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 3jz9_1_A DATA FIRST_RESID 337 DATA SEQUENCE GHXVTRIENL ENAKKLWDNA NSXLEKGNIS GYLKAANELH KFXKEKNLKE DATA SEQUENCE DDLRPELSDK TISPKGYAIL QSLWGAASDY SRAAATLTES TVEPGLVSAV DATA SEQUENCE NKXSAFFXDC KLSPNERATP DPDFKVGKSK ILVGIXQFIK DVADPTSKIW DATA SEQUENCE XHNTKALXNH KIAAIQKLER SNNVNDETLE SVLSSKGENL SEYLSYK 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 337 G HA2 0.000 nan 3.960 nan 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 337 G C 0.000 174.926 174.900 0.044 0.000 0.946 337 G CA 0.000 45.128 45.100 0.047 0.000 0.502 341 T N 0.647 115.198 114.554 -0.005 0.000 2.746 341 T HA -0.229 4.122 4.350 0.001 0.000 0.267 341 T C 1.760 176.480 174.700 0.034 0.000 1.039 341 T CA 2.322 64.438 62.100 0.026 0.000 1.142 341 T CB -0.158 68.736 68.868 0.044 0.000 0.866 341 T HN 0.411 nan 8.240 nan 0.000 0.444 342 R N 0.553 121.061 120.500 0.014 0.000 2.081 342 R HA -0.009 4.331 4.340 0.001 0.000 0.235 342 R C 2.348 178.667 176.300 0.032 0.000 1.131 342 R CA 1.247 57.361 56.100 0.024 0.000 0.960 342 R CB -0.451 29.852 30.300 0.006 0.000 0.856 342 R HN 0.387 nan 8.270 nan 0.000 0.436 343 I N 0.721 121.296 120.570 0.009 0.000 2.163 343 I HA -0.294 3.876 4.170 0.001 0.000 0.243 343 I C 2.040 178.180 176.117 0.039 0.000 1.085 343 I CA 1.689 62.998 61.300 0.015 0.000 1.347 343 I CB -0.267 37.731 38.000 -0.004 0.000 1.044 343 I HN 0.329 nan 8.210 nan 0.000 0.408 344 E N 0.566 120.794 120.200 0.046 0.000 2.072 344 E HA -0.186 4.164 4.350 0.001 0.000 0.191 344 E C 1.905 178.573 176.600 0.115 0.000 0.985 344 E CA 1.027 57.466 56.400 0.064 0.000 0.801 344 E CB -0.124 29.611 29.700 0.058 0.000 0.750 344 E HN 0.464 nan 8.360 nan 0.000 0.452 345 N N 0.854 119.646 118.700 0.152 0.000 2.166 345 N HA -0.126 4.614 4.740 0.001 0.000 0.186 345 N C 1.901 177.590 175.510 0.298 0.000 1.019 345 N CA 0.843 54.069 53.050 0.294 0.000 0.856 345 N CB -0.197 38.413 38.487 0.206 0.000 0.993 345 N HN 0.157 nan 8.380 nan 0.000 0.426 346 L N 1.063 122.387 121.223 0.169 0.000 2.141 346 L HA -0.112 4.228 4.340 0.001 0.000 0.209 346 L C 2.144 179.066 176.870 0.087 0.000 1.094 346 L CA 0.987 55.904 54.840 0.129 0.000 0.763 346 L CB -0.259 41.840 42.059 0.067 0.000 0.908 346 L HN 0.152 nan 8.230 nan 0.000 0.437 347 E N -0.032 120.206 120.200 0.064 0.000 2.051 347 E HA -0.260 4.091 4.350 0.001 0.000 0.192 347 E C 1.867 178.477 176.600 0.016 0.000 0.991 347 E CA 1.559 57.979 56.400 0.033 0.000 0.799 347 E CB -0.056 29.659 29.700 0.025 0.000 0.748 347 E HN 0.364 nan 8.360 nan 0.000 0.449 348 N N 0.111 118.809 118.700 -0.003 0.000 2.188 348 N HA -0.120 4.621 4.740 0.001 0.000 0.184 348 N C 1.554 176.946 175.510 -0.196 0.000 1.018 348 N CA 1.354 54.320 53.050 -0.140 0.000 0.858 348 N CB -0.089 38.236 38.487 -0.269 0.000 0.989 348 N HN 0.150 nan 8.380 nan 0.000 0.426 349 A N 0.717 123.511 122.820 -0.044 0.000 1.933 349 A HA -0.179 4.142 4.320 0.001 0.000 0.218 349 A C 2.115 179.778 177.584 0.132 0.000 1.175 349 A CA 1.614 53.706 52.037 0.092 0.000 0.628 349 A CB -0.703 18.486 19.000 0.314 0.000 0.814 349 A HN 0.434 nan 8.150 nan 0.000 0.444 350 K N 0.044 120.500 120.400 0.093 0.000 2.063 350 K HA -0.196 4.124 4.320 0.001 0.000 0.208 350 K C 1.975 178.673 176.600 0.164 0.000 1.048 350 K CA 1.736 58.086 56.287 0.104 0.000 0.928 350 K CB -0.180 32.335 32.500 0.025 0.000 0.713 350 K HN 0.476 nan 8.250 nan 0.000 0.442 351 K N 0.564 121.014 120.400 0.083 0.000 2.009 351 K HA -0.146 4.174 4.320 0.001 0.000 0.210 351 K C 2.195 178.853 176.600 0.096 0.000 1.049 351 K CA 1.690 58.018 56.287 0.068 0.000 0.929 351 K CB -0.255 32.245 32.500 -0.001 0.000 0.714 351 K HN 0.176 nan 8.250 nan 0.000 0.440 352 L N -0.730 120.533 121.223 0.067 0.000 2.083 352 L HA -0.190 4.150 4.340 0.001 0.000 0.209 352 L C 2.406 179.400 176.870 0.207 0.000 1.083 352 L CA 1.200 56.090 54.840 0.082 0.000 0.752 352 L CB -0.450 41.622 42.059 0.023 0.000 0.899 352 L HN 0.371 nan 8.230 nan 0.000 0.433 353 W N 1.524 122.902 121.300 0.132 0.000 2.355 353 W HA -0.209 4.451 4.660 0.001 0.000 0.309 353 W C 2.276 178.941 176.519 0.243 0.000 1.206 353 W CA 1.564 59.048 57.345 0.232 0.000 1.284 353 W CB 0.009 29.542 29.460 0.121 0.000 1.145 353 W HN 0.126 nan 8.180 nan 0.000 0.502 354 D N -0.151 120.519 120.400 0.450 0.000 2.116 354 D HA -0.264 4.376 4.640 0.001 0.000 0.193 354 D C 1.687 178.022 176.300 0.059 0.000 0.998 354 D CA 2.004 56.163 54.000 0.266 0.000 0.836 354 D CB -0.918 40.013 40.800 0.218 0.000 0.951 354 D HN 0.437 nan 8.370 nan 0.000 0.449 355 N N 0.318 119.047 118.700 0.048 0.000 2.069 355 N HA -0.162 4.578 4.740 0.001 0.000 0.191 355 N C 1.854 177.319 175.510 -0.075 0.000 1.031 355 N CA 1.110 54.155 53.050 -0.009 0.000 0.852 355 N CB -0.054 38.431 38.487 -0.003 0.000 1.018 355 N HN 0.099 nan 8.380 nan 0.000 0.423 356 A N 1.383 124.131 122.820 -0.119 0.000 1.902 356 A HA -0.192 4.128 4.320 0.001 0.000 0.217 356 A C 2.039 179.405 177.584 -0.363 0.000 1.181 356 A CA 1.625 53.501 52.037 -0.269 0.000 0.623 356 A CB -0.661 18.097 19.000 -0.404 0.000 0.818 356 A HN 0.259 nan 8.150 nan 0.000 0.443 357 N N 0.268 118.741 118.700 -0.378 0.000 2.188 357 N HA -0.077 4.663 4.740 0.001 0.000 0.184 357 N C 1.278 176.660 175.510 -0.213 0.000 1.018 357 N CA 1.182 54.017 53.050 -0.359 0.000 0.858 357 N CB -0.351 37.848 38.487 -0.479 0.000 0.989 357 N HN 0.543 nan 8.380 nan 0.000 0.426 361 E N 0.800 120.867 120.200 -0.221 0.000 2.150 361 E HA -0.133 4.217 4.350 0.001 0.000 0.193 361 E C 1.593 178.113 176.600 -0.134 0.000 0.985 361 E CA 1.553 57.842 56.400 -0.185 0.000 0.814 361 E CB 0.090 29.712 29.700 -0.131 0.000 0.752 361 E HN 0.431 nan 8.360 nan 0.000 0.466 362 K N -0.935 119.409 120.400 -0.094 0.000 2.555 362 K HA 0.107 4.427 4.320 0.001 0.000 0.193 362 K C 0.898 177.483 176.600 -0.026 0.000 1.032 362 K CA 0.579 56.839 56.287 -0.046 0.000 1.004 362 K CB 0.024 32.506 32.500 -0.030 0.000 0.804 362 K HN 0.286 nan 8.250 nan 0.000 0.496 363 G N 1.807 110.572 108.800 -0.060 0.000 2.179 363 G HA2 -0.298 3.662 3.960 0.001 0.000 0.257 363 G HA3 -0.298 3.662 3.960 0.001 0.000 0.257 363 G C -0.326 174.578 174.900 0.007 0.000 1.010 363 G CA 0.140 45.232 45.100 -0.013 0.000 0.736 363 G HN 0.357 nan 8.290 nan 0.000 0.513 364 N N 0.772 119.468 118.700 -0.007 0.000 2.439 364 N HA 0.289 5.029 4.740 0.001 0.000 0.243 364 N C 1.696 177.231 175.510 0.042 0.000 1.088 364 N CA -0.672 52.389 53.050 0.018 0.000 0.940 364 N CB 0.170 38.664 38.487 0.012 0.000 1.180 364 N HN 0.102 nan 8.380 nan 0.000 0.505 365 I N 1.756 122.358 120.570 0.053 0.000 2.163 365 I HA -0.229 3.942 4.170 0.001 0.000 0.240 365 I C 2.223 178.388 176.117 0.080 0.000 1.081 365 I CA 1.102 62.450 61.300 0.080 0.000 1.353 365 I CB -1.459 36.583 38.000 0.070 0.000 1.054 365 I HN 0.581 nan 8.210 nan 0.000 0.407 366 S N 1.008 116.750 115.700 0.069 0.000 2.368 366 S HA -0.055 4.416 4.470 0.001 0.000 0.224 366 S C 2.163 176.793 174.600 0.051 0.000 1.029 366 S CA 1.066 59.319 58.200 0.087 0.000 0.988 366 S CB -1.134 62.132 63.200 0.109 0.000 0.838 366 S HN 0.424 nan 8.310 nan 0.000 0.462 367 G N 0.089 108.909 108.800 0.033 0.000 2.421 367 G HA2 -0.113 3.847 3.960 0.001 0.000 0.217 367 G HA3 -0.113 3.847 3.960 0.001 0.000 0.217 367 G C 1.261 176.127 174.900 -0.057 0.000 1.143 367 G CA 0.684 45.787 45.100 0.005 0.000 0.784 367 G HN 0.585 nan 8.290 nan 0.000 0.541 368 Y N 1.312 121.524 120.300 -0.145 0.000 2.165 368 Y HA -0.094 4.456 4.550 0.001 0.000 0.286 368 Y C 2.360 178.096 175.900 -0.275 0.000 1.155 368 Y CA 1.438 59.385 58.100 -0.255 0.000 1.164 368 Y CB -0.321 37.962 38.460 -0.294 0.000 0.978 368 Y HN 0.116 nan 8.280 nan 0.000 0.513 369 L N -0.145 120.746 121.223 -0.553 0.000 2.156 369 L HA -0.171 4.169 4.340 0.001 0.000 0.208 369 L C 2.482 178.975 176.870 -0.628 0.000 1.095 369 L CA 0.908 55.267 54.840 -0.802 0.000 0.770 369 L CB -0.496 41.107 42.059 -0.760 0.000 0.914 369 L HN 0.094 nan 8.230 nan 0.000 0.439 370 K N 0.491 120.775 120.400 -0.194 0.000 2.002 370 K HA -0.121 4.199 4.320 0.001 0.000 0.209 370 K C 2.200 178.756 176.600 -0.074 0.000 1.048 370 K CA 1.674 57.989 56.287 0.048 0.000 0.930 370 K CB -0.647 31.892 32.500 0.065 0.000 0.714 370 K HN 0.252 nan 8.250 nan 0.000 0.438 371 A N 1.353 124.070 122.820 -0.171 0.000 1.933 371 A HA -0.055 4.265 4.320 0.001 0.000 0.218 371 A C 2.413 179.874 177.584 -0.205 0.000 1.175 371 A CA 2.041 53.981 52.037 -0.161 0.000 0.628 371 A CB -0.602 18.300 19.000 -0.163 0.000 0.814 371 A HN 0.312 nan 8.150 nan 0.000 0.444 372 A N 0.344 122.895 122.820 -0.449 0.000 1.902 372 A HA -0.229 4.091 4.320 0.001 0.000 0.217 372 A C 1.975 179.490 177.584 -0.114 0.000 1.181 372 A CA 2.149 53.978 52.037 -0.346 0.000 0.623 372 A CB -0.741 17.852 19.000 -0.679 0.000 0.818 372 A HN 0.612 nan 8.150 nan 0.000 0.443 373 N N -0.229 118.385 118.700 -0.144 0.000 2.084 373 N HA -0.164 4.576 4.740 0.001 0.000 0.190 373 N C 1.668 177.239 175.510 0.101 0.000 1.030 373 N CA 1.779 54.850 53.050 0.035 0.000 0.849 373 N CB -0.204 38.400 38.487 0.195 0.000 1.012 373 N HN 0.391 nan 8.380 nan 0.000 0.423 374 E N 0.342 120.588 120.200 0.077 0.000 2.058 374 E HA -0.177 4.174 4.350 0.001 0.000 0.194 374 E C 2.002 178.690 176.600 0.146 0.000 0.997 374 E CA 0.607 57.064 56.400 0.095 0.000 0.801 374 E CB -0.768 28.965 29.700 0.057 0.000 0.746 374 E HN 0.378 nan 8.360 nan 0.000 0.450 375 L N 1.168 122.485 121.223 0.157 0.000 1.990 375 L HA -0.226 4.114 4.340 0.001 0.000 0.213 375 L C 2.466 179.514 176.870 0.297 0.000 1.072 375 L CA 2.100 57.104 54.840 0.273 0.000 0.755 375 L CB -0.738 41.529 42.059 0.347 0.000 0.889 375 L HN 0.284 nan 8.230 nan 0.000 0.432 376 H N -0.626 118.474 119.070 0.050 0.000 2.395 376 H HA -0.103 4.453 4.556 0.000 0.000 0.299 376 H C 2.074 177.297 175.328 -0.175 0.000 1.070 376 H CA 1.459 57.353 56.048 -0.257 0.000 1.356 376 H CB 0.334 29.883 29.762 -0.355 0.000 1.401 376 H HN 0.396 nan 8.280 nan 0.000 0.524 377 K N 0.013 120.368 120.400 -0.074 0.000 2.026 377 K HA -0.110 4.211 4.320 0.001 0.000 0.208 377 K C 1.121 177.694 176.600 -0.045 0.000 1.048 377 K CA 0.522 56.748 56.287 -0.101 0.000 0.929 377 K CB -0.173 32.339 32.500 0.020 0.000 0.713 377 K HN 0.036 nan 8.250 nan 0.000 0.439 381 E N 1.515 121.576 120.200 -0.230 0.000 2.150 381 E HA -0.106 4.245 4.350 0.001 0.000 0.193 381 E C 0.488 176.946 176.600 -0.237 0.000 0.985 381 E CA 1.029 57.300 56.400 -0.214 0.000 0.814 381 E CB 0.347 29.905 29.700 -0.236 0.000 0.752 381 E HN -0.065 nan 8.360 nan 0.000 0.466 382 K N 1.119 121.323 120.400 -0.327 0.000 2.410 382 K HA 0.080 4.401 4.320 0.001 0.000 0.200 382 K C -0.126 176.397 176.600 -0.128 0.000 1.023 382 K CA -0.148 55.972 56.287 -0.278 0.000 1.149 382 K CB -0.021 32.198 32.500 -0.469 0.000 0.859 382 K HN 0.144 nan 8.250 nan 0.000 0.514 383 N N 1.196 119.839 118.700 -0.095 0.000 2.714 383 N HA -0.228 4.512 4.740 0.001 0.000 0.252 383 N C -0.816 174.699 175.510 0.008 0.000 1.014 383 N CA 0.730 53.761 53.050 -0.033 0.000 0.735 383 N CB -1.450 37.024 38.487 -0.022 0.000 0.924 383 N HN 0.269 nan 8.380 nan 0.000 0.540 384 L N 0.137 121.379 121.223 0.032 0.000 2.346 384 L HA 0.406 4.746 4.340 0.001 0.000 0.276 384 L C 0.663 177.646 176.870 0.188 0.000 1.006 384 L CA -0.672 54.225 54.840 0.094 0.000 0.817 384 L CB 1.753 43.876 42.059 0.107 0.000 1.272 384 L HN -0.070 nan 8.230 nan 0.000 0.421 385 K N 1.185 121.674 120.400 0.148 0.000 2.168 385 K HA 0.306 4.627 4.320 0.001 0.000 0.239 385 K C 0.434 177.033 176.600 -0.000 0.000 0.999 385 K CA -0.755 55.622 56.287 0.150 0.000 0.900 385 K CB 1.339 33.887 32.500 0.080 0.000 1.111 385 K HN 0.383 nan 8.250 nan 0.000 0.452 386 E N 0.826 120.907 120.200 -0.198 0.000 2.097 386 E HA -0.224 4.127 4.350 0.001 0.000 0.196 386 E C 0.997 177.490 176.600 -0.179 0.000 1.000 386 E CA 1.616 57.804 56.400 -0.354 0.000 0.804 386 E CB -0.070 29.382 29.700 -0.414 0.000 0.740 386 E HN 0.456 nan 8.360 nan 0.000 0.454 387 D N 0.446 120.783 120.400 -0.106 0.000 2.218 387 D HA -0.128 4.512 4.640 0.001 0.000 0.204 387 D C 1.232 177.494 176.300 -0.063 0.000 0.976 387 D CA 0.866 54.821 54.000 -0.076 0.000 0.853 387 D CB -0.200 40.575 40.800 -0.041 0.000 0.939 387 D HN 0.192 nan 8.370 nan 0.000 0.481 388 D N -0.132 120.245 120.400 -0.040 0.000 2.117 388 D HA -0.104 4.536 4.640 0.001 0.000 0.198 388 D C 2.090 178.365 176.300 -0.042 0.000 0.982 388 D CA 0.372 54.359 54.000 -0.022 0.000 0.828 388 D CB -0.034 40.776 40.800 0.017 0.000 0.967 388 D HN 0.174 nan 8.370 nan 0.000 0.464 389 L N 0.968 122.151 121.223 -0.066 0.000 2.179 389 L HA 0.029 4.369 4.340 0.001 0.000 0.208 389 L C 2.295 179.057 176.870 -0.181 0.000 1.096 389 L CA 1.041 55.817 54.840 -0.105 0.000 0.779 389 L CB -0.308 41.693 42.059 -0.097 0.000 0.922 389 L HN -0.185 nan 8.230 nan 0.000 0.443 390 R N -0.093 120.294 120.500 -0.190 0.000 2.091 390 R HA -0.140 4.200 4.340 0.001 0.000 0.238 390 R C -0.579 175.607 176.300 -0.189 0.000 1.136 390 R CA 1.877 57.843 56.100 -0.224 0.000 0.959 390 R CB -1.215 28.979 30.300 -0.177 0.000 0.856 390 R HN 0.315 nan 8.270 nan 0.000 0.437 391 P HA -0.124 nan 4.420 nan 0.000 0.220 391 P C 0.253 177.483 177.300 -0.117 0.000 1.148 391 P CA 1.093 64.127 63.100 -0.110 0.000 0.803 391 P CB -0.006 31.648 31.700 -0.077 0.000 0.782 392 E N -0.488 119.634 120.200 -0.130 0.000 2.418 392 E HA -0.009 4.342 4.350 0.001 0.000 0.197 392 E C 1.311 177.799 176.600 -0.187 0.000 1.026 392 E CA 0.680 57.002 56.400 -0.130 0.000 0.862 392 E CB -0.324 29.315 29.700 -0.102 0.000 0.799 392 E HN 0.412 nan 8.360 nan 0.000 0.518 393 L N 1.277 122.333 121.223 -0.278 0.000 2.791 393 L HA 0.127 4.467 4.340 0.001 0.000 0.239 393 L C 1.792 178.503 176.870 -0.265 0.000 1.203 393 L CA -0.003 54.610 54.840 -0.379 0.000 1.002 393 L CB -0.143 41.481 42.059 -0.725 0.000 1.295 393 L HN -0.018 nan 8.230 nan 0.000 0.504 394 S N -0.815 114.784 115.700 -0.169 0.000 2.474 394 S HA -0.156 4.314 4.470 0.001 0.000 0.235 394 S C 1.334 175.883 174.600 -0.085 0.000 0.997 394 S CA 1.039 59.169 58.200 -0.117 0.000 0.949 394 S CB -0.253 62.895 63.200 -0.087 0.000 0.766 394 S HN 0.614 nan 8.310 nan 0.000 0.517 395 D N 0.221 120.570 120.400 -0.084 0.000 2.340 395 D HA 0.164 4.804 4.640 0.001 0.000 0.217 395 D C 0.281 176.563 176.300 -0.030 0.000 1.081 395 D CA -0.077 53.896 54.000 -0.045 0.000 0.842 395 D CB 0.037 40.819 40.800 -0.031 0.000 0.934 395 D HN 0.159 nan 8.370 nan 0.000 0.511 396 K N -0.136 120.225 120.400 -0.066 0.000 2.238 396 K HA 0.612 4.932 4.320 0.001 0.000 0.239 396 K C -0.361 176.252 176.600 0.023 0.000 0.987 396 K CA -0.514 55.771 56.287 -0.003 0.000 0.857 396 K CB 1.805 34.254 32.500 -0.085 0.000 1.154 396 K HN -0.125 nan 8.250 nan 0.000 0.439 397 T N 1.126 115.758 114.554 0.130 0.000 2.921 397 T HA 0.495 4.845 4.350 0.001 0.000 0.297 397 T C -0.054 174.742 174.700 0.159 0.000 1.013 397 T CA -0.605 61.563 62.100 0.115 0.000 0.990 397 T CB 1.042 69.955 68.868 0.075 0.000 1.023 397 T HN 0.317 nan 8.240 nan 0.000 0.447 398 I N 3.242 123.862 120.570 0.083 0.000 2.315 398 I HA 0.323 4.493 4.170 0.001 0.000 0.291 398 I C 1.159 177.201 176.117 -0.125 0.000 1.006 398 I CA -0.543 60.676 61.300 -0.135 0.000 1.265 398 I CB 1.274 38.944 38.000 -0.550 0.000 1.387 398 I HN 0.690 nan 8.210 nan 0.000 0.475 399 S N 6.225 121.856 115.700 -0.115 0.000 2.634 399 S HA 0.331 4.801 4.470 0.001 0.000 0.261 399 S C -1.905 172.707 174.600 0.021 0.000 1.271 399 S CA -0.999 57.181 58.200 -0.033 0.000 0.985 399 S CB 0.918 64.073 63.200 -0.075 0.000 0.968 399 S HN 0.364 nan 8.310 nan 0.000 0.568 400 P HA -0.076 nan 4.420 nan 0.000 0.217 400 P C 1.479 178.775 177.300 -0.007 0.000 1.150 400 P CA 1.212 64.377 63.100 0.108 0.000 0.832 400 P CB 0.023 31.765 31.700 0.070 0.000 0.787 401 K N -0.190 120.111 120.400 -0.165 0.000 2.009 401 K HA -0.144 4.177 4.320 0.001 0.000 0.210 401 K C 2.226 178.567 176.600 -0.432 0.000 1.049 401 K CA 2.077 58.069 56.287 -0.491 0.000 0.929 401 K CB -1.203 30.904 32.500 -0.656 0.000 0.714 401 K HN 0.045 nan 8.250 nan 0.000 0.440 402 G N -0.035 108.566 108.800 -0.332 0.000 2.476 402 G HA2 -0.278 3.682 3.960 0.001 0.000 0.218 402 G HA3 -0.278 3.682 3.960 0.001 0.000 0.218 402 G C 1.215 175.957 174.900 -0.263 0.000 1.164 402 G CA 1.218 46.113 45.100 -0.342 0.000 0.768 402 G HN 0.350 nan 8.290 nan 0.000 0.560 403 Y N 1.291 121.538 120.300 -0.089 0.000 2.224 403 Y HA 0.062 4.612 4.550 0.001 0.000 0.289 403 Y C 3.125 179.005 175.900 -0.034 0.000 1.146 403 Y CA 0.581 58.657 58.100 -0.039 0.000 1.182 403 Y CB -0.564 37.884 38.460 -0.020 0.000 0.983 403 Y HN 0.275 nan 8.280 nan 0.000 0.524 404 A N 0.081 122.963 122.820 0.104 0.000 1.902 404 A HA -0.170 4.150 4.320 0.001 0.000 0.217 404 A C 2.265 179.906 177.584 0.095 0.000 1.181 404 A CA 1.831 53.934 52.037 0.110 0.000 0.623 404 A CB -1.016 18.072 19.000 0.147 0.000 0.818 404 A HN 0.466 nan 8.150 nan 0.000 0.443 405 I N -0.483 120.077 120.570 -0.016 0.000 2.315 405 I HA -0.223 3.948 4.170 0.001 0.000 0.248 405 I C 2.320 178.426 176.117 -0.019 0.000 1.117 405 I CA 0.889 62.175 61.300 -0.023 0.000 1.404 405 I CB -0.316 37.588 38.000 -0.160 0.000 1.071 405 I HN 0.285 nan 8.210 nan 0.000 0.419 406 L N 0.317 121.514 121.223 -0.044 0.000 2.046 406 L HA -0.262 4.078 4.340 0.001 0.000 0.208 406 L C 2.722 179.689 176.870 0.161 0.000 1.077 406 L CA 1.627 56.487 54.840 0.034 0.000 0.747 406 L CB -0.624 41.475 42.059 0.067 0.000 0.896 406 L HN 0.381 nan 8.230 nan 0.000 0.432 407 Q N -0.432 119.468 119.800 0.167 0.000 2.123 407 Q HA -0.150 4.191 4.340 0.001 0.000 0.199 407 Q C 2.180 178.336 176.000 0.260 0.000 0.966 407 Q CA 1.667 57.596 55.803 0.210 0.000 0.845 407 Q CB 0.102 28.924 28.738 0.141 0.000 0.907 407 Q HN 0.393 nan 8.270 nan 0.000 0.439 408 S N 1.322 117.133 115.700 0.186 0.000 2.368 408 S HA -0.097 4.373 4.470 0.001 0.000 0.225 408 S C 1.807 176.498 174.600 0.151 0.000 1.030 408 S CA 0.842 59.139 58.200 0.162 0.000 0.999 408 S CB -0.304 62.976 63.200 0.132 0.000 0.844 408 S HN 0.417 nan 8.310 nan 0.000 0.459 409 L N 0.007 121.318 121.223 0.147 0.000 2.012 409 L HA -0.134 4.206 4.340 0.001 0.000 0.210 409 L C 2.075 179.040 176.870 0.158 0.000 1.073 409 L CA 1.863 56.785 54.840 0.137 0.000 0.748 409 L CB -0.859 41.280 42.059 0.134 0.000 0.891 409 L HN 0.543 nan 8.230 nan 0.000 0.431 410 W N 0.720 122.060 121.300 0.067 0.000 2.335 410 W HA -0.161 4.500 4.660 0.000 0.000 0.311 410 W C 2.302 178.859 176.519 0.063 0.000 1.213 410 W CA 2.326 59.711 57.345 0.067 0.000 1.274 410 W CB -0.601 28.900 29.460 0.069 0.000 1.148 410 W HN 0.196 nan 8.180 nan 0.000 0.498 411 G N -0.066 108.816 108.800 0.137 0.000 2.402 411 G HA2 -0.195 3.766 3.960 0.001 0.000 0.216 411 G HA3 -0.195 3.766 3.960 0.001 0.000 0.216 411 G C 1.577 176.381 174.900 -0.161 0.000 1.162 411 G CA 1.401 46.447 45.100 -0.090 0.000 0.777 411 G HN 0.478 nan 8.290 nan 0.000 0.539 412 A N 1.158 123.953 122.820 -0.041 0.000 1.898 412 A HA 0.321 4.642 4.320 0.001 0.000 0.216 412 A C 2.806 180.383 177.584 -0.012 0.000 1.181 412 A CA 2.164 54.194 52.037 -0.012 0.000 0.620 412 A CB -0.772 18.247 19.000 0.033 0.000 0.819 412 A HN 0.733 nan 8.150 nan 0.000 0.442 413 A N -0.674 122.114 122.820 -0.053 0.000 1.902 413 A HA -0.061 4.259 4.320 0.001 0.000 0.217 413 A C 2.452 179.934 177.584 -0.170 0.000 1.181 413 A CA 2.038 54.039 52.037 -0.060 0.000 0.623 413 A CB -0.896 18.063 19.000 -0.069 0.000 0.818 413 A HN 0.431 nan 8.150 nan 0.000 0.443 414 S N -0.039 115.425 115.700 -0.393 0.000 2.359 414 S HA -0.168 4.302 4.470 0.001 0.000 0.224 414 S C 1.738 176.202 174.600 -0.227 0.000 1.035 414 S CA 1.532 59.459 58.200 -0.456 0.000 1.018 414 S CB -0.430 62.211 63.200 -0.931 0.000 0.876 414 S HN 0.600 nan 8.310 nan 0.000 0.448 415 D N -0.172 120.129 120.400 -0.166 0.000 2.117 415 D HA -0.079 4.561 4.640 0.001 0.000 0.197 415 D C 1.692 178.017 176.300 0.042 0.000 0.987 415 D CA 0.850 54.813 54.000 -0.062 0.000 0.829 415 D CB -0.349 40.424 40.800 -0.044 0.000 0.961 415 D HN 0.350 nan 8.370 nan 0.000 0.460 416 Y N 1.586 121.830 120.300 -0.093 0.000 2.145 416 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 416 Y C 2.503 178.373 175.900 -0.050 0.000 1.145 416 Y CA 1.251 59.317 58.100 -0.056 0.000 1.148 416 Y CB -0.890 37.544 38.460 -0.042 0.000 0.981 416 Y HN -0.119 nan 8.280 nan 0.000 0.507 417 S N -0.075 115.598 115.700 -0.045 0.000 2.374 417 S HA -0.263 4.207 4.470 0.001 0.000 0.227 417 S C 2.357 176.927 174.600 -0.048 0.000 1.037 417 S CA 1.859 59.984 58.200 -0.124 0.000 1.024 417 S CB -0.391 62.733 63.200 -0.126 0.000 0.861 417 S HN 0.600 nan 8.310 nan 0.000 0.456 418 R N 0.193 120.678 120.500 -0.024 0.000 2.073 418 R HA 0.112 4.452 4.340 0.001 0.000 0.229 418 R C 2.367 178.676 176.300 0.015 0.000 1.120 418 R CA 1.219 57.312 56.100 -0.012 0.000 0.967 418 R CB -0.604 29.683 30.300 -0.021 0.000 0.862 418 R HN 0.409 nan 8.270 nan 0.000 0.436 419 A N 0.537 123.385 122.820 0.047 0.000 1.969 419 A HA 0.008 4.328 4.320 0.001 0.000 0.218 419 A C 2.148 179.777 177.584 0.074 0.000 1.169 419 A CA 1.385 53.456 52.037 0.056 0.000 0.635 419 A CB -0.498 18.543 19.000 0.068 0.000 0.810 419 A HN 0.499 nan 8.150 nan 0.000 0.445 420 A N -0.734 122.153 122.820 0.111 0.000 2.235 420 A HA 0.510 4.831 4.320 0.001 0.000 0.208 420 A C 1.280 178.879 177.584 0.024 0.000 1.172 420 A CA 0.739 52.832 52.037 0.093 0.000 0.786 420 A CB -0.601 18.463 19.000 0.107 0.000 0.804 420 A HN 0.940 nan 8.150 nan 0.000 0.479 421 A N 1.207 124.031 122.820 0.006 0.000 2.650 421 A HA 0.533 4.854 4.320 0.001 0.000 0.320 421 A C 0.647 178.221 177.584 -0.016 0.000 1.466 421 A CA 0.305 52.336 52.037 -0.010 0.000 1.099 421 A CB -0.765 18.228 19.000 -0.011 0.000 1.136 421 A HN 0.544 nan 8.150 nan 0.000 0.532 422 T N -1.031 113.504 114.554 -0.032 0.000 2.905 422 T HA 0.542 4.892 4.350 0.001 0.000 0.283 422 T C 0.998 175.659 174.700 -0.065 0.000 1.031 422 T CA -0.721 61.349 62.100 -0.049 0.000 1.002 422 T CB 0.513 69.341 68.868 -0.067 0.000 1.200 422 T HN 0.221 nan 8.240 nan 0.000 0.560 423 L N 0.113 121.291 121.223 -0.075 0.000 2.362 423 L HA 0.005 4.345 4.340 0.001 0.000 0.219 423 L C 2.768 179.565 176.870 -0.123 0.000 1.134 423 L CA 0.891 55.685 54.840 -0.076 0.000 0.807 423 L CB -1.000 41.020 42.059 -0.064 0.000 0.927 423 L HN 0.798 nan 8.230 nan 0.000 0.447 424 T N -0.424 114.009 114.554 -0.202 0.000 2.732 424 T HA -0.070 4.280 4.350 0.001 0.000 0.261 424 T C 0.505 175.042 174.700 -0.273 0.000 1.040 424 T CA 1.199 63.071 62.100 -0.381 0.000 1.145 424 T CB 0.006 68.480 68.868 -0.657 0.000 0.866 424 T HN 0.483 nan 8.240 nan 0.000 0.427 425 E N -0.084 120.015 120.200 -0.169 0.000 2.375 425 E HA 0.505 4.855 4.350 0.001 0.000 0.280 425 E C -0.623 175.959 176.600 -0.030 0.000 0.972 425 E CA -0.647 55.724 56.400 -0.048 0.000 0.782 425 E CB 1.185 30.904 29.700 0.033 0.000 1.229 425 E HN 0.019 nan 8.360 nan 0.000 0.439 426 S N 0.405 116.101 115.700 -0.008 0.000 3.101 426 S HA 0.217 4.687 4.470 0.001 0.000 0.252 426 S C 0.206 174.804 174.600 -0.004 0.000 0.920 426 S CA 0.165 58.359 58.200 -0.009 0.000 1.158 426 S CB 0.085 63.277 63.200 -0.014 0.000 1.125 426 S HN 0.434 nan 8.310 nan 0.000 0.608 427 T N 1.344 115.901 114.554 0.004 0.000 3.087 427 T HA 0.201 4.551 4.350 0.001 0.000 0.237 427 T C 1.772 176.471 174.700 -0.001 0.000 0.990 427 T CA 0.912 63.014 62.100 0.003 0.000 1.160 427 T CB -0.195 68.679 68.868 0.011 0.000 0.923 427 T HN 0.176 nan 8.240 nan 0.000 0.442 428 V N 1.718 121.638 119.914 0.010 0.000 2.239 428 V HA -0.086 4.035 4.120 0.001 0.000 0.242 428 V C 2.514 178.601 176.094 -0.012 0.000 1.038 428 V CA 1.822 64.126 62.300 0.007 0.000 1.002 428 V CB -0.496 31.341 31.823 0.024 0.000 0.641 428 V HN 0.461 nan 8.190 nan 0.000 0.449 429 E N 0.102 120.296 120.200 -0.010 0.000 2.047 429 E HA -0.171 4.179 4.350 0.001 0.000 0.191 429 E C -0.224 176.299 176.600 -0.127 0.000 0.987 429 E CA 1.438 57.806 56.400 -0.053 0.000 0.799 429 E CB -0.747 28.950 29.700 -0.005 0.000 0.752 429 E HN 0.487 nan 8.360 nan 0.000 0.449 430 P HA -0.118 nan 4.420 nan 0.000 0.216 430 P C 1.231 178.474 177.300 -0.095 0.000 1.150 430 P CA 1.807 64.841 63.100 -0.110 0.000 0.837 430 P CB -0.255 31.410 31.700 -0.058 0.000 0.786 431 G N -0.195 108.570 108.800 -0.057 0.000 2.418 431 G HA2 -0.232 3.728 3.960 0.001 0.000 0.217 431 G HA3 -0.232 3.728 3.960 0.001 0.000 0.217 431 G C 1.489 176.366 174.900 -0.039 0.000 1.158 431 G CA 0.570 45.648 45.100 -0.036 0.000 0.771 431 G HN 0.223 nan 8.290 nan 0.000 0.545 432 L N 0.117 121.307 121.223 -0.054 0.000 2.046 432 L HA -0.091 4.249 4.340 0.001 0.000 0.208 432 L C 2.989 179.827 176.870 -0.052 0.000 1.077 432 L CA 0.582 55.400 54.840 -0.037 0.000 0.747 432 L CB -0.411 41.621 42.059 -0.045 0.000 0.896 432 L HN 0.112 nan 8.230 nan 0.000 0.432 433 V N -1.547 118.269 119.914 -0.164 0.000 2.323 433 V HA -0.206 3.914 4.120 0.001 0.000 0.244 433 V C 2.534 178.556 176.094 -0.119 0.000 1.041 433 V CA 1.748 63.913 62.300 -0.226 0.000 1.025 433 V CB -0.226 31.275 31.823 -0.536 0.000 0.656 433 V HN 0.326 nan 8.190 nan 0.000 0.451 434 S N 0.357 115.997 115.700 -0.100 0.000 2.383 434 S HA -0.206 4.264 4.470 0.001 0.000 0.229 434 S C 2.216 176.805 174.600 -0.019 0.000 1.030 434 S CA 1.517 59.687 58.200 -0.050 0.000 1.002 434 S CB -0.480 62.700 63.200 -0.033 0.000 0.829 434 S HN 0.650 nan 8.310 nan 0.000 0.467 435 A N 0.988 123.803 122.820 -0.008 0.000 1.933 435 A HA -0.050 4.271 4.320 0.001 0.000 0.218 435 A C 2.297 179.873 177.584 -0.013 0.000 1.175 435 A CA 1.444 53.485 52.037 0.008 0.000 0.628 435 A CB -0.860 18.169 19.000 0.049 0.000 0.814 435 A HN 0.352 nan 8.150 nan 0.000 0.444 436 V N 0.910 120.823 119.914 -0.003 0.000 2.324 436 V HA -0.293 3.828 4.120 0.001 0.000 0.250 436 V C 2.436 178.504 176.094 -0.043 0.000 1.060 436 V CA 2.279 64.541 62.300 -0.063 0.000 1.042 436 V CB -0.998 30.806 31.823 -0.032 0.000 0.650 436 V HN 0.582 nan 8.190 nan 0.000 0.450 437 N N -0.023 118.676 118.700 -0.001 0.000 2.120 437 N HA -0.103 4.637 4.740 0.001 0.000 0.188 437 N C 1.172 176.740 175.510 0.097 0.000 1.024 437 N CA 0.988 54.078 53.050 0.068 0.000 0.852 437 N CB -0.182 38.332 38.487 0.045 0.000 1.003 437 N HN 0.554 nan 8.380 nan 0.000 0.424 441 A N 1.086 124.068 122.820 0.270 0.000 1.940 441 A HA 0.041 4.362 4.320 0.001 0.000 0.219 441 A C 1.735 179.481 177.584 0.271 0.000 1.176 441 A CA 1.909 54.098 52.037 0.253 0.000 0.631 441 A CB -1.034 18.091 19.000 0.209 0.000 0.814 441 A HN 0.708 nan 8.150 nan 0.000 0.446 442 F N -0.340 119.684 119.950 0.124 0.000 2.102 442 F HA -0.010 4.517 4.527 0.001 0.000 0.298 442 F C 1.080 177.016 175.800 0.226 0.000 1.105 442 F CA 1.092 59.178 58.000 0.143 0.000 1.239 442 F CB -0.355 38.702 39.000 0.096 0.000 0.991 442 F HN 0.269 nan 8.300 nan 0.000 0.474 446 C N 1.261 120.406 119.300 -0.259 0.000 2.403 446 C HA -0.116 4.345 4.460 0.001 0.000 0.279 446 C C 2.442 177.226 174.990 -0.345 0.000 1.269 446 C CA 1.545 60.376 59.018 -0.311 0.000 1.774 446 C CB -0.307 27.290 27.740 -0.239 0.000 1.993 446 C HN 0.267 nan 8.230 nan 0.000 0.496 447 K N -0.691 119.545 120.400 -0.274 0.000 2.240 447 K HA 0.184 4.504 4.320 0.001 0.000 0.202 447 K C 0.334 176.858 176.600 -0.127 0.000 1.053 447 K CA 0.424 56.542 56.287 -0.282 0.000 0.973 447 K CB -0.446 31.921 32.500 -0.223 0.000 0.924 447 K HN 0.157 nan 8.250 nan 0.000 0.477 448 L N 2.106 123.307 121.223 -0.037 0.000 2.292 448 L HA 0.381 4.721 4.340 0.001 0.000 0.284 448 L C -0.570 176.274 176.870 -0.043 0.000 1.065 448 L CA -0.064 54.776 54.840 0.001 0.000 0.806 448 L CB 1.027 43.139 42.059 0.089 0.000 1.175 448 L HN 0.292 nan 8.230 nan 0.000 0.431 449 S N 6.450 122.119 115.700 -0.052 0.000 2.525 449 S HA 0.196 4.666 4.470 0.001 0.000 0.285 449 S C -1.570 173.002 174.600 -0.046 0.000 1.283 449 S CA -0.714 57.453 58.200 -0.055 0.000 1.072 449 S CB 0.551 63.719 63.200 -0.052 0.000 0.867 449 S HN 0.612 nan 8.310 nan 0.000 0.492 450 P HA -0.038 nan 4.420 nan 0.000 0.221 450 P C -0.034 177.241 177.300 -0.041 0.000 1.145 450 P CA 0.744 63.822 63.100 -0.037 0.000 0.795 450 P CB -0.101 31.584 31.700 -0.025 0.000 0.775 451 N N 1.287 119.963 118.700 -0.039 0.000 2.663 451 N HA 0.149 4.889 4.740 0.001 0.000 0.250 451 N C -0.819 174.664 175.510 -0.046 0.000 1.129 451 N CA 0.242 53.268 53.050 -0.039 0.000 0.995 451 N CB -0.620 37.847 38.487 -0.032 0.000 1.324 451 N HN 0.038 nan 8.380 nan 0.000 0.512 452 E N 0.254 120.421 120.200 -0.055 0.000 5.682 452 E HA -0.026 4.324 4.350 0.001 0.000 0.534 452 E C -1.160 175.386 176.600 -0.090 0.000 1.268 452 E CA -0.645 55.715 56.400 -0.066 0.000 2.865 452 E CB 0.356 30.021 29.700 -0.058 0.000 0.833 452 E HN 0.331 nan 8.360 nan 0.000 0.281 453 R N 0.768 121.199 120.500 -0.114 0.000 2.514 453 R HA 0.714 5.055 4.340 0.001 0.000 0.301 453 R C -0.350 175.788 176.300 -0.270 0.000 0.962 453 R CA -0.480 55.524 56.100 -0.160 0.000 0.882 453 R CB 1.665 31.885 30.300 -0.134 0.000 1.143 453 R HN 0.505 nan 8.270 nan 0.000 0.452 454 A N 1.321 123.930 122.820 -0.352 0.000 2.520 454 A HA 0.119 4.439 4.320 0.001 0.000 0.235 454 A C 0.483 177.725 177.584 -0.570 0.000 1.065 454 A CA 0.187 51.806 52.037 -0.698 0.000 0.764 454 A CB 0.128 18.858 19.000 -0.450 0.000 1.002 454 A HN 0.779 nan 8.150 nan 0.000 0.502 455 T N 0.735 114.824 114.554 -0.776 0.000 3.427 455 T HA 0.530 4.880 4.350 0.001 0.000 0.306 455 T C -2.665 171.971 174.700 -0.106 0.000 1.733 455 T CA -1.488 60.426 62.100 -0.310 0.000 1.599 455 T CB 0.411 69.165 68.868 -0.189 0.000 0.964 455 T HN 0.474 nan 8.240 nan 0.000 0.701 456 P HA 0.281 nan 4.420 nan 0.000 0.277 456 P C -0.500 176.844 177.300 0.074 0.000 1.240 456 P CA -0.203 62.950 63.100 0.088 0.000 0.798 456 P CB 0.801 32.547 31.700 0.076 0.000 0.979 457 D N 3.523 123.983 120.400 0.100 0.000 2.338 457 D HA 0.060 4.700 4.640 0.001 0.000 0.255 457 D C -1.211 175.163 176.300 0.124 0.000 1.237 457 D CA -2.277 51.787 54.000 0.107 0.000 0.883 457 D CB 0.420 41.298 40.800 0.130 0.000 1.087 457 D HN 0.159 nan 8.370 nan 0.000 0.485 458 P HA -0.077 nan 4.420 nan 0.000 0.228 458 P C 0.072 177.419 177.300 0.077 0.000 1.151 458 P CA 0.702 63.845 63.100 0.072 0.000 0.770 458 P CB 0.497 32.224 31.700 0.045 0.000 0.786 459 D N -1.533 118.923 120.400 0.093 0.000 2.360 459 D HA 0.053 4.694 4.640 0.001 0.000 0.210 459 D C 0.071 176.420 176.300 0.083 0.000 1.047 459 D CA -0.021 54.021 54.000 0.070 0.000 0.854 459 D CB -0.184 40.650 40.800 0.056 0.000 0.936 459 D HN 0.194 nan 8.370 nan 0.000 0.514 460 F N 3.279 123.240 119.950 0.017 0.000 2.390 460 F HA 0.170 4.698 4.527 0.000 0.000 0.361 460 F C 0.192 176.001 175.800 0.016 0.000 1.124 460 F CA -0.701 57.308 58.000 0.014 0.000 1.149 460 F CB 0.482 39.490 39.000 0.014 0.000 1.160 460 F HN -0.374 nan 8.300 nan 0.000 0.501 461 K N 6.319 126.596 120.400 -0.204 0.000 2.292 461 K HA 0.582 4.903 4.320 0.001 0.000 0.257 461 K C -1.279 175.253 176.600 -0.113 0.000 0.940 461 K CA -0.798 55.457 56.287 -0.055 0.000 0.811 461 K CB 1.984 34.440 32.500 -0.074 0.000 1.120 461 K HN 0.312 nan 8.250 nan 0.000 0.428 462 V N 1.255 121.206 119.914 0.062 0.000 2.532 462 V HA 0.373 4.493 4.120 0.001 0.000 0.295 462 V C 0.847 176.953 176.094 0.020 0.000 1.041 462 V CA -0.892 61.433 62.300 0.043 0.000 0.926 462 V CB 1.660 33.565 31.823 0.136 0.000 0.992 462 V HN 0.913 nan 8.190 nan 0.000 0.457 463 G N 1.925 110.722 108.800 -0.005 0.000 2.365 463 G HA2 0.141 4.101 3.960 0.001 0.000 0.249 463 G HA3 0.141 4.101 3.960 0.001 0.000 0.249 463 G C 0.710 175.613 174.900 0.007 0.000 1.288 463 G CA -0.176 44.919 45.100 -0.008 0.000 0.887 463 G HN 0.870 nan 8.290 nan 0.000 0.524 464 K N 1.323 121.726 120.400 0.005 0.000 2.113 464 K HA -0.198 4.123 4.320 0.001 0.000 0.208 464 K C 2.755 179.350 176.600 -0.009 0.000 1.047 464 K CA 1.928 58.218 56.287 0.005 0.000 0.928 464 K CB -0.063 32.435 32.500 -0.004 0.000 0.716 464 K HN 0.615 nan 8.250 nan 0.000 0.446 465 S N 0.474 116.162 115.700 -0.019 0.000 2.383 465 S HA -0.086 4.384 4.470 0.001 0.000 0.227 465 S C 1.698 176.288 174.600 -0.017 0.000 1.026 465 S CA 0.732 58.914 58.200 -0.031 0.000 0.981 465 S CB -0.111 63.068 63.200 -0.035 0.000 0.818 465 S HN 0.178 nan 8.310 nan 0.000 0.472 466 K N 1.286 121.684 120.400 -0.003 0.000 2.097 466 K HA 0.174 4.494 4.320 0.001 0.000 0.205 466 K C 2.098 178.714 176.600 0.026 0.000 1.050 466 K CA 0.649 56.942 56.287 0.010 0.000 0.938 466 K CB -0.640 31.868 32.500 0.014 0.000 0.718 466 K HN 0.401 nan 8.250 nan 0.000 0.442 467 I N 1.162 121.751 120.570 0.032 0.000 2.252 467 I HA -0.213 3.957 4.170 0.001 0.000 0.245 467 I C 2.365 178.516 176.117 0.055 0.000 1.102 467 I CA 1.064 62.394 61.300 0.050 0.000 1.385 467 I CB -0.923 37.110 38.000 0.056 0.000 1.064 467 I HN 0.056 nan 8.210 nan 0.000 0.414 468 L N -0.058 121.181 121.223 0.027 0.000 2.046 468 L HA -0.180 4.160 4.340 0.001 0.000 0.208 468 L C 2.672 179.559 176.870 0.029 0.000 1.077 468 L CA 0.841 55.688 54.840 0.012 0.000 0.747 468 L CB -0.600 41.403 42.059 -0.093 0.000 0.896 468 L HN 0.007 nan 8.230 nan 0.000 0.432 469 V N 0.181 120.103 119.914 0.012 0.000 2.343 469 V HA -0.241 3.880 4.120 0.001 0.000 0.247 469 V C 2.624 178.756 176.094 0.064 0.000 1.051 469 V CA 2.046 64.361 62.300 0.026 0.000 1.036 469 V CB -1.286 30.541 31.823 0.007 0.000 0.654 469 V HN 0.592 nan 8.190 nan 0.000 0.451 470 G N -0.176 108.666 108.800 0.070 0.000 2.440 470 G HA2 -0.161 3.799 3.960 0.001 0.000 0.218 470 G HA3 -0.161 3.799 3.960 0.001 0.000 0.218 470 G C 0.870 175.855 174.900 0.142 0.000 1.154 470 G CA 0.562 45.718 45.100 0.093 0.000 0.767 470 G HN 0.461 nan 8.290 nan 0.000 0.552 474 F N 2.581 122.542 119.950 0.019 0.000 2.065 474 F HA -0.138 4.389 4.527 0.001 0.000 0.298 474 F C 2.097 177.900 175.800 0.006 0.000 1.112 474 F CA 2.094 60.096 58.000 0.002 0.000 1.212 474 F CB -0.402 38.593 39.000 -0.009 0.000 0.975 474 F HN 0.095 nan 8.300 nan 0.000 0.476 475 I N 0.474 120.966 120.570 -0.130 0.000 2.163 475 I HA -0.355 3.815 4.170 0.001 0.000 0.243 475 I C 2.610 178.602 176.117 -0.208 0.000 1.085 475 I CA 1.968 63.131 61.300 -0.227 0.000 1.347 475 I CB -0.648 37.351 38.000 -0.001 0.000 1.044 475 I HN 0.201 nan 8.210 nan 0.000 0.408 476 K N 0.852 121.193 120.400 -0.098 0.000 2.057 476 K HA -0.234 4.086 4.320 0.001 0.000 0.207 476 K C 1.569 178.103 176.600 -0.111 0.000 1.049 476 K CA 2.027 58.273 56.287 -0.067 0.000 0.931 476 K CB -0.042 32.448 32.500 -0.017 0.000 0.714 476 K HN 0.228 nan 8.250 nan 0.000 0.440 477 D N 0.164 120.475 120.400 -0.149 0.000 2.224 477 D HA -0.107 4.534 4.640 0.001 0.000 0.205 477 D C 1.694 177.885 176.300 -0.183 0.000 0.965 477 D CA 1.256 55.178 54.000 -0.130 0.000 0.852 477 D CB 0.288 41.035 40.800 -0.087 0.000 0.947 477 D HN 0.293 nan 8.370 nan 0.000 0.494 478 V N -2.124 117.596 119.914 -0.323 0.000 3.650 478 V HA 0.459 4.579 4.120 0.001 0.000 0.271 478 V C 0.886 176.859 176.094 -0.201 0.000 1.281 478 V CA -0.151 61.969 62.300 -0.300 0.000 1.120 478 V CB -0.500 31.034 31.823 -0.480 0.000 0.856 478 V HN 0.008 nan 8.190 nan 0.000 0.443 479 A N 1.186 123.904 122.820 -0.171 0.000 2.425 479 A HA 0.260 4.580 4.320 0.001 0.000 0.249 479 A C 0.334 177.875 177.584 -0.072 0.000 1.084 479 A CA -0.012 51.961 52.037 -0.107 0.000 0.781 479 A CB -0.012 18.941 19.000 -0.079 0.000 1.019 479 A HN 0.547 nan 8.150 nan 0.000 0.490 480 D N 2.485 122.854 120.400 -0.052 0.000 2.455 480 D HA 0.052 4.692 4.640 0.001 0.000 0.241 480 D C -1.298 174.984 176.300 -0.030 0.000 1.138 480 D CA -1.031 52.947 54.000 -0.036 0.000 0.877 480 D CB 0.996 41.779 40.800 -0.029 0.000 1.187 480 D HN 0.242 nan 8.370 nan 0.000 0.451 481 P HA -0.104 nan 4.420 nan 0.000 0.225 481 P C 1.079 178.370 177.300 -0.014 0.000 1.148 481 P CA 1.057 64.146 63.100 -0.018 0.000 0.779 481 P CB -0.050 31.641 31.700 -0.015 0.000 0.780 482 T N -4.834 109.710 114.554 -0.017 0.000 3.081 482 T HA 0.088 4.439 4.350 0.001 0.000 0.250 482 T C 0.960 175.648 174.700 -0.020 0.000 1.100 482 T CA -0.185 61.904 62.100 -0.018 0.000 1.038 482 T CB -0.633 68.224 68.868 -0.019 0.000 0.962 482 T HN 0.032 nan 8.240 nan 0.000 0.516 483 S N 1.112 116.801 115.700 -0.018 0.000 2.572 483 S HA 0.335 4.806 4.470 0.001 0.000 0.279 483 S C -0.378 174.216 174.600 -0.010 0.000 1.341 483 S CA -0.356 57.834 58.200 -0.017 0.000 1.043 483 S CB 0.236 63.425 63.200 -0.018 0.000 0.887 483 S HN 0.533 nan 8.310 nan 0.000 0.516 484 K N 2.861 123.255 120.400 -0.010 0.000 2.426 484 K HA 0.538 4.858 4.320 0.001 0.000 0.251 484 K C -1.207 175.408 176.600 0.026 0.000 0.941 484 K CA -0.630 55.654 56.287 -0.005 0.000 0.808 484 K CB 1.803 34.269 32.500 -0.057 0.000 1.265 484 K HN 0.590 nan 8.250 nan 0.000 0.432 485 I N 2.575 123.189 120.570 0.072 0.000 2.354 485 I HA 0.208 4.379 4.170 0.001 0.000 0.286 485 I C -0.640 175.608 176.117 0.218 0.000 1.007 485 I CA -0.372 61.005 61.300 0.129 0.000 1.167 485 I CB 0.689 38.776 38.000 0.145 0.000 1.320 485 I HN 0.732 nan 8.210 nan 0.000 0.458 489 N N 0.854 119.615 118.700 0.102 0.000 2.412 489 N HA -0.041 4.699 4.740 0.001 0.000 0.258 489 N C 0.727 176.279 175.510 0.069 0.000 1.236 489 N CA 0.890 53.974 53.050 0.057 0.000 0.882 489 N CB 0.885 39.400 38.487 0.046 0.000 1.066 489 N HN 0.593 nan 8.380 nan 0.000 0.465 490 T N 3.429 118.011 114.554 0.046 0.000 2.674 490 T HA -0.159 4.192 4.350 0.001 0.000 0.265 490 T C 1.376 176.099 174.700 0.038 0.000 1.039 490 T CA 1.340 63.468 62.100 0.045 0.000 1.150 490 T CB -0.139 68.741 68.868 0.020 0.000 0.864 490 T HN 0.550 nan 8.240 nan 0.000 0.427 491 K N 1.319 121.731 120.400 0.019 0.000 2.044 491 K HA -0.062 4.259 4.320 0.001 0.000 0.210 491 K C 2.666 179.285 176.600 0.031 0.000 1.049 491 K CA 1.414 57.709 56.287 0.015 0.000 0.927 491 K CB -0.358 32.142 32.500 0.000 0.000 0.713 491 K HN 0.296 nan 8.250 nan 0.000 0.443 492 A N 1.459 124.301 122.820 0.037 0.000 1.898 492 A HA -0.078 4.242 4.320 0.001 0.000 0.216 492 A C 1.300 178.914 177.584 0.050 0.000 1.181 492 A CA 0.601 52.663 52.037 0.041 0.000 0.620 492 A CB -0.435 18.588 19.000 0.040 0.000 0.819 492 A HN 0.193 nan 8.150 nan 0.000 0.442 496 H N 2.209 121.270 119.070 -0.015 0.000 2.319 496 H HA 0.065 4.621 4.556 0.000 0.000 0.299 496 H C 1.141 176.454 175.328 -0.025 0.000 1.092 496 H CA 1.665 57.697 56.048 -0.027 0.000 1.302 496 H CB 0.480 30.211 29.762 -0.052 0.000 1.373 496 H HN 0.142 nan 8.280 nan 0.000 0.497 497 K N 0.076 120.467 120.400 -0.014 0.000 2.103 497 K HA -0.042 4.279 4.320 0.001 0.000 0.204 497 K C 2.485 179.023 176.600 -0.103 0.000 1.052 497 K CA 0.995 57.234 56.287 -0.079 0.000 0.945 497 K CB 0.182 32.692 32.500 0.016 0.000 0.722 497 K HN 0.280 nan 8.250 nan 0.000 0.443 498 I N 1.272 121.810 120.570 -0.053 0.000 2.163 498 I HA -0.301 3.869 4.170 0.001 0.000 0.243 498 I C 2.533 178.606 176.117 -0.074 0.000 1.085 498 I CA 1.268 62.541 61.300 -0.047 0.000 1.347 498 I CB -0.411 37.582 38.000 -0.011 0.000 1.044 498 I HN 0.126 nan 8.210 nan 0.000 0.408 499 A N 0.686 123.451 122.820 -0.092 0.000 1.908 499 A HA -0.209 4.111 4.320 0.001 0.000 0.218 499 A C 2.535 180.036 177.584 -0.138 0.000 1.181 499 A CA 2.003 53.977 52.037 -0.105 0.000 0.627 499 A CB -0.902 18.035 19.000 -0.105 0.000 0.818 499 A HN 0.456 nan 8.150 nan 0.000 0.445 500 A N 0.006 122.697 122.820 -0.214 0.000 1.877 500 A HA -0.108 4.212 4.320 0.001 0.000 0.216 500 A C 2.136 179.646 177.584 -0.124 0.000 1.186 500 A CA 1.594 53.511 52.037 -0.199 0.000 0.620 500 A CB -0.628 18.212 19.000 -0.266 0.000 0.822 500 A HN 0.508 nan 8.150 nan 0.000 0.443 501 I N -0.602 119.900 120.570 -0.114 0.000 2.226 501 I HA -0.322 3.849 4.170 0.001 0.000 0.245 501 I C 2.804 178.881 176.117 -0.066 0.000 1.100 501 I CA 1.602 62.850 61.300 -0.087 0.000 1.374 501 I CB -0.515 37.432 38.000 -0.088 0.000 1.057 501 I HN 0.447 nan 8.210 nan 0.000 0.413 502 Q N 0.610 120.374 119.800 -0.061 0.000 2.124 502 Q HA -0.272 4.069 4.340 0.001 0.000 0.202 502 Q C 2.232 178.205 176.000 -0.045 0.000 0.977 502 Q CA 1.620 57.396 55.803 -0.046 0.000 0.850 502 Q CB -0.179 28.536 28.738 -0.039 0.000 0.901 502 Q HN 0.400 nan 8.270 nan 0.000 0.429 503 K N 0.944 121.311 120.400 -0.054 0.000 2.057 503 K HA -0.151 4.169 4.320 0.001 0.000 0.207 503 K C 1.979 178.553 176.600 -0.042 0.000 1.049 503 K CA 0.949 57.208 56.287 -0.047 0.000 0.931 503 K CB -0.065 32.402 32.500 -0.054 0.000 0.714 503 K HN 0.130 nan 8.250 nan 0.000 0.440 504 L N 0.858 122.052 121.223 -0.048 0.000 2.042 504 L HA -0.220 4.121 4.340 0.001 0.000 0.210 504 L C 2.349 179.198 176.870 -0.035 0.000 1.076 504 L CA 1.578 56.393 54.840 -0.042 0.000 0.749 504 L CB -0.458 41.572 42.059 -0.048 0.000 0.893 504 L HN 0.304 nan 8.230 nan 0.000 0.432 505 E N -0.121 120.057 120.200 -0.036 0.000 2.051 505 E HA -0.219 4.131 4.350 0.001 0.000 0.192 505 E C 2.361 178.946 176.600 -0.026 0.000 0.991 505 E CA 1.016 57.398 56.400 -0.030 0.000 0.799 505 E CB -0.099 29.584 29.700 -0.029 0.000 0.748 505 E HN 0.389 nan 8.360 nan 0.000 0.449 506 R N 0.576 121.060 120.500 -0.026 0.000 2.096 506 R HA -0.127 4.214 4.340 0.001 0.000 0.240 506 R C 2.517 178.805 176.300 -0.020 0.000 1.139 506 R CA 1.720 57.807 56.100 -0.022 0.000 0.952 506 R CB -0.387 29.900 30.300 -0.022 0.000 0.854 506 R HN 0.179 nan 8.270 nan 0.000 0.436 507 S N 0.479 116.166 115.700 -0.022 0.000 2.631 507 S HA -0.040 4.431 4.470 0.001 0.000 0.217 507 S C 0.487 175.076 174.600 -0.019 0.000 0.958 507 S CA 0.063 58.252 58.200 -0.019 0.000 0.920 507 S CB -0.105 63.083 63.200 -0.020 0.000 0.776 507 S HN 0.378 nan 8.310 nan 0.000 0.517 508 N N 1.925 120.613 118.700 -0.020 0.000 2.688 508 N HA -0.215 4.526 4.740 0.001 0.000 0.258 508 N C -0.517 174.981 175.510 -0.020 0.000 1.016 508 N CA 0.790 53.828 53.050 -0.020 0.000 0.747 508 N CB -1.903 36.574 38.487 -0.017 0.000 0.895 508 N HN 0.626 nan 8.380 nan 0.000 0.543 509 N N -0.371 118.315 118.700 -0.023 0.000 2.451 509 N HA 0.193 4.933 4.740 0.001 0.000 0.271 509 N C -1.299 174.195 175.510 -0.027 0.000 1.410 509 N CA -0.170 52.867 53.050 -0.023 0.000 0.884 509 N CB 0.616 39.090 38.487 -0.022 0.000 1.332 509 N HN 0.102 nan 8.380 nan 0.000 0.498 510 V N 2.515 122.413 119.914 -0.028 0.000 2.455 510 V HA 0.372 4.492 4.120 0.001 0.000 0.273 510 V C -0.079 175.999 176.094 -0.027 0.000 1.045 510 V CA -0.421 61.860 62.300 -0.031 0.000 0.976 510 V CB 0.324 32.127 31.823 -0.032 0.000 0.993 510 V HN 0.590 nan 8.190 nan 0.000 0.475 511 N N 1.991 120.674 118.700 -0.028 0.000 2.934 511 N HA 0.333 5.074 4.740 0.001 0.000 0.253 511 N C -0.042 175.452 175.510 -0.026 0.000 1.466 511 N CA -0.856 52.180 53.050 -0.023 0.000 0.858 511 N CB 0.859 39.335 38.487 -0.018 0.000 1.459 511 N HN 0.111 nan 8.380 nan 0.000 0.532 512 D N -0.481 119.907 120.400 -0.021 0.000 2.263 512 D HA -0.129 4.511 4.640 0.001 0.000 0.208 512 D C 1.061 177.346 176.300 -0.025 0.000 0.971 512 D CA 1.074 55.060 54.000 -0.023 0.000 0.867 512 D CB 0.130 40.920 40.800 -0.016 0.000 0.929 512 D HN 0.755 nan 8.370 nan 0.000 0.492 513 E N -0.177 120.010 120.200 -0.021 0.000 2.051 513 E HA -0.132 4.218 4.350 0.001 0.000 0.189 513 E C 1.917 178.502 176.600 -0.026 0.000 0.979 513 E CA 1.555 57.943 56.400 -0.020 0.000 0.803 513 E CB 0.108 29.799 29.700 -0.015 0.000 0.761 513 E HN 0.313 nan 8.360 nan 0.000 0.451 514 T N -0.466 114.071 114.554 -0.029 0.000 2.821 514 T HA -0.122 4.229 4.350 0.001 0.000 0.267 514 T C 2.030 176.701 174.700 -0.048 0.000 1.046 514 T CA 1.054 63.133 62.100 -0.035 0.000 1.139 514 T CB -0.436 68.412 68.868 -0.034 0.000 0.871 514 T HN 0.121 nan 8.240 nan 0.000 0.454 515 L N 0.769 121.960 121.223 -0.055 0.000 2.027 515 L HA -0.014 4.326 4.340 0.001 0.000 0.206 515 L C 3.107 179.929 176.870 -0.080 0.000 1.074 515 L CA 1.839 56.632 54.840 -0.078 0.000 0.745 515 L CB -0.611 41.399 42.059 -0.080 0.000 0.898 515 L HN 0.373 nan 8.230 nan 0.000 0.433 516 E N -0.312 119.855 120.200 -0.054 0.000 2.118 516 E HA -0.265 4.085 4.350 0.001 0.000 0.195 516 E C 2.330 178.908 176.600 -0.037 0.000 0.992 516 E CA 1.384 57.758 56.400 -0.042 0.000 0.804 516 E CB 0.042 29.727 29.700 -0.025 0.000 0.741 516 E HN 0.313 nan 8.360 nan 0.000 0.458 517 S N -0.544 115.135 115.700 -0.034 0.000 2.370 517 S HA -0.144 4.326 4.470 0.001 0.000 0.226 517 S C 1.940 176.526 174.600 -0.023 0.000 1.033 517 S CA 1.418 59.604 58.200 -0.023 0.000 1.011 517 S CB -0.113 63.076 63.200 -0.020 0.000 0.852 517 S HN 0.212 nan 8.310 nan 0.000 0.457 518 V N 1.843 121.728 119.914 -0.049 0.000 2.407 518 V HA -0.032 4.089 4.120 0.001 0.000 0.245 518 V C 2.347 178.397 176.094 -0.072 0.000 1.041 518 V CA 1.479 63.744 62.300 -0.060 0.000 1.040 518 V CB -0.674 31.086 31.823 -0.104 0.000 0.671 518 V HN 0.459 nan 8.190 nan 0.000 0.455 519 L N 1.032 122.180 121.223 -0.125 0.000 2.141 519 L HA -0.109 4.231 4.340 0.001 0.000 0.209 519 L C 2.515 179.422 176.870 0.061 0.000 1.094 519 L CA 1.786 56.548 54.840 -0.131 0.000 0.763 519 L CB -0.660 41.278 42.059 -0.202 0.000 0.908 519 L HN 0.544 nan 8.230 nan 0.000 0.437 520 S N -2.165 113.553 115.700 0.030 0.000 2.528 520 S HA 0.003 4.473 4.470 0.001 0.000 0.219 520 S C 1.116 175.730 174.600 0.023 0.000 0.985 520 S CA -0.209 58.012 58.200 0.035 0.000 0.914 520 S CB -0.044 63.160 63.200 0.007 0.000 0.776 520 S HN 0.251 nan 8.310 nan 0.000 0.526 521 S N 1.446 117.165 115.700 0.031 0.000 2.572 521 S HA 0.291 4.762 4.470 0.001 0.000 0.279 521 S C 0.344 174.973 174.600 0.048 0.000 1.341 521 S CA -0.433 57.786 58.200 0.031 0.000 1.043 521 S CB 0.291 63.530 63.200 0.065 0.000 0.887 521 S HN 0.263 nan 8.310 nan 0.000 0.516 522 K N 2.724 123.134 120.400 0.017 0.000 2.726 522 K HA 0.236 4.556 4.320 0.001 0.000 0.209 522 K C 0.877 177.632 176.600 0.260 0.000 1.082 522 K CA 0.411 56.760 56.287 0.103 0.000 1.081 522 K CB 0.158 32.617 32.500 -0.067 0.000 0.830 522 K HN 1.001 nan 8.250 nan 0.000 0.470 523 G N 2.157 111.021 108.800 0.106 0.000 2.305 523 G HA2 -0.320 3.641 3.960 0.001 0.000 0.287 523 G HA3 -0.320 3.641 3.960 0.001 0.000 0.287 523 G C 0.526 175.633 174.900 0.345 0.000 1.036 523 G CA 0.688 45.817 45.100 0.049 0.000 0.887 523 G HN 0.372 nan 8.290 nan 0.000 0.505 524 E N -0.517 119.813 120.200 0.215 0.000 2.338 524 E HA -0.009 4.342 4.350 0.001 0.000 0.197 524 E C 1.995 178.720 176.600 0.209 0.000 1.007 524 E CA 1.043 57.575 56.400 0.221 0.000 0.849 524 E CB -0.002 29.678 29.700 -0.033 0.000 0.774 524 E HN 0.454 nan 8.360 nan 0.000 0.506 525 N N -0.213 118.572 118.700 0.141 0.000 2.238 525 N HA 0.109 4.849 4.740 0.001 0.000 0.222 525 N C -0.653 174.915 175.510 0.097 0.000 1.133 525 N CA -0.040 53.073 53.050 0.105 0.000 0.854 525 N CB 0.301 38.829 38.487 0.069 0.000 1.041 525 N HN 0.014 nan 8.380 nan 0.000 0.510 526 L N 0.109 121.403 121.223 0.119 0.000 2.466 526 L HA 0.170 4.511 4.340 0.001 0.000 0.257 526 L C 1.644 178.566 176.870 0.088 0.000 1.189 526 L CA -0.307 54.579 54.840 0.075 0.000 0.813 526 L CB 0.941 43.011 42.059 0.019 0.000 1.118 526 L HN 0.160 nan 8.230 nan 0.000 0.471 527 S N -0.671 115.059 115.700 0.049 0.000 2.496 527 S HA 0.022 4.492 4.470 0.001 0.000 0.224 527 S C 0.256 174.850 174.600 -0.010 0.000 0.996 527 S CA 0.053 58.267 58.200 0.022 0.000 0.927 527 S CB -0.224 62.983 63.200 0.011 0.000 0.774 527 S HN 0.772 nan 8.310 nan 0.000 0.524 528 E N -1.069 119.138 120.200 0.011 0.000 2.447 528 E HA 0.379 4.730 4.350 0.001 0.000 0.279 528 E C -1.695 174.969 176.600 0.107 0.000 1.053 528 E CA -1.214 55.147 56.400 -0.065 0.000 0.840 528 E CB 0.223 29.882 29.700 -0.069 0.000 1.409 528 E HN 0.071 nan 8.360 nan 0.000 0.461 529 Y N 0.601 120.913 120.300 0.020 0.000 2.359 529 Y HA 0.261 4.812 4.550 0.000 0.000 0.330 529 Y C 0.502 176.480 175.900 0.129 0.000 1.143 529 Y CA -0.869 57.237 58.100 0.010 0.000 1.318 529 Y CB 0.360 38.707 38.460 -0.188 0.000 1.234 529 Y HN 0.307 nan 8.280 nan 0.000 0.522 530 L N 3.845 125.379 121.223 0.518 0.000 2.367 530 L HA 0.261 4.601 4.340 0.001 0.000 0.275 530 L C 0.481 177.443 176.870 0.154 0.000 1.129 530 L CA -0.200 54.782 54.840 0.237 0.000 0.839 530 L CB 0.393 42.524 42.059 0.120 0.000 1.133 530 L HN 0.707 nan 8.230 nan 0.000 0.453 531 S N 0.885 116.638 115.700 0.090 0.000 2.718 531 S HA 0.526 4.996 4.470 0.001 0.000 0.300 531 S C 1.103 175.726 174.600 0.038 0.000 1.117 531 S CA -0.161 58.072 58.200 0.056 0.000 1.002 531 S CB 0.838 64.063 63.200 0.042 0.000 1.092 531 S HN 0.554 nan 8.310 nan 0.000 0.542 532 Y N 0.088 120.402 120.300 0.023 0.000 2.049 532 Y HA 0.199 4.749 4.550 0.001 0.000 0.277 532 Y C 1.998 177.906 175.900 0.014 0.000 1.143 532 Y CA 2.084 60.193 58.100 0.014 0.000 1.115 532 Y CB -1.988 36.475 38.460 0.005 0.000 0.975 532 Y HN 1.499 nan 8.280 nan 0.000 0.487 533 K N 0.000 120.407 120.400 0.012 0.000 2.780 533 K HA 0.000 4.320 4.320 0.001 0.000 0.191 533 K CA 0.000 56.294 56.287 0.011 0.000 0.838 533 K CB 0.000 32.509 32.500 0.014 0.000 1.064 533 K HN 0.000 nan 8.250 nan 0.000 0.543