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 1u49_1_A DATA FIRST_RESID 297 DATA SEQUENCE AAMAFTLADR VTEEMLADKA ALVVEVVEEN YHDAPIVGIA VVNEHGRFFL DATA SEQUENCE RPETALADPQ FVAWLGDETK KKSMFDSKRA AVALKWKGIE LCGVSFDLLL DATA SEQUENCE AAYLLDPAQG VDDVAAAAKM KQYEAVRPDE AVYGKGAKRA VPDEPVLAEH DATA SEQUENCE LVRKAAAIWE LERPFLDELR RNEQDRLLVE LEQPLSSILA EMEFAGVKVD DATA SEQUENCE TKRLEQMGKE LAEQLGTVEQ RIYELAGQEF NINSPKQLGV ILFEKLQLPV DATA SEQUENCE LKKTKTGYST SADVLEKLAP YHEIVENILH YRQLGKLQST YIEGLLKVVR DATA SEQUENCE PDTKKVHTIF NQALTQTGRL SSTEPNLQNI PIRLEEGRKI RQAFVPSESD DATA SEQUENCE WLIFAADYSQ IELRVLAHIA EDDNLMEAFR RDLDIHTKTA MDIFQVSEDE DATA SEQUENCE VTPNMRRQAK AVNFGIVYGI SDYGLAQNLN ISRKEAAEFI ERYFESFPGV DATA SEQUENCE KRYMENIVQE AKQKGYVTTL LHRRRYLPDI TSRNFNVRSF AERMAMNTPI DATA SEQUENCE QGSAADIIKK AMIDLNARLK EERLQAHLLL QVHDELILEA PKEEMERLCR DATA SEQUENCE LVPEVMEQAV TLRVPLKVDY HYGSTWYDAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 297 A HA 0.000 nan 4.320 nan 0.000 0.244 297 A C 0.000 177.588 177.584 0.007 0.000 1.274 297 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 297 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 298 A N 0.513 123.339 122.820 0.010 0.000 2.586 298 A HA 0.435 4.753 4.320 -0.003 0.000 0.231 298 A C 0.430 178.043 177.584 0.047 0.000 1.055 298 A CA 1.002 53.059 52.037 0.032 0.000 0.756 298 A CB -0.143 18.867 19.000 0.016 0.000 0.988 298 A HN 1.119 nan 8.150 nan 0.000 0.509 299 M N 2.539 122.201 119.600 0.104 0.000 2.264 299 M HA 0.543 5.021 4.480 -0.003 0.000 0.352 299 M C 0.272 176.674 176.300 0.171 0.000 1.173 299 M CA -0.344 55.033 55.300 0.128 0.000 1.075 299 M CB 1.063 33.753 32.600 0.150 0.000 1.621 299 M HN 0.848 nan 8.290 nan 0.000 0.457 300 A N 4.952 127.820 122.820 0.080 0.000 2.401 300 A HA 0.643 4.961 4.320 -0.003 0.000 0.259 300 A C -0.920 176.725 177.584 0.100 0.000 1.103 300 A CA -0.210 51.821 52.037 -0.009 0.000 0.789 300 A CB -0.216 18.756 19.000 -0.047 0.000 1.035 300 A HN 0.895 nan 8.150 nan 0.000 0.491 301 F N -1.330 118.565 119.950 -0.092 0.000 2.744 301 F HA 0.567 5.091 4.527 -0.005 0.000 0.311 301 F C -0.646 175.102 175.800 -0.087 0.000 1.144 301 F CA -0.806 57.117 58.000 -0.127 0.000 0.938 301 F CB 0.727 39.680 39.000 -0.079 0.000 1.292 301 F HN 0.315 nan 8.300 nan 0.000 0.444 302 T N 3.076 117.700 114.554 0.117 0.000 2.771 302 T HA 0.422 4.771 4.350 -0.003 0.000 0.291 302 T C -0.453 174.467 174.700 0.367 0.000 0.954 302 T CA -0.306 61.870 62.100 0.126 0.000 1.045 302 T CB 1.105 70.068 68.868 0.158 0.000 0.917 302 T HN 0.755 nan 8.240 nan 0.000 0.484 303 L N 3.984 125.364 121.223 0.260 0.000 2.397 303 L HA 0.529 4.868 4.340 -0.003 0.000 0.263 303 L C 0.618 177.642 176.870 0.257 0.000 1.136 303 L CA -0.580 54.491 54.840 0.385 0.000 1.019 303 L CB -0.369 41.851 42.059 0.269 0.000 1.352 303 L HN 0.740 nan 8.230 nan 0.000 0.420 304 A N 2.517 125.486 122.820 0.249 0.000 2.477 304 A HA 0.087 4.405 4.320 -0.003 0.000 0.246 304 A C 0.439 178.064 177.584 0.069 0.000 1.078 304 A CA -0.090 52.024 52.037 0.128 0.000 0.770 304 A CB 0.243 19.293 19.000 0.084 0.000 1.011 304 A HN 0.781 nan 8.150 nan 0.000 0.494 305 D N -0.097 120.325 120.400 0.035 0.000 2.360 305 D HA 0.143 4.782 4.640 -0.003 0.000 0.210 305 D C 0.527 176.811 176.300 -0.027 0.000 1.047 305 D CA 0.604 54.612 54.000 0.013 0.000 0.854 305 D CB 0.232 41.043 40.800 0.019 0.000 0.936 305 D HN 0.702 nan 8.370 nan 0.000 0.514 306 R N -1.399 119.073 120.500 -0.046 0.000 2.692 306 R HA 0.512 4.850 4.340 -0.003 0.000 0.269 306 R C -1.385 174.847 176.300 -0.113 0.000 1.030 306 R CA -0.904 55.152 56.100 -0.074 0.000 0.882 306 R CB 0.965 31.236 30.300 -0.048 0.000 1.250 306 R HN -0.268 nan 8.270 nan 0.000 0.465 307 V N 1.554 121.386 119.914 -0.137 0.000 2.614 307 V HA 0.341 4.460 4.120 -0.003 0.000 0.291 307 V C 0.588 176.594 176.094 -0.147 0.000 1.049 307 V CA 0.131 62.327 62.300 -0.174 0.000 1.038 307 V CB 1.114 32.854 31.823 -0.138 0.000 0.980 307 V HN 0.973 nan 8.190 nan 0.000 0.481 308 T N 0.021 114.450 114.554 -0.209 0.000 2.930 308 T HA 0.460 4.808 4.350 -0.003 0.000 0.290 308 T C 0.720 175.295 174.700 -0.207 0.000 1.052 308 T CA -0.417 61.576 62.100 -0.177 0.000 1.017 308 T CB 2.050 70.820 68.868 -0.163 0.000 1.137 308 T HN 0.548 nan 8.240 nan 0.000 0.511 309 E N 1.133 121.245 120.200 -0.146 0.000 2.065 309 E HA -0.273 4.076 4.350 -0.003 0.000 0.201 309 E C 1.833 178.342 176.600 -0.152 0.000 1.016 309 E CA 2.554 58.878 56.400 -0.127 0.000 0.818 309 E CB -0.397 29.250 29.700 -0.089 0.000 0.749 309 E HN 0.902 nan 8.360 nan 0.000 0.453 310 E N -0.382 119.718 120.200 -0.166 0.000 2.401 310 E HA -0.194 4.154 4.350 -0.003 0.000 0.199 310 E C 1.821 178.346 176.600 -0.126 0.000 1.023 310 E CA 1.081 57.449 56.400 -0.053 0.000 0.859 310 E CB -0.332 29.287 29.700 -0.135 0.000 0.780 310 E HN 0.395 nan 8.360 nan 0.000 0.523 311 M N 0.564 119.874 119.600 -0.483 0.000 2.595 311 M HA 0.100 4.578 4.480 -0.003 0.000 0.248 311 M C 0.762 176.639 176.300 -0.705 0.000 1.119 311 M CA 0.674 55.524 55.300 -0.749 0.000 1.079 311 M CB 0.286 32.400 32.600 -0.811 0.000 1.472 311 M HN 0.123 nan 8.290 nan 0.000 0.501 312 L N 0.063 120.959 121.223 -0.545 0.000 3.108 312 L HA 0.451 4.789 4.340 -0.003 0.000 0.251 312 L C 0.583 177.333 176.870 -0.199 0.000 1.315 312 L CA -0.801 53.590 54.840 -0.749 0.000 1.048 312 L CB -0.351 41.437 42.059 -0.452 0.000 1.432 312 L HN 0.009 nan 8.230 nan 0.000 0.543 313 A N 0.313 123.099 122.820 -0.056 0.000 2.327 313 A HA 0.176 4.494 4.320 -0.003 0.000 0.255 313 A C 0.741 178.511 177.584 0.310 0.000 1.099 313 A CA -0.047 52.066 52.037 0.127 0.000 0.801 313 A CB 0.224 19.230 19.000 0.009 0.000 1.062 313 A HN 0.541 nan 8.150 nan 0.000 0.496 314 D N -0.892 119.647 120.400 0.233 0.000 2.323 314 D HA 0.171 4.810 4.640 -0.003 0.000 0.239 314 D C 0.083 176.504 176.300 0.202 0.000 1.129 314 D CA 0.337 54.471 54.000 0.223 0.000 0.865 314 D CB -0.143 40.738 40.800 0.134 0.000 0.913 314 D HN 0.425 nan 8.370 nan 0.000 0.517 315 K N -0.348 120.211 120.400 0.264 0.000 2.579 315 K HA 0.595 4.914 4.320 -0.003 0.000 0.257 315 K C -2.112 174.725 176.600 0.395 0.000 0.950 315 K CA -0.575 55.889 56.287 0.296 0.000 0.862 315 K CB 1.490 34.148 32.500 0.264 0.000 1.317 315 K HN 0.068 nan 8.250 nan 0.000 0.436 316 A N 1.908 124.994 122.820 0.443 0.000 2.601 316 A HA 0.785 5.104 4.320 -0.003 0.000 0.291 316 A C -1.776 176.055 177.584 0.412 0.000 1.075 316 A CA -0.448 51.805 52.037 0.360 0.000 0.671 316 A CB 1.421 20.584 19.000 0.272 0.000 1.277 316 A HN 0.719 nan 8.150 nan 0.000 0.417 317 A N 0.353 123.377 122.820 0.340 0.000 2.289 317 A HA 0.644 4.962 4.320 -0.003 0.000 0.298 317 A C -0.667 177.054 177.584 0.228 0.000 1.208 317 A CA -0.225 52.009 52.037 0.328 0.000 0.845 317 A CB 0.231 19.435 19.000 0.340 0.000 1.125 317 A HN 1.845 nan 8.150 nan 0.000 0.517 318 L N 3.567 124.926 121.223 0.227 0.000 2.346 318 L HA 0.749 5.087 4.340 -0.003 0.000 0.276 318 L C -1.031 175.934 176.870 0.157 0.000 1.006 318 L CA -0.315 54.658 54.840 0.223 0.000 0.817 318 L CB 2.168 44.387 42.059 0.266 0.000 1.272 318 L HN 0.383 nan 8.230 nan 0.000 0.421 319 V N 5.564 125.559 119.914 0.135 0.000 2.443 319 V HA 0.472 4.590 4.120 -0.003 0.000 0.293 319 V C -0.789 175.360 176.094 0.091 0.000 1.021 319 V CA -0.574 61.783 62.300 0.095 0.000 0.848 319 V CB 1.909 33.765 31.823 0.055 0.000 0.998 319 V HN 0.500 nan 8.190 nan 0.000 0.424 320 V N 3.961 123.924 119.914 0.081 0.000 2.289 320 V HA 0.347 4.465 4.120 -0.003 0.000 0.272 320 V C 0.039 176.162 176.094 0.047 0.000 1.026 320 V CA -0.647 61.693 62.300 0.068 0.000 0.807 320 V CB 1.268 33.133 31.823 0.069 0.000 1.044 320 V HN 0.919 nan 8.190 nan 0.000 0.443 321 E N 3.327 123.559 120.200 0.053 0.000 2.324 321 E HA 0.392 4.741 4.350 -0.003 0.000 0.271 321 E C -0.824 175.788 176.600 0.020 0.000 1.028 321 E CA 0.133 56.566 56.400 0.054 0.000 0.890 321 E CB 1.227 30.987 29.700 0.100 0.000 1.004 321 E HN 0.425 nan 8.360 nan 0.000 0.431 322 V N 6.232 126.147 119.914 0.003 0.000 2.447 322 V HA 0.103 4.222 4.120 -0.003 0.000 0.292 322 V C 0.701 176.762 176.094 -0.055 0.000 1.021 322 V CA -0.589 61.704 62.300 -0.013 0.000 0.850 322 V CB 1.517 33.353 31.823 0.023 0.000 1.005 322 V HN 0.697 nan 8.190 nan 0.000 0.426 323 V N 2.413 122.239 119.914 -0.146 0.000 2.649 323 V HA 0.026 4.144 4.120 -0.003 0.000 0.248 323 V C 1.219 177.231 176.094 -0.136 0.000 1.054 323 V CA 0.809 62.949 62.300 -0.268 0.000 1.073 323 V CB -0.274 31.252 31.823 -0.496 0.000 0.699 323 V HN 0.834 nan 8.190 nan 0.000 0.463 324 E N 1.003 121.154 120.200 -0.081 0.000 2.465 324 E HA -0.066 4.283 4.350 -0.003 0.000 0.260 324 E C 0.948 177.537 176.600 -0.019 0.000 0.980 324 E CA 0.146 56.516 56.400 -0.050 0.000 0.927 324 E CB 0.788 30.460 29.700 -0.047 0.000 0.934 324 E HN 0.524 nan 8.360 nan 0.000 0.459 325 E N 1.895 122.082 120.200 -0.022 0.000 2.058 325 E HA -0.167 4.181 4.350 -0.003 0.000 0.194 325 E C 0.753 177.320 176.600 -0.056 0.000 0.997 325 E CA 0.733 57.128 56.400 -0.008 0.000 0.801 325 E CB 0.108 29.801 29.700 -0.011 0.000 0.746 325 E HN 0.310 nan 8.360 nan 0.000 0.450 326 N N 0.494 119.131 118.700 -0.105 0.000 2.415 326 N HA -0.044 4.695 4.740 -0.003 0.000 0.246 326 N C -0.115 175.275 175.510 -0.201 0.000 1.078 326 N CA -0.023 52.896 53.050 -0.219 0.000 0.942 326 N CB 0.469 38.878 38.487 -0.130 0.000 1.140 326 N HN 0.115 nan 8.380 nan 0.000 0.501 327 Y N 1.433 121.666 120.300 -0.112 0.000 2.529 327 Y HA 0.244 4.792 4.550 -0.003 0.000 0.290 327 Y C 0.425 176.194 175.900 -0.217 0.000 1.177 327 Y CA -0.427 57.582 58.100 -0.151 0.000 1.305 327 Y CB -0.858 37.525 38.460 -0.129 0.000 1.047 327 Y HN 0.381 nan 8.280 nan 0.000 0.522 328 H N 2.749 121.765 119.070 -0.089 0.000 3.004 328 H HA -0.010 4.544 4.556 -0.002 0.000 0.316 328 H C 0.337 175.150 175.328 -0.858 0.000 1.014 328 H CA 1.014 56.872 56.048 -0.316 0.000 1.454 328 H CB 0.443 30.077 29.762 -0.213 0.000 1.472 328 H HN 0.327 nan 8.280 nan 0.000 0.571 329 D N 0.787 120.312 120.400 -1.459 0.000 2.792 329 D HA -0.181 4.457 4.640 -0.003 0.000 0.231 329 D C -0.221 175.843 176.300 -0.392 0.000 1.160 329 D CA 0.910 54.316 54.000 -0.990 0.000 0.697 329 D CB -0.690 39.385 40.800 -1.208 0.000 1.070 329 D HN 0.746 nan 8.370 nan 0.000 0.426 330 A N -0.175 122.504 122.820 -0.234 0.000 2.269 330 A HA 0.736 5.055 4.320 -0.003 0.000 0.319 330 A C -2.244 175.309 177.584 -0.052 0.000 1.110 330 A CA -1.083 50.886 52.037 -0.113 0.000 0.847 330 A CB 0.842 19.806 19.000 -0.061 0.000 1.161 330 A HN 0.082 nan 8.150 nan 0.000 0.497 331 P HA 0.403 nan 4.420 nan 0.000 0.275 331 P C -0.983 176.315 177.300 -0.004 0.000 1.228 331 P CA 0.007 63.098 63.100 -0.015 0.000 0.786 331 P CB 0.519 32.209 31.700 -0.017 0.000 0.927 332 I N 2.402 122.977 120.570 0.008 0.000 2.328 332 I HA 0.064 4.233 4.170 -0.003 0.000 0.287 332 I C 1.428 177.555 176.117 0.016 0.000 1.012 332 I CA -0.585 60.722 61.300 0.013 0.000 1.195 332 I CB 1.522 39.535 38.000 0.021 0.000 1.350 332 I HN 0.191 nan 8.210 nan 0.000 0.464 333 V N 3.062 122.991 119.914 0.026 0.000 3.306 333 V HA 0.451 4.569 4.120 -0.003 0.000 0.264 333 V C 0.734 176.892 176.094 0.107 0.000 1.149 333 V CA 0.738 63.074 62.300 0.060 0.000 1.143 333 V CB -0.641 31.219 31.823 0.062 0.000 0.767 333 V HN 0.835 nan 8.190 nan 0.000 0.476 334 G N -0.742 108.098 108.800 0.067 0.000 2.368 334 G HA2 0.577 4.536 3.960 -0.003 0.000 0.293 334 G HA3 0.577 4.536 3.960 -0.003 0.000 0.293 334 G C -1.774 173.068 174.900 -0.097 0.000 1.467 334 G CA -0.690 44.417 45.100 0.013 0.000 0.804 334 G HN 0.198 nan 8.290 nan 0.000 0.535 335 I N 0.292 120.646 120.570 -0.361 0.000 2.619 335 I HA 0.686 4.855 4.170 -0.003 0.000 0.292 335 I C 0.065 176.029 176.117 -0.255 0.000 1.100 335 I CA -0.978 60.187 61.300 -0.225 0.000 1.043 335 I CB 2.338 40.207 38.000 -0.219 0.000 1.239 335 I HN 0.855 nan 8.210 nan 0.000 0.420 336 A N 5.635 128.432 122.820 -0.038 0.000 2.371 336 A HA 0.910 5.228 4.320 -0.003 0.000 0.311 336 A C -1.319 176.308 177.584 0.072 0.000 1.068 336 A CA -0.546 51.502 52.037 0.019 0.000 0.744 336 A CB 1.810 20.832 19.000 0.036 0.000 1.239 336 A HN 0.399 nan 8.150 nan 0.000 0.435 337 V N 2.118 122.093 119.914 0.102 0.000 2.686 337 V HA 0.581 4.699 4.120 -0.003 0.000 0.306 337 V C -0.799 175.370 176.094 0.125 0.000 1.065 337 V CA -0.501 61.876 62.300 0.128 0.000 0.894 337 V CB 1.839 33.710 31.823 0.080 0.000 1.004 337 V HN 0.731 nan 8.190 nan 0.000 0.424 338 V N 5.203 125.099 119.914 -0.029 0.000 2.577 338 V HA 0.692 4.810 4.120 -0.003 0.000 0.303 338 V C -0.498 175.223 176.094 -0.621 0.000 1.042 338 V CA -0.456 61.679 62.300 -0.274 0.000 0.872 338 V CB 1.977 33.597 31.823 -0.339 0.000 0.998 338 V HN 1.137 nan 8.190 nan 0.000 0.423 339 N N 2.258 120.565 118.700 -0.654 0.000 3.418 339 N HA 0.259 4.997 4.740 -0.003 0.000 0.316 339 N C 0.738 175.894 175.510 -0.590 0.000 1.601 339 N CA -0.325 52.224 53.050 -0.835 0.000 0.805 339 N CB 0.513 38.814 38.487 -0.310 0.000 1.873 339 N HN 0.518 nan 8.380 nan 0.000 0.615 340 E N -0.793 119.214 120.200 -0.321 0.000 2.209 340 E HA -0.244 4.105 4.350 -0.003 0.000 0.196 340 E C 0.447 176.989 176.600 -0.096 0.000 0.993 340 E CA 1.477 57.801 56.400 -0.126 0.000 0.819 340 E CB -0.651 28.978 29.700 -0.118 0.000 0.745 340 E HN 0.719 nan 8.360 nan 0.000 0.477 341 H N 0.356 119.451 119.070 0.043 0.000 2.551 341 H HA 0.311 4.865 4.556 -0.004 0.000 0.266 341 H C 0.900 176.233 175.328 0.009 0.000 0.964 341 H CA -0.227 55.872 56.048 0.084 0.000 1.180 341 H CB 0.837 30.705 29.762 0.177 0.000 1.408 341 H HN 0.374 nan 8.280 nan 0.000 0.563 342 G N 0.133 108.900 108.800 -0.054 0.000 2.320 342 G HA2 0.011 3.970 3.960 -0.003 0.000 0.274 342 G HA3 0.011 3.970 3.960 -0.003 0.000 0.274 342 G C -1.574 172.977 174.900 -0.581 0.000 1.324 342 G CA -1.217 43.677 45.100 -0.345 0.000 0.957 342 G HN 0.133 nan 8.290 nan 0.000 0.481 343 R N -0.561 119.485 120.500 -0.756 0.000 2.534 343 R HA 0.717 5.055 4.340 -0.003 0.000 0.301 343 R C -1.421 174.467 176.300 -0.687 0.000 0.961 343 R CA -0.472 55.317 56.100 -0.518 0.000 0.871 343 R CB 1.548 31.742 30.300 -0.177 0.000 1.170 343 R HN 0.335 nan 8.270 nan 0.000 0.446 344 F N 1.611 121.582 119.950 0.036 0.000 2.599 344 F HA 0.499 5.027 4.527 0.003 0.000 0.311 344 F C -0.667 175.177 175.800 0.073 0.000 1.076 344 F CA -1.140 56.909 58.000 0.082 0.000 0.937 344 F CB 1.571 40.566 39.000 -0.007 0.000 1.282 344 F HN 0.351 nan 8.300 nan 0.000 0.460 345 F N 3.358 123.421 119.950 0.188 0.000 2.518 345 F HA 0.795 5.320 4.527 -0.003 0.000 0.323 345 F C -1.908 173.915 175.800 0.039 0.000 1.129 345 F CA -0.775 57.248 58.000 0.038 0.000 0.920 345 F CB 1.015 40.002 39.000 -0.021 0.000 1.160 345 F HN 0.342 nan 8.300 nan 0.000 0.440 346 L N 6.102 126.802 121.223 -0.871 0.000 2.362 346 L HA 0.586 4.924 4.340 -0.003 0.000 0.271 346 L C -0.297 176.047 176.870 -0.877 0.000 1.002 346 L CA -1.076 53.358 54.840 -0.677 0.000 0.818 346 L CB 2.168 43.886 42.059 -0.569 0.000 1.298 346 L HN 0.575 nan 8.230 nan 0.000 0.420 347 R N 3.186 123.420 120.500 -0.444 0.000 2.389 347 R HA 0.151 4.489 4.340 -0.003 0.000 0.295 347 R C -1.487 174.668 176.300 -0.242 0.000 1.075 347 R CA -1.457 54.495 56.100 -0.247 0.000 1.005 347 R CB 0.769 31.044 30.300 -0.042 0.000 0.987 347 R HN 0.395 nan 8.270 nan 0.000 0.452 348 P HA -0.215 nan 4.420 nan 0.000 0.216 348 P C 0.112 177.361 177.300 -0.085 0.000 1.153 348 P CA 1.530 64.555 63.100 -0.124 0.000 0.858 348 P CB 0.354 32.021 31.700 -0.054 0.000 0.789 349 E N -0.176 119.991 120.200 -0.055 0.000 2.085 349 E HA -0.134 4.215 4.350 -0.003 0.000 0.194 349 E C 2.185 178.754 176.600 -0.052 0.000 0.994 349 E CA 1.889 58.270 56.400 -0.033 0.000 0.801 349 E CB -1.660 28.031 29.700 -0.016 0.000 0.743 349 E HN 0.279 nan 8.360 nan 0.000 0.453 350 T N 0.716 115.218 114.554 -0.087 0.000 2.639 350 T HA -0.126 4.223 4.350 -0.003 0.000 0.261 350 T C 2.048 176.654 174.700 -0.157 0.000 1.053 350 T CA 1.518 63.553 62.100 -0.108 0.000 1.158 350 T CB -0.654 68.138 68.868 -0.127 0.000 0.863 350 T HN 0.311 nan 8.240 nan 0.000 0.413 351 A N 1.370 124.012 122.820 -0.297 0.000 1.892 351 A HA -0.031 4.287 4.320 -0.003 0.000 0.218 351 A C 2.247 179.739 177.584 -0.152 0.000 1.188 351 A CA 1.407 53.129 52.037 -0.525 0.000 0.631 351 A CB -1.015 17.337 19.000 -1.080 0.000 0.822 351 A HN 0.508 nan 8.150 nan 0.000 0.447 352 L N -1.287 119.915 121.223 -0.034 0.000 2.551 352 L HA -0.015 4.323 4.340 -0.003 0.000 0.228 352 L C 2.389 179.310 176.870 0.085 0.000 1.153 352 L CA 0.596 55.505 54.840 0.116 0.000 0.851 352 L CB -0.281 41.828 42.059 0.084 0.000 0.959 352 L HN 0.465 nan 8.230 nan 0.000 0.451 353 A N -1.880 120.963 122.820 0.038 0.000 2.303 353 A HA 0.002 4.321 4.320 -0.003 0.000 0.217 353 A C 0.665 178.274 177.584 0.040 0.000 1.205 353 A CA -0.195 51.862 52.037 0.033 0.000 0.875 353 A CB -0.015 18.991 19.000 0.010 0.000 0.910 353 A HN 0.224 nan 8.150 nan 0.000 0.501 354 D N 0.491 120.925 120.400 0.057 0.000 2.316 354 D HA 0.214 4.852 4.640 -0.003 0.000 0.245 354 D C -1.851 174.514 176.300 0.109 0.000 1.171 354 D CA -1.586 52.454 54.000 0.067 0.000 0.856 354 D CB 1.499 42.331 40.800 0.053 0.000 1.090 354 D HN -0.033 nan 8.370 nan 0.000 0.476 355 P HA -0.171 nan 4.420 nan 0.000 0.216 355 P C 0.988 178.337 177.300 0.081 0.000 1.153 355 P CA 1.357 64.496 63.100 0.065 0.000 0.858 355 P CB 0.387 32.111 31.700 0.040 0.000 0.789 356 Q N -2.163 117.688 119.800 0.085 0.000 2.119 356 Q HA -0.114 4.224 4.340 -0.003 0.000 0.201 356 Q C 1.914 178.006 176.000 0.152 0.000 0.972 356 Q CA 1.185 57.042 55.803 0.092 0.000 0.847 356 Q CB -1.075 27.697 28.738 0.056 0.000 0.903 356 Q HN 0.242 nan 8.270 nan 0.000 0.433 357 F N -0.102 119.867 119.950 0.031 0.000 2.128 357 F HA -0.136 4.389 4.527 -0.003 0.000 0.295 357 F C 1.809 177.710 175.800 0.168 0.000 1.100 357 F CA 0.809 58.854 58.000 0.075 0.000 1.260 357 F CB -0.204 38.797 39.000 0.001 0.000 1.009 357 F HN -0.157 nan 8.300 nan 0.000 0.476 358 V N 0.498 120.494 119.914 0.137 0.000 2.407 358 V HA -0.311 3.807 4.120 -0.003 0.000 0.248 358 V C 2.698 178.773 176.094 -0.031 0.000 1.055 358 V CA 1.779 64.096 62.300 0.028 0.000 1.049 358 V CB -1.583 30.283 31.823 0.071 0.000 0.662 358 V HN 0.466 nan 8.190 nan 0.000 0.455 359 A N -1.048 121.782 122.820 0.018 0.000 1.930 359 A HA -0.255 4.063 4.320 -0.003 0.000 0.217 359 A C 1.947 179.527 177.584 -0.007 0.000 1.175 359 A CA 1.697 53.736 52.037 0.004 0.000 0.627 359 A CB -0.828 18.192 19.000 0.034 0.000 0.815 359 A HN 0.744 nan 8.150 nan 0.000 0.443 360 W N 0.722 121.914 121.300 -0.179 0.000 2.358 360 W HA -0.125 4.534 4.660 -0.003 0.000 0.303 360 W C 1.653 178.015 176.519 -0.262 0.000 1.208 360 W CA 1.717 58.938 57.345 -0.207 0.000 1.274 360 W CB -0.284 29.032 29.460 -0.240 0.000 1.138 360 W HN 0.238 nan 8.180 nan 0.000 0.515 361 L N 0.278 121.291 121.223 -0.350 0.000 2.042 361 L HA -0.111 4.227 4.340 -0.003 0.000 0.210 361 L C 2.458 179.086 176.870 -0.404 0.000 1.076 361 L CA 1.589 56.124 54.840 -0.509 0.000 0.749 361 L CB -1.384 40.466 42.059 -0.348 0.000 0.893 361 L HN 0.241 nan 8.230 nan 0.000 0.432 362 G N -1.793 106.850 108.800 -0.262 0.000 2.985 362 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.209 362 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.209 362 G C 0.176 174.959 174.900 -0.194 0.000 1.165 362 G CA -0.208 44.771 45.100 -0.201 0.000 0.776 362 G HN 0.142 nan 8.290 nan 0.000 0.541 363 D N 0.865 121.115 120.400 -0.250 0.000 2.339 363 D HA 0.081 4.719 4.640 -0.003 0.000 0.241 363 D C 1.111 177.275 176.300 -0.226 0.000 1.183 363 D CA -0.385 53.496 54.000 -0.199 0.000 0.859 363 D CB 0.905 41.603 40.800 -0.170 0.000 1.067 363 D HN 0.065 nan 8.370 nan 0.000 0.484 364 E N 2.139 122.245 120.200 -0.156 0.000 2.265 364 E HA -0.158 4.191 4.350 -0.003 0.000 0.196 364 E C 1.285 177.814 176.600 -0.118 0.000 0.996 364 E CA 1.035 57.353 56.400 -0.137 0.000 0.832 364 E CB 0.249 29.892 29.700 -0.095 0.000 0.756 364 E HN 0.622 nan 8.360 nan 0.000 0.491 365 T N -1.558 112.936 114.554 -0.100 0.000 3.088 365 T HA 0.057 4.405 4.350 -0.003 0.000 0.259 365 T C 0.755 175.417 174.700 -0.064 0.000 1.122 365 T CA -0.034 62.029 62.100 -0.062 0.000 1.095 365 T CB 0.173 69.023 68.868 -0.031 0.000 0.930 365 T HN -0.191 nan 8.240 nan 0.000 0.508 366 K N 2.850 123.163 120.400 -0.144 0.000 2.266 366 K HA 0.337 4.655 4.320 -0.003 0.000 0.274 366 K C -0.266 176.204 176.600 -0.218 0.000 1.090 366 K CA -0.341 55.846 56.287 -0.166 0.000 0.925 366 K CB 0.967 33.200 32.500 -0.444 0.000 1.225 366 K HN 0.196 nan 8.250 nan 0.000 0.458 367 K N 2.519 122.883 120.400 -0.061 0.000 2.298 367 K HA 0.226 4.544 4.320 -0.003 0.000 0.280 367 K C -0.054 176.551 176.600 0.008 0.000 1.032 367 K CA -0.463 55.802 56.287 -0.037 0.000 0.958 367 K CB 0.654 33.168 32.500 0.022 0.000 0.978 367 K HN 0.245 nan 8.250 nan 0.000 0.472 368 K N 0.560 120.947 120.400 -0.021 0.000 2.371 368 K HA 0.389 4.707 4.320 -0.003 0.000 0.251 368 K C -0.749 175.920 176.600 0.114 0.000 0.934 368 K CA -0.440 55.877 56.287 0.050 0.000 0.798 368 K CB 1.994 34.455 32.500 -0.066 0.000 1.204 368 K HN 0.318 nan 8.250 nan 0.000 0.427 369 S N 2.663 118.484 115.700 0.201 0.000 2.454 369 S HA 0.670 5.138 4.470 -0.003 0.000 0.306 369 S C -0.648 174.087 174.600 0.226 0.000 1.100 369 S CA -0.790 57.572 58.200 0.270 0.000 1.087 369 S CB 0.514 63.895 63.200 0.303 0.000 1.019 369 S HN 0.470 nan 8.310 nan 0.000 0.480 370 M N 1.778 121.483 119.600 0.176 0.000 3.079 370 M HA 0.549 5.027 4.480 -0.003 0.000 0.277 370 M C -1.740 174.629 176.300 0.114 0.000 1.317 370 M CA -0.688 54.690 55.300 0.130 0.000 0.793 370 M CB 1.704 34.338 32.600 0.057 0.000 1.690 370 M HN 0.605 nan 8.290 nan 0.000 0.451 371 F N 1.788 121.717 119.950 -0.036 0.000 2.496 371 F HA 0.363 4.889 4.527 -0.001 0.000 0.341 371 F C -0.417 175.344 175.800 -0.066 0.000 1.134 371 F CA -0.134 57.826 58.000 -0.067 0.000 0.968 371 F CB 0.757 39.733 39.000 -0.040 0.000 1.205 371 F HN 0.702 nan 8.300 nan 0.000 0.436 372 D N 3.314 123.453 120.400 -0.434 0.000 2.848 372 D HA -0.214 4.424 4.640 -0.003 0.000 0.245 372 D C 0.952 177.157 176.300 -0.159 0.000 1.122 372 D CA 1.004 54.828 54.000 -0.293 0.000 0.769 372 D CB -0.706 39.994 40.800 -0.166 0.000 1.025 372 D HN 0.589 nan 8.370 nan 0.000 0.423 373 S N 0.563 116.165 115.700 -0.163 0.000 2.419 373 S HA -0.240 4.228 4.470 -0.003 0.000 0.233 373 S C 1.865 176.363 174.600 -0.170 0.000 1.016 373 S CA 1.341 59.462 58.200 -0.132 0.000 0.974 373 S CB -0.031 63.097 63.200 -0.120 0.000 0.786 373 S HN 0.563 nan 8.310 nan 0.000 0.492 374 K N 1.890 122.178 120.400 -0.187 0.000 2.103 374 K HA -0.135 4.184 4.320 -0.003 0.000 0.207 374 K C 2.500 178.848 176.600 -0.420 0.000 1.048 374 K CA 1.321 57.482 56.287 -0.210 0.000 0.930 374 K CB -0.233 32.193 32.500 -0.124 0.000 0.716 374 K HN 0.474 nan 8.250 nan 0.000 0.444 375 R N 0.120 120.308 120.500 -0.521 0.000 2.073 375 R HA -0.138 4.200 4.340 -0.003 0.000 0.234 375 R C 2.094 178.061 176.300 -0.555 0.000 1.134 375 R CA 1.551 57.104 56.100 -0.912 0.000 0.952 375 R CB -0.383 29.666 30.300 -0.418 0.000 0.850 375 R HN 0.274 nan 8.270 nan 0.000 0.433 376 A N 0.818 123.471 122.820 -0.278 0.000 1.873 376 A HA -0.018 4.300 4.320 -0.003 0.000 0.215 376 A C 2.424 179.916 177.584 -0.154 0.000 1.186 376 A CA 1.487 53.431 52.037 -0.154 0.000 0.616 376 A CB -0.868 18.084 19.000 -0.080 0.000 0.823 376 A HN 0.558 nan 8.150 nan 0.000 0.442 377 A N -0.473 122.240 122.820 -0.179 0.000 1.883 377 A HA -0.070 4.249 4.320 -0.003 0.000 0.217 377 A C 2.246 179.729 177.584 -0.168 0.000 1.186 377 A CA 2.043 53.982 52.037 -0.163 0.000 0.624 377 A CB -1.023 17.884 19.000 -0.155 0.000 0.822 377 A HN 0.422 nan 8.150 nan 0.000 0.444 378 V N -0.292 119.515 119.914 -0.178 0.000 2.358 378 V HA -0.201 3.917 4.120 -0.003 0.000 0.246 378 V C 3.048 179.223 176.094 0.136 0.000 1.047 378 V CA 1.806 64.088 62.300 -0.030 0.000 1.035 378 V CB -1.238 30.634 31.823 0.083 0.000 0.658 378 V HN 0.625 nan 8.190 nan 0.000 0.452 379 A N -0.241 122.604 122.820 0.042 0.000 1.940 379 A HA -0.170 4.148 4.320 -0.003 0.000 0.219 379 A C 2.207 179.857 177.584 0.110 0.000 1.176 379 A CA 1.827 53.937 52.037 0.122 0.000 0.631 379 A CB -0.498 18.513 19.000 0.019 0.000 0.814 379 A HN 0.522 nan 8.150 nan 0.000 0.446 380 L N -1.172 120.053 121.223 0.003 0.000 2.131 380 L HA -0.121 4.217 4.340 -0.003 0.000 0.206 380 L C 2.517 179.329 176.870 -0.098 0.000 1.087 380 L CA 1.258 56.082 54.840 -0.026 0.000 0.767 380 L CB -0.378 41.646 42.059 -0.058 0.000 0.917 380 L HN 0.327 nan 8.230 nan 0.000 0.441 381 K N -0.413 119.832 120.400 -0.258 0.000 2.063 381 K HA -0.222 4.096 4.320 -0.003 0.000 0.208 381 K C 1.910 178.196 176.600 -0.523 0.000 1.048 381 K CA 1.923 57.819 56.287 -0.653 0.000 0.928 381 K CB -0.285 31.399 32.500 -1.360 0.000 0.713 381 K HN 0.251 nan 8.250 nan 0.000 0.442 382 W N 1.286 122.460 121.300 -0.211 0.000 2.392 382 W HA -0.117 4.541 4.660 -0.003 0.000 0.279 382 W C 1.465 178.019 176.519 0.059 0.000 1.225 382 W CA 0.817 58.231 57.345 0.115 0.000 1.233 382 W CB 0.127 29.687 29.460 0.167 0.000 1.122 382 W HN -0.028 nan 8.180 nan 0.000 0.561 383 K N -0.328 120.187 120.400 0.193 0.000 2.410 383 K HA 0.241 4.559 4.320 -0.003 0.000 0.200 383 K C 1.280 177.916 176.600 0.061 0.000 1.023 383 K CA 0.514 56.876 56.287 0.125 0.000 1.149 383 K CB 0.189 32.746 32.500 0.094 0.000 0.859 383 K HN 0.072 nan 8.250 nan 0.000 0.514 384 G N 1.896 110.706 108.800 0.016 0.000 2.160 384 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.251 384 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.251 384 G C 0.012 174.889 174.900 -0.038 0.000 1.008 384 G CA 0.040 45.131 45.100 -0.015 0.000 0.724 384 G HN 0.283 nan 8.290 nan 0.000 0.514 385 I N 0.129 120.665 120.570 -0.057 0.000 2.404 385 I HA 0.410 4.578 4.170 -0.003 0.000 0.293 385 I C 0.256 176.309 176.117 -0.106 0.000 0.992 385 I CA -0.777 60.489 61.300 -0.057 0.000 1.149 385 I CB 1.917 39.907 38.000 -0.017 0.000 1.315 385 I HN 0.153 nan 8.210 nan 0.000 0.446 386 E N 5.733 125.869 120.200 -0.107 0.000 2.197 386 E HA 0.379 4.727 4.350 -0.003 0.000 0.281 386 E C -1.527 174.986 176.600 -0.145 0.000 0.995 386 E CA -0.877 55.444 56.400 -0.132 0.000 0.808 386 E CB 1.825 31.455 29.700 -0.116 0.000 1.093 386 E HN 0.367 nan 8.360 nan 0.000 0.394 387 L N 5.647 126.776 121.223 -0.156 0.000 2.287 387 L HA 0.429 4.768 4.340 -0.003 0.000 0.287 387 L C -1.463 175.299 176.870 -0.180 0.000 1.022 387 L CA -0.167 54.566 54.840 -0.179 0.000 0.814 387 L CB 0.747 42.712 42.059 -0.157 0.000 1.217 387 L HN 0.648 nan 8.230 nan 0.000 0.420 388 C N 2.367 121.535 119.300 -0.219 0.000 3.044 388 C HA 0.822 5.280 4.460 -0.003 0.000 0.315 388 C C 1.085 175.937 174.990 -0.231 0.000 1.320 388 C CA -0.020 58.881 59.018 -0.194 0.000 1.582 388 C CB 1.453 29.090 27.740 -0.172 0.000 2.039 388 C HN 1.093 nan 8.230 nan 0.000 0.466 389 G N 0.559 109.253 108.800 -0.176 0.000 2.147 389 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.244 389 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.244 389 G C -0.151 174.670 174.900 -0.133 0.000 1.005 389 G CA 0.313 45.313 45.100 -0.166 0.000 0.713 389 G HN 0.848 nan 8.290 nan 0.000 0.515 390 V N 1.896 121.743 119.914 -0.112 0.000 2.397 390 V HA 0.380 4.498 4.120 -0.003 0.000 0.262 390 V C 1.595 177.672 176.094 -0.028 0.000 1.047 390 V CA 0.910 63.169 62.300 -0.069 0.000 1.003 390 V CB 1.044 32.819 31.823 -0.081 0.000 1.037 390 V HN 0.795 nan 8.190 nan 0.000 0.480 391 S N 4.198 119.912 115.700 0.023 0.000 2.503 391 S HA 0.233 4.701 4.470 -0.003 0.000 0.215 391 S C -0.013 174.678 174.600 0.151 0.000 1.003 391 S CA -0.038 58.198 58.200 0.060 0.000 0.910 391 S CB 0.125 63.361 63.200 0.059 0.000 0.790 391 S HN 0.541 nan 8.310 nan 0.000 0.514 392 F N 1.715 121.648 119.950 -0.028 0.000 2.588 392 F HA 0.517 5.043 4.527 -0.002 0.000 0.318 392 F C -1.986 173.791 175.800 -0.039 0.000 1.155 392 F CA -0.938 57.045 58.000 -0.027 0.000 0.967 392 F CB 1.768 40.756 39.000 -0.021 0.000 1.236 392 F HN -0.045 nan 8.300 nan 0.000 0.455 393 D N 6.391 126.337 120.400 -0.755 0.000 2.453 393 D HA 0.140 4.778 4.640 -0.003 0.000 0.238 393 D C 0.707 176.463 176.300 -0.908 0.000 1.088 393 D CA -0.275 53.362 54.000 -0.605 0.000 0.854 393 D CB 1.651 42.218 40.800 -0.387 0.000 1.076 393 D HN 0.699 nan 8.370 nan 0.000 0.533 394 L N 5.084 125.891 121.223 -0.693 0.000 2.127 394 L HA -0.140 4.199 4.340 -0.003 0.000 0.211 394 L C 1.878 178.502 176.870 -0.410 0.000 1.089 394 L CA 1.518 56.077 54.840 -0.470 0.000 0.757 394 L CB -0.532 41.546 42.059 0.032 0.000 0.899 394 L HN 0.522 nan 8.230 nan 0.000 0.434 395 L N -1.040 119.752 121.223 -0.718 0.000 2.017 395 L HA -0.175 4.164 4.340 -0.003 0.000 0.208 395 L C 2.234 178.904 176.870 -0.333 0.000 1.073 395 L CA 1.838 56.188 54.840 -0.816 0.000 0.745 395 L CB -0.555 40.739 42.059 -1.276 0.000 0.894 395 L HN 0.277 nan 8.230 nan 0.000 0.432 396 L N -0.684 120.345 121.223 -0.325 0.000 2.141 396 L HA -0.103 4.235 4.340 -0.003 0.000 0.209 396 L C 2.669 179.523 176.870 -0.028 0.000 1.094 396 L CA 0.924 55.687 54.840 -0.130 0.000 0.763 396 L CB -0.986 40.973 42.059 -0.168 0.000 0.908 396 L HN 0.382 nan 8.230 nan 0.000 0.437 397 A N 0.356 123.083 122.820 -0.155 0.000 1.877 397 A HA -0.150 4.168 4.320 -0.003 0.000 0.216 397 A C 2.567 180.297 177.584 0.242 0.000 1.186 397 A CA 1.729 53.782 52.037 0.027 0.000 0.620 397 A CB -0.676 18.306 19.000 -0.029 0.000 0.822 397 A HN 0.373 nan 8.150 nan 0.000 0.443 398 A N -1.384 121.573 122.820 0.227 0.000 1.877 398 A HA -0.130 4.188 4.320 -0.003 0.000 0.216 398 A C 2.156 179.905 177.584 0.275 0.000 1.186 398 A CA 1.743 54.011 52.037 0.384 0.000 0.620 398 A CB -0.943 18.255 19.000 0.329 0.000 0.822 398 A HN 0.772 nan 8.150 nan 0.000 0.443 399 Y N 0.617 120.963 120.300 0.077 0.000 2.151 399 Y HA -0.200 4.348 4.550 -0.003 0.000 0.284 399 Y C 1.895 177.834 175.900 0.065 0.000 1.166 399 Y CA 1.934 60.068 58.100 0.058 0.000 1.163 399 Y CB -0.314 38.150 38.460 0.006 0.000 0.974 399 Y HN 0.222 nan 8.280 nan 0.000 0.511 400 L N -0.792 120.429 121.223 -0.003 0.000 2.156 400 L HA -0.191 4.148 4.340 -0.003 0.000 0.208 400 L C 2.430 179.266 176.870 -0.057 0.000 1.095 400 L CA 0.831 55.606 54.840 -0.108 0.000 0.770 400 L CB -0.492 41.573 42.059 0.011 0.000 0.914 400 L HN 0.283 nan 8.230 nan 0.000 0.439 401 L N -0.906 120.346 121.223 0.047 0.000 2.093 401 L HA -0.085 4.254 4.340 -0.003 0.000 0.208 401 L C 0.273 177.205 176.870 0.104 0.000 1.085 401 L CA 0.959 55.838 54.840 0.064 0.000 0.755 401 L CB 0.017 42.125 42.059 0.081 0.000 0.904 401 L HN 0.242 nan 8.230 nan 0.000 0.435 402 D N -2.417 118.033 120.400 0.083 0.000 2.362 402 D HA 0.137 4.775 4.640 -0.003 0.000 0.228 402 D C -2.137 174.201 176.300 0.064 0.000 1.326 402 D CA -1.119 52.950 54.000 0.116 0.000 0.927 402 D CB 1.254 42.113 40.800 0.099 0.000 1.501 402 D HN -0.246 nan 8.370 nan 0.000 0.519 403 P HA -0.051 nan 4.420 nan 0.000 0.219 403 P C 1.199 178.561 177.300 0.103 0.000 1.146 403 P CA 1.134 64.218 63.100 -0.028 0.000 0.808 403 P CB 0.359 31.945 31.700 -0.189 0.000 0.779 404 A N -0.268 122.604 122.820 0.086 0.000 1.972 404 A HA -0.236 4.082 4.320 -0.003 0.000 0.219 404 A C 2.178 179.818 177.584 0.094 0.000 1.169 404 A CA 1.348 53.437 52.037 0.087 0.000 0.635 404 A CB -1.149 17.898 19.000 0.078 0.000 0.810 404 A HN 0.097 nan 8.150 nan 0.000 0.446 405 Q N -1.052 118.809 119.800 0.102 0.000 2.181 405 Q HA -0.087 4.252 4.340 -0.003 0.000 0.205 405 Q C 1.420 177.495 176.000 0.124 0.000 0.980 405 Q CA 1.126 56.992 55.803 0.105 0.000 0.862 405 Q CB -0.908 27.901 28.738 0.119 0.000 0.905 405 Q HN 1.120 nan 8.270 nan 0.000 0.429 406 G N 0.594 109.484 108.800 0.150 0.000 2.272 406 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.280 406 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.280 406 G C -0.008 174.990 174.900 0.164 0.000 1.067 406 G CA 0.279 45.471 45.100 0.153 0.000 0.902 406 G HN 0.213 nan 8.290 nan 0.000 0.500 407 V N 0.945 120.978 119.914 0.198 0.000 2.450 407 V HA 0.289 4.407 4.120 -0.003 0.000 0.281 407 V C 1.162 177.416 176.094 0.266 0.000 1.019 407 V CA 1.305 63.745 62.300 0.233 0.000 1.062 407 V CB 0.937 32.925 31.823 0.277 0.000 0.979 407 V HN 0.699 nan 8.190 nan 0.000 0.477 408 D N 1.459 122.018 120.400 0.265 0.000 2.500 408 D HA 0.168 4.806 4.640 -0.003 0.000 0.217 408 D C -0.051 176.458 176.300 0.349 0.000 1.159 408 D CA -0.230 53.947 54.000 0.295 0.000 0.828 408 D CB 0.417 41.329 40.800 0.186 0.000 1.039 408 D HN 0.613 nan 8.370 nan 0.000 0.512 409 D N -1.317 119.208 120.400 0.208 0.000 2.583 409 D HA 0.098 4.736 4.640 -0.003 0.000 0.248 409 D C 0.923 176.843 176.300 -0.634 0.000 1.209 409 D CA -0.948 52.923 54.000 -0.214 0.000 0.848 409 D CB 1.355 42.125 40.800 -0.050 0.000 1.431 409 D HN -0.207 nan 8.370 nan 0.000 0.436 410 V N 0.742 120.048 119.914 -1.014 0.000 2.392 410 V HA -0.205 3.913 4.120 -0.003 0.000 0.249 410 V C 2.575 178.536 176.094 -0.222 0.000 1.059 410 V CA 2.739 64.600 62.300 -0.732 0.000 1.051 410 V CB -1.124 30.388 31.823 -0.519 0.000 0.658 410 V HN 0.789 nan 8.190 nan 0.000 0.455 411 A N 0.019 122.776 122.820 -0.107 0.000 1.908 411 A HA -0.157 4.161 4.320 -0.003 0.000 0.218 411 A C 2.450 180.074 177.584 0.066 0.000 1.181 411 A CA 2.208 54.261 52.037 0.027 0.000 0.627 411 A CB -0.818 18.208 19.000 0.044 0.000 0.818 411 A HN 0.589 nan 8.150 nan 0.000 0.445 412 A N -0.267 122.588 122.820 0.058 0.000 1.902 412 A HA 0.151 4.470 4.320 -0.003 0.000 0.217 412 A C 2.502 180.187 177.584 0.168 0.000 1.181 412 A CA 2.178 54.283 52.037 0.113 0.000 0.623 412 A CB -0.976 18.101 19.000 0.128 0.000 0.818 412 A HN 1.052 nan 8.150 nan 0.000 0.443 413 A N -0.194 122.736 122.820 0.184 0.000 1.873 413 A HA 0.218 4.536 4.320 -0.003 0.000 0.215 413 A C 2.509 180.288 177.584 0.326 0.000 1.186 413 A CA 1.924 54.128 52.037 0.279 0.000 0.616 413 A CB -1.054 18.073 19.000 0.212 0.000 0.823 413 A HN 1.083 nan 8.150 nan 0.000 0.442 414 A N -0.304 122.635 122.820 0.198 0.000 1.978 414 A HA -0.198 4.120 4.320 -0.003 0.000 0.220 414 A C 2.084 179.838 177.584 0.283 0.000 1.170 414 A CA 2.061 54.241 52.037 0.238 0.000 0.636 414 A CB -0.449 18.683 19.000 0.221 0.000 0.810 414 A HN 0.533 nan 8.150 nan 0.000 0.448 415 K N -0.943 119.587 120.400 0.216 0.000 2.209 415 K HA -0.017 4.301 4.320 -0.003 0.000 0.204 415 K C 1.874 178.562 176.600 0.148 0.000 1.048 415 K CA 1.243 57.629 56.287 0.165 0.000 0.940 415 K CB -0.232 32.341 32.500 0.121 0.000 0.729 415 K HN 0.544 nan 8.250 nan 0.000 0.451 416 M N 0.201 119.911 119.600 0.184 0.000 2.358 416 M HA -0.120 4.359 4.480 -0.003 0.000 0.264 416 M C 0.746 177.076 176.300 0.050 0.000 1.064 416 M CA 1.294 56.660 55.300 0.111 0.000 1.093 416 M CB 0.306 32.993 32.600 0.144 0.000 1.401 416 M HN -0.135 nan 8.290 nan 0.000 0.440 417 K N 0.434 120.909 120.400 0.125 0.000 2.593 417 K HA 0.152 4.470 4.320 -0.003 0.000 0.208 417 K C -0.061 176.620 176.600 0.136 0.000 1.051 417 K CA 0.065 56.407 56.287 0.092 0.000 1.111 417 K CB 0.590 33.167 32.500 0.129 0.000 0.849 417 K HN 0.210 nan 8.250 nan 0.000 0.479 418 Q N -0.818 119.054 119.800 0.120 0.000 2.481 418 Q HA -0.270 4.068 4.340 -0.003 0.000 0.272 418 Q C -0.674 175.406 176.000 0.135 0.000 1.157 418 Q CA 0.928 56.790 55.803 0.099 0.000 0.935 418 Q CB -2.910 25.861 28.738 0.056 0.000 1.338 418 Q HN 0.498 nan 8.270 nan 0.000 0.494 419 Y N 0.028 120.369 120.300 0.068 0.000 2.342 419 Y HA 0.326 4.877 4.550 0.002 0.000 0.338 419 Y C 0.804 176.740 175.900 0.060 0.000 0.965 419 Y CA -0.265 57.877 58.100 0.069 0.000 1.159 419 Y CB 0.900 39.417 38.460 0.096 0.000 1.157 419 Y HN 0.032 nan 8.280 nan 0.000 0.486 420 E N 3.571 123.683 120.200 -0.146 0.000 2.758 420 E HA 0.243 4.591 4.350 -0.003 0.000 0.215 420 E C 0.317 176.851 176.600 -0.110 0.000 0.985 420 E CA -0.128 56.247 56.400 -0.042 0.000 1.102 420 E CB 0.798 30.484 29.700 -0.024 0.000 1.042 420 E HN 0.667 nan 8.360 nan 0.000 0.480 421 A N 1.282 123.905 122.820 -0.329 0.000 2.543 421 A HA 0.286 4.604 4.320 -0.003 0.000 0.258 421 A C 0.026 177.647 177.584 0.061 0.000 1.391 421 A CA 0.097 52.021 52.037 -0.189 0.000 1.066 421 A CB -0.009 18.781 19.000 -0.351 0.000 0.972 421 A HN 0.110 nan 8.150 nan 0.000 0.560 422 V N -0.586 119.395 119.914 0.111 0.000 3.077 422 V HA 0.494 4.612 4.120 -0.003 0.000 0.299 422 V C -1.125 175.034 176.094 0.109 0.000 1.276 422 V CA -1.069 61.320 62.300 0.148 0.000 0.993 422 V CB 2.077 34.017 31.823 0.195 0.000 1.076 422 V HN 0.642 nan 8.190 nan 0.000 0.434 423 R N 4.720 125.291 120.500 0.118 0.000 2.536 423 R HA 0.596 4.934 4.340 -0.003 0.000 0.279 423 R C -2.617 173.713 176.300 0.050 0.000 1.001 423 R CA -1.749 54.369 56.100 0.030 0.000 1.027 423 R CB 1.057 31.300 30.300 -0.095 0.000 1.096 423 R HN 0.490 nan 8.270 nan 0.000 0.502 424 P HA 0.009 nan 4.420 nan 0.000 0.271 424 P C -0.256 177.020 177.300 -0.040 0.000 1.218 424 P CA -0.152 62.955 63.100 0.010 0.000 0.780 424 P CB 0.625 32.329 31.700 0.007 0.000 0.901 425 D N 1.422 121.854 120.400 0.053 0.000 2.123 425 D HA -0.201 4.438 4.640 -0.003 0.000 0.196 425 D C 1.544 177.856 176.300 0.019 0.000 0.992 425 D CA 1.414 55.468 54.000 0.090 0.000 0.833 425 D CB -0.171 40.826 40.800 0.328 0.000 0.954 425 D HN 0.612 nan 8.370 nan 0.000 0.455 426 E N 0.455 120.688 120.200 0.054 0.000 2.160 426 E HA -0.168 4.180 4.350 -0.003 0.000 0.195 426 E C 1.910 178.494 176.600 -0.027 0.000 0.991 426 E CA 0.996 57.424 56.400 0.047 0.000 0.810 426 E CB 0.066 29.794 29.700 0.048 0.000 0.742 426 E HN 0.193 nan 8.360 nan 0.000 0.466 427 A N 0.144 122.909 122.820 -0.091 0.000 1.897 427 A HA -0.088 4.230 4.320 -0.003 0.000 0.215 427 A C 2.303 179.764 177.584 -0.206 0.000 1.181 427 A CA 1.263 53.227 52.037 -0.122 0.000 0.620 427 A CB -0.302 18.625 19.000 -0.121 0.000 0.821 427 A HN 0.209 nan 8.150 nan 0.000 0.443 428 V N -1.799 117.880 119.914 -0.392 0.000 2.346 428 V HA -0.188 3.931 4.120 -0.003 0.000 0.244 428 V C 2.154 177.988 176.094 -0.433 0.000 1.037 428 V CA 1.567 63.522 62.300 -0.575 0.000 1.029 428 V CB -1.039 30.085 31.823 -1.165 0.000 0.663 428 V HN 0.694 nan 8.190 nan 0.000 0.454 429 Y N 0.485 120.735 120.300 -0.084 0.000 2.500 429 Y HA 0.479 5.029 4.550 -0.001 0.000 0.270 429 Y C 1.667 177.556 175.900 -0.018 0.000 1.134 429 Y CA 0.299 58.381 58.100 -0.029 0.000 1.293 429 Y CB -0.016 38.445 38.460 0.003 0.000 1.063 429 Y HN 0.379 nan 8.280 nan 0.000 0.534 430 G N 1.834 110.685 108.800 0.085 0.000 2.796 430 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.226 430 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.226 430 G C -0.708 174.240 174.900 0.079 0.000 1.381 430 G CA -0.125 45.009 45.100 0.057 0.000 0.867 430 G HN 0.403 nan 8.290 nan 0.000 0.552 431 K N -0.793 119.639 120.400 0.053 0.000 2.480 431 K HA 0.801 5.120 4.320 -0.003 0.000 0.258 431 K C 1.044 177.665 176.600 0.035 0.000 0.990 431 K CA -0.001 56.316 56.287 0.050 0.000 0.857 431 K CB 1.574 34.102 32.500 0.046 0.000 1.384 431 K HN 2.548 nan 8.250 nan 0.000 0.446 432 G N 0.872 109.690 108.800 0.030 0.000 2.622 432 G HA2 -0.451 3.507 3.960 -0.003 0.000 0.307 432 G HA3 -0.451 3.507 3.960 -0.003 0.000 0.307 432 G C 1.017 175.928 174.900 0.018 0.000 1.226 432 G CA 1.274 46.387 45.100 0.021 0.000 0.997 432 G HN 1.112 nan 8.290 nan 0.000 0.551 433 A N -0.936 121.893 122.820 0.015 0.000 1.969 433 A HA 0.125 4.443 4.320 -0.003 0.000 0.218 433 A C 2.204 179.798 177.584 0.016 0.000 1.169 433 A CA 2.604 54.649 52.037 0.013 0.000 0.635 433 A CB -0.351 18.655 19.000 0.010 0.000 0.810 433 A HN 0.585 nan 8.150 nan 0.000 0.445 434 K N -0.254 120.158 120.400 0.020 0.000 2.432 434 K HA 0.068 4.386 4.320 -0.003 0.000 0.196 434 K C 1.018 177.639 176.600 0.035 0.000 1.038 434 K CA 0.047 56.348 56.287 0.023 0.000 0.986 434 K CB -0.195 32.318 32.500 0.021 0.000 0.782 434 K HN 0.490 nan 8.250 nan 0.000 0.485 435 R N 0.784 121.308 120.500 0.039 0.000 2.585 435 R HA 0.228 4.566 4.340 -0.003 0.000 0.275 435 R C -0.848 175.484 176.300 0.054 0.000 1.018 435 R CA 0.569 56.703 56.100 0.057 0.000 1.072 435 R CB 0.201 30.526 30.300 0.042 0.000 0.953 435 R HN 0.159 nan 8.270 nan 0.000 0.419 436 A N 3.078 125.951 122.820 0.088 0.000 2.581 436 A HA 0.269 4.587 4.320 -0.003 0.000 0.294 436 A C -1.422 176.252 177.584 0.151 0.000 1.035 436 A CA -0.822 51.263 52.037 0.079 0.000 0.684 436 A CB 1.097 20.131 19.000 0.058 0.000 1.282 436 A HN 0.439 nan 8.150 nan 0.000 0.417 437 V N 3.855 123.839 119.914 0.117 0.000 2.455 437 V HA 0.398 4.516 4.120 -0.003 0.000 0.273 437 V C -1.219 174.965 176.094 0.149 0.000 1.045 437 V CA -0.495 61.916 62.300 0.184 0.000 0.976 437 V CB 0.524 32.409 31.823 0.103 0.000 0.993 437 V HN 0.869 nan 8.190 nan 0.000 0.475 438 P HA 0.237 nan 4.420 nan 0.000 0.277 438 P C -0.501 176.832 177.300 0.056 0.000 1.276 438 P CA -0.625 62.517 63.100 0.070 0.000 0.788 438 P CB 0.716 32.426 31.700 0.018 0.000 1.114 439 D N 0.011 120.426 120.400 0.025 0.000 2.378 439 D HA -0.045 4.594 4.640 -0.003 0.000 0.238 439 D C 1.331 177.631 176.300 -0.001 0.000 1.180 439 D CA 0.063 54.072 54.000 0.016 0.000 0.895 439 D CB 0.656 41.458 40.800 0.004 0.000 1.192 439 D HN 0.505 nan 8.370 nan 0.000 0.438 440 E N 1.081 121.277 120.200 -0.006 0.000 2.086 440 E HA -0.207 4.142 4.350 -0.003 0.000 0.200 440 E C -0.932 175.587 176.600 -0.136 0.000 1.012 440 E CA 1.371 57.732 56.400 -0.064 0.000 0.812 440 E CB -0.387 29.296 29.700 -0.028 0.000 0.743 440 E HN 0.270 nan 8.360 nan 0.000 0.453 441 P HA -0.167 nan 4.420 nan 0.000 0.215 441 P C 1.440 178.717 177.300 -0.038 0.000 1.157 441 P CA 1.237 64.310 63.100 -0.044 0.000 0.874 441 P CB 0.054 31.741 31.700 -0.023 0.000 0.790 442 V N -0.891 118.999 119.914 -0.041 0.000 2.453 442 V HA -0.157 3.961 4.120 -0.003 0.000 0.247 442 V C 2.339 178.404 176.094 -0.049 0.000 1.048 442 V CA 1.212 63.487 62.300 -0.041 0.000 1.049 442 V CB -1.132 30.662 31.823 -0.049 0.000 0.672 442 V HN 0.044 nan 8.190 nan 0.000 0.457 443 L N 1.290 122.483 121.223 -0.050 0.000 2.005 443 L HA -0.031 4.308 4.340 -0.003 0.000 0.207 443 L C 2.486 179.287 176.870 -0.115 0.000 1.072 443 L CA 2.441 57.282 54.840 0.003 0.000 0.744 443 L CB -1.058 41.041 42.059 0.067 0.000 0.895 443 L HN 0.196 nan 8.230 nan 0.000 0.433 444 A N -0.519 122.033 122.820 -0.446 0.000 1.908 444 A HA -0.295 4.023 4.320 -0.003 0.000 0.218 444 A C 2.270 179.493 177.584 -0.602 0.000 1.181 444 A CA 1.951 53.455 52.037 -0.889 0.000 0.627 444 A CB -0.807 17.469 19.000 -1.208 0.000 0.818 444 A HN 0.669 nan 8.150 nan 0.000 0.445 445 E N -0.960 119.069 120.200 -0.286 0.000 2.072 445 E HA -0.248 4.100 4.350 -0.003 0.000 0.191 445 E C 1.872 178.407 176.600 -0.109 0.000 0.985 445 E CA 1.659 57.957 56.400 -0.170 0.000 0.801 445 E CB -0.399 29.355 29.700 0.090 0.000 0.750 445 E HN 0.726 nan 8.360 nan 0.000 0.452 446 H N 0.472 119.453 119.070 -0.147 0.000 2.321 446 H HA -0.037 4.517 4.556 -0.004 0.000 0.300 446 H C 1.858 177.142 175.328 -0.073 0.000 1.087 446 H CA 2.117 58.099 56.048 -0.110 0.000 1.319 446 H CB -0.295 29.378 29.762 -0.147 0.000 1.379 446 H HN 0.220 nan 8.280 nan 0.000 0.501 447 L N -0.619 120.510 121.223 -0.157 0.000 2.083 447 L HA -0.137 4.201 4.340 -0.003 0.000 0.209 447 L C 2.553 179.335 176.870 -0.148 0.000 1.083 447 L CA 1.052 55.806 54.840 -0.144 0.000 0.752 447 L CB -0.563 41.544 42.059 0.080 0.000 0.899 447 L HN 0.203 nan 8.230 nan 0.000 0.433 448 V N -0.026 119.757 119.914 -0.219 0.000 2.358 448 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 448 V C 2.649 178.673 176.094 -0.117 0.000 1.047 448 V CA 1.643 63.803 62.300 -0.232 0.000 1.035 448 V CB -0.579 30.923 31.823 -0.536 0.000 0.658 448 V HN 0.407 nan 8.190 nan 0.000 0.452 449 R N -0.106 120.338 120.500 -0.093 0.000 2.096 449 R HA -0.139 4.200 4.340 -0.003 0.000 0.235 449 R C 2.425 178.723 176.300 -0.004 0.000 1.127 449 R CA 1.305 57.408 56.100 0.006 0.000 0.968 449 R CB -0.261 30.071 30.300 0.053 0.000 0.861 449 R HN 0.502 nan 8.270 nan 0.000 0.440 450 K N 0.161 120.491 120.400 -0.116 0.000 2.025 450 K HA -0.067 4.251 4.320 -0.003 0.000 0.207 450 K C 2.173 178.744 176.600 -0.047 0.000 1.049 450 K CA 1.303 57.513 56.287 -0.128 0.000 0.933 450 K CB -0.147 32.203 32.500 -0.251 0.000 0.714 450 K HN 0.127 nan 8.250 nan 0.000 0.438 451 A N 1.692 124.496 122.820 -0.027 0.000 1.902 451 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 451 A C 2.393 180.022 177.584 0.074 0.000 1.181 451 A CA 1.912 53.970 52.037 0.035 0.000 0.623 451 A CB -0.610 18.401 19.000 0.019 0.000 0.818 451 A HN 0.342 nan 8.150 nan 0.000 0.443 452 A N -0.177 122.674 122.820 0.052 0.000 1.902 452 A HA 0.171 4.489 4.320 -0.003 0.000 0.217 452 A C 2.506 180.152 177.584 0.104 0.000 1.181 452 A CA 2.066 54.171 52.037 0.114 0.000 0.623 452 A CB -0.994 18.080 19.000 0.124 0.000 0.818 452 A HN 1.031 nan 8.150 nan 0.000 0.443 453 A N 0.044 122.852 122.820 -0.019 0.000 1.877 453 A HA -0.090 4.228 4.320 -0.003 0.000 0.216 453 A C 2.125 179.574 177.584 -0.226 0.000 1.186 453 A CA 1.537 53.358 52.037 -0.360 0.000 0.620 453 A CB -0.649 18.180 19.000 -0.286 0.000 0.822 453 A HN 0.488 nan 8.150 nan 0.000 0.443 454 I N -1.635 118.912 120.570 -0.039 0.000 2.163 454 I HA -0.309 3.859 4.170 -0.003 0.000 0.243 454 I C 2.546 178.713 176.117 0.083 0.000 1.085 454 I CA 1.635 62.968 61.300 0.054 0.000 1.347 454 I CB -0.374 37.717 38.000 0.152 0.000 1.044 454 I HN 0.726 nan 8.210 nan 0.000 0.408 455 W N 2.134 123.400 121.300 -0.058 0.000 2.338 455 W HA -0.296 4.360 4.660 -0.007 0.000 0.304 455 W C 2.392 178.863 176.519 -0.082 0.000 1.212 455 W CA 2.179 59.495 57.345 -0.050 0.000 1.264 455 W CB -0.027 29.426 29.460 -0.012 0.000 1.142 455 W HN 0.202 nan 8.180 nan 0.000 0.512 456 E N 0.584 120.783 120.200 -0.001 0.000 2.112 456 E HA -0.145 4.204 4.350 -0.003 0.000 0.190 456 E C 2.201 178.713 176.600 -0.146 0.000 0.979 456 E CA 1.516 57.858 56.400 -0.098 0.000 0.814 456 E CB -0.895 28.792 29.700 -0.021 0.000 0.762 456 E HN 0.340 nan 8.360 nan 0.000 0.460 457 L N 0.532 121.662 121.223 -0.154 0.000 2.418 457 L HA 0.084 4.423 4.340 -0.003 0.000 0.218 457 L C 2.461 179.315 176.870 -0.028 0.000 1.125 457 L CA 0.769 55.598 54.840 -0.018 0.000 0.835 457 L CB -0.368 41.687 42.059 -0.007 0.000 0.953 457 L HN 0.262 nan 8.230 nan 0.000 0.454 458 E N 1.167 121.171 120.200 -0.327 0.000 2.049 458 E HA -0.323 4.026 4.350 -0.003 0.000 0.198 458 E C 2.315 178.617 176.600 -0.497 0.000 1.007 458 E CA 1.664 57.569 56.400 -0.826 0.000 0.809 458 E CB 0.013 29.124 29.700 -0.982 0.000 0.749 458 E HN 0.326 nan 8.360 nan 0.000 0.450 459 R N 0.143 120.449 120.500 -0.323 0.000 2.080 459 R HA -0.109 4.230 4.340 -0.003 0.000 0.236 459 R C -0.571 175.681 176.300 -0.080 0.000 1.137 459 R CA 2.146 58.127 56.100 -0.198 0.000 0.943 459 R CB -0.962 29.227 30.300 -0.185 0.000 0.846 459 R HN 0.314 nan 8.270 nan 0.000 0.431 460 P HA -0.159 nan 4.420 nan 0.000 0.218 460 P C 1.025 178.320 177.300 -0.007 0.000 1.149 460 P CA 1.354 64.449 63.100 -0.010 0.000 0.817 460 P CB -0.158 31.546 31.700 0.006 0.000 0.785 461 F N -0.110 119.835 119.950 -0.009 0.000 2.113 461 F HA -0.051 4.473 4.527 -0.005 0.000 0.297 461 F C 2.653 178.512 175.800 0.098 0.000 1.103 461 F CA 1.149 59.205 58.000 0.095 0.000 1.248 461 F CB -1.246 37.916 39.000 0.270 0.000 0.999 461 F HN -0.265 nan 8.300 nan 0.000 0.475 462 L N -0.411 120.945 121.223 0.222 0.000 2.046 462 L HA -0.244 4.094 4.340 -0.003 0.000 0.208 462 L C 2.066 178.973 176.870 0.061 0.000 1.077 462 L CA 1.252 56.179 54.840 0.145 0.000 0.747 462 L CB -0.651 41.428 42.059 0.033 0.000 0.896 462 L HN 0.063 nan 8.230 nan 0.000 0.432 463 D N -0.284 120.124 120.400 0.013 0.000 2.123 463 D HA -0.236 4.402 4.640 -0.003 0.000 0.196 463 D C 2.045 178.334 176.300 -0.019 0.000 0.992 463 D CA 1.264 55.256 54.000 -0.013 0.000 0.833 463 D CB -0.014 40.767 40.800 -0.032 0.000 0.954 463 D HN 0.365 nan 8.370 nan 0.000 0.455 464 E N 0.098 120.277 120.200 -0.036 0.000 2.072 464 E HA -0.099 4.249 4.350 -0.003 0.000 0.191 464 E C 2.294 178.879 176.600 -0.024 0.000 0.985 464 E CA 0.315 56.682 56.400 -0.055 0.000 0.801 464 E CB -0.051 29.576 29.700 -0.122 0.000 0.750 464 E HN 0.199 nan 8.360 nan 0.000 0.452 465 L N 0.477 121.711 121.223 0.019 0.000 2.079 465 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 465 L C 2.803 179.680 176.870 0.012 0.000 1.081 465 L CA 1.192 56.055 54.840 0.038 0.000 0.752 465 L CB -0.354 41.767 42.059 0.103 0.000 0.896 465 L HN 0.088 nan 8.230 nan 0.000 0.433 466 R N 0.575 121.082 120.500 0.012 0.000 2.073 466 R HA -0.127 4.212 4.340 -0.003 0.000 0.234 466 R C 2.341 178.626 176.300 -0.025 0.000 1.134 466 R CA 1.541 57.638 56.100 -0.004 0.000 0.952 466 R CB -0.278 30.021 30.300 -0.002 0.000 0.850 466 R HN 0.197 nan 8.270 nan 0.000 0.433 467 R N -0.157 120.327 120.500 -0.027 0.000 2.096 467 R HA -0.038 4.300 4.340 -0.003 0.000 0.235 467 R C 1.454 177.727 176.300 -0.046 0.000 1.127 467 R CA 1.504 57.584 56.100 -0.032 0.000 0.968 467 R CB -0.361 29.921 30.300 -0.030 0.000 0.861 467 R HN 0.255 nan 8.270 nan 0.000 0.440 468 N N 0.774 119.440 118.700 -0.055 0.000 2.515 468 N HA -0.066 4.672 4.740 -0.003 0.000 0.185 468 N C -0.424 175.022 175.510 -0.107 0.000 1.109 468 N CA 0.490 53.489 53.050 -0.085 0.000 0.903 468 N CB 0.152 38.585 38.487 -0.091 0.000 0.969 468 N HN 0.206 nan 8.380 nan 0.000 0.450 469 E N -0.865 119.275 120.200 -0.101 0.000 2.553 469 E HA -0.256 4.092 4.350 -0.003 0.000 0.264 469 E C -0.252 176.290 176.600 -0.098 0.000 1.068 469 E CA 0.258 56.564 56.400 -0.158 0.000 0.774 469 E CB -1.587 27.905 29.700 -0.346 0.000 1.349 469 E HN 0.517 nan 8.360 nan 0.000 0.404 470 Q N -0.433 119.356 119.800 -0.017 0.000 2.171 470 Q HA -0.007 4.331 4.340 -0.003 0.000 0.218 470 Q C 1.312 177.345 176.000 0.055 0.000 0.822 470 Q CA 0.269 56.096 55.803 0.041 0.000 0.987 470 Q CB 0.488 29.240 28.738 0.024 0.000 1.144 470 Q HN 0.376 nan 8.270 nan 0.000 0.494 471 D N 1.008 121.435 120.400 0.045 0.000 2.117 471 D HA -0.206 4.433 4.640 -0.003 0.000 0.197 471 D C 1.543 177.879 176.300 0.059 0.000 0.987 471 D CA 0.948 54.983 54.000 0.059 0.000 0.829 471 D CB -0.063 40.764 40.800 0.045 0.000 0.961 471 D HN 0.161 nan 8.370 nan 0.000 0.460 472 R N -0.341 120.195 120.500 0.060 0.000 2.115 472 R HA 0.034 4.372 4.340 -0.003 0.000 0.226 472 R C 2.437 178.769 176.300 0.053 0.000 1.100 472 R CA 0.234 56.367 56.100 0.056 0.000 0.980 472 R CB -0.327 30.011 30.300 0.063 0.000 0.875 472 R HN 0.143 nan 8.270 nan 0.000 0.445 473 L N 1.064 122.328 121.223 0.068 0.000 2.079 473 L HA -0.156 4.183 4.340 -0.003 0.000 0.210 473 L C 1.949 178.842 176.870 0.040 0.000 1.081 473 L CA 1.520 56.392 54.840 0.054 0.000 0.752 473 L CB -0.349 41.750 42.059 0.067 0.000 0.896 473 L HN 0.132 nan 8.230 nan 0.000 0.433 474 L N -1.839 119.410 121.223 0.043 0.000 2.084 474 L HA -0.025 4.314 4.340 -0.003 0.000 0.202 474 L C 2.235 179.112 176.870 0.011 0.000 1.074 474 L CA 1.547 56.402 54.840 0.025 0.000 0.757 474 L CB -0.546 41.533 42.059 0.035 0.000 0.918 474 L HN 0.016 nan 8.230 nan 0.000 0.444 475 V N -0.156 119.775 119.914 0.029 0.000 2.515 475 V HA -0.176 3.943 4.120 -0.003 0.000 0.250 475 V C 2.087 178.186 176.094 0.009 0.000 1.058 475 V CA 1.986 64.299 62.300 0.023 0.000 1.064 475 V CB -0.606 31.240 31.823 0.038 0.000 0.675 475 V HN 0.527 nan 8.190 nan 0.000 0.461 476 E N -1.313 118.895 120.200 0.012 0.000 2.473 476 E HA 0.152 4.500 4.350 -0.003 0.000 0.204 476 E C 1.485 178.084 176.600 -0.001 0.000 0.994 476 E CA 0.055 56.458 56.400 0.005 0.000 0.945 476 E CB 0.727 30.433 29.700 0.010 0.000 0.990 476 E HN 0.423 nan 8.360 nan 0.000 0.493 477 L N 0.359 121.584 121.223 0.002 0.000 2.919 477 L HA 0.118 4.457 4.340 -0.003 0.000 0.169 477 L C 1.835 178.703 176.870 -0.005 0.000 1.228 477 L CA 0.554 55.394 54.840 -0.001 0.000 0.862 477 L CB 0.223 42.286 42.059 0.006 0.000 1.313 477 L HN -0.215 nan 8.230 nan 0.000 0.526 478 E N 0.123 120.326 120.200 0.004 0.000 2.058 478 E HA -0.268 4.080 4.350 -0.003 0.000 0.194 478 E C 2.020 178.599 176.600 -0.035 0.000 0.997 478 E CA 1.636 58.034 56.400 -0.003 0.000 0.801 478 E CB -0.274 29.440 29.700 0.023 0.000 0.746 478 E HN 0.599 nan 8.360 nan 0.000 0.450 479 Q N -0.337 119.437 119.800 -0.043 0.000 2.046 479 Q HA -0.093 4.246 4.340 -0.003 0.000 0.200 479 Q C -0.533 175.435 176.000 -0.053 0.000 0.975 479 Q CA 1.371 57.136 55.803 -0.064 0.000 0.836 479 Q CB -0.777 27.922 28.738 -0.064 0.000 0.896 479 Q HN 0.232 nan 8.270 nan 0.000 0.428 480 P HA -0.154 nan 4.420 nan 0.000 0.217 480 P C 1.234 178.510 177.300 -0.039 0.000 1.150 480 P CA 0.832 63.909 63.100 -0.038 0.000 0.832 480 P CB 0.012 31.694 31.700 -0.029 0.000 0.787 481 L N -0.488 120.713 121.223 -0.037 0.000 2.083 481 L HA -0.112 4.226 4.340 -0.003 0.000 0.209 481 L C 2.362 179.205 176.870 -0.045 0.000 1.083 481 L CA 1.893 56.708 54.840 -0.042 0.000 0.752 481 L CB -1.563 40.473 42.059 -0.038 0.000 0.899 481 L HN -0.094 nan 8.230 nan 0.000 0.433 482 S N -1.378 114.293 115.700 -0.049 0.000 2.383 482 S HA -0.200 4.268 4.470 -0.003 0.000 0.229 482 S C 2.079 176.656 174.600 -0.039 0.000 1.030 482 S CA 1.713 59.883 58.200 -0.050 0.000 1.002 482 S CB -0.354 62.798 63.200 -0.079 0.000 0.829 482 S HN 0.674 nan 8.310 nan 0.000 0.467 483 S N 1.058 116.730 115.700 -0.047 0.000 2.383 483 S HA 0.087 4.555 4.470 -0.003 0.000 0.227 483 S C 1.724 176.311 174.600 -0.022 0.000 1.026 483 S CA 1.225 59.399 58.200 -0.044 0.000 0.981 483 S CB -0.361 62.807 63.200 -0.053 0.000 0.818 483 S HN 0.541 nan 8.310 nan 0.000 0.472 484 I N 1.360 121.916 120.570 -0.023 0.000 2.252 484 I HA -0.146 4.022 4.170 -0.003 0.000 0.245 484 I C 1.987 178.107 176.117 0.005 0.000 1.102 484 I CA 1.016 62.306 61.300 -0.016 0.000 1.385 484 I CB -0.357 37.622 38.000 -0.035 0.000 1.064 484 I HN 0.228 nan 8.210 nan 0.000 0.414 485 L N 0.545 121.769 121.223 0.002 0.000 2.083 485 L HA -0.199 4.139 4.340 -0.003 0.000 0.209 485 L C 2.850 179.833 176.870 0.188 0.000 1.083 485 L CA 1.262 56.140 54.840 0.063 0.000 0.752 485 L CB -0.734 41.363 42.059 0.064 0.000 0.899 485 L HN 0.247 nan 8.230 nan 0.000 0.433 486 A N 0.021 122.915 122.820 0.124 0.000 1.902 486 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 486 A C 2.161 179.855 177.584 0.185 0.000 1.181 486 A CA 1.581 53.706 52.037 0.146 0.000 0.623 486 A CB -0.374 18.642 19.000 0.027 0.000 0.818 486 A HN 0.451 nan 8.150 nan 0.000 0.443 487 E N -0.675 119.594 120.200 0.115 0.000 2.077 487 E HA -0.175 4.174 4.350 -0.003 0.000 0.193 487 E C 2.083 178.768 176.600 0.142 0.000 0.989 487 E CA 1.435 57.906 56.400 0.118 0.000 0.800 487 E CB -0.275 29.450 29.700 0.041 0.000 0.746 487 E HN 0.662 nan 8.360 nan 0.000 0.452 488 M N 0.571 120.257 119.600 0.144 0.000 2.086 488 M HA -0.188 4.291 4.480 -0.003 0.000 0.261 488 M C 2.107 178.557 176.300 0.250 0.000 1.067 488 M CA 1.579 56.977 55.300 0.165 0.000 1.116 488 M CB -0.168 32.544 32.600 0.187 0.000 1.348 488 M HN 0.048 nan 8.290 nan 0.000 0.407 489 E N -0.194 120.237 120.200 0.386 0.000 2.051 489 E HA -0.214 4.134 4.350 -0.003 0.000 0.192 489 E C 1.823 178.755 176.600 0.553 0.000 0.991 489 E CA 1.361 58.050 56.400 0.483 0.000 0.799 489 E CB -0.295 29.788 29.700 0.639 0.000 0.748 489 E HN 0.388 nan 8.360 nan 0.000 0.449 490 F N 1.571 121.723 119.950 0.338 0.000 2.134 490 F HA -0.153 4.373 4.527 -0.002 0.000 0.299 490 F C 2.159 177.993 175.800 0.056 0.000 1.097 490 F CA 1.310 59.404 58.000 0.156 0.000 1.264 490 F CB -0.421 38.541 39.000 -0.064 0.000 1.001 490 F HN -0.060 nan 8.300 nan 0.000 0.479 491 A N 0.262 123.023 122.820 -0.099 0.000 1.877 491 A HA 0.274 4.593 4.320 -0.003 0.000 0.216 491 A C 1.703 179.132 177.584 -0.259 0.000 1.186 491 A CA 1.338 53.209 52.037 -0.276 0.000 0.620 491 A CB -1.555 17.285 19.000 -0.266 0.000 0.822 491 A HN 1.058 nan 8.150 nan 0.000 0.443 492 G N -2.533 106.137 108.800 -0.217 0.000 2.860 492 G HA2 0.021 3.979 3.960 -0.003 0.000 0.553 492 G HA3 0.021 3.979 3.960 -0.003 0.000 0.553 492 G C -0.487 174.264 174.900 -0.248 0.000 1.439 492 G CA -0.334 44.486 45.100 -0.467 0.000 0.879 492 G HN 1.173 nan 8.290 nan 0.000 0.545 493 V N 0.671 120.459 119.914 -0.209 0.000 2.495 493 V HA 0.594 4.713 4.120 -0.003 0.000 0.298 493 V C 0.445 176.502 176.094 -0.062 0.000 1.031 493 V CA -0.746 61.530 62.300 -0.040 0.000 0.871 493 V CB 1.705 33.601 31.823 0.121 0.000 0.988 493 V HN 1.001 nan 8.190 nan 0.000 0.432 494 K N 3.720 124.096 120.400 -0.041 0.000 2.368 494 K HA 0.452 4.770 4.320 -0.003 0.000 0.282 494 K C -0.890 175.648 176.600 -0.102 0.000 1.035 494 K CA 0.147 56.391 56.287 -0.071 0.000 0.973 494 K CB 0.929 33.397 32.500 -0.054 0.000 0.957 494 K HN 0.465 nan 8.250 nan 0.000 0.474 495 V N 3.822 123.638 119.914 -0.164 0.000 2.555 495 V HA 0.201 4.319 4.120 -0.003 0.000 0.302 495 V C -0.467 175.529 176.094 -0.163 0.000 1.038 495 V CA -0.912 61.227 62.300 -0.268 0.000 0.887 495 V CB 1.738 33.358 31.823 -0.338 0.000 0.991 495 V HN 0.806 nan 8.190 nan 0.000 0.434 496 D N 3.018 123.328 120.400 -0.151 0.000 2.522 496 D HA 0.076 4.715 4.640 -0.003 0.000 0.218 496 D C 1.534 177.780 176.300 -0.091 0.000 1.149 496 D CA 0.243 54.191 54.000 -0.087 0.000 0.981 496 D CB 1.110 41.879 40.800 -0.052 0.000 1.041 496 D HN 0.782 nan 8.370 nan 0.000 0.518 497 T N 0.646 115.149 114.554 -0.085 0.000 2.803 497 T HA -0.211 4.137 4.350 -0.003 0.000 0.269 497 T C 1.648 176.317 174.700 -0.051 0.000 1.052 497 T CA 0.996 63.054 62.100 -0.071 0.000 1.136 497 T CB 0.003 68.836 68.868 -0.058 0.000 0.864 497 T HN 0.279 nan 8.240 nan 0.000 0.467 498 K N 0.565 120.940 120.400 -0.042 0.000 2.148 498 K HA 0.038 4.357 4.320 -0.003 0.000 0.204 498 K C 2.605 179.185 176.600 -0.033 0.000 1.050 498 K CA 1.090 57.358 56.287 -0.032 0.000 0.942 498 K CB -0.152 32.333 32.500 -0.026 0.000 0.724 498 K HN 0.218 nan 8.250 nan 0.000 0.446 499 R N 1.562 122.039 120.500 -0.039 0.000 2.066 499 R HA -0.038 4.301 4.340 -0.003 0.000 0.232 499 R C 1.998 178.274 176.300 -0.040 0.000 1.131 499 R CA 1.242 57.318 56.100 -0.039 0.000 0.955 499 R CB -0.546 29.730 30.300 -0.040 0.000 0.851 499 R HN 0.104 nan 8.270 nan 0.000 0.432 500 L N 0.234 121.430 121.223 -0.046 0.000 2.046 500 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 500 L C 2.269 179.123 176.870 -0.027 0.000 1.077 500 L CA 1.813 56.632 54.840 -0.036 0.000 0.747 500 L CB -0.429 41.603 42.059 -0.046 0.000 0.896 500 L HN 0.359 nan 8.230 nan 0.000 0.432 501 E N -0.711 119.472 120.200 -0.029 0.000 2.153 501 E HA -0.276 4.072 4.350 -0.003 0.000 0.194 501 E C 2.083 178.669 176.600 -0.022 0.000 0.988 501 E CA 0.909 57.295 56.400 -0.024 0.000 0.811 501 E CB 0.040 29.726 29.700 -0.024 0.000 0.746 501 E HN 0.307 nan 8.360 nan 0.000 0.466 502 Q N 0.516 120.302 119.800 -0.024 0.000 2.096 502 Q HA -0.036 4.302 4.340 -0.003 0.000 0.197 502 Q C 1.909 177.894 176.000 -0.025 0.000 0.964 502 Q CA 1.399 57.188 55.803 -0.023 0.000 0.838 502 Q CB -0.002 28.721 28.738 -0.025 0.000 0.906 502 Q HN 0.250 nan 8.270 nan 0.000 0.444 503 M N -0.905 118.678 119.600 -0.028 0.000 2.159 503 M HA -0.068 4.410 4.480 -0.003 0.000 0.263 503 M C 1.977 178.263 176.300 -0.023 0.000 1.063 503 M CA 1.527 56.810 55.300 -0.029 0.000 1.110 503 M CB -0.517 32.065 32.600 -0.030 0.000 1.374 503 M HN 0.400 nan 8.290 nan 0.000 0.411 504 G N 0.648 109.437 108.800 -0.019 0.000 2.422 504 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.218 504 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.218 504 G C 1.622 176.509 174.900 -0.021 0.000 1.146 504 G CA 0.763 45.852 45.100 -0.019 0.000 0.769 504 G HN 0.407 nan 8.290 nan 0.000 0.547 505 K N 0.347 120.735 120.400 -0.019 0.000 2.057 505 K HA -0.034 4.285 4.320 -0.003 0.000 0.206 505 K C 2.436 179.025 176.600 -0.018 0.000 1.050 505 K CA 1.238 57.515 56.287 -0.017 0.000 0.935 505 K CB -0.144 32.347 32.500 -0.015 0.000 0.715 505 K HN 0.380 nan 8.250 nan 0.000 0.439 506 E N 1.018 121.206 120.200 -0.020 0.000 2.077 506 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 506 E C 2.122 178.706 176.600 -0.025 0.000 0.989 506 E CA 0.906 57.294 56.400 -0.020 0.000 0.800 506 E CB -0.093 29.595 29.700 -0.021 0.000 0.746 506 E HN 0.211 nan 8.360 nan 0.000 0.452 507 L N 0.602 121.805 121.223 -0.033 0.000 1.994 507 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 507 L C 2.616 179.455 176.870 -0.052 0.000 1.071 507 L CA 1.055 55.865 54.840 -0.050 0.000 0.745 507 L CB -0.479 41.549 42.059 -0.052 0.000 0.892 507 L HN 0.156 nan 8.230 nan 0.000 0.431 508 A N -0.417 122.381 122.820 -0.038 0.000 1.986 508 A HA -0.309 4.010 4.320 -0.003 0.000 0.220 508 A C 2.201 179.773 177.584 -0.019 0.000 1.171 508 A CA 2.241 54.261 52.037 -0.029 0.000 0.640 508 A CB -0.548 18.441 19.000 -0.019 0.000 0.811 508 A HN 0.562 nan 8.150 nan 0.000 0.451 509 E N -0.588 119.601 120.200 -0.018 0.000 2.016 509 E HA -0.209 4.140 4.350 -0.003 0.000 0.190 509 E C 2.203 178.796 176.600 -0.011 0.000 0.985 509 E CA 1.087 57.481 56.400 -0.009 0.000 0.802 509 E CB -0.233 29.463 29.700 -0.007 0.000 0.762 509 E HN 0.732 nan 8.360 nan 0.000 0.448 510 Q N 0.131 119.918 119.800 -0.022 0.000 2.096 510 Q HA -0.194 4.145 4.340 -0.003 0.000 0.204 510 Q C 2.325 178.293 176.000 -0.053 0.000 0.982 510 Q CA 1.332 57.118 55.803 -0.028 0.000 0.850 510 Q CB -0.161 28.553 28.738 -0.039 0.000 0.901 510 Q HN 0.270 nan 8.270 nan 0.000 0.422 511 L N 0.304 121.483 121.223 -0.072 0.000 2.131 511 L HA -0.069 4.269 4.340 -0.003 0.000 0.210 511 L C 2.010 178.895 176.870 0.026 0.000 1.092 511 L CA 1.957 56.757 54.840 -0.068 0.000 0.759 511 L CB -0.768 41.224 42.059 -0.112 0.000 0.903 511 L HN 0.195 nan 8.230 nan 0.000 0.435 512 G N -2.431 106.377 108.800 0.013 0.000 2.403 512 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.216 512 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.216 512 G C 1.425 176.335 174.900 0.016 0.000 1.154 512 G CA 0.952 46.069 45.100 0.027 0.000 0.784 512 G HN 0.398 nan 8.290 nan 0.000 0.538 513 T N 1.093 115.653 114.554 0.010 0.000 2.701 513 T HA -0.104 4.245 4.350 -0.003 0.000 0.263 513 T C 2.555 177.254 174.700 -0.001 0.000 1.040 513 T CA 1.282 63.389 62.100 0.011 0.000 1.147 513 T CB -0.368 68.512 68.868 0.020 0.000 0.865 513 T HN 0.030 nan 8.240 nan 0.000 0.426 514 V N 1.719 121.637 119.914 0.008 0.000 2.469 514 V HA -0.186 3.932 4.120 -0.003 0.000 0.251 514 V C 2.485 178.523 176.094 -0.094 0.000 1.064 514 V CA 1.861 64.167 62.300 0.009 0.000 1.066 514 V CB -0.654 31.194 31.823 0.042 0.000 0.667 514 V HN 0.572 nan 8.190 nan 0.000 0.461 515 E N -0.316 119.815 120.200 -0.115 0.000 2.047 515 E HA -0.236 4.113 4.350 -0.003 0.000 0.191 515 E C 2.311 178.584 176.600 -0.545 0.000 0.987 515 E CA 1.068 57.225 56.400 -0.406 0.000 0.799 515 E CB -0.044 29.543 29.700 -0.187 0.000 0.752 515 E HN 0.501 nan 8.360 nan 0.000 0.449 516 Q N 0.469 120.160 119.800 -0.180 0.000 2.124 516 Q HA -0.173 4.166 4.340 -0.003 0.000 0.202 516 Q C 2.202 178.171 176.000 -0.051 0.000 0.977 516 Q CA 1.233 57.025 55.803 -0.018 0.000 0.850 516 Q CB -0.429 28.341 28.738 0.053 0.000 0.901 516 Q HN 0.106 nan 8.270 nan 0.000 0.429 517 R N 1.082 121.535 120.500 -0.078 0.000 2.083 517 R HA -0.060 4.278 4.340 -0.003 0.000 0.237 517 R C 2.137 178.399 176.300 -0.063 0.000 1.137 517 R CA 1.294 57.371 56.100 -0.038 0.000 0.951 517 R CB -0.734 29.555 30.300 -0.018 0.000 0.851 517 R HN 0.290 nan 8.270 nan 0.000 0.434 518 I N -0.317 120.131 120.570 -0.202 0.000 2.226 518 I HA -0.299 3.870 4.170 -0.003 0.000 0.245 518 I C 1.611 177.689 176.117 -0.066 0.000 1.100 518 I CA 1.324 62.497 61.300 -0.211 0.000 1.374 518 I CB -0.380 37.343 38.000 -0.462 0.000 1.057 518 I HN 0.169 nan 8.210 nan 0.000 0.413 519 Y N 0.625 120.923 120.300 -0.003 0.000 2.352 519 Y HA -0.181 4.367 4.550 -0.003 0.000 0.292 519 Y C 2.531 178.464 175.900 0.054 0.000 1.136 519 Y CA 0.858 58.990 58.100 0.053 0.000 1.227 519 Y CB -0.755 37.704 38.460 -0.001 0.000 0.991 519 Y HN 0.270 nan 8.280 nan 0.000 0.545 520 E N 0.333 120.631 120.200 0.164 0.000 2.072 520 E HA -0.132 4.217 4.350 -0.003 0.000 0.190 520 E C 1.809 178.470 176.600 0.102 0.000 0.982 520 E CA 0.832 57.300 56.400 0.112 0.000 0.803 520 E CB -0.212 29.533 29.700 0.076 0.000 0.755 520 E HN 0.429 nan 8.360 nan 0.000 0.453 521 L N -0.001 121.284 121.223 0.103 0.000 2.395 521 L HA 0.035 4.373 4.340 -0.003 0.000 0.218 521 L C 2.250 179.179 176.870 0.098 0.000 1.130 521 L CA 0.631 55.556 54.840 0.141 0.000 0.826 521 L CB -0.029 42.136 42.059 0.178 0.000 0.941 521 L HN 0.175 nan 8.230 nan 0.000 0.451 522 A N -0.750 122.117 122.820 0.079 0.000 2.147 522 A HA 0.327 4.646 4.320 -0.003 0.000 0.211 522 A C 1.811 179.411 177.584 0.027 0.000 1.160 522 A CA 0.740 52.785 52.037 0.012 0.000 0.781 522 A CB -0.072 18.983 19.000 0.091 0.000 0.842 522 A HN 0.435 nan 8.150 nan 0.000 0.475 523 G N -0.953 107.893 108.800 0.077 0.000 2.159 523 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.256 523 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.256 523 G C 0.070 175.004 174.900 0.057 0.000 0.977 523 G CA 1.101 46.234 45.100 0.056 0.000 0.652 523 G HN 1.435 nan 8.290 nan 0.000 0.531 524 Q N -2.030 117.833 119.800 0.104 0.000 2.819 524 Q HA 0.686 5.024 4.340 -0.003 0.000 0.335 524 Q C -1.514 174.572 176.000 0.144 0.000 0.779 524 Q CA -1.040 54.811 55.803 0.080 0.000 0.848 524 Q CB 0.687 29.448 28.738 0.037 0.000 1.332 524 Q HN 0.239 nan 8.270 nan 0.000 0.505 525 E N 0.179 120.379 120.200 -0.000 0.000 2.238 525 E HA 0.680 5.028 4.350 -0.003 0.000 0.267 525 E C -1.408 175.248 176.600 0.094 0.000 0.887 525 E CA -0.629 55.594 56.400 -0.295 0.000 0.769 525 E CB 1.842 31.119 29.700 -0.705 0.000 1.187 525 E HN 0.443 nan 8.360 nan 0.000 0.416 526 F N -0.560 119.349 119.950 -0.069 0.000 2.779 526 F HA 0.390 4.915 4.527 -0.003 0.000 0.316 526 F C -1.068 174.804 175.800 0.120 0.000 1.164 526 F CA -1.402 56.615 58.000 0.028 0.000 0.924 526 F CB 0.726 39.749 39.000 0.038 0.000 1.348 526 F HN 0.155 nan 8.300 nan 0.000 0.467 527 N N 2.017 120.755 118.700 0.063 0.000 2.448 527 N HA 0.238 4.976 4.740 -0.003 0.000 0.250 527 N C 0.890 176.349 175.510 -0.085 0.000 1.136 527 N CA -0.005 53.027 53.050 -0.031 0.000 0.953 527 N CB 0.336 38.860 38.487 0.062 0.000 1.251 527 N HN 0.786 nan 8.380 nan 0.000 0.502 528 I N 1.833 122.167 120.570 -0.393 0.000 2.423 528 I HA -0.252 3.916 4.170 -0.003 0.000 0.254 528 I C 1.446 177.578 176.117 0.026 0.000 1.151 528 I CA 0.704 61.810 61.300 -0.323 0.000 1.421 528 I CB -0.118 37.460 38.000 -0.704 0.000 1.079 528 I HN 0.427 nan 8.210 nan 0.000 0.431 529 N N 0.332 119.080 118.700 0.080 0.000 2.467 529 N HA -0.040 4.698 4.740 -0.003 0.000 0.184 529 N C 0.821 176.395 175.510 0.106 0.000 1.106 529 N CA 0.346 53.470 53.050 0.123 0.000 0.892 529 N CB 0.182 38.737 38.487 0.113 0.000 0.969 529 N HN 0.133 nan 8.380 nan 0.000 0.454 530 S N 2.728 118.497 115.700 0.116 0.000 2.409 530 S HA 0.206 4.674 4.470 -0.003 0.000 0.308 530 S C -1.347 173.343 174.600 0.151 0.000 1.080 530 S CA -1.646 56.629 58.200 0.125 0.000 1.081 530 S CB 1.004 64.284 63.200 0.134 0.000 1.009 530 S HN 0.055 nan 8.310 nan 0.000 0.502 531 P HA -0.141 nan 4.420 nan 0.000 0.221 531 P C 1.039 178.442 177.300 0.171 0.000 1.145 531 P CA 0.854 64.044 63.100 0.150 0.000 0.795 531 P CB 0.251 32.027 31.700 0.128 0.000 0.775 532 K N 0.361 120.850 120.400 0.148 0.000 2.044 532 K HA -0.100 4.219 4.320 -0.003 0.000 0.204 532 K C 2.384 179.077 176.600 0.155 0.000 1.049 532 K CA 1.046 57.422 56.287 0.148 0.000 0.945 532 K CB -0.182 32.382 32.500 0.106 0.000 0.724 532 K HN 0.024 nan 8.250 nan 0.000 0.440 533 Q N 0.425 120.317 119.800 0.152 0.000 2.119 533 Q HA -0.144 4.194 4.340 -0.003 0.000 0.201 533 Q C 2.130 178.184 176.000 0.089 0.000 0.972 533 Q CA 1.040 56.931 55.803 0.147 0.000 0.847 533 Q CB -0.056 28.831 28.738 0.248 0.000 0.903 533 Q HN 0.225 nan 8.270 nan 0.000 0.433 534 L N 0.508 121.838 121.223 0.178 0.000 2.017 534 L HA -0.062 4.277 4.340 -0.003 0.000 0.208 534 L C 2.156 178.979 176.870 -0.079 0.000 1.073 534 L CA 2.261 57.164 54.840 0.105 0.000 0.745 534 L CB -1.063 41.110 42.059 0.189 0.000 0.894 534 L HN 0.185 nan 8.230 nan 0.000 0.432 535 G N -1.247 107.601 108.800 0.080 0.000 2.450 535 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.220 535 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.220 535 G C 1.541 176.395 174.900 -0.077 0.000 1.130 535 G CA 1.116 46.306 45.100 0.150 0.000 0.760 535 G HN 0.353 nan 8.290 nan 0.000 0.557 536 V N 1.199 121.110 119.914 -0.004 0.000 2.323 536 V HA -0.093 4.025 4.120 -0.003 0.000 0.244 536 V C 2.773 178.727 176.094 -0.233 0.000 1.041 536 V CA 1.021 63.292 62.300 -0.050 0.000 1.025 536 V CB -0.246 31.572 31.823 -0.008 0.000 0.656 536 V HN 0.259 nan 8.190 nan 0.000 0.451 537 I N -0.272 120.074 120.570 -0.374 0.000 2.179 537 I HA -0.215 3.954 4.170 -0.003 0.000 0.242 537 I C 2.343 178.168 176.117 -0.486 0.000 1.088 537 I CA 1.833 62.829 61.300 -0.506 0.000 1.357 537 I CB -1.044 36.415 38.000 -0.902 0.000 1.051 537 I HN 0.262 nan 8.210 nan 0.000 0.409 538 L N -0.491 120.370 121.223 -0.603 0.000 1.988 538 L HA -0.189 4.149 4.340 -0.003 0.000 0.207 538 L C 2.410 178.798 176.870 -0.803 0.000 1.071 538 L CA 1.529 55.886 54.840 -0.805 0.000 0.744 538 L CB -0.739 40.599 42.059 -1.202 0.000 0.893 538 L HN 0.089 nan 8.230 nan 0.000 0.433 539 F N -0.703 118.997 119.950 -0.417 0.000 2.789 539 F HA 0.044 4.570 4.527 -0.003 0.000 0.300 539 F C 2.176 177.786 175.800 -0.317 0.000 1.132 539 F CA 0.300 58.023 58.000 -0.461 0.000 1.404 539 F CB -0.254 38.208 39.000 -0.896 0.000 1.114 539 F HN 0.090 nan 8.300 nan 0.000 0.584 540 E N 0.006 120.113 120.200 -0.154 0.000 2.290 540 E HA -0.005 4.343 4.350 -0.003 0.000 0.195 540 E C 1.894 178.439 176.600 -0.092 0.000 0.938 540 E CA 0.001 56.358 56.400 -0.071 0.000 1.018 540 E CB 0.060 29.744 29.700 -0.027 0.000 1.042 540 E HN 0.123 nan 8.360 nan 0.000 0.483 541 K N 1.098 121.413 120.400 -0.141 0.000 2.057 541 K HA -0.030 4.288 4.320 -0.003 0.000 0.206 541 K C 1.778 178.304 176.600 -0.123 0.000 1.050 541 K CA 0.961 57.170 56.287 -0.130 0.000 0.935 541 K CB 0.136 32.534 32.500 -0.169 0.000 0.715 541 K HN 0.050 nan 8.250 nan 0.000 0.439 542 L N 0.650 121.767 121.223 -0.177 0.000 2.607 542 L HA 0.088 4.427 4.340 -0.003 0.000 0.228 542 L C 0.142 176.958 176.870 -0.091 0.000 1.123 542 L CA -0.076 54.678 54.840 -0.144 0.000 0.890 542 L CB 0.301 42.197 42.059 -0.271 0.000 1.103 542 L HN 0.246 nan 8.230 nan 0.000 0.468 543 Q N 0.030 119.774 119.800 -0.093 0.000 2.468 543 Q HA -0.204 4.134 4.340 -0.003 0.000 0.256 543 Q C 0.089 176.058 176.000 -0.052 0.000 0.984 543 Q CA 0.881 56.655 55.803 -0.049 0.000 1.110 543 Q CB -2.130 26.596 28.738 -0.021 0.000 1.527 543 Q HN 0.490 nan 8.270 nan 0.000 0.535 544 L N 2.066 123.231 121.223 -0.095 0.000 2.483 544 L HA 0.123 4.462 4.340 -0.003 0.000 0.275 544 L C -1.181 175.705 176.870 0.026 0.000 1.220 544 L CA -1.145 53.636 54.840 -0.098 0.000 0.833 544 L CB -0.274 41.670 42.059 -0.191 0.000 1.102 544 L HN -0.076 nan 8.230 nan 0.000 0.490 545 P HA 0.050 nan 4.420 nan 0.000 0.271 545 P C -0.793 176.509 177.300 0.003 0.000 1.218 545 P CA -0.249 62.790 63.100 -0.101 0.000 0.780 545 P CB 1.075 32.605 31.700 -0.285 0.000 0.901 546 V N 4.818 124.669 119.914 -0.105 0.000 2.334 546 V HA 0.103 4.221 4.120 -0.003 0.000 0.267 546 V C 1.542 177.553 176.094 -0.138 0.000 1.040 546 V CA 0.017 62.155 62.300 -0.271 0.000 0.866 546 V CB 0.359 32.015 31.823 -0.277 0.000 1.019 546 V HN 0.476 nan 8.190 nan 0.000 0.468 547 L N 3.146 124.311 121.223 -0.096 0.000 2.463 547 L HA 0.366 4.704 4.340 -0.003 0.000 0.219 547 L C 0.904 177.756 176.870 -0.030 0.000 1.088 547 L CA 0.518 55.339 54.840 -0.031 0.000 0.849 547 L CB 0.169 42.240 42.059 0.019 0.000 1.012 547 L HN 0.482 nan 8.230 nan 0.000 0.468 548 K N 0.408 120.773 120.400 -0.058 0.000 2.525 548 K HA 0.411 4.730 4.320 -0.003 0.000 0.254 548 K C -1.317 175.248 176.600 -0.059 0.000 0.934 548 K CA -0.681 55.587 56.287 -0.032 0.000 0.802 548 K CB 2.350 34.854 32.500 0.007 0.000 1.295 548 K HN -0.348 nan 8.250 nan 0.000 0.433 549 K N 1.341 121.717 120.400 -0.041 0.000 2.207 549 K HA 0.386 4.705 4.320 -0.003 0.000 0.255 549 K C -0.084 176.502 176.600 -0.024 0.000 0.941 549 K CA -0.405 55.851 56.287 -0.053 0.000 0.825 549 K CB 1.608 34.067 32.500 -0.070 0.000 1.119 549 K HN 0.751 nan 8.250 nan 0.000 0.430 550 T N -0.650 113.890 114.554 -0.023 0.000 3.717 550 T HA 0.217 4.566 4.350 -0.003 0.000 0.326 550 T C 0.921 175.610 174.700 -0.018 0.000 1.248 550 T CA -0.126 61.972 62.100 -0.003 0.000 0.896 550 T CB 0.054 68.932 68.868 0.016 0.000 2.155 550 T HN 0.403 nan 8.240 nan 0.000 0.537 551 K N -0.449 119.943 120.400 -0.012 0.000 2.370 551 K HA 0.125 4.443 4.320 -0.003 0.000 0.194 551 K C 1.775 178.357 176.600 -0.029 0.000 1.070 551 K CA 0.777 57.055 56.287 -0.016 0.000 0.998 551 K CB 0.173 32.672 32.500 -0.000 0.000 0.911 551 K HN 0.649 nan 8.250 nan 0.000 0.533 552 T N -0.819 113.716 114.554 -0.031 0.000 3.040 552 T HA 0.363 4.711 4.350 -0.003 0.000 0.266 552 T C 0.296 174.945 174.700 -0.084 0.000 1.005 552 T CA 0.520 62.595 62.100 -0.042 0.000 0.906 552 T CB 0.375 69.235 68.868 -0.014 0.000 1.082 552 T HN 0.389 nan 8.240 nan 0.000 0.531 553 G N 0.009 108.740 108.800 -0.116 0.000 2.498 553 G HA2 0.361 4.319 3.960 -0.003 0.000 0.181 553 G HA3 0.361 4.319 3.960 -0.003 0.000 0.181 553 G C -1.812 172.946 174.900 -0.237 0.000 1.169 553 G CA -0.803 44.146 45.100 -0.250 0.000 0.992 553 G HN 0.227 nan 8.290 nan 0.000 0.490 554 Y N 0.531 120.821 120.300 -0.017 0.000 2.301 554 Y HA 0.623 5.171 4.550 -0.003 0.000 0.328 554 Y C 1.037 176.940 175.900 0.005 0.000 1.242 554 Y CA -0.027 58.013 58.100 -0.100 0.000 1.323 554 Y CB 1.628 39.998 38.460 -0.151 0.000 1.266 554 Y HN 0.347 nan 8.280 nan 0.000 0.527 555 S N 0.770 116.548 115.700 0.130 0.000 2.430 555 S HA 0.203 4.672 4.470 -0.003 0.000 0.289 555 S C 0.412 175.149 174.600 0.228 0.000 1.143 555 S CA -0.525 57.757 58.200 0.137 0.000 1.067 555 S CB -0.133 63.108 63.200 0.069 0.000 0.964 555 S HN 0.803 nan 8.310 nan 0.000 0.485 556 T N 1.221 115.912 114.554 0.227 0.000 3.248 556 T HA 0.283 4.632 4.350 -0.003 0.000 0.271 556 T C 0.451 175.240 174.700 0.147 0.000 1.005 556 T CA -0.469 61.766 62.100 0.225 0.000 0.902 556 T CB -0.578 68.413 68.868 0.205 0.000 1.102 556 T HN 0.566 nan 8.240 nan 0.000 0.548 557 S N 0.539 116.313 115.700 0.123 0.000 2.579 557 S HA 0.565 5.034 4.470 -0.003 0.000 0.275 557 S C 1.865 176.516 174.600 0.084 0.000 1.345 557 S CA -0.323 57.931 58.200 0.089 0.000 1.031 557 S CB 0.992 64.233 63.200 0.068 0.000 0.892 557 S HN 0.511 nan 8.310 nan 0.000 0.529 558 A N 2.017 124.879 122.820 0.069 0.000 1.948 558 A HA -0.224 4.095 4.320 -0.003 0.000 0.220 558 A C 1.734 179.352 177.584 0.057 0.000 1.177 558 A CA 2.111 54.186 52.037 0.063 0.000 0.636 558 A CB -1.460 17.570 19.000 0.051 0.000 0.815 558 A HN 1.038 nan 8.150 nan 0.000 0.449 559 D N -0.720 119.709 120.400 0.048 0.000 2.178 559 D HA -0.089 4.549 4.640 -0.003 0.000 0.201 559 D C 1.441 177.775 176.300 0.056 0.000 0.980 559 D CA 1.289 55.313 54.000 0.040 0.000 0.842 559 D CB -0.438 40.376 40.800 0.023 0.000 0.948 559 D HN 0.228 nan 8.370 nan 0.000 0.472 560 V N 0.454 120.413 119.914 0.074 0.000 2.346 560 V HA -0.100 4.018 4.120 -0.003 0.000 0.244 560 V C 2.540 178.705 176.094 0.118 0.000 1.037 560 V CA 0.958 63.318 62.300 0.099 0.000 1.029 560 V CB -0.514 31.383 31.823 0.124 0.000 0.663 560 V HN 0.269 nan 8.190 nan 0.000 0.454 561 L N -0.171 121.120 121.223 0.113 0.000 2.127 561 L HA -0.214 4.124 4.340 -0.003 0.000 0.211 561 L C 2.524 179.450 176.870 0.093 0.000 1.089 561 L CA 1.612 56.513 54.840 0.102 0.000 0.757 561 L CB -0.678 41.431 42.059 0.085 0.000 0.899 561 L HN 0.428 nan 8.230 nan 0.000 0.434 562 E N 0.343 120.591 120.200 0.079 0.000 2.118 562 E HA -0.229 4.119 4.350 -0.003 0.000 0.195 562 E C 2.071 178.718 176.600 0.079 0.000 0.992 562 E CA 1.173 57.612 56.400 0.065 0.000 0.804 562 E CB 0.043 29.772 29.700 0.049 0.000 0.741 562 E HN 0.486 nan 8.360 nan 0.000 0.458 563 K N 0.158 120.617 120.400 0.099 0.000 2.296 563 K HA 0.015 4.334 4.320 -0.003 0.000 0.200 563 K C 1.953 178.677 176.600 0.208 0.000 1.048 563 K CA 0.501 56.864 56.287 0.127 0.000 0.966 563 K CB 0.193 32.764 32.500 0.119 0.000 0.754 563 K HN 0.133 nan 8.250 nan 0.000 0.466 564 L N 0.347 121.693 121.223 0.205 0.000 2.341 564 L HA 0.057 4.395 4.340 -0.003 0.000 0.214 564 L C 2.491 179.523 176.870 0.270 0.000 1.115 564 L CA 0.226 55.239 54.840 0.289 0.000 0.820 564 L CB -0.557 41.604 42.059 0.170 0.000 0.944 564 L HN 0.104 nan 8.230 nan 0.000 0.452 565 A N 1.517 124.429 122.820 0.152 0.000 1.929 565 A HA -0.214 4.105 4.320 -0.003 0.000 0.221 565 A C 0.037 177.664 177.584 0.071 0.000 1.211 565 A CA 2.218 54.315 52.037 0.100 0.000 0.657 565 A CB -1.946 17.089 19.000 0.059 0.000 0.827 565 A HN 0.285 nan 8.150 nan 0.000 0.462 566 P HA -0.157 nan 4.420 nan 0.000 0.217 566 P C 0.840 178.031 177.300 -0.181 0.000 1.148 566 P CA 1.285 64.304 63.100 -0.135 0.000 0.828 566 P CB -0.182 31.363 31.700 -0.258 0.000 0.783 567 Y N -3.037 117.285 120.300 0.036 0.000 2.220 567 Y HA -0.032 4.516 4.550 -0.003 0.000 0.291 567 Y C 1.691 177.628 175.900 0.062 0.000 1.129 567 Y CA 1.117 59.243 58.100 0.045 0.000 1.161 567 Y CB -0.177 38.320 38.460 0.060 0.000 0.997 567 Y HN 0.038 nan 8.280 nan 0.000 0.522 568 H N -0.635 118.512 119.070 0.128 0.000 2.930 568 H HA 0.149 4.704 4.556 -0.003 0.000 0.371 568 H C 0.157 175.502 175.328 0.028 0.000 1.169 568 H CA -0.581 55.501 56.048 0.056 0.000 1.157 568 H CB 1.927 31.708 29.762 0.033 0.000 1.789 568 H HN 0.181 nan 8.280 nan 0.000 0.547 569 E N 3.500 123.764 120.200 0.108 0.000 2.338 569 E HA -0.085 4.263 4.350 -0.003 0.000 0.197 569 E C 1.637 178.368 176.600 0.217 0.000 1.007 569 E CA 0.420 56.895 56.400 0.125 0.000 0.849 569 E CB 0.287 29.997 29.700 0.017 0.000 0.774 569 E HN 0.616 nan 8.360 nan 0.000 0.506 570 I N -0.018 120.790 120.570 0.397 0.000 2.546 570 I HA -0.211 3.957 4.170 -0.003 0.000 0.255 570 I C 1.799 177.951 176.117 0.059 0.000 1.163 570 I CA 0.456 61.830 61.300 0.123 0.000 1.457 570 I CB 0.212 38.153 38.000 -0.097 0.000 1.092 570 I HN 0.009 nan 8.210 nan 0.000 0.434 571 V N 2.171 122.130 119.914 0.075 0.000 2.343 571 V HA -0.292 3.827 4.120 -0.003 0.000 0.247 571 V C 2.429 178.563 176.094 0.068 0.000 1.051 571 V CA 2.331 64.663 62.300 0.054 0.000 1.036 571 V CB -1.081 30.785 31.823 0.072 0.000 0.654 571 V HN 0.614 nan 8.190 nan 0.000 0.451 572 E N 0.475 120.717 120.200 0.071 0.000 2.072 572 E HA -0.234 4.115 4.350 -0.003 0.000 0.191 572 E C 1.863 178.521 176.600 0.095 0.000 0.985 572 E CA 1.556 57.995 56.400 0.065 0.000 0.801 572 E CB -0.521 29.202 29.700 0.039 0.000 0.750 572 E HN 0.605 nan 8.360 nan 0.000 0.452 573 N N 0.958 119.713 118.700 0.092 0.000 2.244 573 N HA -0.076 4.662 4.740 -0.003 0.000 0.183 573 N C 2.031 177.612 175.510 0.119 0.000 1.016 573 N CA 1.152 54.269 53.050 0.111 0.000 0.866 573 N CB -0.058 38.463 38.487 0.056 0.000 0.980 573 N HN 0.314 nan 8.380 nan 0.000 0.430 574 I N 1.028 121.648 120.570 0.083 0.000 2.353 574 I HA -0.193 3.976 4.170 -0.003 0.000 0.248 574 I C 2.163 178.373 176.117 0.156 0.000 1.119 574 I CA 0.667 62.023 61.300 0.093 0.000 1.417 574 I CB -0.138 37.896 38.000 0.056 0.000 1.078 574 I HN 0.032 nan 8.210 nan 0.000 0.421 575 L N -0.178 121.124 121.223 0.132 0.000 2.017 575 L HA -0.270 4.068 4.340 -0.003 0.000 0.208 575 L C 2.725 179.696 176.870 0.168 0.000 1.073 575 L CA 1.622 56.538 54.840 0.128 0.000 0.745 575 L CB -0.902 41.216 42.059 0.098 0.000 0.894 575 L HN 0.347 nan 8.230 nan 0.000 0.432 576 H N -1.260 117.847 119.070 0.061 0.000 2.352 576 H HA -0.279 4.276 4.556 -0.003 0.000 0.299 576 H C 2.314 177.671 175.328 0.049 0.000 1.097 576 H CA 1.905 57.979 56.048 0.043 0.000 1.311 576 H CB 0.089 29.875 29.762 0.040 0.000 1.377 576 H HN 0.308 nan 8.280 nan 0.000 0.504 577 Y N 1.512 121.790 120.300 -0.036 0.000 2.224 577 Y HA -0.188 4.360 4.550 -0.003 0.000 0.289 577 Y C 2.521 178.375 175.900 -0.077 0.000 1.146 577 Y CA 1.271 59.296 58.100 -0.125 0.000 1.182 577 Y CB -0.111 38.280 38.460 -0.114 0.000 0.983 577 Y HN 0.054 nan 8.280 nan 0.000 0.524 578 R N 0.372 120.899 120.500 0.044 0.000 2.096 578 R HA -0.193 4.146 4.340 -0.003 0.000 0.235 578 R C 2.254 178.518 176.300 -0.061 0.000 1.127 578 R CA 1.628 57.727 56.100 -0.002 0.000 0.968 578 R CB -0.660 29.687 30.300 0.079 0.000 0.861 578 R HN 0.575 nan 8.270 nan 0.000 0.440 579 Q N 0.758 120.540 119.800 -0.030 0.000 1.941 579 Q HA -0.100 4.238 4.340 -0.003 0.000 0.201 579 Q C 2.275 178.224 176.000 -0.084 0.000 0.982 579 Q CA 1.237 57.032 55.803 -0.015 0.000 0.839 579 Q CB -0.117 28.661 28.738 0.067 0.000 0.904 579 Q HN 0.241 nan 8.270 nan 0.000 0.427 580 L N 0.253 121.371 121.223 -0.176 0.000 2.043 580 L HA -0.194 4.145 4.340 -0.003 0.000 0.212 580 L C 2.522 179.259 176.870 -0.221 0.000 1.075 580 L CA 1.321 56.034 54.840 -0.213 0.000 0.752 580 L CB -1.023 40.840 42.059 -0.326 0.000 0.891 580 L HN 0.500 nan 8.230 nan 0.000 0.432 581 G N 0.070 108.658 108.800 -0.354 0.000 2.432 581 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.219 581 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.219 581 G C 1.664 176.472 174.900 -0.153 0.000 1.135 581 G CA 1.019 45.917 45.100 -0.337 0.000 0.767 581 G HN 0.241 nan 8.290 nan 0.000 0.550 582 K N 0.487 120.834 120.400 -0.087 0.000 2.057 582 K HA 0.119 4.438 4.320 -0.003 0.000 0.206 582 K C 2.405 179.062 176.600 0.096 0.000 1.050 582 K CA 0.846 57.139 56.287 0.009 0.000 0.935 582 K CB -0.535 32.000 32.500 0.059 0.000 0.715 582 K HN 0.340 nan 8.250 nan 0.000 0.439 583 L N 0.294 121.580 121.223 0.105 0.000 2.056 583 L HA -0.158 4.181 4.340 -0.003 0.000 0.207 583 L C 2.694 179.634 176.870 0.116 0.000 1.078 583 L CA 1.470 56.425 54.840 0.192 0.000 0.749 583 L CB -0.530 41.569 42.059 0.068 0.000 0.901 583 L HN 0.315 nan 8.230 nan 0.000 0.433 584 Q N 0.059 119.864 119.800 0.008 0.000 2.016 584 Q HA -0.148 4.190 4.340 -0.003 0.000 0.200 584 Q C 2.310 178.294 176.000 -0.027 0.000 0.978 584 Q CA 2.276 58.067 55.803 -0.020 0.000 0.833 584 Q CB -0.092 28.607 28.738 -0.066 0.000 0.895 584 Q HN 0.320 nan 8.270 nan 0.000 0.427 585 S N -0.566 115.103 115.700 -0.052 0.000 2.343 585 S HA -0.129 4.339 4.470 -0.003 0.000 0.219 585 S C 1.975 176.511 174.600 -0.106 0.000 1.033 585 S CA 1.722 59.881 58.200 -0.069 0.000 1.014 585 S CB -0.691 62.465 63.200 -0.072 0.000 0.915 585 S HN 0.547 nan 8.310 nan 0.000 0.435 586 T N 0.584 115.029 114.554 -0.183 0.000 2.809 586 T HA 0.039 4.387 4.350 -0.003 0.000 0.260 586 T C 1.402 175.826 174.700 -0.459 0.000 1.039 586 T CA 1.067 62.931 62.100 -0.394 0.000 1.141 586 T CB -0.380 68.078 68.868 -0.684 0.000 0.869 586 T HN 0.458 nan 8.240 nan 0.000 0.437 587 Y N 0.072 120.383 120.300 0.019 0.000 2.500 587 Y HA 0.281 4.829 4.550 -0.003 0.000 0.270 587 Y C 1.883 177.802 175.900 0.032 0.000 1.134 587 Y CA -0.244 57.882 58.100 0.045 0.000 1.293 587 Y CB 0.082 38.571 38.460 0.049 0.000 1.063 587 Y HN 0.141 nan 8.280 nan 0.000 0.534 588 I N -0.362 120.268 120.570 0.099 0.000 3.578 588 I HA -0.023 4.145 4.170 -0.003 0.000 0.238 588 I C 1.894 178.018 176.117 0.011 0.000 1.080 588 I CA 0.743 62.074 61.300 0.051 0.000 1.538 588 I CB -1.035 36.982 38.000 0.028 0.000 1.477 588 I HN 0.135 nan 8.210 nan 0.000 0.464 589 E N 1.408 121.603 120.200 -0.010 0.000 2.047 589 E HA -0.117 4.231 4.350 -0.003 0.000 0.191 589 E C 2.164 178.746 176.600 -0.029 0.000 0.987 589 E CA 1.315 57.702 56.400 -0.022 0.000 0.799 589 E CB -0.372 29.311 29.700 -0.028 0.000 0.752 589 E HN 0.545 nan 8.360 nan 0.000 0.449 590 G N 1.529 110.300 108.800 -0.048 0.000 2.422 590 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.218 590 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.218 590 G C 1.563 176.442 174.900 -0.034 0.000 1.146 590 G CA 0.507 45.571 45.100 -0.061 0.000 0.769 590 G HN 0.094 nan 8.290 nan 0.000 0.547 591 L N 0.242 121.460 121.223 -0.008 0.000 2.068 591 L HA 0.265 4.604 4.340 -0.003 0.000 0.204 591 L C 2.677 179.547 176.870 -0.000 0.000 1.076 591 L CA 1.113 55.970 54.840 0.029 0.000 0.753 591 L CB -0.511 41.603 42.059 0.091 0.000 0.910 591 L HN 0.175 nan 8.230 nan 0.000 0.439 592 L N -0.537 120.679 121.223 -0.012 0.000 2.127 592 L HA -0.256 4.083 4.340 -0.003 0.000 0.211 592 L C 2.440 179.298 176.870 -0.021 0.000 1.089 592 L CA 1.308 56.134 54.840 -0.023 0.000 0.757 592 L CB -0.532 41.513 42.059 -0.023 0.000 0.899 592 L HN 0.260 nan 8.230 nan 0.000 0.434 593 K N -0.427 119.962 120.400 -0.019 0.000 2.211 593 K HA -0.101 4.217 4.320 -0.003 0.000 0.203 593 K C 1.620 178.210 176.600 -0.018 0.000 1.050 593 K CA 1.461 57.736 56.287 -0.020 0.000 0.945 593 K CB 0.020 32.506 32.500 -0.023 0.000 0.732 593 K HN 0.374 nan 8.250 nan 0.000 0.451 594 V N -2.416 117.490 119.914 -0.013 0.000 3.578 594 V HA 0.163 4.281 4.120 -0.003 0.000 0.290 594 V C 0.521 176.615 176.094 0.001 0.000 1.376 594 V CA -0.536 61.759 62.300 -0.008 0.000 1.083 594 V CB 0.141 31.962 31.823 -0.003 0.000 0.911 594 V HN -0.210 nan 8.190 nan 0.000 0.433 595 V N 2.927 122.836 119.914 -0.008 0.000 2.614 595 V HA 0.314 4.432 4.120 -0.003 0.000 0.291 595 V C 0.772 176.871 176.094 0.009 0.000 1.049 595 V CA -0.386 61.908 62.300 -0.009 0.000 1.038 595 V CB 0.785 32.585 31.823 -0.038 0.000 0.980 595 V HN 0.487 nan 8.190 nan 0.000 0.481 596 R N 7.008 127.535 120.500 0.045 0.000 2.288 596 R HA 0.163 4.501 4.340 -0.003 0.000 0.330 596 R C -1.450 174.866 176.300 0.027 0.000 1.069 596 R CA -1.625 54.505 56.100 0.051 0.000 0.941 596 R CB 0.623 31.000 30.300 0.128 0.000 0.998 596 R HN 0.535 nan 8.270 nan 0.000 0.452 597 P HA -0.212 nan 4.420 nan 0.000 0.217 597 P C 0.469 177.772 177.300 0.006 0.000 1.148 597 P CA 1.405 64.505 63.100 0.000 0.000 0.828 597 P CB 0.282 31.978 31.700 -0.006 0.000 0.783 598 D N -0.383 120.028 120.400 0.019 0.000 2.213 598 D HA -0.079 4.560 4.640 -0.003 0.000 0.205 598 D C 1.507 177.822 176.300 0.024 0.000 0.961 598 D CA 1.773 55.786 54.000 0.023 0.000 0.853 598 D CB -1.124 39.697 40.800 0.035 0.000 0.967 598 D HN 0.276 nan 8.370 nan 0.000 0.496 599 T N -3.572 111.006 114.554 0.041 0.000 2.985 599 T HA 0.157 4.505 4.350 -0.003 0.000 0.254 599 T C 0.674 175.375 174.700 0.002 0.000 1.021 599 T CA -0.374 61.743 62.100 0.029 0.000 0.957 599 T CB 0.370 69.281 68.868 0.072 0.000 1.047 599 T HN -0.159 nan 8.240 nan 0.000 0.511 600 K N 0.727 121.128 120.400 0.002 0.000 3.160 600 K HA -0.123 4.196 4.320 -0.003 0.000 0.280 600 K C -0.441 176.127 176.600 -0.053 0.000 1.154 600 K CA 0.780 57.049 56.287 -0.030 0.000 0.822 600 K CB -1.977 30.497 32.500 -0.044 0.000 1.239 600 K HN 0.584 nan 8.250 nan 0.000 0.489 601 K N 0.240 120.622 120.400 -0.029 0.000 2.208 601 K HA 0.553 4.871 4.320 -0.003 0.000 0.247 601 K C 0.194 176.728 176.600 -0.111 0.000 0.953 601 K CA -0.838 55.379 56.287 -0.117 0.000 0.837 601 K CB 2.162 34.544 32.500 -0.197 0.000 1.131 601 K HN 0.024 nan 8.250 nan 0.000 0.431 602 V N -0.775 119.023 119.914 -0.193 0.000 2.483 602 V HA 0.417 4.535 4.120 -0.003 0.000 0.295 602 V C -0.571 175.341 176.094 -0.304 0.000 1.035 602 V CA -0.617 61.618 62.300 -0.108 0.000 0.896 602 V CB 1.376 33.202 31.823 0.004 0.000 0.986 602 V HN 0.721 nan 8.190 nan 0.000 0.447 603 H N 2.588 121.577 119.070 -0.136 0.000 2.697 603 H HA 0.363 4.917 4.556 -0.003 0.000 0.270 603 H C 0.276 175.463 175.328 -0.236 0.000 1.188 603 H CA -0.210 55.667 56.048 -0.286 0.000 1.322 603 H CB 1.625 30.994 29.762 -0.654 0.000 1.405 603 H HN 0.877 nan 8.280 nan 0.000 0.502 604 T N 2.602 117.110 114.554 -0.077 0.000 2.766 604 T HA 0.331 4.680 4.350 -0.003 0.000 0.295 604 T C 0.537 175.204 174.700 -0.055 0.000 1.024 604 T CA -0.246 61.769 62.100 -0.143 0.000 1.018 604 T CB 0.324 68.965 68.868 -0.378 0.000 1.002 604 T HN 0.422 nan 8.240 nan 0.000 0.532 605 I N 2.709 123.176 120.570 -0.172 0.000 2.439 605 I HA 0.315 4.483 4.170 -0.003 0.000 0.285 605 I C -0.950 175.066 176.117 -0.169 0.000 1.021 605 I CA -0.691 60.559 61.300 -0.083 0.000 1.091 605 I CB 1.405 39.309 38.000 -0.161 0.000 1.242 605 I HN 0.558 nan 8.210 nan 0.000 0.439 606 F N 4.869 124.894 119.950 0.125 0.000 2.424 606 F HA 0.222 4.747 4.527 -0.003 0.000 0.356 606 F C 0.954 176.789 175.800 0.058 0.000 1.110 606 F CA -0.311 57.737 58.000 0.081 0.000 1.161 606 F CB 0.461 39.503 39.000 0.070 0.000 1.115 606 F HN 0.435 nan 8.300 nan 0.000 0.507 607 N N 3.898 122.709 118.700 0.185 0.000 2.402 607 N HA -0.007 4.731 4.740 -0.003 0.000 0.252 607 N C 0.567 176.098 175.510 0.035 0.000 1.118 607 N CA 0.206 53.307 53.050 0.086 0.000 0.945 607 N CB 0.891 39.410 38.487 0.054 0.000 1.147 607 N HN 0.761 nan 8.380 nan 0.000 0.495 608 Q N 2.757 122.532 119.800 -0.042 0.000 2.425 608 Q HA 0.167 4.506 4.340 -0.003 0.000 0.204 608 Q C -0.267 175.432 176.000 -0.502 0.000 0.933 608 Q CA 0.244 55.959 55.803 -0.148 0.000 0.939 608 Q CB 0.340 29.015 28.738 -0.104 0.000 1.044 608 Q HN 0.606 nan 8.270 nan 0.000 0.513 609 A N 0.619 123.083 122.820 -0.593 0.000 3.129 609 A HA 0.329 4.647 4.320 -0.003 0.000 0.282 609 A C 0.014 177.251 177.584 -0.578 0.000 0.948 609 A CA -0.405 50.895 52.037 -1.228 0.000 1.027 609 A CB 0.140 18.723 19.000 -0.695 0.000 1.123 609 A HN 0.458 nan 8.150 nan 0.000 0.485 610 L N -0.407 120.657 121.223 -0.265 0.000 2.664 610 L HA 0.260 4.598 4.340 -0.003 0.000 0.198 610 L C 1.259 178.264 176.870 0.226 0.000 1.057 610 L CA 1.018 55.897 54.840 0.066 0.000 0.871 610 L CB 0.332 42.420 42.059 0.049 0.000 1.364 610 L HN 0.415 nan 8.230 nan 0.000 0.483 611 T N -1.353 113.333 114.554 0.220 0.000 2.932 611 T HA 0.006 4.354 4.350 -0.003 0.000 0.312 611 T C 0.763 175.616 174.700 0.255 0.000 1.071 611 T CA -0.326 61.903 62.100 0.215 0.000 1.128 611 T CB 0.860 69.835 68.868 0.177 0.000 0.984 611 T HN 0.291 nan 8.240 nan 0.000 0.549 612 Q N 1.630 121.515 119.800 0.143 0.000 2.472 612 Q HA 0.025 4.364 4.340 -0.003 0.000 0.208 612 Q C 2.158 178.181 176.000 0.038 0.000 0.958 612 Q CA 1.335 57.183 55.803 0.075 0.000 0.932 612 Q CB -0.260 28.503 28.738 0.041 0.000 1.007 612 Q HN 1.037 nan 8.270 nan 0.000 0.508 613 T N -4.905 109.692 114.554 0.072 0.000 3.040 613 T HA 0.394 4.742 4.350 -0.003 0.000 0.250 613 T C 1.303 176.046 174.700 0.071 0.000 1.058 613 T CA 0.598 62.730 62.100 0.054 0.000 0.988 613 T CB 0.736 69.638 68.868 0.056 0.000 0.993 613 T HN 0.297 nan 8.240 nan 0.000 0.519 614 G N 1.478 110.362 108.800 0.140 0.000 2.179 614 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.220 614 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.220 614 G C 0.206 175.222 174.900 0.192 0.000 0.990 614 G CA -0.397 44.812 45.100 0.182 0.000 0.646 614 G HN 0.612 nan 8.290 nan 0.000 0.517 615 R N -0.220 120.387 120.500 0.178 0.000 2.637 615 R HA 0.639 4.977 4.340 -0.003 0.000 0.269 615 R C 0.822 177.243 176.300 0.202 0.000 1.089 615 R CA -0.260 55.957 56.100 0.194 0.000 1.177 615 R CB 0.428 30.846 30.300 0.196 0.000 1.091 615 R HN 0.268 nan 8.270 nan 0.000 0.540 616 L N 0.153 121.502 121.223 0.211 0.000 2.431 616 L HA 0.381 4.719 4.340 -0.003 0.000 0.260 616 L C 0.448 177.478 176.870 0.266 0.000 1.098 616 L CA -0.390 54.563 54.840 0.188 0.000 0.800 616 L CB 1.386 43.529 42.059 0.140 0.000 1.210 616 L HN 0.721 nan 8.230 nan 0.000 0.465 617 S N -0.722 115.129 115.700 0.252 0.000 2.627 617 S HA 0.707 5.175 4.470 -0.003 0.000 0.283 617 S C -0.864 173.868 174.600 0.219 0.000 1.127 617 S CA -0.708 57.632 58.200 0.235 0.000 0.863 617 S CB 2.003 65.299 63.200 0.161 0.000 1.121 617 S HN 0.562 nan 8.310 nan 0.000 0.479 618 S N 0.659 116.436 115.700 0.129 0.000 2.536 618 S HA 0.859 5.327 4.470 -0.003 0.000 0.287 618 S C -0.756 173.821 174.600 -0.038 0.000 1.101 618 S CA -0.120 58.058 58.200 -0.037 0.000 0.950 618 S CB 1.288 64.436 63.200 -0.086 0.000 1.056 618 S HN 1.480 nan 8.310 nan 0.000 0.481 619 T N 0.301 114.799 114.554 -0.093 0.000 2.864 619 T HA 0.604 4.952 4.350 -0.003 0.000 0.299 619 T C -0.725 173.937 174.700 -0.064 0.000 1.166 619 T CA -0.818 61.252 62.100 -0.051 0.000 1.007 619 T CB 1.051 69.901 68.868 -0.029 0.000 1.219 619 T HN 0.694 nan 8.240 nan 0.000 0.506 620 E N 1.554 121.732 120.200 -0.037 0.000 2.160 620 E HA -0.140 4.208 4.350 -0.003 0.000 0.180 620 E C -2.300 174.287 176.600 -0.023 0.000 1.452 620 E CA 0.247 56.629 56.400 -0.029 0.000 0.683 620 E CB -0.834 28.844 29.700 -0.036 0.000 1.072 620 E HN 0.556 nan 8.360 nan 0.000 0.332 621 P HA 0.122 nan 4.420 nan 0.000 0.289 621 P C -0.654 176.649 177.300 0.005 0.000 1.300 621 P CA -0.686 62.423 63.100 0.014 0.000 0.828 621 P CB 0.836 32.579 31.700 0.071 0.000 1.235 622 N N 0.964 119.684 118.700 0.034 0.000 2.406 622 N HA 0.090 4.828 4.740 -0.003 0.000 0.251 622 N C 0.031 175.607 175.510 0.110 0.000 1.069 622 N CA -0.114 52.967 53.050 0.051 0.000 0.947 622 N CB -0.565 37.965 38.487 0.072 0.000 1.111 622 N HN 0.142 nan 8.380 nan 0.000 0.497 623 L N 3.024 124.297 121.223 0.082 0.000 2.685 623 L HA 0.253 4.592 4.340 -0.003 0.000 0.233 623 L C 1.197 178.184 176.870 0.196 0.000 1.173 623 L CA 0.610 55.533 54.840 0.138 0.000 0.961 623 L CB -0.383 41.718 42.059 0.070 0.000 1.217 623 L HN 0.646 nan 8.230 nan 0.000 0.478 624 Q N -0.158 119.742 119.800 0.167 0.000 2.219 624 Q HA 0.176 4.514 4.340 -0.003 0.000 0.209 624 Q C 0.325 176.437 176.000 0.187 0.000 0.854 624 Q CA 0.008 55.907 55.803 0.161 0.000 0.960 624 Q CB 0.473 29.273 28.738 0.104 0.000 1.116 624 Q HN 0.440 nan 8.270 nan 0.000 0.500 625 N N -0.208 118.600 118.700 0.181 0.000 2.536 625 N HA 0.076 4.814 4.740 -0.003 0.000 0.286 625 N C -0.683 174.909 175.510 0.136 0.000 1.577 625 N CA -0.212 52.939 53.050 0.168 0.000 0.883 625 N CB 0.368 38.975 38.487 0.201 0.000 1.390 625 N HN -0.067 nan 8.380 nan 0.000 0.491 626 I N 1.542 122.115 120.570 0.005 0.000 2.496 626 I HA 0.313 4.482 4.170 -0.003 0.000 0.285 626 I C -1.836 174.044 176.117 -0.395 0.000 1.080 626 I CA -2.005 59.157 61.300 -0.230 0.000 1.404 626 I CB 0.180 37.960 38.000 -0.366 0.000 1.403 626 I HN -0.073 nan 8.210 nan 0.000 0.539 627 P HA 0.076 nan 4.420 nan 0.000 0.264 627 P C 0.596 177.710 177.300 -0.311 0.000 1.179 627 P CA 0.542 63.394 63.100 -0.413 0.000 0.763 627 P CB 1.015 32.427 31.700 -0.480 0.000 0.806 628 I N 1.107 121.550 120.570 -0.213 0.000 5.362 628 I HA 0.058 4.227 4.170 -0.003 0.000 0.359 628 I C 1.679 177.727 176.117 -0.115 0.000 1.172 628 I CA -0.018 61.171 61.300 -0.184 0.000 1.577 628 I CB 0.301 38.173 38.000 -0.213 0.000 1.845 628 I HN 0.101 nan 8.210 nan 0.000 0.632 629 R N 1.065 121.511 120.500 -0.091 0.000 2.070 629 R HA 0.076 4.414 4.340 -0.003 0.000 0.233 629 R C 0.309 176.580 176.300 -0.048 0.000 1.137 629 R CA 1.101 57.166 56.100 -0.058 0.000 0.945 629 R CB -0.148 30.125 30.300 -0.045 0.000 0.845 629 R HN 0.226 nan 8.270 nan 0.000 0.430 630 L N 1.228 122.422 121.223 -0.049 0.000 2.275 630 L HA 0.124 4.462 4.340 -0.003 0.000 0.288 630 L C 1.264 178.118 176.870 -0.028 0.000 1.046 630 L CA -0.519 54.303 54.840 -0.031 0.000 0.805 630 L CB 1.650 43.697 42.059 -0.021 0.000 1.193 630 L HN 0.010 nan 8.230 nan 0.000 0.426 631 E N 2.216 122.410 120.200 -0.011 0.000 2.114 631 E HA -0.274 4.075 4.350 -0.003 0.000 0.199 631 E C 1.513 178.117 176.600 0.006 0.000 1.008 631 E CA 2.078 58.486 56.400 0.014 0.000 0.810 631 E CB 0.244 29.956 29.700 0.019 0.000 0.739 631 E HN 0.674 nan 8.360 nan 0.000 0.456 632 E N -0.903 119.295 120.200 -0.004 0.000 2.085 632 E HA -0.117 4.231 4.350 -0.003 0.000 0.194 632 E C 2.066 178.643 176.600 -0.038 0.000 0.994 632 E CA 1.435 57.829 56.400 -0.011 0.000 0.801 632 E CB -0.640 29.070 29.700 0.017 0.000 0.743 632 E HN 0.433 nan 8.360 nan 0.000 0.453 633 G N 0.268 109.036 108.800 -0.054 0.000 2.464 633 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.217 633 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.217 633 G C 1.499 176.320 174.900 -0.131 0.000 1.138 633 G CA 0.359 45.393 45.100 -0.109 0.000 0.793 633 G HN 0.093 nan 8.290 nan 0.000 0.539 634 R N 0.662 121.116 120.500 -0.077 0.000 2.105 634 R HA -0.033 4.306 4.340 -0.003 0.000 0.239 634 R C 2.220 178.537 176.300 0.029 0.000 1.135 634 R CA 1.330 57.415 56.100 -0.026 0.000 0.967 634 R CB -0.205 30.134 30.300 0.065 0.000 0.861 634 R HN 0.220 nan 8.270 nan 0.000 0.442 635 K N 0.255 120.612 120.400 -0.072 0.000 2.360 635 K HA -0.104 4.215 4.320 -0.003 0.000 0.201 635 K C 1.780 178.287 176.600 -0.154 0.000 1.046 635 K CA 0.647 56.773 56.287 -0.270 0.000 0.940 635 K CB -0.006 32.349 32.500 -0.243 0.000 0.748 635 K HN 0.232 nan 8.250 nan 0.000 0.465 636 I N 1.196 121.724 120.570 -0.071 0.000 2.335 636 I HA -0.269 3.899 4.170 -0.003 0.000 0.251 636 I C 1.871 178.075 176.117 0.144 0.000 1.129 636 I CA 1.496 62.805 61.300 0.015 0.000 1.402 636 I CB -0.678 37.305 38.000 -0.029 0.000 1.069 636 I HN 0.208 nan 8.210 nan 0.000 0.424 637 R N 0.453 121.007 120.500 0.090 0.000 2.237 637 R HA -0.135 4.203 4.340 -0.003 0.000 0.219 637 R C 1.929 178.447 176.300 0.364 0.000 1.080 637 R CA 0.585 56.816 56.100 0.218 0.000 0.995 637 R CB -0.190 30.055 30.300 -0.090 0.000 0.875 637 R HN 0.572 nan 8.270 nan 0.000 0.462 638 Q N -0.032 119.860 119.800 0.152 0.000 2.369 638 Q HA -0.006 4.332 4.340 -0.003 0.000 0.206 638 Q C 1.757 177.834 176.000 0.129 0.000 0.963 638 Q CA 1.051 56.915 55.803 0.101 0.000 0.894 638 Q CB 0.145 28.801 28.738 -0.137 0.000 0.965 638 Q HN 0.309 nan 8.270 nan 0.000 0.475 639 A N 0.138 123.041 122.820 0.138 0.000 2.169 639 A HA 0.051 4.370 4.320 -0.003 0.000 0.212 639 A C 0.136 177.651 177.584 -0.114 0.000 1.153 639 A CA 0.137 52.165 52.037 -0.014 0.000 0.756 639 A CB 0.065 19.001 19.000 -0.106 0.000 0.813 639 A HN 0.184 nan 8.150 nan 0.000 0.471 640 F N 0.634 120.698 119.950 0.189 0.000 2.334 640 F HA 0.452 4.978 4.527 -0.003 0.000 0.367 640 F C 0.328 176.235 175.800 0.177 0.000 1.115 640 F CA -0.589 57.536 58.000 0.208 0.000 1.116 640 F CB 1.442 40.673 39.000 0.385 0.000 1.230 640 F HN 0.058 nan 8.300 nan 0.000 0.484 641 V N 1.739 121.767 119.914 0.189 0.000 3.113 641 V HA 0.753 4.871 4.120 -0.003 0.000 0.316 641 V C -2.822 173.346 176.094 0.124 0.000 1.125 641 V CA -3.270 59.121 62.300 0.152 0.000 1.026 641 V CB 1.813 33.687 31.823 0.085 0.000 1.080 641 V HN 0.310 nan 8.190 nan 0.000 0.444 642 P HA 0.201 nan 4.420 nan 0.000 0.269 642 P C 0.697 178.011 177.300 0.023 0.000 1.215 642 P CA 0.261 63.441 63.100 0.133 0.000 0.780 642 P CB 0.777 32.608 31.700 0.218 0.000 0.898 643 S N -0.006 115.664 115.700 -0.050 0.000 2.562 643 S HA 0.048 4.517 4.470 -0.003 0.000 0.221 643 S C 0.351 174.768 174.600 -0.305 0.000 0.975 643 S CA 0.400 58.503 58.200 -0.163 0.000 0.918 643 S CB -0.428 62.669 63.200 -0.171 0.000 0.772 643 S HN 0.472 nan 8.310 nan 0.000 0.531 644 E N 1.192 121.145 120.200 -0.413 0.000 2.383 644 E HA 0.412 4.760 4.350 -0.003 0.000 0.275 644 E C -1.102 175.364 176.600 -0.223 0.000 0.918 644 E CA -0.769 55.318 56.400 -0.521 0.000 0.764 644 E CB 2.253 31.220 29.700 -1.221 0.000 1.252 644 E HN 0.366 nan 8.360 nan 0.000 0.449 645 S N 1.292 116.925 115.700 -0.111 0.000 2.562 645 S HA 0.119 4.587 4.470 -0.003 0.000 0.281 645 S C 0.086 174.782 174.600 0.160 0.000 1.333 645 S CA -0.392 57.826 58.200 0.029 0.000 1.052 645 S CB 0.456 63.666 63.200 0.016 0.000 0.884 645 S HN 0.673 nan 8.310 nan 0.000 0.506 646 D N -0.981 119.528 120.400 0.182 0.000 3.090 646 D HA -0.122 4.516 4.640 -0.003 0.000 0.215 646 D C -0.998 175.493 176.300 0.317 0.000 1.140 646 D CA 1.292 55.418 54.000 0.211 0.000 0.937 646 D CB -1.501 39.405 40.800 0.176 0.000 1.108 646 D HN 0.646 nan 8.370 nan 0.000 0.420 647 W N 0.081 121.386 121.300 0.008 0.000 2.576 647 W HA 0.750 5.408 4.660 -0.003 0.000 0.360 647 W C 0.475 177.011 176.519 0.029 0.000 1.109 647 W CA -0.414 56.929 57.345 -0.004 0.000 1.237 647 W CB 0.766 30.213 29.460 -0.022 0.000 1.369 647 W HN -0.184 nan 8.180 nan 0.000 0.609 648 L N 2.702 124.050 121.223 0.208 0.000 2.415 648 L HA 0.471 4.809 4.340 -0.003 0.000 0.256 648 L C -0.767 176.223 176.870 0.199 0.000 1.010 648 L CA -1.302 53.658 54.840 0.200 0.000 0.826 648 L CB 1.802 43.978 42.059 0.194 0.000 1.405 648 L HN -0.005 nan 8.230 nan 0.000 0.410 649 I N 1.657 122.365 120.570 0.231 0.000 2.342 649 I HA 0.249 4.418 4.170 -0.003 0.000 0.291 649 I C -0.633 175.653 176.117 0.282 0.000 1.010 649 I CA 0.132 61.559 61.300 0.212 0.000 1.308 649 I CB 0.746 38.864 38.000 0.197 0.000 1.400 649 I HN 0.354 nan 8.210 nan 0.000 0.488 650 F N 6.028 126.033 119.950 0.091 0.000 2.449 650 F HA 0.708 5.233 4.527 -0.003 0.000 0.342 650 F C -0.293 175.565 175.800 0.096 0.000 1.127 650 F CA -0.497 57.577 58.000 0.123 0.000 0.975 650 F CB 1.366 40.373 39.000 0.011 0.000 1.146 650 F HN 0.512 nan 8.300 nan 0.000 0.444 651 A N 4.796 127.524 122.820 -0.154 0.000 2.343 651 A HA 0.902 5.221 4.320 -0.003 0.000 0.316 651 A C -1.378 176.140 177.584 -0.110 0.000 1.104 651 A CA -0.353 51.680 52.037 -0.007 0.000 0.768 651 A CB 0.980 20.063 19.000 0.138 0.000 1.213 651 A HN 1.137 nan 8.150 nan 0.000 0.456 652 A N 3.037 125.880 122.820 0.038 0.000 2.356 652 A HA 0.765 5.083 4.320 -0.003 0.000 0.310 652 A C -1.104 176.482 177.584 0.002 0.000 1.075 652 A CA -0.514 51.541 52.037 0.031 0.000 0.746 652 A CB 0.982 20.057 19.000 0.126 0.000 1.221 652 A HN 0.912 nan 8.150 nan 0.000 0.443 653 D N 1.400 121.793 120.400 -0.013 0.000 2.738 653 D HA 0.389 5.027 4.640 -0.003 0.000 0.237 653 D C -1.262 175.026 176.300 -0.020 0.000 1.123 653 D CA -0.323 53.683 54.000 0.010 0.000 0.856 653 D CB 0.966 41.823 40.800 0.096 0.000 1.552 653 D HN 0.415 nan 8.370 nan 0.000 0.480 654 Y N 0.436 120.767 120.300 0.052 0.000 2.425 654 Y HA 0.180 4.728 4.550 -0.003 0.000 0.331 654 Y C 1.351 177.261 175.900 0.018 0.000 1.157 654 Y CA 0.156 58.269 58.100 0.021 0.000 1.372 654 Y CB 1.265 39.727 38.460 0.003 0.000 1.253 654 Y HN 0.297 nan 8.280 nan 0.000 0.536 655 S N 4.149 119.946 115.700 0.162 0.000 2.422 655 S HA 0.141 4.610 4.470 -0.003 0.000 0.298 655 S C -0.443 174.178 174.600 0.036 0.000 1.118 655 S CA -0.714 57.541 58.200 0.091 0.000 1.083 655 S CB 0.100 63.338 63.200 0.065 0.000 0.971 655 S HN 0.730 nan 8.310 nan 0.000 0.478 656 Q N 2.700 122.516 119.800 0.027 0.000 2.453 656 Q HA -0.218 4.120 4.340 -0.003 0.000 0.294 656 Q C 0.652 176.561 176.000 -0.151 0.000 1.295 656 Q CA 0.771 56.550 55.803 -0.041 0.000 0.853 656 Q CB -2.282 26.460 28.738 0.007 0.000 1.193 656 Q HN 0.913 nan 8.270 nan 0.000 0.461 657 I N -0.620 119.892 120.570 -0.097 0.000 2.286 657 I HA -0.284 3.884 4.170 -0.003 0.000 0.248 657 I C 2.063 178.061 176.117 -0.200 0.000 1.115 657 I CA 1.643 62.823 61.300 -0.199 0.000 1.392 657 I CB 0.218 38.060 38.000 -0.263 0.000 1.065 657 I HN 0.346 nan 8.210 nan 0.000 0.418 658 E N 0.489 120.622 120.200 -0.113 0.000 2.051 658 E HA -0.225 4.123 4.350 -0.003 0.000 0.192 658 E C 2.273 178.811 176.600 -0.103 0.000 0.991 658 E CA 1.355 57.706 56.400 -0.082 0.000 0.799 658 E CB -0.130 29.564 29.700 -0.010 0.000 0.748 658 E HN 0.525 nan 8.360 nan 0.000 0.449 659 L N 0.423 121.583 121.223 -0.104 0.000 2.141 659 L HA -0.149 4.189 4.340 -0.003 0.000 0.209 659 L C 2.528 179.338 176.870 -0.101 0.000 1.094 659 L CA 0.963 55.788 54.840 -0.024 0.000 0.763 659 L CB -0.197 41.949 42.059 0.144 0.000 0.908 659 L HN 0.054 nan 8.230 nan 0.000 0.437 660 R N -0.899 119.315 120.500 -0.477 0.000 2.075 660 R HA -0.109 4.230 4.340 -0.003 0.000 0.232 660 R C 2.240 178.384 176.300 -0.260 0.000 1.126 660 R CA 0.996 56.695 56.100 -0.668 0.000 0.963 660 R CB -0.374 29.463 30.300 -0.771 0.000 0.858 660 R HN 0.145 nan 8.270 nan 0.000 0.435 661 V N 1.419 121.208 119.914 -0.209 0.000 2.343 661 V HA -0.228 3.891 4.120 -0.003 0.000 0.247 661 V C 2.166 178.211 176.094 -0.081 0.000 1.051 661 V CA 1.511 63.734 62.300 -0.127 0.000 1.036 661 V CB -0.427 31.316 31.823 -0.134 0.000 0.654 661 V HN 0.252 nan 8.190 nan 0.000 0.451 662 L N 1.032 122.190 121.223 -0.108 0.000 2.042 662 L HA -0.103 4.235 4.340 -0.003 0.000 0.210 662 L C 2.437 179.247 176.870 -0.100 0.000 1.076 662 L CA 2.438 57.186 54.840 -0.153 0.000 0.749 662 L CB -1.095 40.905 42.059 -0.099 0.000 0.893 662 L HN 0.223 nan 8.230 nan 0.000 0.432 663 A N -1.158 121.666 122.820 0.006 0.000 1.883 663 A HA -0.323 3.995 4.320 -0.003 0.000 0.217 663 A C 2.305 179.912 177.584 0.038 0.000 1.186 663 A CA 1.929 54.011 52.037 0.076 0.000 0.624 663 A CB -1.120 18.013 19.000 0.223 0.000 0.822 663 A HN 0.766 nan 8.150 nan 0.000 0.444 664 H N -0.295 118.738 119.070 -0.062 0.000 2.293 664 H HA -0.034 4.520 4.556 -0.003 0.000 0.300 664 H C 1.763 177.045 175.328 -0.076 0.000 1.082 664 H CA 2.109 58.119 56.048 -0.064 0.000 1.308 664 H CB -0.277 29.433 29.762 -0.087 0.000 1.375 664 H HN 0.394 nan 8.280 nan 0.000 0.495 665 I N 0.152 120.621 120.570 -0.168 0.000 2.226 665 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 665 I C 2.525 178.495 176.117 -0.246 0.000 1.100 665 I CA 1.155 62.308 61.300 -0.244 0.000 1.374 665 I CB -0.336 37.513 38.000 -0.253 0.000 1.057 665 I HN 0.479 nan 8.210 nan 0.000 0.413 666 A N -0.572 122.098 122.820 -0.250 0.000 2.072 666 A HA -0.052 4.266 4.320 -0.003 0.000 0.216 666 A C 1.081 178.651 177.584 -0.023 0.000 1.156 666 A CA 0.266 52.247 52.037 -0.093 0.000 0.701 666 A CB -0.196 18.773 19.000 -0.051 0.000 0.816 666 A HN 0.486 nan 8.150 nan 0.000 0.458 667 E N 0.380 120.541 120.200 -0.065 0.000 2.320 667 E HA -0.176 4.172 4.350 -0.003 0.000 0.234 667 E C -0.727 175.886 176.600 0.022 0.000 1.183 667 E CA 0.599 56.977 56.400 -0.037 0.000 0.713 667 E CB -1.282 28.387 29.700 -0.052 0.000 1.226 667 E HN 0.700 nan 8.360 nan 0.000 0.382 668 D N 0.570 121.003 120.400 0.055 0.000 2.325 668 D HA 0.001 4.639 4.640 -0.003 0.000 0.251 668 D C 0.819 177.175 176.300 0.094 0.000 1.196 668 D CA -0.211 53.850 54.000 0.101 0.000 0.866 668 D CB 0.749 41.651 40.800 0.171 0.000 1.101 668 D HN 0.047 nan 8.370 nan 0.000 0.476 669 D N 3.374 123.812 120.400 0.063 0.000 2.104 669 D HA -0.212 4.426 4.640 -0.003 0.000 0.194 669 D C 1.488 177.816 176.300 0.046 0.000 0.994 669 D CA 1.043 55.068 54.000 0.042 0.000 0.830 669 D CB 0.072 40.880 40.800 0.014 0.000 0.959 669 D HN 0.484 nan 8.370 nan 0.000 0.452 670 N N 0.358 119.084 118.700 0.044 0.000 2.084 670 N HA -0.131 4.607 4.740 -0.003 0.000 0.190 670 N C 1.717 177.307 175.510 0.132 0.000 1.030 670 N CA 0.546 53.607 53.050 0.018 0.000 0.849 670 N CB -0.338 38.053 38.487 -0.161 0.000 1.012 670 N HN 0.047 nan 8.380 nan 0.000 0.423 671 L N 0.254 121.635 121.223 0.263 0.000 2.093 671 L HA 0.101 4.440 4.340 -0.003 0.000 0.208 671 L C 2.144 179.083 176.870 0.115 0.000 1.085 671 L CA 1.356 56.296 54.840 0.167 0.000 0.755 671 L CB -0.442 41.680 42.059 0.105 0.000 0.904 671 L HN 0.270 nan 8.230 nan 0.000 0.435 672 M N -1.136 118.549 119.600 0.142 0.000 2.132 672 M HA -0.189 4.290 4.480 -0.003 0.000 0.263 672 M C 2.149 178.519 176.300 0.118 0.000 1.065 672 M CA 1.774 57.169 55.300 0.159 0.000 1.122 672 M CB -0.334 32.330 32.600 0.107 0.000 1.365 672 M HN 0.227 nan 8.290 nan 0.000 0.411 673 E N 0.910 121.148 120.200 0.062 0.000 2.110 673 E HA -0.140 4.209 4.350 -0.003 0.000 0.193 673 E C 1.796 178.398 176.600 0.003 0.000 0.988 673 E CA 1.791 58.209 56.400 0.031 0.000 0.804 673 E CB -0.140 29.564 29.700 0.007 0.000 0.745 673 E HN 0.388 nan 8.360 nan 0.000 0.458 674 A N -0.167 122.623 122.820 -0.050 0.000 1.883 674 A HA -0.148 4.171 4.320 -0.003 0.000 0.217 674 A C 2.168 179.646 177.584 -0.177 0.000 1.186 674 A CA 1.597 53.533 52.037 -0.167 0.000 0.624 674 A CB -1.043 17.772 19.000 -0.308 0.000 0.822 674 A HN 0.421 nan 8.150 nan 0.000 0.444 675 F N -0.654 119.296 119.950 -0.000 0.000 2.259 675 F HA -0.051 4.475 4.527 -0.003 0.000 0.298 675 F C 2.577 178.376 175.800 -0.003 0.000 1.088 675 F CA 0.992 58.985 58.000 -0.011 0.000 1.358 675 F CB -0.084 38.906 39.000 -0.017 0.000 1.040 675 F HN 0.090 nan 8.300 nan 0.000 0.505 676 R N 0.154 120.756 120.500 0.169 0.000 2.152 676 R HA -0.075 4.263 4.340 -0.003 0.000 0.232 676 R C 1.651 177.991 176.300 0.067 0.000 1.117 676 R CA 0.923 57.084 56.100 0.101 0.000 0.981 676 R CB -0.206 30.138 30.300 0.072 0.000 0.870 676 R HN 0.258 nan 8.270 nan 0.000 0.451 677 R N 0.360 120.888 120.500 0.047 0.000 2.317 677 R HA -0.006 4.332 4.340 -0.003 0.000 0.208 677 R C -0.208 176.108 176.300 0.027 0.000 0.914 677 R CA 0.039 56.152 56.100 0.022 0.000 1.060 677 R CB 0.128 30.425 30.300 -0.004 0.000 1.015 677 R HN 0.043 nan 8.270 nan 0.000 0.498 678 D N 1.373 121.812 120.400 0.064 0.000 2.697 678 D HA -0.179 4.460 4.640 -0.003 0.000 0.235 678 D C -0.743 175.572 176.300 0.025 0.000 1.167 678 D CA 0.590 54.639 54.000 0.081 0.000 0.656 678 D CB -0.887 39.953 40.800 0.067 0.000 1.025 678 D HN 0.208 nan 8.370 nan 0.000 0.419 679 L N 0.051 121.254 121.223 -0.033 0.000 2.456 679 L HA 0.251 4.590 4.340 -0.003 0.000 0.257 679 L C 1.087 177.903 176.870 -0.089 0.000 1.162 679 L CA -0.640 54.157 54.840 -0.070 0.000 0.808 679 L CB 0.430 42.422 42.059 -0.112 0.000 1.136 679 L HN 0.101 nan 8.230 nan 0.000 0.466 680 D N 1.431 121.788 120.400 -0.073 0.000 2.359 680 D HA -0.014 4.624 4.640 -0.003 0.000 0.250 680 D C 0.767 176.974 176.300 -0.155 0.000 1.264 680 D CA -0.119 53.833 54.000 -0.080 0.000 0.911 680 D CB 0.779 41.564 40.800 -0.025 0.000 1.056 680 D HN 0.384 nan 8.370 nan 0.000 0.499 681 I N 4.901 125.301 120.570 -0.283 0.000 2.335 681 I HA -0.274 3.894 4.170 -0.003 0.000 0.251 681 I C 1.657 177.606 176.117 -0.280 0.000 1.129 681 I CA 1.555 62.622 61.300 -0.388 0.000 1.402 681 I CB -0.209 37.486 38.000 -0.507 0.000 1.069 681 I HN 0.507 nan 8.210 nan 0.000 0.424 682 H N -0.795 118.239 119.070 -0.061 0.000 2.395 682 H HA 0.016 4.570 4.556 -0.003 0.000 0.299 682 H C 2.212 177.535 175.328 -0.008 0.000 1.070 682 H CA 1.730 57.756 56.048 -0.036 0.000 1.356 682 H CB -0.870 28.879 29.762 -0.022 0.000 1.401 682 H HN 0.296 nan 8.280 nan 0.000 0.524 683 T N 1.131 115.737 114.554 0.087 0.000 2.777 683 T HA -0.117 4.231 4.350 -0.003 0.000 0.266 683 T C 2.107 176.828 174.700 0.035 0.000 1.040 683 T CA 1.584 63.720 62.100 0.060 0.000 1.141 683 T CB 0.114 69.001 68.868 0.032 0.000 0.868 683 T HN 0.180 nan 8.240 nan 0.000 0.444 684 K N 1.346 121.743 120.400 -0.005 0.000 2.057 684 K HA -0.059 4.259 4.320 -0.003 0.000 0.207 684 K C 2.178 178.795 176.600 0.028 0.000 1.049 684 K CA 1.707 57.985 56.287 -0.014 0.000 0.931 684 K CB -0.925 31.536 32.500 -0.064 0.000 0.714 684 K HN 0.206 nan 8.250 nan 0.000 0.440 685 T N 0.381 114.975 114.554 0.067 0.000 2.777 685 T HA -0.053 4.295 4.350 -0.003 0.000 0.266 685 T C 1.821 176.521 174.700 0.001 0.000 1.040 685 T CA 1.335 63.510 62.100 0.125 0.000 1.141 685 T CB -0.492 68.468 68.868 0.152 0.000 0.868 685 T HN 0.400 nan 8.240 nan 0.000 0.444 686 A N 1.468 124.304 122.820 0.026 0.000 1.902 686 A HA -0.056 4.262 4.320 -0.003 0.000 0.217 686 A C 2.334 179.973 177.584 0.091 0.000 1.181 686 A CA 1.526 53.609 52.037 0.077 0.000 0.623 686 A CB -0.719 18.431 19.000 0.249 0.000 0.818 686 A HN 0.448 nan 8.150 nan 0.000 0.443 687 M N -0.527 119.109 119.600 0.060 0.000 2.149 687 M HA -0.189 4.289 4.480 -0.003 0.000 0.261 687 M C 1.449 177.735 176.300 -0.024 0.000 1.064 687 M CA 1.779 57.100 55.300 0.035 0.000 1.102 687 M CB -0.488 32.115 32.600 0.004 0.000 1.369 687 M HN 0.344 nan 8.290 nan 0.000 0.408 688 D N 0.406 120.751 120.400 -0.093 0.000 2.110 688 D HA -0.051 4.587 4.640 -0.003 0.000 0.202 688 D C 1.858 178.037 176.300 -0.200 0.000 0.975 688 D CA 1.287 55.181 54.000 -0.176 0.000 0.839 688 D CB -0.382 40.238 40.800 -0.299 0.000 0.996 688 D HN 0.521 nan 8.370 nan 0.000 0.464 689 I N -2.663 117.734 120.570 -0.288 0.000 2.830 689 I HA -0.049 4.119 4.170 -0.003 0.000 0.263 689 I C 0.883 176.730 176.117 -0.450 0.000 1.230 689 I CA 1.041 62.097 61.300 -0.406 0.000 1.480 689 I CB -0.214 37.444 38.000 -0.571 0.000 1.095 689 I HN -0.229 nan 8.210 nan 0.000 0.455 690 F N 1.390 121.314 119.950 -0.042 0.000 2.682 690 F HA 0.334 4.860 4.527 -0.003 0.000 0.308 690 F C 0.579 176.368 175.800 -0.019 0.000 1.093 690 F CA -0.905 57.079 58.000 -0.027 0.000 1.244 690 F CB -0.486 38.488 39.000 -0.043 0.000 1.052 690 F HN 0.086 nan 8.300 nan 0.000 0.573 691 Q N 1.144 120.995 119.800 0.085 0.000 2.439 691 Q HA -0.117 4.222 4.340 -0.003 0.000 0.361 691 Q C -0.640 175.396 176.000 0.059 0.000 1.408 691 Q CA 0.524 56.352 55.803 0.042 0.000 1.052 691 Q CB -1.363 27.394 28.738 0.031 0.000 1.233 691 Q HN 0.338 nan 8.270 nan 0.000 0.347 692 V N -3.154 116.795 119.914 0.059 0.000 3.182 692 V HA 0.855 4.973 4.120 -0.003 0.000 0.308 692 V C 0.229 176.338 176.094 0.025 0.000 1.240 692 V CA -0.495 61.832 62.300 0.045 0.000 1.063 692 V CB 2.152 34.011 31.823 0.060 0.000 1.076 692 V HN 0.406 nan 8.190 nan 0.000 0.446 693 S N -0.727 114.982 115.700 0.015 0.000 2.669 693 S HA 0.356 4.824 4.470 -0.003 0.000 0.270 693 S C 0.940 175.546 174.600 0.010 0.000 1.225 693 S CA 0.525 58.728 58.200 0.006 0.000 0.991 693 S CB 1.206 64.406 63.200 0.001 0.000 0.987 693 S HN 1.105 nan 8.310 nan 0.000 0.552 694 E N 0.494 120.696 120.200 0.004 0.000 2.085 694 E HA -0.247 4.102 4.350 -0.003 0.000 0.194 694 E C 0.795 177.399 176.600 0.007 0.000 0.994 694 E CA 1.814 58.218 56.400 0.006 0.000 0.801 694 E CB -0.342 29.358 29.700 -0.000 0.000 0.743 694 E HN 0.767 nan 8.360 nan 0.000 0.453 695 D N 0.266 120.668 120.400 0.002 0.000 2.219 695 D HA -0.113 4.526 4.640 -0.003 0.000 0.205 695 D C 0.954 177.254 176.300 -0.001 0.000 0.970 695 D CA 0.933 54.933 54.000 0.000 0.000 0.851 695 D CB 0.043 40.842 40.800 -0.002 0.000 0.943 695 D HN 0.341 nan 8.370 nan 0.000 0.488 696 E N -0.247 119.954 120.200 0.002 0.000 2.465 696 E HA 0.073 4.422 4.350 -0.003 0.000 0.191 696 E C -0.278 176.320 176.600 -0.004 0.000 1.053 696 E CA -0.095 56.304 56.400 -0.002 0.000 0.869 696 E CB 0.856 30.557 29.700 0.002 0.000 0.977 696 E HN 0.020 nan 8.360 nan 0.000 0.483 697 V N 2.982 122.900 119.914 0.007 0.000 2.389 697 V HA 0.038 4.156 4.120 -0.003 0.000 0.264 697 V C 0.701 176.790 176.094 -0.008 0.000 1.049 697 V CA -0.287 62.020 62.300 0.012 0.000 0.932 697 V CB 0.555 32.403 31.823 0.041 0.000 1.011 697 V HN 0.231 nan 8.190 nan 0.000 0.475 698 T N 3.683 118.215 114.554 -0.037 0.000 2.849 698 T HA 0.320 4.668 4.350 -0.003 0.000 0.284 698 T C -1.657 173.026 174.700 -0.029 0.000 1.004 698 T CA -1.761 60.315 62.100 -0.041 0.000 1.021 698 T CB 1.437 70.264 68.868 -0.067 0.000 1.013 698 T HN 0.363 nan 8.240 nan 0.000 0.527 699 P HA -0.078 nan 4.420 nan 0.000 0.215 699 P C 1.423 178.714 177.300 -0.015 0.000 1.153 699 P CA 0.922 64.016 63.100 -0.010 0.000 0.853 699 P CB -0.037 31.657 31.700 -0.010 0.000 0.788 700 N N -1.414 117.266 118.700 -0.033 0.000 2.244 700 N HA -0.092 4.647 4.740 -0.003 0.000 0.183 700 N C 1.618 177.098 175.510 -0.051 0.000 1.016 700 N CA 1.112 54.141 53.050 -0.036 0.000 0.866 700 N CB -0.534 37.925 38.487 -0.047 0.000 0.980 700 N HN 0.034 nan 8.380 nan 0.000 0.430 701 M N -0.456 119.087 119.600 -0.094 0.000 2.099 701 M HA -0.099 4.379 4.480 -0.003 0.000 0.262 701 M C 2.298 178.661 176.300 0.104 0.000 1.067 701 M CA 1.248 56.480 55.300 -0.114 0.000 1.124 701 M CB -0.174 32.311 32.600 -0.193 0.000 1.353 701 M HN 0.120 nan 8.290 nan 0.000 0.410 702 R N 0.366 120.907 120.500 0.068 0.000 2.096 702 R HA -0.169 4.170 4.340 -0.003 0.000 0.235 702 R C 2.289 178.614 176.300 0.042 0.000 1.127 702 R CA 1.619 57.768 56.100 0.081 0.000 0.968 702 R CB -0.215 30.124 30.300 0.065 0.000 0.861 702 R HN 0.256 nan 8.270 nan 0.000 0.440 703 R N 0.338 120.851 120.500 0.021 0.000 2.091 703 R HA -0.165 4.174 4.340 -0.003 0.000 0.238 703 R C 2.050 178.358 176.300 0.013 0.000 1.136 703 R CA 2.006 58.107 56.100 0.002 0.000 0.959 703 R CB -0.050 30.255 30.300 0.007 0.000 0.856 703 R HN 0.425 nan 8.270 nan 0.000 0.437 704 Q N -0.670 119.157 119.800 0.045 0.000 2.137 704 Q HA -0.016 4.323 4.340 -0.003 0.000 0.198 704 Q C 2.089 178.090 176.000 0.000 0.000 0.960 704 Q CA 1.137 56.973 55.803 0.054 0.000 0.847 704 Q CB 0.075 28.867 28.738 0.089 0.000 0.915 704 Q HN 0.417 nan 8.270 nan 0.000 0.448 705 A N 1.679 124.516 122.820 0.028 0.000 1.969 705 A HA -0.195 4.123 4.320 -0.003 0.000 0.218 705 A C 2.019 179.596 177.584 -0.012 0.000 1.169 705 A CA 1.429 53.455 52.037 -0.019 0.000 0.635 705 A CB -0.321 18.707 19.000 0.048 0.000 0.810 705 A HN 0.196 nan 8.150 nan 0.000 0.445 706 K N -0.155 120.203 120.400 -0.070 0.000 2.057 706 K HA -0.061 4.257 4.320 -0.003 0.000 0.206 706 K C 2.098 178.654 176.600 -0.074 0.000 1.050 706 K CA 1.205 57.314 56.287 -0.296 0.000 0.935 706 K CB -0.328 31.899 32.500 -0.455 0.000 0.715 706 K HN 0.338 nan 8.250 nan 0.000 0.439 707 A N 0.584 123.413 122.820 0.014 0.000 1.972 707 A HA -0.079 4.240 4.320 -0.003 0.000 0.219 707 A C 2.161 179.759 177.584 0.024 0.000 1.169 707 A CA 1.443 53.525 52.037 0.076 0.000 0.635 707 A CB -0.440 18.595 19.000 0.058 0.000 0.810 707 A HN 0.183 nan 8.150 nan 0.000 0.446 708 V N 0.822 120.712 119.914 -0.040 0.000 2.358 708 V HA -0.222 3.896 4.120 -0.003 0.000 0.246 708 V C 2.252 178.199 176.094 -0.246 0.000 1.047 708 V CA 1.968 64.188 62.300 -0.134 0.000 1.035 708 V CB -0.911 30.818 31.823 -0.157 0.000 0.658 708 V HN 0.535 nan 8.190 nan 0.000 0.452 709 N N -0.101 118.487 118.700 -0.186 0.000 2.166 709 N HA -0.127 4.611 4.740 -0.003 0.000 0.186 709 N C 1.681 177.014 175.510 -0.295 0.000 1.019 709 N CA 1.429 54.335 53.050 -0.239 0.000 0.856 709 N CB -0.407 38.024 38.487 -0.095 0.000 0.993 709 N HN 0.410 nan 8.380 nan 0.000 0.426 710 F N 1.019 120.819 119.950 -0.250 0.000 2.186 710 F HA 0.019 4.544 4.527 -0.003 0.000 0.299 710 F C 2.449 177.871 175.800 -0.631 0.000 1.090 710 F CA 1.030 58.764 58.000 -0.444 0.000 1.307 710 F CB -0.785 38.007 39.000 -0.346 0.000 1.019 710 F HN 0.057 nan 8.300 nan 0.000 0.489 711 G N 0.033 108.729 108.800 -0.173 0.000 2.394 711 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.215 711 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.215 711 G C 1.736 176.551 174.900 -0.141 0.000 1.165 711 G CA 0.524 45.545 45.100 -0.132 0.000 0.784 711 G HN 0.176 nan 8.290 nan 0.000 0.535 712 I N 1.059 121.481 120.570 -0.246 0.000 2.248 712 I HA -0.137 4.032 4.170 -0.003 0.000 0.248 712 I C 2.856 178.928 176.117 -0.075 0.000 1.107 712 I CA 0.806 61.967 61.300 -0.232 0.000 1.373 712 I CB -0.861 36.848 38.000 -0.485 0.000 1.055 712 I HN 0.035 nan 8.210 nan 0.000 0.418 713 V N 0.117 119.955 119.914 -0.127 0.000 2.255 713 V HA -0.265 3.853 4.120 -0.003 0.000 0.243 713 V C 2.136 178.330 176.094 0.167 0.000 1.038 713 V CA 1.510 63.799 62.300 -0.018 0.000 1.008 713 V CB -0.835 30.930 31.823 -0.097 0.000 0.645 713 V HN 0.332 nan 8.190 nan 0.000 0.449 714 Y N 0.788 121.153 120.300 0.108 0.000 2.680 714 Y HA 0.300 4.849 4.550 -0.003 0.000 0.303 714 Y C 1.398 177.368 175.900 0.116 0.000 1.166 714 Y CA 0.095 58.263 58.100 0.114 0.000 1.344 714 Y CB -0.349 38.176 38.460 0.108 0.000 1.002 714 Y HN 0.457 nan 8.280 nan 0.000 0.537 715 G N 1.725 110.662 108.800 0.229 0.000 3.081 715 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.603 715 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.603 715 G C -0.684 174.312 174.900 0.159 0.000 1.106 715 G CA -0.921 44.292 45.100 0.189 0.000 1.001 715 G HN 0.189 nan 8.290 nan 0.000 0.445 716 I N 1.401 122.042 120.570 0.119 0.000 2.880 716 I HA 0.441 4.609 4.170 -0.003 0.000 0.296 716 I C 0.766 176.958 176.117 0.125 0.000 1.220 716 I CA 1.424 62.773 61.300 0.081 0.000 1.435 716 I CB 1.282 39.299 38.000 0.028 0.000 1.339 716 I HN 0.984 nan 8.210 nan 0.000 0.583 717 S N 4.707 120.475 115.700 0.113 0.000 2.689 717 S HA 0.326 4.794 4.470 -0.003 0.000 0.274 717 S C 0.411 175.094 174.600 0.139 0.000 1.176 717 S CA -0.317 57.970 58.200 0.144 0.000 1.014 717 S CB 0.638 63.930 63.200 0.153 0.000 1.071 717 S HN 0.731 nan 8.310 nan 0.000 0.478 718 D N 3.886 124.380 120.400 0.155 0.000 2.133 718 D HA -0.243 4.395 4.640 -0.003 0.000 0.195 718 D C 1.368 177.764 176.300 0.160 0.000 0.997 718 D CA 1.686 55.767 54.000 0.136 0.000 0.840 718 D CB -0.431 40.449 40.800 0.133 0.000 0.947 718 D HN 0.626 nan 8.370 nan 0.000 0.452 719 Y N 1.391 121.728 120.300 0.061 0.000 2.163 719 Y HA 0.048 4.596 4.550 -0.003 0.000 0.288 719 Y C 2.671 178.596 175.900 0.043 0.000 1.136 719 Y CA 1.994 60.122 58.100 0.048 0.000 1.147 719 Y CB -0.684 37.811 38.460 0.058 0.000 0.987 719 Y HN 0.053 nan 8.280 nan 0.000 0.509 720 G N 0.099 108.920 108.800 0.036 0.000 2.422 720 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.218 720 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.218 720 G C 1.596 176.466 174.900 -0.051 0.000 1.146 720 G CA 1.037 46.101 45.100 -0.059 0.000 0.769 720 G HN 0.439 nan 8.290 nan 0.000 0.547 721 L N 1.279 122.508 121.223 0.009 0.000 2.093 721 L HA 0.252 4.591 4.340 -0.003 0.000 0.208 721 L C 3.023 179.897 176.870 0.005 0.000 1.085 721 L CA 1.900 56.756 54.840 0.027 0.000 0.755 721 L CB -0.711 41.385 42.059 0.061 0.000 0.904 721 L HN 0.222 nan 8.230 nan 0.000 0.435 722 A N -0.900 121.903 122.820 -0.027 0.000 1.883 722 A HA -0.231 4.088 4.320 -0.003 0.000 0.217 722 A C 2.119 179.652 177.584 -0.085 0.000 1.186 722 A CA 1.756 53.766 52.037 -0.046 0.000 0.624 722 A CB -0.551 18.428 19.000 -0.035 0.000 0.822 722 A HN 0.604 nan 8.150 nan 0.000 0.444 723 Q N -0.196 119.494 119.800 -0.182 0.000 2.119 723 Q HA -0.160 4.178 4.340 -0.003 0.000 0.201 723 Q C 1.945 177.896 176.000 -0.082 0.000 0.972 723 Q CA 1.387 57.085 55.803 -0.174 0.000 0.847 723 Q CB -0.704 27.866 28.738 -0.280 0.000 0.903 723 Q HN 0.791 nan 8.270 nan 0.000 0.433 724 N N 0.930 119.595 118.700 -0.059 0.000 2.142 724 N HA -0.097 4.641 4.740 -0.003 0.000 0.186 724 N C 1.500 177.014 175.510 0.006 0.000 1.023 724 N CA 0.823 53.860 53.050 -0.021 0.000 0.852 724 N CB 0.077 38.562 38.487 -0.004 0.000 0.998 724 N HN 0.239 nan 8.380 nan 0.000 0.424 725 L N 0.472 121.713 121.223 0.029 0.000 2.592 725 L HA 0.154 4.492 4.340 -0.003 0.000 0.227 725 L C -0.152 176.746 176.870 0.047 0.000 1.127 725 L CA -0.067 54.812 54.840 0.065 0.000 0.884 725 L CB -0.248 41.896 42.059 0.142 0.000 1.065 725 L HN 0.080 nan 8.230 nan 0.000 0.457 726 N N 1.964 120.673 118.700 0.015 0.000 2.696 726 N HA -0.182 4.556 4.740 -0.003 0.000 0.256 726 N C -0.498 175.021 175.510 0.015 0.000 1.031 726 N CA 1.280 54.336 53.050 0.010 0.000 0.730 726 N CB -1.171 37.327 38.487 0.018 0.000 0.894 726 N HN 0.553 nan 8.380 nan 0.000 0.544 727 I N -4.064 116.508 120.570 0.003 0.000 3.467 727 I HA 0.635 4.803 4.170 -0.003 0.000 0.314 727 I C 0.537 176.643 176.117 -0.018 0.000 1.177 727 I CA -1.042 60.253 61.300 -0.009 0.000 0.943 727 I CB 1.810 39.795 38.000 -0.025 0.000 1.338 727 I HN 0.046 nan 8.210 nan 0.000 0.482 728 S N 0.535 116.216 115.700 -0.030 0.000 2.669 728 S HA 0.475 4.944 4.470 -0.003 0.000 0.270 728 S C 0.799 175.390 174.600 -0.015 0.000 1.225 728 S CA -0.591 57.602 58.200 -0.010 0.000 0.991 728 S CB 1.831 65.024 63.200 -0.011 0.000 0.987 728 S HN 0.777 nan 8.310 nan 0.000 0.552 729 R N 0.795 121.312 120.500 0.029 0.000 2.070 729 R HA -0.073 4.265 4.340 -0.003 0.000 0.232 729 R C 2.333 178.633 176.300 0.000 0.000 1.138 729 R CA 1.877 58.005 56.100 0.048 0.000 0.936 729 R CB -0.476 29.875 30.300 0.085 0.000 0.839 729 R HN 0.709 nan 8.270 nan 0.000 0.429 730 K N 0.487 120.881 120.400 -0.010 0.000 2.059 730 K HA -0.240 4.079 4.320 -0.003 0.000 0.212 730 K C 2.029 178.579 176.600 -0.083 0.000 1.050 730 K CA 2.110 58.381 56.287 -0.026 0.000 0.927 730 K CB -0.173 32.315 32.500 -0.020 0.000 0.714 730 K HN 0.347 nan 8.250 nan 0.000 0.447 731 E N 0.410 120.524 120.200 -0.142 0.000 2.051 731 E HA -0.200 4.148 4.350 -0.003 0.000 0.192 731 E C 2.145 178.442 176.600 -0.505 0.000 0.991 731 E CA 1.131 57.341 56.400 -0.318 0.000 0.799 731 E CB -0.179 29.336 29.700 -0.309 0.000 0.748 731 E HN 0.366 nan 8.360 nan 0.000 0.449 732 A N 1.636 124.279 122.820 -0.296 0.000 1.877 732 A HA -0.115 4.203 4.320 -0.003 0.000 0.216 732 A C 2.436 179.987 177.584 -0.055 0.000 1.186 732 A CA 1.746 53.678 52.037 -0.175 0.000 0.620 732 A CB -0.737 18.245 19.000 -0.030 0.000 0.822 732 A HN 0.292 nan 8.150 nan 0.000 0.443 733 A N -0.322 122.487 122.820 -0.019 0.000 1.972 733 A HA -0.175 4.143 4.320 -0.003 0.000 0.219 733 A C 1.899 179.516 177.584 0.055 0.000 1.169 733 A CA 1.661 53.727 52.037 0.047 0.000 0.635 733 A CB -0.505 18.529 19.000 0.057 0.000 0.810 733 A HN 0.664 nan 8.150 nan 0.000 0.446 734 E N -0.846 119.348 120.200 -0.010 0.000 2.077 734 E HA -0.141 4.207 4.350 -0.003 0.000 0.193 734 E C 1.746 178.450 176.600 0.173 0.000 0.989 734 E CA 1.115 57.539 56.400 0.041 0.000 0.800 734 E CB -0.308 29.375 29.700 -0.028 0.000 0.746 734 E HN 0.798 nan 8.360 nan 0.000 0.452 735 F N 0.895 120.869 119.950 0.040 0.000 2.075 735 F HA -0.223 4.302 4.527 -0.003 0.000 0.297 735 F C 2.429 178.215 175.800 -0.024 0.000 1.113 735 F CA 0.416 58.417 58.000 0.001 0.000 1.218 735 F CB -0.211 38.793 39.000 0.006 0.000 0.984 735 F HN -0.005 nan 8.300 nan 0.000 0.472 736 I N 0.249 120.917 120.570 0.164 0.000 2.151 736 I HA -0.342 3.827 4.170 -0.003 0.000 0.243 736 I C 2.459 178.572 176.117 -0.007 0.000 1.080 736 I CA 1.663 62.936 61.300 -0.046 0.000 1.339 736 I CB -0.582 37.403 38.000 -0.024 0.000 1.039 736 I HN 0.233 nan 8.210 nan 0.000 0.409 737 E N 0.925 121.218 120.200 0.154 0.000 2.051 737 E HA -0.247 4.101 4.350 -0.003 0.000 0.192 737 E C 2.395 179.109 176.600 0.189 0.000 0.991 737 E CA 1.055 57.595 56.400 0.234 0.000 0.799 737 E CB 0.105 29.913 29.700 0.181 0.000 0.748 737 E HN 0.235 nan 8.360 nan 0.000 0.449 738 R N -0.187 120.398 120.500 0.141 0.000 2.096 738 R HA -0.164 4.174 4.340 -0.003 0.000 0.235 738 R C 2.166 178.494 176.300 0.046 0.000 1.127 738 R CA 1.307 57.455 56.100 0.080 0.000 0.968 738 R CB -1.122 29.213 30.300 0.058 0.000 0.861 738 R HN 0.425 nan 8.270 nan 0.000 0.440 739 Y N 0.329 120.596 120.300 -0.057 0.000 2.114 739 Y HA -0.230 4.318 4.550 -0.003 0.000 0.284 739 Y C 1.876 177.845 175.900 0.115 0.000 1.143 739 Y CA 1.579 59.660 58.100 -0.031 0.000 1.135 739 Y CB -0.399 37.936 38.460 -0.209 0.000 0.980 739 Y HN -0.123 nan 8.280 nan 0.000 0.499 740 F N 0.998 121.127 119.950 0.299 0.000 2.333 740 F HA -0.134 4.391 4.527 -0.003 0.000 0.300 740 F C 2.245 178.067 175.800 0.038 0.000 1.083 740 F CA 1.410 59.530 58.000 0.201 0.000 1.395 740 F CB -0.737 38.389 39.000 0.209 0.000 1.056 740 F HN 0.221 nan 8.300 nan 0.000 0.529 741 E N -0.671 119.623 120.200 0.156 0.000 2.107 741 E HA -0.115 4.234 4.350 -0.003 0.000 0.191 741 E C 2.167 178.698 176.600 -0.115 0.000 0.982 741 E CA 1.307 57.725 56.400 0.030 0.000 0.809 741 E CB -0.124 29.583 29.700 0.012 0.000 0.756 741 E HN 0.235 nan 8.360 nan 0.000 0.459 742 S N -0.126 115.410 115.700 -0.272 0.000 2.470 742 S HA 0.055 4.524 4.470 -0.003 0.000 0.225 742 S C 0.331 174.379 174.600 -0.920 0.000 1.006 742 S CA 0.426 58.250 58.200 -0.628 0.000 0.934 742 S CB 0.208 62.899 63.200 -0.847 0.000 0.778 742 S HN 0.117 nan 8.310 nan 0.000 0.517 743 F N 1.600 121.398 119.950 -0.254 0.000 2.584 743 F HA 0.341 4.866 4.527 -0.003 0.000 0.328 743 F C -1.886 173.928 175.800 0.023 0.000 1.407 743 F CA -2.085 55.811 58.000 -0.174 0.000 1.145 743 F CB 1.200 39.983 39.000 -0.362 0.000 1.440 743 F HN -0.035 nan 8.300 nan 0.000 0.580 744 P HA -0.168 nan 4.420 nan 0.000 0.218 744 P C 1.708 179.081 177.300 0.121 0.000 1.148 744 P CA 1.607 64.770 63.100 0.106 0.000 0.822 744 P CB 0.309 32.031 31.700 0.036 0.000 0.784 745 G N 0.168 109.051 108.800 0.138 0.000 2.408 745 G HA2 -0.164 3.795 3.960 -0.003 0.000 0.217 745 G HA3 -0.164 3.795 3.960 -0.003 0.000 0.217 745 G C 1.732 176.749 174.900 0.195 0.000 1.150 745 G CA 0.492 45.672 45.100 0.133 0.000 0.776 745 G HN 0.179 nan 8.290 nan 0.000 0.542 746 V N 0.702 120.782 119.914 0.277 0.000 2.358 746 V HA -0.136 3.983 4.120 -0.003 0.000 0.246 746 V C 2.675 178.987 176.094 0.363 0.000 1.047 746 V CA 2.189 64.712 62.300 0.372 0.000 1.035 746 V CB -0.348 31.773 31.823 0.495 0.000 0.658 746 V HN 0.403 nan 8.190 nan 0.000 0.452 747 K N 0.204 120.758 120.400 0.255 0.000 2.032 747 K HA -0.241 4.078 4.320 -0.003 0.000 0.209 747 K C 2.431 178.949 176.600 -0.136 0.000 1.048 747 K CA 1.785 57.936 56.287 -0.226 0.000 0.927 747 K CB -0.206 32.091 32.500 -0.338 0.000 0.712 747 K HN 0.280 nan 8.250 nan 0.000 0.441 748 R N -0.317 120.177 120.500 -0.009 0.000 2.091 748 R HA -0.221 4.118 4.340 -0.003 0.000 0.238 748 R C 2.371 178.680 176.300 0.014 0.000 1.136 748 R CA 1.896 57.992 56.100 -0.006 0.000 0.959 748 R CB -0.479 29.841 30.300 0.033 0.000 0.856 748 R HN 0.359 nan 8.270 nan 0.000 0.437 749 Y N 0.743 121.041 120.300 -0.003 0.000 2.145 749 Y HA -0.231 4.318 4.550 -0.003 0.000 0.286 749 Y C 2.116 178.017 175.900 0.001 0.000 1.145 749 Y CA 1.729 59.834 58.100 0.008 0.000 1.148 749 Y CB -0.192 38.291 38.460 0.039 0.000 0.981 749 Y HN -0.000 nan 8.280 nan 0.000 0.507 750 M N 0.617 120.084 119.600 -0.220 0.000 2.080 750 M HA -0.216 4.263 4.480 -0.003 0.000 0.260 750 M C 2.018 178.154 176.300 -0.273 0.000 1.068 750 M CA 1.820 56.953 55.300 -0.279 0.000 1.109 750 M CB -1.302 31.275 32.600 -0.038 0.000 1.342 750 M HN 0.417 nan 8.290 nan 0.000 0.405 751 E N 0.028 120.101 120.200 -0.212 0.000 2.051 751 E HA -0.176 4.172 4.350 -0.003 0.000 0.192 751 E C 1.874 178.375 176.600 -0.165 0.000 0.991 751 E CA 1.076 57.376 56.400 -0.166 0.000 0.799 751 E CB -0.162 29.455 29.700 -0.139 0.000 0.748 751 E HN 0.473 nan 8.360 nan 0.000 0.449 752 N N 0.810 119.406 118.700 -0.174 0.000 2.188 752 N HA -0.135 4.604 4.740 -0.003 0.000 0.184 752 N C 1.769 177.160 175.510 -0.198 0.000 1.018 752 N CA 0.619 53.580 53.050 -0.148 0.000 0.858 752 N CB -0.178 38.255 38.487 -0.091 0.000 0.989 752 N HN 0.102 nan 8.380 nan 0.000 0.426 753 I N 0.442 120.802 120.570 -0.351 0.000 2.315 753 I HA -0.133 4.035 4.170 -0.003 0.000 0.248 753 I C 1.801 177.787 176.117 -0.217 0.000 1.117 753 I CA 0.740 61.838 61.300 -0.336 0.000 1.404 753 I CB -0.171 37.460 38.000 -0.616 0.000 1.071 753 I HN -0.147 nan 8.210 nan 0.000 0.419 754 V N 0.321 120.115 119.914 -0.201 0.000 2.358 754 V HA -0.316 3.802 4.120 -0.003 0.000 0.246 754 V C 2.471 178.499 176.094 -0.109 0.000 1.047 754 V CA 2.186 64.408 62.300 -0.131 0.000 1.035 754 V CB -0.794 30.964 31.823 -0.108 0.000 0.658 754 V HN 0.565 nan 8.190 nan 0.000 0.452 755 Q N -0.087 119.646 119.800 -0.110 0.000 2.084 755 Q HA -0.282 4.056 4.340 -0.003 0.000 0.202 755 Q C 2.338 178.280 176.000 -0.097 0.000 0.978 755 Q CA 2.219 57.969 55.803 -0.089 0.000 0.844 755 Q CB -0.151 28.538 28.738 -0.080 0.000 0.898 755 Q HN 0.758 nan 8.270 nan 0.000 0.426 756 E N -0.514 119.616 120.200 -0.117 0.000 2.077 756 E HA -0.200 4.148 4.350 -0.003 0.000 0.193 756 E C 1.814 178.310 176.600 -0.173 0.000 0.989 756 E CA 0.923 57.240 56.400 -0.139 0.000 0.800 756 E CB -0.142 29.475 29.700 -0.138 0.000 0.746 756 E HN 0.473 nan 8.360 nan 0.000 0.452 757 A N 1.560 124.289 122.820 -0.151 0.000 1.940 757 A HA -0.227 4.091 4.320 -0.003 0.000 0.219 757 A C 2.113 179.635 177.584 -0.105 0.000 1.176 757 A CA 1.776 53.729 52.037 -0.140 0.000 0.631 757 A CB -0.463 18.480 19.000 -0.095 0.000 0.814 757 A HN 0.200 nan 8.150 nan 0.000 0.446 758 K N -0.933 119.417 120.400 -0.084 0.000 2.167 758 K HA -0.127 4.192 4.320 -0.003 0.000 0.203 758 K C 2.253 178.819 176.600 -0.056 0.000 1.052 758 K CA 1.196 57.450 56.287 -0.054 0.000 0.956 758 K CB -0.128 32.345 32.500 -0.046 0.000 0.735 758 K HN 0.531 nan 8.250 nan 0.000 0.451 759 Q N 1.163 120.915 119.800 -0.081 0.000 2.049 759 Q HA -0.115 4.223 4.340 -0.003 0.000 0.198 759 Q C 1.395 177.341 176.000 -0.089 0.000 0.971 759 Q CA 1.547 57.305 55.803 -0.074 0.000 0.833 759 Q CB 0.212 28.902 28.738 -0.080 0.000 0.896 759 Q HN 0.260 nan 8.270 nan 0.000 0.434 760 K N -1.512 118.781 120.400 -0.179 0.000 2.211 760 K HA 0.086 4.405 4.320 -0.003 0.000 0.201 760 K C 1.074 177.599 176.600 -0.125 0.000 1.052 760 K CA 0.689 56.819 56.287 -0.261 0.000 0.973 760 K CB 0.449 32.533 32.500 -0.692 0.000 0.766 760 K HN 0.430 nan 8.250 nan 0.000 0.466 761 G N 0.844 109.588 108.800 -0.094 0.000 2.179 761 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.220 761 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.220 761 G C -0.197 174.828 174.900 0.208 0.000 0.990 761 G CA 0.426 45.597 45.100 0.118 0.000 0.646 761 G HN 0.375 nan 8.290 nan 0.000 0.517 762 Y N -2.012 118.269 120.300 -0.031 0.000 2.689 762 Y HA 0.743 5.292 4.550 -0.002 0.000 0.333 762 Y C -0.372 175.451 175.900 -0.129 0.000 1.208 762 Y CA -1.236 56.767 58.100 -0.162 0.000 1.055 762 Y CB 0.888 39.048 38.460 -0.501 0.000 1.304 762 Y HN 0.995 nan 8.280 nan 0.000 0.455 763 V N -0.905 119.026 119.914 0.029 0.000 3.074 763 V HA 1.007 5.125 4.120 -0.003 0.000 0.314 763 V C -0.457 175.707 176.094 0.117 0.000 1.117 763 V CA -0.219 62.085 62.300 0.007 0.000 1.014 763 V CB 1.296 33.116 31.823 -0.004 0.000 1.057 763 V HN 1.396 nan 8.190 nan 0.000 0.438 764 T N -0.947 113.671 114.554 0.106 0.000 2.887 764 T HA 0.832 5.181 4.350 -0.003 0.000 0.292 764 T C -0.037 174.710 174.700 0.077 0.000 1.087 764 T CA -0.027 62.139 62.100 0.109 0.000 1.009 764 T CB 1.719 70.691 68.868 0.173 0.000 1.203 764 T HN 1.505 nan 8.240 nan 0.000 0.518 765 T N -0.903 113.680 114.554 0.049 0.000 2.938 765 T HA 0.512 4.860 4.350 -0.003 0.000 0.285 765 T C 1.226 175.910 174.700 -0.025 0.000 1.028 765 T CA -0.831 61.279 62.100 0.016 0.000 1.005 765 T CB 1.048 69.911 68.868 -0.007 0.000 1.157 765 T HN 0.497 nan 8.240 nan 0.000 0.550 766 L N 0.295 121.485 121.223 -0.055 0.000 2.021 766 L HA 0.025 4.363 4.340 -0.003 0.000 0.215 766 L C 1.846 178.550 176.870 -0.277 0.000 1.074 766 L CA 1.829 56.602 54.840 -0.112 0.000 0.760 766 L CB -0.783 41.212 42.059 -0.107 0.000 0.889 766 L HN 0.706 nan 8.230 nan 0.000 0.433 767 L N -0.815 120.258 121.223 -0.250 0.000 2.688 767 L HA 0.119 4.457 4.340 -0.003 0.000 0.234 767 L C 0.185 176.861 176.870 -0.322 0.000 1.192 767 L CA -0.121 54.512 54.840 -0.345 0.000 0.984 767 L CB -0.570 41.398 42.059 -0.150 0.000 1.232 767 L HN 0.442 nan 8.230 nan 0.000 0.465 768 H N -1.580 117.492 119.070 0.003 0.000 3.132 768 H HA -0.151 4.403 4.556 -0.003 0.000 0.237 768 H C 0.886 176.196 175.328 -0.030 0.000 1.189 768 H CA 0.403 56.449 56.048 -0.003 0.000 1.129 768 H CB -1.208 28.552 29.762 -0.003 0.000 1.225 768 H HN 0.427 nan 8.280 nan 0.000 0.323 769 R N 1.794 122.316 120.500 0.036 0.000 2.594 769 R HA 0.342 4.680 4.340 -0.003 0.000 0.272 769 R C 0.712 176.986 176.300 -0.044 0.000 1.074 769 R CA -0.092 55.995 56.100 -0.022 0.000 1.105 769 R CB 0.749 31.029 30.300 -0.034 0.000 1.008 769 R HN 0.464 nan 8.270 nan 0.000 0.472 770 R N 2.155 122.581 120.500 -0.124 0.000 2.867 770 R HA 0.523 4.861 4.340 -0.003 0.000 0.268 770 R C -1.214 174.956 176.300 -0.216 0.000 1.014 770 R CA -1.118 54.875 56.100 -0.179 0.000 0.946 770 R CB 1.662 31.730 30.300 -0.387 0.000 1.208 770 R HN 0.537 nan 8.270 nan 0.000 0.477 771 R N 2.018 122.397 120.500 -0.201 0.000 2.510 771 R HA 0.253 4.592 4.340 -0.003 0.000 0.294 771 R C -1.563 174.655 176.300 -0.137 0.000 1.056 771 R CA -0.627 55.390 56.100 -0.139 0.000 0.918 771 R CB 1.231 31.498 30.300 -0.055 0.000 1.187 771 R HN 0.698 nan 8.270 nan 0.000 0.437 772 Y N 4.251 124.575 120.300 0.040 0.000 2.359 772 Y HA 0.232 4.780 4.550 -0.002 0.000 0.330 772 Y C 0.454 176.370 175.900 0.027 0.000 1.143 772 Y CA -0.180 57.964 58.100 0.073 0.000 1.318 772 Y CB 1.064 39.546 38.460 0.036 0.000 1.234 772 Y HN 0.389 nan 8.280 nan 0.000 0.522 773 L N 6.586 127.908 121.223 0.165 0.000 2.556 773 L HA 0.244 4.582 4.340 -0.003 0.000 0.243 773 L C -1.670 175.234 176.870 0.057 0.000 1.331 773 L CA -1.411 53.465 54.840 0.060 0.000 0.927 773 L CB 0.999 43.060 42.059 0.004 0.000 1.219 773 L HN 0.522 nan 8.230 nan 0.000 0.490 774 P HA -0.171 nan 4.420 nan 0.000 0.218 774 P C 0.506 177.817 177.300 0.019 0.000 1.148 774 P CA 1.170 64.297 63.100 0.045 0.000 0.822 774 P CB 0.438 32.158 31.700 0.035 0.000 0.784 775 D N -0.356 120.046 120.400 0.004 0.000 2.350 775 D HA -0.089 4.549 4.640 -0.003 0.000 0.216 775 D C 1.786 178.081 176.300 -0.009 0.000 0.968 775 D CA 0.326 54.324 54.000 -0.003 0.000 0.894 775 D CB -0.827 39.964 40.800 -0.014 0.000 0.909 775 D HN 0.149 nan 8.370 nan 0.000 0.520 776 I N 0.848 121.410 120.570 -0.013 0.000 2.530 776 I HA -0.230 3.938 4.170 -0.003 0.000 0.257 776 I C 1.903 178.010 176.117 -0.017 0.000 1.179 776 I CA 1.351 62.638 61.300 -0.022 0.000 1.440 776 I CB -0.134 37.852 38.000 -0.023 0.000 1.087 776 I HN 0.026 nan 8.210 nan 0.000 0.440 777 T N -3.553 110.998 114.554 -0.005 0.000 3.069 777 T HA 0.172 4.520 4.350 -0.003 0.000 0.252 777 T C 1.033 175.736 174.700 0.005 0.000 1.053 777 T CA 0.250 62.349 62.100 -0.001 0.000 0.964 777 T CB -0.471 68.399 68.868 0.004 0.000 1.005 777 T HN 0.237 nan 8.240 nan 0.000 0.532 778 S N 1.092 116.796 115.700 0.006 0.000 2.558 778 S HA 0.128 4.597 4.470 -0.003 0.000 0.293 778 S C 1.014 175.627 174.600 0.022 0.000 1.292 778 S CA -0.437 57.773 58.200 0.015 0.000 1.063 778 S CB 0.452 63.663 63.200 0.018 0.000 0.831 778 S HN 0.381 nan 8.310 nan 0.000 0.499 779 R N 2.558 123.077 120.500 0.032 0.000 2.320 779 R HA 0.236 4.575 4.340 -0.003 0.000 0.211 779 R C 0.332 176.671 176.300 0.066 0.000 0.931 779 R CA 0.043 56.169 56.100 0.044 0.000 1.071 779 R CB -0.212 30.111 30.300 0.038 0.000 1.025 779 R HN 0.532 nan 8.270 nan 0.000 0.495 780 N N 0.518 119.257 118.700 0.064 0.000 2.462 780 N HA -0.048 4.690 4.740 -0.003 0.000 0.242 780 N C 0.435 176.013 175.510 0.112 0.000 1.010 780 N CA -0.102 53.004 53.050 0.092 0.000 0.939 780 N CB 0.381 38.911 38.487 0.073 0.000 1.127 780 N HN 0.003 nan 8.380 nan 0.000 0.509 781 F N 5.434 125.397 119.950 0.022 0.000 2.085 781 F HA -0.329 4.196 4.527 -0.003 0.000 0.299 781 F C 1.537 177.359 175.800 0.037 0.000 1.096 781 F CA 2.061 60.075 58.000 0.024 0.000 1.227 781 F CB -0.099 38.906 39.000 0.009 0.000 0.983 781 F HN 0.619 nan 8.300 nan 0.000 0.482 782 N N -0.468 118.340 118.700 0.181 0.000 2.058 782 N HA -0.185 4.553 4.740 -0.003 0.000 0.191 782 N C 1.811 177.340 175.510 0.033 0.000 1.037 782 N CA 1.567 54.672 53.050 0.092 0.000 0.848 782 N CB -0.323 38.247 38.487 0.139 0.000 1.021 782 N HN 0.154 nan 8.380 nan 0.000 0.422 783 V N 1.391 121.343 119.914 0.064 0.000 2.332 783 V HA -0.239 3.880 4.120 -0.003 0.000 0.248 783 V C 2.354 178.474 176.094 0.044 0.000 1.055 783 V CA 1.577 63.928 62.300 0.086 0.000 1.038 783 V CB -0.553 31.312 31.823 0.070 0.000 0.651 783 V HN 0.310 nan 8.190 nan 0.000 0.450 784 R N -0.040 120.441 120.500 -0.031 0.000 2.081 784 R HA -0.143 4.196 4.340 -0.003 0.000 0.235 784 R C 2.473 178.711 176.300 -0.104 0.000 1.131 784 R CA 1.806 57.864 56.100 -0.070 0.000 0.960 784 R CB -0.279 29.963 30.300 -0.097 0.000 0.856 784 R HN 0.495 nan 8.270 nan 0.000 0.436 785 S N 0.303 115.875 115.700 -0.214 0.000 2.382 785 S HA -0.143 4.326 4.470 -0.003 0.000 0.228 785 S C 1.440 176.072 174.600 0.052 0.000 1.027 785 S CA 1.249 59.330 58.200 -0.199 0.000 0.991 785 S CB -0.349 62.602 63.200 -0.414 0.000 0.823 785 S HN 0.412 nan 8.310 nan 0.000 0.469 786 F N 1.967 121.868 119.950 -0.081 0.000 2.134 786 F HA -0.182 4.344 4.527 -0.002 0.000 0.299 786 F C 2.460 178.252 175.800 -0.013 0.000 1.097 786 F CA 0.706 58.694 58.000 -0.021 0.000 1.264 786 F CB -0.229 38.770 39.000 -0.002 0.000 1.001 786 F HN 0.263 nan 8.300 nan 0.000 0.479 787 A N 0.298 123.139 122.820 0.033 0.000 1.933 787 A HA -0.218 4.100 4.320 -0.003 0.000 0.218 787 A C 1.915 179.480 177.584 -0.032 0.000 1.175 787 A CA 1.811 53.797 52.037 -0.084 0.000 0.628 787 A CB -0.767 18.195 19.000 -0.063 0.000 0.814 787 A HN 0.541 nan 8.150 nan 0.000 0.444 788 E N -0.548 119.650 120.200 -0.004 0.000 2.106 788 E HA -0.163 4.186 4.350 -0.003 0.000 0.192 788 E C 2.315 178.936 176.600 0.035 0.000 0.984 788 E CA 0.907 57.302 56.400 -0.008 0.000 0.806 788 E CB -0.153 29.530 29.700 -0.029 0.000 0.750 788 E HN 0.525 nan 8.360 nan 0.000 0.458 789 R N 0.154 120.715 120.500 0.101 0.000 2.092 789 R HA -0.036 4.302 4.340 -0.003 0.000 0.231 789 R C 2.370 178.750 176.300 0.135 0.000 1.119 789 R CA 1.155 57.348 56.100 0.155 0.000 0.970 789 R CB -0.174 30.275 30.300 0.248 0.000 0.864 789 R HN 0.213 nan 8.270 nan 0.000 0.440 790 M N -0.013 119.635 119.600 0.079 0.000 2.159 790 M HA -0.123 4.355 4.480 -0.003 0.000 0.263 790 M C 2.509 178.823 176.300 0.023 0.000 1.063 790 M CA 1.676 56.985 55.300 0.015 0.000 1.110 790 M CB -0.303 32.219 32.600 -0.129 0.000 1.374 790 M HN 0.216 nan 8.290 nan 0.000 0.411 791 A N 0.285 123.106 122.820 0.002 0.000 1.933 791 A HA -0.172 4.147 4.320 -0.003 0.000 0.218 791 A C 2.111 179.704 177.584 0.016 0.000 1.175 791 A CA 1.643 53.673 52.037 -0.011 0.000 0.628 791 A CB -0.567 18.403 19.000 -0.049 0.000 0.814 791 A HN 0.471 nan 8.150 nan 0.000 0.444 792 M N -0.811 118.813 119.600 0.041 0.000 2.156 792 M HA -0.098 4.380 4.480 -0.003 0.000 0.264 792 M C 2.258 178.685 176.300 0.212 0.000 1.067 792 M CA 1.590 56.953 55.300 0.104 0.000 1.131 792 M CB -0.434 32.236 32.600 0.116 0.000 1.368 792 M HN 0.633 nan 8.290 nan 0.000 0.416 793 N N -0.161 118.641 118.700 0.170 0.000 2.207 793 N HA -0.115 4.623 4.740 -0.003 0.000 0.182 793 N C 1.411 177.004 175.510 0.139 0.000 1.020 793 N CA 1.685 54.842 53.050 0.178 0.000 0.858 793 N CB 0.006 38.609 38.487 0.193 0.000 0.991 793 N HN 0.196 nan 8.380 nan 0.000 0.427 794 T N 1.682 116.298 114.554 0.102 0.000 2.699 794 T HA -0.070 4.279 4.350 -0.003 0.000 0.268 794 T C -0.995 173.751 174.700 0.075 0.000 1.036 794 T CA 1.425 63.568 62.100 0.072 0.000 1.147 794 T CB -1.030 67.862 68.868 0.039 0.000 0.862 794 T HN 0.404 nan 8.240 nan 0.000 0.446 795 P HA 0.082 nan 4.420 nan 0.000 0.220 795 P C 1.226 178.564 177.300 0.063 0.000 1.148 795 P CA 0.777 63.937 63.100 0.099 0.000 0.803 795 P CB -0.098 31.710 31.700 0.180 0.000 0.782 796 I N -1.108 119.507 120.570 0.076 0.000 2.260 796 I HA -0.178 3.990 4.170 -0.003 0.000 0.237 796 I C 2.662 178.798 176.117 0.031 0.000 1.075 796 I CA 1.176 62.496 61.300 0.033 0.000 1.376 796 I CB -0.682 37.351 38.000 0.055 0.000 1.107 796 I HN -0.097 nan 8.210 nan 0.000 0.420 797 Q N 1.074 120.914 119.800 0.067 0.000 2.084 797 Q HA -0.174 4.164 4.340 -0.003 0.000 0.202 797 Q C 2.177 178.201 176.000 0.040 0.000 0.978 797 Q CA 1.991 57.832 55.803 0.064 0.000 0.844 797 Q CB -0.267 28.520 28.738 0.082 0.000 0.898 797 Q HN 0.578 nan 8.270 nan 0.000 0.426 798 G N -0.449 108.374 108.800 0.038 0.000 2.418 798 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.217 798 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.217 798 G C 1.469 176.369 174.900 0.001 0.000 1.158 798 G CA 0.893 46.008 45.100 0.025 0.000 0.771 798 G HN 0.336 nan 8.290 nan 0.000 0.545 799 S N 0.848 116.540 115.700 -0.014 0.000 2.402 799 S HA 0.085 4.553 4.470 -0.003 0.000 0.229 799 S C 2.708 177.258 174.600 -0.084 0.000 1.021 799 S CA 0.970 59.140 58.200 -0.051 0.000 0.974 799 S CB -0.202 62.966 63.200 -0.055 0.000 0.800 799 S HN 0.568 nan 8.310 nan 0.000 0.484 800 A N 1.415 124.189 122.820 -0.075 0.000 1.930 800 A HA 0.183 4.502 4.320 -0.003 0.000 0.217 800 A C 2.294 179.833 177.584 -0.075 0.000 1.175 800 A CA 1.513 53.481 52.037 -0.116 0.000 0.627 800 A CB -0.845 18.111 19.000 -0.073 0.000 0.815 800 A HN 0.498 nan 8.150 nan 0.000 0.443 801 A N 0.047 122.860 122.820 -0.011 0.000 1.929 801 A HA -0.114 4.204 4.320 -0.003 0.000 0.216 801 A C 1.745 179.332 177.584 0.006 0.000 1.176 801 A CA 1.697 53.751 52.037 0.028 0.000 0.628 801 A CB -0.479 18.561 19.000 0.066 0.000 0.816 801 A HN 0.431 nan 8.150 nan 0.000 0.444 802 D N 0.365 120.753 120.400 -0.019 0.000 2.104 802 D HA -0.144 4.494 4.640 -0.003 0.000 0.194 802 D C 1.866 178.139 176.300 -0.046 0.000 0.994 802 D CA 1.324 55.306 54.000 -0.030 0.000 0.830 802 D CB -0.406 40.361 40.800 -0.055 0.000 0.959 802 D HN 0.522 nan 8.370 nan 0.000 0.452 803 I N 0.737 121.255 120.570 -0.087 0.000 2.163 803 I HA -0.227 3.941 4.170 -0.003 0.000 0.243 803 I C 2.576 178.675 176.117 -0.030 0.000 1.085 803 I CA 0.782 62.018 61.300 -0.108 0.000 1.347 803 I CB -0.153 37.703 38.000 -0.241 0.000 1.044 803 I HN -0.027 nan 8.210 nan 0.000 0.408 804 I N 0.722 121.287 120.570 -0.008 0.000 2.394 804 I HA -0.266 3.902 4.170 -0.003 0.000 0.251 804 I C 2.430 178.591 176.117 0.073 0.000 1.136 804 I CA 1.443 62.825 61.300 0.137 0.000 1.425 804 I CB -0.088 38.025 38.000 0.188 0.000 1.079 804 I HN 0.152 nan 8.210 nan 0.000 0.425 805 K N 0.570 120.987 120.400 0.028 0.000 2.057 805 K HA -0.237 4.082 4.320 -0.003 0.000 0.206 805 K C 2.158 178.759 176.600 0.002 0.000 1.050 805 K CA 1.435 57.725 56.287 0.005 0.000 0.935 805 K CB -0.116 32.387 32.500 0.004 0.000 0.715 805 K HN 0.232 nan 8.250 nan 0.000 0.439 806 K N 0.839 121.241 120.400 0.004 0.000 2.097 806 K HA -0.084 4.234 4.320 -0.003 0.000 0.205 806 K C 2.062 178.668 176.600 0.010 0.000 1.050 806 K CA 1.084 57.370 56.287 -0.001 0.000 0.938 806 K CB -0.049 32.444 32.500 -0.012 0.000 0.718 806 K HN 0.106 nan 8.250 nan 0.000 0.442 807 A N 1.146 123.990 122.820 0.041 0.000 1.933 807 A HA -0.174 4.144 4.320 -0.003 0.000 0.218 807 A C 2.097 179.690 177.584 0.015 0.000 1.175 807 A CA 1.682 53.750 52.037 0.051 0.000 0.628 807 A CB -0.465 18.615 19.000 0.134 0.000 0.814 807 A HN 0.351 nan 8.150 nan 0.000 0.444 808 M N -0.827 118.778 119.600 0.009 0.000 2.117 808 M HA -0.095 4.384 4.480 -0.003 0.000 0.262 808 M C 2.074 178.360 176.300 -0.023 0.000 1.065 808 M CA 1.547 56.837 55.300 -0.017 0.000 1.114 808 M CB -0.486 32.093 32.600 -0.035 0.000 1.361 808 M HN 0.399 nan 8.290 nan 0.000 0.408 809 I N 0.099 120.657 120.570 -0.020 0.000 2.202 809 I HA -0.298 3.870 4.170 -0.003 0.000 0.242 809 I C 1.887 177.990 176.117 -0.023 0.000 1.091 809 I CA 1.151 62.437 61.300 -0.023 0.000 1.368 809 I CB -0.554 37.434 38.000 -0.020 0.000 1.058 809 I HN 0.247 nan 8.210 nan 0.000 0.410 810 D N 0.695 121.084 120.400 -0.019 0.000 2.117 810 D HA -0.178 4.460 4.640 -0.003 0.000 0.197 810 D C 2.020 178.300 176.300 -0.034 0.000 0.987 810 D CA 1.133 55.118 54.000 -0.024 0.000 0.829 810 D CB -0.367 40.423 40.800 -0.018 0.000 0.961 810 D HN 0.166 nan 8.370 nan 0.000 0.460 811 L N 1.156 122.357 121.223 -0.036 0.000 2.046 811 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 811 L C 1.603 178.441 176.870 -0.053 0.000 1.077 811 L CA 1.710 56.518 54.840 -0.053 0.000 0.747 811 L CB -0.719 41.308 42.059 -0.054 0.000 0.896 811 L HN -0.128 nan 8.230 nan 0.000 0.432 812 N N -0.312 118.364 118.700 -0.039 0.000 2.166 812 N HA -0.095 4.644 4.740 -0.003 0.000 0.186 812 N C 1.794 177.283 175.510 -0.035 0.000 1.019 812 N CA 1.385 54.416 53.050 -0.032 0.000 0.856 812 N CB -0.317 38.156 38.487 -0.024 0.000 0.993 812 N HN 0.539 nan 8.380 nan 0.000 0.426 813 A N 0.560 123.359 122.820 -0.036 0.000 1.930 813 A HA -0.066 4.252 4.320 -0.003 0.000 0.217 813 A C 2.120 179.679 177.584 -0.043 0.000 1.175 813 A CA 1.030 53.046 52.037 -0.035 0.000 0.627 813 A CB -0.189 18.791 19.000 -0.032 0.000 0.815 813 A HN 0.087 nan 8.150 nan 0.000 0.443 814 R N -0.293 120.176 120.500 -0.052 0.000 2.092 814 R HA 0.042 4.381 4.340 -0.003 0.000 0.231 814 R C 2.027 178.283 176.300 -0.074 0.000 1.119 814 R CA 0.984 57.046 56.100 -0.064 0.000 0.970 814 R CB -1.022 29.233 30.300 -0.074 0.000 0.864 814 R HN 0.593 nan 8.270 nan 0.000 0.440 815 L N 0.600 121.777 121.223 -0.076 0.000 2.083 815 L HA -0.150 4.189 4.340 -0.003 0.000 0.209 815 L C 2.634 179.466 176.870 -0.064 0.000 1.083 815 L CA 1.379 56.169 54.840 -0.085 0.000 0.752 815 L CB -0.383 41.630 42.059 -0.077 0.000 0.899 815 L HN 0.157 nan 8.230 nan 0.000 0.433 816 K N 0.451 120.823 120.400 -0.047 0.000 2.025 816 K HA -0.172 4.146 4.320 -0.003 0.000 0.207 816 K C 1.935 178.511 176.600 -0.040 0.000 1.049 816 K CA 1.307 57.572 56.287 -0.036 0.000 0.933 816 K CB 0.054 32.537 32.500 -0.029 0.000 0.714 816 K HN 0.299 nan 8.250 nan 0.000 0.438 817 E N 0.341 120.515 120.200 -0.044 0.000 2.085 817 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 817 E C 1.689 178.260 176.600 -0.049 0.000 0.994 817 E CA 1.015 57.390 56.400 -0.043 0.000 0.801 817 E CB 0.057 29.731 29.700 -0.044 0.000 0.743 817 E HN 0.316 nan 8.360 nan 0.000 0.453 818 E N 0.303 120.466 120.200 -0.062 0.000 2.481 818 E HA -0.027 4.321 4.350 -0.003 0.000 0.195 818 E C 0.198 176.756 176.600 -0.070 0.000 1.047 818 E CA 0.144 56.501 56.400 -0.072 0.000 0.867 818 E CB 0.131 29.774 29.700 -0.094 0.000 0.858 818 E HN 0.063 nan 8.360 nan 0.000 0.513 819 R N -0.375 120.089 120.500 -0.059 0.000 3.641 819 R HA -0.164 4.174 4.340 -0.003 0.000 0.286 819 R C -0.312 175.948 176.300 -0.067 0.000 1.153 819 R CA 0.253 56.323 56.100 -0.050 0.000 0.775 819 R CB -2.564 27.711 30.300 -0.041 0.000 1.215 819 R HN 0.149 nan 8.270 nan 0.000 0.474 820 L N 0.244 121.413 121.223 -0.091 0.000 2.417 820 L HA 0.069 4.407 4.340 -0.003 0.000 0.268 820 L C 1.760 178.560 176.870 -0.117 0.000 1.158 820 L CA 0.066 54.826 54.840 -0.134 0.000 0.819 820 L CB 0.717 42.669 42.059 -0.177 0.000 1.112 820 L HN 0.273 nan 8.230 nan 0.000 0.458 821 Q N 1.814 121.515 119.800 -0.164 0.000 2.432 821 Q HA 0.125 4.463 4.340 -0.003 0.000 0.205 821 Q C 0.551 176.427 176.000 -0.207 0.000 0.945 821 Q CA -0.055 55.681 55.803 -0.111 0.000 0.924 821 Q CB 0.282 28.953 28.738 -0.111 0.000 1.016 821 Q HN 0.770 nan 8.270 nan 0.000 0.503 822 A N 2.327 124.945 122.820 -0.336 0.000 2.531 822 A HA 0.092 4.411 4.320 -0.003 0.000 0.236 822 A C -0.143 177.339 177.584 -0.170 0.000 1.062 822 A CA 0.205 52.009 52.037 -0.389 0.000 0.760 822 A CB -0.106 18.669 19.000 -0.375 0.000 0.995 822 A HN 0.429 nan 8.150 nan 0.000 0.501 823 H N 0.001 119.051 119.070 -0.033 0.000 3.037 823 H HA 0.530 5.085 4.556 -0.003 0.000 0.355 823 H C -1.412 173.922 175.328 0.010 0.000 1.263 823 H CA -1.183 54.868 56.048 0.005 0.000 1.129 823 H CB 0.649 30.448 29.762 0.061 0.000 1.861 823 H HN 0.495 nan 8.280 nan 0.000 0.546 824 L N 1.868 123.212 121.223 0.202 0.000 2.461 824 L HA 0.021 4.359 4.340 -0.003 0.000 0.272 824 L C 0.874 177.844 176.870 0.166 0.000 1.197 824 L CA -0.084 54.827 54.840 0.119 0.000 0.836 824 L CB 0.593 42.675 42.059 0.039 0.000 1.105 824 L HN 0.590 nan 8.230 nan 0.000 0.477 825 L N 3.005 124.290 121.223 0.103 0.000 2.641 825 L HA 0.352 4.691 4.340 -0.003 0.000 0.207 825 L C -0.096 176.823 176.870 0.082 0.000 1.049 825 L CA 0.165 55.058 54.840 0.088 0.000 0.866 825 L CB 0.496 42.578 42.059 0.037 0.000 1.264 825 L HN 0.415 nan 8.230 nan 0.000 0.483 826 L N -0.660 120.569 121.223 0.010 0.000 2.409 826 L HA 0.491 4.830 4.340 -0.003 0.000 0.255 826 L C -1.139 175.713 176.870 -0.031 0.000 1.027 826 L CA -0.553 54.324 54.840 0.062 0.000 0.834 826 L CB 2.313 44.348 42.059 -0.039 0.000 1.426 826 L HN -0.086 nan 8.230 nan 0.000 0.411 827 Q N 1.288 121.059 119.800 -0.049 0.000 2.304 827 Q HA 0.474 4.813 4.340 -0.003 0.000 0.270 827 Q C -1.868 174.103 176.000 -0.048 0.000 1.035 827 Q CA -0.406 55.342 55.803 -0.093 0.000 0.781 827 Q CB 2.773 31.372 28.738 -0.232 0.000 1.261 827 Q HN 0.511 nan 8.270 nan 0.000 0.444 828 V N 6.417 126.312 119.914 -0.031 0.000 2.454 828 V HA 0.228 4.346 4.120 -0.003 0.000 0.255 828 V C 0.285 176.315 176.094 -0.106 0.000 1.009 828 V CA -0.301 61.922 62.300 -0.128 0.000 1.149 828 V CB -0.220 31.654 31.823 0.085 0.000 1.418 828 V HN 0.928 nan 8.190 nan 0.000 0.567 829 H N 1.627 120.779 119.070 0.137 0.000 5.008 829 H HA -0.219 4.335 4.556 -0.003 0.000 0.066 829 H C 1.297 176.708 175.328 0.137 0.000 0.566 829 H CA 2.262 58.386 56.048 0.126 0.000 1.018 829 H CB -0.850 28.991 29.762 0.132 0.000 0.468 829 H HN 0.819 nan 8.280 nan 0.000 0.767 830 D N 1.497 122.062 120.400 0.275 0.000 2.556 830 D HA 0.134 4.772 4.640 -0.003 0.000 0.237 830 D C 0.357 176.822 176.300 0.276 0.000 1.296 830 D CA 0.488 54.664 54.000 0.292 0.000 0.807 830 D CB 0.649 41.606 40.800 0.262 0.000 1.084 830 D HN 0.738 nan 8.370 nan 0.000 0.510 831 E N 0.251 120.563 120.200 0.186 0.000 2.367 831 E HA 0.581 4.929 4.350 -0.003 0.000 0.273 831 E C -1.249 175.401 176.600 0.084 0.000 0.903 831 E CA -1.060 55.416 56.400 0.126 0.000 0.764 831 E CB 2.110 31.899 29.700 0.148 0.000 1.252 831 E HN -0.045 nan 8.360 nan 0.000 0.446 832 L N 2.369 123.626 121.223 0.057 0.000 2.341 832 L HA 0.504 4.842 4.340 -0.003 0.000 0.278 832 L C -0.761 176.145 176.870 0.059 0.000 1.005 832 L CA -1.275 53.588 54.840 0.039 0.000 0.818 832 L CB 1.583 43.657 42.059 0.024 0.000 1.259 832 L HN 0.541 nan 8.230 nan 0.000 0.418 833 I N 4.478 125.054 120.570 0.009 0.000 2.362 833 I HA 0.501 4.669 4.170 -0.003 0.000 0.289 833 I C -0.244 175.871 176.117 -0.003 0.000 0.994 833 I CA -0.392 60.884 61.300 -0.040 0.000 1.158 833 I CB 1.520 39.352 38.000 -0.280 0.000 1.315 833 I HN 0.391 nan 8.210 nan 0.000 0.451 834 L N 5.566 126.833 121.223 0.073 0.000 2.257 834 L HA 0.634 4.973 4.340 -0.003 0.000 0.257 834 L C -0.063 176.844 176.870 0.062 0.000 1.033 834 L CA -0.585 54.292 54.840 0.062 0.000 0.835 834 L CB 1.570 43.643 42.059 0.023 0.000 1.398 834 L HN 0.667 nan 8.230 nan 0.000 0.429 835 E N 0.141 120.340 120.200 -0.003 0.000 2.356 835 E HA 0.921 5.269 4.350 -0.003 0.000 0.275 835 E C -1.559 174.917 176.600 -0.208 0.000 0.904 835 E CA -1.054 55.366 56.400 0.033 0.000 0.757 835 E CB 2.574 32.391 29.700 0.194 0.000 1.232 835 E HN 0.755 nan 8.360 nan 0.000 0.442 836 A N 2.194 124.814 122.820 -0.332 0.000 2.566 836 A HA 0.630 4.949 4.320 -0.003 0.000 0.290 836 A C -2.995 173.870 177.584 -1.197 0.000 1.071 836 A CA -1.376 50.053 52.037 -1.012 0.000 0.658 836 A CB 1.105 19.697 19.000 -0.679 0.000 1.285 836 A HN 0.503 nan 8.150 nan 0.000 0.427 837 P HA 0.134 nan 4.420 nan 0.000 0.269 837 P C 0.395 177.408 177.300 -0.479 0.000 1.209 837 P CA 0.016 62.498 63.100 -1.030 0.000 0.776 837 P CB 0.537 31.811 31.700 -0.710 0.000 0.876 838 K N 1.698 121.955 120.400 -0.238 0.000 2.209 838 K HA -0.188 4.130 4.320 -0.003 0.000 0.204 838 K C 0.766 177.261 176.600 -0.174 0.000 1.048 838 K CA 1.679 57.880 56.287 -0.143 0.000 0.940 838 K CB -0.399 32.086 32.500 -0.024 0.000 0.729 838 K HN 0.248 nan 8.250 nan 0.000 0.451 839 E N 1.415 121.508 120.200 -0.178 0.000 2.418 839 E HA -0.081 4.267 4.350 -0.003 0.000 0.197 839 E C 1.003 177.481 176.600 -0.203 0.000 1.026 839 E CA 0.892 57.199 56.400 -0.156 0.000 0.862 839 E CB 0.111 29.737 29.700 -0.125 0.000 0.799 839 E HN 0.508 nan 8.360 nan 0.000 0.518 840 E N -0.470 119.560 120.200 -0.283 0.000 2.472 840 E HA 0.058 4.406 4.350 -0.003 0.000 0.196 840 E C 1.308 177.695 176.600 -0.355 0.000 1.033 840 E CA -0.144 56.068 56.400 -0.315 0.000 0.886 840 E CB 0.156 29.627 29.700 -0.381 0.000 0.944 840 E HN 0.186 nan 8.360 nan 0.000 0.492 841 M N 0.883 120.261 119.600 -0.370 0.000 2.073 841 M HA -0.207 4.272 4.480 -0.003 0.000 0.258 841 M C 1.865 177.956 176.300 -0.348 0.000 1.070 841 M CA 1.724 56.742 55.300 -0.471 0.000 1.103 841 M CB -0.927 31.238 32.600 -0.726 0.000 1.321 841 M HN 0.138 nan 8.290 nan 0.000 0.405 842 E N -0.569 119.490 120.200 -0.235 0.000 2.085 842 E HA -0.189 4.159 4.350 -0.003 0.000 0.194 842 E C 2.236 178.737 176.600 -0.165 0.000 0.994 842 E CA 0.917 57.235 56.400 -0.137 0.000 0.801 842 E CB -0.176 29.474 29.700 -0.084 0.000 0.743 842 E HN 0.482 nan 8.360 nan 0.000 0.453 843 R N 0.131 120.507 120.500 -0.207 0.000 2.092 843 R HA -0.096 4.242 4.340 -0.003 0.000 0.231 843 R C 2.218 178.343 176.300 -0.292 0.000 1.119 843 R CA 0.630 56.601 56.100 -0.214 0.000 0.970 843 R CB -0.125 30.052 30.300 -0.205 0.000 0.864 843 R HN 0.104 nan 8.270 nan 0.000 0.440 844 L N 0.127 121.099 121.223 -0.417 0.000 2.093 844 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 844 L C 2.319 178.838 176.870 -0.585 0.000 1.085 844 L CA 1.295 55.739 54.840 -0.659 0.000 0.755 844 L CB -0.788 40.603 42.059 -1.114 0.000 0.904 844 L HN 0.214 nan 8.230 nan 0.000 0.435 845 C N -0.843 118.253 119.300 -0.338 0.000 2.411 845 C HA -0.178 4.281 4.460 -0.003 0.000 0.279 845 C C 2.866 177.588 174.990 -0.447 0.000 1.288 845 C CA 0.809 59.628 59.018 -0.332 0.000 1.764 845 C CB -0.877 26.829 27.740 -0.056 0.000 1.974 845 C HN 0.470 nan 8.230 nan 0.000 0.498 846 R N -0.843 119.493 120.500 -0.273 0.000 2.105 846 R HA 0.091 4.429 4.340 -0.003 0.000 0.214 846 R C 2.047 178.230 176.300 -0.196 0.000 1.091 846 R CA 0.458 56.440 56.100 -0.197 0.000 1.007 846 R CB -0.435 29.789 30.300 -0.127 0.000 0.912 846 R HN 0.336 nan 8.270 nan 0.000 0.450 847 L N 0.786 121.874 121.223 -0.226 0.000 2.005 847 L HA -0.102 4.236 4.340 -0.003 0.000 0.207 847 L C 2.009 178.761 176.870 -0.197 0.000 1.072 847 L CA 1.591 56.310 54.840 -0.201 0.000 0.744 847 L CB -0.359 41.568 42.059 -0.221 0.000 0.895 847 L HN -0.108 nan 8.230 nan 0.000 0.433 848 V N 0.529 120.288 119.914 -0.257 0.000 2.255 848 V HA -0.217 3.901 4.120 -0.003 0.000 0.247 848 V C -0.059 175.966 176.094 -0.116 0.000 1.051 848 V CA 2.429 64.623 62.300 -0.177 0.000 1.018 848 V CB -1.975 29.761 31.823 -0.145 0.000 0.641 848 V HN 0.368 nan 8.190 nan 0.000 0.445 849 P HA -0.162 nan 4.420 nan 0.000 0.215 849 P C 1.644 178.901 177.300 -0.071 0.000 1.153 849 P CA 1.552 64.602 63.100 -0.084 0.000 0.853 849 P CB 0.065 31.726 31.700 -0.065 0.000 0.788 850 E N -0.059 120.095 120.200 -0.077 0.000 2.038 850 E HA -0.158 4.191 4.350 -0.003 0.000 0.195 850 E C 1.847 178.421 176.600 -0.044 0.000 1.000 850 E CA 1.469 57.837 56.400 -0.053 0.000 0.803 850 E CB -1.294 28.368 29.700 -0.063 0.000 0.750 850 E HN -0.101 nan 8.360 nan 0.000 0.448 851 V N 0.610 120.488 119.914 -0.060 0.000 2.332 851 V HA -0.302 3.816 4.120 -0.003 0.000 0.248 851 V C 2.522 178.606 176.094 -0.017 0.000 1.055 851 V CA 2.265 64.538 62.300 -0.044 0.000 1.038 851 V CB -0.525 31.262 31.823 -0.060 0.000 0.651 851 V HN 0.367 nan 8.190 nan 0.000 0.450 852 M N -0.750 118.826 119.600 -0.041 0.000 2.175 852 M HA -0.172 4.307 4.480 -0.003 0.000 0.264 852 M C 2.154 178.518 176.300 0.106 0.000 1.063 852 M CA 1.748 57.033 55.300 -0.024 0.000 1.119 852 M CB -0.417 32.006 32.600 -0.294 0.000 1.377 852 M HN 0.347 nan 8.290 nan 0.000 0.415 853 E N -0.252 119.974 120.200 0.044 0.000 2.274 853 E HA -0.136 4.212 4.350 -0.003 0.000 0.194 853 E C 1.547 178.183 176.600 0.061 0.000 0.996 853 E CA 0.637 57.090 56.400 0.089 0.000 0.840 853 E CB 0.166 29.889 29.700 0.039 0.000 0.772 853 E HN 0.441 nan 8.360 nan 0.000 0.491 854 Q N -0.745 119.075 119.800 0.033 0.000 2.247 854 Q HA 0.226 4.565 4.340 -0.003 0.000 0.204 854 Q C 1.604 177.608 176.000 0.007 0.000 0.872 854 Q CA 0.221 56.030 55.803 0.010 0.000 0.951 854 Q CB 0.834 29.570 28.738 -0.004 0.000 1.099 854 Q HN 0.181 nan 8.270 nan 0.000 0.501 855 A N 1.121 123.960 122.820 0.031 0.000 1.917 855 A HA -0.054 4.264 4.320 -0.003 0.000 0.219 855 A C 1.313 178.886 177.584 -0.018 0.000 1.182 855 A CA 1.903 53.952 52.037 0.018 0.000 0.633 855 A CB -0.185 18.851 19.000 0.059 0.000 0.819 855 A HN 0.244 nan 8.150 nan 0.000 0.448 856 V N -5.471 114.419 119.914 -0.040 0.000 3.159 856 V HA 0.720 4.838 4.120 -0.003 0.000 0.308 856 V C -0.648 175.395 176.094 -0.086 0.000 1.190 856 V CA -0.553 61.701 62.300 -0.077 0.000 1.037 856 V CB 1.674 33.422 31.823 -0.125 0.000 1.060 856 V HN 0.014 nan 8.190 nan 0.000 0.437 857 T N 3.839 118.336 114.554 -0.095 0.000 2.772 857 T HA 0.728 5.076 4.350 -0.003 0.000 0.288 857 T C -0.344 174.269 174.700 -0.146 0.000 0.994 857 T CA -0.187 61.862 62.100 -0.085 0.000 0.951 857 T CB 0.631 69.475 68.868 -0.040 0.000 0.933 857 T HN 0.632 nan 8.240 nan 0.000 0.447 858 L N 2.302 123.422 121.223 -0.171 0.000 2.298 858 L HA 0.567 4.906 4.340 -0.003 0.000 0.268 858 L C 1.642 178.527 176.870 0.024 0.000 1.010 858 L CA -1.210 53.472 54.840 -0.262 0.000 0.812 858 L CB 1.268 43.095 42.059 -0.386 0.000 1.331 858 L HN 0.510 nan 8.230 nan 0.000 0.450 859 R N -0.047 120.624 120.500 0.286 0.000 2.328 859 R HA 0.011 4.349 4.340 -0.003 0.000 0.207 859 R C -0.120 176.241 176.300 0.103 0.000 1.056 859 R CA 0.426 56.639 56.100 0.188 0.000 1.016 859 R CB -0.203 30.204 30.300 0.179 0.000 0.872 859 R HN 0.503 nan 8.270 nan 0.000 0.471 860 V N -2.785 117.169 119.914 0.067 0.000 3.040 860 V HA 0.571 4.689 4.120 -0.003 0.000 0.312 860 V C -2.810 173.276 176.094 -0.014 0.000 1.115 860 V CA -3.265 59.061 62.300 0.042 0.000 0.998 860 V CB 2.275 34.130 31.823 0.053 0.000 1.042 860 V HN -0.206 nan 8.190 nan 0.000 0.433 861 P HA 0.399 nan 4.420 nan 0.000 0.272 861 P C -1.153 176.115 177.300 -0.054 0.000 1.230 861 P CA -0.249 62.845 63.100 -0.011 0.000 0.788 861 P CB 0.397 32.109 31.700 0.021 0.000 0.949 862 L N 2.142 123.351 121.223 -0.024 0.000 2.307 862 L HA 0.464 4.802 4.340 -0.003 0.000 0.284 862 L C 0.131 177.036 176.870 0.058 0.000 1.023 862 L CA -0.326 54.515 54.840 0.001 0.000 0.810 862 L CB 0.924 43.013 42.059 0.050 0.000 1.231 862 L HN 0.244 nan 8.230 nan 0.000 0.423 863 K N 2.868 123.311 120.400 0.073 0.000 2.270 863 K HA 0.773 5.091 4.320 -0.003 0.000 0.255 863 K C -1.743 174.906 176.600 0.082 0.000 0.936 863 K CA -0.588 55.740 56.287 0.068 0.000 0.809 863 K CB 1.757 34.285 32.500 0.047 0.000 1.131 863 K HN 0.385 nan 8.250 nan 0.000 0.427 864 V N 3.828 123.762 119.914 0.032 0.000 2.531 864 V HA 0.264 4.383 4.120 -0.003 0.000 0.301 864 V C -0.816 175.298 176.094 0.033 0.000 1.034 864 V CA -0.992 61.293 62.300 -0.025 0.000 0.865 864 V CB 1.795 33.539 31.823 -0.132 0.000 0.995 864 V HN 0.838 nan 8.190 nan 0.000 0.424 865 D N 3.173 123.563 120.400 -0.017 0.000 2.277 865 D HA 0.650 5.289 4.640 -0.003 0.000 0.250 865 D C -0.912 175.292 176.300 -0.160 0.000 1.032 865 D CA 0.144 54.059 54.000 -0.142 0.000 0.947 865 D CB 2.244 42.960 40.800 -0.140 0.000 1.159 865 D HN 0.610 nan 8.370 nan 0.000 0.460 866 Y N -2.281 117.715 120.300 -0.505 0.000 2.581 866 Y HA 0.575 5.123 4.550 -0.003 0.000 0.337 866 Y C -1.079 174.237 175.900 -0.973 0.000 1.108 866 Y CA -0.939 56.798 58.100 -0.605 0.000 1.033 866 Y CB 1.466 39.692 38.460 -0.390 0.000 1.318 866 Y HN 0.307 nan 8.280 nan 0.000 0.459 867 H N 0.943 119.849 119.070 -0.273 0.000 3.017 867 H HA 0.506 5.061 4.556 -0.003 0.000 0.346 867 H C -1.774 173.422 175.328 -0.220 0.000 1.286 867 H CA -0.905 54.998 56.048 -0.241 0.000 1.120 867 H CB 2.766 32.397 29.762 -0.220 0.000 1.860 867 H HN 0.891 nan 8.280 nan 0.000 0.542 868 Y N -1.476 118.814 120.300 -0.018 0.000 2.609 868 Y HA 0.714 5.262 4.550 -0.003 0.000 0.336 868 Y C -0.474 175.476 175.900 0.084 0.000 1.129 868 Y CA -0.698 57.419 58.100 0.027 0.000 1.040 868 Y CB 1.669 40.212 38.460 0.138 0.000 1.310 868 Y HN 0.969 nan 8.280 nan 0.000 0.460 869 G N 0.060 109.026 108.800 0.277 0.000 2.489 869 G HA2 0.337 4.295 3.960 -0.003 0.000 0.305 869 G HA3 0.337 4.295 3.960 -0.003 0.000 0.305 869 G C -0.577 174.455 174.900 0.220 0.000 1.311 869 G CA -0.404 44.803 45.100 0.179 0.000 0.813 869 G HN 0.636 nan 8.290 nan 0.000 0.480 870 S N -0.872 114.935 115.700 0.179 0.000 2.419 870 S HA 0.119 4.588 4.470 -0.003 0.000 0.233 870 S C 1.306 176.023 174.600 0.194 0.000 1.016 870 S CA 1.840 60.145 58.200 0.175 0.000 0.974 870 S CB -0.304 62.980 63.200 0.140 0.000 0.786 870 S HN 1.335 nan 8.310 nan 0.000 0.492 871 T N -3.811 110.881 114.554 0.229 0.000 2.812 871 T HA 0.318 4.666 4.350 -0.003 0.000 0.294 871 T C 0.024 174.948 174.700 0.373 0.000 1.159 871 T CA -0.783 61.489 62.100 0.287 0.000 1.008 871 T CB 0.649 69.685 68.868 0.281 0.000 1.289 871 T HN 0.139 nan 8.240 nan 0.000 0.514 872 W N 0.525 121.948 121.300 0.206 0.000 2.338 872 W HA -0.130 4.528 4.660 -0.003 0.000 0.304 872 W C 1.927 178.519 176.519 0.122 0.000 1.212 872 W CA 1.264 58.699 57.345 0.151 0.000 1.264 872 W CB -1.179 28.362 29.460 0.136 0.000 1.142 872 W HN 0.898 nan 8.180 nan 0.000 0.512 873 Y N 1.667 122.086 120.300 0.199 0.000 2.165 873 Y HA -0.268 4.280 4.550 -0.003 0.000 0.286 873 Y C 2.148 178.053 175.900 0.009 0.000 1.155 873 Y CA 2.674 60.778 58.100 0.007 0.000 1.164 873 Y CB -0.650 37.819 38.460 0.013 0.000 0.978 873 Y HN -0.125 nan 8.280 nan 0.000 0.513 874 D N 0.228 120.703 120.400 0.126 0.000 2.317 874 D HA 0.010 4.649 4.640 -0.003 0.000 0.211 874 D C 0.920 177.185 176.300 -0.058 0.000 0.966 874 D CA 0.944 54.940 54.000 -0.007 0.000 0.876 874 D CB -0.217 40.651 40.800 0.114 0.000 0.927 874 D HN 0.361 nan 8.370 nan 0.000 0.519 875 A N 1.852 124.697 122.820 0.043 0.000 3.029 875 A HA 0.118 4.437 4.320 -0.003 0.000 0.251 875 A C 0.652 178.199 177.584 -0.062 0.000 1.749 875 A CA -0.069 52.007 52.037 0.064 0.000 1.386 875 A CB -0.761 18.364 19.000 0.209 0.000 1.043 875 A HN 0.192 nan 8.150 nan 0.000 0.638 876 K N 0.000 120.231 120.400 -0.282 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 -0.654 0.000 0.838 876 K CB 0.000 32.188 32.500 -0.520 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543