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 2z9y_1_A DATA FIRST_RESID 363 DATA SEQUENCE GTHRFVQKVE EMVQNHMTYS LQDVGGDANW QLVVEEGEMK VYRREVEENG DATA SEQUENCE IVLDPLKATH AVKGVTGHEV CNYFWNVDVR NDWETTIENF HVVETLADNA DATA SEQUENCE IIIYQTHKRV WPASQRDVLY LSVIRKIPXX XXXXPETWIV CNFSVDHDSA DATA SEQUENCE PLNNRCVRAK INVAMICQTL VSPPEGNQEI SRDNILCKIT YVANVNPGGW DATA SEQUENCE APASVLRAVA KREYPKFLKR FTSYVQEKTA GKPILF 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 363 G HA2 0.000 nan 3.960 nan 0.000 0.244 363 G HA3 0.000 3.080 3.960 -1.467 0.000 0.244 363 G C 0.000 174.855 174.900 -0.074 0.000 0.946 363 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 364 T N 0.259 114.799 114.554 -0.024 0.000 2.985 364 T HA 0.163 3.633 4.350 -1.467 0.000 0.254 364 T C 0.844 175.547 174.700 0.004 0.000 1.021 364 T CA 0.663 62.760 62.100 -0.005 0.000 0.957 364 T CB -0.223 68.675 68.868 0.050 0.000 1.047 364 T HN 0.860 nan 8.240 nan 0.000 0.511 365 H N 0.684 119.802 119.070 0.081 0.000 2.544 365 H HA 0.438 4.113 4.556 -1.468 0.000 0.365 365 H C 1.622 176.993 175.328 0.071 0.000 1.268 365 H CA -0.875 55.229 56.048 0.093 0.000 1.400 365 H CB 0.561 30.412 29.762 0.148 0.000 1.538 365 H HN -0.042 nan 8.280 nan 0.000 0.597 366 R N 0.054 120.679 120.500 0.208 0.000 2.189 366 R HA -0.065 3.395 4.340 -1.467 0.000 0.223 366 R C 0.227 176.488 176.300 -0.064 0.000 1.092 366 R CA 1.428 57.514 56.100 -0.023 0.000 0.989 366 R CB -0.339 29.853 30.300 -0.179 0.000 0.876 366 R HN 0.533 nan 8.270 nan 0.000 0.457 367 F N 0.477 120.691 119.950 0.439 0.000 2.693 367 F HA 0.166 3.817 4.527 -1.459 0.000 0.303 367 F C 1.860 177.822 175.800 0.269 0.000 1.097 367 F CA -0.356 57.877 58.000 0.389 0.000 1.330 367 F CB 0.618 39.897 39.000 0.464 0.000 1.067 367 F HN -0.220 nan 8.300 nan 0.000 0.565 368 V N 0.008 119.943 119.914 0.036 0.000 2.332 368 V HA -0.326 2.914 4.120 -1.467 0.000 0.248 368 V C 2.226 178.358 176.094 0.063 0.000 1.055 368 V CA 1.999 64.246 62.300 -0.089 0.000 1.038 368 V CB -0.511 31.137 31.823 -0.292 0.000 0.651 368 V HN 0.397 nan 8.190 nan 0.000 0.450 369 Q N -0.505 119.329 119.800 0.057 0.000 2.124 369 Q HA -0.256 3.204 4.340 -1.467 0.000 0.202 369 Q C 2.319 178.367 176.000 0.080 0.000 0.977 369 Q CA 1.652 57.485 55.803 0.050 0.000 0.850 369 Q CB -0.169 28.585 28.738 0.027 0.000 0.901 369 Q HN 0.457 nan 8.270 nan 0.000 0.429 370 K N 0.595 121.087 120.400 0.154 0.000 2.062 370 K HA -0.087 3.353 4.320 -1.467 0.000 0.205 370 K C 1.818 178.453 176.600 0.060 0.000 1.051 370 K CA 0.945 57.302 56.287 0.116 0.000 0.941 370 K CB -0.403 32.258 32.500 0.268 0.000 0.719 370 K HN -0.013 nan 8.250 nan 0.000 0.440 371 V N 1.681 121.766 119.914 0.285 0.000 2.287 371 V HA -0.239 3.001 4.120 -1.467 0.000 0.248 371 V C 2.221 178.405 176.094 0.149 0.000 1.053 371 V CA 2.135 64.629 62.300 0.323 0.000 1.027 371 V CB -0.503 31.569 31.823 0.415 0.000 0.646 371 V HN 0.376 nan 8.190 nan 0.000 0.447 372 E N -0.318 119.945 120.200 0.104 0.000 2.106 372 E HA -0.217 3.253 4.350 -1.467 0.000 0.192 372 E C 2.185 178.801 176.600 0.028 0.000 0.984 372 E CA 1.207 57.642 56.400 0.057 0.000 0.806 372 E CB -0.220 29.500 29.700 0.034 0.000 0.750 372 E HN 0.750 nan 8.360 nan 0.000 0.458 373 E N -0.092 120.111 120.200 0.004 0.000 2.072 373 E HA -0.139 3.332 4.350 -1.467 0.000 0.191 373 E C 1.899 178.466 176.600 -0.054 0.000 0.985 373 E CA 0.771 57.156 56.400 -0.025 0.000 0.801 373 E CB 0.123 29.798 29.700 -0.043 0.000 0.750 373 E HN 0.068 nan 8.360 nan 0.000 0.452 374 M N 0.339 119.878 119.600 -0.101 0.000 2.117 374 M HA -0.127 3.473 4.480 -1.467 0.000 0.262 374 M C 2.391 178.733 176.300 0.069 0.000 1.065 374 M CA 0.902 56.135 55.300 -0.112 0.000 1.114 374 M CB -0.764 31.679 32.600 -0.262 0.000 1.361 374 M HN 0.103 nan 8.290 nan 0.000 0.408 375 V N 0.118 120.100 119.914 0.113 0.000 2.358 375 V HA -0.257 2.983 4.120 -1.467 0.000 0.246 375 V C 2.498 178.651 176.094 0.097 0.000 1.047 375 V CA 1.803 64.189 62.300 0.145 0.000 1.035 375 V CB -0.734 31.150 31.823 0.103 0.000 0.658 375 V HN 0.410 nan 8.190 nan 0.000 0.452 376 Q N 0.475 120.304 119.800 0.049 0.000 2.119 376 Q HA -0.159 3.301 4.340 -1.467 0.000 0.201 376 Q C 1.991 178.017 176.000 0.044 0.000 0.972 376 Q CA 1.809 57.629 55.803 0.029 0.000 0.847 376 Q CB -0.329 28.417 28.738 0.014 0.000 0.903 376 Q HN 0.642 nan 8.270 nan 0.000 0.433 377 N N -0.616 118.107 118.700 0.038 0.000 2.142 377 N HA -0.143 3.717 4.740 -1.467 0.000 0.186 377 N C 1.532 177.088 175.510 0.076 0.000 1.023 377 N CA 1.347 54.449 53.050 0.087 0.000 0.852 377 N CB -0.427 38.008 38.487 -0.088 0.000 0.998 377 N HN 0.413 nan 8.380 nan 0.000 0.424 378 H N 0.140 119.267 119.070 0.095 0.000 2.353 378 H HA 0.044 3.737 4.556 -1.438 0.000 0.300 378 H C 1.827 177.176 175.328 0.034 0.000 1.090 378 H CA 0.978 57.066 56.048 0.067 0.000 1.327 378 H CB 0.012 29.801 29.762 0.045 0.000 1.383 378 H HN 0.161 nan 8.280 nan 0.000 0.508 379 M N 0.039 119.713 119.600 0.123 0.000 2.213 379 M HA -0.093 3.507 4.480 -1.467 0.000 0.263 379 M C 2.069 178.348 176.300 -0.035 0.000 1.062 379 M CA 1.100 56.421 55.300 0.036 0.000 1.105 379 M CB -0.943 31.663 32.600 0.010 0.000 1.385 379 M HN 0.145 nan 8.290 nan 0.000 0.417 380 T N -1.033 113.470 114.554 -0.085 0.000 2.939 380 T HA -0.025 3.445 4.350 -1.467 0.000 0.254 380 T C 1.510 175.967 174.700 -0.404 0.000 1.041 380 T CA 1.045 62.963 62.100 -0.302 0.000 1.142 380 T CB -0.063 68.512 68.868 -0.489 0.000 0.874 380 T HN 0.276 nan 8.240 nan 0.000 0.452 381 Y N 0.563 120.849 120.300 -0.023 0.000 2.500 381 Y HA 0.293 3.959 4.550 -1.474 0.000 0.284 381 Y C 2.805 178.694 175.900 -0.019 0.000 1.118 381 Y CA 0.072 58.159 58.100 -0.021 0.000 1.241 381 Y CB -0.069 38.374 38.460 -0.028 0.000 1.171 381 Y HN 0.045 nan 8.280 nan 0.000 0.540 382 S N 0.208 116.001 115.700 0.155 0.000 2.461 382 S HA -0.021 3.569 4.470 -1.467 0.000 0.228 382 S C 1.794 176.390 174.600 -0.007 0.000 1.005 382 S CA 0.756 59.015 58.200 0.098 0.000 0.942 382 S CB -0.238 63.101 63.200 0.232 0.000 0.776 382 S HN 0.323 nan 8.310 nan 0.000 0.514 383 L N 1.001 122.218 121.223 -0.010 0.000 2.418 383 L HA 0.082 3.542 4.340 -1.467 0.000 0.218 383 L C 0.691 177.514 176.870 -0.079 0.000 1.125 383 L CA 0.315 55.130 54.840 -0.042 0.000 0.835 383 L CB -0.239 41.803 42.059 -0.028 0.000 0.953 383 L HN 0.301 nan 8.230 nan 0.000 0.454 384 Q N 0.830 120.577 119.800 -0.089 0.000 2.333 384 Q HA -0.087 3.373 4.340 -1.467 0.000 0.299 384 Q C -0.185 175.712 176.000 -0.173 0.000 1.067 384 Q CA 0.168 55.905 55.803 -0.110 0.000 0.943 384 Q CB 0.397 29.084 28.738 -0.086 0.000 1.233 384 Q HN 0.029 nan 8.270 nan 0.000 0.401 385 D N 0.864 121.169 120.400 -0.158 0.000 2.348 385 D HA 0.066 3.826 4.640 -1.467 0.000 0.253 385 D C 0.487 176.609 176.300 -0.296 0.000 1.161 385 D CA -0.271 53.605 54.000 -0.208 0.000 0.876 385 D CB 1.083 41.807 40.800 -0.127 0.000 1.160 385 D HN 0.315 nan 8.370 nan 0.000 0.459 386 V N 1.777 121.378 119.914 -0.521 0.000 3.650 386 V HA 0.323 3.564 4.120 -1.467 0.000 0.271 386 V C 1.905 177.681 176.094 -0.529 0.000 1.281 386 V CA 0.696 62.583 62.300 -0.689 0.000 1.120 386 V CB -0.051 30.967 31.823 -1.342 0.000 0.856 386 V HN 0.555 nan 8.190 nan 0.000 0.443 387 G N 1.450 110.018 108.800 -0.386 0.000 2.448 387 G HA2 -0.044 3.036 3.960 -1.467 0.000 0.219 387 G HA3 -0.044 3.036 3.960 -1.467 0.000 0.219 387 G C 1.330 176.244 174.900 0.024 0.000 1.127 387 G CA 0.906 45.977 45.100 -0.049 0.000 0.766 387 G HN 0.757 nan 8.290 nan 0.000 0.552 388 G N -0.963 107.823 108.800 -0.024 0.000 3.126 388 G HA2 0.142 3.222 3.960 -1.467 0.000 0.224 388 G HA3 0.142 3.222 3.960 -1.467 0.000 0.224 388 G C -0.044 174.870 174.900 0.024 0.000 1.142 388 G CA -0.004 45.103 45.100 0.012 0.000 0.759 388 G HN 0.287 nan 8.290 nan 0.000 0.550 389 D N 1.341 121.748 120.400 0.011 0.000 2.336 389 D HA 0.417 4.177 4.640 -1.467 0.000 0.249 389 D C 1.447 177.839 176.300 0.153 0.000 1.213 389 D CA -0.133 53.913 54.000 0.077 0.000 0.870 389 D CB 1.556 42.402 40.800 0.078 0.000 1.076 389 D HN 0.028 nan 8.370 nan 0.000 0.483 390 A N 4.657 127.549 122.820 0.119 0.000 2.172 390 A HA -0.139 3.301 4.320 -1.467 0.000 0.216 390 A C 1.656 179.305 177.584 0.108 0.000 1.154 390 A CA 0.599 52.700 52.037 0.107 0.000 0.701 390 A CB -0.163 18.877 19.000 0.066 0.000 0.789 390 A HN 0.632 nan 8.150 nan 0.000 0.465 391 N N -1.485 117.291 118.700 0.126 0.000 2.494 391 N HA -0.055 3.805 4.740 -1.467 0.000 0.182 391 N C -0.533 174.919 175.510 -0.098 0.000 1.076 391 N CA 0.529 53.584 53.050 0.010 0.000 0.908 391 N CB 0.048 38.524 38.487 -0.019 0.000 0.967 391 N HN 0.629 nan 8.380 nan 0.000 0.449 392 W N 1.291 122.600 121.300 0.015 0.000 2.551 392 W HA 0.393 4.157 4.660 -1.493 0.000 0.330 392 W C 0.343 176.929 176.519 0.113 0.000 1.063 392 W CA -0.631 56.743 57.345 0.048 0.000 1.222 392 W CB 1.072 30.530 29.460 -0.003 0.000 1.349 392 W HN -0.234 nan 8.180 nan 0.000 0.536 393 Q N 3.001 123.011 119.800 0.350 0.000 2.307 393 Q HA 0.348 3.808 4.340 -1.467 0.000 0.262 393 Q C -0.952 175.226 176.000 0.298 0.000 0.961 393 Q CA -1.080 54.877 55.803 0.257 0.000 0.882 393 Q CB 1.348 30.159 28.738 0.121 0.000 1.264 393 Q HN 0.514 nan 8.270 nan 0.000 0.446 394 L N 6.314 127.658 121.223 0.203 0.000 2.530 394 L HA 0.027 3.488 4.340 -1.467 0.000 0.273 394 L C 0.271 177.086 176.870 -0.091 0.000 1.141 394 L CA 0.681 55.442 54.840 -0.132 0.000 0.905 394 L CB 0.906 42.839 42.059 -0.209 0.000 1.202 394 L HN 0.681 nan 8.230 nan 0.000 0.473 395 V N 3.372 123.224 119.914 -0.103 0.000 3.523 395 V HA 0.389 3.629 4.120 -1.467 0.000 0.255 395 V C 0.376 176.437 176.094 -0.055 0.000 1.226 395 V CA 0.236 62.513 62.300 -0.039 0.000 1.092 395 V CB 0.401 32.233 31.823 0.014 0.000 0.817 395 V HN 0.383 nan 8.190 nan 0.000 0.458 396 V N 1.048 120.902 119.914 -0.101 0.000 2.711 396 V HA 0.566 3.806 4.120 -1.467 0.000 0.304 396 V C -1.026 174.985 176.094 -0.140 0.000 1.097 396 V CA -0.446 61.802 62.300 -0.086 0.000 0.906 396 V CB 2.022 33.821 31.823 -0.041 0.000 1.015 396 V HN 0.528 nan 8.190 nan 0.000 0.427 397 E N 3.261 123.392 120.200 -0.114 0.000 2.248 397 E HA 0.714 4.184 4.350 -1.467 0.000 0.267 397 E C -1.219 175.326 176.600 -0.092 0.000 0.877 397 E CA -0.537 55.790 56.400 -0.122 0.000 0.759 397 E CB 2.223 31.858 29.700 -0.109 0.000 1.182 397 E HN 0.799 nan 8.360 nan 0.000 0.418 398 E N 3.511 123.647 120.200 -0.107 0.000 2.406 398 E HA 0.398 3.868 4.350 -1.467 0.000 0.297 398 E C -0.009 176.536 176.600 -0.092 0.000 0.917 398 E CA 0.186 56.537 56.400 -0.083 0.000 0.795 398 E CB 0.916 30.573 29.700 -0.072 0.000 1.285 398 E HN 0.813 nan 8.360 nan 0.000 0.400 399 G N 4.270 113.040 108.800 -0.049 0.000 2.583 399 G HA2 -0.343 2.737 3.960 -1.467 0.000 0.292 399 G HA3 -0.343 2.738 3.960 -1.467 0.000 0.292 399 G C 0.579 175.465 174.900 -0.023 0.000 1.203 399 G CA 0.437 45.525 45.100 -0.020 0.000 0.987 399 G HN 0.621 nan 8.290 nan 0.000 0.554 400 E N 0.524 120.739 120.200 0.024 0.000 2.502 400 E HA 0.093 3.563 4.350 -1.467 0.000 0.194 400 E C 1.471 178.035 176.600 -0.059 0.000 1.062 400 E CA 0.289 56.726 56.400 0.060 0.000 0.867 400 E CB 0.106 29.927 29.700 0.202 0.000 0.888 400 E HN 0.522 nan 8.360 nan 0.000 0.510 401 M N 1.395 120.790 119.600 -0.340 0.000 2.188 401 M HA 0.155 3.755 4.480 -1.467 0.000 0.357 401 M C -0.833 175.320 176.300 -0.244 0.000 1.204 401 M CA 0.094 55.089 55.300 -0.509 0.000 1.095 401 M CB 0.581 32.706 32.600 -0.792 0.000 1.604 401 M HN -0.352 nan 8.290 nan 0.000 0.464 402 K N 4.448 124.743 120.400 -0.175 0.000 2.471 402 K HA 0.544 3.984 4.320 -1.467 0.000 0.252 402 K C -1.702 174.766 176.600 -0.220 0.000 0.938 402 K CA -0.781 55.371 56.287 -0.225 0.000 0.796 402 K CB 2.567 34.950 32.500 -0.194 0.000 1.161 402 K HN 0.508 nan 8.250 nan 0.000 0.425 403 V N 3.967 123.714 119.914 -0.277 0.000 2.417 403 V HA 0.435 3.675 4.120 -1.467 0.000 0.291 403 V C -0.993 174.984 176.094 -0.196 0.000 1.024 403 V CA -0.796 61.436 62.300 -0.113 0.000 0.861 403 V CB 0.500 32.318 31.823 -0.009 0.000 0.985 403 V HN 0.605 nan 8.190 nan 0.000 0.436 404 Y N 3.959 124.312 120.300 0.089 0.000 2.524 404 Y HA 0.851 4.512 4.550 -1.482 0.000 0.344 404 Y C 0.379 176.479 175.900 0.335 0.000 1.012 404 Y CA -1.040 57.180 58.100 0.200 0.000 1.068 404 Y CB 2.105 40.679 38.460 0.190 0.000 1.249 404 Y HN 0.706 nan 8.280 nan 0.000 0.468 405 R N 0.239 121.047 120.500 0.514 0.000 2.764 405 R HA 0.758 4.218 4.340 -1.467 0.000 0.270 405 R C -1.784 174.507 176.300 -0.015 0.000 1.014 405 R CA -1.289 54.988 56.100 0.294 0.000 0.904 405 R CB 1.894 32.264 30.300 0.118 0.000 1.236 405 R HN 0.672 nan 8.270 nan 0.000 0.466 406 R N 0.783 121.043 120.500 -0.400 0.000 2.387 406 R HA 0.226 3.686 4.340 -1.467 0.000 0.314 406 R C -0.859 175.281 176.300 -0.267 0.000 0.958 406 R CA -0.676 55.119 56.100 -0.509 0.000 0.846 406 R CB 2.030 31.814 30.300 -0.860 0.000 1.147 406 R HN 0.576 nan 8.270 nan 0.000 0.447 407 E N 2.322 122.413 120.200 -0.182 0.000 2.223 407 E HA 0.218 3.689 4.350 -1.467 0.000 0.282 407 E C -0.866 175.656 176.600 -0.131 0.000 1.046 407 E CA -0.184 56.140 56.400 -0.126 0.000 0.857 407 E CB 1.407 31.056 29.700 -0.086 0.000 1.055 407 E HN 0.126 nan 8.360 nan 0.000 0.409 408 V N 3.845 123.689 119.914 -0.117 0.000 2.668 408 V HA 0.240 3.480 4.120 -1.467 0.000 0.304 408 V C -0.631 175.416 176.094 -0.078 0.000 1.071 408 V CA -0.770 61.469 62.300 -0.101 0.000 0.894 408 V CB 2.000 33.754 31.823 -0.115 0.000 1.008 408 V HN 0.651 nan 8.190 nan 0.000 0.425 409 E N 3.256 123.421 120.200 -0.058 0.000 2.248 409 E HA 0.651 4.121 4.350 -1.467 0.000 0.267 409 E C -1.295 175.292 176.600 -0.020 0.000 0.877 409 E CA -0.761 55.615 56.400 -0.040 0.000 0.759 409 E CB 2.752 32.436 29.700 -0.027 0.000 1.182 409 E HN 0.681 nan 8.360 nan 0.000 0.418 410 E N 2.439 122.635 120.200 -0.006 0.000 2.246 410 E HA 0.190 3.660 4.350 -1.467 0.000 0.266 410 E C -0.438 176.181 176.600 0.031 0.000 0.880 410 E CA -0.624 55.780 56.400 0.006 0.000 0.762 410 E CB 1.702 31.401 29.700 -0.002 0.000 1.180 410 E HN 0.668 nan 8.360 nan 0.000 0.416 411 N N 2.047 120.770 118.700 0.037 0.000 2.725 411 N HA -0.287 3.573 4.740 -1.467 0.000 0.249 411 N C 0.683 176.253 175.510 0.100 0.000 1.103 411 N CA 0.907 53.989 53.050 0.054 0.000 0.707 411 N CB -0.707 37.809 38.487 0.048 0.000 1.043 411 N HN 1.027 nan 8.380 nan 0.000 0.553 412 G N -1.053 107.817 108.800 0.117 0.000 2.225 412 G HA2 -0.278 2.802 3.960 -1.467 0.000 0.254 412 G HA3 -0.278 2.802 3.960 -1.467 0.000 0.254 412 G C 0.087 175.111 174.900 0.207 0.000 0.988 412 G CA 0.536 45.773 45.100 0.227 0.000 0.625 412 G HN 0.411 nan 8.290 nan 0.000 0.527 413 I N 1.878 122.507 120.570 0.099 0.000 2.331 413 I HA 0.406 3.696 4.170 -1.467 0.000 0.292 413 I C 0.956 177.032 176.117 -0.068 0.000 0.998 413 I CA -1.104 60.194 61.300 -0.004 0.000 1.267 413 I CB 1.241 39.258 38.000 0.027 0.000 1.386 413 I HN -0.119 nan 8.210 nan 0.000 0.476 414 V N 7.736 127.556 119.914 -0.157 0.000 2.479 414 V HA 0.076 3.316 4.120 -1.467 0.000 0.281 414 V C 1.176 177.202 176.094 -0.114 0.000 1.031 414 V CA 0.163 62.370 62.300 -0.155 0.000 1.038 414 V CB 0.931 32.615 31.823 -0.232 0.000 0.981 414 V HN 0.578 nan 8.190 nan 0.000 0.478 415 L N 2.328 123.501 121.223 -0.083 0.000 2.858 415 L HA 0.288 3.748 4.340 -1.467 0.000 0.251 415 L C 0.160 176.994 176.870 -0.060 0.000 1.149 415 L CA -0.361 54.444 54.840 -0.059 0.000 0.955 415 L CB 0.263 42.295 42.059 -0.046 0.000 1.289 415 L HN 0.559 nan 8.230 nan 0.000 0.542 416 D N 3.093 123.447 120.400 -0.077 0.000 3.659 416 D HA -0.055 3.705 4.640 -1.467 0.000 0.218 416 D C -2.122 174.141 176.300 -0.061 0.000 1.220 416 D CA 0.034 53.982 54.000 -0.087 0.000 0.803 416 D CB 0.011 40.771 40.800 -0.067 0.000 1.180 416 D HN 0.048 nan 8.370 nan 0.000 0.610 417 P HA 0.103 nan 4.420 nan 0.000 0.266 417 P C -0.267 177.090 177.300 0.096 0.000 1.195 417 P CA -0.274 62.822 63.100 -0.006 0.000 0.768 417 P CB 0.578 32.252 31.700 -0.043 0.000 0.838 418 L N 3.140 124.435 121.223 0.120 0.000 2.365 418 L HA 0.613 4.073 4.340 -1.467 0.000 0.273 418 L C -0.406 176.548 176.870 0.139 0.000 1.000 418 L CA -0.521 54.386 54.840 0.112 0.000 0.819 418 L CB 1.602 43.506 42.059 -0.258 0.000 1.284 418 L HN 0.188 nan 8.230 nan 0.000 0.418 419 K N 4.009 124.524 120.400 0.192 0.000 2.507 419 K HA 0.838 4.279 4.320 -1.467 0.000 0.251 419 K C -1.796 174.888 176.600 0.140 0.000 0.943 419 K CA -0.487 55.804 56.287 0.008 0.000 0.794 419 K CB 1.888 34.141 32.500 -0.411 0.000 1.188 419 K HN 0.685 nan 8.250 nan 0.000 0.428 420 A N 1.962 124.882 122.820 0.167 0.000 2.374 420 A HA 0.714 4.154 4.320 -1.467 0.000 0.317 420 A C -0.754 176.923 177.584 0.155 0.000 1.094 420 A CA -0.690 51.464 52.037 0.195 0.000 0.765 420 A CB 1.509 20.622 19.000 0.189 0.000 1.268 420 A HN 0.733 nan 8.150 nan 0.000 0.438 421 T N -0.824 113.818 114.554 0.146 0.000 2.887 421 T HA 0.782 4.252 4.350 -1.467 0.000 0.288 421 T C -0.767 174.003 174.700 0.116 0.000 1.021 421 T CA -0.518 61.654 62.100 0.119 0.000 1.000 421 T CB 1.549 70.483 68.868 0.109 0.000 1.034 421 T HN 0.848 nan 8.240 nan 0.000 0.467 422 H N -0.112 118.968 119.070 0.018 0.000 3.042 422 H HA 0.720 4.391 4.556 -1.474 0.000 0.346 422 H C -1.711 173.611 175.328 -0.010 0.000 1.294 422 H CA -0.480 55.562 56.048 -0.009 0.000 1.141 422 H CB 1.935 31.674 29.762 -0.038 0.000 1.872 422 H HN 1.127 nan 8.280 nan 0.000 0.541 423 A N 2.543 125.488 122.820 0.208 0.000 2.381 423 A HA 0.605 4.045 4.320 -1.467 0.000 0.299 423 A C -1.489 175.999 177.584 -0.160 0.000 1.049 423 A CA -0.484 51.552 52.037 -0.001 0.000 0.715 423 A CB 1.076 20.101 19.000 0.043 0.000 1.222 423 A HN 0.284 nan 8.150 nan 0.000 0.428 424 V N 3.752 123.537 119.914 -0.215 0.000 2.407 424 V HA 0.320 3.560 4.120 -1.467 0.000 0.291 424 V C -0.069 175.928 176.094 -0.161 0.000 1.018 424 V CA -0.983 61.154 62.300 -0.272 0.000 0.842 424 V CB 1.588 33.192 31.823 -0.366 0.000 0.996 424 V HN 0.840 nan 8.190 nan 0.000 0.426 425 K N 2.642 122.966 120.400 -0.127 0.000 2.401 425 K HA 0.371 3.811 4.320 -1.467 0.000 0.278 425 K C 1.219 177.751 176.600 -0.113 0.000 1.018 425 K CA 1.118 57.349 56.287 -0.094 0.000 0.981 425 K CB 0.812 33.269 32.500 -0.072 0.000 0.933 425 K HN 1.193 nan 8.250 nan 0.000 0.477 426 G N 0.840 109.580 108.800 -0.100 0.000 2.141 426 G HA2 -0.233 2.847 3.960 -1.467 0.000 0.242 426 G HA3 -0.233 2.847 3.960 -1.467 0.000 0.242 426 G C -0.081 174.731 174.900 -0.146 0.000 0.982 426 G CA 0.317 45.349 45.100 -0.113 0.000 0.662 426 G HN 0.666 nan 8.290 nan 0.000 0.527 427 V N -2.484 117.339 119.914 -0.152 0.000 3.078 427 V HA 0.977 4.217 4.120 -1.467 0.000 0.311 427 V C 0.190 176.190 176.094 -0.157 0.000 1.138 427 V CA 0.023 62.220 62.300 -0.173 0.000 1.007 427 V CB 1.759 33.470 31.823 -0.186 0.000 1.045 427 V HN 1.238 nan 8.190 nan 0.000 0.432 428 T N -0.422 114.023 114.554 -0.182 0.000 2.943 428 T HA 0.605 4.075 4.350 -1.467 0.000 0.284 428 T C 1.331 175.988 174.700 -0.071 0.000 1.015 428 T CA 0.114 62.130 62.100 -0.140 0.000 1.042 428 T CB 1.281 70.002 68.868 -0.245 0.000 1.055 428 T HN 1.483 nan 8.240 nan 0.000 0.500 429 G N -0.287 108.524 108.800 0.018 0.000 2.476 429 G HA2 -0.302 2.778 3.960 -1.467 0.000 0.218 429 G HA3 -0.302 2.778 3.960 -1.467 0.000 0.218 429 G C 1.257 176.091 174.900 -0.111 0.000 1.164 429 G CA 1.311 46.451 45.100 0.066 0.000 0.768 429 G HN 1.047 nan 8.290 nan 0.000 0.560 430 H N 0.445 119.151 119.070 -0.606 0.000 2.319 430 H HA -0.079 3.596 4.556 -1.469 0.000 0.299 430 H C 2.613 177.581 175.328 -0.600 0.000 1.092 430 H CA 1.542 56.843 56.048 -1.245 0.000 1.302 430 H CB 0.134 29.194 29.762 -1.171 0.000 1.373 430 H HN 0.491 nan 8.280 nan 0.000 0.497 431 E N -0.184 119.861 120.200 -0.258 0.000 2.051 431 E HA -0.146 3.324 4.350 -1.467 0.000 0.192 431 E C 2.448 179.104 176.600 0.093 0.000 0.991 431 E CA 1.272 57.590 56.400 -0.136 0.000 0.799 431 E CB 0.096 29.737 29.700 -0.097 0.000 0.748 431 E HN 0.275 nan 8.360 nan 0.000 0.449 432 V N 0.863 120.820 119.914 0.072 0.000 2.295 432 V HA -0.293 2.947 4.120 -1.467 0.000 0.246 432 V C 2.409 178.732 176.094 0.381 0.000 1.049 432 V CA 1.523 63.937 62.300 0.191 0.000 1.024 432 V CB -0.377 31.504 31.823 0.097 0.000 0.648 432 V HN 0.472 nan 8.190 nan 0.000 0.447 433 C N -0.138 119.319 119.300 0.261 0.000 2.440 433 C HA -0.120 3.460 4.460 -1.467 0.000 0.278 433 C C 2.571 177.808 174.990 0.410 0.000 1.295 433 C CA 1.100 60.341 59.018 0.371 0.000 1.738 433 C CB -1.648 26.298 27.740 0.343 0.000 1.987 433 C HN 0.645 nan 8.230 nan 0.000 0.492 434 N N -0.326 118.497 118.700 0.205 0.000 2.036 434 N HA -0.198 3.662 4.740 -1.467 0.000 0.195 434 N C 1.514 177.161 175.510 0.228 0.000 1.037 434 N CA 1.712 54.845 53.050 0.138 0.000 0.855 434 N CB -0.285 38.086 38.487 -0.194 0.000 1.033 434 N HN 0.554 nan 8.380 nan 0.000 0.423 435 Y N -0.101 120.421 120.300 0.370 0.000 2.242 435 Y HA -0.144 3.523 4.550 -1.472 0.000 0.291 435 Y C 2.039 178.345 175.900 0.677 0.000 1.137 435 Y CA 0.829 59.225 58.100 0.494 0.000 1.181 435 Y CB -0.498 38.192 38.460 0.384 0.000 0.989 435 Y HN 0.096 nan 8.280 nan 0.000 0.527 436 F N -1.297 119.037 119.950 0.640 0.000 2.216 436 F HA -0.229 3.416 4.527 -1.469 0.000 0.300 436 F C 1.977 178.032 175.800 0.424 0.000 1.085 436 F CA 1.462 59.636 58.000 0.290 0.000 1.326 436 F CB -0.344 38.719 39.000 0.104 0.000 1.027 436 F HN 0.197 nan 8.300 nan 0.000 0.497 437 W N 0.714 122.163 121.300 0.249 0.000 2.630 437 W HA 0.152 3.923 4.660 -1.482 0.000 0.275 437 W C 0.650 177.226 176.519 0.095 0.000 1.192 437 W CA 0.244 57.664 57.345 0.124 0.000 1.410 437 W CB -0.501 29.084 29.460 0.209 0.000 1.075 437 W HN -0.199 nan 8.180 nan 0.000 0.581 438 N N 1.453 120.286 118.700 0.222 0.000 2.423 438 N HA -0.067 3.793 4.740 -1.467 0.000 0.275 438 N C 1.274 176.732 175.510 -0.088 0.000 1.283 438 N CA 0.859 53.903 53.050 -0.011 0.000 0.932 438 N CB 1.076 39.678 38.487 0.192 0.000 1.185 438 N HN 0.178 nan 8.380 nan 0.000 0.483 439 V N 0.603 120.347 119.914 -0.284 0.000 2.720 439 V HA -0.152 3.088 4.120 -1.467 0.000 0.256 439 V C 1.205 177.331 176.094 0.055 0.000 1.082 439 V CA 1.557 63.783 62.300 -0.123 0.000 1.101 439 V CB -0.365 31.429 31.823 -0.049 0.000 0.693 439 V HN 0.418 nan 8.190 nan 0.000 0.479 440 D N 1.267 121.687 120.400 0.034 0.000 2.263 440 D HA -0.082 3.678 4.640 -1.467 0.000 0.208 440 D C 1.885 178.256 176.300 0.119 0.000 0.971 440 D CA 1.925 55.968 54.000 0.072 0.000 0.867 440 D CB 0.141 40.982 40.800 0.069 0.000 0.929 440 D HN 0.712 nan 8.370 nan 0.000 0.492 441 V N -2.295 117.722 119.914 0.173 0.000 3.477 441 V HA 0.307 3.547 4.120 -1.467 0.000 0.297 441 V C 1.925 178.067 176.094 0.080 0.000 1.433 441 V CA -0.316 62.138 62.300 0.255 0.000 1.052 441 V CB 0.466 32.623 31.823 0.558 0.000 0.895 441 V HN -0.188 nan 8.190 nan 0.000 0.438 442 R N 2.754 123.202 120.500 -0.087 0.000 2.113 442 R HA -0.166 3.294 4.340 -1.467 0.000 0.244 442 R C 1.751 177.589 176.300 -0.770 0.000 1.142 442 R CA 2.917 58.680 56.100 -0.562 0.000 0.953 442 R CB -1.018 28.952 30.300 -0.551 0.000 0.860 442 R HN 0.745 nan 8.270 nan 0.000 0.438 443 N N -0.324 118.175 118.700 -0.336 0.000 2.494 443 N HA -0.066 3.794 4.740 -1.467 0.000 0.182 443 N C 0.500 175.868 175.510 -0.237 0.000 1.076 443 N CA 0.535 53.419 53.050 -0.277 0.000 0.908 443 N CB 0.076 38.499 38.487 -0.107 0.000 0.967 443 N HN 0.252 nan 8.380 nan 0.000 0.449 444 D N 0.237 120.514 120.400 -0.205 0.000 2.221 444 D HA -0.159 3.601 4.640 -1.467 0.000 0.204 444 D C 1.439 177.612 176.300 -0.212 0.000 0.982 444 D CA 0.919 54.843 54.000 -0.126 0.000 0.857 444 D CB -0.014 40.777 40.800 -0.015 0.000 0.934 444 D HN 0.641 nan 8.370 nan 0.000 0.475 445 W N 0.019 121.124 121.300 -0.324 0.000 2.977 445 W HA 0.276 4.047 4.660 -1.481 0.000 0.236 445 W C 0.211 176.708 176.519 -0.038 0.000 1.053 445 W CA -0.455 56.751 57.345 -0.233 0.000 1.375 445 W CB -0.111 29.152 29.460 -0.329 0.000 0.814 445 W HN -0.216 nan 8.180 nan 0.000 0.713 446 E N 2.778 122.579 120.200 -0.665 0.000 2.313 446 E HA 0.206 3.676 4.350 -1.467 0.000 0.276 446 E C 0.867 177.329 176.600 -0.229 0.000 1.031 446 E CA 1.012 57.096 56.400 -0.526 0.000 0.857 446 E CB 1.602 30.709 29.700 -0.989 0.000 1.040 446 E HN 0.101 nan 8.360 nan 0.000 0.408 447 T N -0.928 113.572 114.554 -0.090 0.000 3.004 447 T HA 0.019 3.489 4.350 -1.467 0.000 0.266 447 T C 1.233 175.900 174.700 -0.055 0.000 0.986 447 T CA 0.372 62.441 62.100 -0.051 0.000 0.902 447 T CB -0.130 68.747 68.868 0.016 0.000 1.118 447 T HN 0.462 nan 8.240 nan 0.000 0.522 448 T N -0.132 114.384 114.554 -0.064 0.000 3.069 448 T HA 0.460 3.930 4.350 -1.467 0.000 0.252 448 T C 0.430 175.100 174.700 -0.050 0.000 1.053 448 T CA -0.440 61.652 62.100 -0.014 0.000 0.964 448 T CB -0.476 68.424 68.868 0.053 0.000 1.005 448 T HN 0.414 nan 8.240 nan 0.000 0.532 449 I N 1.783 122.236 120.570 -0.195 0.000 2.359 449 I HA 0.366 3.656 4.170 -1.467 0.000 0.294 449 I C 1.345 177.341 176.117 -0.202 0.000 0.987 449 I CA -0.625 60.470 61.300 -0.343 0.000 1.225 449 I CB 2.093 39.845 38.000 -0.414 0.000 1.366 449 I HN 0.165 nan 8.210 nan 0.000 0.466 450 E N 5.142 125.226 120.200 -0.193 0.000 2.024 450 E HA 0.037 3.507 4.350 -1.467 0.000 0.190 450 E C -0.100 176.451 176.600 -0.081 0.000 0.974 450 E CA 0.999 57.331 56.400 -0.113 0.000 0.810 450 E CB 0.412 30.053 29.700 -0.097 0.000 0.775 450 E HN 0.714 nan 8.360 nan 0.000 0.453 451 N N -1.796 116.859 118.700 -0.075 0.000 2.647 451 N HA 0.462 4.322 4.740 -1.467 0.000 0.266 451 N C -1.605 173.927 175.510 0.036 0.000 1.373 451 N CA -0.622 52.407 53.050 -0.036 0.000 0.807 451 N CB 2.116 40.576 38.487 -0.045 0.000 1.513 451 N HN 0.171 nan 8.380 nan 0.000 0.505 452 F N -1.602 118.277 119.950 -0.119 0.000 2.703 452 F HA 0.570 4.226 4.527 -1.453 0.000 0.308 452 F C -1.736 174.059 175.800 -0.007 0.000 1.126 452 F CA -0.831 57.085 58.000 -0.140 0.000 0.959 452 F CB 1.279 40.125 39.000 -0.257 0.000 1.297 452 F HN 0.512 nan 8.300 nan 0.000 0.441 453 H N 0.225 119.235 119.070 -0.101 0.000 3.016 453 H HA 0.635 4.313 4.556 -1.463 0.000 0.362 453 H C -1.930 173.364 175.328 -0.057 0.000 1.233 453 H CA -1.122 54.804 56.048 -0.204 0.000 1.124 453 H CB 1.263 30.917 29.762 -0.180 0.000 1.850 453 H HN 0.714 nan 8.280 nan 0.000 0.549 454 V N 2.760 122.630 119.914 -0.074 0.000 2.439 454 V HA -0.014 3.226 4.120 -1.467 0.000 0.271 454 V C 1.393 177.424 176.094 -0.105 0.000 1.040 454 V CA -0.198 62.020 62.300 -0.138 0.000 1.002 454 V CB 0.744 32.508 31.823 -0.099 0.000 1.000 454 V HN 0.658 nan 8.190 nan 0.000 0.477 455 V N 3.751 123.516 119.914 -0.248 0.000 2.591 455 V HA 0.071 3.311 4.120 -1.467 0.000 0.249 455 V C 0.821 176.782 176.094 -0.222 0.000 1.053 455 V CA 1.290 63.443 62.300 -0.244 0.000 1.068 455 V CB -0.179 31.371 31.823 -0.455 0.000 0.689 455 V HN 0.979 nan 8.190 nan 0.000 0.462 456 E N -1.222 118.858 120.200 -0.199 0.000 2.378 456 E HA 0.261 3.732 4.350 -1.467 0.000 0.283 456 E C -1.391 175.171 176.600 -0.063 0.000 0.979 456 E CA -0.414 55.931 56.400 -0.092 0.000 0.795 456 E CB 1.950 31.624 29.700 -0.043 0.000 1.221 456 E HN 0.135 nan 8.360 nan 0.000 0.428 457 T N 4.763 119.311 114.554 -0.010 0.000 2.733 457 T HA 0.272 3.742 4.350 -1.467 0.000 0.294 457 T C 1.170 175.888 174.700 0.029 0.000 0.956 457 T CA -0.279 61.830 62.100 0.014 0.000 0.987 457 T CB 0.561 69.452 68.868 0.039 0.000 0.920 457 T HN 0.421 nan 8.240 nan 0.000 0.470 458 L N 1.887 123.106 121.223 -0.006 0.000 2.162 458 L HA 0.421 3.881 4.340 -1.467 0.000 0.205 458 L C 1.268 178.158 176.870 0.033 0.000 1.086 458 L CA 0.385 55.196 54.840 -0.048 0.000 0.778 458 L CB -0.132 41.722 42.059 -0.341 0.000 0.928 458 L HN 0.684 nan 8.230 nan 0.000 0.446 459 A N -1.580 121.281 122.820 0.068 0.000 2.564 459 A HA 0.303 3.743 4.320 -1.467 0.000 0.291 459 A C -0.450 177.221 177.584 0.144 0.000 1.102 459 A CA -0.530 51.586 52.037 0.132 0.000 0.660 459 A CB 0.421 19.540 19.000 0.198 0.000 1.283 459 A HN -0.052 nan 8.150 nan 0.000 0.430 460 D N 0.909 121.390 120.400 0.135 0.000 2.158 460 D HA -0.154 3.606 4.640 -1.467 0.000 0.197 460 D C 1.127 177.530 176.300 0.172 0.000 0.995 460 D CA 2.109 56.202 54.000 0.154 0.000 0.846 460 D CB -0.006 40.861 40.800 0.112 0.000 0.941 460 D HN 0.641 nan 8.370 nan 0.000 0.456 461 N N -0.082 118.660 118.700 0.069 0.000 2.230 461 N HA 0.171 4.031 4.740 -1.467 0.000 0.202 461 N C -0.573 174.974 175.510 0.061 0.000 1.119 461 N CA -0.167 52.794 53.050 -0.147 0.000 0.851 461 N CB 0.714 39.083 38.487 -0.197 0.000 0.990 461 N HN -0.048 nan 8.380 nan 0.000 0.497 462 A N 0.957 123.933 122.820 0.259 0.000 2.402 462 A HA 0.666 4.106 4.320 -1.467 0.000 0.291 462 A C -0.542 177.127 177.584 0.142 0.000 1.051 462 A CA -0.889 51.271 52.037 0.205 0.000 0.716 462 A CB 0.777 19.795 19.000 0.030 0.000 1.223 462 A HN 0.358 nan 8.150 nan 0.000 0.425 463 I N -0.825 119.816 120.570 0.119 0.000 3.042 463 I HA 0.771 4.061 4.170 -1.467 0.000 0.310 463 I C -1.043 174.953 176.117 -0.201 0.000 1.117 463 I CA -1.358 59.911 61.300 -0.052 0.000 1.003 463 I CB 2.186 40.127 38.000 -0.098 0.000 1.228 463 I HN 0.427 nan 8.210 nan 0.000 0.443 464 I N 3.773 124.189 120.570 -0.257 0.000 2.378 464 I HA 0.470 3.761 4.170 -1.467 0.000 0.291 464 I C -0.696 175.162 176.117 -0.431 0.000 0.992 464 I CA -0.478 60.603 61.300 -0.366 0.000 1.154 464 I CB 1.889 39.699 38.000 -0.318 0.000 1.315 464 I HN 0.408 nan 8.210 nan 0.000 0.448 465 I N 6.183 126.377 120.570 -0.627 0.000 2.404 465 I HA 0.276 3.566 4.170 -1.467 0.000 0.293 465 I C -0.987 174.815 176.117 -0.526 0.000 0.992 465 I CA -0.844 60.066 61.300 -0.650 0.000 1.149 465 I CB 1.785 39.210 38.000 -0.958 0.000 1.315 465 I HN 0.451 nan 8.210 nan 0.000 0.446 466 Y N 7.023 127.005 120.300 -0.531 0.000 2.330 466 Y HA 0.477 4.150 4.550 -1.462 0.000 0.336 466 Y C -0.498 175.286 175.900 -0.194 0.000 1.036 466 Y CA -0.356 57.530 58.100 -0.356 0.000 1.125 466 Y CB 1.001 39.221 38.460 -0.400 0.000 1.194 466 Y HN 0.581 nan 8.280 nan 0.000 0.469 467 Q N 3.413 122.752 119.800 -0.769 0.000 2.379 467 Q HA 0.604 4.065 4.340 -1.467 0.000 0.278 467 Q C -1.678 173.936 176.000 -0.643 0.000 1.068 467 Q CA -1.027 54.444 55.803 -0.554 0.000 0.816 467 Q CB 2.206 30.779 28.738 -0.275 0.000 1.387 467 Q HN 0.672 nan 8.270 nan 0.000 0.413 468 T N -0.871 113.420 114.554 -0.439 0.000 2.855 468 T HA 0.485 3.955 4.350 -1.467 0.000 0.281 468 T C -0.385 174.121 174.700 -0.323 0.000 1.007 468 T CA -0.674 61.261 62.100 -0.275 0.000 1.009 468 T CB 1.200 69.991 68.868 -0.128 0.000 0.983 468 T HN 0.554 nan 8.240 nan 0.000 0.455 469 H N 1.152 120.129 119.070 -0.154 0.000 2.502 469 H HA 0.390 4.064 4.556 -1.469 0.000 0.338 469 H C 0.295 175.529 175.328 -0.156 0.000 1.155 469 H CA -0.740 55.214 56.048 -0.158 0.000 1.237 469 H CB 1.530 31.184 29.762 -0.179 0.000 1.534 469 H HN 0.571 nan 8.280 nan 0.000 0.523 470 K N 1.382 121.760 120.400 -0.036 0.000 2.276 470 K HA 0.089 3.529 4.320 -1.467 0.000 0.259 470 K C 0.379 176.908 176.600 -0.117 0.000 1.001 470 K CA -0.160 56.086 56.287 -0.070 0.000 0.927 470 K CB 0.798 33.263 32.500 -0.060 0.000 0.969 470 K HN 0.338 nan 8.250 nan 0.000 0.490 471 R N 2.032 122.445 120.500 -0.145 0.000 2.853 471 R HA -0.031 3.429 4.340 -1.467 0.000 0.238 471 R C 1.245 177.422 176.300 -0.206 0.000 1.538 471 R CA -0.226 55.734 56.100 -0.234 0.000 1.166 471 R CB -0.415 29.779 30.300 -0.177 0.000 1.201 471 R HN 0.480 nan 8.270 nan 0.000 0.606 472 V N -0.582 119.184 119.914 -0.247 0.000 2.667 472 V HA -0.041 3.199 4.120 -1.467 0.000 0.252 472 V C 0.593 176.738 176.094 0.084 0.000 1.065 472 V CA 0.493 62.749 62.300 -0.073 0.000 1.083 472 V CB -0.811 30.999 31.823 -0.021 0.000 0.692 472 V HN 0.619 nan 8.190 nan 0.000 0.468 473 W N -0.912 120.364 121.300 -0.040 0.000 2.820 473 W HA 0.812 4.586 4.660 -1.477 0.000 0.350 473 W C -3.150 173.357 176.519 -0.020 0.000 1.116 473 W CA -3.157 54.167 57.345 -0.035 0.000 1.146 473 W CB 0.071 29.500 29.460 -0.052 0.000 1.433 473 W HN -0.287 nan 8.180 nan 0.000 0.561 474 P HA 0.423 nan 4.420 nan 0.000 0.273 474 P C -0.461 176.922 177.300 0.138 0.000 1.319 474 P CA 0.550 63.706 63.100 0.093 0.000 0.885 474 P CB 0.512 32.278 31.700 0.111 0.000 1.015 475 A N 2.076 124.869 122.820 -0.045 0.000 2.410 475 A HA 0.519 3.959 4.320 -1.467 0.000 0.300 475 A C -0.665 176.846 177.584 -0.121 0.000 1.077 475 A CA -0.641 51.393 52.037 -0.004 0.000 0.610 475 A CB 0.026 19.128 19.000 0.170 0.000 1.371 475 A HN 0.190 nan 8.150 nan 0.000 0.510 476 S N 1.205 116.874 115.700 -0.052 0.000 2.552 476 S HA 0.206 3.796 4.470 -1.467 0.000 0.289 476 S C 0.309 174.801 174.600 -0.179 0.000 1.304 476 S CA -0.132 58.026 58.200 -0.070 0.000 1.063 476 S CB 0.192 63.392 63.200 -0.000 0.000 0.848 476 S HN 0.562 nan 8.310 nan 0.000 0.499 477 Q N 2.053 121.762 119.800 -0.150 0.000 2.310 477 Q HA -0.035 3.425 4.340 -1.467 0.000 0.315 477 Q C 0.072 176.001 176.000 -0.119 0.000 1.081 477 Q CA 0.497 56.204 55.803 -0.159 0.000 0.981 477 Q CB 0.355 29.045 28.738 -0.079 0.000 1.184 477 Q HN 0.414 nan 8.270 nan 0.000 0.389 478 R N 2.440 122.855 120.500 -0.142 0.000 2.486 478 R HA 0.273 3.733 4.340 -1.467 0.000 0.286 478 R C -0.330 175.986 176.300 0.027 0.000 0.999 478 R CA -0.601 55.474 56.100 -0.042 0.000 0.993 478 R CB 0.611 30.878 30.300 -0.055 0.000 1.084 478 R HN 0.670 nan 8.270 nan 0.000 0.487 479 D N -0.523 119.907 120.400 0.050 0.000 2.449 479 D HA 0.566 4.326 4.640 -1.467 0.000 0.250 479 D C -0.595 175.735 176.300 0.050 0.000 1.050 479 D CA -1.018 52.985 54.000 0.005 0.000 1.024 479 D CB 1.361 42.164 40.800 0.005 0.000 1.218 479 D HN 0.202 nan 8.370 nan 0.000 0.566 480 V N -0.636 119.264 119.914 -0.023 0.000 3.077 480 V HA 0.568 3.809 4.120 -1.467 0.000 0.299 480 V C -2.292 173.872 176.094 0.116 0.000 1.276 480 V CA -0.868 61.493 62.300 0.100 0.000 0.993 480 V CB 1.875 33.781 31.823 0.137 0.000 1.076 480 V HN 0.676 nan 8.190 nan 0.000 0.434 481 L N 8.022 129.371 121.223 0.210 0.000 2.406 481 L HA 0.871 4.331 4.340 -1.467 0.000 0.270 481 L C -1.331 175.628 176.870 0.148 0.000 0.982 481 L CA -0.112 54.825 54.840 0.161 0.000 0.843 481 L CB 1.499 43.687 42.059 0.214 0.000 1.225 481 L HN 0.827 nan 8.230 nan 0.000 0.412 482 Y N 2.922 123.157 120.300 -0.107 0.000 2.562 482 Y HA 0.636 4.327 4.550 -1.431 0.000 0.345 482 Y C -1.588 174.120 175.900 -0.320 0.000 1.045 482 Y CA -1.560 56.428 58.100 -0.187 0.000 1.028 482 Y CB 1.233 39.611 38.460 -0.137 0.000 1.297 482 Y HN 0.582 nan 8.280 nan 0.000 0.463 483 L N 2.857 123.822 121.223 -0.430 0.000 2.305 483 L HA 0.547 4.007 4.340 -1.467 0.000 0.281 483 L C -0.277 176.384 176.870 -0.348 0.000 1.085 483 L CA -0.237 54.242 54.840 -0.602 0.000 0.813 483 L CB 1.167 42.615 42.059 -1.018 0.000 1.157 483 L HN 0.840 nan 8.230 nan 0.000 0.436 484 S N 4.468 120.087 115.700 -0.135 0.000 2.596 484 S HA 0.550 4.141 4.470 -1.467 0.000 0.318 484 S C -1.079 173.752 174.600 0.385 0.000 1.097 484 S CA -0.529 57.774 58.200 0.172 0.000 1.080 484 S CB 1.389 64.678 63.200 0.147 0.000 0.991 484 S HN 0.512 nan 8.310 nan 0.000 0.471 485 V N 6.796 126.918 119.914 0.347 0.000 2.735 485 V HA 0.700 3.941 4.120 -1.467 0.000 0.310 485 V C -0.869 175.273 176.094 0.080 0.000 1.061 485 V CA -0.949 61.491 62.300 0.235 0.000 0.913 485 V CB 1.861 33.805 31.823 0.202 0.000 1.005 485 V HN 0.906 nan 8.190 nan 0.000 0.428 486 I N 6.936 127.339 120.570 -0.279 0.000 2.406 486 I HA 0.688 3.978 4.170 -1.467 0.000 0.290 486 I C -0.715 175.341 176.117 -0.101 0.000 0.999 486 I CA -0.520 60.645 61.300 -0.224 0.000 1.124 486 I CB 0.727 38.410 38.000 -0.527 0.000 1.289 486 I HN 0.618 nan 8.210 nan 0.000 0.441 487 R N 6.166 126.649 120.500 -0.029 0.000 2.686 487 R HA 0.411 3.871 4.340 -1.467 0.000 0.283 487 R C -1.327 174.710 176.300 -0.439 0.000 0.978 487 R CA -0.981 55.018 56.100 -0.169 0.000 0.897 487 R CB 2.404 32.657 30.300 -0.080 0.000 1.192 487 R HN 0.575 nan 8.270 nan 0.000 0.457 488 K N 2.583 122.522 120.400 -0.769 0.000 2.213 488 K HA 0.397 3.837 4.320 -1.467 0.000 0.270 488 K C -0.798 175.464 176.600 -0.564 0.000 1.002 488 K CA -0.608 54.991 56.287 -1.147 0.000 0.868 488 K CB 0.793 32.352 32.500 -1.568 0.000 1.093 488 K HN 0.320 nan 8.250 nan 0.000 0.454 489 I N 7.599 127.909 120.570 -0.434 0.000 2.339 489 I HA 0.296 3.586 4.170 -1.467 0.000 0.290 489 I C -1.856 174.142 176.117 -0.200 0.000 0.994 489 I CA -2.379 58.779 61.300 -0.237 0.000 1.191 489 I CB 1.309 39.222 38.000 -0.144 0.000 1.343 489 I HN 0.631 nan 8.210 nan 0.000 0.458 498 E N 0.817 121.050 120.200 0.054 0.000 2.413 498 E HA 0.381 3.851 4.350 -1.467 0.000 0.263 498 E C -0.654 175.967 176.600 0.035 0.000 1.015 498 E CA -0.167 56.234 56.400 0.001 0.000 0.916 498 E CB 0.338 30.017 29.700 -0.036 0.000 0.947 498 E HN 0.300 nan 8.360 nan 0.000 0.440 499 T N 2.895 117.421 114.554 -0.046 0.000 2.799 499 T HA 0.207 3.677 4.350 -1.467 0.000 0.286 499 T C -0.890 173.748 174.700 -0.103 0.000 0.973 499 T CA -0.512 61.594 62.100 0.010 0.000 1.035 499 T CB 0.226 69.093 68.868 -0.002 0.000 0.932 499 T HN 0.368 nan 8.240 nan 0.000 0.469 500 W N 2.916 124.225 121.300 0.014 0.000 2.438 500 W HA 0.722 4.495 4.660 -1.478 0.000 0.324 500 W C -0.017 176.519 176.519 0.027 0.000 1.119 500 W CA -0.737 56.613 57.345 0.008 0.000 1.221 500 W CB 0.742 30.217 29.460 0.025 0.000 1.253 500 W HN 0.460 nan 8.180 nan 0.000 0.555 501 I N 2.675 123.379 120.570 0.225 0.000 2.656 501 I HA 0.531 3.821 4.170 -1.467 0.000 0.292 501 I C -1.564 174.676 176.117 0.206 0.000 1.144 501 I CA -0.971 60.427 61.300 0.163 0.000 1.038 501 I CB 1.553 39.603 38.000 0.083 0.000 1.244 501 I HN 0.048 nan 8.210 nan 0.000 0.420 502 V N 6.574 126.629 119.914 0.236 0.000 2.409 502 V HA 0.394 3.634 4.120 -1.467 0.000 0.291 502 V C -0.597 175.674 176.094 0.295 0.000 1.020 502 V CA -0.488 62.018 62.300 0.344 0.000 0.848 502 V CB 1.346 33.540 31.823 0.620 0.000 0.990 502 V HN 0.775 nan 8.190 nan 0.000 0.430 503 C N 4.781 124.265 119.300 0.306 0.000 2.298 503 C HA 0.545 4.125 4.460 -1.467 0.000 0.323 503 C C 0.083 175.289 174.990 0.359 0.000 1.284 503 C CA -0.878 58.336 59.018 0.325 0.000 1.577 503 C CB 0.331 28.334 27.740 0.437 0.000 2.249 503 C HN 0.830 nan 8.230 nan 0.000 0.497 504 N N 3.433 122.317 118.700 0.307 0.000 2.443 504 N HA 0.661 4.521 4.740 -1.467 0.000 0.269 504 N C -0.941 174.700 175.510 0.219 0.000 0.985 504 N CA -0.252 52.916 53.050 0.196 0.000 0.921 504 N CB 1.157 39.651 38.487 0.012 0.000 1.195 504 N HN 0.661 nan 8.380 nan 0.000 0.492 505 F N -1.371 118.676 119.950 0.162 0.000 2.581 505 F HA 0.583 4.217 4.527 -1.488 0.000 0.311 505 F C 0.098 175.974 175.800 0.128 0.000 1.113 505 F CA -1.127 56.941 58.000 0.114 0.000 0.935 505 F CB 0.769 39.837 39.000 0.113 0.000 1.232 505 F HN 0.017 nan 8.300 nan 0.000 0.445 506 S N 2.034 117.907 115.700 0.289 0.000 2.552 506 S HA 0.496 4.086 4.470 -1.467 0.000 0.289 506 S C -0.043 174.685 174.600 0.213 0.000 1.304 506 S CA -0.155 58.173 58.200 0.213 0.000 1.063 506 S CB 0.725 64.035 63.200 0.183 0.000 0.848 506 S HN 0.957 nan 8.310 nan 0.000 0.499 507 V N 0.167 120.150 119.914 0.114 0.000 3.130 507 V HA 0.672 3.912 4.120 -1.467 0.000 0.310 507 V C -1.051 175.141 176.094 0.164 0.000 1.158 507 V CA -1.264 61.110 62.300 0.124 0.000 1.029 507 V CB 2.032 33.774 31.823 -0.135 0.000 1.057 507 V HN 0.586 nan 8.190 nan 0.000 0.436 508 D N 1.170 121.706 120.400 0.226 0.000 2.253 508 D HA 0.523 4.283 4.640 -1.467 0.000 0.249 508 D C -0.793 175.667 176.300 0.266 0.000 1.049 508 D CA 0.145 54.269 54.000 0.206 0.000 0.929 508 D CB 1.096 41.997 40.800 0.168 0.000 1.176 508 D HN 0.834 nan 8.370 nan 0.000 0.437 509 H N 0.851 119.981 119.070 0.100 0.000 2.954 509 H HA 0.077 3.753 4.556 -1.466 0.000 0.361 509 H C -0.175 175.184 175.328 0.052 0.000 1.122 509 H CA -0.456 55.644 56.048 0.087 0.000 1.217 509 H CB 1.838 31.633 29.762 0.056 0.000 1.776 509 H HN 0.186 nan 8.280 nan 0.000 0.533 510 D N 2.001 122.296 120.400 -0.174 0.000 2.221 510 D HA -0.108 3.652 4.640 -1.467 0.000 0.204 510 D C 1.317 177.643 176.300 0.044 0.000 0.982 510 D CA 1.223 55.183 54.000 -0.068 0.000 0.857 510 D CB 0.290 41.015 40.800 -0.124 0.000 0.934 510 D HN 0.324 nan 8.370 nan 0.000 0.475 511 S N -0.567 115.269 115.700 0.226 0.000 2.528 511 S HA 0.220 3.810 4.470 -1.467 0.000 0.219 511 S C 1.014 175.668 174.600 0.090 0.000 0.985 511 S CA 0.123 58.444 58.200 0.202 0.000 0.914 511 S CB 0.607 63.973 63.200 0.277 0.000 0.776 511 S HN 0.283 nan 8.310 nan 0.000 0.526 512 A N 3.137 126.015 122.820 0.097 0.000 2.842 512 A HA 0.555 3.995 4.320 -1.467 0.000 0.339 512 A C -2.680 174.905 177.584 0.002 0.000 1.177 512 A CA -1.486 50.519 52.037 -0.052 0.000 0.797 512 A CB 0.453 19.387 19.000 -0.110 0.000 1.094 512 A HN 0.127 nan 8.150 nan 0.000 0.474 513 P HA 0.374 nan 4.420 nan 0.000 0.276 513 P C 0.220 177.536 177.300 0.027 0.000 1.261 513 P CA -0.390 62.722 63.100 0.020 0.000 0.800 513 P CB 0.807 32.513 31.700 0.010 0.000 1.066 514 L N 0.940 122.194 121.223 0.052 0.000 2.472 514 L HA 0.083 3.543 4.340 -1.467 0.000 0.273 514 L C 1.030 177.929 176.870 0.048 0.000 1.254 514 L CA 0.452 55.332 54.840 0.066 0.000 0.823 514 L CB -0.510 41.590 42.059 0.068 0.000 1.096 514 L HN 0.655 nan 8.230 nan 0.000 0.521 515 N N -1.826 116.910 118.700 0.060 0.000 2.927 515 N HA 0.161 4.021 4.740 -1.467 0.000 0.248 515 N C -0.326 175.215 175.510 0.051 0.000 1.443 515 N CA -0.871 52.207 53.050 0.046 0.000 0.870 515 N CB 0.369 38.880 38.487 0.040 0.000 1.444 515 N HN 0.469 nan 8.380 nan 0.000 0.519 516 N N 0.116 118.840 118.700 0.039 0.000 2.446 516 N HA -0.088 3.773 4.740 -1.467 0.000 0.179 516 N C 0.855 176.388 175.510 0.038 0.000 1.054 516 N CA 0.534 53.606 53.050 0.037 0.000 0.905 516 N CB 0.034 38.538 38.487 0.027 0.000 0.973 516 N HN 0.712 nan 8.380 nan 0.000 0.448 517 R N 0.010 120.535 120.500 0.041 0.000 2.062 517 R HA 0.210 3.670 4.340 -1.467 0.000 0.226 517 R C 0.484 176.809 176.300 0.041 0.000 1.125 517 R CA 0.637 56.760 56.100 0.038 0.000 0.966 517 R CB -0.327 29.998 30.300 0.042 0.000 0.861 517 R HN 0.038 nan 8.270 nan 0.000 0.433 518 C N 1.088 120.424 119.300 0.060 0.000 2.493 518 C HA 0.555 4.135 4.460 -1.467 0.000 0.326 518 C C -0.007 175.025 174.990 0.070 0.000 1.200 518 C CA -1.039 58.015 59.018 0.061 0.000 1.739 518 C CB 2.140 29.933 27.740 0.089 0.000 2.300 518 C HN 0.205 nan 8.230 nan 0.000 0.500 519 V N 3.135 123.085 119.914 0.061 0.000 2.498 519 V HA 0.308 3.548 4.120 -1.467 0.000 0.279 519 V C 0.358 176.505 176.094 0.089 0.000 1.048 519 V CA -0.158 62.190 62.300 0.081 0.000 0.967 519 V CB 0.872 32.751 31.823 0.094 0.000 0.988 519 V HN 0.780 nan 8.190 nan 0.000 0.473 520 R N 4.645 125.206 120.500 0.102 0.000 2.210 520 R HA 0.558 4.018 4.340 -1.467 0.000 0.338 520 R C 0.073 176.436 176.300 0.105 0.000 1.062 520 R CA 0.168 56.335 56.100 0.112 0.000 0.902 520 R CB 0.363 30.738 30.300 0.124 0.000 1.050 520 R HN 0.860 nan 8.270 nan 0.000 0.461 521 A N 4.294 127.172 122.820 0.096 0.000 2.351 521 A HA 0.444 3.884 4.320 -1.467 0.000 0.257 521 A C -0.577 177.060 177.584 0.089 0.000 1.087 521 A CA -0.365 51.724 52.037 0.087 0.000 0.798 521 A CB 0.446 19.482 19.000 0.059 0.000 1.033 521 A HN 0.598 nan 8.150 nan 0.000 0.488 522 K N 1.286 121.735 120.400 0.081 0.000 2.292 522 K HA 0.565 4.005 4.320 -1.467 0.000 0.257 522 K C -0.725 175.919 176.600 0.072 0.000 0.940 522 K CA -0.146 56.194 56.287 0.088 0.000 0.811 522 K CB 1.558 34.112 32.500 0.090 0.000 1.120 522 K HN 0.745 nan 8.250 nan 0.000 0.428 523 I N -0.700 119.915 120.570 0.075 0.000 2.689 523 I HA 0.570 3.860 4.170 -1.467 0.000 0.299 523 I C -0.799 175.381 176.117 0.106 0.000 1.059 523 I CA -0.791 60.540 61.300 0.052 0.000 1.055 523 I CB 2.357 40.335 38.000 -0.036 0.000 1.243 523 I HN 0.300 nan 8.210 nan 0.000 0.425 524 N N 4.782 123.543 118.700 0.102 0.000 2.576 524 N HA 0.554 4.414 4.740 -1.467 0.000 0.269 524 N C -1.966 173.613 175.510 0.116 0.000 1.058 524 N CA -0.344 52.806 53.050 0.167 0.000 0.860 524 N CB 1.792 40.365 38.487 0.144 0.000 1.249 524 N HN 0.591 nan 8.380 nan 0.000 0.525 525 V N 1.305 121.273 119.914 0.090 0.000 2.769 525 V HA 0.987 4.227 4.120 -1.467 0.000 0.312 525 V C -0.419 175.606 176.094 -0.115 0.000 1.061 525 V CA -0.786 61.477 62.300 -0.061 0.000 0.931 525 V CB 1.570 33.380 31.823 -0.021 0.000 1.010 525 V HN 0.825 nan 8.190 nan 0.000 0.433 526 A N 4.174 126.780 122.820 -0.357 0.000 2.520 526 A HA 0.889 4.329 4.320 -1.467 0.000 0.298 526 A C -1.148 176.247 177.584 -0.314 0.000 1.051 526 A CA -0.601 51.211 52.037 -0.374 0.000 0.690 526 A CB 1.788 20.251 19.000 -0.895 0.000 1.281 526 A HN 0.954 nan 8.150 nan 0.000 0.402 527 M N 3.432 122.917 119.600 -0.191 0.000 2.078 527 M HA 0.657 4.257 4.480 -1.467 0.000 0.320 527 M C -1.871 174.397 176.300 -0.052 0.000 0.969 527 M CA -0.189 54.991 55.300 -0.201 0.000 0.929 527 M CB 0.092 32.259 32.600 -0.722 0.000 1.504 527 M HN 0.468 nan 8.290 nan 0.000 0.419 528 I N 4.855 125.417 120.570 -0.013 0.000 2.362 528 I HA 0.499 3.789 4.170 -1.467 0.000 0.289 528 I C -1.048 175.112 176.117 0.072 0.000 0.994 528 I CA -0.625 60.697 61.300 0.037 0.000 1.158 528 I CB 1.308 39.315 38.000 0.013 0.000 1.315 528 I HN 0.650 nan 8.210 nan 0.000 0.451 529 C N 4.828 124.203 119.300 0.124 0.000 2.498 529 C HA 0.521 4.102 4.460 -1.467 0.000 0.316 529 C C -0.288 174.795 174.990 0.154 0.000 1.209 529 C CA -0.702 58.394 59.018 0.129 0.000 1.518 529 C CB 1.639 29.470 27.740 0.151 0.000 2.147 529 C HN 0.683 nan 8.230 nan 0.000 0.483 530 Q N 0.927 120.795 119.800 0.114 0.000 2.353 530 Q HA 0.525 3.985 4.340 -1.467 0.000 0.268 530 Q C -0.828 175.241 176.000 0.113 0.000 1.045 530 Q CA -0.230 55.644 55.803 0.118 0.000 0.811 530 Q CB 2.289 31.072 28.738 0.076 0.000 1.305 530 Q HN 0.698 nan 8.270 nan 0.000 0.447 531 T N 3.001 117.645 114.554 0.150 0.000 2.767 531 T HA 0.423 3.893 4.350 -1.467 0.000 0.288 531 T C -0.237 174.542 174.700 0.132 0.000 0.963 531 T CA -0.502 61.688 62.100 0.151 0.000 1.019 531 T CB 0.333 69.348 68.868 0.245 0.000 0.923 531 T HN 0.274 nan 8.240 nan 0.000 0.468 532 L N 3.697 124.978 121.223 0.096 0.000 2.295 532 L HA 0.630 4.090 4.340 -1.467 0.000 0.285 532 L C -0.447 176.481 176.870 0.097 0.000 1.035 532 L CA -1.028 53.858 54.840 0.078 0.000 0.806 532 L CB 1.498 43.585 42.059 0.047 0.000 1.214 532 L HN 0.332 nan 8.230 nan 0.000 0.426 533 V N 1.777 121.747 119.914 0.093 0.000 2.448 533 V HA 0.333 3.573 4.120 -1.467 0.000 0.295 533 V C 0.017 176.146 176.094 0.058 0.000 1.025 533 V CA -0.431 61.931 62.300 0.104 0.000 0.859 533 V CB 1.826 33.724 31.823 0.125 0.000 0.988 533 V HN 0.792 nan 8.190 nan 0.000 0.431 534 S N 6.251 121.982 115.700 0.053 0.000 2.328 534 S HA 0.382 3.972 4.470 -1.467 0.000 0.204 534 S C -2.386 172.234 174.600 0.034 0.000 1.475 534 S CA -0.930 57.290 58.200 0.033 0.000 1.148 534 S CB 0.701 63.915 63.200 0.024 0.000 1.077 534 S HN 0.658 nan 8.310 nan 0.000 0.479 535 P HA 0.317 nan 4.420 nan 0.000 0.272 535 P C -2.742 174.570 177.300 0.021 0.000 1.223 535 P CA -1.210 61.909 63.100 0.032 0.000 0.784 535 P CB -0.415 31.299 31.700 0.023 0.000 0.923 536 P HA 0.180 nan 4.420 nan 0.000 0.278 536 P C 0.154 177.460 177.300 0.009 0.000 1.266 536 P CA -0.285 62.823 63.100 0.013 0.000 0.807 536 P CB 0.500 32.208 31.700 0.012 0.000 1.094 537 E N 0.117 120.321 120.200 0.006 0.000 3.466 537 E HA 0.448 3.919 4.350 -1.467 0.000 0.265 537 E C 0.649 177.251 176.600 0.004 0.000 1.291 537 E CA -0.397 56.006 56.400 0.004 0.000 1.226 537 E CB -0.823 28.878 29.700 0.003 0.000 1.404 537 E HN 0.670 nan 8.360 nan 0.000 0.697 538 G N 0.938 109.740 108.800 0.003 0.000 2.692 538 G HA2 -0.290 2.791 3.960 -1.467 0.000 0.248 538 G HA3 -0.290 2.791 3.960 -1.467 0.000 0.248 538 G C 0.022 174.925 174.900 0.004 0.000 1.340 538 G CA 0.108 45.210 45.100 0.003 0.000 0.896 538 G HN 0.686 nan 8.290 nan 0.000 0.570 539 N N 0.929 119.631 118.700 0.004 0.000 2.484 539 N HA 0.080 3.940 4.740 -1.467 0.000 0.245 539 N C -0.031 175.482 175.510 0.006 0.000 1.184 539 N CA 0.233 53.285 53.050 0.004 0.000 0.884 539 N CB 0.620 39.109 38.487 0.004 0.000 1.182 539 N HN 0.510 nan 8.380 nan 0.000 0.493 540 Q N 1.414 121.218 119.800 0.007 0.000 2.314 540 Q HA 0.215 3.675 4.340 -1.467 0.000 0.259 540 Q C 0.060 176.068 176.000 0.013 0.000 0.951 540 Q CA -0.145 55.663 55.803 0.009 0.000 0.909 540 Q CB 1.772 30.515 28.738 0.007 0.000 1.236 540 Q HN 0.412 nan 8.270 nan 0.000 0.444 541 E N 1.487 121.697 120.200 0.016 0.000 2.409 541 E HA 0.124 3.594 4.350 -1.467 0.000 0.257 541 E C -0.170 176.449 176.600 0.031 0.000 1.150 541 E CA -0.505 55.909 56.400 0.024 0.000 0.942 541 E CB 0.542 30.257 29.700 0.025 0.000 0.979 541 E HN 0.337 nan 8.360 nan 0.000 0.447 542 I N 1.908 122.508 120.570 0.049 0.000 2.618 542 I HA -0.055 3.235 4.170 -1.467 0.000 0.284 542 I C 0.658 176.806 176.117 0.052 0.000 1.146 542 I CA 0.767 62.106 61.300 0.066 0.000 1.425 542 I CB 0.265 38.337 38.000 0.120 0.000 1.383 542 I HN 0.489 nan 8.210 nan 0.000 0.562 543 S N 5.635 121.354 115.700 0.032 0.000 2.751 543 S HA 0.568 4.159 4.470 -1.467 0.000 0.310 543 S C 0.865 175.459 174.600 -0.010 0.000 1.128 543 S CA -0.899 57.304 58.200 0.005 0.000 0.931 543 S CB 1.370 64.567 63.200 -0.005 0.000 1.177 543 S HN 0.537 nan 8.310 nan 0.000 0.530 544 R N 0.062 120.538 120.500 -0.040 0.000 2.241 544 R HA -0.042 3.418 4.340 -1.467 0.000 0.224 544 R C 0.665 176.938 176.300 -0.046 0.000 1.101 544 R CA 1.376 57.438 56.100 -0.063 0.000 0.995 544 R CB -0.566 29.683 30.300 -0.086 0.000 0.870 544 R HN 0.659 nan 8.270 nan 0.000 0.463 545 D N 0.229 120.612 120.400 -0.029 0.000 2.263 545 D HA -0.107 3.653 4.640 -1.467 0.000 0.208 545 D C 0.708 177.003 176.300 -0.008 0.000 0.971 545 D CA 1.077 55.065 54.000 -0.021 0.000 0.867 545 D CB -0.052 40.740 40.800 -0.014 0.000 0.929 545 D HN 0.321 nan 8.370 nan 0.000 0.492 546 N N -0.335 118.368 118.700 0.006 0.000 2.280 546 N HA 0.154 4.014 4.740 -1.467 0.000 0.192 546 N C 0.056 175.591 175.510 0.041 0.000 1.109 546 N CA -0.008 53.058 53.050 0.027 0.000 0.855 546 N CB 0.505 39.019 38.487 0.045 0.000 0.974 546 N HN 0.311 nan 8.380 nan 0.000 0.482 547 I N -2.344 118.238 120.570 0.019 0.000 2.646 547 I HA 0.667 3.957 4.170 -1.467 0.000 0.299 547 I C -1.386 174.726 176.117 -0.008 0.000 1.036 547 I CA -1.371 59.944 61.300 0.024 0.000 1.074 547 I CB 2.040 40.035 38.000 -0.008 0.000 1.258 547 I HN -0.245 nan 8.210 nan 0.000 0.430 548 L N 6.014 127.240 121.223 0.005 0.000 2.493 548 L HA 0.541 4.001 4.340 -1.467 0.000 0.265 548 L C -1.458 175.409 176.870 -0.006 0.000 0.954 548 L CA -0.129 54.701 54.840 -0.017 0.000 0.844 548 L CB 1.720 43.775 42.059 -0.007 0.000 1.302 548 L HN 0.985 nan 8.230 nan 0.000 0.405 549 C N 4.928 124.207 119.300 -0.035 0.000 2.273 549 C HA 0.515 4.095 4.460 -1.467 0.000 0.328 549 C C 0.010 174.991 174.990 -0.014 0.000 1.275 549 C CA -0.643 58.365 59.018 -0.017 0.000 1.704 549 C CB -0.161 27.552 27.740 -0.045 0.000 2.326 549 C HN 0.839 nan 8.230 nan 0.000 0.517 550 K N 6.163 126.575 120.400 0.020 0.000 2.262 550 K HA 0.501 3.941 4.320 -1.467 0.000 0.282 550 K C -0.649 175.976 176.600 0.041 0.000 1.066 550 K CA 0.148 56.452 56.287 0.029 0.000 0.901 550 K CB 0.821 33.341 32.500 0.034 0.000 1.089 550 K HN 0.670 nan 8.250 nan 0.000 0.476 551 I N 2.153 122.752 120.570 0.049 0.000 2.412 551 I HA 0.206 3.496 4.170 -1.467 0.000 0.296 551 I C -0.111 176.051 176.117 0.076 0.000 0.987 551 I CA -0.513 60.826 61.300 0.064 0.000 1.180 551 I CB 2.107 40.148 38.000 0.068 0.000 1.340 551 I HN 0.452 nan 8.210 nan 0.000 0.455 552 T N 5.083 119.674 114.554 0.063 0.000 2.812 552 T HA 0.349 3.819 4.350 -1.467 0.000 0.282 552 T C -1.253 173.494 174.700 0.078 0.000 0.990 552 T CA -0.455 61.677 62.100 0.053 0.000 0.960 552 T CB 0.879 69.748 68.868 0.001 0.000 0.948 552 T HN 0.328 nan 8.240 nan 0.000 0.438 553 Y N 4.301 124.581 120.300 -0.032 0.000 2.331 553 Y HA 0.605 5.168 4.550 0.021 0.000 0.334 553 Y C -0.653 175.231 175.900 -0.026 0.000 0.960 553 Y CA -1.075 57.002 58.100 -0.038 0.000 1.130 553 Y CB 0.988 39.468 38.460 0.033 0.000 1.164 553 Y HN 0.524 nan 8.280 nan 0.000 0.458 554 V N 2.817 122.367 119.914 -0.608 0.000 2.555 554 V HA 1.011 4.251 4.120 -1.467 0.000 0.302 554 V C -0.767 174.961 176.094 -0.610 0.000 1.038 554 V CA -0.642 61.404 62.300 -0.423 0.000 0.887 554 V CB 1.125 32.868 31.823 -0.133 0.000 0.991 554 V HN 1.091 nan 8.190 nan 0.000 0.434 555 A N 3.853 126.451 122.820 -0.371 0.000 2.385 555 A HA 0.709 4.149 4.320 -1.467 0.000 0.290 555 A C -0.596 176.952 177.584 -0.060 0.000 1.094 555 A CA -0.653 51.251 52.037 -0.220 0.000 0.729 555 A CB 0.878 19.787 19.000 -0.152 0.000 1.194 555 A HN 0.858 nan 8.150 nan 0.000 0.442 556 N N 1.902 120.605 118.700 0.004 0.000 2.479 556 N HA 0.471 4.331 4.740 -1.467 0.000 0.261 556 N C -1.343 174.193 175.510 0.043 0.000 0.979 556 N CA -0.140 52.928 53.050 0.030 0.000 0.930 556 N CB 2.172 40.683 38.487 0.040 0.000 1.172 556 N HN 0.338 nan 8.380 nan 0.000 0.499 557 V N 2.489 122.432 119.914 0.049 0.000 2.540 557 V HA 0.290 3.531 4.120 -1.467 0.000 0.302 557 V C -0.024 176.093 176.094 0.039 0.000 1.035 557 V CA -0.943 61.392 62.300 0.058 0.000 0.873 557 V CB 2.058 33.938 31.823 0.095 0.000 0.992 557 V HN 0.557 nan 8.190 nan 0.000 0.428 558 N N 6.258 124.984 118.700 0.044 0.000 2.457 558 N HA 0.381 4.241 4.740 -1.467 0.000 0.250 558 N C -1.948 173.598 175.510 0.061 0.000 0.982 558 N CA -2.067 51.006 53.050 0.039 0.000 0.941 558 N CB 2.367 40.880 38.487 0.044 0.000 1.120 558 N HN 0.256 nan 8.380 nan 0.000 0.505 559 P HA 0.106 nan 4.420 nan 0.000 0.230 559 P C 0.622 178.019 177.300 0.161 0.000 1.158 559 P CA 0.858 64.038 63.100 0.134 0.000 0.769 559 P CB 0.201 31.922 31.700 0.035 0.000 0.807 560 G N -2.087 106.778 108.800 0.109 0.000 2.199 560 G HA2 -0.077 3.003 3.960 -1.467 0.000 0.254 560 G HA3 -0.077 3.003 3.960 -1.467 0.000 0.254 560 G C 0.425 175.400 174.900 0.125 0.000 0.982 560 G CA -0.239 44.929 45.100 0.112 0.000 0.632 560 G HN 0.797 nan 8.290 nan 0.000 0.529 561 G N -2.095 106.790 108.800 0.142 0.000 2.606 561 G HA2 0.491 3.571 3.960 -1.467 0.000 0.300 561 G HA3 0.491 3.571 3.960 -1.467 0.000 0.300 561 G C -1.169 173.842 174.900 0.185 0.000 1.360 561 G CA -0.148 45.058 45.100 0.177 0.000 0.783 561 G HN 0.808 nan 8.290 nan 0.000 0.484 562 W N 0.639 121.976 121.300 0.061 0.000 2.202 562 W HA 0.646 4.430 4.660 -1.460 0.000 0.332 562 W C 0.193 176.738 176.519 0.042 0.000 1.263 562 W CA 0.949 58.312 57.345 0.030 0.000 1.223 562 W CB 1.311 30.785 29.460 0.023 0.000 1.128 562 W HN 0.893 nan 8.180 nan 0.000 0.573 563 A N 5.836 128.102 122.820 -0.923 0.000 2.604 563 A HA 0.518 3.958 4.320 -1.467 0.000 0.295 563 A C -2.755 173.834 177.584 -1.659 0.000 1.067 563 A CA -1.449 50.035 52.037 -0.921 0.000 0.683 563 A CB 0.934 19.562 19.000 -0.621 0.000 1.281 563 A HN 0.397 nan 8.150 nan 0.000 0.407 564 P HA 0.127 nan 4.420 nan 0.000 0.258 564 P C 1.056 178.022 177.300 -0.557 0.000 1.172 564 P CA 1.072 63.772 63.100 -0.668 0.000 0.762 564 P CB 0.661 32.236 31.700 -0.210 0.000 0.764 565 A N 4.656 127.213 122.820 -0.437 0.000 1.892 565 A HA -0.237 3.203 4.320 -1.467 0.000 0.218 565 A C 2.259 179.701 177.584 -0.237 0.000 1.188 565 A CA 2.504 54.349 52.037 -0.320 0.000 0.631 565 A CB -1.567 17.326 19.000 -0.178 0.000 0.822 565 A HN 0.605 nan 8.150 nan 0.000 0.447 566 S N -0.662 114.943 115.700 -0.160 0.000 2.399 566 S HA -0.093 3.498 4.470 -1.467 0.000 0.231 566 S C 1.731 176.257 174.600 -0.125 0.000 1.022 566 S CA 1.290 59.424 58.200 -0.110 0.000 0.983 566 S CB -0.812 62.352 63.200 -0.060 0.000 0.803 566 S HN 0.244 nan 8.310 nan 0.000 0.480 567 V N 2.370 122.182 119.914 -0.169 0.000 2.244 567 V HA -0.103 3.137 4.120 -1.467 0.000 0.244 567 V C 2.559 178.516 176.094 -0.228 0.000 1.042 567 V CA 1.786 63.991 62.300 -0.158 0.000 1.006 567 V CB -0.855 30.876 31.823 -0.154 0.000 0.641 567 V HN 0.454 nan 8.190 nan 0.000 0.446 568 L N -0.468 120.504 121.223 -0.417 0.000 2.043 568 L HA -0.261 3.200 4.340 -1.467 0.000 0.212 568 L C 2.780 179.504 176.870 -0.243 0.000 1.075 568 L CA 1.895 56.438 54.840 -0.496 0.000 0.752 568 L CB -0.687 40.995 42.059 -0.628 0.000 0.891 568 L HN 0.275 nan 8.230 nan 0.000 0.432 569 R N -0.322 120.072 120.500 -0.177 0.000 2.092 569 R HA -0.089 3.371 4.340 -1.467 0.000 0.231 569 R C 2.385 178.666 176.300 -0.031 0.000 1.119 569 R CA 1.236 57.287 56.100 -0.081 0.000 0.970 569 R CB -0.406 29.849 30.300 -0.075 0.000 0.864 569 R HN 0.369 nan 8.270 nan 0.000 0.440 570 A N 0.637 123.431 122.820 -0.044 0.000 1.968 570 A HA -0.048 3.392 4.320 -1.467 0.000 0.217 570 A C 2.301 179.893 177.584 0.015 0.000 1.169 570 A CA 0.872 52.904 52.037 -0.008 0.000 0.638 570 A CB -0.224 18.769 19.000 -0.011 0.000 0.812 570 A HN 0.082 nan 8.150 nan 0.000 0.446 571 V N -0.102 119.814 119.914 0.003 0.000 2.307 571 V HA -0.222 3.018 4.120 -1.467 0.000 0.245 571 V C 3.065 179.187 176.094 0.047 0.000 1.045 571 V CA 1.803 64.128 62.300 0.042 0.000 1.024 571 V CB -1.190 30.688 31.823 0.092 0.000 0.651 571 V HN 0.596 nan 8.190 nan 0.000 0.449 572 A N -0.422 122.441 122.820 0.071 0.000 1.892 572 A HA -0.284 3.157 4.320 -1.467 0.000 0.218 572 A C 2.311 180.055 177.584 0.267 0.000 1.188 572 A CA 2.153 54.323 52.037 0.222 0.000 0.631 572 A CB -0.530 18.636 19.000 0.276 0.000 0.822 572 A HN 0.481 nan 8.150 nan 0.000 0.447 573 K N -1.177 119.316 120.400 0.156 0.000 2.209 573 K HA -0.136 3.304 4.320 -1.467 0.000 0.204 573 K C 2.335 179.000 176.600 0.109 0.000 1.048 573 K CA 1.364 57.727 56.287 0.126 0.000 0.940 573 K CB -0.101 32.440 32.500 0.068 0.000 0.729 573 K HN 0.518 nan 8.250 nan 0.000 0.451 574 R N 0.651 121.203 120.500 0.087 0.000 2.064 574 R HA -0.054 3.407 4.340 -1.467 0.000 0.221 574 R C 1.754 178.098 176.300 0.074 0.000 1.136 574 R CA 0.902 57.042 56.100 0.066 0.000 0.980 574 R CB 0.231 30.560 30.300 0.048 0.000 0.876 574 R HN 0.008 nan 8.270 nan 0.000 0.437 575 E N -0.213 120.012 120.200 0.041 0.000 2.158 575 E HA -0.134 3.336 4.350 -1.467 0.000 0.191 575 E C 1.858 178.478 176.600 0.033 0.000 0.982 575 E CA 1.010 57.402 56.400 -0.014 0.000 0.823 575 E CB -0.173 29.445 29.700 -0.137 0.000 0.766 575 E HN 0.447 nan 8.360 nan 0.000 0.468 576 Y N 0.665 121.074 120.300 0.183 0.000 2.133 576 Y HA -0.111 3.583 4.550 -1.427 0.000 0.287 576 Y C -0.411 175.602 175.900 0.187 0.000 1.134 576 Y CA 1.305 59.561 58.100 0.260 0.000 1.133 576 Y CB -1.488 37.124 38.460 0.254 0.000 0.987 576 Y HN 0.149 nan 8.280 nan 0.000 0.502 577 P HA -0.188 nan 4.420 nan 0.000 0.216 577 P C 1.223 178.560 177.300 0.060 0.000 1.150 577 P CA 1.779 64.931 63.100 0.087 0.000 0.837 577 P CB -0.033 31.701 31.700 0.056 0.000 0.786 578 K N -0.803 119.662 120.400 0.108 0.000 2.002 578 K HA -0.192 3.248 4.320 -1.467 0.000 0.209 578 K C 2.058 178.743 176.600 0.143 0.000 1.048 578 K CA 1.501 57.850 56.287 0.104 0.000 0.930 578 K CB -0.713 31.852 32.500 0.107 0.000 0.714 578 K HN 0.001 nan 8.250 nan 0.000 0.438 579 F N 1.754 121.754 119.950 0.083 0.000 2.069 579 F HA -0.208 3.413 4.527 -1.509 0.000 0.298 579 F C 1.689 177.567 175.800 0.129 0.000 1.113 579 F CA 1.516 59.593 58.000 0.128 0.000 1.214 579 F CB -0.628 38.429 39.000 0.096 0.000 0.978 579 F HN -0.014 nan 8.300 nan 0.000 0.474 580 L N 0.279 121.071 121.223 -0.719 0.000 2.083 580 L HA -0.190 3.270 4.340 -1.467 0.000 0.209 580 L C 2.700 179.420 176.870 -0.250 0.000 1.083 580 L CA 1.823 56.200 54.840 -0.771 0.000 0.752 580 L CB -0.757 41.042 42.059 -0.434 0.000 0.899 580 L HN 0.206 nan 8.230 nan 0.000 0.433 581 K N 0.402 120.738 120.400 -0.106 0.000 2.002 581 K HA -0.241 3.199 4.320 -1.467 0.000 0.209 581 K C 2.352 178.951 176.600 -0.000 0.000 1.048 581 K CA 1.491 57.774 56.287 -0.008 0.000 0.930 581 K CB -0.043 32.461 32.500 0.006 0.000 0.714 581 K HN 0.073 nan 8.250 nan 0.000 0.438 582 R N -0.298 120.224 120.500 0.038 0.000 2.073 582 R HA -0.177 3.283 4.340 -1.467 0.000 0.234 582 R C 2.237 178.608 176.300 0.117 0.000 1.134 582 R CA 1.794 57.956 56.100 0.104 0.000 0.952 582 R CB -0.507 29.901 30.300 0.180 0.000 0.850 582 R HN 0.270 nan 8.270 nan 0.000 0.433 583 F N 1.688 121.593 119.950 -0.075 0.000 2.075 583 F HA -0.211 3.453 4.527 -1.439 0.000 0.297 583 F C 2.370 178.056 175.800 -0.191 0.000 1.113 583 F CA 2.357 60.223 58.000 -0.222 0.000 1.218 583 F CB -0.858 37.826 39.000 -0.527 0.000 0.984 583 F HN 0.198 nan 8.300 nan 0.000 0.472 584 T N -2.688 111.632 114.554 -0.390 0.000 2.788 584 T HA -0.164 3.306 4.350 -1.467 0.000 0.268 584 T C 2.215 176.699 174.700 -0.359 0.000 1.044 584 T CA 1.518 63.338 62.100 -0.466 0.000 1.139 584 T CB -1.013 67.654 68.868 -0.336 0.000 0.867 584 T HN 0.262 nan 8.240 nan 0.000 0.454 585 S N 0.661 116.241 115.700 -0.201 0.000 2.383 585 S HA -0.061 3.529 4.470 -1.467 0.000 0.229 585 S C 1.571 176.078 174.600 -0.155 0.000 1.030 585 S CA 1.242 59.361 58.200 -0.136 0.000 1.002 585 S CB -0.633 62.539 63.200 -0.046 0.000 0.829 585 S HN 0.699 nan 8.310 nan 0.000 0.467 586 Y N 2.269 122.401 120.300 -0.279 0.000 2.114 586 Y HA -0.165 3.504 4.550 -1.467 0.000 0.284 586 Y C 2.169 177.789 175.900 -0.468 0.000 1.143 586 Y CA 1.386 59.313 58.100 -0.289 0.000 1.135 586 Y CB -0.673 37.671 38.460 -0.194 0.000 0.980 586 Y HN 0.026 nan 8.280 nan 0.000 0.499 587 V N 0.944 120.440 119.914 -0.697 0.000 2.332 587 V HA -0.359 2.881 4.120 -1.467 0.000 0.248 587 V C 2.338 178.080 176.094 -0.585 0.000 1.055 587 V CA 2.324 64.126 62.300 -0.830 0.000 1.038 587 V CB -0.827 30.582 31.823 -0.690 0.000 0.651 587 V HN 0.486 nan 8.190 nan 0.000 0.450 588 Q N -0.382 119.160 119.800 -0.430 0.000 2.061 588 Q HA -0.288 3.172 4.340 -1.467 0.000 0.204 588 Q C 2.388 178.213 176.000 -0.293 0.000 0.984 588 Q CA 2.155 57.774 55.803 -0.307 0.000 0.846 588 Q CB -0.165 28.430 28.738 -0.238 0.000 0.902 588 Q HN 0.796 nan 8.270 nan 0.000 0.421 589 E N 0.448 120.456 120.200 -0.319 0.000 2.051 589 E HA -0.207 3.263 4.350 -1.467 0.000 0.192 589 E C 1.678 178.082 176.600 -0.327 0.000 0.991 589 E CA 1.002 57.235 56.400 -0.277 0.000 0.799 589 E CB 0.208 29.765 29.700 -0.238 0.000 0.748 589 E HN -0.000 nan 8.360 nan 0.000 0.449 590 K N -0.100 119.987 120.400 -0.523 0.000 2.211 590 K HA -0.055 3.385 4.320 -1.467 0.000 0.203 590 K C 2.180 178.604 176.600 -0.293 0.000 1.050 590 K CA 1.610 57.598 56.287 -0.498 0.000 0.945 590 K CB -0.210 31.733 32.500 -0.928 0.000 0.732 590 K HN 0.425 nan 8.250 nan 0.000 0.451 591 T N -2.122 112.260 114.554 -0.287 0.000 3.044 591 T HA 0.299 3.769 4.350 -1.467 0.000 0.250 591 T C 0.880 175.490 174.700 -0.149 0.000 1.081 591 T CA -0.060 61.935 62.100 -0.175 0.000 1.040 591 T CB 0.083 68.846 68.868 -0.174 0.000 0.962 591 T HN 0.054 nan 8.240 nan 0.000 0.506 592 A N 1.070 123.794 122.820 -0.159 0.000 2.548 592 A HA 0.495 3.935 4.320 -1.467 0.000 0.247 592 A C 1.782 179.309 177.584 -0.095 0.000 1.067 592 A CA 0.355 52.318 52.037 -0.124 0.000 0.757 592 A CB -1.245 17.682 19.000 -0.122 0.000 0.996 592 A HN 1.490 nan 8.150 nan 0.000 0.504 593 G N 2.059 110.810 108.800 -0.081 0.000 2.184 593 G HA2 -0.263 2.817 3.960 -1.467 0.000 0.264 593 G HA3 -0.263 2.817 3.960 -1.467 0.000 0.264 593 G C 0.317 175.182 174.900 -0.058 0.000 0.975 593 G CA 1.000 46.063 45.100 -0.062 0.000 0.642 593 G HN 0.866 nan 8.290 nan 0.000 0.536 594 K N 0.719 121.077 120.400 -0.070 0.000 2.095 594 K HA 0.497 3.937 4.320 -1.467 0.000 0.252 594 K C -2.392 174.167 176.600 -0.068 0.000 0.977 594 K CA -2.025 54.225 56.287 -0.062 0.000 0.900 594 K CB 0.891 33.353 32.500 -0.063 0.000 1.060 594 K HN -0.052 nan 8.250 nan 0.000 0.449 595 P HA -0.032 nan 4.420 nan 0.000 0.265 595 P C -0.569 176.675 177.300 -0.093 0.000 1.187 595 P CA 0.327 63.395 63.100 -0.052 0.000 0.766 595 P CB 0.281 31.962 31.700 -0.030 0.000 0.820 596 I N 3.148 123.649 120.570 -0.114 0.000 2.452 596 I HA 0.020 3.310 4.170 -1.467 0.000 0.287 596 I C 0.621 176.598 176.117 -0.234 0.000 1.079 596 I CA -0.324 60.830 61.300 -0.244 0.000 1.387 596 I CB 0.257 38.036 38.000 -0.368 0.000 1.404 596 I HN 0.200 nan 8.210 nan 0.000 0.522 597 L N 8.935 129.993 121.223 -0.274 0.000 2.302 597 L HA 0.409 3.869 4.340 -1.467 0.000 0.285 597 L C -0.456 176.285 176.870 -0.216 0.000 1.090 597 L CA 0.265 54.972 54.840 -0.222 0.000 0.866 597 L CB -0.399 41.461 42.059 -0.333 0.000 1.244 597 L HN 0.254 nan 8.230 nan 0.000 0.435 598 F N 0.000 119.971 119.950 0.035 0.000 2.286 598 F HA 0.000 3.646 4.527 -1.468 0.000 0.279 598 F CA 0.000 58.071 58.000 0.119 0.000 1.383 598 F CB 0.000 39.069 39.000 0.115 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574