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 1n6m_1_A DATA FIRST_RESID 292 DATA SEQUENCE MHAALSTEVV HLRQRTEELL RCNEQQAAEL ETCKEQLFQS NMERKELHNT DATA SEQUENCE VMDLRGNIRV FCRIRPPLES EENRMCCTWT YHDESTVELQ SIDAQXXXXM DATA SEQUENCE GQQIFSFDQV FHPLSSQSDI FEMVSPLIQS ALDGYNICIF AYGQTGSGKT DATA SEQUENCE YTMDGVPESV GVIPRTVDLL FDSIRGYRNL GWEYEIKATF LEIYNEVLYD DATA SEQUENCE LLSNEQKDME IRMAKNNKND IYVSNITEET VLDPNHLRHL MHTAKMNRAX DATA SEQUENCE XXXXXXXXSS RSHAVTKLEL IGRHAEKQEI SVGSINLVDL AGSESPKTXX DATA SEQUENCE XXXETKNIKR SLSELTNVIL ALLQKQDHIP YRNSKLTHLL MPSLGGNSKT DATA SEQUENCE LMFINVSPFQ DCFQESVKSL RFAASVNSCK 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 292 M HA 0.000 nan 4.480 nan 0.000 0.227 292 M C 0.000 176.273 176.300 -0.045 0.000 1.140 292 M CA 0.000 55.301 55.300 0.002 0.000 0.988 292 M CB 0.000 32.613 32.600 0.022 0.000 1.302 293 H N 2.592 121.657 119.070 -0.009 0.000 2.428 293 H HA 0.105 4.661 4.556 0.000 0.000 0.296 293 H C 1.395 176.713 175.328 -0.017 0.000 1.062 293 H CA 1.587 57.628 56.048 -0.012 0.000 1.350 293 H CB 0.155 29.910 29.762 -0.011 0.000 1.403 293 H HN 0.803 nan 8.280 nan 0.000 0.533 294 A N 1.470 124.355 122.820 0.109 0.000 1.930 294 A HA -0.061 4.259 4.320 0.000 0.000 0.217 294 A C 2.675 180.264 177.584 0.008 0.000 1.175 294 A CA 1.297 53.360 52.037 0.043 0.000 0.627 294 A CB -0.619 18.401 19.000 0.033 0.000 0.815 294 A HN 0.424 nan 8.150 nan 0.000 0.443 295 A N 0.059 122.882 122.820 0.006 0.000 1.858 295 A HA -0.069 4.251 4.320 0.000 0.000 0.216 295 A C 2.170 179.741 177.584 -0.022 0.000 1.190 295 A CA 1.550 53.582 52.037 -0.009 0.000 0.617 295 A CB -0.738 18.257 19.000 -0.009 0.000 0.827 295 A HN 0.464 nan 8.150 nan 0.000 0.443 296 L N -0.389 120.818 121.223 -0.026 0.000 2.012 296 L HA -0.209 4.131 4.340 0.000 0.000 0.210 296 L C 2.892 179.744 176.870 -0.029 0.000 1.073 296 L CA 1.636 56.458 54.840 -0.030 0.000 0.748 296 L CB -0.632 41.400 42.059 -0.045 0.000 0.891 296 L HN 0.331 nan 8.230 nan 0.000 0.431 297 S N -0.934 114.754 115.700 -0.019 0.000 2.387 297 S HA -0.213 4.257 4.470 0.000 0.000 0.230 297 S C 1.998 176.551 174.600 -0.078 0.000 1.035 297 S CA 1.973 60.156 58.200 -0.029 0.000 1.014 297 S CB -0.349 62.846 63.200 -0.010 0.000 0.836 297 S HN 0.456 nan 8.310 nan 0.000 0.466 298 T N 1.055 115.547 114.554 -0.104 0.000 2.857 298 T HA -0.026 4.324 4.350 0.000 0.000 0.266 298 T C 1.753 176.281 174.700 -0.288 0.000 1.048 298 T CA 0.921 62.885 62.100 -0.226 0.000 1.139 298 T CB -0.145 68.618 68.868 -0.174 0.000 0.874 298 T HN 0.484 nan 8.240 nan 0.000 0.455 299 E N 0.331 120.466 120.200 -0.108 0.000 2.208 299 E HA -0.076 4.274 4.350 0.000 0.000 0.193 299 E C 2.038 178.631 176.600 -0.011 0.000 0.988 299 E CA 0.502 56.890 56.400 -0.019 0.000 0.828 299 E CB 0.108 29.813 29.700 0.008 0.000 0.763 299 E HN 0.244 nan 8.360 nan 0.000 0.478 300 V N 0.159 120.048 119.914 -0.041 0.000 2.255 300 V HA -0.215 3.905 4.120 0.000 0.000 0.243 300 V C 2.347 178.429 176.094 -0.021 0.000 1.038 300 V CA 1.257 63.545 62.300 -0.020 0.000 1.008 300 V CB -0.277 31.533 31.823 -0.022 0.000 0.645 300 V HN 0.172 nan 8.190 nan 0.000 0.449 301 V N -0.127 119.745 119.914 -0.070 0.000 2.380 301 V HA -0.306 3.815 4.120 0.000 0.000 0.251 301 V C 2.454 178.563 176.094 0.024 0.000 1.063 301 V CA 2.165 64.431 62.300 -0.056 0.000 1.055 301 V CB -0.921 30.832 31.823 -0.117 0.000 0.657 301 V HN 0.614 nan 8.190 nan 0.000 0.455 302 H N -1.200 117.872 119.070 0.003 0.000 2.326 302 H HA -0.045 4.512 4.556 0.000 0.000 0.301 302 H C 2.118 177.447 175.328 0.001 0.000 1.081 302 H CA 1.352 57.401 56.048 0.002 0.000 1.334 302 H CB -0.480 29.283 29.762 0.002 0.000 1.385 302 H HN 0.245 nan 8.280 nan 0.000 0.504 303 L N 1.096 122.397 121.223 0.131 0.000 2.043 303 L HA -0.186 4.154 4.340 0.000 0.000 0.212 303 L C 2.440 179.339 176.870 0.048 0.000 1.075 303 L CA 1.598 56.479 54.840 0.069 0.000 0.752 303 L CB -0.417 41.667 42.059 0.043 0.000 0.891 303 L HN 0.175 nan 8.230 nan 0.000 0.432 304 R N -1.329 119.197 120.500 0.043 0.000 2.189 304 R HA -0.126 4.214 4.340 0.000 0.000 0.223 304 R C 2.082 178.403 176.300 0.035 0.000 1.092 304 R CA 0.899 57.017 56.100 0.030 0.000 0.989 304 R CB -0.280 30.033 30.300 0.021 0.000 0.876 304 R HN 0.570 nan 8.270 nan 0.000 0.457 305 Q N 0.352 120.184 119.800 0.054 0.000 2.083 305 Q HA -0.131 4.209 4.340 0.000 0.000 0.198 305 Q C 2.144 178.163 176.000 0.030 0.000 0.969 305 Q CA 1.295 57.127 55.803 0.049 0.000 0.838 305 Q CB -0.084 28.701 28.738 0.077 0.000 0.900 305 Q HN 0.182 nan 8.270 nan 0.000 0.436 306 R N 0.401 120.919 120.500 0.030 0.000 2.115 306 R HA -0.054 4.286 4.340 0.000 0.000 0.230 306 R C 1.920 178.228 176.300 0.013 0.000 1.111 306 R CA 1.735 57.844 56.100 0.015 0.000 0.976 306 R CB -0.382 29.925 30.300 0.013 0.000 0.870 306 R HN 0.001 nan 8.270 nan 0.000 0.445 307 T N 0.231 114.796 114.554 0.018 0.000 2.857 307 T HA -0.069 4.281 4.350 0.000 0.000 0.266 307 T C 1.323 176.030 174.700 0.011 0.000 1.048 307 T CA 1.533 63.641 62.100 0.013 0.000 1.139 307 T CB -0.131 68.746 68.868 0.014 0.000 0.874 307 T HN 0.307 nan 8.240 nan 0.000 0.455 308 E N 1.018 121.226 120.200 0.013 0.000 2.158 308 E HA -0.066 4.284 4.350 0.000 0.000 0.191 308 E C 2.141 178.747 176.600 0.009 0.000 0.982 308 E CA 0.801 57.208 56.400 0.011 0.000 0.823 308 E CB -0.005 29.703 29.700 0.013 0.000 0.766 308 E HN 0.689 nan 8.360 nan 0.000 0.468 309 E N -0.356 119.849 120.200 0.009 0.000 2.107 309 E HA -0.166 4.184 4.350 0.000 0.000 0.191 309 E C 1.680 178.283 176.600 0.004 0.000 0.982 309 E CA 0.680 57.084 56.400 0.006 0.000 0.809 309 E CB -0.099 29.603 29.700 0.004 0.000 0.756 309 E HN 0.183 nan 8.360 nan 0.000 0.459 310 L N 1.075 122.301 121.223 0.005 0.000 2.109 310 L HA -0.015 4.325 4.340 0.000 0.000 0.207 310 L C 2.455 179.327 176.870 0.004 0.000 1.086 310 L CA 1.143 55.986 54.840 0.004 0.000 0.760 310 L CB -0.561 41.500 42.059 0.004 0.000 0.910 310 L HN 0.282 nan 8.230 nan 0.000 0.437 311 L N -1.146 120.080 121.223 0.004 0.000 2.083 311 L HA -0.233 4.108 4.340 0.000 0.000 0.209 311 L C 2.751 179.623 176.870 0.003 0.000 1.083 311 L CA 1.219 56.061 54.840 0.004 0.000 0.752 311 L CB -0.123 41.938 42.059 0.004 0.000 0.899 311 L HN 0.209 nan 8.230 nan 0.000 0.433 312 R N -1.178 119.325 120.500 0.004 0.000 2.070 312 R HA -0.214 4.126 4.340 0.000 0.000 0.227 312 R C 2.441 178.743 176.300 0.003 0.000 1.147 312 R CA 1.753 57.855 56.100 0.004 0.000 0.924 312 R CB -1.179 29.123 30.300 0.004 0.000 0.827 312 R HN 0.515 nan 8.270 nan 0.000 0.431 313 C N 1.365 120.667 119.300 0.003 0.000 2.403 313 C HA -0.137 4.323 4.460 0.000 0.000 0.282 313 C C 2.234 177.226 174.990 0.003 0.000 1.297 313 C CA 1.264 60.284 59.018 0.003 0.000 1.785 313 C CB -1.349 26.393 27.740 0.003 0.000 1.963 313 C HN 0.488 nan 8.230 nan 0.000 0.507 314 N N 0.222 118.924 118.700 0.003 0.000 2.331 314 N HA -0.106 4.635 4.740 0.000 0.000 0.180 314 N C 1.832 177.343 175.510 0.003 0.000 1.019 314 N CA 1.342 54.394 53.050 0.003 0.000 0.881 314 N CB -0.320 38.168 38.487 0.002 0.000 0.972 314 N HN 0.762 nan 8.380 nan 0.000 0.435 315 E N -0.891 119.310 120.200 0.002 0.000 2.385 315 E HA -0.034 4.317 4.350 0.000 0.000 0.194 315 E C 1.301 177.902 176.600 0.003 0.000 1.013 315 E CA 0.289 56.691 56.400 0.002 0.000 0.866 315 E CB 0.205 29.906 29.700 0.002 0.000 0.832 315 E HN 0.327 nan 8.360 nan 0.000 0.500 316 Q N 0.145 119.947 119.800 0.004 0.000 2.212 316 Q HA -0.062 4.278 4.340 0.000 0.000 0.199 316 Q C 1.911 177.915 176.000 0.006 0.000 0.950 316 Q CA 0.899 56.705 55.803 0.005 0.000 0.863 316 Q CB 0.176 28.917 28.738 0.005 0.000 0.944 316 Q HN 0.445 nan 8.270 nan 0.000 0.465 317 Q N 0.065 119.869 119.800 0.006 0.000 2.079 317 Q HA -0.040 4.301 4.340 0.000 0.000 0.200 317 Q C 2.043 178.047 176.000 0.007 0.000 0.974 317 Q CA 1.207 57.014 55.803 0.007 0.000 0.840 317 Q CB -0.138 28.604 28.738 0.007 0.000 0.898 317 Q HN 0.303 nan 8.270 nan 0.000 0.430 318 A N 1.322 124.145 122.820 0.005 0.000 1.940 318 A HA -0.166 4.154 4.320 0.000 0.000 0.219 318 A C 2.292 179.878 177.584 0.004 0.000 1.176 318 A CA 1.715 53.754 52.037 0.003 0.000 0.631 318 A CB -0.716 18.285 19.000 0.001 0.000 0.814 318 A HN 0.399 nan 8.150 nan 0.000 0.446 319 A N -0.217 122.606 122.820 0.005 0.000 1.873 319 A HA -0.129 4.191 4.320 0.000 0.000 0.215 319 A C 1.948 179.538 177.584 0.009 0.000 1.186 319 A CA 1.478 53.519 52.037 0.005 0.000 0.616 319 A CB -0.478 18.525 19.000 0.005 0.000 0.823 319 A HN 0.623 nan 8.150 nan 0.000 0.442 320 E N -0.327 119.880 120.200 0.011 0.000 2.072 320 E HA -0.129 4.222 4.350 0.000 0.000 0.191 320 E C 1.892 178.503 176.600 0.019 0.000 0.985 320 E CA 0.758 57.167 56.400 0.015 0.000 0.801 320 E CB -0.281 29.427 29.700 0.014 0.000 0.750 320 E HN 0.404 nan 8.360 nan 0.000 0.452 321 L N 1.957 123.190 121.223 0.017 0.000 2.127 321 L HA -0.207 4.133 4.340 0.000 0.000 0.211 321 L C 2.201 179.085 176.870 0.023 0.000 1.089 321 L CA 1.769 56.622 54.840 0.021 0.000 0.757 321 L CB -0.738 41.330 42.059 0.016 0.000 0.899 321 L HN 0.207 nan 8.230 nan 0.000 0.434 322 E N -0.849 119.360 120.200 0.015 0.000 2.015 322 E HA -0.212 4.138 4.350 0.000 0.000 0.191 322 E C 1.959 178.570 176.600 0.019 0.000 0.991 322 E CA 2.240 58.647 56.400 0.012 0.000 0.802 322 E CB 0.087 29.789 29.700 0.003 0.000 0.759 322 E HN 0.628 nan 8.360 nan 0.000 0.447 323 T N -0.248 114.318 114.554 0.020 0.000 2.652 323 T HA -0.248 4.102 4.350 0.000 0.000 0.267 323 T C 2.335 177.059 174.700 0.040 0.000 1.039 323 T CA 1.309 63.425 62.100 0.026 0.000 1.153 323 T CB -1.291 67.591 68.868 0.023 0.000 0.863 323 T HN 0.336 nan 8.240 nan 0.000 0.428 324 C N 1.523 120.847 119.300 0.040 0.000 2.403 324 C HA -0.055 4.405 4.460 0.000 0.000 0.277 324 C C 2.810 177.843 174.990 0.072 0.000 1.248 324 C CA 1.328 60.377 59.018 0.051 0.000 1.762 324 C CB -1.196 26.571 27.740 0.044 0.000 2.014 324 C HN 0.583 nan 8.230 nan 0.000 0.486 325 K N 0.766 121.208 120.400 0.069 0.000 1.985 325 K HA -0.105 4.215 4.320 0.000 0.000 0.210 325 K C 2.244 178.914 176.600 0.118 0.000 1.047 325 K CA 1.699 58.043 56.287 0.094 0.000 0.932 325 K CB -0.431 32.105 32.500 0.061 0.000 0.716 325 K HN 0.383 nan 8.250 nan 0.000 0.439 326 E N 0.747 120.993 120.200 0.076 0.000 2.070 326 E HA -0.237 4.114 4.350 0.000 0.000 0.197 326 E C 2.042 178.719 176.600 0.129 0.000 1.004 326 E CA 1.521 57.971 56.400 0.084 0.000 0.805 326 E CB -0.100 29.625 29.700 0.042 0.000 0.744 326 E HN 0.408 nan 8.360 nan 0.000 0.451 327 Q N -0.354 119.505 119.800 0.099 0.000 2.364 327 Q HA -0.105 4.235 4.340 0.000 0.000 0.207 327 Q C 2.107 178.172 176.000 0.109 0.000 0.970 327 Q CA 0.457 56.316 55.803 0.092 0.000 0.888 327 Q CB 0.021 28.797 28.738 0.064 0.000 0.951 327 Q HN 0.121 nan 8.270 nan 0.000 0.469 328 L N -0.812 120.494 121.223 0.138 0.000 2.127 328 L HA -0.025 4.315 4.340 0.000 0.000 0.203 328 L C 1.813 178.793 176.870 0.183 0.000 1.080 328 L CA 1.365 56.292 54.840 0.144 0.000 0.768 328 L CB -0.394 41.761 42.059 0.160 0.000 0.924 328 L HN 0.090 nan 8.230 nan 0.000 0.444 329 F N 0.175 120.178 119.950 0.087 0.000 2.134 329 F HA -0.241 4.286 4.527 0.000 0.000 0.299 329 F C 2.626 178.474 175.800 0.080 0.000 1.097 329 F CA 1.976 60.030 58.000 0.089 0.000 1.264 329 F CB -0.202 38.799 39.000 0.001 0.000 1.001 329 F HN 0.262 nan 8.300 nan 0.000 0.479 330 Q N -0.131 119.802 119.800 0.222 0.000 2.119 330 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 330 Q C 2.399 178.429 176.000 0.050 0.000 0.972 330 Q CA 2.011 57.890 55.803 0.126 0.000 0.847 330 Q CB -0.662 28.149 28.738 0.122 0.000 0.903 330 Q HN 0.349 nan 8.270 nan 0.000 0.433 331 S N -0.340 115.391 115.700 0.052 0.000 2.355 331 S HA -0.162 4.308 4.470 0.000 0.000 0.222 331 S C 1.817 176.417 174.600 -0.000 0.000 1.031 331 S CA 1.446 59.664 58.200 0.029 0.000 0.993 331 S CB -0.512 62.711 63.200 0.038 0.000 0.859 331 S HN 0.625 nan 8.310 nan 0.000 0.453 332 N N 0.746 119.433 118.700 -0.021 0.000 2.120 332 N HA -0.100 4.640 4.740 0.000 0.000 0.188 332 N C 1.897 177.362 175.510 -0.075 0.000 1.024 332 N CA 1.874 54.893 53.050 -0.051 0.000 0.852 332 N CB -0.416 38.040 38.487 -0.053 0.000 1.003 332 N HN 0.493 nan 8.380 nan 0.000 0.424 333 M N 0.396 119.922 119.600 -0.124 0.000 2.089 333 M HA -0.224 4.256 4.480 0.000 0.000 0.257 333 M C 1.540 177.828 176.300 -0.020 0.000 1.071 333 M CA 1.853 57.096 55.300 -0.095 0.000 1.096 333 M CB -0.108 32.442 32.600 -0.083 0.000 1.330 333 M HN 0.261 nan 8.290 nan 0.000 0.403 334 E N -0.919 119.280 120.200 -0.002 0.000 2.107 334 E HA -0.188 4.162 4.350 0.000 0.000 0.191 334 E C 2.121 178.734 176.600 0.022 0.000 0.982 334 E CA 0.598 57.008 56.400 0.018 0.000 0.809 334 E CB -0.332 29.381 29.700 0.021 0.000 0.756 334 E HN 0.407 nan 8.360 nan 0.000 0.459 335 R N 2.199 122.706 120.500 0.011 0.000 2.081 335 R HA -0.160 4.180 4.340 0.000 0.000 0.235 335 R C 2.125 178.448 176.300 0.040 0.000 1.131 335 R CA 1.607 57.718 56.100 0.019 0.000 0.960 335 R CB -0.226 30.071 30.300 -0.005 0.000 0.856 335 R HN 0.087 nan 8.270 nan 0.000 0.436 336 K N 0.684 121.095 120.400 0.019 0.000 2.032 336 K HA -0.208 4.112 4.320 0.000 0.000 0.209 336 K C 1.969 178.635 176.600 0.111 0.000 1.048 336 K CA 2.027 58.343 56.287 0.047 0.000 0.927 336 K CB -0.219 32.293 32.500 0.020 0.000 0.712 336 K HN 0.248 nan 8.250 nan 0.000 0.441 337 E N -0.025 120.225 120.200 0.084 0.000 2.072 337 E HA -0.168 4.182 4.350 0.000 0.000 0.191 337 E C 2.008 178.650 176.600 0.070 0.000 0.985 337 E CA 0.637 57.090 56.400 0.088 0.000 0.801 337 E CB 0.081 29.820 29.700 0.064 0.000 0.750 337 E HN 0.204 nan 8.360 nan 0.000 0.452 338 L N 0.583 121.842 121.223 0.061 0.000 2.131 338 L HA -0.157 4.183 4.340 0.000 0.000 0.210 338 L C 2.182 179.078 176.870 0.044 0.000 1.092 338 L CA 1.932 56.797 54.840 0.041 0.000 0.759 338 L CB -1.122 40.959 42.059 0.037 0.000 0.903 338 L HN 0.312 nan 8.230 nan 0.000 0.435 339 H N -0.917 118.140 119.070 -0.021 0.000 2.326 339 H HA -0.154 4.402 4.556 0.000 0.000 0.301 339 H C 2.176 177.460 175.328 -0.072 0.000 1.081 339 H CA 1.935 57.958 56.048 -0.041 0.000 1.334 339 H CB 0.116 29.856 29.762 -0.037 0.000 1.385 339 H HN 0.289 nan 8.280 nan 0.000 0.504 340 N N -0.636 118.092 118.700 0.047 0.000 2.149 340 N HA -0.146 4.595 4.740 0.000 0.000 0.188 340 N C 1.700 177.140 175.510 -0.117 0.000 1.019 340 N CA 1.932 54.926 53.050 -0.094 0.000 0.857 340 N CB -0.438 38.031 38.487 -0.029 0.000 0.997 340 N HN 0.367 nan 8.380 nan 0.000 0.426 341 T N -0.568 113.949 114.554 -0.063 0.000 2.746 341 T HA -0.076 4.274 4.350 0.000 0.000 0.267 341 T C 1.885 176.528 174.700 -0.095 0.000 1.039 341 T CA 1.320 63.384 62.100 -0.059 0.000 1.142 341 T CB -0.335 68.515 68.868 -0.029 0.000 0.866 341 T HN 0.038 nan 8.240 nan 0.000 0.444 342 V N 1.789 121.622 119.914 -0.135 0.000 2.407 342 V HA -0.164 3.956 4.120 0.000 0.000 0.248 342 V C 2.550 178.536 176.094 -0.179 0.000 1.055 342 V CA 1.283 63.489 62.300 -0.156 0.000 1.049 342 V CB -0.575 31.128 31.823 -0.200 0.000 0.662 342 V HN 0.463 nan 8.190 nan 0.000 0.455 343 M N -0.492 118.963 119.600 -0.241 0.000 2.132 343 M HA -0.129 4.352 4.480 0.000 0.000 0.263 343 M C 1.997 178.214 176.300 -0.138 0.000 1.065 343 M CA 1.558 56.733 55.300 -0.208 0.000 1.122 343 M CB -1.267 31.181 32.600 -0.254 0.000 1.365 343 M HN 0.321 nan 8.290 nan 0.000 0.411 344 D N 0.598 120.923 120.400 -0.124 0.000 2.123 344 D HA -0.113 4.527 4.640 0.000 0.000 0.196 344 D C 2.019 178.277 176.300 -0.069 0.000 0.992 344 D CA 1.006 54.956 54.000 -0.084 0.000 0.833 344 D CB -0.153 40.609 40.800 -0.062 0.000 0.954 344 D HN 0.138 nan 8.370 nan 0.000 0.455 345 L N 0.418 121.599 121.223 -0.070 0.000 2.275 345 L HA -0.030 4.310 4.340 0.000 0.000 0.215 345 L C 2.114 178.952 176.870 -0.055 0.000 1.119 345 L CA 1.318 56.124 54.840 -0.056 0.000 0.790 345 L CB -0.375 41.653 42.059 -0.053 0.000 0.919 345 L HN -0.018 nan 8.230 nan 0.000 0.443 346 R N -1.104 119.358 120.500 -0.063 0.000 2.254 346 R HA 0.388 4.728 4.340 0.000 0.000 0.195 346 R C 0.313 176.579 176.300 -0.057 0.000 0.957 346 R CA 0.591 56.662 56.100 -0.049 0.000 1.024 346 R CB 0.315 30.590 30.300 -0.042 0.000 0.952 346 R HN 0.325 nan 8.270 nan 0.000 0.484 347 G N 0.786 109.545 108.800 -0.067 0.000 3.101 347 G HA2 -0.134 3.826 3.960 0.000 0.000 0.672 347 G HA3 -0.134 3.826 3.960 0.000 0.000 0.672 347 G C -0.567 174.289 174.900 -0.073 0.000 1.331 347 G CA -0.926 44.130 45.100 -0.073 0.000 0.925 347 G HN -0.006 nan 8.290 nan 0.000 0.596 348 N N -0.109 118.553 118.700 -0.062 0.000 2.494 348 N HA 0.029 4.769 4.740 0.000 0.000 0.182 348 N C 0.842 176.329 175.510 -0.038 0.000 1.076 348 N CA 0.853 53.874 53.050 -0.049 0.000 0.908 348 N CB 0.395 38.864 38.487 -0.030 0.000 0.967 348 N HN 0.719 nan 8.380 nan 0.000 0.449 349 I N 1.053 121.586 120.570 -0.062 0.000 2.503 349 I HA 0.297 4.467 4.170 0.000 0.000 0.282 349 I C -1.395 174.634 176.117 -0.147 0.000 1.059 349 I CA -0.481 60.777 61.300 -0.071 0.000 1.081 349 I CB 0.708 38.682 38.000 -0.042 0.000 1.210 349 I HN -0.146 nan 8.210 nan 0.000 0.450 350 R N 5.818 126.185 120.500 -0.221 0.000 2.562 350 R HA 0.761 5.101 4.340 0.000 0.000 0.298 350 R C -1.108 174.819 176.300 -0.622 0.000 0.961 350 R CA -0.891 54.957 56.100 -0.420 0.000 0.881 350 R CB 2.807 32.817 30.300 -0.482 0.000 1.159 350 R HN 0.375 nan 8.270 nan 0.000 0.450 351 V N 3.636 123.199 119.914 -0.586 0.000 2.513 351 V HA 0.521 4.641 4.120 0.000 0.000 0.299 351 V C -0.738 175.157 176.094 -0.331 0.000 1.035 351 V CA -0.584 61.484 62.300 -0.388 0.000 0.889 351 V CB 1.075 32.816 31.823 -0.136 0.000 0.988 351 V HN 0.506 nan 8.190 nan 0.000 0.440 352 F N 2.432 122.455 119.950 0.122 0.000 2.618 352 F HA 0.761 5.288 4.527 0.000 0.000 0.332 352 F C 0.162 175.863 175.800 -0.164 0.000 1.061 352 F CA -1.090 56.925 58.000 0.024 0.000 0.974 352 F CB 1.585 40.488 39.000 -0.163 0.000 1.310 352 F HN 0.588 nan 8.300 nan 0.000 0.491 353 C N 2.141 121.263 119.300 -0.297 0.000 2.482 353 C HA 0.789 5.249 4.460 0.000 0.000 0.317 353 C C -0.858 174.080 174.990 -0.087 0.000 1.197 353 C CA -0.590 58.083 59.018 -0.575 0.000 1.432 353 C CB 1.092 27.884 27.740 -1.579 0.000 2.062 353 C HN 0.927 nan 8.230 nan 0.000 0.471 354 R N 6.418 126.923 120.500 0.007 0.000 2.545 354 R HA 0.430 4.770 4.340 0.000 0.000 0.289 354 R C -0.531 175.721 176.300 -0.079 0.000 1.327 354 R CA -0.448 55.676 56.100 0.040 0.000 1.040 354 R CB 0.649 31.026 30.300 0.128 0.000 1.176 354 R HN 0.915 nan 8.270 nan 0.000 0.518 355 I N 2.454 122.906 120.570 -0.195 0.000 2.379 355 I HA 0.318 4.488 4.170 0.000 0.000 0.290 355 I C 0.434 176.389 176.117 -0.270 0.000 1.063 355 I CA -0.753 60.346 61.300 -0.335 0.000 1.351 355 I CB 0.601 38.166 38.000 -0.725 0.000 1.410 355 I HN 0.459 nan 8.210 nan 0.000 0.505 356 R N 6.907 127.267 120.500 -0.233 0.000 2.531 356 R HA 0.574 4.914 4.340 0.000 0.000 0.273 356 R C -2.596 173.563 176.300 -0.235 0.000 1.070 356 R CA -1.546 54.426 56.100 -0.213 0.000 1.112 356 R CB 0.237 30.419 30.300 -0.197 0.000 1.049 356 R HN 0.434 nan 8.270 nan 0.000 0.508 357 P HA 0.113 nan 4.420 nan 0.000 0.272 357 P C -2.391 174.844 177.300 -0.110 0.000 1.230 357 P CA -1.215 61.805 63.100 -0.133 0.000 0.788 357 P CB 0.173 31.819 31.700 -0.090 0.000 0.949 358 P HA 0.111 nan 4.420 nan 0.000 0.275 358 P C -0.223 177.167 177.300 0.150 0.000 1.228 358 P CA -0.193 62.994 63.100 0.146 0.000 0.786 358 P CB 0.437 32.298 31.700 0.269 0.000 0.927 359 L N 0.950 122.305 121.223 0.220 0.000 2.380 359 L HA 0.271 4.611 4.340 0.000 0.000 0.273 359 L C 1.003 177.917 176.870 0.074 0.000 1.138 359 L CA -0.173 54.727 54.840 0.099 0.000 0.832 359 L CB -0.778 41.331 42.059 0.083 0.000 1.124 359 L HN 0.270 nan 8.230 nan 0.000 0.454 360 E N 1.515 121.739 120.200 0.039 0.000 2.393 360 E HA -0.172 4.178 4.350 0.000 0.000 0.201 360 E C 1.910 178.523 176.600 0.021 0.000 1.025 360 E CA 1.473 57.891 56.400 0.030 0.000 0.856 360 E CB -0.109 29.603 29.700 0.019 0.000 0.771 360 E HN 0.901 nan 8.360 nan 0.000 0.526 361 S N -1.152 114.555 115.700 0.013 0.000 2.483 361 S HA 0.122 4.593 4.470 0.000 0.000 0.221 361 S C 0.545 175.129 174.600 -0.027 0.000 1.030 361 S CA -0.195 58.001 58.200 -0.005 0.000 0.925 361 S CB 0.396 63.591 63.200 -0.009 0.000 0.795 361 S HN -0.018 nan 8.310 nan 0.000 0.511 362 E N 0.998 121.169 120.200 -0.047 0.000 2.373 362 E HA 0.295 4.645 4.350 0.000 0.000 0.251 362 E C 0.096 176.627 176.600 -0.115 0.000 0.923 362 E CA -0.128 56.202 56.400 -0.117 0.000 0.798 362 E CB 1.554 31.122 29.700 -0.220 0.000 1.303 362 E HN 0.567 nan 8.360 nan 0.000 0.412 363 E N 2.057 122.235 120.200 -0.036 0.000 2.500 363 E HA 0.063 4.413 4.350 0.000 0.000 0.217 363 E C 0.467 177.102 176.600 0.057 0.000 0.848 363 E CA -0.090 56.345 56.400 0.057 0.000 1.217 363 E CB 0.123 29.875 29.700 0.086 0.000 1.217 363 E HN 0.282 nan 8.360 nan 0.000 0.573 364 N N 1.251 119.957 118.700 0.010 0.000 2.575 364 N HA 0.007 4.747 4.740 0.000 0.000 0.192 364 N C -0.161 175.362 175.510 0.022 0.000 1.200 364 N CA -0.099 52.963 53.050 0.021 0.000 0.897 364 N CB 0.110 38.601 38.487 0.006 0.000 0.990 364 N HN 0.088 nan 8.380 nan 0.000 0.449 365 R N 1.019 121.523 120.500 0.007 0.000 3.701 365 R HA 0.153 4.493 4.340 0.000 0.000 0.210 365 R C -0.352 176.041 176.300 0.155 0.000 1.598 365 R CA -0.472 55.643 56.100 0.026 0.000 1.427 365 R CB -0.175 30.068 30.300 -0.095 0.000 1.339 365 R HN 0.057 nan 8.270 nan 0.000 0.720 366 M N 1.456 121.128 119.600 0.121 0.000 2.309 366 M HA -0.196 4.284 4.480 0.000 0.000 0.519 366 M C -0.100 176.319 176.300 0.198 0.000 1.458 366 M CA 0.449 55.831 55.300 0.136 0.000 0.773 366 M CB -0.807 31.835 32.600 0.071 0.000 1.955 366 M HN 0.533 nan 8.290 nan 0.000 0.540 367 C N 2.698 122.157 119.300 0.264 0.000 2.741 367 C HA 0.089 4.549 4.460 0.000 0.000 0.403 367 C C 1.447 176.531 174.990 0.157 0.000 1.282 367 C CA -1.456 57.740 59.018 0.297 0.000 2.053 367 C CB -0.435 27.492 27.740 0.312 0.000 2.731 367 C HN 0.917 nan 8.230 nan 0.000 0.680 368 C N 1.425 120.768 119.300 0.073 0.000 2.912 368 C HA 0.198 4.659 4.460 0.000 0.000 0.285 368 C C 1.099 175.922 174.990 -0.279 0.000 1.422 368 C CA 0.018 58.928 59.018 -0.178 0.000 2.039 368 C CB -0.634 26.907 27.740 -0.333 0.000 2.177 368 C HN 0.860 nan 8.230 nan 0.000 0.703 369 T N 0.797 115.147 114.554 -0.341 0.000 2.832 369 T HA 0.252 4.603 4.350 0.000 0.000 0.313 369 T C -0.772 173.735 174.700 -0.322 0.000 1.035 369 T CA 0.201 62.163 62.100 -0.231 0.000 0.950 369 T CB -0.110 68.670 68.868 -0.147 0.000 0.984 369 T HN 0.516 nan 8.240 nan 0.000 0.486 370 W N 2.268 123.512 121.300 -0.093 0.000 2.351 370 W HA 0.520 5.180 4.660 0.000 0.000 0.311 370 W C 0.751 177.011 176.519 -0.432 0.000 1.168 370 W CA -0.582 56.637 57.345 -0.209 0.000 1.200 370 W CB 1.102 30.438 29.460 -0.207 0.000 1.221 370 W HN 0.357 nan 8.180 nan 0.000 0.519 371 T N 3.080 117.461 114.554 -0.288 0.000 2.921 371 T HA 0.405 4.755 4.350 0.000 0.000 0.297 371 T C -1.608 172.731 174.700 -0.602 0.000 1.013 371 T CA -0.691 61.108 62.100 -0.501 0.000 0.990 371 T CB 0.340 68.988 68.868 -0.367 0.000 1.023 371 T HN 0.162 nan 8.240 nan 0.000 0.447 372 Y N 5.123 125.335 120.300 -0.146 0.000 2.594 372 Y HA 0.339 4.890 4.550 0.000 0.000 0.342 372 Y C 1.635 177.462 175.900 -0.122 0.000 1.010 372 Y CA -1.094 56.946 58.100 -0.100 0.000 1.270 372 Y CB 0.212 38.657 38.460 -0.025 0.000 1.125 372 Y HN 0.713 nan 8.280 nan 0.000 0.513 373 H N 1.372 120.558 119.070 0.192 0.000 2.561 373 H HA 0.007 4.563 4.556 0.000 0.000 0.278 373 H C -0.179 175.216 175.328 0.112 0.000 1.014 373 H CA 1.358 57.478 56.048 0.120 0.000 1.211 373 H CB -0.036 29.781 29.762 0.091 0.000 1.365 373 H HN 0.759 nan 8.280 nan 0.000 0.594 374 D N -1.732 118.798 120.400 0.217 0.000 3.064 374 D HA -0.142 4.498 4.640 0.000 0.000 0.288 374 D C 0.119 176.487 176.300 0.114 0.000 1.140 374 D CA -0.570 53.516 54.000 0.142 0.000 0.725 374 D CB -0.072 40.799 40.800 0.118 0.000 1.295 374 D HN 0.160 nan 8.370 nan 0.000 0.448 375 E N -0.421 119.814 120.200 0.058 0.000 2.381 375 E HA 0.050 4.400 4.350 0.000 0.000 0.198 375 E C 0.088 176.693 176.600 0.009 0.000 1.204 375 E CA 0.817 57.220 56.400 0.006 0.000 0.998 375 E CB -0.105 29.586 29.700 -0.016 0.000 1.080 375 E HN 0.338 nan 8.360 nan 0.000 0.481 376 S N -0.658 115.091 115.700 0.080 0.000 2.699 376 S HA 0.057 4.527 4.470 0.000 0.000 0.277 376 S C 0.198 174.934 174.600 0.227 0.000 1.062 376 S CA -0.087 58.187 58.200 0.123 0.000 1.116 376 S CB 0.562 63.818 63.200 0.094 0.000 0.977 376 S HN 0.239 nan 8.310 nan 0.000 0.498 377 T N 1.791 116.485 114.554 0.233 0.000 2.829 377 T HA 0.728 5.079 4.350 0.000 0.000 0.282 377 T C -1.165 173.762 174.700 0.379 0.000 0.990 377 T CA -0.297 61.988 62.100 0.308 0.000 1.028 377 T CB 1.679 70.702 68.868 0.257 0.000 0.951 377 T HN 0.198 nan 8.240 nan 0.000 0.460 378 V N 2.438 122.628 119.914 0.459 0.000 2.925 378 V HA 0.705 4.825 4.120 0.000 0.000 0.311 378 V C -1.290 175.093 176.094 0.482 0.000 1.104 378 V CA -0.736 61.843 62.300 0.464 0.000 0.954 378 V CB 2.124 34.256 31.823 0.516 0.000 1.022 378 V HN 0.966 nan 8.190 nan 0.000 0.427 379 E N 4.568 124.976 120.200 0.346 0.000 2.293 379 E HA 0.642 4.992 4.350 0.000 0.000 0.270 379 E C -2.119 174.580 176.600 0.164 0.000 0.879 379 E CA -0.828 55.742 56.400 0.285 0.000 0.756 379 E CB 2.045 31.926 29.700 0.301 0.000 1.208 379 E HN 0.565 nan 8.360 nan 0.000 0.428 380 L N 0.663 121.942 121.223 0.093 0.000 2.385 380 L HA 0.563 4.903 4.340 0.000 0.000 0.273 380 L C -0.787 176.157 176.870 0.123 0.000 0.990 380 L CA -0.872 53.849 54.840 -0.199 0.000 0.821 380 L CB 0.976 42.690 42.059 -0.574 0.000 1.279 380 L HN 0.554 nan 8.230 nan 0.000 0.412 381 Q N 0.962 120.733 119.800 -0.050 0.000 2.377 381 Q HA 0.770 5.110 4.340 0.000 0.000 0.271 381 Q C -0.496 175.264 176.000 -0.401 0.000 1.077 381 Q CA -0.798 54.938 55.803 -0.113 0.000 0.820 381 Q CB 2.676 31.337 28.738 -0.129 0.000 1.347 381 Q HN 0.877 nan 8.270 nan 0.000 0.444 382 S N 0.227 115.425 115.700 -0.837 0.000 2.616 382 S HA 0.342 4.813 4.470 0.000 0.000 0.277 382 S C 0.669 175.043 174.600 -0.378 0.000 1.234 382 S CA -0.690 57.041 58.200 -0.781 0.000 1.028 382 S CB 0.522 63.035 63.200 -1.146 0.000 0.988 382 S HN 0.680 nan 8.310 nan 0.000 0.522 383 I N -1.593 118.833 120.570 -0.240 0.000 3.680 383 I HA 0.256 4.426 4.170 0.000 0.000 0.306 383 I C 0.333 176.374 176.117 -0.126 0.000 1.260 383 I CA -0.193 61.021 61.300 -0.143 0.000 1.201 383 I CB -0.546 37.407 38.000 -0.078 0.000 1.009 383 I HN 0.633 nan 8.210 nan 0.000 0.467 384 D N 2.886 123.186 120.400 -0.166 0.000 2.336 384 D HA 0.213 4.853 4.640 0.000 0.000 0.249 384 D C 0.277 176.513 176.300 -0.107 0.000 1.213 384 D CA -0.250 53.678 54.000 -0.120 0.000 0.870 384 D CB 1.336 42.059 40.800 -0.127 0.000 1.076 384 D HN 0.384 nan 8.370 nan 0.000 0.483 385 A N 4.596 127.372 122.820 -0.074 0.000 2.509 385 A HA -0.010 4.310 4.320 0.000 0.000 0.282 385 A C 0.761 178.310 177.584 -0.058 0.000 1.159 385 A CA 0.399 52.400 52.037 -0.060 0.000 0.863 385 A CB -0.461 18.514 19.000 -0.042 0.000 1.029 385 A HN 0.791 nan 8.150 nan 0.000 0.542 392 G N 0.451 109.261 108.800 0.017 0.000 2.705 392 G HA2 0.048 4.008 3.960 0.000 0.000 0.214 392 G HA3 0.048 4.008 3.960 0.000 0.000 0.214 392 G C 0.249 175.146 174.900 -0.005 0.000 1.321 392 G CA 0.952 46.050 45.100 -0.003 0.000 0.826 392 G HN 0.540 nan 8.290 nan 0.000 0.595 393 Q N -2.318 117.472 119.800 -0.018 0.000 2.857 393 Q HA 0.522 4.862 4.340 0.000 0.000 0.319 393 Q C -1.502 174.472 176.000 -0.042 0.000 0.963 393 Q CA -0.760 55.028 55.803 -0.024 0.000 0.770 393 Q CB 1.969 30.669 28.738 -0.063 0.000 1.492 393 Q HN 0.122 nan 8.270 nan 0.000 0.493 394 Q N 1.390 121.150 119.800 -0.066 0.000 3.550 394 Q HA 0.427 4.767 4.340 0.000 0.000 0.206 394 Q C -1.528 174.298 176.000 -0.290 0.000 0.891 394 Q CA 0.048 55.750 55.803 -0.169 0.000 0.737 394 Q CB 1.489 30.297 28.738 0.115 0.000 1.417 394 Q HN 0.660 nan 8.270 nan 0.000 0.460 395 I N 0.902 121.098 120.570 -0.623 0.000 2.466 395 I HA 0.675 4.845 4.170 0.000 0.000 0.289 395 I C -1.716 174.017 176.117 -0.640 0.000 1.026 395 I CA -0.882 60.199 61.300 -0.366 0.000 1.078 395 I CB 1.072 38.992 38.000 -0.134 0.000 1.249 395 I HN 0.145 nan 8.210 nan 0.000 0.429 396 F N 4.319 124.373 119.950 0.174 0.000 2.565 396 F HA 0.510 5.037 4.527 0.000 0.000 0.313 396 F C 0.106 175.976 175.800 0.117 0.000 1.091 396 F CA -0.749 57.310 58.000 0.098 0.000 0.915 396 F CB 2.186 41.263 39.000 0.129 0.000 1.208 396 F HN 0.234 nan 8.300 nan 0.000 0.453 397 S N 2.010 117.766 115.700 0.093 0.000 2.489 397 S HA 0.760 5.230 4.470 0.000 0.000 0.291 397 S C -1.003 173.470 174.600 -0.213 0.000 1.151 397 S CA -0.398 57.829 58.200 0.046 0.000 1.082 397 S CB 0.735 63.929 63.200 -0.010 0.000 1.019 397 S HN 0.401 nan 8.310 nan 0.000 0.492 398 F N 0.316 120.288 119.950 0.037 0.000 2.740 398 F HA 0.417 4.945 4.527 0.000 0.000 0.357 398 F C 1.321 177.101 175.800 -0.033 0.000 1.141 398 F CA -0.885 57.106 58.000 -0.014 0.000 1.044 398 F CB 0.875 39.891 39.000 0.027 0.000 1.430 398 F HN 0.438 nan 8.300 nan 0.000 0.518 399 D N -0.444 120.051 120.400 0.159 0.000 2.348 399 D HA 0.025 4.665 4.640 0.000 0.000 0.211 399 D C -0.138 176.290 176.300 0.213 0.000 0.998 399 D CA 1.010 55.067 54.000 0.095 0.000 0.873 399 D CB 0.789 41.554 40.800 -0.059 0.000 0.925 399 D HN 0.316 nan 8.370 nan 0.000 0.524 400 Q N -0.280 119.680 119.800 0.266 0.000 2.646 400 Q HA 0.218 4.558 4.340 0.000 0.000 0.260 400 Q C -2.228 173.615 176.000 -0.262 0.000 0.975 400 Q CA -0.396 55.384 55.803 -0.038 0.000 0.936 400 Q CB 1.720 30.353 28.738 -0.175 0.000 1.591 400 Q HN -0.214 nan 8.270 nan 0.000 0.412 401 V N 3.561 123.191 119.914 -0.473 0.000 2.487 401 V HA 0.668 4.789 4.120 0.000 0.000 0.298 401 V C -1.005 174.691 176.094 -0.663 0.000 1.028 401 V CA -0.525 61.497 62.300 -0.463 0.000 0.860 401 V CB 1.248 32.965 31.823 -0.178 0.000 0.991 401 V HN 0.669 nan 8.190 nan 0.000 0.427 402 F N 4.319 124.153 119.950 -0.193 0.000 2.444 402 F HA 0.572 5.099 4.527 0.000 0.000 0.342 402 F C 0.822 176.418 175.800 -0.340 0.000 1.121 402 F CA -0.668 57.147 58.000 -0.309 0.000 0.997 402 F CB 1.103 39.961 39.000 -0.236 0.000 1.130 402 F HN 0.646 nan 8.300 nan 0.000 0.454 403 H N 1.466 120.461 119.070 -0.126 0.000 2.530 403 H HA 0.367 4.923 4.556 0.000 0.000 0.342 403 H C -2.330 172.919 175.328 -0.131 0.000 1.312 403 H CA -2.525 53.394 56.048 -0.216 0.000 1.376 403 H CB 0.065 29.613 29.762 -0.357 0.000 1.692 403 H HN 0.239 nan 8.280 nan 0.000 0.622 404 P HA -0.051 nan 4.420 nan 0.000 0.234 404 P C 1.036 178.340 177.300 0.006 0.000 1.162 404 P CA 0.981 64.056 63.100 -0.041 0.000 0.759 404 P CB 0.214 31.881 31.700 -0.055 0.000 0.813 405 L N -2.828 118.462 121.223 0.112 0.000 2.766 405 L HA 0.167 4.507 4.340 0.000 0.000 0.242 405 L C 0.397 177.238 176.870 -0.050 0.000 1.136 405 L CA 0.348 55.242 54.840 0.090 0.000 0.933 405 L CB -0.020 42.173 42.059 0.223 0.000 1.241 405 L HN -0.177 nan 8.230 nan 0.000 0.522 406 S N 1.582 117.131 115.700 -0.252 0.000 2.516 406 S HA 0.104 4.575 4.470 0.000 0.000 0.282 406 S C 0.765 175.272 174.600 -0.156 0.000 1.286 406 S CA -0.166 57.885 58.200 -0.250 0.000 1.066 406 S CB 0.825 63.868 63.200 -0.263 0.000 0.884 406 S HN 0.413 nan 8.310 nan 0.000 0.491 407 S N 3.740 119.371 115.700 -0.115 0.000 2.603 407 S HA 0.193 4.663 4.470 0.000 0.000 0.268 407 S C 1.172 175.689 174.600 -0.138 0.000 1.317 407 S CA -0.699 57.448 58.200 -0.088 0.000 1.012 407 S CB 0.599 63.766 63.200 -0.055 0.000 0.926 407 S HN 0.638 nan 8.310 nan 0.000 0.539 408 Q N 1.326 121.062 119.800 -0.106 0.000 2.112 408 Q HA -0.135 4.206 4.340 0.000 0.000 0.206 408 Q C 2.340 178.251 176.000 -0.148 0.000 0.987 408 Q CA 1.940 57.650 55.803 -0.155 0.000 0.858 408 Q CB -1.070 27.572 28.738 -0.159 0.000 0.905 408 Q HN 0.851 nan 8.270 nan 0.000 0.420 409 S N 0.737 116.378 115.700 -0.099 0.000 2.402 409 S HA -0.169 4.302 4.470 0.000 0.000 0.233 409 S C 1.255 175.832 174.600 -0.037 0.000 1.030 409 S CA 1.476 59.651 58.200 -0.042 0.000 1.003 409 S CB -0.057 63.123 63.200 -0.032 0.000 0.813 409 S HN 0.273 nan 8.310 nan 0.000 0.477 410 D N 0.589 120.920 120.400 -0.116 0.000 2.149 410 D HA 0.008 4.648 4.640 0.000 0.000 0.201 410 D C 1.716 177.822 176.300 -0.324 0.000 0.972 410 D CA 0.819 54.729 54.000 -0.151 0.000 0.835 410 D CB -0.268 40.446 40.800 -0.144 0.000 0.966 410 D HN 0.409 nan 8.370 nan 0.000 0.476 411 I N 0.070 120.344 120.570 -0.493 0.000 2.406 411 I HA -0.133 4.037 4.170 0.000 0.000 0.249 411 I C 1.983 177.954 176.117 -0.243 0.000 1.122 411 I CA 0.390 61.297 61.300 -0.655 0.000 1.431 411 I CB -0.352 37.189 38.000 -0.765 0.000 1.087 411 I HN -0.118 nan 8.210 nan 0.000 0.424 412 F N 2.029 121.818 119.950 -0.268 0.000 2.161 412 F HA -0.215 4.312 4.527 0.000 0.000 0.300 412 F C 2.357 178.108 175.800 -0.083 0.000 1.089 412 F CA 1.603 59.513 58.000 -0.151 0.000 1.282 412 F CB -0.446 38.477 39.000 -0.129 0.000 1.010 412 F HN 0.167 nan 8.300 nan 0.000 0.485 413 E N -0.827 119.322 120.200 -0.085 0.000 2.396 413 E HA -0.227 4.123 4.350 0.000 0.000 0.200 413 E C 1.901 178.424 176.600 -0.128 0.000 1.023 413 E CA 0.785 57.114 56.400 -0.118 0.000 0.857 413 E CB -0.180 29.502 29.700 -0.031 0.000 0.775 413 E HN 0.393 nan 8.360 nan 0.000 0.525 414 M N -0.486 119.042 119.600 -0.120 0.000 2.510 414 M HA -0.007 4.473 4.480 0.000 0.000 0.256 414 M C 1.910 178.199 176.300 -0.019 0.000 1.132 414 M CA 0.629 55.892 55.300 -0.062 0.000 1.105 414 M CB 0.445 32.913 32.600 -0.221 0.000 1.375 414 M HN -0.018 nan 8.290 nan 0.000 0.477 415 V N -1.022 118.800 119.914 -0.154 0.000 3.085 415 V HA -0.042 4.078 4.120 0.000 0.000 0.245 415 V C 2.341 178.197 176.094 -0.397 0.000 1.114 415 V CA 1.191 63.377 62.300 -0.191 0.000 1.108 415 V CB -0.244 31.497 31.823 -0.136 0.000 0.798 415 V HN 0.502 nan 8.190 nan 0.000 0.471 416 S N 1.980 117.222 115.700 -0.764 0.000 2.381 416 S HA -0.214 4.256 4.470 0.000 0.000 0.230 416 S C 0.075 174.535 174.600 -0.233 0.000 1.052 416 S CA 2.379 60.187 58.200 -0.655 0.000 1.068 416 S CB -1.712 61.142 63.200 -0.577 0.000 0.918 416 S HN 0.479 nan 8.310 nan 0.000 0.448 417 P HA -0.027 nan 4.420 nan 0.000 0.217 417 P C 1.419 178.763 177.300 0.074 0.000 1.148 417 P CA 1.018 64.133 63.100 0.026 0.000 0.828 417 P CB -0.213 31.483 31.700 -0.008 0.000 0.783 418 L N -1.783 119.434 121.223 -0.010 0.000 2.240 418 L HA -0.087 4.253 4.340 0.000 0.000 0.211 418 L C 1.944 178.806 176.870 -0.013 0.000 1.106 418 L CA 0.629 55.473 54.840 0.005 0.000 0.793 418 L CB -0.724 41.333 42.059 -0.004 0.000 0.927 418 L HN -0.059 nan 8.230 nan 0.000 0.446 419 I N 0.148 120.689 120.570 -0.048 0.000 2.361 419 I HA -0.267 3.903 4.170 0.000 0.000 0.251 419 I C 2.564 178.643 176.117 -0.064 0.000 1.133 419 I CA 1.333 62.605 61.300 -0.047 0.000 1.413 419 I CB -1.081 36.905 38.000 -0.023 0.000 1.073 419 I HN 0.330 nan 8.210 nan 0.000 0.424 420 Q N 0.882 120.639 119.800 -0.072 0.000 2.083 420 Q HA -0.096 4.244 4.340 0.000 0.000 0.198 420 Q C 2.337 178.252 176.000 -0.141 0.000 0.969 420 Q CA 1.970 57.680 55.803 -0.154 0.000 0.838 420 Q CB -0.219 28.324 28.738 -0.324 0.000 0.900 420 Q HN 0.360 nan 8.270 nan 0.000 0.436 421 S N 0.222 115.899 115.700 -0.039 0.000 2.383 421 S HA -0.142 4.328 4.470 0.000 0.000 0.229 421 S C 1.902 176.584 174.600 0.137 0.000 1.030 421 S CA 1.037 59.271 58.200 0.057 0.000 1.002 421 S CB -0.579 62.622 63.200 0.003 0.000 0.829 421 S HN 0.606 nan 8.310 nan 0.000 0.467 422 A N 1.003 123.851 122.820 0.045 0.000 1.969 422 A HA 0.066 4.386 4.320 0.000 0.000 0.218 422 A C 2.034 179.598 177.584 -0.032 0.000 1.169 422 A CA 0.983 53.034 52.037 0.024 0.000 0.635 422 A CB -0.548 18.439 19.000 -0.021 0.000 0.810 422 A HN 0.461 nan 8.150 nan 0.000 0.445 423 L N -0.633 120.528 121.223 -0.104 0.000 2.291 423 L HA -0.066 4.274 4.340 0.000 0.000 0.214 423 L C 0.871 177.634 176.870 -0.178 0.000 1.120 423 L CA 0.740 55.439 54.840 -0.236 0.000 0.799 423 L CB -0.136 41.708 42.059 -0.358 0.000 0.925 423 L HN 0.244 nan 8.230 nan 0.000 0.446 424 D N -0.068 120.293 120.400 -0.066 0.000 2.325 424 D HA 0.133 4.774 4.640 0.000 0.000 0.225 424 D C 1.368 177.630 176.300 -0.065 0.000 1.096 424 D CA 0.800 54.771 54.000 -0.047 0.000 0.844 424 D CB 0.654 41.498 40.800 0.073 0.000 0.925 424 D HN 0.313 nan 8.370 nan 0.000 0.513 425 G N 0.452 109.208 108.800 -0.073 0.000 2.131 425 G HA2 -0.274 3.686 3.960 0.000 0.000 0.223 425 G HA3 -0.274 3.686 3.960 0.000 0.000 0.223 425 G C -0.141 174.627 174.900 -0.219 0.000 0.990 425 G CA -0.314 44.692 45.100 -0.156 0.000 0.671 425 G HN 0.302 nan 8.290 nan 0.000 0.521 426 Y N 0.346 120.629 120.300 -0.028 0.000 2.496 426 Y HA 0.621 5.171 4.550 0.000 0.000 0.331 426 Y C 0.626 176.518 175.900 -0.013 0.000 1.140 426 Y CA -1.077 57.017 58.100 -0.011 0.000 1.166 426 Y CB 1.121 39.583 38.460 0.003 0.000 1.249 426 Y HN 0.056 nan 8.280 nan 0.000 0.479 427 N N 1.734 120.536 118.700 0.170 0.000 2.430 427 N HA 0.472 5.213 4.740 0.000 0.000 0.292 427 N C -1.386 174.175 175.510 0.084 0.000 1.051 427 N CA -0.324 52.778 53.050 0.087 0.000 0.917 427 N CB 1.727 40.247 38.487 0.055 0.000 1.164 427 N HN 0.411 nan 8.380 nan 0.000 0.484 428 I N 0.708 121.302 120.570 0.040 0.000 2.689 428 I HA 0.379 4.549 4.170 0.000 0.000 0.299 428 I C -0.573 175.532 176.117 -0.019 0.000 1.059 428 I CA -0.491 60.823 61.300 0.023 0.000 1.055 428 I CB 1.749 39.758 38.000 0.014 0.000 1.243 428 I HN 0.390 nan 8.210 nan 0.000 0.425 429 C N 5.899 125.185 119.300 -0.024 0.000 2.431 429 C HA 0.664 5.124 4.460 0.000 0.000 0.321 429 C C -0.347 174.523 174.990 -0.199 0.000 1.202 429 C CA -0.790 58.124 59.018 -0.172 0.000 1.398 429 C CB 0.524 28.212 27.740 -0.087 0.000 2.047 429 C HN 0.495 nan 8.230 nan 0.000 0.465 430 I N 3.662 124.028 120.570 -0.340 0.000 2.439 430 I HA 0.435 4.605 4.170 0.000 0.000 0.283 430 I C -0.813 175.167 176.117 -0.229 0.000 1.023 430 I CA -0.039 61.193 61.300 -0.113 0.000 1.100 430 I CB 0.781 38.818 38.000 0.061 0.000 1.238 430 I HN 0.452 nan 8.210 nan 0.000 0.445 431 F N 4.064 124.120 119.950 0.176 0.000 2.440 431 F HA 0.757 5.285 4.527 0.000 0.000 0.328 431 F C 0.519 176.469 175.800 0.250 0.000 1.070 431 F CA -0.832 57.262 58.000 0.156 0.000 1.011 431 F CB 1.678 40.741 39.000 0.105 0.000 1.226 431 F HN 0.397 nan 8.300 nan 0.000 0.491 432 A N 2.209 125.263 122.820 0.390 0.000 2.545 432 A HA 0.490 4.811 4.320 0.000 0.000 0.300 432 A C -1.903 175.849 177.584 0.280 0.000 1.252 432 A CA -0.444 51.785 52.037 0.320 0.000 0.753 432 A CB -0.150 18.960 19.000 0.184 0.000 1.144 432 A HN 0.668 nan 8.150 nan 0.000 0.457 433 Y N 1.943 122.335 120.300 0.152 0.000 2.361 433 Y HA 0.663 5.214 4.550 0.000 0.000 0.332 433 Y C 0.480 176.417 175.900 0.061 0.000 1.101 433 Y CA 0.412 58.547 58.100 0.057 0.000 1.137 433 Y CB 1.601 40.039 38.460 -0.036 0.000 1.207 433 Y HN 1.268 nan 8.280 nan 0.000 0.463 434 G N 4.428 113.132 108.800 -0.161 0.000 2.350 434 G HA2 0.159 4.119 3.960 0.000 0.000 0.304 434 G HA3 0.159 4.119 3.960 0.000 0.000 0.304 434 G C -1.832 173.004 174.900 -0.107 0.000 1.421 434 G CA -0.778 44.316 45.100 -0.011 0.000 0.934 434 G HN 0.903 nan 8.290 nan 0.000 0.632 435 Q N -0.278 119.507 119.800 -0.026 0.000 2.454 435 Q HA 0.502 4.842 4.340 0.000 0.000 0.247 435 Q C 0.086 176.088 176.000 0.002 0.000 1.028 435 Q CA 0.277 56.068 55.803 -0.020 0.000 0.910 435 Q CB 0.319 29.072 28.738 0.025 0.000 1.276 435 Q HN 0.460 nan 8.270 nan 0.000 0.489 436 T N 1.082 115.637 114.554 0.002 0.000 2.934 436 T HA 0.304 4.654 4.350 0.000 0.000 0.306 436 T C 1.106 175.832 174.700 0.042 0.000 1.042 436 T CA 0.700 62.810 62.100 0.016 0.000 1.145 436 T CB 0.256 69.131 68.868 0.011 0.000 0.982 436 T HN 0.993 nan 8.240 nan 0.000 0.544 437 G N 1.981 110.809 108.800 0.047 0.000 2.205 437 G HA2 -0.354 3.606 3.960 0.000 0.000 0.261 437 G HA3 -0.354 3.606 3.960 0.000 0.000 0.261 437 G C 1.239 176.181 174.900 0.070 0.000 0.980 437 G CA 0.821 45.959 45.100 0.065 0.000 0.632 437 G HN 1.007 nan 8.290 nan 0.000 0.533 438 S N -0.828 114.907 115.700 0.059 0.000 2.436 438 S HA 0.415 4.885 4.470 0.000 0.000 0.228 438 S C 2.068 176.680 174.600 0.020 0.000 1.014 438 S CA 1.740 59.968 58.200 0.046 0.000 0.950 438 S CB 0.282 63.517 63.200 0.058 0.000 0.784 438 S HN 2.264 nan 8.310 nan 0.000 0.504 439 G N 0.640 109.461 108.800 0.035 0.000 2.902 439 G HA2 -0.102 3.858 3.960 0.000 0.000 0.215 439 G HA3 -0.102 3.858 3.960 0.000 0.000 0.215 439 G C 0.755 175.703 174.900 0.080 0.000 0.976 439 G CA 0.085 45.208 45.100 0.039 0.000 0.794 439 G HN 0.343 nan 8.290 nan 0.000 0.557 440 K N 0.488 120.932 120.400 0.073 0.000 2.001 440 K HA -0.177 4.143 4.320 0.000 0.000 0.223 440 K C 2.526 179.162 176.600 0.060 0.000 1.055 440 K CA 2.456 58.786 56.287 0.073 0.000 0.965 440 K CB -0.623 31.916 32.500 0.065 0.000 0.730 440 K HN 0.305 nan 8.250 nan 0.000 0.449 441 T N 0.367 114.958 114.554 0.062 0.000 2.720 441 T HA -0.220 4.131 4.350 0.000 0.000 0.268 441 T C 1.700 176.423 174.700 0.039 0.000 1.037 441 T CA 1.618 63.745 62.100 0.044 0.000 1.144 441 T CB -0.508 68.388 68.868 0.046 0.000 0.864 441 T HN 0.301 nan 8.240 nan 0.000 0.444 442 Y N 2.069 122.345 120.300 -0.040 0.000 2.333 442 Y HA -0.151 4.399 4.550 0.000 0.000 0.290 442 Y C 2.402 178.244 175.900 -0.097 0.000 1.144 442 Y CA 1.151 59.216 58.100 -0.059 0.000 1.228 442 Y CB -0.594 37.836 38.460 -0.052 0.000 0.985 442 Y HN 0.136 nan 8.280 nan 0.000 0.542 443 T N 0.352 114.917 114.554 0.019 0.000 2.809 443 T HA -0.110 4.240 4.350 0.000 0.000 0.260 443 T C 1.854 176.428 174.700 -0.211 0.000 1.039 443 T CA 1.463 63.486 62.100 -0.128 0.000 1.141 443 T CB -0.094 68.688 68.868 -0.145 0.000 0.869 443 T HN 0.199 nan 8.240 nan 0.000 0.437 444 M N 1.599 121.120 119.600 -0.132 0.000 2.073 444 M HA 0.008 4.488 4.480 0.000 0.000 0.259 444 M C 1.942 178.168 176.300 -0.123 0.000 1.079 444 M CA 1.565 56.800 55.300 -0.107 0.000 1.131 444 M CB -1.082 31.492 32.600 -0.043 0.000 1.316 444 M HN 0.160 nan 8.290 nan 0.000 0.415 445 D N -0.636 119.696 120.400 -0.114 0.000 2.107 445 D HA 0.174 4.814 4.640 0.000 0.000 0.204 445 D C 1.405 177.578 176.300 -0.211 0.000 0.978 445 D CA 1.512 55.441 54.000 -0.120 0.000 0.852 445 D CB 0.045 40.799 40.800 -0.076 0.000 1.008 445 D HN 0.425 nan 8.370 nan 0.000 0.458 446 G N 0.050 108.670 108.800 -0.299 0.000 2.466 446 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 446 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 446 G C -1.030 173.649 174.900 -0.368 0.000 1.237 446 G CA -0.165 44.603 45.100 -0.554 0.000 0.954 446 G HN 0.467 nan 8.290 nan 0.000 0.580 447 V N 2.585 122.301 119.914 -0.330 0.000 2.888 447 V HA 0.691 4.811 4.120 0.000 0.000 0.309 447 V C -1.216 174.820 176.094 -0.098 0.000 1.114 447 V CA -0.663 61.559 62.300 -0.131 0.000 0.940 447 V CB 2.277 34.092 31.823 -0.013 0.000 1.021 447 V HN 0.763 nan 8.190 nan 0.000 0.426 448 P HA -0.247 nan 4.420 nan 0.000 0.218 448 P C 0.964 178.238 177.300 -0.043 0.000 1.152 448 P CA 1.862 64.937 63.100 -0.043 0.000 0.857 448 P CB 0.409 32.099 31.700 -0.017 0.000 0.787 449 E N -0.415 119.769 120.200 -0.026 0.000 2.110 449 E HA -0.025 4.325 4.350 0.000 0.000 0.193 449 E C 0.922 177.504 176.600 -0.029 0.000 0.988 449 E CA 0.786 57.178 56.400 -0.014 0.000 0.804 449 E CB -0.170 29.539 29.700 0.015 0.000 0.745 449 E HN 0.094 nan 8.360 nan 0.000 0.458 450 S N 0.547 116.214 115.700 -0.056 0.000 2.673 450 S HA 0.271 4.741 4.470 0.000 0.000 0.256 450 S C -0.559 173.917 174.600 -0.207 0.000 1.141 450 S CA -0.908 57.237 58.200 -0.091 0.000 1.109 450 S CB 0.671 63.861 63.200 -0.017 0.000 1.101 450 S HN 0.176 nan 8.310 nan 0.000 0.471 451 V N 3.339 123.133 119.914 -0.200 0.000 3.051 451 V HA 0.894 5.014 4.120 0.000 0.000 0.306 451 V C 1.099 177.008 176.094 -0.307 0.000 1.083 451 V CA 0.248 62.399 62.300 -0.248 0.000 1.104 451 V CB 0.446 32.150 31.823 -0.200 0.000 1.027 451 V HN 0.775 nan 8.190 nan 0.000 0.483 452 G N 1.034 109.646 108.800 -0.312 0.000 2.606 452 G HA2 0.430 4.390 3.960 0.000 0.000 0.262 452 G HA3 0.430 4.390 3.960 0.000 0.000 0.262 452 G C 0.740 175.494 174.900 -0.244 0.000 1.394 452 G CA -0.110 44.809 45.100 -0.302 0.000 1.044 452 G HN 0.769 nan 8.290 nan 0.000 0.553 453 V N 0.386 120.195 119.914 -0.175 0.000 2.233 453 V HA -0.198 3.922 4.120 0.000 0.000 0.247 453 V C 2.846 178.920 176.094 -0.034 0.000 1.050 453 V CA 1.886 64.164 62.300 -0.037 0.000 1.010 453 V CB -0.819 30.990 31.823 -0.022 0.000 0.637 453 V HN 0.547 nan 8.190 nan 0.000 0.444 454 I N 0.070 120.605 120.570 -0.059 0.000 2.099 454 I HA -0.194 3.976 4.170 0.000 0.000 0.239 454 I C -0.018 176.058 176.117 -0.069 0.000 1.066 454 I CA 1.934 63.208 61.300 -0.042 0.000 1.324 454 I CB -1.950 36.030 38.000 -0.032 0.000 1.037 454 I HN 0.346 nan 8.210 nan 0.000 0.401 455 P HA -0.147 nan 4.420 nan 0.000 0.216 455 P C 1.519 178.710 177.300 -0.181 0.000 1.150 455 P CA 1.576 64.610 63.100 -0.109 0.000 0.837 455 P CB -0.070 31.555 31.700 -0.126 0.000 0.786 456 R N -1.414 118.874 120.500 -0.354 0.000 2.115 456 R HA -0.030 4.310 4.340 0.000 0.000 0.230 456 R C 2.133 178.155 176.300 -0.463 0.000 1.111 456 R CA 1.554 57.238 56.100 -0.692 0.000 0.976 456 R CB -1.069 28.307 30.300 -1.539 0.000 0.870 456 R HN 0.192 nan 8.270 nan 0.000 0.445 457 T N 0.294 114.780 114.554 -0.113 0.000 2.777 457 T HA -0.082 4.268 4.350 0.000 0.000 0.266 457 T C 1.911 176.631 174.700 0.034 0.000 1.040 457 T CA 1.168 63.352 62.100 0.139 0.000 1.141 457 T CB -0.089 68.856 68.868 0.127 0.000 0.868 457 T HN -0.013 nan 8.240 nan 0.000 0.444 458 V N 2.170 122.083 119.914 -0.001 0.000 2.407 458 V HA -0.161 3.959 4.120 0.000 0.000 0.248 458 V C 2.324 178.500 176.094 0.137 0.000 1.055 458 V CA 1.631 63.955 62.300 0.040 0.000 1.049 458 V CB -0.507 31.394 31.823 0.129 0.000 0.662 458 V HN 0.460 nan 8.190 nan 0.000 0.455 459 D N -0.273 120.172 120.400 0.074 0.000 2.144 459 D HA -0.130 4.510 4.640 0.000 0.000 0.200 459 D C 1.995 178.353 176.300 0.097 0.000 0.978 459 D CA 0.992 55.047 54.000 0.092 0.000 0.833 459 D CB -0.083 40.709 40.800 -0.014 0.000 0.961 459 D HN 0.305 nan 8.370 nan 0.000 0.470 460 L N 0.833 122.103 121.223 0.079 0.000 2.027 460 L HA -0.120 4.220 4.340 0.000 0.000 0.206 460 L C 2.124 179.020 176.870 0.043 0.000 1.074 460 L CA 1.096 56.001 54.840 0.108 0.000 0.745 460 L CB -0.746 41.451 42.059 0.229 0.000 0.898 460 L HN -0.035 nan 8.230 nan 0.000 0.433 461 L N -0.887 120.320 121.223 -0.027 0.000 1.951 461 L HA -0.282 4.058 4.340 0.000 0.000 0.222 461 L C 2.555 179.326 176.870 -0.164 0.000 1.078 461 L CA 2.078 56.811 54.840 -0.179 0.000 0.778 461 L CB -1.583 40.263 42.059 -0.354 0.000 0.893 461 L HN 0.204 nan 8.230 nan 0.000 0.436 462 F N 0.049 119.998 119.950 -0.001 0.000 2.161 462 F HA -0.230 4.297 4.527 0.000 0.000 0.300 462 F C 2.553 178.366 175.800 0.021 0.000 1.089 462 F CA 1.437 59.446 58.000 0.014 0.000 1.282 462 F CB -0.664 38.347 39.000 0.019 0.000 1.010 462 F HN 0.257 nan 8.300 nan 0.000 0.485 463 D N -0.512 119.996 120.400 0.180 0.000 2.117 463 D HA -0.102 4.539 4.640 0.000 0.000 0.198 463 D C 2.362 178.708 176.300 0.077 0.000 0.982 463 D CA 1.331 55.398 54.000 0.112 0.000 0.828 463 D CB -0.058 40.790 40.800 0.080 0.000 0.967 463 D HN 0.173 nan 8.370 nan 0.000 0.464 464 S N 0.555 116.286 115.700 0.052 0.000 2.345 464 S HA -0.074 4.396 4.470 0.000 0.000 0.220 464 S C 2.262 176.946 174.600 0.140 0.000 1.031 464 S CA 0.383 58.610 58.200 0.045 0.000 0.996 464 S CB -0.153 63.060 63.200 0.022 0.000 0.882 464 S HN 0.244 nan 8.310 nan 0.000 0.445 465 I N 1.702 122.311 120.570 0.065 0.000 2.145 465 I HA -0.299 3.871 4.170 0.000 0.000 0.244 465 I C 2.823 179.076 176.117 0.227 0.000 1.075 465 I CA 1.463 62.814 61.300 0.083 0.000 1.332 465 I CB -0.317 37.685 38.000 0.004 0.000 1.033 465 I HN 0.269 nan 8.210 nan 0.000 0.410 466 R N 1.072 121.683 120.500 0.185 0.000 2.080 466 R HA -0.185 4.155 4.340 0.000 0.000 0.236 466 R C 2.272 178.662 176.300 0.150 0.000 1.137 466 R CA 2.029 58.229 56.100 0.167 0.000 0.943 466 R CB -0.771 29.609 30.300 0.133 0.000 0.846 466 R HN 0.428 nan 8.270 nan 0.000 0.431 467 G N -0.346 108.518 108.800 0.106 0.000 2.418 467 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 467 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 467 G C 1.133 176.083 174.900 0.083 0.000 1.158 467 G CA 0.740 45.869 45.100 0.048 0.000 0.771 467 G HN 0.386 nan 8.290 nan 0.000 0.545 468 Y N 1.179 121.547 120.300 0.113 0.000 2.228 468 Y HA -0.177 4.374 4.550 0.000 0.000 0.285 468 Y C 3.025 179.096 175.900 0.286 0.000 1.178 468 Y CA 1.546 59.776 58.100 0.217 0.000 1.202 468 Y CB -0.126 38.501 38.460 0.278 0.000 0.974 468 Y HN 0.121 nan 8.280 nan 0.000 0.527 469 R N -0.150 120.571 120.500 0.367 0.000 2.117 469 R HA -0.197 4.144 4.340 0.000 0.000 0.243 469 R C 1.575 177.993 176.300 0.198 0.000 1.143 469 R CA 1.435 57.693 56.100 0.262 0.000 0.968 469 R CB -0.415 29.996 30.300 0.184 0.000 0.863 469 R HN 0.372 nan 8.270 nan 0.000 0.444 470 N N 0.499 119.298 118.700 0.164 0.000 2.635 470 N HA -0.111 4.629 4.740 0.000 0.000 0.191 470 N C 0.843 176.446 175.510 0.155 0.000 1.155 470 N CA 0.947 54.070 53.050 0.122 0.000 0.927 470 N CB 0.129 38.664 38.487 0.081 0.000 0.976 470 N HN 0.156 nan 8.380 nan 0.000 0.448 471 L N -1.414 119.959 121.223 0.249 0.000 2.731 471 L HA 0.322 4.663 4.340 0.000 0.000 0.240 471 L C 1.395 178.463 176.870 0.330 0.000 1.120 471 L CA 0.243 55.293 54.840 0.350 0.000 0.913 471 L CB 0.179 42.545 42.059 0.513 0.000 1.213 471 L HN 0.159 nan 8.230 nan 0.000 0.515 472 G N -1.906 106.986 108.800 0.153 0.000 2.141 472 G HA2 -0.274 3.687 3.960 0.000 0.000 0.231 472 G HA3 -0.274 3.687 3.960 0.000 0.000 0.231 472 G C -0.301 174.356 174.900 -0.406 0.000 0.984 472 G CA -0.466 44.510 45.100 -0.206 0.000 0.660 472 G HN 0.168 nan 8.290 nan 0.000 0.525 473 W N 0.370 121.706 121.300 0.061 0.000 2.390 473 W HA 0.690 5.350 4.660 0.000 0.000 0.312 473 W C 0.237 176.776 176.519 0.033 0.000 1.123 473 W CA -0.711 56.666 57.345 0.052 0.000 1.202 473 W CB 1.418 30.998 29.460 0.200 0.000 1.251 473 W HN 0.091 nan 8.180 nan 0.000 0.511 474 E N 2.725 123.001 120.200 0.127 0.000 2.114 474 E HA 0.301 4.651 4.350 0.000 0.000 0.266 474 E C -1.545 175.086 176.600 0.051 0.000 0.896 474 E CA -0.734 55.734 56.400 0.114 0.000 0.750 474 E CB 0.468 30.188 29.700 0.034 0.000 1.121 474 E HN 0.285 nan 8.360 nan 0.000 0.413 475 Y N 1.677 122.048 120.300 0.119 0.000 2.376 475 Y HA 0.390 4.940 4.550 0.000 0.000 0.325 475 Y C 0.392 176.324 175.900 0.052 0.000 1.199 475 Y CA -0.374 57.758 58.100 0.054 0.000 1.206 475 Y CB 1.522 39.966 38.460 -0.028 0.000 1.229 475 Y HN 0.437 nan 8.280 nan 0.000 0.480 476 E N 2.953 123.264 120.200 0.185 0.000 2.292 476 E HA 0.510 4.860 4.350 0.000 0.000 0.272 476 E C -1.854 174.805 176.600 0.098 0.000 0.881 476 E CA -0.566 55.910 56.400 0.127 0.000 0.754 476 E CB 1.283 31.035 29.700 0.087 0.000 1.201 476 E HN 0.620 nan 8.360 nan 0.000 0.425 477 I N 3.506 124.117 120.570 0.068 0.000 2.354 477 I HA 0.327 4.497 4.170 0.000 0.000 0.292 477 I C -0.525 175.605 176.117 0.021 0.000 0.989 477 I CA -0.997 60.308 61.300 0.008 0.000 1.188 477 I CB 1.497 39.455 38.000 -0.069 0.000 1.342 477 I HN 0.254 nan 8.210 nan 0.000 0.457 478 K N 5.322 125.721 120.400 -0.000 0.000 2.263 478 K HA 0.637 4.957 4.320 0.000 0.000 0.272 478 K C -0.534 176.042 176.600 -0.041 0.000 1.033 478 K CA -0.229 56.061 56.287 0.005 0.000 0.884 478 K CB 1.604 34.110 32.500 0.010 0.000 1.107 478 K HN 0.652 nan 8.250 nan 0.000 0.460 479 A N 2.164 124.969 122.820 -0.024 0.000 2.312 479 A HA 0.756 5.076 4.320 0.000 0.000 0.328 479 A C -0.456 177.090 177.584 -0.063 0.000 1.158 479 A CA -0.437 51.539 52.037 -0.101 0.000 0.821 479 A CB 1.086 20.098 19.000 0.020 0.000 1.170 479 A HN 0.591 nan 8.150 nan 0.000 0.490 480 T N 0.948 115.326 114.554 -0.294 0.000 3.291 480 T HA 0.600 4.950 4.350 0.000 0.000 0.344 480 T C -1.794 172.716 174.700 -0.315 0.000 1.293 480 T CA -0.403 61.643 62.100 -0.089 0.000 1.108 480 T CB 0.133 68.964 68.868 -0.061 0.000 1.231 480 T HN 0.509 nan 8.240 nan 0.000 0.474 481 F N 4.871 124.813 119.950 -0.014 0.000 2.551 481 F HA 0.905 5.432 4.527 0.000 0.000 0.316 481 F C -0.317 175.486 175.800 0.006 0.000 1.089 481 F CA -1.079 56.916 58.000 -0.009 0.000 0.915 481 F CB 1.924 40.914 39.000 -0.017 0.000 1.186 481 F HN 0.728 nan 8.300 nan 0.000 0.456 482 L N -0.911 120.423 121.223 0.185 0.000 2.720 482 L HA 0.797 5.137 4.340 0.000 0.000 0.261 482 L C -1.258 175.699 176.870 0.144 0.000 1.046 482 L CA -0.933 53.995 54.840 0.146 0.000 0.886 482 L CB 1.954 44.074 42.059 0.102 0.000 1.493 482 L HN 0.640 nan 8.230 nan 0.000 0.407 483 E N 0.112 120.414 120.200 0.169 0.000 2.392 483 E HA 0.802 5.152 4.350 0.000 0.000 0.269 483 E C -1.659 175.077 176.600 0.227 0.000 0.924 483 E CA -0.936 55.565 56.400 0.167 0.000 0.784 483 E CB 2.463 32.227 29.700 0.108 0.000 1.292 483 E HN 0.724 nan 8.360 nan 0.000 0.447 484 I N 3.796 124.481 120.570 0.192 0.000 2.595 484 I HA 0.151 4.321 4.170 0.000 0.000 0.276 484 I C -0.602 175.565 176.117 0.083 0.000 1.109 484 I CA -0.494 60.919 61.300 0.189 0.000 1.084 484 I CB 0.881 38.980 38.000 0.166 0.000 1.206 484 I HN 0.667 nan 8.210 nan 0.000 0.486 485 Y N 5.497 125.823 120.300 0.043 0.000 2.314 485 Y HA 0.046 4.596 4.550 0.000 0.000 0.259 485 Y C 1.321 177.204 175.900 -0.029 0.000 1.052 485 Y CA 1.398 59.465 58.100 -0.054 0.000 1.056 485 Y CB 0.272 38.659 38.460 -0.121 0.000 1.023 485 Y HN 0.561 nan 8.280 nan 0.000 0.471 486 N N 1.263 120.173 118.700 0.350 0.000 3.228 486 N HA 0.115 4.855 4.740 0.000 0.000 0.289 486 N C -1.170 174.427 175.510 0.145 0.000 1.419 486 N CA 0.177 53.331 53.050 0.173 0.000 1.088 486 N CB -0.277 38.410 38.487 0.334 0.000 1.357 486 N HN 0.302 nan 8.380 nan 0.000 0.504 487 E N -0.866 119.385 120.200 0.084 0.000 2.722 487 E HA -0.163 4.187 4.350 0.000 0.000 0.265 487 E C -1.086 175.577 176.600 0.105 0.000 1.081 487 E CA 0.561 57.013 56.400 0.086 0.000 0.781 487 E CB -1.606 28.134 29.700 0.068 0.000 1.372 487 E HN 0.277 nan 8.360 nan 0.000 0.423 488 V N 1.182 121.195 119.914 0.164 0.000 2.531 488 V HA 0.307 4.427 4.120 0.000 0.000 0.301 488 V C 0.110 176.275 176.094 0.120 0.000 1.034 488 V CA -0.884 61.470 62.300 0.091 0.000 0.865 488 V CB 1.683 33.553 31.823 0.079 0.000 0.995 488 V HN 0.041 nan 8.190 nan 0.000 0.424 489 L N 5.879 127.085 121.223 -0.030 0.000 2.349 489 L HA 0.444 4.784 4.340 0.000 0.000 0.275 489 L C -0.731 176.071 176.870 -0.114 0.000 1.115 489 L CA 0.203 55.059 54.840 0.026 0.000 0.820 489 L CB -0.094 41.957 42.059 -0.014 0.000 1.135 489 L HN 0.466 nan 8.230 nan 0.000 0.445 490 Y N 0.832 121.151 120.300 0.031 0.000 2.361 490 Y HA 0.328 4.879 4.550 0.000 0.000 0.337 490 Y C 0.116 176.030 175.900 0.023 0.000 0.965 490 Y CA -1.322 56.790 58.100 0.020 0.000 1.091 490 Y CB 1.460 39.932 38.460 0.020 0.000 1.182 490 Y HN 0.531 nan 8.280 nan 0.000 0.450 491 D N 2.498 122.978 120.400 0.135 0.000 2.372 491 D HA 0.155 4.795 4.640 0.000 0.000 0.243 491 D C 0.120 176.481 176.300 0.101 0.000 1.121 491 D CA 0.291 54.349 54.000 0.096 0.000 0.898 491 D CB 1.209 42.038 40.800 0.049 0.000 1.202 491 D HN 0.703 nan 8.370 nan 0.000 0.428 492 L N 2.891 124.166 121.223 0.086 0.000 2.906 492 L HA 0.188 4.529 4.340 0.000 0.000 0.255 492 L C 1.263 178.102 176.870 -0.052 0.000 1.166 492 L CA -0.056 54.801 54.840 0.030 0.000 0.977 492 L CB 0.436 42.524 42.059 0.048 0.000 1.313 492 L HN 0.300 nan 8.230 nan 0.000 0.549 493 L N -0.794 120.414 121.223 -0.025 0.000 2.808 493 L HA 0.234 4.574 4.340 0.000 0.000 0.246 493 L C 0.683 177.537 176.870 -0.028 0.000 1.153 493 L CA 0.045 54.844 54.840 -0.068 0.000 0.956 493 L CB 0.565 42.606 42.059 -0.030 0.000 1.270 493 L HN 0.258 nan 8.230 nan 0.000 0.528 494 S N -2.942 112.753 115.700 -0.008 0.000 2.685 494 S HA 0.406 4.876 4.470 0.000 0.000 0.282 494 S C -0.128 174.475 174.600 0.005 0.000 1.159 494 S CA -0.704 57.497 58.200 0.002 0.000 0.833 494 S CB 1.964 65.171 63.200 0.013 0.000 1.151 494 S HN 0.116 nan 8.310 nan 0.000 0.485 495 N N -0.176 118.529 118.700 0.007 0.000 2.419 495 N HA 0.123 4.863 4.740 0.000 0.000 0.216 495 N C -0.316 175.203 175.510 0.015 0.000 1.118 495 N CA -0.178 52.878 53.050 0.010 0.000 0.850 495 N CB 0.299 38.787 38.487 0.002 0.000 1.292 495 N HN 0.825 nan 8.380 nan 0.000 0.467 496 E N 2.671 122.877 120.200 0.010 0.000 2.415 496 E HA -0.104 4.246 4.350 0.000 0.000 0.260 496 E C -0.484 176.120 176.600 0.006 0.000 1.016 496 E CA 0.221 56.625 56.400 0.007 0.000 0.924 496 E CB 0.525 30.227 29.700 0.004 0.000 0.961 496 E HN 0.082 nan 8.360 nan 0.000 0.459 497 Q N 3.674 123.477 119.800 0.005 0.000 2.313 497 Q HA 0.068 4.408 4.340 0.000 0.000 0.266 497 Q C -0.663 175.321 176.000 -0.027 0.000 0.989 497 Q CA 0.506 56.306 55.803 -0.007 0.000 0.890 497 Q CB 0.837 29.573 28.738 -0.003 0.000 1.200 497 Q HN 0.628 nan 8.270 nan 0.000 0.396 498 K N 1.635 122.005 120.400 -0.051 0.000 2.525 498 K HA 0.422 4.742 4.320 0.000 0.000 0.254 498 K C -1.328 175.218 176.600 -0.091 0.000 0.934 498 K CA -0.881 55.373 56.287 -0.055 0.000 0.802 498 K CB 1.464 33.941 32.500 -0.039 0.000 1.295 498 K HN 0.208 nan 8.250 nan 0.000 0.433 499 D N 4.350 124.700 120.400 -0.083 0.000 2.295 499 D HA 0.243 4.883 4.640 0.000 0.000 0.248 499 D C -0.039 176.209 176.300 -0.087 0.000 1.154 499 D CA 0.037 53.976 54.000 -0.102 0.000 0.857 499 D CB 1.000 41.752 40.800 -0.079 0.000 1.117 499 D HN 0.437 nan 8.370 nan 0.000 0.468 500 M N 1.202 120.738 119.600 -0.106 0.000 2.654 500 M HA 0.469 4.949 4.480 0.000 0.000 0.310 500 M C 0.158 176.405 176.300 -0.088 0.000 1.211 500 M CA -0.716 54.524 55.300 -0.101 0.000 0.947 500 M CB 2.043 34.576 32.600 -0.112 0.000 1.647 500 M HN 0.028 nan 8.290 nan 0.000 0.481 501 E N 1.307 121.452 120.200 -0.091 0.000 2.375 501 E HA 0.442 4.792 4.350 0.000 0.000 0.280 501 E C -1.723 174.824 176.600 -0.089 0.000 0.972 501 E CA -0.491 55.868 56.400 -0.068 0.000 0.782 501 E CB 2.285 31.971 29.700 -0.022 0.000 1.229 501 E HN 0.661 nan 8.360 nan 0.000 0.439 502 I N 3.330 123.829 120.570 -0.118 0.000 2.436 502 I HA 0.194 4.365 4.170 0.000 0.000 0.289 502 I C 0.581 176.660 176.117 -0.064 0.000 1.083 502 I CA 0.373 61.555 61.300 -0.196 0.000 1.372 502 I CB 0.254 37.923 38.000 -0.552 0.000 1.408 502 I HN 0.062 nan 8.210 nan 0.000 0.516 503 R N 5.593 126.129 120.500 0.059 0.000 2.795 503 R HA 0.583 4.924 4.340 0.000 0.000 0.275 503 R C -0.771 175.627 176.300 0.163 0.000 0.981 503 R CA -1.174 55.016 56.100 0.150 0.000 0.917 503 R CB 2.058 32.487 30.300 0.214 0.000 1.202 503 R HN 0.469 nan 8.270 nan 0.000 0.469 504 M N 1.546 121.209 119.600 0.105 0.000 2.234 504 M HA 0.025 4.506 4.480 0.000 0.000 0.326 504 M C 0.431 176.733 176.300 0.002 0.000 1.077 504 M CA 0.652 55.986 55.300 0.056 0.000 1.052 504 M CB 0.267 32.887 32.600 0.033 0.000 1.607 504 M HN 0.670 nan 8.290 nan 0.000 0.445 505 A N 2.671 125.480 122.820 -0.019 0.000 2.304 505 A HA 0.306 4.626 4.320 0.000 0.000 0.301 505 A C 0.871 178.382 177.584 -0.121 0.000 1.132 505 A CA -0.706 51.275 52.037 -0.093 0.000 0.819 505 A CB 0.711 19.696 19.000 -0.024 0.000 1.094 505 A HN 0.998 nan 8.150 nan 0.000 0.492 506 K N 0.872 121.157 120.400 -0.191 0.000 1.976 506 K HA -0.209 4.112 4.320 0.000 0.000 0.233 506 K C 0.376 176.929 176.600 -0.079 0.000 1.032 506 K CA 2.252 58.454 56.287 -0.142 0.000 1.032 506 K CB -0.197 32.219 32.500 -0.139 0.000 0.733 506 K HN 0.786 nan 8.250 nan 0.000 0.448 507 N N 1.643 120.307 118.700 -0.060 0.000 2.652 507 N HA -0.021 4.719 4.740 0.000 0.000 0.259 507 N C -0.701 174.792 175.510 -0.029 0.000 1.240 507 N CA 0.324 53.352 53.050 -0.038 0.000 0.951 507 N CB -0.238 38.231 38.487 -0.029 0.000 1.281 507 N HN 0.252 nan 8.380 nan 0.000 0.507 508 N N 0.515 119.197 118.700 -0.030 0.000 4.849 508 N HA -0.055 4.685 4.740 0.000 0.000 0.165 508 N C 0.188 175.688 175.510 -0.016 0.000 1.128 508 N CA -0.207 52.831 53.050 -0.020 0.000 1.014 508 N CB 0.569 39.045 38.487 -0.017 0.000 1.597 508 N HN 0.005 nan 8.380 nan 0.000 0.955 509 K N 1.239 121.633 120.400 -0.011 0.000 2.442 509 K HA 0.127 4.447 4.320 0.000 0.000 0.198 509 K C 0.871 177.471 176.600 0.001 0.000 1.042 509 K CA 1.148 57.434 56.287 -0.002 0.000 0.958 509 K CB 0.079 32.581 32.500 0.003 0.000 0.766 509 K HN 0.394 nan 8.250 nan 0.000 0.474 510 N N 0.267 118.961 118.700 -0.010 0.000 2.392 510 N HA -0.035 4.705 4.740 0.000 0.000 0.177 510 N C -0.095 175.399 175.510 -0.027 0.000 1.066 510 N CA -0.077 52.958 53.050 -0.024 0.000 0.895 510 N CB 0.303 38.774 38.487 -0.028 0.000 0.988 510 N HN 0.209 nan 8.380 nan 0.000 0.457 511 D N 0.093 120.487 120.400 -0.011 0.000 2.423 511 D HA 0.263 4.903 4.640 0.000 0.000 0.255 511 D C -0.617 175.695 176.300 0.020 0.000 1.174 511 D CA -0.240 53.758 54.000 -0.003 0.000 1.008 511 D CB 1.157 41.957 40.800 0.001 0.000 1.101 511 D HN -0.220 nan 8.370 nan 0.000 0.516 512 I N 0.733 121.322 120.570 0.031 0.000 2.797 512 I HA 0.394 4.564 4.170 0.000 0.000 0.307 512 I C -1.129 175.065 176.117 0.128 0.000 1.033 512 I CA -0.724 60.607 61.300 0.051 0.000 1.071 512 I CB 1.653 39.652 38.000 -0.000 0.000 1.255 512 I HN 0.283 nan 8.210 nan 0.000 0.445 513 Y N 4.365 124.635 120.300 -0.049 0.000 2.358 513 Y HA 0.601 5.151 4.550 0.000 0.000 0.324 513 Y C -1.744 174.127 175.900 -0.049 0.000 1.123 513 Y CA -0.790 57.288 58.100 -0.038 0.000 1.067 513 Y CB 1.444 39.891 38.460 -0.022 0.000 1.230 513 Y HN 0.217 nan 8.280 nan 0.000 0.429 514 V N 6.476 126.150 119.914 -0.400 0.000 2.333 514 V HA 0.297 4.418 4.120 0.000 0.000 0.274 514 V C -0.257 175.451 176.094 -0.644 0.000 1.028 514 V CA -0.376 61.693 62.300 -0.385 0.000 0.851 514 V CB 1.203 32.900 31.823 -0.210 0.000 1.000 514 V HN 0.839 nan 8.190 nan 0.000 0.456 515 S N 3.973 119.333 115.700 -0.565 0.000 2.528 515 S HA 0.367 4.837 4.470 0.000 0.000 0.277 515 S C 0.552 175.016 174.600 -0.226 0.000 1.297 515 S CA -0.053 57.866 58.200 -0.467 0.000 1.052 515 S CB 0.169 63.262 63.200 -0.178 0.000 0.917 515 S HN 0.910 nan 8.310 nan 0.000 0.492 516 N N -0.557 118.042 118.700 -0.169 0.000 2.994 516 N HA -0.161 4.579 4.740 0.000 0.000 0.221 516 N C -0.261 175.206 175.510 -0.072 0.000 0.900 516 N CA 0.702 53.702 53.050 -0.084 0.000 1.008 516 N CB -1.168 37.280 38.487 -0.064 0.000 1.053 516 N HN 0.794 nan 8.380 nan 0.000 0.580 517 I N 1.542 122.051 120.570 -0.101 0.000 2.764 517 I HA 0.108 4.278 4.170 0.000 0.000 0.294 517 I C 0.356 176.463 176.117 -0.015 0.000 1.045 517 I CA 0.154 61.422 61.300 -0.053 0.000 1.340 517 I CB 0.928 38.887 38.000 -0.068 0.000 1.436 517 I HN -0.081 nan 8.210 nan 0.000 0.567 518 T N 5.467 120.035 114.554 0.024 0.000 2.737 518 T HA 0.122 4.472 4.350 0.000 0.000 0.296 518 T C -0.204 174.540 174.700 0.073 0.000 0.922 518 T CA -0.139 61.992 62.100 0.052 0.000 1.079 518 T CB 0.047 68.955 68.868 0.067 0.000 0.892 518 T HN 0.524 nan 8.240 nan 0.000 0.514 519 E N 3.672 123.911 120.200 0.066 0.000 2.256 519 E HA 0.115 4.465 4.350 0.000 0.000 0.243 519 E C -0.445 176.212 176.600 0.095 0.000 0.925 519 E CA -0.622 55.820 56.400 0.070 0.000 0.748 519 E CB 0.429 30.158 29.700 0.048 0.000 1.206 519 E HN 0.413 nan 8.360 nan 0.000 0.428 520 E N 2.397 122.672 120.200 0.124 0.000 2.324 520 E HA 0.089 4.439 4.350 0.000 0.000 0.271 520 E C -0.581 176.095 176.600 0.127 0.000 1.028 520 E CA 0.077 56.566 56.400 0.148 0.000 0.890 520 E CB 1.473 31.263 29.700 0.149 0.000 1.004 520 E HN 0.348 nan 8.360 nan 0.000 0.431 521 T N 2.733 117.387 114.554 0.167 0.000 2.875 521 T HA 0.148 4.498 4.350 0.000 0.000 0.307 521 T C 0.431 175.265 174.700 0.223 0.000 1.013 521 T CA -0.488 61.703 62.100 0.151 0.000 0.970 521 T CB 0.268 69.216 68.868 0.135 0.000 0.986 521 T HN 0.143 nan 8.240 nan 0.000 0.536 522 V N 5.767 125.776 119.914 0.158 0.000 2.644 522 V HA -0.077 4.043 4.120 0.000 0.000 0.303 522 V C 1.474 177.792 176.094 0.372 0.000 1.058 522 V CA 0.331 62.759 62.300 0.213 0.000 1.228 522 V CB 0.121 32.054 31.823 0.183 0.000 0.861 522 V HN 0.745 nan 8.190 nan 0.000 0.484 523 L N 4.323 125.898 121.223 0.586 0.000 2.127 523 L HA 0.194 4.535 4.340 0.000 0.000 0.203 523 L C 0.619 177.624 176.870 0.224 0.000 1.080 523 L CA 1.946 56.969 54.840 0.304 0.000 0.768 523 L CB -0.115 42.018 42.059 0.123 0.000 0.924 523 L HN 1.081 nan 8.230 nan 0.000 0.444 524 D N -3.871 116.665 120.400 0.227 0.000 2.764 524 D HA 0.185 4.825 4.640 0.000 0.000 0.293 524 D C -2.409 173.781 176.300 -0.183 0.000 1.287 524 D CA -0.899 53.107 54.000 0.009 0.000 0.768 524 D CB 0.019 40.789 40.800 -0.050 0.000 1.288 524 D HN -0.260 nan 8.370 nan 0.000 0.426 525 P HA -0.175 nan 4.420 nan 0.000 0.219 525 P C 0.618 177.810 177.300 -0.180 0.000 1.146 525 P CA 1.002 63.664 63.100 -0.728 0.000 0.808 525 P CB 0.185 31.324 31.700 -0.936 0.000 0.779 526 N N -0.599 118.036 118.700 -0.108 0.000 2.106 526 N HA -0.170 4.570 4.740 0.000 0.000 0.188 526 N C 1.901 177.481 175.510 0.116 0.000 1.029 526 N CA 1.105 54.151 53.050 -0.007 0.000 0.848 526 N CB -1.159 37.314 38.487 -0.023 0.000 1.007 526 N HN 0.233 nan 8.380 nan 0.000 0.423 527 H N 1.466 120.550 119.070 0.023 0.000 2.352 527 H HA 0.011 4.567 4.556 0.000 0.000 0.299 527 H C 2.186 177.613 175.328 0.166 0.000 1.097 527 H CA 1.227 57.334 56.048 0.099 0.000 1.311 527 H CB -0.555 29.264 29.762 0.095 0.000 1.377 527 H HN 0.138 nan 8.280 nan 0.000 0.504 528 L N -0.167 121.130 121.223 0.125 0.000 2.027 528 L HA -0.133 4.207 4.340 0.000 0.000 0.206 528 L C 2.720 179.669 176.870 0.132 0.000 1.074 528 L CA 1.207 56.116 54.840 0.114 0.000 0.745 528 L CB -0.221 42.008 42.059 0.284 0.000 0.898 528 L HN 0.275 nan 8.230 nan 0.000 0.433 529 R N -1.270 119.304 120.500 0.124 0.000 2.117 529 R HA -0.267 4.073 4.340 0.000 0.000 0.243 529 R C 2.201 178.575 176.300 0.122 0.000 1.143 529 R CA 1.763 57.925 56.100 0.102 0.000 0.968 529 R CB -0.678 29.657 30.300 0.059 0.000 0.863 529 R HN 0.446 nan 8.270 nan 0.000 0.444 530 H N 1.028 120.131 119.070 0.056 0.000 2.321 530 H HA -0.033 4.523 4.556 0.000 0.000 0.300 530 H C 1.980 177.326 175.328 0.031 0.000 1.087 530 H CA 1.601 57.685 56.048 0.060 0.000 1.319 530 H CB -0.264 29.558 29.762 0.100 0.000 1.379 530 H HN 0.041 nan 8.280 nan 0.000 0.501 531 L N -0.504 120.685 121.223 -0.057 0.000 2.042 531 L HA -0.232 4.108 4.340 0.000 0.000 0.210 531 L C 2.633 179.237 176.870 -0.444 0.000 1.076 531 L CA 1.566 56.252 54.840 -0.257 0.000 0.749 531 L CB -0.417 41.574 42.059 -0.114 0.000 0.893 531 L HN 0.405 nan 8.230 nan 0.000 0.432 532 M N -1.496 118.009 119.600 -0.158 0.000 2.077 532 M HA -0.229 4.251 4.480 0.000 0.000 0.261 532 M C 2.451 178.669 176.300 -0.136 0.000 1.070 532 M CA 1.664 56.908 55.300 -0.093 0.000 1.125 532 M CB -1.102 31.561 32.600 0.105 0.000 1.339 532 M HN 0.342 nan 8.290 nan 0.000 0.409 533 H N 0.399 119.379 119.070 -0.149 0.000 2.319 533 H HA -0.134 4.423 4.556 0.000 0.000 0.299 533 H C 1.698 176.907 175.328 -0.199 0.000 1.092 533 H CA 2.183 58.151 56.048 -0.134 0.000 1.302 533 H CB 0.023 29.731 29.762 -0.090 0.000 1.373 533 H HN 0.280 nan 8.280 nan 0.000 0.497 534 T N 0.917 115.321 114.554 -0.251 0.000 2.720 534 T HA -0.131 4.219 4.350 0.000 0.000 0.268 534 T C 2.172 176.668 174.700 -0.339 0.000 1.037 534 T CA 1.301 63.206 62.100 -0.325 0.000 1.144 534 T CB -0.522 68.084 68.868 -0.436 0.000 0.864 534 T HN 0.519 nan 8.240 nan 0.000 0.444 535 A N 1.942 124.500 122.820 -0.436 0.000 1.835 535 A HA -0.112 4.208 4.320 0.000 0.000 0.215 535 A C 2.286 179.732 177.584 -0.229 0.000 1.199 535 A CA 1.337 53.130 52.037 -0.406 0.000 0.615 535 A CB -0.517 18.102 19.000 -0.634 0.000 0.838 535 A HN 0.182 nan 8.150 nan 0.000 0.444 536 K N -1.136 119.141 120.400 -0.204 0.000 2.173 536 K HA -0.224 4.096 4.320 0.000 0.000 0.207 536 K C 1.915 178.406 176.600 -0.182 0.000 1.046 536 K CA 1.952 58.145 56.287 -0.156 0.000 0.929 536 K CB -0.534 31.869 32.500 -0.161 0.000 0.720 536 K HN 0.509 nan 8.250 nan 0.000 0.453 537 M N 1.652 121.098 119.600 -0.257 0.000 2.255 537 M HA -0.212 4.268 4.480 0.000 0.000 0.260 537 M C 1.334 177.551 176.300 -0.137 0.000 1.069 537 M CA 1.808 56.974 55.300 -0.223 0.000 1.089 537 M CB -0.395 32.064 32.600 -0.235 0.000 1.269 537 M HN 0.096 nan 8.290 nan 0.000 0.434 538 N N -0.536 118.089 118.700 -0.124 0.000 2.520 538 N HA -0.112 4.628 4.740 0.000 0.000 0.185 538 N C 1.150 176.618 175.510 -0.070 0.000 1.068 538 N CA 0.548 53.548 53.050 -0.084 0.000 0.911 538 N CB -0.601 37.843 38.487 -0.072 0.000 0.961 538 N HN 0.441 nan 8.380 nan 0.000 0.446 539 R N 0.863 121.319 120.500 -0.074 0.000 2.346 539 R HA 0.140 4.480 4.340 0.000 0.000 0.208 539 R C 0.057 176.326 176.300 -0.050 0.000 1.052 539 R CA -0.067 56.002 56.100 -0.051 0.000 1.116 539 R CB -0.033 30.244 30.300 -0.038 0.000 1.003 539 R HN 0.087 nan 8.270 nan 0.000 0.482 551 S N 1.464 117.162 115.700 -0.003 0.000 2.988 551 S HA 0.229 4.699 4.470 0.000 0.000 0.237 551 S C 0.643 175.213 174.600 -0.050 0.000 0.989 551 S CA 0.196 58.387 58.200 -0.014 0.000 1.054 551 S CB -0.590 62.605 63.200 -0.008 0.000 0.818 551 S HN 0.517 nan 8.310 nan 0.000 0.526 552 R N 0.577 121.026 120.500 -0.086 0.000 2.549 552 R HA 0.212 4.552 4.340 0.000 0.000 0.399 552 R C -0.292 175.831 176.300 -0.295 0.000 0.964 552 R CA 0.233 56.215 56.100 -0.198 0.000 1.173 552 R CB 1.036 31.193 30.300 -0.239 0.000 1.535 552 R HN 0.466 nan 8.270 nan 0.000 0.551 553 S N -0.957 114.655 115.700 -0.147 0.000 2.568 553 S HA 0.457 4.928 4.470 0.000 0.000 0.293 553 S C -0.780 173.834 174.600 0.023 0.000 1.089 553 S CA -0.862 57.269 58.200 -0.115 0.000 0.945 553 S CB 1.348 64.550 63.200 0.003 0.000 1.077 553 S HN 0.244 nan 8.310 nan 0.000 0.485 554 H N 0.729 119.811 119.070 0.021 0.000 2.556 554 H HA 0.587 5.143 4.556 0.000 0.000 0.310 554 H C -0.067 175.297 175.328 0.061 0.000 1.057 554 H CA -0.679 55.396 56.048 0.046 0.000 1.264 554 H CB 1.290 31.093 29.762 0.069 0.000 1.404 554 H HN 0.880 nan 8.280 nan 0.000 0.462 555 A N 4.607 127.531 122.820 0.173 0.000 2.260 555 A HA 0.421 4.741 4.320 0.000 0.000 0.312 555 A C -0.315 177.318 177.584 0.083 0.000 1.321 555 A CA -0.530 51.576 52.037 0.116 0.000 0.928 555 A CB 0.128 19.180 19.000 0.085 0.000 1.158 555 A HN 0.472 nan 8.150 nan 0.000 0.542 556 V N 2.351 122.310 119.914 0.075 0.000 2.513 556 V HA 0.622 4.743 4.120 0.000 0.000 0.299 556 V C 0.222 176.303 176.094 -0.022 0.000 1.035 556 V CA -0.297 62.011 62.300 0.013 0.000 0.889 556 V CB 1.968 33.800 31.823 0.016 0.000 0.988 556 V HN 0.841 nan 8.190 nan 0.000 0.440 557 T N 4.848 119.341 114.554 -0.100 0.000 2.906 557 T HA 0.357 4.707 4.350 0.000 0.000 0.302 557 T C -0.580 173.960 174.700 -0.265 0.000 1.002 557 T CA -0.531 61.425 62.100 -0.241 0.000 0.988 557 T CB 0.864 69.607 68.868 -0.209 0.000 0.972 557 T HN 0.681 nan 8.240 nan 0.000 0.447 558 K N 4.168 124.382 120.400 -0.310 0.000 2.206 558 K HA 0.675 4.995 4.320 0.000 0.000 0.264 558 K C -1.426 175.022 176.600 -0.253 0.000 0.967 558 K CA -0.775 55.376 56.287 -0.227 0.000 0.844 558 K CB 0.771 33.180 32.500 -0.151 0.000 1.099 558 K HN 0.379 nan 8.250 nan 0.000 0.441 559 L N 3.383 124.496 121.223 -0.185 0.000 2.376 559 L HA 0.386 4.726 4.340 0.000 0.000 0.275 559 L C -0.564 176.243 176.870 -0.105 0.000 0.987 559 L CA -0.432 54.312 54.840 -0.160 0.000 0.828 559 L CB 1.832 43.792 42.059 -0.165 0.000 1.249 559 L HN 0.658 nan 8.230 nan 0.000 0.409 560 E N 4.235 124.389 120.200 -0.077 0.000 2.145 560 E HA 0.489 4.839 4.350 0.000 0.000 0.270 560 E C -1.328 175.261 176.600 -0.018 0.000 0.906 560 E CA -0.634 55.742 56.400 -0.041 0.000 0.761 560 E CB 1.034 30.720 29.700 -0.025 0.000 1.116 560 E HN 0.530 nan 8.360 nan 0.000 0.408 561 L N 6.387 127.608 121.223 -0.003 0.000 2.260 561 L HA 0.424 4.764 4.340 0.000 0.000 0.289 561 L C -0.164 176.763 176.870 0.095 0.000 1.057 561 L CA -0.554 54.324 54.840 0.064 0.000 0.811 561 L CB 0.542 42.626 42.059 0.042 0.000 1.184 561 L HN 0.550 nan 8.230 nan 0.000 0.429 562 I N 3.208 123.835 120.570 0.095 0.000 2.388 562 I HA 0.305 4.476 4.170 0.000 0.000 0.281 562 I C 0.774 176.827 176.117 -0.108 0.000 1.046 562 I CA -0.159 61.150 61.300 0.014 0.000 1.187 562 I CB 1.379 39.392 38.000 0.020 0.000 1.351 562 I HN 0.628 nan 8.210 nan 0.000 0.472 563 G N 5.937 114.547 108.800 -0.316 0.000 2.325 563 G HA2 0.572 4.533 3.960 0.000 0.000 0.298 563 G HA3 0.572 4.533 3.960 0.000 0.000 0.298 563 G C -0.341 174.564 174.900 0.008 0.000 1.134 563 G CA -0.531 44.112 45.100 -0.761 0.000 0.876 563 G HN 0.530 nan 8.290 nan 0.000 0.452 564 R N 1.255 121.777 120.500 0.036 0.000 2.409 564 R HA 0.219 4.559 4.340 0.000 0.000 0.313 564 R C -1.184 175.003 176.300 -0.187 0.000 0.953 564 R CA -0.816 55.290 56.100 0.009 0.000 0.849 564 R CB 1.671 31.949 30.300 -0.036 0.000 1.171 564 R HN 0.617 nan 8.270 nan 0.000 0.458 565 H N 2.671 121.367 119.070 -0.624 0.000 2.623 565 H HA 0.264 4.821 4.556 0.000 0.000 0.299 565 H C 0.278 175.335 175.328 -0.451 0.000 1.052 565 H CA -0.014 55.513 56.048 -0.868 0.000 1.231 565 H CB 1.582 30.397 29.762 -1.578 0.000 1.389 565 H HN 0.836 nan 8.280 nan 0.000 0.469 566 A N 4.636 127.251 122.820 -0.341 0.000 1.835 566 A HA -0.186 4.134 4.320 0.000 0.000 0.215 566 A C 1.989 179.499 177.584 -0.125 0.000 1.199 566 A CA 1.510 53.433 52.037 -0.189 0.000 0.615 566 A CB -0.359 18.536 19.000 -0.175 0.000 0.838 566 A HN 0.873 nan 8.150 nan 0.000 0.444 567 E N -1.049 119.072 120.200 -0.131 0.000 2.338 567 E HA -0.119 4.231 4.350 0.000 0.000 0.197 567 E C 1.318 177.866 176.600 -0.087 0.000 1.007 567 E CA 1.000 57.352 56.400 -0.080 0.000 0.849 567 E CB -0.051 29.605 29.700 -0.073 0.000 0.774 567 E HN 0.328 nan 8.360 nan 0.000 0.506 568 K N 0.269 120.630 120.400 -0.065 0.000 2.358 568 K HA 0.048 4.368 4.320 0.000 0.000 0.197 568 K C -0.042 176.409 176.600 -0.248 0.000 1.025 568 K CA 0.024 56.100 56.287 -0.352 0.000 1.104 568 K CB 0.634 32.509 32.500 -1.042 0.000 0.855 568 K HN 0.038 nan 8.250 nan 0.000 0.531 569 Q N 1.282 120.999 119.800 -0.139 0.000 2.439 569 Q HA -0.196 4.144 4.340 0.000 0.000 0.325 569 Q C -0.743 175.208 176.000 -0.083 0.000 1.372 569 Q CA 1.104 56.847 55.803 -0.100 0.000 0.909 569 Q CB -1.190 27.500 28.738 -0.081 0.000 1.167 569 Q HN 0.230 nan 8.270 nan 0.000 0.418 570 E N 0.191 120.335 120.200 -0.094 0.000 2.238 570 E HA 0.640 4.990 4.350 0.000 0.000 0.267 570 E C -0.212 176.440 176.600 0.086 0.000 0.887 570 E CA -0.793 55.624 56.400 0.029 0.000 0.769 570 E CB 2.270 32.060 29.700 0.150 0.000 1.187 570 E HN 0.346 nan 8.360 nan 0.000 0.416 571 I N 0.908 121.597 120.570 0.198 0.000 2.689 571 I HA 0.407 4.577 4.170 0.000 0.000 0.299 571 I C -1.023 175.247 176.117 0.256 0.000 1.059 571 I CA -0.437 61.000 61.300 0.228 0.000 1.055 571 I CB 1.700 39.755 38.000 0.091 0.000 1.243 571 I HN 0.403 nan 8.210 nan 0.000 0.425 572 S N 7.075 122.899 115.700 0.205 0.000 2.571 572 S HA 0.755 5.225 4.470 0.000 0.000 0.284 572 S C -1.371 173.204 174.600 -0.042 0.000 1.128 572 S CA -0.456 57.746 58.200 0.003 0.000 0.970 572 S CB 1.515 64.572 63.200 -0.238 0.000 1.039 572 S HN 0.683 nan 8.310 nan 0.000 0.485 573 V N 1.887 121.776 119.914 -0.042 0.000 2.612 573 V HA 0.997 5.117 4.120 0.000 0.000 0.301 573 V C 0.154 176.227 176.094 -0.035 0.000 1.059 573 V CA 0.014 62.300 62.300 -0.024 0.000 0.886 573 V CB 0.950 32.767 31.823 -0.011 0.000 1.007 573 V HN 1.107 nan 8.190 nan 0.000 0.426 574 G N 2.725 111.515 108.800 -0.016 0.000 3.042 574 G HA2 0.932 4.892 3.960 0.000 0.000 0.278 574 G HA3 0.932 4.892 3.960 0.000 0.000 0.278 574 G C -0.624 174.271 174.900 -0.009 0.000 1.371 574 G CA -0.363 44.731 45.100 -0.010 0.000 1.009 574 G HN 1.955 nan 8.290 nan 0.000 0.523 575 S N -1.428 114.269 115.700 -0.005 0.000 2.537 575 S HA 0.647 5.117 4.470 0.000 0.000 0.271 575 S C -1.312 173.270 174.600 -0.030 0.000 1.148 575 S CA -0.774 57.411 58.200 -0.026 0.000 0.868 575 S CB 1.384 64.569 63.200 -0.026 0.000 1.115 575 S HN 0.639 nan 8.310 nan 0.000 0.461 576 I N 2.520 123.056 120.570 -0.058 0.000 2.404 576 I HA 0.453 4.623 4.170 0.000 0.000 0.293 576 I C -0.553 175.506 176.117 -0.096 0.000 0.992 576 I CA -0.761 60.499 61.300 -0.066 0.000 1.149 576 I CB 1.774 39.733 38.000 -0.068 0.000 1.315 576 I HN 0.642 nan 8.210 nan 0.000 0.446 577 N N 7.902 126.534 118.700 -0.113 0.000 2.531 577 N HA 0.429 5.169 4.740 0.000 0.000 0.268 577 N C -1.252 174.136 175.510 -0.205 0.000 1.023 577 N CA -0.511 52.448 53.050 -0.153 0.000 0.896 577 N CB 2.318 40.715 38.487 -0.149 0.000 1.233 577 N HN 0.359 nan 8.380 nan 0.000 0.512 578 L N 2.118 123.239 121.223 -0.170 0.000 2.265 578 L HA 0.518 4.858 4.340 0.000 0.000 0.289 578 L C -0.208 176.572 176.870 -0.149 0.000 1.033 578 L CA -0.818 53.932 54.840 -0.150 0.000 0.814 578 L CB 1.343 43.349 42.059 -0.089 0.000 1.203 578 L HN 0.065 nan 8.230 nan 0.000 0.423 579 V N 1.541 121.336 119.914 -0.198 0.000 2.448 579 V HA 0.271 4.391 4.120 0.000 0.000 0.295 579 V C -0.476 175.628 176.094 0.017 0.000 1.025 579 V CA -0.486 61.751 62.300 -0.106 0.000 0.859 579 V CB 1.952 33.670 31.823 -0.175 0.000 0.988 579 V HN 0.622 nan 8.190 nan 0.000 0.431 580 D N 4.965 125.393 120.400 0.048 0.000 2.557 580 D HA 0.331 4.971 4.640 0.000 0.000 0.236 580 D C 0.329 176.683 176.300 0.089 0.000 1.154 580 D CA -0.220 53.823 54.000 0.071 0.000 0.985 580 D CB 0.255 41.087 40.800 0.054 0.000 1.010 580 D HN 0.416 nan 8.370 nan 0.000 0.516 581 L N 1.048 122.323 121.223 0.087 0.000 2.477 581 L HA 0.080 4.420 4.340 0.000 0.000 0.289 581 L C 1.242 178.175 176.870 0.104 0.000 1.279 581 L CA -0.128 54.730 54.840 0.029 0.000 0.825 581 L CB 0.109 42.145 42.059 -0.039 0.000 1.085 581 L HN 0.295 nan 8.230 nan 0.000 0.548 582 A N 0.762 123.724 122.820 0.236 0.000 2.257 582 A HA 0.550 4.870 4.320 0.000 0.000 0.289 582 A C 0.444 177.998 177.584 -0.051 0.000 1.095 582 A CA 0.013 52.110 52.037 0.099 0.000 0.836 582 A CB 0.308 19.343 19.000 0.060 0.000 1.111 582 A HN 0.792 nan 8.150 nan 0.000 0.497 583 G N -0.145 108.612 108.800 -0.070 0.000 2.265 583 G HA2 0.318 4.279 3.960 0.000 0.000 0.240 583 G HA3 0.318 4.279 3.960 0.000 0.000 0.240 583 G C 0.898 175.700 174.900 -0.164 0.000 1.270 583 G CA 0.450 45.486 45.100 -0.107 0.000 0.901 583 G HN 1.331 nan 8.290 nan 0.000 0.507 584 S N 1.031 116.581 115.700 -0.251 0.000 2.548 584 S HA 0.043 4.514 4.470 0.000 0.000 0.215 584 S C 0.940 175.478 174.600 -0.102 0.000 0.976 584 S CA 0.063 58.096 58.200 -0.280 0.000 0.908 584 S CB -0.114 62.735 63.200 -0.585 0.000 0.781 584 S HN 0.815 nan 8.310 nan 0.000 0.519 585 E N 1.919 122.080 120.200 -0.066 0.000 2.458 585 E HA 0.107 4.457 4.350 0.000 0.000 0.264 585 E C -0.786 175.806 176.600 -0.014 0.000 1.097 585 E CA 0.092 56.481 56.400 -0.018 0.000 0.973 585 E CB 0.215 29.912 29.700 -0.005 0.000 0.963 585 E HN 0.116 nan 8.360 nan 0.000 0.451 586 S N 2.108 117.811 115.700 0.005 0.000 2.554 586 S HA 0.300 4.770 4.470 0.000 0.000 0.278 586 S C -2.044 172.559 174.600 0.005 0.000 1.242 586 S CA -1.127 57.077 58.200 0.007 0.000 1.051 586 S CB 0.947 64.158 63.200 0.019 0.000 0.986 586 S HN 0.481 nan 8.310 nan 0.000 0.502 587 P HA 0.316 nan 4.420 nan 0.000 0.266 587 P C -0.497 176.808 177.300 0.008 0.000 1.215 587 P CA -0.133 62.967 63.100 0.000 0.000 0.763 587 P CB 0.789 32.486 31.700 -0.004 0.000 0.806 588 K N 1.181 121.586 120.400 0.009 0.000 1.761 588 K HA 0.514 4.835 4.320 0.000 0.000 0.275 588 K C 0.119 176.725 176.600 0.011 0.000 0.950 588 K CA -0.319 55.975 56.287 0.013 0.000 0.951 588 K CB -0.492 32.018 32.500 0.017 0.000 2.864 588 K HN 0.406 nan 8.250 nan 0.000 1.032 596 T N -0.026 114.515 114.554 -0.023 0.000 3.802 596 T HA 0.214 4.564 4.350 0.000 0.000 0.243 596 T C 0.951 175.625 174.700 -0.044 0.000 0.934 596 T CA 0.011 62.081 62.100 -0.050 0.000 0.931 596 T CB 0.041 68.874 68.868 -0.058 0.000 1.167 596 T HN 0.099 nan 8.240 nan 0.000 0.655 597 K N 1.790 122.174 120.400 -0.026 0.000 1.980 597 K HA -0.183 4.137 4.320 0.000 0.000 0.223 597 K C 2.217 178.803 176.600 -0.024 0.000 1.052 597 K CA 1.939 58.217 56.287 -0.016 0.000 0.974 597 K CB -0.255 32.243 32.500 -0.003 0.000 0.734 597 K HN 0.401 nan 8.250 nan 0.000 0.447 598 N N 0.988 119.671 118.700 -0.030 0.000 2.184 598 N HA -0.202 4.538 4.740 0.000 0.000 0.190 598 N C 1.868 177.344 175.510 -0.057 0.000 1.011 598 N CA 1.371 54.401 53.050 -0.034 0.000 0.867 598 N CB -0.367 38.099 38.487 -0.035 0.000 0.993 598 N HN 0.292 nan 8.380 nan 0.000 0.433 599 I N 0.999 121.511 120.570 -0.096 0.000 2.493 599 I HA -0.184 3.987 4.170 0.000 0.000 0.254 599 I C 1.830 177.922 176.117 -0.040 0.000 1.160 599 I CA 0.938 62.172 61.300 -0.110 0.000 1.445 599 I CB -0.074 37.837 38.000 -0.149 0.000 1.086 599 I HN -0.026 nan 8.210 nan 0.000 0.433 600 K N 0.712 121.095 120.400 -0.027 0.000 2.243 600 K HA -0.082 4.238 4.320 0.000 0.000 0.201 600 K C 1.974 178.581 176.600 0.012 0.000 1.051 600 K CA 0.763 57.048 56.287 -0.004 0.000 0.970 600 K CB -0.398 32.100 32.500 -0.003 0.000 0.755 600 K HN 0.228 nan 8.250 nan 0.000 0.465 601 R N 2.031 122.536 120.500 0.009 0.000 2.082 601 R HA -0.127 4.213 4.340 0.000 0.000 0.228 601 R C 2.238 178.560 176.300 0.036 0.000 1.140 601 R CA 2.689 58.800 56.100 0.019 0.000 0.920 601 R CB -1.059 29.252 30.300 0.017 0.000 0.828 601 R HN 0.165 nan 8.270 nan 0.000 0.430 602 S N 0.874 116.607 115.700 0.055 0.000 2.380 602 S HA -0.222 4.248 4.470 0.000 0.000 0.229 602 S C 1.999 176.660 174.600 0.102 0.000 1.050 602 S CA 1.692 59.961 58.200 0.115 0.000 1.100 602 S CB -0.957 62.368 63.200 0.208 0.000 0.984 602 S HN 0.273 nan 8.310 nan 0.000 0.434 603 L N 2.064 123.350 121.223 0.103 0.000 2.043 603 L HA -0.052 4.288 4.340 0.000 0.000 0.212 603 L C 2.934 179.816 176.870 0.020 0.000 1.075 603 L CA 1.762 56.642 54.840 0.067 0.000 0.752 603 L CB -1.488 40.612 42.059 0.068 0.000 0.891 603 L HN 0.400 nan 8.230 nan 0.000 0.432 604 S N -1.216 114.496 115.700 0.020 0.000 2.371 604 S HA -0.115 4.355 4.470 0.000 0.000 0.224 604 S C 1.820 176.408 174.600 -0.019 0.000 1.029 604 S CA 0.698 58.898 58.200 -0.001 0.000 0.978 604 S CB -0.101 63.107 63.200 0.013 0.000 0.833 604 S HN 0.423 nan 8.310 nan 0.000 0.466 605 E N 1.362 121.559 120.200 -0.005 0.000 2.077 605 E HA -0.092 4.259 4.350 0.000 0.000 0.193 605 E C 2.084 178.659 176.600 -0.042 0.000 0.989 605 E CA 0.562 56.955 56.400 -0.012 0.000 0.800 605 E CB -0.516 29.195 29.700 0.018 0.000 0.746 605 E HN 0.319 nan 8.360 nan 0.000 0.452 606 L N 1.566 122.756 121.223 -0.055 0.000 2.017 606 L HA -0.142 4.198 4.340 0.000 0.000 0.208 606 L C 2.230 178.988 176.870 -0.188 0.000 1.073 606 L CA 2.472 57.236 54.840 -0.126 0.000 0.745 606 L CB -1.233 40.715 42.059 -0.185 0.000 0.894 606 L HN 0.212 nan 8.230 nan 0.000 0.432 607 T N -3.814 110.611 114.554 -0.214 0.000 3.072 607 T HA -0.098 4.252 4.350 0.000 0.000 0.266 607 T C 1.529 176.230 174.700 0.001 0.000 1.127 607 T CA 1.198 63.160 62.100 -0.230 0.000 1.107 607 T CB -0.526 68.088 68.868 -0.424 0.000 0.910 607 T HN 0.474 nan 8.240 nan 0.000 0.513 608 N N 0.656 119.335 118.700 -0.035 0.000 2.305 608 N HA 0.047 4.787 4.740 0.000 0.000 0.179 608 N C 1.662 177.137 175.510 -0.059 0.000 1.019 608 N CA 0.599 53.635 53.050 -0.023 0.000 0.869 608 N CB 0.016 38.483 38.487 -0.033 0.000 1.000 608 N HN 0.146 nan 8.380 nan 0.000 0.431 609 V N 1.785 121.639 119.914 -0.099 0.000 2.490 609 V HA -0.173 3.947 4.120 0.000 0.000 0.250 609 V C 2.017 178.047 176.094 -0.108 0.000 1.061 609 V CA 1.323 63.523 62.300 -0.166 0.000 1.064 609 V CB -0.384 31.319 31.823 -0.202 0.000 0.670 609 V HN 0.299 nan 8.190 nan 0.000 0.461 610 I N -0.728 119.814 120.570 -0.046 0.000 2.286 610 I HA -0.178 3.992 4.170 0.000 0.000 0.245 610 I C 2.250 178.364 176.117 -0.006 0.000 1.104 610 I CA 1.297 62.599 61.300 0.003 0.000 1.397 610 I CB -0.210 37.837 38.000 0.078 0.000 1.072 610 I HN 0.239 nan 8.210 nan 0.000 0.417 611 L N 0.483 121.710 121.223 0.008 0.000 2.141 611 L HA -0.177 4.163 4.340 0.000 0.000 0.209 611 L C 2.791 179.628 176.870 -0.055 0.000 1.094 611 L CA 1.169 55.988 54.840 -0.036 0.000 0.763 611 L CB -0.650 41.402 42.059 -0.012 0.000 0.908 611 L HN 0.261 nan 8.230 nan 0.000 0.437 612 A N -0.122 122.660 122.820 -0.064 0.000 1.854 612 A HA -0.167 4.153 4.320 0.000 0.000 0.214 612 A C 2.089 179.634 177.584 -0.065 0.000 1.192 612 A CA 0.960 52.952 52.037 -0.075 0.000 0.611 612 A CB -0.613 18.317 19.000 -0.116 0.000 0.832 612 A HN 0.221 nan 8.150 nan 0.000 0.442 613 L N -0.195 120.989 121.223 -0.066 0.000 2.089 613 L HA -0.209 4.131 4.340 0.000 0.000 0.213 613 L C 2.478 179.330 176.870 -0.030 0.000 1.079 613 L CA 1.532 56.352 54.840 -0.032 0.000 0.758 613 L CB -0.846 41.209 42.059 -0.007 0.000 0.891 613 L HN 0.413 nan 8.230 nan 0.000 0.433 614 L N -1.445 119.750 121.223 -0.046 0.000 2.027 614 L HA -0.236 4.104 4.340 0.000 0.000 0.206 614 L C 2.106 178.944 176.870 -0.053 0.000 1.074 614 L CA 1.197 56.002 54.840 -0.060 0.000 0.745 614 L CB -0.234 41.770 42.059 -0.091 0.000 0.898 614 L HN 0.352 nan 8.230 nan 0.000 0.433 615 Q N 0.247 120.016 119.800 -0.051 0.000 2.373 615 Q HA -0.022 4.319 4.340 0.000 0.000 0.206 615 Q C -0.233 175.750 176.000 -0.029 0.000 0.942 615 Q CA -0.045 55.732 55.803 -0.043 0.000 0.953 615 Q CB 0.248 28.959 28.738 -0.044 0.000 1.022 615 Q HN 0.270 nan 8.270 nan 0.000 0.502 616 K N 0.152 120.537 120.400 -0.024 0.000 3.035 616 K HA -0.222 4.098 4.320 0.000 0.000 0.262 616 K C -0.775 175.821 176.600 -0.006 0.000 1.024 616 K CA 0.547 56.828 56.287 -0.010 0.000 0.748 616 K CB -1.897 30.599 32.500 -0.006 0.000 1.247 616 K HN 0.483 nan 8.250 nan 0.000 0.482 617 Q N 0.874 120.664 119.800 -0.016 0.000 2.286 617 Q HA -0.043 4.297 4.340 0.000 0.000 0.290 617 Q C 0.892 176.898 176.000 0.010 0.000 1.049 617 Q CA 0.211 56.009 55.803 -0.009 0.000 0.923 617 Q CB 0.667 29.389 28.738 -0.027 0.000 1.183 617 Q HN 0.095 nan 8.270 nan 0.000 0.383 618 D N 0.723 121.144 120.400 0.035 0.000 2.077 618 D HA -0.105 4.535 4.640 0.000 0.000 0.196 618 D C 0.193 176.561 176.300 0.113 0.000 0.986 618 D CA 1.536 55.578 54.000 0.069 0.000 0.829 618 D CB 0.113 40.958 40.800 0.075 0.000 0.983 618 D HN 0.439 nan 8.370 nan 0.000 0.453 619 H N -0.303 118.774 119.070 0.011 0.000 2.661 619 H HA 0.404 4.961 4.556 0.000 0.000 0.290 619 H C -0.532 174.796 175.328 -0.001 0.000 1.082 619 H CA -0.368 55.693 56.048 0.022 0.000 1.234 619 H CB -0.044 29.730 29.762 0.020 0.000 1.387 619 H HN -0.095 nan 8.280 nan 0.000 0.476 620 I N 6.977 127.428 120.570 -0.199 0.000 2.331 620 I HA 0.225 4.396 4.170 0.000 0.000 0.292 620 I C -1.779 174.198 176.117 -0.233 0.000 0.998 620 I CA -2.007 59.142 61.300 -0.252 0.000 1.267 620 I CB 1.757 39.476 38.000 -0.468 0.000 1.386 620 I HN 0.539 nan 8.210 nan 0.000 0.476 621 P HA 0.111 nan 4.420 nan 0.000 0.231 621 P C -0.031 177.241 177.300 -0.048 0.000 1.811 621 P CA -0.170 62.896 63.100 -0.057 0.000 1.051 621 P CB -0.076 31.610 31.700 -0.023 0.000 1.951 622 Y N 1.120 121.375 120.300 -0.076 0.000 2.352 622 Y HA -0.079 4.471 4.550 0.000 0.000 0.292 622 Y C 2.535 178.397 175.900 -0.063 0.000 1.136 622 Y CA 1.135 59.208 58.100 -0.044 0.000 1.227 622 Y CB -0.506 37.937 38.460 -0.028 0.000 0.991 622 Y HN 0.132 nan 8.280 nan 0.000 0.545 623 R N 0.303 120.805 120.500 0.003 0.000 2.316 623 R HA -0.076 4.264 4.340 0.000 0.000 0.202 623 R C 1.162 177.462 176.300 -0.001 0.000 1.029 623 R CA 0.487 56.505 56.100 -0.136 0.000 1.018 623 R CB -0.235 29.918 30.300 -0.245 0.000 0.888 623 R HN 0.278 nan 8.270 nan 0.000 0.471 624 N N -0.393 118.321 118.700 0.025 0.000 2.635 624 N HA -0.074 4.667 4.740 0.000 0.000 0.191 624 N C -0.315 175.230 175.510 0.058 0.000 1.155 624 N CA 0.654 53.724 53.050 0.033 0.000 0.927 624 N CB 0.355 38.852 38.487 0.017 0.000 0.976 624 N HN 0.011 nan 8.380 nan 0.000 0.448 625 S N -1.539 114.216 115.700 0.092 0.000 2.537 625 S HA 0.351 4.821 4.470 0.000 0.000 0.271 625 S C 0.493 175.197 174.600 0.174 0.000 1.148 625 S CA -0.765 57.505 58.200 0.117 0.000 0.868 625 S CB 1.240 64.505 63.200 0.108 0.000 1.115 625 S HN -0.163 nan 8.310 nan 0.000 0.461 626 K N 1.606 122.103 120.400 0.162 0.000 2.020 626 K HA -0.020 4.300 4.320 0.000 0.000 0.212 626 K C 1.878 178.591 176.600 0.188 0.000 1.050 626 K CA 2.116 58.505 56.287 0.170 0.000 0.929 626 K CB -0.582 31.995 32.500 0.129 0.000 0.714 626 K HN 0.543 nan 8.250 nan 0.000 0.443 627 L N 0.695 122.038 121.223 0.202 0.000 1.955 627 L HA -0.225 4.115 4.340 0.000 0.000 0.213 627 L C 2.071 179.068 176.870 0.211 0.000 1.072 627 L CA 2.662 57.629 54.840 0.212 0.000 0.755 627 L CB -1.350 40.856 42.059 0.245 0.000 0.888 627 L HN 0.532 nan 8.230 nan 0.000 0.432 628 T N -3.747 110.932 114.554 0.209 0.000 2.822 628 T HA -0.317 4.033 4.350 0.000 0.000 0.270 628 T C 1.873 176.771 174.700 0.330 0.000 1.064 628 T CA 1.910 64.155 62.100 0.243 0.000 1.131 628 T CB -0.987 67.987 68.868 0.177 0.000 0.858 628 T HN 0.674 nan 8.240 nan 0.000 0.483 629 H N -0.137 119.028 119.070 0.159 0.000 2.415 629 H HA 0.175 4.731 4.556 0.000 0.000 0.297 629 H C 2.196 177.566 175.328 0.071 0.000 1.048 629 H CA 0.468 56.584 56.048 0.114 0.000 1.365 629 H CB 0.011 29.829 29.762 0.092 0.000 1.421 629 H HN 0.251 nan 8.280 nan 0.000 0.533 630 L N 0.889 122.191 121.223 0.131 0.000 2.056 630 L HA -0.088 4.252 4.340 0.000 0.000 0.207 630 L C 1.648 178.552 176.870 0.056 0.000 1.078 630 L CA 1.491 56.346 54.840 0.025 0.000 0.749 630 L CB -0.362 41.721 42.059 0.040 0.000 0.901 630 L HN 0.317 nan 8.230 nan 0.000 0.433 631 L N -1.084 120.210 121.223 0.118 0.000 2.592 631 L HA 0.030 4.370 4.340 0.000 0.000 0.227 631 L C 2.290 179.224 176.870 0.106 0.000 1.127 631 L CA 0.080 54.988 54.840 0.114 0.000 0.884 631 L CB -0.359 41.808 42.059 0.181 0.000 1.065 631 L HN 0.388 nan 8.230 nan 0.000 0.457 632 M N 1.842 121.487 119.600 0.076 0.000 2.124 632 M HA -0.206 4.274 4.480 0.000 0.000 0.253 632 M C -0.719 175.455 176.300 -0.210 0.000 1.077 632 M CA 2.410 57.608 55.300 -0.170 0.000 1.085 632 M CB -0.872 31.515 32.600 -0.355 0.000 1.320 632 M HN 0.046 nan 8.290 nan 0.000 0.404 633 P HA 0.049 nan 4.420 nan 0.000 0.245 633 P C 0.352 177.650 177.300 -0.003 0.000 1.212 633 P CA 0.994 64.054 63.100 -0.067 0.000 0.774 633 P CB 0.085 31.760 31.700 -0.042 0.000 0.999 634 S N -0.788 114.932 115.700 0.033 0.000 2.559 634 S HA 0.275 4.746 4.470 0.000 0.000 0.226 634 S C 1.253 175.925 174.600 0.120 0.000 1.000 634 S CA -0.171 58.069 58.200 0.066 0.000 0.948 634 S CB -0.014 63.215 63.200 0.049 0.000 0.870 634 S HN 0.132 nan 8.310 nan 0.000 0.497 635 L N 0.958 122.274 121.223 0.154 0.000 2.808 635 L HA 0.342 4.682 4.340 0.000 0.000 0.246 635 L C 1.566 178.577 176.870 0.233 0.000 1.153 635 L CA -0.303 54.681 54.840 0.239 0.000 0.956 635 L CB -0.144 42.148 42.059 0.388 0.000 1.270 635 L HN 0.289 nan 8.230 nan 0.000 0.528 636 G N 0.067 108.954 108.800 0.144 0.000 2.467 636 G HA2 0.217 4.178 3.960 0.000 0.000 0.243 636 G HA3 0.217 4.178 3.960 0.000 0.000 0.243 636 G C 1.025 175.993 174.900 0.113 0.000 1.521 636 G CA 0.405 45.577 45.100 0.121 0.000 1.055 636 G HN 0.213 nan 8.290 nan 0.000 0.553 637 G N -0.155 108.698 108.800 0.089 0.000 2.605 637 G HA2 -0.148 3.813 3.960 0.000 0.000 0.215 637 G HA3 -0.148 3.813 3.960 0.000 0.000 0.215 637 G C 1.622 176.581 174.900 0.098 0.000 1.279 637 G CA 0.955 46.104 45.100 0.082 0.000 0.831 637 G HN 0.454 nan 8.290 nan 0.000 0.560 638 N N 1.178 119.952 118.700 0.124 0.000 2.184 638 N HA -0.075 4.666 4.740 0.000 0.000 0.190 638 N C 1.441 177.084 175.510 0.222 0.000 1.011 638 N CA 0.598 53.780 53.050 0.219 0.000 0.867 638 N CB -0.522 38.123 38.487 0.262 0.000 0.993 638 N HN 0.207 nan 8.380 nan 0.000 0.433 639 S N 0.695 116.493 115.700 0.164 0.000 2.537 639 S HA -0.001 4.470 4.470 0.000 0.000 0.280 639 S C 0.432 175.080 174.600 0.080 0.000 1.335 639 S CA 0.502 58.781 58.200 0.131 0.000 1.025 639 S CB 0.359 63.627 63.200 0.113 0.000 0.836 639 S HN 0.169 nan 8.310 nan 0.000 0.523 640 K N 1.102 121.538 120.400 0.062 0.000 2.371 640 K HA 0.624 4.944 4.320 0.000 0.000 0.251 640 K C -0.919 175.717 176.600 0.059 0.000 0.934 640 K CA -0.399 55.904 56.287 0.028 0.000 0.798 640 K CB 2.189 34.681 32.500 -0.013 0.000 1.204 640 K HN 0.446 nan 8.250 nan 0.000 0.427 641 T N 2.250 116.842 114.554 0.063 0.000 2.928 641 T HA 0.465 4.815 4.350 0.000 0.000 0.296 641 T C -1.377 173.375 174.700 0.086 0.000 1.000 641 T CA -0.630 61.542 62.100 0.120 0.000 0.989 641 T CB 0.750 69.734 68.868 0.193 0.000 1.005 641 T HN 0.100 nan 8.240 nan 0.000 0.442 642 L N 3.582 124.879 121.223 0.123 0.000 2.317 642 L HA 0.791 5.131 4.340 0.000 0.000 0.281 642 L C -0.423 176.557 176.870 0.182 0.000 1.024 642 L CA -0.676 54.211 54.840 0.077 0.000 0.810 642 L CB 1.577 43.736 42.059 0.167 0.000 1.240 642 L HN 0.679 nan 8.230 nan 0.000 0.427 643 M N 4.619 124.236 119.600 0.029 0.000 2.151 643 M HA 0.511 4.991 4.480 0.000 0.000 0.290 643 M C -2.003 174.344 176.300 0.078 0.000 0.965 643 M CA -0.089 55.313 55.300 0.169 0.000 0.930 643 M CB 1.120 33.803 32.600 0.138 0.000 1.560 643 M HN 0.222 nan 8.290 nan 0.000 0.438 644 F N 5.955 126.107 119.950 0.336 0.000 2.361 644 F HA 0.519 5.046 4.527 0.000 0.000 0.364 644 F C -0.253 175.701 175.800 0.257 0.000 1.120 644 F CA -0.588 57.609 58.000 0.328 0.000 1.102 644 F CB 0.888 40.042 39.000 0.256 0.000 1.183 644 F HN 0.400 nan 8.300 nan 0.000 0.476 645 I N 4.171 124.959 120.570 0.364 0.000 2.291 645 I HA 0.134 4.304 4.170 0.000 0.000 0.292 645 I C -0.300 175.943 176.117 0.211 0.000 1.064 645 I CA -0.586 60.887 61.300 0.289 0.000 1.269 645 I CB 0.092 38.255 38.000 0.272 0.000 1.418 645 I HN 0.484 nan 8.210 nan 0.000 0.485 646 N N 5.162 123.988 118.700 0.210 0.000 2.518 646 N HA 0.586 5.326 4.740 0.000 0.000 0.283 646 N C -0.556 175.006 175.510 0.087 0.000 1.119 646 N CA -0.301 52.822 53.050 0.122 0.000 0.983 646 N CB 1.936 40.488 38.487 0.107 0.000 1.139 646 N HN 0.278 nan 8.380 nan 0.000 0.465 647 V N 0.380 120.308 119.914 0.023 0.000 3.049 647 V HA 0.476 4.597 4.120 0.000 0.000 0.309 647 V C -0.662 175.413 176.094 -0.033 0.000 1.148 647 V CA -0.852 61.465 62.300 0.030 0.000 0.990 647 V CB 2.321 34.176 31.823 0.054 0.000 1.039 647 V HN 0.682 nan 8.190 nan 0.000 0.430 648 S N 4.219 119.941 115.700 0.037 0.000 2.462 648 S HA 0.405 4.876 4.470 0.000 0.000 0.294 648 S C -1.744 172.881 174.600 0.042 0.000 1.144 648 S CA -1.085 57.093 58.200 -0.037 0.000 1.088 648 S CB 1.906 65.167 63.200 0.103 0.000 1.009 648 S HN 0.745 nan 8.310 nan 0.000 0.484 649 P HA -0.005 nan 4.420 nan 0.000 0.225 649 P C 0.006 177.470 177.300 0.275 0.000 1.156 649 P CA 0.449 63.689 63.100 0.233 0.000 0.787 649 P CB -0.059 31.539 31.700 -0.170 0.000 0.802 650 F N 0.917 121.054 119.950 0.311 0.000 2.589 650 F HA 0.027 4.554 4.527 0.000 0.000 0.352 650 F C 2.331 178.248 175.800 0.194 0.000 1.168 650 F CA 0.044 58.170 58.000 0.210 0.000 1.353 650 F CB -0.550 38.534 39.000 0.140 0.000 1.116 650 F HN -0.116 nan 8.300 nan 0.000 0.608 651 Q N 1.971 121.977 119.800 0.342 0.000 2.030 651 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 651 Q C 1.911 178.045 176.000 0.223 0.000 0.986 651 Q CA 2.327 58.257 55.803 0.211 0.000 0.843 651 Q CB -0.595 28.214 28.738 0.119 0.000 0.904 651 Q HN 0.748 nan 8.270 nan 0.000 0.420 652 D N -1.126 119.394 120.400 0.200 0.000 2.271 652 D HA -0.173 4.467 4.640 0.000 0.000 0.207 652 D C 1.013 177.428 176.300 0.193 0.000 0.983 652 D CA 1.346 55.445 54.000 0.164 0.000 0.878 652 D CB -0.570 40.301 40.800 0.118 0.000 0.920 652 D HN 0.383 nan 8.370 nan 0.000 0.479 653 C N -0.493 118.956 119.300 0.247 0.000 2.697 653 C HA 0.201 4.661 4.460 0.000 0.000 0.267 653 C C 2.076 177.185 174.990 0.198 0.000 1.278 653 C CA -0.869 58.279 59.018 0.217 0.000 1.708 653 C CB -2.052 25.837 27.740 0.248 0.000 1.860 653 C HN 0.244 nan 8.230 nan 0.000 0.589 654 F N 2.192 122.199 119.950 0.094 0.000 2.063 654 F HA -0.325 4.202 4.527 0.000 0.000 0.298 654 F C 2.628 178.466 175.800 0.062 0.000 1.109 654 F CA 2.279 60.306 58.000 0.045 0.000 1.212 654 F CB -0.266 38.734 39.000 0.000 0.000 0.973 654 F HN 0.222 nan 8.300 nan 0.000 0.480 655 Q N -0.437 119.419 119.800 0.094 0.000 2.079 655 Q HA -0.243 4.097 4.340 0.000 0.000 0.200 655 Q C 2.146 178.125 176.000 -0.035 0.000 0.974 655 Q CA 1.707 57.510 55.803 -0.000 0.000 0.840 655 Q CB -0.135 28.678 28.738 0.126 0.000 0.898 655 Q HN 0.430 nan 8.270 nan 0.000 0.430 656 E N -0.104 120.111 120.200 0.024 0.000 2.028 656 E HA -0.113 4.237 4.350 0.000 0.000 0.191 656 E C 1.966 178.577 176.600 0.018 0.000 0.988 656 E CA 1.681 58.102 56.400 0.035 0.000 0.799 656 E CB -0.160 29.579 29.700 0.065 0.000 0.755 656 E HN 0.157 nan 8.360 nan 0.000 0.447 657 S N -0.561 115.148 115.700 0.016 0.000 2.383 657 S HA -0.155 4.315 4.470 0.000 0.000 0.229 657 S C 2.021 176.581 174.600 -0.067 0.000 1.030 657 S CA 1.216 59.435 58.200 0.031 0.000 1.002 657 S CB -0.333 62.938 63.200 0.119 0.000 0.829 657 S HN 0.142 nan 8.310 nan 0.000 0.467 658 V N 1.473 121.267 119.914 -0.200 0.000 2.515 658 V HA -0.151 3.969 4.120 0.000 0.000 0.250 658 V C 2.313 178.349 176.094 -0.097 0.000 1.058 658 V CA 1.504 63.687 62.300 -0.195 0.000 1.064 658 V CB -0.479 31.158 31.823 -0.310 0.000 0.675 658 V HN 0.391 nan 8.190 nan 0.000 0.461 659 K N -0.092 120.282 120.400 -0.043 0.000 2.001 659 K HA -0.136 4.184 4.320 0.000 0.000 0.208 659 K C 2.477 179.098 176.600 0.035 0.000 1.048 659 K CA 1.715 58.013 56.287 0.018 0.000 0.932 659 K CB -0.271 32.258 32.500 0.047 0.000 0.715 659 K HN 0.416 nan 8.250 nan 0.000 0.437 660 S N 1.613 117.355 115.700 0.070 0.000 2.365 660 S HA -0.185 4.286 4.470 0.000 0.000 0.221 660 S C 1.910 176.515 174.600 0.008 0.000 1.037 660 S CA 1.454 59.743 58.200 0.147 0.000 1.060 660 S CB -0.508 62.802 63.200 0.183 0.000 0.974 660 S HN 0.214 nan 8.310 nan 0.000 0.427 661 L N 0.914 122.055 121.223 -0.136 0.000 2.197 661 L HA -0.156 4.184 4.340 0.000 0.000 0.215 661 L C 2.472 179.018 176.870 -0.541 0.000 1.095 661 L CA 1.152 55.747 54.840 -0.409 0.000 0.764 661 L CB -0.511 40.957 42.059 -0.985 0.000 0.897 661 L HN 0.222 nan 8.230 nan 0.000 0.436 662 R N -1.015 119.310 120.500 -0.292 0.000 2.341 662 R HA -0.174 4.166 4.340 0.000 0.000 0.213 662 R C 1.933 178.244 176.300 0.018 0.000 1.082 662 R CA 0.841 56.922 56.100 -0.031 0.000 1.017 662 R CB -0.210 30.132 30.300 0.070 0.000 0.860 662 R HN 0.246 nan 8.270 nan 0.000 0.473 663 F N 0.310 120.143 119.950 -0.196 0.000 2.512 663 F HA 0.125 4.652 4.527 0.000 0.000 0.296 663 F C 1.980 177.639 175.800 -0.234 0.000 1.110 663 F CA 0.484 58.351 58.000 -0.222 0.000 1.446 663 F CB -0.079 38.718 39.000 -0.338 0.000 1.092 663 F HN -0.060 nan 8.300 nan 0.000 0.554 664 A N 0.150 122.774 122.820 -0.327 0.000 2.015 664 A HA 0.036 4.356 4.320 0.000 0.000 0.219 664 A C 2.366 179.697 177.584 -0.422 0.000 1.163 664 A CA 1.519 53.195 52.037 -0.601 0.000 0.646 664 A CB -1.241 17.107 19.000 -1.086 0.000 0.806 664 A HN 0.412 nan 8.150 nan 0.000 0.448 665 A N 0.187 122.892 122.820 -0.192 0.000 1.874 665 A HA 0.015 4.336 4.320 0.000 0.000 0.214 665 A C 2.391 179.861 177.584 -0.190 0.000 1.189 665 A CA 1.776 53.746 52.037 -0.111 0.000 0.615 665 A CB -0.842 18.183 19.000 0.043 0.000 0.830 665 A HN 0.880 nan 8.150 nan 0.000 0.443 666 S N -0.427 115.137 115.700 -0.225 0.000 2.515 666 S HA -0.022 4.448 4.470 0.000 0.000 0.231 666 S C 1.553 175.933 174.600 -0.367 0.000 0.987 666 S CA 1.080 59.138 58.200 -0.236 0.000 0.936 666 S CB -0.349 62.755 63.200 -0.160 0.000 0.766 666 S HN 0.192 nan 8.310 nan 0.000 0.528 667 V N 3.901 123.487 119.914 -0.547 0.000 2.379 667 V HA -0.120 4.000 4.120 0.000 0.000 0.243 667 V C 2.400 178.289 176.094 -0.342 0.000 1.035 667 V CA 1.883 63.844 62.300 -0.565 0.000 1.035 667 V CB -0.866 30.507 31.823 -0.750 0.000 0.673 667 V HN 0.805 nan 8.190 nan 0.000 0.457 668 N N 0.259 118.780 118.700 -0.300 0.000 2.424 668 N HA -0.101 4.639 4.740 0.000 0.000 0.178 668 N C 1.787 177.200 175.510 -0.162 0.000 1.060 668 N CA 0.909 53.832 53.050 -0.212 0.000 0.901 668 N CB -0.161 38.207 38.487 -0.197 0.000 0.979 668 N HN 0.454 nan 8.380 nan 0.000 0.451 669 S N 0.405 116.008 115.700 -0.162 0.000 2.469 669 S HA -0.078 4.392 4.470 0.000 0.000 0.238 669 S C 1.734 176.269 174.600 -0.109 0.000 0.998 669 S CA 0.300 58.429 58.200 -0.118 0.000 0.957 669 S CB -0.659 62.478 63.200 -0.106 0.000 0.764 669 S HN 0.462 nan 8.310 nan 0.000 0.514 670 C N 1.671 120.892 119.300 -0.131 0.000 2.511 670 C HA 0.375 4.835 4.460 0.000 0.000 0.277 670 C C 1.076 176.008 174.990 -0.096 0.000 1.451 670 C CA -0.325 58.627 59.018 -0.111 0.000 1.735 670 C CB -1.934 25.728 27.740 -0.130 0.000 1.704 670 C HN 0.700 nan 8.230 nan 0.000 0.571 671 K N 0.000 120.340 120.400 -0.100 0.000 2.780 671 K HA 0.000 4.320 4.320 0.000 0.000 0.191 671 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 671 K CB 0.000 32.460 32.500 -0.066 0.000 1.064 671 K HN 0.000 nan 8.250 nan 0.000 0.543