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 2e3p_1_B DATA FIRST_RESID 365 DATA SEQUENCE HRFVQKVEEM VQNHMTYSLQ DVGGDANWQL VVEEGEMKVY RREVEENGIV DATA SEQUENCE LDPLKATHAV KGVTGHEVCN YFWNVDVRND WETTIENFHV VETLADNAII DATA SEQUENCE IYQTHKRVWP ASQRDVLYLS VIRKIPALTE NDPETWIVCN FSVDHDSAPL DATA SEQUENCE NNRCVRAKIN VAMICQTLVS PPXXXQEISR DNILCKITYV ANVNPGGWAP DATA SEQUENCE ASVLRAVAKR EYPKFLKRFT SYVQEKTAGK PILF 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 365 H HA 0.000 nan 4.556 nan 0.000 0.296 365 H C 0.000 175.379 175.328 0.086 0.000 0.993 365 H CA 0.000 56.111 56.048 0.105 0.000 1.023 365 H CB 0.000 29.859 29.762 0.162 0.000 1.292 366 R N -0.006 120.603 120.500 0.182 0.000 2.280 366 R HA 0.054 4.394 4.340 -0.000 0.000 0.207 366 R C -0.304 175.920 176.300 -0.127 0.000 1.043 366 R CA 1.460 57.528 56.100 -0.053 0.000 1.006 366 R CB -0.177 30.012 30.300 -0.185 0.000 0.885 366 R HN 0.355 nan 8.270 nan 0.000 0.467 367 F N 0.265 120.389 119.950 0.289 0.000 2.664 367 F HA 0.214 4.741 4.527 -0.000 0.000 0.303 367 F C 1.781 177.679 175.800 0.162 0.000 1.092 367 F CA -0.442 57.732 58.000 0.289 0.000 1.305 367 F CB 0.628 39.881 39.000 0.421 0.000 1.054 367 F HN -0.233 nan 8.300 nan 0.000 0.565 368 V N 0.068 119.955 119.914 -0.045 0.000 2.252 368 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 368 V C 2.294 178.416 176.094 0.046 0.000 1.056 368 V CA 2.123 64.350 62.300 -0.121 0.000 1.022 368 V CB -0.563 31.097 31.823 -0.273 0.000 0.641 368 V HN 0.391 nan 8.190 nan 0.000 0.445 369 Q N -0.471 119.352 119.800 0.038 0.000 2.084 369 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 369 Q C 2.346 178.396 176.000 0.083 0.000 0.978 369 Q CA 1.717 57.546 55.803 0.044 0.000 0.844 369 Q CB -0.244 28.505 28.738 0.018 0.000 0.898 369 Q HN 0.471 nan 8.270 nan 0.000 0.426 370 K N 0.860 121.357 120.400 0.162 0.000 2.057 370 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 370 K C 1.869 178.542 176.600 0.123 0.000 1.049 370 K CA 1.025 57.418 56.287 0.178 0.000 0.931 370 K CB -0.488 32.247 32.500 0.391 0.000 0.714 370 K HN -0.006 nan 8.250 nan 0.000 0.440 371 V N 1.131 121.219 119.914 0.290 0.000 2.287 371 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 371 V C 2.120 178.288 176.094 0.123 0.000 1.053 371 V CA 2.240 64.713 62.300 0.287 0.000 1.027 371 V CB -0.547 31.505 31.823 0.382 0.000 0.646 371 V HN 0.366 nan 8.190 nan 0.000 0.447 372 E N -0.218 120.037 120.200 0.092 0.000 2.110 372 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 372 E C 2.222 178.829 176.600 0.012 0.000 0.988 372 E CA 1.391 57.818 56.400 0.045 0.000 0.804 372 E CB -0.303 29.414 29.700 0.029 0.000 0.745 372 E HN 0.697 nan 8.360 nan 0.000 0.458 373 E N -0.386 119.809 120.200 -0.008 0.000 2.051 373 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 373 E C 1.836 178.390 176.600 -0.077 0.000 0.991 373 E CA 1.119 57.495 56.400 -0.039 0.000 0.799 373 E CB 0.005 29.676 29.700 -0.048 0.000 0.748 373 E HN 0.178 nan 8.360 nan 0.000 0.449 374 M N 0.395 119.904 119.600 -0.150 0.000 2.132 374 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 374 M C 2.403 178.722 176.300 0.032 0.000 1.065 374 M CA 0.829 56.018 55.300 -0.186 0.000 1.122 374 M CB -0.463 31.822 32.600 -0.525 0.000 1.365 374 M HN 0.110 nan 8.290 nan 0.000 0.411 375 V N 0.267 120.227 119.914 0.077 0.000 2.307 375 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 375 V C 2.520 178.667 176.094 0.088 0.000 1.045 375 V CA 1.424 63.803 62.300 0.131 0.000 1.024 375 V CB -0.675 31.207 31.823 0.098 0.000 0.651 375 V HN 0.433 nan 8.190 nan 0.000 0.449 376 Q N -0.050 119.769 119.800 0.032 0.000 2.119 376 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 376 Q C 2.169 178.167 176.000 -0.002 0.000 0.972 376 Q CA 1.247 57.052 55.803 0.003 0.000 0.847 376 Q CB -0.677 28.053 28.738 -0.013 0.000 0.903 376 Q HN 0.606 nan 8.270 nan 0.000 0.433 377 N N 0.144 118.846 118.700 0.003 0.000 2.120 377 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 377 N C 1.649 177.173 175.510 0.024 0.000 1.024 377 N CA 0.962 54.039 53.050 0.045 0.000 0.852 377 N CB -0.354 38.117 38.487 -0.026 0.000 1.003 377 N HN 0.400 nan 8.380 nan 0.000 0.424 378 H N 0.163 119.270 119.070 0.062 0.000 2.321 378 H HA 0.027 4.583 4.556 -0.000 0.000 0.300 378 H C 1.863 177.196 175.328 0.009 0.000 1.087 378 H CA 1.007 57.083 56.048 0.047 0.000 1.319 378 H CB 0.035 29.818 29.762 0.036 0.000 1.379 378 H HN 0.169 nan 8.280 nan 0.000 0.501 379 M N 0.056 119.716 119.600 0.100 0.000 2.213 379 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 379 M C 2.118 178.377 176.300 -0.069 0.000 1.062 379 M CA 1.025 56.332 55.300 0.013 0.000 1.105 379 M CB -1.028 31.566 32.600 -0.010 0.000 1.385 379 M HN 0.141 nan 8.290 nan 0.000 0.417 380 T N -0.794 113.672 114.554 -0.146 0.000 2.809 380 T HA -0.065 4.285 4.350 -0.000 0.000 0.260 380 T C 1.479 175.904 174.700 -0.458 0.000 1.039 380 T CA 1.217 63.088 62.100 -0.381 0.000 1.141 380 T CB -0.105 68.392 68.868 -0.618 0.000 0.869 380 T HN 0.284 nan 8.240 nan 0.000 0.437 381 Y N 0.445 120.721 120.300 -0.040 0.000 2.558 381 Y HA 0.321 4.871 4.550 -0.000 0.000 0.273 381 Y C 2.717 178.590 175.900 -0.045 0.000 1.100 381 Y CA -0.088 57.982 58.100 -0.049 0.000 1.276 381 Y CB -0.000 38.422 38.460 -0.063 0.000 1.196 381 Y HN 0.056 nan 8.280 nan 0.000 0.527 382 S N 0.074 115.851 115.700 0.128 0.000 2.489 382 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 382 S C 1.472 176.071 174.600 -0.001 0.000 0.995 382 S CA 0.792 59.045 58.200 0.088 0.000 0.934 382 S CB -0.166 63.159 63.200 0.207 0.000 0.771 382 S HN 0.212 nan 8.310 nan 0.000 0.522 383 L N 1.156 122.371 121.223 -0.014 0.000 2.567 383 L HA 0.207 4.547 4.340 -0.000 0.000 0.225 383 L C 0.707 177.532 176.870 -0.076 0.000 1.119 383 L CA 0.533 55.345 54.840 -0.046 0.000 0.871 383 L CB -0.325 41.713 42.059 -0.035 0.000 1.036 383 L HN 0.173 nan 8.230 nan 0.000 0.459 384 Q N 0.942 120.697 119.800 -0.076 0.000 2.286 384 Q HA 0.054 4.394 4.340 -0.000 0.000 0.267 384 Q C -0.623 175.286 176.000 -0.151 0.000 1.028 384 Q CA -0.297 55.453 55.803 -0.089 0.000 0.901 384 Q CB 0.630 29.340 28.738 -0.046 0.000 1.183 384 Q HN 0.107 nan 8.270 nan 0.000 0.392 385 D N 1.717 122.025 120.400 -0.153 0.000 2.425 385 D HA 0.022 4.662 4.640 -0.000 0.000 0.247 385 D C 0.509 176.665 176.300 -0.241 0.000 1.147 385 D CA 0.130 54.001 54.000 -0.216 0.000 0.879 385 D CB 1.148 41.853 40.800 -0.157 0.000 1.179 385 D HN 0.382 nan 8.370 nan 0.000 0.456 386 V N 0.139 119.820 119.914 -0.388 0.000 3.070 386 V HA 0.370 4.490 4.120 -0.000 0.000 0.345 386 V C 1.613 177.537 176.094 -0.283 0.000 1.403 386 V CA 0.026 62.106 62.300 -0.366 0.000 1.155 386 V CB 0.565 32.028 31.823 -0.600 0.000 1.140 386 V HN 0.494 nan 8.190 nan 0.000 0.505 387 G N 1.588 110.240 108.800 -0.246 0.000 2.470 387 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.220 387 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.220 387 G C 1.377 176.267 174.900 -0.016 0.000 1.121 387 G CA 0.870 45.895 45.100 -0.126 0.000 0.766 387 G HN 0.742 nan 8.290 nan 0.000 0.553 388 G N -0.225 108.564 108.800 -0.019 0.000 2.470 388 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.220 388 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.220 388 G C 0.489 175.420 174.900 0.051 0.000 1.121 388 G CA 0.521 45.630 45.100 0.016 0.000 0.766 388 G HN 0.398 nan 8.290 nan 0.000 0.553 389 D N 0.369 120.821 120.400 0.088 0.000 2.339 389 D HA 0.481 5.121 4.640 -0.000 0.000 0.241 389 D C 1.418 177.818 176.300 0.166 0.000 1.183 389 D CA 0.014 54.101 54.000 0.146 0.000 0.859 389 D CB 1.320 42.276 40.800 0.259 0.000 1.067 389 D HN 0.005 nan 8.370 nan 0.000 0.484 390 A N 4.294 127.179 122.820 0.108 0.000 2.070 390 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 390 A C 1.780 179.421 177.584 0.094 0.000 1.159 390 A CA 1.103 53.198 52.037 0.097 0.000 0.656 390 A CB -0.497 18.539 19.000 0.061 0.000 0.800 390 A HN 0.760 nan 8.150 nan 0.000 0.453 391 N N -2.018 116.723 118.700 0.067 0.000 2.381 391 N HA -0.118 4.622 4.740 -0.000 0.000 0.182 391 N C -0.311 175.163 175.510 -0.060 0.000 1.025 391 N CA 0.303 53.342 53.050 -0.019 0.000 0.888 391 N CB -0.078 38.359 38.487 -0.083 0.000 0.965 391 N HN 0.675 nan 8.380 nan 0.000 0.438 392 W N 2.788 124.106 121.300 0.030 0.000 2.365 392 W HA 0.199 4.859 4.660 -0.000 0.000 0.371 392 W C -0.168 176.427 176.519 0.126 0.000 1.006 392 W CA -0.623 56.756 57.345 0.056 0.000 1.528 392 W CB 0.224 29.685 29.460 0.001 0.000 1.497 392 W HN -0.065 nan 8.180 nan 0.000 0.367 393 Q N 2.603 122.581 119.800 0.297 0.000 2.243 393 Q HA 0.290 4.630 4.340 -0.000 0.000 0.252 393 Q C -0.461 175.695 176.000 0.259 0.000 0.909 393 Q CA -1.288 54.654 55.803 0.232 0.000 0.922 393 Q CB 1.993 30.793 28.738 0.103 0.000 1.215 393 Q HN 0.273 nan 8.270 nan 0.000 0.427 394 L N 3.947 125.269 121.223 0.165 0.000 2.456 394 L HA 0.002 4.341 4.340 -0.000 0.000 0.277 394 L C 0.455 177.285 176.870 -0.067 0.000 1.124 394 L CA 0.431 55.211 54.840 -0.100 0.000 0.880 394 L CB 0.760 42.723 42.059 -0.160 0.000 1.192 394 L HN 0.685 nan 8.230 nan 0.000 0.463 395 V N 3.385 123.251 119.914 -0.079 0.000 3.263 395 V HA 0.364 4.484 4.120 -0.000 0.000 0.248 395 V C 0.369 176.434 176.094 -0.049 0.000 1.145 395 V CA 0.369 62.650 62.300 -0.031 0.000 1.107 395 V CB 0.342 32.172 31.823 0.011 0.000 0.797 395 V HN 0.395 nan 8.190 nan 0.000 0.467 396 V N 0.998 120.856 119.914 -0.093 0.000 2.733 396 V HA 0.620 4.740 4.120 -0.000 0.000 0.306 396 V C -1.043 174.969 176.094 -0.138 0.000 1.084 396 V CA -0.450 61.800 62.300 -0.083 0.000 0.905 396 V CB 1.931 33.728 31.823 -0.044 0.000 1.010 396 V HN 0.526 nan 8.190 nan 0.000 0.424 397 E N 3.011 123.142 120.200 -0.114 0.000 2.278 397 E HA 0.559 4.909 4.350 -0.000 0.000 0.272 397 E C -1.452 175.090 176.600 -0.097 0.000 0.890 397 E CA -0.462 55.861 56.400 -0.129 0.000 0.770 397 E CB 2.176 31.803 29.700 -0.122 0.000 1.212 397 E HN 0.817 nan 8.360 nan 0.000 0.415 398 E N 3.781 123.913 120.200 -0.114 0.000 2.294 398 E HA 0.428 4.778 4.350 -0.000 0.000 0.272 398 E C 0.188 176.732 176.600 -0.094 0.000 0.896 398 E CA 0.167 56.514 56.400 -0.088 0.000 0.802 398 E CB 1.099 30.753 29.700 -0.077 0.000 1.267 398 E HN 0.833 nan 8.360 nan 0.000 0.406 399 G N 4.374 113.141 108.800 -0.055 0.000 2.583 399 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.292 399 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.292 399 G C 0.582 175.458 174.900 -0.039 0.000 1.203 399 G CA 0.446 45.528 45.100 -0.030 0.000 0.987 399 G HN 0.629 nan 8.290 nan 0.000 0.554 400 E N 0.647 120.845 120.200 -0.003 0.000 2.502 400 E HA 0.107 4.457 4.350 -0.000 0.000 0.194 400 E C 1.406 177.944 176.600 -0.104 0.000 1.062 400 E CA 0.192 56.606 56.400 0.025 0.000 0.867 400 E CB 0.095 29.884 29.700 0.148 0.000 0.888 400 E HN 0.520 nan 8.360 nan 0.000 0.510 401 M N 1.498 120.874 119.600 -0.373 0.000 2.144 401 M HA 0.158 4.638 4.480 -0.000 0.000 0.356 401 M C -0.863 175.271 176.300 -0.276 0.000 1.217 401 M CA 0.056 55.005 55.300 -0.583 0.000 1.087 401 M CB 0.512 32.596 32.600 -0.861 0.000 1.609 401 M HN -0.333 nan 8.290 nan 0.000 0.467 402 K N 4.397 124.679 120.400 -0.198 0.000 2.397 402 K HA 0.605 4.925 4.320 -0.000 0.000 0.253 402 K C -1.631 174.824 176.600 -0.242 0.000 0.932 402 K CA -0.825 55.315 56.287 -0.245 0.000 0.795 402 K CB 2.694 35.067 32.500 -0.212 0.000 1.159 402 K HN 0.502 nan 8.250 nan 0.000 0.424 403 V N 3.917 123.642 119.914 -0.315 0.000 2.444 403 V HA 0.393 4.513 4.120 -0.000 0.000 0.294 403 V C -1.143 174.820 176.094 -0.218 0.000 1.022 403 V CA -0.903 61.314 62.300 -0.138 0.000 0.850 403 V CB 0.537 32.342 31.823 -0.029 0.000 0.992 403 V HN 0.611 nan 8.190 nan 0.000 0.426 404 Y N 3.429 123.802 120.300 0.122 0.000 2.487 404 Y HA 0.813 5.362 4.550 -0.000 0.000 0.337 404 Y C 0.284 176.368 175.900 0.308 0.000 1.076 404 Y CA -0.835 57.404 58.100 0.230 0.000 1.115 404 Y CB 1.902 40.537 38.460 0.291 0.000 1.235 404 Y HN 0.562 nan 8.280 nan 0.000 0.468 405 R N 1.762 122.498 120.500 0.394 0.000 2.584 405 R HA 0.523 4.863 4.340 -0.000 0.000 0.276 405 R C -1.725 174.449 176.300 -0.210 0.000 1.046 405 R CA -0.950 55.205 56.100 0.092 0.000 0.906 405 R CB 1.708 32.026 30.300 0.030 0.000 1.215 405 R HN 0.867 nan 8.270 nan 0.000 0.449 406 R N 2.858 122.936 120.500 -0.703 0.000 2.310 406 R HA 0.214 4.554 4.340 -0.000 0.000 0.324 406 R C -0.922 175.120 176.300 -0.430 0.000 0.955 406 R CA -0.439 55.186 56.100 -0.791 0.000 0.830 406 R CB 1.251 30.671 30.300 -1.468 0.000 1.154 406 R HN 0.629 nan 8.270 nan 0.000 0.458 407 E N 2.889 122.933 120.200 -0.260 0.000 2.324 407 E HA 0.152 4.502 4.350 -0.000 0.000 0.271 407 E C -0.951 175.553 176.600 -0.160 0.000 1.028 407 E CA -0.040 56.261 56.400 -0.166 0.000 0.890 407 E CB 1.517 31.154 29.700 -0.104 0.000 1.004 407 E HN 0.227 nan 8.360 nan 0.000 0.431 408 V N 4.014 123.848 119.914 -0.133 0.000 2.567 408 V HA 0.124 4.244 4.120 -0.000 0.000 0.298 408 V C -0.397 175.652 176.094 -0.075 0.000 1.047 408 V CA -0.790 61.444 62.300 -0.108 0.000 0.880 408 V CB 1.847 33.597 31.823 -0.122 0.000 1.009 408 V HN 0.601 nan 8.190 nan 0.000 0.429 409 E N 4.735 124.902 120.200 -0.054 0.000 2.158 409 E HA 0.406 4.756 4.350 -0.000 0.000 0.271 409 E C -1.067 175.520 176.600 -0.022 0.000 0.911 409 E CA -0.445 55.934 56.400 -0.034 0.000 0.767 409 E CB 2.061 31.748 29.700 -0.021 0.000 1.120 409 E HN 0.821 nan 8.360 nan 0.000 0.405 410 E N 4.613 124.805 120.200 -0.013 0.000 2.182 410 E HA 0.217 4.567 4.350 -0.000 0.000 0.258 410 E C -0.714 175.893 176.600 0.013 0.000 0.879 410 E CA -0.489 55.908 56.400 -0.005 0.000 0.754 410 E CB 0.288 29.981 29.700 -0.011 0.000 1.162 410 E HN 0.520 nan 8.360 nan 0.000 0.419 411 N N 3.553 122.263 118.700 0.018 0.000 2.721 411 N HA -0.244 4.496 4.740 -0.000 0.000 0.249 411 N C 0.619 176.163 175.510 0.057 0.000 1.072 411 N CA 1.520 54.589 53.050 0.030 0.000 0.710 411 N CB -1.372 37.131 38.487 0.026 0.000 0.993 411 N HN 0.963 nan 8.380 nan 0.000 0.547 412 G N -1.378 107.460 108.800 0.064 0.000 2.241 412 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 412 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 412 G C 0.129 175.094 174.900 0.108 0.000 0.998 412 G CA 0.264 45.436 45.100 0.120 0.000 0.621 412 G HN 0.465 nan 8.290 nan 0.000 0.519 413 I N 2.047 122.652 120.570 0.057 0.000 2.325 413 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 413 I C 0.723 176.819 176.117 -0.035 0.000 1.019 413 I CA -0.835 60.471 61.300 0.009 0.000 1.302 413 I CB 1.623 39.636 38.000 0.023 0.000 1.401 413 I HN -0.123 nan 8.210 nan 0.000 0.485 414 V N 7.962 127.826 119.914 -0.083 0.000 2.439 414 V HA 0.058 4.178 4.120 -0.000 0.000 0.271 414 V C 1.002 177.057 176.094 -0.064 0.000 1.040 414 V CA 0.259 62.508 62.300 -0.084 0.000 1.002 414 V CB 0.880 32.631 31.823 -0.121 0.000 1.000 414 V HN 0.668 nan 8.190 nan 0.000 0.477 415 L N 2.019 123.209 121.223 -0.055 0.000 2.642 415 L HA 0.277 4.617 4.340 -0.000 0.000 0.233 415 L C 0.360 177.201 176.870 -0.049 0.000 1.077 415 L CA -0.195 54.619 54.840 -0.043 0.000 0.879 415 L CB 0.012 42.047 42.059 -0.040 0.000 1.151 415 L HN 0.544 nan 8.230 nan 0.000 0.495 416 D N 1.923 122.279 120.400 -0.074 0.000 4.847 416 D HA -0.131 4.509 4.640 -0.000 0.000 0.182 416 D C -2.189 174.053 176.300 -0.097 0.000 1.235 416 D CA 0.447 54.386 54.000 -0.101 0.000 0.808 416 D CB -0.550 40.212 40.800 -0.063 0.000 1.100 416 D HN 0.109 nan 8.370 nan 0.000 0.586 417 P HA 0.052 nan 4.420 nan 0.000 0.264 417 P C -0.014 177.287 177.300 0.001 0.000 1.183 417 P CA -0.161 62.911 63.100 -0.047 0.000 0.763 417 P CB 0.560 32.232 31.700 -0.046 0.000 0.807 418 L N 3.506 124.787 121.223 0.095 0.000 2.365 418 L HA 0.626 4.966 4.340 -0.000 0.000 0.273 418 L C -0.396 176.601 176.870 0.211 0.000 1.000 418 L CA -0.479 54.418 54.840 0.094 0.000 0.819 418 L CB 1.577 43.447 42.059 -0.314 0.000 1.284 418 L HN 0.176 nan 8.230 nan 0.000 0.418 419 K N 4.068 124.664 120.400 0.326 0.000 2.513 419 K HA 0.868 5.188 4.320 -0.000 0.000 0.251 419 K C -1.887 174.878 176.600 0.275 0.000 0.939 419 K CA -0.472 55.918 56.287 0.171 0.000 0.793 419 K CB 1.934 34.357 32.500 -0.128 0.000 1.241 419 K HN 0.709 nan 8.250 nan 0.000 0.431 420 A N 1.791 124.764 122.820 0.256 0.000 2.454 420 A HA 0.723 5.043 4.320 -0.000 0.000 0.302 420 A C -0.881 176.825 177.584 0.203 0.000 1.079 420 A CA -0.711 51.477 52.037 0.250 0.000 0.731 420 A CB 1.613 20.728 19.000 0.191 0.000 1.299 420 A HN 0.736 nan 8.150 nan 0.000 0.413 421 T N -0.901 113.762 114.554 0.182 0.000 2.887 421 T HA 0.776 5.126 4.350 -0.000 0.000 0.288 421 T C -0.778 173.998 174.700 0.126 0.000 1.021 421 T CA -0.515 61.672 62.100 0.144 0.000 1.000 421 T CB 1.553 70.505 68.868 0.139 0.000 1.034 421 T HN 0.847 nan 8.240 nan 0.000 0.467 422 H N 0.029 119.111 119.070 0.019 0.000 3.016 422 H HA 0.721 5.277 4.556 -0.000 0.000 0.362 422 H C -1.661 173.658 175.328 -0.015 0.000 1.233 422 H CA -0.592 55.447 56.048 -0.014 0.000 1.124 422 H CB 2.003 31.735 29.762 -0.050 0.000 1.850 422 H HN 1.101 nan 8.280 nan 0.000 0.549 423 A N 2.985 125.963 122.820 0.263 0.000 2.357 423 A HA 0.585 4.905 4.320 -0.000 0.000 0.295 423 A C -1.408 176.096 177.584 -0.133 0.000 1.121 423 A CA -0.509 51.544 52.037 0.027 0.000 0.742 423 A CB 0.735 19.772 19.000 0.061 0.000 1.181 423 A HN 0.281 nan 8.150 nan 0.000 0.454 424 V N 3.719 123.502 119.914 -0.218 0.000 2.376 424 V HA 0.277 4.397 4.120 -0.000 0.000 0.287 424 V C 0.091 176.078 176.094 -0.179 0.000 1.015 424 V CA -0.709 61.414 62.300 -0.294 0.000 0.834 424 V CB 1.425 33.008 31.823 -0.401 0.000 1.001 424 V HN 0.883 nan 8.190 nan 0.000 0.428 425 K N 2.798 123.112 120.400 -0.144 0.000 2.326 425 K HA 0.485 4.804 4.320 -0.000 0.000 0.275 425 K C 1.200 177.723 176.600 -0.128 0.000 1.018 425 K CA 0.663 56.887 56.287 -0.106 0.000 0.962 425 K CB 0.851 33.304 32.500 -0.078 0.000 0.953 425 K HN 1.087 nan 8.250 nan 0.000 0.475 426 G N 0.276 109.012 108.800 -0.108 0.000 2.157 426 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.239 426 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.239 426 G C -0.109 174.694 174.900 -0.162 0.000 0.982 426 G CA 0.186 45.213 45.100 -0.121 0.000 0.650 426 G HN 0.599 nan 8.290 nan 0.000 0.527 427 V N -1.983 117.829 119.914 -0.169 0.000 2.962 427 V HA 0.968 5.088 4.120 -0.000 0.000 0.313 427 V C 0.234 176.234 176.094 -0.157 0.000 1.099 427 V CA 0.125 62.303 62.300 -0.203 0.000 0.971 427 V CB 1.677 33.348 31.823 -0.253 0.000 1.028 427 V HN 1.249 nan 8.190 nan 0.000 0.430 428 T N -0.076 114.374 114.554 -0.173 0.000 2.927 428 T HA 0.598 4.948 4.350 -0.000 0.000 0.281 428 T C 1.318 175.993 174.700 -0.043 0.000 0.998 428 T CA 0.129 62.174 62.100 -0.092 0.000 1.019 428 T CB 1.270 70.059 68.868 -0.130 0.000 1.061 428 T HN 1.437 nan 8.240 nan 0.000 0.518 429 G N -0.899 107.930 108.800 0.049 0.000 2.422 429 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 429 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 429 G C 1.305 176.176 174.900 -0.049 0.000 1.146 429 G CA 1.022 46.175 45.100 0.089 0.000 0.769 429 G HN 1.036 nan 8.290 nan 0.000 0.547 430 H N 0.277 119.101 119.070 -0.411 0.000 2.353 430 H HA -0.035 4.521 4.556 -0.000 0.000 0.300 430 H C 2.572 177.600 175.328 -0.499 0.000 1.090 430 H CA 1.414 56.855 56.048 -1.012 0.000 1.327 430 H CB 0.204 29.503 29.762 -0.772 0.000 1.383 430 H HN 0.456 nan 8.280 nan 0.000 0.508 431 E N -0.176 119.924 120.200 -0.167 0.000 2.051 431 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 431 E C 2.428 179.094 176.600 0.111 0.000 0.991 431 E CA 1.267 57.633 56.400 -0.057 0.000 0.799 431 E CB 0.121 29.746 29.700 -0.124 0.000 0.748 431 E HN 0.259 nan 8.360 nan 0.000 0.449 432 V N 0.810 120.746 119.914 0.036 0.000 2.295 432 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 432 V C 2.420 178.729 176.094 0.359 0.000 1.049 432 V CA 1.570 63.950 62.300 0.134 0.000 1.024 432 V CB -0.414 31.447 31.823 0.064 0.000 0.648 432 V HN 0.483 nan 8.190 nan 0.000 0.447 433 C N 0.062 119.511 119.300 0.249 0.000 2.425 433 C HA -0.115 4.344 4.460 -0.000 0.000 0.277 433 C C 2.712 177.944 174.990 0.404 0.000 1.280 433 C CA 0.963 60.187 59.018 0.343 0.000 1.744 433 C CB -1.460 26.453 27.740 0.287 0.000 1.989 433 C HN 0.624 nan 8.230 nan 0.000 0.491 434 N N 0.238 119.093 118.700 0.258 0.000 2.069 434 N HA -0.130 4.609 4.740 -0.000 0.000 0.191 434 N C 1.392 177.123 175.510 0.369 0.000 1.031 434 N CA 1.594 54.803 53.050 0.265 0.000 0.852 434 N CB -0.597 37.924 38.487 0.058 0.000 1.018 434 N HN 0.578 nan 8.380 nan 0.000 0.423 435 Y N -0.641 119.862 120.300 0.339 0.000 2.293 435 Y HA -0.067 4.483 4.550 -0.000 0.000 0.291 435 Y C 2.053 178.366 175.900 0.688 0.000 1.137 435 Y CA 0.642 59.018 58.100 0.460 0.000 1.202 435 Y CB -0.395 38.265 38.460 0.333 0.000 0.990 435 Y HN 0.025 nan 8.280 nan 0.000 0.537 436 F N -1.449 118.873 119.950 0.621 0.000 2.206 436 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 436 F C 1.980 178.052 175.800 0.452 0.000 1.090 436 F CA 1.191 59.386 58.000 0.324 0.000 1.323 436 F CB -0.500 38.525 39.000 0.041 0.000 1.028 436 F HN 0.171 nan 8.300 nan 0.000 0.492 437 W N 1.135 122.578 121.300 0.239 0.000 2.576 437 W HA 0.078 4.737 4.660 -0.000 0.000 0.275 437 W C 0.696 177.251 176.519 0.061 0.000 1.241 437 W CA 0.429 57.824 57.345 0.084 0.000 1.328 437 W CB -0.481 29.074 29.460 0.159 0.000 1.092 437 W HN -0.130 nan 8.180 nan 0.000 0.586 438 N N 1.112 119.918 118.700 0.176 0.000 2.427 438 N HA -0.061 4.679 4.740 -0.000 0.000 0.269 438 N C 1.241 176.660 175.510 -0.152 0.000 1.235 438 N CA 0.851 53.864 53.050 -0.061 0.000 0.934 438 N CB 1.107 39.636 38.487 0.070 0.000 1.121 438 N HN 0.135 nan 8.380 nan 0.000 0.480 439 V N 0.671 120.391 119.914 -0.323 0.000 2.594 439 V HA -0.166 3.953 4.120 -0.000 0.000 0.253 439 V C 1.242 177.341 176.094 0.010 0.000 1.069 439 V CA 1.612 63.804 62.300 -0.180 0.000 1.082 439 V CB -0.455 31.324 31.823 -0.073 0.000 0.680 439 V HN 0.428 nan 8.190 nan 0.000 0.469 440 D N 1.382 121.775 120.400 -0.011 0.000 2.182 440 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 440 D C 2.000 178.335 176.300 0.058 0.000 0.986 440 D CA 1.995 56.011 54.000 0.027 0.000 0.847 440 D CB -0.153 40.653 40.800 0.010 0.000 0.942 440 D HN 0.689 nan 8.370 nan 0.000 0.467 441 V N -1.709 118.255 119.914 0.084 0.000 3.621 441 V HA 0.275 4.395 4.120 -0.000 0.000 0.285 441 V C 1.966 178.052 176.094 -0.014 0.000 1.346 441 V CA -0.137 62.259 62.300 0.160 0.000 1.104 441 V CB 0.318 32.386 31.823 0.407 0.000 0.913 441 V HN -0.166 nan 8.190 nan 0.000 0.432 442 R N 2.618 123.013 120.500 -0.175 0.000 2.096 442 R HA -0.159 4.181 4.340 -0.000 0.000 0.240 442 R C 1.757 177.598 176.300 -0.765 0.000 1.139 442 R CA 2.775 58.480 56.100 -0.658 0.000 0.952 442 R CB -1.233 28.618 30.300 -0.749 0.000 0.854 442 R HN 0.704 nan 8.270 nan 0.000 0.436 443 N N -0.240 118.272 118.700 -0.313 0.000 2.550 443 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 443 N C 0.379 175.754 175.510 -0.225 0.000 1.110 443 N CA 0.550 53.462 53.050 -0.229 0.000 0.912 443 N CB 0.058 38.514 38.487 -0.051 0.000 0.968 443 N HN 0.263 nan 8.380 nan 0.000 0.448 444 D N -0.303 119.942 120.400 -0.258 0.000 2.277 444 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 444 D C 1.416 177.543 176.300 -0.287 0.000 0.962 444 D CA 0.711 54.566 54.000 -0.241 0.000 0.865 444 D CB 0.086 40.733 40.800 -0.254 0.000 0.939 444 D HN 0.581 nan 8.370 nan 0.000 0.510 445 W N 0.001 121.131 121.300 -0.284 0.000 3.097 445 W HA 0.269 4.929 4.660 -0.000 0.000 0.245 445 W C 0.280 176.820 176.519 0.034 0.000 1.120 445 W CA -0.424 56.847 57.345 -0.123 0.000 1.468 445 W CB -0.230 29.216 29.460 -0.023 0.000 0.851 445 W HN -0.235 nan 8.180 nan 0.000 0.692 446 E N 2.927 122.830 120.200 -0.496 0.000 2.344 446 E HA 0.133 4.482 4.350 -0.000 0.000 0.270 446 E C 0.802 177.311 176.600 -0.151 0.000 1.021 446 E CA 1.103 57.273 56.400 -0.384 0.000 0.887 446 E CB 1.358 30.545 29.700 -0.854 0.000 0.997 446 E HN 0.137 nan 8.360 nan 0.000 0.429 447 T N -0.747 113.795 114.554 -0.021 0.000 3.043 447 T HA 0.038 4.387 4.350 -0.000 0.000 0.272 447 T C 1.036 175.727 174.700 -0.016 0.000 0.990 447 T CA 0.278 62.373 62.100 -0.008 0.000 0.897 447 T CB -0.134 68.763 68.868 0.048 0.000 1.111 447 T HN 0.425 nan 8.240 nan 0.000 0.529 448 T N 0.851 115.388 114.554 -0.028 0.000 3.069 448 T HA 0.439 4.789 4.350 -0.000 0.000 0.252 448 T C 0.595 175.294 174.700 -0.002 0.000 1.053 448 T CA -0.670 61.446 62.100 0.027 0.000 0.964 448 T CB -0.758 68.162 68.868 0.087 0.000 1.005 448 T HN 0.720 nan 8.240 nan 0.000 0.532 449 I N -2.249 118.232 120.570 -0.148 0.000 2.648 449 I HA 0.624 4.794 4.170 -0.000 0.000 0.304 449 I C 1.073 177.109 176.117 -0.136 0.000 1.009 449 I CA -1.063 60.077 61.300 -0.267 0.000 1.114 449 I CB 2.324 40.102 38.000 -0.371 0.000 1.293 449 I HN -0.095 nan 8.210 nan 0.000 0.449 450 E N 2.943 123.070 120.200 -0.122 0.000 2.102 450 E HA 0.078 4.428 4.350 -0.000 0.000 0.190 450 E C -0.143 176.427 176.600 -0.051 0.000 0.971 450 E CA 0.484 56.848 56.400 -0.060 0.000 0.821 450 E CB 0.476 30.158 29.700 -0.031 0.000 0.777 450 E HN 0.788 nan 8.360 nan 0.000 0.460 451 N N -1.323 117.344 118.700 -0.055 0.000 2.935 451 N HA 0.211 4.951 4.740 -0.000 0.000 0.248 451 N C -1.754 173.777 175.510 0.034 0.000 1.276 451 N CA -0.479 52.561 53.050 -0.018 0.000 0.906 451 N CB 1.453 39.930 38.487 -0.016 0.000 1.564 451 N HN 0.090 nan 8.380 nan 0.000 0.500 452 F N -0.503 119.380 119.950 -0.112 0.000 2.629 452 F HA 0.828 5.355 4.527 -0.000 0.000 0.316 452 F C -0.627 175.166 175.800 -0.011 0.000 1.081 452 F CA -0.757 57.161 58.000 -0.137 0.000 0.954 452 F CB 1.475 40.330 39.000 -0.241 0.000 1.337 452 F HN 0.630 nan 8.300 nan 0.000 0.474 453 H N -1.135 117.860 119.070 -0.125 0.000 3.017 453 H HA 0.711 5.267 4.556 -0.000 0.000 0.346 453 H C -2.082 173.214 175.328 -0.053 0.000 1.286 453 H CA -1.445 54.441 56.048 -0.269 0.000 1.120 453 H CB 1.235 30.862 29.762 -0.224 0.000 1.860 453 H HN 0.600 nan 8.280 nan 0.000 0.542 454 V N 2.802 122.706 119.914 -0.017 0.000 2.408 454 V HA 0.031 4.151 4.120 -0.000 0.000 0.267 454 V C 0.954 177.027 176.094 -0.035 0.000 1.047 454 V CA -0.247 62.006 62.300 -0.079 0.000 0.937 454 V CB 0.822 32.602 31.823 -0.071 0.000 0.999 454 V HN 0.797 nan 8.190 nan 0.000 0.472 455 V N 3.631 123.446 119.914 -0.164 0.000 2.407 455 V HA 0.039 4.159 4.120 -0.000 0.000 0.245 455 V C 0.829 176.809 176.094 -0.191 0.000 1.041 455 V CA 1.383 63.565 62.300 -0.197 0.000 1.040 455 V CB -0.136 31.440 31.823 -0.412 0.000 0.671 455 V HN 0.963 nan 8.190 nan 0.000 0.455 456 E N -1.273 118.831 120.200 -0.161 0.000 2.352 456 E HA 0.316 4.666 4.350 -0.000 0.000 0.280 456 E C -1.392 175.180 176.600 -0.047 0.000 0.930 456 E CA -0.420 55.944 56.400 -0.061 0.000 0.765 456 E CB 2.091 31.803 29.700 0.021 0.000 1.219 456 E HN 0.157 nan 8.360 nan 0.000 0.434 457 T N 4.659 119.209 114.554 -0.007 0.000 2.733 457 T HA 0.280 4.630 4.350 -0.000 0.000 0.294 457 T C 1.045 175.754 174.700 0.016 0.000 0.956 457 T CA -0.288 61.816 62.100 0.007 0.000 0.987 457 T CB 0.640 69.525 68.868 0.028 0.000 0.920 457 T HN 0.434 nan 8.240 nan 0.000 0.470 458 L N 2.006 123.209 121.223 -0.034 0.000 2.202 458 L HA 0.479 4.818 4.340 -0.000 0.000 0.205 458 L C 1.224 178.052 176.870 -0.071 0.000 1.083 458 L CA 0.316 55.084 54.840 -0.120 0.000 0.790 458 L CB -0.088 41.705 42.059 -0.443 0.000 0.942 458 L HN 0.700 nan 8.230 nan 0.000 0.452 459 A N -1.519 121.296 122.820 -0.008 0.000 2.536 459 A HA 0.298 4.618 4.320 -0.000 0.000 0.293 459 A C -0.681 176.983 177.584 0.132 0.000 1.119 459 A CA -0.508 51.584 52.037 0.091 0.000 0.654 459 A CB 0.221 19.313 19.000 0.154 0.000 1.291 459 A HN -0.057 nan 8.150 nan 0.000 0.439 460 D N 0.873 121.354 120.400 0.135 0.000 2.309 460 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 460 D C 0.975 177.366 176.300 0.152 0.000 0.968 460 D CA 1.921 56.014 54.000 0.156 0.000 0.882 460 D CB 0.082 40.952 40.800 0.116 0.000 0.918 460 D HN 0.573 nan 8.370 nan 0.000 0.503 461 N N -0.488 118.256 118.700 0.072 0.000 2.197 461 N HA 0.208 4.948 4.740 -0.000 0.000 0.228 461 N C -0.669 174.851 175.510 0.018 0.000 1.212 461 N CA -0.307 52.637 53.050 -0.177 0.000 0.883 461 N CB 0.723 39.104 38.487 -0.176 0.000 1.107 461 N HN -0.063 nan 8.380 nan 0.000 0.519 462 A N 1.015 123.987 122.820 0.253 0.000 2.437 462 A HA 0.694 5.014 4.320 -0.000 0.000 0.293 462 A C -0.680 176.996 177.584 0.154 0.000 1.038 462 A CA -0.844 51.319 52.037 0.209 0.000 0.708 462 A CB 0.930 19.936 19.000 0.011 0.000 1.251 462 A HN 0.359 nan 8.150 nan 0.000 0.409 463 I N -0.968 119.679 120.570 0.129 0.000 3.074 463 I HA 0.773 4.943 4.170 -0.000 0.000 0.310 463 I C -1.236 174.768 176.117 -0.189 0.000 1.153 463 I CA -1.383 59.889 61.300 -0.046 0.000 0.993 463 I CB 2.225 40.161 38.000 -0.107 0.000 1.237 463 I HN 0.448 nan 8.210 nan 0.000 0.443 464 I N 3.506 123.933 120.570 -0.238 0.000 2.406 464 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 464 I C -0.696 175.181 176.117 -0.400 0.000 0.999 464 I CA -0.501 60.595 61.300 -0.340 0.000 1.124 464 I CB 2.033 39.879 38.000 -0.258 0.000 1.289 464 I HN 0.405 nan 8.210 nan 0.000 0.441 465 I N 6.076 126.276 120.570 -0.617 0.000 2.474 465 I HA 0.310 4.480 4.170 -0.000 0.000 0.294 465 I C -1.136 174.656 176.117 -0.543 0.000 1.005 465 I CA -0.856 60.063 61.300 -0.635 0.000 1.113 465 I CB 2.012 39.453 38.000 -0.931 0.000 1.289 465 I HN 0.444 nan 8.210 nan 0.000 0.436 466 Y N 6.550 126.524 120.300 -0.543 0.000 2.360 466 Y HA 0.524 5.074 4.550 -0.000 0.000 0.337 466 Y C -0.731 175.018 175.900 -0.252 0.000 1.039 466 Y CA -0.355 57.505 58.100 -0.400 0.000 1.109 466 Y CB 1.191 39.352 38.460 -0.498 0.000 1.201 466 Y HN 0.567 nan 8.280 nan 0.000 0.458 467 Q N 2.917 122.211 119.800 -0.843 0.000 2.377 467 Q HA 0.547 4.887 4.340 -0.000 0.000 0.279 467 Q C -1.634 173.960 176.000 -0.675 0.000 1.049 467 Q CA -1.103 54.365 55.803 -0.559 0.000 0.825 467 Q CB 2.155 30.723 28.738 -0.282 0.000 1.401 467 Q HN 0.674 nan 8.270 nan 0.000 0.404 468 T N -1.054 113.263 114.554 -0.395 0.000 2.824 468 T HA 0.444 4.794 4.350 -0.000 0.000 0.280 468 T C -0.263 174.283 174.700 -0.256 0.000 0.995 468 T CA -0.645 61.322 62.100 -0.222 0.000 1.009 468 T CB 1.050 69.886 68.868 -0.052 0.000 0.955 468 T HN 0.521 nan 8.240 nan 0.000 0.452 469 H N 1.333 120.350 119.070 -0.088 0.000 2.488 469 H HA 0.333 4.889 4.556 -0.000 0.000 0.347 469 H C 0.392 175.696 175.328 -0.039 0.000 1.174 469 H CA -0.649 55.356 56.048 -0.071 0.000 1.307 469 H CB 1.153 30.866 29.762 -0.082 0.000 1.517 469 H HN 0.578 nan 8.280 nan 0.000 0.554 470 K N 1.765 122.209 120.400 0.074 0.000 2.489 470 K HA -0.003 4.317 4.320 -0.000 0.000 0.278 470 K C 0.641 177.279 176.600 0.065 0.000 1.000 470 K CA 0.155 56.473 56.287 0.051 0.000 1.012 470 K CB 0.935 33.457 32.500 0.036 0.000 0.903 470 K HN 0.336 nan 8.250 nan 0.000 0.485 471 R N 2.238 122.774 120.500 0.060 0.000 2.442 471 R HA 0.083 4.423 4.340 -0.000 0.000 0.291 471 R C -0.930 175.416 176.300 0.077 0.000 1.069 471 R CA -0.228 55.912 56.100 0.067 0.000 1.022 471 R CB 0.546 30.892 30.300 0.076 0.000 0.976 471 R HN 0.306 nan 8.270 nan 0.000 0.443 472 V N 6.274 126.228 119.914 0.066 0.000 2.313 472 V HA 0.118 4.238 4.120 -0.000 0.000 0.278 472 V C -0.304 175.862 176.094 0.119 0.000 1.017 472 V CA -0.851 61.500 62.300 0.085 0.000 0.823 472 V CB 0.765 32.605 31.823 0.029 0.000 1.010 472 V HN 0.803 nan 8.190 nan 0.000 0.443 473 W N 9.159 130.460 121.300 0.001 0.000 2.231 473 W HA 0.255 4.915 4.660 0.000 0.000 0.341 473 W C -1.172 175.351 176.519 0.006 0.000 1.298 473 W CA -0.869 56.483 57.345 0.011 0.000 1.266 473 W CB 0.961 30.429 29.460 0.014 0.000 1.172 473 W HN 0.443 nan 8.180 nan 0.000 0.568 474 P HA 0.176 nan 4.420 nan 0.000 0.262 474 P C -0.289 176.752 177.300 -0.431 0.000 1.304 474 P CA 0.056 62.430 63.100 -1.210 0.000 0.859 474 P CB 0.006 30.799 31.700 -1.511 0.000 1.310 475 A N 0.401 123.081 122.820 -0.232 0.000 2.332 475 A HA 0.420 4.740 4.320 -0.000 0.000 0.258 475 A C 0.609 178.170 177.584 -0.038 0.000 1.087 475 A CA -0.112 51.863 52.037 -0.103 0.000 0.802 475 A CB -0.048 18.883 19.000 -0.115 0.000 1.042 475 A HN 0.140 nan 8.150 nan 0.000 0.489 476 S N 0.352 116.053 115.700 0.001 0.000 2.573 476 S HA 0.127 4.597 4.470 -0.000 0.000 0.277 476 S C 0.452 175.068 174.600 0.026 0.000 1.346 476 S CA -0.256 57.958 58.200 0.024 0.000 1.034 476 S CB 0.364 63.586 63.200 0.037 0.000 0.879 476 S HN 0.752 nan 8.310 nan 0.000 0.528 477 Q N 0.859 120.685 119.800 0.042 0.000 2.349 477 Q HA 0.085 4.425 4.340 -0.000 0.000 0.287 477 Q C -0.576 175.452 176.000 0.047 0.000 1.044 477 Q CA 0.197 56.029 55.803 0.048 0.000 0.918 477 Q CB 0.406 29.179 28.738 0.058 0.000 1.242 477 Q HN 0.316 nan 8.270 nan 0.000 0.405 478 R N 2.181 122.709 120.500 0.047 0.000 2.540 478 R HA 0.327 4.667 4.340 -0.000 0.000 0.287 478 R C -1.091 175.252 176.300 0.072 0.000 0.980 478 R CA -0.392 55.734 56.100 0.043 0.000 0.966 478 R CB 1.116 31.410 30.300 -0.010 0.000 1.106 478 R HN 0.744 nan 8.270 nan 0.000 0.480 479 D N -0.026 120.406 120.400 0.055 0.000 2.450 479 D HA 0.594 5.234 4.640 -0.000 0.000 0.238 479 D C -1.144 175.154 176.300 -0.003 0.000 1.020 479 D CA -0.848 53.142 54.000 -0.017 0.000 1.010 479 D CB 1.527 42.309 40.800 -0.030 0.000 1.342 479 D HN 0.209 nan 8.370 nan 0.000 0.530 480 V N -0.180 119.671 119.914 -0.105 0.000 2.969 480 V HA 0.606 4.726 4.120 -0.000 0.000 0.304 480 V C -2.109 174.007 176.094 0.036 0.000 1.192 480 V CA -0.824 61.496 62.300 0.033 0.000 0.962 480 V CB 1.964 33.846 31.823 0.099 0.000 1.045 480 V HN 0.641 nan 8.190 nan 0.000 0.428 481 L N 8.004 129.319 121.223 0.154 0.000 2.406 481 L HA 0.797 5.137 4.340 -0.000 0.000 0.270 481 L C -1.327 175.615 176.870 0.120 0.000 0.982 481 L CA -0.118 54.795 54.840 0.121 0.000 0.843 481 L CB 1.417 43.584 42.059 0.182 0.000 1.225 481 L HN 0.740 nan 8.230 nan 0.000 0.412 482 Y N 2.838 123.063 120.300 -0.126 0.000 2.562 482 Y HA 0.659 5.209 4.550 -0.000 0.000 0.345 482 Y C -1.472 174.229 175.900 -0.331 0.000 1.045 482 Y CA -1.545 56.426 58.100 -0.216 0.000 1.028 482 Y CB 1.270 39.631 38.460 -0.166 0.000 1.297 482 Y HN 0.520 nan 8.280 nan 0.000 0.463 483 L N 2.784 123.725 121.223 -0.469 0.000 2.326 483 L HA 0.559 4.899 4.340 -0.000 0.000 0.278 483 L C -0.221 176.459 176.870 -0.317 0.000 1.092 483 L CA -0.226 54.256 54.840 -0.597 0.000 0.810 483 L CB 1.220 42.654 42.059 -1.041 0.000 1.153 483 L HN 0.835 nan 8.230 nan 0.000 0.439 484 S N 4.259 119.902 115.700 -0.095 0.000 2.596 484 S HA 0.570 5.039 4.470 -0.000 0.000 0.318 484 S C -1.154 173.691 174.600 0.409 0.000 1.097 484 S CA -0.542 57.780 58.200 0.202 0.000 1.080 484 S CB 1.432 64.728 63.200 0.161 0.000 0.991 484 S HN 0.504 nan 8.310 nan 0.000 0.471 485 V N 6.856 126.986 119.914 0.360 0.000 2.656 485 V HA 0.700 4.820 4.120 -0.000 0.000 0.307 485 V C -0.828 175.296 176.094 0.049 0.000 1.051 485 V CA -0.915 61.519 62.300 0.224 0.000 0.893 485 V CB 1.793 33.750 31.823 0.224 0.000 0.999 485 V HN 0.911 nan 8.190 nan 0.000 0.426 486 I N 7.142 127.519 120.570 -0.321 0.000 2.404 486 I HA 0.693 4.863 4.170 -0.000 0.000 0.293 486 I C -0.674 175.411 176.117 -0.053 0.000 0.992 486 I CA -0.517 60.647 61.300 -0.226 0.000 1.149 486 I CB 0.770 38.432 38.000 -0.564 0.000 1.315 486 I HN 0.632 nan 8.210 nan 0.000 0.446 487 R N 6.304 126.837 120.500 0.055 0.000 2.621 487 R HA 0.373 4.713 4.340 -0.000 0.000 0.284 487 R C -1.274 174.809 176.300 -0.362 0.000 0.998 487 R CA -1.020 55.026 56.100 -0.090 0.000 0.895 487 R CB 2.268 32.536 30.300 -0.054 0.000 1.195 487 R HN 0.566 nan 8.270 nan 0.000 0.450 488 K N 3.212 123.144 120.400 -0.781 0.000 2.227 488 K HA 0.306 4.626 4.320 -0.000 0.000 0.280 488 K C -0.391 175.841 176.600 -0.613 0.000 1.041 488 K CA -0.512 55.009 56.287 -1.276 0.000 0.905 488 K CB 0.703 32.268 32.500 -1.558 0.000 1.068 488 K HN 0.378 nan 8.250 nan 0.000 0.470 489 I N 7.138 127.414 120.570 -0.490 0.000 2.330 489 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 489 I C -2.219 173.754 176.117 -0.241 0.000 1.025 489 I CA -3.020 58.119 61.300 -0.269 0.000 1.197 489 I CB 0.548 38.448 38.000 -0.167 0.000 1.358 489 I HN 0.464 nan 8.210 nan 0.000 0.467 490 P HA 0.170 nan 4.420 nan 0.000 0.269 490 P C 0.031 177.272 177.300 -0.098 0.000 1.215 490 P CA -0.089 62.925 63.100 -0.142 0.000 0.780 490 P CB 0.890 32.523 31.700 -0.112 0.000 0.898 491 A N 1.919 124.696 122.820 -0.072 0.000 2.251 491 A HA 0.158 4.477 4.320 -0.000 0.000 0.278 491 A C 1.368 178.925 177.584 -0.045 0.000 1.206 491 A CA -0.210 51.797 52.037 -0.050 0.000 0.822 491 A CB -0.661 18.319 19.000 -0.034 0.000 1.187 491 A HN 0.579 nan 8.150 nan 0.000 0.504 492 L N -0.161 121.041 121.223 -0.036 0.000 1.989 492 L HA -0.021 4.319 4.340 -0.000 0.000 0.211 492 L C 1.432 178.284 176.870 -0.029 0.000 1.071 492 L CA 2.959 57.780 54.840 -0.032 0.000 0.749 492 L CB -0.640 41.403 42.059 -0.028 0.000 0.890 492 L HN 1.013 nan 8.230 nan 0.000 0.431 493 T N -5.319 109.219 114.554 -0.026 0.000 2.864 493 T HA 0.316 4.666 4.350 -0.000 0.000 0.289 493 T C 0.454 175.141 174.700 -0.023 0.000 1.082 493 T CA -0.583 61.503 62.100 -0.023 0.000 1.009 493 T CB 1.024 69.880 68.868 -0.019 0.000 1.234 493 T HN 0.176 nan 8.240 nan 0.000 0.526 494 E N -0.051 120.137 120.200 -0.020 0.000 2.512 494 E HA 0.011 4.361 4.350 -0.000 0.000 0.195 494 E C 1.573 178.162 176.600 -0.019 0.000 1.083 494 E CA 0.004 56.393 56.400 -0.018 0.000 0.873 494 E CB -0.179 29.512 29.700 -0.014 0.000 0.897 494 E HN 0.638 nan 8.360 nan 0.000 0.514 495 N N 0.693 119.382 118.700 -0.019 0.000 2.396 495 N HA -0.085 4.655 4.740 -0.000 0.000 0.180 495 N C -0.030 175.470 175.510 -0.017 0.000 1.028 495 N CA 0.398 53.436 53.050 -0.019 0.000 0.893 495 N CB 0.437 38.913 38.487 -0.017 0.000 0.967 495 N HN 0.040 nan 8.380 nan 0.000 0.440 496 D N 0.752 121.144 120.400 -0.013 0.000 2.228 496 D HA 0.307 4.947 4.640 -0.000 0.000 0.247 496 D C -2.412 173.889 176.300 0.001 0.000 0.995 496 D CA -1.381 52.615 54.000 -0.007 0.000 0.903 496 D CB 1.776 42.570 40.800 -0.010 0.000 1.205 496 D HN 0.150 nan 8.370 nan 0.000 0.459 497 P HA 0.079 nan 4.420 nan 0.000 0.275 497 P C 0.045 177.363 177.300 0.031 0.000 1.227 497 P CA -0.383 62.743 63.100 0.045 0.000 0.781 497 P CB 1.036 32.781 31.700 0.076 0.000 0.906 498 E N 1.997 122.216 120.200 0.031 0.000 2.392 498 E HA 0.169 4.519 4.350 -0.000 0.000 0.256 498 E C -0.610 175.983 176.600 -0.011 0.000 1.145 498 E CA -0.086 56.287 56.400 -0.044 0.000 0.929 498 E CB -0.104 29.512 29.700 -0.139 0.000 0.998 498 E HN 0.261 nan 8.360 nan 0.000 0.442 499 T N 1.136 115.631 114.554 -0.099 0.000 2.895 499 T HA 0.371 4.721 4.350 -0.000 0.000 0.283 499 T C -0.995 173.613 174.700 -0.153 0.000 1.014 499 T CA -0.454 61.632 62.100 -0.024 0.000 1.037 499 T CB 0.452 69.309 68.868 -0.018 0.000 1.006 499 T HN 0.391 nan 8.240 nan 0.000 0.468 500 W N 2.130 123.435 121.300 0.008 0.000 2.627 500 W HA 0.769 5.428 4.660 -0.000 0.000 0.339 500 W C -0.337 176.199 176.519 0.028 0.000 1.058 500 W CA -0.720 56.628 57.345 0.005 0.000 1.223 500 W CB 1.088 30.562 29.460 0.024 0.000 1.389 500 W HN 0.445 nan 8.180 nan 0.000 0.541 501 I N 2.567 123.287 120.570 0.251 0.000 2.619 501 I HA 0.574 4.743 4.170 -0.000 0.000 0.292 501 I C -1.580 174.674 176.117 0.228 0.000 1.100 501 I CA -0.969 60.441 61.300 0.183 0.000 1.043 501 I CB 1.509 39.562 38.000 0.090 0.000 1.239 501 I HN 0.071 nan 8.210 nan 0.000 0.420 502 V N 6.593 126.662 119.914 0.258 0.000 2.417 502 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 502 V C -0.628 175.634 176.094 0.281 0.000 1.024 502 V CA -0.409 62.095 62.300 0.340 0.000 0.861 502 V CB 1.425 33.608 31.823 0.600 0.000 0.985 502 V HN 0.794 nan 8.190 nan 0.000 0.436 503 C N 4.382 123.851 119.300 0.283 0.000 2.408 503 C HA 0.568 5.027 4.460 -0.000 0.000 0.321 503 C C -0.110 175.093 174.990 0.355 0.000 1.245 503 C CA -0.974 58.210 59.018 0.276 0.000 1.523 503 C CB 1.040 28.995 27.740 0.359 0.000 2.178 503 C HN 0.835 nan 8.230 nan 0.000 0.488 504 N N 2.986 121.863 118.700 0.294 0.000 2.479 504 N HA 0.659 5.399 4.740 -0.000 0.000 0.261 504 N C -0.984 174.666 175.510 0.234 0.000 0.979 504 N CA -0.225 52.952 53.050 0.210 0.000 0.930 504 N CB 1.108 39.577 38.487 -0.030 0.000 1.172 504 N HN 0.685 nan 8.380 nan 0.000 0.499 505 F N -1.341 118.708 119.950 0.166 0.000 2.578 505 F HA 0.609 5.136 4.527 -0.000 0.000 0.311 505 F C 0.197 176.083 175.800 0.144 0.000 1.094 505 F CA -1.119 56.956 58.000 0.125 0.000 0.923 505 F CB 0.892 39.969 39.000 0.128 0.000 1.230 505 F HN -0.003 nan 8.300 nan 0.000 0.450 506 S N 1.742 117.594 115.700 0.253 0.000 2.560 506 S HA 0.533 5.003 4.470 -0.000 0.000 0.284 506 S C -0.079 174.629 174.600 0.180 0.000 1.327 506 S CA -0.204 58.102 58.200 0.177 0.000 1.055 506 S CB 0.908 64.206 63.200 0.163 0.000 0.868 506 S HN 0.902 nan 8.310 nan 0.000 0.506 507 V N 0.163 120.132 119.914 0.092 0.000 3.181 507 V HA 0.678 4.798 4.120 -0.000 0.000 0.308 507 V C -1.233 174.958 176.094 0.162 0.000 1.214 507 V CA -1.243 61.136 62.300 0.132 0.000 1.053 507 V CB 1.977 33.767 31.823 -0.054 0.000 1.069 507 V HN 0.565 nan 8.190 nan 0.000 0.441 508 D N 1.242 121.776 120.400 0.224 0.000 2.193 508 D HA 0.566 5.206 4.640 -0.000 0.000 0.249 508 D C -0.885 175.563 176.300 0.247 0.000 1.034 508 D CA 0.238 54.358 54.000 0.200 0.000 0.902 508 D CB 1.034 41.930 40.800 0.160 0.000 1.182 508 D HN 0.819 nan 8.370 nan 0.000 0.436 509 H N 1.263 120.398 119.070 0.107 0.000 2.966 509 H HA 0.091 4.647 4.556 -0.000 0.000 0.347 509 H C -0.208 175.153 175.328 0.056 0.000 1.048 509 H CA -0.385 55.718 56.048 0.092 0.000 1.295 509 H CB 1.594 31.395 29.762 0.065 0.000 1.744 509 H HN 0.175 nan 8.280 nan 0.000 0.513 510 D N 2.124 122.526 120.400 0.004 0.000 2.221 510 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 510 D C 1.341 177.736 176.300 0.159 0.000 0.982 510 D CA 1.160 55.198 54.000 0.062 0.000 0.857 510 D CB 0.325 41.111 40.800 -0.023 0.000 0.934 510 D HN 0.337 nan 8.370 nan 0.000 0.475 511 S N -0.598 115.334 115.700 0.387 0.000 2.562 511 S HA 0.190 4.660 4.470 -0.000 0.000 0.221 511 S C 1.028 175.651 174.600 0.038 0.000 0.975 511 S CA 0.301 58.614 58.200 0.187 0.000 0.918 511 S CB 0.485 63.778 63.200 0.155 0.000 0.772 511 S HN 0.295 nan 8.310 nan 0.000 0.531 512 A N 2.686 125.542 122.820 0.060 0.000 3.216 512 A HA 0.487 4.807 4.320 -0.000 0.000 0.321 512 A C -2.679 174.915 177.584 0.017 0.000 1.042 512 A CA -1.318 50.675 52.037 -0.073 0.000 0.838 512 A CB 0.415 19.344 19.000 -0.119 0.000 1.136 512 A HN 0.145 nan 8.150 nan 0.000 0.483 513 P HA 0.291 nan 4.420 nan 0.000 0.274 513 P C 0.093 177.424 177.300 0.052 0.000 1.256 513 P CA -0.281 62.844 63.100 0.043 0.000 0.795 513 P CB 0.745 32.461 31.700 0.027 0.000 1.038 514 L N 1.258 122.521 121.223 0.067 0.000 2.506 514 L HA 0.028 4.368 4.340 -0.000 0.000 0.281 514 L C 1.117 178.021 176.870 0.058 0.000 1.228 514 L CA 0.368 55.253 54.840 0.076 0.000 0.850 514 L CB -0.598 41.502 42.059 0.068 0.000 1.110 514 L HN 0.593 nan 8.230 nan 0.000 0.496 515 N N -0.072 118.670 118.700 0.070 0.000 2.380 515 N HA 0.281 5.021 4.740 -0.000 0.000 0.290 515 N C -0.103 175.441 175.510 0.056 0.000 1.236 515 N CA -0.883 52.200 53.050 0.054 0.000 0.780 515 N CB 0.683 39.202 38.487 0.053 0.000 1.438 515 N HN 0.256 nan 8.380 nan 0.000 0.491 516 N N -0.507 118.219 118.700 0.044 0.000 2.459 516 N HA -0.053 4.687 4.740 -0.000 0.000 0.181 516 N C 1.187 176.724 175.510 0.045 0.000 1.046 516 N CA 0.677 53.751 53.050 0.040 0.000 0.904 516 N CB -0.181 38.325 38.487 0.031 0.000 0.964 516 N HN 0.711 nan 8.380 nan 0.000 0.444 517 R N -1.420 119.111 120.500 0.052 0.000 2.189 517 R HA 0.271 4.611 4.340 -0.000 0.000 0.203 517 R C 0.082 176.420 176.300 0.063 0.000 1.012 517 R CA 0.372 56.505 56.100 0.054 0.000 1.015 517 R CB -0.162 30.170 30.300 0.053 0.000 0.938 517 R HN -0.048 nan 8.270 nan 0.000 0.472 518 C N 1.406 120.753 119.300 0.078 0.000 2.454 518 C HA 0.584 5.044 4.460 -0.000 0.000 0.336 518 C C 0.056 175.092 174.990 0.076 0.000 1.189 518 C CA -0.836 58.231 59.018 0.082 0.000 1.877 518 C CB 2.050 29.857 27.740 0.112 0.000 2.348 518 C HN 0.170 nan 8.230 nan 0.000 0.508 519 V N 2.914 122.866 119.914 0.064 0.000 2.465 519 V HA 0.359 4.479 4.120 -0.000 0.000 0.279 519 V C 0.267 176.398 176.094 0.061 0.000 1.045 519 V CA -0.325 62.010 62.300 0.059 0.000 0.938 519 V CB 1.161 33.011 31.823 0.046 0.000 0.986 519 V HN 0.761 nan 8.190 nan 0.000 0.467 520 R N 4.498 125.040 120.500 0.071 0.000 2.248 520 R HA 0.537 4.877 4.340 -0.000 0.000 0.337 520 R C 0.180 176.513 176.300 0.055 0.000 1.085 520 R CA 0.196 56.343 56.100 0.079 0.000 0.934 520 R CB 0.157 30.516 30.300 0.099 0.000 1.034 520 R HN 0.870 nan 8.270 nan 0.000 0.465 521 A N 4.112 126.953 122.820 0.034 0.000 2.346 521 A HA 0.388 4.708 4.320 -0.000 0.000 0.252 521 A C -0.510 177.094 177.584 0.034 0.000 1.089 521 A CA -0.181 51.863 52.037 0.011 0.000 0.797 521 A CB 0.402 19.381 19.000 -0.035 0.000 1.047 521 A HN 0.601 nan 8.150 nan 0.000 0.494 522 K N 0.980 121.398 120.400 0.030 0.000 2.426 522 K HA 0.536 4.856 4.320 -0.000 0.000 0.254 522 K C -0.839 175.785 176.600 0.041 0.000 0.936 522 K CA -0.071 56.248 56.287 0.054 0.000 0.801 522 K CB 1.529 34.067 32.500 0.063 0.000 1.139 522 K HN 0.741 nan 8.250 nan 0.000 0.424 523 I N -0.640 119.961 120.570 0.052 0.000 2.785 523 I HA 0.598 4.768 4.170 -0.000 0.000 0.302 523 I C -0.815 175.361 176.117 0.098 0.000 1.069 523 I CA -0.790 60.530 61.300 0.032 0.000 1.045 523 I CB 2.444 40.411 38.000 -0.056 0.000 1.236 523 I HN 0.275 nan 8.210 nan 0.000 0.429 524 N N 3.980 122.738 118.700 0.096 0.000 2.558 524 N HA 0.531 5.271 4.740 -0.000 0.000 0.285 524 N C -2.015 173.569 175.510 0.123 0.000 1.112 524 N CA -0.280 52.874 53.050 0.174 0.000 0.857 524 N CB 1.947 40.537 38.487 0.171 0.000 1.376 524 N HN 0.593 nan 8.380 nan 0.000 0.526 525 V N 1.324 121.287 119.914 0.082 0.000 2.735 525 V HA 0.982 5.102 4.120 -0.000 0.000 0.310 525 V C -0.363 175.656 176.094 -0.125 0.000 1.061 525 V CA -0.793 61.467 62.300 -0.067 0.000 0.913 525 V CB 1.508 33.305 31.823 -0.044 0.000 1.005 525 V HN 0.806 nan 8.190 nan 0.000 0.428 526 A N 4.762 127.373 122.820 -0.348 0.000 2.515 526 A HA 0.913 5.233 4.320 -0.000 0.000 0.298 526 A C -1.031 176.401 177.584 -0.253 0.000 1.059 526 A CA -0.577 51.245 52.037 -0.358 0.000 0.698 526 A CB 2.013 20.468 19.000 -0.909 0.000 1.289 526 A HN 0.877 nan 8.150 nan 0.000 0.404 527 M N 3.001 122.554 119.600 -0.078 0.000 2.190 527 M HA 0.654 5.134 4.480 -0.000 0.000 0.312 527 M C -1.980 174.330 176.300 0.016 0.000 0.990 527 M CA -0.508 54.751 55.300 -0.068 0.000 0.927 527 M CB 0.716 33.125 32.600 -0.318 0.000 1.571 527 M HN 0.607 nan 8.290 nan 0.000 0.427 528 I N 4.428 125.015 120.570 0.028 0.000 2.406 528 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 528 I C -1.152 175.016 176.117 0.086 0.000 0.999 528 I CA -0.654 60.684 61.300 0.064 0.000 1.124 528 I CB 1.790 39.812 38.000 0.036 0.000 1.289 528 I HN 0.673 nan 8.210 nan 0.000 0.441 529 C N 5.056 124.435 119.300 0.133 0.000 2.364 529 C HA 0.471 4.931 4.460 -0.000 0.000 0.324 529 C C -0.094 174.986 174.990 0.150 0.000 1.234 529 C CA -0.665 58.434 59.018 0.134 0.000 1.417 529 C CB 1.262 29.099 27.740 0.161 0.000 2.101 529 C HN 0.692 nan 8.230 nan 0.000 0.466 530 Q N 1.004 120.867 119.800 0.104 0.000 2.257 530 Q HA 0.645 4.985 4.340 -0.000 0.000 0.262 530 Q C -0.591 175.468 176.000 0.098 0.000 0.997 530 Q CA -0.241 55.621 55.803 0.099 0.000 0.873 530 Q CB 2.136 30.911 28.738 0.061 0.000 1.312 530 Q HN 0.701 nan 8.270 nan 0.000 0.450 531 T N 1.940 116.563 114.554 0.115 0.000 2.824 531 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 531 T C -0.720 174.038 174.700 0.096 0.000 0.993 531 T CA -0.587 61.582 62.100 0.116 0.000 0.967 531 T CB 0.587 69.563 68.868 0.180 0.000 0.960 531 T HN 0.306 nan 8.240 nan 0.000 0.441 532 L N 3.163 124.431 121.223 0.075 0.000 2.325 532 L HA 0.647 4.987 4.340 -0.000 0.000 0.281 532 L C -0.737 176.176 176.870 0.072 0.000 1.004 532 L CA -1.011 53.865 54.840 0.061 0.000 0.823 532 L CB 1.775 43.857 42.059 0.038 0.000 1.236 532 L HN 0.364 nan 8.230 nan 0.000 0.415 533 V N 1.974 121.932 119.914 0.074 0.000 2.357 533 V HA 0.271 4.391 4.120 -0.000 0.000 0.284 533 V C 0.222 176.342 176.094 0.043 0.000 1.018 533 V CA -0.634 61.714 62.300 0.080 0.000 0.841 533 V CB 1.755 33.636 31.823 0.096 0.000 0.991 533 V HN 0.835 nan 8.190 nan 0.000 0.437 534 S N 6.692 122.415 115.700 0.037 0.000 2.448 534 S HA 0.407 4.877 4.470 -0.000 0.000 0.279 534 S C -2.135 172.476 174.600 0.019 0.000 1.195 534 S CA -1.239 56.974 58.200 0.022 0.000 1.051 534 S CB 0.756 63.967 63.200 0.017 0.000 0.948 534 S HN 0.592 nan 8.310 nan 0.000 0.493 535 P HA 0.237 nan 4.420 nan 0.000 0.265 535 P C -1.773 175.530 177.300 0.005 0.000 1.222 535 P CA -0.810 62.293 63.100 0.004 0.000 0.767 535 P CB -0.347 31.351 31.700 -0.003 0.000 0.801 541 E N 1.965 122.177 120.200 0.019 0.000 2.392 541 E HA 0.148 4.498 4.350 -0.000 0.000 0.264 541 E C -0.717 175.909 176.600 0.044 0.000 1.024 541 E CA -0.114 56.305 56.400 0.033 0.000 0.903 541 E CB 0.638 30.358 29.700 0.034 0.000 0.963 541 E HN 0.381 nan 8.360 nan 0.000 0.432 542 I N 3.262 123.875 120.570 0.072 0.000 2.556 542 I HA -0.017 4.153 4.170 -0.000 0.000 0.284 542 I C 0.595 176.770 176.117 0.097 0.000 1.114 542 I CA 0.248 61.608 61.300 0.101 0.000 1.418 542 I CB 1.103 39.212 38.000 0.181 0.000 1.394 542 I HN 0.342 nan 8.210 nan 0.000 0.552 543 S N 5.502 121.240 115.700 0.063 0.000 2.608 543 S HA 0.344 4.814 4.470 -0.000 0.000 0.291 543 S C 1.212 175.825 174.600 0.022 0.000 1.146 543 S CA -0.732 57.487 58.200 0.032 0.000 1.043 543 S CB 1.191 64.399 63.200 0.014 0.000 1.037 543 S HN 0.614 nan 8.310 nan 0.000 0.520 544 R N 1.437 121.928 120.500 -0.015 0.000 2.200 544 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 544 R C 0.727 177.007 176.300 -0.034 0.000 1.127 544 R CA 1.504 57.577 56.100 -0.045 0.000 0.989 544 R CB -0.290 29.962 30.300 -0.081 0.000 0.869 544 R HN 0.661 nan 8.270 nan 0.000 0.459 545 D N 0.416 120.803 120.400 -0.022 0.000 2.309 545 D HA -0.103 4.537 4.640 -0.000 0.000 0.212 545 D C 0.587 176.885 176.300 -0.004 0.000 0.968 545 D CA 1.066 55.055 54.000 -0.018 0.000 0.882 545 D CB -0.161 40.631 40.800 -0.014 0.000 0.918 545 D HN 0.429 nan 8.370 nan 0.000 0.503 546 N N 0.080 118.787 118.700 0.012 0.000 2.270 546 N HA 0.137 4.877 4.740 -0.000 0.000 0.198 546 N C 0.412 175.946 175.510 0.040 0.000 1.117 546 N CA -0.046 53.020 53.050 0.027 0.000 0.845 546 N CB 0.642 39.154 38.487 0.042 0.000 0.980 546 N HN 0.295 nan 8.380 nan 0.000 0.486 547 I N -2.307 118.278 120.570 0.025 0.000 2.569 547 I HA 0.644 4.814 4.170 -0.000 0.000 0.296 547 I C -1.454 174.659 176.117 -0.006 0.000 1.028 547 I CA -1.333 59.986 61.300 0.032 0.000 1.082 547 I CB 1.924 39.949 38.000 0.043 0.000 1.264 547 I HN -0.249 nan 8.210 nan 0.000 0.429 548 L N 6.327 127.553 121.223 0.004 0.000 2.436 548 L HA 0.588 4.928 4.340 -0.000 0.000 0.268 548 L C -1.341 175.523 176.870 -0.010 0.000 0.974 548 L CA -0.196 54.634 54.840 -0.017 0.000 0.826 548 L CB 1.704 43.760 42.059 -0.005 0.000 1.291 548 L HN 0.969 nan 8.230 nan 0.000 0.406 549 C N 5.030 124.305 119.300 -0.042 0.000 2.303 549 C HA 0.572 5.032 4.460 -0.000 0.000 0.326 549 C C -0.250 174.726 174.990 -0.023 0.000 1.285 549 C CA -0.700 58.303 59.018 -0.025 0.000 1.675 549 C CB 0.143 27.850 27.740 -0.056 0.000 2.289 549 C HN 0.840 nan 8.230 nan 0.000 0.512 550 K N 6.207 126.615 120.400 0.014 0.000 2.234 550 K HA 0.573 4.893 4.320 -0.000 0.000 0.277 550 K C -0.802 175.822 176.600 0.040 0.000 1.038 550 K CA -0.037 56.266 56.287 0.026 0.000 0.888 550 K CB 1.163 33.683 32.500 0.034 0.000 1.091 550 K HN 0.666 nan 8.250 nan 0.000 0.467 551 I N 2.128 122.727 120.570 0.049 0.000 2.404 551 I HA 0.214 4.384 4.170 -0.000 0.000 0.293 551 I C -0.189 175.979 176.117 0.084 0.000 0.992 551 I CA -0.617 60.721 61.300 0.063 0.000 1.149 551 I CB 2.145 40.178 38.000 0.055 0.000 1.315 551 I HN 0.451 nan 8.210 nan 0.000 0.446 552 T N 5.192 119.791 114.554 0.075 0.000 2.792 552 T HA 0.362 4.712 4.350 -0.000 0.000 0.280 552 T C -1.166 173.596 174.700 0.103 0.000 0.990 552 T CA -0.438 61.708 62.100 0.076 0.000 0.960 552 T CB 0.837 69.722 68.868 0.028 0.000 0.939 552 T HN 0.343 nan 8.240 nan 0.000 0.439 553 Y N 4.203 124.499 120.300 -0.006 0.000 2.350 553 Y HA 0.615 5.165 4.550 -0.000 0.000 0.338 553 Y C -0.712 175.194 175.900 0.010 0.000 0.961 553 Y CA -1.006 57.085 58.100 -0.015 0.000 1.100 553 Y CB 1.057 39.532 38.460 0.025 0.000 1.179 553 Y HN 0.533 nan 8.280 nan 0.000 0.454 554 V N 2.487 122.101 119.914 -0.501 0.000 2.735 554 V HA 1.017 5.137 4.120 -0.000 0.000 0.310 554 V C -0.931 174.844 176.094 -0.531 0.000 1.061 554 V CA -0.715 61.386 62.300 -0.331 0.000 0.913 554 V CB 1.259 33.037 31.823 -0.075 0.000 1.005 554 V HN 1.117 nan 8.190 nan 0.000 0.428 555 A N 3.403 126.052 122.820 -0.285 0.000 2.385 555 A HA 0.698 5.018 4.320 -0.000 0.000 0.290 555 A C -0.612 176.958 177.584 -0.024 0.000 1.094 555 A CA -0.616 51.323 52.037 -0.163 0.000 0.729 555 A CB 0.813 19.789 19.000 -0.040 0.000 1.194 555 A HN 0.871 nan 8.150 nan 0.000 0.442 556 N N 2.162 120.873 118.700 0.018 0.000 2.564 556 N HA 0.390 5.130 4.740 -0.000 0.000 0.248 556 N C -1.299 174.232 175.510 0.034 0.000 0.986 556 N CA -0.162 52.909 53.050 0.035 0.000 0.921 556 N CB 2.066 40.581 38.487 0.046 0.000 1.136 556 N HN 0.334 nan 8.380 nan 0.000 0.509 557 V N 2.676 122.610 119.914 0.033 0.000 2.384 557 V HA 0.230 4.350 4.120 -0.000 0.000 0.287 557 V C 0.181 176.277 176.094 0.002 0.000 1.020 557 V CA -0.876 61.435 62.300 0.020 0.000 0.850 557 V CB 1.603 33.446 31.823 0.033 0.000 0.987 557 V HN 0.554 nan 8.190 nan 0.000 0.436 558 N N 6.644 125.344 118.700 0.000 0.000 2.426 558 N HA 0.344 5.084 4.740 -0.000 0.000 0.257 558 N C -2.030 173.470 175.510 -0.017 0.000 1.002 558 N CA -1.910 51.137 53.050 -0.005 0.000 0.942 558 N CB 2.428 40.921 38.487 0.011 0.000 1.112 558 N HN 0.246 nan 8.380 nan 0.000 0.499 559 P HA 0.096 nan 4.420 nan 0.000 0.234 559 P C 0.476 177.765 177.300 -0.019 0.000 1.167 559 P CA 0.775 63.846 63.100 -0.048 0.000 0.763 559 P CB 0.142 31.795 31.700 -0.079 0.000 0.835 560 G N -2.463 106.340 108.800 0.004 0.000 2.176 560 G HA2 0.005 3.965 3.960 -0.000 0.000 0.253 560 G HA3 0.005 3.965 3.960 -0.000 0.000 0.253 560 G C 0.430 175.355 174.900 0.042 0.000 0.979 560 G CA -0.355 44.761 45.100 0.027 0.000 0.641 560 G HN 0.775 nan 8.290 nan 0.000 0.530 561 G N -2.278 106.548 108.800 0.043 0.000 2.313 561 G HA2 0.467 4.427 3.960 -0.000 0.000 0.296 561 G HA3 0.467 4.427 3.960 -0.000 0.000 0.296 561 G C -0.742 174.224 174.900 0.110 0.000 1.356 561 G CA 0.088 45.241 45.100 0.088 0.000 0.833 561 G HN 1.320 nan 8.290 nan 0.000 0.552 562 W N 1.036 122.322 121.300 -0.023 0.000 2.257 562 W HA 0.496 5.156 4.660 0.000 0.000 0.337 562 W C 0.255 176.749 176.519 -0.042 0.000 1.321 562 W CA 1.361 58.687 57.345 -0.031 0.000 1.267 562 W CB 0.582 30.022 29.460 -0.033 0.000 1.187 562 W HN 1.033 nan 8.180 nan 0.000 0.565 563 A N 7.908 130.188 122.820 -0.899 0.000 2.486 563 A HA 0.570 4.890 4.320 -0.000 0.000 0.300 563 A C -2.632 174.099 177.584 -1.422 0.000 1.048 563 A CA -1.594 49.855 52.037 -0.979 0.000 0.696 563 A CB 1.370 20.100 19.000 -0.451 0.000 1.278 563 A HN 0.459 nan 8.150 nan 0.000 0.405 564 P HA 0.240 nan 4.420 nan 0.000 0.267 564 P C 0.864 177.914 177.300 -0.417 0.000 1.209 564 P CA 0.517 63.153 63.100 -0.773 0.000 0.763 564 P CB 1.286 32.752 31.700 -0.390 0.000 0.816 565 A N 4.155 126.802 122.820 -0.289 0.000 1.902 565 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 565 A C 2.271 179.789 177.584 -0.111 0.000 1.181 565 A CA 2.251 54.182 52.037 -0.177 0.000 0.623 565 A CB -1.504 17.432 19.000 -0.106 0.000 0.818 565 A HN 0.627 nan 8.150 nan 0.000 0.443 566 S N -0.365 115.290 115.700 -0.076 0.000 2.382 566 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 566 S C 1.755 176.335 174.600 -0.034 0.000 1.027 566 S CA 1.437 59.615 58.200 -0.036 0.000 0.991 566 S CB -0.943 62.253 63.200 -0.007 0.000 0.823 566 S HN 0.259 nan 8.310 nan 0.000 0.469 567 V N 1.805 121.685 119.914 -0.058 0.000 2.270 567 V HA -0.071 4.049 4.120 -0.000 0.000 0.245 567 V C 2.516 178.579 176.094 -0.052 0.000 1.043 567 V CA 1.648 63.924 62.300 -0.039 0.000 1.014 567 V CB -0.951 30.837 31.823 -0.059 0.000 0.645 567 V HN 0.437 nan 8.190 nan 0.000 0.447 568 L N 0.295 121.459 121.223 -0.098 0.000 2.046 568 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 568 L C 2.552 179.399 176.870 -0.039 0.000 1.077 568 L CA 1.913 56.701 54.840 -0.087 0.000 0.747 568 L CB -0.787 41.192 42.059 -0.134 0.000 0.896 568 L HN 0.190 nan 8.230 nan 0.000 0.432 569 R N -0.955 119.524 120.500 -0.035 0.000 2.092 569 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 569 R C 2.223 178.533 176.300 0.018 0.000 1.119 569 R CA 1.136 57.234 56.100 -0.002 0.000 0.970 569 R CB -0.496 29.796 30.300 -0.014 0.000 0.864 569 R HN 0.503 nan 8.270 nan 0.000 0.440 570 A N 0.473 123.298 122.820 0.009 0.000 1.930 570 A HA -0.079 4.240 4.320 -0.000 0.000 0.217 570 A C 2.289 179.887 177.584 0.024 0.000 1.175 570 A CA 1.092 53.141 52.037 0.020 0.000 0.627 570 A CB -0.390 18.621 19.000 0.019 0.000 0.815 570 A HN 0.101 nan 8.150 nan 0.000 0.443 571 V N -0.069 119.851 119.914 0.011 0.000 2.295 571 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 571 V C 3.073 179.167 176.094 -0.000 0.000 1.049 571 V CA 1.968 64.267 62.300 -0.001 0.000 1.024 571 V CB -1.194 30.616 31.823 -0.022 0.000 0.648 571 V HN 0.607 nan 8.190 nan 0.000 0.447 572 A N -0.282 122.557 122.820 0.032 0.000 1.902 572 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 572 A C 2.338 180.052 177.584 0.216 0.000 1.181 572 A CA 2.231 54.347 52.037 0.130 0.000 0.623 572 A CB -0.516 18.637 19.000 0.254 0.000 0.818 572 A HN 0.527 nan 8.150 nan 0.000 0.443 573 K N -0.577 119.906 120.400 0.139 0.000 2.209 573 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 573 K C 2.269 178.930 176.600 0.101 0.000 1.048 573 K CA 1.386 57.746 56.287 0.121 0.000 0.940 573 K CB -0.130 32.411 32.500 0.069 0.000 0.729 573 K HN 0.488 nan 8.250 nan 0.000 0.451 574 R N 0.151 120.693 120.500 0.072 0.000 2.066 574 R HA -0.043 4.297 4.340 -0.000 0.000 0.224 574 R C 1.597 177.934 176.300 0.061 0.000 1.122 574 R CA 1.058 57.191 56.100 0.054 0.000 0.974 574 R CB 0.135 30.456 30.300 0.034 0.000 0.871 574 R HN 0.118 nan 8.270 nan 0.000 0.435 575 E N -0.244 119.973 120.200 0.028 0.000 2.158 575 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 575 E C 1.794 178.420 176.600 0.042 0.000 0.982 575 E CA 0.946 57.339 56.400 -0.012 0.000 0.823 575 E CB -0.170 29.451 29.700 -0.131 0.000 0.766 575 E HN 0.456 nan 8.360 nan 0.000 0.468 576 Y N 1.144 121.528 120.300 0.140 0.000 2.163 576 Y HA -0.110 4.440 4.550 -0.000 0.000 0.288 576 Y C -0.342 175.659 175.900 0.168 0.000 1.136 576 Y CA 1.499 59.722 58.100 0.205 0.000 1.147 576 Y CB -1.222 37.349 38.460 0.184 0.000 0.987 576 Y HN 0.151 nan 8.280 nan 0.000 0.509 577 P HA -0.194 nan 4.420 nan 0.000 0.217 577 P C 1.134 178.473 177.300 0.065 0.000 1.150 577 P CA 1.733 64.886 63.100 0.089 0.000 0.832 577 P CB -0.035 31.694 31.700 0.048 0.000 0.787 578 K N -0.456 120.007 120.400 0.104 0.000 2.063 578 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 578 K C 2.141 178.829 176.600 0.147 0.000 1.048 578 K CA 1.370 57.718 56.287 0.103 0.000 0.928 578 K CB -0.609 31.953 32.500 0.103 0.000 0.713 578 K HN -0.001 nan 8.250 nan 0.000 0.442 579 F N 1.360 121.356 119.950 0.076 0.000 2.113 579 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 579 F C 1.604 177.468 175.800 0.106 0.000 1.103 579 F CA 1.202 59.273 58.000 0.118 0.000 1.248 579 F CB -0.483 38.571 39.000 0.090 0.000 0.999 579 F HN -0.053 nan 8.300 nan 0.000 0.475 580 L N 0.430 121.262 121.223 -0.653 0.000 2.083 580 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 580 L C 2.577 179.287 176.870 -0.267 0.000 1.083 580 L CA 1.679 56.087 54.840 -0.721 0.000 0.752 580 L CB -0.654 41.187 42.059 -0.363 0.000 0.899 580 L HN 0.137 nan 8.230 nan 0.000 0.433 581 K N -0.504 119.826 120.400 -0.117 0.000 2.031 581 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 581 K C 2.268 178.854 176.600 -0.023 0.000 1.049 581 K CA 1.113 57.385 56.287 -0.025 0.000 0.939 581 K CB -0.132 32.366 32.500 -0.004 0.000 0.717 581 K HN 0.143 nan 8.250 nan 0.000 0.438 582 R N 0.337 120.850 120.500 0.022 0.000 2.081 582 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 582 R C 2.218 178.577 176.300 0.099 0.000 1.131 582 R CA 1.400 57.558 56.100 0.096 0.000 0.960 582 R CB -0.272 30.140 30.300 0.187 0.000 0.856 582 R HN 0.159 nan 8.270 nan 0.000 0.436 583 F N 1.397 121.269 119.950 -0.130 0.000 2.113 583 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 583 F C 2.313 177.968 175.800 -0.242 0.000 1.103 583 F CA 2.124 59.958 58.000 -0.277 0.000 1.248 583 F CB -0.786 37.811 39.000 -0.671 0.000 0.999 583 F HN 0.113 nan 8.300 nan 0.000 0.475 584 T N -2.336 111.914 114.554 -0.508 0.000 2.821 584 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 584 T C 2.137 176.580 174.700 -0.428 0.000 1.046 584 T CA 1.481 63.238 62.100 -0.572 0.000 1.139 584 T CB -0.998 67.626 68.868 -0.406 0.000 0.871 584 T HN 0.274 nan 8.240 nan 0.000 0.454 585 S N 0.781 116.335 115.700 -0.243 0.000 2.382 585 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 585 S C 1.603 176.103 174.600 -0.167 0.000 1.027 585 S CA 1.181 59.284 58.200 -0.163 0.000 0.991 585 S CB -0.682 62.481 63.200 -0.060 0.000 0.823 585 S HN 0.656 nan 8.310 nan 0.000 0.469 586 Y N 2.572 122.713 120.300 -0.265 0.000 2.145 586 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 586 Y C 2.196 177.859 175.900 -0.395 0.000 1.145 586 Y CA 1.139 59.109 58.100 -0.217 0.000 1.148 586 Y CB -0.578 37.838 38.460 -0.073 0.000 0.981 586 Y HN 0.036 nan 8.280 nan 0.000 0.507 587 V N 0.661 120.181 119.914 -0.656 0.000 2.343 587 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 587 V C 2.236 177.904 176.094 -0.710 0.000 1.051 587 V CA 2.273 63.999 62.300 -0.958 0.000 1.036 587 V CB -0.832 30.430 31.823 -0.935 0.000 0.654 587 V HN 0.452 nan 8.190 nan 0.000 0.451 588 Q N -0.310 119.190 119.800 -0.500 0.000 2.084 588 Q HA -0.256 4.083 4.340 -0.000 0.000 0.202 588 Q C 2.428 178.239 176.000 -0.315 0.000 0.978 588 Q CA 1.908 57.498 55.803 -0.355 0.000 0.844 588 Q CB -0.192 28.384 28.738 -0.270 0.000 0.898 588 Q HN 0.739 nan 8.270 nan 0.000 0.426 589 E N 0.499 120.506 120.200 -0.321 0.000 2.072 589 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 589 E C 1.551 177.976 176.600 -0.290 0.000 0.985 589 E CA 0.825 57.072 56.400 -0.256 0.000 0.801 589 E CB 0.288 29.863 29.700 -0.207 0.000 0.750 589 E HN 0.051 nan 8.360 nan 0.000 0.452 590 K N -0.052 120.081 120.400 -0.447 0.000 2.305 590 K HA -0.019 4.301 4.320 -0.000 0.000 0.199 590 K C 2.132 178.593 176.600 -0.233 0.000 1.047 590 K CA 1.388 57.460 56.287 -0.358 0.000 0.976 590 K CB -0.036 32.174 32.500 -0.483 0.000 0.765 590 K HN 0.312 nan 8.250 nan 0.000 0.474 591 T N -1.519 112.852 114.554 -0.306 0.000 3.057 591 T HA 0.247 4.597 4.350 -0.000 0.000 0.254 591 T C 0.991 175.592 174.700 -0.166 0.000 1.094 591 T CA -0.012 61.959 62.100 -0.215 0.000 1.088 591 T CB -0.018 68.684 68.868 -0.277 0.000 0.934 591 T HN 0.055 nan 8.240 nan 0.000 0.497 592 A N 1.139 123.857 122.820 -0.170 0.000 2.566 592 A HA 0.485 4.805 4.320 -0.000 0.000 0.245 592 A C 1.748 179.276 177.584 -0.093 0.000 1.056 592 A CA 0.310 52.270 52.037 -0.127 0.000 0.757 592 A CB -1.254 17.673 19.000 -0.121 0.000 0.979 592 A HN 1.503 nan 8.150 nan 0.000 0.508 593 G N 1.427 110.180 108.800 -0.078 0.000 2.155 593 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 593 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 593 G C 0.157 175.026 174.900 -0.051 0.000 0.983 593 G CA 1.105 46.171 45.100 -0.056 0.000 0.676 593 G HN 0.850 nan 8.290 nan 0.000 0.528 594 K N 0.492 120.853 120.400 -0.064 0.000 2.156 594 K HA 0.645 4.965 4.320 -0.000 0.000 0.250 594 K C -2.157 174.405 176.600 -0.063 0.000 0.955 594 K CA -2.161 54.094 56.287 -0.055 0.000 0.855 594 K CB 0.954 33.422 32.500 -0.053 0.000 1.101 594 K HN -0.021 nan 8.250 nan 0.000 0.434 595 P HA 0.030 nan 4.420 nan 0.000 0.266 595 P C -0.539 176.702 177.300 -0.099 0.000 1.193 595 P CA 0.128 63.200 63.100 -0.046 0.000 0.770 595 P CB 0.322 32.010 31.700 -0.020 0.000 0.836 596 I N 2.460 122.950 120.570 -0.134 0.000 2.416 596 I HA 0.086 4.256 4.170 -0.000 0.000 0.288 596 I C 0.408 176.315 176.117 -0.351 0.000 1.051 596 I CA -0.489 60.612 61.300 -0.333 0.000 1.375 596 I CB 0.371 38.041 38.000 -0.551 0.000 1.407 596 I HN 0.175 nan 8.210 nan 0.000 0.516 597 L N 8.595 129.597 121.223 -0.367 0.000 2.259 597 L HA 0.468 4.808 4.340 -0.000 0.000 0.288 597 L C -0.692 175.996 176.870 -0.303 0.000 1.051 597 L CA 0.280 54.953 54.840 -0.280 0.000 0.824 597 L CB -0.153 41.701 42.059 -0.341 0.000 1.206 597 L HN 0.240 nan 8.230 nan 0.000 0.429 598 F N 0.000 119.987 119.950 0.062 0.000 2.286 598 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 598 F CA 0.000 58.095 58.000 0.158 0.000 1.383 598 F CB 0.000 39.076 39.000 0.127 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574