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 2pm6_1_C DATA FIRST_RESID 373 DATA SEQUENCE APTWYGEPSP AAHWAFGGKL VQITPDGKGV SITNPKISGL ESNTTLSEAL DATA SEQUENCE KTKDFKPLIN QRLVKVIDDV NEEDWNLLEK LSMDGTEEFL KEALAFDXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX QIETNFQPEG DFSLSGNIEQ TISKNLVSGN DATA SEQUENCE IKSAVKNSLE NDLLMEAMVI ALDSNNERLK ESVKNAYFAK YGSKSSLSRI DATA SEQUENCE LYSISKREVD DLVENLDVSQ WKFISKAIQN LYPNDIAQRN EMLIKLGDRL DATA SEQUENCE KENGHRQDSL TLYLAAGSLD KVASIWLSEF PDLEDKLKKD NKTIYEAHSE DATA SEQUENCE CLTEFIERFT VFSNFINGXX XINNEQLIAK FLEFINLTTS TGNFELATEF DATA SEQUENCE LNSLPSDNEE VKTEKARVLI ASG 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 373 A HA 0.000 nan 4.320 nan 0.000 0.244 373 A C 0.000 177.514 177.584 -0.117 0.000 1.274 373 A CA 0.000 51.984 52.037 -0.087 0.000 0.836 373 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 374 P HA 0.700 nan 4.420 nan 0.000 0.281 374 P C -0.431 176.695 177.300 -0.289 0.000 1.249 374 P CA -0.152 62.818 63.100 -0.217 0.000 0.810 374 P CB 1.124 32.668 31.700 -0.261 0.000 1.008 375 T N -3.204 111.184 114.554 -0.277 0.000 2.900 375 T HA 0.306 4.656 4.350 -0.000 0.000 0.295 375 T C 0.219 174.732 174.700 -0.311 0.000 1.044 375 T CA -0.826 61.103 62.100 -0.286 0.000 0.995 375 T CB 0.804 69.608 68.868 -0.106 0.000 1.072 375 T HN 0.414 nan 8.240 nan 0.000 0.473 376 W N 0.754 121.869 121.300 -0.309 0.000 2.354 376 W HA 0.130 4.790 4.660 -0.000 0.000 0.315 376 W C 0.150 176.199 176.519 -0.785 0.000 1.206 376 W CA 0.317 57.255 57.345 -0.679 0.000 1.290 376 W CB -0.162 28.650 29.460 -1.081 0.000 1.152 376 W HN 0.659 nan 8.180 nan 0.000 0.489 377 Y N -2.022 118.423 120.300 0.242 0.000 2.634 377 Y HA 0.593 5.143 4.550 -0.000 0.000 0.340 377 Y C 0.946 176.894 175.900 0.081 0.000 1.058 377 Y CA -1.748 56.433 58.100 0.134 0.000 1.081 377 Y CB 0.903 39.429 38.460 0.109 0.000 1.295 377 Y HN 0.017 nan 8.280 nan 0.000 0.487 378 G N 0.547 109.495 108.800 0.247 0.000 2.221 378 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.265 378 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.265 378 G C -0.427 174.524 174.900 0.085 0.000 1.041 378 G CA 0.148 45.331 45.100 0.139 0.000 0.807 378 G HN 0.551 nan 8.290 nan 0.000 0.502 379 E N 0.640 120.882 120.200 0.070 0.000 2.301 379 E HA 0.587 4.937 4.350 -0.000 0.000 0.275 379 E C -1.251 175.366 176.600 0.027 0.000 1.030 379 E CA -1.524 54.896 56.400 0.034 0.000 0.852 379 E CB 0.579 30.287 29.700 0.014 0.000 1.060 379 E HN 0.267 nan 8.360 nan 0.000 0.401 380 P HA 0.200 nan 4.420 nan 0.000 0.271 380 P C -1.328 175.973 177.300 0.001 0.000 1.238 380 P CA -0.195 62.911 63.100 0.008 0.000 0.794 380 P CB 0.641 32.342 31.700 0.002 0.000 0.959 381 S N -0.261 115.435 115.700 -0.006 0.000 2.715 381 S HA 0.244 4.714 4.470 -0.000 0.000 0.290 381 S C -2.596 171.988 174.600 -0.027 0.000 1.008 381 S CA -0.851 57.339 58.200 -0.018 0.000 0.850 381 S CB 0.093 63.284 63.200 -0.014 0.000 1.059 381 S HN 0.156 nan 8.310 nan 0.000 0.455 382 P HA 0.252 nan 4.420 nan 0.000 0.226 382 P C 0.833 178.089 177.300 -0.073 0.000 1.153 382 P CA 1.119 64.184 63.100 -0.058 0.000 0.777 382 P CB -0.155 31.500 31.700 -0.076 0.000 0.794 383 A N -0.939 121.829 122.820 -0.086 0.000 2.550 383 A HA -0.110 4.210 4.320 -0.000 0.000 0.298 383 A C 0.917 178.349 177.584 -0.255 0.000 1.485 383 A CA 0.480 52.438 52.037 -0.133 0.000 0.780 383 A CB -1.983 16.999 19.000 -0.030 0.000 1.045 383 A HN 0.428 nan 8.150 nan 0.000 0.423 384 A N 0.610 123.267 122.820 -0.273 0.000 2.409 384 A HA 0.580 4.900 4.320 -0.000 0.000 0.246 384 A C 0.464 177.723 177.584 -0.542 0.000 1.099 384 A CA 0.535 52.388 52.037 -0.307 0.000 0.789 384 A CB 0.179 19.002 19.000 -0.296 0.000 1.053 384 A HN 1.011 nan 8.150 nan 0.000 0.503 385 H N -1.854 117.131 119.070 -0.142 0.000 3.085 385 H HA 0.226 4.782 4.556 -0.000 0.000 0.356 385 H C -1.481 173.799 175.328 -0.079 0.000 1.178 385 H CA -0.488 55.529 56.048 -0.052 0.000 1.214 385 H CB 0.716 30.490 29.762 0.020 0.000 1.881 385 H HN 0.821 nan 8.280 nan 0.000 0.538 386 W N 1.040 122.427 121.300 0.144 0.000 2.166 386 W HA 0.592 5.252 4.660 -0.000 0.000 0.364 386 W C 0.106 176.692 176.519 0.111 0.000 1.344 386 W CA -0.073 57.326 57.345 0.090 0.000 1.471 386 W CB 1.054 30.549 29.460 0.060 0.000 1.220 386 W HN 0.669 nan 8.180 nan 0.000 0.666 387 A N 0.950 124.020 122.820 0.417 0.000 2.612 387 A HA 0.477 4.797 4.320 -0.000 0.000 0.293 387 A C -1.489 176.275 177.584 0.300 0.000 1.075 387 A CA -1.018 51.198 52.037 0.298 0.000 0.680 387 A CB 0.337 19.473 19.000 0.227 0.000 1.279 387 A HN 0.515 nan 8.150 nan 0.000 0.411 388 F N 1.633 121.677 119.950 0.157 0.000 2.637 388 F HA 0.335 4.862 4.527 -0.000 0.000 0.372 388 F C 1.487 177.410 175.800 0.205 0.000 1.107 388 F CA 2.170 60.269 58.000 0.166 0.000 1.325 388 F CB 0.387 39.485 39.000 0.163 0.000 1.016 388 F HN 1.909 nan 8.300 nan 0.000 0.593 389 G N 2.645 111.020 108.800 -0.708 0.000 2.157 389 G HA2 0.026 3.985 3.960 -0.000 0.000 0.248 389 G HA3 0.026 3.985 3.960 -0.000 0.000 0.248 389 G C 1.016 175.705 174.900 -0.351 0.000 0.979 389 G CA 0.563 45.267 45.100 -0.660 0.000 0.650 389 G HN 2.322 nan 8.290 nan 0.000 0.529 390 G N -0.836 107.874 108.800 -0.149 0.000 2.198 390 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.257 390 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.257 390 G C 0.130 175.113 174.900 0.139 0.000 1.042 390 G CA 1.125 46.220 45.100 -0.008 0.000 0.791 390 G HN 1.004 nan 8.290 nan 0.000 0.502 391 K N -0.763 119.734 120.400 0.161 0.000 2.130 391 K HA 0.694 5.014 4.320 -0.000 0.000 0.268 391 K C -0.388 176.320 176.600 0.180 0.000 0.983 391 K CA -0.966 55.405 56.287 0.139 0.000 0.893 391 K CB 2.028 34.589 32.500 0.101 0.000 1.066 391 K HN 0.129 nan 8.250 nan 0.000 0.450 392 L N 3.064 124.297 121.223 0.016 0.000 2.341 392 L HA 0.405 4.745 4.340 -0.000 0.000 0.278 392 L C -1.216 175.588 176.870 -0.109 0.000 1.005 392 L CA -0.642 54.084 54.840 -0.190 0.000 0.818 392 L CB 1.825 43.598 42.059 -0.477 0.000 1.259 392 L HN 0.348 nan 8.230 nan 0.000 0.418 393 V N 5.006 124.873 119.914 -0.078 0.000 2.667 393 V HA 0.744 4.864 4.120 -0.000 0.000 0.308 393 V C -0.559 175.507 176.094 -0.047 0.000 1.048 393 V CA -0.473 61.816 62.300 -0.019 0.000 0.928 393 V CB 1.638 33.494 31.823 0.056 0.000 1.004 393 V HN 0.914 nan 8.190 nan 0.000 0.444 394 Q N 2.831 122.611 119.800 -0.034 0.000 2.527 394 Q HA 0.595 4.935 4.340 -0.000 0.000 0.280 394 Q C -1.783 174.205 176.000 -0.020 0.000 0.977 394 Q CA -0.898 54.877 55.803 -0.046 0.000 0.837 394 Q CB 1.923 30.606 28.738 -0.092 0.000 1.454 394 Q HN 0.560 nan 8.270 nan 0.000 0.387 395 I N 2.491 123.052 120.570 -0.016 0.000 2.575 395 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 395 I C 0.888 176.996 176.117 -0.015 0.000 1.085 395 I CA -0.187 61.109 61.300 -0.006 0.000 1.403 395 I CB 1.422 39.423 38.000 0.001 0.000 1.409 395 I HN 0.832 nan 8.210 nan 0.000 0.557 396 T N 2.458 117.006 114.554 -0.010 0.000 2.813 396 T HA 0.179 4.529 4.350 -0.000 0.000 0.297 396 T C -1.785 172.908 174.700 -0.012 0.000 1.036 396 T CA -1.395 60.697 62.100 -0.013 0.000 1.044 396 T CB 0.948 69.811 68.868 -0.009 0.000 0.993 396 T HN 0.350 nan 8.240 nan 0.000 0.535 397 P HA -0.154 nan 4.420 nan 0.000 0.216 397 P C 1.353 178.648 177.300 -0.008 0.000 1.153 397 P CA 1.375 64.467 63.100 -0.013 0.000 0.858 397 P CB -0.107 31.585 31.700 -0.014 0.000 0.789 398 D N -1.531 118.865 120.400 -0.006 0.000 2.378 398 D HA -0.074 4.566 4.640 -0.000 0.000 0.222 398 D C 1.333 177.633 176.300 -0.000 0.000 0.980 398 D CA 1.106 55.104 54.000 -0.003 0.000 0.907 398 D CB -0.922 39.877 40.800 -0.002 0.000 0.899 398 D HN 0.250 nan 8.370 nan 0.000 0.527 399 G N 1.412 110.211 108.800 -0.001 0.000 2.187 399 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.261 399 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.261 399 G C 0.784 175.687 174.900 0.006 0.000 1.000 399 G CA 0.726 45.827 45.100 0.003 0.000 0.718 399 G HN 0.502 nan 8.290 nan 0.000 0.519 400 K N -0.658 119.745 120.400 0.004 0.000 2.477 400 K HA 0.415 4.735 4.320 -0.000 0.000 0.208 400 K C 1.096 177.700 176.600 0.006 0.000 1.117 400 K CA 0.291 56.581 56.287 0.006 0.000 1.039 400 K CB 1.390 33.893 32.500 0.005 0.000 0.937 400 K HN 0.436 nan 8.250 nan 0.000 0.570 401 G N 0.269 109.072 108.800 0.004 0.000 2.730 401 G HA2 0.591 4.551 3.960 -0.000 0.000 0.289 401 G HA3 0.591 4.551 3.960 -0.000 0.000 0.289 401 G C -1.379 173.523 174.900 0.004 0.000 1.341 401 G CA -0.455 44.648 45.100 0.004 0.000 0.932 401 G HN -0.087 nan 8.290 nan 0.000 0.481 402 V N 0.035 119.952 119.914 0.005 0.000 2.656 402 V HA 0.680 4.800 4.120 -0.000 0.000 0.307 402 V C -0.064 176.031 176.094 0.002 0.000 1.051 402 V CA -0.767 61.536 62.300 0.006 0.000 0.893 402 V CB 1.682 33.513 31.823 0.013 0.000 0.999 402 V HN 0.843 nan 8.190 nan 0.000 0.426 403 S N 4.835 120.532 115.700 -0.005 0.000 2.537 403 S HA 0.840 5.310 4.470 -0.000 0.000 0.301 403 S C -0.921 173.672 174.600 -0.010 0.000 1.092 403 S CA -0.503 57.690 58.200 -0.011 0.000 1.048 403 S CB 0.945 64.132 63.200 -0.023 0.000 1.053 403 S HN 0.547 nan 8.310 nan 0.000 0.501 404 I N 3.776 124.343 120.570 -0.006 0.000 2.531 404 I HA 0.318 4.488 4.170 -0.000 0.000 0.283 404 I C -0.106 176.009 176.117 -0.004 0.000 1.083 404 I CA -0.421 60.879 61.300 0.000 0.000 1.071 404 I CB 2.023 40.036 38.000 0.022 0.000 1.210 404 I HN 0.782 nan 8.210 nan 0.000 0.450 405 T N 0.938 115.481 114.554 -0.018 0.000 2.773 405 T HA 0.516 4.866 4.350 -0.000 0.000 0.278 405 T C -0.432 174.265 174.700 -0.005 0.000 1.011 405 T CA -0.931 61.160 62.100 -0.016 0.000 1.014 405 T CB 1.827 70.678 68.868 -0.028 0.000 1.293 405 T HN 0.371 nan 8.240 nan 0.000 0.554 406 N N 1.623 120.322 118.700 -0.001 0.000 2.904 406 N HA 0.452 5.192 4.740 -0.000 0.000 0.257 406 N C -2.753 172.775 175.510 0.030 0.000 1.363 406 N CA -1.060 52.000 53.050 0.016 0.000 0.856 406 N CB 0.564 39.039 38.487 -0.020 0.000 1.166 406 N HN 0.491 nan 8.380 nan 0.000 0.499 407 P HA -0.120 nan 4.420 nan 0.000 0.271 407 P C -0.484 176.858 177.300 0.071 0.000 1.197 407 P CA 0.320 63.459 63.100 0.065 0.000 0.777 407 P CB 0.473 32.240 31.700 0.112 0.000 0.827 408 K N 2.980 123.409 120.400 0.048 0.000 2.211 408 K HA 0.359 4.679 4.320 -0.000 0.000 0.275 408 K C -0.874 175.752 176.600 0.043 0.000 1.024 408 K CA -0.065 56.241 56.287 0.032 0.000 0.887 408 K CB 0.691 33.200 32.500 0.015 0.000 1.084 408 K HN 0.210 nan 8.250 nan 0.000 0.463 409 I N 2.950 123.536 120.570 0.027 0.000 2.410 409 I HA 0.071 4.241 4.170 -0.000 0.000 0.286 409 I C -0.045 176.072 176.117 -0.000 0.000 1.009 409 I CA -0.560 60.747 61.300 0.013 0.000 1.111 409 I CB 1.268 39.257 38.000 -0.018 0.000 1.262 409 I HN 0.740 nan 8.210 nan 0.000 0.443 410 S N 3.644 119.345 115.700 0.001 0.000 2.563 410 S HA 0.316 4.786 4.470 -0.000 0.000 0.294 410 S C 1.267 175.872 174.600 0.008 0.000 1.279 410 S CA 0.308 58.510 58.200 0.002 0.000 1.069 410 S CB 0.660 63.861 63.200 0.001 0.000 0.828 410 S HN 1.287 nan 8.310 nan 0.000 0.497 411 G N 1.742 110.552 108.800 0.015 0.000 2.176 411 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 411 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 411 G C -0.190 174.738 174.900 0.047 0.000 0.979 411 G CA 0.187 45.307 45.100 0.033 0.000 0.641 411 G HN 0.982 nan 8.290 nan 0.000 0.530 412 L N 1.582 122.820 121.223 0.026 0.000 2.417 412 L HA 0.604 4.944 4.340 -0.000 0.000 0.259 412 L C -0.147 176.721 176.870 -0.003 0.000 1.023 412 L CA -0.671 54.181 54.840 0.021 0.000 0.901 412 L CB 0.441 42.504 42.059 0.006 0.000 1.227 412 L HN 0.398 nan 8.230 nan 0.000 0.454 413 E N 1.766 121.962 120.200 -0.006 0.000 2.299 413 E HA 0.363 4.713 4.350 -0.000 0.000 0.265 413 E C -0.907 175.678 176.600 -0.025 0.000 0.911 413 E CA -0.953 55.438 56.400 -0.015 0.000 0.789 413 E CB 1.938 31.634 29.700 -0.007 0.000 1.246 413 E HN 0.300 nan 8.360 nan 0.000 0.427 414 S N 1.298 116.980 115.700 -0.030 0.000 2.510 414 S HA 0.004 4.474 4.470 -0.000 0.000 0.279 414 S C 0.200 174.800 174.600 0.000 0.000 1.284 414 S CA -0.588 57.592 58.200 -0.033 0.000 1.059 414 S CB -0.020 63.157 63.200 -0.038 0.000 0.901 414 S HN 0.516 nan 8.310 nan 0.000 0.491 415 N N 4.396 123.109 118.700 0.021 0.000 2.454 415 N HA 0.024 4.764 4.740 -0.000 0.000 0.285 415 N C 0.883 176.436 175.510 0.072 0.000 1.233 415 N CA 0.192 53.282 53.050 0.067 0.000 1.036 415 N CB 0.243 38.816 38.487 0.142 0.000 1.423 415 N HN 0.652 nan 8.380 nan 0.000 0.495 416 T N 1.010 115.590 114.554 0.044 0.000 2.851 416 T HA -0.077 4.273 4.350 -0.000 0.000 0.262 416 T C 1.705 176.430 174.700 0.042 0.000 1.043 416 T CA 1.248 63.371 62.100 0.037 0.000 1.140 416 T CB -0.062 68.817 68.868 0.018 0.000 0.872 416 T HN 0.431 nan 8.240 nan 0.000 0.446 417 T N 2.641 117.219 114.554 0.041 0.000 2.720 417 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 417 T C 1.884 176.622 174.700 0.064 0.000 1.037 417 T CA 0.933 63.056 62.100 0.038 0.000 1.144 417 T CB -0.461 68.428 68.868 0.035 0.000 0.864 417 T HN 0.110 nan 8.240 nan 0.000 0.444 418 L N 1.019 122.310 121.223 0.113 0.000 2.056 418 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 418 L C 2.522 179.477 176.870 0.141 0.000 1.078 418 L CA 1.629 56.573 54.840 0.173 0.000 0.749 418 L CB -0.870 41.340 42.059 0.251 0.000 0.901 418 L HN 0.091 nan 8.230 nan 0.000 0.433 419 S N -0.343 115.431 115.700 0.124 0.000 2.353 419 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 419 S C 1.732 176.349 174.600 0.028 0.000 1.035 419 S CA 1.691 59.946 58.200 0.092 0.000 1.025 419 S CB -0.336 62.913 63.200 0.081 0.000 0.902 419 S HN 0.548 nan 8.310 nan 0.000 0.440 420 E N 1.244 121.447 120.200 0.006 0.000 2.005 420 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 420 E C 2.452 178.986 176.600 -0.110 0.000 1.010 420 E CA 1.113 57.489 56.400 -0.040 0.000 0.825 420 E CB -0.415 29.264 29.700 -0.035 0.000 0.769 420 E HN 0.457 nan 8.360 nan 0.000 0.456 421 A N 1.104 123.837 122.820 -0.145 0.000 1.896 421 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 421 A C 2.192 179.488 177.584 -0.480 0.000 1.206 421 A CA 1.799 53.599 52.037 -0.396 0.000 0.647 421 A CB -0.872 17.961 19.000 -0.278 0.000 0.828 421 A HN 0.246 nan 8.150 nan 0.000 0.455 422 L N 0.255 121.386 121.223 -0.153 0.000 2.191 422 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 422 L C 2.460 179.275 176.870 -0.092 0.000 1.103 422 L CA 2.540 57.347 54.840 -0.055 0.000 0.769 422 L CB -0.510 41.568 42.059 0.031 0.000 0.908 422 L HN 0.693 nan 8.230 nan 0.000 0.438 423 K N -1.847 118.495 120.400 -0.096 0.000 2.067 423 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 423 K C 1.862 178.399 176.600 -0.104 0.000 1.048 423 K CA 1.510 57.752 56.287 -0.074 0.000 0.954 423 K CB -0.782 31.691 32.500 -0.045 0.000 0.737 423 K HN 0.343 nan 8.250 nan 0.000 0.444 424 T N -1.383 113.081 114.554 -0.149 0.000 2.770 424 T HA -0.059 4.291 4.350 -0.000 0.000 0.263 424 T C 1.208 175.793 174.700 -0.193 0.000 1.039 424 T CA 1.129 63.137 62.100 -0.153 0.000 1.142 424 T CB -0.164 68.608 68.868 -0.160 0.000 0.868 424 T HN 0.369 nan 8.240 nan 0.000 0.435 425 K N 0.987 121.181 120.400 -0.343 0.000 3.343 425 K HA -0.142 4.178 4.320 -0.000 0.000 0.280 425 K C -1.243 175.095 176.600 -0.437 0.000 1.330 425 K CA 0.807 56.869 56.287 -0.376 0.000 0.824 425 K CB -1.744 30.674 32.500 -0.138 0.000 1.603 425 K HN 0.615 nan 8.250 nan 0.000 0.518 426 D N 0.247 120.314 120.400 -0.554 0.000 2.461 426 D HA 0.317 4.957 4.640 -0.000 0.000 0.240 426 D C 0.369 176.419 176.300 -0.416 0.000 1.094 426 D CA -0.567 53.247 54.000 -0.311 0.000 0.868 426 D CB 0.028 40.735 40.800 -0.156 0.000 1.062 426 D HN 0.087 nan 8.370 nan 0.000 0.530 427 F N 2.126 122.129 119.950 0.087 0.000 2.693 427 F HA 0.182 4.709 4.527 -0.000 0.000 0.303 427 F C 2.173 178.055 175.800 0.137 0.000 1.097 427 F CA -0.389 57.688 58.000 0.128 0.000 1.330 427 F CB 0.269 39.386 39.000 0.195 0.000 1.067 427 F HN 0.169 nan 8.300 nan 0.000 0.565 428 K N 0.793 121.320 120.400 0.213 0.000 2.020 428 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 428 K C -0.519 176.150 176.600 0.114 0.000 1.050 428 K CA 1.661 58.043 56.287 0.158 0.000 0.929 428 K CB -1.823 30.738 32.500 0.101 0.000 0.714 428 K HN 0.252 nan 8.250 nan 0.000 0.443 429 P HA -0.123 nan 4.420 nan 0.000 0.215 429 P C 1.728 179.053 177.300 0.042 0.000 1.153 429 P CA 0.937 64.061 63.100 0.039 0.000 0.853 429 P CB 0.024 31.733 31.700 0.014 0.000 0.788 430 L N -1.074 120.204 121.223 0.091 0.000 2.072 430 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 430 L C 2.033 178.912 176.870 0.015 0.000 1.079 430 L CA 1.306 56.196 54.840 0.083 0.000 0.752 430 L CB -0.520 41.671 42.059 0.220 0.000 0.906 430 L HN -0.130 nan 8.230 nan 0.000 0.436 431 I N 0.266 120.932 120.570 0.159 0.000 2.163 431 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 431 I C 2.129 178.240 176.117 -0.010 0.000 1.085 431 I CA 1.620 63.027 61.300 0.179 0.000 1.347 431 I CB -1.643 36.536 38.000 0.298 0.000 1.044 431 I HN 0.374 nan 8.210 nan 0.000 0.408 432 N N 0.475 119.180 118.700 0.008 0.000 2.188 432 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 432 N C 1.885 177.338 175.510 -0.094 0.000 1.018 432 N CA 0.946 53.980 53.050 -0.027 0.000 0.858 432 N CB -0.025 38.465 38.487 0.003 0.000 0.989 432 N HN 0.371 nan 8.380 nan 0.000 0.426 433 Q N -0.344 119.387 119.800 -0.114 0.000 2.050 433 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 433 Q C 1.757 177.608 176.000 -0.247 0.000 0.980 433 Q CA 0.959 56.677 55.803 -0.141 0.000 0.840 433 Q CB 0.066 28.737 28.738 -0.113 0.000 0.898 433 Q HN 0.213 nan 8.270 nan 0.000 0.424 434 R N 0.328 120.567 120.500 -0.435 0.000 2.115 434 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 434 R C 2.056 177.997 176.300 -0.599 0.000 1.111 434 R CA 0.637 56.289 56.100 -0.746 0.000 0.976 434 R CB -0.497 28.778 30.300 -1.708 0.000 0.870 434 R HN 0.216 nan 8.270 nan 0.000 0.445 435 L N 0.435 121.436 121.223 -0.370 0.000 2.291 435 L HA -0.031 4.309 4.340 -0.000 0.000 0.214 435 L C 1.920 178.728 176.870 -0.103 0.000 1.120 435 L CA 1.110 55.857 54.840 -0.155 0.000 0.799 435 L CB -0.063 41.978 42.059 -0.031 0.000 0.925 435 L HN -0.166 nan 8.230 nan 0.000 0.446 436 V N -0.788 119.055 119.914 -0.118 0.000 2.719 436 V HA -0.120 4.000 4.120 -0.000 0.000 0.252 436 V C 1.244 177.293 176.094 -0.076 0.000 1.065 436 V CA 1.262 63.516 62.300 -0.077 0.000 1.086 436 V CB -0.448 31.334 31.823 -0.068 0.000 0.700 436 V HN 0.406 nan 8.190 nan 0.000 0.467 437 K N -0.119 120.216 120.400 -0.108 0.000 3.123 437 K HA 0.325 4.645 4.320 -0.000 0.000 0.209 437 K C -0.382 176.158 176.600 -0.099 0.000 1.132 437 K CA -0.138 56.096 56.287 -0.088 0.000 0.992 437 K CB 1.612 34.062 32.500 -0.083 0.000 0.773 437 K HN 0.173 nan 8.250 nan 0.000 0.458 438 V N 2.016 121.874 119.914 -0.094 0.000 2.999 438 V HA 0.068 4.188 4.120 -0.000 0.000 0.307 438 V C 1.233 177.308 176.094 -0.031 0.000 1.084 438 V CA -0.025 62.235 62.300 -0.067 0.000 1.155 438 V CB 0.331 32.149 31.823 -0.009 0.000 0.975 438 V HN 0.422 nan 8.190 nan 0.000 0.490 439 I N 2.473 123.034 120.570 -0.015 0.000 4.827 439 I HA 0.252 4.422 4.170 -0.000 0.000 0.222 439 I C 0.723 176.837 176.117 -0.006 0.000 0.965 439 I CA 0.098 61.388 61.300 -0.017 0.000 1.531 439 I CB -0.585 37.400 38.000 -0.025 0.000 1.390 439 I HN 0.704 nan 8.210 nan 0.000 0.440 440 D N 1.243 121.641 120.400 -0.004 0.000 2.354 440 D HA -0.011 4.629 4.640 -0.000 0.000 0.247 440 D C 0.223 176.531 176.300 0.014 0.000 1.138 440 D CA -0.239 53.761 54.000 -0.001 0.000 0.958 440 D CB 1.200 41.994 40.800 -0.010 0.000 1.144 440 D HN 0.370 nan 8.370 nan 0.000 0.458 441 D N 0.443 120.850 120.400 0.013 0.000 2.117 441 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 441 D C 2.161 178.477 176.300 0.027 0.000 0.987 441 D CA 0.957 54.970 54.000 0.021 0.000 0.829 441 D CB -0.070 40.738 40.800 0.014 0.000 0.961 441 D HN 0.233 nan 8.370 nan 0.000 0.460 442 V N 1.753 121.677 119.914 0.018 0.000 2.252 442 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 442 V C 2.298 178.402 176.094 0.016 0.000 1.056 442 V CA 2.002 64.313 62.300 0.019 0.000 1.022 442 V CB -0.749 31.083 31.823 0.016 0.000 0.641 442 V HN 0.136 nan 8.190 nan 0.000 0.445 443 N N 0.049 118.756 118.700 0.013 0.000 2.104 443 N HA -0.235 4.505 4.740 -0.000 0.000 0.190 443 N C 1.930 177.515 175.510 0.124 0.000 1.024 443 N CA 1.946 55.014 53.050 0.030 0.000 0.853 443 N CB -0.233 38.292 38.487 0.064 0.000 1.008 443 N HN 0.630 nan 8.380 nan 0.000 0.424 444 E N 0.215 120.482 120.200 0.112 0.000 2.085 444 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 444 E C 1.496 178.168 176.600 0.119 0.000 0.994 444 E CA 1.159 57.639 56.400 0.133 0.000 0.801 444 E CB -0.055 29.691 29.700 0.077 0.000 0.743 444 E HN 0.520 nan 8.360 nan 0.000 0.453 445 E N 0.312 120.555 120.200 0.072 0.000 2.110 445 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 445 E C 1.820 178.446 176.600 0.044 0.000 0.988 445 E CA 1.161 57.597 56.400 0.059 0.000 0.804 445 E CB -0.027 29.701 29.700 0.046 0.000 0.745 445 E HN 0.308 nan 8.360 nan 0.000 0.458 446 D N 0.152 120.552 120.400 -0.001 0.000 2.078 446 D HA -0.152 4.488 4.640 -0.000 0.000 0.193 446 D C 1.603 177.794 176.300 -0.181 0.000 0.990 446 D CA 0.950 54.880 54.000 -0.116 0.000 0.827 446 D CB -0.451 40.168 40.800 -0.301 0.000 0.975 446 D HN 0.267 nan 8.370 nan 0.000 0.451 447 W N 1.525 122.803 121.300 -0.036 0.000 2.392 447 W HA -0.057 4.603 4.660 0.000 0.000 0.279 447 W C 2.286 178.797 176.519 -0.013 0.000 1.225 447 W CA 0.284 57.612 57.345 -0.028 0.000 1.233 447 W CB -0.302 29.137 29.460 -0.035 0.000 1.122 447 W HN -0.017 nan 8.180 nan 0.000 0.561 448 N N 0.409 119.216 118.700 0.178 0.000 2.120 448 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 448 N C 1.689 177.235 175.510 0.060 0.000 1.024 448 N CA 1.519 54.639 53.050 0.117 0.000 0.852 448 N CB -0.836 37.709 38.487 0.096 0.000 1.003 448 N HN 0.148 nan 8.380 nan 0.000 0.424 449 L N 1.803 123.038 121.223 0.020 0.000 1.970 449 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 449 L C 2.113 178.885 176.870 -0.165 0.000 1.071 449 L CA 1.479 56.287 54.840 -0.054 0.000 0.751 449 L CB -0.995 41.034 42.059 -0.050 0.000 0.889 449 L HN 0.102 nan 8.230 nan 0.000 0.432 450 L N -0.351 120.789 121.223 -0.139 0.000 2.081 450 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 450 L C 2.618 179.411 176.870 -0.128 0.000 1.080 450 L CA 1.890 56.622 54.840 -0.180 0.000 0.754 450 L CB -0.806 41.185 42.059 -0.114 0.000 0.893 450 L HN 0.557 nan 8.230 nan 0.000 0.433 451 E N 0.972 121.181 120.200 0.014 0.000 2.012 451 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 451 E C 2.162 178.748 176.600 -0.024 0.000 1.007 451 E CA 1.628 58.055 56.400 0.045 0.000 0.816 451 E CB 0.006 29.759 29.700 0.088 0.000 0.762 451 E HN 0.357 nan 8.360 nan 0.000 0.451 452 K N -0.020 120.365 120.400 -0.024 0.000 2.113 452 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 452 K C 2.246 178.788 176.600 -0.097 0.000 1.047 452 K CA 1.198 57.485 56.287 0.001 0.000 0.928 452 K CB -0.245 32.312 32.500 0.096 0.000 0.716 452 K HN 0.184 nan 8.250 nan 0.000 0.446 453 L N 0.697 121.718 121.223 -0.337 0.000 2.275 453 L HA -0.085 4.255 4.340 -0.000 0.000 0.215 453 L C 2.206 178.691 176.870 -0.640 0.000 1.119 453 L CA 1.422 55.893 54.840 -0.614 0.000 0.790 453 L CB -0.281 41.195 42.059 -0.972 0.000 0.919 453 L HN 0.012 nan 8.230 nan 0.000 0.443 454 S N -1.859 113.601 115.700 -0.399 0.000 2.496 454 S HA 0.016 4.486 4.470 -0.000 0.000 0.224 454 S C 1.729 176.385 174.600 0.093 0.000 0.996 454 S CA 0.526 58.697 58.200 -0.048 0.000 0.927 454 S CB 0.008 63.290 63.200 0.137 0.000 0.774 454 S HN 0.445 nan 8.310 nan 0.000 0.524 455 M N 0.528 120.150 119.600 0.037 0.000 2.384 455 M HA 0.126 4.606 4.480 -0.000 0.000 0.258 455 M C 1.453 177.799 176.300 0.075 0.000 1.130 455 M CA 0.896 56.237 55.300 0.069 0.000 1.187 455 M CB -0.420 32.216 32.600 0.060 0.000 1.307 455 M HN 0.097 nan 8.290 nan 0.000 0.468 456 D N 0.594 121.036 120.400 0.070 0.000 2.224 456 D HA 0.098 4.738 4.640 -0.000 0.000 0.205 456 D C 0.883 177.246 176.300 0.104 0.000 0.965 456 D CA 1.160 55.217 54.000 0.093 0.000 0.852 456 D CB -0.311 40.567 40.800 0.129 0.000 0.947 456 D HN 0.480 nan 8.370 nan 0.000 0.494 457 G N 0.206 109.060 108.800 0.091 0.000 2.879 457 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.686 457 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.686 457 G C 0.748 175.729 174.900 0.136 0.000 1.115 457 G CA 0.260 45.442 45.100 0.137 0.000 0.770 457 G HN 0.117 nan 8.290 nan 0.000 0.601 458 T N 0.119 114.764 114.554 0.152 0.000 2.522 458 T HA -0.351 3.999 4.350 -0.000 0.000 0.253 458 T C 1.950 176.759 174.700 0.180 0.000 1.218 458 T CA 3.012 65.194 62.100 0.137 0.000 1.155 458 T CB -0.387 68.561 68.868 0.134 0.000 0.855 458 T HN 0.917 nan 8.240 nan 0.000 0.435 459 E N -0.359 119.922 120.200 0.134 0.000 2.049 459 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 459 E C 2.326 178.993 176.600 0.112 0.000 1.007 459 E CA 1.568 58.034 56.400 0.110 0.000 0.809 459 E CB -0.159 29.588 29.700 0.078 0.000 0.749 459 E HN 0.521 nan 8.360 nan 0.000 0.450 460 E N -0.199 120.070 120.200 0.115 0.000 2.265 460 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 460 E C 1.654 178.322 176.600 0.115 0.000 0.996 460 E CA 0.522 56.980 56.400 0.096 0.000 0.832 460 E CB -0.268 29.486 29.700 0.090 0.000 0.756 460 E HN 0.364 nan 8.360 nan 0.000 0.491 461 F N 0.756 120.716 119.950 0.018 0.000 2.149 461 F HA -0.047 4.480 4.527 -0.000 0.000 0.294 461 F C 2.015 177.832 175.800 0.029 0.000 1.095 461 F CA 0.872 58.880 58.000 0.014 0.000 1.276 461 F CB -0.203 38.792 39.000 -0.008 0.000 1.023 461 F HN -0.096 nan 8.300 nan 0.000 0.480 462 L N 0.249 121.521 121.223 0.081 0.000 2.131 462 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 462 L C 2.359 179.179 176.870 -0.084 0.000 1.092 462 L CA 1.358 56.188 54.840 -0.018 0.000 0.759 462 L CB -0.632 41.494 42.059 0.112 0.000 0.903 462 L HN 0.128 nan 8.230 nan 0.000 0.435 463 K N -0.074 120.298 120.400 -0.047 0.000 2.103 463 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 463 K C 1.939 178.487 176.600 -0.086 0.000 1.052 463 K CA 1.133 57.394 56.287 -0.042 0.000 0.945 463 K CB 0.049 32.547 32.500 -0.004 0.000 0.722 463 K HN 0.239 nan 8.250 nan 0.000 0.443 464 E N -0.142 119.981 120.200 -0.129 0.000 2.481 464 E HA -0.013 4.337 4.350 -0.000 0.000 0.195 464 E C 0.948 177.413 176.600 -0.225 0.000 1.047 464 E CA 0.231 56.546 56.400 -0.142 0.000 0.867 464 E CB 0.313 29.952 29.700 -0.102 0.000 0.858 464 E HN 0.262 nan 8.360 nan 0.000 0.513 465 A N 0.101 122.717 122.820 -0.339 0.000 2.390 465 A HA 0.254 4.574 4.320 -0.000 0.000 0.232 465 A C 1.331 178.808 177.584 -0.178 0.000 1.233 465 A CA -0.230 51.613 52.037 -0.323 0.000 0.907 465 A CB 0.337 18.948 19.000 -0.649 0.000 0.967 465 A HN 0.269 nan 8.150 nan 0.000 0.512 466 L N -1.130 119.969 121.223 -0.206 0.000 2.966 466 L HA 0.351 4.691 4.340 -0.000 0.000 0.262 466 L C 1.081 177.738 176.870 -0.355 0.000 1.165 466 L CA -0.001 54.675 54.840 -0.273 0.000 0.978 466 L CB 0.268 42.240 42.059 -0.145 0.000 1.337 466 L HN 0.315 nan 8.230 nan 0.000 0.563 467 A N 0.264 122.945 122.820 -0.232 0.000 2.366 467 A HA 0.508 4.828 4.320 -0.000 0.000 0.249 467 A C -0.601 176.849 177.584 -0.223 0.000 1.084 467 A CA -0.064 51.901 52.037 -0.120 0.000 0.794 467 A CB 0.099 19.084 19.000 -0.025 0.000 1.034 467 A HN 0.064 nan 8.150 nan 0.000 0.491 468 F N 0.926 120.819 119.950 -0.095 0.000 2.377 468 F HA 0.229 4.756 4.527 -0.000 0.000 0.328 468 F C 1.089 176.851 175.800 -0.064 0.000 1.094 468 F CA -0.506 57.441 58.000 -0.088 0.000 1.093 468 F CB 0.460 39.422 39.000 -0.063 0.000 1.214 468 F HN 0.621 nan 8.300 nan 0.000 0.518 494 I N 0.457 121.020 120.570 -0.012 0.000 4.216 494 I HA 0.474 4.644 4.170 -0.000 0.000 0.234 494 I C -0.917 175.195 176.117 -0.009 0.000 1.279 494 I CA -0.646 60.646 61.300 -0.012 0.000 1.321 494 I CB 1.241 39.231 38.000 -0.016 0.000 1.449 494 I HN 0.361 nan 8.210 nan 0.000 0.506 495 E N 1.479 121.673 120.200 -0.009 0.000 2.146 495 E HA 0.382 4.732 4.350 -0.000 0.000 0.282 495 E C -1.206 175.394 176.600 0.001 0.000 0.989 495 E CA -0.115 56.283 56.400 -0.003 0.000 0.799 495 E CB 0.837 30.535 29.700 -0.004 0.000 1.088 495 E HN 0.385 nan 8.360 nan 0.000 0.397 496 T N 4.045 118.605 114.554 0.010 0.000 3.103 496 T HA 0.256 4.606 4.350 -0.000 0.000 0.352 496 T C -0.632 174.090 174.700 0.037 0.000 1.048 496 T CA -0.972 61.141 62.100 0.021 0.000 1.175 496 T CB -0.014 68.862 68.868 0.015 0.000 1.029 496 T HN 0.449 nan 8.240 nan 0.000 0.498 497 N N 2.462 121.199 118.700 0.062 0.000 2.701 497 N HA 0.213 4.953 4.740 -0.000 0.000 0.258 497 N C -1.639 173.962 175.510 0.152 0.000 1.262 497 N CA -0.562 52.532 53.050 0.073 0.000 0.780 497 N CB 0.980 39.492 38.487 0.042 0.000 1.380 497 N HN 0.345 nan 8.380 nan 0.000 0.548 498 F N 1.518 121.450 119.950 -0.030 0.000 2.493 498 F HA 0.494 5.021 4.527 -0.000 0.000 0.329 498 F C -1.056 174.720 175.800 -0.040 0.000 1.126 498 F CA -0.416 57.561 58.000 -0.038 0.000 0.937 498 F CB 1.961 40.935 39.000 -0.044 0.000 1.146 498 F HN 0.299 nan 8.300 nan 0.000 0.442 499 Q N 6.992 126.368 119.800 -0.707 0.000 2.290 499 Q HA 0.387 4.727 4.340 -0.000 0.000 0.269 499 Q C -2.540 172.925 176.000 -0.891 0.000 1.016 499 Q CA -2.045 53.353 55.803 -0.675 0.000 0.754 499 Q CB 2.141 30.703 28.738 -0.292 0.000 1.247 499 Q HN 0.428 nan 8.270 nan 0.000 0.451 500 P HA 0.035 nan 4.420 nan 0.000 0.267 500 P C -0.715 176.410 177.300 -0.292 0.000 1.205 500 P CA 0.221 62.974 63.100 -0.578 0.000 0.765 500 P CB 0.756 32.224 31.700 -0.386 0.000 0.828 501 E N 1.544 121.630 120.200 -0.190 0.000 2.340 501 E HA 0.515 4.865 4.350 -0.000 0.000 0.273 501 E C 0.293 176.882 176.600 -0.018 0.000 0.891 501 E CA -0.339 56.008 56.400 -0.087 0.000 0.757 501 E CB 2.360 32.020 29.700 -0.067 0.000 1.231 501 E HN 0.645 nan 8.360 nan 0.000 0.439 502 G N 2.918 111.730 108.800 0.021 0.000 2.914 502 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 502 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 502 G C -0.609 174.390 174.900 0.164 0.000 1.449 502 G CA -0.313 44.829 45.100 0.070 0.000 0.925 502 G HN 0.566 nan 8.290 nan 0.000 0.555 503 D N 0.238 120.733 120.400 0.159 0.000 2.304 503 D HA 0.572 5.212 4.640 -0.000 0.000 0.250 503 D C 0.610 177.084 176.300 0.290 0.000 1.107 503 D CA 0.966 55.085 54.000 0.199 0.000 0.885 503 D CB 0.935 41.782 40.800 0.079 0.000 1.192 503 D HN 0.547 nan 8.370 nan 0.000 0.436 504 F N -1.361 118.600 119.950 0.018 0.000 2.790 504 F HA 0.722 5.249 4.527 0.000 0.000 0.337 504 F C -0.697 175.114 175.800 0.019 0.000 1.163 504 F CA -1.031 56.982 58.000 0.023 0.000 0.997 504 F CB 1.541 40.562 39.000 0.035 0.000 1.437 504 F HN 0.297 nan 8.300 nan 0.000 0.512 505 S N 0.149 115.797 115.700 -0.088 0.000 2.565 505 S HA 0.509 4.979 4.470 -0.000 0.000 0.274 505 S C -1.577 173.004 174.600 -0.031 0.000 1.144 505 S CA -1.119 56.961 58.200 -0.200 0.000 0.849 505 S CB 1.020 64.148 63.200 -0.119 0.000 1.103 505 S HN 0.897 nan 8.310 nan 0.000 0.455 506 L N 2.707 123.898 121.223 -0.054 0.000 2.416 506 L HA 0.585 4.925 4.340 -0.000 0.000 0.272 506 L C 0.460 177.334 176.870 0.007 0.000 1.161 506 L CA -0.090 54.756 54.840 0.010 0.000 0.845 506 L CB 1.043 43.102 42.059 -0.001 0.000 1.119 506 L HN 0.950 nan 8.230 nan 0.000 0.464 507 S N 1.432 117.147 115.700 0.024 0.000 2.557 507 S HA 0.885 5.355 4.470 -0.000 0.000 0.291 507 S C -0.270 174.340 174.600 0.017 0.000 1.116 507 S CA -0.150 58.060 58.200 0.017 0.000 0.992 507 S CB 2.002 65.216 63.200 0.024 0.000 1.028 507 S HN 1.229 nan 8.310 nan 0.000 0.484 508 G N 2.815 111.621 108.800 0.010 0.000 2.675 508 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 508 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 508 G C 0.008 174.912 174.900 0.008 0.000 1.215 508 G CA -0.365 44.741 45.100 0.010 0.000 0.777 508 G HN 0.808 nan 8.290 nan 0.000 0.638 509 N N -0.092 118.612 118.700 0.006 0.000 2.396 509 N HA -0.049 4.691 4.740 -0.000 0.000 0.180 509 N C 2.107 177.622 175.510 0.007 0.000 1.028 509 N CA 1.303 54.356 53.050 0.005 0.000 0.893 509 N CB 0.033 38.522 38.487 0.003 0.000 0.967 509 N HN 0.552 nan 8.380 nan 0.000 0.440 510 I N 1.534 122.109 120.570 0.009 0.000 2.130 510 I HA -0.160 4.010 4.170 -0.000 0.000 0.234 510 I C 2.228 178.354 176.117 0.014 0.000 1.067 510 I CA 1.247 62.553 61.300 0.010 0.000 1.339 510 I CB -0.765 37.241 38.000 0.010 0.000 1.073 510 I HN -0.016 nan 8.210 nan 0.000 0.405 511 E N 0.652 120.863 120.200 0.019 0.000 2.169 511 E HA -0.329 4.021 4.350 -0.000 0.000 0.202 511 E C 2.243 178.859 176.600 0.026 0.000 1.016 511 E CA 1.814 58.230 56.400 0.027 0.000 0.817 511 E CB -0.274 29.448 29.700 0.036 0.000 0.736 511 E HN 0.607 nan 8.360 nan 0.000 0.462 512 Q N -0.574 119.236 119.800 0.018 0.000 2.167 512 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 512 Q C 2.083 178.089 176.000 0.010 0.000 0.970 512 Q CA 1.467 57.277 55.803 0.012 0.000 0.855 512 Q CB 0.107 28.848 28.738 0.004 0.000 0.911 512 Q HN 0.221 nan 8.270 nan 0.000 0.438 513 T N 0.666 115.226 114.554 0.010 0.000 2.937 513 T HA -0.029 4.321 4.350 -0.000 0.000 0.260 513 T C 1.771 176.478 174.700 0.011 0.000 1.051 513 T CA 0.529 62.635 62.100 0.009 0.000 1.141 513 T CB -0.020 68.852 68.868 0.007 0.000 0.879 513 T HN 0.058 nan 8.240 nan 0.000 0.459 514 I N 2.532 123.110 120.570 0.014 0.000 2.127 514 I HA -0.209 3.961 4.170 -0.000 0.000 0.241 514 I C 2.780 178.908 176.117 0.018 0.000 1.075 514 I CA 1.465 62.774 61.300 0.015 0.000 1.334 514 I CB -0.672 37.338 38.000 0.017 0.000 1.040 514 I HN 0.279 nan 8.210 nan 0.000 0.405 515 S N 0.448 116.162 115.700 0.023 0.000 2.383 515 S HA -0.258 4.212 4.470 -0.000 0.000 0.229 515 S C 2.016 176.628 174.600 0.020 0.000 1.030 515 S CA 1.187 59.404 58.200 0.028 0.000 1.002 515 S CB -0.659 62.563 63.200 0.036 0.000 0.829 515 S HN 0.411 nan 8.310 nan 0.000 0.467 516 K N 1.388 121.797 120.400 0.014 0.000 2.152 516 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 516 K C 1.874 178.481 176.600 0.010 0.000 1.048 516 K CA 1.358 57.651 56.287 0.010 0.000 0.933 516 K CB -0.290 32.214 32.500 0.006 0.000 0.721 516 K HN 0.456 nan 8.250 nan 0.000 0.447 517 N N 0.733 119.439 118.700 0.011 0.000 2.300 517 N HA -0.058 4.682 4.740 -0.000 0.000 0.179 517 N C 1.864 177.380 175.510 0.011 0.000 1.016 517 N CA 0.799 53.855 53.050 0.010 0.000 0.876 517 N CB -0.017 38.476 38.487 0.009 0.000 0.979 517 N HN 0.145 nan 8.380 nan 0.000 0.432 518 L N 1.017 122.248 121.223 0.015 0.000 1.988 518 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 518 L C 2.577 179.456 176.870 0.016 0.000 1.071 518 L CA 1.164 56.014 54.840 0.017 0.000 0.744 518 L CB -0.936 41.136 42.059 0.022 0.000 0.893 518 L HN 0.032 nan 8.230 nan 0.000 0.433 519 V N -3.849 116.075 119.914 0.018 0.000 2.358 519 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 519 V C 2.369 178.470 176.094 0.012 0.000 1.047 519 V CA 1.923 64.233 62.300 0.016 0.000 1.035 519 V CB -0.891 30.942 31.823 0.016 0.000 0.658 519 V HN 0.387 nan 8.190 nan 0.000 0.452 520 S N 0.918 116.624 115.700 0.010 0.000 2.641 520 S HA 0.110 4.580 4.470 -0.000 0.000 0.239 520 S C 1.544 176.149 174.600 0.008 0.000 0.972 520 S CA 0.846 59.051 58.200 0.008 0.000 0.954 520 S CB -1.654 61.550 63.200 0.007 0.000 0.767 520 S HN 1.895 nan 8.310 nan 0.000 0.539 521 G N 2.053 110.859 108.800 0.009 0.000 2.356 521 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.296 521 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.296 521 G C 0.060 174.964 174.900 0.007 0.000 1.022 521 G CA 0.421 45.526 45.100 0.008 0.000 0.961 521 G HN 0.586 nan 8.290 nan 0.000 0.510 522 N N 0.230 118.935 118.700 0.008 0.000 2.660 522 N HA 0.175 4.915 4.740 -0.000 0.000 0.316 522 N C 1.848 177.363 175.510 0.007 0.000 1.774 522 N CA -0.635 52.419 53.050 0.007 0.000 0.946 522 N CB -0.056 38.435 38.487 0.006 0.000 1.322 522 N HN 0.166 nan 8.380 nan 0.000 0.492 523 I N 1.052 121.626 120.570 0.007 0.000 2.236 523 I HA -0.367 3.803 4.170 -0.000 0.000 0.249 523 I C 2.291 178.412 176.117 0.006 0.000 1.102 523 I CA 1.314 62.618 61.300 0.007 0.000 1.365 523 I CB -0.814 37.189 38.000 0.006 0.000 1.051 523 I HN 0.478 nan 8.210 nan 0.000 0.420 524 K N 1.040 121.443 120.400 0.006 0.000 1.987 524 K HA -0.178 4.142 4.320 -0.000 0.000 0.216 524 K C 2.123 178.726 176.600 0.006 0.000 1.051 524 K CA 2.237 58.527 56.287 0.006 0.000 0.942 524 K CB -0.913 31.590 32.500 0.006 0.000 0.722 524 K HN 0.034 nan 8.250 nan 0.000 0.444 525 S N 0.929 116.632 115.700 0.006 0.000 2.399 525 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 525 S C 2.164 176.768 174.600 0.006 0.000 1.022 525 S CA 0.988 59.191 58.200 0.006 0.000 0.983 525 S CB -0.478 62.725 63.200 0.006 0.000 0.803 525 S HN 0.548 nan 8.310 nan 0.000 0.480 526 A N 1.044 123.868 122.820 0.007 0.000 1.908 526 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 526 A C 2.302 179.890 177.584 0.007 0.000 1.181 526 A CA 1.580 53.621 52.037 0.008 0.000 0.627 526 A CB -0.835 18.171 19.000 0.009 0.000 0.818 526 A HN 0.366 nan 8.150 nan 0.000 0.445 527 V N 0.114 120.032 119.914 0.006 0.000 2.307 527 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 527 V C 2.513 178.610 176.094 0.005 0.000 1.045 527 V CA 2.330 64.633 62.300 0.005 0.000 1.024 527 V CB -0.661 31.164 31.823 0.004 0.000 0.651 527 V HN 0.653 nan 8.190 nan 0.000 0.449 528 K N 0.257 120.661 120.400 0.006 0.000 2.032 528 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 528 K C 2.095 178.698 176.600 0.005 0.000 1.048 528 K CA 1.905 58.195 56.287 0.005 0.000 0.927 528 K CB -0.216 32.288 32.500 0.006 0.000 0.712 528 K HN 0.467 nan 8.250 nan 0.000 0.441 529 N N 0.445 119.148 118.700 0.005 0.000 2.120 529 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 529 N C 1.846 177.359 175.510 0.005 0.000 1.024 529 N CA 1.324 54.377 53.050 0.005 0.000 0.852 529 N CB -0.406 38.085 38.487 0.006 0.000 1.003 529 N HN 0.107 nan 8.380 nan 0.000 0.424 530 S N 1.148 116.852 115.700 0.007 0.000 2.400 530 S HA -0.003 4.467 4.470 -0.000 0.000 0.232 530 S C 2.091 176.695 174.600 0.007 0.000 1.025 530 S CA 0.677 58.882 58.200 0.008 0.000 0.993 530 S CB -0.096 63.109 63.200 0.008 0.000 0.808 530 S HN 0.260 nan 8.310 nan 0.000 0.478 531 L N 0.856 122.082 121.223 0.005 0.000 2.049 531 L HA 0.018 4.358 4.340 -0.000 0.000 0.203 531 L C 2.377 179.244 176.870 -0.004 0.000 1.074 531 L CA 1.043 55.884 54.840 0.002 0.000 0.749 531 L CB -0.576 41.484 42.059 0.002 0.000 0.907 531 L HN 0.267 nan 8.230 nan 0.000 0.439 532 E N 0.068 120.266 120.200 -0.003 0.000 2.331 532 E HA -0.154 4.196 4.350 -0.000 0.000 0.199 532 E C 0.676 177.272 176.600 -0.006 0.000 1.008 532 E CA 0.335 56.731 56.400 -0.005 0.000 0.843 532 E CB -0.031 29.668 29.700 -0.003 0.000 0.761 532 E HN 0.305 nan 8.360 nan 0.000 0.507 533 N N 0.683 119.381 118.700 -0.003 0.000 2.384 533 N HA 0.019 4.759 4.740 -0.000 0.000 0.301 533 N C -1.056 174.453 175.510 -0.002 0.000 1.133 533 N CA -0.322 52.727 53.050 -0.002 0.000 0.853 533 N CB 1.595 40.083 38.487 0.002 0.000 1.241 533 N HN -0.253 nan 8.380 nan 0.000 0.502 534 D N 1.522 121.920 120.400 -0.003 0.000 2.841 534 D HA 0.132 4.772 4.640 -0.000 0.000 0.244 534 D C -0.116 176.194 176.300 0.017 0.000 1.228 534 D CA 0.336 54.336 54.000 -0.000 0.000 0.872 534 D CB -0.304 40.493 40.800 -0.005 0.000 1.082 534 D HN 0.300 nan 8.370 nan 0.000 0.457 535 L N 1.280 122.513 121.223 0.016 0.000 2.598 535 L HA 0.124 4.464 4.340 -0.000 0.000 0.241 535 L C 1.147 178.034 176.870 0.029 0.000 1.244 535 L CA -0.364 54.488 54.840 0.021 0.000 1.198 535 L CB 0.336 42.403 42.059 0.014 0.000 1.448 535 L HN 0.191 nan 8.230 nan 0.000 0.406 536 L N 1.317 122.571 121.223 0.052 0.000 1.961 536 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 536 L C 2.348 179.249 176.870 0.053 0.000 1.072 536 L CA 2.051 56.935 54.840 0.073 0.000 0.749 536 L CB -0.276 41.875 42.059 0.153 0.000 0.889 536 L HN 0.481 nan 8.230 nan 0.000 0.432 537 M N -0.843 118.785 119.600 0.047 0.000 2.103 537 M HA -0.279 4.200 4.480 -0.000 0.000 0.255 537 M C 2.035 178.334 176.300 -0.003 0.000 1.074 537 M CA 1.871 57.178 55.300 0.011 0.000 1.090 537 M CB -0.853 31.745 32.600 -0.004 0.000 1.325 537 M HN 0.305 nan 8.290 nan 0.000 0.403 538 E N 0.822 121.022 120.200 0.001 0.000 2.045 538 E HA -0.251 4.098 4.350 -0.000 0.000 0.212 538 E C 2.117 178.716 176.600 -0.003 0.000 1.039 538 E CA 1.984 58.382 56.400 -0.004 0.000 0.860 538 E CB -1.019 28.683 29.700 0.003 0.000 0.776 538 E HN 0.599 nan 8.360 nan 0.000 0.467 539 A N 1.435 124.258 122.820 0.004 0.000 1.917 539 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 539 A C 2.414 179.993 177.584 -0.008 0.000 1.182 539 A CA 2.439 54.477 52.037 0.001 0.000 0.633 539 A CB -0.668 18.336 19.000 0.007 0.000 0.819 539 A HN 0.235 nan 8.150 nan 0.000 0.448 540 M N -1.083 118.509 119.600 -0.012 0.000 2.064 540 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 540 M C 2.120 178.402 176.300 -0.031 0.000 1.073 540 M CA 1.594 56.876 55.300 -0.031 0.000 1.124 540 M CB -0.601 31.973 32.600 -0.044 0.000 1.326 540 M HN 0.218 nan 8.290 nan 0.000 0.410 541 V N 0.946 120.843 119.914 -0.028 0.000 2.370 541 V HA -0.294 3.826 4.120 -0.000 0.000 0.252 541 V C 2.169 178.251 176.094 -0.019 0.000 1.068 541 V CA 1.820 64.103 62.300 -0.028 0.000 1.061 541 V CB -0.713 31.092 31.823 -0.030 0.000 0.656 541 V HN 0.426 nan 8.190 nan 0.000 0.455 542 I N 0.064 120.625 120.570 -0.014 0.000 2.162 542 I HA -0.154 4.016 4.170 -0.000 0.000 0.238 542 I C 2.657 178.769 176.117 -0.009 0.000 1.076 542 I CA 1.400 62.695 61.300 -0.007 0.000 1.353 542 I CB -0.648 37.350 38.000 -0.002 0.000 1.063 542 I HN 0.266 nan 8.210 nan 0.000 0.408 543 A N 0.494 123.307 122.820 -0.012 0.000 2.019 543 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 543 A C 2.114 179.689 177.584 -0.016 0.000 1.164 543 A CA 1.229 53.259 52.037 -0.012 0.000 0.644 543 A CB -0.742 18.249 19.000 -0.015 0.000 0.805 543 A HN 0.393 nan 8.150 nan 0.000 0.449 544 L N -0.829 120.381 121.223 -0.022 0.000 2.633 544 L HA 0.006 4.346 4.340 -0.000 0.000 0.235 544 L C 0.553 177.414 176.870 -0.017 0.000 1.163 544 L CA 1.554 56.380 54.840 -0.024 0.000 0.859 544 L CB -0.348 41.692 42.059 -0.032 0.000 0.973 544 L HN 0.244 nan 8.230 nan 0.000 0.451 545 D N -2.455 117.938 120.400 -0.011 0.000 2.479 545 D HA 0.145 4.785 4.640 -0.000 0.000 0.216 545 D C 0.795 177.092 176.300 -0.004 0.000 1.110 545 D CA 0.563 54.559 54.000 -0.007 0.000 0.841 545 D CB 0.573 41.371 40.800 -0.003 0.000 1.040 545 D HN 0.365 nan 8.370 nan 0.000 0.505 546 S N -0.656 115.041 115.700 -0.005 0.000 2.713 546 S HA 0.391 4.861 4.470 -0.000 0.000 0.283 546 S C 0.484 175.082 174.600 -0.004 0.000 1.161 546 S CA -0.622 57.576 58.200 -0.003 0.000 0.999 546 S CB 1.384 64.583 63.200 -0.001 0.000 1.039 546 S HN -0.074 nan 8.310 nan 0.000 0.548 547 N N 1.149 119.848 118.700 -0.002 0.000 2.291 547 N HA 0.162 4.901 4.740 -0.000 0.000 0.244 547 N C -0.723 174.787 175.510 -0.000 0.000 1.216 547 N CA -0.219 52.830 53.050 -0.002 0.000 0.879 547 N CB 0.078 38.564 38.487 -0.002 0.000 1.167 547 N HN 0.661 nan 8.380 nan 0.000 0.515 548 N N 1.506 120.206 118.700 0.001 0.000 2.530 548 N HA 0.007 4.747 4.740 -0.000 0.000 0.277 548 N C 0.760 176.272 175.510 0.003 0.000 1.168 548 N CA 0.281 53.333 53.050 0.003 0.000 0.979 548 N CB 2.012 40.501 38.487 0.003 0.000 1.141 548 N HN 0.183 nan 8.380 nan 0.000 0.459 549 E N 3.199 123.402 120.200 0.006 0.000 2.083 549 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 549 E C 1.285 177.892 176.600 0.012 0.000 0.950 549 E CA -0.085 56.319 56.400 0.008 0.000 0.849 549 E CB 0.063 29.768 29.700 0.008 0.000 0.827 549 E HN 0.556 nan 8.360 nan 0.000 0.465 550 R N 0.655 121.163 120.500 0.014 0.000 2.185 550 R HA -0.176 4.164 4.340 -0.000 0.000 0.247 550 R C 2.487 178.797 176.300 0.017 0.000 1.159 550 R CA 1.424 57.535 56.100 0.018 0.000 0.988 550 R CB -0.331 29.979 30.300 0.016 0.000 0.871 550 R HN 0.347 nan 8.270 nan 0.000 0.458 551 L N 0.548 121.779 121.223 0.012 0.000 2.121 551 L HA -0.027 4.313 4.340 -0.000 0.000 0.200 551 L C 2.253 179.127 176.870 0.007 0.000 1.077 551 L CA 1.029 55.875 54.840 0.010 0.000 0.766 551 L CB -0.238 41.825 42.059 0.006 0.000 0.931 551 L HN -0.083 nan 8.230 nan 0.000 0.452 552 K N -0.112 120.290 120.400 0.004 0.000 2.444 552 K HA -0.297 4.023 4.320 -0.000 0.000 0.200 552 K C 1.750 178.349 176.600 -0.000 0.000 1.045 552 K CA 2.024 58.310 56.287 -0.002 0.000 0.934 552 K CB 0.065 32.563 32.500 -0.002 0.000 0.756 552 K HN 0.550 nan 8.250 nan 0.000 0.477 553 E N -1.203 119.005 120.200 0.014 0.000 2.372 553 E HA -0.008 4.342 4.350 -0.000 0.000 0.201 553 E C 1.611 178.231 176.600 0.033 0.000 0.938 553 E CA 0.119 56.537 56.400 0.030 0.000 0.944 553 E CB 0.155 29.886 29.700 0.050 0.000 0.937 553 E HN 0.139 nan 8.360 nan 0.000 0.495 554 S N -0.290 115.426 115.700 0.026 0.000 2.400 554 S HA -0.122 4.348 4.470 -0.000 0.000 0.232 554 S C 1.827 176.435 174.600 0.014 0.000 1.025 554 S CA 1.301 59.517 58.200 0.027 0.000 0.993 554 S CB -0.101 63.112 63.200 0.020 0.000 0.808 554 S HN 0.228 nan 8.310 nan 0.000 0.478 555 V N 1.605 121.517 119.914 -0.003 0.000 2.379 555 V HA -0.097 4.023 4.120 -0.000 0.000 0.245 555 V C 2.463 178.525 176.094 -0.054 0.000 1.044 555 V CA 1.608 63.897 62.300 -0.018 0.000 1.036 555 V CB -0.537 31.270 31.823 -0.027 0.000 0.664 555 V HN 0.438 nan 8.190 nan 0.000 0.453 556 K N 0.478 120.825 120.400 -0.088 0.000 2.002 556 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 556 K C 2.009 178.417 176.600 -0.319 0.000 1.048 556 K CA 1.530 57.666 56.287 -0.252 0.000 0.930 556 K CB -0.388 32.038 32.500 -0.123 0.000 0.714 556 K HN 0.442 nan 8.250 nan 0.000 0.438 557 N N 1.044 119.751 118.700 0.011 0.000 2.364 557 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 557 N C 1.648 177.219 175.510 0.102 0.000 1.022 557 N CA 1.121 54.288 53.050 0.195 0.000 0.883 557 N CB -0.117 38.487 38.487 0.196 0.000 0.965 557 N HN 0.208 nan 8.380 nan 0.000 0.438 558 A N 0.363 123.195 122.820 0.020 0.000 1.930 558 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 558 A C 2.088 179.665 177.584 -0.012 0.000 1.176 558 A CA 0.613 52.653 52.037 0.005 0.000 0.632 558 A CB -0.809 18.194 19.000 0.004 0.000 0.819 558 A HN 0.362 nan 8.150 nan 0.000 0.445 559 Y N -0.193 120.010 120.300 -0.162 0.000 2.181 559 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 559 Y C 1.854 177.757 175.900 0.004 0.000 1.146 559 Y CA 1.931 59.967 58.100 -0.106 0.000 1.164 559 Y CB -0.415 37.871 38.460 -0.290 0.000 0.982 559 Y HN 0.314 nan 8.280 nan 0.000 0.515 560 F N -0.242 119.796 119.950 0.147 0.000 2.128 560 F HA -0.090 4.437 4.527 -0.000 0.000 0.295 560 F C 2.651 178.387 175.800 -0.107 0.000 1.100 560 F CA 0.451 58.474 58.000 0.038 0.000 1.260 560 F CB -0.792 38.324 39.000 0.194 0.000 1.009 560 F HN 0.104 nan 8.300 nan 0.000 0.476 561 A N 0.691 123.572 122.820 0.100 0.000 2.084 561 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 561 A C 1.924 179.438 177.584 -0.117 0.000 1.161 561 A CA 2.280 54.309 52.037 -0.014 0.000 0.653 561 A CB -0.730 18.265 19.000 -0.008 0.000 0.802 561 A HN 0.584 nan 8.150 nan 0.000 0.457 562 K N -3.773 116.489 120.400 -0.230 0.000 2.477 562 K HA 0.301 4.621 4.320 -0.000 0.000 0.208 562 K C 0.461 176.764 176.600 -0.493 0.000 1.117 562 K CA -0.078 55.984 56.287 -0.376 0.000 1.039 562 K CB 0.098 32.296 32.500 -0.502 0.000 0.937 562 K HN 0.404 nan 8.250 nan 0.000 0.570 563 Y N -0.411 119.745 120.300 -0.240 0.000 2.425 563 Y HA 0.266 4.816 4.550 -0.000 0.000 0.261 563 Y C 2.216 178.007 175.900 -0.182 0.000 1.084 563 Y CA -0.276 57.657 58.100 -0.278 0.000 1.248 563 Y CB 1.193 39.309 38.460 -0.572 0.000 1.270 563 Y HN 0.220 nan 8.280 nan 0.000 0.524 564 G N 0.297 109.104 108.800 0.011 0.000 2.432 564 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 564 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 564 G C 1.700 176.596 174.900 -0.007 0.000 1.135 564 G CA 1.472 46.590 45.100 0.030 0.000 0.767 564 G HN 0.414 nan 8.290 nan 0.000 0.550 565 S N -0.406 115.277 115.700 -0.028 0.000 2.528 565 S HA 0.173 4.643 4.470 -0.000 0.000 0.219 565 S C 1.778 176.378 174.600 -0.000 0.000 0.985 565 S CA 0.563 58.747 58.200 -0.027 0.000 0.914 565 S CB 0.145 63.318 63.200 -0.045 0.000 0.776 565 S HN 0.420 nan 8.310 nan 0.000 0.526 566 K N 0.718 121.133 120.400 0.025 0.000 2.354 566 K HA 0.301 4.621 4.320 -0.000 0.000 0.194 566 K C 0.174 176.803 176.600 0.047 0.000 1.038 566 K CA 0.094 56.408 56.287 0.045 0.000 1.052 566 K CB 0.660 33.212 32.500 0.087 0.000 0.861 566 K HN 0.252 nan 8.250 nan 0.000 0.535 567 S N -0.489 115.240 115.700 0.048 0.000 2.619 567 S HA 0.240 4.710 4.470 -0.000 0.000 0.280 567 S C 0.365 174.996 174.600 0.051 0.000 1.150 567 S CA -0.671 57.554 58.200 0.042 0.000 0.978 567 S CB 1.689 64.912 63.200 0.037 0.000 1.041 567 S HN 0.050 nan 8.310 nan 0.000 0.485 568 S N 3.430 119.153 115.700 0.038 0.000 2.348 568 S HA -0.104 4.366 4.470 -0.000 0.000 0.221 568 S C 1.837 176.474 174.600 0.061 0.000 1.033 568 S CA 1.509 59.733 58.200 0.041 0.000 1.010 568 S CB -0.509 62.702 63.200 0.019 0.000 0.891 568 S HN 0.734 nan 8.310 nan 0.000 0.442 569 L N 1.585 122.839 121.223 0.051 0.000 2.081 569 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 569 L C 2.325 179.285 176.870 0.151 0.000 1.080 569 L CA 1.787 56.669 54.840 0.069 0.000 0.754 569 L CB -1.058 41.028 42.059 0.045 0.000 0.893 569 L HN 0.225 nan 8.230 nan 0.000 0.433 570 S N -0.801 115.007 115.700 0.181 0.000 2.348 570 S HA -0.235 4.235 4.470 -0.000 0.000 0.221 570 S C 2.243 177.028 174.600 0.307 0.000 1.033 570 S CA 1.435 59.827 58.200 0.319 0.000 1.010 570 S CB -0.307 63.015 63.200 0.203 0.000 0.891 570 S HN 0.554 nan 8.310 nan 0.000 0.442 571 R N -0.077 120.528 120.500 0.176 0.000 2.091 571 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 571 R C 2.101 178.503 176.300 0.169 0.000 1.136 571 R CA 1.703 57.882 56.100 0.131 0.000 0.959 571 R CB -0.437 29.905 30.300 0.072 0.000 0.856 571 R HN 0.387 nan 8.270 nan 0.000 0.437 572 I N 0.947 121.614 120.570 0.162 0.000 2.127 572 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 572 I C 2.119 178.333 176.117 0.161 0.000 1.075 572 I CA 1.368 62.772 61.300 0.175 0.000 1.334 572 I CB -0.290 37.815 38.000 0.174 0.000 1.040 572 I HN 0.216 nan 8.210 nan 0.000 0.405 573 L N -1.130 120.212 121.223 0.198 0.000 2.089 573 L HA -0.313 4.027 4.340 -0.000 0.000 0.213 573 L C 2.558 179.500 176.870 0.120 0.000 1.079 573 L CA 1.651 56.626 54.840 0.224 0.000 0.758 573 L CB -0.997 41.287 42.059 0.376 0.000 0.891 573 L HN 0.324 nan 8.230 nan 0.000 0.433 574 Y N 0.664 120.844 120.300 -0.200 0.000 2.053 574 Y HA -0.329 4.221 4.550 -0.000 0.000 0.277 574 Y C 2.833 178.490 175.900 -0.405 0.000 1.159 574 Y CA 1.987 59.613 58.100 -0.790 0.000 1.125 574 Y CB -0.464 37.616 38.460 -0.633 0.000 0.969 574 Y HN 0.034 nan 8.280 nan 0.000 0.492 575 S N 0.518 116.046 115.700 -0.286 0.000 2.368 575 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 575 S C 2.088 176.547 174.600 -0.235 0.000 1.030 575 S CA 1.579 59.596 58.200 -0.305 0.000 0.999 575 S CB -0.518 62.641 63.200 -0.068 0.000 0.844 575 S HN 0.496 nan 8.310 nan 0.000 0.459 576 I N 0.717 121.215 120.570 -0.120 0.000 2.113 576 I HA -0.188 3.982 4.170 -0.000 0.000 0.238 576 I C 2.680 178.739 176.117 -0.097 0.000 1.070 576 I CA 1.209 62.461 61.300 -0.081 0.000 1.332 576 I CB -0.579 37.417 38.000 -0.005 0.000 1.044 576 I HN 0.289 nan 8.210 nan 0.000 0.402 577 S N 0.447 116.106 115.700 -0.068 0.000 2.387 577 S HA -0.279 4.191 4.470 -0.000 0.000 0.230 577 S C 1.962 176.505 174.600 -0.095 0.000 1.035 577 S CA 1.741 59.937 58.200 -0.008 0.000 1.014 577 S CB -0.229 63.090 63.200 0.197 0.000 0.836 577 S HN 0.312 nan 8.310 nan 0.000 0.466 578 K N 0.302 120.543 120.400 -0.264 0.000 2.417 578 K HA 0.185 4.505 4.320 -0.000 0.000 0.196 578 K C -0.235 176.245 176.600 -0.200 0.000 1.023 578 K CA -0.129 55.992 56.287 -0.276 0.000 1.122 578 K CB 0.011 32.181 32.500 -0.551 0.000 0.850 578 K HN 0.277 nan 8.250 nan 0.000 0.521 579 R N 1.458 121.855 120.500 -0.171 0.000 3.264 579 R HA -0.185 4.155 4.340 -0.000 0.000 0.251 579 R C -1.053 175.153 176.300 -0.155 0.000 0.971 579 R CA 0.943 56.952 56.100 -0.151 0.000 0.658 579 R CB -1.620 28.609 30.300 -0.118 0.000 1.095 579 R HN 0.427 nan 8.270 nan 0.000 0.443 580 E N -1.138 118.965 120.200 -0.162 0.000 2.459 580 E HA 0.484 4.834 4.350 -0.000 0.000 0.275 580 E C 0.395 176.943 176.600 -0.086 0.000 0.987 580 E CA -0.381 55.957 56.400 -0.104 0.000 0.828 580 E CB 1.856 31.501 29.700 -0.091 0.000 1.428 580 E HN 0.057 nan 8.360 nan 0.000 0.457 581 V N -3.442 116.463 119.914 -0.014 0.000 3.443 581 V HA 0.088 4.208 4.120 -0.000 0.000 0.277 581 V C 0.823 176.942 176.094 0.043 0.000 1.648 581 V CA -0.137 62.164 62.300 0.002 0.000 1.058 581 V CB 0.369 32.191 31.823 -0.002 0.000 0.877 581 V HN 0.531 nan 8.190 nan 0.000 0.417 582 D N 2.093 122.527 120.400 0.056 0.000 2.154 582 D HA -0.296 4.344 4.640 -0.000 0.000 0.190 582 D C 1.599 177.934 176.300 0.058 0.000 1.003 582 D CA 2.671 56.706 54.000 0.058 0.000 0.849 582 D CB 0.073 40.906 40.800 0.056 0.000 0.942 582 D HN 0.619 nan 8.370 nan 0.000 0.446 583 D N -0.026 120.415 120.400 0.068 0.000 2.104 583 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 583 D C 2.144 178.489 176.300 0.076 0.000 0.994 583 D CA 0.769 54.817 54.000 0.080 0.000 0.830 583 D CB -0.113 40.758 40.800 0.118 0.000 0.959 583 D HN 0.017 nan 8.370 nan 0.000 0.452 584 L N -0.322 120.948 121.223 0.078 0.000 2.093 584 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 584 L C 2.498 179.413 176.870 0.075 0.000 1.085 584 L CA 0.738 55.632 54.840 0.090 0.000 0.755 584 L CB -0.572 41.538 42.059 0.085 0.000 0.904 584 L HN 0.045 nan 8.230 nan 0.000 0.435 585 V N -0.845 119.104 119.914 0.058 0.000 2.453 585 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 585 V C 2.470 178.592 176.094 0.046 0.000 1.048 585 V CA 1.710 64.041 62.300 0.052 0.000 1.049 585 V CB -0.256 31.597 31.823 0.050 0.000 0.672 585 V HN 0.514 nan 8.190 nan 0.000 0.457 586 E N -0.227 120.000 120.200 0.046 0.000 2.140 586 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 586 E C 1.649 178.271 176.600 0.037 0.000 0.973 586 E CA 0.798 57.221 56.400 0.038 0.000 0.829 586 E CB 0.229 29.951 29.700 0.038 0.000 0.781 586 E HN 0.579 nan 8.360 nan 0.000 0.466 587 N N -0.026 118.701 118.700 0.045 0.000 2.317 587 N HA 0.042 4.782 4.740 -0.000 0.000 0.199 587 N C 0.121 175.662 175.510 0.050 0.000 1.145 587 N CA -0.184 52.891 53.050 0.042 0.000 0.882 587 N CB 0.469 38.979 38.487 0.039 0.000 1.113 587 N HN 0.085 nan 8.380 nan 0.000 0.486 588 L N 2.730 123.994 121.223 0.069 0.000 2.483 588 L HA 0.064 4.404 4.340 -0.000 0.000 0.276 588 L C 0.417 177.329 176.870 0.069 0.000 1.213 588 L CA -0.080 54.809 54.840 0.083 0.000 0.843 588 L CB 0.183 42.320 42.059 0.129 0.000 1.107 588 L HN 0.031 nan 8.230 nan 0.000 0.487 589 D N 2.848 123.285 120.400 0.062 0.000 2.520 589 D HA -0.095 4.545 4.640 -0.000 0.000 0.243 589 D C 1.102 177.436 176.300 0.056 0.000 1.160 589 D CA 0.307 54.337 54.000 0.050 0.000 0.877 589 D CB 0.902 41.730 40.800 0.046 0.000 1.150 589 D HN 0.427 nan 8.370 nan 0.000 0.494 590 V N 3.636 123.559 119.914 0.014 0.000 3.284 590 V HA -0.197 3.923 4.120 -0.000 0.000 0.273 590 V C 2.040 178.120 176.094 -0.023 0.000 1.178 590 V CA 1.669 63.941 62.300 -0.047 0.000 1.177 590 V CB -0.361 31.364 31.823 -0.164 0.000 0.793 590 V HN 0.501 nan 8.190 nan 0.000 0.536 591 S N -0.842 114.898 115.700 0.066 0.000 2.458 591 S HA -0.077 4.393 4.470 -0.000 0.000 0.223 591 S C 1.681 176.382 174.600 0.168 0.000 1.019 591 S CA 0.334 58.625 58.200 0.152 0.000 0.937 591 S CB -0.053 63.215 63.200 0.113 0.000 0.788 591 S HN 0.559 nan 8.310 nan 0.000 0.511 592 Q N 1.269 121.138 119.800 0.114 0.000 2.212 592 Q HA 0.090 4.430 4.340 -0.000 0.000 0.213 592 Q C 1.248 177.282 176.000 0.057 0.000 0.874 592 Q CA -0.213 55.622 55.803 0.054 0.000 0.965 592 Q CB -0.486 28.299 28.738 0.078 0.000 1.074 592 Q HN 0.746 nan 8.270 nan 0.000 0.473 593 W N -0.113 121.171 121.300 -0.025 0.000 2.308 593 W HA -0.237 4.423 4.660 -0.000 0.000 0.301 593 W C 0.484 176.970 176.519 -0.055 0.000 1.220 593 W CA 1.179 58.493 57.345 -0.051 0.000 1.240 593 W CB -0.653 28.737 29.460 -0.116 0.000 1.142 593 W HN 0.182 nan 8.180 nan 0.000 0.521 594 K N -0.147 119.609 120.400 -1.074 0.000 2.280 594 K HA -0.174 4.146 4.320 -0.000 0.000 0.202 594 K C 1.912 178.210 176.600 -0.504 0.000 1.047 594 K CA 1.658 57.297 56.287 -1.080 0.000 0.942 594 K CB -0.571 31.102 32.500 -1.378 0.000 0.739 594 K HN 0.122 nan 8.250 nan 0.000 0.457 595 F N 1.330 121.090 119.950 -0.318 0.000 2.219 595 F HA 0.005 4.532 4.527 -0.000 0.000 0.294 595 F C 1.692 177.500 175.800 0.013 0.000 1.086 595 F CA 0.735 58.728 58.000 -0.013 0.000 1.330 595 F CB -0.034 38.997 39.000 0.053 0.000 1.047 595 F HN -0.165 nan 8.300 nan 0.000 0.495 596 I N -0.564 119.963 120.570 -0.072 0.000 2.133 596 I HA -0.302 3.868 4.170 -0.000 0.000 0.238 596 I C 2.764 178.814 176.117 -0.112 0.000 1.074 596 I CA 1.425 62.659 61.300 -0.110 0.000 1.342 596 I CB -1.147 36.881 38.000 0.047 0.000 1.053 596 I HN 0.235 nan 8.210 nan 0.000 0.404 597 S N 1.511 117.188 115.700 -0.038 0.000 2.389 597 S HA -0.359 4.111 4.470 -0.000 0.000 0.229 597 S C 2.178 176.741 174.600 -0.063 0.000 1.048 597 S CA 2.532 60.725 58.200 -0.012 0.000 1.117 597 S CB -0.351 62.850 63.200 0.003 0.000 1.020 597 S HN 0.283 nan 8.310 nan 0.000 0.430 598 K N 1.437 121.773 120.400 -0.107 0.000 2.160 598 K HA 0.047 4.367 4.320 -0.000 0.000 0.206 598 K C 2.012 178.536 176.600 -0.126 0.000 1.047 598 K CA 1.689 57.943 56.287 -0.055 0.000 0.930 598 K CB -1.051 31.516 32.500 0.112 0.000 0.720 598 K HN 0.456 nan 8.250 nan 0.000 0.450 599 A N 0.386 123.049 122.820 -0.262 0.000 1.929 599 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 599 A C 2.199 179.681 177.584 -0.170 0.000 1.176 599 A CA 1.462 53.315 52.037 -0.307 0.000 0.628 599 A CB -0.525 18.193 19.000 -0.469 0.000 0.816 599 A HN 0.331 nan 8.150 nan 0.000 0.444 600 I N -0.492 120.026 120.570 -0.088 0.000 2.226 600 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 600 I C 2.641 178.780 176.117 0.036 0.000 1.100 600 I CA 1.085 62.399 61.300 0.024 0.000 1.374 600 I CB -0.420 37.628 38.000 0.081 0.000 1.057 600 I HN 0.307 nan 8.210 nan 0.000 0.413 601 Q N 0.710 120.514 119.800 0.006 0.000 2.096 601 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 601 Q C 1.801 177.787 176.000 -0.022 0.000 0.982 601 Q CA 1.641 57.453 55.803 0.015 0.000 0.850 601 Q CB -0.682 28.061 28.738 0.008 0.000 0.901 601 Q HN 0.506 nan 8.270 nan 0.000 0.422 602 N N -0.045 118.613 118.700 -0.071 0.000 2.515 602 N HA -0.060 4.680 4.740 -0.000 0.000 0.185 602 N C 1.197 176.614 175.510 -0.155 0.000 1.109 602 N CA 0.183 53.177 53.050 -0.094 0.000 0.903 602 N CB 0.136 38.563 38.487 -0.099 0.000 0.969 602 N HN 0.074 nan 8.380 nan 0.000 0.450 603 L N -1.475 119.600 121.223 -0.246 0.000 2.537 603 L HA 0.261 4.601 4.340 -0.000 0.000 0.224 603 L C -0.474 176.029 176.870 -0.611 0.000 1.065 603 L CA 0.867 55.415 54.840 -0.486 0.000 0.860 603 L CB 0.251 41.877 42.059 -0.721 0.000 1.086 603 L HN 0.067 nan 8.230 nan 0.000 0.482 604 Y N 0.338 120.622 120.300 -0.026 0.000 2.516 604 Y HA 0.370 4.920 4.550 -0.000 0.000 0.341 604 Y C -1.601 174.291 175.900 -0.012 0.000 0.912 604 Y CA -1.511 56.578 58.100 -0.018 0.000 1.167 604 Y CB 0.092 38.544 38.460 -0.015 0.000 1.195 604 Y HN 0.096 nan 8.280 nan 0.000 0.610 605 P HA -0.114 nan 4.420 nan 0.000 0.221 605 P C -0.006 177.327 177.300 0.056 0.000 1.150 605 P CA 1.468 64.599 63.100 0.051 0.000 0.800 605 P CB 0.384 32.093 31.700 0.014 0.000 0.787 606 N N -1.020 117.720 118.700 0.067 0.000 2.184 606 N HA 0.023 4.763 4.740 -0.000 0.000 0.206 606 N C 0.237 175.784 175.510 0.062 0.000 1.151 606 N CA -0.100 52.981 53.050 0.053 0.000 0.878 606 N CB 0.283 38.794 38.487 0.040 0.000 1.014 606 N HN -0.069 nan 8.380 nan 0.000 0.512 607 D N 1.182 121.640 120.400 0.097 0.000 2.863 607 D HA 0.117 4.757 4.640 -0.000 0.000 0.323 607 D C 0.877 177.184 176.300 0.012 0.000 1.286 607 D CA -0.448 53.586 54.000 0.056 0.000 0.921 607 D CB 0.168 41.020 40.800 0.087 0.000 1.024 607 D HN 0.018 nan 8.370 nan 0.000 0.505 608 I N 1.473 122.053 120.570 0.016 0.000 2.381 608 I HA -0.276 3.894 4.170 -0.000 0.000 0.255 608 I C 1.878 177.979 176.117 -0.028 0.000 1.140 608 I CA 1.579 62.882 61.300 0.005 0.000 1.404 608 I CB 0.043 38.049 38.000 0.009 0.000 1.075 608 I HN 0.258 nan 8.210 nan 0.000 0.433 609 A N -0.657 122.133 122.820 -0.051 0.000 1.855 609 A HA -0.252 4.068 4.320 -0.000 0.000 0.215 609 A C 2.282 179.792 177.584 -0.123 0.000 1.191 609 A CA 1.722 53.717 52.037 -0.069 0.000 0.613 609 A CB -0.829 18.133 19.000 -0.064 0.000 0.829 609 A HN 0.515 nan 8.150 nan 0.000 0.442 610 Q N -0.154 119.513 119.800 -0.221 0.000 2.030 610 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 610 Q C 2.254 178.047 176.000 -0.346 0.000 0.986 610 Q CA 2.266 57.816 55.803 -0.422 0.000 0.843 610 Q CB -0.325 27.883 28.738 -0.884 0.000 0.904 610 Q HN 0.617 nan 8.270 nan 0.000 0.420 611 R N -0.323 120.047 120.500 -0.217 0.000 2.113 611 R HA -0.224 4.116 4.340 -0.000 0.000 0.244 611 R C 1.554 177.851 176.300 -0.006 0.000 1.142 611 R CA 1.987 58.079 56.100 -0.013 0.000 0.953 611 R CB -0.337 30.004 30.300 0.068 0.000 0.860 611 R HN 0.337 nan 8.270 nan 0.000 0.438 612 N N 0.467 119.156 118.700 -0.018 0.000 2.188 612 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 612 N C 1.510 177.022 175.510 0.004 0.000 1.018 612 N CA 1.346 54.401 53.050 0.009 0.000 0.858 612 N CB -0.211 38.281 38.487 0.007 0.000 0.989 612 N HN 0.437 nan 8.380 nan 0.000 0.426 613 E N -0.211 119.967 120.200 -0.037 0.000 2.110 613 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 613 E C 1.488 178.081 176.600 -0.011 0.000 0.988 613 E CA 0.942 57.323 56.400 -0.032 0.000 0.804 613 E CB 0.107 29.764 29.700 -0.072 0.000 0.745 613 E HN 0.137 nan 8.360 nan 0.000 0.458 614 M N 0.216 119.804 119.600 -0.020 0.000 2.123 614 M HA -0.071 4.409 4.480 -0.000 0.000 0.263 614 M C 2.431 178.755 176.300 0.039 0.000 1.069 614 M CA 1.083 56.395 55.300 0.019 0.000 1.133 614 M CB -0.814 31.818 32.600 0.054 0.000 1.356 614 M HN 0.226 nan 8.290 nan 0.000 0.415 615 L N -0.293 120.957 121.223 0.045 0.000 2.127 615 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 615 L C 2.340 179.238 176.870 0.045 0.000 1.089 615 L CA 0.991 55.861 54.840 0.049 0.000 0.757 615 L CB -0.552 41.544 42.059 0.062 0.000 0.899 615 L HN 0.227 nan 8.230 nan 0.000 0.434 616 I N -0.684 119.939 120.570 0.087 0.000 2.439 616 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 616 I C 2.570 178.766 176.117 0.132 0.000 1.139 616 I CA 0.984 62.390 61.300 0.176 0.000 1.438 616 I CB -0.147 37.950 38.000 0.161 0.000 1.085 616 I HN 0.195 nan 8.210 nan 0.000 0.427 617 K N 0.859 121.298 120.400 0.066 0.000 2.025 617 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 617 K C 2.110 178.722 176.600 0.020 0.000 1.049 617 K CA 1.273 57.587 56.287 0.046 0.000 0.933 617 K CB -0.091 32.428 32.500 0.032 0.000 0.714 617 K HN 0.059 nan 8.250 nan 0.000 0.438 618 L N 0.624 121.850 121.223 0.005 0.000 2.083 618 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 618 L C 1.984 178.790 176.870 -0.107 0.000 1.083 618 L CA 2.131 56.958 54.840 -0.021 0.000 0.752 618 L CB -0.993 41.074 42.059 0.014 0.000 0.899 618 L HN 0.276 nan 8.230 nan 0.000 0.433 619 G N -1.018 107.680 108.800 -0.171 0.000 2.446 619 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 619 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 619 G C 1.286 175.996 174.900 -0.316 0.000 1.168 619 G CA 0.865 45.677 45.100 -0.480 0.000 0.771 619 G HN 0.416 nan 8.290 nan 0.000 0.551 620 D N 0.441 120.833 120.400 -0.014 0.000 2.104 620 D HA -0.082 4.558 4.640 -0.000 0.000 0.194 620 D C 2.641 178.940 176.300 -0.002 0.000 0.994 620 D CA 0.729 54.779 54.000 0.084 0.000 0.830 620 D CB -0.278 40.581 40.800 0.098 0.000 0.959 620 D HN 0.249 nan 8.370 nan 0.000 0.452 621 R N 0.203 120.684 120.500 -0.032 0.000 2.097 621 R HA -0.108 4.232 4.340 -0.000 0.000 0.236 621 R C 2.643 178.896 176.300 -0.078 0.000 1.135 621 R CA 0.895 56.970 56.100 -0.041 0.000 0.934 621 R CB -0.599 29.677 30.300 -0.039 0.000 0.846 621 R HN 0.224 nan 8.270 nan 0.000 0.431 622 L N 0.788 121.917 121.223 -0.157 0.000 2.021 622 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 622 L C 2.593 179.419 176.870 -0.074 0.000 1.074 622 L CA 1.527 56.242 54.840 -0.207 0.000 0.760 622 L CB -0.653 41.183 42.059 -0.373 0.000 0.889 622 L HN 0.148 nan 8.230 nan 0.000 0.433 623 K N 1.068 121.420 120.400 -0.080 0.000 1.991 623 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 623 K C 1.902 178.513 176.600 0.019 0.000 1.049 623 K CA 1.817 58.098 56.287 -0.010 0.000 0.932 623 K CB -0.379 32.148 32.500 0.045 0.000 0.717 623 K HN 0.203 nan 8.250 nan 0.000 0.441 624 E N -0.215 119.995 120.200 0.017 0.000 2.463 624 E HA -0.071 4.279 4.350 -0.000 0.000 0.201 624 E C -0.106 176.510 176.600 0.027 0.000 1.045 624 E CA 0.519 56.932 56.400 0.023 0.000 0.872 624 E CB 0.046 29.757 29.700 0.020 0.000 0.797 624 E HN 0.259 nan 8.360 nan 0.000 0.538 625 N N -0.163 118.559 118.700 0.037 0.000 2.598 625 N HA 0.103 4.843 4.740 -0.000 0.000 0.309 625 N C -0.593 175.012 175.510 0.159 0.000 1.645 625 N CA 0.435 53.529 53.050 0.073 0.000 0.936 625 N CB 1.303 39.818 38.487 0.046 0.000 1.323 625 N HN 0.171 nan 8.380 nan 0.000 0.497 626 G N 1.373 110.222 108.800 0.082 0.000 2.393 626 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.299 626 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.299 626 G C -0.151 174.719 174.900 -0.051 0.000 0.990 626 G CA 0.504 45.618 45.100 0.024 0.000 1.118 626 G HN 0.659 nan 8.290 nan 0.000 0.513 627 H N -1.697 117.320 119.070 -0.089 0.000 2.901 627 H HA 0.275 4.831 4.556 -0.000 0.000 0.227 627 H C 1.526 176.753 175.328 -0.169 0.000 1.390 627 H CA -0.144 55.813 56.048 -0.151 0.000 1.120 627 H CB 0.386 30.002 29.762 -0.242 0.000 2.131 627 H HN 0.360 nan 8.280 nan 0.000 0.549 628 R N 0.228 120.705 120.500 -0.039 0.000 2.112 628 R HA -0.240 4.100 4.340 -0.000 0.000 0.242 628 R C 1.382 177.656 176.300 -0.043 0.000 1.137 628 R CA 1.973 58.059 56.100 -0.024 0.000 0.944 628 R CB 0.246 30.552 30.300 0.010 0.000 0.857 628 R HN 0.245 nan 8.270 nan 0.000 0.435 629 Q N 0.466 120.241 119.800 -0.043 0.000 2.124 629 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 629 Q C 1.469 177.421 176.000 -0.079 0.000 0.977 629 Q CA 1.826 57.617 55.803 -0.022 0.000 0.850 629 Q CB -0.083 28.659 28.738 0.006 0.000 0.901 629 Q HN 0.438 nan 8.270 nan 0.000 0.429 630 D N -1.301 118.977 120.400 -0.203 0.000 2.194 630 D HA -0.073 4.567 4.640 -0.000 0.000 0.204 630 D C 1.805 177.808 176.300 -0.495 0.000 0.964 630 D CA 1.228 54.941 54.000 -0.477 0.000 0.846 630 D CB -0.046 40.205 40.800 -0.916 0.000 0.962 630 D HN 0.325 nan 8.370 nan 0.000 0.490 631 S N 0.700 116.166 115.700 -0.389 0.000 2.402 631 S HA -0.075 4.395 4.470 -0.000 0.000 0.229 631 S C 2.268 176.579 174.600 -0.481 0.000 1.021 631 S CA 0.462 58.344 58.200 -0.530 0.000 0.974 631 S CB -0.644 62.323 63.200 -0.387 0.000 0.800 631 S HN 0.220 nan 8.310 nan 0.000 0.484 632 L N 1.217 122.348 121.223 -0.153 0.000 2.093 632 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 632 L C 2.922 179.835 176.870 0.073 0.000 1.085 632 L CA 1.499 56.342 54.840 0.004 0.000 0.755 632 L CB -1.406 40.640 42.059 -0.022 0.000 0.904 632 L HN 0.378 nan 8.230 nan 0.000 0.435 633 T N 0.461 115.039 114.554 0.041 0.000 2.674 633 T HA -0.155 4.195 4.350 -0.000 0.000 0.265 633 T C 1.997 176.760 174.700 0.105 0.000 1.039 633 T CA 1.221 63.422 62.100 0.168 0.000 1.150 633 T CB -0.269 68.677 68.868 0.131 0.000 0.864 633 T HN 0.187 nan 8.240 nan 0.000 0.427 634 L N -0.575 120.609 121.223 -0.064 0.000 2.141 634 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 634 L C 2.384 179.264 176.870 0.016 0.000 1.094 634 L CA 1.393 56.205 54.840 -0.047 0.000 0.763 634 L CB -0.553 41.402 42.059 -0.175 0.000 0.908 634 L HN 0.385 nan 8.230 nan 0.000 0.437 635 Y N -0.935 119.381 120.300 0.027 0.000 2.200 635 Y HA -0.299 4.251 4.550 -0.000 0.000 0.290 635 Y C 2.476 178.423 175.900 0.079 0.000 1.137 635 Y CA 0.433 58.548 58.100 0.025 0.000 1.163 635 Y CB -0.062 38.381 38.460 -0.028 0.000 0.988 635 Y HN 0.106 nan 8.280 nan 0.000 0.518 636 L N 0.741 122.143 121.223 0.298 0.000 1.970 636 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 636 L C 2.410 179.375 176.870 0.158 0.000 1.071 636 L CA 2.167 57.154 54.840 0.245 0.000 0.751 636 L CB -1.131 41.090 42.059 0.270 0.000 0.889 636 L HN 0.130 nan 8.230 nan 0.000 0.432 637 A N -0.969 121.950 122.820 0.164 0.000 2.131 637 A HA 0.017 4.337 4.320 -0.000 0.000 0.220 637 A C 2.124 179.766 177.584 0.098 0.000 1.158 637 A CA 1.530 53.641 52.037 0.124 0.000 0.665 637 A CB -0.957 18.116 19.000 0.121 0.000 0.795 637 A HN 0.606 nan 8.150 nan 0.000 0.460 638 A N -1.814 121.074 122.820 0.113 0.000 2.348 638 A HA 0.459 4.779 4.320 -0.000 0.000 0.224 638 A C 1.596 179.224 177.584 0.073 0.000 1.227 638 A CA 0.923 53.016 52.037 0.093 0.000 0.885 638 A CB -0.805 18.266 19.000 0.118 0.000 0.933 638 A HN 1.774 nan 8.150 nan 0.000 0.506 639 G N -0.058 108.785 108.800 0.072 0.000 2.283 639 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.280 639 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.280 639 G C 0.345 175.264 174.900 0.032 0.000 1.029 639 G CA 0.675 45.795 45.100 0.034 0.000 0.840 639 G HN 1.019 nan 8.290 nan 0.000 0.505 640 S N -0.490 115.248 115.700 0.062 0.000 3.170 640 S HA 0.438 4.908 4.470 -0.000 0.000 0.257 640 S C 1.498 176.091 174.600 -0.011 0.000 1.284 640 S CA -0.226 57.977 58.200 0.006 0.000 0.973 640 S CB 0.350 63.534 63.200 -0.026 0.000 1.330 640 S HN 0.626 nan 8.310 nan 0.000 0.493 641 L N 3.992 125.235 121.223 0.033 0.000 2.275 641 L HA 0.015 4.355 4.340 -0.000 0.000 0.215 641 L C 1.785 178.670 176.870 0.026 0.000 1.119 641 L CA 1.769 56.673 54.840 0.106 0.000 0.790 641 L CB -0.301 41.830 42.059 0.120 0.000 0.919 641 L HN 0.541 nan 8.230 nan 0.000 0.443 642 D N -0.157 120.216 120.400 -0.044 0.000 2.087 642 D HA -0.207 4.433 4.640 -0.000 0.000 0.192 642 D C 2.017 178.202 176.300 -0.193 0.000 0.993 642 D CA 1.272 55.220 54.000 -0.087 0.000 0.828 642 D CB -0.021 40.722 40.800 -0.094 0.000 0.968 642 D HN 0.278 nan 8.370 nan 0.000 0.448 643 K N 0.714 120.905 120.400 -0.348 0.000 2.044 643 K HA -0.102 4.218 4.320 -0.000 0.000 0.210 643 K C 2.303 178.565 176.600 -0.563 0.000 1.049 643 K CA 0.530 56.460 56.287 -0.596 0.000 0.927 643 K CB -0.784 30.934 32.500 -1.304 0.000 0.713 643 K HN 0.119 nan 8.250 nan 0.000 0.443 644 V N 1.366 120.945 119.914 -0.558 0.000 2.626 644 V HA -0.182 3.938 4.120 -0.000 0.000 0.252 644 V C 2.408 178.121 176.094 -0.635 0.000 1.067 644 V CA 1.704 63.555 62.300 -0.749 0.000 1.081 644 V CB -0.749 30.461 31.823 -1.022 0.000 0.686 644 V HN 0.285 nan 8.190 nan 0.000 0.468 645 A N -0.504 122.167 122.820 -0.247 0.000 1.968 645 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 645 A C 2.469 180.045 177.584 -0.014 0.000 1.169 645 A CA 1.809 53.830 52.037 -0.026 0.000 0.638 645 A CB -0.396 18.603 19.000 -0.002 0.000 0.812 645 A HN 0.488 nan 8.150 nan 0.000 0.446 646 S N 0.109 115.747 115.700 -0.104 0.000 2.345 646 S HA -0.059 4.411 4.470 -0.000 0.000 0.219 646 S C 1.847 176.434 174.600 -0.022 0.000 1.031 646 S CA 1.143 59.301 58.200 -0.070 0.000 0.984 646 S CB -0.337 62.800 63.200 -0.105 0.000 0.874 646 S HN 0.457 nan 8.310 nan 0.000 0.451 647 I N 0.818 121.347 120.570 -0.070 0.000 2.113 647 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 647 I C 2.153 178.397 176.117 0.212 0.000 1.064 647 I CA 1.483 62.797 61.300 0.024 0.000 1.320 647 I CB -1.471 36.495 38.000 -0.057 0.000 1.028 647 I HN 0.416 nan 8.210 nan 0.000 0.406 648 W N 0.853 122.165 121.300 0.019 0.000 2.388 648 W HA -0.053 4.607 4.660 0.000 0.000 0.294 648 W C 2.624 179.171 176.519 0.047 0.000 1.212 648 W CA 0.317 57.719 57.345 0.095 0.000 1.271 648 W CB -1.356 28.232 29.460 0.212 0.000 1.126 648 W HN 0.123 nan 8.180 nan 0.000 0.535 649 L N 0.609 121.935 121.223 0.170 0.000 2.141 649 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 649 L C 2.663 179.520 176.870 -0.021 0.000 1.094 649 L CA 1.774 56.550 54.840 -0.108 0.000 0.763 649 L CB -0.736 41.241 42.059 -0.137 0.000 0.908 649 L HN -0.031 nan 8.230 nan 0.000 0.437 650 S N -0.896 114.832 115.700 0.046 0.000 2.395 650 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 650 S C 1.506 176.155 174.600 0.081 0.000 1.027 650 S CA 0.563 58.793 58.200 0.049 0.000 0.965 650 S CB -0.349 62.873 63.200 0.037 0.000 0.812 650 S HN 0.466 nan 8.310 nan 0.000 0.482 651 E N 0.311 120.578 120.200 0.112 0.000 2.512 651 E HA 0.113 4.463 4.350 -0.000 0.000 0.195 651 E C 1.030 177.675 176.600 0.075 0.000 1.083 651 E CA 0.004 56.457 56.400 0.089 0.000 0.873 651 E CB -0.288 29.477 29.700 0.109 0.000 0.897 651 E HN 0.607 nan 8.360 nan 0.000 0.514 652 F N 2.140 122.042 119.950 -0.079 0.000 2.060 652 F HA -0.023 4.503 4.527 -0.000 0.000 0.295 652 F C -0.914 174.832 175.800 -0.091 0.000 1.120 652 F CA 0.830 58.750 58.000 -0.135 0.000 1.205 652 F CB -0.890 37.952 39.000 -0.264 0.000 0.986 652 F HN -0.024 nan 8.300 nan 0.000 0.470 653 P HA -0.188 nan 4.420 nan 0.000 0.216 653 P C 1.118 178.352 177.300 -0.108 0.000 1.157 653 P CA 2.242 65.327 63.100 -0.026 0.000 0.880 653 P CB -0.134 31.594 31.700 0.046 0.000 0.791 654 D N -0.934 119.422 120.400 -0.073 0.000 2.117 654 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 654 D C 1.937 178.166 176.300 -0.118 0.000 0.987 654 D CA 0.949 54.906 54.000 -0.072 0.000 0.829 654 D CB -0.858 39.919 40.800 -0.039 0.000 0.961 654 D HN 0.033 nan 8.370 nan 0.000 0.460 655 L N 1.233 122.355 121.223 -0.168 0.000 2.042 655 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 655 L C 2.120 178.839 176.870 -0.251 0.000 1.076 655 L CA 1.589 56.308 54.840 -0.202 0.000 0.749 655 L CB -0.745 41.167 42.059 -0.245 0.000 0.893 655 L HN 0.056 nan 8.230 nan 0.000 0.432 656 E N -1.570 118.415 120.200 -0.360 0.000 2.482 656 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 656 E C 1.037 177.541 176.600 -0.160 0.000 1.047 656 E CA 0.552 56.769 56.400 -0.305 0.000 0.869 656 E CB 0.170 29.632 29.700 -0.397 0.000 0.836 656 E HN 0.458 nan 8.360 nan 0.000 0.520 657 D N 0.009 120.331 120.400 -0.128 0.000 2.301 657 D HA 0.010 4.650 4.640 -0.000 0.000 0.206 657 D C 1.257 177.519 176.300 -0.063 0.000 0.979 657 D CA 0.619 54.573 54.000 -0.076 0.000 0.874 657 D CB 0.315 41.080 40.800 -0.059 0.000 0.968 657 D HN 0.074 nan 8.370 nan 0.000 0.510 658 K N -0.031 120.325 120.400 -0.072 0.000 2.228 658 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 658 K C 1.720 178.288 176.600 -0.054 0.000 1.051 658 K CA 0.464 56.718 56.287 -0.055 0.000 0.960 658 K CB 0.275 32.743 32.500 -0.054 0.000 0.743 658 K HN 0.154 nan 8.250 nan 0.000 0.458 659 L N 0.652 121.832 121.223 -0.071 0.000 2.341 659 L HA -0.041 4.299 4.340 -0.000 0.000 0.214 659 L C 2.310 179.152 176.870 -0.046 0.000 1.115 659 L CA 0.551 55.353 54.840 -0.063 0.000 0.820 659 L CB -0.084 41.924 42.059 -0.085 0.000 0.944 659 L HN 0.026 nan 8.230 nan 0.000 0.452 660 K N 1.173 121.546 120.400 -0.046 0.000 2.057 660 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 660 K C 1.905 178.493 176.600 -0.020 0.000 1.050 660 K CA 1.507 57.777 56.287 -0.028 0.000 0.935 660 K CB 0.033 32.517 32.500 -0.028 0.000 0.715 660 K HN 0.073 nan 8.250 nan 0.000 0.439 661 K N 0.604 120.990 120.400 -0.024 0.000 2.283 661 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 661 K C 1.063 177.653 176.600 -0.016 0.000 1.048 661 K CA 1.041 57.317 56.287 -0.018 0.000 0.948 661 K CB -0.046 32.443 32.500 -0.020 0.000 0.742 661 K HN 0.249 nan 8.250 nan 0.000 0.458 662 D N 1.768 122.156 120.400 -0.020 0.000 2.396 662 D HA -0.096 4.544 4.640 -0.000 0.000 0.255 662 D C -0.506 175.787 176.300 -0.011 0.000 1.224 662 D CA 0.298 54.288 54.000 -0.017 0.000 0.894 662 D CB -0.248 40.538 40.800 -0.022 0.000 0.939 662 D HN 0.118 nan 8.370 nan 0.000 0.506 663 N N 1.068 119.763 118.700 -0.008 0.000 2.756 663 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 663 N C -0.819 174.693 175.510 0.002 0.000 1.062 663 N CA 0.756 53.805 53.050 -0.003 0.000 0.696 663 N CB -1.031 37.455 38.487 -0.003 0.000 0.946 663 N HN 0.509 nan 8.380 nan 0.000 0.548 664 K N 0.244 120.646 120.400 0.003 0.000 2.203 664 K HA 0.399 4.719 4.320 -0.000 0.000 0.251 664 K C 0.926 177.542 176.600 0.026 0.000 0.944 664 K CA -0.629 55.667 56.287 0.014 0.000 0.829 664 K CB 1.377 33.880 32.500 0.005 0.000 1.125 664 K HN 0.185 nan 8.250 nan 0.000 0.430 665 T N -1.112 113.471 114.554 0.048 0.000 2.667 665 T HA 0.095 4.445 4.350 -0.000 0.000 0.305 665 T C 1.609 176.353 174.700 0.074 0.000 1.022 665 T CA -0.639 61.497 62.100 0.061 0.000 0.995 665 T CB 0.380 69.298 68.868 0.082 0.000 1.026 665 T HN 0.293 nan 8.240 nan 0.000 0.527 666 I N -0.100 120.517 120.570 0.079 0.000 2.226 666 I HA -0.081 4.089 4.170 -0.000 0.000 0.245 666 I C 2.215 178.409 176.117 0.128 0.000 1.100 666 I CA 1.603 62.950 61.300 0.078 0.000 1.374 666 I CB -1.342 36.694 38.000 0.060 0.000 1.057 666 I HN 0.784 nan 8.210 nan 0.000 0.413 667 Y N 1.969 122.294 120.300 0.041 0.000 2.163 667 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 667 Y C 2.600 178.546 175.900 0.077 0.000 1.136 667 Y CA 1.879 60.024 58.100 0.076 0.000 1.147 667 Y CB -0.188 38.291 38.460 0.033 0.000 0.987 667 Y HN 0.188 nan 8.280 nan 0.000 0.509 668 E N 0.153 120.488 120.200 0.224 0.000 2.097 668 E HA -0.285 4.065 4.350 -0.000 0.000 0.196 668 E C 2.314 178.899 176.600 -0.024 0.000 1.000 668 E CA 1.198 57.658 56.400 0.100 0.000 0.804 668 E CB -0.355 29.409 29.700 0.105 0.000 0.740 668 E HN 0.616 nan 8.360 nan 0.000 0.454 669 A N 0.879 123.695 122.820 -0.006 0.000 1.845 669 A HA -0.260 4.060 4.320 -0.000 0.000 0.215 669 A C 1.998 179.538 177.584 -0.073 0.000 1.195 669 A CA 2.067 54.080 52.037 -0.039 0.000 0.616 669 A CB -0.999 17.991 19.000 -0.018 0.000 0.832 669 A HN 0.430 nan 8.150 nan 0.000 0.443 670 H N -0.133 118.866 119.070 -0.119 0.000 2.319 670 H HA -0.126 4.430 4.556 -0.000 0.000 0.297 670 H C 2.305 177.555 175.328 -0.129 0.000 1.097 670 H CA 2.342 58.325 56.048 -0.109 0.000 1.285 670 H CB -0.484 29.213 29.762 -0.109 0.000 1.368 670 H HN 0.358 nan 8.280 nan 0.000 0.495 671 S N -0.531 114.830 115.700 -0.565 0.000 2.351 671 S HA -0.198 4.272 4.470 -0.000 0.000 0.220 671 S C 2.131 176.557 174.600 -0.289 0.000 1.035 671 S CA 1.633 59.486 58.200 -0.578 0.000 1.031 671 S CB -0.321 62.506 63.200 -0.623 0.000 0.928 671 S HN 0.654 nan 8.310 nan 0.000 0.433 672 E N -0.488 119.602 120.200 -0.183 0.000 2.077 672 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 672 E C 2.410 178.966 176.600 -0.075 0.000 0.989 672 E CA 1.154 57.497 56.400 -0.096 0.000 0.800 672 E CB -0.248 29.408 29.700 -0.073 0.000 0.746 672 E HN 0.581 nan 8.360 nan 0.000 0.452 673 C N 0.449 119.676 119.300 -0.122 0.000 2.413 673 C HA -0.160 4.300 4.460 -0.000 0.000 0.276 673 C C 2.581 177.622 174.990 0.086 0.000 1.236 673 C CA 0.751 59.691 59.018 -0.129 0.000 1.735 673 C CB -0.945 26.578 27.740 -0.362 0.000 2.031 673 C HN 0.415 nan 8.230 nan 0.000 0.474 674 L N 0.987 122.267 121.223 0.095 0.000 1.970 674 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 674 L C 2.702 179.678 176.870 0.178 0.000 1.071 674 L CA 2.847 57.828 54.840 0.235 0.000 0.751 674 L CB -1.423 40.642 42.059 0.011 0.000 0.889 674 L HN 0.363 nan 8.230 nan 0.000 0.432 675 T N -0.509 114.116 114.554 0.119 0.000 2.665 675 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 675 T C 1.787 176.505 174.700 0.030 0.000 1.035 675 T CA 1.597 63.768 62.100 0.118 0.000 1.151 675 T CB -0.331 68.638 68.868 0.168 0.000 0.862 675 T HN 0.411 nan 8.240 nan 0.000 0.438 676 E N 0.460 120.709 120.200 0.081 0.000 2.150 676 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 676 E C 1.974 178.677 176.600 0.173 0.000 0.985 676 E CA 0.788 57.265 56.400 0.127 0.000 0.814 676 E CB -0.303 29.460 29.700 0.105 0.000 0.752 676 E HN 0.514 nan 8.360 nan 0.000 0.466 677 F N 1.165 121.155 119.950 0.066 0.000 2.102 677 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 677 F C 2.025 177.836 175.800 0.020 0.000 1.105 677 F CA 1.113 59.156 58.000 0.072 0.000 1.239 677 F CB -0.465 38.670 39.000 0.225 0.000 0.991 677 F HN -0.026 nan 8.300 nan 0.000 0.474 678 I N 0.960 121.323 120.570 -0.345 0.000 2.286 678 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 678 I C 2.355 178.309 176.117 -0.271 0.000 1.115 678 I CA 1.406 62.360 61.300 -0.576 0.000 1.392 678 I CB -0.971 36.355 38.000 -1.124 0.000 1.065 678 I HN 0.210 nan 8.210 nan 0.000 0.418 679 E N -0.036 120.102 120.200 -0.102 0.000 2.015 679 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 679 E C 2.412 179.131 176.600 0.198 0.000 0.991 679 E CA 1.014 57.497 56.400 0.139 0.000 0.802 679 E CB -0.180 29.675 29.700 0.258 0.000 0.759 679 E HN 0.234 nan 8.360 nan 0.000 0.447 680 R N -0.255 120.338 120.500 0.156 0.000 2.119 680 R HA -0.220 4.120 4.340 -0.000 0.000 0.246 680 R C 2.267 178.474 176.300 -0.155 0.000 1.146 680 R CA 1.679 57.521 56.100 -0.430 0.000 0.962 680 R CB -0.350 29.495 30.300 -0.757 0.000 0.863 680 R HN 0.192 nan 8.270 nan 0.000 0.442 681 F N 0.872 120.698 119.950 -0.207 0.000 2.113 681 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 681 F C 2.206 178.049 175.800 0.071 0.000 1.103 681 F CA 1.875 59.892 58.000 0.028 0.000 1.248 681 F CB -0.572 38.285 39.000 -0.239 0.000 0.999 681 F HN -0.064 nan 8.300 nan 0.000 0.475 682 T N 0.210 114.744 114.554 -0.033 0.000 2.720 682 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 682 T C 2.170 176.665 174.700 -0.341 0.000 1.037 682 T CA 1.590 63.620 62.100 -0.117 0.000 1.144 682 T CB -0.775 68.144 68.868 0.085 0.000 0.864 682 T HN 0.119 nan 8.240 nan 0.000 0.444 683 V N 1.138 120.862 119.914 -0.316 0.000 2.216 683 V HA -0.124 3.996 4.120 -0.000 0.000 0.243 683 V C 1.962 177.895 176.094 -0.268 0.000 1.044 683 V CA 1.884 63.859 62.300 -0.542 0.000 0.995 683 V CB -0.856 30.864 31.823 -0.171 0.000 0.633 683 V HN 0.421 nan 8.190 nan 0.000 0.446 684 F N 1.249 121.099 119.950 -0.166 0.000 2.115 684 F HA -0.284 4.243 4.527 -0.000 0.000 0.300 684 F C 2.674 178.377 175.800 -0.162 0.000 1.092 684 F CA 2.031 60.003 58.000 -0.048 0.000 1.245 684 F CB -0.522 38.503 39.000 0.041 0.000 0.995 684 F HN 0.146 nan 8.300 nan 0.000 0.481 685 S N -0.459 115.016 115.700 -0.374 0.000 2.537 685 S HA -0.219 4.251 4.470 -0.000 0.000 0.240 685 S C 1.695 176.019 174.600 -0.460 0.000 0.981 685 S CA 1.406 59.291 58.200 -0.525 0.000 0.948 685 S CB -0.836 61.912 63.200 -0.753 0.000 0.759 685 S HN 0.631 nan 8.310 nan 0.000 0.531 686 N N -0.491 117.897 118.700 -0.520 0.000 2.405 686 N HA 0.202 4.942 4.740 -0.000 0.000 0.175 686 N C 0.538 175.635 175.510 -0.689 0.000 1.051 686 N CA 0.636 53.324 53.050 -0.603 0.000 0.899 686 N CB -0.033 37.955 38.487 -0.831 0.000 1.000 686 N HN 0.426 nan 8.380 nan 0.000 0.451 687 F N -0.692 119.011 119.950 -0.413 0.000 2.695 687 F HA 0.379 4.906 4.527 -0.000 0.000 0.303 687 F C 0.667 176.230 175.800 -0.394 0.000 1.091 687 F CA -0.554 57.238 58.000 -0.347 0.000 1.300 687 F CB 0.148 38.942 39.000 -0.344 0.000 1.071 687 F HN -0.010 nan 8.300 nan 0.000 0.578 688 I N -0.077 120.281 120.570 -0.354 0.000 3.830 688 I HA 0.345 4.515 4.170 -0.000 0.000 0.272 688 I C -0.167 175.841 176.117 -0.181 0.000 1.333 688 I CA -0.653 60.456 61.300 -0.318 0.000 1.006 688 I CB 0.892 38.614 38.000 -0.463 0.000 1.472 688 I HN -0.130 nan 8.210 nan 0.000 0.604 689 N N 1.662 120.288 118.700 -0.123 0.000 2.844 689 N HA 0.370 5.110 4.740 -0.000 0.000 0.268 689 N C -0.523 174.947 175.510 -0.067 0.000 1.574 689 N CA -0.243 52.759 53.050 -0.080 0.000 0.838 689 N CB 1.107 39.568 38.487 -0.044 0.000 1.177 689 N HN 0.721 nan 8.380 nan 0.000 0.495 695 N N 3.031 121.696 118.700 -0.059 0.000 2.454 695 N HA -0.001 4.739 4.740 -0.000 0.000 0.177 695 N C 0.671 176.151 175.510 -0.051 0.000 1.049 695 N CA 0.107 53.129 53.050 -0.047 0.000 0.887 695 N CB 0.025 38.490 38.487 -0.036 0.000 1.095 695 N HN 0.481 nan 8.380 nan 0.000 0.446 696 N N 1.388 120.052 118.700 -0.060 0.000 2.365 696 N HA -0.118 4.622 4.740 -0.000 0.000 0.265 696 N C 0.677 176.151 175.510 -0.061 0.000 1.288 696 N CA 0.322 53.335 53.050 -0.062 0.000 0.869 696 N CB 0.827 39.271 38.487 -0.072 0.000 1.071 696 N HN 0.324 nan 8.380 nan 0.000 0.480 697 E N 3.262 123.433 120.200 -0.048 0.000 2.051 697 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 697 E C 1.650 178.225 176.600 -0.043 0.000 0.991 697 E CA 1.619 57.996 56.400 -0.038 0.000 0.799 697 E CB -0.100 29.582 29.700 -0.031 0.000 0.748 697 E HN 0.793 nan 8.360 nan 0.000 0.449 698 Q N -0.373 119.393 119.800 -0.058 0.000 2.061 698 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 698 Q C 2.145 178.098 176.000 -0.079 0.000 0.984 698 Q CA 1.689 57.445 55.803 -0.078 0.000 0.846 698 Q CB -0.322 28.355 28.738 -0.102 0.000 0.902 698 Q HN 0.366 nan 8.270 nan 0.000 0.421 699 L N 0.534 121.711 121.223 -0.076 0.000 2.042 699 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 699 L C 2.075 178.955 176.870 0.017 0.000 1.076 699 L CA 1.705 56.517 54.840 -0.046 0.000 0.749 699 L CB -0.436 41.547 42.059 -0.127 0.000 0.893 699 L HN 0.401 nan 8.230 nan 0.000 0.432 700 I N -0.771 119.779 120.570 -0.032 0.000 2.208 700 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 700 I C 2.527 178.708 176.117 0.107 0.000 1.097 700 I CA 1.230 62.539 61.300 0.014 0.000 1.363 700 I CB -0.723 37.272 38.000 -0.009 0.000 1.051 700 I HN 0.338 nan 8.210 nan 0.000 0.413 701 A N 0.555 123.410 122.820 0.059 0.000 2.019 701 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 701 A C 2.319 179.959 177.584 0.094 0.000 1.164 701 A CA 1.539 53.613 52.037 0.062 0.000 0.644 701 A CB -0.362 18.646 19.000 0.013 0.000 0.805 701 A HN 0.350 nan 8.150 nan 0.000 0.449 702 K N -1.801 118.663 120.400 0.106 0.000 2.137 702 K HA 0.050 4.370 4.320 -0.000 0.000 0.202 702 K C 1.557 178.299 176.600 0.235 0.000 1.052 702 K CA 0.885 57.242 56.287 0.118 0.000 0.961 702 K CB -0.225 32.274 32.500 -0.001 0.000 0.741 702 K HN 0.408 nan 8.250 nan 0.000 0.452 703 F N 1.612 121.617 119.950 0.091 0.000 2.126 703 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 703 F C 1.910 177.800 175.800 0.150 0.000 1.096 703 F CA 1.219 59.298 58.000 0.132 0.000 1.255 703 F CB -0.284 38.823 39.000 0.179 0.000 0.997 703 F HN -0.059 nan 8.300 nan 0.000 0.479 704 L N -0.810 120.596 121.223 0.304 0.000 2.275 704 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 704 L C 2.205 179.166 176.870 0.152 0.000 1.119 704 L CA 1.081 56.043 54.840 0.205 0.000 0.790 704 L CB -0.448 41.704 42.059 0.156 0.000 0.919 704 L HN 0.177 nan 8.230 nan 0.000 0.443 705 E N -0.588 119.704 120.200 0.155 0.000 2.170 705 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 705 E C 1.928 178.598 176.600 0.117 0.000 0.981 705 E CA 0.522 57.007 56.400 0.142 0.000 0.830 705 E CB 0.129 29.934 29.700 0.174 0.000 0.775 705 E HN 0.338 nan 8.360 nan 0.000 0.470 706 F N 1.326 121.234 119.950 -0.071 0.000 2.206 706 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 706 F C 1.812 177.516 175.800 -0.160 0.000 1.090 706 F CA 0.754 58.635 58.000 -0.199 0.000 1.323 706 F CB 0.057 38.780 39.000 -0.461 0.000 1.028 706 F HN -0.029 nan 8.300 nan 0.000 0.492 707 I N 0.637 121.177 120.570 -0.051 0.000 2.127 707 I HA -0.356 3.814 4.170 -0.000 0.000 0.241 707 I C 2.084 178.164 176.117 -0.062 0.000 1.075 707 I CA 1.400 62.689 61.300 -0.019 0.000 1.334 707 I CB -1.656 36.428 38.000 0.140 0.000 1.040 707 I HN 0.204 nan 8.210 nan 0.000 0.405 708 N N 1.116 119.815 118.700 -0.002 0.000 2.104 708 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 708 N C 2.015 177.486 175.510 -0.064 0.000 1.024 708 N CA 1.170 54.234 53.050 0.023 0.000 0.853 708 N CB -0.388 38.141 38.487 0.068 0.000 1.008 708 N HN 0.385 nan 8.380 nan 0.000 0.424 709 L N 0.511 121.640 121.223 -0.157 0.000 2.141 709 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 709 L C 2.135 178.827 176.870 -0.296 0.000 1.094 709 L CA 0.970 55.692 54.840 -0.197 0.000 0.763 709 L CB -0.911 40.993 42.059 -0.258 0.000 0.908 709 L HN 0.157 nan 8.230 nan 0.000 0.437 710 T N -0.440 113.847 114.554 -0.446 0.000 2.614 710 T HA -0.205 4.144 4.350 -0.000 0.000 0.263 710 T C 1.960 176.527 174.700 -0.221 0.000 1.055 710 T CA 2.296 64.161 62.100 -0.391 0.000 1.162 710 T CB -0.585 68.043 68.868 -0.401 0.000 0.863 710 T HN 0.545 nan 8.240 nan 0.000 0.414 711 T N 1.681 116.156 114.554 -0.133 0.000 2.802 711 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 711 T C 2.146 176.633 174.700 -0.354 0.000 1.062 711 T CA 1.812 63.812 62.100 -0.167 0.000 1.133 711 T CB -0.815 68.054 68.868 0.002 0.000 0.852 711 T HN 0.503 nan 8.240 nan 0.000 0.485 712 S N 1.710 117.262 115.700 -0.247 0.000 2.453 712 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 712 S C 2.104 176.574 174.600 -0.217 0.000 1.005 712 S CA 1.026 59.087 58.200 -0.231 0.000 0.949 712 S CB -1.141 61.969 63.200 -0.150 0.000 0.774 712 S HN 0.824 nan 8.310 nan 0.000 0.510 713 T N -2.864 111.563 114.554 -0.212 0.000 3.148 713 T HA 0.488 4.838 4.350 -0.000 0.000 0.253 713 T C 1.684 176.250 174.700 -0.224 0.000 1.134 713 T CA 0.738 62.735 62.100 -0.170 0.000 1.051 713 T CB -0.323 68.462 68.868 -0.139 0.000 0.959 713 T HN 1.046 nan 8.240 nan 0.000 0.525 714 G N 2.035 110.616 108.800 -0.365 0.000 2.320 714 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.242 714 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.242 714 G C 0.434 174.989 174.900 -0.576 0.000 1.033 714 G CA 0.031 44.799 45.100 -0.554 0.000 0.620 714 G HN 0.656 nan 8.290 nan 0.000 0.517 715 N N 1.522 120.049 118.700 -0.288 0.000 2.921 715 N HA 0.169 4.909 4.740 -0.000 0.000 0.325 715 N C 1.419 176.933 175.510 0.007 0.000 1.194 715 N CA 0.150 53.129 53.050 -0.118 0.000 1.184 715 N CB -1.176 37.285 38.487 -0.044 0.000 1.433 715 N HN 0.519 nan 8.380 nan 0.000 0.539 716 F N -0.064 119.885 119.950 -0.001 0.000 2.192 716 F HA -0.252 4.275 4.527 -0.000 0.000 0.301 716 F C 2.234 178.075 175.800 0.069 0.000 1.079 716 F CA 0.816 58.836 58.000 0.034 0.000 1.303 716 F CB 0.158 39.184 39.000 0.043 0.000 1.024 716 F HN 0.449 nan 8.300 nan 0.000 0.494 717 E N 0.821 121.170 120.200 0.248 0.000 2.023 717 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 717 E C 2.173 178.880 176.600 0.178 0.000 1.003 717 E CA 1.371 57.876 56.400 0.175 0.000 0.809 717 E CB -0.260 29.513 29.700 0.123 0.000 0.755 717 E HN 0.293 nan 8.360 nan 0.000 0.449 718 L N 0.935 122.268 121.223 0.183 0.000 2.042 718 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 718 L C 2.278 179.362 176.870 0.356 0.000 1.076 718 L CA 2.290 57.282 54.840 0.252 0.000 0.749 718 L CB -0.731 41.482 42.059 0.256 0.000 0.893 718 L HN 0.233 nan 8.230 nan 0.000 0.432 719 A N -1.668 121.326 122.820 0.289 0.000 1.883 719 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 719 A C 2.308 180.083 177.584 0.318 0.000 1.186 719 A CA 2.484 54.703 52.037 0.304 0.000 0.624 719 A CB -1.305 17.850 19.000 0.258 0.000 0.822 719 A HN 0.515 nan 8.150 nan 0.000 0.444 720 T N -0.737 113.965 114.554 0.248 0.000 2.788 720 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 720 T C 1.866 176.672 174.700 0.177 0.000 1.044 720 T CA 1.713 63.925 62.100 0.188 0.000 1.139 720 T CB -0.217 68.733 68.868 0.137 0.000 0.867 720 T HN 0.621 nan 8.240 nan 0.000 0.454 721 E N 0.494 120.796 120.200 0.170 0.000 2.038 721 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 721 E C 1.690 178.325 176.600 0.058 0.000 1.000 721 E CA 1.464 57.905 56.400 0.067 0.000 0.803 721 E CB -0.402 29.296 29.700 -0.003 0.000 0.750 721 E HN 0.567 nan 8.360 nan 0.000 0.448 722 F N -0.112 119.966 119.950 0.214 0.000 2.146 722 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 722 F C 2.144 178.117 175.800 0.287 0.000 1.096 722 F CA 0.790 58.969 58.000 0.297 0.000 1.275 722 F CB -0.237 38.956 39.000 0.321 0.000 1.008 722 F HN 0.029 nan 8.300 nan 0.000 0.480 723 L N 0.004 121.464 121.223 0.395 0.000 2.127 723 L HA -0.265 4.074 4.340 -0.000 0.000 0.211 723 L C 1.772 178.756 176.870 0.190 0.000 1.089 723 L CA 1.025 56.029 54.840 0.273 0.000 0.757 723 L CB -0.545 41.639 42.059 0.208 0.000 0.899 723 L HN 0.175 nan 8.230 nan 0.000 0.434 724 N N -0.815 117.978 118.700 0.156 0.000 2.515 724 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 724 N C 1.787 177.345 175.510 0.079 0.000 1.109 724 N CA 1.193 54.299 53.050 0.094 0.000 0.903 724 N CB 0.054 38.579 38.487 0.064 0.000 0.969 724 N HN 0.364 nan 8.380 nan 0.000 0.450 725 S N -0.730 115.041 115.700 0.118 0.000 2.548 725 S HA 0.198 4.668 4.470 -0.000 0.000 0.215 725 S C 0.745 175.375 174.600 0.051 0.000 0.976 725 S CA -0.305 57.945 58.200 0.084 0.000 0.908 725 S CB 0.105 63.385 63.200 0.134 0.000 0.781 725 S HN 0.049 nan 8.310 nan 0.000 0.519 726 L N 2.528 123.801 121.223 0.083 0.000 2.375 726 L HA 0.476 4.816 4.340 -0.000 0.000 0.268 726 L C -2.246 174.640 176.870 0.028 0.000 1.058 726 L CA -2.736 52.129 54.840 0.041 0.000 0.803 726 L CB 0.630 42.745 42.059 0.093 0.000 1.212 726 L HN -0.017 nan 8.230 nan 0.000 0.451 727 P HA 0.002 nan 4.420 nan 0.000 0.264 727 P C 0.461 177.771 177.300 0.017 0.000 1.236 727 P CA -0.171 62.933 63.100 0.006 0.000 0.811 727 P CB 0.759 32.456 31.700 -0.005 0.000 0.840 728 S N 1.437 117.149 115.700 0.019 0.000 2.571 728 S HA -0.136 4.334 4.470 -0.000 0.000 0.245 728 S C 0.793 175.403 174.600 0.015 0.000 0.976 728 S CA 0.727 58.941 58.200 0.022 0.000 0.954 728 S CB -0.724 62.487 63.200 0.019 0.000 0.756 728 S HN 0.386 nan 8.310 nan 0.000 0.535 729 D N 1.204 121.610 120.400 0.011 0.000 2.340 729 D HA 0.081 4.721 4.640 -0.000 0.000 0.220 729 D C 0.057 176.362 176.300 0.008 0.000 1.039 729 D CA 0.150 54.154 54.000 0.007 0.000 0.866 729 D CB -0.248 40.553 40.800 0.002 0.000 0.913 729 D HN 0.347 nan 8.370 nan 0.000 0.523 730 N N 1.862 120.570 118.700 0.014 0.000 2.462 730 N HA -0.015 4.725 4.740 -0.000 0.000 0.242 730 N C 1.049 176.570 175.510 0.018 0.000 1.010 730 N CA -0.068 52.992 53.050 0.016 0.000 0.939 730 N CB 0.992 39.492 38.487 0.022 0.000 1.127 730 N HN 0.127 nan 8.380 nan 0.000 0.509 731 E N 1.694 121.902 120.200 0.013 0.000 2.448 731 E HA -0.188 4.161 4.350 -0.000 0.000 0.203 731 E C 0.384 176.993 176.600 0.014 0.000 1.046 731 E CA 1.226 57.632 56.400 0.010 0.000 0.871 731 E CB 0.192 29.895 29.700 0.005 0.000 0.790 731 E HN 0.625 nan 8.360 nan 0.000 0.545 732 E N 0.528 120.741 120.200 0.022 0.000 2.057 732 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 732 E C 2.184 178.809 176.600 0.041 0.000 0.969 732 E CA 0.898 57.316 56.400 0.029 0.000 0.812 732 E CB 0.177 29.899 29.700 0.037 0.000 0.777 732 E HN 0.153 nan 8.360 nan 0.000 0.455 733 V N 2.284 122.229 119.914 0.051 0.000 2.469 733 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 733 V C 2.371 178.497 176.094 0.052 0.000 1.064 733 V CA 1.810 64.151 62.300 0.068 0.000 1.066 733 V CB -0.451 31.414 31.823 0.071 0.000 0.667 733 V HN 0.216 nan 8.190 nan 0.000 0.461 734 K N -0.117 120.303 120.400 0.033 0.000 2.001 734 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 734 K C 2.253 178.859 176.600 0.011 0.000 1.048 734 K CA 1.921 58.220 56.287 0.021 0.000 0.932 734 K CB -0.331 32.177 32.500 0.012 0.000 0.715 734 K HN 0.464 nan 8.250 nan 0.000 0.437 735 T N 1.002 115.559 114.554 0.005 0.000 2.652 735 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 735 T C 1.641 176.331 174.700 -0.018 0.000 1.039 735 T CA 1.827 63.920 62.100 -0.012 0.000 1.153 735 T CB -0.308 68.551 68.868 -0.014 0.000 0.863 735 T HN 0.357 nan 8.240 nan 0.000 0.428 736 E N 1.258 121.464 120.200 0.009 0.000 2.070 736 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 736 E C 2.151 178.768 176.600 0.028 0.000 1.004 736 E CA 1.444 57.861 56.400 0.027 0.000 0.805 736 E CB -0.126 29.623 29.700 0.081 0.000 0.744 736 E HN 0.398 nan 8.360 nan 0.000 0.451 737 K N -0.210 120.212 120.400 0.037 0.000 2.044 737 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 737 K C 2.151 178.748 176.600 -0.005 0.000 1.049 737 K CA 1.330 57.637 56.287 0.033 0.000 0.927 737 K CB -0.345 32.176 32.500 0.035 0.000 0.713 737 K HN 0.212 nan 8.250 nan 0.000 0.443 738 A N 1.662 124.468 122.820 -0.022 0.000 1.859 738 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 738 A C 2.145 179.678 177.584 -0.085 0.000 1.198 738 A CA 1.943 53.952 52.037 -0.047 0.000 0.629 738 A CB -0.716 18.256 19.000 -0.048 0.000 0.830 738 A HN 0.293 nan 8.150 nan 0.000 0.446 739 R N -0.569 119.857 120.500 -0.123 0.000 2.115 739 R HA -0.167 4.172 4.340 -0.000 0.000 0.239 739 R C 2.046 178.234 176.300 -0.186 0.000 1.133 739 R CA 2.351 58.312 56.100 -0.231 0.000 0.935 739 R CB -0.686 29.380 30.300 -0.391 0.000 0.853 739 R HN 0.314 nan 8.270 nan 0.000 0.433 740 V N 1.524 121.385 119.914 -0.089 0.000 2.233 740 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 740 V C 2.398 178.348 176.094 -0.239 0.000 1.050 740 V CA 1.925 64.131 62.300 -0.156 0.000 1.010 740 V CB -0.851 30.976 31.823 0.006 0.000 0.637 740 V HN 0.433 nan 8.190 nan 0.000 0.444 741 L N 0.371 121.527 121.223 -0.112 0.000 1.976 741 L HA -0.257 4.083 4.340 -0.000 0.000 0.223 741 L C 2.260 179.068 176.870 -0.103 0.000 1.081 741 L CA 2.289 57.080 54.840 -0.082 0.000 0.784 741 L CB -0.795 41.238 42.059 -0.044 0.000 0.896 741 L HN 0.272 nan 8.230 nan 0.000 0.438 742 I N -0.464 120.047 120.570 -0.098 0.000 2.264 742 I HA -0.334 3.836 4.170 -0.000 0.000 0.248 742 I C 2.558 178.622 176.117 -0.090 0.000 1.111 742 I CA 1.344 62.596 61.300 -0.078 0.000 1.382 742 I CB -0.770 37.187 38.000 -0.073 0.000 1.060 742 I HN 0.497 nan 8.210 nan 0.000 0.418 743 A N 0.618 123.334 122.820 -0.174 0.000 1.929 743 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 743 A C 2.480 179.918 177.584 -0.244 0.000 1.176 743 A CA 2.010 53.924 52.037 -0.205 0.000 0.628 743 A CB -0.494 18.300 19.000 -0.344 0.000 0.816 743 A HN 0.534 nan 8.150 nan 0.000 0.444 744 S N -0.565 114.922 115.700 -0.355 0.000 2.412 744 S HA 0.317 4.787 4.470 -0.000 0.000 0.223 744 S C 1.440 176.057 174.600 0.028 0.000 1.048 744 S CA 0.406 58.568 58.200 -0.065 0.000 0.954 744 S CB -1.134 62.035 63.200 -0.051 0.000 0.840 744 S HN 0.684 nan 8.310 nan 0.000 0.503 745 G N 0.000 108.793 108.800 -0.012 0.000 5.446 745 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 745 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 745 G CA 0.000 45.107 45.100 0.011 0.000 0.502 745 G HN 0.000 nan 8.290 nan 0.000 0.925