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 2v4m_1_C DATA FIRST_RESID 339 DATA SEQUENCE FSSFMQKEIF EQPESVVNTM RGRVNFDDYT VNLGGLKDHI KEIQRCRRLI DATA SEQUENCE LIACGTSYHA GVATRQVLEE LTELPVMVEL ASDFLDRNTP VFRDDVCFFL DATA SEQUENCE SQSGETADTL MGLRYCKERG ALTVGITNTV GSSISRETDC GVHINAGPEI DATA SEQUENCE GVASTKAYTS QFVSLVMFAL MMCDDRISMQ ERRKEIMLGL KRLPDLIKEV DATA SEQUENCE LSMDDEIQKL ATELYHQKSV LIMGRGYHYA TCLEGALKIK EITYMHSEGI DATA SEQUENCE LAGELKHGPL ALVDKLMPVI MIIMRDHTYA KCQNALQQVV ARQGRPVVIC DATA SEQUENCE DKEDTETIKN TKRTIKVPHS VDCLQGILSV IPLQLLAFHL AVLRGYDVDF DATA SEQUENCE PR 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 339 F HA 0.000 nan 4.527 nan 0.000 0.279 339 F C 0.000 175.736 175.800 -0.107 0.000 0.967 339 F CA 0.000 57.910 58.000 -0.150 0.000 1.383 339 F CB 0.000 38.886 39.000 -0.191 0.000 1.145 340 S N -0.099 115.695 115.700 0.156 0.000 2.447 340 S HA 0.042 4.512 4.470 0.000 0.000 0.233 340 S C 0.355 175.031 174.600 0.127 0.000 1.006 340 S CA 0.936 59.217 58.200 0.135 0.000 0.957 340 S CB -0.320 63.004 63.200 0.206 0.000 0.773 340 S HN 0.654 nan 8.310 nan 0.000 0.507 341 S N -0.922 114.842 115.700 0.107 0.000 2.565 341 S HA 0.585 5.055 4.470 0.000 0.000 0.269 341 S C 0.046 174.611 174.600 -0.058 0.000 1.153 341 S CA -0.838 57.402 58.200 0.067 0.000 0.835 341 S CB 0.200 63.541 63.200 0.235 0.000 1.122 341 S HN -0.044 nan 8.310 nan 0.000 0.462 342 F N 1.042 121.007 119.950 0.025 0.000 2.161 342 F HA -0.045 4.482 4.527 0.000 0.000 0.300 342 F C 2.547 178.283 175.800 -0.107 0.000 1.089 342 F CA 1.915 59.890 58.000 -0.041 0.000 1.282 342 F CB -0.329 38.650 39.000 -0.037 0.000 1.010 342 F HN 0.640 nan 8.300 nan 0.000 0.485 343 M N -0.154 119.506 119.600 0.100 0.000 2.067 343 M HA -0.300 4.180 4.480 0.000 0.000 0.260 343 M C 2.431 178.605 176.300 -0.209 0.000 1.069 343 M CA 1.930 57.221 55.300 -0.015 0.000 1.117 343 M CB -0.418 32.219 32.600 0.062 0.000 1.334 343 M HN 0.229 nan 8.290 nan 0.000 0.407 344 Q N 0.336 119.891 119.800 -0.410 0.000 2.084 344 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 344 Q C 2.028 177.677 176.000 -0.585 0.000 0.978 344 Q CA 2.155 57.584 55.803 -0.624 0.000 0.844 344 Q CB -0.195 28.061 28.738 -0.804 0.000 0.898 344 Q HN 0.492 nan 8.270 nan 0.000 0.426 345 K N 0.327 120.254 120.400 -0.788 0.000 2.032 345 K HA -0.239 4.081 4.320 0.000 0.000 0.209 345 K C 1.687 178.011 176.600 -0.461 0.000 1.048 345 K CA 1.946 57.585 56.287 -1.080 0.000 0.927 345 K CB -0.048 32.111 32.500 -0.569 0.000 0.712 345 K HN 0.285 nan 8.250 nan 0.000 0.441 346 E N 0.391 120.452 120.200 -0.232 0.000 2.150 346 E HA -0.130 4.220 4.350 0.000 0.000 0.193 346 E C 2.050 178.583 176.600 -0.111 0.000 0.985 346 E CA 1.182 57.516 56.400 -0.110 0.000 0.814 346 E CB -0.025 29.649 29.700 -0.043 0.000 0.752 346 E HN 0.378 nan 8.360 nan 0.000 0.466 347 I N -0.061 120.424 120.570 -0.142 0.000 2.252 347 I HA -0.228 3.942 4.170 0.000 0.000 0.245 347 I C 1.655 177.657 176.117 -0.191 0.000 1.102 347 I CA 1.119 62.326 61.300 -0.155 0.000 1.385 347 I CB -0.117 37.767 38.000 -0.195 0.000 1.064 347 I HN 0.076 nan 8.210 nan 0.000 0.414 348 F N 0.564 120.350 119.950 -0.274 0.000 2.661 348 F HA -0.084 4.444 4.527 0.000 0.000 0.298 348 F C 2.358 178.082 175.800 -0.126 0.000 1.137 348 F CA 0.688 58.580 58.000 -0.179 0.000 1.454 348 F CB -0.153 38.739 39.000 -0.180 0.000 1.103 348 F HN 0.081 nan 8.300 nan 0.000 0.577 349 E N 0.164 120.355 120.200 -0.015 0.000 2.482 349 E HA -0.159 4.191 4.350 0.000 0.000 0.196 349 E C 1.814 178.405 176.600 -0.016 0.000 1.047 349 E CA 0.261 56.657 56.400 -0.006 0.000 0.869 349 E CB 0.063 29.746 29.700 -0.028 0.000 0.836 349 E HN 0.536 nan 8.360 nan 0.000 0.520 350 Q N -0.072 119.699 119.800 -0.047 0.000 2.124 350 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 350 Q C -0.846 175.126 176.000 -0.046 0.000 0.977 350 Q CA 1.428 57.198 55.803 -0.055 0.000 0.850 350 Q CB -0.605 28.084 28.738 -0.082 0.000 0.901 350 Q HN 0.350 nan 8.270 nan 0.000 0.429 351 P HA -0.161 nan 4.420 nan 0.000 0.218 351 P C 0.459 177.752 177.300 -0.011 0.000 1.148 351 P CA 1.335 64.418 63.100 -0.028 0.000 0.822 351 P CB 0.121 31.813 31.700 -0.013 0.000 0.784 352 E N -0.687 119.514 120.200 0.003 0.000 2.060 352 E HA -0.086 4.264 4.350 0.000 0.000 0.189 352 E C 2.205 178.810 176.600 0.008 0.000 0.974 352 E CA 1.389 57.797 56.400 0.013 0.000 0.808 352 E CB -0.902 28.814 29.700 0.027 0.000 0.768 352 E HN 0.246 nan 8.360 nan 0.000 0.453 353 S N 0.312 116.011 115.700 -0.002 0.000 2.382 353 S HA -0.136 4.334 4.470 0.000 0.000 0.228 353 S C 2.176 176.766 174.600 -0.015 0.000 1.027 353 S CA 1.004 59.198 58.200 -0.009 0.000 0.991 353 S CB -0.645 62.546 63.200 -0.016 0.000 0.823 353 S HN 0.061 nan 8.310 nan 0.000 0.469 354 V N 1.669 121.571 119.914 -0.021 0.000 2.407 354 V HA -0.123 3.997 4.120 0.000 0.000 0.248 354 V C 2.634 178.735 176.094 0.012 0.000 1.055 354 V CA 1.575 63.863 62.300 -0.021 0.000 1.049 354 V CB -0.660 31.137 31.823 -0.044 0.000 0.662 354 V HN 0.470 nan 8.190 nan 0.000 0.455 355 V N 0.384 120.310 119.914 0.020 0.000 2.358 355 V HA -0.208 3.912 4.120 0.000 0.000 0.246 355 V C 2.318 178.441 176.094 0.050 0.000 1.047 355 V CA 1.960 64.291 62.300 0.052 0.000 1.035 355 V CB -0.833 31.015 31.823 0.042 0.000 0.658 355 V HN 0.553 nan 8.190 nan 0.000 0.452 356 N N 0.277 118.993 118.700 0.026 0.000 2.104 356 N HA -0.152 4.588 4.740 0.000 0.000 0.190 356 N C 1.918 177.428 175.510 0.001 0.000 1.024 356 N CA 2.017 55.077 53.050 0.016 0.000 0.853 356 N CB -0.662 37.829 38.487 0.007 0.000 1.008 356 N HN 0.448 nan 8.380 nan 0.000 0.424 357 T N 1.175 115.722 114.554 -0.010 0.000 2.788 357 T HA -0.029 4.321 4.350 0.000 0.000 0.268 357 T C 1.844 176.545 174.700 0.002 0.000 1.044 357 T CA 0.997 63.083 62.100 -0.023 0.000 1.139 357 T CB -0.089 68.764 68.868 -0.025 0.000 0.867 357 T HN 0.258 nan 8.240 nan 0.000 0.454 358 M N 0.156 119.774 119.600 0.030 0.000 2.595 358 M HA 0.108 4.588 4.480 0.000 0.000 0.248 358 M C 0.661 176.962 176.300 0.002 0.000 1.119 358 M CA 0.321 55.640 55.300 0.032 0.000 1.079 358 M CB 0.079 32.748 32.600 0.116 0.000 1.472 358 M HN -0.061 nan 8.290 nan 0.000 0.501 359 R N 1.087 121.599 120.500 0.020 0.000 2.449 359 R HA 0.136 4.476 4.340 0.000 0.000 0.296 359 R C 1.018 177.314 176.300 -0.007 0.000 1.047 359 R CA 0.855 56.964 56.100 0.015 0.000 1.018 359 R CB 0.139 30.457 30.300 0.030 0.000 0.962 359 R HN 0.531 nan 8.270 nan 0.000 0.428 360 G N 2.742 111.527 108.800 -0.026 0.000 2.162 360 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 360 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 360 G C 0.755 175.627 174.900 -0.047 0.000 0.976 360 G CA 0.695 45.778 45.100 -0.029 0.000 0.655 360 G HN 0.660 nan 8.290 nan 0.000 0.533 361 R N -1.623 118.829 120.500 -0.080 0.000 2.493 361 R HA 0.334 4.674 4.340 0.000 0.000 0.177 361 R C 0.646 176.856 176.300 -0.149 0.000 0.861 361 R CA 0.489 56.541 56.100 -0.079 0.000 1.083 361 R CB 0.610 30.886 30.300 -0.040 0.000 1.328 361 R HN 0.246 nan 8.270 nan 0.000 0.615 362 V N 3.060 122.817 119.914 -0.262 0.000 2.498 362 V HA 0.167 4.287 4.120 0.000 0.000 0.279 362 V C -0.433 175.277 176.094 -0.639 0.000 1.048 362 V CA -0.689 61.341 62.300 -0.451 0.000 0.967 362 V CB 1.273 32.712 31.823 -0.640 0.000 0.988 362 V HN 0.200 nan 8.190 nan 0.000 0.473 363 N N 3.880 122.312 118.700 -0.446 0.000 2.609 363 N HA 0.290 5.030 4.740 0.000 0.000 0.234 363 N C 0.188 175.501 175.510 -0.328 0.000 1.001 363 N CA -0.511 52.324 53.050 -0.359 0.000 0.926 363 N CB 0.588 38.954 38.487 -0.202 0.000 1.130 363 N HN 0.440 nan 8.380 nan 0.000 0.510 364 F N 0.646 120.546 119.950 -0.085 0.000 2.699 364 F HA 0.081 4.608 4.527 0.000 0.000 0.298 364 F C 1.546 177.177 175.800 -0.282 0.000 1.154 364 F CA 0.279 58.231 58.000 -0.080 0.000 1.457 364 F CB 0.260 39.250 39.000 -0.017 0.000 1.106 364 F HN 0.388 nan 8.300 nan 0.000 0.585 365 D N -0.588 119.673 120.400 -0.232 0.000 2.323 365 D HA -0.017 4.623 4.640 0.000 0.000 0.218 365 D C 0.792 176.658 176.300 -0.723 0.000 0.973 365 D CA 0.949 54.727 54.000 -0.370 0.000 0.890 365 D CB -0.057 40.651 40.800 -0.154 0.000 1.011 365 D HN 0.287 nan 8.370 nan 0.000 0.499 366 D N -1.143 118.906 120.400 -0.585 0.000 2.433 366 D HA 0.091 4.731 4.640 0.000 0.000 0.211 366 D C -0.542 175.570 176.300 -0.313 0.000 1.114 366 D CA -0.198 53.526 54.000 -0.458 0.000 0.837 366 D CB 0.218 40.908 40.800 -0.182 0.000 0.984 366 D HN 0.111 nan 8.370 nan 0.000 0.505 367 Y N -0.022 120.277 120.300 -0.000 0.000 3.233 367 Y HA -0.263 4.287 4.550 -0.000 0.000 0.201 367 Y C 0.016 175.898 175.900 -0.030 0.000 1.486 367 Y CA 0.250 58.348 58.100 -0.004 0.000 1.326 367 Y CB -2.594 35.874 38.460 0.013 0.000 1.460 367 Y HN 0.039 nan 8.280 nan 0.000 0.512 368 T N -2.786 111.773 114.554 0.009 0.000 2.908 368 T HA 0.873 5.223 4.350 0.000 0.000 0.290 368 T C -0.479 174.188 174.700 -0.054 0.000 1.034 368 T CA -0.945 61.146 62.100 -0.016 0.000 1.010 368 T CB 2.581 71.428 68.868 -0.035 0.000 1.068 368 T HN 0.125 nan 8.240 nan 0.000 0.481 369 V N 2.505 122.394 119.914 -0.041 0.000 2.495 369 V HA 0.643 4.763 4.120 0.000 0.000 0.298 369 V C -0.570 175.505 176.094 -0.032 0.000 1.031 369 V CA -0.857 61.414 62.300 -0.049 0.000 0.871 369 V CB 1.664 33.469 31.823 -0.030 0.000 0.988 369 V HN 1.029 nan 8.190 nan 0.000 0.432 370 N N 4.059 122.741 118.700 -0.030 0.000 2.448 370 N HA 0.519 5.259 4.740 0.000 0.000 0.279 370 N C -1.307 174.212 175.510 0.015 0.000 1.025 370 N CA -0.396 52.651 53.050 -0.006 0.000 0.898 370 N CB 1.288 39.767 38.487 -0.014 0.000 1.303 370 N HN 0.613 nan 8.380 nan 0.000 0.495 371 L N 3.101 124.353 121.223 0.048 0.000 2.272 371 L HA 0.429 4.769 4.340 0.000 0.000 0.284 371 L C 1.671 178.585 176.870 0.073 0.000 1.045 371 L CA -0.658 54.225 54.840 0.073 0.000 0.842 371 L CB 1.368 43.501 42.059 0.124 0.000 1.224 371 L HN 0.779 nan 8.230 nan 0.000 0.430 372 G N 2.166 110.999 108.800 0.055 0.000 2.422 372 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 372 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 372 G C 1.439 176.377 174.900 0.065 0.000 1.146 372 G CA 0.827 45.957 45.100 0.051 0.000 0.769 372 G HN 0.797 nan 8.290 nan 0.000 0.547 373 G N 0.680 109.522 108.800 0.071 0.000 2.499 373 G HA2 -0.115 3.845 3.960 0.000 0.000 0.221 373 G HA3 -0.115 3.845 3.960 0.000 0.000 0.221 373 G C 1.412 176.366 174.900 0.089 0.000 1.109 373 G CA 0.548 45.691 45.100 0.072 0.000 0.749 373 G HN 0.466 nan 8.290 nan 0.000 0.568 374 L N -0.285 121.004 121.223 0.110 0.000 2.741 374 L HA 0.282 4.622 4.340 0.000 0.000 0.237 374 L C 2.182 179.143 176.870 0.152 0.000 1.178 374 L CA -0.141 54.786 54.840 0.145 0.000 0.973 374 L CB 0.151 42.320 42.059 0.183 0.000 1.255 374 L HN 0.159 nan 8.230 nan 0.000 0.498 375 K N 0.983 121.451 120.400 0.114 0.000 2.032 375 K HA -0.167 4.153 4.320 0.000 0.000 0.209 375 K C 0.969 177.598 176.600 0.049 0.000 1.048 375 K CA 1.649 57.979 56.287 0.072 0.000 0.927 375 K CB 0.226 32.755 32.500 0.048 0.000 0.712 375 K HN 0.264 nan 8.250 nan 0.000 0.441 376 D N -0.940 119.485 120.400 0.041 0.000 2.319 376 D HA 0.003 4.643 4.640 0.000 0.000 0.230 376 D C 0.297 176.399 176.300 -0.331 0.000 1.094 376 D CA 0.578 54.507 54.000 -0.120 0.000 0.856 376 D CB 0.396 41.098 40.800 -0.164 0.000 0.915 376 D HN 0.418 nan 8.370 nan 0.000 0.517 377 H N -1.121 117.967 119.070 0.030 0.000 3.535 377 H HA 0.171 4.727 4.556 0.000 0.000 0.260 377 H C 1.502 176.865 175.328 0.057 0.000 1.173 377 H CA -0.307 55.762 56.048 0.034 0.000 1.168 377 H CB 0.780 30.554 29.762 0.021 0.000 1.568 377 H HN -0.082 nan 8.280 nan 0.000 0.602 378 I N 1.579 122.246 120.570 0.162 0.000 2.264 378 I HA -0.226 3.944 4.170 0.000 0.000 0.248 378 I C 1.780 177.961 176.117 0.106 0.000 1.111 378 I CA 1.689 63.077 61.300 0.147 0.000 1.382 378 I CB -0.084 37.982 38.000 0.109 0.000 1.060 378 I HN 0.074 nan 8.210 nan 0.000 0.418 379 K N -0.010 120.431 120.400 0.069 0.000 2.002 379 K HA -0.217 4.103 4.320 0.000 0.000 0.209 379 K C 2.141 178.778 176.600 0.061 0.000 1.048 379 K CA 1.952 58.267 56.287 0.047 0.000 0.930 379 K CB -0.296 32.218 32.500 0.022 0.000 0.714 379 K HN 0.422 nan 8.250 nan 0.000 0.438 380 E N 0.718 120.961 120.200 0.071 0.000 2.077 380 E HA -0.167 4.183 4.350 0.000 0.000 0.193 380 E C 2.071 178.735 176.600 0.106 0.000 0.989 380 E CA 0.971 57.420 56.400 0.082 0.000 0.800 380 E CB -0.070 29.686 29.700 0.094 0.000 0.746 380 E HN 0.253 nan 8.360 nan 0.000 0.452 381 I N 0.969 121.624 120.570 0.141 0.000 2.208 381 I HA -0.325 3.845 4.170 0.000 0.000 0.245 381 I C 2.357 178.576 176.117 0.170 0.000 1.097 381 I CA 1.281 62.691 61.300 0.183 0.000 1.363 381 I CB -0.219 37.941 38.000 0.267 0.000 1.051 381 I HN 0.146 nan 8.210 nan 0.000 0.413 382 Q N 0.150 120.023 119.800 0.121 0.000 2.291 382 Q HA -0.117 4.223 4.340 0.000 0.000 0.205 382 Q C 1.984 178.022 176.000 0.063 0.000 0.970 382 Q CA 0.925 56.773 55.803 0.075 0.000 0.876 382 Q CB 0.055 28.817 28.738 0.040 0.000 0.935 382 Q HN 0.475 nan 8.270 nan 0.000 0.455 383 R N -1.078 119.463 120.500 0.068 0.000 2.300 383 R HA 0.146 4.486 4.340 0.000 0.000 0.199 383 R C 0.463 176.801 176.300 0.064 0.000 0.920 383 R CA -0.270 55.862 56.100 0.055 0.000 1.046 383 R CB 0.329 30.657 30.300 0.046 0.000 0.984 383 R HN 0.140 nan 8.270 nan 0.000 0.493 384 C N 0.691 120.044 119.300 0.088 0.000 2.649 384 C HA 0.216 4.676 4.460 0.000 0.000 0.377 384 C C 1.784 176.825 174.990 0.086 0.000 1.321 384 C CA -0.410 58.664 59.018 0.093 0.000 2.368 384 C CB 0.741 28.552 27.740 0.119 0.000 2.597 384 C HN 0.419 nan 8.230 nan 0.000 0.678 385 R N 0.423 120.971 120.500 0.079 0.000 2.437 385 R HA 0.235 4.575 4.340 0.000 0.000 0.257 385 R C 0.339 176.679 176.300 0.068 0.000 0.927 385 R CA 0.147 56.282 56.100 0.058 0.000 1.078 385 R CB 0.209 30.527 30.300 0.030 0.000 1.161 385 R HN 0.710 nan 8.270 nan 0.000 0.529 386 R N 0.221 120.780 120.500 0.098 0.000 2.604 386 R HA 0.321 4.661 4.340 0.000 0.000 0.261 386 R C -1.594 174.785 176.300 0.132 0.000 1.080 386 R CA -0.497 55.664 56.100 0.102 0.000 0.917 386 R CB 1.116 31.479 30.300 0.106 0.000 1.252 386 R HN -0.077 nan 8.270 nan 0.000 0.456 387 L N 5.121 126.412 121.223 0.114 0.000 2.309 387 L HA 0.571 4.911 4.340 0.000 0.000 0.282 387 L C -0.214 176.699 176.870 0.071 0.000 1.036 387 L CA -0.893 54.021 54.840 0.124 0.000 0.806 387 L CB 1.614 43.695 42.059 0.036 0.000 1.220 387 L HN 0.486 nan 8.230 nan 0.000 0.429 388 I N 4.420 125.037 120.570 0.078 0.000 2.410 388 I HA 0.349 4.520 4.170 0.000 0.000 0.286 388 I C -0.542 175.521 176.117 -0.091 0.000 1.009 388 I CA -0.465 60.838 61.300 0.005 0.000 1.111 388 I CB 1.755 39.777 38.000 0.036 0.000 1.262 388 I HN 0.383 nan 8.210 nan 0.000 0.443 389 L N 7.302 128.449 121.223 -0.127 0.000 2.264 389 L HA 0.591 4.931 4.340 0.000 0.000 0.289 389 L C -0.501 176.253 176.870 -0.194 0.000 1.044 389 L CA -0.448 54.282 54.840 -0.182 0.000 0.807 389 L CB 1.086 43.029 42.059 -0.195 0.000 1.192 389 L HN 0.491 nan 8.230 nan 0.000 0.425 390 I N 3.177 123.553 120.570 -0.324 0.000 2.436 390 I HA 0.818 4.988 4.170 0.000 0.000 0.289 390 I C -0.025 176.036 176.117 -0.092 0.000 1.010 390 I CA -0.133 60.999 61.300 -0.280 0.000 1.098 390 I CB 1.931 39.602 38.000 -0.548 0.000 1.266 390 I HN 0.801 nan 8.210 nan 0.000 0.434 391 A N 4.462 127.292 122.820 0.016 0.000 2.483 391 A HA 0.786 5.106 4.320 0.000 0.000 0.294 391 A C -1.621 175.996 177.584 0.054 0.000 1.077 391 A CA -0.554 51.521 52.037 0.062 0.000 0.633 391 A CB 1.024 20.070 19.000 0.076 0.000 1.318 391 A HN 0.647 nan 8.150 nan 0.000 0.455 392 C N -0.470 118.848 119.300 0.029 0.000 2.595 392 C HA 0.889 5.349 4.460 0.000 0.000 0.338 392 C C 1.644 176.609 174.990 -0.042 0.000 1.219 392 C CA 0.394 59.394 59.018 -0.030 0.000 1.811 392 C CB 0.630 28.350 27.740 -0.033 0.000 2.313 392 C HN 2.520 nan 8.230 nan 0.000 0.499 393 G N 1.939 110.666 108.800 -0.122 0.000 2.661 393 G HA2 -0.341 3.619 3.960 0.000 0.000 0.327 393 G HA3 -0.341 3.619 3.960 0.000 0.000 0.327 393 G C 1.012 175.716 174.900 -0.326 0.000 1.320 393 G CA 1.252 46.233 45.100 -0.199 0.000 0.997 393 G HN 0.812 nan 8.290 nan 0.000 0.543 394 T N 0.763 115.198 114.554 -0.198 0.000 2.759 394 T HA -0.085 4.265 4.350 0.000 0.000 0.269 394 T C 2.806 177.549 174.700 0.073 0.000 1.042 394 T CA 2.218 64.263 62.100 -0.092 0.000 1.140 394 T CB -0.456 68.415 68.868 0.006 0.000 0.864 394 T HN 0.508 nan 8.240 nan 0.000 0.455 395 S N 0.431 116.170 115.700 0.066 0.000 2.383 395 S HA -0.141 4.329 4.470 0.000 0.000 0.229 395 S C 1.682 176.334 174.600 0.086 0.000 1.030 395 S CA 1.210 59.468 58.200 0.097 0.000 1.002 395 S CB -0.490 62.750 63.200 0.067 0.000 0.829 395 S HN 0.699 nan 8.310 nan 0.000 0.467 396 Y N 1.866 122.119 120.300 -0.079 0.000 2.242 396 Y HA -0.179 4.371 4.550 0.000 0.000 0.291 396 Y C 2.041 177.959 175.900 0.031 0.000 1.137 396 Y CA 1.700 59.758 58.100 -0.069 0.000 1.181 396 Y CB -0.636 37.752 38.460 -0.121 0.000 0.989 396 Y HN 0.434 nan 8.280 nan 0.000 0.527 397 H N -0.719 118.354 119.070 0.007 0.000 2.456 397 H HA -0.062 4.494 4.556 0.000 0.000 0.296 397 H C 2.289 177.657 175.328 0.067 0.000 1.079 397 H CA 0.405 56.425 56.048 -0.046 0.000 1.322 397 H CB 0.021 29.812 29.762 0.047 0.000 1.388 397 H HN 0.506 nan 8.280 nan 0.000 0.538 398 A N 0.827 123.794 122.820 0.244 0.000 1.933 398 A HA -0.114 4.206 4.320 0.000 0.000 0.218 398 A C 2.648 180.098 177.584 -0.222 0.000 1.175 398 A CA 1.421 53.437 52.037 -0.035 0.000 0.628 398 A CB -1.079 17.885 19.000 -0.059 0.000 0.814 398 A HN 0.502 nan 8.150 nan 0.000 0.444 399 G N -0.425 108.241 108.800 -0.224 0.000 2.421 399 G HA2 -0.126 3.834 3.960 0.000 0.000 0.216 399 G HA3 -0.126 3.834 3.960 0.000 0.000 0.216 399 G C 1.500 176.208 174.900 -0.320 0.000 1.171 399 G CA 1.274 46.199 45.100 -0.292 0.000 0.775 399 G HN 0.326 nan 8.290 nan 0.000 0.543 400 V N 1.646 121.333 119.914 -0.378 0.000 2.392 400 V HA -0.145 3.975 4.120 0.000 0.000 0.249 400 V C 3.301 179.268 176.094 -0.212 0.000 1.059 400 V CA 1.958 64.084 62.300 -0.290 0.000 1.051 400 V CB -0.863 30.766 31.823 -0.323 0.000 0.658 400 V HN 0.476 nan 8.190 nan 0.000 0.455 401 A N 0.588 123.269 122.820 -0.231 0.000 1.969 401 A HA -0.165 4.155 4.320 0.000 0.000 0.218 401 A C 2.271 179.549 177.584 -0.510 0.000 1.169 401 A CA 2.226 54.077 52.037 -0.310 0.000 0.635 401 A CB -0.589 18.196 19.000 -0.358 0.000 0.810 401 A HN 0.640 nan 8.150 nan 0.000 0.445 402 T N -3.859 110.394 114.554 -0.502 0.000 3.054 402 T HA 0.187 4.537 4.350 0.000 0.000 0.255 402 T C 1.562 176.115 174.700 -0.244 0.000 1.035 402 T CA 0.352 62.197 62.100 -0.425 0.000 0.941 402 T CB 0.022 68.617 68.868 -0.456 0.000 1.026 402 T HN 0.460 nan 8.240 nan 0.000 0.533 403 R N 1.497 121.863 120.500 -0.223 0.000 2.094 403 R HA -0.201 4.139 4.340 0.000 0.000 0.239 403 R C 2.499 178.718 176.300 -0.135 0.000 1.137 403 R CA 2.022 58.022 56.100 -0.168 0.000 0.943 403 R CB -0.349 29.865 30.300 -0.143 0.000 0.850 403 R HN 0.552 nan 8.270 nan 0.000 0.433 404 Q N -0.117 119.588 119.800 -0.159 0.000 2.050 404 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 404 Q C 2.052 178.009 176.000 -0.072 0.000 0.980 404 Q CA 1.907 57.609 55.803 -0.167 0.000 0.840 404 Q CB -0.088 28.417 28.738 -0.389 0.000 0.898 404 Q HN 0.340 nan 8.270 nan 0.000 0.424 405 V N 0.439 120.353 119.914 0.000 0.000 2.515 405 V HA -0.188 3.932 4.120 0.000 0.000 0.250 405 V C 2.068 178.151 176.094 -0.017 0.000 1.058 405 V CA 1.205 63.530 62.300 0.041 0.000 1.064 405 V CB -0.223 31.648 31.823 0.080 0.000 0.675 405 V HN 0.405 nan 8.190 nan 0.000 0.461 406 L N -0.328 120.865 121.223 -0.050 0.000 2.027 406 L HA -0.183 4.157 4.340 0.000 0.000 0.206 406 L C 2.574 179.421 176.870 -0.037 0.000 1.074 406 L CA 2.134 56.945 54.840 -0.049 0.000 0.745 406 L CB -0.564 41.445 42.059 -0.084 0.000 0.898 406 L HN 0.368 nan 8.230 nan 0.000 0.433 407 E N -0.293 119.880 120.200 -0.045 0.000 2.085 407 E HA -0.293 4.057 4.350 0.000 0.000 0.194 407 E C 2.074 178.657 176.600 -0.028 0.000 0.994 407 E CA 1.445 57.825 56.400 -0.034 0.000 0.801 407 E CB -0.061 29.613 29.700 -0.043 0.000 0.743 407 E HN 0.442 nan 8.360 nan 0.000 0.453 408 E N 0.647 120.829 120.200 -0.029 0.000 2.047 408 E HA -0.179 4.171 4.350 0.000 0.000 0.191 408 E C 2.033 178.617 176.600 -0.026 0.000 0.987 408 E CA 0.849 57.235 56.400 -0.024 0.000 0.799 408 E CB 0.093 29.785 29.700 -0.013 0.000 0.752 408 E HN 0.228 nan 8.360 nan 0.000 0.449 409 L N 0.132 121.335 121.223 -0.032 0.000 2.249 409 L HA -0.004 4.336 4.340 0.000 0.000 0.207 409 L C 2.712 179.548 176.870 -0.056 0.000 1.090 409 L CA 1.291 56.103 54.840 -0.046 0.000 0.802 409 L CB -0.205 41.819 42.059 -0.058 0.000 0.947 409 L HN 0.277 nan 8.230 nan 0.000 0.453 410 T N -4.321 110.205 114.554 -0.047 0.000 3.051 410 T HA 0.012 4.362 4.350 0.000 0.000 0.255 410 T C 0.876 175.568 174.700 -0.013 0.000 1.085 410 T CA 0.322 62.402 62.100 -0.034 0.000 1.109 410 T CB 0.095 68.963 68.868 -0.001 0.000 0.921 410 T HN 0.351 nan 8.240 nan 0.000 0.488 411 E N 0.377 120.569 120.200 -0.013 0.000 3.370 411 E HA -0.152 4.198 4.350 0.000 0.000 0.291 411 E C -0.454 176.148 176.600 0.003 0.000 0.916 411 E CA 0.370 56.766 56.400 -0.007 0.000 0.981 411 E CB -1.851 27.844 29.700 -0.008 0.000 1.498 411 E HN 0.595 nan 8.360 nan 0.000 0.452 412 L N 0.478 121.709 121.223 0.013 0.000 2.360 412 L HA 0.440 4.780 4.340 0.000 0.000 0.271 412 L C -2.027 174.855 176.870 0.019 0.000 1.057 412 L CA -2.261 52.594 54.840 0.025 0.000 0.803 412 L CB 0.389 42.479 42.059 0.051 0.000 1.207 412 L HN -0.261 nan 8.230 nan 0.000 0.445 413 P HA 0.025 nan 4.420 nan 0.000 0.264 413 P C -1.046 176.268 177.300 0.024 0.000 1.193 413 P CA 0.045 63.158 63.100 0.022 0.000 0.763 413 P CB 0.547 32.266 31.700 0.032 0.000 0.810 414 V N 5.141 125.059 119.914 0.005 0.000 2.407 414 V HA 0.404 4.524 4.120 0.000 0.000 0.291 414 V C -0.043 176.049 176.094 -0.004 0.000 1.018 414 V CA -0.387 61.906 62.300 -0.012 0.000 0.842 414 V CB 1.417 33.208 31.823 -0.054 0.000 0.996 414 V HN 0.558 nan 8.190 nan 0.000 0.426 415 M N 5.990 125.599 119.600 0.016 0.000 2.149 415 M HA 0.636 5.117 4.480 0.000 0.000 0.342 415 M C -1.408 174.908 176.300 0.028 0.000 1.068 415 M CA -0.420 54.906 55.300 0.043 0.000 0.991 415 M CB 1.466 34.118 32.600 0.087 0.000 1.596 415 M HN 0.445 nan 8.290 nan 0.000 0.439 416 V N 4.910 124.848 119.914 0.040 0.000 2.398 416 V HA 0.524 4.644 4.120 0.000 0.000 0.286 416 V C -0.366 175.856 176.094 0.213 0.000 1.026 416 V CA -0.616 61.710 62.300 0.043 0.000 0.868 416 V CB 1.572 33.348 31.823 -0.078 0.000 0.982 416 V HN 0.730 nan 8.190 nan 0.000 0.443 417 E N 3.958 124.293 120.200 0.225 0.000 2.256 417 E HA 0.458 4.808 4.350 0.000 0.000 0.268 417 E C -1.040 175.654 176.600 0.157 0.000 0.877 417 E CA -0.709 55.817 56.400 0.210 0.000 0.757 417 E CB 2.746 32.543 29.700 0.161 0.000 1.183 417 E HN 0.519 nan 8.360 nan 0.000 0.418 418 L N 2.224 123.415 121.223 -0.054 0.000 2.410 418 L HA 0.086 4.426 4.340 0.000 0.000 0.273 418 L C 1.585 178.432 176.870 -0.038 0.000 1.144 418 L CA 0.015 54.718 54.840 -0.228 0.000 0.863 418 L CB 0.693 42.505 42.059 -0.412 0.000 1.140 418 L HN 0.714 nan 8.230 nan 0.000 0.463 419 A N 2.460 125.262 122.820 -0.030 0.000 1.933 419 A HA -0.190 4.130 4.320 0.000 0.000 0.218 419 A C 2.346 179.970 177.584 0.067 0.000 1.175 419 A CA 1.944 53.993 52.037 0.021 0.000 0.628 419 A CB -0.513 18.493 19.000 0.010 0.000 0.814 419 A HN 0.867 nan 8.150 nan 0.000 0.444 420 S N -0.015 115.690 115.700 0.008 0.000 2.368 420 S HA -0.210 4.261 4.470 0.000 0.000 0.224 420 S C 1.690 176.294 174.600 0.006 0.000 1.029 420 S CA 1.589 59.790 58.200 0.002 0.000 0.988 420 S CB -0.601 62.584 63.200 -0.026 0.000 0.838 420 S HN 0.541 nan 8.310 nan 0.000 0.462 421 D N 0.834 121.234 120.400 0.000 0.000 2.097 421 D HA -0.087 4.553 4.640 0.000 0.000 0.197 421 D C 1.661 177.969 176.300 0.014 0.000 0.984 421 D CA 1.089 55.087 54.000 -0.004 0.000 0.826 421 D CB -0.490 40.301 40.800 -0.015 0.000 0.973 421 D HN 0.384 nan 8.370 nan 0.000 0.460 422 F N 0.727 120.623 119.950 -0.091 0.000 2.087 422 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 422 F C 1.883 177.557 175.800 -0.209 0.000 1.100 422 F CA 1.490 59.420 58.000 -0.116 0.000 1.226 422 F CB -0.209 38.741 39.000 -0.083 0.000 0.983 422 F HN 0.013 nan 8.300 nan 0.000 0.479 423 L N -0.222 120.985 121.223 -0.026 0.000 2.044 423 L HA -0.193 4.147 4.340 0.000 0.000 0.205 423 L C 2.198 178.941 176.870 -0.211 0.000 1.075 423 L CA 1.311 56.033 54.840 -0.197 0.000 0.747 423 L CB -0.925 41.118 42.059 -0.028 0.000 0.903 423 L HN 0.036 nan 8.230 nan 0.000 0.435 424 D N 0.402 120.730 120.400 -0.119 0.000 2.133 424 D HA -0.189 4.451 4.640 0.000 0.000 0.195 424 D C 2.212 178.435 176.300 -0.128 0.000 0.997 424 D CA 1.339 55.281 54.000 -0.097 0.000 0.840 424 D CB -0.110 40.653 40.800 -0.062 0.000 0.947 424 D HN 0.262 nan 8.370 nan 0.000 0.452 425 R N 0.019 120.412 120.500 -0.179 0.000 2.297 425 R HA 0.081 4.421 4.340 0.000 0.000 0.197 425 R C 0.025 176.206 176.300 -0.198 0.000 0.943 425 R CA -0.057 55.945 56.100 -0.164 0.000 1.038 425 R CB 0.034 30.246 30.300 -0.147 0.000 0.957 425 R HN 0.049 nan 8.270 nan 0.000 0.484 426 N N 1.698 120.225 118.700 -0.288 0.000 2.725 426 N HA -0.122 4.618 4.740 0.000 0.000 0.251 426 N C -0.932 174.442 175.510 -0.227 0.000 1.031 426 N CA 1.245 54.157 53.050 -0.230 0.000 0.720 426 N CB -1.310 37.145 38.487 -0.054 0.000 0.930 426 N HN 0.182 nan 8.380 nan 0.000 0.543 427 T N 1.573 115.815 114.554 -0.520 0.000 2.891 427 T HA 0.109 4.459 4.350 0.000 0.000 0.296 427 T C -1.959 172.659 174.700 -0.138 0.000 1.025 427 T CA -0.303 61.556 62.100 -0.401 0.000 1.149 427 T CB 0.513 68.895 68.868 -0.810 0.000 1.007 427 T HN 0.108 nan 8.240 nan 0.000 0.528 428 P HA 0.392 nan 4.420 nan 0.000 0.271 428 P C -0.958 176.235 177.300 -0.178 0.000 1.216 428 P CA -0.290 62.724 63.100 -0.142 0.000 0.771 428 P CB 0.606 32.300 31.700 -0.009 0.000 0.864 429 V N 4.037 123.664 119.914 -0.479 0.000 2.888 429 V HA 0.534 4.654 4.120 0.000 0.000 0.309 429 V C -0.585 175.137 176.094 -0.619 0.000 1.114 429 V CA -0.351 61.791 62.300 -0.263 0.000 0.940 429 V CB 1.706 33.592 31.823 0.105 0.000 1.021 429 V HN 0.356 nan 8.190 nan 0.000 0.426 430 F N 1.515 121.513 119.950 0.080 0.000 2.640 430 F HA 0.587 5.114 4.527 0.000 0.000 0.324 430 F C 1.224 177.054 175.800 0.049 0.000 1.077 430 F CA -1.015 57.015 58.000 0.050 0.000 0.965 430 F CB 1.809 40.838 39.000 0.047 0.000 1.351 430 F HN 0.256 nan 8.300 nan 0.000 0.487 431 R N 0.167 120.808 120.500 0.234 0.000 2.189 431 R HA -0.085 4.255 4.340 0.000 0.000 0.223 431 R C 0.545 176.922 176.300 0.130 0.000 1.092 431 R CA 1.420 57.602 56.100 0.137 0.000 0.989 431 R CB -0.273 30.089 30.300 0.103 0.000 0.876 431 R HN 0.628 nan 8.270 nan 0.000 0.457 432 D N -0.257 120.235 120.400 0.152 0.000 2.358 432 D HA 0.003 4.643 4.640 0.000 0.000 0.224 432 D C -0.510 175.870 176.300 0.134 0.000 1.123 432 D CA -0.069 54.001 54.000 0.117 0.000 0.833 432 D CB -0.037 40.812 40.800 0.082 0.000 0.946 432 D HN -0.119 nan 8.370 nan 0.000 0.505 433 D N 0.448 120.950 120.400 0.169 0.000 2.256 433 D HA 0.193 4.833 4.640 0.000 0.000 0.250 433 D C -0.084 176.288 176.300 0.119 0.000 1.093 433 D CA -0.403 53.696 54.000 0.164 0.000 0.882 433 D CB 2.525 43.448 40.800 0.205 0.000 1.185 433 D HN -0.127 nan 8.370 nan 0.000 0.437 434 V N 2.537 122.522 119.914 0.118 0.000 2.347 434 V HA 0.218 4.338 4.120 0.000 0.000 0.280 434 V C 0.065 176.183 176.094 0.039 0.000 1.021 434 V CA -0.695 61.635 62.300 0.050 0.000 0.847 434 V CB 1.225 33.108 31.823 0.101 0.000 0.990 434 V HN 0.654 nan 8.190 nan 0.000 0.444 435 C N 5.853 125.092 119.300 -0.103 0.000 2.303 435 C HA 0.658 5.118 4.460 0.000 0.000 0.326 435 C C -0.166 174.492 174.990 -0.554 0.000 1.285 435 C CA -0.851 58.031 59.018 -0.227 0.000 1.675 435 C CB -0.062 27.579 27.740 -0.164 0.000 2.289 435 C HN 0.671 nan 8.230 nan 0.000 0.512 436 F N 2.330 121.885 119.950 -0.659 0.000 2.420 436 F HA 0.582 5.109 4.527 -0.000 0.000 0.342 436 F C -0.086 175.174 175.800 -0.899 0.000 1.113 436 F CA -0.656 56.998 58.000 -0.577 0.000 1.059 436 F CB 0.721 39.480 39.000 -0.402 0.000 1.128 436 F HN 0.438 nan 8.300 nan 0.000 0.475 437 F N 4.283 124.228 119.950 -0.008 0.000 2.382 437 F HA 0.458 4.985 4.527 0.000 0.000 0.361 437 F C -0.503 175.295 175.800 -0.003 0.000 1.109 437 F CA -0.770 57.211 58.000 -0.033 0.000 1.031 437 F CB 0.834 39.791 39.000 -0.071 0.000 1.234 437 F HN 0.110 nan 8.300 nan 0.000 0.445 438 L N 3.029 124.308 121.223 0.093 0.000 2.264 438 L HA 0.615 4.955 4.340 0.000 0.000 0.289 438 L C 0.100 177.017 176.870 0.079 0.000 1.044 438 L CA -0.396 54.485 54.840 0.069 0.000 0.807 438 L CB 1.371 43.444 42.059 0.024 0.000 1.192 438 L HN 0.586 nan 8.230 nan 0.000 0.425 439 S N 1.443 117.188 115.700 0.074 0.000 2.652 439 S HA 0.099 4.569 4.470 0.000 0.000 0.273 439 S C 0.327 174.959 174.600 0.054 0.000 1.172 439 S CA -0.506 57.730 58.200 0.061 0.000 1.009 439 S CB 1.680 64.916 63.200 0.059 0.000 1.094 439 S HN 0.718 nan 8.310 nan 0.000 0.471 440 Q N 2.661 122.490 119.800 0.047 0.000 1.985 440 Q HA -0.123 4.217 4.340 0.000 0.000 0.207 440 Q C 1.973 177.997 176.000 0.039 0.000 0.996 440 Q CA 2.819 58.648 55.803 0.043 0.000 0.851 440 Q CB -0.575 28.183 28.738 0.033 0.000 0.921 440 Q HN 0.865 nan 8.270 nan 0.000 0.418 441 S N -1.491 114.223 115.700 0.023 0.000 2.406 441 S HA 0.034 4.504 4.470 0.000 0.000 0.228 441 S C 1.498 176.106 174.600 0.012 0.000 1.020 441 S CA 1.232 59.439 58.200 0.011 0.000 0.965 441 S CB -0.291 62.909 63.200 -0.000 0.000 0.798 441 S HN 0.686 nan 8.310 nan 0.000 0.488 442 G N 0.905 109.716 108.800 0.018 0.000 2.153 442 G HA2 -0.213 3.747 3.960 0.000 0.000 0.252 442 G HA3 -0.213 3.747 3.960 0.000 0.000 0.252 442 G C 0.433 175.327 174.900 -0.010 0.000 0.994 442 G CA 0.518 45.623 45.100 0.009 0.000 0.698 442 G HN 0.547 nan 8.290 nan 0.000 0.521 443 E N -0.470 119.725 120.200 -0.008 0.000 2.676 443 E HA 0.081 4.431 4.350 0.000 0.000 0.225 443 E C 0.662 177.254 176.600 -0.014 0.000 0.944 443 E CA 0.289 56.679 56.400 -0.016 0.000 1.156 443 E CB 0.318 30.009 29.700 -0.015 0.000 1.117 443 E HN 0.383 nan 8.360 nan 0.000 0.523 444 T N 1.932 116.482 114.554 -0.006 0.000 2.831 444 T HA 0.097 4.447 4.350 0.000 0.000 0.291 444 T C 1.436 176.132 174.700 -0.007 0.000 0.981 444 T CA 0.568 62.666 62.100 -0.003 0.000 1.174 444 T CB 1.234 70.105 68.868 0.005 0.000 0.929 444 T HN 0.140 nan 8.240 nan 0.000 0.532 445 A N 3.881 126.696 122.820 -0.008 0.000 1.883 445 A HA -0.146 4.174 4.320 0.000 0.000 0.217 445 A C 2.130 179.712 177.584 -0.003 0.000 1.186 445 A CA 1.523 53.554 52.037 -0.009 0.000 0.624 445 A CB -0.386 18.609 19.000 -0.008 0.000 0.822 445 A HN 0.767 nan 8.150 nan 0.000 0.444 446 D N -0.762 119.639 120.400 0.003 0.000 2.117 446 D HA -0.072 4.568 4.640 0.000 0.000 0.198 446 D C 2.092 178.408 176.300 0.027 0.000 0.982 446 D CA 1.793 55.803 54.000 0.016 0.000 0.828 446 D CB -0.632 40.175 40.800 0.011 0.000 0.967 446 D HN 0.435 nan 8.370 nan 0.000 0.464 447 T N 1.325 115.895 114.554 0.026 0.000 2.746 447 T HA -0.141 4.209 4.350 0.000 0.000 0.267 447 T C 1.923 176.620 174.700 -0.005 0.000 1.039 447 T CA 0.565 62.701 62.100 0.060 0.000 1.142 447 T CB -0.293 68.622 68.868 0.078 0.000 0.866 447 T HN 0.040 nan 8.240 nan 0.000 0.444 448 L N 0.698 121.891 121.223 -0.049 0.000 2.056 448 L HA 0.053 4.393 4.340 0.000 0.000 0.207 448 L C 2.126 178.931 176.870 -0.109 0.000 1.078 448 L CA 1.682 56.451 54.840 -0.118 0.000 0.749 448 L CB -0.678 41.334 42.059 -0.077 0.000 0.901 448 L HN 0.122 nan 8.230 nan 0.000 0.433 449 M N -0.649 118.932 119.600 -0.032 0.000 2.229 449 M HA -0.004 4.476 4.480 0.000 0.000 0.264 449 M C 2.278 178.627 176.300 0.081 0.000 1.063 449 M CA 1.306 56.616 55.300 0.017 0.000 1.114 449 M CB -2.086 30.536 32.600 0.036 0.000 1.387 449 M HN 0.405 nan 8.290 nan 0.000 0.420 450 G N 0.715 109.568 108.800 0.088 0.000 2.440 450 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 450 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 450 G C 1.543 176.527 174.900 0.139 0.000 1.154 450 G CA 0.866 46.082 45.100 0.193 0.000 0.767 450 G HN 0.406 nan 8.290 nan 0.000 0.552 451 L N 0.659 121.663 121.223 -0.364 0.000 2.012 451 L HA -0.003 4.337 4.340 0.000 0.000 0.210 451 L C 2.819 179.519 176.870 -0.283 0.000 1.073 451 L CA 1.872 56.159 54.840 -0.921 0.000 0.748 451 L CB -0.669 40.718 42.059 -1.120 0.000 0.891 451 L HN 0.171 nan 8.230 nan 0.000 0.431 452 R N -2.049 118.374 120.500 -0.130 0.000 2.092 452 R HA -0.189 4.151 4.340 0.000 0.000 0.231 452 R C 2.272 178.607 176.300 0.058 0.000 1.119 452 R CA 1.618 57.694 56.100 -0.039 0.000 0.970 452 R CB -0.717 29.568 30.300 -0.025 0.000 0.864 452 R HN 0.492 nan 8.270 nan 0.000 0.440 453 Y N 0.787 121.105 120.300 0.029 0.000 2.128 453 Y HA -0.354 4.196 4.550 0.000 0.000 0.284 453 Y C 2.292 178.255 175.900 0.104 0.000 1.154 453 Y CA 1.578 59.731 58.100 0.087 0.000 1.149 453 Y CB -0.349 38.224 38.460 0.188 0.000 0.976 453 Y HN 0.032 nan 8.280 nan 0.000 0.505 454 C N 0.829 120.334 119.300 0.342 0.000 2.435 454 C HA -0.130 4.330 4.460 0.000 0.000 0.279 454 C C 2.697 177.727 174.990 0.067 0.000 1.321 454 C CA 1.441 60.611 59.018 0.253 0.000 1.752 454 C CB -1.118 26.878 27.740 0.426 0.000 1.959 454 C HN 0.600 nan 8.230 nan 0.000 0.500 455 K N 1.310 121.723 120.400 0.021 0.000 2.057 455 K HA -0.187 4.133 4.320 0.000 0.000 0.206 455 K C 2.084 178.654 176.600 -0.050 0.000 1.050 455 K CA 1.482 57.757 56.287 -0.021 0.000 0.935 455 K CB -0.302 32.168 32.500 -0.050 0.000 0.715 455 K HN 0.557 nan 8.250 nan 0.000 0.439 456 E N 0.372 120.522 120.200 -0.084 0.000 2.160 456 E HA -0.204 4.146 4.350 0.000 0.000 0.195 456 E C 1.722 178.235 176.600 -0.144 0.000 0.991 456 E CA 1.081 57.410 56.400 -0.118 0.000 0.810 456 E CB 0.164 29.771 29.700 -0.156 0.000 0.742 456 E HN 0.195 nan 8.360 nan 0.000 0.466 457 R N -1.231 119.162 120.500 -0.178 0.000 2.299 457 R HA 0.087 4.427 4.340 0.000 0.000 0.197 457 R C 1.205 177.464 176.300 -0.068 0.000 0.971 457 R CA 0.752 56.752 56.100 -0.166 0.000 1.030 457 R CB 0.462 30.623 30.300 -0.231 0.000 0.932 457 R HN 0.326 nan 8.270 nan 0.000 0.477 458 G N -0.649 108.130 108.800 -0.034 0.000 2.141 458 G HA2 -0.280 3.680 3.960 0.000 0.000 0.242 458 G HA3 -0.280 3.680 3.960 0.000 0.000 0.242 458 G C 0.215 175.136 174.900 0.035 0.000 0.982 458 G CA -0.046 45.056 45.100 0.003 0.000 0.662 458 G HN 0.525 nan 8.290 nan 0.000 0.527 459 A N -0.404 122.444 122.820 0.047 0.000 2.406 459 A HA 0.636 4.956 4.320 0.000 0.000 0.243 459 A C 0.707 178.322 177.584 0.052 0.000 1.082 459 A CA 0.219 52.302 52.037 0.076 0.000 0.786 459 A CB 0.522 19.589 19.000 0.112 0.000 1.029 459 A HN 1.319 nan 8.150 nan 0.000 0.495 460 L N 2.052 123.299 121.223 0.040 0.000 2.313 460 L HA 0.370 4.710 4.340 0.000 0.000 0.282 460 L C 0.553 177.386 176.870 -0.062 0.000 1.092 460 L CA -0.195 54.641 54.840 -0.007 0.000 0.831 460 L CB 0.660 42.723 42.059 0.007 0.000 1.159 460 L HN 0.895 nan 8.230 nan 0.000 0.442 461 T N 2.035 116.544 114.554 -0.076 0.000 2.859 461 T HA 0.686 5.036 4.350 0.000 0.000 0.281 461 T C -0.462 174.125 174.700 -0.187 0.000 1.005 461 T CA -0.747 61.336 62.100 -0.029 0.000 1.025 461 T CB 1.889 70.799 68.868 0.070 0.000 0.977 461 T HN 0.266 nan 8.240 nan 0.000 0.458 462 V N 1.785 121.559 119.914 -0.234 0.000 2.623 462 V HA 0.730 4.850 4.120 0.000 0.000 0.304 462 V C 0.581 176.588 176.094 -0.145 0.000 1.054 462 V CA -0.926 61.141 62.300 -0.389 0.000 0.882 462 V CB 1.868 33.086 31.823 -1.008 0.000 1.002 462 V HN 1.284 nan 8.190 nan 0.000 0.424 463 G N 4.549 113.313 108.800 -0.060 0.000 2.348 463 G HA2 0.684 4.644 3.960 0.000 0.000 0.312 463 G HA3 0.684 4.644 3.960 0.000 0.000 0.312 463 G C -0.645 174.282 174.900 0.044 0.000 1.126 463 G CA -0.392 44.732 45.100 0.040 0.000 0.865 463 G HN 0.508 nan 8.290 nan 0.000 0.474 464 I N 3.093 123.712 120.570 0.083 0.000 2.595 464 I HA 0.252 4.422 4.170 0.000 0.000 0.275 464 I C 0.353 176.517 176.117 0.077 0.000 1.092 464 I CA -0.411 60.937 61.300 0.079 0.000 1.145 464 I CB 0.311 38.360 38.000 0.082 0.000 1.276 464 I HN 0.578 nan 8.210 nan 0.000 0.497 465 T N 0.625 115.235 114.554 0.093 0.000 2.907 465 T HA 0.442 4.792 4.350 0.000 0.000 0.290 465 T C 0.219 175.017 174.700 0.163 0.000 1.066 465 T CA -0.625 61.538 62.100 0.106 0.000 1.012 465 T CB 2.682 71.605 68.868 0.092 0.000 1.184 465 T HN 0.247 nan 8.240 nan 0.000 0.522 466 N N -0.580 118.211 118.700 0.153 0.000 2.235 466 N HA 0.267 5.007 4.740 0.000 0.000 0.231 466 N C -0.978 174.692 175.510 0.267 0.000 1.177 466 N CA -0.314 52.861 53.050 0.209 0.000 0.874 466 N CB 0.675 39.211 38.487 0.081 0.000 1.097 466 N HN 0.712 nan 8.380 nan 0.000 0.518 467 T N 0.053 114.700 114.554 0.154 0.000 3.008 467 T HA 0.259 4.609 4.350 0.000 0.000 0.328 467 T C -0.461 174.201 174.700 -0.064 0.000 1.020 467 T CA -0.460 61.658 62.100 0.030 0.000 1.043 467 T CB 1.273 70.152 68.868 0.017 0.000 1.010 467 T HN -0.227 nan 8.240 nan 0.000 0.466 468 V N 2.585 122.373 119.914 -0.210 0.000 2.673 468 V HA 0.360 4.480 4.120 0.000 0.000 0.303 468 V C 1.641 177.669 176.094 -0.110 0.000 1.046 468 V CA 1.463 63.630 62.300 -0.221 0.000 1.126 468 V CB 0.554 32.194 31.823 -0.305 0.000 0.934 468 V HN 1.230 nan 8.190 nan 0.000 0.487 469 G N 3.669 112.419 108.800 -0.082 0.000 2.168 469 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 469 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 469 G C 0.383 175.256 174.900 -0.044 0.000 0.977 469 G CA 0.356 45.422 45.100 -0.056 0.000 0.659 469 G HN 1.293 nan 8.290 nan 0.000 0.533 470 S N -0.134 115.542 115.700 -0.041 0.000 2.584 470 S HA 0.581 5.051 4.470 0.000 0.000 0.270 470 S C 1.617 176.195 174.600 -0.037 0.000 1.346 470 S CA 0.635 58.816 58.200 -0.032 0.000 1.018 470 S CB 1.586 64.775 63.200 -0.019 0.000 0.899 470 S HN 0.681 nan 8.310 nan 0.000 0.542 471 S N 1.359 117.035 115.700 -0.039 0.000 2.372 471 S HA -0.150 4.320 4.470 0.000 0.000 0.227 471 S C 1.703 176.261 174.600 -0.070 0.000 1.044 471 S CA 1.797 59.965 58.200 -0.052 0.000 1.050 471 S CB -0.775 62.394 63.200 -0.052 0.000 0.901 471 S HN 0.696 nan 8.310 nan 0.000 0.447 472 I N 0.938 121.469 120.570 -0.066 0.000 2.315 472 I HA -0.147 4.023 4.170 0.000 0.000 0.248 472 I C 2.660 178.739 176.117 -0.064 0.000 1.117 472 I CA 1.022 62.270 61.300 -0.086 0.000 1.404 472 I CB -0.374 37.597 38.000 -0.049 0.000 1.071 472 I HN 0.276 nan 8.210 nan 0.000 0.419 473 S N 0.640 116.318 115.700 -0.036 0.000 2.382 473 S HA -0.166 4.304 4.470 0.000 0.000 0.228 473 S C 2.195 176.768 174.600 -0.046 0.000 1.027 473 S CA 1.440 59.622 58.200 -0.030 0.000 0.991 473 S CB -0.126 63.059 63.200 -0.025 0.000 0.823 473 S HN 0.331 nan 8.310 nan 0.000 0.469 474 R N 0.230 120.699 120.500 -0.052 0.000 2.093 474 R HA 0.111 4.452 4.340 0.000 0.000 0.224 474 R C 2.158 178.420 176.300 -0.062 0.000 1.101 474 R CA 1.357 57.426 56.100 -0.051 0.000 0.979 474 R CB -0.089 30.184 30.300 -0.046 0.000 0.877 474 R HN 0.513 nan 8.270 nan 0.000 0.441 475 E N 0.045 120.194 120.200 -0.084 0.000 2.447 475 E HA -0.012 4.338 4.350 0.000 0.000 0.195 475 E C 0.179 176.706 176.600 -0.121 0.000 1.028 475 E CA 0.412 56.752 56.400 -0.101 0.000 0.876 475 E CB 0.510 30.137 29.700 -0.121 0.000 0.885 475 E HN 0.307 nan 8.360 nan 0.000 0.500 476 T N -0.627 113.851 114.554 -0.126 0.000 2.868 476 T HA 0.064 4.414 4.350 0.000 0.000 0.292 476 T C 0.722 175.344 174.700 -0.131 0.000 1.028 476 T CA -0.691 61.331 62.100 -0.130 0.000 1.059 476 T CB 1.221 70.025 68.868 -0.106 0.000 0.991 476 T HN -0.188 nan 8.240 nan 0.000 0.531 477 D N 0.072 120.365 120.400 -0.178 0.000 2.178 477 D HA 0.039 4.679 4.640 0.000 0.000 0.202 477 D C 1.174 177.247 176.300 -0.379 0.000 0.974 477 D CA 1.004 54.847 54.000 -0.260 0.000 0.841 477 D CB -0.237 40.345 40.800 -0.364 0.000 0.953 477 D HN 0.831 nan 8.370 nan 0.000 0.478 478 C N -2.681 116.415 119.300 -0.341 0.000 3.320 478 C HA 0.876 5.336 4.460 0.000 0.000 0.335 478 C C -0.105 174.797 174.990 -0.146 0.000 1.430 478 C CA -0.483 58.396 59.018 -0.231 0.000 1.271 478 C CB 1.682 29.247 27.740 -0.292 0.000 1.609 478 C HN 0.295 nan 8.230 nan 0.000 0.457 479 G N -0.693 108.067 108.800 -0.067 0.000 2.576 479 G HA2 0.655 4.615 3.960 0.000 0.000 0.290 479 G HA3 0.655 4.615 3.960 0.000 0.000 0.290 479 G C -2.191 172.726 174.900 0.028 0.000 1.442 479 G CA -0.324 44.758 45.100 -0.031 0.000 0.792 479 G HN 1.497 nan 8.290 nan 0.000 0.491 480 V N 0.846 120.792 119.914 0.054 0.000 2.444 480 V HA 0.426 4.546 4.120 0.000 0.000 0.294 480 V C -0.549 175.614 176.094 0.115 0.000 1.022 480 V CA -0.822 61.529 62.300 0.085 0.000 0.850 480 V CB 1.339 33.214 31.823 0.086 0.000 0.992 480 V HN 0.924 nan 8.190 nan 0.000 0.426 481 H N 5.083 124.169 119.070 0.026 0.000 2.723 481 H HA 0.342 4.898 4.556 0.000 0.000 0.294 481 H C 1.070 176.414 175.328 0.028 0.000 1.079 481 H CA -0.421 55.641 56.048 0.022 0.000 1.411 481 H CB 1.081 30.853 29.762 0.017 0.000 1.439 481 H HN 0.686 nan 8.280 nan 0.000 0.474 482 I N 0.835 121.232 120.570 -0.289 0.000 2.830 482 I HA -0.044 4.126 4.170 0.000 0.000 0.263 482 I C 0.396 176.294 176.117 -0.365 0.000 1.230 482 I CA 0.660 61.816 61.300 -0.239 0.000 1.480 482 I CB -0.253 37.679 38.000 -0.113 0.000 1.095 482 I HN 0.639 nan 8.210 nan 0.000 0.455 483 N N 1.177 119.383 118.700 -0.824 0.000 2.738 483 N HA -0.205 4.535 4.740 0.000 0.000 0.249 483 N C 0.531 175.929 175.510 -0.187 0.000 1.047 483 N CA 0.759 53.503 53.050 -0.510 0.000 0.707 483 N CB -0.896 37.454 38.487 -0.228 0.000 0.937 483 N HN 0.702 nan 8.380 nan 0.000 0.545 484 A N -0.119 122.611 122.820 -0.149 0.000 2.238 484 A HA 0.588 4.908 4.320 0.000 0.000 0.210 484 A C 1.390 178.968 177.584 -0.009 0.000 1.179 484 A CA 1.217 53.221 52.037 -0.055 0.000 0.827 484 A CB -0.133 18.842 19.000 -0.041 0.000 0.856 484 A HN 1.613 nan 8.150 nan 0.000 0.488 485 G N -0.795 108.015 108.800 0.018 0.000 2.746 485 G HA2 -0.025 3.935 3.960 0.000 0.000 0.685 485 G HA3 -0.025 3.935 3.960 0.000 0.000 0.685 485 G C -3.133 171.791 174.900 0.040 0.000 1.350 485 G CA -0.590 44.536 45.100 0.044 0.000 0.837 485 G HN 0.179 nan 8.290 nan 0.000 0.564 486 P HA 0.292 nan 4.420 nan 0.000 0.266 486 P C -0.280 177.013 177.300 -0.011 0.000 1.195 486 P CA 0.383 63.490 63.100 0.010 0.000 0.768 486 P CB 0.760 32.459 31.700 -0.000 0.000 0.838 487 E N 2.784 122.962 120.200 -0.036 0.000 2.155 487 E HA 0.210 4.560 4.350 0.000 0.000 0.264 487 E C 0.226 176.746 176.600 -0.133 0.000 0.886 487 E CA -0.437 55.929 56.400 -0.056 0.000 0.752 487 E CB 0.597 30.279 29.700 -0.029 0.000 1.133 487 E HN 0.233 nan 8.360 nan 0.000 0.414 488 I N 2.555 122.993 120.570 -0.220 0.000 3.172 488 I HA 0.144 4.314 4.170 0.000 0.000 0.278 488 I C 1.355 177.258 176.117 -0.358 0.000 1.174 488 I CA 0.383 61.426 61.300 -0.429 0.000 1.445 488 I CB -0.963 36.424 38.000 -1.021 0.000 1.175 488 I HN 0.486 nan 8.210 nan 0.000 0.447 489 G N 1.083 109.774 108.800 -0.181 0.000 2.491 489 G HA2 0.219 4.179 3.960 0.000 0.000 0.238 489 G HA3 0.219 4.179 3.960 0.000 0.000 0.238 489 G C 1.112 175.941 174.900 -0.120 0.000 1.277 489 G CA -0.062 44.979 45.100 -0.098 0.000 0.851 489 G HN 0.055 nan 8.290 nan 0.000 0.573 490 V N 2.311 122.151 119.914 -0.124 0.000 2.407 490 V HA 0.113 4.233 4.120 0.000 0.000 0.248 490 V C 1.900 177.972 176.094 -0.036 0.000 1.055 490 V CA 2.148 64.391 62.300 -0.095 0.000 1.049 490 V CB -0.666 31.117 31.823 -0.066 0.000 0.662 490 V HN 0.911 nan 8.190 nan 0.000 0.455 491 A N 0.573 123.389 122.820 -0.008 0.000 2.269 491 A HA 0.555 4.875 4.320 0.000 0.000 0.302 491 A C 0.451 178.037 177.584 0.003 0.000 1.266 491 A CA 0.492 52.534 52.037 0.008 0.000 0.894 491 A CB 0.444 19.461 19.000 0.028 0.000 1.147 491 A HN 0.561 nan 8.150 nan 0.000 0.537 492 S N 2.357 118.061 115.700 0.007 0.000 2.552 492 S HA 0.287 4.757 4.470 0.000 0.000 0.289 492 S C 1.199 175.819 174.600 0.034 0.000 1.304 492 S CA 0.692 58.907 58.200 0.025 0.000 1.063 492 S CB 0.192 63.422 63.200 0.051 0.000 0.848 492 S HN 1.234 nan 8.310 nan 0.000 0.499 493 T N 2.330 116.911 114.554 0.045 0.000 3.413 493 T HA 0.214 4.564 4.350 0.000 0.000 0.187 493 T C 1.568 176.320 174.700 0.087 0.000 0.961 493 T CA 0.087 62.216 62.100 0.049 0.000 1.085 493 T CB -0.644 68.221 68.868 -0.004 0.000 1.345 493 T HN 0.663 nan 8.240 nan 0.000 0.326 494 K N 2.155 122.577 120.400 0.037 0.000 2.209 494 K HA 0.236 4.556 4.320 0.000 0.000 0.204 494 K C 2.411 179.036 176.600 0.042 0.000 1.048 494 K CA 1.226 57.529 56.287 0.026 0.000 0.940 494 K CB -0.561 31.936 32.500 -0.005 0.000 0.729 494 K HN 0.390 nan 8.250 nan 0.000 0.451 495 A N 1.157 124.013 122.820 0.060 0.000 1.930 495 A HA -0.172 4.148 4.320 0.000 0.000 0.217 495 A C 2.068 179.717 177.584 0.107 0.000 1.175 495 A CA 1.185 53.259 52.037 0.062 0.000 0.627 495 A CB -0.816 18.220 19.000 0.060 0.000 0.815 495 A HN 0.550 nan 8.150 nan 0.000 0.443 496 Y N 1.966 122.286 120.300 0.034 0.000 2.114 496 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 496 Y C 2.852 178.815 175.900 0.105 0.000 1.143 496 Y CA 2.634 60.776 58.100 0.070 0.000 1.135 496 Y CB -0.793 37.713 38.460 0.077 0.000 0.980 496 Y HN 0.424 nan 8.280 nan 0.000 0.499 497 T N -3.059 111.488 114.554 -0.011 0.000 2.867 497 T HA -0.117 4.233 4.350 0.000 0.000 0.268 497 T C 2.032 176.668 174.700 -0.106 0.000 1.057 497 T CA 1.443 63.456 62.100 -0.147 0.000 1.136 497 T CB -0.715 68.105 68.868 -0.081 0.000 0.874 497 T HN 0.282 nan 8.240 nan 0.000 0.466 498 S N 1.426 117.097 115.700 -0.048 0.000 2.395 498 S HA -0.028 4.442 4.470 0.000 0.000 0.225 498 S C 2.244 176.834 174.600 -0.016 0.000 1.027 498 S CA 0.668 58.849 58.200 -0.033 0.000 0.965 498 S CB -0.323 62.855 63.200 -0.038 0.000 0.812 498 S HN 0.575 nan 8.310 nan 0.000 0.482 499 Q N 0.169 119.957 119.800 -0.020 0.000 2.061 499 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 499 Q C 1.802 177.794 176.000 -0.014 0.000 0.984 499 Q CA 1.666 57.457 55.803 -0.021 0.000 0.846 499 Q CB -0.304 28.420 28.738 -0.024 0.000 0.902 499 Q HN 0.606 nan 8.270 nan 0.000 0.421 500 F N 0.336 120.130 119.950 -0.260 0.000 2.046 500 F HA -0.306 4.221 4.527 0.000 0.000 0.297 500 F C 2.067 177.780 175.800 -0.145 0.000 1.123 500 F CA 1.186 59.027 58.000 -0.265 0.000 1.199 500 F CB -0.056 38.697 39.000 -0.411 0.000 0.972 500 F HN -0.146 nan 8.300 nan 0.000 0.474 501 V N -0.137 119.923 119.914 0.244 0.000 2.332 501 V HA -0.342 3.778 4.120 0.000 0.000 0.248 501 V C 2.349 178.501 176.094 0.098 0.000 1.055 501 V CA 2.134 64.515 62.300 0.136 0.000 1.038 501 V CB -0.976 30.863 31.823 0.027 0.000 0.651 501 V HN 0.380 nan 8.190 nan 0.000 0.450 502 S N 0.001 115.739 115.700 0.063 0.000 2.370 502 S HA -0.130 4.341 4.470 0.000 0.000 0.226 502 S C 1.878 176.526 174.600 0.081 0.000 1.033 502 S CA 1.549 59.785 58.200 0.060 0.000 1.011 502 S CB -0.354 62.868 63.200 0.036 0.000 0.852 502 S HN 0.485 nan 8.310 nan 0.000 0.457 503 L N 0.852 122.095 121.223 0.034 0.000 2.109 503 L HA -0.031 4.309 4.340 0.000 0.000 0.207 503 L C 2.290 179.191 176.870 0.051 0.000 1.086 503 L CA 0.592 55.431 54.840 -0.002 0.000 0.760 503 L CB -0.567 41.405 42.059 -0.146 0.000 0.910 503 L HN 0.174 nan 8.230 nan 0.000 0.437 504 V N -0.265 119.683 119.914 0.057 0.000 2.332 504 V HA -0.328 3.792 4.120 0.000 0.000 0.248 504 V C 2.462 178.594 176.094 0.063 0.000 1.055 504 V CA 1.917 64.258 62.300 0.069 0.000 1.038 504 V CB -0.404 31.498 31.823 0.132 0.000 0.651 504 V HN 0.410 nan 8.190 nan 0.000 0.450 505 M N -1.354 118.296 119.600 0.083 0.000 2.175 505 M HA -0.126 4.354 4.480 0.000 0.000 0.264 505 M C 2.143 178.490 176.300 0.077 0.000 1.063 505 M CA 1.897 57.237 55.300 0.066 0.000 1.119 505 M CB -0.453 32.188 32.600 0.068 0.000 1.377 505 M HN 0.437 nan 8.290 nan 0.000 0.415 506 F N 1.404 121.358 119.950 0.008 0.000 2.126 506 F HA -0.188 4.339 4.527 0.000 0.000 0.299 506 F C 2.333 178.132 175.800 -0.001 0.000 1.096 506 F CA 1.625 59.638 58.000 0.023 0.000 1.255 506 F CB -0.464 38.556 39.000 0.034 0.000 0.997 506 F HN 0.058 nan 8.300 nan 0.000 0.479 507 A N 0.639 123.391 122.820 -0.114 0.000 1.902 507 A HA -0.144 4.176 4.320 0.000 0.000 0.217 507 A C 2.292 179.758 177.584 -0.197 0.000 1.181 507 A CA 1.901 53.821 52.037 -0.194 0.000 0.623 507 A CB -1.210 17.758 19.000 -0.053 0.000 0.818 507 A HN 0.514 nan 8.150 nan 0.000 0.443 508 L N -1.594 119.560 121.223 -0.116 0.000 2.093 508 L HA -0.109 4.231 4.340 0.000 0.000 0.208 508 L C 2.766 179.567 176.870 -0.114 0.000 1.085 508 L CA 1.422 56.212 54.840 -0.083 0.000 0.755 508 L CB -0.354 41.688 42.059 -0.029 0.000 0.904 508 L HN 0.491 nan 8.230 nan 0.000 0.435 509 M N -1.008 118.497 119.600 -0.159 0.000 2.159 509 M HA -0.221 4.259 4.480 0.000 0.000 0.263 509 M C 2.282 178.454 176.300 -0.212 0.000 1.063 509 M CA 1.598 56.802 55.300 -0.159 0.000 1.110 509 M CB 0.096 32.611 32.600 -0.142 0.000 1.374 509 M HN 0.211 nan 8.290 nan 0.000 0.411 510 M N -0.341 119.047 119.600 -0.354 0.000 2.200 510 M HA -0.122 4.358 4.480 0.000 0.000 0.265 510 M C 2.167 178.372 176.300 -0.159 0.000 1.066 510 M CA 1.150 56.265 55.300 -0.309 0.000 1.127 510 M CB -1.289 31.042 32.600 -0.448 0.000 1.379 510 M HN 0.579 nan 8.290 nan 0.000 0.420 511 C N 0.311 119.531 119.300 -0.133 0.000 2.480 511 C HA 0.145 4.605 4.460 0.000 0.000 0.317 511 C C 1.407 176.364 174.990 -0.056 0.000 1.300 511 C CA -0.415 58.555 59.018 -0.079 0.000 1.706 511 C CB -2.119 25.581 27.740 -0.068 0.000 1.840 511 C HN 0.515 nan 8.230 nan 0.000 0.596 512 D N 0.248 120.614 120.400 -0.057 0.000 2.371 512 D HA -0.115 4.525 4.640 0.000 0.000 0.221 512 D C 0.991 177.278 176.300 -0.022 0.000 0.986 512 D CA 1.069 55.048 54.000 -0.035 0.000 0.899 512 D CB -0.472 40.307 40.800 -0.035 0.000 0.902 512 D HN 0.494 nan 8.370 nan 0.000 0.530 513 D N -0.592 119.794 120.400 -0.024 0.000 2.431 513 D HA 0.128 4.768 4.640 0.000 0.000 0.213 513 D C -0.276 176.016 176.300 -0.014 0.000 1.130 513 D CA -0.227 53.764 54.000 -0.015 0.000 0.834 513 D CB 0.265 41.056 40.800 -0.014 0.000 0.985 513 D HN -0.010 nan 8.370 nan 0.000 0.504 514 R N 0.850 121.339 120.500 -0.017 0.000 2.229 514 R HA 0.365 4.705 4.340 0.000 0.000 0.332 514 R C 1.165 177.457 176.300 -0.013 0.000 0.989 514 R CA -0.356 55.735 56.100 -0.016 0.000 0.842 514 R CB 1.476 31.764 30.300 -0.020 0.000 1.119 514 R HN 0.122 nan 8.270 nan 0.000 0.456 515 I N 1.230 121.795 120.570 -0.010 0.000 2.163 515 I HA -0.355 3.816 4.170 0.000 0.000 0.243 515 I C 2.305 178.415 176.117 -0.011 0.000 1.085 515 I CA 1.840 63.135 61.300 -0.008 0.000 1.347 515 I CB -0.253 37.744 38.000 -0.006 0.000 1.044 515 I HN 0.628 nan 8.210 nan 0.000 0.408 516 S N 0.536 116.228 115.700 -0.012 0.000 2.440 516 S HA -0.160 4.310 4.470 0.000 0.000 0.238 516 S C 1.759 176.348 174.600 -0.019 0.000 1.010 516 S CA 1.172 59.364 58.200 -0.015 0.000 0.972 516 S CB -0.403 62.789 63.200 -0.013 0.000 0.774 516 S HN 0.465 nan 8.310 nan 0.000 0.501 517 M N 0.312 119.900 119.600 -0.021 0.000 2.371 517 M HA 0.197 4.677 4.480 0.000 0.000 0.246 517 M C 2.046 178.329 176.300 -0.029 0.000 1.103 517 M CA -0.035 55.249 55.300 -0.026 0.000 1.010 517 M CB 0.056 32.639 32.600 -0.028 0.000 1.457 517 M HN 0.311 nan 8.290 nan 0.000 0.486 518 Q N 0.845 120.631 119.800 -0.025 0.000 2.045 518 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 518 Q C 1.728 177.696 176.000 -0.052 0.000 0.991 518 Q CA 1.423 57.210 55.803 -0.026 0.000 0.851 518 Q CB -0.032 28.698 28.738 -0.014 0.000 0.911 518 Q HN 0.421 nan 8.270 nan 0.000 0.418 519 E N 0.290 120.458 120.200 -0.054 0.000 2.106 519 E HA -0.178 4.172 4.350 0.000 0.000 0.192 519 E C 1.941 178.493 176.600 -0.080 0.000 0.984 519 E CA 0.840 57.195 56.400 -0.075 0.000 0.806 519 E CB -0.133 29.533 29.700 -0.056 0.000 0.750 519 E HN 0.123 nan 8.360 nan 0.000 0.458 520 R N 1.565 122.031 120.500 -0.057 0.000 2.081 520 R HA -0.049 4.291 4.340 0.000 0.000 0.235 520 R C 2.191 178.457 176.300 -0.056 0.000 1.131 520 R CA 1.446 57.515 56.100 -0.051 0.000 0.960 520 R CB -0.249 30.028 30.300 -0.037 0.000 0.856 520 R HN 0.032 nan 8.270 nan 0.000 0.436 521 R N 0.231 120.700 120.500 -0.052 0.000 2.083 521 R HA -0.153 4.187 4.340 0.000 0.000 0.237 521 R C 2.334 178.595 176.300 -0.065 0.000 1.137 521 R CA 1.919 57.996 56.100 -0.038 0.000 0.951 521 R CB -0.426 29.863 30.300 -0.018 0.000 0.851 521 R HN 0.260 nan 8.270 nan 0.000 0.434 522 K N 1.302 121.610 120.400 -0.153 0.000 2.057 522 K HA -0.218 4.102 4.320 0.000 0.000 0.207 522 K C 2.079 178.531 176.600 -0.247 0.000 1.049 522 K CA 1.729 57.795 56.287 -0.368 0.000 0.931 522 K CB -0.053 32.115 32.500 -0.553 0.000 0.714 522 K HN 0.148 nan 8.250 nan 0.000 0.440 523 E N 0.602 120.708 120.200 -0.156 0.000 2.058 523 E HA -0.211 4.139 4.350 0.000 0.000 0.194 523 E C 1.986 178.547 176.600 -0.064 0.000 0.997 523 E CA 1.605 57.945 56.400 -0.101 0.000 0.801 523 E CB -0.097 29.558 29.700 -0.076 0.000 0.746 523 E HN 0.444 nan 8.360 nan 0.000 0.450 524 I N 0.525 121.067 120.570 -0.047 0.000 2.315 524 I HA -0.261 3.909 4.170 0.000 0.000 0.248 524 I C 2.621 178.754 176.117 0.027 0.000 1.117 524 I CA 0.652 61.941 61.300 -0.018 0.000 1.404 524 I CB -0.238 37.757 38.000 -0.009 0.000 1.071 524 I HN 0.228 nan 8.210 nan 0.000 0.419 525 M N 0.222 119.856 119.600 0.058 0.000 2.117 525 M HA -0.177 4.303 4.480 0.000 0.000 0.262 525 M C 2.444 178.868 176.300 0.208 0.000 1.065 525 M CA 1.804 57.209 55.300 0.174 0.000 1.114 525 M CB -0.726 32.030 32.600 0.260 0.000 1.361 525 M HN 0.286 nan 8.290 nan 0.000 0.408 526 L N -0.639 120.647 121.223 0.105 0.000 2.141 526 L HA -0.101 4.239 4.340 0.000 0.000 0.209 526 L C 2.650 179.524 176.870 0.006 0.000 1.094 526 L CA 1.078 55.959 54.840 0.068 0.000 0.763 526 L CB -1.104 40.958 42.059 0.005 0.000 0.908 526 L HN 0.372 nan 8.230 nan 0.000 0.437 527 G N 0.015 108.809 108.800 -0.009 0.000 2.402 527 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 527 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 527 G C 1.633 176.512 174.900 -0.035 0.000 1.162 527 G CA 0.347 45.421 45.100 -0.044 0.000 0.777 527 G HN 0.194 nan 8.290 nan 0.000 0.539 528 L N 0.088 121.326 121.223 0.024 0.000 2.046 528 L HA -0.067 4.273 4.340 0.000 0.000 0.208 528 L C 2.859 179.742 176.870 0.022 0.000 1.077 528 L CA 1.479 56.356 54.840 0.061 0.000 0.747 528 L CB -0.289 41.869 42.059 0.165 0.000 0.896 528 L HN 0.232 nan 8.230 nan 0.000 0.432 529 K N 0.437 120.809 120.400 -0.047 0.000 2.032 529 K HA -0.210 4.110 4.320 0.000 0.000 0.209 529 K C 2.122 178.523 176.600 -0.332 0.000 1.048 529 K CA 1.641 57.623 56.287 -0.508 0.000 0.927 529 K CB 0.038 32.250 32.500 -0.480 0.000 0.712 529 K HN 0.229 nan 8.250 nan 0.000 0.441 530 R N 0.176 120.571 120.500 -0.175 0.000 2.276 530 R HA 0.006 4.346 4.340 0.000 0.000 0.196 530 R C 2.065 178.302 176.300 -0.105 0.000 0.961 530 R CA 0.048 56.069 56.100 -0.130 0.000 1.024 530 R CB -0.091 30.156 30.300 -0.090 0.000 0.940 530 R HN 0.130 nan 8.270 nan 0.000 0.480 531 L N 2.047 123.210 121.223 -0.100 0.000 2.013 531 L HA -0.099 4.241 4.340 0.000 0.000 0.212 531 L C -1.026 175.792 176.870 -0.087 0.000 1.073 531 L CA 2.067 56.850 54.840 -0.094 0.000 0.753 531 L CB -0.817 41.185 42.059 -0.096 0.000 0.890 531 L HN 0.005 nan 8.230 nan 0.000 0.432 532 P HA -0.137 nan 4.420 nan 0.000 0.216 532 P C 0.817 178.083 177.300 -0.057 0.000 1.150 532 P CA 1.811 64.873 63.100 -0.063 0.000 0.843 532 P CB -0.118 31.550 31.700 -0.054 0.000 0.787 533 D N -0.957 119.407 120.400 -0.061 0.000 2.117 533 D HA -0.096 4.544 4.640 0.000 0.000 0.198 533 D C 1.870 178.144 176.300 -0.044 0.000 0.982 533 D CA 0.879 54.850 54.000 -0.048 0.000 0.828 533 D CB -0.689 40.080 40.800 -0.051 0.000 0.967 533 D HN 0.134 nan 8.370 nan 0.000 0.464 534 L N 0.305 121.495 121.223 -0.055 0.000 2.156 534 L HA -0.051 4.290 4.340 0.000 0.000 0.208 534 L C 2.233 179.068 176.870 -0.058 0.000 1.095 534 L CA 0.568 55.377 54.840 -0.052 0.000 0.770 534 L CB -0.305 41.718 42.059 -0.060 0.000 0.914 534 L HN 0.108 nan 8.230 nan 0.000 0.439 535 I N 0.046 120.573 120.570 -0.071 0.000 2.179 535 I HA -0.301 3.869 4.170 0.000 0.000 0.242 535 I C 2.534 178.604 176.117 -0.079 0.000 1.088 535 I CA 1.415 62.665 61.300 -0.084 0.000 1.357 535 I CB -0.260 37.684 38.000 -0.093 0.000 1.051 535 I HN 0.191 nan 8.210 nan 0.000 0.409 536 K N 0.467 120.835 120.400 -0.053 0.000 2.113 536 K HA -0.274 4.046 4.320 0.000 0.000 0.208 536 K C 2.068 178.655 176.600 -0.022 0.000 1.047 536 K CA 1.732 58.002 56.287 -0.027 0.000 0.928 536 K CB -0.196 32.303 32.500 -0.002 0.000 0.716 536 K HN 0.331 nan 8.250 nan 0.000 0.446 537 E N 0.482 120.667 120.200 -0.024 0.000 2.110 537 E HA -0.161 4.189 4.350 0.000 0.000 0.193 537 E C 1.786 178.374 176.600 -0.020 0.000 0.988 537 E CA 0.917 57.308 56.400 -0.014 0.000 0.804 537 E CB 0.243 29.935 29.700 -0.014 0.000 0.745 537 E HN 0.052 nan 8.360 nan 0.000 0.458 538 V N 1.095 120.984 119.914 -0.042 0.000 2.453 538 V HA -0.203 3.917 4.120 0.000 0.000 0.247 538 V C 2.287 178.336 176.094 -0.075 0.000 1.048 538 V CA 1.094 63.364 62.300 -0.050 0.000 1.049 538 V CB -0.284 31.502 31.823 -0.061 0.000 0.672 538 V HN 0.334 nan 8.190 nan 0.000 0.457 539 L N 0.884 122.030 121.223 -0.128 0.000 2.191 539 L HA -0.123 4.217 4.340 0.000 0.000 0.212 539 L C 2.566 179.426 176.870 -0.016 0.000 1.103 539 L CA 1.648 56.356 54.840 -0.220 0.000 0.769 539 L CB -0.680 41.157 42.059 -0.370 0.000 0.908 539 L HN 0.546 nan 8.230 nan 0.000 0.438 540 S N 0.353 116.070 115.700 0.028 0.000 2.515 540 S HA -0.124 4.346 4.470 0.000 0.000 0.231 540 S C 1.589 176.231 174.600 0.070 0.000 0.987 540 S CA 0.510 58.756 58.200 0.075 0.000 0.936 540 S CB -0.293 62.938 63.200 0.051 0.000 0.766 540 S HN 0.593 nan 8.310 nan 0.000 0.528 541 M N -0.102 119.529 119.600 0.051 0.000 2.549 541 M HA 0.427 4.907 4.480 0.000 0.000 0.273 541 M C 0.932 177.279 176.300 0.079 0.000 1.213 541 M CA 0.213 55.544 55.300 0.052 0.000 0.976 541 M CB -0.412 32.207 32.600 0.031 0.000 1.457 541 M HN 0.046 nan 8.290 nan 0.000 0.485 542 D N 2.231 122.711 120.400 0.134 0.000 2.170 542 D HA -0.259 4.381 4.640 0.000 0.000 0.193 542 D C 1.362 177.733 176.300 0.119 0.000 1.004 542 D CA 2.435 56.570 54.000 0.226 0.000 0.860 542 D CB 0.193 41.234 40.800 0.403 0.000 0.931 542 D HN 0.447 nan 8.370 nan 0.000 0.448 543 D N 0.000 120.442 120.400 0.070 0.000 2.117 543 D HA -0.137 4.503 4.640 0.000 0.000 0.197 543 D C 2.002 178.291 176.300 -0.018 0.000 0.987 543 D CA 0.692 54.693 54.000 0.001 0.000 0.829 543 D CB -0.242 40.566 40.800 0.013 0.000 0.961 543 D HN 0.436 nan 8.370 nan 0.000 0.460 544 E N 0.597 120.804 120.200 0.011 0.000 2.058 544 E HA -0.139 4.211 4.350 0.000 0.000 0.194 544 E C 2.318 178.924 176.600 0.010 0.000 0.997 544 E CA 0.536 56.942 56.400 0.009 0.000 0.801 544 E CB -0.054 29.658 29.700 0.020 0.000 0.746 544 E HN 0.295 nan 8.360 nan 0.000 0.450 545 I N 1.158 121.749 120.570 0.035 0.000 2.226 545 I HA -0.251 3.919 4.170 0.000 0.000 0.245 545 I C 2.628 178.752 176.117 0.012 0.000 1.100 545 I CA 1.160 62.503 61.300 0.071 0.000 1.374 545 I CB -1.392 36.710 38.000 0.170 0.000 1.057 545 I HN 0.185 nan 8.210 nan 0.000 0.413 546 Q N 1.341 121.043 119.800 -0.163 0.000 2.096 546 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 546 Q C 2.225 178.138 176.000 -0.146 0.000 0.982 546 Q CA 1.921 57.502 55.803 -0.369 0.000 0.850 546 Q CB 0.078 28.503 28.738 -0.521 0.000 0.901 546 Q HN 0.436 nan 8.270 nan 0.000 0.422 547 K N -0.014 120.334 120.400 -0.086 0.000 2.032 547 K HA -0.186 4.134 4.320 0.000 0.000 0.209 547 K C 2.106 178.695 176.600 -0.019 0.000 1.048 547 K CA 1.303 57.562 56.287 -0.047 0.000 0.927 547 K CB -0.274 32.209 32.500 -0.029 0.000 0.712 547 K HN 0.178 nan 8.250 nan 0.000 0.441 548 L N 1.237 122.460 121.223 -0.001 0.000 2.042 548 L HA -0.167 4.173 4.340 0.000 0.000 0.210 548 L C 2.183 179.071 176.870 0.031 0.000 1.076 548 L CA 1.931 56.784 54.840 0.020 0.000 0.749 548 L CB -0.799 41.279 42.059 0.032 0.000 0.893 548 L HN 0.157 nan 8.230 nan 0.000 0.432 549 A N -0.913 121.928 122.820 0.036 0.000 1.917 549 A HA -0.307 4.013 4.320 0.000 0.000 0.219 549 A C 2.396 180.010 177.584 0.050 0.000 1.182 549 A CA 2.916 54.986 52.037 0.056 0.000 0.633 549 A CB -1.541 17.508 19.000 0.081 0.000 0.819 549 A HN 0.671 nan 8.150 nan 0.000 0.448 550 T N -2.136 112.421 114.554 0.006 0.000 2.788 550 T HA -0.149 4.201 4.350 0.000 0.000 0.268 550 T C 1.581 176.298 174.700 0.027 0.000 1.044 550 T CA 1.602 63.690 62.100 -0.020 0.000 1.139 550 T CB -0.430 68.395 68.868 -0.072 0.000 0.867 550 T HN 0.639 nan 8.240 nan 0.000 0.454 551 E N 0.967 121.189 120.200 0.036 0.000 2.150 551 E HA 0.080 4.430 4.350 0.000 0.000 0.193 551 E C 1.938 178.588 176.600 0.083 0.000 0.985 551 E CA 0.829 57.264 56.400 0.058 0.000 0.814 551 E CB -0.219 29.506 29.700 0.041 0.000 0.752 551 E HN 0.504 nan 8.360 nan 0.000 0.466 552 L N 0.299 121.566 121.223 0.073 0.000 2.591 552 L HA 0.004 4.344 4.340 0.000 0.000 0.228 552 L C 1.929 178.835 176.870 0.060 0.000 1.133 552 L CA -0.121 54.759 54.840 0.066 0.000 0.880 552 L CB -0.223 41.865 42.059 0.049 0.000 1.033 552 L HN 0.182 nan 8.230 nan 0.000 0.450 553 Y N 1.298 121.549 120.300 -0.081 0.000 2.102 553 Y HA -0.372 4.178 4.550 0.000 0.000 0.280 553 Y C 2.307 178.101 175.900 -0.178 0.000 1.178 553 Y CA 2.216 60.204 58.100 -0.186 0.000 1.146 553 Y CB -0.334 37.919 38.460 -0.344 0.000 0.968 553 Y HN 0.266 nan 8.280 nan 0.000 0.504 554 H N -0.811 118.244 119.070 -0.026 0.000 2.548 554 H HA 0.062 4.618 4.556 0.000 0.000 0.268 554 H C 0.520 175.805 175.328 -0.071 0.000 0.975 554 H CA 0.069 56.056 56.048 -0.102 0.000 1.195 554 H CB 0.066 29.859 29.762 0.051 0.000 1.397 554 H HN 0.228 nan 8.280 nan 0.000 0.572 555 Q N 0.921 120.756 119.800 0.058 0.000 2.392 555 Q HA 0.029 4.369 4.340 0.000 0.000 0.262 555 Q C 0.864 176.884 176.000 0.033 0.000 1.003 555 Q CA 0.183 56.016 55.803 0.050 0.000 0.888 555 Q CB 1.119 29.884 28.738 0.045 0.000 1.260 555 Q HN 0.289 nan 8.270 nan 0.000 0.435 556 K N 0.179 120.607 120.400 0.047 0.000 2.276 556 K HA 0.191 4.511 4.320 0.000 0.000 0.198 556 K C 0.295 176.944 176.600 0.082 0.000 1.052 556 K CA 0.357 56.683 56.287 0.065 0.000 0.984 556 K CB 0.658 33.199 32.500 0.069 0.000 0.836 556 K HN 0.321 nan 8.250 nan 0.000 0.490 557 S N 0.105 115.832 115.700 0.045 0.000 2.568 557 S HA 0.520 4.990 4.470 0.000 0.000 0.293 557 S C -1.449 173.142 174.600 -0.015 0.000 1.089 557 S CA -0.706 57.494 58.200 -0.000 0.000 0.945 557 S CB 2.662 65.831 63.200 -0.052 0.000 1.077 557 S HN -0.036 nan 8.310 nan 0.000 0.485 558 V N 3.973 123.864 119.914 -0.039 0.000 2.777 558 V HA 0.545 4.665 4.120 0.000 0.000 0.306 558 V C -1.881 174.187 176.094 -0.044 0.000 1.112 558 V CA -0.698 61.586 62.300 -0.026 0.000 0.917 558 V CB 1.571 33.395 31.823 0.002 0.000 1.018 558 V HN 0.810 nan 8.190 nan 0.000 0.426 559 L N 7.115 128.318 121.223 -0.035 0.000 2.282 559 L HA 0.609 4.949 4.340 0.000 0.000 0.288 559 L C -0.477 176.391 176.870 -0.004 0.000 1.033 559 L CA -0.478 54.345 54.840 -0.028 0.000 0.807 559 L CB 1.536 43.579 42.059 -0.028 0.000 1.209 559 L HN 0.482 nan 8.230 nan 0.000 0.423 560 I N 4.377 124.952 120.570 0.008 0.000 2.354 560 I HA 0.392 4.562 4.170 0.000 0.000 0.286 560 I C -0.312 175.830 176.117 0.042 0.000 1.007 560 I CA -0.262 61.050 61.300 0.021 0.000 1.167 560 I CB 1.394 39.405 38.000 0.018 0.000 1.320 560 I HN 0.570 nan 8.210 nan 0.000 0.458 561 M N 5.340 124.964 119.600 0.040 0.000 2.364 561 M HA 0.782 5.262 4.480 0.000 0.000 0.334 561 M C 0.152 176.494 176.300 0.070 0.000 1.107 561 M CA -0.395 54.937 55.300 0.053 0.000 0.988 561 M CB 2.396 35.009 32.600 0.022 0.000 1.673 561 M HN 0.712 nan 8.290 nan 0.000 0.441 562 G N 1.822 110.687 108.800 0.109 0.000 2.559 562 G HA2 0.760 4.720 3.960 0.000 0.000 0.291 562 G HA3 0.760 4.720 3.960 0.000 0.000 0.291 562 G C -1.940 173.044 174.900 0.141 0.000 1.424 562 G CA -0.979 44.202 45.100 0.136 0.000 0.786 562 G HN 0.855 nan 8.290 nan 0.000 0.485 563 R N -1.113 119.474 120.500 0.144 0.000 2.831 563 R HA 0.823 5.163 4.340 0.000 0.000 0.266 563 R C 0.852 177.225 176.300 0.122 0.000 1.051 563 R CA 0.011 56.155 56.100 0.075 0.000 0.943 563 R CB 0.959 31.249 30.300 -0.016 0.000 1.228 563 R HN 2.303 nan 8.270 nan 0.000 0.467 564 G N 0.690 109.508 108.800 0.030 0.000 2.660 564 G HA2 -0.433 3.527 3.960 0.000 0.000 0.321 564 G HA3 -0.433 3.527 3.960 0.000 0.000 0.321 564 G C 0.417 175.296 174.900 -0.035 0.000 1.246 564 G CA 0.974 46.056 45.100 -0.030 0.000 1.000 564 G HN 0.695 nan 8.290 nan 0.000 0.550 565 Y N 1.194 121.495 120.300 0.001 0.000 2.315 565 Y HA -0.033 4.517 4.550 -0.000 0.000 0.288 565 Y C 2.720 178.429 175.900 -0.319 0.000 1.154 565 Y CA 2.092 60.077 58.100 -0.192 0.000 1.229 565 Y CB -0.095 38.178 38.460 -0.312 0.000 0.980 565 Y HN 0.523 nan 8.280 nan 0.000 0.540 566 H N -2.432 116.800 119.070 0.270 0.000 2.505 566 H HA 0.014 4.570 4.556 0.000 0.000 0.289 566 H C 1.115 176.561 175.328 0.198 0.000 1.052 566 H CA -0.094 56.081 56.048 0.211 0.000 1.156 566 H CB -0.115 29.753 29.762 0.177 0.000 1.507 566 H HN 0.341 nan 8.280 nan 0.000 0.548 567 Y N 2.191 122.544 120.300 0.089 0.000 2.184 567 Y HA -0.055 4.495 4.550 0.000 0.000 0.290 567 Y C 2.432 178.333 175.900 0.001 0.000 1.129 567 Y CA 1.120 59.241 58.100 0.036 0.000 1.144 567 Y CB -0.410 38.051 38.460 0.002 0.000 0.995 567 Y HN 0.166 nan 8.280 nan 0.000 0.513 568 A N -0.616 122.142 122.820 -0.103 0.000 1.940 568 A HA -0.205 4.115 4.320 0.000 0.000 0.219 568 A C 2.232 179.740 177.584 -0.126 0.000 1.176 568 A CA 2.353 54.272 52.037 -0.196 0.000 0.631 568 A CB -1.316 17.674 19.000 -0.017 0.000 0.814 568 A HN 0.516 nan 8.150 nan 0.000 0.446 569 T N -0.501 114.084 114.554 0.052 0.000 2.684 569 T HA -0.219 4.132 4.350 0.000 0.000 0.267 569 T C 1.932 176.621 174.700 -0.019 0.000 1.036 569 T CA 1.701 63.851 62.100 0.084 0.000 1.148 569 T CB -0.779 68.229 68.868 0.233 0.000 0.863 569 T HN 0.623 nan 8.240 nan 0.000 0.436 570 C N 1.040 120.336 119.300 -0.007 0.000 2.446 570 C HA 0.096 4.556 4.460 0.000 0.000 0.277 570 C C 2.751 177.660 174.990 -0.135 0.000 1.275 570 C CA 0.181 59.186 59.018 -0.022 0.000 1.727 570 C CB -1.485 26.296 27.740 0.069 0.000 2.010 570 C HN 0.497 nan 8.230 nan 0.000 0.486 571 L N 0.823 121.856 121.223 -0.318 0.000 2.017 571 L HA -0.160 4.180 4.340 0.000 0.000 0.208 571 L C 2.783 179.324 176.870 -0.548 0.000 1.073 571 L CA 1.842 56.382 54.840 -0.500 0.000 0.745 571 L CB -0.746 40.805 42.059 -0.847 0.000 0.894 571 L HN 0.305 nan 8.230 nan 0.000 0.432 572 E N 0.649 120.501 120.200 -0.581 0.000 2.047 572 E HA -0.143 4.207 4.350 0.000 0.000 0.191 572 E C 2.091 178.596 176.600 -0.158 0.000 0.987 572 E CA 1.535 57.740 56.400 -0.324 0.000 0.799 572 E CB -0.501 28.924 29.700 -0.458 0.000 0.752 572 E HN 0.301 nan 8.360 nan 0.000 0.449 573 G N 0.331 109.054 108.800 -0.129 0.000 2.440 573 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 573 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 573 G C 1.721 176.607 174.900 -0.023 0.000 1.154 573 G CA 1.276 46.344 45.100 -0.054 0.000 0.767 573 G HN 0.463 nan 8.290 nan 0.000 0.552 574 A N 0.353 123.155 122.820 -0.029 0.000 1.902 574 A HA 0.077 4.397 4.320 0.000 0.000 0.217 574 A C 2.334 179.941 177.584 0.038 0.000 1.181 574 A CA 1.688 53.731 52.037 0.009 0.000 0.623 574 A CB -0.407 18.598 19.000 0.008 0.000 0.818 574 A HN 0.466 nan 8.150 nan 0.000 0.443 575 L N -0.609 120.640 121.223 0.044 0.000 2.093 575 L HA -0.072 4.268 4.340 0.000 0.000 0.208 575 L C 2.071 178.974 176.870 0.056 0.000 1.085 575 L CA 1.919 56.809 54.840 0.085 0.000 0.755 575 L CB -0.528 41.636 42.059 0.175 0.000 0.904 575 L HN 0.137 nan 8.230 nan 0.000 0.435 576 K N 0.013 120.429 120.400 0.028 0.000 2.002 576 K HA -0.097 4.223 4.320 0.000 0.000 0.209 576 K C 2.198 178.816 176.600 0.031 0.000 1.048 576 K CA 2.025 58.324 56.287 0.021 0.000 0.930 576 K CB -0.546 31.954 32.500 0.001 0.000 0.714 576 K HN 0.408 nan 8.250 nan 0.000 0.438 577 I N 1.092 121.680 120.570 0.031 0.000 2.226 577 I HA -0.274 3.896 4.170 0.000 0.000 0.245 577 I C 2.426 178.568 176.117 0.043 0.000 1.100 577 I CA 1.177 62.496 61.300 0.032 0.000 1.374 577 I CB -0.165 37.856 38.000 0.036 0.000 1.057 577 I HN 0.157 nan 8.210 nan 0.000 0.413 578 K N 0.510 120.951 120.400 0.070 0.000 2.009 578 K HA -0.273 4.047 4.320 0.000 0.000 0.210 578 K C 2.126 178.794 176.600 0.114 0.000 1.049 578 K CA 1.901 58.247 56.287 0.098 0.000 0.929 578 K CB -0.207 32.352 32.500 0.099 0.000 0.714 578 K HN 0.326 nan 8.250 nan 0.000 0.440 579 E N 0.715 120.968 120.200 0.089 0.000 2.072 579 E HA -0.171 4.179 4.350 0.000 0.000 0.191 579 E C 1.855 178.536 176.600 0.135 0.000 0.985 579 E CA 1.461 57.926 56.400 0.108 0.000 0.801 579 E CB 0.092 29.833 29.700 0.069 0.000 0.750 579 E HN 0.460 nan 8.360 nan 0.000 0.452 580 I N -2.958 117.621 120.570 0.015 0.000 4.187 580 I HA 0.192 4.362 4.170 0.000 0.000 0.326 580 I C 2.003 177.843 176.117 -0.463 0.000 1.302 580 I CA 0.558 61.793 61.300 -0.108 0.000 1.196 580 I CB 0.541 38.543 38.000 0.004 0.000 1.095 580 I HN -0.058 nan 8.210 nan 0.000 0.411 581 T N -2.782 111.562 114.554 -0.351 0.000 3.022 581 T HA 0.092 4.442 4.350 0.000 0.000 0.250 581 T C 0.645 175.118 174.700 -0.378 0.000 1.060 581 T CA 0.152 62.056 62.100 -0.327 0.000 1.013 581 T CB -0.362 68.463 68.868 -0.071 0.000 0.982 581 T HN 0.381 nan 8.240 nan 0.000 0.508 582 Y N -0.206 120.087 120.300 -0.012 0.000 3.721 582 Y HA -0.187 4.363 4.550 0.000 0.000 0.218 582 Y C 0.294 176.206 175.900 0.021 0.000 1.188 582 Y CA -0.067 58.009 58.100 -0.040 0.000 1.607 582 Y CB -2.979 35.396 38.460 -0.141 0.000 1.496 582 Y HN 0.500 nan 8.280 nan 0.000 0.626 583 M N 0.303 119.981 119.600 0.129 0.000 2.409 583 M HA 0.312 4.792 4.480 0.000 0.000 0.329 583 M C 0.636 177.036 176.300 0.167 0.000 1.180 583 M CA -0.615 54.757 55.300 0.120 0.000 1.053 583 M CB 0.955 33.599 32.600 0.072 0.000 1.586 583 M HN 0.402 nan 8.290 nan 0.000 0.461 584 H N 2.852 121.949 119.070 0.045 0.000 2.982 584 H HA 0.270 4.826 4.556 0.000 0.000 0.261 584 H C -0.814 174.535 175.328 0.035 0.000 1.603 584 H CA -0.640 55.432 56.048 0.040 0.000 1.398 584 H CB 0.213 29.996 29.762 0.034 0.000 1.693 584 H HN 0.633 nan 8.280 nan 0.000 0.535 585 S N 3.388 119.179 115.700 0.152 0.000 2.508 585 S HA 0.289 4.759 4.470 0.000 0.000 0.284 585 S C -0.249 174.383 174.600 0.053 0.000 1.192 585 S CA -1.006 57.220 58.200 0.043 0.000 1.070 585 S CB 2.671 65.901 63.200 0.050 0.000 1.004 585 S HN 0.788 nan 8.310 nan 0.000 0.493 586 E N 1.435 121.625 120.200 -0.017 0.000 2.275 586 E HA 0.515 4.865 4.350 0.000 0.000 0.270 586 E C -0.311 176.299 176.600 0.017 0.000 0.882 586 E CA -0.884 55.523 56.400 0.011 0.000 0.758 586 E CB 1.542 31.222 29.700 -0.033 0.000 1.195 586 E HN 0.878 nan 8.360 nan 0.000 0.419 587 G N 3.915 112.737 108.800 0.036 0.000 2.390 587 G HA2 0.540 4.500 3.960 0.000 0.000 0.270 587 G HA3 0.540 4.500 3.960 0.000 0.000 0.270 587 G C -0.467 174.506 174.900 0.122 0.000 1.211 587 G CA -0.351 44.782 45.100 0.055 0.000 0.842 587 G HN 0.490 nan 8.290 nan 0.000 0.519 588 I N 1.751 122.406 120.570 0.142 0.000 2.499 588 I HA 0.156 4.326 4.170 0.000 0.000 0.288 588 I C -0.573 175.627 176.117 0.139 0.000 1.048 588 I CA -0.909 60.472 61.300 0.135 0.000 1.062 588 I CB 2.303 40.339 38.000 0.061 0.000 1.238 588 I HN 0.303 nan 8.210 nan 0.000 0.426 589 L N 6.203 127.466 121.223 0.067 0.000 2.477 589 L HA 0.215 4.555 4.340 0.000 0.000 0.272 589 L C 1.383 178.208 176.870 -0.076 0.000 1.157 589 L CA 0.711 55.450 54.840 -0.167 0.000 0.889 589 L CB 1.134 42.889 42.059 -0.507 0.000 1.158 589 L HN 0.818 nan 8.230 nan 0.000 0.473 590 A N 4.437 127.228 122.820 -0.048 0.000 1.940 590 A HA -0.091 4.229 4.320 0.000 0.000 0.219 590 A C 1.937 179.488 177.584 -0.056 0.000 1.176 590 A CA 1.596 53.612 52.037 -0.035 0.000 0.631 590 A CB -1.238 17.748 19.000 -0.023 0.000 0.814 590 A HN 0.950 nan 8.150 nan 0.000 0.446 591 G N -1.107 107.652 108.800 -0.068 0.000 2.509 591 G HA2 -0.097 3.863 3.960 0.000 0.000 0.218 591 G HA3 -0.097 3.863 3.960 0.000 0.000 0.218 591 G C 1.220 176.117 174.900 -0.006 0.000 1.124 591 G CA 0.736 45.806 45.100 -0.050 0.000 0.776 591 G HN 0.488 nan 8.290 nan 0.000 0.547 592 E N -0.069 120.134 120.200 0.003 0.000 2.478 592 E HA 0.154 4.504 4.350 0.000 0.000 0.194 592 E C 2.451 179.060 176.600 0.015 0.000 1.045 592 E CA -0.226 56.230 56.400 0.093 0.000 0.868 592 E CB 0.137 29.872 29.700 0.058 0.000 0.885 592 E HN 0.420 nan 8.360 nan 0.000 0.505 593 L N 1.290 122.484 121.223 -0.048 0.000 2.013 593 L HA -0.244 4.096 4.340 0.000 0.000 0.212 593 L C 2.419 179.224 176.870 -0.108 0.000 1.073 593 L CA 1.869 56.673 54.840 -0.060 0.000 0.753 593 L CB -0.431 41.591 42.059 -0.061 0.000 0.890 593 L HN 0.132 nan 8.230 nan 0.000 0.432 594 K N -1.377 118.888 120.400 -0.225 0.000 2.515 594 K HA -0.142 4.178 4.320 0.000 0.000 0.196 594 K C 0.905 177.303 176.600 -0.337 0.000 1.038 594 K CA 1.086 57.194 56.287 -0.299 0.000 0.967 594 K CB -0.225 32.047 32.500 -0.380 0.000 0.780 594 K HN 0.439 nan 8.250 nan 0.000 0.483 595 H N -0.430 118.630 119.070 -0.016 0.000 2.507 595 H HA 0.234 4.790 4.556 0.000 0.000 0.294 595 H C 1.008 176.332 175.328 -0.007 0.000 1.064 595 H CA 0.559 56.599 56.048 -0.012 0.000 1.138 595 H CB 1.309 31.062 29.762 -0.015 0.000 1.515 595 H HN 0.591 nan 8.280 nan 0.000 0.547 596 G N 0.784 109.620 108.800 0.058 0.000 3.898 596 G HA2 -0.192 3.768 3.960 0.000 0.000 0.196 596 G HA3 -0.192 3.768 3.960 0.000 0.000 0.196 596 G C -1.287 173.625 174.900 0.021 0.000 1.322 596 G CA -0.307 44.818 45.100 0.041 0.000 0.942 596 G HN 0.179 nan 8.290 nan 0.000 0.400 597 P HA 0.059 nan 4.420 nan 0.000 0.219 597 P C 2.022 179.320 177.300 -0.003 0.000 1.146 597 P CA 0.854 63.961 63.100 0.012 0.000 0.808 597 P CB -0.021 31.689 31.700 0.017 0.000 0.779 598 L N 0.039 121.253 121.223 -0.014 0.000 2.127 598 L HA -0.154 4.186 4.340 0.000 0.000 0.211 598 L C 2.151 179.013 176.870 -0.015 0.000 1.089 598 L CA 1.854 56.681 54.840 -0.021 0.000 0.757 598 L CB -1.437 40.600 42.059 -0.036 0.000 0.899 598 L HN -0.091 nan 8.230 nan 0.000 0.434 599 A N -0.962 121.853 122.820 -0.009 0.000 2.032 599 A HA -0.234 4.086 4.320 0.000 0.000 0.221 599 A C 2.148 179.730 177.584 -0.003 0.000 1.165 599 A CA 1.917 53.952 52.037 -0.004 0.000 0.645 599 A CB -0.853 18.148 19.000 0.002 0.000 0.807 599 A HN 0.445 nan 8.150 nan 0.000 0.453 600 L N -0.650 120.570 121.223 -0.004 0.000 2.395 600 L HA 0.107 4.447 4.340 0.000 0.000 0.218 600 L C 0.629 177.493 176.870 -0.009 0.000 1.130 600 L CA 0.739 55.575 54.840 -0.006 0.000 0.826 600 L CB -0.136 41.917 42.059 -0.010 0.000 0.941 600 L HN 0.115 nan 8.230 nan 0.000 0.451 601 V N 1.695 121.603 119.914 -0.011 0.000 2.455 601 V HA 0.332 4.452 4.120 0.000 0.000 0.273 601 V C -0.291 175.798 176.094 -0.008 0.000 1.045 601 V CA -0.354 61.939 62.300 -0.011 0.000 0.976 601 V CB 0.841 32.656 31.823 -0.014 0.000 0.993 601 V HN 0.492 nan 8.190 nan 0.000 0.475 602 D N 2.618 123.015 120.400 -0.006 0.000 2.759 602 D HA 0.241 4.881 4.640 0.000 0.000 0.321 602 D C 0.644 176.943 176.300 -0.002 0.000 1.267 602 D CA -0.900 53.097 54.000 -0.004 0.000 0.933 602 D CB 1.123 41.922 40.800 -0.002 0.000 1.431 602 D HN 0.130 nan 8.370 nan 0.000 0.504 603 K N -0.736 119.664 120.400 -0.000 0.000 2.152 603 K HA -0.005 4.315 4.320 0.000 0.000 0.206 603 K C 1.433 178.036 176.600 0.005 0.000 1.048 603 K CA 1.187 57.475 56.287 0.002 0.000 0.933 603 K CB -0.216 32.285 32.500 0.003 0.000 0.721 603 K HN 0.455 nan 8.250 nan 0.000 0.447 604 L N 0.201 121.427 121.223 0.006 0.000 2.509 604 L HA 0.092 4.432 4.340 0.000 0.000 0.222 604 L C 0.677 177.553 176.870 0.009 0.000 1.123 604 L CA -0.366 54.480 54.840 0.009 0.000 0.856 604 L CB 0.037 42.102 42.059 0.009 0.000 0.985 604 L HN 0.208 nan 8.230 nan 0.000 0.456 605 M N 1.970 121.572 119.600 0.003 0.000 2.077 605 M HA 0.378 4.858 4.480 0.000 0.000 0.348 605 M C -2.510 173.790 176.300 -0.001 0.000 1.252 605 M CA -2.596 52.703 55.300 -0.002 0.000 1.096 605 M CB 0.488 33.082 32.600 -0.009 0.000 1.568 605 M HN -0.291 nan 8.290 nan 0.000 0.456 606 P HA 0.264 nan 4.420 nan 0.000 0.271 606 P C -1.297 176.002 177.300 -0.001 0.000 1.216 606 P CA -0.320 62.784 63.100 0.006 0.000 0.771 606 P CB 0.692 32.401 31.700 0.014 0.000 0.864 607 V N 4.780 124.695 119.914 0.001 0.000 2.638 607 V HA 0.427 4.547 4.120 0.000 0.000 0.306 607 V C -0.040 176.056 176.094 0.003 0.000 1.052 607 V CA -0.467 61.831 62.300 -0.002 0.000 0.885 607 V CB 1.997 33.817 31.823 -0.006 0.000 0.999 607 V HN 0.381 nan 8.190 nan 0.000 0.424 608 I N 5.230 125.803 120.570 0.005 0.000 2.382 608 I HA 0.503 4.673 4.170 0.000 0.000 0.286 608 I C -0.305 175.816 176.117 0.007 0.000 1.002 608 I CA -0.193 61.112 61.300 0.008 0.000 1.135 608 I CB 1.587 39.595 38.000 0.014 0.000 1.288 608 I HN 0.420 nan 8.210 nan 0.000 0.448 609 M N 6.834 126.434 119.600 0.000 0.000 2.436 609 M HA 0.558 5.038 4.480 0.000 0.000 0.331 609 M C -0.792 175.502 176.300 -0.011 0.000 1.135 609 M CA -0.609 54.689 55.300 -0.003 0.000 0.987 609 M CB 2.457 35.047 32.600 -0.016 0.000 1.687 609 M HN 0.370 nan 8.290 nan 0.000 0.445 610 I N 4.197 124.761 120.570 -0.009 0.000 2.330 610 I HA 0.422 4.592 4.170 0.000 0.000 0.289 610 I C -0.719 175.358 176.117 -0.066 0.000 1.001 610 I CA -0.220 61.049 61.300 -0.052 0.000 1.193 610 I CB 0.849 38.824 38.000 -0.042 0.000 1.345 610 I HN 0.588 nan 8.210 nan 0.000 0.461 611 I N 7.113 127.639 120.570 -0.074 0.000 2.521 611 I HA 0.352 4.522 4.170 0.000 0.000 0.277 611 I C -0.457 175.678 176.117 0.031 0.000 1.054 611 I CA -0.276 61.006 61.300 -0.031 0.000 1.117 611 I CB 0.862 38.831 38.000 -0.053 0.000 1.217 611 I HN 0.423 nan 8.210 nan 0.000 0.469 612 M N 3.713 123.340 119.600 0.045 0.000 2.654 612 M HA 0.490 4.970 4.480 0.000 0.000 0.310 612 M C 0.195 176.662 176.300 0.278 0.000 1.211 612 M CA -0.711 54.658 55.300 0.115 0.000 0.947 612 M CB 1.697 34.304 32.600 0.012 0.000 1.647 612 M HN 0.387 nan 8.290 nan 0.000 0.481 613 R N 2.049 122.683 120.500 0.224 0.000 2.612 613 R HA 0.161 4.501 4.340 0.000 0.000 0.273 613 R C -0.945 175.487 176.300 0.220 0.000 1.376 613 R CA -0.040 56.137 56.100 0.127 0.000 1.171 613 R CB -0.473 29.800 30.300 -0.046 0.000 1.151 613 R HN 0.604 nan 8.270 nan 0.000 0.560 614 D N -1.875 118.680 120.400 0.257 0.000 2.798 614 D HA -0.027 4.613 4.640 0.000 0.000 0.308 614 D C 0.749 177.241 176.300 0.321 0.000 1.187 614 D CA -0.829 53.350 54.000 0.298 0.000 1.033 614 D CB 0.049 41.080 40.800 0.385 0.000 1.445 614 D HN 0.389 nan 8.370 nan 0.000 0.550 615 H N -2.660 116.515 119.070 0.176 0.000 2.543 615 H HA 0.009 4.565 4.556 0.000 0.000 0.286 615 H C 0.979 176.399 175.328 0.153 0.000 1.037 615 H CA 1.359 57.494 56.048 0.143 0.000 1.250 615 H CB -0.268 29.564 29.762 0.117 0.000 1.373 615 H HN 0.378 nan 8.280 nan 0.000 0.580 616 T N -3.132 111.327 114.554 -0.160 0.000 3.188 616 T HA -0.071 4.280 4.350 0.000 0.000 0.250 616 T C 1.340 176.059 174.700 0.031 0.000 1.077 616 T CA -0.334 61.667 62.100 -0.165 0.000 0.967 616 T CB -0.634 68.146 68.868 -0.147 0.000 1.006 616 T HN 0.491 nan 8.240 nan 0.000 0.552 617 Y N 2.465 122.762 120.300 -0.004 0.000 2.114 617 Y HA 0.021 4.571 4.550 0.000 0.000 0.284 617 Y C 2.652 178.550 175.900 -0.003 0.000 1.143 617 Y CA 1.520 59.629 58.100 0.014 0.000 1.135 617 Y CB -0.879 37.599 38.460 0.031 0.000 0.980 617 Y HN 0.345 nan 8.280 nan 0.000 0.499 618 A N 0.264 123.121 122.820 0.062 0.000 1.908 618 A HA -0.239 4.081 4.320 0.000 0.000 0.218 618 A C 2.201 179.729 177.584 -0.093 0.000 1.181 618 A CA 2.186 54.206 52.037 -0.029 0.000 0.627 618 A CB -0.610 18.415 19.000 0.041 0.000 0.818 618 A HN 0.551 nan 8.150 nan 0.000 0.445 619 K N -0.945 119.412 120.400 -0.072 0.000 2.097 619 K HA -0.107 4.213 4.320 0.000 0.000 0.205 619 K C 2.052 178.593 176.600 -0.099 0.000 1.050 619 K CA 1.297 57.537 56.287 -0.078 0.000 0.938 619 K CB -0.437 32.019 32.500 -0.072 0.000 0.718 619 K HN 0.567 nan 8.250 nan 0.000 0.442 620 C N 1.229 120.457 119.300 -0.121 0.000 2.446 620 C HA -0.064 4.396 4.460 0.000 0.000 0.277 620 C C 2.680 177.558 174.990 -0.185 0.000 1.275 620 C CA 0.458 59.396 59.018 -0.134 0.000 1.727 620 C CB -0.546 27.119 27.740 -0.124 0.000 2.010 620 C HN 0.473 nan 8.230 nan 0.000 0.486 621 Q N 0.998 120.626 119.800 -0.286 0.000 2.096 621 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 621 Q C 2.089 178.002 176.000 -0.145 0.000 0.982 621 Q CA 1.319 56.968 55.803 -0.257 0.000 0.850 621 Q CB -0.963 27.587 28.738 -0.314 0.000 0.901 621 Q HN 0.756 nan 8.270 nan 0.000 0.422 622 N N 0.360 118.989 118.700 -0.119 0.000 2.104 622 N HA -0.178 4.562 4.740 0.000 0.000 0.190 622 N C 1.635 177.098 175.510 -0.078 0.000 1.024 622 N CA 1.617 54.617 53.050 -0.084 0.000 0.853 622 N CB 0.101 38.545 38.487 -0.072 0.000 1.008 622 N HN 0.198 nan 8.380 nan 0.000 0.424 623 A N 1.302 124.073 122.820 -0.082 0.000 1.898 623 A HA -0.090 4.230 4.320 0.000 0.000 0.216 623 A C 2.246 179.792 177.584 -0.063 0.000 1.181 623 A CA 0.867 52.862 52.037 -0.070 0.000 0.620 623 A CB -0.787 18.175 19.000 -0.064 0.000 0.819 623 A HN 0.366 nan 8.150 nan 0.000 0.442 624 L N -0.012 121.168 121.223 -0.072 0.000 2.042 624 L HA -0.245 4.095 4.340 0.000 0.000 0.210 624 L C 2.499 179.338 176.870 -0.053 0.000 1.076 624 L CA 2.385 57.188 54.840 -0.062 0.000 0.749 624 L CB -0.640 41.374 42.059 -0.075 0.000 0.893 624 L HN 0.519 nan 8.230 nan 0.000 0.432 625 Q N -1.095 118.670 119.800 -0.058 0.000 2.050 625 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 625 Q C 2.252 178.228 176.000 -0.041 0.000 0.980 625 Q CA 2.119 57.894 55.803 -0.046 0.000 0.840 625 Q CB -0.261 28.448 28.738 -0.048 0.000 0.898 625 Q HN 0.646 nan 8.270 nan 0.000 0.424 626 Q N -0.219 119.553 119.800 -0.046 0.000 2.096 626 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 626 Q C 2.220 178.198 176.000 -0.036 0.000 0.982 626 Q CA 1.536 57.313 55.803 -0.044 0.000 0.850 626 Q CB -0.035 28.671 28.738 -0.054 0.000 0.901 626 Q HN 0.224 nan 8.270 nan 0.000 0.422 627 V N -0.005 119.887 119.914 -0.036 0.000 2.358 627 V HA -0.201 3.919 4.120 0.000 0.000 0.246 627 V C 2.196 178.276 176.094 -0.023 0.000 1.047 627 V CA 1.270 63.553 62.300 -0.028 0.000 1.035 627 V CB -0.357 31.449 31.823 -0.027 0.000 0.658 627 V HN 0.181 nan 8.190 nan 0.000 0.452 628 V N 0.444 120.343 119.914 -0.025 0.000 2.343 628 V HA -0.261 3.859 4.120 0.000 0.000 0.247 628 V C 2.724 178.807 176.094 -0.018 0.000 1.051 628 V CA 1.964 64.252 62.300 -0.020 0.000 1.036 628 V CB -1.089 30.721 31.823 -0.021 0.000 0.654 628 V HN 0.562 nan 8.190 nan 0.000 0.451 629 A N -0.246 122.562 122.820 -0.021 0.000 1.940 629 A HA -0.194 4.126 4.320 0.000 0.000 0.219 629 A C 2.111 179.685 177.584 -0.016 0.000 1.176 629 A CA 1.357 53.383 52.037 -0.018 0.000 0.631 629 A CB -0.380 18.607 19.000 -0.022 0.000 0.814 629 A HN 0.417 nan 8.150 nan 0.000 0.446 630 R N -1.537 118.953 120.500 -0.017 0.000 2.325 630 R HA 0.054 4.394 4.340 0.000 0.000 0.214 630 R C 0.520 176.814 176.300 -0.011 0.000 0.961 630 R CA 0.708 56.800 56.100 -0.014 0.000 1.086 630 R CB -0.205 30.085 30.300 -0.016 0.000 1.037 630 R HN 0.614 nan 8.270 nan 0.000 0.493 631 Q N -1.629 118.165 119.800 -0.010 0.000 2.385 631 Q HA -0.116 4.224 4.340 0.000 0.000 0.215 631 Q C -0.029 175.967 176.000 -0.006 0.000 0.671 631 Q CA 1.064 56.863 55.803 -0.007 0.000 1.335 631 Q CB -1.774 26.961 28.738 -0.005 0.000 1.425 631 Q HN 0.519 nan 8.270 nan 0.000 0.781 632 G N 0.626 109.421 108.800 -0.008 0.000 2.491 632 G HA2 0.426 4.386 3.960 0.000 0.000 0.242 632 G HA3 0.426 4.386 3.960 0.000 0.000 0.242 632 G C -0.430 174.467 174.900 -0.006 0.000 1.266 632 G CA -0.318 44.777 45.100 -0.007 0.000 0.844 632 G HN 0.210 nan 8.290 nan 0.000 0.571 633 R N 2.326 122.825 120.500 -0.002 0.000 2.587 633 R HA 0.235 4.575 4.340 0.000 0.000 0.283 633 R C -2.338 173.962 176.300 0.000 0.000 1.472 633 R CA -1.223 54.876 56.100 -0.001 0.000 1.578 633 R CB 1.499 31.801 30.300 0.003 0.000 1.130 633 R HN 0.447 nan 8.270 nan 0.000 0.602 634 P HA 0.089 nan 4.420 nan 0.000 0.275 634 P C -0.037 177.263 177.300 0.001 0.000 1.228 634 P CA -0.327 62.772 63.100 -0.003 0.000 0.786 634 P CB 1.238 32.933 31.700 -0.009 0.000 0.927 635 V N 3.148 123.065 119.914 0.005 0.000 2.488 635 V HA 0.098 4.218 4.120 0.000 0.000 0.277 635 V C 0.565 176.661 176.094 0.003 0.000 1.046 635 V CA -0.237 62.067 62.300 0.007 0.000 0.986 635 V CB 1.227 33.058 31.823 0.013 0.000 0.989 635 V HN 0.270 nan 8.190 nan 0.000 0.475 636 V N 6.850 126.765 119.914 0.001 0.000 2.357 636 V HA 0.422 4.542 4.120 0.000 0.000 0.284 636 V C 0.047 176.141 176.094 -0.001 0.000 1.018 636 V CA -0.431 61.867 62.300 -0.004 0.000 0.841 636 V CB 1.605 33.424 31.823 -0.007 0.000 0.991 636 V HN 0.663 nan 8.190 nan 0.000 0.437 637 I N 6.016 126.581 120.570 -0.008 0.000 2.396 637 I HA 0.433 4.603 4.170 0.000 0.000 0.289 637 I C 0.381 176.485 176.117 -0.022 0.000 1.056 637 I CA 0.082 61.375 61.300 -0.012 0.000 1.365 637 I CB 0.416 38.405 38.000 -0.018 0.000 1.407 637 I HN 0.822 nan 8.210 nan 0.000 0.509 638 C N 3.009 122.307 119.300 -0.003 0.000 3.323 638 C HA 0.484 4.944 4.460 0.000 0.000 0.324 638 C C -0.303 174.705 174.990 0.031 0.000 1.428 638 C CA -1.047 57.982 59.018 0.018 0.000 1.368 638 C CB 1.634 29.399 27.740 0.042 0.000 1.731 638 C HN 0.718 nan 8.230 nan 0.000 0.455 639 D N 0.789 121.224 120.400 0.058 0.000 2.414 639 D HA 0.101 4.741 4.640 0.000 0.000 0.242 639 D C 1.055 177.376 176.300 0.036 0.000 1.129 639 D CA 0.159 54.195 54.000 0.060 0.000 0.885 639 D CB 1.145 41.985 40.800 0.066 0.000 1.198 639 D HN 0.806 nan 8.370 nan 0.000 0.437 640 K N 2.033 122.451 120.400 0.029 0.000 2.365 640 K HA -0.086 4.234 4.320 0.000 0.000 0.199 640 K C 0.991 177.593 176.600 0.004 0.000 1.045 640 K CA 0.830 57.127 56.287 0.017 0.000 0.962 640 K CB 0.236 32.746 32.500 0.016 0.000 0.759 640 K HN 0.145 nan 8.250 nan 0.000 0.469 641 E N 1.375 121.569 120.200 -0.009 0.000 2.474 641 E HA -0.020 4.330 4.350 0.000 0.000 0.194 641 E C -0.328 176.253 176.600 -0.032 0.000 1.041 641 E CA 0.184 56.565 56.400 -0.032 0.000 0.874 641 E CB 0.153 29.812 29.700 -0.068 0.000 0.914 641 E HN 0.242 nan 8.360 nan 0.000 0.498 642 D N 0.155 120.550 120.400 -0.009 0.000 2.600 642 D HA -0.041 4.599 4.640 0.000 0.000 0.226 642 D C 0.998 177.317 176.300 0.031 0.000 1.119 642 D CA 0.265 54.275 54.000 0.016 0.000 1.051 642 D CB 0.038 40.884 40.800 0.077 0.000 1.106 642 D HN 0.144 nan 8.370 nan 0.000 0.491 643 T N -0.623 113.938 114.554 0.012 0.000 2.821 643 T HA -0.153 4.197 4.350 0.000 0.000 0.267 643 T C 1.554 176.269 174.700 0.025 0.000 1.046 643 T CA 0.601 62.709 62.100 0.014 0.000 1.139 643 T CB 0.025 68.894 68.868 0.002 0.000 0.871 643 T HN 0.125 nan 8.240 nan 0.000 0.454 644 E N 1.303 121.526 120.200 0.038 0.000 2.033 644 E HA -0.132 4.218 4.350 0.000 0.000 0.199 644 E C 2.521 179.150 176.600 0.050 0.000 1.011 644 E CA 2.005 58.434 56.400 0.049 0.000 0.815 644 E CB -1.069 28.678 29.700 0.077 0.000 0.755 644 E HN 0.607 nan 8.360 nan 0.000 0.451 645 T N 1.625 116.223 114.554 0.073 0.000 2.720 645 T HA -0.111 4.239 4.350 0.000 0.000 0.268 645 T C 2.141 176.859 174.700 0.030 0.000 1.037 645 T CA 1.156 63.287 62.100 0.052 0.000 1.144 645 T CB -0.256 68.657 68.868 0.075 0.000 0.864 645 T HN 0.120 nan 8.240 nan 0.000 0.444 646 I N 1.462 122.051 120.570 0.032 0.000 2.361 646 I HA -0.170 4.000 4.170 0.000 0.000 0.251 646 I C 2.506 178.632 176.117 0.014 0.000 1.133 646 I CA 1.253 62.565 61.300 0.021 0.000 1.413 646 I CB -0.279 37.733 38.000 0.019 0.000 1.073 646 I HN 0.358 nan 8.210 nan 0.000 0.424 647 K N -0.151 120.258 120.400 0.015 0.000 2.400 647 K HA 0.046 4.366 4.320 0.000 0.000 0.194 647 K C 1.162 177.767 176.600 0.008 0.000 1.033 647 K CA 0.604 56.897 56.287 0.010 0.000 1.021 647 K CB -0.026 32.480 32.500 0.010 0.000 0.808 647 K HN 0.213 nan 8.250 nan 0.000 0.505 648 N N 0.775 119.481 118.700 0.009 0.000 2.392 648 N HA 0.016 4.756 4.740 0.000 0.000 0.177 648 N C -0.339 175.172 175.510 0.001 0.000 1.066 648 N CA 0.541 53.593 53.050 0.004 0.000 0.895 648 N CB 0.758 39.247 38.487 0.003 0.000 0.988 648 N HN 0.117 nan 8.380 nan 0.000 0.457 649 T N 0.010 114.565 114.554 0.003 0.000 2.841 649 T HA 0.224 4.574 4.350 0.000 0.000 0.283 649 T C 1.080 175.782 174.700 0.004 0.000 1.000 649 T CA -0.670 61.431 62.100 0.001 0.000 0.977 649 T CB 3.155 72.022 68.868 -0.001 0.000 0.979 649 T HN -0.099 nan 8.240 nan 0.000 0.446 650 K N 1.879 122.281 120.400 0.003 0.000 2.025 650 K HA 0.050 4.370 4.320 0.000 0.000 0.207 650 K C 0.294 176.898 176.600 0.006 0.000 1.049 650 K CA 1.033 57.323 56.287 0.005 0.000 0.933 650 K CB 0.247 32.750 32.500 0.005 0.000 0.714 650 K HN 0.391 nan 8.250 nan 0.000 0.438 651 R N 1.795 122.299 120.500 0.007 0.000 2.310 651 R HA 0.143 4.483 4.340 0.000 0.000 0.316 651 R C -0.981 175.325 176.300 0.009 0.000 1.004 651 R CA -0.302 55.803 56.100 0.009 0.000 0.900 651 R CB 1.679 31.985 30.300 0.011 0.000 1.152 651 R HN 0.179 nan 8.270 nan 0.000 0.513 652 T N 0.162 114.722 114.554 0.010 0.000 2.807 652 T HA 0.521 4.871 4.350 0.000 0.000 0.279 652 T C 0.310 175.018 174.700 0.012 0.000 0.993 652 T CA -0.751 61.356 62.100 0.011 0.000 0.970 652 T CB 1.307 70.182 68.868 0.012 0.000 0.950 652 T HN 0.329 nan 8.240 nan 0.000 0.441 653 I N 3.076 123.653 120.570 0.013 0.000 2.301 653 I HA 0.285 4.455 4.170 0.000 0.000 0.292 653 I C 0.281 176.406 176.117 0.012 0.000 1.046 653 I CA -0.696 60.613 61.300 0.014 0.000 1.282 653 I CB 0.841 38.850 38.000 0.016 0.000 1.409 653 I HN 0.516 nan 8.210 nan 0.000 0.484 654 K N 6.875 127.283 120.400 0.013 0.000 2.299 654 K HA 0.406 4.726 4.320 0.000 0.000 0.268 654 K C -0.436 176.172 176.600 0.013 0.000 1.075 654 K CA -0.522 55.774 56.287 0.014 0.000 0.936 654 K CB 1.392 33.900 32.500 0.014 0.000 1.228 654 K HN 0.516 nan 8.250 nan 0.000 0.454 655 V N 0.327 120.249 119.914 0.014 0.000 2.834 655 V HA 0.610 4.730 4.120 0.000 0.000 0.313 655 V C -2.411 173.697 176.094 0.023 0.000 1.060 655 V CA -2.613 59.693 62.300 0.011 0.000 0.989 655 V CB 1.171 32.997 31.823 0.004 0.000 1.041 655 V HN 0.505 nan 8.190 nan 0.000 0.459 656 P HA 0.228 nan 4.420 nan 0.000 0.277 656 P C -1.015 176.319 177.300 0.057 0.000 1.240 656 P CA 0.031 63.152 63.100 0.035 0.000 0.798 656 P CB 0.456 32.163 31.700 0.011 0.000 0.979 657 H N 0.494 119.552 119.070 -0.019 0.000 2.652 657 H HA 0.451 5.007 4.556 0.000 0.000 0.349 657 H C 0.040 175.352 175.328 -0.026 0.000 1.099 657 H CA 0.678 56.715 56.048 -0.019 0.000 1.417 657 H CB 0.574 30.322 29.762 -0.023 0.000 1.457 657 H HN 0.352 nan 8.280 nan 0.000 0.568 658 S N 2.620 117.981 115.700 -0.565 0.000 2.840 658 S HA 0.483 4.953 4.470 0.000 0.000 0.307 658 S C -1.058 173.200 174.600 -0.571 0.000 1.180 658 S CA -0.532 57.417 58.200 -0.418 0.000 0.846 658 S CB 0.482 63.547 63.200 -0.225 0.000 1.233 658 S HN 0.449 nan 8.310 nan 0.000 0.548 659 V N 3.380 123.110 119.914 -0.308 0.000 2.843 659 V HA 0.094 4.214 4.120 0.000 0.000 0.305 659 V C 1.346 177.270 176.094 -0.284 0.000 1.065 659 V CA 0.667 62.819 62.300 -0.246 0.000 1.116 659 V CB 0.662 32.395 31.823 -0.152 0.000 0.968 659 V HN 1.010 nan 8.190 nan 0.000 0.487 660 D N 2.795 123.025 120.400 -0.284 0.000 2.158 660 D HA -0.206 4.434 4.640 0.000 0.000 0.197 660 D C 1.649 177.406 176.300 -0.905 0.000 0.995 660 D CA 1.979 55.723 54.000 -0.427 0.000 0.846 660 D CB -0.680 39.944 40.800 -0.292 0.000 0.941 660 D HN 0.746 nan 8.370 nan 0.000 0.456 661 C N -0.918 117.930 119.300 -0.755 0.000 2.573 661 C HA 0.445 4.905 4.460 0.000 0.000 0.273 661 C C 2.099 177.059 174.990 -0.049 0.000 1.346 661 C CA -0.615 58.083 59.018 -0.535 0.000 1.702 661 C CB -1.729 25.941 27.740 -0.118 0.000 1.751 661 C HN 0.293 nan 8.230 nan 0.000 0.583 662 L N -0.571 120.580 121.223 -0.119 0.000 2.749 662 L HA 0.109 4.449 4.340 0.000 0.000 0.242 662 L C 2.463 179.245 176.870 -0.147 0.000 1.103 662 L CA 0.131 54.913 54.840 -0.096 0.000 0.906 662 L CB -0.573 41.404 42.059 -0.136 0.000 1.228 662 L HN 0.157 nan 8.230 nan 0.000 0.517 663 Q N 0.811 120.550 119.800 -0.103 0.000 2.197 663 Q HA -0.167 4.173 4.340 0.000 0.000 0.207 663 Q C 2.164 178.269 176.000 0.176 0.000 0.984 663 Q CA 1.814 57.636 55.803 0.031 0.000 0.869 663 Q CB -0.349 28.489 28.738 0.166 0.000 0.906 663 Q HN 0.588 nan 8.270 nan 0.000 0.426 664 G N 0.791 109.682 108.800 0.153 0.000 2.448 664 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 664 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 664 G C 1.493 176.470 174.900 0.128 0.000 1.127 664 G CA 0.378 45.635 45.100 0.261 0.000 0.766 664 G HN 0.294 nan 8.290 nan 0.000 0.552 665 I N 0.069 120.498 120.570 -0.235 0.000 2.315 665 I HA -0.077 4.093 4.170 0.000 0.000 0.248 665 I C 2.549 178.603 176.117 -0.105 0.000 1.117 665 I CA 0.649 61.758 61.300 -0.319 0.000 1.404 665 I CB -0.077 37.571 38.000 -0.587 0.000 1.071 665 I HN 0.142 nan 8.210 nan 0.000 0.419 666 L N -0.574 120.608 121.223 -0.069 0.000 2.131 666 L HA -0.083 4.257 4.340 0.000 0.000 0.206 666 L C 2.535 179.413 176.870 0.014 0.000 1.087 666 L CA 0.879 55.698 54.840 -0.035 0.000 0.767 666 L CB -0.439 41.598 42.059 -0.037 0.000 0.917 666 L HN 0.115 nan 8.230 nan 0.000 0.441 667 S N -0.635 115.111 115.700 0.075 0.000 2.406 667 S HA -0.113 4.357 4.470 0.000 0.000 0.228 667 S C 1.880 176.531 174.600 0.085 0.000 1.020 667 S CA 0.736 58.984 58.200 0.080 0.000 0.965 667 S CB 0.069 63.342 63.200 0.121 0.000 0.798 667 S HN 0.216 nan 8.310 nan 0.000 0.488 668 V N 1.868 121.850 119.914 0.114 0.000 2.667 668 V HA -0.016 4.104 4.120 0.000 0.000 0.252 668 V C 1.678 177.796 176.094 0.040 0.000 1.065 668 V CA 1.103 63.458 62.300 0.092 0.000 1.083 668 V CB -0.398 31.523 31.823 0.165 0.000 0.692 668 V HN 0.456 nan 8.190 nan 0.000 0.468 669 I N 0.517 121.098 120.570 0.019 0.000 2.252 669 I HA -0.112 4.058 4.170 0.000 0.000 0.245 669 I C -0.228 175.876 176.117 -0.022 0.000 1.102 669 I CA 1.362 62.648 61.300 -0.024 0.000 1.385 669 I CB -1.343 36.616 38.000 -0.069 0.000 1.064 669 I HN 0.362 nan 8.210 nan 0.000 0.414 670 P HA -0.161 nan 4.420 nan 0.000 0.218 670 P C 1.787 179.113 177.300 0.044 0.000 1.148 670 P CA 1.449 64.564 63.100 0.025 0.000 0.822 670 P CB 0.010 31.726 31.700 0.026 0.000 0.784 671 L N -1.362 119.880 121.223 0.031 0.000 2.179 671 L HA -0.104 4.236 4.340 0.000 0.000 0.208 671 L C 2.554 179.442 176.870 0.031 0.000 1.096 671 L CA 1.153 56.012 54.840 0.032 0.000 0.779 671 L CB -0.887 41.182 42.059 0.016 0.000 0.922 671 L HN -0.010 nan 8.230 nan 0.000 0.443 672 Q N 0.271 120.079 119.800 0.013 0.000 2.061 672 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 672 Q C 2.364 178.393 176.000 0.047 0.000 0.984 672 Q CA 1.456 57.266 55.803 0.011 0.000 0.846 672 Q CB -0.187 28.537 28.738 -0.022 0.000 0.902 672 Q HN 0.486 nan 8.270 nan 0.000 0.421 673 L N 0.056 121.307 121.223 0.046 0.000 2.056 673 L HA -0.189 4.151 4.340 0.000 0.000 0.207 673 L C 2.354 179.344 176.870 0.201 0.000 1.078 673 L CA 0.423 55.326 54.840 0.105 0.000 0.749 673 L CB -0.367 41.771 42.059 0.132 0.000 0.901 673 L HN 0.268 nan 8.230 nan 0.000 0.433 674 L N 0.259 121.585 121.223 0.172 0.000 2.017 674 L HA -0.146 4.194 4.340 0.000 0.000 0.208 674 L C 2.657 179.605 176.870 0.131 0.000 1.073 674 L CA 2.069 57.011 54.840 0.170 0.000 0.745 674 L CB -0.800 41.324 42.059 0.107 0.000 0.894 674 L HN 0.143 nan 8.230 nan 0.000 0.432 675 A N -0.899 121.980 122.820 0.097 0.000 1.908 675 A HA -0.291 4.029 4.320 0.000 0.000 0.218 675 A C 2.286 179.919 177.584 0.082 0.000 1.181 675 A CA 2.041 54.120 52.037 0.071 0.000 0.627 675 A CB -1.231 17.805 19.000 0.059 0.000 0.818 675 A HN 0.591 nan 8.150 nan 0.000 0.445 676 F N 0.176 120.099 119.950 -0.045 0.000 2.084 676 F HA -0.176 4.351 4.527 0.000 0.000 0.296 676 F C 2.446 178.202 175.800 -0.073 0.000 1.111 676 F CA 2.162 60.107 58.000 -0.092 0.000 1.224 676 F CB -0.423 38.466 39.000 -0.185 0.000 0.991 676 F HN 0.351 nan 8.300 nan 0.000 0.471 677 H N 0.423 119.452 119.070 -0.068 0.000 2.357 677 H HA -0.071 4.485 4.556 0.000 0.000 0.301 677 H C 2.556 177.790 175.328 -0.157 0.000 1.082 677 H CA 1.787 57.727 56.048 -0.180 0.000 1.342 677 H CB -0.750 29.034 29.762 0.037 0.000 1.389 677 H HN 0.335 nan 8.280 nan 0.000 0.511 678 L N 0.248 121.498 121.223 0.045 0.000 2.013 678 L HA -0.221 4.119 4.340 0.000 0.000 0.212 678 L C 2.852 179.685 176.870 -0.062 0.000 1.073 678 L CA 1.215 56.062 54.840 0.012 0.000 0.753 678 L CB -0.484 41.587 42.059 0.019 0.000 0.890 678 L HN 0.228 nan 8.230 nan 0.000 0.432 679 A N -0.757 122.008 122.820 -0.092 0.000 1.908 679 A HA -0.168 4.152 4.320 0.000 0.000 0.218 679 A C 2.297 179.766 177.584 -0.191 0.000 1.181 679 A CA 1.929 53.927 52.037 -0.065 0.000 0.627 679 A CB -0.836 18.146 19.000 -0.031 0.000 0.818 679 A HN 0.224 nan 8.150 nan 0.000 0.445 680 V N 0.044 119.786 119.914 -0.286 0.000 2.307 680 V HA -0.247 3.873 4.120 0.000 0.000 0.245 680 V C 2.565 178.551 176.094 -0.180 0.000 1.045 680 V CA 1.902 64.039 62.300 -0.271 0.000 1.024 680 V CB -0.756 30.824 31.823 -0.405 0.000 0.651 680 V HN 0.578 nan 8.190 nan 0.000 0.449 681 L N -0.411 120.737 121.223 -0.124 0.000 2.081 681 L HA -0.221 4.119 4.340 0.000 0.000 0.212 681 L C 2.614 179.482 176.870 -0.003 0.000 1.080 681 L CA 1.731 56.535 54.840 -0.060 0.000 0.754 681 L CB -0.504 41.568 42.059 0.022 0.000 0.893 681 L HN 0.267 nan 8.230 nan 0.000 0.433 682 R N -0.251 120.161 120.500 -0.147 0.000 2.313 682 R HA 0.065 4.405 4.340 0.000 0.000 0.199 682 R C 1.090 176.987 176.300 -0.671 0.000 0.958 682 R CA 0.582 56.434 56.100 -0.413 0.000 1.047 682 R CB 0.040 29.878 30.300 -0.770 0.000 0.955 682 R HN 0.477 nan 8.270 nan 0.000 0.481 683 G N 0.566 109.103 108.800 -0.439 0.000 2.171 683 G HA2 -0.288 3.672 3.960 0.000 0.000 0.238 683 G HA3 -0.288 3.672 3.960 0.000 0.000 0.238 683 G C -0.300 174.527 174.900 -0.122 0.000 1.039 683 G CA -0.331 44.630 45.100 -0.232 0.000 0.759 683 G HN 0.365 nan 8.290 nan 0.000 0.501 684 Y N -0.304 120.008 120.300 0.020 0.000 2.352 684 Y HA 0.471 5.021 4.550 0.000 0.000 0.326 684 Y C 0.621 176.561 175.900 0.066 0.000 1.166 684 Y CA -1.073 57.062 58.100 0.059 0.000 1.182 684 Y CB 1.241 39.702 38.460 0.002 0.000 1.216 684 Y HN 0.115 nan 8.280 nan 0.000 0.474 685 D N 2.099 122.679 120.400 0.300 0.000 2.402 685 D HA 0.040 4.680 4.640 0.000 0.000 0.235 685 D C 0.898 177.359 176.300 0.269 0.000 1.226 685 D CA -0.173 53.980 54.000 0.256 0.000 0.918 685 D CB 0.933 41.888 40.800 0.258 0.000 1.043 685 D HN 0.464 nan 8.370 nan 0.000 0.506 686 V N 1.130 121.184 119.914 0.232 0.000 2.867 686 V HA -0.113 4.007 4.120 0.000 0.000 0.260 686 V C 1.069 177.282 176.094 0.198 0.000 1.099 686 V CA 1.313 63.742 62.300 0.214 0.000 1.122 686 V CB -0.221 31.761 31.823 0.265 0.000 0.708 686 V HN 0.252 nan 8.190 nan 0.000 0.490 687 D N -0.723 119.814 120.400 0.228 0.000 2.323 687 D HA 0.216 4.856 4.640 0.000 0.000 0.209 687 D C 0.216 176.433 176.300 -0.139 0.000 0.973 687 D CA 0.743 54.806 54.000 0.106 0.000 0.874 687 D CB 0.118 41.056 40.800 0.230 0.000 0.930 687 D HN 0.571 nan 8.370 nan 0.000 0.521 688 F N 0.188 120.211 119.950 0.121 0.000 2.593 688 F HA 0.370 4.897 4.527 0.000 0.000 0.320 688 F C -1.830 174.023 175.800 0.088 0.000 1.060 688 F CA -2.412 55.642 58.000 0.089 0.000 0.940 688 F CB 1.511 40.560 39.000 0.082 0.000 1.268 688 F HN -0.325 nan 8.300 nan 0.000 0.475 689 P HA 0.050 nan 4.420 nan 0.000 0.269 689 P C -0.165 177.212 177.300 0.129 0.000 1.217 689 P CA -0.342 62.849 63.100 0.152 0.000 0.783 689 P CB 0.685 32.446 31.700 0.103 0.000 0.898 690 R N 0.000 120.523 120.500 0.038 0.000 2.786 690 R HA 0.000 4.340 4.340 0.000 0.000 0.208 690 R CA 0.000 56.029 56.100 -0.118 0.000 0.921 690 R CB 0.000 29.973 30.300 -0.544 0.000 0.687 690 R HN 0.000 nan 8.270 nan 0.000 0.535