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 2hhu_1_A DATA FIRST_RESID 297 DATA SEQUENCE KKMAFTLADR VTEEMLADKA ALVVEVVEEN YHDAPIVGIA VVNEHGRFFL DATA SEQUENCE RPETALADPQ FVAWLGDETK KKSMFDSKRA AVALKWKGIE LCGVSFDLLL DATA SEQUENCE AAYLLDPAQG VDDVAAAAKM KQYEAVRPDE AVYGKGAKRA VPDEPVLAEH DATA SEQUENCE LVRKAAAIWE LERPFLDELR RNEQDRLLVE LEQPLSSILA EMEFAGVKVD DATA SEQUENCE TKRLEQMGKE LAEQLGTVEQ RIYELAGQEF NINSPKQLGV ILFEKLQLPV DATA SEQUENCE LKKTKTGYST SADVLEKLAP YHEIVENILH YRQLGKLQST YIEGLLKVVR DATA SEQUENCE PDTKKVHTIF NQALTQTGRL SSTEPNLQNI PIRLEEGRKI RQAFVPSESD DATA SEQUENCE WLIFAADYSQ IELRVLAHIA EDDNLMEAFR RDLDIHTKTA MDIFQVSEDE DATA SEQUENCE VTPNMRRQAK AVNFGIVYGI SDYGLAQNLN ISRKEAAEFI ERYFESFPGV DATA SEQUENCE KRYMENIVQE AKQKGYVTTL LHRRRYLPDI TSRNFNVRSF AERMAMNTPI DATA SEQUENCE QGSAADIIKK AMIDLNARLK EERLQAHLLL QVHDELILEA PKEEMERLCR DATA SEQUENCE LVPEVMEQAV TLRVPLKVDY HYGSTWYDAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 297 K HA 0.000 nan 4.320 nan 0.000 0.191 297 K C 0.000 176.602 176.600 0.003 0.000 0.988 297 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 297 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 298 K N 1.651 122.055 120.400 0.006 0.000 2.469 298 K HA 0.614 4.932 4.320 -0.003 0.000 0.274 298 K C 0.539 177.163 176.600 0.040 0.000 0.983 298 K CA 0.747 57.049 56.287 0.025 0.000 0.974 298 K CB 0.311 32.818 32.500 0.011 0.000 0.913 298 K HN 1.208 nan 8.250 nan 0.000 0.493 299 M N 2.297 121.950 119.600 0.088 0.000 2.188 299 M HA 0.524 5.002 4.480 -0.003 0.000 0.357 299 M C 0.304 176.703 176.300 0.165 0.000 1.204 299 M CA -0.412 54.956 55.300 0.114 0.000 1.095 299 M CB 1.315 33.992 32.600 0.129 0.000 1.604 299 M HN 0.808 nan 8.290 nan 0.000 0.464 300 A N 5.032 127.900 122.820 0.081 0.000 2.388 300 A HA 0.669 4.987 4.320 -0.003 0.000 0.257 300 A C -0.845 176.806 177.584 0.111 0.000 1.095 300 A CA -0.224 51.815 52.037 0.002 0.000 0.791 300 A CB -0.114 18.859 19.000 -0.046 0.000 1.029 300 A HN 0.941 nan 8.150 nan 0.000 0.489 301 F N -1.572 118.314 119.950 -0.107 0.000 2.799 301 F HA 0.558 5.081 4.527 -0.006 0.000 0.316 301 F C -0.737 174.993 175.800 -0.117 0.000 1.155 301 F CA -0.776 57.134 58.000 -0.151 0.000 0.916 301 F CB 0.746 39.688 39.000 -0.097 0.000 1.294 301 F HN 0.331 nan 8.300 nan 0.000 0.447 302 T N 3.162 117.752 114.554 0.061 0.000 2.744 302 T HA 0.421 4.769 4.350 -0.003 0.000 0.291 302 T C -0.511 174.389 174.700 0.332 0.000 0.957 302 T CA -0.332 61.809 62.100 0.067 0.000 1.002 302 T CB 1.053 69.968 68.868 0.077 0.000 0.919 302 T HN 0.765 nan 8.240 nan 0.000 0.468 303 L N 4.127 125.488 121.223 0.231 0.000 2.358 303 L HA 0.540 4.879 4.340 -0.003 0.000 0.274 303 L C 0.589 177.608 176.870 0.248 0.000 1.136 303 L CA -0.571 54.500 54.840 0.386 0.000 0.970 303 L CB -0.329 41.893 42.059 0.272 0.000 1.314 303 L HN 0.721 nan 8.230 nan 0.000 0.427 304 A N 2.897 125.862 122.820 0.243 0.000 2.407 304 A HA 0.173 4.491 4.320 -0.003 0.000 0.248 304 A C 0.485 178.106 177.584 0.062 0.000 1.082 304 A CA -0.327 51.785 52.037 0.125 0.000 0.785 304 A CB 0.257 19.312 19.000 0.091 0.000 1.020 304 A HN 0.749 nan 8.150 nan 0.000 0.489 305 D N 0.583 121.000 120.400 0.029 0.000 2.389 305 D HA 0.127 4.765 4.640 -0.003 0.000 0.206 305 D C 0.317 176.597 176.300 -0.032 0.000 1.055 305 D CA 0.767 54.770 54.000 0.006 0.000 0.856 305 D CB 0.428 41.236 40.800 0.013 0.000 0.957 305 D HN 0.576 nan 8.370 nan 0.000 0.509 306 R N -0.244 120.227 120.500 -0.047 0.000 2.739 306 R HA 0.475 4.814 4.340 -0.003 0.000 0.271 306 R C -1.068 175.164 176.300 -0.113 0.000 1.010 306 R CA -0.776 55.279 56.100 -0.075 0.000 0.897 306 R CB 2.392 32.662 30.300 -0.051 0.000 1.236 306 R HN -0.243 nan 8.270 nan 0.000 0.466 307 V N 1.611 121.442 119.914 -0.138 0.000 2.583 307 V HA 0.337 4.455 4.120 -0.003 0.000 0.287 307 V C 0.492 176.497 176.094 -0.149 0.000 1.051 307 V CA -0.140 62.053 62.300 -0.178 0.000 1.010 307 V CB 1.237 32.970 31.823 -0.151 0.000 0.988 307 V HN 0.965 nan 8.190 nan 0.000 0.478 308 T N 0.144 114.572 114.554 -0.210 0.000 2.930 308 T HA 0.442 4.790 4.350 -0.003 0.000 0.290 308 T C 0.701 175.265 174.700 -0.227 0.000 1.052 308 T CA -0.748 61.241 62.100 -0.186 0.000 1.017 308 T CB 1.880 70.644 68.868 -0.173 0.000 1.137 308 T HN 0.586 nan 8.240 nan 0.000 0.511 309 E N 0.276 120.373 120.200 -0.172 0.000 2.160 309 E HA -0.185 4.163 4.350 -0.003 0.000 0.195 309 E C 1.771 178.241 176.600 -0.217 0.000 0.991 309 E CA 1.220 57.522 56.400 -0.164 0.000 0.810 309 E CB -0.013 29.620 29.700 -0.111 0.000 0.742 309 E HN 0.765 nan 8.360 nan 0.000 0.466 310 E N 0.085 120.124 120.200 -0.269 0.000 2.209 310 E HA -0.171 4.177 4.350 -0.003 0.000 0.196 310 E C 1.775 178.187 176.600 -0.313 0.000 0.993 310 E CA 0.873 57.094 56.400 -0.297 0.000 0.819 310 E CB 0.025 29.577 29.700 -0.247 0.000 0.745 310 E HN 0.308 nan 8.360 nan 0.000 0.477 311 M N -0.134 119.114 119.600 -0.586 0.000 2.595 311 M HA 0.012 4.490 4.480 -0.003 0.000 0.248 311 M C 0.860 176.729 176.300 -0.717 0.000 1.119 311 M CA 0.577 55.414 55.300 -0.771 0.000 1.079 311 M CB 0.436 32.547 32.600 -0.815 0.000 1.472 311 M HN 0.006 nan 8.290 nan 0.000 0.501 312 L N 0.192 121.071 121.223 -0.574 0.000 3.034 312 L HA 0.443 4.781 4.340 -0.003 0.000 0.245 312 L C 0.733 177.495 176.870 -0.180 0.000 1.295 312 L CA -0.837 53.531 54.840 -0.787 0.000 1.068 312 L CB -0.591 41.183 42.059 -0.475 0.000 1.426 312 L HN 0.035 nan 8.230 nan 0.000 0.531 313 A N 0.589 123.400 122.820 -0.016 0.000 2.429 313 A HA 0.065 4.383 4.320 -0.003 0.000 0.242 313 A C 0.887 178.682 177.584 0.351 0.000 1.088 313 A CA 0.144 52.292 52.037 0.185 0.000 0.784 313 A CB 0.169 19.248 19.000 0.132 0.000 1.038 313 A HN 0.568 nan 8.150 nan 0.000 0.501 314 D N -1.063 119.494 120.400 0.260 0.000 2.352 314 D HA 0.203 4.841 4.640 -0.003 0.000 0.232 314 D C 0.085 176.511 176.300 0.209 0.000 1.055 314 D CA 0.434 54.573 54.000 0.232 0.000 0.891 314 D CB -0.004 40.879 40.800 0.139 0.000 0.897 314 D HN 0.314 nan 8.370 nan 0.000 0.529 315 K N 0.092 120.654 120.400 0.270 0.000 2.588 315 K HA 0.704 5.022 4.320 -0.003 0.000 0.250 315 K C -1.904 174.949 176.600 0.421 0.000 0.972 315 K CA -0.499 55.967 56.287 0.298 0.000 0.821 315 K CB 1.816 34.473 32.500 0.262 0.000 1.249 315 K HN 0.049 nan 8.250 nan 0.000 0.442 316 A N 2.070 125.170 122.820 0.467 0.000 2.608 316 A HA 0.804 5.122 4.320 -0.003 0.000 0.292 316 A C -1.567 176.285 177.584 0.447 0.000 1.066 316 A CA -0.449 51.849 52.037 0.434 0.000 0.676 316 A CB 1.204 20.418 19.000 0.357 0.000 1.277 316 A HN 0.858 nan 8.150 nan 0.000 0.413 317 A N 0.432 123.490 122.820 0.397 0.000 2.301 317 A HA 0.668 4.986 4.320 -0.003 0.000 0.298 317 A C -0.663 177.072 177.584 0.252 0.000 1.185 317 A CA -0.225 52.024 52.037 0.354 0.000 0.830 317 A CB 0.327 19.551 19.000 0.372 0.000 1.112 317 A HN 1.925 nan 8.150 nan 0.000 0.508 318 L N 3.409 124.775 121.223 0.239 0.000 2.365 318 L HA 0.741 5.079 4.340 -0.003 0.000 0.273 318 L C -1.159 175.810 176.870 0.165 0.000 1.000 318 L CA -0.328 54.652 54.840 0.234 0.000 0.819 318 L CB 2.253 44.481 42.059 0.283 0.000 1.284 318 L HN 0.384 nan 8.230 nan 0.000 0.418 319 V N 5.600 125.602 119.914 0.146 0.000 2.443 319 V HA 0.485 4.603 4.120 -0.003 0.000 0.293 319 V C -0.741 175.416 176.094 0.106 0.000 1.021 319 V CA -0.564 61.799 62.300 0.106 0.000 0.848 319 V CB 1.877 33.741 31.823 0.068 0.000 0.998 319 V HN 0.512 nan 8.190 nan 0.000 0.424 320 V N 4.084 124.053 119.914 0.092 0.000 2.266 320 V HA 0.338 4.456 4.120 -0.003 0.000 0.271 320 V C 0.043 176.171 176.094 0.058 0.000 1.032 320 V CA -0.648 61.699 62.300 0.079 0.000 0.806 320 V CB 1.322 33.190 31.823 0.075 0.000 1.052 320 V HN 0.920 nan 8.190 nan 0.000 0.449 321 E N 3.565 123.806 120.200 0.068 0.000 2.257 321 E HA 0.344 4.692 4.350 -0.003 0.000 0.278 321 E C -0.782 175.838 176.600 0.034 0.000 1.049 321 E CA 0.146 56.589 56.400 0.071 0.000 0.876 321 E CB 1.128 30.904 29.700 0.125 0.000 1.035 321 E HN 0.421 nan 8.360 nan 0.000 0.419 322 V N 6.493 126.416 119.914 0.015 0.000 2.349 322 V HA 0.100 4.218 4.120 -0.003 0.000 0.284 322 V C 0.806 176.874 176.094 -0.045 0.000 1.014 322 V CA -0.537 61.760 62.300 -0.005 0.000 0.826 322 V CB 1.427 33.264 31.823 0.022 0.000 1.009 322 V HN 0.690 nan 8.190 nan 0.000 0.431 323 V N 2.353 122.186 119.914 -0.136 0.000 2.488 323 V HA 0.018 4.136 4.120 -0.003 0.000 0.246 323 V C 1.265 177.270 176.094 -0.149 0.000 1.046 323 V CA 0.915 63.052 62.300 -0.271 0.000 1.053 323 V CB -0.217 31.306 31.823 -0.500 0.000 0.679 323 V HN 0.795 nan 8.190 nan 0.000 0.458 324 E N 0.877 121.024 120.200 -0.089 0.000 2.465 324 E HA -0.047 4.301 4.350 -0.003 0.000 0.260 324 E C 1.174 177.759 176.600 -0.025 0.000 0.980 324 E CA 0.237 56.602 56.400 -0.057 0.000 0.927 324 E CB 0.686 30.354 29.700 -0.053 0.000 0.934 324 E HN 0.523 nan 8.360 nan 0.000 0.459 325 E N 1.877 122.059 120.200 -0.029 0.000 2.058 325 E HA -0.176 4.172 4.350 -0.003 0.000 0.194 325 E C 0.712 177.272 176.600 -0.068 0.000 0.997 325 E CA 0.731 57.122 56.400 -0.015 0.000 0.801 325 E CB 0.099 29.789 29.700 -0.018 0.000 0.746 325 E HN 0.275 nan 8.360 nan 0.000 0.450 326 N N 0.542 119.173 118.700 -0.115 0.000 2.415 326 N HA -0.038 4.700 4.740 -0.003 0.000 0.246 326 N C -0.125 175.255 175.510 -0.216 0.000 1.078 326 N CA -0.078 52.831 53.050 -0.235 0.000 0.942 326 N CB 0.443 38.845 38.487 -0.141 0.000 1.140 326 N HN 0.100 nan 8.380 nan 0.000 0.501 327 Y N 1.280 121.496 120.300 -0.141 0.000 2.529 327 Y HA 0.244 4.792 4.550 -0.003 0.000 0.290 327 Y C 0.352 176.105 175.900 -0.245 0.000 1.177 327 Y CA -0.421 57.576 58.100 -0.171 0.000 1.305 327 Y CB -0.862 37.515 38.460 -0.139 0.000 1.047 327 Y HN 0.375 nan 8.280 nan 0.000 0.522 328 H N 2.877 121.876 119.070 -0.119 0.000 3.026 328 H HA 0.012 4.567 4.556 -0.003 0.000 0.289 328 H C 0.329 175.091 175.328 -0.943 0.000 1.022 328 H CA 0.946 56.747 56.048 -0.411 0.000 1.477 328 H CB 0.369 29.956 29.762 -0.291 0.000 1.510 328 H HN 0.353 nan 8.280 nan 0.000 0.535 329 D N 0.920 120.456 120.400 -1.439 0.000 2.837 329 D HA -0.177 4.462 4.640 -0.003 0.000 0.230 329 D C -0.187 175.899 176.300 -0.356 0.000 1.152 329 D CA 0.878 54.331 54.000 -0.913 0.000 0.736 329 D CB -0.732 39.388 40.800 -1.133 0.000 1.084 329 D HN 0.749 nan 8.370 nan 0.000 0.429 330 A N -0.108 122.581 122.820 -0.217 0.000 2.279 330 A HA 0.707 5.025 4.320 -0.003 0.000 0.303 330 A C -2.189 175.371 177.584 -0.040 0.000 1.108 330 A CA -1.049 50.927 52.037 -0.102 0.000 0.830 330 A CB 0.735 19.702 19.000 -0.055 0.000 1.106 330 A HN 0.088 nan 8.150 nan 0.000 0.493 331 P HA 0.354 nan 4.420 nan 0.000 0.275 331 P C -0.961 176.340 177.300 0.001 0.000 1.228 331 P CA 0.110 63.205 63.100 -0.009 0.000 0.786 331 P CB 0.472 32.164 31.700 -0.013 0.000 0.927 332 I N 2.695 123.273 120.570 0.014 0.000 2.307 332 I HA 0.057 4.225 4.170 -0.003 0.000 0.289 332 I C 1.447 177.577 176.117 0.023 0.000 1.021 332 I CA -0.492 60.820 61.300 0.020 0.000 1.224 332 I CB 1.478 39.494 38.000 0.027 0.000 1.376 332 I HN 0.201 nan 8.210 nan 0.000 0.470 333 V N 3.119 123.053 119.914 0.034 0.000 3.129 333 V HA 0.468 4.586 4.120 -0.003 0.000 0.259 333 V C 0.732 176.894 176.094 0.114 0.000 1.116 333 V CA 0.731 63.071 62.300 0.066 0.000 1.127 333 V CB -0.475 31.389 31.823 0.069 0.000 0.742 333 V HN 0.800 nan 8.190 nan 0.000 0.474 334 G N -0.697 108.155 108.800 0.087 0.000 2.489 334 G HA2 0.615 4.573 3.960 -0.003 0.000 0.291 334 G HA3 0.615 4.573 3.960 -0.003 0.000 0.291 334 G C -1.786 173.092 174.900 -0.037 0.000 1.487 334 G CA -0.717 44.420 45.100 0.061 0.000 0.795 334 G HN 0.186 nan 8.290 nan 0.000 0.513 335 I N 0.336 120.747 120.570 -0.265 0.000 2.619 335 I HA 0.685 4.853 4.170 -0.003 0.000 0.292 335 I C 0.036 176.050 176.117 -0.171 0.000 1.100 335 I CA -0.976 60.224 61.300 -0.166 0.000 1.043 335 I CB 2.321 40.200 38.000 -0.202 0.000 1.239 335 I HN 0.821 nan 8.210 nan 0.000 0.420 336 A N 5.627 128.457 122.820 0.015 0.000 2.414 336 A HA 0.905 5.223 4.320 -0.003 0.000 0.306 336 A C -1.350 176.294 177.584 0.100 0.000 1.054 336 A CA -0.545 51.529 52.037 0.062 0.000 0.724 336 A CB 1.881 20.921 19.000 0.066 0.000 1.267 336 A HN 0.394 nan 8.150 nan 0.000 0.418 337 V N 2.048 122.037 119.914 0.125 0.000 2.638 337 V HA 0.565 4.683 4.120 -0.003 0.000 0.306 337 V C -0.806 175.370 176.094 0.136 0.000 1.052 337 V CA -0.502 61.884 62.300 0.143 0.000 0.885 337 V CB 1.798 33.673 31.823 0.086 0.000 0.999 337 V HN 0.722 nan 8.190 nan 0.000 0.424 338 V N 5.364 125.272 119.914 -0.009 0.000 2.531 338 V HA 0.673 4.791 4.120 -0.003 0.000 0.301 338 V C -0.461 175.259 176.094 -0.624 0.000 1.034 338 V CA -0.469 61.675 62.300 -0.260 0.000 0.865 338 V CB 1.857 33.493 31.823 -0.312 0.000 0.995 338 V HN 1.130 nan 8.190 nan 0.000 0.424 339 N N 2.273 120.572 118.700 -0.668 0.000 3.418 339 N HA 0.260 4.998 4.740 -0.003 0.000 0.316 339 N C 0.755 175.895 175.510 -0.616 0.000 1.601 339 N CA -0.368 52.172 53.050 -0.850 0.000 0.805 339 N CB 0.568 38.905 38.487 -0.250 0.000 1.873 339 N HN 0.526 nan 8.380 nan 0.000 0.615 340 E N -1.255 118.757 120.200 -0.314 0.000 2.209 340 E HA -0.248 4.100 4.350 -0.003 0.000 0.196 340 E C 0.269 176.761 176.600 -0.180 0.000 0.993 340 E CA 1.274 57.580 56.400 -0.157 0.000 0.819 340 E CB -0.488 29.116 29.700 -0.161 0.000 0.745 340 E HN 0.543 nan 8.360 nan 0.000 0.477 341 H N 0.483 119.583 119.070 0.050 0.000 2.551 341 H HA 0.333 4.886 4.556 -0.004 0.000 0.266 341 H C 1.185 176.547 175.328 0.057 0.000 0.964 341 H CA 0.905 57.014 56.048 0.101 0.000 1.180 341 H CB 0.962 30.828 29.762 0.175 0.000 1.408 341 H HN 0.397 nan 8.280 nan 0.000 0.563 342 G N 0.293 109.102 108.800 0.014 0.000 2.320 342 G HA2 0.046 4.004 3.960 -0.003 0.000 0.274 342 G HA3 0.046 4.004 3.960 -0.003 0.000 0.274 342 G C -1.367 173.261 174.900 -0.454 0.000 1.324 342 G CA -1.152 43.790 45.100 -0.263 0.000 0.957 342 G HN 0.138 nan 8.290 nan 0.000 0.481 343 R N -0.531 119.571 120.500 -0.664 0.000 2.494 343 R HA 0.700 5.038 4.340 -0.003 0.000 0.305 343 R C -1.469 174.448 176.300 -0.638 0.000 0.959 343 R CA -0.460 55.376 56.100 -0.440 0.000 0.864 343 R CB 1.525 31.735 30.300 -0.151 0.000 1.159 343 R HN 0.313 nan 8.270 nan 0.000 0.446 344 F N 1.852 121.830 119.950 0.046 0.000 2.576 344 F HA 0.476 5.004 4.527 0.002 0.000 0.313 344 F C -0.573 175.283 175.800 0.093 0.000 1.078 344 F CA -1.123 56.932 58.000 0.093 0.000 0.921 344 F CB 1.545 40.544 39.000 -0.002 0.000 1.232 344 F HN 0.345 nan 8.300 nan 0.000 0.459 345 F N 3.572 123.639 119.950 0.195 0.000 2.482 345 F HA 0.826 5.351 4.527 -0.003 0.000 0.331 345 F C -1.792 174.041 175.800 0.054 0.000 1.115 345 F CA -0.978 57.052 58.000 0.051 0.000 0.955 345 F CB 1.104 40.108 39.000 0.007 0.000 1.136 345 F HN 0.330 nan 8.300 nan 0.000 0.452 346 L N 6.206 126.880 121.223 -0.914 0.000 2.408 346 L HA 0.557 4.895 4.340 -0.003 0.000 0.268 346 L C -0.415 175.904 176.870 -0.919 0.000 0.986 346 L CA -1.019 53.393 54.840 -0.713 0.000 0.820 346 L CB 2.261 43.982 42.059 -0.563 0.000 1.303 346 L HN 0.579 nan 8.230 nan 0.000 0.411 347 R N 3.386 123.582 120.500 -0.506 0.000 2.491 347 R HA 0.138 4.476 4.340 -0.003 0.000 0.283 347 R C -1.480 174.667 176.300 -0.254 0.000 1.072 347 R CA -1.427 54.500 56.100 -0.288 0.000 1.048 347 R CB 0.727 30.986 30.300 -0.068 0.000 0.983 347 R HN 0.392 nan 8.270 nan 0.000 0.450 348 P HA -0.260 nan 4.420 nan 0.000 0.215 348 P C 0.799 178.048 177.300 -0.086 0.000 1.153 348 P CA 1.517 64.544 63.100 -0.121 0.000 0.853 348 P CB 0.133 31.802 31.700 -0.051 0.000 0.788 349 E N -0.195 119.971 120.200 -0.056 0.000 2.209 349 E HA -0.131 4.217 4.350 -0.003 0.000 0.196 349 E C 1.510 178.078 176.600 -0.053 0.000 0.993 349 E CA 1.511 57.890 56.400 -0.035 0.000 0.819 349 E CB -1.600 28.090 29.700 -0.016 0.000 0.745 349 E HN 0.206 nan 8.360 nan 0.000 0.477 350 T N 1.385 115.882 114.554 -0.095 0.000 2.781 350 T HA 0.152 4.500 4.350 -0.003 0.000 0.252 350 T C 2.089 176.692 174.700 -0.161 0.000 1.039 350 T CA 1.527 63.559 62.100 -0.114 0.000 1.147 350 T CB -0.386 68.402 68.868 -0.134 0.000 0.865 350 T HN 0.393 nan 8.240 nan 0.000 0.423 351 A N 1.632 124.278 122.820 -0.290 0.000 1.865 351 A HA -0.003 4.315 4.320 -0.003 0.000 0.217 351 A C 2.216 179.720 177.584 -0.134 0.000 1.191 351 A CA 1.340 53.082 52.037 -0.491 0.000 0.623 351 A CB -1.060 17.344 19.000 -0.994 0.000 0.826 351 A HN 0.485 nan 8.150 nan 0.000 0.444 352 L N -1.087 120.117 121.223 -0.031 0.000 2.549 352 L HA -0.077 4.261 4.340 -0.003 0.000 0.229 352 L C 2.455 179.370 176.870 0.076 0.000 1.158 352 L CA 0.648 55.550 54.840 0.102 0.000 0.842 352 L CB -0.362 41.740 42.059 0.072 0.000 0.952 352 L HN 0.471 nan 8.230 nan 0.000 0.452 353 A N -1.268 121.571 122.820 0.031 0.000 2.303 353 A HA -0.001 4.317 4.320 -0.003 0.000 0.217 353 A C 0.463 178.068 177.584 0.035 0.000 1.205 353 A CA -0.189 51.865 52.037 0.028 0.000 0.875 353 A CB -0.155 18.848 19.000 0.005 0.000 0.910 353 A HN 0.283 nan 8.150 nan 0.000 0.501 354 D N -0.048 120.382 120.400 0.051 0.000 2.316 354 D HA 0.351 4.989 4.640 -0.003 0.000 0.245 354 D C -1.691 174.673 176.300 0.108 0.000 1.171 354 D CA -1.754 52.284 54.000 0.063 0.000 0.856 354 D CB 1.387 42.217 40.800 0.049 0.000 1.090 354 D HN -0.022 nan 8.370 nan 0.000 0.476 355 P HA -0.196 nan 4.420 nan 0.000 0.216 355 P C 0.962 178.311 177.300 0.081 0.000 1.153 355 P CA 1.178 64.317 63.100 0.064 0.000 0.858 355 P CB 0.250 31.974 31.700 0.039 0.000 0.789 356 Q N -1.865 117.985 119.800 0.084 0.000 2.084 356 Q HA -0.133 4.205 4.340 -0.003 0.000 0.202 356 Q C 1.965 178.054 176.000 0.149 0.000 0.978 356 Q CA 1.386 57.243 55.803 0.090 0.000 0.844 356 Q CB -1.339 27.431 28.738 0.055 0.000 0.898 356 Q HN 0.237 nan 8.270 nan 0.000 0.426 357 F N -0.100 119.867 119.950 0.028 0.000 2.113 357 F HA -0.161 4.364 4.527 -0.004 0.000 0.297 357 F C 1.865 177.765 175.800 0.166 0.000 1.103 357 F CA 0.852 58.897 58.000 0.075 0.000 1.248 357 F CB -0.202 38.797 39.000 -0.002 0.000 0.999 357 F HN -0.139 nan 8.300 nan 0.000 0.475 358 V N 0.387 120.401 119.914 0.168 0.000 2.343 358 V HA -0.318 3.800 4.120 -0.003 0.000 0.247 358 V C 2.697 178.782 176.094 -0.015 0.000 1.051 358 V CA 1.783 64.117 62.300 0.057 0.000 1.036 358 V CB -1.546 30.326 31.823 0.082 0.000 0.654 358 V HN 0.465 nan 8.190 nan 0.000 0.451 359 A N -1.006 121.829 122.820 0.025 0.000 1.902 359 A HA -0.272 4.046 4.320 -0.003 0.000 0.217 359 A C 1.949 179.530 177.584 -0.005 0.000 1.181 359 A CA 1.844 53.886 52.037 0.008 0.000 0.623 359 A CB -0.876 18.145 19.000 0.035 0.000 0.818 359 A HN 0.738 nan 8.150 nan 0.000 0.443 360 W N 0.775 121.963 121.300 -0.186 0.000 2.355 360 W HA -0.163 4.495 4.660 -0.003 0.000 0.309 360 W C 1.716 178.072 176.519 -0.272 0.000 1.206 360 W CA 1.892 59.103 57.345 -0.223 0.000 1.284 360 W CB -0.373 28.919 29.460 -0.281 0.000 1.145 360 W HN 0.248 nan 8.180 nan 0.000 0.502 361 L N 0.267 121.283 121.223 -0.346 0.000 2.042 361 L HA -0.132 4.206 4.340 -0.003 0.000 0.210 361 L C 2.483 179.118 176.870 -0.392 0.000 1.076 361 L CA 1.581 56.125 54.840 -0.493 0.000 0.749 361 L CB -1.411 40.459 42.059 -0.316 0.000 0.893 361 L HN 0.259 nan 8.230 nan 0.000 0.432 362 G N -1.854 106.792 108.800 -0.256 0.000 2.985 362 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.209 362 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.209 362 G C 0.207 174.991 174.900 -0.192 0.000 1.165 362 G CA -0.203 44.780 45.100 -0.196 0.000 0.776 362 G HN 0.147 nan 8.290 nan 0.000 0.541 363 D N 0.717 120.971 120.400 -0.244 0.000 2.339 363 D HA 0.126 4.764 4.640 -0.003 0.000 0.241 363 D C 1.237 177.403 176.300 -0.223 0.000 1.183 363 D CA -0.378 53.504 54.000 -0.197 0.000 0.859 363 D CB 1.387 42.086 40.800 -0.169 0.000 1.067 363 D HN 0.148 nan 8.370 nan 0.000 0.484 364 E N 1.882 121.989 120.200 -0.155 0.000 2.265 364 E HA -0.171 4.177 4.350 -0.003 0.000 0.196 364 E C 1.557 178.086 176.600 -0.118 0.000 0.996 364 E CA 1.590 57.908 56.400 -0.136 0.000 0.832 364 E CB 0.095 29.738 29.700 -0.096 0.000 0.756 364 E HN 0.529 nan 8.360 nan 0.000 0.491 365 T N -2.205 112.288 114.554 -0.101 0.000 3.088 365 T HA 0.076 4.424 4.350 -0.003 0.000 0.259 365 T C 0.515 175.175 174.700 -0.068 0.000 1.122 365 T CA -0.126 61.935 62.100 -0.065 0.000 1.095 365 T CB 0.082 68.929 68.868 -0.035 0.000 0.930 365 T HN -0.171 nan 8.240 nan 0.000 0.508 366 K N 2.809 123.120 120.400 -0.147 0.000 2.268 366 K HA 0.347 4.665 4.320 -0.003 0.000 0.276 366 K C -0.323 176.143 176.600 -0.223 0.000 1.080 366 K CA -0.383 55.801 56.287 -0.172 0.000 0.910 366 K CB 1.098 33.337 32.500 -0.434 0.000 1.163 366 K HN 0.193 nan 8.250 nan 0.000 0.465 367 K N 2.650 123.009 120.400 -0.069 0.000 2.249 367 K HA 0.250 4.568 4.320 -0.003 0.000 0.280 367 K C -0.087 176.514 176.600 0.001 0.000 1.033 367 K CA -0.505 55.756 56.287 -0.043 0.000 0.946 367 K CB 0.764 33.275 32.500 0.017 0.000 1.005 367 K HN 0.274 nan 8.250 nan 0.000 0.469 368 K N 0.589 120.972 120.400 -0.029 0.000 2.316 368 K HA 0.382 4.700 4.320 -0.003 0.000 0.251 368 K C -0.737 175.930 176.600 0.112 0.000 0.934 368 K CA -0.439 55.875 56.287 0.046 0.000 0.802 368 K CB 1.987 34.442 32.500 -0.074 0.000 1.171 368 K HN 0.310 nan 8.250 nan 0.000 0.426 369 S N 2.781 118.604 115.700 0.205 0.000 2.454 369 S HA 0.639 5.107 4.470 -0.003 0.000 0.306 369 S C -0.641 174.093 174.600 0.222 0.000 1.100 369 S CA -0.789 57.577 58.200 0.276 0.000 1.087 369 S CB 0.465 63.867 63.200 0.336 0.000 1.019 369 S HN 0.462 nan 8.310 nan 0.000 0.480 370 M N 1.921 121.607 119.600 0.143 0.000 2.948 370 M HA 0.574 5.053 4.480 -0.003 0.000 0.278 370 M C -1.637 174.697 176.300 0.057 0.000 1.293 370 M CA -0.733 54.626 55.300 0.098 0.000 0.777 370 M CB 1.691 34.313 32.600 0.037 0.000 1.713 370 M HN 0.605 nan 8.290 nan 0.000 0.444 371 F N 1.617 121.526 119.950 -0.068 0.000 2.499 371 F HA 0.360 4.886 4.527 -0.002 0.000 0.333 371 F C -0.400 175.349 175.800 -0.085 0.000 1.138 371 F CA -0.124 57.815 58.000 -0.100 0.000 0.945 371 F CB 0.844 39.803 39.000 -0.067 0.000 1.181 371 F HN 0.716 nan 8.300 nan 0.000 0.435 372 D N 3.410 123.538 120.400 -0.454 0.000 2.848 372 D HA -0.213 4.425 4.640 -0.003 0.000 0.245 372 D C 1.006 177.209 176.300 -0.161 0.000 1.122 372 D CA 1.007 54.837 54.000 -0.285 0.000 0.769 372 D CB -0.727 40.010 40.800 -0.104 0.000 1.025 372 D HN 0.625 nan 8.370 nan 0.000 0.423 373 S N 0.430 116.025 115.700 -0.175 0.000 2.419 373 S HA -0.227 4.241 4.470 -0.003 0.000 0.233 373 S C 1.861 176.358 174.600 -0.171 0.000 1.016 373 S CA 1.402 59.518 58.200 -0.140 0.000 0.974 373 S CB 0.016 63.136 63.200 -0.132 0.000 0.786 373 S HN 0.546 nan 8.310 nan 0.000 0.492 374 K N 1.822 122.111 120.400 -0.186 0.000 2.057 374 K HA -0.111 4.207 4.320 -0.003 0.000 0.207 374 K C 2.519 178.872 176.600 -0.412 0.000 1.049 374 K CA 1.253 57.418 56.287 -0.203 0.000 0.931 374 K CB -0.249 32.184 32.500 -0.112 0.000 0.714 374 K HN 0.471 nan 8.250 nan 0.000 0.440 375 R N 0.176 120.364 120.500 -0.519 0.000 2.083 375 R HA -0.152 4.186 4.340 -0.003 0.000 0.237 375 R C 2.093 178.051 176.300 -0.570 0.000 1.137 375 R CA 1.617 57.158 56.100 -0.931 0.000 0.951 375 R CB -0.407 29.640 30.300 -0.421 0.000 0.851 375 R HN 0.279 nan 8.270 nan 0.000 0.434 376 A N 0.768 123.418 122.820 -0.283 0.000 1.873 376 A HA -0.026 4.292 4.320 -0.003 0.000 0.215 376 A C 2.426 179.916 177.584 -0.157 0.000 1.186 376 A CA 1.516 53.459 52.037 -0.157 0.000 0.616 376 A CB -0.876 18.076 19.000 -0.081 0.000 0.823 376 A HN 0.564 nan 8.150 nan 0.000 0.442 377 A N -0.488 122.224 122.820 -0.180 0.000 1.883 377 A HA -0.059 4.259 4.320 -0.003 0.000 0.217 377 A C 2.249 179.733 177.584 -0.167 0.000 1.186 377 A CA 2.021 53.960 52.037 -0.162 0.000 0.624 377 A CB -0.996 17.912 19.000 -0.153 0.000 0.822 377 A HN 0.412 nan 8.150 nan 0.000 0.444 378 V N -0.301 119.506 119.914 -0.177 0.000 2.307 378 V HA -0.202 3.917 4.120 -0.003 0.000 0.245 378 V C 3.054 179.231 176.094 0.139 0.000 1.045 378 V CA 1.835 64.119 62.300 -0.027 0.000 1.024 378 V CB -1.255 30.620 31.823 0.086 0.000 0.651 378 V HN 0.619 nan 8.190 nan 0.000 0.449 379 A N -0.287 122.562 122.820 0.049 0.000 1.940 379 A HA -0.169 4.149 4.320 -0.003 0.000 0.219 379 A C 2.206 179.864 177.584 0.123 0.000 1.176 379 A CA 1.803 53.923 52.037 0.139 0.000 0.631 379 A CB -0.524 18.495 19.000 0.031 0.000 0.814 379 A HN 0.522 nan 8.150 nan 0.000 0.446 380 L N -1.146 120.084 121.223 0.011 0.000 2.156 380 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 380 L C 2.504 179.322 176.870 -0.087 0.000 1.095 380 L CA 1.272 56.101 54.840 -0.018 0.000 0.770 380 L CB -0.333 41.695 42.059 -0.052 0.000 0.914 380 L HN 0.329 nan 8.230 nan 0.000 0.439 381 K N -0.603 119.654 120.400 -0.238 0.000 2.097 381 K HA -0.201 4.117 4.320 -0.003 0.000 0.206 381 K C 1.879 178.188 176.600 -0.485 0.000 1.049 381 K CA 1.683 57.594 56.287 -0.627 0.000 0.933 381 K CB -0.223 31.485 32.500 -1.320 0.000 0.717 381 K HN 0.263 nan 8.250 nan 0.000 0.442 382 W N 1.298 122.516 121.300 -0.136 0.000 2.525 382 W HA -0.081 4.577 4.660 -0.004 0.000 0.259 382 W C 1.408 177.974 176.519 0.079 0.000 1.253 382 W CA 0.722 58.163 57.345 0.159 0.000 1.262 382 W CB 0.213 29.783 29.460 0.184 0.000 1.122 382 W HN -0.053 nan 8.180 nan 0.000 0.607 383 K N -0.389 120.131 120.400 0.200 0.000 2.372 383 K HA 0.243 4.561 4.320 -0.003 0.000 0.200 383 K C 1.266 177.902 176.600 0.060 0.000 1.022 383 K CA 0.516 56.879 56.287 0.127 0.000 1.125 383 K CB 0.373 32.932 32.500 0.097 0.000 0.855 383 K HN 0.038 nan 8.250 nan 0.000 0.524 384 G N 2.054 110.862 108.800 0.013 0.000 2.176 384 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.252 384 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.252 384 G C -0.027 174.848 174.900 -0.041 0.000 1.024 384 G CA 0.046 45.133 45.100 -0.021 0.000 0.755 384 G HN 0.276 nan 8.290 nan 0.000 0.507 385 I N 0.139 120.673 120.570 -0.060 0.000 2.433 385 I HA 0.375 4.543 4.170 -0.003 0.000 0.292 385 I C 0.286 176.340 176.117 -0.105 0.000 1.001 385 I CA -0.767 60.499 61.300 -0.055 0.000 1.119 385 I CB 1.891 39.883 38.000 -0.012 0.000 1.289 385 I HN 0.167 nan 8.210 nan 0.000 0.438 386 E N 5.918 126.054 120.200 -0.106 0.000 2.227 386 E HA 0.355 4.703 4.350 -0.003 0.000 0.282 386 E C -1.487 175.028 176.600 -0.142 0.000 1.015 386 E CA -0.835 55.486 56.400 -0.131 0.000 0.823 386 E CB 1.644 31.274 29.700 -0.116 0.000 1.081 386 E HN 0.357 nan 8.360 nan 0.000 0.396 387 L N 5.889 127.020 121.223 -0.154 0.000 2.287 387 L HA 0.423 4.761 4.340 -0.003 0.000 0.287 387 L C -1.455 175.309 176.870 -0.177 0.000 1.022 387 L CA -0.208 54.527 54.840 -0.174 0.000 0.814 387 L CB 0.685 42.653 42.059 -0.152 0.000 1.217 387 L HN 0.659 nan 8.230 nan 0.000 0.420 388 C N 2.200 121.371 119.300 -0.214 0.000 3.108 388 C HA 0.831 5.289 4.460 -0.003 0.000 0.321 388 C C 1.156 176.010 174.990 -0.227 0.000 1.357 388 C CA -0.110 58.793 59.018 -0.191 0.000 1.562 388 C CB 1.324 28.962 27.740 -0.171 0.000 2.003 388 C HN 1.103 nan 8.230 nan 0.000 0.460 389 G N 0.245 108.940 108.800 -0.176 0.000 2.153 389 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.252 389 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.252 389 G C -0.104 174.714 174.900 -0.136 0.000 0.994 389 G CA 0.328 45.327 45.100 -0.168 0.000 0.698 389 G HN 0.894 nan 8.290 nan 0.000 0.521 390 V N 2.001 121.844 119.914 -0.118 0.000 2.397 390 V HA 0.359 4.477 4.120 -0.003 0.000 0.262 390 V C 1.600 177.673 176.094 -0.035 0.000 1.047 390 V CA 0.998 63.252 62.300 -0.076 0.000 1.003 390 V CB 0.958 32.728 31.823 -0.089 0.000 1.037 390 V HN 0.801 nan 8.190 nan 0.000 0.480 391 S N 4.070 119.779 115.700 0.016 0.000 2.517 391 S HA 0.246 4.714 4.470 -0.003 0.000 0.214 391 S C -0.064 174.627 174.600 0.152 0.000 0.991 391 S CA -0.100 58.133 58.200 0.055 0.000 0.906 391 S CB 0.099 63.329 63.200 0.050 0.000 0.789 391 S HN 0.565 nan 8.310 nan 0.000 0.513 392 F N 1.639 121.568 119.950 -0.034 0.000 2.605 392 F HA 0.518 5.043 4.527 -0.003 0.000 0.320 392 F C -2.102 173.671 175.800 -0.046 0.000 1.159 392 F CA -0.988 56.992 58.000 -0.034 0.000 0.999 392 F CB 1.716 40.700 39.000 -0.027 0.000 1.258 392 F HN -0.040 nan 8.300 nan 0.000 0.464 393 D N 6.300 126.204 120.400 -0.826 0.000 2.462 393 D HA 0.153 4.791 4.640 -0.003 0.000 0.245 393 D C 0.627 176.308 176.300 -1.031 0.000 1.122 393 D CA -0.290 53.295 54.000 -0.693 0.000 0.864 393 D CB 1.727 42.277 40.800 -0.416 0.000 1.098 393 D HN 0.698 nan 8.370 nan 0.000 0.541 394 L N 5.243 125.937 121.223 -0.881 0.000 2.127 394 L HA -0.117 4.221 4.340 -0.003 0.000 0.211 394 L C 1.861 178.444 176.870 -0.478 0.000 1.089 394 L CA 1.501 55.966 54.840 -0.625 0.000 0.757 394 L CB -0.569 41.431 42.059 -0.098 0.000 0.899 394 L HN 0.528 nan 8.230 nan 0.000 0.434 395 L N -0.876 119.882 121.223 -0.777 0.000 2.017 395 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 395 L C 2.257 178.919 176.870 -0.347 0.000 1.073 395 L CA 1.912 56.235 54.840 -0.861 0.000 0.745 395 L CB -0.661 40.601 42.059 -1.327 0.000 0.894 395 L HN 0.284 nan 8.230 nan 0.000 0.432 396 L N -0.591 120.434 121.223 -0.329 0.000 2.093 396 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 396 L C 2.687 179.554 176.870 -0.006 0.000 1.085 396 L CA 0.983 55.755 54.840 -0.114 0.000 0.755 396 L CB -0.999 40.972 42.059 -0.148 0.000 0.904 396 L HN 0.405 nan 8.230 nan 0.000 0.435 397 A N 0.339 123.087 122.820 -0.120 0.000 1.877 397 A HA -0.180 4.138 4.320 -0.003 0.000 0.216 397 A C 2.560 180.303 177.584 0.266 0.000 1.186 397 A CA 1.817 53.900 52.037 0.077 0.000 0.620 397 A CB -0.722 18.323 19.000 0.075 0.000 0.822 397 A HN 0.384 nan 8.150 nan 0.000 0.443 398 A N -1.568 121.405 122.820 0.255 0.000 1.902 398 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 398 A C 2.148 179.899 177.584 0.280 0.000 1.181 398 A CA 1.736 54.014 52.037 0.402 0.000 0.623 398 A CB -0.847 18.363 19.000 0.351 0.000 0.818 398 A HN 0.743 nan 8.150 nan 0.000 0.443 399 Y N 0.651 120.998 120.300 0.078 0.000 2.128 399 Y HA -0.189 4.358 4.550 -0.004 0.000 0.284 399 Y C 1.933 177.870 175.900 0.062 0.000 1.154 399 Y CA 1.849 59.982 58.100 0.055 0.000 1.149 399 Y CB -0.405 38.056 38.460 0.003 0.000 0.976 399 Y HN 0.222 nan 8.280 nan 0.000 0.505 400 L N -0.734 120.480 121.223 -0.015 0.000 2.093 400 L HA -0.228 4.110 4.340 -0.003 0.000 0.208 400 L C 2.493 179.322 176.870 -0.068 0.000 1.085 400 L CA 1.096 55.864 54.840 -0.120 0.000 0.755 400 L CB -0.622 41.436 42.059 -0.003 0.000 0.904 400 L HN 0.274 nan 8.230 nan 0.000 0.435 401 L N -0.858 120.388 121.223 0.040 0.000 2.083 401 L HA -0.111 4.227 4.340 -0.003 0.000 0.209 401 L C 0.270 177.199 176.870 0.097 0.000 1.083 401 L CA 0.952 55.824 54.840 0.053 0.000 0.752 401 L CB -0.071 42.028 42.059 0.067 0.000 0.899 401 L HN 0.273 nan 8.230 nan 0.000 0.433 402 D N -2.446 118.003 120.400 0.083 0.000 2.362 402 D HA 0.134 4.772 4.640 -0.003 0.000 0.228 402 D C -2.139 174.207 176.300 0.077 0.000 1.326 402 D CA -1.103 52.971 54.000 0.124 0.000 0.927 402 D CB 1.141 42.012 40.800 0.119 0.000 1.501 402 D HN -0.258 nan 8.370 nan 0.000 0.519 403 P HA -0.049 nan 4.420 nan 0.000 0.219 403 P C 1.156 178.532 177.300 0.125 0.000 1.146 403 P CA 1.144 64.255 63.100 0.019 0.000 0.808 403 P CB 0.333 31.949 31.700 -0.141 0.000 0.779 404 A N -0.565 122.314 122.820 0.098 0.000 2.067 404 A HA -0.187 4.131 4.320 -0.003 0.000 0.219 404 A C 2.164 179.804 177.584 0.093 0.000 1.158 404 A CA 1.137 53.228 52.037 0.091 0.000 0.661 404 A CB -0.981 18.066 19.000 0.077 0.000 0.801 404 A HN 0.078 nan 8.150 nan 0.000 0.452 405 Q N -0.950 118.912 119.800 0.103 0.000 2.291 405 Q HA -0.043 4.295 4.340 -0.003 0.000 0.206 405 Q C 1.380 177.452 176.000 0.121 0.000 0.976 405 Q CA 0.931 56.795 55.803 0.102 0.000 0.875 405 Q CB -0.637 28.169 28.738 0.114 0.000 0.927 405 Q HN 0.967 nan 8.270 nan 0.000 0.450 406 G N 0.751 109.638 108.800 0.144 0.000 2.273 406 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.280 406 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.280 406 G C 0.117 175.112 174.900 0.158 0.000 1.047 406 G CA 0.341 45.528 45.100 0.145 0.000 0.869 406 G HN 0.221 nan 8.290 nan 0.000 0.502 407 V N 1.446 121.474 119.914 0.191 0.000 2.509 407 V HA 0.233 4.351 4.120 -0.003 0.000 0.297 407 V C 1.245 177.491 176.094 0.254 0.000 1.014 407 V CA 1.202 63.638 62.300 0.227 0.000 1.127 407 V CB 0.998 32.985 31.823 0.275 0.000 0.925 407 V HN 0.657 nan 8.190 nan 0.000 0.480 408 D N 2.154 122.707 120.400 0.256 0.000 2.520 408 D HA 0.130 4.768 4.640 -0.003 0.000 0.223 408 D C -0.063 176.422 176.300 0.308 0.000 1.186 408 D CA -0.092 54.073 54.000 0.276 0.000 0.821 408 D CB 0.708 41.610 40.800 0.171 0.000 1.072 408 D HN 0.656 nan 8.370 nan 0.000 0.518 409 D N -1.312 119.189 120.400 0.169 0.000 2.639 409 D HA 0.076 4.714 4.640 -0.003 0.000 0.271 409 D C 0.946 176.842 176.300 -0.674 0.000 1.254 409 D CA -0.799 53.025 54.000 -0.294 0.000 0.810 409 D CB 1.460 42.205 40.800 -0.092 0.000 1.351 409 D HN -0.249 nan 8.370 nan 0.000 0.427 410 V N 0.701 120.002 119.914 -1.021 0.000 2.332 410 V HA -0.200 3.918 4.120 -0.003 0.000 0.248 410 V C 2.602 178.568 176.094 -0.214 0.000 1.055 410 V CA 2.807 64.695 62.300 -0.687 0.000 1.038 410 V CB -1.133 30.390 31.823 -0.501 0.000 0.651 410 V HN 0.792 nan 8.190 nan 0.000 0.450 411 A N -0.029 122.724 122.820 -0.112 0.000 1.908 411 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 411 A C 2.430 180.051 177.584 0.061 0.000 1.181 411 A CA 2.195 54.244 52.037 0.021 0.000 0.627 411 A CB -0.773 18.252 19.000 0.041 0.000 0.818 411 A HN 0.591 nan 8.150 nan 0.000 0.445 412 A N -0.319 122.532 122.820 0.052 0.000 1.930 412 A HA 0.195 4.513 4.320 -0.003 0.000 0.217 412 A C 2.484 180.166 177.584 0.164 0.000 1.175 412 A CA 2.002 54.103 52.037 0.107 0.000 0.627 412 A CB -0.916 18.155 19.000 0.118 0.000 0.815 412 A HN 1.018 nan 8.150 nan 0.000 0.443 413 A N -0.119 122.808 122.820 0.178 0.000 1.873 413 A HA 0.213 4.531 4.320 -0.003 0.000 0.215 413 A C 2.500 180.279 177.584 0.326 0.000 1.186 413 A CA 1.917 54.119 52.037 0.276 0.000 0.616 413 A CB -1.017 18.107 19.000 0.206 0.000 0.823 413 A HN 1.039 nan 8.150 nan 0.000 0.442 414 A N -0.361 122.576 122.820 0.195 0.000 1.933 414 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 414 A C 2.094 179.842 177.584 0.274 0.000 1.175 414 A CA 1.934 54.109 52.037 0.230 0.000 0.628 414 A CB -0.439 18.677 19.000 0.195 0.000 0.814 414 A HN 0.523 nan 8.150 nan 0.000 0.444 415 K N -0.885 119.642 120.400 0.211 0.000 2.280 415 K HA -0.039 4.279 4.320 -0.003 0.000 0.202 415 K C 1.856 178.541 176.600 0.141 0.000 1.047 415 K CA 1.199 57.583 56.287 0.161 0.000 0.942 415 K CB -0.232 32.338 32.500 0.118 0.000 0.739 415 K HN 0.547 nan 8.250 nan 0.000 0.457 416 M N 0.229 119.933 119.600 0.173 0.000 2.279 416 M HA -0.121 4.357 4.480 -0.003 0.000 0.264 416 M C 0.859 177.188 176.300 0.048 0.000 1.062 416 M CA 1.339 56.701 55.300 0.103 0.000 1.099 416 M CB 0.272 32.950 32.600 0.129 0.000 1.394 416 M HN -0.137 nan 8.290 nan 0.000 0.426 417 K N 0.455 120.925 120.400 0.118 0.000 2.593 417 K HA 0.147 4.465 4.320 -0.003 0.000 0.208 417 K C -0.076 176.604 176.600 0.133 0.000 1.051 417 K CA 0.072 56.412 56.287 0.089 0.000 1.111 417 K CB 0.620 33.193 32.500 0.123 0.000 0.849 417 K HN 0.214 nan 8.250 nan 0.000 0.479 418 Q N -0.820 119.051 119.800 0.119 0.000 2.481 418 Q HA -0.268 4.070 4.340 -0.003 0.000 0.272 418 Q C -0.697 175.387 176.000 0.140 0.000 1.157 418 Q CA 0.945 56.808 55.803 0.101 0.000 0.935 418 Q CB -2.932 25.841 28.738 0.058 0.000 1.338 418 Q HN 0.515 nan 8.270 nan 0.000 0.494 419 Y N -0.034 120.307 120.300 0.068 0.000 2.342 419 Y HA 0.341 4.892 4.550 0.002 0.000 0.338 419 Y C 0.737 176.673 175.900 0.059 0.000 0.965 419 Y CA -0.314 57.827 58.100 0.068 0.000 1.159 419 Y CB 0.944 39.460 38.460 0.094 0.000 1.157 419 Y HN 0.034 nan 8.280 nan 0.000 0.486 420 E N 3.770 123.903 120.200 -0.113 0.000 2.876 420 E HA 0.245 4.593 4.350 -0.003 0.000 0.208 420 E C 0.088 176.633 176.600 -0.092 0.000 0.981 420 E CA -0.156 56.233 56.400 -0.018 0.000 1.174 420 E CB 0.853 30.546 29.700 -0.011 0.000 1.047 420 E HN 0.643 nan 8.360 nan 0.000 0.477 421 A N 1.352 123.998 122.820 -0.290 0.000 2.840 421 A HA 0.327 4.645 4.320 -0.003 0.000 0.269 421 A C -0.078 177.551 177.584 0.076 0.000 1.439 421 A CA -0.013 51.923 52.037 -0.168 0.000 1.083 421 A CB 0.063 18.861 19.000 -0.337 0.000 1.019 421 A HN 0.109 nan 8.150 nan 0.000 0.607 422 V N -0.342 119.642 119.914 0.117 0.000 3.000 422 V HA 0.460 4.578 4.120 -0.003 0.000 0.300 422 V C -1.044 175.114 176.094 0.107 0.000 1.251 422 V CA -0.983 61.401 62.300 0.140 0.000 0.972 422 V CB 2.003 33.931 31.823 0.176 0.000 1.065 422 V HN 0.678 nan 8.190 nan 0.000 0.431 423 R N 5.058 125.633 120.500 0.124 0.000 2.500 423 R HA 0.574 4.912 4.340 -0.003 0.000 0.277 423 R C -2.584 173.766 176.300 0.083 0.000 1.026 423 R CA -1.689 54.448 56.100 0.061 0.000 1.058 423 R CB 1.012 31.294 30.300 -0.031 0.000 1.078 423 R HN 0.490 nan 8.270 nan 0.000 0.509 424 P HA 0.011 nan 4.420 nan 0.000 0.271 424 P C -0.275 177.015 177.300 -0.018 0.000 1.218 424 P CA -0.121 62.992 63.100 0.023 0.000 0.780 424 P CB 0.635 32.343 31.700 0.012 0.000 0.901 425 D N 1.397 121.829 120.400 0.054 0.000 2.123 425 D HA -0.201 4.437 4.640 -0.003 0.000 0.196 425 D C 1.572 177.876 176.300 0.008 0.000 0.992 425 D CA 1.416 55.460 54.000 0.075 0.000 0.833 425 D CB -0.209 40.759 40.800 0.280 0.000 0.954 425 D HN 0.612 nan 8.370 nan 0.000 0.455 426 E N 0.488 120.714 120.200 0.043 0.000 2.118 426 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 426 E C 1.906 178.485 176.600 -0.034 0.000 0.992 426 E CA 1.114 57.537 56.400 0.038 0.000 0.804 426 E CB 0.008 29.733 29.700 0.041 0.000 0.741 426 E HN 0.185 nan 8.360 nan 0.000 0.458 427 A N 0.220 122.988 122.820 -0.087 0.000 2.015 427 A HA -0.078 4.240 4.320 -0.003 0.000 0.219 427 A C 2.248 179.707 177.584 -0.208 0.000 1.163 427 A CA 1.240 53.207 52.037 -0.117 0.000 0.646 427 A CB -0.154 18.783 19.000 -0.104 0.000 0.806 427 A HN 0.228 nan 8.150 nan 0.000 0.448 428 V N -2.130 117.553 119.914 -0.386 0.000 2.426 428 V HA -0.133 3.985 4.120 -0.003 0.000 0.242 428 V C 2.049 177.853 176.094 -0.483 0.000 1.036 428 V CA 1.367 63.304 62.300 -0.604 0.000 1.044 428 V CB -0.898 30.182 31.823 -1.237 0.000 0.688 428 V HN 0.689 nan 8.190 nan 0.000 0.462 429 Y N 0.468 120.703 120.300 -0.109 0.000 2.500 429 Y HA 0.498 5.047 4.550 -0.002 0.000 0.270 429 Y C 1.587 177.468 175.900 -0.032 0.000 1.134 429 Y CA 0.405 58.474 58.100 -0.051 0.000 1.293 429 Y CB 0.206 38.653 38.460 -0.022 0.000 1.063 429 Y HN 0.376 nan 8.280 nan 0.000 0.534 430 G N 1.711 110.558 108.800 0.078 0.000 2.725 430 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.220 430 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.220 430 G C -0.891 174.049 174.900 0.067 0.000 1.357 430 G CA -0.334 44.796 45.100 0.051 0.000 0.866 430 G HN 0.331 nan 8.290 nan 0.000 0.548 431 K N -0.513 119.914 120.400 0.045 0.000 2.435 431 K HA 0.763 5.081 4.320 -0.003 0.000 0.251 431 K C 1.004 177.622 176.600 0.031 0.000 0.954 431 K CA 0.069 56.381 56.287 0.041 0.000 0.820 431 K CB 1.779 34.300 32.500 0.035 0.000 1.292 431 K HN 2.586 nan 8.250 nan 0.000 0.436 432 G N 1.359 110.175 108.800 0.027 0.000 2.634 432 G HA2 -0.454 3.504 3.960 -0.003 0.000 0.309 432 G HA3 -0.454 3.504 3.960 -0.003 0.000 0.309 432 G C 0.969 175.878 174.900 0.016 0.000 1.265 432 G CA 1.064 46.175 45.100 0.019 0.000 0.998 432 G HN 1.110 nan 8.290 nan 0.000 0.551 433 A N -0.261 122.566 122.820 0.013 0.000 2.070 433 A HA 0.109 4.427 4.320 -0.003 0.000 0.220 433 A C 2.150 179.743 177.584 0.014 0.000 1.159 433 A CA 2.504 54.547 52.037 0.010 0.000 0.656 433 A CB -0.308 18.697 19.000 0.008 0.000 0.800 433 A HN 0.772 nan 8.150 nan 0.000 0.453 434 K N -0.315 120.096 120.400 0.018 0.000 2.426 434 K HA 0.038 4.356 4.320 -0.003 0.000 0.193 434 K C 0.932 177.550 176.600 0.031 0.000 1.028 434 K CA -0.333 55.966 56.287 0.020 0.000 1.047 434 K CB -0.050 32.461 32.500 0.018 0.000 0.821 434 K HN 0.419 nan 8.250 nan 0.000 0.513 435 R N 0.876 121.397 120.500 0.035 0.000 2.585 435 R HA 0.132 4.470 4.340 -0.003 0.000 0.275 435 R C -1.246 175.083 176.300 0.049 0.000 1.018 435 R CA 0.517 56.648 56.100 0.052 0.000 1.072 435 R CB 0.505 30.827 30.300 0.036 0.000 0.953 435 R HN 0.229 nan 8.270 nan 0.000 0.419 436 A N 3.252 126.123 122.820 0.085 0.000 2.590 436 A HA 0.290 4.608 4.320 -0.003 0.000 0.294 436 A C -1.376 176.301 177.584 0.155 0.000 1.046 436 A CA -0.805 51.279 52.037 0.077 0.000 0.684 436 A CB 1.254 20.287 19.000 0.055 0.000 1.279 436 A HN 0.443 nan 8.150 nan 0.000 0.415 437 V N 3.759 123.746 119.914 0.121 0.000 2.508 437 V HA 0.392 4.510 4.120 -0.003 0.000 0.281 437 V C -1.260 174.923 176.094 0.148 0.000 1.041 437 V CA -0.516 61.901 62.300 0.194 0.000 1.016 437 V CB 0.503 32.392 31.823 0.111 0.000 0.984 437 V HN 0.870 nan 8.190 nan 0.000 0.478 438 P HA 0.257 nan 4.420 nan 0.000 0.277 438 P C -0.574 176.755 177.300 0.047 0.000 1.271 438 P CA -0.639 62.495 63.100 0.057 0.000 0.795 438 P CB 0.686 32.383 31.700 -0.005 0.000 1.101 439 D N -0.044 120.367 120.400 0.019 0.000 2.390 439 D HA -0.050 4.588 4.640 -0.003 0.000 0.236 439 D C 1.358 177.657 176.300 -0.001 0.000 1.189 439 D CA 0.104 54.112 54.000 0.014 0.000 0.887 439 D CB 0.376 41.178 40.800 0.002 0.000 1.198 439 D HN 0.497 nan 8.370 nan 0.000 0.444 440 E N 1.059 121.259 120.200 0.000 0.000 2.086 440 E HA -0.199 4.149 4.350 -0.003 0.000 0.200 440 E C -0.942 175.582 176.600 -0.126 0.000 1.012 440 E CA 1.267 57.640 56.400 -0.046 0.000 0.812 440 E CB -0.352 29.348 29.700 -0.000 0.000 0.743 440 E HN 0.286 nan 8.360 nan 0.000 0.453 441 P HA -0.157 nan 4.420 nan 0.000 0.215 441 P C 1.404 178.676 177.300 -0.048 0.000 1.153 441 P CA 1.132 64.205 63.100 -0.044 0.000 0.853 441 P CB 0.079 31.766 31.700 -0.021 0.000 0.788 442 V N -0.683 119.199 119.914 -0.053 0.000 2.379 442 V HA -0.176 3.942 4.120 -0.003 0.000 0.245 442 V C 2.359 178.409 176.094 -0.074 0.000 1.044 442 V CA 1.342 63.607 62.300 -0.058 0.000 1.036 442 V CB -1.201 30.584 31.823 -0.063 0.000 0.664 442 V HN 0.045 nan 8.190 nan 0.000 0.453 443 L N 1.203 122.381 121.223 -0.074 0.000 2.017 443 L HA -0.094 4.244 4.340 -0.003 0.000 0.208 443 L C 2.456 179.234 176.870 -0.153 0.000 1.073 443 L CA 2.511 57.334 54.840 -0.028 0.000 0.745 443 L CB -1.001 41.086 42.059 0.047 0.000 0.894 443 L HN 0.209 nan 8.230 nan 0.000 0.432 444 A N -0.800 121.729 122.820 -0.484 0.000 1.902 444 A HA -0.283 4.035 4.320 -0.003 0.000 0.217 444 A C 2.340 179.542 177.584 -0.637 0.000 1.181 444 A CA 1.859 53.339 52.037 -0.928 0.000 0.623 444 A CB -0.794 17.447 19.000 -1.264 0.000 0.818 444 A HN 0.661 nan 8.150 nan 0.000 0.443 445 E N -1.333 118.676 120.200 -0.318 0.000 2.106 445 E HA -0.270 4.078 4.350 -0.003 0.000 0.192 445 E C 1.884 178.404 176.600 -0.133 0.000 0.984 445 E CA 1.317 57.597 56.400 -0.200 0.000 0.806 445 E CB -0.230 29.502 29.700 0.054 0.000 0.750 445 E HN 0.786 nan 8.360 nan 0.000 0.458 446 H N 0.541 119.508 119.070 -0.171 0.000 2.326 446 H HA -0.049 4.505 4.556 -0.004 0.000 0.301 446 H C 1.952 177.227 175.328 -0.089 0.000 1.081 446 H CA 1.871 57.844 56.048 -0.125 0.000 1.334 446 H CB -0.231 29.437 29.762 -0.157 0.000 1.385 446 H HN 0.155 nan 8.280 nan 0.000 0.504 447 L N -0.618 120.505 121.223 -0.166 0.000 2.093 447 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 447 L C 2.515 179.295 176.870 -0.150 0.000 1.085 447 L CA 0.963 55.716 54.840 -0.144 0.000 0.755 447 L CB -0.450 41.658 42.059 0.082 0.000 0.904 447 L HN 0.207 nan 8.230 nan 0.000 0.435 448 V N -0.081 119.696 119.914 -0.228 0.000 2.358 448 V HA -0.237 3.881 4.120 -0.003 0.000 0.246 448 V C 2.615 178.632 176.094 -0.128 0.000 1.047 448 V CA 1.603 63.761 62.300 -0.236 0.000 1.035 448 V CB -0.557 30.939 31.823 -0.545 0.000 0.658 448 V HN 0.402 nan 8.190 nan 0.000 0.452 449 R N -0.173 120.257 120.500 -0.117 0.000 2.120 449 R HA -0.114 4.224 4.340 -0.003 0.000 0.234 449 R C 2.387 178.669 176.300 -0.030 0.000 1.123 449 R CA 1.141 57.229 56.100 -0.020 0.000 0.975 449 R CB -0.201 30.110 30.300 0.017 0.000 0.866 449 R HN 0.498 nan 8.270 nan 0.000 0.446 450 K N 0.034 120.347 120.400 -0.145 0.000 2.062 450 K HA -0.019 4.299 4.320 -0.003 0.000 0.205 450 K C 2.119 178.686 176.600 -0.055 0.000 1.051 450 K CA 1.178 57.374 56.287 -0.150 0.000 0.941 450 K CB -0.048 32.288 32.500 -0.273 0.000 0.719 450 K HN 0.108 nan 8.250 nan 0.000 0.440 451 A N 1.651 124.455 122.820 -0.027 0.000 1.930 451 A HA -0.080 4.238 4.320 -0.003 0.000 0.217 451 A C 2.370 180.005 177.584 0.084 0.000 1.175 451 A CA 1.739 53.803 52.037 0.044 0.000 0.627 451 A CB -0.531 18.491 19.000 0.036 0.000 0.815 451 A HN 0.316 nan 8.150 nan 0.000 0.443 452 A N -0.099 122.756 122.820 0.058 0.000 1.933 452 A HA 0.177 4.495 4.320 -0.003 0.000 0.218 452 A C 2.483 180.131 177.584 0.107 0.000 1.175 452 A CA 1.987 54.096 52.037 0.120 0.000 0.628 452 A CB -0.935 18.141 19.000 0.126 0.000 0.814 452 A HN 0.994 nan 8.150 nan 0.000 0.444 453 A N 0.034 122.841 122.820 -0.022 0.000 1.877 453 A HA -0.075 4.243 4.320 -0.003 0.000 0.216 453 A C 2.111 179.574 177.584 -0.202 0.000 1.186 453 A CA 1.507 53.336 52.037 -0.346 0.000 0.620 453 A CB -0.622 18.206 19.000 -0.287 0.000 0.822 453 A HN 0.485 nan 8.150 nan 0.000 0.443 454 I N -1.669 118.890 120.570 -0.019 0.000 2.163 454 I HA -0.300 3.868 4.170 -0.003 0.000 0.243 454 I C 2.531 178.721 176.117 0.121 0.000 1.085 454 I CA 1.515 62.865 61.300 0.083 0.000 1.347 454 I CB -0.353 37.748 38.000 0.168 0.000 1.044 454 I HN 0.713 nan 8.210 nan 0.000 0.408 455 W N 2.107 123.389 121.300 -0.031 0.000 2.338 455 W HA -0.291 4.364 4.660 -0.008 0.000 0.304 455 W C 2.403 178.888 176.519 -0.057 0.000 1.212 455 W CA 2.154 59.485 57.345 -0.024 0.000 1.264 455 W CB -0.009 29.456 29.460 0.008 0.000 1.142 455 W HN 0.188 nan 8.180 nan 0.000 0.512 456 E N 0.539 120.751 120.200 0.020 0.000 2.112 456 E HA -0.139 4.209 4.350 -0.003 0.000 0.190 456 E C 2.185 178.710 176.600 -0.125 0.000 0.979 456 E CA 1.418 57.772 56.400 -0.078 0.000 0.814 456 E CB -0.827 28.875 29.700 0.003 0.000 0.762 456 E HN 0.334 nan 8.360 nan 0.000 0.460 457 L N 0.473 121.617 121.223 -0.132 0.000 2.418 457 L HA 0.093 4.431 4.340 -0.003 0.000 0.218 457 L C 2.431 179.288 176.870 -0.023 0.000 1.125 457 L CA 0.713 55.548 54.840 -0.009 0.000 0.835 457 L CB -0.335 41.719 42.059 -0.009 0.000 0.953 457 L HN 0.246 nan 8.230 nan 0.000 0.454 458 E N 0.947 120.972 120.200 -0.290 0.000 2.049 458 E HA -0.334 4.014 4.350 -0.003 0.000 0.198 458 E C 2.297 178.593 176.600 -0.506 0.000 1.007 458 E CA 1.642 57.570 56.400 -0.786 0.000 0.809 458 E CB 0.069 29.237 29.700 -0.887 0.000 0.749 458 E HN 0.165 nan 8.360 nan 0.000 0.450 459 R N 0.533 120.839 120.500 -0.323 0.000 2.073 459 R HA -0.070 4.268 4.340 -0.003 0.000 0.234 459 R C -0.855 175.394 176.300 -0.085 0.000 1.134 459 R CA 1.946 57.923 56.100 -0.204 0.000 0.952 459 R CB -1.459 28.730 30.300 -0.185 0.000 0.850 459 R HN 0.264 nan 8.270 nan 0.000 0.433 460 P HA -0.076 nan 4.420 nan 0.000 0.215 460 P C 0.958 178.268 177.300 0.016 0.000 1.153 460 P CA 1.250 64.354 63.100 0.007 0.000 0.853 460 P CB -0.139 31.586 31.700 0.042 0.000 0.788 461 F N -1.059 118.878 119.950 -0.021 0.000 2.146 461 F HA -0.086 4.438 4.527 -0.005 0.000 0.298 461 F C 2.252 178.091 175.800 0.065 0.000 1.096 461 F CA 1.234 59.278 58.000 0.073 0.000 1.275 461 F CB -1.183 37.961 39.000 0.240 0.000 1.008 461 F HN -0.214 nan 8.300 nan 0.000 0.480 462 L N -0.525 120.797 121.223 0.164 0.000 2.083 462 L HA -0.225 4.113 4.340 -0.003 0.000 0.209 462 L C 2.034 178.929 176.870 0.042 0.000 1.083 462 L CA 1.130 56.027 54.840 0.095 0.000 0.752 462 L CB -0.631 41.413 42.059 -0.025 0.000 0.899 462 L HN 0.055 nan 8.230 nan 0.000 0.433 463 D N -0.162 120.240 120.400 0.003 0.000 2.097 463 D HA -0.228 4.410 4.640 -0.003 0.000 0.195 463 D C 2.054 178.345 176.300 -0.015 0.000 0.989 463 D CA 1.218 55.209 54.000 -0.015 0.000 0.827 463 D CB 0.028 40.809 40.800 -0.032 0.000 0.966 463 D HN 0.349 nan 8.370 nan 0.000 0.456 464 E N 0.069 120.249 120.200 -0.033 0.000 2.106 464 E HA -0.103 4.245 4.350 -0.003 0.000 0.192 464 E C 2.281 178.870 176.600 -0.017 0.000 0.984 464 E CA 0.335 56.704 56.400 -0.052 0.000 0.806 464 E CB -0.032 29.594 29.700 -0.124 0.000 0.750 464 E HN 0.204 nan 8.360 nan 0.000 0.458 465 L N 0.295 121.533 121.223 0.026 0.000 2.046 465 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 465 L C 2.733 179.625 176.870 0.035 0.000 1.077 465 L CA 1.273 56.142 54.840 0.048 0.000 0.747 465 L CB -0.298 41.826 42.059 0.107 0.000 0.896 465 L HN 0.086 nan 8.230 nan 0.000 0.432 466 R N -0.386 120.132 120.500 0.031 0.000 2.081 466 R HA -0.121 4.217 4.340 -0.003 0.000 0.235 466 R C 2.419 178.729 176.300 0.016 0.000 1.131 466 R CA 1.165 57.280 56.100 0.026 0.000 0.960 466 R CB -0.283 30.028 30.300 0.017 0.000 0.856 466 R HN 0.322 nan 8.270 nan 0.000 0.436 467 R N 0.330 120.831 120.500 0.002 0.000 2.096 467 R HA -0.063 4.276 4.340 -0.003 0.000 0.235 467 R C 1.402 177.696 176.300 -0.011 0.000 1.127 467 R CA 1.183 57.280 56.100 -0.005 0.000 0.968 467 R CB -0.233 30.059 30.300 -0.014 0.000 0.861 467 R HN 0.200 nan 8.270 nan 0.000 0.440 468 N N 0.763 119.450 118.700 -0.021 0.000 2.461 468 N HA -0.048 4.690 4.740 -0.003 0.000 0.188 468 N C -0.519 174.974 175.510 -0.027 0.000 1.134 468 N CA 0.393 53.411 53.050 -0.053 0.000 0.878 468 N CB 0.184 38.623 38.487 -0.079 0.000 0.972 468 N HN 0.173 nan 8.380 nan 0.000 0.456 469 E N -0.539 119.677 120.200 0.027 0.000 2.416 469 E HA -0.262 4.086 4.350 -0.003 0.000 0.249 469 E C -0.250 176.462 176.600 0.188 0.000 1.124 469 E CA 0.255 56.721 56.400 0.110 0.000 0.732 469 E CB -1.536 28.231 29.700 0.112 0.000 1.286 469 E HN 0.542 nan 8.360 nan 0.000 0.394 470 Q N -0.698 119.160 119.800 0.098 0.000 2.164 470 Q HA -0.011 4.327 4.340 -0.003 0.000 0.226 470 Q C 1.398 177.438 176.000 0.066 0.000 0.813 470 Q CA 0.272 56.126 55.803 0.085 0.000 0.978 470 Q CB 0.518 29.284 28.738 0.046 0.000 1.149 470 Q HN 0.377 nan 8.270 nan 0.000 0.489 471 D N 1.112 121.551 120.400 0.065 0.000 2.144 471 D HA -0.209 4.429 4.640 -0.003 0.000 0.199 471 D C 1.516 177.844 176.300 0.047 0.000 0.984 471 D CA 0.918 54.957 54.000 0.064 0.000 0.834 471 D CB -0.040 40.794 40.800 0.057 0.000 0.955 471 D HN 0.169 nan 8.370 nan 0.000 0.465 472 R N -0.243 120.275 120.500 0.030 0.000 2.115 472 R HA 0.005 4.343 4.340 -0.003 0.000 0.226 472 R C 2.487 178.787 176.300 0.001 0.000 1.100 472 R CA 0.406 56.511 56.100 0.008 0.000 0.980 472 R CB -0.385 29.907 30.300 -0.013 0.000 0.875 472 R HN 0.145 nan 8.270 nan 0.000 0.445 473 L N 1.125 122.351 121.223 0.004 0.000 2.042 473 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 473 L C 1.993 178.872 176.870 0.015 0.000 1.076 473 L CA 1.537 56.378 54.840 0.002 0.000 0.749 473 L CB -0.445 41.622 42.059 0.014 0.000 0.893 473 L HN 0.138 nan 8.230 nan 0.000 0.432 474 L N -1.620 119.622 121.223 0.031 0.000 2.023 474 L HA -0.077 4.261 4.340 -0.003 0.000 0.205 474 L C 2.263 179.143 176.870 0.016 0.000 1.073 474 L CA 1.743 56.601 54.840 0.030 0.000 0.745 474 L CB -0.564 41.530 42.059 0.059 0.000 0.900 474 L HN 0.060 nan 8.230 nan 0.000 0.435 475 V N -0.337 119.594 119.914 0.028 0.000 2.453 475 V HA -0.173 3.945 4.120 -0.003 0.000 0.247 475 V C 2.182 178.277 176.094 0.001 0.000 1.048 475 V CA 1.954 64.266 62.300 0.020 0.000 1.049 475 V CB -0.617 31.225 31.823 0.032 0.000 0.672 475 V HN 0.512 nan 8.190 nan 0.000 0.457 476 E N -1.058 119.140 120.200 -0.004 0.000 2.431 476 E HA 0.122 4.470 4.350 -0.003 0.000 0.200 476 E C 1.587 178.176 176.600 -0.018 0.000 0.995 476 E CA 0.197 56.589 56.400 -0.014 0.000 0.915 476 E CB 0.620 30.309 29.700 -0.017 0.000 0.930 476 E HN 0.443 nan 8.360 nan 0.000 0.496 477 L N 0.240 121.455 121.223 -0.014 0.000 2.919 477 L HA 0.114 4.452 4.340 -0.003 0.000 0.169 477 L C 1.826 178.690 176.870 -0.011 0.000 1.228 477 L CA 0.508 55.340 54.840 -0.013 0.000 0.862 477 L CB 0.255 42.307 42.059 -0.011 0.000 1.313 477 L HN -0.220 nan 8.230 nan 0.000 0.526 478 E N 0.139 120.338 120.200 -0.001 0.000 2.077 478 E HA -0.253 4.095 4.350 -0.003 0.000 0.193 478 E C 2.021 178.602 176.600 -0.031 0.000 0.989 478 E CA 1.566 57.965 56.400 -0.002 0.000 0.800 478 E CB -0.248 29.467 29.700 0.026 0.000 0.746 478 E HN 0.611 nan 8.360 nan 0.000 0.452 479 Q N -0.285 119.491 119.800 -0.039 0.000 2.079 479 Q HA -0.092 4.246 4.340 -0.003 0.000 0.200 479 Q C -0.551 175.418 176.000 -0.051 0.000 0.974 479 Q CA 1.342 57.109 55.803 -0.059 0.000 0.840 479 Q CB -0.786 27.917 28.738 -0.058 0.000 0.898 479 Q HN 0.237 nan 8.270 nan 0.000 0.430 480 P HA -0.149 nan 4.420 nan 0.000 0.217 480 P C 1.235 178.512 177.300 -0.038 0.000 1.151 480 P CA 0.824 63.901 63.100 -0.038 0.000 0.828 480 P CB 0.020 31.701 31.700 -0.032 0.000 0.788 481 L N -0.558 120.643 121.223 -0.035 0.000 2.083 481 L HA -0.101 4.237 4.340 -0.003 0.000 0.209 481 L C 2.368 179.214 176.870 -0.039 0.000 1.083 481 L CA 1.860 56.677 54.840 -0.038 0.000 0.752 481 L CB -1.500 40.539 42.059 -0.034 0.000 0.899 481 L HN -0.100 nan 8.230 nan 0.000 0.433 482 S N -1.298 114.376 115.700 -0.044 0.000 2.370 482 S HA -0.208 4.260 4.470 -0.003 0.000 0.226 482 S C 2.088 176.668 174.600 -0.034 0.000 1.033 482 S CA 1.757 59.931 58.200 -0.044 0.000 1.011 482 S CB -0.380 62.775 63.200 -0.074 0.000 0.852 482 S HN 0.675 nan 8.310 nan 0.000 0.457 483 S N 1.043 116.717 115.700 -0.044 0.000 2.383 483 S HA 0.079 4.547 4.470 -0.003 0.000 0.227 483 S C 1.726 176.315 174.600 -0.019 0.000 1.026 483 S CA 1.244 59.419 58.200 -0.042 0.000 0.981 483 S CB -0.367 62.801 63.200 -0.053 0.000 0.818 483 S HN 0.541 nan 8.310 nan 0.000 0.472 484 I N 1.304 121.863 120.570 -0.018 0.000 2.252 484 I HA -0.143 4.025 4.170 -0.003 0.000 0.245 484 I C 1.973 178.099 176.117 0.016 0.000 1.102 484 I CA 1.006 62.300 61.300 -0.009 0.000 1.385 484 I CB -0.338 37.646 38.000 -0.026 0.000 1.064 484 I HN 0.229 nan 8.210 nan 0.000 0.414 485 L N 0.513 121.744 121.223 0.014 0.000 2.083 485 L HA -0.185 4.153 4.340 -0.003 0.000 0.209 485 L C 2.867 179.851 176.870 0.191 0.000 1.083 485 L CA 1.208 56.093 54.840 0.076 0.000 0.752 485 L CB -0.741 41.359 42.059 0.069 0.000 0.899 485 L HN 0.238 nan 8.230 nan 0.000 0.433 486 A N 0.183 123.078 122.820 0.126 0.000 1.902 486 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 486 A C 2.166 179.860 177.584 0.183 0.000 1.181 486 A CA 1.715 53.838 52.037 0.144 0.000 0.623 486 A CB -0.406 18.608 19.000 0.023 0.000 0.818 486 A HN 0.479 nan 8.150 nan 0.000 0.443 487 E N -0.629 119.641 120.200 0.116 0.000 2.072 487 E HA -0.179 4.169 4.350 -0.003 0.000 0.191 487 E C 2.099 178.796 176.600 0.162 0.000 0.985 487 E CA 1.437 57.910 56.400 0.121 0.000 0.801 487 E CB -0.312 29.416 29.700 0.046 0.000 0.750 487 E HN 0.674 nan 8.360 nan 0.000 0.452 488 M N 0.749 120.449 119.600 0.166 0.000 2.086 488 M HA -0.185 4.293 4.480 -0.003 0.000 0.261 488 M C 2.117 178.587 176.300 0.284 0.000 1.067 488 M CA 1.588 57.007 55.300 0.198 0.000 1.116 488 M CB -0.216 32.515 32.600 0.218 0.000 1.348 488 M HN 0.048 nan 8.290 nan 0.000 0.407 489 E N -0.181 120.262 120.200 0.404 0.000 2.077 489 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 489 E C 1.825 178.761 176.600 0.560 0.000 0.989 489 E CA 1.312 58.009 56.400 0.494 0.000 0.800 489 E CB -0.284 29.796 29.700 0.634 0.000 0.746 489 E HN 0.395 nan 8.360 nan 0.000 0.452 490 F N 1.507 121.651 119.950 0.323 0.000 2.171 490 F HA -0.117 4.408 4.527 -0.003 0.000 0.300 490 F C 2.174 178.006 175.800 0.053 0.000 1.090 490 F CA 1.242 59.311 58.000 0.115 0.000 1.293 490 F CB -0.361 38.589 39.000 -0.083 0.000 1.013 490 F HN -0.065 nan 8.300 nan 0.000 0.486 491 A N 0.272 123.065 122.820 -0.045 0.000 1.902 491 A HA 0.277 4.595 4.320 -0.003 0.000 0.217 491 A C 1.716 179.197 177.584 -0.171 0.000 1.181 491 A CA 1.328 53.236 52.037 -0.215 0.000 0.623 491 A CB -1.545 17.326 19.000 -0.215 0.000 0.818 491 A HN 1.001 nan 8.150 nan 0.000 0.443 492 G N -2.544 106.193 108.800 -0.106 0.000 2.855 492 G HA2 0.015 3.973 3.960 -0.003 0.000 0.352 492 G HA3 0.015 3.973 3.960 -0.003 0.000 0.352 492 G C -0.481 174.292 174.900 -0.211 0.000 1.415 492 G CA -0.316 44.557 45.100 -0.379 0.000 0.871 492 G HN 1.178 nan 8.290 nan 0.000 0.543 493 V N 0.507 120.300 119.914 -0.200 0.000 2.540 493 V HA 0.592 4.710 4.120 -0.003 0.000 0.302 493 V C 0.402 176.459 176.094 -0.062 0.000 1.035 493 V CA -0.762 61.513 62.300 -0.041 0.000 0.873 493 V CB 1.737 33.622 31.823 0.103 0.000 0.992 493 V HN 0.996 nan 8.190 nan 0.000 0.428 494 K N 3.397 123.772 120.400 -0.041 0.000 2.350 494 K HA 0.466 4.785 4.320 -0.003 0.000 0.279 494 K C -0.889 175.661 176.600 -0.083 0.000 1.027 494 K CA 0.158 56.404 56.287 -0.068 0.000 0.969 494 K CB 0.975 33.443 32.500 -0.054 0.000 0.954 494 K HN 0.462 nan 8.250 nan 0.000 0.474 495 V N 3.800 123.627 119.914 -0.145 0.000 2.555 495 V HA 0.181 4.299 4.120 -0.003 0.000 0.302 495 V C -0.643 175.358 176.094 -0.156 0.000 1.038 495 V CA -0.921 61.233 62.300 -0.242 0.000 0.887 495 V CB 1.741 33.377 31.823 -0.312 0.000 0.991 495 V HN 0.804 nan 8.190 nan 0.000 0.434 496 D N 3.074 123.386 120.400 -0.147 0.000 2.483 496 D HA 0.087 4.725 4.640 -0.003 0.000 0.220 496 D C 1.514 177.756 176.300 -0.097 0.000 1.173 496 D CA 0.266 54.213 54.000 -0.089 0.000 0.964 496 D CB 1.193 41.959 40.800 -0.056 0.000 1.046 496 D HN 0.764 nan 8.370 nan 0.000 0.517 497 T N 0.950 115.451 114.554 -0.088 0.000 2.788 497 T HA -0.175 4.173 4.350 -0.003 0.000 0.268 497 T C 1.672 176.339 174.700 -0.055 0.000 1.044 497 T CA 0.685 62.740 62.100 -0.076 0.000 1.139 497 T CB 0.075 68.906 68.868 -0.061 0.000 0.867 497 T HN 0.136 nan 8.240 nan 0.000 0.454 498 K N 1.002 121.375 120.400 -0.046 0.000 2.057 498 K HA 0.015 4.333 4.320 -0.003 0.000 0.207 498 K C 2.532 179.109 176.600 -0.037 0.000 1.049 498 K CA 1.305 57.571 56.287 -0.036 0.000 0.931 498 K CB -0.419 32.064 32.500 -0.029 0.000 0.714 498 K HN 0.311 nan 8.250 nan 0.000 0.440 499 R N 1.357 121.831 120.500 -0.044 0.000 2.073 499 R HA -0.014 4.324 4.340 -0.003 0.000 0.234 499 R C 2.358 178.630 176.300 -0.047 0.000 1.134 499 R CA 1.166 57.239 56.100 -0.045 0.000 0.952 499 R CB -0.668 29.603 30.300 -0.049 0.000 0.850 499 R HN 0.123 nan 8.270 nan 0.000 0.433 500 L N 0.057 121.247 121.223 -0.055 0.000 2.046 500 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 500 L C 2.265 179.116 176.870 -0.032 0.000 1.077 500 L CA 1.743 56.556 54.840 -0.045 0.000 0.747 500 L CB -0.450 41.574 42.059 -0.058 0.000 0.896 500 L HN 0.347 nan 8.230 nan 0.000 0.432 501 E N -0.546 119.634 120.200 -0.033 0.000 2.110 501 E HA -0.287 4.061 4.350 -0.003 0.000 0.193 501 E C 2.107 178.692 176.600 -0.024 0.000 0.988 501 E CA 1.070 57.455 56.400 -0.026 0.000 0.804 501 E CB 0.008 29.692 29.700 -0.026 0.000 0.745 501 E HN 0.307 nan 8.360 nan 0.000 0.458 502 Q N 0.594 120.378 119.800 -0.026 0.000 2.079 502 Q HA -0.085 4.253 4.340 -0.003 0.000 0.200 502 Q C 1.924 177.909 176.000 -0.025 0.000 0.974 502 Q CA 1.504 57.292 55.803 -0.025 0.000 0.840 502 Q CB -0.035 28.687 28.738 -0.027 0.000 0.898 502 Q HN 0.262 nan 8.270 nan 0.000 0.430 503 M N -0.982 118.601 119.600 -0.028 0.000 2.117 503 M HA -0.076 4.402 4.480 -0.003 0.000 0.262 503 M C 2.049 178.336 176.300 -0.021 0.000 1.065 503 M CA 1.601 56.884 55.300 -0.027 0.000 1.114 503 M CB -0.634 31.949 32.600 -0.028 0.000 1.361 503 M HN 0.423 nan 8.290 nan 0.000 0.408 504 G N 0.684 109.473 108.800 -0.018 0.000 2.442 504 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.219 504 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.219 504 G C 1.593 176.481 174.900 -0.020 0.000 1.141 504 G CA 0.888 45.977 45.100 -0.017 0.000 0.763 504 G HN 0.412 nan 8.290 nan 0.000 0.554 505 K N 0.344 120.733 120.400 -0.019 0.000 2.026 505 K HA -0.066 4.252 4.320 -0.003 0.000 0.208 505 K C 2.434 179.023 176.600 -0.018 0.000 1.048 505 K CA 1.411 57.688 56.287 -0.017 0.000 0.929 505 K CB -0.190 32.301 32.500 -0.015 0.000 0.713 505 K HN 0.359 nan 8.250 nan 0.000 0.439 506 E N 0.850 121.039 120.200 -0.019 0.000 2.150 506 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 506 E C 2.071 178.657 176.600 -0.023 0.000 0.985 506 E CA 0.723 57.112 56.400 -0.018 0.000 0.814 506 E CB -0.030 29.659 29.700 -0.018 0.000 0.752 506 E HN 0.232 nan 8.360 nan 0.000 0.466 507 L N 0.458 121.663 121.223 -0.029 0.000 2.056 507 L HA -0.146 4.192 4.340 -0.003 0.000 0.207 507 L C 2.599 179.438 176.870 -0.051 0.000 1.078 507 L CA 0.887 55.700 54.840 -0.044 0.000 0.749 507 L CB -0.439 41.593 42.059 -0.045 0.000 0.901 507 L HN 0.142 nan 8.230 nan 0.000 0.433 508 A N 0.035 122.833 122.820 -0.037 0.000 1.908 508 A HA -0.249 4.069 4.320 -0.003 0.000 0.218 508 A C 2.136 179.706 177.584 -0.023 0.000 1.181 508 A CA 1.877 53.896 52.037 -0.029 0.000 0.627 508 A CB -0.452 18.537 19.000 -0.019 0.000 0.818 508 A HN 0.484 nan 8.150 nan 0.000 0.445 509 E N -0.535 119.653 120.200 -0.020 0.000 2.047 509 E HA -0.225 4.123 4.350 -0.003 0.000 0.191 509 E C 2.333 178.921 176.600 -0.020 0.000 0.987 509 E CA 1.365 57.757 56.400 -0.014 0.000 0.799 509 E CB -0.249 29.445 29.700 -0.009 0.000 0.752 509 E HN 0.737 nan 8.360 nan 0.000 0.449 510 Q N 0.509 120.290 119.800 -0.031 0.000 2.084 510 Q HA -0.141 4.197 4.340 -0.003 0.000 0.202 510 Q C 2.382 178.334 176.000 -0.081 0.000 0.978 510 Q CA 0.998 56.772 55.803 -0.048 0.000 0.844 510 Q CB -0.101 28.602 28.738 -0.059 0.000 0.898 510 Q HN 0.301 nan 8.270 nan 0.000 0.426 511 L N -0.242 120.931 121.223 -0.082 0.000 2.083 511 L HA -0.133 4.205 4.340 -0.003 0.000 0.209 511 L C 2.369 179.244 176.870 0.007 0.000 1.083 511 L CA 1.075 55.881 54.840 -0.056 0.000 0.752 511 L CB -0.706 41.306 42.059 -0.078 0.000 0.899 511 L HN 0.346 nan 8.230 nan 0.000 0.433 512 G N -0.906 107.891 108.800 -0.005 0.000 2.418 512 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.217 512 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.217 512 G C 1.565 176.454 174.900 -0.017 0.000 1.158 512 G CA 1.257 46.358 45.100 0.001 0.000 0.771 512 G HN 0.271 nan 8.290 nan 0.000 0.545 513 T N 0.913 115.457 114.554 -0.017 0.000 2.674 513 T HA -0.117 4.232 4.350 -0.003 0.000 0.265 513 T C 2.578 177.257 174.700 -0.035 0.000 1.039 513 T CA 1.388 63.479 62.100 -0.015 0.000 1.150 513 T CB -0.370 68.498 68.868 0.000 0.000 0.864 513 T HN 0.053 nan 8.240 nan 0.000 0.427 514 V N 1.521 121.410 119.914 -0.042 0.000 2.343 514 V HA -0.181 3.937 4.120 -0.003 0.000 0.247 514 V C 2.527 178.532 176.094 -0.148 0.000 1.051 514 V CA 1.886 64.157 62.300 -0.049 0.000 1.036 514 V CB -0.648 31.141 31.823 -0.056 0.000 0.654 514 V HN 0.556 nan 8.190 nan 0.000 0.451 515 E N -0.239 119.853 120.200 -0.180 0.000 2.058 515 E HA -0.282 4.066 4.350 -0.003 0.000 0.194 515 E C 2.330 178.523 176.600 -0.679 0.000 0.997 515 E CA 1.478 57.583 56.400 -0.491 0.000 0.801 515 E CB -0.039 29.487 29.700 -0.289 0.000 0.746 515 E HN 0.534 nan 8.360 nan 0.000 0.450 516 Q N 0.219 119.849 119.800 -0.283 0.000 2.079 516 Q HA -0.161 4.177 4.340 -0.003 0.000 0.200 516 Q C 2.214 178.158 176.000 -0.093 0.000 0.974 516 Q CA 1.195 56.934 55.803 -0.107 0.000 0.840 516 Q CB -0.433 28.312 28.738 0.011 0.000 0.898 516 Q HN 0.100 nan 8.270 nan 0.000 0.430 517 R N 1.038 121.479 120.500 -0.098 0.000 2.096 517 R HA -0.026 4.312 4.340 -0.003 0.000 0.235 517 R C 2.076 178.344 176.300 -0.054 0.000 1.127 517 R CA 1.074 57.149 56.100 -0.041 0.000 0.968 517 R CB -0.618 29.671 30.300 -0.017 0.000 0.861 517 R HN 0.283 nan 8.270 nan 0.000 0.440 518 I N -0.417 120.043 120.570 -0.184 0.000 2.202 518 I HA -0.283 3.885 4.170 -0.003 0.000 0.242 518 I C 1.584 177.696 176.117 -0.009 0.000 1.091 518 I CA 1.208 62.407 61.300 -0.167 0.000 1.368 518 I CB -0.378 37.381 38.000 -0.401 0.000 1.058 518 I HN 0.139 nan 8.210 nan 0.000 0.410 519 Y N 0.811 121.111 120.300 -0.000 0.000 2.224 519 Y HA -0.228 4.320 4.550 -0.003 0.000 0.289 519 Y C 2.550 178.489 175.900 0.066 0.000 1.146 519 Y CA 1.001 59.137 58.100 0.060 0.000 1.182 519 Y CB -0.935 37.524 38.460 -0.002 0.000 0.983 519 Y HN 0.269 nan 8.280 nan 0.000 0.524 520 E N 0.348 120.657 120.200 0.181 0.000 2.051 520 E HA -0.174 4.174 4.350 -0.003 0.000 0.192 520 E C 1.984 178.653 176.600 0.114 0.000 0.991 520 E CA 1.152 57.625 56.400 0.121 0.000 0.799 520 E CB -0.285 29.462 29.700 0.079 0.000 0.748 520 E HN 0.426 nan 8.360 nan 0.000 0.449 521 L N 0.032 121.326 121.223 0.117 0.000 2.217 521 L HA -0.060 4.278 4.340 -0.003 0.000 0.211 521 L C 2.394 179.344 176.870 0.133 0.000 1.107 521 L CA 0.801 55.732 54.840 0.152 0.000 0.783 521 L CB -0.184 41.981 42.059 0.177 0.000 0.919 521 L HN 0.190 nan 8.230 nan 0.000 0.442 522 A N -0.646 122.245 122.820 0.119 0.000 2.132 522 A HA 0.266 4.584 4.320 -0.003 0.000 0.213 522 A C 1.820 179.431 177.584 0.045 0.000 1.154 522 A CA 0.766 52.833 52.037 0.049 0.000 0.753 522 A CB -0.259 18.831 19.000 0.150 0.000 0.826 522 A HN 0.472 nan 8.150 nan 0.000 0.469 523 G N -0.950 107.905 108.800 0.091 0.000 2.148 523 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.254 523 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.254 523 G C -0.045 174.890 174.900 0.058 0.000 0.981 523 G CA 0.887 46.024 45.100 0.062 0.000 0.670 523 G HN 1.579 nan 8.290 nan 0.000 0.528 524 Q N -1.951 117.913 119.800 0.108 0.000 2.829 524 Q HA 0.597 4.935 4.340 -0.003 0.000 0.296 524 Q C -1.361 174.728 176.000 0.149 0.000 0.893 524 Q CA -1.079 54.771 55.803 0.078 0.000 0.772 524 Q CB 0.691 29.447 28.738 0.030 0.000 1.489 524 Q HN 0.262 nan 8.270 nan 0.000 0.420 525 E N 0.799 120.949 120.200 -0.083 0.000 2.231 525 E HA 0.678 5.026 4.350 -0.003 0.000 0.277 525 E C -0.960 175.622 176.600 -0.031 0.000 0.999 525 E CA -0.495 55.599 56.400 -0.509 0.000 0.827 525 E CB 1.112 30.289 29.700 -0.871 0.000 1.101 525 E HN 0.454 nan 8.360 nan 0.000 0.393 526 F N -0.846 118.979 119.950 -0.209 0.000 2.779 526 F HA 0.355 4.880 4.527 -0.003 0.000 0.316 526 F C -0.987 174.859 175.800 0.076 0.000 1.164 526 F CA -1.471 56.510 58.000 -0.031 0.000 0.924 526 F CB 0.723 39.729 39.000 0.011 0.000 1.348 526 F HN 0.144 nan 8.300 nan 0.000 0.467 527 N N 1.875 120.629 118.700 0.091 0.000 2.439 527 N HA 0.267 5.005 4.740 -0.003 0.000 0.243 527 N C 0.854 176.344 175.510 -0.034 0.000 1.088 527 N CA -0.034 53.013 53.050 -0.005 0.000 0.940 527 N CB 0.434 38.964 38.487 0.072 0.000 1.180 527 N HN 0.789 nan 8.380 nan 0.000 0.505 528 I N 2.538 122.909 120.570 -0.332 0.000 2.264 528 I HA -0.291 3.877 4.170 -0.003 0.000 0.248 528 I C 0.937 177.076 176.117 0.037 0.000 1.111 528 I CA 0.992 62.119 61.300 -0.288 0.000 1.382 528 I CB -0.143 37.408 38.000 -0.748 0.000 1.060 528 I HN 0.407 nan 8.210 nan 0.000 0.418 529 N N 0.233 118.991 118.700 0.096 0.000 2.575 529 N HA -0.062 4.676 4.740 -0.003 0.000 0.192 529 N C 0.400 175.984 175.510 0.123 0.000 1.200 529 N CA 0.236 53.377 53.050 0.151 0.000 0.897 529 N CB 0.032 38.605 38.487 0.143 0.000 0.990 529 N HN 0.069 nan 8.380 nan 0.000 0.449 530 S N 0.381 116.160 115.700 0.133 0.000 2.474 530 S HA 0.333 4.801 4.470 -0.003 0.000 0.320 530 S C -1.865 172.829 174.600 0.158 0.000 1.067 530 S CA -1.925 56.355 58.200 0.134 0.000 1.127 530 S CB 0.802 64.082 63.200 0.134 0.000 0.971 530 S HN -0.094 nan 8.310 nan 0.000 0.472 531 P HA -0.149 nan 4.420 nan 0.000 0.217 531 P C 1.287 178.695 177.300 0.181 0.000 1.148 531 P CA 0.873 64.070 63.100 0.163 0.000 0.834 531 P CB 0.228 32.012 31.700 0.140 0.000 0.783 532 K N 0.237 120.726 120.400 0.149 0.000 1.984 532 K HA -0.150 4.168 4.320 -0.003 0.000 0.209 532 K C 2.172 178.863 176.600 0.152 0.000 1.046 532 K CA 1.730 58.103 56.287 0.143 0.000 0.934 532 K CB -0.921 31.639 32.500 0.100 0.000 0.717 532 K HN 0.072 nan 8.250 nan 0.000 0.438 533 Q N -0.214 119.674 119.800 0.147 0.000 2.084 533 Q HA -0.132 4.206 4.340 -0.003 0.000 0.202 533 Q C 2.070 178.122 176.000 0.087 0.000 0.978 533 Q CA 1.442 57.328 55.803 0.140 0.000 0.844 533 Q CB -0.229 28.648 28.738 0.231 0.000 0.898 533 Q HN 0.260 nan 8.270 nan 0.000 0.426 534 L N 0.487 121.820 121.223 0.182 0.000 2.046 534 L HA -0.059 4.279 4.340 -0.003 0.000 0.208 534 L C 2.089 178.937 176.870 -0.037 0.000 1.077 534 L CA 2.231 57.144 54.840 0.122 0.000 0.747 534 L CB -0.974 41.216 42.059 0.219 0.000 0.896 534 L HN 0.164 nan 8.230 nan 0.000 0.432 535 G N -1.090 107.784 108.800 0.123 0.000 2.442 535 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.219 535 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.219 535 G C 1.508 176.442 174.900 0.056 0.000 1.141 535 G CA 1.085 46.334 45.100 0.249 0.000 0.763 535 G HN 0.351 nan 8.290 nan 0.000 0.554 536 V N 1.404 121.353 119.914 0.058 0.000 2.358 536 V HA -0.122 3.996 4.120 -0.003 0.000 0.246 536 V C 2.777 178.750 176.094 -0.202 0.000 1.047 536 V CA 1.007 63.298 62.300 -0.014 0.000 1.035 536 V CB -0.302 31.522 31.823 0.002 0.000 0.658 536 V HN 0.267 nan 8.190 nan 0.000 0.452 537 I N -0.250 120.112 120.570 -0.347 0.000 2.142 537 I HA -0.195 3.973 4.170 -0.003 0.000 0.240 537 I C 2.341 178.181 176.117 -0.462 0.000 1.078 537 I CA 1.841 62.848 61.300 -0.489 0.000 1.343 537 I CB -0.994 36.491 38.000 -0.858 0.000 1.046 537 I HN 0.272 nan 8.210 nan 0.000 0.405 538 L N -0.621 120.263 121.223 -0.566 0.000 2.023 538 L HA -0.162 4.176 4.340 -0.003 0.000 0.205 538 L C 2.334 178.711 176.870 -0.822 0.000 1.073 538 L CA 1.415 55.783 54.840 -0.786 0.000 0.745 538 L CB -0.648 40.712 42.059 -1.165 0.000 0.900 538 L HN 0.086 nan 8.230 nan 0.000 0.435 539 F N -0.791 118.925 119.950 -0.390 0.000 2.754 539 F HA 0.078 4.603 4.527 -0.003 0.000 0.297 539 F C 2.140 177.730 175.800 -0.351 0.000 1.122 539 F CA 0.211 57.925 58.000 -0.477 0.000 1.400 539 F CB -0.133 38.294 39.000 -0.955 0.000 1.117 539 F HN 0.045 nan 8.300 nan 0.000 0.587 540 E N -0.096 120.007 120.200 -0.162 0.000 2.280 540 E HA 0.008 4.356 4.350 -0.003 0.000 0.197 540 E C 1.869 178.409 176.600 -0.100 0.000 0.913 540 E CA 0.009 56.360 56.400 -0.081 0.000 0.995 540 E CB 0.135 29.820 29.700 -0.025 0.000 0.991 540 E HN 0.123 nan 8.360 nan 0.000 0.484 541 K N 1.114 121.425 120.400 -0.147 0.000 2.031 541 K HA 0.001 4.320 4.320 -0.003 0.000 0.205 541 K C 1.851 178.368 176.600 -0.139 0.000 1.049 541 K CA 0.873 57.077 56.287 -0.138 0.000 0.939 541 K CB 0.161 32.555 32.500 -0.177 0.000 0.717 541 K HN 0.040 nan 8.250 nan 0.000 0.438 542 L N 0.683 121.783 121.223 -0.204 0.000 2.567 542 L HA 0.068 4.406 4.340 -0.003 0.000 0.225 542 L C 0.179 176.971 176.870 -0.130 0.000 1.119 542 L CA 0.014 54.741 54.840 -0.189 0.000 0.871 542 L CB 0.223 42.072 42.059 -0.349 0.000 1.036 542 L HN 0.274 nan 8.230 nan 0.000 0.459 543 Q N 0.190 119.912 119.800 -0.131 0.000 2.480 543 Q HA -0.193 4.145 4.340 -0.003 0.000 0.265 543 Q C -0.007 175.931 176.000 -0.102 0.000 1.072 543 Q CA 0.840 56.590 55.803 -0.088 0.000 1.018 543 Q CB -2.134 26.573 28.738 -0.052 0.000 1.433 543 Q HN 0.485 nan 8.270 nan 0.000 0.513 544 L N 0.862 121.998 121.223 -0.145 0.000 2.467 544 L HA 0.150 4.488 4.340 -0.003 0.000 0.270 544 L C -1.500 175.355 176.870 -0.026 0.000 1.205 544 L CA -1.502 53.243 54.840 -0.158 0.000 0.828 544 L CB -0.280 41.657 42.059 -0.204 0.000 1.101 544 L HN -0.137 nan 8.230 nan 0.000 0.479 545 P HA 0.018 nan 4.420 nan 0.000 0.268 545 P C -0.736 176.575 177.300 0.017 0.000 1.205 545 P CA -0.197 62.841 63.100 -0.104 0.000 0.771 545 P CB 0.571 32.139 31.700 -0.221 0.000 0.858 546 V N 5.117 124.980 119.914 -0.085 0.000 2.284 546 V HA 0.082 4.200 4.120 -0.003 0.000 0.260 546 V C 1.474 177.496 176.094 -0.120 0.000 1.084 546 V CA 0.191 62.342 62.300 -0.250 0.000 0.894 546 V CB -0.202 31.471 31.823 -0.249 0.000 1.119 546 V HN 0.534 nan 8.190 nan 0.000 0.484 547 L N 2.696 123.878 121.223 -0.070 0.000 2.270 547 L HA 0.235 4.574 4.340 -0.003 0.000 0.210 547 L C 1.042 177.902 176.870 -0.018 0.000 1.104 547 L CA 0.962 55.795 54.840 -0.011 0.000 0.804 547 L CB -0.044 42.040 42.059 0.041 0.000 0.937 547 L HN 0.509 nan 8.230 nan 0.000 0.450 548 K N 0.186 120.557 120.400 -0.049 0.000 2.562 548 K HA 0.423 4.741 4.320 -0.003 0.000 0.267 548 K C -1.473 175.093 176.600 -0.056 0.000 0.938 548 K CA -0.671 55.599 56.287 -0.028 0.000 0.840 548 K CB 2.178 34.684 32.500 0.010 0.000 1.390 548 K HN -0.200 nan 8.250 nan 0.000 0.428 549 K N 0.991 121.369 120.400 -0.036 0.000 2.340 549 K HA 0.408 4.726 4.320 -0.003 0.000 0.244 549 K C -0.600 175.987 176.600 -0.021 0.000 0.973 549 K CA -0.950 55.310 56.287 -0.045 0.000 0.828 549 K CB 2.033 34.492 32.500 -0.068 0.000 1.226 549 K HN 0.780 nan 8.250 nan 0.000 0.437 550 T N -2.127 112.412 114.554 -0.025 0.000 2.936 550 T HA 0.265 4.613 4.350 -0.003 0.000 0.282 550 T C 0.872 175.555 174.700 -0.028 0.000 1.003 550 T CA -0.874 61.221 62.100 -0.008 0.000 1.005 550 T CB 1.143 70.018 68.868 0.011 0.000 1.097 550 T HN 0.463 nan 8.240 nan 0.000 0.532 551 K N -0.318 120.074 120.400 -0.013 0.000 2.281 551 K HA -0.077 4.241 4.320 -0.003 0.000 0.203 551 K C 1.856 178.435 176.600 -0.034 0.000 1.046 551 K CA 1.384 57.660 56.287 -0.019 0.000 0.938 551 K CB -0.240 32.258 32.500 -0.005 0.000 0.737 551 K HN 0.695 nan 8.250 nan 0.000 0.458 552 T N -0.934 113.597 114.554 -0.038 0.000 2.985 552 T HA 0.242 4.590 4.350 -0.003 0.000 0.254 552 T C 0.323 174.965 174.700 -0.097 0.000 1.021 552 T CA 0.428 62.498 62.100 -0.051 0.000 0.957 552 T CB 0.533 69.387 68.868 -0.023 0.000 1.047 552 T HN 0.414 nan 8.240 nan 0.000 0.511 553 G N -0.324 108.402 108.800 -0.123 0.000 2.474 553 G HA2 0.400 4.358 3.960 -0.003 0.000 0.234 553 G HA3 0.400 4.358 3.960 -0.003 0.000 0.234 553 G C -1.823 172.932 174.900 -0.242 0.000 1.204 553 G CA -0.833 44.115 45.100 -0.253 0.000 0.939 553 G HN 0.231 nan 8.290 nan 0.000 0.491 554 Y N 0.903 121.184 120.300 -0.031 0.000 2.304 554 Y HA 0.566 5.114 4.550 -0.003 0.000 0.328 554 Y C 1.123 177.012 175.900 -0.019 0.000 1.123 554 Y CA -0.031 57.991 58.100 -0.131 0.000 1.218 554 Y CB 1.723 40.085 38.460 -0.164 0.000 1.207 554 Y HN 0.374 nan 8.280 nan 0.000 0.495 555 S N 1.219 116.974 115.700 0.091 0.000 2.548 555 S HA 0.208 4.676 4.470 -0.003 0.000 0.277 555 S C 0.597 175.337 174.600 0.233 0.000 1.315 555 S CA -0.087 58.187 58.200 0.122 0.000 1.050 555 S CB 0.203 63.442 63.200 0.065 0.000 0.918 555 S HN 0.844 nan 8.310 nan 0.000 0.497 556 T N 0.392 115.080 114.554 0.222 0.000 3.393 556 T HA 0.294 4.642 4.350 -0.003 0.000 0.298 556 T C 0.298 175.097 174.700 0.164 0.000 1.004 556 T CA -0.118 62.125 62.100 0.240 0.000 0.956 556 T CB -0.646 68.362 68.868 0.234 0.000 1.182 556 T HN 0.648 nan 8.240 nan 0.000 0.497 557 S N 0.713 116.495 115.700 0.136 0.000 2.579 557 S HA 0.596 5.064 4.470 -0.003 0.000 0.275 557 S C 1.929 176.593 174.600 0.105 0.000 1.345 557 S CA -0.202 58.062 58.200 0.107 0.000 1.031 557 S CB 0.995 64.247 63.200 0.087 0.000 0.892 557 S HN 0.583 nan 8.310 nan 0.000 0.529 558 A N 1.592 124.468 122.820 0.093 0.000 1.927 558 A HA -0.216 4.102 4.320 -0.003 0.000 0.220 558 A C 1.826 179.458 177.584 0.081 0.000 1.185 558 A CA 2.327 54.417 52.037 0.087 0.000 0.639 558 A CB -1.510 17.536 19.000 0.077 0.000 0.820 558 A HN 1.042 nan 8.150 nan 0.000 0.451 559 D N -0.621 119.824 120.400 0.074 0.000 2.133 559 D HA -0.134 4.504 4.640 -0.003 0.000 0.195 559 D C 1.704 178.050 176.300 0.077 0.000 0.997 559 D CA 1.797 55.836 54.000 0.066 0.000 0.840 559 D CB -0.130 40.702 40.800 0.055 0.000 0.947 559 D HN 0.190 nan 8.370 nan 0.000 0.452 560 V N 0.348 120.318 119.914 0.094 0.000 2.323 560 V HA -0.145 3.973 4.120 -0.003 0.000 0.244 560 V C 2.677 178.852 176.094 0.135 0.000 1.041 560 V CA 1.097 63.466 62.300 0.115 0.000 1.025 560 V CB -0.511 31.394 31.823 0.136 0.000 0.656 560 V HN 0.316 nan 8.190 nan 0.000 0.451 561 L N -0.116 121.187 121.223 0.132 0.000 2.042 561 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 561 L C 2.602 179.536 176.870 0.107 0.000 1.076 561 L CA 1.794 56.707 54.840 0.122 0.000 0.749 561 L CB -0.766 41.357 42.059 0.106 0.000 0.893 561 L HN 0.429 nan 8.230 nan 0.000 0.432 562 E N 0.314 120.569 120.200 0.091 0.000 2.118 562 E HA -0.243 4.105 4.350 -0.003 0.000 0.195 562 E C 2.094 178.742 176.600 0.079 0.000 0.992 562 E CA 1.184 57.628 56.400 0.073 0.000 0.804 562 E CB -0.039 29.696 29.700 0.058 0.000 0.741 562 E HN 0.496 nan 8.360 nan 0.000 0.458 563 K N 0.262 120.722 120.400 0.100 0.000 2.296 563 K HA -0.004 4.314 4.320 -0.003 0.000 0.200 563 K C 1.913 178.625 176.600 0.186 0.000 1.048 563 K CA 0.542 56.899 56.287 0.117 0.000 0.966 563 K CB 0.161 32.732 32.500 0.120 0.000 0.754 563 K HN 0.129 nan 8.250 nan 0.000 0.466 564 L N -0.001 121.347 121.223 0.208 0.000 2.509 564 L HA 0.105 4.443 4.340 -0.003 0.000 0.222 564 L C 2.348 179.380 176.870 0.269 0.000 1.123 564 L CA 0.026 55.057 54.840 0.318 0.000 0.856 564 L CB -0.369 41.818 42.059 0.214 0.000 0.985 564 L HN 0.087 nan 8.230 nan 0.000 0.456 565 A N 1.508 124.414 122.820 0.143 0.000 1.927 565 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 565 A C -0.016 177.597 177.584 0.050 0.000 1.185 565 A CA 1.902 53.994 52.037 0.091 0.000 0.639 565 A CB -1.756 17.276 19.000 0.053 0.000 0.820 565 A HN 0.290 nan 8.150 nan 0.000 0.451 566 P HA -0.135 nan 4.420 nan 0.000 0.219 566 P C 0.712 177.901 177.300 -0.185 0.000 1.146 566 P CA 1.080 64.078 63.100 -0.170 0.000 0.808 566 P CB -0.174 31.337 31.700 -0.315 0.000 0.779 567 Y N -3.062 117.262 120.300 0.039 0.000 2.337 567 Y HA 0.024 4.572 4.550 -0.003 0.000 0.293 567 Y C 1.492 177.440 175.900 0.080 0.000 1.123 567 Y CA 0.850 58.980 58.100 0.050 0.000 1.201 567 Y CB 0.031 38.528 38.460 0.062 0.000 1.011 567 Y HN 0.026 nan 8.280 nan 0.000 0.545 568 H N -0.658 118.489 119.070 0.127 0.000 3.086 568 H HA 0.099 4.653 4.556 -0.003 0.000 0.353 568 H C 0.079 175.428 175.328 0.035 0.000 1.134 568 H CA -0.576 55.509 56.048 0.061 0.000 1.248 568 H CB 1.761 31.545 29.762 0.038 0.000 1.878 568 H HN 0.208 nan 8.280 nan 0.000 0.527 569 E N 3.930 124.155 120.200 0.042 0.000 2.333 569 E HA -0.101 4.247 4.350 -0.003 0.000 0.198 569 E C 1.623 178.336 176.600 0.189 0.000 1.007 569 E CA 0.761 57.213 56.400 0.086 0.000 0.845 569 E CB 0.237 29.933 29.700 -0.007 0.000 0.766 569 E HN 0.633 nan 8.360 nan 0.000 0.507 570 I N -0.126 120.674 120.570 0.383 0.000 2.394 570 I HA -0.234 3.934 4.170 -0.003 0.000 0.251 570 I C 1.851 178.025 176.117 0.095 0.000 1.136 570 I CA 0.589 61.994 61.300 0.175 0.000 1.425 570 I CB 0.126 38.140 38.000 0.024 0.000 1.079 570 I HN 0.048 nan 8.210 nan 0.000 0.425 571 V N 2.284 122.259 119.914 0.101 0.000 2.255 571 V HA -0.333 3.785 4.120 -0.003 0.000 0.247 571 V C 2.465 178.608 176.094 0.083 0.000 1.051 571 V CA 2.478 64.822 62.300 0.074 0.000 1.018 571 V CB -1.149 30.726 31.823 0.087 0.000 0.641 571 V HN 0.638 nan 8.190 nan 0.000 0.445 572 E N 0.367 120.617 120.200 0.083 0.000 2.110 572 E HA -0.257 4.091 4.350 -0.003 0.000 0.193 572 E C 1.894 178.559 176.600 0.107 0.000 0.988 572 E CA 1.669 58.114 56.400 0.076 0.000 0.804 572 E CB -0.505 29.223 29.700 0.048 0.000 0.745 572 E HN 0.618 nan 8.360 nan 0.000 0.458 573 N N 0.769 119.533 118.700 0.106 0.000 2.188 573 N HA -0.091 4.647 4.740 -0.003 0.000 0.184 573 N C 1.858 177.446 175.510 0.130 0.000 1.018 573 N CA 1.059 54.184 53.050 0.124 0.000 0.858 573 N CB -0.021 38.507 38.487 0.069 0.000 0.989 573 N HN 0.259 nan 8.380 nan 0.000 0.426 574 I N 1.535 122.165 120.570 0.099 0.000 2.252 574 I HA -0.164 4.004 4.170 -0.003 0.000 0.245 574 I C 2.349 178.570 176.117 0.172 0.000 1.102 574 I CA 0.726 62.092 61.300 0.110 0.000 1.385 574 I CB -1.095 36.953 38.000 0.080 0.000 1.064 574 I HN 0.092 nan 8.210 nan 0.000 0.414 575 L N -0.360 120.952 121.223 0.148 0.000 2.046 575 L HA -0.256 4.082 4.340 -0.003 0.000 0.208 575 L C 2.729 179.711 176.870 0.187 0.000 1.077 575 L CA 1.479 56.406 54.840 0.144 0.000 0.747 575 L CB -0.818 41.307 42.059 0.109 0.000 0.896 575 L HN 0.346 nan 8.230 nan 0.000 0.432 576 H N -1.339 117.775 119.070 0.074 0.000 2.353 576 H HA -0.275 4.279 4.556 -0.003 0.000 0.300 576 H C 2.320 177.688 175.328 0.066 0.000 1.090 576 H CA 1.828 57.909 56.048 0.056 0.000 1.327 576 H CB 0.090 29.881 29.762 0.049 0.000 1.383 576 H HN 0.307 nan 8.280 nan 0.000 0.508 577 Y N 1.536 121.820 120.300 -0.027 0.000 2.181 577 Y HA -0.201 4.347 4.550 -0.003 0.000 0.288 577 Y C 2.582 178.451 175.900 -0.053 0.000 1.146 577 Y CA 1.360 59.390 58.100 -0.117 0.000 1.164 577 Y CB -0.132 38.262 38.460 -0.110 0.000 0.982 577 Y HN 0.055 nan 8.280 nan 0.000 0.515 578 R N 0.309 120.855 120.500 0.076 0.000 2.081 578 R HA -0.225 4.113 4.340 -0.003 0.000 0.235 578 R C 2.319 178.596 176.300 -0.038 0.000 1.131 578 R CA 1.831 57.942 56.100 0.018 0.000 0.960 578 R CB -0.764 29.600 30.300 0.105 0.000 0.856 578 R HN 0.568 nan 8.270 nan 0.000 0.436 579 Q N 0.735 120.542 119.800 0.013 0.000 2.020 579 Q HA -0.125 4.213 4.340 -0.003 0.000 0.202 579 Q C 2.267 178.250 176.000 -0.028 0.000 0.982 579 Q CA 1.374 57.194 55.803 0.029 0.000 0.838 579 Q CB -0.075 28.722 28.738 0.099 0.000 0.899 579 Q HN 0.283 nan 8.270 nan 0.000 0.423 580 L N -0.164 120.999 121.223 -0.101 0.000 2.017 580 L HA -0.107 4.231 4.340 -0.003 0.000 0.208 580 L C 2.529 179.284 176.870 -0.192 0.000 1.073 580 L CA 1.125 55.873 54.840 -0.153 0.000 0.745 580 L CB -0.870 41.033 42.059 -0.259 0.000 0.894 580 L HN 0.437 nan 8.230 nan 0.000 0.432 581 G N 0.057 108.653 108.800 -0.339 0.000 2.422 581 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.218 581 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.218 581 G C 1.660 176.472 174.900 -0.146 0.000 1.146 581 G CA 0.929 45.827 45.100 -0.338 0.000 0.769 581 G HN 0.198 nan 8.290 nan 0.000 0.547 582 K N 0.452 120.807 120.400 -0.075 0.000 2.057 582 K HA 0.091 4.409 4.320 -0.003 0.000 0.207 582 K C 2.442 179.109 176.600 0.112 0.000 1.049 582 K CA 0.902 57.203 56.287 0.022 0.000 0.931 582 K CB -0.532 32.014 32.500 0.077 0.000 0.714 582 K HN 0.349 nan 8.250 nan 0.000 0.440 583 L N 0.233 121.528 121.223 0.120 0.000 2.027 583 L HA -0.176 4.162 4.340 -0.003 0.000 0.206 583 L C 2.689 179.635 176.870 0.126 0.000 1.074 583 L CA 1.484 56.442 54.840 0.196 0.000 0.745 583 L CB -0.587 41.517 42.059 0.074 0.000 0.898 583 L HN 0.307 nan 8.230 nan 0.000 0.433 584 Q N 0.217 120.028 119.800 0.019 0.000 1.993 584 Q HA -0.164 4.174 4.340 -0.003 0.000 0.202 584 Q C 2.308 178.299 176.000 -0.015 0.000 0.984 584 Q CA 2.516 58.312 55.803 -0.011 0.000 0.837 584 Q CB -0.196 28.505 28.738 -0.061 0.000 0.902 584 Q HN 0.324 nan 8.270 nan 0.000 0.423 585 S N -0.683 114.992 115.700 -0.041 0.000 2.345 585 S HA -0.097 4.371 4.470 -0.003 0.000 0.220 585 S C 1.992 176.538 174.600 -0.089 0.000 1.031 585 S CA 1.563 59.730 58.200 -0.056 0.000 0.996 585 S CB -0.563 62.601 63.200 -0.060 0.000 0.882 585 S HN 0.517 nan 8.310 nan 0.000 0.445 586 T N 0.577 115.041 114.554 -0.151 0.000 2.851 586 T HA 0.074 4.422 4.350 -0.003 0.000 0.262 586 T C 1.393 175.818 174.700 -0.458 0.000 1.043 586 T CA 1.035 62.920 62.100 -0.358 0.000 1.140 586 T CB -0.247 68.273 68.868 -0.580 0.000 0.872 586 T HN 0.445 nan 8.240 nan 0.000 0.446 587 Y N 0.151 120.462 120.300 0.019 0.000 2.314 587 Y HA 0.227 4.775 4.550 -0.003 0.000 0.294 587 Y C 2.317 178.235 175.900 0.029 0.000 1.139 587 Y CA -0.074 58.051 58.100 0.042 0.000 1.162 587 Y CB -0.055 38.434 38.460 0.049 0.000 1.121 587 Y HN 0.027 nan 8.280 nan 0.000 0.529 588 I N 0.818 121.474 120.570 0.143 0.000 2.094 588 I HA -0.208 3.960 4.170 -0.003 0.000 0.234 588 I C 2.028 178.160 176.117 0.024 0.000 1.063 588 I CA 1.655 62.994 61.300 0.065 0.000 1.328 588 I CB -1.299 36.722 38.000 0.035 0.000 1.058 588 I HN 0.320 nan 8.210 nan 0.000 0.400 589 E N 0.842 121.044 120.200 0.004 0.000 2.077 589 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 589 E C 2.271 178.860 176.600 -0.018 0.000 0.989 589 E CA 1.252 57.644 56.400 -0.013 0.000 0.800 589 E CB -0.439 29.248 29.700 -0.022 0.000 0.746 589 E HN 0.593 nan 8.360 nan 0.000 0.452 590 G N 1.379 110.160 108.800 -0.032 0.000 2.446 590 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.217 590 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.217 590 G C 1.591 176.486 174.900 -0.010 0.000 1.168 590 G CA 0.569 45.643 45.100 -0.043 0.000 0.771 590 G HN 0.075 nan 8.290 nan 0.000 0.551 591 L N -0.186 121.051 121.223 0.024 0.000 2.027 591 L HA 0.051 4.389 4.340 -0.003 0.000 0.206 591 L C 2.899 179.768 176.870 -0.001 0.000 1.074 591 L CA 0.496 55.360 54.840 0.041 0.000 0.745 591 L CB -0.363 41.743 42.059 0.078 0.000 0.898 591 L HN 0.175 nan 8.230 nan 0.000 0.433 592 L N -0.329 120.887 121.223 -0.011 0.000 2.187 592 L HA -0.241 4.097 4.340 -0.003 0.000 0.213 592 L C 2.496 179.354 176.870 -0.020 0.000 1.100 592 L CA 1.273 56.099 54.840 -0.024 0.000 0.765 592 L CB -0.453 41.593 42.059 -0.022 0.000 0.904 592 L HN 0.244 nan 8.230 nan 0.000 0.437 593 K N -0.343 120.047 120.400 -0.016 0.000 2.217 593 K HA -0.079 4.239 4.320 -0.003 0.000 0.202 593 K C 1.677 178.268 176.600 -0.016 0.000 1.051 593 K CA 1.392 57.669 56.287 -0.017 0.000 0.952 593 K CB 0.102 32.591 32.500 -0.018 0.000 0.736 593 K HN 0.363 nan 8.250 nan 0.000 0.453 594 V N -2.434 117.473 119.914 -0.011 0.000 3.578 594 V HA 0.154 4.272 4.120 -0.003 0.000 0.290 594 V C 0.625 176.716 176.094 -0.004 0.000 1.376 594 V CA -0.510 61.785 62.300 -0.007 0.000 1.083 594 V CB 0.154 31.977 31.823 -0.001 0.000 0.911 594 V HN -0.215 nan 8.190 nan 0.000 0.433 595 V N 3.074 122.979 119.914 -0.015 0.000 2.637 595 V HA 0.270 4.388 4.120 -0.003 0.000 0.296 595 V C 0.781 176.873 176.094 -0.003 0.000 1.046 595 V CA -0.290 61.997 62.300 -0.022 0.000 1.066 595 V CB 0.594 32.388 31.823 -0.047 0.000 0.968 595 V HN 0.493 nan 8.190 nan 0.000 0.483 596 R N 5.498 126.012 120.500 0.023 0.000 2.316 596 R HA 0.183 4.522 4.340 -0.003 0.000 0.314 596 R C -1.798 174.514 176.300 0.020 0.000 1.069 596 R CA -1.649 54.475 56.100 0.041 0.000 0.959 596 R CB 0.626 30.997 30.300 0.120 0.000 0.987 596 R HN 0.479 nan 8.270 nan 0.000 0.446 597 P HA -0.205 nan 4.420 nan 0.000 0.216 597 P C 0.763 178.066 177.300 0.005 0.000 1.150 597 P CA 1.356 64.456 63.100 -0.000 0.000 0.843 597 P CB 0.225 31.923 31.700 -0.003 0.000 0.787 598 D N -1.537 118.875 120.400 0.020 0.000 2.162 598 D HA -0.087 4.551 4.640 -0.003 0.000 0.203 598 D C 1.463 177.776 176.300 0.021 0.000 0.967 598 D CA 1.943 55.957 54.000 0.024 0.000 0.840 598 D CB -1.261 39.562 40.800 0.039 0.000 0.972 598 D HN 0.244 nan 8.370 nan 0.000 0.482 599 T N -3.399 111.176 114.554 0.034 0.000 2.971 599 T HA 0.204 4.552 4.350 -0.003 0.000 0.252 599 T C 0.790 175.481 174.700 -0.016 0.000 1.022 599 T CA -0.198 61.911 62.100 0.014 0.000 0.980 599 T CB 0.109 69.005 68.868 0.047 0.000 1.044 599 T HN 0.103 nan 8.240 nan 0.000 0.501 600 K N 0.857 121.249 120.400 -0.013 0.000 3.129 600 K HA -0.141 4.177 4.320 -0.003 0.000 0.273 600 K C -0.573 175.983 176.600 -0.072 0.000 1.123 600 K CA 0.597 56.858 56.287 -0.043 0.000 0.800 600 K CB -1.358 31.111 32.500 -0.052 0.000 1.238 600 K HN 0.512 nan 8.250 nan 0.000 0.492 601 K N 0.593 120.953 120.400 -0.068 0.000 2.208 601 K HA 0.535 4.853 4.320 -0.003 0.000 0.247 601 K C -0.025 176.462 176.600 -0.189 0.000 0.953 601 K CA -0.868 55.319 56.287 -0.168 0.000 0.837 601 K CB 2.211 34.549 32.500 -0.271 0.000 1.131 601 K HN 0.044 nan 8.250 nan 0.000 0.431 602 V N -0.861 118.905 119.914 -0.246 0.000 2.513 602 V HA 0.432 4.550 4.120 -0.003 0.000 0.299 602 V C -0.605 175.278 176.094 -0.351 0.000 1.035 602 V CA -0.690 61.513 62.300 -0.162 0.000 0.889 602 V CB 1.449 33.262 31.823 -0.017 0.000 0.988 602 V HN 0.715 nan 8.190 nan 0.000 0.440 603 H N 2.449 121.440 119.070 -0.132 0.000 2.786 603 H HA 0.390 4.944 4.556 -0.003 0.000 0.284 603 H C 0.238 175.453 175.328 -0.189 0.000 1.104 603 H CA -0.183 55.701 56.048 -0.274 0.000 1.339 603 H CB 1.727 31.055 29.762 -0.722 0.000 1.427 603 H HN 0.879 nan 8.280 nan 0.000 0.497 604 T N 2.639 117.167 114.554 -0.043 0.000 2.766 604 T HA 0.372 4.720 4.350 -0.003 0.000 0.295 604 T C 0.530 175.211 174.700 -0.031 0.000 1.024 604 T CA -0.325 61.705 62.100 -0.116 0.000 1.018 604 T CB 0.341 68.995 68.868 -0.358 0.000 1.002 604 T HN 0.426 nan 8.240 nan 0.000 0.532 605 I N 2.609 123.092 120.570 -0.146 0.000 2.439 605 I HA 0.316 4.484 4.170 -0.003 0.000 0.285 605 I C -0.943 175.097 176.117 -0.128 0.000 1.021 605 I CA -0.698 60.557 61.300 -0.074 0.000 1.091 605 I CB 1.405 39.295 38.000 -0.183 0.000 1.242 605 I HN 0.573 nan 8.210 nan 0.000 0.439 606 F N 5.017 125.040 119.950 0.122 0.000 2.413 606 F HA 0.209 4.734 4.527 -0.004 0.000 0.359 606 F C 0.970 176.806 175.800 0.060 0.000 1.122 606 F CA -0.334 57.716 58.000 0.084 0.000 1.160 606 F CB 0.413 39.460 39.000 0.079 0.000 1.146 606 F HN 0.445 nan 8.300 nan 0.000 0.514 607 N N 3.993 122.808 118.700 0.192 0.000 2.405 607 N HA -0.022 4.716 4.740 -0.003 0.000 0.260 607 N C 0.600 176.129 175.510 0.032 0.000 1.152 607 N CA 0.297 53.399 53.050 0.087 0.000 0.948 607 N CB 0.879 39.396 38.487 0.051 0.000 1.111 607 N HN 0.752 nan 8.380 nan 0.000 0.485 608 Q N 2.736 122.509 119.800 -0.045 0.000 2.425 608 Q HA 0.172 4.511 4.340 -0.003 0.000 0.204 608 Q C -0.214 175.479 176.000 -0.511 0.000 0.933 608 Q CA 0.223 55.938 55.803 -0.147 0.000 0.939 608 Q CB 0.344 29.025 28.738 -0.096 0.000 1.044 608 Q HN 0.637 nan 8.270 nan 0.000 0.513 609 A N 0.503 122.949 122.820 -0.623 0.000 2.959 609 A HA 0.315 4.633 4.320 -0.003 0.000 0.280 609 A C 0.045 177.226 177.584 -0.672 0.000 0.953 609 A CA -0.369 50.903 52.037 -1.276 0.000 1.047 609 A CB 0.148 18.745 19.000 -0.671 0.000 1.147 609 A HN 0.445 nan 8.150 nan 0.000 0.489 610 L N -0.507 120.499 121.223 -0.362 0.000 2.666 610 L HA 0.247 4.585 4.340 -0.003 0.000 0.184 610 L C 1.327 178.312 176.870 0.192 0.000 1.092 610 L CA 1.027 55.874 54.840 0.011 0.000 0.857 610 L CB 0.350 42.421 42.059 0.021 0.000 1.281 610 L HN 0.435 nan 8.230 nan 0.000 0.489 611 T N -1.423 113.249 114.554 0.198 0.000 2.932 611 T HA -0.007 4.341 4.350 -0.003 0.000 0.312 611 T C 0.767 175.617 174.700 0.249 0.000 1.071 611 T CA -0.345 61.878 62.100 0.204 0.000 1.128 611 T CB 0.863 69.828 68.868 0.161 0.000 0.984 611 T HN 0.268 nan 8.240 nan 0.000 0.549 612 Q N 1.613 121.496 119.800 0.138 0.000 2.472 612 Q HA 0.022 4.360 4.340 -0.003 0.000 0.208 612 Q C 2.117 178.136 176.000 0.033 0.000 0.958 612 Q CA 1.355 57.204 55.803 0.076 0.000 0.932 612 Q CB -0.223 28.539 28.738 0.040 0.000 1.007 612 Q HN 1.039 nan 8.270 nan 0.000 0.508 613 T N -5.201 109.388 114.554 0.059 0.000 3.023 613 T HA 0.409 4.757 4.350 -0.003 0.000 0.253 613 T C 1.267 175.997 174.700 0.050 0.000 1.038 613 T CA 0.563 62.684 62.100 0.035 0.000 0.962 613 T CB 0.811 69.698 68.868 0.033 0.000 1.018 613 T HN 0.285 nan 8.240 nan 0.000 0.521 614 G N 1.519 110.390 108.800 0.119 0.000 2.179 614 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.220 614 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.220 614 G C 0.213 175.220 174.900 0.179 0.000 0.990 614 G CA -0.375 44.823 45.100 0.163 0.000 0.646 614 G HN 0.622 nan 8.290 nan 0.000 0.517 615 R N -0.307 120.285 120.500 0.154 0.000 2.649 615 R HA 0.656 4.994 4.340 -0.003 0.000 0.270 615 R C 0.782 177.194 176.300 0.186 0.000 1.105 615 R CA -0.238 55.958 56.100 0.160 0.000 1.193 615 R CB 0.390 30.760 30.300 0.117 0.000 1.120 615 R HN 0.265 nan 8.270 nan 0.000 0.561 616 L N 0.059 121.409 121.223 0.213 0.000 2.400 616 L HA 0.406 4.744 4.340 -0.003 0.000 0.264 616 L C 0.376 177.412 176.870 0.277 0.000 1.061 616 L CA -0.494 54.465 54.840 0.199 0.000 0.799 616 L CB 1.526 43.683 42.059 0.164 0.000 1.240 616 L HN 0.721 nan 8.230 nan 0.000 0.461 617 S N -0.722 115.132 115.700 0.256 0.000 2.632 617 S HA 0.693 5.161 4.470 -0.003 0.000 0.289 617 S C -0.816 173.922 174.600 0.231 0.000 1.115 617 S CA -0.723 57.619 58.200 0.238 0.000 0.889 617 S CB 1.988 65.281 63.200 0.155 0.000 1.116 617 S HN 0.528 nan 8.310 nan 0.000 0.486 618 S N 0.735 116.517 115.700 0.136 0.000 2.557 618 S HA 0.814 5.282 4.470 -0.003 0.000 0.291 618 S C -0.789 173.791 174.600 -0.034 0.000 1.116 618 S CA -0.244 57.938 58.200 -0.029 0.000 0.992 618 S CB 1.105 64.265 63.200 -0.067 0.000 1.028 618 S HN 1.352 nan 8.310 nan 0.000 0.484 619 T N 0.521 115.023 114.554 -0.087 0.000 2.896 619 T HA 0.595 4.943 4.350 -0.003 0.000 0.297 619 T C -0.339 174.326 174.700 -0.059 0.000 1.108 619 T CA -0.675 61.397 62.100 -0.047 0.000 1.004 619 T CB 1.301 70.152 68.868 -0.028 0.000 1.159 619 T HN 0.799 nan 8.240 nan 0.000 0.499 620 E N 1.724 121.905 120.200 -0.032 0.000 2.202 620 E HA -0.146 4.202 4.350 -0.003 0.000 0.169 620 E C -2.286 174.305 176.600 -0.015 0.000 1.536 620 E CA -0.025 56.361 56.400 -0.024 0.000 0.664 620 E CB -0.447 29.234 29.700 -0.032 0.000 1.064 620 E HN 0.563 nan 8.360 nan 0.000 0.327 621 P HA 0.143 nan 4.420 nan 0.000 0.285 621 P C -0.778 176.525 177.300 0.006 0.000 1.280 621 P CA -0.697 62.414 63.100 0.019 0.000 0.862 621 P CB 0.879 32.624 31.700 0.074 0.000 1.153 622 N N 1.443 120.161 118.700 0.031 0.000 2.411 622 N HA 0.093 4.831 4.740 -0.003 0.000 0.259 622 N C 0.323 175.891 175.510 0.097 0.000 1.103 622 N CA 0.028 53.103 53.050 0.042 0.000 0.954 622 N CB -0.414 38.113 38.487 0.066 0.000 1.085 622 N HN 0.331 nan 8.380 nan 0.000 0.485 623 L N 2.714 123.977 121.223 0.066 0.000 2.700 623 L HA 0.193 4.531 4.340 -0.003 0.000 0.234 623 L C 1.145 178.121 176.870 0.176 0.000 1.156 623 L CA 0.116 55.031 54.840 0.126 0.000 0.946 623 L CB 0.129 42.228 42.059 0.065 0.000 1.216 623 L HN 0.524 nan 8.230 nan 0.000 0.493 624 Q N 0.743 120.628 119.800 0.142 0.000 2.247 624 Q HA 0.086 4.424 4.340 -0.003 0.000 0.204 624 Q C 0.383 176.467 176.000 0.141 0.000 0.872 624 Q CA 0.045 55.921 55.803 0.121 0.000 0.951 624 Q CB 0.389 29.160 28.738 0.056 0.000 1.099 624 Q HN 0.443 nan 8.270 nan 0.000 0.501 625 N N -0.291 118.503 118.700 0.157 0.000 2.466 625 N HA 0.070 4.808 4.740 -0.003 0.000 0.272 625 N C -0.608 174.986 175.510 0.140 0.000 1.455 625 N CA -0.217 52.928 53.050 0.158 0.000 0.875 625 N CB 0.376 38.983 38.487 0.199 0.000 1.372 625 N HN -0.068 nan 8.380 nan 0.000 0.492 626 I N 1.659 122.229 120.570 0.001 0.000 2.556 626 I HA 0.283 4.451 4.170 -0.003 0.000 0.284 626 I C -1.813 174.078 176.117 -0.377 0.000 1.114 626 I CA -1.975 59.191 61.300 -0.223 0.000 1.418 626 I CB 0.034 37.803 38.000 -0.385 0.000 1.394 626 I HN -0.062 nan 8.210 nan 0.000 0.552 627 P HA 0.113 nan 4.420 nan 0.000 0.266 627 P C 0.604 177.725 177.300 -0.298 0.000 1.186 627 P CA 0.401 63.270 63.100 -0.385 0.000 0.767 627 P CB 1.118 32.548 31.700 -0.449 0.000 0.820 628 I N 0.368 120.817 120.570 -0.200 0.000 5.347 628 I HA 0.018 4.186 4.170 -0.003 0.000 0.346 628 I C 1.597 177.650 176.117 -0.107 0.000 1.177 628 I CA -0.070 61.124 61.300 -0.177 0.000 1.553 628 I CB 0.294 38.167 38.000 -0.211 0.000 1.757 628 I HN 0.051 nan 8.210 nan 0.000 0.603 629 R N 1.590 122.045 120.500 -0.075 0.000 2.083 629 R HA 0.074 4.412 4.340 -0.003 0.000 0.237 629 R C 0.551 176.831 176.300 -0.034 0.000 1.137 629 R CA 1.145 57.221 56.100 -0.039 0.000 0.951 629 R CB -0.727 29.566 30.300 -0.012 0.000 0.851 629 R HN 0.300 nan 8.270 nan 0.000 0.434 630 L N 1.160 122.362 121.223 -0.036 0.000 2.295 630 L HA 0.167 4.505 4.340 -0.003 0.000 0.285 630 L C 1.573 178.430 176.870 -0.021 0.000 1.035 630 L CA -0.565 54.262 54.840 -0.023 0.000 0.806 630 L CB 1.672 43.723 42.059 -0.014 0.000 1.214 630 L HN -0.047 nan 8.230 nan 0.000 0.426 631 E N 2.108 122.305 120.200 -0.005 0.000 2.097 631 E HA -0.256 4.092 4.350 -0.003 0.000 0.196 631 E C 1.509 178.118 176.600 0.014 0.000 1.000 631 E CA 1.977 58.390 56.400 0.022 0.000 0.804 631 E CB 0.257 29.971 29.700 0.023 0.000 0.740 631 E HN 0.668 nan 8.360 nan 0.000 0.454 632 E N -0.763 119.436 120.200 -0.002 0.000 2.049 632 E HA -0.127 4.221 4.350 -0.003 0.000 0.198 632 E C 2.089 178.669 176.600 -0.032 0.000 1.007 632 E CA 1.541 57.934 56.400 -0.010 0.000 0.809 632 E CB -0.790 28.915 29.700 0.009 0.000 0.749 632 E HN 0.429 nan 8.360 nan 0.000 0.450 633 G N 0.252 109.024 108.800 -0.047 0.000 2.421 633 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.217 633 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.217 633 G C 1.522 176.350 174.900 -0.120 0.000 1.143 633 G CA 0.573 45.612 45.100 -0.103 0.000 0.784 633 G HN 0.099 nan 8.290 nan 0.000 0.541 634 R N 0.703 121.164 120.500 -0.065 0.000 2.127 634 R HA -0.048 4.290 4.340 -0.003 0.000 0.238 634 R C 2.256 178.597 176.300 0.067 0.000 1.134 634 R CA 1.360 57.451 56.100 -0.015 0.000 0.975 634 R CB -0.191 30.143 30.300 0.057 0.000 0.865 634 R HN 0.256 nan 8.270 nan 0.000 0.447 635 K N 0.200 120.585 120.400 -0.025 0.000 2.360 635 K HA -0.121 4.197 4.320 -0.003 0.000 0.201 635 K C 1.870 178.393 176.600 -0.128 0.000 1.046 635 K CA 1.108 57.268 56.287 -0.213 0.000 0.940 635 K CB -0.097 32.275 32.500 -0.212 0.000 0.748 635 K HN 0.309 nan 8.250 nan 0.000 0.465 636 I N 0.942 121.478 120.570 -0.056 0.000 2.335 636 I HA -0.283 3.886 4.170 -0.003 0.000 0.251 636 I C 2.034 178.239 176.117 0.147 0.000 1.129 636 I CA 1.226 62.536 61.300 0.016 0.000 1.402 636 I CB -0.214 37.778 38.000 -0.014 0.000 1.069 636 I HN 0.140 nan 8.210 nan 0.000 0.424 637 R N 0.507 121.070 120.500 0.106 0.000 2.285 637 R HA -0.143 4.195 4.340 -0.003 0.000 0.213 637 R C 1.982 178.496 176.300 0.357 0.000 1.068 637 R CA 0.696 56.933 56.100 0.228 0.000 1.004 637 R CB -0.206 30.020 30.300 -0.123 0.000 0.873 637 R HN 0.551 nan 8.270 nan 0.000 0.467 638 Q N -0.204 119.689 119.800 0.155 0.000 2.369 638 Q HA -0.012 4.326 4.340 -0.003 0.000 0.206 638 Q C 1.750 177.819 176.000 0.115 0.000 0.963 638 Q CA 1.068 56.926 55.803 0.091 0.000 0.894 638 Q CB 0.178 28.827 28.738 -0.148 0.000 0.965 638 Q HN 0.321 nan 8.270 nan 0.000 0.475 639 A N 0.058 122.944 122.820 0.111 0.000 2.208 639 A HA 0.057 4.375 4.320 -0.003 0.000 0.209 639 A C 0.121 177.635 177.584 -0.116 0.000 1.161 639 A CA 0.105 52.121 52.037 -0.035 0.000 0.782 639 A CB 0.063 18.979 19.000 -0.139 0.000 0.816 639 A HN 0.161 nan 8.150 nan 0.000 0.477 640 F N 0.534 120.593 119.950 0.181 0.000 2.371 640 F HA 0.461 4.986 4.527 -0.003 0.000 0.363 640 F C 0.331 176.239 175.800 0.181 0.000 1.122 640 F CA -0.534 57.594 58.000 0.214 0.000 1.129 640 F CB 1.520 40.772 39.000 0.420 0.000 1.173 640 F HN 0.061 nan 8.300 nan 0.000 0.489 641 V N 1.732 121.769 119.914 0.206 0.000 3.126 641 V HA 0.756 4.875 4.120 -0.003 0.000 0.314 641 V C -2.876 173.291 176.094 0.121 0.000 1.138 641 V CA -3.265 59.130 62.300 0.158 0.000 1.034 641 V CB 1.896 33.773 31.823 0.090 0.000 1.075 641 V HN 0.324 nan 8.190 nan 0.000 0.442 642 P HA 0.219 nan 4.420 nan 0.000 0.269 642 P C 0.710 178.016 177.300 0.009 0.000 1.209 642 P CA 0.285 63.456 63.100 0.118 0.000 0.776 642 P CB 0.839 32.662 31.700 0.204 0.000 0.876 643 S N 0.116 115.774 115.700 -0.071 0.000 2.522 643 S HA 0.037 4.505 4.470 -0.003 0.000 0.227 643 S C 0.382 174.794 174.600 -0.313 0.000 0.986 643 S CA 0.430 58.524 58.200 -0.176 0.000 0.929 643 S CB -0.383 62.709 63.200 -0.180 0.000 0.769 643 S HN 0.467 nan 8.310 nan 0.000 0.529 644 E N 0.735 120.661 120.200 -0.456 0.000 2.369 644 E HA 0.480 4.828 4.350 -0.003 0.000 0.270 644 E C -1.120 175.331 176.600 -0.248 0.000 0.909 644 E CA -0.801 55.269 56.400 -0.550 0.000 0.775 644 E CB 2.064 31.020 29.700 -1.240 0.000 1.270 644 E HN 0.099 nan 8.360 nan 0.000 0.445 645 S N 1.797 117.423 115.700 -0.123 0.000 2.549 645 S HA 0.019 4.487 4.470 -0.003 0.000 0.283 645 S C -0.107 174.593 174.600 0.166 0.000 1.320 645 S CA 0.018 58.233 58.200 0.024 0.000 1.058 645 S CB 0.116 63.326 63.200 0.017 0.000 0.882 645 S HN 0.649 nan 8.310 nan 0.000 0.498 646 D N -0.387 120.123 120.400 0.183 0.000 3.041 646 D HA -0.136 4.502 4.640 -0.003 0.000 0.220 646 D C -0.903 175.595 176.300 0.329 0.000 1.157 646 D CA 0.988 55.118 54.000 0.216 0.000 0.876 646 D CB -1.040 39.863 40.800 0.172 0.000 1.107 646 D HN 0.506 nan 8.370 nan 0.000 0.422 647 W N 0.061 121.364 121.300 0.006 0.000 2.576 647 W HA 0.737 5.395 4.660 -0.003 0.000 0.360 647 W C 0.537 177.071 176.519 0.024 0.000 1.109 647 W CA -0.409 56.931 57.345 -0.008 0.000 1.237 647 W CB 0.776 30.221 29.460 -0.025 0.000 1.369 647 W HN -0.176 nan 8.180 nan 0.000 0.609 648 L N 2.627 123.975 121.223 0.209 0.000 2.359 648 L HA 0.501 4.839 4.340 -0.003 0.000 0.256 648 L C -0.722 176.266 176.870 0.197 0.000 1.026 648 L CA -1.345 53.613 54.840 0.196 0.000 0.828 648 L CB 1.763 43.930 42.059 0.181 0.000 1.406 648 L HN -0.003 nan 8.230 nan 0.000 0.413 649 I N 1.441 122.147 120.570 0.227 0.000 2.353 649 I HA 0.292 4.460 4.170 -0.003 0.000 0.293 649 I C -0.689 175.598 176.117 0.282 0.000 0.992 649 I CA 0.026 61.449 61.300 0.205 0.000 1.268 649 I CB 1.008 39.119 38.000 0.184 0.000 1.387 649 I HN 0.352 nan 8.210 nan 0.000 0.478 650 F N 5.692 125.690 119.950 0.081 0.000 2.493 650 F HA 0.723 5.248 4.527 -0.003 0.000 0.329 650 F C -0.407 175.445 175.800 0.087 0.000 1.126 650 F CA -0.484 57.586 58.000 0.116 0.000 0.937 650 F CB 1.494 40.500 39.000 0.009 0.000 1.146 650 F HN 0.509 nan 8.300 nan 0.000 0.442 651 A N 4.683 127.373 122.820 -0.216 0.000 2.356 651 A HA 0.910 5.228 4.320 -0.003 0.000 0.310 651 A C -1.471 175.999 177.584 -0.190 0.000 1.075 651 A CA -0.330 51.670 52.037 -0.062 0.000 0.746 651 A CB 1.030 20.092 19.000 0.103 0.000 1.221 651 A HN 1.194 nan 8.150 nan 0.000 0.443 652 A N 2.912 125.716 122.820 -0.027 0.000 2.356 652 A HA 0.788 5.106 4.320 -0.003 0.000 0.310 652 A C -1.162 176.403 177.584 -0.033 0.000 1.075 652 A CA -0.488 51.536 52.037 -0.022 0.000 0.746 652 A CB 1.045 20.095 19.000 0.082 0.000 1.221 652 A HN 0.929 nan 8.150 nan 0.000 0.443 653 D N 1.237 121.609 120.400 -0.046 0.000 2.671 653 D HA 0.395 5.033 4.640 -0.003 0.000 0.232 653 D C -1.276 174.995 176.300 -0.048 0.000 1.114 653 D CA -0.322 53.665 54.000 -0.022 0.000 0.858 653 D CB 0.917 41.757 40.800 0.066 0.000 1.544 653 D HN 0.408 nan 8.370 nan 0.000 0.471 654 Y N 0.410 120.733 120.300 0.038 0.000 2.411 654 Y HA 0.181 4.729 4.550 -0.003 0.000 0.333 654 Y C 1.416 177.324 175.900 0.014 0.000 1.186 654 Y CA 0.114 58.223 58.100 0.015 0.000 1.381 654 Y CB 1.224 39.680 38.460 -0.006 0.000 1.273 654 Y HN 0.300 nan 8.280 nan 0.000 0.546 655 S N 4.237 120.040 115.700 0.171 0.000 2.411 655 S HA 0.116 4.584 4.470 -0.003 0.000 0.294 655 S C -0.378 174.264 174.600 0.069 0.000 1.115 655 S CA -0.712 57.554 58.200 0.110 0.000 1.071 655 S CB 0.026 63.279 63.200 0.090 0.000 0.967 655 S HN 0.723 nan 8.310 nan 0.000 0.488 656 Q N 2.783 122.623 119.800 0.068 0.000 2.451 656 Q HA -0.222 4.117 4.340 -0.003 0.000 0.305 656 Q C 0.669 176.595 176.000 -0.122 0.000 1.345 656 Q CA 0.764 56.577 55.803 0.017 0.000 0.854 656 Q CB -2.215 26.583 28.738 0.099 0.000 1.162 656 Q HN 0.919 nan 8.270 nan 0.000 0.440 657 I N -0.731 119.785 120.570 -0.091 0.000 2.286 657 I HA -0.285 3.883 4.170 -0.003 0.000 0.248 657 I C 2.053 178.044 176.117 -0.210 0.000 1.115 657 I CA 1.603 62.777 61.300 -0.210 0.000 1.392 657 I CB 0.217 38.036 38.000 -0.302 0.000 1.065 657 I HN 0.355 nan 8.210 nan 0.000 0.418 658 E N 0.516 120.637 120.200 -0.130 0.000 2.051 658 E HA -0.232 4.116 4.350 -0.003 0.000 0.192 658 E C 2.254 178.795 176.600 -0.098 0.000 0.991 658 E CA 1.432 57.771 56.400 -0.102 0.000 0.799 658 E CB -0.150 29.509 29.700 -0.068 0.000 0.748 658 E HN 0.530 nan 8.360 nan 0.000 0.449 659 L N 0.364 121.544 121.223 -0.072 0.000 2.217 659 L HA -0.125 4.214 4.340 -0.003 0.000 0.211 659 L C 2.501 179.297 176.870 -0.124 0.000 1.107 659 L CA 0.822 55.672 54.840 0.016 0.000 0.783 659 L CB -0.176 42.031 42.059 0.247 0.000 0.919 659 L HN 0.041 nan 8.230 nan 0.000 0.442 660 R N -0.871 119.325 120.500 -0.507 0.000 2.090 660 R HA -0.093 4.245 4.340 -0.003 0.000 0.228 660 R C 2.245 178.391 176.300 -0.257 0.000 1.110 660 R CA 0.912 56.610 56.100 -0.669 0.000 0.973 660 R CB -0.306 29.547 30.300 -0.744 0.000 0.869 660 R HN 0.143 nan 8.270 nan 0.000 0.440 661 V N 1.377 121.167 119.914 -0.207 0.000 2.358 661 V HA -0.219 3.899 4.120 -0.003 0.000 0.246 661 V C 2.144 178.194 176.094 -0.072 0.000 1.047 661 V CA 1.433 63.657 62.300 -0.125 0.000 1.035 661 V CB -0.395 31.346 31.823 -0.136 0.000 0.658 661 V HN 0.246 nan 8.190 nan 0.000 0.452 662 L N 1.050 122.216 121.223 -0.095 0.000 2.046 662 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 662 L C 2.443 179.264 176.870 -0.082 0.000 1.077 662 L CA 2.404 57.165 54.840 -0.131 0.000 0.747 662 L CB -1.046 40.972 42.059 -0.068 0.000 0.896 662 L HN 0.218 nan 8.230 nan 0.000 0.432 663 A N -1.239 121.596 122.820 0.024 0.000 1.908 663 A HA -0.320 3.998 4.320 -0.003 0.000 0.218 663 A C 2.291 179.905 177.584 0.051 0.000 1.181 663 A CA 1.926 54.019 52.037 0.094 0.000 0.627 663 A CB -1.084 18.055 19.000 0.231 0.000 0.818 663 A HN 0.759 nan 8.150 nan 0.000 0.445 664 H N 0.728 119.766 119.070 -0.054 0.000 2.293 664 H HA -0.093 4.461 4.556 -0.003 0.000 0.300 664 H C 1.880 177.167 175.328 -0.069 0.000 1.082 664 H CA 2.221 58.236 56.048 -0.055 0.000 1.308 664 H CB -0.323 29.393 29.762 -0.075 0.000 1.375 664 H HN 0.529 nan 8.280 nan 0.000 0.495 665 I N -1.650 118.850 120.570 -0.117 0.000 2.315 665 I HA 0.009 4.177 4.170 -0.003 0.000 0.248 665 I C 2.334 178.318 176.117 -0.222 0.000 1.117 665 I CA 1.522 62.703 61.300 -0.199 0.000 1.404 665 I CB -0.531 37.353 38.000 -0.194 0.000 1.071 665 I HN 0.314 nan 8.210 nan 0.000 0.419 666 A N 0.448 123.120 122.820 -0.246 0.000 2.123 666 A HA 0.010 4.328 4.320 -0.003 0.000 0.214 666 A C 1.220 178.796 177.584 -0.013 0.000 1.152 666 A CA 0.458 52.438 52.037 -0.095 0.000 0.728 666 A CB -0.541 18.421 19.000 -0.063 0.000 0.814 666 A HN 0.614 nan 8.150 nan 0.000 0.464 667 E N 0.474 120.641 120.200 -0.054 0.000 2.360 667 E HA -0.188 4.160 4.350 -0.003 0.000 0.238 667 E C -0.637 175.982 176.600 0.031 0.000 1.186 667 E CA 0.628 57.010 56.400 -0.029 0.000 0.719 667 E CB -1.289 28.384 29.700 -0.045 0.000 1.236 667 E HN 0.717 nan 8.360 nan 0.000 0.386 668 D N 0.546 120.987 120.400 0.069 0.000 2.325 668 D HA -0.002 4.636 4.640 -0.003 0.000 0.251 668 D C 0.762 177.127 176.300 0.108 0.000 1.196 668 D CA -0.247 53.823 54.000 0.116 0.000 0.866 668 D CB 0.774 41.689 40.800 0.192 0.000 1.101 668 D HN 0.014 nan 8.370 nan 0.000 0.476 669 D N 3.310 123.752 120.400 0.070 0.000 2.116 669 D HA -0.213 4.425 4.640 -0.003 0.000 0.193 669 D C 1.500 177.831 176.300 0.052 0.000 0.998 669 D CA 1.060 55.088 54.000 0.047 0.000 0.836 669 D CB 0.012 40.822 40.800 0.016 0.000 0.951 669 D HN 0.479 nan 8.370 nan 0.000 0.449 670 N N 0.037 118.763 118.700 0.044 0.000 2.106 670 N HA -0.114 4.624 4.740 -0.003 0.000 0.188 670 N C 1.674 177.280 175.510 0.160 0.000 1.029 670 N CA 0.504 53.561 53.050 0.011 0.000 0.848 670 N CB -0.362 37.995 38.487 -0.218 0.000 1.007 670 N HN 0.060 nan 8.380 nan 0.000 0.423 671 L N 0.442 121.859 121.223 0.323 0.000 2.056 671 L HA 0.071 4.409 4.340 -0.003 0.000 0.207 671 L C 2.168 179.145 176.870 0.178 0.000 1.078 671 L CA 1.413 56.404 54.840 0.251 0.000 0.749 671 L CB -0.505 41.670 42.059 0.192 0.000 0.901 671 L HN 0.263 nan 8.230 nan 0.000 0.433 672 M N -1.139 118.569 119.600 0.181 0.000 2.117 672 M HA -0.207 4.271 4.480 -0.003 0.000 0.262 672 M C 2.159 178.543 176.300 0.139 0.000 1.065 672 M CA 1.841 57.251 55.300 0.185 0.000 1.114 672 M CB -0.408 32.267 32.600 0.124 0.000 1.361 672 M HN 0.235 nan 8.290 nan 0.000 0.408 673 E N 0.924 121.172 120.200 0.080 0.000 2.077 673 E HA -0.152 4.196 4.350 -0.003 0.000 0.193 673 E C 1.826 178.435 176.600 0.015 0.000 0.989 673 E CA 1.891 58.316 56.400 0.043 0.000 0.800 673 E CB -0.182 29.527 29.700 0.015 0.000 0.746 673 E HN 0.392 nan 8.360 nan 0.000 0.452 674 A N -0.256 122.543 122.820 -0.036 0.000 1.883 674 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 674 A C 2.178 179.646 177.584 -0.194 0.000 1.186 674 A CA 1.648 53.588 52.037 -0.162 0.000 0.624 674 A CB -1.035 17.792 19.000 -0.289 0.000 0.822 674 A HN 0.422 nan 8.150 nan 0.000 0.444 675 F N -0.762 119.206 119.950 0.029 0.000 2.367 675 F HA -0.023 4.502 4.527 -0.003 0.000 0.298 675 F C 2.548 178.360 175.800 0.020 0.000 1.094 675 F CA 0.941 58.952 58.000 0.018 0.000 1.409 675 F CB -0.061 38.948 39.000 0.015 0.000 1.064 675 F HN 0.084 nan 8.300 nan 0.000 0.528 676 R N 0.115 120.722 120.500 0.179 0.000 2.148 676 R HA -0.054 4.284 4.340 -0.003 0.000 0.227 676 R C 1.701 178.047 176.300 0.077 0.000 1.103 676 R CA 0.860 57.028 56.100 0.113 0.000 0.983 676 R CB -0.180 30.170 30.300 0.084 0.000 0.874 676 R HN 0.247 nan 8.270 nan 0.000 0.451 677 R N 0.260 120.792 120.500 0.054 0.000 2.317 677 R HA -0.008 4.330 4.340 -0.003 0.000 0.208 677 R C -0.157 176.164 176.300 0.034 0.000 0.914 677 R CA 0.125 56.242 56.100 0.028 0.000 1.060 677 R CB 0.143 30.443 30.300 0.000 0.000 1.015 677 R HN 0.042 nan 8.270 nan 0.000 0.498 678 D N 1.169 121.611 120.400 0.071 0.000 2.689 678 D HA -0.171 4.467 4.640 -0.003 0.000 0.237 678 D C -0.742 175.578 176.300 0.033 0.000 1.148 678 D CA 0.546 54.601 54.000 0.092 0.000 0.656 678 D CB -0.952 39.896 40.800 0.081 0.000 1.050 678 D HN 0.190 nan 8.370 nan 0.000 0.426 679 L N -0.066 121.138 121.223 -0.031 0.000 2.466 679 L HA 0.223 4.561 4.340 -0.003 0.000 0.257 679 L C 1.150 177.973 176.870 -0.079 0.000 1.189 679 L CA -0.498 54.303 54.840 -0.064 0.000 0.813 679 L CB 0.336 42.332 42.059 -0.105 0.000 1.118 679 L HN 0.109 nan 8.230 nan 0.000 0.471 680 D N 1.384 121.749 120.400 -0.059 0.000 2.342 680 D HA -0.019 4.619 4.640 -0.003 0.000 0.260 680 D C 0.727 176.950 176.300 -0.128 0.000 1.278 680 D CA -0.087 53.877 54.000 -0.060 0.000 0.910 680 D CB 0.926 41.717 40.800 -0.015 0.000 1.079 680 D HN 0.381 nan 8.370 nan 0.000 0.496 681 I N 5.162 125.592 120.570 -0.233 0.000 2.361 681 I HA -0.251 3.917 4.170 -0.003 0.000 0.251 681 I C 1.730 177.714 176.117 -0.222 0.000 1.133 681 I CA 1.434 62.542 61.300 -0.320 0.000 1.413 681 I CB -0.204 37.568 38.000 -0.379 0.000 1.073 681 I HN 0.500 nan 8.210 nan 0.000 0.424 682 H N -0.733 118.328 119.070 -0.016 0.000 2.363 682 H HA 0.011 4.565 4.556 -0.003 0.000 0.301 682 H C 2.211 177.528 175.328 -0.020 0.000 1.074 682 H CA 1.782 57.815 56.048 -0.025 0.000 1.354 682 H CB -0.951 28.793 29.762 -0.030 0.000 1.397 682 H HN 0.269 nan 8.280 nan 0.000 0.516 683 T N 1.312 115.918 114.554 0.087 0.000 2.746 683 T HA -0.140 4.208 4.350 -0.003 0.000 0.267 683 T C 2.108 176.824 174.700 0.027 0.000 1.039 683 T CA 1.772 63.903 62.100 0.052 0.000 1.142 683 T CB 0.056 68.942 68.868 0.029 0.000 0.866 683 T HN 0.178 nan 8.240 nan 0.000 0.444 684 K N 1.281 121.679 120.400 -0.004 0.000 2.057 684 K HA -0.068 4.250 4.320 -0.003 0.000 0.207 684 K C 2.221 178.840 176.600 0.031 0.000 1.049 684 K CA 1.763 58.044 56.287 -0.009 0.000 0.931 684 K CB -0.978 31.492 32.500 -0.051 0.000 0.714 684 K HN 0.219 nan 8.250 nan 0.000 0.440 685 T N 0.453 115.043 114.554 0.060 0.000 2.788 685 T HA -0.083 4.265 4.350 -0.003 0.000 0.268 685 T C 1.812 176.488 174.700 -0.039 0.000 1.044 685 T CA 1.378 63.541 62.100 0.105 0.000 1.139 685 T CB -0.513 68.424 68.868 0.114 0.000 0.867 685 T HN 0.408 nan 8.240 nan 0.000 0.454 686 A N 1.418 124.220 122.820 -0.029 0.000 1.902 686 A HA -0.068 4.250 4.320 -0.003 0.000 0.217 686 A C 2.330 179.922 177.584 0.014 0.000 1.181 686 A CA 1.567 53.593 52.037 -0.018 0.000 0.623 686 A CB -0.696 18.407 19.000 0.172 0.000 0.818 686 A HN 0.459 nan 8.150 nan 0.000 0.443 687 M N -0.528 119.085 119.600 0.022 0.000 2.108 687 M HA -0.181 4.297 4.480 -0.003 0.000 0.261 687 M C 1.593 177.870 176.300 -0.040 0.000 1.066 687 M CA 1.825 57.134 55.300 0.014 0.000 1.107 687 M CB -0.551 32.046 32.600 -0.005 0.000 1.356 687 M HN 0.316 nan 8.290 nan 0.000 0.406 688 D N 0.604 120.947 120.400 -0.096 0.000 2.084 688 D HA -0.092 4.546 4.640 -0.003 0.000 0.196 688 D C 1.891 178.080 176.300 -0.185 0.000 0.985 688 D CA 1.447 55.348 54.000 -0.165 0.000 0.826 688 D CB -0.434 40.209 40.800 -0.261 0.000 0.978 688 D HN 0.538 nan 8.370 nan 0.000 0.456 689 I N -2.668 117.736 120.570 -0.278 0.000 2.546 689 I HA -0.081 4.087 4.170 -0.003 0.000 0.255 689 I C 1.106 177.004 176.117 -0.365 0.000 1.163 689 I CA 1.106 62.176 61.300 -0.384 0.000 1.457 689 I CB -0.269 37.373 38.000 -0.597 0.000 1.092 689 I HN -0.225 nan 8.210 nan 0.000 0.434 690 F N 1.554 121.478 119.950 -0.042 0.000 2.695 690 F HA 0.315 4.840 4.527 -0.003 0.000 0.303 690 F C 0.593 176.382 175.800 -0.019 0.000 1.091 690 F CA -0.874 57.107 58.000 -0.031 0.000 1.300 690 F CB -0.645 38.321 39.000 -0.055 0.000 1.071 690 F HN 0.138 nan 8.300 nan 0.000 0.578 691 Q N 0.801 120.657 119.800 0.093 0.000 2.454 691 Q HA -0.108 4.230 4.340 -0.003 0.000 0.341 691 Q C -0.713 175.322 176.000 0.057 0.000 1.437 691 Q CA 0.474 56.306 55.803 0.048 0.000 0.935 691 Q CB -1.775 26.989 28.738 0.043 0.000 1.164 691 Q HN 0.313 nan 8.270 nan 0.000 0.373 692 V N -3.237 116.710 119.914 0.055 0.000 3.159 692 V HA 0.861 4.979 4.120 -0.003 0.000 0.308 692 V C 0.322 176.429 176.094 0.023 0.000 1.190 692 V CA -0.493 61.832 62.300 0.042 0.000 1.037 692 V CB 2.190 34.048 31.823 0.059 0.000 1.060 692 V HN 0.411 nan 8.190 nan 0.000 0.437 693 S N -0.312 115.396 115.700 0.013 0.000 2.632 693 S HA 0.317 4.785 4.470 -0.003 0.000 0.267 693 S C 0.952 175.556 174.600 0.008 0.000 1.276 693 S CA 0.543 58.746 58.200 0.004 0.000 0.998 693 S CB 1.159 64.359 63.200 -0.000 0.000 0.953 693 S HN 1.109 nan 8.310 nan 0.000 0.547 694 E N 0.598 120.799 120.200 0.002 0.000 2.097 694 E HA -0.260 4.088 4.350 -0.003 0.000 0.196 694 E C 0.851 177.455 176.600 0.006 0.000 1.000 694 E CA 1.780 58.183 56.400 0.005 0.000 0.804 694 E CB -0.275 29.424 29.700 -0.002 0.000 0.740 694 E HN 0.738 nan 8.360 nan 0.000 0.454 695 D N 0.229 120.630 120.400 0.002 0.000 2.310 695 D HA -0.122 4.516 4.640 -0.003 0.000 0.212 695 D C 0.996 177.296 176.300 -0.000 0.000 0.965 695 D CA 0.848 54.848 54.000 -0.000 0.000 0.879 695 D CB -0.008 40.790 40.800 -0.002 0.000 0.921 695 D HN 0.431 nan 8.370 nan 0.000 0.510 696 E N 0.143 120.345 120.200 0.004 0.000 2.479 696 E HA 0.065 4.413 4.350 -0.003 0.000 0.193 696 E C 0.075 176.677 176.600 0.003 0.000 1.049 696 E CA -0.129 56.272 56.400 0.002 0.000 0.870 696 E CB 1.009 30.712 29.700 0.005 0.000 0.944 696 E HN -0.029 nan 8.360 nan 0.000 0.492 697 V N 3.042 122.964 119.914 0.013 0.000 2.427 697 V HA 0.028 4.146 4.120 -0.003 0.000 0.268 697 V C 0.753 176.846 176.094 -0.002 0.000 1.046 697 V CA -0.160 62.153 62.300 0.021 0.000 0.970 697 V CB 0.591 32.438 31.823 0.041 0.000 1.001 697 V HN 0.227 nan 8.190 nan 0.000 0.476 698 T N 3.580 118.119 114.554 -0.025 0.000 2.847 698 T HA 0.356 4.704 4.350 -0.003 0.000 0.279 698 T C -1.711 172.970 174.700 -0.031 0.000 0.984 698 T CA -1.858 60.221 62.100 -0.036 0.000 0.988 698 T CB 1.510 70.343 68.868 -0.060 0.000 1.040 698 T HN 0.357 nan 8.240 nan 0.000 0.528 699 P HA -0.074 nan 4.420 nan 0.000 0.215 699 P C 1.433 178.709 177.300 -0.040 0.000 1.153 699 P CA 0.920 64.003 63.100 -0.029 0.000 0.853 699 P CB -0.028 31.655 31.700 -0.028 0.000 0.788 700 N N -1.335 117.333 118.700 -0.054 0.000 2.188 700 N HA -0.097 4.641 4.740 -0.003 0.000 0.184 700 N C 1.643 177.104 175.510 -0.081 0.000 1.018 700 N CA 1.235 54.246 53.050 -0.066 0.000 0.858 700 N CB -0.572 37.871 38.487 -0.073 0.000 0.989 700 N HN 0.018 nan 8.380 nan 0.000 0.426 701 M N -0.330 119.207 119.600 -0.105 0.000 2.086 701 M HA -0.129 4.349 4.480 -0.003 0.000 0.261 701 M C 2.293 178.643 176.300 0.083 0.000 1.067 701 M CA 1.291 56.534 55.300 -0.096 0.000 1.116 701 M CB -0.183 32.346 32.600 -0.119 0.000 1.348 701 M HN 0.139 nan 8.290 nan 0.000 0.407 702 R N 0.326 120.846 120.500 0.034 0.000 2.081 702 R HA -0.171 4.167 4.340 -0.003 0.000 0.235 702 R C 2.309 178.580 176.300 -0.048 0.000 1.131 702 R CA 1.651 57.767 56.100 0.028 0.000 0.960 702 R CB -0.219 30.094 30.300 0.021 0.000 0.856 702 R HN 0.273 nan 8.270 nan 0.000 0.436 703 R N 0.350 120.807 120.500 -0.071 0.000 2.081 703 R HA -0.161 4.177 4.340 -0.003 0.000 0.235 703 R C 2.131 178.343 176.300 -0.147 0.000 1.131 703 R CA 1.971 57.993 56.100 -0.129 0.000 0.960 703 R CB -0.079 30.168 30.300 -0.090 0.000 0.856 703 R HN 0.413 nan 8.270 nan 0.000 0.436 704 Q N -0.534 119.225 119.800 -0.069 0.000 2.123 704 Q HA -0.058 4.280 4.340 -0.003 0.000 0.199 704 Q C 2.127 178.058 176.000 -0.116 0.000 0.966 704 Q CA 1.252 57.023 55.803 -0.052 0.000 0.845 704 Q CB 0.002 28.749 28.738 0.016 0.000 0.907 704 Q HN 0.432 nan 8.270 nan 0.000 0.439 705 A N 1.769 124.547 122.820 -0.070 0.000 1.933 705 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 705 A C 2.040 179.522 177.584 -0.170 0.000 1.175 705 A CA 1.566 53.522 52.037 -0.134 0.000 0.628 705 A CB -0.384 18.587 19.000 -0.048 0.000 0.814 705 A HN 0.216 nan 8.150 nan 0.000 0.444 706 K N -0.209 120.014 120.400 -0.294 0.000 2.057 706 K HA -0.077 4.241 4.320 -0.003 0.000 0.207 706 K C 2.110 178.247 176.600 -0.772 0.000 1.049 706 K CA 1.220 57.106 56.287 -0.667 0.000 0.931 706 K CB -0.334 31.576 32.500 -0.983 0.000 0.714 706 K HN 0.347 nan 8.250 nan 0.000 0.440 707 A N 0.633 123.114 122.820 -0.564 0.000 1.933 707 A HA -0.092 4.226 4.320 -0.003 0.000 0.218 707 A C 2.194 179.626 177.584 -0.252 0.000 1.175 707 A CA 1.507 53.275 52.037 -0.447 0.000 0.628 707 A CB -0.509 18.365 19.000 -0.209 0.000 0.814 707 A HN 0.183 nan 8.150 nan 0.000 0.444 708 V N 0.871 120.660 119.914 -0.210 0.000 2.358 708 V HA -0.237 3.881 4.120 -0.003 0.000 0.246 708 V C 2.284 178.222 176.094 -0.261 0.000 1.047 708 V CA 2.034 64.219 62.300 -0.192 0.000 1.035 708 V CB -0.922 30.781 31.823 -0.200 0.000 0.658 708 V HN 0.541 nan 8.190 nan 0.000 0.452 709 N N 0.028 118.611 118.700 -0.194 0.000 2.166 709 N HA -0.121 4.617 4.740 -0.003 0.000 0.186 709 N C 1.795 177.311 175.510 0.009 0.000 1.019 709 N CA 1.606 54.597 53.050 -0.098 0.000 0.856 709 N CB -0.412 38.156 38.487 0.134 0.000 0.993 709 N HN 0.546 nan 8.380 nan 0.000 0.426 710 F N 0.614 120.389 119.950 -0.292 0.000 2.113 710 F HA -0.087 4.438 4.527 -0.003 0.000 0.297 710 F C 2.595 178.006 175.800 -0.649 0.000 1.103 710 F CA 0.525 58.195 58.000 -0.549 0.000 1.248 710 F CB -0.426 38.294 39.000 -0.468 0.000 0.999 710 F HN 0.136 nan 8.300 nan 0.000 0.475 711 G N 0.763 109.498 108.800 -0.109 0.000 2.440 711 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.218 711 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.218 711 G C 1.538 176.401 174.900 -0.062 0.000 1.154 711 G CA 0.625 45.711 45.100 -0.024 0.000 0.767 711 G HN 0.156 nan 8.290 nan 0.000 0.552 712 I N 0.873 121.324 120.570 -0.198 0.000 2.208 712 I HA -0.121 4.047 4.170 -0.003 0.000 0.245 712 I C 2.924 179.018 176.117 -0.038 0.000 1.097 712 I CA 0.823 62.004 61.300 -0.198 0.000 1.363 712 I CB -1.000 36.708 38.000 -0.487 0.000 1.051 712 I HN 0.052 nan 8.210 nan 0.000 0.413 713 V N -0.137 119.721 119.914 -0.093 0.000 2.379 713 V HA -0.260 3.858 4.120 -0.003 0.000 0.245 713 V C 2.292 178.459 176.094 0.122 0.000 1.044 713 V CA 1.430 63.714 62.300 -0.026 0.000 1.036 713 V CB -0.793 30.949 31.823 -0.135 0.000 0.664 713 V HN 0.341 nan 8.190 nan 0.000 0.453 714 Y N 0.555 120.888 120.300 0.056 0.000 2.439 714 Y HA 0.237 4.785 4.550 -0.003 0.000 0.292 714 Y C 1.560 177.516 175.900 0.094 0.000 1.130 714 Y CA 0.229 58.369 58.100 0.067 0.000 1.254 714 Y CB 0.146 38.647 38.460 0.067 0.000 1.000 714 Y HN 0.443 nan 8.280 nan 0.000 0.554 715 G N 1.471 110.418 108.800 0.245 0.000 2.698 715 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.360 715 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.360 715 G C -0.588 174.424 174.900 0.187 0.000 1.005 715 G CA -0.782 44.438 45.100 0.200 0.000 1.293 715 G HN 0.151 nan 8.290 nan 0.000 0.590 716 I N 1.463 122.130 120.570 0.161 0.000 3.115 716 I HA 0.349 4.517 4.170 -0.003 0.000 0.315 716 I C 0.838 177.053 176.117 0.164 0.000 1.211 716 I CA 1.595 62.976 61.300 0.135 0.000 1.453 716 I CB 0.789 38.849 38.000 0.100 0.000 1.307 716 I HN 1.550 nan 8.210 nan 0.000 0.568 717 S N 3.431 119.221 115.700 0.150 0.000 2.582 717 S HA 0.324 4.792 4.470 -0.003 0.000 0.287 717 S C 0.065 174.761 174.600 0.160 0.000 1.146 717 S CA -0.311 57.992 58.200 0.173 0.000 0.941 717 S CB 1.059 64.368 63.200 0.183 0.000 1.115 717 S HN 0.687 nan 8.310 nan 0.000 0.458 718 D N 2.335 122.837 120.400 0.170 0.000 2.116 718 D HA -0.272 4.366 4.640 -0.003 0.000 0.193 718 D C 1.435 177.823 176.300 0.147 0.000 0.998 718 D CA 1.744 55.826 54.000 0.137 0.000 0.836 718 D CB -0.587 40.291 40.800 0.129 0.000 0.951 718 D HN 0.621 nan 8.370 nan 0.000 0.449 719 Y N 1.605 121.948 120.300 0.073 0.000 2.097 719 Y HA -0.082 4.466 4.550 -0.003 0.000 0.282 719 Y C 2.637 178.569 175.900 0.054 0.000 1.152 719 Y CA 2.248 60.383 58.100 0.059 0.000 1.136 719 Y CB -0.739 37.763 38.460 0.071 0.000 0.975 719 Y HN 0.038 nan 8.280 nan 0.000 0.498 720 G N 0.184 108.974 108.800 -0.017 0.000 2.418 720 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.217 720 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.217 720 G C 1.599 176.460 174.900 -0.065 0.000 1.158 720 G CA 1.017 46.054 45.100 -0.105 0.000 0.771 720 G HN 0.453 nan 8.290 nan 0.000 0.545 721 L N 1.376 122.605 121.223 0.010 0.000 2.056 721 L HA 0.193 4.531 4.340 -0.003 0.000 0.207 721 L C 3.086 179.957 176.870 0.001 0.000 1.078 721 L CA 2.069 56.929 54.840 0.034 0.000 0.749 721 L CB -0.802 41.298 42.059 0.069 0.000 0.901 721 L HN 0.235 nan 8.230 nan 0.000 0.433 722 A N -0.967 121.834 122.820 -0.032 0.000 1.883 722 A HA -0.330 3.988 4.320 -0.003 0.000 0.217 722 A C 2.341 179.878 177.584 -0.078 0.000 1.186 722 A CA 2.079 54.087 52.037 -0.049 0.000 0.624 722 A CB -0.823 18.152 19.000 -0.042 0.000 0.822 722 A HN 0.669 nan 8.150 nan 0.000 0.444 723 Q N -0.382 119.316 119.800 -0.170 0.000 2.084 723 Q HA -0.222 4.116 4.340 -0.003 0.000 0.202 723 Q C 2.164 178.119 176.000 -0.075 0.000 0.978 723 Q CA 1.689 57.392 55.803 -0.167 0.000 0.844 723 Q CB -0.253 28.296 28.738 -0.315 0.000 0.898 723 Q HN 0.770 nan 8.270 nan 0.000 0.426 724 N N 0.304 118.975 118.700 -0.049 0.000 2.142 724 N HA -0.139 4.599 4.740 -0.003 0.000 0.186 724 N C 1.466 176.983 175.510 0.012 0.000 1.023 724 N CA 1.011 54.062 53.050 0.002 0.000 0.852 724 N CB -0.039 38.471 38.487 0.038 0.000 0.998 724 N HN 0.327 nan 8.380 nan 0.000 0.424 725 L N 0.615 121.850 121.223 0.019 0.000 2.592 725 L HA 0.153 4.491 4.340 -0.003 0.000 0.227 725 L C -0.123 176.764 176.870 0.029 0.000 1.127 725 L CA -0.050 54.813 54.840 0.040 0.000 0.884 725 L CB -0.252 41.867 42.059 0.100 0.000 1.065 725 L HN 0.100 nan 8.230 nan 0.000 0.457 726 N N 1.728 120.434 118.700 0.009 0.000 2.738 726 N HA -0.186 4.552 4.740 -0.003 0.000 0.249 726 N C -0.375 175.140 175.510 0.007 0.000 1.047 726 N CA 1.291 54.345 53.050 0.007 0.000 0.707 726 N CB -1.359 37.138 38.487 0.016 0.000 0.937 726 N HN 0.549 nan 8.380 nan 0.000 0.545 727 I N -4.102 116.465 120.570 -0.005 0.000 3.457 727 I HA 0.634 4.802 4.170 -0.003 0.000 0.307 727 I C 0.657 176.756 176.117 -0.030 0.000 1.138 727 I CA -1.047 60.242 61.300 -0.019 0.000 0.974 727 I CB 1.808 39.786 38.000 -0.037 0.000 1.324 727 I HN 0.027 nan 8.210 nan 0.000 0.485 728 S N 0.565 116.238 115.700 -0.045 0.000 2.669 728 S HA 0.387 4.855 4.470 -0.003 0.000 0.270 728 S C 0.862 175.442 174.600 -0.033 0.000 1.225 728 S CA -0.517 57.667 58.200 -0.027 0.000 0.991 728 S CB 1.775 64.960 63.200 -0.025 0.000 0.987 728 S HN 0.874 nan 8.310 nan 0.000 0.552 729 R N 0.865 121.371 120.500 0.011 0.000 2.075 729 R HA -0.079 4.259 4.340 -0.003 0.000 0.232 729 R C 2.273 178.571 176.300 -0.003 0.000 1.126 729 R CA 1.589 57.710 56.100 0.035 0.000 0.963 729 R CB -0.425 29.927 30.300 0.087 0.000 0.858 729 R HN 0.839 nan 8.270 nan 0.000 0.435 730 K N 0.603 120.995 120.400 -0.014 0.000 2.032 730 K HA -0.204 4.114 4.320 -0.003 0.000 0.209 730 K C 1.768 178.320 176.600 -0.081 0.000 1.048 730 K CA 2.096 58.367 56.287 -0.027 0.000 0.927 730 K CB -0.012 32.475 32.500 -0.021 0.000 0.712 730 K HN 0.309 nan 8.250 nan 0.000 0.441 731 E N -0.079 120.036 120.200 -0.141 0.000 2.031 731 E HA -0.195 4.154 4.350 -0.003 0.000 0.193 731 E C 2.037 178.342 176.600 -0.491 0.000 0.994 731 E CA 1.122 57.340 56.400 -0.304 0.000 0.800 731 E CB -0.184 29.330 29.700 -0.310 0.000 0.752 731 E HN 0.443 nan 8.360 nan 0.000 0.447 732 A N 1.517 124.142 122.820 -0.325 0.000 1.940 732 A HA -0.159 4.159 4.320 -0.003 0.000 0.219 732 A C 2.390 179.930 177.584 -0.073 0.000 1.176 732 A CA 1.771 53.678 52.037 -0.218 0.000 0.631 732 A CB -0.658 18.311 19.000 -0.052 0.000 0.814 732 A HN 0.300 nan 8.150 nan 0.000 0.446 733 A N -0.233 122.566 122.820 -0.035 0.000 1.972 733 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 733 A C 1.877 179.498 177.584 0.060 0.000 1.169 733 A CA 1.559 53.623 52.037 0.045 0.000 0.635 733 A CB -0.465 18.567 19.000 0.053 0.000 0.810 733 A HN 0.662 nan 8.150 nan 0.000 0.446 734 E N -0.828 119.369 120.200 -0.005 0.000 2.106 734 E HA -0.122 4.227 4.350 -0.003 0.000 0.192 734 E C 1.686 178.417 176.600 0.217 0.000 0.984 734 E CA 1.012 57.450 56.400 0.063 0.000 0.806 734 E CB -0.301 29.398 29.700 -0.002 0.000 0.750 734 E HN 0.807 nan 8.360 nan 0.000 0.458 735 F N 0.782 120.769 119.950 0.061 0.000 2.146 735 F HA -0.161 4.364 4.527 -0.003 0.000 0.298 735 F C 2.338 178.131 175.800 -0.011 0.000 1.096 735 F CA 0.282 58.298 58.000 0.027 0.000 1.275 735 F CB -0.128 38.889 39.000 0.029 0.000 1.008 735 F HN -0.017 nan 8.300 nan 0.000 0.480 736 I N 0.349 121.028 120.570 0.183 0.000 2.142 736 I HA -0.318 3.850 4.170 -0.003 0.000 0.240 736 I C 2.445 178.590 176.117 0.046 0.000 1.078 736 I CA 1.626 62.930 61.300 0.007 0.000 1.343 736 I CB -0.597 37.437 38.000 0.057 0.000 1.046 736 I HN 0.178 nan 8.210 nan 0.000 0.405 737 E N 1.066 121.374 120.200 0.181 0.000 2.085 737 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 737 E C 2.395 179.110 176.600 0.191 0.000 0.994 737 E CA 1.129 57.672 56.400 0.239 0.000 0.801 737 E CB 0.111 29.922 29.700 0.184 0.000 0.743 737 E HN 0.267 nan 8.360 nan 0.000 0.453 738 R N -0.327 120.260 120.500 0.144 0.000 2.092 738 R HA -0.154 4.184 4.340 -0.003 0.000 0.231 738 R C 2.211 178.541 176.300 0.050 0.000 1.119 738 R CA 1.264 57.415 56.100 0.084 0.000 0.970 738 R CB -0.960 29.381 30.300 0.068 0.000 0.864 738 R HN 0.416 nan 8.270 nan 0.000 0.440 739 Y N 0.519 120.782 120.300 -0.063 0.000 2.145 739 Y HA -0.219 4.329 4.550 -0.003 0.000 0.286 739 Y C 1.889 177.842 175.900 0.088 0.000 1.145 739 Y CA 1.533 59.604 58.100 -0.048 0.000 1.148 739 Y CB -0.336 37.971 38.460 -0.256 0.000 0.981 739 Y HN -0.145 nan 8.280 nan 0.000 0.507 740 F N 0.881 121.009 119.950 0.297 0.000 2.293 740 F HA -0.113 4.412 4.527 -0.003 0.000 0.300 740 F C 2.206 178.036 175.800 0.049 0.000 1.086 740 F CA 1.385 59.507 58.000 0.203 0.000 1.375 740 F CB -0.722 38.406 39.000 0.213 0.000 1.045 740 F HN 0.191 nan 8.300 nan 0.000 0.516 741 E N -0.675 119.626 120.200 0.169 0.000 2.152 741 E HA -0.117 4.232 4.350 -0.003 0.000 0.192 741 E C 2.201 178.744 176.600 -0.095 0.000 0.983 741 E CA 1.314 57.742 56.400 0.046 0.000 0.818 741 E CB -0.176 29.541 29.700 0.030 0.000 0.758 741 E HN 0.225 nan 8.360 nan 0.000 0.467 742 S N -0.039 115.521 115.700 -0.233 0.000 2.446 742 S HA 0.043 4.511 4.470 -0.003 0.000 0.225 742 S C 0.325 174.394 174.600 -0.886 0.000 1.016 742 S CA 0.526 58.378 58.200 -0.580 0.000 0.943 742 S CB 0.183 62.932 63.200 -0.751 0.000 0.786 742 S HN 0.115 nan 8.310 nan 0.000 0.508 743 F N 1.516 121.308 119.950 -0.264 0.000 2.531 743 F HA 0.349 4.875 4.527 -0.003 0.000 0.333 743 F C -1.915 173.904 175.800 0.031 0.000 1.292 743 F CA -2.113 55.781 58.000 -0.176 0.000 1.184 743 F CB 1.231 40.011 39.000 -0.367 0.000 1.426 743 F HN -0.029 nan 8.300 nan 0.000 0.559 744 P HA -0.142 nan 4.420 nan 0.000 0.219 744 P C 1.678 179.064 177.300 0.142 0.000 1.146 744 P CA 1.438 64.615 63.100 0.128 0.000 0.808 744 P CB 0.335 32.065 31.700 0.051 0.000 0.779 745 G N 0.353 109.246 108.800 0.155 0.000 2.402 745 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.216 745 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.216 745 G C 1.712 176.740 174.900 0.214 0.000 1.162 745 G CA 0.520 45.709 45.100 0.149 0.000 0.777 745 G HN 0.175 nan 8.290 nan 0.000 0.539 746 V N 0.730 120.824 119.914 0.299 0.000 2.427 746 V HA -0.129 3.989 4.120 -0.003 0.000 0.248 746 V C 2.656 178.989 176.094 0.397 0.000 1.051 746 V CA 2.134 64.673 62.300 0.398 0.000 1.048 746 V CB -0.314 31.819 31.823 0.517 0.000 0.666 746 V HN 0.409 nan 8.190 nan 0.000 0.456 747 K N 0.380 120.957 120.400 0.296 0.000 2.057 747 K HA -0.217 4.101 4.320 -0.003 0.000 0.206 747 K C 2.418 178.964 176.600 -0.091 0.000 1.050 747 K CA 1.643 57.849 56.287 -0.134 0.000 0.935 747 K CB -0.156 32.207 32.500 -0.227 0.000 0.715 747 K HN 0.332 nan 8.250 nan 0.000 0.439 748 R N -0.277 120.238 120.500 0.025 0.000 2.081 748 R HA -0.216 4.122 4.340 -0.003 0.000 0.235 748 R C 2.354 178.676 176.300 0.038 0.000 1.131 748 R CA 1.770 57.880 56.100 0.017 0.000 0.960 748 R CB -0.525 29.803 30.300 0.048 0.000 0.856 748 R HN 0.339 nan 8.270 nan 0.000 0.436 749 Y N 0.839 121.146 120.300 0.013 0.000 2.145 749 Y HA -0.228 4.320 4.550 -0.003 0.000 0.286 749 Y C 2.078 177.984 175.900 0.010 0.000 1.145 749 Y CA 1.822 59.934 58.100 0.020 0.000 1.148 749 Y CB -0.160 38.332 38.460 0.053 0.000 0.981 749 Y HN 0.020 nan 8.280 nan 0.000 0.507 750 M N 0.543 120.035 119.600 -0.180 0.000 2.117 750 M HA -0.199 4.279 4.480 -0.003 0.000 0.262 750 M C 1.995 178.140 176.300 -0.258 0.000 1.065 750 M CA 1.768 56.907 55.300 -0.268 0.000 1.114 750 M CB -1.196 31.384 32.600 -0.034 0.000 1.361 750 M HN 0.431 nan 8.290 nan 0.000 0.408 751 E N 0.234 120.316 120.200 -0.196 0.000 2.028 751 E HA -0.155 4.193 4.350 -0.003 0.000 0.191 751 E C 1.833 178.340 176.600 -0.156 0.000 0.988 751 E CA 1.229 57.536 56.400 -0.155 0.000 0.799 751 E CB -0.248 29.377 29.700 -0.125 0.000 0.755 751 E HN 0.638 nan 8.360 nan 0.000 0.447 752 N N 0.491 119.095 118.700 -0.159 0.000 2.166 752 N HA -0.158 4.580 4.740 -0.003 0.000 0.186 752 N C 1.938 177.334 175.510 -0.190 0.000 1.019 752 N CA 0.518 53.485 53.050 -0.139 0.000 0.856 752 N CB -0.045 38.393 38.487 -0.082 0.000 0.993 752 N HN 0.041 nan 8.380 nan 0.000 0.426 753 I N 0.761 121.130 120.570 -0.336 0.000 2.315 753 I HA -0.155 4.014 4.170 -0.003 0.000 0.248 753 I C 1.848 177.833 176.117 -0.220 0.000 1.117 753 I CA 0.878 61.979 61.300 -0.332 0.000 1.404 753 I CB -0.068 37.563 38.000 -0.615 0.000 1.071 753 I HN -0.090 nan 8.210 nan 0.000 0.419 754 V N 0.346 120.139 119.914 -0.202 0.000 2.358 754 V HA -0.307 3.811 4.120 -0.003 0.000 0.246 754 V C 2.456 178.483 176.094 -0.112 0.000 1.047 754 V CA 2.158 64.378 62.300 -0.133 0.000 1.035 754 V CB -0.778 30.980 31.823 -0.108 0.000 0.658 754 V HN 0.573 nan 8.190 nan 0.000 0.452 755 Q N -0.077 119.656 119.800 -0.112 0.000 2.124 755 Q HA -0.271 4.067 4.340 -0.003 0.000 0.202 755 Q C 2.301 178.239 176.000 -0.103 0.000 0.977 755 Q CA 2.117 57.866 55.803 -0.091 0.000 0.850 755 Q CB -0.123 28.567 28.738 -0.081 0.000 0.901 755 Q HN 0.761 nan 8.270 nan 0.000 0.429 756 E N -0.451 119.674 120.200 -0.125 0.000 2.072 756 E HA -0.192 4.156 4.350 -0.003 0.000 0.191 756 E C 1.826 178.313 176.600 -0.187 0.000 0.985 756 E CA 0.937 57.247 56.400 -0.150 0.000 0.801 756 E CB -0.136 29.474 29.700 -0.150 0.000 0.750 756 E HN 0.477 nan 8.360 nan 0.000 0.452 757 A N 1.603 124.324 122.820 -0.165 0.000 1.933 757 A HA -0.230 4.088 4.320 -0.003 0.000 0.218 757 A C 2.104 179.618 177.584 -0.117 0.000 1.175 757 A CA 1.813 53.757 52.037 -0.156 0.000 0.628 757 A CB -0.480 18.455 19.000 -0.107 0.000 0.814 757 A HN 0.217 nan 8.150 nan 0.000 0.444 758 K N -0.803 119.542 120.400 -0.093 0.000 2.057 758 K HA -0.181 4.137 4.320 -0.003 0.000 0.206 758 K C 2.322 178.883 176.600 -0.064 0.000 1.050 758 K CA 1.425 57.675 56.287 -0.062 0.000 0.935 758 K CB -0.198 32.272 32.500 -0.051 0.000 0.715 758 K HN 0.529 nan 8.250 nan 0.000 0.439 759 Q N 1.182 120.930 119.800 -0.088 0.000 2.016 759 Q HA -0.161 4.177 4.340 -0.003 0.000 0.200 759 Q C 1.591 177.532 176.000 -0.099 0.000 0.978 759 Q CA 1.755 57.509 55.803 -0.082 0.000 0.833 759 Q CB 0.088 28.773 28.738 -0.088 0.000 0.895 759 Q HN 0.296 nan 8.270 nan 0.000 0.427 760 K N -1.426 118.859 120.400 -0.191 0.000 2.243 760 K HA 0.039 4.357 4.320 -0.003 0.000 0.201 760 K C 1.163 177.666 176.600 -0.161 0.000 1.051 760 K CA 0.681 56.798 56.287 -0.283 0.000 0.970 760 K CB 0.259 32.344 32.500 -0.691 0.000 0.755 760 K HN 0.496 nan 8.250 nan 0.000 0.465 761 G N 0.739 109.471 108.800 -0.113 0.000 2.176 761 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.232 761 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.232 761 G C -0.179 174.841 174.900 0.200 0.000 0.986 761 G CA 0.488 45.650 45.100 0.103 0.000 0.643 761 G HN 0.389 nan 8.290 nan 0.000 0.522 762 Y N -2.091 118.179 120.300 -0.050 0.000 2.689 762 Y HA 0.737 5.285 4.550 -0.003 0.000 0.333 762 Y C -0.354 175.451 175.900 -0.158 0.000 1.208 762 Y CA -1.242 56.745 58.100 -0.188 0.000 1.055 762 Y CB 0.852 38.982 38.460 -0.549 0.000 1.304 762 Y HN 0.987 nan 8.280 nan 0.000 0.455 763 V N -0.835 119.093 119.914 0.023 0.000 2.960 763 V HA 1.004 5.122 4.120 -0.003 0.000 0.315 763 V C -0.450 175.701 176.094 0.096 0.000 1.087 763 V CA -0.236 62.060 62.300 -0.007 0.000 0.982 763 V CB 1.305 33.118 31.823 -0.017 0.000 1.039 763 V HN 1.394 nan 8.190 nan 0.000 0.437 764 T N -0.902 113.698 114.554 0.076 0.000 2.901 764 T HA 0.806 5.154 4.350 -0.003 0.000 0.293 764 T C -0.025 174.720 174.700 0.076 0.000 1.084 764 T CA 0.011 62.157 62.100 0.076 0.000 1.008 764 T CB 1.722 70.641 68.868 0.085 0.000 1.170 764 T HN 1.475 nan 8.240 nan 0.000 0.509 765 T N -0.471 114.129 114.554 0.076 0.000 2.910 765 T HA 0.482 4.830 4.350 -0.003 0.000 0.279 765 T C 1.295 176.060 174.700 0.109 0.000 0.989 765 T CA -0.779 61.365 62.100 0.074 0.000 0.968 765 T CB 0.869 69.760 68.868 0.038 0.000 1.135 765 T HN 0.530 nan 8.240 nan 0.000 0.562 766 L N 0.099 121.362 121.223 0.067 0.000 2.043 766 L HA 0.067 4.405 4.340 -0.003 0.000 0.212 766 L C 1.818 178.705 176.870 0.029 0.000 1.075 766 L CA 1.784 56.657 54.840 0.056 0.000 0.752 766 L CB -0.772 41.278 42.059 -0.015 0.000 0.891 766 L HN 0.692 nan 8.230 nan 0.000 0.432 767 L N -1.221 119.999 121.223 -0.006 0.000 2.685 767 L HA 0.134 4.472 4.340 -0.003 0.000 0.233 767 L C 0.218 177.071 176.870 -0.028 0.000 1.173 767 L CA 0.067 54.847 54.840 -0.100 0.000 0.961 767 L CB -0.721 41.292 42.059 -0.077 0.000 1.217 767 L HN 0.485 nan 8.230 nan 0.000 0.478 768 H N -1.567 117.499 119.070 -0.006 0.000 3.049 768 H HA -0.153 4.401 4.556 -0.003 0.000 0.250 768 H C 1.088 176.389 175.328 -0.044 0.000 1.219 768 H CA -0.038 56.002 56.048 -0.013 0.000 1.117 768 H CB -0.729 29.027 29.762 -0.011 0.000 1.251 768 H HN 0.411 nan 8.280 nan 0.000 0.338 769 R N 1.679 122.217 120.500 0.063 0.000 2.694 769 R HA 0.368 4.706 4.340 -0.003 0.000 0.268 769 R C 0.319 176.581 176.300 -0.063 0.000 1.061 769 R CA -0.058 56.026 56.100 -0.027 0.000 1.133 769 R CB 0.783 31.061 30.300 -0.036 0.000 1.020 769 R HN 0.286 nan 8.270 nan 0.000 0.475 770 R N 1.935 122.345 120.500 -0.150 0.000 2.795 770 R HA 0.396 4.734 4.340 -0.003 0.000 0.275 770 R C -1.374 174.783 176.300 -0.237 0.000 0.981 770 R CA -0.811 55.152 56.100 -0.228 0.000 0.917 770 R CB 1.510 31.546 30.300 -0.440 0.000 1.202 770 R HN 0.642 nan 8.270 nan 0.000 0.469 771 R N 3.369 123.737 120.500 -0.220 0.000 2.510 771 R HA 0.231 4.569 4.340 -0.003 0.000 0.294 771 R C -1.641 174.576 176.300 -0.137 0.000 1.056 771 R CA -0.522 55.493 56.100 -0.141 0.000 0.918 771 R CB 0.931 31.194 30.300 -0.062 0.000 1.187 771 R HN 0.576 nan 8.270 nan 0.000 0.437 772 Y N 4.151 124.467 120.300 0.026 0.000 2.359 772 Y HA 0.232 4.780 4.550 -0.003 0.000 0.330 772 Y C 0.485 176.394 175.900 0.017 0.000 1.143 772 Y CA -0.171 57.965 58.100 0.061 0.000 1.318 772 Y CB 1.079 39.555 38.460 0.028 0.000 1.234 772 Y HN 0.395 nan 8.280 nan 0.000 0.522 773 L N 6.403 127.722 121.223 0.159 0.000 2.637 773 L HA 0.245 4.583 4.340 -0.003 0.000 0.241 773 L C -1.692 175.207 176.870 0.050 0.000 1.398 773 L CA -1.387 53.484 54.840 0.052 0.000 0.895 773 L CB 0.970 43.027 42.059 -0.004 0.000 1.183 773 L HN 0.524 nan 8.230 nan 0.000 0.497 774 P HA -0.166 nan 4.420 nan 0.000 0.219 774 P C 0.479 177.786 177.300 0.012 0.000 1.146 774 P CA 1.137 64.260 63.100 0.037 0.000 0.808 774 P CB 0.437 32.153 31.700 0.027 0.000 0.779 775 D N -0.525 119.873 120.400 -0.005 0.000 2.371 775 D HA -0.054 4.584 4.640 -0.003 0.000 0.221 775 D C 1.722 178.012 176.300 -0.016 0.000 0.986 775 D CA 0.223 54.216 54.000 -0.011 0.000 0.899 775 D CB -0.727 40.058 40.800 -0.025 0.000 0.902 775 D HN 0.151 nan 8.370 nan 0.000 0.530 776 I N 0.790 121.349 120.570 -0.018 0.000 2.567 776 I HA -0.200 3.968 4.170 -0.003 0.000 0.257 776 I C 1.821 177.927 176.117 -0.019 0.000 1.184 776 I CA 1.259 62.544 61.300 -0.026 0.000 1.451 776 I CB -0.114 37.868 38.000 -0.029 0.000 1.089 776 I HN -0.012 nan 8.210 nan 0.000 0.441 777 T N -3.400 111.149 114.554 -0.007 0.000 3.069 777 T HA 0.188 4.536 4.350 -0.003 0.000 0.252 777 T C 0.979 175.683 174.700 0.005 0.000 1.053 777 T CA 0.172 62.270 62.100 -0.002 0.000 0.964 777 T CB -0.473 68.396 68.868 0.002 0.000 1.005 777 T HN 0.224 nan 8.240 nan 0.000 0.532 778 S N 1.017 116.720 115.700 0.006 0.000 2.558 778 S HA 0.187 4.655 4.470 -0.003 0.000 0.288 778 S C 0.973 175.588 174.600 0.024 0.000 1.318 778 S CA -0.508 57.701 58.200 0.015 0.000 1.056 778 S CB 0.529 63.739 63.200 0.016 0.000 0.853 778 S HN 0.354 nan 8.310 nan 0.000 0.505 779 R N 2.394 122.914 120.500 0.033 0.000 2.334 779 R HA 0.264 4.602 4.340 -0.003 0.000 0.220 779 R C 0.248 176.590 176.300 0.068 0.000 0.917 779 R CA 0.003 56.132 56.100 0.047 0.000 1.073 779 R CB -0.264 30.059 30.300 0.039 0.000 1.056 779 R HN 0.530 nan 8.270 nan 0.000 0.506 780 N N 0.400 119.139 118.700 0.065 0.000 2.426 780 N HA -0.034 4.704 4.740 -0.003 0.000 0.257 780 N C 0.330 175.906 175.510 0.110 0.000 1.002 780 N CA -0.126 52.977 53.050 0.089 0.000 0.942 780 N CB 0.498 39.025 38.487 0.066 0.000 1.112 780 N HN 0.004 nan 8.380 nan 0.000 0.499 781 F N 5.322 125.282 119.950 0.017 0.000 2.091 781 F HA -0.256 4.269 4.527 -0.003 0.000 0.299 781 F C 1.706 177.525 175.800 0.031 0.000 1.103 781 F CA 1.694 59.705 58.000 0.019 0.000 1.228 781 F CB 0.095 39.098 39.000 0.005 0.000 0.984 781 F HN 0.536 nan 8.300 nan 0.000 0.477 782 N N 0.352 119.116 118.700 0.107 0.000 2.084 782 N HA -0.157 4.581 4.740 -0.003 0.000 0.190 782 N C 2.029 177.540 175.510 0.000 0.000 1.030 782 N CA 1.821 54.882 53.050 0.019 0.000 0.849 782 N CB -0.787 37.748 38.487 0.080 0.000 1.012 782 N HN 0.260 nan 8.380 nan 0.000 0.423 783 V N 1.554 121.493 119.914 0.042 0.000 2.358 783 V HA -0.161 3.957 4.120 -0.003 0.000 0.246 783 V C 2.566 178.682 176.094 0.036 0.000 1.047 783 V CA 1.402 63.748 62.300 0.076 0.000 1.035 783 V CB -0.455 31.405 31.823 0.063 0.000 0.658 783 V HN 0.284 nan 8.190 nan 0.000 0.452 784 R N 0.015 120.493 120.500 -0.037 0.000 2.075 784 R HA -0.127 4.211 4.340 -0.003 0.000 0.232 784 R C 2.475 178.707 176.300 -0.113 0.000 1.126 784 R CA 1.731 57.788 56.100 -0.072 0.000 0.963 784 R CB -0.250 30.000 30.300 -0.083 0.000 0.858 784 R HN 0.488 nan 8.270 nan 0.000 0.435 785 S N 0.417 115.970 115.700 -0.244 0.000 2.382 785 S HA -0.146 4.322 4.470 -0.003 0.000 0.228 785 S C 1.456 176.069 174.600 0.022 0.000 1.027 785 S CA 1.259 59.315 58.200 -0.240 0.000 0.991 785 S CB -0.367 62.530 63.200 -0.504 0.000 0.823 785 S HN 0.407 nan 8.310 nan 0.000 0.469 786 F N 2.013 121.897 119.950 -0.110 0.000 2.134 786 F HA -0.201 4.324 4.527 -0.003 0.000 0.299 786 F C 2.462 178.244 175.800 -0.030 0.000 1.097 786 F CA 0.735 58.709 58.000 -0.043 0.000 1.264 786 F CB -0.227 38.759 39.000 -0.024 0.000 1.001 786 F HN 0.265 nan 8.300 nan 0.000 0.479 787 A N 0.201 123.036 122.820 0.025 0.000 1.933 787 A HA -0.209 4.109 4.320 -0.003 0.000 0.218 787 A C 1.907 179.468 177.584 -0.039 0.000 1.175 787 A CA 1.769 53.752 52.037 -0.090 0.000 0.628 787 A CB -0.719 18.238 19.000 -0.071 0.000 0.814 787 A HN 0.543 nan 8.150 nan 0.000 0.444 788 E N -0.512 119.682 120.200 -0.010 0.000 2.106 788 E HA -0.147 4.201 4.350 -0.003 0.000 0.192 788 E C 2.298 178.915 176.600 0.027 0.000 0.984 788 E CA 0.882 57.275 56.400 -0.013 0.000 0.806 788 E CB -0.143 29.539 29.700 -0.029 0.000 0.750 788 E HN 0.528 nan 8.360 nan 0.000 0.458 789 R N 0.142 120.695 120.500 0.089 0.000 2.092 789 R HA -0.031 4.307 4.340 -0.003 0.000 0.231 789 R C 2.326 178.697 176.300 0.119 0.000 1.119 789 R CA 1.095 57.279 56.100 0.139 0.000 0.970 789 R CB -0.162 30.269 30.300 0.219 0.000 0.864 789 R HN 0.218 nan 8.270 nan 0.000 0.440 790 M N -0.050 119.590 119.600 0.066 0.000 2.175 790 M HA -0.100 4.378 4.480 -0.003 0.000 0.264 790 M C 2.473 178.779 176.300 0.011 0.000 1.063 790 M CA 1.566 56.870 55.300 0.006 0.000 1.119 790 M CB -0.236 32.290 32.600 -0.123 0.000 1.377 790 M HN 0.217 nan 8.290 nan 0.000 0.415 791 A N 0.248 123.064 122.820 -0.006 0.000 1.933 791 A HA -0.144 4.174 4.320 -0.003 0.000 0.218 791 A C 2.092 179.677 177.584 0.001 0.000 1.175 791 A CA 1.489 53.513 52.037 -0.023 0.000 0.628 791 A CB -0.514 18.450 19.000 -0.060 0.000 0.814 791 A HN 0.461 nan 8.150 nan 0.000 0.444 792 M N -0.841 118.775 119.600 0.028 0.000 2.156 792 M HA -0.078 4.400 4.480 -0.003 0.000 0.264 792 M C 2.204 178.622 176.300 0.198 0.000 1.067 792 M CA 1.485 56.839 55.300 0.090 0.000 1.131 792 M CB -0.382 32.282 32.600 0.105 0.000 1.368 792 M HN 0.613 nan 8.290 nan 0.000 0.416 793 N N -0.220 118.572 118.700 0.154 0.000 2.251 793 N HA -0.098 4.640 4.740 -0.003 0.000 0.181 793 N C 1.384 176.963 175.510 0.116 0.000 1.019 793 N CA 1.459 54.602 53.050 0.155 0.000 0.862 793 N CB 0.102 38.690 38.487 0.168 0.000 0.992 793 N HN 0.187 nan 8.380 nan 0.000 0.429 794 T N 1.713 116.318 114.554 0.086 0.000 2.699 794 T HA -0.061 4.287 4.350 -0.003 0.000 0.268 794 T C -1.015 173.724 174.700 0.065 0.000 1.036 794 T CA 1.302 63.436 62.100 0.057 0.000 1.147 794 T CB -0.997 67.887 68.868 0.027 0.000 0.862 794 T HN 0.392 nan 8.240 nan 0.000 0.446 795 P HA 0.080 nan 4.420 nan 0.000 0.220 795 P C 1.228 178.569 177.300 0.067 0.000 1.148 795 P CA 0.777 63.939 63.100 0.103 0.000 0.803 795 P CB -0.096 31.717 31.700 0.187 0.000 0.782 796 I N -1.064 119.549 120.570 0.072 0.000 2.260 796 I HA -0.182 3.986 4.170 -0.003 0.000 0.237 796 I C 2.658 178.778 176.117 0.005 0.000 1.075 796 I CA 1.183 62.496 61.300 0.021 0.000 1.376 796 I CB -0.708 37.313 38.000 0.036 0.000 1.107 796 I HN -0.093 nan 8.210 nan 0.000 0.420 797 Q N 1.109 120.926 119.800 0.028 0.000 2.124 797 Q HA -0.175 4.163 4.340 -0.003 0.000 0.202 797 Q C 2.159 178.163 176.000 0.006 0.000 0.977 797 Q CA 1.981 57.792 55.803 0.014 0.000 0.850 797 Q CB -0.250 28.507 28.738 0.031 0.000 0.901 797 Q HN 0.579 nan 8.270 nan 0.000 0.429 798 G N -0.431 108.378 108.800 0.016 0.000 2.402 798 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.216 798 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.216 798 G C 1.473 176.372 174.900 -0.002 0.000 1.162 798 G CA 0.848 45.956 45.100 0.013 0.000 0.777 798 G HN 0.339 nan 8.290 nan 0.000 0.539 799 S N 0.955 116.648 115.700 -0.011 0.000 2.383 799 S HA 0.040 4.508 4.470 -0.003 0.000 0.227 799 S C 2.734 177.286 174.600 -0.079 0.000 1.026 799 S CA 1.042 59.220 58.200 -0.038 0.000 0.981 799 S CB -0.264 62.914 63.200 -0.038 0.000 0.818 799 S HN 0.567 nan 8.310 nan 0.000 0.472 800 A N 1.397 124.166 122.820 -0.086 0.000 1.969 800 A HA 0.156 4.474 4.320 -0.003 0.000 0.218 800 A C 2.293 179.825 177.584 -0.086 0.000 1.169 800 A CA 1.555 53.513 52.037 -0.132 0.000 0.635 800 A CB -0.853 18.080 19.000 -0.112 0.000 0.810 800 A HN 0.501 nan 8.150 nan 0.000 0.445 801 A N 0.128 122.932 122.820 -0.027 0.000 1.898 801 A HA -0.130 4.188 4.320 -0.003 0.000 0.216 801 A C 1.762 179.347 177.584 0.001 0.000 1.181 801 A CA 1.726 53.772 52.037 0.015 0.000 0.620 801 A CB -0.521 18.507 19.000 0.046 0.000 0.819 801 A HN 0.432 nan 8.150 nan 0.000 0.442 802 D N 0.326 120.716 120.400 -0.017 0.000 2.104 802 D HA -0.155 4.483 4.640 -0.003 0.000 0.194 802 D C 1.860 178.137 176.300 -0.040 0.000 0.994 802 D CA 1.385 55.371 54.000 -0.023 0.000 0.830 802 D CB -0.413 40.367 40.800 -0.034 0.000 0.959 802 D HN 0.528 nan 8.370 nan 0.000 0.452 803 I N 0.662 121.185 120.570 -0.080 0.000 2.127 803 I HA -0.225 3.943 4.170 -0.003 0.000 0.241 803 I C 2.580 178.680 176.117 -0.028 0.000 1.075 803 I CA 0.764 62.004 61.300 -0.101 0.000 1.334 803 I CB -0.159 37.702 38.000 -0.230 0.000 1.040 803 I HN -0.038 nan 8.210 nan 0.000 0.405 804 I N 0.724 121.289 120.570 -0.008 0.000 2.493 804 I HA -0.272 3.896 4.170 -0.003 0.000 0.254 804 I C 2.423 178.581 176.117 0.068 0.000 1.160 804 I CA 1.474 62.851 61.300 0.129 0.000 1.445 804 I CB -0.104 38.007 38.000 0.185 0.000 1.086 804 I HN 0.150 nan 8.210 nan 0.000 0.433 805 K N 0.527 120.942 120.400 0.026 0.000 2.057 805 K HA -0.233 4.085 4.320 -0.003 0.000 0.206 805 K C 2.157 178.758 176.600 0.001 0.000 1.050 805 K CA 1.394 57.685 56.287 0.005 0.000 0.935 805 K CB -0.124 32.378 32.500 0.004 0.000 0.715 805 K HN 0.247 nan 8.250 nan 0.000 0.439 806 K N 0.912 121.313 120.400 0.001 0.000 2.097 806 K HA -0.089 4.229 4.320 -0.003 0.000 0.205 806 K C 2.080 178.684 176.600 0.007 0.000 1.050 806 K CA 1.076 57.360 56.287 -0.005 0.000 0.938 806 K CB -0.052 32.438 32.500 -0.016 0.000 0.718 806 K HN 0.101 nan 8.250 nan 0.000 0.442 807 A N 1.238 124.080 122.820 0.037 0.000 1.908 807 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 807 A C 2.111 179.705 177.584 0.016 0.000 1.181 807 A CA 1.793 53.861 52.037 0.050 0.000 0.627 807 A CB -0.489 18.589 19.000 0.131 0.000 0.818 807 A HN 0.357 nan 8.150 nan 0.000 0.445 808 M N -0.783 118.823 119.600 0.010 0.000 2.117 808 M HA -0.097 4.381 4.480 -0.003 0.000 0.262 808 M C 2.071 178.359 176.300 -0.021 0.000 1.065 808 M CA 1.537 56.828 55.300 -0.014 0.000 1.114 808 M CB -0.507 32.075 32.600 -0.031 0.000 1.361 808 M HN 0.399 nan 8.290 nan 0.000 0.408 809 I N 0.092 120.651 120.570 -0.019 0.000 2.202 809 I HA -0.292 3.877 4.170 -0.003 0.000 0.242 809 I C 1.858 177.960 176.117 -0.024 0.000 1.091 809 I CA 1.132 62.419 61.300 -0.023 0.000 1.368 809 I CB -0.593 37.393 38.000 -0.022 0.000 1.058 809 I HN 0.245 nan 8.210 nan 0.000 0.410 810 D N 0.744 121.132 120.400 -0.020 0.000 2.117 810 D HA -0.174 4.464 4.640 -0.003 0.000 0.197 810 D C 2.007 178.288 176.300 -0.033 0.000 0.987 810 D CA 1.110 55.096 54.000 -0.025 0.000 0.829 810 D CB -0.337 40.452 40.800 -0.019 0.000 0.961 810 D HN 0.163 nan 8.370 nan 0.000 0.460 811 L N 1.178 122.381 121.223 -0.033 0.000 2.017 811 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 811 L C 1.581 178.423 176.870 -0.047 0.000 1.073 811 L CA 1.729 56.541 54.840 -0.047 0.000 0.745 811 L CB -0.777 41.254 42.059 -0.046 0.000 0.894 811 L HN -0.132 nan 8.230 nan 0.000 0.432 812 N N -0.167 118.513 118.700 -0.034 0.000 2.223 812 N HA -0.116 4.622 4.740 -0.003 0.000 0.185 812 N C 1.786 177.277 175.510 -0.032 0.000 1.016 812 N CA 1.424 54.457 53.050 -0.027 0.000 0.863 812 N CB -0.380 38.096 38.487 -0.019 0.000 0.983 812 N HN 0.554 nan 8.380 nan 0.000 0.429 813 A N 0.736 123.536 122.820 -0.034 0.000 1.898 813 A HA -0.068 4.250 4.320 -0.003 0.000 0.216 813 A C 2.159 179.718 177.584 -0.042 0.000 1.181 813 A CA 1.009 53.025 52.037 -0.035 0.000 0.620 813 A CB -0.183 18.798 19.000 -0.033 0.000 0.819 813 A HN 0.090 nan 8.150 nan 0.000 0.442 814 R N -0.295 120.175 120.500 -0.049 0.000 2.075 814 R HA 0.005 4.343 4.340 -0.003 0.000 0.232 814 R C 2.073 178.331 176.300 -0.070 0.000 1.126 814 R CA 1.121 57.184 56.100 -0.061 0.000 0.963 814 R CB -0.995 29.263 30.300 -0.070 0.000 0.858 814 R HN 0.586 nan 8.270 nan 0.000 0.435 815 L N 0.724 121.904 121.223 -0.073 0.000 2.083 815 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 815 L C 2.688 179.522 176.870 -0.060 0.000 1.083 815 L CA 1.419 56.211 54.840 -0.080 0.000 0.752 815 L CB -0.415 41.601 42.059 -0.071 0.000 0.899 815 L HN 0.175 nan 8.230 nan 0.000 0.433 816 K N 0.488 120.862 120.400 -0.044 0.000 2.057 816 K HA -0.172 4.146 4.320 -0.003 0.000 0.206 816 K C 1.914 178.491 176.600 -0.039 0.000 1.050 816 K CA 1.311 57.578 56.287 -0.034 0.000 0.935 816 K CB 0.058 32.542 32.500 -0.027 0.000 0.715 816 K HN 0.326 nan 8.250 nan 0.000 0.439 817 E N 0.329 120.503 120.200 -0.043 0.000 2.110 817 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 817 E C 1.527 178.097 176.600 -0.049 0.000 0.988 817 E CA 0.901 57.276 56.400 -0.043 0.000 0.804 817 E CB 0.092 29.766 29.700 -0.043 0.000 0.745 817 E HN 0.315 nan 8.360 nan 0.000 0.458 818 E N 0.398 120.562 120.200 -0.061 0.000 2.489 818 E HA 0.011 4.359 4.350 -0.003 0.000 0.193 818 E C 0.028 176.586 176.600 -0.069 0.000 1.057 818 E CA 0.039 56.397 56.400 -0.071 0.000 0.866 818 E CB 0.204 29.849 29.700 -0.092 0.000 0.916 818 E HN 0.044 nan 8.360 nan 0.000 0.500 819 R N -0.074 120.391 120.500 -0.058 0.000 3.516 819 R HA -0.172 4.166 4.340 -0.003 0.000 0.271 819 R C -0.366 175.895 176.300 -0.065 0.000 1.098 819 R CA 0.264 56.334 56.100 -0.049 0.000 0.732 819 R CB -2.516 27.760 30.300 -0.041 0.000 1.152 819 R HN 0.153 nan 8.270 nan 0.000 0.455 820 L N -0.025 121.145 121.223 -0.088 0.000 2.418 820 L HA 0.115 4.453 4.340 -0.003 0.000 0.265 820 L C 1.753 178.559 176.870 -0.107 0.000 1.143 820 L CA -0.113 54.650 54.840 -0.130 0.000 0.809 820 L CB 0.819 42.774 42.059 -0.174 0.000 1.124 820 L HN 0.264 nan 8.230 nan 0.000 0.456 821 Q N 1.563 121.270 119.800 -0.155 0.000 2.424 821 Q HA 0.145 4.483 4.340 -0.003 0.000 0.204 821 Q C 0.537 176.439 176.000 -0.163 0.000 0.933 821 Q CA -0.080 55.671 55.803 -0.088 0.000 0.929 821 Q CB 0.354 29.033 28.738 -0.098 0.000 1.037 821 Q HN 0.772 nan 8.270 nan 0.000 0.511 822 A N 2.275 124.904 122.820 -0.317 0.000 2.520 822 A HA 0.087 4.405 4.320 -0.003 0.000 0.235 822 A C -0.146 177.354 177.584 -0.140 0.000 1.065 822 A CA 0.238 52.056 52.037 -0.365 0.000 0.764 822 A CB -0.076 18.706 19.000 -0.362 0.000 1.002 822 A HN 0.426 nan 8.150 nan 0.000 0.502 823 H N -0.143 118.926 119.070 -0.002 0.000 3.046 823 H HA 0.506 5.060 4.556 -0.003 0.000 0.361 823 H C -1.472 173.872 175.328 0.028 0.000 1.235 823 H CA -1.143 54.920 56.048 0.026 0.000 1.146 823 H CB 0.587 30.396 29.762 0.079 0.000 1.859 823 H HN 0.498 nan 8.280 nan 0.000 0.548 824 L N 1.992 123.337 121.223 0.204 0.000 2.456 824 L HA 0.035 4.374 4.340 -0.003 0.000 0.272 824 L C 0.953 177.930 176.870 0.178 0.000 1.189 824 L CA -0.130 54.785 54.840 0.125 0.000 0.846 824 L CB 0.614 42.705 42.059 0.052 0.000 1.111 824 L HN 0.578 nan 8.230 nan 0.000 0.475 825 L N 3.197 124.487 121.223 0.112 0.000 2.586 825 L HA 0.346 4.684 4.340 -0.003 0.000 0.204 825 L C -0.062 176.870 176.870 0.104 0.000 1.053 825 L CA 0.207 55.109 54.840 0.103 0.000 0.856 825 L CB 0.439 42.517 42.059 0.031 0.000 1.192 825 L HN 0.418 nan 8.230 nan 0.000 0.484 826 L N -0.688 120.552 121.223 0.029 0.000 2.409 826 L HA 0.480 4.818 4.340 -0.003 0.000 0.255 826 L C -1.114 175.748 176.870 -0.014 0.000 1.027 826 L CA -0.542 54.354 54.840 0.093 0.000 0.834 826 L CB 2.290 44.345 42.059 -0.006 0.000 1.426 826 L HN -0.087 nan 8.230 nan 0.000 0.411 827 Q N 1.279 121.054 119.800 -0.042 0.000 2.323 827 Q HA 0.500 4.838 4.340 -0.003 0.000 0.271 827 Q C -1.855 174.120 176.000 -0.042 0.000 1.048 827 Q CA -0.442 55.307 55.803 -0.090 0.000 0.792 827 Q CB 2.731 31.336 28.738 -0.222 0.000 1.280 827 Q HN 0.513 nan 8.270 nan 0.000 0.441 828 V N 6.348 126.237 119.914 -0.041 0.000 2.454 828 V HA 0.227 4.345 4.120 -0.003 0.000 0.255 828 V C 0.144 176.146 176.094 -0.153 0.000 1.009 828 V CA -0.298 61.904 62.300 -0.163 0.000 1.149 828 V CB -0.239 31.601 31.823 0.028 0.000 1.418 828 V HN 0.930 nan 8.190 nan 0.000 0.567 829 H N 1.694 120.830 119.070 0.111 0.000 4.905 829 H HA -0.210 4.344 4.556 -0.003 0.000 0.065 829 H C 1.265 176.656 175.328 0.105 0.000 0.584 829 H CA 2.242 58.347 56.048 0.094 0.000 0.984 829 H CB -0.925 28.891 29.762 0.089 0.000 0.446 829 H HN 0.822 nan 8.280 nan 0.000 0.786 830 D N 1.785 122.333 120.400 0.247 0.000 2.563 830 D HA 0.183 4.821 4.640 -0.003 0.000 0.237 830 D C 0.264 176.720 176.300 0.259 0.000 1.282 830 D CA 0.450 54.615 54.000 0.274 0.000 0.816 830 D CB 0.439 41.376 40.800 0.228 0.000 1.066 830 D HN 0.745 nan 8.370 nan 0.000 0.501 831 E N 0.026 120.323 120.200 0.162 0.000 2.383 831 E HA 0.604 4.952 4.350 -0.003 0.000 0.275 831 E C -1.205 175.432 176.600 0.062 0.000 0.918 831 E CA -1.083 55.375 56.400 0.097 0.000 0.764 831 E CB 2.037 31.804 29.700 0.112 0.000 1.252 831 E HN -0.054 nan 8.360 nan 0.000 0.449 832 L N 2.189 123.433 121.223 0.036 0.000 2.362 832 L HA 0.544 4.882 4.340 -0.003 0.000 0.275 832 L C -1.031 175.864 176.870 0.042 0.000 0.998 832 L CA -1.174 53.681 54.840 0.025 0.000 0.820 832 L CB 1.437 43.505 42.059 0.016 0.000 1.270 832 L HN 0.545 nan 8.230 nan 0.000 0.415 833 I N 3.908 124.476 120.570 -0.003 0.000 2.406 833 I HA 0.517 4.685 4.170 -0.003 0.000 0.290 833 I C -0.458 175.653 176.117 -0.011 0.000 0.999 833 I CA -0.038 61.233 61.300 -0.048 0.000 1.124 833 I CB 1.727 39.555 38.000 -0.288 0.000 1.289 833 I HN 0.297 nan 8.210 nan 0.000 0.441 834 L N 5.388 126.648 121.223 0.062 0.000 2.257 834 L HA 0.735 5.073 4.340 -0.003 0.000 0.257 834 L C -0.361 176.538 176.870 0.049 0.000 1.033 834 L CA -0.653 54.218 54.840 0.052 0.000 0.835 834 L CB 1.673 43.745 42.059 0.022 0.000 1.398 834 L HN 0.687 nan 8.230 nan 0.000 0.429 835 E N 0.297 120.490 120.200 -0.012 0.000 2.317 835 E HA 0.933 5.281 4.350 -0.003 0.000 0.270 835 E C -1.499 175.014 176.600 -0.145 0.000 0.885 835 E CA -1.109 55.317 56.400 0.043 0.000 0.760 835 E CB 2.631 32.440 29.700 0.181 0.000 1.227 835 E HN 0.731 nan 8.360 nan 0.000 0.434 836 A N 2.161 124.840 122.820 -0.235 0.000 2.566 836 A HA 0.594 4.912 4.320 -0.003 0.000 0.290 836 A C -2.979 173.927 177.584 -1.129 0.000 1.071 836 A CA -1.422 50.070 52.037 -0.909 0.000 0.658 836 A CB 1.156 19.772 19.000 -0.639 0.000 1.285 836 A HN 0.501 nan 8.150 nan 0.000 0.427 837 P HA 0.092 nan 4.420 nan 0.000 0.266 837 P C 0.491 177.487 177.300 -0.506 0.000 1.195 837 P CA 0.115 62.549 63.100 -1.110 0.000 0.768 837 P CB 0.540 31.763 31.700 -0.794 0.000 0.838 838 K N 2.236 122.482 120.400 -0.257 0.000 2.211 838 K HA -0.208 4.110 4.320 -0.003 0.000 0.204 838 K C 0.705 177.194 176.600 -0.185 0.000 1.047 838 K CA 1.751 57.945 56.287 -0.154 0.000 0.935 838 K CB -0.428 32.053 32.500 -0.033 0.000 0.728 838 K HN 0.285 nan 8.250 nan 0.000 0.452 839 E N 1.269 121.356 120.200 -0.189 0.000 2.478 839 E HA -0.072 4.276 4.350 -0.003 0.000 0.198 839 E C 0.928 177.401 176.600 -0.212 0.000 1.046 839 E CA 0.799 57.100 56.400 -0.164 0.000 0.870 839 E CB 0.156 29.777 29.700 -0.131 0.000 0.818 839 E HN 0.506 nan 8.360 nan 0.000 0.527 840 E N -0.430 119.594 120.200 -0.293 0.000 2.476 840 E HA 0.073 4.421 4.350 -0.003 0.000 0.199 840 E C 1.267 177.651 176.600 -0.360 0.000 1.021 840 E CA -0.150 56.057 56.400 -0.322 0.000 0.907 840 E CB 0.194 29.659 29.700 -0.391 0.000 0.974 840 E HN 0.199 nan 8.360 nan 0.000 0.489 841 M N 0.826 120.200 119.600 -0.376 0.000 2.080 841 M HA -0.188 4.290 4.480 -0.003 0.000 0.260 841 M C 1.833 177.926 176.300 -0.346 0.000 1.068 841 M CA 1.674 56.690 55.300 -0.474 0.000 1.109 841 M CB -0.862 31.300 32.600 -0.731 0.000 1.342 841 M HN 0.139 nan 8.290 nan 0.000 0.405 842 E N -0.450 119.611 120.200 -0.232 0.000 2.085 842 E HA -0.188 4.160 4.350 -0.003 0.000 0.194 842 E C 2.237 178.737 176.600 -0.166 0.000 0.994 842 E CA 0.951 57.270 56.400 -0.134 0.000 0.801 842 E CB -0.168 29.482 29.700 -0.084 0.000 0.743 842 E HN 0.495 nan 8.360 nan 0.000 0.453 843 R N 0.418 120.793 120.500 -0.209 0.000 2.092 843 R HA -0.059 4.279 4.340 -0.003 0.000 0.231 843 R C 2.517 178.638 176.300 -0.298 0.000 1.119 843 R CA 0.770 56.739 56.100 -0.218 0.000 0.970 843 R CB -0.256 29.919 30.300 -0.209 0.000 0.864 843 R HN 0.210 nan 8.270 nan 0.000 0.440 844 L N -0.183 120.783 121.223 -0.430 0.000 2.141 844 L HA -0.198 4.140 4.340 -0.003 0.000 0.209 844 L C 2.525 179.033 176.870 -0.604 0.000 1.094 844 L CA 0.778 55.214 54.840 -0.675 0.000 0.763 844 L CB -0.470 40.894 42.059 -1.158 0.000 0.908 844 L HN 0.298 nan 8.230 nan 0.000 0.437 845 C N -0.200 118.890 119.300 -0.350 0.000 2.410 845 C HA -0.143 4.315 4.460 -0.003 0.000 0.281 845 C C 2.909 177.633 174.990 -0.443 0.000 1.318 845 C CA 0.887 59.714 59.018 -0.319 0.000 1.776 845 C CB -0.998 26.719 27.740 -0.038 0.000 1.942 845 C HN 0.450 nan 8.230 nan 0.000 0.508 846 R N -0.821 119.515 120.500 -0.272 0.000 2.123 846 R HA 0.091 4.429 4.340 -0.003 0.000 0.209 846 R C 2.050 178.234 176.300 -0.193 0.000 1.078 846 R CA 0.439 56.421 56.100 -0.196 0.000 1.028 846 R CB -0.471 29.753 30.300 -0.126 0.000 0.939 846 R HN 0.323 nan 8.270 nan 0.000 0.463 847 L N 0.904 121.996 121.223 -0.219 0.000 2.005 847 L HA -0.097 4.241 4.340 -0.003 0.000 0.207 847 L C 1.989 178.746 176.870 -0.187 0.000 1.072 847 L CA 1.628 56.352 54.840 -0.193 0.000 0.744 847 L CB -0.365 41.568 42.059 -0.210 0.000 0.895 847 L HN -0.106 nan 8.230 nan 0.000 0.433 848 V N 0.538 120.307 119.914 -0.242 0.000 2.255 848 V HA -0.193 3.925 4.120 -0.003 0.000 0.247 848 V C -0.056 175.974 176.094 -0.106 0.000 1.051 848 V CA 2.324 64.528 62.300 -0.161 0.000 1.018 848 V CB -1.956 29.794 31.823 -0.122 0.000 0.641 848 V HN 0.361 nan 8.190 nan 0.000 0.445 849 P HA -0.153 nan 4.420 nan 0.000 0.216 849 P C 1.628 178.888 177.300 -0.068 0.000 1.153 849 P CA 1.426 64.476 63.100 -0.084 0.000 0.848 849 P CB 0.078 31.738 31.700 -0.067 0.000 0.787 850 E N -0.110 120.046 120.200 -0.074 0.000 2.058 850 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 850 E C 1.849 178.426 176.600 -0.039 0.000 0.997 850 E CA 1.340 57.711 56.400 -0.048 0.000 0.801 850 E CB -1.264 28.401 29.700 -0.059 0.000 0.746 850 E HN -0.090 nan 8.360 nan 0.000 0.450 851 V N 0.509 120.390 119.914 -0.055 0.000 2.343 851 V HA -0.283 3.836 4.120 -0.003 0.000 0.247 851 V C 2.463 178.549 176.094 -0.012 0.000 1.051 851 V CA 2.167 64.443 62.300 -0.040 0.000 1.036 851 V CB -0.497 31.293 31.823 -0.056 0.000 0.654 851 V HN 0.351 nan 8.190 nan 0.000 0.451 852 M N -0.716 118.862 119.600 -0.036 0.000 2.175 852 M HA -0.159 4.319 4.480 -0.003 0.000 0.264 852 M C 2.168 178.542 176.300 0.123 0.000 1.063 852 M CA 1.736 57.028 55.300 -0.013 0.000 1.119 852 M CB -0.426 32.000 32.600 -0.290 0.000 1.377 852 M HN 0.337 nan 8.290 nan 0.000 0.415 853 E N -0.178 120.057 120.200 0.058 0.000 2.204 853 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 853 E C 1.645 178.286 176.600 0.069 0.000 0.989 853 E CA 0.681 57.142 56.400 0.103 0.000 0.824 853 E CB 0.115 29.845 29.700 0.050 0.000 0.756 853 E HN 0.436 nan 8.360 nan 0.000 0.477 854 Q N -0.664 119.158 119.800 0.037 0.000 2.280 854 Q HA 0.209 4.547 4.340 -0.003 0.000 0.201 854 Q C 1.644 177.649 176.000 0.009 0.000 0.890 854 Q CA 0.236 56.047 55.803 0.014 0.000 0.947 854 Q CB 0.792 29.529 28.738 -0.001 0.000 1.081 854 Q HN 0.192 nan 8.270 nan 0.000 0.502 855 A N 1.016 123.854 122.820 0.031 0.000 1.917 855 A HA -0.064 4.254 4.320 -0.003 0.000 0.219 855 A C 1.321 178.894 177.584 -0.018 0.000 1.182 855 A CA 1.871 53.917 52.037 0.016 0.000 0.633 855 A CB -0.199 18.833 19.000 0.053 0.000 0.819 855 A HN 0.238 nan 8.150 nan 0.000 0.448 856 V N -5.392 114.500 119.914 -0.037 0.000 3.130 856 V HA 0.734 4.852 4.120 -0.003 0.000 0.310 856 V C -0.649 175.400 176.094 -0.076 0.000 1.158 856 V CA -0.538 61.719 62.300 -0.071 0.000 1.029 856 V CB 1.710 33.464 31.823 -0.116 0.000 1.057 856 V HN 0.021 nan 8.190 nan 0.000 0.436 857 T N 3.847 118.351 114.554 -0.082 0.000 2.772 857 T HA 0.718 5.066 4.350 -0.003 0.000 0.288 857 T C -0.321 174.311 174.700 -0.112 0.000 0.994 857 T CA -0.202 61.858 62.100 -0.067 0.000 0.951 857 T CB 0.670 69.523 68.868 -0.026 0.000 0.933 857 T HN 0.639 nan 8.240 nan 0.000 0.447 858 L N 2.194 123.336 121.223 -0.135 0.000 2.299 858 L HA 0.570 4.908 4.340 -0.003 0.000 0.268 858 L C 1.674 178.600 176.870 0.093 0.000 1.012 858 L CA -1.208 53.515 54.840 -0.195 0.000 0.816 858 L CB 1.161 43.013 42.059 -0.344 0.000 1.355 858 L HN 0.507 nan 8.230 nan 0.000 0.457 859 R N -0.130 120.587 120.500 0.362 0.000 2.280 859 R HA 0.030 4.368 4.340 -0.003 0.000 0.207 859 R C -0.137 176.237 176.300 0.123 0.000 1.043 859 R CA 0.388 56.611 56.100 0.204 0.000 1.006 859 R CB -0.126 30.268 30.300 0.156 0.000 0.885 859 R HN 0.507 nan 8.270 nan 0.000 0.467 860 V N -2.718 117.255 119.914 0.098 0.000 3.040 860 V HA 0.581 4.699 4.120 -0.003 0.000 0.312 860 V C -2.804 173.300 176.094 0.016 0.000 1.115 860 V CA -3.227 59.114 62.300 0.069 0.000 0.998 860 V CB 2.185 34.057 31.823 0.082 0.000 1.042 860 V HN -0.203 nan 8.190 nan 0.000 0.433 861 P HA 0.461 nan 4.420 nan 0.000 0.274 861 P C -0.920 176.365 177.300 -0.025 0.000 1.246 861 P CA -0.315 62.792 63.100 0.013 0.000 0.795 861 P CB 0.491 32.216 31.700 0.042 0.000 1.006 862 L N 1.330 122.551 121.223 -0.002 0.000 2.325 862 L HA 0.516 4.854 4.340 -0.003 0.000 0.278 862 L C 0.401 177.316 176.870 0.075 0.000 1.023 862 L CA -0.643 54.209 54.840 0.021 0.000 0.811 862 L CB 1.487 43.587 42.059 0.068 0.000 1.249 862 L HN 0.296 nan 8.230 nan 0.000 0.431 863 K N 2.254 122.714 120.400 0.100 0.000 2.397 863 K HA 0.669 4.987 4.320 -0.003 0.000 0.253 863 K C -1.771 174.887 176.600 0.097 0.000 0.932 863 K CA -0.551 55.790 56.287 0.089 0.000 0.795 863 K CB 2.271 34.815 32.500 0.074 0.000 1.159 863 K HN 0.324 nan 8.250 nan 0.000 0.424 864 V N 3.734 123.674 119.914 0.044 0.000 2.531 864 V HA 0.297 4.415 4.120 -0.003 0.000 0.301 864 V C -0.757 175.361 176.094 0.041 0.000 1.034 864 V CA -0.920 61.365 62.300 -0.024 0.000 0.865 864 V CB 1.847 33.587 31.823 -0.138 0.000 0.995 864 V HN 0.829 nan 8.190 nan 0.000 0.424 865 D N 2.988 123.380 120.400 -0.014 0.000 2.268 865 D HA 0.645 5.283 4.640 -0.003 0.000 0.249 865 D C -0.965 175.238 176.300 -0.161 0.000 1.008 865 D CA 0.136 54.055 54.000 -0.135 0.000 0.939 865 D CB 2.250 42.958 40.800 -0.153 0.000 1.170 865 D HN 0.594 nan 8.370 nan 0.000 0.468 866 Y N -2.222 117.770 120.300 -0.514 0.000 2.581 866 Y HA 0.608 5.156 4.550 -0.003 0.000 0.337 866 Y C -0.961 174.347 175.900 -0.987 0.000 1.108 866 Y CA -0.960 56.759 58.100 -0.635 0.000 1.033 866 Y CB 1.603 39.808 38.460 -0.425 0.000 1.318 866 Y HN 0.280 nan 8.280 nan 0.000 0.459 867 H N 0.877 119.779 119.070 -0.280 0.000 3.037 867 H HA 0.478 5.032 4.556 -0.003 0.000 0.355 867 H C -1.773 173.435 175.328 -0.200 0.000 1.263 867 H CA -0.965 54.936 56.048 -0.246 0.000 1.129 867 H CB 2.677 32.308 29.762 -0.218 0.000 1.861 867 H HN 0.893 nan 8.280 nan 0.000 0.546 868 Y N -1.363 118.943 120.300 0.011 0.000 2.609 868 Y HA 0.728 5.276 4.550 -0.003 0.000 0.336 868 Y C -0.434 175.524 175.900 0.097 0.000 1.129 868 Y CA -0.737 57.396 58.100 0.055 0.000 1.040 868 Y CB 1.645 40.207 38.460 0.170 0.000 1.310 868 Y HN 0.957 nan 8.280 nan 0.000 0.460 869 G N -0.106 108.876 108.800 0.304 0.000 2.488 869 G HA2 0.376 4.334 3.960 -0.003 0.000 0.301 869 G HA3 0.376 4.334 3.960 -0.003 0.000 0.301 869 G C -0.272 174.768 174.900 0.233 0.000 1.339 869 G CA -0.474 44.750 45.100 0.208 0.000 0.803 869 G HN 1.218 nan 8.290 nan 0.000 0.482 870 S N -1.578 114.236 115.700 0.190 0.000 2.453 870 S HA 0.218 4.686 4.470 -0.003 0.000 0.231 870 S C 1.189 175.906 174.600 0.195 0.000 1.005 870 S CA 1.775 60.083 58.200 0.180 0.000 0.949 870 S CB -0.421 62.864 63.200 0.143 0.000 0.774 870 S HN 1.810 nan 8.310 nan 0.000 0.510 871 T N -4.695 109.997 114.554 0.229 0.000 2.841 871 T HA 0.397 4.745 4.350 -0.003 0.000 0.296 871 T C -0.100 174.824 174.700 0.373 0.000 1.166 871 T CA -0.724 61.547 62.100 0.285 0.000 1.007 871 T CB 0.566 69.599 68.868 0.274 0.000 1.253 871 T HN 0.148 nan 8.240 nan 0.000 0.511 872 W N 0.508 121.929 121.300 0.200 0.000 2.342 872 W HA -0.098 4.561 4.660 -0.003 0.000 0.297 872 W C 1.862 178.455 176.519 0.123 0.000 1.213 872 W CA 0.969 58.402 57.345 0.145 0.000 1.251 872 W CB -1.105 28.431 29.460 0.126 0.000 1.136 872 W HN 0.906 nan 8.180 nan 0.000 0.526 873 Y N 1.561 121.972 120.300 0.184 0.000 2.181 873 Y HA -0.244 4.304 4.550 -0.003 0.000 0.288 873 Y C 2.089 177.996 175.900 0.011 0.000 1.146 873 Y CA 2.600 60.702 58.100 0.004 0.000 1.164 873 Y CB -0.592 37.874 38.460 0.010 0.000 0.982 873 Y HN -0.164 nan 8.280 nan 0.000 0.515 874 D N 0.296 120.794 120.400 0.164 0.000 2.347 874 D HA 0.018 4.657 4.640 -0.003 0.000 0.215 874 D C 0.942 177.227 176.300 -0.025 0.000 0.976 874 D CA 0.918 54.938 54.000 0.033 0.000 0.884 874 D CB -0.207 40.677 40.800 0.139 0.000 0.915 874 D HN 0.365 nan 8.370 nan 0.000 0.526 875 A N 1.743 124.603 122.820 0.067 0.000 3.029 875 A HA 0.123 4.441 4.320 -0.003 0.000 0.251 875 A C 0.649 178.213 177.584 -0.034 0.000 1.749 875 A CA -0.085 52.005 52.037 0.088 0.000 1.386 875 A CB -0.767 18.372 19.000 0.233 0.000 1.043 875 A HN 0.195 nan 8.150 nan 0.000 0.638 876 K N 0.000 120.255 120.400 -0.242 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 876 K CA 0.000 55.936 56.287 -0.584 0.000 0.838 876 K CB 0.000 32.204 32.500 -0.494 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543