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 2poc_1_D DATA FIRST_RESID 349 DATA SEQUENCE PYKHFMQKEI FEQPDSAFNT MRGRIDFENC VVTLGGLKSW LSTIRRCRRI DATA SEQUENCE IMIACGTSYH SCLATRSIFE ELTEIPVSVE LASDFLDRRS PVFRDDTCVF DATA SEQUENCE VSQSGETADS ILALQYCLER GALTVGIVNS VGSSMSRQTH CGVHINAGPE DATA SEQUENCE IGVASTKAYT SQYIALVMFA LSLSNDSISR KGRHEEIIKG LQKIPEQIKQ DATA SEQUENCE VLKLENKIKD LCNSSLNDQK SLLLLGRGYQ FATALEGALK IKEISYMHSE DATA SEQUENCE GVLAGELXXX XXXXXXXXXP IIAFATRDSL FPKVMSAIEQ VTARDGRPIV DATA SEQUENCE ICNEGDAIIS NDKVHTTLEV PETVDCLQGL LNVIPLQLIS YWLAVNRGID DATA SEQUENCE VD 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 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P C 0.000 176.963 177.300 -0.562 0.000 1.155 349 P CA 0.000 62.833 63.100 -0.445 0.000 0.800 349 P CB 0.000 31.422 31.700 -0.464 0.000 0.726 350 Y N 1.134 121.326 120.300 -0.181 0.000 2.361 350 Y HA 0.398 4.948 4.550 -0.000 0.000 0.332 350 Y C 2.024 177.807 175.900 -0.196 0.000 1.101 350 Y CA -0.602 57.380 58.100 -0.196 0.000 1.137 350 Y CB 1.894 40.218 38.460 -0.226 0.000 1.207 350 Y HN -0.254 nan 8.280 nan 0.000 0.463 351 K N 0.638 121.041 120.400 0.005 0.000 2.057 351 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 351 K C -0.370 176.003 176.600 -0.377 0.000 1.050 351 K CA 1.247 57.436 56.287 -0.164 0.000 0.935 351 K CB -0.064 32.396 32.500 -0.066 0.000 0.715 351 K HN 0.659 nan 8.250 nan 0.000 0.439 352 H N -2.533 116.539 119.070 0.003 0.000 2.865 352 H HA 0.223 4.778 4.556 -0.000 0.000 0.372 352 H C -0.023 175.238 175.328 -0.113 0.000 1.173 352 H CA -0.842 55.206 56.048 -0.000 0.000 1.147 352 H CB 1.246 31.081 29.762 0.122 0.000 1.805 352 H HN -0.176 nan 8.280 nan 0.000 0.553 353 F N 0.313 120.319 119.950 0.092 0.000 2.161 353 F HA -0.232 4.294 4.527 -0.000 0.000 0.300 353 F C 2.642 178.397 175.800 -0.076 0.000 1.089 353 F CA 1.366 59.364 58.000 -0.003 0.000 1.282 353 F CB -0.146 38.863 39.000 0.014 0.000 1.010 353 F HN 0.555 nan 8.300 nan 0.000 0.485 354 M N -0.079 119.589 119.600 0.114 0.000 2.082 354 M HA -0.329 4.151 4.480 -0.000 0.000 0.258 354 M C 2.427 178.560 176.300 -0.278 0.000 1.069 354 M CA 1.953 57.213 55.300 -0.066 0.000 1.102 354 M CB -0.379 32.184 32.600 -0.062 0.000 1.336 354 M HN 0.240 nan 8.290 nan 0.000 0.404 355 Q N 0.182 119.678 119.800 -0.508 0.000 2.084 355 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 355 Q C 2.030 177.773 176.000 -0.428 0.000 0.978 355 Q CA 1.993 57.447 55.803 -0.581 0.000 0.844 355 Q CB -0.149 28.202 28.738 -0.645 0.000 0.898 355 Q HN 0.528 nan 8.270 nan 0.000 0.426 356 K N 0.332 120.352 120.400 -0.634 0.000 2.044 356 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 356 K C 1.755 178.089 176.600 -0.443 0.000 1.049 356 K CA 1.959 57.645 56.287 -1.001 0.000 0.927 356 K CB 0.019 32.179 32.500 -0.566 0.000 0.713 356 K HN 0.264 nan 8.250 nan 0.000 0.443 357 E N 0.217 120.292 120.200 -0.208 0.000 2.107 357 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 357 E C 2.027 178.580 176.600 -0.079 0.000 0.982 357 E CA 1.150 57.500 56.400 -0.083 0.000 0.809 357 E CB -0.026 29.667 29.700 -0.011 0.000 0.756 357 E HN 0.339 nan 8.360 nan 0.000 0.459 358 I N 0.126 120.633 120.570 -0.106 0.000 2.163 358 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 358 I C 1.765 177.787 176.117 -0.159 0.000 1.085 358 I CA 1.207 62.435 61.300 -0.121 0.000 1.347 358 I CB -0.167 37.747 38.000 -0.143 0.000 1.044 358 I HN 0.070 nan 8.210 nan 0.000 0.408 359 F N 0.560 120.389 119.950 -0.202 0.000 2.558 359 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 359 F C 2.383 178.136 175.800 -0.078 0.000 1.119 359 F CA 0.822 58.753 58.000 -0.115 0.000 1.451 359 F CB -0.235 38.705 39.000 -0.100 0.000 1.091 359 F HN 0.085 nan 8.300 nan 0.000 0.563 360 E N 0.023 120.235 120.200 0.021 0.000 2.478 360 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 360 E C 1.792 178.406 176.600 0.023 0.000 1.046 360 E CA 0.327 56.742 56.400 0.026 0.000 0.870 360 E CB 0.051 29.752 29.700 0.002 0.000 0.818 360 E HN 0.524 nan 8.360 nan 0.000 0.527 361 Q N -0.107 119.690 119.800 -0.006 0.000 2.124 361 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 361 Q C -0.853 175.157 176.000 0.015 0.000 0.977 361 Q CA 1.373 57.174 55.803 -0.004 0.000 0.850 361 Q CB -0.577 28.142 28.738 -0.032 0.000 0.901 361 Q HN 0.349 nan 8.270 nan 0.000 0.429 362 P HA -0.168 nan 4.420 nan 0.000 0.215 362 P C 0.416 177.759 177.300 0.072 0.000 1.153 362 P CA 1.349 64.468 63.100 0.032 0.000 0.853 362 P CB 0.014 31.725 31.700 0.019 0.000 0.788 363 D N -1.157 119.281 120.400 0.062 0.000 2.123 363 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 363 D C 2.112 178.493 176.300 0.135 0.000 0.976 363 D CA 1.631 55.683 54.000 0.087 0.000 0.831 363 D CB -0.650 40.182 40.800 0.053 0.000 0.974 363 D HN 0.226 nan 8.370 nan 0.000 0.469 364 S N 0.918 116.673 115.700 0.092 0.000 2.383 364 S HA -0.019 4.450 4.470 -0.000 0.000 0.227 364 S C 2.196 176.849 174.600 0.089 0.000 1.026 364 S CA 1.005 59.255 58.200 0.085 0.000 0.981 364 S CB -0.248 62.986 63.200 0.056 0.000 0.818 364 S HN 0.224 nan 8.310 nan 0.000 0.472 365 A N 1.285 124.155 122.820 0.083 0.000 1.902 365 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 365 A C 1.958 179.609 177.584 0.110 0.000 1.181 365 A CA 1.362 53.437 52.037 0.064 0.000 0.623 365 A CB -1.072 17.950 19.000 0.036 0.000 0.818 365 A HN 0.546 nan 8.150 nan 0.000 0.443 366 F N 1.348 121.313 119.950 0.024 0.000 2.134 366 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 366 F C 2.064 177.898 175.800 0.057 0.000 1.097 366 F CA 1.950 59.979 58.000 0.048 0.000 1.264 366 F CB -0.168 38.854 39.000 0.036 0.000 1.001 366 F HN 0.199 nan 8.300 nan 0.000 0.479 367 N N -0.218 118.632 118.700 0.249 0.000 2.166 367 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 367 N C 1.798 177.329 175.510 0.035 0.000 1.019 367 N CA 1.865 55.001 53.050 0.143 0.000 0.856 367 N CB -0.870 37.703 38.487 0.143 0.000 0.993 367 N HN 0.289 nan 8.380 nan 0.000 0.426 368 T N 1.128 115.698 114.554 0.028 0.000 2.788 368 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 368 T C 1.881 176.559 174.700 -0.035 0.000 1.044 368 T CA 0.917 63.021 62.100 0.007 0.000 1.139 368 T CB -0.025 68.853 68.868 0.016 0.000 0.867 368 T HN 0.256 nan 8.240 nan 0.000 0.454 369 M N 0.218 119.769 119.600 -0.081 0.000 2.514 369 M HA 0.130 4.610 4.480 -0.000 0.000 0.258 369 M C 1.111 177.291 176.300 -0.201 0.000 1.119 369 M CA 0.160 55.383 55.300 -0.128 0.000 1.111 369 M CB 0.011 32.563 32.600 -0.081 0.000 1.390 369 M HN -0.015 nan 8.290 nan 0.000 0.475 370 R N 1.498 121.868 120.500 -0.218 0.000 2.480 370 R HA 0.078 4.418 4.340 -0.000 0.000 0.303 370 R C 0.787 177.019 176.300 -0.113 0.000 0.985 370 R CA 1.206 57.181 56.100 -0.208 0.000 1.051 370 R CB 0.006 30.255 30.300 -0.085 0.000 0.935 370 R HN 0.525 nan 8.270 nan 0.000 0.410 371 G N 3.958 112.690 108.800 -0.112 0.000 2.179 371 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 371 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 371 G C 0.693 175.534 174.900 -0.098 0.000 0.977 371 G CA 0.567 45.621 45.100 -0.075 0.000 0.641 371 G HN 0.712 nan 8.290 nan 0.000 0.533 372 R N -0.892 119.519 120.500 -0.148 0.000 2.453 372 R HA 0.455 4.794 4.340 -0.000 0.000 0.233 372 R C 0.588 176.758 176.300 -0.217 0.000 0.895 372 R CA 0.229 56.242 56.100 -0.144 0.000 1.028 372 R CB 0.854 31.089 30.300 -0.108 0.000 1.255 372 R HN 0.439 nan 8.270 nan 0.000 0.571 373 I N 1.137 121.487 120.570 -0.367 0.000 2.466 373 I HA 0.207 4.377 4.170 -0.000 0.000 0.289 373 I C -1.155 174.564 176.117 -0.664 0.000 1.026 373 I CA -1.059 59.893 61.300 -0.580 0.000 1.078 373 I CB 2.113 39.559 38.000 -0.925 0.000 1.249 373 I HN -0.142 nan 8.210 nan 0.000 0.429 374 D N 5.740 125.883 120.400 -0.428 0.000 2.396 374 D HA 0.239 4.879 4.640 -0.000 0.000 0.225 374 D C 0.223 176.379 176.300 -0.241 0.000 1.121 374 D CA -0.261 53.579 54.000 -0.267 0.000 0.853 374 D CB 0.807 41.535 40.800 -0.121 0.000 1.043 374 D HN 0.283 nan 8.370 nan 0.000 0.500 375 F N 1.987 121.930 119.950 -0.012 0.000 2.512 375 F HA 0.084 4.611 4.527 -0.000 0.000 0.296 375 F C 2.126 177.928 175.800 0.003 0.000 1.110 375 F CA 0.355 58.351 58.000 -0.008 0.000 1.446 375 F CB 0.062 39.057 39.000 -0.008 0.000 1.092 375 F HN 0.418 nan 8.300 nan 0.000 0.554 376 E N 0.167 120.465 120.200 0.163 0.000 2.028 376 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 376 E C 1.415 178.053 176.600 0.063 0.000 0.988 376 E CA 1.175 57.634 56.400 0.098 0.000 0.799 376 E CB -0.165 29.579 29.700 0.072 0.000 0.755 376 E HN 0.317 nan 8.360 nan 0.000 0.447 377 N N -0.142 118.579 118.700 0.036 0.000 2.336 377 N HA 0.033 4.773 4.740 -0.000 0.000 0.189 377 N C -0.316 175.205 175.510 0.019 0.000 1.113 377 N CA 0.258 53.320 53.050 0.021 0.000 0.858 377 N CB 0.398 38.889 38.487 0.006 0.000 0.970 377 N HN 0.092 nan 8.380 nan 0.000 0.471 378 C N 1.221 120.535 119.300 0.024 0.000 4.067 378 C HA -0.121 4.338 4.460 -0.000 0.000 0.305 378 C C 0.047 175.045 174.990 0.013 0.000 1.305 378 C CA -0.310 58.726 59.018 0.030 0.000 2.111 378 C CB -2.790 24.989 27.740 0.065 0.000 1.339 378 C HN 0.056 nan 8.230 nan 0.000 0.668 379 V N 1.028 120.917 119.914 -0.041 0.000 2.487 379 V HA 0.623 4.743 4.120 -0.000 0.000 0.298 379 V C 0.120 176.166 176.094 -0.081 0.000 1.028 379 V CA -0.529 61.750 62.300 -0.035 0.000 0.860 379 V CB 2.034 33.836 31.823 -0.035 0.000 0.991 379 V HN 0.258 nan 8.190 nan 0.000 0.427 380 V N 3.775 123.664 119.914 -0.041 0.000 2.427 380 V HA 0.559 4.679 4.120 -0.000 0.000 0.286 380 V C 0.206 176.280 176.094 -0.034 0.000 1.034 380 V CA -0.138 62.123 62.300 -0.066 0.000 0.893 380 V CB 1.869 33.665 31.823 -0.044 0.000 0.982 380 V HN 0.963 nan 8.190 nan 0.000 0.452 381 T N 6.531 121.054 114.554 -0.052 0.000 2.906 381 T HA 0.533 4.883 4.350 -0.000 0.000 0.302 381 T C -0.515 174.169 174.700 -0.026 0.000 1.002 381 T CA -0.274 61.811 62.100 -0.026 0.000 0.988 381 T CB 0.711 69.561 68.868 -0.030 0.000 0.972 381 T HN 0.360 nan 8.240 nan 0.000 0.447 382 L N 3.003 124.221 121.223 -0.008 0.000 2.277 382 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 382 L C 1.710 178.575 176.870 -0.009 0.000 1.028 382 L CA -0.643 54.184 54.840 -0.021 0.000 0.835 382 L CB 1.074 43.112 42.059 -0.035 0.000 1.215 382 L HN 0.863 nan 8.230 nan 0.000 0.425 383 G N 2.340 111.135 108.800 -0.007 0.000 2.440 383 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 383 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 383 G C 1.433 176.348 174.900 0.026 0.000 1.154 383 G CA 0.906 46.015 45.100 0.014 0.000 0.767 383 G HN 0.810 nan 8.290 nan 0.000 0.552 384 G N 0.361 109.151 108.800 -0.016 0.000 2.499 384 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.221 384 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.221 384 G C 1.549 176.429 174.900 -0.033 0.000 1.109 384 G CA 0.805 45.874 45.100 -0.052 0.000 0.749 384 G HN 0.470 nan 8.290 nan 0.000 0.568 385 L N -1.340 119.883 121.223 0.001 0.000 2.731 385 L HA 0.266 4.606 4.340 -0.000 0.000 0.240 385 L C 2.299 179.309 176.870 0.233 0.000 1.120 385 L CA -0.210 54.671 54.840 0.069 0.000 0.913 385 L CB 0.063 42.084 42.059 -0.064 0.000 1.213 385 L HN 0.056 nan 8.230 nan 0.000 0.515 386 K N 1.258 121.755 120.400 0.161 0.000 2.008 386 K HA -0.310 4.010 4.320 -0.000 0.000 0.231 386 K C 1.859 178.528 176.600 0.116 0.000 1.031 386 K CA 2.666 59.024 56.287 0.118 0.000 0.995 386 K CB -0.392 32.156 32.500 0.080 0.000 0.747 386 K HN 0.369 nan 8.250 nan 0.000 0.447 387 S N -1.395 114.358 115.700 0.089 0.000 2.634 387 S HA 0.016 4.486 4.470 -0.000 0.000 0.221 387 S C 0.959 175.447 174.600 -0.186 0.000 0.952 387 S CA -0.332 57.827 58.200 -0.070 0.000 0.930 387 S CB -0.223 62.879 63.200 -0.163 0.000 0.780 387 S HN 0.403 nan 8.310 nan 0.000 0.498 388 W N 0.770 122.079 121.300 0.015 0.000 3.013 388 W HA 0.484 5.143 4.660 -0.000 0.000 0.280 388 W C 1.632 178.183 176.519 0.053 0.000 1.249 388 W CA -0.548 56.812 57.345 0.024 0.000 1.577 388 W CB -0.088 29.381 29.460 0.015 0.000 1.057 388 W HN 0.227 nan 8.180 nan 0.000 0.613 389 L N 0.410 121.790 121.223 0.261 0.000 2.046 389 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 389 L C 2.676 179.643 176.870 0.162 0.000 1.077 389 L CA 1.915 56.890 54.840 0.225 0.000 0.747 389 L CB -1.184 40.982 42.059 0.178 0.000 0.896 389 L HN 0.010 nan 8.230 nan 0.000 0.432 390 S N -1.530 114.229 115.700 0.099 0.000 2.399 390 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 390 S C 1.897 176.541 174.600 0.072 0.000 1.022 390 S CA 1.626 59.864 58.200 0.064 0.000 0.983 390 S CB -0.756 62.458 63.200 0.023 0.000 0.803 390 S HN 0.376 nan 8.310 nan 0.000 0.480 391 T N 2.833 117.440 114.554 0.087 0.000 2.770 391 T HA 0.173 4.523 4.350 -0.000 0.000 0.263 391 T C 1.770 176.556 174.700 0.142 0.000 1.039 391 T CA 1.338 63.497 62.100 0.098 0.000 1.142 391 T CB -0.508 68.421 68.868 0.102 0.000 0.868 391 T HN 0.385 nan 8.240 nan 0.000 0.435 392 I N 0.806 121.500 120.570 0.207 0.000 2.194 392 I HA -0.209 3.960 4.170 -0.000 0.000 0.246 392 I C 2.719 178.926 176.117 0.150 0.000 1.093 392 I CA 1.279 62.708 61.300 0.213 0.000 1.355 392 I CB -0.295 37.898 38.000 0.321 0.000 1.046 392 I HN 0.043 nan 8.210 nan 0.000 0.413 393 R N 0.430 121.009 120.500 0.132 0.000 2.200 393 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 393 R C 1.231 177.570 176.300 0.066 0.000 1.127 393 R CA 0.753 56.907 56.100 0.089 0.000 0.989 393 R CB -0.186 30.159 30.300 0.076 0.000 0.869 393 R HN 0.089 nan 8.270 nan 0.000 0.459 394 R N 0.365 120.906 120.500 0.068 0.000 3.752 394 R HA 0.169 4.509 4.340 -0.000 0.000 0.291 394 R C -1.303 175.031 176.300 0.056 0.000 1.433 394 R CA -0.316 55.815 56.100 0.051 0.000 1.518 394 R CB -0.213 30.113 30.300 0.044 0.000 1.413 394 R HN 0.293 nan 8.270 nan 0.000 0.676 395 C N -1.378 117.955 119.300 0.055 0.000 2.971 395 C HA 0.570 5.030 4.460 -0.000 0.000 0.310 395 C C 1.558 176.575 174.990 0.045 0.000 1.285 395 C CA -1.192 57.861 59.018 0.057 0.000 1.593 395 C CB 2.095 29.875 27.740 0.068 0.000 2.076 395 C HN 0.734 nan 8.230 nan 0.000 0.472 396 R N 0.896 121.425 120.500 0.048 0.000 2.075 396 R HA 0.072 4.412 4.340 -0.000 0.000 0.232 396 R C 0.348 176.668 176.300 0.035 0.000 1.126 396 R CA 1.739 57.863 56.100 0.040 0.000 0.963 396 R CB 0.092 30.422 30.300 0.050 0.000 0.858 396 R HN 0.900 nan 8.270 nan 0.000 0.435 397 R N -1.629 118.893 120.500 0.037 0.000 2.728 397 R HA 0.360 4.700 4.340 -0.000 0.000 0.274 397 R C -1.537 174.760 176.300 -0.004 0.000 1.032 397 R CA -0.727 55.383 56.100 0.016 0.000 0.866 397 R CB 0.458 30.771 30.300 0.021 0.000 1.263 397 R HN -0.033 nan 8.270 nan 0.000 0.475 398 I N 1.757 122.294 120.570 -0.054 0.000 2.377 398 I HA 0.482 4.652 4.170 -0.000 0.000 0.293 398 I C -0.450 175.580 176.117 -0.145 0.000 0.987 398 I CA -0.867 60.363 61.300 -0.116 0.000 1.185 398 I CB 1.501 39.370 38.000 -0.219 0.000 1.341 398 I HN 0.457 nan 8.210 nan 0.000 0.455 399 I N 6.771 127.240 120.570 -0.168 0.000 2.382 399 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 399 I C -0.462 175.447 176.117 -0.347 0.000 1.002 399 I CA -0.507 60.665 61.300 -0.213 0.000 1.135 399 I CB 1.349 39.243 38.000 -0.178 0.000 1.288 399 I HN 0.387 nan 8.210 nan 0.000 0.448 400 M N 7.196 126.597 119.600 -0.330 0.000 2.144 400 M HA 0.553 5.033 4.480 -0.000 0.000 0.356 400 M C -0.710 175.376 176.300 -0.356 0.000 1.217 400 M CA -0.114 54.971 55.300 -0.359 0.000 1.087 400 M CB 1.412 33.829 32.600 -0.305 0.000 1.609 400 M HN 0.428 nan 8.290 nan 0.000 0.467 401 I N 2.675 122.960 120.570 -0.474 0.000 2.499 401 I HA 0.851 5.021 4.170 -0.000 0.000 0.288 401 I C -0.514 175.496 176.117 -0.178 0.000 1.048 401 I CA -0.471 60.571 61.300 -0.431 0.000 1.062 401 I CB 1.933 39.435 38.000 -0.831 0.000 1.238 401 I HN 0.874 nan 8.210 nan 0.000 0.426 402 A N 4.564 127.373 122.820 -0.018 0.000 2.540 402 A HA 0.812 5.132 4.320 -0.000 0.000 0.291 402 A C -1.718 175.900 177.584 0.058 0.000 1.083 402 A CA -0.497 51.574 52.037 0.056 0.000 0.650 402 A CB 1.453 20.495 19.000 0.071 0.000 1.292 402 A HN 0.658 nan 8.150 nan 0.000 0.435 403 C N -0.213 119.109 119.300 0.037 0.000 2.614 403 C HA 0.895 5.355 4.460 -0.000 0.000 0.320 403 C C 1.435 176.407 174.990 -0.031 0.000 1.200 403 C CA 0.569 59.570 59.018 -0.028 0.000 1.700 403 C CB 0.643 28.367 27.740 -0.027 0.000 2.275 403 C HN 2.562 nan 8.230 nan 0.000 0.492 404 G N 2.438 111.171 108.800 -0.111 0.000 2.611 404 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.301 404 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.301 404 G C 0.947 175.682 174.900 -0.274 0.000 1.233 404 G CA 0.945 45.950 45.100 -0.159 0.000 0.993 404 G HN 0.762 nan 8.290 nan 0.000 0.553 405 T N 0.898 115.378 114.554 -0.122 0.000 2.867 405 T HA 0.031 4.381 4.350 -0.000 0.000 0.268 405 T C 2.765 177.539 174.700 0.125 0.000 1.057 405 T CA 2.047 64.139 62.100 -0.013 0.000 1.136 405 T CB -0.329 68.591 68.868 0.086 0.000 0.874 405 T HN 0.474 nan 8.240 nan 0.000 0.466 406 S N 0.429 116.180 115.700 0.086 0.000 2.383 406 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 406 S C 1.660 176.315 174.600 0.092 0.000 1.026 406 S CA 0.756 59.019 58.200 0.106 0.000 0.981 406 S CB -0.427 62.819 63.200 0.077 0.000 0.818 406 S HN 0.656 nan 8.310 nan 0.000 0.472 407 Y N 2.175 122.429 120.300 -0.077 0.000 2.165 407 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 407 Y C 2.080 177.991 175.900 0.019 0.000 1.155 407 Y CA 1.929 59.980 58.100 -0.080 0.000 1.164 407 Y CB -0.734 37.641 38.460 -0.141 0.000 0.978 407 Y HN 0.444 nan 8.280 nan 0.000 0.513 408 H N -1.082 118.016 119.070 0.047 0.000 2.387 408 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 408 H C 2.516 177.891 175.328 0.079 0.000 1.090 408 H CA 1.225 57.267 56.048 -0.009 0.000 1.332 408 H CB -0.147 29.668 29.762 0.087 0.000 1.386 408 H HN 0.474 nan 8.280 nan 0.000 0.516 409 S N 0.065 115.928 115.700 0.272 0.000 2.419 409 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 409 S C 2.243 176.753 174.600 -0.151 0.000 1.016 409 S CA 1.170 59.344 58.200 -0.043 0.000 0.974 409 S CB -0.697 62.429 63.200 -0.123 0.000 0.786 409 S HN 0.435 nan 8.310 nan 0.000 0.492 410 C N 1.416 120.638 119.300 -0.130 0.000 2.476 410 C HA 0.209 4.669 4.460 -0.000 0.000 0.278 410 C C 2.705 177.566 174.990 -0.216 0.000 1.274 410 C CA 0.391 59.300 59.018 -0.183 0.000 1.713 410 C CB -1.578 26.041 27.740 -0.202 0.000 2.039 410 C HN 0.584 nan 8.230 nan 0.000 0.484 411 L N 1.307 122.364 121.223 -0.276 0.000 2.079 411 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 411 L C 2.827 179.617 176.870 -0.133 0.000 1.081 411 L CA 1.737 56.449 54.840 -0.213 0.000 0.752 411 L CB -0.814 41.102 42.059 -0.239 0.000 0.896 411 L HN 0.364 nan 8.230 nan 0.000 0.433 412 A N -0.392 122.326 122.820 -0.169 0.000 2.067 412 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 412 A C 2.111 179.481 177.584 -0.357 0.000 1.158 412 A CA 1.935 53.819 52.037 -0.257 0.000 0.661 412 A CB -0.551 18.197 19.000 -0.420 0.000 0.801 412 A HN 0.540 nan 8.150 nan 0.000 0.452 413 T N -4.500 109.886 114.554 -0.279 0.000 3.040 413 T HA 0.195 4.545 4.350 -0.000 0.000 0.266 413 T C 1.554 176.297 174.700 0.071 0.000 1.005 413 T CA 0.297 62.314 62.100 -0.139 0.000 0.906 413 T CB -0.042 68.762 68.868 -0.107 0.000 1.082 413 T HN 0.414 nan 8.240 nan 0.000 0.531 414 R N 1.563 122.065 120.500 0.003 0.000 2.096 414 R HA -0.118 4.222 4.340 -0.000 0.000 0.240 414 R C 2.499 178.844 176.300 0.074 0.000 1.139 414 R CA 1.878 57.986 56.100 0.012 0.000 0.952 414 R CB -0.647 29.620 30.300 -0.054 0.000 0.854 414 R HN 0.393 nan 8.270 nan 0.000 0.436 415 S N 0.133 115.870 115.700 0.061 0.000 2.368 415 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 415 S C 1.884 176.551 174.600 0.111 0.000 1.030 415 S CA 1.297 59.528 58.200 0.052 0.000 0.999 415 S CB -0.244 62.938 63.200 -0.030 0.000 0.844 415 S HN 0.388 nan 8.310 nan 0.000 0.459 416 I N 0.588 121.252 120.570 0.155 0.000 2.315 416 I HA 0.056 4.226 4.170 -0.000 0.000 0.248 416 I C 1.700 177.812 176.117 -0.009 0.000 1.117 416 I CA 1.137 62.484 61.300 0.078 0.000 1.404 416 I CB -0.592 37.425 38.000 0.028 0.000 1.071 416 I HN 0.306 nan 8.210 nan 0.000 0.419 417 F N 1.269 121.182 119.950 -0.063 0.000 2.102 417 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 417 F C 2.491 178.245 175.800 -0.077 0.000 1.105 417 F CA 2.038 59.973 58.000 -0.108 0.000 1.239 417 F CB -0.471 38.434 39.000 -0.158 0.000 0.991 417 F HN 0.128 nan 8.300 nan 0.000 0.474 418 E N -0.285 120.007 120.200 0.155 0.000 2.038 418 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 418 E C 2.181 178.811 176.600 0.049 0.000 1.000 418 E CA 1.561 58.005 56.400 0.074 0.000 0.803 418 E CB -0.362 29.362 29.700 0.040 0.000 0.750 418 E HN 0.491 nan 8.360 nan 0.000 0.448 419 E N 0.790 121.017 120.200 0.046 0.000 2.038 419 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 419 E C 2.148 178.765 176.600 0.028 0.000 1.000 419 E CA 1.006 57.428 56.400 0.037 0.000 0.803 419 E CB -0.005 29.727 29.700 0.053 0.000 0.750 419 E HN 0.208 nan 8.360 nan 0.000 0.448 420 L N 0.071 121.299 121.223 0.008 0.000 2.131 420 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 420 L C 2.761 179.640 176.870 0.015 0.000 1.087 420 L CA 1.515 56.359 54.840 0.006 0.000 0.767 420 L CB -0.217 41.812 42.059 -0.051 0.000 0.917 420 L HN 0.331 nan 8.230 nan 0.000 0.441 421 T N -4.950 109.612 114.554 0.013 0.000 3.037 421 T HA 0.050 4.400 4.350 -0.000 0.000 0.252 421 T C 0.817 175.535 174.700 0.031 0.000 1.073 421 T CA 0.019 62.135 62.100 0.027 0.000 1.091 421 T CB 0.112 69.008 68.868 0.047 0.000 0.935 421 T HN 0.325 nan 8.240 nan 0.000 0.488 422 E N 0.697 120.916 120.200 0.031 0.000 2.805 422 E HA -0.164 4.186 4.350 -0.000 0.000 0.266 422 E C -0.544 176.070 176.600 0.024 0.000 1.092 422 E CA 0.379 56.793 56.400 0.024 0.000 0.781 422 E CB -1.798 27.914 29.700 0.019 0.000 1.379 422 E HN 0.671 nan 8.360 nan 0.000 0.433 423 I N 0.724 121.312 120.570 0.030 0.000 2.385 423 I HA 0.250 4.420 4.170 -0.000 0.000 0.294 423 I C -2.082 174.042 176.117 0.011 0.000 0.988 423 I CA -2.407 58.906 61.300 0.022 0.000 1.265 423 I CB 0.944 38.959 38.000 0.025 0.000 1.388 423 I HN -0.262 nan 8.210 nan 0.000 0.480 424 P HA 0.076 nan 4.420 nan 0.000 0.265 424 P C -1.048 176.232 177.300 -0.032 0.000 1.193 424 P CA 0.034 63.130 63.100 -0.007 0.000 0.765 424 P CB 0.561 32.261 31.700 0.001 0.000 0.823 425 V N 2.970 122.856 119.914 -0.047 0.000 2.525 425 V HA 0.454 4.574 4.120 -0.000 0.000 0.299 425 V C 0.015 176.057 176.094 -0.086 0.000 1.034 425 V CA -0.436 61.802 62.300 -0.104 0.000 0.863 425 V CB 1.841 33.577 31.823 -0.145 0.000 0.999 425 V HN 0.653 nan 8.190 nan 0.000 0.423 426 S N 3.859 119.503 115.700 -0.093 0.000 2.607 426 S HA 0.892 5.362 4.470 -0.000 0.000 0.303 426 S C -0.934 173.610 174.600 -0.094 0.000 1.086 426 S CA -0.823 57.341 58.200 -0.061 0.000 0.995 426 S CB 2.219 65.411 63.200 -0.014 0.000 1.084 426 S HN 0.423 nan 8.310 nan 0.000 0.507 427 V N 1.879 121.763 119.914 -0.049 0.000 2.483 427 V HA 0.555 4.675 4.120 -0.000 0.000 0.297 427 V C -0.761 175.387 176.094 0.091 0.000 1.027 427 V CA -0.500 61.769 62.300 -0.053 0.000 0.855 427 V CB 1.544 33.296 31.823 -0.120 0.000 0.995 427 V HN 0.926 nan 8.190 nan 0.000 0.424 428 E N 3.172 123.424 120.200 0.086 0.000 2.222 428 E HA 0.458 4.808 4.350 -0.000 0.000 0.267 428 E C -1.155 175.533 176.600 0.146 0.000 0.884 428 E CA -1.015 55.458 56.400 0.121 0.000 0.764 428 E CB 3.187 32.884 29.700 -0.006 0.000 1.169 428 E HN 0.473 nan 8.360 nan 0.000 0.413 429 L N 2.163 123.388 121.223 0.003 0.000 2.319 429 L HA 0.237 4.577 4.340 -0.000 0.000 0.280 429 L C 1.148 177.978 176.870 -0.067 0.000 1.099 429 L CA 0.378 55.075 54.840 -0.238 0.000 0.828 429 L CB 1.069 42.818 42.059 -0.518 0.000 1.150 429 L HN 0.747 nan 8.230 nan 0.000 0.442 430 A N 2.933 125.725 122.820 -0.047 0.000 1.908 430 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 430 A C 2.187 179.814 177.584 0.070 0.000 1.181 430 A CA 2.111 54.164 52.037 0.027 0.000 0.627 430 A CB -0.911 18.110 19.000 0.035 0.000 0.818 430 A HN 0.961 nan 8.150 nan 0.000 0.445 431 S N -0.162 115.537 115.700 -0.002 0.000 2.368 431 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 431 S C 1.672 176.262 174.600 -0.016 0.000 1.029 431 S CA 1.636 59.828 58.200 -0.013 0.000 0.988 431 S CB -0.549 62.626 63.200 -0.042 0.000 0.838 431 S HN 0.588 nan 8.310 nan 0.000 0.462 432 D N 0.596 120.984 120.400 -0.019 0.000 2.123 432 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 432 D C 1.671 177.975 176.300 0.006 0.000 0.976 432 D CA 0.928 54.917 54.000 -0.019 0.000 0.831 432 D CB -0.468 40.315 40.800 -0.028 0.000 0.974 432 D HN 0.379 nan 8.370 nan 0.000 0.469 433 F N 0.815 120.701 119.950 -0.107 0.000 2.091 433 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 433 F C 1.819 177.490 175.800 -0.215 0.000 1.103 433 F CA 1.483 59.404 58.000 -0.131 0.000 1.228 433 F CB -0.251 38.679 39.000 -0.116 0.000 0.984 433 F HN 0.022 nan 8.300 nan 0.000 0.477 434 L N -0.208 120.901 121.223 -0.190 0.000 2.072 434 L HA -0.184 4.156 4.340 -0.000 0.000 0.205 434 L C 2.196 178.907 176.870 -0.266 0.000 1.079 434 L CA 1.239 55.867 54.840 -0.354 0.000 0.752 434 L CB -0.856 41.114 42.059 -0.148 0.000 0.906 434 L HN 0.061 nan 8.230 nan 0.000 0.436 435 D N 0.335 120.643 120.400 -0.152 0.000 2.133 435 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 435 D C 2.210 178.436 176.300 -0.122 0.000 0.997 435 D CA 1.284 55.219 54.000 -0.109 0.000 0.840 435 D CB -0.162 40.596 40.800 -0.069 0.000 0.947 435 D HN 0.271 nan 8.370 nan 0.000 0.452 436 R N 0.203 120.609 120.500 -0.157 0.000 2.276 436 R HA 0.138 4.477 4.340 -0.000 0.000 0.203 436 R C 0.198 176.388 176.300 -0.183 0.000 1.017 436 R CA -0.038 55.975 56.100 -0.145 0.000 1.010 436 R CB 0.162 30.387 30.300 -0.125 0.000 0.900 436 R HN 0.137 nan 8.270 nan 0.000 0.469 437 R N 0.832 121.165 120.500 -0.280 0.000 3.322 437 R HA -0.137 4.203 4.340 -0.000 0.000 0.253 437 R C -0.368 175.804 176.300 -0.214 0.000 0.987 437 R CA 0.469 56.419 56.100 -0.250 0.000 0.666 437 R CB -2.288 27.976 30.300 -0.059 0.000 1.072 437 R HN 0.049 nan 8.270 nan 0.000 0.447 438 S N 1.310 116.735 115.700 -0.458 0.000 2.546 438 S HA 0.145 4.615 4.470 -0.000 0.000 0.290 438 S C -1.742 172.786 174.600 -0.119 0.000 1.262 438 S CA -0.995 57.023 58.200 -0.304 0.000 1.083 438 S CB 0.561 63.511 63.200 -0.417 0.000 0.859 438 S HN 0.112 nan 8.310 nan 0.000 0.495 439 P HA 0.178 nan 4.420 nan 0.000 0.268 439 P C -0.823 176.399 177.300 -0.129 0.000 1.204 439 P CA -0.295 62.740 63.100 -0.108 0.000 0.768 439 P CB 0.608 32.352 31.700 0.074 0.000 0.842 440 V N 0.896 120.569 119.914 -0.402 0.000 3.078 440 V HA 0.774 4.894 4.120 -0.000 0.000 0.311 440 V C -1.202 174.518 176.094 -0.625 0.000 1.138 440 V CA -0.750 61.425 62.300 -0.207 0.000 1.007 440 V CB 1.912 33.836 31.823 0.168 0.000 1.045 440 V HN 0.276 nan 8.190 nan 0.000 0.432 441 F N 0.848 120.850 119.950 0.088 0.000 2.726 441 F HA 0.652 5.179 4.527 -0.000 0.000 0.324 441 F C 1.306 177.143 175.800 0.061 0.000 1.140 441 F CA -0.526 57.507 58.000 0.056 0.000 0.964 441 F CB 1.777 40.802 39.000 0.042 0.000 1.399 441 F HN 0.738 nan 8.300 nan 0.000 0.491 442 R N 0.649 121.313 120.500 0.273 0.000 2.139 442 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 442 R C 0.522 176.905 176.300 0.139 0.000 1.145 442 R CA 2.451 58.648 56.100 0.162 0.000 0.976 442 R CB -0.635 29.742 30.300 0.128 0.000 0.866 442 R HN 0.744 nan 8.270 nan 0.000 0.449 443 D N -0.171 120.321 120.400 0.154 0.000 2.328 443 D HA 0.010 4.650 4.640 -0.000 0.000 0.226 443 D C -0.590 175.780 176.300 0.117 0.000 1.066 443 D CA -0.048 54.018 54.000 0.111 0.000 0.861 443 D CB -0.145 40.702 40.800 0.077 0.000 0.912 443 D HN 0.117 nan 8.370 nan 0.000 0.521 444 D N 0.321 120.807 120.400 0.144 0.000 2.175 444 D HA 0.243 4.882 4.640 -0.000 0.000 0.248 444 D C -0.296 176.065 176.300 0.101 0.000 1.047 444 D CA -0.046 54.026 54.000 0.121 0.000 0.883 444 D CB 1.628 42.516 40.800 0.147 0.000 1.180 444 D HN -0.166 nan 8.370 nan 0.000 0.438 445 T N 1.826 116.422 114.554 0.070 0.000 2.756 445 T HA 0.299 4.649 4.350 -0.000 0.000 0.290 445 T C -0.230 174.478 174.700 0.014 0.000 0.985 445 T CA -0.355 61.788 62.100 0.073 0.000 0.955 445 T CB 0.212 69.131 68.868 0.084 0.000 0.930 445 T HN 0.335 nan 8.240 nan 0.000 0.451 446 C N 4.179 123.496 119.300 0.029 0.000 2.303 446 C HA 0.652 5.112 4.460 -0.000 0.000 0.326 446 C C 0.307 175.176 174.990 -0.201 0.000 1.285 446 C CA -0.893 58.030 59.018 -0.158 0.000 1.675 446 C CB 0.107 27.802 27.740 -0.074 0.000 2.289 446 C HN 0.626 nan 8.230 nan 0.000 0.512 447 V N 4.305 123.973 119.914 -0.409 0.000 2.378 447 V HA 0.437 4.556 4.120 -0.000 0.000 0.288 447 V C -0.624 175.218 176.094 -0.420 0.000 1.016 447 V CA -0.207 61.965 62.300 -0.213 0.000 0.840 447 V CB 0.723 32.493 31.823 -0.088 0.000 0.994 447 V HN 0.697 nan 8.190 nan 0.000 0.431 448 F N 3.863 123.775 119.950 -0.063 0.000 2.427 448 F HA 0.632 5.159 4.527 -0.000 0.000 0.346 448 F C 0.121 175.892 175.800 -0.049 0.000 1.120 448 F CA -0.766 57.191 58.000 -0.072 0.000 1.033 448 F CB 1.877 40.830 39.000 -0.079 0.000 1.126 448 F HN 0.164 nan 8.300 nan 0.000 0.462 449 V N 2.613 122.586 119.914 0.098 0.000 2.448 449 V HA 0.681 4.801 4.120 -0.000 0.000 0.295 449 V C -0.549 175.593 176.094 0.079 0.000 1.025 449 V CA -0.485 61.857 62.300 0.069 0.000 0.859 449 V CB 1.700 33.543 31.823 0.033 0.000 0.988 449 V HN 0.759 nan 8.190 nan 0.000 0.431 450 S N 3.025 118.767 115.700 0.070 0.000 2.562 450 S HA 0.269 4.739 4.470 -0.000 0.000 0.274 450 S C 0.238 174.869 174.600 0.052 0.000 1.160 450 S CA -0.418 57.818 58.200 0.060 0.000 0.933 450 S CB 2.072 65.304 63.200 0.054 0.000 1.100 450 S HN 0.721 nan 8.310 nan 0.000 0.468 451 Q N 2.839 122.670 119.800 0.051 0.000 2.016 451 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 451 Q C 1.894 177.914 176.000 0.033 0.000 0.978 451 Q CA 2.720 58.551 55.803 0.047 0.000 0.833 451 Q CB -0.582 28.185 28.738 0.048 0.000 0.895 451 Q HN 0.873 nan 8.270 nan 0.000 0.427 452 S N -1.407 114.307 115.700 0.023 0.000 2.436 452 S HA 0.069 4.539 4.470 -0.000 0.000 0.228 452 S C 1.532 176.136 174.600 0.007 0.000 1.014 452 S CA 1.161 59.367 58.200 0.010 0.000 0.950 452 S CB -0.244 62.958 63.200 0.003 0.000 0.784 452 S HN 0.656 nan 8.310 nan 0.000 0.504 453 G N 1.028 109.835 108.800 0.012 0.000 2.155 453 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.257 453 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.257 453 G C 0.516 175.406 174.900 -0.018 0.000 0.983 453 G CA 0.602 45.702 45.100 0.000 0.000 0.676 453 G HN 0.557 nan 8.290 nan 0.000 0.528 454 E N -0.322 119.870 120.200 -0.013 0.000 2.601 454 E HA 0.093 4.443 4.350 -0.000 0.000 0.219 454 E C 0.724 177.314 176.600 -0.017 0.000 0.964 454 E CA 0.299 56.688 56.400 -0.020 0.000 1.050 454 E CB 0.350 30.039 29.700 -0.018 0.000 1.068 454 E HN 0.395 nan 8.360 nan 0.000 0.496 455 T N 1.720 116.269 114.554 -0.009 0.000 2.867 455 T HA 0.145 4.495 4.350 -0.000 0.000 0.297 455 T C 1.420 176.115 174.700 -0.008 0.000 0.989 455 T CA 0.527 62.624 62.100 -0.005 0.000 1.159 455 T CB 1.392 70.262 68.868 0.004 0.000 0.928 455 T HN 0.122 nan 8.240 nan 0.000 0.538 456 A N 3.582 126.396 122.820 -0.010 0.000 1.883 456 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 456 A C 2.102 179.684 177.584 -0.003 0.000 1.186 456 A CA 1.443 53.474 52.037 -0.010 0.000 0.624 456 A CB -0.412 18.581 19.000 -0.010 0.000 0.822 456 A HN 0.778 nan 8.150 nan 0.000 0.444 457 D N -0.325 120.076 120.400 0.002 0.000 2.144 457 D HA -0.058 4.582 4.640 -0.000 0.000 0.199 457 D C 2.266 178.588 176.300 0.037 0.000 0.984 457 D CA 1.467 55.475 54.000 0.014 0.000 0.834 457 D CB -0.221 40.581 40.800 0.004 0.000 0.955 457 D HN 0.388 nan 8.370 nan 0.000 0.465 458 S N 0.177 115.898 115.700 0.035 0.000 2.371 458 S HA -0.016 4.454 4.470 -0.000 0.000 0.224 458 S C 2.193 176.791 174.600 -0.005 0.000 1.029 458 S CA 0.276 58.518 58.200 0.070 0.000 0.978 458 S CB 0.035 63.280 63.200 0.075 0.000 0.833 458 S HN 0.250 nan 8.310 nan 0.000 0.466 459 I N 1.535 122.079 120.570 -0.042 0.000 2.163 459 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 459 I C 2.083 178.165 176.117 -0.060 0.000 1.085 459 I CA 1.181 62.428 61.300 -0.089 0.000 1.347 459 I CB -0.405 37.556 38.000 -0.065 0.000 1.044 459 I HN 0.235 nan 8.210 nan 0.000 0.408 460 L N 0.429 121.650 121.223 -0.004 0.000 2.079 460 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 460 L C 2.811 179.742 176.870 0.100 0.000 1.081 460 L CA 1.365 56.227 54.840 0.037 0.000 0.752 460 L CB -0.662 41.419 42.059 0.036 0.000 0.896 460 L HN 0.266 nan 8.230 nan 0.000 0.433 461 A N -0.247 122.649 122.820 0.127 0.000 1.930 461 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 461 A C 2.163 179.921 177.584 0.290 0.000 1.175 461 A CA 1.365 53.574 52.037 0.286 0.000 0.627 461 A CB -0.567 18.613 19.000 0.300 0.000 0.815 461 A HN 0.314 nan 8.150 nan 0.000 0.443 462 L N 0.061 121.223 121.223 -0.102 0.000 2.017 462 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 462 L C 2.390 179.171 176.870 -0.150 0.000 1.073 462 L CA 2.408 56.904 54.840 -0.574 0.000 0.745 462 L CB -0.980 40.542 42.059 -0.895 0.000 0.894 462 L HN 0.514 nan 8.230 nan 0.000 0.432 463 Q N -1.885 117.878 119.800 -0.062 0.000 2.124 463 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 463 Q C 2.166 178.229 176.000 0.105 0.000 0.977 463 Q CA 2.108 57.912 55.803 0.002 0.000 0.850 463 Q CB -0.482 28.257 28.738 0.001 0.000 0.901 463 Q HN 0.668 nan 8.270 nan 0.000 0.429 464 Y N 0.282 120.614 120.300 0.053 0.000 2.181 464 Y HA -0.296 4.254 4.550 -0.000 0.000 0.288 464 Y C 2.198 178.165 175.900 0.113 0.000 1.146 464 Y CA 1.365 59.517 58.100 0.087 0.000 1.164 464 Y CB -0.373 38.175 38.460 0.148 0.000 0.982 464 Y HN 0.127 nan 8.280 nan 0.000 0.515 465 C N 0.145 119.691 119.300 0.410 0.000 2.446 465 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 465 C C 2.800 177.878 174.990 0.148 0.000 1.275 465 C CA 1.047 60.253 59.018 0.314 0.000 1.727 465 C CB -1.431 26.587 27.740 0.463 0.000 2.010 465 C HN 0.608 nan 8.230 nan 0.000 0.486 466 L N 0.543 121.826 121.223 0.100 0.000 2.046 466 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 466 L C 2.619 179.509 176.870 0.034 0.000 1.077 466 L CA 1.656 56.531 54.840 0.058 0.000 0.747 466 L CB -0.695 41.344 42.059 -0.033 0.000 0.896 466 L HN 0.427 nan 8.230 nan 0.000 0.432 467 E N -0.250 119.943 120.200 -0.013 0.000 2.204 467 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 467 E C 1.976 178.530 176.600 -0.077 0.000 0.990 467 E CA 0.825 57.195 56.400 -0.051 0.000 0.821 467 E CB 0.072 29.717 29.700 -0.093 0.000 0.750 467 E HN 0.397 nan 8.360 nan 0.000 0.477 468 R N -0.825 119.609 120.500 -0.109 0.000 2.317 468 R HA 0.095 4.435 4.340 -0.000 0.000 0.208 468 R C 0.915 177.202 176.300 -0.023 0.000 0.914 468 R CA 0.515 56.532 56.100 -0.138 0.000 1.060 468 R CB 0.743 30.867 30.300 -0.293 0.000 1.015 468 R HN 0.222 nan 8.270 nan 0.000 0.498 469 G N 0.619 109.442 108.800 0.037 0.000 2.141 469 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 469 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 469 G C 0.235 175.204 174.900 0.115 0.000 0.982 469 G CA 0.047 45.198 45.100 0.084 0.000 0.662 469 G HN 0.497 nan 8.290 nan 0.000 0.527 470 A N -0.408 122.493 122.820 0.134 0.000 2.386 470 A HA 0.723 5.042 4.320 -0.000 0.000 0.248 470 A C 0.460 178.158 177.584 0.190 0.000 1.082 470 A CA 0.089 52.221 52.037 0.159 0.000 0.789 470 A CB 0.731 19.837 19.000 0.178 0.000 1.025 470 A HN 1.502 nan 8.150 nan 0.000 0.490 471 L N 1.853 123.155 121.223 0.131 0.000 2.331 471 L HA 0.522 4.862 4.340 -0.000 0.000 0.278 471 L C 0.623 177.637 176.870 0.241 0.000 1.106 471 L CA 0.823 55.714 54.840 0.084 0.000 0.824 471 L CB 0.919 43.019 42.059 0.068 0.000 1.142 471 L HN 0.814 nan 8.230 nan 0.000 0.443 472 T N 2.572 117.387 114.554 0.435 0.000 2.841 472 T HA 0.783 5.133 4.350 -0.000 0.000 0.283 472 T C -0.719 174.073 174.700 0.152 0.000 1.000 472 T CA -0.750 61.555 62.100 0.342 0.000 0.977 472 T CB 1.439 70.469 68.868 0.270 0.000 0.979 472 T HN 0.383 nan 8.240 nan 0.000 0.446 473 V N 1.964 121.964 119.914 0.143 0.000 2.588 473 V HA 0.826 4.945 4.120 -0.000 0.000 0.304 473 V C 0.665 176.781 176.094 0.036 0.000 1.042 473 V CA -0.808 61.474 62.300 -0.030 0.000 0.877 473 V CB 1.964 33.760 31.823 -0.044 0.000 0.996 473 V HN 1.275 nan 8.190 nan 0.000 0.425 474 G N 4.000 112.748 108.800 -0.087 0.000 2.388 474 G HA2 0.695 4.655 3.960 -0.000 0.000 0.330 474 G HA3 0.695 4.655 3.960 -0.000 0.000 0.330 474 G C -0.866 173.971 174.900 -0.105 0.000 1.142 474 G CA -0.443 44.629 45.100 -0.046 0.000 0.908 474 G HN 0.464 nan 8.290 nan 0.000 0.473 475 I N 2.954 123.508 120.570 -0.027 0.000 2.502 475 I HA 0.305 4.475 4.170 -0.000 0.000 0.276 475 I C -0.477 175.648 176.117 0.013 0.000 1.057 475 I CA -0.580 60.706 61.300 -0.025 0.000 1.163 475 I CB 0.737 38.756 38.000 0.031 0.000 1.288 475 I HN 0.032 nan 8.210 nan 0.000 0.479 476 V N 5.436 125.357 119.914 0.013 0.000 2.876 476 V HA 0.403 4.523 4.120 -0.000 0.000 0.312 476 V C 0.724 176.891 176.094 0.121 0.000 1.085 476 V CA -0.584 61.758 62.300 0.070 0.000 0.945 476 V CB 2.563 34.431 31.823 0.075 0.000 1.017 476 V HN 0.583 nan 8.190 nan 0.000 0.428 477 N N 1.237 119.991 118.700 0.089 0.000 2.349 477 N HA -0.028 4.712 4.740 -0.000 0.000 0.180 477 N C 1.126 176.659 175.510 0.039 0.000 1.024 477 N CA 1.071 54.163 53.050 0.071 0.000 0.869 477 N CB 0.268 38.784 38.487 0.048 0.000 1.022 477 N HN 0.638 nan 8.380 nan 0.000 0.433 478 S N 1.220 116.935 115.700 0.026 0.000 2.416 478 S HA 0.219 4.689 4.470 -0.000 0.000 0.302 478 S C -0.257 174.310 174.600 -0.054 0.000 1.120 478 S CA -0.612 57.576 58.200 -0.019 0.000 1.067 478 S CB -0.465 62.729 63.200 -0.010 0.000 1.057 478 S HN 0.064 nan 8.310 nan 0.000 0.518 479 V N 5.537 125.332 119.914 -0.198 0.000 2.557 479 V HA 0.286 4.406 4.120 -0.000 0.000 0.301 479 V C 1.724 177.719 176.094 -0.165 0.000 1.026 479 V CA 1.217 63.260 62.300 -0.429 0.000 1.137 479 V CB 0.036 31.542 31.823 -0.529 0.000 0.917 479 V HN 1.280 nan 8.190 nan 0.000 0.484 480 G N 3.851 112.621 108.800 -0.051 0.000 2.155 480 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 480 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 480 G C 0.379 175.272 174.900 -0.012 0.000 0.983 480 G CA 0.360 45.452 45.100 -0.012 0.000 0.676 480 G HN 1.197 nan 8.290 nan 0.000 0.528 481 S N -0.404 115.292 115.700 -0.005 0.000 2.606 481 S HA 0.595 5.065 4.470 -0.000 0.000 0.257 481 S C 1.660 176.247 174.600 -0.021 0.000 1.327 481 S CA 0.557 58.749 58.200 -0.013 0.000 0.984 481 S CB 1.348 64.544 63.200 -0.007 0.000 0.941 481 S HN 0.623 nan 8.310 nan 0.000 0.576 482 S N 0.869 116.548 115.700 -0.035 0.000 2.372 482 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 482 S C 1.951 176.502 174.600 -0.081 0.000 1.044 482 S CA 2.008 60.174 58.200 -0.056 0.000 1.050 482 S CB -0.669 62.496 63.200 -0.059 0.000 0.901 482 S HN 0.675 nan 8.310 nan 0.000 0.447 483 M N 0.791 120.344 119.600 -0.079 0.000 2.229 483 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 483 M C 2.505 178.746 176.300 -0.098 0.000 1.063 483 M CA 0.949 56.179 55.300 -0.117 0.000 1.114 483 M CB -0.512 32.034 32.600 -0.091 0.000 1.387 483 M HN 0.344 nan 8.290 nan 0.000 0.420 484 S N 0.700 116.380 115.700 -0.033 0.000 2.345 484 S HA -0.096 4.374 4.470 -0.000 0.000 0.220 484 S C 1.992 176.570 174.600 -0.036 0.000 1.031 484 S CA 1.158 59.363 58.200 0.009 0.000 0.996 484 S CB -0.030 63.275 63.200 0.175 0.000 0.882 484 S HN 0.399 nan 8.310 nan 0.000 0.445 485 R N 0.349 120.829 120.500 -0.032 0.000 2.083 485 R HA -0.057 4.283 4.340 -0.000 0.000 0.237 485 R C 2.676 178.912 176.300 -0.106 0.000 1.137 485 R CA 1.948 58.017 56.100 -0.052 0.000 0.951 485 R CB -0.358 29.916 30.300 -0.044 0.000 0.851 485 R HN 0.575 nan 8.270 nan 0.000 0.434 486 Q N -0.012 119.704 119.800 -0.141 0.000 2.389 486 Q HA -0.010 4.330 4.340 -0.000 0.000 0.204 486 Q C 0.327 176.154 176.000 -0.289 0.000 0.944 486 Q CA 0.784 56.469 55.803 -0.197 0.000 0.908 486 Q CB 0.345 28.968 28.738 -0.191 0.000 1.002 486 Q HN 0.370 nan 8.270 nan 0.000 0.493 487 T N -1.996 112.395 114.554 -0.271 0.000 2.898 487 T HA 0.040 4.390 4.350 -0.000 0.000 0.301 487 T C 0.393 174.899 174.700 -0.324 0.000 1.049 487 T CA -0.308 61.618 62.100 -0.289 0.000 1.095 487 T CB 0.802 69.554 68.868 -0.193 0.000 0.976 487 T HN 0.180 nan 8.240 nan 0.000 0.539 488 H N 0.183 119.106 119.070 -0.244 0.000 2.389 488 H HA 0.167 4.723 4.556 -0.000 0.000 0.299 488 H C 1.329 176.262 175.328 -0.658 0.000 1.081 488 H CA 1.545 57.372 56.048 -0.369 0.000 1.345 488 H CB -0.026 29.488 29.762 -0.414 0.000 1.393 488 H HN 0.945 nan 8.280 nan 0.000 0.520 489 C N -2.601 116.326 119.300 -0.622 0.000 3.314 489 C HA 0.914 5.374 4.460 -0.000 0.000 0.344 489 C C 0.259 174.958 174.990 -0.484 0.000 1.461 489 C CA -0.143 58.436 59.018 -0.731 0.000 1.249 489 C CB 1.600 28.473 27.740 -1.446 0.000 1.632 489 C HN 0.581 nan 8.230 nan 0.000 0.452 490 G N -0.758 107.774 108.800 -0.446 0.000 2.320 490 G HA2 0.587 4.546 3.960 -0.000 0.000 0.296 490 G HA3 0.587 4.546 3.960 -0.000 0.000 0.296 490 G C -2.270 172.396 174.900 -0.391 0.000 1.306 490 G CA 0.040 44.898 45.100 -0.403 0.000 0.836 490 G HN 1.597 nan 8.290 nan 0.000 0.517 491 V N 0.731 120.431 119.914 -0.356 0.000 2.483 491 V HA 0.440 4.560 4.120 -0.000 0.000 0.297 491 V C -0.582 175.370 176.094 -0.238 0.000 1.027 491 V CA -0.789 61.352 62.300 -0.265 0.000 0.855 491 V CB 1.355 33.067 31.823 -0.186 0.000 0.995 491 V HN 0.759 nan 8.190 nan 0.000 0.424 492 H N 4.336 123.372 119.070 -0.056 0.000 2.690 492 H HA 0.285 4.841 4.556 -0.000 0.000 0.314 492 H C 1.381 176.696 175.328 -0.022 0.000 1.069 492 H CA -0.154 55.873 56.048 -0.034 0.000 1.436 492 H CB 1.249 30.994 29.762 -0.027 0.000 1.462 492 H HN 0.760 nan 8.280 nan 0.000 0.511 493 I N -0.668 119.969 120.570 0.111 0.000 2.928 493 I HA -0.046 4.124 4.170 -0.000 0.000 0.266 493 I C -0.060 176.092 176.117 0.058 0.000 1.234 493 I CA 0.085 61.422 61.300 0.062 0.000 1.483 493 I CB 0.074 38.105 38.000 0.052 0.000 1.097 493 I HN 0.547 nan 8.210 nan 0.000 0.455 494 N N 1.208 119.948 118.700 0.065 0.000 2.754 494 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 494 N C 0.785 176.324 175.510 0.047 0.000 1.093 494 N CA 0.935 54.014 53.050 0.048 0.000 0.699 494 N CB -1.311 37.203 38.487 0.046 0.000 1.016 494 N HN 0.729 nan 8.380 nan 0.000 0.552 495 A N -0.336 122.512 122.820 0.046 0.000 2.123 495 A HA 0.502 4.822 4.320 -0.000 0.000 0.214 495 A C 1.415 179.025 177.584 0.044 0.000 1.152 495 A CA 1.474 53.540 52.037 0.048 0.000 0.728 495 A CB -0.076 18.952 19.000 0.047 0.000 0.814 495 A HN 1.461 nan 8.150 nan 0.000 0.464 496 G N -0.748 108.074 108.800 0.035 0.000 2.746 496 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.685 496 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.685 496 G C -2.963 171.952 174.900 0.025 0.000 1.350 496 G CA -0.482 44.636 45.100 0.030 0.000 0.837 496 G HN 0.300 nan 8.290 nan 0.000 0.564 497 P HA 0.277 nan 4.420 nan 0.000 0.269 497 P C -0.395 176.913 177.300 0.015 0.000 1.209 497 P CA 0.306 63.410 63.100 0.007 0.000 0.776 497 P CB 0.960 32.659 31.700 -0.002 0.000 0.876 498 E N 2.064 122.264 120.200 0.001 0.000 2.129 498 E HA 0.226 4.576 4.350 -0.000 0.000 0.268 498 E C 0.322 176.899 176.600 -0.038 0.000 0.900 498 E CA -0.545 55.858 56.400 0.004 0.000 0.755 498 E CB 0.664 30.375 29.700 0.018 0.000 1.117 498 E HN 0.237 nan 8.360 nan 0.000 0.410 499 I N 2.577 123.107 120.570 -0.066 0.000 3.939 499 I HA 0.140 4.310 4.170 -0.000 0.000 0.313 499 I C 1.299 177.329 176.117 -0.145 0.000 1.274 499 I CA 0.325 61.495 61.300 -0.216 0.000 1.301 499 I CB -0.646 36.983 38.000 -0.619 0.000 1.105 499 I HN 0.459 nan 8.210 nan 0.000 0.427 500 G N 1.471 110.266 108.800 -0.008 0.000 2.614 500 G HA2 0.252 4.212 3.960 -0.000 0.000 0.239 500 G HA3 0.252 4.212 3.960 -0.000 0.000 0.239 500 G C 1.214 176.119 174.900 0.009 0.000 1.240 500 G CA 0.303 45.426 45.100 0.038 0.000 0.842 500 G HN 0.156 nan 8.290 nan 0.000 0.584 501 V N -1.207 118.719 119.914 0.021 0.000 3.129 501 V HA 0.508 4.628 4.120 -0.000 0.000 0.259 501 V C 1.173 177.282 176.094 0.024 0.000 1.116 501 V CA 1.204 63.515 62.300 0.018 0.000 1.127 501 V CB -0.985 30.857 31.823 0.030 0.000 0.742 501 V HN 1.014 nan 8.190 nan 0.000 0.474 502 A N 0.127 122.964 122.820 0.028 0.000 2.380 502 A HA 0.750 5.070 4.320 -0.000 0.000 0.315 502 A C -0.109 177.495 177.584 0.034 0.000 1.101 502 A CA -0.001 52.054 52.037 0.032 0.000 0.771 502 A CB 1.672 20.692 19.000 0.034 0.000 1.287 502 A HN 0.398 nan 8.150 nan 0.000 0.436 503 S N 0.202 115.928 115.700 0.043 0.000 2.499 503 S HA 0.478 4.948 4.470 -0.000 0.000 0.275 503 S C 0.997 175.640 174.600 0.071 0.000 1.257 503 S CA 0.388 58.627 58.200 0.065 0.000 1.050 503 S CB 0.233 63.490 63.200 0.095 0.000 0.937 503 S HN 1.244 nan 8.310 nan 0.000 0.490 504 T N 2.863 117.459 114.554 0.071 0.000 3.447 504 T HA 0.190 4.540 4.350 -0.000 0.000 0.218 504 T C 1.658 176.421 174.700 0.105 0.000 0.972 504 T CA 0.187 62.328 62.100 0.067 0.000 1.264 504 T CB -0.713 68.163 68.868 0.014 0.000 1.284 504 T HN 0.644 nan 8.240 nan 0.000 0.361 505 K N 2.150 122.589 120.400 0.065 0.000 2.152 505 K HA 0.175 4.495 4.320 -0.000 0.000 0.206 505 K C 2.436 179.088 176.600 0.087 0.000 1.048 505 K CA 1.340 57.666 56.287 0.065 0.000 0.933 505 K CB -0.634 31.890 32.500 0.040 0.000 0.721 505 K HN 0.389 nan 8.250 nan 0.000 0.447 506 A N 0.855 123.735 122.820 0.100 0.000 1.969 506 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 506 A C 2.035 179.703 177.584 0.139 0.000 1.169 506 A CA 1.083 53.181 52.037 0.101 0.000 0.635 506 A CB -0.781 18.275 19.000 0.093 0.000 0.810 506 A HN 0.559 nan 8.150 nan 0.000 0.445 507 Y N 1.952 122.290 120.300 0.064 0.000 2.114 507 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 507 Y C 2.876 178.848 175.900 0.121 0.000 1.143 507 Y CA 2.699 60.857 58.100 0.097 0.000 1.135 507 Y CB -0.752 37.767 38.460 0.098 0.000 0.980 507 Y HN 0.426 nan 8.280 nan 0.000 0.499 508 T N -2.859 111.738 114.554 0.072 0.000 2.788 508 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 508 T C 2.093 176.746 174.700 -0.079 0.000 1.044 508 T CA 1.513 63.560 62.100 -0.088 0.000 1.139 508 T CB -0.841 68.011 68.868 -0.027 0.000 0.867 508 T HN 0.284 nan 8.240 nan 0.000 0.454 509 S N 1.546 117.241 115.700 -0.007 0.000 2.368 509 S HA -0.090 4.379 4.470 -0.000 0.000 0.224 509 S C 2.309 176.921 174.600 0.020 0.000 1.029 509 S CA 1.057 59.264 58.200 0.011 0.000 0.988 509 S CB -0.378 62.843 63.200 0.034 0.000 0.838 509 S HN 0.597 nan 8.310 nan 0.000 0.462 510 Q N -0.584 119.226 119.800 0.017 0.000 2.084 510 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 510 Q C 1.950 177.976 176.000 0.043 0.000 0.978 510 Q CA 1.554 57.373 55.803 0.026 0.000 0.844 510 Q CB -0.300 28.447 28.738 0.016 0.000 0.898 510 Q HN 0.599 nan 8.270 nan 0.000 0.426 511 Y N 1.090 121.259 120.300 -0.217 0.000 2.165 511 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 511 Y C 1.767 177.604 175.900 -0.105 0.000 1.155 511 Y CA 1.241 59.208 58.100 -0.221 0.000 1.164 511 Y CB -0.305 37.904 38.460 -0.420 0.000 0.978 511 Y HN 0.050 nan 8.280 nan 0.000 0.513 512 I N -0.177 120.472 120.570 0.132 0.000 2.252 512 I HA -0.291 3.878 4.170 -0.000 0.000 0.245 512 I C 2.667 178.828 176.117 0.073 0.000 1.102 512 I CA 1.185 62.527 61.300 0.069 0.000 1.385 512 I CB -0.754 37.242 38.000 -0.006 0.000 1.064 512 I HN 0.248 nan 8.210 nan 0.000 0.414 513 A N 0.885 123.747 122.820 0.070 0.000 1.908 513 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 513 A C 2.298 179.972 177.584 0.150 0.000 1.181 513 A CA 1.550 53.633 52.037 0.077 0.000 0.627 513 A CB -0.895 18.139 19.000 0.057 0.000 0.818 513 A HN 0.386 nan 8.150 nan 0.000 0.445 514 L N -0.714 120.621 121.223 0.185 0.000 2.046 514 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 514 L C 2.536 179.485 176.870 0.131 0.000 1.077 514 L CA 1.049 56.071 54.840 0.303 0.000 0.747 514 L CB -0.491 41.726 42.059 0.264 0.000 0.896 514 L HN 0.253 nan 8.230 nan 0.000 0.432 515 V N -0.387 119.558 119.914 0.052 0.000 2.343 515 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 515 V C 2.482 178.505 176.094 -0.117 0.000 1.051 515 V CA 1.840 64.094 62.300 -0.077 0.000 1.036 515 V CB -0.401 31.430 31.823 0.013 0.000 0.654 515 V HN 0.400 nan 8.190 nan 0.000 0.451 516 M N -1.267 118.322 119.600 -0.018 0.000 2.159 516 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 516 M C 2.220 178.553 176.300 0.056 0.000 1.063 516 M CA 1.915 57.208 55.300 -0.013 0.000 1.110 516 M CB -0.528 32.076 32.600 0.006 0.000 1.374 516 M HN 0.431 nan 8.290 nan 0.000 0.411 517 F N 1.537 121.438 119.950 -0.083 0.000 2.102 517 F HA -0.123 4.403 4.527 -0.000 0.000 0.298 517 F C 2.421 178.102 175.800 -0.197 0.000 1.105 517 F CA 1.385 59.366 58.000 -0.032 0.000 1.239 517 F CB -0.952 38.138 39.000 0.150 0.000 0.991 517 F HN 0.063 nan 8.300 nan 0.000 0.474 518 A N 0.740 123.165 122.820 -0.658 0.000 1.902 518 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 518 A C 2.452 179.800 177.584 -0.392 0.000 1.181 518 A CA 1.734 53.165 52.037 -1.010 0.000 0.623 518 A CB -1.198 16.965 19.000 -1.396 0.000 0.818 518 A HN 0.476 nan 8.150 nan 0.000 0.443 519 L N -0.505 120.544 121.223 -0.291 0.000 2.046 519 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 519 L C 2.890 179.805 176.870 0.075 0.000 1.077 519 L CA 1.555 56.255 54.840 -0.233 0.000 0.747 519 L CB -0.470 41.401 42.059 -0.315 0.000 0.896 519 L HN 0.335 nan 8.230 nan 0.000 0.432 520 S N -0.023 115.717 115.700 0.067 0.000 2.368 520 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 520 S C 1.936 176.620 174.600 0.140 0.000 1.030 520 S CA 1.163 59.444 58.200 0.135 0.000 0.999 520 S CB -0.293 63.014 63.200 0.180 0.000 0.844 520 S HN 0.301 nan 8.310 nan 0.000 0.459 521 L N 1.558 122.849 121.223 0.113 0.000 2.265 521 L HA -0.049 4.291 4.340 -0.000 0.000 0.215 521 L C 1.781 178.691 176.870 0.066 0.000 1.117 521 L CA 1.122 56.016 54.840 0.090 0.000 0.782 521 L CB -0.398 41.670 42.059 0.016 0.000 0.914 521 L HN 0.375 nan 8.230 nan 0.000 0.441 522 S N -1.884 113.869 115.700 0.089 0.000 2.602 522 S HA 0.042 4.512 4.470 -0.000 0.000 0.240 522 S C 1.057 175.664 174.600 0.011 0.000 0.992 522 S CA -0.258 57.998 58.200 0.093 0.000 0.971 522 S CB -0.364 62.931 63.200 0.160 0.000 0.855 522 S HN 0.437 nan 8.310 nan 0.000 0.481 523 N N 1.434 120.144 118.700 0.017 0.000 2.521 523 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 523 N C 0.486 175.918 175.510 -0.131 0.000 1.146 523 N CA 0.685 53.676 53.050 -0.099 0.000 0.893 523 N CB -0.388 38.117 38.487 0.030 0.000 0.975 523 N HN 0.419 nan 8.380 nan 0.000 0.451 524 D N -0.717 119.634 120.400 -0.082 0.000 2.369 524 D HA 0.066 4.706 4.640 -0.000 0.000 0.211 524 D C -0.609 175.645 176.300 -0.077 0.000 1.077 524 D CA -0.120 53.841 54.000 -0.066 0.000 0.842 524 D CB 0.170 40.953 40.800 -0.028 0.000 0.947 524 D HN 0.148 nan 8.370 nan 0.000 0.509 525 S N 0.137 115.771 115.700 -0.111 0.000 2.439 525 S HA 0.235 4.705 4.470 -0.000 0.000 0.282 525 S C 1.458 176.000 174.600 -0.095 0.000 1.170 525 S CA -0.609 57.541 58.200 -0.083 0.000 1.054 525 S CB 0.197 63.359 63.200 -0.063 0.000 0.956 525 S HN 0.175 nan 8.310 nan 0.000 0.490 526 I N 4.410 124.944 120.570 -0.060 0.000 2.226 526 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 526 I C 2.565 178.660 176.117 -0.037 0.000 1.100 526 I CA 1.428 62.698 61.300 -0.049 0.000 1.374 526 I CB -0.367 37.614 38.000 -0.031 0.000 1.057 526 I HN 0.800 nan 8.210 nan 0.000 0.413 527 S N 0.681 116.366 115.700 -0.025 0.000 2.442 527 S HA -0.123 4.347 4.470 -0.000 0.000 0.236 527 S C 1.872 176.472 174.600 -0.001 0.000 1.007 527 S CA 0.760 58.955 58.200 -0.009 0.000 0.965 527 S CB -0.359 62.839 63.200 -0.003 0.000 0.773 527 S HN 0.446 nan 8.310 nan 0.000 0.504 528 R N 0.442 120.935 120.500 -0.011 0.000 2.362 528 R HA 0.338 4.678 4.340 -0.000 0.000 0.227 528 R C 1.959 178.271 176.300 0.020 0.000 0.905 528 R CA -0.085 56.030 56.100 0.024 0.000 1.067 528 R CB 0.011 30.340 30.300 0.047 0.000 1.078 528 R HN 0.368 nan 8.270 nan 0.000 0.516 529 K N 0.762 121.137 120.400 -0.042 0.000 2.063 529 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 529 K C 1.888 178.515 176.600 0.045 0.000 1.048 529 K CA 1.702 57.961 56.287 -0.046 0.000 0.928 529 K CB -0.175 32.294 32.500 -0.051 0.000 0.713 529 K HN 0.283 nan 8.250 nan 0.000 0.442 530 G N 0.811 109.635 108.800 0.039 0.000 2.418 530 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 530 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 530 G C 1.563 176.503 174.900 0.066 0.000 1.158 530 G CA 0.902 46.030 45.100 0.046 0.000 0.771 530 G HN 0.241 nan 8.290 nan 0.000 0.545 531 R N -0.016 120.531 120.500 0.079 0.000 2.075 531 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 531 R C 2.211 178.566 176.300 0.092 0.000 1.126 531 R CA 1.504 57.649 56.100 0.075 0.000 0.963 531 R CB -1.105 29.241 30.300 0.076 0.000 0.858 531 R HN 0.541 nan 8.270 nan 0.000 0.435 532 H N 0.227 119.293 119.070 -0.007 0.000 2.319 532 H HA -0.123 4.433 4.556 -0.000 0.000 0.297 532 H C 1.693 177.022 175.328 0.002 0.000 1.097 532 H CA 2.148 58.190 56.048 -0.010 0.000 1.285 532 H CB 0.207 29.961 29.762 -0.013 0.000 1.368 532 H HN 0.444 nan 8.280 nan 0.000 0.495 533 E N 0.322 120.613 120.200 0.151 0.000 2.110 533 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 533 E C 2.221 178.856 176.600 0.059 0.000 0.988 533 E CA 0.757 57.212 56.400 0.092 0.000 0.804 533 E CB -0.012 29.731 29.700 0.072 0.000 0.745 533 E HN 0.554 nan 8.360 nan 0.000 0.458 534 E N 1.074 121.300 120.200 0.044 0.000 2.051 534 E HA -0.206 4.143 4.350 -0.000 0.000 0.192 534 E C 2.113 178.717 176.600 0.007 0.000 0.991 534 E CA 1.008 57.421 56.400 0.023 0.000 0.799 534 E CB -0.038 29.672 29.700 0.017 0.000 0.748 534 E HN 0.235 nan 8.360 nan 0.000 0.449 535 I N 0.789 121.352 120.570 -0.012 0.000 2.252 535 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 535 I C 2.462 178.576 176.117 -0.005 0.000 1.102 535 I CA 0.897 62.175 61.300 -0.038 0.000 1.385 535 I CB -0.185 37.758 38.000 -0.095 0.000 1.064 535 I HN 0.185 nan 8.210 nan 0.000 0.414 536 I N 0.494 121.074 120.570 0.018 0.000 2.226 536 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 536 I C 2.450 178.677 176.117 0.184 0.000 1.100 536 I CA 1.143 62.505 61.300 0.104 0.000 1.374 536 I CB -0.343 37.708 38.000 0.084 0.000 1.057 536 I HN 0.134 nan 8.210 nan 0.000 0.413 537 K N 0.841 121.305 120.400 0.106 0.000 2.097 537 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 537 K C 2.112 178.707 176.600 -0.008 0.000 1.049 537 K CA 1.424 57.746 56.287 0.058 0.000 0.933 537 K CB -0.841 31.680 32.500 0.035 0.000 0.717 537 K HN 0.428 nan 8.250 nan 0.000 0.442 538 G N 1.564 110.363 108.800 -0.003 0.000 2.421 538 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 538 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 538 G C 1.687 176.564 174.900 -0.037 0.000 1.171 538 G CA 0.415 45.497 45.100 -0.030 0.000 0.775 538 G HN 0.156 nan 8.290 nan 0.000 0.543 539 L N -0.060 121.169 121.223 0.009 0.000 2.079 539 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 539 L C 2.979 179.823 176.870 -0.044 0.000 1.081 539 L CA 1.460 56.320 54.840 0.034 0.000 0.752 539 L CB -0.358 41.782 42.059 0.136 0.000 0.896 539 L HN 0.314 nan 8.230 nan 0.000 0.433 540 Q N 0.282 119.952 119.800 -0.216 0.000 2.170 540 Q HA -0.220 4.120 4.340 -0.000 0.000 0.203 540 Q C 1.822 177.618 176.000 -0.340 0.000 0.976 540 Q CA 1.456 56.820 55.803 -0.732 0.000 0.858 540 Q CB 0.183 28.336 28.738 -0.975 0.000 0.907 540 Q HN 0.428 nan 8.270 nan 0.000 0.433 541 K N -0.355 119.934 120.400 -0.186 0.000 2.393 541 K HA 0.058 4.378 4.320 -0.000 0.000 0.193 541 K C 1.645 178.201 176.600 -0.074 0.000 1.026 541 K CA -0.203 56.016 56.287 -0.114 0.000 1.064 541 K CB 0.407 32.855 32.500 -0.086 0.000 0.833 541 K HN 0.180 nan 8.250 nan 0.000 0.521 542 I N 1.756 122.284 120.570 -0.069 0.000 2.163 542 I HA -0.165 4.005 4.170 -0.000 0.000 0.243 542 I C -0.915 175.184 176.117 -0.030 0.000 1.085 542 I CA 1.346 62.612 61.300 -0.056 0.000 1.347 542 I CB -1.800 36.156 38.000 -0.073 0.000 1.044 542 I HN -0.010 nan 8.210 nan 0.000 0.408 543 P HA -0.203 nan 4.420 nan 0.000 0.215 543 P C 1.541 178.843 177.300 0.003 0.000 1.157 543 P CA 1.721 64.843 63.100 0.036 0.000 0.874 543 P CB -0.172 31.605 31.700 0.128 0.000 0.790 544 E N -0.096 120.099 120.200 -0.009 0.000 2.152 544 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 544 E C 1.884 178.471 176.600 -0.021 0.000 0.983 544 E CA 0.842 57.231 56.400 -0.018 0.000 0.818 544 E CB -0.757 28.928 29.700 -0.026 0.000 0.758 544 E HN 0.300 nan 8.360 nan 0.000 0.467 545 Q N 0.610 120.393 119.800 -0.029 0.000 2.119 545 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 545 Q C 2.345 178.326 176.000 -0.032 0.000 0.972 545 Q CA 1.336 57.121 55.803 -0.030 0.000 0.847 545 Q CB -0.074 28.642 28.738 -0.037 0.000 0.903 545 Q HN 0.407 nan 8.270 nan 0.000 0.433 546 I N 1.068 121.616 120.570 -0.037 0.000 2.179 546 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 546 I C 2.055 178.142 176.117 -0.050 0.000 1.088 546 I CA 1.288 62.558 61.300 -0.049 0.000 1.357 546 I CB -0.286 37.684 38.000 -0.051 0.000 1.051 546 I HN 0.163 nan 8.210 nan 0.000 0.409 547 K N 0.603 120.987 120.400 -0.027 0.000 2.074 547 K HA -0.280 4.040 4.320 -0.000 0.000 0.209 547 K C 2.104 178.701 176.600 -0.004 0.000 1.048 547 K CA 1.639 57.922 56.287 -0.007 0.000 0.926 547 K CB -0.389 32.118 32.500 0.011 0.000 0.713 547 K HN 0.458 nan 8.250 nan 0.000 0.444 548 Q N 0.588 120.383 119.800 -0.009 0.000 2.050 548 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 548 Q C 2.283 178.279 176.000 -0.007 0.000 0.980 548 Q CA 1.471 57.273 55.803 -0.003 0.000 0.840 548 Q CB -0.153 28.582 28.738 -0.006 0.000 0.898 548 Q HN 0.120 nan 8.270 nan 0.000 0.424 549 V N 1.101 121.001 119.914 -0.023 0.000 2.490 549 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 549 V C 2.095 178.163 176.094 -0.043 0.000 1.061 549 V CA 1.351 63.636 62.300 -0.025 0.000 1.064 549 V CB -0.419 31.385 31.823 -0.031 0.000 0.670 549 V HN 0.357 nan 8.190 nan 0.000 0.461 550 L N -0.456 120.715 121.223 -0.087 0.000 2.265 550 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 550 L C 2.335 179.213 176.870 0.012 0.000 1.117 550 L CA 1.289 56.028 54.840 -0.169 0.000 0.782 550 L CB -0.541 41.319 42.059 -0.331 0.000 0.914 550 L HN 0.304 nan 8.230 nan 0.000 0.441 551 K N 0.114 120.540 120.400 0.043 0.000 2.442 551 K HA -0.076 4.244 4.320 -0.000 0.000 0.198 551 K C 1.705 178.339 176.600 0.058 0.000 1.042 551 K CA 0.681 57.012 56.287 0.074 0.000 0.958 551 K CB -0.048 32.482 32.500 0.049 0.000 0.766 551 K HN 0.354 nan 8.250 nan 0.000 0.474 552 L N 0.727 121.974 121.223 0.041 0.000 2.622 552 L HA -0.074 4.266 4.340 -0.000 0.000 0.233 552 L C 2.265 179.167 176.870 0.054 0.000 1.156 552 L CA 0.456 55.316 54.840 0.034 0.000 0.866 552 L CB -0.273 41.800 42.059 0.025 0.000 0.980 552 L HN 0.263 nan 8.230 nan 0.000 0.448 553 E N 0.727 120.992 120.200 0.109 0.000 2.085 553 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 553 E C 1.732 178.339 176.600 0.010 0.000 0.994 553 E CA 1.403 57.902 56.400 0.164 0.000 0.801 553 E CB 0.192 30.121 29.700 0.381 0.000 0.743 553 E HN 0.485 nan 8.360 nan 0.000 0.453 554 N N 0.798 119.496 118.700 -0.004 0.000 2.120 554 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 554 N C 1.664 177.114 175.510 -0.101 0.000 1.024 554 N CA 1.158 54.155 53.050 -0.088 0.000 0.852 554 N CB -0.302 38.154 38.487 -0.052 0.000 1.003 554 N HN 0.166 nan 8.380 nan 0.000 0.424 555 K N 0.784 121.152 120.400 -0.053 0.000 2.097 555 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 555 K C 1.986 178.551 176.600 -0.057 0.000 1.049 555 K CA 0.838 57.095 56.287 -0.051 0.000 0.933 555 K CB -0.086 32.397 32.500 -0.028 0.000 0.717 555 K HN 0.097 nan 8.250 nan 0.000 0.442 556 I N 0.928 121.473 120.570 -0.042 0.000 2.252 556 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 556 I C 2.098 178.155 176.117 -0.100 0.000 1.102 556 I CA 1.304 62.593 61.300 -0.018 0.000 1.385 556 I CB -0.141 37.902 38.000 0.073 0.000 1.064 556 I HN 0.156 nan 8.210 nan 0.000 0.414 557 K N 0.608 120.837 120.400 -0.285 0.000 2.063 557 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 557 K C 1.701 178.154 176.600 -0.245 0.000 1.048 557 K CA 1.710 57.703 56.287 -0.490 0.000 0.928 557 K CB -0.248 31.781 32.500 -0.785 0.000 0.713 557 K HN 0.266 nan 8.250 nan 0.000 0.442 558 D N 0.998 121.293 120.400 -0.175 0.000 2.123 558 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 558 D C 1.840 178.097 176.300 -0.071 0.000 0.992 558 D CA 0.832 54.766 54.000 -0.109 0.000 0.833 558 D CB -0.236 40.512 40.800 -0.087 0.000 0.954 558 D HN 0.026 nan 8.370 nan 0.000 0.455 559 L N 0.392 121.581 121.223 -0.058 0.000 2.046 559 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 559 L C 1.996 178.859 176.870 -0.012 0.000 1.077 559 L CA 1.513 56.336 54.840 -0.029 0.000 0.747 559 L CB -0.303 41.746 42.059 -0.017 0.000 0.896 559 L HN 0.035 nan 8.230 nan 0.000 0.432 560 C N -0.336 118.961 119.300 -0.006 0.000 2.481 560 C HA 0.010 4.470 4.460 -0.000 0.000 0.275 560 C C 2.303 177.302 174.990 0.016 0.000 1.419 560 C CA 0.664 59.702 59.018 0.032 0.000 1.773 560 C CB -1.789 26.015 27.740 0.107 0.000 1.862 560 C HN 0.614 nan 8.230 nan 0.000 0.530 561 N N 0.946 119.634 118.700 -0.020 0.000 2.409 561 N HA -0.053 4.687 4.740 -0.000 0.000 0.179 561 N C 1.116 176.619 175.510 -0.012 0.000 1.032 561 N CA 0.454 53.493 53.050 -0.019 0.000 0.898 561 N CB 0.087 38.547 38.487 -0.046 0.000 0.971 561 N HN 0.546 nan 8.380 nan 0.000 0.441 562 S N 0.219 115.912 115.700 -0.012 0.000 2.634 562 S HA 0.010 4.480 4.470 -0.000 0.000 0.254 562 S C 1.481 176.082 174.600 0.002 0.000 1.299 562 S CA -0.178 58.018 58.200 -0.008 0.000 0.974 562 S CB 0.881 64.075 63.200 -0.010 0.000 1.001 562 S HN 0.236 nan 8.310 nan 0.000 0.584 563 S N -0.058 115.644 115.700 0.003 0.000 2.595 563 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 563 S C 1.586 176.194 174.600 0.013 0.000 0.974 563 S CA 0.589 58.794 58.200 0.008 0.000 0.942 563 S CB -0.859 62.346 63.200 0.008 0.000 0.766 563 S HN 0.686 nan 8.310 nan 0.000 0.536 564 L N 3.685 124.915 121.223 0.012 0.000 2.089 564 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 564 L C 1.862 178.745 176.870 0.022 0.000 1.079 564 L CA 2.360 57.210 54.840 0.016 0.000 0.758 564 L CB -1.121 40.947 42.059 0.015 0.000 0.891 564 L HN 0.651 nan 8.230 nan 0.000 0.433 565 N N -1.096 117.616 118.700 0.021 0.000 2.515 565 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 565 N C 0.335 175.859 175.510 0.022 0.000 1.109 565 N CA 1.092 54.155 53.050 0.022 0.000 0.903 565 N CB -0.637 37.864 38.487 0.023 0.000 0.969 565 N HN 0.639 nan 8.380 nan 0.000 0.450 566 D N -1.783 118.631 120.400 0.023 0.000 2.593 566 D HA 0.084 4.723 4.640 -0.000 0.000 0.241 566 D C -0.308 176.010 176.300 0.030 0.000 1.257 566 D CA -0.478 53.537 54.000 0.025 0.000 0.828 566 D CB -0.004 40.809 40.800 0.021 0.000 1.049 566 D HN -0.052 nan 8.370 nan 0.000 0.490 567 Q N 0.724 120.544 119.800 0.033 0.000 2.354 567 Q HA 0.249 4.589 4.340 -0.000 0.000 0.244 567 Q C 0.781 176.813 176.000 0.053 0.000 0.969 567 Q CA 0.047 55.874 55.803 0.040 0.000 0.885 567 Q CB 1.700 30.462 28.738 0.039 0.000 1.241 567 Q HN 0.222 nan 8.270 nan 0.000 0.461 568 K N 0.023 120.459 120.400 0.060 0.000 2.314 568 K HA 0.131 4.451 4.320 -0.000 0.000 0.198 568 K C 0.119 176.792 176.600 0.123 0.000 1.045 568 K CA 0.451 56.784 56.287 0.077 0.000 0.988 568 K CB 0.580 33.114 32.500 0.057 0.000 0.783 568 K HN 0.341 nan 8.250 nan 0.000 0.484 569 S N 0.035 115.809 115.700 0.123 0.000 2.579 569 S HA 0.515 4.984 4.470 -0.000 0.000 0.272 569 S C -1.725 172.931 174.600 0.093 0.000 1.141 569 S CA -0.873 57.434 58.200 0.177 0.000 0.843 569 S CB 2.158 65.539 63.200 0.301 0.000 1.122 569 S HN 0.143 nan 8.310 nan 0.000 0.468 570 L N 2.174 123.425 121.223 0.047 0.000 2.470 570 L HA 0.669 5.009 4.340 -0.000 0.000 0.268 570 L C -2.020 174.851 176.870 0.001 0.000 0.964 570 L CA -0.717 54.136 54.840 0.022 0.000 0.839 570 L CB 1.369 43.433 42.059 0.008 0.000 1.276 570 L HN 0.617 nan 8.230 nan 0.000 0.403 571 L N 4.539 125.778 121.223 0.025 0.000 2.322 571 L HA 0.624 4.964 4.340 -0.000 0.000 0.279 571 L C -1.148 175.744 176.870 0.037 0.000 1.036 571 L CA -0.090 54.771 54.840 0.036 0.000 0.807 571 L CB 1.693 43.787 42.059 0.058 0.000 1.226 571 L HN 0.513 nan 8.230 nan 0.000 0.433 572 L N 5.178 126.439 121.223 0.064 0.000 2.356 572 L HA 0.555 4.895 4.340 -0.000 0.000 0.277 572 L C -0.971 176.007 176.870 0.179 0.000 0.996 572 L CA -0.133 54.772 54.840 0.108 0.000 0.822 572 L CB 1.714 43.876 42.059 0.172 0.000 1.256 572 L HN 0.378 nan 8.230 nan 0.000 0.413 573 L N 2.705 124.045 121.223 0.196 0.000 2.313 573 L HA 0.948 5.288 4.340 -0.000 0.000 0.283 573 L C 0.327 177.421 176.870 0.372 0.000 1.013 573 L CA -0.275 54.701 54.840 0.227 0.000 0.816 573 L CB 1.731 43.876 42.059 0.143 0.000 1.236 573 L HN 0.751 nan 8.230 nan 0.000 0.419 574 G N 2.368 111.389 108.800 0.369 0.000 2.677 574 G HA2 0.731 4.691 3.960 -0.000 0.000 0.291 574 G HA3 0.731 4.691 3.960 -0.000 0.000 0.291 574 G C -2.040 173.038 174.900 0.297 0.000 1.435 574 G CA -0.599 44.727 45.100 0.377 0.000 0.826 574 G HN 0.535 nan 8.290 nan 0.000 0.491 575 R N -0.623 120.024 120.500 0.245 0.000 2.734 575 R HA 0.615 4.955 4.340 -0.000 0.000 0.271 575 R C 0.795 177.190 176.300 0.157 0.000 1.021 575 R CA 0.629 56.778 56.100 0.082 0.000 0.893 575 R CB 1.399 31.658 30.300 -0.068 0.000 1.244 575 R HN 2.204 nan 8.270 nan 0.000 0.464 576 G N 1.470 110.247 108.800 -0.037 0.000 2.611 576 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.301 576 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.301 576 G C 0.281 175.238 174.900 0.094 0.000 1.233 576 G CA 0.802 45.928 45.100 0.043 0.000 0.993 576 G HN 0.641 nan 8.290 nan 0.000 0.553 577 Y N 1.110 121.515 120.300 0.175 0.000 2.256 577 Y HA -0.071 4.479 4.550 -0.000 0.000 0.288 577 Y C 3.197 179.128 175.900 0.051 0.000 1.155 577 Y CA 2.228 60.385 58.100 0.094 0.000 1.203 577 Y CB -0.058 38.459 38.460 0.094 0.000 0.980 577 Y HN 0.316 nan 8.280 nan 0.000 0.530 578 Q N -1.435 118.494 119.800 0.216 0.000 2.403 578 Q HA -0.020 4.320 4.340 -0.000 0.000 0.203 578 Q C 1.850 177.793 176.000 -0.094 0.000 0.932 578 Q CA 0.130 55.916 55.803 -0.028 0.000 0.945 578 Q CB -0.601 28.107 28.738 -0.050 0.000 1.045 578 Q HN 0.487 nan 8.270 nan 0.000 0.511 579 F N 1.576 121.476 119.950 -0.083 0.000 2.146 579 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 579 F C 2.001 177.712 175.800 -0.148 0.000 1.096 579 F CA 1.193 59.134 58.000 -0.098 0.000 1.275 579 F CB -0.327 38.633 39.000 -0.068 0.000 1.008 579 F HN 0.089 nan 8.300 nan 0.000 0.480 580 A N -0.441 122.249 122.820 -0.216 0.000 1.948 580 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 580 A C 2.190 179.543 177.584 -0.384 0.000 1.177 580 A CA 2.442 54.291 52.037 -0.313 0.000 0.636 580 A CB -1.471 17.468 19.000 -0.102 0.000 0.815 580 A HN 0.456 nan 8.150 nan 0.000 0.449 581 T N 0.215 114.556 114.554 -0.354 0.000 2.821 581 T HA 0.037 4.387 4.350 -0.000 0.000 0.267 581 T C 2.189 176.591 174.700 -0.496 0.000 1.046 581 T CA 1.420 63.251 62.100 -0.447 0.000 1.139 581 T CB -0.418 68.033 68.868 -0.696 0.000 0.871 581 T HN 0.606 nan 8.240 nan 0.000 0.454 582 A N 1.293 123.791 122.820 -0.536 0.000 1.898 582 A HA 0.072 4.391 4.320 -0.000 0.000 0.216 582 A C 2.308 179.724 177.584 -0.280 0.000 1.181 582 A CA 1.049 52.990 52.037 -0.161 0.000 0.620 582 A CB -0.800 18.205 19.000 0.007 0.000 0.819 582 A HN 0.459 nan 8.150 nan 0.000 0.442 583 L N -0.923 119.957 121.223 -0.572 0.000 2.093 583 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 583 L C 2.672 179.140 176.870 -0.670 0.000 1.085 583 L CA 1.666 56.121 54.840 -0.641 0.000 0.755 583 L CB -0.373 41.166 42.059 -0.867 0.000 0.904 583 L HN 0.468 nan 8.230 nan 0.000 0.435 584 E N 0.585 120.346 120.200 -0.731 0.000 2.107 584 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 584 E C 2.072 178.558 176.600 -0.191 0.000 0.982 584 E CA 1.349 57.496 56.400 -0.421 0.000 0.809 584 E CB -0.371 29.050 29.700 -0.465 0.000 0.756 584 E HN 0.291 nan 8.360 nan 0.000 0.459 585 G N 0.589 109.302 108.800 -0.145 0.000 2.446 585 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 585 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 585 G C 1.748 176.634 174.900 -0.023 0.000 1.168 585 G CA 1.438 46.529 45.100 -0.015 0.000 0.771 585 G HN 0.462 nan 8.290 nan 0.000 0.551 586 A N 0.363 123.151 122.820 -0.054 0.000 1.908 586 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 586 A C 2.379 179.945 177.584 -0.031 0.000 1.181 586 A CA 1.788 53.791 52.037 -0.057 0.000 0.627 586 A CB -0.493 18.458 19.000 -0.082 0.000 0.818 586 A HN 0.478 nan 8.150 nan 0.000 0.445 587 L N -0.510 120.712 121.223 -0.002 0.000 2.083 587 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 587 L C 2.149 179.044 176.870 0.041 0.000 1.083 587 L CA 2.043 56.918 54.840 0.058 0.000 0.752 587 L CB -0.409 41.755 42.059 0.174 0.000 0.899 587 L HN 0.168 nan 8.230 nan 0.000 0.433 588 K N -0.253 120.159 120.400 0.020 0.000 2.057 588 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 588 K C 2.185 178.803 176.600 0.031 0.000 1.050 588 K CA 1.728 58.028 56.287 0.022 0.000 0.935 588 K CB -0.408 32.095 32.500 0.005 0.000 0.715 588 K HN 0.412 nan 8.250 nan 0.000 0.439 589 I N 1.223 121.805 120.570 0.020 0.000 2.226 589 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 589 I C 2.257 178.403 176.117 0.049 0.000 1.100 589 I CA 1.355 62.668 61.300 0.022 0.000 1.374 589 I CB -0.133 37.869 38.000 0.003 0.000 1.057 589 I HN 0.136 nan 8.210 nan 0.000 0.413 590 K N 0.771 121.198 120.400 0.044 0.000 2.001 590 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 590 K C 2.018 178.707 176.600 0.148 0.000 1.048 590 K CA 1.850 58.185 56.287 0.080 0.000 0.932 590 K CB -0.261 32.264 32.500 0.042 0.000 0.715 590 K HN 0.499 nan 8.250 nan 0.000 0.437 591 E N 0.560 120.831 120.200 0.119 0.000 2.152 591 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 591 E C 1.707 178.442 176.600 0.224 0.000 0.983 591 E CA 0.941 57.430 56.400 0.148 0.000 0.818 591 E CB 0.126 29.878 29.700 0.087 0.000 0.758 591 E HN 0.134 nan 8.360 nan 0.000 0.467 592 I N 1.096 121.741 120.570 0.124 0.000 2.900 592 I HA -0.003 4.167 4.170 -0.000 0.000 0.251 592 I C 2.111 178.117 176.117 -0.185 0.000 1.102 592 I CA 0.563 61.859 61.300 -0.006 0.000 1.457 592 I CB -0.807 37.185 38.000 -0.013 0.000 1.285 592 I HN 0.037 nan 8.210 nan 0.000 0.459 593 S N 0.344 115.997 115.700 -0.078 0.000 2.522 593 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 593 S C 0.083 174.656 174.600 -0.045 0.000 0.986 593 S CA -0.146 57.982 58.200 -0.120 0.000 0.929 593 S CB -0.323 62.859 63.200 -0.030 0.000 0.769 593 S HN 0.334 nan 8.310 nan 0.000 0.529 594 Y N -0.014 120.286 120.300 -0.001 0.000 3.108 594 Y HA -0.193 4.356 4.550 -0.000 0.000 0.208 594 Y C 0.021 175.936 175.900 0.024 0.000 1.245 594 Y CA 0.143 58.249 58.100 0.011 0.000 1.171 594 Y CB -2.533 35.932 38.460 0.008 0.000 1.331 594 Y HN 0.421 nan 8.280 nan 0.000 0.534 595 M N 0.365 120.064 119.600 0.165 0.000 2.465 595 M HA 0.396 4.875 4.480 -0.000 0.000 0.316 595 M C 0.218 176.584 176.300 0.110 0.000 1.121 595 M CA -0.785 54.587 55.300 0.120 0.000 0.934 595 M CB 1.457 34.102 32.600 0.075 0.000 1.692 595 M HN 0.358 nan 8.290 nan 0.000 0.444 596 H N 2.431 121.535 119.070 0.056 0.000 2.815 596 H HA 0.295 4.851 4.556 -0.000 0.000 0.350 596 H C -1.665 173.690 175.328 0.045 0.000 1.080 596 H CA 0.797 56.872 56.048 0.045 0.000 1.433 596 H CB 0.955 30.738 29.762 0.035 0.000 1.432 596 H HN 0.704 nan 8.280 nan 0.000 0.592 597 S N 2.835 118.010 115.700 -0.873 0.000 2.550 597 S HA 0.288 4.758 4.470 -0.000 0.000 0.270 597 S C -1.526 172.738 174.600 -0.561 0.000 1.145 597 S CA -0.837 57.020 58.200 -0.570 0.000 0.852 597 S CB 1.811 64.888 63.200 -0.206 0.000 1.119 597 S HN 0.843 nan 8.310 nan 0.000 0.465 598 E N 1.538 121.582 120.200 -0.260 0.000 2.292 598 E HA 0.581 4.931 4.350 -0.000 0.000 0.272 598 E C -0.554 176.042 176.600 -0.007 0.000 0.881 598 E CA -0.840 55.514 56.400 -0.077 0.000 0.754 598 E CB 1.656 31.384 29.700 0.047 0.000 1.201 598 E HN 0.750 nan 8.360 nan 0.000 0.425 599 G N 2.124 110.922 108.800 -0.003 0.000 2.320 599 G HA2 0.475 4.435 3.960 -0.000 0.000 0.300 599 G HA3 0.475 4.435 3.960 -0.000 0.000 0.300 599 G C -0.810 174.189 174.900 0.164 0.000 1.126 599 G CA -0.310 44.800 45.100 0.016 0.000 0.896 599 G HN 0.290 nan 8.290 nan 0.000 0.436 600 V N 3.839 123.899 119.914 0.243 0.000 2.495 600 V HA 0.250 4.370 4.120 -0.000 0.000 0.298 600 V C -0.015 176.270 176.094 0.319 0.000 1.031 600 V CA -0.932 61.525 62.300 0.261 0.000 0.871 600 V CB 1.719 33.633 31.823 0.152 0.000 0.988 600 V HN 0.689 nan 8.190 nan 0.000 0.432 601 L N 5.205 126.532 121.223 0.172 0.000 2.530 601 L HA 0.407 4.747 4.340 -0.000 0.000 0.273 601 L C 0.939 177.794 176.870 -0.024 0.000 1.141 601 L CA 0.464 55.236 54.840 -0.113 0.000 0.905 601 L CB 0.285 42.072 42.059 -0.453 0.000 1.202 601 L HN 0.831 nan 8.230 nan 0.000 0.473 602 A N 4.468 127.309 122.820 0.035 0.000 2.545 602 A HA 0.445 4.765 4.320 -0.000 0.000 0.253 602 A C 1.405 178.992 177.584 0.005 0.000 1.074 602 A CA 0.422 52.491 52.037 0.053 0.000 0.760 602 A CB -0.733 18.332 19.000 0.108 0.000 1.005 602 A HN 1.711 nan 8.150 nan 0.000 0.506 603 G N 2.073 110.880 108.800 0.012 0.000 2.162 603 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 603 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 603 G C 0.743 175.628 174.900 -0.026 0.000 0.976 603 G CA 1.044 46.144 45.100 -0.000 0.000 0.655 603 G HN 0.946 nan 8.290 nan 0.000 0.533 604 E N -0.652 119.523 120.200 -0.043 0.000 2.046 604 E HA 0.204 4.553 4.350 -0.000 0.000 0.190 604 E C 1.482 178.059 176.600 -0.038 0.000 0.982 604 E CA 0.817 57.179 56.400 -0.063 0.000 0.800 604 E CB -0.068 29.575 29.700 -0.094 0.000 0.756 604 E HN 0.500 nan 8.360 nan 0.000 0.449 619 I N 2.645 123.222 120.570 0.011 0.000 2.533 619 I HA 0.497 4.667 4.170 -0.000 0.000 0.290 619 I C -0.465 175.637 176.117 -0.025 0.000 1.056 619 I CA -0.820 60.483 61.300 0.005 0.000 1.057 619 I CB 2.124 40.133 38.000 0.015 0.000 1.240 619 I HN 0.263 nan 8.210 nan 0.000 0.423 620 I N 5.056 125.594 120.570 -0.054 0.000 2.378 620 I HA 0.604 4.774 4.170 -0.000 0.000 0.291 620 I C -0.057 175.947 176.117 -0.188 0.000 0.992 620 I CA -0.389 60.821 61.300 -0.149 0.000 1.154 620 I CB 1.879 39.756 38.000 -0.205 0.000 1.315 620 I HN 0.598 nan 8.210 nan 0.000 0.448 621 A N 6.462 129.154 122.820 -0.214 0.000 2.342 621 A HA 0.762 5.082 4.320 -0.000 0.000 0.323 621 A C -1.107 176.322 177.584 -0.258 0.000 1.125 621 A CA -0.381 51.580 52.037 -0.128 0.000 0.785 621 A CB 0.609 19.600 19.000 -0.014 0.000 1.221 621 A HN 0.516 nan 8.150 nan 0.000 0.463 622 F N 1.623 121.619 119.950 0.076 0.000 2.411 622 F HA 0.511 5.038 4.527 -0.000 0.000 0.355 622 F C 0.998 176.852 175.800 0.089 0.000 1.117 622 F CA 0.412 58.462 58.000 0.083 0.000 1.139 622 F CB 1.847 40.907 39.000 0.101 0.000 1.120 622 F HN 0.636 nan 8.300 nan 0.000 0.493 623 A N 1.647 124.585 122.820 0.196 0.000 2.568 623 A HA 0.251 4.571 4.320 -0.000 0.000 0.287 623 A C 0.412 178.061 177.584 0.108 0.000 0.967 623 A CA -0.378 51.739 52.037 0.132 0.000 1.004 623 A CB -0.777 18.266 19.000 0.070 0.000 1.233 623 A HN 0.630 nan 8.150 nan 0.000 0.513 624 T N -2.149 112.492 114.554 0.145 0.000 2.856 624 T HA 0.227 4.577 4.350 -0.000 0.000 0.306 624 T C 1.089 175.830 174.700 0.068 0.000 1.062 624 T CA -0.247 61.916 62.100 0.104 0.000 1.083 624 T CB 0.834 69.777 68.868 0.125 0.000 0.984 624 T HN 0.385 nan 8.240 nan 0.000 0.542 625 R N 1.068 121.589 120.500 0.035 0.000 2.120 625 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 625 R C 2.250 178.537 176.300 -0.022 0.000 1.123 625 R CA 1.641 57.740 56.100 -0.002 0.000 0.975 625 R CB -0.382 29.916 30.300 -0.004 0.000 0.866 625 R HN 0.875 nan 8.270 nan 0.000 0.446 626 D N -0.357 120.060 120.400 0.028 0.000 2.218 626 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 626 D C 0.546 176.890 176.300 0.073 0.000 0.976 626 D CA 1.016 55.068 54.000 0.087 0.000 0.853 626 D CB 0.034 40.913 40.800 0.131 0.000 0.939 626 D HN 0.018 nan 8.370 nan 0.000 0.481 627 S N -0.362 115.360 115.700 0.037 0.000 2.977 627 S HA 0.162 4.632 4.470 -0.000 0.000 0.250 627 S C -0.066 174.541 174.600 0.012 0.000 1.005 627 S CA -0.581 57.660 58.200 0.068 0.000 1.081 627 S CB 0.396 63.795 63.200 0.332 0.000 1.018 627 S HN 0.056 nan 8.310 nan 0.000 0.539 628 L N 2.928 124.052 121.223 -0.165 0.000 2.423 628 L HA 0.508 4.848 4.340 -0.000 0.000 0.249 628 L C -0.900 175.882 176.870 -0.148 0.000 1.276 628 L CA -0.291 54.505 54.840 -0.072 0.000 1.199 628 L CB -1.354 40.676 42.059 -0.049 0.000 1.407 628 L HN 0.112 nan 8.230 nan 0.000 0.410 629 F N 3.107 123.083 119.950 0.042 0.000 2.380 629 F HA 0.325 4.852 4.527 -0.000 0.000 0.325 629 F C -0.731 175.080 175.800 0.018 0.000 1.136 629 F CA -1.523 56.491 58.000 0.023 0.000 1.171 629 F CB -0.056 38.952 39.000 0.013 0.000 1.230 629 F HN 0.281 nan 8.300 nan 0.000 0.554 630 P HA -0.215 nan 4.420 nan 0.000 0.216 630 P C 1.061 178.427 177.300 0.109 0.000 1.154 630 P CA 2.057 65.228 63.100 0.119 0.000 0.865 630 P CB 0.107 31.865 31.700 0.096 0.000 0.789 631 K N -0.846 119.627 120.400 0.122 0.000 2.211 631 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 631 K C 1.895 178.543 176.600 0.081 0.000 1.050 631 K CA 0.965 57.291 56.287 0.065 0.000 0.945 631 K CB -0.573 31.930 32.500 0.005 0.000 0.732 631 K HN 0.044 nan 8.250 nan 0.000 0.451 632 V N 1.244 121.242 119.914 0.141 0.000 2.307 632 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 632 V C 2.292 178.440 176.094 0.090 0.000 1.045 632 V CA 1.394 63.776 62.300 0.136 0.000 1.024 632 V CB -0.315 31.631 31.823 0.204 0.000 0.651 632 V HN 0.315 nan 8.190 nan 0.000 0.449 633 M N 0.083 119.732 119.600 0.082 0.000 2.108 633 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 633 M C 2.517 178.837 176.300 0.034 0.000 1.066 633 M CA 2.171 57.498 55.300 0.046 0.000 1.107 633 M CB -1.614 31.008 32.600 0.038 0.000 1.356 633 M HN 0.485 nan 8.290 nan 0.000 0.406 634 S N 0.088 115.812 115.700 0.039 0.000 2.383 634 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 634 S C 2.018 176.633 174.600 0.025 0.000 1.026 634 S CA 1.376 59.592 58.200 0.027 0.000 0.981 634 S CB -0.124 63.092 63.200 0.026 0.000 0.818 634 S HN 0.469 nan 8.310 nan 0.000 0.472 635 A N 1.382 124.222 122.820 0.033 0.000 1.902 635 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 635 A C 2.129 179.729 177.584 0.027 0.000 1.181 635 A CA 1.450 53.507 52.037 0.033 0.000 0.623 635 A CB -0.745 18.283 19.000 0.046 0.000 0.818 635 A HN 0.626 nan 8.150 nan 0.000 0.443 636 I N -0.529 120.056 120.570 0.025 0.000 2.315 636 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 636 I C 2.433 178.548 176.117 -0.003 0.000 1.117 636 I CA 1.475 62.780 61.300 0.009 0.000 1.404 636 I CB -0.393 37.606 38.000 -0.001 0.000 1.071 636 I HN 0.421 nan 8.210 nan 0.000 0.419 637 E N 0.439 120.639 120.200 0.000 0.000 2.110 637 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 637 E C 2.194 178.794 176.600 0.001 0.000 0.988 637 E CA 0.935 57.333 56.400 -0.004 0.000 0.804 637 E CB -0.065 29.635 29.700 -0.001 0.000 0.745 637 E HN 0.527 nan 8.360 nan 0.000 0.458 638 Q N 0.168 119.972 119.800 0.008 0.000 2.135 638 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 638 Q C 2.318 178.324 176.000 0.010 0.000 0.981 638 Q CA 1.360 57.169 55.803 0.010 0.000 0.856 638 Q CB 0.052 28.799 28.738 0.014 0.000 0.902 638 Q HN 0.198 nan 8.270 nan 0.000 0.425 639 V N 0.617 120.538 119.914 0.010 0.000 2.379 639 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 639 V C 2.527 178.626 176.094 0.008 0.000 1.044 639 V CA 2.057 64.364 62.300 0.012 0.000 1.036 639 V CB -1.014 30.817 31.823 0.014 0.000 0.664 639 V HN 0.566 nan 8.190 nan 0.000 0.453 640 T N -1.118 113.436 114.554 -0.001 0.000 2.995 640 T HA -0.001 4.349 4.350 -0.000 0.000 0.269 640 T C 1.842 176.544 174.700 0.002 0.000 1.091 640 T CA 1.143 63.242 62.100 -0.003 0.000 1.128 640 T CB -0.293 68.561 68.868 -0.024 0.000 0.891 640 T HN 0.426 nan 8.240 nan 0.000 0.492 641 A N 1.521 124.342 122.820 0.003 0.000 2.019 641 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 641 A C 2.328 179.917 177.584 0.008 0.000 1.164 641 A CA 1.166 53.206 52.037 0.005 0.000 0.644 641 A CB -0.538 18.465 19.000 0.005 0.000 0.805 641 A HN 0.499 nan 8.150 nan 0.000 0.449 642 R N -0.551 119.954 120.500 0.010 0.000 2.468 642 R HA 0.086 4.426 4.340 -0.000 0.000 0.280 642 R C -0.624 175.684 176.300 0.014 0.000 0.963 642 R CA 0.143 56.250 56.100 0.012 0.000 1.083 642 R CB 0.087 30.395 30.300 0.013 0.000 1.200 642 R HN 0.363 nan 8.270 nan 0.000 0.541 643 D N -0.245 120.163 120.400 0.014 0.000 2.708 643 D HA -0.164 4.476 4.640 -0.000 0.000 0.236 643 D C 0.559 176.872 176.300 0.022 0.000 1.146 643 D CA 0.960 54.971 54.000 0.019 0.000 0.662 643 D CB -0.800 40.011 40.800 0.018 0.000 1.059 643 D HN 0.633 nan 8.370 nan 0.000 0.428 644 G N -0.044 108.769 108.800 0.021 0.000 2.848 644 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.208 644 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.208 644 G C 0.824 175.741 174.900 0.028 0.000 1.152 644 G CA 0.288 45.402 45.100 0.023 0.000 0.789 644 G HN 0.451 nan 8.290 nan 0.000 0.531 645 R N -0.649 119.875 120.500 0.039 0.000 3.209 645 R HA -0.127 4.213 4.340 -0.000 0.000 0.252 645 R C -2.328 174.002 176.300 0.051 0.000 0.958 645 R CA 0.349 56.481 56.100 0.053 0.000 0.651 645 R CB -1.981 28.341 30.300 0.036 0.000 1.142 645 R HN 0.385 nan 8.270 nan 0.000 0.441 646 P HA 0.155 nan 4.420 nan 0.000 0.274 646 P C 0.050 177.376 177.300 0.044 0.000 1.246 646 P CA -0.075 63.045 63.100 0.034 0.000 0.795 646 P CB 0.756 32.467 31.700 0.017 0.000 1.006 647 I N 0.816 121.387 120.570 0.002 0.000 2.339 647 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 647 I C -0.144 175.945 176.117 -0.048 0.000 0.994 647 I CA -0.859 60.433 61.300 -0.013 0.000 1.191 647 I CB 1.653 39.628 38.000 -0.042 0.000 1.343 647 I HN -0.026 nan 8.210 nan 0.000 0.458 648 V N 7.723 127.630 119.914 -0.012 0.000 2.409 648 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 648 V C 0.100 176.165 176.094 -0.048 0.000 1.020 648 V CA -0.511 61.770 62.300 -0.032 0.000 0.848 648 V CB 1.758 33.600 31.823 0.031 0.000 0.990 648 V HN 0.483 nan 8.190 nan 0.000 0.430 649 I N 5.899 126.399 120.570 -0.117 0.000 2.312 649 I HA 0.500 4.670 4.170 -0.000 0.000 0.291 649 I C 0.225 176.360 176.117 0.029 0.000 1.031 649 I CA -0.034 61.231 61.300 -0.059 0.000 1.293 649 I CB 0.684 38.607 38.000 -0.127 0.000 1.403 649 I HN 0.842 nan 8.210 nan 0.000 0.484 650 C N 2.415 121.741 119.300 0.044 0.000 3.323 650 C HA 0.542 5.001 4.460 -0.000 0.000 0.324 650 C C -0.398 174.621 174.990 0.049 0.000 1.428 650 C CA -1.274 57.777 59.018 0.055 0.000 1.368 650 C CB 0.917 28.683 27.740 0.044 0.000 1.731 650 C HN 0.728 nan 8.230 nan 0.000 0.455 651 N N 0.552 119.278 118.700 0.043 0.000 2.525 651 N HA 0.319 5.059 4.740 -0.000 0.000 0.271 651 N C -0.613 174.912 175.510 0.024 0.000 1.194 651 N CA -0.221 52.848 53.050 0.032 0.000 0.964 651 N CB 0.448 38.949 38.487 0.025 0.000 1.126 651 N HN 0.701 nan 8.380 nan 0.000 0.452 652 E N 0.443 120.654 120.200 0.018 0.000 2.558 652 E HA 0.014 4.364 4.350 -0.000 0.000 0.255 652 E C 0.965 177.573 176.600 0.014 0.000 0.968 652 E CA 0.584 56.992 56.400 0.015 0.000 0.939 652 E CB 0.157 29.863 29.700 0.009 0.000 0.921 652 E HN 0.862 nan 8.360 nan 0.000 0.477 653 G N 3.339 112.149 108.800 0.016 0.000 2.176 653 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.253 653 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.253 653 G C -0.258 174.653 174.900 0.018 0.000 0.979 653 G CA -0.008 45.101 45.100 0.015 0.000 0.641 653 G HN 0.564 nan 8.290 nan 0.000 0.530 654 D N 1.073 121.486 120.400 0.022 0.000 2.277 654 D HA 0.607 5.247 4.640 -0.000 0.000 0.249 654 D C 0.453 176.771 176.300 0.030 0.000 1.134 654 D CA 0.736 54.748 54.000 0.021 0.000 0.863 654 D CB 1.378 42.191 40.800 0.020 0.000 1.143 654 D HN 0.619 nan 8.370 nan 0.000 0.458 655 A N 3.874 126.710 122.820 0.026 0.000 2.478 655 A HA 0.210 4.530 4.320 -0.000 0.000 0.327 655 A C 1.168 178.754 177.584 0.003 0.000 1.431 655 A CA -0.464 51.593 52.037 0.034 0.000 1.014 655 A CB -0.165 18.857 19.000 0.037 0.000 1.143 655 A HN 0.498 nan 8.150 nan 0.000 0.532 656 I N 2.004 122.568 120.570 -0.011 0.000 2.500 656 I HA 0.035 4.205 4.170 -0.000 0.000 0.252 656 I C 0.682 176.736 176.117 -0.106 0.000 1.142 656 I CA 1.331 62.606 61.300 -0.041 0.000 1.451 656 I CB -0.712 37.271 38.000 -0.029 0.000 1.093 656 I HN 0.483 nan 8.210 nan 0.000 0.430 657 I N 0.399 120.839 120.570 -0.217 0.000 2.474 657 I HA 0.171 4.340 4.170 -0.000 0.000 0.294 657 I C 0.682 176.662 176.117 -0.229 0.000 1.005 657 I CA -0.582 60.505 61.300 -0.355 0.000 1.113 657 I CB 2.026 39.542 38.000 -0.807 0.000 1.289 657 I HN -0.019 nan 8.210 nan 0.000 0.436 658 S N 3.890 119.528 115.700 -0.102 0.000 2.608 658 S HA 0.186 4.656 4.470 -0.000 0.000 0.261 658 S C 0.684 175.334 174.600 0.082 0.000 1.314 658 S CA -0.485 57.715 58.200 0.001 0.000 0.992 658 S CB 0.743 63.943 63.200 0.001 0.000 0.935 658 S HN 0.622 nan 8.310 nan 0.000 0.564 659 N N 1.160 119.923 118.700 0.105 0.000 2.521 659 N HA -0.001 4.738 4.740 -0.000 0.000 0.188 659 N C 0.339 175.901 175.510 0.086 0.000 1.146 659 N CA 0.767 53.895 53.050 0.129 0.000 0.893 659 N CB -0.335 38.199 38.487 0.078 0.000 0.975 659 N HN 0.830 nan 8.380 nan 0.000 0.451 660 D N -0.851 119.586 120.400 0.061 0.000 2.339 660 D HA 0.014 4.654 4.640 -0.000 0.000 0.217 660 D C -0.023 176.305 176.300 0.047 0.000 1.050 660 D CA 0.388 54.413 54.000 0.042 0.000 0.856 660 D CB 0.225 41.039 40.800 0.025 0.000 0.922 660 D HN -0.182 nan 8.370 nan 0.000 0.518 661 K N 0.678 121.122 120.400 0.073 0.000 2.345 661 K HA 0.376 4.696 4.320 -0.000 0.000 0.255 661 K C -0.696 176.018 176.600 0.190 0.000 0.934 661 K CA -1.052 55.285 56.287 0.083 0.000 0.801 661 K CB 2.919 35.435 32.500 0.027 0.000 1.137 661 K HN -0.109 nan 8.250 nan 0.000 0.424 662 V N 5.478 125.470 119.914 0.130 0.000 2.585 662 V HA 0.110 4.230 4.120 -0.000 0.000 0.296 662 V C 0.356 176.571 176.094 0.202 0.000 1.035 662 V CA 0.337 62.708 62.300 0.118 0.000 1.084 662 V CB -0.092 31.759 31.823 0.048 0.000 0.953 662 V HN 0.871 nan 8.190 nan 0.000 0.483 663 H N 1.548 120.614 119.070 -0.006 0.000 2.967 663 H HA 0.470 5.026 4.556 -0.000 0.000 0.318 663 H C -1.251 174.069 175.328 -0.013 0.000 1.375 663 H CA -0.889 55.153 56.048 -0.010 0.000 1.132 663 H CB 1.664 31.421 29.762 -0.009 0.000 1.848 663 H HN 0.402 nan 8.280 nan 0.000 0.524 664 T N 1.919 116.463 114.554 -0.018 0.000 2.823 664 T HA 0.478 4.828 4.350 -0.000 0.000 0.279 664 T C -0.013 174.686 174.700 -0.003 0.000 0.998 664 T CA -0.448 61.609 62.100 -0.073 0.000 0.994 664 T CB 1.355 70.203 68.868 -0.033 0.000 0.960 664 T HN 0.772 nan 8.240 nan 0.000 0.448 665 T N 1.165 115.701 114.554 -0.029 0.000 2.863 665 T HA 0.734 5.084 4.350 -0.000 0.000 0.285 665 T C -0.818 173.881 174.700 -0.001 0.000 1.009 665 T CA -0.906 61.210 62.100 0.026 0.000 0.989 665 T CB 0.588 69.486 68.868 0.050 0.000 1.004 665 T HN 0.400 nan 8.240 nan 0.000 0.455 666 L N 2.876 124.100 121.223 0.002 0.000 2.388 666 L HA 0.450 4.790 4.340 -0.000 0.000 0.267 666 L C 0.110 176.988 176.870 0.012 0.000 0.995 666 L CA -0.684 54.156 54.840 -0.000 0.000 0.864 666 L CB 1.441 43.495 42.059 -0.009 0.000 1.216 666 L HN 0.741 nan 8.230 nan 0.000 0.430 667 E N 2.612 122.821 120.200 0.015 0.000 2.283 667 E HA 0.457 4.807 4.350 -0.000 0.000 0.278 667 E C -0.620 175.993 176.600 0.021 0.000 1.027 667 E CA -0.415 55.998 56.400 0.021 0.000 0.843 667 E CB 2.289 31.999 29.700 0.017 0.000 1.062 667 E HN 0.353 nan 8.360 nan 0.000 0.401 668 V N 0.294 120.225 119.914 0.027 0.000 2.914 668 V HA 0.575 4.695 4.120 -0.000 0.000 0.314 668 V C -2.743 173.361 176.094 0.017 0.000 1.084 668 V CA -3.127 59.187 62.300 0.024 0.000 0.963 668 V CB 1.585 33.431 31.823 0.040 0.000 1.025 668 V HN 0.450 nan 8.190 nan 0.000 0.432 669 P HA 0.170 nan 4.420 nan 0.000 0.268 669 P C -0.566 176.734 177.300 -0.000 0.000 1.208 669 P CA 0.123 63.223 63.100 -0.000 0.000 0.777 669 P CB 0.393 32.087 31.700 -0.010 0.000 0.875 670 E N 1.024 121.223 120.200 -0.002 0.000 2.289 670 E HA 0.251 4.601 4.350 -0.000 0.000 0.278 670 E C -0.275 176.314 176.600 -0.017 0.000 1.032 670 E CA -0.171 56.226 56.400 -0.005 0.000 0.854 670 E CB 0.557 30.255 29.700 -0.003 0.000 1.046 670 E HN 0.306 nan 8.360 nan 0.000 0.409 671 T N 2.005 116.544 114.554 -0.026 0.000 2.762 671 T HA 0.324 4.674 4.350 -0.000 0.000 0.272 671 T C -0.570 174.101 174.700 -0.048 0.000 0.982 671 T CA -0.640 61.435 62.100 -0.041 0.000 1.013 671 T CB 1.030 69.864 68.868 -0.056 0.000 1.309 671 T HN 0.238 nan 8.240 nan 0.000 0.572 672 V N 3.580 123.459 119.914 -0.058 0.000 2.694 672 V HA 0.039 4.159 4.120 -0.000 0.000 0.306 672 V C 1.591 177.613 176.094 -0.120 0.000 1.054 672 V CA 0.593 62.853 62.300 -0.068 0.000 1.161 672 V CB 0.573 32.359 31.823 -0.062 0.000 0.916 672 V HN 1.054 nan 8.190 nan 0.000 0.490 673 D N 3.862 124.186 120.400 -0.126 0.000 2.126 673 D HA -0.260 4.379 4.640 -0.000 0.000 0.190 673 D C 1.809 177.722 176.300 -0.645 0.000 1.001 673 D CA 2.270 56.136 54.000 -0.224 0.000 0.841 673 D CB -0.892 39.895 40.800 -0.020 0.000 0.949 673 D HN 0.767 nan 8.370 nan 0.000 0.446 674 C N -0.628 118.250 119.300 -0.703 0.000 2.485 674 C HA 0.269 4.728 4.460 -0.000 0.000 0.283 674 C C 2.351 177.187 174.990 -0.258 0.000 1.478 674 C CA -0.392 58.137 59.018 -0.815 0.000 1.741 674 C CB -1.774 25.764 27.740 -0.337 0.000 1.675 674 C HN 0.349 nan 8.230 nan 0.000 0.573 675 L N -0.175 120.944 121.223 -0.174 0.000 2.664 675 L HA 0.127 4.467 4.340 -0.000 0.000 0.233 675 L C 2.693 179.499 176.870 -0.107 0.000 1.113 675 L CA 0.267 55.056 54.840 -0.086 0.000 0.896 675 L CB -0.588 41.407 42.059 -0.107 0.000 1.163 675 L HN 0.242 nan 8.230 nan 0.000 0.497 676 Q N 1.354 121.095 119.800 -0.098 0.000 2.135 676 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 676 Q C 2.127 178.133 176.000 0.010 0.000 0.981 676 Q CA 1.999 57.778 55.803 -0.041 0.000 0.856 676 Q CB -0.412 28.315 28.738 -0.018 0.000 0.902 676 Q HN 0.401 nan 8.270 nan 0.000 0.425 677 G N 0.108 108.961 108.800 0.089 0.000 2.462 677 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 677 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 677 G C 1.254 176.195 174.900 0.068 0.000 1.121 677 G CA 0.870 46.084 45.100 0.190 0.000 0.758 677 G HN 0.403 nan 8.290 nan 0.000 0.559 678 L N -0.343 120.698 121.223 -0.305 0.000 2.083 678 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 678 L C 2.780 179.574 176.870 -0.125 0.000 1.083 678 L CA 0.742 55.338 54.840 -0.406 0.000 0.752 678 L CB -0.256 41.466 42.059 -0.563 0.000 0.899 678 L HN 0.217 nan 8.230 nan 0.000 0.433 679 L N -1.192 119.987 121.223 -0.073 0.000 2.202 679 L HA -0.037 4.303 4.340 -0.000 0.000 0.205 679 L C 2.042 178.941 176.870 0.047 0.000 1.083 679 L CA 0.465 55.295 54.840 -0.016 0.000 0.790 679 L CB -0.512 41.538 42.059 -0.015 0.000 0.942 679 L HN 0.228 nan 8.230 nan 0.000 0.452 680 N N -0.010 118.745 118.700 0.091 0.000 2.309 680 N HA -0.141 4.598 4.740 -0.000 0.000 0.182 680 N C 1.711 177.358 175.510 0.228 0.000 1.018 680 N CA 0.749 53.917 53.050 0.197 0.000 0.876 680 N CB -0.241 38.391 38.487 0.241 0.000 0.972 680 N HN 0.071 nan 8.380 nan 0.000 0.434 681 V N 1.063 121.066 119.914 0.148 0.000 2.667 681 V HA -0.080 4.040 4.120 -0.000 0.000 0.252 681 V C 1.742 177.888 176.094 0.087 0.000 1.065 681 V CA 0.775 63.146 62.300 0.119 0.000 1.083 681 V CB -0.273 31.626 31.823 0.126 0.000 0.692 681 V HN 0.133 nan 8.190 nan 0.000 0.468 682 I N 1.179 121.788 120.570 0.066 0.000 2.179 682 I HA -0.094 4.075 4.170 -0.000 0.000 0.242 682 I C 0.079 176.216 176.117 0.033 0.000 1.088 682 I CA 1.589 62.899 61.300 0.017 0.000 1.357 682 I CB -2.976 35.005 38.000 -0.032 0.000 1.051 682 I HN 0.361 nan 8.210 nan 0.000 0.409 683 P HA -0.122 nan 4.420 nan 0.000 0.218 683 P C 2.170 179.521 177.300 0.084 0.000 1.148 683 P CA 1.067 64.207 63.100 0.068 0.000 0.822 683 P CB 0.003 31.738 31.700 0.058 0.000 0.784 684 L N -0.594 120.687 121.223 0.096 0.000 2.109 684 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 684 L C 2.383 179.296 176.870 0.072 0.000 1.086 684 L CA 1.862 56.756 54.840 0.090 0.000 0.760 684 L CB -1.550 40.581 42.059 0.120 0.000 0.910 684 L HN 0.105 nan 8.230 nan 0.000 0.437 685 Q N -0.423 119.409 119.800 0.054 0.000 2.061 685 Q HA -0.214 4.125 4.340 -0.000 0.000 0.204 685 Q C 2.349 178.410 176.000 0.101 0.000 0.984 685 Q CA 1.354 57.184 55.803 0.046 0.000 0.846 685 Q CB -0.137 28.608 28.738 0.011 0.000 0.902 685 Q HN 0.448 nan 8.270 nan 0.000 0.421 686 L N 0.063 121.365 121.223 0.131 0.000 2.056 686 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 686 L C 2.309 179.381 176.870 0.338 0.000 1.078 686 L CA 0.868 55.872 54.840 0.273 0.000 0.749 686 L CB -0.333 41.888 42.059 0.271 0.000 0.901 686 L HN 0.265 nan 8.230 nan 0.000 0.433 687 I N -0.312 120.387 120.570 0.215 0.000 2.179 687 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 687 I C 2.843 179.045 176.117 0.142 0.000 1.088 687 I CA 1.659 63.066 61.300 0.179 0.000 1.357 687 I CB -0.338 37.722 38.000 0.100 0.000 1.051 687 I HN 0.360 nan 8.210 nan 0.000 0.409 688 S N 0.433 116.196 115.700 0.105 0.000 2.368 688 S HA -0.289 4.181 4.470 -0.000 0.000 0.225 688 S C 2.157 176.774 174.600 0.028 0.000 1.030 688 S CA 1.178 59.411 58.200 0.056 0.000 0.999 688 S CB -0.956 62.271 63.200 0.045 0.000 0.844 688 S HN 0.523 nan 8.310 nan 0.000 0.459 689 Y N 1.045 121.301 120.300 -0.072 0.000 2.114 689 Y HA -0.053 4.497 4.550 -0.000 0.000 0.284 689 Y C 1.998 177.738 175.900 -0.266 0.000 1.143 689 Y CA 1.344 59.313 58.100 -0.218 0.000 1.135 689 Y CB -0.890 37.402 38.460 -0.281 0.000 0.980 689 Y HN 0.308 nan 8.280 nan 0.000 0.499 690 W N 0.247 121.469 121.300 -0.129 0.000 2.388 690 W HA -0.134 4.526 4.660 -0.000 0.000 0.294 690 W C 2.321 178.737 176.519 -0.171 0.000 1.212 690 W CA 1.107 58.333 57.345 -0.198 0.000 1.271 690 W CB -0.453 29.004 29.460 -0.006 0.000 1.126 690 W HN 0.071 nan 8.180 nan 0.000 0.535 691 L N -0.021 121.251 121.223 0.081 0.000 2.012 691 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 691 L C 2.677 179.496 176.870 -0.084 0.000 1.073 691 L CA 1.450 56.298 54.840 0.014 0.000 0.748 691 L CB -1.331 40.737 42.059 0.015 0.000 0.891 691 L HN 0.021 nan 8.230 nan 0.000 0.431 692 A N -0.182 122.522 122.820 -0.192 0.000 1.865 692 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 692 A C 2.327 179.742 177.584 -0.281 0.000 1.191 692 A CA 1.980 53.846 52.037 -0.286 0.000 0.623 692 A CB -0.946 17.831 19.000 -0.373 0.000 0.826 692 A HN 0.193 nan 8.150 nan 0.000 0.444 693 V N 1.248 120.935 119.914 -0.378 0.000 2.282 693 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 693 V C 2.215 178.279 176.094 -0.050 0.000 1.057 693 V CA 2.231 64.382 62.300 -0.249 0.000 1.032 693 V CB -1.047 30.561 31.823 -0.358 0.000 0.645 693 V HN 0.597 nan 8.190 nan 0.000 0.447 694 N N 0.004 118.712 118.700 0.014 0.000 2.364 694 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 694 N C 1.741 177.251 175.510 0.001 0.000 1.022 694 N CA 0.934 54.008 53.050 0.040 0.000 0.883 694 N CB -0.090 38.432 38.487 0.059 0.000 0.965 694 N HN 0.498 nan 8.380 nan 0.000 0.438 695 R N -0.120 120.357 120.500 -0.038 0.000 2.334 695 R HA 0.118 4.458 4.340 -0.000 0.000 0.220 695 R C 0.926 177.197 176.300 -0.048 0.000 0.917 695 R CA 0.205 56.281 56.100 -0.040 0.000 1.073 695 R CB 0.351 30.617 30.300 -0.056 0.000 1.056 695 R HN 0.105 nan 8.270 nan 0.000 0.506 696 G N 1.475 110.245 108.800 -0.050 0.000 2.160 696 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 696 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 696 G C 0.086 174.948 174.900 -0.064 0.000 1.008 696 G CA -0.090 44.989 45.100 -0.036 0.000 0.724 696 G HN 0.261 nan 8.290 nan 0.000 0.514 697 I N 0.856 121.340 120.570 -0.144 0.000 2.342 697 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 697 I C 0.266 176.270 176.117 -0.188 0.000 1.010 697 I CA -0.656 60.520 61.300 -0.206 0.000 1.308 697 I CB 1.236 38.976 38.000 -0.434 0.000 1.400 697 I HN 0.104 nan 8.210 nan 0.000 0.488 698 D N 6.093 126.436 120.400 -0.094 0.000 2.359 698 D HA 0.047 4.687 4.640 -0.000 0.000 0.250 698 D C 1.096 177.316 176.300 -0.133 0.000 1.264 698 D CA -0.335 53.638 54.000 -0.045 0.000 0.911 698 D CB 1.187 42.029 40.800 0.071 0.000 1.056 698 D HN 0.378 nan 8.370 nan 0.000 0.499 699 V N 0.833 120.546 119.914 -0.335 0.000 3.078 699 V HA 0.003 4.123 4.120 -0.000 0.000 0.265 699 V C 0.466 176.519 176.094 -0.067 0.000 1.122 699 V CA 0.822 62.979 62.300 -0.238 0.000 1.141 699 V CB -0.435 31.234 31.823 -0.257 0.000 0.735 699 V HN 0.294 nan 8.190 nan 0.000 0.498 700 D N 0.000 120.415 120.400 0.025 0.000 6.856 700 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 700 D CA 0.000 54.076 54.000 0.127 0.000 0.868 700 D CB 0.000 40.975 40.800 0.291 0.000 0.688 700 D HN 0.000 nan 8.370 nan 0.000 0.683