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 1njy_1_A DATA FIRST_RESID 297 DATA SEQUENCE AKMAFTLADR VTEEMLADKA ALVVEVVEEN YHDAPIVGIA VVNEHGRFFL DATA SEQUENCE RPETALADPQ FVAWLGDETK KKSMFDSKRA AVALKWKGIE LCGVSFDLLL DATA SEQUENCE AAYLLDPAQG VDDVAAAAKM KQYEAVRPDE AVYGKGAKRA VPDEPVLAEH DATA SEQUENCE LVRKAAAIWE LERPFLDELR RNEQDRLLVE LEQPLSSILA EMEFAGVKVD DATA SEQUENCE TKRLEQMGKE LAEQLGTVEQ RIYELAGQEF NINSPKQLGV ILFEKLQLPV DATA SEQUENCE LKKTKTGYST SADVLEKLAP YHEIVENILH YRQLGKLQST YIEGLLKVVR DATA SEQUENCE PDTKKVHTIF NQALTQTGRL SSTEPNLQNI PIRLEEGRKI RQAFVPSESD DATA SEQUENCE WLIFAADYSQ IELRVLAHIA EDDNLMEAFR RDLDIHTKTA MDIFQVSEDE DATA SEQUENCE VTPNMRRQAK AVNFGIVYGI SDYGLAQNLN ISRKEAAEFI ERYFESFPGV DATA SEQUENCE KRYMENIVQE AKQKGYVTTL LHRRRYLPDI TSRNFNVRSF AERMAMNTPI DATA SEQUENCE QGSAADIIKK AMIDLNARLK EERLQAHLLL QVHDELILEA PKEEMERLCR DATA SEQUENCE LVPEVMEQAV TLRVPLKVDY HYGSTWYDAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 297 A HA 0.000 nan 4.320 nan 0.000 0.244 297 A C 0.000 177.585 177.584 0.002 0.000 1.274 297 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 297 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 298 K N 1.706 122.108 120.400 0.004 0.000 2.606 298 K HA 0.318 4.636 4.320 -0.003 0.000 0.279 298 K C 0.237 176.857 176.600 0.034 0.000 0.961 298 K CA 1.457 57.756 56.287 0.020 0.000 1.002 298 K CB 0.038 32.538 32.500 -0.000 0.000 0.871 298 K HN 1.664 nan 8.250 nan 0.000 0.508 299 M N 1.961 121.612 119.600 0.086 0.000 2.205 299 M HA 0.540 5.018 4.480 -0.003 0.000 0.344 299 M C 0.229 176.613 176.300 0.139 0.000 1.085 299 M CA -0.533 54.836 55.300 0.115 0.000 1.001 299 M CB 1.551 34.241 32.600 0.151 0.000 1.626 299 M HN 0.856 nan 8.290 nan 0.000 0.442 300 A N 5.111 127.956 122.820 0.042 0.000 2.477 300 A HA 0.589 4.907 4.320 -0.003 0.000 0.246 300 A C -0.864 176.744 177.584 0.040 0.000 1.078 300 A CA -0.015 51.986 52.037 -0.059 0.000 0.770 300 A CB -0.266 18.690 19.000 -0.073 0.000 1.011 300 A HN 0.903 nan 8.150 nan 0.000 0.494 301 F N -1.285 118.604 119.950 -0.101 0.000 2.725 301 F HA 0.563 5.087 4.527 -0.005 0.000 0.309 301 F C -0.632 175.099 175.800 -0.114 0.000 1.132 301 F CA -0.835 57.078 58.000 -0.145 0.000 0.957 301 F CB 0.657 39.600 39.000 -0.095 0.000 1.286 301 F HN 0.311 nan 8.300 nan 0.000 0.440 302 T N 3.315 117.917 114.554 0.080 0.000 2.743 302 T HA 0.405 4.753 4.350 -0.003 0.000 0.293 302 T C -0.348 174.564 174.700 0.354 0.000 0.945 302 T CA -0.277 61.879 62.100 0.095 0.000 1.030 302 T CB 0.997 69.906 68.868 0.068 0.000 0.912 302 T HN 0.755 nan 8.240 nan 0.000 0.483 303 L N 3.963 125.357 121.223 0.285 0.000 2.358 303 L HA 0.500 4.838 4.340 -0.003 0.000 0.274 303 L C 0.649 177.672 176.870 0.255 0.000 1.136 303 L CA -0.601 54.480 54.840 0.402 0.000 0.970 303 L CB -0.324 41.924 42.059 0.316 0.000 1.314 303 L HN 0.743 nan 8.230 nan 0.000 0.427 304 A N 2.484 125.448 122.820 0.239 0.000 2.477 304 A HA 0.136 4.454 4.320 -0.003 0.000 0.246 304 A C 0.400 178.020 177.584 0.059 0.000 1.078 304 A CA -0.240 51.873 52.037 0.126 0.000 0.770 304 A CB 0.231 19.286 19.000 0.093 0.000 1.011 304 A HN 0.721 nan 8.150 nan 0.000 0.494 305 D N -0.073 120.346 120.400 0.031 0.000 2.389 305 D HA 0.150 4.788 4.640 -0.003 0.000 0.206 305 D C 0.663 176.944 176.300 -0.031 0.000 1.055 305 D CA 0.709 54.713 54.000 0.007 0.000 0.856 305 D CB 0.308 41.118 40.800 0.017 0.000 0.957 305 D HN 0.597 nan 8.370 nan 0.000 0.509 306 R N 0.022 120.495 120.500 -0.045 0.000 2.680 306 R HA 0.396 4.734 4.340 -0.003 0.000 0.269 306 R C -1.529 174.706 176.300 -0.107 0.000 1.026 306 R CA -0.611 55.446 56.100 -0.071 0.000 0.889 306 R CB 1.767 32.039 30.300 -0.046 0.000 1.241 306 R HN -0.261 nan 8.270 nan 0.000 0.463 307 V N 3.127 122.959 119.914 -0.136 0.000 2.508 307 V HA 0.218 4.336 4.120 -0.003 0.000 0.281 307 V C 0.555 176.562 176.094 -0.146 0.000 1.041 307 V CA 0.030 62.224 62.300 -0.177 0.000 1.016 307 V CB 0.991 32.724 31.823 -0.151 0.000 0.984 307 V HN 0.914 nan 8.190 nan 0.000 0.478 308 T N 0.656 115.089 114.554 -0.202 0.000 2.950 308 T HA 0.429 4.777 4.350 -0.003 0.000 0.288 308 T C 0.794 175.366 174.700 -0.213 0.000 1.035 308 T CA -0.511 61.485 62.100 -0.174 0.000 1.028 308 T CB 1.952 70.729 68.868 -0.152 0.000 1.109 308 T HN 0.507 nan 8.240 nan 0.000 0.514 309 E N 0.834 120.941 120.200 -0.155 0.000 2.118 309 E HA -0.202 4.146 4.350 -0.003 0.000 0.195 309 E C 1.831 178.329 176.600 -0.169 0.000 0.992 309 E CA 2.100 58.416 56.400 -0.140 0.000 0.804 309 E CB -0.370 29.276 29.700 -0.090 0.000 0.741 309 E HN 0.900 nan 8.360 nan 0.000 0.458 310 E N -0.532 119.549 120.200 -0.199 0.000 2.472 310 E HA -0.139 4.209 4.350 -0.003 0.000 0.200 310 E C 1.711 178.197 176.600 -0.191 0.000 1.046 310 E CA 0.773 57.103 56.400 -0.117 0.000 0.871 310 E CB -0.283 29.299 29.700 -0.196 0.000 0.806 310 E HN 0.352 nan 8.360 nan 0.000 0.533 311 M N 0.583 119.862 119.600 -0.534 0.000 2.558 311 M HA 0.109 4.587 4.480 -0.003 0.000 0.255 311 M C 0.919 176.771 176.300 -0.746 0.000 1.113 311 M CA 0.667 55.492 55.300 -0.792 0.000 1.097 311 M CB 0.294 32.392 32.600 -0.836 0.000 1.426 311 M HN 0.121 nan 8.290 nan 0.000 0.488 312 L N 0.084 120.959 121.223 -0.581 0.000 3.034 312 L HA 0.438 4.776 4.340 -0.003 0.000 0.245 312 L C 0.726 177.505 176.870 -0.153 0.000 1.295 312 L CA -0.818 53.558 54.840 -0.773 0.000 1.068 312 L CB -0.558 41.228 42.059 -0.454 0.000 1.426 312 L HN 0.025 nan 8.230 nan 0.000 0.531 313 A N 0.595 123.400 122.820 -0.025 0.000 2.429 313 A HA 0.089 4.407 4.320 -0.003 0.000 0.242 313 A C 0.866 178.641 177.584 0.319 0.000 1.088 313 A CA 0.129 52.252 52.037 0.142 0.000 0.784 313 A CB 0.184 19.194 19.000 0.016 0.000 1.038 313 A HN 0.539 nan 8.150 nan 0.000 0.501 314 D N -1.168 119.370 120.400 0.231 0.000 2.324 314 D HA 0.218 4.856 4.640 -0.003 0.000 0.235 314 D C 0.031 176.445 176.300 0.189 0.000 1.095 314 D CA 0.305 54.431 54.000 0.210 0.000 0.871 314 D CB -0.035 40.839 40.800 0.124 0.000 0.906 314 D HN 0.322 nan 8.370 nan 0.000 0.522 315 K N 0.051 120.598 120.400 0.246 0.000 2.589 315 K HA 0.694 5.012 4.320 -0.003 0.000 0.253 315 K C -1.929 174.901 176.600 0.384 0.000 0.974 315 K CA -0.446 56.012 56.287 0.285 0.000 0.835 315 K CB 1.761 34.422 32.500 0.268 0.000 1.272 315 K HN 0.045 nan 8.250 nan 0.000 0.444 316 A N 2.062 125.145 122.820 0.438 0.000 2.608 316 A HA 0.818 5.136 4.320 -0.003 0.000 0.292 316 A C -1.574 176.259 177.584 0.414 0.000 1.066 316 A CA -0.455 51.799 52.037 0.362 0.000 0.676 316 A CB 1.199 20.387 19.000 0.314 0.000 1.277 316 A HN 0.881 nan 8.150 nan 0.000 0.413 317 A N 0.305 123.331 122.820 0.342 0.000 2.301 317 A HA 0.689 5.007 4.320 -0.003 0.000 0.298 317 A C -0.758 176.967 177.584 0.234 0.000 1.185 317 A CA -0.271 51.967 52.037 0.334 0.000 0.830 317 A CB 0.463 19.674 19.000 0.352 0.000 1.112 317 A HN 1.917 nan 8.150 nan 0.000 0.508 318 L N 3.393 124.750 121.223 0.223 0.000 2.385 318 L HA 0.713 5.051 4.340 -0.003 0.000 0.273 318 L C -1.179 175.784 176.870 0.155 0.000 0.990 318 L CA -0.306 54.665 54.840 0.218 0.000 0.821 318 L CB 2.184 44.398 42.059 0.258 0.000 1.279 318 L HN 0.391 nan 8.230 nan 0.000 0.412 319 V N 5.691 125.686 119.914 0.135 0.000 2.444 319 V HA 0.519 4.637 4.120 -0.003 0.000 0.294 319 V C -0.684 175.468 176.094 0.097 0.000 1.022 319 V CA -0.571 61.788 62.300 0.098 0.000 0.850 319 V CB 1.880 33.739 31.823 0.060 0.000 0.992 319 V HN 0.507 nan 8.190 nan 0.000 0.426 320 V N 4.104 124.069 119.914 0.084 0.000 2.289 320 V HA 0.328 4.446 4.120 -0.003 0.000 0.272 320 V C -0.001 176.124 176.094 0.051 0.000 1.026 320 V CA -0.629 61.714 62.300 0.071 0.000 0.807 320 V CB 1.306 33.170 31.823 0.068 0.000 1.044 320 V HN 0.929 nan 8.190 nan 0.000 0.443 321 E N 3.320 123.555 120.200 0.059 0.000 2.324 321 E HA 0.374 4.722 4.350 -0.003 0.000 0.271 321 E C -0.801 175.815 176.600 0.027 0.000 1.028 321 E CA 0.149 56.585 56.400 0.060 0.000 0.890 321 E CB 1.200 30.963 29.700 0.105 0.000 1.004 321 E HN 0.409 nan 8.360 nan 0.000 0.431 322 V N 6.414 126.334 119.914 0.011 0.000 2.380 322 V HA 0.101 4.219 4.120 -0.003 0.000 0.286 322 V C 0.781 176.848 176.094 -0.045 0.000 1.015 322 V CA -0.565 61.732 62.300 -0.006 0.000 0.834 322 V CB 1.444 33.282 31.823 0.025 0.000 1.009 322 V HN 0.696 nan 8.190 nan 0.000 0.428 323 V N 2.271 122.105 119.914 -0.134 0.000 2.488 323 V HA 0.013 4.131 4.120 -0.003 0.000 0.246 323 V C 1.279 177.286 176.094 -0.144 0.000 1.046 323 V CA 0.959 63.100 62.300 -0.266 0.000 1.053 323 V CB -0.201 31.346 31.823 -0.459 0.000 0.679 323 V HN 0.806 nan 8.190 nan 0.000 0.458 324 E N 0.916 121.064 120.200 -0.087 0.000 2.558 324 E HA -0.065 4.283 4.350 -0.003 0.000 0.255 324 E C 1.185 177.770 176.600 -0.025 0.000 0.968 324 E CA 0.252 56.619 56.400 -0.056 0.000 0.939 324 E CB 0.667 30.336 29.700 -0.052 0.000 0.921 324 E HN 0.522 nan 8.360 nan 0.000 0.477 325 E N 2.035 122.218 120.200 -0.029 0.000 2.070 325 E HA -0.186 4.162 4.350 -0.003 0.000 0.197 325 E C 0.751 177.309 176.600 -0.069 0.000 1.004 325 E CA 0.790 57.180 56.400 -0.017 0.000 0.805 325 E CB 0.095 29.783 29.700 -0.019 0.000 0.744 325 E HN 0.297 nan 8.360 nan 0.000 0.451 326 N N 0.440 119.071 118.700 -0.115 0.000 2.415 326 N HA -0.038 4.700 4.740 -0.003 0.000 0.246 326 N C -0.095 175.289 175.510 -0.209 0.000 1.078 326 N CA -0.046 52.866 53.050 -0.230 0.000 0.942 326 N CB 0.497 38.900 38.487 -0.140 0.000 1.140 326 N HN 0.095 nan 8.380 nan 0.000 0.501 327 Y N 1.461 121.680 120.300 -0.135 0.000 2.529 327 Y HA 0.253 4.801 4.550 -0.003 0.000 0.290 327 Y C 0.359 176.110 175.900 -0.248 0.000 1.177 327 Y CA -0.439 57.559 58.100 -0.170 0.000 1.305 327 Y CB -0.842 37.535 38.460 -0.138 0.000 1.047 327 Y HN 0.382 nan 8.280 nan 0.000 0.522 328 H N 2.877 121.891 119.070 -0.093 0.000 3.026 328 H HA 0.013 4.568 4.556 -0.003 0.000 0.289 328 H C 0.299 175.085 175.328 -0.904 0.000 1.022 328 H CA 0.943 56.767 56.048 -0.372 0.000 1.477 328 H CB 0.385 29.988 29.762 -0.264 0.000 1.510 328 H HN 0.346 nan 8.280 nan 0.000 0.535 329 D N 0.901 120.457 120.400 -1.406 0.000 2.837 329 D HA -0.176 4.462 4.640 -0.003 0.000 0.230 329 D C -0.165 175.916 176.300 -0.365 0.000 1.152 329 D CA 0.888 54.335 54.000 -0.922 0.000 0.736 329 D CB -0.720 39.409 40.800 -1.118 0.000 1.084 329 D HN 0.750 nan 8.370 nan 0.000 0.429 330 A N -0.127 122.559 122.820 -0.223 0.000 2.279 330 A HA 0.710 5.028 4.320 -0.003 0.000 0.303 330 A C -2.184 175.372 177.584 -0.046 0.000 1.108 330 A CA -1.042 50.931 52.037 -0.107 0.000 0.830 330 A CB 0.751 19.715 19.000 -0.059 0.000 1.106 330 A HN 0.079 nan 8.150 nan 0.000 0.493 331 P HA 0.368 nan 4.420 nan 0.000 0.275 331 P C -0.965 176.334 177.300 -0.003 0.000 1.228 331 P CA 0.061 63.153 63.100 -0.014 0.000 0.786 331 P CB 0.498 32.188 31.700 -0.017 0.000 0.927 332 I N 2.541 123.117 120.570 0.009 0.000 2.307 332 I HA 0.058 4.226 4.170 -0.003 0.000 0.289 332 I C 1.414 177.542 176.117 0.017 0.000 1.021 332 I CA -0.511 60.797 61.300 0.014 0.000 1.224 332 I CB 1.450 39.463 38.000 0.022 0.000 1.376 332 I HN 0.196 nan 8.210 nan 0.000 0.470 333 V N 3.081 123.012 119.914 0.028 0.000 3.306 333 V HA 0.473 4.591 4.120 -0.003 0.000 0.264 333 V C 0.720 176.878 176.094 0.107 0.000 1.149 333 V CA 0.692 63.028 62.300 0.060 0.000 1.143 333 V CB -0.579 31.280 31.823 0.061 0.000 0.767 333 V HN 0.818 nan 8.190 nan 0.000 0.476 334 G N -0.707 108.137 108.800 0.073 0.000 2.387 334 G HA2 0.590 4.548 3.960 -0.003 0.000 0.294 334 G HA3 0.590 4.548 3.960 -0.003 0.000 0.294 334 G C -1.777 173.086 174.900 -0.062 0.000 1.509 334 G CA -0.694 44.427 45.100 0.035 0.000 0.806 334 G HN 0.191 nan 8.290 nan 0.000 0.546 335 I N 0.228 120.620 120.570 -0.298 0.000 2.686 335 I HA 0.713 4.881 4.170 -0.003 0.000 0.295 335 I C 0.022 176.018 176.117 -0.201 0.000 1.114 335 I CA -0.999 60.191 61.300 -0.183 0.000 1.038 335 I CB 2.400 40.283 38.000 -0.195 0.000 1.238 335 I HN 0.860 nan 8.210 nan 0.000 0.420 336 A N 5.412 128.228 122.820 -0.006 0.000 2.393 336 A HA 0.883 5.201 4.320 -0.003 0.000 0.306 336 A C -1.423 176.214 177.584 0.088 0.000 1.050 336 A CA -0.527 51.536 52.037 0.044 0.000 0.724 336 A CB 1.803 20.838 19.000 0.059 0.000 1.248 336 A HN 0.384 nan 8.150 nan 0.000 0.424 337 V N 2.212 122.194 119.914 0.114 0.000 2.638 337 V HA 0.597 4.716 4.120 -0.003 0.000 0.306 337 V C -0.729 175.442 176.094 0.128 0.000 1.052 337 V CA -0.522 61.858 62.300 0.132 0.000 0.885 337 V CB 1.797 33.663 31.823 0.071 0.000 0.999 337 V HN 0.727 nan 8.190 nan 0.000 0.424 338 V N 5.274 125.174 119.914 -0.023 0.000 2.531 338 V HA 0.681 4.799 4.120 -0.003 0.000 0.301 338 V C -0.463 175.248 176.094 -0.639 0.000 1.034 338 V CA -0.459 61.683 62.300 -0.264 0.000 0.865 338 V CB 1.933 33.566 31.823 -0.317 0.000 0.995 338 V HN 1.141 nan 8.190 nan 0.000 0.424 339 N N 2.232 120.526 118.700 -0.677 0.000 3.418 339 N HA 0.265 5.003 4.740 -0.003 0.000 0.316 339 N C 0.680 175.840 175.510 -0.584 0.000 1.601 339 N CA -0.343 52.191 53.050 -0.859 0.000 0.805 339 N CB 0.548 38.842 38.487 -0.322 0.000 1.873 339 N HN 0.515 nan 8.380 nan 0.000 0.615 340 E N -1.005 119.009 120.200 -0.310 0.000 2.204 340 E HA -0.208 4.140 4.350 -0.003 0.000 0.195 340 E C 0.441 176.999 176.600 -0.069 0.000 0.990 340 E CA 1.351 57.685 56.400 -0.111 0.000 0.821 340 E CB -0.618 29.023 29.700 -0.098 0.000 0.750 340 E HN 0.708 nan 8.360 nan 0.000 0.477 341 H N 0.275 119.377 119.070 0.053 0.000 2.551 341 H HA 0.312 4.865 4.556 -0.004 0.000 0.266 341 H C 0.878 176.246 175.328 0.066 0.000 0.964 341 H CA -0.250 55.859 56.048 0.103 0.000 1.180 341 H CB 0.833 30.695 29.762 0.168 0.000 1.408 341 H HN 0.358 nan 8.280 nan 0.000 0.563 342 G N 0.156 108.979 108.800 0.038 0.000 2.302 342 G HA2 0.015 3.973 3.960 -0.003 0.000 0.264 342 G HA3 0.015 3.973 3.960 -0.003 0.000 0.264 342 G C -1.581 173.063 174.900 -0.427 0.000 1.335 342 G CA -1.214 43.742 45.100 -0.240 0.000 0.982 342 G HN 0.131 nan 8.290 nan 0.000 0.473 343 R N -0.539 119.564 120.500 -0.661 0.000 2.534 343 R HA 0.700 5.038 4.340 -0.003 0.000 0.301 343 R C -1.460 174.438 176.300 -0.670 0.000 0.961 343 R CA -0.463 55.370 56.100 -0.445 0.000 0.871 343 R CB 1.561 31.773 30.300 -0.147 0.000 1.170 343 R HN 0.313 nan 8.270 nan 0.000 0.446 344 F N 1.749 121.718 119.950 0.031 0.000 2.588 344 F HA 0.501 5.029 4.527 0.002 0.000 0.314 344 F C -0.606 175.230 175.800 0.059 0.000 1.069 344 F CA -1.128 56.913 58.000 0.067 0.000 0.931 344 F CB 1.589 40.577 39.000 -0.020 0.000 1.260 344 F HN 0.341 nan 8.300 nan 0.000 0.465 345 F N 3.529 123.567 119.950 0.147 0.000 2.518 345 F HA 0.776 5.301 4.527 -0.003 0.000 0.323 345 F C -1.865 173.949 175.800 0.024 0.000 1.129 345 F CA -0.855 57.149 58.000 0.007 0.000 0.920 345 F CB 1.024 39.978 39.000 -0.076 0.000 1.160 345 F HN 0.317 nan 8.300 nan 0.000 0.440 346 L N 6.323 127.029 121.223 -0.862 0.000 2.365 346 L HA 0.574 4.912 4.340 -0.003 0.000 0.273 346 L C -0.249 176.094 176.870 -0.878 0.000 1.000 346 L CA -1.080 53.352 54.840 -0.679 0.000 0.819 346 L CB 2.148 43.866 42.059 -0.567 0.000 1.284 346 L HN 0.574 nan 8.230 nan 0.000 0.418 347 R N 3.404 123.617 120.500 -0.479 0.000 2.491 347 R HA 0.132 4.470 4.340 -0.003 0.000 0.283 347 R C -1.472 174.678 176.300 -0.250 0.000 1.072 347 R CA -1.443 54.491 56.100 -0.277 0.000 1.048 347 R CB 0.757 31.016 30.300 -0.069 0.000 0.983 347 R HN 0.398 nan 8.270 nan 0.000 0.450 348 P HA -0.216 nan 4.420 nan 0.000 0.215 348 P C 0.199 177.447 177.300 -0.087 0.000 1.157 348 P CA 1.558 64.586 63.100 -0.121 0.000 0.874 348 P CB 0.312 31.981 31.700 -0.052 0.000 0.790 349 E N -0.226 119.939 120.200 -0.057 0.000 2.097 349 E HA -0.146 4.202 4.350 -0.003 0.000 0.196 349 E C 2.196 178.763 176.600 -0.055 0.000 1.000 349 E CA 1.976 58.355 56.400 -0.036 0.000 0.804 349 E CB -1.651 28.037 29.700 -0.019 0.000 0.740 349 E HN 0.283 nan 8.360 nan 0.000 0.454 350 T N 0.610 115.109 114.554 -0.091 0.000 2.639 350 T HA -0.140 4.208 4.350 -0.003 0.000 0.261 350 T C 2.010 176.614 174.700 -0.159 0.000 1.053 350 T CA 1.537 63.569 62.100 -0.113 0.000 1.158 350 T CB -0.598 68.189 68.868 -0.136 0.000 0.863 350 T HN 0.322 nan 8.240 nan 0.000 0.413 351 A N 1.554 124.205 122.820 -0.283 0.000 1.865 351 A HA -0.023 4.295 4.320 -0.003 0.000 0.217 351 A C 2.251 179.771 177.584 -0.106 0.000 1.191 351 A CA 1.398 53.154 52.037 -0.469 0.000 0.623 351 A CB -1.060 17.396 19.000 -0.906 0.000 0.826 351 A HN 0.503 nan 8.150 nan 0.000 0.444 352 L N -1.082 120.134 121.223 -0.011 0.000 2.549 352 L HA -0.093 4.245 4.340 -0.003 0.000 0.229 352 L C 2.440 179.357 176.870 0.079 0.000 1.158 352 L CA 0.672 55.576 54.840 0.107 0.000 0.842 352 L CB -0.413 41.691 42.059 0.074 0.000 0.952 352 L HN 0.488 nan 8.230 nan 0.000 0.452 353 A N -1.292 121.549 122.820 0.036 0.000 2.303 353 A HA 0.004 4.322 4.320 -0.003 0.000 0.217 353 A C 0.476 178.084 177.584 0.038 0.000 1.205 353 A CA -0.212 51.844 52.037 0.031 0.000 0.875 353 A CB -0.113 18.891 19.000 0.008 0.000 0.910 353 A HN 0.276 nan 8.150 nan 0.000 0.501 354 D N 0.026 120.458 120.400 0.054 0.000 2.325 354 D HA 0.343 4.981 4.640 -0.003 0.000 0.251 354 D C -1.670 174.696 176.300 0.109 0.000 1.196 354 D CA -1.685 52.354 54.000 0.065 0.000 0.866 354 D CB 1.376 42.206 40.800 0.051 0.000 1.101 354 D HN -0.019 nan 8.370 nan 0.000 0.476 355 P HA -0.194 nan 4.420 nan 0.000 0.216 355 P C 1.038 178.386 177.300 0.080 0.000 1.153 355 P CA 1.237 64.376 63.100 0.064 0.000 0.858 355 P CB 0.195 31.918 31.700 0.039 0.000 0.789 356 Q N -2.152 117.699 119.800 0.085 0.000 2.084 356 Q HA -0.177 4.161 4.340 -0.003 0.000 0.202 356 Q C 2.035 178.125 176.000 0.150 0.000 0.978 356 Q CA 1.220 57.077 55.803 0.091 0.000 0.844 356 Q CB -0.607 28.167 28.738 0.059 0.000 0.898 356 Q HN 0.209 nan 8.270 nan 0.000 0.426 357 F N 0.410 120.377 119.950 0.029 0.000 2.113 357 F HA -0.193 4.332 4.527 -0.004 0.000 0.297 357 F C 2.026 177.925 175.800 0.165 0.000 1.103 357 F CA 0.965 59.010 58.000 0.075 0.000 1.248 357 F CB -0.211 38.788 39.000 -0.002 0.000 0.999 357 F HN -0.198 nan 8.300 nan 0.000 0.475 358 V N 0.322 120.321 119.914 0.142 0.000 2.407 358 V HA -0.308 3.810 4.120 -0.003 0.000 0.248 358 V C 2.685 178.765 176.094 -0.025 0.000 1.055 358 V CA 1.735 64.056 62.300 0.035 0.000 1.049 358 V CB -1.542 30.323 31.823 0.069 0.000 0.662 358 V HN 0.459 nan 8.190 nan 0.000 0.455 359 A N -0.935 121.896 122.820 0.019 0.000 1.902 359 A HA -0.273 4.045 4.320 -0.003 0.000 0.217 359 A C 1.948 179.527 177.584 -0.009 0.000 1.181 359 A CA 1.867 53.907 52.037 0.004 0.000 0.623 359 A CB -0.890 18.129 19.000 0.033 0.000 0.818 359 A HN 0.728 nan 8.150 nan 0.000 0.443 360 W N 0.741 121.931 121.300 -0.184 0.000 2.335 360 W HA -0.181 4.478 4.660 -0.003 0.000 0.311 360 W C 1.760 178.114 176.519 -0.276 0.000 1.213 360 W CA 1.951 59.162 57.345 -0.223 0.000 1.274 360 W CB -0.426 28.866 29.460 -0.281 0.000 1.148 360 W HN 0.250 nan 8.180 nan 0.000 0.498 361 L N 0.238 121.262 121.223 -0.331 0.000 2.079 361 L HA -0.148 4.190 4.340 -0.003 0.000 0.210 361 L C 2.465 179.107 176.870 -0.381 0.000 1.081 361 L CA 1.616 56.170 54.840 -0.477 0.000 0.752 361 L CB -1.363 40.504 42.059 -0.319 0.000 0.896 361 L HN 0.274 nan 8.230 nan 0.000 0.433 362 G N -1.936 106.713 108.800 -0.252 0.000 2.985 362 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.209 362 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.209 362 G C 0.226 175.011 174.900 -0.191 0.000 1.165 362 G CA -0.211 44.773 45.100 -0.194 0.000 0.776 362 G HN 0.153 nan 8.290 nan 0.000 0.541 363 D N 0.776 121.033 120.400 -0.238 0.000 2.336 363 D HA 0.076 4.714 4.640 -0.003 0.000 0.249 363 D C 1.100 177.264 176.300 -0.226 0.000 1.213 363 D CA -0.311 53.573 54.000 -0.194 0.000 0.870 363 D CB 1.074 41.774 40.800 -0.166 0.000 1.076 363 D HN 0.320 nan 8.370 nan 0.000 0.483 364 E N 1.782 121.888 120.200 -0.158 0.000 2.338 364 E HA -0.157 4.191 4.350 -0.003 0.000 0.197 364 E C 1.315 177.842 176.600 -0.122 0.000 1.007 364 E CA 1.037 57.352 56.400 -0.142 0.000 0.849 364 E CB 0.336 29.975 29.700 -0.101 0.000 0.774 364 E HN 0.579 nan 8.360 nan 0.000 0.506 365 T N -1.588 112.903 114.554 -0.106 0.000 3.067 365 T HA 0.053 4.401 4.350 -0.003 0.000 0.261 365 T C 0.680 175.335 174.700 -0.076 0.000 1.110 365 T CA -0.080 61.979 62.100 -0.069 0.000 1.113 365 T CB 0.172 69.017 68.868 -0.038 0.000 0.917 365 T HN -0.162 nan 8.240 nan 0.000 0.499 366 K N 2.881 123.186 120.400 -0.157 0.000 2.250 366 K HA 0.329 4.647 4.320 -0.003 0.000 0.280 366 K C -0.291 176.163 176.600 -0.243 0.000 1.098 366 K CA -0.315 55.856 56.287 -0.192 0.000 0.916 366 K CB 0.938 33.161 32.500 -0.461 0.000 1.209 366 K HN 0.211 nan 8.250 nan 0.000 0.461 367 K N 2.623 122.971 120.400 -0.086 0.000 2.298 367 K HA 0.228 4.546 4.320 -0.003 0.000 0.280 367 K C -0.046 176.546 176.600 -0.014 0.000 1.032 367 K CA -0.493 55.761 56.287 -0.055 0.000 0.958 367 K CB 0.665 33.172 32.500 0.012 0.000 0.978 367 K HN 0.252 nan 8.250 nan 0.000 0.472 368 K N 0.560 120.937 120.400 -0.039 0.000 2.316 368 K HA 0.389 4.707 4.320 -0.003 0.000 0.251 368 K C -0.717 175.949 176.600 0.110 0.000 0.934 368 K CA -0.453 55.855 56.287 0.035 0.000 0.802 368 K CB 1.961 34.414 32.500 -0.079 0.000 1.171 368 K HN 0.311 nan 8.250 nan 0.000 0.426 369 S N 2.636 118.457 115.700 0.201 0.000 2.449 369 S HA 0.648 5.116 4.470 -0.003 0.000 0.310 369 S C -0.650 174.082 174.600 0.220 0.000 1.096 369 S CA -0.795 57.571 58.200 0.275 0.000 1.095 369 S CB 0.463 63.861 63.200 0.330 0.000 1.007 369 S HN 0.462 nan 8.310 nan 0.000 0.474 370 M N 1.895 121.585 119.600 0.150 0.000 2.948 370 M HA 0.575 5.054 4.480 -0.003 0.000 0.278 370 M C -1.664 174.680 176.300 0.073 0.000 1.293 370 M CA -0.728 54.635 55.300 0.105 0.000 0.777 370 M CB 1.699 34.322 32.600 0.039 0.000 1.713 370 M HN 0.609 nan 8.290 nan 0.000 0.444 371 F N 1.551 121.466 119.950 -0.057 0.000 2.499 371 F HA 0.362 4.888 4.527 -0.002 0.000 0.333 371 F C -0.390 175.363 175.800 -0.078 0.000 1.138 371 F CA -0.173 57.774 58.000 -0.088 0.000 0.945 371 F CB 0.861 39.827 39.000 -0.057 0.000 1.181 371 F HN 0.705 nan 8.300 nan 0.000 0.435 372 D N 3.421 123.520 120.400 -0.502 0.000 2.828 372 D HA -0.214 4.424 4.640 -0.003 0.000 0.241 372 D C 1.015 177.212 176.300 -0.171 0.000 1.142 372 D CA 1.021 54.829 54.000 -0.319 0.000 0.755 372 D CB -0.684 40.014 40.800 -0.169 0.000 1.014 372 D HN 0.627 nan 8.370 nan 0.000 0.420 373 S N 0.417 116.011 115.700 -0.177 0.000 2.419 373 S HA -0.228 4.240 4.470 -0.003 0.000 0.233 373 S C 1.849 176.346 174.600 -0.172 0.000 1.016 373 S CA 1.366 59.482 58.200 -0.141 0.000 0.974 373 S CB 0.038 63.160 63.200 -0.130 0.000 0.786 373 S HN 0.553 nan 8.310 nan 0.000 0.492 374 K N 1.866 122.153 120.400 -0.187 0.000 2.057 374 K HA -0.103 4.215 4.320 -0.003 0.000 0.207 374 K C 2.509 178.857 176.600 -0.419 0.000 1.049 374 K CA 1.237 57.400 56.287 -0.206 0.000 0.931 374 K CB -0.253 32.177 32.500 -0.115 0.000 0.714 374 K HN 0.449 nan 8.250 nan 0.000 0.440 375 R N 0.189 120.374 120.500 -0.525 0.000 2.083 375 R HA -0.164 4.174 4.340 -0.003 0.000 0.237 375 R C 2.113 178.073 176.300 -0.565 0.000 1.137 375 R CA 1.678 57.222 56.100 -0.927 0.000 0.951 375 R CB -0.447 29.618 30.300 -0.392 0.000 0.851 375 R HN 0.291 nan 8.270 nan 0.000 0.434 376 A N 0.701 123.353 122.820 -0.280 0.000 1.873 376 A HA -0.049 4.269 4.320 -0.003 0.000 0.215 376 A C 2.414 179.905 177.584 -0.156 0.000 1.186 376 A CA 1.590 53.533 52.037 -0.156 0.000 0.616 376 A CB -0.857 18.095 19.000 -0.081 0.000 0.823 376 A HN 0.576 nan 8.150 nan 0.000 0.442 377 A N -0.568 122.143 122.820 -0.182 0.000 1.908 377 A HA -0.034 4.284 4.320 -0.003 0.000 0.218 377 A C 2.245 179.732 177.584 -0.160 0.000 1.181 377 A CA 1.952 53.893 52.037 -0.161 0.000 0.627 377 A CB -0.928 17.981 19.000 -0.151 0.000 0.818 377 A HN 0.398 nan 8.150 nan 0.000 0.445 378 V N -0.322 119.488 119.914 -0.172 0.000 2.379 378 V HA -0.181 3.937 4.120 -0.003 0.000 0.245 378 V C 3.050 179.236 176.094 0.152 0.000 1.044 378 V CA 1.755 64.047 62.300 -0.013 0.000 1.036 378 V CB -1.202 30.672 31.823 0.083 0.000 0.664 378 V HN 0.612 nan 8.190 nan 0.000 0.453 379 A N -0.245 122.603 122.820 0.046 0.000 1.940 379 A HA -0.177 4.141 4.320 -0.003 0.000 0.219 379 A C 2.213 179.867 177.584 0.117 0.000 1.176 379 A CA 1.831 53.945 52.037 0.128 0.000 0.631 379 A CB -0.517 18.497 19.000 0.023 0.000 0.814 379 A HN 0.514 nan 8.150 nan 0.000 0.446 380 L N -1.115 120.114 121.223 0.009 0.000 2.109 380 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 380 L C 2.547 179.361 176.870 -0.093 0.000 1.086 380 L CA 1.361 56.188 54.840 -0.023 0.000 0.760 380 L CB -0.382 41.643 42.059 -0.056 0.000 0.910 380 L HN 0.341 nan 8.230 nan 0.000 0.437 381 K N -0.519 119.738 120.400 -0.239 0.000 2.063 381 K HA -0.220 4.098 4.320 -0.003 0.000 0.208 381 K C 1.893 178.177 176.600 -0.527 0.000 1.048 381 K CA 1.851 57.761 56.287 -0.628 0.000 0.928 381 K CB -0.270 31.486 32.500 -1.240 0.000 0.713 381 K HN 0.262 nan 8.250 nan 0.000 0.442 382 W N 1.300 122.487 121.300 -0.188 0.000 2.421 382 W HA -0.102 4.556 4.660 -0.004 0.000 0.270 382 W C 1.421 177.972 176.519 0.053 0.000 1.233 382 W CA 0.760 58.174 57.345 0.115 0.000 1.226 382 W CB 0.153 29.714 29.460 0.168 0.000 1.121 382 W HN -0.037 nan 8.180 nan 0.000 0.579 383 K N -0.314 120.194 120.400 0.180 0.000 2.410 383 K HA 0.241 4.560 4.320 -0.003 0.000 0.200 383 K C 1.260 177.890 176.600 0.050 0.000 1.023 383 K CA 0.505 56.862 56.287 0.116 0.000 1.149 383 K CB 0.262 32.815 32.500 0.089 0.000 0.859 383 K HN 0.053 nan 8.250 nan 0.000 0.514 384 G N 2.004 110.803 108.800 -0.000 0.000 2.198 384 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.260 384 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.260 384 G C -0.019 174.851 174.900 -0.050 0.000 1.025 384 G CA 0.058 45.138 45.100 -0.032 0.000 0.769 384 G HN 0.288 nan 8.290 nan 0.000 0.507 385 I N 0.145 120.674 120.570 -0.069 0.000 2.433 385 I HA 0.373 4.541 4.170 -0.003 0.000 0.292 385 I C 0.267 176.317 176.117 -0.111 0.000 1.001 385 I CA -0.765 60.497 61.300 -0.063 0.000 1.119 385 I CB 1.891 39.880 38.000 -0.019 0.000 1.289 385 I HN 0.174 nan 8.210 nan 0.000 0.438 386 E N 6.203 126.336 120.200 -0.111 0.000 2.197 386 E HA 0.351 4.699 4.350 -0.003 0.000 0.281 386 E C -1.523 174.991 176.600 -0.143 0.000 0.995 386 E CA -0.842 55.478 56.400 -0.133 0.000 0.808 386 E CB 1.684 31.314 29.700 -0.118 0.000 1.093 386 E HN 0.373 nan 8.360 nan 0.000 0.394 387 L N 5.767 126.898 121.223 -0.153 0.000 2.287 387 L HA 0.435 4.773 4.340 -0.003 0.000 0.287 387 L C -1.461 175.303 176.870 -0.176 0.000 1.022 387 L CA -0.177 54.559 54.840 -0.174 0.000 0.814 387 L CB 0.821 42.788 42.059 -0.154 0.000 1.217 387 L HN 0.668 nan 8.230 nan 0.000 0.420 388 C N 2.277 121.449 119.300 -0.213 0.000 3.044 388 C HA 0.820 5.278 4.460 -0.003 0.000 0.315 388 C C 1.068 175.923 174.990 -0.225 0.000 1.320 388 C CA -0.084 58.821 59.018 -0.188 0.000 1.582 388 C CB 1.406 29.046 27.740 -0.168 0.000 2.039 388 C HN 1.102 nan 8.230 nan 0.000 0.466 389 G N 0.410 109.106 108.800 -0.173 0.000 2.143 389 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.248 389 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.248 389 G C -0.132 174.686 174.900 -0.136 0.000 0.991 389 G CA 0.317 45.317 45.100 -0.167 0.000 0.689 389 G HN 0.881 nan 8.290 nan 0.000 0.522 390 V N 2.012 121.855 119.914 -0.117 0.000 2.397 390 V HA 0.379 4.497 4.120 -0.003 0.000 0.262 390 V C 1.579 177.652 176.094 -0.035 0.000 1.047 390 V CA 0.950 63.205 62.300 -0.076 0.000 1.003 390 V CB 1.007 32.776 31.823 -0.089 0.000 1.037 390 V HN 0.803 nan 8.190 nan 0.000 0.480 391 S N 4.097 119.806 115.700 0.015 0.000 2.517 391 S HA 0.247 4.715 4.470 -0.003 0.000 0.214 391 S C -0.062 174.627 174.600 0.147 0.000 0.991 391 S CA -0.090 58.143 58.200 0.054 0.000 0.906 391 S CB 0.101 63.332 63.200 0.052 0.000 0.789 391 S HN 0.548 nan 8.310 nan 0.000 0.513 392 F N 1.708 121.638 119.950 -0.033 0.000 2.588 392 F HA 0.515 5.040 4.527 -0.003 0.000 0.318 392 F C -2.015 173.759 175.800 -0.044 0.000 1.155 392 F CA -0.997 56.984 58.000 -0.031 0.000 0.967 392 F CB 1.722 40.707 39.000 -0.025 0.000 1.236 392 F HN -0.042 nan 8.300 nan 0.000 0.455 393 D N 6.326 126.242 120.400 -0.806 0.000 2.453 393 D HA 0.148 4.786 4.640 -0.003 0.000 0.238 393 D C 0.692 176.405 176.300 -0.979 0.000 1.088 393 D CA -0.275 53.330 54.000 -0.659 0.000 0.854 393 D CB 1.706 42.267 40.800 -0.399 0.000 1.076 393 D HN 0.700 nan 8.370 nan 0.000 0.533 394 L N 5.256 125.993 121.223 -0.810 0.000 2.079 394 L HA -0.130 4.208 4.340 -0.003 0.000 0.210 394 L C 1.871 178.484 176.870 -0.428 0.000 1.081 394 L CA 1.539 56.038 54.840 -0.569 0.000 0.752 394 L CB -0.557 41.461 42.059 -0.068 0.000 0.896 394 L HN 0.521 nan 8.230 nan 0.000 0.433 395 L N -0.936 119.891 121.223 -0.660 0.000 2.017 395 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 395 L C 2.248 178.935 176.870 -0.305 0.000 1.073 395 L CA 1.873 56.272 54.840 -0.736 0.000 0.745 395 L CB -0.623 40.696 42.059 -1.234 0.000 0.894 395 L HN 0.285 nan 8.230 nan 0.000 0.432 396 L N -0.618 120.424 121.223 -0.301 0.000 2.093 396 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 396 L C 2.670 179.542 176.870 0.003 0.000 1.085 396 L CA 0.973 55.752 54.840 -0.102 0.000 0.755 396 L CB -0.979 40.994 42.059 -0.143 0.000 0.904 396 L HN 0.395 nan 8.230 nan 0.000 0.435 397 A N 0.262 123.014 122.820 -0.113 0.000 1.873 397 A HA -0.130 4.188 4.320 -0.003 0.000 0.215 397 A C 2.560 180.317 177.584 0.289 0.000 1.186 397 A CA 1.648 53.734 52.037 0.081 0.000 0.616 397 A CB -0.649 18.390 19.000 0.064 0.000 0.823 397 A HN 0.372 nan 8.150 nan 0.000 0.442 398 A N -1.399 121.582 122.820 0.269 0.000 1.902 398 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 398 A C 2.146 179.909 177.584 0.299 0.000 1.181 398 A CA 1.730 54.026 52.037 0.433 0.000 0.623 398 A CB -0.871 18.341 19.000 0.353 0.000 0.818 398 A HN 0.740 nan 8.150 nan 0.000 0.443 399 Y N 0.684 121.037 120.300 0.089 0.000 2.128 399 Y HA -0.193 4.355 4.550 -0.004 0.000 0.284 399 Y C 1.922 177.864 175.900 0.070 0.000 1.154 399 Y CA 1.872 60.009 58.100 0.062 0.000 1.149 399 Y CB -0.420 38.046 38.460 0.010 0.000 0.976 399 Y HN 0.220 nan 8.280 nan 0.000 0.505 400 L N -0.692 120.525 121.223 -0.010 0.000 2.093 400 L HA -0.222 4.116 4.340 -0.003 0.000 0.208 400 L C 2.497 179.332 176.870 -0.059 0.000 1.085 400 L CA 0.995 55.760 54.840 -0.125 0.000 0.755 400 L CB -0.591 41.464 42.059 -0.006 0.000 0.904 400 L HN 0.280 nan 8.230 nan 0.000 0.435 401 L N -0.836 120.415 121.223 0.047 0.000 2.083 401 L HA -0.101 4.237 4.340 -0.003 0.000 0.209 401 L C 0.222 177.149 176.870 0.094 0.000 1.083 401 L CA 0.940 55.812 54.840 0.055 0.000 0.752 401 L CB -0.050 42.040 42.059 0.052 0.000 0.899 401 L HN 0.285 nan 8.230 nan 0.000 0.433 402 D N -2.489 117.960 120.400 0.081 0.000 2.266 402 D HA 0.121 4.759 4.640 -0.003 0.000 0.218 402 D C -2.178 174.173 176.300 0.085 0.000 1.311 402 D CA -1.016 53.055 54.000 0.117 0.000 0.918 402 D CB 1.142 41.997 40.800 0.091 0.000 1.530 402 D HN -0.260 nan 8.370 nan 0.000 0.514 403 P HA -0.028 nan 4.420 nan 0.000 0.220 403 P C 1.183 178.570 177.300 0.143 0.000 1.148 403 P CA 1.162 64.298 63.100 0.060 0.000 0.803 403 P CB 0.334 31.983 31.700 -0.085 0.000 0.782 404 A N -0.321 122.563 122.820 0.108 0.000 2.015 404 A HA -0.210 4.108 4.320 -0.003 0.000 0.219 404 A C 2.140 179.783 177.584 0.099 0.000 1.163 404 A CA 1.228 53.323 52.037 0.098 0.000 0.646 404 A CB -1.037 18.012 19.000 0.083 0.000 0.806 404 A HN 0.098 nan 8.150 nan 0.000 0.448 405 Q N -0.972 118.892 119.800 0.107 0.000 2.291 405 Q HA -0.061 4.277 4.340 -0.003 0.000 0.206 405 Q C 1.389 177.463 176.000 0.123 0.000 0.976 405 Q CA 0.990 56.856 55.803 0.106 0.000 0.875 405 Q CB -0.790 28.018 28.738 0.117 0.000 0.927 405 Q HN 1.036 nan 8.270 nan 0.000 0.450 406 G N 0.839 109.727 108.800 0.147 0.000 2.273 406 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.280 406 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.280 406 G C 0.066 175.059 174.900 0.154 0.000 1.047 406 G CA 0.299 45.485 45.100 0.143 0.000 0.869 406 G HN 0.221 nan 8.290 nan 0.000 0.502 407 V N 1.313 121.339 119.914 0.188 0.000 2.434 407 V HA 0.245 4.363 4.120 -0.003 0.000 0.281 407 V C 1.159 177.406 176.094 0.256 0.000 1.005 407 V CA 1.156 63.590 62.300 0.223 0.000 1.089 407 V CB 0.902 32.887 31.823 0.270 0.000 0.978 407 V HN 0.648 nan 8.190 nan 0.000 0.474 408 D N 1.958 122.510 120.400 0.254 0.000 2.503 408 D HA 0.156 4.794 4.640 -0.003 0.000 0.218 408 D C -0.055 176.441 176.300 0.326 0.000 1.183 408 D CA -0.171 54.000 54.000 0.286 0.000 0.827 408 D CB 0.465 41.370 40.800 0.176 0.000 1.034 408 D HN 0.644 nan 8.370 nan 0.000 0.510 409 D N -1.569 118.936 120.400 0.175 0.000 2.622 409 D HA 0.079 4.717 4.640 -0.003 0.000 0.255 409 D C 0.936 176.829 176.300 -0.678 0.000 1.246 409 D CA -0.869 52.950 54.000 -0.301 0.000 0.795 409 D CB 1.350 42.096 40.800 -0.090 0.000 1.369 409 D HN -0.240 nan 8.370 nan 0.000 0.425 410 V N 0.871 120.140 119.914 -1.074 0.000 2.324 410 V HA -0.247 3.871 4.120 -0.003 0.000 0.250 410 V C 2.624 178.589 176.094 -0.214 0.000 1.060 410 V CA 2.945 64.830 62.300 -0.692 0.000 1.042 410 V CB -1.164 30.369 31.823 -0.484 0.000 0.650 410 V HN 0.805 nan 8.190 nan 0.000 0.450 411 A N -0.109 122.644 122.820 -0.111 0.000 1.908 411 A HA -0.161 4.158 4.320 -0.003 0.000 0.218 411 A C 2.430 180.051 177.584 0.062 0.000 1.181 411 A CA 2.285 54.335 52.037 0.022 0.000 0.627 411 A CB -0.788 18.236 19.000 0.041 0.000 0.818 411 A HN 0.610 nan 8.150 nan 0.000 0.445 412 A N -0.320 122.532 122.820 0.053 0.000 1.898 412 A HA 0.199 4.517 4.320 -0.003 0.000 0.216 412 A C 2.501 180.182 177.584 0.162 0.000 1.181 412 A CA 2.014 54.115 52.037 0.107 0.000 0.620 412 A CB -0.964 18.108 19.000 0.119 0.000 0.819 412 A HN 1.031 nan 8.150 nan 0.000 0.442 413 A N -0.045 122.881 122.820 0.177 0.000 1.873 413 A HA 0.179 4.497 4.320 -0.003 0.000 0.215 413 A C 2.517 180.289 177.584 0.314 0.000 1.186 413 A CA 2.042 54.241 52.037 0.271 0.000 0.616 413 A CB -1.088 18.031 19.000 0.198 0.000 0.823 413 A HN 1.078 nan 8.150 nan 0.000 0.442 414 A N -0.292 122.642 122.820 0.189 0.000 1.940 414 A HA -0.203 4.115 4.320 -0.003 0.000 0.219 414 A C 2.071 179.817 177.584 0.270 0.000 1.176 414 A CA 2.230 54.403 52.037 0.226 0.000 0.631 414 A CB -0.455 18.666 19.000 0.203 0.000 0.814 414 A HN 0.516 nan 8.150 nan 0.000 0.446 415 K N -0.758 119.766 120.400 0.207 0.000 2.211 415 K HA -0.054 4.264 4.320 -0.003 0.000 0.204 415 K C 1.903 178.589 176.600 0.143 0.000 1.047 415 K CA 1.529 57.911 56.287 0.158 0.000 0.935 415 K CB -0.295 32.275 32.500 0.117 0.000 0.728 415 K HN 0.538 nan 8.250 nan 0.000 0.452 416 M N 0.138 119.845 119.600 0.177 0.000 2.267 416 M HA -0.143 4.335 4.480 -0.003 0.000 0.263 416 M C 0.740 177.071 176.300 0.051 0.000 1.063 416 M CA 1.369 56.735 55.300 0.109 0.000 1.090 416 M CB 0.242 32.928 32.600 0.143 0.000 1.392 416 M HN -0.107 nan 8.290 nan 0.000 0.422 417 K N 0.379 120.855 120.400 0.126 0.000 2.618 417 K HA 0.149 4.467 4.320 -0.003 0.000 0.207 417 K C -0.086 176.594 176.600 0.133 0.000 1.058 417 K CA 0.077 56.421 56.287 0.095 0.000 1.086 417 K CB 0.702 33.280 32.500 0.130 0.000 0.827 417 K HN 0.221 nan 8.250 nan 0.000 0.481 418 Q N -0.889 118.983 119.800 0.119 0.000 2.481 418 Q HA -0.267 4.072 4.340 -0.003 0.000 0.272 418 Q C -0.684 175.395 176.000 0.132 0.000 1.157 418 Q CA 0.915 56.777 55.803 0.098 0.000 0.935 418 Q CB -2.954 25.817 28.738 0.056 0.000 1.338 418 Q HN 0.504 nan 8.270 nan 0.000 0.494 419 Y N 0.133 120.473 120.300 0.067 0.000 2.342 419 Y HA 0.329 4.879 4.550 0.001 0.000 0.338 419 Y C 0.806 176.741 175.900 0.059 0.000 0.965 419 Y CA -0.264 57.877 58.100 0.068 0.000 1.159 419 Y CB 0.868 39.383 38.460 0.092 0.000 1.157 419 Y HN 0.028 nan 8.280 nan 0.000 0.486 420 E N 3.566 123.690 120.200 -0.127 0.000 2.693 420 E HA 0.246 4.594 4.350 -0.003 0.000 0.214 420 E C 0.396 176.939 176.600 -0.095 0.000 0.990 420 E CA -0.124 56.258 56.400 -0.031 0.000 1.047 420 E CB 0.794 30.481 29.700 -0.022 0.000 1.039 420 E HN 0.661 nan 8.360 nan 0.000 0.475 421 A N 1.290 123.928 122.820 -0.303 0.000 2.543 421 A HA 0.279 4.597 4.320 -0.003 0.000 0.258 421 A C -0.008 177.626 177.584 0.084 0.000 1.391 421 A CA 0.072 52.007 52.037 -0.169 0.000 1.066 421 A CB 0.034 18.831 19.000 -0.338 0.000 0.972 421 A HN 0.110 nan 8.150 nan 0.000 0.560 422 V N -0.395 119.597 119.914 0.130 0.000 2.969 422 V HA 0.459 4.577 4.120 -0.003 0.000 0.304 422 V C -0.951 175.211 176.094 0.114 0.000 1.192 422 V CA -1.012 61.382 62.300 0.158 0.000 0.962 422 V CB 2.011 33.953 31.823 0.200 0.000 1.045 422 V HN 0.654 nan 8.190 nan 0.000 0.428 423 R N 5.194 125.767 120.500 0.121 0.000 2.500 423 R HA 0.548 4.886 4.340 -0.003 0.000 0.277 423 R C -2.576 173.758 176.300 0.056 0.000 1.026 423 R CA -1.665 54.458 56.100 0.038 0.000 1.058 423 R CB 0.937 31.190 30.300 -0.078 0.000 1.078 423 R HN 0.489 nan 8.270 nan 0.000 0.509 424 P HA 0.003 nan 4.420 nan 0.000 0.271 424 P C -0.256 177.018 177.300 -0.044 0.000 1.216 424 P CA -0.112 62.993 63.100 0.008 0.000 0.776 424 P CB 0.623 32.324 31.700 0.002 0.000 0.881 425 D N 1.449 121.877 120.400 0.046 0.000 2.158 425 D HA -0.206 4.432 4.640 -0.003 0.000 0.197 425 D C 1.554 177.852 176.300 -0.004 0.000 0.995 425 D CA 1.432 55.480 54.000 0.079 0.000 0.846 425 D CB -0.154 40.830 40.800 0.307 0.000 0.941 425 D HN 0.603 nan 8.370 nan 0.000 0.456 426 E N 0.211 120.434 120.200 0.038 0.000 2.153 426 E HA -0.150 4.198 4.350 -0.003 0.000 0.194 426 E C 1.911 178.486 176.600 -0.042 0.000 0.988 426 E CA 0.956 57.377 56.400 0.035 0.000 0.811 426 E CB 0.043 29.768 29.700 0.041 0.000 0.746 426 E HN 0.194 nan 8.360 nan 0.000 0.466 427 A N 0.142 122.900 122.820 -0.102 0.000 1.969 427 A HA -0.082 4.236 4.320 -0.003 0.000 0.218 427 A C 2.247 179.700 177.584 -0.218 0.000 1.169 427 A CA 1.119 53.079 52.037 -0.129 0.000 0.635 427 A CB -0.152 18.775 19.000 -0.121 0.000 0.810 427 A HN 0.212 nan 8.150 nan 0.000 0.445 428 V N -2.015 117.655 119.914 -0.407 0.000 2.446 428 V HA -0.146 3.972 4.120 -0.003 0.000 0.244 428 V C 2.051 177.864 176.094 -0.468 0.000 1.039 428 V CA 1.426 63.362 62.300 -0.607 0.000 1.045 428 V CB -0.888 30.196 31.823 -1.232 0.000 0.681 428 V HN 0.702 nan 8.190 nan 0.000 0.459 429 Y N 0.345 120.589 120.300 -0.093 0.000 2.478 429 Y HA 0.505 5.054 4.550 -0.002 0.000 0.261 429 Y C 1.614 177.499 175.900 -0.024 0.000 1.127 429 Y CA 0.335 58.413 58.100 -0.038 0.000 1.288 429 Y CB 0.166 38.622 38.460 -0.007 0.000 1.084 429 Y HN 0.362 nan 8.280 nan 0.000 0.530 430 G N 1.884 110.732 108.800 0.080 0.000 2.741 430 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.222 430 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.222 430 G C -0.800 174.145 174.900 0.074 0.000 1.364 430 G CA -0.181 44.951 45.100 0.053 0.000 0.866 430 G HN 0.380 nan 8.290 nan 0.000 0.555 431 K N -0.789 119.641 120.400 0.050 0.000 2.536 431 K HA 0.761 5.079 4.320 -0.003 0.000 0.269 431 K C 0.762 177.381 176.600 0.032 0.000 0.965 431 K CA 0.153 56.468 56.287 0.046 0.000 0.860 431 K CB 1.742 34.267 32.500 0.042 0.000 1.423 431 K HN 2.692 nan 8.250 nan 0.000 0.438 432 G N 1.069 109.885 108.800 0.027 0.000 2.527 432 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.268 432 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.268 432 G C 0.862 175.771 174.900 0.016 0.000 1.175 432 G CA 0.699 45.811 45.100 0.019 0.000 0.962 432 G HN 1.156 nan 8.290 nan 0.000 0.560 433 A N -0.879 121.949 122.820 0.013 0.000 2.067 433 A HA 0.206 4.524 4.320 -0.003 0.000 0.219 433 A C 2.051 179.644 177.584 0.014 0.000 1.158 433 A CA 2.477 54.521 52.037 0.011 0.000 0.661 433 A CB -0.283 18.722 19.000 0.008 0.000 0.801 433 A HN 0.577 nan 8.150 nan 0.000 0.452 434 K N -0.301 120.109 120.400 0.018 0.000 2.404 434 K HA 0.141 4.459 4.320 -0.003 0.000 0.194 434 K C 0.826 177.446 176.600 0.033 0.000 1.023 434 K CA -0.089 56.211 56.287 0.021 0.000 1.094 434 K CB -0.039 32.472 32.500 0.018 0.000 0.841 434 K HN 0.482 nan 8.250 nan 0.000 0.523 435 R N 0.901 121.423 120.500 0.036 0.000 2.590 435 R HA 0.372 4.710 4.340 -0.003 0.000 0.274 435 R C -0.819 175.511 176.300 0.051 0.000 1.061 435 R CA 0.359 56.492 56.100 0.054 0.000 1.081 435 R CB 0.374 30.698 30.300 0.039 0.000 0.984 435 R HN 0.143 nan 8.270 nan 0.000 0.448 436 A N 2.766 125.637 122.820 0.086 0.000 2.571 436 A HA 0.241 4.559 4.320 -0.003 0.000 0.296 436 A C -1.452 176.221 177.584 0.149 0.000 1.005 436 A CA -0.820 51.262 52.037 0.075 0.000 0.682 436 A CB 0.940 19.973 19.000 0.055 0.000 1.292 436 A HN 0.439 nan 8.150 nan 0.000 0.420 437 V N 3.815 123.795 119.914 0.110 0.000 2.470 437 V HA 0.384 4.502 4.120 -0.003 0.000 0.276 437 V C -1.169 175.012 176.094 0.146 0.000 1.040 437 V CA -0.477 61.928 62.300 0.175 0.000 1.008 437 V CB 0.346 32.226 31.823 0.095 0.000 0.990 437 V HN 0.859 nan 8.190 nan 0.000 0.477 438 P HA 0.210 nan 4.420 nan 0.000 0.277 438 P C -0.440 176.893 177.300 0.055 0.000 1.276 438 P CA -0.592 62.549 63.100 0.069 0.000 0.788 438 P CB 0.704 32.415 31.700 0.018 0.000 1.114 439 D N 0.035 120.450 120.400 0.025 0.000 2.378 439 D HA -0.051 4.587 4.640 -0.003 0.000 0.238 439 D C 1.321 177.623 176.300 0.002 0.000 1.180 439 D CA 0.051 54.062 54.000 0.018 0.000 0.895 439 D CB 0.674 41.477 40.800 0.006 0.000 1.192 439 D HN 0.514 nan 8.370 nan 0.000 0.438 440 E N 1.010 121.211 120.200 0.002 0.000 2.086 440 E HA -0.204 4.144 4.350 -0.003 0.000 0.200 440 E C -0.910 175.614 176.600 -0.126 0.000 1.012 440 E CA 1.349 57.722 56.400 -0.046 0.000 0.812 440 E CB -0.413 29.287 29.700 0.001 0.000 0.743 440 E HN 0.262 nan 8.360 nan 0.000 0.453 441 P HA -0.163 nan 4.420 nan 0.000 0.215 441 P C 1.459 178.732 177.300 -0.046 0.000 1.153 441 P CA 1.168 64.243 63.100 -0.043 0.000 0.853 441 P CB 0.064 31.753 31.700 -0.018 0.000 0.788 442 V N -0.757 119.128 119.914 -0.049 0.000 2.379 442 V HA -0.176 3.942 4.120 -0.003 0.000 0.245 442 V C 2.366 178.422 176.094 -0.063 0.000 1.044 442 V CA 1.333 63.604 62.300 -0.049 0.000 1.036 442 V CB -1.183 30.608 31.823 -0.053 0.000 0.664 442 V HN 0.042 nan 8.190 nan 0.000 0.453 443 L N 1.183 122.368 121.223 -0.065 0.000 2.017 443 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 443 L C 2.460 179.237 176.870 -0.155 0.000 1.073 443 L CA 2.521 57.351 54.840 -0.016 0.000 0.745 443 L CB -0.990 41.100 42.059 0.052 0.000 0.894 443 L HN 0.213 nan 8.230 nan 0.000 0.432 444 A N -0.692 121.822 122.820 -0.511 0.000 1.940 444 A HA -0.287 4.031 4.320 -0.003 0.000 0.219 444 A C 2.319 179.499 177.584 -0.673 0.000 1.176 444 A CA 1.861 53.296 52.037 -1.003 0.000 0.631 444 A CB -0.785 17.378 19.000 -1.396 0.000 0.814 444 A HN 0.686 nan 8.150 nan 0.000 0.446 445 E N -1.270 118.737 120.200 -0.323 0.000 2.106 445 E HA -0.265 4.083 4.350 -0.003 0.000 0.192 445 E C 1.889 178.430 176.600 -0.098 0.000 0.984 445 E CA 1.356 57.659 56.400 -0.162 0.000 0.806 445 E CB -0.299 29.458 29.700 0.095 0.000 0.750 445 E HN 0.749 nan 8.360 nan 0.000 0.458 446 H N 0.666 119.645 119.070 -0.152 0.000 2.326 446 H HA -0.041 4.512 4.556 -0.005 0.000 0.301 446 H C 1.926 177.210 175.328 -0.075 0.000 1.081 446 H CA 1.953 57.934 56.048 -0.111 0.000 1.334 446 H CB -0.241 29.432 29.762 -0.148 0.000 1.385 446 H HN 0.183 nan 8.280 nan 0.000 0.504 447 L N -0.634 120.491 121.223 -0.164 0.000 2.046 447 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 447 L C 2.541 179.328 176.870 -0.139 0.000 1.077 447 L CA 1.066 55.822 54.840 -0.142 0.000 0.747 447 L CB -0.530 41.579 42.059 0.083 0.000 0.896 447 L HN 0.199 nan 8.230 nan 0.000 0.432 448 V N -0.085 119.705 119.914 -0.208 0.000 2.358 448 V HA -0.246 3.872 4.120 -0.003 0.000 0.246 448 V C 2.632 178.668 176.094 -0.096 0.000 1.047 448 V CA 1.618 63.793 62.300 -0.208 0.000 1.035 448 V CB -0.583 30.947 31.823 -0.488 0.000 0.658 448 V HN 0.401 nan 8.190 nan 0.000 0.452 449 R N -0.194 120.258 120.500 -0.080 0.000 2.115 449 R HA -0.110 4.228 4.340 -0.003 0.000 0.230 449 R C 2.405 178.703 176.300 -0.003 0.000 1.111 449 R CA 1.167 57.275 56.100 0.013 0.000 0.976 449 R CB -0.193 30.140 30.300 0.054 0.000 0.870 449 R HN 0.498 nan 8.270 nan 0.000 0.445 450 K N 0.003 120.334 120.400 -0.115 0.000 2.062 450 K HA -0.027 4.292 4.320 -0.003 0.000 0.205 450 K C 2.123 178.696 176.600 -0.045 0.000 1.051 450 K CA 1.178 57.389 56.287 -0.127 0.000 0.941 450 K CB -0.062 32.291 32.500 -0.246 0.000 0.719 450 K HN 0.110 nan 8.250 nan 0.000 0.440 451 A N 1.736 124.545 122.820 -0.019 0.000 1.902 451 A HA -0.108 4.210 4.320 -0.003 0.000 0.217 451 A C 2.395 180.029 177.584 0.083 0.000 1.181 451 A CA 1.836 53.900 52.037 0.044 0.000 0.623 451 A CB -0.590 18.429 19.000 0.031 0.000 0.818 451 A HN 0.322 nan 8.150 nan 0.000 0.443 452 A N -0.114 122.743 122.820 0.063 0.000 1.902 452 A HA 0.163 4.481 4.320 -0.003 0.000 0.217 452 A C 2.510 180.152 177.584 0.096 0.000 1.181 452 A CA 2.091 54.203 52.037 0.125 0.000 0.623 452 A CB -1.017 18.067 19.000 0.140 0.000 0.818 452 A HN 1.037 nan 8.150 nan 0.000 0.443 453 A N 0.032 122.828 122.820 -0.040 0.000 1.877 453 A HA -0.097 4.221 4.320 -0.003 0.000 0.216 453 A C 2.121 179.561 177.584 -0.240 0.000 1.186 453 A CA 1.554 53.340 52.037 -0.417 0.000 0.620 453 A CB -0.650 18.146 19.000 -0.339 0.000 0.822 453 A HN 0.497 nan 8.150 nan 0.000 0.443 454 I N -1.724 118.821 120.570 -0.040 0.000 2.208 454 I HA -0.300 3.868 4.170 -0.003 0.000 0.245 454 I C 2.536 178.718 176.117 0.109 0.000 1.097 454 I CA 1.529 62.867 61.300 0.064 0.000 1.363 454 I CB -0.362 37.730 38.000 0.153 0.000 1.051 454 I HN 0.715 nan 8.210 nan 0.000 0.413 455 W N 2.081 123.354 121.300 -0.044 0.000 2.342 455 W HA -0.273 4.382 4.660 -0.008 0.000 0.297 455 W C 2.367 178.847 176.519 -0.065 0.000 1.213 455 W CA 2.017 59.342 57.345 -0.034 0.000 1.251 455 W CB 0.050 29.511 29.460 0.002 0.000 1.136 455 W HN 0.187 nan 8.180 nan 0.000 0.526 456 E N 0.582 120.787 120.200 0.007 0.000 2.112 456 E HA -0.127 4.221 4.350 -0.003 0.000 0.190 456 E C 2.165 178.686 176.600 -0.131 0.000 0.979 456 E CA 1.342 57.691 56.400 -0.084 0.000 0.814 456 E CB -0.845 28.845 29.700 -0.017 0.000 0.762 456 E HN 0.322 nan 8.360 nan 0.000 0.460 457 L N 0.484 121.622 121.223 -0.142 0.000 2.418 457 L HA 0.094 4.432 4.340 -0.003 0.000 0.218 457 L C 2.416 179.266 176.870 -0.032 0.000 1.125 457 L CA 0.693 55.522 54.840 -0.018 0.000 0.835 457 L CB -0.310 41.738 42.059 -0.018 0.000 0.953 457 L HN 0.243 nan 8.230 nan 0.000 0.454 458 E N 0.899 120.916 120.200 -0.305 0.000 2.049 458 E HA -0.328 4.020 4.350 -0.003 0.000 0.198 458 E C 2.286 178.591 176.600 -0.493 0.000 1.007 458 E CA 1.603 57.535 56.400 -0.779 0.000 0.809 458 E CB 0.084 29.245 29.700 -0.899 0.000 0.749 458 E HN 0.155 nan 8.360 nan 0.000 0.450 459 R N 0.402 120.710 120.500 -0.319 0.000 2.073 459 R HA -0.070 4.268 4.340 -0.003 0.000 0.234 459 R C -0.873 175.377 176.300 -0.083 0.000 1.134 459 R CA 1.846 57.827 56.100 -0.200 0.000 0.952 459 R CB -1.374 28.818 30.300 -0.180 0.000 0.850 459 R HN 0.257 nan 8.270 nan 0.000 0.433 460 P HA -0.093 nan 4.420 nan 0.000 0.215 460 P C 0.940 178.247 177.300 0.012 0.000 1.153 460 P CA 1.297 64.401 63.100 0.008 0.000 0.853 460 P CB -0.131 31.601 31.700 0.054 0.000 0.788 461 F N -1.067 118.874 119.950 -0.015 0.000 2.113 461 F HA -0.101 4.423 4.527 -0.005 0.000 0.297 461 F C 2.273 178.117 175.800 0.074 0.000 1.103 461 F CA 1.263 59.312 58.000 0.081 0.000 1.248 461 F CB -1.243 37.911 39.000 0.257 0.000 0.999 461 F HN -0.210 nan 8.300 nan 0.000 0.475 462 L N -0.523 120.811 121.223 0.184 0.000 2.083 462 L HA -0.228 4.110 4.340 -0.003 0.000 0.209 462 L C 2.033 178.926 176.870 0.039 0.000 1.083 462 L CA 1.125 56.030 54.840 0.107 0.000 0.752 462 L CB -0.645 41.413 42.059 -0.003 0.000 0.899 462 L HN 0.073 nan 8.230 nan 0.000 0.433 463 D N -0.123 120.277 120.400 -0.000 0.000 2.097 463 D HA -0.228 4.411 4.640 -0.003 0.000 0.195 463 D C 2.055 178.338 176.300 -0.028 0.000 0.989 463 D CA 1.242 55.228 54.000 -0.023 0.000 0.827 463 D CB 0.025 40.802 40.800 -0.039 0.000 0.966 463 D HN 0.341 nan 8.370 nan 0.000 0.456 464 E N 0.056 120.228 120.200 -0.047 0.000 2.106 464 E HA -0.101 4.247 4.350 -0.003 0.000 0.192 464 E C 2.310 178.890 176.600 -0.034 0.000 0.984 464 E CA 0.306 56.667 56.400 -0.066 0.000 0.806 464 E CB -0.029 29.590 29.700 -0.136 0.000 0.750 464 E HN 0.199 nan 8.360 nan 0.000 0.458 465 L N 0.390 121.619 121.223 0.009 0.000 2.046 465 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 465 L C 2.888 179.760 176.870 0.004 0.000 1.077 465 L CA 1.409 56.267 54.840 0.029 0.000 0.747 465 L CB -0.381 41.734 42.059 0.093 0.000 0.896 465 L HN 0.125 nan 8.230 nan 0.000 0.432 466 R N 0.138 120.640 120.500 0.004 0.000 2.081 466 R HA -0.151 4.187 4.340 -0.003 0.000 0.235 466 R C 2.478 178.760 176.300 -0.030 0.000 1.131 466 R CA 1.330 57.423 56.100 -0.012 0.000 0.960 466 R CB -0.062 30.232 30.300 -0.010 0.000 0.856 466 R HN 0.247 nan 8.270 nan 0.000 0.436 467 R N -0.075 120.407 120.500 -0.031 0.000 2.096 467 R HA -0.062 4.276 4.340 -0.003 0.000 0.235 467 R C 1.367 177.640 176.300 -0.045 0.000 1.127 467 R CA 1.390 57.469 56.100 -0.035 0.000 0.968 467 R CB -0.243 30.037 30.300 -0.033 0.000 0.861 467 R HN 0.268 nan 8.270 nan 0.000 0.440 468 N N 0.891 119.558 118.700 -0.054 0.000 2.461 468 N HA -0.047 4.691 4.740 -0.003 0.000 0.188 468 N C -0.505 174.948 175.510 -0.094 0.000 1.134 468 N CA 0.387 53.391 53.050 -0.077 0.000 0.878 468 N CB 0.170 38.605 38.487 -0.086 0.000 0.972 468 N HN 0.194 nan 8.380 nan 0.000 0.456 469 E N -0.598 119.543 120.200 -0.097 0.000 2.513 469 E HA -0.273 4.076 4.350 -0.003 0.000 0.257 469 E C -0.288 176.244 176.600 -0.115 0.000 1.098 469 E CA 0.305 56.610 56.400 -0.157 0.000 0.752 469 E CB -1.772 27.737 29.700 -0.318 0.000 1.324 469 E HN 0.560 nan 8.360 nan 0.000 0.403 470 Q N -0.280 119.501 119.800 -0.031 0.000 2.159 470 Q HA -0.002 4.336 4.340 -0.003 0.000 0.217 470 Q C 1.361 177.386 176.000 0.042 0.000 0.818 470 Q CA 0.240 56.059 55.803 0.026 0.000 1.008 470 Q CB 0.464 29.213 28.738 0.018 0.000 1.148 470 Q HN 0.368 nan 8.270 nan 0.000 0.491 471 D N 0.944 121.363 120.400 0.030 0.000 2.144 471 D HA -0.201 4.437 4.640 -0.003 0.000 0.200 471 D C 1.510 177.840 176.300 0.049 0.000 0.978 471 D CA 0.921 54.948 54.000 0.046 0.000 0.833 471 D CB -0.043 40.776 40.800 0.032 0.000 0.961 471 D HN 0.164 nan 8.370 nan 0.000 0.470 472 R N -0.351 120.177 120.500 0.047 0.000 2.148 472 R HA 0.034 4.372 4.340 -0.003 0.000 0.223 472 R C 2.391 178.722 176.300 0.051 0.000 1.088 472 R CA 0.217 56.346 56.100 0.048 0.000 0.985 472 R CB -0.295 30.038 30.300 0.055 0.000 0.880 472 R HN 0.132 nan 8.270 nan 0.000 0.451 473 L N 0.982 122.243 121.223 0.064 0.000 2.046 473 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 473 L C 1.951 178.846 176.870 0.041 0.000 1.077 473 L CA 1.540 56.412 54.840 0.054 0.000 0.747 473 L CB -0.443 41.653 42.059 0.062 0.000 0.896 473 L HN 0.131 nan 8.230 nan 0.000 0.432 474 L N -1.672 119.578 121.223 0.046 0.000 2.023 474 L HA -0.067 4.271 4.340 -0.003 0.000 0.205 474 L C 2.270 179.154 176.870 0.022 0.000 1.073 474 L CA 1.690 56.552 54.840 0.036 0.000 0.745 474 L CB -0.579 41.513 42.059 0.055 0.000 0.900 474 L HN 0.051 nan 8.230 nan 0.000 0.435 475 V N -0.296 119.639 119.914 0.035 0.000 2.453 475 V HA -0.178 3.940 4.120 -0.003 0.000 0.247 475 V C 2.224 178.325 176.094 0.012 0.000 1.048 475 V CA 1.972 64.288 62.300 0.027 0.000 1.049 475 V CB -0.591 31.255 31.823 0.038 0.000 0.672 475 V HN 0.507 nan 8.190 nan 0.000 0.457 476 E N -1.028 119.181 120.200 0.015 0.000 2.415 476 E HA 0.091 4.439 4.350 -0.003 0.000 0.197 476 E C 1.611 178.213 176.600 0.003 0.000 1.007 476 E CA 0.213 56.618 56.400 0.007 0.000 0.890 476 E CB 0.536 30.243 29.700 0.012 0.000 0.891 476 E HN 0.422 nan 8.360 nan 0.000 0.496 477 L N 0.394 121.621 121.223 0.007 0.000 2.783 477 L HA 0.090 4.428 4.340 -0.003 0.000 0.174 477 L C 1.867 178.737 176.870 -0.001 0.000 1.235 477 L CA 0.672 55.514 54.840 0.003 0.000 0.862 477 L CB 0.150 42.215 42.059 0.010 0.000 1.249 477 L HN -0.214 nan 8.230 nan 0.000 0.518 478 E N 0.083 120.288 120.200 0.009 0.000 2.051 478 E HA -0.259 4.089 4.350 -0.003 0.000 0.192 478 E C 2.049 178.632 176.600 -0.028 0.000 0.991 478 E CA 1.604 58.006 56.400 0.004 0.000 0.799 478 E CB -0.316 29.403 29.700 0.032 0.000 0.748 478 E HN 0.599 nan 8.360 nan 0.000 0.449 479 Q N -0.290 119.488 119.800 -0.036 0.000 2.084 479 Q HA -0.098 4.240 4.340 -0.003 0.000 0.202 479 Q C -0.552 175.418 176.000 -0.050 0.000 0.978 479 Q CA 1.425 57.193 55.803 -0.058 0.000 0.844 479 Q CB -0.783 27.920 28.738 -0.057 0.000 0.898 479 Q HN 0.244 nan 8.270 nan 0.000 0.426 480 P HA -0.141 nan 4.420 nan 0.000 0.219 480 P C 1.202 178.479 177.300 -0.039 0.000 1.150 480 P CA 0.791 63.870 63.100 -0.037 0.000 0.814 480 P CB 0.031 31.715 31.700 -0.027 0.000 0.787 481 L N -0.568 120.633 121.223 -0.037 0.000 2.131 481 L HA -0.095 4.243 4.340 -0.003 0.000 0.210 481 L C 2.371 179.210 176.870 -0.050 0.000 1.092 481 L CA 1.802 56.616 54.840 -0.044 0.000 0.759 481 L CB -1.469 40.566 42.059 -0.040 0.000 0.903 481 L HN -0.102 nan 8.230 nan 0.000 0.435 482 S N -1.300 114.370 115.700 -0.051 0.000 2.370 482 S HA -0.210 4.258 4.470 -0.003 0.000 0.226 482 S C 2.085 176.659 174.600 -0.043 0.000 1.033 482 S CA 1.773 59.942 58.200 -0.052 0.000 1.011 482 S CB -0.348 62.805 63.200 -0.078 0.000 0.852 482 S HN 0.677 nan 8.310 nan 0.000 0.457 483 S N 0.971 116.642 115.700 -0.049 0.000 2.402 483 S HA 0.096 4.564 4.470 -0.003 0.000 0.229 483 S C 1.727 176.311 174.600 -0.027 0.000 1.021 483 S CA 1.138 59.310 58.200 -0.046 0.000 0.974 483 S CB -0.333 62.834 63.200 -0.055 0.000 0.800 483 S HN 0.525 nan 8.310 nan 0.000 0.484 484 I N 1.318 121.870 120.570 -0.030 0.000 2.252 484 I HA -0.138 4.030 4.170 -0.003 0.000 0.245 484 I C 2.005 178.116 176.117 -0.010 0.000 1.102 484 I CA 1.014 62.299 61.300 -0.025 0.000 1.385 484 I CB -0.350 37.625 38.000 -0.042 0.000 1.064 484 I HN 0.229 nan 8.210 nan 0.000 0.414 485 L N 0.599 121.808 121.223 -0.022 0.000 2.083 485 L HA -0.215 4.124 4.340 -0.003 0.000 0.209 485 L C 2.857 179.826 176.870 0.166 0.000 1.083 485 L CA 1.318 56.172 54.840 0.022 0.000 0.752 485 L CB -0.744 41.321 42.059 0.009 0.000 0.899 485 L HN 0.251 nan 8.230 nan 0.000 0.433 486 A N 0.091 122.978 122.820 0.112 0.000 1.902 486 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 486 A C 2.155 179.845 177.584 0.176 0.000 1.181 486 A CA 1.649 53.769 52.037 0.139 0.000 0.623 486 A CB -0.390 18.625 19.000 0.024 0.000 0.818 486 A HN 0.481 nan 8.150 nan 0.000 0.443 487 E N -0.630 119.634 120.200 0.107 0.000 2.072 487 E HA -0.170 4.179 4.350 -0.003 0.000 0.191 487 E C 2.068 178.749 176.600 0.136 0.000 0.985 487 E CA 1.392 57.858 56.400 0.111 0.000 0.801 487 E CB -0.301 29.421 29.700 0.036 0.000 0.750 487 E HN 0.663 nan 8.360 nan 0.000 0.452 488 M N 0.728 120.410 119.600 0.138 0.000 2.086 488 M HA -0.181 4.297 4.480 -0.003 0.000 0.261 488 M C 2.087 178.538 176.300 0.253 0.000 1.067 488 M CA 1.570 56.967 55.300 0.162 0.000 1.116 488 M CB -0.153 32.558 32.600 0.185 0.000 1.348 488 M HN 0.054 nan 8.290 nan 0.000 0.407 489 E N -0.207 120.225 120.200 0.387 0.000 2.051 489 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 489 E C 1.827 178.750 176.600 0.538 0.000 0.991 489 E CA 1.320 58.009 56.400 0.482 0.000 0.799 489 E CB -0.294 29.794 29.700 0.646 0.000 0.748 489 E HN 0.397 nan 8.360 nan 0.000 0.449 490 F N 1.677 121.823 119.950 0.325 0.000 2.134 490 F HA -0.154 4.371 4.527 -0.003 0.000 0.299 490 F C 2.184 178.011 175.800 0.045 0.000 1.097 490 F CA 1.340 59.418 58.000 0.129 0.000 1.264 490 F CB -0.415 38.533 39.000 -0.087 0.000 1.001 490 F HN -0.060 nan 8.300 nan 0.000 0.479 491 A N 0.293 123.050 122.820 -0.104 0.000 1.877 491 A HA 0.262 4.581 4.320 -0.003 0.000 0.216 491 A C 1.729 179.165 177.584 -0.247 0.000 1.186 491 A CA 1.389 53.259 52.037 -0.278 0.000 0.620 491 A CB -1.571 17.262 19.000 -0.278 0.000 0.822 491 A HN 1.072 nan 8.150 nan 0.000 0.443 492 G N -2.573 106.113 108.800 -0.189 0.000 2.855 492 G HA2 0.016 3.974 3.960 -0.003 0.000 0.352 492 G HA3 0.016 3.974 3.960 -0.003 0.000 0.352 492 G C -0.472 174.283 174.900 -0.242 0.000 1.415 492 G CA -0.318 44.527 45.100 -0.425 0.000 0.871 492 G HN 1.183 nan 8.290 nan 0.000 0.543 493 V N 0.540 120.323 119.914 -0.217 0.000 2.540 493 V HA 0.601 4.719 4.120 -0.003 0.000 0.302 493 V C 0.433 176.479 176.094 -0.080 0.000 1.035 493 V CA -0.709 61.557 62.300 -0.057 0.000 0.873 493 V CB 1.736 33.613 31.823 0.091 0.000 0.992 493 V HN 1.009 nan 8.190 nan 0.000 0.428 494 K N 3.365 123.732 120.400 -0.055 0.000 2.350 494 K HA 0.489 4.807 4.320 -0.003 0.000 0.279 494 K C -0.929 175.606 176.600 -0.107 0.000 1.027 494 K CA 0.099 56.337 56.287 -0.081 0.000 0.969 494 K CB 1.043 33.505 32.500 -0.062 0.000 0.954 494 K HN 0.462 nan 8.250 nan 0.000 0.474 495 V N 3.811 123.628 119.914 -0.163 0.000 2.604 495 V HA 0.177 4.295 4.120 -0.003 0.000 0.305 495 V C -0.678 175.316 176.094 -0.167 0.000 1.043 495 V CA -0.929 61.211 62.300 -0.267 0.000 0.888 495 V CB 1.717 33.341 31.823 -0.331 0.000 0.995 495 V HN 0.821 nan 8.190 nan 0.000 0.429 496 D N 3.205 123.511 120.400 -0.156 0.000 2.517 496 D HA 0.072 4.711 4.640 -0.003 0.000 0.220 496 D C 1.540 177.782 176.300 -0.096 0.000 1.158 496 D CA 0.276 54.221 54.000 -0.092 0.000 0.992 496 D CB 1.133 41.899 40.800 -0.057 0.000 1.058 496 D HN 0.764 nan 8.370 nan 0.000 0.516 497 T N 0.839 115.340 114.554 -0.087 0.000 2.803 497 T HA -0.181 4.167 4.350 -0.003 0.000 0.269 497 T C 1.670 176.338 174.700 -0.053 0.000 1.052 497 T CA 0.696 62.752 62.100 -0.073 0.000 1.136 497 T CB 0.084 68.917 68.868 -0.059 0.000 0.864 497 T HN 0.140 nan 8.240 nan 0.000 0.467 498 K N 1.062 121.436 120.400 -0.044 0.000 2.057 498 K HA 0.011 4.329 4.320 -0.003 0.000 0.207 498 K C 2.532 179.111 176.600 -0.035 0.000 1.049 498 K CA 1.372 57.639 56.287 -0.033 0.000 0.931 498 K CB -0.407 32.077 32.500 -0.027 0.000 0.714 498 K HN 0.330 nan 8.250 nan 0.000 0.440 499 R N 1.538 122.014 120.500 -0.040 0.000 2.081 499 R HA 0.002 4.340 4.340 -0.003 0.000 0.235 499 R C 2.253 178.527 176.300 -0.043 0.000 1.131 499 R CA 1.128 57.203 56.100 -0.041 0.000 0.960 499 R CB -0.693 29.581 30.300 -0.042 0.000 0.856 499 R HN 0.139 nan 8.270 nan 0.000 0.436 500 L N 0.133 121.326 121.223 -0.050 0.000 2.056 500 L HA -0.121 4.218 4.340 -0.003 0.000 0.207 500 L C 2.234 179.086 176.870 -0.030 0.000 1.078 500 L CA 1.804 56.619 54.840 -0.041 0.000 0.749 500 L CB -0.440 41.588 42.059 -0.051 0.000 0.901 500 L HN 0.324 nan 8.230 nan 0.000 0.433 501 E N -0.547 119.635 120.200 -0.031 0.000 2.153 501 E HA -0.283 4.065 4.350 -0.003 0.000 0.194 501 E C 2.080 178.666 176.600 -0.023 0.000 0.988 501 E CA 0.955 57.341 56.400 -0.025 0.000 0.811 501 E CB -0.007 29.678 29.700 -0.024 0.000 0.746 501 E HN 0.310 nan 8.360 nan 0.000 0.466 502 Q N 0.621 120.406 119.800 -0.025 0.000 2.123 502 Q HA -0.047 4.291 4.340 -0.003 0.000 0.199 502 Q C 1.922 177.906 176.000 -0.026 0.000 0.966 502 Q CA 1.429 57.217 55.803 -0.024 0.000 0.845 502 Q CB 0.002 28.724 28.738 -0.026 0.000 0.907 502 Q HN 0.266 nan 8.270 nan 0.000 0.439 503 M N -1.074 118.508 119.600 -0.030 0.000 2.175 503 M HA -0.036 4.442 4.480 -0.003 0.000 0.264 503 M C 1.993 178.278 176.300 -0.025 0.000 1.063 503 M CA 1.474 56.755 55.300 -0.031 0.000 1.119 503 M CB -0.479 32.101 32.600 -0.034 0.000 1.377 503 M HN 0.387 nan 8.290 nan 0.000 0.415 504 G N 0.642 109.430 108.800 -0.021 0.000 2.432 504 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.219 504 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.219 504 G C 1.692 176.578 174.900 -0.022 0.000 1.135 504 G CA 0.671 45.759 45.100 -0.020 0.000 0.767 504 G HN 0.258 nan 8.290 nan 0.000 0.550 505 K N 0.815 121.202 120.400 -0.020 0.000 2.001 505 K HA -0.029 4.289 4.320 -0.003 0.000 0.208 505 K C 2.317 178.905 176.600 -0.020 0.000 1.048 505 K CA 1.172 57.448 56.287 -0.018 0.000 0.932 505 K CB -0.598 31.892 32.500 -0.016 0.000 0.715 505 K HN 0.435 nan 8.250 nan 0.000 0.437 506 E N 0.982 121.169 120.200 -0.022 0.000 2.085 506 E HA -0.150 4.198 4.350 -0.003 0.000 0.194 506 E C 2.258 178.841 176.600 -0.029 0.000 0.994 506 E CA 0.949 57.336 56.400 -0.022 0.000 0.801 506 E CB -0.177 29.510 29.700 -0.023 0.000 0.743 506 E HN 0.155 nan 8.360 nan 0.000 0.453 507 L N 0.496 121.698 121.223 -0.035 0.000 1.994 507 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 507 L C 2.648 179.484 176.870 -0.056 0.000 1.071 507 L CA 1.079 55.888 54.840 -0.052 0.000 0.745 507 L CB -0.557 41.471 42.059 -0.052 0.000 0.892 507 L HN 0.160 nan 8.230 nan 0.000 0.431 508 A N -0.449 122.347 122.820 -0.041 0.000 1.986 508 A HA -0.286 4.032 4.320 -0.003 0.000 0.220 508 A C 2.221 179.791 177.584 -0.023 0.000 1.171 508 A CA 2.121 54.139 52.037 -0.032 0.000 0.640 508 A CB -0.529 18.458 19.000 -0.021 0.000 0.811 508 A HN 0.534 nan 8.150 nan 0.000 0.451 509 E N -0.093 120.094 120.200 -0.021 0.000 2.008 509 E HA -0.255 4.093 4.350 -0.003 0.000 0.191 509 E C 2.301 178.891 176.600 -0.016 0.000 0.986 509 E CA 1.209 57.601 56.400 -0.013 0.000 0.807 509 E CB -0.294 29.400 29.700 -0.010 0.000 0.766 509 E HN 0.850 nan 8.360 nan 0.000 0.450 510 Q N 0.330 120.115 119.800 -0.026 0.000 2.291 510 Q HA -0.170 4.168 4.340 -0.003 0.000 0.206 510 Q C 2.126 178.089 176.000 -0.061 0.000 0.976 510 Q CA 0.986 56.769 55.803 -0.033 0.000 0.875 510 Q CB -0.216 28.502 28.738 -0.033 0.000 0.927 510 Q HN 0.290 nan 8.270 nan 0.000 0.450 511 L N 1.212 122.396 121.223 -0.066 0.000 2.179 511 L HA 0.145 4.483 4.340 -0.003 0.000 0.208 511 L C 2.170 179.048 176.870 0.014 0.000 1.096 511 L CA 1.936 56.741 54.840 -0.057 0.000 0.779 511 L CB -0.691 41.315 42.059 -0.087 0.000 0.922 511 L HN 0.286 nan 8.230 nan 0.000 0.443 512 G N -1.949 106.854 108.800 0.005 0.000 2.421 512 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.217 512 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.217 512 G C 1.404 176.305 174.900 0.003 0.000 1.143 512 G CA 1.042 46.153 45.100 0.018 0.000 0.784 512 G HN 0.399 nan 8.290 nan 0.000 0.541 513 T N 0.934 115.486 114.554 -0.003 0.000 2.701 513 T HA -0.092 4.256 4.350 -0.003 0.000 0.263 513 T C 2.583 177.270 174.700 -0.021 0.000 1.040 513 T CA 1.242 63.340 62.100 -0.003 0.000 1.147 513 T CB -0.272 68.599 68.868 0.006 0.000 0.865 513 T HN 0.051 nan 8.240 nan 0.000 0.426 514 V N 1.578 121.479 119.914 -0.021 0.000 2.407 514 V HA -0.163 3.955 4.120 -0.003 0.000 0.248 514 V C 2.505 178.518 176.094 -0.134 0.000 1.055 514 V CA 1.697 63.981 62.300 -0.026 0.000 1.049 514 V CB -0.607 31.216 31.823 0.001 0.000 0.662 514 V HN 0.546 nan 8.190 nan 0.000 0.455 515 E N -0.311 119.796 120.200 -0.155 0.000 2.077 515 E HA -0.261 4.087 4.350 -0.003 0.000 0.193 515 E C 2.346 178.570 176.600 -0.627 0.000 0.989 515 E CA 1.297 57.432 56.400 -0.442 0.000 0.800 515 E CB 0.024 29.601 29.700 -0.205 0.000 0.746 515 E HN 0.538 nan 8.360 nan 0.000 0.452 516 Q N 0.286 119.947 119.800 -0.231 0.000 2.046 516 Q HA -0.159 4.179 4.340 -0.003 0.000 0.200 516 Q C 2.223 178.173 176.000 -0.083 0.000 0.975 516 Q CA 1.183 56.949 55.803 -0.063 0.000 0.836 516 Q CB -0.528 28.232 28.738 0.036 0.000 0.896 516 Q HN 0.085 nan 8.270 nan 0.000 0.428 517 R N 1.135 121.584 120.500 -0.084 0.000 2.117 517 R HA -0.085 4.253 4.340 -0.003 0.000 0.243 517 R C 2.104 178.366 176.300 -0.063 0.000 1.143 517 R CA 1.296 57.373 56.100 -0.040 0.000 0.968 517 R CB -0.729 29.560 30.300 -0.018 0.000 0.863 517 R HN 0.311 nan 8.270 nan 0.000 0.444 518 I N -0.538 119.910 120.570 -0.203 0.000 2.315 518 I HA -0.273 3.896 4.170 -0.003 0.000 0.248 518 I C 1.509 177.589 176.117 -0.061 0.000 1.117 518 I CA 1.120 62.295 61.300 -0.208 0.000 1.404 518 I CB -0.324 37.404 38.000 -0.454 0.000 1.071 518 I HN 0.155 nan 8.210 nan 0.000 0.419 519 Y N 1.280 121.585 120.300 0.008 0.000 2.263 519 Y HA -0.149 4.399 4.550 -0.003 0.000 0.292 519 Y C 2.472 178.410 175.900 0.063 0.000 1.130 519 Y CA 0.601 58.738 58.100 0.062 0.000 1.179 519 Y CB -0.856 37.610 38.460 0.010 0.000 0.998 519 Y HN 0.250 nan 8.280 nan 0.000 0.532 520 E N 0.153 120.458 120.200 0.176 0.000 2.031 520 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 520 E C 2.083 178.750 176.600 0.111 0.000 0.994 520 E CA 1.343 57.815 56.400 0.119 0.000 0.800 520 E CB -0.522 29.226 29.700 0.080 0.000 0.752 520 E HN 0.382 nan 8.360 nan 0.000 0.447 521 L N 0.451 121.740 121.223 0.109 0.000 2.265 521 L HA -0.105 4.233 4.340 -0.003 0.000 0.215 521 L C 2.299 179.237 176.870 0.113 0.000 1.117 521 L CA 0.723 55.650 54.840 0.144 0.000 0.782 521 L CB -0.252 41.905 42.059 0.165 0.000 0.914 521 L HN 0.154 nan 8.230 nan 0.000 0.441 522 A N -0.929 121.950 122.820 0.099 0.000 2.220 522 A HA 0.336 4.654 4.320 -0.003 0.000 0.211 522 A C 1.821 179.426 177.584 0.035 0.000 1.176 522 A CA 0.694 52.749 52.037 0.030 0.000 0.834 522 A CB -0.034 19.034 19.000 0.113 0.000 0.868 522 A HN 0.446 nan 8.150 nan 0.000 0.488 523 G N -0.842 108.007 108.800 0.083 0.000 2.162 523 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.260 523 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.260 523 G C 0.031 174.965 174.900 0.058 0.000 0.976 523 G CA 1.021 46.156 45.100 0.059 0.000 0.655 523 G HN 1.509 nan 8.290 nan 0.000 0.533 524 Q N -1.800 118.063 119.800 0.105 0.000 2.841 524 Q HA 0.642 4.980 4.340 -0.003 0.000 0.309 524 Q C -1.539 174.556 176.000 0.158 0.000 0.868 524 Q CA -1.079 54.772 55.803 0.080 0.000 0.760 524 Q CB 0.718 29.476 28.738 0.033 0.000 1.454 524 Q HN 0.255 nan 8.270 nan 0.000 0.449 525 E N 0.662 120.843 120.200 -0.032 0.000 2.179 525 E HA 0.646 4.994 4.350 -0.003 0.000 0.275 525 E C -1.127 175.508 176.600 0.058 0.000 0.945 525 E CA -0.559 55.627 56.400 -0.356 0.000 0.792 525 E CB 1.423 30.663 29.700 -0.767 0.000 1.125 525 E HN 0.452 nan 8.360 nan 0.000 0.397 526 F N -0.608 119.291 119.950 -0.085 0.000 2.711 526 F HA 0.380 4.905 4.527 -0.003 0.000 0.313 526 F C -0.887 174.982 175.800 0.114 0.000 1.141 526 F CA -1.529 56.484 58.000 0.022 0.000 0.941 526 F CB 0.728 39.752 39.000 0.039 0.000 1.349 526 F HN 0.137 nan 8.300 nan 0.000 0.464 527 N N 2.023 120.760 118.700 0.062 0.000 2.415 527 N HA 0.230 4.968 4.740 -0.003 0.000 0.250 527 N C 0.875 176.326 175.510 -0.098 0.000 1.127 527 N CA -0.019 53.013 53.050 -0.030 0.000 0.945 527 N CB 0.335 38.860 38.487 0.064 0.000 1.196 527 N HN 0.792 nan 8.380 nan 0.000 0.499 528 I N 1.888 122.227 120.570 -0.385 0.000 2.454 528 I HA -0.232 3.936 4.170 -0.003 0.000 0.254 528 I C 1.282 177.414 176.117 0.026 0.000 1.156 528 I CA 0.650 61.741 61.300 -0.348 0.000 1.433 528 I CB -0.122 37.409 38.000 -0.782 0.000 1.082 528 I HN 0.419 nan 8.210 nan 0.000 0.432 529 N N 0.552 119.310 118.700 0.096 0.000 2.521 529 N HA -0.033 4.705 4.740 -0.003 0.000 0.188 529 N C 0.601 176.181 175.510 0.118 0.000 1.146 529 N CA 0.351 53.487 53.050 0.145 0.000 0.893 529 N CB 0.177 38.744 38.487 0.132 0.000 0.975 529 N HN 0.100 nan 8.380 nan 0.000 0.451 530 S N 1.203 116.979 115.700 0.126 0.000 2.434 530 S HA 0.331 4.799 4.470 -0.003 0.000 0.318 530 S C -1.691 173.005 174.600 0.159 0.000 1.062 530 S CA -1.746 56.532 58.200 0.131 0.000 1.116 530 S CB 1.295 64.575 63.200 0.135 0.000 0.977 530 S HN -0.098 nan 8.310 nan 0.000 0.480 531 P HA -0.152 nan 4.420 nan 0.000 0.216 531 P C 1.334 178.745 177.300 0.185 0.000 1.150 531 P CA 1.024 64.222 63.100 0.163 0.000 0.843 531 P CB 0.197 31.978 31.700 0.136 0.000 0.787 532 K N -0.132 120.360 120.400 0.153 0.000 2.002 532 K HA -0.202 4.116 4.320 -0.003 0.000 0.209 532 K C 2.199 178.899 176.600 0.166 0.000 1.048 532 K CA 1.560 57.938 56.287 0.151 0.000 0.930 532 K CB -0.304 32.257 32.500 0.103 0.000 0.714 532 K HN 0.102 nan 8.250 nan 0.000 0.438 533 Q N 0.300 120.197 119.800 0.162 0.000 2.124 533 Q HA -0.169 4.169 4.340 -0.003 0.000 0.202 533 Q C 2.168 178.256 176.000 0.146 0.000 0.977 533 Q CA 1.245 57.149 55.803 0.169 0.000 0.850 533 Q CB -0.100 28.786 28.738 0.247 0.000 0.901 533 Q HN 0.252 nan 8.270 nan 0.000 0.429 534 L N 0.420 121.781 121.223 0.229 0.000 2.046 534 L HA -0.050 4.288 4.340 -0.003 0.000 0.208 534 L C 2.102 178.981 176.870 0.015 0.000 1.077 534 L CA 2.220 57.171 54.840 0.186 0.000 0.747 534 L CB -0.996 41.208 42.059 0.243 0.000 0.896 534 L HN 0.165 nan 8.230 nan 0.000 0.432 535 G N -0.991 107.906 108.800 0.162 0.000 2.442 535 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.219 535 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.219 535 G C 1.529 176.473 174.900 0.073 0.000 1.141 535 G CA 1.153 46.422 45.100 0.282 0.000 0.763 535 G HN 0.350 nan 8.290 nan 0.000 0.554 536 V N 1.510 121.474 119.914 0.083 0.000 2.295 536 V HA -0.165 3.953 4.120 -0.003 0.000 0.246 536 V C 2.808 178.792 176.094 -0.184 0.000 1.049 536 V CA 1.291 63.592 62.300 0.002 0.000 1.024 536 V CB -0.359 31.465 31.823 0.002 0.000 0.648 536 V HN 0.282 nan 8.190 nan 0.000 0.447 537 I N -0.389 119.980 120.570 -0.334 0.000 2.179 537 I HA -0.211 3.957 4.170 -0.003 0.000 0.242 537 I C 2.351 178.199 176.117 -0.449 0.000 1.088 537 I CA 1.858 62.865 61.300 -0.487 0.000 1.357 537 I CB -1.036 36.425 38.000 -0.898 0.000 1.051 537 I HN 0.276 nan 8.210 nan 0.000 0.409 538 L N -0.513 120.390 121.223 -0.533 0.000 2.007 538 L HA -0.160 4.178 4.340 -0.003 0.000 0.205 538 L C 2.322 178.721 176.870 -0.785 0.000 1.073 538 L CA 1.435 55.826 54.840 -0.749 0.000 0.744 538 L CB -0.706 40.691 42.059 -1.104 0.000 0.898 538 L HN 0.077 nan 8.230 nan 0.000 0.435 539 F N -0.663 119.045 119.950 -0.403 0.000 2.797 539 F HA 0.063 4.588 4.527 -0.003 0.000 0.302 539 F C 2.018 177.615 175.800 -0.338 0.000 1.130 539 F CA 0.263 57.972 58.000 -0.486 0.000 1.387 539 F CB -0.194 38.200 39.000 -1.010 0.000 1.107 539 F HN 0.100 nan 8.300 nan 0.000 0.577 540 E N -0.192 119.918 120.200 -0.151 0.000 2.870 540 E HA 0.019 4.367 4.350 -0.003 0.000 0.185 540 E C 1.807 178.351 176.600 -0.093 0.000 1.084 540 E CA -0.115 56.243 56.400 -0.071 0.000 1.246 540 E CB 0.086 29.776 29.700 -0.018 0.000 1.382 540 E HN 0.068 nan 8.360 nan 0.000 0.492 541 K N 1.212 121.531 120.400 -0.135 0.000 2.026 541 K HA -0.052 4.266 4.320 -0.003 0.000 0.208 541 K C 1.899 178.424 176.600 -0.125 0.000 1.048 541 K CA 1.098 57.308 56.287 -0.127 0.000 0.929 541 K CB 0.066 32.465 32.500 -0.168 0.000 0.713 541 K HN 0.054 nan 8.250 nan 0.000 0.439 542 L N 0.452 121.564 121.223 -0.185 0.000 2.567 542 L HA 0.052 4.390 4.340 -0.003 0.000 0.225 542 L C 0.240 177.046 176.870 -0.107 0.000 1.119 542 L CA 0.030 54.773 54.840 -0.161 0.000 0.871 542 L CB 0.180 42.052 42.059 -0.311 0.000 1.036 542 L HN 0.280 nan 8.230 nan 0.000 0.459 543 Q N -0.026 119.707 119.800 -0.113 0.000 2.481 543 Q HA -0.192 4.146 4.340 -0.003 0.000 0.258 543 Q C 0.032 175.980 176.000 -0.087 0.000 0.961 543 Q CA 0.836 56.596 55.803 -0.072 0.000 1.121 543 Q CB -2.116 26.602 28.738 -0.034 0.000 1.503 543 Q HN 0.479 nan 8.270 nan 0.000 0.544 544 L N 2.207 123.340 121.223 -0.149 0.000 2.483 544 L HA 0.150 4.488 4.340 -0.003 0.000 0.276 544 L C -1.229 175.627 176.870 -0.024 0.000 1.213 544 L CA -1.222 53.518 54.840 -0.167 0.000 0.843 544 L CB -0.198 41.691 42.059 -0.283 0.000 1.107 544 L HN -0.097 nan 8.230 nan 0.000 0.487 545 P HA 0.031 nan 4.420 nan 0.000 0.271 545 P C -0.683 176.657 177.300 0.067 0.000 1.216 545 P CA -0.213 62.839 63.100 -0.081 0.000 0.771 545 P CB 1.001 32.549 31.700 -0.252 0.000 0.864 546 V N 5.547 125.434 119.914 -0.045 0.000 2.339 546 V HA 0.072 4.190 4.120 -0.003 0.000 0.261 546 V C 1.604 177.629 176.094 -0.114 0.000 1.058 546 V CA 0.117 62.272 62.300 -0.242 0.000 0.897 546 V CB 0.049 31.716 31.823 -0.259 0.000 1.052 546 V HN 0.474 nan 8.190 nan 0.000 0.480 547 L N 3.236 124.419 121.223 -0.066 0.000 2.554 547 L HA 0.358 4.696 4.340 -0.003 0.000 0.225 547 L C 0.887 177.748 176.870 -0.014 0.000 1.104 547 L CA 0.502 55.334 54.840 -0.012 0.000 0.866 547 L CB 0.069 42.150 42.059 0.037 0.000 1.047 547 L HN 0.523 nan 8.230 nan 0.000 0.468 548 K N 0.819 121.190 120.400 -0.049 0.000 2.557 548 K HA 0.394 4.712 4.320 -0.003 0.000 0.257 548 K C -1.443 175.124 176.600 -0.055 0.000 0.933 548 K CA -0.600 55.672 56.287 -0.025 0.000 0.820 548 K CB 2.086 34.596 32.500 0.018 0.000 1.330 548 K HN -0.178 nan 8.250 nan 0.000 0.432 549 K N 1.657 122.035 120.400 -0.037 0.000 2.203 549 K HA 0.367 4.685 4.320 -0.003 0.000 0.251 549 K C 0.041 176.628 176.600 -0.020 0.000 0.944 549 K CA -0.816 55.442 56.287 -0.048 0.000 0.829 549 K CB 2.041 34.499 32.500 -0.069 0.000 1.125 549 K HN 0.558 nan 8.250 nan 0.000 0.430 550 T N 0.979 115.520 114.554 -0.021 0.000 3.356 550 T HA -0.003 4.345 4.350 -0.003 0.000 0.220 550 T C 1.007 175.697 174.700 -0.017 0.000 0.963 550 T CA 0.678 62.777 62.100 -0.002 0.000 1.540 550 T CB -0.012 68.865 68.868 0.014 0.000 1.320 550 T HN 0.624 nan 8.240 nan 0.000 0.448 551 K N -0.508 119.873 120.400 -0.031 0.000 2.353 551 K HA 0.067 4.385 4.320 -0.003 0.000 0.168 551 K C 1.062 177.633 176.600 -0.048 0.000 1.921 551 K CA 0.672 56.938 56.287 -0.035 0.000 1.081 551 K CB 0.166 32.657 32.500 -0.014 0.000 1.821 551 K HN 0.416 nan 8.250 nan 0.000 0.527 552 T N -2.523 111.999 114.554 -0.054 0.000 3.043 552 T HA 0.577 4.926 4.350 -0.003 0.000 0.272 552 T C 0.724 175.357 174.700 -0.112 0.000 0.990 552 T CA 0.157 62.220 62.100 -0.062 0.000 0.897 552 T CB 1.346 70.197 68.868 -0.028 0.000 1.111 552 T HN 0.234 nan 8.240 nan 0.000 0.529 553 G N 0.446 109.151 108.800 -0.158 0.000 2.392 553 G HA2 0.441 4.399 3.960 -0.003 0.000 0.260 553 G HA3 0.441 4.399 3.960 -0.003 0.000 0.260 553 G C -1.940 172.775 174.900 -0.308 0.000 1.226 553 G CA -1.025 43.883 45.100 -0.321 0.000 0.913 553 G HN 0.226 nan 8.290 nan 0.000 0.483 554 Y N 0.443 120.709 120.300 -0.056 0.000 2.307 554 Y HA 0.672 5.221 4.550 -0.003 0.000 0.324 554 Y C 1.062 176.936 175.900 -0.044 0.000 1.238 554 Y CA -0.310 57.686 58.100 -0.174 0.000 1.280 554 Y CB 1.519 39.700 38.460 -0.464 0.000 1.248 554 Y HN 0.419 nan 8.280 nan 0.000 0.508 555 S N 0.549 116.304 115.700 0.091 0.000 2.523 555 S HA 0.255 4.723 4.470 -0.003 0.000 0.275 555 S C 0.515 175.255 174.600 0.234 0.000 1.281 555 S CA -0.181 58.095 58.200 0.127 0.000 1.050 555 S CB 0.023 63.267 63.200 0.075 0.000 0.937 555 S HN 0.845 nan 8.310 nan 0.000 0.492 556 T N 0.725 115.417 114.554 0.229 0.000 3.252 556 T HA 0.298 4.646 4.350 -0.003 0.000 0.286 556 T C 0.420 175.220 174.700 0.166 0.000 1.013 556 T CA -0.229 62.017 62.100 0.243 0.000 0.914 556 T CB -0.561 68.448 68.868 0.235 0.000 1.131 556 T HN 0.613 nan 8.240 nan 0.000 0.529 557 S N 0.662 116.446 115.700 0.140 0.000 2.584 557 S HA 0.589 5.057 4.470 -0.003 0.000 0.270 557 S C 1.870 176.534 174.600 0.107 0.000 1.346 557 S CA -0.256 58.010 58.200 0.110 0.000 1.018 557 S CB 0.913 64.168 63.200 0.091 0.000 0.899 557 S HN 0.508 nan 8.310 nan 0.000 0.542 558 A N 0.851 123.727 122.820 0.093 0.000 2.024 558 A HA -0.149 4.169 4.320 -0.003 0.000 0.220 558 A C 1.772 179.405 177.584 0.081 0.000 1.164 558 A CA 2.036 54.124 52.037 0.086 0.000 0.643 558 A CB -1.291 17.755 19.000 0.077 0.000 0.806 558 A HN 1.010 nan 8.150 nan 0.000 0.451 559 D N -0.658 119.788 120.400 0.077 0.000 2.117 559 D HA -0.120 4.518 4.640 -0.003 0.000 0.197 559 D C 1.731 178.078 176.300 0.079 0.000 0.987 559 D CA 1.674 55.715 54.000 0.069 0.000 0.829 559 D CB -0.014 40.821 40.800 0.059 0.000 0.961 559 D HN 0.177 nan 8.370 nan 0.000 0.460 560 V N 0.328 120.300 119.914 0.097 0.000 2.346 560 V HA -0.131 3.987 4.120 -0.003 0.000 0.244 560 V C 2.610 178.784 176.094 0.134 0.000 1.037 560 V CA 1.013 63.384 62.300 0.119 0.000 1.029 560 V CB -0.508 31.403 31.823 0.147 0.000 0.663 560 V HN 0.301 nan 8.190 nan 0.000 0.454 561 L N -0.231 121.069 121.223 0.128 0.000 2.079 561 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 561 L C 2.746 179.678 176.870 0.102 0.000 1.081 561 L CA 1.397 56.305 54.840 0.113 0.000 0.752 561 L CB -0.749 41.369 42.059 0.098 0.000 0.896 561 L HN 0.354 nan 8.230 nan 0.000 0.433 562 E N 0.764 121.018 120.200 0.090 0.000 2.085 562 E HA -0.231 4.117 4.350 -0.003 0.000 0.194 562 E C 2.110 178.761 176.600 0.084 0.000 0.994 562 E CA 1.376 57.821 56.400 0.074 0.000 0.801 562 E CB -0.135 29.602 29.700 0.061 0.000 0.743 562 E HN 0.540 nan 8.360 nan 0.000 0.453 563 K N 0.188 120.650 120.400 0.104 0.000 2.288 563 K HA 0.037 4.355 4.320 -0.003 0.000 0.201 563 K C 2.101 178.824 176.600 0.206 0.000 1.048 563 K CA 0.433 56.797 56.287 0.129 0.000 0.956 563 K CB 0.094 32.669 32.500 0.125 0.000 0.746 563 K HN 0.097 nan 8.250 nan 0.000 0.461 564 L N -0.037 121.310 121.223 0.208 0.000 2.529 564 L HA 0.123 4.461 4.340 -0.003 0.000 0.223 564 L C 2.331 179.361 176.870 0.267 0.000 1.113 564 L CA -0.013 55.004 54.840 0.296 0.000 0.861 564 L CB -0.327 41.834 42.059 0.171 0.000 1.012 564 L HN 0.087 nan 8.230 nan 0.000 0.461 565 A N 1.525 124.434 122.820 0.149 0.000 1.927 565 A HA -0.161 4.158 4.320 -0.003 0.000 0.220 565 A C -0.045 177.575 177.584 0.061 0.000 1.185 565 A CA 1.821 53.915 52.037 0.096 0.000 0.639 565 A CB -1.723 17.311 19.000 0.057 0.000 0.820 565 A HN 0.278 nan 8.150 nan 0.000 0.451 566 P HA -0.118 nan 4.420 nan 0.000 0.222 566 P C 0.612 177.792 177.300 -0.201 0.000 1.147 566 P CA 0.986 63.995 63.100 -0.153 0.000 0.790 566 P CB -0.147 31.386 31.700 -0.278 0.000 0.780 567 Y N -3.076 117.244 120.300 0.034 0.000 2.365 567 Y HA 0.052 4.600 4.550 -0.003 0.000 0.293 567 Y C 1.462 177.405 175.900 0.071 0.000 1.119 567 Y CA 0.862 58.988 58.100 0.043 0.000 1.203 567 Y CB 0.074 38.566 38.460 0.053 0.000 1.026 567 Y HN 0.015 nan 8.280 nan 0.000 0.549 568 H N -0.643 118.496 119.070 0.115 0.000 3.029 568 H HA 0.116 4.671 4.556 -0.003 0.000 0.358 568 H C 0.046 175.389 175.328 0.025 0.000 1.129 568 H CA -0.599 55.480 56.048 0.051 0.000 1.230 568 H CB 1.770 31.548 29.762 0.028 0.000 1.827 568 H HN 0.189 nan 8.280 nan 0.000 0.530 569 E N 3.786 124.053 120.200 0.111 0.000 2.333 569 E HA -0.090 4.258 4.350 -0.003 0.000 0.198 569 E C 1.640 178.359 176.600 0.199 0.000 1.007 569 E CA 0.592 57.063 56.400 0.119 0.000 0.845 569 E CB 0.271 29.986 29.700 0.025 0.000 0.766 569 E HN 0.617 nan 8.360 nan 0.000 0.507 570 I N -0.133 120.657 120.570 0.366 0.000 2.394 570 I HA -0.229 3.939 4.170 -0.003 0.000 0.251 570 I C 1.839 177.994 176.117 0.063 0.000 1.136 570 I CA 0.549 61.925 61.300 0.127 0.000 1.425 570 I CB 0.154 38.113 38.000 -0.069 0.000 1.079 570 I HN 0.032 nan 8.210 nan 0.000 0.425 571 V N 2.257 122.215 119.914 0.074 0.000 2.287 571 V HA -0.322 3.796 4.120 -0.003 0.000 0.248 571 V C 2.433 178.568 176.094 0.069 0.000 1.053 571 V CA 2.444 64.777 62.300 0.055 0.000 1.027 571 V CB -1.151 30.715 31.823 0.072 0.000 0.646 571 V HN 0.627 nan 8.190 nan 0.000 0.447 572 E N 0.507 120.750 120.200 0.071 0.000 2.077 572 E HA -0.253 4.095 4.350 -0.003 0.000 0.193 572 E C 1.936 178.591 176.600 0.091 0.000 0.989 572 E CA 1.688 58.126 56.400 0.063 0.000 0.800 572 E CB -0.531 29.191 29.700 0.037 0.000 0.746 572 E HN 0.602 nan 8.360 nan 0.000 0.452 573 N N 0.910 119.664 118.700 0.091 0.000 2.166 573 N HA -0.096 4.642 4.740 -0.003 0.000 0.186 573 N C 2.032 177.616 175.510 0.122 0.000 1.019 573 N CA 1.283 54.399 53.050 0.111 0.000 0.856 573 N CB -0.110 38.411 38.487 0.056 0.000 0.993 573 N HN 0.302 nan 8.380 nan 0.000 0.426 574 I N 1.136 121.757 120.570 0.085 0.000 2.315 574 I HA -0.209 3.959 4.170 -0.003 0.000 0.248 574 I C 2.163 178.380 176.117 0.166 0.000 1.117 574 I CA 0.703 62.062 61.300 0.097 0.000 1.404 574 I CB -0.127 37.910 38.000 0.062 0.000 1.071 574 I HN 0.060 nan 8.210 nan 0.000 0.419 575 L N -0.334 120.974 121.223 0.142 0.000 2.056 575 L HA -0.257 4.081 4.340 -0.003 0.000 0.207 575 L C 2.664 179.646 176.870 0.185 0.000 1.078 575 L CA 1.467 56.391 54.840 0.139 0.000 0.749 575 L CB -0.781 41.340 42.059 0.103 0.000 0.901 575 L HN 0.360 nan 8.230 nan 0.000 0.433 576 H N -1.359 117.754 119.070 0.073 0.000 2.357 576 H HA -0.263 4.292 4.556 -0.003 0.000 0.301 576 H C 2.290 177.658 175.328 0.067 0.000 1.082 576 H CA 1.687 57.768 56.048 0.056 0.000 1.342 576 H CB 0.145 29.936 29.762 0.048 0.000 1.389 576 H HN 0.292 nan 8.280 nan 0.000 0.511 577 Y N 1.484 121.783 120.300 -0.002 0.000 2.224 577 Y HA -0.197 4.351 4.550 -0.003 0.000 0.289 577 Y C 2.476 178.347 175.900 -0.047 0.000 1.146 577 Y CA 1.239 59.283 58.100 -0.094 0.000 1.182 577 Y CB -0.096 38.307 38.460 -0.095 0.000 0.983 577 Y HN 0.050 nan 8.280 nan 0.000 0.524 578 R N 0.377 120.923 120.500 0.077 0.000 2.081 578 R HA -0.204 4.134 4.340 -0.003 0.000 0.235 578 R C 2.298 178.577 176.300 -0.036 0.000 1.131 578 R CA 1.757 57.868 56.100 0.018 0.000 0.960 578 R CB -0.875 29.485 30.300 0.100 0.000 0.856 578 R HN 0.558 nan 8.270 nan 0.000 0.436 579 Q N 0.584 120.392 119.800 0.012 0.000 2.020 579 Q HA -0.098 4.240 4.340 -0.003 0.000 0.202 579 Q C 2.286 178.262 176.000 -0.040 0.000 0.982 579 Q CA 1.292 57.109 55.803 0.023 0.000 0.838 579 Q CB -0.042 28.753 28.738 0.095 0.000 0.899 579 Q HN 0.269 nan 8.270 nan 0.000 0.423 580 L N -0.207 120.944 121.223 -0.119 0.000 2.012 580 L HA -0.140 4.198 4.340 -0.003 0.000 0.210 580 L C 2.510 179.259 176.870 -0.201 0.000 1.073 580 L CA 1.226 55.962 54.840 -0.173 0.000 0.748 580 L CB -0.966 40.926 42.059 -0.278 0.000 0.891 580 L HN 0.444 nan 8.230 nan 0.000 0.431 581 G N -0.001 108.591 108.800 -0.347 0.000 2.450 581 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.220 581 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.220 581 G C 1.665 176.467 174.900 -0.163 0.000 1.130 581 G CA 1.012 45.901 45.100 -0.352 0.000 0.760 581 G HN 0.210 nan 8.290 nan 0.000 0.557 582 K N 0.408 120.754 120.400 -0.091 0.000 2.025 582 K HA 0.116 4.434 4.320 -0.003 0.000 0.207 582 K C 2.465 179.116 176.600 0.085 0.000 1.049 582 K CA 0.840 57.128 56.287 0.003 0.000 0.933 582 K CB -0.563 31.974 32.500 0.062 0.000 0.714 582 K HN 0.326 nan 8.250 nan 0.000 0.438 583 L N 0.418 121.709 121.223 0.114 0.000 2.046 583 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 583 L C 2.700 179.639 176.870 0.115 0.000 1.077 583 L CA 1.574 56.532 54.840 0.197 0.000 0.747 583 L CB -0.553 41.549 42.059 0.072 0.000 0.896 583 L HN 0.331 nan 8.230 nan 0.000 0.432 584 Q N 0.072 119.878 119.800 0.010 0.000 2.020 584 Q HA -0.154 4.184 4.340 -0.003 0.000 0.202 584 Q C 2.292 178.278 176.000 -0.023 0.000 0.982 584 Q CA 2.402 58.194 55.803 -0.019 0.000 0.838 584 Q CB -0.102 28.597 28.738 -0.066 0.000 0.899 584 Q HN 0.359 nan 8.270 nan 0.000 0.423 585 S N -0.802 114.868 115.700 -0.049 0.000 2.357 585 S HA -0.072 4.396 4.470 -0.003 0.000 0.221 585 S C 1.953 176.497 174.600 -0.093 0.000 1.031 585 S CA 1.476 59.639 58.200 -0.063 0.000 0.982 585 S CB -0.446 62.713 63.200 -0.069 0.000 0.853 585 S HN 0.483 nan 8.310 nan 0.000 0.458 586 T N 0.573 115.034 114.554 -0.155 0.000 2.852 586 T HA 0.094 4.442 4.350 -0.003 0.000 0.256 586 T C 1.310 175.768 174.700 -0.403 0.000 1.038 586 T CA 0.914 62.807 62.100 -0.346 0.000 1.141 586 T CB -0.270 68.240 68.868 -0.597 0.000 0.869 586 T HN 0.462 nan 8.240 nan 0.000 0.439 587 Y N -0.062 120.248 120.300 0.016 0.000 2.503 587 Y HA 0.297 4.846 4.550 -0.003 0.000 0.277 587 Y C 2.047 177.965 175.900 0.030 0.000 1.102 587 Y CA -0.201 57.923 58.100 0.041 0.000 1.261 587 Y CB 0.160 38.647 38.460 0.046 0.000 1.096 587 Y HN 0.103 nan 8.280 nan 0.000 0.546 588 I N 0.222 120.867 120.570 0.124 0.000 2.522 588 I HA -0.085 4.083 4.170 -0.003 0.000 0.240 588 I C 1.911 178.041 176.117 0.022 0.000 1.078 588 I CA 1.174 62.511 61.300 0.062 0.000 1.422 588 I CB -1.094 36.925 38.000 0.032 0.000 1.188 588 I HN 0.227 nan 8.210 nan 0.000 0.442 589 E N 1.115 121.316 120.200 0.001 0.000 2.106 589 E HA -0.110 4.238 4.350 -0.003 0.000 0.192 589 E C 2.218 178.807 176.600 -0.018 0.000 0.984 589 E CA 1.160 57.552 56.400 -0.013 0.000 0.806 589 E CB -0.337 29.350 29.700 -0.022 0.000 0.750 589 E HN 0.543 nan 8.360 nan 0.000 0.458 590 G N 1.763 110.546 108.800 -0.029 0.000 2.446 590 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.217 590 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.217 590 G C 1.617 176.512 174.900 -0.008 0.000 1.168 590 G CA 0.521 45.596 45.100 -0.040 0.000 0.771 590 G HN 0.067 nan 8.290 nan 0.000 0.551 591 L N -0.142 121.097 121.223 0.027 0.000 2.027 591 L HA 0.035 4.373 4.340 -0.003 0.000 0.206 591 L C 2.907 179.779 176.870 0.004 0.000 1.074 591 L CA 0.546 55.414 54.840 0.046 0.000 0.745 591 L CB -0.397 41.714 42.059 0.086 0.000 0.898 591 L HN 0.175 nan 8.230 nan 0.000 0.433 592 L N -0.286 120.933 121.223 -0.007 0.000 2.189 592 L HA -0.262 4.076 4.340 -0.003 0.000 0.214 592 L C 2.453 179.312 176.870 -0.018 0.000 1.097 592 L CA 1.300 56.127 54.840 -0.021 0.000 0.764 592 L CB -0.446 41.601 42.059 -0.020 0.000 0.900 592 L HN 0.257 nan 8.230 nan 0.000 0.436 593 K N -0.467 119.924 120.400 -0.014 0.000 2.296 593 K HA -0.053 4.265 4.320 -0.003 0.000 0.200 593 K C 1.586 178.177 176.600 -0.015 0.000 1.048 593 K CA 1.210 57.488 56.287 -0.016 0.000 0.966 593 K CB 0.191 32.680 32.500 -0.018 0.000 0.754 593 K HN 0.351 nan 8.250 nan 0.000 0.466 594 V N -2.340 117.568 119.914 -0.009 0.000 3.578 594 V HA 0.182 4.300 4.120 -0.003 0.000 0.290 594 V C 0.451 176.545 176.094 0.000 0.000 1.376 594 V CA -0.558 61.739 62.300 -0.005 0.000 1.083 594 V CB 0.213 32.036 31.823 0.000 0.000 0.911 594 V HN -0.228 nan 8.190 nan 0.000 0.433 595 V N 3.148 123.057 119.914 -0.009 0.000 2.555 595 V HA 0.324 4.442 4.120 -0.003 0.000 0.286 595 V C 0.799 176.896 176.094 0.005 0.000 1.044 595 V CA -0.430 61.862 62.300 -0.013 0.000 1.026 595 V CB 0.748 32.546 31.823 -0.041 0.000 0.981 595 V HN 0.488 nan 8.190 nan 0.000 0.480 596 R N 7.201 127.725 120.500 0.040 0.000 2.421 596 R HA 0.134 4.472 4.340 -0.003 0.000 0.305 596 R C -1.442 174.872 176.300 0.024 0.000 1.039 596 R CA -1.471 54.658 56.100 0.049 0.000 1.003 596 R CB 0.516 30.892 30.300 0.128 0.000 0.959 596 R HN 0.524 nan 8.270 nan 0.000 0.427 597 P HA -0.182 nan 4.420 nan 0.000 0.220 597 P C 0.403 177.707 177.300 0.006 0.000 1.148 597 P CA 1.273 64.373 63.100 0.001 0.000 0.803 597 P CB 0.304 32.001 31.700 -0.005 0.000 0.782 598 D N -0.099 120.313 120.400 0.020 0.000 2.162 598 D HA -0.089 4.549 4.640 -0.003 0.000 0.205 598 D C 1.654 177.968 176.300 0.023 0.000 0.964 598 D CA 1.872 55.886 54.000 0.024 0.000 0.847 598 D CB -1.352 39.470 40.800 0.037 0.000 0.988 598 D HN 0.239 nan 8.370 nan 0.000 0.480 599 T N -3.075 111.504 114.554 0.042 0.000 3.044 599 T HA 0.121 4.469 4.350 -0.003 0.000 0.250 599 T C 0.684 175.382 174.700 -0.003 0.000 1.081 599 T CA -0.254 61.861 62.100 0.026 0.000 1.040 599 T CB 0.095 69.003 68.868 0.067 0.000 0.962 599 T HN -0.106 nan 8.240 nan 0.000 0.506 600 K N 0.738 121.138 120.400 -0.001 0.000 3.129 600 K HA -0.117 4.201 4.320 -0.003 0.000 0.273 600 K C -0.499 176.066 176.600 -0.060 0.000 1.123 600 K CA 0.763 57.030 56.287 -0.033 0.000 0.800 600 K CB -2.000 30.473 32.500 -0.045 0.000 1.238 600 K HN 0.588 nan 8.250 nan 0.000 0.492 601 K N 0.107 120.482 120.400 -0.043 0.000 2.267 601 K HA 0.576 4.894 4.320 -0.003 0.000 0.246 601 K C 0.135 176.648 176.600 -0.146 0.000 0.954 601 K CA -0.901 55.302 56.287 -0.139 0.000 0.824 601 K CB 2.281 34.641 32.500 -0.233 0.000 1.167 601 K HN 0.024 nan 8.250 nan 0.000 0.431 602 V N -0.868 118.914 119.914 -0.220 0.000 2.483 602 V HA 0.426 4.544 4.120 -0.003 0.000 0.295 602 V C -0.584 175.310 176.094 -0.334 0.000 1.035 602 V CA -0.632 61.585 62.300 -0.138 0.000 0.896 602 V CB 1.361 33.177 31.823 -0.013 0.000 0.986 602 V HN 0.715 nan 8.190 nan 0.000 0.447 603 H N 2.608 121.592 119.070 -0.143 0.000 2.725 603 H HA 0.369 4.923 4.556 -0.003 0.000 0.283 603 H C 0.311 175.509 175.328 -0.217 0.000 1.110 603 H CA -0.194 55.680 56.048 -0.290 0.000 1.289 603 H CB 1.652 30.995 29.762 -0.698 0.000 1.400 603 H HN 0.877 nan 8.280 nan 0.000 0.493 604 T N 2.597 117.110 114.554 -0.069 0.000 2.766 604 T HA 0.333 4.681 4.350 -0.003 0.000 0.295 604 T C 0.537 175.213 174.700 -0.040 0.000 1.024 604 T CA -0.261 61.758 62.100 -0.136 0.000 1.018 604 T CB 0.316 68.956 68.868 -0.379 0.000 1.002 604 T HN 0.430 nan 8.240 nan 0.000 0.532 605 I N 2.654 123.129 120.570 -0.158 0.000 2.439 605 I HA 0.311 4.479 4.170 -0.003 0.000 0.285 605 I C -0.967 175.067 176.117 -0.138 0.000 1.021 605 I CA -0.677 60.579 61.300 -0.073 0.000 1.091 605 I CB 1.335 39.234 38.000 -0.168 0.000 1.242 605 I HN 0.554 nan 8.210 nan 0.000 0.439 606 F N 4.910 124.929 119.950 0.115 0.000 2.421 606 F HA 0.221 4.745 4.527 -0.004 0.000 0.358 606 F C 0.964 176.795 175.800 0.052 0.000 1.115 606 F CA -0.308 57.736 58.000 0.073 0.000 1.160 606 F CB 0.441 39.480 39.000 0.065 0.000 1.123 606 F HN 0.436 nan 8.300 nan 0.000 0.508 607 N N 3.909 122.718 118.700 0.182 0.000 2.402 607 N HA -0.005 4.733 4.740 -0.003 0.000 0.252 607 N C 0.565 176.094 175.510 0.032 0.000 1.118 607 N CA 0.215 53.313 53.050 0.081 0.000 0.945 607 N CB 0.910 39.423 38.487 0.043 0.000 1.147 607 N HN 0.765 nan 8.380 nan 0.000 0.495 608 Q N 2.709 122.485 119.800 -0.040 0.000 2.425 608 Q HA 0.163 4.501 4.340 -0.003 0.000 0.204 608 Q C -0.263 175.455 176.000 -0.469 0.000 0.933 608 Q CA 0.250 55.973 55.803 -0.132 0.000 0.939 608 Q CB 0.340 29.025 28.738 -0.089 0.000 1.044 608 Q HN 0.624 nan 8.270 nan 0.000 0.513 609 A N 0.620 123.087 122.820 -0.588 0.000 3.105 609 A HA 0.337 4.655 4.320 -0.003 0.000 0.297 609 A C 0.001 177.191 177.584 -0.657 0.000 0.977 609 A CA -0.375 50.926 52.037 -1.227 0.000 1.020 609 A CB 0.147 18.732 19.000 -0.690 0.000 1.098 609 A HN 0.449 nan 8.150 nan 0.000 0.497 610 L N -0.347 120.657 121.223 -0.365 0.000 2.664 610 L HA 0.249 4.588 4.340 -0.003 0.000 0.198 610 L C 1.269 178.238 176.870 0.164 0.000 1.057 610 L CA 0.997 55.832 54.840 -0.009 0.000 0.871 610 L CB 0.417 42.482 42.059 0.010 0.000 1.364 610 L HN 0.441 nan 8.230 nan 0.000 0.483 611 T N -1.480 113.181 114.554 0.179 0.000 2.926 611 T HA 0.020 4.368 4.350 -0.003 0.000 0.307 611 T C 0.770 175.619 174.700 0.249 0.000 1.059 611 T CA -0.401 61.814 62.100 0.192 0.000 1.122 611 T CB 0.940 69.900 68.868 0.153 0.000 0.972 611 T HN 0.257 nan 8.240 nan 0.000 0.545 612 Q N 1.732 121.614 119.800 0.136 0.000 2.435 612 Q HA 0.007 4.345 4.340 -0.003 0.000 0.207 612 Q C 2.175 178.193 176.000 0.029 0.000 0.956 612 Q CA 1.443 57.292 55.803 0.076 0.000 0.917 612 Q CB -0.372 28.386 28.738 0.034 0.000 0.997 612 Q HN 1.038 nan 8.270 nan 0.000 0.497 613 T N -4.879 109.707 114.554 0.052 0.000 3.022 613 T HA 0.391 4.739 4.350 -0.003 0.000 0.250 613 T C 1.321 176.048 174.700 0.046 0.000 1.060 613 T CA 0.640 62.757 62.100 0.027 0.000 1.013 613 T CB 0.720 69.600 68.868 0.020 0.000 0.982 613 T HN 0.309 nan 8.240 nan 0.000 0.508 614 G N 1.443 110.318 108.800 0.125 0.000 2.195 614 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.224 614 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.224 614 G C 0.192 175.198 174.900 0.177 0.000 0.990 614 G CA -0.396 44.804 45.100 0.167 0.000 0.639 614 G HN 0.618 nan 8.290 nan 0.000 0.514 615 R N -0.015 120.577 120.500 0.154 0.000 2.641 615 R HA 0.585 4.923 4.340 -0.003 0.000 0.269 615 R C 0.856 177.276 176.300 0.200 0.000 1.074 615 R CA -0.250 55.954 56.100 0.174 0.000 1.133 615 R CB 0.428 30.805 30.300 0.128 0.000 1.029 615 R HN 0.279 nan 8.270 nan 0.000 0.488 616 L N 0.644 122.002 121.223 0.225 0.000 2.456 616 L HA 0.298 4.636 4.340 -0.003 0.000 0.257 616 L C 0.591 177.627 176.870 0.278 0.000 1.162 616 L CA -0.197 54.762 54.840 0.197 0.000 0.808 616 L CB 1.285 43.432 42.059 0.147 0.000 1.136 616 L HN 0.721 nan 8.230 nan 0.000 0.466 617 S N -0.367 115.480 115.700 0.244 0.000 2.632 617 S HA 0.697 5.165 4.470 -0.003 0.000 0.289 617 S C -0.837 173.886 174.600 0.204 0.000 1.115 617 S CA -0.695 57.639 58.200 0.223 0.000 0.889 617 S CB 2.060 65.350 63.200 0.150 0.000 1.116 617 S HN 0.539 nan 8.310 nan 0.000 0.486 618 S N 0.590 116.357 115.700 0.111 0.000 2.541 618 S HA 0.845 5.313 4.470 -0.003 0.000 0.280 618 S C -0.800 173.774 174.600 -0.044 0.000 1.112 618 S CA -0.148 58.025 58.200 -0.045 0.000 0.925 618 S CB 1.300 64.441 63.200 -0.097 0.000 1.067 618 S HN 1.438 nan 8.310 nan 0.000 0.479 619 T N 0.399 114.897 114.554 -0.094 0.000 2.864 619 T HA 0.608 4.957 4.350 -0.003 0.000 0.299 619 T C -0.759 173.902 174.700 -0.066 0.000 1.166 619 T CA -0.781 61.287 62.100 -0.054 0.000 1.007 619 T CB 1.071 69.918 68.868 -0.034 0.000 1.219 619 T HN 0.688 nan 8.240 nan 0.000 0.506 620 E N 1.411 121.588 120.200 -0.038 0.000 2.183 620 E HA -0.136 4.212 4.350 -0.003 0.000 0.196 620 E C -2.321 174.267 176.600 -0.021 0.000 1.364 620 E CA 0.255 56.638 56.400 -0.029 0.000 0.700 620 E CB -0.926 28.752 29.700 -0.036 0.000 1.106 620 E HN 0.574 nan 8.360 nan 0.000 0.347 621 P HA 0.119 nan 4.420 nan 0.000 0.286 621 P C -0.678 176.621 177.300 -0.001 0.000 1.292 621 P CA -0.719 62.389 63.100 0.014 0.000 0.842 621 P CB 0.869 32.612 31.700 0.073 0.000 1.207 622 N N 1.060 119.775 118.700 0.025 0.000 2.402 622 N HA 0.103 4.841 4.740 -0.003 0.000 0.252 622 N C 0.403 175.964 175.510 0.084 0.000 1.118 622 N CA -0.013 53.058 53.050 0.034 0.000 0.945 622 N CB -0.556 37.964 38.487 0.056 0.000 1.147 622 N HN 0.307 nan 8.380 nan 0.000 0.495 623 L N 2.564 123.815 121.223 0.047 0.000 2.653 623 L HA 0.161 4.499 4.340 -0.003 0.000 0.231 623 L C 1.020 177.979 176.870 0.149 0.000 1.153 623 L CA 0.178 55.078 54.840 0.099 0.000 0.933 623 L CB 0.045 42.121 42.059 0.028 0.000 1.175 623 L HN 0.496 nan 8.230 nan 0.000 0.473 624 Q N 0.858 120.733 119.800 0.124 0.000 2.220 624 Q HA 0.093 4.431 4.340 -0.003 0.000 0.205 624 Q C 0.342 176.434 176.000 0.153 0.000 0.865 624 Q CA -0.042 55.830 55.803 0.116 0.000 0.960 624 Q CB 0.335 29.096 28.738 0.038 0.000 1.097 624 Q HN 0.443 nan 8.270 nan 0.000 0.493 625 N N -0.470 118.326 118.700 0.160 0.000 2.471 625 N HA 0.053 4.791 4.740 -0.003 0.000 0.270 625 N C -0.641 174.957 175.510 0.147 0.000 1.490 625 N CA -0.213 52.934 53.050 0.161 0.000 0.850 625 N CB 0.352 38.955 38.487 0.193 0.000 1.411 625 N HN -0.060 nan 8.380 nan 0.000 0.488 626 I N 1.856 122.441 120.570 0.025 0.000 2.556 626 I HA 0.283 4.451 4.170 -0.003 0.000 0.284 626 I C -1.791 174.105 176.117 -0.368 0.000 1.114 626 I CA -1.875 59.303 61.300 -0.203 0.000 1.418 626 I CB 0.000 37.799 38.000 -0.335 0.000 1.394 626 I HN -0.083 nan 8.210 nan 0.000 0.552 627 P HA -0.026 nan 4.420 nan 0.000 0.264 627 P C 0.370 177.488 177.300 -0.302 0.000 1.173 627 P CA 0.525 63.393 63.100 -0.386 0.000 0.761 627 P CB 0.862 32.288 31.700 -0.456 0.000 0.794 628 I N 1.488 121.938 120.570 -0.200 0.000 5.119 628 I HA 0.141 4.309 4.170 -0.003 0.000 0.327 628 I C 1.974 178.030 176.117 -0.101 0.000 1.185 628 I CA 0.360 61.556 61.300 -0.173 0.000 1.452 628 I CB -0.082 37.807 38.000 -0.185 0.000 1.617 628 I HN 0.075 nan 8.210 nan 0.000 0.531 629 R N 0.838 121.295 120.500 -0.071 0.000 2.070 629 R HA 0.044 4.382 4.340 -0.003 0.000 0.232 629 R C 0.238 176.520 176.300 -0.030 0.000 1.138 629 R CA 1.247 57.326 56.100 -0.036 0.000 0.936 629 R CB -0.228 30.065 30.300 -0.012 0.000 0.839 629 R HN 0.220 nan 8.270 nan 0.000 0.429 630 L N 1.353 122.556 121.223 -0.032 0.000 2.305 630 L HA 0.093 4.431 4.340 -0.003 0.000 0.281 630 L C 1.176 178.032 176.870 -0.023 0.000 1.085 630 L CA -0.476 54.352 54.840 -0.021 0.000 0.813 630 L CB 1.566 43.618 42.059 -0.011 0.000 1.157 630 L HN 0.218 nan 8.230 nan 0.000 0.436 631 E N 2.246 122.442 120.200 -0.006 0.000 2.070 631 E HA -0.254 4.094 4.350 -0.003 0.000 0.197 631 E C 1.557 178.152 176.600 -0.009 0.000 1.004 631 E CA 1.978 58.387 56.400 0.014 0.000 0.805 631 E CB 0.216 29.929 29.700 0.021 0.000 0.744 631 E HN 0.659 nan 8.360 nan 0.000 0.451 632 E N -0.735 119.457 120.200 -0.015 0.000 2.097 632 E HA -0.142 4.206 4.350 -0.003 0.000 0.196 632 E C 2.041 178.608 176.600 -0.055 0.000 1.000 632 E CA 1.483 57.868 56.400 -0.025 0.000 0.804 632 E CB -0.620 29.084 29.700 0.007 0.000 0.740 632 E HN 0.445 nan 8.360 nan 0.000 0.454 633 G N 0.266 109.025 108.800 -0.067 0.000 2.430 633 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.216 633 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.216 633 G C 1.500 176.307 174.900 -0.156 0.000 1.146 633 G CA 0.407 45.431 45.100 -0.127 0.000 0.793 633 G HN 0.102 nan 8.290 nan 0.000 0.537 634 R N 0.722 121.161 120.500 -0.102 0.000 2.139 634 R HA -0.067 4.272 4.340 -0.003 0.000 0.243 634 R C 2.162 178.435 176.300 -0.045 0.000 1.145 634 R CA 1.413 57.479 56.100 -0.056 0.000 0.976 634 R CB -0.195 30.141 30.300 0.059 0.000 0.866 634 R HN 0.227 nan 8.270 nan 0.000 0.449 635 K N 0.188 120.495 120.400 -0.156 0.000 2.442 635 K HA -0.079 4.239 4.320 -0.003 0.000 0.198 635 K C 1.681 178.164 176.600 -0.195 0.000 1.044 635 K CA 0.454 56.534 56.287 -0.344 0.000 0.948 635 K CB 0.054 32.373 32.500 -0.300 0.000 0.762 635 K HN 0.247 nan 8.250 nan 0.000 0.472 636 I N 1.056 121.561 120.570 -0.108 0.000 2.361 636 I HA -0.237 3.931 4.170 -0.003 0.000 0.251 636 I C 1.841 178.040 176.117 0.137 0.000 1.133 636 I CA 1.404 62.700 61.300 -0.007 0.000 1.413 636 I CB -0.698 37.278 38.000 -0.040 0.000 1.073 636 I HN 0.180 nan 8.210 nan 0.000 0.424 637 R N 0.510 121.052 120.500 0.070 0.000 2.285 637 R HA -0.123 4.215 4.340 -0.003 0.000 0.213 637 R C 1.914 178.424 176.300 0.351 0.000 1.068 637 R CA 0.521 56.749 56.100 0.213 0.000 1.004 637 R CB -0.180 30.020 30.300 -0.167 0.000 0.873 637 R HN 0.560 nan 8.270 nan 0.000 0.467 638 Q N -0.104 119.780 119.800 0.139 0.000 2.369 638 Q HA -0.003 4.335 4.340 -0.003 0.000 0.206 638 Q C 1.804 177.878 176.000 0.123 0.000 0.963 638 Q CA 1.005 56.870 55.803 0.104 0.000 0.894 638 Q CB 0.177 28.849 28.738 -0.110 0.000 0.965 638 Q HN 0.325 nan 8.270 nan 0.000 0.475 639 A N 0.204 123.098 122.820 0.122 0.000 2.119 639 A HA 0.029 4.347 4.320 -0.003 0.000 0.216 639 A C 0.244 177.750 177.584 -0.129 0.000 1.152 639 A CA 0.204 52.219 52.037 -0.037 0.000 0.708 639 A CB 0.042 18.956 19.000 -0.144 0.000 0.805 639 A HN 0.180 nan 8.150 nan 0.000 0.460 640 F N 0.677 120.739 119.950 0.186 0.000 2.371 640 F HA 0.450 4.975 4.527 -0.003 0.000 0.363 640 F C 0.343 176.250 175.800 0.179 0.000 1.122 640 F CA -0.518 57.608 58.000 0.210 0.000 1.129 640 F CB 1.332 40.570 39.000 0.397 0.000 1.173 640 F HN 0.064 nan 8.300 nan 0.000 0.489 641 V N 1.761 121.788 119.914 0.189 0.000 3.113 641 V HA 0.747 4.865 4.120 -0.003 0.000 0.316 641 V C -2.822 173.343 176.094 0.117 0.000 1.125 641 V CA -3.270 59.120 62.300 0.150 0.000 1.026 641 V CB 1.825 33.698 31.823 0.083 0.000 1.080 641 V HN 0.318 nan 8.190 nan 0.000 0.444 642 P HA 0.205 nan 4.420 nan 0.000 0.269 642 P C 0.709 178.017 177.300 0.013 0.000 1.215 642 P CA 0.257 63.430 63.100 0.122 0.000 0.780 642 P CB 0.737 32.562 31.700 0.207 0.000 0.898 643 S N -0.277 115.381 115.700 -0.070 0.000 2.562 643 S HA 0.056 4.524 4.470 -0.003 0.000 0.221 643 S C 0.369 174.783 174.600 -0.310 0.000 0.975 643 S CA 0.366 58.461 58.200 -0.176 0.000 0.918 643 S CB -0.383 62.705 63.200 -0.186 0.000 0.772 643 S HN 0.467 nan 8.310 nan 0.000 0.531 644 E N 0.843 120.781 120.200 -0.436 0.000 2.393 644 E HA 0.464 4.813 4.350 -0.003 0.000 0.273 644 E C -1.117 175.346 176.600 -0.229 0.000 0.918 644 E CA -0.827 55.258 56.400 -0.525 0.000 0.773 644 E CB 2.099 31.080 29.700 -1.199 0.000 1.275 644 E HN 0.152 nan 8.360 nan 0.000 0.451 645 S N 1.776 117.407 115.700 -0.115 0.000 2.560 645 S HA 0.019 4.487 4.470 -0.003 0.000 0.284 645 S C -0.095 174.604 174.600 0.166 0.000 1.327 645 S CA -0.090 58.126 58.200 0.027 0.000 1.055 645 S CB 0.115 63.325 63.200 0.018 0.000 0.868 645 S HN 0.660 nan 8.310 nan 0.000 0.506 646 D N -0.625 119.881 120.400 0.177 0.000 2.945 646 D HA -0.136 4.502 4.640 -0.003 0.000 0.225 646 D C -0.918 175.568 176.300 0.310 0.000 1.158 646 D CA 1.049 55.172 54.000 0.205 0.000 0.805 646 D CB -1.125 39.771 40.800 0.161 0.000 1.098 646 D HN 0.549 nan 8.370 nan 0.000 0.426 647 W N 0.016 121.316 121.300 -0.000 0.000 2.576 647 W HA 0.727 5.385 4.660 -0.003 0.000 0.360 647 W C 0.551 177.079 176.519 0.016 0.000 1.109 647 W CA -0.439 56.896 57.345 -0.016 0.000 1.237 647 W CB 0.780 30.221 29.460 -0.033 0.000 1.369 647 W HN -0.178 nan 8.180 nan 0.000 0.609 648 L N 2.820 124.154 121.223 0.184 0.000 2.359 648 L HA 0.508 4.846 4.340 -0.003 0.000 0.256 648 L C -0.685 176.298 176.870 0.188 0.000 1.026 648 L CA -1.361 53.588 54.840 0.182 0.000 0.828 648 L CB 1.733 43.888 42.059 0.160 0.000 1.406 648 L HN -0.002 nan 8.230 nan 0.000 0.413 649 I N 1.471 122.177 120.570 0.226 0.000 2.353 649 I HA 0.291 4.459 4.170 -0.003 0.000 0.293 649 I C -0.679 175.610 176.117 0.287 0.000 0.992 649 I CA 0.025 61.453 61.300 0.213 0.000 1.268 649 I CB 1.009 39.128 38.000 0.198 0.000 1.387 649 I HN 0.356 nan 8.210 nan 0.000 0.478 650 F N 5.723 125.728 119.950 0.092 0.000 2.493 650 F HA 0.726 5.251 4.527 -0.003 0.000 0.329 650 F C -0.406 175.452 175.800 0.095 0.000 1.126 650 F CA -0.465 57.611 58.000 0.126 0.000 0.937 650 F CB 1.486 40.497 39.000 0.019 0.000 1.146 650 F HN 0.509 nan 8.300 nan 0.000 0.442 651 A N 4.582 127.304 122.820 -0.163 0.000 2.356 651 A HA 0.910 5.228 4.320 -0.003 0.000 0.310 651 A C -1.506 176.000 177.584 -0.130 0.000 1.075 651 A CA -0.375 51.651 52.037 -0.018 0.000 0.746 651 A CB 1.126 20.194 19.000 0.112 0.000 1.221 651 A HN 1.190 nan 8.150 nan 0.000 0.443 652 A N 2.861 125.698 122.820 0.029 0.000 2.343 652 A HA 0.750 5.068 4.320 -0.003 0.000 0.308 652 A C -1.119 176.459 177.584 -0.011 0.000 1.092 652 A CA -0.489 51.563 52.037 0.026 0.000 0.751 652 A CB 0.930 20.000 19.000 0.117 0.000 1.203 652 A HN 0.912 nan 8.150 nan 0.000 0.452 653 D N 1.636 122.025 120.400 -0.018 0.000 2.646 653 D HA 0.371 5.009 4.640 -0.003 0.000 0.245 653 D C -1.236 175.052 176.300 -0.019 0.000 1.099 653 D CA -0.327 53.673 54.000 0.000 0.000 0.849 653 D CB 0.980 41.827 40.800 0.078 0.000 1.448 653 D HN 0.430 nan 8.370 nan 0.000 0.489 654 Y N 0.623 120.953 120.300 0.050 0.000 2.442 654 Y HA 0.126 4.674 4.550 -0.003 0.000 0.330 654 Y C 1.426 177.340 175.900 0.023 0.000 1.129 654 Y CA 0.150 58.265 58.100 0.025 0.000 1.365 654 Y CB 1.164 39.627 38.460 0.005 0.000 1.233 654 Y HN 0.312 nan 8.280 nan 0.000 0.529 655 S N 4.619 120.424 115.700 0.176 0.000 2.430 655 S HA 0.090 4.558 4.470 -0.003 0.000 0.289 655 S C -0.244 174.404 174.600 0.081 0.000 1.143 655 S CA -0.712 57.558 58.200 0.116 0.000 1.067 655 S CB 0.052 63.307 63.200 0.093 0.000 0.964 655 S HN 0.756 nan 8.310 nan 0.000 0.485 656 Q N 2.861 122.712 119.800 0.086 0.000 2.453 656 Q HA -0.229 4.109 4.340 -0.003 0.000 0.294 656 Q C 0.698 176.659 176.000 -0.066 0.000 1.295 656 Q CA 0.827 56.663 55.803 0.055 0.000 0.853 656 Q CB -2.221 26.592 28.738 0.125 0.000 1.193 656 Q HN 0.916 nan 8.270 nan 0.000 0.461 657 I N -0.600 119.938 120.570 -0.052 0.000 2.286 657 I HA -0.287 3.881 4.170 -0.003 0.000 0.248 657 I C 2.079 178.095 176.117 -0.168 0.000 1.115 657 I CA 1.688 62.887 61.300 -0.168 0.000 1.392 657 I CB 0.184 38.038 38.000 -0.242 0.000 1.065 657 I HN 0.333 nan 8.210 nan 0.000 0.418 658 E N 0.500 120.650 120.200 -0.083 0.000 2.077 658 E HA -0.219 4.129 4.350 -0.003 0.000 0.193 658 E C 2.261 178.835 176.600 -0.043 0.000 0.989 658 E CA 1.308 57.676 56.400 -0.052 0.000 0.800 658 E CB -0.109 29.591 29.700 0.000 0.000 0.746 658 E HN 0.532 nan 8.360 nan 0.000 0.452 659 L N 0.367 121.585 121.223 -0.008 0.000 2.141 659 L HA -0.129 4.209 4.340 -0.003 0.000 0.209 659 L C 2.474 179.321 176.870 -0.038 0.000 1.094 659 L CA 0.900 55.785 54.840 0.076 0.000 0.763 659 L CB -0.156 42.068 42.059 0.275 0.000 0.908 659 L HN 0.036 nan 8.230 nan 0.000 0.437 660 R N -0.977 119.283 120.500 -0.401 0.000 2.090 660 R HA -0.088 4.250 4.340 -0.003 0.000 0.228 660 R C 2.223 178.375 176.300 -0.246 0.000 1.110 660 R CA 0.851 56.569 56.100 -0.637 0.000 0.973 660 R CB -0.283 29.563 30.300 -0.756 0.000 0.869 660 R HN 0.144 nan 8.270 nan 0.000 0.440 661 V N 1.338 121.138 119.914 -0.190 0.000 2.358 661 V HA -0.207 3.911 4.120 -0.003 0.000 0.246 661 V C 2.127 178.181 176.094 -0.066 0.000 1.047 661 V CA 1.381 63.608 62.300 -0.123 0.000 1.035 661 V CB -0.368 31.374 31.823 -0.136 0.000 0.658 661 V HN 0.239 nan 8.190 nan 0.000 0.452 662 L N 1.115 122.290 121.223 -0.080 0.000 2.017 662 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 662 L C 2.449 179.275 176.870 -0.073 0.000 1.073 662 L CA 2.480 57.249 54.840 -0.119 0.000 0.745 662 L CB -1.019 41.013 42.059 -0.046 0.000 0.894 662 L HN 0.215 nan 8.230 nan 0.000 0.432 663 A N -1.247 121.595 122.820 0.037 0.000 1.908 663 A HA -0.321 3.997 4.320 -0.003 0.000 0.218 663 A C 2.287 179.903 177.584 0.053 0.000 1.181 663 A CA 1.938 54.036 52.037 0.102 0.000 0.627 663 A CB -1.113 18.041 19.000 0.258 0.000 0.818 663 A HN 0.782 nan 8.150 nan 0.000 0.445 664 H N -0.296 118.742 119.070 -0.053 0.000 2.299 664 H HA -0.015 4.539 4.556 -0.003 0.000 0.302 664 H C 1.763 177.046 175.328 -0.076 0.000 1.078 664 H CA 2.068 58.080 56.048 -0.060 0.000 1.323 664 H CB -0.242 29.469 29.762 -0.086 0.000 1.381 664 H HN 0.399 nan 8.280 nan 0.000 0.498 665 I N 0.235 120.743 120.570 -0.105 0.000 2.286 665 I HA -0.198 3.970 4.170 -0.003 0.000 0.248 665 I C 2.534 178.519 176.117 -0.221 0.000 1.115 665 I CA 1.098 62.282 61.300 -0.194 0.000 1.392 665 I CB -0.347 37.512 38.000 -0.234 0.000 1.065 665 I HN 0.459 nan 8.210 nan 0.000 0.418 666 A N -0.428 122.252 122.820 -0.232 0.000 2.123 666 A HA -0.059 4.260 4.320 -0.003 0.000 0.214 666 A C 1.061 178.636 177.584 -0.016 0.000 1.152 666 A CA 0.240 52.229 52.037 -0.081 0.000 0.728 666 A CB -0.260 18.719 19.000 -0.034 0.000 0.814 666 A HN 0.494 nan 8.150 nan 0.000 0.464 667 E N 0.524 120.688 120.200 -0.059 0.000 2.297 667 E HA -0.184 4.164 4.350 -0.003 0.000 0.228 667 E C -0.674 175.942 176.600 0.026 0.000 1.213 667 E CA 0.627 57.006 56.400 -0.035 0.000 0.712 667 E CB -1.294 28.373 29.700 -0.055 0.000 1.202 667 E HN 0.726 nan 8.360 nan 0.000 0.376 668 D N 0.682 121.121 120.400 0.065 0.000 2.325 668 D HA -0.000 4.638 4.640 -0.003 0.000 0.251 668 D C 0.795 177.156 176.300 0.102 0.000 1.196 668 D CA -0.252 53.814 54.000 0.110 0.000 0.866 668 D CB 0.734 41.645 40.800 0.184 0.000 1.101 668 D HN 0.046 nan 8.370 nan 0.000 0.476 669 D N 3.494 123.934 120.400 0.067 0.000 2.104 669 D HA -0.211 4.427 4.640 -0.003 0.000 0.194 669 D C 1.487 177.818 176.300 0.052 0.000 0.994 669 D CA 0.998 55.026 54.000 0.046 0.000 0.830 669 D CB 0.048 40.858 40.800 0.016 0.000 0.959 669 D HN 0.479 nan 8.370 nan 0.000 0.452 670 N N 0.553 119.279 118.700 0.044 0.000 2.084 670 N HA -0.142 4.597 4.740 -0.003 0.000 0.190 670 N C 1.766 177.360 175.510 0.140 0.000 1.030 670 N CA 0.618 53.678 53.050 0.016 0.000 0.849 670 N CB -0.433 37.950 38.487 -0.173 0.000 1.012 670 N HN 0.061 nan 8.380 nan 0.000 0.423 671 L N 0.337 121.732 121.223 0.286 0.000 2.093 671 L HA 0.066 4.404 4.340 -0.003 0.000 0.208 671 L C 2.184 179.142 176.870 0.148 0.000 1.085 671 L CA 1.381 56.346 54.840 0.210 0.000 0.755 671 L CB -0.433 41.725 42.059 0.164 0.000 0.904 671 L HN 0.275 nan 8.230 nan 0.000 0.435 672 M N -1.224 118.475 119.600 0.166 0.000 2.132 672 M HA -0.179 4.299 4.480 -0.003 0.000 0.263 672 M C 2.145 178.527 176.300 0.136 0.000 1.065 672 M CA 1.702 57.111 55.300 0.182 0.000 1.122 672 M CB -0.347 32.327 32.600 0.122 0.000 1.365 672 M HN 0.217 nan 8.290 nan 0.000 0.411 673 E N 0.967 121.213 120.200 0.076 0.000 2.110 673 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 673 E C 1.802 178.412 176.600 0.016 0.000 0.988 673 E CA 1.789 58.214 56.400 0.042 0.000 0.804 673 E CB -0.132 29.578 29.700 0.016 0.000 0.745 673 E HN 0.388 nan 8.360 nan 0.000 0.458 674 A N -0.160 122.640 122.820 -0.034 0.000 1.883 674 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 674 A C 2.162 179.650 177.584 -0.160 0.000 1.186 674 A CA 1.581 53.531 52.037 -0.146 0.000 0.624 674 A CB -1.057 17.780 19.000 -0.272 0.000 0.822 674 A HN 0.418 nan 8.150 nan 0.000 0.444 675 F N -0.620 119.346 119.950 0.026 0.000 2.325 675 F HA -0.063 4.462 4.527 -0.003 0.000 0.299 675 F C 2.586 178.397 175.800 0.018 0.000 1.090 675 F CA 1.072 59.081 58.000 0.016 0.000 1.392 675 F CB -0.074 38.935 39.000 0.015 0.000 1.053 675 F HN 0.098 nan 8.300 nan 0.000 0.521 676 R N 0.064 120.674 120.500 0.183 0.000 2.148 676 R HA -0.046 4.292 4.340 -0.003 0.000 0.227 676 R C 1.702 178.048 176.300 0.076 0.000 1.103 676 R CA 0.876 57.045 56.100 0.114 0.000 0.983 676 R CB -0.165 30.186 30.300 0.085 0.000 0.874 676 R HN 0.231 nan 8.270 nan 0.000 0.451 677 R N 0.347 120.879 120.500 0.054 0.000 2.317 677 R HA -0.008 4.330 4.340 -0.003 0.000 0.208 677 R C -0.191 176.129 176.300 0.033 0.000 0.914 677 R CA 0.081 56.198 56.100 0.029 0.000 1.060 677 R CB 0.127 30.429 30.300 0.004 0.000 1.015 677 R HN 0.051 nan 8.270 nan 0.000 0.498 678 D N 1.269 121.709 120.400 0.067 0.000 2.686 678 D HA -0.180 4.458 4.640 -0.003 0.000 0.235 678 D C -0.705 175.613 176.300 0.031 0.000 1.160 678 D CA 0.584 54.635 54.000 0.085 0.000 0.645 678 D CB -0.889 39.957 40.800 0.078 0.000 1.039 678 D HN 0.205 nan 8.370 nan 0.000 0.423 679 L N -0.068 121.141 121.223 -0.024 0.000 2.466 679 L HA 0.211 4.549 4.340 -0.003 0.000 0.257 679 L C 1.206 178.033 176.870 -0.071 0.000 1.189 679 L CA -0.450 54.359 54.840 -0.053 0.000 0.813 679 L CB 0.358 42.366 42.059 -0.085 0.000 1.118 679 L HN 0.117 nan 8.230 nan 0.000 0.471 680 D N 1.299 121.666 120.400 -0.055 0.000 2.344 680 D HA -0.014 4.624 4.640 -0.003 0.000 0.253 680 D C 0.806 177.034 176.300 -0.120 0.000 1.255 680 D CA -0.138 53.828 54.000 -0.057 0.000 0.894 680 D CB 1.056 41.849 40.800 -0.013 0.000 1.067 680 D HN 0.393 nan 8.370 nan 0.000 0.492 681 I N 5.480 125.914 120.570 -0.227 0.000 2.361 681 I HA -0.264 3.904 4.170 -0.003 0.000 0.251 681 I C 1.804 177.801 176.117 -0.200 0.000 1.133 681 I CA 1.502 62.613 61.300 -0.315 0.000 1.413 681 I CB -0.211 37.524 38.000 -0.443 0.000 1.073 681 I HN 0.496 nan 8.210 nan 0.000 0.424 682 H N -0.573 118.469 119.070 -0.046 0.000 2.395 682 H HA -0.016 4.538 4.556 -0.003 0.000 0.299 682 H C 2.216 177.521 175.328 -0.038 0.000 1.070 682 H CA 1.821 57.833 56.048 -0.060 0.000 1.356 682 H CB -0.911 28.805 29.762 -0.077 0.000 1.401 682 H HN 0.297 nan 8.280 nan 0.000 0.524 683 T N 1.066 115.669 114.554 0.082 0.000 2.777 683 T HA -0.118 4.230 4.350 -0.003 0.000 0.266 683 T C 2.107 176.823 174.700 0.027 0.000 1.040 683 T CA 1.552 63.681 62.100 0.048 0.000 1.141 683 T CB 0.094 68.978 68.868 0.027 0.000 0.868 683 T HN 0.140 nan 8.240 nan 0.000 0.444 684 K N 1.298 121.698 120.400 -0.000 0.000 2.057 684 K HA -0.048 4.270 4.320 -0.003 0.000 0.207 684 K C 2.222 178.843 176.600 0.035 0.000 1.049 684 K CA 1.624 57.909 56.287 -0.004 0.000 0.931 684 K CB -0.941 31.537 32.500 -0.037 0.000 0.714 684 K HN 0.228 nan 8.250 nan 0.000 0.440 685 T N 0.359 114.959 114.554 0.075 0.000 2.746 685 T HA -0.068 4.280 4.350 -0.003 0.000 0.267 685 T C 1.804 176.493 174.700 -0.019 0.000 1.039 685 T CA 1.355 63.535 62.100 0.132 0.000 1.142 685 T CB -0.471 68.485 68.868 0.147 0.000 0.866 685 T HN 0.380 nan 8.240 nan 0.000 0.444 686 A N 1.392 124.205 122.820 -0.012 0.000 1.902 686 A HA -0.053 4.265 4.320 -0.003 0.000 0.217 686 A C 2.333 179.939 177.584 0.038 0.000 1.181 686 A CA 1.484 53.526 52.037 0.007 0.000 0.623 686 A CB -0.689 18.418 19.000 0.178 0.000 0.818 686 A HN 0.450 nan 8.150 nan 0.000 0.443 687 M N -0.550 119.067 119.600 0.028 0.000 2.108 687 M HA -0.180 4.298 4.480 -0.003 0.000 0.261 687 M C 1.543 177.817 176.300 -0.043 0.000 1.066 687 M CA 1.841 57.150 55.300 0.014 0.000 1.107 687 M CB -0.527 32.069 32.600 -0.007 0.000 1.356 687 M HN 0.317 nan 8.290 nan 0.000 0.406 688 D N 0.507 120.844 120.400 -0.105 0.000 2.103 688 D HA -0.079 4.559 4.640 -0.003 0.000 0.199 688 D C 1.876 178.052 176.300 -0.207 0.000 0.978 688 D CA 1.327 55.219 54.000 -0.180 0.000 0.829 688 D CB -0.415 40.208 40.800 -0.295 0.000 0.981 688 D HN 0.530 nan 8.370 nan 0.000 0.464 689 I N -2.645 117.745 120.570 -0.300 0.000 2.546 689 I HA -0.078 4.090 4.170 -0.003 0.000 0.255 689 I C 1.021 176.870 176.117 -0.448 0.000 1.163 689 I CA 1.122 62.163 61.300 -0.432 0.000 1.457 689 I CB -0.278 37.331 38.000 -0.653 0.000 1.092 689 I HN -0.228 nan 8.210 nan 0.000 0.434 690 F N 1.581 121.484 119.950 -0.078 0.000 2.695 690 F HA 0.328 4.853 4.527 -0.003 0.000 0.303 690 F C 0.545 176.320 175.800 -0.042 0.000 1.091 690 F CA -0.880 57.081 58.000 -0.065 0.000 1.300 690 F CB -0.645 38.303 39.000 -0.087 0.000 1.071 690 F HN 0.115 nan 8.300 nan 0.000 0.578 691 Q N 1.072 120.911 119.800 0.065 0.000 2.434 691 Q HA -0.109 4.229 4.340 -0.003 0.000 0.366 691 Q C -0.691 175.337 176.000 0.046 0.000 1.398 691 Q CA 0.506 56.327 55.803 0.029 0.000 1.074 691 Q CB -1.397 27.354 28.738 0.021 0.000 1.236 691 Q HN 0.336 nan 8.270 nan 0.000 0.329 692 V N -2.886 117.054 119.914 0.043 0.000 3.188 692 V HA 0.837 4.955 4.120 -0.003 0.000 0.305 692 V C 0.249 176.352 176.094 0.015 0.000 1.232 692 V CA -0.471 61.848 62.300 0.032 0.000 1.043 692 V CB 2.180 34.031 31.823 0.047 0.000 1.068 692 V HN 0.442 nan 8.190 nan 0.000 0.439 693 S N -0.277 115.427 115.700 0.006 0.000 2.645 693 S HA 0.322 4.790 4.470 -0.003 0.000 0.266 693 S C 0.965 175.566 174.600 0.003 0.000 1.258 693 S CA 0.554 58.753 58.200 -0.001 0.000 0.990 693 S CB 1.077 64.274 63.200 -0.005 0.000 0.967 693 S HN 1.125 nan 8.310 nan 0.000 0.556 694 E N 0.423 120.622 120.200 -0.002 0.000 2.085 694 E HA -0.248 4.100 4.350 -0.003 0.000 0.194 694 E C 0.891 177.492 176.600 0.001 0.000 0.994 694 E CA 1.633 58.034 56.400 0.001 0.000 0.801 694 E CB -0.257 29.441 29.700 -0.004 0.000 0.743 694 E HN 0.712 nan 8.360 nan 0.000 0.453 695 D N 0.259 120.658 120.400 -0.002 0.000 2.310 695 D HA -0.114 4.524 4.640 -0.003 0.000 0.212 695 D C 1.035 177.331 176.300 -0.006 0.000 0.965 695 D CA 0.808 54.805 54.000 -0.005 0.000 0.879 695 D CB 0.034 40.831 40.800 -0.006 0.000 0.921 695 D HN 0.400 nan 8.370 nan 0.000 0.510 696 E N 0.120 120.318 120.200 -0.004 0.000 2.489 696 E HA 0.049 4.397 4.350 -0.003 0.000 0.193 696 E C 0.082 176.675 176.600 -0.010 0.000 1.057 696 E CA -0.124 56.271 56.400 -0.008 0.000 0.866 696 E CB 0.953 30.650 29.700 -0.004 0.000 0.916 696 E HN -0.031 nan 8.360 nan 0.000 0.500 697 V N 3.074 122.989 119.914 0.001 0.000 2.405 697 V HA 0.026 4.144 4.120 -0.003 0.000 0.264 697 V C 0.699 176.783 176.094 -0.017 0.000 1.048 697 V CA -0.191 62.112 62.300 0.005 0.000 0.966 697 V CB 0.470 32.311 31.823 0.030 0.000 1.015 697 V HN 0.210 nan 8.190 nan 0.000 0.477 698 T N 3.640 118.167 114.554 -0.046 0.000 2.874 698 T HA 0.340 4.688 4.350 -0.003 0.000 0.281 698 T C -1.710 172.962 174.700 -0.046 0.000 0.994 698 T CA -1.875 60.193 62.100 -0.052 0.000 1.015 698 T CB 1.465 70.286 68.868 -0.078 0.000 1.028 698 T HN 0.353 nan 8.240 nan 0.000 0.523 699 P HA -0.085 nan 4.420 nan 0.000 0.216 699 P C 1.410 178.682 177.300 -0.046 0.000 1.150 699 P CA 0.894 63.974 63.100 -0.034 0.000 0.837 699 P CB -0.016 31.666 31.700 -0.030 0.000 0.786 700 N N -1.299 117.364 118.700 -0.062 0.000 2.244 700 N HA -0.087 4.651 4.740 -0.003 0.000 0.183 700 N C 1.597 177.052 175.510 -0.090 0.000 1.016 700 N CA 1.181 54.189 53.050 -0.071 0.000 0.866 700 N CB -0.553 37.888 38.487 -0.078 0.000 0.980 700 N HN 0.039 nan 8.380 nan 0.000 0.430 701 M N -0.544 118.979 119.600 -0.129 0.000 2.175 701 M HA -0.073 4.405 4.480 -0.003 0.000 0.264 701 M C 2.255 178.603 176.300 0.080 0.000 1.063 701 M CA 1.079 56.297 55.300 -0.136 0.000 1.119 701 M CB -0.107 32.366 32.600 -0.212 0.000 1.377 701 M HN 0.124 nan 8.290 nan 0.000 0.415 702 R N 0.482 120.993 120.500 0.019 0.000 2.075 702 R HA -0.131 4.207 4.340 -0.003 0.000 0.232 702 R C 2.313 178.572 176.300 -0.067 0.000 1.126 702 R CA 1.442 57.548 56.100 0.009 0.000 0.963 702 R CB -0.158 30.144 30.300 0.003 0.000 0.858 702 R HN 0.246 nan 8.270 nan 0.000 0.435 703 R N 0.465 120.920 120.500 -0.076 0.000 2.083 703 R HA -0.183 4.155 4.340 -0.003 0.000 0.237 703 R C 2.131 178.351 176.300 -0.134 0.000 1.137 703 R CA 2.147 58.176 56.100 -0.118 0.000 0.951 703 R CB -0.118 30.140 30.300 -0.071 0.000 0.851 703 R HN 0.404 nan 8.270 nan 0.000 0.434 704 Q N -0.631 119.137 119.800 -0.054 0.000 2.123 704 Q HA -0.061 4.277 4.340 -0.003 0.000 0.199 704 Q C 2.118 178.057 176.000 -0.101 0.000 0.966 704 Q CA 1.248 57.037 55.803 -0.023 0.000 0.845 704 Q CB 0.016 28.799 28.738 0.075 0.000 0.907 704 Q HN 0.455 nan 8.270 nan 0.000 0.439 705 A N 1.688 124.459 122.820 -0.082 0.000 1.930 705 A HA -0.204 4.115 4.320 -0.003 0.000 0.217 705 A C 2.029 179.480 177.584 -0.222 0.000 1.175 705 A CA 1.488 53.439 52.037 -0.143 0.000 0.627 705 A CB -0.362 18.607 19.000 -0.053 0.000 0.815 705 A HN 0.206 nan 8.150 nan 0.000 0.443 706 K N -0.161 120.015 120.400 -0.375 0.000 2.057 706 K HA -0.095 4.223 4.320 -0.003 0.000 0.207 706 K C 2.100 178.146 176.600 -0.923 0.000 1.049 706 K CA 1.280 57.046 56.287 -0.869 0.000 0.931 706 K CB -0.338 31.512 32.500 -1.084 0.000 0.714 706 K HN 0.345 nan 8.250 nan 0.000 0.440 707 A N 0.583 123.067 122.820 -0.561 0.000 1.972 707 A HA -0.082 4.236 4.320 -0.003 0.000 0.219 707 A C 2.179 179.606 177.584 -0.261 0.000 1.169 707 A CA 1.444 53.255 52.037 -0.377 0.000 0.635 707 A CB -0.445 18.461 19.000 -0.156 0.000 0.810 707 A HN 0.189 nan 8.150 nan 0.000 0.446 708 V N 0.809 120.576 119.914 -0.245 0.000 2.358 708 V HA -0.221 3.897 4.120 -0.003 0.000 0.246 708 V C 2.280 178.179 176.094 -0.326 0.000 1.047 708 V CA 1.977 64.133 62.300 -0.240 0.000 1.035 708 V CB -0.886 30.796 31.823 -0.235 0.000 0.658 708 V HN 0.540 nan 8.190 nan 0.000 0.452 709 N N 0.102 118.624 118.700 -0.298 0.000 2.120 709 N HA -0.127 4.611 4.740 -0.003 0.000 0.188 709 N C 1.668 177.161 175.510 -0.028 0.000 1.024 709 N CA 1.430 54.371 53.050 -0.182 0.000 0.852 709 N CB -0.368 38.124 38.487 0.007 0.000 1.003 709 N HN 0.372 nan 8.380 nan 0.000 0.424 710 F N 0.841 120.652 119.950 -0.232 0.000 2.186 710 F HA 0.078 4.603 4.527 -0.003 0.000 0.299 710 F C 2.555 178.055 175.800 -0.501 0.000 1.090 710 F CA 0.553 58.308 58.000 -0.410 0.000 1.307 710 F CB -1.390 37.380 39.000 -0.383 0.000 1.019 710 F HN 0.034 nan 8.300 nan 0.000 0.489 711 G N 0.604 109.344 108.800 -0.099 0.000 2.422 711 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.218 711 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.218 711 G C 1.781 176.650 174.900 -0.052 0.000 1.146 711 G CA 0.532 45.599 45.100 -0.056 0.000 0.769 711 G HN 0.168 nan 8.290 nan 0.000 0.547 712 I N 0.973 121.449 120.570 -0.156 0.000 2.208 712 I HA -0.126 4.042 4.170 -0.003 0.000 0.245 712 I C 2.909 179.038 176.117 0.021 0.000 1.097 712 I CA 0.854 62.072 61.300 -0.136 0.000 1.363 712 I CB -0.970 36.811 38.000 -0.365 0.000 1.051 712 I HN 0.043 nan 8.210 nan 0.000 0.413 713 V N -0.152 119.759 119.914 -0.004 0.000 2.453 713 V HA -0.259 3.859 4.120 -0.003 0.000 0.247 713 V C 2.227 178.468 176.094 0.245 0.000 1.048 713 V CA 1.437 63.786 62.300 0.082 0.000 1.049 713 V CB -0.757 31.075 31.823 0.015 0.000 0.672 713 V HN 0.367 nan 8.190 nan 0.000 0.457 714 Y N 0.357 120.707 120.300 0.084 0.000 2.561 714 Y HA 0.305 4.854 4.550 -0.003 0.000 0.291 714 Y C 1.475 177.441 175.900 0.110 0.000 1.141 714 Y CA 0.116 58.269 58.100 0.089 0.000 1.303 714 Y CB 0.272 38.782 38.460 0.083 0.000 1.015 714 Y HN 0.445 nan 8.280 nan 0.000 0.547 715 G N 1.763 110.719 108.800 0.260 0.000 2.662 715 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.558 715 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.558 715 G C -0.757 174.253 174.900 0.184 0.000 1.081 715 G CA -0.915 44.309 45.100 0.207 0.000 1.261 715 G HN 0.148 nan 8.290 nan 0.000 0.559 716 I N 1.363 122.026 120.570 0.155 0.000 2.919 716 I HA 0.434 4.602 4.170 -0.003 0.000 0.303 716 I C 0.670 176.874 176.117 0.145 0.000 1.221 716 I CA 1.339 62.709 61.300 0.117 0.000 1.444 716 I CB 1.193 39.243 38.000 0.082 0.000 1.331 716 I HN 0.778 nan 8.210 nan 0.000 0.572 717 S N 5.623 121.399 115.700 0.126 0.000 2.614 717 S HA 0.289 4.757 4.470 -0.003 0.000 0.275 717 S C 0.579 175.260 174.600 0.136 0.000 1.161 717 S CA -0.412 57.879 58.200 0.151 0.000 0.969 717 S CB 0.771 64.069 63.200 0.164 0.000 1.059 717 S HN 0.774 nan 8.310 nan 0.000 0.482 718 D N 3.726 124.219 120.400 0.155 0.000 2.182 718 D HA -0.218 4.420 4.640 -0.003 0.000 0.201 718 D C 1.261 177.644 176.300 0.139 0.000 0.986 718 D CA 1.393 55.469 54.000 0.126 0.000 0.847 718 D CB -0.272 40.606 40.800 0.130 0.000 0.942 718 D HN 0.660 nan 8.370 nan 0.000 0.467 719 Y N 1.453 121.791 120.300 0.064 0.000 2.286 719 Y HA 0.174 4.722 4.550 -0.003 0.000 0.293 719 Y C 2.612 178.540 175.900 0.047 0.000 1.124 719 Y CA 1.634 59.765 58.100 0.051 0.000 1.178 719 Y CB -0.402 38.096 38.460 0.064 0.000 1.010 719 Y HN 0.024 nan 8.280 nan 0.000 0.536 720 G N 0.219 109.014 108.800 -0.008 0.000 2.402 720 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.216 720 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.216 720 G C 1.563 176.418 174.900 -0.074 0.000 1.162 720 G CA 0.981 46.037 45.100 -0.073 0.000 0.777 720 G HN 0.425 nan 8.290 nan 0.000 0.539 721 L N 1.313 122.524 121.223 -0.020 0.000 2.093 721 L HA 0.227 4.565 4.340 -0.003 0.000 0.208 721 L C 3.034 179.881 176.870 -0.038 0.000 1.085 721 L CA 1.947 56.784 54.840 -0.005 0.000 0.755 721 L CB -0.655 41.419 42.059 0.026 0.000 0.904 721 L HN 0.224 nan 8.230 nan 0.000 0.435 722 A N -1.094 121.677 122.820 -0.082 0.000 1.883 722 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 722 A C 2.190 179.696 177.584 -0.130 0.000 1.186 722 A CA 1.738 53.713 52.037 -0.102 0.000 0.624 722 A CB -0.610 18.331 19.000 -0.098 0.000 0.822 722 A HN 0.576 nan 8.150 nan 0.000 0.444 723 Q N -0.289 119.370 119.800 -0.236 0.000 2.084 723 Q HA -0.185 4.153 4.340 -0.003 0.000 0.202 723 Q C 2.078 178.025 176.000 -0.089 0.000 0.978 723 Q CA 1.549 57.229 55.803 -0.206 0.000 0.844 723 Q CB -0.611 27.938 28.738 -0.316 0.000 0.898 723 Q HN 0.836 nan 8.270 nan 0.000 0.426 724 N N 0.514 119.176 118.700 -0.062 0.000 2.120 724 N HA -0.121 4.617 4.740 -0.003 0.000 0.188 724 N C 1.455 176.968 175.510 0.006 0.000 1.024 724 N CA 0.809 53.855 53.050 -0.007 0.000 0.852 724 N CB 0.066 38.563 38.487 0.017 0.000 1.003 724 N HN 0.219 nan 8.380 nan 0.000 0.424 725 L N 0.702 121.930 121.223 0.009 0.000 2.628 725 L HA 0.155 4.493 4.340 -0.003 0.000 0.229 725 L C -0.087 176.794 176.870 0.020 0.000 1.137 725 L CA -0.071 54.789 54.840 0.033 0.000 0.909 725 L CB -0.226 41.886 42.059 0.087 0.000 1.137 725 L HN 0.113 nan 8.230 nan 0.000 0.470 726 N N 1.765 120.463 118.700 -0.003 0.000 2.725 726 N HA -0.195 4.544 4.740 -0.003 0.000 0.251 726 N C -0.312 175.195 175.510 -0.005 0.000 1.031 726 N CA 1.287 54.335 53.050 -0.004 0.000 0.720 726 N CB -1.311 37.183 38.487 0.012 0.000 0.930 726 N HN 0.558 nan 8.380 nan 0.000 0.543 727 I N -4.876 115.681 120.570 -0.022 0.000 3.294 727 I HA 0.578 4.746 4.170 -0.003 0.000 0.311 727 I C 0.828 176.915 176.117 -0.051 0.000 1.111 727 I CA -1.023 60.255 61.300 -0.037 0.000 0.976 727 I CB 1.745 39.708 38.000 -0.061 0.000 1.260 727 I HN -0.053 nan 8.210 nan 0.000 0.474 728 S N 0.408 116.072 115.700 -0.061 0.000 2.580 728 S HA 0.150 4.618 4.470 -0.003 0.000 0.266 728 S C 1.056 175.626 174.600 -0.050 0.000 1.354 728 S CA 0.047 58.221 58.200 -0.044 0.000 1.008 728 S CB 0.709 63.879 63.200 -0.049 0.000 0.898 728 S HN 0.789 nan 8.310 nan 0.000 0.555 729 R N 1.244 121.743 120.500 -0.000 0.000 2.093 729 R HA 0.065 4.403 4.340 -0.003 0.000 0.224 729 R C 2.067 178.365 176.300 -0.002 0.000 1.101 729 R CA 1.238 57.358 56.100 0.033 0.000 0.979 729 R CB -0.195 30.167 30.300 0.103 0.000 0.877 729 R HN 0.666 nan 8.270 nan 0.000 0.441 730 K N 0.239 120.629 120.400 -0.017 0.000 2.057 730 K HA -0.125 4.193 4.320 -0.003 0.000 0.206 730 K C 1.894 178.445 176.600 -0.083 0.000 1.050 730 K CA 1.664 57.935 56.287 -0.026 0.000 0.935 730 K CB 0.011 32.501 32.500 -0.017 0.000 0.715 730 K HN 0.272 nan 8.250 nan 0.000 0.439 731 E N 0.781 120.891 120.200 -0.150 0.000 2.077 731 E HA -0.171 4.178 4.350 -0.003 0.000 0.193 731 E C 2.127 178.417 176.600 -0.516 0.000 0.989 731 E CA 1.031 57.240 56.400 -0.318 0.000 0.800 731 E CB -0.136 29.361 29.700 -0.338 0.000 0.746 731 E HN 0.344 nan 8.360 nan 0.000 0.452 732 A N 1.633 124.252 122.820 -0.336 0.000 1.902 732 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 732 A C 2.426 179.962 177.584 -0.079 0.000 1.181 732 A CA 1.650 53.547 52.037 -0.233 0.000 0.623 732 A CB -0.671 18.278 19.000 -0.084 0.000 0.818 732 A HN 0.289 nan 8.150 nan 0.000 0.443 733 A N -0.309 122.492 122.820 -0.032 0.000 1.933 733 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 733 A C 1.917 179.539 177.584 0.063 0.000 1.175 733 A CA 1.717 53.780 52.037 0.044 0.000 0.628 733 A CB -0.495 18.538 19.000 0.054 0.000 0.814 733 A HN 0.656 nan 8.150 nan 0.000 0.444 734 E N -0.932 119.277 120.200 0.016 0.000 2.072 734 E HA -0.108 4.240 4.350 -0.003 0.000 0.191 734 E C 1.747 178.481 176.600 0.224 0.000 0.985 734 E CA 0.957 57.410 56.400 0.087 0.000 0.801 734 E CB -0.279 29.451 29.700 0.049 0.000 0.750 734 E HN 0.793 nan 8.360 nan 0.000 0.452 735 F N 0.806 120.776 119.950 0.033 0.000 2.075 735 F HA -0.223 4.302 4.527 -0.003 0.000 0.297 735 F C 2.395 178.171 175.800 -0.041 0.000 1.113 735 F CA 0.407 58.402 58.000 -0.009 0.000 1.218 735 F CB -0.192 38.803 39.000 -0.007 0.000 0.984 735 F HN 0.008 nan 8.300 nan 0.000 0.472 736 I N 0.362 121.025 120.570 0.156 0.000 2.163 736 I HA -0.337 3.831 4.170 -0.003 0.000 0.243 736 I C 2.446 178.558 176.117 -0.007 0.000 1.085 736 I CA 1.708 62.985 61.300 -0.037 0.000 1.347 736 I CB -0.580 37.419 38.000 -0.003 0.000 1.044 736 I HN 0.214 nan 8.210 nan 0.000 0.408 737 E N 0.997 121.286 120.200 0.147 0.000 2.085 737 E HA -0.245 4.103 4.350 -0.003 0.000 0.194 737 E C 2.369 179.072 176.600 0.172 0.000 0.994 737 E CA 1.060 57.592 56.400 0.219 0.000 0.801 737 E CB 0.119 29.924 29.700 0.176 0.000 0.743 737 E HN 0.265 nan 8.360 nan 0.000 0.453 738 R N -0.217 120.356 120.500 0.122 0.000 2.092 738 R HA -0.153 4.185 4.340 -0.003 0.000 0.231 738 R C 2.200 178.517 176.300 0.028 0.000 1.119 738 R CA 1.338 57.473 56.100 0.059 0.000 0.970 738 R CB -1.174 29.142 30.300 0.025 0.000 0.864 738 R HN 0.415 nan 8.270 nan 0.000 0.440 739 Y N 0.649 120.897 120.300 -0.087 0.000 2.128 739 Y HA -0.236 4.312 4.550 -0.003 0.000 0.284 739 Y C 1.906 177.864 175.900 0.097 0.000 1.154 739 Y CA 1.558 59.626 58.100 -0.053 0.000 1.149 739 Y CB -0.370 37.942 38.460 -0.247 0.000 0.976 739 Y HN -0.135 nan 8.280 nan 0.000 0.505 740 F N 0.849 120.958 119.950 0.266 0.000 2.269 740 F HA -0.124 4.401 4.527 -0.003 0.000 0.301 740 F C 2.283 178.099 175.800 0.026 0.000 1.082 740 F CA 1.430 59.534 58.000 0.174 0.000 1.360 740 F CB -0.810 38.309 39.000 0.198 0.000 1.041 740 F HN 0.189 nan 8.300 nan 0.000 0.512 741 E N -0.535 119.755 120.200 0.150 0.000 2.106 741 E HA -0.130 4.218 4.350 -0.003 0.000 0.192 741 E C 2.224 178.755 176.600 -0.115 0.000 0.984 741 E CA 1.383 57.799 56.400 0.027 0.000 0.806 741 E CB -0.135 29.570 29.700 0.008 0.000 0.750 741 E HN 0.235 nan 8.360 nan 0.000 0.458 742 S N -0.122 115.418 115.700 -0.268 0.000 2.446 742 S HA 0.030 4.498 4.470 -0.003 0.000 0.225 742 S C 0.357 174.419 174.600 -0.897 0.000 1.016 742 S CA 0.524 58.348 58.200 -0.627 0.000 0.943 742 S CB 0.175 62.858 63.200 -0.863 0.000 0.786 742 S HN 0.120 nan 8.310 nan 0.000 0.508 743 F N 1.616 121.408 119.950 -0.263 0.000 2.523 743 F HA 0.350 4.875 4.527 -0.003 0.000 0.322 743 F C -1.888 173.923 175.800 0.018 0.000 1.361 743 F CA -2.157 55.734 58.000 -0.182 0.000 1.151 743 F CB 1.131 39.903 39.000 -0.380 0.000 1.391 743 F HN -0.024 nan 8.300 nan 0.000 0.566 744 P HA -0.156 nan 4.420 nan 0.000 0.219 744 P C 1.674 179.049 177.300 0.125 0.000 1.146 744 P CA 1.476 64.641 63.100 0.109 0.000 0.808 744 P CB 0.325 32.048 31.700 0.039 0.000 0.779 745 G N 0.336 109.223 108.800 0.145 0.000 2.402 745 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.216 745 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.216 745 G C 1.724 176.747 174.900 0.206 0.000 1.162 745 G CA 0.565 45.750 45.100 0.142 0.000 0.777 745 G HN 0.168 nan 8.290 nan 0.000 0.539 746 V N 0.971 121.058 119.914 0.289 0.000 2.343 746 V HA -0.161 3.958 4.120 -0.003 0.000 0.247 746 V C 2.671 178.989 176.094 0.372 0.000 1.051 746 V CA 2.230 64.762 62.300 0.387 0.000 1.036 746 V CB -0.393 31.736 31.823 0.510 0.000 0.654 746 V HN 0.441 nan 8.190 nan 0.000 0.451 747 K N 0.386 120.946 120.400 0.268 0.000 2.032 747 K HA -0.250 4.068 4.320 -0.003 0.000 0.209 747 K C 2.412 178.935 176.600 -0.129 0.000 1.048 747 K CA 1.894 58.052 56.287 -0.215 0.000 0.927 747 K CB -0.205 32.123 32.500 -0.286 0.000 0.712 747 K HN 0.319 nan 8.250 nan 0.000 0.441 748 R N -0.379 120.122 120.500 0.002 0.000 2.091 748 R HA -0.217 4.121 4.340 -0.003 0.000 0.238 748 R C 2.400 178.715 176.300 0.025 0.000 1.136 748 R CA 1.841 57.944 56.100 0.004 0.000 0.959 748 R CB -0.503 29.821 30.300 0.040 0.000 0.856 748 R HN 0.375 nan 8.270 nan 0.000 0.437 749 Y N 0.650 120.952 120.300 0.003 0.000 2.145 749 Y HA -0.210 4.338 4.550 -0.003 0.000 0.286 749 Y C 2.049 177.952 175.900 0.005 0.000 1.145 749 Y CA 1.702 59.810 58.100 0.013 0.000 1.148 749 Y CB -0.145 38.343 38.460 0.047 0.000 0.981 749 Y HN 0.013 nan 8.280 nan 0.000 0.507 750 M N 0.478 119.954 119.600 -0.207 0.000 2.159 750 M HA -0.187 4.291 4.480 -0.003 0.000 0.263 750 M C 1.942 178.084 176.300 -0.262 0.000 1.063 750 M CA 1.694 56.829 55.300 -0.275 0.000 1.110 750 M CB -1.090 31.484 32.600 -0.043 0.000 1.374 750 M HN 0.441 nan 8.290 nan 0.000 0.411 751 E N -0.056 120.020 120.200 -0.207 0.000 2.046 751 E HA -0.127 4.221 4.350 -0.003 0.000 0.190 751 E C 1.864 178.370 176.600 -0.158 0.000 0.982 751 E CA 0.767 57.070 56.400 -0.162 0.000 0.800 751 E CB -0.049 29.571 29.700 -0.134 0.000 0.756 751 E HN 0.469 nan 8.360 nan 0.000 0.449 752 N N 1.037 119.641 118.700 -0.159 0.000 2.142 752 N HA -0.143 4.595 4.740 -0.003 0.000 0.186 752 N C 1.840 177.242 175.510 -0.180 0.000 1.023 752 N CA 0.687 53.657 53.050 -0.133 0.000 0.852 752 N CB -0.211 38.231 38.487 -0.076 0.000 0.998 752 N HN 0.099 nan 8.380 nan 0.000 0.424 753 I N 0.765 121.144 120.570 -0.319 0.000 2.286 753 I HA -0.154 4.014 4.170 -0.003 0.000 0.248 753 I C 1.894 177.882 176.117 -0.215 0.000 1.115 753 I CA 0.763 61.873 61.300 -0.317 0.000 1.392 753 I CB -0.193 37.444 38.000 -0.603 0.000 1.065 753 I HN -0.151 nan 8.210 nan 0.000 0.418 754 V N 0.312 120.105 119.914 -0.202 0.000 2.358 754 V HA -0.253 3.866 4.120 -0.003 0.000 0.246 754 V C 2.522 178.550 176.094 -0.110 0.000 1.047 754 V CA 1.576 63.795 62.300 -0.135 0.000 1.035 754 V CB -0.713 31.043 31.823 -0.112 0.000 0.658 754 V HN 0.429 nan 8.190 nan 0.000 0.452 755 Q N -0.291 119.444 119.800 -0.108 0.000 2.119 755 Q HA -0.205 4.133 4.340 -0.003 0.000 0.201 755 Q C 2.221 178.163 176.000 -0.096 0.000 0.972 755 Q CA 1.609 57.360 55.803 -0.087 0.000 0.847 755 Q CB -0.324 28.369 28.738 -0.075 0.000 0.903 755 Q HN 0.764 nan 8.270 nan 0.000 0.433 756 E N 0.148 120.278 120.200 -0.116 0.000 2.110 756 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 756 E C 1.786 178.281 176.600 -0.176 0.000 0.988 756 E CA 0.905 57.223 56.400 -0.137 0.000 0.804 756 E CB 0.079 29.697 29.700 -0.136 0.000 0.745 756 E HN 0.285 nan 8.360 nan 0.000 0.458 757 A N 1.453 124.179 122.820 -0.157 0.000 1.902 757 A HA -0.212 4.106 4.320 -0.003 0.000 0.217 757 A C 2.103 179.621 177.584 -0.110 0.000 1.181 757 A CA 1.717 53.663 52.037 -0.150 0.000 0.623 757 A CB -0.430 18.506 19.000 -0.107 0.000 0.818 757 A HN 0.184 nan 8.150 nan 0.000 0.443 758 K N -0.836 119.513 120.400 -0.085 0.000 2.057 758 K HA -0.172 4.146 4.320 -0.003 0.000 0.206 758 K C 2.353 178.921 176.600 -0.053 0.000 1.050 758 K CA 1.384 57.638 56.287 -0.054 0.000 0.935 758 K CB -0.155 32.317 32.500 -0.047 0.000 0.715 758 K HN 0.544 nan 8.250 nan 0.000 0.439 759 Q N 1.083 120.838 119.800 -0.076 0.000 2.016 759 Q HA -0.156 4.182 4.340 -0.003 0.000 0.200 759 Q C 1.463 177.417 176.000 -0.077 0.000 0.978 759 Q CA 1.709 57.471 55.803 -0.068 0.000 0.833 759 Q CB 0.146 28.839 28.738 -0.076 0.000 0.895 759 Q HN 0.288 nan 8.270 nan 0.000 0.427 760 K N -1.529 118.773 120.400 -0.163 0.000 2.262 760 K HA 0.094 4.412 4.320 -0.003 0.000 0.200 760 K C 1.143 177.693 176.600 -0.082 0.000 1.049 760 K CA 0.667 56.825 56.287 -0.216 0.000 0.979 760 K CB 0.442 32.575 32.500 -0.611 0.000 0.773 760 K HN 0.449 nan 8.250 nan 0.000 0.474 761 G N 1.200 109.956 108.800 -0.073 0.000 2.176 761 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.232 761 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.232 761 G C -0.178 174.845 174.900 0.204 0.000 0.986 761 G CA 0.507 45.682 45.100 0.125 0.000 0.643 761 G HN 0.407 nan 8.290 nan 0.000 0.522 762 Y N -2.254 118.011 120.300 -0.058 0.000 2.713 762 Y HA 0.721 5.269 4.550 -0.003 0.000 0.335 762 Y C -0.399 175.411 175.900 -0.151 0.000 1.222 762 Y CA -1.248 56.732 58.100 -0.199 0.000 1.061 762 Y CB 0.865 38.977 38.460 -0.581 0.000 1.314 762 Y HN 1.000 nan 8.280 nan 0.000 0.453 763 V N -0.751 119.154 119.914 -0.015 0.000 2.960 763 V HA 0.997 5.115 4.120 -0.003 0.000 0.315 763 V C -0.398 175.748 176.094 0.088 0.000 1.087 763 V CA -0.191 62.091 62.300 -0.030 0.000 0.982 763 V CB 1.281 33.087 31.823 -0.028 0.000 1.039 763 V HN 1.377 nan 8.190 nan 0.000 0.437 764 T N -0.661 113.942 114.554 0.082 0.000 2.907 764 T HA 0.837 5.185 4.350 -0.003 0.000 0.290 764 T C 0.004 174.735 174.700 0.052 0.000 1.066 764 T CA 0.002 62.157 62.100 0.092 0.000 1.012 764 T CB 1.767 70.731 68.868 0.160 0.000 1.184 764 T HN 1.490 nan 8.240 nan 0.000 0.522 765 T N -0.769 113.795 114.554 0.017 0.000 2.938 765 T HA 0.502 4.850 4.350 -0.003 0.000 0.285 765 T C 1.229 175.880 174.700 -0.083 0.000 1.028 765 T CA -0.831 61.257 62.100 -0.020 0.000 1.005 765 T CB 1.005 69.851 68.868 -0.037 0.000 1.157 765 T HN 0.489 nan 8.240 nan 0.000 0.550 766 L N 0.227 121.388 121.223 -0.104 0.000 2.021 766 L HA 0.047 4.385 4.340 -0.003 0.000 0.215 766 L C 1.860 178.523 176.870 -0.346 0.000 1.074 766 L CA 1.810 56.550 54.840 -0.167 0.000 0.760 766 L CB -0.782 41.191 42.059 -0.143 0.000 0.889 766 L HN 0.696 nan 8.230 nan 0.000 0.433 767 L N -0.678 120.376 121.223 -0.282 0.000 2.688 767 L HA 0.112 4.450 4.340 -0.003 0.000 0.234 767 L C 0.156 176.862 176.870 -0.274 0.000 1.192 767 L CA -0.116 54.533 54.840 -0.319 0.000 0.984 767 L CB -0.648 41.337 42.059 -0.125 0.000 1.232 767 L HN 0.444 nan 8.230 nan 0.000 0.465 768 H N -1.366 117.703 119.070 -0.003 0.000 3.049 768 H HA -0.158 4.396 4.556 -0.003 0.000 0.250 768 H C 0.899 176.207 175.328 -0.034 0.000 1.219 768 H CA 0.432 56.476 56.048 -0.007 0.000 1.117 768 H CB -1.220 28.539 29.762 -0.004 0.000 1.251 768 H HN 0.452 nan 8.280 nan 0.000 0.338 769 R N 1.638 122.146 120.500 0.014 0.000 2.641 769 R HA 0.371 4.709 4.340 -0.003 0.000 0.269 769 R C 0.691 176.959 176.300 -0.052 0.000 1.074 769 R CA -0.156 55.920 56.100 -0.039 0.000 1.133 769 R CB 0.792 31.056 30.300 -0.059 0.000 1.029 769 R HN 0.466 nan 8.270 nan 0.000 0.488 770 R N 1.881 122.307 120.500 -0.123 0.000 2.837 770 R HA 0.487 4.825 4.340 -0.003 0.000 0.271 770 R C -1.293 174.888 176.300 -0.199 0.000 0.993 770 R CA -1.116 54.887 56.100 -0.162 0.000 0.931 770 R CB 1.646 31.743 30.300 -0.339 0.000 1.206 770 R HN 0.536 nan 8.270 nan 0.000 0.474 771 R N 2.329 122.724 120.500 -0.176 0.000 2.500 771 R HA 0.258 4.596 4.340 -0.003 0.000 0.299 771 R C -1.470 174.758 176.300 -0.120 0.000 1.038 771 R CA -0.634 55.395 56.100 -0.119 0.000 0.903 771 R CB 1.092 31.359 30.300 -0.056 0.000 1.177 771 R HN 0.693 nan 8.270 nan 0.000 0.455 772 Y N 4.111 124.436 120.300 0.042 0.000 2.425 772 Y HA 0.195 4.744 4.550 -0.003 0.000 0.331 772 Y C 0.465 176.383 175.900 0.029 0.000 1.157 772 Y CA -0.042 58.103 58.100 0.075 0.000 1.372 772 Y CB 0.975 39.458 38.460 0.038 0.000 1.253 772 Y HN 0.400 nan 8.280 nan 0.000 0.536 773 L N 6.411 127.732 121.223 0.162 0.000 2.529 773 L HA 0.241 4.580 4.340 -0.003 0.000 0.246 773 L C -1.735 175.171 176.870 0.061 0.000 1.394 773 L CA -1.392 53.484 54.840 0.061 0.000 0.906 773 L CB 1.156 43.213 42.059 -0.003 0.000 1.170 773 L HN 0.516 nan 8.230 nan 0.000 0.501 774 P HA -0.147 nan 4.420 nan 0.000 0.220 774 P C 0.497 177.812 177.300 0.025 0.000 1.148 774 P CA 1.051 64.182 63.100 0.051 0.000 0.803 774 P CB 0.463 32.189 31.700 0.044 0.000 0.782 775 D N -0.370 120.037 120.400 0.011 0.000 2.350 775 D HA -0.073 4.565 4.640 -0.003 0.000 0.216 775 D C 1.729 178.026 176.300 -0.005 0.000 0.968 775 D CA 0.311 54.313 54.000 0.004 0.000 0.894 775 D CB -0.767 40.031 40.800 -0.003 0.000 0.909 775 D HN 0.149 nan 8.370 nan 0.000 0.520 776 I N 0.703 121.267 120.570 -0.010 0.000 2.700 776 I HA -0.201 3.968 4.170 -0.003 0.000 0.261 776 I C 1.831 177.939 176.117 -0.015 0.000 1.219 776 I CA 1.252 62.539 61.300 -0.021 0.000 1.463 776 I CB -0.092 37.893 38.000 -0.025 0.000 1.092 776 I HN 0.005 nan 8.210 nan 0.000 0.452 777 T N -3.645 110.908 114.554 -0.002 0.000 3.054 777 T HA 0.192 4.540 4.350 -0.003 0.000 0.255 777 T C 0.995 175.700 174.700 0.009 0.000 1.035 777 T CA 0.173 62.274 62.100 0.002 0.000 0.941 777 T CB -0.418 68.455 68.868 0.008 0.000 1.026 777 T HN 0.209 nan 8.240 nan 0.000 0.533 778 S N 0.935 116.641 115.700 0.010 0.000 2.563 778 S HA 0.190 4.658 4.470 -0.003 0.000 0.284 778 S C 1.027 175.641 174.600 0.024 0.000 1.331 778 S CA -0.457 57.754 58.200 0.019 0.000 1.047 778 S CB 0.582 63.795 63.200 0.022 0.000 0.859 778 S HN 0.360 nan 8.310 nan 0.000 0.514 779 R N 2.111 122.632 120.500 0.034 0.000 2.317 779 R HA 0.264 4.602 4.340 -0.003 0.000 0.208 779 R C 0.281 176.623 176.300 0.069 0.000 0.914 779 R CA 0.008 56.136 56.100 0.047 0.000 1.060 779 R CB -0.189 30.135 30.300 0.040 0.000 1.015 779 R HN 0.539 nan 8.270 nan 0.000 0.498 780 N N 0.565 119.305 118.700 0.066 0.000 2.420 780 N HA -0.054 4.684 4.740 -0.003 0.000 0.249 780 N C 0.461 176.040 175.510 0.116 0.000 1.033 780 N CA -0.061 53.045 53.050 0.093 0.000 0.944 780 N CB 0.423 38.953 38.487 0.073 0.000 1.113 780 N HN -0.001 nan 8.380 nan 0.000 0.502 781 F N 5.502 125.465 119.950 0.021 0.000 2.087 781 F HA -0.302 4.223 4.527 -0.003 0.000 0.299 781 F C 1.696 177.518 175.800 0.036 0.000 1.100 781 F CA 1.801 59.815 58.000 0.023 0.000 1.226 781 F CB 0.046 39.052 39.000 0.009 0.000 0.983 781 F HN 0.544 nan 8.300 nan 0.000 0.479 782 N N 0.333 119.133 118.700 0.166 0.000 2.106 782 N HA -0.146 4.592 4.740 -0.003 0.000 0.188 782 N C 2.042 177.568 175.510 0.027 0.000 1.029 782 N CA 1.803 54.895 53.050 0.070 0.000 0.848 782 N CB -0.759 37.804 38.487 0.126 0.000 1.007 782 N HN 0.266 nan 8.380 nan 0.000 0.423 783 V N 1.651 121.599 119.914 0.057 0.000 2.295 783 V HA -0.195 3.923 4.120 -0.003 0.000 0.246 783 V C 2.584 178.705 176.094 0.046 0.000 1.049 783 V CA 1.529 63.878 62.300 0.081 0.000 1.024 783 V CB -0.488 31.375 31.823 0.067 0.000 0.648 783 V HN 0.282 nan 8.190 nan 0.000 0.447 784 R N 0.060 120.545 120.500 -0.025 0.000 2.073 784 R HA -0.148 4.190 4.340 -0.003 0.000 0.234 784 R C 2.561 178.801 176.300 -0.101 0.000 1.134 784 R CA 1.830 57.892 56.100 -0.064 0.000 0.952 784 R CB -0.348 29.899 30.300 -0.089 0.000 0.850 784 R HN 0.495 nan 8.270 nan 0.000 0.433 785 S N 0.372 115.937 115.700 -0.225 0.000 2.374 785 S HA -0.194 4.274 4.470 -0.003 0.000 0.227 785 S C 1.493 176.116 174.600 0.040 0.000 1.037 785 S CA 1.544 59.612 58.200 -0.220 0.000 1.024 785 S CB -0.412 62.525 63.200 -0.438 0.000 0.861 785 S HN 0.416 nan 8.310 nan 0.000 0.456 786 F N 1.826 121.721 119.950 -0.091 0.000 2.134 786 F HA -0.173 4.352 4.527 -0.003 0.000 0.299 786 F C 2.468 178.253 175.800 -0.025 0.000 1.097 786 F CA 0.650 58.630 58.000 -0.033 0.000 1.264 786 F CB -0.252 38.741 39.000 -0.011 0.000 1.001 786 F HN 0.257 nan 8.300 nan 0.000 0.479 787 A N 0.314 123.142 122.820 0.013 0.000 1.933 787 A HA -0.240 4.078 4.320 -0.003 0.000 0.218 787 A C 1.915 179.463 177.584 -0.060 0.000 1.175 787 A CA 1.940 53.917 52.037 -0.100 0.000 0.628 787 A CB -0.808 18.155 19.000 -0.062 0.000 0.814 787 A HN 0.542 nan 8.150 nan 0.000 0.444 788 E N -0.611 119.575 120.200 -0.024 0.000 2.110 788 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 788 E C 2.323 178.930 176.600 0.012 0.000 0.988 788 E CA 0.997 57.383 56.400 -0.024 0.000 0.804 788 E CB -0.150 29.527 29.700 -0.037 0.000 0.745 788 E HN 0.532 nan 8.360 nan 0.000 0.458 789 R N 0.078 120.624 120.500 0.077 0.000 2.092 789 R HA -0.037 4.301 4.340 -0.003 0.000 0.231 789 R C 2.338 178.691 176.300 0.088 0.000 1.119 789 R CA 1.098 57.276 56.100 0.129 0.000 0.970 789 R CB -0.162 30.282 30.300 0.240 0.000 0.864 789 R HN 0.228 nan 8.270 nan 0.000 0.440 790 M N -0.025 119.576 119.600 0.002 0.000 2.159 790 M HA -0.104 4.374 4.480 -0.003 0.000 0.263 790 M C 2.500 178.785 176.300 -0.025 0.000 1.063 790 M CA 1.627 56.889 55.300 -0.064 0.000 1.110 790 M CB -0.282 32.190 32.600 -0.213 0.000 1.374 790 M HN 0.209 nan 8.290 nan 0.000 0.411 791 A N 0.320 123.120 122.820 -0.033 0.000 1.933 791 A HA -0.149 4.169 4.320 -0.003 0.000 0.218 791 A C 2.097 179.673 177.584 -0.015 0.000 1.175 791 A CA 1.546 53.559 52.037 -0.039 0.000 0.628 791 A CB -0.544 18.413 19.000 -0.072 0.000 0.814 791 A HN 0.471 nan 8.150 nan 0.000 0.444 792 M N -0.795 118.811 119.600 0.010 0.000 2.156 792 M HA -0.078 4.400 4.480 -0.003 0.000 0.264 792 M C 2.187 178.607 176.300 0.200 0.000 1.067 792 M CA 1.521 56.863 55.300 0.070 0.000 1.131 792 M CB -0.383 32.273 32.600 0.093 0.000 1.368 792 M HN 0.600 nan 8.290 nan 0.000 0.416 793 N N -0.215 118.575 118.700 0.151 0.000 2.290 793 N HA -0.092 4.646 4.740 -0.003 0.000 0.179 793 N C 1.396 176.973 175.510 0.112 0.000 1.016 793 N CA 1.400 54.544 53.050 0.157 0.000 0.871 793 N CB 0.094 38.674 38.487 0.155 0.000 0.987 793 N HN 0.187 nan 8.380 nan 0.000 0.431 794 T N 1.721 116.318 114.554 0.072 0.000 2.720 794 T HA -0.046 4.302 4.350 -0.003 0.000 0.268 794 T C -0.993 173.739 174.700 0.054 0.000 1.037 794 T CA 1.266 63.392 62.100 0.042 0.000 1.144 794 T CB -0.941 67.932 68.868 0.009 0.000 0.864 794 T HN 0.381 nan 8.240 nan 0.000 0.444 795 P HA 0.060 nan 4.420 nan 0.000 0.218 795 P C 1.301 178.633 177.300 0.053 0.000 1.149 795 P CA 0.808 63.961 63.100 0.088 0.000 0.817 795 P CB -0.094 31.712 31.700 0.177 0.000 0.785 796 I N -0.863 119.750 120.570 0.071 0.000 2.141 796 I HA -0.225 3.943 4.170 -0.003 0.000 0.236 796 I C 2.704 178.829 176.117 0.014 0.000 1.071 796 I CA 1.367 62.684 61.300 0.027 0.000 1.345 796 I CB -0.750 37.286 38.000 0.059 0.000 1.066 796 I HN -0.062 nan 8.210 nan 0.000 0.406 797 Q N 1.138 120.962 119.800 0.040 0.000 2.096 797 Q HA -0.181 4.157 4.340 -0.003 0.000 0.204 797 Q C 2.163 178.167 176.000 0.006 0.000 0.982 797 Q CA 2.058 57.876 55.803 0.025 0.000 0.850 797 Q CB -0.307 28.449 28.738 0.030 0.000 0.901 797 Q HN 0.565 nan 8.270 nan 0.000 0.422 798 G N -0.308 108.497 108.800 0.008 0.000 2.418 798 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.217 798 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.217 798 G C 1.479 176.365 174.900 -0.022 0.000 1.158 798 G CA 0.879 45.978 45.100 -0.001 0.000 0.771 798 G HN 0.371 nan 8.290 nan 0.000 0.545 799 S N 0.945 116.623 115.700 -0.037 0.000 2.402 799 S HA 0.062 4.530 4.470 -0.003 0.000 0.229 799 S C 2.741 177.280 174.600 -0.101 0.000 1.021 799 S CA 1.017 59.174 58.200 -0.073 0.000 0.974 799 S CB -0.256 62.897 63.200 -0.079 0.000 0.800 799 S HN 0.572 nan 8.310 nan 0.000 0.484 800 A N 1.568 124.332 122.820 -0.093 0.000 1.933 800 A HA 0.133 4.451 4.320 -0.003 0.000 0.218 800 A C 2.325 179.858 177.584 -0.085 0.000 1.175 800 A CA 1.602 53.561 52.037 -0.130 0.000 0.628 800 A CB -0.961 17.983 19.000 -0.094 0.000 0.814 800 A HN 0.501 nan 8.150 nan 0.000 0.444 801 A N 0.187 122.991 122.820 -0.027 0.000 1.873 801 A HA -0.170 4.148 4.320 -0.003 0.000 0.215 801 A C 1.777 179.360 177.584 -0.003 0.000 1.186 801 A CA 1.836 53.883 52.037 0.017 0.000 0.616 801 A CB -0.615 18.412 19.000 0.045 0.000 0.823 801 A HN 0.442 nan 8.150 nan 0.000 0.442 802 D N 0.201 120.585 120.400 -0.028 0.000 2.116 802 D HA -0.162 4.476 4.640 -0.003 0.000 0.193 802 D C 1.847 178.117 176.300 -0.050 0.000 0.998 802 D CA 1.403 55.380 54.000 -0.038 0.000 0.836 802 D CB -0.409 40.352 40.800 -0.065 0.000 0.951 802 D HN 0.535 nan 8.370 nan 0.000 0.449 803 I N 0.602 121.117 120.570 -0.091 0.000 2.142 803 I HA -0.222 3.946 4.170 -0.003 0.000 0.240 803 I C 2.571 178.669 176.117 -0.031 0.000 1.078 803 I CA 0.727 61.959 61.300 -0.113 0.000 1.343 803 I CB -0.131 37.718 38.000 -0.252 0.000 1.046 803 I HN -0.036 nan 8.210 nan 0.000 0.405 804 I N 0.694 121.263 120.570 -0.002 0.000 2.394 804 I HA -0.283 3.885 4.170 -0.003 0.000 0.251 804 I C 2.436 178.599 176.117 0.077 0.000 1.136 804 I CA 1.498 62.886 61.300 0.147 0.000 1.425 804 I CB -0.099 38.020 38.000 0.198 0.000 1.079 804 I HN 0.146 nan 8.210 nan 0.000 0.425 805 K N 0.515 120.933 120.400 0.030 0.000 2.057 805 K HA -0.252 4.066 4.320 -0.003 0.000 0.207 805 K C 2.126 178.729 176.600 0.004 0.000 1.049 805 K CA 1.557 57.848 56.287 0.007 0.000 0.931 805 K CB -0.123 32.379 32.500 0.005 0.000 0.714 805 K HN 0.085 nan 8.250 nan 0.000 0.440 806 K N 1.347 121.751 120.400 0.006 0.000 2.057 806 K HA -0.081 4.237 4.320 -0.003 0.000 0.207 806 K C 1.838 178.447 176.600 0.015 0.000 1.049 806 K CA 1.546 57.834 56.287 0.002 0.000 0.931 806 K CB -0.352 32.142 32.500 -0.009 0.000 0.714 806 K HN 0.102 nan 8.250 nan 0.000 0.440 807 A N 0.648 123.496 122.820 0.046 0.000 1.933 807 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 807 A C 2.212 179.808 177.584 0.020 0.000 1.175 807 A CA 1.948 54.020 52.037 0.058 0.000 0.628 807 A CB -0.547 18.539 19.000 0.143 0.000 0.814 807 A HN 0.434 nan 8.150 nan 0.000 0.444 808 M N -0.869 118.738 119.600 0.012 0.000 2.086 808 M HA -0.095 4.383 4.480 -0.003 0.000 0.261 808 M C 2.100 178.387 176.300 -0.022 0.000 1.067 808 M CA 1.573 56.864 55.300 -0.015 0.000 1.116 808 M CB -0.505 32.075 32.600 -0.034 0.000 1.348 808 M HN 0.397 nan 8.290 nan 0.000 0.407 809 I N 0.249 120.808 120.570 -0.018 0.000 2.142 809 I HA -0.312 3.856 4.170 -0.003 0.000 0.240 809 I C 1.920 178.024 176.117 -0.021 0.000 1.078 809 I CA 1.264 62.551 61.300 -0.021 0.000 1.343 809 I CB -0.573 37.416 38.000 -0.018 0.000 1.046 809 I HN 0.245 nan 8.210 nan 0.000 0.405 810 D N 0.657 121.048 120.400 -0.016 0.000 2.123 810 D HA -0.196 4.442 4.640 -0.003 0.000 0.196 810 D C 1.991 178.273 176.300 -0.030 0.000 0.992 810 D CA 1.183 55.171 54.000 -0.020 0.000 0.833 810 D CB -0.408 40.384 40.800 -0.012 0.000 0.954 810 D HN 0.165 nan 8.370 nan 0.000 0.455 811 L N 1.136 122.340 121.223 -0.031 0.000 2.017 811 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 811 L C 1.561 178.402 176.870 -0.048 0.000 1.073 811 L CA 1.753 56.564 54.840 -0.047 0.000 0.745 811 L CB -0.765 41.266 42.059 -0.047 0.000 0.894 811 L HN -0.122 nan 8.230 nan 0.000 0.432 812 N N -0.172 118.507 118.700 -0.035 0.000 2.223 812 N HA -0.105 4.633 4.740 -0.003 0.000 0.185 812 N C 1.777 177.267 175.510 -0.032 0.000 1.016 812 N CA 1.388 54.420 53.050 -0.029 0.000 0.863 812 N CB -0.382 38.092 38.487 -0.022 0.000 0.983 812 N HN 0.557 nan 8.380 nan 0.000 0.429 813 A N 0.749 123.549 122.820 -0.033 0.000 1.898 813 A HA -0.055 4.263 4.320 -0.003 0.000 0.216 813 A C 2.150 179.710 177.584 -0.040 0.000 1.181 813 A CA 0.976 52.993 52.037 -0.033 0.000 0.620 813 A CB -0.171 18.811 19.000 -0.029 0.000 0.819 813 A HN 0.064 nan 8.150 nan 0.000 0.442 814 R N -0.182 120.289 120.500 -0.048 0.000 2.081 814 R HA -0.019 4.319 4.340 -0.003 0.000 0.235 814 R C 2.066 178.324 176.300 -0.070 0.000 1.131 814 R CA 1.153 57.218 56.100 -0.060 0.000 0.960 814 R CB -1.112 29.146 30.300 -0.070 0.000 0.856 814 R HN 0.597 nan 8.270 nan 0.000 0.436 815 L N 0.613 121.792 121.223 -0.073 0.000 2.079 815 L HA -0.178 4.160 4.340 -0.003 0.000 0.210 815 L C 2.655 179.488 176.870 -0.061 0.000 1.081 815 L CA 1.461 56.253 54.840 -0.080 0.000 0.752 815 L CB -0.405 41.612 42.059 -0.071 0.000 0.896 815 L HN 0.180 nan 8.230 nan 0.000 0.433 816 K N 0.379 120.752 120.400 -0.044 0.000 2.062 816 K HA -0.167 4.152 4.320 -0.003 0.000 0.205 816 K C 1.937 178.514 176.600 -0.039 0.000 1.051 816 K CA 1.234 57.501 56.287 -0.034 0.000 0.941 816 K CB 0.071 32.555 32.500 -0.027 0.000 0.719 816 K HN 0.306 nan 8.250 nan 0.000 0.440 817 E N 0.411 120.586 120.200 -0.042 0.000 2.085 817 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 817 E C 1.587 178.159 176.600 -0.048 0.000 0.994 817 E CA 1.043 57.418 56.400 -0.041 0.000 0.801 817 E CB 0.046 29.721 29.700 -0.042 0.000 0.743 817 E HN 0.320 nan 8.360 nan 0.000 0.453 818 E N 0.406 120.571 120.200 -0.060 0.000 2.502 818 E HA -0.018 4.331 4.350 -0.003 0.000 0.194 818 E C 0.052 176.611 176.600 -0.069 0.000 1.062 818 E CA 0.095 56.453 56.400 -0.070 0.000 0.867 818 E CB 0.127 29.772 29.700 -0.091 0.000 0.888 818 E HN 0.060 nan 8.360 nan 0.000 0.510 819 R N -0.116 120.349 120.500 -0.058 0.000 3.416 819 R HA -0.167 4.171 4.340 -0.003 0.000 0.263 819 R C -0.429 175.831 176.300 -0.067 0.000 1.053 819 R CA 0.278 56.348 56.100 -0.050 0.000 0.705 819 R CB -2.523 27.752 30.300 -0.041 0.000 1.124 819 R HN 0.156 nan 8.270 nan 0.000 0.444 820 L N 0.026 121.196 121.223 -0.089 0.000 2.375 820 L HA 0.145 4.483 4.340 -0.003 0.000 0.271 820 L C 1.730 178.534 176.870 -0.110 0.000 1.107 820 L CA -0.242 54.519 54.840 -0.131 0.000 0.806 820 L CB 0.927 42.882 42.059 -0.174 0.000 1.146 820 L HN 0.262 nan 8.230 nan 0.000 0.447 821 Q N 1.641 121.347 119.800 -0.157 0.000 2.432 821 Q HA 0.132 4.470 4.340 -0.003 0.000 0.205 821 Q C 0.574 176.467 176.000 -0.179 0.000 0.945 821 Q CA -0.051 55.695 55.803 -0.094 0.000 0.924 821 Q CB 0.290 28.968 28.738 -0.099 0.000 1.016 821 Q HN 0.768 nan 8.270 nan 0.000 0.503 822 A N 2.477 125.106 122.820 -0.318 0.000 2.531 822 A HA 0.061 4.379 4.320 -0.003 0.000 0.236 822 A C -0.133 177.367 177.584 -0.140 0.000 1.062 822 A CA 0.282 52.104 52.037 -0.359 0.000 0.760 822 A CB -0.159 18.630 19.000 -0.353 0.000 0.995 822 A HN 0.431 nan 8.150 nan 0.000 0.501 823 H N 0.124 119.188 119.070 -0.011 0.000 3.012 823 H HA 0.525 5.079 4.556 -0.003 0.000 0.367 823 H C -1.407 173.933 175.328 0.021 0.000 1.211 823 H CA -1.215 54.845 56.048 0.019 0.000 1.139 823 H CB 0.661 30.466 29.762 0.073 0.000 1.838 823 H HN 0.489 nan 8.280 nan 0.000 0.550 824 L N 2.196 123.543 121.223 0.207 0.000 2.456 824 L HA 0.002 4.340 4.340 -0.003 0.000 0.272 824 L C 0.927 177.898 176.870 0.169 0.000 1.189 824 L CA -0.068 54.847 54.840 0.124 0.000 0.846 824 L CB 0.594 42.678 42.059 0.042 0.000 1.111 824 L HN 0.591 nan 8.230 nan 0.000 0.475 825 L N 3.421 124.711 121.223 0.112 0.000 2.588 825 L HA 0.345 4.683 4.340 -0.003 0.000 0.194 825 L C 0.026 176.943 176.870 0.079 0.000 1.070 825 L CA 0.239 55.133 54.840 0.090 0.000 0.852 825 L CB 0.470 42.551 42.059 0.038 0.000 1.199 825 L HN 0.432 nan 8.230 nan 0.000 0.486 826 L N -0.911 120.319 121.223 0.011 0.000 2.403 826 L HA 0.481 4.819 4.340 -0.003 0.000 0.253 826 L C -1.124 175.745 176.870 -0.002 0.000 1.045 826 L CA -0.581 54.302 54.840 0.071 0.000 0.845 826 L CB 2.265 44.283 42.059 -0.070 0.000 1.447 826 L HN -0.085 nan 8.230 nan 0.000 0.411 827 Q N 1.135 120.947 119.800 0.021 0.000 2.305 827 Q HA 0.460 4.798 4.340 -0.003 0.000 0.271 827 Q C -1.917 174.074 176.000 -0.015 0.000 1.046 827 Q CA -0.397 55.381 55.803 -0.042 0.000 0.798 827 Q CB 2.800 31.441 28.738 -0.161 0.000 1.286 827 Q HN 0.500 nan 8.270 nan 0.000 0.435 828 V N 6.212 126.112 119.914 -0.024 0.000 2.446 828 V HA 0.236 4.354 4.120 -0.003 0.000 0.257 828 V C 0.287 176.312 176.094 -0.115 0.000 1.036 828 V CA -0.276 61.949 62.300 -0.124 0.000 1.196 828 V CB -0.325 31.540 31.823 0.070 0.000 1.446 828 V HN 0.928 nan 8.190 nan 0.000 0.558 829 H N 1.676 120.817 119.070 0.118 0.000 4.905 829 H HA -0.216 4.338 4.556 -0.003 0.000 0.065 829 H C 1.331 176.727 175.328 0.113 0.000 0.584 829 H CA 2.261 58.369 56.048 0.101 0.000 0.984 829 H CB -0.939 28.878 29.762 0.092 0.000 0.446 829 H HN 0.812 nan 8.280 nan 0.000 0.786 830 D N 1.717 122.267 120.400 0.249 0.000 2.503 830 D HA 0.157 4.796 4.640 -0.003 0.000 0.218 830 D C 0.496 176.947 176.300 0.251 0.000 1.183 830 D CA 0.582 54.742 54.000 0.266 0.000 0.827 830 D CB 0.568 41.502 40.800 0.223 0.000 1.034 830 D HN 0.749 nan 8.370 nan 0.000 0.510 831 E N 0.137 120.435 120.200 0.163 0.000 2.393 831 E HA 0.599 4.947 4.350 -0.003 0.000 0.273 831 E C -1.314 175.326 176.600 0.067 0.000 0.918 831 E CA -1.080 55.381 56.400 0.101 0.000 0.773 831 E CB 2.000 31.771 29.700 0.119 0.000 1.275 831 E HN -0.043 nan 8.360 nan 0.000 0.451 832 L N 2.216 123.463 121.223 0.040 0.000 2.362 832 L HA 0.521 4.859 4.340 -0.003 0.000 0.275 832 L C -0.809 176.089 176.870 0.047 0.000 0.998 832 L CA -1.269 53.588 54.840 0.028 0.000 0.820 832 L CB 1.649 43.717 42.059 0.014 0.000 1.270 832 L HN 0.549 nan 8.230 nan 0.000 0.415 833 I N 4.184 124.755 120.570 0.002 0.000 2.406 833 I HA 0.526 4.694 4.170 -0.003 0.000 0.290 833 I C -0.280 175.838 176.117 0.001 0.000 0.999 833 I CA -0.421 60.856 61.300 -0.038 0.000 1.124 833 I CB 1.596 39.430 38.000 -0.277 0.000 1.289 833 I HN 0.391 nan 8.210 nan 0.000 0.441 834 L N 5.288 126.556 121.223 0.075 0.000 2.257 834 L HA 0.631 4.969 4.340 -0.003 0.000 0.257 834 L C -0.090 176.821 176.870 0.068 0.000 1.033 834 L CA -0.574 54.307 54.840 0.069 0.000 0.835 834 L CB 1.569 43.647 42.059 0.033 0.000 1.398 834 L HN 0.679 nan 8.230 nan 0.000 0.429 835 E N 0.118 120.322 120.200 0.007 0.000 2.356 835 E HA 0.915 5.263 4.350 -0.003 0.000 0.275 835 E C -1.593 174.906 176.600 -0.168 0.000 0.904 835 E CA -1.074 55.352 56.400 0.044 0.000 0.757 835 E CB 2.553 32.366 29.700 0.188 0.000 1.232 835 E HN 0.738 nan 8.360 nan 0.000 0.442 836 A N 2.285 124.938 122.820 -0.278 0.000 2.586 836 A HA 0.636 4.954 4.320 -0.003 0.000 0.290 836 A C -2.986 173.909 177.584 -1.148 0.000 1.086 836 A CA -1.432 50.044 52.037 -0.934 0.000 0.665 836 A CB 1.212 19.825 19.000 -0.644 0.000 1.279 836 A HN 0.501 nan 8.150 nan 0.000 0.423 837 P HA 0.105 nan 4.420 nan 0.000 0.267 837 P C 0.443 177.434 177.300 -0.514 0.000 1.200 837 P CA 0.065 62.505 63.100 -1.100 0.000 0.772 837 P CB 0.534 31.769 31.700 -0.775 0.000 0.855 838 K N 1.769 122.008 120.400 -0.268 0.000 2.211 838 K HA -0.192 4.126 4.320 -0.003 0.000 0.204 838 K C 0.802 177.281 176.600 -0.201 0.000 1.047 838 K CA 1.724 57.906 56.287 -0.174 0.000 0.935 838 K CB -0.423 32.047 32.500 -0.050 0.000 0.728 838 K HN 0.274 nan 8.250 nan 0.000 0.452 839 E N 1.239 121.320 120.200 -0.197 0.000 2.478 839 E HA -0.070 4.278 4.350 -0.003 0.000 0.198 839 E C 0.894 177.366 176.600 -0.213 0.000 1.046 839 E CA 0.761 57.059 56.400 -0.169 0.000 0.870 839 E CB 0.181 29.801 29.700 -0.132 0.000 0.818 839 E HN 0.484 nan 8.360 nan 0.000 0.527 840 E N -0.529 119.494 120.200 -0.295 0.000 2.481 840 E HA 0.067 4.415 4.350 -0.003 0.000 0.198 840 E C 1.250 177.637 176.600 -0.354 0.000 1.027 840 E CA -0.165 56.044 56.400 -0.318 0.000 0.900 840 E CB 0.220 29.689 29.700 -0.384 0.000 0.993 840 E HN 0.200 nan 8.360 nan 0.000 0.482 841 M N 0.854 120.228 119.600 -0.376 0.000 2.065 841 M HA -0.187 4.291 4.480 -0.003 0.000 0.259 841 M C 1.858 177.965 176.300 -0.322 0.000 1.069 841 M CA 1.704 56.721 55.300 -0.473 0.000 1.110 841 M CB -0.885 31.248 32.600 -0.780 0.000 1.328 841 M HN 0.135 nan 8.290 nan 0.000 0.405 842 E N -0.498 119.576 120.200 -0.210 0.000 2.085 842 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 842 E C 2.225 178.739 176.600 -0.144 0.000 0.994 842 E CA 1.012 57.347 56.400 -0.108 0.000 0.801 842 E CB -0.181 29.479 29.700 -0.066 0.000 0.743 842 E HN 0.488 nan 8.360 nan 0.000 0.453 843 R N 0.358 120.742 120.500 -0.193 0.000 2.092 843 R HA -0.046 4.292 4.340 -0.003 0.000 0.231 843 R C 2.496 178.623 176.300 -0.287 0.000 1.119 843 R CA 0.709 56.685 56.100 -0.206 0.000 0.970 843 R CB -0.210 29.971 30.300 -0.198 0.000 0.864 843 R HN 0.207 nan 8.270 nan 0.000 0.440 844 L N -0.230 120.744 121.223 -0.414 0.000 2.141 844 L HA -0.194 4.144 4.340 -0.003 0.000 0.209 844 L C 2.470 178.971 176.870 -0.616 0.000 1.094 844 L CA 0.714 55.156 54.840 -0.663 0.000 0.763 844 L CB -0.412 40.987 42.059 -1.101 0.000 0.908 844 L HN 0.299 nan 8.230 nan 0.000 0.437 845 C N -0.221 118.877 119.300 -0.337 0.000 2.410 845 C HA -0.141 4.317 4.460 -0.003 0.000 0.281 845 C C 2.900 177.636 174.990 -0.424 0.000 1.318 845 C CA 0.926 59.767 59.018 -0.296 0.000 1.776 845 C CB -0.966 26.772 27.740 -0.003 0.000 1.942 845 C HN 0.452 nan 8.230 nan 0.000 0.508 846 R N -1.006 119.338 120.500 -0.261 0.000 2.103 846 R HA 0.104 4.443 4.340 -0.003 0.000 0.212 846 R C 2.029 178.217 176.300 -0.186 0.000 1.107 846 R CA 0.342 56.331 56.100 -0.184 0.000 1.025 846 R CB -0.507 29.725 30.300 -0.114 0.000 0.929 846 R HN 0.295 nan 8.270 nan 0.000 0.456 847 L N 0.984 122.079 121.223 -0.213 0.000 1.994 847 L HA -0.121 4.217 4.340 -0.003 0.000 0.208 847 L C 1.987 178.743 176.870 -0.189 0.000 1.071 847 L CA 1.675 56.401 54.840 -0.191 0.000 0.745 847 L CB -0.388 41.545 42.059 -0.210 0.000 0.892 847 L HN -0.087 nan 8.230 nan 0.000 0.431 848 V N 0.438 120.199 119.914 -0.255 0.000 2.255 848 V HA -0.197 3.921 4.120 -0.003 0.000 0.247 848 V C -0.058 175.971 176.094 -0.108 0.000 1.051 848 V CA 2.330 64.522 62.300 -0.180 0.000 1.018 848 V CB -1.902 29.818 31.823 -0.172 0.000 0.641 848 V HN 0.365 nan 8.190 nan 0.000 0.445 849 P HA -0.161 nan 4.420 nan 0.000 0.216 849 P C 1.622 178.893 177.300 -0.048 0.000 1.153 849 P CA 1.496 64.558 63.100 -0.062 0.000 0.848 849 P CB 0.068 31.744 31.700 -0.041 0.000 0.787 850 E N -0.031 120.133 120.200 -0.060 0.000 2.051 850 E HA -0.149 4.199 4.350 -0.003 0.000 0.192 850 E C 1.842 178.425 176.600 -0.029 0.000 0.991 850 E CA 1.374 57.752 56.400 -0.037 0.000 0.799 850 E CB -1.305 28.366 29.700 -0.049 0.000 0.748 850 E HN -0.088 nan 8.360 nan 0.000 0.449 851 V N 0.592 120.478 119.914 -0.047 0.000 2.343 851 V HA -0.294 3.824 4.120 -0.003 0.000 0.247 851 V C 2.502 178.595 176.094 -0.002 0.000 1.051 851 V CA 2.248 64.528 62.300 -0.032 0.000 1.036 851 V CB -0.503 31.290 31.823 -0.051 0.000 0.654 851 V HN 0.369 nan 8.190 nan 0.000 0.451 852 M N -0.782 118.806 119.600 -0.021 0.000 2.175 852 M HA -0.173 4.305 4.480 -0.003 0.000 0.264 852 M C 2.144 178.534 176.300 0.150 0.000 1.063 852 M CA 1.753 57.059 55.300 0.011 0.000 1.119 852 M CB -0.446 31.992 32.600 -0.269 0.000 1.377 852 M HN 0.347 nan 8.290 nan 0.000 0.415 853 E N -0.179 120.068 120.200 0.079 0.000 2.208 853 E HA -0.145 4.203 4.350 -0.003 0.000 0.193 853 E C 1.619 178.262 176.600 0.071 0.000 0.988 853 E CA 0.663 57.129 56.400 0.109 0.000 0.828 853 E CB 0.132 29.868 29.700 0.060 0.000 0.763 853 E HN 0.434 nan 8.360 nan 0.000 0.478 854 Q N -0.680 119.147 119.800 0.044 0.000 2.280 854 Q HA 0.214 4.552 4.340 -0.003 0.000 0.201 854 Q C 1.618 177.627 176.000 0.015 0.000 0.890 854 Q CA 0.242 56.056 55.803 0.019 0.000 0.947 854 Q CB 0.751 29.492 28.738 0.005 0.000 1.081 854 Q HN 0.191 nan 8.270 nan 0.000 0.502 855 A N 1.059 123.902 122.820 0.038 0.000 1.892 855 A HA -0.053 4.265 4.320 -0.003 0.000 0.218 855 A C 1.286 178.861 177.584 -0.014 0.000 1.188 855 A CA 1.894 53.946 52.037 0.024 0.000 0.631 855 A CB -0.173 18.867 19.000 0.067 0.000 0.822 855 A HN 0.244 nan 8.150 nan 0.000 0.447 856 V N -5.359 114.533 119.914 -0.037 0.000 3.114 856 V HA 0.696 4.814 4.120 -0.003 0.000 0.308 856 V C -0.659 175.390 176.094 -0.076 0.000 1.168 856 V CA -0.554 61.703 62.300 -0.071 0.000 1.015 856 V CB 1.642 33.391 31.823 -0.124 0.000 1.050 856 V HN 0.025 nan 8.190 nan 0.000 0.433 857 T N 4.322 118.830 114.554 -0.076 0.000 2.758 857 T HA 0.721 5.069 4.350 -0.003 0.000 0.285 857 T C -0.285 174.354 174.700 -0.101 0.000 0.981 857 T CA -0.165 61.899 62.100 -0.059 0.000 0.965 857 T CB 0.554 69.410 68.868 -0.019 0.000 0.927 857 T HN 0.622 nan 8.240 nan 0.000 0.448 858 L N 2.385 123.538 121.223 -0.117 0.000 2.271 858 L HA 0.562 4.900 4.340 -0.003 0.000 0.265 858 L C 1.627 178.557 176.870 0.099 0.000 1.013 858 L CA -1.200 53.545 54.840 -0.158 0.000 0.820 858 L CB 1.318 43.184 42.059 -0.321 0.000 1.352 858 L HN 0.518 nan 8.230 nan 0.000 0.443 859 R N -0.114 120.599 120.500 0.356 0.000 2.280 859 R HA 0.017 4.356 4.340 -0.003 0.000 0.207 859 R C -0.136 176.233 176.300 0.115 0.000 1.043 859 R CA 0.429 56.644 56.100 0.192 0.000 1.006 859 R CB -0.114 30.269 30.300 0.137 0.000 0.885 859 R HN 0.494 nan 8.270 nan 0.000 0.467 860 V N -2.679 117.289 119.914 0.088 0.000 2.962 860 V HA 0.570 4.688 4.120 -0.003 0.000 0.313 860 V C -2.814 173.280 176.094 0.000 0.000 1.099 860 V CA -3.251 59.084 62.300 0.058 0.000 0.971 860 V CB 2.272 34.133 31.823 0.064 0.000 1.028 860 V HN -0.200 nan 8.190 nan 0.000 0.430 861 P HA 0.420 nan 4.420 nan 0.000 0.272 861 P C -0.912 176.362 177.300 -0.044 0.000 1.240 861 P CA -0.248 62.853 63.100 0.001 0.000 0.791 861 P CB 0.435 32.155 31.700 0.034 0.000 0.978 862 L N 1.542 122.757 121.223 -0.013 0.000 2.307 862 L HA 0.446 4.784 4.340 -0.003 0.000 0.284 862 L C 0.531 177.449 176.870 0.080 0.000 1.023 862 L CA -0.592 54.254 54.840 0.011 0.000 0.810 862 L CB 1.207 43.301 42.059 0.060 0.000 1.231 862 L HN 0.292 nan 8.230 nan 0.000 0.423 863 K N 2.791 123.246 120.400 0.091 0.000 2.221 863 K HA 0.681 4.999 4.320 -0.003 0.000 0.258 863 K C -1.527 175.141 176.600 0.113 0.000 0.944 863 K CA -0.569 55.773 56.287 0.092 0.000 0.823 863 K CB 2.028 34.571 32.500 0.071 0.000 1.113 863 K HN 0.330 nan 8.250 nan 0.000 0.431 864 V N 3.824 123.777 119.914 0.066 0.000 2.531 864 V HA 0.260 4.378 4.120 -0.003 0.000 0.301 864 V C -0.840 175.282 176.094 0.046 0.000 1.034 864 V CA -0.974 61.334 62.300 0.013 0.000 0.865 864 V CB 1.826 33.611 31.823 -0.063 0.000 0.995 864 V HN 0.835 nan 8.190 nan 0.000 0.424 865 D N 3.264 123.659 120.400 -0.008 0.000 2.217 865 D HA 0.640 5.278 4.640 -0.003 0.000 0.248 865 D C -0.946 175.266 176.300 -0.147 0.000 1.008 865 D CA 0.138 54.053 54.000 -0.141 0.000 0.914 865 D CB 2.221 42.959 40.800 -0.102 0.000 1.182 865 D HN 0.598 nan 8.370 nan 0.000 0.451 866 Y N -1.988 118.036 120.300 -0.459 0.000 2.581 866 Y HA 0.600 5.148 4.550 -0.003 0.000 0.337 866 Y C -1.007 174.337 175.900 -0.926 0.000 1.108 866 Y CA -0.917 56.848 58.100 -0.558 0.000 1.033 866 Y CB 1.528 39.768 38.460 -0.367 0.000 1.318 866 Y HN 0.305 nan 8.280 nan 0.000 0.459 867 H N 1.019 119.914 119.070 -0.292 0.000 3.017 867 H HA 0.492 5.046 4.556 -0.003 0.000 0.346 867 H C -1.805 173.370 175.328 -0.254 0.000 1.286 867 H CA -0.881 55.008 56.048 -0.265 0.000 1.120 867 H CB 2.788 32.412 29.762 -0.231 0.000 1.860 867 H HN 0.877 nan 8.280 nan 0.000 0.542 868 Y N -1.448 118.845 120.300 -0.012 0.000 2.581 868 Y HA 0.701 5.249 4.550 -0.003 0.000 0.337 868 Y C -0.567 175.384 175.900 0.084 0.000 1.108 868 Y CA -0.708 57.414 58.100 0.036 0.000 1.033 868 Y CB 1.596 40.150 38.460 0.157 0.000 1.318 868 Y HN 0.952 nan 8.280 nan 0.000 0.459 869 G N -0.005 108.983 108.800 0.314 0.000 2.548 869 G HA2 0.394 4.352 3.960 -0.003 0.000 0.301 869 G HA3 0.394 4.352 3.960 -0.003 0.000 0.301 869 G C -0.341 174.701 174.900 0.237 0.000 1.349 869 G CA -0.523 44.706 45.100 0.216 0.000 0.792 869 G HN 1.179 nan 8.290 nan 0.000 0.481 870 S N -1.557 114.258 115.700 0.192 0.000 2.481 870 S HA 0.234 4.702 4.470 -0.003 0.000 0.231 870 S C 1.160 175.877 174.600 0.195 0.000 0.996 870 S CA 1.591 59.900 58.200 0.181 0.000 0.942 870 S CB -0.395 62.892 63.200 0.145 0.000 0.768 870 S HN 1.706 nan 8.310 nan 0.000 0.520 871 T N -4.543 110.147 114.554 0.227 0.000 2.841 871 T HA 0.396 4.744 4.350 -0.003 0.000 0.296 871 T C -0.098 174.822 174.700 0.366 0.000 1.166 871 T CA -0.746 61.524 62.100 0.283 0.000 1.007 871 T CB 0.583 69.617 68.868 0.278 0.000 1.253 871 T HN 0.137 nan 8.240 nan 0.000 0.511 872 W N 0.580 121.999 121.300 0.199 0.000 2.342 872 W HA -0.101 4.557 4.660 -0.003 0.000 0.297 872 W C 1.893 178.483 176.519 0.119 0.000 1.213 872 W CA 1.121 58.554 57.345 0.146 0.000 1.251 872 W CB -1.123 28.419 29.460 0.137 0.000 1.136 872 W HN 0.897 nan 8.180 nan 0.000 0.526 873 Y N 1.576 121.978 120.300 0.170 0.000 2.207 873 Y HA -0.233 4.315 4.550 -0.003 0.000 0.287 873 Y C 2.035 177.935 175.900 -0.001 0.000 1.156 873 Y CA 2.576 60.666 58.100 -0.017 0.000 1.182 873 Y CB -0.563 37.892 38.460 -0.008 0.000 0.979 873 Y HN -0.107 nan 8.280 nan 0.000 0.521 874 D N 0.150 120.603 120.400 0.088 0.000 2.347 874 D HA 0.054 4.692 4.640 -0.003 0.000 0.213 874 D C 0.902 177.164 176.300 -0.063 0.000 0.985 874 D CA 0.835 54.812 54.000 -0.038 0.000 0.879 874 D CB -0.109 40.747 40.800 0.094 0.000 0.919 874 D HN 0.348 nan 8.370 nan 0.000 0.526 875 A N 1.924 124.769 122.820 0.041 0.000 3.029 875 A HA 0.126 4.444 4.320 -0.003 0.000 0.251 875 A C 0.601 178.141 177.584 -0.074 0.000 1.749 875 A CA -0.040 52.036 52.037 0.064 0.000 1.386 875 A CB -0.800 18.324 19.000 0.207 0.000 1.043 875 A HN 0.208 nan 8.150 nan 0.000 0.638 876 K N 0.000 120.229 120.400 -0.286 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 876 K CA 0.000 55.895 56.287 -0.653 0.000 0.838 876 K CB 0.000 32.182 32.500 -0.530 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543