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 3ghn_1_A DATA FIRST_RESID 299 DATA SEQUENCE AQPGLYYSAN EQcRVAFGPK AVAcTXXXXX XDMcQALScH TDPLDQSScS DATA SEQUENCE RLLVPLLDGT EcGVEKWcSK GRcRSLVELT PIAAVHGRWS SWGPRSPcSR DATA SEQUENCE ScGGGVVTRR RQcNNPRPAF GGRAcVGADL QAEMcNTQAc EKTQLEFMSQ DATA SEQUENCE QcARTDGQPL XXXXXXXSFY HWGAAVPHSQ GDALcRHMcR AIGESFIMKR DATA SEQUENCE GDSFLDGTRc MPSGPREDGT LSLcVLGScR TFGcDGRMDS QQVWDRcQVc DATA SEQUENCE GGDNSTcSPR KGSFTAGRAR EYVTFLTVTP NLTSVYIANH RPLFTHLAVR DATA SEQUENCE IGGRYVVAGK MSISPNTTYP SLLEDGRVEY RVALTEDRLP RLEEIRIWGP DATA SEQUENCE LQEDADIQVY RRYGEEYGNL TRPDITFTYF QPKP 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 299 A HA 0.000 nan 4.320 nan 0.000 0.244 299 A C 0.000 177.727 177.584 0.238 0.000 1.274 299 A CA 0.000 52.166 52.037 0.214 0.000 0.836 299 A CB 0.000 19.123 19.000 0.206 0.000 0.831 300 Q N 0.477 120.406 119.800 0.216 0.000 2.352 300 Q HA 0.367 4.712 4.340 0.008 0.000 0.260 300 Q C -1.910 174.268 176.000 0.298 0.000 0.976 300 Q CA -1.072 54.847 55.803 0.194 0.000 0.881 300 Q CB 0.515 29.351 28.738 0.163 0.000 1.235 300 Q HN 0.425 nan 8.270 nan 0.000 0.419 301 P HA -0.253 nan 4.420 nan 0.000 0.216 301 P C 1.085 178.643 177.300 0.430 0.000 1.157 301 P CA 1.809 65.106 63.100 0.329 0.000 0.880 301 P CB 0.041 31.833 31.700 0.154 0.000 0.791 302 G N -0.377 108.586 108.800 0.272 0.000 2.485 302 G HA2 -0.247 3.718 3.960 0.008 0.000 0.221 302 G HA3 -0.247 3.718 3.960 0.008 0.000 0.221 302 G C 1.375 176.383 174.900 0.180 0.000 1.115 302 G CA 0.615 45.852 45.100 0.228 0.000 0.751 302 G HN 0.263 nan 8.290 nan 0.000 0.567 303 L N -1.364 119.940 121.223 0.134 0.000 2.376 303 L HA 0.071 4.416 4.340 0.008 0.000 0.219 303 L C 2.188 178.905 176.870 -0.255 0.000 1.133 303 L CA 0.517 55.300 54.840 -0.096 0.000 0.816 303 L CB -0.174 41.735 42.059 -0.250 0.000 0.933 303 L HN 0.223 nan 8.230 nan 0.000 0.449 304 Y N -2.275 117.972 120.300 -0.089 0.000 2.524 304 Y HA 0.120 4.675 4.550 0.008 0.000 0.270 304 Y C 0.068 175.641 175.900 -0.545 0.000 1.094 304 Y CA -0.475 57.415 58.100 -0.350 0.000 1.276 304 Y CB 0.241 38.404 38.460 -0.495 0.000 1.130 304 Y HN -0.066 nan 8.280 nan 0.000 0.536 305 Y N 0.244 120.636 120.300 0.154 0.000 2.326 305 Y HA 0.418 4.973 4.550 0.008 0.000 0.331 305 Y C 0.531 176.465 175.900 0.057 0.000 0.962 305 Y CA -1.890 56.263 58.100 0.087 0.000 1.167 305 Y CB 1.041 39.545 38.460 0.073 0.000 1.148 305 Y HN -0.160 nan 8.280 nan 0.000 0.463 306 S N 1.045 116.831 115.700 0.143 0.000 2.626 306 S HA 0.442 4.917 4.470 0.008 0.000 0.257 306 S C 1.418 176.077 174.600 0.099 0.000 1.288 306 S CA -0.208 58.048 58.200 0.092 0.000 0.980 306 S CB 0.989 64.221 63.200 0.054 0.000 0.975 306 S HN 0.819 nan 8.310 nan 0.000 0.577 307 A N 1.172 124.032 122.820 0.066 0.000 1.930 307 A HA -0.081 4.244 4.320 0.008 0.000 0.217 307 A C 2.060 179.680 177.584 0.061 0.000 1.175 307 A CA 1.389 53.459 52.037 0.055 0.000 0.627 307 A CB -1.165 17.858 19.000 0.037 0.000 0.815 307 A HN 0.799 nan 8.150 nan 0.000 0.443 308 N N -0.190 118.549 118.700 0.065 0.000 2.166 308 N HA -0.144 4.601 4.740 0.008 0.000 0.186 308 N C 1.683 177.243 175.510 0.083 0.000 1.019 308 N CA 1.568 54.662 53.050 0.074 0.000 0.856 308 N CB -0.352 38.175 38.487 0.067 0.000 0.993 308 N HN 0.573 nan 8.380 nan 0.000 0.426 309 E N 1.342 121.599 120.200 0.095 0.000 2.106 309 E HA -0.088 4.267 4.350 0.008 0.000 0.192 309 E C 1.683 178.338 176.600 0.091 0.000 0.984 309 E CA 1.153 57.625 56.400 0.120 0.000 0.806 309 E CB -0.092 29.722 29.700 0.191 0.000 0.750 309 E HN 0.403 nan 8.360 nan 0.000 0.458 310 Q N -1.204 118.638 119.800 0.071 0.000 2.224 310 Q HA -0.081 4.264 4.340 0.008 0.000 0.203 310 Q C 2.205 178.184 176.000 -0.035 0.000 0.970 310 Q CA 1.172 56.978 55.803 0.005 0.000 0.865 310 Q CB -0.033 28.710 28.738 0.008 0.000 0.922 310 Q HN 0.359 nan 8.270 nan 0.000 0.445 311 c N -0.076 118.534 118.600 0.017 0.000 2.486 311 c HA 0.003 4.578 4.570 0.008 0.000 0.279 311 c C 2.449 176.576 174.090 0.061 0.000 1.302 311 c CA 0.288 56.644 56.329 0.044 0.000 1.720 311 c CB -0.561 42.034 42.510 0.142 0.000 2.030 311 c HN 0.463 nan 8.230 nan 0.000 0.490 312 R N 0.888 121.434 120.500 0.076 0.000 2.120 312 R HA -0.127 4.218 4.340 0.008 0.000 0.234 312 R C 2.043 178.368 176.300 0.043 0.000 1.123 312 R CA 1.875 58.024 56.100 0.082 0.000 0.975 312 R CB -0.427 29.921 30.300 0.082 0.000 0.866 312 R HN 0.656 nan 8.270 nan 0.000 0.446 313 V N -2.384 117.527 119.914 -0.004 0.000 2.346 313 V HA 0.006 4.131 4.120 0.008 0.000 0.244 313 V C 2.250 178.291 176.094 -0.088 0.000 1.037 313 V CA 1.492 63.769 62.300 -0.038 0.000 1.029 313 V CB -0.925 30.858 31.823 -0.067 0.000 0.663 313 V HN 0.199 nan 8.190 nan 0.000 0.454 314 A N 0.563 123.267 122.820 -0.194 0.000 1.841 314 A HA 0.162 4.487 4.320 0.008 0.000 0.214 314 A C 1.399 178.810 177.584 -0.289 0.000 1.195 314 A CA 1.356 53.176 52.037 -0.362 0.000 0.611 314 A CB -0.741 17.844 19.000 -0.692 0.000 0.835 314 A HN 0.580 nan 8.150 nan 0.000 0.443 315 F N -0.873 119.084 119.950 0.013 0.000 2.266 315 F HA 0.519 5.051 4.527 0.008 0.000 0.306 315 F C 1.599 177.412 175.800 0.021 0.000 1.016 315 F CA -0.737 57.273 58.000 0.017 0.000 1.127 315 F CB -0.302 38.711 39.000 0.022 0.000 1.735 315 F HN 0.285 nan 8.300 nan 0.000 0.540 316 G N -0.249 108.708 108.800 0.262 0.000 2.636 316 G HA2 0.237 4.202 3.960 0.008 0.000 0.246 316 G HA3 0.237 4.202 3.960 0.008 0.000 0.246 316 G C -2.307 172.665 174.900 0.120 0.000 1.216 316 G CA -0.967 44.218 45.100 0.142 0.000 0.854 316 G HN 0.286 nan 8.290 nan 0.000 0.572 317 P HA 0.041 nan 4.420 nan 0.000 0.239 317 P C 1.122 178.466 177.300 0.072 0.000 1.184 317 P CA 0.977 64.121 63.100 0.074 0.000 0.760 317 P CB 0.290 32.025 31.700 0.058 0.000 0.884 318 K N -0.783 119.661 120.400 0.074 0.000 2.373 318 K HA 0.304 4.629 4.320 0.008 0.000 0.202 318 K C 0.197 176.845 176.600 0.080 0.000 1.025 318 K CA -0.247 56.078 56.287 0.063 0.000 1.115 318 K CB 0.209 32.736 32.500 0.045 0.000 0.858 318 K HN -0.058 nan 8.250 nan 0.000 0.525 319 A N 0.955 123.844 122.820 0.115 0.000 2.354 319 A HA 0.437 4.762 4.320 0.008 0.000 0.269 319 A C -0.752 176.920 177.584 0.147 0.000 1.109 319 A CA -0.449 51.680 52.037 0.153 0.000 0.800 319 A CB 1.182 20.334 19.000 0.254 0.000 1.045 319 A HN 0.106 nan 8.150 nan 0.000 0.489 320 V N 1.815 121.825 119.914 0.160 0.000 2.876 320 V HA 0.673 4.798 4.120 0.008 0.000 0.312 320 V C 0.447 176.621 176.094 0.132 0.000 1.085 320 V CA -0.216 62.167 62.300 0.140 0.000 0.945 320 V CB 1.818 33.721 31.823 0.133 0.000 1.017 320 V HN 1.624 nan 8.190 nan 0.000 0.428 321 A N 4.963 127.837 122.820 0.090 0.000 2.553 321 A HA 0.222 4.547 4.320 0.008 0.000 0.258 321 A C 0.660 178.234 177.584 -0.016 0.000 1.069 321 A CA 0.754 52.817 52.037 0.043 0.000 0.767 321 A CB -0.719 18.303 19.000 0.036 0.000 0.997 321 A HN 1.388 nan 8.150 nan 0.000 0.512 322 c N 3.572 122.087 118.600 -0.142 0.000 2.758 322 c HA 0.560 5.135 4.570 0.008 0.000 0.371 322 c C 1.368 175.375 174.090 -0.139 0.000 1.342 322 c CA 0.589 56.705 56.329 -0.356 0.000 2.257 322 c CB -0.217 42.040 42.510 -0.421 0.000 2.621 322 c HN 1.130 nan 8.230 nan 0.000 0.730 331 M N 0.165 119.760 119.600 -0.008 0.000 2.549 331 M HA 0.055 4.540 4.480 0.008 0.000 0.260 331 M C 1.342 177.644 176.300 0.003 0.000 1.076 331 M CA 0.874 56.171 55.300 -0.006 0.000 1.090 331 M CB -0.472 32.121 32.600 -0.012 0.000 1.418 331 M HN 0.194 nan 8.290 nan 0.000 0.486 332 c N 1.659 120.264 118.600 0.007 0.000 2.437 332 c HA -0.064 4.511 4.570 0.008 0.000 0.283 332 c C 2.551 176.651 174.090 0.015 0.000 1.424 332 c CA 1.277 57.617 56.329 0.018 0.000 1.782 332 c CB -1.202 41.325 42.510 0.028 0.000 1.833 332 c HN 0.796 nan 8.230 nan 0.000 0.532 333 Q N -1.153 118.653 119.800 0.010 0.000 2.179 333 Q HA 0.369 4.714 4.340 0.008 0.000 0.244 333 Q C 0.950 176.954 176.000 0.007 0.000 0.808 333 Q CA 0.677 56.485 55.803 0.008 0.000 0.955 333 Q CB 0.219 28.962 28.738 0.008 0.000 1.141 333 Q HN 0.338 nan 8.270 nan 0.000 0.485 334 A N 1.054 123.877 122.820 0.005 0.000 2.637 334 A HA 0.386 4.711 4.320 0.008 0.000 0.293 334 A C -0.282 177.305 177.584 0.005 0.000 1.216 334 A CA -0.419 51.621 52.037 0.005 0.000 0.956 334 A CB 0.260 19.261 19.000 0.001 0.000 1.174 334 A HN 0.278 nan 8.150 nan 0.000 0.525 335 L N 1.050 122.278 121.223 0.008 0.000 2.416 335 L HA 0.467 4.812 4.340 0.008 0.000 0.272 335 L C 0.064 176.949 176.870 0.025 0.000 1.161 335 L CA 0.795 55.641 54.840 0.010 0.000 0.845 335 L CB 1.102 43.169 42.059 0.012 0.000 1.119 335 L HN 0.207 nan 8.230 nan 0.000 0.464 336 S N 2.723 118.430 115.700 0.012 0.000 2.648 336 S HA 0.734 5.209 4.470 0.008 0.000 0.305 336 S C -0.895 173.717 174.600 0.020 0.000 1.094 336 S CA -0.666 57.550 58.200 0.026 0.000 0.983 336 S CB 1.489 64.669 63.200 -0.034 0.000 1.101 336 S HN 0.762 nan 8.310 nan 0.000 0.514 337 c N 0.487 119.136 118.600 0.082 0.000 2.771 337 c HA 0.548 5.123 4.570 0.008 0.000 0.333 337 c C -0.316 173.727 174.090 -0.078 0.000 1.267 337 c CA -0.801 55.578 56.329 0.082 0.000 1.721 337 c CB 0.659 43.417 42.510 0.413 0.000 2.222 337 c HN 0.945 nan 8.230 nan 0.000 0.485 338 H N 0.403 119.479 119.070 0.009 0.000 2.641 338 H HA 0.196 4.757 4.556 0.008 0.000 0.295 338 H C 1.048 176.324 175.328 -0.087 0.000 1.070 338 H CA -0.147 55.873 56.048 -0.047 0.000 1.257 338 H CB 1.263 31.018 29.762 -0.012 0.000 1.393 338 H HN 0.695 nan 8.280 nan 0.000 0.464 339 T N 1.907 116.431 114.554 -0.049 0.000 2.635 339 T HA -0.215 4.140 4.350 0.008 0.000 0.267 339 T C 0.508 175.191 174.700 -0.028 0.000 1.040 339 T CA 1.565 63.590 62.100 -0.126 0.000 1.156 339 T CB -0.078 68.687 68.868 -0.171 0.000 0.863 339 T HN 0.569 nan 8.240 nan 0.000 0.430 340 D N 0.556 120.944 120.400 -0.020 0.000 2.440 340 D HA 0.329 4.974 4.640 0.008 0.000 0.239 340 D C -2.110 174.138 176.300 -0.087 0.000 1.084 340 D CA -2.499 51.480 54.000 -0.036 0.000 0.843 340 D CB 1.749 42.523 40.800 -0.044 0.000 1.097 340 D HN -0.128 nan 8.370 nan 0.000 0.531 341 P HA -0.099 nan 4.420 nan 0.000 0.221 341 P C 0.178 177.357 177.300 -0.202 0.000 1.141 341 P CA 1.067 64.085 63.100 -0.137 0.000 0.794 341 P CB 0.134 31.806 31.700 -0.045 0.000 0.764 342 L N -1.169 119.971 121.223 -0.138 0.000 3.084 342 L HA 0.334 4.679 4.340 0.008 0.000 0.238 342 L C 0.114 176.915 176.870 -0.115 0.000 1.327 342 L CA -0.093 54.678 54.840 -0.116 0.000 1.094 342 L CB -0.078 41.941 42.059 -0.066 0.000 1.477 342 L HN -0.178 nan 8.230 nan 0.000 0.514 343 D N 0.420 120.717 120.400 -0.171 0.000 2.381 343 D HA 0.089 4.734 4.640 0.008 0.000 0.245 343 D C 0.822 177.054 176.300 -0.112 0.000 1.297 343 D CA -0.236 53.698 54.000 -0.109 0.000 0.931 343 D CB 0.978 41.738 40.800 -0.066 0.000 1.334 343 D HN 0.003 nan 8.370 nan 0.000 0.535 344 Q N 0.372 120.122 119.800 -0.082 0.000 2.561 344 Q HA -0.058 4.287 4.340 0.008 0.000 0.217 344 Q C 1.135 177.158 176.000 0.038 0.000 0.980 344 Q CA 0.387 56.178 55.803 -0.020 0.000 0.927 344 Q CB 0.209 28.937 28.738 -0.017 0.000 0.980 344 Q HN 0.364 nan 8.270 nan 0.000 0.525 345 S N 0.503 116.218 115.700 0.026 0.000 2.346 345 S HA 0.008 4.483 4.470 0.008 0.000 0.204 345 S C 0.897 175.524 174.600 0.045 0.000 1.008 345 S CA 0.353 58.570 58.200 0.028 0.000 0.925 345 S CB -0.031 63.173 63.200 0.006 0.000 0.903 345 S HN 0.487 nan 8.310 nan 0.000 0.537 346 S N -0.325 115.398 115.700 0.038 0.000 2.593 346 S HA 0.481 4.956 4.470 0.008 0.000 0.269 346 S C -0.448 174.181 174.600 0.048 0.000 1.334 346 S CA -0.541 57.671 58.200 0.020 0.000 1.015 346 S CB 0.779 63.967 63.200 -0.021 0.000 0.912 346 S HN 0.537 nan 8.310 nan 0.000 0.541 347 c N 2.629 121.207 118.600 -0.036 0.000 3.280 347 c HA 0.370 4.945 4.570 0.008 0.000 0.334 347 c C 0.088 174.124 174.090 -0.090 0.000 0.977 347 c CA -0.717 55.550 56.329 -0.105 0.000 1.264 347 c CB -0.447 41.976 42.510 -0.145 0.000 1.688 347 c HN 0.959 nan 8.230 nan 0.000 0.592 348 S N 2.675 118.288 115.700 -0.145 0.000 2.549 348 S HA 0.340 4.815 4.470 0.008 0.000 0.279 348 S C 0.403 175.079 174.600 0.125 0.000 1.321 348 S CA -0.289 57.867 58.200 -0.074 0.000 1.054 348 S CB 0.465 63.487 63.200 -0.296 0.000 0.899 348 S HN 0.789 nan 8.310 nan 0.000 0.497 349 R N 2.151 122.739 120.500 0.146 0.000 2.459 349 R HA 0.346 4.691 4.340 0.008 0.000 0.281 349 R C 0.695 177.116 176.300 0.201 0.000 1.050 349 R CA -0.857 55.333 56.100 0.150 0.000 1.055 349 R CB 0.210 30.551 30.300 0.070 0.000 1.045 349 R HN 0.409 nan 8.270 nan 0.000 0.495 350 L N 2.621 123.911 121.223 0.112 0.000 2.021 350 L HA -0.202 4.143 4.340 0.008 0.000 0.215 350 L C 1.346 178.188 176.870 -0.047 0.000 1.074 350 L CA 2.029 56.851 54.840 -0.030 0.000 0.760 350 L CB -0.489 41.541 42.059 -0.049 0.000 0.889 350 L HN 0.951 nan 8.230 nan 0.000 0.433 351 L N -2.308 118.913 121.223 -0.003 0.000 4.696 351 L HA -0.152 4.193 4.340 0.008 0.000 0.398 351 L C -0.556 176.301 176.870 -0.022 0.000 0.971 351 L CA 0.108 54.945 54.840 -0.005 0.000 1.427 351 L CB -1.948 40.109 42.059 -0.005 0.000 1.965 351 L HN 0.203 nan 8.230 nan 0.000 0.593 352 V N -4.503 115.394 119.914 -0.029 0.000 3.147 352 V HA 0.770 4.895 4.120 0.008 0.000 0.299 352 V C -2.391 173.691 176.094 -0.020 0.000 1.302 352 V CA -1.292 60.990 62.300 -0.029 0.000 1.015 352 V CB 1.780 33.575 31.823 -0.047 0.000 1.086 352 V HN -0.038 nan 8.190 nan 0.000 0.437 353 P HA 0.396 nan 4.420 nan 0.000 0.286 353 P C -0.458 176.843 177.300 0.002 0.000 1.293 353 P CA -0.477 62.623 63.100 0.001 0.000 0.770 353 P CB 0.878 32.583 31.700 0.008 0.000 1.206 354 L N -0.405 120.828 121.223 0.017 0.000 2.418 354 L HA 0.247 4.592 4.340 0.008 0.000 0.265 354 L C 0.958 177.853 176.870 0.042 0.000 1.143 354 L CA -0.871 53.986 54.840 0.029 0.000 0.809 354 L CB -0.052 42.032 42.059 0.041 0.000 1.124 354 L HN 0.210 nan 8.230 nan 0.000 0.456 355 L N 1.159 122.412 121.223 0.050 0.000 2.483 355 L HA 0.025 4.370 4.340 0.008 0.000 0.275 355 L C 0.025 176.955 176.870 0.100 0.000 1.220 355 L CA -0.415 54.463 54.840 0.063 0.000 0.833 355 L CB -0.032 42.071 42.059 0.074 0.000 1.102 355 L HN 0.521 nan 8.230 nan 0.000 0.490 356 D N 1.271 121.730 120.400 0.098 0.000 2.443 356 D HA 0.266 4.911 4.640 0.008 0.000 0.239 356 D C 1.035 177.439 176.300 0.173 0.000 1.136 356 D CA 1.338 55.414 54.000 0.128 0.000 0.879 356 D CB 1.064 41.923 40.800 0.099 0.000 1.195 356 D HN 0.786 nan 8.370 nan 0.000 0.443 357 G N 1.419 110.359 108.800 0.234 0.000 2.213 357 G HA2 -0.271 3.694 3.960 0.008 0.000 0.236 357 G HA3 -0.271 3.694 3.960 0.008 0.000 0.236 357 G C 0.584 175.673 174.900 0.316 0.000 0.991 357 G CA 0.294 45.542 45.100 0.246 0.000 0.629 357 G HN 0.605 nan 8.290 nan 0.000 0.517 358 T N 2.140 116.842 114.554 0.248 0.000 2.888 358 T HA 0.414 4.769 4.350 0.008 0.000 0.301 358 T C 0.361 175.167 174.700 0.177 0.000 1.001 358 T CA 0.205 62.417 62.100 0.186 0.000 1.147 358 T CB 1.088 70.029 68.868 0.121 0.000 0.931 358 T HN 0.424 nan 8.240 nan 0.000 0.541 359 E N 1.364 121.610 120.200 0.076 0.000 2.324 359 E HA 0.170 4.525 4.350 0.008 0.000 0.271 359 E C 0.614 177.135 176.600 -0.133 0.000 1.028 359 E CA -0.455 55.850 56.400 -0.157 0.000 0.890 359 E CB 0.216 29.803 29.700 -0.188 0.000 1.004 359 E HN 0.835 nan 8.360 nan 0.000 0.431 360 c N 1.473 119.962 118.600 -0.186 0.000 3.255 360 c HA 0.704 5.279 4.570 0.008 0.000 0.282 360 c C 0.746 174.749 174.090 -0.146 0.000 1.441 360 c CA -0.151 56.109 56.329 -0.114 0.000 1.785 360 c CB -0.883 41.595 42.510 -0.054 0.000 2.583 360 c HN 0.755 nan 8.230 nan 0.000 0.615 361 G N 0.185 108.848 108.800 -0.229 0.000 2.323 361 G HA2 0.429 4.393 3.960 0.008 0.000 0.291 361 G HA3 0.429 4.393 3.960 0.008 0.000 0.291 361 G C -1.518 173.214 174.900 -0.279 0.000 1.278 361 G CA -0.188 44.790 45.100 -0.204 0.000 0.860 361 G HN 0.366 nan 8.290 nan 0.000 0.504 362 V N 1.619 121.405 119.914 -0.214 0.000 2.397 362 V HA 0.311 4.436 4.120 0.008 0.000 0.262 362 V C 0.739 176.662 176.094 -0.284 0.000 1.047 362 V CA 0.855 63.028 62.300 -0.211 0.000 1.003 362 V CB -0.272 31.477 31.823 -0.123 0.000 1.037 362 V HN 0.875 nan 8.190 nan 0.000 0.480 363 E N 2.779 122.708 120.200 -0.452 0.000 2.320 363 E HA -0.214 4.141 4.350 0.008 0.000 0.234 363 E C -0.199 175.929 176.600 -0.787 0.000 1.183 363 E CA 0.425 56.458 56.400 -0.613 0.000 0.713 363 E CB -0.772 28.854 29.700 -0.123 0.000 1.226 363 E HN 0.789 nan 8.360 nan 0.000 0.382 364 K N 0.363 120.118 120.400 -1.075 0.000 2.482 364 K HA 0.461 4.786 4.320 0.008 0.000 0.251 364 K C -0.665 175.502 176.600 -0.722 0.000 0.936 364 K CA -0.635 55.299 56.287 -0.589 0.000 0.791 364 K CB 1.814 34.151 32.500 -0.271 0.000 1.213 364 K HN 0.050 nan 8.250 nan 0.000 0.428 365 W N 1.321 122.669 121.300 0.080 0.000 2.882 365 W HA 0.336 5.001 4.660 0.008 0.000 0.345 365 W C -0.207 176.357 176.519 0.075 0.000 1.125 365 W CA -0.948 56.448 57.345 0.084 0.000 1.167 365 W CB 1.504 31.069 29.460 0.174 0.000 1.431 365 W HN 0.401 nan 8.180 nan 0.000 0.543 366 c N 1.852 120.616 118.600 0.274 0.000 2.601 366 c HA 0.445 5.020 4.570 0.008 0.000 0.409 366 c C 0.747 174.940 174.090 0.171 0.000 1.293 366 c CA 0.176 56.605 56.329 0.168 0.000 2.101 366 c CB 0.503 43.083 42.510 0.117 0.000 2.639 366 c HN 0.443 nan 8.230 nan 0.000 0.592 367 S N 1.977 117.746 115.700 0.116 0.000 2.750 367 S HA 0.446 4.921 4.470 0.008 0.000 0.276 367 S C -0.928 173.704 174.600 0.054 0.000 1.165 367 S CA -0.513 57.739 58.200 0.087 0.000 1.047 367 S CB -0.004 63.245 63.200 0.082 0.000 1.056 367 S HN 0.757 nan 8.310 nan 0.000 0.481 368 K N 2.963 123.388 120.400 0.042 0.000 3.393 368 K HA -0.133 4.192 4.320 0.008 0.000 0.272 368 K C 0.806 177.421 176.600 0.026 0.000 1.004 368 K CA 1.075 57.378 56.287 0.026 0.000 0.764 368 K CB -1.910 30.601 32.500 0.018 0.000 1.373 368 K HN 1.610 nan 8.250 nan 0.000 0.458 369 G N -0.045 108.773 108.800 0.029 0.000 2.296 369 G HA2 -0.385 3.580 3.960 0.008 0.000 0.282 369 G HA3 -0.385 3.580 3.960 0.008 0.000 0.282 369 G C -0.178 174.737 174.900 0.026 0.000 1.014 369 G CA 0.893 46.008 45.100 0.024 0.000 0.812 369 G HN 0.468 nan 8.290 nan 0.000 0.508 370 R N -1.550 118.971 120.500 0.035 0.000 2.604 370 R HA 0.461 4.806 4.340 0.008 0.000 0.281 370 R C -0.379 175.949 176.300 0.047 0.000 1.020 370 R CA -0.650 55.470 56.100 0.033 0.000 0.899 370 R CB 1.525 31.841 30.300 0.027 0.000 1.205 370 R HN 0.263 nan 8.270 nan 0.000 0.450 371 c N 2.670 121.291 118.600 0.035 0.000 2.593 371 c HA 0.416 4.991 4.570 0.008 0.000 0.409 371 c C -0.067 174.051 174.090 0.047 0.000 1.304 371 c CA 0.067 56.418 56.329 0.037 0.000 2.007 371 c CB -0.437 42.074 42.510 0.002 0.000 2.614 371 c HN 0.722 nan 8.230 nan 0.000 0.585 372 R N 4.118 124.668 120.500 0.082 0.000 2.698 372 R HA 0.425 4.770 4.340 0.008 0.000 0.275 372 R C -0.517 175.859 176.300 0.126 0.000 1.001 372 R CA -0.536 55.620 56.100 0.094 0.000 0.896 372 R CB 2.025 32.388 30.300 0.106 0.000 1.218 372 R HN 0.691 nan 8.270 nan 0.000 0.462 373 S N 1.344 117.100 115.700 0.093 0.000 2.624 373 S HA 0.059 4.534 4.470 0.008 0.000 0.263 373 S C 1.088 175.800 174.600 0.186 0.000 1.287 373 S CA -0.582 57.682 58.200 0.107 0.000 0.990 373 S CB 0.663 63.899 63.200 0.059 0.000 0.950 373 S HN 0.520 nan 8.310 nan 0.000 0.561 374 L N 2.841 124.203 121.223 0.232 0.000 2.201 374 L HA -0.043 4.302 4.340 0.008 0.000 0.212 374 L C 2.007 178.938 176.870 0.102 0.000 1.105 374 L CA 1.470 56.457 54.840 0.245 0.000 0.775 374 L CB -0.680 41.552 42.059 0.288 0.000 0.913 374 L HN 0.660 nan 8.230 nan 0.000 0.440 375 V N -3.827 116.133 119.914 0.077 0.000 2.970 375 V HA -0.076 4.049 4.120 0.008 0.000 0.260 375 V C 1.721 177.829 176.094 0.023 0.000 1.100 375 V CA 1.417 63.740 62.300 0.038 0.000 1.122 375 V CB -0.900 30.942 31.823 0.031 0.000 0.721 375 V HN 0.549 nan 8.190 nan 0.000 0.483 376 E N 0.279 120.500 120.200 0.035 0.000 2.474 376 E HA 0.294 4.649 4.350 0.008 0.000 0.195 376 E C 1.404 178.005 176.600 0.001 0.000 1.039 376 E CA 0.161 56.574 56.400 0.021 0.000 0.881 376 E CB 0.294 30.015 29.700 0.035 0.000 0.970 376 E HN 0.578 nan 8.360 nan 0.000 0.486 377 L N 0.806 122.021 121.223 -0.014 0.000 2.766 377 L HA 0.133 4.478 4.340 0.008 0.000 0.242 377 L C 0.768 177.551 176.870 -0.145 0.000 1.136 377 L CA -0.120 54.666 54.840 -0.091 0.000 0.933 377 L CB 0.444 42.425 42.059 -0.130 0.000 1.241 377 L HN 0.010 nan 8.230 nan 0.000 0.522 378 T N -1.376 113.124 114.554 -0.089 0.000 2.909 378 T HA 0.482 4.837 4.350 0.008 0.000 0.289 378 T C -1.915 172.739 174.700 -0.076 0.000 1.005 378 T CA -1.311 60.734 62.100 -0.092 0.000 1.084 378 T CB 0.919 69.755 68.868 -0.053 0.000 0.975 378 T HN -0.058 nan 8.240 nan 0.000 0.509 379 P HA 0.593 nan 4.420 nan 0.000 0.277 379 P C -0.972 176.238 177.300 -0.150 0.000 1.240 379 P CA -0.676 62.367 63.100 -0.095 0.000 0.798 379 P CB 0.939 32.597 31.700 -0.070 0.000 0.979 380 I N -0.010 120.452 120.570 -0.181 0.000 2.741 380 I HA 0.452 4.627 4.170 0.008 0.000 0.288 380 I C -1.098 174.885 176.117 -0.223 0.000 1.482 380 I CA -0.773 60.361 61.300 -0.277 0.000 1.050 380 I CB 1.916 39.601 38.000 -0.524 0.000 1.388 380 I HN 0.542 nan 8.210 nan 0.000 0.428 381 A N 5.333 128.047 122.820 -0.177 0.000 2.351 381 A HA 0.782 5.107 4.320 0.008 0.000 0.257 381 A C 0.285 177.816 177.584 -0.089 0.000 1.087 381 A CA 0.209 52.181 52.037 -0.108 0.000 0.798 381 A CB 0.702 19.657 19.000 -0.076 0.000 1.033 381 A HN 1.023 nan 8.150 nan 0.000 0.488 382 A N 0.754 123.514 122.820 -0.100 0.000 2.407 382 A HA 0.514 4.839 4.320 0.008 0.000 0.248 382 A C -0.188 177.194 177.584 -0.336 0.000 1.082 382 A CA -0.203 51.739 52.037 -0.158 0.000 0.785 382 A CB 0.139 19.008 19.000 -0.219 0.000 1.020 382 A HN 1.122 nan 8.150 nan 0.000 0.489 383 V N 5.202 124.924 119.914 -0.320 0.000 2.293 383 V HA 0.209 4.333 4.120 0.008 0.000 0.275 383 V C -0.421 175.430 176.094 -0.406 0.000 1.021 383 V CA -0.618 61.474 62.300 -0.346 0.000 0.815 383 V CB 0.350 32.018 31.823 -0.258 0.000 1.025 383 V HN 0.874 nan 8.190 nan 0.000 0.448 384 H N 2.977 121.979 119.070 -0.113 0.000 2.722 384 H HA 0.279 4.840 4.556 0.008 0.000 0.328 384 H C 0.837 176.055 175.328 -0.184 0.000 1.067 384 H CA 0.225 56.193 56.048 -0.134 0.000 1.447 384 H CB 1.295 31.000 29.762 -0.096 0.000 1.469 384 H HN 0.719 nan 8.280 nan 0.000 0.544 385 G N 2.659 111.379 108.800 -0.133 0.000 2.614 385 G HA2 0.223 4.188 3.960 0.008 0.000 0.239 385 G HA3 0.223 4.188 3.960 0.008 0.000 0.239 385 G C 0.036 174.776 174.900 -0.266 0.000 1.240 385 G CA -0.530 44.419 45.100 -0.252 0.000 0.842 385 G HN 0.553 nan 8.290 nan 0.000 0.584 386 R N -0.434 119.886 120.500 -0.300 0.000 2.744 386 R HA 0.235 4.580 4.340 0.008 0.000 0.279 386 R C -1.124 175.015 176.300 -0.269 0.000 0.977 386 R CA -0.763 55.194 56.100 -0.238 0.000 0.906 386 R CB 2.022 32.264 30.300 -0.097 0.000 1.197 386 R HN 0.634 nan 8.270 nan 0.000 0.463 387 W N 1.040 122.261 121.300 -0.132 0.000 2.158 387 W HA 0.095 4.760 4.660 0.008 0.000 0.339 387 W C 1.339 177.738 176.519 -0.199 0.000 1.294 387 W CA 0.411 57.639 57.345 -0.193 0.000 1.231 387 W CB 0.861 30.172 29.460 -0.249 0.000 1.143 387 W HN 0.435 nan 8.180 nan 0.000 0.571 388 S N 1.574 117.355 115.700 0.135 0.000 2.625 388 S HA 0.364 4.839 4.470 0.008 0.000 0.262 388 S C 0.199 174.736 174.600 -0.105 0.000 1.223 388 S CA -0.456 57.743 58.200 -0.001 0.000 0.993 388 S CB 0.178 63.372 63.200 -0.010 0.000 1.051 388 S HN 0.433 nan 8.310 nan 0.000 0.562 389 S N -0.226 115.415 115.700 -0.100 0.000 2.578 389 S HA 0.448 4.923 4.470 0.008 0.000 0.283 389 S C -0.952 173.568 174.600 -0.134 0.000 1.195 389 S CA -0.815 57.309 58.200 -0.127 0.000 1.050 389 S CB 0.049 63.247 63.200 -0.003 0.000 1.012 389 S HN 0.699 nan 8.310 nan 0.000 0.511 390 W N 2.073 123.366 121.300 -0.013 0.000 2.385 390 W HA 0.373 5.038 4.660 0.009 0.000 0.336 390 W C 1.406 177.921 176.519 -0.007 0.000 1.351 390 W CA 0.322 57.648 57.345 -0.031 0.000 1.295 390 W CB -0.068 29.361 29.460 -0.051 0.000 1.239 390 W HN 1.081 nan 8.180 nan 0.000 0.565 391 G N 4.633 113.567 108.800 0.225 0.000 2.479 391 G HA2 0.235 4.200 3.960 0.008 0.000 0.275 391 G HA3 0.235 4.200 3.960 0.008 0.000 0.275 391 G C -2.121 172.860 174.900 0.135 0.000 1.421 391 G CA -1.039 44.146 45.100 0.142 0.000 1.059 391 G HN 0.311 nan 8.290 nan 0.000 0.535 392 P HA 0.208 nan 4.420 nan 0.000 0.275 392 P C -0.541 176.795 177.300 0.059 0.000 1.228 392 P CA -0.226 62.915 63.100 0.068 0.000 0.786 392 P CB 0.902 32.634 31.700 0.053 0.000 0.927 393 R N 1.116 121.639 120.500 0.038 0.000 2.491 393 R HA 0.269 4.614 4.340 0.008 0.000 0.283 393 R C 1.074 177.386 176.300 0.020 0.000 1.072 393 R CA -0.304 55.806 56.100 0.018 0.000 1.048 393 R CB 0.104 30.404 30.300 -0.000 0.000 0.983 393 R HN 0.567 nan 8.270 nan 0.000 0.450 394 S N 3.384 119.095 115.700 0.018 0.000 2.624 394 S HA 0.398 4.873 4.470 0.008 0.000 0.263 394 S C -1.785 172.822 174.600 0.012 0.000 1.287 394 S CA -1.215 56.997 58.200 0.020 0.000 0.990 394 S CB 0.692 63.906 63.200 0.024 0.000 0.950 394 S HN 0.442 nan 8.310 nan 0.000 0.561 395 P HA 0.204 nan 4.420 nan 0.000 0.274 395 P C -0.398 176.904 177.300 0.004 0.000 1.256 395 P CA -0.684 62.421 63.100 0.007 0.000 0.795 395 P CB 0.337 32.043 31.700 0.009 0.000 1.038 396 c N 1.801 120.399 118.600 -0.004 0.000 2.576 396 c HA 0.117 4.692 4.570 0.008 0.000 0.401 396 c C 2.288 176.375 174.090 -0.006 0.000 1.314 396 c CA 0.441 56.763 56.329 -0.012 0.000 1.855 396 c CB -1.135 41.360 42.510 -0.025 0.000 2.537 396 c HN 0.670 nan 8.230 nan 0.000 0.578 397 S N 4.961 120.662 115.700 0.001 0.000 2.507 397 S HA 0.029 4.504 4.470 0.008 0.000 0.235 397 S C 0.602 175.210 174.600 0.013 0.000 0.988 397 S CA 0.661 58.874 58.200 0.021 0.000 0.944 397 S CB -0.109 63.115 63.200 0.040 0.000 0.762 397 S HN 0.878 nan 8.310 nan 0.000 0.526 398 R N -0.360 120.121 120.500 -0.031 0.000 2.764 398 R HA 0.443 4.788 4.340 0.008 0.000 0.270 398 R C 0.129 176.376 176.300 -0.090 0.000 1.014 398 R CA 0.116 56.165 56.100 -0.084 0.000 0.904 398 R CB 1.379 31.590 30.300 -0.148 0.000 1.236 398 R HN 0.244 nan 8.270 nan 0.000 0.466 399 S N -1.553 114.078 115.700 -0.114 0.000 2.524 399 S HA 0.154 4.629 4.470 0.008 0.000 0.215 399 S C 0.627 175.164 174.600 -0.106 0.000 0.986 399 S CA -0.139 58.006 58.200 -0.091 0.000 0.911 399 S CB -0.285 62.868 63.200 -0.077 0.000 0.805 399 S HN 0.695 nan 8.310 nan 0.000 0.501 400 c N -2.593 115.918 118.600 -0.149 0.000 3.306 400 c HA 0.867 5.442 4.570 0.008 0.000 0.335 400 c C 1.245 175.221 174.090 -0.190 0.000 1.382 400 c CA -0.148 56.093 56.329 -0.146 0.000 1.254 400 c CB 0.770 43.197 42.510 -0.137 0.000 1.555 400 c HN 1.277 nan 8.230 nan 0.000 0.463 401 G N -0.135 108.571 108.800 -0.158 0.000 2.179 401 G HA2 0.411 4.376 3.960 0.008 0.000 0.260 401 G HA3 0.411 4.376 3.960 0.008 0.000 0.260 401 G C 1.273 176.085 174.900 -0.147 0.000 0.977 401 G CA 1.058 46.059 45.100 -0.164 0.000 0.641 401 G HN 3.409 nan 8.290 nan 0.000 0.533 402 G N -1.051 107.666 108.800 -0.138 0.000 2.858 402 G HA2 0.445 4.410 3.960 0.008 0.000 0.266 402 G HA3 0.445 4.410 3.960 0.008 0.000 0.266 402 G C 0.820 175.626 174.900 -0.157 0.000 1.023 402 G CA 0.649 45.663 45.100 -0.143 0.000 1.172 402 G HN 1.924 nan 8.290 nan 0.000 0.523 403 G N -1.066 107.654 108.800 -0.132 0.000 2.532 403 G HA2 0.842 4.807 3.960 0.008 0.000 0.291 403 G HA3 0.842 4.807 3.960 0.008 0.000 0.291 403 G C -0.265 174.562 174.900 -0.122 0.000 1.349 403 G CA -0.263 44.773 45.100 -0.108 0.000 1.038 403 G HN 1.289 nan 8.290 nan 0.000 0.518 404 V N -0.414 119.456 119.914 -0.073 0.000 2.540 404 V HA 0.539 4.664 4.120 0.008 0.000 0.302 404 V C -0.498 175.597 176.094 0.002 0.000 1.035 404 V CA -0.746 61.530 62.300 -0.041 0.000 0.873 404 V CB 1.492 33.312 31.823 -0.006 0.000 0.992 404 V HN 0.546 nan 8.190 nan 0.000 0.428 405 V N 5.540 125.461 119.914 0.013 0.000 2.495 405 V HA 0.896 5.021 4.120 0.008 0.000 0.298 405 V C 0.001 176.096 176.094 0.001 0.000 1.031 405 V CA 0.280 62.582 62.300 0.003 0.000 0.871 405 V CB 2.095 33.910 31.823 -0.012 0.000 0.988 405 V HN 1.120 nan 8.190 nan 0.000 0.432 406 T N 4.246 118.799 114.554 -0.001 0.000 2.887 406 T HA 0.861 5.216 4.350 0.008 0.000 0.292 406 T C -0.782 173.913 174.700 -0.008 0.000 1.087 406 T CA -1.053 61.036 62.100 -0.018 0.000 1.009 406 T CB 2.060 70.935 68.868 0.011 0.000 1.203 406 T HN 1.101 nan 8.240 nan 0.000 0.518 407 R N 0.245 120.740 120.500 -0.008 0.000 2.579 407 R HA 0.592 4.937 4.340 0.008 0.000 0.260 407 R C -1.080 175.357 176.300 0.229 0.000 1.103 407 R CA -1.140 55.010 56.100 0.083 0.000 0.942 407 R CB 1.483 31.830 30.300 0.077 0.000 1.251 407 R HN 0.632 nan 8.270 nan 0.000 0.450 408 R N 1.381 122.029 120.500 0.247 0.000 2.553 408 R HA 0.511 4.856 4.340 0.008 0.000 0.263 408 R C -0.156 176.282 176.300 0.229 0.000 1.066 408 R CA -0.887 55.379 56.100 0.277 0.000 1.135 408 R CB 1.185 31.571 30.300 0.143 0.000 1.148 408 R HN 0.493 nan 8.270 nan 0.000 0.558 409 R N 0.225 120.706 120.500 -0.031 0.000 2.919 409 R HA 0.305 4.650 4.340 0.008 0.000 0.260 409 R C -1.251 175.058 176.300 0.015 0.000 1.067 409 R CA -0.777 55.108 56.100 -0.359 0.000 1.003 409 R CB 1.878 31.462 30.300 -1.195 0.000 1.192 409 R HN 0.464 nan 8.270 nan 0.000 0.488 410 Q N 0.315 120.207 119.800 0.153 0.000 2.271 410 Q HA 0.260 4.605 4.340 0.008 0.000 0.268 410 Q C -1.497 174.587 176.000 0.139 0.000 1.021 410 Q CA -0.399 55.517 55.803 0.187 0.000 0.802 410 Q CB 2.246 31.015 28.738 0.052 0.000 1.282 410 Q HN 0.540 nan 8.270 nan 0.000 0.431 411 c N 4.278 122.820 118.600 -0.096 0.000 2.262 411 c HA 0.480 5.055 4.570 0.008 0.000 0.413 411 c C -0.142 173.783 174.090 -0.274 0.000 1.019 411 c CA 0.024 56.088 56.329 -0.442 0.000 1.320 411 c CB -1.660 40.426 42.510 -0.707 0.000 1.657 411 c HN 0.818 nan 8.230 nan 0.000 0.510 412 N N 2.058 120.625 118.700 -0.221 0.000 2.330 412 N HA 0.051 4.796 4.740 0.008 0.000 0.249 412 N C -0.742 174.604 175.510 -0.273 0.000 1.413 412 N CA -0.053 52.861 53.050 -0.227 0.000 0.817 412 N CB -0.831 37.568 38.487 -0.146 0.000 1.362 412 N HN 0.546 nan 8.380 nan 0.000 0.499 413 N N 1.455 119.993 118.700 -0.269 0.000 2.672 413 N HA 0.341 5.086 4.740 0.008 0.000 0.295 413 N C -2.957 172.413 175.510 -0.232 0.000 1.924 413 N CA -1.003 51.925 53.050 -0.203 0.000 0.851 413 N CB 1.752 40.217 38.487 -0.036 0.000 1.281 413 N HN 0.110 nan 8.380 nan 0.000 0.494 414 P HA 0.384 nan 4.420 nan 0.000 0.289 414 P C -0.740 176.255 177.300 -0.508 0.000 1.300 414 P CA -0.554 62.011 63.100 -0.891 0.000 0.828 414 P CB 1.798 32.714 31.700 -1.305 0.000 1.235 415 R N 0.029 120.257 120.500 -0.453 0.000 2.490 415 R HA 0.391 4.736 4.340 0.008 0.000 0.278 415 R C -1.977 174.142 176.300 -0.302 0.000 1.069 415 R CA -1.573 54.340 56.100 -0.312 0.000 1.080 415 R CB -0.687 29.482 30.300 -0.218 0.000 1.030 415 R HN 0.392 nan 8.270 nan 0.000 0.491 416 P HA 0.034 nan 4.420 nan 0.000 0.267 416 P C -1.264 175.876 177.300 -0.267 0.000 1.200 416 P CA 0.386 63.351 63.100 -0.224 0.000 0.772 416 P CB 0.852 32.462 31.700 -0.149 0.000 0.855 417 A N 1.942 124.515 122.820 -0.412 0.000 2.599 417 A HA 0.603 4.928 4.320 0.008 0.000 0.294 417 A C -0.760 176.306 177.584 -0.863 0.000 1.055 417 A CA -0.655 50.904 52.037 -0.796 0.000 0.683 417 A CB -0.020 18.065 19.000 -1.524 0.000 1.278 417 A HN 0.507 nan 8.150 nan 0.000 0.412 418 F N 0.111 119.717 119.950 -0.573 0.000 3.080 418 F HA -0.170 4.363 4.527 0.008 0.000 0.292 418 F C 1.590 177.301 175.800 -0.148 0.000 0.891 418 F CA 1.183 58.921 58.000 -0.436 0.000 1.086 418 F CB -1.350 37.346 39.000 -0.507 0.000 1.095 418 F HN 2.328 nan 8.300 nan 0.000 0.633 419 G N -0.653 108.188 108.800 0.069 0.000 2.143 419 G HA2 -0.044 3.921 3.960 0.008 0.000 0.249 419 G HA3 -0.044 3.921 3.960 0.008 0.000 0.249 419 G C 0.566 175.480 174.900 0.022 0.000 0.981 419 G CA 0.055 45.194 45.100 0.065 0.000 0.665 419 G HN 1.363 nan 8.290 nan 0.000 0.528 420 G N -0.668 108.092 108.800 -0.067 0.000 2.569 420 G HA2 0.495 4.460 3.960 0.008 0.000 0.249 420 G HA3 0.495 4.460 3.960 0.008 0.000 0.249 420 G C 0.350 175.323 174.900 0.122 0.000 1.216 420 G CA 0.157 45.213 45.100 -0.072 0.000 0.845 420 G HN 0.615 nan 8.290 nan 0.000 0.568 421 R N 0.467 121.213 120.500 0.411 0.000 2.641 421 R HA 0.462 4.807 4.340 0.008 0.000 0.269 421 R C 0.831 177.135 176.300 0.006 0.000 1.074 421 R CA -0.023 56.149 56.100 0.120 0.000 1.133 421 R CB 0.372 30.665 30.300 -0.011 0.000 1.029 421 R HN 0.594 nan 8.270 nan 0.000 0.488 422 A N 2.655 125.438 122.820 -0.061 0.000 2.262 422 A HA 0.210 4.535 4.320 0.008 0.000 0.273 422 A C -0.319 177.136 177.584 -0.216 0.000 1.202 422 A CA -0.529 51.422 52.037 -0.143 0.000 0.811 422 A CB 0.230 19.157 19.000 -0.122 0.000 1.159 422 A HN 0.836 nan 8.150 nan 0.000 0.505 423 c N -0.314 118.053 118.600 -0.387 0.000 2.536 423 c HA 0.482 5.057 4.570 0.008 0.000 0.396 423 c C 0.378 174.335 174.090 -0.221 0.000 1.279 423 c CA -0.481 55.503 56.329 -0.576 0.000 2.148 423 c CB -0.048 41.538 42.510 -1.540 0.000 2.584 423 c HN 0.470 nan 8.230 nan 0.000 0.579 424 V N 4.231 124.133 119.914 -0.020 0.000 2.383 424 V HA 0.804 4.929 4.120 0.008 0.000 0.275 424 V C 0.754 177.096 176.094 0.413 0.000 1.036 424 V CA 1.131 63.523 62.300 0.153 0.000 0.889 424 V CB 0.470 32.342 31.823 0.082 0.000 0.985 424 V HN 1.363 nan 8.190 nan 0.000 0.459 425 G N 3.967 112.977 108.800 0.350 0.000 2.298 425 G HA2 0.451 4.416 3.960 0.008 0.000 0.309 425 G HA3 0.451 4.416 3.960 0.008 0.000 0.309 425 G C -0.671 174.373 174.900 0.240 0.000 1.279 425 G CA -0.127 45.140 45.100 0.278 0.000 1.042 425 G HN 1.236 nan 8.290 nan 0.000 0.480 426 A N -0.500 122.325 122.820 0.009 0.000 2.306 426 A HA 0.716 5.041 4.320 0.008 0.000 0.330 426 A C 0.769 178.147 177.584 -0.343 0.000 1.146 426 A CA 0.757 52.776 52.037 -0.031 0.000 0.827 426 A CB 1.203 20.201 19.000 -0.003 0.000 1.178 426 A HN 1.367 nan 8.150 nan 0.000 0.490 427 D N 0.075 120.401 120.400 -0.124 0.000 2.369 427 D HA 0.190 4.835 4.640 0.008 0.000 0.211 427 D C -0.118 176.215 176.300 0.056 0.000 1.077 427 D CA 0.145 54.023 54.000 -0.204 0.000 0.842 427 D CB 0.130 41.030 40.800 0.166 0.000 0.947 427 D HN 0.226 nan 8.370 nan 0.000 0.509 428 L N 0.439 121.762 121.223 0.166 0.000 2.408 428 L HA 0.499 4.844 4.340 0.008 0.000 0.268 428 L C -1.317 175.580 176.870 0.046 0.000 0.986 428 L CA -0.597 54.366 54.840 0.205 0.000 0.820 428 L CB 2.171 44.280 42.059 0.083 0.000 1.303 428 L HN -0.045 nan 8.230 nan 0.000 0.411 429 Q N 2.776 122.447 119.800 -0.215 0.000 2.387 429 Q HA 0.928 5.273 4.340 0.008 0.000 0.273 429 Q C -1.726 174.077 176.000 -0.328 0.000 1.089 429 Q CA -0.800 54.675 55.803 -0.547 0.000 0.824 429 Q CB 2.302 30.193 28.738 -1.411 0.000 1.367 429 Q HN 0.910 nan 8.270 nan 0.000 0.443 430 A N 2.678 125.330 122.820 -0.280 0.000 2.488 430 A HA 0.627 4.952 4.320 0.008 0.000 0.298 430 A C -1.559 176.038 177.584 0.023 0.000 1.044 430 A CA -0.634 51.352 52.037 -0.084 0.000 0.693 430 A CB 1.672 20.707 19.000 0.059 0.000 1.272 430 A HN 0.773 nan 8.150 nan 0.000 0.402 431 E N 1.379 121.644 120.200 0.109 0.000 2.369 431 E HA 0.578 4.933 4.350 0.008 0.000 0.270 431 E C -0.919 175.756 176.600 0.125 0.000 0.909 431 E CA -0.852 55.630 56.400 0.138 0.000 0.775 431 E CB 2.190 31.890 29.700 -0.001 0.000 1.270 431 E HN 0.707 nan 8.360 nan 0.000 0.445 432 M N 1.398 121.032 119.600 0.058 0.000 2.274 432 M HA 0.387 4.872 4.480 0.008 0.000 0.344 432 M C -0.378 175.890 176.300 -0.053 0.000 1.161 432 M CA -0.494 54.757 55.300 -0.081 0.000 1.126 432 M CB 0.531 33.040 32.600 -0.151 0.000 1.522 432 M HN 0.654 nan 8.290 nan 0.000 0.461 433 c N 0.291 118.848 118.600 -0.071 0.000 2.994 433 c HA 0.572 5.147 4.570 0.008 0.000 0.304 433 c C -0.446 173.605 174.090 -0.066 0.000 1.273 433 c CA -1.341 54.956 56.329 -0.054 0.000 1.537 433 c CB 1.487 43.972 42.510 -0.041 0.000 2.001 433 c HN 0.999 nan 8.230 nan 0.000 0.471 434 N N 0.825 119.492 118.700 -0.055 0.000 2.671 434 N HA -0.137 4.608 4.740 0.008 0.000 0.261 434 N C 0.589 176.054 175.510 -0.074 0.000 1.053 434 N CA 1.118 54.132 53.050 -0.061 0.000 0.732 434 N CB -1.253 37.193 38.487 -0.068 0.000 0.887 434 N HN 0.985 nan 8.380 nan 0.000 0.546 435 T N -0.824 113.692 114.554 -0.063 0.000 3.118 435 T HA -0.116 4.239 4.350 0.008 0.000 0.260 435 T C 1.166 175.831 174.700 -0.060 0.000 1.139 435 T CA 0.389 62.449 62.100 -0.066 0.000 1.085 435 T CB 0.052 68.890 68.868 -0.049 0.000 0.934 435 T HN 0.455 nan 8.240 nan 0.000 0.518 436 Q N 1.846 121.613 119.800 -0.055 0.000 2.247 436 Q HA 0.297 4.642 4.340 0.008 0.000 0.288 436 Q C -0.111 175.850 176.000 -0.066 0.000 1.079 436 Q CA -0.146 55.627 55.803 -0.050 0.000 0.932 436 Q CB 0.170 28.880 28.738 -0.047 0.000 1.133 436 Q HN 0.274 nan 8.270 nan 0.000 0.377 437 A N 3.786 126.571 122.820 -0.058 0.000 2.540 437 A HA 0.180 4.505 4.320 0.008 0.000 0.239 437 A C 0.315 177.852 177.584 -0.079 0.000 1.061 437 A CA -0.491 51.505 52.037 -0.069 0.000 0.758 437 A CB -0.001 18.967 19.000 -0.054 0.000 0.991 437 A HN 0.957 nan 8.150 nan 0.000 0.502 438 c N 1.197 119.735 118.600 -0.103 0.000 2.705 438 c HA 0.227 4.802 4.570 0.008 0.000 0.311 438 c C 2.006 176.046 174.090 -0.082 0.000 1.576 438 c CA -0.291 55.973 56.329 -0.110 0.000 2.161 438 c CB -0.150 42.264 42.510 -0.159 0.000 2.032 438 c HN 1.007 nan 8.230 nan 0.000 0.616 439 E N -0.034 120.122 120.200 -0.075 0.000 2.057 439 E HA -0.016 4.339 4.350 0.008 0.000 0.190 439 E C 0.292 176.861 176.600 -0.052 0.000 0.969 439 E CA 0.461 56.829 56.400 -0.053 0.000 0.812 439 E CB 0.009 29.684 29.700 -0.041 0.000 0.777 439 E HN 0.457 nan 8.360 nan 0.000 0.455 440 K N 2.030 122.397 120.400 -0.055 0.000 2.336 440 K HA 0.040 4.365 4.320 0.008 0.000 0.262 440 K C 0.443 177.012 176.600 -0.052 0.000 0.992 440 K CA 0.162 56.424 56.287 -0.040 0.000 0.927 440 K CB 0.368 32.853 32.500 -0.026 0.000 0.956 440 K HN 0.167 nan 8.250 nan 0.000 0.495 441 T N -1.027 113.501 114.554 -0.043 0.000 2.849 441 T HA 0.081 4.436 4.350 0.008 0.000 0.284 441 T C 1.288 175.970 174.700 -0.031 0.000 1.004 441 T CA -0.683 61.381 62.100 -0.059 0.000 1.021 441 T CB 0.871 69.691 68.868 -0.079 0.000 1.013 441 T HN 0.291 nan 8.240 nan 0.000 0.527 442 Q N -0.161 119.613 119.800 -0.043 0.000 2.135 442 Q HA -0.093 4.252 4.340 0.008 0.000 0.204 442 Q C 2.005 177.994 176.000 -0.019 0.000 0.981 442 Q CA 1.112 56.910 55.803 -0.009 0.000 0.856 442 Q CB -0.658 28.052 28.738 -0.047 0.000 0.902 442 Q HN 0.725 nan 8.270 nan 0.000 0.425 443 L N 1.251 122.439 121.223 -0.058 0.000 2.027 443 L HA -0.152 4.193 4.340 0.008 0.000 0.206 443 L C 1.966 178.795 176.870 -0.069 0.000 1.074 443 L CA 1.776 56.565 54.840 -0.085 0.000 0.745 443 L CB -0.389 41.625 42.059 -0.075 0.000 0.898 443 L HN 0.147 nan 8.230 nan 0.000 0.433 444 E N -0.937 119.250 120.200 -0.022 0.000 2.085 444 E HA -0.303 4.052 4.350 0.008 0.000 0.194 444 E C 2.146 178.778 176.600 0.052 0.000 0.994 444 E CA 1.730 58.135 56.400 0.009 0.000 0.801 444 E CB -0.443 29.268 29.700 0.019 0.000 0.743 444 E HN 0.609 nan 8.360 nan 0.000 0.453 445 F N 1.008 120.883 119.950 -0.124 0.000 2.120 445 F HA -0.293 4.239 4.527 0.008 0.000 0.300 445 F C 2.464 178.137 175.800 -0.212 0.000 1.095 445 F CA 1.117 59.033 58.000 -0.141 0.000 1.249 445 F CB 0.014 38.925 39.000 -0.149 0.000 0.995 445 F HN 0.015 nan 8.300 nan 0.000 0.480 446 M N -0.324 119.043 119.600 -0.389 0.000 2.099 446 M HA -0.222 4.263 4.480 0.008 0.000 0.262 446 M C 2.298 178.318 176.300 -0.466 0.000 1.067 446 M CA 2.033 56.898 55.300 -0.726 0.000 1.124 446 M CB -0.208 31.990 32.600 -0.669 0.000 1.353 446 M HN 0.058 nan 8.290 nan 0.000 0.410 447 S N 0.522 116.088 115.700 -0.224 0.000 2.383 447 S HA -0.207 4.268 4.470 0.008 0.000 0.229 447 S C 1.661 176.237 174.600 -0.040 0.000 1.030 447 S CA 1.481 59.622 58.200 -0.098 0.000 1.002 447 S CB -0.374 62.802 63.200 -0.040 0.000 0.829 447 S HN 0.580 nan 8.310 nan 0.000 0.467 448 Q N 0.942 120.725 119.800 -0.028 0.000 2.061 448 Q HA -0.178 4.167 4.340 0.008 0.000 0.204 448 Q C 2.361 178.382 176.000 0.036 0.000 0.984 448 Q CA 1.381 57.209 55.803 0.042 0.000 0.846 448 Q CB -0.303 28.494 28.738 0.099 0.000 0.902 448 Q HN 0.616 nan 8.270 nan 0.000 0.421 449 Q N -0.294 119.468 119.800 -0.062 0.000 2.181 449 Q HA -0.173 4.172 4.340 0.008 0.000 0.205 449 Q C 2.185 178.288 176.000 0.172 0.000 0.980 449 Q CA 1.247 57.058 55.803 0.014 0.000 0.862 449 Q CB -0.137 28.506 28.738 -0.159 0.000 0.905 449 Q HN 0.426 nan 8.270 nan 0.000 0.429 450 c N -0.183 118.494 118.600 0.128 0.000 2.486 450 c HA 0.048 4.623 4.570 0.008 0.000 0.279 450 c C 2.860 177.073 174.090 0.205 0.000 1.302 450 c CA 0.520 56.980 56.329 0.219 0.000 1.720 450 c CB -0.958 41.663 42.510 0.185 0.000 2.030 450 c HN 0.628 nan 8.230 nan 0.000 0.490 451 A N 0.916 123.822 122.820 0.144 0.000 1.933 451 A HA -0.192 4.133 4.320 0.008 0.000 0.218 451 A C 2.080 179.802 177.584 0.229 0.000 1.175 451 A CA 1.271 53.422 52.037 0.190 0.000 0.628 451 A CB -0.570 18.558 19.000 0.212 0.000 0.814 451 A HN 0.673 nan 8.150 nan 0.000 0.444 452 R N -0.156 120.448 120.500 0.172 0.000 2.397 452 R HA -0.076 4.269 4.340 0.008 0.000 0.213 452 R C 1.025 177.403 176.300 0.129 0.000 1.102 452 R CA 1.342 57.529 56.100 0.144 0.000 1.040 452 R CB -0.518 29.853 30.300 0.119 0.000 0.844 452 R HN 0.699 nan 8.270 nan 0.000 0.478 453 T N -3.498 111.142 114.554 0.143 0.000 3.215 453 T HA 0.132 4.487 4.350 0.008 0.000 0.271 453 T C 0.411 175.249 174.700 0.231 0.000 1.012 453 T CA -0.496 61.643 62.100 0.065 0.000 0.899 453 T CB 0.390 69.160 68.868 -0.163 0.000 1.089 453 T HN -0.107 nan 8.240 nan 0.000 0.552 454 D N 1.773 122.395 120.400 0.369 0.000 2.269 454 D HA 0.090 4.735 4.640 0.008 0.000 0.208 454 D C 2.234 178.770 176.300 0.394 0.000 0.963 454 D CA 1.037 55.329 54.000 0.488 0.000 0.864 454 D CB -0.510 40.553 40.800 0.438 0.000 0.936 454 D HN 0.589 nan 8.370 nan 0.000 0.505 455 G N 0.331 109.301 108.800 0.283 0.000 2.418 455 G HA2 -0.213 3.752 3.960 0.008 0.000 0.217 455 G HA3 -0.213 3.752 3.960 0.008 0.000 0.217 455 G C 0.674 175.687 174.900 0.188 0.000 1.158 455 G CA 0.252 45.518 45.100 0.277 0.000 0.771 455 G HN 0.209 nan 8.290 nan 0.000 0.545 456 Q N 1.789 121.629 119.800 0.067 0.000 2.271 456 Q HA 0.276 4.621 4.340 0.008 0.000 0.273 456 Q C -2.152 173.726 176.000 -0.204 0.000 1.051 456 Q CA -1.169 54.598 55.803 -0.060 0.000 0.901 456 Q CB 1.234 29.924 28.738 -0.081 0.000 1.174 456 Q HN 0.281 nan 8.270 nan 0.000 0.385 457 P HA 0.372 nan 4.420 nan 0.000 0.282 457 P C -0.774 176.404 177.300 -0.204 0.000 1.249 457 P CA -0.246 62.428 63.100 -0.709 0.000 0.806 457 P CB 1.366 32.470 31.700 -0.994 0.000 0.984 467 F N 1.867 121.868 119.950 0.084 0.000 2.507 467 F HA 0.798 5.330 4.527 0.008 0.000 0.325 467 F C -0.458 175.285 175.800 -0.096 0.000 1.116 467 F CA -0.602 57.466 58.000 0.114 0.000 0.930 467 F CB 1.469 40.498 39.000 0.048 0.000 1.146 467 F HN 0.136 nan 8.300 nan 0.000 0.447 468 Y N -0.107 120.248 120.300 0.092 0.000 2.669 468 Y HA 0.441 4.996 4.550 0.008 0.000 0.335 468 Y C -0.767 174.979 175.900 -0.257 0.000 1.116 468 Y CA -1.207 56.778 58.100 -0.191 0.000 1.081 468 Y CB 1.366 39.484 38.460 -0.569 0.000 1.297 468 Y HN 0.499 nan 8.280 nan 0.000 0.484 469 H N -0.052 118.860 119.070 -0.264 0.000 2.476 469 H HA 0.419 4.980 4.556 0.008 0.000 0.328 469 H C -1.838 173.293 175.328 -0.330 0.000 1.073 469 H CA -1.345 54.600 56.048 -0.172 0.000 1.229 469 H CB 0.554 30.282 29.762 -0.056 0.000 1.432 469 H HN 0.521 nan 8.280 nan 0.000 0.477 470 W N 3.441 124.578 121.300 -0.271 0.000 2.578 470 W HA 0.657 5.322 4.660 0.008 0.000 0.346 470 W C 0.340 176.659 176.519 -0.333 0.000 1.075 470 W CA -0.466 56.754 57.345 -0.208 0.000 1.233 470 W CB 1.752 31.188 29.460 -0.040 0.000 1.358 470 W HN 0.849 nan 8.180 nan 0.000 0.574 471 G N -0.323 108.517 108.800 0.065 0.000 2.827 471 G HA2 0.635 4.600 3.960 0.008 0.000 0.296 471 G HA3 0.635 4.600 3.960 0.008 0.000 0.296 471 G C -1.433 173.503 174.900 0.060 0.000 1.362 471 G CA -0.925 44.176 45.100 0.001 0.000 0.809 471 G HN 0.670 nan 8.290 nan 0.000 0.522 472 A N -0.689 122.131 122.820 -0.000 0.000 2.511 472 A HA 0.532 4.857 4.320 0.008 0.000 0.242 472 A C 1.272 178.873 177.584 0.029 0.000 1.069 472 A CA 0.851 52.879 52.037 -0.015 0.000 0.763 472 A CB 0.501 19.451 19.000 -0.083 0.000 1.001 472 A HN 1.917 nan 8.150 nan 0.000 0.498 473 A N 2.892 125.751 122.820 0.066 0.000 2.345 473 A HA 0.440 4.765 4.320 0.008 0.000 0.225 473 A C 0.624 178.208 177.584 0.001 0.000 1.243 473 A CA 0.011 52.103 52.037 0.092 0.000 0.875 473 A CB -0.291 18.795 19.000 0.143 0.000 0.929 473 A HN 0.702 nan 8.150 nan 0.000 0.502 474 V N 1.754 121.625 119.914 -0.070 0.000 2.715 474 V HA 0.106 4.231 4.120 0.008 0.000 0.299 474 V C -0.846 175.060 176.094 -0.314 0.000 1.054 474 V CA -0.488 61.731 62.300 -0.134 0.000 1.077 474 V CB 0.978 32.740 31.823 -0.103 0.000 0.972 474 V HN 0.447 nan 8.190 nan 0.000 0.484 475 P HA 0.079 nan 4.420 nan 0.000 0.261 475 P C 0.953 178.211 177.300 -0.071 0.000 1.268 475 P CA 0.423 63.427 63.100 -0.161 0.000 0.833 475 P CB 0.165 31.799 31.700 -0.111 0.000 1.231 476 H N -0.293 118.786 119.070 0.015 0.000 2.321 476 H HA -0.064 4.497 4.556 0.008 0.000 0.295 476 H C 1.067 176.408 175.328 0.021 0.000 1.102 476 H CA 0.931 56.990 56.048 0.019 0.000 1.266 476 H CB -0.167 29.608 29.762 0.022 0.000 1.363 476 H HN 0.148 nan 8.280 nan 0.000 0.492 477 S N -0.163 115.614 115.700 0.128 0.000 2.593 477 S HA 0.398 4.873 4.470 0.008 0.000 0.297 477 S C -0.684 173.943 174.600 0.044 0.000 1.112 477 S CA -0.789 57.460 58.200 0.082 0.000 1.043 477 S CB 1.373 64.626 63.200 0.089 0.000 1.054 477 S HN 0.482 nan 8.310 nan 0.000 0.516 478 Q N 1.926 121.746 119.800 0.034 0.000 2.869 478 Q HA 0.608 4.953 4.340 0.008 0.000 0.322 478 Q C 0.383 176.392 176.000 0.015 0.000 0.832 478 Q CA -0.800 55.014 55.803 0.018 0.000 0.791 478 Q CB -0.013 28.728 28.738 0.004 0.000 1.412 478 Q HN 1.237 nan 8.270 nan 0.000 0.483 479 G N 0.884 109.688 108.800 0.007 0.000 2.582 479 G HA2 -0.339 3.626 3.960 0.008 0.000 0.288 479 G HA3 -0.339 3.626 3.960 0.008 0.000 0.288 479 G C -0.015 174.891 174.900 0.011 0.000 1.247 479 G CA 0.782 45.886 45.100 0.006 0.000 0.972 479 G HN 0.758 nan 8.290 nan 0.000 0.557 480 D N 0.498 120.901 120.400 0.006 0.000 2.144 480 D HA 0.149 4.794 4.640 0.008 0.000 0.200 480 D C 2.783 179.078 176.300 -0.008 0.000 0.978 480 D CA 2.097 56.098 54.000 0.003 0.000 0.833 480 D CB -0.765 40.035 40.800 -0.001 0.000 0.961 480 D HN 0.802 nan 8.370 nan 0.000 0.470 481 A N 0.815 123.630 122.820 -0.007 0.000 1.908 481 A HA -0.163 4.162 4.320 0.008 0.000 0.218 481 A C 2.117 179.686 177.584 -0.025 0.000 1.181 481 A CA 1.058 53.085 52.037 -0.017 0.000 0.627 481 A CB -0.747 18.250 19.000 -0.005 0.000 0.818 481 A HN 0.242 nan 8.150 nan 0.000 0.445 482 L N 0.014 121.241 121.223 0.008 0.000 1.989 482 L HA -0.189 4.156 4.340 0.008 0.000 0.211 482 L C 2.434 179.317 176.870 0.021 0.000 1.071 482 L CA 2.286 57.153 54.840 0.044 0.000 0.749 482 L CB -1.061 41.044 42.059 0.077 0.000 0.890 482 L HN 0.467 nan 8.230 nan 0.000 0.431 483 c N 0.161 118.783 118.600 0.036 0.000 2.409 483 c HA -0.090 4.484 4.570 0.008 0.000 0.288 483 c C 2.151 176.159 174.090 -0.137 0.000 1.395 483 c CA 0.185 56.533 56.329 0.031 0.000 1.792 483 c CB -1.441 41.096 42.510 0.044 0.000 1.847 483 c HN 0.375 nan 8.230 nan 0.000 0.534 484 R N 0.435 120.847 120.500 -0.147 0.000 2.849 484 R HA -0.003 4.342 4.340 0.008 0.000 0.238 484 R C 0.235 176.369 176.300 -0.276 0.000 1.403 484 R CA 0.224 56.225 56.100 -0.165 0.000 1.303 484 R CB -1.065 29.173 30.300 -0.104 0.000 1.191 484 R HN 0.632 nan 8.270 nan 0.000 0.533 485 H N 0.187 118.789 119.070 -0.780 0.000 2.748 485 H HA -0.143 4.418 4.556 0.008 0.000 0.322 485 H C -0.633 174.219 175.328 -0.794 0.000 1.208 485 H CA 0.514 55.752 56.048 -1.351 0.000 1.151 485 H CB -0.559 28.702 29.762 -0.834 0.000 1.505 485 H HN 0.134 nan 8.280 nan 0.000 0.429 486 M N 1.001 120.350 119.600 -0.418 0.000 2.146 486 M HA 0.208 4.693 4.480 0.008 0.000 0.357 486 M C 0.593 176.946 176.300 0.089 0.000 1.261 486 M CA 0.069 55.318 55.300 -0.084 0.000 1.106 486 M CB 0.926 33.520 32.600 -0.011 0.000 1.612 486 M HN 0.334 nan 8.290 nan 0.000 0.470 487 c N 2.770 121.448 118.600 0.130 0.000 2.707 487 c HA 0.661 5.236 4.570 0.008 0.000 0.313 487 c C 0.373 174.656 174.090 0.322 0.000 1.209 487 c CA -1.064 55.415 56.329 0.250 0.000 1.635 487 c CB 2.628 45.311 42.510 0.288 0.000 2.206 487 c HN 0.888 nan 8.230 nan 0.000 0.485 488 R N 1.335 121.990 120.500 0.259 0.000 2.474 488 R HA 0.670 5.015 4.340 0.008 0.000 0.295 488 R C -0.402 175.916 176.300 0.030 0.000 0.980 488 R CA -0.167 56.021 56.100 0.147 0.000 0.934 488 R CB 1.000 31.355 30.300 0.092 0.000 1.101 488 R HN 0.920 nan 8.270 nan 0.000 0.469 489 A N 5.128 127.762 122.820 -0.309 0.000 2.302 489 A HA 0.288 4.613 4.320 0.008 0.000 0.295 489 A C -0.217 177.116 177.584 -0.420 0.000 1.235 489 A CA -0.628 51.018 52.037 -0.651 0.000 0.876 489 A CB 0.025 18.273 19.000 -1.254 0.000 1.133 489 A HN 0.648 nan 8.150 nan 0.000 0.533 490 I N 2.807 123.234 120.570 -0.238 0.000 2.752 490 I HA 0.291 4.466 4.170 0.008 0.000 0.289 490 I C 1.506 177.569 176.117 -0.090 0.000 1.197 490 I CA 2.327 63.570 61.300 -0.095 0.000 1.432 490 I CB -0.064 37.964 38.000 0.046 0.000 1.359 490 I HN 1.091 nan 8.210 nan 0.000 0.571 491 G N 4.545 113.300 108.800 -0.074 0.000 4.024 491 G HA2 -0.205 3.760 3.960 0.008 0.000 0.206 491 G HA3 -0.205 3.760 3.960 0.008 0.000 0.206 491 G C 0.231 175.084 174.900 -0.079 0.000 1.608 491 G CA -0.338 44.733 45.100 -0.049 0.000 1.221 491 G HN 0.519 nan 8.290 nan 0.000 0.623 492 E N 0.882 120.986 120.200 -0.160 0.000 2.351 492 E HA 0.571 4.926 4.350 0.008 0.000 0.255 492 E C 0.777 177.190 176.600 -0.311 0.000 1.188 492 E CA 0.396 56.684 56.400 -0.187 0.000 0.940 492 E CB 0.955 30.565 29.700 -0.150 0.000 1.094 492 E HN 0.723 nan 8.360 nan 0.000 0.474 493 S N 0.458 116.057 115.700 -0.168 0.000 2.438 493 S HA 0.374 4.849 4.470 0.008 0.000 0.227 493 S C -0.740 173.830 174.600 -0.051 0.000 1.265 493 S CA -0.874 57.240 58.200 -0.144 0.000 1.265 493 S CB -0.924 62.224 63.200 -0.085 0.000 0.987 493 S HN 0.386 nan 8.310 nan 0.000 0.502 494 F N -0.132 119.788 119.950 -0.050 0.000 2.529 494 F HA 0.788 5.320 4.527 0.009 0.000 0.320 494 F C -0.652 175.163 175.800 0.024 0.000 1.118 494 F CA -1.950 56.029 58.000 -0.034 0.000 0.915 494 F CB 0.677 39.644 39.000 -0.056 0.000 1.161 494 F HN -0.047 nan 8.300 nan 0.000 0.445 495 I N 4.271 124.986 120.570 0.241 0.000 2.797 495 I HA 0.586 4.761 4.170 0.008 0.000 0.310 495 I C -0.167 176.106 176.117 0.259 0.000 0.990 495 I CA -0.865 60.566 61.300 0.219 0.000 1.228 495 I CB 1.549 39.634 38.000 0.142 0.000 1.406 495 I HN 0.954 nan 8.210 nan 0.000 0.534 496 M N 2.428 122.150 119.600 0.203 0.000 2.484 496 M HA 0.195 4.680 4.480 0.008 0.000 0.292 496 M C -1.331 174.929 176.300 -0.066 0.000 1.123 496 M CA -0.720 54.632 55.300 0.088 0.000 0.910 496 M CB 1.923 34.623 32.600 0.168 0.000 1.782 496 M HN 0.542 nan 8.290 nan 0.000 0.512 497 K N 2.907 123.236 120.400 -0.118 0.000 2.378 497 K HA 0.240 4.565 4.320 0.008 0.000 0.288 497 K C 0.050 176.462 176.600 -0.313 0.000 1.057 497 K CA 0.036 56.213 56.287 -0.184 0.000 0.971 497 K CB 0.615 33.022 32.500 -0.156 0.000 0.975 497 K HN 0.559 nan 8.250 nan 0.000 0.475 498 R N 2.556 122.824 120.500 -0.387 0.000 2.468 498 R HA 0.231 4.576 4.340 0.008 0.000 0.280 498 R C 0.235 176.087 176.300 -0.748 0.000 0.963 498 R CA -0.022 55.720 56.100 -0.597 0.000 1.083 498 R CB 1.036 30.934 30.300 -0.669 0.000 1.200 498 R HN 0.853 nan 8.270 nan 0.000 0.541 499 G N -0.618 107.744 108.800 -0.730 0.000 2.342 499 G HA2 -0.056 3.909 3.960 0.008 0.000 0.297 499 G HA3 -0.056 3.909 3.960 0.008 0.000 0.297 499 G C -0.250 174.406 174.900 -0.407 0.000 1.313 499 G CA -0.400 44.276 45.100 -0.705 0.000 0.830 499 G HN -0.082 nan 8.290 nan 0.000 0.506 500 D N -0.365 119.877 120.400 -0.264 0.000 2.156 500 D HA -0.044 4.601 4.640 0.008 0.000 0.190 500 D C 1.101 177.336 176.300 -0.108 0.000 0.998 500 D CA 2.551 56.467 54.000 -0.139 0.000 0.842 500 D CB -0.026 40.725 40.800 -0.081 0.000 0.974 500 D HN 1.184 nan 8.370 nan 0.000 0.447 501 S N -2.394 113.281 115.700 -0.043 0.000 2.597 501 S HA 0.327 4.802 4.470 0.008 0.000 0.274 501 S C -0.624 173.996 174.600 0.033 0.000 1.132 501 S CA -0.999 57.165 58.200 -0.060 0.000 0.835 501 S CB 0.044 63.216 63.200 -0.048 0.000 1.092 501 S HN 0.108 nan 8.310 nan 0.000 0.457 502 F N 1.228 121.143 119.950 -0.058 0.000 2.553 502 F HA 0.262 4.794 4.527 0.009 0.000 0.356 502 F C 1.042 176.777 175.800 -0.110 0.000 1.142 502 F CA -0.711 57.166 58.000 -0.207 0.000 1.322 502 F CB 0.355 39.160 39.000 -0.325 0.000 1.126 502 F HN 0.437 nan 8.300 nan 0.000 0.599 503 L N 3.293 124.576 121.223 0.099 0.000 2.525 503 L HA -0.083 4.262 4.340 0.008 0.000 0.278 503 L C 0.310 177.235 176.870 0.092 0.000 1.218 503 L CA -0.031 54.864 54.840 0.091 0.000 0.878 503 L CB -0.067 42.073 42.059 0.136 0.000 1.127 503 L HN 0.523 nan 8.230 nan 0.000 0.492 504 D N 3.239 123.692 120.400 0.088 0.000 2.533 504 D HA 0.049 4.693 4.640 0.008 0.000 0.236 504 D C 1.014 177.350 176.300 0.059 0.000 1.137 504 D CA 1.346 55.386 54.000 0.067 0.000 0.867 504 D CB 1.020 41.855 40.800 0.059 0.000 1.170 504 D HN 0.878 nan 8.370 nan 0.000 0.474 505 G N 2.368 111.171 108.800 0.005 0.000 2.254 505 G HA2 -0.260 3.705 3.960 0.008 0.000 0.225 505 G HA3 -0.260 3.705 3.960 0.008 0.000 0.225 505 G C 0.618 175.530 174.900 0.019 0.000 1.003 505 G CA 0.036 45.111 45.100 -0.041 0.000 0.622 505 G HN 0.568 nan 8.290 nan 0.000 0.507 506 T N 4.154 118.747 114.554 0.065 0.000 2.871 506 T HA 0.373 4.728 4.350 0.008 0.000 0.296 506 T C 0.921 175.580 174.700 -0.069 0.000 0.998 506 T CA -0.045 62.039 62.100 -0.026 0.000 1.162 506 T CB 0.527 69.228 68.868 -0.279 0.000 0.947 506 T HN 0.313 nan 8.240 nan 0.000 0.536 507 R N 1.442 121.897 120.500 -0.075 0.000 2.679 507 R HA 0.215 4.560 4.340 0.008 0.000 0.268 507 R C 0.347 176.594 176.300 -0.089 0.000 1.044 507 R CA -0.252 55.795 56.100 -0.089 0.000 1.105 507 R CB 0.067 30.313 30.300 -0.089 0.000 0.989 507 R HN 0.750 nan 8.270 nan 0.000 0.447 508 c N 3.324 121.888 118.600 -0.060 0.000 2.779 508 c HA 0.665 5.240 4.570 0.008 0.000 0.314 508 c C -0.001 174.061 174.090 -0.046 0.000 1.231 508 c CA -0.968 55.340 56.329 -0.035 0.000 1.652 508 c CB 1.474 43.986 42.510 0.003 0.000 2.198 508 c HN 0.900 nan 8.230 nan 0.000 0.483 509 M N 6.975 126.552 119.600 -0.038 0.000 2.047 509 M HA 0.445 4.930 4.480 0.008 0.000 0.342 509 M C -2.209 174.069 176.300 -0.036 0.000 1.058 509 M CA -1.708 53.562 55.300 -0.050 0.000 0.991 509 M CB 1.420 33.990 32.600 -0.050 0.000 1.474 509 M HN 0.606 nan 8.290 nan 0.000 0.419 510 P HA -0.006 nan 4.420 nan 0.000 0.265 510 P C -0.078 177.204 177.300 -0.030 0.000 1.187 510 P CA 0.237 63.315 63.100 -0.036 0.000 0.766 510 P CB 0.645 32.314 31.700 -0.052 0.000 0.820 511 S N 1.803 117.492 115.700 -0.018 0.000 2.414 511 S HA 0.076 4.551 4.470 0.008 0.000 0.227 511 S C 1.200 175.791 174.600 -0.015 0.000 1.022 511 S CA 0.576 58.770 58.200 -0.011 0.000 0.958 511 S CB -0.612 62.585 63.200 -0.004 0.000 0.797 511 S HN 0.666 nan 8.310 nan 0.000 0.493 512 G N 1.872 110.660 108.800 -0.020 0.000 2.667 512 G HA2 0.632 4.597 3.960 0.008 0.000 0.310 512 G HA3 0.632 4.597 3.960 0.008 0.000 0.310 512 G C -3.110 171.769 174.900 -0.036 0.000 1.259 512 G CA -2.038 43.049 45.100 -0.021 0.000 1.019 512 G HN 0.193 nan 8.290 nan 0.000 0.496 513 P HA 0.336 nan 4.420 nan 0.000 0.281 513 P C -0.944 176.321 177.300 -0.058 0.000 1.252 513 P CA -0.422 62.646 63.100 -0.054 0.000 0.778 513 P CB 1.381 33.059 31.700 -0.036 0.000 0.895 514 R N 2.041 122.489 120.500 -0.086 0.000 2.338 514 R HA 0.274 4.619 4.340 0.008 0.000 0.317 514 R C 0.220 176.471 176.300 -0.082 0.000 0.968 514 R CA -1.168 54.884 56.100 -0.080 0.000 0.849 514 R CB 0.444 30.688 30.300 -0.093 0.000 1.128 514 R HN 0.497 nan 8.270 nan 0.000 0.448 515 E N 2.051 122.222 120.200 -0.048 0.000 2.729 515 E HA -0.151 4.204 4.350 0.008 0.000 0.246 515 E C -0.543 176.042 176.600 -0.025 0.000 0.984 515 E CA 0.216 56.604 56.400 -0.021 0.000 0.951 515 E CB -0.005 29.694 29.700 -0.002 0.000 0.914 515 E HN 0.397 nan 8.360 nan 0.000 0.509 516 D N 3.816 124.220 120.400 0.006 0.000 2.648 516 D HA 0.123 4.768 4.640 0.008 0.000 0.229 516 D C 0.957 177.311 176.300 0.090 0.000 1.119 516 D CA 2.004 56.039 54.000 0.057 0.000 0.850 516 D CB 0.100 41.041 40.800 0.236 0.000 1.169 516 D HN 0.666 nan 8.370 nan 0.000 0.489 517 G N 1.930 110.725 108.800 -0.009 0.000 2.168 517 G HA2 -0.133 3.832 3.960 0.008 0.000 0.197 517 G HA3 -0.133 3.832 3.960 0.008 0.000 0.197 517 G C 0.291 174.941 174.900 -0.416 0.000 0.997 517 G CA 0.272 45.264 45.100 -0.181 0.000 0.658 517 G HN 1.083 nan 8.290 nan 0.000 0.513 518 T N -1.444 112.940 114.554 -0.284 0.000 2.916 518 T HA 0.836 5.191 4.350 0.008 0.000 0.292 518 T C -0.276 174.299 174.700 -0.209 0.000 1.064 518 T CA -0.937 61.033 62.100 -0.217 0.000 1.011 518 T CB 2.784 71.587 68.868 -0.110 0.000 1.152 518 T HN 0.556 nan 8.240 nan 0.000 0.510 519 L N 0.808 121.956 121.223 -0.125 0.000 2.323 519 L HA 0.681 5.026 4.340 0.008 0.000 0.265 519 L C -0.322 176.539 176.870 -0.016 0.000 1.012 519 L CA -1.109 53.666 54.840 -0.109 0.000 0.820 519 L CB 2.568 44.540 42.059 -0.144 0.000 1.334 519 L HN 0.745 nan 8.230 nan 0.000 0.427 520 S N 2.628 118.303 115.700 -0.042 0.000 2.669 520 S HA 0.645 5.120 4.470 0.008 0.000 0.315 520 S C -0.770 173.821 174.600 -0.016 0.000 1.106 520 S CA -0.501 57.705 58.200 0.009 0.000 1.107 520 S CB 0.851 64.037 63.200 -0.024 0.000 0.990 520 S HN 0.182 nan 8.310 nan 0.000 0.471 521 L N 1.819 123.055 121.223 0.022 0.000 2.342 521 L HA 0.527 4.872 4.340 0.008 0.000 0.271 521 L C -0.113 176.788 176.870 0.052 0.000 1.008 521 L CA -0.503 54.298 54.840 -0.065 0.000 0.818 521 L CB 1.092 42.941 42.059 -0.350 0.000 1.296 521 L HN 0.570 nan 8.230 nan 0.000 0.427 522 c N 2.104 120.722 118.600 0.029 0.000 2.576 522 c HA 0.491 5.066 4.570 0.008 0.000 0.401 522 c C 0.310 174.452 174.090 0.086 0.000 1.314 522 c CA -0.663 55.707 56.329 0.068 0.000 1.855 522 c CB -0.294 42.263 42.510 0.079 0.000 2.537 522 c HN 0.445 nan 8.230 nan 0.000 0.578 523 V N 6.490 126.467 119.914 0.105 0.000 2.398 523 V HA 0.325 4.450 4.120 0.008 0.000 0.282 523 V C 0.294 176.430 176.094 0.070 0.000 1.014 523 V CA -0.319 62.047 62.300 0.110 0.000 0.838 523 V CB 0.851 32.773 31.823 0.166 0.000 1.018 523 V HN 0.944 nan 8.190 nan 0.000 0.432 524 L N 4.298 125.556 121.223 0.058 0.000 4.089 524 L HA -0.239 4.106 4.340 0.008 0.000 0.408 524 L C 1.302 178.188 176.870 0.027 0.000 1.184 524 L CA 0.740 55.604 54.840 0.040 0.000 0.947 524 L CB -1.454 40.627 42.059 0.037 0.000 2.066 524 L HN 1.122 nan 8.230 nan 0.000 0.851 525 G N -1.709 107.108 108.800 0.028 0.000 2.157 525 G HA2 -0.229 3.736 3.960 0.008 0.000 0.239 525 G HA3 -0.229 3.736 3.960 0.008 0.000 0.239 525 G C 0.089 174.995 174.900 0.009 0.000 0.982 525 G CA 0.239 45.343 45.100 0.006 0.000 0.650 525 G HN 0.431 nan 8.290 nan 0.000 0.527 526 S N -1.030 114.687 115.700 0.028 0.000 2.566 526 S HA 0.589 5.064 4.470 0.008 0.000 0.298 526 S C -0.022 174.605 174.600 0.045 0.000 1.083 526 S CA -0.181 58.035 58.200 0.027 0.000 0.978 526 S CB 2.296 65.510 63.200 0.023 0.000 1.073 526 S HN 0.928 nan 8.310 nan 0.000 0.491 527 c N 4.440 123.062 118.600 0.036 0.000 2.349 527 c HA 0.560 5.135 4.570 0.008 0.000 0.348 527 c C -0.139 173.982 174.090 0.051 0.000 1.223 527 c CA -0.482 55.874 56.329 0.045 0.000 1.746 527 c CB -1.383 41.142 42.510 0.026 0.000 2.360 527 c HN 0.661 nan 8.230 nan 0.000 0.533 528 R N 3.891 124.451 120.500 0.101 0.000 2.787 528 R HA 0.544 4.889 4.340 0.008 0.000 0.271 528 R C -0.218 176.166 176.300 0.140 0.000 0.993 528 R CA -0.532 55.622 56.100 0.090 0.000 0.993 528 R CB 1.116 31.470 30.300 0.089 0.000 1.155 528 R HN 0.627 nan 8.270 nan 0.000 0.486 529 T N 2.275 116.843 114.554 0.023 0.000 2.767 529 T HA 0.505 4.860 4.350 0.008 0.000 0.284 529 T C -0.619 174.060 174.700 -0.036 0.000 0.973 529 T CA -0.134 61.986 62.100 0.033 0.000 0.996 529 T CB 0.214 69.062 68.868 -0.034 0.000 0.927 529 T HN 0.151 nan 8.240 nan 0.000 0.456 530 F N 1.671 121.565 119.950 -0.093 0.000 2.469 530 F HA 0.586 5.118 4.527 0.008 0.000 0.332 530 F C 1.115 176.847 175.800 -0.113 0.000 1.103 530 F CA -0.777 57.165 58.000 -0.097 0.000 0.979 530 F CB 1.311 40.252 39.000 -0.099 0.000 1.137 530 F HN 0.664 nan 8.300 nan 0.000 0.463 531 G N 0.606 109.414 108.800 0.014 0.000 2.684 531 G HA2 0.166 4.131 3.960 0.008 0.000 0.255 531 G HA3 0.166 4.131 3.960 0.008 0.000 0.255 531 G C 1.114 176.005 174.900 -0.016 0.000 1.219 531 G CA -0.086 45.003 45.100 -0.019 0.000 0.901 531 G HN 1.081 nan 8.290 nan 0.000 0.548 532 c N -0.554 118.014 118.600 -0.055 0.000 2.419 532 c HA -0.056 4.519 4.570 0.008 0.000 0.281 532 c C 1.980 176.091 174.090 0.035 0.000 1.336 532 c CA 1.148 57.434 56.329 -0.072 0.000 1.770 532 c CB -0.858 41.691 42.510 0.065 0.000 1.929 532 c HN 0.710 nan 8.230 nan 0.000 0.509 533 D N 0.627 121.056 120.400 0.049 0.000 2.378 533 D HA 0.145 4.790 4.640 0.008 0.000 0.227 533 D C 1.748 178.076 176.300 0.047 0.000 1.012 533 D CA 1.081 55.111 54.000 0.049 0.000 0.905 533 D CB -0.766 40.052 40.800 0.031 0.000 0.895 533 D HN 0.938 nan 8.370 nan 0.000 0.532 534 G N 0.629 109.474 108.800 0.074 0.000 2.179 534 G HA2 -0.328 3.637 3.960 0.008 0.000 0.260 534 G HA3 -0.328 3.637 3.960 0.008 0.000 0.260 534 G C 0.232 175.296 174.900 0.274 0.000 0.977 534 G CA -0.020 45.163 45.100 0.139 0.000 0.641 534 G HN 0.462 nan 8.290 nan 0.000 0.533 535 R N 0.074 120.638 120.500 0.106 0.000 2.265 535 R HA 0.572 4.917 4.340 0.008 0.000 0.319 535 R C 0.826 176.948 176.300 -0.296 0.000 1.006 535 R CA -0.643 55.426 56.100 -0.052 0.000 0.880 535 R CB 1.058 31.297 30.300 -0.102 0.000 1.077 535 R HN 0.390 nan 8.270 nan 0.000 0.454 536 M N 3.959 123.095 119.600 -0.773 0.000 2.260 536 M HA -0.100 4.385 4.480 0.008 0.000 0.348 536 M C -0.357 175.627 176.300 -0.527 0.000 1.342 536 M CA 1.032 55.624 55.300 -1.181 0.000 1.040 536 M CB 0.352 32.149 32.600 -1.339 0.000 1.810 536 M HN 0.701 nan 8.290 nan 0.000 0.453 537 D N 2.168 122.333 120.400 -0.391 0.000 2.811 537 D HA -0.180 4.465 4.640 0.008 0.000 0.231 537 D C 1.058 177.265 176.300 -0.155 0.000 1.157 537 D CA 1.230 55.103 54.000 -0.212 0.000 0.716 537 D CB -1.225 39.468 40.800 -0.177 0.000 1.077 537 D HN 0.857 nan 8.370 nan 0.000 0.428 538 S N -0.652 114.956 115.700 -0.153 0.000 2.461 538 S HA -0.131 4.344 4.470 0.008 0.000 0.228 538 S C 0.975 175.539 174.600 -0.059 0.000 1.005 538 S CA 0.935 59.076 58.200 -0.099 0.000 0.942 538 S CB 0.075 63.224 63.200 -0.084 0.000 0.776 538 S HN 0.435 nan 8.310 nan 0.000 0.514 539 Q N -0.517 119.248 119.800 -0.058 0.000 2.478 539 Q HA -0.191 4.154 4.340 0.008 0.000 0.286 539 Q C -0.476 175.519 176.000 -0.009 0.000 1.299 539 Q CA 0.680 56.464 55.803 -0.031 0.000 0.826 539 Q CB -1.860 26.863 28.738 -0.025 0.000 1.199 539 Q HN 0.629 nan 8.270 nan 0.000 0.451 540 Q N 0.746 120.543 119.800 -0.005 0.000 2.834 540 Q HA 0.367 4.712 4.340 0.008 0.000 0.271 540 Q C -0.573 175.458 176.000 0.051 0.000 1.196 540 Q CA -0.179 55.640 55.803 0.026 0.000 1.063 540 Q CB 0.943 29.697 28.738 0.028 0.000 1.265 540 Q HN 0.262 nan 8.270 nan 0.000 0.526 541 V N 1.786 121.733 119.914 0.056 0.000 3.096 541 V HA 0.067 4.192 4.120 0.008 0.000 0.306 541 V C 0.550 176.776 176.094 0.220 0.000 1.088 541 V CA -0.267 62.086 62.300 0.087 0.000 1.129 541 V CB 0.369 32.234 31.823 0.070 0.000 1.014 541 V HN 0.623 nan 8.190 nan 0.000 0.486 542 W N 1.322 122.632 121.300 0.016 0.000 2.086 542 W HA 0.314 4.979 4.660 0.008 0.000 0.355 542 W C 0.287 176.804 176.519 -0.003 0.000 1.313 542 W CA -0.580 56.773 57.345 0.013 0.000 1.358 542 W CB 0.148 29.627 29.460 0.032 0.000 1.166 542 W HN 0.542 nan 8.180 nan 0.000 0.630 543 D N -0.217 120.239 120.400 0.093 0.000 2.332 543 D HA 0.199 4.844 4.640 0.008 0.000 0.252 543 D C 1.395 177.629 176.300 -0.110 0.000 1.050 543 D CA -0.456 53.517 54.000 -0.045 0.000 0.970 543 D CB 1.119 41.845 40.800 -0.123 0.000 1.141 543 D HN 0.363 nan 8.370 nan 0.000 0.485 544 R N 0.661 121.037 120.500 -0.206 0.000 2.357 544 R HA 0.005 4.350 4.340 0.008 0.000 0.202 544 R C 0.432 176.484 176.300 -0.413 0.000 1.047 544 R CA 0.626 56.515 56.100 -0.351 0.000 1.034 544 R CB -0.773 29.106 30.300 -0.702 0.000 0.875 544 R HN 0.239 nan 8.270 nan 0.000 0.473 545 c N 0.623 119.030 118.600 -0.321 0.000 2.906 545 c HA 0.301 4.876 4.570 0.008 0.000 0.274 545 c C 0.495 174.381 174.090 -0.340 0.000 1.257 545 c CA -0.416 55.760 56.329 -0.254 0.000 1.695 545 c CB -0.502 41.895 42.510 -0.189 0.000 1.958 545 c HN 0.633 nan 8.230 nan 0.000 0.619 546 Q N -0.753 118.742 119.800 -0.509 0.000 2.416 546 Q HA -0.176 4.169 4.340 0.008 0.000 0.235 546 Q C -0.107 175.252 176.000 -1.067 0.000 0.773 546 Q CA 0.541 55.655 55.803 -1.149 0.000 1.286 546 Q CB -1.451 26.630 28.738 -1.095 0.000 1.556 546 Q HN 0.554 nan 8.270 nan 0.000 0.650 547 V N 0.622 120.219 119.914 -0.528 0.000 2.546 547 V HA 0.190 4.315 4.120 0.008 0.000 0.284 547 V C 0.587 176.580 176.094 -0.169 0.000 1.050 547 V CA -0.459 61.667 62.300 -0.290 0.000 0.981 547 V CB 1.621 33.348 31.823 -0.160 0.000 0.990 547 V HN 0.408 nan 8.190 nan 0.000 0.474 548 c N 4.978 123.572 118.600 -0.010 0.000 2.369 548 c HA 0.629 5.204 4.570 0.008 0.000 0.358 548 c C 1.520 175.668 174.090 0.098 0.000 1.274 548 c CA 0.669 57.100 56.329 0.170 0.000 1.935 548 c CB -0.571 42.114 42.510 0.291 0.000 2.431 548 c HN 1.355 nan 8.230 nan 0.000 0.545 549 G N 4.451 113.314 108.800 0.105 0.000 2.184 549 G HA2 -0.141 3.824 3.960 0.008 0.000 0.264 549 G HA3 -0.141 3.824 3.960 0.008 0.000 0.264 549 G C 0.588 175.509 174.900 0.035 0.000 0.975 549 G CA 0.418 45.555 45.100 0.061 0.000 0.642 549 G HN 1.457 nan 8.290 nan 0.000 0.536 550 G N 0.421 109.236 108.800 0.024 0.000 2.720 550 G HA2 0.389 4.354 3.960 0.008 0.000 0.237 550 G HA3 0.389 4.354 3.960 0.008 0.000 0.237 550 G C 0.607 175.503 174.900 -0.008 0.000 1.239 550 G CA 0.715 45.809 45.100 -0.010 0.000 0.847 550 G HN 0.765 nan 8.290 nan 0.000 0.593 551 D N -1.098 119.291 120.400 -0.019 0.000 2.501 551 D HA 0.039 4.684 4.640 0.008 0.000 0.224 551 D C 0.736 177.018 176.300 -0.030 0.000 1.202 551 D CA -0.610 53.382 54.000 -0.015 0.000 0.829 551 D CB -0.160 40.636 40.800 -0.006 0.000 1.023 551 D HN 0.349 nan 8.370 nan 0.000 0.499 552 N N 0.139 118.805 118.700 -0.056 0.000 2.828 552 N HA -0.210 4.535 4.740 0.008 0.000 0.248 552 N C 1.004 176.481 175.510 -0.056 0.000 1.044 552 N CA 1.232 54.228 53.050 -0.090 0.000 0.851 552 N CB -1.649 36.781 38.487 -0.095 0.000 1.136 552 N HN 0.495 nan 8.380 nan 0.000 0.572 553 S N -1.439 114.240 115.700 -0.034 0.000 2.501 553 S HA -0.015 4.460 4.470 0.008 0.000 0.220 553 S C 1.762 176.355 174.600 -0.011 0.000 0.997 553 S CA 1.165 59.357 58.200 -0.014 0.000 0.919 553 S CB -0.210 62.985 63.200 -0.008 0.000 0.778 553 S HN 0.402 nan 8.310 nan 0.000 0.523 554 T N -0.022 114.516 114.554 -0.027 0.000 3.085 554 T HA 0.164 4.519 4.350 0.008 0.000 0.263 554 T C 1.006 175.702 174.700 -0.006 0.000 1.127 554 T CA 0.279 62.366 62.100 -0.022 0.000 1.103 554 T CB -1.278 67.565 68.868 -0.042 0.000 0.921 554 T HN 0.778 nan 8.240 nan 0.000 0.510 555 c N 1.043 119.646 118.600 0.004 0.000 3.090 555 c HA 0.897 5.472 4.570 0.008 0.000 0.305 555 c C -0.412 173.757 174.090 0.131 0.000 1.292 555 c CA -1.047 55.320 56.329 0.062 0.000 1.482 555 c CB 1.690 44.243 42.510 0.072 0.000 1.897 555 c HN 0.402 nan 8.230 nan 0.000 0.469 556 S N 1.362 117.161 115.700 0.164 0.000 2.532 556 S HA 0.875 5.350 4.470 0.008 0.000 0.301 556 S C -2.880 171.802 174.600 0.137 0.000 1.083 556 S CA -1.083 57.211 58.200 0.157 0.000 1.025 556 S CB 1.538 64.773 63.200 0.057 0.000 1.056 556 S HN 0.926 nan 8.310 nan 0.000 0.494 557 P HA 0.385 nan 4.420 nan 0.000 0.274 557 P C -1.068 175.958 177.300 -0.457 0.000 1.237 557 P CA -0.561 62.228 63.100 -0.518 0.000 0.793 557 P CB 0.517 31.927 31.700 -0.483 0.000 0.977 558 R N 1.343 121.420 120.500 -0.705 0.000 2.673 558 R HA 0.415 4.760 4.340 0.008 0.000 0.281 558 R C -0.000 175.980 176.300 -0.533 0.000 0.991 558 R CA -0.712 54.999 56.100 -0.648 0.000 0.896 558 R CB 2.827 32.489 30.300 -1.062 0.000 1.201 558 R HN 0.631 nan 8.270 nan 0.000 0.457 559 K N 0.036 120.274 120.400 -0.270 0.000 2.435 559 K HA 0.859 5.184 4.320 0.008 0.000 0.251 559 K C -0.539 175.936 176.600 -0.208 0.000 0.954 559 K CA -0.939 55.231 56.287 -0.195 0.000 0.820 559 K CB 2.831 35.227 32.500 -0.174 0.000 1.292 559 K HN 0.619 nan 8.250 nan 0.000 0.436 560 G N 0.063 108.522 108.800 -0.569 0.000 2.559 560 G HA2 0.543 4.508 3.960 0.008 0.000 0.291 560 G HA3 0.543 4.508 3.960 0.008 0.000 0.291 560 G C -1.581 172.597 174.900 -1.203 0.000 1.424 560 G CA -0.678 43.928 45.100 -0.824 0.000 0.786 560 G HN 0.874 nan 8.290 nan 0.000 0.485 561 S N -1.402 113.949 115.700 -0.582 0.000 2.638 561 S HA 0.862 5.337 4.470 0.008 0.000 0.274 561 S C -1.613 173.093 174.600 0.176 0.000 1.157 561 S CA -0.893 57.177 58.200 -0.217 0.000 0.826 561 S CB 2.299 65.429 63.200 -0.117 0.000 1.139 561 S HN 1.474 nan 8.310 nan 0.000 0.474 562 F N 0.885 120.807 119.950 -0.048 0.000 2.615 562 F HA 0.582 5.113 4.527 0.007 0.000 0.312 562 F C 0.120 175.863 175.800 -0.096 0.000 1.119 562 F CA -0.173 57.785 58.000 -0.069 0.000 0.979 562 F CB 2.266 41.126 39.000 -0.233 0.000 1.266 562 F HN 0.931 nan 8.300 nan 0.000 0.444 563 T N 1.712 115.928 114.554 -0.563 0.000 3.399 563 T HA 0.717 5.072 4.350 0.008 0.000 0.305 563 T C 0.031 174.439 174.700 -0.488 0.000 0.983 563 T CA 0.357 62.241 62.100 -0.360 0.000 0.967 563 T CB 0.164 68.914 68.868 -0.197 0.000 1.186 563 T HN 0.662 nan 8.240 nan 0.000 0.504 564 A N 0.944 123.160 122.820 -1.006 0.000 3.754 564 A HA 1.074 5.399 4.320 0.008 0.000 0.177 564 A C 0.938 178.442 177.584 -0.134 0.000 1.197 564 A CA -0.212 51.468 52.037 -0.595 0.000 1.373 564 A CB 0.257 18.874 19.000 -0.639 0.000 1.583 564 A HN 1.694 nan 8.150 nan 0.000 0.668 565 G N -1.626 107.247 108.800 0.122 0.000 2.592 565 G HA2 0.173 4.138 3.960 0.008 0.000 0.684 565 G HA3 0.173 4.138 3.960 0.008 0.000 0.684 565 G C -0.895 174.048 174.900 0.070 0.000 1.291 565 G CA -0.305 44.946 45.100 0.252 0.000 0.891 565 G HN 0.770 nan 8.290 nan 0.000 0.544 566 R N -0.318 120.193 120.500 0.020 0.000 2.750 566 R HA 0.719 5.064 4.340 0.008 0.000 0.281 566 R C 0.501 176.717 176.300 -0.140 0.000 0.972 566 R CA -0.251 55.829 56.100 -0.033 0.000 0.912 566 R CB 2.001 32.302 30.300 0.002 0.000 1.187 566 R HN 1.364 nan 8.270 nan 0.000 0.464 567 A N 2.065 124.807 122.820 -0.130 0.000 2.540 567 A HA 0.077 4.402 4.320 0.008 0.000 0.239 567 A C 0.483 177.929 177.584 -0.231 0.000 1.061 567 A CA 0.121 52.031 52.037 -0.211 0.000 0.758 567 A CB 0.154 19.096 19.000 -0.097 0.000 0.991 567 A HN 0.846 nan 8.150 nan 0.000 0.502 568 R N -0.163 120.102 120.500 -0.391 0.000 3.863 568 R HA -0.155 4.190 4.340 0.008 0.000 0.313 568 R C -0.400 175.880 176.300 -0.034 0.000 1.202 568 R CA 1.827 57.828 56.100 -0.165 0.000 0.852 568 R CB -1.986 28.295 30.300 -0.031 0.000 1.292 568 R HN 0.955 nan 8.270 nan 0.000 0.519 569 E N -1.035 119.048 120.200 -0.195 0.000 2.408 569 E HA 0.374 4.729 4.350 0.008 0.000 0.275 569 E C -1.153 175.421 176.600 -0.044 0.000 0.935 569 E CA -0.760 55.630 56.400 -0.017 0.000 0.775 569 E CB 1.404 31.111 29.700 0.013 0.000 1.277 569 E HN 0.027 nan 8.360 nan 0.000 0.455 570 Y N 0.738 121.130 120.300 0.154 0.000 2.385 570 Y HA 0.300 4.854 4.550 0.008 0.000 0.341 570 Y C -0.334 175.621 175.900 0.093 0.000 0.965 570 Y CA -0.624 57.563 58.100 0.145 0.000 1.180 570 Y CB 1.145 39.703 38.460 0.164 0.000 1.139 570 Y HN 0.149 nan 8.280 nan 0.000 0.502 571 V N 3.736 123.776 119.914 0.211 0.000 2.394 571 V HA 0.228 4.353 4.120 0.008 0.000 0.282 571 V C 0.178 176.308 176.094 0.060 0.000 1.031 571 V CA -0.847 61.534 62.300 0.135 0.000 0.881 571 V CB 1.587 33.506 31.823 0.161 0.000 0.982 571 V HN 0.719 nan 8.190 nan 0.000 0.451 572 T N 6.144 120.680 114.554 -0.030 0.000 2.870 572 T HA 0.236 4.591 4.350 0.008 0.000 0.300 572 T C 0.572 175.123 174.700 -0.248 0.000 0.989 572 T CA 0.341 62.325 62.100 -0.192 0.000 1.139 572 T CB 0.096 68.852 68.868 -0.186 0.000 0.920 572 T HN 0.706 nan 8.240 nan 0.000 0.537 573 F N 2.174 121.857 119.950 -0.444 0.000 2.831 573 F HA 0.640 5.171 4.527 0.007 0.000 0.334 573 F C -0.518 174.993 175.800 -0.480 0.000 1.071 573 F CA -0.808 56.823 58.000 -0.614 0.000 1.172 573 F CB 0.407 38.674 39.000 -1.221 0.000 1.054 573 F HN 0.342 nan 8.300 nan 0.000 0.572 574 L N 1.397 122.080 121.223 -0.901 0.000 2.543 574 L HA 0.610 4.955 4.340 0.008 0.000 0.265 574 L C -1.258 175.236 176.870 -0.628 0.000 0.945 574 L CA -0.212 54.157 54.840 -0.784 0.000 0.869 574 L CB 2.195 43.613 42.059 -1.069 0.000 1.294 574 L HN 0.076 nan 8.230 nan 0.000 0.405 575 T N 4.337 118.620 114.554 -0.452 0.000 2.801 575 T HA 0.439 4.794 4.350 0.008 0.000 0.306 575 T C -0.391 174.105 174.700 -0.341 0.000 1.020 575 T CA -0.330 61.559 62.100 -0.351 0.000 0.948 575 T CB 0.965 69.686 68.868 -0.246 0.000 0.962 575 T HN 0.306 nan 8.240 nan 0.000 0.465 576 V N 5.579 125.295 119.914 -0.331 0.000 2.356 576 V HA 0.238 4.363 4.120 0.008 0.000 0.258 576 V C 1.289 177.272 176.094 -0.184 0.000 1.065 576 V CA -0.613 61.519 62.300 -0.280 0.000 0.935 576 V CB -0.206 31.467 31.823 -0.249 0.000 1.061 576 V HN 1.032 nan 8.190 nan 0.000 0.484 577 T N 3.428 117.891 114.554 -0.152 0.000 2.788 577 T HA 0.335 4.690 4.350 0.008 0.000 0.280 577 T C -1.642 173.019 174.700 -0.065 0.000 0.984 577 T CA -1.792 60.250 62.100 -0.097 0.000 0.972 577 T CB 1.321 70.144 68.868 -0.075 0.000 1.039 577 T HN 0.344 nan 8.240 nan 0.000 0.530 578 P HA 0.011 nan 4.420 nan 0.000 0.220 578 P C 1.046 178.332 177.300 -0.024 0.000 1.148 578 P CA 0.652 63.735 63.100 -0.028 0.000 0.803 578 P CB -0.009 31.677 31.700 -0.023 0.000 0.782 579 N N -0.856 117.832 118.700 -0.021 0.000 2.449 579 N HA 0.052 4.797 4.740 0.008 0.000 0.191 579 N C 0.088 175.612 175.510 0.023 0.000 1.161 579 N CA 0.411 53.456 53.050 -0.009 0.000 0.863 579 N CB -0.238 38.248 38.487 -0.002 0.000 0.980 579 N HN 0.239 nan 8.380 nan 0.000 0.458 580 L N 0.709 121.945 121.223 0.022 0.000 2.282 580 L HA 0.357 4.702 4.340 0.008 0.000 0.288 580 L C 0.535 177.461 176.870 0.093 0.000 1.033 580 L CA -0.493 54.397 54.840 0.083 0.000 0.807 580 L CB 1.439 43.490 42.059 -0.013 0.000 1.209 580 L HN -0.024 nan 8.230 nan 0.000 0.423 581 T N -2.043 112.621 114.554 0.185 0.000 2.930 581 T HA 0.396 4.751 4.350 0.008 0.000 0.290 581 T C 0.354 175.240 174.700 0.309 0.000 1.052 581 T CA -0.782 61.415 62.100 0.161 0.000 1.017 581 T CB 1.670 70.562 68.868 0.040 0.000 1.137 581 T HN 0.472 nan 8.240 nan 0.000 0.511 582 S N -0.302 115.529 115.700 0.218 0.000 3.559 582 S HA -0.113 4.362 4.470 0.008 0.000 0.369 582 S C 0.356 175.118 174.600 0.270 0.000 0.987 582 S CA 0.291 58.643 58.200 0.252 0.000 1.187 582 S CB -2.034 61.406 63.200 0.400 0.000 0.914 582 S HN 0.865 nan 8.310 nan 0.000 0.480 583 V N 1.866 121.876 119.914 0.159 0.000 2.572 583 V HA 0.343 4.468 4.120 0.008 0.000 0.291 583 V C -0.079 176.092 176.094 0.129 0.000 1.039 583 V CA 0.137 62.530 62.300 0.156 0.000 1.055 583 V CB 0.472 32.317 31.823 0.035 0.000 0.969 583 V HN 0.500 nan 8.190 nan 0.000 0.482 584 Y N 6.094 126.451 120.300 0.094 0.000 2.354 584 Y HA 0.720 5.276 4.550 0.009 0.000 0.330 584 Y C -0.716 175.280 175.900 0.160 0.000 1.011 584 Y CA -0.908 57.235 58.100 0.073 0.000 1.099 584 Y CB 1.381 39.879 38.460 0.064 0.000 1.179 584 Y HN 0.551 nan 8.280 nan 0.000 0.442 585 I N 5.426 125.644 120.570 -0.586 0.000 2.608 585 I HA 0.888 5.063 4.170 0.008 0.000 0.295 585 I C -0.818 174.991 176.117 -0.513 0.000 1.049 585 I CA -1.152 59.982 61.300 -0.276 0.000 1.063 585 I CB 2.163 40.168 38.000 0.009 0.000 1.248 585 I HN 0.754 nan 8.210 nan 0.000 0.424 586 A N 3.784 126.477 122.820 -0.210 0.000 2.520 586 A HA 0.686 5.011 4.320 0.008 0.000 0.298 586 A C -1.486 175.964 177.584 -0.224 0.000 1.051 586 A CA -0.583 51.314 52.037 -0.234 0.000 0.690 586 A CB 1.766 20.664 19.000 -0.169 0.000 1.281 586 A HN 0.656 nan 8.150 nan 0.000 0.402 587 N N 0.585 119.157 118.700 -0.214 0.000 2.443 587 N HA 0.310 5.055 4.740 0.008 0.000 0.269 587 N C 0.108 175.502 175.510 -0.193 0.000 0.985 587 N CA -0.426 52.542 53.050 -0.137 0.000 0.921 587 N CB 0.642 39.146 38.487 0.029 0.000 1.195 587 N HN 0.627 nan 8.380 nan 0.000 0.492 588 H N 2.641 121.757 119.070 0.076 0.000 2.548 588 H HA 0.208 4.769 4.556 0.008 0.000 0.265 588 H C -0.013 175.356 175.328 0.067 0.000 0.969 588 H CA 0.534 56.623 56.048 0.068 0.000 1.155 588 H CB 0.812 30.609 29.762 0.059 0.000 1.394 588 H HN 0.378 nan 8.280 nan 0.000 0.570 589 R N 1.538 122.130 120.500 0.153 0.000 2.835 589 R HA 0.150 4.495 4.340 0.008 0.000 0.290 589 R C -2.165 174.208 176.300 0.121 0.000 1.410 589 R CA -1.220 54.963 56.100 0.138 0.000 1.590 589 R CB 0.934 31.321 30.300 0.146 0.000 1.288 589 R HN 0.144 nan 8.270 nan 0.000 0.637 590 P HA -0.039 nan 4.420 nan 0.000 0.253 590 P C 0.941 178.259 177.300 0.031 0.000 1.281 590 P CA 0.379 63.534 63.100 0.091 0.000 0.792 590 P CB 0.339 32.091 31.700 0.086 0.000 1.193 591 L N -1.435 119.768 121.223 -0.034 0.000 2.027 591 L HA -0.040 4.305 4.340 0.008 0.000 0.206 591 L C 1.639 178.204 176.870 -0.508 0.000 1.074 591 L CA 1.659 56.314 54.840 -0.307 0.000 0.745 591 L CB -0.507 41.291 42.059 -0.435 0.000 0.898 591 L HN -0.061 nan 8.230 nan 0.000 0.433 592 F N -1.254 118.751 119.950 0.093 0.000 2.654 592 F HA 0.159 4.690 4.527 0.008 0.000 0.303 592 F C 0.735 176.560 175.800 0.042 0.000 1.099 592 F CA -0.385 57.659 58.000 0.073 0.000 1.270 592 F CB 0.297 39.362 39.000 0.108 0.000 1.024 592 F HN -0.038 nan 8.300 nan 0.000 0.548 593 T N -2.070 112.597 114.554 0.188 0.000 2.883 593 T HA 0.571 4.926 4.350 0.008 0.000 0.301 593 T C -1.169 173.659 174.700 0.213 0.000 1.158 593 T CA -0.619 61.561 62.100 0.133 0.000 1.007 593 T CB 2.587 71.510 68.868 0.091 0.000 1.186 593 T HN 0.286 nan 8.240 nan 0.000 0.499 594 H N 0.465 119.654 119.070 0.199 0.000 3.064 594 H HA 0.549 5.110 4.556 0.008 0.000 0.352 594 H C -1.654 173.826 175.328 0.252 0.000 1.260 594 H CA -1.109 55.060 56.048 0.202 0.000 1.160 594 H CB 0.978 30.839 29.762 0.166 0.000 1.879 594 H HN 0.623 nan 8.280 nan 0.000 0.544 595 L N 1.339 122.794 121.223 0.387 0.000 2.456 595 L HA 0.707 5.052 4.340 0.008 0.000 0.257 595 L C 0.400 177.430 176.870 0.266 0.000 1.162 595 L CA -0.533 54.493 54.840 0.311 0.000 0.808 595 L CB 1.184 43.423 42.059 0.300 0.000 1.136 595 L HN 0.854 nan 8.230 nan 0.000 0.466 596 A N 1.105 124.022 122.820 0.161 0.000 2.549 596 A HA 0.760 5.085 4.320 0.008 0.000 0.297 596 A C -1.435 176.111 177.584 -0.063 0.000 1.061 596 A CA -0.449 51.607 52.037 0.031 0.000 0.690 596 A CB 1.960 20.951 19.000 -0.015 0.000 1.287 596 A HN 0.314 nan 8.150 nan 0.000 0.402 597 V N 1.736 121.581 119.914 -0.115 0.000 2.443 597 V HA 0.561 4.686 4.120 0.008 0.000 0.293 597 V C -0.050 175.866 176.094 -0.297 0.000 1.021 597 V CA -0.441 61.736 62.300 -0.204 0.000 0.848 597 V CB 1.480 33.187 31.823 -0.193 0.000 0.998 597 V HN 0.861 nan 8.190 nan 0.000 0.424 598 R N 5.190 125.424 120.500 -0.443 0.000 2.320 598 R HA 0.615 4.960 4.340 0.008 0.000 0.319 598 R C -1.094 174.947 176.300 -0.430 0.000 0.969 598 R CA -0.492 55.213 56.100 -0.658 0.000 0.857 598 R CB 0.918 30.586 30.300 -1.054 0.000 1.160 598 R HN 0.697 nan 8.270 nan 0.000 0.491 599 I N 3.507 123.865 120.570 -0.353 0.000 2.342 599 I HA 0.195 4.370 4.170 0.008 0.000 0.291 599 I C 1.163 177.157 176.117 -0.205 0.000 1.010 599 I CA -0.089 61.071 61.300 -0.233 0.000 1.308 599 I CB 1.728 39.635 38.000 -0.155 0.000 1.400 599 I HN 0.964 nan 8.210 nan 0.000 0.488 600 G N 4.644 113.344 108.800 -0.167 0.000 2.361 600 G HA2 -0.203 3.762 3.960 0.008 0.000 0.294 600 G HA3 -0.203 3.762 3.960 0.008 0.000 0.294 600 G C 1.014 175.820 174.900 -0.157 0.000 1.004 600 G CA 0.769 45.788 45.100 -0.135 0.000 0.870 600 G HN 1.461 nan 8.290 nan 0.000 0.510 601 G N -1.478 107.187 108.800 -0.224 0.000 2.176 601 G HA2 -0.224 3.741 3.960 0.008 0.000 0.253 601 G HA3 -0.224 3.741 3.960 0.008 0.000 0.253 601 G C 0.376 175.105 174.900 -0.285 0.000 0.979 601 G CA 1.099 46.055 45.100 -0.239 0.000 0.641 601 G HN 1.506 nan 8.290 nan 0.000 0.530 602 R N -0.296 120.027 120.500 -0.295 0.000 2.514 602 R HA 0.648 4.993 4.340 0.008 0.000 0.301 602 R C -0.574 175.491 176.300 -0.392 0.000 0.962 602 R CA -0.837 55.103 56.100 -0.266 0.000 0.882 602 R CB 0.584 30.781 30.300 -0.173 0.000 1.143 602 R HN 0.116 nan 8.270 nan 0.000 0.452 603 Y N 3.362 123.517 120.300 -0.242 0.000 2.335 603 Y HA 0.101 4.655 4.550 0.008 0.000 0.331 603 Y C 1.230 176.927 175.900 -0.338 0.000 1.094 603 Y CA -0.018 57.904 58.100 -0.295 0.000 1.253 603 Y CB 1.776 40.058 38.460 -0.295 0.000 1.203 603 Y HN 0.514 nan 8.280 nan 0.000 0.508 604 V N 0.213 119.967 119.914 -0.265 0.000 3.556 604 V HA 0.366 4.491 4.120 0.008 0.000 0.287 604 V C -0.304 175.644 176.094 -0.244 0.000 1.422 604 V CA -0.175 61.877 62.300 -0.413 0.000 1.038 604 V CB 0.143 31.444 31.823 -0.871 0.000 0.850 604 V HN 0.373 nan 8.190 nan 0.000 0.437 605 V N 1.405 121.200 119.914 -0.199 0.000 2.610 605 V HA 0.865 4.990 4.120 0.008 0.000 0.298 605 V C 0.469 176.426 176.094 -0.228 0.000 1.067 605 V CA -0.075 62.068 62.300 -0.262 0.000 0.894 605 V CB 0.457 32.042 31.823 -0.397 0.000 1.015 605 V HN 1.256 nan 8.190 nan 0.000 0.432 606 A N 4.015 126.690 122.820 -0.241 0.000 5.953 606 A HA 0.285 4.610 4.320 0.008 0.000 0.267 606 A C 1.495 178.811 177.584 -0.446 0.000 2.116 606 A CA 1.180 53.072 52.037 -0.242 0.000 0.711 606 A CB -1.589 17.373 19.000 -0.063 0.000 1.100 606 A HN 2.710 nan 8.150 nan 0.000 0.364 607 G N -2.969 105.366 108.800 -0.775 0.000 2.231 607 G HA2 -0.083 3.882 3.960 0.008 0.000 0.206 607 G HA3 -0.083 3.882 3.960 0.008 0.000 0.206 607 G C 0.292 174.779 174.900 -0.689 0.000 0.996 607 G CA 1.096 45.235 45.100 -1.601 0.000 0.645 607 G HN 1.363 nan 8.290 nan 0.000 0.498 608 K N 0.273 120.507 120.400 -0.278 0.000 2.726 608 K HA 0.586 4.911 4.320 0.008 0.000 0.209 608 K C 1.253 177.777 176.600 -0.126 0.000 1.082 608 K CA -0.191 56.003 56.287 -0.154 0.000 1.081 608 K CB -0.003 32.402 32.500 -0.158 0.000 0.830 608 K HN 0.370 nan 8.250 nan 0.000 0.470 609 M N -0.117 119.443 119.600 -0.067 0.000 2.762 609 M HA -0.232 4.253 4.480 0.008 0.000 0.190 609 M C -0.129 175.879 176.300 -0.486 0.000 0.586 609 M CA 0.792 55.702 55.300 -0.651 0.000 0.620 609 M CB -1.654 30.612 32.600 -0.557 0.000 2.269 609 M HN 0.169 nan 8.290 nan 0.000 0.563 610 S N 0.121 115.609 115.700 -0.354 0.000 2.557 610 S HA 0.688 5.163 4.470 0.008 0.000 0.291 610 S C -0.351 173.754 174.600 -0.826 0.000 1.116 610 S CA -0.953 56.974 58.200 -0.455 0.000 0.992 610 S CB 1.792 64.838 63.200 -0.256 0.000 1.028 610 S HN 0.338 nan 8.310 nan 0.000 0.484 611 I N 3.983 124.021 120.570 -0.886 0.000 2.932 611 I HA 0.100 4.275 4.170 0.008 0.000 0.295 611 I C 0.485 176.427 176.117 -0.291 0.000 1.227 611 I CA 0.528 61.433 61.300 -0.658 0.000 1.429 611 I CB 0.822 38.710 38.000 -0.187 0.000 1.339 611 I HN 0.672 nan 8.210 nan 0.000 0.589 612 S N 7.649 123.266 115.700 -0.138 0.000 2.617 612 S HA 0.608 5.083 4.470 0.008 0.000 0.283 612 S C -2.241 172.463 174.600 0.173 0.000 1.189 612 S CA -1.431 56.743 58.200 -0.043 0.000 1.036 612 S CB 1.295 64.386 63.200 -0.181 0.000 1.014 612 S HN 0.538 nan 8.310 nan 0.000 0.522 613 P HA 0.221 nan 4.420 nan 0.000 0.279 613 P C -0.831 176.603 177.300 0.224 0.000 1.282 613 P CA -0.691 62.487 63.100 0.129 0.000 0.788 613 P CB 0.310 32.048 31.700 0.063 0.000 1.139 614 N N -0.273 118.508 118.700 0.135 0.000 2.458 614 N HA 0.138 4.883 4.740 0.008 0.000 0.258 614 N C 0.307 175.924 175.510 0.178 0.000 1.219 614 N CA 0.824 53.954 53.050 0.134 0.000 0.902 614 N CB -0.098 38.418 38.487 0.049 0.000 1.076 614 N HN 0.429 nan 8.380 nan 0.000 0.455 615 T N -0.250 114.450 114.554 0.245 0.000 2.923 615 T HA 0.470 4.825 4.350 0.008 0.000 0.311 615 T C -1.325 173.490 174.700 0.193 0.000 1.183 615 T CA -0.565 61.648 62.100 0.188 0.000 1.020 615 T CB 0.953 69.916 68.868 0.158 0.000 1.165 615 T HN 0.283 nan 8.240 nan 0.000 0.482 616 T N 4.194 118.843 114.554 0.159 0.000 2.963 616 T HA 0.348 4.703 4.350 0.008 0.000 0.328 616 T C -1.603 173.196 174.700 0.165 0.000 1.048 616 T CA -0.369 61.827 62.100 0.160 0.000 1.033 616 T CB 0.031 68.968 68.868 0.114 0.000 1.010 616 T HN 0.558 nan 8.240 nan 0.000 0.469 617 Y N 5.222 125.555 120.300 0.054 0.000 2.320 617 Y HA 0.423 4.979 4.550 0.009 0.000 0.334 617 Y C -2.208 173.711 175.900 0.032 0.000 1.055 617 Y CA -2.303 55.814 58.100 0.029 0.000 1.143 617 Y CB 1.790 40.255 38.460 0.009 0.000 1.193 617 Y HN 0.334 nan 8.280 nan 0.000 0.477 618 P HA 0.014 nan 4.420 nan 0.000 0.221 618 P C -0.763 176.425 177.300 -0.186 0.000 1.155 618 P CA 1.240 63.931 63.100 -0.680 0.000 0.812 618 P CB 0.417 31.730 31.700 -0.645 0.000 0.801 619 S N -2.933 112.694 115.700 -0.122 0.000 2.655 619 S HA 0.260 4.735 4.470 0.008 0.000 0.266 619 S C 0.091 174.672 174.600 -0.031 0.000 1.149 619 S CA -0.728 57.440 58.200 -0.053 0.000 0.818 619 S CB -0.070 63.089 63.200 -0.069 0.000 1.130 619 S HN -0.142 nan 8.310 nan 0.000 0.476 620 L N 0.668 121.873 121.223 -0.029 0.000 2.610 620 L HA 0.279 4.624 4.340 0.008 0.000 0.232 620 L C 1.246 178.083 176.870 -0.055 0.000 1.149 620 L CA 0.445 55.268 54.840 -0.028 0.000 0.872 620 L CB -0.529 41.507 42.059 -0.037 0.000 0.992 620 L HN 0.584 nan 8.230 nan 0.000 0.447 621 L N -1.643 119.540 121.223 -0.066 0.000 2.609 621 L HA 0.139 4.484 4.340 0.008 0.000 0.230 621 L C 0.647 177.471 176.870 -0.076 0.000 1.087 621 L CA -0.197 54.595 54.840 -0.079 0.000 0.874 621 L CB 0.196 42.201 42.059 -0.091 0.000 1.114 621 L HN 0.099 nan 8.230 nan 0.000 0.488 622 E N 1.145 121.301 120.200 -0.072 0.000 2.442 622 E HA -0.074 4.281 4.350 0.008 0.000 0.262 622 E C 0.248 176.818 176.600 -0.049 0.000 1.004 622 E CA 0.138 56.495 56.400 -0.072 0.000 0.928 622 E CB 0.612 30.255 29.700 -0.095 0.000 0.937 622 E HN 0.071 nan 8.360 nan 0.000 0.446 623 D N 1.186 121.554 120.400 -0.054 0.000 2.219 623 D HA -0.029 4.616 4.640 0.008 0.000 0.205 623 D C 0.774 177.085 176.300 0.018 0.000 0.970 623 D CA 1.020 54.989 54.000 -0.051 0.000 0.851 623 D CB 0.159 40.917 40.800 -0.071 0.000 0.943 623 D HN 0.444 nan 8.370 nan 0.000 0.488 624 G N 0.130 108.952 108.800 0.036 0.000 2.544 624 G HA2 0.620 4.585 3.960 0.008 0.000 0.313 624 G HA3 0.620 4.585 3.960 0.008 0.000 0.313 624 G C -0.565 174.378 174.900 0.072 0.000 1.316 624 G CA -0.838 44.319 45.100 0.095 0.000 0.944 624 G HN 0.104 nan 8.290 nan 0.000 0.489 625 R N 0.287 120.874 120.500 0.145 0.000 2.663 625 R HA 0.616 4.961 4.340 0.008 0.000 0.267 625 R C -2.017 174.397 176.300 0.189 0.000 1.038 625 R CA -0.897 55.284 56.100 0.136 0.000 0.886 625 R CB 1.602 31.976 30.300 0.123 0.000 1.249 625 R HN 0.256 nan 8.270 nan 0.000 0.463 626 V N 1.765 121.791 119.914 0.185 0.000 2.370 626 V HA 0.287 4.412 4.120 0.008 0.000 0.279 626 V C -0.220 175.990 176.094 0.194 0.000 1.029 626 V CA -0.434 61.962 62.300 0.161 0.000 0.870 626 V CB 1.349 33.263 31.823 0.151 0.000 0.984 626 V HN 0.698 nan 8.190 nan 0.000 0.451 627 E N 4.117 124.428 120.200 0.184 0.000 2.092 627 E HA 0.304 4.659 4.350 0.008 0.000 0.271 627 E C -1.540 175.179 176.600 0.199 0.000 0.919 627 E CA -0.554 55.977 56.400 0.218 0.000 0.760 627 E CB 1.848 31.728 29.700 0.300 0.000 1.106 627 E HN 0.650 nan 8.360 nan 0.000 0.408 628 Y N 4.330 124.673 120.300 0.071 0.000 2.331 628 Y HA 0.361 4.916 4.550 0.009 0.000 0.338 628 Y C -0.833 175.100 175.900 0.054 0.000 0.976 628 Y CA -0.721 57.405 58.100 0.044 0.000 1.137 628 Y CB 0.640 39.121 38.460 0.035 0.000 1.172 628 Y HN 0.345 nan 8.280 nan 0.000 0.478 629 R N 4.534 124.741 120.500 -0.489 0.000 2.744 629 R HA 0.678 5.023 4.340 0.008 0.000 0.279 629 R C -1.796 174.183 176.300 -0.535 0.000 0.977 629 R CA -1.155 54.713 56.100 -0.387 0.000 0.906 629 R CB 2.100 32.330 30.300 -0.118 0.000 1.197 629 R HN 0.517 nan 8.270 nan 0.000 0.463 630 V N 1.578 121.286 119.914 -0.343 0.000 2.443 630 V HA 0.477 4.602 4.120 0.008 0.000 0.293 630 V C 0.061 176.099 176.094 -0.093 0.000 1.021 630 V CA -1.085 61.078 62.300 -0.228 0.000 0.848 630 V CB 1.587 33.310 31.823 -0.167 0.000 0.998 630 V HN 0.889 nan 8.190 nan 0.000 0.424 631 A N 6.324 129.111 122.820 -0.054 0.000 2.401 631 A HA 0.799 5.123 4.320 0.008 0.000 0.259 631 A C -0.354 177.229 177.584 -0.003 0.000 1.103 631 A CA -0.123 51.907 52.037 -0.012 0.000 0.789 631 A CB 0.293 19.302 19.000 0.014 0.000 1.035 631 A HN 0.808 nan 8.150 nan 0.000 0.491 632 L N 1.082 122.307 121.223 0.004 0.000 2.298 632 L HA 0.635 4.980 4.340 0.008 0.000 0.268 632 L C 0.997 177.875 176.870 0.013 0.000 1.010 632 L CA -0.856 53.988 54.840 0.006 0.000 0.812 632 L CB 1.918 43.980 42.059 0.004 0.000 1.331 632 L HN 0.874 nan 8.230 nan 0.000 0.450 633 T N -4.178 110.383 114.554 0.012 0.000 2.893 633 T HA 0.268 4.623 4.350 0.008 0.000 0.279 633 T C 0.834 175.542 174.700 0.013 0.000 0.991 633 T CA -0.764 61.345 62.100 0.015 0.000 0.950 633 T CB 1.136 70.012 68.868 0.014 0.000 1.223 633 T HN 0.592 nan 8.240 nan 0.000 0.585 634 E N 1.159 121.368 120.200 0.015 0.000 2.048 634 E HA -0.171 4.184 4.350 0.008 0.000 0.202 634 E C 0.251 176.858 176.600 0.011 0.000 1.021 634 E CA 1.811 58.219 56.400 0.014 0.000 0.825 634 E CB -0.481 29.228 29.700 0.014 0.000 0.756 634 E HN 0.815 nan 8.360 nan 0.000 0.454 635 D N 0.285 120.691 120.400 0.010 0.000 2.339 635 D HA 0.050 4.694 4.640 0.008 0.000 0.245 635 D C 0.299 176.602 176.300 0.005 0.000 1.115 635 D CA -0.320 53.684 54.000 0.008 0.000 0.917 635 D CB 0.446 41.250 40.800 0.007 0.000 1.192 635 D HN -0.224 nan 8.370 nan 0.000 0.428 636 R N 1.024 121.527 120.500 0.004 0.000 4.980 636 R HA 0.191 4.536 4.340 0.008 0.000 0.190 636 R C -0.445 175.853 176.300 -0.004 0.000 2.095 636 R CA -0.080 56.021 56.100 0.002 0.000 1.717 636 R CB -1.501 28.801 30.300 0.002 0.000 1.337 636 R HN 0.451 nan 8.270 nan 0.000 0.820 637 L N 1.225 122.445 121.223 -0.005 0.000 2.343 637 L HA 0.409 4.754 4.340 0.008 0.000 0.275 637 L C -2.026 174.838 176.870 -0.010 0.000 1.056 637 L CA -2.413 52.419 54.840 -0.014 0.000 0.804 637 L CB 1.226 43.274 42.059 -0.018 0.000 1.203 637 L HN -0.136 nan 8.230 nan 0.000 0.440 638 P HA 0.054 nan 4.420 nan 0.000 0.263 638 P C -0.218 177.086 177.300 0.007 0.000 1.195 638 P CA 0.257 63.356 63.100 -0.002 0.000 0.762 638 P CB 0.729 32.430 31.700 0.002 0.000 0.799 639 R N 3.107 123.616 120.500 0.016 0.000 2.194 639 R HA 0.316 4.661 4.340 0.008 0.000 0.194 639 R C -0.342 175.988 176.300 0.050 0.000 0.985 639 R CA 0.323 56.443 56.100 0.034 0.000 1.104 639 R CB 0.285 30.605 30.300 0.034 0.000 1.092 639 R HN 0.363 nan 8.270 nan 0.000 0.555 640 L N 0.918 122.159 121.223 0.029 0.000 2.545 640 L HA 0.411 4.756 4.340 0.008 0.000 0.258 640 L C -2.008 174.843 176.870 -0.032 0.000 0.942 640 L CA -0.440 54.413 54.840 0.020 0.000 0.855 640 L CB 2.331 44.423 42.059 0.056 0.000 1.374 640 L HN -0.013 nan 8.230 nan 0.000 0.411 641 E N 3.046 123.217 120.200 -0.047 0.000 2.166 641 E HA 0.595 4.950 4.350 0.008 0.000 0.275 641 E C -1.276 175.261 176.600 -0.105 0.000 0.941 641 E CA -0.579 55.775 56.400 -0.077 0.000 0.784 641 E CB 1.793 31.541 29.700 0.081 0.000 1.115 641 E HN 0.558 nan 8.360 nan 0.000 0.399 642 E N 2.553 122.655 120.200 -0.164 0.000 2.292 642 E HA 0.452 4.807 4.350 0.008 0.000 0.272 642 E C -0.972 175.555 176.600 -0.120 0.000 0.881 642 E CA -0.527 55.771 56.400 -0.171 0.000 0.754 642 E CB 2.262 31.920 29.700 -0.070 0.000 1.201 642 E HN 0.335 nan 8.360 nan 0.000 0.425 643 I N 2.516 122.982 120.570 -0.173 0.000 2.418 643 I HA 0.424 4.599 4.170 0.008 0.000 0.287 643 I C -0.500 175.526 176.117 -0.151 0.000 1.008 643 I CA -0.606 60.663 61.300 -0.053 0.000 1.104 643 I CB 1.575 39.580 38.000 0.008 0.000 1.264 643 I HN 0.248 nan 8.210 nan 0.000 0.438 644 R N 6.587 127.033 120.500 -0.090 0.000 2.480 644 R HA 0.638 4.983 4.340 0.008 0.000 0.306 644 R C -1.058 175.049 176.300 -0.321 0.000 0.958 644 R CA -0.726 55.237 56.100 -0.228 0.000 0.861 644 R CB 2.496 32.650 30.300 -0.244 0.000 1.171 644 R HN 0.538 nan 8.270 nan 0.000 0.445 645 I N 3.100 123.462 120.570 -0.346 0.000 2.328 645 I HA 0.265 4.440 4.170 0.008 0.000 0.287 645 I C -0.538 175.429 176.117 -0.251 0.000 1.012 645 I CA -0.488 60.691 61.300 -0.202 0.000 1.195 645 I CB 0.733 38.688 38.000 -0.076 0.000 1.350 645 I HN 0.383 nan 8.210 nan 0.000 0.464 646 W N 4.786 126.162 121.300 0.126 0.000 2.448 646 W HA 0.631 5.296 4.660 0.009 0.000 0.339 646 W C 0.997 177.606 176.519 0.151 0.000 1.124 646 W CA 0.209 57.636 57.345 0.137 0.000 1.262 646 W CB 1.217 30.733 29.460 0.093 0.000 1.251 646 W HN 0.748 nan 8.180 nan 0.000 0.597 647 G N 2.318 111.428 108.800 0.516 0.000 2.894 647 G HA2 -0.199 3.766 3.960 0.008 0.000 0.247 647 G HA3 -0.199 3.766 3.960 0.008 0.000 0.247 647 G C -2.737 172.406 174.900 0.405 0.000 1.442 647 G CA -1.127 44.244 45.100 0.451 0.000 0.897 647 G HN 0.391 nan 8.290 nan 0.000 0.550 648 P HA 0.597 nan 4.420 nan 0.000 0.290 648 P C -0.420 176.959 177.300 0.132 0.000 1.275 648 P CA -0.600 62.632 63.100 0.220 0.000 0.841 648 P CB 1.325 33.164 31.700 0.231 0.000 1.042 649 L N 3.083 124.352 121.223 0.077 0.000 2.305 649 L HA 0.337 4.682 4.340 0.008 0.000 0.284 649 L C 1.429 178.314 176.870 0.024 0.000 1.013 649 L CA -0.414 54.455 54.840 0.047 0.000 0.819 649 L CB 1.663 43.740 42.059 0.030 0.000 1.227 649 L HN 0.303 nan 8.230 nan 0.000 0.417 650 Q N 1.920 121.732 119.800 0.021 0.000 2.329 650 Q HA 0.105 4.450 4.340 0.008 0.000 0.208 650 Q C -0.141 175.855 176.000 -0.007 0.000 0.934 650 Q CA 0.333 56.140 55.803 0.007 0.000 0.951 650 Q CB 0.575 29.318 28.738 0.008 0.000 1.017 650 Q HN 0.528 nan 8.270 nan 0.000 0.490 651 E N 0.292 120.484 120.200 -0.013 0.000 2.390 651 E HA 0.156 4.511 4.350 0.008 0.000 0.277 651 E C -1.512 175.056 176.600 -0.053 0.000 0.939 651 E CA -0.744 55.637 56.400 -0.032 0.000 0.769 651 E CB 1.581 31.266 29.700 -0.026 0.000 1.251 651 E HN -0.065 nan 8.360 nan 0.000 0.450 652 D N 0.880 121.235 120.400 -0.075 0.000 2.414 652 D HA 0.392 5.037 4.640 0.008 0.000 0.242 652 D C -0.884 175.336 176.300 -0.134 0.000 1.129 652 D CA 0.372 54.309 54.000 -0.106 0.000 0.885 652 D CB 1.370 42.101 40.800 -0.114 0.000 1.198 652 D HN 0.426 nan 8.370 nan 0.000 0.437 653 A N 2.098 124.819 122.820 -0.166 0.000 2.335 653 A HA 0.375 4.700 4.320 0.008 0.000 0.304 653 A C -0.865 176.557 177.584 -0.269 0.000 1.118 653 A CA -0.841 51.075 52.037 -0.203 0.000 0.757 653 A CB 0.934 19.832 19.000 -0.170 0.000 1.188 653 A HN 0.299 nan 8.150 nan 0.000 0.460 654 D N 2.301 122.520 120.400 -0.303 0.000 2.295 654 D HA 0.348 4.993 4.640 0.008 0.000 0.248 654 D C -0.144 175.911 176.300 -0.409 0.000 1.154 654 D CA 0.136 53.924 54.000 -0.353 0.000 0.857 654 D CB 1.072 41.676 40.800 -0.325 0.000 1.117 654 D HN 0.298 nan 8.370 nan 0.000 0.468 655 I N 3.393 123.621 120.570 -0.569 0.000 2.306 655 I HA 0.163 4.338 4.170 0.008 0.000 0.288 655 I C 0.601 176.171 176.117 -0.912 0.000 1.036 655 I CA -0.369 60.505 61.300 -0.710 0.000 1.221 655 I CB 0.366 37.802 38.000 -0.940 0.000 1.385 655 I HN 0.133 nan 8.210 nan 0.000 0.472 656 Q N 3.778 123.360 119.800 -0.363 0.000 2.240 656 Q HA 0.743 5.088 4.340 0.008 0.000 0.260 656 Q C -0.946 175.238 176.000 0.307 0.000 1.018 656 Q CA -0.859 54.914 55.803 -0.050 0.000 0.898 656 Q CB 3.355 32.153 28.738 0.100 0.000 1.301 656 Q HN 0.420 nan 8.270 nan 0.000 0.469 657 V N 0.982 121.123 119.914 0.378 0.000 2.709 657 V HA 0.412 4.537 4.120 0.008 0.000 0.308 657 V C -1.957 174.221 176.094 0.141 0.000 1.062 657 V CA -0.576 61.904 62.300 0.300 0.000 0.901 657 V CB 1.675 33.649 31.823 0.251 0.000 1.003 657 V HN 0.722 nan 8.190 nan 0.000 0.425 658 Y N 6.347 126.482 120.300 -0.274 0.000 2.342 658 Y HA 0.725 5.279 4.550 0.007 0.000 0.334 658 Y C -0.042 175.634 175.900 -0.374 0.000 1.067 658 Y CA -0.570 57.144 58.100 -0.644 0.000 1.128 658 Y CB 1.241 38.838 38.460 -1.438 0.000 1.200 658 Y HN 0.668 nan 8.280 nan 0.000 0.464 659 R N 5.175 125.062 120.500 -1.023 0.000 2.451 659 R HA 0.284 4.629 4.340 0.008 0.000 0.307 659 R C 0.589 176.319 176.300 -0.951 0.000 0.965 659 R CA -0.728 54.977 56.100 -0.657 0.000 0.865 659 R CB 0.939 31.046 30.300 -0.322 0.000 1.174 659 R HN 0.861 nan 8.270 nan 0.000 0.455 660 R N 3.576 123.693 120.500 -0.638 0.000 2.062 660 R HA -0.034 4.311 4.340 0.008 0.000 0.231 660 R C -0.400 175.509 176.300 -0.652 0.000 1.136 660 R CA 1.853 57.596 56.100 -0.594 0.000 0.948 660 R CB -0.150 29.872 30.300 -0.463 0.000 0.845 660 R HN 0.547 nan 8.270 nan 0.000 0.430 661 Y N -0.557 119.565 120.300 -0.296 0.000 2.387 661 Y HA 0.540 5.093 4.550 0.006 0.000 0.336 661 Y C 1.032 176.795 175.900 -0.228 0.000 1.067 661 Y CA -0.970 56.867 58.100 -0.437 0.000 1.114 661 Y CB 1.826 39.822 38.460 -0.773 0.000 1.208 661 Y HN 0.212 nan 8.280 nan 0.000 0.458 662 G N 0.720 109.572 108.800 0.085 0.000 2.535 662 G HA2 0.069 4.034 3.960 0.008 0.000 0.282 662 G HA3 0.069 4.034 3.960 0.008 0.000 0.282 662 G C 0.437 175.440 174.900 0.171 0.000 1.350 662 G CA -0.314 44.849 45.100 0.106 0.000 1.039 662 G HN 0.705 nan 8.290 nan 0.000 0.509 663 E N -0.413 119.841 120.200 0.090 0.000 2.209 663 E HA -0.110 4.245 4.350 0.008 0.000 0.196 663 E C 2.281 178.915 176.600 0.056 0.000 0.993 663 E CA 1.226 57.658 56.400 0.053 0.000 0.819 663 E CB -0.064 29.642 29.700 0.010 0.000 0.745 663 E HN 0.554 nan 8.360 nan 0.000 0.477 664 E N -1.158 119.088 120.200 0.077 0.000 2.333 664 E HA -0.193 4.162 4.350 0.008 0.000 0.200 664 E C 0.690 177.130 176.600 -0.267 0.000 1.010 664 E CA 0.997 57.339 56.400 -0.096 0.000 0.841 664 E CB -0.306 29.296 29.700 -0.163 0.000 0.757 664 E HN 0.483 nan 8.360 nan 0.000 0.508 665 Y N -0.450 119.788 120.300 -0.103 0.000 2.507 665 Y HA 0.404 4.957 4.550 0.005 0.000 0.254 665 Y C 1.184 176.989 175.900 -0.157 0.000 1.171 665 Y CA 0.112 58.109 58.100 -0.173 0.000 1.238 665 Y CB 0.417 38.708 38.460 -0.282 0.000 1.148 665 Y HN 0.050 nan 8.280 nan 0.000 0.525 666 G N 0.510 109.314 108.800 0.006 0.000 2.781 666 G HA2 -0.307 3.658 3.960 0.008 0.000 0.683 666 G HA3 -0.307 3.658 3.960 0.008 0.000 0.683 666 G C 0.419 175.308 174.900 -0.019 0.000 1.390 666 G CA -0.266 44.820 45.100 -0.024 0.000 0.850 666 G HN 0.206 nan 8.290 nan 0.000 0.557 667 N N -0.580 118.106 118.700 -0.024 0.000 2.073 667 N HA -0.192 4.553 4.740 0.008 0.000 0.199 667 N C 2.281 177.789 175.510 -0.004 0.000 1.023 667 N CA 1.851 54.891 53.050 -0.018 0.000 0.880 667 N CB -0.346 38.131 38.487 -0.016 0.000 1.052 667 N HN 0.734 nan 8.380 nan 0.000 0.449 668 L N 1.488 122.707 121.223 -0.008 0.000 2.549 668 L HA -0.036 4.309 4.340 0.008 0.000 0.230 668 L C 1.587 178.472 176.870 0.025 0.000 1.162 668 L CA 1.362 56.217 54.840 0.024 0.000 0.834 668 L CB -1.083 40.989 42.059 0.023 0.000 0.947 668 L HN 0.363 nan 8.230 nan 0.000 0.452 669 T N -3.619 110.914 114.554 -0.035 0.000 3.188 669 T HA 0.192 4.546 4.350 0.008 0.000 0.250 669 T C 0.833 175.563 174.700 0.049 0.000 1.077 669 T CA -0.375 61.713 62.100 -0.019 0.000 0.967 669 T CB -0.237 68.603 68.868 -0.048 0.000 1.006 669 T HN 0.217 nan 8.240 nan 0.000 0.552 670 R N 1.388 121.914 120.500 0.043 0.000 2.720 670 R HA 0.545 4.890 4.340 0.008 0.000 0.272 670 R C -3.004 173.325 176.300 0.050 0.000 0.991 670 R CA -2.348 53.763 56.100 0.019 0.000 1.010 670 R CB 0.713 30.999 30.300 -0.024 0.000 1.141 670 R HN 0.129 nan 8.270 nan 0.000 0.494 671 P HA 0.093 nan 4.420 nan 0.000 0.276 671 P C -0.789 176.540 177.300 0.047 0.000 1.244 671 P CA -0.172 62.964 63.100 0.060 0.000 0.801 671 P CB 0.588 32.333 31.700 0.075 0.000 1.006 672 D N 1.100 121.549 120.400 0.082 0.000 2.749 672 D HA 0.267 4.912 4.640 0.008 0.000 0.338 672 D C -0.599 175.790 176.300 0.148 0.000 1.236 672 D CA -0.178 53.892 54.000 0.117 0.000 0.845 672 D CB -0.738 40.166 40.800 0.172 0.000 1.080 672 D HN 0.147 nan 8.370 nan 0.000 0.497 673 I N 0.674 121.285 120.570 0.068 0.000 2.474 673 I HA 0.270 4.445 4.170 0.008 0.000 0.287 673 I C 0.342 176.514 176.117 0.092 0.000 1.048 673 I CA 0.097 61.418 61.300 0.035 0.000 1.383 673 I CB 1.549 39.468 38.000 -0.134 0.000 1.412 673 I HN 0.022 nan 8.210 nan 0.000 0.531 674 T N 6.305 120.934 114.554 0.124 0.000 2.893 674 T HA 0.678 5.033 4.350 0.008 0.000 0.293 674 T C -0.827 174.004 174.700 0.218 0.000 1.027 674 T CA -0.474 61.681 62.100 0.092 0.000 0.988 674 T CB 1.423 70.416 68.868 0.208 0.000 1.043 674 T HN 0.393 nan 8.240 nan 0.000 0.461 675 F N -0.501 119.573 119.950 0.205 0.000 2.608 675 F HA 0.829 5.361 4.527 0.008 0.000 0.309 675 F C -0.475 175.480 175.800 0.258 0.000 1.103 675 F CA -1.090 57.056 58.000 0.244 0.000 0.954 675 F CB 1.281 40.437 39.000 0.260 0.000 1.267 675 F HN 0.579 nan 8.300 nan 0.000 0.444 676 T N 0.460 115.311 114.554 0.496 0.000 2.912 676 T HA 0.824 5.179 4.350 0.008 0.000 0.299 676 T C -1.387 173.499 174.700 0.309 0.000 1.052 676 T CA -0.652 61.597 62.100 0.249 0.000 0.996 676 T CB 2.049 70.958 68.868 0.067 0.000 1.070 676 T HN 1.357 nan 8.240 nan 0.000 0.465 677 Y N -0.160 120.093 120.300 -0.079 0.000 2.853 677 Y HA 0.848 5.403 4.550 0.009 0.000 0.326 677 Y C -2.291 173.385 175.900 -0.374 0.000 1.384 677 Y CA -2.507 55.540 58.100 -0.088 0.000 1.077 677 Y CB 0.805 39.294 38.460 0.050 0.000 1.395 677 Y HN 0.624 nan 8.280 nan 0.000 0.451 678 F N 1.143 121.191 119.950 0.163 0.000 2.565 678 F HA 0.629 5.161 4.527 0.009 0.000 0.313 678 F C -0.491 175.397 175.800 0.146 0.000 1.091 678 F CA -0.704 57.322 58.000 0.043 0.000 0.915 678 F CB 2.554 41.570 39.000 0.027 0.000 1.208 678 F HN 0.648 nan 8.300 nan 0.000 0.453 679 Q N 2.559 122.510 119.800 0.252 0.000 2.433 679 Q HA 0.627 4.972 4.340 0.008 0.000 0.279 679 Q C -3.110 172.965 176.000 0.124 0.000 1.105 679 Q CA -2.527 53.394 55.803 0.196 0.000 0.815 679 Q CB 2.643 31.498 28.738 0.195 0.000 1.403 679 Q HN 0.227 nan 8.270 nan 0.000 0.435 680 P HA -0.080 nan 4.420 nan 0.000 0.265 680 P C -0.951 176.375 177.300 0.044 0.000 1.193 680 P CA 0.173 63.299 63.100 0.043 0.000 0.765 680 P CB 0.664 32.377 31.700 0.023 0.000 0.823 681 K N 4.712 125.133 120.400 0.035 0.000 2.416 681 K HA 0.159 4.484 4.320 0.008 0.000 0.283 681 K C -1.556 175.058 176.600 0.023 0.000 1.037 681 K CA -1.068 55.237 56.287 0.031 0.000 0.995 681 K CB -0.675 31.841 32.500 0.025 0.000 0.938 681 K HN 0.357 nan 8.250 nan 0.000 0.475 682 P HA 0.000 nan 4.420 nan 0.000 0.216 682 P CA 0.000 63.111 63.100 0.019 0.000 0.800 682 P CB 0.000 31.711 31.700 0.018 0.000 0.726