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 2xre_1_A DATA FIRST_RESID 418 DATA SEQUENCE DEFPEITEEM EKEIKNVFRN GNQDEVLSEA FRLTITRKDI QTLNHLNWLN DATA SEQUENCE DEIINFYMNM LMERSKEKGL PSVHAFNTFF FTKLKTAGYQ AVKRWTKKVD DATA SEQUENCE VFSVDILLVP IHLGVHWCLA VVDFRKKNIT YYDSMGGINN EACRILLQYL DATA SEQUENCE KQESIDKKRK EFDTNGWQLF SKKSQEIPQQ MNGSDCGMFA CKYADCITKD DATA SEQUENCE RPINFTQQHM PYFRKRMVWE ILHRKLL 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 418 D HA 0.000 nan 4.640 nan 0.000 0.175 418 D C 0.000 176.048 176.300 -0.420 0.000 2.045 418 D CA 0.000 53.794 54.000 -0.344 0.000 0.868 418 D CB 0.000 40.742 40.800 -0.097 0.000 0.688 419 E N -0.630 119.397 120.200 -0.288 0.000 2.468 419 E HA -0.152 4.188 4.350 -0.017 0.000 0.264 419 E C -1.173 175.271 176.600 -0.260 0.000 1.069 419 E CA 0.167 56.441 56.400 -0.210 0.000 0.768 419 E CB -1.565 28.037 29.700 -0.163 0.000 1.332 419 E HN 0.286 nan 8.360 nan 0.000 0.398 420 F N 0.479 120.349 119.950 -0.133 0.000 2.578 420 F HA 0.217 4.733 4.527 -0.017 0.000 0.376 420 F C -0.947 174.831 175.800 -0.036 0.000 1.085 420 F CA -1.302 56.642 58.000 -0.093 0.000 1.260 420 F CB -0.187 38.632 39.000 -0.302 0.000 1.095 420 F HN -0.033 nan 8.300 nan 0.000 0.573 421 P HA 0.130 nan 4.420 nan 0.000 0.263 421 P C -0.146 177.240 177.300 0.145 0.000 1.175 421 P CA 0.268 63.439 63.100 0.119 0.000 0.761 421 P CB 0.201 31.953 31.700 0.087 0.000 0.794 422 E N 2.730 122.954 120.200 0.038 0.000 2.318 422 E HA 0.367 4.707 4.350 -0.017 0.000 0.265 422 E C -0.083 176.487 176.600 -0.051 0.000 1.069 422 E CA -0.658 55.761 56.400 0.030 0.000 0.893 422 E CB 0.458 30.148 29.700 -0.016 0.000 1.076 422 E HN 0.520 nan 8.360 nan 0.000 0.414 423 I N 2.873 123.423 120.570 -0.033 0.000 2.307 423 I HA 0.208 4.367 4.170 -0.017 0.000 0.287 423 I C 1.005 177.053 176.117 -0.115 0.000 1.054 423 I CA -0.682 60.526 61.300 -0.152 0.000 1.218 423 I CB 1.050 38.984 38.000 -0.110 0.000 1.398 423 I HN 0.751 nan 8.210 nan 0.000 0.475 424 T N 0.900 115.363 114.554 -0.150 0.000 2.795 424 T HA 0.049 4.389 4.350 -0.017 0.000 0.314 424 T C 1.093 175.761 174.700 -0.053 0.000 1.069 424 T CA -0.194 61.855 62.100 -0.086 0.000 1.071 424 T CB 1.051 69.869 68.868 -0.083 0.000 0.988 424 T HN 0.609 nan 8.240 nan 0.000 0.543 425 E N 0.870 121.056 120.200 -0.024 0.000 2.086 425 E HA -0.221 4.119 4.350 -0.017 0.000 0.200 425 E C 2.161 178.767 176.600 0.010 0.000 1.012 425 E CA 1.954 58.352 56.400 -0.003 0.000 0.812 425 E CB -0.128 29.573 29.700 0.002 0.000 0.743 425 E HN 0.797 nan 8.360 nan 0.000 0.453 426 E N 0.185 120.392 120.200 0.012 0.000 2.110 426 E HA -0.160 4.180 4.350 -0.017 0.000 0.193 426 E C 1.957 178.605 176.600 0.081 0.000 0.988 426 E CA 1.117 57.542 56.400 0.042 0.000 0.804 426 E CB -0.074 29.653 29.700 0.044 0.000 0.745 426 E HN 0.274 nan 8.360 nan 0.000 0.458 427 M N -0.009 119.619 119.600 0.047 0.000 2.159 427 M HA -0.166 4.304 4.480 -0.017 0.000 0.263 427 M C 2.136 178.506 176.300 0.118 0.000 1.063 427 M CA 1.295 56.650 55.300 0.091 0.000 1.110 427 M CB -0.072 32.341 32.600 -0.310 0.000 1.374 427 M HN -0.018 nan 8.290 nan 0.000 0.411 428 E N 0.747 120.969 120.200 0.036 0.000 2.110 428 E HA -0.157 4.183 4.350 -0.017 0.000 0.193 428 E C 1.777 178.409 176.600 0.053 0.000 0.988 428 E CA 1.349 57.773 56.400 0.039 0.000 0.804 428 E CB 0.094 29.807 29.700 0.023 0.000 0.745 428 E HN 0.337 nan 8.360 nan 0.000 0.458 429 K N 0.098 120.532 120.400 0.057 0.000 2.057 429 K HA -0.151 4.158 4.320 -0.017 0.000 0.207 429 K C 2.131 178.757 176.600 0.044 0.000 1.049 429 K CA 1.440 57.755 56.287 0.047 0.000 0.931 429 K CB -0.090 32.437 32.500 0.045 0.000 0.714 429 K HN 0.207 nan 8.250 nan 0.000 0.440 430 E N 0.852 121.101 120.200 0.082 0.000 2.058 430 E HA -0.188 4.151 4.350 -0.017 0.000 0.194 430 E C 2.080 178.669 176.600 -0.020 0.000 0.997 430 E CA 1.155 57.592 56.400 0.061 0.000 0.801 430 E CB -0.162 29.641 29.700 0.173 0.000 0.746 430 E HN 0.254 nan 8.360 nan 0.000 0.450 431 I N 1.261 121.830 120.570 -0.002 0.000 2.127 431 I HA -0.316 3.844 4.170 -0.017 0.000 0.241 431 I C 2.671 178.632 176.117 -0.259 0.000 1.075 431 I CA 1.235 62.425 61.300 -0.183 0.000 1.334 431 I CB -0.295 37.643 38.000 -0.103 0.000 1.040 431 I HN 0.039 nan 8.210 nan 0.000 0.405 432 K N 1.076 121.447 120.400 -0.049 0.000 2.113 432 K HA -0.254 4.056 4.320 -0.017 0.000 0.208 432 K C 1.806 178.423 176.600 0.028 0.000 1.047 432 K CA 2.186 58.505 56.287 0.054 0.000 0.928 432 K CB -0.188 32.352 32.500 0.067 0.000 0.716 432 K HN 0.311 nan 8.250 nan 0.000 0.446 433 N N -0.071 118.616 118.700 -0.021 0.000 2.120 433 N HA -0.159 4.571 4.740 -0.017 0.000 0.188 433 N C 1.655 177.143 175.510 -0.037 0.000 1.024 433 N CA 1.611 54.649 53.050 -0.019 0.000 0.852 433 N CB 0.049 38.519 38.487 -0.029 0.000 1.003 433 N HN 0.194 nan 8.380 nan 0.000 0.424 434 V N -2.201 117.645 119.914 -0.113 0.000 2.871 434 V HA 0.032 4.142 4.120 -0.017 0.000 0.256 434 V C 1.348 177.421 176.094 -0.035 0.000 1.082 434 V CA 1.155 63.380 62.300 -0.125 0.000 1.105 434 V CB -0.778 30.918 31.823 -0.212 0.000 0.713 434 V HN 0.061 nan 8.190 nan 0.000 0.473 435 F N 1.194 121.123 119.950 -0.034 0.000 2.604 435 F HA 0.278 4.795 4.527 -0.017 0.000 0.298 435 F C 1.799 177.589 175.800 -0.017 0.000 1.131 435 F CA -0.177 57.800 58.000 -0.039 0.000 1.457 435 F CB -0.731 38.229 39.000 -0.067 0.000 1.095 435 F HN 0.155 nan 8.300 nan 0.000 0.574 436 R N 0.333 120.929 120.500 0.160 0.000 2.822 436 R HA 0.058 4.388 4.340 -0.017 0.000 0.277 436 R C 0.501 176.846 176.300 0.075 0.000 1.102 436 R CA -0.235 55.924 56.100 0.098 0.000 1.207 436 R CB 0.164 30.500 30.300 0.059 0.000 1.139 436 R HN 0.138 nan 8.270 nan 0.000 0.557 437 N N -1.213 117.519 118.700 0.054 0.000 2.508 437 N HA 0.373 5.103 4.740 -0.017 0.000 0.285 437 N C -0.290 175.235 175.510 0.025 0.000 1.144 437 N CA -0.026 53.049 53.050 0.041 0.000 0.978 437 N CB 1.605 40.114 38.487 0.037 0.000 1.180 437 N HN 0.666 nan 8.380 nan 0.000 0.484 438 G N 0.797 109.608 108.800 0.019 0.000 2.399 438 G HA2 -0.115 3.835 3.960 -0.017 0.000 0.256 438 G HA3 -0.115 3.835 3.960 -0.017 0.000 0.256 438 G C -1.264 173.639 174.900 0.005 0.000 1.236 438 G CA -0.750 44.355 45.100 0.008 0.000 0.914 438 G HN 0.534 nan 8.290 nan 0.000 0.482 439 N N 1.122 119.820 118.700 -0.003 0.000 2.396 439 N HA 0.028 4.757 4.740 -0.017 0.000 0.287 439 N C 1.389 176.896 175.510 -0.005 0.000 1.316 439 N CA 0.438 53.485 53.050 -0.006 0.000 0.972 439 N CB 0.721 39.200 38.487 -0.013 0.000 1.341 439 N HN 0.582 nan 8.380 nan 0.000 0.487 440 Q N 1.478 121.279 119.800 0.002 0.000 2.291 440 Q HA -0.112 4.218 4.340 -0.017 0.000 0.206 440 Q C 0.137 176.136 176.000 -0.002 0.000 0.976 440 Q CA 0.977 56.783 55.803 0.006 0.000 0.875 440 Q CB 0.277 29.024 28.738 0.015 0.000 0.927 440 Q HN 0.644 nan 8.270 nan 0.000 0.450 441 D N 0.510 120.906 120.400 -0.006 0.000 2.349 441 D HA -0.052 4.578 4.640 -0.017 0.000 0.215 441 D C 0.011 176.297 176.300 -0.024 0.000 1.016 441 D CA 0.246 54.239 54.000 -0.011 0.000 0.870 441 D CB 0.067 40.862 40.800 -0.009 0.000 0.917 441 D HN 0.284 nan 8.370 nan 0.000 0.524 442 E N 1.521 121.703 120.200 -0.029 0.000 2.406 442 E HA 0.020 4.360 4.350 -0.017 0.000 0.258 442 E C -0.345 176.220 176.600 -0.060 0.000 1.043 442 E CA -0.194 56.181 56.400 -0.042 0.000 0.929 442 E CB 0.699 30.373 29.700 -0.044 0.000 0.969 442 E HN -0.214 nan 8.360 nan 0.000 0.462 443 V N 7.399 127.275 119.914 -0.063 0.000 2.409 443 V HA -0.108 4.002 4.120 -0.017 0.000 0.270 443 V C 1.184 177.211 176.094 -0.112 0.000 1.019 443 V CA 0.071 62.322 62.300 -0.082 0.000 1.066 443 V CB 0.411 32.193 31.823 -0.068 0.000 1.021 443 V HN 0.749 nan 8.190 nan 0.000 0.476 444 L N 4.164 125.300 121.223 -0.145 0.000 2.307 444 L HA 0.257 4.587 4.340 -0.017 0.000 0.211 444 L C 1.037 177.775 176.870 -0.221 0.000 1.099 444 L CA 1.211 55.942 54.840 -0.181 0.000 0.816 444 L CB 0.078 42.020 42.059 -0.195 0.000 0.952 444 L HN 0.731 nan 8.230 nan 0.000 0.455 445 S N -1.367 114.192 115.700 -0.234 0.000 2.565 445 S HA 0.486 4.945 4.470 -0.017 0.000 0.274 445 S C -1.472 173.019 174.600 -0.182 0.000 1.144 445 S CA -0.727 57.327 58.200 -0.243 0.000 0.849 445 S CB 1.296 64.272 63.200 -0.373 0.000 1.103 445 S HN 0.173 nan 8.310 nan 0.000 0.455 446 E N 1.481 121.645 120.200 -0.061 0.000 2.343 446 E HA 0.651 4.991 4.350 -0.017 0.000 0.286 446 E C -1.467 175.128 176.600 -0.009 0.000 0.915 446 E CA -0.549 55.855 56.400 0.005 0.000 0.784 446 E CB 1.491 31.166 29.700 -0.042 0.000 1.251 446 E HN 0.964 nan 8.360 nan 0.000 0.407 447 A N 2.501 125.325 122.820 0.006 0.000 2.567 447 A HA 0.464 4.773 4.320 -0.017 0.000 0.291 447 A C -0.671 176.674 177.584 -0.399 0.000 1.048 447 A CA -0.336 51.421 52.037 -0.466 0.000 0.661 447 A CB -0.062 18.287 19.000 -1.086 0.000 1.288 447 A HN 0.994 nan 8.150 nan 0.000 0.424 448 F N -0.110 119.795 119.950 -0.075 0.000 3.099 448 F HA -0.275 4.242 4.527 -0.016 0.000 0.276 448 F C 1.260 177.037 175.800 -0.039 0.000 0.914 448 F CA 1.154 59.096 58.000 -0.098 0.000 0.948 448 F CB -1.777 37.103 39.000 -0.199 0.000 0.983 448 F HN 0.845 nan 8.300 nan 0.000 0.638 449 R N -2.669 117.892 120.500 0.102 0.000 3.686 449 R HA -0.145 4.185 4.340 -0.017 0.000 0.474 449 R C -0.046 176.322 176.300 0.115 0.000 0.959 449 R CA 1.085 57.233 56.100 0.080 0.000 1.229 449 R CB -1.729 28.609 30.300 0.064 0.000 1.907 449 R HN 0.547 nan 8.270 nan 0.000 0.511 450 L N -0.178 121.158 121.223 0.189 0.000 2.335 450 L HA 0.659 4.989 4.340 -0.017 0.000 0.268 450 L C 0.422 177.405 176.870 0.188 0.000 1.016 450 L CA -0.744 54.237 54.840 0.235 0.000 0.805 450 L CB 1.924 44.225 42.059 0.403 0.000 1.311 450 L HN -0.179 nan 8.230 nan 0.000 0.456 451 T N 1.853 116.487 114.554 0.133 0.000 3.335 451 T HA 0.423 4.763 4.350 -0.017 0.000 0.321 451 T C -0.787 173.886 174.700 -0.046 0.000 0.960 451 T CA -0.351 61.766 62.100 0.028 0.000 1.034 451 T CB 1.000 69.877 68.868 0.016 0.000 1.040 451 T HN 0.150 nan 8.240 nan 0.000 0.454 452 I N 4.712 125.169 120.570 -0.189 0.000 2.315 452 I HA 0.365 4.525 4.170 -0.017 0.000 0.291 452 I C 1.290 177.304 176.117 -0.172 0.000 1.006 452 I CA -0.369 60.789 61.300 -0.238 0.000 1.265 452 I CB 0.968 38.677 38.000 -0.485 0.000 1.387 452 I HN 0.702 nan 8.210 nan 0.000 0.475 453 T N 2.904 117.396 114.554 -0.104 0.000 2.937 453 T HA 0.403 4.743 4.350 -0.017 0.000 0.283 453 T C 1.129 175.791 174.700 -0.064 0.000 1.012 453 T CA -0.739 61.316 62.100 -0.075 0.000 0.997 453 T CB 1.765 70.612 68.868 -0.035 0.000 1.136 453 T HN 0.593 nan 8.240 nan 0.000 0.551 454 R N 0.074 120.547 120.500 -0.045 0.000 2.200 454 R HA -0.056 4.274 4.340 -0.017 0.000 0.234 454 R C 2.216 178.525 176.300 0.014 0.000 1.127 454 R CA 1.215 57.302 56.100 -0.021 0.000 0.989 454 R CB -0.133 30.160 30.300 -0.011 0.000 0.869 454 R HN 0.638 nan 8.270 nan 0.000 0.459 455 K N 0.049 120.457 120.400 0.012 0.000 2.098 455 K HA -0.090 4.220 4.320 -0.017 0.000 0.203 455 K C 1.058 177.683 176.600 0.043 0.000 1.051 455 K CA 1.351 57.658 56.287 0.034 0.000 0.957 455 K CB 0.131 32.649 32.500 0.030 0.000 0.738 455 K HN 0.186 nan 8.250 nan 0.000 0.447 456 D N 1.416 121.829 120.400 0.022 0.000 2.097 456 D HA -0.166 4.464 4.640 -0.017 0.000 0.195 456 D C 1.997 178.313 176.300 0.026 0.000 0.989 456 D CA 0.760 54.773 54.000 0.022 0.000 0.827 456 D CB -0.113 40.681 40.800 -0.011 0.000 0.966 456 D HN 0.142 nan 8.370 nan 0.000 0.456 457 I N 1.049 121.622 120.570 0.004 0.000 2.248 457 I HA -0.250 3.910 4.170 -0.017 0.000 0.248 457 I C 2.204 178.419 176.117 0.163 0.000 1.107 457 I CA 1.240 62.556 61.300 0.027 0.000 1.373 457 I CB -0.824 37.148 38.000 -0.046 0.000 1.055 457 I HN 0.017 nan 8.210 nan 0.000 0.418 458 Q N -0.147 119.748 119.800 0.158 0.000 2.437 458 Q HA -0.133 4.197 4.340 -0.017 0.000 0.210 458 Q C 1.903 177.968 176.000 0.109 0.000 0.972 458 Q CA 1.539 57.449 55.803 0.178 0.000 0.903 458 Q CB -0.163 28.649 28.738 0.123 0.000 0.967 458 Q HN 0.668 nan 8.270 nan 0.000 0.486 459 T N -3.050 111.567 114.554 0.105 0.000 3.118 459 T HA 0.023 4.362 4.350 -0.017 0.000 0.260 459 T C 1.294 176.040 174.700 0.077 0.000 1.139 459 T CA 0.403 62.562 62.100 0.099 0.000 1.085 459 T CB 0.050 68.982 68.868 0.106 0.000 0.934 459 T HN 0.214 nan 8.240 nan 0.000 0.518 460 L N 0.102 121.385 121.223 0.101 0.000 2.585 460 L HA 0.361 4.691 4.340 -0.017 0.000 0.226 460 L C 1.255 178.146 176.870 0.034 0.000 1.113 460 L CA -0.296 54.599 54.840 0.092 0.000 0.876 460 L CB -0.143 42.004 42.059 0.146 0.000 1.072 460 L HN 0.334 nan 8.230 nan 0.000 0.468 461 N N -1.171 117.443 118.700 -0.143 0.000 2.381 461 N HA -0.005 4.725 4.740 -0.017 0.000 0.254 461 N C 0.458 175.746 175.510 -0.370 0.000 1.264 461 N CA -0.508 52.117 53.050 -0.708 0.000 0.942 461 N CB 0.435 38.264 38.487 -1.097 0.000 1.190 461 N HN 0.076 nan 8.380 nan 0.000 0.495 462 H N -0.303 118.551 119.070 -0.361 0.000 1.452 462 H HA -0.287 4.259 4.556 -0.017 0.000 0.090 462 H C 0.201 175.457 175.328 -0.120 0.000 1.042 462 H CA 1.589 57.522 56.048 -0.191 0.000 1.901 462 H CB -0.549 29.121 29.762 -0.154 0.000 2.257 462 H HN 0.419 nan 8.280 nan 0.000 0.961 463 L N 2.554 123.825 121.223 0.080 0.000 3.366 463 L HA 0.266 4.596 4.340 -0.017 0.000 0.304 463 L C -0.380 176.483 176.870 -0.012 0.000 1.292 463 L CA -0.019 54.819 54.840 -0.003 0.000 1.012 463 L CB -0.004 42.053 42.059 -0.003 0.000 1.414 463 L HN 0.247 nan 8.230 nan 0.000 0.603 464 N N -0.308 118.417 118.700 0.041 0.000 2.454 464 N HA 0.011 4.741 4.740 -0.017 0.000 0.254 464 N C -0.786 174.789 175.510 0.109 0.000 1.228 464 N CA 0.214 53.335 53.050 0.118 0.000 0.900 464 N CB 0.320 38.874 38.487 0.113 0.000 1.089 464 N HN 0.058 nan 8.380 nan 0.000 0.449 465 W N 2.006 123.355 121.300 0.081 0.000 2.304 465 W HA 0.212 4.861 4.660 -0.018 0.000 0.313 465 W C 0.213 176.788 176.519 0.094 0.000 1.323 465 W CA -0.400 57.012 57.345 0.111 0.000 1.223 465 W CB 0.069 29.619 29.460 0.150 0.000 1.237 465 W HN 0.262 nan 8.180 nan 0.000 0.535 466 L N 4.366 125.727 121.223 0.229 0.000 2.492 466 L HA -0.061 4.269 4.340 -0.017 0.000 0.280 466 L C 0.753 177.727 176.870 0.173 0.000 1.240 466 L CA 0.601 55.501 54.840 0.100 0.000 0.831 466 L CB -0.167 41.841 42.059 -0.085 0.000 1.100 466 L HN 0.550 nan 8.230 nan 0.000 0.505 467 N N -0.958 117.795 118.700 0.088 0.000 2.531 467 N HA 0.241 4.971 4.740 -0.017 0.000 0.290 467 N C 0.041 175.561 175.510 0.017 0.000 1.257 467 N CA -0.718 52.408 53.050 0.127 0.000 0.863 467 N CB 0.416 38.983 38.487 0.134 0.000 1.320 467 N HN 0.450 nan 8.380 nan 0.000 0.538 468 D N -0.416 120.024 120.400 0.065 0.000 2.178 468 D HA -0.113 4.516 4.640 -0.017 0.000 0.201 468 D C 1.143 177.417 176.300 -0.043 0.000 0.980 468 D CA 1.116 55.086 54.000 -0.051 0.000 0.842 468 D CB 0.203 40.994 40.800 -0.015 0.000 0.948 468 D HN 0.533 nan 8.370 nan 0.000 0.472 469 E N 0.298 120.526 120.200 0.048 0.000 2.051 469 E HA -0.130 4.210 4.350 -0.017 0.000 0.192 469 E C 2.204 178.843 176.600 0.065 0.000 0.991 469 E CA 0.518 56.966 56.400 0.081 0.000 0.799 469 E CB -0.081 29.669 29.700 0.085 0.000 0.748 469 E HN 0.278 nan 8.360 nan 0.000 0.449 470 I N 1.279 121.852 120.570 0.006 0.000 2.163 470 I HA -0.264 3.896 4.170 -0.017 0.000 0.243 470 I C 2.559 178.670 176.117 -0.009 0.000 1.085 470 I CA 1.052 62.352 61.300 -0.001 0.000 1.347 470 I CB -1.201 36.763 38.000 -0.060 0.000 1.044 470 I HN 0.093 nan 8.210 nan 0.000 0.408 471 I N 0.829 121.302 120.570 -0.162 0.000 2.163 471 I HA -0.327 3.833 4.170 -0.017 0.000 0.243 471 I C 2.273 178.313 176.117 -0.129 0.000 1.085 471 I CA 1.359 62.502 61.300 -0.260 0.000 1.347 471 I CB -0.542 37.082 38.000 -0.626 0.000 1.044 471 I HN 0.296 nan 8.210 nan 0.000 0.408 472 N N 0.668 119.309 118.700 -0.098 0.000 2.142 472 N HA -0.182 4.547 4.740 -0.017 0.000 0.186 472 N C 1.843 177.312 175.510 -0.069 0.000 1.023 472 N CA 1.340 54.344 53.050 -0.076 0.000 0.852 472 N CB -0.476 38.002 38.487 -0.016 0.000 0.998 472 N HN 0.246 nan 8.380 nan 0.000 0.424 473 F N 0.891 120.805 119.950 -0.059 0.000 2.102 473 F HA -0.229 4.288 4.527 -0.016 0.000 0.298 473 F C 2.427 178.179 175.800 -0.079 0.000 1.105 473 F CA 1.219 59.217 58.000 -0.004 0.000 1.239 473 F CB -0.466 38.594 39.000 0.100 0.000 0.991 473 F HN -0.012 nan 8.300 nan 0.000 0.474 474 Y N 0.288 120.601 120.300 0.021 0.000 2.097 474 Y HA -0.316 4.224 4.550 -0.017 0.000 0.282 474 Y C 2.374 178.129 175.900 -0.242 0.000 1.152 474 Y CA 2.044 60.089 58.100 -0.092 0.000 1.136 474 Y CB -0.430 37.961 38.460 -0.115 0.000 0.975 474 Y HN -0.009 nan 8.280 nan 0.000 0.498 475 M N 0.217 119.690 119.600 -0.212 0.000 2.202 475 M HA -0.263 4.207 4.480 -0.017 0.000 0.262 475 M C 1.724 177.725 176.300 -0.498 0.000 1.063 475 M CA 1.419 56.526 55.300 -0.321 0.000 1.097 475 M CB -1.222 31.247 32.600 -0.219 0.000 1.382 475 M HN 0.434 nan 8.290 nan 0.000 0.413 476 N N 0.015 118.306 118.700 -0.682 0.000 2.309 476 N HA -0.052 4.678 4.740 -0.017 0.000 0.182 476 N C 1.698 176.613 175.510 -0.991 0.000 1.018 476 N CA 1.069 53.491 53.050 -1.046 0.000 0.876 476 N CB -0.015 37.380 38.487 -1.820 0.000 0.972 476 N HN 0.448 nan 8.380 nan 0.000 0.434 477 M N 0.587 119.711 119.600 -0.793 0.000 2.175 477 M HA -0.066 4.404 4.480 -0.017 0.000 0.264 477 M C 2.043 178.099 176.300 -0.407 0.000 1.063 477 M CA 1.035 56.059 55.300 -0.460 0.000 1.119 477 M CB -0.313 32.071 32.600 -0.360 0.000 1.377 477 M HN 0.098 nan 8.290 nan 0.000 0.415 478 L N -0.439 120.479 121.223 -0.509 0.000 2.083 478 L HA -0.202 4.128 4.340 -0.017 0.000 0.209 478 L C 2.666 179.370 176.870 -0.276 0.000 1.083 478 L CA 1.151 55.767 54.840 -0.373 0.000 0.752 478 L CB -0.660 41.181 42.059 -0.363 0.000 0.899 478 L HN 0.388 nan 8.230 nan 0.000 0.433 479 M N 0.100 119.502 119.600 -0.329 0.000 2.086 479 M HA -0.244 4.226 4.480 -0.017 0.000 0.261 479 M C 2.260 178.445 176.300 -0.193 0.000 1.067 479 M CA 1.832 56.971 55.300 -0.270 0.000 1.116 479 M CB -0.030 32.352 32.600 -0.364 0.000 1.348 479 M HN 0.199 nan 8.290 nan 0.000 0.407 480 E N 0.077 120.157 120.200 -0.199 0.000 2.077 480 E HA -0.279 4.061 4.350 -0.017 0.000 0.193 480 E C 2.102 178.657 176.600 -0.075 0.000 0.989 480 E CA 1.407 57.754 56.400 -0.088 0.000 0.800 480 E CB -0.160 29.537 29.700 -0.005 0.000 0.746 480 E HN 0.467 nan 8.360 nan 0.000 0.452 481 R N 0.391 120.829 120.500 -0.103 0.000 2.152 481 R HA -0.114 4.216 4.340 -0.017 0.000 0.232 481 R C 2.224 178.488 176.300 -0.060 0.000 1.117 481 R CA 1.551 57.606 56.100 -0.075 0.000 0.981 481 R CB -0.260 29.983 30.300 -0.094 0.000 0.870 481 R HN 0.193 nan 8.270 nan 0.000 0.451 482 S N -0.376 115.281 115.700 -0.073 0.000 2.515 482 S HA -0.040 4.420 4.470 -0.017 0.000 0.231 482 S C 1.551 176.134 174.600 -0.029 0.000 0.987 482 S CA 0.622 58.792 58.200 -0.050 0.000 0.936 482 S CB 0.090 63.254 63.200 -0.059 0.000 0.766 482 S HN 0.259 nan 8.310 nan 0.000 0.528 483 K N 1.390 121.772 120.400 -0.030 0.000 2.574 483 K HA 0.076 4.386 4.320 -0.017 0.000 0.193 483 K C 0.224 176.819 176.600 -0.008 0.000 1.035 483 K CA 0.499 56.776 56.287 -0.016 0.000 0.982 483 K CB 0.086 32.576 32.500 -0.017 0.000 0.795 483 K HN 0.711 nan 8.250 nan 0.000 0.491 484 E N -0.348 119.847 120.200 -0.009 0.000 2.227 484 E HA 0.254 4.594 4.350 -0.017 0.000 0.268 484 E C -0.719 175.881 176.600 0.001 0.000 0.990 484 E CA -1.090 55.308 56.400 -0.003 0.000 0.856 484 E CB 1.176 30.873 29.700 -0.004 0.000 1.159 484 E HN -0.275 nan 8.360 nan 0.000 0.401 485 K N -0.351 120.051 120.400 0.004 0.000 2.095 485 K HA 0.497 4.807 4.320 -0.017 0.000 0.252 485 K C 0.582 177.187 176.600 0.008 0.000 0.977 485 K CA 0.381 56.673 56.287 0.008 0.000 0.900 485 K CB 1.192 33.697 32.500 0.009 0.000 1.060 485 K HN 0.646 nan 8.250 nan 0.000 0.449 486 G N 0.735 109.542 108.800 0.012 0.000 2.299 486 G HA2 -0.231 3.718 3.960 -0.017 0.000 0.237 486 G HA3 -0.231 3.718 3.960 -0.017 0.000 0.237 486 G C -0.273 174.635 174.900 0.014 0.000 1.027 486 G CA 0.306 45.414 45.100 0.013 0.000 0.619 486 G HN 0.393 nan 8.290 nan 0.000 0.513 487 L N 2.256 123.487 121.223 0.012 0.000 2.334 487 L HA 0.580 4.910 4.340 -0.017 0.000 0.270 487 L C -1.904 174.978 176.870 0.019 0.000 1.018 487 L CA -2.420 52.427 54.840 0.012 0.000 0.811 487 L CB 1.738 43.798 42.059 0.002 0.000 1.271 487 L HN -0.049 nan 8.230 nan 0.000 0.443 488 P HA 0.102 nan 4.420 nan 0.000 0.282 488 P C -0.601 176.721 177.300 0.036 0.000 1.262 488 P CA -0.422 62.703 63.100 0.042 0.000 0.773 488 P CB 1.087 32.818 31.700 0.051 0.000 0.879 489 S N 2.443 118.171 115.700 0.046 0.000 2.568 489 S HA 0.299 4.759 4.470 -0.017 0.000 0.282 489 S C 0.196 174.827 174.600 0.051 0.000 1.338 489 S CA -0.407 57.816 58.200 0.038 0.000 1.045 489 S CB 0.269 63.496 63.200 0.046 0.000 0.873 489 S HN 0.327 nan 8.310 nan 0.000 0.516 490 V N 2.487 122.413 119.914 0.021 0.000 2.733 490 V HA 0.413 4.523 4.120 -0.017 0.000 0.306 490 V C -0.879 175.210 176.094 -0.008 0.000 1.084 490 V CA -0.773 61.532 62.300 0.009 0.000 0.905 490 V CB 1.873 33.666 31.823 -0.051 0.000 1.010 490 V HN 1.087 nan 8.190 nan 0.000 0.424 491 H N 2.845 121.858 119.070 -0.094 0.000 2.495 491 H HA 0.827 5.374 4.556 -0.014 0.000 0.348 491 H C -0.260 174.917 175.328 -0.252 0.000 1.113 491 H CA 0.062 55.985 56.048 -0.208 0.000 1.195 491 H CB 1.797 31.396 29.762 -0.272 0.000 1.521 491 H HN 0.917 nan 8.280 nan 0.000 0.509 492 A N 5.184 127.509 122.820 -0.825 0.000 2.318 492 A HA 0.445 4.754 4.320 -0.017 0.000 0.317 492 A C -1.246 175.949 177.584 -0.649 0.000 1.159 492 A CA -0.587 51.138 52.037 -0.520 0.000 0.799 492 A CB 0.105 18.865 19.000 -0.400 0.000 1.194 492 A HN 0.607 nan 8.150 nan 0.000 0.479 493 F N 2.589 122.411 119.950 -0.214 0.000 2.389 493 F HA 0.189 4.704 4.527 -0.020 0.000 0.337 493 F C 1.413 177.202 175.800 -0.020 0.000 1.112 493 F CA 0.119 58.034 58.000 -0.141 0.000 1.192 493 F CB 0.896 39.698 39.000 -0.329 0.000 1.185 493 F HN 0.744 nan 8.300 nan 0.000 0.552 494 N N 0.872 119.753 118.700 0.301 0.000 2.381 494 N HA -0.101 4.629 4.740 -0.017 0.000 0.241 494 N C 1.115 176.826 175.510 0.335 0.000 1.279 494 N CA 0.726 53.939 53.050 0.272 0.000 0.896 494 N CB 1.171 39.869 38.487 0.351 0.000 1.118 494 N HN 0.813 nan 8.380 nan 0.000 0.438 495 T N 0.110 114.727 114.554 0.104 0.000 3.007 495 T HA -0.057 4.283 4.350 -0.017 0.000 0.270 495 T C 1.499 176.284 174.700 0.141 0.000 1.107 495 T CA 0.925 63.076 62.100 0.085 0.000 1.118 495 T CB -0.537 68.267 68.868 -0.106 0.000 0.889 495 T HN 0.522 nan 8.240 nan 0.000 0.506 496 F N -0.159 120.084 119.950 0.489 0.000 2.664 496 F HA 0.287 4.803 4.527 -0.018 0.000 0.296 496 F C 1.832 177.907 175.800 0.458 0.000 1.125 496 F CA -0.584 57.697 58.000 0.468 0.000 1.444 496 F CB -0.516 38.759 39.000 0.459 0.000 1.114 496 F HN 0.116 nan 8.300 nan 0.000 0.576 497 F N 0.624 120.887 119.950 0.523 0.000 2.065 497 F HA -0.315 4.200 4.527 -0.021 0.000 0.298 497 F C 2.272 178.007 175.800 -0.109 0.000 1.112 497 F CA 1.611 59.640 58.000 0.048 0.000 1.212 497 F CB -0.764 38.328 39.000 0.154 0.000 0.975 497 F HN 0.028 nan 8.300 nan 0.000 0.476 498 F N 1.397 121.304 119.950 -0.072 0.000 2.171 498 F HA -0.148 4.367 4.527 -0.019 0.000 0.300 498 F C 2.548 178.206 175.800 -0.235 0.000 1.090 498 F CA 2.152 59.999 58.000 -0.254 0.000 1.293 498 F CB -0.913 38.103 39.000 0.027 0.000 1.013 498 F HN 0.091 nan 8.300 nan 0.000 0.486 499 T N -2.077 112.457 114.554 -0.033 0.000 3.023 499 T HA 0.047 4.387 4.350 -0.017 0.000 0.266 499 T C 1.923 176.509 174.700 -0.189 0.000 1.093 499 T CA 1.139 63.184 62.100 -0.091 0.000 1.129 499 T CB -0.730 68.207 68.868 0.114 0.000 0.899 499 T HN 0.289 nan 8.240 nan 0.000 0.491 500 K N 0.620 120.895 120.400 -0.209 0.000 2.459 500 K HA 0.495 4.805 4.320 -0.017 0.000 0.193 500 K C 1.876 178.205 176.600 -0.452 0.000 1.030 500 K CA 0.529 56.669 56.287 -0.245 0.000 1.026 500 K CB -0.606 31.794 32.500 -0.166 0.000 0.809 500 K HN 0.398 nan 8.250 nan 0.000 0.504 501 L N -0.274 120.560 121.223 -0.649 0.000 2.269 501 L HA 0.302 4.632 4.340 -0.017 0.000 0.200 501 L C 2.337 178.880 176.870 -0.546 0.000 1.069 501 L CA 1.592 56.018 54.840 -0.690 0.000 0.804 501 L CB 0.148 41.609 42.059 -0.996 0.000 0.987 501 L HN 0.283 nan 8.230 nan 0.000 0.468 502 K N -0.791 119.193 120.400 -0.692 0.000 2.057 502 K HA -0.149 4.161 4.320 -0.017 0.000 0.207 502 K C 1.612 178.036 176.600 -0.294 0.000 1.049 502 K CA 1.911 57.879 56.287 -0.533 0.000 0.931 502 K CB -0.133 31.978 32.500 -0.648 0.000 0.714 502 K HN 0.554 nan 8.250 nan 0.000 0.440 503 T N -3.555 110.844 114.554 -0.258 0.000 3.060 503 T HA 0.309 4.649 4.350 -0.017 0.000 0.249 503 T C 1.106 175.729 174.700 -0.129 0.000 1.079 503 T CA 0.282 62.288 62.100 -0.156 0.000 1.013 503 T CB 0.809 69.608 68.868 -0.115 0.000 0.975 503 T HN 0.191 nan 8.240 nan 0.000 0.518 504 A N -0.014 122.710 122.820 -0.160 0.000 2.701 504 A HA 0.734 5.044 4.320 -0.017 0.000 0.241 504 A C 1.183 178.695 177.584 -0.120 0.000 1.231 504 A CA 0.283 52.249 52.037 -0.119 0.000 1.003 504 A CB 0.020 18.959 19.000 -0.102 0.000 1.281 504 A HN 1.372 nan 8.150 nan 0.000 0.600 505 G N -1.108 107.598 108.800 -0.157 0.000 2.855 505 G HA2 -0.271 3.678 3.960 -0.017 0.000 0.352 505 G HA3 -0.271 3.678 3.960 -0.017 0.000 0.352 505 G C 0.344 175.205 174.900 -0.064 0.000 1.415 505 G CA 0.215 45.258 45.100 -0.094 0.000 0.871 505 G HN 1.185 nan 8.290 nan 0.000 0.543 506 Y N 0.446 120.693 120.300 -0.089 0.000 2.298 506 Y HA -0.183 4.367 4.550 0.001 0.000 0.287 506 Y C 2.972 178.848 175.900 -0.041 0.000 1.164 506 Y CA 2.998 61.074 58.100 -0.039 0.000 1.229 506 Y CB 0.039 38.492 38.460 -0.013 0.000 0.977 506 Y HN 0.487 nan 8.280 nan 0.000 0.538 507 Q N -0.340 119.419 119.800 -0.069 0.000 2.123 507 Q HA -0.017 4.313 4.340 -0.017 0.000 0.199 507 Q C 2.460 178.373 176.000 -0.145 0.000 0.966 507 Q CA 1.312 57.057 55.803 -0.096 0.000 0.845 507 Q CB -0.729 28.009 28.738 0.000 0.000 0.907 507 Q HN 0.578 nan 8.270 nan 0.000 0.439 508 A N 0.395 123.124 122.820 -0.153 0.000 2.168 508 A HA 0.009 4.319 4.320 -0.017 0.000 0.215 508 A C 1.779 179.236 177.584 -0.211 0.000 1.152 508 A CA 1.298 53.267 52.037 -0.113 0.000 0.716 508 A CB 0.014 18.952 19.000 -0.103 0.000 0.794 508 A HN 0.241 nan 8.150 nan 0.000 0.465 509 V N -3.271 116.376 119.914 -0.444 0.000 3.382 509 V HA 0.182 4.292 4.120 -0.017 0.000 0.296 509 V C 1.359 177.230 176.094 -0.370 0.000 1.529 509 V CA 0.750 62.551 62.300 -0.831 0.000 1.048 509 V CB -0.370 30.843 31.823 -1.016 0.000 0.878 509 V HN 0.492 nan 8.190 nan 0.000 0.442 510 K N 1.946 122.118 120.400 -0.380 0.000 2.366 510 K HA -0.011 4.299 4.320 -0.017 0.000 0.198 510 K C 2.073 178.671 176.600 -0.004 0.000 1.044 510 K CA 1.359 57.418 56.287 -0.381 0.000 0.973 510 K CB -0.336 31.632 32.500 -0.887 0.000 0.767 510 K HN 0.468 nan 8.250 nan 0.000 0.475 511 R N -0.406 120.169 120.500 0.124 0.000 2.062 511 R HA -0.020 4.309 4.340 -0.017 0.000 0.229 511 R C 1.635 178.170 176.300 0.392 0.000 1.128 511 R CA 1.031 57.286 56.100 0.259 0.000 0.960 511 R CB -2.180 28.297 30.300 0.296 0.000 0.855 511 R HN 0.535 nan 8.270 nan 0.000 0.432 512 W N 2.648 124.020 121.300 0.119 0.000 2.341 512 W HA -0.064 4.587 4.660 -0.014 0.000 0.283 512 W C 2.050 178.649 176.519 0.134 0.000 1.215 512 W CA 1.439 58.882 57.345 0.163 0.000 1.211 512 W CB -1.427 28.202 29.460 0.281 0.000 1.131 512 W HN 0.500 nan 8.180 nan 0.000 0.552 513 T N -2.262 112.514 114.554 0.371 0.000 3.278 513 T HA 0.396 4.736 4.350 -0.017 0.000 0.251 513 T C 0.673 175.446 174.700 0.122 0.000 1.039 513 T CA 0.202 62.418 62.100 0.194 0.000 0.935 513 T CB -0.797 68.189 68.868 0.198 0.000 1.034 513 T HN 0.084 nan 8.240 nan 0.000 0.575 514 K N 2.128 122.612 120.400 0.139 0.000 2.451 514 K HA 0.403 4.713 4.320 -0.017 0.000 0.280 514 K C 0.986 177.622 176.600 0.061 0.000 1.020 514 K CA 0.074 56.416 56.287 0.092 0.000 1.008 514 K CB -0.542 nan 32.500 nan 0.000 0.917 514 K HN 0.711 nan 8.250 nan 0.000 0.478 515 K N -1.950 118.475 120.400 0.041 0.000 3.472 515 K HA -0.137 4.173 4.320 -0.017 0.000 0.315 515 K C -0.628 175.973 176.600 0.001 0.000 1.320 515 K CA 1.534 57.835 56.287 0.023 0.000 0.962 515 K CB -2.826 29.688 32.500 0.023 0.000 1.251 515 K HN 0.620 nan 8.250 nan 0.000 0.443 516 V N 1.361 121.263 119.914 -0.020 0.000 2.444 516 V HA 0.341 4.451 4.120 -0.017 0.000 0.294 516 V C -0.564 175.470 176.094 -0.101 0.000 1.022 516 V CA -0.353 61.889 62.300 -0.096 0.000 0.850 516 V CB 1.715 33.396 31.823 -0.237 0.000 0.992 516 V HN 0.300 nan 8.190 nan 0.000 0.426 517 D N 3.957 124.304 120.400 -0.089 0.000 2.522 517 D HA 0.180 4.810 4.640 -0.017 0.000 0.218 517 D C 0.944 177.152 176.300 -0.152 0.000 1.149 517 D CA -0.008 53.955 54.000 -0.062 0.000 0.981 517 D CB 1.382 42.183 40.800 0.002 0.000 1.041 517 D HN 0.217 nan 8.370 nan 0.000 0.518 518 V N 3.060 122.804 119.914 -0.283 0.000 2.660 518 V HA -0.246 3.864 4.120 -0.017 0.000 0.257 518 V C 1.556 177.390 176.094 -0.433 0.000 1.088 518 V CA 1.558 63.635 62.300 -0.371 0.000 1.106 518 V CB -0.626 30.984 31.823 -0.355 0.000 0.686 518 V HN 0.536 nan 8.190 nan 0.000 0.481 519 F N 0.032 119.899 119.950 -0.139 0.000 2.780 519 F HA -0.019 4.513 4.527 0.009 0.000 0.299 519 F C 2.335 177.959 175.800 -0.294 0.000 1.146 519 F CA 0.762 58.552 58.000 -0.350 0.000 1.428 519 F CB -0.291 38.558 39.000 -0.251 0.000 1.115 519 F HN 0.262 nan 8.300 nan 0.000 0.583 520 S N -0.568 115.107 115.700 -0.042 0.000 2.558 520 S HA 0.126 4.586 4.470 -0.017 0.000 0.217 520 S C 0.521 175.119 174.600 -0.003 0.000 0.975 520 S CA 0.140 58.331 58.200 -0.016 0.000 0.912 520 S CB -1.027 62.172 63.200 -0.001 0.000 0.776 520 S HN 0.084 nan 8.310 nan 0.000 0.526 521 V N -1.567 118.354 119.914 0.011 0.000 2.994 521 V HA 0.538 4.648 4.120 -0.017 0.000 0.318 521 V C 0.406 176.638 176.094 0.230 0.000 1.085 521 V CA -0.780 61.581 62.300 0.101 0.000 0.998 521 V CB 1.338 33.232 31.823 0.117 0.000 1.063 521 V HN -0.020 nan 8.190 nan 0.000 0.447 522 D N 0.757 121.301 120.400 0.241 0.000 2.149 522 D HA 0.206 4.836 4.640 -0.017 0.000 0.201 522 D C 0.415 176.951 176.300 0.393 0.000 0.972 522 D CA 1.778 55.967 54.000 0.315 0.000 0.835 522 D CB 0.425 41.332 40.800 0.178 0.000 0.966 522 D HN 0.535 nan 8.370 nan 0.000 0.476 523 I N 0.928 121.668 120.570 0.284 0.000 2.619 523 I HA 0.230 4.390 4.170 -0.017 0.000 0.292 523 I C -0.964 175.258 176.117 0.175 0.000 1.100 523 I CA -0.589 60.820 61.300 0.181 0.000 1.043 523 I CB 2.777 40.835 38.000 0.095 0.000 1.239 523 I HN -0.312 nan 8.210 nan 0.000 0.420 524 L N 6.480 127.792 121.223 0.147 0.000 2.322 524 L HA 0.602 4.932 4.340 -0.017 0.000 0.281 524 L C -0.871 176.084 176.870 0.142 0.000 1.014 524 L CA -0.739 54.208 54.840 0.178 0.000 0.815 524 L CB 1.753 43.982 42.059 0.283 0.000 1.247 524 L HN 0.359 nan 8.230 nan 0.000 0.421 525 L N 3.868 125.158 121.223 0.111 0.000 2.307 525 L HA 0.571 4.900 4.340 -0.017 0.000 0.284 525 L C -0.553 176.428 176.870 0.185 0.000 1.023 525 L CA -0.764 54.128 54.840 0.086 0.000 0.810 525 L CB 2.062 44.112 42.059 -0.014 0.000 1.231 525 L HN 0.284 nan 8.230 nan 0.000 0.423 526 V N 4.079 124.087 119.914 0.156 0.000 2.380 526 V HA 0.275 4.385 4.120 -0.017 0.000 0.272 526 V C -2.194 173.972 176.094 0.120 0.000 1.011 526 V CA -1.484 60.925 62.300 0.183 0.000 0.826 526 V CB 1.359 33.271 31.823 0.149 0.000 1.040 526 V HN 0.576 nan 8.190 nan 0.000 0.441 527 P HA 0.289 nan 4.420 nan 0.000 0.271 527 P C -0.799 176.658 177.300 0.261 0.000 1.216 527 P CA 0.059 63.263 63.100 0.173 0.000 0.771 527 P CB 1.238 33.009 31.700 0.117 0.000 0.864 528 I N 3.566 124.285 120.570 0.249 0.000 2.439 528 I HA 0.183 4.343 4.170 -0.017 0.000 0.285 528 I C 0.044 176.265 176.117 0.173 0.000 1.021 528 I CA -0.589 60.758 61.300 0.078 0.000 1.091 528 I CB 1.120 38.998 38.000 -0.204 0.000 1.242 528 I HN 0.422 nan 8.210 nan 0.000 0.439 529 H N 7.484 126.505 119.070 -0.081 0.000 2.685 529 H HA 0.464 5.010 4.556 -0.018 0.000 0.286 529 H C -0.892 174.294 175.328 -0.236 0.000 1.102 529 H CA -0.361 55.338 56.048 -0.583 0.000 1.254 529 H CB 0.736 30.013 29.762 -0.808 0.000 1.397 529 H HN 0.428 nan 8.280 nan 0.000 0.473 530 L N 6.047 127.173 121.223 -0.162 0.000 2.360 530 L HA 0.347 4.676 4.340 -0.017 0.000 0.265 530 L C 1.159 177.925 176.870 -0.173 0.000 1.066 530 L CA 0.032 54.828 54.840 -0.074 0.000 0.929 530 L CB 0.335 42.460 42.059 0.110 0.000 1.306 530 L HN 0.977 nan 8.230 nan 0.000 0.434 531 G N 1.538 110.129 108.800 -0.348 0.000 2.514 531 G HA2 -0.334 3.616 3.960 -0.017 0.000 0.265 531 G HA3 -0.334 3.616 3.960 -0.017 0.000 0.265 531 G C 0.699 175.327 174.900 -0.454 0.000 1.150 531 G CA 0.202 45.111 45.100 -0.319 0.000 0.959 531 G HN 0.614 nan 8.290 nan 0.000 0.556 532 V N -0.597 119.166 119.914 -0.253 0.000 3.444 532 V HA 0.391 4.501 4.120 -0.017 0.000 0.271 532 V C 1.016 177.112 176.094 0.003 0.000 1.188 532 V CA 2.202 64.350 62.300 -0.254 0.000 1.168 532 V CB -0.728 30.863 31.823 -0.387 0.000 0.810 532 V HN 1.169 nan 8.190 nan 0.000 0.500 533 H N -0.788 118.246 119.070 -0.060 0.000 2.499 533 H HA 0.591 5.136 4.556 -0.017 0.000 0.340 533 H C -1.321 174.005 175.328 -0.003 0.000 1.148 533 H CA -1.480 54.654 56.048 0.145 0.000 1.215 533 H CB 1.166 31.008 29.762 0.133 0.000 1.529 533 H HN 0.408 nan 8.280 nan 0.000 0.510 534 W N 3.578 124.702 121.300 -0.293 0.000 2.627 534 W HA 0.589 5.238 4.660 -0.018 0.000 0.339 534 W C -0.652 175.548 176.519 -0.532 0.000 1.058 534 W CA -0.211 56.968 57.345 -0.276 0.000 1.223 534 W CB 1.374 30.753 29.460 -0.134 0.000 1.389 534 W HN 0.553 nan 8.180 nan 0.000 0.541 535 C N 1.317 120.644 119.300 0.045 0.000 3.316 535 C HA 0.783 5.233 4.460 -0.017 0.000 0.360 535 C C -1.155 173.826 174.990 -0.016 0.000 1.560 535 C CA -0.850 58.139 59.018 -0.048 0.000 1.229 535 C CB 1.350 28.985 27.740 -0.175 0.000 1.823 535 C HN 0.557 nan 8.230 nan 0.000 0.440 536 L N 1.047 122.189 121.223 -0.135 0.000 2.482 536 L HA 0.879 5.208 4.340 -0.017 0.000 0.263 536 L C -0.604 176.228 176.870 -0.064 0.000 0.957 536 L CA -0.084 54.735 54.840 -0.035 0.000 0.836 536 L CB 1.502 43.592 42.059 0.051 0.000 1.324 536 L HN 1.061 nan 8.230 nan 0.000 0.406 537 A N 3.619 126.445 122.820 0.009 0.000 2.354 537 A HA 0.951 5.260 4.320 -0.017 0.000 0.321 537 A C -1.496 176.162 177.584 0.124 0.000 1.125 537 A CA -0.605 51.494 52.037 0.104 0.000 0.799 537 A CB 2.003 21.067 19.000 0.108 0.000 1.293 537 A HN 0.720 nan 8.150 nan 0.000 0.452 538 V N 1.326 121.331 119.914 0.152 0.000 2.612 538 V HA 0.338 4.448 4.120 -0.017 0.000 0.301 538 V C -0.820 175.333 176.094 0.098 0.000 1.059 538 V CA -0.506 61.870 62.300 0.127 0.000 0.886 538 V CB 1.799 33.718 31.823 0.161 0.000 1.007 538 V HN 0.688 nan 8.190 nan 0.000 0.426 539 V N 3.708 123.660 119.914 0.063 0.000 2.348 539 V HA 0.406 4.516 4.120 -0.017 0.000 0.270 539 V C -0.257 175.782 176.094 -0.092 0.000 1.037 539 V CA -0.267 62.022 62.300 -0.019 0.000 0.872 539 V CB 1.436 33.175 31.823 -0.140 0.000 1.002 539 V HN 0.859 nan 8.190 nan 0.000 0.464 540 D N 3.545 123.919 120.400 -0.043 0.000 2.349 540 D HA 0.347 4.977 4.640 -0.017 0.000 0.232 540 D C 0.317 176.594 176.300 -0.039 0.000 1.071 540 D CA -0.407 53.587 54.000 -0.010 0.000 0.832 540 D CB 1.433 42.249 40.800 0.027 0.000 1.086 540 D HN 0.307 nan 8.370 nan 0.000 0.504 541 F N 2.453 122.538 119.950 0.226 0.000 2.335 541 F HA 0.118 4.631 4.527 -0.025 0.000 0.296 541 F C 2.352 178.179 175.800 0.044 0.000 1.091 541 F CA 0.300 58.457 58.000 0.261 0.000 1.399 541 F CB 0.055 39.285 39.000 0.384 0.000 1.067 541 F HN 0.263 nan 8.300 nan 0.000 0.520 542 R N 0.890 121.516 120.500 0.210 0.000 2.080 542 R HA -0.144 4.186 4.340 -0.017 0.000 0.236 542 R C 1.941 178.233 176.300 -0.013 0.000 1.137 542 R CA 1.627 57.786 56.100 0.100 0.000 0.943 542 R CB -0.468 29.885 30.300 0.089 0.000 0.846 542 R HN 0.230 nan 8.270 nan 0.000 0.431 543 K N 0.723 121.089 120.400 -0.057 0.000 2.365 543 K HA 0.006 4.315 4.320 -0.017 0.000 0.199 543 K C 0.287 176.702 176.600 -0.309 0.000 1.045 543 K CA 0.327 56.543 56.287 -0.117 0.000 0.962 543 K CB 0.165 32.633 32.500 -0.052 0.000 0.759 543 K HN 0.104 nan 8.250 nan 0.000 0.469 544 K N 1.171 121.232 120.400 -0.565 0.000 3.161 544 K HA -0.154 4.156 4.320 -0.017 0.000 0.270 544 K C -0.844 174.894 176.600 -1.436 0.000 1.115 544 K CA 0.875 56.287 56.287 -1.459 0.000 0.789 544 K CB -1.714 30.159 32.500 -1.045 0.000 1.256 544 K HN 0.621 nan 8.250 nan 0.000 0.492 545 N N -0.692 117.564 118.700 -0.740 0.000 2.610 545 N HA 0.633 5.363 4.740 -0.017 0.000 0.264 545 N C -0.998 174.636 175.510 0.205 0.000 1.348 545 N CA -0.969 52.065 53.050 -0.027 0.000 0.819 545 N CB 1.345 39.879 38.487 0.078 0.000 1.521 545 N HN 0.054 nan 8.380 nan 0.000 0.497 546 I N 0.419 121.123 120.570 0.223 0.000 2.478 546 I HA 0.428 4.588 4.170 -0.017 0.000 0.287 546 I C -0.868 175.187 176.117 -0.104 0.000 1.042 546 I CA -0.515 60.866 61.300 0.136 0.000 1.067 546 I CB 2.115 40.239 38.000 0.206 0.000 1.233 546 I HN 0.574 nan 8.210 nan 0.000 0.431 547 T N 4.415 118.875 114.554 -0.157 0.000 2.893 547 T HA 0.442 4.782 4.350 -0.017 0.000 0.291 547 T C -1.370 173.202 174.700 -0.213 0.000 1.028 547 T CA -0.641 61.178 62.100 -0.468 0.000 0.995 547 T CB 2.022 70.554 68.868 -0.559 0.000 1.051 547 T HN 0.346 nan 8.240 nan 0.000 0.470 548 Y N 1.780 121.787 120.300 -0.487 0.000 2.409 548 Y HA 0.622 5.162 4.550 -0.018 0.000 0.343 548 Y C -1.802 173.879 175.900 -0.365 0.000 0.973 548 Y CA -1.194 56.765 58.100 -0.234 0.000 1.064 548 Y CB 1.181 39.553 38.460 -0.147 0.000 1.207 548 Y HN 0.667 nan 8.280 nan 0.000 0.452 549 Y N 4.308 124.319 120.300 -0.482 0.000 2.361 549 Y HA 0.396 4.935 4.550 -0.018 0.000 0.337 549 Y C -0.867 174.861 175.900 -0.287 0.000 0.965 549 Y CA -0.995 56.919 58.100 -0.311 0.000 1.091 549 Y CB 1.738 40.044 38.460 -0.256 0.000 1.182 549 Y HN 0.546 nan 8.280 nan 0.000 0.450 550 D N 0.867 121.315 120.400 0.080 0.000 2.863 550 D HA 0.161 4.790 4.640 -0.017 0.000 0.245 550 D C 0.122 176.603 176.300 0.303 0.000 1.211 550 D CA -0.510 53.619 54.000 0.214 0.000 0.888 550 D CB 1.848 42.813 40.800 0.275 0.000 1.483 550 D HN 0.458 nan 8.370 nan 0.000 0.533 551 S N 2.626 118.531 115.700 0.341 0.000 2.701 551 S HA 0.069 4.529 4.470 -0.017 0.000 0.220 551 S C 1.254 175.859 174.600 0.007 0.000 0.954 551 S CA -0.078 58.216 58.200 0.157 0.000 0.936 551 S CB -0.145 62.926 63.200 -0.216 0.000 0.777 551 S HN 0.598 nan 8.310 nan 0.000 0.518 552 M N 0.034 119.703 119.600 0.116 0.000 2.300 552 M HA 0.331 4.801 4.480 -0.017 0.000 0.313 552 M C 1.287 177.614 176.300 0.045 0.000 0.988 552 M CA 0.720 56.041 55.300 0.034 0.000 1.012 552 M CB 0.786 33.360 32.600 -0.044 0.000 1.586 552 M HN 0.568 nan 8.290 nan 0.000 0.562 553 G N 0.018 108.873 108.800 0.092 0.000 2.254 553 G HA2 -0.207 3.742 3.960 -0.017 0.000 0.225 553 G HA3 -0.207 3.742 3.960 -0.017 0.000 0.225 553 G C 0.504 175.469 174.900 0.107 0.000 1.003 553 G CA -0.242 44.908 45.100 0.083 0.000 0.622 553 G HN 0.659 nan 8.290 nan 0.000 0.507 554 G N 0.370 109.247 108.800 0.127 0.000 2.464 554 G HA2 0.460 4.410 3.960 -0.017 0.000 0.231 554 G HA3 0.460 4.410 3.960 -0.017 0.000 0.231 554 G C 0.152 175.179 174.900 0.211 0.000 1.267 554 G CA 0.776 45.967 45.100 0.151 0.000 0.863 554 G HN 1.646 nan 8.290 nan 0.000 0.559 555 I N -0.041 120.594 120.570 0.109 0.000 2.892 555 I HA 0.683 4.843 4.170 -0.017 0.000 0.306 555 I C -0.862 175.145 176.117 -0.183 0.000 1.078 555 I CA -1.285 60.036 61.300 0.035 0.000 1.032 555 I CB 2.655 40.675 38.000 0.033 0.000 1.229 555 I HN 0.429 nan 8.210 nan 0.000 0.435 556 N N 3.566 121.975 118.700 -0.484 0.000 2.732 556 N HA 0.064 4.794 4.740 -0.017 0.000 0.230 556 N C -0.229 174.971 175.510 -0.518 0.000 1.487 556 N CA -0.128 52.531 53.050 -0.652 0.000 0.765 556 N CB 0.096 37.842 38.487 -1.235 0.000 1.384 556 N HN 0.907 nan 8.380 nan 0.000 0.530 557 N N 0.684 119.247 118.700 -0.228 0.000 2.192 557 N HA -0.252 4.478 4.740 -0.017 0.000 0.188 557 N C 1.372 176.842 175.510 -0.066 0.000 1.013 557 N CA 1.775 54.765 53.050 -0.100 0.000 0.863 557 N CB -0.106 38.365 38.487 -0.026 0.000 0.990 557 N HN 0.634 nan 8.380 nan 0.000 0.430 558 E N 0.693 120.851 120.200 -0.070 0.000 2.049 558 E HA -0.259 4.081 4.350 -0.017 0.000 0.198 558 E C 1.929 178.555 176.600 0.044 0.000 1.007 558 E CA 1.780 58.175 56.400 -0.009 0.000 0.809 558 E CB -0.533 29.165 29.700 -0.002 0.000 0.749 558 E HN 0.447 nan 8.360 nan 0.000 0.450 559 A N 0.411 123.250 122.820 0.031 0.000 1.940 559 A HA -0.212 4.098 4.320 -0.017 0.000 0.219 559 A C 2.505 180.188 177.584 0.165 0.000 1.176 559 A CA 1.563 53.717 52.037 0.194 0.000 0.631 559 A CB -0.979 18.041 19.000 0.032 0.000 0.814 559 A HN 0.615 nan 8.150 nan 0.000 0.446 560 C N -0.942 118.392 119.300 0.056 0.000 2.422 560 C HA -0.041 4.409 4.460 -0.017 0.000 0.279 560 C C 2.779 177.838 174.990 0.115 0.000 1.305 560 C CA 0.891 59.965 59.018 0.093 0.000 1.757 560 C CB -1.355 26.419 27.740 0.057 0.000 1.962 560 C HN 0.586 nan 8.230 nan 0.000 0.499 561 R N 0.712 121.268 120.500 0.093 0.000 2.075 561 R HA 0.081 4.411 4.340 -0.017 0.000 0.226 561 R C 2.083 178.441 176.300 0.097 0.000 1.114 561 R CA 1.038 57.190 56.100 0.087 0.000 0.972 561 R CB -0.365 29.970 30.300 0.058 0.000 0.869 561 R HN 0.474 nan 8.270 nan 0.000 0.437 562 I N 1.310 121.945 120.570 0.108 0.000 2.248 562 I HA -0.335 3.825 4.170 -0.017 0.000 0.248 562 I C 2.195 178.402 176.117 0.150 0.000 1.107 562 I CA 1.498 62.857 61.300 0.099 0.000 1.373 562 I CB -0.232 37.812 38.000 0.073 0.000 1.055 562 I HN 0.153 nan 8.210 nan 0.000 0.418 563 L N -0.668 120.677 121.223 0.203 0.000 2.072 563 L HA -0.194 4.136 4.340 -0.017 0.000 0.205 563 L C 2.489 179.487 176.870 0.214 0.000 1.079 563 L CA 0.632 55.609 54.840 0.229 0.000 0.752 563 L CB -0.520 41.665 42.059 0.210 0.000 0.906 563 L HN 0.243 nan 8.230 nan 0.000 0.436 564 L N -0.265 121.052 121.223 0.155 0.000 1.990 564 L HA -0.274 4.056 4.340 -0.017 0.000 0.213 564 L C 2.720 179.651 176.870 0.102 0.000 1.072 564 L CA 1.878 56.794 54.840 0.126 0.000 0.755 564 L CB -0.731 41.395 42.059 0.112 0.000 0.889 564 L HN 0.265 nan 8.230 nan 0.000 0.432 565 Q N -1.095 118.759 119.800 0.089 0.000 2.002 565 Q HA -0.303 4.027 4.340 -0.017 0.000 0.204 565 Q C 2.246 178.254 176.000 0.013 0.000 0.988 565 Q CA 2.485 58.312 55.803 0.040 0.000 0.843 565 Q CB -1.178 27.580 28.738 0.032 0.000 0.908 565 Q HN 0.714 nan 8.270 nan 0.000 0.420 566 Y N 1.355 121.653 120.300 -0.004 0.000 2.102 566 Y HA -0.273 4.274 4.550 -0.004 0.000 0.280 566 Y C 2.154 178.058 175.900 0.007 0.000 1.178 566 Y CA 1.624 59.756 58.100 0.053 0.000 1.146 566 Y CB -0.478 38.052 38.460 0.116 0.000 0.968 566 Y HN 0.031 nan 8.280 nan 0.000 0.504 567 L N 0.263 121.458 121.223 -0.046 0.000 1.994 567 L HA -0.271 4.058 4.340 -0.017 0.000 0.208 567 L C 2.911 179.566 176.870 -0.358 0.000 1.071 567 L CA 2.045 56.717 54.840 -0.281 0.000 0.745 567 L CB -1.223 40.668 42.059 -0.279 0.000 0.892 567 L HN 0.348 nan 8.230 nan 0.000 0.431 568 K N 0.074 120.375 120.400 -0.165 0.000 2.015 568 K HA -0.291 4.018 4.320 -0.017 0.000 0.216 568 K C 1.833 178.304 176.600 -0.215 0.000 1.052 568 K CA 2.264 58.512 56.287 -0.065 0.000 0.937 568 K CB -1.284 nan 32.500 nan 0.000 0.719 568 K HN 0.520 nan 8.250 nan 0.000 0.446 569 Q N -0.991 118.573 119.800 -0.394 0.000 2.364 569 Q HA -0.119 4.211 4.340 -0.017 0.000 0.207 569 Q C 2.136 177.706 176.000 -0.716 0.000 0.970 569 Q CA 1.341 56.734 55.803 -0.683 0.000 0.888 569 Q CB 0.139 28.182 28.738 -1.157 0.000 0.951 569 Q HN 0.803 nan 8.270 nan 0.000 0.469 570 E N -0.024 119.886 120.200 -0.483 0.000 2.140 570 E HA -0.053 4.287 4.350 -0.017 0.000 0.191 570 E C 1.928 178.566 176.600 0.064 0.000 0.973 570 E CA 0.778 57.084 56.400 -0.156 0.000 0.829 570 E CB -0.076 29.413 29.700 -0.352 0.000 0.781 570 E HN 0.042 nan 8.360 nan 0.000 0.466 571 S N -0.330 115.409 115.700 0.065 0.000 2.359 571 S HA -0.190 4.270 4.470 -0.017 0.000 0.222 571 S C 1.795 176.361 174.600 -0.056 0.000 1.038 571 S CA 1.531 59.695 58.200 -0.060 0.000 1.051 571 S CB -0.408 62.655 63.200 -0.227 0.000 0.944 571 S HN 0.303 nan 8.310 nan 0.000 0.433 572 I N 2.085 122.612 120.570 -0.073 0.000 2.069 572 I HA -0.234 3.926 4.170 -0.017 0.000 0.237 572 I C 2.375 178.482 176.117 -0.016 0.000 1.053 572 I CA 1.932 63.199 61.300 -0.055 0.000 1.311 572 I CB -0.551 37.399 38.000 -0.083 0.000 1.030 572 I HN 0.378 nan 8.210 nan 0.000 0.398 573 D N 0.226 120.625 120.400 -0.002 0.000 2.103 573 D HA -0.202 4.428 4.640 -0.017 0.000 0.190 573 D C 1.952 178.302 176.300 0.084 0.000 0.997 573 D CA 1.381 55.424 54.000 0.071 0.000 0.833 573 D CB 0.070 40.979 40.800 0.182 0.000 0.961 573 D HN 0.288 nan 8.370 nan 0.000 0.447 574 K N 0.041 120.506 120.400 0.109 0.000 2.400 574 K HA -0.006 4.304 4.320 -0.017 0.000 0.194 574 K C 1.469 178.115 176.600 0.077 0.000 1.033 574 K CA 0.347 56.698 56.287 0.106 0.000 1.021 574 K CB 0.478 33.061 32.500 0.138 0.000 0.808 574 K HN -0.076 nan 8.250 nan 0.000 0.505 575 K N 0.243 120.671 120.400 0.046 0.000 2.440 575 K HA 0.202 4.512 4.320 -0.017 0.000 0.207 575 K C 0.075 176.661 176.600 -0.023 0.000 1.112 575 K CA -0.090 56.195 56.287 -0.003 0.000 1.036 575 K CB 0.533 32.986 32.500 -0.079 0.000 0.935 575 K HN -0.018 nan 8.250 nan 0.000 0.564 576 R N 0.129 120.622 120.500 -0.012 0.000 3.847 576 R HA -0.187 4.143 4.340 -0.017 0.000 0.304 576 R C -0.577 175.705 176.300 -0.030 0.000 1.203 576 R CA 1.244 57.335 56.100 -0.015 0.000 0.835 576 R CB -1.737 28.560 30.300 -0.005 0.000 1.253 576 R HN -0.045 nan 8.270 nan 0.000 0.516 577 K N 0.486 120.856 120.400 -0.051 0.000 2.295 577 K HA 0.341 4.651 4.320 -0.017 0.000 0.239 577 K C -0.040 176.529 176.600 -0.052 0.000 0.991 577 K CA -0.961 55.291 56.287 -0.057 0.000 0.845 577 K CB 1.408 33.859 32.500 -0.081 0.000 1.197 577 K HN 0.313 nan 8.250 nan 0.000 0.441 578 E N 0.411 120.592 120.200 -0.033 0.000 2.338 578 E HA 0.209 4.549 4.350 -0.017 0.000 0.272 578 E C -0.839 175.786 176.600 0.041 0.000 1.029 578 E CA -0.532 55.864 56.400 -0.008 0.000 0.872 578 E CB 0.363 30.053 29.700 -0.017 0.000 1.015 578 E HN 0.403 nan 8.360 nan 0.000 0.417 579 F N 2.988 122.857 119.950 -0.134 0.000 2.421 579 F HA 0.098 4.594 4.527 -0.051 0.000 0.358 579 F C 0.083 175.818 175.800 -0.108 0.000 1.115 579 F CA -1.108 56.803 58.000 -0.149 0.000 1.160 579 F CB 0.615 39.529 39.000 -0.144 0.000 1.123 579 F HN 0.403 nan 8.300 nan 0.000 0.508 580 D N 4.002 124.084 120.400 -0.530 0.000 2.352 580 D HA 0.027 4.657 4.640 -0.017 0.000 0.245 580 D C 1.094 177.030 176.300 -0.608 0.000 1.224 580 D CA 0.151 53.910 54.000 -0.400 0.000 0.879 580 D CB 0.910 41.604 40.800 -0.176 0.000 1.057 580 D HN 0.650 nan 8.370 nan 0.000 0.491 581 T N 0.581 114.906 114.554 -0.382 0.000 3.219 581 T HA 0.068 4.408 4.350 -0.017 0.000 0.249 581 T C 0.618 175.409 174.700 0.152 0.000 1.099 581 T CA -0.497 61.474 62.100 -0.214 0.000 0.988 581 T CB -0.711 68.077 68.868 -0.133 0.000 0.999 581 T HN 0.228 nan 8.240 nan 0.000 0.550 582 N N 1.357 120.135 118.700 0.129 0.000 2.414 582 N HA 0.375 5.105 4.740 -0.017 0.000 0.268 582 N C 1.289 176.891 175.510 0.152 0.000 1.286 582 N CA 0.995 54.120 53.050 0.124 0.000 0.896 582 N CB -0.047 38.477 38.487 0.062 0.000 1.093 582 N HN 0.519 nan 8.380 nan 0.000 0.480 583 G N 2.027 110.888 108.800 0.100 0.000 2.199 583 G HA2 -0.286 3.664 3.960 -0.017 0.000 0.254 583 G HA3 -0.286 3.664 3.960 -0.017 0.000 0.254 583 G C -0.343 174.571 174.900 0.025 0.000 0.982 583 G CA -0.461 44.654 45.100 0.025 0.000 0.632 583 G HN 0.570 nan 8.290 nan 0.000 0.529 584 W N 2.517 123.827 121.300 0.018 0.000 2.446 584 W HA 0.573 5.232 4.660 -0.002 0.000 0.316 584 W C 0.852 177.417 176.519 0.078 0.000 1.376 584 W CA -0.049 57.325 57.345 0.049 0.000 1.300 584 W CB 0.523 29.996 29.460 0.022 0.000 1.351 584 W HN 0.197 nan 8.180 nan 0.000 0.530 585 Q N 4.427 124.395 119.800 0.280 0.000 2.312 585 Q HA 0.613 4.943 4.340 -0.017 0.000 0.263 585 Q C -0.665 175.565 176.000 0.384 0.000 0.995 585 Q CA -0.952 55.020 55.803 0.282 0.000 0.853 585 Q CB 2.088 30.954 28.738 0.213 0.000 1.300 585 Q HN 0.371 nan 8.270 nan 0.000 0.448 586 L N 3.682 125.117 121.223 0.354 0.000 2.346 586 L HA 0.763 5.093 4.340 -0.017 0.000 0.276 586 L C -0.598 176.493 176.870 0.369 0.000 1.006 586 L CA -0.929 54.081 54.840 0.283 0.000 0.817 586 L CB 0.663 42.838 42.059 0.193 0.000 1.272 586 L HN 0.716 nan 8.230 nan 0.000 0.421 587 F N -0.483 119.495 119.950 0.047 0.000 2.878 587 F HA 0.570 5.085 4.527 -0.019 0.000 0.322 587 F C -1.224 174.575 175.800 -0.002 0.000 1.154 587 F CA -0.885 57.121 58.000 0.010 0.000 0.896 587 F CB 1.006 40.004 39.000 -0.003 0.000 1.313 587 F HN 0.259 nan 8.300 nan 0.000 0.451 588 S N 0.610 116.412 115.700 0.169 0.000 2.593 588 S HA 0.582 5.042 4.470 -0.017 0.000 0.297 588 S C -1.100 173.597 174.600 0.162 0.000 1.112 588 S CA -1.111 57.146 58.200 0.096 0.000 1.043 588 S CB 1.568 64.849 63.200 0.136 0.000 1.054 588 S HN 0.502 nan 8.310 nan 0.000 0.516 589 K N 1.785 122.179 120.400 -0.011 0.000 2.185 589 K HA 0.374 4.684 4.320 -0.017 0.000 0.269 589 K C -0.411 176.208 176.600 0.031 0.000 0.987 589 K CA -0.600 55.685 56.287 -0.004 0.000 0.865 589 K CB 1.498 33.875 32.500 -0.205 0.000 1.090 589 K HN 0.434 nan 8.250 nan 0.000 0.450 590 K N 0.425 120.855 120.400 0.050 0.000 2.090 590 K HA 0.060 4.370 4.320 -0.017 0.000 0.250 590 K C 1.373 178.000 176.600 0.045 0.000 1.004 590 K CA -0.157 56.161 56.287 0.051 0.000 0.919 590 K CB 0.960 33.486 32.500 0.043 0.000 1.045 590 K HN 0.668 nan 8.250 nan 0.000 0.471 591 S N 0.364 116.093 115.700 0.049 0.000 2.440 591 S HA -0.210 4.250 4.470 -0.017 0.000 0.240 591 S C 1.604 176.233 174.600 0.048 0.000 1.014 591 S CA 1.239 59.470 58.200 0.052 0.000 0.980 591 S CB -0.155 63.072 63.200 0.045 0.000 0.775 591 S HN 0.699 nan 8.310 nan 0.000 0.499 592 Q N 1.328 121.151 119.800 0.038 0.000 2.398 592 Q HA 0.121 4.451 4.340 -0.017 0.000 0.204 592 Q C 1.379 177.398 176.000 0.033 0.000 0.932 592 Q CA 0.968 56.792 55.803 0.034 0.000 0.916 592 Q CB -0.521 28.233 28.738 0.026 0.000 1.024 592 Q HN 0.735 nan 8.270 nan 0.000 0.504 593 E N 1.352 121.570 120.200 0.030 0.000 2.274 593 E HA 0.105 4.445 4.350 -0.017 0.000 0.194 593 E C 0.932 177.544 176.600 0.019 0.000 0.996 593 E CA 0.741 57.156 56.400 0.025 0.000 0.840 593 E CB 0.222 29.937 29.700 0.025 0.000 0.772 593 E HN 0.534 nan 8.360 nan 0.000 0.491 594 I N -2.453 118.134 120.570 0.029 0.000 2.722 594 I HA 0.432 4.592 4.170 -0.017 0.000 0.295 594 I C -3.085 173.112 176.117 0.133 0.000 1.161 594 I CA -3.148 58.170 61.300 0.030 0.000 1.032 594 I CB 2.239 40.180 38.000 -0.098 0.000 1.244 594 I HN -0.345 nan 8.210 nan 0.000 0.421 595 P HA 0.104 nan 4.420 nan 0.000 0.265 595 P C -1.059 176.483 177.300 0.403 0.000 1.187 595 P CA 0.102 63.367 63.100 0.274 0.000 0.766 595 P CB 0.466 32.318 31.700 0.253 0.000 0.820 596 Q N 1.239 121.178 119.800 0.230 0.000 2.241 596 Q HA 0.272 4.602 4.340 -0.017 0.000 0.262 596 Q C 0.202 176.074 176.000 -0.214 0.000 1.014 596 Q CA -0.718 55.081 55.803 -0.006 0.000 0.885 596 Q CB 1.541 30.287 28.738 0.013 0.000 1.311 596 Q HN 0.523 nan 8.270 nan 0.000 0.461 597 Q N -1.186 118.281 119.800 -0.556 0.000 2.212 597 Q HA 0.496 4.825 4.340 -0.017 0.000 0.238 597 Q C 0.233 176.159 176.000 -0.124 0.000 0.955 597 Q CA -0.412 55.085 55.803 -0.509 0.000 0.906 597 Q CB 1.332 29.668 28.738 -0.670 0.000 1.215 597 Q HN 0.422 nan 8.270 nan 0.000 0.478 598 M N 0.649 120.236 119.600 -0.023 0.000 2.627 598 M HA 0.209 4.679 4.480 -0.017 0.000 0.236 598 M C -0.623 175.675 176.300 -0.003 0.000 1.483 598 M CA 0.357 55.658 55.300 0.002 0.000 1.139 598 M CB -0.139 32.480 32.600 0.032 0.000 1.399 598 M HN 0.847 nan 8.290 nan 0.000 0.549 599 N N 0.961 119.660 118.700 -0.001 0.000 2.406 599 N HA 0.445 5.175 4.740 -0.017 0.000 0.251 599 N C 1.155 176.607 175.510 -0.096 0.000 1.069 599 N CA 0.437 53.468 53.050 -0.032 0.000 0.947 599 N CB 1.236 39.700 38.487 -0.037 0.000 1.111 599 N HN 0.430 nan 8.380 nan 0.000 0.497 600 G N 1.394 110.153 108.800 -0.067 0.000 2.547 600 G HA2 -0.400 3.550 3.960 -0.017 0.000 0.221 600 G HA3 -0.400 3.550 3.960 -0.017 0.000 0.221 600 G C 1.635 176.128 174.900 -0.679 0.000 1.140 600 G CA 1.474 46.519 45.100 -0.091 0.000 0.760 600 G HN 0.615 nan 8.290 nan 0.000 0.583 601 S N 0.503 115.629 115.700 -0.958 0.000 2.442 601 S HA -0.088 4.372 4.470 -0.017 0.000 0.236 601 S C 1.560 175.691 174.600 -0.781 0.000 1.007 601 S CA 1.576 58.760 58.200 -1.693 0.000 0.965 601 S CB -0.181 62.293 63.200 -1.210 0.000 0.773 601 S HN 0.320 nan 8.310 nan 0.000 0.504 602 D N 1.605 121.796 120.400 -0.348 0.000 2.378 602 D HA 0.038 4.668 4.640 -0.017 0.000 0.227 602 D C 2.037 178.383 176.300 0.077 0.000 1.012 602 D CA 0.761 54.730 54.000 -0.050 0.000 0.905 602 D CB -0.577 40.345 40.800 0.203 0.000 0.895 602 D HN 0.741 nan 8.370 nan 0.000 0.532 603 C N -0.517 118.760 119.300 -0.039 0.000 2.401 603 C HA -0.047 4.403 4.460 -0.017 0.000 0.276 603 C C 2.748 177.793 174.990 0.091 0.000 1.233 603 C CA 0.748 59.825 59.018 0.098 0.000 1.753 603 C CB -1.297 26.560 27.740 0.195 0.000 2.029 603 C HN 0.298 nan 8.230 nan 0.000 0.478 604 G N 0.681 109.503 108.800 0.037 0.000 2.418 604 G HA2 -0.096 3.854 3.960 -0.017 0.000 0.217 604 G HA3 -0.096 3.854 3.960 -0.017 0.000 0.217 604 G C 1.594 176.326 174.900 -0.279 0.000 1.158 604 G CA 1.218 46.178 45.100 -0.233 0.000 0.771 604 G HN 0.425 nan 8.290 nan 0.000 0.545 605 M N 0.064 119.531 119.600 -0.222 0.000 2.080 605 M HA 0.035 4.504 4.480 -0.017 0.000 0.260 605 M C 2.379 178.433 176.300 -0.411 0.000 1.068 605 M CA 0.963 56.062 55.300 -0.334 0.000 1.109 605 M CB -1.362 31.083 32.600 -0.258 0.000 1.342 605 M HN 0.232 nan 8.290 nan 0.000 0.405 606 F N 0.640 120.376 119.950 -0.356 0.000 2.095 606 F HA -0.203 4.313 4.527 -0.018 0.000 0.298 606 F C 2.648 178.000 175.800 -0.747 0.000 1.104 606 F CA 1.763 59.434 58.000 -0.548 0.000 1.232 606 F CB -1.127 37.616 39.000 -0.428 0.000 0.987 606 F HN 0.196 nan 8.300 nan 0.000 0.475 607 A N -0.921 121.749 122.820 -0.250 0.000 1.883 607 A HA -0.237 4.073 4.320 -0.017 0.000 0.217 607 A C 2.355 179.831 177.584 -0.181 0.000 1.186 607 A CA 1.958 53.907 52.037 -0.147 0.000 0.624 607 A CB -1.541 17.410 19.000 -0.083 0.000 0.822 607 A HN 0.508 nan 8.150 nan 0.000 0.444 608 C N -0.679 118.445 119.300 -0.293 0.000 2.432 608 C HA -0.053 4.397 4.460 -0.017 0.000 0.277 608 C C 2.757 177.602 174.990 -0.241 0.000 1.249 608 C CA 1.300 60.157 59.018 -0.269 0.000 1.725 608 C CB -0.751 26.604 27.740 -0.642 0.000 2.028 608 C HN 0.503 nan 8.230 nan 0.000 0.477 609 K N 0.192 120.293 120.400 -0.497 0.000 2.097 609 K HA -0.067 4.243 4.320 -0.017 0.000 0.205 609 K C 1.647 178.205 176.600 -0.069 0.000 1.050 609 K CA 1.427 57.367 56.287 -0.579 0.000 0.938 609 K CB -0.841 30.839 32.500 -1.367 0.000 0.718 609 K HN 0.557 nan 8.250 nan 0.000 0.442 610 Y N 1.088 121.413 120.300 0.042 0.000 2.128 610 Y HA -0.170 4.369 4.550 -0.017 0.000 0.284 610 Y C 2.439 178.269 175.900 -0.118 0.000 1.154 610 Y CA 0.822 58.929 58.100 0.011 0.000 1.149 610 Y CB -1.218 37.163 38.460 -0.132 0.000 0.976 610 Y HN 0.060 nan 8.280 nan 0.000 0.505 611 A N -0.285 122.558 122.820 0.038 0.000 2.015 611 A HA -0.192 4.117 4.320 -0.017 0.000 0.219 611 A C 2.018 179.594 177.584 -0.013 0.000 1.163 611 A CA 1.727 53.746 52.037 -0.030 0.000 0.646 611 A CB -0.763 18.217 19.000 -0.033 0.000 0.806 611 A HN 0.447 nan 8.150 nan 0.000 0.448 612 D N -0.069 120.345 120.400 0.024 0.000 2.077 612 D HA -0.161 4.469 4.640 -0.017 0.000 0.193 612 D C 1.961 178.278 176.300 0.028 0.000 0.989 612 D CA 1.967 55.974 54.000 0.012 0.000 0.831 612 D CB -0.691 40.120 40.800 0.020 0.000 0.979 612 D HN 0.405 nan 8.370 nan 0.000 0.449 613 C N 0.281 119.633 119.300 0.085 0.000 2.398 613 C HA -0.126 4.324 4.460 -0.017 0.000 0.276 613 C C 2.962 177.984 174.990 0.054 0.000 1.222 613 C CA 0.532 59.614 59.018 0.107 0.000 1.746 613 C CB -1.327 26.529 27.740 0.192 0.000 2.039 613 C HN 0.426 nan 8.230 nan 0.000 0.470 614 I N 1.702 122.285 120.570 0.021 0.000 2.286 614 I HA -0.188 3.972 4.170 -0.017 0.000 0.248 614 I C 2.712 178.829 176.117 -0.000 0.000 1.115 614 I CA 2.125 63.420 61.300 -0.008 0.000 1.392 614 I CB -0.600 37.349 38.000 -0.085 0.000 1.065 614 I HN 0.535 nan 8.210 nan 0.000 0.418 615 T N -2.087 112.459 114.554 -0.014 0.000 2.995 615 T HA -0.086 4.254 4.350 -0.017 0.000 0.269 615 T C 1.657 176.353 174.700 -0.007 0.000 1.091 615 T CA 0.737 62.826 62.100 -0.018 0.000 1.128 615 T CB -0.221 68.616 68.868 -0.053 0.000 0.891 615 T HN 0.226 nan 8.240 nan 0.000 0.492 616 K N 0.913 121.315 120.400 0.003 0.000 2.444 616 K HA 0.090 4.400 4.320 -0.017 0.000 0.193 616 K C 0.018 176.632 176.600 0.023 0.000 1.024 616 K CA 0.209 56.504 56.287 0.012 0.000 1.077 616 K CB 0.137 32.649 32.500 0.021 0.000 0.833 616 K HN 0.149 nan 8.250 nan 0.000 0.517 617 D N 1.386 121.802 120.400 0.028 0.000 2.751 617 D HA -0.186 4.443 4.640 -0.017 0.000 0.233 617 D C -0.633 175.690 176.300 0.038 0.000 1.149 617 D CA 0.957 54.978 54.000 0.035 0.000 0.682 617 D CB -0.344 40.475 40.800 0.032 0.000 1.068 617 D HN 0.102 nan 8.370 nan 0.000 0.429 618 R N 0.300 120.828 120.500 0.046 0.000 2.604 618 R HA 0.483 4.813 4.340 -0.017 0.000 0.287 618 R C -2.074 174.265 176.300 0.065 0.000 0.970 618 R CA -1.678 54.454 56.100 0.053 0.000 0.946 618 R CB 0.654 30.991 30.300 0.063 0.000 1.127 618 R HN -0.002 nan 8.270 nan 0.000 0.473 619 P HA 0.166 nan 4.420 nan 0.000 0.271 619 P C -0.071 177.277 177.300 0.081 0.000 1.218 619 P CA -0.160 62.976 63.100 0.060 0.000 0.780 619 P CB 0.589 32.315 31.700 0.044 0.000 0.901 620 I N 3.559 124.164 120.570 0.059 0.000 2.471 620 I HA -0.054 4.106 4.170 -0.017 0.000 0.294 620 I C 1.679 177.760 176.117 -0.061 0.000 1.123 620 I CA 0.072 61.383 61.300 0.019 0.000 1.336 620 I CB -0.245 37.729 38.000 -0.043 0.000 1.430 620 I HN 0.379 nan 8.210 nan 0.000 0.533 621 N N 7.162 125.895 118.700 0.056 0.000 2.482 621 N HA -0.048 4.682 4.740 -0.017 0.000 0.179 621 N C 0.561 176.196 175.510 0.208 0.000 1.039 621 N CA 0.147 53.268 53.050 0.119 0.000 0.884 621 N CB -0.354 38.227 38.487 0.157 0.000 1.113 621 N HN 0.423 nan 8.380 nan 0.000 0.440 622 F N 1.904 122.096 119.950 0.404 0.000 2.456 622 F HA 0.543 5.060 4.527 -0.018 0.000 0.306 622 F C 0.895 176.996 175.800 0.501 0.000 1.278 622 F CA -0.485 57.880 58.000 0.608 0.000 1.264 622 F CB -0.275 39.120 39.000 0.659 0.000 1.253 622 F HN 0.136 nan 8.300 nan 0.000 0.554 623 T N -3.057 111.923 114.554 0.711 0.000 2.696 623 T HA 0.261 4.601 4.350 -0.017 0.000 0.291 623 T C 0.452 175.332 174.700 0.300 0.000 1.095 623 T CA -0.259 62.045 62.100 0.340 0.000 1.026 623 T CB 1.254 70.185 68.868 0.106 0.000 1.390 623 T HN 0.777 nan 8.240 nan 0.000 0.513 624 Q N 0.350 120.341 119.800 0.318 0.000 2.152 624 Q HA -0.122 4.208 4.340 -0.017 0.000 0.206 624 Q C 2.401 178.438 176.000 0.062 0.000 0.985 624 Q CA 2.438 58.440 55.803 0.332 0.000 0.863 624 Q CB -1.065 27.878 28.738 0.342 0.000 0.904 624 Q HN 0.644 nan 8.270 nan 0.000 0.422 625 Q N -0.996 118.746 119.800 -0.097 0.000 2.364 625 Q HA -0.144 4.186 4.340 -0.017 0.000 0.209 625 Q C 1.463 177.298 176.000 -0.275 0.000 0.977 625 Q CA 1.656 57.339 55.803 -0.199 0.000 0.885 625 Q CB -0.590 27.995 28.738 -0.254 0.000 0.941 625 Q HN 0.855 nan 8.270 nan 0.000 0.464 626 H N -1.142 117.807 119.070 -0.201 0.000 2.547 626 H HA 0.169 4.714 4.556 -0.017 0.000 0.266 626 H C 1.848 176.823 175.328 -0.587 0.000 0.988 626 H CA 0.349 56.057 56.048 -0.567 0.000 1.147 626 H CB 0.205 29.421 29.762 -0.911 0.000 1.365 626 H HN 0.194 nan 8.280 nan 0.000 0.589 627 M N 0.409 119.911 119.600 -0.164 0.000 2.099 627 M HA -0.037 4.433 4.480 -0.017 0.000 0.262 627 M C -0.673 175.585 176.300 -0.069 0.000 1.067 627 M CA 1.046 56.296 55.300 -0.084 0.000 1.124 627 M CB -1.620 30.964 32.600 -0.026 0.000 1.353 627 M HN 0.149 nan 8.290 nan 0.000 0.410 628 P HA -0.201 nan 4.420 nan 0.000 0.217 628 P C 1.549 178.837 177.300 -0.020 0.000 1.148 628 P CA 1.300 64.382 63.100 -0.029 0.000 0.828 628 P CB -0.359 31.331 31.700 -0.018 0.000 0.783 629 Y N -1.540 118.631 120.300 -0.216 0.000 2.286 629 Y HA -0.084 4.456 4.550 -0.017 0.000 0.293 629 Y C 1.871 177.663 175.900 -0.181 0.000 1.124 629 Y CA 1.162 59.117 58.100 -0.243 0.000 1.178 629 Y CB -0.801 37.425 38.460 -0.389 0.000 1.010 629 Y HN -0.218 nan 8.280 nan 0.000 0.536 630 F N 1.134 120.885 119.950 -0.332 0.000 2.234 630 F HA -0.066 4.451 4.527 -0.016 0.000 0.299 630 F C 2.310 177.879 175.800 -0.384 0.000 1.087 630 F CA 1.218 58.927 58.000 -0.485 0.000 1.340 630 F CB -0.676 38.054 39.000 -0.449 0.000 1.031 630 F HN 0.048 nan 8.300 nan 0.000 0.500 631 R N 0.132 120.590 120.500 -0.071 0.000 2.073 631 R HA -0.096 4.234 4.340 -0.017 0.000 0.229 631 R C 2.164 178.450 176.300 -0.023 0.000 1.120 631 R CA 1.144 57.211 56.100 -0.056 0.000 0.967 631 R CB -0.287 30.005 30.300 -0.013 0.000 0.862 631 R HN 0.196 nan 8.270 nan 0.000 0.436 632 K N 0.414 120.790 120.400 -0.039 0.000 2.026 632 K HA -0.172 4.138 4.320 -0.017 0.000 0.208 632 K C 2.222 178.772 176.600 -0.083 0.000 1.048 632 K CA 1.309 57.583 56.287 -0.023 0.000 0.929 632 K CB -0.158 32.326 32.500 -0.027 0.000 0.713 632 K HN 0.069 nan 8.250 nan 0.000 0.439 633 R N 1.063 121.425 120.500 -0.231 0.000 2.105 633 R HA -0.101 4.228 4.340 -0.017 0.000 0.239 633 R C 2.291 178.594 176.300 0.005 0.000 1.135 633 R CA 1.454 57.438 56.100 -0.193 0.000 0.967 633 R CB -0.100 29.932 30.300 -0.447 0.000 0.861 633 R HN 0.193 nan 8.270 nan 0.000 0.442 634 M N 0.048 119.612 119.600 -0.060 0.000 2.200 634 M HA -0.104 4.366 4.480 -0.017 0.000 0.265 634 M C 1.777 178.088 176.300 0.018 0.000 1.066 634 M CA 1.198 56.481 55.300 -0.028 0.000 1.127 634 M CB 0.201 32.690 32.600 -0.185 0.000 1.379 634 M HN 0.095 nan 8.290 nan 0.000 0.420 635 V N 0.106 120.007 119.914 -0.022 0.000 2.231 635 V HA -0.349 3.761 4.120 -0.017 0.000 0.250 635 V C 1.916 177.999 176.094 -0.019 0.000 1.058 635 V CA 2.682 64.931 62.300 -0.084 0.000 1.022 635 V CB -1.085 30.599 31.823 -0.232 0.000 0.640 635 V HN 0.804 nan 8.190 nan 0.000 0.445 636 W N 0.864 122.109 121.300 -0.093 0.000 2.335 636 W HA -0.197 4.453 4.660 -0.017 0.000 0.311 636 W C 2.551 179.129 176.519 0.099 0.000 1.213 636 W CA 2.222 59.567 57.345 -0.001 0.000 1.274 636 W CB -0.160 29.263 29.460 -0.061 0.000 1.148 636 W HN 0.293 nan 8.180 nan 0.000 0.498 637 E N -0.089 120.328 120.200 0.361 0.000 2.077 637 E HA -0.252 4.088 4.350 -0.017 0.000 0.193 637 E C 2.160 178.832 176.600 0.120 0.000 0.989 637 E CA 1.734 58.306 56.400 0.287 0.000 0.800 637 E CB -0.500 29.392 29.700 0.319 0.000 0.746 637 E HN 0.364 nan 8.360 nan 0.000 0.452 638 I N 0.981 121.611 120.570 0.099 0.000 2.179 638 I HA -0.289 3.871 4.170 -0.017 0.000 0.242 638 I C 2.259 178.321 176.117 -0.092 0.000 1.088 638 I CA 1.037 62.384 61.300 0.079 0.000 1.357 638 I CB -0.136 37.844 38.000 -0.034 0.000 1.051 638 I HN 0.122 nan 8.210 nan 0.000 0.409 639 L N -0.414 120.677 121.223 -0.220 0.000 2.261 639 L HA -0.251 4.079 4.340 -0.017 0.000 0.216 639 L C 1.806 178.366 176.870 -0.517 0.000 1.114 639 L CA 1.387 55.998 54.840 -0.383 0.000 0.777 639 L CB -0.666 41.111 42.059 -0.472 0.000 0.910 639 L HN 0.377 nan 8.230 nan 0.000 0.440 640 H N -1.958 116.859 119.070 -0.422 0.000 2.827 640 H HA 0.239 4.785 4.556 -0.017 0.000 0.269 640 H C 0.381 175.598 175.328 -0.186 0.000 1.031 640 H CA -0.350 55.452 56.048 -0.409 0.000 1.202 640 H CB 0.507 29.804 29.762 -0.774 0.000 1.511 640 H HN -0.028 nan 8.280 nan 0.000 0.517 641 R N 0.224 120.741 120.500 0.027 0.000 3.641 641 R HA -0.184 4.145 4.340 -0.017 0.000 0.286 641 R C -0.719 175.634 176.300 0.088 0.000 1.153 641 R CA 0.532 56.701 56.100 0.116 0.000 0.775 641 R CB -0.966 29.367 30.300 0.055 0.000 1.215 641 R HN 0.139 nan 8.270 nan 0.000 0.474 642 K N 0.904 121.365 120.400 0.101 0.000 2.507 642 K HA 0.377 4.687 4.320 -0.017 0.000 0.252 642 K C -0.753 175.967 176.600 0.200 0.000 0.943 642 K CA -0.576 55.790 56.287 0.133 0.000 0.808 642 K CB 1.099 33.689 32.500 0.150 0.000 1.142 642 K HN 0.099 nan 8.250 nan 0.000 0.426 643 L N 5.560 126.862 121.223 0.132 0.000 2.349 643 L HA 0.401 4.730 4.340 -0.017 0.000 0.275 643 L C 0.240 177.189 176.870 0.133 0.000 1.115 643 L CA -0.694 54.221 54.840 0.125 0.000 0.820 643 L CB 0.561 42.639 42.059 0.031 0.000 1.135 643 L HN 0.502 nan 8.230 nan 0.000 0.445 644 L N 0.000 121.303 121.223 0.133 0.000 2.949 644 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 644 L CA 0.000 54.886 54.840 0.077 0.000 0.813 644 L CB 0.000 42.069 42.059 0.016 0.000 0.961 644 L HN 0.000 nan 8.230 nan 0.000 0.502