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 1nkc_1_A DATA FIRST_RESID 297 DATA SEQUENCE AKMAFTLADR VTEEMLADKA ALVVEVVEEN YHDAPIVGIA VVNEHGRFFL DATA SEQUENCE RPETALADPQ FVAWLGDETK KKSMFDSKRA AVALKWKGIE LCGVSFDLLL DATA SEQUENCE AAYLLDPAQG VDDVAAAAKM KQYEAVRPDE AVYGKGAKRA VPDEPVLAEH DATA SEQUENCE LVRKAAAIWE LERPFLDELR RNEQDRLLVE LEQPLSSILA EMEFAGVKVD DATA SEQUENCE TKRLEQMGKE LAEQLGTVEQ RIYELAGQEF NINSPKQLGV ILFEKLQLPV DATA SEQUENCE LKKTKTGYST SADVLEKLAP YHEIVENILH YRQLGKLQST YIEGLLKVVR DATA SEQUENCE PDTKKVHTIF NQALTQTGRL SSTEPNLQNI PIRLEEGRKI RQAFVPSESD DATA SEQUENCE WLIFAADYSQ IELRVLAHIA EDDNLMEAFR RDLDIHTKTA MDIFQVSEDE DATA SEQUENCE VTPNMRRQAK AVNFGIVYGI SDYGLAQNLN ISRKEAAEFI ERYFESFPGV DATA SEQUENCE KRYMENIVQE AKQKGYVTTL LHRRRYLPDI TSRNFNVRSF AERMAMNTPI DATA SEQUENCE QGSAADIIKK AMIDLNARLK EERLQAHLLL QVHDELILEA PKEEMERLCR DATA SEQUENCE LVPEVMEQAV TLRVPLKVDY HYGSTWYDAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 297 A HA 0.000 nan 4.320 nan 0.000 0.244 297 A C 0.000 177.585 177.584 0.002 0.000 1.274 297 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 297 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 298 K N 1.914 122.316 120.400 0.003 0.000 2.518 298 K HA 0.501 4.819 4.320 -0.003 0.000 0.276 298 K C 0.232 176.853 176.600 0.036 0.000 0.974 298 K CA 1.112 57.411 56.287 0.021 0.000 0.986 298 K CB 0.188 32.690 32.500 0.002 0.000 0.901 298 K HN 1.529 nan 8.250 nan 0.000 0.497 299 M N 2.346 121.998 119.600 0.087 0.000 2.157 299 M HA 0.518 4.997 4.480 -0.003 0.000 0.354 299 M C 0.266 176.657 176.300 0.152 0.000 1.170 299 M CA -0.457 54.912 55.300 0.113 0.000 1.060 299 M CB 1.262 33.946 32.600 0.139 0.000 1.615 299 M HN 0.804 nan 8.290 nan 0.000 0.460 300 A N 5.440 128.297 122.820 0.062 0.000 2.440 300 A HA 0.594 4.912 4.320 -0.003 0.000 0.251 300 A C -0.839 176.788 177.584 0.072 0.000 1.089 300 A CA -0.122 51.902 52.037 -0.023 0.000 0.779 300 A CB -0.268 18.699 19.000 -0.055 0.000 1.022 300 A HN 0.911 nan 8.150 nan 0.000 0.492 301 F N -1.153 118.736 119.950 -0.102 0.000 2.744 301 F HA 0.590 5.114 4.527 -0.005 0.000 0.311 301 F C -0.635 175.102 175.800 -0.106 0.000 1.144 301 F CA -0.814 57.099 58.000 -0.146 0.000 0.938 301 F CB 0.798 39.740 39.000 -0.097 0.000 1.292 301 F HN 0.292 nan 8.300 nan 0.000 0.444 302 T N 4.218 118.830 114.554 0.095 0.000 2.744 302 T HA 0.348 4.697 4.350 -0.003 0.000 0.291 302 T C -0.608 174.307 174.700 0.357 0.000 0.957 302 T CA -0.366 61.799 62.100 0.109 0.000 1.002 302 T CB 1.017 69.965 68.868 0.133 0.000 0.919 302 T HN 0.640 nan 8.240 nan 0.000 0.468 303 L N 4.708 126.081 121.223 0.250 0.000 2.375 303 L HA 0.499 4.837 4.340 -0.003 0.000 0.276 303 L C 0.479 177.499 176.870 0.250 0.000 1.162 303 L CA -0.452 54.612 54.840 0.373 0.000 0.991 303 L CB -1.287 40.912 42.059 0.233 0.000 1.315 303 L HN 0.755 nan 8.230 nan 0.000 0.431 304 A N 3.659 126.630 122.820 0.251 0.000 2.425 304 A HA 0.238 4.556 4.320 -0.003 0.000 0.249 304 A C 0.790 178.414 177.584 0.066 0.000 1.084 304 A CA -0.287 51.827 52.037 0.128 0.000 0.781 304 A CB 0.203 19.252 19.000 0.081 0.000 1.019 304 A HN 0.716 nan 8.150 nan 0.000 0.490 305 D N 0.128 120.546 120.400 0.030 0.000 2.366 305 D HA 0.094 4.733 4.640 -0.003 0.000 0.205 305 D C 0.689 176.970 176.300 -0.032 0.000 1.022 305 D CA 0.684 54.689 54.000 0.008 0.000 0.868 305 D CB 0.328 41.136 40.800 0.013 0.000 0.953 305 D HN 0.763 nan 8.370 nan 0.000 0.514 306 R N -1.023 119.446 120.500 -0.052 0.000 2.734 306 R HA 0.469 4.808 4.340 -0.003 0.000 0.271 306 R C -1.375 174.850 176.300 -0.125 0.000 1.021 306 R CA -0.756 55.295 56.100 -0.083 0.000 0.893 306 R CB 1.048 31.314 30.300 -0.057 0.000 1.244 306 R HN -0.308 nan 8.270 nan 0.000 0.464 307 V N 2.000 121.822 119.914 -0.153 0.000 2.555 307 V HA 0.292 4.410 4.120 -0.003 0.000 0.286 307 V C 0.487 176.483 176.094 -0.165 0.000 1.044 307 V CA 0.208 62.391 62.300 -0.197 0.000 1.026 307 V CB 1.064 32.788 31.823 -0.166 0.000 0.981 307 V HN 0.950 nan 8.190 nan 0.000 0.480 308 T N 0.551 114.968 114.554 -0.228 0.000 2.942 308 T HA 0.448 4.797 4.350 -0.003 0.000 0.289 308 T C 0.713 175.272 174.700 -0.235 0.000 1.044 308 T CA -0.555 61.425 62.100 -0.200 0.000 1.023 308 T CB 1.975 70.726 68.868 -0.195 0.000 1.123 308 T HN 0.480 nan 8.240 nan 0.000 0.512 309 E N 0.629 120.721 120.200 -0.180 0.000 2.110 309 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 309 E C 1.907 178.376 176.600 -0.217 0.000 0.988 309 E CA 1.937 58.236 56.400 -0.167 0.000 0.804 309 E CB -0.288 29.343 29.700 -0.115 0.000 0.745 309 E HN 0.896 nan 8.360 nan 0.000 0.458 310 E N -0.557 119.480 120.200 -0.272 0.000 2.409 310 E HA -0.150 4.199 4.350 -0.003 0.000 0.198 310 E C 1.699 178.138 176.600 -0.268 0.000 1.024 310 E CA 0.772 56.999 56.400 -0.289 0.000 0.861 310 E CB -0.274 29.204 29.700 -0.370 0.000 0.788 310 E HN 0.330 nan 8.360 nan 0.000 0.521 311 M N 0.623 119.899 119.600 -0.539 0.000 2.558 311 M HA 0.092 4.571 4.480 -0.003 0.000 0.255 311 M C 0.968 176.858 176.300 -0.683 0.000 1.113 311 M CA 0.719 55.575 55.300 -0.740 0.000 1.097 311 M CB 0.248 32.365 32.600 -0.805 0.000 1.426 311 M HN 0.129 nan 8.290 nan 0.000 0.488 312 L N 0.036 120.937 121.223 -0.537 0.000 2.984 312 L HA 0.417 4.755 4.340 -0.003 0.000 0.246 312 L C 0.776 177.582 176.870 -0.106 0.000 1.268 312 L CA -0.838 53.581 54.840 -0.702 0.000 1.054 312 L CB -0.657 41.158 42.059 -0.407 0.000 1.393 312 L HN 0.029 nan 8.230 nan 0.000 0.532 313 A N 0.685 123.528 122.820 0.038 0.000 2.448 313 A HA 0.056 4.375 4.320 -0.003 0.000 0.239 313 A C 0.935 178.741 177.584 0.371 0.000 1.080 313 A CA 0.143 52.312 52.037 0.220 0.000 0.779 313 A CB 0.181 19.288 19.000 0.179 0.000 1.026 313 A HN 0.536 nan 8.150 nan 0.000 0.499 314 D N -0.951 119.611 120.400 0.270 0.000 2.352 314 D HA 0.161 4.799 4.640 -0.003 0.000 0.232 314 D C 0.129 176.553 176.300 0.207 0.000 1.055 314 D CA 0.514 54.652 54.000 0.229 0.000 0.891 314 D CB -0.024 40.859 40.800 0.138 0.000 0.897 314 D HN 0.324 nan 8.370 nan 0.000 0.529 315 K N 0.054 120.617 120.400 0.270 0.000 2.553 315 K HA 0.700 5.019 4.320 -0.003 0.000 0.250 315 K C -1.872 174.979 176.600 0.418 0.000 0.953 315 K CA -0.523 55.945 56.287 0.302 0.000 0.800 315 K CB 1.919 34.586 32.500 0.278 0.000 1.243 315 K HN 0.033 nan 8.250 nan 0.000 0.435 316 A N 2.078 125.174 122.820 0.461 0.000 2.608 316 A HA 0.810 5.128 4.320 -0.003 0.000 0.292 316 A C -1.579 176.268 177.584 0.438 0.000 1.066 316 A CA -0.466 51.818 52.037 0.412 0.000 0.676 316 A CB 1.278 20.503 19.000 0.374 0.000 1.277 316 A HN 0.840 nan 8.150 nan 0.000 0.413 317 A N 0.464 123.504 122.820 0.366 0.000 2.289 317 A HA 0.664 4.982 4.320 -0.003 0.000 0.298 317 A C -0.715 177.014 177.584 0.241 0.000 1.208 317 A CA -0.247 51.997 52.037 0.345 0.000 0.845 317 A CB 0.303 19.518 19.000 0.358 0.000 1.125 317 A HN 1.889 nan 8.150 nan 0.000 0.517 318 L N 3.532 124.894 121.223 0.233 0.000 2.365 318 L HA 0.739 5.077 4.340 -0.003 0.000 0.273 318 L C -1.154 175.812 176.870 0.159 0.000 1.000 318 L CA -0.326 54.650 54.840 0.227 0.000 0.819 318 L CB 2.215 44.442 42.059 0.280 0.000 1.284 318 L HN 0.381 nan 8.230 nan 0.000 0.418 319 V N 5.649 125.645 119.914 0.137 0.000 2.443 319 V HA 0.494 4.613 4.120 -0.003 0.000 0.293 319 V C -0.739 175.412 176.094 0.094 0.000 1.021 319 V CA -0.564 61.794 62.300 0.096 0.000 0.848 319 V CB 1.896 33.752 31.823 0.056 0.000 0.998 319 V HN 0.511 nan 8.190 nan 0.000 0.424 320 V N 4.066 124.029 119.914 0.082 0.000 2.289 320 V HA 0.334 4.452 4.120 -0.003 0.000 0.272 320 V C 0.039 176.163 176.094 0.050 0.000 1.026 320 V CA -0.657 61.685 62.300 0.071 0.000 0.807 320 V CB 1.301 33.165 31.823 0.069 0.000 1.044 320 V HN 0.922 nan 8.190 nan 0.000 0.443 321 E N 3.465 123.700 120.200 0.058 0.000 2.265 321 E HA 0.325 4.674 4.350 -0.003 0.000 0.272 321 E C -0.747 175.872 176.600 0.031 0.000 1.067 321 E CA 0.154 56.592 56.400 0.062 0.000 0.900 321 E CB 1.042 30.810 29.700 0.114 0.000 1.017 321 E HN 0.435 nan 8.360 nan 0.000 0.431 322 V N 6.467 126.388 119.914 0.013 0.000 2.349 322 V HA 0.097 4.216 4.120 -0.003 0.000 0.284 322 V C 0.827 176.895 176.094 -0.043 0.000 1.014 322 V CA -0.536 61.762 62.300 -0.004 0.000 0.826 322 V CB 1.403 33.239 31.823 0.022 0.000 1.009 322 V HN 0.676 nan 8.190 nan 0.000 0.431 323 V N 2.271 122.108 119.914 -0.127 0.000 2.488 323 V HA 0.019 4.137 4.120 -0.003 0.000 0.246 323 V C 1.292 177.294 176.094 -0.154 0.000 1.046 323 V CA 0.925 63.067 62.300 -0.264 0.000 1.053 323 V CB -0.207 31.332 31.823 -0.473 0.000 0.679 323 V HN 0.794 nan 8.190 nan 0.000 0.458 324 E N 1.004 121.150 120.200 -0.091 0.000 2.465 324 E HA -0.046 4.302 4.350 -0.003 0.000 0.260 324 E C 1.249 177.830 176.600 -0.032 0.000 0.980 324 E CA 0.185 56.548 56.400 -0.061 0.000 0.927 324 E CB 0.645 30.312 29.700 -0.055 0.000 0.934 324 E HN 0.520 nan 8.360 nan 0.000 0.459 325 E N 1.909 122.087 120.200 -0.037 0.000 2.058 325 E HA -0.179 4.170 4.350 -0.003 0.000 0.194 325 E C 0.698 177.252 176.600 -0.077 0.000 0.997 325 E CA 0.722 57.107 56.400 -0.025 0.000 0.801 325 E CB 0.056 29.740 29.700 -0.027 0.000 0.746 325 E HN 0.276 nan 8.360 nan 0.000 0.450 326 N N 0.726 119.357 118.700 -0.115 0.000 2.415 326 N HA -0.039 4.700 4.740 -0.003 0.000 0.246 326 N C 0.010 175.404 175.510 -0.193 0.000 1.078 326 N CA -0.096 52.822 53.050 -0.219 0.000 0.942 326 N CB 0.386 38.795 38.487 -0.130 0.000 1.140 326 N HN 0.089 nan 8.380 nan 0.000 0.501 327 Y N 1.283 121.504 120.300 -0.132 0.000 2.578 327 Y HA 0.226 4.774 4.550 -0.003 0.000 0.297 327 Y C 0.360 176.117 175.900 -0.239 0.000 1.176 327 Y CA -0.372 57.629 58.100 -0.165 0.000 1.315 327 Y CB -0.900 37.479 38.460 -0.136 0.000 1.031 327 Y HN 0.375 nan 8.280 nan 0.000 0.524 328 H N 2.759 121.778 119.070 -0.086 0.000 2.975 328 H HA 0.011 4.565 4.556 -0.002 0.000 0.303 328 H C 0.359 175.133 175.328 -0.923 0.000 1.023 328 H CA 0.951 56.776 56.048 -0.372 0.000 1.473 328 H CB 0.450 30.057 29.762 -0.260 0.000 1.498 328 H HN 0.344 nan 8.280 nan 0.000 0.549 329 D N 0.850 120.354 120.400 -1.493 0.000 2.882 329 D HA -0.183 4.456 4.640 -0.003 0.000 0.229 329 D C -0.184 175.888 176.300 -0.381 0.000 1.167 329 D CA 0.897 54.308 54.000 -0.982 0.000 0.759 329 D CB -0.680 39.386 40.800 -1.223 0.000 1.088 329 D HN 0.750 nan 8.370 nan 0.000 0.425 330 A N -0.219 122.460 122.820 -0.235 0.000 2.264 330 A HA 0.706 5.025 4.320 -0.003 0.000 0.304 330 A C -2.180 175.376 177.584 -0.046 0.000 1.100 330 A CA -1.032 50.939 52.037 -0.110 0.000 0.839 330 A CB 0.703 19.665 19.000 -0.063 0.000 1.121 330 A HN 0.107 nan 8.150 nan 0.000 0.496 331 P HA 0.377 nan 4.420 nan 0.000 0.275 331 P C -0.965 176.336 177.300 0.002 0.000 1.228 331 P CA 0.051 63.146 63.100 -0.009 0.000 0.786 331 P CB 0.497 32.190 31.700 -0.011 0.000 0.927 332 I N 2.570 123.148 120.570 0.015 0.000 2.307 332 I HA 0.057 4.225 4.170 -0.003 0.000 0.289 332 I C 1.452 177.584 176.117 0.025 0.000 1.021 332 I CA -0.505 60.807 61.300 0.020 0.000 1.224 332 I CB 1.486 39.502 38.000 0.026 0.000 1.376 332 I HN 0.199 nan 8.210 nan 0.000 0.470 333 V N 3.114 123.051 119.914 0.038 0.000 3.306 333 V HA 0.477 4.595 4.120 -0.003 0.000 0.264 333 V C 0.722 176.886 176.094 0.117 0.000 1.149 333 V CA 0.690 63.033 62.300 0.072 0.000 1.143 333 V CB -0.541 31.332 31.823 0.082 0.000 0.767 333 V HN 0.835 nan 8.190 nan 0.000 0.476 334 G N -0.646 108.200 108.800 0.078 0.000 2.411 334 G HA2 0.562 4.520 3.960 -0.003 0.000 0.295 334 G HA3 0.562 4.520 3.960 -0.003 0.000 0.295 334 G C -1.712 173.144 174.900 -0.074 0.000 1.542 334 G CA -0.707 44.408 45.100 0.025 0.000 0.814 334 G HN 0.196 nan 8.290 nan 0.000 0.557 335 I N 0.313 120.686 120.570 -0.329 0.000 2.647 335 I HA 0.728 4.896 4.170 -0.003 0.000 0.295 335 I C 0.129 176.111 176.117 -0.224 0.000 1.078 335 I CA -1.054 60.126 61.300 -0.200 0.000 1.048 335 I CB 2.341 40.221 38.000 -0.201 0.000 1.239 335 I HN 0.843 nan 8.210 nan 0.000 0.421 336 A N 5.324 128.130 122.820 -0.023 0.000 2.393 336 A HA 0.879 5.197 4.320 -0.003 0.000 0.306 336 A C -1.372 176.260 177.584 0.081 0.000 1.050 336 A CA -0.523 51.531 52.037 0.029 0.000 0.724 336 A CB 1.839 20.863 19.000 0.041 0.000 1.248 336 A HN 0.392 nan 8.150 nan 0.000 0.424 337 V N 2.061 122.043 119.914 0.112 0.000 2.638 337 V HA 0.590 4.708 4.120 -0.003 0.000 0.306 337 V C -0.805 175.369 176.094 0.133 0.000 1.052 337 V CA -0.511 61.875 62.300 0.142 0.000 0.885 337 V CB 1.853 33.736 31.823 0.099 0.000 0.999 337 V HN 0.727 nan 8.190 nan 0.000 0.424 338 V N 5.310 125.215 119.914 -0.015 0.000 2.525 338 V HA 0.643 4.761 4.120 -0.003 0.000 0.299 338 V C -0.464 175.253 176.094 -0.628 0.000 1.034 338 V CA -0.480 61.662 62.300 -0.265 0.000 0.863 338 V CB 1.814 33.448 31.823 -0.315 0.000 0.999 338 V HN 1.133 nan 8.190 nan 0.000 0.423 339 N N 2.360 120.682 118.700 -0.629 0.000 3.387 339 N HA 0.283 5.021 4.740 -0.003 0.000 0.322 339 N C 0.793 175.961 175.510 -0.569 0.000 1.588 339 N CA -0.363 52.208 53.050 -0.799 0.000 0.778 339 N CB 0.529 38.882 38.487 -0.223 0.000 1.883 339 N HN 0.501 nan 8.380 nan 0.000 0.628 340 E N -1.289 118.730 120.200 -0.302 0.000 2.204 340 E HA -0.236 4.112 4.350 -0.003 0.000 0.195 340 E C 0.263 176.738 176.600 -0.207 0.000 0.990 340 E CA 1.242 57.535 56.400 -0.179 0.000 0.821 340 E CB -0.499 29.082 29.700 -0.200 0.000 0.750 340 E HN 0.540 nan 8.360 nan 0.000 0.477 341 H N 0.512 119.616 119.070 0.057 0.000 2.551 341 H HA 0.345 4.899 4.556 -0.003 0.000 0.266 341 H C 1.170 176.537 175.328 0.064 0.000 0.964 341 H CA 0.877 56.988 56.048 0.106 0.000 1.180 341 H CB 1.051 30.919 29.762 0.176 0.000 1.408 341 H HN 0.386 nan 8.280 nan 0.000 0.563 342 G N 0.374 109.177 108.800 0.005 0.000 2.320 342 G HA2 0.057 4.016 3.960 -0.003 0.000 0.274 342 G HA3 0.057 4.016 3.960 -0.003 0.000 0.274 342 G C -1.383 173.204 174.900 -0.522 0.000 1.324 342 G CA -1.158 43.766 45.100 -0.293 0.000 0.957 342 G HN 0.136 nan 8.290 nan 0.000 0.481 343 R N -0.601 119.450 120.500 -0.749 0.000 2.599 343 R HA 0.718 5.056 4.340 -0.003 0.000 0.295 343 R C -1.472 174.386 176.300 -0.737 0.000 0.963 343 R CA -0.495 55.299 56.100 -0.511 0.000 0.883 343 R CB 1.612 31.806 30.300 -0.177 0.000 1.171 343 R HN 0.329 nan 8.270 nan 0.000 0.450 344 F N 1.626 121.600 119.950 0.039 0.000 2.588 344 F HA 0.481 5.010 4.527 0.003 0.000 0.310 344 F C -0.646 175.194 175.800 0.066 0.000 1.082 344 F CA -1.115 56.933 58.000 0.081 0.000 0.929 344 F CB 1.561 40.554 39.000 -0.011 0.000 1.254 344 F HN 0.346 nan 8.300 nan 0.000 0.455 345 F N 3.482 123.533 119.950 0.169 0.000 2.507 345 F HA 0.815 5.341 4.527 -0.003 0.000 0.325 345 F C -1.803 174.018 175.800 0.034 0.000 1.116 345 F CA -0.892 57.122 58.000 0.024 0.000 0.930 345 F CB 1.052 40.035 39.000 -0.029 0.000 1.146 345 F HN 0.336 nan 8.300 nan 0.000 0.447 346 L N 6.151 126.836 121.223 -0.897 0.000 2.381 346 L HA 0.575 4.913 4.340 -0.003 0.000 0.268 346 L C -0.424 175.909 176.870 -0.895 0.000 0.997 346 L CA -1.051 53.372 54.840 -0.695 0.000 0.818 346 L CB 2.243 43.957 42.059 -0.575 0.000 1.310 346 L HN 0.564 nan 8.230 nan 0.000 0.416 347 R N 3.299 123.519 120.500 -0.468 0.000 2.340 347 R HA 0.170 4.508 4.340 -0.003 0.000 0.300 347 R C -1.534 174.623 176.300 -0.238 0.000 1.069 347 R CA -1.528 54.413 56.100 -0.265 0.000 0.984 347 R CB 0.891 31.159 30.300 -0.053 0.000 1.003 347 R HN 0.388 nan 8.270 nan 0.000 0.459 348 P HA -0.282 nan 4.420 nan 0.000 0.215 348 P C 0.839 178.093 177.300 -0.078 0.000 1.157 348 P CA 1.566 64.597 63.100 -0.115 0.000 0.874 348 P CB 0.134 31.805 31.700 -0.048 0.000 0.790 349 E N -0.244 119.927 120.200 -0.049 0.000 2.171 349 E HA -0.158 4.191 4.350 -0.003 0.000 0.197 349 E C 1.597 178.170 176.600 -0.045 0.000 0.997 349 E CA 1.707 58.090 56.400 -0.028 0.000 0.810 349 E CB -1.684 28.009 29.700 -0.012 0.000 0.738 349 E HN 0.221 nan 8.360 nan 0.000 0.467 350 T N 1.375 115.879 114.554 -0.083 0.000 2.781 350 T HA 0.151 4.499 4.350 -0.003 0.000 0.252 350 T C 2.116 176.731 174.700 -0.142 0.000 1.039 350 T CA 1.504 63.544 62.100 -0.100 0.000 1.147 350 T CB -0.390 68.407 68.868 -0.118 0.000 0.865 350 T HN 0.403 nan 8.240 nan 0.000 0.423 351 A N 1.559 124.224 122.820 -0.259 0.000 1.883 351 A HA 0.005 4.324 4.320 -0.003 0.000 0.217 351 A C 2.206 179.730 177.584 -0.100 0.000 1.186 351 A CA 1.300 53.081 52.037 -0.426 0.000 0.624 351 A CB -1.006 17.444 19.000 -0.916 0.000 0.822 351 A HN 0.487 nan 8.150 nan 0.000 0.444 352 L N -1.166 120.051 121.223 -0.011 0.000 2.551 352 L HA -0.047 4.292 4.340 -0.003 0.000 0.228 352 L C 2.455 179.373 176.870 0.080 0.000 1.153 352 L CA 0.623 55.529 54.840 0.111 0.000 0.851 352 L CB -0.321 41.786 42.059 0.080 0.000 0.959 352 L HN 0.461 nan 8.230 nan 0.000 0.451 353 A N -1.873 120.969 122.820 0.036 0.000 2.303 353 A HA -0.004 4.315 4.320 -0.003 0.000 0.217 353 A C 0.700 178.306 177.584 0.036 0.000 1.205 353 A CA -0.140 51.916 52.037 0.031 0.000 0.875 353 A CB 0.004 19.010 19.000 0.009 0.000 0.910 353 A HN 0.196 nan 8.150 nan 0.000 0.501 354 D N 0.439 120.869 120.400 0.050 0.000 2.316 354 D HA 0.234 4.872 4.640 -0.003 0.000 0.245 354 D C -1.842 174.519 176.300 0.102 0.000 1.171 354 D CA -1.672 52.362 54.000 0.058 0.000 0.856 354 D CB 1.464 42.285 40.800 0.035 0.000 1.090 354 D HN -0.026 nan 8.370 nan 0.000 0.476 355 P HA -0.163 nan 4.420 nan 0.000 0.216 355 P C 1.171 178.518 177.300 0.078 0.000 1.150 355 P CA 1.327 64.465 63.100 0.062 0.000 0.843 355 P CB 0.348 32.071 31.700 0.038 0.000 0.787 356 Q N -2.236 117.614 119.800 0.083 0.000 2.079 356 Q HA -0.148 4.190 4.340 -0.003 0.000 0.200 356 Q C 2.032 178.123 176.000 0.151 0.000 0.974 356 Q CA 1.102 56.958 55.803 0.089 0.000 0.840 356 Q CB -0.617 28.152 28.738 0.053 0.000 0.898 356 Q HN 0.225 nan 8.270 nan 0.000 0.430 357 F N 0.742 120.705 119.950 0.022 0.000 2.113 357 F HA -0.189 4.336 4.527 -0.003 0.000 0.297 357 F C 2.031 177.933 175.800 0.168 0.000 1.103 357 F CA 0.945 58.983 58.000 0.065 0.000 1.248 357 F CB -0.205 38.786 39.000 -0.014 0.000 0.999 357 F HN -0.209 nan 8.300 nan 0.000 0.475 358 V N 0.411 120.421 119.914 0.160 0.000 2.332 358 V HA -0.324 3.794 4.120 -0.003 0.000 0.248 358 V C 2.697 178.783 176.094 -0.014 0.000 1.055 358 V CA 1.790 64.120 62.300 0.050 0.000 1.038 358 V CB -1.568 30.302 31.823 0.079 0.000 0.651 358 V HN 0.470 nan 8.190 nan 0.000 0.450 359 A N -0.986 121.851 122.820 0.028 0.000 1.898 359 A HA -0.272 4.047 4.320 -0.003 0.000 0.216 359 A C 1.953 179.536 177.584 -0.001 0.000 1.181 359 A CA 1.837 53.880 52.037 0.010 0.000 0.620 359 A CB -0.895 18.127 19.000 0.037 0.000 0.819 359 A HN 0.737 nan 8.150 nan 0.000 0.442 360 W N 0.759 121.953 121.300 -0.176 0.000 2.338 360 W HA -0.174 4.484 4.660 -0.003 0.000 0.304 360 W C 1.713 178.072 176.519 -0.266 0.000 1.212 360 W CA 1.931 59.149 57.345 -0.211 0.000 1.264 360 W CB -0.354 28.953 29.460 -0.256 0.000 1.142 360 W HN 0.252 nan 8.180 nan 0.000 0.512 361 L N 0.264 121.303 121.223 -0.307 0.000 2.042 361 L HA -0.126 4.212 4.340 -0.003 0.000 0.210 361 L C 2.497 179.138 176.870 -0.381 0.000 1.076 361 L CA 1.583 56.142 54.840 -0.469 0.000 0.749 361 L CB -1.391 40.484 42.059 -0.307 0.000 0.893 361 L HN 0.250 nan 8.230 nan 0.000 0.432 362 G N -1.851 106.801 108.800 -0.247 0.000 2.985 362 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.209 362 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.209 362 G C 0.181 174.967 174.900 -0.189 0.000 1.165 362 G CA -0.196 44.789 45.100 -0.191 0.000 0.776 362 G HN 0.143 nan 8.290 nan 0.000 0.541 363 D N 0.711 120.966 120.400 -0.242 0.000 2.365 363 D HA 0.143 4.781 4.640 -0.003 0.000 0.237 363 D C 1.224 177.390 176.300 -0.225 0.000 1.190 363 D CA -0.404 53.477 54.000 -0.198 0.000 0.867 363 D CB 1.337 42.033 40.800 -0.173 0.000 1.050 363 D HN 0.073 nan 8.370 nan 0.000 0.491 364 E N 1.885 121.991 120.200 -0.156 0.000 2.265 364 E HA -0.166 4.182 4.350 -0.003 0.000 0.196 364 E C 1.609 178.137 176.600 -0.119 0.000 0.996 364 E CA 1.555 57.872 56.400 -0.137 0.000 0.832 364 E CB 0.013 29.655 29.700 -0.096 0.000 0.756 364 E HN 0.546 nan 8.360 nan 0.000 0.491 365 T N -2.215 112.278 114.554 -0.102 0.000 3.088 365 T HA 0.056 4.405 4.350 -0.003 0.000 0.259 365 T C 0.546 175.203 174.700 -0.072 0.000 1.122 365 T CA -0.022 62.038 62.100 -0.067 0.000 1.095 365 T CB 0.057 68.903 68.868 -0.036 0.000 0.930 365 T HN -0.174 nan 8.240 nan 0.000 0.508 366 K N 2.841 123.149 120.400 -0.153 0.000 2.266 366 K HA 0.337 4.656 4.320 -0.003 0.000 0.274 366 K C -0.291 176.167 176.600 -0.237 0.000 1.090 366 K CA -0.360 55.816 56.287 -0.185 0.000 0.925 366 K CB 1.017 33.255 32.500 -0.437 0.000 1.225 366 K HN 0.212 nan 8.250 nan 0.000 0.458 367 K N 2.583 122.936 120.400 -0.078 0.000 2.298 367 K HA 0.244 4.562 4.320 -0.003 0.000 0.280 367 K C -0.066 176.534 176.600 -0.001 0.000 1.032 367 K CA -0.486 55.773 56.287 -0.047 0.000 0.958 367 K CB 0.681 33.192 32.500 0.017 0.000 0.978 367 K HN 0.265 nan 8.250 nan 0.000 0.472 368 K N 0.521 120.906 120.400 -0.025 0.000 2.371 368 K HA 0.392 4.710 4.320 -0.003 0.000 0.251 368 K C -0.792 175.879 176.600 0.118 0.000 0.934 368 K CA -0.467 55.852 56.287 0.052 0.000 0.798 368 K CB 2.025 34.486 32.500 -0.064 0.000 1.204 368 K HN 0.326 nan 8.250 nan 0.000 0.427 369 S N 2.535 118.361 115.700 0.209 0.000 2.454 369 S HA 0.658 5.126 4.470 -0.003 0.000 0.306 369 S C -0.664 174.066 174.600 0.217 0.000 1.100 369 S CA -0.804 57.561 58.200 0.275 0.000 1.087 369 S CB 0.525 63.936 63.200 0.352 0.000 1.019 369 S HN 0.464 nan 8.310 nan 0.000 0.480 370 M N 1.833 121.515 119.600 0.137 0.000 2.948 370 M HA 0.572 5.051 4.480 -0.003 0.000 0.278 370 M C -1.711 174.626 176.300 0.061 0.000 1.293 370 M CA -0.715 54.643 55.300 0.097 0.000 0.777 370 M CB 1.694 34.316 32.600 0.038 0.000 1.713 370 M HN 0.604 nan 8.290 nan 0.000 0.444 371 F N 1.828 121.737 119.950 -0.068 0.000 2.496 371 F HA 0.371 4.897 4.527 -0.001 0.000 0.341 371 F C -0.482 175.267 175.800 -0.084 0.000 1.134 371 F CA -0.254 57.687 58.000 -0.100 0.000 0.968 371 F CB 0.761 39.719 39.000 -0.070 0.000 1.205 371 F HN 0.689 nan 8.300 nan 0.000 0.436 372 D N 3.398 123.548 120.400 -0.417 0.000 2.848 372 D HA -0.209 4.430 4.640 -0.003 0.000 0.245 372 D C 0.887 177.097 176.300 -0.150 0.000 1.122 372 D CA 1.008 54.846 54.000 -0.269 0.000 0.769 372 D CB -0.732 40.001 40.800 -0.112 0.000 1.025 372 D HN 0.613 nan 8.370 nan 0.000 0.423 373 S N 0.736 116.338 115.700 -0.164 0.000 2.447 373 S HA -0.196 4.272 4.470 -0.003 0.000 0.233 373 S C 1.849 176.348 174.600 -0.169 0.000 1.006 373 S CA 1.293 59.413 58.200 -0.134 0.000 0.957 373 S CB 0.069 63.195 63.200 -0.123 0.000 0.773 373 S HN 0.542 nan 8.310 nan 0.000 0.507 374 K N 1.892 122.182 120.400 -0.183 0.000 2.057 374 K HA -0.102 4.217 4.320 -0.003 0.000 0.207 374 K C 2.506 178.853 176.600 -0.421 0.000 1.049 374 K CA 1.215 57.380 56.287 -0.204 0.000 0.931 374 K CB -0.247 32.187 32.500 -0.110 0.000 0.714 374 K HN 0.458 nan 8.250 nan 0.000 0.440 375 R N 0.193 120.382 120.500 -0.520 0.000 2.083 375 R HA -0.153 4.186 4.340 -0.003 0.000 0.237 375 R C 2.093 178.050 176.300 -0.572 0.000 1.137 375 R CA 1.650 57.194 56.100 -0.926 0.000 0.951 375 R CB -0.426 29.634 30.300 -0.401 0.000 0.851 375 R HN 0.279 nan 8.270 nan 0.000 0.434 376 A N 0.679 123.329 122.820 -0.283 0.000 1.898 376 A HA -0.015 4.304 4.320 -0.003 0.000 0.216 376 A C 2.400 179.889 177.584 -0.157 0.000 1.181 376 A CA 1.475 53.417 52.037 -0.158 0.000 0.620 376 A CB -0.772 18.180 19.000 -0.080 0.000 0.819 376 A HN 0.570 nan 8.150 nan 0.000 0.442 377 A N -0.489 122.220 122.820 -0.185 0.000 1.902 377 A HA -0.025 4.294 4.320 -0.003 0.000 0.217 377 A C 2.236 179.717 177.584 -0.172 0.000 1.181 377 A CA 1.910 53.847 52.037 -0.166 0.000 0.623 377 A CB -0.926 17.980 19.000 -0.157 0.000 0.818 377 A HN 0.387 nan 8.150 nan 0.000 0.443 378 V N -0.245 119.559 119.914 -0.183 0.000 2.307 378 V HA -0.198 3.920 4.120 -0.003 0.000 0.245 378 V C 3.055 179.235 176.094 0.143 0.000 1.045 378 V CA 1.807 64.087 62.300 -0.033 0.000 1.024 378 V CB -1.245 30.613 31.823 0.057 0.000 0.651 378 V HN 0.610 nan 8.190 nan 0.000 0.449 379 A N -0.279 122.569 122.820 0.047 0.000 1.940 379 A HA -0.173 4.145 4.320 -0.003 0.000 0.219 379 A C 2.218 179.878 177.584 0.126 0.000 1.176 379 A CA 1.819 53.938 52.037 0.136 0.000 0.631 379 A CB -0.522 18.493 19.000 0.024 0.000 0.814 379 A HN 0.515 nan 8.150 nan 0.000 0.446 380 L N -1.084 120.147 121.223 0.013 0.000 2.109 380 L HA -0.142 4.197 4.340 -0.003 0.000 0.207 380 L C 2.534 179.356 176.870 -0.081 0.000 1.086 380 L CA 1.356 56.186 54.840 -0.017 0.000 0.760 380 L CB -0.375 41.651 42.059 -0.056 0.000 0.910 380 L HN 0.344 nan 8.230 nan 0.000 0.437 381 K N -0.576 119.684 120.400 -0.234 0.000 2.103 381 K HA -0.216 4.103 4.320 -0.003 0.000 0.207 381 K C 1.878 178.203 176.600 -0.459 0.000 1.048 381 K CA 1.772 57.687 56.287 -0.619 0.000 0.930 381 K CB -0.250 31.460 32.500 -1.317 0.000 0.716 381 K HN 0.276 nan 8.250 nan 0.000 0.444 382 W N 1.261 122.496 121.300 -0.109 0.000 2.525 382 W HA -0.087 4.571 4.660 -0.003 0.000 0.259 382 W C 1.409 177.977 176.519 0.082 0.000 1.253 382 W CA 0.726 58.173 57.345 0.171 0.000 1.262 382 W CB 0.195 29.767 29.460 0.187 0.000 1.122 382 W HN -0.044 nan 8.180 nan 0.000 0.607 383 K N -0.408 120.112 120.400 0.199 0.000 2.372 383 K HA 0.253 4.571 4.320 -0.003 0.000 0.200 383 K C 1.255 177.892 176.600 0.062 0.000 1.022 383 K CA 0.500 56.864 56.287 0.128 0.000 1.125 383 K CB 0.395 32.955 32.500 0.099 0.000 0.855 383 K HN 0.026 nan 8.250 nan 0.000 0.524 384 G N 1.981 110.790 108.800 0.016 0.000 2.160 384 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.251 384 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.251 384 G C -0.037 174.840 174.900 -0.039 0.000 1.008 384 G CA 0.040 45.129 45.100 -0.018 0.000 0.724 384 G HN 0.277 nan 8.290 nan 0.000 0.514 385 I N 0.189 120.724 120.570 -0.057 0.000 2.433 385 I HA 0.387 4.556 4.170 -0.003 0.000 0.292 385 I C 0.293 176.348 176.117 -0.104 0.000 1.001 385 I CA -0.788 60.480 61.300 -0.055 0.000 1.119 385 I CB 1.873 39.865 38.000 -0.012 0.000 1.289 385 I HN 0.206 nan 8.210 nan 0.000 0.438 386 E N 6.063 126.200 120.200 -0.105 0.000 2.249 386 E HA 0.377 4.725 4.350 -0.003 0.000 0.280 386 E C -1.522 174.994 176.600 -0.140 0.000 1.016 386 E CA -0.822 55.499 56.400 -0.131 0.000 0.830 386 E CB 1.646 31.276 29.700 -0.116 0.000 1.081 386 E HN 0.379 nan 8.360 nan 0.000 0.395 387 L N 5.880 127.011 121.223 -0.153 0.000 2.298 387 L HA 0.434 4.773 4.340 -0.003 0.000 0.284 387 L C -1.524 175.241 176.870 -0.175 0.000 1.013 387 L CA -0.267 54.471 54.840 -0.171 0.000 0.824 387 L CB 0.691 42.659 42.059 -0.151 0.000 1.221 387 L HN 0.682 nan 8.230 nan 0.000 0.418 388 C N 2.253 121.427 119.300 -0.211 0.000 3.044 388 C HA 0.840 5.299 4.460 -0.003 0.000 0.315 388 C C 1.123 175.976 174.990 -0.228 0.000 1.320 388 C CA -0.029 58.876 59.018 -0.189 0.000 1.582 388 C CB 1.401 29.040 27.740 -0.168 0.000 2.039 388 C HN 1.097 nan 8.230 nan 0.000 0.466 389 G N 0.307 109.001 108.800 -0.175 0.000 2.143 389 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.249 389 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.249 389 G C -0.108 174.712 174.900 -0.134 0.000 0.981 389 G CA 0.281 45.279 45.100 -0.170 0.000 0.665 389 G HN 0.875 nan 8.290 nan 0.000 0.528 390 V N 2.126 121.971 119.914 -0.115 0.000 2.403 390 V HA 0.374 4.492 4.120 -0.003 0.000 0.265 390 V C 1.577 177.654 176.094 -0.030 0.000 1.034 390 V CA 1.043 63.300 62.300 -0.072 0.000 1.036 390 V CB 0.995 32.768 31.823 -0.084 0.000 1.032 390 V HN 0.808 nan 8.190 nan 0.000 0.478 391 S N 4.009 119.722 115.700 0.021 0.000 2.511 391 S HA 0.266 4.734 4.470 -0.003 0.000 0.214 391 S C -0.089 174.607 174.600 0.160 0.000 0.997 391 S CA -0.119 58.118 58.200 0.061 0.000 0.908 391 S CB 0.136 63.369 63.200 0.055 0.000 0.803 391 S HN 0.553 nan 8.310 nan 0.000 0.504 392 F N 1.771 121.705 119.950 -0.027 0.000 2.630 392 F HA 0.515 5.040 4.527 -0.002 0.000 0.325 392 F C -2.088 173.690 175.800 -0.037 0.000 1.184 392 F CA -1.029 56.956 58.000 -0.025 0.000 1.011 392 F CB 1.717 40.706 39.000 -0.017 0.000 1.268 392 F HN -0.038 nan 8.300 nan 0.000 0.480 393 D N 6.266 126.208 120.400 -0.763 0.000 2.453 393 D HA 0.154 4.792 4.640 -0.003 0.000 0.238 393 D C 0.656 176.368 176.300 -0.980 0.000 1.088 393 D CA -0.290 53.323 54.000 -0.644 0.000 0.854 393 D CB 1.707 42.272 40.800 -0.392 0.000 1.076 393 D HN 0.688 nan 8.370 nan 0.000 0.533 394 L N 5.228 125.942 121.223 -0.847 0.000 2.127 394 L HA -0.113 4.225 4.340 -0.003 0.000 0.211 394 L C 1.845 178.423 176.870 -0.487 0.000 1.089 394 L CA 1.489 55.953 54.840 -0.626 0.000 0.757 394 L CB -0.580 41.410 42.059 -0.114 0.000 0.899 394 L HN 0.527 nan 8.230 nan 0.000 0.434 395 L N -0.930 119.829 121.223 -0.772 0.000 2.017 395 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 395 L C 2.249 178.908 176.870 -0.353 0.000 1.073 395 L CA 1.876 56.192 54.840 -0.872 0.000 0.745 395 L CB -0.607 40.661 42.059 -1.318 0.000 0.894 395 L HN 0.282 nan 8.230 nan 0.000 0.432 396 L N -0.653 120.374 121.223 -0.326 0.000 2.141 396 L HA -0.117 4.221 4.340 -0.003 0.000 0.209 396 L C 2.669 179.534 176.870 -0.008 0.000 1.094 396 L CA 0.954 55.726 54.840 -0.112 0.000 0.763 396 L CB -0.975 40.998 42.059 -0.144 0.000 0.908 396 L HN 0.394 nan 8.230 nan 0.000 0.437 397 A N 0.312 123.057 122.820 -0.125 0.000 1.877 397 A HA -0.149 4.169 4.320 -0.003 0.000 0.216 397 A C 2.563 180.295 177.584 0.247 0.000 1.186 397 A CA 1.710 53.786 52.037 0.065 0.000 0.620 397 A CB -0.696 18.336 19.000 0.053 0.000 0.822 397 A HN 0.372 nan 8.150 nan 0.000 0.443 398 A N -1.455 121.500 122.820 0.226 0.000 1.902 398 A HA -0.123 4.196 4.320 -0.003 0.000 0.217 398 A C 2.150 179.899 177.584 0.275 0.000 1.181 398 A CA 1.760 54.023 52.037 0.377 0.000 0.623 398 A CB -0.880 18.310 19.000 0.317 0.000 0.818 398 A HN 0.746 nan 8.150 nan 0.000 0.443 399 Y N 0.666 121.012 120.300 0.077 0.000 2.128 399 Y HA -0.201 4.347 4.550 -0.003 0.000 0.284 399 Y C 1.951 177.895 175.900 0.073 0.000 1.154 399 Y CA 1.865 60.001 58.100 0.060 0.000 1.149 399 Y CB -0.420 38.044 38.460 0.007 0.000 0.976 399 Y HN 0.222 nan 8.280 nan 0.000 0.505 400 L N -0.709 120.506 121.223 -0.014 0.000 2.056 400 L HA -0.239 4.099 4.340 -0.003 0.000 0.207 400 L C 2.507 179.343 176.870 -0.058 0.000 1.078 400 L CA 1.190 55.964 54.840 -0.110 0.000 0.749 400 L CB -0.650 41.415 42.059 0.011 0.000 0.901 400 L HN 0.289 nan 8.230 nan 0.000 0.433 401 L N -0.930 120.323 121.223 0.049 0.000 2.046 401 L HA -0.110 4.228 4.340 -0.003 0.000 0.208 401 L C 0.369 177.304 176.870 0.109 0.000 1.077 401 L CA 1.009 55.889 54.840 0.066 0.000 0.747 401 L CB -0.080 42.032 42.059 0.088 0.000 0.896 401 L HN 0.262 nan 8.230 nan 0.000 0.432 402 D N -2.413 118.047 120.400 0.099 0.000 2.312 402 D HA 0.146 4.785 4.640 -0.003 0.000 0.229 402 D C -2.150 174.209 176.300 0.098 0.000 1.337 402 D CA -1.186 52.901 54.000 0.145 0.000 0.964 402 D CB 1.301 42.185 40.800 0.140 0.000 1.456 402 D HN -0.249 nan 8.370 nan 0.000 0.547 403 P HA -0.032 nan 4.420 nan 0.000 0.219 403 P C 1.149 178.540 177.300 0.152 0.000 1.146 403 P CA 1.010 64.145 63.100 0.059 0.000 0.808 403 P CB 0.331 31.985 31.700 -0.077 0.000 0.779 404 A N -0.456 122.440 122.820 0.128 0.000 2.121 404 A HA -0.192 4.127 4.320 -0.003 0.000 0.218 404 A C 2.066 179.715 177.584 0.109 0.000 1.154 404 A CA 1.186 53.294 52.037 0.118 0.000 0.679 404 A CB -0.929 18.140 19.000 0.116 0.000 0.795 404 A HN 0.096 nan 8.150 nan 0.000 0.458 405 Q N -1.063 118.809 119.800 0.120 0.000 2.364 405 Q HA 0.008 4.347 4.340 -0.003 0.000 0.207 405 Q C 1.413 177.488 176.000 0.125 0.000 0.970 405 Q CA 0.827 56.699 55.803 0.113 0.000 0.888 405 Q CB -0.636 28.178 28.738 0.127 0.000 0.951 405 Q HN 0.958 nan 8.270 nan 0.000 0.469 406 G N 0.783 109.670 108.800 0.145 0.000 2.225 406 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.267 406 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.267 406 G C 0.178 175.171 174.900 0.154 0.000 1.024 406 G CA 0.354 45.538 45.100 0.140 0.000 0.784 406 G HN 0.246 nan 8.290 nan 0.000 0.507 407 V N 1.353 121.379 119.914 0.187 0.000 2.441 407 V HA 0.209 4.328 4.120 -0.003 0.000 0.279 407 V C 1.189 177.439 176.094 0.259 0.000 0.990 407 V CA 1.464 63.898 62.300 0.224 0.000 1.116 407 V CB 0.496 32.480 31.823 0.267 0.000 0.977 407 V HN 0.661 nan 8.190 nan 0.000 0.470 408 D N 1.648 122.196 120.400 0.247 0.000 2.513 408 D HA 0.182 4.821 4.640 -0.003 0.000 0.222 408 D C -0.049 176.440 176.300 0.314 0.000 1.210 408 D CA -0.255 53.914 54.000 0.282 0.000 0.825 408 D CB 0.400 41.305 40.800 0.174 0.000 1.037 408 D HN 0.628 nan 8.370 nan 0.000 0.506 409 D N -1.703 118.803 120.400 0.177 0.000 2.599 409 D HA 0.081 4.720 4.640 -0.003 0.000 0.252 409 D C 0.830 176.738 176.300 -0.653 0.000 1.232 409 D CA -0.915 52.922 54.000 -0.271 0.000 0.819 409 D CB 1.243 41.995 40.800 -0.080 0.000 1.401 409 D HN -0.217 nan 8.370 nan 0.000 0.429 410 V N 0.694 120.007 119.914 -1.002 0.000 2.392 410 V HA -0.183 3.935 4.120 -0.003 0.000 0.249 410 V C 2.561 178.529 176.094 -0.210 0.000 1.059 410 V CA 2.707 64.594 62.300 -0.689 0.000 1.051 410 V CB -1.094 30.423 31.823 -0.509 0.000 0.658 410 V HN 0.787 nan 8.190 nan 0.000 0.455 411 A N -0.038 122.719 122.820 -0.105 0.000 1.902 411 A HA -0.123 4.195 4.320 -0.003 0.000 0.217 411 A C 2.432 180.055 177.584 0.065 0.000 1.181 411 A CA 2.068 54.121 52.037 0.026 0.000 0.623 411 A CB -0.735 18.293 19.000 0.047 0.000 0.818 411 A HN 0.577 nan 8.150 nan 0.000 0.443 412 A N -0.245 122.608 122.820 0.055 0.000 1.933 412 A HA 0.186 4.504 4.320 -0.003 0.000 0.218 412 A C 2.481 180.164 177.584 0.164 0.000 1.175 412 A CA 2.012 54.115 52.037 0.109 0.000 0.628 412 A CB -0.914 18.158 19.000 0.121 0.000 0.814 412 A HN 1.006 nan 8.150 nan 0.000 0.444 413 A N -0.127 122.799 122.820 0.176 0.000 1.873 413 A HA 0.213 4.532 4.320 -0.003 0.000 0.215 413 A C 2.507 180.285 177.584 0.322 0.000 1.186 413 A CA 1.923 54.121 52.037 0.268 0.000 0.616 413 A CB -1.032 18.073 19.000 0.175 0.000 0.823 413 A HN 1.040 nan 8.150 nan 0.000 0.442 414 A N -0.274 122.664 122.820 0.196 0.000 1.940 414 A HA -0.190 4.128 4.320 -0.003 0.000 0.219 414 A C 2.107 179.857 177.584 0.278 0.000 1.176 414 A CA 2.001 54.181 52.037 0.238 0.000 0.631 414 A CB -0.474 18.657 19.000 0.218 0.000 0.814 414 A HN 0.530 nan 8.150 nan 0.000 0.446 415 K N -0.945 119.583 120.400 0.213 0.000 2.211 415 K HA -0.081 4.237 4.320 -0.003 0.000 0.204 415 K C 1.883 178.572 176.600 0.148 0.000 1.047 415 K CA 1.459 57.844 56.287 0.163 0.000 0.935 415 K CB -0.241 32.331 32.500 0.120 0.000 0.728 415 K HN 0.537 nan 8.250 nan 0.000 0.452 416 M N 0.224 119.933 119.600 0.182 0.000 2.358 416 M HA -0.118 4.360 4.480 -0.003 0.000 0.264 416 M C 0.666 177.002 176.300 0.061 0.000 1.064 416 M CA 1.298 56.669 55.300 0.118 0.000 1.093 416 M CB 0.338 33.036 32.600 0.163 0.000 1.401 416 M HN -0.136 nan 8.290 nan 0.000 0.440 417 K N 0.365 120.846 120.400 0.134 0.000 2.726 417 K HA 0.224 4.542 4.320 -0.003 0.000 0.209 417 K C -0.207 176.478 176.600 0.142 0.000 1.082 417 K CA 0.021 56.368 56.287 0.100 0.000 1.081 417 K CB 0.692 33.274 32.500 0.137 0.000 0.830 417 K HN 0.107 nan 8.250 nan 0.000 0.470 418 Q N -0.853 119.020 119.800 0.122 0.000 2.480 418 Q HA -0.251 4.088 4.340 -0.003 0.000 0.265 418 Q C -0.812 175.272 176.000 0.141 0.000 1.072 418 Q CA 0.963 56.827 55.803 0.103 0.000 1.018 418 Q CB -2.608 26.167 28.738 0.062 0.000 1.433 418 Q HN 0.441 nan 8.270 nan 0.000 0.513 419 Y N -0.007 120.335 120.300 0.070 0.000 2.342 419 Y HA 0.420 4.971 4.550 0.002 0.000 0.338 419 Y C 0.516 176.453 175.900 0.063 0.000 0.965 419 Y CA -0.598 57.545 58.100 0.071 0.000 1.159 419 Y CB 0.921 39.439 38.460 0.097 0.000 1.157 419 Y HN 0.087 nan 8.280 nan 0.000 0.486 420 E N 3.593 123.731 120.200 -0.104 0.000 2.876 420 E HA 0.267 4.616 4.350 -0.003 0.000 0.208 420 E C 0.197 176.742 176.600 -0.092 0.000 0.981 420 E CA -0.104 56.287 56.400 -0.015 0.000 1.174 420 E CB 0.764 30.458 29.700 -0.011 0.000 1.047 420 E HN 0.642 nan 8.360 nan 0.000 0.477 421 A N 1.281 123.921 122.820 -0.300 0.000 2.648 421 A HA 0.305 4.624 4.320 -0.003 0.000 0.269 421 A C -0.028 177.600 177.584 0.073 0.000 1.392 421 A CA 0.036 51.965 52.037 -0.180 0.000 1.019 421 A CB 0.080 18.863 19.000 -0.362 0.000 1.009 421 A HN 0.110 nan 8.150 nan 0.000 0.565 422 V N -0.359 119.630 119.914 0.124 0.000 3.000 422 V HA 0.457 4.576 4.120 -0.003 0.000 0.300 422 V C -0.976 175.187 176.094 0.115 0.000 1.251 422 V CA -0.985 61.407 62.300 0.154 0.000 0.972 422 V CB 2.012 33.953 31.823 0.196 0.000 1.065 422 V HN 0.672 nan 8.190 nan 0.000 0.431 423 R N 5.157 125.732 120.500 0.125 0.000 2.500 423 R HA 0.564 4.903 4.340 -0.003 0.000 0.277 423 R C -2.579 173.766 176.300 0.074 0.000 1.026 423 R CA -1.668 54.461 56.100 0.049 0.000 1.058 423 R CB 0.920 31.181 30.300 -0.064 0.000 1.078 423 R HN 0.484 nan 8.270 nan 0.000 0.509 424 P HA 0.007 nan 4.420 nan 0.000 0.271 424 P C -0.271 177.021 177.300 -0.014 0.000 1.218 424 P CA -0.114 62.999 63.100 0.023 0.000 0.780 424 P CB 0.627 32.335 31.700 0.012 0.000 0.901 425 D N 1.612 122.054 120.400 0.070 0.000 2.149 425 D HA -0.180 4.459 4.640 -0.003 0.000 0.198 425 D C 1.422 177.749 176.300 0.045 0.000 0.990 425 D CA 1.478 55.550 54.000 0.120 0.000 0.839 425 D CB -0.090 40.894 40.800 0.307 0.000 0.948 425 D HN 0.560 nan 8.370 nan 0.000 0.460 426 E N 0.443 120.676 120.200 0.055 0.000 2.153 426 E HA -0.113 4.236 4.350 -0.003 0.000 0.194 426 E C 2.048 178.630 176.600 -0.030 0.000 0.988 426 E CA 0.816 57.243 56.400 0.045 0.000 0.811 426 E CB -0.015 29.711 29.700 0.044 0.000 0.746 426 E HN 0.206 nan 8.360 nan 0.000 0.466 427 A N 0.905 123.673 122.820 -0.087 0.000 1.969 427 A HA -0.089 4.229 4.320 -0.003 0.000 0.218 427 A C 2.417 179.876 177.584 -0.208 0.000 1.169 427 A CA 0.922 52.888 52.037 -0.120 0.000 0.635 427 A CB -0.197 18.735 19.000 -0.113 0.000 0.810 427 A HN 0.095 nan 8.150 nan 0.000 0.445 428 V N -2.060 117.626 119.914 -0.381 0.000 2.500 428 V HA -0.113 4.005 4.120 -0.003 0.000 0.243 428 V C 2.033 177.843 176.094 -0.474 0.000 1.039 428 V CA 1.321 63.268 62.300 -0.588 0.000 1.053 428 V CB -0.852 30.261 31.823 -1.184 0.000 0.695 428 V HN 0.632 nan 8.190 nan 0.000 0.463 429 Y N 0.766 121.011 120.300 -0.092 0.000 2.500 429 Y HA 0.528 5.077 4.550 -0.001 0.000 0.270 429 Y C 1.494 177.379 175.900 -0.026 0.000 1.134 429 Y CA 0.155 58.232 58.100 -0.039 0.000 1.293 429 Y CB -0.393 38.062 38.460 -0.008 0.000 1.063 429 Y HN 0.334 nan 8.280 nan 0.000 0.534 430 G N 0.874 109.721 108.800 0.078 0.000 2.760 430 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.246 430 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.246 430 G C -0.782 174.157 174.900 0.066 0.000 1.359 430 G CA -0.415 44.716 45.100 0.051 0.000 0.861 430 G HN 0.240 nan 8.290 nan 0.000 0.541 431 K N -0.287 120.138 120.400 0.043 0.000 2.435 431 K HA 0.628 4.946 4.320 -0.003 0.000 0.251 431 K C 1.168 177.785 176.600 0.029 0.000 0.954 431 K CA 0.542 56.852 56.287 0.039 0.000 0.820 431 K CB 1.458 33.977 32.500 0.032 0.000 1.292 431 K HN 2.551 nan 8.250 nan 0.000 0.436 432 G N 1.593 110.408 108.800 0.025 0.000 2.611 432 G HA2 -0.433 3.525 3.960 -0.003 0.000 0.301 432 G HA3 -0.433 3.525 3.960 -0.003 0.000 0.301 432 G C 0.878 175.786 174.900 0.014 0.000 1.233 432 G CA 0.645 45.755 45.100 0.017 0.000 0.993 432 G HN 0.898 nan 8.290 nan 0.000 0.553 433 A N -1.041 121.786 122.820 0.011 0.000 2.070 433 A HA 0.088 4.406 4.320 -0.003 0.000 0.220 433 A C 2.054 179.645 177.584 0.012 0.000 1.159 433 A CA 2.459 54.501 52.037 0.009 0.000 0.656 433 A CB -0.255 18.749 19.000 0.007 0.000 0.800 433 A HN 0.451 nan 8.150 nan 0.000 0.453 434 K N -0.322 120.088 120.400 0.016 0.000 2.410 434 K HA 0.128 4.446 4.320 -0.003 0.000 0.200 434 K C 0.444 177.062 176.600 0.030 0.000 1.023 434 K CA -0.140 56.159 56.287 0.019 0.000 1.149 434 K CB -0.071 32.439 32.500 0.015 0.000 0.859 434 K HN 0.487 nan 8.250 nan 0.000 0.514 435 R N 1.012 121.532 120.500 0.034 0.000 2.489 435 R HA 0.284 4.622 4.340 -0.003 0.000 0.287 435 R C -0.718 175.614 176.300 0.052 0.000 1.053 435 R CA 0.188 56.320 56.100 0.053 0.000 1.036 435 R CB 0.391 30.714 30.300 0.039 0.000 0.966 435 R HN 0.117 nan 8.270 nan 0.000 0.432 436 A N 3.053 125.928 122.820 0.091 0.000 2.597 436 A HA 0.342 4.661 4.320 -0.003 0.000 0.292 436 A C -1.478 176.207 177.584 0.168 0.000 1.057 436 A CA -0.816 51.272 52.037 0.085 0.000 0.674 436 A CB 1.320 20.355 19.000 0.058 0.000 1.278 436 A HN 0.444 nan 8.150 nan 0.000 0.416 437 V N 3.550 123.546 119.914 0.136 0.000 2.455 437 V HA 0.406 4.525 4.120 -0.003 0.000 0.273 437 V C -1.342 174.841 176.094 0.149 0.000 1.045 437 V CA -0.630 61.795 62.300 0.209 0.000 0.976 437 V CB 0.492 32.391 31.823 0.126 0.000 0.993 437 V HN 0.868 nan 8.190 nan 0.000 0.475 438 P HA 0.245 nan 4.420 nan 0.000 0.275 438 P C -0.531 176.795 177.300 0.044 0.000 1.266 438 P CA -0.607 62.524 63.100 0.051 0.000 0.793 438 P CB 0.736 32.428 31.700 -0.013 0.000 1.074 439 D N 0.107 120.516 120.400 0.015 0.000 2.378 439 D HA -0.050 4.588 4.640 -0.003 0.000 0.238 439 D C 1.334 177.628 176.300 -0.009 0.000 1.180 439 D CA 0.061 54.067 54.000 0.009 0.000 0.895 439 D CB 0.618 41.417 40.800 -0.001 0.000 1.192 439 D HN 0.518 nan 8.370 nan 0.000 0.438 440 E N 1.058 121.251 120.200 -0.011 0.000 2.108 440 E HA -0.211 4.137 4.350 -0.003 0.000 0.203 440 E C -0.933 175.575 176.600 -0.153 0.000 1.022 440 E CA 1.434 57.791 56.400 -0.071 0.000 0.823 440 E CB -0.401 29.282 29.700 -0.028 0.000 0.744 440 E HN 0.272 nan 8.360 nan 0.000 0.456 441 P HA -0.175 nan 4.420 nan 0.000 0.215 441 P C 1.479 178.746 177.300 -0.055 0.000 1.157 441 P CA 1.290 64.356 63.100 -0.056 0.000 0.874 441 P CB 0.037 31.720 31.700 -0.029 0.000 0.790 442 V N -0.730 119.149 119.914 -0.057 0.000 2.358 442 V HA -0.190 3.928 4.120 -0.003 0.000 0.246 442 V C 2.397 178.447 176.094 -0.074 0.000 1.047 442 V CA 1.449 63.713 62.300 -0.060 0.000 1.035 442 V CB -1.253 30.529 31.823 -0.068 0.000 0.658 442 V HN 0.041 nan 8.190 nan 0.000 0.452 443 L N 1.063 122.241 121.223 -0.075 0.000 2.017 443 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 443 L C 2.461 179.252 176.870 -0.132 0.000 1.073 443 L CA 2.445 57.271 54.840 -0.025 0.000 0.745 443 L CB -0.968 41.120 42.059 0.048 0.000 0.894 443 L HN 0.214 nan 8.230 nan 0.000 0.432 444 A N -0.755 121.798 122.820 -0.444 0.000 1.883 444 A HA -0.296 4.023 4.320 -0.003 0.000 0.217 444 A C 2.350 179.587 177.584 -0.578 0.000 1.186 444 A CA 1.934 53.459 52.037 -0.854 0.000 0.624 444 A CB -0.842 17.479 19.000 -1.130 0.000 0.822 444 A HN 0.646 nan 8.150 nan 0.000 0.444 445 E N -1.397 118.633 120.200 -0.284 0.000 2.110 445 E HA -0.285 4.064 4.350 -0.003 0.000 0.193 445 E C 1.912 178.449 176.600 -0.105 0.000 0.988 445 E CA 1.371 57.672 56.400 -0.166 0.000 0.804 445 E CB -0.229 29.524 29.700 0.088 0.000 0.745 445 E HN 0.779 nan 8.360 nan 0.000 0.458 446 H N 0.682 119.660 119.070 -0.154 0.000 2.321 446 H HA -0.070 4.483 4.556 -0.004 0.000 0.300 446 H C 1.997 177.279 175.328 -0.077 0.000 1.087 446 H CA 1.913 57.893 56.048 -0.113 0.000 1.319 446 H CB -0.304 29.368 29.762 -0.150 0.000 1.379 446 H HN 0.153 nan 8.280 nan 0.000 0.501 447 L N -0.615 120.517 121.223 -0.151 0.000 2.083 447 L HA -0.133 4.205 4.340 -0.003 0.000 0.209 447 L C 2.541 179.326 176.870 -0.141 0.000 1.083 447 L CA 1.019 55.775 54.840 -0.140 0.000 0.752 447 L CB -0.509 41.595 42.059 0.075 0.000 0.899 447 L HN 0.202 nan 8.230 nan 0.000 0.433 448 V N -0.101 119.687 119.914 -0.209 0.000 2.358 448 V HA -0.227 3.892 4.120 -0.003 0.000 0.246 448 V C 2.617 178.646 176.094 -0.109 0.000 1.047 448 V CA 1.574 63.742 62.300 -0.219 0.000 1.035 448 V CB -0.559 30.962 31.823 -0.504 0.000 0.658 448 V HN 0.400 nan 8.190 nan 0.000 0.452 449 R N -0.137 120.310 120.500 -0.088 0.000 2.120 449 R HA -0.113 4.226 4.340 -0.003 0.000 0.234 449 R C 2.393 178.688 176.300 -0.008 0.000 1.123 449 R CA 1.143 57.247 56.100 0.007 0.000 0.975 449 R CB -0.206 30.126 30.300 0.053 0.000 0.866 449 R HN 0.499 nan 8.270 nan 0.000 0.446 450 K N 0.087 120.414 120.400 -0.121 0.000 2.062 450 K HA -0.033 4.285 4.320 -0.003 0.000 0.205 450 K C 2.135 178.707 176.600 -0.046 0.000 1.051 450 K CA 1.215 57.422 56.287 -0.133 0.000 0.941 450 K CB -0.075 32.269 32.500 -0.260 0.000 0.719 450 K HN 0.111 nan 8.250 nan 0.000 0.440 451 A N 1.686 124.493 122.820 -0.022 0.000 1.933 451 A HA -0.103 4.216 4.320 -0.003 0.000 0.218 451 A C 2.382 180.017 177.584 0.084 0.000 1.175 451 A CA 1.806 53.868 52.037 0.043 0.000 0.628 451 A CB -0.570 18.447 19.000 0.028 0.000 0.814 451 A HN 0.325 nan 8.150 nan 0.000 0.444 452 A N -0.068 122.788 122.820 0.060 0.000 1.902 452 A HA 0.156 4.475 4.320 -0.003 0.000 0.217 452 A C 2.514 180.165 177.584 0.111 0.000 1.181 452 A CA 2.103 54.214 52.037 0.123 0.000 0.623 452 A CB -1.034 18.046 19.000 0.132 0.000 0.818 452 A HN 1.040 nan 8.150 nan 0.000 0.443 453 A N 0.002 122.814 122.820 -0.015 0.000 1.877 453 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 453 A C 2.125 179.592 177.584 -0.195 0.000 1.186 453 A CA 1.554 53.383 52.037 -0.347 0.000 0.620 453 A CB -0.648 18.186 19.000 -0.276 0.000 0.822 453 A HN 0.500 nan 8.150 nan 0.000 0.443 454 I N -1.745 118.818 120.570 -0.012 0.000 2.208 454 I HA -0.302 3.867 4.170 -0.003 0.000 0.245 454 I C 2.536 178.738 176.117 0.141 0.000 1.097 454 I CA 1.512 62.867 61.300 0.092 0.000 1.363 454 I CB -0.366 37.735 38.000 0.168 0.000 1.051 454 I HN 0.714 nan 8.210 nan 0.000 0.413 455 W N 2.088 123.373 121.300 -0.025 0.000 2.335 455 W HA -0.295 4.361 4.660 -0.007 0.000 0.311 455 W C 2.414 178.903 176.519 -0.050 0.000 1.213 455 W CA 2.106 59.441 57.345 -0.017 0.000 1.274 455 W CB 0.006 29.471 29.460 0.009 0.000 1.148 455 W HN 0.170 nan 8.180 nan 0.000 0.498 456 E N 0.511 120.721 120.200 0.017 0.000 2.112 456 E HA -0.135 4.213 4.350 -0.003 0.000 0.190 456 E C 2.207 178.734 176.600 -0.121 0.000 0.979 456 E CA 1.365 57.713 56.400 -0.088 0.000 0.814 456 E CB -0.816 28.877 29.700 -0.010 0.000 0.762 456 E HN 0.323 nan 8.360 nan 0.000 0.460 457 L N 0.466 121.620 121.223 -0.116 0.000 2.395 457 L HA 0.064 4.402 4.340 -0.003 0.000 0.218 457 L C 2.420 179.300 176.870 0.017 0.000 1.130 457 L CA 0.688 55.541 54.840 0.021 0.000 0.826 457 L CB -0.352 41.715 42.059 0.014 0.000 0.941 457 L HN 0.246 nan 8.230 nan 0.000 0.451 458 E N 0.953 121.008 120.200 -0.242 0.000 2.049 458 E HA -0.326 4.022 4.350 -0.003 0.000 0.198 458 E C 2.292 178.593 176.600 -0.498 0.000 1.007 458 E CA 1.639 57.604 56.400 -0.725 0.000 0.809 458 E CB 0.089 29.312 29.700 -0.795 0.000 0.749 458 E HN 0.176 nan 8.360 nan 0.000 0.450 459 R N 0.495 120.807 120.500 -0.314 0.000 2.080 459 R HA -0.083 4.255 4.340 -0.003 0.000 0.236 459 R C -0.885 175.364 176.300 -0.086 0.000 1.137 459 R CA 1.999 57.978 56.100 -0.201 0.000 0.943 459 R CB -1.478 28.714 30.300 -0.181 0.000 0.846 459 R HN 0.242 nan 8.270 nan 0.000 0.431 460 P HA -0.082 nan 4.420 nan 0.000 0.215 460 P C 0.978 178.268 177.300 -0.017 0.000 1.153 460 P CA 1.285 64.379 63.100 -0.010 0.000 0.853 460 P CB -0.152 31.562 31.700 0.023 0.000 0.788 461 F N -1.036 118.907 119.950 -0.012 0.000 2.146 461 F HA -0.100 4.424 4.527 -0.005 0.000 0.298 461 F C 2.254 178.099 175.800 0.074 0.000 1.096 461 F CA 1.263 59.313 58.000 0.084 0.000 1.275 461 F CB -1.163 37.992 39.000 0.259 0.000 1.008 461 F HN -0.207 nan 8.300 nan 0.000 0.480 462 L N -0.549 120.770 121.223 0.160 0.000 2.093 462 L HA -0.215 4.124 4.340 -0.003 0.000 0.208 462 L C 2.000 178.893 176.870 0.038 0.000 1.085 462 L CA 1.077 55.972 54.840 0.092 0.000 0.755 462 L CB -0.635 41.404 42.059 -0.033 0.000 0.904 462 L HN 0.064 nan 8.230 nan 0.000 0.435 463 D N -0.157 120.241 120.400 -0.003 0.000 2.117 463 D HA -0.221 4.417 4.640 -0.003 0.000 0.197 463 D C 2.031 178.318 176.300 -0.022 0.000 0.987 463 D CA 1.169 55.157 54.000 -0.020 0.000 0.829 463 D CB 0.034 40.811 40.800 -0.038 0.000 0.961 463 D HN 0.363 nan 8.370 nan 0.000 0.460 464 E N 0.175 120.351 120.200 -0.041 0.000 2.106 464 E HA -0.099 4.250 4.350 -0.003 0.000 0.192 464 E C 2.296 178.885 176.600 -0.019 0.000 0.984 464 E CA 0.315 56.681 56.400 -0.057 0.000 0.806 464 E CB -0.023 29.599 29.700 -0.131 0.000 0.750 464 E HN 0.188 nan 8.360 nan 0.000 0.458 465 L N 0.362 121.600 121.223 0.026 0.000 2.046 465 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 465 L C 2.799 179.689 176.870 0.034 0.000 1.077 465 L CA 1.184 56.054 54.840 0.051 0.000 0.747 465 L CB -0.326 41.800 42.059 0.112 0.000 0.896 465 L HN 0.078 nan 8.230 nan 0.000 0.432 466 R N 0.420 120.938 120.500 0.029 0.000 2.081 466 R HA -0.171 4.167 4.340 -0.003 0.000 0.235 466 R C 2.302 178.606 176.300 0.007 0.000 1.131 466 R CA 1.534 57.647 56.100 0.022 0.000 0.960 466 R CB -0.321 29.988 30.300 0.014 0.000 0.856 466 R HN 0.089 nan 8.270 nan 0.000 0.436 467 R N -0.085 120.412 120.500 -0.006 0.000 2.091 467 R HA -0.030 4.308 4.340 -0.003 0.000 0.238 467 R C 1.304 177.590 176.300 -0.023 0.000 1.136 467 R CA 1.841 57.933 56.100 -0.014 0.000 0.959 467 R CB -0.223 30.064 30.300 -0.022 0.000 0.856 467 R HN 0.257 nan 8.270 nan 0.000 0.437 468 N N 0.860 119.541 118.700 -0.031 0.000 2.521 468 N HA -0.055 4.684 4.740 -0.003 0.000 0.188 468 N C -0.636 174.842 175.510 -0.055 0.000 1.146 468 N CA 0.513 53.527 53.050 -0.060 0.000 0.893 468 N CB 0.278 38.719 38.487 -0.076 0.000 0.975 468 N HN 0.216 nan 8.380 nan 0.000 0.451 469 E N -0.528 119.665 120.200 -0.013 0.000 2.416 469 E HA -0.263 4.086 4.350 -0.003 0.000 0.249 469 E C -0.232 176.440 176.600 0.120 0.000 1.124 469 E CA 0.264 56.685 56.400 0.034 0.000 0.732 469 E CB -1.502 28.170 29.700 -0.047 0.000 1.286 469 E HN 0.536 nan 8.360 nan 0.000 0.394 470 Q N -0.650 119.199 119.800 0.081 0.000 2.164 470 Q HA -0.011 4.328 4.340 -0.003 0.000 0.226 470 Q C 1.363 177.411 176.000 0.080 0.000 0.813 470 Q CA 0.260 56.118 55.803 0.092 0.000 0.978 470 Q CB 0.512 29.283 28.738 0.054 0.000 1.149 470 Q HN 0.375 nan 8.270 nan 0.000 0.489 471 D N 1.102 121.548 120.400 0.077 0.000 2.144 471 D HA -0.212 4.427 4.640 -0.003 0.000 0.199 471 D C 1.519 177.857 176.300 0.064 0.000 0.984 471 D CA 0.949 54.995 54.000 0.076 0.000 0.834 471 D CB -0.052 40.787 40.800 0.064 0.000 0.955 471 D HN 0.175 nan 8.370 nan 0.000 0.465 472 R N -0.268 120.265 120.500 0.055 0.000 2.090 472 R HA 0.015 4.353 4.340 -0.003 0.000 0.228 472 R C 2.483 178.799 176.300 0.025 0.000 1.110 472 R CA 0.377 56.498 56.100 0.034 0.000 0.973 472 R CB -0.383 29.931 30.300 0.023 0.000 0.869 472 R HN 0.144 nan 8.270 nan 0.000 0.440 473 L N 1.106 122.349 121.223 0.033 0.000 2.079 473 L HA -0.154 4.185 4.340 -0.003 0.000 0.210 473 L C 1.975 178.864 176.870 0.031 0.000 1.081 473 L CA 1.491 56.346 54.840 0.023 0.000 0.752 473 L CB -0.389 41.691 42.059 0.035 0.000 0.896 473 L HN 0.134 nan 8.230 nan 0.000 0.433 474 L N -1.674 119.577 121.223 0.046 0.000 2.034 474 L HA -0.062 4.276 4.340 -0.003 0.000 0.203 474 L C 2.273 179.160 176.870 0.028 0.000 1.074 474 L CA 1.720 56.585 54.840 0.042 0.000 0.748 474 L CB -0.620 41.481 42.059 0.071 0.000 0.905 474 L HN 0.040 nan 8.230 nan 0.000 0.439 475 V N -0.321 119.618 119.914 0.040 0.000 2.427 475 V HA -0.187 3.932 4.120 -0.003 0.000 0.248 475 V C 2.209 178.310 176.094 0.012 0.000 1.051 475 V CA 1.992 64.311 62.300 0.031 0.000 1.048 475 V CB -0.602 31.246 31.823 0.042 0.000 0.666 475 V HN 0.511 nan 8.190 nan 0.000 0.456 476 E N -1.171 119.034 120.200 0.009 0.000 2.431 476 E HA 0.122 4.471 4.350 -0.003 0.000 0.200 476 E C 1.603 178.199 176.600 -0.007 0.000 0.995 476 E CA 0.158 56.557 56.400 -0.002 0.000 0.915 476 E CB 0.625 30.322 29.700 -0.005 0.000 0.930 476 E HN 0.436 nan 8.360 nan 0.000 0.496 477 L N 0.296 121.517 121.223 -0.002 0.000 2.783 477 L HA 0.101 4.440 4.340 -0.003 0.000 0.174 477 L C 1.852 178.722 176.870 0.000 0.000 1.235 477 L CA 0.561 55.399 54.840 -0.003 0.000 0.862 477 L CB 0.239 42.298 42.059 -0.001 0.000 1.249 477 L HN -0.201 nan 8.230 nan 0.000 0.518 478 E N 0.075 120.282 120.200 0.011 0.000 2.051 478 E HA -0.249 4.099 4.350 -0.003 0.000 0.192 478 E C 2.037 178.626 176.600 -0.019 0.000 0.991 478 E CA 1.516 57.922 56.400 0.010 0.000 0.799 478 E CB -0.266 29.456 29.700 0.037 0.000 0.748 478 E HN 0.601 nan 8.360 nan 0.000 0.449 479 Q N -0.248 119.535 119.800 -0.028 0.000 2.084 479 Q HA -0.098 4.240 4.340 -0.003 0.000 0.202 479 Q C -0.541 175.434 176.000 -0.041 0.000 0.978 479 Q CA 1.390 57.164 55.803 -0.048 0.000 0.844 479 Q CB -0.794 27.916 28.738 -0.046 0.000 0.898 479 Q HN 0.230 nan 8.270 nan 0.000 0.426 480 P HA -0.148 nan 4.420 nan 0.000 0.217 480 P C 1.226 178.508 177.300 -0.029 0.000 1.151 480 P CA 0.820 63.902 63.100 -0.030 0.000 0.828 480 P CB 0.022 31.708 31.700 -0.024 0.000 0.788 481 L N -0.584 120.624 121.223 -0.025 0.000 2.083 481 L HA -0.102 4.237 4.340 -0.003 0.000 0.209 481 L C 2.364 179.219 176.870 -0.025 0.000 1.083 481 L CA 1.848 56.673 54.840 -0.025 0.000 0.752 481 L CB -1.521 40.527 42.059 -0.020 0.000 0.899 481 L HN -0.103 nan 8.230 nan 0.000 0.433 482 S N -1.252 114.429 115.700 -0.031 0.000 2.374 482 S HA -0.220 4.248 4.470 -0.003 0.000 0.227 482 S C 2.102 176.687 174.600 -0.025 0.000 1.037 482 S CA 1.789 59.969 58.200 -0.033 0.000 1.024 482 S CB -0.384 62.778 63.200 -0.064 0.000 0.861 482 S HN 0.683 nan 8.310 nan 0.000 0.456 483 S N 1.091 116.770 115.700 -0.036 0.000 2.383 483 S HA 0.053 4.522 4.470 -0.003 0.000 0.227 483 S C 1.744 176.336 174.600 -0.013 0.000 1.026 483 S CA 1.327 59.506 58.200 -0.036 0.000 0.981 483 S CB -0.387 62.785 63.200 -0.047 0.000 0.818 483 S HN 0.543 nan 8.310 nan 0.000 0.472 484 I N 1.285 121.849 120.570 -0.010 0.000 2.252 484 I HA -0.149 4.020 4.170 -0.003 0.000 0.245 484 I C 1.996 178.128 176.117 0.026 0.000 1.102 484 I CA 1.023 62.323 61.300 -0.001 0.000 1.385 484 I CB -0.369 37.620 38.000 -0.018 0.000 1.064 484 I HN 0.231 nan 8.210 nan 0.000 0.414 485 L N 0.566 121.808 121.223 0.031 0.000 2.083 485 L HA -0.181 4.158 4.340 -0.003 0.000 0.209 485 L C 2.877 179.865 176.870 0.198 0.000 1.083 485 L CA 1.221 56.121 54.840 0.100 0.000 0.752 485 L CB -0.719 41.402 42.059 0.104 0.000 0.899 485 L HN 0.233 nan 8.230 nan 0.000 0.433 486 A N 0.097 122.997 122.820 0.133 0.000 1.902 486 A HA -0.223 4.096 4.320 -0.003 0.000 0.217 486 A C 2.163 179.858 177.584 0.186 0.000 1.181 486 A CA 1.701 53.827 52.037 0.148 0.000 0.623 486 A CB -0.397 18.619 19.000 0.027 0.000 0.818 486 A HN 0.473 nan 8.150 nan 0.000 0.443 487 E N -0.666 119.605 120.200 0.118 0.000 2.072 487 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 487 E C 2.102 178.794 176.600 0.154 0.000 0.985 487 E CA 1.414 57.886 56.400 0.121 0.000 0.801 487 E CB -0.297 29.430 29.700 0.045 0.000 0.750 487 E HN 0.671 nan 8.360 nan 0.000 0.452 488 M N 0.748 120.442 119.600 0.157 0.000 2.086 488 M HA -0.196 4.283 4.480 -0.003 0.000 0.261 488 M C 2.115 178.575 176.300 0.267 0.000 1.067 488 M CA 1.636 57.045 55.300 0.182 0.000 1.116 488 M CB -0.245 32.478 32.600 0.206 0.000 1.348 488 M HN 0.050 nan 8.290 nan 0.000 0.407 489 E N -0.190 120.244 120.200 0.390 0.000 2.077 489 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 489 E C 1.839 178.770 176.600 0.551 0.000 0.989 489 E CA 1.313 57.998 56.400 0.476 0.000 0.800 489 E CB -0.334 29.741 29.700 0.624 0.000 0.746 489 E HN 0.391 nan 8.360 nan 0.000 0.452 490 F N 1.671 121.818 119.950 0.329 0.000 2.134 490 F HA -0.136 4.390 4.527 -0.002 0.000 0.299 490 F C 2.223 178.062 175.800 0.066 0.000 1.097 490 F CA 1.269 59.349 58.000 0.135 0.000 1.264 490 F CB -0.417 38.542 39.000 -0.069 0.000 1.001 490 F HN -0.058 nan 8.300 nan 0.000 0.479 491 A N 0.246 123.034 122.820 -0.054 0.000 1.902 491 A HA 0.260 4.579 4.320 -0.003 0.000 0.217 491 A C 1.719 179.190 177.584 -0.187 0.000 1.181 491 A CA 1.362 53.267 52.037 -0.220 0.000 0.623 491 A CB -1.561 17.298 19.000 -0.235 0.000 0.818 491 A HN 1.025 nan 8.150 nan 0.000 0.443 492 G N -2.566 106.148 108.800 -0.144 0.000 2.855 492 G HA2 0.017 3.975 3.960 -0.003 0.000 0.352 492 G HA3 0.017 3.975 3.960 -0.003 0.000 0.352 492 G C -0.480 174.279 174.900 -0.235 0.000 1.415 492 G CA -0.312 44.524 45.100 -0.440 0.000 0.871 492 G HN 1.187 nan 8.290 nan 0.000 0.543 493 V N 0.512 120.300 119.914 -0.211 0.000 2.588 493 V HA 0.590 4.708 4.120 -0.003 0.000 0.304 493 V C 0.424 176.485 176.094 -0.055 0.000 1.042 493 V CA -0.808 61.466 62.300 -0.043 0.000 0.877 493 V CB 1.748 33.629 31.823 0.097 0.000 0.996 493 V HN 0.983 nan 8.190 nan 0.000 0.425 494 K N 3.101 123.480 120.400 -0.034 0.000 2.350 494 K HA 0.470 4.788 4.320 -0.003 0.000 0.279 494 K C -0.876 175.680 176.600 -0.072 0.000 1.027 494 K CA 0.161 56.412 56.287 -0.059 0.000 0.969 494 K CB 0.970 33.442 32.500 -0.046 0.000 0.954 494 K HN 0.474 nan 8.250 nan 0.000 0.474 495 V N 3.724 123.558 119.914 -0.132 0.000 2.604 495 V HA 0.165 4.283 4.120 -0.003 0.000 0.305 495 V C -0.709 175.295 176.094 -0.150 0.000 1.043 495 V CA -0.932 61.231 62.300 -0.229 0.000 0.888 495 V CB 1.749 33.390 31.823 -0.303 0.000 0.995 495 V HN 0.800 nan 8.190 nan 0.000 0.429 496 D N 3.185 123.499 120.400 -0.143 0.000 2.483 496 D HA 0.075 4.714 4.640 -0.003 0.000 0.220 496 D C 1.534 177.775 176.300 -0.098 0.000 1.173 496 D CA 0.305 54.253 54.000 -0.087 0.000 0.964 496 D CB 1.155 41.922 40.800 -0.056 0.000 1.046 496 D HN 0.763 nan 8.370 nan 0.000 0.517 497 T N 0.807 115.308 114.554 -0.089 0.000 2.759 497 T HA -0.189 4.160 4.350 -0.003 0.000 0.269 497 T C 1.672 176.338 174.700 -0.057 0.000 1.042 497 T CA 0.896 62.950 62.100 -0.078 0.000 1.140 497 T CB -0.010 68.820 68.868 -0.062 0.000 0.864 497 T HN 0.270 nan 8.240 nan 0.000 0.455 498 K N 0.487 120.859 120.400 -0.047 0.000 2.147 498 K HA -0.007 4.311 4.320 -0.003 0.000 0.205 498 K C 2.637 179.213 176.600 -0.038 0.000 1.049 498 K CA 1.133 57.398 56.287 -0.037 0.000 0.936 498 K CB -0.170 32.312 32.500 -0.030 0.000 0.722 498 K HN 0.189 nan 8.250 nan 0.000 0.446 499 R N 1.674 122.147 120.500 -0.045 0.000 2.075 499 R HA -0.029 4.310 4.340 -0.003 0.000 0.232 499 R C 1.952 178.225 176.300 -0.046 0.000 1.126 499 R CA 1.259 57.331 56.100 -0.046 0.000 0.963 499 R CB -0.611 29.659 30.300 -0.050 0.000 0.858 499 R HN 0.140 nan 8.270 nan 0.000 0.435 500 L N 0.022 121.213 121.223 -0.053 0.000 2.056 500 L HA -0.105 4.234 4.340 -0.003 0.000 0.207 500 L C 2.249 179.100 176.870 -0.031 0.000 1.078 500 L CA 1.675 56.489 54.840 -0.042 0.000 0.749 500 L CB -0.429 41.596 42.059 -0.056 0.000 0.901 500 L HN 0.315 nan 8.230 nan 0.000 0.433 501 E N -0.378 119.802 120.200 -0.034 0.000 2.077 501 E HA -0.294 4.055 4.350 -0.003 0.000 0.193 501 E C 2.138 178.723 176.600 -0.024 0.000 0.989 501 E CA 1.108 57.492 56.400 -0.027 0.000 0.800 501 E CB -0.065 29.619 29.700 -0.027 0.000 0.746 501 E HN 0.436 nan 8.360 nan 0.000 0.452 502 Q N 0.535 120.320 119.800 -0.026 0.000 2.050 502 Q HA -0.214 4.125 4.340 -0.003 0.000 0.202 502 Q C 2.189 178.174 176.000 -0.024 0.000 0.980 502 Q CA 1.513 57.301 55.803 -0.024 0.000 0.840 502 Q CB -0.032 28.689 28.738 -0.028 0.000 0.898 502 Q HN 0.314 nan 8.270 nan 0.000 0.424 503 M N -0.429 119.155 119.600 -0.026 0.000 2.108 503 M HA -0.127 4.351 4.480 -0.003 0.000 0.261 503 M C 2.188 178.476 176.300 -0.020 0.000 1.066 503 M CA 1.541 56.826 55.300 -0.024 0.000 1.107 503 M CB -0.511 32.076 32.600 -0.022 0.000 1.356 503 M HN 0.389 nan 8.290 nan 0.000 0.406 504 G N 0.522 109.311 108.800 -0.018 0.000 2.422 504 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.218 504 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.218 504 G C 1.692 176.580 174.900 -0.019 0.000 1.146 504 G CA 0.698 45.788 45.100 -0.018 0.000 0.769 504 G HN 0.258 nan 8.290 nan 0.000 0.547 505 K N 0.706 121.096 120.400 -0.017 0.000 2.057 505 K HA -0.031 4.288 4.320 -0.003 0.000 0.206 505 K C 2.357 178.949 176.600 -0.014 0.000 1.050 505 K CA 1.128 57.406 56.287 -0.015 0.000 0.935 505 K CB -0.362 32.130 32.500 -0.013 0.000 0.715 505 K HN 0.477 nan 8.250 nan 0.000 0.439 506 E N 0.803 120.994 120.200 -0.015 0.000 2.047 506 E HA -0.089 4.260 4.350 -0.003 0.000 0.191 506 E C 2.243 178.833 176.600 -0.017 0.000 0.987 506 E CA 0.635 57.027 56.400 -0.013 0.000 0.799 506 E CB -0.125 29.567 29.700 -0.013 0.000 0.752 506 E HN 0.135 nan 8.360 nan 0.000 0.449 507 L N 0.753 121.961 121.223 -0.025 0.000 2.042 507 L HA -0.219 4.120 4.340 -0.003 0.000 0.210 507 L C 2.599 179.443 176.870 -0.043 0.000 1.076 507 L CA 1.037 55.851 54.840 -0.042 0.000 0.749 507 L CB -0.470 41.561 42.059 -0.047 0.000 0.893 507 L HN 0.164 nan 8.230 nan 0.000 0.432 508 A N -0.471 122.331 122.820 -0.030 0.000 1.940 508 A HA -0.212 4.106 4.320 -0.003 0.000 0.219 508 A C 2.199 179.776 177.584 -0.011 0.000 1.176 508 A CA 1.627 53.652 52.037 -0.021 0.000 0.631 508 A CB -0.328 18.664 19.000 -0.013 0.000 0.814 508 A HN 0.364 nan 8.150 nan 0.000 0.446 509 E N 0.009 120.204 120.200 -0.008 0.000 2.028 509 E HA -0.183 4.166 4.350 -0.003 0.000 0.191 509 E C 2.240 178.842 176.600 0.004 0.000 0.988 509 E CA 1.429 57.830 56.400 0.001 0.000 0.799 509 E CB -0.579 29.122 29.700 0.003 0.000 0.755 509 E HN 0.807 nan 8.360 nan 0.000 0.447 510 Q N 0.442 120.239 119.800 -0.004 0.000 2.096 510 Q HA -0.100 4.239 4.340 -0.003 0.000 0.204 510 Q C 2.502 178.490 176.000 -0.020 0.000 0.982 510 Q CA 0.959 56.761 55.803 -0.001 0.000 0.850 510 Q CB -0.192 28.536 28.738 -0.016 0.000 0.901 510 Q HN 0.222 nan 8.270 nan 0.000 0.422 511 L N -0.010 121.189 121.223 -0.039 0.000 1.989 511 L HA -0.173 4.166 4.340 -0.003 0.000 0.211 511 L C 2.451 179.349 176.870 0.047 0.000 1.071 511 L CA 1.318 56.152 54.840 -0.010 0.000 0.749 511 L CB -0.923 41.112 42.059 -0.039 0.000 0.890 511 L HN 0.377 nan 8.230 nan 0.000 0.431 512 G N -1.051 107.766 108.800 0.029 0.000 2.476 512 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.218 512 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.218 512 G C 1.531 176.441 174.900 0.016 0.000 1.164 512 G CA 1.424 46.542 45.100 0.031 0.000 0.768 512 G HN 0.311 nan 8.290 nan 0.000 0.560 513 T N 0.820 115.385 114.554 0.019 0.000 2.674 513 T HA -0.130 4.219 4.350 -0.003 0.000 0.265 513 T C 2.565 177.269 174.700 0.008 0.000 1.039 513 T CA 1.463 63.575 62.100 0.020 0.000 1.150 513 T CB -0.392 68.496 68.868 0.034 0.000 0.864 513 T HN 0.069 nan 8.240 nan 0.000 0.427 514 V N 1.498 121.428 119.914 0.027 0.000 2.407 514 V HA -0.169 3.950 4.120 -0.003 0.000 0.248 514 V C 2.495 178.523 176.094 -0.109 0.000 1.055 514 V CA 1.869 64.186 62.300 0.029 0.000 1.049 514 V CB -0.672 31.213 31.823 0.103 0.000 0.662 514 V HN 0.565 nan 8.190 nan 0.000 0.455 515 E N -0.181 119.931 120.200 -0.147 0.000 2.058 515 E HA -0.276 4.073 4.350 -0.003 0.000 0.194 515 E C 2.315 178.547 176.600 -0.614 0.000 0.997 515 E CA 1.393 57.520 56.400 -0.455 0.000 0.801 515 E CB -0.045 29.517 29.700 -0.230 0.000 0.746 515 E HN 0.516 nan 8.360 nan 0.000 0.450 516 Q N 0.225 119.893 119.800 -0.219 0.000 2.119 516 Q HA -0.145 4.194 4.340 -0.003 0.000 0.201 516 Q C 2.194 178.156 176.000 -0.063 0.000 0.972 516 Q CA 1.159 56.931 55.803 -0.051 0.000 0.847 516 Q CB -0.340 28.424 28.738 0.044 0.000 0.903 516 Q HN 0.118 nan 8.270 nan 0.000 0.433 517 R N 0.850 121.302 120.500 -0.080 0.000 2.091 517 R HA -0.046 4.292 4.340 -0.003 0.000 0.238 517 R C 2.160 178.430 176.300 -0.051 0.000 1.136 517 R CA 1.127 57.207 56.100 -0.033 0.000 0.959 517 R CB -0.529 29.764 30.300 -0.012 0.000 0.856 517 R HN 0.248 nan 8.270 nan 0.000 0.437 518 I N -0.440 120.021 120.570 -0.181 0.000 2.226 518 I HA -0.293 3.875 4.170 -0.003 0.000 0.245 518 I C 1.539 177.652 176.117 -0.007 0.000 1.100 518 I CA 1.195 62.395 61.300 -0.166 0.000 1.374 518 I CB -0.328 37.436 38.000 -0.393 0.000 1.057 518 I HN 0.188 nan 8.210 nan 0.000 0.413 519 Y N 1.090 121.411 120.300 0.035 0.000 2.293 519 Y HA -0.161 4.387 4.550 -0.003 0.000 0.291 519 Y C 2.483 178.427 175.900 0.072 0.000 1.137 519 Y CA 0.660 58.813 58.100 0.087 0.000 1.202 519 Y CB -0.885 37.592 38.460 0.028 0.000 0.990 519 Y HN 0.235 nan 8.280 nan 0.000 0.537 520 E N 0.021 120.331 120.200 0.184 0.000 2.051 520 E HA -0.159 4.190 4.350 -0.003 0.000 0.192 520 E C 2.106 178.772 176.600 0.111 0.000 0.991 520 E CA 1.219 57.692 56.400 0.122 0.000 0.799 520 E CB -0.357 29.392 29.700 0.082 0.000 0.748 520 E HN 0.396 nan 8.360 nan 0.000 0.449 521 L N 0.307 121.599 121.223 0.115 0.000 2.156 521 L HA -0.074 4.265 4.340 -0.003 0.000 0.208 521 L C 2.395 179.328 176.870 0.104 0.000 1.095 521 L CA 0.740 55.668 54.840 0.148 0.000 0.770 521 L CB -0.253 41.917 42.059 0.186 0.000 0.914 521 L HN 0.124 nan 8.230 nan 0.000 0.439 522 A N -0.444 122.427 122.820 0.085 0.000 2.167 522 A HA 0.197 4.516 4.320 -0.003 0.000 0.214 522 A C 1.850 179.436 177.584 0.003 0.000 1.151 522 A CA 0.832 52.867 52.037 -0.002 0.000 0.735 522 A CB -0.484 18.550 19.000 0.057 0.000 0.802 522 A HN 0.511 nan 8.150 nan 0.000 0.467 523 G N -1.095 107.742 108.800 0.062 0.000 2.155 523 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.257 523 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.257 523 G C -0.011 174.913 174.900 0.040 0.000 0.983 523 G CA 0.949 46.074 45.100 0.042 0.000 0.676 523 G HN 1.583 nan 8.290 nan 0.000 0.528 524 Q N -1.859 117.993 119.800 0.085 0.000 2.829 524 Q HA 0.588 4.927 4.340 -0.003 0.000 0.296 524 Q C -1.214 174.881 176.000 0.159 0.000 0.893 524 Q CA -0.858 54.988 55.803 0.071 0.000 0.772 524 Q CB 0.737 29.484 28.738 0.015 0.000 1.489 524 Q HN 0.313 nan 8.270 nan 0.000 0.420 525 E N 0.779 120.968 120.200 -0.018 0.000 2.231 525 E HA 0.653 5.001 4.350 -0.003 0.000 0.277 525 E C -1.352 175.264 176.600 0.027 0.000 0.999 525 E CA -0.571 55.619 56.400 -0.349 0.000 0.827 525 E CB 0.845 30.203 29.700 -0.569 0.000 1.101 525 E HN 0.462 nan 8.360 nan 0.000 0.393 526 F N 1.272 121.083 119.950 -0.231 0.000 2.817 526 F HA 0.366 4.891 4.527 -0.003 0.000 0.317 526 F C -1.403 174.442 175.800 0.076 0.000 1.168 526 F CA -1.496 56.485 58.000 -0.033 0.000 0.911 526 F CB 0.529 39.541 39.000 0.020 0.000 1.337 526 F HN 0.254 nan 8.300 nan 0.000 0.464 527 N N 1.740 120.461 118.700 0.035 0.000 2.439 527 N HA 0.308 5.046 4.740 -0.003 0.000 0.243 527 N C 0.697 176.133 175.510 -0.124 0.000 1.088 527 N CA -0.247 52.770 53.050 -0.056 0.000 0.940 527 N CB 0.202 38.721 38.487 0.052 0.000 1.180 527 N HN 0.756 nan 8.380 nan 0.000 0.505 528 I N 1.671 121.982 120.570 -0.431 0.000 2.567 528 I HA -0.228 3.940 4.170 -0.003 0.000 0.257 528 I C 1.061 177.196 176.117 0.029 0.000 1.184 528 I CA 0.643 61.730 61.300 -0.355 0.000 1.451 528 I CB -0.095 37.487 38.000 -0.697 0.000 1.089 528 I HN 0.446 nan 8.210 nan 0.000 0.441 529 N N 0.209 118.955 118.700 0.078 0.000 2.467 529 N HA -0.022 4.717 4.740 -0.003 0.000 0.184 529 N C 0.769 176.348 175.510 0.115 0.000 1.106 529 N CA 0.288 53.414 53.050 0.126 0.000 0.892 529 N CB 0.161 38.716 38.487 0.113 0.000 0.969 529 N HN 0.112 nan 8.380 nan 0.000 0.454 530 S N 1.661 117.438 115.700 0.128 0.000 2.439 530 S HA 0.267 4.736 4.470 -0.003 0.000 0.282 530 S C -1.592 173.105 174.600 0.162 0.000 1.170 530 S CA -1.549 56.732 58.200 0.135 0.000 1.054 530 S CB 1.345 64.630 63.200 0.143 0.000 0.956 530 S HN -0.097 nan 8.310 nan 0.000 0.490 531 P HA -0.154 nan 4.420 nan 0.000 0.215 531 P C 1.171 178.580 177.300 0.181 0.000 1.153 531 P CA 1.312 64.506 63.100 0.157 0.000 0.853 531 P CB 0.091 31.865 31.700 0.122 0.000 0.788 532 K N -0.252 120.236 120.400 0.147 0.000 2.062 532 K HA -0.110 4.209 4.320 -0.003 0.000 0.205 532 K C 2.076 178.767 176.600 0.152 0.000 1.051 532 K CA 1.206 57.582 56.287 0.147 0.000 0.941 532 K CB -0.789 31.771 32.500 0.099 0.000 0.719 532 K HN 0.111 nan 8.250 nan 0.000 0.440 533 Q N 0.551 120.443 119.800 0.154 0.000 2.119 533 Q HA -0.084 4.255 4.340 -0.003 0.000 0.201 533 Q C 2.165 178.238 176.000 0.121 0.000 0.972 533 Q CA 1.106 57.002 55.803 0.155 0.000 0.847 533 Q CB -0.088 28.802 28.738 0.253 0.000 0.903 533 Q HN 0.269 nan 8.270 nan 0.000 0.433 534 L N 0.104 121.456 121.223 0.214 0.000 2.072 534 L HA 0.034 4.372 4.340 -0.003 0.000 0.205 534 L C 2.071 178.957 176.870 0.027 0.000 1.079 534 L CA 2.026 56.971 54.840 0.175 0.000 0.752 534 L CB -0.881 41.330 42.059 0.252 0.000 0.906 534 L HN 0.135 nan 8.230 nan 0.000 0.436 535 G N -1.027 107.880 108.800 0.177 0.000 2.432 535 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.219 535 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.219 535 G C 1.483 176.474 174.900 0.152 0.000 1.135 535 G CA 1.067 46.369 45.100 0.336 0.000 0.767 535 G HN 0.333 nan 8.290 nan 0.000 0.550 536 V N 1.356 121.325 119.914 0.091 0.000 2.379 536 V HA -0.092 4.026 4.120 -0.003 0.000 0.245 536 V C 2.774 178.768 176.094 -0.166 0.000 1.044 536 V CA 0.942 63.248 62.300 0.011 0.000 1.036 536 V CB -0.274 31.556 31.823 0.011 0.000 0.664 536 V HN 0.255 nan 8.190 nan 0.000 0.453 537 I N -0.167 120.226 120.570 -0.296 0.000 2.179 537 I HA -0.223 3.945 4.170 -0.003 0.000 0.242 537 I C 2.343 178.199 176.117 -0.434 0.000 1.088 537 I CA 1.931 62.966 61.300 -0.442 0.000 1.357 537 I CB -0.990 36.543 38.000 -0.777 0.000 1.051 537 I HN 0.273 nan 8.210 nan 0.000 0.409 538 L N -0.791 120.111 121.223 -0.535 0.000 2.044 538 L HA -0.154 4.184 4.340 -0.003 0.000 0.205 538 L C 2.386 178.752 176.870 -0.841 0.000 1.075 538 L CA 1.359 55.731 54.840 -0.779 0.000 0.747 538 L CB -0.586 40.782 42.059 -1.152 0.000 0.903 538 L HN 0.085 nan 8.230 nan 0.000 0.435 539 F N -0.793 118.936 119.950 -0.369 0.000 2.698 539 F HA 0.070 4.595 4.527 -0.003 0.000 0.295 539 F C 2.257 177.865 175.800 -0.320 0.000 1.124 539 F CA 0.255 57.979 58.000 -0.460 0.000 1.426 539 F CB -0.112 38.302 39.000 -0.976 0.000 1.120 539 F HN -0.001 nan 8.300 nan 0.000 0.583 540 E N 0.052 120.182 120.200 -0.117 0.000 2.228 540 E HA -0.015 4.333 4.350 -0.003 0.000 0.197 540 E C 1.902 178.454 176.600 -0.081 0.000 0.909 540 E CA 0.152 56.523 56.400 -0.048 0.000 0.911 540 E CB 0.181 29.889 29.700 0.012 0.000 0.887 540 E HN 0.170 nan 8.360 nan 0.000 0.481 541 K N 1.199 121.520 120.400 -0.132 0.000 1.995 541 K HA -0.000 4.318 4.320 -0.003 0.000 0.207 541 K C 1.908 178.425 176.600 -0.139 0.000 1.041 541 K CA 0.833 57.040 56.287 -0.133 0.000 0.942 541 K CB 0.000 32.396 32.500 -0.173 0.000 0.731 541 K HN 0.010 nan 8.250 nan 0.000 0.439 542 L N 1.182 122.282 121.223 -0.206 0.000 2.552 542 L HA 0.010 4.348 4.340 -0.003 0.000 0.227 542 L C 0.340 177.122 176.870 -0.148 0.000 1.146 542 L CA 0.465 55.189 54.840 -0.194 0.000 0.858 542 L CB -0.311 41.548 42.059 -0.334 0.000 0.969 542 L HN 0.414 nan 8.230 nan 0.000 0.451 543 Q N 0.215 119.927 119.800 -0.147 0.000 2.461 543 Q HA -0.207 4.132 4.340 -0.003 0.000 0.273 543 Q C -0.132 175.796 176.000 -0.121 0.000 1.163 543 Q CA 0.318 56.059 55.803 -0.103 0.000 0.929 543 Q CB -1.762 26.936 28.738 -0.067 0.000 1.334 543 Q HN 0.502 nan 8.270 nan 0.000 0.499 544 L N 0.374 121.493 121.223 -0.173 0.000 2.483 544 L HA 0.174 4.513 4.340 -0.003 0.000 0.275 544 L C -1.607 175.235 176.870 -0.048 0.000 1.220 544 L CA -1.658 53.069 54.840 -0.188 0.000 0.833 544 L CB -0.259 41.662 42.059 -0.230 0.000 1.102 544 L HN -0.115 nan 8.230 nan 0.000 0.490 545 P HA 0.009 nan 4.420 nan 0.000 0.268 545 P C -0.782 176.559 177.300 0.069 0.000 1.205 545 P CA -0.144 62.906 63.100 -0.084 0.000 0.771 545 P CB 0.560 32.146 31.700 -0.191 0.000 0.858 546 V N 5.227 125.121 119.914 -0.034 0.000 2.334 546 V HA 0.102 4.220 4.120 -0.003 0.000 0.267 546 V C 1.366 177.411 176.094 -0.081 0.000 1.040 546 V CA 0.238 62.421 62.300 -0.195 0.000 0.866 546 V CB 0.168 31.872 31.823 -0.198 0.000 1.019 546 V HN 0.534 nan 8.190 nan 0.000 0.468 547 L N 3.153 124.348 121.223 -0.046 0.000 2.408 547 L HA 0.343 4.681 4.340 -0.003 0.000 0.215 547 L C 0.990 177.859 176.870 -0.001 0.000 1.081 547 L CA 0.667 55.512 54.840 0.008 0.000 0.840 547 L CB 0.137 42.230 42.059 0.058 0.000 1.002 547 L HN 0.484 nan 8.230 nan 0.000 0.468 548 K N 0.462 120.845 120.400 -0.029 0.000 2.527 548 K HA 0.464 4.782 4.320 -0.003 0.000 0.260 548 K C -1.425 175.154 176.600 -0.036 0.000 0.937 548 K CA -0.641 55.641 56.287 -0.009 0.000 0.826 548 K CB 2.332 34.846 32.500 0.023 0.000 1.359 548 K HN -0.192 nan 8.250 nan 0.000 0.434 549 K N 1.056 121.446 120.400 -0.017 0.000 2.328 549 K HA 0.377 4.696 4.320 -0.003 0.000 0.246 549 K C -0.445 176.149 176.600 -0.011 0.000 0.955 549 K CA -0.909 55.357 56.287 -0.034 0.000 0.817 549 K CB 2.061 34.524 32.500 -0.061 0.000 1.208 549 K HN 0.786 nan 8.250 nan 0.000 0.432 550 T N -2.040 112.501 114.554 -0.021 0.000 2.893 550 T HA 0.277 4.626 4.350 -0.003 0.000 0.279 550 T C 0.908 175.595 174.700 -0.021 0.000 0.991 550 T CA -0.756 61.344 62.100 -0.000 0.000 0.950 550 T CB 0.948 69.825 68.868 0.015 0.000 1.223 550 T HN 0.451 nan 8.240 nan 0.000 0.585 551 K N 0.039 120.436 120.400 -0.006 0.000 2.288 551 K HA -0.013 4.306 4.320 -0.003 0.000 0.201 551 K C 2.089 178.669 176.600 -0.032 0.000 1.048 551 K CA 1.487 57.766 56.287 -0.013 0.000 0.956 551 K CB -0.228 32.274 32.500 0.003 0.000 0.746 551 K HN 0.838 nan 8.250 nan 0.000 0.461 552 T N -3.473 111.060 114.554 -0.036 0.000 3.001 552 T HA 0.302 4.651 4.350 -0.003 0.000 0.251 552 T C 0.897 175.537 174.700 -0.100 0.000 1.040 552 T CA 0.179 62.250 62.100 -0.049 0.000 0.985 552 T CB 0.970 69.826 68.868 -0.020 0.000 1.011 552 T HN 0.230 nan 8.240 nan 0.000 0.509 553 G N 0.167 108.886 108.800 -0.134 0.000 2.637 553 G HA2 0.424 4.383 3.960 -0.003 0.000 0.112 553 G HA3 0.424 4.383 3.960 -0.003 0.000 0.112 553 G C -1.859 172.854 174.900 -0.312 0.000 1.181 553 G CA -0.904 44.021 45.100 -0.292 0.000 1.150 553 G HN 0.190 nan 8.290 nan 0.000 0.561 554 Y N 0.978 121.254 120.300 -0.041 0.000 2.310 554 Y HA 0.694 5.242 4.550 -0.002 0.000 0.326 554 Y C 0.928 176.807 175.900 -0.035 0.000 1.151 554 Y CA -0.441 57.569 58.100 -0.150 0.000 1.195 554 Y CB 1.893 40.210 38.460 -0.238 0.000 1.210 554 Y HN 0.373 nan 8.280 nan 0.000 0.483 555 S N 0.883 116.635 115.700 0.087 0.000 2.537 555 S HA 0.344 4.812 4.470 -0.003 0.000 0.275 555 S C 0.489 175.215 174.600 0.210 0.000 1.272 555 S CA -0.121 58.149 58.200 0.117 0.000 1.050 555 S CB 0.135 63.376 63.200 0.068 0.000 0.961 555 S HN 0.834 nan 8.310 nan 0.000 0.496 556 T N 0.392 115.073 114.554 0.212 0.000 3.393 556 T HA 0.292 4.640 4.350 -0.003 0.000 0.298 556 T C 0.370 175.164 174.700 0.158 0.000 1.004 556 T CA -0.149 62.091 62.100 0.234 0.000 0.956 556 T CB -0.655 68.358 68.868 0.241 0.000 1.182 556 T HN 0.650 nan 8.240 nan 0.000 0.497 557 S N 0.772 116.548 115.700 0.127 0.000 2.576 557 S HA 0.542 5.010 4.470 -0.003 0.000 0.272 557 S C 1.946 176.600 174.600 0.091 0.000 1.352 557 S CA -0.193 58.064 58.200 0.095 0.000 1.021 557 S CB 0.772 64.017 63.200 0.075 0.000 0.887 557 S HN 0.600 nan 8.310 nan 0.000 0.542 558 A N 2.058 124.923 122.820 0.074 0.000 1.927 558 A HA -0.234 4.084 4.320 -0.003 0.000 0.220 558 A C 2.014 179.634 177.584 0.059 0.000 1.185 558 A CA 1.970 54.046 52.037 0.066 0.000 0.639 558 A CB -1.260 17.771 19.000 0.050 0.000 0.820 558 A HN 1.032 nan 8.150 nan 0.000 0.451 559 D N -0.210 120.219 120.400 0.049 0.000 2.178 559 D HA -0.109 4.530 4.640 -0.003 0.000 0.201 559 D C 1.841 178.176 176.300 0.059 0.000 0.980 559 D CA 1.616 55.640 54.000 0.040 0.000 0.842 559 D CB -0.697 40.117 40.800 0.023 0.000 0.948 559 D HN 0.289 nan 8.370 nan 0.000 0.472 560 V N 1.312 121.274 119.914 0.079 0.000 2.323 560 V HA -0.187 3.931 4.120 -0.003 0.000 0.244 560 V C 2.887 179.058 176.094 0.127 0.000 1.041 560 V CA 0.980 63.345 62.300 0.107 0.000 1.025 560 V CB -0.538 31.364 31.823 0.132 0.000 0.656 560 V HN 0.179 nan 8.190 nan 0.000 0.451 561 L N -0.253 121.043 121.223 0.121 0.000 2.042 561 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 561 L C 2.572 179.498 176.870 0.093 0.000 1.076 561 L CA 1.763 56.670 54.840 0.112 0.000 0.749 561 L CB -0.717 41.401 42.059 0.098 0.000 0.893 561 L HN 0.409 nan 8.230 nan 0.000 0.432 562 E N 0.293 120.537 120.200 0.073 0.000 2.118 562 E HA -0.244 4.105 4.350 -0.003 0.000 0.195 562 E C 2.105 178.738 176.600 0.055 0.000 0.992 562 E CA 1.248 57.680 56.400 0.053 0.000 0.804 562 E CB 0.010 29.732 29.700 0.036 0.000 0.741 562 E HN 0.478 nan 8.360 nan 0.000 0.458 563 K N 0.136 120.582 120.400 0.077 0.000 2.296 563 K HA -0.013 4.305 4.320 -0.003 0.000 0.200 563 K C 1.910 178.597 176.600 0.144 0.000 1.048 563 K CA 0.572 56.913 56.287 0.090 0.000 0.966 563 K CB 0.169 32.731 32.500 0.103 0.000 0.754 563 K HN 0.132 nan 8.250 nan 0.000 0.466 564 L N 0.131 121.462 121.223 0.180 0.000 2.446 564 L HA 0.092 4.430 4.340 -0.003 0.000 0.219 564 L C 2.406 179.402 176.870 0.210 0.000 1.116 564 L CA 0.094 55.107 54.840 0.289 0.000 0.844 564 L CB -0.390 41.803 42.059 0.224 0.000 0.970 564 L HN 0.101 nan 8.230 nan 0.000 0.457 565 A N 1.477 124.359 122.820 0.102 0.000 1.940 565 A HA -0.200 4.118 4.320 -0.003 0.000 0.221 565 A C -0.050 177.543 177.584 0.015 0.000 1.190 565 A CA 2.071 54.143 52.037 0.059 0.000 0.647 565 A CB -1.850 17.167 19.000 0.029 0.000 0.821 565 A HN 0.283 nan 8.150 nan 0.000 0.457 566 P HA -0.135 nan 4.420 nan 0.000 0.219 566 P C 0.685 177.862 177.300 -0.205 0.000 1.146 566 P CA 1.065 64.047 63.100 -0.197 0.000 0.808 566 P CB -0.149 31.347 31.700 -0.340 0.000 0.779 567 Y N -2.933 117.388 120.300 0.034 0.000 2.337 567 Y HA 0.043 4.591 4.550 -0.003 0.000 0.293 567 Y C 1.472 177.421 175.900 0.082 0.000 1.123 567 Y CA 1.006 59.134 58.100 0.047 0.000 1.201 567 Y CB -0.117 38.376 38.460 0.054 0.000 1.011 567 Y HN 0.046 nan 8.280 nan 0.000 0.545 568 H N -0.872 118.268 119.070 0.116 0.000 3.085 568 H HA 0.121 4.676 4.556 -0.003 0.000 0.356 568 H C 0.126 175.468 175.328 0.023 0.000 1.178 568 H CA -0.496 55.583 56.048 0.051 0.000 1.214 568 H CB 1.716 31.495 29.762 0.029 0.000 1.881 568 H HN 0.185 nan 8.280 nan 0.000 0.538 569 E N 3.815 124.028 120.200 0.022 0.000 2.338 569 E HA -0.082 4.266 4.350 -0.003 0.000 0.197 569 E C 1.698 178.407 176.600 0.182 0.000 1.007 569 E CA 0.579 57.021 56.400 0.070 0.000 0.849 569 E CB 0.263 29.947 29.700 -0.027 0.000 0.774 569 E HN 0.615 nan 8.360 nan 0.000 0.506 570 I N 0.013 120.826 120.570 0.405 0.000 2.493 570 I HA -0.227 3.941 4.170 -0.003 0.000 0.254 570 I C 1.772 177.942 176.117 0.088 0.000 1.160 570 I CA 0.562 61.969 61.300 0.178 0.000 1.445 570 I CB 0.160 38.166 38.000 0.009 0.000 1.086 570 I HN 0.047 nan 8.210 nan 0.000 0.433 571 V N 2.211 122.184 119.914 0.098 0.000 2.261 571 V HA -0.300 3.818 4.120 -0.003 0.000 0.246 571 V C 2.431 178.569 176.094 0.074 0.000 1.047 571 V CA 2.362 64.702 62.300 0.067 0.000 1.015 571 V CB -1.026 30.843 31.823 0.077 0.000 0.642 571 V HN 0.615 nan 8.190 nan 0.000 0.446 572 E N 0.424 120.666 120.200 0.070 0.000 2.153 572 E HA -0.249 4.099 4.350 -0.003 0.000 0.194 572 E C 1.861 178.514 176.600 0.089 0.000 0.988 572 E CA 1.646 58.082 56.400 0.060 0.000 0.811 572 E CB -0.485 29.232 29.700 0.028 0.000 0.746 572 E HN 0.606 nan 8.360 nan 0.000 0.466 573 N N 0.945 119.698 118.700 0.088 0.000 2.188 573 N HA -0.067 4.672 4.740 -0.003 0.000 0.184 573 N C 2.023 177.615 175.510 0.136 0.000 1.018 573 N CA 1.154 54.272 53.050 0.114 0.000 0.858 573 N CB -0.076 38.449 38.487 0.065 0.000 0.989 573 N HN 0.300 nan 8.380 nan 0.000 0.426 574 I N 1.210 121.840 120.570 0.100 0.000 2.252 574 I HA -0.220 3.949 4.170 -0.003 0.000 0.245 574 I C 2.183 178.407 176.117 0.178 0.000 1.102 574 I CA 0.750 62.122 61.300 0.120 0.000 1.385 574 I CB -0.162 37.889 38.000 0.085 0.000 1.064 574 I HN 0.053 nan 8.210 nan 0.000 0.414 575 L N -0.245 121.065 121.223 0.144 0.000 2.046 575 L HA -0.283 4.056 4.340 -0.003 0.000 0.208 575 L C 2.722 179.691 176.870 0.165 0.000 1.077 575 L CA 1.554 56.474 54.840 0.133 0.000 0.747 575 L CB -0.846 41.275 42.059 0.104 0.000 0.896 575 L HN 0.377 nan 8.230 nan 0.000 0.432 576 H N -1.213 117.897 119.070 0.067 0.000 2.353 576 H HA -0.271 4.284 4.556 -0.003 0.000 0.300 576 H C 2.324 177.688 175.328 0.060 0.000 1.090 576 H CA 1.993 58.071 56.048 0.050 0.000 1.327 576 H CB 0.052 29.841 29.762 0.045 0.000 1.383 576 H HN 0.315 nan 8.280 nan 0.000 0.508 577 Y N 1.807 122.076 120.300 -0.052 0.000 2.165 577 Y HA -0.231 4.317 4.550 -0.003 0.000 0.286 577 Y C 2.644 178.485 175.900 -0.098 0.000 1.155 577 Y CA 1.754 59.774 58.100 -0.133 0.000 1.164 577 Y CB -0.277 38.122 38.460 -0.101 0.000 0.978 577 Y HN 0.059 nan 8.280 nan 0.000 0.513 578 R N -0.139 120.327 120.500 -0.057 0.000 2.092 578 R HA -0.181 4.158 4.340 -0.003 0.000 0.231 578 R C 2.466 178.693 176.300 -0.122 0.000 1.119 578 R CA 1.365 57.396 56.100 -0.116 0.000 0.970 578 R CB -0.403 29.920 30.300 0.037 0.000 0.864 578 R HN 0.496 nan 8.270 nan 0.000 0.440 579 Q N 1.293 121.053 119.800 -0.067 0.000 2.050 579 Q HA -0.170 4.169 4.340 -0.003 0.000 0.202 579 Q C 2.101 178.043 176.000 -0.097 0.000 0.980 579 Q CA 1.510 57.290 55.803 -0.038 0.000 0.840 579 Q CB -0.068 28.688 28.738 0.030 0.000 0.898 579 Q HN 0.363 nan 8.270 nan 0.000 0.424 580 L N -0.095 121.006 121.223 -0.203 0.000 2.017 580 L HA -0.110 4.228 4.340 -0.003 0.000 0.208 580 L C 2.599 179.339 176.870 -0.217 0.000 1.073 580 L CA 1.208 55.913 54.840 -0.224 0.000 0.745 580 L CB -0.959 40.900 42.059 -0.333 0.000 0.894 580 L HN 0.354 nan 8.230 nan 0.000 0.432 581 G N 0.078 108.672 108.800 -0.342 0.000 2.442 581 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.219 581 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.219 581 G C 1.648 176.448 174.900 -0.166 0.000 1.141 581 G CA 0.965 45.867 45.100 -0.330 0.000 0.763 581 G HN 0.188 nan 8.290 nan 0.000 0.554 582 K N 0.522 120.859 120.400 -0.105 0.000 2.026 582 K HA 0.041 4.359 4.320 -0.003 0.000 0.208 582 K C 2.481 179.120 176.600 0.065 0.000 1.048 582 K CA 1.051 57.331 56.287 -0.011 0.000 0.929 582 K CB -0.622 31.910 32.500 0.053 0.000 0.713 582 K HN 0.354 nan 8.250 nan 0.000 0.439 583 L N 0.210 121.491 121.223 0.095 0.000 2.017 583 L HA -0.198 4.141 4.340 -0.003 0.000 0.208 583 L C 2.734 179.655 176.870 0.085 0.000 1.073 583 L CA 1.626 56.570 54.840 0.174 0.000 0.745 583 L CB -0.643 41.461 42.059 0.075 0.000 0.894 583 L HN 0.311 nan 8.230 nan 0.000 0.432 584 Q N 0.179 119.975 119.800 -0.008 0.000 2.020 584 Q HA -0.170 4.169 4.340 -0.003 0.000 0.202 584 Q C 2.309 178.284 176.000 -0.042 0.000 0.982 584 Q CA 2.465 58.248 55.803 -0.033 0.000 0.838 584 Q CB -0.166 28.528 28.738 -0.073 0.000 0.899 584 Q HN 0.340 nan 8.270 nan 0.000 0.423 585 S N -0.852 114.805 115.700 -0.070 0.000 2.355 585 S HA -0.087 4.381 4.470 -0.003 0.000 0.222 585 S C 1.914 176.445 174.600 -0.115 0.000 1.031 585 S CA 1.569 59.719 58.200 -0.083 0.000 0.993 585 S CB -0.419 62.728 63.200 -0.089 0.000 0.859 585 S HN 0.515 nan 8.310 nan 0.000 0.453 586 T N 0.259 114.700 114.554 -0.190 0.000 2.953 586 T HA 0.111 4.460 4.350 -0.003 0.000 0.247 586 T C 1.134 175.584 174.700 -0.415 0.000 1.029 586 T CA 0.732 62.607 62.100 -0.376 0.000 1.144 586 T CB -0.243 68.236 68.868 -0.649 0.000 0.870 586 T HN 0.387 nan 8.240 nan 0.000 0.446 587 Y N 0.112 120.421 120.300 0.015 0.000 2.482 587 Y HA 0.357 4.906 4.550 -0.003 0.000 0.270 587 Y C 1.690 177.608 175.900 0.031 0.000 1.152 587 Y CA -0.418 57.707 58.100 0.041 0.000 1.292 587 Y CB 0.116 38.601 38.460 0.042 0.000 1.070 587 Y HN 0.153 nan 8.280 nan 0.000 0.528 588 I N -0.767 119.864 120.570 0.101 0.000 3.744 588 I HA -0.001 4.167 4.170 -0.003 0.000 0.240 588 I C 1.889 178.012 176.117 0.010 0.000 1.096 588 I CA 0.559 61.889 61.300 0.050 0.000 1.558 588 I CB -0.896 37.120 38.000 0.027 0.000 1.531 588 I HN 0.065 nan 8.210 nan 0.000 0.459 589 E N 1.412 121.606 120.200 -0.010 0.000 2.051 589 E HA -0.155 4.194 4.350 -0.003 0.000 0.192 589 E C 2.108 178.692 176.600 -0.027 0.000 0.991 589 E CA 1.441 57.828 56.400 -0.022 0.000 0.799 589 E CB -0.340 29.342 29.700 -0.030 0.000 0.748 589 E HN 0.571 nan 8.360 nan 0.000 0.449 590 G N 1.424 110.199 108.800 -0.042 0.000 2.422 590 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.218 590 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.218 590 G C 1.544 176.431 174.900 -0.021 0.000 1.146 590 G CA 0.453 45.523 45.100 -0.049 0.000 0.769 590 G HN 0.090 nan 8.290 nan 0.000 0.547 591 L N 0.381 121.607 121.223 0.006 0.000 2.044 591 L HA 0.231 4.569 4.340 -0.003 0.000 0.205 591 L C 2.718 179.589 176.870 0.001 0.000 1.075 591 L CA 1.150 56.013 54.840 0.038 0.000 0.747 591 L CB -0.570 41.547 42.059 0.097 0.000 0.903 591 L HN 0.184 nan 8.230 nan 0.000 0.435 592 L N -0.749 120.466 121.223 -0.013 0.000 2.131 592 L HA -0.238 4.101 4.340 -0.003 0.000 0.210 592 L C 2.435 179.291 176.870 -0.023 0.000 1.092 592 L CA 1.167 55.991 54.840 -0.027 0.000 0.759 592 L CB -0.514 41.529 42.059 -0.027 0.000 0.903 592 L HN 0.263 nan 8.230 nan 0.000 0.435 593 K N -0.259 120.130 120.400 -0.020 0.000 2.209 593 K HA -0.115 4.203 4.320 -0.003 0.000 0.204 593 K C 1.663 178.252 176.600 -0.018 0.000 1.048 593 K CA 1.497 57.772 56.287 -0.020 0.000 0.940 593 K CB -0.030 32.456 32.500 -0.022 0.000 0.729 593 K HN 0.368 nan 8.250 nan 0.000 0.451 594 V N -2.329 117.577 119.914 -0.014 0.000 3.621 594 V HA 0.149 4.268 4.120 -0.003 0.000 0.285 594 V C 0.562 176.653 176.094 -0.005 0.000 1.346 594 V CA -0.511 61.783 62.300 -0.010 0.000 1.104 594 V CB 0.088 31.908 31.823 -0.004 0.000 0.913 594 V HN -0.198 nan 8.190 nan 0.000 0.432 595 V N 3.098 123.004 119.914 -0.014 0.000 2.637 595 V HA 0.288 4.406 4.120 -0.003 0.000 0.296 595 V C 0.793 176.886 176.094 -0.000 0.000 1.046 595 V CA -0.361 61.928 62.300 -0.017 0.000 1.066 595 V CB 0.645 32.443 31.823 -0.042 0.000 0.968 595 V HN 0.504 nan 8.190 nan 0.000 0.483 596 R N 7.143 127.661 120.500 0.029 0.000 2.296 596 R HA 0.167 4.506 4.340 -0.003 0.000 0.323 596 R C -1.497 174.816 176.300 0.021 0.000 1.067 596 R CA -1.545 54.581 56.100 0.042 0.000 0.946 596 R CB 0.654 31.024 30.300 0.118 0.000 0.991 596 R HN 0.531 nan 8.270 nan 0.000 0.448 597 P HA -0.203 nan 4.420 nan 0.000 0.218 597 P C 0.472 177.775 177.300 0.005 0.000 1.148 597 P CA 1.344 64.443 63.100 -0.001 0.000 0.822 597 P CB 0.240 31.936 31.700 -0.006 0.000 0.784 598 D N -0.278 120.133 120.400 0.019 0.000 2.234 598 D HA -0.088 4.550 4.640 -0.003 0.000 0.205 598 D C 1.471 177.784 176.300 0.022 0.000 0.962 598 D CA 1.861 55.875 54.000 0.023 0.000 0.855 598 D CB -1.035 39.787 40.800 0.038 0.000 0.951 598 D HN 0.290 nan 8.370 nan 0.000 0.500 599 T N -3.850 110.724 114.554 0.033 0.000 2.975 599 T HA 0.148 4.497 4.350 -0.003 0.000 0.257 599 T C 0.696 175.391 174.700 -0.009 0.000 1.003 599 T CA -0.379 61.732 62.100 0.017 0.000 0.932 599 T CB 0.436 69.335 68.868 0.052 0.000 1.087 599 T HN -0.153 nan 8.240 nan 0.000 0.512 600 K N 0.927 121.322 120.400 -0.008 0.000 3.129 600 K HA -0.111 4.207 4.320 -0.003 0.000 0.273 600 K C -0.535 176.028 176.600 -0.061 0.000 1.123 600 K CA 0.691 56.956 56.287 -0.036 0.000 0.800 600 K CB -1.818 30.654 32.500 -0.047 0.000 1.238 600 K HN 0.591 nan 8.250 nan 0.000 0.492 601 K N 0.164 120.535 120.400 -0.049 0.000 2.221 601 K HA 0.572 4.890 4.320 -0.003 0.000 0.243 601 K C 0.189 176.699 176.600 -0.150 0.000 0.968 601 K CA -0.867 55.337 56.287 -0.138 0.000 0.846 601 K CB 2.187 34.553 32.500 -0.223 0.000 1.141 601 K HN 0.021 nan 8.250 nan 0.000 0.434 602 V N -0.901 118.880 119.914 -0.221 0.000 2.513 602 V HA 0.437 4.555 4.120 -0.003 0.000 0.299 602 V C -0.612 175.275 176.094 -0.345 0.000 1.035 602 V CA -0.674 61.540 62.300 -0.144 0.000 0.889 602 V CB 1.470 33.289 31.823 -0.006 0.000 0.988 602 V HN 0.719 nan 8.190 nan 0.000 0.440 603 H N 2.479 121.464 119.070 -0.142 0.000 2.786 603 H HA 0.386 4.941 4.556 -0.002 0.000 0.284 603 H C 0.234 175.426 175.328 -0.227 0.000 1.104 603 H CA -0.179 55.692 56.048 -0.295 0.000 1.339 603 H CB 1.711 31.041 29.762 -0.720 0.000 1.427 603 H HN 0.884 nan 8.280 nan 0.000 0.497 604 T N 2.547 117.056 114.554 -0.074 0.000 2.726 604 T HA 0.388 4.737 4.350 -0.003 0.000 0.294 604 T C 0.512 175.175 174.700 -0.061 0.000 1.013 604 T CA -0.293 61.723 62.100 -0.141 0.000 0.996 604 T CB 0.361 69.005 68.868 -0.373 0.000 1.016 604 T HN 0.422 nan 8.240 nan 0.000 0.529 605 I N 2.377 122.839 120.570 -0.179 0.000 2.447 605 I HA 0.322 4.490 4.170 -0.003 0.000 0.287 605 I C -1.062 174.952 176.117 -0.172 0.000 1.023 605 I CA -0.744 60.494 61.300 -0.102 0.000 1.083 605 I CB 1.541 39.423 38.000 -0.197 0.000 1.245 605 I HN 0.525 nan 8.210 nan 0.000 0.434 606 F N 5.007 125.026 119.950 0.115 0.000 2.375 606 F HA 0.231 4.756 4.527 -0.003 0.000 0.362 606 F C 0.921 176.756 175.800 0.058 0.000 1.129 606 F CA -0.456 57.592 58.000 0.080 0.000 1.154 606 F CB 0.232 39.278 39.000 0.078 0.000 1.205 606 F HN 0.407 nan 8.300 nan 0.000 0.513 607 N N 3.706 122.513 118.700 0.179 0.000 2.416 607 N HA -0.035 4.703 4.740 -0.003 0.000 0.265 607 N C 0.703 176.234 175.510 0.035 0.000 1.195 607 N CA 0.374 53.472 53.050 0.081 0.000 0.943 607 N CB 0.771 39.286 38.487 0.045 0.000 1.115 607 N HN 0.765 nan 8.380 nan 0.000 0.481 608 Q N 2.769 122.542 119.800 -0.044 0.000 2.392 608 Q HA 0.183 4.521 4.340 -0.003 0.000 0.203 608 Q C -0.236 175.464 176.000 -0.499 0.000 0.917 608 Q CA 0.162 55.882 55.803 -0.138 0.000 0.939 608 Q CB 0.369 29.058 28.738 -0.082 0.000 1.063 608 Q HN 0.642 nan 8.270 nan 0.000 0.516 609 A N 0.606 123.067 122.820 -0.598 0.000 2.956 609 A HA 0.329 4.647 4.320 -0.003 0.000 0.294 609 A C 0.067 177.262 177.584 -0.648 0.000 0.993 609 A CA -0.340 50.980 52.037 -1.195 0.000 1.032 609 A CB 0.135 18.763 19.000 -0.621 0.000 1.129 609 A HN 0.438 nan 8.150 nan 0.000 0.505 610 L N -0.507 120.491 121.223 -0.374 0.000 2.664 610 L HA 0.246 4.584 4.340 -0.003 0.000 0.198 610 L C 1.295 178.275 176.870 0.184 0.000 1.057 610 L CA 1.025 55.865 54.840 0.001 0.000 0.871 610 L CB 0.459 42.527 42.059 0.015 0.000 1.364 610 L HN 0.430 nan 8.230 nan 0.000 0.483 611 T N -1.542 113.132 114.554 0.200 0.000 2.930 611 T HA 0.019 4.367 4.350 -0.003 0.000 0.306 611 T C 0.777 175.642 174.700 0.275 0.000 1.045 611 T CA -0.408 61.822 62.100 0.216 0.000 1.134 611 T CB 0.966 69.938 68.868 0.174 0.000 0.961 611 T HN 0.239 nan 8.240 nan 0.000 0.545 612 Q N 1.811 121.711 119.800 0.165 0.000 2.436 612 Q HA 0.005 4.343 4.340 -0.003 0.000 0.209 612 Q C 2.143 178.185 176.000 0.069 0.000 0.965 612 Q CA 1.453 57.324 55.803 0.112 0.000 0.910 612 Q CB -0.307 28.483 28.738 0.087 0.000 0.980 612 Q HN 1.039 nan 8.270 nan 0.000 0.491 613 T N -5.173 109.435 114.554 0.090 0.000 3.001 613 T HA 0.402 4.751 4.350 -0.003 0.000 0.251 613 T C 1.291 176.035 174.700 0.073 0.000 1.040 613 T CA 0.615 62.754 62.100 0.065 0.000 0.985 613 T CB 0.800 69.706 68.868 0.063 0.000 1.011 613 T HN 0.294 nan 8.240 nan 0.000 0.509 614 G N 1.430 110.315 108.800 0.142 0.000 2.201 614 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.212 614 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.212 614 G C 0.241 175.259 174.900 0.197 0.000 0.994 614 G CA -0.372 44.837 45.100 0.181 0.000 0.644 614 G HN 0.615 nan 8.290 nan 0.000 0.508 615 R N -0.268 120.334 120.500 0.171 0.000 2.726 615 R HA 0.655 4.993 4.340 -0.003 0.000 0.272 615 R C 0.779 177.198 176.300 0.198 0.000 1.097 615 R CA -0.194 56.012 56.100 0.176 0.000 1.198 615 R CB 0.339 30.721 30.300 0.137 0.000 1.114 615 R HN 0.261 nan 8.270 nan 0.000 0.550 616 L N -0.031 121.325 121.223 0.223 0.000 2.400 616 L HA 0.406 4.745 4.340 -0.003 0.000 0.264 616 L C 0.308 177.345 176.870 0.278 0.000 1.061 616 L CA -0.493 54.471 54.840 0.206 0.000 0.799 616 L CB 1.561 43.725 42.059 0.175 0.000 1.240 616 L HN 0.720 nan 8.230 nan 0.000 0.461 617 S N -0.700 115.152 115.700 0.254 0.000 2.599 617 S HA 0.669 5.138 4.470 -0.003 0.000 0.287 617 S C -0.860 173.875 174.600 0.224 0.000 1.105 617 S CA -0.708 57.633 58.200 0.234 0.000 0.899 617 S CB 2.002 65.293 63.200 0.152 0.000 1.100 617 S HN 0.527 nan 8.310 nan 0.000 0.482 618 S N 0.892 116.677 115.700 0.142 0.000 2.521 618 S HA 0.828 5.297 4.470 -0.003 0.000 0.295 618 S C -0.753 173.827 174.600 -0.033 0.000 1.098 618 S CA -0.239 57.950 58.200 -0.017 0.000 0.999 618 S CB 1.127 64.302 63.200 -0.041 0.000 1.034 618 S HN 1.360 nan 8.310 nan 0.000 0.483 619 T N 0.573 115.074 114.554 -0.089 0.000 2.903 619 T HA 0.598 4.946 4.350 -0.003 0.000 0.299 619 T C -0.374 174.287 174.700 -0.065 0.000 1.093 619 T CA -0.703 61.365 62.100 -0.052 0.000 1.002 619 T CB 1.278 70.125 68.868 -0.035 0.000 1.127 619 T HN 0.769 nan 8.240 nan 0.000 0.488 620 E N 1.752 121.929 120.200 -0.037 0.000 2.246 620 E HA -0.141 4.207 4.350 -0.003 0.000 0.173 620 E C -2.324 174.262 176.600 -0.022 0.000 1.532 620 E CA 0.005 56.387 56.400 -0.029 0.000 0.672 620 E CB -0.427 29.251 29.700 -0.037 0.000 1.078 620 E HN 0.570 nan 8.360 nan 0.000 0.338 621 P HA 0.145 nan 4.420 nan 0.000 0.285 621 P C -0.789 176.515 177.300 0.006 0.000 1.280 621 P CA -0.712 62.398 63.100 0.018 0.000 0.862 621 P CB 0.876 32.622 31.700 0.077 0.000 1.153 622 N N 1.375 120.095 118.700 0.032 0.000 2.401 622 N HA 0.090 4.829 4.740 -0.003 0.000 0.255 622 N C 0.365 175.936 175.510 0.101 0.000 1.110 622 N CA 0.040 53.118 53.050 0.046 0.000 0.949 622 N CB -0.437 38.091 38.487 0.068 0.000 1.110 622 N HN 0.329 nan 8.380 nan 0.000 0.490 623 L N 2.729 123.996 121.223 0.074 0.000 2.700 623 L HA 0.184 4.522 4.340 -0.003 0.000 0.234 623 L C 1.113 178.096 176.870 0.188 0.000 1.156 623 L CA 0.129 55.049 54.840 0.133 0.000 0.946 623 L CB 0.112 42.214 42.059 0.072 0.000 1.216 623 L HN 0.519 nan 8.230 nan 0.000 0.493 624 Q N 0.739 120.632 119.800 0.155 0.000 2.247 624 Q HA 0.080 4.418 4.340 -0.003 0.000 0.204 624 Q C 0.350 176.441 176.000 0.151 0.000 0.872 624 Q CA 0.034 55.914 55.803 0.129 0.000 0.951 624 Q CB 0.396 29.172 28.738 0.062 0.000 1.099 624 Q HN 0.446 nan 8.270 nan 0.000 0.501 625 N N -0.366 118.433 118.700 0.165 0.000 2.466 625 N HA 0.074 4.812 4.740 -0.003 0.000 0.272 625 N C -0.633 174.958 175.510 0.135 0.000 1.455 625 N CA -0.224 52.924 53.050 0.164 0.000 0.875 625 N CB 0.349 38.958 38.487 0.202 0.000 1.372 625 N HN -0.074 nan 8.380 nan 0.000 0.492 626 I N 1.569 122.141 120.570 0.004 0.000 2.496 626 I HA 0.290 4.458 4.170 -0.003 0.000 0.285 626 I C -1.835 174.050 176.117 -0.386 0.000 1.080 626 I CA -2.038 59.123 61.300 -0.232 0.000 1.404 626 I CB 0.022 37.792 38.000 -0.382 0.000 1.403 626 I HN -0.063 nan 8.210 nan 0.000 0.539 627 P HA 0.121 nan 4.420 nan 0.000 0.266 627 P C 0.606 177.716 177.300 -0.317 0.000 1.193 627 P CA 0.390 63.255 63.100 -0.393 0.000 0.770 627 P CB 1.157 32.585 31.700 -0.453 0.000 0.836 628 I N 0.723 121.160 120.570 -0.221 0.000 5.251 628 I HA 0.035 4.204 4.170 -0.003 0.000 0.340 628 I C 1.810 177.844 176.117 -0.138 0.000 1.201 628 I CA -0.076 61.100 61.300 -0.207 0.000 1.500 628 I CB 0.279 38.144 38.000 -0.224 0.000 1.636 628 I HN 0.106 nan 8.210 nan 0.000 0.561 629 R N 1.287 121.727 120.500 -0.100 0.000 2.083 629 R HA 0.013 4.352 4.340 -0.003 0.000 0.237 629 R C 0.463 176.725 176.300 -0.063 0.000 1.137 629 R CA 1.133 57.192 56.100 -0.069 0.000 0.951 629 R CB -0.333 29.938 30.300 -0.048 0.000 0.851 629 R HN 0.268 nan 8.270 nan 0.000 0.434 630 L N 0.827 122.014 121.223 -0.061 0.000 2.309 630 L HA 0.121 4.460 4.340 -0.003 0.000 0.282 630 L C 1.432 178.280 176.870 -0.037 0.000 1.036 630 L CA -0.496 54.319 54.840 -0.042 0.000 0.806 630 L CB 1.738 43.779 42.059 -0.030 0.000 1.220 630 L HN -0.023 nan 8.230 nan 0.000 0.429 631 E N 1.875 122.066 120.200 -0.015 0.000 2.097 631 E HA -0.254 4.094 4.350 -0.003 0.000 0.196 631 E C 1.509 178.122 176.600 0.022 0.000 1.000 631 E CA 1.962 58.374 56.400 0.019 0.000 0.804 631 E CB 0.250 29.966 29.700 0.027 0.000 0.740 631 E HN 0.656 nan 8.360 nan 0.000 0.454 632 E N -0.820 119.382 120.200 0.003 0.000 2.085 632 E HA -0.117 4.231 4.350 -0.003 0.000 0.194 632 E C 2.057 178.642 176.600 -0.025 0.000 0.994 632 E CA 1.453 57.852 56.400 -0.003 0.000 0.801 632 E CB -0.665 29.041 29.700 0.009 0.000 0.743 632 E HN 0.423 nan 8.360 nan 0.000 0.453 633 G N 0.275 109.045 108.800 -0.051 0.000 2.426 633 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.214 633 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.214 633 G C 1.512 176.337 174.900 -0.125 0.000 1.156 633 G CA 0.357 45.389 45.100 -0.112 0.000 0.802 633 G HN 0.105 nan 8.290 nan 0.000 0.534 634 R N 0.786 121.242 120.500 -0.074 0.000 2.139 634 R HA -0.084 4.254 4.340 -0.003 0.000 0.243 634 R C 2.230 178.599 176.300 0.115 0.000 1.145 634 R CA 1.439 57.522 56.100 -0.029 0.000 0.976 634 R CB -0.184 30.121 30.300 0.008 0.000 0.866 634 R HN 0.259 nan 8.270 nan 0.000 0.449 635 K N 0.148 120.583 120.400 0.058 0.000 2.280 635 K HA -0.110 4.209 4.320 -0.003 0.000 0.202 635 K C 1.838 178.407 176.600 -0.051 0.000 1.047 635 K CA 0.769 57.007 56.287 -0.081 0.000 0.942 635 K CB -0.027 32.396 32.500 -0.127 0.000 0.739 635 K HN 0.230 nan 8.250 nan 0.000 0.457 636 I N 1.319 121.880 120.570 -0.015 0.000 2.335 636 I HA -0.262 3.906 4.170 -0.003 0.000 0.251 636 I C 1.932 178.158 176.117 0.182 0.000 1.129 636 I CA 1.488 62.818 61.300 0.049 0.000 1.402 636 I CB -0.760 37.243 38.000 0.004 0.000 1.069 636 I HN 0.201 nan 8.210 nan 0.000 0.424 637 R N 0.458 121.033 120.500 0.125 0.000 2.285 637 R HA -0.137 4.202 4.340 -0.003 0.000 0.213 637 R C 1.968 178.491 176.300 0.373 0.000 1.068 637 R CA 0.576 56.813 56.100 0.228 0.000 1.004 637 R CB -0.184 30.024 30.300 -0.153 0.000 0.873 637 R HN 0.569 nan 8.270 nan 0.000 0.467 638 Q N -0.151 119.755 119.800 0.177 0.000 2.364 638 Q HA -0.018 4.320 4.340 -0.003 0.000 0.207 638 Q C 1.777 177.844 176.000 0.112 0.000 0.970 638 Q CA 1.078 56.933 55.803 0.087 0.000 0.888 638 Q CB 0.155 28.793 28.738 -0.167 0.000 0.951 638 Q HN 0.323 nan 8.270 nan 0.000 0.469 639 A N 0.136 123.026 122.820 0.117 0.000 2.169 639 A HA 0.048 4.367 4.320 -0.003 0.000 0.212 639 A C 0.138 177.644 177.584 -0.130 0.000 1.153 639 A CA 0.139 52.150 52.037 -0.043 0.000 0.756 639 A CB 0.099 19.005 19.000 -0.157 0.000 0.813 639 A HN 0.159 nan 8.150 nan 0.000 0.471 640 F N 0.569 120.636 119.950 0.195 0.000 2.371 640 F HA 0.461 4.987 4.527 -0.003 0.000 0.363 640 F C 0.357 176.267 175.800 0.183 0.000 1.122 640 F CA -0.668 57.463 58.000 0.219 0.000 1.129 640 F CB 1.338 40.586 39.000 0.413 0.000 1.173 640 F HN 0.060 nan 8.300 nan 0.000 0.489 641 V N 1.605 121.640 119.914 0.202 0.000 3.113 641 V HA 0.762 4.880 4.120 -0.003 0.000 0.316 641 V C -2.853 173.314 176.094 0.121 0.000 1.125 641 V CA -3.293 59.102 62.300 0.157 0.000 1.026 641 V CB 1.898 33.775 31.823 0.091 0.000 1.080 641 V HN 0.325 nan 8.190 nan 0.000 0.444 642 P HA 0.201 nan 4.420 nan 0.000 0.269 642 P C 0.709 178.017 177.300 0.013 0.000 1.209 642 P CA 0.322 63.494 63.100 0.119 0.000 0.776 642 P CB 0.788 32.609 31.700 0.201 0.000 0.876 643 S N 0.142 115.801 115.700 -0.068 0.000 2.561 643 S HA 0.043 4.511 4.470 -0.003 0.000 0.225 643 S C 0.355 174.775 174.600 -0.299 0.000 0.977 643 S CA 0.423 58.521 58.200 -0.170 0.000 0.926 643 S CB -0.403 62.691 63.200 -0.177 0.000 0.769 643 S HN 0.476 nan 8.310 nan 0.000 0.533 644 E N 0.593 120.543 120.200 -0.417 0.000 2.393 644 E HA 0.475 4.823 4.350 -0.003 0.000 0.273 644 E C -1.159 175.314 176.600 -0.211 0.000 0.918 644 E CA -0.797 55.309 56.400 -0.491 0.000 0.773 644 E CB 2.065 31.112 29.700 -1.089 0.000 1.275 644 E HN 0.098 nan 8.360 nan 0.000 0.451 645 S N 1.720 117.362 115.700 -0.096 0.000 2.562 645 S HA 0.024 4.492 4.470 -0.003 0.000 0.281 645 S C -0.122 174.589 174.600 0.185 0.000 1.333 645 S CA -0.003 58.221 58.200 0.040 0.000 1.052 645 S CB 0.120 63.336 63.200 0.028 0.000 0.884 645 S HN 0.669 nan 8.310 nan 0.000 0.506 646 D N -0.550 119.965 120.400 0.192 0.000 3.041 646 D HA -0.138 4.501 4.640 -0.003 0.000 0.220 646 D C -0.969 175.524 176.300 0.322 0.000 1.157 646 D CA 1.029 55.159 54.000 0.217 0.000 0.876 646 D CB -1.091 39.812 40.800 0.173 0.000 1.107 646 D HN 0.512 nan 8.370 nan 0.000 0.422 647 W N 0.038 121.340 121.300 0.003 0.000 2.655 647 W HA 0.733 5.391 4.660 -0.003 0.000 0.358 647 W C 0.458 176.990 176.519 0.021 0.000 1.100 647 W CA -0.454 56.885 57.345 -0.011 0.000 1.195 647 W CB 0.864 30.307 29.460 -0.027 0.000 1.403 647 W HN -0.182 nan 8.180 nan 0.000 0.589 648 L N 2.912 124.255 121.223 0.200 0.000 2.359 648 L HA 0.507 4.845 4.340 -0.003 0.000 0.256 648 L C -0.635 176.353 176.870 0.197 0.000 1.026 648 L CA -1.355 53.600 54.840 0.191 0.000 0.828 648 L CB 1.740 43.900 42.059 0.168 0.000 1.406 648 L HN 0.014 nan 8.230 nan 0.000 0.413 649 I N 1.426 122.133 120.570 0.228 0.000 2.365 649 I HA 0.276 4.445 4.170 -0.003 0.000 0.291 649 I C -0.673 175.614 176.117 0.284 0.000 1.004 649 I CA 0.025 61.450 61.300 0.209 0.000 1.311 649 I CB 1.029 39.142 38.000 0.189 0.000 1.401 649 I HN 0.337 nan 8.210 nan 0.000 0.491 650 F N 5.753 125.754 119.950 0.085 0.000 2.507 650 F HA 0.715 5.240 4.527 -0.003 0.000 0.328 650 F C -0.477 175.378 175.800 0.092 0.000 1.136 650 F CA -0.610 57.462 58.000 0.121 0.000 0.930 650 F CB 1.463 40.476 39.000 0.021 0.000 1.166 650 F HN 0.494 nan 8.300 nan 0.000 0.436 651 A N 4.690 127.418 122.820 -0.154 0.000 2.343 651 A HA 0.922 5.241 4.320 -0.003 0.000 0.316 651 A C -1.427 176.084 177.584 -0.121 0.000 1.104 651 A CA -0.275 51.752 52.037 -0.017 0.000 0.768 651 A CB 0.956 20.029 19.000 0.122 0.000 1.213 651 A HN 1.249 nan 8.150 nan 0.000 0.456 652 A N 2.974 125.806 122.820 0.021 0.000 2.356 652 A HA 0.788 5.107 4.320 -0.003 0.000 0.310 652 A C -1.166 176.408 177.584 -0.017 0.000 1.075 652 A CA -0.508 51.539 52.037 0.016 0.000 0.746 652 A CB 1.044 20.109 19.000 0.110 0.000 1.221 652 A HN 0.922 nan 8.150 nan 0.000 0.443 653 D N 1.136 121.517 120.400 -0.032 0.000 2.738 653 D HA 0.404 5.043 4.640 -0.003 0.000 0.237 653 D C -1.352 174.922 176.300 -0.045 0.000 1.123 653 D CA -0.344 53.645 54.000 -0.018 0.000 0.856 653 D CB 0.866 41.711 40.800 0.075 0.000 1.552 653 D HN 0.337 nan 8.370 nan 0.000 0.480 654 Y N 0.458 120.783 120.300 0.042 0.000 2.425 654 Y HA 0.199 4.748 4.550 -0.003 0.000 0.331 654 Y C 1.383 177.287 175.900 0.007 0.000 1.157 654 Y CA 0.113 58.220 58.100 0.011 0.000 1.372 654 Y CB 1.169 39.623 38.460 -0.011 0.000 1.253 654 Y HN 0.308 nan 8.280 nan 0.000 0.536 655 S N 4.471 120.265 115.700 0.157 0.000 2.411 655 S HA 0.135 4.604 4.470 -0.003 0.000 0.294 655 S C -0.386 174.234 174.600 0.033 0.000 1.115 655 S CA -0.681 57.571 58.200 0.088 0.000 1.071 655 S CB -0.083 63.158 63.200 0.069 0.000 0.967 655 S HN 0.708 nan 8.310 nan 0.000 0.488 656 Q N 2.771 122.584 119.800 0.022 0.000 2.451 656 Q HA -0.221 4.118 4.340 -0.003 0.000 0.305 656 Q C 0.641 176.536 176.000 -0.175 0.000 1.345 656 Q CA 0.760 56.530 55.803 -0.055 0.000 0.854 656 Q CB -2.229 26.510 28.738 0.002 0.000 1.162 656 Q HN 0.919 nan 8.270 nan 0.000 0.440 657 I N -0.761 119.732 120.570 -0.129 0.000 2.286 657 I HA -0.269 3.900 4.170 -0.003 0.000 0.248 657 I C 1.994 177.963 176.117 -0.247 0.000 1.115 657 I CA 1.551 62.705 61.300 -0.243 0.000 1.392 657 I CB 0.230 38.037 38.000 -0.322 0.000 1.065 657 I HN 0.340 nan 8.210 nan 0.000 0.418 658 E N 0.513 120.607 120.200 -0.176 0.000 2.072 658 E HA -0.206 4.142 4.350 -0.003 0.000 0.191 658 E C 2.260 178.760 176.600 -0.166 0.000 0.985 658 E CA 1.214 57.521 56.400 -0.155 0.000 0.801 658 E CB -0.114 29.514 29.700 -0.121 0.000 0.750 658 E HN 0.532 nan 8.360 nan 0.000 0.452 659 L N 0.451 121.574 121.223 -0.167 0.000 2.156 659 L HA -0.123 4.216 4.340 -0.003 0.000 0.208 659 L C 2.516 179.301 176.870 -0.142 0.000 1.095 659 L CA 0.870 55.669 54.840 -0.068 0.000 0.770 659 L CB -0.166 41.963 42.059 0.117 0.000 0.914 659 L HN 0.036 nan 8.230 nan 0.000 0.439 660 R N -0.892 119.301 120.500 -0.511 0.000 2.090 660 R HA -0.097 4.241 4.340 -0.003 0.000 0.228 660 R C 2.244 178.378 176.300 -0.277 0.000 1.110 660 R CA 0.937 56.630 56.100 -0.679 0.000 0.973 660 R CB -0.323 29.511 30.300 -0.776 0.000 0.869 660 R HN 0.139 nan 8.270 nan 0.000 0.440 661 V N 1.402 121.177 119.914 -0.232 0.000 2.343 661 V HA -0.226 3.892 4.120 -0.003 0.000 0.247 661 V C 2.153 178.188 176.094 -0.099 0.000 1.051 661 V CA 1.487 63.699 62.300 -0.147 0.000 1.036 661 V CB -0.405 31.324 31.823 -0.157 0.000 0.654 661 V HN 0.251 nan 8.190 nan 0.000 0.451 662 L N 1.018 122.165 121.223 -0.126 0.000 2.046 662 L HA -0.081 4.258 4.340 -0.003 0.000 0.208 662 L C 2.441 179.247 176.870 -0.107 0.000 1.077 662 L CA 2.409 57.152 54.840 -0.162 0.000 0.747 662 L CB -1.047 40.948 42.059 -0.106 0.000 0.896 662 L HN 0.217 nan 8.230 nan 0.000 0.432 663 A N -1.241 121.579 122.820 -0.000 0.000 1.908 663 A HA -0.318 4.001 4.320 -0.003 0.000 0.218 663 A C 2.293 179.898 177.584 0.035 0.000 1.181 663 A CA 1.923 54.003 52.037 0.073 0.000 0.627 663 A CB -1.076 18.057 19.000 0.222 0.000 0.818 663 A HN 0.764 nan 8.150 nan 0.000 0.445 664 H N 0.708 119.736 119.070 -0.070 0.000 2.299 664 H HA -0.079 4.476 4.556 -0.003 0.000 0.302 664 H C 1.872 177.148 175.328 -0.086 0.000 1.078 664 H CA 2.118 58.124 56.048 -0.070 0.000 1.323 664 H CB -0.329 29.378 29.762 -0.093 0.000 1.381 664 H HN 0.527 nan 8.280 nan 0.000 0.498 665 I N -1.574 118.892 120.570 -0.174 0.000 2.315 665 I HA -0.001 4.167 4.170 -0.003 0.000 0.248 665 I C 2.343 178.305 176.117 -0.257 0.000 1.117 665 I CA 1.548 62.694 61.300 -0.258 0.000 1.404 665 I CB -0.559 37.283 38.000 -0.263 0.000 1.071 665 I HN 0.313 nan 8.210 nan 0.000 0.419 666 A N 0.450 123.114 122.820 -0.260 0.000 2.123 666 A HA -0.002 4.317 4.320 -0.003 0.000 0.214 666 A C 1.225 178.795 177.584 -0.024 0.000 1.152 666 A CA 0.526 52.505 52.037 -0.097 0.000 0.728 666 A CB -0.546 18.427 19.000 -0.045 0.000 0.814 666 A HN 0.624 nan 8.150 nan 0.000 0.464 667 E N 0.437 120.597 120.200 -0.067 0.000 2.360 667 E HA -0.187 4.162 4.350 -0.003 0.000 0.238 667 E C -0.637 175.976 176.600 0.023 0.000 1.186 667 E CA 0.635 57.011 56.400 -0.039 0.000 0.719 667 E CB -1.337 28.330 29.700 -0.056 0.000 1.236 667 E HN 0.721 nan 8.360 nan 0.000 0.386 668 D N 0.666 121.102 120.400 0.059 0.000 2.325 668 D HA -0.002 4.637 4.640 -0.003 0.000 0.251 668 D C 0.805 177.165 176.300 0.101 0.000 1.196 668 D CA -0.222 53.842 54.000 0.107 0.000 0.866 668 D CB 0.734 41.642 40.800 0.180 0.000 1.101 668 D HN 0.026 nan 8.370 nan 0.000 0.476 669 D N 3.441 123.882 120.400 0.068 0.000 2.116 669 D HA -0.217 4.422 4.640 -0.003 0.000 0.193 669 D C 1.488 177.821 176.300 0.055 0.000 0.998 669 D CA 1.063 55.092 54.000 0.048 0.000 0.836 669 D CB 0.054 40.865 40.800 0.019 0.000 0.951 669 D HN 0.488 nan 8.370 nan 0.000 0.449 670 N N 0.326 119.059 118.700 0.054 0.000 2.084 670 N HA -0.132 4.607 4.740 -0.003 0.000 0.190 670 N C 1.731 177.335 175.510 0.156 0.000 1.030 670 N CA 0.556 53.626 53.050 0.034 0.000 0.849 670 N CB -0.398 38.003 38.487 -0.142 0.000 1.012 670 N HN 0.043 nan 8.380 nan 0.000 0.423 671 L N 0.480 121.878 121.223 0.292 0.000 2.056 671 L HA 0.051 4.390 4.340 -0.003 0.000 0.207 671 L C 2.165 179.110 176.870 0.125 0.000 1.078 671 L CA 1.475 56.426 54.840 0.185 0.000 0.749 671 L CB -0.549 41.577 42.059 0.111 0.000 0.901 671 L HN 0.284 nan 8.230 nan 0.000 0.433 672 M N -1.193 118.499 119.600 0.153 0.000 2.117 672 M HA -0.200 4.279 4.480 -0.003 0.000 0.262 672 M C 2.142 178.517 176.300 0.125 0.000 1.065 672 M CA 1.785 57.185 55.300 0.167 0.000 1.114 672 M CB -0.391 32.278 32.600 0.114 0.000 1.361 672 M HN 0.232 nan 8.290 nan 0.000 0.408 673 E N 0.937 121.179 120.200 0.071 0.000 2.077 673 E HA -0.133 4.216 4.350 -0.003 0.000 0.193 673 E C 1.842 178.449 176.600 0.012 0.000 0.989 673 E CA 1.838 58.261 56.400 0.039 0.000 0.800 673 E CB -0.174 29.535 29.700 0.016 0.000 0.746 673 E HN 0.383 nan 8.360 nan 0.000 0.452 674 A N -0.189 122.607 122.820 -0.040 0.000 1.883 674 A HA -0.162 4.157 4.320 -0.003 0.000 0.217 674 A C 2.055 179.534 177.584 -0.175 0.000 1.186 674 A CA 1.668 53.612 52.037 -0.154 0.000 0.624 674 A CB -0.979 17.851 19.000 -0.283 0.000 0.822 674 A HN 0.379 nan 8.150 nan 0.000 0.444 675 F N -0.409 119.549 119.950 0.014 0.000 2.325 675 F HA 0.028 4.554 4.527 -0.002 0.000 0.299 675 F C 2.442 178.246 175.800 0.007 0.000 1.090 675 F CA 1.050 59.051 58.000 0.000 0.000 1.392 675 F CB -0.326 38.669 39.000 -0.008 0.000 1.053 675 F HN 0.114 nan 8.300 nan 0.000 0.521 676 R N -0.182 120.423 120.500 0.174 0.000 2.189 676 R HA -0.031 4.307 4.340 -0.003 0.000 0.223 676 R C 1.768 178.113 176.300 0.074 0.000 1.092 676 R CA 0.811 56.976 56.100 0.109 0.000 0.989 676 R CB -0.142 30.206 30.300 0.080 0.000 0.876 676 R HN 0.222 nan 8.270 nan 0.000 0.457 677 R N 0.194 120.727 120.500 0.055 0.000 2.317 677 R HA -0.004 4.335 4.340 -0.003 0.000 0.208 677 R C -0.166 176.157 176.300 0.038 0.000 0.914 677 R CA 0.108 56.227 56.100 0.032 0.000 1.060 677 R CB 0.177 30.481 30.300 0.007 0.000 1.015 677 R HN 0.033 nan 8.270 nan 0.000 0.498 678 D N 1.199 121.643 120.400 0.073 0.000 2.689 678 D HA -0.174 4.465 4.640 -0.003 0.000 0.237 678 D C -0.721 175.603 176.300 0.040 0.000 1.148 678 D CA 0.545 54.601 54.000 0.094 0.000 0.656 678 D CB -0.944 39.904 40.800 0.080 0.000 1.050 678 D HN 0.193 nan 8.370 nan 0.000 0.426 679 L N 0.003 121.216 121.223 -0.017 0.000 2.466 679 L HA 0.187 4.526 4.340 -0.003 0.000 0.257 679 L C 1.203 178.036 176.870 -0.062 0.000 1.189 679 L CA -0.373 54.438 54.840 -0.047 0.000 0.813 679 L CB 0.349 42.358 42.059 -0.084 0.000 1.118 679 L HN 0.127 nan 8.230 nan 0.000 0.471 680 D N 1.535 121.911 120.400 -0.040 0.000 2.342 680 D HA -0.027 4.612 4.640 -0.003 0.000 0.260 680 D C 0.823 177.064 176.300 -0.099 0.000 1.278 680 D CA -0.103 53.875 54.000 -0.038 0.000 0.910 680 D CB 0.951 41.757 40.800 0.010 0.000 1.079 680 D HN 0.382 nan 8.370 nan 0.000 0.496 681 I N 5.381 125.824 120.570 -0.211 0.000 2.335 681 I HA -0.268 3.901 4.170 -0.003 0.000 0.251 681 I C 1.793 177.797 176.117 -0.187 0.000 1.129 681 I CA 1.507 62.621 61.300 -0.310 0.000 1.402 681 I CB -0.199 37.543 38.000 -0.430 0.000 1.069 681 I HN 0.499 nan 8.210 nan 0.000 0.424 682 H N -0.758 118.330 119.070 0.029 0.000 2.395 682 H HA 0.017 4.572 4.556 -0.003 0.000 0.299 682 H C 2.205 177.585 175.328 0.086 0.000 1.070 682 H CA 1.763 57.853 56.048 0.070 0.000 1.356 682 H CB -0.873 28.945 29.762 0.094 0.000 1.401 682 H HN 0.286 nan 8.280 nan 0.000 0.524 683 T N 1.203 115.857 114.554 0.166 0.000 2.777 683 T HA -0.121 4.228 4.350 -0.003 0.000 0.266 683 T C 2.104 176.867 174.700 0.104 0.000 1.040 683 T CA 1.598 63.776 62.100 0.130 0.000 1.141 683 T CB 0.106 69.026 68.868 0.086 0.000 0.868 683 T HN 0.175 nan 8.240 nan 0.000 0.444 684 K N 1.424 121.859 120.400 0.058 0.000 2.057 684 K HA -0.064 4.255 4.320 -0.003 0.000 0.207 684 K C 2.180 178.838 176.600 0.097 0.000 1.049 684 K CA 1.753 58.065 56.287 0.042 0.000 0.931 684 K CB -0.990 31.498 32.500 -0.020 0.000 0.714 684 K HN 0.210 nan 8.250 nan 0.000 0.440 685 T N 0.405 115.046 114.554 0.146 0.000 2.788 685 T HA -0.053 4.295 4.350 -0.003 0.000 0.268 685 T C 1.804 176.591 174.700 0.146 0.000 1.044 685 T CA 1.301 63.535 62.100 0.224 0.000 1.139 685 T CB -0.465 68.558 68.868 0.258 0.000 0.867 685 T HN 0.404 nan 8.240 nan 0.000 0.454 686 A N 1.390 124.318 122.820 0.179 0.000 1.902 686 A HA -0.034 4.285 4.320 -0.003 0.000 0.217 686 A C 2.322 180.040 177.584 0.223 0.000 1.181 686 A CA 1.426 53.617 52.037 0.257 0.000 0.623 686 A CB -0.666 18.556 19.000 0.370 0.000 0.818 686 A HN 0.445 nan 8.150 nan 0.000 0.443 687 M N -0.476 119.211 119.600 0.146 0.000 2.108 687 M HA -0.180 4.299 4.480 -0.003 0.000 0.261 687 M C 1.539 177.854 176.300 0.024 0.000 1.066 687 M CA 1.790 57.147 55.300 0.094 0.000 1.107 687 M CB -0.521 32.109 32.600 0.050 0.000 1.356 687 M HN 0.321 nan 8.290 nan 0.000 0.406 688 D N 0.481 120.859 120.400 -0.036 0.000 2.103 688 D HA -0.047 4.591 4.640 -0.003 0.000 0.199 688 D C 1.952 178.154 176.300 -0.164 0.000 0.978 688 D CA 1.273 55.190 54.000 -0.139 0.000 0.829 688 D CB -0.285 40.352 40.800 -0.271 0.000 0.981 688 D HN 0.337 nan 8.370 nan 0.000 0.464 689 I N -0.022 120.422 120.570 -0.210 0.000 2.179 689 I HA -0.255 3.914 4.170 -0.003 0.000 0.242 689 I C 1.609 177.475 176.117 -0.418 0.000 1.088 689 I CA 1.009 62.082 61.300 -0.378 0.000 1.357 689 I CB -0.157 37.486 38.000 -0.596 0.000 1.051 689 I HN -0.087 nan 8.210 nan 0.000 0.409 690 F N 0.437 120.380 119.950 -0.010 0.000 2.776 690 F HA 0.116 4.641 4.527 -0.003 0.000 0.300 690 F C 0.794 176.574 175.800 -0.034 0.000 1.116 690 F CA -0.215 57.766 58.000 -0.031 0.000 1.375 690 F CB -0.693 38.305 39.000 -0.004 0.000 1.109 690 F HN 0.070 nan 8.300 nan 0.000 0.585 691 Q N 0.432 120.279 119.800 0.078 0.000 2.459 691 Q HA -0.122 4.216 4.340 -0.003 0.000 0.322 691 Q C -0.712 175.321 176.000 0.054 0.000 1.427 691 Q CA 0.469 56.291 55.803 0.033 0.000 0.861 691 Q CB -1.817 26.926 28.738 0.007 0.000 1.137 691 Q HN 0.334 nan 8.270 nan 0.000 0.394 692 V N -3.429 116.529 119.914 0.073 0.000 3.160 692 V HA 0.878 4.997 4.120 -0.003 0.000 0.310 692 V C 0.465 176.584 176.094 0.042 0.000 1.181 692 V CA -0.447 61.887 62.300 0.057 0.000 1.047 692 V CB 2.150 34.016 31.823 0.072 0.000 1.068 692 V HN 0.380 nan 8.190 nan 0.000 0.441 693 S N -0.286 115.431 115.700 0.027 0.000 2.624 693 S HA 0.271 4.739 4.470 -0.003 0.000 0.263 693 S C 0.942 175.559 174.600 0.029 0.000 1.287 693 S CA 0.639 58.852 58.200 0.020 0.000 0.990 693 S CB 0.893 64.100 63.200 0.011 0.000 0.950 693 S HN 1.046 nan 8.310 nan 0.000 0.561 694 E N 0.339 120.553 120.200 0.024 0.000 2.085 694 E HA -0.218 4.130 4.350 -0.003 0.000 0.194 694 E C 0.876 177.492 176.600 0.027 0.000 0.994 694 E CA 1.545 57.962 56.400 0.029 0.000 0.801 694 E CB -0.229 29.483 29.700 0.021 0.000 0.743 694 E HN 0.708 nan 8.360 nan 0.000 0.453 695 D N 0.368 120.778 120.400 0.018 0.000 2.310 695 D HA -0.120 4.518 4.640 -0.003 0.000 0.212 695 D C 1.054 177.361 176.300 0.012 0.000 0.965 695 D CA 0.802 54.810 54.000 0.013 0.000 0.879 695 D CB -0.003 40.802 40.800 0.008 0.000 0.921 695 D HN 0.404 nan 8.370 nan 0.000 0.510 696 E N 0.171 120.380 120.200 0.015 0.000 2.489 696 E HA 0.048 4.396 4.350 -0.003 0.000 0.193 696 E C 0.171 176.777 176.600 0.009 0.000 1.057 696 E CA -0.084 56.321 56.400 0.009 0.000 0.866 696 E CB 0.927 30.633 29.700 0.011 0.000 0.916 696 E HN -0.007 nan 8.360 nan 0.000 0.500 697 V N 3.283 123.215 119.914 0.030 0.000 2.415 697 V HA 0.013 4.131 4.120 -0.003 0.000 0.267 697 V C 0.762 176.866 176.094 0.017 0.000 1.042 697 V CA -0.091 62.235 62.300 0.042 0.000 1.000 697 V CB 0.408 32.280 31.823 0.083 0.000 1.015 697 V HN 0.220 nan 8.190 nan 0.000 0.478 698 T N 3.671 118.216 114.554 -0.016 0.000 2.874 698 T HA 0.342 4.691 4.350 -0.003 0.000 0.281 698 T C -1.678 173.021 174.700 -0.002 0.000 0.994 698 T CA -1.821 60.267 62.100 -0.020 0.000 1.015 698 T CB 1.473 70.311 68.868 -0.051 0.000 1.028 698 T HN 0.349 nan 8.240 nan 0.000 0.523 699 P HA -0.081 nan 4.420 nan 0.000 0.215 699 P C 1.464 178.769 177.300 0.009 0.000 1.153 699 P CA 0.925 64.031 63.100 0.009 0.000 0.853 699 P CB -0.035 31.666 31.700 0.001 0.000 0.788 700 N N -1.335 117.360 118.700 -0.009 0.000 2.188 700 N HA -0.106 4.632 4.740 -0.003 0.000 0.184 700 N C 1.636 177.153 175.510 0.012 0.000 1.018 700 N CA 1.241 54.286 53.050 -0.008 0.000 0.858 700 N CB -0.582 37.889 38.487 -0.026 0.000 0.989 700 N HN 0.030 nan 8.380 nan 0.000 0.426 701 M N -0.381 119.205 119.600 -0.023 0.000 2.086 701 M HA -0.120 4.359 4.480 -0.003 0.000 0.261 701 M C 2.289 178.732 176.300 0.238 0.000 1.067 701 M CA 1.283 56.587 55.300 0.006 0.000 1.116 701 M CB -0.167 32.338 32.600 -0.158 0.000 1.348 701 M HN 0.132 nan 8.290 nan 0.000 0.407 702 R N 0.286 120.878 120.500 0.154 0.000 2.096 702 R HA -0.163 4.176 4.340 -0.003 0.000 0.235 702 R C 2.294 178.663 176.300 0.116 0.000 1.127 702 R CA 1.573 57.772 56.100 0.166 0.000 0.968 702 R CB -0.202 30.171 30.300 0.122 0.000 0.861 702 R HN 0.266 nan 8.270 nan 0.000 0.440 703 R N 0.400 120.939 120.500 0.064 0.000 2.083 703 R HA -0.168 4.171 4.340 -0.003 0.000 0.237 703 R C 2.140 178.442 176.300 0.004 0.000 1.137 703 R CA 2.050 58.153 56.100 0.004 0.000 0.951 703 R CB -0.093 30.200 30.300 -0.012 0.000 0.851 703 R HN 0.419 nan 8.270 nan 0.000 0.434 704 Q N -0.512 119.332 119.800 0.074 0.000 2.119 704 Q HA -0.072 4.266 4.340 -0.003 0.000 0.201 704 Q C 2.129 178.182 176.000 0.088 0.000 0.972 704 Q CA 1.291 57.125 55.803 0.051 0.000 0.847 704 Q CB -0.032 28.801 28.738 0.158 0.000 0.903 704 Q HN 0.429 nan 8.270 nan 0.000 0.433 705 A N 1.820 124.773 122.820 0.222 0.000 1.930 705 A HA -0.209 4.110 4.320 -0.003 0.000 0.217 705 A C 2.057 179.721 177.584 0.132 0.000 1.175 705 A CA 1.531 53.691 52.037 0.206 0.000 0.627 705 A CB -0.390 18.771 19.000 0.269 0.000 0.815 705 A HN 0.220 nan 8.150 nan 0.000 0.443 706 K N -0.186 120.233 120.400 0.031 0.000 2.057 706 K HA -0.103 4.216 4.320 -0.003 0.000 0.207 706 K C 2.107 178.723 176.600 0.027 0.000 1.049 706 K CA 1.277 57.447 56.287 -0.196 0.000 0.931 706 K CB -0.336 31.902 32.500 -0.437 0.000 0.714 706 K HN 0.354 nan 8.250 nan 0.000 0.440 707 A N 0.565 123.366 122.820 -0.031 0.000 1.972 707 A HA -0.086 4.232 4.320 -0.003 0.000 0.219 707 A C 2.186 179.754 177.584 -0.026 0.000 1.169 707 A CA 1.466 53.476 52.037 -0.045 0.000 0.635 707 A CB -0.462 18.461 19.000 -0.128 0.000 0.810 707 A HN 0.186 nan 8.150 nan 0.000 0.446 708 V N 0.821 120.702 119.914 -0.056 0.000 2.358 708 V HA -0.230 3.889 4.120 -0.003 0.000 0.246 708 V C 2.298 178.280 176.094 -0.187 0.000 1.047 708 V CA 2.016 64.240 62.300 -0.127 0.000 1.035 708 V CB -0.912 30.872 31.823 -0.066 0.000 0.658 708 V HN 0.538 nan 8.190 nan 0.000 0.452 709 N N -0.034 118.625 118.700 -0.068 0.000 2.120 709 N HA -0.139 4.600 4.740 -0.003 0.000 0.188 709 N C 1.693 177.068 175.510 -0.225 0.000 1.024 709 N CA 1.565 54.543 53.050 -0.119 0.000 0.852 709 N CB -0.444 38.090 38.487 0.078 0.000 1.003 709 N HN 0.449 nan 8.380 nan 0.000 0.424 710 F N 0.892 120.692 119.950 -0.250 0.000 2.146 710 F HA 0.001 4.526 4.527 -0.003 0.000 0.298 710 F C 2.519 178.022 175.800 -0.495 0.000 1.096 710 F CA 1.188 58.906 58.000 -0.470 0.000 1.275 710 F CB -0.824 37.943 39.000 -0.388 0.000 1.008 710 F HN 0.077 nan 8.300 nan 0.000 0.480 711 G N 0.301 109.063 108.800 -0.064 0.000 2.422 711 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.218 711 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.218 711 G C 1.728 176.580 174.900 -0.081 0.000 1.146 711 G CA 0.769 45.856 45.100 -0.022 0.000 0.769 711 G HN 0.189 nan 8.290 nan 0.000 0.547 712 I N 0.842 121.279 120.570 -0.222 0.000 2.226 712 I HA -0.108 4.061 4.170 -0.003 0.000 0.245 712 I C 2.948 179.012 176.117 -0.088 0.000 1.100 712 I CA 0.785 61.951 61.300 -0.223 0.000 1.374 712 I CB -0.979 36.740 38.000 -0.468 0.000 1.057 712 I HN 0.041 nan 8.210 nan 0.000 0.413 713 V N 0.043 119.855 119.914 -0.170 0.000 2.358 713 V HA -0.270 3.848 4.120 -0.003 0.000 0.246 713 V C 2.335 178.461 176.094 0.053 0.000 1.047 713 V CA 1.535 63.763 62.300 -0.121 0.000 1.035 713 V CB -0.811 30.829 31.823 -0.306 0.000 0.658 713 V HN 0.260 nan 8.190 nan 0.000 0.452 714 Y N 0.671 120.992 120.300 0.035 0.000 2.509 714 Y HA 0.363 4.912 4.550 -0.003 0.000 0.293 714 Y C 1.558 177.491 175.900 0.055 0.000 1.133 714 Y CA 0.253 58.389 58.100 0.059 0.000 1.283 714 Y CB -0.688 37.820 38.460 0.080 0.000 1.001 714 Y HN 0.361 nan 8.280 nan 0.000 0.555 715 G N 0.714 109.627 108.800 0.189 0.000 2.798 715 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.658 715 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.658 715 G C -0.644 174.314 174.900 0.097 0.000 1.148 715 G CA -0.748 44.429 45.100 0.127 0.000 1.200 715 G HN 0.130 nan 8.290 nan 0.000 0.519 716 I N 1.828 122.446 120.570 0.080 0.000 2.892 716 I HA 0.604 4.773 4.170 -0.003 0.000 0.287 716 I C 0.803 176.961 176.117 0.068 0.000 1.205 716 I CA 1.098 62.430 61.300 0.054 0.000 1.409 716 I CB 1.312 39.327 38.000 0.025 0.000 1.367 716 I HN 1.485 nan 8.210 nan 0.000 0.597 717 S N 3.106 118.843 115.700 0.061 0.000 2.560 717 S HA 0.300 4.769 4.470 -0.003 0.000 0.283 717 S C 0.005 174.662 174.600 0.095 0.000 1.141 717 S CA -0.288 57.964 58.200 0.086 0.000 0.902 717 S CB 0.951 64.191 63.200 0.067 0.000 1.104 717 S HN 0.677 nan 8.310 nan 0.000 0.454 718 D N 1.894 122.372 120.400 0.129 0.000 2.123 718 D HA -0.232 4.406 4.640 -0.003 0.000 0.196 718 D C 1.439 177.813 176.300 0.123 0.000 0.992 718 D CA 1.625 55.698 54.000 0.122 0.000 0.833 718 D CB -0.543 40.342 40.800 0.140 0.000 0.954 718 D HN 0.618 nan 8.370 nan 0.000 0.455 719 Y N 1.548 121.876 120.300 0.047 0.000 2.181 719 Y HA -0.036 4.513 4.550 -0.003 0.000 0.288 719 Y C 2.571 178.481 175.900 0.017 0.000 1.146 719 Y CA 2.056 60.177 58.100 0.035 0.000 1.164 719 Y CB -0.648 37.839 38.460 0.045 0.000 0.982 719 Y HN 0.032 nan 8.280 nan 0.000 0.515 720 G N 0.318 109.105 108.800 -0.022 0.000 2.433 720 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.216 720 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.216 720 G C 1.581 176.404 174.900 -0.128 0.000 1.186 720 G CA 1.074 46.111 45.100 -0.106 0.000 0.779 720 G HN 0.441 nan 8.290 nan 0.000 0.543 721 L N 1.370 122.546 121.223 -0.078 0.000 2.093 721 L HA 0.199 4.538 4.340 -0.003 0.000 0.208 721 L C 3.061 179.849 176.870 -0.137 0.000 1.085 721 L CA 1.918 56.696 54.840 -0.102 0.000 0.755 721 L CB -0.676 41.327 42.059 -0.093 0.000 0.904 721 L HN 0.246 nan 8.230 nan 0.000 0.435 722 A N -1.189 121.556 122.820 -0.125 0.000 1.908 722 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 722 A C 2.149 179.638 177.584 -0.158 0.000 1.181 722 A CA 1.655 53.623 52.037 -0.115 0.000 0.627 722 A CB -0.470 18.487 19.000 -0.071 0.000 0.818 722 A HN 0.573 nan 8.150 nan 0.000 0.445 723 Q N -0.026 119.625 119.800 -0.250 0.000 2.079 723 Q HA -0.127 4.212 4.340 -0.003 0.000 0.200 723 Q C 1.789 177.704 176.000 -0.142 0.000 0.974 723 Q CA 1.687 57.354 55.803 -0.227 0.000 0.840 723 Q CB -0.691 27.846 28.738 -0.336 0.000 0.898 723 Q HN 0.846 nan 8.270 nan 0.000 0.430 724 N N 0.153 118.772 118.700 -0.136 0.000 2.166 724 N HA -0.083 4.655 4.740 -0.003 0.000 0.186 724 N C 1.395 176.838 175.510 -0.112 0.000 1.019 724 N CA 0.655 53.641 53.050 -0.106 0.000 0.856 724 N CB 0.060 38.491 38.487 -0.093 0.000 0.993 724 N HN 0.131 nan 8.380 nan 0.000 0.426 725 L N 0.376 121.520 121.223 -0.132 0.000 2.640 725 L HA 0.180 4.519 4.340 -0.003 0.000 0.230 725 L C -0.247 176.570 176.870 -0.088 0.000 1.123 725 L CA -0.154 54.606 54.840 -0.132 0.000 0.900 725 L CB -0.043 41.886 42.059 -0.216 0.000 1.146 725 L HN 0.137 nan 8.230 nan 0.000 0.484 726 N N 2.058 120.712 118.700 -0.076 0.000 2.696 726 N HA -0.181 4.557 4.740 -0.003 0.000 0.256 726 N C -0.510 174.986 175.510 -0.024 0.000 1.031 726 N CA 1.224 54.248 53.050 -0.044 0.000 0.730 726 N CB -1.196 37.275 38.487 -0.026 0.000 0.894 726 N HN 0.541 nan 8.380 nan 0.000 0.544 727 I N -3.942 116.612 120.570 -0.026 0.000 3.239 727 I HA 0.610 4.779 4.170 -0.003 0.000 0.314 727 I C 0.736 176.868 176.117 0.025 0.000 1.126 727 I CA -1.119 60.189 61.300 0.014 0.000 0.973 727 I CB 1.876 39.895 38.000 0.032 0.000 1.252 727 I HN 0.056 nan 8.210 nan 0.000 0.463 728 S N 1.124 116.858 115.700 0.056 0.000 2.600 728 S HA 0.270 4.739 4.470 -0.003 0.000 0.265 728 S C 0.945 175.589 174.600 0.074 0.000 1.325 728 S CA -0.343 57.895 58.200 0.063 0.000 1.002 728 S CB 1.419 64.660 63.200 0.069 0.000 0.921 728 S HN 0.892 nan 8.310 nan 0.000 0.554 729 R N 0.932 121.482 120.500 0.083 0.000 2.096 729 R HA -0.092 4.247 4.340 -0.003 0.000 0.235 729 R C 2.266 178.629 176.300 0.105 0.000 1.127 729 R CA 1.643 57.804 56.100 0.102 0.000 0.968 729 R CB -0.339 30.036 30.300 0.125 0.000 0.861 729 R HN 0.844 nan 8.270 nan 0.000 0.440 730 K N 0.516 120.973 120.400 0.095 0.000 2.057 730 K HA -0.153 4.165 4.320 -0.003 0.000 0.206 730 K C 1.667 178.339 176.600 0.119 0.000 1.050 730 K CA 1.731 58.074 56.287 0.093 0.000 0.935 730 K CB 0.088 32.631 32.500 0.073 0.000 0.715 730 K HN 0.279 nan 8.250 nan 0.000 0.439 731 E N -0.048 120.235 120.200 0.139 0.000 2.072 731 E HA -0.175 4.173 4.350 -0.003 0.000 0.191 731 E C 1.966 178.768 176.600 0.337 0.000 0.985 731 E CA 0.988 57.515 56.400 0.212 0.000 0.801 731 E CB -0.090 29.744 29.700 0.223 0.000 0.750 731 E HN 0.410 nan 8.360 nan 0.000 0.452 732 A N 1.615 124.574 122.820 0.231 0.000 1.902 732 A HA -0.109 4.210 4.320 -0.003 0.000 0.217 732 A C 2.425 180.141 177.584 0.220 0.000 1.181 732 A CA 1.628 53.785 52.037 0.200 0.000 0.623 732 A CB -0.660 18.381 19.000 0.068 0.000 0.818 732 A HN 0.289 nan 8.150 nan 0.000 0.443 733 A N -0.113 122.808 122.820 0.169 0.000 1.940 733 A HA -0.204 4.114 4.320 -0.003 0.000 0.219 733 A C 1.899 179.573 177.584 0.150 0.000 1.176 733 A CA 1.734 53.861 52.037 0.149 0.000 0.631 733 A CB -0.529 18.546 19.000 0.125 0.000 0.814 733 A HN 0.672 nan 8.150 nan 0.000 0.446 734 E N -1.240 119.049 120.200 0.147 0.000 2.072 734 E HA -0.154 4.195 4.350 -0.003 0.000 0.191 734 E C 1.685 178.311 176.600 0.043 0.000 0.985 734 E CA 1.174 57.616 56.400 0.070 0.000 0.801 734 E CB -0.299 29.408 29.700 0.012 0.000 0.750 734 E HN 0.696 nan 8.360 nan 0.000 0.452 735 F N 1.035 120.999 119.950 0.023 0.000 2.095 735 F HA -0.191 4.335 4.527 -0.003 0.000 0.298 735 F C 2.252 178.034 175.800 -0.031 0.000 1.104 735 F CA 1.139 59.130 58.000 -0.015 0.000 1.232 735 F CB -0.266 38.727 39.000 -0.011 0.000 0.987 735 F HN -0.027 nan 8.300 nan 0.000 0.475 736 I N -0.219 120.450 120.570 0.165 0.000 2.226 736 I HA -0.299 3.869 4.170 -0.003 0.000 0.245 736 I C 2.479 178.617 176.117 0.036 0.000 1.100 736 I CA 1.724 63.018 61.300 -0.009 0.000 1.374 736 I CB -0.552 37.463 38.000 0.026 0.000 1.057 736 I HN 0.210 nan 8.210 nan 0.000 0.413 737 E N 1.102 121.387 120.200 0.142 0.000 2.051 737 E HA -0.238 4.110 4.350 -0.003 0.000 0.192 737 E C 2.394 179.074 176.600 0.133 0.000 0.991 737 E CA 1.050 57.564 56.400 0.190 0.000 0.799 737 E CB 0.110 29.889 29.700 0.131 0.000 0.748 737 E HN 0.262 nan 8.360 nan 0.000 0.449 738 R N -0.181 120.348 120.500 0.048 0.000 2.096 738 R HA -0.172 4.166 4.340 -0.003 0.000 0.235 738 R C 2.255 178.557 176.300 0.003 0.000 1.127 738 R CA 1.380 57.469 56.100 -0.017 0.000 0.968 738 R CB -1.112 29.114 30.300 -0.123 0.000 0.861 738 R HN 0.420 nan 8.270 nan 0.000 0.440 739 Y N 0.639 120.892 120.300 -0.078 0.000 2.145 739 Y HA -0.214 4.334 4.550 -0.003 0.000 0.286 739 Y C 1.905 177.852 175.900 0.078 0.000 1.145 739 Y CA 1.472 59.552 58.100 -0.034 0.000 1.148 739 Y CB -0.413 37.933 38.460 -0.190 0.000 0.981 739 Y HN -0.140 nan 8.280 nan 0.000 0.507 740 F N 0.981 121.116 119.950 0.308 0.000 2.365 740 F HA -0.102 4.424 4.527 -0.003 0.000 0.300 740 F C 2.162 177.983 175.800 0.035 0.000 1.090 740 F CA 1.322 59.445 58.000 0.206 0.000 1.408 740 F CB -0.669 38.456 39.000 0.209 0.000 1.060 740 F HN 0.220 nan 8.300 nan 0.000 0.534 741 E N -0.794 119.489 120.200 0.139 0.000 2.152 741 E HA -0.107 4.241 4.350 -0.003 0.000 0.192 741 E C 2.168 178.696 176.600 -0.120 0.000 0.983 741 E CA 1.300 57.709 56.400 0.016 0.000 0.818 741 E CB -0.203 29.490 29.700 -0.012 0.000 0.758 741 E HN 0.225 nan 8.360 nan 0.000 0.467 742 S N 0.085 115.623 115.700 -0.270 0.000 2.446 742 S HA 0.049 4.518 4.470 -0.003 0.000 0.225 742 S C 0.285 174.349 174.600 -0.893 0.000 1.016 742 S CA 0.492 58.322 58.200 -0.616 0.000 0.943 742 S CB 0.182 62.881 63.200 -0.834 0.000 0.786 742 S HN 0.102 nan 8.310 nan 0.000 0.508 743 F N 1.611 121.424 119.950 -0.228 0.000 2.523 743 F HA 0.361 4.887 4.527 -0.002 0.000 0.322 743 F C -1.912 173.925 175.800 0.062 0.000 1.361 743 F CA -2.368 55.544 58.000 -0.147 0.000 1.151 743 F CB 1.168 39.957 39.000 -0.351 0.000 1.391 743 F HN -0.025 nan 8.300 nan 0.000 0.566 744 P HA -0.119 nan 4.420 nan 0.000 0.220 744 P C 1.675 179.053 177.300 0.131 0.000 1.148 744 P CA 1.400 64.574 63.100 0.122 0.000 0.803 744 P CB 0.371 32.098 31.700 0.044 0.000 0.782 745 G N 0.358 109.247 108.800 0.149 0.000 2.408 745 G HA2 -0.163 3.796 3.960 -0.003 0.000 0.217 745 G HA3 -0.163 3.796 3.960 -0.003 0.000 0.217 745 G C 1.721 176.741 174.900 0.200 0.000 1.150 745 G CA 0.491 45.674 45.100 0.138 0.000 0.776 745 G HN 0.164 nan 8.290 nan 0.000 0.542 746 V N 0.760 120.850 119.914 0.293 0.000 2.407 746 V HA -0.145 3.973 4.120 -0.003 0.000 0.248 746 V C 2.671 178.987 176.094 0.371 0.000 1.055 746 V CA 2.180 64.715 62.300 0.391 0.000 1.049 746 V CB -0.341 31.795 31.823 0.521 0.000 0.662 746 V HN 0.412 nan 8.190 nan 0.000 0.455 747 K N 0.316 120.866 120.400 0.250 0.000 2.026 747 K HA -0.243 4.075 4.320 -0.003 0.000 0.208 747 K C 2.427 178.920 176.600 -0.178 0.000 1.048 747 K CA 1.867 57.977 56.287 -0.295 0.000 0.929 747 K CB -0.201 32.076 32.500 -0.372 0.000 0.713 747 K HN 0.314 nan 8.250 nan 0.000 0.439 748 R N -0.316 120.165 120.500 -0.031 0.000 2.083 748 R HA -0.224 4.115 4.340 -0.003 0.000 0.237 748 R C 2.410 178.711 176.300 0.002 0.000 1.137 748 R CA 1.905 57.992 56.100 -0.021 0.000 0.951 748 R CB -0.553 29.759 30.300 0.022 0.000 0.851 748 R HN 0.364 nan 8.270 nan 0.000 0.434 749 Y N 0.811 121.104 120.300 -0.012 0.000 2.128 749 Y HA -0.236 4.312 4.550 -0.003 0.000 0.284 749 Y C 2.084 177.978 175.900 -0.010 0.000 1.154 749 Y CA 1.808 59.907 58.100 -0.001 0.000 1.149 749 Y CB -0.193 38.284 38.460 0.029 0.000 0.976 749 Y HN 0.027 nan 8.280 nan 0.000 0.505 750 M N 0.622 120.072 119.600 -0.251 0.000 2.117 750 M HA -0.199 4.279 4.480 -0.003 0.000 0.262 750 M C 1.964 178.087 176.300 -0.296 0.000 1.065 750 M CA 1.780 56.885 55.300 -0.324 0.000 1.114 750 M CB -1.187 31.376 32.600 -0.062 0.000 1.361 750 M HN 0.447 nan 8.290 nan 0.000 0.408 751 E N -0.002 120.059 120.200 -0.232 0.000 2.047 751 E HA -0.157 4.191 4.350 -0.003 0.000 0.191 751 E C 1.831 178.327 176.600 -0.173 0.000 0.987 751 E CA 0.967 57.259 56.400 -0.180 0.000 0.799 751 E CB -0.188 29.421 29.700 -0.152 0.000 0.752 751 E HN 0.486 nan 8.360 nan 0.000 0.449 752 N N 0.974 119.568 118.700 -0.177 0.000 2.188 752 N HA -0.134 4.604 4.740 -0.003 0.000 0.184 752 N C 1.783 177.179 175.510 -0.190 0.000 1.018 752 N CA 0.637 53.598 53.050 -0.147 0.000 0.858 752 N CB -0.183 38.250 38.487 -0.090 0.000 0.989 752 N HN 0.102 nan 8.380 nan 0.000 0.426 753 I N 0.477 120.847 120.570 -0.333 0.000 2.315 753 I HA -0.131 4.037 4.170 -0.003 0.000 0.248 753 I C 1.774 177.765 176.117 -0.211 0.000 1.117 753 I CA 0.752 61.861 61.300 -0.319 0.000 1.404 753 I CB -0.163 37.480 38.000 -0.595 0.000 1.071 753 I HN -0.148 nan 8.210 nan 0.000 0.419 754 V N 0.332 120.126 119.914 -0.200 0.000 2.358 754 V HA -0.241 3.877 4.120 -0.003 0.000 0.246 754 V C 2.514 178.545 176.094 -0.104 0.000 1.047 754 V CA 1.500 63.723 62.300 -0.129 0.000 1.035 754 V CB -0.764 30.991 31.823 -0.113 0.000 0.658 754 V HN 0.421 nan 8.190 nan 0.000 0.452 755 Q N -0.198 119.538 119.800 -0.108 0.000 2.119 755 Q HA -0.188 4.151 4.340 -0.003 0.000 0.201 755 Q C 2.236 178.181 176.000 -0.093 0.000 0.972 755 Q CA 1.645 57.396 55.803 -0.086 0.000 0.847 755 Q CB -0.311 28.380 28.738 -0.078 0.000 0.903 755 Q HN 0.783 nan 8.270 nan 0.000 0.433 756 E N 0.193 120.324 120.200 -0.115 0.000 2.077 756 E HA -0.162 4.187 4.350 -0.003 0.000 0.193 756 E C 1.807 178.309 176.600 -0.164 0.000 0.989 756 E CA 1.021 57.339 56.400 -0.136 0.000 0.800 756 E CB 0.030 29.645 29.700 -0.140 0.000 0.746 756 E HN 0.276 nan 8.360 nan 0.000 0.452 757 A N 1.463 124.198 122.820 -0.141 0.000 1.940 757 A HA -0.238 4.081 4.320 -0.003 0.000 0.219 757 A C 2.115 179.651 177.584 -0.080 0.000 1.176 757 A CA 1.842 53.806 52.037 -0.121 0.000 0.631 757 A CB -0.493 18.462 19.000 -0.074 0.000 0.814 757 A HN 0.228 nan 8.150 nan 0.000 0.446 758 K N -0.893 119.468 120.400 -0.065 0.000 2.062 758 K HA -0.169 4.149 4.320 -0.003 0.000 0.205 758 K C 2.364 178.941 176.600 -0.038 0.000 1.051 758 K CA 1.373 57.638 56.287 -0.037 0.000 0.941 758 K CB -0.186 32.293 32.500 -0.035 0.000 0.719 758 K HN 0.541 nan 8.250 nan 0.000 0.440 759 Q N 1.079 120.841 119.800 -0.063 0.000 2.016 759 Q HA -0.163 4.176 4.340 -0.003 0.000 0.200 759 Q C 1.567 177.528 176.000 -0.064 0.000 0.978 759 Q CA 1.730 57.499 55.803 -0.058 0.000 0.833 759 Q CB 0.126 28.823 28.738 -0.069 0.000 0.895 759 Q HN 0.266 nan 8.270 nan 0.000 0.427 760 K N -1.536 118.778 120.400 -0.143 0.000 2.243 760 K HA 0.048 4.366 4.320 -0.003 0.000 0.201 760 K C 1.142 177.716 176.600 -0.044 0.000 1.051 760 K CA 0.668 56.837 56.287 -0.197 0.000 0.970 760 K CB 0.315 32.458 32.500 -0.596 0.000 0.755 760 K HN 0.477 nan 8.250 nan 0.000 0.465 761 G N 0.668 109.451 108.800 -0.027 0.000 2.176 761 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.232 761 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.232 761 G C -0.199 174.864 174.900 0.273 0.000 0.986 761 G CA 0.469 45.674 45.100 0.175 0.000 0.643 761 G HN 0.372 nan 8.290 nan 0.000 0.522 762 Y N -1.918 118.372 120.300 -0.017 0.000 2.689 762 Y HA 0.745 5.293 4.550 -0.002 0.000 0.333 762 Y C -0.340 175.485 175.900 -0.125 0.000 1.208 762 Y CA -1.296 56.709 58.100 -0.160 0.000 1.055 762 Y CB 0.886 39.023 38.460 -0.538 0.000 1.304 762 Y HN 0.978 nan 8.280 nan 0.000 0.455 763 V N -0.796 119.122 119.914 0.006 0.000 2.960 763 V HA 0.999 5.117 4.120 -0.003 0.000 0.315 763 V C -0.394 175.761 176.094 0.101 0.000 1.087 763 V CA -0.215 62.075 62.300 -0.018 0.000 0.982 763 V CB 1.291 33.115 31.823 0.001 0.000 1.039 763 V HN 1.362 nan 8.190 nan 0.000 0.437 764 T N -0.690 113.918 114.554 0.089 0.000 2.916 764 T HA 0.825 5.173 4.350 -0.003 0.000 0.292 764 T C -0.019 174.740 174.700 0.099 0.000 1.064 764 T CA -0.010 62.159 62.100 0.114 0.000 1.011 764 T CB 1.732 70.690 68.868 0.150 0.000 1.152 764 T HN 1.454 nan 8.240 nan 0.000 0.510 765 T N -0.849 113.762 114.554 0.096 0.000 2.937 765 T HA 0.524 4.872 4.350 -0.003 0.000 0.283 765 T C 1.503 176.257 174.700 0.089 0.000 1.012 765 T CA -1.118 61.026 62.100 0.074 0.000 0.997 765 T CB 0.688 69.580 68.868 0.040 0.000 1.136 765 T HN 0.517 nan 8.240 nan 0.000 0.551 766 L N -0.240 121.009 121.223 0.043 0.000 2.051 766 L HA -0.035 4.303 4.340 -0.003 0.000 0.214 766 L C 1.912 178.745 176.870 -0.061 0.000 1.076 766 L CA 1.439 56.289 54.840 0.017 0.000 0.758 766 L CB -0.447 41.593 42.059 -0.031 0.000 0.890 766 L HN 0.596 nan 8.230 nan 0.000 0.433 767 L N -0.917 120.257 121.223 -0.082 0.000 2.728 767 L HA 0.106 4.445 4.340 -0.003 0.000 0.235 767 L C 0.103 176.888 176.870 -0.142 0.000 1.197 767 L CA -0.242 54.481 54.840 -0.196 0.000 0.992 767 L CB -0.409 41.582 42.059 -0.114 0.000 1.263 767 L HN 0.339 nan 8.230 nan 0.000 0.484 768 H N -1.383 117.691 119.070 0.008 0.000 3.022 768 H HA -0.164 4.391 4.556 -0.003 0.000 0.258 768 H C 0.881 176.197 175.328 -0.020 0.000 1.212 768 H CA 0.415 56.466 56.048 0.005 0.000 1.126 768 H CB -1.404 28.362 29.762 0.005 0.000 1.267 768 H HN 0.415 nan 8.280 nan 0.000 0.345 769 R N 1.495 122.043 120.500 0.081 0.000 2.641 769 R HA 0.386 4.725 4.340 -0.003 0.000 0.269 769 R C 0.716 177.003 176.300 -0.023 0.000 1.074 769 R CA -0.163 55.936 56.100 -0.002 0.000 1.133 769 R CB 0.755 31.044 30.300 -0.018 0.000 1.029 769 R HN 0.487 nan 8.270 nan 0.000 0.488 770 R N 1.929 122.364 120.500 -0.107 0.000 2.837 770 R HA 0.508 4.846 4.340 -0.003 0.000 0.271 770 R C -1.296 174.889 176.300 -0.193 0.000 0.993 770 R CA -1.095 54.913 56.100 -0.154 0.000 0.931 770 R CB 1.686 31.773 30.300 -0.355 0.000 1.206 770 R HN 0.531 nan 8.270 nan 0.000 0.474 771 R N 2.234 122.633 120.500 -0.169 0.000 2.510 771 R HA 0.266 4.605 4.340 -0.003 0.000 0.294 771 R C -1.517 174.720 176.300 -0.104 0.000 1.056 771 R CA -0.656 55.383 56.100 -0.102 0.000 0.918 771 R CB 1.220 31.515 30.300 -0.008 0.000 1.187 771 R HN 0.666 nan 8.270 nan 0.000 0.437 772 Y N 3.992 124.341 120.300 0.082 0.000 2.346 772 Y HA 0.252 4.800 4.550 -0.002 0.000 0.330 772 Y C 0.453 176.403 175.900 0.083 0.000 1.178 772 Y CA -0.120 58.047 58.100 0.112 0.000 1.331 772 Y CB 1.042 39.542 38.460 0.066 0.000 1.253 772 Y HN 0.399 nan 8.280 nan 0.000 0.529 773 L N 6.175 127.533 121.223 0.224 0.000 2.529 773 L HA 0.249 4.588 4.340 -0.003 0.000 0.246 773 L C -1.721 175.219 176.870 0.115 0.000 1.394 773 L CA -1.356 53.565 54.840 0.135 0.000 0.906 773 L CB 1.187 43.296 42.059 0.083 0.000 1.170 773 L HN 0.510 nan 8.230 nan 0.000 0.501 774 P HA -0.163 nan 4.420 nan 0.000 0.218 774 P C 0.501 177.834 177.300 0.056 0.000 1.148 774 P CA 1.124 64.272 63.100 0.080 0.000 0.822 774 P CB 0.439 32.177 31.700 0.063 0.000 0.784 775 D N -0.449 119.983 120.400 0.054 0.000 2.378 775 D HA -0.071 4.567 4.640 -0.003 0.000 0.222 775 D C 1.712 178.032 176.300 0.033 0.000 0.980 775 D CA 0.257 54.283 54.000 0.043 0.000 0.907 775 D CB -0.719 40.111 40.800 0.050 0.000 0.899 775 D HN 0.154 nan 8.370 nan 0.000 0.527 776 I N 0.762 121.352 120.570 0.033 0.000 2.567 776 I HA -0.190 3.978 4.170 -0.003 0.000 0.257 776 I C 1.688 177.809 176.117 0.006 0.000 1.184 776 I CA 1.250 62.557 61.300 0.013 0.000 1.451 776 I CB -0.131 37.876 38.000 0.012 0.000 1.089 776 I HN -0.029 nan 8.210 nan 0.000 0.441 777 T N -3.301 111.263 114.554 0.017 0.000 3.134 777 T HA 0.232 4.581 4.350 -0.003 0.000 0.260 777 T C 0.838 175.549 174.700 0.019 0.000 1.027 777 T CA 0.042 62.151 62.100 0.015 0.000 0.913 777 T CB -0.517 68.362 68.868 0.018 0.000 1.046 777 T HN 0.198 nan 8.240 nan 0.000 0.553 778 S N 1.872 117.584 115.700 0.020 0.000 2.568 778 S HA 0.131 4.599 4.470 -0.003 0.000 0.282 778 S C 1.590 176.208 174.600 0.031 0.000 1.338 778 S CA -0.655 57.560 58.200 0.026 0.000 1.045 778 S CB 0.536 63.753 63.200 0.029 0.000 0.873 778 S HN 0.710 nan 8.310 nan 0.000 0.516 779 R N 3.063 123.586 120.500 0.038 0.000 2.297 779 R HA 0.148 4.486 4.340 -0.003 0.000 0.197 779 R C 0.458 176.799 176.300 0.069 0.000 0.943 779 R CA -0.036 56.093 56.100 0.048 0.000 1.038 779 R CB -0.293 30.031 30.300 0.040 0.000 0.957 779 R HN 0.494 nan 8.270 nan 0.000 0.484 780 N N 1.203 119.943 118.700 0.067 0.000 2.408 780 N HA -0.046 4.692 4.740 -0.003 0.000 0.257 780 N C 0.108 175.684 175.510 0.111 0.000 1.064 780 N CA -0.287 52.819 53.050 0.093 0.000 0.952 780 N CB 0.634 39.167 38.487 0.076 0.000 1.093 780 N HN 0.038 nan 8.380 nan 0.000 0.490 781 F N 5.610 125.569 119.950 0.014 0.000 2.043 781 F HA -0.296 4.229 4.527 -0.002 0.000 0.297 781 F C 1.671 177.477 175.800 0.011 0.000 1.118 781 F CA 2.038 60.041 58.000 0.004 0.000 1.202 781 F CB -0.295 38.695 39.000 -0.016 0.000 0.965 781 F HN 0.644 nan 8.300 nan 0.000 0.482 782 N N -0.379 118.377 118.700 0.094 0.000 2.069 782 N HA -0.211 4.527 4.740 -0.003 0.000 0.191 782 N C 1.819 177.377 175.510 0.079 0.000 1.031 782 N CA 1.634 54.702 53.050 0.029 0.000 0.852 782 N CB -0.367 38.218 38.487 0.164 0.000 1.018 782 N HN 0.182 nan 8.380 nan 0.000 0.423 783 V N 1.260 121.245 119.914 0.117 0.000 2.295 783 V HA -0.229 3.889 4.120 -0.003 0.000 0.246 783 V C 2.351 178.493 176.094 0.080 0.000 1.049 783 V CA 1.581 63.966 62.300 0.142 0.000 1.024 783 V CB -0.550 31.322 31.823 0.081 0.000 0.648 783 V HN 0.307 nan 8.190 nan 0.000 0.447 784 R N -0.130 120.355 120.500 -0.025 0.000 2.115 784 R HA -0.150 4.188 4.340 -0.003 0.000 0.230 784 R C 2.609 178.824 176.300 -0.141 0.000 1.111 784 R CA 1.548 57.607 56.100 -0.068 0.000 0.976 784 R CB -0.375 29.871 30.300 -0.090 0.000 0.870 784 R HN 0.490 nan 8.270 nan 0.000 0.445 785 S N -0.207 115.309 115.700 -0.307 0.000 2.359 785 S HA -0.168 4.301 4.470 -0.003 0.000 0.224 785 S C 1.697 176.163 174.600 -0.223 0.000 1.035 785 S CA 1.369 59.328 58.200 -0.402 0.000 1.018 785 S CB -0.354 62.458 63.200 -0.647 0.000 0.876 785 S HN 0.431 nan 8.310 nan 0.000 0.448 786 F N 1.759 121.647 119.950 -0.104 0.000 2.126 786 F HA -0.056 4.470 4.527 -0.002 0.000 0.299 786 F C 2.662 178.444 175.800 -0.029 0.000 1.096 786 F CA 1.070 59.046 58.000 -0.041 0.000 1.255 786 F CB -0.616 38.371 39.000 -0.021 0.000 0.997 786 F HN 0.317 nan 8.300 nan 0.000 0.479 787 A N -0.023 122.887 122.820 0.149 0.000 1.902 787 A HA -0.213 4.106 4.320 -0.003 0.000 0.217 787 A C 2.055 179.662 177.584 0.037 0.000 1.181 787 A CA 1.887 53.975 52.037 0.084 0.000 0.623 787 A CB -0.733 18.299 19.000 0.053 0.000 0.818 787 A HN 0.460 nan 8.150 nan 0.000 0.443 788 E N -0.524 119.671 120.200 -0.009 0.000 2.106 788 E HA -0.175 4.174 4.350 -0.003 0.000 0.192 788 E C 2.288 178.882 176.600 -0.011 0.000 0.984 788 E CA 1.021 57.402 56.400 -0.033 0.000 0.806 788 E CB -0.192 29.465 29.700 -0.071 0.000 0.750 788 E HN 0.539 nan 8.360 nan 0.000 0.458 789 R N 0.214 120.715 120.500 0.002 0.000 2.115 789 R HA -0.011 4.327 4.340 -0.003 0.000 0.230 789 R C 2.334 178.680 176.300 0.077 0.000 1.111 789 R CA 1.108 57.230 56.100 0.036 0.000 0.976 789 R CB -0.123 30.190 30.300 0.021 0.000 0.870 789 R HN 0.196 nan 8.270 nan 0.000 0.445 790 M N -0.276 119.378 119.600 0.089 0.000 2.229 790 M HA -0.080 4.398 4.480 -0.003 0.000 0.264 790 M C 2.412 178.754 176.300 0.069 0.000 1.063 790 M CA 1.446 56.802 55.300 0.094 0.000 1.114 790 M CB -0.147 32.512 32.600 0.099 0.000 1.387 790 M HN 0.215 nan 8.290 nan 0.000 0.420 791 A N 0.303 123.147 122.820 0.040 0.000 1.930 791 A HA -0.137 4.182 4.320 -0.003 0.000 0.217 791 A C 2.099 179.692 177.584 0.016 0.000 1.175 791 A CA 1.452 53.495 52.037 0.010 0.000 0.627 791 A CB -0.494 18.486 19.000 -0.034 0.000 0.815 791 A HN 0.456 nan 8.150 nan 0.000 0.443 792 M N -0.837 118.778 119.600 0.025 0.000 2.193 792 M HA -0.075 4.403 4.480 -0.003 0.000 0.265 792 M C 2.209 178.621 176.300 0.186 0.000 1.071 792 M CA 1.478 56.820 55.300 0.071 0.000 1.140 792 M CB -0.419 32.221 32.600 0.066 0.000 1.369 792 M HN 0.620 nan 8.290 nan 0.000 0.423 793 N N -0.113 118.675 118.700 0.147 0.000 2.207 793 N HA -0.107 4.631 4.740 -0.003 0.000 0.182 793 N C 1.370 176.957 175.510 0.130 0.000 1.020 793 N CA 1.549 54.691 53.050 0.154 0.000 0.858 793 N CB 0.095 38.681 38.487 0.165 0.000 0.991 793 N HN 0.198 nan 8.380 nan 0.000 0.427 794 T N 1.717 116.337 114.554 0.110 0.000 2.665 794 T HA -0.073 4.275 4.350 -0.003 0.000 0.268 794 T C -0.965 173.786 174.700 0.085 0.000 1.035 794 T CA 1.395 63.547 62.100 0.087 0.000 1.151 794 T CB -1.094 67.816 68.868 0.070 0.000 0.862 794 T HN 0.389 nan 8.240 nan 0.000 0.438 795 P HA 0.053 nan 4.420 nan 0.000 0.220 795 P C 1.247 178.584 177.300 0.062 0.000 1.148 795 P CA 0.832 63.997 63.100 0.108 0.000 0.803 795 P CB -0.125 31.691 31.700 0.192 0.000 0.782 796 I N -1.173 119.436 120.570 0.064 0.000 2.188 796 I HA -0.184 3.984 4.170 -0.003 0.000 0.237 796 I C 2.672 178.791 176.117 0.003 0.000 1.073 796 I CA 1.176 62.480 61.300 0.007 0.000 1.359 796 I CB -0.735 37.272 38.000 0.012 0.000 1.083 796 I HN -0.098 nan 8.210 nan 0.000 0.412 797 Q N 1.081 120.903 119.800 0.037 0.000 2.096 797 Q HA -0.187 4.151 4.340 -0.003 0.000 0.204 797 Q C 2.186 178.200 176.000 0.023 0.000 0.982 797 Q CA 2.045 57.869 55.803 0.034 0.000 0.850 797 Q CB -0.280 28.494 28.738 0.060 0.000 0.901 797 Q HN 0.591 nan 8.270 nan 0.000 0.422 798 G N -0.556 108.263 108.800 0.032 0.000 2.402 798 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.216 798 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.216 798 G C 1.466 176.370 174.900 0.008 0.000 1.162 798 G CA 0.850 45.967 45.100 0.028 0.000 0.777 798 G HN 0.325 nan 8.290 nan 0.000 0.539 799 S N 0.910 116.606 115.700 -0.007 0.000 2.402 799 S HA 0.058 4.526 4.470 -0.003 0.000 0.229 799 S C 2.740 177.294 174.600 -0.077 0.000 1.021 799 S CA 1.011 59.188 58.200 -0.037 0.000 0.974 799 S CB -0.242 62.934 63.200 -0.040 0.000 0.800 799 S HN 0.565 nan 8.310 nan 0.000 0.484 800 A N 1.502 124.274 122.820 -0.080 0.000 1.933 800 A HA 0.135 4.453 4.320 -0.003 0.000 0.218 800 A C 2.315 179.855 177.584 -0.073 0.000 1.175 800 A CA 1.604 53.567 52.037 -0.123 0.000 0.628 800 A CB -0.929 18.013 19.000 -0.096 0.000 0.814 800 A HN 0.503 nan 8.150 nan 0.000 0.444 801 A N 0.115 122.928 122.820 -0.012 0.000 1.898 801 A HA -0.146 4.172 4.320 -0.003 0.000 0.216 801 A C 1.765 179.357 177.584 0.013 0.000 1.181 801 A CA 1.763 53.819 52.037 0.031 0.000 0.620 801 A CB -0.557 18.481 19.000 0.063 0.000 0.819 801 A HN 0.441 nan 8.150 nan 0.000 0.442 802 D N 0.263 120.658 120.400 -0.008 0.000 2.104 802 D HA -0.154 4.485 4.640 -0.003 0.000 0.194 802 D C 1.860 178.139 176.300 -0.035 0.000 0.994 802 D CA 1.346 55.335 54.000 -0.018 0.000 0.830 802 D CB -0.392 40.387 40.800 -0.035 0.000 0.959 802 D HN 0.534 nan 8.370 nan 0.000 0.452 803 I N 0.662 121.189 120.570 -0.073 0.000 2.142 803 I HA -0.217 3.951 4.170 -0.003 0.000 0.240 803 I C 2.581 178.687 176.117 -0.017 0.000 1.078 803 I CA 0.725 61.969 61.300 -0.094 0.000 1.343 803 I CB -0.136 37.732 38.000 -0.221 0.000 1.046 803 I HN -0.043 nan 8.210 nan 0.000 0.405 804 I N 0.725 121.303 120.570 0.013 0.000 2.394 804 I HA -0.282 3.886 4.170 -0.003 0.000 0.251 804 I C 2.446 178.609 176.117 0.077 0.000 1.136 804 I CA 1.488 62.876 61.300 0.147 0.000 1.425 804 I CB -0.102 38.022 38.000 0.206 0.000 1.079 804 I HN 0.158 nan 8.210 nan 0.000 0.425 805 K N 0.541 120.963 120.400 0.036 0.000 2.057 805 K HA -0.245 4.073 4.320 -0.003 0.000 0.207 805 K C 2.171 178.776 176.600 0.007 0.000 1.049 805 K CA 1.497 57.793 56.287 0.014 0.000 0.931 805 K CB -0.127 32.382 32.500 0.015 0.000 0.714 805 K HN 0.243 nan 8.250 nan 0.000 0.440 806 K N 0.795 121.199 120.400 0.006 0.000 2.097 806 K HA -0.093 4.225 4.320 -0.003 0.000 0.205 806 K C 2.054 178.660 176.600 0.010 0.000 1.050 806 K CA 1.090 57.376 56.287 -0.002 0.000 0.938 806 K CB -0.055 32.437 32.500 -0.014 0.000 0.718 806 K HN 0.106 nan 8.250 nan 0.000 0.442 807 A N 1.184 124.027 122.820 0.039 0.000 1.940 807 A HA -0.187 4.131 4.320 -0.003 0.000 0.219 807 A C 2.101 179.695 177.584 0.015 0.000 1.176 807 A CA 1.755 53.822 52.037 0.050 0.000 0.631 807 A CB -0.475 18.602 19.000 0.128 0.000 0.814 807 A HN 0.355 nan 8.150 nan 0.000 0.446 808 M N -0.833 118.773 119.600 0.010 0.000 2.117 808 M HA -0.089 4.390 4.480 -0.003 0.000 0.262 808 M C 2.082 178.372 176.300 -0.018 0.000 1.065 808 M CA 1.543 56.836 55.300 -0.012 0.000 1.114 808 M CB -0.490 32.094 32.600 -0.027 0.000 1.361 808 M HN 0.396 nan 8.290 nan 0.000 0.408 809 I N 0.140 120.700 120.570 -0.016 0.000 2.179 809 I HA -0.297 3.872 4.170 -0.003 0.000 0.242 809 I C 1.850 177.954 176.117 -0.021 0.000 1.088 809 I CA 1.141 62.429 61.300 -0.019 0.000 1.357 809 I CB -0.577 37.412 38.000 -0.018 0.000 1.051 809 I HN 0.252 nan 8.210 nan 0.000 0.409 810 D N 0.679 121.068 120.400 -0.018 0.000 2.144 810 D HA -0.166 4.473 4.640 -0.003 0.000 0.199 810 D C 2.011 178.292 176.300 -0.032 0.000 0.984 810 D CA 1.076 55.062 54.000 -0.023 0.000 0.834 810 D CB -0.303 40.486 40.800 -0.018 0.000 0.955 810 D HN 0.163 nan 8.370 nan 0.000 0.465 811 L N 1.232 122.435 121.223 -0.033 0.000 2.017 811 L HA -0.139 4.200 4.340 -0.003 0.000 0.208 811 L C 1.589 178.431 176.870 -0.047 0.000 1.073 811 L CA 1.714 56.525 54.840 -0.048 0.000 0.745 811 L CB -0.801 41.229 42.059 -0.048 0.000 0.894 811 L HN -0.137 nan 8.230 nan 0.000 0.432 812 N N -0.155 118.525 118.700 -0.034 0.000 2.149 812 N HA -0.128 4.611 4.740 -0.003 0.000 0.188 812 N C 1.792 177.283 175.510 -0.031 0.000 1.019 812 N CA 1.469 54.502 53.050 -0.027 0.000 0.857 812 N CB -0.396 38.080 38.487 -0.018 0.000 0.997 812 N HN 0.547 nan 8.380 nan 0.000 0.426 813 A N 0.759 123.560 122.820 -0.033 0.000 1.898 813 A HA -0.076 4.243 4.320 -0.003 0.000 0.216 813 A C 2.152 179.712 177.584 -0.041 0.000 1.181 813 A CA 1.036 53.053 52.037 -0.033 0.000 0.620 813 A CB -0.183 18.799 19.000 -0.031 0.000 0.819 813 A HN 0.096 nan 8.150 nan 0.000 0.442 814 R N -0.301 120.169 120.500 -0.049 0.000 2.075 814 R HA 0.014 4.352 4.340 -0.003 0.000 0.232 814 R C 2.084 178.342 176.300 -0.070 0.000 1.126 814 R CA 1.105 57.169 56.100 -0.060 0.000 0.963 814 R CB -1.031 29.227 30.300 -0.070 0.000 0.858 814 R HN 0.582 nan 8.270 nan 0.000 0.435 815 L N 0.812 121.991 121.223 -0.073 0.000 2.079 815 L HA -0.184 4.155 4.340 -0.003 0.000 0.210 815 L C 2.700 179.534 176.870 -0.061 0.000 1.081 815 L CA 1.493 56.285 54.840 -0.081 0.000 0.752 815 L CB -0.434 41.582 42.059 -0.072 0.000 0.896 815 L HN 0.179 nan 8.230 nan 0.000 0.433 816 K N 0.445 120.818 120.400 -0.044 0.000 2.057 816 K HA -0.176 4.143 4.320 -0.003 0.000 0.206 816 K C 1.917 178.494 176.600 -0.039 0.000 1.050 816 K CA 1.343 57.610 56.287 -0.034 0.000 0.935 816 K CB 0.054 32.538 32.500 -0.027 0.000 0.715 816 K HN 0.329 nan 8.250 nan 0.000 0.439 817 E N 0.250 120.425 120.200 -0.043 0.000 2.110 817 E HA -0.155 4.194 4.350 -0.003 0.000 0.193 817 E C 1.561 178.132 176.600 -0.049 0.000 0.988 817 E CA 0.814 57.189 56.400 -0.042 0.000 0.804 817 E CB 0.118 29.792 29.700 -0.042 0.000 0.745 817 E HN 0.296 nan 8.360 nan 0.000 0.458 818 E N 0.324 120.487 120.200 -0.061 0.000 2.481 818 E HA -0.006 4.342 4.350 -0.003 0.000 0.195 818 E C 0.105 176.662 176.600 -0.070 0.000 1.047 818 E CA 0.097 56.454 56.400 -0.071 0.000 0.867 818 E CB 0.232 29.877 29.700 -0.092 0.000 0.858 818 E HN 0.010 nan 8.360 nan 0.000 0.513 819 R N -0.519 119.946 120.500 -0.059 0.000 3.651 819 R HA -0.155 4.184 4.340 -0.003 0.000 0.292 819 R C -0.441 175.818 176.300 -0.068 0.000 1.161 819 R CA 0.247 56.316 56.100 -0.052 0.000 0.787 819 R CB -2.674 27.599 30.300 -0.045 0.000 1.249 819 R HN 0.152 nan 8.270 nan 0.000 0.476 820 L N 0.056 121.225 121.223 -0.089 0.000 2.395 820 L HA 0.137 4.475 4.340 -0.003 0.000 0.269 820 L C 1.760 178.566 176.870 -0.107 0.000 1.133 820 L CA -0.076 54.686 54.840 -0.130 0.000 0.812 820 L CB 0.791 42.747 42.059 -0.172 0.000 1.125 820 L HN 0.228 nan 8.230 nan 0.000 0.452 821 Q N 1.688 121.395 119.800 -0.154 0.000 2.424 821 Q HA 0.147 4.485 4.340 -0.003 0.000 0.204 821 Q C 0.578 176.485 176.000 -0.155 0.000 0.933 821 Q CA -0.103 55.648 55.803 -0.086 0.000 0.929 821 Q CB 0.372 29.055 28.738 -0.092 0.000 1.037 821 Q HN 0.782 nan 8.270 nan 0.000 0.511 822 A N 2.308 124.949 122.820 -0.299 0.000 2.531 822 A HA 0.069 4.387 4.320 -0.003 0.000 0.236 822 A C -0.154 177.354 177.584 -0.127 0.000 1.062 822 A CA 0.293 52.126 52.037 -0.340 0.000 0.760 822 A CB -0.121 18.672 19.000 -0.346 0.000 0.995 822 A HN 0.435 nan 8.150 nan 0.000 0.501 823 H N -0.063 119.008 119.070 0.002 0.000 3.046 823 H HA 0.516 5.071 4.556 -0.002 0.000 0.361 823 H C -1.450 173.894 175.328 0.026 0.000 1.235 823 H CA -1.189 54.874 56.048 0.026 0.000 1.146 823 H CB 0.612 30.420 29.762 0.077 0.000 1.859 823 H HN 0.495 nan 8.280 nan 0.000 0.548 824 L N 2.094 123.443 121.223 0.210 0.000 2.456 824 L HA 0.033 4.372 4.340 -0.003 0.000 0.272 824 L C 0.933 177.906 176.870 0.171 0.000 1.189 824 L CA -0.134 54.781 54.840 0.125 0.000 0.846 824 L CB 0.628 42.715 42.059 0.046 0.000 1.111 824 L HN 0.585 nan 8.230 nan 0.000 0.475 825 L N 3.269 124.557 121.223 0.109 0.000 2.586 825 L HA 0.350 4.688 4.340 -0.003 0.000 0.204 825 L C -0.028 176.897 176.870 0.092 0.000 1.053 825 L CA 0.227 55.124 54.840 0.094 0.000 0.856 825 L CB 0.449 42.526 42.059 0.030 0.000 1.192 825 L HN 0.426 nan 8.230 nan 0.000 0.484 826 L N -0.762 120.468 121.223 0.012 0.000 2.479 826 L HA 0.481 4.819 4.340 -0.003 0.000 0.255 826 L C -1.141 175.693 176.870 -0.060 0.000 1.026 826 L CA -0.540 54.335 54.840 0.058 0.000 0.842 826 L CB 2.315 44.364 42.059 -0.017 0.000 1.444 826 L HN -0.098 nan 8.230 nan 0.000 0.409 827 Q N 1.240 120.972 119.800 -0.115 0.000 2.304 827 Q HA 0.486 4.825 4.340 -0.003 0.000 0.270 827 Q C -1.871 174.084 176.000 -0.076 0.000 1.035 827 Q CA -0.413 55.310 55.803 -0.134 0.000 0.781 827 Q CB 2.773 31.353 28.738 -0.264 0.000 1.261 827 Q HN 0.518 nan 8.270 nan 0.000 0.444 828 V N 6.310 126.195 119.914 -0.047 0.000 2.446 828 V HA 0.224 4.343 4.120 -0.003 0.000 0.257 828 V C 0.202 176.216 176.094 -0.134 0.000 1.036 828 V CA -0.289 61.918 62.300 -0.156 0.000 1.196 828 V CB -0.269 31.578 31.823 0.040 0.000 1.446 828 V HN 0.925 nan 8.190 nan 0.000 0.558 829 H N 1.667 120.811 119.070 0.124 0.000 4.988 829 H HA -0.215 4.340 4.556 -0.003 0.000 0.062 829 H C 1.295 176.701 175.328 0.130 0.000 0.573 829 H CA 2.251 58.369 56.048 0.117 0.000 0.989 829 H CB -0.945 28.893 29.762 0.127 0.000 0.461 829 H HN 0.819 nan 8.280 nan 0.000 0.781 830 D N 1.756 122.323 120.400 0.277 0.000 2.513 830 D HA 0.186 4.825 4.640 -0.003 0.000 0.222 830 D C 0.404 176.866 176.300 0.271 0.000 1.210 830 D CA 0.553 54.733 54.000 0.300 0.000 0.825 830 D CB 0.516 41.469 40.800 0.256 0.000 1.037 830 D HN 0.759 nan 8.370 nan 0.000 0.506 831 E N 0.002 120.304 120.200 0.169 0.000 2.390 831 E HA 0.578 4.926 4.350 -0.003 0.000 0.277 831 E C -1.416 175.219 176.600 0.059 0.000 0.939 831 E CA -1.073 55.385 56.400 0.096 0.000 0.769 831 E CB 1.791 31.561 29.700 0.117 0.000 1.251 831 E HN -0.038 nan 8.360 nan 0.000 0.450 832 L N 2.174 123.417 121.223 0.033 0.000 2.362 832 L HA 0.538 4.876 4.340 -0.003 0.000 0.275 832 L C -0.817 176.079 176.870 0.042 0.000 0.998 832 L CA -1.306 53.546 54.840 0.020 0.000 0.820 832 L CB 1.652 43.716 42.059 0.009 0.000 1.270 832 L HN 0.542 nan 8.230 nan 0.000 0.415 833 I N 4.235 124.801 120.570 -0.005 0.000 2.406 833 I HA 0.528 4.696 4.170 -0.003 0.000 0.290 833 I C -0.279 175.834 176.117 -0.008 0.000 0.999 833 I CA -0.424 60.847 61.300 -0.047 0.000 1.124 833 I CB 1.518 39.344 38.000 -0.291 0.000 1.289 833 I HN 0.390 nan 8.210 nan 0.000 0.441 834 L N 5.426 126.691 121.223 0.071 0.000 2.257 834 L HA 0.640 4.978 4.340 -0.003 0.000 0.257 834 L C -0.037 176.873 176.870 0.066 0.000 1.033 834 L CA -0.574 54.306 54.840 0.065 0.000 0.835 834 L CB 1.587 43.664 42.059 0.030 0.000 1.398 834 L HN 0.672 nan 8.230 nan 0.000 0.429 835 E N 0.246 120.449 120.200 0.005 0.000 2.340 835 E HA 0.918 5.267 4.350 -0.003 0.000 0.273 835 E C -1.584 174.934 176.600 -0.137 0.000 0.891 835 E CA -1.072 55.358 56.400 0.050 0.000 0.757 835 E CB 2.563 32.372 29.700 0.181 0.000 1.231 835 E HN 0.741 nan 8.360 nan 0.000 0.439 836 A N 2.408 125.085 122.820 -0.238 0.000 2.601 836 A HA 0.620 4.938 4.320 -0.003 0.000 0.291 836 A C -2.976 173.915 177.584 -1.155 0.000 1.075 836 A CA -1.447 50.051 52.037 -0.899 0.000 0.671 836 A CB 1.219 19.842 19.000 -0.627 0.000 1.277 836 A HN 0.505 nan 8.150 nan 0.000 0.417 837 P HA 0.079 nan 4.420 nan 0.000 0.267 837 P C 0.493 177.470 177.300 -0.539 0.000 1.200 837 P CA 0.118 62.517 63.100 -1.169 0.000 0.772 837 P CB 0.525 31.739 31.700 -0.810 0.000 0.855 838 K N 2.071 122.298 120.400 -0.287 0.000 2.211 838 K HA -0.206 4.113 4.320 -0.003 0.000 0.204 838 K C 0.802 177.280 176.600 -0.204 0.000 1.047 838 K CA 1.716 57.895 56.287 -0.180 0.000 0.935 838 K CB -0.408 32.060 32.500 -0.054 0.000 0.728 838 K HN 0.255 nan 8.250 nan 0.000 0.452 839 E N 1.323 121.400 120.200 -0.205 0.000 2.409 839 E HA -0.086 4.262 4.350 -0.003 0.000 0.198 839 E C 0.943 177.413 176.600 -0.216 0.000 1.024 839 E CA 0.901 57.196 56.400 -0.174 0.000 0.861 839 E CB 0.126 29.741 29.700 -0.141 0.000 0.788 839 E HN 0.510 nan 8.360 nan 0.000 0.521 840 E N -0.543 119.479 120.200 -0.297 0.000 2.481 840 E HA 0.062 4.411 4.350 -0.003 0.000 0.198 840 E C 1.273 177.663 176.600 -0.351 0.000 1.027 840 E CA -0.161 56.048 56.400 -0.318 0.000 0.900 840 E CB 0.187 29.656 29.700 -0.384 0.000 0.993 840 E HN 0.197 nan 8.360 nan 0.000 0.482 841 M N 0.860 120.240 119.600 -0.367 0.000 2.065 841 M HA -0.189 4.290 4.480 -0.003 0.000 0.259 841 M C 1.861 177.980 176.300 -0.302 0.000 1.069 841 M CA 1.701 56.733 55.300 -0.447 0.000 1.110 841 M CB -0.891 31.261 32.600 -0.747 0.000 1.328 841 M HN 0.140 nan 8.290 nan 0.000 0.405 842 E N -0.318 119.761 120.200 -0.202 0.000 2.085 842 E HA -0.206 4.143 4.350 -0.003 0.000 0.194 842 E C 2.190 178.707 176.600 -0.140 0.000 0.994 842 E CA 1.150 57.488 56.400 -0.104 0.000 0.801 842 E CB -0.206 29.455 29.700 -0.065 0.000 0.743 842 E HN 0.518 nan 8.360 nan 0.000 0.453 843 R N 0.157 120.545 120.500 -0.188 0.000 2.092 843 R HA -0.114 4.224 4.340 -0.003 0.000 0.231 843 R C 2.285 178.418 176.300 -0.278 0.000 1.119 843 R CA 0.711 56.691 56.100 -0.200 0.000 0.970 843 R CB -0.204 29.977 30.300 -0.197 0.000 0.864 843 R HN 0.074 nan 8.270 nan 0.000 0.440 844 L N 0.310 121.292 121.223 -0.401 0.000 2.131 844 L HA -0.174 4.165 4.340 -0.003 0.000 0.210 844 L C 2.185 178.719 176.870 -0.560 0.000 1.092 844 L CA 1.376 55.824 54.840 -0.653 0.000 0.759 844 L CB -0.621 40.768 42.059 -1.117 0.000 0.903 844 L HN 0.270 nan 8.230 nan 0.000 0.435 845 C N -1.117 118.011 119.300 -0.288 0.000 2.410 845 C HA -0.152 4.306 4.460 -0.003 0.000 0.281 845 C C 2.859 177.600 174.990 -0.415 0.000 1.318 845 C CA 0.725 59.577 59.018 -0.276 0.000 1.776 845 C CB -0.890 26.859 27.740 0.016 0.000 1.942 845 C HN 0.463 nan 8.230 nan 0.000 0.508 846 R N -0.909 119.440 120.500 -0.251 0.000 2.123 846 R HA 0.097 4.435 4.340 -0.003 0.000 0.209 846 R C 2.030 178.219 176.300 -0.186 0.000 1.078 846 R CA 0.386 56.376 56.100 -0.183 0.000 1.028 846 R CB -0.388 29.843 30.300 -0.115 0.000 0.939 846 R HN 0.331 nan 8.270 nan 0.000 0.463 847 L N 0.755 121.850 121.223 -0.214 0.000 2.005 847 L HA -0.101 4.237 4.340 -0.003 0.000 0.207 847 L C 1.956 178.714 176.870 -0.187 0.000 1.072 847 L CA 1.660 56.385 54.840 -0.191 0.000 0.744 847 L CB -0.400 41.532 42.059 -0.212 0.000 0.895 847 L HN -0.107 nan 8.230 nan 0.000 0.433 848 V N 0.494 120.262 119.914 -0.243 0.000 2.255 848 V HA -0.196 3.922 4.120 -0.003 0.000 0.247 848 V C -0.047 175.979 176.094 -0.113 0.000 1.051 848 V CA 2.313 64.513 62.300 -0.167 0.000 1.018 848 V CB -1.968 29.777 31.823 -0.130 0.000 0.641 848 V HN 0.358 nan 8.190 nan 0.000 0.445 849 P HA -0.167 nan 4.420 nan 0.000 0.215 849 P C 1.662 178.923 177.300 -0.065 0.000 1.157 849 P CA 1.542 64.591 63.100 -0.085 0.000 0.868 849 P CB 0.068 31.718 31.700 -0.084 0.000 0.788 850 E N -0.179 119.978 120.200 -0.072 0.000 2.058 850 E HA -0.154 4.195 4.350 -0.003 0.000 0.194 850 E C 1.842 178.420 176.600 -0.037 0.000 0.997 850 E CA 1.370 57.743 56.400 -0.046 0.000 0.801 850 E CB -1.241 28.425 29.700 -0.056 0.000 0.746 850 E HN -0.100 nan 8.360 nan 0.000 0.450 851 V N 0.581 120.462 119.914 -0.054 0.000 2.287 851 V HA -0.307 3.811 4.120 -0.003 0.000 0.248 851 V C 2.495 178.583 176.094 -0.011 0.000 1.053 851 V CA 2.274 64.550 62.300 -0.039 0.000 1.027 851 V CB -0.532 31.257 31.823 -0.056 0.000 0.646 851 V HN 0.364 nan 8.190 nan 0.000 0.447 852 M N -0.663 118.918 119.600 -0.032 0.000 2.175 852 M HA -0.176 4.303 4.480 -0.003 0.000 0.264 852 M C 2.168 178.552 176.300 0.140 0.000 1.063 852 M CA 1.786 57.084 55.300 -0.003 0.000 1.119 852 M CB -0.475 31.961 32.600 -0.273 0.000 1.377 852 M HN 0.366 nan 8.290 nan 0.000 0.415 853 E N -0.185 120.058 120.200 0.072 0.000 2.208 853 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 853 E C 1.696 178.336 176.600 0.068 0.000 0.988 853 E CA 0.657 57.125 56.400 0.113 0.000 0.828 853 E CB 0.089 29.823 29.700 0.056 0.000 0.763 853 E HN 0.457 nan 8.360 nan 0.000 0.478 854 Q N -0.523 119.299 119.800 0.036 0.000 2.319 854 Q HA 0.199 4.538 4.340 -0.003 0.000 0.202 854 Q C 1.704 177.706 176.000 0.004 0.000 0.896 854 Q CA 0.262 56.071 55.803 0.010 0.000 0.942 854 Q CB 0.711 29.446 28.738 -0.004 0.000 1.083 854 Q HN 0.193 nan 8.270 nan 0.000 0.510 855 A N 1.055 123.890 122.820 0.025 0.000 1.917 855 A HA -0.059 4.259 4.320 -0.003 0.000 0.219 855 A C 1.315 178.885 177.584 -0.025 0.000 1.182 855 A CA 1.836 53.880 52.037 0.011 0.000 0.633 855 A CB -0.180 18.849 19.000 0.048 0.000 0.819 855 A HN 0.236 nan 8.150 nan 0.000 0.448 856 V N -5.431 114.456 119.914 -0.046 0.000 3.159 856 V HA 0.720 4.838 4.120 -0.003 0.000 0.308 856 V C -0.681 175.359 176.094 -0.090 0.000 1.190 856 V CA -0.566 61.685 62.300 -0.081 0.000 1.037 856 V CB 1.679 33.425 31.823 -0.127 0.000 1.060 856 V HN 0.017 nan 8.190 nan 0.000 0.437 857 T N 3.909 118.404 114.554 -0.097 0.000 2.772 857 T HA 0.735 5.083 4.350 -0.003 0.000 0.288 857 T C -0.323 174.291 174.700 -0.144 0.000 0.994 857 T CA -0.206 61.843 62.100 -0.085 0.000 0.951 857 T CB 0.714 69.558 68.868 -0.040 0.000 0.933 857 T HN 0.638 nan 8.240 nan 0.000 0.447 858 L N 2.162 123.279 121.223 -0.177 0.000 2.298 858 L HA 0.568 4.907 4.340 -0.003 0.000 0.268 858 L C 1.676 178.568 176.870 0.038 0.000 1.010 858 L CA -1.238 53.432 54.840 -0.284 0.000 0.812 858 L CB 1.235 43.029 42.059 -0.443 0.000 1.331 858 L HN 0.511 nan 8.230 nan 0.000 0.450 859 R N -0.090 120.613 120.500 0.338 0.000 2.280 859 R HA 0.013 4.352 4.340 -0.003 0.000 0.207 859 R C -0.096 176.272 176.300 0.113 0.000 1.043 859 R CA 0.475 56.699 56.100 0.206 0.000 1.006 859 R CB -0.207 30.201 30.300 0.180 0.000 0.885 859 R HN 0.506 nan 8.270 nan 0.000 0.467 860 V N -2.473 117.488 119.914 0.078 0.000 3.001 860 V HA 0.563 4.681 4.120 -0.003 0.000 0.314 860 V C -2.771 173.316 176.094 -0.011 0.000 1.099 860 V CA -3.299 59.029 62.300 0.047 0.000 0.989 860 V CB 2.137 33.992 31.823 0.053 0.000 1.040 860 V HN -0.203 nan 8.190 nan 0.000 0.434 861 P HA 0.429 nan 4.420 nan 0.000 0.272 861 P C -0.904 176.365 177.300 -0.051 0.000 1.230 861 P CA -0.230 62.865 63.100 -0.008 0.000 0.788 861 P CB 0.467 32.182 31.700 0.025 0.000 0.949 862 L N 1.756 122.964 121.223 -0.024 0.000 2.317 862 L HA 0.498 4.836 4.340 -0.003 0.000 0.281 862 L C 0.431 177.338 176.870 0.061 0.000 1.024 862 L CA -0.606 54.232 54.840 -0.002 0.000 0.810 862 L CB 1.421 43.502 42.059 0.037 0.000 1.240 862 L HN 0.298 nan 8.230 nan 0.000 0.427 863 K N 2.670 123.121 120.400 0.085 0.000 2.345 863 K HA 0.660 4.979 4.320 -0.003 0.000 0.255 863 K C -1.747 174.912 176.600 0.098 0.000 0.934 863 K CA -0.544 55.791 56.287 0.081 0.000 0.801 863 K CB 2.225 34.760 32.500 0.058 0.000 1.137 863 K HN 0.333 nan 8.250 nan 0.000 0.424 864 V N 3.858 123.803 119.914 0.051 0.000 2.487 864 V HA 0.292 4.410 4.120 -0.003 0.000 0.298 864 V C -0.739 175.387 176.094 0.053 0.000 1.028 864 V CA -0.900 61.393 62.300 -0.011 0.000 0.860 864 V CB 1.829 33.578 31.823 -0.124 0.000 0.991 864 V HN 0.838 nan 8.190 nan 0.000 0.427 865 D N 3.109 123.506 120.400 -0.005 0.000 2.268 865 D HA 0.650 5.288 4.640 -0.003 0.000 0.249 865 D C -0.969 175.234 176.300 -0.162 0.000 1.008 865 D CA 0.148 54.066 54.000 -0.137 0.000 0.939 865 D CB 2.262 42.977 40.800 -0.142 0.000 1.170 865 D HN 0.590 nan 8.370 nan 0.000 0.468 866 Y N -2.260 117.730 120.300 -0.517 0.000 2.609 866 Y HA 0.598 5.147 4.550 -0.003 0.000 0.336 866 Y C -0.974 174.310 175.900 -1.027 0.000 1.129 866 Y CA -0.962 56.759 58.100 -0.632 0.000 1.040 866 Y CB 1.576 39.781 38.460 -0.425 0.000 1.310 866 Y HN 0.296 nan 8.280 nan 0.000 0.460 867 H N 0.595 119.486 119.070 -0.298 0.000 3.014 867 H HA 0.469 5.023 4.556 -0.003 0.000 0.337 867 H C -1.804 173.380 175.328 -0.240 0.000 1.320 867 H CA -0.947 54.935 56.048 -0.276 0.000 1.128 867 H CB 2.671 32.292 29.762 -0.236 0.000 1.862 867 H HN 0.887 nan 8.280 nan 0.000 0.536 868 Y N -1.330 118.962 120.300 -0.013 0.000 2.597 868 Y HA 0.747 5.296 4.550 -0.003 0.000 0.340 868 Y C -0.375 175.581 175.900 0.093 0.000 1.097 868 Y CA -0.737 57.385 58.100 0.035 0.000 1.037 868 Y CB 1.718 40.263 38.460 0.142 0.000 1.305 868 Y HN 0.975 nan 8.280 nan 0.000 0.463 869 G N -0.089 108.911 108.800 0.332 0.000 2.430 869 G HA2 0.337 4.295 3.960 -0.003 0.000 0.300 869 G HA3 0.337 4.295 3.960 -0.003 0.000 0.300 869 G C -0.619 174.427 174.900 0.243 0.000 1.330 869 G CA -0.423 44.818 45.100 0.236 0.000 0.813 869 G HN 0.641 nan 8.290 nan 0.000 0.487 870 S N -0.770 115.049 115.700 0.198 0.000 2.447 870 S HA 0.143 4.612 4.470 -0.003 0.000 0.233 870 S C 1.257 175.974 174.600 0.194 0.000 1.006 870 S CA 1.682 59.991 58.200 0.181 0.000 0.957 870 S CB -0.307 62.978 63.200 0.142 0.000 0.773 870 S HN 1.323 nan 8.310 nan 0.000 0.507 871 T N -3.749 110.943 114.554 0.231 0.000 2.841 871 T HA 0.338 4.687 4.350 -0.003 0.000 0.296 871 T C -0.044 174.883 174.700 0.378 0.000 1.166 871 T CA -0.820 61.452 62.100 0.285 0.000 1.007 871 T CB 0.818 69.847 68.868 0.268 0.000 1.253 871 T HN 0.133 nan 8.240 nan 0.000 0.511 872 W N 0.462 121.886 121.300 0.207 0.000 2.363 872 W HA -0.075 4.583 4.660 -0.003 0.000 0.296 872 W C 1.905 178.503 176.519 0.132 0.000 1.212 872 W CA 0.938 58.376 57.345 0.155 0.000 1.260 872 W CB -1.104 28.441 29.460 0.141 0.000 1.131 872 W HN 0.900 nan 8.180 nan 0.000 0.530 873 Y N 1.630 122.041 120.300 0.184 0.000 2.165 873 Y HA -0.251 4.298 4.550 -0.003 0.000 0.286 873 Y C 2.092 177.999 175.900 0.012 0.000 1.155 873 Y CA 2.625 60.726 58.100 0.001 0.000 1.164 873 Y CB -0.639 37.824 38.460 0.005 0.000 0.978 873 Y HN -0.152 nan 8.280 nan 0.000 0.513 874 D N 0.305 120.854 120.400 0.247 0.000 2.348 874 D HA 0.001 4.640 4.640 -0.003 0.000 0.216 874 D C 0.998 177.307 176.300 0.014 0.000 0.970 874 D CA 0.963 55.029 54.000 0.110 0.000 0.889 874 D CB -0.201 40.711 40.800 0.186 0.000 0.912 874 D HN 0.381 nan 8.370 nan 0.000 0.524 875 A N 1.694 124.567 122.820 0.088 0.000 2.958 875 A HA 0.110 4.429 4.320 -0.003 0.000 0.247 875 A C 0.654 178.218 177.584 -0.034 0.000 1.679 875 A CA -0.123 51.968 52.037 0.090 0.000 1.345 875 A CB -0.733 18.399 19.000 0.220 0.000 1.013 875 A HN 0.190 nan 8.150 nan 0.000 0.641 876 K N 0.000 120.257 120.400 -0.239 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 876 K CA 0.000 55.952 56.287 -0.558 0.000 0.838 876 K CB 0.000 32.212 32.500 -0.481 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543