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 1lbx_1_B DATA FIRST_RESID 301 DATA SEQUENCE MDERDALRIS REIAGEVRKA IASMPLRERV KDVGMGKDGT PTKAADRVAE DATA SEQUENCE DAALEILRKE RVTVVTEESG VLGEGDVFVA LDPLDGTFNA TRGIPVYSVS DATA SEQUENCE LCFSYSDKLK DAFFGYVYNL ATGDEYYADS SGAYRNGERI EVSDAEELYC DATA SEQUENCE NAIIYYPDRK FPFKRMRIFG SAATELCFFA DGSFDCFLDI RPGKMLRIYD DATA SEQUENCE AAAGVFIAEK AGGKVTELDG ESLGNKKFDM QERLNIVAAN EKLHPKLLEL DATA SEQUENCE IK 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 301 M HA 0.000 nan 4.480 nan 0.000 0.227 301 M C 0.000 176.242 176.300 -0.097 0.000 1.140 301 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 301 M CB 0.000 32.614 32.600 0.024 0.000 1.302 302 D N 2.360 122.716 120.400 -0.074 0.000 2.371 302 D HA 0.145 4.870 4.640 0.142 0.000 0.242 302 D C 0.867 177.187 176.300 0.033 0.000 1.218 302 D CA 0.212 54.181 54.000 -0.052 0.000 0.945 302 D CB 0.898 41.662 40.800 -0.061 0.000 1.137 302 D HN 0.577 nan 8.370 nan 0.000 0.464 303 E N 0.132 120.383 120.200 0.085 0.000 2.106 303 E HA -0.147 4.288 4.350 0.142 0.000 0.192 303 E C 1.788 178.142 176.600 -0.410 0.000 0.984 303 E CA 0.596 56.988 56.400 -0.013 0.000 0.806 303 E CB 0.155 29.980 29.700 0.209 0.000 0.750 303 E HN 0.258 nan 8.360 nan 0.000 0.458 304 R N 0.744 121.118 120.500 -0.209 0.000 2.193 304 R HA -0.158 4.267 4.340 0.142 0.000 0.229 304 R C 1.114 177.241 176.300 -0.289 0.000 1.110 304 R CA 1.330 57.291 56.100 -0.233 0.000 0.988 304 R CB 0.121 30.351 30.300 -0.117 0.000 0.871 304 R HN 0.141 nan 8.270 nan 0.000 0.458 305 D N -0.117 120.124 120.400 -0.265 0.000 2.103 305 D HA -0.068 4.657 4.640 0.142 0.000 0.199 305 D C 1.707 177.739 176.300 -0.446 0.000 0.978 305 D CA 1.420 55.258 54.000 -0.269 0.000 0.829 305 D CB -0.274 40.422 40.800 -0.173 0.000 0.981 305 D HN 0.279 nan 8.370 nan 0.000 0.464 306 A N 0.819 123.246 122.820 -0.656 0.000 1.902 306 A HA -0.141 4.264 4.320 0.142 0.000 0.217 306 A C 2.181 179.178 177.584 -0.978 0.000 1.181 306 A CA 1.088 52.455 52.037 -1.116 0.000 0.623 306 A CB -0.724 17.466 19.000 -1.349 0.000 0.818 306 A HN 0.241 nan 8.150 nan 0.000 0.443 307 L N 0.197 120.741 121.223 -1.132 0.000 1.988 307 L HA -0.146 4.279 4.340 0.142 0.000 0.207 307 L C 2.596 179.203 176.870 -0.438 0.000 1.071 307 L CA 2.515 56.945 54.840 -0.683 0.000 0.744 307 L CB -0.599 41.112 42.059 -0.581 0.000 0.893 307 L HN 0.521 nan 8.230 nan 0.000 0.433 308 R N 0.107 120.385 120.500 -0.369 0.000 2.112 308 R HA -0.237 4.188 4.340 0.142 0.000 0.242 308 R C 2.247 178.402 176.300 -0.241 0.000 1.137 308 R CA 2.682 58.630 56.100 -0.254 0.000 0.944 308 R CB -0.905 29.273 30.300 -0.205 0.000 0.857 308 R HN 0.520 nan 8.270 nan 0.000 0.435 309 I N 1.130 121.536 120.570 -0.274 0.000 2.127 309 I HA -0.258 3.997 4.170 0.142 0.000 0.241 309 I C 2.614 178.617 176.117 -0.191 0.000 1.075 309 I CA 1.674 62.853 61.300 -0.201 0.000 1.334 309 I CB -0.320 37.556 38.000 -0.207 0.000 1.040 309 I HN 0.194 nan 8.210 nan 0.000 0.405 310 S N 0.360 115.888 115.700 -0.287 0.000 2.370 310 S HA -0.151 4.404 4.470 0.142 0.000 0.226 310 S C 2.023 176.315 174.600 -0.513 0.000 1.033 310 S CA 1.129 59.079 58.200 -0.417 0.000 1.011 310 S CB -0.298 62.453 63.200 -0.748 0.000 0.852 310 S HN 0.331 nan 8.310 nan 0.000 0.457 311 R N 0.765 121.006 120.500 -0.431 0.000 2.193 311 R HA -0.042 4.383 4.340 0.142 0.000 0.229 311 R C 1.945 178.150 176.300 -0.158 0.000 1.110 311 R CA 0.950 56.914 56.100 -0.226 0.000 0.988 311 R CB -0.228 29.988 30.300 -0.140 0.000 0.871 311 R HN 0.492 nan 8.270 nan 0.000 0.458 312 E N 0.386 120.499 120.200 -0.146 0.000 2.086 312 E HA 0.007 4.442 4.350 0.142 0.000 0.190 312 E C 1.962 178.511 176.600 -0.085 0.000 0.975 312 E CA 0.478 56.819 56.400 -0.099 0.000 0.813 312 E CB 0.092 29.745 29.700 -0.079 0.000 0.768 312 E HN 0.208 nan 8.360 nan 0.000 0.457 313 I N 0.882 121.407 120.570 -0.075 0.000 2.113 313 I HA -0.289 3.966 4.170 0.142 0.000 0.238 313 I C 2.513 178.591 176.117 -0.065 0.000 1.070 313 I CA 1.058 62.335 61.300 -0.038 0.000 1.332 313 I CB -0.554 37.450 38.000 0.007 0.000 1.044 313 I HN 0.107 nan 8.210 nan 0.000 0.402 314 A N 1.390 124.141 122.820 -0.116 0.000 1.884 314 A HA -0.242 4.164 4.320 0.142 0.000 0.219 314 A C 2.448 179.811 177.584 -0.369 0.000 1.197 314 A CA 2.540 54.377 52.037 -0.332 0.000 0.637 314 A CB -1.697 16.878 19.000 -0.708 0.000 0.827 314 A HN 0.511 nan 8.150 nan 0.000 0.450 315 G N -1.066 107.557 108.800 -0.295 0.000 2.421 315 G HA2 -0.218 3.827 3.960 0.142 0.000 0.216 315 G HA3 -0.218 3.827 3.960 0.142 0.000 0.216 315 G C 1.458 176.325 174.900 -0.055 0.000 1.171 315 G CA 1.357 46.373 45.100 -0.141 0.000 0.775 315 G HN 0.529 nan 8.290 nan 0.000 0.543 316 E N 0.128 120.299 120.200 -0.049 0.000 2.058 316 E HA -0.112 4.323 4.350 0.142 0.000 0.194 316 E C 2.767 179.370 176.600 0.004 0.000 0.997 316 E CA 1.040 57.430 56.400 -0.017 0.000 0.801 316 E CB -0.503 29.187 29.700 -0.018 0.000 0.746 316 E HN 0.210 nan 8.360 nan 0.000 0.450 317 V N 0.639 120.556 119.914 0.004 0.000 2.261 317 V HA -0.237 3.968 4.120 0.142 0.000 0.246 317 V C 2.551 178.690 176.094 0.075 0.000 1.047 317 V CA 1.996 64.320 62.300 0.040 0.000 1.015 317 V CB -0.547 31.307 31.823 0.052 0.000 0.642 317 V HN 0.260 nan 8.190 nan 0.000 0.446 318 R N 0.872 121.424 120.500 0.087 0.000 2.136 318 R HA -0.291 4.134 4.340 0.142 0.000 0.242 318 R C 2.367 178.737 176.300 0.118 0.000 1.131 318 R CA 2.622 58.812 56.100 0.150 0.000 0.937 318 R CB -0.313 30.094 30.300 0.179 0.000 0.863 318 R HN 0.724 nan 8.270 nan 0.000 0.435 319 K N -0.987 119.459 120.400 0.076 0.000 2.366 319 K HA 0.116 4.521 4.320 0.142 0.000 0.198 319 K C 1.823 178.454 176.600 0.053 0.000 1.044 319 K CA 1.091 57.416 56.287 0.063 0.000 0.973 319 K CB 0.015 32.541 32.500 0.044 0.000 0.767 319 K HN 0.101 nan 8.250 nan 0.000 0.475 320 A N 1.557 124.407 122.820 0.049 0.000 1.897 320 A HA -0.029 4.376 4.320 0.142 0.000 0.215 320 A C 2.063 179.675 177.584 0.046 0.000 1.181 320 A CA 0.975 53.036 52.037 0.039 0.000 0.620 320 A CB -0.336 18.682 19.000 0.031 0.000 0.821 320 A HN 0.193 nan 8.150 nan 0.000 0.443 321 I N 0.069 120.681 120.570 0.071 0.000 2.193 321 I HA -0.131 4.124 4.170 0.142 0.000 0.240 321 I C 2.981 179.147 176.117 0.082 0.000 1.084 321 I CA 1.001 62.348 61.300 0.077 0.000 1.365 321 I CB -1.662 36.416 38.000 0.131 0.000 1.064 321 I HN 0.332 nan 8.210 nan 0.000 0.410 322 A N 1.225 124.109 122.820 0.107 0.000 1.915 322 A HA -0.294 4.111 4.320 0.142 0.000 0.220 322 A C 2.474 180.096 177.584 0.063 0.000 1.198 322 A CA 3.089 55.184 52.037 0.097 0.000 0.647 322 A CB -1.218 17.839 19.000 0.094 0.000 0.825 322 A HN 0.577 nan 8.150 nan 0.000 0.456 323 S N -1.427 114.303 115.700 0.050 0.000 2.469 323 S HA 0.035 4.590 4.470 0.142 0.000 0.238 323 S C 0.887 175.502 174.600 0.025 0.000 0.998 323 S CA 0.930 59.150 58.200 0.034 0.000 0.957 323 S CB -0.495 62.722 63.200 0.028 0.000 0.764 323 S HN 0.552 nan 8.310 nan 0.000 0.514 324 M N 3.201 122.816 119.600 0.026 0.000 2.146 324 M HA 0.352 4.917 4.480 0.142 0.000 0.357 324 M C -2.757 173.546 176.300 0.004 0.000 1.261 324 M CA -2.484 52.822 55.300 0.010 0.000 1.106 324 M CB 1.136 33.737 32.600 0.003 0.000 1.612 324 M HN -0.070 nan 8.290 nan 0.000 0.470 325 P HA 0.096 nan 4.420 nan 0.000 0.275 325 P C 0.167 177.454 177.300 -0.022 0.000 1.228 325 P CA -0.172 62.924 63.100 -0.006 0.000 0.786 325 P CB 0.548 32.245 31.700 -0.005 0.000 0.927 326 L N 0.892 122.099 121.223 -0.027 0.000 2.131 326 L HA -0.173 4.252 4.340 0.142 0.000 0.210 326 L C 2.403 179.244 176.870 -0.048 0.000 1.092 326 L CA 1.412 56.222 54.840 -0.050 0.000 0.759 326 L CB -0.655 41.373 42.059 -0.052 0.000 0.903 326 L HN 0.345 nan 8.230 nan 0.000 0.435 327 R N 0.357 120.839 120.500 -0.031 0.000 2.075 327 R HA -0.110 4.315 4.340 0.142 0.000 0.232 327 R C 1.799 178.085 176.300 -0.024 0.000 1.126 327 R CA 1.041 57.126 56.100 -0.026 0.000 0.963 327 R CB -0.388 29.902 30.300 -0.016 0.000 0.858 327 R HN 0.257 nan 8.270 nan 0.000 0.435 328 E N -0.006 120.181 120.200 -0.021 0.000 2.476 328 E HA 0.072 4.507 4.350 0.142 0.000 0.191 328 E C 1.440 178.024 176.600 -0.026 0.000 1.064 328 E CA 0.219 56.608 56.400 -0.018 0.000 0.866 328 E CB 0.123 29.816 29.700 -0.012 0.000 0.952 328 E HN 0.136 nan 8.360 nan 0.000 0.492 329 R N -1.074 119.402 120.500 -0.039 0.000 2.195 329 R HA 0.156 4.582 4.340 0.142 0.000 0.197 329 R C 1.782 178.047 176.300 -0.058 0.000 0.990 329 R CA 0.361 56.428 56.100 -0.055 0.000 1.048 329 R CB 0.248 30.499 30.300 -0.082 0.000 0.997 329 R HN 0.072 nan 8.270 nan 0.000 0.502 330 V N 1.325 121.206 119.914 -0.055 0.000 3.406 330 V HA 0.027 4.232 4.120 0.142 0.000 0.263 330 V C -0.073 176.006 176.094 -0.024 0.000 1.172 330 V CA 0.687 62.958 62.300 -0.050 0.000 1.140 330 V CB -0.091 31.697 31.823 -0.058 0.000 0.784 330 V HN 0.007 nan 8.190 nan 0.000 0.467 331 K N 1.911 122.299 120.400 -0.020 0.000 2.382 331 K HA 0.177 4.582 4.320 0.142 0.000 0.275 331 K C -0.399 176.197 176.600 -0.007 0.000 1.009 331 K CA 0.281 56.562 56.287 -0.010 0.000 0.970 331 K CB 0.146 32.640 32.500 -0.009 0.000 0.934 331 K HN 0.381 nan 8.250 nan 0.000 0.479 332 D N 0.516 120.916 120.400 -0.000 0.000 2.304 332 D HA 0.081 4.807 4.640 0.142 0.000 0.250 332 D C 0.549 176.849 176.300 -0.001 0.000 1.107 332 D CA -0.251 53.750 54.000 0.002 0.000 0.885 332 D CB 0.968 41.772 40.800 0.008 0.000 1.192 332 D HN 0.257 nan 8.370 nan 0.000 0.436 333 V N -0.373 119.540 119.914 -0.002 0.000 3.427 333 V HA 0.678 4.883 4.120 0.142 0.000 0.305 333 V C 0.808 176.901 176.094 -0.003 0.000 1.412 333 V CA 0.476 62.773 62.300 -0.004 0.000 1.086 333 V CB -0.436 31.383 31.823 -0.007 0.000 0.964 333 V HN 0.741 nan 8.190 nan 0.000 0.439 334 G N 0.274 109.074 108.800 -0.001 0.000 2.260 334 G HA2 0.178 4.223 3.960 0.142 0.000 0.250 334 G HA3 0.178 4.223 3.960 0.142 0.000 0.250 334 G C -1.173 173.728 174.900 0.001 0.000 1.340 334 G CA -0.364 44.736 45.100 0.000 0.000 1.056 334 G HN 0.128 nan 8.290 nan 0.000 0.471 335 M N 1.997 121.597 119.600 0.000 0.000 2.018 335 M HA 0.449 5.014 4.480 0.142 0.000 0.311 335 M C 0.909 177.207 176.300 -0.004 0.000 0.928 335 M CA -0.338 54.963 55.300 0.002 0.000 0.911 335 M CB 0.426 33.029 32.600 0.005 0.000 1.447 335 M HN 1.115 nan 8.290 nan 0.000 0.407 336 G N 2.059 110.854 108.800 -0.009 0.000 2.732 336 G HA2 0.008 4.053 3.960 0.142 0.000 0.244 336 G HA3 0.008 4.053 3.960 0.142 0.000 0.244 336 G C 0.518 175.409 174.900 -0.015 0.000 1.226 336 G CA -0.291 44.796 45.100 -0.021 0.000 0.860 336 G HN 0.781 nan 8.290 nan 0.000 0.583 337 K N -0.209 120.177 120.400 -0.024 0.000 2.665 337 K HA -0.034 4.371 4.320 0.142 0.000 0.196 337 K C 0.742 177.346 176.600 0.006 0.000 1.021 337 K CA 1.013 57.294 56.287 -0.010 0.000 1.066 337 K CB 0.186 32.676 32.500 -0.017 0.000 0.849 337 K HN 0.611 nan 8.250 nan 0.000 0.500 338 D N -2.503 117.905 120.400 0.014 0.000 2.527 338 D HA 0.092 4.817 4.640 0.142 0.000 0.224 338 D C 0.954 177.281 176.300 0.046 0.000 1.217 338 D CA 0.533 54.562 54.000 0.050 0.000 0.819 338 D CB 0.546 41.406 40.800 0.100 0.000 1.061 338 D HN 0.166 nan 8.370 nan 0.000 0.515 339 G N 0.658 109.476 108.800 0.029 0.000 2.308 339 G HA2 -0.253 3.792 3.960 0.142 0.000 0.221 339 G HA3 -0.253 3.792 3.960 0.142 0.000 0.221 339 G C 0.515 175.430 174.900 0.025 0.000 1.032 339 G CA 0.298 45.414 45.100 0.026 0.000 0.623 339 G HN 0.824 nan 8.290 nan 0.000 0.506 340 T N 1.659 116.232 114.554 0.031 0.000 2.909 340 T HA 0.652 5.087 4.350 0.142 0.000 0.289 340 T C -1.645 173.068 174.700 0.022 0.000 1.005 340 T CA -0.847 61.271 62.100 0.030 0.000 1.084 340 T CB 2.155 71.048 68.868 0.042 0.000 0.975 340 T HN 0.159 nan 8.240 nan 0.000 0.509 341 P HA 0.285 nan 4.420 nan 0.000 0.278 341 P C -0.587 176.721 177.300 0.013 0.000 1.270 341 P CA -0.329 62.781 63.100 0.017 0.000 0.800 341 P CB 0.228 31.942 31.700 0.023 0.000 1.142 342 T N 0.221 114.779 114.554 0.007 0.000 3.011 342 T HA 0.260 4.695 4.350 0.142 0.000 0.303 342 T C -0.414 174.286 174.700 -0.001 0.000 0.997 342 T CA -0.873 61.226 62.100 -0.001 0.000 1.007 342 T CB 0.863 69.725 68.868 -0.010 0.000 1.017 342 T HN 0.158 nan 8.240 nan 0.000 0.443 343 K N 1.369 121.768 120.400 -0.002 0.000 2.107 343 K HA 0.577 4.982 4.320 0.142 0.000 0.251 343 K C 1.555 178.147 176.600 -0.014 0.000 1.012 343 K CA -0.503 55.779 56.287 -0.008 0.000 0.920 343 K CB 0.853 33.345 32.500 -0.014 0.000 1.033 343 K HN 0.587 nan 8.250 nan 0.000 0.478 344 A N 1.712 124.523 122.820 -0.016 0.000 1.859 344 A HA -0.264 4.141 4.320 0.142 0.000 0.217 344 A C 2.272 179.845 177.584 -0.018 0.000 1.198 344 A CA 2.751 54.779 52.037 -0.016 0.000 0.629 344 A CB -1.030 17.960 19.000 -0.016 0.000 0.830 344 A HN 0.844 nan 8.150 nan 0.000 0.446 345 A N -0.218 122.585 122.820 -0.028 0.000 1.940 345 A HA -0.319 4.086 4.320 0.142 0.000 0.221 345 A C 1.802 179.374 177.584 -0.020 0.000 1.190 345 A CA 2.312 54.329 52.037 -0.032 0.000 0.647 345 A CB -0.839 18.122 19.000 -0.065 0.000 0.821 345 A HN 0.555 nan 8.150 nan 0.000 0.457 346 D N -0.978 119.409 120.400 -0.021 0.000 2.087 346 D HA -0.157 4.568 4.640 0.142 0.000 0.192 346 D C 2.139 178.428 176.300 -0.018 0.000 0.993 346 D CA 1.636 55.626 54.000 -0.017 0.000 0.828 346 D CB -0.326 40.463 40.800 -0.018 0.000 0.968 346 D HN 0.326 nan 8.370 nan 0.000 0.448 347 R N 0.749 121.238 120.500 -0.017 0.000 2.103 347 R HA -0.116 4.309 4.340 0.142 0.000 0.234 347 R C 2.401 178.695 176.300 -0.011 0.000 1.132 347 R CA 0.962 57.052 56.100 -0.017 0.000 0.925 347 R CB -0.980 29.312 30.300 -0.014 0.000 0.842 347 R HN 0.022 nan 8.270 nan 0.000 0.430 348 V N 0.698 120.608 119.914 -0.007 0.000 2.317 348 V HA -0.332 3.873 4.120 0.142 0.000 0.251 348 V C 2.294 178.391 176.094 0.006 0.000 1.065 348 V CA 2.169 64.469 62.300 -0.000 0.000 1.049 348 V CB -0.956 30.869 31.823 0.003 0.000 0.651 348 V HN 0.583 nan 8.190 nan 0.000 0.450 349 A N -0.983 121.842 122.820 0.008 0.000 1.873 349 A HA -0.249 4.156 4.320 0.142 0.000 0.215 349 A C 2.318 179.907 177.584 0.008 0.000 1.186 349 A CA 1.866 53.915 52.037 0.020 0.000 0.616 349 A CB -0.485 18.532 19.000 0.029 0.000 0.823 349 A HN 0.606 nan 8.150 nan 0.000 0.442 350 E N -0.368 119.827 120.200 -0.008 0.000 2.072 350 E HA -0.210 4.225 4.350 0.142 0.000 0.191 350 E C 1.302 177.892 176.600 -0.016 0.000 0.985 350 E CA 1.175 57.562 56.400 -0.022 0.000 0.801 350 E CB -0.111 29.564 29.700 -0.042 0.000 0.750 350 E HN 0.508 nan 8.360 nan 0.000 0.452 351 D N 0.441 120.834 120.400 -0.012 0.000 2.087 351 D HA -0.179 4.546 4.640 0.142 0.000 0.192 351 D C 1.854 178.151 176.300 -0.004 0.000 0.993 351 D CA 1.621 55.615 54.000 -0.009 0.000 0.828 351 D CB -0.495 40.301 40.800 -0.007 0.000 0.968 351 D HN 0.273 nan 8.370 nan 0.000 0.448 352 A N 0.827 123.647 122.820 0.000 0.000 1.948 352 A HA -0.130 4.275 4.320 0.142 0.000 0.220 352 A C 2.270 179.855 177.584 0.002 0.000 1.177 352 A CA 2.581 54.620 52.037 0.002 0.000 0.636 352 A CB -0.671 18.334 19.000 0.007 0.000 0.815 352 A HN 0.270 nan 8.150 nan 0.000 0.449 353 A N -0.441 122.382 122.820 0.004 0.000 1.872 353 A HA 0.093 4.498 4.320 0.142 0.000 0.214 353 A C 2.151 179.738 177.584 0.005 0.000 1.187 353 A CA 1.206 53.248 52.037 0.007 0.000 0.614 353 A CB -0.523 18.483 19.000 0.009 0.000 0.826 353 A HN 0.441 nan 8.150 nan 0.000 0.442 354 L N -0.775 120.446 121.223 -0.004 0.000 2.012 354 L HA -0.242 4.183 4.340 0.142 0.000 0.210 354 L C 2.619 179.488 176.870 -0.001 0.000 1.073 354 L CA 2.081 56.919 54.840 -0.005 0.000 0.748 354 L CB -0.709 41.343 42.059 -0.013 0.000 0.891 354 L HN 0.531 nan 8.230 nan 0.000 0.431 355 E N 0.259 120.458 120.200 -0.002 0.000 2.219 355 E HA -0.241 4.194 4.350 0.142 0.000 0.198 355 E C 2.062 178.661 176.600 -0.002 0.000 0.998 355 E CA 1.286 57.684 56.400 -0.003 0.000 0.818 355 E CB 0.036 29.734 29.700 -0.004 0.000 0.741 355 E HN 0.482 nan 8.360 nan 0.000 0.477 356 I N -0.570 120.001 120.570 0.002 0.000 2.628 356 I HA -0.124 4.131 4.170 0.142 0.000 0.255 356 I C 1.974 178.101 176.117 0.017 0.000 1.119 356 I CA 0.219 61.521 61.300 0.003 0.000 1.448 356 I CB 0.050 38.049 38.000 -0.002 0.000 1.133 356 I HN 0.095 nan 8.210 nan 0.000 0.438 357 L N 1.189 122.430 121.223 0.030 0.000 2.191 357 L HA -0.174 4.251 4.340 0.142 0.000 0.212 357 L C 2.786 179.676 176.870 0.034 0.000 1.103 357 L CA 0.998 55.870 54.840 0.054 0.000 0.769 357 L CB -0.546 41.544 42.059 0.052 0.000 0.908 357 L HN 0.316 nan 8.230 nan 0.000 0.438 358 R N 1.105 121.614 120.500 0.015 0.000 2.105 358 R HA -0.224 4.201 4.340 0.142 0.000 0.239 358 R C 1.656 177.958 176.300 0.003 0.000 1.135 358 R CA 1.690 57.793 56.100 0.005 0.000 0.967 358 R CB -0.265 30.034 30.300 -0.001 0.000 0.861 358 R HN 0.262 nan 8.270 nan 0.000 0.442 359 K N 0.420 120.823 120.400 0.004 0.000 2.487 359 K HA 0.069 4.474 4.320 0.142 0.000 0.192 359 K C -0.319 176.283 176.600 0.003 0.000 1.027 359 K CA 0.224 56.510 56.287 -0.001 0.000 1.054 359 K CB 0.365 32.861 32.500 -0.006 0.000 0.824 359 K HN 0.207 nan 8.250 nan 0.000 0.510 360 E N 0.777 120.986 120.200 0.016 0.000 2.195 360 E HA 0.151 4.586 4.350 0.142 0.000 0.271 360 E C -0.551 176.062 176.600 0.022 0.000 0.923 360 E CA -0.865 55.551 56.400 0.025 0.000 0.790 360 E CB 1.435 31.171 29.700 0.059 0.000 1.155 360 E HN -0.205 nan 8.360 nan 0.000 0.402 361 R N 2.021 122.530 120.500 0.015 0.000 2.853 361 R HA 0.125 4.551 4.340 0.142 0.000 0.238 361 R C -0.791 175.511 176.300 0.002 0.000 1.538 361 R CA -0.187 55.912 56.100 -0.001 0.000 1.166 361 R CB -1.679 28.616 30.300 -0.008 0.000 1.201 361 R HN 0.335 nan 8.270 nan 0.000 0.606 362 V N -0.597 119.311 119.914 -0.011 0.000 2.888 362 V HA 0.620 4.825 4.120 0.142 0.000 0.309 362 V C -0.242 175.778 176.094 -0.122 0.000 1.114 362 V CA -0.963 61.320 62.300 -0.029 0.000 0.940 362 V CB 2.275 34.156 31.823 0.097 0.000 1.021 362 V HN 0.336 nan 8.190 nan 0.000 0.426 363 T N 3.005 117.374 114.554 -0.308 0.000 2.767 363 T HA 0.668 5.103 4.350 0.142 0.000 0.288 363 T C -0.109 174.543 174.700 -0.079 0.000 0.963 363 T CA -0.457 61.473 62.100 -0.284 0.000 1.019 363 T CB 1.317 69.859 68.868 -0.544 0.000 0.923 363 T HN 0.801 nan 8.240 nan 0.000 0.468 364 V N 3.476 123.389 119.914 -0.001 0.000 2.435 364 V HA 0.546 4.752 4.120 0.142 0.000 0.290 364 V C 0.088 176.222 176.094 0.066 0.000 1.030 364 V CA -0.970 61.352 62.300 0.037 0.000 0.881 364 V CB 1.590 33.406 31.823 -0.012 0.000 0.983 364 V HN 0.727 nan 8.190 nan 0.000 0.445 365 V N 4.921 124.891 119.914 0.093 0.000 2.398 365 V HA 0.891 5.096 4.120 0.142 0.000 0.286 365 V C -0.057 176.010 176.094 -0.046 0.000 1.026 365 V CA 0.499 62.839 62.300 0.066 0.000 0.868 365 V CB 1.693 33.608 31.823 0.155 0.000 0.982 365 V HN 1.175 nan 8.190 nan 0.000 0.443 366 T N 1.930 116.399 114.554 -0.142 0.000 2.923 366 T HA 0.358 4.793 4.350 0.142 0.000 0.311 366 T C 0.631 175.036 174.700 -0.492 0.000 1.183 366 T CA 0.211 62.109 62.100 -0.335 0.000 1.020 366 T CB 1.860 70.603 68.868 -0.208 0.000 1.165 366 T HN 0.819 nan 8.240 nan 0.000 0.482 367 E N 0.782 120.476 120.200 -0.843 0.000 2.035 367 E HA -0.223 4.212 4.350 0.142 0.000 0.204 367 E C 1.343 177.776 176.600 -0.278 0.000 1.025 367 E CA 2.150 58.129 56.400 -0.702 0.000 0.835 367 E CB 0.063 29.436 29.700 -0.545 0.000 0.764 367 E HN 0.715 nan 8.360 nan 0.000 0.457 368 E N -0.409 119.674 120.200 -0.196 0.000 2.347 368 E HA -0.075 4.360 4.350 0.142 0.000 0.196 368 E C 0.933 177.486 176.600 -0.078 0.000 1.008 368 E CA 1.003 57.341 56.400 -0.105 0.000 0.852 368 E CB 0.410 30.061 29.700 -0.081 0.000 0.783 368 E HN 0.231 nan 8.360 nan 0.000 0.505 369 S N -1.326 114.321 115.700 -0.088 0.000 2.607 369 S HA 0.430 4.986 4.470 0.142 0.000 0.196 369 S C 0.922 175.496 174.600 -0.042 0.000 0.911 369 S CA 0.051 58.221 58.200 -0.051 0.000 1.133 369 S CB -0.111 63.065 63.200 -0.041 0.000 1.612 369 S HN 0.235 nan 8.310 nan 0.000 0.437 370 G N 2.380 111.156 108.800 -0.041 0.000 2.667 370 G HA2 -0.346 3.699 3.960 0.142 0.000 0.379 370 G HA3 -0.346 3.699 3.960 0.142 0.000 0.379 370 G C 0.449 175.352 174.900 0.006 0.000 1.236 370 G CA 1.184 46.279 45.100 -0.009 0.000 0.946 370 G HN 1.855 nan 8.290 nan 0.000 0.573 371 V N -1.150 118.784 119.914 0.033 0.000 2.834 371 V HA 0.782 4.987 4.120 0.142 0.000 0.301 371 V C 0.459 176.566 176.094 0.022 0.000 1.066 371 V CA -0.387 61.943 62.300 0.049 0.000 1.052 371 V CB 1.199 33.066 31.823 0.073 0.000 1.021 371 V HN 0.849 nan 8.190 nan 0.000 0.480 372 L N 2.310 123.543 121.223 0.017 0.000 2.643 372 L HA 0.753 5.178 4.340 0.142 0.000 0.256 372 L C 0.096 176.956 176.870 -0.018 0.000 0.931 372 L CA 0.261 55.099 54.840 -0.002 0.000 0.895 372 L CB 2.034 44.087 42.059 -0.010 0.000 1.430 372 L HN 1.395 nan 8.230 nan 0.000 0.419 373 G N 1.673 110.456 108.800 -0.028 0.000 2.566 373 G HA2 -0.025 4.020 3.960 0.142 0.000 0.599 373 G HA3 -0.025 4.020 3.960 0.142 0.000 0.599 373 G C -0.203 174.652 174.900 -0.075 0.000 1.292 373 G CA 0.363 45.431 45.100 -0.053 0.000 0.922 373 G HN 1.072 nan 8.290 nan 0.000 0.514 374 E N -1.650 118.484 120.200 -0.109 0.000 2.624 374 E HA 0.272 4.707 4.350 0.142 0.000 0.192 374 E C 1.316 177.820 176.600 -0.161 0.000 0.961 374 E CA 0.883 57.217 56.400 -0.110 0.000 1.632 374 E CB -0.315 29.353 29.700 -0.054 0.000 2.082 374 E HN 1.833 nan 8.360 nan 0.000 1.040 375 G N 1.490 110.198 108.800 -0.153 0.000 3.014 375 G HA2 -0.144 3.901 3.960 0.142 0.000 0.239 375 G HA3 -0.144 3.901 3.960 0.142 0.000 0.239 375 G C 0.019 174.813 174.900 -0.177 0.000 1.249 375 G CA 0.626 45.651 45.100 -0.126 0.000 0.867 375 G HN 0.203 nan 8.290 nan 0.000 0.607 376 D N -0.875 119.490 120.400 -0.058 0.000 2.336 376 D HA 0.174 4.899 4.640 0.142 0.000 0.228 376 D C 0.600 176.978 176.300 0.130 0.000 1.120 376 D CA 0.256 54.273 54.000 0.028 0.000 0.839 376 D CB 0.312 41.140 40.800 0.046 0.000 0.932 376 D HN 0.281 nan 8.370 nan 0.000 0.509 377 V N -0.988 118.954 119.914 0.047 0.000 2.531 377 V HA 0.537 4.742 4.120 0.142 0.000 0.301 377 V C -0.412 175.725 176.094 0.072 0.000 1.034 377 V CA -1.142 61.303 62.300 0.241 0.000 0.865 377 V CB 1.175 33.206 31.823 0.347 0.000 0.995 377 V HN -0.200 nan 8.190 nan 0.000 0.424 378 F N 2.352 122.391 119.950 0.150 0.000 2.425 378 F HA 0.784 5.396 4.527 0.141 0.000 0.331 378 F C 0.121 176.087 175.800 0.275 0.000 1.085 378 F CA -0.905 57.188 58.000 0.154 0.000 1.028 378 F CB 2.297 41.263 39.000 -0.056 0.000 1.177 378 F HN 0.320 nan 8.300 nan 0.000 0.487 379 V N 2.401 122.534 119.914 0.365 0.000 2.409 379 V HA 0.515 4.720 4.120 0.142 0.000 0.290 379 V C -0.318 175.738 176.094 -0.062 0.000 1.017 379 V CA -1.092 61.205 62.300 -0.006 0.000 0.841 379 V CB 1.379 33.009 31.823 -0.321 0.000 1.003 379 V HN 0.871 nan 8.190 nan 0.000 0.426 380 A N 5.908 128.468 122.820 -0.434 0.000 2.539 380 A HA 0.674 5.079 4.320 0.142 0.000 0.306 380 A C -0.616 176.787 177.584 -0.301 0.000 1.392 380 A CA -0.005 51.679 52.037 -0.588 0.000 1.060 380 A CB -0.151 18.155 19.000 -1.155 0.000 1.134 380 A HN 0.879 nan 8.150 nan 0.000 0.542 381 L N 1.854 122.975 121.223 -0.171 0.000 2.346 381 L HA 0.756 5.181 4.340 0.142 0.000 0.274 381 L C -1.108 175.718 176.870 -0.073 0.000 1.007 381 L CA -0.315 54.453 54.840 -0.120 0.000 0.818 381 L CB 2.103 44.091 42.059 -0.118 0.000 1.284 381 L HN 0.461 nan 8.230 nan 0.000 0.424 382 D N 5.212 125.596 120.400 -0.026 0.000 2.473 382 D HA 0.391 5.117 4.640 0.142 0.000 0.253 382 D C -2.168 174.140 176.300 0.013 0.000 1.233 382 D CA -1.858 52.137 54.000 -0.008 0.000 0.908 382 D CB 2.396 43.241 40.800 0.074 0.000 1.170 382 D HN 0.303 nan 8.370 nan 0.000 0.558 383 P HA -0.066 nan 4.420 nan 0.000 0.215 383 P C 0.507 177.847 177.300 0.067 0.000 1.153 383 P CA 0.479 63.595 63.100 0.027 0.000 0.853 383 P CB 0.786 32.487 31.700 0.002 0.000 0.788 384 L N -0.100 121.157 121.223 0.056 0.000 2.489 384 L HA 0.432 4.857 4.340 0.142 0.000 0.257 384 L C -1.316 175.605 176.870 0.085 0.000 1.215 384 L CA -0.948 53.946 54.840 0.090 0.000 0.915 384 L CB 0.550 42.647 42.059 0.064 0.000 1.146 384 L HN -0.342 nan 8.230 nan 0.000 0.494 385 D N 3.133 123.587 120.400 0.091 0.000 2.338 385 D HA 0.560 5.285 4.640 0.142 0.000 0.255 385 D C 1.040 177.407 176.300 0.112 0.000 1.237 385 D CA 1.485 55.532 54.000 0.079 0.000 0.883 385 D CB 0.693 41.513 40.800 0.034 0.000 1.087 385 D HN 0.830 nan 8.370 nan 0.000 0.485 386 G N 2.578 111.451 108.800 0.123 0.000 2.245 386 G HA2 -0.222 3.823 3.960 0.142 0.000 0.130 386 G HA3 -0.222 3.823 3.960 0.142 0.000 0.130 386 G C 1.127 176.118 174.900 0.152 0.000 1.040 386 G CA 0.113 45.319 45.100 0.177 0.000 0.713 386 G HN 0.514 nan 8.290 nan 0.000 0.488 387 T N 0.076 114.692 114.554 0.104 0.000 2.881 387 T HA -0.057 4.378 4.350 0.142 0.000 0.270 387 T C 1.891 176.618 174.700 0.044 0.000 1.068 387 T CA 1.734 63.851 62.100 0.029 0.000 1.131 387 T CB -0.178 68.713 68.868 0.039 0.000 0.871 387 T HN 0.533 nan 8.240 nan 0.000 0.479 388 F N 2.850 122.806 119.950 0.010 0.000 2.102 388 F HA -0.128 4.484 4.527 0.142 0.000 0.298 388 F C 2.080 177.887 175.800 0.011 0.000 1.105 388 F CA 1.162 59.173 58.000 0.018 0.000 1.239 388 F CB -0.318 38.715 39.000 0.055 0.000 0.991 388 F HN 0.072 nan 8.300 nan 0.000 0.474 389 N N 1.046 119.832 118.700 0.143 0.000 2.058 389 N HA -0.190 4.635 4.740 0.142 0.000 0.191 389 N C 2.085 177.518 175.510 -0.128 0.000 1.037 389 N CA 1.646 54.741 53.050 0.076 0.000 0.848 389 N CB -1.151 37.510 38.487 0.290 0.000 1.021 389 N HN 0.407 nan 8.380 nan 0.000 0.422 390 A N 0.653 123.246 122.820 -0.378 0.000 1.948 390 A HA -0.179 4.226 4.320 0.142 0.000 0.220 390 A C 2.257 179.567 177.584 -0.457 0.000 1.177 390 A CA 2.467 53.935 52.037 -0.947 0.000 0.636 390 A CB -1.157 17.056 19.000 -1.311 0.000 0.815 390 A HN 0.568 nan 8.150 nan 0.000 0.449 391 T N -4.392 109.963 114.554 -0.333 0.000 3.113 391 T HA 0.108 4.543 4.350 0.142 0.000 0.256 391 T C 1.582 176.128 174.700 -0.258 0.000 1.131 391 T CA 0.559 62.505 62.100 -0.257 0.000 1.074 391 T CB -0.008 68.729 68.868 -0.218 0.000 0.944 391 T HN 0.276 nan 8.240 nan 0.000 0.516 392 R N 0.364 120.688 120.500 -0.293 0.000 2.282 392 R HA 0.375 4.800 4.340 0.142 0.000 0.195 392 R C 1.983 178.225 176.300 -0.097 0.000 0.909 392 R CA 0.593 56.545 56.100 -0.246 0.000 1.039 392 R CB -0.180 29.906 30.300 -0.358 0.000 1.015 392 R HN 0.592 nan 8.270 nan 0.000 0.513 393 G N 0.930 109.699 108.800 -0.051 0.000 2.175 393 G HA2 -0.214 3.831 3.960 0.142 0.000 0.244 393 G HA3 -0.214 3.831 3.960 0.142 0.000 0.244 393 G C 0.257 175.223 174.900 0.110 0.000 0.982 393 G CA -0.058 45.065 45.100 0.038 0.000 0.641 393 G HN 0.191 nan 8.290 nan 0.000 0.527 394 I N 2.175 122.815 120.570 0.117 0.000 2.517 394 I HA 0.179 4.434 4.170 0.142 0.000 0.285 394 I C -1.450 174.844 176.117 0.294 0.000 1.106 394 I CA -1.391 60.019 61.300 0.183 0.000 1.402 394 I CB 0.931 39.044 38.000 0.188 0.000 1.399 394 I HN -0.061 nan 8.210 nan 0.000 0.535 395 P HA 0.134 nan 4.420 nan 0.000 0.228 395 P C -0.218 177.096 177.300 0.025 0.000 1.764 395 P CA 0.088 63.252 63.100 0.106 0.000 0.929 395 P CB 0.038 31.769 31.700 0.053 0.000 1.675 396 V N 2.030 122.037 119.914 0.155 0.000 2.383 396 V HA 0.293 4.498 4.120 0.142 0.000 0.261 396 V C -0.890 175.305 176.094 0.169 0.000 0.987 396 V CA -0.609 61.752 62.300 0.101 0.000 0.853 396 V CB -0.326 31.616 31.823 0.198 0.000 1.095 396 V HN 0.212 nan 8.190 nan 0.000 0.461 397 Y N 0.127 120.454 120.300 0.046 0.000 2.479 397 Y HA 0.887 5.527 4.550 0.150 0.000 0.338 397 Y C -0.391 175.527 175.900 0.030 0.000 1.055 397 Y CA -0.890 57.234 58.100 0.039 0.000 1.023 397 Y CB 1.532 40.027 38.460 0.058 0.000 1.287 397 Y HN 0.127 nan 8.280 nan 0.000 0.447 398 S N 1.286 117.063 115.700 0.127 0.000 2.671 398 S HA 0.770 5.325 4.470 0.142 0.000 0.299 398 S C -1.053 173.628 174.600 0.135 0.000 1.116 398 S CA -0.986 57.260 58.200 0.076 0.000 0.912 398 S CB 2.069 65.249 63.200 -0.034 0.000 1.130 398 S HN 0.578 nan 8.310 nan 0.000 0.501 399 V N 1.555 121.567 119.914 0.163 0.000 2.427 399 V HA 0.671 4.876 4.120 0.142 0.000 0.286 399 V C 0.031 176.202 176.094 0.128 0.000 1.034 399 V CA -0.420 61.977 62.300 0.161 0.000 0.893 399 V CB 1.359 33.307 31.823 0.209 0.000 0.982 399 V HN 0.775 nan 8.190 nan 0.000 0.452 400 S N 4.659 120.410 115.700 0.086 0.000 2.500 400 S HA 0.879 5.435 4.470 0.142 0.000 0.301 400 S C -1.038 173.588 174.600 0.043 0.000 1.092 400 S CA -0.463 57.770 58.200 0.055 0.000 1.030 400 S CB 0.865 64.064 63.200 -0.003 0.000 1.031 400 S HN 0.574 nan 8.310 nan 0.000 0.483 401 L N 3.201 124.463 121.223 0.064 0.000 2.455 401 L HA 0.647 5.072 4.340 0.142 0.000 0.264 401 L C -1.028 175.808 176.870 -0.057 0.000 0.968 401 L CA -0.553 54.272 54.840 -0.026 0.000 0.827 401 L CB 2.146 44.272 42.059 0.111 0.000 1.317 401 L HN 0.732 nan 8.230 nan 0.000 0.407 402 C N 3.008 122.150 119.300 -0.265 0.000 2.535 402 C HA 0.703 5.249 4.460 0.142 0.000 0.319 402 C C -1.084 173.731 174.990 -0.293 0.000 1.171 402 C CA -0.677 58.237 59.018 -0.174 0.000 1.394 402 C CB 0.588 28.234 27.740 -0.156 0.000 1.990 402 C HN 0.613 nan 8.230 nan 0.000 0.466 403 F N 3.966 123.828 119.950 -0.146 0.000 2.444 403 F HA 0.638 5.247 4.527 0.137 0.000 0.342 403 F C 0.558 176.151 175.800 -0.346 0.000 1.121 403 F CA 0.067 57.907 58.000 -0.267 0.000 0.997 403 F CB 1.920 40.517 39.000 -0.672 0.000 1.130 403 F HN 0.598 nan 8.300 nan 0.000 0.454 404 S N 2.498 118.316 115.700 0.197 0.000 2.549 404 S HA 0.446 5.001 4.470 0.142 0.000 0.280 404 S C 0.144 174.879 174.600 0.225 0.000 1.109 404 S CA -0.561 57.672 58.200 0.055 0.000 0.905 404 S CB 0.757 63.811 63.200 -0.244 0.000 1.081 404 S HN 0.449 nan 8.310 nan 0.000 0.477 405 Y N 2.249 122.708 120.300 0.266 0.000 2.153 405 Y HA 0.095 4.730 4.550 0.142 0.000 0.289 405 Y C 2.081 178.099 175.900 0.196 0.000 1.127 405 Y CA 0.973 59.186 58.100 0.189 0.000 1.131 405 Y CB -1.100 37.400 38.460 0.066 0.000 0.995 405 Y HN 0.742 nan 8.280 nan 0.000 0.505 406 S N -0.620 115.154 115.700 0.124 0.000 2.623 406 S HA 0.101 4.656 4.470 0.142 0.000 0.278 406 S C 1.068 175.189 174.600 -0.798 0.000 1.148 406 S CA -0.207 57.911 58.200 -0.137 0.000 1.028 406 S CB 0.657 63.778 63.200 -0.132 0.000 1.145 406 S HN 0.181 nan 8.310 nan 0.000 0.523 407 D N 0.279 120.107 120.400 -0.953 0.000 2.269 407 D HA 0.141 4.866 4.640 0.142 0.000 0.208 407 D C -0.064 175.763 176.300 -0.789 0.000 0.963 407 D CA 0.946 54.262 54.000 -1.139 0.000 0.864 407 D CB -0.050 40.382 40.800 -0.614 0.000 0.936 407 D HN 0.483 nan 8.370 nan 0.000 0.505 408 K N -0.378 119.676 120.400 -0.577 0.000 2.267 408 K HA 0.299 4.704 4.320 0.142 0.000 0.246 408 K C 0.811 177.234 176.600 -0.294 0.000 0.954 408 K CA -0.731 55.358 56.287 -0.330 0.000 0.824 408 K CB 2.387 34.789 32.500 -0.163 0.000 1.167 408 K HN -0.222 nan 8.250 nan 0.000 0.431 409 L N 2.182 123.391 121.223 -0.022 0.000 2.051 409 L HA -0.308 4.117 4.340 0.142 0.000 0.214 409 L C 2.409 179.274 176.870 -0.008 0.000 1.076 409 L CA 1.899 56.803 54.840 0.106 0.000 0.758 409 L CB -0.236 41.907 42.059 0.140 0.000 0.890 409 L HN 0.748 nan 8.230 nan 0.000 0.433 410 K N -0.291 120.099 120.400 -0.016 0.000 2.173 410 K HA -0.213 4.192 4.320 0.142 0.000 0.207 410 K C 0.285 176.876 176.600 -0.015 0.000 1.046 410 K CA 1.994 58.282 56.287 0.001 0.000 0.929 410 K CB -0.249 32.253 32.500 0.002 0.000 0.720 410 K HN 0.438 nan 8.250 nan 0.000 0.453 411 D N 1.124 121.483 120.400 -0.069 0.000 2.895 411 D HA 0.178 4.903 4.640 0.142 0.000 0.258 411 D C -0.756 175.425 176.300 -0.197 0.000 1.311 411 D CA -0.033 53.931 54.000 -0.059 0.000 0.843 411 D CB 0.919 41.730 40.800 0.019 0.000 1.055 411 D HN 0.333 nan 8.370 nan 0.000 0.486 412 A N 0.617 123.309 122.820 -0.214 0.000 2.305 412 A HA 0.530 4.935 4.320 0.142 0.000 0.322 412 A C 0.169 177.481 177.584 -0.454 0.000 1.187 412 A CA -0.766 51.076 52.037 -0.324 0.000 0.825 412 A CB 0.285 19.077 19.000 -0.346 0.000 1.164 412 A HN 0.287 nan 8.150 nan 0.000 0.498 413 F N -0.241 119.435 119.950 -0.457 0.000 2.728 413 F HA 0.641 5.254 4.527 0.144 0.000 0.314 413 F C -0.329 175.583 175.800 0.187 0.000 1.094 413 F CA -0.731 57.160 58.000 -0.180 0.000 1.217 413 F CB 0.310 39.248 39.000 -0.104 0.000 1.056 413 F HN 0.353 nan 8.300 nan 0.000 0.577 414 F N 1.057 120.692 119.950 -0.525 0.000 2.615 414 F HA 0.716 5.325 4.527 0.136 0.000 0.312 414 F C -0.466 175.447 175.800 0.188 0.000 1.119 414 F CA -1.059 56.949 58.000 0.013 0.000 0.979 414 F CB 1.930 40.806 39.000 -0.206 0.000 1.266 414 F HN 0.040 nan 8.300 nan 0.000 0.444 415 G N 3.461 112.256 108.800 -0.008 0.000 2.566 415 G HA2 0.543 4.588 3.960 0.142 0.000 0.311 415 G HA3 0.543 4.588 3.960 0.142 0.000 0.311 415 G C -2.671 172.181 174.900 -0.079 0.000 1.322 415 G CA -0.699 44.458 45.100 0.096 0.000 0.969 415 G HN 0.709 nan 8.290 nan 0.000 0.490 416 Y N 2.231 122.503 120.300 -0.048 0.000 2.287 416 Y HA 0.474 5.100 4.550 0.127 0.000 0.321 416 Y C -1.389 174.580 175.900 0.115 0.000 1.173 416 Y CA -0.723 57.410 58.100 0.056 0.000 1.124 416 Y CB 1.670 40.205 38.460 0.125 0.000 1.201 416 Y HN 0.502 nan 8.280 nan 0.000 0.421 417 V N 6.962 126.762 119.914 -0.190 0.000 2.487 417 V HA 0.349 4.554 4.120 0.142 0.000 0.298 417 V C -1.346 174.663 176.094 -0.142 0.000 1.028 417 V CA -0.867 61.355 62.300 -0.130 0.000 0.860 417 V CB 1.646 33.369 31.823 -0.167 0.000 0.991 417 V HN 0.662 nan 8.190 nan 0.000 0.427 418 Y N 4.493 124.681 120.300 -0.188 0.000 2.326 418 Y HA 0.465 5.029 4.550 0.023 0.000 0.331 418 Y C 0.266 176.144 175.900 -0.037 0.000 0.962 418 Y CA -0.640 57.392 58.100 -0.114 0.000 1.167 418 Y CB 1.279 39.717 38.460 -0.036 0.000 1.148 418 Y HN 0.694 nan 8.280 nan 0.000 0.463 419 N N 6.496 124.994 118.700 -0.337 0.000 2.416 419 N HA 0.048 4.873 4.740 0.142 0.000 0.265 419 N C 0.366 175.610 175.510 -0.444 0.000 1.195 419 N CA 0.469 53.328 53.050 -0.318 0.000 0.943 419 N CB 0.716 39.065 38.487 -0.230 0.000 1.115 419 N HN 0.991 nan 8.380 nan 0.000 0.481 420 L N 2.648 123.721 121.223 -0.250 0.000 2.610 420 L HA 0.029 4.454 4.340 0.142 0.000 0.232 420 L C 1.914 178.642 176.870 -0.236 0.000 1.149 420 L CA 0.247 55.053 54.840 -0.057 0.000 0.872 420 L CB -0.135 42.030 42.059 0.176 0.000 0.992 420 L HN 0.550 nan 8.230 nan 0.000 0.447 421 A N 0.240 122.760 122.820 -0.501 0.000 1.871 421 A HA -0.090 4.315 4.320 0.142 0.000 0.211 421 A C 2.392 179.877 177.584 -0.165 0.000 1.207 421 A CA 1.518 53.356 52.037 -0.332 0.000 0.620 421 A CB -0.625 18.136 19.000 -0.398 0.000 0.860 421 A HN 0.384 nan 8.150 nan 0.000 0.450 422 T N -4.257 110.177 114.554 -0.201 0.000 3.035 422 T HA 0.379 4.814 4.350 0.142 0.000 0.259 422 T C 1.429 176.024 174.700 -0.174 0.000 1.078 422 T CA 1.263 63.275 62.100 -0.147 0.000 1.132 422 T CB -0.013 68.776 68.868 -0.133 0.000 0.900 422 T HN 1.762 nan 8.240 nan 0.000 0.480 423 G N 1.633 110.237 108.800 -0.328 0.000 2.132 423 G HA2 -0.168 3.877 3.960 0.142 0.000 0.228 423 G HA3 -0.168 3.877 3.960 0.142 0.000 0.228 423 G C -0.485 174.093 174.900 -0.536 0.000 1.000 423 G CA -0.104 44.727 45.100 -0.448 0.000 0.693 423 G HN 0.579 nan 8.290 nan 0.000 0.515 424 D N 0.769 120.871 120.400 -0.497 0.000 2.348 424 D HA 0.299 5.024 4.640 0.142 0.000 0.253 424 D C 0.333 176.406 176.300 -0.379 0.000 1.161 424 D CA 0.354 54.152 54.000 -0.336 0.000 0.876 424 D CB 1.269 41.964 40.800 -0.175 0.000 1.160 424 D HN 0.533 nan 8.370 nan 0.000 0.459 425 E N 2.736 122.785 120.200 -0.253 0.000 2.156 425 E HA 0.215 4.650 4.350 0.142 0.000 0.279 425 E C -1.344 175.103 176.600 -0.255 0.000 0.965 425 E CA -0.633 55.698 56.400 -0.115 0.000 0.789 425 E CB 0.790 30.579 29.700 0.149 0.000 1.098 425 E HN 0.323 nan 8.360 nan 0.000 0.397 426 Y N 3.928 124.112 120.300 -0.193 0.000 2.341 426 Y HA 0.368 5.003 4.550 0.141 0.000 0.338 426 Y C -0.601 175.245 175.900 -0.089 0.000 0.965 426 Y CA -0.539 57.477 58.100 -0.141 0.000 1.108 426 Y CB 1.320 39.671 38.460 -0.182 0.000 1.180 426 Y HN 0.486 nan 8.280 nan 0.000 0.458 427 Y N 0.621 120.949 120.300 0.045 0.000 2.689 427 Y HA 0.943 5.575 4.550 0.138 0.000 0.333 427 Y C -1.845 174.050 175.900 -0.008 0.000 1.208 427 Y CA -1.622 56.481 58.100 0.005 0.000 1.055 427 Y CB 1.173 39.759 38.460 0.209 0.000 1.304 427 Y HN 0.678 nan 8.280 nan 0.000 0.455 428 A N 1.958 124.754 122.820 -0.041 0.000 2.589 428 A HA 0.721 5.126 4.320 0.142 0.000 0.296 428 A C -1.961 175.750 177.584 0.212 0.000 1.062 428 A CA -0.014 51.987 52.037 -0.060 0.000 0.686 428 A CB 1.535 20.364 19.000 -0.285 0.000 1.282 428 A HN 1.154 nan 8.150 nan 0.000 0.404 429 D N -0.648 120.001 120.400 0.416 0.000 2.921 429 D HA 0.443 5.168 4.640 0.142 0.000 0.329 429 D C 1.049 177.593 176.300 0.407 0.000 1.293 429 D CA 0.321 54.710 54.000 0.647 0.000 0.964 429 D CB -0.148 41.176 40.800 0.873 0.000 1.435 429 D HN 0.552 nan 8.370 nan 0.000 0.548 430 S N -0.440 115.505 115.700 0.407 0.000 2.402 430 S HA -0.275 4.280 4.470 0.142 0.000 0.233 430 S C 1.933 176.655 174.600 0.204 0.000 1.030 430 S CA 1.871 60.237 58.200 0.277 0.000 1.003 430 S CB -1.046 62.306 63.200 0.253 0.000 0.813 430 S HN 0.663 nan 8.310 nan 0.000 0.477 431 S N 1.772 117.624 115.700 0.254 0.000 2.355 431 S HA 0.370 4.925 4.470 0.142 0.000 0.222 431 S C 1.106 175.810 174.600 0.173 0.000 1.031 431 S CA 0.919 59.264 58.200 0.241 0.000 0.993 431 S CB -0.773 62.624 63.200 0.329 0.000 0.859 431 S HN 1.298 nan 8.310 nan 0.000 0.453 432 G N -0.192 108.680 108.800 0.120 0.000 2.351 432 G HA2 0.490 4.535 3.960 0.142 0.000 0.279 432 G HA3 0.490 4.535 3.960 0.142 0.000 0.279 432 G C -1.486 173.134 174.900 -0.466 0.000 1.297 432 G CA -0.413 44.552 45.100 -0.226 0.000 0.886 432 G HN 1.024 nan 8.290 nan 0.000 0.493 433 A N -0.434 121.933 122.820 -0.756 0.000 2.287 433 A HA 0.874 5.279 4.320 0.142 0.000 0.317 433 A C -1.328 175.707 177.584 -0.916 0.000 1.220 433 A CA -0.438 51.205 52.037 -0.657 0.000 0.835 433 A CB 0.512 19.266 19.000 -0.410 0.000 1.180 433 A HN 1.020 nan 8.150 nan 0.000 0.500 434 Y N 0.523 120.574 120.300 -0.414 0.000 2.545 434 Y HA 0.695 5.330 4.550 0.141 0.000 0.348 434 Y C 0.323 176.034 175.900 -0.314 0.000 1.002 434 Y CA -0.909 56.975 58.100 -0.359 0.000 1.039 434 Y CB 1.866 40.065 38.460 -0.436 0.000 1.271 434 Y HN 0.677 nan 8.280 nan 0.000 0.467 435 R N 2.503 122.911 120.500 -0.155 0.000 2.422 435 R HA 0.304 4.729 4.340 0.142 0.000 0.307 435 R C -0.908 175.251 176.300 -0.234 0.000 1.004 435 R CA -0.379 55.472 56.100 -0.414 0.000 0.882 435 R CB 0.149 30.107 30.300 -0.570 0.000 1.164 435 R HN 0.961 nan 8.270 nan 0.000 0.489 436 N N 2.999 121.597 118.700 -0.170 0.000 2.747 436 N HA -0.218 4.607 4.740 0.142 0.000 0.249 436 N C 0.694 176.201 175.510 -0.005 0.000 1.107 436 N CA 1.703 54.711 53.050 -0.070 0.000 0.707 436 N CB -1.150 37.270 38.487 -0.111 0.000 1.054 436 N HN 1.085 nan 8.380 nan 0.000 0.555 437 G N -0.220 108.607 108.800 0.045 0.000 3.206 437 G HA2 -0.389 3.656 3.960 0.142 0.000 0.217 437 G HA3 -0.389 3.656 3.960 0.142 0.000 0.217 437 G C -0.123 174.838 174.900 0.103 0.000 1.350 437 G CA 0.504 45.630 45.100 0.042 0.000 0.836 437 G HN 0.769 nan 8.290 nan 0.000 0.548 438 E N 2.444 122.686 120.200 0.069 0.000 2.502 438 E HA 0.224 4.659 4.350 0.142 0.000 0.261 438 E C 1.057 177.737 176.600 0.133 0.000 0.974 438 E CA 0.026 56.475 56.400 0.082 0.000 0.936 438 E CB 0.252 29.957 29.700 0.008 0.000 0.926 438 E HN 0.717 nan 8.360 nan 0.000 0.459 439 R N 5.667 126.246 120.500 0.132 0.000 2.489 439 R HA 0.164 4.589 4.340 0.142 0.000 0.287 439 R C 0.258 176.451 176.300 -0.180 0.000 1.053 439 R CA -0.231 55.803 56.100 -0.110 0.000 1.036 439 R CB 0.284 30.522 30.300 -0.104 0.000 0.966 439 R HN 0.627 nan 8.270 nan 0.000 0.432 440 I N -0.122 120.274 120.570 -0.291 0.000 3.100 440 I HA 0.567 4.822 4.170 0.142 0.000 0.312 440 I C -1.235 174.748 176.117 -0.224 0.000 1.063 440 I CA -1.102 60.075 61.300 -0.205 0.000 1.031 440 I CB 2.277 40.179 38.000 -0.164 0.000 1.243 440 I HN 0.987 nan 8.210 nan 0.000 0.483 441 E N 2.228 122.315 120.200 -0.188 0.000 2.388 441 E HA 0.348 4.783 4.350 0.142 0.000 0.282 441 E C -0.809 175.659 176.600 -0.221 0.000 1.026 441 E CA -1.020 55.259 56.400 -0.201 0.000 0.820 441 E CB 1.737 31.339 29.700 -0.163 0.000 1.226 441 E HN 0.668 nan 8.360 nan 0.000 0.432 442 V N 0.213 119.947 119.914 -0.300 0.000 3.524 442 V HA 0.198 4.403 4.120 0.142 0.000 0.303 442 V C 0.650 176.615 176.094 -0.215 0.000 1.130 442 V CA 0.196 62.254 62.300 -0.403 0.000 1.225 442 V CB 0.576 32.059 31.823 -0.567 0.000 1.056 442 V HN 0.850 nan 8.190 nan 0.000 0.495 443 S N 0.823 116.423 115.700 -0.167 0.000 2.652 443 S HA 0.375 4.930 4.470 0.142 0.000 0.270 443 S C 0.035 174.613 174.600 -0.036 0.000 1.243 443 S CA -0.097 58.054 58.200 -0.081 0.000 0.999 443 S CB 1.251 64.417 63.200 -0.057 0.000 0.973 443 S HN 0.984 nan 8.310 nan 0.000 0.544 444 D N -0.150 120.235 120.400 -0.025 0.000 2.738 444 D HA 0.328 5.053 4.640 0.142 0.000 0.246 444 D C 0.188 176.494 176.300 0.010 0.000 1.270 444 D CA -0.432 53.567 54.000 -0.002 0.000 0.833 444 D CB -0.448 40.347 40.800 -0.008 0.000 1.040 444 D HN 0.659 nan 8.370 nan 0.000 0.487 445 A N 0.565 123.393 122.820 0.013 0.000 2.444 445 A HA 0.133 4.538 4.320 0.142 0.000 0.273 445 A C 0.837 178.447 177.584 0.043 0.000 1.136 445 A CA -0.231 51.817 52.037 0.017 0.000 0.799 445 A CB 0.162 19.162 19.000 -0.000 0.000 1.081 445 A HN 0.204 nan 8.150 nan 0.000 0.509 446 E N 1.252 121.479 120.200 0.045 0.000 2.476 446 E HA 0.044 4.479 4.350 0.142 0.000 0.196 446 E C -0.233 176.410 176.600 0.072 0.000 1.029 446 E CA 0.086 56.521 56.400 0.058 0.000 0.896 446 E CB 0.300 30.029 29.700 0.048 0.000 1.012 446 E HN 0.705 nan 8.360 nan 0.000 0.475 447 E N 0.655 120.904 120.200 0.081 0.000 2.183 447 E HA 0.112 4.548 4.350 0.142 0.000 0.271 447 E C 0.645 177.333 176.600 0.147 0.000 0.919 447 E CA -0.359 56.110 56.400 0.116 0.000 0.781 447 E CB 1.911 31.696 29.700 0.141 0.000 1.140 447 E HN 0.162 nan 8.360 nan 0.000 0.402 448 L N 2.514 123.845 121.223 0.180 0.000 2.187 448 L HA -0.135 4.290 4.340 0.142 0.000 0.213 448 L C 0.710 177.786 176.870 0.344 0.000 1.100 448 L CA 1.054 56.043 54.840 0.248 0.000 0.765 448 L CB -0.028 42.164 42.059 0.221 0.000 0.904 448 L HN 0.521 nan 8.230 nan 0.000 0.437 449 Y N 1.504 121.897 120.300 0.154 0.000 2.620 449 Y HA 0.221 4.856 4.550 0.143 0.000 0.352 449 Y C 0.224 176.190 175.900 0.110 0.000 1.140 449 Y CA -1.286 56.901 58.100 0.145 0.000 1.529 449 Y CB -0.409 38.105 38.460 0.091 0.000 1.321 449 Y HN 0.238 nan 8.280 nan 0.000 0.501 450 C N 1.829 121.082 119.300 -0.079 0.000 3.293 450 C HA 0.580 5.125 4.460 0.142 0.000 0.362 450 C C -0.991 173.893 174.990 -0.176 0.000 1.539 450 C CA -1.596 57.316 59.018 -0.176 0.000 1.201 450 C CB 0.961 28.659 27.740 -0.071 0.000 1.770 450 C HN 0.714 nan 8.230 nan 0.000 0.440 451 N N 0.906 119.504 118.700 -0.170 0.000 2.430 451 N HA 0.587 5.412 4.740 0.142 0.000 0.265 451 N C -0.333 175.194 175.510 0.029 0.000 1.100 451 N CA 0.342 53.321 53.050 -0.117 0.000 0.961 451 N CB 1.224 39.519 38.487 -0.320 0.000 1.075 451 N HN 1.102 nan 8.380 nan 0.000 0.478 452 A N 2.063 124.903 122.820 0.034 0.000 2.498 452 A HA 0.665 5.070 4.320 0.142 0.000 0.298 452 A C -1.031 176.509 177.584 -0.073 0.000 1.075 452 A CA -0.753 51.204 52.037 -0.134 0.000 0.714 452 A CB 1.201 19.663 19.000 -0.897 0.000 1.299 452 A HN 0.571 nan 8.150 nan 0.000 0.407 453 I N 1.951 122.408 120.570 -0.188 0.000 2.339 453 I HA 0.478 4.733 4.170 0.142 0.000 0.290 453 I C -0.816 175.071 176.117 -0.385 0.000 0.994 453 I CA -0.200 60.934 61.300 -0.276 0.000 1.191 453 I CB 1.181 39.087 38.000 -0.156 0.000 1.343 453 I HN 0.647 nan 8.210 nan 0.000 0.458 454 I N 6.648 126.976 120.570 -0.404 0.000 2.500 454 I HA 0.354 4.609 4.170 0.142 0.000 0.286 454 I C -1.695 174.175 176.117 -0.412 0.000 1.063 454 I CA -0.310 60.760 61.300 -0.383 0.000 1.062 454 I CB 1.567 39.402 38.000 -0.275 0.000 1.223 454 I HN 0.352 nan 8.210 nan 0.000 0.435 455 Y N 7.311 127.377 120.300 -0.390 0.000 2.593 455 Y HA 0.470 5.104 4.550 0.140 0.000 0.331 455 Y C -0.963 174.764 175.900 -0.288 0.000 0.986 455 Y CA -0.199 57.599 58.100 -0.503 0.000 1.262 455 Y CB 0.834 38.930 38.460 -0.607 0.000 1.098 455 Y HN 0.466 nan 8.280 nan 0.000 0.506 456 Y N 3.502 123.829 120.300 0.046 0.000 2.485 456 Y HA 0.421 5.056 4.550 0.142 0.000 0.345 456 Y C -2.218 173.712 175.900 0.050 0.000 0.998 456 Y CA -3.185 54.920 58.100 0.007 0.000 1.059 456 Y CB 2.185 40.668 38.460 0.038 0.000 1.234 456 Y HN 0.403 nan 8.280 nan 0.000 0.461 457 P HA 0.006 nan 4.420 nan 0.000 0.265 457 P C -0.745 176.728 177.300 0.288 0.000 1.222 457 P CA 0.466 63.794 63.100 0.380 0.000 0.767 457 P CB 0.550 32.415 31.700 0.275 0.000 0.801 458 D N 2.492 123.077 120.400 0.309 0.000 2.469 458 D HA 0.002 4.727 4.640 0.142 0.000 0.240 458 D C 0.774 177.051 176.300 -0.039 0.000 1.087 458 D CA 0.113 54.175 54.000 0.103 0.000 0.876 458 D CB 0.199 41.062 40.800 0.106 0.000 1.160 458 D HN 0.280 nan 8.370 nan 0.000 0.497 459 R N -0.012 120.360 120.500 -0.213 0.000 3.107 459 R HA 0.549 4.974 4.340 0.142 0.000 0.220 459 R C -0.529 175.456 176.300 -0.525 0.000 1.602 459 R CA -1.067 54.786 56.100 -0.410 0.000 1.005 459 R CB 0.121 30.102 30.300 -0.532 0.000 2.057 459 R HN -0.076 nan 8.270 nan 0.000 0.531 460 K N 0.805 120.866 120.400 -0.566 0.000 2.389 460 K HA 0.288 4.693 4.320 0.142 0.000 0.261 460 K C -1.632 174.649 176.600 -0.533 0.000 1.014 460 K CA -0.353 55.693 56.287 -0.403 0.000 0.920 460 K CB 0.501 32.868 32.500 -0.221 0.000 1.149 460 K HN 0.361 nan 8.250 nan 0.000 0.444 461 F N 4.158 123.956 119.950 -0.254 0.000 2.403 461 F HA 0.377 4.989 4.527 0.143 0.000 0.326 461 F C -1.313 174.244 175.800 -0.405 0.000 1.081 461 F CA -2.248 55.445 58.000 -0.512 0.000 1.041 461 F CB 1.223 39.587 39.000 -1.059 0.000 1.234 461 F HN 0.509 nan 8.300 nan 0.000 0.503 462 P HA 0.152 nan 4.420 nan 0.000 0.214 462 P C -0.985 176.444 177.300 0.215 0.000 1.807 462 P CA 0.315 63.414 63.100 -0.003 0.000 0.921 462 P CB -0.616 31.097 31.700 0.022 0.000 1.835 463 F N 0.548 120.630 119.950 0.220 0.000 2.421 463 F HA 0.318 4.931 4.527 0.143 0.000 0.337 463 F C 1.977 177.874 175.800 0.162 0.000 1.105 463 F CA -1.211 56.882 58.000 0.155 0.000 1.049 463 F CB 2.212 41.262 39.000 0.084 0.000 1.139 463 F HN -0.112 nan 8.300 nan 0.000 0.479 464 K N 2.932 123.449 120.400 0.194 0.000 1.978 464 K HA -0.042 4.363 4.320 0.142 0.000 0.214 464 K C 0.124 176.760 176.600 0.060 0.000 1.049 464 K CA 1.516 57.752 56.287 -0.086 0.000 0.939 464 K CB 0.228 32.261 32.500 -0.778 0.000 0.721 464 K HN 0.591 nan 8.250 nan 0.000 0.441 465 R N -0.205 120.311 120.500 0.026 0.000 2.803 465 R HA 0.474 4.899 4.340 0.142 0.000 0.276 465 R C -0.889 175.476 176.300 0.108 0.000 0.978 465 R CA -0.753 55.387 56.100 0.067 0.000 0.939 465 R CB 1.970 32.287 30.300 0.029 0.000 1.179 465 R HN 0.172 nan 8.270 nan 0.000 0.472 466 M N 2.651 122.317 119.600 0.109 0.000 2.213 466 M HA 0.504 5.069 4.480 0.142 0.000 0.286 466 M C -0.682 175.606 176.300 -0.020 0.000 1.008 466 M CA -0.832 54.505 55.300 0.063 0.000 0.937 466 M CB 2.186 34.860 32.600 0.123 0.000 1.600 466 M HN 0.294 nan 8.290 nan 0.000 0.450 467 R N 2.848 123.279 120.500 -0.116 0.000 2.888 467 R HA 0.849 5.274 4.340 0.142 0.000 0.266 467 R C -1.161 174.837 176.300 -0.504 0.000 1.020 467 R CA -0.873 55.008 56.100 -0.365 0.000 0.963 467 R CB 2.293 32.298 30.300 -0.493 0.000 1.197 467 R HN 0.766 nan 8.270 nan 0.000 0.481 468 I N 1.347 121.528 120.570 -0.647 0.000 2.586 468 I HA 0.201 4.456 4.170 0.142 0.000 0.281 468 I C -0.118 175.775 176.117 -0.373 0.000 1.145 468 I CA -0.126 60.859 61.300 -0.526 0.000 1.073 468 I CB 1.251 38.972 38.000 -0.465 0.000 1.238 468 I HN 0.506 nan 8.210 nan 0.000 0.461 469 F N 2.665 122.629 119.950 0.023 0.000 2.698 469 F HA 0.291 4.907 4.527 0.147 0.000 0.295 469 F C 1.885 177.793 175.800 0.180 0.000 1.124 469 F CA 0.557 58.633 58.000 0.127 0.000 1.426 469 F CB 0.539 39.655 39.000 0.193 0.000 1.120 469 F HN 0.666 nan 8.300 nan 0.000 0.583 470 G N 0.842 109.873 108.800 0.384 0.000 2.165 470 G HA2 -0.166 3.879 3.960 0.142 0.000 0.226 470 G HA3 -0.166 3.879 3.960 0.142 0.000 0.226 470 G C 0.118 175.177 174.900 0.265 0.000 1.035 470 G CA 0.215 45.521 45.100 0.343 0.000 0.744 470 G HN 0.478 nan 8.290 nan 0.000 0.501 471 S N -1.098 114.735 115.700 0.222 0.000 2.417 471 S HA 0.687 5.242 4.470 0.142 0.000 0.189 471 S C 1.348 175.933 174.600 -0.024 0.000 1.005 471 S CA 0.832 59.080 58.200 0.080 0.000 1.116 471 S CB 0.287 63.526 63.200 0.066 0.000 1.343 471 S HN 1.852 nan 8.310 nan 0.000 0.406 472 A N 3.556 126.347 122.820 -0.048 0.000 1.958 472 A HA 0.036 4.441 4.320 0.142 0.000 0.221 472 A C 2.344 179.731 177.584 -0.328 0.000 1.178 472 A CA 2.259 54.215 52.037 -0.136 0.000 0.642 472 A CB -1.132 17.771 19.000 -0.160 0.000 0.816 472 A HN 1.472 nan 8.150 nan 0.000 0.453 473 A N -1.337 121.326 122.820 -0.262 0.000 1.930 473 A HA -0.034 4.371 4.320 0.142 0.000 0.217 473 A C 2.299 179.623 177.584 -0.434 0.000 1.175 473 A CA 2.206 54.063 52.037 -0.301 0.000 0.627 473 A CB -1.005 17.885 19.000 -0.184 0.000 0.815 473 A HN 0.461 nan 8.150 nan 0.000 0.443 474 T N 0.350 114.622 114.554 -0.469 0.000 2.809 474 T HA -0.083 4.352 4.350 0.142 0.000 0.260 474 T C 1.694 175.681 174.700 -1.189 0.000 1.039 474 T CA 1.376 63.014 62.100 -0.770 0.000 1.141 474 T CB -0.291 68.192 68.868 -0.642 0.000 0.869 474 T HN 0.698 nan 8.240 nan 0.000 0.437 475 E N 1.422 121.084 120.200 -0.897 0.000 2.153 475 E HA -0.036 4.399 4.350 0.142 0.000 0.194 475 E C 2.119 178.440 176.600 -0.465 0.000 0.988 475 E CA 0.692 56.682 56.400 -0.684 0.000 0.811 475 E CB -0.458 29.222 29.700 -0.034 0.000 0.746 475 E HN 0.383 nan 8.360 nan 0.000 0.466 476 L N 0.543 121.376 121.223 -0.650 0.000 2.191 476 L HA -0.174 4.252 4.340 0.142 0.000 0.212 476 L C 2.316 179.012 176.870 -0.290 0.000 1.103 476 L CA 0.713 55.226 54.840 -0.545 0.000 0.769 476 L CB -0.163 41.499 42.059 -0.662 0.000 0.908 476 L HN 0.280 nan 8.230 nan 0.000 0.438 477 C N -1.302 117.672 119.300 -0.544 0.000 2.468 477 C HA -0.050 4.495 4.460 0.142 0.000 0.277 477 C C 2.503 177.324 174.990 -0.281 0.000 1.400 477 C CA 0.056 58.684 59.018 -0.651 0.000 1.770 477 C CB -0.919 25.876 27.740 -1.576 0.000 1.905 477 C HN 0.462 nan 8.230 nan 0.000 0.519 478 F N -0.046 119.774 119.950 -0.217 0.000 2.206 478 F HA -0.087 4.521 4.527 0.135 0.000 0.298 478 F C 2.275 178.160 175.800 0.141 0.000 1.090 478 F CA 0.969 58.971 58.000 0.003 0.000 1.323 478 F CB -0.506 38.495 39.000 0.002 0.000 1.028 478 F HN 0.241 nan 8.300 nan 0.000 0.492 479 F N 1.502 121.554 119.950 0.170 0.000 2.186 479 F HA -0.100 4.512 4.527 0.141 0.000 0.299 479 F C 2.256 178.098 175.800 0.070 0.000 1.090 479 F CA 1.032 59.121 58.000 0.149 0.000 1.307 479 F CB -0.686 38.374 39.000 0.101 0.000 1.019 479 F HN -0.117 nan 8.300 nan 0.000 0.489 480 A N 0.608 123.299 122.820 -0.215 0.000 1.933 480 A HA -0.219 4.186 4.320 0.142 0.000 0.218 480 A C 1.591 179.024 177.584 -0.253 0.000 1.175 480 A CA 1.776 53.603 52.037 -0.349 0.000 0.628 480 A CB -1.160 17.746 19.000 -0.156 0.000 0.814 480 A HN 0.603 nan 8.150 nan 0.000 0.444 481 D N -1.922 118.444 120.400 -0.056 0.000 2.325 481 D HA 0.292 5.017 4.640 0.142 0.000 0.234 481 D C 1.104 177.369 176.300 -0.058 0.000 1.122 481 D CA 0.693 54.686 54.000 -0.012 0.000 0.850 481 D CB -0.749 40.134 40.800 0.138 0.000 0.921 481 D HN 0.715 nan 8.370 nan 0.000 0.513 482 G N 0.396 109.121 108.800 -0.125 0.000 2.189 482 G HA2 -0.414 3.631 3.960 0.142 0.000 0.267 482 G HA3 -0.414 3.631 3.960 0.142 0.000 0.267 482 G C 1.160 176.027 174.900 -0.055 0.000 0.975 482 G CA 0.948 45.981 45.100 -0.111 0.000 0.644 482 G HN 0.622 nan 8.290 nan 0.000 0.537 483 S N -1.276 114.430 115.700 0.009 0.000 2.447 483 S HA 0.357 4.912 4.470 0.142 0.000 0.233 483 S C 0.614 175.106 174.600 -0.180 0.000 1.006 483 S CA 1.067 59.240 58.200 -0.046 0.000 0.957 483 S CB -0.146 63.080 63.200 0.044 0.000 0.773 483 S HN 0.587 nan 8.310 nan 0.000 0.507 484 F N 0.513 120.496 119.950 0.055 0.000 2.591 484 F HA 0.384 4.995 4.527 0.140 0.000 0.309 484 F C 0.051 175.951 175.800 0.167 0.000 1.098 484 F CA -1.061 57.006 58.000 0.111 0.000 0.937 484 F CB 1.967 41.093 39.000 0.210 0.000 1.250 484 F HN 0.005 nan 8.300 nan 0.000 0.447 485 D N -0.227 120.341 120.400 0.281 0.000 2.354 485 D HA 0.177 4.902 4.640 0.142 0.000 0.209 485 D C -0.277 176.238 176.300 0.359 0.000 1.015 485 D CA 0.411 54.563 54.000 0.254 0.000 0.867 485 D CB 0.311 41.163 40.800 0.087 0.000 0.933 485 D HN 0.364 nan 8.370 nan 0.000 0.520 486 C N -1.119 118.342 119.300 0.267 0.000 2.931 486 C HA 0.687 5.232 4.460 0.142 0.000 0.370 486 C C -1.028 173.924 174.990 -0.064 0.000 1.071 486 C CA -1.678 57.343 59.018 0.006 0.000 1.266 486 C CB -0.248 27.422 27.740 -0.117 0.000 1.691 486 C HN 0.143 nan 8.230 nan 0.000 0.511 487 F N 3.430 123.133 119.950 -0.411 0.000 2.422 487 F HA 0.875 5.489 4.527 0.144 0.000 0.333 487 F C -0.790 174.867 175.800 -0.238 0.000 1.095 487 F CA -1.270 56.559 58.000 -0.284 0.000 1.038 487 F CB 0.998 39.819 39.000 -0.298 0.000 1.156 487 F HN 0.746 nan 8.300 nan 0.000 0.483 488 L N 5.770 126.307 121.223 -1.143 0.000 2.611 488 L HA 0.230 4.655 4.340 0.142 0.000 0.263 488 L C -1.642 174.782 176.870 -0.743 0.000 0.969 488 L CA -0.513 53.895 54.840 -0.720 0.000 0.894 488 L CB 1.685 43.486 42.059 -0.429 0.000 1.229 488 L HN 0.539 nan 8.230 nan 0.000 0.416 489 D N 4.464 124.535 120.400 -0.548 0.000 2.483 489 D HA 0.222 4.947 4.640 0.142 0.000 0.281 489 D C 0.841 177.047 176.300 -0.157 0.000 1.174 489 D CA -0.359 53.464 54.000 -0.294 0.000 0.938 489 D CB 0.761 41.421 40.800 -0.234 0.000 1.002 489 D HN 0.452 nan 8.370 nan 0.000 0.501 490 I N -0.413 120.084 120.570 -0.121 0.000 3.749 490 I HA 0.259 4.514 4.170 0.142 0.000 0.314 490 I C 0.386 176.492 176.117 -0.020 0.000 1.278 490 I CA -0.345 60.921 61.300 -0.056 0.000 1.158 490 I CB -0.663 37.320 38.000 -0.029 0.000 1.018 490 I HN -0.089 nan 8.210 nan 0.000 0.435 491 R N 3.333 123.811 120.500 -0.036 0.000 2.504 491 R HA 0.054 4.479 4.340 0.142 0.000 0.291 491 R C -0.971 175.330 176.300 0.002 0.000 0.974 491 R CA -0.659 55.440 56.100 -0.002 0.000 1.077 491 R CB 0.489 30.766 30.300 -0.038 0.000 0.926 491 R HN 0.217 nan 8.270 nan 0.000 0.407 492 P HA -0.135 nan 4.420 nan 0.000 0.218 492 P C 0.960 178.265 177.300 0.008 0.000 1.149 492 P CA 1.282 64.392 63.100 0.017 0.000 0.817 492 P CB 0.131 31.848 31.700 0.027 0.000 0.785 493 G N -0.072 108.734 108.800 0.011 0.000 2.882 493 G HA2 -0.158 3.887 3.960 0.142 0.000 0.206 493 G HA3 -0.158 3.887 3.960 0.142 0.000 0.206 493 G C 0.729 175.621 174.900 -0.014 0.000 1.155 493 G CA -0.117 44.984 45.100 0.003 0.000 0.800 493 G HN 0.247 nan 8.290 nan 0.000 0.524 494 K N -0.419 119.966 120.400 -0.024 0.000 3.213 494 K HA -0.217 4.188 4.320 0.142 0.000 0.266 494 K C 0.919 177.485 176.600 -0.056 0.000 0.911 494 K CA 0.456 56.720 56.287 -0.039 0.000 0.684 494 K CB -1.077 31.406 32.500 -0.029 0.000 1.402 494 K HN 0.406 nan 8.250 nan 0.000 0.465 495 M N 1.032 120.591 119.600 -0.069 0.000 3.057 495 M HA 0.118 4.683 4.480 0.142 0.000 0.246 495 M C -0.573 175.651 176.300 -0.127 0.000 1.289 495 M CA -0.192 55.059 55.300 -0.080 0.000 1.161 495 M CB 0.151 32.714 32.600 -0.062 0.000 1.302 495 M HN 0.096 nan 8.290 nan 0.000 0.483 496 L N 1.259 122.398 121.223 -0.140 0.000 2.372 496 L HA 0.495 4.920 4.340 0.142 0.000 0.273 496 L C -0.252 176.485 176.870 -0.220 0.000 0.989 496 L CA -0.186 54.544 54.840 -0.184 0.000 0.841 496 L CB 1.166 43.129 42.059 -0.159 0.000 1.225 496 L HN 0.271 nan 8.230 nan 0.000 0.414 497 R N 2.685 122.977 120.500 -0.345 0.000 2.541 497 R HA 0.347 4.772 4.340 0.142 0.000 0.254 497 R C 0.814 176.786 176.300 -0.547 0.000 1.130 497 R CA -0.880 54.923 56.100 -0.495 0.000 1.152 497 R CB 0.692 30.515 30.300 -0.794 0.000 1.222 497 R HN 0.562 nan 8.270 nan 0.000 0.579 498 I N 0.871 121.129 120.570 -0.520 0.000 2.439 498 I HA -0.195 4.060 4.170 0.142 0.000 0.251 498 I C 1.398 177.295 176.117 -0.368 0.000 1.139 498 I CA 1.093 62.183 61.300 -0.349 0.000 1.438 498 I CB -0.251 37.617 38.000 -0.220 0.000 1.085 498 I HN 0.641 nan 8.210 nan 0.000 0.427 499 Y N -1.612 118.568 120.300 -0.199 0.000 2.578 499 Y HA 0.182 4.816 4.550 0.141 0.000 0.297 499 Y C 1.667 177.468 175.900 -0.166 0.000 1.176 499 Y CA 0.029 58.001 58.100 -0.213 0.000 1.315 499 Y CB -1.127 37.235 38.460 -0.164 0.000 1.031 499 Y HN 0.105 nan 8.280 nan 0.000 0.524 500 D N 0.642 120.905 120.400 -0.227 0.000 2.468 500 D HA 0.146 4.871 4.640 0.142 0.000 0.243 500 D C 2.085 178.270 176.300 -0.191 0.000 0.994 500 D CA 1.297 55.188 54.000 -0.182 0.000 0.932 500 D CB -0.039 40.609 40.800 -0.255 0.000 1.078 500 D HN 0.350 nan 8.370 nan 0.000 0.473 501 A N 0.825 123.521 122.820 -0.208 0.000 2.044 501 A HA 0.339 4.744 4.320 0.142 0.000 0.213 501 A C 2.106 179.604 177.584 -0.144 0.000 1.169 501 A CA 1.272 53.198 52.037 -0.184 0.000 0.724 501 A CB -0.326 18.587 19.000 -0.144 0.000 0.840 501 A HN 0.179 nan 8.150 nan 0.000 0.463 502 A N 0.740 123.466 122.820 -0.156 0.000 1.863 502 A HA -0.086 4.319 4.320 0.142 0.000 0.218 502 A C 2.534 180.082 177.584 -0.060 0.000 1.233 502 A CA 2.964 54.919 52.037 -0.136 0.000 0.655 502 A CB -1.363 17.460 19.000 -0.296 0.000 0.839 502 A HN 1.181 nan 8.150 nan 0.000 0.454 503 A N -1.165 121.607 122.820 -0.080 0.000 1.858 503 A HA 0.141 4.546 4.320 0.142 0.000 0.216 503 A C 2.542 180.118 177.584 -0.012 0.000 1.190 503 A CA 2.228 54.257 52.037 -0.013 0.000 0.617 503 A CB -1.592 17.395 19.000 -0.023 0.000 0.827 503 A HN 0.973 nan 8.150 nan 0.000 0.443 504 G N -0.430 108.305 108.800 -0.107 0.000 2.459 504 G HA2 -0.165 3.880 3.960 0.142 0.000 0.217 504 G HA3 -0.165 3.880 3.960 0.142 0.000 0.217 504 G C 1.551 176.383 174.900 -0.113 0.000 1.183 504 G CA 1.414 46.408 45.100 -0.176 0.000 0.776 504 G HN 0.324 nan 8.290 nan 0.000 0.552 505 V N 0.477 120.342 119.914 -0.082 0.000 2.231 505 V HA -0.240 3.965 4.120 0.142 0.000 0.250 505 V C 2.390 178.524 176.094 0.067 0.000 1.058 505 V CA 2.232 64.523 62.300 -0.014 0.000 1.022 505 V CB -0.707 31.118 31.823 0.004 0.000 0.640 505 V HN 0.365 nan 8.190 nan 0.000 0.445 506 F N 0.119 120.043 119.950 -0.045 0.000 2.161 506 F HA -0.182 4.428 4.527 0.139 0.000 0.300 506 F C 2.017 177.797 175.800 -0.033 0.000 1.089 506 F CA 1.561 59.548 58.000 -0.021 0.000 1.282 506 F CB -0.306 38.687 39.000 -0.011 0.000 1.010 506 F HN 0.077 nan 8.300 nan 0.000 0.485 507 I N -0.089 120.399 120.570 -0.136 0.000 2.252 507 I HA -0.236 4.019 4.170 0.142 0.000 0.245 507 I C 2.661 178.642 176.117 -0.226 0.000 1.102 507 I CA 1.141 62.288 61.300 -0.255 0.000 1.385 507 I CB -0.884 37.035 38.000 -0.135 0.000 1.064 507 I HN 0.167 nan 8.210 nan 0.000 0.414 508 A N 0.263 123.018 122.820 -0.109 0.000 1.917 508 A HA -0.299 4.106 4.320 0.142 0.000 0.219 508 A C 2.224 179.778 177.584 -0.049 0.000 1.182 508 A CA 2.127 54.157 52.037 -0.011 0.000 0.633 508 A CB -0.689 18.443 19.000 0.221 0.000 0.819 508 A HN 0.450 nan 8.150 nan 0.000 0.448 509 E N -0.706 119.438 120.200 -0.093 0.000 2.077 509 E HA -0.179 4.256 4.350 0.142 0.000 0.193 509 E C 2.057 178.539 176.600 -0.196 0.000 0.989 509 E CA 1.237 57.574 56.400 -0.106 0.000 0.800 509 E CB 0.004 29.658 29.700 -0.077 0.000 0.746 509 E HN 0.287 nan 8.360 nan 0.000 0.452 510 K N 0.044 120.234 120.400 -0.350 0.000 2.062 510 K HA 0.008 4.413 4.320 0.142 0.000 0.205 510 K C 1.907 178.352 176.600 -0.258 0.000 1.051 510 K CA 1.049 57.132 56.287 -0.339 0.000 0.941 510 K CB -0.393 31.831 32.500 -0.460 0.000 0.719 510 K HN 0.090 nan 8.250 nan 0.000 0.440 511 A N 0.004 122.668 122.820 -0.259 0.000 2.178 511 A HA 0.068 4.473 4.320 0.142 0.000 0.218 511 A C 1.266 178.727 177.584 -0.206 0.000 1.157 511 A CA 1.591 53.478 52.037 -0.250 0.000 0.689 511 A CB -0.404 18.438 19.000 -0.265 0.000 0.787 511 A HN 0.416 nan 8.150 nan 0.000 0.465 512 G N -2.787 105.919 108.800 -0.156 0.000 2.138 512 G HA2 0.114 4.159 3.960 0.142 0.000 0.193 512 G HA3 0.114 4.159 3.960 0.142 0.000 0.193 512 G C 0.385 175.254 174.900 -0.053 0.000 0.998 512 G CA -0.013 45.027 45.100 -0.101 0.000 0.668 512 G HN 1.411 nan 8.290 nan 0.000 0.516 513 G N -0.020 108.773 108.800 -0.011 0.000 2.417 513 G HA2 0.604 4.649 3.960 0.142 0.000 0.320 513 G HA3 0.604 4.649 3.960 0.142 0.000 0.320 513 G C -0.094 174.922 174.900 0.193 0.000 1.204 513 G CA -0.225 44.989 45.100 0.189 0.000 0.923 513 G HN 0.466 nan 8.290 nan 0.000 0.466 514 K N 1.403 121.874 120.400 0.118 0.000 2.448 514 K HA 0.381 4.786 4.320 0.142 0.000 0.278 514 K C -0.701 175.854 176.600 -0.075 0.000 1.009 514 K CA -0.036 56.232 56.287 -0.032 0.000 0.995 514 K CB 0.667 33.079 32.500 -0.145 0.000 0.917 514 K HN 0.185 nan 8.250 nan 0.000 0.481 515 V N 4.210 124.059 119.914 -0.108 0.000 2.655 515 V HA 0.307 4.512 4.120 0.142 0.000 0.301 515 V C -0.100 175.956 176.094 -0.064 0.000 1.082 515 V CA -0.444 61.812 62.300 -0.073 0.000 0.899 515 V CB 1.560 33.382 31.823 -0.001 0.000 1.014 515 V HN 1.149 nan 8.190 nan 0.000 0.429 516 T N 1.050 115.598 114.554 -0.010 0.000 2.565 516 T HA 0.609 5.044 4.350 0.142 0.000 0.253 516 T C -0.611 174.137 174.700 0.080 0.000 0.868 516 T CA -0.533 61.587 62.100 0.033 0.000 1.213 516 T CB 2.138 71.027 68.868 0.035 0.000 1.518 516 T HN 0.444 nan 8.240 nan 0.000 0.474 517 E N -0.327 119.921 120.200 0.080 0.000 2.303 517 E HA 0.432 4.867 4.350 0.142 0.000 0.254 517 E C 0.995 177.630 176.600 0.060 0.000 0.979 517 E CA -0.757 55.676 56.400 0.056 0.000 0.843 517 E CB 1.810 31.529 29.700 0.032 0.000 1.245 517 E HN 0.455 nan 8.360 nan 0.000 0.413 518 L N 1.653 122.892 121.223 0.026 0.000 2.054 518 L HA -0.283 4.142 4.340 0.142 0.000 0.220 518 L C 1.526 178.406 176.870 0.017 0.000 1.081 518 L CA 2.504 57.350 54.840 0.010 0.000 0.780 518 L CB -0.993 41.068 42.059 0.003 0.000 0.893 518 L HN 0.574 nan 8.230 nan 0.000 0.438 519 D N -2.835 117.582 120.400 0.029 0.000 2.183 519 D HA 0.200 4.926 4.640 0.142 0.000 0.205 519 D C 1.676 178.012 176.300 0.062 0.000 0.962 519 D CA 1.048 55.068 54.000 0.033 0.000 0.849 519 D CB -0.215 40.602 40.800 0.028 0.000 0.978 519 D HN 0.352 nan 8.370 nan 0.000 0.488 520 G N -0.823 108.028 108.800 0.086 0.000 2.613 520 G HA2 -0.177 3.868 3.960 0.142 0.000 0.199 520 G HA3 -0.177 3.868 3.960 0.142 0.000 0.199 520 G C -0.247 174.697 174.900 0.074 0.000 0.991 520 G CA -0.573 44.605 45.100 0.130 0.000 0.756 520 G HN 0.078 nan 8.290 nan 0.000 0.515 521 E N 2.659 122.889 120.200 0.051 0.000 2.417 521 E HA 0.360 4.795 4.350 0.142 0.000 0.261 521 E C 1.368 177.986 176.600 0.030 0.000 1.000 521 E CA 0.663 57.083 56.400 0.033 0.000 0.919 521 E CB 1.142 30.857 29.700 0.025 0.000 0.955 521 E HN 0.677 nan 8.360 nan 0.000 0.455 522 S N 2.853 118.566 115.700 0.022 0.000 2.622 522 S HA -0.064 4.491 4.470 0.142 0.000 0.251 522 S C 1.308 175.921 174.600 0.021 0.000 1.402 522 S CA -0.091 58.119 58.200 0.018 0.000 0.972 522 S CB 0.370 63.581 63.200 0.018 0.000 0.913 522 S HN 0.557 nan 8.310 nan 0.000 0.573 523 L N 0.402 121.640 121.223 0.024 0.000 2.585 523 L HA 0.243 4.668 4.340 0.142 0.000 0.226 523 L C 2.675 179.562 176.870 0.028 0.000 1.113 523 L CA 0.374 55.228 54.840 0.025 0.000 0.876 523 L CB -1.297 40.779 42.059 0.028 0.000 1.072 523 L HN 0.966 nan 8.230 nan 0.000 0.468 524 G N 1.271 110.088 108.800 0.028 0.000 2.574 524 G HA2 -0.374 3.671 3.960 0.142 0.000 0.220 524 G HA3 -0.374 3.671 3.960 0.142 0.000 0.220 524 G C 1.303 176.209 174.900 0.010 0.000 1.173 524 G CA 1.282 46.396 45.100 0.023 0.000 0.772 524 G HN 0.337 nan 8.290 nan 0.000 0.585 525 N N 0.718 119.423 118.700 0.007 0.000 2.091 525 N HA -0.077 4.748 4.740 0.142 0.000 0.193 525 N C 0.789 176.299 175.510 0.001 0.000 1.021 525 N CA 0.767 53.816 53.050 -0.001 0.000 0.862 525 N CB -0.288 38.200 38.487 0.001 0.000 1.018 525 N HN 0.117 nan 8.380 nan 0.000 0.429 526 K N 2.002 122.412 120.400 0.016 0.000 2.548 526 K HA -0.070 4.335 4.320 0.142 0.000 0.277 526 K C 0.345 176.982 176.600 0.063 0.000 1.001 526 K CA 0.821 57.128 56.287 0.033 0.000 1.102 526 K CB 0.097 32.621 32.500 0.040 0.000 0.848 526 K HN 0.200 nan 8.250 nan 0.000 0.487 527 K N 2.055 122.501 120.400 0.076 0.000 2.267 527 K HA 0.329 4.734 4.320 0.142 0.000 0.246 527 K C 0.036 176.800 176.600 0.274 0.000 0.954 527 K CA -0.659 55.685 56.287 0.095 0.000 0.824 527 K CB 1.101 33.609 32.500 0.014 0.000 1.167 527 K HN 0.395 nan 8.250 nan 0.000 0.431 528 F N 2.102 121.999 119.950 -0.089 0.000 2.659 528 F HA 0.021 4.633 4.527 0.143 0.000 0.360 528 F C 0.598 176.425 175.800 0.045 0.000 1.218 528 F CA -0.425 57.573 58.000 -0.004 0.000 1.317 528 F CB 0.019 39.043 39.000 0.041 0.000 1.697 528 F HN 0.557 nan 8.300 nan 0.000 0.637 529 D N 0.704 121.215 120.400 0.184 0.000 2.477 529 D HA 0.292 5.017 4.640 0.142 0.000 0.234 529 D C 0.517 176.886 176.300 0.116 0.000 1.048 529 D CA -0.675 53.402 54.000 0.129 0.000 0.959 529 D CB 1.565 42.414 40.800 0.082 0.000 1.408 529 D HN 0.021 nan 8.370 nan 0.000 0.496 530 M N 1.128 120.793 119.600 0.108 0.000 2.541 530 M HA 0.162 4.727 4.480 0.142 0.000 0.252 530 M C 1.283 177.629 176.300 0.078 0.000 1.125 530 M CA 0.833 56.206 55.300 0.122 0.000 1.091 530 M CB -0.219 32.442 32.600 0.101 0.000 1.420 530 M HN 0.517 nan 8.290 nan 0.000 0.486 531 Q N -0.071 119.759 119.800 0.050 0.000 2.376 531 Q HA 0.090 4.515 4.340 0.142 0.000 0.206 531 Q C 0.058 176.060 176.000 0.004 0.000 0.921 531 Q CA 0.304 56.122 55.803 0.026 0.000 0.911 531 Q CB 0.193 28.945 28.738 0.024 0.000 1.032 531 Q HN 0.284 nan 8.270 nan 0.000 0.510 532 E N 1.037 121.237 120.200 -0.000 0.000 2.465 532 E HA -0.004 4.431 4.350 0.142 0.000 0.260 532 E C -0.690 175.870 176.600 -0.066 0.000 0.980 532 E CA 0.483 56.868 56.400 -0.026 0.000 0.927 532 E CB 0.343 30.031 29.700 -0.020 0.000 0.934 532 E HN 0.081 nan 8.360 nan 0.000 0.459 533 R N 3.538 124.001 120.500 -0.061 0.000 2.867 533 R HA 0.742 5.167 4.340 0.142 0.000 0.268 533 R C -0.722 175.536 176.300 -0.071 0.000 1.014 533 R CA -1.022 55.031 56.100 -0.080 0.000 0.946 533 R CB 1.146 31.412 30.300 -0.057 0.000 1.208 533 R HN 0.628 nan 8.270 nan 0.000 0.477 534 L N -2.003 119.172 121.223 -0.080 0.000 2.940 534 L HA 0.563 4.988 4.340 0.142 0.000 0.270 534 L C -1.581 175.255 176.870 -0.057 0.000 1.030 534 L CA -1.240 53.566 54.840 -0.057 0.000 0.928 534 L CB 2.095 44.122 42.059 -0.053 0.000 1.506 534 L HN 0.476 nan 8.230 nan 0.000 0.405 535 N N -0.269 118.410 118.700 -0.035 0.000 2.292 535 N HA 0.874 5.699 4.740 0.142 0.000 0.303 535 N C -1.527 173.981 175.510 -0.004 0.000 1.140 535 N CA -0.558 52.472 53.050 -0.033 0.000 0.788 535 N CB 2.609 41.076 38.487 -0.033 0.000 1.361 535 N HN 0.544 nan 8.380 nan 0.000 0.489 536 I N 0.733 121.306 120.570 0.006 0.000 2.769 536 I HA 0.444 4.699 4.170 0.142 0.000 0.298 536 I C -1.098 175.023 176.117 0.008 0.000 1.128 536 I CA -1.041 60.294 61.300 0.060 0.000 1.031 536 I CB 2.332 40.445 38.000 0.190 0.000 1.235 536 I HN 0.105 nan 8.210 nan 0.000 0.423 537 V N 4.264 124.209 119.914 0.052 0.000 2.357 537 V HA 0.649 4.854 4.120 0.142 0.000 0.281 537 V C -0.085 176.080 176.094 0.118 0.000 1.015 537 V CA -0.450 61.860 62.300 0.017 0.000 0.827 537 V CB 1.256 33.051 31.823 -0.047 0.000 1.018 537 V HN 0.801 nan 8.190 nan 0.000 0.432 538 A N 3.948 126.725 122.820 -0.072 0.000 2.331 538 A HA 1.036 5.441 4.320 0.142 0.000 0.320 538 A C -0.067 177.194 177.584 -0.539 0.000 1.138 538 A CA 0.109 51.947 52.037 -0.332 0.000 0.790 538 A CB 1.556 20.151 19.000 -0.675 0.000 1.206 538 A HN 1.601 nan 8.150 nan 0.000 0.470 539 A N 2.431 125.168 122.820 -0.139 0.000 2.566 539 A HA 0.620 5.025 4.320 0.142 0.000 0.290 539 A C -0.094 177.714 177.584 0.373 0.000 1.071 539 A CA -0.301 51.867 52.037 0.217 0.000 0.658 539 A CB 0.196 19.293 19.000 0.161 0.000 1.285 539 A HN 1.499 nan 8.150 nan 0.000 0.427 540 N N 0.237 119.140 118.700 0.339 0.000 2.251 540 N HA 0.129 4.954 4.740 0.142 0.000 0.262 540 N C 0.382 175.974 175.510 0.138 0.000 1.276 540 N CA 0.790 53.955 53.050 0.192 0.000 0.897 540 N CB 0.154 38.709 38.487 0.113 0.000 1.005 540 N HN 0.468 nan 8.380 nan 0.000 0.464 541 E N -1.241 119.011 120.200 0.087 0.000 2.318 541 E HA 0.034 4.469 4.350 0.142 0.000 0.193 541 E C 0.666 177.318 176.600 0.086 0.000 0.998 541 E CA 0.764 57.207 56.400 0.072 0.000 0.859 541 E CB -0.057 29.668 29.700 0.042 0.000 0.812 541 E HN 0.578 nan 8.360 nan 0.000 0.492 542 K N -0.227 120.224 120.400 0.085 0.000 2.374 542 K HA 0.138 4.543 4.320 0.142 0.000 0.196 542 K C 1.240 177.895 176.600 0.092 0.000 1.023 542 K CA 0.010 56.343 56.287 0.078 0.000 1.103 542 K CB 0.752 33.288 32.500 0.060 0.000 0.848 542 K HN -0.024 nan 8.250 nan 0.000 0.528 543 L N -0.302 120.992 121.223 0.118 0.000 2.526 543 L HA 0.093 4.518 4.340 0.142 0.000 0.210 543 L C 2.233 179.172 176.870 0.115 0.000 1.048 543 L CA 0.974 55.882 54.840 0.113 0.000 0.852 543 L CB -0.321 41.808 42.059 0.118 0.000 1.128 543 L HN 0.206 nan 8.230 nan 0.000 0.482 544 H N 1.377 120.478 119.070 0.051 0.000 2.292 544 H HA -0.141 4.500 4.556 0.141 0.000 0.292 544 H C -0.883 174.466 175.328 0.036 0.000 1.100 544 H CA 2.720 58.787 56.048 0.032 0.000 1.238 544 H CB -0.834 28.946 29.762 0.030 0.000 1.355 544 H HN 0.221 nan 8.280 nan 0.000 0.484 545 P HA -0.179 nan 4.420 nan 0.000 0.212 545 P C 1.676 178.980 177.300 0.008 0.000 1.178 545 P CA 1.651 64.790 63.100 0.064 0.000 0.915 545 P CB -0.209 31.543 31.700 0.087 0.000 0.788 546 K N -0.505 119.915 120.400 0.035 0.000 2.160 546 K HA -0.120 4.285 4.320 0.142 0.000 0.206 546 K C 2.300 178.917 176.600 0.028 0.000 1.047 546 K CA 0.905 57.215 56.287 0.038 0.000 0.930 546 K CB -0.632 31.904 32.500 0.061 0.000 0.720 546 K HN 0.057 nan 8.250 nan 0.000 0.450 547 L N 0.794 122.016 121.223 -0.001 0.000 2.217 547 L HA -0.150 4.275 4.340 0.142 0.000 0.211 547 L C 1.854 178.686 176.870 -0.065 0.000 1.107 547 L CA 0.600 55.435 54.840 -0.007 0.000 0.783 547 L CB -0.012 42.020 42.059 -0.045 0.000 0.919 547 L HN 0.211 nan 8.230 nan 0.000 0.442 548 L N -0.340 120.799 121.223 -0.139 0.000 1.973 548 L HA -0.251 4.174 4.340 0.142 0.000 0.208 548 L C 2.571 179.421 176.870 -0.033 0.000 1.073 548 L CA 1.836 56.604 54.840 -0.120 0.000 0.746 548 L CB -0.871 41.106 42.059 -0.136 0.000 0.891 548 L HN 0.281 nan 8.230 nan 0.000 0.433 549 E N 0.635 120.827 120.200 -0.013 0.000 2.169 549 E HA -0.319 4.116 4.350 0.142 0.000 0.202 549 E C 2.112 178.722 176.600 0.017 0.000 1.016 549 E CA 1.903 58.307 56.400 0.007 0.000 0.817 549 E CB -0.262 29.447 29.700 0.014 0.000 0.736 549 E HN 0.357 nan 8.360 nan 0.000 0.462 550 L N 1.275 122.517 121.223 0.032 0.000 2.376 550 L HA 0.028 4.453 4.340 0.142 0.000 0.219 550 L C 2.077 178.988 176.870 0.068 0.000 1.133 550 L CA 1.230 56.102 54.840 0.052 0.000 0.816 550 L CB -0.155 41.958 42.059 0.091 0.000 0.933 550 L HN 0.459 nan 8.230 nan 0.000 0.449 551 I N -2.353 118.254 120.570 0.062 0.000 3.976 551 I HA 0.198 4.453 4.170 0.142 0.000 0.337 551 I C 1.115 177.254 176.117 0.036 0.000 1.359 551 I CA -0.615 60.732 61.300 0.079 0.000 1.098 551 I CB -0.238 37.812 38.000 0.084 0.000 1.027 551 I HN 0.082 nan 8.210 nan 0.000 0.394 552 K N 0.000 120.411 120.400 0.018 0.000 2.780 552 K HA 0.000 4.405 4.320 0.142 0.000 0.191 552 K CA 0.000 56.291 56.287 0.007 0.000 0.838 552 K CB 0.000 32.502 32.500 0.003 0.000 1.064 552 K HN 0.000 nan 8.250 nan 0.000 0.543