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 2fai_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLEXAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKXVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX XXXXXEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKXKNVV PLSDLLLEML DAHR 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.600 174.600 0.000 0.000 1.055 305 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 305 S CB 0.000 63.201 63.200 0.002 0.000 0.593 306 L N -0.422 120.817 121.223 0.026 0.000 1.322 306 L HA 0.505 5.031 4.340 0.310 0.000 0.115 306 L C 1.714 178.602 176.870 0.030 0.000 1.369 306 L CA 1.565 56.417 54.840 0.021 0.000 1.220 306 L CB -1.115 40.951 42.059 0.013 0.000 2.513 306 L HN 0.789 nan 8.230 nan 0.000 0.472 307 A N 0.706 123.558 122.820 0.053 0.000 1.940 307 A HA -0.066 4.440 4.320 0.310 0.000 0.219 307 A C 1.876 179.474 177.584 0.023 0.000 1.176 307 A CA 2.199 54.258 52.037 0.037 0.000 0.631 307 A CB -0.851 18.179 19.000 0.049 0.000 0.814 307 A HN 0.470 nan 8.150 nan 0.000 0.446 308 L N 0.344 121.595 121.223 0.047 0.000 2.552 308 L HA -0.035 4.491 4.340 0.310 0.000 0.227 308 L C 1.895 178.773 176.870 0.013 0.000 1.146 308 L CA 1.040 55.898 54.840 0.030 0.000 0.858 308 L CB -0.171 41.922 42.059 0.056 0.000 0.969 308 L HN 0.532 nan 8.230 nan 0.000 0.451 309 S N -1.285 114.421 115.700 0.010 0.000 2.575 309 S HA 0.236 4.892 4.470 0.310 0.000 0.237 309 S C 0.252 174.846 174.600 -0.009 0.000 0.975 309 S CA -0.507 57.694 58.200 0.001 0.000 0.960 309 S CB -0.019 63.183 63.200 0.004 0.000 0.822 309 S HN 0.015 nan 8.310 nan 0.000 0.472 310 L N 2.422 123.637 121.223 -0.015 0.000 2.349 310 L HA 0.461 4.987 4.340 0.310 0.000 0.275 310 L C 0.838 177.681 176.870 -0.044 0.000 1.115 310 L CA 0.339 55.163 54.840 -0.027 0.000 0.820 310 L CB 1.001 43.043 42.059 -0.028 0.000 1.135 310 L HN 0.198 nan 8.230 nan 0.000 0.445 311 T N 1.968 116.489 114.554 -0.056 0.000 2.860 311 T HA 0.309 4.846 4.350 0.310 0.000 0.299 311 T C 1.387 176.005 174.700 -0.136 0.000 1.045 311 T CA 0.190 62.233 62.100 -0.094 0.000 1.071 311 T CB 0.980 69.796 68.868 -0.088 0.000 0.985 311 T HN 0.743 nan 8.240 nan 0.000 0.537 312 A N 3.048 125.723 122.820 -0.240 0.000 1.908 312 A HA -0.119 4.387 4.320 0.310 0.000 0.218 312 A C 1.898 179.350 177.584 -0.220 0.000 1.181 312 A CA 2.552 54.413 52.037 -0.293 0.000 0.627 312 A CB -1.021 17.616 19.000 -0.604 0.000 0.818 312 A HN 0.964 nan 8.150 nan 0.000 0.445 313 D N -0.748 119.507 120.400 -0.242 0.000 2.117 313 D HA -0.161 4.665 4.640 0.310 0.000 0.197 313 D C 2.190 178.467 176.300 -0.039 0.000 0.987 313 D CA 1.586 55.542 54.000 -0.072 0.000 0.829 313 D CB -0.202 40.582 40.800 -0.025 0.000 0.961 313 D HN 0.619 nan 8.370 nan 0.000 0.460 314 Q N -0.572 119.197 119.800 -0.052 0.000 2.119 314 Q HA -0.133 4.393 4.340 0.310 0.000 0.201 314 Q C 1.988 177.972 176.000 -0.028 0.000 0.972 314 Q CA 0.841 56.626 55.803 -0.030 0.000 0.847 314 Q CB -0.079 28.641 28.738 -0.031 0.000 0.903 314 Q HN 0.257 nan 8.270 nan 0.000 0.433 315 M N 0.097 119.672 119.600 -0.041 0.000 2.065 315 M HA -0.163 4.503 4.480 0.310 0.000 0.259 315 M C 1.884 178.171 176.300 -0.022 0.000 1.069 315 M CA 1.586 56.865 55.300 -0.035 0.000 1.110 315 M CB -0.349 32.225 32.600 -0.044 0.000 1.328 315 M HN 0.015 nan 8.290 nan 0.000 0.405 316 V N -0.383 119.522 119.914 -0.014 0.000 2.343 316 V HA -0.265 4.041 4.120 0.310 0.000 0.247 316 V C 2.366 178.467 176.094 0.011 0.000 1.051 316 V CA 2.106 64.408 62.300 0.003 0.000 1.036 316 V CB -1.201 30.637 31.823 0.025 0.000 0.654 316 V HN 0.564 nan 8.190 nan 0.000 0.451 317 S N 0.120 115.826 115.700 0.011 0.000 2.356 317 S HA -0.173 4.483 4.470 0.310 0.000 0.223 317 S C 2.258 176.869 174.600 0.018 0.000 1.032 317 S CA 1.424 59.635 58.200 0.018 0.000 1.005 317 S CB -0.561 62.648 63.200 0.016 0.000 0.867 317 S HN 0.656 nan 8.310 nan 0.000 0.449 318 A N 1.716 124.540 122.820 0.005 0.000 1.873 318 A HA -0.095 4.411 4.320 0.310 0.000 0.218 318 A C 2.152 179.742 177.584 0.009 0.000 1.193 318 A CA 1.430 53.468 52.037 0.001 0.000 0.629 318 A CB -0.916 18.074 19.000 -0.016 0.000 0.826 318 A HN 0.451 nan 8.150 nan 0.000 0.447 319 L N -0.820 120.407 121.223 0.007 0.000 2.046 319 L HA -0.185 4.341 4.340 0.310 0.000 0.208 319 L C 2.665 179.579 176.870 0.073 0.000 1.077 319 L CA 1.114 55.973 54.840 0.031 0.000 0.747 319 L CB -0.576 41.487 42.059 0.006 0.000 0.896 319 L HN 0.395 nan 8.230 nan 0.000 0.432 320 L N -0.395 120.859 121.223 0.051 0.000 2.017 320 L HA -0.263 4.263 4.340 0.310 0.000 0.208 320 L C 2.136 179.057 176.870 0.085 0.000 1.073 320 L CA 1.472 56.352 54.840 0.066 0.000 0.745 320 L CB -0.539 41.553 42.059 0.054 0.000 0.894 320 L HN 0.258 nan 8.230 nan 0.000 0.432 321 D N -0.032 120.410 120.400 0.070 0.000 2.149 321 D HA -0.163 4.663 4.640 0.310 0.000 0.198 321 D C 2.060 178.419 176.300 0.098 0.000 0.990 321 D CA 1.313 55.356 54.000 0.072 0.000 0.839 321 D CB 0.005 40.835 40.800 0.051 0.000 0.948 321 D HN 0.308 nan 8.370 nan 0.000 0.460 322 A N 0.421 123.310 122.820 0.116 0.000 2.209 322 A HA -0.068 4.438 4.320 0.310 0.000 0.212 322 A C 0.781 178.554 177.584 0.314 0.000 1.158 322 A CA 0.387 52.530 52.037 0.177 0.000 0.742 322 A CB -0.127 18.936 19.000 0.106 0.000 0.790 322 A HN 0.007 nan 8.150 nan 0.000 0.472 323 E N 1.568 121.908 120.200 0.233 0.000 2.529 323 E HA 0.101 4.637 4.350 0.310 0.000 0.259 323 E C -2.092 174.596 176.600 0.146 0.000 0.966 323 E CA -1.064 55.443 56.400 0.178 0.000 0.937 323 E CB 0.279 30.057 29.700 0.131 0.000 0.923 323 E HN 0.374 nan 8.360 nan 0.000 0.468 324 P HA 0.247 nan 4.420 nan 0.000 0.274 324 P C -2.339 174.961 177.300 -0.001 0.000 1.246 324 P CA -1.143 61.997 63.100 0.067 0.000 0.795 324 P CB -0.258 31.462 31.700 0.033 0.000 1.006 325 P HA 0.343 nan 4.420 nan 0.000 0.276 325 P C -0.339 176.901 177.300 -0.101 0.000 1.261 325 P CA -0.308 62.749 63.100 -0.072 0.000 0.800 325 P CB 0.723 32.365 31.700 -0.096 0.000 1.066 326 I N 0.957 121.496 120.570 -0.051 0.000 2.325 326 I HA 0.207 4.563 4.170 0.310 0.000 0.291 326 I C 0.566 176.640 176.117 -0.071 0.000 1.019 326 I CA -0.584 60.673 61.300 -0.073 0.000 1.302 326 I CB 0.366 38.318 38.000 -0.081 0.000 1.401 326 I HN 0.073 nan 8.210 nan 0.000 0.485 327 L N 6.232 127.411 121.223 -0.073 0.000 2.379 327 L HA 0.397 4.923 4.340 0.310 0.000 0.269 327 L C -0.621 176.241 176.870 -0.013 0.000 1.084 327 L CA -0.738 54.110 54.840 0.013 0.000 0.802 327 L CB 0.694 42.765 42.059 0.019 0.000 1.175 327 L HN 0.377 nan 8.230 nan 0.000 0.448 328 Y N 0.227 120.546 120.300 0.031 0.000 2.335 328 Y HA 0.209 4.946 4.550 0.312 0.000 0.323 328 Y C 0.793 176.734 175.900 0.069 0.000 1.224 328 Y CA 0.121 58.251 58.100 0.051 0.000 1.241 328 Y CB 1.745 40.234 38.460 0.047 0.000 1.235 328 Y HN 0.557 nan 8.280 nan 0.000 0.492 329 S N 0.660 116.486 115.700 0.210 0.000 2.669 329 S HA 0.154 4.810 4.470 0.310 0.000 0.270 329 S C 0.650 175.373 174.600 0.206 0.000 1.225 329 S CA -0.588 57.721 58.200 0.181 0.000 0.991 329 S CB 0.847 64.145 63.200 0.164 0.000 0.987 329 S HN 0.740 nan 8.310 nan 0.000 0.552 330 E N 1.053 121.352 120.200 0.165 0.000 2.437 330 E HA 0.057 4.593 4.350 0.310 0.000 0.189 330 E C -0.721 175.965 176.600 0.143 0.000 1.054 330 E CA -0.211 56.266 56.400 0.130 0.000 0.874 330 E CB -0.315 29.436 29.700 0.085 0.000 1.011 330 E HN 0.663 nan 8.360 nan 0.000 0.474 331 Y N 2.298 122.635 120.300 0.061 0.000 2.910 331 Y HA -0.191 4.547 4.550 0.314 0.000 0.358 331 Y C -0.160 175.741 175.900 0.003 0.000 1.293 331 Y CA 0.019 58.142 58.100 0.039 0.000 1.630 331 Y CB 0.048 38.554 38.460 0.076 0.000 1.178 331 Y HN -0.161 nan 8.280 nan 0.000 0.550 332 D N 9.206 129.323 120.400 -0.471 0.000 2.414 332 D HA 0.308 5.134 4.640 0.310 0.000 0.232 332 D C -2.032 173.748 176.300 -0.866 0.000 1.070 332 D CA -2.500 51.182 54.000 -0.530 0.000 0.839 332 D CB 1.510 42.160 40.800 -0.251 0.000 1.079 332 D HN 0.319 nan 8.370 nan 0.000 0.521 333 P HA -0.073 nan 4.420 nan 0.000 0.230 333 P C 0.783 177.879 177.300 -0.341 0.000 1.158 333 P CA 0.772 63.456 63.100 -0.693 0.000 0.769 333 P CB -0.174 31.295 31.700 -0.384 0.000 0.807 334 T N -3.508 110.879 114.554 -0.279 0.000 3.324 334 T HA 0.150 4.687 4.350 0.310 0.000 0.250 334 T C 0.753 175.353 174.700 -0.166 0.000 1.059 334 T CA -0.326 61.669 62.100 -0.175 0.000 0.951 334 T CB -0.418 68.371 68.868 -0.131 0.000 1.030 334 T HN -0.128 nan 8.240 nan 0.000 0.576 335 R N 2.072 122.438 120.500 -0.224 0.000 2.472 335 R HA 0.366 4.893 4.340 0.310 0.000 0.294 335 R C -3.113 173.062 176.300 -0.209 0.000 1.243 335 R CA -1.882 54.111 56.100 -0.179 0.000 1.023 335 R CB 1.174 31.372 30.300 -0.169 0.000 1.157 335 R HN 0.203 nan 8.270 nan 0.000 0.530 336 P HA -0.031 nan 4.420 nan 0.000 0.263 336 P C -0.409 176.854 177.300 -0.061 0.000 1.175 336 P CA 0.244 63.286 63.100 -0.097 0.000 0.761 336 P CB 0.170 31.856 31.700 -0.024 0.000 0.794 337 F N 1.570 121.556 119.950 0.059 0.000 2.563 337 F HA 0.194 4.913 4.527 0.319 0.000 0.363 337 F C 1.466 177.273 175.800 0.013 0.000 1.123 337 F CA 0.761 58.785 58.000 0.040 0.000 1.307 337 F CB 0.077 39.088 39.000 0.018 0.000 1.115 337 F HN 0.264 nan 8.300 nan 0.000 0.592 338 S N 1.239 117.082 115.700 0.238 0.000 2.627 338 S HA 0.323 4.979 4.470 0.310 0.000 0.283 338 S C 0.721 175.371 174.600 0.084 0.000 1.127 338 S CA -0.786 57.486 58.200 0.118 0.000 0.863 338 S CB 1.641 64.885 63.200 0.074 0.000 1.121 338 S HN 0.714 nan 8.310 nan 0.000 0.479 339 E N 0.751 120.970 120.200 0.031 0.000 2.130 339 E HA -0.221 4.315 4.350 0.310 0.000 0.196 339 E C 1.914 178.524 176.600 0.016 0.000 0.998 339 E CA 1.594 57.997 56.400 0.004 0.000 0.806 339 E CB -0.475 29.221 29.700 -0.006 0.000 0.738 339 E HN 0.771 nan 8.360 nan 0.000 0.459 340 A N 0.655 123.491 122.820 0.026 0.000 1.929 340 A HA -0.147 4.359 4.320 0.310 0.000 0.216 340 A C 2.326 179.937 177.584 0.045 0.000 1.176 340 A CA 1.803 53.855 52.037 0.025 0.000 0.628 340 A CB -0.557 18.454 19.000 0.019 0.000 0.816 340 A HN 0.455 nan 8.150 nan 0.000 0.444 341 S N -0.841 114.906 115.700 0.079 0.000 2.395 341 S HA -0.100 4.556 4.470 0.310 0.000 0.225 341 S C 2.110 176.797 174.600 0.145 0.000 1.027 341 S CA 1.329 59.595 58.200 0.111 0.000 0.965 341 S CB -0.534 62.746 63.200 0.132 0.000 0.812 341 S HN 0.500 nan 8.310 nan 0.000 0.482 342 M N 0.226 119.919 119.600 0.156 0.000 2.086 342 M HA -0.026 4.640 4.480 0.310 0.000 0.261 342 M C 2.283 178.579 176.300 -0.008 0.000 1.067 342 M CA 1.826 57.163 55.300 0.062 0.000 1.116 342 M CB -0.252 32.277 32.600 -0.119 0.000 1.348 342 M HN 0.389 nan 8.290 nan 0.000 0.407 343 M N 0.289 119.890 119.600 0.000 0.000 2.149 343 M HA -0.068 4.598 4.480 0.310 0.000 0.261 343 M C 1.915 178.223 176.300 0.014 0.000 1.064 343 M CA 1.960 57.263 55.300 0.004 0.000 1.102 343 M CB -1.017 31.588 32.600 0.009 0.000 1.369 343 M HN 0.405 nan 8.290 nan 0.000 0.408 344 G N -0.669 108.148 108.800 0.029 0.000 2.402 344 G HA2 -0.145 4.001 3.960 0.310 0.000 0.216 344 G HA3 -0.145 4.001 3.960 0.310 0.000 0.216 344 G C 1.515 176.439 174.900 0.040 0.000 1.162 344 G CA 0.747 45.868 45.100 0.035 0.000 0.777 344 G HN 0.464 nan 8.290 nan 0.000 0.539 345 L N -0.063 121.191 121.223 0.052 0.000 2.017 345 L HA -0.032 4.494 4.340 0.310 0.000 0.208 345 L C 2.909 179.780 176.870 0.002 0.000 1.073 345 L CA 0.736 55.608 54.840 0.053 0.000 0.745 345 L CB -0.367 41.745 42.059 0.088 0.000 0.894 345 L HN 0.191 nan 8.230 nan 0.000 0.432 346 L N -0.754 120.434 121.223 -0.058 0.000 2.093 346 L HA -0.150 4.376 4.340 0.310 0.000 0.208 346 L C 2.777 179.651 176.870 0.007 0.000 1.085 346 L CA 1.761 56.537 54.840 -0.107 0.000 0.755 346 L CB -0.923 41.011 42.059 -0.208 0.000 0.904 346 L HN 0.456 nan 8.230 nan 0.000 0.435 347 T N -3.930 110.642 114.554 0.029 0.000 2.978 347 T HA -0.128 4.408 4.350 0.310 0.000 0.262 347 T C 1.552 176.284 174.700 0.053 0.000 1.063 347 T CA 1.202 63.336 62.100 0.057 0.000 1.140 347 T CB -0.472 68.426 68.868 0.049 0.000 0.886 347 T HN 0.260 nan 8.240 nan 0.000 0.470 348 N N 0.727 119.454 118.700 0.046 0.000 2.120 348 N HA -0.053 4.873 4.740 0.310 0.000 0.188 348 N C 1.820 177.370 175.510 0.067 0.000 1.024 348 N CA 1.015 54.096 53.050 0.052 0.000 0.852 348 N CB -0.396 38.122 38.487 0.053 0.000 1.003 348 N HN 0.293 nan 8.380 nan 0.000 0.424 349 L N 0.626 121.893 121.223 0.072 0.000 2.017 349 L HA 0.067 4.593 4.340 0.310 0.000 0.208 349 L C 2.195 179.128 176.870 0.103 0.000 1.073 349 L CA 1.977 56.871 54.840 0.090 0.000 0.745 349 L CB -1.105 41.009 42.059 0.091 0.000 0.894 349 L HN 0.233 nan 8.230 nan 0.000 0.432 350 A N -0.676 122.211 122.820 0.112 0.000 1.908 350 A HA -0.329 4.177 4.320 0.310 0.000 0.218 350 A C 2.080 179.728 177.584 0.107 0.000 1.181 350 A CA 2.106 54.227 52.037 0.142 0.000 0.627 350 A CB -1.195 17.917 19.000 0.186 0.000 0.818 350 A HN 0.647 nan 8.150 nan 0.000 0.445 351 D N -1.008 119.434 120.400 0.069 0.000 2.123 351 D HA -0.159 4.667 4.640 0.310 0.000 0.196 351 D C 2.172 178.505 176.300 0.054 0.000 0.992 351 D CA 1.471 55.490 54.000 0.031 0.000 0.833 351 D CB -0.088 40.724 40.800 0.020 0.000 0.954 351 D HN 0.441 nan 8.370 nan 0.000 0.455 352 R N -0.078 120.474 120.500 0.086 0.000 2.115 352 R HA -0.022 4.504 4.340 0.310 0.000 0.226 352 R C 2.269 178.688 176.300 0.197 0.000 1.100 352 R CA 1.084 57.261 56.100 0.128 0.000 0.980 352 R CB -0.089 30.294 30.300 0.138 0.000 0.875 352 R HN 0.386 nan 8.270 nan 0.000 0.445 353 E N 0.671 120.969 120.200 0.163 0.000 2.150 353 E HA -0.151 4.385 4.350 0.310 0.000 0.193 353 E C 1.979 178.681 176.600 0.170 0.000 0.985 353 E CA 0.786 57.289 56.400 0.171 0.000 0.814 353 E CB -0.023 29.749 29.700 0.120 0.000 0.752 353 E HN 0.298 nan 8.360 nan 0.000 0.466 354 L N 0.594 121.891 121.223 0.123 0.000 2.083 354 L HA -0.183 4.343 4.340 0.310 0.000 0.209 354 L C 2.418 179.335 176.870 0.078 0.000 1.083 354 L CA 0.685 55.579 54.840 0.090 0.000 0.752 354 L CB -0.323 41.736 42.059 0.000 0.000 0.899 354 L HN 0.055 nan 8.230 nan 0.000 0.433 355 V N -0.858 119.089 119.914 0.056 0.000 2.343 355 V HA -0.307 3.999 4.120 0.310 0.000 0.247 355 V C 2.216 178.290 176.094 -0.033 0.000 1.051 355 V CA 1.880 64.171 62.300 -0.014 0.000 1.036 355 V CB -0.759 31.019 31.823 -0.075 0.000 0.654 355 V HN 0.462 nan 8.190 nan 0.000 0.451 356 H N -1.220 117.895 119.070 0.075 0.000 2.428 356 H HA -0.037 4.704 4.556 0.309 0.000 0.296 356 H C 2.146 177.558 175.328 0.139 0.000 1.062 356 H CA 1.712 57.817 56.048 0.095 0.000 1.350 356 H CB -0.072 29.737 29.762 0.078 0.000 1.403 356 H HN 0.289 nan 8.280 nan 0.000 0.533 357 M N 0.147 119.890 119.600 0.238 0.000 2.175 357 M HA -0.129 4.537 4.480 0.310 0.000 0.264 357 M C 1.630 178.113 176.300 0.305 0.000 1.063 357 M CA 1.611 57.066 55.300 0.257 0.000 1.119 357 M CB -0.010 32.696 32.600 0.176 0.000 1.377 357 M HN 0.271 nan 8.290 nan 0.000 0.415 358 I N 0.652 121.327 120.570 0.174 0.000 2.286 358 I HA -0.329 4.027 4.170 0.310 0.000 0.248 358 I C 1.921 178.090 176.117 0.087 0.000 1.115 358 I CA 1.179 62.546 61.300 0.111 0.000 1.392 358 I CB -0.610 37.433 38.000 0.072 0.000 1.065 358 I HN 0.426 nan 8.210 nan 0.000 0.418 359 N N -0.261 118.502 118.700 0.104 0.000 2.354 359 N HA -0.191 4.735 4.740 0.310 0.000 0.179 359 N C 1.636 177.214 175.510 0.114 0.000 1.021 359 N CA 1.059 54.161 53.050 0.086 0.000 0.887 359 N CB -0.112 38.414 38.487 0.065 0.000 0.974 359 N HN 0.500 nan 8.380 nan 0.000 0.437 360 W N 2.507 123.802 121.300 -0.009 0.000 2.381 360 W HA -0.018 4.830 4.660 0.313 0.000 0.301 360 W C 2.337 178.788 176.519 -0.112 0.000 1.205 360 W CA 1.668 58.993 57.345 -0.033 0.000 1.285 360 W CB -0.340 29.109 29.460 -0.018 0.000 1.133 360 W HN -0.023 nan 8.180 nan 0.000 0.521 361 A N 1.102 123.663 122.820 -0.433 0.000 1.908 361 A HA -0.247 4.260 4.320 0.310 0.000 0.218 361 A C 1.930 179.067 177.584 -0.744 0.000 1.181 361 A CA 2.188 53.595 52.037 -1.050 0.000 0.627 361 A CB -0.883 17.559 19.000 -0.931 0.000 0.818 361 A HN 0.405 nan 8.150 nan 0.000 0.445 362 K N -0.685 119.553 120.400 -0.271 0.000 2.228 362 K HA -0.164 4.342 4.320 0.310 0.000 0.205 362 K C 1.827 178.381 176.600 -0.078 0.000 1.045 362 K CA 1.655 57.933 56.287 -0.015 0.000 0.931 362 K CB -0.162 32.354 32.500 0.027 0.000 0.727 362 K HN 0.436 nan 8.250 nan 0.000 0.458 363 R N 0.301 120.673 120.500 -0.214 0.000 2.334 363 R HA 0.106 4.632 4.340 0.310 0.000 0.216 363 R C -0.268 175.878 176.300 -0.256 0.000 0.905 363 R CA -0.116 55.878 56.100 -0.177 0.000 1.064 363 R CB 0.605 30.835 30.300 -0.117 0.000 1.046 363 R HN -0.094 nan 8.270 nan 0.000 0.508 364 V N 4.114 123.775 119.914 -0.422 0.000 2.439 364 V HA 0.109 4.415 4.120 0.310 0.000 0.271 364 V C -2.058 173.951 176.094 -0.142 0.000 1.040 364 V CA -1.751 60.324 62.300 -0.375 0.000 1.002 364 V CB 0.718 32.178 31.823 -0.605 0.000 1.000 364 V HN -0.023 nan 8.190 nan 0.000 0.477 365 P HA 0.081 nan 4.420 nan 0.000 0.259 365 P C 1.065 178.366 177.300 0.001 0.000 1.163 365 P CA 1.758 64.839 63.100 -0.031 0.000 0.760 365 P CB 0.328 32.007 31.700 -0.035 0.000 0.762 366 G N 2.605 111.440 108.800 0.058 0.000 2.284 366 G HA2 -0.377 3.769 3.960 0.310 0.000 0.230 366 G HA3 -0.377 3.769 3.960 0.310 0.000 0.230 366 G C 0.938 175.923 174.900 0.142 0.000 1.021 366 G CA 0.206 45.380 45.100 0.124 0.000 0.619 366 G HN 0.499 nan 8.290 nan 0.000 0.510 367 F N 2.238 122.162 119.950 -0.045 0.000 2.095 367 F HA -0.047 4.666 4.527 0.310 0.000 0.298 367 F C 2.760 178.551 175.800 -0.016 0.000 1.104 367 F CA 3.158 61.127 58.000 -0.051 0.000 1.232 367 F CB -0.064 38.856 39.000 -0.134 0.000 0.987 367 F HN 0.425 nan 8.300 nan 0.000 0.475 368 V N -2.810 117.143 119.914 0.064 0.000 3.305 368 V HA -0.130 4.176 4.120 0.310 0.000 0.269 368 V C 1.211 177.264 176.094 -0.068 0.000 1.157 368 V CA 1.627 63.916 62.300 -0.019 0.000 1.157 368 V CB -0.872 30.973 31.823 0.036 0.000 0.772 368 V HN 0.237 nan 8.190 nan 0.000 0.498 369 D N 0.339 120.710 120.400 -0.048 0.000 2.347 369 D HA 0.140 4.966 4.640 0.310 0.000 0.213 369 D C 0.684 176.906 176.300 -0.130 0.000 0.985 369 D CA 0.327 54.275 54.000 -0.087 0.000 0.879 369 D CB 0.216 40.961 40.800 -0.091 0.000 0.919 369 D HN 0.360 nan 8.370 nan 0.000 0.526 370 L N 1.182 122.309 121.223 -0.159 0.000 2.439 370 L HA 0.143 4.669 4.340 0.310 0.000 0.261 370 L C 1.339 178.094 176.870 -0.192 0.000 1.153 370 L CA -0.356 54.365 54.840 -0.199 0.000 0.808 370 L CB 0.651 42.520 42.059 -0.318 0.000 1.126 370 L HN -0.064 nan 8.230 nan 0.000 0.460 371 T N -0.760 113.699 114.554 -0.159 0.000 2.900 371 T HA 0.079 4.615 4.350 0.310 0.000 0.307 371 T C 1.383 176.031 174.700 -0.087 0.000 1.065 371 T CA -0.582 61.454 62.100 -0.107 0.000 1.105 371 T CB 0.434 69.252 68.868 -0.083 0.000 0.979 371 T HN 0.395 nan 8.240 nan 0.000 0.544 372 L N 1.349 122.547 121.223 -0.041 0.000 2.043 372 L HA -0.169 4.357 4.340 0.310 0.000 0.212 372 L C 2.591 179.480 176.870 0.031 0.000 1.075 372 L CA 2.260 57.094 54.840 -0.010 0.000 0.752 372 L CB -1.601 40.465 42.059 0.012 0.000 0.891 372 L HN 0.984 nan 8.230 nan 0.000 0.432 373 H N -0.096 118.954 119.070 -0.034 0.000 2.352 373 H HA -0.177 4.566 4.556 0.312 0.000 0.299 373 H C 1.624 176.975 175.328 0.039 0.000 1.097 373 H CA 2.018 58.067 56.048 0.000 0.000 1.311 373 H CB 0.211 29.956 29.762 -0.029 0.000 1.377 373 H HN 0.345 nan 8.280 nan 0.000 0.504 374 D N 0.519 120.979 120.400 0.101 0.000 2.117 374 D HA -0.113 4.713 4.640 0.310 0.000 0.198 374 D C 2.502 178.867 176.300 0.107 0.000 0.982 374 D CA 0.775 54.830 54.000 0.092 0.000 0.828 374 D CB -0.278 40.429 40.800 -0.154 0.000 0.967 374 D HN 0.539 nan 8.370 nan 0.000 0.464 375 Q N 0.270 120.016 119.800 -0.090 0.000 2.061 375 Q HA -0.121 4.405 4.340 0.310 0.000 0.204 375 Q C 2.363 178.476 176.000 0.188 0.000 0.984 375 Q CA 1.006 56.738 55.803 -0.118 0.000 0.846 375 Q CB -0.156 28.444 28.738 -0.230 0.000 0.902 375 Q HN 0.141 nan 8.270 nan 0.000 0.421 376 V N 0.336 120.309 119.914 0.098 0.000 2.255 376 V HA -0.321 3.985 4.120 0.310 0.000 0.247 376 V C 2.171 178.325 176.094 0.099 0.000 1.051 376 V CA 2.415 64.765 62.300 0.084 0.000 1.018 376 V CB -0.662 31.164 31.823 0.004 0.000 0.641 376 V HN 0.452 nan 8.190 nan 0.000 0.445 377 H N -0.827 118.236 119.070 -0.012 0.000 2.319 377 H HA -0.172 4.572 4.556 0.314 0.000 0.299 377 H C 1.969 177.335 175.328 0.064 0.000 1.092 377 H CA 1.937 57.992 56.048 0.012 0.000 1.302 377 H CB -0.127 29.676 29.762 0.069 0.000 1.373 377 H HN 0.198 nan 8.280 nan 0.000 0.497 378 L N 0.168 121.499 121.223 0.179 0.000 2.017 378 L HA -0.153 4.373 4.340 0.310 0.000 0.208 378 L C 2.544 179.486 176.870 0.121 0.000 1.073 378 L CA 1.440 56.362 54.840 0.135 0.000 0.745 378 L CB -1.150 41.119 42.059 0.350 0.000 0.894 378 L HN 0.400 nan 8.230 nan 0.000 0.432 379 L N -1.016 120.333 121.223 0.210 0.000 2.083 379 L HA -0.162 4.364 4.340 0.310 0.000 0.209 379 L C 1.380 178.391 176.870 0.235 0.000 1.083 379 L CA 0.522 55.490 54.840 0.212 0.000 0.752 379 L CB -0.272 41.914 42.059 0.212 0.000 0.899 379 L HN 0.310 nan 8.230 nan 0.000 0.433 383 W N 0.085 121.425 121.300 0.066 0.000 2.338 383 W HA -0.140 4.711 4.660 0.319 0.000 0.304 383 W C 1.115 177.643 176.519 0.014 0.000 1.212 383 W CA 1.589 58.962 57.345 0.048 0.000 1.264 383 W CB -1.007 28.489 29.460 0.061 0.000 1.142 383 W HN 0.338 nan 8.180 nan 0.000 0.512 384 L N 1.822 122.433 121.223 -1.020 0.000 2.179 384 L HA -0.026 4.500 4.340 0.310 0.000 0.208 384 L C 2.524 179.155 176.870 -0.398 0.000 1.096 384 L CA 1.913 56.198 54.840 -0.925 0.000 0.779 384 L CB -0.914 40.332 42.059 -1.354 0.000 0.922 384 L HN -0.037 nan 8.230 nan 0.000 0.443 385 E N -0.411 119.606 120.200 -0.306 0.000 2.110 385 E HA -0.220 4.316 4.350 0.310 0.000 0.193 385 E C 2.220 178.764 176.600 -0.093 0.000 0.988 385 E CA 1.595 57.898 56.400 -0.162 0.000 0.804 385 E CB -0.154 29.482 29.700 -0.107 0.000 0.745 385 E HN 0.555 nan 8.360 nan 0.000 0.458 386 I N 0.822 121.347 120.570 -0.074 0.000 2.286 386 I HA -0.248 4.109 4.170 0.310 0.000 0.245 386 I C 2.325 178.408 176.117 -0.057 0.000 1.104 386 I CA 0.805 62.065 61.300 -0.066 0.000 1.397 386 I CB -0.168 37.800 38.000 -0.054 0.000 1.072 386 I HN 0.103 nan 8.210 nan 0.000 0.417 387 L N -0.135 121.075 121.223 -0.022 0.000 2.042 387 L HA -0.249 4.278 4.340 0.310 0.000 0.210 387 L C 2.671 179.523 176.870 -0.030 0.000 1.076 387 L CA 1.594 56.438 54.840 0.007 0.000 0.749 387 L CB -0.416 41.689 42.059 0.077 0.000 0.893 387 L HN 0.288 nan 8.230 nan 0.000 0.432 388 M N -0.843 118.714 119.600 -0.072 0.000 2.132 388 M HA -0.241 4.425 4.480 0.310 0.000 0.263 388 M C 2.369 178.633 176.300 -0.059 0.000 1.065 388 M CA 1.741 56.979 55.300 -0.103 0.000 1.122 388 M CB -0.267 32.249 32.600 -0.139 0.000 1.365 388 M HN 0.221 nan 8.290 nan 0.000 0.411 389 I N 0.136 120.718 120.570 0.019 0.000 2.286 389 I HA -0.200 4.156 4.170 0.310 0.000 0.248 389 I C 2.236 178.534 176.117 0.301 0.000 1.115 389 I CA 1.447 62.850 61.300 0.171 0.000 1.392 389 I CB -0.366 37.766 38.000 0.221 0.000 1.065 389 I HN 0.307 nan 8.210 nan 0.000 0.418 390 G N 0.924 109.856 108.800 0.220 0.000 2.421 390 G HA2 -0.304 3.842 3.960 0.310 0.000 0.216 390 G HA3 -0.304 3.842 3.960 0.310 0.000 0.216 390 G C 1.556 176.486 174.900 0.051 0.000 1.171 390 G CA 0.894 46.122 45.100 0.213 0.000 0.775 390 G HN 0.386 nan 8.290 nan 0.000 0.543 391 L N 1.509 122.696 121.223 -0.061 0.000 1.989 391 L HA -0.110 4.416 4.340 0.310 0.000 0.211 391 L C 3.062 179.788 176.870 -0.240 0.000 1.071 391 L CA 2.538 57.245 54.840 -0.222 0.000 0.749 391 L CB -0.725 41.123 42.059 -0.351 0.000 0.890 391 L HN 0.227 nan 8.230 nan 0.000 0.431 392 V N -2.573 117.225 119.914 -0.194 0.000 2.358 392 V HA -0.280 4.026 4.120 0.310 0.000 0.246 392 V C 2.300 178.331 176.094 -0.106 0.000 1.047 392 V CA 1.845 63.993 62.300 -0.253 0.000 1.035 392 V CB -1.807 29.755 31.823 -0.435 0.000 0.658 392 V HN 0.764 nan 8.190 nan 0.000 0.452 393 W N 1.574 122.784 121.300 -0.149 0.000 2.333 393 W HA -0.234 4.609 4.660 0.305 0.000 0.316 393 W C 2.657 179.031 176.519 -0.242 0.000 1.215 393 W CA 2.214 59.431 57.345 -0.212 0.000 1.278 393 W CB -0.194 28.757 29.460 -0.849 0.000 1.154 393 W HN 0.186 nan 8.180 nan 0.000 0.486 394 R N 0.212 120.493 120.500 -0.364 0.000 2.152 394 R HA -0.115 4.411 4.340 0.310 0.000 0.232 394 R C 2.320 178.441 176.300 -0.297 0.000 1.117 394 R CA 1.901 57.766 56.100 -0.391 0.000 0.981 394 R CB -0.324 29.836 30.300 -0.233 0.000 0.870 394 R HN -0.005 nan 8.270 nan 0.000 0.451 395 S N -0.053 115.493 115.700 -0.257 0.000 2.575 395 S HA 0.044 4.700 4.470 0.310 0.000 0.215 395 S C 1.416 175.939 174.600 -0.128 0.000 0.966 395 S CA -0.049 58.049 58.200 -0.170 0.000 0.911 395 S CB 0.176 63.226 63.200 -0.250 0.000 0.780 395 S HN 0.288 nan 8.310 nan 0.000 0.514 396 M N 1.938 121.406 119.600 -0.219 0.000 2.108 396 M HA -0.138 4.528 4.480 0.310 0.000 0.261 396 M C 1.383 177.567 176.300 -0.194 0.000 1.066 396 M CA 1.478 56.669 55.300 -0.182 0.000 1.107 396 M CB -0.042 32.423 32.600 -0.226 0.000 1.356 396 M HN 0.161 nan 8.290 nan 0.000 0.406 397 E N -0.969 119.059 120.200 -0.287 0.000 2.403 397 E HA 0.012 4.548 4.350 0.310 0.000 0.188 397 E C -0.557 175.704 176.600 -0.565 0.000 1.056 397 E CA 0.304 56.475 56.400 -0.382 0.000 0.892 397 E CB -0.569 28.871 29.700 -0.433 0.000 1.049 397 E HN 0.559 nan 8.360 nan 0.000 0.465 398 H N 1.180 120.166 119.070 -0.139 0.000 2.448 398 H HA 0.327 5.069 4.556 0.310 0.000 0.237 398 H C -2.460 172.811 175.328 -0.095 0.000 1.391 398 H CA -1.964 54.018 56.048 -0.109 0.000 1.477 398 H CB 0.899 30.591 29.762 -0.117 0.000 1.520 398 H HN 0.032 nan 8.280 nan 0.000 0.502 399 P HA -0.009 nan 4.420 nan 0.000 0.264 399 P C 1.228 178.526 177.300 -0.002 0.000 1.183 399 P CA 1.264 64.350 63.100 -0.022 0.000 0.763 399 P CB 0.650 32.331 31.700 -0.031 0.000 0.807 400 G N 1.255 110.049 108.800 -0.011 0.000 2.179 400 G HA2 -0.218 3.928 3.960 0.310 0.000 0.260 400 G HA3 -0.218 3.928 3.960 0.310 0.000 0.260 400 G C 0.024 174.929 174.900 0.008 0.000 0.977 400 G CA 0.046 45.146 45.100 0.001 0.000 0.641 400 G HN 0.544 nan 8.290 nan 0.000 0.533 401 K N -0.246 120.151 120.400 -0.005 0.000 2.375 401 K HA 0.694 5.200 4.320 0.310 0.000 0.249 401 K C -0.435 176.102 176.600 -0.105 0.000 0.942 401 K CA -0.800 55.474 56.287 -0.022 0.000 0.806 401 K CB 2.314 34.801 32.500 -0.022 0.000 1.227 401 K HN 0.149 nan 8.250 nan 0.000 0.430 402 L N 2.736 123.868 121.223 -0.151 0.000 2.287 402 L HA 0.417 4.943 4.340 0.310 0.000 0.287 402 L C 0.049 176.700 176.870 -0.366 0.000 1.022 402 L CA -0.760 53.849 54.840 -0.384 0.000 0.814 402 L CB 1.152 42.815 42.059 -0.660 0.000 1.217 402 L HN 0.369 nan 8.230 nan 0.000 0.420 403 L N 3.426 124.404 121.223 -0.409 0.000 2.397 403 L HA 0.222 4.748 4.340 0.310 0.000 0.263 403 L C 0.547 177.233 176.870 -0.306 0.000 1.136 403 L CA -0.099 54.548 54.840 -0.322 0.000 1.019 403 L CB -0.023 41.825 42.059 -0.352 0.000 1.352 403 L HN 0.522 nan 8.230 nan 0.000 0.420 404 F N 2.520 122.362 119.950 -0.180 0.000 2.134 404 F HA -0.006 4.696 4.527 0.291 0.000 0.299 404 F C 1.511 177.228 175.800 -0.137 0.000 1.097 404 F CA 1.250 59.163 58.000 -0.145 0.000 1.264 404 F CB -0.112 38.820 39.000 -0.113 0.000 1.001 404 F HN 0.510 nan 8.300 nan 0.000 0.479 405 A N -1.630 121.205 122.820 0.025 0.000 2.566 405 A HA 0.537 5.043 4.320 0.310 0.000 0.292 405 A C -2.050 175.407 177.584 -0.212 0.000 1.112 405 A CA -1.223 50.739 52.037 -0.124 0.000 0.707 405 A CB 0.541 19.494 19.000 -0.078 0.000 1.302 405 A HN -0.147 nan 8.150 nan 0.000 0.409 406 P HA -0.129 nan 4.420 nan 0.000 0.219 406 P C 0.684 177.903 177.300 -0.134 0.000 1.146 406 P CA 1.687 64.596 63.100 -0.319 0.000 0.808 406 P CB 0.084 31.491 31.700 -0.489 0.000 0.779 407 N N -1.071 117.591 118.700 -0.062 0.000 2.235 407 N HA 0.071 4.997 4.740 0.310 0.000 0.209 407 N C -0.201 175.407 175.510 0.162 0.000 1.122 407 N CA 0.035 53.181 53.050 0.159 0.000 0.845 407 N CB -0.137 38.559 38.487 0.348 0.000 1.004 407 N HN 0.081 nan 8.380 nan 0.000 0.499 408 L N 0.726 121.971 121.223 0.037 0.000 2.514 408 L HA 0.482 5.008 4.340 0.310 0.000 0.257 408 L C -1.835 175.038 176.870 0.006 0.000 1.101 408 L CA -0.545 54.285 54.840 -0.016 0.000 0.911 408 L CB 1.020 43.083 42.059 0.007 0.000 1.162 408 L HN -0.098 nan 8.230 nan 0.000 0.477 409 L N 4.376 125.582 121.223 -0.028 0.000 2.280 409 L HA 0.593 5.119 4.340 0.310 0.000 0.287 409 L C -0.861 176.023 176.870 0.023 0.000 1.023 409 L CA -0.138 54.680 54.840 -0.036 0.000 0.819 409 L CB 1.529 43.520 42.059 -0.114 0.000 1.212 409 L HN 0.354 nan 8.230 nan 0.000 0.420 410 L N 3.204 124.495 121.223 0.113 0.000 2.329 410 L HA 0.516 5.042 4.340 0.310 0.000 0.279 410 L C 0.010 176.985 176.870 0.176 0.000 1.014 410 L CA -0.438 54.498 54.840 0.161 0.000 0.814 410 L CB 1.542 43.814 42.059 0.355 0.000 1.257 410 L HN 0.453 nan 8.230 nan 0.000 0.424 411 D N 0.703 121.163 120.400 0.100 0.000 2.387 411 D HA 0.239 5.065 4.640 0.310 0.000 0.251 411 D C 1.133 177.491 176.300 0.096 0.000 1.141 411 D CA -0.359 53.690 54.000 0.082 0.000 0.987 411 D CB 1.137 41.949 40.800 0.019 0.000 1.116 411 D HN 0.480 nan 8.370 nan 0.000 0.491 412 R N 0.995 121.543 120.500 0.079 0.000 2.096 412 R HA -0.107 4.420 4.340 0.310 0.000 0.235 412 R C 1.045 177.265 176.300 -0.134 0.000 1.127 412 R CA 1.481 57.587 56.100 0.010 0.000 0.968 412 R CB -0.411 29.910 30.300 0.033 0.000 0.861 412 R HN 0.352 nan 8.270 nan 0.000 0.440 413 N N 0.568 119.216 118.700 -0.087 0.000 2.149 413 N HA -0.182 4.744 4.740 0.310 0.000 0.188 413 N C 1.841 177.250 175.510 -0.168 0.000 1.019 413 N CA 1.582 54.570 53.050 -0.105 0.000 0.857 413 N CB -0.061 38.393 38.487 -0.055 0.000 0.997 413 N HN 0.427 nan 8.380 nan 0.000 0.426 414 Q N -0.120 119.563 119.800 -0.195 0.000 2.119 414 Q HA -0.034 4.492 4.340 0.310 0.000 0.201 414 Q C 2.311 178.021 176.000 -0.482 0.000 0.972 414 Q CA 1.096 56.715 55.803 -0.307 0.000 0.847 414 Q CB -0.084 28.477 28.738 -0.294 0.000 0.903 414 Q HN 0.438 nan 8.270 nan 0.000 0.433 415 G N 1.155 109.546 108.800 -0.682 0.000 2.479 415 G HA2 -0.181 3.965 3.960 0.310 0.000 0.220 415 G HA3 -0.181 3.965 3.960 0.310 0.000 0.220 415 G C 0.567 175.104 174.900 -0.605 0.000 1.115 415 G CA 0.311 44.735 45.100 -1.127 0.000 0.757 415 G HN 0.136 nan 8.290 nan 0.000 0.560 419 E N 3.318 123.536 120.200 0.030 0.000 2.384 419 E HA 0.492 5.028 4.350 0.310 0.000 0.266 419 E C 1.160 177.848 176.600 0.146 0.000 1.012 419 E CA 0.531 56.957 56.400 0.043 0.000 0.901 419 E CB 0.901 30.612 29.700 0.019 0.000 0.967 419 E HN 1.699 nan 8.360 nan 0.000 0.435 420 G N 3.294 112.132 108.800 0.063 0.000 2.212 420 G HA2 -0.399 3.747 3.960 0.310 0.000 0.266 420 G HA3 -0.399 3.747 3.960 0.310 0.000 0.266 420 G C 0.659 175.434 174.900 -0.207 0.000 0.978 420 G CA 0.582 45.716 45.100 0.057 0.000 0.632 420 G HN 0.625 nan 8.290 nan 0.000 0.537 421 M N -0.074 119.363 119.600 -0.272 0.000 2.435 421 M HA 0.304 4.970 4.480 0.310 0.000 0.265 421 M C 2.381 178.540 176.300 -0.234 0.000 1.104 421 M CA 1.485 56.515 55.300 -0.451 0.000 1.140 421 M CB 0.087 32.504 32.600 -0.306 0.000 1.372 421 M HN 0.236 nan 8.290 nan 0.000 0.456 422 V N 0.953 120.731 119.914 -0.227 0.000 2.407 422 V HA -0.254 4.052 4.120 0.310 0.000 0.248 422 V C 1.608 177.685 176.094 -0.028 0.000 1.055 422 V CA 2.157 64.353 62.300 -0.174 0.000 1.049 422 V CB -0.354 31.367 31.823 -0.170 0.000 0.662 422 V HN 0.546 nan 8.190 nan 0.000 0.455 423 E N -0.204 119.970 120.200 -0.044 0.000 2.150 423 E HA -0.175 4.361 4.350 0.310 0.000 0.193 423 E C 2.117 178.722 176.600 0.008 0.000 0.985 423 E CA 1.363 57.757 56.400 -0.010 0.000 0.814 423 E CB -0.097 29.599 29.700 -0.006 0.000 0.752 423 E HN 0.511 nan 8.360 nan 0.000 0.466 424 I N 0.234 120.800 120.570 -0.006 0.000 2.286 424 I HA -0.186 4.170 4.170 0.310 0.000 0.245 424 I C 2.084 178.253 176.117 0.086 0.000 1.104 424 I CA 1.315 62.617 61.300 0.003 0.000 1.397 424 I CB -1.045 36.930 38.000 -0.043 0.000 1.072 424 I HN 0.096 nan 8.210 nan 0.000 0.417 425 F N 1.722 121.623 119.950 -0.082 0.000 2.102 425 F HA -0.251 4.436 4.527 0.268 0.000 0.298 425 F C 2.395 178.163 175.800 -0.053 0.000 1.105 425 F CA 1.324 59.294 58.000 -0.050 0.000 1.239 425 F CB -0.211 38.766 39.000 -0.039 0.000 0.991 425 F HN 0.113 nan 8.300 nan 0.000 0.474 426 D N 0.105 120.595 120.400 0.150 0.000 2.133 426 D HA -0.226 4.600 4.640 0.310 0.000 0.195 426 D C 2.239 178.567 176.300 0.047 0.000 0.997 426 D CA 1.533 55.577 54.000 0.072 0.000 0.840 426 D CB -0.421 40.412 40.800 0.054 0.000 0.947 426 D HN 0.282 nan 8.370 nan 0.000 0.452 427 M N -0.268 119.363 119.600 0.052 0.000 2.159 427 M HA -0.090 4.576 4.480 0.310 0.000 0.263 427 M C 2.229 178.554 176.300 0.041 0.000 1.063 427 M CA 0.933 56.288 55.300 0.091 0.000 1.110 427 M CB -0.141 32.484 32.600 0.042 0.000 1.374 427 M HN 0.009 nan 8.290 nan 0.000 0.411 428 L N -0.245 120.940 121.223 -0.063 0.000 2.109 428 L HA -0.147 4.379 4.340 0.310 0.000 0.207 428 L C 2.319 179.087 176.870 -0.169 0.000 1.086 428 L CA 0.821 55.565 54.840 -0.160 0.000 0.760 428 L CB -0.507 41.386 42.059 -0.277 0.000 0.910 428 L HN 0.294 nan 8.230 nan 0.000 0.437 429 L N -0.304 120.847 121.223 -0.120 0.000 2.046 429 L HA -0.199 4.327 4.340 0.310 0.000 0.208 429 L C 2.857 179.677 176.870 -0.083 0.000 1.077 429 L CA 1.159 55.939 54.840 -0.100 0.000 0.747 429 L CB -0.650 41.385 42.059 -0.040 0.000 0.896 429 L HN 0.257 nan 8.230 nan 0.000 0.432 430 A N -0.548 122.243 122.820 -0.049 0.000 1.933 430 A HA -0.184 4.322 4.320 0.310 0.000 0.218 430 A C 2.322 179.852 177.584 -0.091 0.000 1.175 430 A CA 2.215 54.221 52.037 -0.051 0.000 0.628 430 A CB -0.790 18.194 19.000 -0.026 0.000 0.814 430 A HN 0.398 nan 8.150 nan 0.000 0.444 431 T N -0.783 113.705 114.554 -0.109 0.000 2.821 431 T HA -0.099 4.437 4.350 0.310 0.000 0.267 431 T C 2.227 176.694 174.700 -0.389 0.000 1.046 431 T CA 1.534 63.506 62.100 -0.214 0.000 1.139 431 T CB -0.267 68.464 68.868 -0.228 0.000 0.871 431 T HN 0.466 nan 8.240 nan 0.000 0.454 432 S N 0.801 116.306 115.700 -0.325 0.000 2.368 432 S HA -0.100 4.556 4.470 0.310 0.000 0.224 432 S C 2.366 176.909 174.600 -0.096 0.000 1.029 432 S CA 1.306 59.344 58.200 -0.271 0.000 0.988 432 S CB -0.434 62.640 63.200 -0.210 0.000 0.838 432 S HN 0.448 nan 8.310 nan 0.000 0.462 433 S N 1.106 116.761 115.700 -0.076 0.000 2.382 433 S HA -0.070 4.586 4.470 0.310 0.000 0.228 433 S C 1.892 176.504 174.600 0.020 0.000 1.027 433 S CA 1.265 59.449 58.200 -0.026 0.000 0.991 433 S CB -0.385 62.794 63.200 -0.034 0.000 0.823 433 S HN 0.441 nan 8.310 nan 0.000 0.469 434 R N 1.328 121.842 120.500 0.023 0.000 2.081 434 R HA 0.079 4.605 4.340 0.310 0.000 0.235 434 R C 1.758 178.210 176.300 0.254 0.000 1.131 434 R CA 1.463 57.621 56.100 0.097 0.000 0.960 434 R CB -1.013 29.330 30.300 0.071 0.000 0.856 434 R HN 0.505 nan 8.270 nan 0.000 0.436 435 F N -0.091 119.870 119.950 0.018 0.000 2.134 435 F HA -0.192 4.526 4.527 0.318 0.000 0.299 435 F C 2.622 178.437 175.800 0.025 0.000 1.097 435 F CA 1.081 59.110 58.000 0.049 0.000 1.264 435 F CB -0.181 38.864 39.000 0.074 0.000 1.001 435 F HN 0.107 nan 8.300 nan 0.000 0.479 436 R N 0.460 121.076 120.500 0.192 0.000 2.073 436 R HA -0.203 4.323 4.340 0.310 0.000 0.234 436 R C 2.207 178.538 176.300 0.051 0.000 1.134 436 R CA 1.629 57.772 56.100 0.073 0.000 0.952 436 R CB -0.242 30.070 30.300 0.020 0.000 0.850 436 R HN 0.255 nan 8.270 nan 0.000 0.433 437 M N -0.339 119.294 119.600 0.056 0.000 2.080 437 M HA -0.217 4.449 4.480 0.310 0.000 0.260 437 M C 2.171 178.492 176.300 0.036 0.000 1.068 437 M CA 1.846 57.167 55.300 0.035 0.000 1.109 437 M CB -0.130 32.489 32.600 0.032 0.000 1.342 437 M HN 0.192 nan 8.290 nan 0.000 0.405 438 M N -0.739 118.894 119.600 0.055 0.000 2.619 438 M HA -0.017 4.649 4.480 0.310 0.000 0.251 438 M C 0.305 176.617 176.300 0.020 0.000 1.106 438 M CA 0.404 55.725 55.300 0.034 0.000 1.086 438 M CB -0.715 31.907 32.600 0.038 0.000 1.465 438 M HN 0.412 nan 8.290 nan 0.000 0.506 439 N N 2.008 120.726 118.700 0.030 0.000 2.714 439 N HA -0.177 4.749 4.740 0.310 0.000 0.253 439 N C -0.626 174.902 175.510 0.030 0.000 1.024 439 N CA -0.406 52.659 53.050 0.026 0.000 0.726 439 N CB -0.470 38.024 38.487 0.012 0.000 0.908 439 N HN 0.214 nan 8.380 nan 0.000 0.542 440 L N 1.470 122.707 121.223 0.024 0.000 2.540 440 L HA -0.009 4.517 4.340 0.310 0.000 0.276 440 L C 0.359 177.315 176.870 0.143 0.000 1.212 440 L CA 0.902 55.735 54.840 -0.012 0.000 0.893 440 L CB 0.748 42.672 42.059 -0.226 0.000 1.138 440 L HN 0.202 nan 8.230 nan 0.000 0.491 441 Q N 3.529 123.368 119.800 0.065 0.000 2.230 441 Q HA 0.268 4.794 4.340 0.310 0.000 0.248 441 Q C 1.110 177.119 176.000 0.014 0.000 0.915 441 Q CA 0.393 56.264 55.803 0.112 0.000 0.900 441 Q CB 1.316 30.081 28.738 0.044 0.000 1.229 441 Q HN 0.880 nan 8.270 nan 0.000 0.439 442 G N 1.873 110.747 108.800 0.123 0.000 2.469 442 G HA2 -0.314 3.832 3.960 0.310 0.000 0.220 442 G HA3 -0.314 3.832 3.960 0.310 0.000 0.220 442 G C 0.972 175.807 174.900 -0.110 0.000 1.136 442 G CA 0.993 46.038 45.100 -0.091 0.000 0.759 442 G HN 0.562 nan 8.290 nan 0.000 0.562 443 E N 0.423 120.602 120.200 -0.035 0.000 2.150 443 E HA 0.008 4.544 4.350 0.310 0.000 0.193 443 E C 2.448 178.999 176.600 -0.082 0.000 0.985 443 E CA 1.024 57.400 56.400 -0.039 0.000 0.814 443 E CB -0.085 29.615 29.700 0.001 0.000 0.752 443 E HN 0.615 nan 8.360 nan 0.000 0.466 444 E N -0.188 119.955 120.200 -0.095 0.000 2.072 444 E HA -0.151 4.385 4.350 0.310 0.000 0.190 444 E C 1.781 178.272 176.600 -0.182 0.000 0.982 444 E CA 0.728 57.059 56.400 -0.115 0.000 0.803 444 E CB -0.213 29.426 29.700 -0.102 0.000 0.755 444 E HN 0.230 nan 8.360 nan 0.000 0.453 445 F N 2.155 121.834 119.950 -0.452 0.000 2.091 445 F HA -0.258 4.453 4.527 0.306 0.000 0.299 445 F C 2.244 177.813 175.800 -0.385 0.000 1.103 445 F CA 1.739 59.387 58.000 -0.586 0.000 1.228 445 F CB -0.587 37.653 39.000 -1.268 0.000 0.984 445 F HN -0.075 nan 8.300 nan 0.000 0.477 446 V N -1.366 118.184 119.914 -0.608 0.000 2.407 446 V HA -0.257 4.049 4.120 0.310 0.000 0.248 446 V C 2.393 178.301 176.094 -0.310 0.000 1.055 446 V CA 1.723 63.696 62.300 -0.544 0.000 1.049 446 V CB -1.929 29.760 31.823 -0.222 0.000 0.662 446 V HN 0.542 nan 8.190 nan 0.000 0.455 447 C N 0.308 119.480 119.300 -0.213 0.000 2.432 447 C HA -0.036 4.610 4.460 0.310 0.000 0.277 447 C C 2.772 177.684 174.990 -0.131 0.000 1.249 447 C CA 1.392 60.334 59.018 -0.127 0.000 1.725 447 C CB -1.292 26.397 27.740 -0.085 0.000 2.028 447 C HN 0.614 nan 8.230 nan 0.000 0.477 448 L N 0.628 121.744 121.223 -0.178 0.000 2.046 448 L HA -0.180 4.346 4.340 0.310 0.000 0.208 448 L C 2.672 179.463 176.870 -0.130 0.000 1.077 448 L CA 1.647 56.413 54.840 -0.123 0.000 0.747 448 L CB -0.671 41.329 42.059 -0.098 0.000 0.896 448 L HN 0.395 nan 8.230 nan 0.000 0.432 449 K N -0.348 119.881 120.400 -0.286 0.000 2.097 449 K HA -0.155 4.351 4.320 0.310 0.000 0.206 449 K C 2.230 178.859 176.600 0.047 0.000 1.049 449 K CA 1.566 57.712 56.287 -0.235 0.000 0.933 449 K CB 0.061 32.199 32.500 -0.604 0.000 0.717 449 K HN 0.104 nan 8.250 nan 0.000 0.442 450 S N 0.749 116.492 115.700 0.073 0.000 2.387 450 S HA -0.033 4.623 4.470 0.310 0.000 0.226 450 S C 1.783 176.400 174.600 0.028 0.000 1.026 450 S CA 0.939 59.200 58.200 0.101 0.000 0.972 450 S CB -0.151 63.054 63.200 0.009 0.000 0.814 450 S HN 0.259 nan 8.310 nan 0.000 0.477 451 I N 1.328 121.897 120.570 -0.002 0.000 2.208 451 I HA -0.219 4.137 4.170 0.310 0.000 0.245 451 I C 1.949 178.071 176.117 0.009 0.000 1.097 451 I CA 1.224 62.522 61.300 -0.003 0.000 1.363 451 I CB -0.358 37.639 38.000 -0.006 0.000 1.051 451 I HN 0.271 nan 8.210 nan 0.000 0.413 452 I N -0.107 120.475 120.570 0.021 0.000 2.179 452 I HA -0.304 4.052 4.170 0.310 0.000 0.242 452 I C 2.506 178.648 176.117 0.042 0.000 1.088 452 I CA 1.086 62.401 61.300 0.025 0.000 1.357 452 I CB -0.322 37.691 38.000 0.022 0.000 1.051 452 I HN 0.230 nan 8.210 nan 0.000 0.409 453 L N 0.924 122.203 121.223 0.094 0.000 1.990 453 L HA -0.231 4.295 4.340 0.310 0.000 0.213 453 L C 2.245 179.161 176.870 0.077 0.000 1.072 453 L CA 2.063 56.963 54.840 0.101 0.000 0.755 453 L CB -0.527 41.571 42.059 0.064 0.000 0.889 453 L HN 0.149 nan 8.230 nan 0.000 0.432 454 L N -0.856 120.394 121.223 0.045 0.000 2.240 454 L HA -0.065 4.461 4.340 0.310 0.000 0.211 454 L C 2.107 178.936 176.870 -0.068 0.000 1.106 454 L CA 1.100 55.954 54.840 0.023 0.000 0.793 454 L CB -0.552 41.502 42.059 -0.007 0.000 0.927 454 L HN 0.417 nan 8.230 nan 0.000 0.446 455 N N -0.691 117.966 118.700 -0.073 0.000 2.402 455 N HA -0.082 4.844 4.740 0.310 0.000 0.174 455 N C 1.830 177.240 175.510 -0.166 0.000 1.027 455 N CA 0.822 53.792 53.050 -0.133 0.000 0.891 455 N CB 0.243 38.697 38.487 -0.055 0.000 1.016 455 N HN -0.033 nan 8.380 nan 0.000 0.439 456 S N -1.304 114.335 115.700 -0.101 0.000 2.402 456 S HA 0.053 4.709 4.470 0.310 0.000 0.229 456 S C 1.565 176.077 174.600 -0.148 0.000 1.021 456 S CA 1.125 59.271 58.200 -0.090 0.000 0.974 456 S CB -0.264 62.907 63.200 -0.047 0.000 0.800 456 S HN 0.574 nan 8.310 nan 0.000 0.484 457 G N -0.011 108.658 108.800 -0.218 0.000 3.159 457 G HA2 0.136 4.282 3.960 0.310 0.000 0.232 457 G HA3 0.136 4.282 3.960 0.310 0.000 0.232 457 G C 1.042 175.634 174.900 -0.514 0.000 1.116 457 G CA -0.113 44.806 45.100 -0.302 0.000 0.767 457 G HN 0.339 nan 8.290 nan 0.000 0.547 458 V N 0.017 119.597 119.914 -0.558 0.000 2.720 458 V HA -0.028 4.278 4.120 0.310 0.000 0.256 458 V C 1.310 177.058 176.094 -0.576 0.000 1.082 458 V CA 1.194 63.063 62.300 -0.717 0.000 1.101 458 V CB -0.396 31.010 31.823 -0.696 0.000 0.693 458 V HN 0.585 nan 8.190 nan 0.000 0.479 459 Y N -1.319 118.904 120.300 -0.128 0.000 2.720 459 Y HA 0.319 5.055 4.550 0.309 0.000 0.277 459 Y C 1.395 177.279 175.900 -0.026 0.000 1.144 459 Y CA 0.357 58.446 58.100 -0.017 0.000 1.221 459 Y CB 0.897 39.378 38.460 0.035 0.000 1.163 459 Y HN 0.133 nan 8.280 nan 0.000 0.537 460 T N -0.864 113.689 114.554 -0.001 0.000 3.403 460 T HA 0.215 4.751 4.350 0.310 0.000 0.308 460 T C 0.196 174.852 174.700 -0.073 0.000 0.952 460 T CA -0.261 61.872 62.100 0.056 0.000 0.970 460 T CB -0.383 68.554 68.868 0.115 0.000 1.189 460 T HN -0.007 nan 8.240 nan 0.000 0.528 471 E N 1.499 121.674 120.200 -0.043 0.000 2.472 471 E HA -0.109 4.427 4.350 0.310 0.000 0.200 471 E C 1.548 178.160 176.600 0.019 0.000 1.046 471 E CA 1.131 57.519 56.400 -0.019 0.000 0.871 471 E CB -0.054 29.591 29.700 -0.091 0.000 0.806 471 E HN 0.476 nan 8.360 nan 0.000 0.533 472 K N 1.480 121.882 120.400 0.004 0.000 2.103 472 K HA -0.187 4.319 4.320 0.310 0.000 0.204 472 K C 1.780 178.466 176.600 0.142 0.000 1.052 472 K CA 1.592 57.925 56.287 0.076 0.000 0.945 472 K CB -0.111 32.477 32.500 0.147 0.000 0.722 472 K HN 0.104 nan 8.250 nan 0.000 0.443 473 D N -0.344 120.160 120.400 0.173 0.000 2.219 473 D HA -0.227 4.599 4.640 0.310 0.000 0.205 473 D C 1.916 178.321 176.300 0.174 0.000 0.970 473 D CA 1.180 55.307 54.000 0.212 0.000 0.851 473 D CB -0.023 40.868 40.800 0.153 0.000 0.943 473 D HN 0.386 nan 8.370 nan 0.000 0.488 474 H N -0.007 119.085 119.070 0.037 0.000 2.357 474 H HA 0.002 4.744 4.556 0.310 0.000 0.301 474 H C 1.916 177.247 175.328 0.004 0.000 1.082 474 H CA 1.748 57.802 56.048 0.011 0.000 1.342 474 H CB -0.302 29.446 29.762 -0.024 0.000 1.389 474 H HN 0.244 nan 8.280 nan 0.000 0.511 475 I N -0.398 120.104 120.570 -0.113 0.000 2.208 475 I HA -0.306 4.050 4.170 0.310 0.000 0.245 475 I C 1.940 177.933 176.117 -0.206 0.000 1.097 475 I CA 1.757 62.931 61.300 -0.209 0.000 1.363 475 I CB -0.383 37.514 38.000 -0.170 0.000 1.051 475 I HN 0.417 nan 8.210 nan 0.000 0.413 476 H N -0.105 118.954 119.070 -0.018 0.000 2.462 476 H HA 0.017 4.759 4.556 0.310 0.000 0.292 476 H C 2.209 177.523 175.328 -0.023 0.000 1.049 476 H CA 0.530 56.579 56.048 0.001 0.000 1.334 476 H CB 0.188 29.982 29.762 0.054 0.000 1.404 476 H HN 0.085 nan 8.280 nan 0.000 0.544 477 R N 0.229 120.764 120.500 0.057 0.000 2.090 477 R HA -0.052 4.474 4.340 0.310 0.000 0.228 477 R C 2.210 178.478 176.300 -0.053 0.000 1.110 477 R CA 0.634 56.740 56.100 0.010 0.000 0.973 477 R CB -0.637 29.674 30.300 0.019 0.000 0.869 477 R HN 0.244 nan 8.270 nan 0.000 0.440 478 V N 1.622 121.444 119.914 -0.155 0.000 2.358 478 V HA -0.173 4.133 4.120 0.310 0.000 0.246 478 V C 2.544 178.595 176.094 -0.072 0.000 1.047 478 V CA 1.291 63.502 62.300 -0.148 0.000 1.035 478 V CB -0.512 31.168 31.823 -0.239 0.000 0.658 478 V HN 0.159 nan 8.190 nan 0.000 0.452 479 L N -0.053 121.140 121.223 -0.051 0.000 2.013 479 L HA -0.243 4.283 4.340 0.310 0.000 0.212 479 L C 2.432 179.310 176.870 0.015 0.000 1.073 479 L CA 1.788 56.625 54.840 -0.006 0.000 0.753 479 L CB -0.750 41.327 42.059 0.031 0.000 0.890 479 L HN 0.352 nan 8.230 nan 0.000 0.432 480 D N -0.128 120.289 120.400 0.028 0.000 2.149 480 D HA -0.169 4.657 4.640 0.310 0.000 0.198 480 D C 2.201 178.507 176.300 0.010 0.000 0.990 480 D CA 1.021 55.038 54.000 0.027 0.000 0.839 480 D CB -0.101 40.719 40.800 0.034 0.000 0.948 480 D HN 0.244 nan 8.370 nan 0.000 0.460 481 K N 0.344 120.740 120.400 -0.006 0.000 2.097 481 K HA -0.075 4.431 4.320 0.310 0.000 0.206 481 K C 2.327 178.917 176.600 -0.016 0.000 1.049 481 K CA 0.567 56.845 56.287 -0.015 0.000 0.933 481 K CB -0.147 32.336 32.500 -0.028 0.000 0.717 481 K HN 0.288 nan 8.250 nan 0.000 0.442 482 I N 0.800 121.359 120.570 -0.017 0.000 2.286 482 I HA -0.209 4.147 4.170 0.310 0.000 0.245 482 I C 2.212 178.327 176.117 -0.003 0.000 1.104 482 I CA 1.068 62.358 61.300 -0.017 0.000 1.397 482 I CB -0.623 37.363 38.000 -0.024 0.000 1.072 482 I HN 0.093 nan 8.210 nan 0.000 0.417 483 T N 0.455 115.014 114.554 0.008 0.000 2.665 483 T HA -0.215 4.321 4.350 0.310 0.000 0.268 483 T C 1.498 176.212 174.700 0.024 0.000 1.035 483 T CA 1.853 63.964 62.100 0.019 0.000 1.151 483 T CB -0.372 68.512 68.868 0.027 0.000 0.862 483 T HN 0.312 nan 8.240 nan 0.000 0.438 484 D N 0.668 121.080 120.400 0.021 0.000 2.144 484 D HA -0.061 4.765 4.640 0.310 0.000 0.199 484 D C 2.333 178.658 176.300 0.042 0.000 0.984 484 D CA 1.160 55.177 54.000 0.028 0.000 0.834 484 D CB -0.624 40.183 40.800 0.011 0.000 0.955 484 D HN 0.344 nan 8.370 nan 0.000 0.465 485 T N 0.849 115.415 114.554 0.021 0.000 2.777 485 T HA -0.037 4.499 4.350 0.310 0.000 0.266 485 T C 2.213 176.954 174.700 0.070 0.000 1.040 485 T CA 0.417 62.536 62.100 0.032 0.000 1.141 485 T CB -0.210 68.655 68.868 -0.005 0.000 0.868 485 T HN 0.112 nan 8.240 nan 0.000 0.444 486 L N 0.516 121.761 121.223 0.037 0.000 2.046 486 L HA -0.079 4.447 4.340 0.310 0.000 0.208 486 L C 2.456 179.349 176.870 0.040 0.000 1.077 486 L CA 0.902 55.758 54.840 0.026 0.000 0.747 486 L CB -0.470 41.594 42.059 0.008 0.000 0.896 486 L HN 0.245 nan 8.230 nan 0.000 0.432 487 I N -0.613 119.988 120.570 0.053 0.000 2.226 487 I HA -0.318 4.038 4.170 0.310 0.000 0.245 487 I C 2.505 178.658 176.117 0.060 0.000 1.100 487 I CA 1.678 63.008 61.300 0.049 0.000 1.374 487 I CB -1.211 36.821 38.000 0.054 0.000 1.057 487 I HN 0.388 nan 8.210 nan 0.000 0.413 488 H N 1.280 120.349 119.070 -0.002 0.000 2.319 488 H HA -0.153 4.589 4.556 0.310 0.000 0.299 488 H C 2.287 177.612 175.328 -0.005 0.000 1.092 488 H CA 1.796 57.842 56.048 -0.003 0.000 1.302 488 H CB -0.215 29.545 29.762 -0.002 0.000 1.373 488 H HN 0.180 nan 8.280 nan 0.000 0.497 489 L N -0.466 120.783 121.223 0.044 0.000 2.043 489 L HA -0.251 4.275 4.340 0.310 0.000 0.212 489 L C 2.635 179.465 176.870 -0.067 0.000 1.075 489 L CA 1.848 56.676 54.840 -0.021 0.000 0.752 489 L CB -0.338 41.734 42.059 0.023 0.000 0.891 489 L HN 0.451 nan 8.230 nan 0.000 0.432 490 M N -1.407 118.167 119.600 -0.044 0.000 2.200 490 M HA -0.111 4.555 4.480 0.310 0.000 0.265 490 M C 2.448 178.708 176.300 -0.067 0.000 1.066 490 M CA 1.499 56.772 55.300 -0.046 0.000 1.127 490 M CB -0.397 32.186 32.600 -0.028 0.000 1.379 490 M HN 0.290 nan 8.290 nan 0.000 0.420 491 A N 0.467 123.236 122.820 -0.085 0.000 1.930 491 A HA -0.181 4.325 4.320 0.310 0.000 0.217 491 A C 2.132 179.642 177.584 -0.124 0.000 1.175 491 A CA 1.762 53.743 52.037 -0.094 0.000 0.627 491 A CB -0.553 18.393 19.000 -0.089 0.000 0.815 491 A HN 0.433 nan 8.150 nan 0.000 0.443 492 K N -0.412 119.874 120.400 -0.190 0.000 2.288 492 K HA 0.086 4.592 4.320 0.310 0.000 0.201 492 K C 1.644 178.185 176.600 -0.099 0.000 1.048 492 K CA 0.877 57.057 56.287 -0.179 0.000 0.956 492 K CB -0.192 32.170 32.500 -0.229 0.000 0.746 492 K HN 0.373 nan 8.250 nan 0.000 0.461 493 A N -0.129 122.643 122.820 -0.080 0.000 2.251 493 A HA 0.225 4.731 4.320 0.310 0.000 0.209 493 A C 1.255 178.812 177.584 -0.043 0.000 1.187 493 A CA 0.713 52.720 52.037 -0.050 0.000 0.823 493 A CB -0.193 18.784 19.000 -0.039 0.000 0.846 493 A HN 0.487 nan 8.150 nan 0.000 0.486 494 G N -1.812 106.958 108.800 -0.051 0.000 2.159 494 G HA2 -0.153 3.993 3.960 0.310 0.000 0.227 494 G HA3 -0.153 3.993 3.960 0.310 0.000 0.227 494 G C -0.099 174.776 174.900 -0.041 0.000 0.986 494 G CA 0.045 45.120 45.100 -0.042 0.000 0.651 494 G HN 0.311 nan 8.290 nan 0.000 0.523 495 L N 2.312 123.507 121.223 -0.047 0.000 2.439 495 L HA 0.519 5.045 4.340 0.310 0.000 0.269 495 L C 1.739 178.576 176.870 -0.055 0.000 1.179 495 L CA 0.825 55.635 54.840 -0.050 0.000 0.828 495 L CB 0.660 42.687 42.059 -0.054 0.000 1.106 495 L HN 0.451 nan 8.230 nan 0.000 0.467 496 T N -0.493 114.024 114.554 -0.062 0.000 2.726 496 T HA 0.176 4.712 4.350 0.310 0.000 0.294 496 T C 1.300 175.947 174.700 -0.088 0.000 1.013 496 T CA -0.615 61.446 62.100 -0.065 0.000 0.996 496 T CB 0.444 69.275 68.868 -0.063 0.000 1.016 496 T HN 0.313 nan 8.240 nan 0.000 0.529 497 L N 0.596 121.773 121.223 -0.077 0.000 2.012 497 L HA -0.057 4.469 4.340 0.310 0.000 0.210 497 L C 3.124 179.857 176.870 -0.227 0.000 1.073 497 L CA 1.812 56.603 54.840 -0.082 0.000 0.748 497 L CB -1.293 40.753 42.059 -0.022 0.000 0.891 497 L HN 0.871 nan 8.230 nan 0.000 0.431 498 Q N -0.940 118.687 119.800 -0.288 0.000 2.061 498 Q HA -0.277 4.249 4.340 0.310 0.000 0.204 498 Q C 2.209 177.819 176.000 -0.651 0.000 0.984 498 Q CA 1.955 57.383 55.803 -0.625 0.000 0.846 498 Q CB -0.039 28.551 28.738 -0.247 0.000 0.902 498 Q HN 0.591 nan 8.270 nan 0.000 0.421 499 Q N -0.331 119.292 119.800 -0.295 0.000 2.124 499 Q HA -0.215 4.311 4.340 0.310 0.000 0.202 499 Q C 2.132 178.040 176.000 -0.153 0.000 0.977 499 Q CA 1.521 57.217 55.803 -0.180 0.000 0.850 499 Q CB 0.001 28.677 28.738 -0.103 0.000 0.901 499 Q HN 0.496 nan 8.270 nan 0.000 0.429 500 Q N -0.221 119.487 119.800 -0.152 0.000 2.050 500 Q HA -0.196 4.330 4.340 0.310 0.000 0.202 500 Q C 2.152 178.142 176.000 -0.018 0.000 0.980 500 Q CA 1.633 57.393 55.803 -0.071 0.000 0.840 500 Q CB -0.338 28.374 28.738 -0.044 0.000 0.898 500 Q HN 0.718 nan 8.270 nan 0.000 0.424 501 H N -0.221 118.850 119.070 0.002 0.000 2.423 501 H HA -0.050 4.691 4.556 0.310 0.000 0.297 501 H C 1.645 176.976 175.328 0.005 0.000 1.075 501 H CA 0.944 56.995 56.048 0.005 0.000 1.342 501 H CB 0.017 29.782 29.762 0.006 0.000 1.395 501 H HN 0.298 nan 8.280 nan 0.000 0.530 502 Q N 0.668 120.552 119.800 0.141 0.000 2.123 502 Q HA -0.069 4.457 4.340 0.310 0.000 0.199 502 Q C 2.560 178.599 176.000 0.065 0.000 0.966 502 Q CA 0.935 56.825 55.803 0.144 0.000 0.845 502 Q CB 0.051 28.821 28.738 0.054 0.000 0.907 502 Q HN 0.439 nan 8.270 nan 0.000 0.439 503 R N 0.517 121.031 120.500 0.024 0.000 2.090 503 R HA -0.124 4.402 4.340 0.310 0.000 0.228 503 R C 2.214 178.529 176.300 0.025 0.000 1.110 503 R CA 0.571 56.680 56.100 0.015 0.000 0.973 503 R CB -0.131 30.166 30.300 -0.007 0.000 0.869 503 R HN 0.180 nan 8.270 nan 0.000 0.440 504 L N 0.835 122.081 121.223 0.039 0.000 2.012 504 L HA -0.125 4.401 4.340 0.310 0.000 0.210 504 L C 2.243 179.141 176.870 0.046 0.000 1.073 504 L CA 2.316 57.181 54.840 0.042 0.000 0.748 504 L CB -0.780 41.314 42.059 0.058 0.000 0.891 504 L HN 0.237 nan 8.230 nan 0.000 0.431 505 A N -1.256 121.601 122.820 0.061 0.000 1.902 505 A HA -0.274 4.232 4.320 0.310 0.000 0.217 505 A C 2.212 179.824 177.584 0.047 0.000 1.181 505 A CA 1.864 53.932 52.037 0.052 0.000 0.623 505 A CB -0.651 18.383 19.000 0.056 0.000 0.818 505 A HN 0.663 nan 8.150 nan 0.000 0.443 506 Q N -0.522 119.306 119.800 0.045 0.000 2.135 506 Q HA -0.101 4.425 4.340 0.310 0.000 0.204 506 Q C 2.032 178.062 176.000 0.049 0.000 0.981 506 Q CA 1.516 57.345 55.803 0.043 0.000 0.856 506 Q CB -0.309 28.450 28.738 0.035 0.000 0.902 506 Q HN 0.703 nan 8.270 nan 0.000 0.425 507 L N -0.207 121.038 121.223 0.036 0.000 2.072 507 L HA -0.152 4.374 4.340 0.310 0.000 0.205 507 L C 2.089 178.991 176.870 0.054 0.000 1.079 507 L CA 0.826 55.685 54.840 0.032 0.000 0.752 507 L CB -0.257 41.800 42.059 -0.004 0.000 0.906 507 L HN 0.254 nan 8.230 nan 0.000 0.436 508 L N -0.748 120.504 121.223 0.048 0.000 2.240 508 L HA -0.136 4.390 4.340 0.310 0.000 0.211 508 L C 2.352 179.262 176.870 0.066 0.000 1.106 508 L CA 0.632 55.505 54.840 0.054 0.000 0.793 508 L CB -0.304 41.783 42.059 0.047 0.000 0.927 508 L HN 0.269 nan 8.230 nan 0.000 0.446 509 L N 0.436 121.697 121.223 0.064 0.000 2.201 509 L HA -0.151 4.375 4.340 0.310 0.000 0.212 509 L C 2.486 179.410 176.870 0.089 0.000 1.105 509 L CA 0.887 55.766 54.840 0.065 0.000 0.775 509 L CB -0.355 41.733 42.059 0.048 0.000 0.913 509 L HN 0.351 nan 8.230 nan 0.000 0.440 510 I N -3.645 116.993 120.570 0.114 0.000 2.756 510 I HA -0.200 4.156 4.170 0.310 0.000 0.262 510 I C 2.121 178.341 176.117 0.171 0.000 1.225 510 I CA 0.732 62.131 61.300 0.164 0.000 1.472 510 I CB -0.374 37.770 38.000 0.240 0.000 1.094 510 I HN 0.155 nan 8.210 nan 0.000 0.454 511 L N 1.289 122.590 121.223 0.129 0.000 2.201 511 L HA -0.119 4.407 4.340 0.310 0.000 0.212 511 L C 2.893 179.818 176.870 0.091 0.000 1.105 511 L CA 1.673 56.575 54.840 0.102 0.000 0.775 511 L CB -1.160 40.945 42.059 0.075 0.000 0.913 511 L HN 0.365 nan 8.230 nan 0.000 0.440 512 S N -1.624 114.136 115.700 0.099 0.000 2.382 512 S HA -0.247 4.409 4.470 0.310 0.000 0.228 512 S C 2.194 176.869 174.600 0.125 0.000 1.027 512 S CA 1.176 59.432 58.200 0.094 0.000 0.991 512 S CB -0.336 62.912 63.200 0.080 0.000 0.823 512 S HN 0.613 nan 8.310 nan 0.000 0.469 513 H N 0.108 119.206 119.070 0.047 0.000 2.403 513 H HA 0.101 4.851 4.556 0.323 0.000 0.298 513 H C 2.099 177.466 175.328 0.065 0.000 1.059 513 H CA 1.405 57.487 56.048 0.056 0.000 1.363 513 H CB -0.088 29.691 29.762 0.028 0.000 1.410 513 H HN 0.436 nan 8.280 nan 0.000 0.528 514 I N 0.524 121.128 120.570 0.057 0.000 2.226 514 I HA -0.269 4.087 4.170 0.310 0.000 0.245 514 I C 2.831 178.908 176.117 -0.065 0.000 1.100 514 I CA 1.089 62.374 61.300 -0.025 0.000 1.374 514 I CB -0.168 37.850 38.000 0.030 0.000 1.057 514 I HN 0.120 nan 8.210 nan 0.000 0.413 515 R N 0.488 120.978 120.500 -0.016 0.000 2.083 515 R HA -0.273 4.253 4.340 0.310 0.000 0.237 515 R C 2.382 178.658 176.300 -0.040 0.000 1.137 515 R CA 1.992 58.078 56.100 -0.024 0.000 0.951 515 R CB -0.751 29.562 30.300 0.021 0.000 0.851 515 R HN 0.393 nan 8.270 nan 0.000 0.434 516 H N -0.226 118.768 119.070 -0.128 0.000 2.290 516 H HA -0.096 4.667 4.556 0.344 0.000 0.298 516 H C 1.869 177.079 175.328 -0.198 0.000 1.087 516 H CA 2.707 58.663 56.048 -0.152 0.000 1.291 516 H CB -0.194 29.460 29.762 -0.180 0.000 1.369 516 H HN 0.206 nan 8.280 nan 0.000 0.492 517 M N -0.962 118.454 119.600 -0.307 0.000 2.149 517 M HA -0.200 4.466 4.480 0.310 0.000 0.261 517 M C 2.655 178.792 176.300 -0.272 0.000 1.064 517 M CA 1.738 56.844 55.300 -0.325 0.000 1.102 517 M CB -0.308 32.123 32.600 -0.283 0.000 1.369 517 M HN 0.311 nan 8.290 nan 0.000 0.408 518 S N 0.709 116.263 115.700 -0.244 0.000 2.356 518 S HA -0.164 4.492 4.470 0.310 0.000 0.223 518 S C 1.422 175.860 174.600 -0.270 0.000 1.032 518 S CA 1.910 59.945 58.200 -0.275 0.000 1.005 518 S CB -0.474 62.565 63.200 -0.269 0.000 0.867 518 S HN 0.540 nan 8.310 nan 0.000 0.449 519 N N 0.576 119.142 118.700 -0.225 0.000 2.036 519 N HA -0.136 4.790 4.740 0.310 0.000 0.195 519 N C 1.851 177.242 175.510 -0.197 0.000 1.037 519 N CA 1.454 54.391 53.050 -0.188 0.000 0.855 519 N CB -0.104 38.294 38.487 -0.148 0.000 1.033 519 N HN 0.270 nan 8.380 nan 0.000 0.423 520 K N 0.596 120.833 120.400 -0.272 0.000 2.026 520 K HA -0.048 4.458 4.320 0.310 0.000 0.208 520 K C 2.202 178.739 176.600 -0.105 0.000 1.048 520 K CA 1.152 57.315 56.287 -0.206 0.000 0.929 520 K CB -0.970 31.359 32.500 -0.285 0.000 0.713 520 K HN 0.278 nan 8.250 nan 0.000 0.439 521 G N 1.081 109.801 108.800 -0.132 0.000 2.432 521 G HA2 -0.270 3.876 3.960 0.310 0.000 0.219 521 G HA3 -0.270 3.876 3.960 0.310 0.000 0.219 521 G C 1.619 176.506 174.900 -0.021 0.000 1.135 521 G CA 0.966 46.030 45.100 -0.060 0.000 0.767 521 G HN 0.213 nan 8.290 nan 0.000 0.550 522 M N 0.268 119.801 119.600 -0.112 0.000 2.200 522 M HA 0.112 4.778 4.480 0.310 0.000 0.265 522 M C 2.282 178.595 176.300 0.021 0.000 1.066 522 M CA 1.093 56.335 55.300 -0.097 0.000 1.127 522 M CB -0.087 32.364 32.600 -0.248 0.000 1.379 522 M HN 0.081 nan 8.290 nan 0.000 0.420 523 E N -1.052 119.158 120.200 0.016 0.000 2.150 523 E HA -0.224 4.312 4.350 0.310 0.000 0.193 523 E C 2.062 178.745 176.600 0.139 0.000 0.985 523 E CA 1.051 57.495 56.400 0.074 0.000 0.814 523 E CB -0.608 29.111 29.700 0.033 0.000 0.752 523 E HN 0.680 nan 8.360 nan 0.000 0.466 524 H N 0.564 119.654 119.070 0.034 0.000 2.357 524 H HA -0.090 4.459 4.556 -0.011 0.000 0.301 524 H C 2.242 177.605 175.328 0.058 0.000 1.082 524 H CA 0.990 57.061 56.048 0.039 0.000 1.342 524 H CB 0.105 29.877 29.762 0.017 0.000 1.389 524 H HN 0.082 nan 8.280 nan 0.000 0.511 525 L N 0.806 122.064 121.223 0.059 0.000 2.012 525 L HA -0.214 4.312 4.340 0.310 0.000 0.210 525 L C 2.466 179.353 176.870 0.027 0.000 1.073 525 L CA 1.875 56.737 54.840 0.037 0.000 0.748 525 L CB -1.319 40.825 42.059 0.141 0.000 0.891 525 L HN 0.286 nan 8.230 nan 0.000 0.431 526 Y N -0.054 120.232 120.300 -0.023 0.000 2.224 526 Y HA -0.259 4.461 4.550 0.283 0.000 0.289 526 Y C 2.761 178.633 175.900 -0.047 0.000 1.146 526 Y CA 1.869 59.961 58.100 -0.014 0.000 1.182 526 Y CB -0.434 38.032 38.460 0.010 0.000 0.983 526 Y HN 0.456 nan 8.280 nan 0.000 0.524 527 S N -0.592 115.073 115.700 -0.058 0.000 2.423 527 S HA -0.166 4.490 4.470 0.310 0.000 0.231 527 S C 1.837 176.299 174.600 -0.229 0.000 1.014 527 S CA 1.241 59.349 58.200 -0.154 0.000 0.965 527 S CB -0.410 62.747 63.200 -0.071 0.000 0.785 527 S HN 0.409 nan 8.310 nan 0.000 0.495 528 M N 1.573 121.019 119.600 -0.257 0.000 2.288 528 M HA 0.216 4.882 4.480 0.310 0.000 0.266 528 M C 1.351 177.550 176.300 -0.169 0.000 1.072 528 M CA 0.837 56.007 55.300 -0.217 0.000 1.132 528 M CB -1.142 31.321 32.600 -0.229 0.000 1.386 528 M HN 0.462 nan 8.290 nan 0.000 0.432 532 N N 1.386 120.034 118.700 -0.087 0.000 2.740 532 N HA -0.147 4.779 4.740 0.310 0.000 0.248 532 N C 0.464 175.946 175.510 -0.047 0.000 1.062 532 N CA 0.861 53.873 53.050 -0.063 0.000 0.704 532 N CB -1.427 37.029 38.487 -0.053 0.000 0.968 532 N HN 0.089 nan 8.380 nan 0.000 0.547 533 V N -1.554 118.329 119.914 -0.052 0.000 2.307 533 V HA -0.021 4.285 4.120 0.310 0.000 0.245 533 V C 1.201 177.281 176.094 -0.022 0.000 1.045 533 V CA 1.866 64.144 62.300 -0.036 0.000 1.024 533 V CB -0.068 31.729 31.823 -0.043 0.000 0.651 533 V HN 0.330 nan 8.190 nan 0.000 0.449 534 V N -0.564 119.335 119.914 -0.024 0.000 3.012 534 V HA 0.485 4.792 4.120 0.310 0.000 0.307 534 V C -2.760 173.326 176.094 -0.013 0.000 1.166 534 V CA -1.968 60.325 62.300 -0.011 0.000 0.974 534 V CB 2.401 34.224 31.823 0.000 0.000 1.040 534 V HN 0.248 nan 8.190 nan 0.000 0.428 535 P HA 0.254 nan 4.420 nan 0.000 0.266 535 P C -1.040 176.258 177.300 -0.003 0.000 1.215 535 P CA -0.194 62.902 63.100 -0.007 0.000 0.763 535 P CB 0.113 31.811 31.700 -0.003 0.000 0.806 536 L N 2.873 124.092 121.223 -0.007 0.000 2.305 536 L HA 0.203 4.729 4.340 0.310 0.000 0.281 536 L C 1.117 177.982 176.870 -0.008 0.000 1.085 536 L CA -0.089 54.749 54.840 -0.003 0.000 0.813 536 L CB 0.607 42.665 42.059 -0.002 0.000 1.157 536 L HN 0.459 nan 8.230 nan 0.000 0.436 537 S N 1.788 117.482 115.700 -0.009 0.000 2.576 537 S HA 0.029 4.685 4.470 0.310 0.000 0.272 537 S C 0.828 175.411 174.600 -0.029 0.000 1.352 537 S CA -0.450 57.740 58.200 -0.016 0.000 1.021 537 S CB 0.717 63.907 63.200 -0.017 0.000 0.887 537 S HN 0.573 nan 8.310 nan 0.000 0.542 538 D N 0.769 121.153 120.400 -0.027 0.000 2.117 538 D HA -0.094 4.732 4.640 0.310 0.000 0.197 538 D C 1.779 178.048 176.300 -0.053 0.000 0.987 538 D CA 1.044 55.026 54.000 -0.030 0.000 0.829 538 D CB -0.448 40.340 40.800 -0.021 0.000 0.961 538 D HN 0.487 nan 8.370 nan 0.000 0.460 539 L N 0.605 121.786 121.223 -0.069 0.000 2.017 539 L HA -0.098 4.428 4.340 0.310 0.000 0.208 539 L C 2.078 178.834 176.870 -0.190 0.000 1.073 539 L CA 1.300 56.073 54.840 -0.111 0.000 0.745 539 L CB -0.792 41.205 42.059 -0.102 0.000 0.894 539 L HN -0.034 nan 8.230 nan 0.000 0.432 540 L N -0.766 120.348 121.223 -0.182 0.000 2.042 540 L HA -0.197 4.329 4.340 0.310 0.000 0.210 540 L C 2.419 179.184 176.870 -0.175 0.000 1.076 540 L CA 1.780 56.469 54.840 -0.252 0.000 0.749 540 L CB -0.705 41.278 42.059 -0.126 0.000 0.893 540 L HN 0.311 nan 8.230 nan 0.000 0.432 541 L N -0.931 120.244 121.223 -0.080 0.000 2.042 541 L HA -0.259 4.268 4.340 0.310 0.000 0.210 541 L C 2.515 179.375 176.870 -0.016 0.000 1.076 541 L CA 1.561 56.389 54.840 -0.020 0.000 0.749 541 L CB -0.394 41.661 42.059 -0.006 0.000 0.893 541 L HN 0.356 nan 8.230 nan 0.000 0.432 542 E N -0.844 119.323 120.200 -0.055 0.000 2.106 542 E HA -0.219 4.317 4.350 0.310 0.000 0.192 542 E C 2.242 178.808 176.600 -0.057 0.000 0.984 542 E CA 0.996 57.371 56.400 -0.040 0.000 0.806 542 E CB 0.015 29.686 29.700 -0.048 0.000 0.750 542 E HN 0.358 nan 8.360 nan 0.000 0.458 543 M N 0.330 119.808 119.600 -0.202 0.000 2.229 543 M HA -0.104 4.562 4.480 0.310 0.000 0.264 543 M C 2.278 178.643 176.300 0.108 0.000 1.063 543 M CA 1.124 56.220 55.300 -0.340 0.000 1.114 543 M CB -0.717 31.126 32.600 -1.261 0.000 1.387 543 M HN 0.203 nan 8.290 nan 0.000 0.420 544 L N -0.152 121.144 121.223 0.122 0.000 2.072 544 L HA -0.190 4.336 4.340 0.310 0.000 0.205 544 L C 1.554 178.588 176.870 0.273 0.000 1.079 544 L CA 1.414 56.439 54.840 0.308 0.000 0.752 544 L CB -0.343 41.856 42.059 0.233 0.000 0.906 544 L HN 0.212 nan 8.230 nan 0.000 0.436 545 D N 0.190 120.697 120.400 0.179 0.000 2.312 545 D HA -0.077 4.750 4.640 0.310 0.000 0.211 545 D C 2.046 178.425 176.300 0.131 0.000 0.964 545 D CA 0.987 55.076 54.000 0.147 0.000 0.877 545 D CB 0.205 41.068 40.800 0.105 0.000 0.924 545 D HN 0.368 nan 8.370 nan 0.000 0.515 546 A N 0.172 123.083 122.820 0.152 0.000 2.125 546 A HA -0.169 4.337 4.320 0.310 0.000 0.219 546 A C 1.616 179.213 177.584 0.022 0.000 1.156 546 A CA 0.992 53.081 52.037 0.087 0.000 0.671 546 A CB -0.583 18.463 19.000 0.077 0.000 0.794 546 A HN 0.359 nan 8.150 nan 0.000 0.459 547 H N -2.004 117.117 119.070 0.084 0.000 2.575 547 H HA 0.199 4.954 4.556 0.331 0.000 0.267 547 H C 0.961 176.285 175.328 -0.007 0.000 0.966 547 H CA 0.566 56.640 56.048 0.044 0.000 1.165 547 H CB 0.379 30.175 29.762 0.057 0.000 1.433 547 H HN 0.527 nan 8.280 nan 0.000 0.544 548 R N 0.000 120.545 120.500 0.074 0.000 2.786 548 R HA 0.000 4.526 4.340 0.310 0.000 0.208 548 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 548 R CB 0.000 30.230 30.300 -0.116 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535