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 1cz7_1_C DATA FIRST_RESID 295 DATA SEQUENCE ALSTEVVHLR QRTEELLRCN EQQAAELETC KEQLFQSNME RKELHNTVMD DATA SEQUENCE LRGNIRVFCR IRPPLESEEN RMCCTWTYHD ESTVELQSID AQAKSKMGQQ DATA SEQUENCE IFSFDQVFHP LSSQSDIFEM VSPLIQSALD GYNICIFAYG QTGSGKTYTM DATA SEQUENCE DGVPESVGVI PRTVDLLFDS IRGYRNLGWE YEIKATFLEI YNEVLYDLLS DATA SEQUENCE NEQKDMEIRM AKNNKNDIYV SNITEETVLD PNHLRHLMHT AKMNRATAST DATA SEQUENCE AGNERSSRSH AVTKLELIGR HAEKQEISVG SINLVDLAGS ESPXXXXXXX DATA SEQUENCE XXXXINRSLS ELTNVILALL QKQDHIPYRN SKLTHLLMPS LGGNSKTLMF DATA SEQUENCE INVSPFQDCF QESVKSLRFA ASVNS 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 295 A HA 0.000 nan 4.320 nan 0.000 0.244 295 A C 0.000 177.580 177.584 -0.007 0.000 1.274 295 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 295 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 296 L N -1.135 120.088 121.223 -0.000 0.000 2.783 296 L HA 0.311 4.651 4.340 0.000 0.000 0.174 296 L C 2.295 179.171 176.870 0.011 0.000 1.235 296 L CA 1.343 56.185 54.840 0.005 0.000 0.862 296 L CB 0.110 42.172 42.059 0.004 0.000 1.249 296 L HN 0.310 nan 8.230 nan 0.000 0.518 297 S N -0.847 114.859 115.700 0.010 0.000 2.462 297 S HA -0.194 4.276 4.470 0.000 0.000 0.243 297 S C 1.825 176.437 174.600 0.019 0.000 1.003 297 S CA 1.993 60.200 58.200 0.013 0.000 0.970 297 S CB -0.614 62.592 63.200 0.010 0.000 0.762 297 S HN 0.763 nan 8.310 nan 0.000 0.510 298 T N -1.060 113.505 114.554 0.018 0.000 2.770 298 T HA 0.074 4.424 4.350 0.000 0.000 0.258 298 T C 1.657 176.385 174.700 0.048 0.000 1.039 298 T CA 0.961 63.077 62.100 0.027 0.000 1.143 298 T CB -0.611 68.265 68.868 0.013 0.000 0.866 298 T HN 0.436 nan 8.240 nan 0.000 0.428 299 E N 0.930 121.152 120.200 0.036 0.000 2.033 299 E HA -0.136 4.215 4.350 0.000 0.000 0.199 299 E C 2.447 179.097 176.600 0.083 0.000 1.011 299 E CA 1.668 58.105 56.400 0.061 0.000 0.815 299 E CB -0.582 29.136 29.700 0.030 0.000 0.755 299 E HN 0.375 nan 8.360 nan 0.000 0.451 300 V N 0.999 120.943 119.914 0.049 0.000 2.357 300 V HA -0.313 3.807 4.120 0.000 0.000 0.257 300 V C 2.306 178.425 176.094 0.040 0.000 1.082 300 V CA 1.671 63.994 62.300 0.038 0.000 1.078 300 V CB -0.855 30.983 31.823 0.024 0.000 0.663 300 V HN 0.105 nan 8.190 nan 0.000 0.455 301 V N -0.186 119.758 119.914 0.050 0.000 2.251 301 V HA -0.250 3.870 4.120 0.000 0.000 0.237 301 V C 2.373 178.497 176.094 0.051 0.000 1.040 301 V CA 2.234 64.559 62.300 0.041 0.000 1.005 301 V CB -0.977 30.871 31.823 0.042 0.000 0.645 301 V HN 0.695 nan 8.190 nan 0.000 0.458 302 H N -0.085 118.985 119.070 0.000 0.000 2.483 302 H HA -0.235 4.321 4.556 0.000 0.000 0.292 302 H C 1.857 177.185 175.328 0.000 0.000 1.128 302 H CA 2.208 58.257 56.048 0.000 0.000 1.197 302 H CB -0.190 29.572 29.762 0.000 0.000 1.353 302 H HN 0.348 nan 8.280 nan 0.000 0.514 303 L N -0.651 120.581 121.223 0.015 0.000 2.095 303 L HA -0.054 4.286 4.340 0.000 0.000 0.204 303 L C 2.634 179.461 176.870 -0.072 0.000 1.080 303 L CA 0.693 55.517 54.840 -0.027 0.000 0.759 303 L CB -0.368 41.721 42.059 0.050 0.000 0.914 303 L HN 0.243 nan 8.230 nan 0.000 0.439 304 R N 0.396 120.869 120.500 -0.044 0.000 2.159 304 R HA -0.152 4.188 4.340 0.000 0.000 0.237 304 R C 2.103 178.361 176.300 -0.070 0.000 1.131 304 R CA 1.109 57.184 56.100 -0.041 0.000 0.982 304 R CB -0.400 29.887 30.300 -0.023 0.000 0.868 304 R HN 0.556 nan 8.270 nan 0.000 0.453 305 Q N -0.218 119.514 119.800 -0.113 0.000 1.990 305 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 305 Q C 2.140 178.042 176.000 -0.164 0.000 0.980 305 Q CA 1.189 56.908 55.803 -0.140 0.000 0.832 305 Q CB -0.145 28.482 28.738 -0.186 0.000 0.897 305 Q HN -0.015 nan 8.270 nan 0.000 0.427 306 R N 0.363 120.710 120.500 -0.255 0.000 2.159 306 R HA -0.092 4.248 4.340 0.000 0.000 0.237 306 R C 1.972 178.217 176.300 -0.092 0.000 1.131 306 R CA 1.751 57.738 56.100 -0.188 0.000 0.982 306 R CB -0.694 29.481 30.300 -0.209 0.000 0.868 306 R HN 0.226 nan 8.270 nan 0.000 0.453 307 T N 0.908 115.416 114.554 -0.076 0.000 2.746 307 T HA -0.101 4.249 4.350 0.000 0.000 0.267 307 T C 1.255 175.932 174.700 -0.038 0.000 1.039 307 T CA 1.501 63.576 62.100 -0.043 0.000 1.142 307 T CB -0.101 68.747 68.868 -0.033 0.000 0.866 307 T HN 0.295 nan 8.240 nan 0.000 0.444 308 E N 1.220 121.392 120.200 -0.046 0.000 2.016 308 E HA -0.051 4.299 4.350 0.000 0.000 0.190 308 E C 2.807 179.386 176.600 -0.035 0.000 0.985 308 E CA 1.420 57.798 56.400 -0.036 0.000 0.802 308 E CB -0.817 28.861 29.700 -0.037 0.000 0.762 308 E HN 0.705 nan 8.360 nan 0.000 0.448 309 E N 1.517 121.690 120.200 -0.046 0.000 2.208 309 E HA -0.204 4.146 4.350 0.000 0.000 0.202 309 E C 2.156 178.740 176.600 -0.026 0.000 1.014 309 E CA 1.706 58.084 56.400 -0.037 0.000 0.819 309 E CB -0.789 28.882 29.700 -0.049 0.000 0.735 309 E HN 0.203 nan 8.360 nan 0.000 0.469 310 L N -1.725 119.482 121.223 -0.027 0.000 2.194 310 L HA 0.130 4.470 4.340 0.000 0.000 0.197 310 L C 2.558 179.419 176.870 -0.015 0.000 1.106 310 L CA 0.459 55.288 54.840 -0.018 0.000 0.785 310 L CB -0.301 41.748 42.059 -0.017 0.000 0.960 310 L HN 0.310 nan 8.230 nan 0.000 0.465 311 L N 0.613 121.826 121.223 -0.017 0.000 2.123 311 L HA -0.286 4.054 4.340 0.000 0.000 0.217 311 L C 2.670 179.533 176.870 -0.012 0.000 1.081 311 L CA 1.905 56.737 54.840 -0.014 0.000 0.772 311 L CB -0.729 41.321 42.059 -0.015 0.000 0.890 311 L HN 0.226 nan 8.230 nan 0.000 0.437 312 R N -1.212 119.280 120.500 -0.014 0.000 2.056 312 R HA -0.145 4.195 4.340 0.000 0.000 0.227 312 R C 2.588 178.883 176.300 -0.009 0.000 1.149 312 R CA 1.970 58.063 56.100 -0.011 0.000 0.937 312 R CB -1.493 28.799 30.300 -0.013 0.000 0.835 312 R HN 0.527 nan 8.270 nan 0.000 0.430 313 C N 1.442 120.736 119.300 -0.009 0.000 2.385 313 C HA -0.220 4.240 4.460 0.000 0.000 0.275 313 C C 2.612 177.600 174.990 -0.004 0.000 1.199 313 C CA 1.912 60.926 59.018 -0.005 0.000 1.782 313 C CB -1.619 26.118 27.740 -0.005 0.000 2.068 313 C HN 0.821 nan 8.230 nan 0.000 0.471 314 N N 0.721 119.418 118.700 -0.005 0.000 2.061 314 N HA -0.157 4.583 4.740 0.000 0.000 0.193 314 N C 1.709 177.217 175.510 -0.004 0.000 1.030 314 N CA 2.900 55.947 53.050 -0.004 0.000 0.856 314 N CB -0.472 38.012 38.487 -0.005 0.000 1.023 314 N HN 0.685 nan 8.380 nan 0.000 0.424 315 E N -0.759 119.438 120.200 -0.005 0.000 2.072 315 E HA -0.216 4.135 4.350 0.000 0.000 0.191 315 E C 2.001 178.599 176.600 -0.003 0.000 0.985 315 E CA 1.210 57.608 56.400 -0.005 0.000 0.801 315 E CB -0.994 28.703 29.700 -0.006 0.000 0.750 315 E HN 0.690 nan 8.360 nan 0.000 0.452 316 Q N 1.278 121.076 119.800 -0.003 0.000 2.096 316 Q HA -0.275 4.065 4.340 0.000 0.000 0.208 316 Q C 2.194 178.194 176.000 0.000 0.000 0.993 316 Q CA 2.402 58.205 55.803 -0.001 0.000 0.862 316 Q CB -0.422 28.315 28.738 -0.001 0.000 0.915 316 Q HN 0.602 nan 8.270 nan 0.000 0.416 317 Q N -0.416 119.385 119.800 0.001 0.000 2.224 317 Q HA -0.050 4.290 4.340 0.000 0.000 0.203 317 Q C 1.913 177.915 176.000 0.002 0.000 0.970 317 Q CA 0.794 56.599 55.803 0.002 0.000 0.865 317 Q CB -0.269 28.470 28.738 0.003 0.000 0.922 317 Q HN 0.491 nan 8.270 nan 0.000 0.445 318 A N 1.970 124.789 122.820 -0.001 0.000 1.873 318 A HA -0.177 4.143 4.320 0.000 0.000 0.211 318 A C 2.359 179.942 177.584 -0.002 0.000 1.218 318 A CA 1.831 53.867 52.037 -0.002 0.000 0.659 318 A CB -1.315 17.682 19.000 -0.005 0.000 0.853 318 A HN 0.394 nan 8.150 nan 0.000 0.466 319 A N -0.965 121.853 122.820 -0.003 0.000 1.978 319 A HA -0.197 4.123 4.320 0.000 0.000 0.220 319 A C 1.945 179.531 177.584 0.002 0.000 1.170 319 A CA 2.032 54.068 52.037 -0.002 0.000 0.636 319 A CB -0.694 18.305 19.000 -0.003 0.000 0.810 319 A HN 0.746 nan 8.150 nan 0.000 0.448 320 E N -1.112 119.090 120.200 0.003 0.000 2.396 320 E HA -0.168 4.182 4.350 0.000 0.000 0.200 320 E C 1.569 178.175 176.600 0.009 0.000 1.023 320 E CA 0.830 57.234 56.400 0.006 0.000 0.857 320 E CB -0.052 29.652 29.700 0.006 0.000 0.775 320 E HN 0.456 nan 8.360 nan 0.000 0.525 321 L N 0.631 121.858 121.223 0.007 0.000 2.286 321 L HA 0.065 4.405 4.340 0.000 0.000 0.203 321 L C 1.630 178.506 176.870 0.010 0.000 1.068 321 L CA 1.378 56.224 54.840 0.010 0.000 0.811 321 L CB -0.441 41.622 42.059 0.007 0.000 0.989 321 L HN 0.069 nan 8.230 nan 0.000 0.467 322 E N -0.644 119.558 120.200 0.003 0.000 2.021 322 E HA -0.250 4.101 4.350 0.000 0.000 0.200 322 E C 1.794 178.399 176.600 0.008 0.000 1.015 322 E CA 2.122 58.520 56.400 -0.002 0.000 0.824 322 E CB -0.595 29.100 29.700 -0.009 0.000 0.762 322 E HN 0.425 nan 8.360 nan 0.000 0.454 323 T N 1.498 116.058 114.554 0.010 0.000 2.427 323 T HA -0.369 3.981 4.350 0.000 0.000 0.244 323 T C 2.047 176.764 174.700 0.029 0.000 1.325 323 T CA 1.754 63.865 62.100 0.018 0.000 1.173 323 T CB -1.032 67.845 68.868 0.016 0.000 0.859 323 T HN 0.398 nan 8.240 nan 0.000 0.415 324 C N 1.823 121.140 119.300 0.028 0.000 2.353 324 C HA -0.217 4.243 4.460 0.000 0.000 0.272 324 C C 2.712 177.733 174.990 0.051 0.000 1.165 324 C CA 1.796 60.835 59.018 0.036 0.000 1.786 324 C CB -1.190 26.567 27.740 0.029 0.000 2.071 324 C HN 0.622 nan 8.230 nan 0.000 0.451 325 K N -0.097 120.333 120.400 0.050 0.000 1.991 325 K HA -0.159 4.161 4.320 0.000 0.000 0.212 325 K C 2.063 178.724 176.600 0.102 0.000 1.049 325 K CA 2.042 58.372 56.287 0.072 0.000 0.932 325 K CB -0.306 32.225 32.500 0.052 0.000 0.717 325 K HN 0.466 nan 8.250 nan 0.000 0.441 326 E N 0.971 121.213 120.200 0.070 0.000 2.130 326 E HA -0.226 4.124 4.350 0.000 0.000 0.196 326 E C 2.046 178.731 176.600 0.141 0.000 0.998 326 E CA 1.278 57.728 56.400 0.083 0.000 0.806 326 E CB -0.164 29.554 29.700 0.031 0.000 0.738 326 E HN 0.392 nan 8.360 nan 0.000 0.459 327 Q N -0.102 119.761 119.800 0.106 0.000 2.016 327 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 327 Q C 2.415 178.491 176.000 0.127 0.000 0.978 327 Q CA 0.717 56.581 55.803 0.102 0.000 0.833 327 Q CB -0.473 28.305 28.738 0.066 0.000 0.895 327 Q HN 0.213 nan 8.270 nan 0.000 0.427 328 L N 0.573 121.870 121.223 0.122 0.000 2.151 328 L HA -0.225 4.115 4.340 0.000 0.000 0.215 328 L C 2.058 179.024 176.870 0.161 0.000 1.084 328 L CA 1.602 56.512 54.840 0.116 0.000 0.764 328 L CB -0.578 41.549 42.059 0.112 0.000 0.891 328 L HN 0.092 nan 8.230 nan 0.000 0.435 329 F N -0.177 119.819 119.950 0.077 0.000 2.009 329 F HA -0.231 4.296 4.527 0.000 0.000 0.293 329 F C 2.529 178.391 175.800 0.102 0.000 1.156 329 F CA 1.802 59.870 58.000 0.113 0.000 1.168 329 F CB -0.619 38.450 39.000 0.115 0.000 0.981 329 F HN 0.048 nan 8.300 nan 0.000 0.475 330 Q N 0.165 120.128 119.800 0.272 0.000 2.217 330 Q HA -0.211 4.129 4.340 0.000 0.000 0.209 330 Q C 2.465 178.493 176.000 0.046 0.000 0.988 330 Q CA 1.800 57.688 55.803 0.142 0.000 0.878 330 Q CB -1.044 27.793 28.738 0.165 0.000 0.909 330 Q HN 0.448 nan 8.270 nan 0.000 0.424 331 S N 0.143 115.873 115.700 0.051 0.000 2.344 331 S HA -0.224 4.246 4.470 0.000 0.000 0.217 331 S C 1.800 176.389 174.600 -0.018 0.000 1.033 331 S CA 1.566 59.779 58.200 0.020 0.000 1.017 331 S CB -0.411 62.805 63.200 0.027 0.000 0.941 331 S HN 0.544 nan 8.310 nan 0.000 0.430 332 N N 0.722 119.394 118.700 -0.047 0.000 2.120 332 N HA -0.105 4.635 4.740 0.000 0.000 0.188 332 N C 1.941 177.391 175.510 -0.101 0.000 1.024 332 N CA 1.962 54.963 53.050 -0.081 0.000 0.852 332 N CB -0.468 37.962 38.487 -0.094 0.000 1.003 332 N HN 0.566 nan 8.380 nan 0.000 0.424 333 M N 0.316 119.813 119.600 -0.172 0.000 2.106 333 M HA -0.199 4.281 4.480 0.000 0.000 0.259 333 M C 2.012 178.288 176.300 -0.040 0.000 1.068 333 M CA 1.827 57.038 55.300 -0.148 0.000 1.100 333 M CB -0.214 32.275 32.600 -0.184 0.000 1.351 333 M HN 0.321 nan 8.290 nan 0.000 0.404 334 E N -0.295 119.895 120.200 -0.018 0.000 2.208 334 E HA -0.215 4.135 4.350 0.000 0.000 0.193 334 E C 2.111 178.715 176.600 0.007 0.000 0.988 334 E CA 0.612 57.016 56.400 0.007 0.000 0.828 334 E CB -0.113 29.597 29.700 0.016 0.000 0.763 334 E HN 0.514 nan 8.360 nan 0.000 0.478 335 R N 1.082 121.578 120.500 -0.006 0.000 2.075 335 R HA -0.129 4.211 4.340 0.000 0.000 0.232 335 R C 2.296 178.611 176.300 0.024 0.000 1.126 335 R CA 1.394 57.494 56.100 0.001 0.000 0.963 335 R CB -0.070 30.216 30.300 -0.024 0.000 0.858 335 R HN 0.025 nan 8.270 nan 0.000 0.435 336 K N 0.642 121.048 120.400 0.012 0.000 1.987 336 K HA -0.266 4.054 4.320 0.000 0.000 0.216 336 K C 1.966 178.614 176.600 0.081 0.000 1.051 336 K CA 2.208 58.521 56.287 0.042 0.000 0.942 336 K CB -0.220 32.294 32.500 0.024 0.000 0.722 336 K HN 0.057 nan 8.250 nan 0.000 0.444 337 E N 0.922 121.159 120.200 0.062 0.000 2.086 337 E HA -0.244 4.106 4.350 0.000 0.000 0.205 337 E C 1.940 178.566 176.600 0.044 0.000 1.027 337 E CA 1.824 58.261 56.400 0.062 0.000 0.830 337 E CB -0.433 29.294 29.700 0.046 0.000 0.751 337 E HN 0.371 nan 8.360 nan 0.000 0.456 338 L N -0.587 120.658 121.223 0.037 0.000 2.131 338 L HA -0.200 4.140 4.340 0.000 0.000 0.210 338 L C 2.467 179.342 176.870 0.008 0.000 1.092 338 L CA 1.683 56.534 54.840 0.018 0.000 0.759 338 L CB -0.311 41.760 42.059 0.020 0.000 0.903 338 L HN 0.364 nan 8.230 nan 0.000 0.435 339 H N -0.687 118.354 119.070 -0.049 0.000 2.357 339 H HA -0.176 4.380 4.556 0.000 0.000 0.301 339 H C 2.082 177.339 175.328 -0.119 0.000 1.082 339 H CA 2.076 58.078 56.048 -0.078 0.000 1.342 339 H CB 0.138 29.851 29.762 -0.082 0.000 1.389 339 H HN 0.235 nan 8.280 nan 0.000 0.511 340 N N -0.934 117.712 118.700 -0.091 0.000 2.166 340 N HA -0.129 4.611 4.740 0.000 0.000 0.186 340 N C 1.624 177.027 175.510 -0.177 0.000 1.019 340 N CA 1.772 54.687 53.050 -0.224 0.000 0.856 340 N CB -0.175 38.210 38.487 -0.169 0.000 0.993 340 N HN 0.331 nan 8.380 nan 0.000 0.426 341 T N -0.357 114.135 114.554 -0.102 0.000 2.607 341 T HA -0.147 4.203 4.350 0.000 0.000 0.267 341 T C 1.934 176.564 174.700 -0.118 0.000 1.049 341 T CA 1.725 63.777 62.100 -0.080 0.000 1.162 341 T CB -0.644 68.198 68.868 -0.045 0.000 0.863 341 T HN 0.030 nan 8.240 nan 0.000 0.424 342 V N 1.617 121.437 119.914 -0.158 0.000 2.332 342 V HA -0.203 3.917 4.120 0.000 0.000 0.248 342 V C 2.637 178.614 176.094 -0.195 0.000 1.055 342 V CA 1.444 63.643 62.300 -0.170 0.000 1.038 342 V CB -0.669 31.030 31.823 -0.206 0.000 0.651 342 V HN 0.411 nan 8.190 nan 0.000 0.450 343 M N -0.471 118.957 119.600 -0.285 0.000 2.108 343 M HA -0.180 4.300 4.480 0.000 0.000 0.261 343 M C 2.118 178.325 176.300 -0.154 0.000 1.066 343 M CA 1.703 56.853 55.300 -0.251 0.000 1.107 343 M CB -1.341 31.063 32.600 -0.326 0.000 1.356 343 M HN 0.433 nan 8.290 nan 0.000 0.406 344 D N 0.335 120.653 120.400 -0.137 0.000 2.084 344 D HA -0.114 4.526 4.640 0.000 0.000 0.194 344 D C 2.147 178.407 176.300 -0.067 0.000 0.990 344 D CA 1.147 55.096 54.000 -0.085 0.000 0.826 344 D CB 0.060 40.821 40.800 -0.065 0.000 0.971 344 D HN 0.319 nan 8.370 nan 0.000 0.453 345 L N 0.357 121.539 121.223 -0.068 0.000 2.201 345 L HA -0.075 4.265 4.340 0.000 0.000 0.212 345 L C 2.607 179.446 176.870 -0.053 0.000 1.105 345 L CA 0.595 55.403 54.840 -0.054 0.000 0.775 345 L CB -0.279 41.750 42.059 -0.051 0.000 0.913 345 L HN -0.068 nan 8.230 nan 0.000 0.440 346 R N -0.188 120.275 120.500 -0.062 0.000 2.193 346 R HA 0.067 4.407 4.340 0.000 0.000 0.213 346 R C 1.207 177.479 176.300 -0.046 0.000 1.055 346 R CA 0.981 57.052 56.100 -0.048 0.000 0.995 346 R CB 0.350 30.621 30.300 -0.048 0.000 0.893 346 R HN 0.525 nan 8.270 nan 0.000 0.459 347 G N -1.050 107.717 108.800 -0.054 0.000 1.927 347 G HA2 -0.157 3.803 3.960 0.000 0.000 0.076 347 G HA3 -0.157 3.803 3.960 0.000 0.000 0.076 347 G C 0.015 174.887 174.900 -0.046 0.000 0.850 347 G CA 0.182 45.249 45.100 -0.055 0.000 1.089 347 G HN 0.152 nan 8.290 nan 0.000 0.317 348 N N -1.538 117.138 118.700 -0.040 0.000 2.696 348 N HA -0.105 4.635 4.740 0.000 0.000 0.148 348 N C -0.420 175.087 175.510 -0.005 0.000 1.623 348 N CA 1.081 54.117 53.050 -0.023 0.000 2.829 348 N CB -0.700 37.779 38.487 -0.013 0.000 1.380 348 N HN 0.580 nan 8.380 nan 0.000 1.012 349 I N 1.916 122.471 120.570 -0.024 0.000 2.595 349 I HA 0.291 4.461 4.170 0.000 0.000 0.276 349 I C -0.715 175.346 176.117 -0.094 0.000 1.109 349 I CA -0.407 60.880 61.300 -0.021 0.000 1.084 349 I CB 1.173 39.172 38.000 -0.002 0.000 1.206 349 I HN -0.060 nan 8.210 nan 0.000 0.486 350 R N 4.066 124.482 120.500 -0.140 0.000 2.604 350 R HA 0.811 5.151 4.340 0.000 0.000 0.287 350 R C -0.940 175.048 176.300 -0.520 0.000 0.970 350 R CA -0.945 54.937 56.100 -0.365 0.000 0.946 350 R CB 3.028 33.090 30.300 -0.397 0.000 1.127 350 R HN 0.163 nan 8.270 nan 0.000 0.473 351 V N 3.332 122.845 119.914 -0.669 0.000 2.680 351 V HA 0.555 4.675 4.120 0.000 0.000 0.309 351 V C -0.941 174.747 176.094 -0.677 0.000 1.052 351 V CA -0.541 61.486 62.300 -0.455 0.000 0.908 351 V CB 1.579 33.324 31.823 -0.130 0.000 1.001 351 V HN 0.557 nan 8.190 nan 0.000 0.431 352 F N 2.244 122.139 119.950 -0.093 0.000 2.640 352 F HA 0.735 5.262 4.527 0.000 0.000 0.324 352 F C -0.041 175.637 175.800 -0.203 0.000 1.077 352 F CA -0.700 57.235 58.000 -0.109 0.000 0.965 352 F CB 1.699 40.642 39.000 -0.094 0.000 1.351 352 F HN 0.553 nan 8.300 nan 0.000 0.487 353 C N 1.933 121.155 119.300 -0.129 0.000 2.498 353 C HA 0.790 5.250 4.460 0.000 0.000 0.316 353 C C -0.899 174.108 174.990 0.028 0.000 1.209 353 C CA -0.558 58.272 59.018 -0.314 0.000 1.518 353 C CB 1.093 28.184 27.740 -1.081 0.000 2.147 353 C HN 0.926 nan 8.230 nan 0.000 0.483 354 R N 5.398 125.927 120.500 0.048 0.000 2.513 354 R HA 0.723 5.063 4.340 0.000 0.000 0.301 354 R C -1.495 174.761 176.300 -0.072 0.000 0.968 354 R CA -0.527 55.602 56.100 0.047 0.000 0.872 354 R CB 1.043 31.379 30.300 0.060 0.000 1.177 354 R HN 0.840 nan 8.270 nan 0.000 0.444 355 I N 5.184 125.665 120.570 -0.150 0.000 2.377 355 I HA 0.384 4.554 4.170 0.000 0.000 0.293 355 I C 0.057 176.056 176.117 -0.197 0.000 0.987 355 I CA -0.970 60.172 61.300 -0.263 0.000 1.185 355 I CB 1.699 39.399 38.000 -0.500 0.000 1.341 355 I HN 0.551 nan 8.210 nan 0.000 0.455 356 R N 7.141 127.525 120.500 -0.193 0.000 2.428 356 R HA 0.574 4.914 4.340 0.000 0.000 0.294 356 R C -2.741 173.447 176.300 -0.187 0.000 1.000 356 R CA -1.823 54.175 56.100 -0.170 0.000 0.960 356 R CB 0.343 30.553 30.300 -0.151 0.000 1.076 356 R HN 0.242 nan 8.270 nan 0.000 0.475 357 P HA 0.182 nan 4.420 nan 0.000 0.275 357 P C -2.438 174.833 177.300 -0.048 0.000 1.228 357 P CA -1.481 61.567 63.100 -0.087 0.000 0.786 357 P CB 0.386 32.056 31.700 -0.051 0.000 0.927 358 P HA 0.210 nan 4.420 nan 0.000 0.272 358 P C -0.162 177.221 177.300 0.138 0.000 1.223 358 P CA 0.100 63.323 63.100 0.204 0.000 0.784 358 P CB 0.423 32.316 31.700 0.322 0.000 0.923 359 L N 1.480 122.798 121.223 0.159 0.000 2.387 359 L HA 0.257 4.597 4.340 0.000 0.000 0.266 359 L C 1.532 178.440 176.870 0.064 0.000 1.059 359 L CA -0.570 54.316 54.840 0.076 0.000 0.801 359 L CB 0.527 42.618 42.059 0.054 0.000 1.223 359 L HN 0.292 nan 8.230 nan 0.000 0.456 360 E N -0.089 120.133 120.200 0.037 0.000 2.331 360 E HA -0.144 4.206 4.350 0.000 0.000 0.199 360 E C 1.361 177.973 176.600 0.020 0.000 1.008 360 E CA 1.207 57.624 56.400 0.028 0.000 0.843 360 E CB -0.055 29.656 29.700 0.019 0.000 0.761 360 E HN 0.594 nan 8.360 nan 0.000 0.507 361 S N -0.638 115.072 115.700 0.016 0.000 2.582 361 S HA 0.208 4.678 4.470 0.000 0.000 0.234 361 S C 0.499 175.086 174.600 -0.021 0.000 0.961 361 S CA -0.354 57.845 58.200 -0.002 0.000 0.953 361 S CB 0.102 63.300 63.200 -0.003 0.000 0.800 361 S HN 0.158 nan 8.310 nan 0.000 0.471 362 E N 0.332 120.530 120.200 -0.003 0.000 2.948 362 E HA 0.143 4.493 4.350 0.000 0.000 0.186 362 E C 0.419 177.032 176.600 0.022 0.000 0.951 362 E CA -0.116 56.254 56.400 -0.050 0.000 1.308 362 E CB 0.326 30.000 29.700 -0.045 0.000 1.037 362 E HN 0.387 nan 8.360 nan 0.000 0.469 363 E N 0.904 121.123 120.200 0.033 0.000 2.204 363 E HA -0.059 4.291 4.350 0.000 0.000 0.194 363 E C 0.446 177.071 176.600 0.040 0.000 0.989 363 E CA 0.778 57.210 56.400 0.053 0.000 0.824 363 E CB -0.022 29.701 29.700 0.039 0.000 0.756 363 E HN 0.321 nan 8.360 nan 0.000 0.477 364 N N 0.954 119.658 118.700 0.007 0.000 2.453 364 N HA 0.109 4.849 4.740 0.000 0.000 0.270 364 N C -0.100 175.396 175.510 -0.024 0.000 1.195 364 N CA -0.244 52.806 53.050 -0.000 0.000 0.902 364 N CB 0.602 39.084 38.487 -0.008 0.000 1.186 364 N HN -0.133 nan 8.380 nan 0.000 0.510 365 R N 0.812 121.293 120.500 -0.030 0.000 2.720 365 R HA 0.400 4.740 4.340 0.000 0.000 0.272 365 R C -0.559 175.769 176.300 0.047 0.000 0.991 365 R CA -0.414 55.628 56.100 -0.097 0.000 1.010 365 R CB 0.689 30.752 30.300 -0.395 0.000 1.141 365 R HN -0.061 nan 8.270 nan 0.000 0.494 366 M N 2.787 122.424 119.600 0.061 0.000 2.084 366 M HA 0.250 4.730 4.480 0.000 0.000 0.351 366 M C -0.349 176.127 176.300 0.294 0.000 1.240 366 M CA -0.405 54.976 55.300 0.134 0.000 1.083 366 M CB 0.548 33.188 32.600 0.066 0.000 1.593 366 M HN 0.663 nan 8.290 nan 0.000 0.463 367 C N 1.870 121.336 119.300 0.277 0.000 2.605 367 C HA 0.656 5.116 4.460 0.000 0.000 0.340 367 C C 0.960 176.003 174.990 0.089 0.000 2.213 367 C CA -0.484 58.702 59.018 0.280 0.000 1.873 367 C CB 1.282 29.159 27.740 0.227 0.000 1.927 367 C HN 0.905 nan 8.230 nan 0.000 0.483 368 C N -0.352 118.898 119.300 -0.084 0.000 3.119 368 C HA 0.618 5.078 4.460 0.000 0.000 0.359 368 C C -0.061 174.605 174.990 -0.540 0.000 1.486 368 C CA -0.351 58.450 59.018 -0.362 0.000 1.556 368 C CB 1.380 28.773 27.740 -0.579 0.000 2.063 368 C HN 0.821 nan 8.230 nan 0.000 0.454 369 T N 1.304 115.539 114.554 -0.532 0.000 2.794 369 T HA 0.206 4.556 4.350 0.000 0.000 0.304 369 T C -0.870 173.533 174.700 -0.494 0.000 0.973 369 T CA 0.223 62.092 62.100 -0.384 0.000 0.972 369 T CB -0.259 68.480 68.868 -0.216 0.000 0.952 369 T HN 0.548 nan 8.240 nan 0.000 0.509 370 W N 3.050 124.270 121.300 -0.133 0.000 2.416 370 W HA 0.331 4.991 4.660 0.000 0.000 0.318 370 W C 0.226 176.422 176.519 -0.538 0.000 1.150 370 W CA -0.898 56.282 57.345 -0.275 0.000 1.392 370 W CB 0.375 29.648 29.460 -0.313 0.000 1.311 370 W HN 0.389 nan 8.180 nan 0.000 0.436 371 T N 3.171 117.609 114.554 -0.195 0.000 2.749 371 T HA 0.267 4.617 4.350 0.000 0.000 0.287 371 T C -0.728 173.754 174.700 -0.363 0.000 0.970 371 T CA -0.471 61.414 62.100 -0.357 0.000 0.980 371 T CB 0.446 69.116 68.868 -0.331 0.000 0.924 371 T HN 0.202 nan 8.240 nan 0.000 0.456 372 Y N 3.108 123.306 120.300 -0.171 0.000 2.804 372 Y HA 0.178 4.728 4.550 0.000 0.000 0.330 372 Y C 0.811 176.658 175.900 -0.089 0.000 1.092 372 Y CA -1.237 56.809 58.100 -0.090 0.000 1.315 372 Y CB 0.171 38.632 38.460 0.002 0.000 1.188 372 Y HN 0.638 nan 8.280 nan 0.000 0.512 373 H N 3.074 122.298 119.070 0.256 0.000 3.118 373 H HA 0.102 4.658 4.556 0.000 0.000 0.266 373 H C 0.088 175.503 175.328 0.145 0.000 1.465 373 H CA -0.114 56.028 56.048 0.157 0.000 1.460 373 H CB -0.433 29.400 29.762 0.119 0.000 1.661 373 H HN 0.817 nan 8.280 nan 0.000 0.516 374 D N 1.226 121.750 120.400 0.207 0.000 10.746 374 D HA -0.190 4.450 4.640 0.000 0.000 0.347 374 D C 0.794 177.162 176.300 0.112 0.000 3.135 374 D CA 0.638 54.721 54.000 0.138 0.000 2.657 374 D CB 0.012 40.885 40.800 0.122 0.000 1.219 374 D HN 0.657 nan 8.370 nan 0.000 0.943 375 E N 0.590 120.826 120.200 0.060 0.000 2.482 375 E HA -0.012 4.338 4.350 0.000 0.000 0.200 375 E C 0.646 177.242 176.600 -0.005 0.000 1.147 375 E CA 0.792 57.197 56.400 0.008 0.000 0.912 375 E CB -0.301 29.389 29.700 -0.016 0.000 0.938 375 E HN 0.545 nan 8.360 nan 0.000 0.519 376 S N -1.097 114.643 115.700 0.067 0.000 2.998 376 S HA 0.140 4.610 4.470 0.000 0.000 0.256 376 S C -0.203 174.532 174.600 0.225 0.000 0.970 376 S CA -0.483 57.783 58.200 0.110 0.000 1.238 376 S CB 0.861 64.109 63.200 0.081 0.000 1.170 376 S HN 0.084 nan 8.310 nan 0.000 0.663 377 T N 1.373 116.070 114.554 0.238 0.000 2.916 377 T HA 0.751 5.101 4.350 0.000 0.000 0.305 377 T C -1.763 173.160 174.700 0.373 0.000 1.119 377 T CA -0.542 61.755 62.100 0.328 0.000 1.008 377 T CB 1.897 70.926 68.868 0.269 0.000 1.129 377 T HN 0.616 nan 8.240 nan 0.000 0.480 378 V N 1.756 121.953 119.914 0.472 0.000 3.000 378 V HA 0.667 4.787 4.120 0.000 0.000 0.300 378 V C -1.792 174.606 176.094 0.506 0.000 1.251 378 V CA -0.586 61.997 62.300 0.473 0.000 0.972 378 V CB 2.086 34.260 31.823 0.584 0.000 1.065 378 V HN 0.972 nan 8.190 nan 0.000 0.431 379 E N 5.349 125.746 120.200 0.328 0.000 2.199 379 E HA 0.684 5.034 4.350 0.000 0.000 0.269 379 E C -1.269 175.486 176.600 0.259 0.000 0.899 379 E CA -0.804 55.793 56.400 0.327 0.000 0.772 379 E CB 1.993 31.905 29.700 0.353 0.000 1.155 379 E HN 0.851 nan 8.360 nan 0.000 0.408 380 L N 1.067 122.434 121.223 0.241 0.000 2.322 380 L HA 0.675 5.015 4.340 0.000 0.000 0.269 380 L C -1.038 175.835 176.870 0.006 0.000 1.012 380 L CA -0.740 54.042 54.840 -0.096 0.000 0.815 380 L CB 1.793 43.731 42.059 -0.202 0.000 1.295 380 L HN 0.558 nan 8.230 nan 0.000 0.438 381 Q N 0.996 120.721 119.800 -0.125 0.000 2.353 381 Q HA 0.292 4.632 4.340 0.000 0.000 0.275 381 Q C -1.305 174.561 176.000 -0.222 0.000 1.029 381 Q CA -0.620 55.158 55.803 -0.041 0.000 0.848 381 Q CB 2.335 31.021 28.738 -0.086 0.000 1.390 381 Q HN 0.796 nan 8.270 nan 0.000 0.401 382 S N 1.995 117.395 115.700 -0.501 0.000 2.488 382 S HA 0.186 4.656 4.470 0.000 0.000 0.278 382 S C 0.964 175.343 174.600 -0.368 0.000 1.259 382 S CA -0.275 57.462 58.200 -0.772 0.000 1.061 382 S CB 0.174 62.652 63.200 -1.204 0.000 0.910 382 S HN 0.690 nan 8.310 nan 0.000 0.491 383 I N 2.840 123.251 120.570 -0.264 0.000 3.102 383 I HA -0.095 4.075 4.170 0.000 0.000 0.278 383 I C 0.742 176.772 176.117 -0.144 0.000 1.316 383 I CA 0.581 61.783 61.300 -0.163 0.000 1.425 383 I CB -0.208 37.728 38.000 -0.107 0.000 1.073 383 I HN 0.611 nan 8.210 nan 0.000 0.503 384 D N 0.713 121.000 120.400 -0.188 0.000 2.325 384 D HA 0.192 4.833 4.640 0.000 0.000 0.251 384 D C 0.979 177.204 176.300 -0.126 0.000 1.196 384 D CA 0.140 54.053 54.000 -0.144 0.000 0.866 384 D CB 1.537 42.239 40.800 -0.164 0.000 1.101 384 D HN 0.156 nan 8.370 nan 0.000 0.476 385 A N 3.928 126.697 122.820 -0.086 0.000 1.969 385 A HA -0.174 4.146 4.320 0.000 0.000 0.218 385 A C 1.879 179.428 177.584 -0.057 0.000 1.169 385 A CA 1.126 53.123 52.037 -0.067 0.000 0.635 385 A CB -0.366 18.604 19.000 -0.049 0.000 0.810 385 A HN 0.597 nan 8.150 nan 0.000 0.445 386 Q N -0.759 119.008 119.800 -0.055 0.000 2.364 386 Q HA 0.110 4.450 4.340 0.000 0.000 0.207 386 Q C 1.748 177.721 176.000 -0.044 0.000 0.970 386 Q CA 1.403 57.181 55.803 -0.041 0.000 0.888 386 Q CB -0.266 28.451 28.738 -0.035 0.000 0.951 386 Q HN 0.637 nan 8.270 nan 0.000 0.469 387 A N -0.171 122.606 122.820 -0.072 0.000 1.944 387 A HA 0.034 4.354 4.320 0.000 0.000 0.209 387 A C 1.792 179.333 177.584 -0.073 0.000 1.328 387 A CA 0.713 52.702 52.037 -0.080 0.000 0.693 387 A CB -0.503 18.406 19.000 -0.151 0.000 0.994 387 A HN 0.275 nan 8.150 nan 0.000 0.485 388 K N 0.878 121.213 120.400 -0.109 0.000 2.163 388 K HA -0.271 4.049 4.320 0.000 0.000 0.210 388 K C 2.002 178.584 176.600 -0.029 0.000 1.048 388 K CA 2.471 58.712 56.287 -0.077 0.000 0.928 388 K CB -0.194 32.255 32.500 -0.086 0.000 0.716 388 K HN 0.599 nan 8.250 nan 0.000 0.459 389 S N -0.103 115.580 115.700 -0.029 0.000 2.406 389 S HA 0.044 4.514 4.470 0.000 0.000 0.224 389 S C 1.176 175.774 174.600 -0.004 0.000 1.030 389 S CA 0.323 58.514 58.200 -0.016 0.000 0.958 389 S CB 0.118 63.306 63.200 -0.019 0.000 0.811 389 S HN 0.168 nan 8.310 nan 0.000 0.489 390 K N 1.689 122.088 120.400 -0.003 0.000 2.627 390 K HA 0.282 4.602 4.320 0.000 0.000 0.212 390 K C 0.786 177.405 176.600 0.032 0.000 1.041 390 K CA 0.172 56.465 56.287 0.010 0.000 1.205 390 K CB -0.366 32.138 32.500 0.007 0.000 0.936 390 K HN 0.758 nan 8.250 nan 0.000 0.489 391 M N -4.565 115.058 119.600 0.039 0.000 2.204 391 M HA 0.215 4.695 4.480 0.000 0.000 0.407 391 M C 0.883 177.214 176.300 0.052 0.000 0.920 391 M CA -0.066 55.277 55.300 0.072 0.000 1.037 391 M CB 0.560 33.244 32.600 0.141 0.000 2.010 391 M HN 0.037 nan 8.290 nan 0.000 0.674 392 G N 2.706 111.521 108.800 0.026 0.000 2.629 392 G HA2 -0.279 3.681 3.960 0.000 0.000 0.313 392 G HA3 -0.279 3.681 3.960 0.000 0.000 0.313 392 G C -0.470 174.430 174.900 -0.000 0.000 1.217 392 G CA 0.603 45.707 45.100 0.007 0.000 0.994 392 G HN 0.655 nan 8.290 nan 0.000 0.549 393 Q N 0.912 120.697 119.800 -0.026 0.000 2.256 393 Q HA 0.539 4.879 4.340 0.000 0.000 0.254 393 Q C -0.422 175.514 176.000 -0.107 0.000 0.916 393 Q CA -0.160 55.604 55.803 -0.065 0.000 0.932 393 Q CB 1.315 29.994 28.738 -0.099 0.000 1.207 393 Q HN 0.443 nan 8.270 nan 0.000 0.426 394 Q N 2.589 122.315 119.800 -0.122 0.000 2.719 394 Q HA 0.371 4.711 4.340 0.000 0.000 0.376 394 Q C -1.017 174.755 176.000 -0.380 0.000 0.856 394 Q CA -0.052 55.630 55.803 -0.202 0.000 1.038 394 Q CB 0.846 29.639 28.738 0.091 0.000 1.418 394 Q HN 0.652 nan 8.270 nan 0.000 0.395 395 I N 0.648 120.841 120.570 -0.630 0.000 2.406 395 I HA 0.573 4.743 4.170 0.000 0.000 0.290 395 I C -1.541 174.183 176.117 -0.654 0.000 0.999 395 I CA -0.904 60.156 61.300 -0.401 0.000 1.124 395 I CB 0.831 38.744 38.000 -0.144 0.000 1.289 395 I HN 0.005 nan 8.210 nan 0.000 0.441 396 F N 4.744 124.765 119.950 0.117 0.000 2.591 396 F HA 0.531 5.058 4.527 0.000 0.000 0.309 396 F C -0.133 175.629 175.800 -0.065 0.000 1.098 396 F CA -0.740 57.228 58.000 -0.054 0.000 0.937 396 F CB 2.058 40.980 39.000 -0.131 0.000 1.250 396 F HN 0.361 nan 8.300 nan 0.000 0.447 397 S N 1.025 116.659 115.700 -0.111 0.000 2.566 397 S HA 0.907 5.377 4.470 0.000 0.000 0.298 397 S C -1.295 173.054 174.600 -0.418 0.000 1.083 397 S CA -0.545 57.618 58.200 -0.062 0.000 0.978 397 S CB 1.765 64.964 63.200 -0.003 0.000 1.073 397 S HN 0.406 nan 8.310 nan 0.000 0.491 398 F N -0.091 119.863 119.950 0.007 0.000 2.691 398 F HA 0.447 4.974 4.527 0.000 0.000 0.334 398 F C 0.572 176.310 175.800 -0.104 0.000 1.107 398 F CA -1.430 56.524 58.000 -0.076 0.000 0.991 398 F CB 0.533 39.495 39.000 -0.063 0.000 1.400 398 F HN 0.489 nan 8.300 nan 0.000 0.503 399 D N -0.484 119.911 120.400 -0.009 0.000 2.378 399 D HA 0.102 4.742 4.640 0.000 0.000 0.227 399 D C -0.176 176.203 176.300 0.132 0.000 1.012 399 D CA 0.956 54.923 54.000 -0.056 0.000 0.905 399 D CB 0.215 40.843 40.800 -0.288 0.000 0.895 399 D HN 0.389 nan 8.370 nan 0.000 0.532 400 Q N -1.193 118.724 119.800 0.194 0.000 2.962 400 Q HA 0.249 4.589 4.340 0.000 0.000 0.270 400 Q C -2.438 173.534 176.000 -0.047 0.000 0.949 400 Q CA -0.541 55.319 55.803 0.095 0.000 0.829 400 Q CB 0.710 29.535 28.738 0.145 0.000 1.869 400 Q HN -0.099 nan 8.270 nan 0.000 0.494 401 V N 2.413 122.105 119.914 -0.370 0.000 2.760 401 V HA 0.701 4.821 4.120 0.000 0.000 0.309 401 V C -1.190 174.457 176.094 -0.745 0.000 1.077 401 V CA -0.564 61.484 62.300 -0.420 0.000 0.910 401 V CB 1.696 33.374 31.823 -0.240 0.000 1.008 401 V HN 0.667 nan 8.190 nan 0.000 0.424 402 F N 3.269 123.025 119.950 -0.323 0.000 2.444 402 F HA 0.680 5.207 4.527 0.000 0.000 0.342 402 F C 0.416 175.930 175.800 -0.475 0.000 1.121 402 F CA -0.578 57.143 58.000 -0.465 0.000 0.997 402 F CB 1.224 40.070 39.000 -0.256 0.000 1.130 402 F HN 0.723 nan 8.300 nan 0.000 0.454 403 H N 0.868 119.862 119.070 -0.127 0.000 2.544 403 H HA 0.444 5.000 4.556 0.000 0.000 0.342 403 H C -2.344 172.928 175.328 -0.093 0.000 1.185 403 H CA -3.033 52.892 56.048 -0.205 0.000 1.264 403 H CB -0.100 29.435 29.762 -0.379 0.000 1.607 403 H HN 0.232 nan 8.280 nan 0.000 0.550 404 P HA -0.223 nan 4.420 nan 0.000 0.221 404 P C 0.430 177.765 177.300 0.057 0.000 1.142 404 P CA 1.261 64.369 63.100 0.013 0.000 0.804 404 P CB 0.127 31.822 31.700 -0.009 0.000 0.756 405 L N -2.617 118.699 121.223 0.155 0.000 2.640 405 L HA 0.138 4.478 4.340 0.000 0.000 0.230 405 L C 0.577 177.517 176.870 0.117 0.000 1.123 405 L CA 0.526 55.445 54.840 0.133 0.000 0.900 405 L CB -0.974 41.174 42.059 0.149 0.000 1.146 405 L HN -0.254 nan 8.230 nan 0.000 0.484 406 S N 0.476 116.229 115.700 0.088 0.000 2.455 406 S HA 0.262 4.732 4.470 0.000 0.000 0.278 406 S C 0.841 175.459 174.600 0.031 0.000 1.216 406 S CA -0.341 57.895 58.200 0.059 0.000 1.055 406 S CB 0.596 63.846 63.200 0.084 0.000 0.939 406 S HN 0.421 nan 8.310 nan 0.000 0.494 407 S N 3.611 119.331 115.700 0.032 0.000 2.624 407 S HA 0.189 4.660 4.470 0.000 0.000 0.263 407 S C 1.116 175.693 174.600 -0.037 0.000 1.287 407 S CA -0.605 57.603 58.200 0.015 0.000 0.990 407 S CB 0.486 63.700 63.200 0.024 0.000 0.950 407 S HN 0.607 nan 8.310 nan 0.000 0.561 408 Q N 0.792 120.568 119.800 -0.040 0.000 2.119 408 Q HA -0.073 4.268 4.340 0.000 0.000 0.201 408 Q C 2.393 178.351 176.000 -0.071 0.000 0.972 408 Q CA 1.620 57.356 55.803 -0.111 0.000 0.847 408 Q CB -1.007 27.644 28.738 -0.146 0.000 0.903 408 Q HN 0.812 nan 8.270 nan 0.000 0.433 409 S N 0.803 116.493 115.700 -0.015 0.000 2.383 409 S HA -0.158 4.312 4.470 0.000 0.000 0.229 409 S C 1.331 175.961 174.600 0.050 0.000 1.030 409 S CA 1.271 59.499 58.200 0.047 0.000 1.002 409 S CB -0.026 63.197 63.200 0.040 0.000 0.829 409 S HN 0.279 nan 8.310 nan 0.000 0.467 410 D N 1.112 121.522 120.400 0.016 0.000 2.095 410 D HA -0.105 4.535 4.640 0.000 0.000 0.192 410 D C 1.946 178.232 176.300 -0.024 0.000 0.990 410 D CA 1.488 55.517 54.000 0.048 0.000 0.836 410 D CB -0.641 40.226 40.800 0.111 0.000 0.979 410 D HN 0.368 nan 8.370 nan 0.000 0.447 411 I N 0.815 121.218 120.570 -0.278 0.000 2.181 411 I HA -0.297 3.873 4.170 0.000 0.000 0.247 411 I C 2.250 178.270 176.117 -0.162 0.000 1.081 411 I CA 0.894 61.882 61.300 -0.520 0.000 1.340 411 I CB -0.459 37.147 38.000 -0.656 0.000 1.036 411 I HN -0.028 nan 8.210 nan 0.000 0.417 412 F N 1.601 121.420 119.950 -0.218 0.000 2.269 412 F HA -0.186 4.341 4.527 0.000 0.000 0.301 412 F C 2.374 178.123 175.800 -0.085 0.000 1.082 412 F CA 1.482 59.396 58.000 -0.143 0.000 1.360 412 F CB -0.596 38.330 39.000 -0.124 0.000 1.041 412 F HN 0.230 nan 8.300 nan 0.000 0.512 413 E N -0.863 119.232 120.200 -0.175 0.000 2.160 413 E HA -0.284 4.066 4.350 0.000 0.000 0.195 413 E C 2.032 178.507 176.600 -0.209 0.000 0.991 413 E CA 1.484 57.758 56.400 -0.211 0.000 0.810 413 E CB -0.317 29.339 29.700 -0.074 0.000 0.742 413 E HN 0.318 nan 8.360 nan 0.000 0.466 414 M N -0.150 119.353 119.600 -0.162 0.000 2.476 414 M HA -0.075 4.405 4.480 0.000 0.000 0.262 414 M C 1.796 178.021 176.300 -0.125 0.000 1.079 414 M CA 0.862 56.058 55.300 -0.172 0.000 1.104 414 M CB 0.466 32.823 32.600 -0.404 0.000 1.409 414 M HN -0.056 nan 8.290 nan 0.000 0.467 415 V N -1.600 118.212 119.914 -0.170 0.000 2.672 415 V HA -0.074 4.046 4.120 0.000 0.000 0.242 415 V C 2.170 178.115 176.094 -0.248 0.000 1.059 415 V CA 1.188 63.421 62.300 -0.111 0.000 1.081 415 V CB -0.683 31.186 31.823 0.076 0.000 0.752 415 V HN 0.577 nan 8.190 nan 0.000 0.472 416 S N 1.487 116.808 115.700 -0.633 0.000 2.413 416 S HA -0.216 4.254 4.470 0.000 0.000 0.237 416 S C -0.194 174.279 174.600 -0.213 0.000 1.044 416 S CA 2.120 59.993 58.200 -0.545 0.000 1.024 416 S CB -1.831 60.954 63.200 -0.691 0.000 0.829 416 S HN 0.490 nan 8.310 nan 0.000 0.475 417 P HA 0.095 nan 4.420 nan 0.000 0.217 417 P C 1.650 178.990 177.300 0.066 0.000 1.154 417 P CA 0.724 63.839 63.100 0.025 0.000 0.841 417 P CB -0.158 31.550 31.700 0.014 0.000 0.788 418 L N -1.106 120.118 121.223 0.001 0.000 2.083 418 L HA -0.160 4.180 4.340 0.000 0.000 0.209 418 L C 2.171 179.030 176.870 -0.018 0.000 1.083 418 L CA 1.139 55.980 54.840 0.003 0.000 0.752 418 L CB -0.929 41.130 42.059 -0.000 0.000 0.899 418 L HN -0.029 nan 8.230 nan 0.000 0.433 419 I N 0.059 120.606 120.570 -0.039 0.000 2.208 419 I HA -0.304 3.866 4.170 0.000 0.000 0.245 419 I C 2.626 178.678 176.117 -0.108 0.000 1.097 419 I CA 1.517 62.781 61.300 -0.060 0.000 1.363 419 I CB -1.163 36.816 38.000 -0.036 0.000 1.051 419 I HN 0.357 nan 8.210 nan 0.000 0.413 420 Q N 1.399 121.125 119.800 -0.122 0.000 2.084 420 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 420 Q C 2.292 178.176 176.000 -0.193 0.000 0.978 420 Q CA 2.430 58.104 55.803 -0.214 0.000 0.844 420 Q CB -0.328 28.183 28.738 -0.379 0.000 0.898 420 Q HN 0.426 nan 8.270 nan 0.000 0.426 421 S N 0.522 116.171 115.700 -0.085 0.000 2.387 421 S HA -0.225 4.245 4.470 0.000 0.000 0.230 421 S C 1.949 176.578 174.600 0.048 0.000 1.035 421 S CA 1.110 59.297 58.200 -0.021 0.000 1.014 421 S CB -0.782 62.385 63.200 -0.055 0.000 0.836 421 S HN 0.617 nan 8.310 nan 0.000 0.466 422 A N 1.636 124.445 122.820 -0.018 0.000 1.865 422 A HA -0.041 4.279 4.320 0.000 0.000 0.217 422 A C 2.135 179.659 177.584 -0.100 0.000 1.191 422 A CA 1.393 53.410 52.037 -0.034 0.000 0.623 422 A CB -0.868 18.082 19.000 -0.083 0.000 0.826 422 A HN 0.441 nan 8.150 nan 0.000 0.444 423 L N -0.259 120.827 121.223 -0.227 0.000 2.187 423 L HA -0.174 4.166 4.340 0.000 0.000 0.213 423 L C 1.240 177.939 176.870 -0.285 0.000 1.100 423 L CA 1.222 55.807 54.840 -0.424 0.000 0.765 423 L CB -0.386 41.282 42.059 -0.652 0.000 0.904 423 L HN 0.307 nan 8.230 nan 0.000 0.437 424 D N -0.169 120.155 120.400 -0.126 0.000 2.349 424 D HA 0.083 4.723 4.640 0.000 0.000 0.224 424 D C 1.439 177.761 176.300 0.036 0.000 1.029 424 D CA 1.006 54.986 54.000 -0.033 0.000 0.879 424 D CB 0.508 41.357 40.800 0.081 0.000 0.906 424 D HN 0.356 nan 8.370 nan 0.000 0.528 425 G N 0.321 109.132 108.800 0.018 0.000 2.141 425 G HA2 -0.232 3.728 3.960 0.000 0.000 0.195 425 G HA3 -0.232 3.728 3.960 0.000 0.000 0.195 425 G C -0.404 174.398 174.900 -0.163 0.000 1.012 425 G CA -0.510 44.545 45.100 -0.075 0.000 0.696 425 G HN 0.220 nan 8.290 nan 0.000 0.508 426 Y N -0.173 120.103 120.300 -0.041 0.000 2.598 426 Y HA 0.659 5.209 4.550 0.000 0.000 0.340 426 Y C 0.370 176.250 175.900 -0.034 0.000 1.038 426 Y CA -1.402 56.683 58.100 -0.024 0.000 1.100 426 Y CB 1.303 39.757 38.460 -0.010 0.000 1.281 426 Y HN 0.059 nan 8.280 nan 0.000 0.488 427 N N 1.731 120.511 118.700 0.135 0.000 2.438 427 N HA 0.385 5.125 4.740 0.000 0.000 0.282 427 N C -1.035 174.501 175.510 0.044 0.000 1.037 427 N CA -0.203 52.878 53.050 0.052 0.000 0.942 427 N CB 1.279 39.777 38.487 0.018 0.000 1.136 427 N HN 0.378 nan 8.380 nan 0.000 0.481 428 I N 0.813 121.381 120.570 -0.003 0.000 2.863 428 I HA 0.448 4.618 4.170 0.000 0.000 0.311 428 I C 0.059 176.120 176.117 -0.094 0.000 1.026 428 I CA -0.684 60.597 61.300 -0.031 0.000 1.077 428 I CB 1.522 39.502 38.000 -0.035 0.000 1.262 428 I HN 0.351 nan 8.210 nan 0.000 0.461 429 C N 5.011 124.220 119.300 -0.152 0.000 2.607 429 C HA 0.508 4.968 4.460 0.000 0.000 0.350 429 C C -0.608 174.101 174.990 -0.469 0.000 1.101 429 C CA -0.574 58.216 59.018 -0.379 0.000 1.282 429 C CB 1.014 28.480 27.740 -0.457 0.000 1.825 429 C HN 0.369 nan 8.230 nan 0.000 0.460 430 I N 3.749 124.044 120.570 -0.458 0.000 2.362 430 I HA 0.501 4.671 4.170 0.000 0.000 0.289 430 I C -0.489 175.471 176.117 -0.261 0.000 0.994 430 I CA -0.558 60.617 61.300 -0.208 0.000 1.158 430 I CB 0.582 38.585 38.000 0.004 0.000 1.315 430 I HN 0.476 nan 8.210 nan 0.000 0.451 431 F N 4.201 124.276 119.950 0.208 0.000 2.482 431 F HA 0.723 5.250 4.527 0.000 0.000 0.331 431 F C 0.515 176.489 175.800 0.291 0.000 1.115 431 F CA -0.881 57.233 58.000 0.190 0.000 0.955 431 F CB 2.016 41.104 39.000 0.147 0.000 1.136 431 F HN 0.506 nan 8.300 nan 0.000 0.452 432 A N 3.952 127.023 122.820 0.418 0.000 2.317 432 A HA 0.693 5.013 4.320 0.000 0.000 0.327 432 A C -1.816 175.982 177.584 0.358 0.000 1.178 432 A CA -0.584 51.664 52.037 0.353 0.000 0.817 432 A CB 0.739 19.846 19.000 0.178 0.000 1.189 432 A HN 0.865 nan 8.150 nan 0.000 0.489 433 Y N 1.120 121.528 120.300 0.179 0.000 2.544 433 Y HA 0.619 5.169 4.550 0.000 0.000 0.342 433 Y C 0.034 175.980 175.900 0.077 0.000 1.062 433 Y CA 0.243 58.398 58.100 0.091 0.000 1.023 433 Y CB 1.820 40.295 38.460 0.025 0.000 1.308 433 Y HN 1.423 nan 8.280 nan 0.000 0.457 434 G N 3.489 112.178 108.800 -0.184 0.000 2.337 434 G HA2 0.230 4.190 3.960 0.000 0.000 0.298 434 G HA3 0.230 4.190 3.960 0.000 0.000 0.298 434 G C -2.081 172.719 174.900 -0.166 0.000 1.335 434 G CA -0.850 44.225 45.100 -0.042 0.000 0.875 434 G HN 0.896 nan 8.290 nan 0.000 0.579 435 Q N -0.263 119.510 119.800 -0.046 0.000 2.354 435 Q HA 0.597 4.937 4.340 0.000 0.000 0.244 435 Q C 0.271 176.265 176.000 -0.010 0.000 0.969 435 Q CA -0.064 55.716 55.803 -0.038 0.000 0.885 435 Q CB 0.498 29.248 28.738 0.020 0.000 1.241 435 Q HN 0.438 nan 8.270 nan 0.000 0.461 436 T N 1.261 115.806 114.554 -0.014 0.000 2.854 436 T HA 0.204 4.554 4.350 0.000 0.000 0.336 436 T C 1.234 175.959 174.700 0.042 0.000 1.095 436 T CA 1.030 63.134 62.100 0.007 0.000 1.118 436 T CB -0.066 68.804 68.868 0.003 0.000 1.025 436 T HN 1.066 nan 8.240 nan 0.000 0.549 437 G N 0.974 109.803 108.800 0.049 0.000 2.189 437 G HA2 -0.353 3.608 3.960 0.000 0.000 0.267 437 G HA3 -0.353 3.608 3.960 0.000 0.000 0.267 437 G C 1.241 176.193 174.900 0.086 0.000 0.975 437 G CA 1.073 46.217 45.100 0.074 0.000 0.644 437 G HN 0.965 nan 8.290 nan 0.000 0.537 438 S N -0.996 114.746 115.700 0.071 0.000 2.357 438 S HA 0.381 4.851 4.470 0.000 0.000 0.221 438 S C 2.087 176.715 174.600 0.046 0.000 1.031 438 S CA 1.794 60.033 58.200 0.066 0.000 0.982 438 S CB 0.044 63.287 63.200 0.072 0.000 0.853 438 S HN 2.200 nan 8.310 nan 0.000 0.458 439 G N 0.382 109.219 108.800 0.061 0.000 3.288 439 G HA2 -0.056 3.905 3.960 0.000 0.000 0.219 439 G HA3 -0.056 3.905 3.960 0.000 0.000 0.219 439 G C 0.656 175.616 174.900 0.099 0.000 0.944 439 G CA 0.101 45.248 45.100 0.079 0.000 0.854 439 G HN 0.352 nan 8.290 nan 0.000 0.632 440 K N 0.388 120.836 120.400 0.081 0.000 1.988 440 K HA -0.125 4.195 4.320 0.000 0.000 0.221 440 K C 2.532 179.157 176.600 0.042 0.000 1.053 440 K CA 2.327 58.657 56.287 0.071 0.000 0.959 440 K CB -0.499 32.047 32.500 0.077 0.000 0.728 440 K HN 0.209 nan 8.250 nan 0.000 0.447 441 T N 0.320 114.904 114.554 0.051 0.000 2.699 441 T HA -0.222 4.128 4.350 0.000 0.000 0.268 441 T C 1.617 176.323 174.700 0.010 0.000 1.036 441 T CA 1.608 63.725 62.100 0.028 0.000 1.147 441 T CB -0.444 68.447 68.868 0.039 0.000 0.862 441 T HN 0.281 nan 8.240 nan 0.000 0.446 442 Y N 1.904 122.175 120.300 -0.049 0.000 2.224 442 Y HA -0.186 4.364 4.550 0.000 0.000 0.289 442 Y C 2.541 178.373 175.900 -0.114 0.000 1.146 442 Y CA 1.503 59.562 58.100 -0.068 0.000 1.182 442 Y CB -0.594 37.830 38.460 -0.059 0.000 0.983 442 Y HN 0.152 nan 8.280 nan 0.000 0.524 443 T N 0.250 114.732 114.554 -0.119 0.000 2.851 443 T HA -0.109 4.241 4.350 0.000 0.000 0.262 443 T C 1.859 176.360 174.700 -0.332 0.000 1.043 443 T CA 1.449 63.380 62.100 -0.281 0.000 1.140 443 T CB -0.108 68.581 68.868 -0.297 0.000 0.872 443 T HN 0.237 nan 8.240 nan 0.000 0.446 444 M N 1.139 120.609 119.600 -0.217 0.000 2.236 444 M HA 0.058 4.538 4.480 0.000 0.000 0.266 444 M C 1.256 177.448 176.300 -0.180 0.000 1.070 444 M CA 1.285 56.480 55.300 -0.176 0.000 1.137 444 M CB -0.619 31.934 32.600 -0.079 0.000 1.378 444 M HN 0.151 nan 8.290 nan 0.000 0.426 445 D N -0.823 119.468 120.400 -0.183 0.000 2.525 445 D HA 0.253 4.893 4.640 0.000 0.000 0.248 445 D C 1.298 177.442 176.300 -0.261 0.000 1.000 445 D CA 1.094 54.992 54.000 -0.170 0.000 0.923 445 D CB 0.568 41.309 40.800 -0.100 0.000 1.101 445 D HN 0.342 nan 8.370 nan 0.000 0.493 446 G N 0.810 109.364 108.800 -0.410 0.000 2.645 446 G HA2 -0.155 3.805 3.960 0.000 0.000 0.239 446 G HA3 -0.155 3.805 3.960 0.000 0.000 0.239 446 G C -0.167 174.532 174.900 -0.336 0.000 1.331 446 G CA 0.072 44.782 45.100 -0.650 0.000 0.890 446 G HN 0.708 nan 8.290 nan 0.000 0.572 447 V N -4.246 115.524 119.914 -0.241 0.000 2.925 447 V HA 0.758 4.878 4.120 0.000 0.000 0.311 447 V C -1.500 174.565 176.094 -0.049 0.000 1.104 447 V CA -1.030 61.236 62.300 -0.057 0.000 0.954 447 V CB 1.764 33.631 31.823 0.073 0.000 1.022 447 V HN 0.569 nan 8.190 nan 0.000 0.427 448 P HA -0.198 nan 4.420 nan 0.000 0.219 448 P C 1.003 178.294 177.300 -0.016 0.000 1.149 448 P CA 1.986 65.076 63.100 -0.017 0.000 0.835 448 P CB 0.287 31.987 31.700 0.001 0.000 0.778 449 E N -1.377 118.823 120.200 0.001 0.000 2.021 449 E HA 0.013 4.363 4.350 0.000 0.000 0.189 449 E C 0.479 177.076 176.600 -0.004 0.000 0.980 449 E CA 0.998 57.403 56.400 0.009 0.000 0.803 449 E CB -0.454 29.268 29.700 0.036 0.000 0.766 449 E HN 0.033 nan 8.360 nan 0.000 0.449 450 S N 1.394 117.088 115.700 -0.010 0.000 2.252 450 S HA 0.291 4.761 4.470 0.000 0.000 0.187 450 S C -0.238 174.261 174.600 -0.170 0.000 1.587 450 S CA -0.655 57.516 58.200 -0.049 0.000 1.215 450 S CB 0.632 63.854 63.200 0.037 0.000 1.085 450 S HN 0.231 nan 8.310 nan 0.000 0.466 451 V N 1.280 121.096 119.914 -0.164 0.000 3.083 451 V HA 0.499 4.619 4.120 0.000 0.000 0.303 451 V C 0.988 176.897 176.094 -0.307 0.000 1.151 451 V CA 0.168 62.336 62.300 -0.221 0.000 1.275 451 V CB -0.343 31.371 31.823 -0.182 0.000 0.950 451 V HN 0.622 nan 8.190 nan 0.000 0.506 452 G N 1.311 109.906 108.800 -0.342 0.000 2.736 452 G HA2 0.447 4.407 3.960 0.000 0.000 0.229 452 G HA3 0.447 4.407 3.960 0.000 0.000 0.229 452 G C 0.730 175.409 174.900 -0.369 0.000 1.380 452 G CA -0.181 44.689 45.100 -0.383 0.000 1.040 452 G HN 0.824 nan 8.290 nan 0.000 0.568 453 V N 0.520 120.228 119.914 -0.344 0.000 2.231 453 V HA -0.214 3.906 4.120 0.000 0.000 0.248 453 V C 2.867 178.779 176.094 -0.303 0.000 1.054 453 V CA 1.979 64.090 62.300 -0.317 0.000 1.015 453 V CB -0.851 30.852 31.823 -0.200 0.000 0.638 453 V HN 0.553 nan 8.190 nan 0.000 0.444 454 I N 0.035 120.481 120.570 -0.207 0.000 2.151 454 I HA -0.196 3.974 4.170 0.000 0.000 0.243 454 I C -0.005 176.015 176.117 -0.162 0.000 1.080 454 I CA 1.833 63.042 61.300 -0.153 0.000 1.339 454 I CB -2.028 35.912 38.000 -0.100 0.000 1.039 454 I HN 0.364 nan 8.210 nan 0.000 0.409 455 P HA -0.161 nan 4.420 nan 0.000 0.213 455 P C 1.575 178.747 177.300 -0.213 0.000 1.170 455 P CA 1.694 64.702 63.100 -0.153 0.000 0.902 455 P CB -0.119 31.484 31.700 -0.163 0.000 0.789 456 R N -1.116 119.144 120.500 -0.399 0.000 2.091 456 R HA -0.095 4.245 4.340 0.000 0.000 0.238 456 R C 2.253 178.283 176.300 -0.451 0.000 1.136 456 R CA 1.918 57.659 56.100 -0.599 0.000 0.959 456 R CB -1.545 27.959 30.300 -1.327 0.000 0.856 456 R HN 0.211 nan 8.270 nan 0.000 0.437 457 T N 0.570 114.903 114.554 -0.368 0.000 2.803 457 T HA -0.102 4.248 4.350 0.000 0.000 0.269 457 T C 1.911 176.594 174.700 -0.030 0.000 1.052 457 T CA 1.158 63.221 62.100 -0.060 0.000 1.136 457 T CB -0.099 68.748 68.868 -0.035 0.000 0.864 457 T HN 0.011 nan 8.240 nan 0.000 0.467 458 V N 1.634 121.526 119.914 -0.037 0.000 2.255 458 V HA -0.145 3.975 4.120 0.000 0.000 0.243 458 V C 2.421 178.603 176.094 0.146 0.000 1.038 458 V CA 1.613 63.953 62.300 0.066 0.000 1.008 458 V CB -0.457 31.426 31.823 0.100 0.000 0.645 458 V HN 0.459 nan 8.190 nan 0.000 0.449 459 D N -0.019 120.428 120.400 0.078 0.000 2.106 459 D HA -0.220 4.420 4.640 0.000 0.000 0.191 459 D C 2.056 178.424 176.300 0.114 0.000 0.997 459 D CA 1.871 55.929 54.000 0.097 0.000 0.834 459 D CB -0.219 40.590 40.800 0.017 0.000 0.956 459 D HN 0.317 nan 8.370 nan 0.000 0.448 460 L N 0.922 122.198 121.223 0.089 0.000 2.042 460 L HA -0.158 4.182 4.340 0.000 0.000 0.210 460 L C 2.172 179.062 176.870 0.033 0.000 1.076 460 L CA 1.251 56.153 54.840 0.104 0.000 0.749 460 L CB -0.601 41.583 42.059 0.208 0.000 0.893 460 L HN -0.009 nan 8.230 nan 0.000 0.432 461 L N -1.242 119.970 121.223 -0.019 0.000 2.127 461 L HA -0.178 4.162 4.340 0.000 0.000 0.211 461 L C 2.123 178.829 176.870 -0.273 0.000 1.089 461 L CA 1.797 56.529 54.840 -0.181 0.000 0.757 461 L CB -0.875 41.035 42.059 -0.248 0.000 0.899 461 L HN 0.287 nan 8.230 nan 0.000 0.434 462 F N -0.834 119.102 119.950 -0.025 0.000 2.387 462 F HA -0.065 4.462 4.527 0.000 0.000 0.294 462 F C 2.108 177.914 175.800 0.011 0.000 1.093 462 F CA 0.706 58.702 58.000 -0.006 0.000 1.420 462 F CB -0.125 38.879 39.000 0.006 0.000 1.086 462 F HN 0.103 nan 8.300 nan 0.000 0.531 463 D N -0.185 120.310 120.400 0.158 0.000 2.084 463 D HA -0.166 4.474 4.640 0.000 0.000 0.194 463 D C 2.336 178.684 176.300 0.079 0.000 0.990 463 D CA 1.861 55.925 54.000 0.107 0.000 0.826 463 D CB -0.357 40.489 40.800 0.076 0.000 0.971 463 D HN 0.012 nan 8.370 nan 0.000 0.453 464 S N 0.063 115.787 115.700 0.040 0.000 2.365 464 S HA -0.182 4.288 4.470 0.000 0.000 0.225 464 S C 2.173 176.858 174.600 0.141 0.000 1.039 464 S CA 0.733 58.970 58.200 0.061 0.000 1.033 464 S CB -0.402 62.787 63.200 -0.020 0.000 0.887 464 S HN 0.256 nan 8.310 nan 0.000 0.447 465 I N 1.095 121.664 120.570 -0.002 0.000 2.208 465 I HA -0.248 3.922 4.170 0.000 0.000 0.245 465 I C 2.795 179.032 176.117 0.201 0.000 1.097 465 I CA 1.252 62.572 61.300 0.033 0.000 1.363 465 I CB -0.264 37.681 38.000 -0.091 0.000 1.051 465 I HN 0.213 nan 8.210 nan 0.000 0.413 466 R N 0.655 121.258 120.500 0.172 0.000 2.094 466 R HA -0.204 4.136 4.340 0.000 0.000 0.239 466 R C 2.318 178.708 176.300 0.150 0.000 1.137 466 R CA 2.056 58.255 56.100 0.165 0.000 0.943 466 R CB -0.725 29.657 30.300 0.137 0.000 0.850 466 R HN 0.472 nan 8.270 nan 0.000 0.433 467 G N -0.821 108.051 108.800 0.120 0.000 2.433 467 G HA2 -0.291 3.670 3.960 0.000 0.000 0.216 467 G HA3 -0.291 3.670 3.960 0.000 0.000 0.216 467 G C 1.064 176.018 174.900 0.090 0.000 1.186 467 G CA 0.842 45.980 45.100 0.063 0.000 0.779 467 G HN 0.401 nan 8.290 nan 0.000 0.543 468 Y N 0.863 121.212 120.300 0.081 0.000 2.332 468 Y HA -0.231 4.320 4.550 0.000 0.000 0.283 468 Y C 2.886 178.914 175.900 0.213 0.000 1.186 468 Y CA 1.691 59.884 58.100 0.155 0.000 1.266 468 Y CB -0.145 38.439 38.460 0.206 0.000 0.973 468 Y HN 0.164 nan 8.280 nan 0.000 0.548 469 R N 0.910 121.593 120.500 0.304 0.000 2.083 469 R HA -0.150 4.190 4.340 0.000 0.000 0.237 469 R C 1.199 177.599 176.300 0.168 0.000 1.137 469 R CA 2.037 58.275 56.100 0.230 0.000 0.951 469 R CB -0.618 29.785 30.300 0.172 0.000 0.851 469 R HN 0.415 nan 8.270 nan 0.000 0.434 470 N N -0.134 118.640 118.700 0.123 0.000 2.617 470 N HA -0.058 4.682 4.740 0.000 0.000 0.198 470 N C 0.363 175.920 175.510 0.079 0.000 1.317 470 N CA 0.103 53.202 53.050 0.082 0.000 0.892 470 N CB 0.125 38.641 38.487 0.050 0.000 1.041 470 N HN 0.240 nan 8.380 nan 0.000 0.450 471 L N -1.449 119.844 121.223 0.116 0.000 3.259 471 L HA 0.266 4.606 4.340 0.000 0.000 0.292 471 L C 1.074 177.913 176.870 -0.051 0.000 1.219 471 L CA -0.029 54.872 54.840 0.102 0.000 1.035 471 L CB 0.570 42.737 42.059 0.179 0.000 1.424 471 L HN 0.192 nan 8.230 nan 0.000 0.603 472 G N -0.465 108.353 108.800 0.030 0.000 2.253 472 G HA2 -0.321 3.639 3.960 0.000 0.000 0.251 472 G HA3 -0.321 3.639 3.960 0.000 0.000 0.251 472 G C -0.092 174.817 174.900 0.015 0.000 0.998 472 G CA 0.096 45.217 45.100 0.035 0.000 0.621 472 G HN 0.261 nan 8.290 nan 0.000 0.524 473 W N 1.466 122.751 121.300 -0.026 0.000 2.218 473 W HA 0.649 5.309 4.660 0.000 0.000 0.326 473 W C 0.405 176.935 176.519 0.019 0.000 1.276 473 W CA -0.360 56.980 57.345 -0.008 0.000 1.210 473 W CB 0.714 30.194 29.460 0.033 0.000 1.143 473 W HN -0.087 nan 8.180 nan 0.000 0.563 474 E N 2.776 123.077 120.200 0.167 0.000 2.185 474 E HA 0.204 4.554 4.350 0.000 0.000 0.261 474 E C -1.493 175.067 176.600 -0.067 0.000 0.879 474 E CA -1.046 55.413 56.400 0.098 0.000 0.756 474 E CB 1.408 31.155 29.700 0.078 0.000 1.152 474 E HN 0.357 nan 8.360 nan 0.000 0.416 475 Y N 0.962 121.312 120.300 0.084 0.000 2.352 475 Y HA 0.303 4.853 4.550 0.000 0.000 0.326 475 Y C 0.575 176.478 175.900 0.005 0.000 1.166 475 Y CA -0.454 57.644 58.100 -0.003 0.000 1.182 475 Y CB 1.636 40.024 38.460 -0.119 0.000 1.216 475 Y HN 0.398 nan 8.280 nan 0.000 0.474 476 E N 3.087 123.371 120.200 0.141 0.000 2.241 476 E HA 0.490 4.840 4.350 0.000 0.000 0.263 476 E C -1.677 174.962 176.600 0.064 0.000 0.882 476 E CA -0.384 56.073 56.400 0.095 0.000 0.769 476 E CB 0.974 30.713 29.700 0.066 0.000 1.185 476 E HN 0.538 nan 8.360 nan 0.000 0.415 477 I N 4.070 124.663 120.570 0.038 0.000 2.392 477 I HA 0.351 4.522 4.170 0.000 0.000 0.295 477 I C -0.137 175.996 176.117 0.027 0.000 0.985 477 I CA -0.717 60.576 61.300 -0.011 0.000 1.221 477 I CB 1.435 39.385 38.000 -0.085 0.000 1.366 477 I HN 0.329 nan 8.210 nan 0.000 0.467 478 K N 5.787 126.192 120.400 0.008 0.000 2.575 478 K HA 0.579 4.899 4.320 0.000 0.000 0.236 478 K C -0.788 175.816 176.600 0.006 0.000 0.976 478 K CA -0.445 55.858 56.287 0.027 0.000 0.985 478 K CB 1.978 34.498 32.500 0.033 0.000 1.198 478 K HN 0.717 nan 8.250 nan 0.000 0.464 479 A N 1.825 124.663 122.820 0.030 0.000 2.302 479 A HA 0.610 4.930 4.320 0.000 0.000 0.285 479 A C 0.116 177.761 177.584 0.103 0.000 1.105 479 A CA -0.245 51.794 52.037 0.003 0.000 0.816 479 A CB 0.644 19.707 19.000 0.106 0.000 1.067 479 A HN 0.636 nan 8.150 nan 0.000 0.489 480 T N -0.851 113.705 114.554 0.004 0.000 3.105 480 T HA 0.627 4.977 4.350 0.000 0.000 0.321 480 T C -1.300 173.476 174.700 0.126 0.000 1.135 480 T CA -0.482 61.728 62.100 0.183 0.000 1.053 480 T CB 0.432 69.349 68.868 0.082 0.000 1.133 480 T HN 0.396 nan 8.240 nan 0.000 0.463 481 F N 3.882 123.842 119.950 0.016 0.000 2.507 481 F HA 0.843 5.370 4.527 0.000 0.000 0.325 481 F C -0.374 175.446 175.800 0.033 0.000 1.116 481 F CA -1.398 56.613 58.000 0.018 0.000 0.930 481 F CB 1.791 40.796 39.000 0.009 0.000 1.146 481 F HN 0.820 nan 8.300 nan 0.000 0.447 482 L N -0.399 120.952 121.223 0.214 0.000 2.403 482 L HA 0.829 5.169 4.340 0.000 0.000 0.253 482 L C -1.048 175.928 176.870 0.176 0.000 1.045 482 L CA -1.057 53.887 54.840 0.173 0.000 0.845 482 L CB 1.969 44.102 42.059 0.123 0.000 1.447 482 L HN 0.596 nan 8.230 nan 0.000 0.411 483 E N 0.370 120.698 120.200 0.213 0.000 2.336 483 E HA 0.782 5.132 4.350 0.000 0.000 0.267 483 E C -1.676 175.115 176.600 0.318 0.000 0.906 483 E CA -0.888 55.656 56.400 0.240 0.000 0.781 483 E CB 2.310 32.129 29.700 0.198 0.000 1.261 483 E HN 0.724 nan 8.360 nan 0.000 0.436 484 I N 3.705 124.453 120.570 0.297 0.000 2.512 484 I HA 0.191 4.361 4.170 0.000 0.000 0.287 484 I C -0.849 175.405 176.117 0.228 0.000 1.069 484 I CA -0.499 60.974 61.300 0.289 0.000 1.056 484 I CB 1.529 39.697 38.000 0.280 0.000 1.229 484 I HN 0.712 nan 8.210 nan 0.000 0.429 485 Y N 5.505 125.927 120.300 0.204 0.000 2.506 485 Y HA 0.292 4.842 4.550 0.000 0.000 0.287 485 Y C 0.941 176.863 175.900 0.036 0.000 1.147 485 Y CA 0.654 58.802 58.100 0.080 0.000 1.241 485 Y CB 0.827 39.356 38.460 0.114 0.000 1.279 485 Y HN 0.477 nan 8.280 nan 0.000 0.527 486 N N 1.146 119.950 118.700 0.173 0.000 2.651 486 N HA 0.075 4.815 4.740 0.000 0.000 0.277 486 N C -1.291 174.271 175.510 0.087 0.000 1.787 486 N CA 0.320 53.404 53.050 0.057 0.000 0.818 486 N CB 0.499 39.085 38.487 0.165 0.000 1.316 486 N HN 0.236 nan 8.380 nan 0.000 0.503 487 E N -0.849 119.395 120.200 0.074 0.000 2.694 487 E HA -0.125 4.225 4.350 0.000 0.000 0.272 487 E C -0.958 175.666 176.600 0.040 0.000 1.040 487 E CA 0.490 56.927 56.400 0.062 0.000 0.809 487 E CB -1.683 28.045 29.700 0.047 0.000 1.389 487 E HN 0.224 nan 8.360 nan 0.000 0.413 488 V N 0.736 120.679 119.914 0.047 0.000 2.623 488 V HA 0.417 4.537 4.120 0.000 0.000 0.304 488 V C 0.122 176.077 176.094 -0.230 0.000 1.054 488 V CA -0.847 61.391 62.300 -0.103 0.000 0.882 488 V CB 1.895 33.668 31.823 -0.083 0.000 1.002 488 V HN 0.087 nan 8.190 nan 0.000 0.424 489 L N 5.207 126.228 121.223 -0.338 0.000 2.312 489 L HA 0.559 4.899 4.340 0.000 0.000 0.281 489 L C -0.988 175.603 176.870 -0.466 0.000 1.070 489 L CA 0.048 54.737 54.840 -0.251 0.000 0.805 489 L CB 0.798 42.781 42.059 -0.126 0.000 1.174 489 L HN 0.517 nan 8.230 nan 0.000 0.434 490 Y N 1.047 121.373 120.300 0.043 0.000 2.326 490 Y HA 0.269 4.819 4.550 0.000 0.000 0.329 490 Y C -0.074 175.849 175.900 0.038 0.000 0.973 490 Y CA -1.251 56.868 58.100 0.031 0.000 1.162 490 Y CB 1.368 39.844 38.460 0.027 0.000 1.147 490 Y HN 0.485 nan 8.280 nan 0.000 0.456 491 D N 3.975 124.465 120.400 0.150 0.000 2.382 491 D HA 0.056 4.696 4.640 0.000 0.000 0.259 491 D C 0.253 176.622 176.300 0.115 0.000 1.224 491 D CA 0.349 54.418 54.000 0.114 0.000 0.894 491 D CB 1.043 41.888 40.800 0.075 0.000 1.127 491 D HN 0.721 nan 8.370 nan 0.000 0.487 492 L N 4.161 125.450 121.223 0.110 0.000 2.653 492 L HA 0.121 4.461 4.340 0.000 0.000 0.232 492 L C 1.626 178.483 176.870 -0.021 0.000 1.169 492 L CA -0.096 54.774 54.840 0.049 0.000 0.951 492 L CB 0.126 42.218 42.059 0.054 0.000 1.181 492 L HN 0.391 nan 8.230 nan 0.000 0.460 493 L N -1.280 119.944 121.223 0.002 0.000 2.731 493 L HA 0.214 4.554 4.340 0.000 0.000 0.240 493 L C 0.728 177.593 176.870 -0.008 0.000 1.120 493 L CA 0.156 54.975 54.840 -0.036 0.000 0.913 493 L CB 0.673 42.726 42.059 -0.009 0.000 1.213 493 L HN 0.312 nan 8.230 nan 0.000 0.515 494 S N -2.040 113.668 115.700 0.013 0.000 2.546 494 S HA 0.328 4.798 4.470 0.000 0.000 0.274 494 S C -0.243 174.369 174.600 0.020 0.000 1.121 494 S CA -0.694 57.516 58.200 0.018 0.000 0.887 494 S CB 1.649 64.867 63.200 0.029 0.000 1.094 494 S HN 0.126 nan 8.310 nan 0.000 0.474 495 N N 1.288 119.996 118.700 0.013 0.000 2.236 495 N HA 0.148 4.888 4.740 0.000 0.000 0.196 495 N C 0.498 176.019 175.510 0.019 0.000 1.114 495 N CA -0.185 52.872 53.050 0.013 0.000 0.859 495 N CB 0.302 38.789 38.487 -0.000 0.000 0.982 495 N HN 0.841 nan 8.380 nan 0.000 0.493 496 E N 1.668 121.881 120.200 0.022 0.000 2.441 496 E HA -0.106 4.244 4.350 0.000 0.000 0.210 496 E C -0.304 176.312 176.600 0.026 0.000 1.306 496 E CA -0.268 56.145 56.400 0.021 0.000 1.307 496 E CB -0.265 29.447 29.700 0.021 0.000 1.297 496 E HN 0.079 nan 8.360 nan 0.000 0.440 497 Q N 1.578 121.399 119.800 0.035 0.000 3.785 497 Q HA -0.227 4.113 4.340 0.000 0.000 0.341 497 Q C -1.245 174.771 176.000 0.026 0.000 1.347 497 Q CA 1.222 57.051 55.803 0.045 0.000 1.037 497 Q CB -0.080 28.687 28.738 0.048 0.000 1.094 497 Q HN 0.293 nan 8.270 nan 0.000 0.499 498 K N 2.547 122.958 120.400 0.017 0.000 2.208 498 K HA 0.530 4.850 4.320 0.000 0.000 0.240 498 K C -0.992 175.593 176.600 -0.025 0.000 1.088 498 K CA -1.013 55.274 56.287 -0.000 0.000 0.902 498 K CB 0.919 33.420 32.500 0.002 0.000 1.355 498 K HN 0.370 nan 8.250 nan 0.000 0.526 499 D N 1.475 121.855 120.400 -0.033 0.000 2.481 499 D HA 0.329 4.969 4.640 0.000 0.000 0.246 499 D C -0.808 175.453 176.300 -0.066 0.000 1.109 499 D CA -0.195 53.770 54.000 -0.057 0.000 0.845 499 D CB 1.184 41.958 40.800 -0.043 0.000 1.160 499 D HN 0.282 nan 8.370 nan 0.000 0.534 500 M N 0.984 120.528 119.600 -0.095 0.000 2.423 500 M HA 0.491 4.971 4.480 0.000 0.000 0.335 500 M C 0.081 176.305 176.300 -0.127 0.000 1.177 500 M CA -0.621 54.614 55.300 -0.108 0.000 1.038 500 M CB 2.277 34.815 32.600 -0.104 0.000 1.641 500 M HN 0.042 nan 8.290 nan 0.000 0.455 501 E N 1.511 121.612 120.200 -0.166 0.000 2.340 501 E HA 0.556 4.906 4.350 0.000 0.000 0.273 501 E C -1.531 174.909 176.600 -0.266 0.000 0.891 501 E CA -0.675 55.620 56.400 -0.175 0.000 0.757 501 E CB 2.807 32.428 29.700 -0.133 0.000 1.231 501 E HN 0.593 nan 8.360 nan 0.000 0.439 502 I N 3.696 124.120 120.570 -0.243 0.000 2.325 502 I HA 0.372 4.542 4.170 0.000 0.000 0.291 502 I C -0.054 175.909 176.117 -0.257 0.000 1.019 502 I CA -0.127 60.963 61.300 -0.351 0.000 1.302 502 I CB 0.503 38.163 38.000 -0.567 0.000 1.401 502 I HN 0.285 nan 8.210 nan 0.000 0.485 503 R N 5.102 125.471 120.500 -0.218 0.000 2.799 503 R HA 0.609 4.949 4.340 0.000 0.000 0.270 503 R C -1.150 175.241 176.300 0.151 0.000 1.010 503 R CA -1.166 54.935 56.100 0.002 0.000 0.916 503 R CB 1.688 32.009 30.300 0.036 0.000 1.228 503 R HN 0.410 nan 8.270 nan 0.000 0.469 504 M N 1.740 121.450 119.600 0.184 0.000 2.239 504 M HA 0.184 4.664 4.480 0.000 0.000 0.348 504 M C 0.460 176.877 176.300 0.194 0.000 1.239 504 M CA 0.064 55.463 55.300 0.164 0.000 1.114 504 M CB 0.910 33.578 32.600 0.115 0.000 1.641 504 M HN 0.749 nan 8.290 nan 0.000 0.453 505 A N 3.709 126.609 122.820 0.133 0.000 2.483 505 A HA 0.067 4.387 4.320 0.000 0.000 0.238 505 A C 1.247 178.810 177.584 -0.035 0.000 1.070 505 A CA -0.188 51.870 52.037 0.036 0.000 0.770 505 A CB 0.213 19.230 19.000 0.028 0.000 1.008 505 A HN 1.030 nan 8.150 nan 0.000 0.497 506 K N 1.320 121.640 120.400 -0.133 0.000 2.097 506 K HA -0.131 4.189 4.320 0.000 0.000 0.206 506 K C 0.437 177.005 176.600 -0.053 0.000 1.049 506 K CA 2.055 58.283 56.287 -0.099 0.000 0.933 506 K CB -0.184 32.229 32.500 -0.146 0.000 0.717 506 K HN 0.723 nan 8.250 nan 0.000 0.442 507 N N 0.909 119.578 118.700 -0.051 0.000 2.380 507 N HA 0.071 4.811 4.740 0.000 0.000 0.255 507 N C -1.108 174.393 175.510 -0.015 0.000 1.158 507 N CA -0.310 52.723 53.050 -0.029 0.000 0.878 507 N CB 0.400 38.868 38.487 -0.032 0.000 1.138 507 N HN 0.158 nan 8.380 nan 0.000 0.509 508 N N 1.049 119.745 118.700 -0.006 0.000 4.460 508 N HA -0.057 4.683 4.740 0.000 0.000 0.170 508 N C 0.230 175.751 175.510 0.018 0.000 1.275 508 N CA -0.204 52.849 53.050 0.004 0.000 0.913 508 N CB 0.479 38.966 38.487 0.000 0.000 1.679 508 N HN 0.102 nan 8.380 nan 0.000 0.864 509 K N 0.770 121.185 120.400 0.024 0.000 2.360 509 K HA 0.008 4.328 4.320 0.000 0.000 0.201 509 K C 0.534 177.161 176.600 0.045 0.000 1.046 509 K CA 0.942 57.252 56.287 0.039 0.000 0.945 509 K CB 0.155 32.678 32.500 0.038 0.000 0.750 509 K HN 0.198 nan 8.250 nan 0.000 0.464 510 N N 0.848 119.567 118.700 0.033 0.000 2.415 510 N HA -0.039 4.701 4.740 0.000 0.000 0.176 510 N C -0.324 175.194 175.510 0.014 0.000 1.042 510 N CA 0.523 53.590 53.050 0.027 0.000 0.902 510 N CB -0.012 38.487 38.487 0.020 0.000 0.986 510 N HN 0.296 nan 8.380 nan 0.000 0.447 511 D N 0.043 120.455 120.400 0.019 0.000 2.253 511 D HA 0.307 4.947 4.640 0.000 0.000 0.249 511 D C -0.428 175.899 176.300 0.044 0.000 1.049 511 D CA -0.389 53.621 54.000 0.016 0.000 0.929 511 D CB 1.119 41.927 40.800 0.013 0.000 1.176 511 D HN -0.212 nan 8.370 nan 0.000 0.437 512 I N 2.085 122.676 120.570 0.034 0.000 2.707 512 I HA 0.435 4.605 4.170 0.000 0.000 0.309 512 I C -1.029 175.153 176.117 0.110 0.000 1.001 512 I CA -0.743 60.582 61.300 0.042 0.000 1.129 512 I CB 1.403 39.377 38.000 -0.044 0.000 1.308 512 I HN 0.333 nan 8.210 nan 0.000 0.466 513 Y N 4.507 124.774 120.300 -0.055 0.000 2.399 513 Y HA 0.679 5.229 4.550 0.000 0.000 0.327 513 Y C -1.888 173.981 175.900 -0.051 0.000 1.111 513 Y CA -1.051 57.024 58.100 -0.041 0.000 1.047 513 Y CB 0.887 39.333 38.460 -0.023 0.000 1.259 513 Y HN 0.220 nan 8.280 nan 0.000 0.434 514 V N 5.602 125.304 119.914 -0.352 0.000 2.407 514 V HA 0.408 4.528 4.120 0.000 0.000 0.278 514 V C -0.051 175.742 176.094 -0.502 0.000 1.037 514 V CA -0.236 61.807 62.300 -0.429 0.000 0.900 514 V CB 1.425 33.137 31.823 -0.186 0.000 0.983 514 V HN 0.904 nan 8.190 nan 0.000 0.459 515 S N 4.748 120.115 115.700 -0.556 0.000 2.523 515 S HA 0.373 4.843 4.470 0.000 0.000 0.275 515 S C 0.580 175.120 174.600 -0.099 0.000 1.281 515 S CA -0.446 57.579 58.200 -0.291 0.000 1.050 515 S CB 0.658 63.714 63.200 -0.240 0.000 0.937 515 S HN 0.840 nan 8.310 nan 0.000 0.492 516 N N -0.975 117.723 118.700 -0.003 0.000 2.984 516 N HA -0.137 4.603 4.740 0.000 0.000 0.227 516 N C -0.462 175.060 175.510 0.021 0.000 0.903 516 N CA 1.113 54.171 53.050 0.013 0.000 0.995 516 N CB -1.705 36.777 38.487 -0.008 0.000 1.065 516 N HN 0.772 nan 8.380 nan 0.000 0.585 517 I N 0.924 121.507 120.570 0.020 0.000 2.634 517 I HA 0.223 4.393 4.170 0.000 0.000 0.284 517 I C 0.973 177.129 176.117 0.065 0.000 1.124 517 I CA -0.392 60.932 61.300 0.040 0.000 1.417 517 I CB 0.086 38.108 38.000 0.036 0.000 1.396 517 I HN -0.099 nan 8.210 nan 0.000 0.571 518 T N 5.111 119.710 114.554 0.074 0.000 2.799 518 T HA 0.145 4.495 4.350 0.000 0.000 0.296 518 T C 0.240 175.005 174.700 0.108 0.000 0.947 518 T CA -0.111 62.039 62.100 0.084 0.000 1.141 518 T CB -0.084 68.831 68.868 0.080 0.000 0.891 518 T HN 0.707 nan 8.240 nan 0.000 0.533 519 E N 3.207 123.469 120.200 0.103 0.000 2.916 519 E HA 0.113 4.463 4.350 0.000 0.000 0.217 519 E C -0.285 176.385 176.600 0.116 0.000 1.100 519 E CA -0.536 55.930 56.400 0.109 0.000 0.891 519 E CB 0.366 30.120 29.700 0.090 0.000 1.311 519 E HN 0.486 nan 8.360 nan 0.000 0.421 520 E N 1.016 121.303 120.200 0.144 0.000 2.404 520 E HA 0.032 4.382 4.350 0.000 0.000 0.261 520 E C 0.078 176.758 176.600 0.132 0.000 1.074 520 E CA 0.219 56.714 56.400 0.158 0.000 0.917 520 E CB 1.179 30.996 29.700 0.196 0.000 0.965 520 E HN 0.422 nan 8.360 nan 0.000 0.433 521 T N -1.740 112.907 114.554 0.155 0.000 3.042 521 T HA 0.331 4.681 4.350 0.000 0.000 0.356 521 T C 0.151 174.930 174.700 0.131 0.000 1.233 521 T CA -0.870 61.306 62.100 0.127 0.000 1.038 521 T CB -0.147 68.797 68.868 0.127 0.000 1.089 521 T HN 0.114 nan 8.240 nan 0.000 0.531 522 V N 4.727 124.645 119.914 0.007 0.000 2.832 522 V HA -0.067 4.053 4.120 0.000 0.000 0.299 522 V C 1.243 177.466 176.094 0.214 0.000 1.201 522 V CA 0.305 62.556 62.300 -0.081 0.000 1.325 522 V CB -0.251 31.630 31.823 0.096 0.000 0.871 522 V HN 0.785 nan 8.190 nan 0.000 0.509 523 L N 3.186 124.573 121.223 0.273 0.000 2.470 523 L HA 0.333 4.673 4.340 0.000 0.000 0.219 523 L C 0.656 177.497 176.870 -0.048 0.000 1.071 523 L CA 1.006 55.994 54.840 0.246 0.000 0.850 523 L CB -0.230 42.000 42.059 0.285 0.000 1.040 523 L HN 1.087 nan 8.230 nan 0.000 0.475 524 D N -4.497 115.717 120.400 -0.311 0.000 2.913 524 D HA 0.044 4.684 4.640 0.000 0.000 0.293 524 D C -2.593 173.322 176.300 -0.642 0.000 1.238 524 D CA -0.917 52.467 54.000 -1.025 0.000 0.738 524 D CB 0.693 41.165 40.800 -0.548 0.000 1.254 524 D HN -0.345 nan 8.370 nan 0.000 0.429 525 P HA -0.198 nan 4.420 nan 0.000 0.218 525 P C 1.197 178.458 177.300 -0.065 0.000 1.154 525 P CA 1.645 64.644 63.100 -0.169 0.000 0.872 525 P CB 0.132 31.761 31.700 -0.118 0.000 0.790 526 N N -1.303 117.351 118.700 -0.075 0.000 2.000 526 N HA -0.217 4.523 4.740 0.000 0.000 0.197 526 N C 1.760 177.327 175.510 0.095 0.000 1.076 526 N CA 1.444 54.493 53.050 -0.002 0.000 0.869 526 N CB -1.507 36.963 38.487 -0.029 0.000 1.068 526 N HN 0.303 nan 8.380 nan 0.000 0.426 527 H N -0.182 118.872 119.070 -0.027 0.000 2.414 527 H HA -0.202 4.354 4.556 0.000 0.000 0.290 527 H C 1.976 177.380 175.328 0.126 0.000 1.125 527 H CA 1.641 57.709 56.048 0.034 0.000 1.207 527 H CB 0.039 29.809 29.762 0.013 0.000 1.356 527 H HN 0.112 nan 8.280 nan 0.000 0.494 528 L N 1.004 122.279 121.223 0.088 0.000 2.249 528 L HA 0.022 4.362 4.340 0.000 0.000 0.207 528 L C 2.589 179.542 176.870 0.139 0.000 1.090 528 L CA 1.272 56.161 54.840 0.081 0.000 0.802 528 L CB -0.673 41.456 42.059 0.117 0.000 0.947 528 L HN 0.142 nan 8.230 nan 0.000 0.453 529 R N -1.623 118.948 120.500 0.119 0.000 2.092 529 R HA -0.226 4.114 4.340 0.000 0.000 0.231 529 R C 2.338 178.708 176.300 0.117 0.000 1.119 529 R CA 1.517 57.678 56.100 0.101 0.000 0.970 529 R CB -0.284 30.056 30.300 0.066 0.000 0.864 529 R HN 0.581 nan 8.270 nan 0.000 0.440 530 H N 0.450 119.552 119.070 0.053 0.000 2.270 530 H HA -0.096 4.460 4.556 0.000 0.000 0.299 530 H C 1.945 177.292 175.328 0.031 0.000 1.077 530 H CA 2.172 58.247 56.048 0.046 0.000 1.294 530 H CB -0.434 29.363 29.762 0.057 0.000 1.371 530 H HN 0.133 nan 8.280 nan 0.000 0.491 531 L N -0.373 120.829 121.223 -0.034 0.000 2.137 531 L HA -0.243 4.097 4.340 0.000 0.000 0.213 531 L C 2.703 179.263 176.870 -0.517 0.000 1.085 531 L CA 1.697 56.376 54.840 -0.269 0.000 0.760 531 L CB -0.348 41.625 42.059 -0.143 0.000 0.893 531 L HN 0.463 nan 8.230 nan 0.000 0.434 532 M N -2.100 117.364 119.600 -0.226 0.000 2.319 532 M HA -0.181 4.299 4.480 0.000 0.000 0.265 532 M C 2.271 178.490 176.300 -0.134 0.000 1.068 532 M CA 1.101 56.324 55.300 -0.128 0.000 1.118 532 M CB -0.356 32.322 32.600 0.131 0.000 1.395 532 M HN 0.330 nan 8.290 nan 0.000 0.435 533 H N -0.288 118.661 119.070 -0.201 0.000 2.307 533 H HA -0.080 4.476 4.556 0.000 0.000 0.303 533 H C 1.635 176.827 175.328 -0.227 0.000 1.073 533 H CA 1.944 57.888 56.048 -0.173 0.000 1.338 533 H CB -0.005 29.669 29.762 -0.147 0.000 1.389 533 H HN 0.189 nan 8.280 nan 0.000 0.503 534 T N 1.348 115.783 114.554 -0.198 0.000 2.570 534 T HA -0.246 4.105 4.350 0.000 0.000 0.266 534 T C 2.190 176.736 174.700 -0.256 0.000 1.071 534 T CA 2.165 64.126 62.100 -0.232 0.000 1.172 534 T CB -0.927 67.747 68.868 -0.323 0.000 0.864 534 T HN 0.532 nan 8.240 nan 0.000 0.421 535 A N 1.169 123.782 122.820 -0.344 0.000 1.958 535 A HA -0.235 4.085 4.320 0.000 0.000 0.221 535 A C 2.184 179.662 177.584 -0.176 0.000 1.178 535 A CA 2.369 54.235 52.037 -0.286 0.000 0.642 535 A CB -0.578 18.143 19.000 -0.466 0.000 0.816 535 A HN 0.381 nan 8.150 nan 0.000 0.453 536 K N -1.063 119.211 120.400 -0.211 0.000 2.103 536 K HA 0.018 4.339 4.320 0.000 0.000 0.204 536 K C 1.981 178.459 176.600 -0.204 0.000 1.052 536 K CA 1.386 57.561 56.287 -0.187 0.000 0.945 536 K CB -0.234 32.128 32.500 -0.231 0.000 0.722 536 K HN 0.435 nan 8.250 nan 0.000 0.443 537 M N 0.302 119.745 119.600 -0.261 0.000 2.115 537 M HA -0.033 4.447 4.480 0.000 0.000 0.261 537 M C 1.250 177.474 176.300 -0.126 0.000 1.079 537 M CA 1.290 56.472 55.300 -0.196 0.000 1.143 537 M CB -1.166 31.324 32.600 -0.184 0.000 1.332 537 M HN 0.030 nan 8.290 nan 0.000 0.421 538 N N 0.650 119.280 118.700 -0.117 0.000 2.659 538 N HA -0.142 4.598 4.740 0.000 0.000 0.194 538 N C 1.476 176.937 175.510 -0.083 0.000 1.140 538 N CA 0.639 53.638 53.050 -0.085 0.000 0.936 538 N CB -0.471 37.970 38.487 -0.077 0.000 0.970 538 N HN 0.339 nan 8.380 nan 0.000 0.449 539 R N 0.352 120.796 120.500 -0.093 0.000 2.237 539 R HA 0.225 4.565 4.340 0.000 0.000 0.195 539 R C 0.459 176.701 176.300 -0.098 0.000 0.956 539 R CA 0.618 56.667 56.100 -0.086 0.000 1.029 539 R CB 0.202 30.462 30.300 -0.067 0.000 0.972 539 R HN 0.031 nan 8.270 nan 0.000 0.493 540 A N 1.598 124.362 122.820 -0.093 0.000 2.665 540 A HA -0.209 4.111 4.320 0.000 0.000 0.301 540 A C 0.430 177.966 177.584 -0.080 0.000 1.509 540 A CA 1.049 53.035 52.037 -0.086 0.000 0.789 540 A CB -2.654 16.290 19.000 -0.094 0.000 1.024 540 A HN 0.671 nan 8.150 nan 0.000 0.460 541 T N -3.065 111.448 114.554 -0.069 0.000 2.872 541 T HA 0.348 4.698 4.350 0.000 0.000 0.292 541 T C 0.586 175.262 174.700 -0.041 0.000 1.036 541 T CA 0.540 62.611 62.100 -0.050 0.000 1.136 541 T CB 0.976 69.821 68.868 -0.039 0.000 1.052 541 T HN 2.013 nan 8.240 nan 0.000 0.512 542 A N 2.720 125.523 122.820 -0.028 0.000 2.959 542 A HA 0.550 4.870 4.320 0.000 0.000 0.280 542 A C 1.479 179.062 177.584 -0.002 0.000 0.953 542 A CA 0.014 52.039 52.037 -0.019 0.000 1.047 542 A CB -0.068 18.916 19.000 -0.027 0.000 1.147 542 A HN 0.992 nan 8.150 nan 0.000 0.489 543 S N 0.332 116.032 115.700 -0.001 0.000 2.341 543 S HA -0.142 4.328 4.470 0.000 0.000 0.204 543 S C 1.722 176.325 174.600 0.004 0.000 1.038 543 S CA 1.923 60.126 58.200 0.005 0.000 1.013 543 S CB -1.371 61.833 63.200 0.007 0.000 0.994 543 S HN 0.672 nan 8.310 nan 0.000 0.430 544 T N 1.174 115.731 114.554 0.004 0.000 3.113 544 T HA 0.397 4.747 4.350 0.000 0.000 0.263 544 T C 0.770 175.470 174.700 -0.001 0.000 1.143 544 T CA 0.532 62.635 62.100 0.004 0.000 1.090 544 T CB -0.518 68.353 68.868 0.005 0.000 0.922 544 T HN 0.623 nan 8.240 nan 0.000 0.521 545 A N 1.325 124.143 122.820 -0.004 0.000 2.671 545 A HA 0.602 4.922 4.320 0.000 0.000 0.306 545 A C 1.744 179.323 177.584 -0.008 0.000 1.473 545 A CA -0.055 51.976 52.037 -0.009 0.000 1.155 545 A CB -1.297 17.693 19.000 -0.016 0.000 1.123 545 A HN 0.802 nan 8.150 nan 0.000 0.545 546 G N 2.631 111.427 108.800 -0.006 0.000 2.284 546 G HA2 -0.415 3.545 3.960 0.000 0.000 0.268 546 G HA3 -0.415 3.545 3.960 0.000 0.000 0.268 546 G C 0.532 175.434 174.900 0.003 0.000 0.980 546 G CA 0.726 45.824 45.100 -0.004 0.000 0.631 546 G HN 1.394 nan 8.290 nan 0.000 0.548 547 N N -0.655 118.049 118.700 0.005 0.000 2.710 547 N HA -0.148 4.592 4.740 0.000 0.000 0.249 547 N C 0.897 176.423 175.510 0.026 0.000 1.059 547 N CA 1.445 54.502 53.050 0.012 0.000 0.720 547 N CB -0.410 38.081 38.487 0.007 0.000 0.983 547 N HN 0.627 nan 8.380 nan 0.000 0.544 548 E N -1.018 119.204 120.200 0.036 0.000 2.372 548 E HA 0.172 4.522 4.350 0.000 0.000 0.201 548 E C 1.560 178.258 176.600 0.163 0.000 0.938 548 E CA 0.514 56.957 56.400 0.072 0.000 0.944 548 E CB 0.465 30.184 29.700 0.031 0.000 0.937 548 E HN 0.413 nan 8.360 nan 0.000 0.495 549 R N -0.350 120.215 120.500 0.108 0.000 1.787 549 R HA 0.217 4.557 4.340 0.000 0.000 0.132 549 R C 2.100 178.490 176.300 0.150 0.000 2.093 549 R CA 0.901 57.109 56.100 0.180 0.000 1.747 549 R CB -0.934 29.341 30.300 -0.040 0.000 1.388 549 R HN -0.110 nan 8.270 nan 0.000 0.484 550 S N 0.128 115.860 115.700 0.053 0.000 2.451 550 S HA -0.273 4.197 4.470 0.000 0.000 0.272 550 S C 1.525 176.136 174.600 0.019 0.000 1.136 550 S CA 2.579 60.797 58.200 0.029 0.000 1.209 550 S CB -0.779 62.424 63.200 0.004 0.000 1.130 550 S HN 0.627 nan 8.310 nan 0.000 0.440 551 S N -0.425 115.281 115.700 0.010 0.000 2.727 551 S HA 0.194 4.665 4.470 0.000 0.000 0.226 551 S C 1.087 175.659 174.600 -0.046 0.000 0.963 551 S CA 0.090 58.284 58.200 -0.011 0.000 0.950 551 S CB -0.043 63.153 63.200 -0.006 0.000 0.779 551 S HN 0.329 nan 8.310 nan 0.000 0.532 552 R N 1.008 121.471 120.500 -0.063 0.000 2.544 552 R HA 0.264 4.604 4.340 0.000 0.000 0.426 552 R C -0.542 175.570 176.300 -0.313 0.000 0.943 552 R CA 0.278 56.272 56.100 -0.177 0.000 1.162 552 R CB 0.730 30.921 30.300 -0.181 0.000 1.588 552 R HN 0.580 nan 8.270 nan 0.000 0.563 553 S N -0.794 114.789 115.700 -0.195 0.000 2.599 553 S HA 0.586 5.056 4.470 0.000 0.000 0.287 553 S C -0.559 173.944 174.600 -0.162 0.000 1.105 553 S CA -0.816 57.255 58.200 -0.216 0.000 0.899 553 S CB 2.069 65.316 63.200 0.078 0.000 1.100 553 S HN 0.099 nan 8.310 nan 0.000 0.482 554 H N 0.589 119.693 119.070 0.058 0.000 2.487 554 H HA 0.684 5.240 4.556 0.000 0.000 0.333 554 H C -0.211 175.169 175.328 0.088 0.000 1.114 554 H CA -0.421 55.667 56.048 0.067 0.000 1.310 554 H CB 1.514 31.319 29.762 0.071 0.000 1.462 554 H HN 0.915 nan 8.280 nan 0.000 0.516 555 A N 3.506 126.456 122.820 0.217 0.000 2.399 555 A HA 0.388 4.708 4.320 0.000 0.000 0.327 555 A C -0.444 177.214 177.584 0.123 0.000 1.367 555 A CA -0.615 51.513 52.037 0.152 0.000 0.842 555 A CB 0.067 19.135 19.000 0.114 0.000 1.142 555 A HN 0.410 nan 8.150 nan 0.000 0.495 556 V N 3.343 123.325 119.914 0.113 0.000 2.320 556 V HA 0.256 4.376 4.120 0.000 0.000 0.265 556 V C 0.409 176.492 176.094 -0.019 0.000 1.048 556 V CA 0.076 62.407 62.300 0.052 0.000 0.865 556 V CB 0.882 32.740 31.823 0.057 0.000 1.043 556 V HN 0.824 nan 8.190 nan 0.000 0.474 557 T N 5.894 120.387 114.554 -0.102 0.000 2.806 557 T HA 0.416 4.766 4.350 0.000 0.000 0.290 557 T C -0.151 174.360 174.700 -0.316 0.000 0.966 557 T CA -0.373 61.531 62.100 -0.328 0.000 1.060 557 T CB 0.817 69.463 68.868 -0.370 0.000 0.927 557 T HN 0.691 nan 8.240 nan 0.000 0.485 558 K N 4.178 124.346 120.400 -0.387 0.000 2.507 558 K HA 0.509 4.829 4.320 0.000 0.000 0.252 558 K C -1.388 175.068 176.600 -0.241 0.000 0.943 558 K CA -0.683 55.457 56.287 -0.245 0.000 0.808 558 K CB 0.807 33.221 32.500 -0.143 0.000 1.142 558 K HN 0.470 nan 8.250 nan 0.000 0.426 559 L N 3.613 124.721 121.223 -0.192 0.000 2.282 559 L HA 0.432 4.772 4.340 0.000 0.000 0.288 559 L C -0.279 176.527 176.870 -0.106 0.000 1.033 559 L CA -0.669 54.080 54.840 -0.151 0.000 0.807 559 L CB 1.582 43.550 42.059 -0.153 0.000 1.209 559 L HN 0.722 nan 8.230 nan 0.000 0.423 560 E N 4.574 124.729 120.200 -0.074 0.000 2.129 560 E HA 0.472 4.822 4.350 0.000 0.000 0.268 560 E C -1.369 175.208 176.600 -0.038 0.000 0.900 560 E CA -0.645 55.726 56.400 -0.048 0.000 0.755 560 E CB 1.227 30.913 29.700 -0.023 0.000 1.117 560 E HN 0.518 nan 8.360 nan 0.000 0.410 561 L N 6.218 127.418 121.223 -0.038 0.000 2.275 561 L HA 0.498 4.838 4.340 0.000 0.000 0.288 561 L C -0.348 176.569 176.870 0.079 0.000 1.046 561 L CA -0.701 54.141 54.840 0.003 0.000 0.805 561 L CB 0.898 42.906 42.059 -0.086 0.000 1.193 561 L HN 0.540 nan 8.230 nan 0.000 0.426 562 I N 2.575 123.218 120.570 0.121 0.000 2.439 562 I HA 0.501 4.671 4.170 0.000 0.000 0.285 562 I C 0.286 176.328 176.117 -0.125 0.000 1.021 562 I CA -0.353 60.967 61.300 0.033 0.000 1.091 562 I CB 1.897 39.904 38.000 0.012 0.000 1.242 562 I HN 0.611 nan 8.210 nan 0.000 0.439 563 G N 5.471 114.028 108.800 -0.405 0.000 2.415 563 G HA2 0.752 4.712 3.960 0.000 0.000 0.327 563 G HA3 0.752 4.712 3.960 0.000 0.000 0.327 563 G C -0.786 174.074 174.900 -0.067 0.000 1.182 563 G CA -0.682 43.852 45.100 -0.944 0.000 0.924 563 G HN 0.521 nan 8.290 nan 0.000 0.470 564 R N 0.589 121.133 120.500 0.073 0.000 2.561 564 R HA 0.290 4.630 4.340 0.000 0.000 0.297 564 R C -1.194 175.123 176.300 0.028 0.000 0.969 564 R CA -0.807 55.371 56.100 0.130 0.000 0.879 564 R CB 2.326 32.641 30.300 0.024 0.000 1.178 564 R HN 0.732 nan 8.270 nan 0.000 0.445 565 H N 2.061 120.845 119.070 -0.476 0.000 2.691 565 H HA 0.397 4.953 4.556 0.000 0.000 0.281 565 H C -0.519 174.571 175.328 -0.398 0.000 1.121 565 H CA -0.545 55.049 56.048 -0.757 0.000 1.254 565 H CB 0.957 29.778 29.762 -1.568 0.000 1.390 565 H HN 0.775 nan 8.280 nan 0.000 0.491 566 A N 3.452 126.142 122.820 -0.216 0.000 2.327 566 A HA 0.072 4.392 4.320 0.000 0.000 0.255 566 A C 0.748 178.095 177.584 -0.395 0.000 1.099 566 A CA 0.102 52.001 52.037 -0.231 0.000 0.801 566 A CB 0.088 19.020 19.000 -0.113 0.000 1.062 566 A HN 1.021 nan 8.150 nan 0.000 0.496 567 E N -1.178 118.844 120.200 -0.296 0.000 2.360 567 E HA -0.289 4.061 4.350 0.000 0.000 0.238 567 E C 0.160 176.468 176.600 -0.487 0.000 1.186 567 E CA 1.350 57.565 56.400 -0.309 0.000 0.719 567 E CB -0.723 28.832 29.700 -0.242 0.000 1.236 567 E HN 0.757 nan 8.360 nan 0.000 0.386 568 K N -0.826 119.280 120.400 -0.491 0.000 1.429 568 K HA -0.014 4.306 4.320 0.000 0.000 0.089 568 K C -0.013 176.377 176.600 -0.350 0.000 2.304 568 K CA 0.958 56.919 56.287 -0.543 0.000 1.024 568 K CB -0.056 31.843 32.500 -1.002 0.000 2.538 568 K HN 0.239 nan 8.250 nan 0.000 0.354 569 Q N 0.416 120.030 119.800 -0.310 0.000 0.922 569 Q HA -0.218 4.122 4.340 0.000 0.000 0.295 569 Q C -1.167 174.769 176.000 -0.106 0.000 1.054 569 Q CA 2.085 57.788 55.803 -0.167 0.000 0.599 569 Q CB -1.629 27.045 28.738 -0.107 0.000 4.767 569 Q HN 0.576 nan 8.270 nan 0.000 0.404 570 E N -0.127 120.071 120.200 -0.002 0.000 7.578 570 E HA -0.136 4.214 4.350 0.000 0.000 0.461 570 E C -0.349 176.370 176.600 0.199 0.000 0.548 570 E CA 1.077 57.543 56.400 0.110 0.000 0.987 570 E CB -1.213 28.603 29.700 0.194 0.000 0.952 570 E HN 0.655 nan 8.360 nan 0.000 0.366 571 I N -2.345 118.378 120.570 0.256 0.000 2.934 571 I HA 0.694 4.864 4.170 0.000 0.000 0.306 571 I C -0.598 175.667 176.117 0.248 0.000 1.110 571 I CA -1.252 60.249 61.300 0.335 0.000 1.019 571 I CB 2.464 40.551 38.000 0.145 0.000 1.227 571 I HN 0.366 nan 8.210 nan 0.000 0.434 572 S N 2.544 118.317 115.700 0.122 0.000 2.456 572 S HA 0.675 5.145 4.470 0.000 0.000 0.316 572 S C -0.665 173.919 174.600 -0.026 0.000 1.089 572 S CA -0.476 57.691 58.200 -0.056 0.000 1.101 572 S CB 1.373 64.395 63.200 -0.297 0.000 0.995 572 S HN 0.421 nan 8.310 nan 0.000 0.468 573 V N 3.987 123.886 119.914 -0.025 0.000 2.376 573 V HA 0.799 4.919 4.120 0.000 0.000 0.287 573 V C 0.495 176.570 176.094 -0.031 0.000 1.015 573 V CA -0.432 61.858 62.300 -0.017 0.000 0.834 573 V CB 1.156 32.969 31.823 -0.016 0.000 1.001 573 V HN 0.904 nan 8.190 nan 0.000 0.428 574 G N 2.739 111.527 108.800 -0.019 0.000 2.660 574 G HA2 0.777 4.737 3.960 0.000 0.000 0.294 574 G HA3 0.777 4.737 3.960 0.000 0.000 0.294 574 G C -0.878 174.002 174.900 -0.033 0.000 1.369 574 G CA -0.373 44.712 45.100 -0.024 0.000 0.912 574 G HN 0.842 nan 8.290 nan 0.000 0.479 575 S N -0.477 115.203 115.700 -0.033 0.000 2.548 575 S HA 0.780 5.250 4.470 0.000 0.000 0.286 575 S C -0.810 173.754 174.600 -0.061 0.000 1.098 575 S CA -0.802 57.368 58.200 -0.051 0.000 0.930 575 S CB 1.785 64.957 63.200 -0.046 0.000 1.070 575 S HN 0.612 nan 8.310 nan 0.000 0.480 576 I N 2.359 122.878 120.570 -0.085 0.000 2.378 576 I HA 0.400 4.570 4.170 0.000 0.000 0.291 576 I C -0.685 175.362 176.117 -0.116 0.000 0.992 576 I CA -0.809 60.435 61.300 -0.094 0.000 1.154 576 I CB 1.564 39.504 38.000 -0.099 0.000 1.315 576 I HN 0.603 nan 8.210 nan 0.000 0.448 577 N N 8.065 126.687 118.700 -0.130 0.000 2.800 577 N HA 0.356 5.096 4.740 0.000 0.000 0.240 577 N C -0.855 174.550 175.510 -0.176 0.000 1.096 577 N CA -0.412 52.550 53.050 -0.147 0.000 0.877 577 N CB 1.636 40.042 38.487 -0.134 0.000 1.138 577 N HN 0.463 nan 8.380 nan 0.000 0.509 578 L N 1.550 122.685 121.223 -0.147 0.000 2.342 578 L HA 0.293 4.633 4.340 0.000 0.000 0.285 578 L C 0.113 176.941 176.870 -0.071 0.000 1.095 578 L CA -0.458 54.311 54.840 -0.119 0.000 0.843 578 L CB 0.414 42.410 42.059 -0.107 0.000 1.201 578 L HN -0.005 nan 8.230 nan 0.000 0.445 579 V N 2.501 122.391 119.914 -0.040 0.000 2.328 579 V HA 0.136 4.256 4.120 0.000 0.000 0.278 579 V C -0.004 176.182 176.094 0.153 0.000 1.021 579 V CA -0.450 61.904 62.300 0.090 0.000 0.838 579 V CB 1.544 33.513 31.823 0.243 0.000 0.999 579 V HN 0.604 nan 8.190 nan 0.000 0.447 580 D N 5.746 126.221 120.400 0.125 0.000 2.522 580 D HA 0.245 4.885 4.640 0.000 0.000 0.218 580 D C 0.290 176.688 176.300 0.165 0.000 1.149 580 D CA -0.196 53.879 54.000 0.125 0.000 0.981 580 D CB 0.284 41.132 40.800 0.080 0.000 1.041 580 D HN 0.400 nan 8.370 nan 0.000 0.518 581 L N 1.535 122.876 121.223 0.197 0.000 2.516 581 L HA 0.083 4.423 4.340 0.000 0.000 0.288 581 L C 1.169 178.141 176.870 0.171 0.000 1.246 581 L CA -0.269 54.706 54.840 0.226 0.000 0.844 581 L CB 0.300 42.441 42.059 0.137 0.000 1.106 581 L HN 0.330 nan 8.230 nan 0.000 0.509 582 A N 2.204 125.167 122.820 0.238 0.000 2.351 582 A HA 0.472 4.792 4.320 0.000 0.000 0.257 582 A C 0.677 178.212 177.584 -0.083 0.000 1.087 582 A CA 0.034 52.067 52.037 -0.007 0.000 0.798 582 A CB 0.230 19.093 19.000 -0.228 0.000 1.033 582 A HN 0.836 nan 8.150 nan 0.000 0.488 583 G N 0.281 109.019 108.800 -0.102 0.000 2.349 583 G HA2 0.249 4.209 3.960 0.000 0.000 0.232 583 G HA3 0.249 4.209 3.960 0.000 0.000 0.232 583 G C 0.997 175.777 174.900 -0.200 0.000 1.240 583 G CA 0.426 45.446 45.100 -0.134 0.000 0.870 583 G HN 1.559 nan 8.290 nan 0.000 0.528 584 S N 0.501 116.033 115.700 -0.279 0.000 2.535 584 S HA 0.052 4.522 4.470 0.000 0.000 0.214 584 S C 0.986 175.501 174.600 -0.143 0.000 0.980 584 S CA 0.374 58.386 58.200 -0.314 0.000 0.907 584 S CB -0.086 62.754 63.200 -0.600 0.000 0.790 584 S HN 0.847 nan 8.310 nan 0.000 0.510 585 E N 2.287 122.430 120.200 -0.095 0.000 2.458 585 E HA 0.088 4.438 4.350 0.000 0.000 0.264 585 E C -0.530 176.048 176.600 -0.037 0.000 1.097 585 E CA 0.085 56.460 56.400 -0.041 0.000 0.973 585 E CB 0.205 29.892 29.700 -0.022 0.000 0.963 585 E HN 0.204 nan 8.360 nan 0.000 0.451 586 S N 2.041 117.733 115.700 -0.014 0.000 2.608 586 S HA 0.278 4.748 4.470 0.000 0.000 0.261 586 S C -1.609 172.982 174.600 -0.015 0.000 1.314 586 S CA -0.793 57.401 58.200 -0.011 0.000 0.992 586 S CB 0.210 63.413 63.200 0.005 0.000 0.935 586 S HN 0.596 nan 8.310 nan 0.000 0.564 600 N N 0.248 118.896 118.700 -0.087 0.000 2.205 600 N HA 0.064 4.804 4.740 0.000 0.000 0.201 600 N C 1.334 176.841 175.510 -0.005 0.000 1.128 600 N CA 0.005 53.032 53.050 -0.038 0.000 0.867 600 N CB 0.739 39.204 38.487 -0.036 0.000 0.996 600 N HN 0.379 nan 8.380 nan 0.000 0.503 601 R N 1.013 121.510 120.500 -0.004 0.000 2.091 601 R HA 0.033 4.373 4.340 0.000 0.000 0.238 601 R C 2.002 178.327 176.300 0.041 0.000 1.136 601 R CA 1.722 57.831 56.100 0.016 0.000 0.959 601 R CB -0.336 29.974 30.300 0.016 0.000 0.856 601 R HN -0.047 nan 8.270 nan 0.000 0.437 602 S N -0.184 115.568 115.700 0.086 0.000 2.325 602 S HA -0.015 4.455 4.470 0.000 0.000 0.214 602 S C 1.555 176.190 174.600 0.059 0.000 1.031 602 S CA 0.735 59.004 58.200 0.115 0.000 0.972 602 S CB -0.509 62.864 63.200 0.288 0.000 0.908 602 S HN 0.254 nan 8.310 nan 0.000 0.453 603 L N 1.938 123.229 121.223 0.114 0.000 2.085 603 L HA -0.170 4.170 4.340 0.000 0.000 0.218 603 L C 2.410 179.267 176.870 -0.022 0.000 1.080 603 L CA 2.130 56.987 54.840 0.028 0.000 0.776 603 L CB -1.196 40.879 42.059 0.026 0.000 0.891 603 L HN 0.346 nan 8.230 nan 0.000 0.437 604 S N -1.746 113.950 115.700 -0.006 0.000 2.357 604 S HA -0.124 4.346 4.470 0.000 0.000 0.221 604 S C 1.883 176.476 174.600 -0.011 0.000 1.031 604 S CA 0.792 58.988 58.200 -0.007 0.000 0.982 604 S CB -0.223 62.979 63.200 0.004 0.000 0.853 604 S HN 0.497 nan 8.310 nan 0.000 0.458 605 E N 1.652 121.850 120.200 -0.003 0.000 2.049 605 E HA -0.122 4.228 4.350 0.000 0.000 0.198 605 E C 2.125 178.715 176.600 -0.016 0.000 1.007 605 E CA 0.915 57.315 56.400 -0.000 0.000 0.809 605 E CB -0.813 28.898 29.700 0.017 0.000 0.749 605 E HN 0.429 nan 8.360 nan 0.000 0.450 606 L N 1.314 122.506 121.223 -0.052 0.000 2.021 606 L HA -0.250 4.090 4.340 0.000 0.000 0.215 606 L C 2.086 178.892 176.870 -0.107 0.000 1.074 606 L CA 2.199 56.972 54.840 -0.113 0.000 0.760 606 L CB -1.289 40.631 42.059 -0.232 0.000 0.889 606 L HN 0.160 nan 8.230 nan 0.000 0.433 607 T N 0.845 115.327 114.554 -0.120 0.000 2.684 607 T HA -0.171 4.179 4.350 0.000 0.000 0.267 607 T C 1.672 176.443 174.700 0.118 0.000 1.036 607 T CA 1.697 63.774 62.100 -0.040 0.000 1.148 607 T CB -0.165 68.662 68.868 -0.069 0.000 0.863 607 T HN 0.470 nan 8.240 nan 0.000 0.436 608 N N 0.933 119.664 118.700 0.051 0.000 2.013 608 N HA -0.091 4.649 4.740 0.000 0.000 0.195 608 N C 2.071 177.593 175.510 0.020 0.000 1.051 608 N CA 1.101 54.174 53.050 0.038 0.000 0.851 608 N CB -1.044 37.448 38.487 0.009 0.000 1.044 608 N HN 0.194 nan 8.380 nan 0.000 0.422 609 V N 2.862 122.775 119.914 -0.001 0.000 2.277 609 V HA -0.260 3.860 4.120 0.000 0.000 0.253 609 V C 2.460 178.571 176.094 0.028 0.000 1.067 609 V CA 1.385 63.674 62.300 -0.019 0.000 1.047 609 V CB -0.509 31.333 31.823 0.032 0.000 0.649 609 V HN 0.247 nan 8.190 nan 0.000 0.447 610 I N -0.395 120.216 120.570 0.068 0.000 2.052 610 I HA -0.276 3.894 4.170 0.000 0.000 0.235 610 I C 2.439 178.588 176.117 0.053 0.000 1.046 610 I CA 2.119 63.478 61.300 0.098 0.000 1.308 610 I CB -1.084 37.032 38.000 0.194 0.000 1.031 610 I HN 0.295 nan 8.210 nan 0.000 0.395 611 L N 0.843 122.094 121.223 0.047 0.000 2.043 611 L HA -0.214 4.126 4.340 0.000 0.000 0.212 611 L C 2.840 179.696 176.870 -0.023 0.000 1.075 611 L CA 1.466 56.293 54.840 -0.021 0.000 0.752 611 L CB -0.915 41.131 42.059 -0.021 0.000 0.891 611 L HN 0.253 nan 8.230 nan 0.000 0.432 612 A N 0.098 122.909 122.820 -0.016 0.000 1.986 612 A HA -0.186 4.134 4.320 0.000 0.000 0.220 612 A C 2.280 179.844 177.584 -0.033 0.000 1.171 612 A CA 1.688 53.704 52.037 -0.035 0.000 0.640 612 A CB -0.641 18.323 19.000 -0.061 0.000 0.811 612 A HN 0.410 nan 8.150 nan 0.000 0.451 613 L N -1.168 120.046 121.223 -0.015 0.000 2.068 613 L HA -0.048 4.292 4.340 0.000 0.000 0.204 613 L C 2.316 179.180 176.870 -0.009 0.000 1.076 613 L CA 0.727 55.569 54.840 0.003 0.000 0.753 613 L CB -0.493 41.593 42.059 0.044 0.000 0.910 613 L HN 0.318 nan 8.230 nan 0.000 0.439 614 L N -0.268 120.942 121.223 -0.021 0.000 2.349 614 L HA -0.219 4.121 4.340 0.000 0.000 0.220 614 L C 1.863 178.708 176.870 -0.041 0.000 1.130 614 L CA 1.067 55.883 54.840 -0.040 0.000 0.791 614 L CB -0.395 41.623 42.059 -0.069 0.000 0.918 614 L HN 0.427 nan 8.230 nan 0.000 0.444 615 Q N -0.810 118.968 119.800 -0.037 0.000 2.247 615 Q HA 0.062 4.402 4.340 0.000 0.000 0.204 615 Q C 0.127 176.109 176.000 -0.031 0.000 0.872 615 Q CA -0.328 55.453 55.803 -0.036 0.000 0.951 615 Q CB 0.569 29.285 28.738 -0.037 0.000 1.099 615 Q HN 0.110 nan 8.270 nan 0.000 0.501 616 K N 0.525 120.910 120.400 -0.026 0.000 3.048 616 K HA -0.250 4.070 4.320 0.000 0.000 0.274 616 K C -0.065 176.515 176.600 -0.034 0.000 1.098 616 K CA 0.783 57.055 56.287 -0.024 0.000 0.807 616 K CB -1.823 30.663 32.500 -0.023 0.000 1.217 616 K HN 0.538 nan 8.250 nan 0.000 0.477 617 Q N 0.021 119.798 119.800 -0.038 0.000 2.342 617 Q HA -0.007 4.333 4.340 0.000 0.000 0.330 617 Q C 1.527 177.488 176.000 -0.066 0.000 1.117 617 Q CA 1.451 57.226 55.803 -0.046 0.000 1.010 617 Q CB 0.445 29.159 28.738 -0.042 0.000 1.204 617 Q HN 0.400 nan 8.270 nan 0.000 0.400 618 D N 3.216 123.554 120.400 -0.102 0.000 2.194 618 D HA -0.079 4.561 4.640 0.000 0.000 0.204 618 D C 0.025 176.169 176.300 -0.259 0.000 0.964 618 D CA 0.964 54.845 54.000 -0.198 0.000 0.846 618 D CB 0.042 40.673 40.800 -0.282 0.000 0.962 618 D HN 0.511 nan 8.370 nan 0.000 0.490 619 H N -0.119 118.921 119.070 -0.050 0.000 2.638 619 H HA 0.395 4.951 4.556 0.000 0.000 0.303 619 H C -0.604 174.647 175.328 -0.128 0.000 1.034 619 H CA -1.090 54.915 56.048 -0.071 0.000 1.225 619 H CB 1.053 30.784 29.762 -0.051 0.000 1.394 619 H HN 0.167 nan 8.280 nan 0.000 0.477 620 I N 5.961 126.487 120.570 -0.073 0.000 2.315 620 I HA 0.145 4.315 4.170 0.000 0.000 0.291 620 I C -1.703 174.197 176.117 -0.362 0.000 1.006 620 I CA -2.583 58.516 61.300 -0.336 0.000 1.265 620 I CB 1.309 38.870 38.000 -0.732 0.000 1.387 620 I HN 0.313 nan 8.210 nan 0.000 0.475 621 P HA 0.073 nan 4.420 nan 0.000 0.232 621 P C 0.670 177.913 177.300 -0.095 0.000 1.738 621 P CA 0.003 63.017 63.100 -0.143 0.000 0.948 621 P CB -0.296 31.353 31.700 -0.084 0.000 1.943 622 Y N 1.034 121.331 120.300 -0.004 0.000 2.207 622 Y HA -0.135 4.415 4.550 0.000 0.000 0.287 622 Y C 2.313 178.195 175.900 -0.030 0.000 1.156 622 Y CA 0.702 58.808 58.100 0.009 0.000 1.182 622 Y CB -0.114 38.365 38.460 0.031 0.000 0.979 622 Y HN 0.083 nan 8.280 nan 0.000 0.521 623 R N 0.289 120.798 120.500 0.014 0.000 2.335 623 R HA -0.001 4.339 4.340 0.000 0.000 0.223 623 R C 0.482 176.757 176.300 -0.041 0.000 0.940 623 R CA 0.061 56.071 56.100 -0.150 0.000 1.086 623 R CB -0.242 29.852 30.300 -0.344 0.000 1.073 623 R HN 0.295 nan 8.270 nan 0.000 0.504 624 N N 0.093 118.796 118.700 0.004 0.000 2.383 624 N HA -0.012 4.728 4.740 0.000 0.000 0.192 624 N C -0.598 174.934 175.510 0.037 0.000 1.141 624 N CA 0.108 53.163 53.050 0.009 0.000 0.851 624 N CB 0.652 39.137 38.487 -0.003 0.000 0.976 624 N HN 0.004 nan 8.380 nan 0.000 0.465 625 S N -1.557 114.186 115.700 0.072 0.000 2.567 625 S HA 0.335 4.805 4.470 0.000 0.000 0.270 625 S C 0.155 174.833 174.600 0.131 0.000 1.152 625 S CA -0.646 57.606 58.200 0.087 0.000 0.835 625 S CB 0.978 64.222 63.200 0.074 0.000 1.115 625 S HN -0.181 nan 8.310 nan 0.000 0.459 626 K N 1.057 121.525 120.400 0.114 0.000 2.057 626 K HA 0.173 4.493 4.320 0.000 0.000 0.206 626 K C 1.782 178.442 176.600 0.099 0.000 1.050 626 K CA 1.440 57.792 56.287 0.108 0.000 0.935 626 K CB -0.494 32.055 32.500 0.081 0.000 0.715 626 K HN 0.493 nan 8.250 nan 0.000 0.439 627 L N 0.719 121.998 121.223 0.094 0.000 1.976 627 L HA -0.167 4.173 4.340 0.000 0.000 0.209 627 L C 2.112 179.033 176.870 0.084 0.000 1.071 627 L CA 2.541 57.414 54.840 0.054 0.000 0.746 627 L CB -1.394 40.635 42.059 -0.051 0.000 0.890 627 L HN 0.475 nan 8.230 nan 0.000 0.432 628 T N -3.915 110.707 114.554 0.112 0.000 2.881 628 T HA -0.286 4.064 4.350 0.000 0.000 0.270 628 T C 1.953 176.803 174.700 0.249 0.000 1.068 628 T CA 1.765 63.980 62.100 0.190 0.000 1.131 628 T CB -0.930 68.064 68.868 0.211 0.000 0.871 628 T HN 0.668 nan 8.240 nan 0.000 0.479 629 H N -0.201 118.922 119.070 0.089 0.000 2.403 629 H HA 0.137 4.693 4.556 0.000 0.000 0.298 629 H C 2.222 177.550 175.328 0.000 0.000 1.059 629 H CA 0.742 56.826 56.048 0.060 0.000 1.363 629 H CB 0.007 29.800 29.762 0.052 0.000 1.410 629 H HN 0.316 nan 8.280 nan 0.000 0.528 630 L N 0.928 122.162 121.223 0.018 0.000 2.027 630 L HA -0.123 4.217 4.340 0.000 0.000 0.206 630 L C 1.812 178.661 176.870 -0.036 0.000 1.074 630 L CA 1.506 56.304 54.840 -0.069 0.000 0.745 630 L CB -0.393 41.645 42.059 -0.035 0.000 0.898 630 L HN 0.306 nan 8.230 nan 0.000 0.433 631 L N -0.918 120.310 121.223 0.009 0.000 2.558 631 L HA -0.026 4.314 4.340 0.000 0.000 0.225 631 L C 2.387 179.203 176.870 -0.090 0.000 1.128 631 L CA 0.455 55.298 54.840 0.006 0.000 0.868 631 L CB -0.466 41.657 42.059 0.107 0.000 1.006 631 L HN 0.456 nan 8.230 nan 0.000 0.454 632 M N 1.875 121.364 119.600 -0.185 0.000 2.152 632 M HA -0.233 4.248 4.480 0.000 0.000 0.251 632 M C -0.768 175.190 176.300 -0.570 0.000 1.080 632 M CA 2.464 57.369 55.300 -0.657 0.000 1.079 632 M CB -0.902 31.435 32.600 -0.438 0.000 1.317 632 M HN 0.023 nan 8.290 nan 0.000 0.404 633 P HA 0.075 nan 4.420 nan 0.000 0.245 633 P C 0.019 177.274 177.300 -0.075 0.000 1.212 633 P CA 0.948 63.966 63.100 -0.137 0.000 0.774 633 P CB 0.173 31.829 31.700 -0.073 0.000 0.999 634 S N -0.552 115.109 115.700 -0.064 0.000 2.664 634 S HA 0.344 4.814 4.470 0.000 0.000 0.245 634 S C 0.924 175.548 174.600 0.039 0.000 1.019 634 S CA -0.244 57.951 58.200 -0.009 0.000 0.996 634 S CB -0.038 63.152 63.200 -0.017 0.000 0.878 634 S HN 0.104 nan 8.310 nan 0.000 0.493 635 L N 0.173 121.420 121.223 0.041 0.000 3.217 635 L HA 0.342 4.682 4.340 0.000 0.000 0.288 635 L C 1.547 178.521 176.870 0.173 0.000 1.202 635 L CA -0.253 54.676 54.840 0.149 0.000 1.027 635 L CB 0.080 42.290 42.059 0.252 0.000 1.427 635 L HN 0.381 nan 8.230 nan 0.000 0.600 636 G N 0.161 109.016 108.800 0.092 0.000 2.393 636 G HA2 0.182 4.142 3.960 0.000 0.000 0.268 636 G HA3 0.182 4.142 3.960 0.000 0.000 0.268 636 G C 1.054 176.024 174.900 0.117 0.000 1.472 636 G CA 0.435 45.605 45.100 0.117 0.000 1.059 636 G HN 0.213 nan 8.290 nan 0.000 0.555 637 G N -0.001 108.856 108.800 0.095 0.000 2.679 637 G HA2 -0.178 3.782 3.960 0.000 0.000 0.214 637 G HA3 -0.178 3.782 3.960 0.000 0.000 0.214 637 G C 1.568 176.526 174.900 0.097 0.000 1.315 637 G CA 0.981 46.132 45.100 0.085 0.000 0.836 637 G HN 0.494 nan 8.290 nan 0.000 0.580 638 N N 1.408 120.179 118.700 0.117 0.000 2.272 638 N HA -0.066 4.674 4.740 0.000 0.000 0.185 638 N C 1.300 176.950 175.510 0.233 0.000 1.014 638 N CA 0.718 53.893 53.050 0.208 0.000 0.870 638 N CB -0.492 38.150 38.487 0.258 0.000 0.975 638 N HN 0.236 nan 8.380 nan 0.000 0.433 639 S N 1.088 116.886 115.700 0.163 0.000 2.550 639 S HA 0.038 4.508 4.470 0.000 0.000 0.285 639 S C 0.477 175.132 174.600 0.091 0.000 1.326 639 S CA 0.285 58.564 58.200 0.131 0.000 1.037 639 S CB 0.462 63.715 63.200 0.089 0.000 0.838 639 S HN 0.135 nan 8.310 nan 0.000 0.519 640 K N 1.192 121.628 120.400 0.059 0.000 2.259 640 K HA 0.670 4.990 4.320 0.000 0.000 0.249 640 K C -0.673 175.944 176.600 0.029 0.000 0.942 640 K CA -0.379 55.923 56.287 0.024 0.000 0.816 640 K CB 1.992 34.482 32.500 -0.016 0.000 1.155 640 K HN 0.512 nan 8.250 nan 0.000 0.428 641 T N 2.175 116.755 114.554 0.043 0.000 2.949 641 T HA 0.407 4.757 4.350 0.000 0.000 0.300 641 T C -1.176 173.570 174.700 0.077 0.000 0.988 641 T CA -0.627 61.510 62.100 0.062 0.000 0.993 641 T CB 0.732 69.697 68.868 0.162 0.000 0.984 641 T HN 0.151 nan 8.240 nan 0.000 0.442 642 L N 3.195 124.455 121.223 0.060 0.000 2.375 642 L HA 0.867 5.207 4.340 0.000 0.000 0.268 642 L C -0.386 176.584 176.870 0.166 0.000 1.058 642 L CA -0.618 54.284 54.840 0.104 0.000 0.803 642 L CB 1.532 43.681 42.059 0.149 0.000 1.212 642 L HN 0.716 nan 8.230 nan 0.000 0.451 643 M N 2.748 122.393 119.600 0.076 0.000 2.234 643 M HA 0.457 4.937 4.480 0.000 0.000 0.267 643 M C -2.105 174.196 176.300 0.002 0.000 1.022 643 M CA -0.108 55.307 55.300 0.192 0.000 0.993 643 M CB 1.160 33.879 32.600 0.199 0.000 1.836 643 M HN 0.198 nan 8.290 nan 0.000 0.479 644 F N 5.515 125.639 119.950 0.289 0.000 2.420 644 F HA 0.639 5.166 4.527 0.000 0.000 0.342 644 F C -0.061 175.865 175.800 0.211 0.000 1.113 644 F CA -0.583 57.562 58.000 0.241 0.000 1.059 644 F CB 1.267 40.363 39.000 0.159 0.000 1.128 644 F HN 0.380 nan 8.300 nan 0.000 0.475 645 I N 3.766 124.512 120.570 0.293 0.000 2.388 645 I HA 0.223 4.394 4.170 0.000 0.000 0.281 645 I C -0.706 175.531 176.117 0.201 0.000 1.046 645 I CA -0.790 60.663 61.300 0.255 0.000 1.187 645 I CB 0.296 38.404 38.000 0.179 0.000 1.351 645 I HN 0.522 nan 8.210 nan 0.000 0.472 646 N N 4.866 123.698 118.700 0.220 0.000 2.530 646 N HA 0.610 5.350 4.740 0.000 0.000 0.277 646 N C -0.322 175.249 175.510 0.102 0.000 1.168 646 N CA -0.340 52.786 53.050 0.127 0.000 0.979 646 N CB 1.880 40.434 38.487 0.111 0.000 1.141 646 N HN 0.440 nan 8.380 nan 0.000 0.459 647 V N -2.115 117.823 119.914 0.041 0.000 3.012 647 V HA 0.659 4.779 4.120 0.000 0.000 0.307 647 V C -0.521 175.578 176.094 0.008 0.000 1.166 647 V CA -1.063 61.271 62.300 0.056 0.000 0.974 647 V CB 1.736 33.607 31.823 0.080 0.000 1.040 647 V HN 0.603 nan 8.190 nan 0.000 0.428 648 S N 3.549 119.296 115.700 0.077 0.000 2.586 648 S HA 0.557 5.027 4.470 0.000 0.000 0.274 648 S C -2.214 172.401 174.600 0.026 0.000 1.281 648 S CA -1.033 57.173 58.200 0.010 0.000 1.035 648 S CB 1.377 64.699 63.200 0.203 0.000 0.962 648 S HN 0.894 nan 8.310 nan 0.000 0.512 649 P HA 0.288 nan 4.420 nan 0.000 0.228 649 P C -1.062 176.214 177.300 -0.040 0.000 1.764 649 P CA -0.033 63.146 63.100 0.131 0.000 0.929 649 P CB -0.579 31.031 31.700 -0.150 0.000 1.675 650 F N -0.591 119.578 119.950 0.365 0.000 2.522 650 F HA 0.351 4.878 4.527 0.000 0.000 0.324 650 F C 1.978 177.897 175.800 0.200 0.000 1.077 650 F CA -1.053 57.082 58.000 0.225 0.000 0.944 650 F CB 1.713 40.809 39.000 0.161 0.000 1.175 650 F HN -0.194 nan 8.300 nan 0.000 0.468 651 Q N 1.750 121.761 119.800 0.351 0.000 2.002 651 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 651 Q C 1.862 178.010 176.000 0.247 0.000 0.988 651 Q CA 2.546 58.475 55.803 0.210 0.000 0.843 651 Q CB -0.342 28.451 28.738 0.091 0.000 0.908 651 Q HN 0.717 nan 8.270 nan 0.000 0.420 652 D N -0.878 119.639 120.400 0.196 0.000 2.228 652 D HA -0.184 4.457 4.640 0.000 0.000 0.203 652 D C 1.636 178.062 176.300 0.209 0.000 0.988 652 D CA 1.427 55.525 54.000 0.163 0.000 0.864 652 D CB -0.829 40.026 40.800 0.091 0.000 0.928 652 D HN 0.390 nan 8.370 nan 0.000 0.469 653 C N -0.283 119.179 119.300 0.270 0.000 2.467 653 C HA 0.066 4.526 4.460 0.000 0.000 0.279 653 C C 2.218 177.351 174.990 0.238 0.000 1.347 653 C CA -0.368 58.798 59.018 0.247 0.000 1.748 653 C CB -1.524 26.396 27.740 0.300 0.000 1.977 653 C HN 0.265 nan 8.230 nan 0.000 0.501 654 F N 2.443 122.480 119.950 0.144 0.000 2.180 654 F HA -0.442 4.085 4.527 0.000 0.000 0.286 654 F C 2.486 178.352 175.800 0.108 0.000 1.130 654 F CA 2.621 60.684 58.000 0.105 0.000 1.318 654 F CB -0.915 38.117 39.000 0.053 0.000 0.910 654 F HN 0.302 nan 8.300 nan 0.000 0.528 655 Q N -0.729 119.109 119.800 0.062 0.000 2.197 655 Q HA -0.264 4.076 4.340 0.000 0.000 0.211 655 Q C 2.149 178.101 176.000 -0.079 0.000 0.993 655 Q CA 1.965 57.743 55.803 -0.041 0.000 0.883 655 Q CB -0.343 28.494 28.738 0.166 0.000 0.916 655 Q HN 0.604 nan 8.270 nan 0.000 0.418 656 E N -0.207 119.991 120.200 -0.003 0.000 2.060 656 E HA -0.037 4.313 4.350 0.000 0.000 0.189 656 E C 2.203 178.808 176.600 0.009 0.000 0.974 656 E CA 0.531 56.942 56.400 0.019 0.000 0.808 656 E CB -0.073 29.660 29.700 0.056 0.000 0.768 656 E HN 0.155 nan 8.360 nan 0.000 0.453 657 S N 1.105 116.818 115.700 0.021 0.000 2.380 657 S HA -0.201 4.269 4.470 0.000 0.000 0.229 657 S C 2.304 176.899 174.600 -0.009 0.000 1.043 657 S CA 1.780 60.018 58.200 0.063 0.000 1.038 657 S CB -0.589 62.706 63.200 0.158 0.000 0.872 657 S HN 0.336 nan 8.310 nan 0.000 0.456 658 V N 0.594 120.421 119.914 -0.145 0.000 2.343 658 V HA -0.192 3.928 4.120 0.000 0.000 0.247 658 V C 1.862 177.922 176.094 -0.055 0.000 1.051 658 V CA 1.847 64.076 62.300 -0.118 0.000 1.036 658 V CB -0.846 30.844 31.823 -0.223 0.000 0.654 658 V HN 0.365 nan 8.190 nan 0.000 0.451 659 K N 1.017 121.406 120.400 -0.017 0.000 2.063 659 K HA -0.119 4.201 4.320 0.000 0.000 0.208 659 K C 2.484 179.135 176.600 0.086 0.000 1.048 659 K CA 1.887 58.200 56.287 0.043 0.000 0.928 659 K CB -0.475 32.057 32.500 0.054 0.000 0.713 659 K HN 0.570 nan 8.250 nan 0.000 0.442 660 S N 1.572 117.335 115.700 0.106 0.000 2.353 660 S HA -0.130 4.340 4.470 0.000 0.000 0.222 660 S C 1.941 176.597 174.600 0.093 0.000 1.035 660 S CA 1.271 59.597 58.200 0.211 0.000 1.025 660 S CB -0.354 62.976 63.200 0.217 0.000 0.902 660 S HN 0.200 nan 8.310 nan 0.000 0.440 661 L N 0.941 122.103 121.223 -0.101 0.000 2.131 661 L HA -0.102 4.238 4.340 0.000 0.000 0.210 661 L C 2.707 179.272 176.870 -0.507 0.000 1.092 661 L CA 1.078 55.654 54.840 -0.440 0.000 0.759 661 L CB -0.531 40.879 42.059 -1.082 0.000 0.903 661 L HN 0.240 nan 8.230 nan 0.000 0.435 662 R N -0.469 119.898 120.500 -0.223 0.000 2.096 662 R HA -0.202 4.138 4.340 0.000 0.000 0.235 662 R C 2.289 178.576 176.300 -0.022 0.000 1.127 662 R CA 1.669 57.763 56.100 -0.010 0.000 0.968 662 R CB -0.479 29.872 30.300 0.084 0.000 0.861 662 R HN 0.248 nan 8.270 nan 0.000 0.440 663 F N 1.177 121.065 119.950 -0.102 0.000 2.216 663 F HA -0.105 4.422 4.527 0.000 0.000 0.300 663 F C 2.093 177.799 175.800 -0.158 0.000 1.085 663 F CA 1.169 59.092 58.000 -0.128 0.000 1.326 663 F CB -0.111 38.769 39.000 -0.201 0.000 1.027 663 F HN -0.054 nan 8.300 nan 0.000 0.497 664 A N 0.024 122.697 122.820 -0.245 0.000 1.975 664 A HA 0.206 4.526 4.320 0.000 0.000 0.215 664 A C 2.286 179.630 177.584 -0.400 0.000 1.170 664 A CA 0.953 52.809 52.037 -0.302 0.000 0.656 664 A CB -1.283 17.712 19.000 -0.008 0.000 0.821 664 A HN 0.391 nan 8.150 nan 0.000 0.449 665 A N 0.346 123.010 122.820 -0.260 0.000 2.119 665 A HA 0.044 4.364 4.320 0.000 0.000 0.217 665 A C 2.175 179.670 177.584 -0.148 0.000 1.153 665 A CA 1.702 53.689 52.037 -0.083 0.000 0.692 665 A CB -0.593 18.589 19.000 0.302 0.000 0.799 665 A HN 0.856 nan 8.150 nan 0.000 0.458 666 S N -1.495 114.062 115.700 -0.239 0.000 2.575 666 S HA 0.158 4.628 4.470 0.000 0.000 0.215 666 S C 1.138 175.528 174.600 -0.349 0.000 0.966 666 S CA 0.732 58.779 58.200 -0.256 0.000 0.911 666 S CB 0.241 63.290 63.200 -0.250 0.000 0.780 666 S HN 0.173 nan 8.310 nan 0.000 0.514 667 V N 2.618 122.284 119.914 -0.413 0.000 3.212 667 V HA 0.106 4.226 4.120 0.000 0.000 0.244 667 V C 2.137 178.069 176.094 -0.271 0.000 1.151 667 V CA 1.101 63.172 62.300 -0.381 0.000 1.119 667 V CB -0.621 30.934 31.823 -0.448 0.000 0.838 667 V HN 0.791 nan 8.190 nan 0.000 0.470 668 N N 0.940 119.474 118.700 -0.277 0.000 2.467 668 N HA -0.029 4.711 4.740 0.000 0.000 0.184 668 N C 0.706 176.116 175.510 -0.167 0.000 1.106 668 N CA 0.650 53.562 53.050 -0.230 0.000 0.892 668 N CB 0.225 38.538 38.487 -0.290 0.000 0.969 668 N HN 0.522 nan 8.380 nan 0.000 0.454 669 S N 0.000 115.601 115.700 -0.165 0.000 2.498 669 S HA 0.000 4.470 4.470 0.000 0.000 0.327 669 S CA 0.000 58.126 58.200 -0.124 0.000 1.107 669 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 669 S HN 0.000 nan 8.310 nan 0.000 0.517