 nan 0.000 0.498 846 R N -0.536 119.817 120.500 -0.245 0.000 2.128 846 R HA 0.134 4.472 4.340 -0.003 0.000 0.211 846 R C 2.221 178.409 176.300 -0.186 0.000 1.067 846 R CA 0.441 56.430 56.100 -0.184 0.000 1.010 846 R CB -0.319 29.913 30.300 -0.115 0.000 0.922 846 R HN 0.475 nan 8.270 nan 0.000 0.457 847 L N 0.808 121.903 121.223 -0.214 0.000 2.023 847 L HA -0.123 4.215 4.340 -0.003 0.000 0.205 847 L C 2.003 178.757 176.870 -0.192 0.000 1.073 847 L CA 1.192 55.917 54.840 -0.192 0.000 0.745 847 L CB -0.121 41.812 42.059 -0.209 0.000 0.900 847 L HN -0.022 nan 8.230 nan 0.000 0.435 848 V N 0.699 120.460 119.914 -0.255 0.000 2.295 848 V HA -0.176 3.942 4.120 -0.003 0.000 0.246 848 V C -0.195 175.830 176.094 -0.115 0.000 1.049 848 V CA 2.105 64.296 62.300 -0.182 0.000 1.024 848 V CB -1.909 29.807 31.823 -0.179 0.000 0.648 848 V HN 0.391 nan 8.190 nan 0.000 0.447 849 P HA -0.145 nan 4.420 nan 0.000 0.216 849 P C 1.636 178.896 177.300 -0.066 0.000 1.153 849 P CA 1.402 64.449 63.100 -0.088 0.000 0.848 849 P CB 0.090 31.735 31.700 -0.091 0.000 0.787 850 E N -0.062 120.093 120.200 -0.075 0.000 2.038 850 E HA -0.151 4.197 4.350 -0.003 0.000 0.195 850 E C 1.858 178.436 176.600 -0.037 0.000 1.000 850 E CA 1.407 57.779 56.400 -0.048 0.000 0.803 850 E CB -1.296 28.370 29.700 -0.058 0.000 0.750 850 E HN -0.103 nan 8.360 nan 0.000 0.448 851 V N 0.640 120.521 119.914 -0.055 0.000 2.287 851 V HA -0.311 3.807 4.120 -0.003 0.000 0.248 851 V C 2.521 178.608 176.094 -0.012 0.000 1.053 851 V CA 2.278 64.554 62.300 -0.039 0.000 1.027 851 V CB -0.537 31.252 31.823 -0.058 0.000 0.646 851 V HN 0.361 nan 8.190 nan 0.000 0.447 852 M N -0.651 118.930 119.600 -0.033 0.000 2.117 852 M HA -0.188 4.290 4.480 -0.003 0.000 0.262 852 M C 2.169 178.551 176.300 0.135 0.000 1.065 852 M CA 1.839 57.135 55.300 -0.006 0.000 1.114 852 M CB -0.493 31.945 32.600 -0.269 0.000 1.361 852 M HN 0.363 nan 8.290 nan 0.000 0.408 853 E N -0.234 120.009 120.200 0.071 0.000 2.274 853 E HA -0.143 4.205 4.350 -0.003 0.000 0.194 853 E C 1.608 178.249 176.600 0.068 0.000 0.996 853 E CA 0.635 57.102 56.400 0.112 0.000 0.840 853 E CB 0.092 29.827 29.700 0.059 0.000 0.772 853 E HN 0.451 nan 8.360 nan 0.000 0.491 854 Q N -0.633 119.190 119.800 0.038 0.000 2.247 854 Q HA 0.219 4.557 4.340 -0.003 0.000 0.204 854 Q C 1.625 177.629 176.000 0.007 0.000 0.872 854 Q CA 0.207 56.018 55.803 0.013 0.000 0.951 854 Q CB 0.815 29.552 28.738 -0.001 0.000 1.099 854 Q HN 0.194 nan 8.270 nan 0.000 0.501 855 A N 1.007 123.844 122.820 0.028 0.000 1.917 855 A HA -0.055 4.263 4.320 -0.003 0.000 0.219 855 A C 1.296 178.867 177.584 -0.023 0.000 1.182 855 A CA 1.834 53.879 52.037 0.014 0.000 0.633 855 A CB -0.167 18.864 19.000 0.051 0.000 0.819 855 A HN 0.231 nan 8.150 nan 0.000 0.448 856 V N -5.269 114.617 119.914 -0.046 0.000 3.078 856 V HA 0.716 4.834 4.120 -0.003 0.000 0.311 856 V C -0.669 175.372 176.094 -0.089 0.000 1.138 856 V CA -0.561 61.689 62.300 -0.083 0.000 1.007 856 V CB 1.692 33.432 31.823 -0.137 0.000 1.045 856 V HN 0.022 nan 8.190 nan 0.000 0.432 857 T N 4.227 118.725 114.554 -0.093 0.000 2.772 857 T HA 0.715 5.063 4.350 -0.003 0.000 0.288 857 T C -0.267 174.358 174.700 -0.124 0.000 0.994 857 T CA -0.182 61.873 62.100 -0.076 0.000 0.951 857 T CB 0.627 69.475 68.868 -0.032 0.000 0.933 857 T HN 0.627 nan 8.240 nan 0.000 0.447 858 L N 2.209 123.343 121.223 -0.147 0.000 2.299 858 L HA 0.565 4.903 4.340 -0.003 0.000 0.268 858 L C 1.702 178.621 176.870 0.080 0.000 1.012 858 L CA -1.210 53.508 54.840 -0.203 0.000 0.816 858 L CB 1.113 42.959 42.059 -0.355 0.000 1.355 858 L HN 0.505 nan 8.230 nan 0.000 0.457 859 R N -0.122 120.588 120.500 0.350 0.000 2.316 859 R HA 0.027 4.365 4.340 -0.003 0.000 0.202 859 R C -0.177 176.189 176.300 0.110 0.000 1.029 859 R CA 0.386 56.600 56.100 0.190 0.000 1.018 859 R CB -0.154 30.227 30.300 0.136 0.000 0.888 859 R HN 0.501 nan 8.270 nan 0.000 0.471 860 V N -2.678 117.286 119.914 0.084 0.000 3.040 860 V HA 0.579 4.697 4.120 -0.003 0.000 0.312 860 V C -2.820 173.276 176.094 0.004 0.000 1.115 860 V CA -3.236 59.097 62.300 0.056 0.000 0.998 860 V CB 2.227 34.089 31.823 0.065 0.000 1.042 860 V HN -0.203 nan 8.190 nan 0.000 0.433 861 P HA 0.472 nan 4.420 nan 0.000 0.274 861 P C -0.901 176.378 177.300 -0.035 0.000 1.246 861 P CA -0.335 62.767 63.100 0.004 0.000 0.795 861 P CB 0.527 32.248 31.700 0.035 0.000 1.006 862 L N 1.396 122.611 121.223 -0.014 0.000 2.325 862 L HA 0.514 4.852 4.340 -0.003 0.000 0.278 862 L C 0.444 177.357 176.870 0.072 0.000 1.023 862 L CA -0.640 54.203 54.840 0.005 0.000 0.811 862 L CB 1.419 43.505 42.059 0.046 0.000 1.249 862 L HN 0.303 nan 8.230 nan 0.000 0.431 863 K N 2.165 122.625 120.400 0.100 0.000 2.378 863 K HA 0.677 4.995 4.320 -0.003 0.000 0.252 863 K C -1.765 174.903 176.600 0.114 0.000 0.931 863 K CA -0.558 55.787 56.287 0.097 0.000 0.794 863 K CB 2.245 34.792 32.500 0.079 0.000 1.181 863 K HN 0.329 nan 8.250 nan 0.000 0.425 864 V N 3.740 123.693 119.914 0.066 0.000 2.531 864 V HA 0.294 4.412 4.120 -0.003 0.000 0.301 864 V C -0.823 175.311 176.094 0.068 0.000 1.034 864 V CA -0.928 61.377 62.300 0.008 0.000 0.865 864 V CB 1.830 33.596 31.823 -0.095 0.000 0.995 864 V HN 0.837 nan 8.190 nan 0.000 0.424 865 D N 3.135 123.542 120.400 0.013 0.000 2.268 865 D HA 0.650 5.288 4.640 -0.003 0.000 0.249 865 D C -0.946 175.267 176.300 -0.145 0.000 1.008 865 D CA 0.133 54.066 54.000 -0.111 0.000 0.939 865 D CB 2.265 43.000 40.800 -0.108 0.000 1.170 865 D HN 0.598 nan 8.370 nan 0.000 0.468 866 Y N -2.242 117.736 120.300 -0.537 0.000 2.609 866 Y HA 0.606 5.154 4.550 -0.003 0.000 0.336 866 Y C -0.957 174.312 175.900 -1.052 0.000 1.129 866 Y CA -0.963 56.744 58.100 -0.655 0.000 1.040 866 Y CB 1.615 39.809 38.460 -0.443 0.000 1.310 866 Y HN 0.289 nan 8.280 nan 0.000 0.460 867 H N 0.800 119.689 119.070 -0.301 0.000 3.037 867 H HA 0.468 5.022 4.556 -0.003 0.000 0.355 867 H C -1.786 173.417 175.328 -0.208 0.000 1.263 867 H CA -0.940 54.951 56.048 -0.261 0.000 1.129 867 H CB 2.700 32.330 29.762 -0.220 0.000 1.861 867 H HN 0.892 nan 8.280 nan 0.000 0.546 868 Y N -1.296 119.002 120.300 -0.004 0.000 2.597 868 Y HA 0.738 5.286 4.550 -0.003 0.000 0.340 868 Y C -0.428 175.528 175.900 0.094 0.000 1.097 868 Y CA -0.695 57.431 58.100 0.042 0.000 1.037 868 Y CB 1.668 40.207 38.460 0.130 0.000 1.305 868 Y HN 0.970 nan 8.280 nan 0.000 0.463 869 G N -0.050 108.956 108.800 0.344 0.000 2.430 869 G HA2 0.340 4.298 3.960 -0.003 0.000 0.300 869 G HA3 0.340 4.298 3.960 -0.003 0.000 0.300 869 G C -0.629 174.421 174.900 0.250 0.000 1.330 869 G CA -0.409 44.834 45.100 0.240 0.000 0.813 869 G HN 0.654 nan 8.290 nan 0.000 0.487 870 S N -0.771 115.051 115.700 0.202 0.000 2.447 870 S HA 0.156 4.624 4.470 -0.003 0.000 0.233 870 S C 1.245 175.964 174.600 0.198 0.000 1.006 870 S CA 1.682 59.992 58.200 0.184 0.000 0.957 870 S CB -0.295 62.992 63.200 0.144 0.000 0.773 870 S HN 1.334 nan 8.310 nan 0.000 0.507 871 T N -3.777 110.918 114.554 0.236 0.000 2.812 871 T HA 0.332 4.680 4.350 -0.003 0.000 0.294 871 T C -0.066 174.863 174.700 0.382 0.000 1.159 871 T CA -0.809 61.464 62.100 0.289 0.000 1.008 871 T CB 0.758 69.788 68.868 0.271 0.000 1.289 871 T HN 0.124 nan 8.240 nan 0.000 0.514 872 W N 0.447 121.871 121.300 0.207 0.000 2.363 872 W HA -0.085 4.573 4.660 -0.003 0.000 0.296 872 W C 1.889 178.487 176.519 0.133 0.000 1.212 872 W CA 0.953 58.390 57.345 0.153 0.000 1.260 872 W CB -1.094 28.444 29.460 0.130 0.000 1.131 872 W HN 0.897 nan 8.180 nan 0.000 0.530 873 Y N 1.572 121.985 120.300 0.189 0.000 2.224 873 Y HA -0.237 4.311 4.550 -0.003 0.000 0.289 873 Y C 2.044 177.956 175.900 0.020 0.000 1.146 873 Y CA 2.567 60.674 58.100 0.011 0.000 1.182 873 Y CB -0.588 37.880 38.460 0.014 0.000 0.983 873 Y HN -0.158 nan 8.280 nan 0.000 0.524 874 D N 0.299 120.853 120.400 0.257 0.000 2.347 874 D HA 0.027 4.665 4.640 -0.003 0.000 0.215 874 D C 0.957 177.275 176.300 0.030 0.000 0.976 874 D CA 0.917 54.992 54.000 0.125 0.000 0.884 874 D CB -0.202 40.710 40.800 0.187 0.000 0.915 874 D HN 0.362 nan 8.370 nan 0.000 0.526 875 A N 1.774 124.656 122.820 0.104 0.000 3.029 875 A HA 0.123 4.441 4.320 -0.003 0.000 0.251 875 A C 0.643 178.216 177.584 -0.018 0.000 1.749 875 A CA -0.052 52.051 52.037 0.110 0.000 1.386 875 A CB -0.796 18.352 19.000 0.246 0.000 1.043 875 A HN 0.198 nan 8.150 nan 0.000 0.638 876 K N 0.000 120.276 120.400 -0.206 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 876 K CA 0.000 55.965 56.287 -0.536 0.000 0.838 876 K CB 0.000 32.225 32.500 -0.459 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543