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 1njz_1_A DATA FIRST_RESID 297 DATA SEQUENCE AKMAFTLADR VTEEMLADKA ALVVEVVEEN YHDAPIVGIA VVNEHGRFFL DATA SEQUENCE RPETALADPQ FVAWLGDETK KKSMFDSKRA AVALKWKGIE LCGVSFDLLL DATA SEQUENCE AAYLLDPAQG VDDVAAAAKM KQYEAVRPDE AVYGKGAKRA VPDEPVLAEH DATA SEQUENCE LVRKAAAIWE LERPFLDELR RNEQDRLLVE LEQPLSSILA EMEFAGVKVD DATA SEQUENCE TKRLEQMGKE LAEQLGTVEQ RIYELAGQEF NINSPKQLGV ILFEKLQLPV DATA SEQUENCE LKKTKTGYST SADVLEKLAP YHEIVENILH YRQLGKLQST YIEGLLKVVR DATA SEQUENCE PDTKKVHTIF NQALTQTGRL SSTEPNLQNI PIRLEEGRKI RQAFVPSESD DATA SEQUENCE WLIFAADYSQ IELRVLAHIA EDDNLMEAFR RDLDIHTKTA MDIFQVSEDE DATA SEQUENCE VTPNMRRQAK AVNFGIVYGI SDYGLAQNLN ISRKEAAEFI ERYFESFPGV DATA SEQUENCE KRYMENIVQE AKQKGYVTTL LHRRRYLPDI TSRNFNVRSF AERMAMNTPI DATA SEQUENCE QGSAADIIKK AMIDLNARLK EERLQAHLLL QVHDELILEA PKEEMERLCR DATA SEQUENCE LVPEVMEQAV TLRVPLKVDY HYGSTWYDAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 297 A HA 0.000 nan 4.320 nan 0.000 0.244 297 A C 0.000 177.586 177.584 0.004 0.000 1.274 297 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 297 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 298 K N 0.506 120.909 120.400 0.006 0.000 2.518 298 K HA 0.490 4.808 4.320 -0.003 0.000 0.276 298 K C 0.043 176.665 176.600 0.036 0.000 0.974 298 K CA 1.069 57.369 56.287 0.023 0.000 0.986 298 K CB -0.307 32.197 32.500 0.007 0.000 0.901 298 K HN 0.871 nan 8.250 nan 0.000 0.497 299 M N 2.166 121.816 119.600 0.084 0.000 2.209 299 M HA 0.541 5.019 4.480 -0.003 0.000 0.355 299 M C 0.222 176.609 176.300 0.145 0.000 1.171 299 M CA -0.477 54.889 55.300 0.109 0.000 1.069 299 M CB 1.472 34.153 32.600 0.134 0.000 1.622 299 M HN 0.803 nan 8.290 nan 0.000 0.459 300 A N 5.068 127.927 122.820 0.066 0.000 2.388 300 A HA 0.665 4.983 4.320 -0.003 0.000 0.257 300 A C -0.906 176.726 177.584 0.080 0.000 1.095 300 A CA -0.227 51.800 52.037 -0.016 0.000 0.791 300 A CB -0.151 18.819 19.000 -0.051 0.000 1.029 300 A HN 0.916 nan 8.150 nan 0.000 0.489 301 F N -1.276 118.615 119.950 -0.097 0.000 2.744 301 F HA 0.576 5.100 4.527 -0.005 0.000 0.311 301 F C -0.696 175.044 175.800 -0.100 0.000 1.144 301 F CA -0.783 57.133 58.000 -0.139 0.000 0.938 301 F CB 0.772 39.717 39.000 -0.092 0.000 1.292 301 F HN 0.303 nan 8.300 nan 0.000 0.444 302 T N 3.367 117.985 114.554 0.107 0.000 2.744 302 T HA 0.401 4.749 4.350 -0.003 0.000 0.291 302 T C -0.455 174.472 174.700 0.378 0.000 0.957 302 T CA -0.298 61.875 62.100 0.121 0.000 1.002 302 T CB 0.888 69.837 68.868 0.135 0.000 0.919 302 T HN 0.752 nan 8.240 nan 0.000 0.468 303 L N 4.150 125.539 121.223 0.276 0.000 2.358 303 L HA 0.555 4.893 4.340 -0.003 0.000 0.274 303 L C 0.504 177.526 176.870 0.253 0.000 1.136 303 L CA -0.585 54.499 54.840 0.407 0.000 0.970 303 L CB -0.290 41.949 42.059 0.300 0.000 1.314 303 L HN 0.701 nan 8.230 nan 0.000 0.427 304 A N 2.824 125.787 122.820 0.238 0.000 2.371 304 A HA 0.224 4.543 4.320 -0.003 0.000 0.257 304 A C 0.472 178.093 177.584 0.063 0.000 1.089 304 A CA -0.458 51.652 52.037 0.122 0.000 0.794 304 A CB 0.317 19.370 19.000 0.088 0.000 1.029 304 A HN 0.742 nan 8.150 nan 0.000 0.488 305 D N 0.641 121.059 120.400 0.031 0.000 2.367 305 D HA 0.105 4.743 4.640 -0.003 0.000 0.207 305 D C 0.344 176.626 176.300 -0.031 0.000 1.034 305 D CA 0.816 54.821 54.000 0.008 0.000 0.861 305 D CB 0.386 41.194 40.800 0.013 0.000 0.943 305 D HN 0.580 nan 8.370 nan 0.000 0.515 306 R N -0.280 120.193 120.500 -0.046 0.000 2.739 306 R HA 0.504 4.842 4.340 -0.003 0.000 0.271 306 R C -1.051 175.182 176.300 -0.112 0.000 1.010 306 R CA -0.814 55.241 56.100 -0.074 0.000 0.897 306 R CB 2.210 32.479 30.300 -0.051 0.000 1.236 306 R HN -0.245 nan 8.270 nan 0.000 0.466 307 V N 1.466 121.298 119.914 -0.137 0.000 2.546 307 V HA 0.356 4.474 4.120 -0.003 0.000 0.284 307 V C 0.418 176.421 176.094 -0.151 0.000 1.050 307 V CA -0.163 62.032 62.300 -0.175 0.000 0.981 307 V CB 1.313 33.047 31.823 -0.149 0.000 0.990 307 V HN 0.966 nan 8.190 nan 0.000 0.474 308 T N 0.062 114.488 114.554 -0.213 0.000 2.924 308 T HA 0.431 4.779 4.350 -0.003 0.000 0.291 308 T C 0.671 175.231 174.700 -0.232 0.000 1.045 308 T CA -0.503 61.483 62.100 -0.191 0.000 1.015 308 T CB 2.005 70.765 68.868 -0.180 0.000 1.103 308 T HN 0.542 nan 8.240 nan 0.000 0.496 309 E N 0.744 120.840 120.200 -0.174 0.000 2.130 309 E HA -0.220 4.128 4.350 -0.003 0.000 0.196 309 E C 1.800 178.266 176.600 -0.223 0.000 0.998 309 E CA 1.918 58.218 56.400 -0.166 0.000 0.806 309 E CB -0.293 29.339 29.700 -0.113 0.000 0.738 309 E HN 0.831 nan 8.360 nan 0.000 0.459 310 E N -0.456 119.584 120.200 -0.266 0.000 2.171 310 E HA -0.207 4.141 4.350 -0.003 0.000 0.197 310 E C 1.555 177.967 176.600 -0.313 0.000 0.997 310 E CA 1.721 57.933 56.400 -0.313 0.000 0.810 310 E CB -0.159 29.395 29.700 -0.245 0.000 0.738 310 E HN 0.549 nan 8.360 nan 0.000 0.467 311 M N -0.552 118.697 119.600 -0.585 0.000 2.505 311 M HA 0.163 4.641 4.480 -0.003 0.000 0.230 311 M C 0.502 176.384 176.300 -0.696 0.000 1.153 311 M CA 0.469 55.309 55.300 -0.768 0.000 0.997 311 M CB 0.325 32.282 32.600 -1.072 0.000 1.606 311 M HN -0.071 nan 8.290 nan 0.000 0.481 312 L N 1.156 122.054 121.223 -0.542 0.000 3.154 312 L HA 0.577 4.915 4.340 -0.003 0.000 0.266 312 L C 0.724 177.502 176.870 -0.154 0.000 1.300 312 L CA -0.722 53.669 54.840 -0.748 0.000 1.028 312 L CB -0.025 41.737 42.059 -0.496 0.000 1.412 312 L HN 0.272 nan 8.230 nan 0.000 0.564 313 A N 0.444 123.276 122.820 0.019 0.000 2.409 313 A HA 0.096 4.414 4.320 -0.003 0.000 0.246 313 A C 0.871 178.669 177.584 0.355 0.000 1.099 313 A CA 0.217 52.377 52.037 0.205 0.000 0.789 313 A CB 0.192 19.294 19.000 0.170 0.000 1.053 313 A HN 0.541 nan 8.150 nan 0.000 0.503 314 D N -0.993 119.564 120.400 0.261 0.000 2.336 314 D HA 0.130 4.769 4.640 -0.003 0.000 0.229 314 D C 0.222 176.647 176.300 0.207 0.000 1.061 314 D CA 0.548 54.685 54.000 0.229 0.000 0.875 314 D CB -0.041 40.842 40.800 0.138 0.000 0.904 314 D HN 0.435 nan 8.370 nan 0.000 0.525 315 K N -0.257 120.306 120.400 0.271 0.000 2.550 315 K HA 0.644 4.962 4.320 -0.003 0.000 0.252 315 K C -2.013 174.844 176.600 0.428 0.000 0.943 315 K CA -0.720 55.747 56.287 0.299 0.000 0.806 315 K CB 1.849 34.502 32.500 0.256 0.000 1.289 315 K HN 0.045 nan 8.250 nan 0.000 0.435 316 A N 1.893 124.994 122.820 0.468 0.000 2.597 316 A HA 0.749 5.067 4.320 -0.003 0.000 0.292 316 A C -1.787 176.058 177.584 0.435 0.000 1.057 316 A CA -0.530 51.761 52.037 0.423 0.000 0.674 316 A CB 1.364 20.576 19.000 0.353 0.000 1.278 316 A HN 0.726 nan 8.150 nan 0.000 0.416 317 A N 0.411 123.454 122.820 0.371 0.000 2.289 317 A HA 0.663 4.981 4.320 -0.003 0.000 0.298 317 A C -0.669 177.059 177.584 0.240 0.000 1.208 317 A CA -0.233 52.007 52.037 0.338 0.000 0.845 317 A CB 0.308 19.516 19.000 0.347 0.000 1.125 317 A HN 1.927 nan 8.150 nan 0.000 0.517 318 L N 3.499 124.861 121.223 0.230 0.000 2.365 318 L HA 0.744 5.083 4.340 -0.003 0.000 0.273 318 L C -1.138 175.829 176.870 0.162 0.000 1.000 318 L CA -0.327 54.648 54.840 0.226 0.000 0.819 318 L CB 2.208 44.427 42.059 0.266 0.000 1.284 318 L HN 0.382 nan 8.230 nan 0.000 0.418 319 V N 5.620 125.620 119.914 0.143 0.000 2.443 319 V HA 0.497 4.615 4.120 -0.003 0.000 0.293 319 V C -0.750 175.407 176.094 0.105 0.000 1.021 319 V CA -0.559 61.804 62.300 0.105 0.000 0.848 319 V CB 1.903 33.766 31.823 0.067 0.000 0.998 319 V HN 0.515 nan 8.190 nan 0.000 0.424 320 V N 4.097 124.067 119.914 0.094 0.000 2.289 320 V HA 0.338 4.456 4.120 -0.003 0.000 0.272 320 V C 0.006 176.138 176.094 0.062 0.000 1.026 320 V CA -0.644 61.705 62.300 0.081 0.000 0.807 320 V CB 1.330 33.199 31.823 0.078 0.000 1.044 320 V HN 0.925 nan 8.190 nan 0.000 0.443 321 E N 3.526 123.768 120.200 0.070 0.000 2.257 321 E HA 0.358 4.707 4.350 -0.003 0.000 0.278 321 E C -0.788 175.834 176.600 0.037 0.000 1.049 321 E CA 0.102 56.547 56.400 0.074 0.000 0.876 321 E CB 1.163 30.938 29.700 0.124 0.000 1.035 321 E HN 0.420 nan 8.360 nan 0.000 0.419 322 V N 6.587 126.515 119.914 0.024 0.000 2.349 322 V HA 0.093 4.211 4.120 -0.003 0.000 0.284 322 V C 0.866 176.941 176.094 -0.031 0.000 1.014 322 V CA -0.536 61.767 62.300 0.004 0.000 0.826 322 V CB 1.356 33.200 31.823 0.035 0.000 1.009 322 V HN 0.697 nan 8.190 nan 0.000 0.431 323 V N 2.305 122.141 119.914 -0.129 0.000 2.453 323 V HA -0.019 4.099 4.120 -0.003 0.000 0.247 323 V C 1.304 177.322 176.094 -0.127 0.000 1.048 323 V CA 1.028 63.177 62.300 -0.252 0.000 1.049 323 V CB -0.241 31.293 31.823 -0.481 0.000 0.672 323 V HN 0.803 nan 8.190 nan 0.000 0.457 324 E N 0.832 120.984 120.200 -0.080 0.000 2.529 324 E HA -0.072 4.276 4.350 -0.003 0.000 0.259 324 E C 1.242 177.832 176.600 -0.018 0.000 0.966 324 E CA 0.293 56.663 56.400 -0.051 0.000 0.937 324 E CB 0.575 30.244 29.700 -0.051 0.000 0.923 324 E HN 0.524 nan 8.360 nan 0.000 0.468 325 E N 1.943 122.130 120.200 -0.021 0.000 2.058 325 E HA -0.180 4.168 4.350 -0.003 0.000 0.194 325 E C 0.708 177.269 176.600 -0.064 0.000 0.997 325 E CA 0.752 57.148 56.400 -0.008 0.000 0.801 325 E CB 0.112 29.805 29.700 -0.011 0.000 0.746 325 E HN 0.283 nan 8.360 nan 0.000 0.450 326 N N 0.433 119.064 118.700 -0.114 0.000 2.437 326 N HA -0.033 4.705 4.740 -0.003 0.000 0.243 326 N C -0.130 175.245 175.510 -0.224 0.000 1.041 326 N CA -0.083 52.823 53.050 -0.240 0.000 0.940 326 N CB 0.503 38.902 38.487 -0.147 0.000 1.133 326 N HN 0.087 nan 8.380 nan 0.000 0.506 327 Y N 1.404 121.624 120.300 -0.134 0.000 2.529 327 Y HA 0.249 4.797 4.550 -0.003 0.000 0.290 327 Y C 0.325 176.076 175.900 -0.247 0.000 1.177 327 Y CA -0.433 57.566 58.100 -0.168 0.000 1.305 327 Y CB -0.850 37.530 38.460 -0.134 0.000 1.047 327 Y HN 0.376 nan 8.280 nan 0.000 0.522 328 H N 2.760 121.756 119.070 -0.122 0.000 2.975 328 H HA 0.023 4.578 4.556 -0.003 0.000 0.303 328 H C 0.304 175.070 175.328 -0.936 0.000 1.023 328 H CA 0.847 56.654 56.048 -0.401 0.000 1.473 328 H CB 0.443 30.040 29.762 -0.275 0.000 1.498 328 H HN 0.338 nan 8.280 nan 0.000 0.549 329 D N 0.921 120.457 120.400 -1.440 0.000 2.811 329 D HA -0.178 4.461 4.640 -0.003 0.000 0.231 329 D C -0.186 175.890 176.300 -0.373 0.000 1.157 329 D CA 0.892 54.334 54.000 -0.931 0.000 0.716 329 D CB -0.703 39.412 40.800 -1.141 0.000 1.077 329 D HN 0.749 nan 8.370 nan 0.000 0.428 330 A N -0.174 122.507 122.820 -0.231 0.000 2.269 330 A HA 0.718 5.037 4.320 -0.003 0.000 0.319 330 A C -2.204 175.351 177.584 -0.050 0.000 1.110 330 A CA -1.066 50.903 52.037 -0.112 0.000 0.847 330 A CB 0.762 19.722 19.000 -0.066 0.000 1.161 330 A HN 0.080 nan 8.150 nan 0.000 0.497 331 P HA 0.352 nan 4.420 nan 0.000 0.275 331 P C -0.965 176.333 177.300 -0.003 0.000 1.228 331 P CA 0.114 63.205 63.100 -0.015 0.000 0.786 331 P CB 0.480 32.168 31.700 -0.020 0.000 0.927 332 I N 2.710 123.286 120.570 0.010 0.000 2.307 332 I HA 0.055 4.224 4.170 -0.003 0.000 0.289 332 I C 1.411 177.539 176.117 0.017 0.000 1.021 332 I CA -0.494 60.816 61.300 0.017 0.000 1.224 332 I CB 1.468 39.484 38.000 0.026 0.000 1.376 332 I HN 0.199 nan 8.210 nan 0.000 0.470 333 V N 3.126 123.055 119.914 0.026 0.000 3.461 333 V HA 0.492 4.611 4.120 -0.003 0.000 0.267 333 V C 0.697 176.855 176.094 0.106 0.000 1.186 333 V CA 0.649 62.981 62.300 0.055 0.000 1.154 333 V CB -0.575 31.275 31.823 0.046 0.000 0.802 333 V HN 0.832 nan 8.190 nan 0.000 0.474 334 G N -0.654 108.191 108.800 0.074 0.000 2.355 334 G HA2 0.558 4.516 3.960 -0.003 0.000 0.296 334 G HA3 0.558 4.516 3.960 -0.003 0.000 0.296 334 G C -1.744 173.123 174.900 -0.055 0.000 1.507 334 G CA -0.688 44.436 45.100 0.040 0.000 0.823 334 G HN 0.196 nan 8.290 nan 0.000 0.569 335 I N 0.286 120.678 120.570 -0.296 0.000 2.647 335 I HA 0.728 4.896 4.170 -0.003 0.000 0.295 335 I C 0.093 176.089 176.117 -0.202 0.000 1.078 335 I CA -1.014 60.176 61.300 -0.182 0.000 1.048 335 I CB 2.366 40.245 38.000 -0.201 0.000 1.239 335 I HN 0.874 nan 8.210 nan 0.000 0.421 336 A N 5.336 128.153 122.820 -0.005 0.000 2.422 336 A HA 0.889 5.207 4.320 -0.003 0.000 0.302 336 A C -1.431 176.210 177.584 0.095 0.000 1.041 336 A CA -0.525 51.538 52.037 0.043 0.000 0.708 336 A CB 1.844 20.875 19.000 0.052 0.000 1.257 336 A HN 0.385 nan 8.150 nan 0.000 0.414 337 V N 1.906 121.895 119.914 0.125 0.000 2.709 337 V HA 0.626 4.744 4.120 -0.003 0.000 0.308 337 V C -0.808 175.371 176.094 0.142 0.000 1.062 337 V CA -0.518 61.874 62.300 0.153 0.000 0.901 337 V CB 1.886 33.776 31.823 0.112 0.000 1.003 337 V HN 0.743 nan 8.190 nan 0.000 0.425 338 V N 5.054 124.962 119.914 -0.011 0.000 2.525 338 V HA 0.648 4.767 4.120 -0.003 0.000 0.299 338 V C -0.563 175.151 176.094 -0.634 0.000 1.034 338 V CA -0.499 61.638 62.300 -0.272 0.000 0.863 338 V CB 1.918 33.535 31.823 -0.342 0.000 0.999 338 V HN 1.134 nan 8.190 nan 0.000 0.423 339 N N 2.283 120.598 118.700 -0.643 0.000 3.278 339 N HA 0.279 5.017 4.740 -0.003 0.000 0.307 339 N C 0.762 175.924 175.510 -0.580 0.000 1.551 339 N CA -0.365 52.205 53.050 -0.800 0.000 0.794 339 N CB 0.579 38.944 38.487 -0.204 0.000 1.770 339 N HN 0.537 nan 8.380 nan 0.000 0.612 340 E N -1.314 118.721 120.200 -0.275 0.000 2.267 340 E HA -0.239 4.109 4.350 -0.003 0.000 0.197 340 E C 0.231 176.716 176.600 -0.193 0.000 0.998 340 E CA 1.219 57.536 56.400 -0.139 0.000 0.830 340 E CB -0.475 29.143 29.700 -0.136 0.000 0.751 340 E HN 0.542 nan 8.360 nan 0.000 0.491 341 H N 0.431 119.536 119.070 0.058 0.000 2.551 341 H HA 0.338 4.892 4.556 -0.004 0.000 0.266 341 H C 1.171 176.528 175.328 0.048 0.000 0.964 341 H CA 0.896 57.005 56.048 0.101 0.000 1.180 341 H CB 1.027 30.896 29.762 0.178 0.000 1.408 341 H HN 0.387 nan 8.280 nan 0.000 0.563 342 G N 0.351 109.145 108.800 -0.010 0.000 2.320 342 G HA2 0.054 4.012 3.960 -0.003 0.000 0.274 342 G HA3 0.054 4.012 3.960 -0.003 0.000 0.274 342 G C -1.376 173.196 174.900 -0.547 0.000 1.324 342 G CA -1.155 43.764 45.100 -0.301 0.000 0.957 342 G HN 0.134 nan 8.290 nan 0.000 0.481 343 R N -0.580 119.466 120.500 -0.758 0.000 2.562 343 R HA 0.723 5.061 4.340 -0.003 0.000 0.298 343 R C -1.440 174.412 176.300 -0.747 0.000 0.961 343 R CA -0.490 55.291 56.100 -0.532 0.000 0.881 343 R CB 1.569 31.759 30.300 -0.183 0.000 1.159 343 R HN 0.331 nan 8.270 nan 0.000 0.450 344 F N 1.603 121.578 119.950 0.041 0.000 2.588 344 F HA 0.486 5.015 4.527 0.003 0.000 0.310 344 F C -0.659 175.182 175.800 0.069 0.000 1.082 344 F CA -1.144 56.907 58.000 0.086 0.000 0.929 344 F CB 1.547 40.546 39.000 -0.002 0.000 1.254 344 F HN 0.352 nan 8.300 nan 0.000 0.455 345 F N 3.468 123.523 119.950 0.175 0.000 2.493 345 F HA 0.816 5.341 4.527 -0.003 0.000 0.329 345 F C -1.873 173.954 175.800 0.045 0.000 1.126 345 F CA -0.887 57.130 58.000 0.028 0.000 0.937 345 F CB 1.075 40.049 39.000 -0.044 0.000 1.146 345 F HN 0.344 nan 8.300 nan 0.000 0.442 346 L N 6.250 126.918 121.223 -0.925 0.000 2.386 346 L HA 0.569 4.907 4.340 -0.003 0.000 0.271 346 L C -0.351 175.971 176.870 -0.914 0.000 0.993 346 L CA -1.041 53.372 54.840 -0.711 0.000 0.819 346 L CB 2.207 43.927 42.059 -0.565 0.000 1.294 346 L HN 0.570 nan 8.230 nan 0.000 0.414 347 R N 3.408 123.616 120.500 -0.488 0.000 2.491 347 R HA 0.134 4.472 4.340 -0.003 0.000 0.283 347 R C -1.501 174.644 176.300 -0.258 0.000 1.072 347 R CA -1.437 54.499 56.100 -0.274 0.000 1.048 347 R CB 0.753 31.019 30.300 -0.057 0.000 0.983 347 R HN 0.396 nan 8.270 nan 0.000 0.450 348 P HA -0.258 nan 4.420 nan 0.000 0.215 348 P C 0.838 178.080 177.300 -0.096 0.000 1.153 348 P CA 1.498 64.516 63.100 -0.136 0.000 0.853 348 P CB 0.140 31.804 31.700 -0.061 0.000 0.788 349 E N -0.191 119.971 120.200 -0.063 0.000 2.204 349 E HA -0.126 4.222 4.350 -0.003 0.000 0.195 349 E C 1.429 177.994 176.600 -0.058 0.000 0.990 349 E CA 1.458 57.835 56.400 -0.039 0.000 0.821 349 E CB -1.482 28.207 29.700 -0.019 0.000 0.750 349 E HN 0.195 nan 8.360 nan 0.000 0.477 350 T N 1.348 115.842 114.554 -0.101 0.000 2.755 350 T HA 0.159 4.507 4.350 -0.003 0.000 0.251 350 T C 2.073 176.671 174.700 -0.170 0.000 1.044 350 T CA 1.535 63.563 62.100 -0.120 0.000 1.154 350 T CB -0.405 68.379 68.868 -0.140 0.000 0.866 350 T HN 0.388 nan 8.240 nan 0.000 0.416 351 A N 1.533 124.166 122.820 -0.311 0.000 1.883 351 A HA -0.009 4.310 4.320 -0.003 0.000 0.217 351 A C 2.192 179.678 177.584 -0.164 0.000 1.186 351 A CA 1.352 53.069 52.037 -0.533 0.000 0.624 351 A CB -1.037 17.292 19.000 -1.118 0.000 0.822 351 A HN 0.492 nan 8.150 nan 0.000 0.444 352 L N -1.220 119.973 121.223 -0.049 0.000 2.551 352 L HA -0.034 4.304 4.340 -0.003 0.000 0.228 352 L C 2.360 179.275 176.870 0.074 0.000 1.153 352 L CA 0.603 55.502 54.840 0.098 0.000 0.851 352 L CB -0.296 41.805 42.059 0.070 0.000 0.959 352 L HN 0.463 nan 8.230 nan 0.000 0.451 353 A N -1.360 121.478 122.820 0.030 0.000 2.390 353 A HA 0.020 4.338 4.320 -0.003 0.000 0.232 353 A C 0.393 177.998 177.584 0.035 0.000 1.233 353 A CA -0.233 51.821 52.037 0.028 0.000 0.907 353 A CB -0.117 18.886 19.000 0.005 0.000 0.967 353 A HN 0.263 nan 8.150 nan 0.000 0.512 354 D N 0.115 120.546 120.400 0.051 0.000 2.325 354 D HA 0.346 4.984 4.640 -0.003 0.000 0.251 354 D C -1.672 174.691 176.300 0.106 0.000 1.196 354 D CA -1.699 52.339 54.000 0.063 0.000 0.866 354 D CB 1.367 42.199 40.800 0.052 0.000 1.101 354 D HN -0.016 nan 8.370 nan 0.000 0.476 355 P HA -0.188 nan 4.420 nan 0.000 0.216 355 P C 0.968 178.315 177.300 0.078 0.000 1.153 355 P CA 1.114 64.251 63.100 0.062 0.000 0.858 355 P CB 0.267 31.989 31.700 0.037 0.000 0.789 356 Q N -1.906 117.943 119.800 0.081 0.000 2.046 356 Q HA -0.122 4.216 4.340 -0.003 0.000 0.200 356 Q C 1.952 178.040 176.000 0.147 0.000 0.975 356 Q CA 1.383 57.238 55.803 0.086 0.000 0.836 356 Q CB -1.324 27.443 28.738 0.049 0.000 0.896 356 Q HN 0.201 nan 8.270 nan 0.000 0.428 357 F N -0.048 119.915 119.950 0.021 0.000 2.102 357 F HA -0.199 4.326 4.527 -0.004 0.000 0.298 357 F C 1.918 177.820 175.800 0.170 0.000 1.105 357 F CA 1.027 59.068 58.000 0.068 0.000 1.239 357 F CB -0.333 38.665 39.000 -0.003 0.000 0.991 357 F HN -0.132 nan 8.300 nan 0.000 0.474 358 V N 0.321 120.335 119.914 0.166 0.000 2.392 358 V HA -0.321 3.798 4.120 -0.003 0.000 0.249 358 V C 2.673 178.762 176.094 -0.008 0.000 1.059 358 V CA 1.752 64.085 62.300 0.055 0.000 1.051 358 V CB -1.565 30.308 31.823 0.083 0.000 0.658 358 V HN 0.476 nan 8.190 nan 0.000 0.455 359 A N -0.985 121.854 122.820 0.033 0.000 1.898 359 A HA -0.269 4.049 4.320 -0.003 0.000 0.216 359 A C 1.953 179.541 177.584 0.006 0.000 1.181 359 A CA 1.822 53.868 52.037 0.015 0.000 0.620 359 A CB -0.876 18.148 19.000 0.040 0.000 0.819 359 A HN 0.734 nan 8.150 nan 0.000 0.442 360 W N 0.713 121.911 121.300 -0.170 0.000 2.358 360 W HA -0.151 4.507 4.660 -0.003 0.000 0.303 360 W C 1.706 178.070 176.519 -0.258 0.000 1.208 360 W CA 1.838 59.060 57.345 -0.206 0.000 1.274 360 W CB -0.330 28.980 29.460 -0.251 0.000 1.138 360 W HN 0.248 nan 8.180 nan 0.000 0.515 361 L N 0.237 121.276 121.223 -0.307 0.000 2.042 361 L HA -0.122 4.217 4.340 -0.003 0.000 0.210 361 L C 2.492 179.137 176.870 -0.375 0.000 1.076 361 L CA 1.579 56.139 54.840 -0.467 0.000 0.749 361 L CB -1.352 40.524 42.059 -0.305 0.000 0.893 361 L HN 0.246 nan 8.230 nan 0.000 0.432 362 G N -1.889 106.765 108.800 -0.243 0.000 2.985 362 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.209 362 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.209 362 G C 0.199 174.987 174.900 -0.186 0.000 1.165 362 G CA -0.193 44.795 45.100 -0.188 0.000 0.776 362 G HN 0.147 nan 8.290 nan 0.000 0.541 363 D N 0.761 121.019 120.400 -0.236 0.000 2.365 363 D HA 0.081 4.719 4.640 -0.003 0.000 0.237 363 D C 1.173 177.337 176.300 -0.226 0.000 1.190 363 D CA -0.363 53.521 54.000 -0.192 0.000 0.867 363 D CB 1.049 41.752 40.800 -0.162 0.000 1.050 363 D HN 0.345 nan 8.370 nan 0.000 0.491 364 E N 1.820 121.926 120.200 -0.158 0.000 2.338 364 E HA -0.162 4.186 4.350 -0.003 0.000 0.197 364 E C 1.248 177.777 176.600 -0.118 0.000 1.007 364 E CA 1.080 57.395 56.400 -0.141 0.000 0.849 364 E CB 0.305 29.945 29.700 -0.100 0.000 0.774 364 E HN 0.539 nan 8.360 nan 0.000 0.506 365 T N -1.686 112.808 114.554 -0.100 0.000 3.088 365 T HA 0.072 4.420 4.350 -0.003 0.000 0.259 365 T C 0.622 175.283 174.700 -0.065 0.000 1.122 365 T CA -0.148 61.915 62.100 -0.062 0.000 1.095 365 T CB 0.178 69.027 68.868 -0.033 0.000 0.930 365 T HN -0.156 nan 8.240 nan 0.000 0.508 366 K N 2.849 123.164 120.400 -0.142 0.000 2.266 366 K HA 0.338 4.656 4.320 -0.003 0.000 0.274 366 K C -0.333 176.132 176.600 -0.225 0.000 1.090 366 K CA -0.375 55.812 56.287 -0.167 0.000 0.925 366 K CB 1.054 33.313 32.500 -0.401 0.000 1.225 366 K HN 0.196 nan 8.250 nan 0.000 0.458 367 K N 2.615 122.973 120.400 -0.071 0.000 2.322 367 K HA 0.229 4.547 4.320 -0.003 0.000 0.283 367 K C -0.057 176.544 176.600 0.001 0.000 1.042 367 K CA -0.476 55.785 56.287 -0.043 0.000 0.958 367 K CB 0.659 33.171 32.500 0.019 0.000 0.984 367 K HN 0.255 nan 8.250 nan 0.000 0.473 368 K N 0.586 120.968 120.400 -0.029 0.000 2.316 368 K HA 0.386 4.704 4.320 -0.003 0.000 0.251 368 K C -0.699 175.971 176.600 0.115 0.000 0.934 368 K CA -0.452 55.863 56.287 0.046 0.000 0.802 368 K CB 1.976 34.431 32.500 -0.074 0.000 1.171 368 K HN 0.309 nan 8.250 nan 0.000 0.426 369 S N 2.621 118.445 115.700 0.207 0.000 2.454 369 S HA 0.654 5.122 4.470 -0.003 0.000 0.306 369 S C -0.640 174.095 174.600 0.225 0.000 1.100 369 S CA -0.773 57.593 58.200 0.277 0.000 1.087 369 S CB 0.468 63.865 63.200 0.329 0.000 1.019 369 S HN 0.466 nan 8.310 nan 0.000 0.480 370 M N 1.824 121.519 119.600 0.159 0.000 2.948 370 M HA 0.569 5.047 4.480 -0.003 0.000 0.278 370 M C -1.702 174.645 176.300 0.079 0.000 1.293 370 M CA -0.706 54.661 55.300 0.111 0.000 0.777 370 M CB 1.689 34.316 32.600 0.045 0.000 1.713 370 M HN 0.605 nan 8.290 nan 0.000 0.444 371 F N 1.643 121.558 119.950 -0.058 0.000 2.499 371 F HA 0.363 4.889 4.527 -0.002 0.000 0.333 371 F C -0.477 175.276 175.800 -0.077 0.000 1.138 371 F CA -0.167 57.779 58.000 -0.089 0.000 0.945 371 F CB 0.846 39.811 39.000 -0.058 0.000 1.181 371 F HN 0.700 nan 8.300 nan 0.000 0.435 372 D N 3.373 123.488 120.400 -0.476 0.000 2.848 372 D HA -0.212 4.426 4.640 -0.003 0.000 0.245 372 D C 0.986 177.185 176.300 -0.169 0.000 1.122 372 D CA 1.015 54.831 54.000 -0.307 0.000 0.769 372 D CB -0.719 39.991 40.800 -0.150 0.000 1.025 372 D HN 0.614 nan 8.370 nan 0.000 0.423 373 S N 0.473 116.068 115.700 -0.176 0.000 2.419 373 S HA -0.230 4.238 4.470 -0.003 0.000 0.233 373 S C 1.855 176.354 174.600 -0.169 0.000 1.016 373 S CA 1.382 59.499 58.200 -0.139 0.000 0.974 373 S CB 0.010 63.133 63.200 -0.128 0.000 0.786 373 S HN 0.551 nan 8.310 nan 0.000 0.492 374 K N 1.806 122.093 120.400 -0.187 0.000 2.097 374 K HA -0.092 4.226 4.320 -0.003 0.000 0.206 374 K C 2.509 178.858 176.600 -0.419 0.000 1.049 374 K CA 1.189 57.352 56.287 -0.207 0.000 0.933 374 K CB -0.234 32.194 32.500 -0.121 0.000 0.717 374 K HN 0.461 nan 8.250 nan 0.000 0.442 375 R N 0.137 120.322 120.500 -0.525 0.000 2.073 375 R HA -0.139 4.199 4.340 -0.003 0.000 0.234 375 R C 2.079 178.057 176.300 -0.538 0.000 1.134 375 R CA 1.580 57.132 56.100 -0.913 0.000 0.952 375 R CB -0.374 29.679 30.300 -0.412 0.000 0.850 375 R HN 0.279 nan 8.270 nan 0.000 0.433 376 A N 0.693 123.352 122.820 -0.267 0.000 1.897 376 A HA -0.000 4.318 4.320 -0.003 0.000 0.215 376 A C 2.396 179.894 177.584 -0.143 0.000 1.181 376 A CA 1.412 53.363 52.037 -0.144 0.000 0.620 376 A CB -0.788 18.169 19.000 -0.072 0.000 0.821 376 A HN 0.551 nan 8.150 nan 0.000 0.443 377 A N -0.462 122.256 122.820 -0.170 0.000 1.908 377 A HA -0.045 4.273 4.320 -0.003 0.000 0.218 377 A C 2.235 179.729 177.584 -0.151 0.000 1.181 377 A CA 1.970 53.916 52.037 -0.152 0.000 0.627 377 A CB -0.946 17.968 19.000 -0.144 0.000 0.818 377 A HN 0.397 nan 8.150 nan 0.000 0.445 378 V N -0.321 119.500 119.914 -0.156 0.000 2.358 378 V HA -0.187 3.931 4.120 -0.003 0.000 0.246 378 V C 3.041 179.239 176.094 0.174 0.000 1.047 378 V CA 1.789 64.092 62.300 0.004 0.000 1.035 378 V CB -1.204 30.682 31.823 0.105 0.000 0.658 378 V HN 0.611 nan 8.190 nan 0.000 0.452 379 A N -0.282 122.579 122.820 0.068 0.000 1.972 379 A HA -0.148 4.170 4.320 -0.003 0.000 0.219 379 A C 2.203 179.862 177.584 0.126 0.000 1.169 379 A CA 1.720 53.843 52.037 0.144 0.000 0.635 379 A CB -0.484 18.538 19.000 0.037 0.000 0.810 379 A HN 0.519 nan 8.150 nan 0.000 0.446 380 L N -1.102 120.132 121.223 0.019 0.000 2.109 380 L HA -0.121 4.217 4.340 -0.003 0.000 0.207 380 L C 2.513 179.332 176.870 -0.084 0.000 1.086 380 L CA 1.273 56.105 54.840 -0.013 0.000 0.760 380 L CB -0.366 41.664 42.059 -0.048 0.000 0.910 380 L HN 0.316 nan 8.230 nan 0.000 0.437 381 K N -0.488 119.769 120.400 -0.239 0.000 2.063 381 K HA -0.218 4.100 4.320 -0.003 0.000 0.208 381 K C 1.917 178.205 176.600 -0.521 0.000 1.048 381 K CA 1.853 57.760 56.287 -0.634 0.000 0.928 381 K CB -0.271 31.450 32.500 -1.298 0.000 0.713 381 K HN 0.255 nan 8.250 nan 0.000 0.442 382 W N 1.303 122.489 121.300 -0.190 0.000 2.392 382 W HA -0.118 4.540 4.660 -0.003 0.000 0.279 382 W C 1.486 178.045 176.519 0.067 0.000 1.225 382 W CA 0.830 58.257 57.345 0.136 0.000 1.233 382 W CB 0.141 29.710 29.460 0.182 0.000 1.122 382 W HN -0.032 nan 8.180 nan 0.000 0.561 383 K N -0.333 120.187 120.400 0.200 0.000 2.387 383 K HA 0.235 4.553 4.320 -0.003 0.000 0.198 383 K C 1.231 177.867 176.600 0.060 0.000 1.022 383 K CA 0.517 56.880 56.287 0.127 0.000 1.128 383 K CB 0.196 32.754 32.500 0.097 0.000 0.853 383 K HN 0.059 nan 8.250 nan 0.000 0.523 384 G N 1.992 110.798 108.800 0.010 0.000 2.176 384 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.252 384 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.252 384 G C -0.056 174.820 174.900 -0.041 0.000 1.024 384 G CA 0.029 45.116 45.100 -0.022 0.000 0.755 384 G HN 0.282 nan 8.290 nan 0.000 0.507 385 I N -0.042 120.491 120.570 -0.061 0.000 2.465 385 I HA 0.384 4.552 4.170 -0.003 0.000 0.291 385 I C 0.211 176.266 176.117 -0.104 0.000 1.014 385 I CA -0.797 60.470 61.300 -0.055 0.000 1.093 385 I CB 1.978 39.971 38.000 -0.011 0.000 1.267 385 I HN 0.159 nan 8.210 nan 0.000 0.431 386 E N 5.812 125.950 120.200 -0.104 0.000 2.197 386 E HA 0.359 4.707 4.350 -0.003 0.000 0.281 386 E C -1.509 175.008 176.600 -0.139 0.000 0.995 386 E CA -0.851 55.472 56.400 -0.129 0.000 0.808 386 E CB 1.719 31.350 29.700 -0.115 0.000 1.093 386 E HN 0.354 nan 8.360 nan 0.000 0.394 387 L N 5.691 126.824 121.223 -0.150 0.000 2.287 387 L HA 0.430 4.768 4.340 -0.003 0.000 0.287 387 L C -1.453 175.313 176.870 -0.173 0.000 1.022 387 L CA -0.187 54.551 54.840 -0.170 0.000 0.814 387 L CB 0.782 42.751 42.059 -0.149 0.000 1.217 387 L HN 0.655 nan 8.230 nan 0.000 0.420 388 C N 2.265 121.438 119.300 -0.211 0.000 3.154 388 C HA 0.819 5.277 4.460 -0.003 0.000 0.312 388 C C 1.096 175.952 174.990 -0.223 0.000 1.349 388 C CA -0.061 58.845 59.018 -0.187 0.000 1.518 388 C CB 1.386 29.026 27.740 -0.167 0.000 1.934 388 C HN 1.099 nan 8.230 nan 0.000 0.462 389 G N 0.308 109.005 108.800 -0.171 0.000 2.148 389 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.254 389 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.254 389 G C -0.057 174.765 174.900 -0.130 0.000 0.981 389 G CA 0.319 45.321 45.100 -0.164 0.000 0.670 389 G HN 0.905 nan 8.290 nan 0.000 0.528 390 V N 2.166 122.010 119.914 -0.115 0.000 2.403 390 V HA 0.345 4.464 4.120 -0.003 0.000 0.265 390 V C 1.626 177.701 176.094 -0.032 0.000 1.034 390 V CA 1.148 63.404 62.300 -0.073 0.000 1.036 390 V CB 0.959 32.731 31.823 -0.085 0.000 1.032 390 V HN 0.834 nan 8.190 nan 0.000 0.478 391 S N 4.179 119.890 115.700 0.019 0.000 2.517 391 S HA 0.253 4.721 4.470 -0.003 0.000 0.214 391 S C -0.083 174.610 174.600 0.155 0.000 0.991 391 S CA -0.131 58.103 58.200 0.058 0.000 0.906 391 S CB 0.113 63.345 63.200 0.054 0.000 0.789 391 S HN 0.562 nan 8.310 nan 0.000 0.513 392 F N 1.662 121.594 119.950 -0.029 0.000 2.605 392 F HA 0.514 5.039 4.527 -0.003 0.000 0.320 392 F C -2.098 173.679 175.800 -0.038 0.000 1.159 392 F CA -0.965 57.019 58.000 -0.026 0.000 0.999 392 F CB 1.712 40.700 39.000 -0.020 0.000 1.258 392 F HN -0.033 nan 8.300 nan 0.000 0.464 393 D N 6.284 126.200 120.400 -0.808 0.000 2.462 393 D HA 0.153 4.791 4.640 -0.003 0.000 0.245 393 D C 0.640 176.352 176.300 -0.979 0.000 1.122 393 D CA -0.290 53.313 54.000 -0.661 0.000 0.864 393 D CB 1.707 42.266 40.800 -0.401 0.000 1.098 393 D HN 0.695 nan 8.370 nan 0.000 0.541 394 L N 5.164 125.897 121.223 -0.818 0.000 2.127 394 L HA -0.116 4.222 4.340 -0.003 0.000 0.211 394 L C 1.828 178.440 176.870 -0.431 0.000 1.089 394 L CA 1.483 55.985 54.840 -0.564 0.000 0.757 394 L CB -0.526 41.500 42.059 -0.054 0.000 0.899 394 L HN 0.523 nan 8.230 nan 0.000 0.434 395 L N -0.924 119.858 121.223 -0.735 0.000 2.017 395 L HA -0.173 4.166 4.340 -0.003 0.000 0.208 395 L C 2.240 178.919 176.870 -0.318 0.000 1.073 395 L CA 1.863 56.221 54.840 -0.805 0.000 0.745 395 L CB -0.631 40.677 42.059 -1.252 0.000 0.894 395 L HN 0.279 nan 8.230 nan 0.000 0.432 396 L N -0.565 120.470 121.223 -0.313 0.000 2.141 396 L HA -0.128 4.211 4.340 -0.003 0.000 0.209 396 L C 2.666 179.535 176.870 -0.001 0.000 1.094 396 L CA 0.981 55.754 54.840 -0.113 0.000 0.763 396 L CB -0.986 40.983 42.059 -0.152 0.000 0.908 396 L HN 0.400 nan 8.230 nan 0.000 0.437 397 A N 0.245 122.999 122.820 -0.109 0.000 1.873 397 A HA -0.124 4.195 4.320 -0.003 0.000 0.215 397 A C 2.563 180.315 177.584 0.280 0.000 1.186 397 A CA 1.632 53.722 52.037 0.089 0.000 0.616 397 A CB -0.657 18.402 19.000 0.099 0.000 0.823 397 A HN 0.369 nan 8.150 nan 0.000 0.442 398 A N -1.400 121.582 122.820 0.270 0.000 1.902 398 A HA -0.121 4.197 4.320 -0.003 0.000 0.217 398 A C 2.147 179.907 177.584 0.292 0.000 1.181 398 A CA 1.729 54.014 52.037 0.413 0.000 0.623 398 A CB -0.894 18.322 19.000 0.360 0.000 0.818 398 A HN 0.745 nan 8.150 nan 0.000 0.443 399 Y N 0.670 121.025 120.300 0.093 0.000 2.165 399 Y HA -0.199 4.349 4.550 -0.004 0.000 0.286 399 Y C 1.919 177.866 175.900 0.078 0.000 1.155 399 Y CA 1.899 60.041 58.100 0.071 0.000 1.164 399 Y CB -0.362 38.109 38.460 0.019 0.000 0.978 399 Y HN 0.222 nan 8.280 nan 0.000 0.513 400 L N -0.722 120.512 121.223 0.018 0.000 2.093 400 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 400 L C 2.456 179.300 176.870 -0.043 0.000 1.085 400 L CA 0.997 55.782 54.840 -0.091 0.000 0.755 400 L CB -0.572 41.500 42.059 0.021 0.000 0.904 400 L HN 0.282 nan 8.230 nan 0.000 0.435 401 L N -0.902 120.357 121.223 0.059 0.000 2.093 401 L HA -0.092 4.247 4.340 -0.003 0.000 0.208 401 L C 0.295 177.237 176.870 0.121 0.000 1.085 401 L CA 0.930 55.813 54.840 0.072 0.000 0.755 401 L CB -0.039 42.063 42.059 0.070 0.000 0.904 401 L HN 0.260 nan 8.230 nan 0.000 0.435 402 D N -1.821 118.638 120.400 0.098 0.000 2.362 402 D HA 0.081 4.719 4.640 -0.003 0.000 0.228 402 D C -2.054 174.298 176.300 0.086 0.000 1.326 402 D CA -1.019 53.064 54.000 0.137 0.000 0.927 402 D CB 1.089 41.962 40.800 0.121 0.000 1.501 402 D HN -0.198 nan 8.370 nan 0.000 0.519 403 P HA -0.063 nan 4.420 nan 0.000 0.225 403 P C 1.120 178.503 177.300 0.139 0.000 1.148 403 P CA 0.507 63.613 63.100 0.010 0.000 0.779 403 P CB 0.335 31.893 31.700 -0.236 0.000 0.780 404 A N -0.067 122.827 122.820 0.124 0.000 2.066 404 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 404 A C 2.285 179.944 177.584 0.126 0.000 1.157 404 A CA 0.986 53.101 52.037 0.130 0.000 0.670 404 A CB -0.919 18.161 19.000 0.132 0.000 0.804 404 A HN 0.051 nan 8.150 nan 0.000 0.453 405 Q N -0.905 118.972 119.800 0.129 0.000 2.291 405 Q HA -0.041 4.298 4.340 -0.003 0.000 0.206 405 Q C 1.365 177.449 176.000 0.139 0.000 0.976 405 Q CA 0.936 56.813 55.803 0.123 0.000 0.875 405 Q CB -0.624 28.192 28.738 0.129 0.000 0.927 405 Q HN 0.963 nan 8.270 nan 0.000 0.450 406 G N 0.813 109.712 108.800 0.165 0.000 2.273 406 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.280 406 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.280 406 G C 0.101 175.103 174.900 0.170 0.000 1.047 406 G CA 0.331 45.529 45.100 0.163 0.000 0.869 406 G HN 0.216 nan 8.290 nan 0.000 0.502 407 V N 1.121 121.157 119.914 0.202 0.000 2.458 407 V HA 0.259 4.378 4.120 -0.003 0.000 0.287 407 V C 1.159 177.408 176.094 0.258 0.000 1.009 407 V CA 1.253 63.692 62.300 0.232 0.000 1.091 407 V CB 0.969 32.959 31.823 0.279 0.000 0.960 407 V HN 0.660 nan 8.190 nan 0.000 0.476 408 D N 1.589 122.141 120.400 0.255 0.000 2.527 408 D HA 0.165 4.803 4.640 -0.003 0.000 0.224 408 D C -0.079 176.411 176.300 0.317 0.000 1.217 408 D CA -0.176 53.991 54.000 0.279 0.000 0.819 408 D CB 0.424 41.332 40.800 0.180 0.000 1.061 408 D HN 0.643 nan 8.370 nan 0.000 0.515 409 D N -1.549 118.966 120.400 0.192 0.000 2.615 409 D HA 0.097 4.735 4.640 -0.003 0.000 0.267 409 D C 0.886 176.806 176.300 -0.633 0.000 1.236 409 D CA -0.866 52.999 54.000 -0.225 0.000 0.839 409 D CB 1.281 42.041 40.800 -0.066 0.000 1.380 409 D HN -0.231 nan 8.370 nan 0.000 0.433 410 V N 0.712 120.016 119.914 -1.016 0.000 2.332 410 V HA -0.199 3.919 4.120 -0.003 0.000 0.248 410 V C 2.616 178.571 176.094 -0.232 0.000 1.055 410 V CA 2.797 64.657 62.300 -0.733 0.000 1.038 410 V CB -1.161 30.339 31.823 -0.538 0.000 0.651 410 V HN 0.795 nan 8.190 nan 0.000 0.450 411 A N 0.031 122.778 122.820 -0.121 0.000 1.908 411 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 411 A C 2.428 180.046 177.584 0.057 0.000 1.181 411 A CA 2.264 54.310 52.037 0.014 0.000 0.627 411 A CB -0.796 18.225 19.000 0.036 0.000 0.818 411 A HN 0.599 nan 8.150 nan 0.000 0.445 412 A N -0.406 122.443 122.820 0.049 0.000 1.930 412 A HA 0.206 4.524 4.320 -0.003 0.000 0.217 412 A C 2.468 180.149 177.584 0.162 0.000 1.175 412 A CA 1.975 54.076 52.037 0.106 0.000 0.627 412 A CB -0.868 18.204 19.000 0.121 0.000 0.815 412 A HN 1.014 nan 8.150 nan 0.000 0.443 413 A N -0.152 122.770 122.820 0.170 0.000 1.897 413 A HA 0.245 4.563 4.320 -0.003 0.000 0.215 413 A C 2.492 180.265 177.584 0.314 0.000 1.181 413 A CA 1.801 53.997 52.037 0.265 0.000 0.620 413 A CB -0.993 18.132 19.000 0.207 0.000 0.821 413 A HN 1.014 nan 8.150 nan 0.000 0.443 414 A N -0.222 122.712 122.820 0.189 0.000 1.933 414 A HA -0.181 4.137 4.320 -0.003 0.000 0.218 414 A C 2.091 179.841 177.584 0.277 0.000 1.175 414 A CA 1.986 54.163 52.037 0.234 0.000 0.628 414 A CB -0.460 18.663 19.000 0.205 0.000 0.814 414 A HN 0.526 nan 8.150 nan 0.000 0.444 415 K N -0.866 119.661 120.400 0.211 0.000 2.211 415 K HA -0.072 4.246 4.320 -0.003 0.000 0.204 415 K C 1.887 178.575 176.600 0.148 0.000 1.047 415 K CA 1.380 57.765 56.287 0.163 0.000 0.935 415 K CB -0.248 32.323 32.500 0.119 0.000 0.728 415 K HN 0.542 nan 8.250 nan 0.000 0.452 416 M N 0.221 119.930 119.600 0.182 0.000 2.279 416 M HA -0.135 4.344 4.480 -0.003 0.000 0.264 416 M C 0.776 177.109 176.300 0.055 0.000 1.062 416 M CA 1.343 56.712 55.300 0.115 0.000 1.099 416 M CB 0.269 32.959 32.600 0.151 0.000 1.394 416 M HN -0.121 nan 8.290 nan 0.000 0.426 417 K N 0.330 120.808 120.400 0.130 0.000 2.618 417 K HA 0.151 4.470 4.320 -0.003 0.000 0.207 417 K C -0.064 176.619 176.600 0.138 0.000 1.058 417 K CA 0.058 56.402 56.287 0.096 0.000 1.086 417 K CB 0.694 33.275 32.500 0.135 0.000 0.827 417 K HN 0.189 nan 8.250 nan 0.000 0.481 418 Q N -0.873 119.000 119.800 0.122 0.000 2.481 418 Q HA -0.269 4.070 4.340 -0.003 0.000 0.272 418 Q C -0.659 175.425 176.000 0.139 0.000 1.157 418 Q CA 0.943 56.806 55.803 0.102 0.000 0.935 418 Q CB -2.905 25.868 28.738 0.059 0.000 1.338 418 Q HN 0.513 nan 8.270 nan 0.000 0.494 419 Y N 0.071 120.414 120.300 0.071 0.000 2.342 419 Y HA 0.327 4.878 4.550 0.002 0.000 0.338 419 Y C 0.796 176.732 175.900 0.059 0.000 0.965 419 Y CA -0.253 57.889 58.100 0.070 0.000 1.159 419 Y CB 0.887 39.405 38.460 0.096 0.000 1.157 419 Y HN 0.026 nan 8.280 nan 0.000 0.486 420 E N 3.692 123.816 120.200 -0.127 0.000 2.758 420 E HA 0.239 4.587 4.350 -0.003 0.000 0.215 420 E C 0.213 176.754 176.600 -0.097 0.000 0.985 420 E CA -0.140 56.243 56.400 -0.029 0.000 1.102 420 E CB 0.835 30.524 29.700 -0.018 0.000 1.042 420 E HN 0.654 nan 8.360 nan 0.000 0.480 421 A N 1.347 123.988 122.820 -0.299 0.000 2.840 421 A HA 0.301 4.619 4.320 -0.003 0.000 0.269 421 A C -0.033 177.593 177.584 0.071 0.000 1.439 421 A CA 0.039 51.975 52.037 -0.169 0.000 1.083 421 A CB 0.045 18.846 19.000 -0.332 0.000 1.019 421 A HN 0.105 nan 8.150 nan 0.000 0.607 422 V N -0.314 119.669 119.914 0.114 0.000 2.924 422 V HA 0.451 4.570 4.120 -0.003 0.000 0.300 422 V C -0.990 175.167 176.094 0.105 0.000 1.227 422 V CA -0.983 61.399 62.300 0.137 0.000 0.954 422 V CB 1.971 33.896 31.823 0.169 0.000 1.055 422 V HN 0.677 nan 8.190 nan 0.000 0.429 423 R N 6.305 126.877 120.500 0.120 0.000 2.500 423 R HA 0.549 4.887 4.340 -0.003 0.000 0.275 423 R C -2.482 173.864 176.300 0.076 0.000 1.051 423 R CA -1.670 54.462 56.100 0.052 0.000 1.088 423 R CB 0.915 31.186 30.300 -0.047 0.000 1.063 423 R HN 0.558 nan 8.270 nan 0.000 0.511 424 P HA -0.009 nan 4.420 nan 0.000 0.275 424 P C -0.469 176.806 177.300 -0.042 0.000 1.228 424 P CA -0.205 62.903 63.100 0.014 0.000 0.786 424 P CB 0.756 32.462 31.700 0.009 0.000 0.927 425 D N 1.444 121.859 120.400 0.025 0.000 2.158 425 D HA -0.194 4.444 4.640 -0.003 0.000 0.197 425 D C 1.642 177.903 176.300 -0.065 0.000 0.995 425 D CA 1.496 55.498 54.000 0.002 0.000 0.846 425 D CB -0.150 40.802 40.800 0.254 0.000 0.941 425 D HN 0.591 nan 8.370 nan 0.000 0.456 426 E N 0.131 120.337 120.200 0.010 0.000 2.110 426 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 426 E C 1.988 178.559 176.600 -0.049 0.000 0.988 426 E CA 0.921 57.333 56.400 0.020 0.000 0.804 426 E CB 0.045 29.765 29.700 0.032 0.000 0.745 426 E HN 0.204 nan 8.360 nan 0.000 0.458 427 A N 0.114 122.872 122.820 -0.104 0.000 1.969 427 A HA -0.107 4.211 4.320 -0.003 0.000 0.218 427 A C 2.283 179.741 177.584 -0.210 0.000 1.169 427 A CA 1.101 53.062 52.037 -0.126 0.000 0.635 427 A CB -0.216 18.716 19.000 -0.114 0.000 0.810 427 A HN 0.174 nan 8.150 nan 0.000 0.445 428 V N -1.879 117.794 119.914 -0.401 0.000 2.379 428 V HA -0.174 3.944 4.120 -0.003 0.000 0.243 428 V C 2.112 177.961 176.094 -0.408 0.000 1.035 428 V CA 1.485 63.440 62.300 -0.574 0.000 1.035 428 V CB -1.000 30.109 31.823 -1.191 0.000 0.673 428 V HN 0.700 nan 8.190 nan 0.000 0.457 429 Y N 0.546 120.783 120.300 -0.105 0.000 2.482 429 Y HA 0.465 5.014 4.550 -0.001 0.000 0.270 429 Y C 1.628 177.511 175.900 -0.028 0.000 1.152 429 Y CA 0.262 58.334 58.100 -0.046 0.000 1.292 429 Y CB -0.017 38.434 38.460 -0.015 0.000 1.070 429 Y HN 0.396 nan 8.280 nan 0.000 0.528 430 G N 1.803 110.646 108.800 0.072 0.000 2.750 430 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.228 430 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.228 430 G C -0.764 174.177 174.900 0.069 0.000 1.367 430 G CA -0.203 44.927 45.100 0.049 0.000 0.871 430 G HN 0.397 nan 8.290 nan 0.000 0.560 431 K N -0.743 119.685 120.400 0.046 0.000 2.444 431 K HA 0.795 5.113 4.320 -0.003 0.000 0.252 431 K C 1.011 177.630 176.600 0.032 0.000 0.993 431 K CA 0.043 56.356 56.287 0.044 0.000 0.847 431 K CB 1.610 34.133 32.500 0.037 0.000 1.340 431 K HN 2.558 nan 8.250 nan 0.000 0.446 432 G N 0.906 109.723 108.800 0.028 0.000 2.602 432 G HA2 -0.417 3.541 3.960 -0.003 0.000 0.306 432 G HA3 -0.417 3.541 3.960 -0.003 0.000 0.306 432 G C 1.004 175.914 174.900 0.016 0.000 1.301 432 G CA 1.096 46.208 45.100 0.019 0.000 0.974 432 G HN 1.217 nan 8.290 nan 0.000 0.547 433 A N -0.756 122.071 122.820 0.012 0.000 2.093 433 A HA -0.073 4.245 4.320 -0.003 0.000 0.222 433 A C 2.080 179.672 177.584 0.012 0.000 1.162 433 A CA 2.552 54.594 52.037 0.009 0.000 0.655 433 A CB -0.343 18.661 19.000 0.007 0.000 0.805 433 A HN 0.649 nan 8.150 nan 0.000 0.461 434 K N -0.918 119.492 120.400 0.017 0.000 2.410 434 K HA 0.095 4.414 4.320 -0.003 0.000 0.200 434 K C 0.561 177.180 176.600 0.031 0.000 1.023 434 K CA -0.266 56.033 56.287 0.020 0.000 1.149 434 K CB 0.236 32.746 32.500 0.017 0.000 0.859 434 K HN 0.382 nan 8.250 nan 0.000 0.514 435 R N 1.728 122.248 120.500 0.033 0.000 2.248 435 R HA 0.255 4.593 4.340 -0.003 0.000 0.337 435 R C -1.080 175.245 176.300 0.041 0.000 1.085 435 R CA -0.021 56.110 56.100 0.051 0.000 0.934 435 R CB 0.363 30.687 30.300 0.042 0.000 1.034 435 R HN 0.056 nan 8.270 nan 0.000 0.465 436 A N 3.582 126.443 122.820 0.069 0.000 2.527 436 A HA 0.511 4.829 4.320 -0.003 0.000 0.293 436 A C -1.067 176.584 177.584 0.113 0.000 1.117 436 A CA -0.761 51.309 52.037 0.056 0.000 0.723 436 A CB 1.804 20.829 19.000 0.043 0.000 1.313 436 A HN 0.428 nan 8.150 nan 0.000 0.411 437 V N 2.575 122.535 119.914 0.076 0.000 2.488 437 V HA 0.317 4.436 4.120 -0.003 0.000 0.277 437 V C -1.825 174.346 176.094 0.130 0.000 1.046 437 V CA -0.753 61.626 62.300 0.132 0.000 0.986 437 V CB 0.433 32.291 31.823 0.058 0.000 0.989 437 V HN 0.844 nan 8.190 nan 0.000 0.475 438 P HA 0.235 nan 4.420 nan 0.000 0.275 438 P C -0.488 176.845 177.300 0.055 0.000 1.266 438 P CA -0.633 62.511 63.100 0.074 0.000 0.793 438 P CB 0.405 32.125 31.700 0.033 0.000 1.074 439 D N -0.115 120.300 120.400 0.025 0.000 2.378 439 D HA -0.049 4.590 4.640 -0.003 0.000 0.238 439 D C 1.300 177.599 176.300 -0.001 0.000 1.180 439 D CA 0.076 54.084 54.000 0.015 0.000 0.895 439 D CB 0.273 41.075 40.800 0.003 0.000 1.192 439 D HN 0.478 nan 8.370 nan 0.000 0.438 440 E N 0.786 120.982 120.200 -0.007 0.000 2.114 440 E HA -0.190 4.158 4.350 -0.003 0.000 0.199 440 E C -0.952 175.564 176.600 -0.141 0.000 1.008 440 E CA 1.205 57.566 56.400 -0.064 0.000 0.810 440 E CB -0.317 29.370 29.700 -0.022 0.000 0.739 440 E HN 0.283 nan 8.360 nan 0.000 0.456 441 P HA -0.142 nan 4.420 nan 0.000 0.216 441 P C 1.406 178.681 177.300 -0.041 0.000 1.153 441 P CA 1.033 64.106 63.100 -0.045 0.000 0.848 441 P CB 0.093 31.781 31.700 -0.020 0.000 0.787 442 V N -0.672 119.216 119.914 -0.042 0.000 2.379 442 V HA -0.172 3.946 4.120 -0.003 0.000 0.245 442 V C 2.349 178.415 176.094 -0.047 0.000 1.044 442 V CA 1.294 63.571 62.300 -0.040 0.000 1.036 442 V CB -1.137 30.661 31.823 -0.043 0.000 0.664 442 V HN 0.042 nan 8.190 nan 0.000 0.453 443 L N 1.111 122.306 121.223 -0.047 0.000 1.994 443 L HA -0.077 4.261 4.340 -0.003 0.000 0.208 443 L C 2.489 179.291 176.870 -0.112 0.000 1.071 443 L CA 2.480 57.324 54.840 0.006 0.000 0.745 443 L CB -1.007 41.089 42.059 0.061 0.000 0.892 443 L HN 0.208 nan 8.230 nan 0.000 0.431 444 A N -0.624 121.929 122.820 -0.444 0.000 1.908 444 A HA -0.316 4.003 4.320 -0.003 0.000 0.218 444 A C 2.326 179.571 177.584 -0.564 0.000 1.181 444 A CA 2.020 53.547 52.037 -0.849 0.000 0.627 444 A CB -0.877 17.407 19.000 -1.193 0.000 0.818 444 A HN 0.675 nan 8.150 nan 0.000 0.445 445 E N -1.331 118.709 120.200 -0.268 0.000 2.110 445 E HA -0.283 4.065 4.350 -0.003 0.000 0.193 445 E C 1.901 178.447 176.600 -0.089 0.000 0.988 445 E CA 1.464 57.781 56.400 -0.139 0.000 0.804 445 E CB -0.280 29.472 29.700 0.087 0.000 0.745 445 E HN 0.764 nan 8.360 nan 0.000 0.458 446 H N 0.652 119.638 119.070 -0.139 0.000 2.293 446 H HA -0.074 4.479 4.556 -0.004 0.000 0.300 446 H C 1.971 177.255 175.328 -0.074 0.000 1.082 446 H CA 2.094 58.079 56.048 -0.106 0.000 1.308 446 H CB -0.337 29.342 29.762 -0.138 0.000 1.375 446 H HN 0.177 nan 8.280 nan 0.000 0.495 447 L N -0.605 120.542 121.223 -0.127 0.000 2.079 447 L HA -0.154 4.185 4.340 -0.003 0.000 0.210 447 L C 2.571 179.361 176.870 -0.134 0.000 1.081 447 L CA 1.103 55.873 54.840 -0.117 0.000 0.752 447 L CB -0.555 41.562 42.059 0.097 0.000 0.896 447 L HN 0.207 nan 8.230 nan 0.000 0.433 448 V N -0.136 119.653 119.914 -0.207 0.000 2.358 448 V HA -0.234 3.884 4.120 -0.003 0.000 0.246 448 V C 2.628 178.655 176.094 -0.112 0.000 1.047 448 V CA 1.600 63.768 62.300 -0.220 0.000 1.035 448 V CB -0.549 30.974 31.823 -0.500 0.000 0.658 448 V HN 0.399 nan 8.190 nan 0.000 0.452 449 R N -0.123 120.320 120.500 -0.095 0.000 2.096 449 R HA -0.147 4.191 4.340 -0.003 0.000 0.235 449 R C 2.388 178.674 176.300 -0.023 0.000 1.127 449 R CA 1.357 57.453 56.100 -0.006 0.000 0.968 449 R CB -0.233 30.087 30.300 0.032 0.000 0.861 449 R HN 0.502 nan 8.270 nan 0.000 0.440 450 K N 0.077 120.394 120.400 -0.139 0.000 2.057 450 K HA -0.045 4.274 4.320 -0.003 0.000 0.206 450 K C 2.131 178.694 176.600 -0.061 0.000 1.050 450 K CA 1.294 57.489 56.287 -0.154 0.000 0.935 450 K CB -0.097 32.236 32.500 -0.279 0.000 0.715 450 K HN 0.115 nan 8.250 nan 0.000 0.439 451 A N 1.475 124.276 122.820 -0.031 0.000 1.933 451 A HA -0.104 4.214 4.320 -0.003 0.000 0.218 451 A C 2.348 179.975 177.584 0.073 0.000 1.175 451 A CA 1.801 53.859 52.037 0.035 0.000 0.628 451 A CB -0.654 18.362 19.000 0.026 0.000 0.814 451 A HN 0.330 nan 8.150 nan 0.000 0.444 452 A N -0.165 122.685 122.820 0.050 0.000 1.930 452 A HA 0.193 4.512 4.320 -0.003 0.000 0.217 452 A C 2.479 180.123 177.584 0.100 0.000 1.175 452 A CA 1.943 54.047 52.037 0.111 0.000 0.627 452 A CB -0.916 18.156 19.000 0.120 0.000 0.815 452 A HN 0.998 nan 8.150 nan 0.000 0.443 453 A N 0.013 122.814 122.820 -0.030 0.000 1.898 453 A HA -0.056 4.262 4.320 -0.003 0.000 0.216 453 A C 2.110 179.558 177.584 -0.226 0.000 1.181 453 A CA 1.453 53.261 52.037 -0.382 0.000 0.620 453 A CB -0.589 18.212 19.000 -0.330 0.000 0.819 453 A HN 0.489 nan 8.150 nan 0.000 0.442 454 I N -1.691 118.859 120.570 -0.033 0.000 2.179 454 I HA -0.295 3.873 4.170 -0.003 0.000 0.242 454 I C 2.544 178.732 176.117 0.117 0.000 1.088 454 I CA 1.517 62.860 61.300 0.071 0.000 1.357 454 I CB -0.380 37.715 38.000 0.159 0.000 1.051 454 I HN 0.717 nan 8.210 nan 0.000 0.409 455 W N 2.198 123.475 121.300 -0.039 0.000 2.338 455 W HA -0.297 4.359 4.660 -0.008 0.000 0.304 455 W C 2.393 178.872 176.519 -0.066 0.000 1.212 455 W CA 2.168 59.495 57.345 -0.031 0.000 1.264 455 W CB -0.004 29.458 29.460 0.002 0.000 1.142 455 W HN 0.199 nan 8.180 nan 0.000 0.512 456 E N 0.579 120.799 120.200 0.034 0.000 2.112 456 E HA -0.147 4.201 4.350 -0.003 0.000 0.190 456 E C 2.181 178.707 176.600 -0.124 0.000 0.979 456 E CA 1.487 57.844 56.400 -0.072 0.000 0.814 456 E CB -0.883 28.814 29.700 -0.007 0.000 0.762 456 E HN 0.337 nan 8.360 nan 0.000 0.460 457 L N 0.514 121.655 121.223 -0.137 0.000 2.418 457 L HA 0.083 4.421 4.340 -0.003 0.000 0.218 457 L C 2.433 179.285 176.870 -0.030 0.000 1.125 457 L CA 0.735 55.567 54.840 -0.014 0.000 0.835 457 L CB -0.346 41.695 42.059 -0.031 0.000 0.953 457 L HN 0.256 nan 8.230 nan 0.000 0.454 458 E N 0.953 120.972 120.200 -0.301 0.000 2.033 458 E HA -0.331 4.017 4.350 -0.003 0.000 0.199 458 E C 2.298 178.608 176.600 -0.483 0.000 1.011 458 E CA 1.639 57.569 56.400 -0.784 0.000 0.815 458 E CB 0.059 29.234 29.700 -0.875 0.000 0.755 458 E HN 0.158 nan 8.360 nan 0.000 0.451 459 R N 0.540 120.851 120.500 -0.315 0.000 2.080 459 R HA -0.084 4.255 4.340 -0.003 0.000 0.236 459 R C -0.849 175.403 176.300 -0.081 0.000 1.137 459 R CA 2.058 58.041 56.100 -0.196 0.000 0.943 459 R CB -1.492 28.701 30.300 -0.179 0.000 0.846 459 R HN 0.266 nan 8.270 nan 0.000 0.431 460 P HA -0.080 nan 4.420 nan 0.000 0.215 460 P C 1.001 178.307 177.300 0.010 0.000 1.153 460 P CA 1.275 64.378 63.100 0.005 0.000 0.853 460 P CB -0.152 31.576 31.700 0.046 0.000 0.788 461 F N -1.016 118.923 119.950 -0.018 0.000 2.113 461 F HA -0.101 4.423 4.527 -0.005 0.000 0.297 461 F C 2.278 178.121 175.800 0.071 0.000 1.103 461 F CA 1.258 59.304 58.000 0.077 0.000 1.248 461 F CB -1.243 37.905 39.000 0.246 0.000 0.999 461 F HN -0.213 nan 8.300 nan 0.000 0.475 462 L N -0.468 120.859 121.223 0.173 0.000 2.083 462 L HA -0.239 4.100 4.340 -0.003 0.000 0.209 462 L C 2.028 178.922 176.870 0.040 0.000 1.083 462 L CA 1.203 56.103 54.840 0.101 0.000 0.752 462 L CB -0.647 41.401 42.059 -0.018 0.000 0.899 462 L HN 0.069 nan 8.230 nan 0.000 0.433 463 D N -0.261 120.139 120.400 -0.000 0.000 2.117 463 D HA -0.222 4.416 4.640 -0.003 0.000 0.197 463 D C 2.054 178.339 176.300 -0.025 0.000 0.987 463 D CA 1.173 55.160 54.000 -0.021 0.000 0.829 463 D CB 0.021 40.799 40.800 -0.037 0.000 0.961 463 D HN 0.351 nan 8.370 nan 0.000 0.460 464 E N 0.111 120.286 120.200 -0.042 0.000 2.106 464 E HA -0.100 4.248 4.350 -0.003 0.000 0.192 464 E C 2.263 178.846 176.600 -0.029 0.000 0.984 464 E CA 0.335 56.699 56.400 -0.060 0.000 0.806 464 E CB -0.035 29.589 29.700 -0.127 0.000 0.750 464 E HN 0.201 nan 8.360 nan 0.000 0.458 465 L N 0.394 121.625 121.223 0.012 0.000 2.042 465 L HA -0.189 4.150 4.340 -0.003 0.000 0.210 465 L C 2.801 179.676 176.870 0.008 0.000 1.076 465 L CA 1.179 56.039 54.840 0.033 0.000 0.749 465 L CB -0.341 41.776 42.059 0.097 0.000 0.893 465 L HN 0.081 nan 8.230 nan 0.000 0.432 466 R N 0.508 121.012 120.500 0.006 0.000 2.081 466 R HA -0.122 4.217 4.340 -0.003 0.000 0.235 466 R C 2.355 178.639 176.300 -0.027 0.000 1.131 466 R CA 1.498 57.593 56.100 -0.009 0.000 0.960 466 R CB -0.257 30.038 30.300 -0.008 0.000 0.856 466 R HN 0.178 nan 8.270 nan 0.000 0.436 467 R N -0.143 120.340 120.500 -0.028 0.000 2.105 467 R HA -0.044 4.294 4.340 -0.003 0.000 0.239 467 R C 1.221 177.495 176.300 -0.044 0.000 1.135 467 R CA 1.506 57.586 56.100 -0.033 0.000 0.967 467 R CB -0.314 29.968 30.300 -0.030 0.000 0.861 467 R HN 0.259 nan 8.270 nan 0.000 0.442 468 N N 0.818 119.486 118.700 -0.052 0.000 2.461 468 N HA -0.051 4.687 4.740 -0.003 0.000 0.188 468 N C -0.475 174.976 175.510 -0.098 0.000 1.134 468 N CA 0.426 53.429 53.050 -0.078 0.000 0.878 468 N CB 0.200 38.635 38.487 -0.086 0.000 0.972 468 N HN 0.206 nan 8.380 nan 0.000 0.456 469 E N -0.779 119.362 120.200 -0.099 0.000 2.637 469 E HA -0.265 4.083 4.350 -0.003 0.000 0.265 469 E C -0.205 176.336 176.600 -0.097 0.000 1.073 469 E CA 0.301 56.606 56.400 -0.159 0.000 0.778 469 E CB -1.611 27.876 29.700 -0.355 0.000 1.362 469 E HN 0.525 nan 8.360 nan 0.000 0.413 470 Q N -0.387 119.400 119.800 -0.021 0.000 2.194 470 Q HA -0.009 4.329 4.340 -0.003 0.000 0.214 470 Q C 1.349 177.379 176.000 0.050 0.000 0.838 470 Q CA 0.279 56.103 55.803 0.035 0.000 0.972 470 Q CB 0.474 29.227 28.738 0.025 0.000 1.131 470 Q HN 0.374 nan 8.270 nan 0.000 0.498 471 D N 1.144 121.567 120.400 0.039 0.000 2.097 471 D HA -0.217 4.421 4.640 -0.003 0.000 0.195 471 D C 1.535 177.869 176.300 0.056 0.000 0.989 471 D CA 1.029 55.060 54.000 0.053 0.000 0.827 471 D CB -0.129 40.694 40.800 0.037 0.000 0.966 471 D HN 0.157 nan 8.370 nan 0.000 0.456 472 R N -0.302 120.229 120.500 0.052 0.000 2.115 472 R HA 0.001 4.339 4.340 -0.003 0.000 0.230 472 R C 2.445 178.777 176.300 0.054 0.000 1.111 472 R CA 0.367 56.498 56.100 0.051 0.000 0.976 472 R CB -0.355 29.979 30.300 0.057 0.000 0.870 472 R HN 0.151 nan 8.270 nan 0.000 0.445 473 L N 0.984 122.247 121.223 0.067 0.000 2.042 473 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 473 L C 1.962 178.860 176.870 0.047 0.000 1.076 473 L CA 1.553 56.427 54.840 0.058 0.000 0.749 473 L CB -0.451 41.649 42.059 0.067 0.000 0.893 473 L HN 0.135 nan 8.230 nan 0.000 0.432 474 L N -1.669 119.585 121.223 0.053 0.000 2.023 474 L HA -0.064 4.274 4.340 -0.003 0.000 0.205 474 L C 2.264 179.152 176.870 0.029 0.000 1.073 474 L CA 1.683 56.549 54.840 0.043 0.000 0.745 474 L CB -0.567 41.531 42.059 0.065 0.000 0.900 474 L HN 0.048 nan 8.230 nan 0.000 0.435 475 V N -0.290 119.649 119.914 0.042 0.000 2.453 475 V HA -0.178 3.940 4.120 -0.003 0.000 0.247 475 V C 2.161 178.265 176.094 0.016 0.000 1.048 475 V CA 1.978 64.297 62.300 0.032 0.000 1.049 475 V CB -0.599 31.250 31.823 0.044 0.000 0.672 475 V HN 0.513 nan 8.190 nan 0.000 0.457 476 E N -1.156 119.055 120.200 0.018 0.000 2.460 476 E HA 0.131 4.480 4.350 -0.003 0.000 0.200 476 E C 1.537 178.140 176.600 0.005 0.000 1.011 476 E CA 0.134 56.540 56.400 0.010 0.000 0.912 476 E CB 0.675 30.383 29.700 0.013 0.000 0.953 476 E HN 0.436 nan 8.360 nan 0.000 0.494 477 L N 0.228 121.456 121.223 0.009 0.000 2.919 477 L HA 0.109 4.447 4.340 -0.003 0.000 0.169 477 L C 1.823 178.694 176.870 0.002 0.000 1.228 477 L CA 0.488 55.331 54.840 0.006 0.000 0.862 477 L CB 0.251 42.317 42.059 0.012 0.000 1.313 477 L HN -0.217 nan 8.230 nan 0.000 0.526 478 E N 0.133 120.340 120.200 0.012 0.000 2.051 478 E HA -0.260 4.088 4.350 -0.003 0.000 0.192 478 E C 2.025 178.610 176.600 -0.025 0.000 0.991 478 E CA 1.606 58.010 56.400 0.006 0.000 0.799 478 E CB -0.286 29.434 29.700 0.033 0.000 0.748 478 E HN 0.597 nan 8.360 nan 0.000 0.449 479 Q N -0.263 119.517 119.800 -0.033 0.000 2.050 479 Q HA -0.100 4.238 4.340 -0.003 0.000 0.202 479 Q C -0.539 175.433 176.000 -0.046 0.000 0.980 479 Q CA 1.461 57.232 55.803 -0.054 0.000 0.840 479 Q CB -0.804 27.902 28.738 -0.053 0.000 0.898 479 Q HN 0.234 nan 8.270 nan 0.000 0.424 480 P HA -0.154 nan 4.420 nan 0.000 0.217 480 P C 1.225 178.505 177.300 -0.034 0.000 1.150 480 P CA 0.840 63.921 63.100 -0.033 0.000 0.832 480 P CB 0.019 31.704 31.700 -0.024 0.000 0.787 481 L N -0.558 120.646 121.223 -0.031 0.000 2.083 481 L HA -0.108 4.230 4.340 -0.003 0.000 0.209 481 L C 2.388 179.235 176.870 -0.039 0.000 1.083 481 L CA 1.862 56.680 54.840 -0.036 0.000 0.752 481 L CB -1.503 40.538 42.059 -0.031 0.000 0.899 481 L HN -0.097 nan 8.230 nan 0.000 0.433 482 S N -1.241 114.433 115.700 -0.042 0.000 2.374 482 S HA -0.224 4.245 4.470 -0.003 0.000 0.227 482 S C 2.090 176.670 174.600 -0.034 0.000 1.037 482 S CA 1.827 60.000 58.200 -0.044 0.000 1.024 482 S CB -0.399 62.756 63.200 -0.074 0.000 0.861 482 S HN 0.684 nan 8.310 nan 0.000 0.456 483 S N 1.039 116.713 115.700 -0.042 0.000 2.383 483 S HA 0.077 4.545 4.470 -0.003 0.000 0.227 483 S C 1.743 176.332 174.600 -0.017 0.000 1.026 483 S CA 1.253 59.429 58.200 -0.040 0.000 0.981 483 S CB -0.371 62.799 63.200 -0.050 0.000 0.818 483 S HN 0.540 nan 8.310 nan 0.000 0.472 484 I N 1.308 121.867 120.570 -0.018 0.000 2.252 484 I HA -0.141 4.027 4.170 -0.003 0.000 0.245 484 I C 1.974 178.098 176.117 0.013 0.000 1.102 484 I CA 1.019 62.313 61.300 -0.010 0.000 1.385 484 I CB -0.343 37.640 38.000 -0.029 0.000 1.064 484 I HN 0.231 nan 8.210 nan 0.000 0.414 485 L N 0.522 121.750 121.223 0.009 0.000 2.083 485 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 485 L C 2.859 179.849 176.870 0.200 0.000 1.083 485 L CA 1.199 56.080 54.840 0.068 0.000 0.752 485 L CB -0.737 41.359 42.059 0.061 0.000 0.899 485 L HN 0.231 nan 8.230 nan 0.000 0.433 486 A N 0.042 122.942 122.820 0.135 0.000 1.902 486 A HA -0.226 4.093 4.320 -0.003 0.000 0.217 486 A C 2.178 179.883 177.584 0.201 0.000 1.181 486 A CA 1.707 53.838 52.037 0.156 0.000 0.623 486 A CB -0.399 18.621 19.000 0.033 0.000 0.818 486 A HN 0.448 nan 8.150 nan 0.000 0.443 487 E N -0.793 119.486 120.200 0.131 0.000 2.072 487 E HA -0.159 4.189 4.350 -0.003 0.000 0.191 487 E C 2.099 178.809 176.600 0.183 0.000 0.985 487 E CA 1.413 57.895 56.400 0.136 0.000 0.801 487 E CB -0.245 29.487 29.700 0.053 0.000 0.750 487 E HN 0.669 nan 8.360 nan 0.000 0.452 488 M N 0.471 120.184 119.600 0.188 0.000 2.086 488 M HA -0.175 4.303 4.480 -0.003 0.000 0.261 488 M C 2.064 178.552 176.300 0.313 0.000 1.067 488 M CA 1.527 56.962 55.300 0.225 0.000 1.116 488 M CB -0.147 32.585 32.600 0.221 0.000 1.348 488 M HN 0.042 nan 8.290 nan 0.000 0.407 489 E N -0.137 120.323 120.200 0.433 0.000 2.051 489 E HA -0.211 4.138 4.350 -0.003 0.000 0.192 489 E C 1.829 178.769 176.600 0.565 0.000 0.991 489 E CA 1.329 58.036 56.400 0.512 0.000 0.799 489 E CB -0.299 29.799 29.700 0.663 0.000 0.748 489 E HN 0.387 nan 8.360 nan 0.000 0.449 490 F N 1.616 121.781 119.950 0.358 0.000 2.134 490 F HA -0.151 4.374 4.527 -0.003 0.000 0.299 490 F C 2.190 178.039 175.800 0.082 0.000 1.097 490 F CA 1.322 59.413 58.000 0.151 0.000 1.264 490 F CB -0.405 38.557 39.000 -0.063 0.000 1.001 490 F HN -0.061 nan 8.300 nan 0.000 0.479 491 A N 0.245 123.040 122.820 -0.041 0.000 1.902 491 A HA 0.270 4.589 4.320 -0.003 0.000 0.217 491 A C 1.715 179.191 177.584 -0.179 0.000 1.181 491 A CA 1.330 53.251 52.037 -0.194 0.000 0.623 491 A CB -1.556 17.372 19.000 -0.121 0.000 0.818 491 A HN 1.034 nan 8.150 nan 0.000 0.443 492 G N -2.504 106.216 108.800 -0.134 0.000 2.877 492 G HA2 0.007 3.965 3.960 -0.003 0.000 0.279 492 G HA3 0.007 3.965 3.960 -0.003 0.000 0.279 492 G C -0.468 174.306 174.900 -0.210 0.000 1.431 492 G CA -0.313 44.540 45.100 -0.412 0.000 0.883 492 G HN 1.170 nan 8.290 nan 0.000 0.547 493 V N 0.571 120.367 119.914 -0.196 0.000 2.487 493 V HA 0.578 4.696 4.120 -0.003 0.000 0.298 493 V C 0.439 176.491 176.094 -0.070 0.000 1.028 493 V CA -0.766 61.510 62.300 -0.041 0.000 0.860 493 V CB 1.699 33.591 31.823 0.115 0.000 0.991 493 V HN 0.989 nan 8.190 nan 0.000 0.427 494 K N 3.588 123.956 120.400 -0.052 0.000 2.412 494 K HA 0.411 4.729 4.320 -0.003 0.000 0.281 494 K C -0.862 175.678 176.600 -0.099 0.000 1.027 494 K CA 0.239 56.479 56.287 -0.078 0.000 0.989 494 K CB 0.841 33.305 32.500 -0.061 0.000 0.935 494 K HN 0.464 nan 8.250 nan 0.000 0.475 495 V N 3.913 123.733 119.914 -0.156 0.000 2.555 495 V HA 0.187 4.305 4.120 -0.003 0.000 0.302 495 V C -0.608 175.393 176.094 -0.156 0.000 1.038 495 V CA -0.910 61.242 62.300 -0.248 0.000 0.887 495 V CB 1.751 33.385 31.823 -0.315 0.000 0.991 495 V HN 0.803 nan 8.190 nan 0.000 0.434 496 D N 3.009 123.321 120.400 -0.146 0.000 2.494 496 D HA 0.100 4.739 4.640 -0.003 0.000 0.217 496 D C 1.476 177.721 176.300 -0.092 0.000 1.153 496 D CA 0.203 54.151 54.000 -0.086 0.000 0.954 496 D CB 1.261 42.029 40.800 -0.053 0.000 1.034 496 D HN 0.755 nan 8.370 nan 0.000 0.518 497 T N 1.014 115.519 114.554 -0.083 0.000 2.788 497 T HA -0.165 4.183 4.350 -0.003 0.000 0.268 497 T C 1.677 176.347 174.700 -0.051 0.000 1.044 497 T CA 0.657 62.715 62.100 -0.070 0.000 1.139 497 T CB 0.106 68.939 68.868 -0.057 0.000 0.867 497 T HN 0.132 nan 8.240 nan 0.000 0.454 498 K N 1.217 121.591 120.400 -0.043 0.000 2.057 498 K HA -0.012 4.306 4.320 -0.003 0.000 0.207 498 K C 2.526 179.105 176.600 -0.035 0.000 1.049 498 K CA 1.554 57.821 56.287 -0.033 0.000 0.931 498 K CB -0.464 32.020 32.500 -0.027 0.000 0.714 498 K HN 0.371 nan 8.250 nan 0.000 0.440 499 R N 1.429 121.905 120.500 -0.040 0.000 2.083 499 R HA -0.029 4.309 4.340 -0.003 0.000 0.237 499 R C 2.336 178.610 176.300 -0.043 0.000 1.137 499 R CA 1.170 57.245 56.100 -0.041 0.000 0.951 499 R CB -0.653 29.621 30.300 -0.042 0.000 0.851 499 R HN 0.128 nan 8.270 nan 0.000 0.434 500 L N 0.092 121.286 121.223 -0.049 0.000 2.017 500 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 500 L C 2.401 179.253 176.870 -0.030 0.000 1.073 500 L CA 1.870 56.686 54.840 -0.041 0.000 0.745 500 L CB -0.484 41.543 42.059 -0.053 0.000 0.894 500 L HN 0.358 nan 8.230 nan 0.000 0.432 501 E N -0.591 119.590 120.200 -0.031 0.000 2.160 501 E HA -0.299 4.049 4.350 -0.003 0.000 0.195 501 E C 2.102 178.688 176.600 -0.023 0.000 0.991 501 E CA 1.181 57.566 56.400 -0.025 0.000 0.810 501 E CB 0.056 29.742 29.700 -0.024 0.000 0.742 501 E HN 0.296 nan 8.360 nan 0.000 0.466 502 Q N 0.224 120.009 119.800 -0.026 0.000 2.137 502 Q HA -0.045 4.294 4.340 -0.003 0.000 0.198 502 Q C 1.878 177.862 176.000 -0.026 0.000 0.960 502 Q CA 1.374 57.163 55.803 -0.025 0.000 0.847 502 Q CB 0.033 28.755 28.738 -0.026 0.000 0.915 502 Q HN 0.259 nan 8.270 nan 0.000 0.448 503 M N -1.074 118.508 119.600 -0.029 0.000 2.117 503 M HA -0.050 4.428 4.480 -0.003 0.000 0.262 503 M C 2.019 178.305 176.300 -0.024 0.000 1.065 503 M CA 1.551 56.833 55.300 -0.030 0.000 1.114 503 M CB -0.551 32.031 32.600 -0.031 0.000 1.361 503 M HN 0.405 nan 8.290 nan 0.000 0.408 504 G N 0.604 109.392 108.800 -0.019 0.000 2.432 504 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.219 504 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.219 504 G C 1.611 176.499 174.900 -0.021 0.000 1.135 504 G CA 0.798 45.887 45.100 -0.018 0.000 0.767 504 G HN 0.413 nan 8.290 nan 0.000 0.550 505 K N 0.262 120.651 120.400 -0.020 0.000 2.057 505 K HA -0.004 4.314 4.320 -0.003 0.000 0.206 505 K C 2.418 179.007 176.600 -0.019 0.000 1.050 505 K CA 1.137 57.413 56.287 -0.017 0.000 0.935 505 K CB -0.093 32.398 32.500 -0.015 0.000 0.715 505 K HN 0.372 nan 8.250 nan 0.000 0.439 506 E N 0.679 120.867 120.200 -0.021 0.000 2.047 506 E HA -0.178 4.170 4.350 -0.003 0.000 0.191 506 E C 1.934 178.518 176.600 -0.027 0.000 0.987 506 E CA 0.890 57.278 56.400 -0.021 0.000 0.799 506 E CB -0.049 29.638 29.700 -0.021 0.000 0.752 506 E HN 0.064 nan 8.360 nan 0.000 0.449 507 L N 0.945 122.147 121.223 -0.034 0.000 2.042 507 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 507 L C 2.395 179.232 176.870 -0.055 0.000 1.076 507 L CA 1.837 56.646 54.840 -0.053 0.000 0.749 507 L CB -0.922 41.105 42.059 -0.053 0.000 0.893 507 L HN 0.080 nan 8.230 nan 0.000 0.432 508 A N -0.841 121.956 122.820 -0.038 0.000 1.940 508 A HA -0.237 4.081 4.320 -0.003 0.000 0.219 508 A C 2.219 179.791 177.584 -0.020 0.000 1.176 508 A CA 1.822 53.842 52.037 -0.029 0.000 0.631 508 A CB -0.459 18.530 19.000 -0.018 0.000 0.814 508 A HN 0.551 nan 8.150 nan 0.000 0.446 509 E N -0.434 119.755 120.200 -0.019 0.000 2.015 509 E HA -0.218 4.130 4.350 -0.003 0.000 0.191 509 E C 2.317 178.909 176.600 -0.014 0.000 0.991 509 E CA 1.347 57.741 56.400 -0.010 0.000 0.802 509 E CB -0.294 29.401 29.700 -0.007 0.000 0.759 509 E HN 0.743 nan 8.360 nan 0.000 0.447 510 Q N 0.695 120.479 119.800 -0.027 0.000 2.096 510 Q HA -0.161 4.177 4.340 -0.003 0.000 0.204 510 Q C 2.384 178.347 176.000 -0.061 0.000 0.982 510 Q CA 1.133 56.911 55.803 -0.041 0.000 0.850 510 Q CB -0.188 28.511 28.738 -0.066 0.000 0.901 510 Q HN 0.287 nan 8.270 nan 0.000 0.422 511 L N -0.060 121.121 121.223 -0.071 0.000 2.131 511 L HA -0.144 4.194 4.340 -0.003 0.000 0.210 511 L C 2.336 179.223 176.870 0.028 0.000 1.092 511 L CA 1.011 55.828 54.840 -0.039 0.000 0.759 511 L CB -0.692 41.324 42.059 -0.072 0.000 0.903 511 L HN 0.369 nan 8.230 nan 0.000 0.435 512 G N -0.853 107.953 108.800 0.010 0.000 2.421 512 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.216 512 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.216 512 G C 1.539 176.443 174.900 0.008 0.000 1.171 512 G CA 1.222 46.334 45.100 0.019 0.000 0.775 512 G HN 0.280 nan 8.290 nan 0.000 0.543 513 T N 1.073 115.629 114.554 0.005 0.000 2.643 513 T HA -0.126 4.223 4.350 -0.003 0.000 0.264 513 T C 2.548 177.244 174.700 -0.007 0.000 1.045 513 T CA 1.433 63.537 62.100 0.007 0.000 1.155 513 T CB -0.533 68.346 68.868 0.018 0.000 0.863 513 T HN 0.029 nan 8.240 nan 0.000 0.420 514 V N 1.689 121.603 119.914 0.001 0.000 2.324 514 V HA -0.229 3.889 4.120 -0.003 0.000 0.250 514 V C 2.551 178.583 176.094 -0.103 0.000 1.060 514 V CA 2.044 64.346 62.300 0.003 0.000 1.042 514 V CB -0.686 31.157 31.823 0.034 0.000 0.650 514 V HN 0.568 nan 8.190 nan 0.000 0.450 515 E N -0.501 119.621 120.200 -0.130 0.000 2.077 515 E HA -0.260 4.089 4.350 -0.003 0.000 0.193 515 E C 2.344 178.588 176.600 -0.595 0.000 0.989 515 E CA 1.262 57.404 56.400 -0.430 0.000 0.800 515 E CB -0.017 29.544 29.700 -0.231 0.000 0.746 515 E HN 0.544 nan 8.360 nan 0.000 0.452 516 Q N 0.349 120.022 119.800 -0.212 0.000 2.046 516 Q HA -0.169 4.169 4.340 -0.003 0.000 0.200 516 Q C 2.236 178.203 176.000 -0.056 0.000 0.975 516 Q CA 1.301 57.078 55.803 -0.044 0.000 0.836 516 Q CB -0.482 28.280 28.738 0.041 0.000 0.896 516 Q HN 0.103 nan 8.270 nan 0.000 0.428 517 R N 1.117 121.578 120.500 -0.065 0.000 2.103 517 R HA -0.081 4.258 4.340 -0.003 0.000 0.242 517 R C 2.158 178.434 176.300 -0.041 0.000 1.142 517 R CA 1.322 57.409 56.100 -0.022 0.000 0.960 517 R CB -0.776 29.522 30.300 -0.003 0.000 0.858 517 R HN 0.290 nan 8.270 nan 0.000 0.439 518 I N -0.313 120.156 120.570 -0.167 0.000 2.208 518 I HA -0.313 3.856 4.170 -0.003 0.000 0.245 518 I C 1.638 177.741 176.117 -0.023 0.000 1.097 518 I CA 1.371 62.570 61.300 -0.168 0.000 1.363 518 I CB -0.373 37.386 38.000 -0.403 0.000 1.051 518 I HN 0.181 nan 8.210 nan 0.000 0.413 519 Y N 0.588 120.902 120.300 0.024 0.000 2.314 519 Y HA -0.194 4.354 4.550 -0.003 0.000 0.293 519 Y C 2.555 178.499 175.900 0.074 0.000 1.129 519 Y CA 0.966 59.115 58.100 0.081 0.000 1.201 519 Y CB -0.834 37.636 38.460 0.017 0.000 0.999 519 Y HN 0.269 nan 8.280 nan 0.000 0.541 520 E N 0.473 120.784 120.200 0.185 0.000 2.077 520 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 520 E C 1.819 178.487 176.600 0.114 0.000 0.989 520 E CA 1.057 57.532 56.400 0.124 0.000 0.800 520 E CB -0.282 29.468 29.700 0.084 0.000 0.746 520 E HN 0.445 nan 8.360 nan 0.000 0.452 521 L N -0.011 121.281 121.223 0.116 0.000 2.376 521 L HA 0.002 4.340 4.340 -0.003 0.000 0.219 521 L C 2.199 179.141 176.870 0.120 0.000 1.133 521 L CA 0.680 55.608 54.840 0.147 0.000 0.816 521 L CB -0.047 42.116 42.059 0.172 0.000 0.933 521 L HN 0.190 nan 8.230 nan 0.000 0.449 522 A N -0.877 122.007 122.820 0.106 0.000 2.252 522 A HA 0.374 4.693 4.320 -0.003 0.000 0.213 522 A C 1.714 179.325 177.584 0.044 0.000 1.188 522 A CA 0.593 52.652 52.037 0.036 0.000 0.863 522 A CB 0.042 19.090 19.000 0.081 0.000 0.893 522 A HN 0.406 nan 8.150 nan 0.000 0.495 523 G N -0.450 108.403 108.800 0.089 0.000 2.153 523 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.252 523 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.252 523 G C -0.052 174.884 174.900 0.060 0.000 0.994 523 G CA 1.030 46.168 45.100 0.064 0.000 0.698 523 G HN 1.593 nan 8.290 nan 0.000 0.521 524 Q N -2.358 117.508 119.800 0.110 0.000 2.943 524 Q HA 0.589 4.927 4.340 -0.003 0.000 0.305 524 Q C -1.366 174.723 176.000 0.147 0.000 0.873 524 Q CA -1.079 54.771 55.803 0.079 0.000 0.773 524 Q CB 0.596 29.355 28.738 0.035 0.000 1.501 524 Q HN 0.262 nan 8.270 nan 0.000 0.442 525 E N 0.649 120.803 120.200 -0.076 0.000 2.204 525 E HA 0.705 5.053 4.350 -0.003 0.000 0.276 525 E C -1.064 175.546 176.600 0.017 0.000 0.974 525 E CA -0.604 55.514 56.400 -0.471 0.000 0.815 525 E CB 1.291 30.484 29.700 -0.845 0.000 1.119 525 E HN 0.448 nan 8.360 nan 0.000 0.393 526 F N -0.834 119.038 119.950 -0.130 0.000 2.713 526 F HA 0.351 4.876 4.527 -0.003 0.000 0.311 526 F C -0.964 174.897 175.800 0.102 0.000 1.141 526 F CA -1.461 56.543 58.000 0.006 0.000 0.939 526 F CB 0.771 39.791 39.000 0.034 0.000 1.325 526 F HN 0.158 nan 8.300 nan 0.000 0.453 527 N N 2.202 120.941 118.700 0.065 0.000 2.415 527 N HA 0.225 4.963 4.740 -0.003 0.000 0.250 527 N C 0.920 176.392 175.510 -0.063 0.000 1.127 527 N CA 0.024 53.058 53.050 -0.027 0.000 0.945 527 N CB 0.483 39.002 38.487 0.054 0.000 1.196 527 N HN 0.809 nan 8.380 nan 0.000 0.499 528 I N 2.635 123.000 120.570 -0.340 0.000 2.335 528 I HA -0.279 3.890 4.170 -0.003 0.000 0.251 528 I C 0.939 177.073 176.117 0.029 0.000 1.129 528 I CA 0.936 62.061 61.300 -0.291 0.000 1.402 528 I CB -0.161 37.407 38.000 -0.719 0.000 1.069 528 I HN 0.408 nan 8.210 nan 0.000 0.424 529 N N 0.507 119.257 118.700 0.084 0.000 2.571 529 N HA -0.050 4.688 4.740 -0.003 0.000 0.189 529 N C 0.124 175.701 175.510 0.112 0.000 1.154 529 N CA 0.338 53.468 53.050 0.134 0.000 0.907 529 N CB 0.018 38.581 38.487 0.127 0.000 0.977 529 N HN 0.295 nan 8.380 nan 0.000 0.449 530 S N -0.955 114.817 115.700 0.120 0.000 2.532 530 S HA 0.400 4.868 4.470 -0.003 0.000 0.318 530 S C -2.139 172.552 174.600 0.151 0.000 1.083 530 S CA -1.512 56.762 58.200 0.123 0.000 1.131 530 S CB 2.089 65.359 63.200 0.116 0.000 0.973 530 S HN -0.156 nan 8.310 nan 0.000 0.468 531 P HA -0.207 nan 4.420 nan 0.000 0.218 531 P C 1.461 178.871 177.300 0.184 0.000 1.146 531 P CA 1.121 64.320 63.100 0.165 0.000 0.820 531 P CB 0.154 31.940 31.700 0.143 0.000 0.778 532 K N 0.518 121.008 120.400 0.150 0.000 2.002 532 K HA -0.171 4.147 4.320 -0.003 0.000 0.209 532 K C 2.007 178.700 176.600 0.156 0.000 1.048 532 K CA 1.816 58.189 56.287 0.144 0.000 0.930 532 K CB -1.053 31.507 32.500 0.099 0.000 0.714 532 K HN 0.120 nan 8.250 nan 0.000 0.438 533 Q N -0.332 119.563 119.800 0.159 0.000 2.230 533 Q HA -0.037 4.301 4.340 -0.003 0.000 0.202 533 Q C 1.955 178.032 176.000 0.129 0.000 0.963 533 Q CA 1.026 56.928 55.803 0.164 0.000 0.866 533 Q CB -0.083 28.807 28.738 0.253 0.000 0.931 533 Q HN 0.261 nan 8.270 nan 0.000 0.452 534 L N 0.131 121.472 121.223 0.196 0.000 2.095 534 L HA 0.062 4.400 4.340 -0.003 0.000 0.204 534 L C 2.066 178.925 176.870 -0.018 0.000 1.080 534 L CA 1.874 56.794 54.840 0.133 0.000 0.759 534 L CB -0.837 41.350 42.059 0.213 0.000 0.914 534 L HN 0.121 nan 8.230 nan 0.000 0.439 535 G N -0.867 108.017 108.800 0.140 0.000 2.440 535 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.218 535 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.218 535 G C 1.682 176.603 174.900 0.036 0.000 1.154 535 G CA 1.111 46.366 45.100 0.260 0.000 0.767 535 G HN 0.355 nan 8.290 nan 0.000 0.552 536 V N 0.985 120.941 119.914 0.069 0.000 2.427 536 V HA -0.100 4.019 4.120 -0.003 0.000 0.248 536 V C 2.617 178.600 176.094 -0.185 0.000 1.051 536 V CA 1.383 63.679 62.300 -0.006 0.000 1.048 536 V CB -0.285 31.549 31.823 0.017 0.000 0.666 536 V HN 0.298 nan 8.190 nan 0.000 0.456 537 I N -0.268 120.112 120.570 -0.317 0.000 2.202 537 I HA -0.176 3.992 4.170 -0.003 0.000 0.242 537 I C 2.386 178.238 176.117 -0.442 0.000 1.091 537 I CA 1.821 62.841 61.300 -0.467 0.000 1.368 537 I CB -0.943 36.544 38.000 -0.855 0.000 1.058 537 I HN 0.325 nan 8.210 nan 0.000 0.410 538 L N -0.750 120.159 121.223 -0.523 0.000 2.034 538 L HA -0.106 4.233 4.340 -0.003 0.000 0.203 538 L C 2.077 178.492 176.870 -0.758 0.000 1.074 538 L CA 1.194 55.598 54.840 -0.726 0.000 0.748 538 L CB -0.642 40.783 42.059 -1.057 0.000 0.905 538 L HN 0.055 nan 8.230 nan 0.000 0.439 539 F N -0.502 119.201 119.950 -0.411 0.000 2.773 539 F HA 0.102 4.627 4.527 -0.003 0.000 0.304 539 F C 1.824 177.392 175.800 -0.386 0.000 1.129 539 F CA 0.192 57.888 58.000 -0.506 0.000 1.378 539 F CB -0.169 38.239 39.000 -0.985 0.000 1.095 539 F HN 0.098 nan 8.300 nan 0.000 0.565 540 E N -0.385 119.709 120.200 -0.177 0.000 3.441 540 E HA 0.026 4.374 4.350 -0.003 0.000 0.195 540 E C 1.745 178.287 176.600 -0.098 0.000 1.172 540 E CA -0.114 56.233 56.400 -0.088 0.000 1.457 540 E CB 0.152 29.832 29.700 -0.033 0.000 1.388 540 E HN 0.067 nan 8.360 nan 0.000 0.551 541 K N 1.246 121.563 120.400 -0.138 0.000 2.057 541 K HA -0.026 4.293 4.320 -0.003 0.000 0.207 541 K C 1.836 178.361 176.600 -0.125 0.000 1.049 541 K CA 1.065 57.275 56.287 -0.128 0.000 0.931 541 K CB 0.095 32.495 32.500 -0.167 0.000 0.714 541 K HN 0.044 nan 8.250 nan 0.000 0.440 542 L N 0.605 121.718 121.223 -0.183 0.000 2.592 542 L HA 0.058 4.397 4.340 -0.003 0.000 0.227 542 L C 0.244 177.051 176.870 -0.105 0.000 1.127 542 L CA -0.013 54.733 54.840 -0.156 0.000 0.884 542 L CB 0.237 42.119 42.059 -0.295 0.000 1.065 542 L HN 0.267 nan 8.230 nan 0.000 0.457 543 Q N -0.131 119.602 119.800 -0.111 0.000 2.468 543 Q HA -0.207 4.132 4.340 -0.003 0.000 0.256 543 Q C 0.104 176.055 176.000 -0.082 0.000 0.984 543 Q CA 0.880 56.641 55.803 -0.070 0.000 1.110 543 Q CB -2.110 26.608 28.738 -0.033 0.000 1.527 543 Q HN 0.480 nan 8.270 nan 0.000 0.535 544 L N 2.220 123.358 121.223 -0.140 0.000 2.506 544 L HA 0.100 4.438 4.340 -0.003 0.000 0.281 544 L C -1.255 175.608 176.870 -0.012 0.000 1.228 544 L CA -1.062 53.682 54.840 -0.160 0.000 0.850 544 L CB -0.245 41.652 42.059 -0.270 0.000 1.110 544 L HN -0.091 nan 8.230 nan 0.000 0.496 545 P HA 0.053 nan 4.420 nan 0.000 0.276 545 P C -0.667 176.652 177.300 0.032 0.000 1.230 545 P CA -0.267 62.786 63.100 -0.078 0.000 0.776 545 P CB 1.073 32.635 31.700 -0.229 0.000 0.888 546 V N 5.678 125.549 119.914 -0.072 0.000 2.370 546 V HA 0.043 4.161 4.120 -0.003 0.000 0.257 546 V C 1.635 177.653 176.094 -0.127 0.000 1.064 546 V CA 0.245 62.393 62.300 -0.253 0.000 0.975 546 V CB -0.051 31.626 31.823 -0.243 0.000 1.067 546 V HN 0.479 nan 8.190 nan 0.000 0.485 547 L N 3.852 125.021 121.223 -0.089 0.000 2.585 547 L HA 0.380 4.718 4.340 -0.003 0.000 0.226 547 L C 0.785 177.640 176.870 -0.025 0.000 1.113 547 L CA 0.395 55.221 54.840 -0.024 0.000 0.876 547 L CB 0.026 42.103 42.059 0.029 0.000 1.072 547 L HN 0.591 nan 8.230 nan 0.000 0.468 548 K N 0.799 121.158 120.400 -0.069 0.000 2.600 548 K HA 0.322 4.640 4.320 -0.003 0.000 0.262 548 K C -1.561 174.994 176.600 -0.075 0.000 0.935 548 K CA -0.556 55.706 56.287 -0.040 0.000 0.866 548 K CB 2.038 34.541 32.500 0.005 0.000 1.354 548 K HN -0.157 nan 8.250 nan 0.000 0.419 549 K N 0.965 121.335 120.400 -0.049 0.000 2.280 549 K HA 0.521 4.839 4.320 -0.003 0.000 0.234 549 K C -0.541 176.042 176.600 -0.029 0.000 1.028 549 K CA -0.865 55.387 56.287 -0.058 0.000 0.882 549 K CB 1.898 34.355 32.500 -0.073 0.000 1.194 549 K HN 0.775 nan 8.250 nan 0.000 0.458 550 T N -2.307 112.224 114.554 -0.037 0.000 2.906 550 T HA 0.283 4.631 4.350 -0.003 0.000 0.295 550 T C 0.761 175.439 174.700 -0.036 0.000 1.075 550 T CA -1.023 61.067 62.100 -0.017 0.000 1.005 550 T CB 1.493 70.365 68.868 0.007 0.000 1.136 550 T HN 0.334 nan 8.240 nan 0.000 0.498 551 K N 0.960 121.347 120.400 -0.022 0.000 2.107 551 K HA -0.149 4.169 4.320 -0.003 0.000 0.211 551 K C 2.026 178.602 176.600 -0.041 0.000 1.049 551 K CA 2.163 58.433 56.287 -0.027 0.000 0.927 551 K CB -1.081 31.410 32.500 -0.014 0.000 0.714 551 K HN 0.785 nan 8.250 nan 0.000 0.452 552 T N -0.828 113.703 114.554 -0.039 0.000 3.009 552 T HA 0.138 4.487 4.350 -0.003 0.000 0.258 552 T C 1.198 175.839 174.700 -0.098 0.000 1.063 552 T CA 0.948 63.019 62.100 -0.049 0.000 1.139 552 T CB 0.447 69.303 68.868 -0.020 0.000 0.890 552 T HN 0.480 nan 8.240 nan 0.000 0.471 553 G N -0.441 108.284 108.800 -0.125 0.000 2.725 553 G HA2 0.402 4.360 3.960 -0.003 0.000 0.098 553 G HA3 0.402 4.360 3.960 -0.003 0.000 0.098 553 G C -1.651 173.092 174.900 -0.262 0.000 1.188 553 G CA -0.946 43.986 45.100 -0.279 0.000 1.237 553 G HN 0.253 nan 8.290 nan 0.000 0.596 554 Y N 0.856 121.133 120.300 -0.039 0.000 2.307 554 Y HA 0.620 5.168 4.550 -0.003 0.000 0.324 554 Y C 1.016 176.893 175.900 -0.038 0.000 1.238 554 Y CA -0.005 58.009 58.100 -0.143 0.000 1.280 554 Y CB 1.683 40.037 38.460 -0.176 0.000 1.248 554 Y HN 0.360 nan 8.280 nan 0.000 0.508 555 S N 0.539 116.283 115.700 0.073 0.000 2.525 555 S HA 0.305 4.774 4.470 -0.003 0.000 0.278 555 S C 0.409 175.153 174.600 0.240 0.000 1.234 555 S CA -0.248 58.023 58.200 0.117 0.000 1.058 555 S CB 0.266 63.500 63.200 0.058 0.000 0.983 555 S HN 0.820 nan 8.310 nan 0.000 0.495 556 T N 0.633 115.324 114.554 0.230 0.000 3.337 556 T HA 0.294 4.642 4.350 -0.003 0.000 0.299 556 T C 0.366 175.167 174.700 0.168 0.000 0.998 556 T CA -0.412 61.835 62.100 0.245 0.000 0.948 556 T CB 0.025 69.032 68.868 0.232 0.000 1.170 556 T HN 0.463 nan 8.240 nan 0.000 0.508 557 S N 0.685 116.470 115.700 0.141 0.000 2.568 557 S HA 0.517 4.985 4.470 -0.003 0.000 0.282 557 S C 1.953 176.620 174.600 0.110 0.000 1.338 557 S CA 0.135 58.402 58.200 0.112 0.000 1.045 557 S CB 0.457 63.714 63.200 0.095 0.000 0.873 557 S HN 0.646 nan 8.310 nan 0.000 0.516 558 A N 3.792 126.671 122.820 0.098 0.000 1.927 558 A HA -0.209 4.109 4.320 -0.003 0.000 0.220 558 A C 1.886 179.523 177.584 0.088 0.000 1.185 558 A CA 2.248 54.341 52.037 0.092 0.000 0.639 558 A CB -0.973 18.077 19.000 0.083 0.000 0.820 558 A HN 1.012 nan 8.150 nan 0.000 0.451 559 D N -0.231 120.218 120.400 0.082 0.000 2.218 559 D HA -0.103 4.535 4.640 -0.003 0.000 0.204 559 D C 1.706 178.056 176.300 0.084 0.000 0.976 559 D CA 1.642 55.687 54.000 0.075 0.000 0.853 559 D CB -0.673 40.166 40.800 0.065 0.000 0.939 559 D HN 0.295 nan 8.370 nan 0.000 0.481 560 V N 0.746 120.720 119.914 0.100 0.000 2.535 560 V HA -0.075 4.043 4.120 -0.003 0.000 0.246 560 V C 2.791 178.967 176.094 0.138 0.000 1.045 560 V CA 0.567 62.938 62.300 0.118 0.000 1.058 560 V CB -0.327 31.578 31.823 0.136 0.000 0.689 560 V HN 0.161 nan 8.190 nan 0.000 0.461 561 L N -0.154 121.147 121.223 0.131 0.000 2.046 561 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 561 L C 2.552 179.487 176.870 0.108 0.000 1.077 561 L CA 1.691 56.602 54.840 0.119 0.000 0.747 561 L CB -0.671 41.449 42.059 0.102 0.000 0.896 561 L HN 0.389 nan 8.230 nan 0.000 0.432 562 E N 0.335 120.592 120.200 0.095 0.000 2.204 562 E HA -0.223 4.125 4.350 -0.003 0.000 0.195 562 E C 1.942 178.598 176.600 0.093 0.000 0.990 562 E CA 0.979 57.428 56.400 0.082 0.000 0.821 562 E CB -0.001 29.738 29.700 0.066 0.000 0.750 562 E HN 0.466 nan 8.360 nan 0.000 0.477 563 K N 0.167 120.634 120.400 0.112 0.000 2.418 563 K HA 0.037 4.355 4.320 -0.003 0.000 0.195 563 K C 1.643 178.372 176.600 0.215 0.000 1.035 563 K CA 0.381 56.749 56.287 0.135 0.000 1.003 563 K CB 0.300 32.875 32.500 0.124 0.000 0.793 563 K HN 0.123 nan 8.250 nan 0.000 0.494 564 L N -0.568 120.783 121.223 0.214 0.000 2.616 564 L HA 0.189 4.527 4.340 -0.003 0.000 0.229 564 L C 2.179 179.223 176.870 0.289 0.000 1.110 564 L CA -0.074 54.951 54.840 0.308 0.000 0.884 564 L CB -0.099 42.062 42.059 0.170 0.000 1.115 564 L HN 0.043 nan 8.230 nan 0.000 0.481 565 A N 1.642 124.560 122.820 0.164 0.000 1.903 565 A HA -0.159 4.159 4.320 -0.003 0.000 0.219 565 A C -0.062 177.566 177.584 0.073 0.000 1.191 565 A CA 1.872 53.973 52.037 0.107 0.000 0.638 565 A CB -1.715 17.323 19.000 0.065 0.000 0.823 565 A HN 0.266 nan 8.150 nan 0.000 0.451 566 P HA -0.144 nan 4.420 nan 0.000 0.219 566 P C 0.721 177.908 177.300 -0.188 0.000 1.146 566 P CA 1.113 64.126 63.100 -0.144 0.000 0.808 566 P CB -0.169 31.366 31.700 -0.275 0.000 0.779 567 Y N -3.027 117.295 120.300 0.036 0.000 2.286 567 Y HA 0.001 4.550 4.550 -0.003 0.000 0.293 567 Y C 1.559 177.503 175.900 0.073 0.000 1.124 567 Y CA 1.021 59.149 58.100 0.046 0.000 1.178 567 Y CB -0.094 38.399 38.460 0.056 0.000 1.010 567 Y HN 0.032 nan 8.280 nan 0.000 0.536 568 H N -0.666 118.477 119.070 0.122 0.000 3.029 568 H HA 0.123 4.677 4.556 -0.003 0.000 0.358 568 H C 0.120 175.466 175.328 0.029 0.000 1.129 568 H CA -0.615 55.466 56.048 0.054 0.000 1.230 568 H CB 1.787 31.568 29.762 0.031 0.000 1.827 568 H HN 0.204 nan 8.280 nan 0.000 0.530 569 E N 3.857 124.121 120.200 0.107 0.000 2.333 569 E HA -0.101 4.247 4.350 -0.003 0.000 0.198 569 E C 1.629 178.356 176.600 0.213 0.000 1.007 569 E CA 0.660 57.132 56.400 0.121 0.000 0.845 569 E CB 0.257 29.967 29.700 0.017 0.000 0.766 569 E HN 0.629 nan 8.360 nan 0.000 0.507 570 I N -0.140 120.671 120.570 0.400 0.000 2.394 570 I HA -0.221 3.947 4.170 -0.003 0.000 0.251 570 I C 1.830 177.990 176.117 0.071 0.000 1.136 570 I CA 0.537 61.923 61.300 0.142 0.000 1.425 570 I CB 0.155 38.112 38.000 -0.073 0.000 1.079 570 I HN 0.031 nan 8.210 nan 0.000 0.425 571 V N 1.095 121.057 119.914 0.079 0.000 2.287 571 V HA -0.333 3.785 4.120 -0.003 0.000 0.248 571 V C 2.432 178.571 176.094 0.075 0.000 1.053 571 V CA 2.395 64.730 62.300 0.058 0.000 1.027 571 V CB -0.887 30.980 31.823 0.074 0.000 0.646 571 V HN 0.552 nan 8.190 nan 0.000 0.447 572 E N 0.431 120.678 120.200 0.078 0.000 2.085 572 E HA -0.270 4.078 4.350 -0.003 0.000 0.194 572 E C 2.102 178.759 176.600 0.094 0.000 0.994 572 E CA 1.697 58.138 56.400 0.068 0.000 0.801 572 E CB -0.160 29.566 29.700 0.042 0.000 0.743 572 E HN 0.630 nan 8.360 nan 0.000 0.453 573 N N 0.565 119.324 118.700 0.097 0.000 2.188 573 N HA -0.138 4.600 4.740 -0.003 0.000 0.184 573 N C 1.891 177.484 175.510 0.138 0.000 1.018 573 N CA 1.018 54.142 53.050 0.124 0.000 0.858 573 N CB -0.114 38.418 38.487 0.074 0.000 0.989 573 N HN 0.270 nan 8.380 nan 0.000 0.426 574 I N 1.706 122.335 120.570 0.099 0.000 2.226 574 I HA -0.192 3.977 4.170 -0.003 0.000 0.245 574 I C 2.354 178.573 176.117 0.170 0.000 1.100 574 I CA 0.781 62.147 61.300 0.110 0.000 1.374 574 I CB -1.171 36.874 38.000 0.075 0.000 1.057 574 I HN 0.091 nan 8.210 nan 0.000 0.413 575 L N -0.457 120.853 121.223 0.146 0.000 2.017 575 L HA -0.266 4.072 4.340 -0.003 0.000 0.208 575 L C 2.739 179.721 176.870 0.186 0.000 1.073 575 L CA 1.622 56.548 54.840 0.143 0.000 0.745 575 L CB -0.917 41.209 42.059 0.111 0.000 0.894 575 L HN 0.335 nan 8.230 nan 0.000 0.432 576 H N -1.308 117.805 119.070 0.073 0.000 2.353 576 H HA -0.270 4.284 4.556 -0.003 0.000 0.300 576 H C 2.329 177.692 175.328 0.059 0.000 1.090 576 H CA 1.845 57.925 56.048 0.055 0.000 1.327 576 H CB 0.089 29.881 29.762 0.049 0.000 1.383 576 H HN 0.302 nan 8.280 nan 0.000 0.508 577 Y N 1.570 121.864 120.300 -0.010 0.000 2.165 577 Y HA -0.215 4.334 4.550 -0.003 0.000 0.286 577 Y C 2.554 178.421 175.900 -0.056 0.000 1.155 577 Y CA 1.341 59.381 58.100 -0.100 0.000 1.164 577 Y CB -0.134 38.269 38.460 -0.094 0.000 0.978 577 Y HN 0.056 nan 8.280 nan 0.000 0.513 578 R N 0.349 120.884 120.500 0.059 0.000 2.081 578 R HA -0.219 4.119 4.340 -0.003 0.000 0.235 578 R C 2.310 178.580 176.300 -0.050 0.000 1.131 578 R CA 1.800 57.906 56.100 0.011 0.000 0.960 578 R CB -0.803 29.555 30.300 0.096 0.000 0.856 578 R HN 0.579 nan 8.270 nan 0.000 0.436 579 Q N 0.760 120.556 119.800 -0.008 0.000 1.993 579 Q HA -0.127 4.211 4.340 -0.003 0.000 0.202 579 Q C 2.286 178.249 176.000 -0.062 0.000 0.984 579 Q CA 1.382 57.190 55.803 0.008 0.000 0.837 579 Q CB -0.116 28.676 28.738 0.089 0.000 0.902 579 Q HN 0.277 nan 8.270 nan 0.000 0.423 580 L N 0.093 121.219 121.223 -0.161 0.000 2.012 580 L HA -0.149 4.189 4.340 -0.003 0.000 0.210 580 L C 2.544 179.284 176.870 -0.218 0.000 1.073 580 L CA 1.245 55.961 54.840 -0.206 0.000 0.748 580 L CB -0.911 40.955 42.059 -0.322 0.000 0.891 580 L HN 0.460 nan 8.230 nan 0.000 0.431 581 G N -0.100 108.485 108.800 -0.357 0.000 2.432 581 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.219 581 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.219 581 G C 1.659 176.462 174.900 -0.161 0.000 1.135 581 G CA 0.908 45.804 45.100 -0.340 0.000 0.767 581 G HN 0.208 nan 8.290 nan 0.000 0.550 582 K N 0.494 120.837 120.400 -0.096 0.000 2.025 582 K HA 0.117 4.435 4.320 -0.003 0.000 0.207 582 K C 2.426 179.062 176.600 0.060 0.000 1.049 582 K CA 0.864 57.143 56.287 -0.013 0.000 0.933 582 K CB -0.588 31.941 32.500 0.048 0.000 0.714 582 K HN 0.325 nan 8.250 nan 0.000 0.438 583 L N 0.386 121.677 121.223 0.113 0.000 2.017 583 L HA -0.196 4.142 4.340 -0.003 0.000 0.208 583 L C 2.728 179.676 176.870 0.130 0.000 1.073 583 L CA 1.610 56.587 54.840 0.229 0.000 0.745 583 L CB -0.581 41.540 42.059 0.103 0.000 0.894 583 L HN 0.330 nan 8.230 nan 0.000 0.432 584 Q N 0.092 119.900 119.800 0.014 0.000 1.993 584 Q HA -0.169 4.169 4.340 -0.003 0.000 0.202 584 Q C 2.289 178.273 176.000 -0.028 0.000 0.984 584 Q CA 2.495 58.288 55.803 -0.016 0.000 0.837 584 Q CB -0.150 28.549 28.738 -0.064 0.000 0.902 584 Q HN 0.346 nan 8.270 nan 0.000 0.423 585 S N -0.612 115.052 115.700 -0.060 0.000 2.338 585 S HA -0.119 4.349 4.470 -0.003 0.000 0.218 585 S C 2.027 176.556 174.600 -0.117 0.000 1.032 585 S CA 1.624 59.779 58.200 -0.076 0.000 0.999 585 S CB -0.737 62.415 63.200 -0.080 0.000 0.905 585 S HN 0.521 nan 8.310 nan 0.000 0.439 586 T N 0.805 115.233 114.554 -0.210 0.000 2.812 586 T HA 0.018 4.366 4.350 -0.003 0.000 0.264 586 T C 1.487 175.888 174.700 -0.498 0.000 1.042 586 T CA 1.260 63.105 62.100 -0.424 0.000 1.140 586 T CB -0.307 68.135 68.868 -0.709 0.000 0.870 586 T HN 0.451 nan 8.240 nan 0.000 0.445 587 Y N 0.223 120.534 120.300 0.018 0.000 2.239 587 Y HA 0.190 4.738 4.550 -0.003 0.000 0.293 587 Y C 2.420 178.336 175.900 0.026 0.000 1.126 587 Y CA -0.098 58.026 58.100 0.039 0.000 1.128 587 Y CB -0.197 38.290 38.460 0.046 0.000 1.066 587 Y HN -0.001 nan 8.280 nan 0.000 0.516 588 I N 1.059 121.718 120.570 0.148 0.000 2.072 588 I HA -0.252 3.916 4.170 -0.003 0.000 0.235 588 I C 2.055 178.188 176.117 0.026 0.000 1.058 588 I CA 1.793 63.133 61.300 0.068 0.000 1.320 588 I CB -1.368 36.653 38.000 0.035 0.000 1.047 588 I HN 0.370 nan 8.210 nan 0.000 0.397 589 E N 0.726 120.928 120.200 0.003 0.000 2.077 589 E HA -0.140 4.209 4.350 -0.003 0.000 0.193 589 E C 2.285 178.876 176.600 -0.016 0.000 0.989 589 E CA 1.196 57.588 56.400 -0.013 0.000 0.800 589 E CB -0.435 29.251 29.700 -0.023 0.000 0.746 589 E HN 0.601 nan 8.360 nan 0.000 0.452 590 G N 1.397 110.181 108.800 -0.027 0.000 2.418 590 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.217 590 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.217 590 G C 1.536 176.438 174.900 0.003 0.000 1.158 590 G CA 0.372 45.452 45.100 -0.032 0.000 0.771 590 G HN 0.065 nan 8.290 nan 0.000 0.545 591 L N 0.303 121.548 121.223 0.037 0.000 2.072 591 L HA 0.238 4.577 4.340 -0.003 0.000 0.205 591 L C 2.749 179.622 176.870 0.005 0.000 1.079 591 L CA 1.042 55.914 54.840 0.053 0.000 0.752 591 L CB -0.508 41.608 42.059 0.095 0.000 0.906 591 L HN 0.163 nan 8.230 nan 0.000 0.436 592 L N -1.023 120.197 121.223 -0.006 0.000 2.265 592 L HA -0.218 4.121 4.340 -0.003 0.000 0.215 592 L C 2.301 179.160 176.870 -0.017 0.000 1.117 592 L CA 1.000 55.828 54.840 -0.021 0.000 0.782 592 L CB -0.427 41.620 42.059 -0.020 0.000 0.914 592 L HN 0.252 nan 8.230 nan 0.000 0.441 593 K N -0.389 120.003 120.400 -0.013 0.000 2.228 593 K HA -0.056 4.262 4.320 -0.003 0.000 0.202 593 K C 1.754 178.346 176.600 -0.012 0.000 1.051 593 K CA 1.227 57.505 56.287 -0.014 0.000 0.960 593 K CB 0.172 32.663 32.500 -0.015 0.000 0.743 593 K HN 0.321 nan 8.250 nan 0.000 0.458 594 V N -2.080 117.830 119.914 -0.007 0.000 3.660 594 V HA 0.121 4.240 4.120 -0.003 0.000 0.276 594 V C 0.788 176.882 176.094 0.001 0.000 1.317 594 V CA -0.422 61.877 62.300 -0.002 0.000 1.097 594 V CB -0.022 31.805 31.823 0.006 0.000 0.863 594 V HN -0.206 nan 8.190 nan 0.000 0.438 595 V N 2.972 122.879 119.914 -0.011 0.000 2.740 595 V HA 0.214 4.333 4.120 -0.003 0.000 0.303 595 V C 0.800 176.895 176.094 0.003 0.000 1.054 595 V CA -0.193 62.096 62.300 -0.018 0.000 1.106 595 V CB 0.373 32.169 31.823 -0.046 0.000 0.957 595 V HN 0.491 nan 8.190 nan 0.000 0.486 596 R N 5.416 125.936 120.500 0.032 0.000 2.267 596 R HA 0.202 4.540 4.340 -0.003 0.000 0.319 596 R C -1.793 174.521 176.300 0.023 0.000 1.067 596 R CA -1.744 54.384 56.100 0.046 0.000 0.936 596 R CB 0.724 31.097 30.300 0.123 0.000 1.006 596 R HN 0.481 nan 8.270 nan 0.000 0.452 597 P HA -0.208 nan 4.420 nan 0.000 0.216 597 P C 0.790 178.094 177.300 0.007 0.000 1.150 597 P CA 1.349 64.449 63.100 0.001 0.000 0.843 597 P CB 0.210 31.908 31.700 -0.003 0.000 0.787 598 D N -1.254 119.158 120.400 0.020 0.000 2.149 598 D HA -0.103 4.535 4.640 -0.003 0.000 0.201 598 D C 1.476 177.789 176.300 0.022 0.000 0.972 598 D CA 2.084 56.099 54.000 0.024 0.000 0.835 598 D CB -1.283 39.540 40.800 0.038 0.000 0.966 598 D HN 0.255 nan 8.370 nan 0.000 0.476 599 T N -3.412 111.164 114.554 0.036 0.000 3.001 599 T HA 0.193 4.541 4.350 -0.003 0.000 0.251 599 T C 0.813 175.507 174.700 -0.010 0.000 1.040 599 T CA -0.184 61.928 62.100 0.019 0.000 0.985 599 T CB 0.066 68.968 68.868 0.056 0.000 1.011 599 T HN 0.124 nan 8.240 nan 0.000 0.509 600 K N 0.806 121.201 120.400 -0.008 0.000 3.129 600 K HA -0.145 4.173 4.320 -0.003 0.000 0.273 600 K C -0.541 176.019 176.600 -0.067 0.000 1.123 600 K CA 0.630 56.894 56.287 -0.039 0.000 0.800 600 K CB -1.382 31.088 32.500 -0.049 0.000 1.238 600 K HN 0.514 nan 8.250 nan 0.000 0.492 601 K N 0.603 120.971 120.400 -0.053 0.000 2.208 601 K HA 0.533 4.851 4.320 -0.003 0.000 0.247 601 K C -0.047 176.461 176.600 -0.153 0.000 0.953 601 K CA -0.863 55.337 56.287 -0.145 0.000 0.837 601 K CB 2.250 34.612 32.500 -0.230 0.000 1.131 601 K HN 0.046 nan 8.250 nan 0.000 0.431 602 V N -0.865 118.913 119.914 -0.227 0.000 2.513 602 V HA 0.424 4.542 4.120 -0.003 0.000 0.299 602 V C -0.589 175.307 176.094 -0.329 0.000 1.035 602 V CA -0.665 61.549 62.300 -0.144 0.000 0.889 602 V CB 1.422 33.233 31.823 -0.020 0.000 0.988 602 V HN 0.722 nan 8.190 nan 0.000 0.440 603 H N 2.558 121.554 119.070 -0.123 0.000 2.697 603 H HA 0.372 4.926 4.556 -0.003 0.000 0.270 603 H C 0.312 175.534 175.328 -0.176 0.000 1.188 603 H CA -0.171 55.721 56.048 -0.259 0.000 1.322 603 H CB 1.617 30.977 29.762 -0.670 0.000 1.405 603 H HN 0.878 nan 8.280 nan 0.000 0.502 604 T N 2.552 117.077 114.554 -0.047 0.000 2.766 604 T HA 0.333 4.681 4.350 -0.003 0.000 0.295 604 T C 0.552 175.218 174.700 -0.056 0.000 1.024 604 T CA -0.268 61.755 62.100 -0.127 0.000 1.018 604 T CB 0.331 68.979 68.868 -0.367 0.000 1.002 604 T HN 0.421 nan 8.240 nan 0.000 0.532 605 I N 2.714 123.185 120.570 -0.165 0.000 2.439 605 I HA 0.316 4.484 4.170 -0.003 0.000 0.285 605 I C -0.954 175.074 176.117 -0.148 0.000 1.021 605 I CA -0.713 60.543 61.300 -0.074 0.000 1.091 605 I CB 1.412 39.319 38.000 -0.154 0.000 1.242 605 I HN 0.567 nan 8.210 nan 0.000 0.439 606 F N 4.967 124.996 119.950 0.132 0.000 2.421 606 F HA 0.221 4.746 4.527 -0.003 0.000 0.358 606 F C 0.936 176.775 175.800 0.065 0.000 1.115 606 F CA -0.365 57.688 58.000 0.088 0.000 1.160 606 F CB 0.394 39.442 39.000 0.081 0.000 1.123 606 F HN 0.436 nan 8.300 nan 0.000 0.508 607 N N 3.872 122.684 118.700 0.186 0.000 2.401 607 N HA -0.017 4.721 4.740 -0.003 0.000 0.255 607 N C 0.606 176.138 175.510 0.036 0.000 1.110 607 N CA 0.261 53.364 53.050 0.088 0.000 0.949 607 N CB 0.906 39.426 38.487 0.054 0.000 1.110 607 N HN 0.763 nan 8.380 nan 0.000 0.490 608 Q N 2.805 122.581 119.800 -0.041 0.000 2.425 608 Q HA 0.174 4.512 4.340 -0.003 0.000 0.204 608 Q C -0.241 175.452 176.000 -0.511 0.000 0.933 608 Q CA 0.233 55.948 55.803 -0.147 0.000 0.939 608 Q CB 0.337 29.016 28.738 -0.098 0.000 1.044 608 Q HN 0.624 nan 8.270 nan 0.000 0.513 609 A N 0.533 123.000 122.820 -0.589 0.000 3.105 609 A HA 0.314 4.632 4.320 -0.003 0.000 0.297 609 A C -0.024 177.218 177.584 -0.570 0.000 0.977 609 A CA -0.282 51.052 52.037 -1.171 0.000 1.020 609 A CB 0.347 18.971 19.000 -0.628 0.000 1.098 609 A HN 0.378 nan 8.150 nan 0.000 0.497 610 L N -0.247 120.794 121.223 -0.303 0.000 2.664 610 L HA 0.295 4.633 4.340 -0.003 0.000 0.198 610 L C 1.236 178.237 176.870 0.219 0.000 1.057 610 L CA 1.841 56.709 54.840 0.046 0.000 0.871 610 L CB 0.096 42.180 42.059 0.042 0.000 1.364 610 L HN 0.366 nan 8.230 nan 0.000 0.483 611 T N -1.346 113.341 114.554 0.222 0.000 2.926 611 T HA 0.051 4.399 4.350 -0.003 0.000 0.307 611 T C 0.759 175.621 174.700 0.270 0.000 1.059 611 T CA -0.288 61.946 62.100 0.222 0.000 1.122 611 T CB 0.632 69.602 68.868 0.170 0.000 0.972 611 T HN 0.315 nan 8.240 nan 0.000 0.545 612 Q N 1.586 121.481 119.800 0.159 0.000 2.451 612 Q HA 0.032 4.370 4.340 -0.003 0.000 0.206 612 Q C 2.099 178.124 176.000 0.042 0.000 0.947 612 Q CA 1.227 57.088 55.803 0.096 0.000 0.937 612 Q CB -0.174 28.616 28.738 0.086 0.000 1.025 612 Q HN 1.037 nan 8.270 nan 0.000 0.511 613 T N -5.029 109.562 114.554 0.062 0.000 3.001 613 T HA 0.392 4.740 4.350 -0.003 0.000 0.251 613 T C 1.330 176.057 174.700 0.046 0.000 1.040 613 T CA 0.630 62.748 62.100 0.030 0.000 0.985 613 T CB 0.787 69.664 68.868 0.016 0.000 1.011 613 T HN 0.291 nan 8.240 nan 0.000 0.509 614 G N 1.458 110.331 108.800 0.122 0.000 2.201 614 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.212 614 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.212 614 G C 0.196 175.200 174.900 0.173 0.000 0.994 614 G CA -0.430 44.769 45.100 0.165 0.000 0.644 614 G HN 0.613 nan 8.290 nan 0.000 0.508 615 R N -0.102 120.484 120.500 0.144 0.000 2.615 615 R HA 0.641 4.979 4.340 -0.003 0.000 0.270 615 R C 0.812 177.225 176.300 0.188 0.000 1.081 615 R CA -0.297 55.895 56.100 0.154 0.000 1.154 615 R CB 0.460 30.821 30.300 0.100 0.000 1.063 615 R HN 0.261 nan 8.270 nan 0.000 0.519 616 L N 0.427 121.780 121.223 0.216 0.000 2.439 616 L HA 0.351 4.690 4.340 -0.003 0.000 0.259 616 L C 0.381 177.417 176.870 0.278 0.000 1.129 616 L CA -0.303 54.658 54.840 0.201 0.000 0.803 616 L CB 1.391 43.549 42.059 0.164 0.000 1.161 616 L HN 0.726 nan 8.230 nan 0.000 0.462 617 S N -0.477 115.373 115.700 0.250 0.000 2.599 617 S HA 0.670 5.138 4.470 -0.003 0.000 0.287 617 S C -0.828 173.896 174.600 0.207 0.000 1.105 617 S CA -0.721 57.618 58.200 0.231 0.000 0.899 617 S CB 2.015 65.311 63.200 0.160 0.000 1.100 617 S HN 0.537 nan 8.310 nan 0.000 0.482 618 S N 0.901 116.677 115.700 0.127 0.000 2.521 618 S HA 0.855 5.323 4.470 -0.003 0.000 0.295 618 S C -0.653 173.933 174.600 -0.023 0.000 1.098 618 S CA -0.212 57.975 58.200 -0.021 0.000 0.999 618 S CB 1.210 64.369 63.200 -0.069 0.000 1.034 618 S HN 1.365 nan 8.310 nan 0.000 0.483 619 T N 0.496 115.006 114.554 -0.073 0.000 2.883 619 T HA 0.602 4.950 4.350 -0.003 0.000 0.296 619 T C -0.926 173.743 174.700 -0.051 0.000 1.117 619 T CA -0.897 61.181 62.100 -0.037 0.000 1.006 619 T CB 0.947 69.802 68.868 -0.021 0.000 1.191 619 T HN 0.704 nan 8.240 nan 0.000 0.508 620 E N 1.463 121.648 120.200 -0.024 0.000 2.272 620 E HA -0.139 4.209 4.350 -0.003 0.000 0.160 620 E C -2.294 174.301 176.600 -0.008 0.000 1.627 620 E CA 0.129 56.520 56.400 -0.016 0.000 0.641 620 E CB -0.975 28.709 29.700 -0.026 0.000 1.060 620 E HN 0.567 nan 8.360 nan 0.000 0.324 621 P HA 0.050 nan 4.420 nan 0.000 0.280 621 P C -0.471 176.844 177.300 0.024 0.000 1.272 621 P CA -0.596 62.526 63.100 0.036 0.000 0.819 621 P CB 0.776 32.537 31.700 0.101 0.000 1.122 622 N N 1.304 120.035 118.700 0.052 0.000 2.415 622 N HA 0.076 4.815 4.740 -0.003 0.000 0.250 622 N C 0.339 175.918 175.510 0.115 0.000 1.127 622 N CA 0.030 53.117 53.050 0.061 0.000 0.945 622 N CB -0.785 37.750 38.487 0.080 0.000 1.196 622 N HN 0.312 nan 8.380 nan 0.000 0.499 623 L N 2.525 123.795 121.223 0.078 0.000 2.688 623 L HA 0.155 4.493 4.340 -0.003 0.000 0.234 623 L C 1.096 178.062 176.870 0.159 0.000 1.192 623 L CA 0.154 55.068 54.840 0.124 0.000 0.984 623 L CB -0.023 42.066 42.059 0.050 0.000 1.232 623 L HN 0.507 nan 8.230 nan 0.000 0.465 624 Q N 0.511 120.387 119.800 0.127 0.000 2.194 624 Q HA 0.096 4.435 4.340 -0.003 0.000 0.214 624 Q C 0.438 176.509 176.000 0.119 0.000 0.838 624 Q CA -0.025 55.832 55.803 0.089 0.000 0.972 624 Q CB 0.473 29.213 28.738 0.003 0.000 1.131 624 Q HN 0.454 nan 8.270 nan 0.000 0.498 625 N N -0.277 118.511 118.700 0.147 0.000 2.387 625 N HA 0.060 4.798 4.740 -0.003 0.000 0.259 625 N C -0.514 175.063 175.510 0.113 0.000 1.369 625 N CA -0.219 52.921 53.050 0.150 0.000 0.867 625 N CB 0.404 39.010 38.487 0.199 0.000 1.341 625 N HN -0.058 nan 8.380 nan 0.000 0.495 626 I N 1.836 122.399 120.570 -0.013 0.000 2.618 626 I HA 0.238 4.406 4.170 -0.003 0.000 0.284 626 I C -1.767 174.125 176.117 -0.376 0.000 1.146 626 I CA -1.711 59.434 61.300 -0.257 0.000 1.425 626 I CB -0.190 37.614 38.000 -0.327 0.000 1.383 626 I HN -0.089 nan 8.210 nan 0.000 0.562 627 P HA -0.052 nan 4.420 nan 0.000 0.266 627 P C 0.388 177.524 177.300 -0.273 0.000 1.180 627 P CA 0.524 63.416 63.100 -0.348 0.000 0.765 627 P CB 0.836 32.302 31.700 -0.391 0.000 0.806 628 I N 1.173 121.636 120.570 -0.178 0.000 5.119 628 I HA 0.074 4.242 4.170 -0.003 0.000 0.327 628 I C 1.743 177.803 176.117 -0.095 0.000 1.185 628 I CA 0.562 61.765 61.300 -0.163 0.000 1.452 628 I CB -0.018 37.874 38.000 -0.180 0.000 1.617 628 I HN 0.075 nan 8.210 nan 0.000 0.531 629 R N 0.822 121.286 120.500 -0.060 0.000 2.070 629 R HA 0.084 4.423 4.340 -0.003 0.000 0.233 629 R C 0.273 176.560 176.300 -0.022 0.000 1.137 629 R CA 1.116 57.200 56.100 -0.027 0.000 0.945 629 R CB -0.523 29.777 30.300 0.001 0.000 0.845 629 R HN 0.209 nan 8.270 nan 0.000 0.430 630 L N 1.437 122.647 121.223 -0.022 0.000 2.292 630 L HA 0.090 4.429 4.340 -0.003 0.000 0.284 630 L C 1.418 178.280 176.870 -0.013 0.000 1.065 630 L CA -0.462 54.372 54.840 -0.010 0.000 0.806 630 L CB 1.461 43.520 42.059 0.000 0.000 1.175 630 L HN 0.025 nan 8.230 nan 0.000 0.431 631 E N 2.129 122.330 120.200 0.002 0.000 2.085 631 E HA -0.239 4.109 4.350 -0.003 0.000 0.194 631 E C 1.534 178.139 176.600 0.009 0.000 0.994 631 E CA 1.872 58.286 56.400 0.023 0.000 0.801 631 E CB 0.270 29.986 29.700 0.027 0.000 0.743 631 E HN 0.675 nan 8.360 nan 0.000 0.453 632 E N -0.525 119.674 120.200 -0.001 0.000 2.058 632 E HA -0.107 4.242 4.350 -0.003 0.000 0.194 632 E C 2.143 178.720 176.600 -0.037 0.000 0.997 632 E CA 1.464 57.857 56.400 -0.013 0.000 0.801 632 E CB -0.974 28.734 29.700 0.013 0.000 0.746 632 E HN 0.393 nan 8.360 nan 0.000 0.450 633 G N 0.417 109.191 108.800 -0.044 0.000 2.448 633 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.218 633 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.218 633 G C 1.565 176.389 174.900 -0.127 0.000 1.135 633 G CA 0.486 45.529 45.100 -0.095 0.000 0.784 633 G HN 0.154 nan 8.290 nan 0.000 0.543 634 R N 0.702 121.158 120.500 -0.073 0.000 2.120 634 R HA -0.015 4.323 4.340 -0.003 0.000 0.234 634 R C 2.128 178.441 176.300 0.022 0.000 1.123 634 R CA 1.202 57.283 56.100 -0.031 0.000 0.975 634 R CB -0.190 30.146 30.300 0.059 0.000 0.866 634 R HN 0.222 nan 8.270 nan 0.000 0.446 635 K N 0.307 120.660 120.400 -0.078 0.000 2.519 635 K HA -0.078 4.240 4.320 -0.003 0.000 0.196 635 K C 1.630 178.140 176.600 -0.150 0.000 1.041 635 K CA 0.438 56.566 56.287 -0.265 0.000 0.954 635 K CB 0.054 32.398 32.500 -0.261 0.000 0.774 635 K HN 0.244 nan 8.250 nan 0.000 0.480 636 I N 0.996 121.522 120.570 -0.073 0.000 2.493 636 I HA -0.218 3.950 4.170 -0.003 0.000 0.254 636 I C 1.834 178.039 176.117 0.146 0.000 1.160 636 I CA 1.359 62.663 61.300 0.007 0.000 1.445 636 I CB -0.676 37.306 38.000 -0.030 0.000 1.086 636 I HN 0.174 nan 8.210 nan 0.000 0.433 637 R N 0.495 121.058 120.500 0.106 0.000 2.237 637 R HA -0.123 4.215 4.340 -0.003 0.000 0.219 637 R C 1.968 178.496 176.300 0.379 0.000 1.080 637 R CA 0.570 56.819 56.100 0.250 0.000 0.995 637 R CB -0.178 30.059 30.300 -0.106 0.000 0.875 637 R HN 0.538 nan 8.270 nan 0.000 0.462 638 Q N -0.072 119.831 119.800 0.172 0.000 2.364 638 Q HA -0.025 4.313 4.340 -0.003 0.000 0.207 638 Q C 1.849 177.928 176.000 0.132 0.000 0.970 638 Q CA 1.075 56.949 55.803 0.119 0.000 0.888 638 Q CB 0.118 28.792 28.738 -0.105 0.000 0.951 638 Q HN 0.338 nan 8.270 nan 0.000 0.469 639 A N 0.237 123.136 122.820 0.132 0.000 2.119 639 A HA 0.011 4.329 4.320 -0.003 0.000 0.216 639 A C 0.251 177.771 177.584 -0.107 0.000 1.152 639 A CA 0.276 52.300 52.037 -0.023 0.000 0.708 639 A CB 0.016 18.940 19.000 -0.127 0.000 0.805 639 A HN 0.188 nan 8.150 nan 0.000 0.460 640 F N 0.515 120.572 119.950 0.178 0.000 2.391 640 F HA 0.456 4.982 4.527 -0.003 0.000 0.359 640 F C 0.352 176.245 175.800 0.154 0.000 1.122 640 F CA -0.472 57.638 58.000 0.183 0.000 1.120 640 F CB 1.403 40.602 39.000 0.332 0.000 1.142 640 F HN 0.071 nan 8.300 nan 0.000 0.483 641 V N 1.770 121.794 119.914 0.183 0.000 3.126 641 V HA 0.747 4.865 4.120 -0.003 0.000 0.314 641 V C -2.873 173.285 176.094 0.107 0.000 1.138 641 V CA -3.271 59.115 62.300 0.144 0.000 1.034 641 V CB 1.906 33.779 31.823 0.083 0.000 1.075 641 V HN 0.322 nan 8.190 nan 0.000 0.442 642 P HA 0.199 nan 4.420 nan 0.000 0.269 642 P C 0.710 178.010 177.300 0.000 0.000 1.215 642 P CA 0.348 63.515 63.100 0.111 0.000 0.780 642 P CB 0.720 32.541 31.700 0.202 0.000 0.898 643 S N -0.183 115.465 115.700 -0.086 0.000 2.562 643 S HA 0.053 4.521 4.470 -0.003 0.000 0.221 643 S C 0.325 174.732 174.600 -0.321 0.000 0.975 643 S CA 0.372 58.458 58.200 -0.189 0.000 0.918 643 S CB -0.410 62.671 63.200 -0.198 0.000 0.772 643 S HN 0.475 nan 8.310 nan 0.000 0.531 644 E N 1.230 121.170 120.200 -0.434 0.000 2.383 644 E HA 0.428 4.777 4.350 -0.003 0.000 0.275 644 E C -1.083 175.394 176.600 -0.205 0.000 0.918 644 E CA -0.795 55.307 56.400 -0.496 0.000 0.764 644 E CB 2.132 31.175 29.700 -1.094 0.000 1.252 644 E HN 0.334 nan 8.360 nan 0.000 0.449 645 S N 1.131 116.777 115.700 -0.090 0.000 2.576 645 S HA 0.120 4.588 4.470 -0.003 0.000 0.276 645 S C 0.137 174.840 174.600 0.171 0.000 1.339 645 S CA -0.321 57.904 58.200 0.041 0.000 1.039 645 S CB 0.447 63.663 63.200 0.026 0.000 0.902 645 S HN 0.675 nan 8.310 nan 0.000 0.516 646 D N -0.869 119.645 120.400 0.190 0.000 3.090 646 D HA -0.121 4.517 4.640 -0.003 0.000 0.215 646 D C -1.058 175.438 176.300 0.326 0.000 1.140 646 D CA 1.293 55.425 54.000 0.219 0.000 0.937 646 D CB -1.524 39.389 40.800 0.188 0.000 1.108 646 D HN 0.641 nan 8.370 nan 0.000 0.420 647 W N 0.141 121.448 121.300 0.012 0.000 2.655 647 W HA 0.747 5.405 4.660 -0.003 0.000 0.358 647 W C 0.468 177.004 176.519 0.028 0.000 1.100 647 W CA -0.427 56.918 57.345 0.000 0.000 1.195 647 W CB 0.809 30.261 29.460 -0.014 0.000 1.403 647 W HN -0.189 nan 8.180 nan 0.000 0.589 648 L N 2.703 124.051 121.223 0.208 0.000 2.359 648 L HA 0.505 4.843 4.340 -0.003 0.000 0.256 648 L C -0.758 176.226 176.870 0.190 0.000 1.026 648 L CA -1.351 53.605 54.840 0.195 0.000 0.828 648 L CB 1.743 43.914 42.059 0.186 0.000 1.406 648 L HN -0.002 nan 8.230 nan 0.000 0.413 649 I N 1.492 122.193 120.570 0.218 0.000 2.331 649 I HA 0.276 4.444 4.170 -0.003 0.000 0.292 649 I C -0.686 175.594 176.117 0.271 0.000 0.998 649 I CA 0.045 61.462 61.300 0.196 0.000 1.267 649 I CB 0.950 39.058 38.000 0.179 0.000 1.386 649 I HN 0.349 nan 8.210 nan 0.000 0.476 650 F N 5.948 125.942 119.950 0.072 0.000 2.449 650 F HA 0.714 5.239 4.527 -0.003 0.000 0.342 650 F C -0.306 175.542 175.800 0.080 0.000 1.127 650 F CA -0.478 57.587 58.000 0.108 0.000 0.975 650 F CB 1.377 40.378 39.000 0.001 0.000 1.146 650 F HN 0.509 nan 8.300 nan 0.000 0.444 651 A N 4.739 127.468 122.820 -0.151 0.000 2.343 651 A HA 0.903 5.222 4.320 -0.003 0.000 0.316 651 A C -1.417 176.094 177.584 -0.122 0.000 1.104 651 A CA -0.373 51.656 52.037 -0.015 0.000 0.768 651 A CB 1.035 20.110 19.000 0.125 0.000 1.213 651 A HN 1.137 nan 8.150 nan 0.000 0.456 652 A N 2.950 125.782 122.820 0.020 0.000 2.356 652 A HA 0.756 5.074 4.320 -0.003 0.000 0.310 652 A C -1.085 176.483 177.584 -0.026 0.000 1.075 652 A CA -0.518 51.525 52.037 0.010 0.000 0.746 652 A CB 0.943 20.001 19.000 0.096 0.000 1.221 652 A HN 0.908 nan 8.150 nan 0.000 0.443 653 D N 1.443 121.821 120.400 -0.036 0.000 2.619 653 D HA 0.385 5.023 4.640 -0.003 0.000 0.241 653 D C -1.238 175.035 176.300 -0.045 0.000 1.087 653 D CA -0.325 53.663 54.000 -0.019 0.000 0.851 653 D CB 0.978 41.816 40.800 0.063 0.000 1.474 653 D HN 0.427 nan 8.370 nan 0.000 0.478 654 Y N 0.468 120.792 120.300 0.040 0.000 2.425 654 Y HA 0.154 4.702 4.550 -0.003 0.000 0.331 654 Y C 1.389 177.297 175.900 0.013 0.000 1.157 654 Y CA 0.053 58.162 58.100 0.015 0.000 1.372 654 Y CB 1.278 39.734 38.460 -0.007 0.000 1.253 654 Y HN 0.307 nan 8.280 nan 0.000 0.536 655 S N 4.516 120.322 115.700 0.176 0.000 2.411 655 S HA 0.104 4.572 4.470 -0.003 0.000 0.294 655 S C -0.326 174.317 174.600 0.072 0.000 1.115 655 S CA -0.691 57.575 58.200 0.112 0.000 1.071 655 S CB 0.009 63.264 63.200 0.092 0.000 0.967 655 S HN 0.733 nan 8.310 nan 0.000 0.488 656 Q N 2.740 122.580 119.800 0.068 0.000 2.451 656 Q HA -0.222 4.117 4.340 -0.003 0.000 0.305 656 Q C 0.665 176.596 176.000 -0.115 0.000 1.345 656 Q CA 0.773 56.588 55.803 0.021 0.000 0.854 656 Q CB -2.238 26.564 28.738 0.106 0.000 1.162 656 Q HN 0.920 nan 8.270 nan 0.000 0.440 657 I N -0.434 120.080 120.570 -0.092 0.000 2.286 657 I HA -0.297 3.871 4.170 -0.003 0.000 0.248 657 I C 1.694 177.682 176.117 -0.216 0.000 1.115 657 I CA 1.767 62.941 61.300 -0.211 0.000 1.392 657 I CB 0.355 38.180 38.000 -0.292 0.000 1.065 657 I HN 0.222 nan 8.210 nan 0.000 0.418 658 E N 0.899 121.018 120.200 -0.134 0.000 2.051 658 E HA -0.205 4.143 4.350 -0.003 0.000 0.192 658 E C 2.122 178.658 176.600 -0.107 0.000 0.991 658 E CA 1.403 57.739 56.400 -0.107 0.000 0.799 658 E CB -0.396 29.265 29.700 -0.064 0.000 0.748 658 E HN 0.478 nan 8.360 nan 0.000 0.449 659 L N 0.182 121.357 121.223 -0.079 0.000 2.141 659 L HA -0.118 4.221 4.340 -0.003 0.000 0.209 659 L C 2.393 179.172 176.870 -0.151 0.000 1.094 659 L CA 1.054 55.897 54.840 0.005 0.000 0.763 659 L CB -0.174 42.029 42.059 0.240 0.000 0.908 659 L HN 0.064 nan 8.230 nan 0.000 0.437 660 R N -0.951 119.233 120.500 -0.526 0.000 2.075 660 R HA -0.104 4.234 4.340 -0.003 0.000 0.232 660 R C 2.246 178.374 176.300 -0.286 0.000 1.126 660 R CA 0.961 56.641 56.100 -0.699 0.000 0.963 660 R CB -0.359 29.484 30.300 -0.762 0.000 0.858 660 R HN 0.138 nan 8.270 nan 0.000 0.435 661 V N 1.422 121.198 119.914 -0.230 0.000 2.343 661 V HA -0.229 3.889 4.120 -0.003 0.000 0.247 661 V C 2.167 178.204 176.094 -0.096 0.000 1.051 661 V CA 1.547 63.759 62.300 -0.147 0.000 1.036 661 V CB -0.400 31.328 31.823 -0.157 0.000 0.654 661 V HN 0.254 nan 8.190 nan 0.000 0.451 662 L N 0.976 122.126 121.223 -0.121 0.000 2.046 662 L HA -0.104 4.235 4.340 -0.003 0.000 0.208 662 L C 2.439 179.247 176.870 -0.103 0.000 1.077 662 L CA 2.453 57.198 54.840 -0.159 0.000 0.747 662 L CB -0.985 41.018 42.059 -0.093 0.000 0.896 662 L HN 0.218 nan 8.230 nan 0.000 0.432 663 A N -1.206 121.614 122.820 0.001 0.000 1.908 663 A HA -0.323 3.995 4.320 -0.003 0.000 0.218 663 A C 2.287 179.894 177.584 0.039 0.000 1.181 663 A CA 1.947 54.029 52.037 0.075 0.000 0.627 663 A CB -1.106 18.020 19.000 0.210 0.000 0.818 663 A HN 0.774 nan 8.150 nan 0.000 0.445 664 H N 0.727 119.753 119.070 -0.074 0.000 2.299 664 H HA -0.081 4.473 4.556 -0.003 0.000 0.302 664 H C 1.858 177.134 175.328 -0.086 0.000 1.078 664 H CA 2.127 58.131 56.048 -0.074 0.000 1.323 664 H CB -0.323 29.379 29.762 -0.099 0.000 1.381 664 H HN 0.531 nan 8.280 nan 0.000 0.498 665 I N -1.689 118.778 120.570 -0.170 0.000 2.394 665 I HA 0.023 4.192 4.170 -0.003 0.000 0.251 665 I C 2.298 178.274 176.117 -0.234 0.000 1.136 665 I CA 1.503 62.653 61.300 -0.249 0.000 1.425 665 I CB -0.517 37.341 38.000 -0.236 0.000 1.079 665 I HN 0.315 nan 8.210 nan 0.000 0.425 666 A N 0.430 123.110 122.820 -0.234 0.000 2.132 666 A HA 0.035 4.353 4.320 -0.003 0.000 0.213 666 A C 1.166 178.738 177.584 -0.020 0.000 1.154 666 A CA 0.289 52.278 52.037 -0.080 0.000 0.753 666 A CB -0.505 18.472 19.000 -0.039 0.000 0.826 666 A HN 0.599 nan 8.150 nan 0.000 0.469 667 E N 0.639 120.800 120.200 -0.063 0.000 2.297 667 E HA -0.188 4.160 4.350 -0.003 0.000 0.228 667 E C -0.695 175.920 176.600 0.024 0.000 1.213 667 E CA 0.634 57.013 56.400 -0.036 0.000 0.712 667 E CB -1.277 28.391 29.700 -0.052 0.000 1.202 667 E HN 0.718 nan 8.360 nan 0.000 0.376 668 D N 0.626 121.063 120.400 0.061 0.000 2.325 668 D HA 0.005 4.644 4.640 -0.003 0.000 0.251 668 D C 0.791 177.152 176.300 0.103 0.000 1.196 668 D CA -0.296 53.768 54.000 0.107 0.000 0.866 668 D CB 0.773 41.679 40.800 0.178 0.000 1.101 668 D HN 0.014 nan 8.370 nan 0.000 0.476 669 D N 3.334 123.775 120.400 0.068 0.000 2.116 669 D HA -0.216 4.422 4.640 -0.003 0.000 0.193 669 D C 1.497 177.830 176.300 0.056 0.000 0.998 669 D CA 1.071 55.099 54.000 0.047 0.000 0.836 669 D CB 0.010 40.820 40.800 0.017 0.000 0.951 669 D HN 0.478 nan 8.370 nan 0.000 0.449 670 N N 0.160 118.892 118.700 0.054 0.000 2.084 670 N HA -0.123 4.615 4.740 -0.003 0.000 0.190 670 N C 1.697 177.308 175.510 0.169 0.000 1.030 670 N CA 0.531 53.601 53.050 0.033 0.000 0.849 670 N CB -0.392 37.997 38.487 -0.163 0.000 1.012 670 N HN 0.064 nan 8.380 nan 0.000 0.423 671 L N 0.365 121.777 121.223 0.315 0.000 2.093 671 L HA 0.086 4.424 4.340 -0.003 0.000 0.208 671 L C 2.146 179.118 176.870 0.170 0.000 1.085 671 L CA 1.372 56.347 54.840 0.224 0.000 0.755 671 L CB -0.461 41.685 42.059 0.145 0.000 0.904 671 L HN 0.266 nan 8.230 nan 0.000 0.435 672 M N -1.174 118.529 119.600 0.173 0.000 2.132 672 M HA -0.182 4.297 4.480 -0.003 0.000 0.263 672 M C 2.135 178.518 176.300 0.138 0.000 1.065 672 M CA 1.720 57.129 55.300 0.180 0.000 1.122 672 M CB -0.321 32.352 32.600 0.120 0.000 1.365 672 M HN 0.226 nan 8.290 nan 0.000 0.411 673 E N 0.958 121.207 120.200 0.081 0.000 2.110 673 E HA -0.141 4.207 4.350 -0.003 0.000 0.193 673 E C 1.804 178.414 176.600 0.018 0.000 0.988 673 E CA 1.808 58.235 56.400 0.045 0.000 0.804 673 E CB -0.140 29.571 29.700 0.019 0.000 0.745 673 E HN 0.388 nan 8.360 nan 0.000 0.458 674 A N -0.232 122.571 122.820 -0.028 0.000 1.883 674 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 674 A C 2.143 179.616 177.584 -0.185 0.000 1.186 674 A CA 1.556 53.503 52.037 -0.150 0.000 0.624 674 A CB -1.001 17.839 19.000 -0.268 0.000 0.822 674 A HN 0.418 nan 8.150 nan 0.000 0.444 675 F N -0.708 119.254 119.950 0.021 0.000 2.325 675 F HA -0.023 4.502 4.527 -0.003 0.000 0.299 675 F C 2.554 178.362 175.800 0.013 0.000 1.090 675 F CA 0.939 58.944 58.000 0.009 0.000 1.392 675 F CB -0.049 38.953 39.000 0.005 0.000 1.053 675 F HN 0.087 nan 8.300 nan 0.000 0.521 676 R N 0.120 120.723 120.500 0.172 0.000 2.148 676 R HA -0.051 4.287 4.340 -0.003 0.000 0.227 676 R C 1.649 177.992 176.300 0.072 0.000 1.103 676 R CA 0.880 57.045 56.100 0.108 0.000 0.983 676 R CB -0.168 30.180 30.300 0.079 0.000 0.874 676 R HN 0.242 nan 8.270 nan 0.000 0.451 677 R N 0.309 120.838 120.500 0.049 0.000 2.317 677 R HA -0.002 4.336 4.340 -0.003 0.000 0.208 677 R C -0.162 176.155 176.300 0.029 0.000 0.914 677 R CA 0.100 56.215 56.100 0.025 0.000 1.060 677 R CB 0.125 30.424 30.300 -0.001 0.000 1.015 677 R HN 0.043 nan 8.270 nan 0.000 0.498 678 D N 1.217 121.654 120.400 0.063 0.000 2.701 678 D HA -0.179 4.460 4.640 -0.003 0.000 0.235 678 D C -0.691 175.623 176.300 0.024 0.000 1.155 678 D CA 0.561 54.610 54.000 0.082 0.000 0.649 678 D CB -0.897 39.949 40.800 0.076 0.000 1.050 678 D HN 0.206 nan 8.370 nan 0.000 0.425 679 L N -0.050 121.150 121.223 -0.039 0.000 2.472 679 L HA 0.191 4.529 4.340 -0.003 0.000 0.260 679 L C 1.157 177.974 176.870 -0.089 0.000 1.209 679 L CA -0.410 54.389 54.840 -0.069 0.000 0.817 679 L CB 0.315 42.310 42.059 -0.105 0.000 1.106 679 L HN 0.119 nan 8.230 nan 0.000 0.479 680 D N 1.413 121.774 120.400 -0.065 0.000 2.342 680 D HA -0.023 4.616 4.640 -0.003 0.000 0.260 680 D C 0.749 176.968 176.300 -0.136 0.000 1.278 680 D CA -0.109 53.852 54.000 -0.064 0.000 0.910 680 D CB 0.934 41.725 40.800 -0.015 0.000 1.079 680 D HN 0.381 nan 8.370 nan 0.000 0.496 681 I N 5.340 125.760 120.570 -0.249 0.000 2.361 681 I HA -0.257 3.911 4.170 -0.003 0.000 0.251 681 I C 1.745 177.722 176.117 -0.233 0.000 1.133 681 I CA 1.496 62.590 61.300 -0.344 0.000 1.413 681 I CB -0.229 37.505 38.000 -0.444 0.000 1.073 681 I HN 0.499 nan 8.210 nan 0.000 0.424 682 H N -0.637 118.421 119.070 -0.020 0.000 2.363 682 H HA -0.012 4.542 4.556 -0.003 0.000 0.301 682 H C 2.215 177.532 175.328 -0.018 0.000 1.074 682 H CA 1.812 57.845 56.048 -0.026 0.000 1.354 682 H CB -0.972 28.770 29.762 -0.033 0.000 1.397 682 H HN 0.281 nan 8.280 nan 0.000 0.516 683 T N 1.327 115.934 114.554 0.088 0.000 2.708 683 T HA -0.148 4.200 4.350 -0.003 0.000 0.266 683 T C 2.117 176.836 174.700 0.031 0.000 1.037 683 T CA 1.842 63.974 62.100 0.053 0.000 1.146 683 T CB 0.023 68.908 68.868 0.029 0.000 0.865 683 T HN 0.187 nan 8.240 nan 0.000 0.435 684 K N 1.234 121.633 120.400 -0.002 0.000 2.063 684 K HA -0.086 4.232 4.320 -0.003 0.000 0.208 684 K C 2.219 178.840 176.600 0.036 0.000 1.048 684 K CA 1.845 58.129 56.287 -0.006 0.000 0.928 684 K CB -1.004 31.468 32.500 -0.048 0.000 0.713 684 K HN 0.233 nan 8.250 nan 0.000 0.442 685 T N 0.433 115.030 114.554 0.071 0.000 2.746 685 T HA -0.089 4.259 4.350 -0.003 0.000 0.267 685 T C 1.815 176.507 174.700 -0.013 0.000 1.039 685 T CA 1.414 63.590 62.100 0.127 0.000 1.142 685 T CB -0.538 68.415 68.868 0.141 0.000 0.866 685 T HN 0.418 nan 8.240 nan 0.000 0.444 686 A N 1.418 124.238 122.820 -0.000 0.000 1.877 686 A HA -0.081 4.238 4.320 -0.003 0.000 0.216 686 A C 2.336 179.945 177.584 0.041 0.000 1.186 686 A CA 1.619 53.672 52.037 0.027 0.000 0.620 686 A CB -0.718 18.392 19.000 0.184 0.000 0.822 686 A HN 0.459 nan 8.150 nan 0.000 0.443 687 M N -0.591 119.029 119.600 0.034 0.000 2.108 687 M HA -0.189 4.289 4.480 -0.003 0.000 0.261 687 M C 1.560 177.835 176.300 -0.040 0.000 1.066 687 M CA 1.860 57.171 55.300 0.018 0.000 1.107 687 M CB -0.523 32.074 32.600 -0.004 0.000 1.356 687 M HN 0.328 nan 8.290 nan 0.000 0.406 688 D N 0.466 120.806 120.400 -0.100 0.000 2.091 688 D HA -0.077 4.561 4.640 -0.003 0.000 0.199 688 D C 1.889 178.066 176.300 -0.205 0.000 0.980 688 D CA 1.360 55.254 54.000 -0.177 0.000 0.831 688 D CB -0.407 40.220 40.800 -0.289 0.000 0.987 688 D HN 0.518 nan 8.370 nan 0.000 0.460 689 I N -2.414 117.976 120.570 -0.299 0.000 2.439 689 I HA -0.108 4.060 4.170 -0.003 0.000 0.251 689 I C 1.193 177.061 176.117 -0.415 0.000 1.139 689 I CA 1.187 62.235 61.300 -0.420 0.000 1.438 689 I CB -0.356 37.260 38.000 -0.640 0.000 1.085 689 I HN -0.218 nan 8.210 nan 0.000 0.427 690 F N 1.591 121.503 119.950 -0.062 0.000 2.727 690 F HA 0.284 4.809 4.527 -0.003 0.000 0.302 690 F C 0.591 176.371 175.800 -0.033 0.000 1.097 690 F CA -0.743 57.227 58.000 -0.050 0.000 1.330 690 F CB -0.724 38.234 39.000 -0.070 0.000 1.084 690 F HN 0.157 nan 8.300 nan 0.000 0.578 691 Q N 0.579 120.424 119.800 0.074 0.000 2.454 691 Q HA -0.100 4.238 4.340 -0.003 0.000 0.341 691 Q C -0.732 175.298 176.000 0.049 0.000 1.437 691 Q CA 0.480 56.304 55.803 0.036 0.000 0.935 691 Q CB -1.757 26.999 28.738 0.031 0.000 1.164 691 Q HN 0.311 nan 8.270 nan 0.000 0.373 692 V N -3.321 116.622 119.914 0.048 0.000 3.188 692 V HA 0.868 4.986 4.120 -0.003 0.000 0.305 692 V C 0.329 176.435 176.094 0.019 0.000 1.232 692 V CA -0.506 61.816 62.300 0.037 0.000 1.043 692 V CB 2.198 34.052 31.823 0.052 0.000 1.068 692 V HN 0.426 nan 8.190 nan 0.000 0.439 693 S N -0.303 115.402 115.700 0.010 0.000 2.624 693 S HA 0.306 4.775 4.470 -0.003 0.000 0.263 693 S C 0.948 175.551 174.600 0.006 0.000 1.287 693 S CA 0.551 58.752 58.200 0.002 0.000 0.990 693 S CB 1.057 64.256 63.200 -0.002 0.000 0.950 693 S HN 1.103 nan 8.310 nan 0.000 0.561 694 E N 0.476 120.676 120.200 0.001 0.000 2.118 694 E HA -0.243 4.105 4.350 -0.003 0.000 0.195 694 E C 0.882 177.484 176.600 0.003 0.000 0.992 694 E CA 1.642 58.044 56.400 0.003 0.000 0.804 694 E CB -0.246 29.452 29.700 -0.002 0.000 0.741 694 E HN 0.710 nan 8.360 nan 0.000 0.458 695 D N 0.463 120.863 120.400 -0.000 0.000 2.178 695 D HA -0.143 4.495 4.640 -0.003 0.000 0.201 695 D C 1.353 177.651 176.300 -0.004 0.000 0.980 695 D CA 0.930 54.928 54.000 -0.003 0.000 0.842 695 D CB -0.091 40.707 40.800 -0.005 0.000 0.948 695 D HN 0.392 nan 8.370 nan 0.000 0.472 696 E N 0.229 120.429 120.200 -0.001 0.000 2.482 696 E HA 0.011 4.359 4.350 -0.003 0.000 0.196 696 E C 0.190 176.787 176.600 -0.004 0.000 1.047 696 E CA -0.086 56.311 56.400 -0.004 0.000 0.869 696 E CB 0.650 30.350 29.700 0.001 0.000 0.836 696 E HN 0.003 nan 8.360 nan 0.000 0.520 697 V N 3.019 122.937 119.914 0.007 0.000 2.439 697 V HA 0.006 4.124 4.120 -0.003 0.000 0.271 697 V C 0.716 176.803 176.094 -0.011 0.000 1.040 697 V CA -0.056 62.252 62.300 0.012 0.000 1.002 697 V CB 0.513 32.357 31.823 0.035 0.000 1.000 697 V HN 0.205 nan 8.190 nan 0.000 0.477 698 T N 3.558 118.089 114.554 -0.038 0.000 2.902 698 T HA 0.366 4.715 4.350 -0.003 0.000 0.280 698 T C -1.717 172.959 174.700 -0.041 0.000 0.992 698 T CA -1.928 60.144 62.100 -0.047 0.000 1.015 698 T CB 1.562 70.386 68.868 -0.072 0.000 1.044 698 T HN 0.357 nan 8.240 nan 0.000 0.520 699 P HA -0.071 nan 4.420 nan 0.000 0.216 699 P C 1.393 178.665 177.300 -0.046 0.000 1.150 699 P CA 0.893 63.973 63.100 -0.033 0.000 0.837 699 P CB -0.019 31.663 31.700 -0.030 0.000 0.786 700 N N -1.421 117.243 118.700 -0.061 0.000 2.244 700 N HA -0.081 4.657 4.740 -0.003 0.000 0.183 700 N C 1.615 177.070 175.510 -0.092 0.000 1.016 700 N CA 1.127 54.134 53.050 -0.072 0.000 0.866 700 N CB -0.528 37.913 38.487 -0.077 0.000 0.980 700 N HN 0.025 nan 8.380 nan 0.000 0.430 701 M N -0.376 119.149 119.600 -0.124 0.000 2.086 701 M HA -0.112 4.366 4.480 -0.003 0.000 0.261 701 M C 2.292 178.634 176.300 0.069 0.000 1.067 701 M CA 1.271 56.495 55.300 -0.126 0.000 1.116 701 M CB -0.187 32.313 32.600 -0.166 0.000 1.348 701 M HN 0.120 nan 8.290 nan 0.000 0.407 702 R N 0.363 120.878 120.500 0.025 0.000 2.081 702 R HA -0.182 4.156 4.340 -0.003 0.000 0.235 702 R C 2.311 178.575 176.300 -0.059 0.000 1.131 702 R CA 1.761 57.873 56.100 0.020 0.000 0.960 702 R CB -0.241 30.067 30.300 0.014 0.000 0.856 702 R HN 0.260 nan 8.270 nan 0.000 0.436 703 R N 0.352 120.804 120.500 -0.079 0.000 2.091 703 R HA -0.177 4.161 4.340 -0.003 0.000 0.238 703 R C 2.133 178.344 176.300 -0.149 0.000 1.136 703 R CA 2.090 58.110 56.100 -0.133 0.000 0.959 703 R CB -0.077 30.169 30.300 -0.089 0.000 0.856 703 R HN 0.434 nan 8.270 nan 0.000 0.437 704 Q N -0.710 119.049 119.800 -0.068 0.000 2.172 704 Q HA -0.037 4.301 4.340 -0.003 0.000 0.200 704 Q C 2.075 178.008 176.000 -0.112 0.000 0.964 704 Q CA 1.159 56.935 55.803 -0.045 0.000 0.855 704 Q CB 0.066 28.825 28.738 0.035 0.000 0.918 704 Q HN 0.426 nan 8.270 nan 0.000 0.444 705 A N 1.679 124.454 122.820 -0.076 0.000 1.969 705 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 705 A C 2.031 179.509 177.584 -0.176 0.000 1.169 705 A CA 1.388 53.354 52.037 -0.119 0.000 0.635 705 A CB -0.310 18.674 19.000 -0.025 0.000 0.810 705 A HN 0.194 nan 8.150 nan 0.000 0.445 706 K N -0.135 120.067 120.400 -0.331 0.000 2.026 706 K HA -0.069 4.249 4.320 -0.003 0.000 0.208 706 K C 2.113 178.174 176.600 -0.899 0.000 1.048 706 K CA 1.214 57.038 56.287 -0.773 0.000 0.929 706 K CB -0.332 31.558 32.500 -1.016 0.000 0.713 706 K HN 0.338 nan 8.250 nan 0.000 0.439 707 A N 0.586 123.042 122.820 -0.608 0.000 1.972 707 A HA -0.091 4.227 4.320 -0.003 0.000 0.219 707 A C 2.180 179.600 177.584 -0.273 0.000 1.169 707 A CA 1.508 53.275 52.037 -0.451 0.000 0.635 707 A CB -0.483 18.394 19.000 -0.204 0.000 0.810 707 A HN 0.187 nan 8.150 nan 0.000 0.446 708 V N 0.787 120.562 119.914 -0.233 0.000 2.358 708 V HA -0.221 3.897 4.120 -0.003 0.000 0.246 708 V C 2.270 178.199 176.094 -0.276 0.000 1.047 708 V CA 1.972 64.142 62.300 -0.216 0.000 1.035 708 V CB -0.907 30.782 31.823 -0.223 0.000 0.658 708 V HN 0.536 nan 8.190 nan 0.000 0.452 709 N N 0.140 118.716 118.700 -0.207 0.000 2.166 709 N HA -0.116 4.622 4.740 -0.003 0.000 0.186 709 N C 1.797 177.344 175.510 0.062 0.000 1.019 709 N CA 1.630 54.638 53.050 -0.071 0.000 0.856 709 N CB -0.395 38.190 38.487 0.164 0.000 0.993 709 N HN 0.551 nan 8.380 nan 0.000 0.426 710 F N 0.488 120.274 119.950 -0.275 0.000 2.146 710 F HA -0.054 4.471 4.527 -0.003 0.000 0.298 710 F C 2.578 177.991 175.800 -0.645 0.000 1.096 710 F CA 0.405 58.097 58.000 -0.514 0.000 1.275 710 F CB -0.401 38.325 39.000 -0.456 0.000 1.008 710 F HN 0.124 nan 8.300 nan 0.000 0.480 711 G N 1.008 109.723 108.800 -0.142 0.000 2.421 711 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.216 711 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.216 711 G C 1.547 176.404 174.900 -0.073 0.000 1.171 711 G CA 0.610 45.669 45.100 -0.069 0.000 0.775 711 G HN 0.134 nan 8.290 nan 0.000 0.543 712 I N 0.976 121.442 120.570 -0.173 0.000 2.194 712 I HA -0.141 4.027 4.170 -0.003 0.000 0.246 712 I C 2.891 179.001 176.117 -0.012 0.000 1.093 712 I CA 0.922 62.132 61.300 -0.150 0.000 1.355 712 I CB -1.009 36.772 38.000 -0.364 0.000 1.046 712 I HN 0.053 nan 8.210 nan 0.000 0.413 713 V N -0.525 119.354 119.914 -0.057 0.000 2.719 713 V HA -0.219 3.899 4.120 -0.003 0.000 0.252 713 V C 2.112 178.301 176.094 0.159 0.000 1.065 713 V CA 1.174 63.481 62.300 0.012 0.000 1.086 713 V CB -0.710 31.073 31.823 -0.065 0.000 0.700 713 V HN 0.371 nan 8.190 nan 0.000 0.467 714 Y N 0.425 120.746 120.300 0.036 0.000 2.546 714 Y HA 0.358 4.907 4.550 -0.003 0.000 0.287 714 Y C 1.512 177.427 175.900 0.026 0.000 1.158 714 Y CA 0.091 58.207 58.100 0.028 0.000 1.307 714 Y CB 0.368 38.858 38.460 0.049 0.000 1.036 714 Y HN 0.412 nan 8.280 nan 0.000 0.532 715 G N 1.965 110.878 108.800 0.189 0.000 2.780 715 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.364 715 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.364 715 G C -0.646 174.337 174.900 0.139 0.000 1.045 715 G CA -0.842 44.335 45.100 0.129 0.000 1.202 715 G HN 0.173 nan 8.290 nan 0.000 0.534 716 I N 1.791 122.438 120.570 0.129 0.000 2.948 716 I HA 0.375 4.543 4.170 -0.003 0.000 0.303 716 I C 0.897 177.100 176.117 0.143 0.000 1.224 716 I CA 1.349 62.716 61.300 0.113 0.000 1.442 716 I CB 0.761 38.814 38.000 0.088 0.000 1.328 716 I HN 1.308 nan 8.210 nan 0.000 0.578 717 S N 4.344 120.130 115.700 0.144 0.000 2.649 717 S HA 0.321 4.790 4.470 -0.003 0.000 0.274 717 S C 0.155 174.857 174.600 0.169 0.000 1.176 717 S CA -0.387 57.920 58.200 0.179 0.000 0.988 717 S CB 1.307 64.637 63.200 0.217 0.000 1.071 717 S HN 0.678 nan 8.310 nan 0.000 0.478 718 D N 1.945 122.451 120.400 0.175 0.000 2.311 718 D HA -0.226 4.413 4.640 -0.003 0.000 0.212 718 D C 1.083 177.476 176.300 0.154 0.000 0.972 718 D CA 1.169 55.252 54.000 0.139 0.000 0.887 718 D CB -0.364 40.514 40.800 0.131 0.000 0.915 718 D HN 0.664 nan 8.370 nan 0.000 0.497 719 Y N 1.282 121.640 120.300 0.097 0.000 2.176 719 Y HA 0.179 4.727 4.550 -0.003 0.000 0.291 719 Y C 2.584 178.537 175.900 0.089 0.000 1.122 719 Y CA 1.877 60.032 58.100 0.091 0.000 1.128 719 Y CB -0.515 38.015 38.460 0.116 0.000 1.005 719 Y HN -0.009 nan 8.280 nan 0.000 0.509 720 G N 0.519 109.309 108.800 -0.017 0.000 2.432 720 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.219 720 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.219 720 G C 1.528 176.394 174.900 -0.057 0.000 1.135 720 G CA 1.050 46.096 45.100 -0.089 0.000 0.767 720 G HN 0.445 nan 8.290 nan 0.000 0.550 721 L N 1.099 122.322 121.223 0.000 0.000 2.072 721 L HA 0.319 4.657 4.340 -0.003 0.000 0.205 721 L C 3.049 179.909 176.870 -0.016 0.000 1.079 721 L CA 1.868 56.719 54.840 0.018 0.000 0.752 721 L CB -0.710 41.379 42.059 0.050 0.000 0.906 721 L HN 0.202 nan 8.230 nan 0.000 0.436 722 A N -0.839 121.949 122.820 -0.053 0.000 1.865 722 A HA -0.328 3.990 4.320 -0.003 0.000 0.217 722 A C 2.331 179.859 177.584 -0.093 0.000 1.191 722 A CA 2.112 54.108 52.037 -0.069 0.000 0.623 722 A CB -0.861 18.104 19.000 -0.058 0.000 0.826 722 A HN 0.645 nan 8.150 nan 0.000 0.444 723 Q N -0.411 119.275 119.800 -0.191 0.000 2.061 723 Q HA -0.242 4.096 4.340 -0.003 0.000 0.204 723 Q C 2.205 178.162 176.000 -0.071 0.000 0.984 723 Q CA 1.833 57.533 55.803 -0.172 0.000 0.846 723 Q CB -0.271 28.277 28.738 -0.317 0.000 0.902 723 Q HN 0.764 nan 8.270 nan 0.000 0.421 724 N N 0.340 119.011 118.700 -0.048 0.000 2.120 724 N HA -0.155 4.584 4.740 -0.003 0.000 0.188 724 N C 1.506 177.023 175.510 0.013 0.000 1.024 724 N CA 1.143 54.196 53.050 0.005 0.000 0.852 724 N CB -0.101 38.406 38.487 0.034 0.000 1.003 724 N HN 0.329 nan 8.380 nan 0.000 0.424 725 L N 0.629 121.861 121.223 0.017 0.000 2.592 725 L HA 0.139 4.477 4.340 -0.003 0.000 0.227 725 L C -0.125 176.761 176.870 0.027 0.000 1.127 725 L CA -0.076 54.786 54.840 0.038 0.000 0.884 725 L CB -0.322 41.793 42.059 0.093 0.000 1.065 725 L HN 0.097 nan 8.230 nan 0.000 0.457 726 N N 1.897 120.602 118.700 0.007 0.000 2.696 726 N HA -0.187 4.551 4.740 -0.003 0.000 0.256 726 N C -0.495 175.017 175.510 0.003 0.000 1.031 726 N CA 1.271 54.325 53.050 0.006 0.000 0.730 726 N CB -1.230 37.268 38.487 0.018 0.000 0.894 726 N HN 0.550 nan 8.380 nan 0.000 0.544 727 I N -4.129 116.432 120.570 -0.015 0.000 3.343 727 I HA 0.616 4.784 4.170 -0.003 0.000 0.315 727 I C 0.620 176.712 176.117 -0.042 0.000 1.153 727 I CA -1.107 60.173 61.300 -0.033 0.000 0.952 727 I CB 1.856 39.818 38.000 -0.065 0.000 1.287 727 I HN 0.040 nan 8.210 nan 0.000 0.472 728 S N 0.920 116.587 115.700 -0.054 0.000 2.614 728 S HA 0.420 4.889 4.470 -0.003 0.000 0.265 728 S C 0.802 175.378 174.600 -0.040 0.000 1.303 728 S CA -0.553 57.627 58.200 -0.033 0.000 1.000 728 S CB 1.542 64.725 63.200 -0.028 0.000 0.935 728 S HN 0.777 nan 8.310 nan 0.000 0.551 729 R N 0.864 121.369 120.500 0.008 0.000 2.070 729 R HA -0.072 4.266 4.340 -0.003 0.000 0.233 729 R C 2.406 178.705 176.300 -0.002 0.000 1.137 729 R CA 1.721 57.842 56.100 0.034 0.000 0.945 729 R CB -0.496 29.857 30.300 0.089 0.000 0.845 729 R HN 0.791 nan 8.270 nan 0.000 0.430 730 K N 1.144 121.540 120.400 -0.008 0.000 2.113 730 K HA -0.224 4.094 4.320 -0.003 0.000 0.208 730 K C 1.742 178.299 176.600 -0.072 0.000 1.047 730 K CA 1.782 58.058 56.287 -0.018 0.000 0.928 730 K CB 0.078 32.571 32.500 -0.012 0.000 0.716 730 K HN 0.262 nan 8.250 nan 0.000 0.446 731 E N -0.325 119.794 120.200 -0.136 0.000 2.072 731 E HA -0.149 4.199 4.350 -0.003 0.000 0.190 731 E C 2.010 178.325 176.600 -0.476 0.000 0.982 731 E CA 0.898 57.120 56.400 -0.296 0.000 0.803 731 E CB -0.097 29.415 29.700 -0.314 0.000 0.755 731 E HN 0.418 nan 8.360 nan 0.000 0.453 732 A N 1.605 124.241 122.820 -0.307 0.000 1.933 732 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 732 A C 2.385 179.932 177.584 -0.062 0.000 1.175 732 A CA 1.628 53.542 52.037 -0.205 0.000 0.628 732 A CB -0.549 18.415 19.000 -0.060 0.000 0.814 732 A HN 0.283 nan 8.150 nan 0.000 0.444 733 A N -0.222 122.581 122.820 -0.029 0.000 1.933 733 A HA -0.163 4.155 4.320 -0.003 0.000 0.218 733 A C 1.916 179.538 177.584 0.063 0.000 1.175 733 A CA 1.587 53.652 52.037 0.047 0.000 0.628 733 A CB -0.488 18.545 19.000 0.055 0.000 0.814 733 A HN 0.635 nan 8.150 nan 0.000 0.444 734 E N -0.798 119.409 120.200 0.011 0.000 2.077 734 E HA -0.153 4.196 4.350 -0.003 0.000 0.193 734 E C 1.772 178.502 176.600 0.217 0.000 0.989 734 E CA 1.143 57.589 56.400 0.077 0.000 0.800 734 E CB -0.323 29.394 29.700 0.028 0.000 0.746 734 E HN 0.794 nan 8.360 nan 0.000 0.452 735 F N 0.720 120.693 119.950 0.038 0.000 2.102 735 F HA -0.210 4.315 4.527 -0.003 0.000 0.298 735 F C 2.383 178.158 175.800 -0.041 0.000 1.105 735 F CA 0.349 58.349 58.000 -0.001 0.000 1.239 735 F CB -0.166 38.836 39.000 0.003 0.000 0.991 735 F HN 0.010 nan 8.300 nan 0.000 0.474 736 I N 0.235 120.898 120.570 0.155 0.000 2.226 736 I HA -0.306 3.862 4.170 -0.003 0.000 0.245 736 I C 2.418 178.525 176.117 -0.016 0.000 1.100 736 I CA 1.533 62.812 61.300 -0.036 0.000 1.374 736 I CB -0.520 37.488 38.000 0.013 0.000 1.057 736 I HN 0.178 nan 8.210 nan 0.000 0.413 737 E N 0.946 121.232 120.200 0.143 0.000 2.110 737 E HA -0.224 4.124 4.350 -0.003 0.000 0.193 737 E C 2.378 179.075 176.600 0.163 0.000 0.988 737 E CA 0.927 57.455 56.400 0.214 0.000 0.804 737 E CB 0.155 29.959 29.700 0.174 0.000 0.745 737 E HN 0.266 nan 8.360 nan 0.000 0.458 738 R N -0.224 120.344 120.500 0.114 0.000 2.075 738 R HA -0.161 4.177 4.340 -0.003 0.000 0.232 738 R C 2.226 178.538 176.300 0.020 0.000 1.126 738 R CA 1.313 57.446 56.100 0.054 0.000 0.963 738 R CB -1.096 29.221 30.300 0.028 0.000 0.858 738 R HN 0.397 nan 8.270 nan 0.000 0.435 739 Y N 0.696 120.932 120.300 -0.107 0.000 2.128 739 Y HA -0.237 4.311 4.550 -0.003 0.000 0.284 739 Y C 1.917 177.853 175.900 0.060 0.000 1.154 739 Y CA 1.558 59.609 58.100 -0.082 0.000 1.149 739 Y CB -0.340 37.958 38.460 -0.272 0.000 0.976 739 Y HN -0.133 nan 8.280 nan 0.000 0.505 740 F N 0.777 120.878 119.950 0.252 0.000 2.293 740 F HA -0.104 4.421 4.527 -0.003 0.000 0.300 740 F C 2.219 178.029 175.800 0.017 0.000 1.086 740 F CA 1.353 59.449 58.000 0.160 0.000 1.375 740 F CB -0.759 38.355 39.000 0.190 0.000 1.045 740 F HN 0.185 nan 8.300 nan 0.000 0.516 741 E N -0.609 119.675 120.200 0.139 0.000 2.152 741 E HA -0.113 4.235 4.350 -0.003 0.000 0.192 741 E C 2.208 178.737 176.600 -0.119 0.000 0.983 741 E CA 1.290 57.704 56.400 0.023 0.000 0.818 741 E CB -0.154 29.551 29.700 0.009 0.000 0.758 741 E HN 0.240 nan 8.360 nan 0.000 0.467 742 S N 0.097 115.639 115.700 -0.264 0.000 2.425 742 S HA 0.028 4.496 4.470 -0.003 0.000 0.225 742 S C 0.437 174.500 174.600 -0.895 0.000 1.024 742 S CA 0.594 58.423 58.200 -0.617 0.000 0.951 742 S CB 0.143 62.847 63.200 -0.827 0.000 0.796 742 S HN 0.118 nan 8.310 nan 0.000 0.498 743 F N 1.772 121.563 119.950 -0.265 0.000 2.449 743 F HA 0.353 4.879 4.527 -0.003 0.000 0.329 743 F C -1.845 173.966 175.800 0.018 0.000 1.245 743 F CA -2.184 55.704 58.000 -0.185 0.000 1.193 743 F CB 1.183 39.948 39.000 -0.391 0.000 1.425 743 F HN -0.010 nan 8.300 nan 0.000 0.544 744 P HA -0.158 nan 4.420 nan 0.000 0.218 744 P C 1.704 179.076 177.300 0.120 0.000 1.148 744 P CA 1.539 64.703 63.100 0.107 0.000 0.822 744 P CB 0.320 32.042 31.700 0.037 0.000 0.784 745 G N 0.260 109.142 108.800 0.136 0.000 2.408 745 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.217 745 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.217 745 G C 1.724 176.739 174.900 0.193 0.000 1.150 745 G CA 0.569 45.748 45.100 0.131 0.000 0.776 745 G HN 0.178 nan 8.290 nan 0.000 0.542 746 V N 0.810 120.890 119.914 0.276 0.000 2.358 746 V HA -0.133 3.986 4.120 -0.003 0.000 0.246 746 V C 2.653 178.958 176.094 0.353 0.000 1.047 746 V CA 2.160 64.686 62.300 0.376 0.000 1.035 746 V CB -0.366 31.759 31.823 0.502 0.000 0.658 746 V HN 0.421 nan 8.190 nan 0.000 0.452 747 K N 0.423 120.966 120.400 0.239 0.000 2.026 747 K HA -0.243 4.075 4.320 -0.003 0.000 0.208 747 K C 2.421 178.922 176.600 -0.165 0.000 1.048 747 K CA 1.814 57.933 56.287 -0.281 0.000 0.929 747 K CB -0.197 32.091 32.500 -0.354 0.000 0.713 747 K HN 0.329 nan 8.250 nan 0.000 0.439 748 R N -0.268 120.220 120.500 -0.020 0.000 2.083 748 R HA -0.227 4.111 4.340 -0.003 0.000 0.237 748 R C 2.393 178.696 176.300 0.006 0.000 1.137 748 R CA 1.913 58.006 56.100 -0.013 0.000 0.951 748 R CB -0.589 29.729 30.300 0.029 0.000 0.851 748 R HN 0.365 nan 8.270 nan 0.000 0.434 749 Y N 0.916 121.208 120.300 -0.014 0.000 2.128 749 Y HA -0.238 4.310 4.550 -0.003 0.000 0.284 749 Y C 2.125 178.015 175.900 -0.017 0.000 1.154 749 Y CA 1.868 59.964 58.100 -0.005 0.000 1.149 749 Y CB -0.207 38.270 38.460 0.028 0.000 0.976 749 Y HN 0.032 nan 8.280 nan 0.000 0.505 750 M N 0.510 119.957 119.600 -0.254 0.000 2.159 750 M HA -0.197 4.281 4.480 -0.003 0.000 0.263 750 M C 1.992 178.112 176.300 -0.300 0.000 1.063 750 M CA 1.741 56.843 55.300 -0.330 0.000 1.110 750 M CB -1.176 31.375 32.600 -0.081 0.000 1.374 750 M HN 0.436 nan 8.290 nan 0.000 0.411 751 E N 0.055 120.114 120.200 -0.235 0.000 2.046 751 E HA -0.153 4.195 4.350 -0.003 0.000 0.190 751 E C 1.855 178.349 176.600 -0.175 0.000 0.982 751 E CA 0.949 57.241 56.400 -0.181 0.000 0.800 751 E CB -0.098 29.513 29.700 -0.149 0.000 0.756 751 E HN 0.474 nan 8.360 nan 0.000 0.449 752 N N 0.927 119.520 118.700 -0.178 0.000 2.166 752 N HA -0.144 4.594 4.740 -0.003 0.000 0.186 752 N C 1.788 177.181 175.510 -0.195 0.000 1.019 752 N CA 0.665 53.625 53.050 -0.150 0.000 0.856 752 N CB -0.206 38.225 38.487 -0.094 0.000 0.993 752 N HN 0.101 nan 8.380 nan 0.000 0.426 753 I N 0.534 120.903 120.570 -0.335 0.000 2.315 753 I HA -0.136 4.032 4.170 -0.003 0.000 0.248 753 I C 1.826 177.806 176.117 -0.228 0.000 1.117 753 I CA 0.743 61.846 61.300 -0.327 0.000 1.404 753 I CB -0.157 37.484 38.000 -0.598 0.000 1.071 753 I HN -0.145 nan 8.210 nan 0.000 0.419 754 V N 0.293 120.078 119.914 -0.216 0.000 2.358 754 V HA -0.299 3.819 4.120 -0.003 0.000 0.246 754 V C 2.452 178.474 176.094 -0.120 0.000 1.047 754 V CA 2.112 64.322 62.300 -0.150 0.000 1.035 754 V CB -0.756 30.989 31.823 -0.130 0.000 0.658 754 V HN 0.569 nan 8.190 nan 0.000 0.452 755 Q N 0.018 119.747 119.800 -0.118 0.000 2.050 755 Q HA -0.283 4.055 4.340 -0.003 0.000 0.202 755 Q C 2.324 178.263 176.000 -0.101 0.000 0.980 755 Q CA 2.243 57.990 55.803 -0.093 0.000 0.840 755 Q CB -0.177 28.511 28.738 -0.084 0.000 0.898 755 Q HN 0.747 nan 8.270 nan 0.000 0.424 756 E N -0.439 119.688 120.200 -0.122 0.000 2.077 756 E HA -0.217 4.131 4.350 -0.003 0.000 0.193 756 E C 1.842 178.337 176.600 -0.176 0.000 0.989 756 E CA 1.010 57.325 56.400 -0.142 0.000 0.800 756 E CB -0.160 29.455 29.700 -0.143 0.000 0.746 756 E HN 0.489 nan 8.360 nan 0.000 0.452 757 A N 1.515 124.240 122.820 -0.159 0.000 1.908 757 A HA -0.236 4.082 4.320 -0.003 0.000 0.218 757 A C 2.106 179.627 177.584 -0.106 0.000 1.181 757 A CA 1.828 53.777 52.037 -0.148 0.000 0.627 757 A CB -0.484 18.451 19.000 -0.109 0.000 0.818 757 A HN 0.202 nan 8.150 nan 0.000 0.445 758 K N -0.843 119.507 120.400 -0.084 0.000 2.057 758 K HA -0.178 4.140 4.320 -0.003 0.000 0.206 758 K C 2.333 178.903 176.600 -0.051 0.000 1.050 758 K CA 1.401 57.657 56.287 -0.052 0.000 0.935 758 K CB -0.171 32.302 32.500 -0.044 0.000 0.715 758 K HN 0.552 nan 8.250 nan 0.000 0.439 759 Q N 1.168 120.922 119.800 -0.076 0.000 2.016 759 Q HA -0.153 4.185 4.340 -0.003 0.000 0.200 759 Q C 1.520 177.473 176.000 -0.078 0.000 0.978 759 Q CA 1.701 57.463 55.803 -0.068 0.000 0.833 759 Q CB 0.113 28.806 28.738 -0.076 0.000 0.895 759 Q HN 0.295 nan 8.270 nan 0.000 0.427 760 K N -1.397 118.903 120.400 -0.165 0.000 2.243 760 K HA 0.069 4.387 4.320 -0.003 0.000 0.201 760 K C 1.181 177.724 176.600 -0.094 0.000 1.051 760 K CA 0.692 56.844 56.287 -0.225 0.000 0.970 760 K CB 0.349 32.471 32.500 -0.629 0.000 0.755 760 K HN 0.475 nan 8.250 nan 0.000 0.465 761 G N 1.136 109.892 108.800 -0.072 0.000 2.176 761 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.232 761 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.232 761 G C -0.154 174.880 174.900 0.222 0.000 0.986 761 G CA 0.518 45.696 45.100 0.131 0.000 0.643 761 G HN 0.410 nan 8.290 nan 0.000 0.522 762 Y N -2.217 118.069 120.300 -0.022 0.000 2.713 762 Y HA 0.719 5.267 4.550 -0.002 0.000 0.335 762 Y C -0.376 175.445 175.900 -0.132 0.000 1.222 762 Y CA -1.236 56.770 58.100 -0.157 0.000 1.061 762 Y CB 0.827 38.986 38.460 -0.501 0.000 1.314 762 Y HN 1.008 nan 8.280 nan 0.000 0.453 763 V N -0.724 119.195 119.914 0.008 0.000 2.960 763 V HA 1.002 5.120 4.120 -0.003 0.000 0.315 763 V C -0.405 175.753 176.094 0.106 0.000 1.087 763 V CA -0.200 62.090 62.300 -0.016 0.000 0.982 763 V CB 1.315 33.122 31.823 -0.027 0.000 1.039 763 V HN 1.391 nan 8.190 nan 0.000 0.437 764 T N -0.697 113.912 114.554 0.092 0.000 2.916 764 T HA 0.814 5.162 4.350 -0.003 0.000 0.292 764 T C -0.030 174.703 174.700 0.056 0.000 1.064 764 T CA 0.018 62.179 62.100 0.101 0.000 1.011 764 T CB 1.735 70.709 68.868 0.176 0.000 1.152 764 T HN 1.488 nan 8.240 nan 0.000 0.510 765 T N -0.443 114.125 114.554 0.022 0.000 2.937 765 T HA 0.488 4.836 4.350 -0.003 0.000 0.283 765 T C 1.271 175.924 174.700 -0.078 0.000 1.012 765 T CA -0.804 61.285 62.100 -0.018 0.000 0.997 765 T CB 1.003 69.850 68.868 -0.036 0.000 1.136 765 T HN 0.535 nan 8.240 nan 0.000 0.551 766 L N 0.252 121.414 121.223 -0.101 0.000 2.051 766 L HA 0.054 4.393 4.340 -0.003 0.000 0.214 766 L C 1.821 178.484 176.870 -0.345 0.000 1.076 766 L CA 1.795 56.538 54.840 -0.161 0.000 0.758 766 L CB -0.765 41.217 42.059 -0.128 0.000 0.890 766 L HN 0.703 nan 8.230 nan 0.000 0.433 767 L N -0.727 120.326 121.223 -0.282 0.000 2.685 767 L HA 0.124 4.462 4.340 -0.003 0.000 0.233 767 L C 0.151 176.858 176.870 -0.272 0.000 1.173 767 L CA -0.126 54.523 54.840 -0.318 0.000 0.961 767 L CB -0.578 41.406 42.059 -0.125 0.000 1.217 767 L HN 0.438 nan 8.230 nan 0.000 0.478 768 H N -1.360 117.709 119.070 -0.001 0.000 3.049 768 H HA -0.155 4.400 4.556 -0.003 0.000 0.250 768 H C 0.914 176.223 175.328 -0.032 0.000 1.219 768 H CA 0.399 56.444 56.048 -0.006 0.000 1.117 768 H CB -1.253 28.507 29.762 -0.003 0.000 1.251 768 H HN 0.438 nan 8.280 nan 0.000 0.338 769 R N 1.063 121.575 120.500 0.020 0.000 2.694 769 R HA 0.398 4.736 4.340 -0.003 0.000 0.268 769 R C 0.561 176.831 176.300 -0.050 0.000 1.061 769 R CA -0.131 55.950 56.100 -0.031 0.000 1.133 769 R CB 0.900 31.171 30.300 -0.047 0.000 1.020 769 R HN 0.301 nan 8.270 nan 0.000 0.475 770 R N 1.879 122.303 120.500 -0.126 0.000 2.744 770 R HA 0.376 4.715 4.340 -0.003 0.000 0.279 770 R C -1.382 174.785 176.300 -0.222 0.000 0.977 770 R CA -0.808 55.174 56.100 -0.197 0.000 0.906 770 R CB 1.502 31.569 30.300 -0.390 0.000 1.197 770 R HN 0.641 nan 8.270 nan 0.000 0.463 771 R N 3.460 123.839 120.500 -0.201 0.000 2.502 771 R HA 0.238 4.577 4.340 -0.003 0.000 0.298 771 R C -1.610 174.613 176.300 -0.128 0.000 1.018 771 R CA -0.514 55.509 56.100 -0.128 0.000 0.899 771 R CB 0.911 31.182 30.300 -0.047 0.000 1.181 771 R HN 0.569 nan 8.270 nan 0.000 0.444 772 Y N 4.192 124.534 120.300 0.070 0.000 2.359 772 Y HA 0.229 4.778 4.550 -0.002 0.000 0.330 772 Y C 0.470 176.414 175.900 0.073 0.000 1.143 772 Y CA -0.183 57.981 58.100 0.106 0.000 1.318 772 Y CB 1.085 39.585 38.460 0.066 0.000 1.234 772 Y HN 0.398 nan 8.280 nan 0.000 0.522 773 L N 6.391 127.737 121.223 0.206 0.000 2.637 773 L HA 0.244 4.582 4.340 -0.003 0.000 0.241 773 L C -1.694 175.240 176.870 0.107 0.000 1.398 773 L CA -1.383 53.525 54.840 0.114 0.000 0.895 773 L CB 0.956 43.039 42.059 0.040 0.000 1.183 773 L HN 0.520 nan 8.230 nan 0.000 0.497 774 P HA -0.176 nan 4.420 nan 0.000 0.218 774 P C 0.491 177.829 177.300 0.064 0.000 1.148 774 P CA 1.181 64.334 63.100 0.088 0.000 0.822 774 P CB 0.420 32.166 31.700 0.077 0.000 0.784 775 D N -0.534 119.907 120.400 0.068 0.000 2.378 775 D HA -0.063 4.576 4.640 -0.003 0.000 0.222 775 D C 1.694 178.016 176.300 0.036 0.000 0.980 775 D CA 0.245 54.281 54.000 0.059 0.000 0.907 775 D CB -0.769 40.084 40.800 0.088 0.000 0.899 775 D HN 0.160 nan 8.370 nan 0.000 0.527 776 I N 0.679 121.265 120.570 0.026 0.000 2.700 776 I HA -0.187 3.982 4.170 -0.003 0.000 0.261 776 I C 1.762 177.879 176.117 -0.001 0.000 1.219 776 I CA 1.216 62.516 61.300 -0.000 0.000 1.463 776 I CB -0.098 37.896 38.000 -0.010 0.000 1.092 776 I HN -0.014 nan 8.210 nan 0.000 0.452 777 T N -3.562 111.000 114.554 0.013 0.000 3.092 777 T HA 0.205 4.554 4.350 -0.003 0.000 0.258 777 T C 0.923 175.634 174.700 0.019 0.000 1.031 777 T CA 0.065 62.173 62.100 0.013 0.000 0.925 777 T CB -0.442 68.436 68.868 0.016 0.000 1.036 777 T HN 0.188 nan 8.240 nan 0.000 0.544 778 S N 0.947 116.660 115.700 0.022 0.000 2.560 778 S HA 0.222 4.691 4.470 -0.003 0.000 0.284 778 S C 1.092 175.712 174.600 0.033 0.000 1.327 778 S CA -0.518 57.699 58.200 0.028 0.000 1.055 778 S CB 0.593 63.812 63.200 0.032 0.000 0.868 778 S HN 0.355 nan 8.310 nan 0.000 0.506 779 R N 2.431 122.954 120.500 0.040 0.000 2.310 779 R HA 0.231 4.569 4.340 -0.003 0.000 0.202 779 R C 0.371 176.714 176.300 0.073 0.000 0.933 779 R CA 0.065 56.196 56.100 0.052 0.000 1.054 779 R CB -0.216 30.109 30.300 0.043 0.000 0.985 779 R HN 0.535 nan 8.270 nan 0.000 0.489 780 N N 0.379 119.119 118.700 0.067 0.000 2.414 780 N HA -0.050 4.689 4.740 -0.003 0.000 0.256 780 N C 0.383 175.961 175.510 0.113 0.000 1.029 780 N CA -0.045 53.058 53.050 0.088 0.000 0.948 780 N CB 0.467 38.989 38.487 0.059 0.000 1.102 780 N HN -0.004 nan 8.380 nan 0.000 0.496 781 F N 5.157 125.114 119.950 0.012 0.000 2.065 781 F HA -0.259 4.266 4.527 -0.003 0.000 0.298 781 F C 1.725 177.540 175.800 0.025 0.000 1.112 781 F CA 1.670 59.678 58.000 0.014 0.000 1.212 781 F CB 0.094 39.095 39.000 0.001 0.000 0.975 781 F HN 0.533 nan 8.300 nan 0.000 0.476 782 N N 0.299 119.062 118.700 0.105 0.000 2.120 782 N HA -0.156 4.583 4.740 -0.003 0.000 0.188 782 N C 2.024 177.527 175.510 -0.012 0.000 1.024 782 N CA 1.723 54.780 53.050 0.012 0.000 0.852 782 N CB -0.823 37.699 38.487 0.059 0.000 1.003 782 N HN 0.246 nan 8.380 nan 0.000 0.424 783 V N 1.509 121.432 119.914 0.015 0.000 2.295 783 V HA -0.175 3.943 4.120 -0.003 0.000 0.246 783 V C 2.572 178.694 176.094 0.046 0.000 1.049 783 V CA 1.499 63.825 62.300 0.045 0.000 1.024 783 V CB -0.447 31.400 31.823 0.040 0.000 0.648 783 V HN 0.294 nan 8.190 nan 0.000 0.447 784 R N -0.039 120.447 120.500 -0.024 0.000 2.092 784 R HA -0.138 4.200 4.340 -0.003 0.000 0.231 784 R C 2.462 178.695 176.300 -0.112 0.000 1.119 784 R CA 1.784 57.851 56.100 -0.056 0.000 0.970 784 R CB -0.259 29.998 30.300 -0.073 0.000 0.864 784 R HN 0.503 nan 8.270 nan 0.000 0.440 785 S N 0.436 115.996 115.700 -0.232 0.000 2.368 785 S HA -0.152 4.316 4.470 -0.003 0.000 0.225 785 S C 1.411 175.985 174.600 -0.044 0.000 1.030 785 S CA 1.269 59.321 58.200 -0.247 0.000 0.999 785 S CB -0.399 62.531 63.200 -0.450 0.000 0.844 785 S HN 0.373 nan 8.310 nan 0.000 0.459 786 F N 2.587 122.476 119.950 -0.103 0.000 2.134 786 F HA -0.090 4.435 4.527 -0.003 0.000 0.299 786 F C 2.307 178.090 175.800 -0.028 0.000 1.097 786 F CA 0.852 58.828 58.000 -0.040 0.000 1.264 786 F CB -0.766 38.221 39.000 -0.021 0.000 1.001 786 F HN 0.173 nan 8.300 nan 0.000 0.479 787 A N -0.079 122.724 122.820 -0.028 0.000 1.933 787 A HA -0.190 4.129 4.320 -0.003 0.000 0.218 787 A C 2.139 179.637 177.584 -0.142 0.000 1.175 787 A CA 1.805 53.783 52.037 -0.097 0.000 0.628 787 A CB -0.820 18.177 19.000 -0.006 0.000 0.814 787 A HN 0.536 nan 8.150 nan 0.000 0.444 788 E N -0.511 119.619 120.200 -0.117 0.000 2.072 788 E HA -0.167 4.182 4.350 -0.003 0.000 0.191 788 E C 2.320 178.848 176.600 -0.119 0.000 0.985 788 E CA 0.991 57.325 56.400 -0.110 0.000 0.801 788 E CB -0.162 29.480 29.700 -0.096 0.000 0.750 788 E HN 0.520 nan 8.360 nan 0.000 0.452 789 R N 0.102 120.516 120.500 -0.142 0.000 2.092 789 R HA -0.050 4.288 4.340 -0.003 0.000 0.231 789 R C 2.317 178.509 176.300 -0.180 0.000 1.119 789 R CA 1.128 57.154 56.100 -0.123 0.000 0.970 789 R CB -0.193 30.045 30.300 -0.104 0.000 0.864 789 R HN 0.215 nan 8.270 nan 0.000 0.440 790 M N -0.028 119.381 119.600 -0.318 0.000 2.159 790 M HA -0.115 4.363 4.480 -0.003 0.000 0.263 790 M C 2.464 178.683 176.300 -0.135 0.000 1.063 790 M CA 1.655 56.788 55.300 -0.280 0.000 1.110 790 M CB -0.201 32.186 32.600 -0.355 0.000 1.374 790 M HN 0.222 nan 8.290 nan 0.000 0.411 791 A N 0.136 122.884 122.820 -0.121 0.000 1.933 791 A HA -0.154 4.165 4.320 -0.003 0.000 0.218 791 A C 2.092 179.638 177.584 -0.063 0.000 1.175 791 A CA 1.526 53.509 52.037 -0.089 0.000 0.628 791 A CB -0.541 18.394 19.000 -0.109 0.000 0.814 791 A HN 0.468 nan 8.150 nan 0.000 0.444 792 M N -0.706 118.859 119.600 -0.057 0.000 2.156 792 M HA -0.084 4.394 4.480 -0.003 0.000 0.264 792 M C 2.152 178.537 176.300 0.142 0.000 1.067 792 M CA 1.487 56.795 55.300 0.015 0.000 1.131 792 M CB -0.393 32.223 32.600 0.026 0.000 1.368 792 M HN 0.607 nan 8.290 nan 0.000 0.416 793 N N -0.186 118.556 118.700 0.070 0.000 2.333 793 N HA -0.085 4.654 4.740 -0.003 0.000 0.178 793 N C 1.328 176.871 175.510 0.055 0.000 1.018 793 N CA 1.335 54.434 53.050 0.081 0.000 0.882 793 N CB 0.130 38.651 38.487 0.056 0.000 0.984 793 N HN 0.199 nan 8.380 nan 0.000 0.434 794 T N 1.650 116.218 114.554 0.023 0.000 2.708 794 T HA -0.026 4.323 4.350 -0.003 0.000 0.266 794 T C -0.996 173.722 174.700 0.030 0.000 1.037 794 T CA 1.148 63.255 62.100 0.012 0.000 1.146 794 T CB -0.992 67.870 68.868 -0.011 0.000 0.865 794 T HN 0.364 nan 8.240 nan 0.000 0.435 795 P HA 0.053 nan 4.420 nan 0.000 0.220 795 P C 1.240 178.555 177.300 0.024 0.000 1.148 795 P CA 0.822 63.962 63.100 0.066 0.000 0.803 795 P CB -0.129 31.664 31.700 0.155 0.000 0.782 796 I N -1.228 119.362 120.570 0.032 0.000 2.206 796 I HA -0.200 3.969 4.170 -0.003 0.000 0.239 796 I C 2.483 178.587 176.117 -0.023 0.000 1.078 796 I CA 1.177 62.468 61.300 -0.015 0.000 1.367 796 I CB -0.748 37.256 38.000 0.007 0.000 1.078 796 I HN -0.112 nan 8.210 nan 0.000 0.413 797 Q N 0.884 120.684 119.800 0.001 0.000 2.050 797 Q HA -0.143 4.195 4.340 -0.003 0.000 0.202 797 Q C 2.324 178.314 176.000 -0.017 0.000 0.980 797 Q CA 1.978 57.776 55.803 -0.008 0.000 0.840 797 Q CB -0.872 27.867 28.738 0.002 0.000 0.898 797 Q HN 0.621 nan 8.270 nan 0.000 0.424 798 G N 0.222 109.015 108.800 -0.011 0.000 2.418 798 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.217 798 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.217 798 G C 1.674 176.555 174.900 -0.031 0.000 1.158 798 G CA 0.979 46.071 45.100 -0.013 0.000 0.771 798 G HN 0.311 nan 8.290 nan 0.000 0.545 799 S N 0.823 116.496 115.700 -0.046 0.000 2.402 799 S HA 0.051 4.519 4.470 -0.003 0.000 0.229 799 S C 2.743 177.280 174.600 -0.105 0.000 1.021 799 S CA 1.038 59.193 58.200 -0.076 0.000 0.974 799 S CB -0.249 62.904 63.200 -0.079 0.000 0.800 799 S HN 0.570 nan 8.310 nan 0.000 0.484 800 A N 1.418 124.176 122.820 -0.103 0.000 1.930 800 A HA 0.148 4.467 4.320 -0.003 0.000 0.217 800 A C 2.306 179.836 177.584 -0.090 0.000 1.175 800 A CA 1.582 53.537 52.037 -0.137 0.000 0.627 800 A CB -0.906 18.028 19.000 -0.111 0.000 0.815 800 A HN 0.502 nan 8.150 nan 0.000 0.443 801 A N 0.153 122.951 122.820 -0.037 0.000 1.898 801 A HA -0.154 4.165 4.320 -0.003 0.000 0.216 801 A C 1.769 179.350 177.584 -0.006 0.000 1.181 801 A CA 1.786 53.828 52.037 0.008 0.000 0.620 801 A CB -0.566 18.455 19.000 0.035 0.000 0.819 801 A HN 0.439 nan 8.150 nan 0.000 0.442 802 D N 0.243 120.625 120.400 -0.030 0.000 2.104 802 D HA -0.158 4.481 4.640 -0.003 0.000 0.194 802 D C 1.853 178.123 176.300 -0.050 0.000 0.994 802 D CA 1.394 55.371 54.000 -0.038 0.000 0.830 802 D CB -0.396 40.365 40.800 -0.064 0.000 0.959 802 D HN 0.533 nan 8.370 nan 0.000 0.452 803 I N 0.626 121.142 120.570 -0.090 0.000 2.142 803 I HA -0.217 3.952 4.170 -0.003 0.000 0.240 803 I C 2.575 178.674 176.117 -0.030 0.000 1.078 803 I CA 0.681 61.916 61.300 -0.110 0.000 1.343 803 I CB -0.143 37.712 38.000 -0.243 0.000 1.046 803 I HN -0.044 nan 8.210 nan 0.000 0.405 804 I N 0.756 121.325 120.570 -0.001 0.000 2.361 804 I HA -0.294 3.875 4.170 -0.003 0.000 0.251 804 I C 2.428 178.589 176.117 0.073 0.000 1.133 804 I CA 1.585 62.968 61.300 0.138 0.000 1.413 804 I CB -0.102 38.003 38.000 0.174 0.000 1.073 804 I HN 0.138 nan 8.210 nan 0.000 0.424 805 K N 0.494 120.911 120.400 0.029 0.000 2.097 805 K HA -0.230 4.088 4.320 -0.003 0.000 0.205 805 K C 2.169 178.771 176.600 0.004 0.000 1.050 805 K CA 1.447 57.739 56.287 0.009 0.000 0.938 805 K CB -0.100 32.405 32.500 0.008 0.000 0.718 805 K HN 0.246 nan 8.250 nan 0.000 0.442 806 K N 0.799 121.201 120.400 0.004 0.000 2.097 806 K HA -0.077 4.241 4.320 -0.003 0.000 0.205 806 K C 2.051 178.658 176.600 0.011 0.000 1.050 806 K CA 1.075 57.361 56.287 -0.000 0.000 0.938 806 K CB -0.051 32.442 32.500 -0.012 0.000 0.718 806 K HN 0.097 nan 8.250 nan 0.000 0.442 807 A N 1.219 124.064 122.820 0.041 0.000 1.908 807 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 807 A C 2.118 179.712 177.584 0.016 0.000 1.181 807 A CA 1.820 53.890 52.037 0.054 0.000 0.627 807 A CB -0.502 18.583 19.000 0.141 0.000 0.818 807 A HN 0.364 nan 8.150 nan 0.000 0.445 808 M N -0.881 118.725 119.600 0.009 0.000 2.117 808 M HA -0.095 4.383 4.480 -0.003 0.000 0.262 808 M C 2.103 178.390 176.300 -0.022 0.000 1.065 808 M CA 1.557 56.847 55.300 -0.016 0.000 1.114 808 M CB -0.495 32.085 32.600 -0.034 0.000 1.361 808 M HN 0.400 nan 8.290 nan 0.000 0.408 809 I N 0.202 120.761 120.570 -0.018 0.000 2.179 809 I HA -0.309 3.860 4.170 -0.003 0.000 0.242 809 I C 1.903 178.008 176.117 -0.021 0.000 1.088 809 I CA 1.224 62.512 61.300 -0.020 0.000 1.357 809 I CB -0.550 37.440 38.000 -0.017 0.000 1.051 809 I HN 0.253 nan 8.210 nan 0.000 0.409 810 D N 0.633 121.022 120.400 -0.018 0.000 2.117 810 D HA -0.179 4.459 4.640 -0.003 0.000 0.197 810 D C 2.003 178.284 176.300 -0.031 0.000 0.987 810 D CA 1.128 55.115 54.000 -0.022 0.000 0.829 810 D CB -0.377 40.414 40.800 -0.016 0.000 0.961 810 D HN 0.171 nan 8.370 nan 0.000 0.460 811 L N 1.317 122.520 121.223 -0.033 0.000 2.017 811 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 811 L C 1.696 178.537 176.870 -0.049 0.000 1.073 811 L CA 1.683 56.493 54.840 -0.050 0.000 0.745 811 L CB -0.775 41.253 42.059 -0.051 0.000 0.894 811 L HN -0.017 nan 8.230 nan 0.000 0.432 812 N N -0.355 118.324 118.700 -0.036 0.000 2.149 812 N HA -0.202 4.536 4.740 -0.003 0.000 0.188 812 N C 1.709 177.200 175.510 -0.031 0.000 1.019 812 N CA 1.435 54.469 53.050 -0.028 0.000 0.857 812 N CB 0.069 38.543 38.487 -0.021 0.000 0.997 812 N HN 0.539 nan 8.380 nan 0.000 0.426 813 A N 1.620 124.420 122.820 -0.033 0.000 1.898 813 A HA -0.043 4.275 4.320 -0.003 0.000 0.216 813 A C 2.268 179.828 177.584 -0.040 0.000 1.181 813 A CA 0.704 52.721 52.037 -0.033 0.000 0.620 813 A CB -0.265 18.717 19.000 -0.030 0.000 0.819 813 A HN 0.209 nan 8.150 nan 0.000 0.442 814 R N -0.230 120.241 120.500 -0.048 0.000 2.075 814 R HA -0.013 4.325 4.340 -0.003 0.000 0.232 814 R C 2.055 178.314 176.300 -0.069 0.000 1.126 814 R CA 1.120 57.185 56.100 -0.059 0.000 0.963 814 R CB -0.974 29.284 30.300 -0.069 0.000 0.858 814 R HN 0.581 nan 8.270 nan 0.000 0.435 815 L N 0.754 121.933 121.223 -0.072 0.000 2.083 815 L HA -0.173 4.166 4.340 -0.003 0.000 0.209 815 L C 2.707 179.542 176.870 -0.059 0.000 1.083 815 L CA 1.448 56.241 54.840 -0.079 0.000 0.752 815 L CB -0.439 41.578 42.059 -0.071 0.000 0.899 815 L HN 0.179 nan 8.230 nan 0.000 0.433 816 K N 0.528 120.902 120.400 -0.043 0.000 2.057 816 K HA -0.191 4.127 4.320 -0.003 0.000 0.206 816 K C 1.927 178.504 176.600 -0.038 0.000 1.050 816 K CA 1.369 57.635 56.287 -0.034 0.000 0.935 816 K CB 0.045 32.528 32.500 -0.028 0.000 0.715 816 K HN 0.274 nan 8.250 nan 0.000 0.439 817 E N 0.312 120.487 120.200 -0.042 0.000 2.085 817 E HA -0.165 4.183 4.350 -0.003 0.000 0.194 817 E C 1.573 178.144 176.600 -0.047 0.000 0.994 817 E CA 1.129 57.504 56.400 -0.042 0.000 0.801 817 E CB 0.141 29.815 29.700 -0.042 0.000 0.743 817 E HN 0.295 nan 8.360 nan 0.000 0.453 818 E N 0.148 120.313 120.200 -0.059 0.000 2.502 818 E HA -0.041 4.307 4.350 -0.003 0.000 0.194 818 E C 0.097 176.657 176.600 -0.067 0.000 1.062 818 E CA 0.136 56.495 56.400 -0.069 0.000 0.867 818 E CB 0.316 29.962 29.700 -0.090 0.000 0.888 818 E HN 0.116 nan 8.360 nan 0.000 0.510 819 R N -0.608 119.859 120.500 -0.055 0.000 3.875 819 R HA -0.188 4.150 4.340 -0.003 0.000 0.321 819 R C -0.002 176.263 176.300 -0.060 0.000 1.196 819 R CA 0.382 56.454 56.100 -0.047 0.000 0.868 819 R CB -3.058 27.217 30.300 -0.041 0.000 1.333 819 R HN 0.231 nan 8.270 nan 0.000 0.522 820 L N 0.661 121.836 121.223 -0.081 0.000 2.417 820 L HA 0.089 4.428 4.340 -0.003 0.000 0.268 820 L C 2.047 178.865 176.870 -0.086 0.000 1.158 820 L CA 0.112 54.883 54.840 -0.115 0.000 0.819 820 L CB 0.479 42.443 42.059 -0.159 0.000 1.112 820 L HN 0.106 nan 8.230 nan 0.000 0.458 821 Q N 1.730 121.458 119.800 -0.119 0.000 2.389 821 Q HA 0.121 4.459 4.340 -0.003 0.000 0.204 821 Q C 0.591 176.552 176.000 -0.065 0.000 0.944 821 Q CA 0.002 55.781 55.803 -0.040 0.000 0.908 821 Q CB 0.299 29.004 28.738 -0.055 0.000 1.002 821 Q HN 0.786 nan 8.270 nan 0.000 0.493 822 A N 2.342 125.019 122.820 -0.238 0.000 2.531 822 A HA 0.061 4.379 4.320 -0.003 0.000 0.236 822 A C -0.154 177.382 177.584 -0.080 0.000 1.062 822 A CA 0.286 52.150 52.037 -0.289 0.000 0.760 822 A CB -0.090 18.712 19.000 -0.330 0.000 0.995 822 A HN 0.412 nan 8.150 nan 0.000 0.501 823 H N 0.115 119.175 119.070 -0.015 0.000 3.046 823 H HA 0.491 5.045 4.556 -0.003 0.000 0.361 823 H C -1.434 173.904 175.328 0.016 0.000 1.235 823 H CA -1.127 54.929 56.048 0.013 0.000 1.146 823 H CB 0.531 30.331 29.762 0.063 0.000 1.859 823 H HN 0.496 nan 8.280 nan 0.000 0.548 824 L N 2.001 123.325 121.223 0.169 0.000 2.456 824 L HA 0.020 4.358 4.340 -0.003 0.000 0.272 824 L C 1.040 178.010 176.870 0.167 0.000 1.189 824 L CA -0.090 54.807 54.840 0.096 0.000 0.846 824 L CB 0.561 42.644 42.059 0.040 0.000 1.111 824 L HN 0.564 nan 8.230 nan 0.000 0.475 825 L N 3.399 124.674 121.223 0.086 0.000 2.586 825 L HA 0.342 4.680 4.340 -0.003 0.000 0.204 825 L C 0.004 176.929 176.870 0.091 0.000 1.053 825 L CA 0.248 55.143 54.840 0.092 0.000 0.856 825 L CB 0.451 42.513 42.059 0.005 0.000 1.192 825 L HN 0.435 nan 8.230 nan 0.000 0.484 826 L N -0.986 120.241 121.223 0.006 0.000 2.403 826 L HA 0.496 4.834 4.340 -0.003 0.000 0.253 826 L C -1.105 175.743 176.870 -0.036 0.000 1.045 826 L CA -0.596 54.285 54.840 0.068 0.000 0.845 826 L CB 2.138 44.169 42.059 -0.047 0.000 1.447 826 L HN -0.100 nan 8.230 nan 0.000 0.411 827 Q N 1.087 120.866 119.800 -0.035 0.000 2.305 827 Q HA 0.509 4.848 4.340 -0.003 0.000 0.271 827 Q C -1.956 174.036 176.000 -0.014 0.000 1.046 827 Q CA -0.417 55.342 55.803 -0.073 0.000 0.798 827 Q CB 2.887 31.506 28.738 -0.198 0.000 1.286 827 Q HN 0.506 nan 8.270 nan 0.000 0.435 828 V N 6.226 126.126 119.914 -0.023 0.000 2.468 828 V HA 0.237 4.356 4.120 -0.003 0.000 0.256 828 V C 0.087 176.099 176.094 -0.136 0.000 0.998 828 V CA -0.290 61.923 62.300 -0.145 0.000 1.114 828 V CB -0.050 31.788 31.823 0.025 0.000 1.378 828 V HN 0.931 nan 8.190 nan 0.000 0.573 829 H N 0.772 119.909 119.070 0.112 0.000 4.905 829 H HA -0.203 4.351 4.556 -0.003 0.000 0.065 829 H C 0.838 176.228 175.328 0.104 0.000 0.584 829 H CA 2.218 58.323 56.048 0.094 0.000 0.984 829 H CB -0.884 28.930 29.762 0.087 0.000 0.446 829 H HN 0.616 nan 8.280 nan 0.000 0.786 830 D N 1.694 122.241 120.400 0.244 0.000 2.500 830 D HA 0.159 4.797 4.640 -0.003 0.000 0.217 830 D C 0.601 177.045 176.300 0.239 0.000 1.159 830 D CA 0.609 54.765 54.000 0.260 0.000 0.828 830 D CB 1.142 42.074 40.800 0.219 0.000 1.039 830 D HN 0.717 nan 8.370 nan 0.000 0.512 831 E N 0.244 120.534 120.200 0.150 0.000 2.343 831 E HA 0.590 4.938 4.350 -0.003 0.000 0.270 831 E C -1.097 175.538 176.600 0.057 0.000 0.895 831 E CA -0.854 55.599 56.400 0.088 0.000 0.767 831 E CB 2.094 31.859 29.700 0.109 0.000 1.248 831 E HN -0.146 nan 8.360 nan 0.000 0.440 832 L N 2.654 123.894 121.223 0.028 0.000 2.341 832 L HA 0.540 4.879 4.340 -0.003 0.000 0.278 832 L C -0.906 175.984 176.870 0.032 0.000 1.005 832 L CA -1.099 53.749 54.840 0.014 0.000 0.818 832 L CB 1.434 43.493 42.059 -0.000 0.000 1.259 832 L HN 0.577 nan 8.230 nan 0.000 0.418 833 I N 3.841 124.401 120.570 -0.017 0.000 2.406 833 I HA 0.503 4.672 4.170 -0.003 0.000 0.290 833 I C -0.526 175.570 176.117 -0.036 0.000 0.999 833 I CA -0.074 61.192 61.300 -0.056 0.000 1.124 833 I CB 1.770 39.595 38.000 -0.292 0.000 1.289 833 I HN 0.309 nan 8.210 nan 0.000 0.441 834 L N 5.236 126.478 121.223 0.031 0.000 2.257 834 L HA 0.736 5.074 4.340 -0.003 0.000 0.257 834 L C -0.428 176.440 176.870 -0.003 0.000 1.033 834 L CA -0.627 54.212 54.840 -0.001 0.000 0.835 834 L CB 1.626 43.672 42.059 -0.022 0.000 1.398 834 L HN 0.694 nan 8.230 nan 0.000 0.429 835 E N 0.158 120.302 120.200 -0.094 0.000 2.356 835 E HA 0.916 5.264 4.350 -0.003 0.000 0.275 835 E C -1.613 174.876 176.600 -0.185 0.000 0.904 835 E CA -1.050 55.339 56.400 -0.018 0.000 0.757 835 E CB 2.570 32.331 29.700 0.101 0.000 1.232 835 E HN 0.756 nan 8.360 nan 0.000 0.442 836 A N 2.189 124.848 122.820 -0.269 0.000 2.566 836 A HA 0.619 4.937 4.320 -0.003 0.000 0.290 836 A C -2.987 173.903 177.584 -1.156 0.000 1.071 836 A CA -1.376 50.116 52.037 -0.907 0.000 0.658 836 A CB 1.136 19.761 19.000 -0.625 0.000 1.285 836 A HN 0.503 nan 8.150 nan 0.000 0.427 837 P HA 0.095 nan 4.420 nan 0.000 0.267 837 P C 0.454 177.449 177.300 -0.508 0.000 1.200 837 P CA 0.157 62.590 63.100 -1.112 0.000 0.772 837 P CB 0.524 31.770 31.700 -0.757 0.000 0.855 838 K N 1.968 122.211 120.400 -0.261 0.000 2.209 838 K HA -0.193 4.126 4.320 -0.003 0.000 0.204 838 K C 0.710 177.201 176.600 -0.181 0.000 1.048 838 K CA 1.703 57.897 56.287 -0.155 0.000 0.940 838 K CB -0.410 32.071 32.500 -0.032 0.000 0.729 838 K HN 0.272 nan 8.250 nan 0.000 0.451 839 E N 1.413 121.502 120.200 -0.185 0.000 2.418 839 E HA -0.078 4.270 4.350 -0.003 0.000 0.197 839 E C 0.928 177.406 176.600 -0.202 0.000 1.026 839 E CA 0.861 57.166 56.400 -0.158 0.000 0.862 839 E CB 0.105 29.730 29.700 -0.124 0.000 0.799 839 E HN 0.524 nan 8.360 nan 0.000 0.518 840 E N -0.287 119.744 120.200 -0.281 0.000 2.481 840 E HA 0.082 4.430 4.350 -0.003 0.000 0.198 840 E C 1.252 177.643 176.600 -0.347 0.000 1.027 840 E CA -0.152 56.063 56.400 -0.307 0.000 0.900 840 E CB 0.159 29.639 29.700 -0.367 0.000 0.993 840 E HN 0.189 nan 8.360 nan 0.000 0.482 841 M N 0.808 120.189 119.600 -0.366 0.000 2.080 841 M HA -0.186 4.292 4.480 -0.003 0.000 0.260 841 M C 1.828 177.931 176.300 -0.328 0.000 1.068 841 M CA 1.672 56.694 55.300 -0.463 0.000 1.109 841 M CB -0.846 31.303 32.600 -0.752 0.000 1.342 841 M HN 0.142 nan 8.290 nan 0.000 0.405 842 E N -0.466 119.602 120.200 -0.220 0.000 2.085 842 E HA -0.188 4.160 4.350 -0.003 0.000 0.194 842 E C 2.230 178.737 176.600 -0.155 0.000 0.994 842 E CA 0.936 57.262 56.400 -0.123 0.000 0.801 842 E CB -0.189 29.466 29.700 -0.075 0.000 0.743 842 E HN 0.497 nan 8.360 nan 0.000 0.453 843 R N 0.414 120.794 120.500 -0.199 0.000 2.092 843 R HA -0.053 4.285 4.340 -0.003 0.000 0.231 843 R C 2.499 178.623 176.300 -0.293 0.000 1.119 843 R CA 0.723 56.697 56.100 -0.210 0.000 0.970 843 R CB -0.205 29.975 30.300 -0.200 0.000 0.864 843 R HN 0.203 nan 8.270 nan 0.000 0.440 844 L N -0.293 120.676 121.223 -0.424 0.000 2.093 844 L HA -0.197 4.142 4.340 -0.003 0.000 0.208 844 L C 2.512 179.020 176.870 -0.604 0.000 1.085 844 L CA 0.791 55.222 54.840 -0.680 0.000 0.755 844 L CB -0.446 40.908 42.059 -1.174 0.000 0.904 844 L HN 0.289 nan 8.230 nan 0.000 0.435 845 C N -0.216 118.886 119.300 -0.329 0.000 2.410 845 C HA -0.155 4.303 4.460 -0.003 0.000 0.281 845 C C 2.903 177.637 174.990 -0.427 0.000 1.318 845 C CA 0.946 59.795 59.018 -0.281 0.000 1.776 845 C CB -1.057 26.692 27.740 0.015 0.000 1.942 845 C HN 0.441 nan 8.230 nan 0.000 0.508 846 R N -1.036 119.304 120.500 -0.267 0.000 2.123 846 R HA 0.101 4.439 4.340 -0.003 0.000 0.209 846 R C 2.032 178.215 176.300 -0.195 0.000 1.078 846 R CA 0.355 56.339 56.100 -0.194 0.000 1.028 846 R CB -0.433 29.793 30.300 -0.122 0.000 0.939 846 R HN 0.317 nan 8.270 nan 0.000 0.463 847 L N 0.889 121.978 121.223 -0.223 0.000 2.005 847 L HA -0.098 4.240 4.340 -0.003 0.000 0.207 847 L C 1.974 178.728 176.870 -0.193 0.000 1.072 847 L CA 1.652 56.374 54.840 -0.197 0.000 0.744 847 L CB -0.391 41.538 42.059 -0.216 0.000 0.895 847 L HN -0.106 nan 8.230 nan 0.000 0.433 848 V N 0.528 120.291 119.914 -0.252 0.000 2.255 848 V HA -0.198 3.920 4.120 -0.003 0.000 0.247 848 V C -0.055 175.969 176.094 -0.116 0.000 1.051 848 V CA 2.318 64.514 62.300 -0.174 0.000 1.018 848 V CB -1.995 29.740 31.823 -0.147 0.000 0.641 848 V HN 0.357 nan 8.190 nan 0.000 0.445 849 P HA -0.160 nan 4.420 nan 0.000 0.215 849 P C 1.636 178.900 177.300 -0.060 0.000 1.153 849 P CA 1.517 64.568 63.100 -0.081 0.000 0.853 849 P CB 0.083 31.740 31.700 -0.073 0.000 0.788 850 E N -0.075 120.082 120.200 -0.071 0.000 2.038 850 E HA -0.152 4.196 4.350 -0.003 0.000 0.195 850 E C 1.878 178.457 176.600 -0.035 0.000 1.000 850 E CA 1.402 57.775 56.400 -0.045 0.000 0.803 850 E CB -1.307 28.358 29.700 -0.057 0.000 0.750 850 E HN -0.113 nan 8.360 nan 0.000 0.448 851 V N 0.634 120.516 119.914 -0.053 0.000 2.287 851 V HA -0.321 3.797 4.120 -0.003 0.000 0.248 851 V C 2.524 178.613 176.094 -0.008 0.000 1.053 851 V CA 2.336 64.613 62.300 -0.038 0.000 1.027 851 V CB -0.528 31.261 31.823 -0.057 0.000 0.646 851 V HN 0.374 nan 8.190 nan 0.000 0.447 852 M N -0.854 118.731 119.600 -0.025 0.000 2.175 852 M HA -0.161 4.317 4.480 -0.003 0.000 0.264 852 M C 2.132 178.522 176.300 0.150 0.000 1.063 852 M CA 1.693 57.000 55.300 0.013 0.000 1.119 852 M CB -0.415 32.036 32.600 -0.249 0.000 1.377 852 M HN 0.356 nan 8.290 nan 0.000 0.415 853 E N -0.219 120.027 120.200 0.077 0.000 2.274 853 E HA -0.133 4.215 4.350 -0.003 0.000 0.194 853 E C 1.632 178.270 176.600 0.064 0.000 0.996 853 E CA 0.630 57.094 56.400 0.108 0.000 0.840 853 E CB 0.159 29.894 29.700 0.057 0.000 0.772 853 E HN 0.437 nan 8.360 nan 0.000 0.491 854 Q N -0.667 119.155 119.800 0.037 0.000 2.282 854 Q HA 0.214 4.552 4.340 -0.003 0.000 0.206 854 Q C 1.688 177.692 176.000 0.006 0.000 0.878 854 Q CA 0.266 56.076 55.803 0.011 0.000 0.944 854 Q CB 0.731 29.468 28.738 -0.002 0.000 1.100 854 Q HN 0.186 nan 8.270 nan 0.000 0.509 855 A N 1.118 123.955 122.820 0.028 0.000 1.927 855 A HA -0.065 4.253 4.320 -0.003 0.000 0.220 855 A C 1.303 178.874 177.584 -0.022 0.000 1.185 855 A CA 1.925 53.971 52.037 0.014 0.000 0.639 855 A CB -0.202 18.828 19.000 0.051 0.000 0.820 855 A HN 0.246 nan 8.150 nan 0.000 0.451 856 V N -5.573 114.313 119.914 -0.046 0.000 3.159 856 V HA 0.713 4.831 4.120 -0.003 0.000 0.308 856 V C -0.716 175.325 176.094 -0.089 0.000 1.190 856 V CA -0.528 61.725 62.300 -0.079 0.000 1.037 856 V CB 1.694 33.440 31.823 -0.128 0.000 1.060 856 V HN 0.022 nan 8.190 nan 0.000 0.437 857 T N 3.948 118.446 114.554 -0.094 0.000 2.772 857 T HA 0.729 5.078 4.350 -0.003 0.000 0.288 857 T C -0.309 174.307 174.700 -0.140 0.000 0.994 857 T CA -0.200 61.850 62.100 -0.084 0.000 0.951 857 T CB 0.692 69.537 68.868 -0.038 0.000 0.933 857 T HN 0.641 nan 8.240 nan 0.000 0.447 858 L N 2.188 123.303 121.223 -0.179 0.000 2.298 858 L HA 0.564 4.903 4.340 -0.003 0.000 0.268 858 L C 1.719 178.599 176.870 0.017 0.000 1.010 858 L CA -1.218 53.449 54.840 -0.289 0.000 0.812 858 L CB 1.146 42.927 42.059 -0.462 0.000 1.331 858 L HN 0.508 nan 8.230 nan 0.000 0.450 859 R N -0.063 120.614 120.500 0.296 0.000 2.285 859 R HA 0.006 4.344 4.340 -0.003 0.000 0.213 859 R C -0.129 176.235 176.300 0.107 0.000 1.068 859 R CA 0.468 56.687 56.100 0.197 0.000 1.004 859 R CB -0.232 30.183 30.300 0.190 0.000 0.873 859 R HN 0.508 nan 8.270 nan 0.000 0.467 860 V N -2.583 117.372 119.914 0.068 0.000 3.001 860 V HA 0.568 4.686 4.120 -0.003 0.000 0.314 860 V C -2.797 173.289 176.094 -0.012 0.000 1.099 860 V CA -3.257 59.068 62.300 0.043 0.000 0.989 860 V CB 2.183 34.034 31.823 0.046 0.000 1.040 860 V HN -0.200 nan 8.190 nan 0.000 0.434 861 P HA 0.455 nan 4.420 nan 0.000 0.274 861 P C -0.896 176.378 177.300 -0.043 0.000 1.237 861 P CA -0.301 62.797 63.100 -0.004 0.000 0.793 861 P CB 0.504 32.222 31.700 0.031 0.000 0.977 862 L N 1.585 122.796 121.223 -0.019 0.000 2.325 862 L HA 0.496 4.834 4.340 -0.003 0.000 0.278 862 L C 0.490 177.405 176.870 0.074 0.000 1.023 862 L CA -0.603 54.239 54.840 0.003 0.000 0.811 862 L CB 1.335 43.420 42.059 0.043 0.000 1.249 862 L HN 0.301 nan 8.230 nan 0.000 0.431 863 K N 2.385 122.845 120.400 0.101 0.000 2.345 863 K HA 0.669 4.987 4.320 -0.003 0.000 0.255 863 K C -1.708 174.963 176.600 0.118 0.000 0.934 863 K CA -0.563 55.783 56.287 0.097 0.000 0.801 863 K CB 2.207 34.753 32.500 0.077 0.000 1.137 863 K HN 0.328 nan 8.250 nan 0.000 0.424 864 V N 3.729 123.682 119.914 0.065 0.000 2.487 864 V HA 0.287 4.405 4.120 -0.003 0.000 0.298 864 V C -0.765 175.358 176.094 0.048 0.000 1.028 864 V CA -0.939 61.362 62.300 0.001 0.000 0.860 864 V CB 1.816 33.583 31.823 -0.094 0.000 0.991 864 V HN 0.827 nan 8.190 nan 0.000 0.427 865 D N 3.105 123.500 120.400 -0.008 0.000 2.268 865 D HA 0.644 5.282 4.640 -0.003 0.000 0.249 865 D C -0.934 175.272 176.300 -0.155 0.000 1.008 865 D CA 0.142 54.062 54.000 -0.134 0.000 0.939 865 D CB 2.219 42.944 40.800 -0.125 0.000 1.170 865 D HN 0.599 nan 8.370 nan 0.000 0.468 866 Y N -2.126 117.875 120.300 -0.498 0.000 2.581 866 Y HA 0.605 5.153 4.550 -0.003 0.000 0.337 866 Y C -0.968 174.335 175.900 -0.995 0.000 1.108 866 Y CA -0.931 56.805 58.100 -0.607 0.000 1.033 866 Y CB 1.556 39.778 38.460 -0.398 0.000 1.318 866 Y HN 0.300 nan 8.280 nan 0.000 0.459 867 H N 0.750 119.639 119.070 -0.300 0.000 2.990 867 H HA 0.504 5.059 4.556 -0.003 0.000 0.336 867 H C -1.794 173.386 175.328 -0.246 0.000 1.306 867 H CA -0.911 54.974 56.048 -0.271 0.000 1.118 867 H CB 2.721 32.340 29.762 -0.238 0.000 1.856 867 H HN 0.885 nan 8.280 nan 0.000 0.538 868 Y N -1.588 118.698 120.300 -0.024 0.000 2.592 868 Y HA 0.683 5.231 4.550 -0.003 0.000 0.334 868 Y C -0.556 175.391 175.900 0.077 0.000 1.136 868 Y CA -0.651 57.463 58.100 0.023 0.000 1.042 868 Y CB 1.550 40.088 38.460 0.131 0.000 1.325 868 Y HN 0.972 nan 8.280 nan 0.000 0.457 869 G N 0.021 108.989 108.800 0.281 0.000 2.488 869 G HA2 0.386 4.344 3.960 -0.003 0.000 0.301 869 G HA3 0.386 4.344 3.960 -0.003 0.000 0.301 869 G C -0.219 174.814 174.900 0.221 0.000 1.339 869 G CA -0.478 44.736 45.100 0.189 0.000 0.803 869 G HN 1.248 nan 8.290 nan 0.000 0.482 870 S N -1.578 114.230 115.700 0.179 0.000 2.447 870 S HA 0.195 4.663 4.470 -0.003 0.000 0.233 870 S C 1.209 175.921 174.600 0.187 0.000 1.006 870 S CA 1.837 60.141 58.200 0.172 0.000 0.957 870 S CB -0.451 62.831 63.200 0.137 0.000 0.773 870 S HN 1.801 nan 8.310 nan 0.000 0.507 871 T N -4.696 109.989 114.554 0.218 0.000 2.838 871 T HA 0.405 4.754 4.350 -0.003 0.000 0.292 871 T C -0.062 174.852 174.700 0.357 0.000 1.113 871 T CA -0.690 61.575 62.100 0.274 0.000 1.008 871 T CB 0.546 69.576 68.868 0.270 0.000 1.259 871 T HN 0.163 nan 8.240 nan 0.000 0.520 872 W N 0.413 121.826 121.300 0.188 0.000 2.363 872 W HA -0.084 4.574 4.660 -0.003 0.000 0.296 872 W C 1.918 178.499 176.519 0.102 0.000 1.212 872 W CA 0.999 58.421 57.345 0.128 0.000 1.260 872 W CB -1.140 28.384 29.460 0.107 0.000 1.131 872 W HN 0.893 nan 8.180 nan 0.000 0.530 873 Y N 1.692 122.095 120.300 0.172 0.000 2.128 873 Y HA -0.267 4.281 4.550 -0.003 0.000 0.284 873 Y C 2.144 178.039 175.900 -0.008 0.000 1.154 873 Y CA 2.688 60.779 58.100 -0.015 0.000 1.149 873 Y CB -0.687 37.772 38.460 -0.001 0.000 0.976 873 Y HN -0.118 nan 8.280 nan 0.000 0.505 874 D N 0.233 120.704 120.400 0.119 0.000 2.348 874 D HA 0.001 4.639 4.640 -0.003 0.000 0.216 874 D C 0.879 177.145 176.300 -0.056 0.000 0.970 874 D CA 0.921 54.917 54.000 -0.007 0.000 0.889 874 D CB -0.183 40.686 40.800 0.114 0.000 0.912 874 D HN 0.374 nan 8.370 nan 0.000 0.524 875 A N 1.813 124.651 122.820 0.031 0.000 3.029 875 A HA 0.117 4.435 4.320 -0.003 0.000 0.251 875 A C 0.650 178.187 177.584 -0.078 0.000 1.749 875 A CA -0.148 51.922 52.037 0.055 0.000 1.386 875 A CB -0.710 18.413 19.000 0.204 0.000 1.043 875 A HN 0.199 nan 8.150 nan 0.000 0.638 876 K N 0.000 120.226 120.400 -0.290 0.000 2.780 876 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 876 K CA 0.000 55.908 56.287 -0.631 0.000 0.838 876 K CB 0.000 32.177 32.500 -0.538 0.000 1.064 876 K HN 0.000 nan 8.250 nan 0.000 0.543