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 2put_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 XXXXXXXXLP 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 0.000 176.997 177.300 -0.504 0.000 1.155 349 P CA 0.000 62.866 63.100 -0.390 0.000 0.800 349 P CB 0.000 31.448 31.700 -0.419 0.000 0.726 350 Y N 1.155 121.342 120.300 -0.188 0.000 2.352 350 Y HA 0.391 4.941 4.550 -0.000 0.000 0.326 350 Y C 2.121 177.886 175.900 -0.226 0.000 1.166 350 Y CA -0.403 57.572 58.100 -0.210 0.000 1.182 350 Y CB 1.794 40.115 38.460 -0.232 0.000 1.216 350 Y HN -0.254 nan 8.280 nan 0.000 0.474 351 K N 0.666 121.046 120.400 -0.033 0.000 2.057 351 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 351 K C -0.432 175.867 176.600 -0.501 0.000 1.050 351 K CA 1.237 57.388 56.287 -0.227 0.000 0.935 351 K CB -0.041 32.394 32.500 -0.109 0.000 0.715 351 K HN 0.690 nan 8.250 nan 0.000 0.439 352 H N -2.730 116.313 119.070 -0.045 0.000 2.928 352 H HA 0.183 4.739 4.556 -0.000 0.000 0.371 352 H C 0.039 175.263 175.328 -0.174 0.000 1.186 352 H CA -0.804 55.205 56.048 -0.065 0.000 1.134 352 H CB 1.083 30.888 29.762 0.072 0.000 1.824 352 H HN -0.190 nan 8.280 nan 0.000 0.554 353 F N 0.276 120.275 119.950 0.082 0.000 2.161 353 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 353 F C 2.648 178.398 175.800 -0.084 0.000 1.089 353 F CA 1.501 59.494 58.000 -0.011 0.000 1.282 353 F CB -0.193 38.813 39.000 0.010 0.000 1.010 353 F HN 0.556 nan 8.300 nan 0.000 0.485 354 M N -0.116 119.542 119.600 0.097 0.000 2.080 354 M HA -0.297 4.183 4.480 -0.000 0.000 0.260 354 M C 2.412 178.541 176.300 -0.284 0.000 1.068 354 M CA 1.861 57.117 55.300 -0.074 0.000 1.109 354 M CB -0.357 32.205 32.600 -0.064 0.000 1.342 354 M HN 0.246 nan 8.290 nan 0.000 0.405 355 Q N 0.287 119.777 119.800 -0.517 0.000 2.084 355 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 355 Q C 2.025 177.783 176.000 -0.403 0.000 0.978 355 Q CA 1.997 57.452 55.803 -0.580 0.000 0.844 355 Q CB -0.123 28.240 28.738 -0.625 0.000 0.898 355 Q HN 0.542 nan 8.270 nan 0.000 0.426 356 K N 0.342 120.384 120.400 -0.596 0.000 2.032 356 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 356 K C 1.733 178.066 176.600 -0.445 0.000 1.048 356 K CA 1.891 57.579 56.287 -0.999 0.000 0.927 356 K CB 0.033 32.200 32.500 -0.555 0.000 0.712 356 K HN 0.253 nan 8.250 nan 0.000 0.441 357 E N 0.254 120.333 120.200 -0.201 0.000 2.107 357 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 357 E C 2.027 178.583 176.600 -0.073 0.000 0.982 357 E CA 1.098 57.449 56.400 -0.082 0.000 0.809 357 E CB -0.041 29.650 29.700 -0.015 0.000 0.756 357 E HN 0.334 nan 8.360 nan 0.000 0.459 358 I N 0.196 120.708 120.570 -0.095 0.000 2.163 358 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 358 I C 1.780 177.808 176.117 -0.147 0.000 1.085 358 I CA 1.275 62.511 61.300 -0.107 0.000 1.347 358 I CB -0.159 37.769 38.000 -0.120 0.000 1.044 358 I HN 0.066 nan 8.210 nan 0.000 0.408 359 F N 0.468 120.306 119.950 -0.186 0.000 2.661 359 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 359 F C 2.371 178.127 175.800 -0.073 0.000 1.137 359 F CA 0.798 58.736 58.000 -0.102 0.000 1.454 359 F CB -0.238 38.712 39.000 -0.082 0.000 1.103 359 F HN 0.099 nan 8.300 nan 0.000 0.577 360 E N 0.110 120.326 120.200 0.027 0.000 2.418 360 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 360 E C 1.762 178.377 176.600 0.025 0.000 1.026 360 E CA 0.377 56.795 56.400 0.029 0.000 0.862 360 E CB 0.034 29.737 29.700 0.005 0.000 0.799 360 E HN 0.521 nan 8.360 nan 0.000 0.518 361 Q N -0.016 119.781 119.800 -0.006 0.000 2.135 361 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 361 Q C -0.817 175.192 176.000 0.015 0.000 0.981 361 Q CA 1.509 57.309 55.803 -0.004 0.000 0.856 361 Q CB -0.636 28.083 28.738 -0.033 0.000 0.902 361 Q HN 0.374 nan 8.270 nan 0.000 0.425 362 P HA -0.162 nan 4.420 nan 0.000 0.215 362 P C 0.439 177.783 177.300 0.074 0.000 1.153 362 P CA 1.335 64.456 63.100 0.034 0.000 0.853 362 P CB 0.004 31.715 31.700 0.019 0.000 0.788 363 D N -1.041 119.397 120.400 0.064 0.000 2.123 363 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 363 D C 2.121 178.504 176.300 0.138 0.000 0.976 363 D CA 1.713 55.767 54.000 0.089 0.000 0.831 363 D CB -0.673 40.161 40.800 0.058 0.000 0.974 363 D HN 0.223 nan 8.370 nan 0.000 0.469 364 S N 0.809 116.565 115.700 0.093 0.000 2.402 364 S HA -0.013 4.457 4.470 -0.000 0.000 0.229 364 S C 2.183 176.837 174.600 0.091 0.000 1.021 364 S CA 1.014 59.266 58.200 0.085 0.000 0.974 364 S CB -0.229 63.004 63.200 0.055 0.000 0.800 364 S HN 0.222 nan 8.310 nan 0.000 0.484 365 A N 1.207 124.079 122.820 0.086 0.000 1.898 365 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 365 A C 1.951 179.601 177.584 0.110 0.000 1.181 365 A CA 1.322 53.399 52.037 0.066 0.000 0.620 365 A CB -1.049 17.975 19.000 0.039 0.000 0.819 365 A HN 0.556 nan 8.150 nan 0.000 0.442 366 F N 1.336 121.302 119.950 0.027 0.000 2.146 366 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 366 F C 2.011 177.846 175.800 0.058 0.000 1.096 366 F CA 1.916 59.946 58.000 0.051 0.000 1.275 366 F CB -0.129 38.894 39.000 0.038 0.000 1.008 366 F HN 0.200 nan 8.300 nan 0.000 0.480 367 N N -0.263 118.578 118.700 0.235 0.000 2.244 367 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 367 N C 1.794 177.321 175.510 0.028 0.000 1.016 367 N CA 1.747 54.878 53.050 0.135 0.000 0.866 367 N CB -0.869 37.705 38.487 0.145 0.000 0.980 367 N HN 0.273 nan 8.380 nan 0.000 0.430 368 T N 1.232 115.800 114.554 0.024 0.000 2.759 368 T HA -0.043 4.307 4.350 -0.000 0.000 0.269 368 T C 1.858 176.533 174.700 -0.043 0.000 1.042 368 T CA 1.070 63.171 62.100 0.001 0.000 1.140 368 T CB -0.065 68.811 68.868 0.013 0.000 0.864 368 T HN 0.265 nan 8.240 nan 0.000 0.455 369 M N 0.136 119.682 119.600 -0.090 0.000 2.514 369 M HA 0.135 4.615 4.480 -0.000 0.000 0.258 369 M C 1.082 177.255 176.300 -0.212 0.000 1.119 369 M CA 0.100 55.318 55.300 -0.137 0.000 1.111 369 M CB 0.049 32.594 32.600 -0.092 0.000 1.390 369 M HN -0.004 nan 8.290 nan 0.000 0.475 370 R N 1.484 121.846 120.500 -0.230 0.000 2.458 370 R HA 0.119 4.459 4.340 -0.000 0.000 0.303 370 R C 0.763 176.985 176.300 -0.130 0.000 1.013 370 R CA 1.162 57.120 56.100 -0.237 0.000 1.026 370 R CB 0.020 30.249 30.300 -0.119 0.000 0.948 370 R HN 0.501 nan 8.270 nan 0.000 0.417 371 G N 3.884 112.607 108.800 -0.129 0.000 2.159 371 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 371 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 371 G C 0.671 175.509 174.900 -0.103 0.000 0.977 371 G CA 0.517 45.567 45.100 -0.083 0.000 0.652 371 G HN 0.717 nan 8.290 nan 0.000 0.531 372 R N -0.957 119.450 120.500 -0.155 0.000 2.453 372 R HA 0.430 4.770 4.340 -0.000 0.000 0.233 372 R C 0.627 176.792 176.300 -0.225 0.000 0.895 372 R CA 0.254 56.264 56.100 -0.150 0.000 1.028 372 R CB 0.805 31.035 30.300 -0.117 0.000 1.255 372 R HN 0.442 nan 8.270 nan 0.000 0.571 373 I N 1.246 121.585 120.570 -0.385 0.000 2.436 373 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 373 I C -1.022 174.694 176.117 -0.667 0.000 1.010 373 I CA -0.993 59.951 61.300 -0.593 0.000 1.098 373 I CB 2.022 39.458 38.000 -0.940 0.000 1.266 373 I HN -0.142 nan 8.210 nan 0.000 0.434 374 D N 5.845 126.002 120.400 -0.406 0.000 2.380 374 D HA 0.195 4.835 4.640 -0.000 0.000 0.230 374 D C 0.370 176.541 176.300 -0.216 0.000 1.154 374 D CA -0.172 53.680 54.000 -0.247 0.000 0.859 374 D CB 0.771 41.505 40.800 -0.109 0.000 1.045 374 D HN 0.291 nan 8.370 nan 0.000 0.495 375 F N 2.105 122.048 119.950 -0.012 0.000 2.367 375 F HA 0.039 4.566 4.527 -0.000 0.000 0.298 375 F C 2.154 177.955 175.800 0.003 0.000 1.094 375 F CA 0.445 58.441 58.000 -0.008 0.000 1.409 375 F CB 0.046 39.041 39.000 -0.007 0.000 1.064 375 F HN 0.423 nan 8.300 nan 0.000 0.528 376 E N 0.270 120.570 120.200 0.167 0.000 2.028 376 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 376 E C 1.392 178.030 176.600 0.063 0.000 0.984 376 E CA 1.514 57.973 56.400 0.099 0.000 0.800 376 E CB -0.372 29.372 29.700 0.075 0.000 0.758 376 E HN 0.452 nan 8.360 nan 0.000 0.448 377 N N -0.392 118.332 118.700 0.039 0.000 2.467 377 N HA 0.046 4.786 4.740 -0.000 0.000 0.184 377 N C -0.515 175.008 175.510 0.023 0.000 1.106 377 N CA 0.075 53.139 53.050 0.023 0.000 0.892 377 N CB 0.262 38.753 38.487 0.008 0.000 0.969 377 N HN 0.058 nan 8.380 nan 0.000 0.454 378 C N 0.987 120.303 119.300 0.028 0.000 4.067 378 C HA -0.113 4.346 4.460 -0.000 0.000 0.305 378 C C -0.215 174.786 174.990 0.018 0.000 1.305 378 C CA -0.406 58.633 59.018 0.034 0.000 2.111 378 C CB -2.705 25.074 27.740 0.065 0.000 1.339 378 C HN 0.126 nan 8.230 nan 0.000 0.668 379 V N 1.233 121.128 119.914 -0.033 0.000 2.444 379 V HA 0.551 4.671 4.120 -0.000 0.000 0.294 379 V C 0.173 176.222 176.094 -0.075 0.000 1.022 379 V CA -0.490 61.793 62.300 -0.029 0.000 0.850 379 V CB 1.967 33.772 31.823 -0.030 0.000 0.992 379 V HN 0.277 nan 8.190 nan 0.000 0.426 380 V N 4.022 123.913 119.914 -0.038 0.000 2.439 380 V HA 0.501 4.620 4.120 -0.000 0.000 0.282 380 V C 0.339 176.413 176.094 -0.033 0.000 1.039 380 V CA -0.080 62.181 62.300 -0.064 0.000 0.913 380 V CB 1.708 33.504 31.823 -0.045 0.000 0.983 380 V HN 0.948 nan 8.190 nan 0.000 0.460 381 T N 6.574 121.097 114.554 -0.052 0.000 2.930 381 T HA 0.497 4.847 4.350 -0.000 0.000 0.313 381 T C -0.440 174.244 174.700 -0.026 0.000 1.019 381 T CA -0.267 61.817 62.100 -0.026 0.000 1.004 381 T CB 0.535 69.384 68.868 -0.031 0.000 0.987 381 T HN 0.367 nan 8.240 nan 0.000 0.456 382 L N 2.997 124.216 121.223 -0.007 0.000 2.272 382 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 382 L C 1.749 178.617 176.870 -0.004 0.000 1.045 382 L CA -0.604 54.225 54.840 -0.018 0.000 0.842 382 L CB 0.875 42.916 42.059 -0.031 0.000 1.224 382 L HN 0.838 nan 8.230 nan 0.000 0.430 383 G N 2.340 111.138 108.800 -0.004 0.000 2.440 383 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 383 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 383 G C 1.424 176.342 174.900 0.030 0.000 1.154 383 G CA 0.882 45.992 45.100 0.017 0.000 0.767 383 G HN 0.795 nan 8.290 nan 0.000 0.552 384 G N 0.162 108.956 108.800 -0.010 0.000 2.498 384 G HA2 0.001 3.961 3.960 -0.000 0.000 0.219 384 G HA3 0.001 3.961 3.960 -0.000 0.000 0.219 384 G C 1.486 176.372 174.900 -0.023 0.000 1.119 384 G CA 0.639 45.715 45.100 -0.041 0.000 0.766 384 G HN 0.468 nan 8.290 nan 0.000 0.552 385 L N -1.187 120.046 121.223 0.016 0.000 2.817 385 L HA 0.314 4.654 4.340 -0.000 0.000 0.248 385 L C 2.172 179.191 176.870 0.248 0.000 1.133 385 L CA -0.111 54.779 54.840 0.083 0.000 0.935 385 L CB 0.423 42.454 42.059 -0.046 0.000 1.266 385 L HN -0.020 nan 8.230 nan 0.000 0.535 386 K N 1.050 121.555 120.400 0.175 0.000 2.097 386 K HA -0.049 4.270 4.320 -0.000 0.000 0.206 386 K C 1.904 178.575 176.600 0.119 0.000 1.049 386 K CA 1.554 57.916 56.287 0.125 0.000 0.933 386 K CB -0.187 32.355 32.500 0.071 0.000 0.717 386 K HN 0.075 nan 8.250 nan 0.000 0.442 387 S N -0.686 115.080 115.700 0.111 0.000 2.555 387 S HA -0.050 4.420 4.470 -0.000 0.000 0.230 387 S C 0.851 175.364 174.600 -0.145 0.000 0.978 387 S CA 0.764 58.930 58.200 -0.057 0.000 0.934 387 S CB -0.299 62.787 63.200 -0.190 0.000 0.766 387 S HN 0.427 nan 8.310 nan 0.000 0.533 388 W N 0.596 121.908 121.300 0.021 0.000 3.058 388 W HA 0.441 5.101 4.660 -0.000 0.000 0.306 388 W C 1.426 177.980 176.519 0.058 0.000 1.188 388 W CA -0.586 56.778 57.345 0.031 0.000 1.651 388 W CB -0.351 29.124 29.460 0.026 0.000 1.051 388 W HN 0.158 nan 8.180 nan 0.000 0.592 389 L N 0.504 121.892 121.223 0.275 0.000 2.042 389 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 389 L C 2.632 179.601 176.870 0.165 0.000 1.076 389 L CA 1.991 56.969 54.840 0.231 0.000 0.749 389 L CB -1.036 41.130 42.059 0.178 0.000 0.893 389 L HN 0.021 nan 8.230 nan 0.000 0.432 390 S N -1.844 113.919 115.700 0.104 0.000 2.402 390 S HA -0.143 4.327 4.470 -0.000 0.000 0.229 390 S C 1.875 176.519 174.600 0.074 0.000 1.021 390 S CA 1.473 59.713 58.200 0.066 0.000 0.974 390 S CB -0.636 62.578 63.200 0.024 0.000 0.800 390 S HN 0.367 nan 8.310 nan 0.000 0.484 391 T N 2.674 117.283 114.554 0.092 0.000 2.851 391 T HA 0.216 4.566 4.350 -0.000 0.000 0.262 391 T C 1.746 176.535 174.700 0.149 0.000 1.043 391 T CA 1.114 63.275 62.100 0.102 0.000 1.140 391 T CB -0.459 68.470 68.868 0.103 0.000 0.872 391 T HN 0.350 nan 8.240 nan 0.000 0.446 392 I N 0.879 121.578 120.570 0.215 0.000 2.151 392 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 392 I C 2.747 178.954 176.117 0.151 0.000 1.080 392 I CA 1.341 62.774 61.300 0.220 0.000 1.339 392 I CB -0.268 37.925 38.000 0.320 0.000 1.039 392 I HN 0.057 nan 8.210 nan 0.000 0.409 393 R N 0.522 121.100 120.500 0.130 0.000 2.241 393 R HA -0.110 4.230 4.340 -0.000 0.000 0.224 393 R C 1.157 177.495 176.300 0.064 0.000 1.101 393 R CA 0.670 56.822 56.100 0.087 0.000 0.995 393 R CB -0.039 30.308 30.300 0.078 0.000 0.870 393 R HN 0.052 nan 8.270 nan 0.000 0.463 394 R N 0.398 120.938 120.500 0.066 0.000 3.559 394 R HA 0.153 4.493 4.340 -0.000 0.000 0.273 394 R C -1.310 175.023 176.300 0.054 0.000 1.423 394 R CA -0.341 55.789 56.100 0.049 0.000 1.581 394 R CB -0.278 30.047 30.300 0.042 0.000 1.338 394 R HN 0.292 nan 8.270 nan 0.000 0.667 395 C N -1.208 118.124 119.300 0.053 0.000 3.044 395 C HA 0.578 5.038 4.460 -0.000 0.000 0.315 395 C C 1.556 176.572 174.990 0.043 0.000 1.320 395 C CA -1.184 57.867 59.018 0.055 0.000 1.582 395 C CB 2.088 29.867 27.740 0.065 0.000 2.039 395 C HN 0.748 nan 8.230 nan 0.000 0.466 396 R N 0.821 121.349 120.500 0.047 0.000 2.092 396 R HA 0.090 4.430 4.340 -0.000 0.000 0.231 396 R C 0.311 176.632 176.300 0.034 0.000 1.119 396 R CA 1.629 57.751 56.100 0.038 0.000 0.970 396 R CB 0.088 30.414 30.300 0.045 0.000 0.864 396 R HN 0.904 nan 8.270 nan 0.000 0.440 397 R N -1.693 118.829 120.500 0.037 0.000 2.765 397 R HA 0.333 4.673 4.340 -0.000 0.000 0.277 397 R C -1.592 174.707 176.300 -0.001 0.000 1.028 397 R CA -0.723 55.388 56.100 0.017 0.000 0.860 397 R CB 0.384 30.697 30.300 0.022 0.000 1.270 397 R HN -0.037 nan 8.270 nan 0.000 0.484 398 I N 1.756 122.296 120.570 -0.049 0.000 2.377 398 I HA 0.478 4.648 4.170 -0.000 0.000 0.293 398 I C -0.435 175.597 176.117 -0.142 0.000 0.987 398 I CA -0.835 60.398 61.300 -0.111 0.000 1.185 398 I CB 1.518 39.394 38.000 -0.208 0.000 1.341 398 I HN 0.449 nan 8.210 nan 0.000 0.455 399 I N 6.833 127.305 120.570 -0.163 0.000 2.355 399 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 399 I C -0.400 175.507 176.117 -0.350 0.000 0.999 399 I CA -0.480 60.692 61.300 -0.213 0.000 1.163 399 I CB 1.224 39.118 38.000 -0.177 0.000 1.316 399 I HN 0.403 nan 8.210 nan 0.000 0.454 400 M N 7.201 126.602 119.600 -0.332 0.000 2.144 400 M HA 0.534 5.014 4.480 -0.000 0.000 0.356 400 M C -0.670 175.414 176.300 -0.360 0.000 1.217 400 M CA -0.019 55.065 55.300 -0.360 0.000 1.087 400 M CB 1.257 33.677 32.600 -0.301 0.000 1.609 400 M HN 0.430 nan 8.290 nan 0.000 0.467 401 I N 2.672 122.954 120.570 -0.480 0.000 2.499 401 I HA 0.865 5.035 4.170 -0.000 0.000 0.288 401 I C -0.462 175.550 176.117 -0.174 0.000 1.048 401 I CA -0.474 60.572 61.300 -0.424 0.000 1.062 401 I CB 1.922 39.451 38.000 -0.786 0.000 1.238 401 I HN 0.871 nan 8.210 nan 0.000 0.426 402 A N 4.491 127.302 122.820 -0.016 0.000 2.540 402 A HA 0.809 5.129 4.320 -0.000 0.000 0.291 402 A C -1.747 175.874 177.584 0.062 0.000 1.083 402 A CA -0.512 51.559 52.037 0.056 0.000 0.650 402 A CB 1.387 20.427 19.000 0.066 0.000 1.292 402 A HN 0.659 nan 8.150 nan 0.000 0.435 403 C N -0.189 119.135 119.300 0.040 0.000 2.561 403 C HA 0.909 5.369 4.460 -0.000 0.000 0.319 403 C C 1.341 176.316 174.990 -0.024 0.000 1.198 403 C CA 0.501 59.504 59.018 -0.025 0.000 1.665 403 C CB 0.562 28.286 27.740 -0.027 0.000 2.258 403 C HN 2.608 nan 8.230 nan 0.000 0.493 404 G N 2.468 111.205 108.800 -0.104 0.000 2.574 404 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.286 404 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.286 404 G C 0.895 175.645 174.900 -0.249 0.000 1.212 404 G CA 0.779 45.789 45.100 -0.149 0.000 0.979 404 G HN 0.763 nan 8.290 nan 0.000 0.557 405 T N 0.883 115.373 114.554 -0.108 0.000 2.833 405 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 405 T C 2.769 177.549 174.700 0.132 0.000 1.054 405 T CA 2.221 64.328 62.100 0.012 0.000 1.135 405 T CB -0.390 68.531 68.868 0.089 0.000 0.869 405 T HN 0.522 nan 8.240 nan 0.000 0.466 406 S N 0.356 116.112 115.700 0.094 0.000 2.382 406 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 406 S C 1.662 176.317 174.600 0.091 0.000 1.027 406 S CA 0.832 59.098 58.200 0.110 0.000 0.991 406 S CB -0.440 62.808 63.200 0.079 0.000 0.823 406 S HN 0.672 nan 8.310 nan 0.000 0.469 407 Y N 2.072 122.327 120.300 -0.075 0.000 2.165 407 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 407 Y C 2.053 177.957 175.900 0.007 0.000 1.155 407 Y CA 1.854 59.903 58.100 -0.086 0.000 1.164 407 Y CB -0.679 37.692 38.460 -0.149 0.000 0.978 407 Y HN 0.438 nan 8.280 nan 0.000 0.513 408 H N -1.109 117.973 119.070 0.020 0.000 2.387 408 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 408 H C 2.513 177.887 175.328 0.077 0.000 1.090 408 H CA 1.291 57.329 56.048 -0.017 0.000 1.332 408 H CB -0.117 29.686 29.762 0.069 0.000 1.386 408 H HN 0.473 nan 8.280 nan 0.000 0.516 409 S N 0.018 115.875 115.700 0.263 0.000 2.423 409 S HA -0.163 4.306 4.470 -0.000 0.000 0.231 409 S C 2.239 176.748 174.600 -0.151 0.000 1.014 409 S CA 1.054 59.244 58.200 -0.018 0.000 0.965 409 S CB -0.669 62.477 63.200 -0.090 0.000 0.785 409 S HN 0.430 nan 8.310 nan 0.000 0.495 410 C N 1.531 120.751 119.300 -0.134 0.000 2.462 410 C HA 0.144 4.604 4.460 -0.000 0.000 0.278 410 C C 2.706 177.564 174.990 -0.220 0.000 1.253 410 C CA 0.540 59.444 59.018 -0.189 0.000 1.713 410 C CB -1.615 26.000 27.740 -0.209 0.000 2.049 410 C HN 0.587 nan 8.230 nan 0.000 0.477 411 L N 1.260 122.317 121.223 -0.277 0.000 2.042 411 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 411 L C 2.853 179.642 176.870 -0.135 0.000 1.076 411 L CA 1.715 56.426 54.840 -0.215 0.000 0.749 411 L CB -0.830 41.082 42.059 -0.245 0.000 0.893 411 L HN 0.360 nan 8.230 nan 0.000 0.432 412 A N -0.344 122.376 122.820 -0.166 0.000 2.067 412 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 412 A C 2.117 179.493 177.584 -0.348 0.000 1.158 412 A CA 2.006 53.895 52.037 -0.247 0.000 0.661 412 A CB -0.589 18.165 19.000 -0.411 0.000 0.801 412 A HN 0.541 nan 8.150 nan 0.000 0.452 413 T N -4.513 109.869 114.554 -0.287 0.000 3.040 413 T HA 0.205 4.554 4.350 -0.000 0.000 0.266 413 T C 1.529 176.263 174.700 0.057 0.000 1.005 413 T CA 0.285 62.295 62.100 -0.149 0.000 0.906 413 T CB -0.022 68.767 68.868 -0.132 0.000 1.082 413 T HN 0.419 nan 8.240 nan 0.000 0.531 414 R N 1.545 122.041 120.500 -0.005 0.000 2.083 414 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 414 R C 2.508 178.847 176.300 0.066 0.000 1.137 414 R CA 1.871 57.974 56.100 0.005 0.000 0.951 414 R CB -0.637 29.628 30.300 -0.057 0.000 0.851 414 R HN 0.406 nan 8.270 nan 0.000 0.434 415 S N 0.188 115.918 115.700 0.051 0.000 2.368 415 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 415 S C 1.914 176.574 174.600 0.101 0.000 1.030 415 S CA 1.300 59.524 58.200 0.040 0.000 0.999 415 S CB -0.246 62.918 63.200 -0.061 0.000 0.844 415 S HN 0.386 nan 8.310 nan 0.000 0.459 416 I N 0.569 121.229 120.570 0.150 0.000 2.315 416 I HA 0.048 4.218 4.170 -0.000 0.000 0.248 416 I C 1.735 177.852 176.117 -0.001 0.000 1.117 416 I CA 1.143 62.494 61.300 0.084 0.000 1.404 416 I CB -0.547 37.481 38.000 0.047 0.000 1.071 416 I HN 0.315 nan 8.210 nan 0.000 0.419 417 F N 1.255 121.168 119.950 -0.061 0.000 2.134 417 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 417 F C 2.471 178.224 175.800 -0.078 0.000 1.097 417 F CA 2.000 59.936 58.000 -0.106 0.000 1.264 417 F CB -0.389 38.519 39.000 -0.154 0.000 1.001 417 F HN 0.144 nan 8.300 nan 0.000 0.479 418 E N -0.407 119.882 120.200 0.148 0.000 2.051 418 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 418 E C 2.159 178.787 176.600 0.046 0.000 0.991 418 E CA 1.371 57.814 56.400 0.072 0.000 0.799 418 E CB -0.326 29.396 29.700 0.037 0.000 0.748 418 E HN 0.489 nan 8.360 nan 0.000 0.449 419 E N 0.911 121.136 120.200 0.042 0.000 2.031 419 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 419 E C 2.126 178.741 176.600 0.025 0.000 0.994 419 E CA 0.938 57.358 56.400 0.034 0.000 0.800 419 E CB 0.018 29.749 29.700 0.051 0.000 0.752 419 E HN 0.206 nan 8.360 nan 0.000 0.447 420 L N 0.130 121.355 121.223 0.003 0.000 2.179 420 L HA -0.059 4.280 4.340 -0.000 0.000 0.208 420 L C 2.747 179.621 176.870 0.006 0.000 1.096 420 L CA 1.520 56.361 54.840 0.002 0.000 0.779 420 L CB -0.207 41.819 42.059 -0.055 0.000 0.922 420 L HN 0.339 nan 8.230 nan 0.000 0.443 421 T N -5.030 109.525 114.554 0.001 0.000 3.015 421 T HA 0.058 4.408 4.350 -0.000 0.000 0.250 421 T C 0.808 175.523 174.700 0.025 0.000 1.057 421 T CA 0.033 62.142 62.100 0.016 0.000 1.066 421 T CB 0.163 69.050 68.868 0.032 0.000 0.959 421 T HN 0.318 nan 8.240 nan 0.000 0.488 422 E N 0.663 120.879 120.200 0.027 0.000 2.883 422 E HA -0.152 4.198 4.350 -0.000 0.000 0.271 422 E C -0.610 176.003 176.600 0.022 0.000 1.049 422 E CA 0.365 56.778 56.400 0.022 0.000 0.817 422 E CB -1.804 27.905 29.700 0.016 0.000 1.407 422 E HN 0.673 nan 8.360 nan 0.000 0.434 423 I N 0.819 121.407 120.570 0.029 0.000 2.385 423 I HA 0.261 4.431 4.170 -0.000 0.000 0.294 423 I C -2.076 174.049 176.117 0.013 0.000 0.988 423 I CA -2.392 58.922 61.300 0.022 0.000 1.265 423 I CB 0.935 38.952 38.000 0.027 0.000 1.388 423 I HN -0.259 nan 8.210 nan 0.000 0.480 424 P HA 0.058 nan 4.420 nan 0.000 0.265 424 P C -1.005 176.278 177.300 -0.029 0.000 1.193 424 P CA 0.044 63.141 63.100 -0.005 0.000 0.765 424 P CB 0.545 32.246 31.700 0.001 0.000 0.823 425 V N 2.788 122.675 119.914 -0.045 0.000 2.525 425 V HA 0.459 4.578 4.120 -0.000 0.000 0.299 425 V C -0.030 176.015 176.094 -0.083 0.000 1.034 425 V CA -0.429 61.811 62.300 -0.100 0.000 0.863 425 V CB 1.798 33.541 31.823 -0.133 0.000 0.999 425 V HN 0.670 nan 8.190 nan 0.000 0.423 426 S N 3.877 119.523 115.700 -0.090 0.000 2.600 426 S HA 0.895 5.365 4.470 -0.000 0.000 0.300 426 S C -0.980 173.567 174.600 -0.090 0.000 1.087 426 S CA -0.826 57.340 58.200 -0.058 0.000 0.965 426 S CB 2.247 65.442 63.200 -0.008 0.000 1.089 426 S HN 0.421 nan 8.310 nan 0.000 0.496 427 V N 1.979 121.865 119.914 -0.046 0.000 2.483 427 V HA 0.559 4.679 4.120 -0.000 0.000 0.297 427 V C -0.748 175.408 176.094 0.103 0.000 1.027 427 V CA -0.503 61.769 62.300 -0.046 0.000 0.855 427 V CB 1.490 33.244 31.823 -0.115 0.000 0.995 427 V HN 0.931 nan 8.190 nan 0.000 0.424 428 E N 3.268 123.525 120.200 0.094 0.000 2.238 428 E HA 0.451 4.801 4.350 -0.000 0.000 0.267 428 E C -1.125 175.555 176.600 0.133 0.000 0.887 428 E CA -1.052 55.425 56.400 0.128 0.000 0.769 428 E CB 3.225 32.936 29.700 0.019 0.000 1.187 428 E HN 0.472 nan 8.360 nan 0.000 0.416 429 L N 2.226 123.429 121.223 -0.033 0.000 2.319 429 L HA 0.212 4.552 4.340 -0.000 0.000 0.280 429 L C 1.187 178.013 176.870 -0.074 0.000 1.099 429 L CA 0.396 55.077 54.840 -0.266 0.000 0.828 429 L CB 0.954 42.676 42.059 -0.562 0.000 1.150 429 L HN 0.760 nan 8.230 nan 0.000 0.442 430 A N 3.050 125.840 122.820 -0.050 0.000 1.917 430 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 430 A C 2.191 179.811 177.584 0.059 0.000 1.182 430 A CA 2.254 54.305 52.037 0.023 0.000 0.633 430 A CB -0.939 18.081 19.000 0.033 0.000 0.819 430 A HN 0.966 nan 8.150 nan 0.000 0.448 431 S N -0.256 115.438 115.700 -0.011 0.000 2.383 431 S HA -0.190 4.280 4.470 -0.000 0.000 0.227 431 S C 1.666 176.251 174.600 -0.024 0.000 1.026 431 S CA 1.579 59.766 58.200 -0.021 0.000 0.981 431 S CB -0.543 62.629 63.200 -0.046 0.000 0.818 431 S HN 0.585 nan 8.310 nan 0.000 0.472 432 D N 0.609 120.993 120.400 -0.027 0.000 2.149 432 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 432 D C 1.630 177.928 176.300 -0.004 0.000 0.972 432 D CA 0.832 54.815 54.000 -0.027 0.000 0.835 432 D CB -0.453 40.324 40.800 -0.037 0.000 0.966 432 D HN 0.384 nan 8.370 nan 0.000 0.476 433 F N 0.807 120.688 119.950 -0.115 0.000 2.095 433 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 433 F C 1.854 177.521 175.800 -0.221 0.000 1.104 433 F CA 1.436 59.355 58.000 -0.136 0.000 1.232 433 F CB -0.268 38.660 39.000 -0.121 0.000 0.987 433 F HN 0.002 nan 8.300 nan 0.000 0.475 434 L N -0.123 120.982 121.223 -0.196 0.000 2.056 434 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 434 L C 2.205 178.915 176.870 -0.266 0.000 1.078 434 L CA 1.337 55.966 54.840 -0.351 0.000 0.749 434 L CB -0.911 41.056 42.059 -0.154 0.000 0.901 434 L HN 0.069 nan 8.230 nan 0.000 0.433 435 D N 0.279 120.585 120.400 -0.156 0.000 2.133 435 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 435 D C 2.231 178.457 176.300 -0.123 0.000 0.997 435 D CA 1.269 55.202 54.000 -0.111 0.000 0.840 435 D CB -0.176 40.581 40.800 -0.072 0.000 0.947 435 D HN 0.285 nan 8.370 nan 0.000 0.452 436 R N 0.068 120.472 120.500 -0.161 0.000 2.275 436 R HA 0.107 4.447 4.340 -0.000 0.000 0.199 436 R C 0.127 176.321 176.300 -0.178 0.000 0.989 436 R CA -0.058 55.955 56.100 -0.145 0.000 1.016 436 R CB 0.274 30.493 30.300 -0.135 0.000 0.918 436 R HN -0.004 nan 8.270 nan 0.000 0.473 437 R N 0.758 121.099 120.500 -0.266 0.000 3.333 437 R HA -0.124 4.215 4.340 -0.000 0.000 0.256 437 R C -0.445 175.737 176.300 -0.197 0.000 1.010 437 R CA 0.398 56.370 56.100 -0.213 0.000 0.680 437 R CB -2.677 27.594 30.300 -0.048 0.000 1.102 437 R HN 0.088 nan 8.270 nan 0.000 0.440 438 S N 1.421 116.841 115.700 -0.467 0.000 2.546 438 S HA 0.189 4.659 4.470 -0.000 0.000 0.290 438 S C -1.832 172.691 174.600 -0.128 0.000 1.262 438 S CA -0.853 57.144 58.200 -0.338 0.000 1.083 438 S CB 0.597 63.465 63.200 -0.552 0.000 0.859 438 S HN 0.089 nan 8.310 nan 0.000 0.495 439 P HA 0.170 nan 4.420 nan 0.000 0.268 439 P C -0.877 176.350 177.300 -0.121 0.000 1.204 439 P CA -0.273 62.764 63.100 -0.106 0.000 0.768 439 P CB 0.594 32.343 31.700 0.082 0.000 0.842 440 V N 0.965 120.636 119.914 -0.405 0.000 3.007 440 V HA 0.767 4.887 4.120 -0.000 0.000 0.311 440 V C -1.295 174.437 176.094 -0.603 0.000 1.120 440 V CA -0.749 61.434 62.300 -0.195 0.000 0.980 440 V CB 1.886 33.824 31.823 0.192 0.000 1.033 440 V HN 0.276 nan 8.190 nan 0.000 0.429 441 F N 1.293 121.297 119.950 0.090 0.000 2.726 441 F HA 0.651 5.178 4.527 -0.000 0.000 0.324 441 F C 1.332 177.170 175.800 0.063 0.000 1.140 441 F CA -0.571 57.463 58.000 0.057 0.000 0.964 441 F CB 1.857 40.884 39.000 0.044 0.000 1.399 441 F HN 0.744 nan 8.300 nan 0.000 0.491 442 R N 0.198 120.862 120.500 0.274 0.000 2.152 442 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 442 R C 0.289 176.673 176.300 0.140 0.000 1.117 442 R CA 2.174 58.372 56.100 0.163 0.000 0.981 442 R CB -0.695 29.680 30.300 0.126 0.000 0.870 442 R HN 0.675 nan 8.270 nan 0.000 0.451 443 D N -0.027 120.467 120.400 0.157 0.000 2.328 443 D HA 0.013 4.653 4.640 -0.000 0.000 0.226 443 D C -0.580 175.791 176.300 0.118 0.000 1.066 443 D CA -0.060 54.007 54.000 0.112 0.000 0.861 443 D CB -0.125 40.719 40.800 0.074 0.000 0.912 443 D HN 0.123 nan 8.370 nan 0.000 0.521 444 D N 0.311 120.798 120.400 0.146 0.000 2.177 444 D HA 0.243 4.883 4.640 -0.000 0.000 0.247 444 D C -0.310 176.051 176.300 0.102 0.000 1.063 444 D CA -0.088 53.987 54.000 0.125 0.000 0.867 444 D CB 1.647 42.540 40.800 0.155 0.000 1.168 444 D HN -0.160 nan 8.370 nan 0.000 0.445 445 T N 1.885 116.482 114.554 0.071 0.000 2.743 445 T HA 0.302 4.651 4.350 -0.000 0.000 0.292 445 T C -0.179 174.528 174.700 0.011 0.000 0.972 445 T CA -0.355 61.788 62.100 0.070 0.000 0.967 445 T CB 0.199 69.115 68.868 0.079 0.000 0.926 445 T HN 0.332 nan 8.240 nan 0.000 0.459 446 C N 4.173 123.488 119.300 0.024 0.000 2.303 446 C HA 0.643 5.103 4.460 -0.000 0.000 0.326 446 C C 0.317 175.178 174.990 -0.214 0.000 1.285 446 C CA -0.930 57.988 59.018 -0.167 0.000 1.675 446 C CB 0.106 27.790 27.740 -0.094 0.000 2.289 446 C HN 0.634 nan 8.230 nan 0.000 0.512 447 V N 4.123 123.794 119.914 -0.404 0.000 2.357 447 V HA 0.429 4.549 4.120 -0.000 0.000 0.284 447 V C -0.627 175.206 176.094 -0.435 0.000 1.018 447 V CA -0.215 61.958 62.300 -0.211 0.000 0.841 447 V CB 0.707 32.481 31.823 -0.081 0.000 0.991 447 V HN 0.698 nan 8.190 nan 0.000 0.437 448 F N 3.860 123.770 119.950 -0.068 0.000 2.411 448 F HA 0.569 5.096 4.527 -0.000 0.000 0.352 448 F C 0.156 175.924 175.800 -0.053 0.000 1.123 448 F CA -0.755 57.200 58.000 -0.075 0.000 1.044 448 F CB 1.767 40.719 39.000 -0.080 0.000 1.135 448 F HN 0.182 nan 8.300 nan 0.000 0.461 449 V N 2.763 122.725 119.914 0.080 0.000 2.394 449 V HA 0.641 4.761 4.120 -0.000 0.000 0.282 449 V C -0.306 175.834 176.094 0.076 0.000 1.031 449 V CA -0.425 61.913 62.300 0.062 0.000 0.881 449 V CB 1.465 33.306 31.823 0.030 0.000 0.982 449 V HN 0.755 nan 8.190 nan 0.000 0.451 450 S N 3.106 118.846 115.700 0.067 0.000 2.592 450 S HA 0.256 4.726 4.470 -0.000 0.000 0.275 450 S C 0.279 174.910 174.600 0.052 0.000 1.169 450 S CA -0.459 57.776 58.200 0.058 0.000 0.958 450 S CB 1.981 65.213 63.200 0.053 0.000 1.095 450 S HN 0.726 nan 8.310 nan 0.000 0.471 451 Q N 2.988 122.819 119.800 0.051 0.000 1.993 451 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 451 Q C 1.975 177.995 176.000 0.033 0.000 0.984 451 Q CA 2.798 58.629 55.803 0.047 0.000 0.837 451 Q CB -0.701 28.066 28.738 0.048 0.000 0.902 451 Q HN 0.895 nan 8.270 nan 0.000 0.423 452 S N -1.100 114.614 115.700 0.023 0.000 2.402 452 S HA -0.018 4.452 4.470 -0.000 0.000 0.229 452 S C 1.575 176.180 174.600 0.008 0.000 1.021 452 S CA 1.413 59.620 58.200 0.010 0.000 0.974 452 S CB -0.615 62.587 63.200 0.003 0.000 0.800 452 S HN 0.699 nan 8.310 nan 0.000 0.484 453 G N 0.979 109.787 108.800 0.014 0.000 2.180 453 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.263 453 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.263 453 G C 0.509 175.400 174.900 -0.015 0.000 0.989 453 G CA 0.659 45.760 45.100 0.002 0.000 0.692 453 G HN 0.582 nan 8.290 nan 0.000 0.526 454 E N -0.362 119.832 120.200 -0.011 0.000 2.601 454 E HA 0.081 4.431 4.350 -0.000 0.000 0.219 454 E C 0.693 177.284 176.600 -0.016 0.000 0.964 454 E CA 0.290 56.679 56.400 -0.018 0.000 1.050 454 E CB 0.332 30.021 29.700 -0.017 0.000 1.068 454 E HN 0.408 nan 8.360 nan 0.000 0.496 455 T N 1.802 116.351 114.554 -0.008 0.000 2.871 455 T HA 0.121 4.471 4.350 -0.000 0.000 0.296 455 T C 1.419 176.115 174.700 -0.008 0.000 0.998 455 T CA 0.526 62.623 62.100 -0.005 0.000 1.162 455 T CB 1.337 70.208 68.868 0.005 0.000 0.947 455 T HN 0.122 nan 8.240 nan 0.000 0.536 456 A N 3.633 126.447 122.820 -0.010 0.000 1.877 456 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 456 A C 2.111 179.692 177.584 -0.005 0.000 1.186 456 A CA 1.362 53.392 52.037 -0.011 0.000 0.620 456 A CB -0.376 18.617 19.000 -0.011 0.000 0.822 456 A HN 0.769 nan 8.150 nan 0.000 0.443 457 D N -0.308 120.092 120.400 -0.000 0.000 2.178 457 D HA -0.053 4.587 4.640 -0.000 0.000 0.202 457 D C 2.236 178.556 176.300 0.033 0.000 0.974 457 D CA 1.387 55.394 54.000 0.011 0.000 0.841 457 D CB -0.205 40.596 40.800 0.001 0.000 0.953 457 D HN 0.381 nan 8.370 nan 0.000 0.478 458 S N 0.251 115.970 115.700 0.032 0.000 2.383 458 S HA -0.034 4.436 4.470 -0.000 0.000 0.227 458 S C 2.179 176.773 174.600 -0.009 0.000 1.026 458 S CA 0.338 58.577 58.200 0.064 0.000 0.981 458 S CB 0.033 63.273 63.200 0.067 0.000 0.818 458 S HN 0.270 nan 8.310 nan 0.000 0.472 459 I N 1.342 121.887 120.570 -0.042 0.000 2.179 459 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 459 I C 2.059 178.139 176.117 -0.060 0.000 1.088 459 I CA 1.156 62.404 61.300 -0.088 0.000 1.357 459 I CB -0.390 37.573 38.000 -0.063 0.000 1.051 459 I HN 0.232 nan 8.210 nan 0.000 0.409 460 L N 0.477 121.698 121.223 -0.005 0.000 2.083 460 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 460 L C 2.827 179.755 176.870 0.097 0.000 1.083 460 L CA 1.299 56.160 54.840 0.035 0.000 0.752 460 L CB -0.642 41.438 42.059 0.035 0.000 0.899 460 L HN 0.244 nan 8.230 nan 0.000 0.433 461 A N -0.134 122.757 122.820 0.118 0.000 1.898 461 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 461 A C 2.180 179.927 177.584 0.272 0.000 1.181 461 A CA 1.510 53.708 52.037 0.268 0.000 0.620 461 A CB -0.647 18.526 19.000 0.288 0.000 0.819 461 A HN 0.312 nan 8.150 nan 0.000 0.442 462 L N 0.062 121.211 121.223 -0.123 0.000 1.989 462 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 462 L C 2.431 179.210 176.870 -0.151 0.000 1.071 462 L CA 2.539 57.029 54.840 -0.583 0.000 0.749 462 L CB -0.934 40.592 42.059 -0.888 0.000 0.890 462 L HN 0.525 nan 8.230 nan 0.000 0.431 463 Q N -1.987 117.776 119.800 -0.062 0.000 2.124 463 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 463 Q C 2.155 178.213 176.000 0.096 0.000 0.977 463 Q CA 2.027 57.828 55.803 -0.003 0.000 0.850 463 Q CB -0.480 28.256 28.738 -0.004 0.000 0.901 463 Q HN 0.672 nan 8.270 nan 0.000 0.429 464 Y N 0.350 120.676 120.300 0.043 0.000 2.145 464 Y HA -0.313 4.237 4.550 -0.000 0.000 0.286 464 Y C 2.199 178.162 175.900 0.105 0.000 1.145 464 Y CA 1.466 59.614 58.100 0.081 0.000 1.148 464 Y CB -0.379 38.169 38.460 0.146 0.000 0.981 464 Y HN 0.128 nan 8.280 nan 0.000 0.507 465 C N 0.067 119.605 119.300 0.396 0.000 2.440 465 C HA -0.128 4.332 4.460 -0.000 0.000 0.278 465 C C 2.790 177.864 174.990 0.140 0.000 1.295 465 C CA 1.000 60.199 59.018 0.302 0.000 1.738 465 C CB -1.431 26.578 27.740 0.448 0.000 1.987 465 C HN 0.603 nan 8.230 nan 0.000 0.492 466 L N 0.500 121.778 121.223 0.092 0.000 2.056 466 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 466 L C 2.595 179.481 176.870 0.027 0.000 1.078 466 L CA 1.543 56.415 54.840 0.053 0.000 0.749 466 L CB -0.624 41.412 42.059 -0.038 0.000 0.901 466 L HN 0.404 nan 8.230 nan 0.000 0.433 467 E N -0.209 119.980 120.200 -0.018 0.000 2.265 467 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 467 E C 1.906 178.458 176.600 -0.081 0.000 0.996 467 E CA 0.753 57.120 56.400 -0.054 0.000 0.832 467 E CB 0.084 29.728 29.700 -0.095 0.000 0.756 467 E HN 0.387 nan 8.360 nan 0.000 0.491 468 R N -0.937 119.499 120.500 -0.107 0.000 2.334 468 R HA 0.105 4.445 4.340 -0.000 0.000 0.216 468 R C 0.932 177.218 176.300 -0.023 0.000 0.905 468 R CA 0.480 56.499 56.100 -0.134 0.000 1.064 468 R CB 0.816 30.943 30.300 -0.288 0.000 1.046 468 R HN 0.209 nan 8.270 nan 0.000 0.508 469 G N 0.348 109.172 108.800 0.039 0.000 2.157 469 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.248 469 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.248 469 G C 0.249 175.221 174.900 0.120 0.000 0.979 469 G CA -0.003 45.150 45.100 0.088 0.000 0.650 469 G HN 0.489 nan 8.290 nan 0.000 0.529 470 A N -0.415 122.487 122.820 0.138 0.000 2.366 470 A HA 0.699 5.019 4.320 -0.000 0.000 0.249 470 A C 0.464 178.161 177.584 0.189 0.000 1.084 470 A CA 0.226 52.359 52.037 0.160 0.000 0.794 470 A CB 0.668 19.776 19.000 0.179 0.000 1.034 470 A HN 1.533 nan 8.150 nan 0.000 0.491 471 L N 1.813 123.112 121.223 0.127 0.000 2.331 471 L HA 0.534 4.874 4.340 -0.000 0.000 0.278 471 L C 0.617 177.624 176.870 0.228 0.000 1.106 471 L CA 0.728 55.606 54.840 0.064 0.000 0.824 471 L CB 0.926 43.013 42.059 0.047 0.000 1.142 471 L HN 0.821 nan 8.230 nan 0.000 0.443 472 T N 2.490 117.306 114.554 0.438 0.000 2.856 472 T HA 0.802 5.151 4.350 -0.000 0.000 0.283 472 T C -0.726 174.066 174.700 0.153 0.000 1.008 472 T CA -0.755 61.550 62.100 0.341 0.000 0.997 472 T CB 1.544 70.578 68.868 0.276 0.000 0.992 472 T HN 0.395 nan 8.240 nan 0.000 0.454 473 V N 1.751 121.751 119.914 0.143 0.000 2.577 473 V HA 0.783 4.903 4.120 -0.000 0.000 0.303 473 V C 0.605 176.714 176.094 0.025 0.000 1.042 473 V CA -0.847 61.432 62.300 -0.033 0.000 0.872 473 V CB 1.889 33.680 31.823 -0.054 0.000 0.998 473 V HN 1.288 nan 8.190 nan 0.000 0.423 474 G N 4.418 113.160 108.800 -0.096 0.000 2.356 474 G HA2 0.680 4.640 3.960 -0.000 0.000 0.322 474 G HA3 0.680 4.640 3.960 -0.000 0.000 0.322 474 G C -0.701 174.123 174.900 -0.126 0.000 1.125 474 G CA -0.444 44.620 45.100 -0.059 0.000 0.885 474 G HN 0.499 nan 8.290 nan 0.000 0.467 475 I N 3.351 123.893 120.570 -0.047 0.000 2.460 475 I HA 0.284 4.454 4.170 -0.000 0.000 0.277 475 I C -0.467 175.651 176.117 0.001 0.000 1.057 475 I CA -0.468 60.805 61.300 -0.045 0.000 1.179 475 I CB 0.729 38.734 38.000 0.009 0.000 1.329 475 I HN 0.009 nan 8.210 nan 0.000 0.478 476 V N 5.521 125.435 119.914 -0.001 0.000 2.876 476 V HA 0.379 4.499 4.120 -0.000 0.000 0.312 476 V C 0.711 176.881 176.094 0.128 0.000 1.085 476 V CA -0.576 61.762 62.300 0.064 0.000 0.945 476 V CB 2.515 34.380 31.823 0.070 0.000 1.017 476 V HN 0.569 nan 8.190 nan 0.000 0.428 477 N N 1.208 119.964 118.700 0.095 0.000 2.349 477 N HA -0.006 4.734 4.740 -0.000 0.000 0.180 477 N C 0.803 176.335 175.510 0.038 0.000 1.024 477 N CA 0.729 53.823 53.050 0.074 0.000 0.869 477 N CB 0.250 38.765 38.487 0.046 0.000 1.022 477 N HN 0.626 nan 8.380 nan 0.000 0.433 478 S N 1.042 116.757 115.700 0.025 0.000 2.429 478 S HA 0.161 4.631 4.470 -0.000 0.000 0.292 478 S C -0.235 174.326 174.600 -0.066 0.000 1.183 478 S CA -0.449 57.736 58.200 -0.025 0.000 1.088 478 S CB 0.570 63.761 63.200 -0.015 0.000 1.018 478 S HN 0.067 nan 8.310 nan 0.000 0.511 479 V N 3.583 123.362 119.914 -0.226 0.000 2.540 479 V HA 0.265 4.385 4.120 -0.000 0.000 0.297 479 V C 1.512 177.501 176.094 -0.175 0.000 1.024 479 V CA 1.091 63.105 62.300 -0.477 0.000 1.105 479 V CB -0.017 31.489 31.823 -0.528 0.000 0.938 479 V HN 1.189 nan 8.190 nan 0.000 0.482 480 G N 3.858 112.632 108.800 -0.044 0.000 2.155 480 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 480 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 480 G C 0.373 175.270 174.900 -0.005 0.000 0.983 480 G CA 0.343 45.442 45.100 -0.003 0.000 0.676 480 G HN 1.190 nan 8.290 nan 0.000 0.528 481 S N -0.423 115.279 115.700 0.003 0.000 2.606 481 S HA 0.599 5.069 4.470 -0.000 0.000 0.257 481 S C 1.677 176.267 174.600 -0.017 0.000 1.327 481 S CA 0.554 58.749 58.200 -0.009 0.000 0.984 481 S CB 1.348 64.547 63.200 -0.003 0.000 0.941 481 S HN 0.648 nan 8.310 nan 0.000 0.576 482 S N 0.946 116.626 115.700 -0.032 0.000 2.368 482 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 482 S C 2.068 176.621 174.600 -0.079 0.000 1.044 482 S CA 1.732 59.900 58.200 -0.054 0.000 1.062 482 S CB -0.559 62.607 63.200 -0.057 0.000 0.931 482 S HN 0.639 nan 8.310 nan 0.000 0.440 483 M N 1.122 120.676 119.600 -0.078 0.000 2.175 483 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 483 M C 2.493 178.734 176.300 -0.098 0.000 1.063 483 M CA 1.072 56.303 55.300 -0.115 0.000 1.119 483 M CB -1.659 30.895 32.600 -0.078 0.000 1.377 483 M HN 0.389 nan 8.290 nan 0.000 0.415 484 S N 0.441 116.121 115.700 -0.033 0.000 2.348 484 S HA -0.106 4.364 4.470 -0.000 0.000 0.221 484 S C 2.088 176.665 174.600 -0.038 0.000 1.033 484 S CA 1.103 59.304 58.200 0.001 0.000 1.010 484 S CB 0.015 63.335 63.200 0.200 0.000 0.891 484 S HN 0.428 nan 8.310 nan 0.000 0.442 485 R N 0.348 120.829 120.500 -0.031 0.000 2.083 485 R HA -0.060 4.280 4.340 -0.000 0.000 0.237 485 R C 2.692 178.931 176.300 -0.102 0.000 1.137 485 R CA 1.923 57.993 56.100 -0.049 0.000 0.951 485 R CB -0.380 29.895 30.300 -0.042 0.000 0.851 485 R HN 0.571 nan 8.270 nan 0.000 0.434 486 Q N 0.071 119.789 119.800 -0.136 0.000 2.331 486 Q HA -0.013 4.327 4.340 -0.000 0.000 0.203 486 Q C 0.347 176.182 176.000 -0.275 0.000 0.944 486 Q CA 0.829 56.518 55.803 -0.189 0.000 0.892 486 Q CB 0.324 28.951 28.738 -0.184 0.000 0.983 486 Q HN 0.373 nan 8.270 nan 0.000 0.482 487 T N -2.095 112.303 114.554 -0.260 0.000 2.898 487 T HA 0.042 4.392 4.350 -0.000 0.000 0.301 487 T C 0.386 174.904 174.700 -0.303 0.000 1.049 487 T CA -0.315 61.620 62.100 -0.276 0.000 1.095 487 T CB 0.855 69.610 68.868 -0.188 0.000 0.976 487 T HN 0.173 nan 8.240 nan 0.000 0.539 488 H N 0.363 119.289 119.070 -0.240 0.000 2.353 488 H HA 0.146 4.702 4.556 -0.000 0.000 0.300 488 H C 1.346 176.293 175.328 -0.636 0.000 1.090 488 H CA 1.681 57.517 56.048 -0.353 0.000 1.327 488 H CB -0.017 29.496 29.762 -0.415 0.000 1.383 488 H HN 0.948 nan 8.280 nan 0.000 0.508 489 C N -2.343 116.585 119.300 -0.620 0.000 3.332 489 C HA 0.926 5.386 4.460 -0.000 0.000 0.329 489 C C 0.330 175.028 174.990 -0.485 0.000 1.434 489 C CA -0.118 58.459 59.018 -0.736 0.000 1.314 489 C CB 1.650 28.500 27.740 -1.483 0.000 1.664 489 C HN 0.577 nan 8.230 nan 0.000 0.457 490 G N -0.693 107.843 108.800 -0.440 0.000 2.340 490 G HA2 0.589 4.549 3.960 -0.000 0.000 0.299 490 G HA3 0.589 4.549 3.960 -0.000 0.000 0.299 490 G C -2.227 172.439 174.900 -0.390 0.000 1.291 490 G CA -0.014 44.841 45.100 -0.409 0.000 0.841 490 G HN 1.547 nan 8.290 nan 0.000 0.500 491 V N 0.760 120.458 119.914 -0.360 0.000 2.483 491 V HA 0.426 4.546 4.120 -0.000 0.000 0.297 491 V C -0.556 175.399 176.094 -0.232 0.000 1.027 491 V CA -0.788 61.354 62.300 -0.263 0.000 0.855 491 V CB 1.242 32.948 31.823 -0.195 0.000 0.995 491 V HN 0.744 nan 8.190 nan 0.000 0.424 492 H N 4.349 123.382 119.070 -0.062 0.000 2.767 492 H HA 0.256 4.812 4.556 -0.000 0.000 0.316 492 H C 1.420 176.732 175.328 -0.027 0.000 1.059 492 H CA -0.108 55.916 56.048 -0.039 0.000 1.461 492 H CB 1.184 30.928 29.762 -0.031 0.000 1.475 492 H HN 0.773 nan 8.280 nan 0.000 0.531 493 I N -0.530 120.105 120.570 0.107 0.000 2.928 493 I HA -0.079 4.091 4.170 -0.000 0.000 0.266 493 I C -0.057 176.092 176.117 0.054 0.000 1.234 493 I CA 0.129 61.464 61.300 0.058 0.000 1.483 493 I CB 0.039 38.068 38.000 0.048 0.000 1.097 493 I HN 0.556 nan 8.210 nan 0.000 0.455 494 N N 1.180 119.916 118.700 0.060 0.000 2.758 494 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 494 N C 0.756 176.292 175.510 0.044 0.000 1.076 494 N CA 0.942 54.018 53.050 0.043 0.000 0.696 494 N CB -1.317 37.195 38.487 0.041 0.000 0.979 494 N HN 0.734 nan 8.380 nan 0.000 0.550 495 A N -0.387 122.459 122.820 0.043 0.000 2.178 495 A HA 0.514 4.834 4.320 -0.000 0.000 0.211 495 A C 1.407 179.016 177.584 0.041 0.000 1.157 495 A CA 1.422 53.486 52.037 0.045 0.000 0.780 495 A CB -0.052 18.975 19.000 0.045 0.000 0.828 495 A HN 1.449 nan 8.150 nan 0.000 0.476 496 G N -1.141 107.678 108.800 0.032 0.000 2.746 496 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.685 496 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.685 496 G C -3.107 171.804 174.900 0.019 0.000 1.350 496 G CA -0.558 44.557 45.100 0.026 0.000 0.837 496 G HN 0.211 nan 8.290 nan 0.000 0.564 497 P HA 0.305 nan 4.420 nan 0.000 0.268 497 P C -0.318 176.987 177.300 0.007 0.000 1.205 497 P CA 0.291 63.392 63.100 0.002 0.000 0.771 497 P CB 0.756 32.453 31.700 -0.005 0.000 0.858 498 E N 2.378 122.576 120.200 -0.004 0.000 2.114 498 E HA 0.261 4.611 4.350 -0.000 0.000 0.266 498 E C 0.080 176.657 176.600 -0.040 0.000 0.896 498 E CA -0.264 56.136 56.400 -0.001 0.000 0.750 498 E CB 0.360 30.068 29.700 0.013 0.000 1.121 498 E HN 0.337 nan 8.360 nan 0.000 0.413 499 I N 2.852 123.383 120.570 -0.065 0.000 3.854 499 I HA 0.178 4.348 4.170 -0.000 0.000 0.312 499 I C 1.262 177.269 176.117 -0.184 0.000 1.273 499 I CA 0.003 61.179 61.300 -0.206 0.000 1.298 499 I CB 0.602 38.346 38.000 -0.428 0.000 1.071 499 I HN 0.489 nan 8.210 nan 0.000 0.428 500 G N 0.705 109.490 108.800 -0.026 0.000 2.614 500 G HA2 0.205 4.165 3.960 -0.000 0.000 0.239 500 G HA3 0.205 4.165 3.960 -0.000 0.000 0.239 500 G C 1.094 175.994 174.900 0.001 0.000 1.240 500 G CA 0.223 45.342 45.100 0.031 0.000 0.842 500 G HN 0.165 nan 8.290 nan 0.000 0.584 501 V N -1.474 118.450 119.914 0.017 0.000 3.541 501 V HA 0.557 4.677 4.120 -0.000 0.000 0.267 501 V C 1.105 177.213 176.094 0.023 0.000 1.213 501 V CA 0.927 63.235 62.300 0.013 0.000 1.149 501 V CB -1.051 30.787 31.823 0.024 0.000 0.822 501 V HN 0.990 nan 8.190 nan 0.000 0.462 502 A N 0.114 122.950 122.820 0.028 0.000 2.380 502 A HA 0.754 5.074 4.320 -0.000 0.000 0.315 502 A C -0.076 177.529 177.584 0.034 0.000 1.101 502 A CA -0.037 52.019 52.037 0.032 0.000 0.771 502 A CB 1.665 20.686 19.000 0.035 0.000 1.287 502 A HN 0.408 nan 8.150 nan 0.000 0.436 503 S N 0.316 116.042 115.700 0.044 0.000 2.474 503 S HA 0.446 4.916 4.470 -0.000 0.000 0.276 503 S C 0.971 175.613 174.600 0.070 0.000 1.227 503 S CA 0.391 58.631 58.200 0.066 0.000 1.050 503 S CB -0.015 63.242 63.200 0.095 0.000 0.939 503 S HN 1.198 nan 8.310 nan 0.000 0.490 504 T N 3.022 117.619 114.554 0.071 0.000 3.447 504 T HA 0.187 4.537 4.350 -0.000 0.000 0.218 504 T C 1.639 176.403 174.700 0.107 0.000 0.972 504 T CA 0.162 62.303 62.100 0.069 0.000 1.264 504 T CB -0.661 68.217 68.868 0.017 0.000 1.284 504 T HN 0.634 nan 8.240 nan 0.000 0.361 505 K N 2.176 122.616 120.400 0.066 0.000 2.209 505 K HA 0.218 4.538 4.320 -0.000 0.000 0.204 505 K C 2.447 179.099 176.600 0.086 0.000 1.048 505 K CA 1.215 57.540 56.287 0.064 0.000 0.940 505 K CB -0.621 31.902 32.500 0.038 0.000 0.729 505 K HN 0.381 nan 8.250 nan 0.000 0.451 506 A N 1.164 124.043 122.820 0.098 0.000 1.933 506 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 506 A C 2.092 179.764 177.584 0.146 0.000 1.175 506 A CA 1.334 53.434 52.037 0.104 0.000 0.628 506 A CB -0.859 18.199 19.000 0.096 0.000 0.814 506 A HN 0.572 nan 8.150 nan 0.000 0.444 507 Y N 1.858 122.196 120.300 0.064 0.000 2.145 507 Y HA -0.233 4.317 4.550 -0.000 0.000 0.286 507 Y C 2.860 178.832 175.900 0.120 0.000 1.145 507 Y CA 2.641 60.800 58.100 0.097 0.000 1.148 507 Y CB -0.672 37.848 38.460 0.100 0.000 0.981 507 Y HN 0.429 nan 8.280 nan 0.000 0.507 508 T N -3.124 111.472 114.554 0.071 0.000 2.857 508 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 508 T C 2.080 176.735 174.700 -0.075 0.000 1.048 508 T CA 1.338 63.385 62.100 -0.088 0.000 1.139 508 T CB -0.743 68.108 68.868 -0.029 0.000 0.874 508 T HN 0.265 nan 8.240 nan 0.000 0.455 509 S N 1.617 117.315 115.700 -0.004 0.000 2.368 509 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 509 S C 2.297 176.910 174.600 0.023 0.000 1.029 509 S CA 1.040 59.247 58.200 0.013 0.000 0.988 509 S CB -0.374 62.846 63.200 0.034 0.000 0.838 509 S HN 0.599 nan 8.310 nan 0.000 0.462 510 Q N -0.490 119.323 119.800 0.023 0.000 2.061 510 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 510 Q C 1.970 177.999 176.000 0.049 0.000 0.984 510 Q CA 1.709 57.531 55.803 0.031 0.000 0.846 510 Q CB -0.336 28.416 28.738 0.024 0.000 0.902 510 Q HN 0.601 nan 8.270 nan 0.000 0.421 511 Y N 1.202 121.376 120.300 -0.209 0.000 2.128 511 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 511 Y C 1.816 177.656 175.900 -0.101 0.000 1.154 511 Y CA 1.248 59.218 58.100 -0.216 0.000 1.149 511 Y CB -0.408 37.796 38.460 -0.428 0.000 0.976 511 Y HN 0.048 nan 8.280 nan 0.000 0.505 512 I N 0.037 120.694 120.570 0.144 0.000 2.208 512 I HA -0.345 3.824 4.170 -0.000 0.000 0.245 512 I C 2.660 178.823 176.117 0.077 0.000 1.097 512 I CA 1.400 62.745 61.300 0.075 0.000 1.363 512 I CB -0.749 37.250 38.000 -0.001 0.000 1.051 512 I HN 0.275 nan 8.210 nan 0.000 0.413 513 A N 0.579 123.444 122.820 0.075 0.000 1.930 513 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 513 A C 2.292 179.965 177.584 0.148 0.000 1.175 513 A CA 1.333 53.415 52.037 0.075 0.000 0.627 513 A CB -0.739 18.292 19.000 0.052 0.000 0.815 513 A HN 0.378 nan 8.150 nan 0.000 0.443 514 L N -0.728 120.605 121.223 0.183 0.000 2.056 514 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 514 L C 2.512 179.484 176.870 0.170 0.000 1.078 514 L CA 0.836 55.862 54.840 0.309 0.000 0.749 514 L CB -0.394 41.816 42.059 0.253 0.000 0.901 514 L HN 0.240 nan 8.230 nan 0.000 0.433 515 V N -0.338 119.622 119.914 0.076 0.000 2.343 515 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 515 V C 2.485 178.521 176.094 -0.096 0.000 1.051 515 V CA 1.814 64.086 62.300 -0.047 0.000 1.036 515 V CB -0.387 31.457 31.823 0.035 0.000 0.654 515 V HN 0.397 nan 8.190 nan 0.000 0.451 516 M N -1.287 118.308 119.600 -0.009 0.000 2.149 516 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 516 M C 2.216 178.551 176.300 0.057 0.000 1.064 516 M CA 1.913 57.206 55.300 -0.011 0.000 1.102 516 M CB -0.533 32.070 32.600 0.004 0.000 1.369 516 M HN 0.428 nan 8.290 nan 0.000 0.408 517 F N 1.507 121.407 119.950 -0.084 0.000 2.102 517 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 517 F C 2.444 178.110 175.800 -0.223 0.000 1.105 517 F CA 1.393 59.367 58.000 -0.042 0.000 1.239 517 F CB -0.981 38.106 39.000 0.146 0.000 0.991 517 F HN 0.067 nan 8.300 nan 0.000 0.474 518 A N 0.788 123.212 122.820 -0.661 0.000 1.908 518 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 518 A C 2.459 179.796 177.584 -0.411 0.000 1.181 518 A CA 1.833 53.250 52.037 -1.033 0.000 0.627 518 A CB -1.240 16.990 19.000 -1.282 0.000 0.818 518 A HN 0.476 nan 8.150 nan 0.000 0.445 519 L N -0.519 120.520 121.223 -0.306 0.000 2.042 519 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 519 L C 2.905 179.814 176.870 0.065 0.000 1.076 519 L CA 1.551 56.230 54.840 -0.268 0.000 0.749 519 L CB -0.503 41.343 42.059 -0.355 0.000 0.893 519 L HN 0.342 nan 8.230 nan 0.000 0.432 520 S N 0.011 115.744 115.700 0.056 0.000 2.356 520 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 520 S C 1.961 176.638 174.600 0.129 0.000 1.032 520 S CA 1.197 59.474 58.200 0.128 0.000 1.005 520 S CB -0.326 62.980 63.200 0.176 0.000 0.867 520 S HN 0.293 nan 8.310 nan 0.000 0.449 521 L N 1.555 122.835 121.223 0.096 0.000 2.187 521 L HA -0.089 4.251 4.340 -0.000 0.000 0.213 521 L C 1.884 178.785 176.870 0.051 0.000 1.100 521 L CA 1.276 56.156 54.840 0.067 0.000 0.765 521 L CB -0.444 41.598 42.059 -0.027 0.000 0.904 521 L HN 0.390 nan 8.230 nan 0.000 0.437 522 S N -1.709 114.037 115.700 0.076 0.000 2.575 522 S HA 0.041 4.511 4.470 -0.000 0.000 0.237 522 S C 1.029 175.622 174.600 -0.012 0.000 0.975 522 S CA -0.202 58.046 58.200 0.080 0.000 0.960 522 S CB -0.424 62.867 63.200 0.151 0.000 0.822 522 S HN 0.450 nan 8.310 nan 0.000 0.472 523 N N 1.386 120.086 118.700 0.000 0.000 2.571 523 N HA -0.029 4.711 4.740 -0.000 0.000 0.189 523 N C 0.525 175.945 175.510 -0.150 0.000 1.154 523 N CA 0.741 53.715 53.050 -0.127 0.000 0.907 523 N CB -0.405 38.097 38.487 0.025 0.000 0.977 523 N HN 0.435 nan 8.380 nan 0.000 0.449 524 D N -0.742 119.600 120.400 -0.097 0.000 2.369 524 D HA 0.066 4.706 4.640 -0.000 0.000 0.211 524 D C -0.617 175.633 176.300 -0.083 0.000 1.077 524 D CA -0.159 53.797 54.000 -0.074 0.000 0.842 524 D CB 0.159 40.939 40.800 -0.034 0.000 0.947 524 D HN 0.163 nan 8.370 nan 0.000 0.509 525 S N 0.046 115.675 115.700 -0.119 0.000 2.452 525 S HA 0.254 4.724 4.470 -0.000 0.000 0.284 525 S C 1.451 175.990 174.600 -0.103 0.000 1.171 525 S CA -0.652 57.494 58.200 -0.090 0.000 1.064 525 S CB 0.331 63.488 63.200 -0.070 0.000 0.967 525 S HN 0.171 nan 8.310 nan 0.000 0.484 526 I N 4.364 124.896 120.570 -0.065 0.000 2.252 526 I HA -0.150 4.019 4.170 -0.000 0.000 0.245 526 I C 2.601 178.694 176.117 -0.040 0.000 1.102 526 I CA 1.419 62.688 61.300 -0.052 0.000 1.385 526 I CB -0.434 37.547 38.000 -0.032 0.000 1.064 526 I HN 0.820 nan 8.210 nan 0.000 0.414 527 S N 0.732 116.415 115.700 -0.029 0.000 2.474 527 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 527 S C 1.821 176.417 174.600 -0.006 0.000 0.997 527 S CA 0.645 58.837 58.200 -0.013 0.000 0.949 527 S CB -0.297 62.899 63.200 -0.006 0.000 0.766 527 S HN 0.447 nan 8.310 nan 0.000 0.517 528 R N 0.364 120.853 120.500 -0.018 0.000 2.432 528 R HA 0.323 4.663 4.340 -0.000 0.000 0.260 528 R C 1.792 178.096 176.300 0.007 0.000 0.935 528 R CA -0.184 55.924 56.100 0.014 0.000 1.080 528 R CB 0.015 30.337 30.300 0.038 0.000 1.155 528 R HN 0.385 nan 8.270 nan 0.000 0.531 529 K N 0.982 121.355 120.400 -0.046 0.000 2.063 529 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 529 K C 1.896 178.523 176.600 0.044 0.000 1.048 529 K CA 1.721 57.983 56.287 -0.042 0.000 0.928 529 K CB -0.154 32.317 32.500 -0.048 0.000 0.713 529 K HN 0.260 nan 8.250 nan 0.000 0.442 530 G N 0.914 109.736 108.800 0.037 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 1.565 176.502 174.900 0.063 0.000 1.158 530 G CA 0.878 46.004 45.100 0.044 0.000 0.771 530 G HN 0.234 nan 8.290 nan 0.000 0.545 531 R N 0.123 120.668 120.500 0.074 0.000 2.073 531 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 531 R C 2.220 178.575 176.300 0.091 0.000 1.134 531 R CA 1.679 57.823 56.100 0.073 0.000 0.952 531 R CB -1.250 29.095 30.300 0.075 0.000 0.850 531 R HN 0.553 nan 8.270 nan 0.000 0.433 532 H N 0.080 119.146 119.070 -0.008 0.000 2.319 532 H HA -0.135 4.421 4.556 -0.000 0.000 0.297 532 H C 1.791 177.119 175.328 0.001 0.000 1.097 532 H CA 2.187 58.228 56.048 -0.011 0.000 1.285 532 H CB 0.183 29.936 29.762 -0.015 0.000 1.368 532 H HN 0.433 nan 8.280 nan 0.000 0.495 533 E N 0.283 120.570 120.200 0.145 0.000 2.077 533 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 533 E C 2.264 178.898 176.600 0.056 0.000 0.989 533 E CA 0.815 57.267 56.400 0.087 0.000 0.800 533 E CB -0.007 29.734 29.700 0.069 0.000 0.746 533 E HN 0.514 nan 8.360 nan 0.000 0.452 534 E N 0.803 121.028 120.200 0.042 0.000 2.051 534 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 534 E C 2.088 178.693 176.600 0.008 0.000 0.991 534 E CA 1.093 57.506 56.400 0.022 0.000 0.799 534 E CB -0.044 29.666 29.700 0.017 0.000 0.748 534 E HN 0.249 nan 8.360 nan 0.000 0.449 535 I N 0.696 121.260 120.570 -0.009 0.000 2.252 535 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 535 I C 2.452 178.566 176.117 -0.004 0.000 1.102 535 I CA 0.822 62.103 61.300 -0.033 0.000 1.385 535 I CB -0.184 37.765 38.000 -0.084 0.000 1.064 535 I HN 0.163 nan 8.210 nan 0.000 0.414 536 I N 0.504 121.083 120.570 0.015 0.000 2.226 536 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 536 I C 2.446 178.665 176.117 0.170 0.000 1.100 536 I CA 1.131 62.486 61.300 0.092 0.000 1.374 536 I CB -0.301 37.745 38.000 0.077 0.000 1.057 536 I HN 0.124 nan 8.210 nan 0.000 0.413 537 K N 0.843 121.302 120.400 0.099 0.000 2.097 537 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 537 K C 2.089 178.689 176.600 -0.001 0.000 1.050 537 K CA 1.377 57.698 56.287 0.056 0.000 0.938 537 K CB -0.997 31.523 32.500 0.033 0.000 0.718 537 K HN 0.410 nan 8.250 nan 0.000 0.442 538 G N 1.360 110.161 108.800 0.001 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 1.683 176.566 174.900 -0.029 0.000 1.171 538 G CA 0.462 45.547 45.100 -0.025 0.000 0.775 538 G HN 0.182 nan 8.290 nan 0.000 0.543 539 L N 0.001 121.233 121.223 0.016 0.000 2.127 539 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 539 L C 2.979 179.842 176.870 -0.011 0.000 1.089 539 L CA 1.488 56.355 54.840 0.045 0.000 0.757 539 L CB -0.347 41.792 42.059 0.134 0.000 0.899 539 L HN 0.333 nan 8.230 nan 0.000 0.434 540 Q N 0.299 120.004 119.800 -0.159 0.000 2.226 540 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 540 Q C 1.845 177.647 176.000 -0.329 0.000 0.975 540 Q CA 1.391 56.787 55.803 -0.679 0.000 0.866 540 Q CB 0.198 28.342 28.738 -0.989 0.000 0.915 540 Q HN 0.425 nan 8.270 nan 0.000 0.440 541 K N -0.314 119.981 120.400 -0.176 0.000 2.379 541 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 541 K C 1.683 178.241 176.600 -0.070 0.000 1.031 541 K CA -0.156 56.065 56.287 -0.109 0.000 1.037 541 K CB 0.392 32.843 32.500 -0.083 0.000 0.824 541 K HN 0.188 nan 8.250 nan 0.000 0.516 542 I N 1.766 122.298 120.570 -0.064 0.000 2.226 542 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 542 I C -0.935 175.165 176.117 -0.029 0.000 1.100 542 I CA 1.416 62.684 61.300 -0.053 0.000 1.374 542 I CB -1.718 36.241 38.000 -0.069 0.000 1.057 542 I HN 0.000 nan 8.210 nan 0.000 0.413 543 P HA -0.187 nan 4.420 nan 0.000 0.215 543 P C 1.512 178.815 177.300 0.005 0.000 1.153 543 P CA 1.525 64.646 63.100 0.035 0.000 0.853 543 P CB -0.183 31.594 31.700 0.128 0.000 0.788 544 E N 0.181 120.376 120.200 -0.008 0.000 2.150 544 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 544 E C 1.860 178.448 176.600 -0.021 0.000 0.985 544 E CA 0.930 57.319 56.400 -0.018 0.000 0.814 544 E CB -0.824 28.860 29.700 -0.026 0.000 0.752 544 E HN 0.302 nan 8.360 nan 0.000 0.466 545 Q N 0.604 120.388 119.800 -0.028 0.000 2.119 545 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 545 Q C 2.363 178.344 176.000 -0.032 0.000 0.972 545 Q CA 1.381 57.167 55.803 -0.029 0.000 0.847 545 Q CB -0.111 28.605 28.738 -0.037 0.000 0.903 545 Q HN 0.402 nan 8.270 nan 0.000 0.433 546 I N 0.919 121.467 120.570 -0.037 0.000 2.226 546 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 546 I C 2.078 178.164 176.117 -0.052 0.000 1.100 546 I CA 1.276 62.546 61.300 -0.050 0.000 1.374 546 I CB -0.224 37.746 38.000 -0.051 0.000 1.057 546 I HN 0.140 nan 8.210 nan 0.000 0.413 547 K N 0.510 120.893 120.400 -0.028 0.000 2.044 547 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 547 K C 2.150 178.748 176.600 -0.004 0.000 1.049 547 K CA 1.652 57.934 56.287 -0.007 0.000 0.927 547 K CB -0.266 32.240 32.500 0.011 0.000 0.713 547 K HN 0.429 nan 8.250 nan 0.000 0.443 548 Q N 0.317 120.112 119.800 -0.008 0.000 2.084 548 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 548 Q C 2.220 178.217 176.000 -0.006 0.000 0.978 548 Q CA 1.490 57.292 55.803 -0.002 0.000 0.844 548 Q CB -0.122 28.613 28.738 -0.005 0.000 0.898 548 Q HN 0.125 nan 8.270 nan 0.000 0.426 549 V N 1.196 121.097 119.914 -0.022 0.000 2.407 549 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 549 V C 2.138 178.208 176.094 -0.041 0.000 1.055 549 V CA 1.359 63.645 62.300 -0.024 0.000 1.049 549 V CB -0.483 31.323 31.823 -0.028 0.000 0.662 549 V HN 0.351 nan 8.190 nan 0.000 0.455 550 L N -0.363 120.807 121.223 -0.089 0.000 2.261 550 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 550 L C 2.384 179.266 176.870 0.019 0.000 1.114 550 L CA 1.381 56.121 54.840 -0.167 0.000 0.777 550 L CB -0.609 41.231 42.059 -0.365 0.000 0.910 550 L HN 0.313 nan 8.230 nan 0.000 0.440 551 K N 0.118 120.547 120.400 0.048 0.000 2.442 551 K HA -0.092 4.228 4.320 -0.000 0.000 0.198 551 K C 1.782 178.418 176.600 0.060 0.000 1.044 551 K CA 0.730 57.062 56.287 0.076 0.000 0.948 551 K CB -0.090 32.441 32.500 0.050 0.000 0.762 551 K HN 0.366 nan 8.250 nan 0.000 0.472 552 L N 0.746 121.996 121.223 0.044 0.000 2.551 552 L HA -0.105 4.235 4.340 -0.000 0.000 0.228 552 L C 2.314 179.219 176.870 0.058 0.000 1.153 552 L CA 0.580 55.444 54.840 0.039 0.000 0.851 552 L CB -0.311 41.766 42.059 0.029 0.000 0.959 552 L HN 0.274 nan 8.230 nan 0.000 0.451 553 E N 0.705 120.974 120.200 0.115 0.000 2.085 553 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 553 E C 1.748 178.349 176.600 0.002 0.000 0.994 553 E CA 1.384 57.883 56.400 0.164 0.000 0.801 553 E CB 0.187 30.118 29.700 0.385 0.000 0.743 553 E HN 0.482 nan 8.360 nan 0.000 0.453 554 N N 0.802 119.494 118.700 -0.012 0.000 2.120 554 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 554 N C 1.630 177.079 175.510 -0.101 0.000 1.024 554 N CA 1.099 54.093 53.050 -0.094 0.000 0.852 554 N CB -0.287 38.166 38.487 -0.056 0.000 1.003 554 N HN 0.165 nan 8.380 nan 0.000 0.424 555 K N 0.728 121.096 120.400 -0.053 0.000 2.103 555 K HA 0.003 4.323 4.320 -0.000 0.000 0.207 555 K C 1.953 178.519 176.600 -0.056 0.000 1.048 555 K CA 0.835 57.092 56.287 -0.049 0.000 0.930 555 K CB -0.082 32.402 32.500 -0.027 0.000 0.716 555 K HN 0.100 nan 8.250 nan 0.000 0.444 556 I N 0.830 121.375 120.570 -0.041 0.000 2.315 556 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 556 I C 2.080 178.138 176.117 -0.098 0.000 1.117 556 I CA 1.202 62.493 61.300 -0.015 0.000 1.404 556 I CB -0.076 37.971 38.000 0.078 0.000 1.071 556 I HN 0.135 nan 8.210 nan 0.000 0.419 557 K N 0.556 120.786 120.400 -0.283 0.000 2.063 557 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 557 K C 1.666 178.120 176.600 -0.243 0.000 1.048 557 K CA 1.614 57.615 56.287 -0.477 0.000 0.928 557 K CB -0.179 31.876 32.500 -0.742 0.000 0.713 557 K HN 0.267 nan 8.250 nan 0.000 0.442 558 D N 0.944 121.243 120.400 -0.168 0.000 2.097 558 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 558 D C 1.845 178.103 176.300 -0.070 0.000 0.989 558 D CA 0.780 54.716 54.000 -0.107 0.000 0.827 558 D CB -0.268 40.481 40.800 -0.085 0.000 0.966 558 D HN 0.007 nan 8.370 nan 0.000 0.456 559 L N 0.578 121.767 121.223 -0.056 0.000 2.042 559 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 559 L C 2.059 178.922 176.870 -0.011 0.000 1.076 559 L CA 1.604 56.428 54.840 -0.028 0.000 0.749 559 L CB -0.349 41.701 42.059 -0.016 0.000 0.893 559 L HN 0.057 nan 8.230 nan 0.000 0.432 560 C N -0.151 119.147 119.300 -0.003 0.000 2.481 560 C HA 0.034 4.493 4.460 -0.000 0.000 0.275 560 C C 2.331 177.330 174.990 0.015 0.000 1.419 560 C CA 0.210 59.248 59.018 0.032 0.000 1.773 560 C CB -1.521 26.284 27.740 0.109 0.000 1.862 560 C HN 0.582 nan 8.230 nan 0.000 0.530 561 N N 1.591 120.278 118.700 -0.022 0.000 2.396 561 N HA -0.039 4.701 4.740 -0.000 0.000 0.180 561 N C 1.195 176.697 175.510 -0.012 0.000 1.028 561 N CA 0.776 53.814 53.050 -0.021 0.000 0.893 561 N CB -0.252 38.207 38.487 -0.048 0.000 0.967 561 N HN 0.669 nan 8.380 nan 0.000 0.440 562 S N -0.032 115.660 115.700 -0.013 0.000 2.617 562 S HA 0.053 4.523 4.470 -0.000 0.000 0.255 562 S C 1.550 176.150 174.600 0.000 0.000 1.318 562 S CA 0.033 58.227 58.200 -0.009 0.000 0.978 562 S CB 0.653 63.846 63.200 -0.012 0.000 0.961 562 S HN 0.289 nan 8.310 nan 0.000 0.582 563 S N 0.080 115.781 115.700 0.001 0.000 2.537 563 S HA -0.096 4.373 4.470 -0.000 0.000 0.240 563 S C 1.616 176.223 174.600 0.011 0.000 0.981 563 S CA 0.735 58.939 58.200 0.007 0.000 0.948 563 S CB -0.917 62.287 63.200 0.007 0.000 0.759 563 S HN 0.729 nan 8.310 nan 0.000 0.531 564 L N 3.674 124.903 121.223 0.010 0.000 2.089 564 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 564 L C 1.913 178.794 176.870 0.020 0.000 1.079 564 L CA 2.392 57.241 54.840 0.015 0.000 0.758 564 L CB -1.141 40.926 42.059 0.013 0.000 0.891 564 L HN 0.638 nan 8.230 nan 0.000 0.433 565 N N -2.092 116.619 118.700 0.019 0.000 2.550 565 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 565 N C 0.603 176.125 175.510 0.021 0.000 1.110 565 N CA 1.278 54.340 53.050 0.020 0.000 0.912 565 N CB -0.558 37.941 38.487 0.020 0.000 0.968 565 N HN 0.442 nan 8.380 nan 0.000 0.448 566 D N -0.206 120.207 120.400 0.021 0.000 2.462 566 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 566 D C -0.139 176.179 176.300 0.030 0.000 1.173 566 D CA -0.095 53.919 54.000 0.024 0.000 0.831 566 D CB 0.275 41.087 40.800 0.020 0.000 1.001 566 D HN 0.238 nan 8.370 nan 0.000 0.499 567 Q N 0.638 120.458 119.800 0.033 0.000 2.354 567 Q HA 0.130 4.470 4.340 -0.000 0.000 0.244 567 Q C 1.378 177.409 176.000 0.052 0.000 0.969 567 Q CA 0.096 55.922 55.803 0.039 0.000 0.885 567 Q CB 1.447 30.207 28.738 0.037 0.000 1.241 567 Q HN 0.251 nan 8.270 nan 0.000 0.461 568 K N -1.094 119.342 120.400 0.059 0.000 2.323 568 K HA 0.103 4.423 4.320 -0.000 0.000 0.197 568 K C 0.619 177.290 176.600 0.118 0.000 1.043 568 K CA 0.280 56.612 56.287 0.075 0.000 0.997 568 K CB 0.452 32.987 32.500 0.058 0.000 0.807 568 K HN 0.414 nan 8.250 nan 0.000 0.497 569 S N 0.198 115.968 115.700 0.117 0.000 2.570 569 S HA 0.541 5.011 4.470 -0.000 0.000 0.270 569 S C -1.593 173.057 174.600 0.084 0.000 1.149 569 S CA -1.037 57.259 58.200 0.160 0.000 0.837 569 S CB 1.779 65.198 63.200 0.364 0.000 1.124 569 S HN 0.233 nan 8.310 nan 0.000 0.465 570 L N 2.580 123.822 121.223 0.033 0.000 2.439 570 L HA 0.629 4.969 4.340 -0.000 0.000 0.270 570 L C -1.736 175.128 176.870 -0.009 0.000 0.972 570 L CA -0.854 53.993 54.840 0.013 0.000 0.836 570 L CB 1.339 43.401 42.059 0.005 0.000 1.255 570 L HN 0.792 nan 8.230 nan 0.000 0.404 571 L N 5.249 126.482 121.223 0.018 0.000 2.322 571 L HA 0.527 4.867 4.340 -0.000 0.000 0.279 571 L C -1.054 175.837 176.870 0.036 0.000 1.036 571 L CA -0.831 54.026 54.840 0.029 0.000 0.807 571 L CB 1.804 43.896 42.059 0.055 0.000 1.226 571 L HN 0.529 nan 8.230 nan 0.000 0.433 572 L N 3.991 125.254 121.223 0.067 0.000 2.356 572 L HA 0.508 4.848 4.340 -0.000 0.000 0.277 572 L C -0.578 176.406 176.870 0.191 0.000 0.996 572 L CA -0.009 54.902 54.840 0.118 0.000 0.822 572 L CB 1.834 44.005 42.059 0.186 0.000 1.256 572 L HN 0.367 nan 8.230 nan 0.000 0.413 573 L N 2.995 124.337 121.223 0.199 0.000 2.296 573 L HA 0.942 5.282 4.340 -0.000 0.000 0.286 573 L C 0.389 177.489 176.870 0.382 0.000 1.023 573 L CA -0.307 54.673 54.840 0.233 0.000 0.812 573 L CB 1.586 43.730 42.059 0.143 0.000 1.223 573 L HN 0.738 nan 8.230 nan 0.000 0.421 574 G N 2.444 111.469 108.800 0.374 0.000 2.677 574 G HA2 0.705 4.665 3.960 -0.000 0.000 0.291 574 G HA3 0.705 4.665 3.960 -0.000 0.000 0.291 574 G C -2.037 173.037 174.900 0.289 0.000 1.435 574 G CA -0.605 44.723 45.100 0.380 0.000 0.826 574 G HN 0.512 nan 8.290 nan 0.000 0.491 575 R N -0.532 120.111 120.500 0.239 0.000 2.764 575 R HA 0.627 4.966 4.340 -0.000 0.000 0.270 575 R C 0.813 177.217 176.300 0.172 0.000 1.014 575 R CA 0.636 56.785 56.100 0.082 0.000 0.904 575 R CB 1.581 31.859 30.300 -0.037 0.000 1.236 575 R HN 2.172 nan 8.270 nan 0.000 0.466 576 G N 1.437 110.236 108.800 -0.002 0.000 2.583 576 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.292 576 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.292 576 G C 0.248 175.208 174.900 0.100 0.000 1.203 576 G CA 0.777 45.917 45.100 0.067 0.000 0.987 576 G HN 0.627 nan 8.290 nan 0.000 0.554 577 Y N 1.202 121.606 120.300 0.173 0.000 2.333 577 Y HA -0.012 4.538 4.550 -0.000 0.000 0.290 577 Y C 3.163 179.097 175.900 0.056 0.000 1.144 577 Y CA 2.106 60.264 58.100 0.096 0.000 1.228 577 Y CB 0.017 38.534 38.460 0.096 0.000 0.985 577 Y HN 0.301 nan 8.280 nan 0.000 0.542 578 Q N -1.389 118.541 119.800 0.218 0.000 2.403 578 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 578 Q C 1.773 177.727 176.000 -0.076 0.000 0.932 578 Q CA 0.123 55.915 55.803 -0.017 0.000 0.945 578 Q CB -0.549 28.174 28.738 -0.025 0.000 1.045 578 Q HN 0.488 nan 8.270 nan 0.000 0.511 579 F N 1.437 121.341 119.950 -0.077 0.000 2.146 579 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 579 F C 1.967 177.681 175.800 -0.143 0.000 1.096 579 F CA 1.126 59.069 58.000 -0.094 0.000 1.275 579 F CB -0.225 38.740 39.000 -0.058 0.000 1.008 579 F HN 0.084 nan 8.300 nan 0.000 0.480 580 A N -0.437 122.267 122.820 -0.193 0.000 1.940 580 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 580 A C 2.182 179.542 177.584 -0.373 0.000 1.176 580 A CA 2.324 54.180 52.037 -0.302 0.000 0.631 580 A CB -1.451 17.491 19.000 -0.096 0.000 0.814 580 A HN 0.439 nan 8.150 nan 0.000 0.446 581 T N 0.330 114.685 114.554 -0.332 0.000 2.788 581 T HA 0.003 4.353 4.350 -0.000 0.000 0.268 581 T C 2.176 176.568 174.700 -0.515 0.000 1.044 581 T CA 1.455 63.289 62.100 -0.443 0.000 1.139 581 T CB -0.420 68.035 68.868 -0.688 0.000 0.867 581 T HN 0.602 nan 8.240 nan 0.000 0.454 582 A N 1.398 123.894 122.820 -0.541 0.000 1.898 582 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 582 A C 2.319 179.736 177.584 -0.277 0.000 1.181 582 A CA 1.074 53.008 52.037 -0.172 0.000 0.620 582 A CB -0.831 18.173 19.000 0.006 0.000 0.819 582 A HN 0.462 nan 8.150 nan 0.000 0.442 583 L N -0.829 120.057 121.223 -0.562 0.000 2.083 583 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 583 L C 2.679 179.154 176.870 -0.657 0.000 1.083 583 L CA 1.760 56.230 54.840 -0.617 0.000 0.752 583 L CB -0.433 41.133 42.059 -0.822 0.000 0.899 583 L HN 0.504 nan 8.230 nan 0.000 0.433 584 E N 0.636 120.387 120.200 -0.749 0.000 2.107 584 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 584 E C 2.097 178.570 176.600 -0.213 0.000 0.982 584 E CA 1.371 57.478 56.400 -0.488 0.000 0.809 584 E CB -0.381 29.000 29.700 -0.532 0.000 0.756 584 E HN 0.287 nan 8.360 nan 0.000 0.459 585 G N 0.449 109.158 108.800 -0.152 0.000 2.440 585 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 585 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 585 G C 1.724 176.610 174.900 -0.024 0.000 1.154 585 G CA 1.232 46.322 45.100 -0.018 0.000 0.767 585 G HN 0.457 nan 8.290 nan 0.000 0.552 586 A N 0.259 123.045 122.820 -0.056 0.000 1.930 586 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 586 A C 2.327 179.895 177.584 -0.028 0.000 1.175 586 A CA 1.618 53.623 52.037 -0.053 0.000 0.627 586 A CB -0.386 18.568 19.000 -0.076 0.000 0.815 586 A HN 0.438 nan 8.150 nan 0.000 0.443 587 L N -0.461 120.762 121.223 -0.001 0.000 2.046 587 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 587 L C 2.075 178.970 176.870 0.042 0.000 1.077 587 L CA 2.005 56.881 54.840 0.060 0.000 0.747 587 L CB -0.498 41.665 42.059 0.174 0.000 0.896 587 L HN 0.143 nan 8.230 nan 0.000 0.432 588 K N -0.172 120.240 120.400 0.020 0.000 2.057 588 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 588 K C 2.217 178.837 176.600 0.034 0.000 1.050 588 K CA 1.722 58.023 56.287 0.023 0.000 0.935 588 K CB -0.464 32.039 32.500 0.005 0.000 0.715 588 K HN 0.405 nan 8.250 nan 0.000 0.439 589 I N 1.207 121.791 120.570 0.022 0.000 2.226 589 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 589 I C 2.274 178.423 176.117 0.053 0.000 1.100 589 I CA 1.372 62.687 61.300 0.025 0.000 1.374 589 I CB -0.148 37.856 38.000 0.006 0.000 1.057 589 I HN 0.158 nan 8.210 nan 0.000 0.413 590 K N 0.482 120.912 120.400 0.049 0.000 2.025 590 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 590 K C 1.997 178.688 176.600 0.153 0.000 1.049 590 K CA 1.363 57.702 56.287 0.086 0.000 0.933 590 K CB -0.116 32.415 32.500 0.052 0.000 0.714 590 K HN 0.373 nan 8.250 nan 0.000 0.438 591 E N 0.094 120.370 120.200 0.125 0.000 2.158 591 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 591 E C 1.873 178.616 176.600 0.238 0.000 0.982 591 E CA 0.645 57.138 56.400 0.155 0.000 0.823 591 E CB 0.243 29.999 29.700 0.092 0.000 0.766 591 E HN 0.200 nan 8.360 nan 0.000 0.468 592 I N 0.127 120.778 120.570 0.135 0.000 2.685 592 I HA -0.047 4.123 4.170 -0.000 0.000 0.251 592 I C 2.047 178.076 176.117 -0.148 0.000 1.102 592 I CA 0.867 62.178 61.300 0.019 0.000 1.442 592 I CB -0.946 37.053 38.000 -0.002 0.000 1.194 592 I HN -0.133 nan 8.210 nan 0.000 0.448 593 S N 0.006 115.672 115.700 -0.057 0.000 2.562 593 S HA -0.017 4.453 4.470 -0.000 0.000 0.221 593 S C -0.009 174.577 174.600 -0.024 0.000 0.975 593 S CA -0.212 57.922 58.200 -0.111 0.000 0.918 593 S CB -0.260 62.923 63.200 -0.029 0.000 0.772 593 S HN 0.328 nan 8.310 nan 0.000 0.531 594 Y N 0.055 120.357 120.300 0.002 0.000 3.168 594 Y HA -0.186 4.363 4.550 -0.000 0.000 0.207 594 Y C -0.008 175.908 175.900 0.027 0.000 1.280 594 Y CA 0.164 58.273 58.100 0.014 0.000 1.235 594 Y CB -2.513 35.953 38.460 0.010 0.000 1.370 594 Y HN 0.418 nan 8.280 nan 0.000 0.537 595 M N 0.399 120.101 119.600 0.170 0.000 2.395 595 M HA 0.377 4.857 4.480 -0.000 0.000 0.307 595 M C 0.127 176.495 176.300 0.114 0.000 1.091 595 M CA -0.763 54.612 55.300 0.123 0.000 0.919 595 M CB 1.511 34.157 32.600 0.077 0.000 1.662 595 M HN 0.358 nan 8.290 nan 0.000 0.440 596 H N 2.562 121.666 119.070 0.057 0.000 2.928 596 H HA 0.246 4.802 4.556 -0.000 0.000 0.338 596 H C -1.621 173.735 175.328 0.046 0.000 1.047 596 H CA 0.944 57.020 56.048 0.046 0.000 1.435 596 H CB 0.895 30.679 29.762 0.036 0.000 1.428 596 H HN 0.709 nan 8.280 nan 0.000 0.590 597 S N 3.012 118.234 115.700 -0.797 0.000 2.579 597 S HA 0.321 4.791 4.470 -0.000 0.000 0.272 597 S C -1.467 172.799 174.600 -0.556 0.000 1.141 597 S CA -0.828 57.049 58.200 -0.537 0.000 0.843 597 S CB 1.903 64.988 63.200 -0.191 0.000 1.122 597 S HN 0.844 nan 8.310 nan 0.000 0.468 598 E N 1.185 121.232 120.200 -0.256 0.000 2.308 598 E HA 0.558 4.908 4.350 -0.000 0.000 0.275 598 E C -0.617 175.981 176.600 -0.003 0.000 0.890 598 E CA -0.809 55.544 56.400 -0.078 0.000 0.754 598 E CB 1.634 31.357 29.700 0.039 0.000 1.207 598 E HN 0.754 nan 8.360 nan 0.000 0.426 599 G N 2.063 110.866 108.800 0.006 0.000 2.325 599 G HA2 0.476 4.436 3.960 -0.000 0.000 0.298 599 G HA3 0.476 4.436 3.960 -0.000 0.000 0.298 599 G C -0.763 174.251 174.900 0.190 0.000 1.134 599 G CA -0.288 44.832 45.100 0.033 0.000 0.876 599 G HN 0.278 nan 8.290 nan 0.000 0.452 600 V N 3.710 123.782 119.914 0.264 0.000 2.495 600 V HA 0.263 4.382 4.120 -0.000 0.000 0.298 600 V C -0.079 176.196 176.094 0.302 0.000 1.031 600 V CA -0.939 61.521 62.300 0.266 0.000 0.871 600 V CB 1.767 33.681 31.823 0.152 0.000 0.988 600 V HN 0.681 nan 8.190 nan 0.000 0.432 601 L N 5.123 126.418 121.223 0.119 0.000 2.485 601 L HA 0.468 4.808 4.340 -0.000 0.000 0.279 601 L C 0.908 177.753 176.870 -0.043 0.000 1.124 601 L CA 0.388 55.132 54.840 -0.160 0.000 0.888 601 L CB 0.252 42.018 42.059 -0.489 0.000 1.217 601 L HN 0.831 nan 8.230 nan 0.000 0.464 602 A N 4.347 127.184 122.820 0.027 0.000 2.545 602 A HA 0.450 4.770 4.320 -0.000 0.000 0.253 602 A C 1.407 178.994 177.584 0.006 0.000 1.074 602 A CA 0.440 52.507 52.037 0.050 0.000 0.760 602 A CB -0.643 18.420 19.000 0.105 0.000 1.005 602 A HN 1.702 nan 8.150 nan 0.000 0.506 603 G N 1.998 110.804 108.800 0.011 0.000 2.159 603 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.256 603 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.256 603 G C 0.759 175.645 174.900 -0.024 0.000 0.977 603 G CA 1.026 46.126 45.100 0.000 0.000 0.652 603 G HN 0.927 nan 8.290 nan 0.000 0.531 604 E N -0.097 120.079 120.200 -0.040 0.000 2.046 604 E HA 0.150 4.500 4.350 -0.000 0.000 0.190 604 E C 1.722 178.300 176.600 -0.036 0.000 0.982 604 E CA 1.026 57.390 56.400 -0.060 0.000 0.800 604 E CB -0.092 29.553 29.700 -0.092 0.000 0.756 604 E HN 0.694 nan 8.360 nan 0.000 0.449 618 P HA 0.579 nan 4.420 nan 0.000 0.278 618 P C -1.190 176.120 177.300 0.017 0.000 1.238 618 P CA -0.050 63.062 63.100 0.020 0.000 0.794 618 P CB 1.658 33.368 31.700 0.017 0.000 0.955 619 I N 1.947 122.522 120.570 0.008 0.000 2.582 619 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 619 I C -0.158 175.943 176.117 -0.028 0.000 1.066 619 I CA -0.579 60.722 61.300 0.002 0.000 1.053 619 I CB 2.091 40.100 38.000 0.014 0.000 1.241 619 I HN 0.201 nan 8.210 nan 0.000 0.421 620 I N 5.190 125.725 120.570 -0.059 0.000 2.378 620 I HA 0.708 4.878 4.170 -0.000 0.000 0.291 620 I C -0.204 175.787 176.117 -0.210 0.000 0.992 620 I CA -0.430 60.773 61.300 -0.162 0.000 1.154 620 I CB 1.689 39.562 38.000 -0.213 0.000 1.315 620 I HN 0.617 nan 8.210 nan 0.000 0.448 621 A N 6.449 129.125 122.820 -0.239 0.000 2.355 621 A HA 0.763 5.083 4.320 -0.000 0.000 0.317 621 A C -1.122 176.305 177.584 -0.262 0.000 1.094 621 A CA -0.384 51.567 52.037 -0.143 0.000 0.764 621 A CB 0.616 19.603 19.000 -0.022 0.000 1.230 621 A HN 0.517 nan 8.150 nan 0.000 0.448 622 F N 1.762 121.758 119.950 0.076 0.000 2.404 622 F HA 0.507 5.034 4.527 -0.000 0.000 0.358 622 F C 1.004 176.856 175.800 0.085 0.000 1.120 622 F CA 0.323 58.372 58.000 0.082 0.000 1.144 622 F CB 1.798 40.859 39.000 0.101 0.000 1.133 622 F HN 0.638 nan 8.300 nan 0.000 0.495 623 A N 1.799 124.728 122.820 0.182 0.000 2.616 623 A HA 0.257 4.577 4.320 -0.000 0.000 0.294 623 A C 0.488 178.132 177.584 0.101 0.000 1.091 623 A CA -0.387 51.724 52.037 0.123 0.000 0.971 623 A CB -0.774 18.263 19.000 0.062 0.000 1.222 623 A HN 0.619 nan 8.150 nan 0.000 0.521 624 T N -2.359 112.278 114.554 0.138 0.000 2.856 624 T HA 0.229 4.579 4.350 -0.000 0.000 0.306 624 T C 1.085 175.821 174.700 0.060 0.000 1.062 624 T CA -0.267 61.890 62.100 0.096 0.000 1.083 624 T CB 0.890 69.827 68.868 0.115 0.000 0.984 624 T HN 0.383 nan 8.240 nan 0.000 0.542 625 R N 0.979 121.495 120.500 0.027 0.000 2.120 625 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 625 R C 2.299 178.581 176.300 -0.030 0.000 1.123 625 R CA 1.633 57.728 56.100 -0.009 0.000 0.975 625 R CB -0.363 29.932 30.300 -0.010 0.000 0.866 625 R HN 0.880 nan 8.270 nan 0.000 0.446 626 D N -0.346 120.065 120.400 0.018 0.000 2.221 626 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 626 D C 0.614 176.948 176.300 0.058 0.000 0.982 626 D CA 1.098 55.142 54.000 0.073 0.000 0.857 626 D CB -0.012 40.853 40.800 0.108 0.000 0.934 626 D HN 0.018 nan 8.370 nan 0.000 0.475 627 S N -0.383 115.338 115.700 0.035 0.000 2.941 627 S HA 0.171 4.641 4.470 -0.000 0.000 0.251 627 S C -0.006 174.594 174.600 -0.000 0.000 1.029 627 S CA -0.600 57.641 58.200 0.069 0.000 1.062 627 S CB 0.386 63.775 63.200 0.315 0.000 0.977 627 S HN 0.084 nan 8.310 nan 0.000 0.552 628 L N 2.857 123.979 121.223 -0.170 0.000 2.399 628 L HA 0.515 4.855 4.340 -0.000 0.000 0.257 628 L C -0.993 175.784 176.870 -0.155 0.000 1.236 628 L CA -0.266 54.527 54.840 -0.079 0.000 1.144 628 L CB -1.256 40.772 42.059 -0.051 0.000 1.379 628 L HN 0.076 nan 8.230 nan 0.000 0.414 629 F N 3.784 123.759 119.950 0.043 0.000 2.370 629 F HA 0.381 4.907 4.527 -0.000 0.000 0.324 629 F C -0.803 175.008 175.800 0.019 0.000 1.116 629 F CA -1.605 56.410 58.000 0.024 0.000 1.123 629 F CB 0.124 39.133 39.000 0.015 0.000 1.238 629 F HN 0.298 nan 8.300 nan 0.000 0.536 630 P HA -0.214 nan 4.420 nan 0.000 0.216 630 P C 1.031 178.396 177.300 0.109 0.000 1.154 630 P CA 2.037 65.209 63.100 0.120 0.000 0.865 630 P CB 0.119 31.877 31.700 0.097 0.000 0.789 631 K N -0.921 119.552 120.400 0.122 0.000 2.217 631 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 631 K C 1.872 178.521 176.600 0.081 0.000 1.051 631 K CA 0.815 57.141 56.287 0.065 0.000 0.952 631 K CB -0.479 32.025 32.500 0.007 0.000 0.736 631 K HN 0.038 nan 8.250 nan 0.000 0.453 632 V N 1.246 121.243 119.914 0.139 0.000 2.307 632 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 632 V C 2.286 178.432 176.094 0.086 0.000 1.045 632 V CA 1.409 63.788 62.300 0.132 0.000 1.024 632 V CB -0.307 31.633 31.823 0.194 0.000 0.651 632 V HN 0.317 nan 8.190 nan 0.000 0.449 633 M N 1.076 120.723 119.600 0.077 0.000 2.108 633 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 633 M C 2.500 178.819 176.300 0.032 0.000 1.066 633 M CA 2.413 57.739 55.300 0.043 0.000 1.107 633 M CB -1.531 31.090 32.600 0.035 0.000 1.356 633 M HN 0.642 nan 8.290 nan 0.000 0.406 634 S N -0.025 115.697 115.700 0.037 0.000 2.428 634 S HA 0.083 4.553 4.470 -0.000 0.000 0.230 634 S C 2.088 176.703 174.600 0.024 0.000 1.014 634 S CA 0.821 59.037 58.200 0.026 0.000 0.957 634 S CB -0.577 62.637 63.200 0.024 0.000 0.784 634 S HN 0.412 nan 8.310 nan 0.000 0.499 635 A N 2.234 125.074 122.820 0.033 0.000 1.898 635 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 635 A C 2.167 179.768 177.584 0.027 0.000 1.181 635 A CA 1.211 53.268 52.037 0.033 0.000 0.620 635 A CB -0.790 18.237 19.000 0.045 0.000 0.819 635 A HN 0.533 nan 8.150 nan 0.000 0.442 636 I N -0.333 120.253 120.570 0.026 0.000 2.163 636 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 636 I C 2.472 178.589 176.117 0.000 0.000 1.085 636 I CA 1.764 63.070 61.300 0.010 0.000 1.347 636 I CB -0.489 37.510 38.000 -0.001 0.000 1.044 636 I HN 0.420 nan 8.210 nan 0.000 0.408 637 E N 0.352 120.553 120.200 0.001 0.000 2.118 637 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 637 E C 2.221 178.824 176.600 0.004 0.000 0.992 637 E CA 1.074 57.473 56.400 -0.002 0.000 0.804 637 E CB -0.091 29.609 29.700 0.001 0.000 0.741 637 E HN 0.540 nan 8.360 nan 0.000 0.458 638 Q N 0.038 119.843 119.800 0.010 0.000 2.124 638 Q HA -0.141 4.198 4.340 -0.000 0.000 0.202 638 Q C 2.303 178.310 176.000 0.012 0.000 0.977 638 Q CA 1.236 57.046 55.803 0.012 0.000 0.850 638 Q CB 0.123 28.870 28.738 0.015 0.000 0.901 638 Q HN 0.191 nan 8.270 nan 0.000 0.429 639 V N 0.630 120.552 119.914 0.013 0.000 2.379 639 V HA -0.204 3.915 4.120 -0.000 0.000 0.245 639 V C 2.500 178.601 176.094 0.012 0.000 1.044 639 V CA 2.063 64.372 62.300 0.015 0.000 1.036 639 V CB -0.904 30.928 31.823 0.016 0.000 0.664 639 V HN 0.572 nan 8.190 nan 0.000 0.453 640 T N -1.346 113.211 114.554 0.005 0.000 2.995 640 T HA 0.026 4.376 4.350 -0.000 0.000 0.269 640 T C 1.822 176.526 174.700 0.007 0.000 1.091 640 T CA 1.096 63.198 62.100 0.004 0.000 1.128 640 T CB -0.229 68.632 68.868 -0.013 0.000 0.891 640 T HN 0.415 nan 8.240 nan 0.000 0.492 641 A N 1.672 124.496 122.820 0.007 0.000 2.067 641 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 641 A C 2.300 179.891 177.584 0.010 0.000 1.158 641 A CA 1.139 53.181 52.037 0.008 0.000 0.661 641 A CB -0.534 18.471 19.000 0.007 0.000 0.801 641 A HN 0.518 nan 8.150 nan 0.000 0.452 642 R N -0.277 120.230 120.500 0.012 0.000 2.468 642 R HA 0.079 4.419 4.340 -0.000 0.000 0.280 642 R C -0.698 175.611 176.300 0.015 0.000 0.963 642 R CA 0.164 56.272 56.100 0.013 0.000 1.083 642 R CB -0.075 30.233 30.300 0.014 0.000 1.200 642 R HN 0.341 nan 8.270 nan 0.000 0.541 643 D N 0.183 120.593 120.400 0.016 0.000 2.686 643 D HA -0.167 4.473 4.640 -0.000 0.000 0.235 643 D C 0.566 176.880 176.300 0.023 0.000 1.160 643 D CA 0.973 54.986 54.000 0.021 0.000 0.645 643 D CB -0.760 40.051 40.800 0.019 0.000 1.039 643 D HN 0.667 nan 8.370 nan 0.000 0.423 644 G N 0.074 108.888 108.800 0.023 0.000 2.679 644 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.212 644 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.212 644 G C 0.808 175.726 174.900 0.029 0.000 1.137 644 G CA 0.264 45.379 45.100 0.024 0.000 0.787 644 G HN 0.479 nan 8.290 nan 0.000 0.534 645 R N -0.623 119.900 120.500 0.039 0.000 3.205 645 R HA -0.133 4.207 4.340 -0.000 0.000 0.249 645 R C -2.336 173.993 176.300 0.047 0.000 0.937 645 R CA 0.336 56.465 56.100 0.050 0.000 0.641 645 R CB -1.967 28.352 30.300 0.031 0.000 1.114 645 R HN 0.376 nan 8.270 nan 0.000 0.451 646 P HA 0.134 nan 4.420 nan 0.000 0.272 646 P C 0.097 177.422 177.300 0.042 0.000 1.230 646 P CA -0.059 63.061 63.100 0.033 0.000 0.788 646 P CB 0.729 32.440 31.700 0.019 0.000 0.949 647 I N 1.091 121.661 120.570 0.001 0.000 2.321 647 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 647 I C -0.101 175.986 176.117 -0.050 0.000 0.998 647 I CA -0.759 60.532 61.300 -0.015 0.000 1.227 647 I CB 1.486 39.460 38.000 -0.043 0.000 1.368 647 I HN -0.022 nan 8.210 nan 0.000 0.466 648 V N 7.782 127.688 119.914 -0.015 0.000 2.384 648 V HA 0.419 4.539 4.120 -0.000 0.000 0.287 648 V C 0.100 176.165 176.094 -0.049 0.000 1.020 648 V CA -0.536 61.742 62.300 -0.036 0.000 0.850 648 V CB 1.739 33.574 31.823 0.020 0.000 0.987 648 V HN 0.475 nan 8.190 nan 0.000 0.436 649 I N 5.797 126.299 120.570 -0.114 0.000 2.315 649 I HA 0.541 4.711 4.170 -0.000 0.000 0.291 649 I C 0.216 176.350 176.117 0.027 0.000 1.006 649 I CA -0.045 61.223 61.300 -0.053 0.000 1.265 649 I CB 0.778 38.713 38.000 -0.107 0.000 1.387 649 I HN 0.865 nan 8.210 nan 0.000 0.475 650 C N 2.364 121.689 119.300 0.042 0.000 3.340 650 C HA 0.537 4.997 4.460 -0.000 0.000 0.333 650 C C -0.496 174.521 174.990 0.045 0.000 1.464 650 C CA -1.268 57.781 59.018 0.052 0.000 1.337 650 C CB 0.978 28.741 27.740 0.038 0.000 1.740 650 C HN 0.724 nan 8.230 nan 0.000 0.450 651 N N 0.424 119.147 118.700 0.038 0.000 2.530 651 N HA 0.363 5.103 4.740 -0.000 0.000 0.277 651 N C -0.698 174.825 175.510 0.022 0.000 1.168 651 N CA -0.232 52.834 53.050 0.028 0.000 0.979 651 N CB 0.466 38.966 38.487 0.021 0.000 1.141 651 N HN 0.714 nan 8.380 nan 0.000 0.459 652 E N 0.378 120.588 120.200 0.017 0.000 2.652 652 E HA -0.024 4.326 4.350 -0.000 0.000 0.255 652 E C 0.979 177.586 176.600 0.013 0.000 0.952 652 E CA 1.079 57.488 56.400 0.014 0.000 0.947 652 E CB 0.050 29.755 29.700 0.009 0.000 0.912 652 E HN 0.832 nan 8.360 nan 0.000 0.489 653 G N 3.382 112.191 108.800 0.015 0.000 2.195 653 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.246 653 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.246 653 G C -0.296 174.614 174.900 0.016 0.000 0.984 653 G CA -0.034 45.075 45.100 0.014 0.000 0.633 653 G HN 0.564 nan 8.290 nan 0.000 0.525 654 D N 1.123 121.534 120.400 0.019 0.000 2.249 654 D HA 0.610 5.249 4.640 -0.000 0.000 0.246 654 D C 0.485 176.798 176.300 0.023 0.000 1.114 654 D CA 0.666 54.676 54.000 0.016 0.000 0.854 654 D CB 1.374 42.183 40.800 0.014 0.000 1.132 654 D HN 0.600 nan 8.370 nan 0.000 0.461 655 A N 4.044 126.874 122.820 0.018 0.000 2.666 655 A HA 0.161 4.481 4.320 -0.000 0.000 0.312 655 A C 1.287 178.862 177.584 -0.015 0.000 1.471 655 A CA -0.403 51.645 52.037 0.018 0.000 1.134 655 A CB -0.323 18.690 19.000 0.021 0.000 1.129 655 A HN 0.504 nan 8.150 nan 0.000 0.539 656 I N 1.850 122.400 120.570 -0.032 0.000 2.353 656 I HA 0.005 4.175 4.170 -0.000 0.000 0.248 656 I C 0.770 176.812 176.117 -0.125 0.000 1.119 656 I CA 1.380 62.644 61.300 -0.060 0.000 1.417 656 I CB -0.710 37.262 38.000 -0.046 0.000 1.078 656 I HN 0.475 nan 8.210 nan 0.000 0.421 657 I N 0.337 120.756 120.570 -0.252 0.000 2.509 657 I HA 0.168 4.338 4.170 -0.000 0.000 0.293 657 I C 0.636 176.593 176.117 -0.267 0.000 1.020 657 I CA -0.570 60.502 61.300 -0.379 0.000 1.088 657 I CB 2.085 39.599 38.000 -0.811 0.000 1.267 657 I HN -0.006 nan 8.210 nan 0.000 0.430 658 S N 3.857 119.488 115.700 -0.116 0.000 2.634 658 S HA 0.210 4.679 4.470 -0.000 0.000 0.261 658 S C 0.643 175.296 174.600 0.087 0.000 1.271 658 S CA -0.520 57.677 58.200 -0.005 0.000 0.985 658 S CB 0.757 63.957 63.200 0.000 0.000 0.968 658 S HN 0.624 nan 8.310 nan 0.000 0.568 659 N N 1.044 119.811 118.700 0.112 0.000 2.461 659 N HA 0.012 4.752 4.740 -0.000 0.000 0.188 659 N C 0.295 175.857 175.510 0.088 0.000 1.134 659 N CA 0.748 53.880 53.050 0.137 0.000 0.878 659 N CB -0.366 38.170 38.487 0.083 0.000 0.972 659 N HN 0.831 nan 8.380 nan 0.000 0.456 660 D N -0.678 119.760 120.400 0.063 0.000 2.328 660 D HA 0.011 4.651 4.640 -0.000 0.000 0.226 660 D C -0.025 176.305 176.300 0.050 0.000 1.066 660 D CA 0.447 54.474 54.000 0.044 0.000 0.861 660 D CB 0.205 41.021 40.800 0.026 0.000 0.912 660 D HN -0.197 nan 8.370 nan 0.000 0.521 661 K N 0.603 121.053 120.400 0.083 0.000 2.397 661 K HA 0.360 4.680 4.320 -0.000 0.000 0.253 661 K C -0.821 175.896 176.600 0.196 0.000 0.932 661 K CA -1.060 55.285 56.287 0.097 0.000 0.795 661 K CB 2.831 35.362 32.500 0.052 0.000 1.159 661 K HN -0.103 nan 8.250 nan 0.000 0.424 662 V N 5.650 125.637 119.914 0.122 0.000 2.585 662 V HA 0.106 4.226 4.120 -0.000 0.000 0.296 662 V C 0.323 176.517 176.094 0.168 0.000 1.035 662 V CA 0.310 62.665 62.300 0.091 0.000 1.084 662 V CB -0.130 31.713 31.823 0.033 0.000 0.953 662 V HN 0.835 nan 8.190 nan 0.000 0.483 663 H N 1.615 120.681 119.070 -0.007 0.000 3.042 663 H HA 0.485 5.040 4.556 -0.000 0.000 0.346 663 H C -1.155 174.165 175.328 -0.013 0.000 1.294 663 H CA -0.895 55.147 56.048 -0.010 0.000 1.141 663 H CB 1.658 31.415 29.762 -0.010 0.000 1.872 663 H HN 0.405 nan 8.280 nan 0.000 0.541 664 T N 1.725 116.271 114.554 -0.013 0.000 2.859 664 T HA 0.462 4.812 4.350 -0.000 0.000 0.281 664 T C -0.218 174.491 174.700 0.015 0.000 1.005 664 T CA -0.411 61.650 62.100 -0.064 0.000 1.025 664 T CB 1.399 70.248 68.868 -0.031 0.000 0.977 664 T HN 0.587 nan 8.240 nan 0.000 0.458 665 T N 3.253 117.802 114.554 -0.009 0.000 2.829 665 T HA 0.595 4.945 4.350 -0.000 0.000 0.280 665 T C -0.617 174.088 174.700 0.008 0.000 0.999 665 T CA -0.637 61.489 62.100 0.042 0.000 0.983 665 T CB 0.665 69.572 68.868 0.066 0.000 0.968 665 T HN 0.341 nan 8.240 nan 0.000 0.446 666 L N 3.077 124.304 121.223 0.008 0.000 2.388 666 L HA 0.430 4.770 4.340 -0.000 0.000 0.267 666 L C 0.133 177.012 176.870 0.015 0.000 0.995 666 L CA -0.614 54.229 54.840 0.004 0.000 0.864 666 L CB 1.434 43.490 42.059 -0.005 0.000 1.216 666 L HN 0.562 nan 8.230 nan 0.000 0.430 667 E N 2.651 122.861 120.200 0.017 0.000 2.283 667 E HA 0.488 4.838 4.350 -0.000 0.000 0.278 667 E C -0.701 175.912 176.600 0.022 0.000 1.027 667 E CA -0.439 55.974 56.400 0.022 0.000 0.843 667 E CB 2.445 32.156 29.700 0.018 0.000 1.062 667 E HN 0.364 nan 8.360 nan 0.000 0.401 668 V N 0.420 120.350 119.914 0.027 0.000 2.914 668 V HA 0.583 4.703 4.120 -0.000 0.000 0.314 668 V C -2.746 173.357 176.094 0.016 0.000 1.084 668 V CA -3.093 59.221 62.300 0.023 0.000 0.963 668 V CB 1.577 33.422 31.823 0.038 0.000 1.025 668 V HN 0.457 nan 8.190 nan 0.000 0.432 669 P HA 0.158 nan 4.420 nan 0.000 0.267 669 P C -0.530 176.769 177.300 -0.002 0.000 1.200 669 P CA 0.160 63.259 63.100 -0.002 0.000 0.772 669 P CB 0.376 32.069 31.700 -0.011 0.000 0.855 670 E N 1.243 121.440 120.200 -0.004 0.000 2.289 670 E HA 0.242 4.592 4.350 -0.000 0.000 0.278 670 E C -0.269 176.319 176.600 -0.020 0.000 1.032 670 E CA -0.131 56.264 56.400 -0.008 0.000 0.854 670 E CB 0.549 30.246 29.700 -0.005 0.000 1.046 670 E HN 0.312 nan 8.360 nan 0.000 0.409 671 T N 1.991 116.527 114.554 -0.030 0.000 2.762 671 T HA 0.321 4.670 4.350 -0.000 0.000 0.272 671 T C -0.616 174.054 174.700 -0.051 0.000 0.982 671 T CA -0.637 61.437 62.100 -0.043 0.000 1.013 671 T CB 1.035 69.868 68.868 -0.057 0.000 1.309 671 T HN 0.240 nan 8.240 nan 0.000 0.572 672 V N 3.577 123.455 119.914 -0.060 0.000 2.694 672 V HA 0.043 4.163 4.120 -0.000 0.000 0.306 672 V C 1.590 177.608 176.094 -0.125 0.000 1.054 672 V CA 0.610 62.869 62.300 -0.070 0.000 1.161 672 V CB 0.589 32.376 31.823 -0.061 0.000 0.916 672 V HN 1.053 nan 8.190 nan 0.000 0.490 673 D N 3.692 124.012 120.400 -0.134 0.000 2.157 673 D HA -0.260 4.380 4.640 -0.000 0.000 0.191 673 D C 1.746 177.641 176.300 -0.675 0.000 1.004 673 D CA 2.269 56.120 54.000 -0.248 0.000 0.854 673 D CB -0.808 39.962 40.800 -0.049 0.000 0.936 673 D HN 0.762 nan 8.370 nan 0.000 0.446 674 C N -0.759 118.128 119.300 -0.687 0.000 2.539 674 C HA 0.349 4.809 4.460 -0.000 0.000 0.271 674 C C 2.307 177.158 174.990 -0.232 0.000 1.412 674 C CA -0.535 58.016 59.018 -0.779 0.000 1.729 674 C CB -1.678 25.883 27.740 -0.297 0.000 1.739 674 C HN 0.329 nan 8.230 nan 0.000 0.570 675 L N -0.018 121.107 121.223 -0.163 0.000 2.616 675 L HA 0.140 4.480 4.340 -0.000 0.000 0.229 675 L C 2.677 179.482 176.870 -0.109 0.000 1.110 675 L CA 0.248 55.039 54.840 -0.082 0.000 0.884 675 L CB -0.614 41.383 42.059 -0.102 0.000 1.115 675 L HN 0.235 nan 8.230 nan 0.000 0.481 676 Q N 1.434 121.174 119.800 -0.100 0.000 2.181 676 Q HA -0.133 4.207 4.340 -0.000 0.000 0.205 676 Q C 2.141 178.144 176.000 0.005 0.000 0.980 676 Q CA 1.968 57.744 55.803 -0.046 0.000 0.862 676 Q CB -0.387 28.334 28.738 -0.028 0.000 0.905 676 Q HN 0.408 nan 8.270 nan 0.000 0.429 677 G N -0.024 108.825 108.800 0.082 0.000 2.448 677 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 677 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 677 G C 1.245 176.180 174.900 0.059 0.000 1.127 677 G CA 0.756 45.964 45.100 0.180 0.000 0.766 677 G HN 0.395 nan 8.290 nan 0.000 0.552 678 L N -0.360 120.685 121.223 -0.296 0.000 2.083 678 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 678 L C 2.758 179.549 176.870 -0.131 0.000 1.083 678 L CA 0.715 55.316 54.840 -0.399 0.000 0.752 678 L CB -0.215 41.509 42.059 -0.559 0.000 0.899 678 L HN 0.218 nan 8.230 nan 0.000 0.433 679 L N -1.273 119.905 121.223 -0.076 0.000 2.202 679 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 679 L C 2.041 178.937 176.870 0.043 0.000 1.083 679 L CA 0.431 55.258 54.840 -0.021 0.000 0.790 679 L CB -0.466 41.581 42.059 -0.020 0.000 0.942 679 L HN 0.221 nan 8.230 nan 0.000 0.452 680 N N -0.006 118.745 118.700 0.085 0.000 2.309 680 N HA -0.145 4.595 4.740 -0.000 0.000 0.182 680 N C 1.721 177.361 175.510 0.216 0.000 1.018 680 N CA 0.770 53.931 53.050 0.185 0.000 0.876 680 N CB -0.251 38.371 38.487 0.225 0.000 0.972 680 N HN 0.056 nan 8.380 nan 0.000 0.434 681 V N 1.109 121.110 119.914 0.146 0.000 2.667 681 V HA -0.104 4.016 4.120 -0.000 0.000 0.252 681 V C 1.755 177.903 176.094 0.091 0.000 1.065 681 V CA 0.839 63.213 62.300 0.123 0.000 1.083 681 V CB -0.304 31.608 31.823 0.147 0.000 0.692 681 V HN 0.134 nan 8.190 nan 0.000 0.468 682 I N 1.049 121.660 120.570 0.068 0.000 2.163 682 I HA -0.115 4.055 4.170 -0.000 0.000 0.243 682 I C 0.112 176.252 176.117 0.039 0.000 1.085 682 I CA 1.704 63.017 61.300 0.022 0.000 1.347 682 I CB -2.999 34.985 38.000 -0.026 0.000 1.044 682 I HN 0.364 nan 8.210 nan 0.000 0.408 683 P HA -0.114 nan 4.420 nan 0.000 0.218 683 P C 2.183 179.538 177.300 0.091 0.000 1.149 683 P CA 0.990 64.135 63.100 0.074 0.000 0.817 683 P CB 0.026 31.764 31.700 0.065 0.000 0.785 684 L N -0.549 120.735 121.223 0.102 0.000 2.093 684 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 684 L C 2.345 179.261 176.870 0.076 0.000 1.085 684 L CA 1.933 56.829 54.840 0.094 0.000 0.755 684 L CB -1.557 40.575 42.059 0.121 0.000 0.904 684 L HN 0.124 nan 8.230 nan 0.000 0.435 685 Q N -0.444 119.392 119.800 0.059 0.000 2.061 685 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 685 Q C 2.368 178.433 176.000 0.108 0.000 0.984 685 Q CA 1.296 57.130 55.803 0.052 0.000 0.846 685 Q CB -0.170 28.579 28.738 0.019 0.000 0.902 685 Q HN 0.441 nan 8.270 nan 0.000 0.421 686 L N 0.210 121.516 121.223 0.139 0.000 2.046 686 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 686 L C 2.345 179.422 176.870 0.344 0.000 1.077 686 L CA 1.025 56.034 54.840 0.283 0.000 0.747 686 L CB -0.384 41.845 42.059 0.282 0.000 0.896 686 L HN 0.273 nan 8.230 nan 0.000 0.432 687 I N -0.402 120.301 120.570 0.221 0.000 2.179 687 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 687 I C 2.823 179.024 176.117 0.139 0.000 1.088 687 I CA 1.647 63.055 61.300 0.180 0.000 1.357 687 I CB -0.331 37.731 38.000 0.104 0.000 1.051 687 I HN 0.363 nan 8.210 nan 0.000 0.409 688 S N 0.343 116.104 115.700 0.103 0.000 2.382 688 S HA -0.284 4.186 4.470 -0.000 0.000 0.228 688 S C 2.135 176.749 174.600 0.023 0.000 1.027 688 S CA 1.167 59.400 58.200 0.054 0.000 0.991 688 S CB -0.909 62.319 63.200 0.046 0.000 0.823 688 S HN 0.539 nan 8.310 nan 0.000 0.469 689 Y N 1.004 121.261 120.300 -0.072 0.000 2.109 689 Y HA -0.013 4.537 4.550 -0.000 0.000 0.285 689 Y C 1.999 177.738 175.900 -0.269 0.000 1.131 689 Y CA 1.252 59.218 58.100 -0.222 0.000 1.121 689 Y CB -0.910 37.376 38.460 -0.290 0.000 0.987 689 Y HN 0.289 nan 8.280 nan 0.000 0.495 690 W N 0.398 121.584 121.300 -0.189 0.000 2.374 690 W HA -0.164 4.496 4.660 -0.000 0.000 0.288 690 W C 2.317 178.721 176.519 -0.192 0.000 1.218 690 W CA 1.150 58.355 57.345 -0.233 0.000 1.245 690 W CB -0.427 29.018 29.460 -0.024 0.000 1.126 690 W HN 0.099 nan 8.180 nan 0.000 0.545 691 L N -0.148 121.110 121.223 0.059 0.000 2.046 691 L HA -0.248 4.091 4.340 -0.000 0.000 0.208 691 L C 2.682 179.496 176.870 -0.094 0.000 1.077 691 L CA 1.392 56.234 54.840 0.003 0.000 0.747 691 L CB -1.240 40.824 42.059 0.009 0.000 0.896 691 L HN 0.015 nan 8.230 nan 0.000 0.432 692 A N -0.398 122.301 122.820 -0.200 0.000 1.877 692 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 692 A C 2.323 179.735 177.584 -0.287 0.000 1.186 692 A CA 1.868 53.731 52.037 -0.291 0.000 0.620 692 A CB -0.875 17.904 19.000 -0.369 0.000 0.822 692 A HN 0.197 nan 8.150 nan 0.000 0.443 693 V N 1.102 120.792 119.914 -0.373 0.000 2.343 693 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 693 V C 2.236 178.293 176.094 -0.061 0.000 1.051 693 V CA 2.121 64.262 62.300 -0.264 0.000 1.036 693 V CB -0.916 30.669 31.823 -0.398 0.000 0.654 693 V HN 0.592 nan 8.190 nan 0.000 0.451 694 N N 0.106 118.805 118.700 -0.002 0.000 2.309 694 N HA -0.108 4.632 4.740 -0.000 0.000 0.182 694 N C 1.733 177.240 175.510 -0.005 0.000 1.018 694 N CA 0.912 53.980 53.050 0.031 0.000 0.876 694 N CB -0.081 38.437 38.487 0.051 0.000 0.972 694 N HN 0.472 nan 8.380 nan 0.000 0.434 695 R N -0.011 120.463 120.500 -0.043 0.000 2.334 695 R HA 0.111 4.451 4.340 -0.000 0.000 0.220 695 R C 0.920 177.189 176.300 -0.052 0.000 0.917 695 R CA 0.232 56.305 56.100 -0.045 0.000 1.073 695 R CB 0.241 30.504 30.300 -0.060 0.000 1.056 695 R HN 0.124 nan 8.270 nan 0.000 0.506 696 G N 1.365 110.133 108.800 -0.053 0.000 2.160 696 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.251 696 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.251 696 G C 0.077 174.936 174.900 -0.068 0.000 1.008 696 G CA -0.123 44.954 45.100 -0.038 0.000 0.724 696 G HN 0.267 nan 8.290 nan 0.000 0.514 697 I N 0.805 121.284 120.570 -0.152 0.000 2.353 697 I HA 0.240 4.410 4.170 -0.000 0.000 0.293 697 I C 0.009 176.007 176.117 -0.197 0.000 0.992 697 I CA -0.706 60.461 61.300 -0.221 0.000 1.268 697 I CB 1.298 39.018 38.000 -0.466 0.000 1.387 697 I HN 0.003 nan 8.210 nan 0.000 0.478 698 D N 6.262 126.600 120.400 -0.104 0.000 2.374 698 D HA 0.055 4.695 4.640 -0.000 0.000 0.240 698 D C 1.052 177.276 176.300 -0.127 0.000 1.229 698 D CA -0.194 53.769 54.000 -0.061 0.000 0.895 698 D CB 1.435 42.269 40.800 0.056 0.000 1.046 698 D HN 0.407 nan 8.370 nan 0.000 0.498 699 V N 1.054 120.789 119.914 -0.299 0.000 3.141 699 V HA 0.007 4.127 4.120 -0.000 0.000 0.265 699 V C 0.538 176.607 176.094 -0.042 0.000 1.126 699 V CA 0.615 62.799 62.300 -0.194 0.000 1.141 699 V CB -0.251 31.450 31.823 -0.204 0.000 0.743 699 V HN 0.225 nan 8.190 nan 0.000 0.492 700 D N 0.000 120.419 120.400 0.032 0.000 6.856 700 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 700 D CA 0.000 54.078 54.000 0.130 0.000 0.868 700 D CB 0.000 40.977 40.800 0.295 0.000 0.688 700 D HN 0.000 nan 8.370 nan 0.000 0.683