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 3d4i_1_A DATA FIRST_RESID 350 DATA SEQUENCE AMGSATISRR GILVIRHGER VDQVFGKSWL QQCTTADGKY YRPDLNFPRS DATA SEQUENCE LPRRSNGIKD FENDPPLSSC GIFQARLAGE ALLDSGVRVT AVFASPALRC DATA SEQUENCE VQTAKHILEE LKLEKKLKIR VEPGIFEWMK WEASKATLTF LTLEELKEAN DATA SEQUENCE FNVDLDYRPA LPRCSLMPAE SYDQYVERCA VSMGQIINTC PQDMGITLIV DATA SEQUENCE SHSSALDSCT RPLLGLPPRE CGDFAQLVRK IPSLGMCFCE ENREDGKWDL DATA SEQUENCE VNPPVKTLTH GANSVFNWRN WIS 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 350 A HA 0.000 nan 4.320 nan 0.000 0.244 350 A C 0.000 177.580 177.584 -0.007 0.000 1.274 350 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 350 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 351 M N 1.068 120.663 119.600 -0.008 0.000 2.419 351 M HA 0.258 4.738 4.480 0.000 0.000 0.252 351 M C 1.041 177.333 176.300 -0.012 0.000 1.143 351 M CA 0.452 55.746 55.300 -0.010 0.000 0.985 351 M CB 0.552 33.147 32.600 -0.009 0.000 1.489 351 M HN 0.414 nan 8.290 nan 0.000 0.484 352 G N 0.744 109.537 108.800 -0.011 0.000 2.503 352 G HA2 0.228 4.188 3.960 0.000 0.000 0.257 352 G HA3 0.228 4.188 3.960 0.000 0.000 0.257 352 G C 0.868 175.758 174.900 -0.017 0.000 1.214 352 G CA -0.253 44.839 45.100 -0.013 0.000 0.839 352 G HN 0.408 nan 8.290 nan 0.000 0.559 353 S N 0.846 116.535 115.700 -0.019 0.000 2.387 353 S HA -0.149 4.321 4.470 0.000 0.000 0.230 353 S C 2.209 176.793 174.600 -0.026 0.000 1.035 353 S CA 1.488 59.673 58.200 -0.025 0.000 1.014 353 S CB -0.211 62.974 63.200 -0.025 0.000 0.836 353 S HN 1.022 nan 8.310 nan 0.000 0.466 354 A N 1.171 123.979 122.820 -0.020 0.000 2.275 354 A HA 0.278 4.598 4.320 0.000 0.000 0.212 354 A C 2.121 179.697 177.584 -0.013 0.000 1.201 354 A CA 0.897 52.923 52.037 -0.017 0.000 0.843 354 A CB -0.532 18.460 19.000 -0.013 0.000 0.873 354 A HN 0.718 nan 8.150 nan 0.000 0.492 355 T N -1.716 112.831 114.554 -0.013 0.000 2.969 355 T HA 0.273 4.623 4.350 0.000 0.000 0.250 355 T C 0.790 175.484 174.700 -0.010 0.000 1.021 355 T CA 0.233 62.328 62.100 -0.009 0.000 1.003 355 T CB -0.863 68.001 68.868 -0.006 0.000 1.040 355 T HN 0.494 nan 8.240 nan 0.000 0.492 356 I N 3.293 123.853 120.570 -0.017 0.000 2.775 356 I HA 0.320 4.490 4.170 0.000 0.000 0.290 356 I C 0.413 176.518 176.117 -0.021 0.000 1.203 356 I CA -0.807 60.481 61.300 -0.020 0.000 1.433 356 I CB 0.114 38.098 38.000 -0.028 0.000 1.354 356 I HN 0.164 nan 8.210 nan 0.000 0.579 357 S N 5.531 121.223 115.700 -0.014 0.000 2.579 357 S HA 0.411 4.882 4.470 0.000 0.000 0.275 357 S C -0.047 174.537 174.600 -0.027 0.000 1.345 357 S CA -0.734 57.462 58.200 -0.007 0.000 1.031 357 S CB 0.867 64.072 63.200 0.007 0.000 0.892 357 S HN 0.739 nan 8.310 nan 0.000 0.529 358 R N 0.403 120.888 120.500 -0.025 0.000 2.562 358 R HA 0.405 4.745 4.340 0.000 0.000 0.298 358 R C -0.117 176.149 176.300 -0.056 0.000 0.961 358 R CA -0.767 55.287 56.100 -0.078 0.000 0.881 358 R CB 1.531 31.766 30.300 -0.107 0.000 1.159 358 R HN 0.659 nan 8.270 nan 0.000 0.450 359 R N 0.895 121.328 120.500 -0.112 0.000 2.585 359 R HA 0.087 4.427 4.340 0.000 0.000 0.275 359 R C -0.284 176.012 176.300 -0.007 0.000 1.018 359 R CA 0.547 56.618 56.100 -0.049 0.000 1.072 359 R CB 0.474 30.712 30.300 -0.104 0.000 0.953 359 R HN 0.825 nan 8.270 nan 0.000 0.419 360 G N 3.750 112.656 108.800 0.177 0.000 2.519 360 G HA2 0.561 4.521 3.960 0.000 0.000 0.307 360 G HA3 0.561 4.521 3.960 0.000 0.000 0.307 360 G C -1.112 174.004 174.900 0.360 0.000 1.266 360 G CA -0.580 44.660 45.100 0.232 0.000 0.970 360 G HN 0.435 nan 8.290 nan 0.000 0.481 361 I N 1.753 122.492 120.570 0.283 0.000 2.439 361 I HA 0.309 4.479 4.170 0.000 0.000 0.285 361 I C -1.218 175.082 176.117 0.305 0.000 1.021 361 I CA -0.607 60.810 61.300 0.195 0.000 1.091 361 I CB 1.742 39.697 38.000 -0.076 0.000 1.242 361 I HN 0.279 nan 8.210 nan 0.000 0.439 362 L N 8.851 130.269 121.223 0.324 0.000 2.318 362 L HA 0.498 4.838 4.340 0.000 0.000 0.277 362 L C -0.787 176.174 176.870 0.152 0.000 1.008 362 L CA -0.394 54.638 54.840 0.321 0.000 0.846 362 L CB 1.502 43.675 42.059 0.191 0.000 1.220 362 L HN 0.237 nan 8.230 nan 0.000 0.423 363 V N 6.662 126.650 119.914 0.123 0.000 2.407 363 V HA 0.483 4.603 4.120 0.000 0.000 0.278 363 V C 0.179 176.304 176.094 0.051 0.000 1.037 363 V CA -0.257 62.086 62.300 0.070 0.000 0.900 363 V CB 1.333 33.188 31.823 0.054 0.000 0.983 363 V HN 0.584 nan 8.190 nan 0.000 0.459 364 I N 4.832 125.421 120.570 0.031 0.000 2.499 364 I HA 0.481 4.651 4.170 0.000 0.000 0.288 364 I C 0.114 176.216 176.117 -0.024 0.000 1.048 364 I CA -0.610 60.691 61.300 0.002 0.000 1.062 364 I CB 1.846 39.848 38.000 0.004 0.000 1.238 364 I HN 0.523 nan 8.210 nan 0.000 0.426 365 R N 4.526 124.984 120.500 -0.069 0.000 2.490 365 R HA 0.220 4.561 4.340 0.000 0.000 0.280 365 R C -0.285 175.911 176.300 -0.174 0.000 1.077 365 R CA -0.483 55.517 56.100 -0.167 0.000 1.065 365 R CB 0.660 30.823 30.300 -0.229 0.000 1.003 365 R HN 0.674 nan 8.270 nan 0.000 0.470 366 H N 0.793 119.825 119.070 -0.064 0.000 2.895 366 H HA 0.214 4.770 4.556 0.000 0.000 0.371 366 H C 0.601 175.911 175.328 -0.030 0.000 1.219 366 H CA 0.007 56.025 56.048 -0.051 0.000 1.431 366 H CB 0.156 29.872 29.762 -0.076 0.000 1.414 366 H HN 0.713 nan 8.280 nan 0.000 0.617 367 G N -0.097 108.802 108.800 0.164 0.000 2.653 367 G HA2 0.057 4.017 3.960 0.000 0.000 0.265 367 G HA3 0.057 4.017 3.960 0.000 0.000 0.265 367 G C -0.506 174.503 174.900 0.182 0.000 1.237 367 G CA -0.590 44.575 45.100 0.108 0.000 0.946 367 G HN 0.921 nan 8.290 nan 0.000 0.522 368 E N -0.135 120.124 120.200 0.099 0.000 2.465 368 E HA 0.024 4.374 4.350 0.000 0.000 0.260 368 E C 0.647 177.273 176.600 0.044 0.000 0.980 368 E CA -0.051 56.394 56.400 0.076 0.000 0.927 368 E CB 0.326 30.061 29.700 0.059 0.000 0.934 368 E HN 0.465 nan 8.360 nan 0.000 0.459 369 R N 2.513 123.021 120.500 0.013 0.000 2.428 369 R HA 0.201 4.541 4.340 0.000 0.000 0.294 369 R C 0.849 177.039 176.300 -0.182 0.000 1.000 369 R CA -0.775 55.265 56.100 -0.100 0.000 0.960 369 R CB 0.983 31.208 30.300 -0.125 0.000 1.076 369 R HN 0.298 nan 8.270 nan 0.000 0.475 370 V N 1.341 121.069 119.914 -0.311 0.000 2.392 370 V HA -0.292 3.828 4.120 0.000 0.000 0.249 370 V C 1.815 177.728 176.094 -0.302 0.000 1.059 370 V CA 2.264 64.354 62.300 -0.350 0.000 1.051 370 V CB -0.888 30.573 31.823 -0.603 0.000 0.658 370 V HN 0.952 nan 8.190 nan 0.000 0.455 371 D N -0.064 120.047 120.400 -0.482 0.000 2.348 371 D HA -0.190 4.450 4.640 0.000 0.000 0.216 371 D C 1.888 178.146 176.300 -0.070 0.000 0.970 371 D CA 0.788 54.644 54.000 -0.240 0.000 0.889 371 D CB -0.292 40.364 40.800 -0.240 0.000 0.912 371 D HN 0.537 nan 8.370 nan 0.000 0.524 372 Q N 0.141 119.877 119.800 -0.106 0.000 2.119 372 Q HA -0.032 4.308 4.340 0.000 0.000 0.201 372 Q C 2.294 178.221 176.000 -0.122 0.000 0.972 372 Q CA 0.977 56.733 55.803 -0.079 0.000 0.847 372 Q CB 0.289 28.987 28.738 -0.067 0.000 0.903 372 Q HN 0.214 nan 8.270 nan 0.000 0.433 373 V N -0.685 119.096 119.914 -0.221 0.000 2.426 373 V HA -0.106 4.014 4.120 0.000 0.000 0.242 373 V C 1.291 177.100 176.094 -0.476 0.000 1.036 373 V CA 1.387 63.421 62.300 -0.444 0.000 1.044 373 V CB -0.182 31.183 31.823 -0.763 0.000 0.688 373 V HN 0.241 nan 8.190 nan 0.000 0.462 374 F N 0.405 120.344 119.950 -0.019 0.000 2.749 374 F HA 0.553 5.080 4.527 0.000 0.000 0.300 374 F C 1.430 177.328 175.800 0.164 0.000 1.103 374 F CA 0.537 58.592 58.000 0.092 0.000 1.342 374 F CB -0.281 38.789 39.000 0.118 0.000 1.098 374 F HN 0.285 nan 8.300 nan 0.000 0.586 375 G N 1.143 110.085 108.800 0.236 0.000 2.728 375 G HA2 -0.281 3.679 3.960 0.000 0.000 0.294 375 G HA3 -0.281 3.679 3.960 0.000 0.000 0.294 375 G C 0.864 175.954 174.900 0.316 0.000 1.342 375 G CA -0.151 45.076 45.100 0.212 0.000 0.866 375 G HN 0.359 nan 8.290 nan 0.000 0.534 376 K N -0.868 119.675 120.400 0.240 0.000 2.283 376 K HA 0.029 4.349 4.320 0.000 0.000 0.202 376 K C 2.222 178.971 176.600 0.248 0.000 1.048 376 K CA 2.207 58.651 56.287 0.261 0.000 0.948 376 K CB -0.162 32.433 32.500 0.159 0.000 0.742 376 K HN 1.127 nan 8.250 nan 0.000 0.458 377 S N 1.367 117.192 115.700 0.207 0.000 2.650 377 S HA -0.024 4.446 4.470 0.000 0.000 0.219 377 S C 1.662 176.338 174.600 0.127 0.000 0.960 377 S CA -0.486 57.786 58.200 0.120 0.000 0.925 377 S CB -0.849 62.416 63.200 0.109 0.000 0.775 377 S HN 0.606 nan 8.310 nan 0.000 0.525 378 W N 1.122 122.543 121.300 0.201 0.000 2.321 378 W HA -0.198 4.463 4.660 0.000 0.000 0.306 378 W C 1.288 177.962 176.519 0.258 0.000 1.217 378 W CA 0.660 58.176 57.345 0.286 0.000 1.257 378 W CB -1.183 28.438 29.460 0.269 0.000 1.145 378 W HN 0.433 nan 8.180 nan 0.000 0.509 379 L N 1.996 122.519 121.223 -1.166 0.000 2.093 379 L HA -0.186 4.154 4.340 0.000 0.000 0.208 379 L C 2.648 179.277 176.870 -0.402 0.000 1.085 379 L CA 2.286 56.461 54.840 -1.109 0.000 0.755 379 L CB -1.038 40.306 42.059 -1.191 0.000 0.904 379 L HN -0.071 nan 8.230 nan 0.000 0.435 380 Q N -0.675 118.974 119.800 -0.253 0.000 2.167 380 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 380 Q C 2.192 178.142 176.000 -0.083 0.000 0.970 380 Q CA 1.443 57.176 55.803 -0.117 0.000 0.855 380 Q CB -0.285 28.415 28.738 -0.065 0.000 0.911 380 Q HN 0.612 nan 8.270 nan 0.000 0.438 381 Q N -0.819 118.934 119.800 -0.078 0.000 2.170 381 Q HA -0.116 4.224 4.340 0.000 0.000 0.203 381 Q C 1.455 177.233 176.000 -0.370 0.000 0.976 381 Q CA 1.420 57.145 55.803 -0.130 0.000 0.858 381 Q CB -0.067 28.649 28.738 -0.037 0.000 0.907 381 Q HN 0.622 nan 8.270 nan 0.000 0.433 382 C N -1.650 117.398 119.300 -0.419 0.000 2.881 382 C HA 0.385 4.845 4.460 0.000 0.000 0.290 382 C C 0.385 175.210 174.990 -0.275 0.000 1.362 382 C CA -0.915 57.665 59.018 -0.730 0.000 1.757 382 C CB -0.732 26.546 27.740 -0.770 0.000 2.265 382 C HN -0.053 nan 8.230 nan 0.000 0.600 383 T N 2.851 117.386 114.554 -0.032 0.000 2.770 383 T HA 0.503 4.853 4.350 0.000 0.000 0.283 383 T C 0.530 175.300 174.700 0.117 0.000 0.988 383 T CA 0.210 62.350 62.100 0.067 0.000 0.957 383 T CB 1.469 70.338 68.868 0.003 0.000 0.930 383 T HN 0.640 nan 8.240 nan 0.000 0.443 384 T N 0.609 115.209 114.554 0.076 0.000 2.766 384 T HA 0.455 4.805 4.350 0.000 0.000 0.295 384 T C 1.878 176.546 174.700 -0.054 0.000 1.024 384 T CA -0.266 61.783 62.100 -0.084 0.000 1.018 384 T CB 0.595 69.354 68.868 -0.182 0.000 1.002 384 T HN 0.526 nan 8.240 nan 0.000 0.532 385 A N 1.061 123.831 122.820 -0.084 0.000 2.032 385 A HA -0.100 4.220 4.320 0.000 0.000 0.221 385 A C 1.873 179.435 177.584 -0.036 0.000 1.165 385 A CA 1.702 53.707 52.037 -0.053 0.000 0.645 385 A CB -0.876 18.087 19.000 -0.061 0.000 0.807 385 A HN 0.976 nan 8.150 nan 0.000 0.453 386 D N -2.235 118.141 120.400 -0.040 0.000 2.325 386 D HA 0.269 4.909 4.640 0.000 0.000 0.225 386 D C 1.059 177.358 176.300 -0.001 0.000 1.096 386 D CA 0.770 54.757 54.000 -0.021 0.000 0.844 386 D CB -0.435 40.349 40.800 -0.026 0.000 0.925 386 D HN 0.762 nan 8.370 nan 0.000 0.513 387 G N 0.682 109.485 108.800 0.006 0.000 2.141 387 G HA2 -0.240 3.720 3.960 0.000 0.000 0.242 387 G HA3 -0.240 3.720 3.960 0.000 0.000 0.242 387 G C 0.141 175.076 174.900 0.058 0.000 0.982 387 G CA -0.164 44.954 45.100 0.029 0.000 0.662 387 G HN 0.278 nan 8.290 nan 0.000 0.527 388 K N -0.512 119.922 120.400 0.057 0.000 2.098 388 K HA 0.468 4.788 4.320 0.000 0.000 0.258 388 K C -0.225 176.468 176.600 0.154 0.000 0.973 388 K CA -0.997 55.348 56.287 0.097 0.000 0.898 388 K CB 1.396 33.934 32.500 0.063 0.000 1.057 388 K HN 0.175 nan 8.250 nan 0.000 0.447 389 Y N 2.665 123.001 120.300 0.060 0.000 2.425 389 Y HA 0.101 4.652 4.550 0.000 0.000 0.331 389 Y C -0.512 175.465 175.900 0.128 0.000 1.157 389 Y CA 0.093 58.225 58.100 0.053 0.000 1.372 389 Y CB 0.255 38.718 38.460 0.005 0.000 1.253 389 Y HN 0.527 nan 8.280 nan 0.000 0.536 390 Y N 3.010 122.829 120.300 -0.801 0.000 2.644 390 Y HA 0.706 5.256 4.550 0.000 0.000 0.338 390 Y C -1.607 173.705 175.900 -0.981 0.000 1.119 390 Y CA -2.157 55.515 58.100 -0.713 0.000 1.060 390 Y CB 1.106 39.348 38.460 -0.363 0.000 1.294 390 Y HN 0.487 nan 8.280 nan 0.000 0.472 391 R N 2.443 122.475 120.500 -0.780 0.000 2.239 391 R HA 0.333 4.673 4.340 0.000 0.000 0.332 391 R C -2.234 173.623 176.300 -0.737 0.000 0.988 391 R CA -1.718 53.926 56.100 -0.759 0.000 0.859 391 R CB 1.077 31.231 30.300 -0.243 0.000 1.148 391 R HN 0.549 nan 8.270 nan 0.000 0.482 392 P HA -0.025 nan 4.420 nan 0.000 0.241 392 P C -0.476 176.662 177.300 -0.269 0.000 1.191 392 P CA 0.878 63.596 63.100 -0.637 0.000 0.771 392 P CB 0.498 31.734 31.700 -0.774 0.000 0.929 393 D N -0.659 119.637 120.400 -0.174 0.000 2.736 393 D HA 0.116 4.756 4.640 0.000 0.000 0.223 393 D C 0.844 177.254 176.300 0.183 0.000 1.231 393 D CA -0.526 53.546 54.000 0.119 0.000 0.818 393 D CB 1.583 42.562 40.800 0.297 0.000 1.587 393 D HN -0.250 nan 8.370 nan 0.000 0.463 394 L N 2.135 123.461 121.223 0.172 0.000 2.456 394 L HA -0.036 4.304 4.340 0.000 0.000 0.224 394 L C 1.740 178.717 176.870 0.179 0.000 1.148 394 L CA 0.520 55.444 54.840 0.139 0.000 0.825 394 L CB -0.379 41.735 42.059 0.091 0.000 0.937 394 L HN 0.294 nan 8.230 nan 0.000 0.450 395 N N -0.113 118.745 118.700 0.264 0.000 2.467 395 N HA -0.022 4.718 4.740 0.000 0.000 0.184 395 N C 0.204 175.823 175.510 0.181 0.000 1.106 395 N CA 0.067 53.261 53.050 0.240 0.000 0.892 395 N CB 0.080 38.751 38.487 0.307 0.000 0.969 395 N HN -0.002 nan 8.380 nan 0.000 0.454 396 F N 1.927 121.912 119.950 0.059 0.000 2.471 396 F HA 0.254 4.781 4.527 0.000 0.000 0.353 396 F C -1.453 174.412 175.800 0.109 0.000 1.113 396 F CA -1.971 56.053 58.000 0.039 0.000 1.262 396 F CB 0.309 39.251 39.000 -0.096 0.000 1.146 396 F HN 0.031 nan 8.300 nan 0.000 0.578 397 P HA 0.118 nan 4.420 nan 0.000 0.272 397 P C 0.405 177.874 177.300 0.282 0.000 1.240 397 P CA -0.261 62.967 63.100 0.213 0.000 0.791 397 P CB 0.757 32.531 31.700 0.122 0.000 0.978 398 R N 0.222 120.836 120.500 0.191 0.000 2.105 398 R HA -0.057 4.283 4.340 0.000 0.000 0.239 398 R C 0.882 177.333 176.300 0.251 0.000 1.135 398 R CA 1.687 57.901 56.100 0.190 0.000 0.967 398 R CB -0.109 30.261 30.300 0.117 0.000 0.861 398 R HN 0.754 nan 8.270 nan 0.000 0.442 399 S N -1.648 114.138 115.700 0.143 0.000 2.596 399 S HA 0.459 4.929 4.470 0.000 0.000 0.270 399 S C -0.873 173.572 174.600 -0.258 0.000 1.155 399 S CA -1.184 57.017 58.200 0.001 0.000 0.827 399 S CB 1.618 64.844 63.200 0.043 0.000 1.130 399 S HN 0.011 nan 8.310 nan 0.000 0.467 400 L N 1.272 122.216 121.223 -0.465 0.000 2.331 400 L HA 0.596 4.936 4.340 0.000 0.000 0.275 400 L C -2.348 174.501 176.870 -0.036 0.000 1.022 400 L CA -2.323 52.264 54.840 -0.423 0.000 0.812 400 L CB 1.114 42.617 42.059 -0.926 0.000 1.257 400 L HN 0.514 nan 8.230 nan 0.000 0.435 401 P HA 0.078 nan 4.420 nan 0.000 0.266 401 P C -0.540 176.939 177.300 0.298 0.000 1.195 401 P CA -0.350 62.917 63.100 0.279 0.000 0.768 401 P CB 0.363 32.290 31.700 0.378 0.000 0.838 402 R N 2.857 123.473 120.500 0.194 0.000 2.502 402 R HA 0.117 4.457 4.340 0.000 0.000 0.292 402 R C 0.512 176.899 176.300 0.145 0.000 0.998 402 R CA 0.660 56.855 56.100 0.158 0.000 1.056 402 R CB 0.008 30.373 30.300 0.109 0.000 0.939 402 R HN 0.540 nan 8.270 nan 0.000 0.411 403 R N 0.448 121.022 120.500 0.123 0.000 2.837 403 R HA 0.250 4.590 4.340 0.000 0.000 0.271 403 R C -0.572 175.736 176.300 0.012 0.000 0.993 403 R CA -0.528 55.588 56.100 0.027 0.000 0.931 403 R CB 1.455 31.699 30.300 -0.094 0.000 1.206 403 R HN 0.713 nan 8.270 nan 0.000 0.474 404 S N 1.306 116.989 115.700 -0.028 0.000 2.576 404 S HA 0.163 4.633 4.470 0.000 0.000 0.276 404 S C -0.087 174.497 174.600 -0.027 0.000 1.339 404 S CA -0.058 58.131 58.200 -0.019 0.000 1.039 404 S CB 0.454 63.638 63.200 -0.027 0.000 0.902 404 S HN 0.894 nan 8.310 nan 0.000 0.516 405 N N 0.806 119.503 118.700 -0.005 0.000 2.741 405 N HA -0.173 4.567 4.740 0.000 0.000 0.251 405 N C 0.675 176.201 175.510 0.026 0.000 1.112 405 N CA 0.211 53.263 53.050 0.002 0.000 0.750 405 N CB -2.011 36.467 38.487 -0.015 0.000 1.119 405 N HN 1.454 nan 8.380 nan 0.000 0.561 406 G N 0.872 109.702 108.800 0.050 0.000 2.601 406 G HA2 -0.365 3.595 3.960 0.000 0.000 0.261 406 G HA3 -0.365 3.595 3.960 0.000 0.000 0.261 406 G C 0.684 175.686 174.900 0.169 0.000 1.289 406 G CA 0.121 45.281 45.100 0.100 0.000 0.920 406 G HN 0.320 nan 8.290 nan 0.000 0.571 407 I N 0.552 121.254 120.570 0.220 0.000 2.454 407 I HA -0.075 4.095 4.170 0.000 0.000 0.254 407 I C 2.678 178.995 176.117 0.334 0.000 1.156 407 I CA 2.065 63.574 61.300 0.348 0.000 1.433 407 I CB -0.246 37.878 38.000 0.207 0.000 1.082 407 I HN 0.565 nan 8.210 nan 0.000 0.432 408 K N 0.310 120.805 120.400 0.159 0.000 2.283 408 K HA -0.175 4.145 4.320 0.000 0.000 0.202 408 K C 1.194 177.842 176.600 0.081 0.000 1.048 408 K CA 1.168 57.511 56.287 0.094 0.000 0.948 408 K CB -0.020 32.507 32.500 0.044 0.000 0.742 408 K HN 0.347 nan 8.250 nan 0.000 0.458 409 D N -0.179 120.236 120.400 0.025 0.000 2.317 409 D HA -0.077 4.563 4.640 0.000 0.000 0.211 409 D C 1.143 177.401 176.300 -0.069 0.000 0.966 409 D CA 0.691 54.644 54.000 -0.078 0.000 0.876 409 D CB -0.059 40.627 40.800 -0.190 0.000 0.927 409 D HN 0.127 nan 8.370 nan 0.000 0.519 410 F N 0.949 120.984 119.950 0.142 0.000 2.451 410 F HA -0.035 4.492 4.527 0.000 0.000 0.299 410 F C 2.208 178.233 175.800 0.375 0.000 1.101 410 F CA 0.338 58.504 58.000 0.277 0.000 1.436 410 F CB -0.200 39.027 39.000 0.379 0.000 1.074 410 F HN -0.137 nan 8.300 nan 0.000 0.553 411 E N 0.910 121.317 120.200 0.345 0.000 2.132 411 E HA -0.284 4.066 4.350 0.000 0.000 0.218 411 E C 1.353 178.165 176.600 0.352 0.000 1.058 411 E CA 2.085 58.636 56.400 0.252 0.000 0.882 411 E CB -0.221 29.546 29.700 0.112 0.000 0.774 411 E HN 0.209 nan 8.360 nan 0.000 0.467 412 N N -0.207 118.646 118.700 0.254 0.000 2.203 412 N HA 0.042 4.782 4.740 0.000 0.000 0.207 412 N C -0.722 174.935 175.510 0.246 0.000 1.130 412 N CA 0.301 53.485 53.050 0.223 0.000 0.861 412 N CB 0.860 39.424 38.487 0.128 0.000 1.005 412 N HN 0.071 nan 8.380 nan 0.000 0.507 413 D N 0.789 121.364 120.400 0.292 0.000 2.735 413 D HA 0.170 4.810 4.640 0.000 0.000 0.291 413 D C -2.730 173.763 176.300 0.320 0.000 1.205 413 D CA -1.578 52.586 54.000 0.273 0.000 0.777 413 D CB 1.296 42.218 40.800 0.203 0.000 1.234 413 D HN -0.012 nan 8.370 nan 0.000 0.520 414 P HA 0.300 nan 4.420 nan 0.000 0.274 414 P C -2.644 174.630 177.300 -0.044 0.000 1.231 414 P CA -1.268 61.839 63.100 0.011 0.000 0.790 414 P CB 0.915 32.377 31.700 -0.396 0.000 0.951 415 P HA 0.223 nan 4.420 nan 0.000 0.276 415 P C 0.035 177.272 177.300 -0.105 0.000 1.261 415 P CA -0.417 62.660 63.100 -0.038 0.000 0.800 415 P CB 0.807 32.487 31.700 -0.034 0.000 1.066 416 L N 0.593 121.809 121.223 -0.012 0.000 2.461 416 L HA 0.072 4.412 4.340 0.000 0.000 0.272 416 L C 1.581 178.436 176.870 -0.025 0.000 1.197 416 L CA -0.036 54.803 54.840 -0.002 0.000 0.836 416 L CB 0.095 42.201 42.059 0.078 0.000 1.105 416 L HN 0.525 nan 8.230 nan 0.000 0.477 417 S N 1.074 116.753 115.700 -0.034 0.000 2.617 417 S HA 0.087 4.557 4.470 0.000 0.000 0.259 417 S C 1.167 175.789 174.600 0.037 0.000 1.301 417 S CA -0.414 57.778 58.200 -0.012 0.000 0.984 417 S CB 1.269 64.466 63.200 -0.005 0.000 0.954 417 S HN 0.609 nan 8.310 nan 0.000 0.572 418 S N -0.069 115.667 115.700 0.061 0.000 2.383 418 S HA -0.158 4.312 4.470 0.000 0.000 0.229 418 S C 2.001 176.647 174.600 0.078 0.000 1.030 418 S CA 1.273 59.510 58.200 0.062 0.000 1.002 418 S CB -1.001 62.241 63.200 0.070 0.000 0.829 418 S HN 0.811 nan 8.310 nan 0.000 0.467 419 C N 1.798 121.153 119.300 0.093 0.000 2.440 419 C HA 0.058 4.518 4.460 0.000 0.000 0.278 419 C C 2.877 177.993 174.990 0.209 0.000 1.295 419 C CA 0.782 59.907 59.018 0.179 0.000 1.738 419 C CB -1.660 26.157 27.740 0.128 0.000 1.987 419 C HN 0.644 nan 8.230 nan 0.000 0.492 420 G N 0.567 109.430 108.800 0.104 0.000 2.440 420 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 420 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 420 G C 1.519 176.424 174.900 0.009 0.000 1.154 420 G CA 1.220 46.358 45.100 0.062 0.000 0.767 420 G HN 0.594 nan 8.290 nan 0.000 0.552 421 I N 0.066 120.622 120.570 -0.022 0.000 2.179 421 I HA -0.129 4.041 4.170 0.000 0.000 0.242 421 I C 2.463 178.482 176.117 -0.163 0.000 1.088 421 I CA 1.301 62.474 61.300 -0.212 0.000 1.357 421 I CB -0.340 37.487 38.000 -0.288 0.000 1.051 421 I HN 0.253 nan 8.210 nan 0.000 0.409 422 F N 2.016 121.881 119.950 -0.142 0.000 2.095 422 F HA -0.294 4.233 4.527 0.000 0.000 0.298 422 F C 2.488 178.248 175.800 -0.068 0.000 1.104 422 F CA 1.765 59.701 58.000 -0.107 0.000 1.232 422 F CB -0.703 38.235 39.000 -0.103 0.000 0.987 422 F HN 0.060 nan 8.300 nan 0.000 0.475 423 Q N 0.668 120.083 119.800 -0.643 0.000 2.084 423 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 423 Q C 2.559 178.348 176.000 -0.351 0.000 0.978 423 Q CA 1.712 57.121 55.803 -0.656 0.000 0.844 423 Q CB -0.606 27.973 28.738 -0.265 0.000 0.898 423 Q HN 0.595 nan 8.270 nan 0.000 0.426 424 A N 1.321 124.030 122.820 -0.186 0.000 1.877 424 A HA -0.190 4.130 4.320 0.000 0.000 0.216 424 A C 2.026 179.570 177.584 -0.067 0.000 1.186 424 A CA 1.332 53.327 52.037 -0.070 0.000 0.620 424 A CB -0.383 18.646 19.000 0.049 0.000 0.822 424 A HN 0.201 nan 8.150 nan 0.000 0.443 425 R N -1.248 119.193 120.500 -0.099 0.000 2.081 425 R HA -0.080 4.260 4.340 0.000 0.000 0.235 425 R C 2.094 178.344 176.300 -0.083 0.000 1.131 425 R CA 1.335 57.402 56.100 -0.054 0.000 0.960 425 R CB -0.545 29.729 30.300 -0.044 0.000 0.856 425 R HN 0.464 nan 8.270 nan 0.000 0.436 426 L N 0.813 121.925 121.223 -0.185 0.000 2.017 426 L HA -0.124 4.217 4.340 0.000 0.000 0.208 426 L C 2.339 179.135 176.870 -0.124 0.000 1.073 426 L CA 1.900 56.636 54.840 -0.174 0.000 0.745 426 L CB -0.602 41.244 42.059 -0.355 0.000 0.894 426 L HN 0.139 nan 8.230 nan 0.000 0.432 427 A N -0.649 122.087 122.820 -0.141 0.000 1.883 427 A HA -0.149 4.171 4.320 0.000 0.000 0.217 427 A C 2.352 179.899 177.584 -0.061 0.000 1.186 427 A CA 1.788 53.769 52.037 -0.093 0.000 0.624 427 A CB -1.641 17.305 19.000 -0.090 0.000 0.822 427 A HN 0.524 nan 8.150 nan 0.000 0.444 428 G N -0.689 108.085 108.800 -0.043 0.000 2.446 428 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 428 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 428 G C 1.494 176.380 174.900 -0.022 0.000 1.168 428 G CA 1.132 46.220 45.100 -0.021 0.000 0.771 428 G HN 0.681 nan 8.290 nan 0.000 0.551 429 E N 0.518 120.705 120.200 -0.023 0.000 2.085 429 E HA -0.097 4.254 4.350 0.000 0.000 0.194 429 E C 2.766 179.353 176.600 -0.023 0.000 0.994 429 E CA 1.053 57.442 56.400 -0.017 0.000 0.801 429 E CB -0.247 29.446 29.700 -0.011 0.000 0.743 429 E HN 0.345 nan 8.360 nan 0.000 0.453 430 A N 1.030 123.829 122.820 -0.034 0.000 1.902 430 A HA -0.146 4.174 4.320 0.000 0.000 0.217 430 A C 2.217 179.775 177.584 -0.042 0.000 1.181 430 A CA 1.098 53.113 52.037 -0.037 0.000 0.623 430 A CB -0.660 18.311 19.000 -0.047 0.000 0.818 430 A HN 0.305 nan 8.150 nan 0.000 0.443 431 L N -1.138 120.056 121.223 -0.048 0.000 2.012 431 L HA -0.212 4.128 4.340 0.000 0.000 0.210 431 L C 2.558 179.407 176.870 -0.035 0.000 1.073 431 L CA 1.332 56.142 54.840 -0.051 0.000 0.748 431 L CB -0.550 41.479 42.059 -0.049 0.000 0.891 431 L HN 0.461 nan 8.230 nan 0.000 0.431 432 L N 0.036 121.244 121.223 -0.024 0.000 1.990 432 L HA -0.284 4.056 4.340 0.000 0.000 0.213 432 L C 2.073 178.933 176.870 -0.016 0.000 1.072 432 L CA 1.999 56.830 54.840 -0.016 0.000 0.755 432 L CB -0.729 41.324 42.059 -0.010 0.000 0.889 432 L HN 0.235 nan 8.230 nan 0.000 0.432 433 D N -0.935 119.454 120.400 -0.017 0.000 2.149 433 D HA -0.171 4.469 4.640 0.000 0.000 0.198 433 D C 2.404 178.693 176.300 -0.018 0.000 0.990 433 D CA 1.502 55.493 54.000 -0.015 0.000 0.839 433 D CB -0.262 40.529 40.800 -0.015 0.000 0.948 433 D HN 0.584 nan 8.370 nan 0.000 0.460 434 S N -0.771 114.913 115.700 -0.026 0.000 2.474 434 S HA 0.055 4.525 4.470 0.000 0.000 0.235 434 S C 1.902 176.489 174.600 -0.021 0.000 0.997 434 S CA 1.216 59.398 58.200 -0.030 0.000 0.949 434 S CB -0.129 63.041 63.200 -0.051 0.000 0.766 434 S HN 0.359 nan 8.310 nan 0.000 0.517 435 G N 0.667 109.457 108.800 -0.016 0.000 2.184 435 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 435 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 435 G C 0.312 175.209 174.900 -0.004 0.000 0.975 435 G CA 0.428 45.523 45.100 -0.008 0.000 0.642 435 G HN 1.689 nan 8.290 nan 0.000 0.536 436 V N -1.724 118.183 119.914 -0.012 0.000 2.999 436 V HA 0.589 4.709 4.120 0.000 0.000 0.307 436 V C 0.889 176.989 176.094 0.009 0.000 1.084 436 V CA 0.024 62.323 62.300 -0.002 0.000 1.155 436 V CB 1.092 32.900 31.823 -0.025 0.000 0.975 436 V HN 0.511 nan 8.190 nan 0.000 0.490 437 R N 2.917 123.433 120.500 0.027 0.000 2.196 437 R HA 0.563 4.903 4.340 0.000 0.000 0.340 437 R C -1.100 175.226 176.300 0.043 0.000 1.043 437 R CA -0.455 55.664 56.100 0.031 0.000 0.883 437 R CB 0.932 31.253 30.300 0.035 0.000 1.078 437 R HN 0.797 nan 8.270 nan 0.000 0.462 438 V N 4.669 124.602 119.914 0.031 0.000 2.407 438 V HA 0.154 4.274 4.120 0.000 0.000 0.278 438 V C 1.136 177.252 176.094 0.036 0.000 1.037 438 V CA -0.140 62.184 62.300 0.040 0.000 0.900 438 V CB 1.420 33.256 31.823 0.022 0.000 0.983 438 V HN 1.000 nan 8.190 nan 0.000 0.459 439 T N 0.662 115.247 114.554 0.052 0.000 2.975 439 T HA 0.641 4.991 4.350 0.000 0.000 0.257 439 T C 0.296 175.012 174.700 0.026 0.000 1.003 439 T CA 0.474 62.599 62.100 0.042 0.000 0.932 439 T CB 0.633 69.538 68.868 0.061 0.000 1.087 439 T HN 1.047 nan 8.240 nan 0.000 0.512 440 A N 0.622 123.461 122.820 0.032 0.000 2.605 440 A HA 0.737 5.057 4.320 0.000 0.000 0.294 440 A C -1.540 176.025 177.584 -0.031 0.000 1.062 440 A CA -0.474 51.544 52.037 -0.032 0.000 0.682 440 A CB 1.712 20.739 19.000 0.045 0.000 1.278 440 A HN 1.097 nan 8.150 nan 0.000 0.410 441 V N 0.575 120.361 119.914 -0.215 0.000 2.668 441 V HA 0.878 4.998 4.120 0.000 0.000 0.304 441 V C -1.990 173.868 176.094 -0.393 0.000 1.071 441 V CA -0.754 61.462 62.300 -0.141 0.000 0.894 441 V CB 1.172 32.963 31.823 -0.054 0.000 1.008 441 V HN 0.836 nan 8.190 nan 0.000 0.425 442 F N 4.630 124.524 119.950 -0.093 0.000 2.480 442 F HA 0.951 5.478 4.527 0.000 0.000 0.329 442 F C 0.576 176.336 175.800 -0.066 0.000 1.091 442 F CA 0.031 57.956 58.000 -0.125 0.000 0.972 442 F CB 2.288 41.220 39.000 -0.112 0.000 1.150 442 F HN 0.902 nan 8.300 nan 0.000 0.467 443 A N 1.268 124.140 122.820 0.087 0.000 2.475 443 A HA 0.614 4.934 4.320 0.000 0.000 0.301 443 A C -0.417 177.205 177.584 0.063 0.000 1.059 443 A CA -0.818 51.251 52.037 0.053 0.000 0.710 443 A CB 1.422 20.416 19.000 -0.010 0.000 1.288 443 A HN 0.695 nan 8.150 nan 0.000 0.408 444 S N 2.306 118.054 115.700 0.081 0.000 2.558 444 S HA 0.183 4.653 4.470 0.000 0.000 0.291 444 S C -0.958 173.640 174.600 -0.003 0.000 1.306 444 S CA -0.180 58.102 58.200 0.138 0.000 1.056 444 S CB 0.440 63.800 63.200 0.267 0.000 0.836 444 S HN 0.509 nan 8.310 nan 0.000 0.504 445 P HA 0.045 nan 4.420 nan 0.000 0.228 445 P C 0.318 177.343 177.300 -0.457 0.000 1.151 445 P CA 0.524 63.312 63.100 -0.521 0.000 0.770 445 P CB -0.413 30.596 31.700 -1.153 0.000 0.786 446 A N 0.423 123.186 122.820 -0.094 0.000 2.540 446 A HA -0.003 4.317 4.320 0.000 0.000 0.239 446 A C 1.398 179.000 177.584 0.030 0.000 1.061 446 A CA -0.297 51.849 52.037 0.181 0.000 0.758 446 A CB -0.316 18.957 19.000 0.455 0.000 0.991 446 A HN 0.094 nan 8.150 nan 0.000 0.502 447 L N 3.227 124.485 121.223 0.059 0.000 2.013 447 L HA -0.241 4.099 4.340 0.000 0.000 0.212 447 L C 2.783 179.641 176.870 -0.020 0.000 1.073 447 L CA 2.772 57.608 54.840 -0.008 0.000 0.753 447 L CB -0.625 41.495 42.059 0.101 0.000 0.890 447 L HN 0.906 nan 8.230 nan 0.000 0.432 448 R N -1.283 119.201 120.500 -0.027 0.000 2.117 448 R HA -0.183 4.158 4.340 0.000 0.000 0.243 448 R C 2.116 178.389 176.300 -0.045 0.000 1.143 448 R CA 1.868 57.917 56.100 -0.085 0.000 0.968 448 R CB -1.795 28.321 30.300 -0.307 0.000 0.863 448 R HN 0.464 nan 8.270 nan 0.000 0.444 449 C N 0.716 119.974 119.300 -0.069 0.000 2.500 449 C HA 0.074 4.534 4.460 0.000 0.000 0.279 449 C C 2.860 177.838 174.990 -0.019 0.000 1.288 449 C CA 0.171 59.169 59.018 -0.033 0.000 1.710 449 C CB -0.429 27.259 27.740 -0.086 0.000 2.052 449 C HN 0.348 nan 8.230 nan 0.000 0.488 450 V N 0.999 120.866 119.914 -0.078 0.000 2.392 450 V HA -0.288 3.832 4.120 0.000 0.000 0.249 450 V C 2.460 178.559 176.094 0.009 0.000 1.059 450 V CA 1.912 64.135 62.300 -0.128 0.000 1.051 450 V CB -0.925 30.677 31.823 -0.369 0.000 0.658 450 V HN 0.625 nan 8.190 nan 0.000 0.455 451 Q N -0.360 119.482 119.800 0.070 0.000 2.046 451 Q HA -0.175 4.166 4.340 0.000 0.000 0.200 451 Q C 2.413 178.528 176.000 0.192 0.000 0.975 451 Q CA 2.091 58.041 55.803 0.245 0.000 0.836 451 Q CB -0.412 28.487 28.738 0.269 0.000 0.896 451 Q HN 0.645 nan 8.270 nan 0.000 0.428 452 T N 1.063 115.720 114.554 0.172 0.000 2.684 452 T HA -0.218 4.132 4.350 0.000 0.000 0.267 452 T C 1.917 176.684 174.700 0.112 0.000 1.036 452 T CA 1.349 63.546 62.100 0.161 0.000 1.148 452 T CB -0.392 68.547 68.868 0.119 0.000 0.863 452 T HN 0.417 nan 8.240 nan 0.000 0.436 453 A N 1.719 124.584 122.820 0.074 0.000 1.883 453 A HA -0.175 4.145 4.320 0.000 0.000 0.217 453 A C 2.235 179.842 177.584 0.040 0.000 1.186 453 A CA 2.154 54.220 52.037 0.047 0.000 0.624 453 A CB -0.638 18.377 19.000 0.026 0.000 0.822 453 A HN 0.515 nan 8.150 nan 0.000 0.444 454 K N -1.353 119.074 120.400 0.044 0.000 2.032 454 K HA -0.246 4.074 4.320 0.000 0.000 0.209 454 K C 2.011 178.552 176.600 -0.099 0.000 1.048 454 K CA 1.739 57.999 56.287 -0.044 0.000 0.927 454 K CB -0.363 32.080 32.500 -0.095 0.000 0.712 454 K HN 0.640 nan 8.250 nan 0.000 0.441 455 H N 0.569 119.666 119.070 0.045 0.000 2.357 455 H HA -0.069 4.487 4.556 0.000 0.000 0.301 455 H C 2.302 177.630 175.328 0.001 0.000 1.082 455 H CA 1.573 57.630 56.048 0.016 0.000 1.342 455 H CB -0.212 29.563 29.762 0.022 0.000 1.389 455 H HN 0.244 nan 8.280 nan 0.000 0.511 456 I N 0.583 121.221 120.570 0.112 0.000 2.127 456 I HA -0.291 3.880 4.170 0.000 0.000 0.241 456 I C 2.494 178.627 176.117 0.027 0.000 1.075 456 I CA 1.082 62.411 61.300 0.048 0.000 1.334 456 I CB -0.340 37.678 38.000 0.029 0.000 1.040 456 I HN 0.101 nan 8.210 nan 0.000 0.405 457 L N 0.232 121.464 121.223 0.017 0.000 2.083 457 L HA -0.232 4.108 4.340 0.000 0.000 0.209 457 L C 2.512 179.381 176.870 -0.000 0.000 1.083 457 L CA 1.467 56.307 54.840 0.000 0.000 0.752 457 L CB -0.520 41.532 42.059 -0.012 0.000 0.899 457 L HN 0.263 nan 8.230 nan 0.000 0.433 458 E N -0.444 119.759 120.200 0.006 0.000 2.077 458 E HA -0.210 4.141 4.350 0.000 0.000 0.193 458 E C 2.096 178.707 176.600 0.018 0.000 0.989 458 E CA 0.980 57.385 56.400 0.009 0.000 0.800 458 E CB 0.083 29.795 29.700 0.021 0.000 0.746 458 E HN 0.382 nan 8.360 nan 0.000 0.452 459 E N 0.218 120.435 120.200 0.028 0.000 2.208 459 E HA -0.100 4.250 4.350 0.000 0.000 0.193 459 E C 1.800 178.403 176.600 0.006 0.000 0.988 459 E CA 0.350 56.761 56.400 0.018 0.000 0.828 459 E CB 0.089 29.800 29.700 0.017 0.000 0.763 459 E HN 0.167 nan 8.360 nan 0.000 0.478 460 L N 0.771 121.996 121.223 0.004 0.000 2.478 460 L HA 0.000 4.340 4.340 0.000 0.000 0.223 460 L C 0.576 177.445 176.870 -0.002 0.000 1.140 460 L CA 1.034 55.873 54.840 -0.002 0.000 0.842 460 L CB -0.636 41.421 42.059 -0.003 0.000 0.953 460 L HN 0.114 nan 8.230 nan 0.000 0.452 461 K N -1.301 119.099 120.400 -0.001 0.000 3.230 461 K HA -0.209 4.111 4.320 0.000 0.000 0.285 461 K C 0.670 177.266 176.600 -0.007 0.000 1.196 461 K CA 0.338 56.623 56.287 -0.003 0.000 0.838 461 K CB -1.763 30.736 32.500 -0.002 0.000 1.262 461 K HN 0.265 nan 8.250 nan 0.000 0.492 462 L N 0.349 121.567 121.223 -0.009 0.000 2.906 462 L HA 0.035 4.376 4.340 0.000 0.000 0.255 462 L C 2.214 179.073 176.870 -0.018 0.000 1.166 462 L CA -0.240 54.592 54.840 -0.012 0.000 0.977 462 L CB 0.145 42.197 42.059 -0.011 0.000 1.313 462 L HN 0.238 nan 8.230 nan 0.000 0.549 463 E N 1.482 121.670 120.200 -0.020 0.000 2.204 463 E HA -0.227 4.123 4.350 0.000 0.000 0.195 463 E C 1.173 177.756 176.600 -0.028 0.000 0.990 463 E CA 1.322 57.705 56.400 -0.028 0.000 0.821 463 E CB 0.050 29.727 29.700 -0.038 0.000 0.750 463 E HN 0.456 nan 8.360 nan 0.000 0.477 464 K N 0.413 120.799 120.400 -0.023 0.000 2.323 464 K HA 0.084 4.404 4.320 0.000 0.000 0.197 464 K C 2.177 178.766 176.600 -0.018 0.000 1.043 464 K CA 0.442 56.717 56.287 -0.020 0.000 0.997 464 K CB 0.329 32.819 32.500 -0.017 0.000 0.807 464 K HN 0.002 nan 8.250 nan 0.000 0.497 465 K N 1.027 121.416 120.400 -0.018 0.000 2.044 465 K HA 0.042 4.362 4.320 0.000 0.000 0.204 465 K C 0.118 176.703 176.600 -0.026 0.000 1.049 465 K CA 0.594 56.871 56.287 -0.017 0.000 0.945 465 K CB 0.280 32.772 32.500 -0.013 0.000 0.724 465 K HN -0.018 nan 8.250 nan 0.000 0.440 466 L N 2.742 123.945 121.223 -0.034 0.000 2.307 466 L HA 0.335 4.675 4.340 0.000 0.000 0.284 466 L C -0.561 176.269 176.870 -0.066 0.000 1.023 466 L CA -0.865 53.942 54.840 -0.055 0.000 0.810 466 L CB 1.768 43.791 42.059 -0.059 0.000 1.231 466 L HN 0.023 nan 8.230 nan 0.000 0.423 467 K N 3.596 123.943 120.400 -0.088 0.000 2.174 467 K HA 0.487 4.808 4.320 0.000 0.000 0.275 467 K C -0.541 175.963 176.600 -0.160 0.000 1.015 467 K CA -0.592 55.639 56.287 -0.093 0.000 0.933 467 K CB 1.781 34.234 32.500 -0.078 0.000 1.025 467 K HN 0.437 nan 8.250 nan 0.000 0.463 468 I N 3.242 123.738 120.570 -0.124 0.000 2.452 468 I HA 0.045 4.215 4.170 0.000 0.000 0.287 468 I C 0.343 176.313 176.117 -0.245 0.000 1.079 468 I CA -0.035 61.163 61.300 -0.169 0.000 1.387 468 I CB 0.328 38.285 38.000 -0.071 0.000 1.404 468 I HN 0.289 nan 8.210 nan 0.000 0.522 469 R N 5.364 125.585 120.500 -0.464 0.000 2.205 469 R HA 0.366 4.706 4.340 0.000 0.000 0.342 469 R C -0.906 175.202 176.300 -0.320 0.000 1.058 469 R CA -0.500 55.214 56.100 -0.644 0.000 0.904 469 R CB 0.935 30.343 30.300 -1.488 0.000 1.089 469 R HN 0.389 nan 8.270 nan 0.000 0.471 470 V N 3.310 123.187 119.914 -0.062 0.000 2.427 470 V HA 0.068 4.188 4.120 0.000 0.000 0.268 470 V C 0.217 176.444 176.094 0.221 0.000 1.046 470 V CA -0.032 62.293 62.300 0.041 0.000 0.970 470 V CB 1.035 32.854 31.823 -0.007 0.000 1.001 470 V HN 0.616 nan 8.190 nan 0.000 0.476 471 E N 8.006 128.330 120.200 0.208 0.000 2.255 471 E HA 0.418 4.768 4.350 0.000 0.000 0.245 471 E C -2.169 174.527 176.600 0.159 0.000 0.909 471 E CA -2.403 54.169 56.400 0.287 0.000 0.747 471 E CB 1.838 31.744 29.700 0.342 0.000 1.215 471 E HN 0.283 nan 8.360 nan 0.000 0.424 472 P HA -0.056 nan 4.420 nan 0.000 0.221 472 P C 1.074 178.478 177.300 0.173 0.000 1.145 472 P CA 1.147 64.297 63.100 0.083 0.000 0.795 472 P CB 0.362 32.086 31.700 0.040 0.000 0.775 473 G N 0.318 109.200 108.800 0.136 0.000 2.535 473 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 473 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 473 G C 1.127 176.094 174.900 0.113 0.000 1.122 473 G CA 0.317 45.478 45.100 0.102 0.000 0.769 473 G HN 0.450 nan 8.290 nan 0.000 0.549 474 I N -3.362 117.311 120.570 0.172 0.000 3.927 474 I HA 0.498 4.668 4.170 0.000 0.000 0.332 474 I C 0.357 176.694 176.117 0.365 0.000 1.485 474 I CA -1.108 60.313 61.300 0.203 0.000 1.131 474 I CB -0.021 38.062 38.000 0.138 0.000 1.092 474 I HN -0.127 nan 8.210 nan 0.000 0.410 475 F N 3.169 123.252 119.950 0.222 0.000 2.535 475 F HA 0.243 4.770 4.527 0.000 0.000 0.332 475 F C 1.145 177.066 175.800 0.203 0.000 1.208 475 F CA -0.038 58.115 58.000 0.254 0.000 1.330 475 F CB 0.506 39.618 39.000 0.188 0.000 1.167 475 F HN 0.160 nan 8.300 nan 0.000 0.597 476 E N 2.783 122.224 120.200 -1.265 0.000 2.436 476 E HA -0.065 4.285 4.350 0.000 0.000 0.262 476 E C -1.172 175.256 176.600 -0.287 0.000 1.063 476 E CA -0.142 55.700 56.400 -0.930 0.000 0.944 476 E CB 0.152 29.043 29.700 -1.349 0.000 0.950 476 E HN 0.488 nan 8.360 nan 0.000 0.444 477 W N 6.174 127.166 121.300 -0.513 0.000 2.385 477 W HA -0.081 4.579 4.660 0.000 0.000 0.336 477 W C 0.470 176.769 176.519 -0.368 0.000 1.351 477 W CA -0.319 56.599 57.345 -0.712 0.000 1.295 477 W CB 0.112 28.718 29.460 -1.424 0.000 1.239 477 W HN 0.640 nan 8.180 nan 0.000 0.565 478 M N 4.913 124.542 119.600 0.049 0.000 2.279 478 M HA -0.201 4.279 4.480 0.000 0.000 0.264 478 M C 1.871 177.995 176.300 -0.292 0.000 1.062 478 M CA 1.485 56.780 55.300 -0.009 0.000 1.099 478 M CB -1.197 31.475 32.600 0.119 0.000 1.394 478 M HN 0.519 nan 8.290 nan 0.000 0.426 479 K N 0.153 120.039 120.400 -0.857 0.000 2.173 479 K HA -0.188 4.132 4.320 0.000 0.000 0.207 479 K C 1.151 177.416 176.600 -0.559 0.000 1.046 479 K CA 1.409 57.066 56.287 -1.051 0.000 0.929 479 K CB -0.111 30.933 32.500 -2.426 0.000 0.720 479 K HN 0.365 nan 8.250 nan 0.000 0.453 480 W N 1.430 122.462 121.300 -0.447 0.000 3.239 480 W HA 0.323 4.983 4.660 0.000 0.000 0.368 480 W C -0.422 176.012 176.519 -0.141 0.000 1.154 480 W CA -0.512 56.679 57.345 -0.257 0.000 1.860 480 W CB -0.033 29.301 29.460 -0.210 0.000 1.094 480 W HN -0.059 nan 8.180 nan 0.000 0.643 481 E N -0.288 119.957 120.200 0.076 0.000 2.336 481 E HA 0.549 4.900 4.350 0.000 0.000 0.267 481 E C -0.445 176.208 176.600 0.089 0.000 0.906 481 E CA -0.754 55.718 56.400 0.121 0.000 0.781 481 E CB 2.279 32.115 29.700 0.227 0.000 1.261 481 E HN -0.219 nan 8.360 nan 0.000 0.436 482 A N 0.956 123.834 122.820 0.097 0.000 2.498 482 A HA 0.112 4.432 4.320 0.000 0.000 0.239 482 A C 1.159 178.763 177.584 0.034 0.000 1.068 482 A CA 0.149 52.219 52.037 0.055 0.000 0.766 482 A CB 0.128 19.160 19.000 0.053 0.000 1.003 482 A HN 0.584 nan 8.150 nan 0.000 0.497 483 S N 1.149 116.855 115.700 0.010 0.000 2.400 483 S HA -0.182 4.288 4.470 0.000 0.000 0.232 483 S C 1.630 176.211 174.600 -0.032 0.000 1.025 483 S CA 1.893 60.090 58.200 -0.004 0.000 0.993 483 S CB -0.243 62.952 63.200 -0.008 0.000 0.808 483 S HN 0.883 nan 8.310 nan 0.000 0.478 484 K N 1.307 121.680 120.400 -0.044 0.000 2.417 484 K HA 0.458 4.778 4.320 0.000 0.000 0.196 484 K C 1.760 178.266 176.600 -0.156 0.000 1.023 484 K CA 0.562 56.797 56.287 -0.086 0.000 1.122 484 K CB -0.086 32.377 32.500 -0.062 0.000 0.850 484 K HN 0.200 nan 8.250 nan 0.000 0.521 485 A N 2.299 125.033 122.820 -0.144 0.000 1.917 485 A HA -0.241 4.079 4.320 0.000 0.000 0.219 485 A C 2.417 179.550 177.584 -0.752 0.000 1.182 485 A CA 2.507 54.392 52.037 -0.253 0.000 0.633 485 A CB -1.307 17.683 19.000 -0.015 0.000 0.819 485 A HN 0.637 nan 8.150 nan 0.000 0.448 486 T N -1.953 112.168 114.554 -0.721 0.000 2.995 486 T HA 0.073 4.423 4.350 0.000 0.000 0.269 486 T C 1.536 175.827 174.700 -0.682 0.000 1.091 486 T CA 1.170 62.642 62.100 -1.047 0.000 1.128 486 T CB -0.493 68.135 68.868 -0.400 0.000 0.891 486 T HN 0.334 nan 8.240 nan 0.000 0.492 487 L N 0.435 121.411 121.223 -0.411 0.000 2.610 487 L HA 0.178 4.518 4.340 0.000 0.000 0.232 487 L C 2.289 179.015 176.870 -0.240 0.000 1.149 487 L CA 0.776 55.471 54.840 -0.243 0.000 0.872 487 L CB -0.263 41.704 42.059 -0.154 0.000 0.992 487 L HN 0.302 nan 8.230 nan 0.000 0.447 488 T N -1.088 113.246 114.554 -0.367 0.000 3.111 488 T HA 0.245 4.595 4.350 0.000 0.000 0.284 488 T C 0.309 174.893 174.700 -0.193 0.000 0.983 488 T CA -0.495 61.458 62.100 -0.245 0.000 0.900 488 T CB -0.000 68.758 68.868 -0.182 0.000 1.132 488 T HN -0.156 nan 8.240 nan 0.000 0.531 489 F N 1.881 121.762 119.950 -0.115 0.000 2.553 489 F HA 0.301 4.828 4.527 0.000 0.000 0.356 489 F C 0.864 176.592 175.800 -0.120 0.000 1.142 489 F CA -1.217 56.711 58.000 -0.121 0.000 1.322 489 F CB 0.058 38.975 39.000 -0.138 0.000 1.126 489 F HN 0.008 nan 8.300 nan 0.000 0.599 490 L N 2.362 123.632 121.223 0.078 0.000 2.525 490 L HA 0.081 4.421 4.340 0.000 0.000 0.278 490 L C 0.855 177.735 176.870 0.017 0.000 1.218 490 L CA -0.276 54.561 54.840 -0.006 0.000 0.878 490 L CB 0.020 42.045 42.059 -0.057 0.000 1.127 490 L HN 0.775 nan 8.230 nan 0.000 0.492 491 T N 0.069 114.630 114.554 0.011 0.000 2.813 491 T HA 0.213 4.563 4.350 0.000 0.000 0.297 491 T C 1.424 176.128 174.700 0.006 0.000 1.036 491 T CA -0.795 61.315 62.100 0.017 0.000 1.044 491 T CB 0.775 69.652 68.868 0.016 0.000 0.993 491 T HN 0.452 nan 8.240 nan 0.000 0.535 492 L N 0.178 121.407 121.223 0.011 0.000 2.127 492 L HA -0.107 4.233 4.340 0.000 0.000 0.211 492 L C 3.000 179.888 176.870 0.030 0.000 1.089 492 L CA 1.513 56.362 54.840 0.014 0.000 0.757 492 L CB -0.746 41.326 42.059 0.023 0.000 0.899 492 L HN 0.788 nan 8.230 nan 0.000 0.434 493 E N 0.266 120.484 120.200 0.030 0.000 2.047 493 E HA -0.221 4.129 4.350 0.000 0.000 0.191 493 E C 2.072 178.702 176.600 0.049 0.000 0.987 493 E CA 1.152 57.574 56.400 0.037 0.000 0.799 493 E CB -0.053 29.664 29.700 0.029 0.000 0.752 493 E HN 0.553 nan 8.360 nan 0.000 0.449 494 E N 0.767 120.993 120.200 0.043 0.000 2.077 494 E HA -0.174 4.176 4.350 0.000 0.000 0.193 494 E C 2.224 178.884 176.600 0.100 0.000 0.989 494 E CA 0.751 57.185 56.400 0.058 0.000 0.800 494 E CB -0.049 29.671 29.700 0.033 0.000 0.746 494 E HN 0.195 nan 8.360 nan 0.000 0.452 495 L N 0.757 122.027 121.223 0.079 0.000 2.046 495 L HA -0.198 4.142 4.340 0.000 0.000 0.208 495 L C 2.509 179.546 176.870 0.278 0.000 1.077 495 L CA 1.226 56.160 54.840 0.157 0.000 0.747 495 L CB -0.287 41.749 42.059 -0.038 0.000 0.896 495 L HN 0.019 nan 8.230 nan 0.000 0.432 496 K N -0.014 120.477 120.400 0.151 0.000 2.097 496 K HA -0.185 4.135 4.320 0.000 0.000 0.205 496 K C 1.992 178.649 176.600 0.094 0.000 1.050 496 K CA 1.256 57.613 56.287 0.116 0.000 0.938 496 K CB 0.005 32.547 32.500 0.070 0.000 0.718 496 K HN 0.332 nan 8.250 nan 0.000 0.442 497 E N 0.021 120.277 120.200 0.092 0.000 2.070 497 E HA -0.204 4.146 4.350 0.000 0.000 0.197 497 E C 1.437 178.088 176.600 0.084 0.000 1.004 497 E CA 1.373 57.819 56.400 0.077 0.000 0.805 497 E CB -0.081 29.665 29.700 0.077 0.000 0.744 497 E HN 0.290 nan 8.360 nan 0.000 0.451 498 A N 0.881 123.790 122.820 0.148 0.000 2.276 498 A HA 0.017 4.337 4.320 0.000 0.000 0.212 498 A C 0.626 178.181 177.584 -0.049 0.000 1.230 498 A CA 0.461 52.583 52.037 0.141 0.000 0.844 498 A CB -0.294 18.913 19.000 0.345 0.000 0.860 498 A HN 0.373 nan 8.150 nan 0.000 0.486 499 N N -2.199 116.478 118.700 -0.038 0.000 2.815 499 N HA -0.177 4.563 4.740 0.000 0.000 0.249 499 N C -1.081 174.255 175.510 -0.290 0.000 1.114 499 N CA 0.567 53.528 53.050 -0.149 0.000 0.717 499 N CB -2.414 35.964 38.487 -0.182 0.000 1.074 499 N HN 0.338 nan 8.380 nan 0.000 0.555 500 F N 0.651 120.586 119.950 -0.025 0.000 2.411 500 F HA 0.335 4.862 4.527 0.000 0.000 0.355 500 F C 1.335 177.114 175.800 -0.036 0.000 1.117 500 F CA -0.906 57.070 58.000 -0.040 0.000 1.139 500 F CB 0.898 39.877 39.000 -0.035 0.000 1.120 500 F HN 0.026 nan 8.300 nan 0.000 0.493 501 N N 3.571 122.326 118.700 0.092 0.000 3.103 501 N HA 0.071 4.811 4.740 0.000 0.000 0.305 501 N C -0.636 174.896 175.510 0.037 0.000 1.232 501 N CA 0.075 53.150 53.050 0.041 0.000 1.190 501 N CB -0.196 38.291 38.487 -0.001 0.000 1.461 501 N HN 0.284 nan 8.380 nan 0.000 0.538 502 V N 0.797 120.746 119.914 0.059 0.000 2.881 502 V HA 0.028 4.148 4.120 0.000 0.000 0.303 502 V C 0.530 176.626 176.094 0.003 0.000 1.070 502 V CA -0.462 61.850 62.300 0.019 0.000 1.074 502 V CB 1.188 33.027 31.823 0.027 0.000 1.012 502 V HN 0.398 nan 8.190 nan 0.000 0.482 503 D N 2.870 123.261 120.400 -0.015 0.000 2.411 503 D HA 0.213 4.853 4.640 0.000 0.000 0.225 503 D C 0.862 177.201 176.300 0.064 0.000 1.156 503 D CA 0.011 54.017 54.000 0.010 0.000 0.874 503 D CB 0.936 41.719 40.800 -0.027 0.000 1.034 503 D HN 0.417 nan 8.370 nan 0.000 0.502 504 L N 2.329 123.582 121.223 0.049 0.000 2.376 504 L HA -0.039 4.301 4.340 0.000 0.000 0.219 504 L C 1.201 178.105 176.870 0.056 0.000 1.133 504 L CA 0.560 55.430 54.840 0.050 0.000 0.816 504 L CB 0.053 42.132 42.059 0.034 0.000 0.933 504 L HN 0.255 nan 8.230 nan 0.000 0.449 505 D N -1.177 119.264 120.400 0.067 0.000 2.333 505 D HA -0.070 4.570 4.640 0.000 0.000 0.208 505 D C 0.547 176.905 176.300 0.096 0.000 0.984 505 D CA 0.251 54.290 54.000 0.065 0.000 0.873 505 D CB 0.076 40.910 40.800 0.057 0.000 0.935 505 D HN 0.124 nan 8.370 nan 0.000 0.521 506 Y N 2.600 122.900 120.300 -0.000 0.000 2.511 506 Y HA 0.064 4.614 4.550 0.000 0.000 0.332 506 Y C 0.241 176.156 175.900 0.026 0.000 1.177 506 Y CA -0.143 57.965 58.100 0.013 0.000 1.422 506 Y CB 0.424 38.883 38.460 -0.001 0.000 1.271 506 Y HN -0.321 nan 8.280 nan 0.000 0.550 507 R N 8.290 128.406 120.500 -0.641 0.000 2.272 507 R HA 0.287 4.627 4.340 0.000 0.000 0.323 507 R C -2.677 173.132 176.300 -0.818 0.000 1.002 507 R CA -1.879 53.909 56.100 -0.519 0.000 0.900 507 R CB 0.815 30.963 30.300 -0.253 0.000 1.151 507 R HN 0.542 nan 8.270 nan 0.000 0.507 508 P HA 0.036 nan 4.420 nan 0.000 0.272 508 P C 0.458 177.649 177.300 -0.181 0.000 1.223 508 P CA -0.007 62.865 63.100 -0.379 0.000 0.784 508 P CB 0.894 32.566 31.700 -0.047 0.000 0.923 509 A N 2.787 125.572 122.820 -0.058 0.000 1.933 509 A HA -0.090 4.230 4.320 0.000 0.000 0.218 509 A C 1.040 178.608 177.584 -0.025 0.000 1.175 509 A CA 1.369 53.385 52.037 -0.035 0.000 0.628 509 A CB -0.724 18.269 19.000 -0.012 0.000 0.814 509 A HN 0.525 nan 8.150 nan 0.000 0.444 510 L N 0.138 121.362 121.223 0.003 0.000 2.372 510 L HA 0.513 4.853 4.340 0.000 0.000 0.273 510 L C -2.899 173.985 176.870 0.024 0.000 0.989 510 L CA -2.356 52.493 54.840 0.014 0.000 0.841 510 L CB 1.910 43.989 42.059 0.033 0.000 1.225 510 L HN -0.142 nan 8.230 nan 0.000 0.414 511 P HA 0.129 nan 4.420 nan 0.000 0.267 511 P C 0.237 177.562 177.300 0.042 0.000 1.200 511 P CA -0.296 62.813 63.100 0.015 0.000 0.772 511 P CB 0.455 32.155 31.700 0.001 0.000 0.855 512 R N 2.230 122.765 120.500 0.059 0.000 2.105 512 R HA -0.163 4.177 4.340 0.000 0.000 0.239 512 R C 1.496 177.842 176.300 0.076 0.000 1.135 512 R CA 2.380 58.545 56.100 0.108 0.000 0.967 512 R CB -2.137 28.283 30.300 0.200 0.000 0.861 512 R HN 0.608 nan 8.270 nan 0.000 0.442 513 C N 0.140 119.464 119.300 0.040 0.000 2.491 513 C HA 0.290 4.750 4.460 0.000 0.000 0.277 513 C C 2.123 177.125 174.990 0.019 0.000 1.455 513 C CA -0.017 59.010 59.018 0.016 0.000 1.758 513 C CB -0.762 26.980 27.740 0.003 0.000 1.745 513 C HN 0.407 nan 8.230 nan 0.000 0.558 514 S N 0.610 116.329 115.700 0.030 0.000 2.528 514 S HA 0.242 4.712 4.470 0.000 0.000 0.219 514 S C 0.599 175.229 174.600 0.050 0.000 0.985 514 S CA -0.094 58.125 58.200 0.030 0.000 0.914 514 S CB -0.277 62.937 63.200 0.022 0.000 0.776 514 S HN 0.662 nan 8.310 nan 0.000 0.526 515 L N 3.055 124.322 121.223 0.072 0.000 2.534 515 L HA 0.117 4.457 4.340 0.000 0.000 0.271 515 L C -0.028 176.893 176.870 0.085 0.000 1.178 515 L CA 0.204 55.109 54.840 0.108 0.000 0.907 515 L CB 0.204 42.352 42.059 0.149 0.000 1.164 515 L HN 0.158 nan 8.230 nan 0.000 0.482 516 M N 5.749 125.407 119.600 0.097 0.000 2.129 516 M HA 0.273 4.753 4.480 0.000 0.000 0.348 516 M C -1.567 174.781 176.300 0.081 0.000 1.116 516 M CA -2.493 52.850 55.300 0.073 0.000 1.022 516 M CB 0.986 33.626 32.600 0.065 0.000 1.599 516 M HN 0.170 nan 8.290 nan 0.000 0.449 517 P HA -0.079 nan 4.420 nan 0.000 0.219 517 P C 0.694 178.007 177.300 0.022 0.000 1.146 517 P CA 1.180 64.301 63.100 0.034 0.000 0.808 517 P CB 0.319 32.026 31.700 0.012 0.000 0.779 518 A N -0.532 122.309 122.820 0.035 0.000 2.379 518 A HA 0.070 4.390 4.320 0.000 0.000 0.236 518 A C 0.526 178.161 177.584 0.085 0.000 1.272 518 A CA -0.310 51.749 52.037 0.037 0.000 0.886 518 A CB -1.116 17.902 19.000 0.030 0.000 0.962 518 A HN 0.281 nan 8.150 nan 0.000 0.504 519 E N 1.356 121.633 120.200 0.128 0.000 2.529 519 E HA 0.238 4.588 4.350 0.000 0.000 0.259 519 E C 0.300 177.096 176.600 0.327 0.000 0.966 519 E CA 0.340 56.856 56.400 0.195 0.000 0.937 519 E CB 0.272 30.107 29.700 0.225 0.000 0.923 519 E HN 0.373 nan 8.360 nan 0.000 0.468 520 S N 2.849 118.696 115.700 0.245 0.000 2.634 520 S HA -0.035 4.435 4.470 0.000 0.000 0.261 520 S C 0.729 175.469 174.600 0.233 0.000 1.271 520 S CA -0.517 57.862 58.200 0.298 0.000 0.985 520 S CB 0.428 63.719 63.200 0.151 0.000 0.968 520 S HN 0.684 nan 8.310 nan 0.000 0.568 521 Y N 1.134 121.428 120.300 -0.011 0.000 2.128 521 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 521 Y C 1.812 177.461 175.900 -0.418 0.000 1.154 521 Y CA 2.457 60.157 58.100 -0.667 0.000 1.149 521 Y CB -0.775 37.319 38.460 -0.611 0.000 0.976 521 Y HN 0.712 nan 8.280 nan 0.000 0.505 522 D N -0.016 120.216 120.400 -0.280 0.000 2.123 522 D HA -0.218 4.422 4.640 0.000 0.000 0.196 522 D C 2.112 178.227 176.300 -0.308 0.000 0.992 522 D CA 1.809 55.620 54.000 -0.315 0.000 0.833 522 D CB -0.380 40.349 40.800 -0.118 0.000 0.954 522 D HN 0.571 nan 8.370 nan 0.000 0.455 523 Q N -0.847 118.843 119.800 -0.183 0.000 2.079 523 Q HA -0.172 4.169 4.340 0.000 0.000 0.200 523 Q C 2.093 177.982 176.000 -0.185 0.000 0.974 523 Q CA 0.944 56.669 55.803 -0.131 0.000 0.840 523 Q CB -0.225 28.500 28.738 -0.021 0.000 0.898 523 Q HN 0.395 nan 8.270 nan 0.000 0.430 524 Y N 1.381 121.459 120.300 -0.369 0.000 2.070 524 Y HA -0.286 4.264 4.550 0.000 0.000 0.280 524 Y C 2.135 177.732 175.900 -0.504 0.000 1.148 524 Y CA 1.807 59.634 58.100 -0.455 0.000 1.125 524 Y CB -0.623 37.316 38.460 -0.869 0.000 0.975 524 Y HN 0.015 nan 8.280 nan 0.000 0.492 525 V N -0.953 118.387 119.914 -0.958 0.000 2.490 525 V HA -0.192 3.928 4.120 0.000 0.000 0.250 525 V C 2.150 177.882 176.094 -0.604 0.000 1.061 525 V CA 2.186 63.920 62.300 -0.943 0.000 1.064 525 V CB -1.056 30.201 31.823 -0.942 0.000 0.670 525 V HN 0.424 nan 8.190 nan 0.000 0.461 526 E N 2.436 122.362 120.200 -0.456 0.000 2.047 526 E HA -0.225 4.125 4.350 0.000 0.000 0.191 526 E C 2.210 178.649 176.600 -0.268 0.000 0.987 526 E CA 2.110 58.330 56.400 -0.301 0.000 0.799 526 E CB -0.407 29.162 29.700 -0.219 0.000 0.752 526 E HN 0.816 nan 8.360 nan 0.000 0.449 527 R N -0.511 119.828 120.500 -0.268 0.000 2.148 527 R HA 0.020 4.360 4.340 0.000 0.000 0.227 527 R C 2.328 178.492 176.300 -0.227 0.000 1.103 527 R CA 1.430 57.414 56.100 -0.194 0.000 0.983 527 R CB -1.329 28.907 30.300 -0.108 0.000 0.874 527 R HN 0.173 nan 8.270 nan 0.000 0.451 528 C N 0.618 119.694 119.300 -0.375 0.000 2.466 528 C HA 0.198 4.658 4.460 0.000 0.000 0.278 528 C C 3.032 177.862 174.990 -0.267 0.000 1.288 528 C CA 0.739 59.551 59.018 -0.343 0.000 1.722 528 C CB -0.971 26.454 27.740 -0.524 0.000 2.017 528 C HN 0.740 nan 8.230 nan 0.000 0.488 529 A N 0.453 123.104 122.820 -0.282 0.000 1.883 529 A HA -0.129 4.191 4.320 0.000 0.000 0.217 529 A C 2.284 179.761 177.584 -0.179 0.000 1.186 529 A CA 2.264 54.166 52.037 -0.225 0.000 0.624 529 A CB -0.834 18.036 19.000 -0.217 0.000 0.822 529 A HN 0.357 nan 8.150 nan 0.000 0.444 530 V N 0.032 119.850 119.914 -0.161 0.000 2.343 530 V HA -0.216 3.904 4.120 0.000 0.000 0.247 530 V C 2.795 178.823 176.094 -0.110 0.000 1.051 530 V CA 2.316 64.544 62.300 -0.120 0.000 1.036 530 V CB -0.749 31.013 31.823 -0.102 0.000 0.654 530 V HN 0.579 nan 8.190 nan 0.000 0.451 531 S N -0.523 115.107 115.700 -0.117 0.000 2.368 531 S HA -0.162 4.308 4.470 0.000 0.000 0.224 531 S C 2.001 176.510 174.600 -0.152 0.000 1.029 531 S CA 1.426 59.566 58.200 -0.101 0.000 0.988 531 S CB -0.324 62.831 63.200 -0.074 0.000 0.838 531 S HN 0.357 nan 8.310 nan 0.000 0.462 532 M N 1.420 120.908 119.600 -0.187 0.000 2.117 532 M HA -0.010 4.470 4.480 0.000 0.000 0.262 532 M C 2.471 178.644 176.300 -0.212 0.000 1.065 532 M CA 1.389 56.545 55.300 -0.239 0.000 1.114 532 M CB -2.190 30.254 32.600 -0.260 0.000 1.361 532 M HN 0.433 nan 8.290 nan 0.000 0.408 533 G N -0.259 108.444 108.800 -0.162 0.000 2.476 533 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 533 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 533 G C 1.457 176.309 174.900 -0.081 0.000 1.164 533 G CA 1.288 46.322 45.100 -0.111 0.000 0.768 533 G HN 0.598 nan 8.290 nan 0.000 0.560 534 Q N -0.119 119.634 119.800 -0.078 0.000 2.119 534 Q HA -0.015 4.325 4.340 0.000 0.000 0.201 534 Q C 2.557 178.532 176.000 -0.042 0.000 0.972 534 Q CA 1.033 56.813 55.803 -0.037 0.000 0.847 534 Q CB -0.230 28.497 28.738 -0.018 0.000 0.903 534 Q HN 0.572 nan 8.270 nan 0.000 0.433 535 I N 0.620 121.095 120.570 -0.157 0.000 2.163 535 I HA -0.286 3.884 4.170 0.000 0.000 0.243 535 I C 1.998 178.031 176.117 -0.139 0.000 1.085 535 I CA 0.705 61.815 61.300 -0.317 0.000 1.347 535 I CB -0.289 37.292 38.000 -0.699 0.000 1.044 535 I HN 0.328 nan 8.210 nan 0.000 0.408 536 I N 0.979 121.486 120.570 -0.105 0.000 2.286 536 I HA -0.254 3.916 4.170 0.000 0.000 0.248 536 I C 1.620 177.779 176.117 0.070 0.000 1.115 536 I CA 1.689 62.998 61.300 0.015 0.000 1.392 536 I CB -1.559 36.458 38.000 0.028 0.000 1.065 536 I HN 0.288 nan 8.210 nan 0.000 0.418 537 N N -0.036 118.690 118.700 0.043 0.000 2.449 537 N HA -0.040 4.700 4.740 0.000 0.000 0.191 537 N C 1.567 177.124 175.510 0.079 0.000 1.161 537 N CA 0.344 53.428 53.050 0.057 0.000 0.863 537 N CB -0.195 38.314 38.487 0.037 0.000 0.980 537 N HN 0.222 nan 8.380 nan 0.000 0.458 538 T N -0.635 113.983 114.554 0.108 0.000 2.708 538 T HA -0.054 4.296 4.350 0.000 0.000 0.266 538 T C 0.475 175.256 174.700 0.134 0.000 1.037 538 T CA 0.957 63.155 62.100 0.164 0.000 1.146 538 T CB -0.013 69.029 68.868 0.291 0.000 0.865 538 T HN 0.280 nan 8.240 nan 0.000 0.435 539 C N 2.048 121.423 119.300 0.125 0.000 3.362 539 C HA 0.303 4.763 4.460 0.000 0.000 0.276 539 C C -1.758 173.286 174.990 0.089 0.000 1.102 539 C CA -1.350 57.726 59.018 0.097 0.000 1.361 539 C CB 1.301 29.099 27.740 0.096 0.000 1.822 539 C HN 0.373 nan 8.230 nan 0.000 0.538 540 P HA -0.066 nan 4.420 nan 0.000 0.237 540 P C 0.966 178.295 177.300 0.048 0.000 1.178 540 P CA 1.286 64.430 63.100 0.072 0.000 0.766 540 P CB 0.512 32.248 31.700 0.060 0.000 0.876 541 Q N -0.199 119.625 119.800 0.041 0.000 2.408 541 Q HA 0.073 4.413 4.340 0.000 0.000 0.205 541 Q C 0.354 176.370 176.000 0.026 0.000 0.919 541 Q CA 0.128 55.945 55.803 0.023 0.000 0.932 541 Q CB -0.904 27.846 28.738 0.020 0.000 1.058 541 Q HN 0.191 nan 8.270 nan 0.000 0.517 542 D N -0.574 119.855 120.400 0.047 0.000 2.571 542 D HA -0.111 4.529 4.640 0.000 0.000 0.231 542 D C 0.460 176.786 176.300 0.042 0.000 1.133 542 D CA 0.656 54.689 54.000 0.055 0.000 0.862 542 D CB 0.584 41.435 40.800 0.086 0.000 1.179 542 D HN -0.005 nan 8.370 nan 0.000 0.474 543 M N 2.415 122.037 119.600 0.037 0.000 2.412 543 M HA 0.264 4.744 4.480 0.000 0.000 0.315 543 M C 0.700 177.029 176.300 0.048 0.000 1.092 543 M CA -0.212 55.103 55.300 0.026 0.000 0.974 543 M CB 0.450 33.055 32.600 0.008 0.000 1.437 543 M HN 0.357 nan 8.290 nan 0.000 0.524 544 G N 0.628 109.471 108.800 0.071 0.000 2.828 544 G HA2 0.728 4.688 3.960 0.000 0.000 0.244 544 G HA3 0.728 4.688 3.960 0.000 0.000 0.244 544 G C -0.434 174.551 174.900 0.141 0.000 1.365 544 G CA -0.622 44.533 45.100 0.093 0.000 1.041 544 G HN 0.197 nan 8.290 nan 0.000 0.560 545 I N 0.550 121.213 120.570 0.155 0.000 2.359 545 I HA 0.271 4.441 4.170 0.000 0.000 0.294 545 I C -0.128 176.097 176.117 0.180 0.000 0.987 545 I CA -0.308 61.120 61.300 0.213 0.000 1.225 545 I CB 1.881 40.010 38.000 0.215 0.000 1.366 545 I HN 0.161 nan 8.210 nan 0.000 0.466 546 T N 7.238 121.921 114.554 0.215 0.000 2.767 546 T HA 0.484 4.834 4.350 0.000 0.000 0.288 546 T C 0.004 174.823 174.700 0.198 0.000 0.963 546 T CA -0.490 61.739 62.100 0.215 0.000 1.019 546 T CB 0.669 69.688 68.868 0.252 0.000 0.923 546 T HN 0.270 nan 8.240 nan 0.000 0.468 547 L N 4.086 125.412 121.223 0.172 0.000 2.326 547 L HA 0.491 4.831 4.340 0.000 0.000 0.278 547 L C -0.195 176.778 176.870 0.173 0.000 1.092 547 L CA -0.897 54.025 54.840 0.137 0.000 0.810 547 L CB 0.658 42.765 42.059 0.080 0.000 1.153 547 L HN 0.400 nan 8.230 nan 0.000 0.439 548 I N 4.483 125.127 120.570 0.124 0.000 2.428 548 I HA 0.234 4.404 4.170 0.000 0.000 0.279 548 I C -0.164 176.000 176.117 0.079 0.000 1.040 548 I CA -0.388 60.977 61.300 0.109 0.000 1.171 548 I CB 1.462 39.488 38.000 0.043 0.000 1.312 548 I HN 0.196 nan 8.210 nan 0.000 0.470 549 V N 5.632 125.592 119.914 0.077 0.000 2.333 549 V HA 0.568 4.688 4.120 0.000 0.000 0.274 549 V C 0.451 176.556 176.094 0.019 0.000 1.028 549 V CA 0.139 62.464 62.300 0.041 0.000 0.851 549 V CB 1.173 33.018 31.823 0.036 0.000 1.000 549 V HN 0.896 nan 8.190 nan 0.000 0.456 550 S N 3.175 118.867 115.700 -0.012 0.000 3.576 550 S HA 0.548 5.018 4.470 0.000 0.000 0.321 550 S C -0.993 173.506 174.600 -0.168 0.000 1.174 550 S CA -0.595 57.562 58.200 -0.071 0.000 1.102 550 S CB 1.247 64.507 63.200 0.100 0.000 1.467 550 S HN 0.754 nan 8.310 nan 0.000 0.701 551 H N 0.472 119.633 119.070 0.152 0.000 2.615 551 H HA 0.469 5.025 4.556 0.000 0.000 0.346 551 H C 1.033 176.399 175.328 0.063 0.000 1.200 551 H CA -0.379 55.752 56.048 0.139 0.000 1.264 551 H CB 1.321 31.181 29.762 0.163 0.000 1.699 551 H HN 0.500 nan 8.280 nan 0.000 0.567 552 S N 0.741 116.516 115.700 0.125 0.000 2.370 552 S HA -0.212 4.258 4.470 0.000 0.000 0.226 552 S C 2.225 176.896 174.600 0.119 0.000 1.033 552 S CA 1.801 60.026 58.200 0.041 0.000 1.011 552 S CB -0.276 62.903 63.200 -0.036 0.000 0.852 552 S HN 0.737 nan 8.310 nan 0.000 0.457 553 S N 2.479 118.323 115.700 0.239 0.000 2.387 553 S HA -0.142 4.328 4.470 0.000 0.000 0.230 553 S C 2.002 176.887 174.600 0.475 0.000 1.035 553 S CA 1.051 59.491 58.200 0.400 0.000 1.014 553 S CB -0.713 62.889 63.200 0.670 0.000 0.836 553 S HN 0.569 nan 8.310 nan 0.000 0.466 554 A N 1.367 124.403 122.820 0.360 0.000 2.015 554 A HA 0.179 4.499 4.320 0.000 0.000 0.219 554 A C 2.103 179.787 177.584 0.167 0.000 1.163 554 A CA 1.082 53.274 52.037 0.258 0.000 0.646 554 A CB -0.723 18.403 19.000 0.211 0.000 0.806 554 A HN 0.453 nan 8.150 nan 0.000 0.448 555 L N -0.414 120.896 121.223 0.144 0.000 2.191 555 L HA -0.158 4.182 4.340 0.000 0.000 0.212 555 L C 1.986 178.922 176.870 0.111 0.000 1.103 555 L CA 2.117 57.014 54.840 0.096 0.000 0.769 555 L CB -0.385 41.712 42.059 0.063 0.000 0.908 555 L HN 0.504 nan 8.230 nan 0.000 0.438 556 D N -1.744 118.769 120.400 0.189 0.000 2.320 556 D HA -0.095 4.545 4.640 0.000 0.000 0.228 556 D C 2.279 178.677 176.300 0.163 0.000 0.978 556 D CA 1.062 55.195 54.000 0.221 0.000 0.905 556 D CB 0.085 41.123 40.800 0.397 0.000 1.051 556 D HN 0.197 nan 8.370 nan 0.000 0.471 557 S N -0.999 114.829 115.700 0.213 0.000 2.447 557 S HA -0.098 4.372 4.470 0.000 0.000 0.233 557 S C 1.919 176.453 174.600 -0.109 0.000 1.006 557 S CA 0.710 58.901 58.200 -0.015 0.000 0.957 557 S CB -0.622 62.517 63.200 -0.101 0.000 0.773 557 S HN 0.399 nan 8.310 nan 0.000 0.507 558 C N 1.955 121.227 119.300 -0.047 0.000 2.791 558 C HA 0.322 4.782 4.460 0.000 0.000 0.270 558 C C 2.708 177.613 174.990 -0.142 0.000 1.257 558 C CA 0.384 59.337 59.018 -0.108 0.000 1.699 558 C CB -1.109 26.589 27.740 -0.070 0.000 1.904 558 C HN 0.891 nan 8.230 nan 0.000 0.603 559 T N -2.050 112.446 114.554 -0.097 0.000 3.056 559 T HA 0.067 4.417 4.350 0.000 0.000 0.243 559 T C 1.855 176.487 174.700 -0.113 0.000 0.995 559 T CA 0.034 62.064 62.100 -0.116 0.000 1.091 559 T CB -0.272 68.568 68.868 -0.046 0.000 0.990 559 T HN 0.335 nan 8.240 nan 0.000 0.464 560 R N 2.046 122.504 120.500 -0.070 0.000 2.113 560 R HA -0.050 4.291 4.340 0.000 0.000 0.244 560 R C -0.601 175.638 176.300 -0.102 0.000 1.142 560 R CA 2.170 58.231 56.100 -0.064 0.000 0.953 560 R CB -1.595 28.680 30.300 -0.041 0.000 0.860 560 R HN 0.402 nan 8.270 nan 0.000 0.438 561 P HA -0.136 nan 4.420 nan 0.000 0.217 561 P C 1.162 178.354 177.300 -0.181 0.000 1.150 561 P CA 1.221 64.225 63.100 -0.161 0.000 0.832 561 P CB -0.061 31.522 31.700 -0.195 0.000 0.787 562 L N -1.526 119.535 121.223 -0.270 0.000 2.093 562 L HA -0.111 4.229 4.340 0.000 0.000 0.208 562 L C 2.187 178.966 176.870 -0.151 0.000 1.085 562 L CA 1.258 55.846 54.840 -0.421 0.000 0.755 562 L CB -0.931 40.660 42.059 -0.780 0.000 0.904 562 L HN -0.035 nan 8.230 nan 0.000 0.435 563 L N -0.190 120.986 121.223 -0.078 0.000 2.552 563 L HA 0.113 4.453 4.340 0.000 0.000 0.227 563 L C 1.375 178.256 176.870 0.018 0.000 1.146 563 L CA 0.490 55.342 54.840 0.020 0.000 0.858 563 L CB -0.614 41.450 42.059 0.009 0.000 0.969 563 L HN 0.480 nan 8.230 nan 0.000 0.451 564 G N 0.862 109.654 108.800 -0.013 0.000 2.176 564 G HA2 -0.266 3.694 3.960 0.000 0.000 0.252 564 G HA3 -0.266 3.694 3.960 0.000 0.000 0.252 564 G C 0.015 174.905 174.900 -0.017 0.000 1.024 564 G CA -0.069 45.024 45.100 -0.012 0.000 0.755 564 G HN 0.244 nan 8.290 nan 0.000 0.507 565 L N 0.890 122.097 121.223 -0.026 0.000 2.334 565 L HA 0.573 4.913 4.340 0.000 0.000 0.275 565 L C -1.250 175.599 176.870 -0.035 0.000 1.036 565 L CA -2.328 52.500 54.840 -0.020 0.000 0.807 565 L CB 1.363 43.417 42.059 -0.008 0.000 1.231 565 L HN -0.006 nan 8.230 nan 0.000 0.438 566 P HA 0.279 nan 4.420 nan 0.000 0.274 566 P C -2.678 174.601 177.300 -0.035 0.000 1.237 566 P CA -1.651 61.427 63.100 -0.037 0.000 0.793 566 P CB -0.161 31.526 31.700 -0.021 0.000 0.977 567 P HA 0.114 nan 4.420 nan 0.000 0.266 567 P C 0.253 177.584 177.300 0.052 0.000 1.195 567 P CA 0.335 63.404 63.100 -0.052 0.000 0.768 567 P CB 0.344 31.956 31.700 -0.147 0.000 0.838 568 R N 1.819 122.388 120.500 0.115 0.000 2.694 568 R HA 0.067 4.407 4.340 0.000 0.000 0.268 568 R C 0.814 177.205 176.300 0.151 0.000 1.061 568 R CA -0.323 55.863 56.100 0.143 0.000 1.133 568 R CB 0.260 30.685 30.300 0.208 0.000 1.020 568 R HN 0.520 nan 8.270 nan 0.000 0.475 569 E N 1.402 121.649 120.200 0.080 0.000 2.481 569 E HA -0.150 4.200 4.350 0.000 0.000 0.263 569 E C 0.864 177.396 176.600 -0.114 0.000 0.992 569 E CA 0.062 56.468 56.400 0.011 0.000 0.938 569 E CB 0.858 30.567 29.700 0.015 0.000 0.933 569 E HN 0.710 nan 8.360 nan 0.000 0.453 570 C N 4.041 123.108 119.300 -0.387 0.000 2.401 570 C HA -0.131 4.329 4.460 0.000 0.000 0.276 570 C C 2.352 177.270 174.990 -0.120 0.000 1.233 570 C CA 1.570 60.157 59.018 -0.720 0.000 1.753 570 C CB -1.291 26.030 27.740 -0.699 0.000 2.029 570 C HN 0.860 nan 8.230 nan 0.000 0.478 571 G N -0.565 108.217 108.800 -0.029 0.000 2.402 571 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 571 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 571 G C 1.380 176.318 174.900 0.064 0.000 1.162 571 G CA 1.304 46.432 45.100 0.048 0.000 0.777 571 G HN 0.628 nan 8.290 nan 0.000 0.539 572 D N -0.057 120.380 120.400 0.061 0.000 2.117 572 D HA -0.152 4.488 4.640 0.000 0.000 0.197 572 D C 2.046 178.425 176.300 0.131 0.000 0.987 572 D CA 0.690 54.736 54.000 0.078 0.000 0.829 572 D CB -0.367 40.479 40.800 0.075 0.000 0.961 572 D HN 0.235 nan 8.370 nan 0.000 0.460 573 F N 1.141 121.099 119.950 0.013 0.000 2.075 573 F HA -0.098 4.429 4.527 0.000 0.000 0.297 573 F C 2.157 178.042 175.800 0.142 0.000 1.113 573 F CA 2.116 60.168 58.000 0.087 0.000 1.218 573 F CB -0.682 38.373 39.000 0.091 0.000 0.984 573 F HN 0.006 nan 8.300 nan 0.000 0.472 574 A N 0.091 122.967 122.820 0.093 0.000 1.902 574 A HA -0.244 4.076 4.320 0.000 0.000 0.217 574 A C 2.139 179.660 177.584 -0.105 0.000 1.181 574 A CA 1.916 53.964 52.037 0.018 0.000 0.623 574 A CB -0.954 18.194 19.000 0.248 0.000 0.818 574 A HN 0.647 nan 8.150 nan 0.000 0.443 575 Q N -1.133 118.641 119.800 -0.043 0.000 2.084 575 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 575 Q C 2.073 178.027 176.000 -0.078 0.000 0.978 575 Q CA 1.416 57.186 55.803 -0.055 0.000 0.844 575 Q CB -0.264 28.464 28.738 -0.017 0.000 0.898 575 Q HN 0.607 nan 8.270 nan 0.000 0.426 576 L N 0.068 121.247 121.223 -0.075 0.000 2.056 576 L HA -0.148 4.192 4.340 0.000 0.000 0.207 576 L C 2.200 178.999 176.870 -0.118 0.000 1.078 576 L CA 1.164 55.963 54.840 -0.068 0.000 0.749 576 L CB -0.171 41.877 42.059 -0.018 0.000 0.901 576 L HN 0.212 nan 8.230 nan 0.000 0.433 577 V N -3.472 116.310 119.914 -0.219 0.000 2.951 577 V HA -0.083 4.037 4.120 0.000 0.000 0.255 577 V C 2.515 178.491 176.094 -0.197 0.000 1.088 577 V CA 1.186 63.352 62.300 -0.224 0.000 1.109 577 V CB -0.907 30.708 31.823 -0.348 0.000 0.724 577 V HN 0.464 nan 8.190 nan 0.000 0.471 578 R N 1.198 121.568 120.500 -0.215 0.000 2.133 578 R HA -0.196 4.144 4.340 0.000 0.000 0.247 578 R C 2.169 178.388 176.300 -0.136 0.000 1.151 578 R CA 2.118 58.104 56.100 -0.190 0.000 0.971 578 R CB -0.224 29.974 30.300 -0.171 0.000 0.866 578 R HN 0.558 nan 8.270 nan 0.000 0.447 579 K N -0.022 120.312 120.400 -0.111 0.000 2.459 579 K HA 0.084 4.404 4.320 0.000 0.000 0.193 579 K C 0.328 176.880 176.600 -0.080 0.000 1.030 579 K CA 0.215 56.451 56.287 -0.085 0.000 1.026 579 K CB 0.255 32.716 32.500 -0.066 0.000 0.809 579 K HN 0.253 nan 8.250 nan 0.000 0.504 580 I N 4.298 124.815 120.570 -0.088 0.000 2.416 580 I HA 0.074 4.245 4.170 0.000 0.000 0.288 580 I C -1.876 174.182 176.117 -0.099 0.000 1.051 580 I CA -2.028 59.223 61.300 -0.082 0.000 1.375 580 I CB 0.471 38.427 38.000 -0.074 0.000 1.407 580 I HN -0.081 nan 8.210 nan 0.000 0.516 581 P HA 0.187 nan 4.420 nan 0.000 0.279 581 P C -0.529 176.699 177.300 -0.120 0.000 1.276 581 P CA -0.560 62.477 63.100 -0.106 0.000 0.801 581 P CB 0.621 32.261 31.700 -0.100 0.000 1.127 582 S N 0.896 116.528 115.700 -0.113 0.000 2.558 582 S HA 0.049 4.519 4.470 0.000 0.000 0.288 582 S C 0.946 175.487 174.600 -0.097 0.000 1.318 582 S CA -0.135 58.000 58.200 -0.109 0.000 1.056 582 S CB -0.557 62.616 63.200 -0.046 0.000 0.853 582 S HN 0.501 nan 8.310 nan 0.000 0.505 583 L N 0.197 121.359 121.223 -0.101 0.000 4.367 583 L HA -0.185 4.155 4.340 0.000 0.000 0.424 583 L C 1.070 177.895 176.870 -0.075 0.000 1.152 583 L CA 1.023 55.814 54.840 -0.082 0.000 0.974 583 L CB -2.642 39.366 42.059 -0.086 0.000 2.012 583 L HN 0.931 nan 8.230 nan 0.000 0.922 584 G N 0.308 109.058 108.800 -0.082 0.000 2.432 584 G HA2 0.347 4.308 3.960 0.000 0.000 0.239 584 G HA3 0.347 4.308 3.960 0.000 0.000 0.239 584 G C 0.207 175.084 174.900 -0.038 0.000 1.291 584 G CA -0.243 44.821 45.100 -0.060 0.000 0.863 584 G HN 0.228 nan 8.290 nan 0.000 0.560 585 M N 0.610 120.200 119.600 -0.017 0.000 2.518 585 M HA 0.388 4.868 4.480 0.000 0.000 0.300 585 M C -0.946 175.381 176.300 0.045 0.000 1.175 585 M CA -0.653 54.653 55.300 0.010 0.000 0.890 585 M CB 2.775 35.371 32.600 -0.006 0.000 1.710 585 M HN 0.504 nan 8.290 nan 0.000 0.453 586 C N 2.798 122.147 119.300 0.082 0.000 2.396 586 C HA 0.775 5.235 4.460 0.000 0.000 0.321 586 C C -1.546 173.572 174.990 0.213 0.000 1.233 586 C CA -0.455 58.633 59.018 0.117 0.000 1.440 586 C CB 0.665 28.453 27.740 0.080 0.000 2.110 586 C HN 0.778 nan 8.230 nan 0.000 0.473 587 F N 5.699 125.668 119.950 0.032 0.000 2.493 587 F HA 0.712 5.239 4.527 0.000 0.000 0.329 587 F C -0.317 175.532 175.800 0.081 0.000 1.126 587 F CA -1.042 56.989 58.000 0.052 0.000 0.937 587 F CB 1.025 40.055 39.000 0.049 0.000 1.146 587 F HN 0.696 nan 8.300 nan 0.000 0.442 588 C N 4.747 123.884 119.300 -0.271 0.000 2.455 588 C HA 0.607 5.067 4.460 0.000 0.000 0.320 588 C C -0.451 174.372 174.990 -0.277 0.000 1.226 588 C CA -0.794 58.112 59.018 -0.186 0.000 1.569 588 C CB 1.371 29.124 27.740 0.023 0.000 2.200 588 C HN 0.776 nan 8.230 nan 0.000 0.491 589 E N 0.913 120.993 120.200 -0.199 0.000 2.227 589 E HA 0.334 4.684 4.350 0.000 0.000 0.268 589 E C -0.880 175.520 176.600 -0.333 0.000 0.907 589 E CA -0.435 55.816 56.400 -0.247 0.000 0.786 589 E CB 1.989 31.506 29.700 -0.304 0.000 1.191 589 E HN 0.675 nan 8.360 nan 0.000 0.411 590 E N 2.530 122.244 120.200 -0.809 0.000 2.174 590 E HA 0.065 4.415 4.350 0.000 0.000 0.282 590 E C -0.719 175.535 176.600 -0.577 0.000 0.992 590 E CA -0.582 55.112 56.400 -1.177 0.000 0.803 590 E CB 0.792 29.388 29.700 -1.841 0.000 1.090 590 E HN 0.316 nan 8.360 nan 0.000 0.396 591 N N 3.817 122.261 118.700 -0.427 0.000 2.420 591 N HA -0.023 4.717 4.740 0.000 0.000 0.262 591 N C 0.683 176.041 175.510 -0.253 0.000 1.144 591 N CA 0.093 52.987 53.050 -0.259 0.000 0.952 591 N CB 0.959 39.342 38.487 -0.173 0.000 1.081 591 N HN 0.491 nan 8.380 nan 0.000 0.480 592 R N 3.835 124.214 120.500 -0.201 0.000 2.189 592 R HA 0.004 4.344 4.340 0.000 0.000 0.223 592 R C 1.205 177.438 176.300 -0.110 0.000 1.092 592 R CA 1.447 57.452 56.100 -0.159 0.000 0.989 592 R CB -0.020 30.207 30.300 -0.121 0.000 0.876 592 R HN 0.653 nan 8.270 nan 0.000 0.457 593 E N 0.102 120.244 120.200 -0.097 0.000 2.051 593 E HA -0.175 4.175 4.350 0.000 0.000 0.192 593 E C 0.583 177.144 176.600 -0.065 0.000 0.991 593 E CA 1.661 58.020 56.400 -0.069 0.000 0.799 593 E CB 0.013 29.677 29.700 -0.060 0.000 0.748 593 E HN 0.684 nan 8.360 nan 0.000 0.449 594 D N -2.360 117.992 120.400 -0.080 0.000 2.474 594 D HA 0.108 4.748 4.640 0.000 0.000 0.213 594 D C 1.165 177.423 176.300 -0.070 0.000 1.120 594 D CA 0.627 54.589 54.000 -0.063 0.000 0.836 594 D CB 0.526 41.296 40.800 -0.050 0.000 1.019 594 D HN 0.182 nan 8.370 nan 0.000 0.507 595 G N 0.606 109.332 108.800 -0.122 0.000 2.148 595 G HA2 -0.328 3.633 3.960 0.000 0.000 0.254 595 G HA3 -0.328 3.633 3.960 0.000 0.000 0.254 595 G C 0.217 175.035 174.900 -0.137 0.000 0.981 595 G CA 0.340 45.358 45.100 -0.138 0.000 0.670 595 G HN 0.527 nan 8.290 nan 0.000 0.528 596 K N -0.348 119.970 120.400 -0.136 0.000 2.185 596 K HA 0.441 4.761 4.320 0.000 0.000 0.271 596 K C -0.503 175.999 176.600 -0.164 0.000 1.013 596 K CA -0.591 55.667 56.287 -0.048 0.000 0.943 596 K CB 0.458 32.942 32.500 -0.028 0.000 0.998 596 K HN 0.153 nan 8.250 nan 0.000 0.468 597 W N 1.960 123.225 121.300 -0.059 0.000 2.606 597 W HA 0.329 4.989 4.660 0.000 0.000 0.332 597 W C -0.331 176.142 176.519 -0.076 0.000 1.052 597 W CA -0.466 56.832 57.345 -0.079 0.000 1.223 597 W CB 1.324 30.732 29.460 -0.086 0.000 1.383 597 W HN 0.400 nan 8.180 nan 0.000 0.524 598 D N 1.994 122.468 120.400 0.123 0.000 2.619 598 D HA 0.355 4.995 4.640 0.000 0.000 0.241 598 D C -0.686 175.632 176.300 0.030 0.000 1.087 598 D CA -0.711 53.321 54.000 0.052 0.000 0.851 598 D CB 2.438 43.238 40.800 0.000 0.000 1.474 598 D HN 0.111 nan 8.370 nan 0.000 0.478 599 L N 1.402 122.642 121.223 0.029 0.000 2.455 599 L HA 0.218 4.558 4.340 0.000 0.000 0.272 599 L C -0.169 176.717 176.870 0.027 0.000 1.174 599 L CA 0.075 54.929 54.840 0.024 0.000 0.869 599 L CB 0.687 42.769 42.059 0.039 0.000 1.130 599 L HN 0.004 nan 8.230 nan 0.000 0.474 600 V N 2.607 122.551 119.914 0.050 0.000 3.007 600 V HA 0.288 4.408 4.120 0.000 0.000 0.311 600 V C -0.247 175.983 176.094 0.227 0.000 1.120 600 V CA -1.178 61.188 62.300 0.111 0.000 0.980 600 V CB 2.285 34.141 31.823 0.053 0.000 1.033 600 V HN 0.656 nan 8.190 nan 0.000 0.429 601 N N 3.327 122.140 118.700 0.188 0.000 2.359 601 N HA 0.129 4.869 4.740 0.000 0.000 0.261 601 N C -2.488 173.152 175.510 0.216 0.000 1.267 601 N CA -0.682 52.462 53.050 0.158 0.000 0.864 601 N CB 0.326 38.870 38.487 0.094 0.000 1.063 601 N HN 0.392 nan 8.380 nan 0.000 0.474 602 P HA 0.021 nan 4.420 nan 0.000 0.267 602 P C -1.554 175.631 177.300 -0.191 0.000 1.201 602 P CA -0.743 62.307 63.100 -0.084 0.000 0.775 602 P CB 0.240 31.906 31.700 -0.056 0.000 0.854 603 P HA -0.045 nan 4.420 nan 0.000 0.237 603 P C -0.019 177.188 177.300 -0.156 0.000 1.178 603 P CA 0.939 63.877 63.100 -0.270 0.000 0.766 603 P CB 0.166 31.639 31.700 -0.377 0.000 0.876 604 V N -4.321 115.507 119.914 -0.143 0.000 3.040 604 V HA 0.563 4.683 4.120 0.000 0.000 0.312 604 V C -0.145 175.909 176.094 -0.066 0.000 1.115 604 V CA -1.503 60.743 62.300 -0.090 0.000 0.998 604 V CB 2.427 34.196 31.823 -0.090 0.000 1.042 604 V HN -0.329 nan 8.190 nan 0.000 0.433 605 K N 1.502 121.874 120.400 -0.046 0.000 2.149 605 K HA 0.362 4.682 4.320 0.000 0.000 0.245 605 K C 0.694 177.273 176.600 -0.035 0.000 1.024 605 K CA 0.268 56.536 56.287 -0.032 0.000 0.899 605 K CB 0.680 33.167 32.500 -0.021 0.000 1.038 605 K HN 1.119 nan 8.250 nan 0.000 0.496 606 T N -1.357 113.181 114.554 -0.027 0.000 2.748 606 T HA 0.247 4.598 4.350 0.000 0.000 0.304 606 T C 0.154 174.839 174.700 -0.025 0.000 1.041 606 T CA -0.724 61.358 62.100 -0.030 0.000 1.033 606 T CB 0.401 69.253 68.868 -0.026 0.000 0.995 606 T HN 0.353 nan 8.240 nan 0.000 0.536 607 L N 1.019 122.225 121.223 -0.029 0.000 2.372 607 L HA 0.580 4.920 4.340 0.000 0.000 0.274 607 L C -0.745 176.120 176.870 -0.009 0.000 0.988 607 L CA -0.241 54.597 54.840 -0.002 0.000 0.833 607 L CB 1.760 43.809 42.059 -0.017 0.000 1.236 607 L HN 0.913 nan 8.230 nan 0.000 0.410 608 T N 4.289 118.854 114.554 0.018 0.000 2.786 608 T HA 0.722 5.072 4.350 0.000 0.000 0.283 608 T C -0.987 173.747 174.700 0.057 0.000 0.992 608 T CA -0.335 61.750 62.100 -0.025 0.000 0.954 608 T CB 0.787 69.646 68.868 -0.015 0.000 0.934 608 T HN 0.848 nan 8.240 nan 0.000 0.440 609 H N 0.063 119.155 119.070 0.037 0.000 2.990 609 H HA 0.792 5.348 4.556 0.000 0.000 0.343 609 H C 0.108 175.449 175.328 0.022 0.000 1.270 609 H CA -1.178 54.897 56.048 0.045 0.000 1.118 609 H CB 0.663 30.483 29.762 0.098 0.000 1.861 609 H HN 0.721 nan 8.280 nan 0.000 0.544 610 G N -0.390 108.536 108.800 0.209 0.000 2.547 610 G HA2 0.542 4.502 3.960 0.000 0.000 0.291 610 G HA3 0.542 4.502 3.960 0.000 0.000 0.291 610 G C -0.252 174.760 174.900 0.187 0.000 1.211 610 G CA -0.481 44.691 45.100 0.120 0.000 0.950 610 G HN 0.899 nan 8.290 nan 0.000 0.504 611 A N -0.513 122.357 122.820 0.084 0.000 2.280 611 A HA 0.555 4.875 4.320 0.000 0.000 0.268 611 A C 0.243 177.850 177.584 0.038 0.000 1.111 611 A CA -0.372 51.704 52.037 0.065 0.000 0.814 611 A CB 0.408 19.421 19.000 0.022 0.000 1.093 611 A HN 0.781 nan 8.150 nan 0.000 0.498 612 N N -0.905 117.806 118.700 0.019 0.000 2.410 612 N HA 0.415 5.156 4.740 0.000 0.000 0.287 612 N C -0.459 175.067 175.510 0.027 0.000 1.044 612 N CA -0.167 52.886 53.050 0.005 0.000 0.881 612 N CB 1.323 39.800 38.487 -0.017 0.000 1.405 612 N HN 0.785 nan 8.380 nan 0.000 0.490 613 S N 2.180 117.911 115.700 0.051 0.000 2.592 613 S HA 0.203 4.673 4.470 0.000 0.000 0.271 613 S C 0.400 175.096 174.600 0.159 0.000 1.326 613 S CA -0.783 57.482 58.200 0.109 0.000 1.024 613 S CB 1.291 64.593 63.200 0.169 0.000 0.921 613 S HN 0.412 nan 8.310 nan 0.000 0.527 614 V N 3.077 123.108 119.914 0.195 0.000 2.872 614 V HA 0.460 4.580 4.120 0.000 0.000 0.307 614 V C -0.625 175.697 176.094 0.379 0.000 1.072 614 V CA 0.268 62.720 62.300 0.254 0.000 1.148 614 V CB 0.335 32.297 31.823 0.232 0.000 0.954 614 V HN 0.817 nan 8.190 nan 0.000 0.490 615 F N 6.356 126.399 119.950 0.155 0.000 2.605 615 F HA 0.530 5.057 4.527 0.000 0.000 0.320 615 F C -0.947 174.942 175.800 0.148 0.000 1.159 615 F CA -0.890 57.195 58.000 0.141 0.000 0.999 615 F CB 1.540 40.516 39.000 -0.040 0.000 1.258 615 F HN 0.524 nan 8.300 nan 0.000 0.464 616 N N 6.418 124.794 118.700 -0.540 0.000 2.549 616 N HA 0.068 4.809 4.740 0.000 0.000 0.281 616 N C 0.254 175.414 175.510 -0.584 0.000 1.084 616 N CA -0.683 52.081 53.050 -0.478 0.000 0.862 616 N CB 0.585 39.006 38.487 -0.111 0.000 1.333 616 N HN 0.979 nan 8.380 nan 0.000 0.523 617 W N 4.460 125.160 121.300 -0.999 0.000 2.333 617 W HA -0.182 4.478 4.660 0.000 0.000 0.316 617 W C 1.085 177.537 176.519 -0.111 0.000 1.215 617 W CA 1.140 58.180 57.345 -0.508 0.000 1.278 617 W CB 0.278 29.614 29.460 -0.207 0.000 1.154 617 W HN 0.573 nan 8.180 nan 0.000 0.486 618 R N -0.020 120.429 120.500 -0.085 0.000 2.083 618 R HA -0.247 4.093 4.340 0.000 0.000 0.237 618 R C 1.970 178.185 176.300 -0.142 0.000 1.137 618 R CA 2.087 58.105 56.100 -0.135 0.000 0.951 618 R CB -0.964 29.316 30.300 -0.034 0.000 0.851 618 R HN 0.199 nan 8.270 nan 0.000 0.434 619 N N 0.168 118.816 118.700 -0.086 0.000 2.120 619 N HA -0.208 4.532 4.740 0.000 0.000 0.188 619 N C 1.372 176.862 175.510 -0.033 0.000 1.024 619 N CA 1.166 54.186 53.050 -0.050 0.000 0.852 619 N CB -0.167 38.311 38.487 -0.015 0.000 1.003 619 N HN 0.311 nan 8.380 nan 0.000 0.424 620 W N 1.904 123.057 121.300 -0.246 0.000 2.358 620 W HA -0.119 4.541 4.660 0.000 0.000 0.303 620 W C 1.417 177.760 176.519 -0.294 0.000 1.208 620 W CA 1.280 58.505 57.345 -0.200 0.000 1.274 620 W CB -0.263 29.132 29.460 -0.109 0.000 1.138 620 W HN 0.177 nan 8.180 nan 0.000 0.515 621 I N -0.643 119.781 120.570 -0.242 0.000 3.564 621 I HA 0.091 4.261 4.170 0.000 0.000 0.294 621 I C 0.700 176.691 176.117 -0.210 0.000 1.289 621 I CA 0.164 61.260 61.300 -0.340 0.000 1.325 621 I CB -0.450 37.170 38.000 -0.634 0.000 1.039 621 I HN -0.321 nan 8.210 nan 0.000 0.474 622 S N 0.000 115.601 115.700 -0.164 0.000 2.498 622 S HA 0.000 4.470 4.470 0.000 0.000 0.327 622 S CA 0.000 58.129 58.200 -0.118 0.000 1.107 622 S CB 0.000 63.143 63.200 -0.094 0.000 0.593 622 S HN 0.000 nan 8.310 nan 0.000 0.517