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 3ffq_1_B DATA FIRST_RESID 443 DATA SEQUENCE DSSRRQYQEK YKQVEQYMSF HKLPADFRQK IHDYYEHRYQ GKMFDEDSIL DATA SEQUENCE GELNGPLREE IVNFNCRKLV ASMPLFANAD PNFVTAMLTK LKFEVFQPGD DATA SEQUENCE YIIREGTIGK KMYFIQHGVV SVLTXXXKEM KLSDGSYFGE ICLLTRGRRT DATA SEQUENCE ASVRADTYCR LYSLSVDNFN EVLEEYPMMR RAFETVA 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 443 D HA 0.000 nan 4.640 nan 0.000 0.175 443 D C 0.000 176.311 176.300 0.018 0.000 2.045 443 D CA 0.000 54.013 54.000 0.022 0.000 0.868 443 D CB 0.000 nan 40.800 nan 0.000 0.688 444 S N 0.583 116.300 115.700 0.028 0.000 2.447 444 S HA -0.016 4.455 4.470 0.002 0.000 0.233 444 S C 2.254 176.855 174.600 0.003 0.000 1.006 444 S CA 2.361 60.575 58.200 0.022 0.000 0.957 444 S CB -0.321 62.900 63.200 0.035 0.000 0.773 444 S HN 1.304 nan 8.310 nan 0.000 0.507 445 S N 2.607 118.302 115.700 -0.008 0.000 2.371 445 S HA 0.017 4.488 4.470 0.002 0.000 0.224 445 S C 1.988 176.508 174.600 -0.132 0.000 1.029 445 S CA 0.264 58.383 58.200 -0.134 0.000 0.978 445 S CB -0.518 62.556 63.200 -0.211 0.000 0.833 445 S HN 0.541 nan 8.310 nan 0.000 0.466 446 R N 1.165 121.626 120.500 -0.066 0.000 2.115 446 R HA 0.016 4.357 4.340 0.002 0.000 0.230 446 R C 3.028 179.351 176.300 0.038 0.000 1.111 446 R CA 1.298 57.381 56.100 -0.028 0.000 0.976 446 R CB -0.645 29.639 30.300 -0.027 0.000 0.870 446 R HN 0.628 nan 8.270 nan 0.000 0.445 447 R N 1.417 121.926 120.500 0.015 0.000 2.066 447 R HA -0.155 4.186 4.340 0.002 0.000 0.232 447 R C 1.900 178.209 176.300 0.015 0.000 1.131 447 R CA 1.730 57.842 56.100 0.020 0.000 0.955 447 R CB -1.314 28.992 30.300 0.010 0.000 0.851 447 R HN 0.425 nan 8.270 nan 0.000 0.432 448 Q N -1.403 118.393 119.800 -0.006 0.000 2.135 448 Q HA -0.201 4.141 4.340 0.002 0.000 0.204 448 Q C 2.052 178.039 176.000 -0.021 0.000 0.981 448 Q CA 2.122 57.909 55.803 -0.026 0.000 0.856 448 Q CB -0.308 28.399 28.738 -0.052 0.000 0.902 448 Q HN 0.797 nan 8.270 nan 0.000 0.425 449 Y N 0.785 121.014 120.300 -0.118 0.000 2.109 449 Y HA -0.242 4.309 4.550 0.002 0.000 0.285 449 Y C 2.320 178.198 175.900 -0.037 0.000 1.131 449 Y CA 1.907 59.948 58.100 -0.099 0.000 1.121 449 Y CB -0.149 38.245 38.460 -0.110 0.000 0.987 449 Y HN 0.135 nan 8.280 nan 0.000 0.495 450 Q N 0.704 120.549 119.800 0.074 0.000 2.112 450 Q HA -0.236 4.105 4.340 0.002 0.000 0.206 450 Q C 2.039 178.003 176.000 -0.060 0.000 0.987 450 Q CA 2.235 58.045 55.803 0.011 0.000 0.858 450 Q CB -0.434 28.354 28.738 0.083 0.000 0.905 450 Q HN 0.712 nan 8.270 nan 0.000 0.420 451 E N 0.417 120.585 120.200 -0.054 0.000 2.072 451 E HA -0.132 4.219 4.350 0.002 0.000 0.190 451 E C 2.296 178.833 176.600 -0.105 0.000 0.982 451 E CA 1.454 57.817 56.400 -0.061 0.000 0.803 451 E CB -0.125 29.550 29.700 -0.041 0.000 0.755 451 E HN 0.402 nan 8.360 nan 0.000 0.453 452 K N 0.757 121.071 120.400 -0.144 0.000 2.148 452 K HA -0.170 4.151 4.320 0.002 0.000 0.204 452 K C 1.716 178.167 176.600 -0.249 0.000 1.050 452 K CA 1.477 57.661 56.287 -0.171 0.000 0.942 452 K CB -1.028 31.373 32.500 -0.165 0.000 0.724 452 K HN 0.234 nan 8.250 nan 0.000 0.446 453 Y N 1.474 121.488 120.300 -0.476 0.000 2.337 453 Y HA -0.011 4.539 4.550 -0.000 0.000 0.293 453 Y C 2.856 178.567 175.900 -0.316 0.000 1.123 453 Y CA 2.227 59.988 58.100 -0.564 0.000 1.201 453 Y CB -0.184 37.836 38.460 -0.734 0.000 1.011 453 Y HN 0.320 nan 8.280 nan 0.000 0.545 454 K N 0.133 120.419 120.400 -0.189 0.000 2.057 454 K HA -0.180 4.141 4.320 0.002 0.000 0.207 454 K C 2.065 178.548 176.600 -0.194 0.000 1.049 454 K CA 2.082 58.277 56.287 -0.153 0.000 0.931 454 K CB -1.757 30.704 32.500 -0.065 0.000 0.714 454 K HN 0.592 nan 8.250 nan 0.000 0.440 455 Q N 0.259 119.950 119.800 -0.182 0.000 2.124 455 Q HA 0.007 4.349 4.340 0.002 0.000 0.202 455 Q C 2.537 178.443 176.000 -0.157 0.000 0.977 455 Q CA 1.814 57.536 55.803 -0.135 0.000 0.850 455 Q CB -0.915 27.754 28.738 -0.115 0.000 0.901 455 Q HN 0.500 nan 8.270 nan 0.000 0.429 456 V N 1.273 120.992 119.914 -0.325 0.000 2.427 456 V HA -0.266 3.855 4.120 0.002 0.000 0.248 456 V C 2.311 178.215 176.094 -0.316 0.000 1.051 456 V CA 2.009 64.089 62.300 -0.367 0.000 1.048 456 V CB -0.584 30.834 31.823 -0.676 0.000 0.666 456 V HN 0.739 nan 8.190 nan 0.000 0.456 457 E N 0.296 120.206 120.200 -0.484 0.000 2.077 457 E HA -0.250 4.101 4.350 0.002 0.000 0.193 457 E C 2.499 179.051 176.600 -0.081 0.000 0.989 457 E CA 1.520 57.744 56.400 -0.293 0.000 0.800 457 E CB -0.270 29.273 29.700 -0.261 0.000 0.746 457 E HN 0.744 nan 8.360 nan 0.000 0.452 458 Q N 0.716 120.483 119.800 -0.055 0.000 2.224 458 Q HA -0.185 4.156 4.340 0.002 0.000 0.203 458 Q C 1.670 177.736 176.000 0.109 0.000 0.970 458 Q CA 1.662 57.477 55.803 0.020 0.000 0.865 458 Q CB -1.062 27.674 28.738 -0.003 0.000 0.922 458 Q HN 0.530 nan 8.270 nan 0.000 0.445 459 Y N 0.122 120.424 120.300 0.003 0.000 2.184 459 Y HA -0.044 4.508 4.550 0.003 0.000 0.290 459 Y C 2.290 178.333 175.900 0.239 0.000 1.129 459 Y CA 2.019 60.191 58.100 0.121 0.000 1.144 459 Y CB 0.014 38.500 38.460 0.043 0.000 0.995 459 Y HN 0.300 nan 8.280 nan 0.000 0.513 460 M N -1.007 118.726 119.600 0.222 0.000 2.229 460 M HA -0.179 4.302 4.480 0.002 0.000 0.264 460 M C 2.490 178.843 176.300 0.087 0.000 1.063 460 M CA 1.658 57.044 55.300 0.143 0.000 1.114 460 M CB -0.370 32.293 32.600 0.106 0.000 1.387 460 M HN 0.291 nan 8.290 nan 0.000 0.420 461 S N 0.320 116.063 115.700 0.072 0.000 2.371 461 S HA -0.106 4.365 4.470 0.002 0.000 0.224 461 S C 1.702 176.317 174.600 0.025 0.000 1.029 461 S CA 0.795 59.021 58.200 0.044 0.000 0.978 461 S CB -0.274 62.949 63.200 0.039 0.000 0.833 461 S HN 0.507 nan 8.310 nan 0.000 0.466 462 F N 1.534 121.414 119.950 -0.117 0.000 2.269 462 F HA -0.009 4.524 4.527 0.009 0.000 0.301 462 F C 1.672 177.253 175.800 -0.365 0.000 1.082 462 F CA 1.726 59.587 58.000 -0.230 0.000 1.360 462 F CB -0.183 38.654 39.000 -0.272 0.000 1.041 462 F HN 0.360 nan 8.300 nan 0.000 0.512 463 H N 0.004 118.981 119.070 -0.155 0.000 2.549 463 H HA 0.229 4.785 4.556 -0.000 0.000 0.279 463 H C 0.360 175.606 175.328 -0.137 0.000 1.018 463 H CA 0.071 55.993 56.048 -0.211 0.000 1.175 463 H CB 0.026 29.653 29.762 -0.224 0.000 1.485 463 H HN 0.068 nan 8.280 nan 0.000 0.543 464 K N 0.405 120.784 120.400 -0.036 0.000 3.088 464 K HA -0.189 4.132 4.320 0.002 0.000 0.273 464 K C -0.699 175.931 176.600 0.050 0.000 1.111 464 K CA 0.124 56.402 56.287 -0.016 0.000 0.803 464 K CB -1.922 30.543 32.500 -0.059 0.000 1.226 464 K HN 0.351 nan 8.250 nan 0.000 0.485 465 L N 2.336 123.626 121.223 0.112 0.000 2.540 465 L HA 0.064 4.405 4.340 0.002 0.000 0.276 465 L C -1.194 175.777 176.870 0.167 0.000 1.212 465 L CA -1.378 53.582 54.840 0.200 0.000 0.893 465 L CB -0.334 41.922 42.059 0.328 0.000 1.138 465 L HN -0.049 nan 8.230 nan 0.000 0.491 466 P HA -0.059 nan 4.420 nan 0.000 0.268 466 P C 0.305 177.694 177.300 0.148 0.000 1.208 466 P CA -0.049 63.123 63.100 0.120 0.000 0.777 466 P CB 0.750 32.506 31.700 0.095 0.000 0.875 467 A N 2.213 125.093 122.820 0.099 0.000 1.892 467 A HA -0.265 4.057 4.320 0.002 0.000 0.218 467 A C 2.209 179.861 177.584 0.114 0.000 1.188 467 A CA 2.807 54.897 52.037 0.089 0.000 0.631 467 A CB -2.076 16.959 19.000 0.059 0.000 0.822 467 A HN 0.614 nan 8.150 nan 0.000 0.447 468 D N -1.912 118.562 120.400 0.125 0.000 2.221 468 D HA -0.155 4.486 4.640 0.002 0.000 0.204 468 D C 1.768 178.202 176.300 0.224 0.000 0.982 468 D CA 1.548 55.633 54.000 0.143 0.000 0.857 468 D CB -0.449 40.423 40.800 0.119 0.000 0.934 468 D HN 0.492 nan 8.370 nan 0.000 0.475 469 F N 0.553 120.543 119.950 0.065 0.000 2.416 469 F HA 0.196 4.725 4.527 0.003 0.000 0.296 469 F C 2.413 178.281 175.800 0.114 0.000 1.099 469 F CA 0.406 58.453 58.000 0.079 0.000 1.427 469 F CB 0.122 39.159 39.000 0.061 0.000 1.079 469 F HN -0.016 nan 8.300 nan 0.000 0.536 470 R N -0.287 120.259 120.500 0.077 0.000 2.148 470 R HA -0.086 4.256 4.340 0.002 0.000 0.223 470 R C 2.366 178.723 176.300 0.093 0.000 1.088 470 R CA 1.211 57.326 56.100 0.024 0.000 0.985 470 R CB -0.791 29.551 30.300 0.071 0.000 0.880 470 R HN 0.434 nan 8.270 nan 0.000 0.451 471 Q N 1.846 121.708 119.800 0.104 0.000 2.172 471 Q HA -0.123 4.218 4.340 0.002 0.000 0.200 471 Q C 1.884 178.002 176.000 0.198 0.000 0.964 471 Q CA 1.707 57.588 55.803 0.129 0.000 0.855 471 Q CB -0.336 28.455 28.738 0.088 0.000 0.918 471 Q HN 0.384 nan 8.270 nan 0.000 0.444 472 K N -0.566 119.917 120.400 0.138 0.000 2.057 472 K HA -0.063 4.258 4.320 0.002 0.000 0.206 472 K C 1.910 178.607 176.600 0.161 0.000 1.050 472 K CA 1.322 57.695 56.287 0.143 0.000 0.935 472 K CB -0.178 32.396 32.500 0.123 0.000 0.715 472 K HN 0.390 nan 8.250 nan 0.000 0.439 473 I N 0.605 121.208 120.570 0.054 0.000 2.252 473 I HA -0.218 3.953 4.170 0.002 0.000 0.245 473 I C 2.324 178.748 176.117 0.511 0.000 1.102 473 I CA 1.587 63.000 61.300 0.188 0.000 1.385 473 I CB -0.799 37.213 38.000 0.019 0.000 1.064 473 I HN 0.327 nan 8.210 nan 0.000 0.414 474 H N 0.845 120.124 119.070 0.349 0.000 2.319 474 H HA -0.207 4.350 4.556 0.002 0.000 0.297 474 H C 1.768 177.269 175.328 0.288 0.000 1.097 474 H CA 2.299 58.539 56.048 0.320 0.000 1.285 474 H CB -0.075 29.819 29.762 0.220 0.000 1.368 474 H HN 0.264 nan 8.280 nan 0.000 0.495 475 D N -0.368 120.281 120.400 0.416 0.000 2.117 475 D HA -0.204 4.437 4.640 0.002 0.000 0.197 475 D C 1.979 178.504 176.300 0.375 0.000 0.987 475 D CA 1.392 55.619 54.000 0.378 0.000 0.829 475 D CB -0.837 40.216 40.800 0.422 0.000 0.961 475 D HN 0.519 nan 8.370 nan 0.000 0.460 476 Y N 0.603 121.063 120.300 0.268 0.000 2.114 476 Y HA -0.361 4.188 4.550 -0.001 0.000 0.282 476 Y C 2.199 178.198 175.900 0.165 0.000 1.165 476 Y CA 1.697 59.913 58.100 0.192 0.000 1.148 476 Y CB -0.732 37.790 38.460 0.103 0.000 0.972 476 Y HN -0.018 nan 8.280 nan 0.000 0.504 477 Y N 0.861 121.273 120.300 0.187 0.000 2.165 477 Y HA -0.274 4.275 4.550 -0.003 0.000 0.286 477 Y C 2.552 178.511 175.900 0.098 0.000 1.155 477 Y CA 2.104 60.328 58.100 0.207 0.000 1.164 477 Y CB -0.377 38.249 38.460 0.277 0.000 0.978 477 Y HN 0.265 nan 8.280 nan 0.000 0.513 478 E N -1.029 119.228 120.200 0.096 0.000 2.051 478 E HA -0.231 4.121 4.350 0.002 0.000 0.192 478 E C 2.014 178.518 176.600 -0.160 0.000 0.991 478 E CA 1.340 57.693 56.400 -0.080 0.000 0.799 478 E CB -0.321 29.271 29.700 -0.179 0.000 0.748 478 E HN 0.652 nan 8.360 nan 0.000 0.449 479 H N -0.107 118.837 119.070 -0.210 0.000 2.353 479 H HA -0.063 4.493 4.556 0.001 0.000 0.300 479 H C 2.412 177.577 175.328 -0.270 0.000 1.090 479 H CA 1.407 57.298 56.048 -0.263 0.000 1.327 479 H CB 0.120 29.672 29.762 -0.351 0.000 1.383 479 H HN -0.041 nan 8.280 nan 0.000 0.508 480 R N 0.700 120.994 120.500 -0.344 0.000 2.062 480 R HA -0.105 4.236 4.340 0.002 0.000 0.229 480 R C 1.463 177.414 176.300 -0.582 0.000 1.128 480 R CA 1.524 57.246 56.100 -0.629 0.000 0.960 480 R CB -0.497 28.968 30.300 -1.391 0.000 0.855 480 R HN 0.257 nan 8.270 nan 0.000 0.432 481 Y N -0.075 120.164 120.300 -0.102 0.000 2.524 481 Y HA 0.299 4.856 4.550 0.010 0.000 0.270 481 Y C 0.152 175.956 175.900 -0.160 0.000 1.094 481 Y CA 0.150 58.224 58.100 -0.042 0.000 1.276 481 Y CB 0.202 38.740 38.460 0.131 0.000 1.130 481 Y HN 0.065 nan 8.280 nan 0.000 0.536 482 Q N 0.005 119.732 119.800 -0.122 0.000 2.470 482 Q HA -0.239 4.102 4.340 0.002 0.000 0.294 482 Q C 1.292 177.061 176.000 -0.385 0.000 1.356 482 Q CA 0.479 56.142 55.803 -0.234 0.000 0.805 482 Q CB -2.018 26.627 28.738 -0.154 0.000 1.157 482 Q HN 0.784 nan 8.270 nan 0.000 0.431 483 G N -2.431 105.882 108.800 -0.811 0.000 2.284 483 G HA2 -0.385 3.576 3.960 0.002 0.000 0.261 483 G HA3 -0.385 3.576 3.960 0.002 0.000 0.261 483 G C 0.197 174.621 174.900 -0.793 0.000 0.997 483 G CA 1.034 45.490 45.100 -1.073 0.000 0.621 483 G HN 0.940 nan 8.290 nan 0.000 0.534 484 K N -0.641 119.474 120.400 -0.474 0.000 2.328 484 K HA 0.968 5.289 4.320 0.002 0.000 0.246 484 K C -0.522 175.881 176.600 -0.328 0.000 0.955 484 K CA -0.048 56.024 56.287 -0.359 0.000 0.817 484 K CB 1.909 34.209 32.500 -0.333 0.000 1.208 484 K HN 0.916 nan 8.250 nan 0.000 0.432 485 M N 2.071 121.336 119.600 -0.557 0.000 2.277 485 M HA 0.726 5.207 4.480 0.002 0.000 0.282 485 M C -2.043 173.899 176.300 -0.596 0.000 1.074 485 M CA -0.574 54.479 55.300 -0.412 0.000 0.954 485 M CB 1.266 33.764 32.600 -0.169 0.000 1.672 485 M HN 0.673 nan 8.290 nan 0.000 0.471 486 F N 0.319 120.312 119.950 0.072 0.000 2.577 486 F HA 0.519 5.045 4.527 -0.002 0.000 0.318 486 F C 0.584 176.414 175.800 0.050 0.000 1.065 486 F CA -0.712 57.319 58.000 0.052 0.000 0.929 486 F CB 1.583 40.612 39.000 0.049 0.000 1.237 486 F HN 0.622 nan 8.300 nan 0.000 0.468 487 D N 0.945 121.480 120.400 0.225 0.000 2.551 487 D HA 0.144 4.786 4.640 0.002 0.000 0.223 487 D C 0.950 177.334 176.300 0.141 0.000 1.144 487 D CA -0.060 54.024 54.000 0.140 0.000 1.025 487 D CB -0.025 40.831 40.800 0.093 0.000 1.085 487 D HN 0.835 nan 8.370 nan 0.000 0.506 488 E N 0.373 120.670 120.200 0.163 0.000 2.023 488 E HA -0.228 4.123 4.350 0.002 0.000 0.196 488 E C 0.966 177.610 176.600 0.073 0.000 1.003 488 E CA 1.677 58.146 56.400 0.116 0.000 0.809 488 E CB 0.139 29.920 29.700 0.136 0.000 0.755 488 E HN 0.504 nan 8.360 nan 0.000 0.449 489 D N -0.073 120.374 120.400 0.077 0.000 2.172 489 D HA -0.189 4.453 4.640 0.002 0.000 0.196 489 D C 1.951 178.277 176.300 0.043 0.000 0.999 489 D CA 1.315 55.349 54.000 0.057 0.000 0.856 489 D CB -0.510 40.325 40.800 0.058 0.000 0.934 489 D HN 0.067 nan 8.370 nan 0.000 0.453 490 S N -0.640 115.089 115.700 0.049 0.000 2.355 490 S HA -0.064 4.407 4.470 0.002 0.000 0.222 490 S C 2.036 176.653 174.600 0.028 0.000 1.031 490 S CA 0.546 58.769 58.200 0.039 0.000 0.993 490 S CB -0.211 63.017 63.200 0.046 0.000 0.859 490 S HN 0.189 nan 8.310 nan 0.000 0.453 491 I N 1.360 121.947 120.570 0.028 0.000 2.179 491 I HA -0.173 3.998 4.170 0.002 0.000 0.242 491 I C 2.198 178.311 176.117 -0.006 0.000 1.088 491 I CA 1.149 62.452 61.300 0.004 0.000 1.357 491 I CB -0.415 37.574 38.000 -0.018 0.000 1.051 491 I HN 0.303 nan 8.210 nan 0.000 0.409 492 L N 0.460 121.683 121.223 -0.001 0.000 2.131 492 L HA -0.130 4.212 4.340 0.002 0.000 0.210 492 L C 2.557 179.427 176.870 0.000 0.000 1.092 492 L CA 1.418 56.255 54.840 -0.004 0.000 0.759 492 L CB -1.071 40.991 42.059 0.005 0.000 0.903 492 L HN 0.333 nan 8.230 nan 0.000 0.435 493 G N -0.600 108.205 108.800 0.008 0.000 2.598 493 G HA2 -0.156 3.805 3.960 0.002 0.000 0.215 493 G HA3 -0.156 3.805 3.960 0.002 0.000 0.215 493 G C 1.361 176.263 174.900 0.003 0.000 1.131 493 G CA 0.168 45.273 45.100 0.008 0.000 0.785 493 G HN 0.440 nan 8.290 nan 0.000 0.539 494 E N -0.522 119.678 120.200 0.000 0.000 2.385 494 E HA 0.172 4.523 4.350 0.002 0.000 0.194 494 E C 1.020 177.614 176.600 -0.009 0.000 1.013 494 E CA -0.261 56.137 56.400 -0.003 0.000 0.866 494 E CB 0.218 29.916 29.700 -0.004 0.000 0.832 494 E HN 0.366 nan 8.360 nan 0.000 0.500 495 L N 1.073 122.289 121.223 -0.013 0.000 2.744 495 L HA 0.219 4.560 4.340 0.002 0.000 0.218 495 L C 0.781 177.642 176.870 -0.014 0.000 1.190 495 L CA -0.619 54.210 54.840 -0.018 0.000 0.869 495 L CB 0.189 42.233 42.059 -0.025 0.000 1.652 495 L HN 0.100 nan 8.230 nan 0.000 0.519 496 N N -1.752 116.938 118.700 -0.016 0.000 2.815 496 N HA 0.295 5.037 4.740 0.002 0.000 0.315 496 N C 0.652 176.153 175.510 -0.014 0.000 1.320 496 N CA -0.317 52.725 53.050 -0.013 0.000 0.846 496 N CB 1.430 39.909 38.487 -0.014 0.000 1.344 496 N HN 0.507 nan 8.380 nan 0.000 0.593 497 G N 0.277 109.070 108.800 -0.011 0.000 2.511 497 G HA2 -0.136 3.825 3.960 0.002 0.000 0.216 497 G HA3 -0.136 3.825 3.960 0.002 0.000 0.216 497 G C -0.847 174.044 174.900 -0.016 0.000 1.218 497 G CA 1.017 46.111 45.100 -0.011 0.000 0.788 497 G HN 0.482 nan 8.290 nan 0.000 0.560 498 P HA -0.108 nan 4.420 nan 0.000 0.216 498 P C 2.131 179.415 177.300 -0.027 0.000 1.157 498 P CA 0.947 64.035 63.100 -0.020 0.000 0.880 498 P CB -0.175 31.514 31.700 -0.019 0.000 0.791 499 L N -1.357 119.849 121.223 -0.029 0.000 2.017 499 L HA -0.173 4.168 4.340 0.002 0.000 0.208 499 L C 2.751 179.599 176.870 -0.037 0.000 1.073 499 L CA 1.610 56.427 54.840 -0.038 0.000 0.745 499 L CB -0.668 41.367 42.059 -0.040 0.000 0.894 499 L HN -0.118 nan 8.230 nan 0.000 0.432 500 R N 0.068 120.551 120.500 -0.029 0.000 2.091 500 R HA -0.198 4.143 4.340 0.002 0.000 0.238 500 R C 2.221 178.504 176.300 -0.029 0.000 1.136 500 R CA 1.775 57.859 56.100 -0.026 0.000 0.959 500 R CB -0.240 30.049 30.300 -0.018 0.000 0.856 500 R HN 0.477 nan 8.270 nan 0.000 0.437 501 E N 0.176 120.358 120.200 -0.031 0.000 2.106 501 E HA -0.206 4.145 4.350 0.002 0.000 0.192 501 E C 1.838 178.414 176.600 -0.040 0.000 0.984 501 E CA 1.453 57.830 56.400 -0.039 0.000 0.806 501 E CB 0.004 29.683 29.700 -0.036 0.000 0.750 501 E HN 0.570 nan 8.360 nan 0.000 0.458 502 E N 0.703 120.885 120.200 -0.031 0.000 2.285 502 E HA -0.092 4.259 4.350 0.002 0.000 0.194 502 E C 2.003 178.605 176.600 0.004 0.000 0.997 502 E CA 0.549 56.938 56.400 -0.019 0.000 0.845 502 E CB -0.137 29.546 29.700 -0.028 0.000 0.782 502 E HN 0.284 nan 8.360 nan 0.000 0.491 503 I N 1.113 121.675 120.570 -0.013 0.000 2.333 503 I HA -0.180 3.991 4.170 0.002 0.000 0.246 503 I C 2.520 178.657 176.117 0.034 0.000 1.106 503 I CA 0.486 61.789 61.300 0.004 0.000 1.411 503 I CB -0.019 37.963 38.000 -0.030 0.000 1.082 503 I HN 0.070 nan 8.210 nan 0.000 0.420 504 V N 1.297 121.205 119.914 -0.010 0.000 2.358 504 V HA -0.233 3.888 4.120 0.002 0.000 0.246 504 V C 2.156 178.206 176.094 -0.072 0.000 1.047 504 V CA 1.998 64.274 62.300 -0.041 0.000 1.035 504 V CB -0.549 31.235 31.823 -0.065 0.000 0.658 504 V HN 0.431 nan 8.190 nan 0.000 0.452 505 N N -0.536 118.123 118.700 -0.067 0.000 2.166 505 N HA -0.182 4.559 4.740 0.002 0.000 0.186 505 N C 1.737 177.216 175.510 -0.051 0.000 1.019 505 N CA 2.048 55.039 53.050 -0.097 0.000 0.856 505 N CB -0.330 38.108 38.487 -0.082 0.000 0.993 505 N HN 0.634 nan 8.380 nan 0.000 0.426 506 F N 2.333 122.218 119.950 -0.107 0.000 2.149 506 F HA 0.013 4.540 4.527 0.001 0.000 0.294 506 F C 1.924 177.671 175.800 -0.087 0.000 1.095 506 F CA 0.976 58.922 58.000 -0.089 0.000 1.276 506 F CB -0.252 38.703 39.000 -0.076 0.000 1.023 506 F HN -0.075 nan 8.300 nan 0.000 0.480 507 N N -0.360 118.380 118.700 0.067 0.000 2.364 507 N HA -0.153 4.588 4.740 0.002 0.000 0.183 507 N C 1.166 176.606 175.510 -0.116 0.000 1.022 507 N CA 1.359 54.395 53.050 -0.023 0.000 0.883 507 N CB -0.756 37.746 38.487 0.025 0.000 0.965 507 N HN 0.286 nan 8.380 nan 0.000 0.438 508 C N 1.303 120.506 119.300 -0.161 0.000 2.881 508 C HA 0.268 4.729 4.460 0.002 0.000 0.290 508 C C 1.962 176.821 174.990 -0.219 0.000 1.362 508 C CA -0.780 58.112 59.018 -0.210 0.000 1.757 508 C CB -0.458 27.086 27.740 -0.327 0.000 2.265 508 C HN 0.387 nan 8.230 nan 0.000 0.600 509 R N 2.136 122.490 120.500 -0.245 0.000 2.152 509 R HA -0.088 4.253 4.340 0.002 0.000 0.232 509 R C 1.741 177.948 176.300 -0.156 0.000 1.117 509 R CA 2.058 58.022 56.100 -0.228 0.000 0.981 509 R CB -1.285 28.836 30.300 -0.298 0.000 0.870 509 R HN 0.467 nan 8.270 nan 0.000 0.451 510 K N 2.352 122.674 120.400 -0.131 0.000 2.103 510 K HA 0.168 4.489 4.320 0.002 0.000 0.204 510 K C 2.216 178.822 176.600 0.011 0.000 1.052 510 K CA 1.124 57.378 56.287 -0.055 0.000 0.945 510 K CB -0.755 31.720 32.500 -0.042 0.000 0.722 510 K HN 0.210 nan 8.250 nan 0.000 0.443 511 L N 0.917 122.148 121.223 0.014 0.000 2.056 511 L HA -0.066 4.275 4.340 0.002 0.000 0.207 511 L C 2.317 179.238 176.870 0.085 0.000 1.078 511 L CA 1.725 56.613 54.840 0.081 0.000 0.749 511 L CB -0.682 41.393 42.059 0.026 0.000 0.901 511 L HN 0.211 nan 8.230 nan 0.000 0.433 512 V N 0.916 120.812 119.914 -0.029 0.000 2.407 512 V HA -0.236 3.886 4.120 0.002 0.000 0.248 512 V C 3.036 179.177 176.094 0.079 0.000 1.055 512 V CA 1.496 63.780 62.300 -0.026 0.000 1.049 512 V CB -1.199 30.452 31.823 -0.287 0.000 0.662 512 V HN 0.578 nan 8.190 nan 0.000 0.455 513 A N 0.656 123.490 122.820 0.024 0.000 1.972 513 A HA -0.186 4.135 4.320 0.002 0.000 0.219 513 A C 2.482 180.113 177.584 0.078 0.000 1.169 513 A CA 2.176 54.235 52.037 0.037 0.000 0.635 513 A CB -0.552 18.449 19.000 0.001 0.000 0.810 513 A HN 0.692 nan 8.150 nan 0.000 0.446 514 S N -1.986 113.777 115.700 0.104 0.000 2.478 514 S HA 0.334 4.805 4.470 0.002 0.000 0.222 514 S C 1.079 175.768 174.600 0.148 0.000 1.008 514 S CA 0.684 58.956 58.200 0.120 0.000 0.928 514 S CB -0.824 62.458 63.200 0.137 0.000 0.781 514 S HN 0.897 nan 8.310 nan 0.000 0.518 515 M N 2.169 121.893 119.600 0.207 0.000 2.194 515 M HA 0.551 5.032 4.480 0.002 0.000 0.347 515 M C -1.629 174.768 176.300 0.161 0.000 1.439 515 M CA -1.897 53.540 55.300 0.228 0.000 1.131 515 M CB -0.491 nan 32.600 nan 0.000 1.733 515 M HN 0.148 nan 8.290 nan 0.000 0.467 516 P HA -0.021 nan 4.420 nan 0.000 0.221 516 P C 1.594 178.893 177.300 -0.000 0.000 1.150 516 P CA 0.474 63.601 63.100 0.045 0.000 0.800 516 P CB 0.141 31.849 31.700 0.014 0.000 0.787 517 L N -0.855 120.333 121.223 -0.058 0.000 2.043 517 L HA -0.121 4.220 4.340 0.002 0.000 0.212 517 L C 1.366 178.089 176.870 -0.245 0.000 1.075 517 L CA 1.972 56.676 54.840 -0.226 0.000 0.752 517 L CB -1.357 40.461 42.059 -0.401 0.000 0.891 517 L HN -0.133 nan 8.230 nan 0.000 0.432 518 F N -0.330 119.682 119.950 0.103 0.000 2.663 518 F HA 0.378 4.906 4.527 0.002 0.000 0.299 518 F C 1.967 177.791 175.800 0.040 0.000 1.143 518 F CA 0.116 58.166 58.000 0.083 0.000 1.387 518 F CB -1.593 37.434 39.000 0.044 0.000 1.019 518 F HN 0.138 nan 8.300 nan 0.000 0.523 519 A N 1.384 124.280 122.820 0.127 0.000 1.877 519 A HA -0.300 4.022 4.320 0.002 0.000 0.218 519 A C 1.790 179.420 177.584 0.076 0.000 1.301 519 A CA 2.416 54.501 52.037 0.079 0.000 0.699 519 A CB -1.400 nan 19.000 nan 0.000 0.844 519 A HN 0.476 nan 8.150 nan 0.000 0.464 520 N N -1.241 117.490 118.700 0.052 0.000 2.599 520 N HA 0.632 5.373 4.740 0.002 0.000 0.309 520 N C -0.247 175.285 175.510 0.037 0.000 1.743 520 N CA 0.687 53.761 53.050 0.041 0.000 0.918 520 N CB 0.184 nan 38.487 nan 0.000 1.339 520 N HN 1.028 nan 8.380 nan 0.000 0.493 521 A N -0.378 122.492 122.820 0.083 0.000 2.257 521 A HA 0.580 4.901 4.320 0.002 0.000 0.289 521 A C -0.026 177.613 177.584 0.091 0.000 1.095 521 A CA -0.338 51.746 52.037 0.078 0.000 0.836 521 A CB 0.375 19.491 19.000 0.194 0.000 1.111 521 A HN 0.440 nan 8.150 nan 0.000 0.497 522 D N 0.574 121.012 120.400 0.063 0.000 2.417 522 D HA 0.152 4.793 4.640 0.002 0.000 0.250 522 D C -1.319 175.028 176.300 0.078 0.000 1.166 522 D CA -1.639 52.401 54.000 0.067 0.000 0.881 522 D CB 0.987 41.829 40.800 0.071 0.000 1.164 522 D HN 0.147 nan 8.370 nan 0.000 0.467 523 P HA -0.137 nan 4.420 nan 0.000 0.219 523 P C 0.480 177.751 177.300 -0.048 0.000 1.146 523 P CA 1.148 64.236 63.100 -0.021 0.000 0.808 523 P CB 0.234 31.922 31.700 -0.019 0.000 0.779 524 N N -1.170 117.530 118.700 0.000 0.000 2.331 524 N HA -0.095 4.646 4.740 0.002 0.000 0.180 524 N C 1.612 177.045 175.510 -0.127 0.000 1.019 524 N CA 0.225 53.286 53.050 0.019 0.000 0.881 524 N CB -0.511 38.079 38.487 0.172 0.000 0.972 524 N HN 0.071 nan 8.380 nan 0.000 0.435 525 F N 1.914 121.562 119.950 -0.503 0.000 2.146 525 F HA -0.082 4.447 4.527 0.003 0.000 0.298 525 F C 1.910 177.544 175.800 -0.276 0.000 1.096 525 F CA 0.815 58.326 58.000 -0.816 0.000 1.275 525 F CB -0.359 38.172 39.000 -0.781 0.000 1.008 525 F HN -0.248 nan 8.300 nan 0.000 0.480 526 V N 0.203 119.942 119.914 -0.292 0.000 2.261 526 V HA -0.327 3.794 4.120 0.002 0.000 0.246 526 V C 2.389 178.193 176.094 -0.484 0.000 1.047 526 V CA 2.502 64.495 62.300 -0.511 0.000 1.015 526 V CB -1.336 30.157 31.823 -0.550 0.000 0.642 526 V HN 0.426 nan 8.190 nan 0.000 0.446 527 T N 0.494 114.861 114.554 -0.312 0.000 2.684 527 T HA -0.201 4.150 4.350 0.002 0.000 0.267 527 T C 2.053 176.635 174.700 -0.196 0.000 1.036 527 T CA 1.751 63.719 62.100 -0.221 0.000 1.148 527 T CB -0.516 68.278 68.868 -0.124 0.000 0.863 527 T HN 0.578 nan 8.240 nan 0.000 0.436 528 A N 1.397 124.107 122.820 -0.183 0.000 1.978 528 A HA -0.088 4.233 4.320 0.002 0.000 0.220 528 A C 2.316 179.789 177.584 -0.185 0.000 1.170 528 A CA 1.361 53.332 52.037 -0.110 0.000 0.636 528 A CB -0.512 18.503 19.000 0.026 0.000 0.810 528 A HN 0.316 nan 8.150 nan 0.000 0.448 529 M N -1.282 118.110 119.600 -0.348 0.000 2.098 529 M HA -0.015 4.466 4.480 0.002 0.000 0.262 529 M C 2.090 178.243 176.300 -0.245 0.000 1.072 529 M CA 1.127 56.235 55.300 -0.321 0.000 1.133 529 M CB -1.281 31.067 32.600 -0.420 0.000 1.344 529 M HN 0.330 nan 8.290 nan 0.000 0.414 530 L N 0.583 121.630 121.223 -0.293 0.000 2.013 530 L HA -0.205 4.136 4.340 0.002 0.000 0.212 530 L C 2.748 179.526 176.870 -0.155 0.000 1.073 530 L CA 2.405 57.085 54.840 -0.268 0.000 0.753 530 L CB -1.878 39.992 42.059 -0.316 0.000 0.890 530 L HN 0.496 nan 8.230 nan 0.000 0.432 531 T N -3.905 110.576 114.554 -0.122 0.000 2.977 531 T HA -0.136 4.215 4.350 0.002 0.000 0.271 531 T C 1.683 176.368 174.700 -0.026 0.000 1.105 531 T CA 1.568 63.631 62.100 -0.060 0.000 1.116 531 T CB -0.456 68.382 68.868 -0.049 0.000 0.878 531 T HN 0.360 nan 8.240 nan 0.000 0.509 532 K N 0.422 120.801 120.400 -0.034 0.000 2.358 532 K HA 0.581 4.903 4.320 0.002 0.000 0.197 532 K C 0.815 177.435 176.600 0.034 0.000 1.025 532 K CA -0.087 56.201 56.287 0.003 0.000 1.104 532 K CB -0.300 32.200 32.500 -0.000 0.000 0.855 532 K HN 0.555 nan 8.250 nan 0.000 0.531 533 L N 1.628 122.871 121.223 0.034 0.000 2.395 533 L HA 0.483 4.825 4.340 0.002 0.000 0.269 533 L C 0.612 177.613 176.870 0.218 0.000 1.133 533 L CA -0.693 54.220 54.840 0.121 0.000 0.812 533 L CB 1.537 43.644 42.059 0.079 0.000 1.125 533 L HN 0.345 nan 8.230 nan 0.000 0.452 534 K N 3.256 123.806 120.400 0.250 0.000 2.274 534 K HA 0.405 4.726 4.320 0.002 0.000 0.262 534 K C -1.040 175.720 176.600 0.267 0.000 0.961 534 K CA -0.613 55.814 56.287 0.233 0.000 0.833 534 K CB 1.396 33.976 32.500 0.134 0.000 1.102 534 K HN 0.413 nan 8.250 nan 0.000 0.436 535 F N 2.464 122.460 119.950 0.077 0.000 2.456 535 F HA 0.410 4.937 4.527 -0.000 0.000 0.358 535 F C 0.187 175.922 175.800 -0.107 0.000 1.095 535 F CA -0.057 57.833 58.000 -0.185 0.000 1.216 535 F CB 0.744 39.609 39.000 -0.225 0.000 1.125 535 F HN 0.704 nan 8.300 nan 0.000 0.549 536 E N 4.053 123.679 120.200 -0.955 0.000 2.356 536 E HA 0.511 4.862 4.350 0.002 0.000 0.275 536 E C -1.602 174.500 176.600 -0.831 0.000 0.904 536 E CA -1.118 54.862 56.400 -0.700 0.000 0.757 536 E CB 2.657 32.241 29.700 -0.192 0.000 1.232 536 E HN 0.339 nan 8.360 nan 0.000 0.442 537 V N 2.711 122.248 119.914 -0.629 0.000 2.448 537 V HA 0.470 4.592 4.120 0.002 0.000 0.295 537 V C -1.048 174.877 176.094 -0.282 0.000 1.025 537 V CA -0.600 61.495 62.300 -0.341 0.000 0.859 537 V CB 0.682 32.337 31.823 -0.281 0.000 0.988 537 V HN 0.515 nan 8.190 nan 0.000 0.431 538 F N 2.240 122.190 119.950 -0.001 0.000 2.522 538 F HA 0.587 5.117 4.527 0.004 0.000 0.324 538 F C 0.470 176.177 175.800 -0.155 0.000 1.077 538 F CA -0.559 57.419 58.000 -0.037 0.000 0.944 538 F CB 1.879 40.833 39.000 -0.076 0.000 1.175 538 F HN 0.386 nan 8.300 nan 0.000 0.468 539 Q N 2.550 122.306 119.800 -0.074 0.000 2.205 539 Q HA 0.382 4.723 4.340 0.002 0.000 0.249 539 Q C -2.475 173.331 176.000 -0.323 0.000 0.948 539 Q CA -2.156 53.355 55.803 -0.486 0.000 0.895 539 Q CB 1.219 29.742 28.738 -0.360 0.000 1.249 539 Q HN 0.213 nan 8.270 nan 0.000 0.458 540 P HA -0.065 nan 4.420 nan 0.000 0.261 540 P C 0.375 177.598 177.300 -0.129 0.000 1.183 540 P CA 1.241 64.212 63.100 -0.215 0.000 0.761 540 P CB 0.352 31.943 31.700 -0.182 0.000 0.785 541 G N 2.296 111.039 108.800 -0.096 0.000 2.234 541 G HA2 -0.195 3.766 3.960 0.002 0.000 0.235 541 G HA3 -0.195 3.766 3.960 0.002 0.000 0.235 541 G C 0.027 174.894 174.900 -0.055 0.000 0.997 541 G CA -0.335 44.724 45.100 -0.067 0.000 0.623 541 G HN 0.485 nan 8.290 nan 0.000 0.514 542 D N 0.273 120.646 120.400 -0.045 0.000 2.423 542 D HA 0.467 5.108 4.640 0.002 0.000 0.238 542 D C 0.767 177.029 176.300 -0.063 0.000 1.142 542 D CA 1.354 55.355 54.000 0.001 0.000 0.884 542 D CB -0.040 40.835 40.800 0.126 0.000 1.199 542 D HN 0.888 nan 8.370 nan 0.000 0.438 543 Y N 2.191 122.464 120.300 -0.045 0.000 2.594 543 Y HA 0.319 4.870 4.550 0.002 0.000 0.342 543 Y C 1.345 177.161 175.900 -0.140 0.000 1.010 543 Y CA -0.846 57.195 58.100 -0.097 0.000 1.270 543 Y CB -0.658 37.769 38.460 -0.055 0.000 1.125 543 Y HN 0.449 nan 8.280 nan 0.000 0.513 544 I N 2.150 122.521 120.570 -0.332 0.000 2.286 544 I HA -0.049 4.122 4.170 0.002 0.000 0.245 544 I C 0.381 176.333 176.117 -0.275 0.000 1.104 544 I CA 1.544 62.501 61.300 -0.572 0.000 1.397 544 I CB 0.187 37.625 38.000 -0.936 0.000 1.072 544 I HN 0.595 nan 8.210 nan 0.000 0.417 545 I N 0.141 120.608 120.570 -0.172 0.000 2.619 545 I HA 0.334 4.505 4.170 0.002 0.000 0.292 545 I C -0.547 175.540 176.117 -0.050 0.000 1.100 545 I CA -0.613 60.658 61.300 -0.047 0.000 1.043 545 I CB 2.337 40.353 38.000 0.026 0.000 1.239 545 I HN -0.052 nan 8.210 nan 0.000 0.420 546 R N 3.995 124.484 120.500 -0.018 0.000 2.343 546 R HA 0.314 4.655 4.340 0.002 0.000 0.320 546 R C -0.438 175.854 176.300 -0.014 0.000 0.956 546 R CA -0.772 55.314 56.100 -0.023 0.000 0.836 546 R CB 2.046 32.338 30.300 -0.014 0.000 1.151 546 R HN 0.569 nan 8.270 nan 0.000 0.450 547 E N 1.030 121.217 120.200 -0.022 0.000 2.442 547 E HA -0.024 4.327 4.350 0.002 0.000 0.262 547 E C 0.704 177.298 176.600 -0.010 0.000 1.004 547 E CA 1.324 57.714 56.400 -0.016 0.000 0.928 547 E CB 0.405 30.091 29.700 -0.023 0.000 0.937 547 E HN 0.807 nan 8.360 nan 0.000 0.446 548 G N 2.910 111.706 108.800 -0.006 0.000 2.205 548 G HA2 -0.308 3.653 3.960 0.002 0.000 0.261 548 G HA3 -0.308 3.653 3.960 0.002 0.000 0.261 548 G C 0.370 175.269 174.900 -0.001 0.000 0.980 548 G CA 0.647 45.744 45.100 -0.004 0.000 0.632 548 G HN 0.811 nan 8.290 nan 0.000 0.533 549 T N -0.913 113.642 114.554 0.002 0.000 2.902 549 T HA 0.705 5.056 4.350 0.002 0.000 0.280 549 T C 0.685 175.389 174.700 0.006 0.000 0.992 549 T CA -0.781 61.323 62.100 0.006 0.000 1.015 549 T CB 1.821 70.695 68.868 0.010 0.000 1.044 549 T HN 0.469 nan 8.240 nan 0.000 0.520 550 I N 1.723 122.297 120.570 0.007 0.000 2.471 550 I HA 0.339 4.510 4.170 0.002 0.000 0.286 550 I C 1.225 177.345 176.117 0.005 0.000 1.079 550 I CA -0.237 61.065 61.300 0.004 0.000 1.398 550 I CB 0.341 38.343 38.000 0.004 0.000 1.403 550 I HN 0.891 nan 8.210 nan 0.000 0.530 551 G N 3.876 112.674 108.800 -0.004 0.000 2.338 551 G HA2 0.501 4.462 3.960 0.002 0.000 0.298 551 G HA3 0.501 4.462 3.960 0.002 0.000 0.298 551 G C 0.273 175.154 174.900 -0.032 0.000 1.140 551 G CA -0.362 44.733 45.100 -0.010 0.000 0.860 551 G HN 0.734 nan 8.290 nan 0.000 0.470 552 K N 1.318 121.701 120.400 -0.029 0.000 2.469 552 K HA 0.430 4.751 4.320 0.002 0.000 0.204 552 K C 0.462 177.012 176.600 -0.083 0.000 1.047 552 K CA 0.454 56.715 56.287 -0.043 0.000 1.072 552 K CB -0.090 32.401 32.500 -0.013 0.000 0.863 552 K HN 0.941 nan 8.250 nan 0.000 0.530 553 K N -0.735 119.588 120.400 -0.130 0.000 2.639 553 K HA 0.572 4.893 4.320 0.002 0.000 0.279 553 K C -0.654 175.735 176.600 -0.352 0.000 0.976 553 K CA -0.856 55.286 56.287 -0.242 0.000 0.861 553 K CB 0.957 33.303 32.500 -0.257 0.000 1.436 553 K HN 0.210 nan 8.250 nan 0.000 0.400 554 M N -0.286 119.017 119.600 -0.495 0.000 2.852 554 M HA 0.643 5.124 4.480 0.002 0.000 0.301 554 M C -1.477 174.312 176.300 -0.851 0.000 1.229 554 M CA -0.838 54.135 55.300 -0.546 0.000 0.832 554 M CB 1.423 33.704 32.600 -0.532 0.000 1.726 554 M HN 0.585 nan 8.290 nan 0.000 0.497 555 Y N -0.421 119.416 120.300 -0.773 0.000 2.492 555 Y HA 0.668 5.219 4.550 0.001 0.000 0.346 555 Y C -1.545 173.922 175.900 -0.722 0.000 0.997 555 Y CA -0.708 56.977 58.100 -0.691 0.000 1.025 555 Y CB 1.982 39.879 38.460 -0.938 0.000 1.263 555 Y HN 0.530 nan 8.280 nan 0.000 0.454 556 F N 2.950 122.992 119.950 0.153 0.000 2.467 556 F HA 0.557 5.085 4.527 0.001 0.000 0.336 556 F C -0.216 175.787 175.800 0.338 0.000 1.123 556 F CA -0.877 57.288 58.000 0.274 0.000 0.964 556 F CB 1.199 40.372 39.000 0.288 0.000 1.136 556 F HN 0.203 nan 8.300 nan 0.000 0.447 557 I N 3.806 124.651 120.570 0.460 0.000 2.322 557 I HA 0.094 4.265 4.170 0.002 0.000 0.292 557 I C 1.085 177.441 176.117 0.399 0.000 1.060 557 I CA -0.067 61.469 61.300 0.394 0.000 1.309 557 I CB 1.256 39.441 38.000 0.309 0.000 1.415 557 I HN 0.733 nan 8.210 nan 0.000 0.492 558 Q N 5.615 125.678 119.800 0.437 0.000 2.165 558 Q HA -0.040 4.301 4.340 0.002 0.000 0.197 558 Q C -0.359 175.879 176.000 0.397 0.000 0.952 558 Q CA 1.409 57.475 55.803 0.438 0.000 0.848 558 Q CB 0.521 29.607 28.738 0.579 0.000 0.931 558 Q HN 0.733 nan 8.270 nan 0.000 0.470 559 H N -1.628 117.583 119.070 0.235 0.000 3.154 559 H HA 0.500 5.057 4.556 0.002 0.000 0.330 559 H C -0.802 174.629 175.328 0.171 0.000 1.033 559 H CA 0.556 56.713 56.048 0.180 0.000 1.393 559 H CB 1.208 31.067 29.762 0.162 0.000 1.951 559 H HN 0.438 nan 8.280 nan 0.000 0.466 560 G N 1.273 109.890 108.800 -0.306 0.000 2.359 560 G HA2 0.325 4.286 3.960 0.002 0.000 0.303 560 G HA3 0.325 4.286 3.960 0.002 0.000 0.303 560 G C -2.114 172.726 174.900 -0.101 0.000 1.293 560 G CA -0.284 44.698 45.100 -0.196 0.000 0.964 560 G HN 0.697 nan 8.290 nan 0.000 0.531 561 V N 0.140 120.007 119.914 -0.077 0.000 2.638 561 V HA 0.773 4.894 4.120 0.002 0.000 0.306 561 V C 0.351 176.381 176.094 -0.106 0.000 1.052 561 V CA -0.221 62.034 62.300 -0.076 0.000 0.885 561 V CB 1.404 33.185 31.823 -0.071 0.000 0.999 561 V HN 1.763 nan 8.190 nan 0.000 0.424 562 V N 1.398 121.220 119.914 -0.153 0.000 2.864 562 V HA 0.815 4.936 4.120 0.002 0.000 0.314 562 V C -0.180 175.761 176.094 -0.256 0.000 1.073 562 V CA -0.538 61.609 62.300 -0.255 0.000 0.956 562 V CB 2.205 33.758 31.823 -0.450 0.000 1.023 562 V HN 0.725 nan 8.190 nan 0.000 0.435 563 S N 2.305 117.851 115.700 -0.256 0.000 2.438 563 S HA 0.574 5.045 4.470 0.002 0.000 0.316 563 S C -0.301 174.149 174.600 -0.250 0.000 1.084 563 S CA -0.470 57.605 58.200 -0.209 0.000 1.107 563 S CB 1.209 64.318 63.200 -0.152 0.000 0.981 563 S HN 0.738 nan 8.310 nan 0.000 0.466 564 V N 4.101 123.875 119.914 -0.235 0.000 2.389 564 V HA 0.575 4.696 4.120 0.002 0.000 0.264 564 V C 0.309 176.318 176.094 -0.141 0.000 1.049 564 V CA -0.322 61.846 62.300 -0.220 0.000 0.932 564 V CB 0.326 32.030 31.823 -0.199 0.000 1.011 564 V HN 0.768 nan 8.190 nan 0.000 0.475 565 L N 3.816 124.963 121.223 -0.126 0.000 2.356 565 L HA 1.115 5.456 4.340 0.002 0.000 0.277 565 L C 0.127 176.956 176.870 -0.069 0.000 0.996 565 L CA 0.221 55.008 54.840 -0.089 0.000 0.822 565 L CB 0.810 42.817 42.059 -0.087 0.000 1.256 565 L HN 0.925 nan 8.230 nan 0.000 0.413 571 E N 2.187 122.359 120.200 -0.048 0.000 2.366 571 E HA 0.309 4.660 4.350 0.002 0.000 0.266 571 E C -0.151 176.411 176.600 -0.063 0.000 1.015 571 E CA -0.145 56.218 56.400 -0.061 0.000 0.906 571 E CB 0.431 30.095 29.700 -0.060 0.000 0.979 571 E HN 0.567 nan 8.360 nan 0.000 0.443 572 M N 4.370 123.923 119.600 -0.078 0.000 2.598 572 M HA 0.373 4.854 4.480 0.002 0.000 0.317 572 M C -1.117 175.123 176.300 -0.100 0.000 1.201 572 M CA -0.628 54.624 55.300 -0.079 0.000 0.971 572 M CB 1.311 33.864 32.600 -0.078 0.000 1.657 572 M HN 0.324 nan 8.290 nan 0.000 0.470 573 K N 3.439 123.785 120.400 -0.089 0.000 2.443 573 K HA 0.646 4.967 4.320 0.002 0.000 0.252 573 K C -2.079 174.468 176.600 -0.088 0.000 0.933 573 K CA -0.554 55.674 56.287 -0.098 0.000 0.792 573 K CB 1.643 34.099 32.500 -0.074 0.000 1.185 573 K HN 0.718 nan 8.250 nan 0.000 0.425 574 L N 2.299 123.458 121.223 -0.107 0.000 2.381 574 L HA 0.700 5.041 4.340 0.002 0.000 0.268 574 L C 0.105 176.955 176.870 -0.033 0.000 0.997 574 L CA -0.384 54.417 54.840 -0.065 0.000 0.818 574 L CB 1.931 43.951 42.059 -0.065 0.000 1.310 574 L HN 0.905 nan 8.230 nan 0.000 0.416 575 S N 0.146 115.851 115.700 0.009 0.000 2.911 575 S HA 0.588 5.059 4.470 0.002 0.000 0.319 575 S C -0.878 173.774 174.600 0.086 0.000 1.154 575 S CA -0.846 57.372 58.200 0.029 0.000 0.857 575 S CB 0.532 63.736 63.200 0.007 0.000 1.279 575 S HN 0.571 nan 8.310 nan 0.000 0.593 576 D N 0.813 121.274 120.400 0.102 0.000 2.703 576 D HA 0.361 5.002 4.640 0.002 0.000 0.225 576 D C 1.354 177.746 176.300 0.153 0.000 1.119 576 D CA 2.370 56.467 54.000 0.162 0.000 0.845 576 D CB -0.141 40.767 40.800 0.181 0.000 1.182 576 D HN 1.423 nan 8.370 nan 0.000 0.493 577 G N 1.250 110.170 108.800 0.199 0.000 2.336 577 G HA2 -0.285 3.676 3.960 0.002 0.000 0.233 577 G HA3 -0.285 3.676 3.960 0.002 0.000 0.233 577 G C 0.588 175.596 174.900 0.181 0.000 1.053 577 G CA 0.393 45.604 45.100 0.185 0.000 0.625 577 G HN 0.618 nan 8.290 nan 0.000 0.511 578 S N 0.552 116.333 115.700 0.135 0.000 2.632 578 S HA 0.706 5.177 4.470 0.002 0.000 0.271 578 S C -0.241 174.458 174.600 0.165 0.000 1.260 578 S CA 0.157 58.382 58.200 0.042 0.000 1.010 578 S CB 0.876 64.071 63.200 -0.008 0.000 0.965 578 S HN 1.001 nan 8.310 nan 0.000 0.534 579 Y N -0.222 120.149 120.300 0.119 0.000 2.602 579 Y HA 0.875 5.426 4.550 0.002 0.000 0.342 579 Y C -0.793 175.138 175.900 0.052 0.000 1.029 579 Y CA -2.097 55.966 58.100 -0.062 0.000 1.080 579 Y CB 0.666 38.886 38.460 -0.400 0.000 1.284 579 Y HN 0.643 nan 8.280 nan 0.000 0.485 580 F N -2.189 117.834 119.950 0.122 0.000 2.686 580 F HA 0.752 5.280 4.527 0.002 0.000 0.311 580 F C 0.347 176.182 175.800 0.057 0.000 1.128 580 F CA -1.279 56.766 58.000 0.074 0.000 0.946 580 F CB 1.679 40.676 39.000 -0.006 0.000 1.336 580 F HN 1.073 nan 8.300 nan 0.000 0.457 581 G N 0.879 109.812 108.800 0.222 0.000 2.132 581 G HA2 -0.254 3.707 3.960 0.002 0.000 0.234 581 G HA3 -0.254 3.707 3.960 0.002 0.000 0.234 581 G C 0.602 175.445 174.900 -0.096 0.000 0.989 581 G CA 0.396 45.545 45.100 0.083 0.000 0.676 581 G HN 1.139 nan 8.290 nan 0.000 0.522 582 E N 0.499 120.656 120.200 -0.071 0.000 2.318 582 E HA 0.074 4.426 4.350 0.002 0.000 0.193 582 E C 2.420 178.928 176.600 -0.153 0.000 0.998 582 E CA 0.608 56.875 56.400 -0.220 0.000 0.859 582 E CB -0.305 29.363 29.700 -0.054 0.000 0.812 582 E HN 0.570 nan 8.360 nan 0.000 0.492 583 I N 2.259 122.814 120.570 -0.025 0.000 2.053 583 I HA -0.383 3.788 4.170 0.002 0.000 0.236 583 I C 3.046 179.137 176.117 -0.043 0.000 1.038 583 I CA 2.067 63.365 61.300 -0.003 0.000 1.304 583 I CB -0.969 37.045 38.000 0.025 0.000 1.023 583 I HN 0.317 nan 8.210 nan 0.000 0.395 584 C N 0.929 120.197 119.300 -0.052 0.000 2.403 584 C HA -0.115 4.346 4.460 0.002 0.000 0.282 584 C C 2.546 177.478 174.990 -0.097 0.000 1.297 584 C CA 0.139 59.123 59.018 -0.055 0.000 1.785 584 C CB -1.510 26.205 27.740 -0.041 0.000 1.963 584 C HN 0.459 nan 8.230 nan 0.000 0.507 585 L N 0.594 121.697 121.223 -0.200 0.000 2.141 585 L HA 0.052 4.394 4.340 0.002 0.000 0.209 585 L C 2.701 179.482 176.870 -0.148 0.000 1.094 585 L CA 1.597 56.255 54.840 -0.303 0.000 0.763 585 L CB -0.661 40.933 42.059 -0.775 0.000 0.908 585 L HN 0.395 nan 8.230 nan 0.000 0.437 586 L N -1.680 119.494 121.223 -0.082 0.000 2.168 586 L HA -0.061 4.280 4.340 0.002 0.000 0.203 586 L C 2.425 179.320 176.870 0.041 0.000 1.078 586 L CA 1.411 56.281 54.840 0.051 0.000 0.780 586 L CB -0.819 41.291 42.059 0.087 0.000 0.939 586 L HN 0.371 nan 8.230 nan 0.000 0.451 587 T N -3.222 111.341 114.554 0.015 0.000 3.035 587 T HA 0.091 4.442 4.350 0.002 0.000 0.259 587 T C 1.520 176.225 174.700 0.009 0.000 1.078 587 T CA 0.844 62.955 62.100 0.017 0.000 1.132 587 T CB 0.136 69.013 68.868 0.014 0.000 0.900 587 T HN 0.314 nan 8.240 nan 0.000 0.480 588 R N -0.052 120.444 120.500 -0.005 0.000 3.963 588 R HA -0.056 4.285 4.340 0.002 0.000 0.394 588 R C 0.901 177.198 176.300 -0.005 0.000 1.131 588 R CA 1.754 57.850 56.100 -0.007 0.000 1.059 588 R CB -2.784 27.519 30.300 0.006 0.000 1.614 588 R HN 1.177 nan 8.270 nan 0.000 0.546 589 G N -0.681 108.116 108.800 -0.005 0.000 2.582 589 G HA2 0.567 4.528 3.960 0.002 0.000 0.232 589 G HA3 0.567 4.528 3.960 0.002 0.000 0.232 589 G C 0.223 175.119 174.900 -0.006 0.000 1.458 589 G CA -0.176 44.922 45.100 -0.003 0.000 1.062 589 G HN 0.650 nan 8.290 nan 0.000 0.566 590 R N -0.652 119.846 120.500 -0.003 0.000 2.674 590 R HA 0.358 4.699 4.340 0.002 0.000 0.266 590 R C -0.089 176.210 176.300 -0.001 0.000 1.016 590 R CA -0.916 55.183 56.100 -0.002 0.000 1.062 590 R CB 0.847 31.146 30.300 -0.001 0.000 1.142 590 R HN 0.236 nan 8.270 nan 0.000 0.517 591 R N 1.328 121.829 120.500 0.001 0.000 2.486 591 R HA -0.062 4.279 4.340 0.002 0.000 0.303 591 R C 0.954 177.255 176.300 0.002 0.000 0.958 591 R CA 0.478 56.581 56.100 0.006 0.000 1.077 591 R CB -0.033 30.274 30.300 0.011 0.000 0.921 591 R HN 0.845 nan 8.270 nan 0.000 0.406 592 T N -0.936 113.622 114.554 0.005 0.000 3.085 592 T HA 0.275 4.626 4.350 0.002 0.000 0.263 592 T C 0.745 175.440 174.700 -0.008 0.000 1.127 592 T CA 0.544 62.645 62.100 0.001 0.000 1.103 592 T CB 0.278 69.150 68.868 0.006 0.000 0.921 592 T HN 0.634 nan 8.240 nan 0.000 0.510 593 A N 0.103 122.917 122.820 -0.011 0.000 2.564 593 A HA 0.680 5.001 4.320 0.002 0.000 0.291 593 A C -0.960 176.598 177.584 -0.043 0.000 1.102 593 A CA -0.896 51.122 52.037 -0.032 0.000 0.660 593 A CB 0.926 19.899 19.000 -0.045 0.000 1.283 593 A HN 0.158 nan 8.150 nan 0.000 0.430 594 S N -0.193 115.466 115.700 -0.070 0.000 2.462 594 S HA 0.578 5.049 4.470 0.002 0.000 0.294 594 S C -0.702 173.806 174.600 -0.154 0.000 1.144 594 S CA -0.433 57.712 58.200 -0.091 0.000 1.088 594 S CB 1.362 64.513 63.200 -0.081 0.000 1.009 594 S HN 0.828 nan 8.310 nan 0.000 0.484 595 V N 4.231 124.023 119.914 -0.203 0.000 2.304 595 V HA 0.409 4.530 4.120 0.002 0.000 0.278 595 V C 0.257 176.153 176.094 -0.331 0.000 1.018 595 V CA -0.651 61.434 62.300 -0.358 0.000 0.814 595 V CB 0.725 32.183 31.823 -0.609 0.000 1.021 595 V HN 0.729 nan 8.190 nan 0.000 0.440 596 R N 3.605 123.941 120.500 -0.273 0.000 2.312 596 R HA 0.706 5.047 4.340 0.002 0.000 0.311 596 R C 0.185 176.344 176.300 -0.235 0.000 1.004 596 R CA -0.386 55.584 56.100 -0.217 0.000 0.902 596 R CB 1.327 31.536 30.300 -0.152 0.000 1.073 596 R HN 0.752 nan 8.270 nan 0.000 0.457 597 A N 3.108 125.802 122.820 -0.210 0.000 2.451 597 A HA 0.242 4.563 4.320 0.002 0.000 0.266 597 A C 0.794 178.297 177.584 -0.135 0.000 1.119 597 A CA 0.451 52.381 52.037 -0.178 0.000 0.786 597 A CB 0.177 19.100 19.000 -0.128 0.000 1.061 597 A HN 1.020 nan 8.150 nan 0.000 0.503 598 D N 1.687 122.012 120.400 -0.124 0.000 2.214 598 D HA 0.232 4.873 4.640 0.002 0.000 0.217 598 D C 1.213 177.469 176.300 -0.074 0.000 0.973 598 D CA 1.631 55.575 54.000 -0.094 0.000 0.880 598 D CB -0.380 40.367 40.800 -0.087 0.000 1.031 598 D HN 0.896 nan 8.370 nan 0.000 0.468 599 T N -4.344 110.174 114.554 -0.060 0.000 2.905 599 T HA 0.485 4.836 4.350 0.002 0.000 0.283 599 T C -0.306 174.386 174.700 -0.014 0.000 1.031 599 T CA -0.775 61.315 62.100 -0.018 0.000 1.002 599 T CB 0.918 69.794 68.868 0.014 0.000 1.200 599 T HN 0.238 nan 8.240 nan 0.000 0.560 600 Y N -0.008 120.291 120.300 -0.002 0.000 2.805 600 Y HA 0.266 4.817 4.550 0.001 0.000 0.331 600 Y C 0.569 176.494 175.900 0.041 0.000 1.241 600 Y CA 0.096 58.202 58.100 0.009 0.000 1.546 600 Y CB -0.069 38.394 38.460 0.005 0.000 1.248 600 Y HN 0.678 nan 8.280 nan 0.000 0.559 601 C N 5.593 125.011 119.300 0.197 0.000 2.319 601 C HA 0.477 4.938 4.460 0.002 0.000 0.323 601 C C -0.037 175.080 174.990 0.212 0.000 1.277 601 C CA -1.321 57.805 59.018 0.180 0.000 1.517 601 C CB 0.513 28.334 27.740 0.135 0.000 2.206 601 C HN 0.723 nan 8.230 nan 0.000 0.486 602 R N 3.296 123.927 120.500 0.219 0.000 2.215 602 R HA 0.677 5.018 4.340 0.002 0.000 0.337 602 R C -0.863 175.536 176.300 0.164 0.000 1.010 602 R CA -0.076 56.125 56.100 0.170 0.000 0.871 602 R CB 0.533 31.047 30.300 0.356 0.000 1.134 602 R HN 0.647 nan 8.270 nan 0.000 0.477 603 L N 2.296 123.528 121.223 0.014 0.000 2.301 603 L HA 0.569 4.910 4.340 0.002 0.000 0.264 603 L C -0.879 175.992 176.870 0.003 0.000 1.016 603 L CA -1.270 53.674 54.840 0.174 0.000 0.821 603 L CB 1.418 43.681 42.059 0.339 0.000 1.346 603 L HN 0.422 nan 8.230 nan 0.000 0.429 604 Y N 0.040 120.551 120.300 0.351 0.000 2.326 604 Y HA 0.336 4.887 4.550 0.001 0.000 0.331 604 Y C 0.347 176.422 175.900 0.291 0.000 0.962 604 Y CA -0.647 57.643 58.100 0.317 0.000 1.167 604 Y CB 2.139 40.783 38.460 0.307 0.000 1.148 604 Y HN 0.544 nan 8.280 nan 0.000 0.463 605 S N 3.240 119.083 115.700 0.238 0.000 2.646 605 S HA 0.773 5.244 4.470 0.002 0.000 0.276 605 S C -1.166 173.456 174.600 0.037 0.000 1.222 605 S CA -0.676 57.467 58.200 -0.095 0.000 1.014 605 S CB 1.854 64.826 63.200 -0.381 0.000 0.991 605 S HN 0.560 nan 8.310 nan 0.000 0.533 606 L N 2.219 123.403 121.223 -0.065 0.000 2.441 606 L HA 0.532 4.873 4.340 0.002 0.000 0.270 606 L C 0.026 176.860 176.870 -0.061 0.000 0.973 606 L CA -0.130 54.737 54.840 0.046 0.000 0.842 606 L CB 1.822 44.033 42.059 0.253 0.000 1.239 606 L HN 1.030 nan 8.230 nan 0.000 0.406 607 S N 3.016 118.702 115.700 -0.023 0.000 2.584 607 S HA 0.163 4.635 4.470 0.002 0.000 0.270 607 S C 1.234 175.833 174.600 -0.001 0.000 1.346 607 S CA 0.094 58.274 58.200 -0.033 0.000 1.018 607 S CB 1.342 64.542 63.200 -0.001 0.000 0.899 607 S HN 0.776 nan 8.310 nan 0.000 0.542 608 V N 1.049 120.948 119.914 -0.025 0.000 2.343 608 V HA -0.162 3.959 4.120 0.002 0.000 0.247 608 V C 1.835 177.985 176.094 0.093 0.000 1.051 608 V CA 2.505 64.810 62.300 0.008 0.000 1.036 608 V CB -1.052 30.755 31.823 -0.027 0.000 0.654 608 V HN 0.937 nan 8.190 nan 0.000 0.451 609 D N 0.496 120.929 120.400 0.056 0.000 2.087 609 D HA -0.156 4.485 4.640 0.002 0.000 0.192 609 D C 2.028 178.367 176.300 0.065 0.000 0.993 609 D CA 1.758 55.791 54.000 0.054 0.000 0.828 609 D CB -0.520 40.300 40.800 0.034 0.000 0.968 609 D HN 0.463 nan 8.370 nan 0.000 0.448 610 N N 0.042 118.781 118.700 0.066 0.000 2.166 610 N HA -0.145 4.596 4.740 0.002 0.000 0.186 610 N C 1.689 177.246 175.510 0.079 0.000 1.019 610 N CA 0.313 53.400 53.050 0.061 0.000 0.856 610 N CB -0.554 37.966 38.487 0.054 0.000 0.993 610 N HN 0.201 nan 8.380 nan 0.000 0.426 611 F N 2.310 122.230 119.950 -0.051 0.000 2.069 611 F HA -0.130 4.397 4.527 0.001 0.000 0.298 611 F C 1.925 177.687 175.800 -0.064 0.000 1.113 611 F CA 1.379 59.322 58.000 -0.094 0.000 1.214 611 F CB -0.308 38.595 39.000 -0.162 0.000 0.978 611 F HN -0.019 nan 8.300 nan 0.000 0.474 612 N N 0.518 119.246 118.700 0.046 0.000 2.188 612 N HA -0.203 4.538 4.740 0.002 0.000 0.184 612 N C 1.909 177.385 175.510 -0.057 0.000 1.018 612 N CA 1.418 54.444 53.050 -0.040 0.000 0.858 612 N CB -0.566 37.958 38.487 0.061 0.000 0.989 612 N HN 0.584 nan 8.380 nan 0.000 0.426 613 E N 0.774 120.964 120.200 -0.017 0.000 2.106 613 E HA -0.093 4.258 4.350 0.002 0.000 0.192 613 E C 1.622 178.223 176.600 0.001 0.000 0.984 613 E CA 0.760 57.157 56.400 -0.005 0.000 0.806 613 E CB 0.239 29.946 29.700 0.012 0.000 0.750 613 E HN 0.014 nan 8.360 nan 0.000 0.458 614 V N 1.274 121.183 119.914 -0.007 0.000 2.548 614 V HA -0.206 3.915 4.120 0.002 0.000 0.249 614 V C 2.323 178.489 176.094 0.120 0.000 1.055 614 V CA 1.174 63.517 62.300 0.073 0.000 1.065 614 V CB -0.316 31.522 31.823 0.024 0.000 0.681 614 V HN 0.344 nan 8.190 nan 0.000 0.462 615 L N 0.549 121.737 121.223 -0.058 0.000 2.313 615 L HA -0.100 4.241 4.340 0.002 0.000 0.214 615 L C 2.572 179.431 176.870 -0.018 0.000 1.119 615 L CA 1.359 56.165 54.840 -0.056 0.000 0.809 615 L CB -0.505 41.394 42.059 -0.266 0.000 0.933 615 L HN 0.555 nan 8.230 nan 0.000 0.449 616 E N 0.307 120.490 120.200 -0.029 0.000 2.285 616 E HA -0.240 4.111 4.350 0.002 0.000 0.194 616 E C 1.887 178.451 176.600 -0.059 0.000 0.997 616 E CA 0.929 57.309 56.400 -0.034 0.000 0.845 616 E CB -0.020 29.663 29.700 -0.029 0.000 0.782 616 E HN 0.504 nan 8.360 nan 0.000 0.491 617 E N -0.333 119.831 120.200 -0.060 0.000 2.216 617 E HA -0.019 4.332 4.350 0.002 0.000 0.192 617 E C -0.322 175.989 176.600 -0.481 0.000 0.973 617 E CA 0.302 56.564 56.400 -0.231 0.000 0.851 617 E CB 0.350 29.940 29.700 -0.183 0.000 0.804 617 E HN 0.348 nan 8.360 nan 0.000 0.477 618 Y N -0.510 119.827 120.300 0.061 0.000 2.584 618 Y HA 0.287 4.838 4.550 0.001 0.000 0.358 618 Y C -2.148 173.752 175.900 0.000 0.000 1.028 618 Y CA -2.133 55.999 58.100 0.053 0.000 1.148 618 Y CB 1.272 39.830 38.460 0.164 0.000 1.126 618 Y HN 0.098 nan 8.280 nan 0.000 0.658 619 P HA -0.207 nan 4.420 nan 0.000 0.215 619 P C 1.661 178.976 177.300 0.025 0.000 1.157 619 P CA 1.712 64.825 63.100 0.022 0.000 0.874 619 P CB 0.276 31.974 31.700 -0.004 0.000 0.790 620 M N -2.290 117.319 119.600 0.015 0.000 2.460 620 M HA 0.009 4.490 4.480 0.002 0.000 0.263 620 M C 1.552 177.832 176.300 -0.034 0.000 1.071 620 M CA 1.157 56.454 55.300 -0.005 0.000 1.096 620 M CB -1.248 31.344 32.600 -0.013 0.000 1.408 620 M HN 0.015 nan 8.290 nan 0.000 0.463 621 M N -0.946 118.618 119.600 -0.062 0.000 2.659 621 M HA -0.034 4.447 4.480 0.002 0.000 0.243 621 M C 1.872 178.202 176.300 0.049 0.000 1.111 621 M CA 0.692 55.890 55.300 -0.170 0.000 1.070 621 M CB -1.068 31.233 32.600 -0.499 0.000 1.525 621 M HN 0.302 nan 8.290 nan 0.000 0.517 622 R N 0.266 120.832 120.500 0.110 0.000 2.148 622 R HA -0.073 4.268 4.340 0.002 0.000 0.223 622 R C 2.221 178.652 176.300 0.220 0.000 1.088 622 R CA 0.870 57.101 56.100 0.218 0.000 0.985 622 R CB 0.026 30.389 30.300 0.106 0.000 0.880 622 R HN 0.254 nan 8.270 nan 0.000 0.451 623 R N 0.047 120.608 120.500 0.101 0.000 2.096 623 R HA -0.098 4.243 4.340 0.002 0.000 0.235 623 R C 2.055 178.396 176.300 0.067 0.000 1.127 623 R CA 1.379 57.524 56.100 0.075 0.000 0.968 623 R CB -0.228 30.088 30.300 0.026 0.000 0.861 623 R HN 0.263 nan 8.270 nan 0.000 0.440 624 A N 0.501 123.315 122.820 -0.009 0.000 1.892 624 A HA -0.196 4.125 4.320 0.002 0.000 0.218 624 A C 1.922 179.496 177.584 -0.016 0.000 1.188 624 A CA 1.521 53.500 52.037 -0.097 0.000 0.631 624 A CB -0.787 18.040 19.000 -0.288 0.000 0.822 624 A HN 0.357 nan 8.150 nan 0.000 0.447 625 F N 0.079 120.129 119.950 0.167 0.000 2.186 625 F HA -0.092 4.436 4.527 0.002 0.000 0.299 625 F C 2.416 178.333 175.800 0.194 0.000 1.090 625 F CA 1.601 59.742 58.000 0.236 0.000 1.307 625 F CB -0.510 38.640 39.000 0.250 0.000 1.019 625 F HN 0.293 nan 8.300 nan 0.000 0.489 626 E N -0.405 119.987 120.200 0.319 0.000 2.153 626 E HA -0.161 4.190 4.350 0.002 0.000 0.194 626 E C 2.084 178.769 176.600 0.141 0.000 0.988 626 E CA 1.700 58.221 56.400 0.201 0.000 0.811 626 E CB -0.340 29.451 29.700 0.152 0.000 0.746 626 E HN 0.339 nan 8.360 nan 0.000 0.466 627 T N 0.954 115.579 114.554 0.117 0.000 2.737 627 T HA -0.135 4.216 4.350 0.002 0.000 0.265 627 T C 2.203 176.944 174.700 0.068 0.000 1.038 627 T CA 1.447 63.589 62.100 0.071 0.000 1.144 627 T CB -0.289 68.603 68.868 0.039 0.000 0.866 627 T HN 0.222 nan 8.240 nan 0.000 0.434 628 V N -0.274 119.697 119.914 0.094 0.000 2.828 628 V HA 0.282 4.403 4.120 0.002 0.000 0.260 628 V C 0.869 177.007 176.094 0.073 0.000 1.101 628 V CA 0.826 63.161 62.300 0.059 0.000 1.123 628 V CB -1.383 30.466 31.823 0.044 0.000 0.704 628 V HN 0.504 nan 8.190 nan 0.000 0.493 629 A N 0.000 122.882 122.820 0.103 0.000 2.254 629 A HA 0.000 4.321 4.320 0.002 0.000 0.244 629 A CA 0.000 52.087 52.037 0.084 0.000 0.836 629 A CB 0.000 19.001 19.000 0.002 0.000 0.831 629 A HN 0.000 nan 8.150 nan 0.000 0.486