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 2y8f_1_C DATA FIRST_RESID 330 DATA SEQUENCE ESNVLQMQCK LFVFDKTSQS WVERGRGLLR LNDMAXXXXG TLQSRLVMRT DATA SEQUENCE QGSLRLILNT KLWAQMQIDK ASEKSIRITA MDTEDQGVKV FLISASSKDT DATA SEQUENCE GQLYAALHHR ILALRSRV 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 330 E HA 0.000 nan 4.350 nan 0.000 0.291 330 E C 0.000 176.603 176.600 0.005 0.000 1.382 330 E CA 0.000 56.403 56.400 0.005 0.000 0.976 330 E CB 0.000 29.703 29.700 0.005 0.000 0.812 331 S N 4.031 119.734 115.700 0.005 0.000 2.502 331 S HA 0.346 4.817 4.470 0.002 0.000 0.304 331 S C -0.672 173.932 174.600 0.006 0.000 1.097 331 S CA -0.842 57.361 58.200 0.005 0.000 1.045 331 S CB 1.103 64.306 63.200 0.004 0.000 1.019 331 S HN 0.578 nan 8.310 nan 0.000 0.481 332 N N 4.135 122.838 118.700 0.005 0.000 2.427 332 N HA 0.043 4.784 4.740 0.002 0.000 0.269 332 N C 1.099 176.613 175.510 0.007 0.000 1.235 332 N CA 0.082 53.136 53.050 0.006 0.000 0.934 332 N CB 0.918 39.408 38.487 0.005 0.000 1.121 332 N HN 0.619 nan 8.380 nan 0.000 0.480 333 V N 2.394 122.313 119.914 0.008 0.000 3.565 333 V HA 0.351 4.472 4.120 0.002 0.000 0.260 333 V C 0.688 176.789 176.094 0.011 0.000 1.231 333 V CA 0.227 62.532 62.300 0.009 0.000 1.100 333 V CB -0.188 31.640 31.823 0.009 0.000 0.807 333 V HN 0.529 nan 8.190 nan 0.000 0.454 334 L N 0.708 121.938 121.223 0.013 0.000 2.505 334 L HA 0.649 4.991 4.340 0.002 0.000 0.259 334 L C -1.496 175.382 176.870 0.014 0.000 0.952 334 L CA -0.308 54.542 54.840 0.015 0.000 0.840 334 L CB 2.341 44.412 42.059 0.020 0.000 1.358 334 L HN 0.284 nan 8.230 nan 0.000 0.409 335 Q N 5.515 125.323 119.800 0.014 0.000 2.268 335 Q HA 0.693 5.035 4.340 0.002 0.000 0.266 335 Q C -1.837 174.171 176.000 0.015 0.000 1.006 335 Q CA -0.655 55.156 55.803 0.012 0.000 0.824 335 Q CB 2.004 30.747 28.738 0.009 0.000 1.306 335 Q HN 0.723 nan 8.270 nan 0.000 0.424 336 M N 0.770 120.379 119.600 0.015 0.000 2.520 336 M HA 0.493 4.974 4.480 0.002 0.000 0.280 336 M C -1.446 174.864 176.300 0.015 0.000 1.232 336 M CA -1.130 54.180 55.300 0.018 0.000 0.892 336 M CB 2.197 34.811 32.600 0.024 0.000 1.728 336 M HN 0.399 nan 8.290 nan 0.000 0.475 337 Q N 1.745 121.555 119.800 0.016 0.000 2.267 337 Q HA 0.705 5.046 4.340 0.002 0.000 0.255 337 Q C -0.999 175.013 176.000 0.021 0.000 0.923 337 Q CA 0.235 56.047 55.803 0.014 0.000 0.925 337 Q CB 1.111 29.857 28.738 0.013 0.000 1.195 337 Q HN 0.918 nan 8.270 nan 0.000 0.417 338 C N 0.366 119.676 119.300 0.018 0.000 3.259 338 C HA 0.710 5.171 4.460 0.002 0.000 0.344 338 C C -1.577 173.420 174.990 0.011 0.000 1.401 338 C CA -1.273 57.763 59.018 0.030 0.000 1.219 338 C CB 1.003 28.768 27.740 0.042 0.000 1.521 338 C HN 0.832 nan 8.230 nan 0.000 0.455 339 K N 0.570 120.986 120.400 0.027 0.000 2.270 339 K HA 0.754 5.075 4.320 0.002 0.000 0.255 339 K C -1.455 175.086 176.600 -0.098 0.000 0.936 339 K CA -0.500 55.741 56.287 -0.077 0.000 0.809 339 K CB 2.038 34.499 32.500 -0.065 0.000 1.131 339 K HN 0.582 nan 8.250 nan 0.000 0.427 340 L N 3.561 124.643 121.223 -0.235 0.000 2.305 340 L HA 0.513 4.854 4.340 0.002 0.000 0.284 340 L C -1.667 175.087 176.870 -0.192 0.000 1.013 340 L CA -0.262 54.542 54.840 -0.060 0.000 0.819 340 L CB 0.399 42.470 42.059 0.021 0.000 1.227 340 L HN 0.463 nan 8.230 nan 0.000 0.417 341 F N 4.385 124.519 119.950 0.306 0.000 2.508 341 F HA 0.697 5.225 4.527 0.001 0.000 0.325 341 F C -0.036 176.092 175.800 0.545 0.000 1.090 341 F CA -0.810 57.421 58.000 0.386 0.000 0.945 341 F CB 2.009 41.206 39.000 0.328 0.000 1.156 341 F HN 0.237 nan 8.300 nan 0.000 0.463 342 V N 4.022 124.259 119.914 0.539 0.000 2.769 342 V HA 0.542 4.663 4.120 0.002 0.000 0.312 342 V C -1.452 174.543 176.094 -0.166 0.000 1.061 342 V CA -0.903 61.434 62.300 0.062 0.000 0.931 342 V CB 1.969 33.690 31.823 -0.170 0.000 1.010 342 V HN 0.594 nan 8.190 nan 0.000 0.433 343 F N 4.678 124.114 119.950 -0.856 0.000 2.397 343 F HA 0.666 5.194 4.527 0.002 0.000 0.331 343 F C -0.263 175.155 175.800 -0.636 0.000 1.090 343 F CA -0.573 56.694 58.000 -1.222 0.000 1.065 343 F CB 1.527 39.539 39.000 -1.648 0.000 1.184 343 F HN 0.633 nan 8.300 nan 0.000 0.499 344 D N 4.735 124.303 120.400 -1.387 0.000 2.471 344 D HA 0.183 4.824 4.640 0.002 0.000 0.245 344 D C 0.538 176.088 176.300 -1.249 0.000 1.116 344 D CA -0.403 53.016 54.000 -0.967 0.000 0.853 344 D CB 1.386 41.858 40.800 -0.546 0.000 1.123 344 D HN 0.628 nan 8.370 nan 0.000 0.540 345 K N 1.943 121.863 120.400 -0.800 0.000 2.097 345 K HA -0.142 4.179 4.320 0.002 0.000 0.206 345 K C 1.513 177.935 176.600 -0.297 0.000 1.049 345 K CA 1.779 57.786 56.287 -0.466 0.000 0.933 345 K CB 0.016 32.435 32.500 -0.136 0.000 0.717 345 K HN 0.636 nan 8.250 nan 0.000 0.442 346 T N -1.439 112.958 114.554 -0.261 0.000 2.737 346 T HA -0.112 4.239 4.350 0.002 0.000 0.265 346 T C 2.021 176.630 174.700 -0.151 0.000 1.038 346 T CA 1.707 63.711 62.100 -0.160 0.000 1.144 346 T CB -0.395 68.395 68.868 -0.130 0.000 0.866 346 T HN 0.261 nan 8.240 nan 0.000 0.434 347 S N 0.175 115.752 115.700 -0.205 0.000 2.548 347 S HA 0.105 4.576 4.470 0.002 0.000 0.215 347 S C 0.780 175.291 174.600 -0.149 0.000 0.976 347 S CA -0.090 58.020 58.200 -0.149 0.000 0.908 347 S CB -0.466 62.652 63.200 -0.137 0.000 0.781 347 S HN 0.443 nan 8.310 nan 0.000 0.519 348 Q N 1.234 120.879 119.800 -0.257 0.000 2.453 348 Q HA -0.153 4.188 4.340 0.002 0.000 0.294 348 Q C -0.103 175.886 176.000 -0.019 0.000 1.295 348 Q CA 1.151 56.879 55.803 -0.124 0.000 0.853 348 Q CB -2.486 26.302 28.738 0.083 0.000 1.193 348 Q HN 0.949 nan 8.270 nan 0.000 0.461 349 S N -2.136 113.406 115.700 -0.264 0.000 2.632 349 S HA 0.768 5.239 4.470 0.002 0.000 0.289 349 S C -0.897 173.632 174.600 -0.119 0.000 1.115 349 S CA -0.910 57.275 58.200 -0.026 0.000 0.889 349 S CB 1.801 65.000 63.200 -0.001 0.000 1.116 349 S HN 0.270 nan 8.310 nan 0.000 0.486 350 W N 0.751 122.126 121.300 0.125 0.000 2.478 350 W HA 0.672 5.333 4.660 0.001 0.000 0.318 350 W C -0.875 175.734 176.519 0.151 0.000 1.062 350 W CA -0.633 56.813 57.345 0.169 0.000 1.210 350 W CB 1.819 31.387 29.460 0.179 0.000 1.325 350 W HN 0.552 nan 8.180 nan 0.000 0.496 351 V N 2.816 122.938 119.914 0.346 0.000 2.495 351 V HA 0.179 4.300 4.120 0.002 0.000 0.298 351 V C -0.054 176.240 176.094 0.333 0.000 1.031 351 V CA -1.290 61.170 62.300 0.267 0.000 0.871 351 V CB 1.621 33.513 31.823 0.114 0.000 0.988 351 V HN 0.514 nan 8.190 nan 0.000 0.432 352 E N 4.618 124.976 120.200 0.264 0.000 2.265 352 E HA 0.090 4.441 4.350 0.002 0.000 0.272 352 E C 1.047 177.621 176.600 -0.045 0.000 1.067 352 E CA -0.151 56.202 56.400 -0.079 0.000 0.900 352 E CB 0.539 30.090 29.700 -0.249 0.000 1.017 352 E HN 0.569 nan 8.360 nan 0.000 0.431 353 R N 3.159 123.643 120.500 -0.027 0.000 2.148 353 R HA 0.052 4.393 4.340 0.002 0.000 0.223 353 R C 0.434 176.718 176.300 -0.027 0.000 1.088 353 R CA 1.155 57.271 56.100 0.027 0.000 0.985 353 R CB 0.190 30.563 30.300 0.121 0.000 0.880 353 R HN 0.687 nan 8.270 nan 0.000 0.451 354 G N -0.542 108.196 108.800 -0.103 0.000 2.337 354 G HA2 0.113 4.074 3.960 0.002 0.000 0.298 354 G HA3 0.113 4.074 3.960 0.002 0.000 0.298 354 G C -1.820 173.002 174.900 -0.130 0.000 1.335 354 G CA -0.776 44.268 45.100 -0.094 0.000 0.875 354 G HN 0.256 nan 8.290 nan 0.000 0.579 355 R N -0.515 119.933 120.500 -0.086 0.000 2.795 355 R HA 0.923 5.264 4.340 0.002 0.000 0.275 355 R C 0.222 176.501 176.300 -0.035 0.000 0.981 355 R CA -0.160 55.898 56.100 -0.069 0.000 0.917 355 R CB 2.005 32.269 30.300 -0.060 0.000 1.202 355 R HN 2.285 nan 8.270 nan 0.000 0.469 356 G N 0.960 109.746 108.800 -0.023 0.000 2.452 356 G HA2 0.200 4.161 3.960 0.002 0.000 0.224 356 G HA3 0.200 4.161 3.960 0.002 0.000 0.224 356 G C -2.099 172.797 174.900 -0.007 0.000 1.208 356 G CA -0.688 44.404 45.100 -0.013 0.000 0.946 356 G HN 0.454 nan 8.290 nan 0.000 0.481 357 L N 0.944 122.164 121.223 -0.006 0.000 2.264 357 L HA 0.811 5.152 4.340 0.002 0.000 0.289 357 L C -0.303 176.565 176.870 -0.003 0.000 1.044 357 L CA -0.782 54.057 54.840 -0.001 0.000 0.807 357 L CB 1.103 43.162 42.059 -0.000 0.000 1.192 357 L HN 0.645 nan 8.230 nan 0.000 0.425 358 L N 6.060 127.284 121.223 0.001 0.000 2.292 358 L HA 0.586 4.927 4.340 0.002 0.000 0.284 358 L C -0.599 176.273 176.870 0.003 0.000 1.065 358 L CA 0.097 54.936 54.840 -0.001 0.000 0.806 358 L CB 0.658 42.720 42.059 0.006 0.000 1.175 358 L HN 0.630 nan 8.230 nan 0.000 0.431 359 R N 5.096 125.596 120.500 -0.000 0.000 2.513 359 R HA 0.565 4.906 4.340 0.002 0.000 0.301 359 R C -1.562 174.740 176.300 0.005 0.000 0.968 359 R CA -0.957 55.145 56.100 0.003 0.000 0.872 359 R CB 1.876 32.177 30.300 0.001 0.000 1.177 359 R HN 0.509 nan 8.270 nan 0.000 0.444 360 L N 3.122 124.351 121.223 0.009 0.000 2.272 360 L HA 0.449 4.790 4.340 0.002 0.000 0.289 360 L C -1.117 175.760 176.870 0.011 0.000 1.032 360 L CA -0.296 54.551 54.840 0.012 0.000 0.810 360 L CB 1.103 43.171 42.059 0.015 0.000 1.205 360 L HN 0.517 nan 8.230 nan 0.000 0.422 361 N N 3.401 122.108 118.700 0.012 0.000 2.321 361 N HA 0.422 5.163 4.740 0.002 0.000 0.299 361 N C -1.340 174.178 175.510 0.014 0.000 1.048 361 N CA -0.604 52.453 53.050 0.011 0.000 0.836 361 N CB 1.939 40.431 38.487 0.009 0.000 1.269 361 N HN 0.537 nan 8.380 nan 0.000 0.486 362 D N 0.918 121.325 120.400 0.012 0.000 2.217 362 D HA 0.792 5.433 4.640 0.002 0.000 0.248 362 D C 0.169 176.476 176.300 0.011 0.000 1.008 362 D CA -0.138 53.870 54.000 0.013 0.000 0.914 362 D CB 1.678 42.483 40.800 0.010 0.000 1.182 362 D HN 0.506 nan 8.370 nan 0.000 0.451 363 M N -0.353 119.255 119.600 0.013 0.000 2.603 363 M HA 0.745 5.226 4.480 0.002 0.000 0.275 363 M C -0.632 175.675 176.300 0.011 0.000 1.226 363 M CA -0.162 55.144 55.300 0.011 0.000 0.870 363 M CB 0.941 33.548 32.600 0.011 0.000 1.716 363 M HN 1.248 nan 8.290 nan 0.000 0.482 370 T N 1.201 115.760 114.554 0.009 0.000 2.855 370 T HA 0.576 4.927 4.350 0.002 0.000 0.281 370 T C -0.257 174.451 174.700 0.013 0.000 1.007 370 T CA -0.470 61.637 62.100 0.011 0.000 1.009 370 T CB 2.119 70.996 68.868 0.015 0.000 0.983 370 T HN 0.376 nan 8.240 nan 0.000 0.455 371 L N 3.329 124.559 121.223 0.013 0.000 2.349 371 L HA 0.623 4.964 4.340 0.002 0.000 0.275 371 L C 0.160 177.044 176.870 0.023 0.000 1.115 371 L CA 0.342 55.191 54.840 0.014 0.000 0.820 371 L CB 0.140 42.205 42.059 0.010 0.000 1.135 371 L HN 0.785 nan 8.230 nan 0.000 0.445 372 Q N 2.939 122.754 119.800 0.025 0.000 2.365 372 Q HA 0.828 5.169 4.340 0.002 0.000 0.269 372 Q C -0.907 175.113 176.000 0.033 0.000 1.061 372 Q CA -0.538 55.286 55.803 0.035 0.000 0.816 372 Q CB 1.807 30.565 28.738 0.034 0.000 1.325 372 Q HN 0.821 nan 8.270 nan 0.000 0.446 373 S N 0.323 116.049 115.700 0.043 0.000 2.595 373 S HA 0.912 5.383 4.470 0.002 0.000 0.281 373 S C -0.822 173.808 174.600 0.049 0.000 1.117 373 S CA -0.773 57.450 58.200 0.038 0.000 0.873 373 S CB 1.658 64.877 63.200 0.032 0.000 1.108 373 S HN 0.938 nan 8.310 nan 0.000 0.477 374 R N 0.628 121.150 120.500 0.037 0.000 2.651 374 R HA 0.635 4.977 4.340 0.002 0.000 0.278 374 R C -1.883 174.432 176.300 0.025 0.000 1.010 374 R CA -0.829 55.294 56.100 0.039 0.000 0.896 374 R CB 0.811 31.128 30.300 0.029 0.000 1.211 374 R HN 0.515 nan 8.270 nan 0.000 0.456 375 L N 3.091 124.328 121.223 0.023 0.000 2.276 375 L HA 0.524 4.865 4.340 0.002 0.000 0.286 375 L C -0.773 176.088 176.870 -0.015 0.000 1.061 375 L CA -0.990 53.851 54.840 0.002 0.000 0.807 375 L CB 1.829 43.885 42.059 -0.006 0.000 1.177 375 L HN 0.444 nan 8.230 nan 0.000 0.429 376 V N 5.216 125.121 119.914 -0.016 0.000 2.638 376 V HA 0.525 4.646 4.120 0.002 0.000 0.306 376 V C -0.378 175.701 176.094 -0.025 0.000 1.052 376 V CA -0.494 61.792 62.300 -0.022 0.000 0.885 376 V CB 2.089 33.905 31.823 -0.011 0.000 0.999 376 V HN 0.768 nan 8.190 nan 0.000 0.424 377 M N 4.867 124.447 119.600 -0.033 0.000 2.378 377 M HA 0.648 5.129 4.480 0.002 0.000 0.289 377 M C -1.441 174.844 176.300 -0.024 0.000 1.136 377 M CA -0.493 54.790 55.300 -0.029 0.000 0.917 377 M CB 2.457 35.033 32.600 -0.040 0.000 1.669 377 M HN 0.634 nan 8.290 nan 0.000 0.461 378 R N 1.426 121.916 120.500 -0.017 0.000 2.686 378 R HA 0.528 4.869 4.340 0.002 0.000 0.286 378 R C -0.436 175.856 176.300 -0.013 0.000 0.969 378 R CA -0.757 55.335 56.100 -0.013 0.000 0.898 378 R CB 2.233 32.527 30.300 -0.009 0.000 1.183 378 R HN 0.818 nan 8.270 nan 0.000 0.456 379 T N -1.083 113.463 114.554 -0.013 0.000 2.906 379 T HA -0.080 4.271 4.350 0.002 0.000 0.320 379 T C 1.176 175.870 174.700 -0.010 0.000 1.088 379 T CA -0.219 61.872 62.100 -0.014 0.000 1.120 379 T CB 0.841 69.702 68.868 -0.012 0.000 1.000 379 T HN 0.752 nan 8.240 nan 0.000 0.550 380 Q N 1.574 121.368 119.800 -0.010 0.000 2.389 380 Q HA 0.160 4.502 4.340 0.002 0.000 0.204 380 Q C 1.816 177.814 176.000 -0.004 0.000 0.944 380 Q CA 0.583 56.382 55.803 -0.006 0.000 0.908 380 Q CB -0.271 28.464 28.738 -0.005 0.000 1.002 380 Q HN 0.822 nan 8.270 nan 0.000 0.493 381 G N 2.119 110.916 108.800 -0.005 0.000 2.658 381 G HA2 -0.189 3.772 3.960 0.002 0.000 0.217 381 G HA3 -0.189 3.772 3.960 0.002 0.000 0.217 381 G C 1.531 176.430 174.900 -0.002 0.000 1.319 381 G CA 0.676 45.774 45.100 -0.003 0.000 0.885 381 G HN 0.439 nan 8.290 nan 0.000 0.553 382 S N 0.150 115.849 115.700 -0.002 0.000 2.522 382 S HA 0.144 4.615 4.470 0.002 0.000 0.227 382 S C 1.334 175.933 174.600 -0.002 0.000 0.986 382 S CA 0.774 58.973 58.200 -0.001 0.000 0.929 382 S CB -0.269 62.930 63.200 -0.001 0.000 0.769 382 S HN 0.633 nan 8.310 nan 0.000 0.529 383 L N -0.478 120.743 121.223 -0.003 0.000 4.089 383 L HA -0.192 4.149 4.340 0.002 0.000 0.408 383 L C 0.616 177.483 176.870 -0.004 0.000 1.184 383 L CA 0.283 55.121 54.840 -0.004 0.000 0.947 383 L CB -1.707 40.350 42.059 -0.003 0.000 2.066 383 L HN 0.454 nan 8.230 nan 0.000 0.851 384 R N 0.758 121.256 120.500 -0.003 0.000 2.490 384 R HA 0.404 4.745 4.340 0.002 0.000 0.278 384 R C 0.037 176.334 176.300 -0.004 0.000 1.069 384 R CA -0.806 55.293 56.100 -0.002 0.000 1.080 384 R CB 0.887 31.187 30.300 0.000 0.000 1.030 384 R HN 0.095 nan 8.270 nan 0.000 0.491 385 L N 6.411 127.632 121.223 -0.004 0.000 2.456 385 L HA 0.093 4.434 4.340 0.002 0.000 0.277 385 L C 0.809 177.676 176.870 -0.004 0.000 1.124 385 L CA 0.647 55.482 54.840 -0.007 0.000 0.880 385 L CB 0.650 42.705 42.059 -0.007 0.000 1.192 385 L HN 0.703 nan 8.230 nan 0.000 0.463 386 I N 2.163 122.727 120.570 -0.011 0.000 4.070 386 I HA 0.325 4.496 4.170 0.002 0.000 0.328 386 I C -0.319 175.778 176.117 -0.034 0.000 1.298 386 I CA -0.078 61.221 61.300 -0.002 0.000 1.173 386 I CB 0.466 38.468 38.000 0.003 0.000 1.051 386 I HN 0.414 nan 8.210 nan 0.000 0.409 387 L N 1.907 123.089 121.223 -0.068 0.000 2.505 387 L HA 0.587 4.928 4.340 0.002 0.000 0.266 387 L C -1.751 175.068 176.870 -0.086 0.000 0.954 387 L CA -0.282 54.476 54.840 -0.137 0.000 0.852 387 L CB 1.897 43.829 42.059 -0.212 0.000 1.282 387 L HN 0.134 nan 8.230 nan 0.000 0.403 388 N N 2.249 120.904 118.700 -0.075 0.000 2.664 388 N HA 0.494 5.235 4.740 0.002 0.000 0.268 388 N C -1.825 173.670 175.510 -0.025 0.000 1.222 388 N CA -0.069 52.958 53.050 -0.039 0.000 0.805 388 N CB 1.413 39.887 38.487 -0.022 0.000 1.399 388 N HN 0.596 nan 8.380 nan 0.000 0.547 389 T N 0.463 115.013 114.554 -0.008 0.000 2.912 389 T HA 0.735 5.086 4.350 0.002 0.000 0.299 389 T C -0.657 174.089 174.700 0.076 0.000 1.052 389 T CA -0.438 61.684 62.100 0.037 0.000 0.996 389 T CB 0.622 69.543 68.868 0.087 0.000 1.070 389 T HN 0.544 nan 8.240 nan 0.000 0.465 390 K N 3.094 123.548 120.400 0.089 0.000 2.202 390 K HA 0.682 5.003 4.320 0.002 0.000 0.264 390 K C -0.091 176.672 176.600 0.272 0.000 1.010 390 K CA -0.448 55.914 56.287 0.126 0.000 0.940 390 K CB 0.111 32.661 32.500 0.083 0.000 0.983 390 K HN 0.506 nan 8.250 nan 0.000 0.475 391 L N 1.182 122.536 121.223 0.219 0.000 2.397 391 L HA 0.605 4.946 4.340 0.002 0.000 0.271 391 L C 0.035 177.122 176.870 0.362 0.000 1.148 391 L CA 0.089 55.071 54.840 0.237 0.000 0.825 391 L CB 0.392 42.506 42.059 0.091 0.000 1.117 391 L HN 0.971 nan 8.230 nan 0.000 0.456 392 W N 1.784 123.094 121.300 0.016 0.000 3.118 392 W HA 0.683 5.342 4.660 -0.001 0.000 0.328 392 W C 0.192 176.722 176.519 0.019 0.000 1.239 392 W CA -0.407 56.948 57.345 0.017 0.000 1.176 392 W CB 1.101 30.573 29.460 0.019 0.000 1.433 392 W HN 0.560 nan 8.180 nan 0.000 0.562 393 A N 0.891 123.729 122.820 0.029 0.000 1.908 393 A HA -0.223 4.098 4.320 0.002 0.000 0.218 393 A C 1.603 179.051 177.584 -0.227 0.000 1.181 393 A CA 2.158 54.149 52.037 -0.076 0.000 0.627 393 A CB -0.540 18.480 19.000 0.034 0.000 0.818 393 A HN 0.746 nan 8.150 nan 0.000 0.445 394 Q N -0.984 118.648 119.800 -0.279 0.000 2.403 394 Q HA 0.276 4.618 4.340 0.002 0.000 0.203 394 Q C 0.709 176.377 176.000 -0.553 0.000 0.932 394 Q CA -0.067 55.607 55.803 -0.215 0.000 0.945 394 Q CB -0.291 28.544 28.738 0.160 0.000 1.045 394 Q HN 0.788 nan 8.270 nan 0.000 0.511 395 M N 1.177 120.016 119.600 -1.269 0.000 2.248 395 M HA -0.010 4.471 4.480 0.002 0.000 0.345 395 M C -0.601 175.383 176.300 -0.526 0.000 1.243 395 M CA 0.237 54.741 55.300 -1.326 0.000 1.090 395 M CB 0.562 32.257 32.600 -1.509 0.000 1.683 395 M HN -0.008 nan 8.290 nan 0.000 0.450 396 Q N 5.403 125.019 119.800 -0.308 0.000 2.243 396 Q HA 0.557 4.898 4.340 0.002 0.000 0.252 396 Q C -0.969 174.975 176.000 -0.094 0.000 0.909 396 Q CA -0.138 55.583 55.803 -0.137 0.000 0.922 396 Q CB 1.814 30.527 28.738 -0.040 0.000 1.215 396 Q HN 0.866 nan 8.270 nan 0.000 0.427 397 I N 1.554 122.078 120.570 -0.077 0.000 2.680 397 I HA 0.327 4.498 4.170 0.002 0.000 0.291 397 I C -1.991 174.135 176.117 0.015 0.000 1.244 397 I CA -0.371 60.913 61.300 -0.026 0.000 1.042 397 I CB 2.055 40.011 38.000 -0.075 0.000 1.277 397 I HN 0.700 nan 8.210 nan 0.000 0.423 398 D N 4.839 125.293 120.400 0.090 0.000 2.609 398 D HA 0.305 4.946 4.640 0.002 0.000 0.239 398 D C -1.486 174.799 176.300 -0.024 0.000 1.229 398 D CA -0.903 53.145 54.000 0.079 0.000 0.808 398 D CB 1.297 42.083 40.800 -0.024 0.000 1.448 398 D HN 0.397 nan 8.370 nan 0.000 0.433 399 K N 0.359 120.583 120.400 -0.295 0.000 2.267 399 K HA 0.581 4.903 4.320 0.002 0.000 0.282 399 K C 0.259 176.719 176.600 -0.232 0.000 1.078 399 K CA -0.510 55.538 56.287 -0.398 0.000 0.903 399 K CB 0.972 33.008 32.500 -0.773 0.000 1.111 399 K HN 0.563 nan 8.250 nan 0.000 0.475 400 A N 2.918 125.641 122.820 -0.162 0.000 2.021 400 A HA 0.023 4.344 4.320 0.002 0.000 0.216 400 A C 0.454 177.953 177.584 -0.142 0.000 1.163 400 A CA 1.196 53.148 52.037 -0.142 0.000 0.676 400 A CB -0.037 18.878 19.000 -0.142 0.000 0.818 400 A HN 0.745 nan 8.150 nan 0.000 0.453 401 S N -2.748 112.866 115.700 -0.142 0.000 2.661 401 S HA 0.323 4.794 4.470 0.002 0.000 0.268 401 S C 0.152 174.684 174.600 -0.114 0.000 1.162 401 S CA -0.008 58.119 58.200 -0.121 0.000 0.817 401 S CB 0.226 63.360 63.200 -0.110 0.000 1.141 401 S HN 0.148 nan 8.310 nan 0.000 0.477 402 E N 0.503 120.650 120.200 -0.089 0.000 2.219 402 E HA -0.102 4.249 4.350 0.002 0.000 0.198 402 E C 0.787 177.355 176.600 -0.053 0.000 0.998 402 E CA 1.090 57.449 56.400 -0.069 0.000 0.818 402 E CB -0.119 29.551 29.700 -0.050 0.000 0.741 402 E HN 0.464 nan 8.360 nan 0.000 0.477 403 K N -0.168 120.201 120.400 -0.052 0.000 2.447 403 K HA 0.109 4.430 4.320 0.002 0.000 0.205 403 K C -0.386 176.200 176.600 -0.023 0.000 1.059 403 K CA -0.005 56.264 56.287 -0.028 0.000 1.065 403 K CB 1.337 33.823 32.500 -0.024 0.000 0.885 403 K HN -0.036 nan 8.250 nan 0.000 0.545 404 S N 0.089 115.761 115.700 -0.047 0.000 2.533 404 S HA 0.569 5.040 4.470 0.002 0.000 0.271 404 S C -0.769 173.806 174.600 -0.041 0.000 1.143 404 S CA -0.921 57.257 58.200 -0.037 0.000 0.891 404 S CB 1.505 64.655 63.200 -0.084 0.000 1.105 404 S HN 0.073 nan 8.310 nan 0.000 0.468 405 I N 1.942 122.520 120.570 0.013 0.000 2.509 405 I HA 0.528 4.699 4.170 0.002 0.000 0.293 405 I C 0.106 176.263 176.117 0.067 0.000 1.020 405 I CA -0.747 60.577 61.300 0.041 0.000 1.088 405 I CB 2.059 40.128 38.000 0.114 0.000 1.267 405 I HN 0.650 nan 8.210 nan 0.000 0.430 406 R N 7.392 127.925 120.500 0.056 0.000 2.265 406 R HA 0.718 5.060 4.340 0.002 0.000 0.319 406 R C -1.106 175.271 176.300 0.128 0.000 1.006 406 R CA -0.385 55.774 56.100 0.098 0.000 0.880 406 R CB 1.050 31.380 30.300 0.050 0.000 1.077 406 R HN 0.747 nan 8.270 nan 0.000 0.454 407 I N -0.014 120.674 120.570 0.198 0.000 2.969 407 I HA 0.551 4.722 4.170 0.002 0.000 0.307 407 I C -0.598 175.676 176.117 0.261 0.000 1.149 407 I CA -0.930 60.474 61.300 0.175 0.000 1.008 407 I CB 2.605 40.698 38.000 0.155 0.000 1.232 407 I HN 0.569 nan 8.210 nan 0.000 0.435 408 T N 1.440 116.112 114.554 0.197 0.000 2.929 408 T HA 0.904 5.255 4.350 0.002 0.000 0.284 408 T C -0.271 174.677 174.700 0.412 0.000 1.014 408 T CA -0.519 61.767 62.100 0.310 0.000 1.051 408 T CB 1.685 70.697 68.868 0.241 0.000 1.028 408 T HN 1.234 nan 8.240 nan 0.000 0.485 409 A N 2.512 125.684 122.820 0.585 0.000 2.594 409 A HA 0.668 4.989 4.320 0.002 0.000 0.295 409 A C -0.476 177.359 177.584 0.419 0.000 1.071 409 A CA -1.077 51.277 52.037 0.529 0.000 0.685 409 A CB 1.386 20.503 19.000 0.195 0.000 1.285 409 A HN 0.889 nan 8.150 nan 0.000 0.405 410 M N 1.593 121.315 119.600 0.203 0.000 2.217 410 M HA 0.301 4.782 4.480 0.002 0.000 0.354 410 M C -0.484 175.863 176.300 0.077 0.000 1.225 410 M CA 0.493 55.804 55.300 0.018 0.000 1.137 410 M CB 0.536 33.027 32.600 -0.182 0.000 1.576 410 M HN 0.815 nan 8.290 nan 0.000 0.461 411 D N 0.898 121.356 120.400 0.097 0.000 2.523 411 D HA 0.546 5.187 4.640 0.002 0.000 0.236 411 D C 0.038 176.376 176.300 0.064 0.000 1.094 411 D CA 0.636 54.709 54.000 0.123 0.000 0.942 411 D CB 1.268 42.234 40.800 0.277 0.000 1.447 411 D HN 0.836 nan 8.370 nan 0.000 0.479 412 T N -1.168 113.421 114.554 0.059 0.000 13.885 412 T HA -0.317 4.034 4.350 0.002 0.000 0.414 412 T C 0.953 175.659 174.700 0.010 0.000 1.445 412 T CA 1.512 63.631 62.100 0.031 0.000 2.305 412 T CB -1.657 67.228 68.868 0.029 0.000 2.728 412 T HN 0.684 nan 8.240 nan 0.000 0.311 413 E N 1.379 121.580 120.200 0.002 0.000 2.351 413 E HA 0.382 4.734 4.350 0.002 0.000 0.236 413 E C 0.463 177.052 176.600 -0.019 0.000 1.341 413 E CA 0.860 57.255 56.400 -0.009 0.000 1.579 413 E CB -1.682 28.012 29.700 -0.009 0.000 1.393 413 E HN 0.891 nan 8.360 nan 0.000 0.438 414 D N -1.494 118.893 120.400 -0.022 0.000 2.701 414 D HA -0.262 4.380 4.640 0.002 0.000 0.235 414 D C 1.584 177.859 176.300 -0.041 0.000 1.155 414 D CA 1.279 55.252 54.000 -0.044 0.000 0.649 414 D CB -1.509 39.250 40.800 -0.068 0.000 1.050 414 D HN 0.694 nan 8.370 nan 0.000 0.425 415 Q N -0.421 119.365 119.800 -0.023 0.000 2.172 415 Q HA 0.365 4.706 4.340 0.002 0.000 0.200 415 Q C 1.323 177.309 176.000 -0.022 0.000 0.964 415 Q CA 1.732 57.522 55.803 -0.021 0.000 0.855 415 Q CB 0.338 29.069 28.738 -0.012 0.000 0.918 415 Q HN 0.747 nan 8.270 nan 0.000 0.444 416 G N -2.673 106.117 108.800 -0.017 0.000 2.321 416 G HA2 0.430 4.392 3.960 0.002 0.000 0.296 416 G HA3 0.430 4.392 3.960 0.002 0.000 0.296 416 G C -1.552 173.362 174.900 0.023 0.000 1.287 416 G CA -0.013 45.081 45.100 -0.011 0.000 0.846 416 G HN 0.533 nan 8.290 nan 0.000 0.508 417 V N 0.857 120.805 119.914 0.056 0.000 2.539 417 V HA 0.574 4.695 4.120 0.002 0.000 0.292 417 V C 0.203 176.380 176.094 0.139 0.000 1.045 417 V CA -0.262 62.125 62.300 0.145 0.000 0.945 417 V CB 1.394 33.349 31.823 0.220 0.000 0.993 417 V HN 0.675 nan 8.190 nan 0.000 0.464 418 K N 2.401 122.920 120.400 0.197 0.000 2.350 418 K HA 0.723 5.044 4.320 0.002 0.000 0.241 418 K C -1.442 175.154 176.600 -0.007 0.000 0.994 418 K CA -0.883 55.405 56.287 0.001 0.000 0.839 418 K CB 2.517 34.887 32.500 -0.217 0.000 1.244 418 K HN 0.366 nan 8.250 nan 0.000 0.443 419 V N 2.554 122.366 119.914 -0.170 0.000 2.439 419 V HA 0.401 4.522 4.120 0.002 0.000 0.282 419 V C -0.807 175.177 176.094 -0.182 0.000 1.039 419 V CA -0.358 61.924 62.300 -0.030 0.000 0.913 419 V CB 0.194 32.025 31.823 0.013 0.000 0.983 419 V HN 0.502 nan 8.190 nan 0.000 0.460 420 F N 4.239 124.378 119.950 0.315 0.000 2.593 420 F HA 0.706 5.234 4.527 0.002 0.000 0.320 420 F C -0.393 175.664 175.800 0.428 0.000 1.060 420 F CA -0.968 57.277 58.000 0.408 0.000 0.940 420 F CB 1.849 41.006 39.000 0.261 0.000 1.268 420 F HN 0.218 nan 8.300 nan 0.000 0.475 421 L N 2.892 124.498 121.223 0.638 0.000 2.356 421 L HA 0.583 4.924 4.340 0.002 0.000 0.277 421 L C -0.946 176.146 176.870 0.370 0.000 0.996 421 L CA -0.508 54.523 54.840 0.318 0.000 0.822 421 L CB 1.362 43.396 42.059 -0.041 0.000 1.256 421 L HN 0.420 nan 8.230 nan 0.000 0.413 422 I N 3.221 123.932 120.570 0.235 0.000 2.354 422 I HA 0.322 4.493 4.170 0.002 0.000 0.286 422 I C -0.100 176.109 176.117 0.154 0.000 1.007 422 I CA -0.258 61.161 61.300 0.199 0.000 1.167 422 I CB 1.610 39.692 38.000 0.137 0.000 1.320 422 I HN 0.532 nan 8.210 nan 0.000 0.458 423 S N 5.260 121.080 115.700 0.201 0.000 2.437 423 S HA 0.893 5.364 4.470 0.002 0.000 0.305 423 S C -0.389 174.276 174.600 0.108 0.000 1.109 423 S CA -0.201 58.087 58.200 0.148 0.000 1.099 423 S CB 1.112 64.443 63.200 0.218 0.000 1.004 423 S HN 0.748 nan 8.310 nan 0.000 0.475 424 A N 2.983 125.843 122.820 0.066 0.000 2.534 424 A HA 0.829 5.150 4.320 0.002 0.000 0.300 424 A C -0.060 177.544 177.584 0.033 0.000 1.223 424 A CA -0.478 51.589 52.037 0.050 0.000 0.666 424 A CB 0.316 19.344 19.000 0.047 0.000 1.316 424 A HN 1.271 nan 8.150 nan 0.000 0.468 425 S N -0.028 115.689 115.700 0.027 0.000 2.580 425 S HA 0.264 4.735 4.470 0.002 0.000 0.266 425 S C 0.995 175.605 174.600 0.015 0.000 1.354 425 S CA 0.413 58.624 58.200 0.019 0.000 1.008 425 S CB 0.820 64.031 63.200 0.018 0.000 0.898 425 S HN 0.905 nan 8.310 nan 0.000 0.555 426 S N 0.993 116.697 115.700 0.008 0.000 2.383 426 S HA -0.124 4.347 4.470 0.002 0.000 0.229 426 S C 1.822 176.430 174.600 0.013 0.000 1.030 426 S CA 1.302 59.504 58.200 0.003 0.000 1.002 426 S CB -0.404 62.795 63.200 -0.003 0.000 0.829 426 S HN 0.752 nan 8.310 nan 0.000 0.467 427 K N 0.752 121.162 120.400 0.017 0.000 2.025 427 K HA -0.113 4.208 4.320 0.002 0.000 0.207 427 K C 1.422 178.042 176.600 0.033 0.000 1.049 427 K CA 1.467 57.769 56.287 0.023 0.000 0.933 427 K CB -0.183 32.329 32.500 0.020 0.000 0.714 427 K HN 0.195 nan 8.250 nan 0.000 0.438 428 D N -0.084 120.335 120.400 0.032 0.000 2.144 428 D HA -0.100 4.541 4.640 0.002 0.000 0.200 428 D C 1.767 178.098 176.300 0.051 0.000 0.978 428 D CA 1.161 55.184 54.000 0.039 0.000 0.833 428 D CB -0.292 40.529 40.800 0.034 0.000 0.961 428 D HN 0.217 nan 8.370 nan 0.000 0.470 429 T N -0.028 114.554 114.554 0.047 0.000 2.708 429 T HA -0.094 4.258 4.350 0.002 0.000 0.266 429 T C 2.022 176.774 174.700 0.086 0.000 1.037 429 T CA 1.534 63.667 62.100 0.056 0.000 1.146 429 T CB -0.699 68.184 68.868 0.024 0.000 0.865 429 T HN 0.254 nan 8.240 nan 0.000 0.435 430 G N 1.340 110.182 108.800 0.070 0.000 2.440 430 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 430 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 430 G C 1.632 176.614 174.900 0.137 0.000 1.154 430 G CA 0.638 45.799 45.100 0.101 0.000 0.767 430 G HN 0.356 nan 8.290 nan 0.000 0.552 431 Q N -0.298 119.561 119.800 0.098 0.000 2.046 431 Q HA -0.019 4.322 4.340 0.002 0.000 0.200 431 Q C 2.620 178.678 176.000 0.096 0.000 0.975 431 Q CA 0.825 56.681 55.803 0.088 0.000 0.836 431 Q CB -0.783 27.991 28.738 0.060 0.000 0.896 431 Q HN 0.462 nan 8.270 nan 0.000 0.428 432 L N 0.031 121.311 121.223 0.095 0.000 2.017 432 L HA -0.189 4.152 4.340 0.002 0.000 0.208 432 L C 2.316 179.249 176.870 0.105 0.000 1.073 432 L CA 1.710 56.602 54.840 0.087 0.000 0.745 432 L CB -0.939 41.169 42.059 0.082 0.000 0.894 432 L HN 0.169 nan 8.230 nan 0.000 0.432 433 Y N 0.206 120.522 120.300 0.026 0.000 2.128 433 Y HA -0.266 4.287 4.550 0.003 0.000 0.284 433 Y C 2.386 178.308 175.900 0.037 0.000 1.154 433 Y CA 2.024 60.133 58.100 0.015 0.000 1.149 433 Y CB -0.690 37.768 38.460 -0.003 0.000 0.976 433 Y HN 0.255 nan 8.280 nan 0.000 0.505 434 A N 0.451 123.310 122.820 0.064 0.000 1.877 434 A HA -0.116 4.205 4.320 0.002 0.000 0.216 434 A C 2.454 180.084 177.584 0.076 0.000 1.186 434 A CA 2.024 54.094 52.037 0.055 0.000 0.620 434 A CB -1.576 17.568 19.000 0.240 0.000 0.822 434 A HN 0.624 nan 8.150 nan 0.000 0.443 435 A N -0.273 122.585 122.820 0.063 0.000 1.883 435 A HA -0.091 4.230 4.320 0.002 0.000 0.217 435 A C 2.214 179.796 177.584 -0.003 0.000 1.186 435 A CA 1.681 53.746 52.037 0.047 0.000 0.624 435 A CB -0.609 18.414 19.000 0.038 0.000 0.822 435 A HN 0.482 nan 8.150 nan 0.000 0.444 436 L N -2.084 119.107 121.223 -0.054 0.000 2.068 436 L HA -0.129 4.212 4.340 0.002 0.000 0.204 436 L C 2.665 179.455 176.870 -0.134 0.000 1.076 436 L CA 1.548 56.340 54.840 -0.079 0.000 0.753 436 L CB -0.846 41.170 42.059 -0.072 0.000 0.910 436 L HN 0.655 nan 8.230 nan 0.000 0.439 437 H N -0.290 118.511 119.070 -0.449 0.000 2.352 437 H HA -0.227 4.331 4.556 0.003 0.000 0.299 437 H C 2.197 177.274 175.328 -0.418 0.000 1.097 437 H CA 2.114 57.812 56.048 -0.584 0.000 1.311 437 H CB 0.150 29.271 29.762 -1.067 0.000 1.377 437 H HN 0.442 nan 8.280 nan 0.000 0.504 438 H N -0.537 118.376 119.070 -0.262 0.000 2.470 438 H HA 0.043 4.600 4.556 0.001 0.000 0.289 438 H C 2.529 177.767 175.328 -0.151 0.000 1.033 438 H CA 0.626 56.514 56.048 -0.267 0.000 1.331 438 H CB 0.260 29.900 29.762 -0.203 0.000 1.414 438 H HN 0.247 nan 8.280 nan 0.000 0.545 439 R N 0.158 120.654 120.500 -0.007 0.000 2.090 439 R HA -0.043 4.298 4.340 0.002 0.000 0.228 439 R C 1.956 178.238 176.300 -0.030 0.000 1.110 439 R CA 1.184 57.278 56.100 -0.011 0.000 0.973 439 R CB -0.078 30.218 30.300 -0.005 0.000 0.869 439 R HN 0.299 nan 8.270 nan 0.000 0.440 440 I N 0.736 121.271 120.570 -0.057 0.000 2.315 440 I HA -0.268 3.903 4.170 0.002 0.000 0.248 440 I C 2.123 178.208 176.117 -0.053 0.000 1.117 440 I CA 1.098 62.357 61.300 -0.068 0.000 1.404 440 I CB -0.159 37.782 38.000 -0.098 0.000 1.071 440 I HN 0.144 nan 8.210 nan 0.000 0.419 441 L N 0.485 121.669 121.223 -0.064 0.000 2.012 441 L HA -0.268 4.073 4.340 0.002 0.000 0.210 441 L C 2.869 179.720 176.870 -0.033 0.000 1.073 441 L CA 1.630 56.435 54.840 -0.059 0.000 0.748 441 L CB -0.792 41.197 42.059 -0.117 0.000 0.891 441 L HN 0.272 nan 8.230 nan 0.000 0.431 442 A N -0.059 122.745 122.820 -0.027 0.000 1.908 442 A HA -0.183 4.138 4.320 0.002 0.000 0.218 442 A C 2.233 179.815 177.584 -0.004 0.000 1.181 442 A CA 1.499 53.529 52.037 -0.013 0.000 0.627 442 A CB -0.713 18.282 19.000 -0.009 0.000 0.818 442 A HN 0.384 nan 8.150 nan 0.000 0.445 443 L N -1.284 119.936 121.223 -0.004 0.000 2.093 443 L HA -0.157 4.184 4.340 0.002 0.000 0.208 443 L C 2.769 179.645 176.870 0.011 0.000 1.085 443 L CA 1.283 56.130 54.840 0.011 0.000 0.755 443 L CB -0.398 41.670 42.059 0.016 0.000 0.904 443 L HN 0.344 nan 8.230 nan 0.000 0.435 444 R N -0.305 120.192 120.500 -0.004 0.000 2.189 444 R HA -0.091 4.250 4.340 0.002 0.000 0.223 444 R C 2.369 178.672 176.300 0.006 0.000 1.092 444 R CA 1.335 57.434 56.100 -0.001 0.000 0.989 444 R CB -0.200 30.093 30.300 -0.012 0.000 0.876 444 R HN 0.420 nan 8.270 nan 0.000 0.457 445 S N 0.011 115.712 115.700 0.003 0.000 2.562 445 S HA 0.071 4.542 4.470 0.002 0.000 0.221 445 S C 1.605 176.210 174.600 0.009 0.000 0.975 445 S CA -0.101 58.101 58.200 0.004 0.000 0.918 445 S CB 0.195 63.394 63.200 -0.001 0.000 0.772 445 S HN 0.160 nan 8.310 nan 0.000 0.531 446 R N 1.351 121.859 120.500 0.013 0.000 2.075 446 R HA 0.259 4.600 4.340 0.002 0.000 0.220 446 R C 1.145 177.458 176.300 0.021 0.000 1.118 446 R CA 0.484 56.594 56.100 0.017 0.000 0.986 446 R CB -1.347 28.966 30.300 0.022 0.000 0.884 446 R HN 0.362 nan 8.270 nan 0.000 0.439 447 V N 0.000 119.930 119.914 0.027 0.000 2.409 447 V HA 0.000 4.121 4.120 0.002 0.000 0.244 447 V CA 0.000 62.319 62.300 0.031 0.000 1.235 447 V CB 0.000 31.845 31.823 0.037 0.000 1.184 447 V HN 0.000 nan 8.190 nan 0.000 0.556