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_C 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 IGXASTKAYT SQYIALVMFA LSLSNDSISR KGRHEEIIKG LQKIPEQIKQ DATA SEQUENCE VLKLENKIKD LCNSSLNDQK SLLLLGRGYQ FATALEGALK IKEISYMHSE DATA SEQUENCE GVLAGELKHG ILALVDEDLP IIAFATRDSL FPKVMSAIEQ VTARDGRPIV DATA SEQUENCE ICNEGDAIIS XDKVHTTLEV 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 0.000 177.003 177.300 -0.495 0.000 1.155 349 P CA 0.000 62.869 63.100 -0.385 0.000 0.800 349 P CB 0.000 31.373 31.700 -0.545 0.000 0.726 350 Y N 1.092 121.308 120.300 -0.142 0.000 2.393 350 Y HA 0.442 4.992 4.550 0.000 0.000 0.341 350 Y C 1.823 177.623 175.900 -0.167 0.000 0.988 350 Y CA -0.789 57.222 58.100 -0.149 0.000 1.078 350 Y CB 2.263 40.627 38.460 -0.159 0.000 1.203 350 Y HN -0.307 nan 8.280 nan 0.000 0.453 351 K N 0.765 121.194 120.400 0.048 0.000 2.097 351 K HA -0.052 4.268 4.320 0.000 0.000 0.205 351 K C -0.406 175.964 176.600 -0.383 0.000 1.050 351 K CA 1.299 57.515 56.287 -0.119 0.000 0.938 351 K CB -0.056 32.469 32.500 0.041 0.000 0.718 351 K HN 0.656 nan 8.250 nan 0.000 0.442 352 H N -2.982 116.103 119.070 0.024 0.000 2.928 352 H HA 0.205 4.761 4.556 0.000 0.000 0.371 352 H C -0.021 175.241 175.328 -0.110 0.000 1.186 352 H CA -0.832 55.208 56.048 -0.012 0.000 1.134 352 H CB 1.067 30.922 29.762 0.156 0.000 1.824 352 H HN -0.214 nan 8.280 nan 0.000 0.554 353 F N 0.214 120.240 119.950 0.128 0.000 2.161 353 F HA -0.227 4.301 4.527 0.000 0.000 0.300 353 F C 2.631 178.404 175.800 -0.043 0.000 1.089 353 F CA 1.389 59.403 58.000 0.023 0.000 1.282 353 F CB -0.234 38.786 39.000 0.033 0.000 1.010 353 F HN 0.550 nan 8.300 nan 0.000 0.485 354 M N -0.194 119.507 119.600 0.169 0.000 2.080 354 M HA -0.306 4.174 4.480 0.000 0.000 0.260 354 M C 2.422 178.596 176.300 -0.211 0.000 1.068 354 M CA 1.859 57.162 55.300 0.005 0.000 1.109 354 M CB -0.375 32.249 32.600 0.040 0.000 1.342 354 M HN 0.232 nan 8.290 nan 0.000 0.405 355 Q N 0.175 119.736 119.800 -0.399 0.000 2.124 355 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 355 Q C 2.001 177.780 176.000 -0.369 0.000 0.977 355 Q CA 1.885 57.378 55.803 -0.516 0.000 0.850 355 Q CB -0.095 28.320 28.738 -0.539 0.000 0.901 355 Q HN 0.510 nan 8.270 nan 0.000 0.429 356 K N 0.332 120.392 120.400 -0.566 0.000 2.057 356 K HA -0.199 4.121 4.320 0.000 0.000 0.207 356 K C 1.686 178.047 176.600 -0.397 0.000 1.049 356 K CA 1.743 57.442 56.287 -0.979 0.000 0.931 356 K CB 0.065 32.212 32.500 -0.589 0.000 0.714 356 K HN 0.242 nan 8.250 nan 0.000 0.440 357 E N 0.302 120.398 120.200 -0.173 0.000 2.150 357 E HA -0.133 4.217 4.350 0.000 0.000 0.193 357 E C 1.978 178.533 176.600 -0.075 0.000 0.985 357 E CA 1.057 57.413 56.400 -0.073 0.000 0.814 357 E CB 0.003 29.694 29.700 -0.015 0.000 0.752 357 E HN 0.341 nan 8.360 nan 0.000 0.466 358 I N 0.008 120.516 120.570 -0.104 0.000 2.202 358 I HA -0.236 3.934 4.170 0.000 0.000 0.242 358 I C 1.712 177.715 176.117 -0.189 0.000 1.091 358 I CA 1.091 62.309 61.300 -0.138 0.000 1.368 358 I CB -0.118 37.777 38.000 -0.176 0.000 1.058 358 I HN 0.061 nan 8.210 nan 0.000 0.410 359 F N 0.717 120.575 119.950 -0.154 0.000 2.502 359 F HA -0.117 4.410 4.527 0.000 0.000 0.298 359 F C 2.415 178.190 175.800 -0.042 0.000 1.111 359 F CA 0.970 58.931 58.000 -0.064 0.000 1.445 359 F CB -0.274 38.727 39.000 0.002 0.000 1.081 359 F HN 0.107 nan 8.300 nan 0.000 0.558 360 E N 0.126 120.346 120.200 0.032 0.000 2.418 360 E HA -0.184 4.166 4.350 0.000 0.000 0.197 360 E C 1.825 178.438 176.600 0.023 0.000 1.026 360 E CA 0.409 56.828 56.400 0.032 0.000 0.862 360 E CB 0.000 29.703 29.700 0.005 0.000 0.799 360 E HN 0.512 nan 8.360 nan 0.000 0.518 361 Q N -0.039 119.755 119.800 -0.010 0.000 2.181 361 Q HA -0.142 4.198 4.340 0.000 0.000 0.205 361 Q C -0.831 175.176 176.000 0.013 0.000 0.980 361 Q CA 1.598 57.396 55.803 -0.008 0.000 0.862 361 Q CB -0.622 28.093 28.738 -0.038 0.000 0.905 361 Q HN 0.399 nan 8.270 nan 0.000 0.429 362 P HA -0.138 nan 4.420 nan 0.000 0.217 362 P C 0.367 177.712 177.300 0.074 0.000 1.150 362 P CA 1.264 64.385 63.100 0.036 0.000 0.832 362 P CB 0.057 31.772 31.700 0.024 0.000 0.787 363 D N -1.189 119.247 120.400 0.059 0.000 2.137 363 D HA -0.083 4.558 4.640 0.000 0.000 0.202 363 D C 2.132 178.505 176.300 0.121 0.000 0.970 363 D CA 1.523 55.566 54.000 0.072 0.000 0.837 363 D CB -0.615 40.209 40.800 0.040 0.000 0.981 363 D HN 0.196 nan 8.370 nan 0.000 0.475 364 S N 0.815 116.566 115.700 0.085 0.000 2.387 364 S HA -0.021 4.449 4.470 0.000 0.000 0.226 364 S C 2.202 176.854 174.600 0.088 0.000 1.026 364 S CA 1.038 59.286 58.200 0.080 0.000 0.972 364 S CB -0.265 62.965 63.200 0.049 0.000 0.814 364 S HN 0.198 nan 8.310 nan 0.000 0.477 365 A N 1.476 124.344 122.820 0.080 0.000 1.883 365 A HA 0.023 4.343 4.320 0.000 0.000 0.217 365 A C 1.985 179.637 177.584 0.114 0.000 1.186 365 A CA 1.560 53.636 52.037 0.065 0.000 0.624 365 A CB -1.211 17.809 19.000 0.033 0.000 0.822 365 A HN 0.568 nan 8.150 nan 0.000 0.444 366 F N 1.306 121.269 119.950 0.023 0.000 2.134 366 F HA -0.178 4.349 4.527 0.000 0.000 0.299 366 F C 2.050 177.882 175.800 0.054 0.000 1.097 366 F CA 1.971 59.999 58.000 0.047 0.000 1.264 366 F CB -0.156 38.864 39.000 0.034 0.000 1.001 366 F HN 0.208 nan 8.300 nan 0.000 0.479 367 N N -0.394 118.479 118.700 0.288 0.000 2.331 367 N HA -0.110 4.630 4.740 0.000 0.000 0.180 367 N C 1.760 177.311 175.510 0.069 0.000 1.019 367 N CA 1.631 54.793 53.050 0.187 0.000 0.881 367 N CB -0.549 38.036 38.487 0.164 0.000 0.972 367 N HN 0.292 nan 8.380 nan 0.000 0.435 368 T N 1.162 115.745 114.554 0.049 0.000 2.788 368 T HA -0.004 4.346 4.350 0.000 0.000 0.268 368 T C 1.902 176.588 174.700 -0.023 0.000 1.044 368 T CA 0.964 63.074 62.100 0.017 0.000 1.139 368 T CB -0.009 68.871 68.868 0.019 0.000 0.867 368 T HN 0.242 nan 8.240 nan 0.000 0.454 369 M N 0.177 119.740 119.600 -0.062 0.000 2.541 369 M HA 0.141 4.621 4.480 0.000 0.000 0.252 369 M C 1.066 177.256 176.300 -0.183 0.000 1.125 369 M CA 0.108 55.340 55.300 -0.114 0.000 1.091 369 M CB 0.036 32.590 32.600 -0.076 0.000 1.420 369 M HN -0.004 nan 8.290 nan 0.000 0.486 370 R N 1.030 121.419 120.500 -0.185 0.000 2.522 370 R HA 0.119 4.459 4.340 0.000 0.000 0.284 370 R C 0.963 177.209 176.300 -0.091 0.000 1.032 370 R CA 1.163 57.160 56.100 -0.171 0.000 1.049 370 R CB 0.145 30.422 30.300 -0.037 0.000 0.956 370 R HN 0.482 nan 8.270 nan 0.000 0.422 371 G N 3.491 112.238 108.800 -0.089 0.000 2.189 371 G HA2 -0.338 3.622 3.960 0.000 0.000 0.267 371 G HA3 -0.338 3.622 3.960 0.000 0.000 0.267 371 G C 0.734 175.580 174.900 -0.089 0.000 0.975 371 G CA 0.697 45.759 45.100 -0.062 0.000 0.644 371 G HN 0.709 nan 8.290 nan 0.000 0.537 372 R N -0.934 119.483 120.500 -0.139 0.000 2.369 372 R HA 0.458 4.798 4.340 0.000 0.000 0.210 372 R C 0.658 176.826 176.300 -0.220 0.000 0.881 372 R CA 0.287 56.303 56.100 -0.141 0.000 1.031 372 R CB 0.784 31.018 30.300 -0.109 0.000 1.184 372 R HN 0.438 nan 8.270 nan 0.000 0.581 373 I N 1.154 121.499 120.570 -0.374 0.000 2.466 373 I HA 0.177 4.347 4.170 0.000 0.000 0.289 373 I C -1.099 174.617 176.117 -0.670 0.000 1.026 373 I CA -0.962 59.980 61.300 -0.596 0.000 1.078 373 I CB 2.116 39.522 38.000 -0.991 0.000 1.249 373 I HN -0.139 nan 8.210 nan 0.000 0.429 374 D N 6.032 126.180 120.400 -0.420 0.000 2.441 374 D HA 0.200 4.840 4.640 0.000 0.000 0.221 374 D C 0.499 176.661 176.300 -0.230 0.000 1.156 374 D CA -0.222 53.627 54.000 -0.253 0.000 0.896 374 D CB 0.582 41.313 40.800 -0.115 0.000 1.028 374 D HN 0.274 nan 8.370 nan 0.000 0.509 375 F N 1.672 121.609 119.950 -0.021 0.000 2.407 375 F HA -0.045 4.482 4.527 0.000 0.000 0.299 375 F C 2.177 177.975 175.800 -0.005 0.000 1.097 375 F CA 0.466 58.456 58.000 -0.017 0.000 1.422 375 F CB 0.115 39.103 39.000 -0.021 0.000 1.067 375 F HN 0.339 nan 8.300 nan 0.000 0.539 376 E N -0.106 120.188 120.200 0.158 0.000 2.051 376 E HA -0.075 4.275 4.350 0.000 0.000 0.189 376 E C 1.409 178.044 176.600 0.059 0.000 0.979 376 E CA 0.911 57.370 56.400 0.097 0.000 0.803 376 E CB -0.616 29.129 29.700 0.075 0.000 0.761 376 E HN 0.407 nan 8.360 nan 0.000 0.451 377 N N 0.084 118.804 118.700 0.033 0.000 2.336 377 N HA 0.007 4.747 4.740 0.000 0.000 0.189 377 N C -0.219 175.299 175.510 0.014 0.000 1.113 377 N CA 0.144 53.205 53.050 0.017 0.000 0.858 377 N CB 0.302 38.791 38.487 0.003 0.000 0.970 377 N HN 0.031 nan 8.380 nan 0.000 0.471 378 C N 1.318 120.628 119.300 0.017 0.000 3.896 378 C HA -0.124 4.336 4.460 0.000 0.000 0.300 378 C C 0.068 175.064 174.990 0.011 0.000 1.322 378 C CA -0.247 58.784 59.018 0.021 0.000 2.130 378 C CB -2.819 24.955 27.740 0.057 0.000 1.363 378 C HN 0.052 nan 8.230 nan 0.000 0.642 379 V N 0.903 120.793 119.914 -0.041 0.000 2.638 379 V HA 0.675 4.795 4.120 0.000 0.000 0.306 379 V C 0.031 176.077 176.094 -0.081 0.000 1.052 379 V CA -0.603 61.677 62.300 -0.032 0.000 0.885 379 V CB 2.110 33.914 31.823 -0.033 0.000 0.999 379 V HN 0.248 nan 8.190 nan 0.000 0.424 380 V N 3.429 123.317 119.914 -0.043 0.000 2.435 380 V HA 0.614 4.734 4.120 0.000 0.000 0.290 380 V C 0.093 176.165 176.094 -0.035 0.000 1.030 380 V CA -0.181 62.077 62.300 -0.069 0.000 0.881 380 V CB 2.019 33.809 31.823 -0.055 0.000 0.983 380 V HN 0.991 nan 8.190 nan 0.000 0.445 381 T N 6.337 120.860 114.554 -0.052 0.000 2.890 381 T HA 0.575 4.925 4.350 0.000 0.000 0.295 381 T C -0.575 174.109 174.700 -0.026 0.000 0.993 381 T CA -0.322 61.763 62.100 -0.025 0.000 0.979 381 T CB 0.872 69.724 68.868 -0.027 0.000 0.967 381 T HN 0.353 nan 8.240 nan 0.000 0.441 382 L N 2.811 124.029 121.223 -0.008 0.000 2.277 382 L HA 0.458 4.798 4.340 0.000 0.000 0.284 382 L C 1.670 178.536 176.870 -0.007 0.000 1.028 382 L CA -0.756 54.071 54.840 -0.022 0.000 0.835 382 L CB 1.157 43.192 42.059 -0.040 0.000 1.215 382 L HN 0.888 nan 8.230 nan 0.000 0.425 383 G N 2.288 111.086 108.800 -0.003 0.000 2.442 383 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 383 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 383 G C 1.376 176.298 174.900 0.035 0.000 1.141 383 G CA 0.869 45.981 45.100 0.019 0.000 0.763 383 G HN 0.811 nan 8.290 nan 0.000 0.554 384 G N 0.020 108.818 108.800 -0.004 0.000 2.559 384 G HA2 0.090 4.050 3.960 0.000 0.000 0.216 384 G HA3 0.090 4.050 3.960 0.000 0.000 0.216 384 G C 1.475 176.373 174.900 -0.004 0.000 1.126 384 G CA 0.484 45.571 45.100 -0.022 0.000 0.778 384 G HN 0.456 nan 8.290 nan 0.000 0.543 385 L N -1.504 119.731 121.223 0.020 0.000 2.749 385 L HA 0.293 4.633 4.340 0.000 0.000 0.242 385 L C 2.309 179.312 176.870 0.221 0.000 1.103 385 L CA -0.102 54.786 54.840 0.080 0.000 0.906 385 L CB 0.039 42.045 42.059 -0.088 0.000 1.228 385 L HN 0.032 nan 8.230 nan 0.000 0.517 386 K N 1.325 121.811 120.400 0.144 0.000 2.090 386 K HA -0.275 4.045 4.320 0.000 0.000 0.218 386 K C 1.936 178.600 176.600 0.107 0.000 1.055 386 K CA 2.474 58.825 56.287 0.108 0.000 0.941 386 K CB -0.075 32.468 32.500 0.071 0.000 0.722 386 K HN 0.384 nan 8.250 nan 0.000 0.458 387 S N -2.046 113.722 115.700 0.113 0.000 2.575 387 S HA 0.001 4.472 4.470 0.000 0.000 0.215 387 S C 0.952 175.461 174.600 -0.152 0.000 0.966 387 S CA -0.125 58.045 58.200 -0.051 0.000 0.911 387 S CB -0.105 63.011 63.200 -0.140 0.000 0.780 387 S HN 0.419 nan 8.310 nan 0.000 0.514 388 W N 0.813 122.122 121.300 0.016 0.000 2.975 388 W HA 0.521 5.181 4.660 0.000 0.000 0.316 388 W C 1.477 178.027 176.519 0.051 0.000 1.131 388 W CA -0.660 56.700 57.345 0.024 0.000 1.624 388 W CB -0.063 29.407 29.460 0.017 0.000 1.038 388 W HN 0.158 nan 8.180 nan 0.000 0.571 389 L N 0.498 121.879 121.223 0.264 0.000 2.012 389 L HA -0.281 4.059 4.340 0.000 0.000 0.210 389 L C 2.719 179.684 176.870 0.159 0.000 1.073 389 L CA 2.044 57.016 54.840 0.220 0.000 0.748 389 L CB -1.125 41.038 42.059 0.173 0.000 0.891 389 L HN 0.038 nan 8.230 nan 0.000 0.431 390 S N -1.332 114.429 115.700 0.101 0.000 2.383 390 S HA -0.209 4.261 4.470 0.000 0.000 0.229 390 S C 1.902 176.547 174.600 0.075 0.000 1.030 390 S CA 1.834 60.073 58.200 0.065 0.000 1.002 390 S CB -0.884 62.331 63.200 0.025 0.000 0.829 390 S HN 0.396 nan 8.310 nan 0.000 0.467 391 T N 2.835 117.445 114.554 0.093 0.000 2.737 391 T HA 0.125 4.475 4.350 0.000 0.000 0.265 391 T C 1.796 176.580 174.700 0.140 0.000 1.038 391 T CA 1.505 63.669 62.100 0.107 0.000 1.144 391 T CB -0.521 68.424 68.868 0.129 0.000 0.866 391 T HN 0.422 nan 8.240 nan 0.000 0.434 392 I N 0.921 121.608 120.570 0.195 0.000 2.163 392 I HA -0.186 3.984 4.170 0.000 0.000 0.243 392 I C 2.680 178.878 176.117 0.135 0.000 1.085 392 I CA 1.322 62.737 61.300 0.193 0.000 1.347 392 I CB -0.417 37.759 38.000 0.294 0.000 1.044 392 I HN 0.096 nan 8.210 nan 0.000 0.408 393 R N 0.227 120.800 120.500 0.122 0.000 2.276 393 R HA -0.227 4.113 4.340 0.000 0.000 0.243 393 R C 2.194 178.530 176.300 0.060 0.000 1.161 393 R CA 1.144 57.292 56.100 0.081 0.000 1.007 393 R CB -0.347 29.994 30.300 0.069 0.000 0.867 393 R HN 0.248 nan 8.270 nan 0.000 0.472 394 R N 0.721 121.259 120.500 0.064 0.000 2.237 394 R HA 0.008 4.348 4.340 0.000 0.000 0.195 394 R C 0.642 176.970 176.300 0.045 0.000 0.956 394 R CA 0.275 56.404 56.100 0.048 0.000 1.029 394 R CB -0.059 30.268 30.300 0.046 0.000 0.972 394 R HN 0.335 nan 8.270 nan 0.000 0.493 395 C N -0.367 118.966 119.300 0.055 0.000 2.745 395 C HA 0.227 4.687 4.460 0.000 0.000 0.387 395 C C 1.846 176.862 174.990 0.042 0.000 1.312 395 C CA -0.747 58.304 59.018 0.054 0.000 2.204 395 C CB 0.713 28.490 27.740 0.062 0.000 2.686 395 C HN 0.633 nan 8.230 nan 0.000 0.705 396 R N 1.288 121.815 120.500 0.045 0.000 2.073 396 R HA -0.021 4.319 4.340 0.000 0.000 0.234 396 R C 0.447 176.767 176.300 0.032 0.000 1.134 396 R CA 1.780 57.902 56.100 0.037 0.000 0.952 396 R CB 0.062 30.390 30.300 0.047 0.000 0.850 396 R HN 0.960 nan 8.270 nan 0.000 0.433 397 R N -1.597 118.924 120.500 0.035 0.000 2.712 397 R HA 0.386 4.726 4.340 0.000 0.000 0.272 397 R C -1.481 174.817 176.300 -0.003 0.000 1.032 397 R CA -0.737 55.372 56.100 0.014 0.000 0.874 397 R CB 0.608 30.919 30.300 0.019 0.000 1.256 397 R HN -0.032 nan 8.270 nan 0.000 0.468 398 I N 1.684 122.223 120.570 -0.052 0.000 2.404 398 I HA 0.484 4.654 4.170 0.000 0.000 0.293 398 I C -0.548 175.479 176.117 -0.150 0.000 0.992 398 I CA -0.885 60.346 61.300 -0.114 0.000 1.149 398 I CB 1.628 39.504 38.000 -0.206 0.000 1.315 398 I HN 0.447 nan 8.210 nan 0.000 0.446 399 I N 6.626 127.090 120.570 -0.177 0.000 2.389 399 I HA 0.396 4.566 4.170 0.000 0.000 0.288 399 I C -0.421 175.482 176.117 -0.356 0.000 0.999 399 I CA -0.453 60.715 61.300 -0.221 0.000 1.129 399 I CB 1.481 39.370 38.000 -0.185 0.000 1.288 399 I HN 0.396 nan 8.210 nan 0.000 0.444 400 M N 7.152 126.547 119.600 -0.341 0.000 2.157 400 M HA 0.554 5.034 4.480 0.000 0.000 0.354 400 M C -0.762 175.315 176.300 -0.372 0.000 1.170 400 M CA -0.150 54.926 55.300 -0.372 0.000 1.060 400 M CB 1.401 33.812 32.600 -0.316 0.000 1.615 400 M HN 0.419 nan 8.290 nan 0.000 0.460 401 I N 2.704 122.980 120.570 -0.489 0.000 2.499 401 I HA 0.858 5.028 4.170 0.000 0.000 0.288 401 I C -0.504 175.501 176.117 -0.187 0.000 1.048 401 I CA -0.468 60.571 61.300 -0.435 0.000 1.062 401 I CB 1.935 39.459 38.000 -0.795 0.000 1.238 401 I HN 0.854 nan 8.210 nan 0.000 0.426 402 A N 4.438 127.238 122.820 -0.034 0.000 2.540 402 A HA 0.792 5.112 4.320 0.000 0.000 0.291 402 A C -1.749 175.863 177.584 0.046 0.000 1.083 402 A CA -0.497 51.565 52.037 0.042 0.000 0.650 402 A CB 1.399 20.427 19.000 0.047 0.000 1.292 402 A HN 0.652 nan 8.150 nan 0.000 0.435 403 C N -0.099 119.216 119.300 0.026 0.000 2.529 403 C HA 0.901 5.361 4.460 0.000 0.000 0.329 403 C C 1.371 176.339 174.990 -0.037 0.000 1.194 403 C CA 0.664 59.661 59.018 -0.035 0.000 1.779 403 C CB 0.612 28.333 27.740 -0.032 0.000 2.322 403 C HN 2.578 nan 8.230 nan 0.000 0.500 404 G N 2.469 111.199 108.800 -0.117 0.000 2.596 404 G HA2 -0.298 3.662 3.960 0.000 0.000 0.295 404 G HA3 -0.298 3.662 3.960 0.000 0.000 0.295 404 G C 0.903 175.662 174.900 -0.235 0.000 1.240 404 G CA 0.748 45.754 45.100 -0.156 0.000 0.985 404 G HN 0.775 nan 8.290 nan 0.000 0.555 405 T N 0.875 115.367 114.554 -0.103 0.000 2.849 405 T HA -0.041 4.310 4.350 0.000 0.000 0.270 405 T C 2.738 177.524 174.700 0.142 0.000 1.066 405 T CA 2.199 64.314 62.100 0.025 0.000 1.130 405 T CB -0.357 68.568 68.868 0.096 0.000 0.864 405 T HN 0.526 nan 8.240 nan 0.000 0.481 406 S N 0.299 116.051 115.700 0.087 0.000 2.402 406 S HA -0.064 4.406 4.470 0.000 0.000 0.229 406 S C 1.652 176.294 174.600 0.070 0.000 1.021 406 S CA 0.676 58.932 58.200 0.094 0.000 0.974 406 S CB -0.407 62.832 63.200 0.064 0.000 0.800 406 S HN 0.678 nan 8.310 nan 0.000 0.484 407 Y N 2.164 122.410 120.300 -0.090 0.000 2.181 407 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 407 Y C 2.047 177.936 175.900 -0.019 0.000 1.146 407 Y CA 1.805 59.842 58.100 -0.106 0.000 1.164 407 Y CB -0.700 37.656 38.460 -0.174 0.000 0.982 407 Y HN 0.427 nan 8.280 nan 0.000 0.515 408 H N -1.047 118.021 119.070 -0.004 0.000 2.387 408 H HA -0.143 4.414 4.556 0.000 0.000 0.299 408 H C 2.522 177.875 175.328 0.041 0.000 1.090 408 H CA 1.317 57.335 56.048 -0.049 0.000 1.332 408 H CB -0.143 29.657 29.762 0.063 0.000 1.386 408 H HN 0.469 nan 8.280 nan 0.000 0.516 409 S N -0.000 115.833 115.700 0.222 0.000 2.419 409 S HA -0.173 4.297 4.470 0.000 0.000 0.233 409 S C 2.220 176.714 174.600 -0.176 0.000 1.016 409 S CA 1.160 59.317 58.200 -0.073 0.000 0.974 409 S CB -0.674 62.450 63.200 -0.126 0.000 0.786 409 S HN 0.438 nan 8.310 nan 0.000 0.492 410 C N 1.253 120.460 119.300 -0.155 0.000 2.476 410 C HA 0.238 4.698 4.460 0.000 0.000 0.278 410 C C 2.690 177.539 174.990 -0.234 0.000 1.274 410 C CA 0.342 59.238 59.018 -0.204 0.000 1.713 410 C CB -1.547 26.059 27.740 -0.223 0.000 2.039 410 C HN 0.589 nan 8.230 nan 0.000 0.484 411 L N 1.299 122.345 121.223 -0.295 0.000 2.079 411 L HA -0.180 4.160 4.340 0.000 0.000 0.210 411 L C 2.824 179.604 176.870 -0.151 0.000 1.081 411 L CA 1.686 56.389 54.840 -0.227 0.000 0.752 411 L CB -0.778 41.134 42.059 -0.245 0.000 0.896 411 L HN 0.344 nan 8.230 nan 0.000 0.433 412 A N -0.413 122.293 122.820 -0.189 0.000 2.121 412 A HA -0.149 4.171 4.320 0.000 0.000 0.218 412 A C 2.111 179.468 177.584 -0.379 0.000 1.154 412 A CA 1.965 53.833 52.037 -0.281 0.000 0.679 412 A CB -0.598 18.132 19.000 -0.450 0.000 0.795 412 A HN 0.543 nan 8.150 nan 0.000 0.458 413 T N -4.661 109.718 114.554 -0.290 0.000 3.040 413 T HA 0.197 4.547 4.350 0.000 0.000 0.266 413 T C 1.540 176.273 174.700 0.054 0.000 1.005 413 T CA 0.297 62.310 62.100 -0.146 0.000 0.906 413 T CB -0.058 68.746 68.868 -0.106 0.000 1.082 413 T HN 0.413 nan 8.240 nan 0.000 0.531 414 R N 1.511 122.003 120.500 -0.013 0.000 2.091 414 R HA -0.095 4.245 4.340 0.000 0.000 0.238 414 R C 2.486 178.823 176.300 0.062 0.000 1.136 414 R CA 1.809 57.909 56.100 -0.001 0.000 0.959 414 R CB -0.617 29.644 30.300 -0.065 0.000 0.856 414 R HN 0.406 nan 8.270 nan 0.000 0.437 415 S N 0.291 116.019 115.700 0.046 0.000 2.356 415 S HA -0.155 4.315 4.470 0.000 0.000 0.223 415 S C 1.918 176.575 174.600 0.094 0.000 1.032 415 S CA 1.310 59.531 58.200 0.035 0.000 1.005 415 S CB -0.246 62.919 63.200 -0.058 0.000 0.867 415 S HN 0.381 nan 8.310 nan 0.000 0.449 416 I N 0.641 121.296 120.570 0.142 0.000 2.394 416 I HA 0.051 4.221 4.170 0.000 0.000 0.251 416 I C 1.727 177.827 176.117 -0.028 0.000 1.136 416 I CA 1.041 62.383 61.300 0.068 0.000 1.425 416 I CB -0.591 37.426 38.000 0.028 0.000 1.079 416 I HN 0.312 nan 8.210 nan 0.000 0.425 417 F N 1.374 121.283 119.950 -0.068 0.000 2.069 417 F HA -0.267 4.261 4.527 0.000 0.000 0.298 417 F C 2.466 178.216 175.800 -0.083 0.000 1.113 417 F CA 2.256 60.188 58.000 -0.113 0.000 1.214 417 F CB -0.539 38.365 39.000 -0.161 0.000 0.978 417 F HN 0.156 nan 8.300 nan 0.000 0.474 418 E N -0.420 119.867 120.200 0.145 0.000 2.058 418 E HA -0.277 4.073 4.350 0.000 0.000 0.194 418 E C 2.119 178.741 176.600 0.037 0.000 0.997 418 E CA 1.449 57.889 56.400 0.066 0.000 0.801 418 E CB -0.414 29.305 29.700 0.033 0.000 0.746 418 E HN 0.527 nan 8.360 nan 0.000 0.450 419 E N 1.105 121.325 120.200 0.032 0.000 2.051 419 E HA -0.198 4.152 4.350 0.000 0.000 0.192 419 E C 2.146 178.755 176.600 0.016 0.000 0.991 419 E CA 0.899 57.315 56.400 0.026 0.000 0.799 419 E CB -0.000 29.725 29.700 0.043 0.000 0.748 419 E HN 0.225 nan 8.360 nan 0.000 0.449 420 L N 0.294 121.512 121.223 -0.009 0.000 2.109 420 L HA -0.080 4.261 4.340 0.000 0.000 0.207 420 L C 2.776 179.646 176.870 -0.001 0.000 1.086 420 L CA 1.601 56.436 54.840 -0.009 0.000 0.760 420 L CB -0.340 41.675 42.059 -0.073 0.000 0.910 420 L HN 0.354 nan 8.230 nan 0.000 0.437 421 T N -4.973 109.576 114.554 -0.008 0.000 3.015 421 T HA 0.059 4.409 4.350 0.000 0.000 0.250 421 T C 0.795 175.507 174.700 0.020 0.000 1.057 421 T CA 0.040 62.146 62.100 0.009 0.000 1.066 421 T CB 0.141 69.023 68.868 0.023 0.000 0.959 421 T HN 0.330 nan 8.240 nan 0.000 0.488 422 E N 0.769 120.982 120.200 0.021 0.000 2.722 422 E HA -0.154 4.196 4.350 0.000 0.000 0.265 422 E C -0.592 176.019 176.600 0.018 0.000 1.081 422 E CA 0.342 56.753 56.400 0.018 0.000 0.781 422 E CB -1.833 27.874 29.700 0.012 0.000 1.372 422 E HN 0.677 nan 8.360 nan 0.000 0.423 423 I N 0.604 121.190 120.570 0.026 0.000 2.392 423 I HA 0.281 4.451 4.170 0.000 0.000 0.295 423 I C -2.048 174.076 176.117 0.011 0.000 0.985 423 I CA -2.458 58.854 61.300 0.020 0.000 1.221 423 I CB 1.017 39.032 38.000 0.025 0.000 1.366 423 I HN -0.256 nan 8.210 nan 0.000 0.467 424 P HA 0.069 nan 4.420 nan 0.000 0.265 424 P C -1.029 176.252 177.300 -0.031 0.000 1.193 424 P CA 0.027 63.122 63.100 -0.008 0.000 0.765 424 P CB 0.542 32.241 31.700 -0.002 0.000 0.823 425 V N 2.960 122.846 119.914 -0.046 0.000 2.483 425 V HA 0.420 4.540 4.120 0.000 0.000 0.297 425 V C 0.071 176.111 176.094 -0.089 0.000 1.027 425 V CA -0.439 61.799 62.300 -0.104 0.000 0.855 425 V CB 1.731 33.471 31.823 -0.139 0.000 0.995 425 V HN 0.655 nan 8.190 nan 0.000 0.424 426 S N 3.955 119.598 115.700 -0.095 0.000 2.621 426 S HA 0.869 5.340 4.470 0.000 0.000 0.302 426 S C -0.840 173.698 174.600 -0.103 0.000 1.093 426 S CA -0.829 57.330 58.200 -0.067 0.000 1.017 426 S CB 2.195 65.383 63.200 -0.020 0.000 1.077 426 S HN 0.402 nan 8.310 nan 0.000 0.517 427 V N 2.029 121.908 119.914 -0.059 0.000 2.407 427 V HA 0.512 4.632 4.120 0.000 0.000 0.291 427 V C -0.625 175.517 176.094 0.080 0.000 1.018 427 V CA -0.503 61.762 62.300 -0.059 0.000 0.842 427 V CB 1.337 33.090 31.823 -0.118 0.000 0.996 427 V HN 0.909 nan 8.190 nan 0.000 0.426 428 E N 3.299 123.530 120.200 0.051 0.000 2.212 428 E HA 0.444 4.794 4.350 0.000 0.000 0.268 428 E C -0.995 175.663 176.600 0.097 0.000 0.902 428 E CA -1.050 55.400 56.400 0.084 0.000 0.779 428 E CB 3.178 32.850 29.700 -0.045 0.000 1.172 428 E HN 0.469 nan 8.360 nan 0.000 0.409 429 L N 2.266 123.461 121.223 -0.047 0.000 2.319 429 L HA 0.194 4.534 4.340 0.000 0.000 0.280 429 L C 1.193 178.009 176.870 -0.089 0.000 1.099 429 L CA 0.399 55.076 54.840 -0.272 0.000 0.828 429 L CB 0.934 42.674 42.059 -0.533 0.000 1.150 429 L HN 0.752 nan 8.230 nan 0.000 0.442 430 A N 3.123 125.905 122.820 -0.063 0.000 1.903 430 A HA -0.252 4.068 4.320 0.000 0.000 0.219 430 A C 2.207 179.823 177.584 0.053 0.000 1.191 430 A CA 2.391 54.434 52.037 0.009 0.000 0.638 430 A CB -1.029 17.985 19.000 0.023 0.000 0.823 430 A HN 0.977 nan 8.150 nan 0.000 0.451 431 S N -0.273 115.420 115.700 -0.013 0.000 2.368 431 S HA -0.197 4.273 4.470 0.000 0.000 0.224 431 S C 1.680 176.269 174.600 -0.019 0.000 1.029 431 S CA 1.616 59.806 58.200 -0.017 0.000 0.988 431 S CB -0.588 62.586 63.200 -0.044 0.000 0.838 431 S HN 0.594 nan 8.310 nan 0.000 0.462 432 D N 0.707 121.092 120.400 -0.027 0.000 2.144 432 D HA -0.098 4.542 4.640 0.000 0.000 0.200 432 D C 1.657 177.961 176.300 0.007 0.000 0.978 432 D CA 0.993 54.979 54.000 -0.024 0.000 0.833 432 D CB -0.466 40.310 40.800 -0.041 0.000 0.961 432 D HN 0.401 nan 8.370 nan 0.000 0.470 433 F N 0.683 120.560 119.950 -0.121 0.000 2.126 433 F HA -0.131 4.396 4.527 0.000 0.000 0.299 433 F C 1.831 177.493 175.800 -0.230 0.000 1.096 433 F CA 1.369 59.280 58.000 -0.148 0.000 1.255 433 F CB -0.260 38.657 39.000 -0.139 0.000 0.997 433 F HN 0.007 nan 8.300 nan 0.000 0.479 434 L N -0.012 121.108 121.223 -0.172 0.000 2.093 434 L HA -0.193 4.147 4.340 0.000 0.000 0.208 434 L C 2.166 178.887 176.870 -0.247 0.000 1.085 434 L CA 1.278 55.921 54.840 -0.329 0.000 0.755 434 L CB -0.826 41.160 42.059 -0.122 0.000 0.904 434 L HN 0.066 nan 8.230 nan 0.000 0.435 435 D N 0.190 120.504 120.400 -0.143 0.000 2.123 435 D HA -0.166 4.474 4.640 0.000 0.000 0.196 435 D C 2.222 178.450 176.300 -0.120 0.000 0.992 435 D CA 1.180 55.117 54.000 -0.105 0.000 0.833 435 D CB -0.168 40.592 40.800 -0.067 0.000 0.954 435 D HN 0.300 nan 8.370 nan 0.000 0.455 436 R N 0.196 120.602 120.500 -0.156 0.000 2.276 436 R HA 0.145 4.485 4.340 0.000 0.000 0.203 436 R C 0.307 176.500 176.300 -0.178 0.000 1.017 436 R CA -0.045 55.970 56.100 -0.140 0.000 1.010 436 R CB 0.181 30.409 30.300 -0.121 0.000 0.900 436 R HN 0.084 nan 8.270 nan 0.000 0.469 437 R N 1.234 121.562 120.500 -0.285 0.000 3.333 437 R HA -0.123 4.217 4.340 0.000 0.000 0.256 437 R C -0.389 175.779 176.300 -0.220 0.000 1.010 437 R CA 0.520 56.468 56.100 -0.253 0.000 0.680 437 R CB -1.978 28.291 30.300 -0.053 0.000 1.102 437 R HN 0.113 nan 8.270 nan 0.000 0.440 438 S N 1.270 116.673 115.700 -0.494 0.000 2.525 438 S HA 0.193 4.663 4.470 0.000 0.000 0.285 438 S C -1.836 172.700 174.600 -0.106 0.000 1.283 438 S CA -1.068 56.951 58.200 -0.300 0.000 1.072 438 S CB 0.673 63.642 63.200 -0.385 0.000 0.867 438 S HN 0.090 nan 8.310 nan 0.000 0.492 439 P HA 0.224 nan 4.420 nan 0.000 0.268 439 P C -1.158 176.092 177.300 -0.084 0.000 1.204 439 P CA -0.243 62.827 63.100 -0.051 0.000 0.768 439 P CB 0.621 32.419 31.700 0.164 0.000 0.842 440 V N 4.190 123.849 119.914 -0.424 0.000 2.789 440 V HA 0.569 4.689 4.120 0.000 0.000 0.311 440 V C -0.437 175.237 176.094 -0.700 0.000 1.073 440 V CA -0.262 61.906 62.300 -0.219 0.000 0.921 440 V CB 1.576 33.498 31.823 0.165 0.000 1.009 440 V HN 0.388 nan 8.190 nan 0.000 0.426 441 F N 1.341 121.346 119.950 0.092 0.000 2.706 441 F HA 0.547 5.074 4.527 0.000 0.000 0.328 441 F C 1.186 177.023 175.800 0.060 0.000 1.123 441 F CA -0.925 57.110 58.000 0.057 0.000 0.978 441 F CB 1.376 40.402 39.000 0.044 0.000 1.404 441 F HN 0.437 nan 8.300 nan 0.000 0.497 442 R N 0.610 121.271 120.500 0.268 0.000 2.105 442 R HA -0.160 4.180 4.340 0.000 0.000 0.239 442 R C 0.734 177.115 176.300 0.134 0.000 1.135 442 R CA 2.367 58.560 56.100 0.155 0.000 0.967 442 R CB -0.499 29.874 30.300 0.122 0.000 0.861 442 R HN 0.747 nan 8.270 nan 0.000 0.442 443 D N -0.279 120.213 120.400 0.153 0.000 2.328 443 D HA -0.004 4.636 4.640 0.000 0.000 0.226 443 D C -0.632 175.737 176.300 0.115 0.000 1.066 443 D CA -0.012 54.054 54.000 0.111 0.000 0.861 443 D CB -0.144 40.703 40.800 0.079 0.000 0.912 443 D HN 0.105 nan 8.370 nan 0.000 0.521 444 D N 0.264 120.748 120.400 0.140 0.000 2.210 444 D HA 0.257 4.897 4.640 0.000 0.000 0.249 444 D C -0.259 176.096 176.300 0.092 0.000 1.062 444 D CA -0.047 54.022 54.000 0.115 0.000 0.891 444 D CB 1.633 42.518 40.800 0.142 0.000 1.186 444 D HN -0.153 nan 8.370 nan 0.000 0.432 445 T N 1.566 116.157 114.554 0.061 0.000 2.756 445 T HA 0.318 4.668 4.350 0.000 0.000 0.290 445 T C -0.261 174.439 174.700 0.000 0.000 0.985 445 T CA -0.391 61.744 62.100 0.060 0.000 0.955 445 T CB 0.298 69.211 68.868 0.074 0.000 0.930 445 T HN 0.335 nan 8.240 nan 0.000 0.451 446 C N 4.075 123.381 119.300 0.010 0.000 2.303 446 C HA 0.640 5.100 4.460 0.000 0.000 0.326 446 C C 0.337 175.188 174.990 -0.232 0.000 1.285 446 C CA -0.920 57.995 59.018 -0.171 0.000 1.675 446 C CB 0.063 27.756 27.740 -0.077 0.000 2.289 446 C HN 0.645 nan 8.230 nan 0.000 0.512 447 V N 4.212 123.870 119.914 -0.425 0.000 2.357 447 V HA 0.443 4.563 4.120 0.000 0.000 0.284 447 V C -0.589 175.221 176.094 -0.473 0.000 1.018 447 V CA -0.196 61.954 62.300 -0.250 0.000 0.841 447 V CB 0.666 32.425 31.823 -0.105 0.000 0.991 447 V HN 0.694 nan 8.190 nan 0.000 0.437 448 F N 3.753 123.660 119.950 -0.072 0.000 2.426 448 F HA 0.619 5.146 4.527 0.000 0.000 0.348 448 F C 0.083 175.847 175.800 -0.059 0.000 1.124 448 F CA -0.767 57.185 58.000 -0.080 0.000 1.008 448 F CB 1.934 40.884 39.000 -0.083 0.000 1.139 448 F HN 0.179 nan 8.300 nan 0.000 0.452 449 V N 2.658 122.618 119.914 0.077 0.000 2.417 449 V HA 0.683 4.804 4.120 0.000 0.000 0.291 449 V C -0.468 175.665 176.094 0.066 0.000 1.024 449 V CA -0.485 61.846 62.300 0.052 0.000 0.861 449 V CB 1.603 33.434 31.823 0.014 0.000 0.985 449 V HN 0.750 nan 8.190 nan 0.000 0.436 450 S N 2.959 118.694 115.700 0.058 0.000 2.592 450 S HA 0.369 4.839 4.470 0.000 0.000 0.275 450 S C 0.086 174.712 174.600 0.043 0.000 1.169 450 S CA -0.446 57.784 58.200 0.050 0.000 0.958 450 S CB 2.140 65.368 63.200 0.046 0.000 1.095 450 S HN 0.685 nan 8.310 nan 0.000 0.471 451 Q N 2.639 122.463 119.800 0.041 0.000 2.020 451 Q HA -0.003 4.337 4.340 0.000 0.000 0.198 451 Q C 2.133 178.148 176.000 0.025 0.000 0.974 451 Q CA 2.643 58.468 55.803 0.037 0.000 0.829 451 Q CB -0.282 28.480 28.738 0.040 0.000 0.894 451 Q HN 0.854 nan 8.270 nan 0.000 0.433 452 S N -1.607 114.102 115.700 0.016 0.000 2.406 452 S HA 0.055 4.525 4.470 0.000 0.000 0.228 452 S C 1.627 176.229 174.600 0.003 0.000 1.020 452 S CA 0.826 59.029 58.200 0.004 0.000 0.965 452 S CB -0.457 62.742 63.200 -0.002 0.000 0.798 452 S HN 0.671 nan 8.310 nan 0.000 0.488 453 G N 0.959 109.764 108.800 0.008 0.000 2.155 453 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 453 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 453 G C 0.440 175.329 174.900 -0.018 0.000 0.983 453 G CA 0.537 45.637 45.100 -0.000 0.000 0.676 453 G HN 0.570 nan 8.290 nan 0.000 0.528 454 E N -0.258 119.933 120.200 -0.014 0.000 2.676 454 E HA 0.084 4.434 4.350 0.000 0.000 0.225 454 E C 0.468 177.058 176.600 -0.018 0.000 0.944 454 E CA 0.231 56.619 56.400 -0.021 0.000 1.156 454 E CB 0.433 30.122 29.700 -0.019 0.000 1.117 454 E HN 0.394 nan 8.360 nan 0.000 0.523 455 T N 1.823 116.370 114.554 -0.011 0.000 2.829 455 T HA 0.134 4.485 4.350 0.000 0.000 0.293 455 T C 1.464 176.157 174.700 -0.011 0.000 0.970 455 T CA 0.528 62.623 62.100 -0.008 0.000 1.168 455 T CB 1.362 70.229 68.868 -0.001 0.000 0.911 455 T HN 0.132 nan 8.240 nan 0.000 0.535 456 A N 3.700 126.513 122.820 -0.011 0.000 1.892 456 A HA -0.161 4.159 4.320 0.000 0.000 0.218 456 A C 2.116 179.697 177.584 -0.005 0.000 1.188 456 A CA 1.538 53.568 52.037 -0.011 0.000 0.631 456 A CB -0.388 18.607 19.000 -0.009 0.000 0.822 456 A HN 0.783 nan 8.150 nan 0.000 0.447 457 D N -0.382 120.018 120.400 -0.000 0.000 2.178 457 D HA -0.049 4.591 4.640 0.000 0.000 0.202 457 D C 2.256 178.576 176.300 0.034 0.000 0.974 457 D CA 1.397 55.404 54.000 0.012 0.000 0.841 457 D CB -0.212 40.589 40.800 0.002 0.000 0.953 457 D HN 0.404 nan 8.370 nan 0.000 0.478 458 S N 0.387 116.105 115.700 0.030 0.000 2.368 458 S HA -0.037 4.433 4.470 0.000 0.000 0.224 458 S C 2.200 176.784 174.600 -0.026 0.000 1.029 458 S CA 0.379 58.614 58.200 0.058 0.000 0.988 458 S CB 0.010 63.248 63.200 0.063 0.000 0.838 458 S HN 0.264 nan 8.310 nan 0.000 0.462 459 I N 1.404 121.943 120.570 -0.053 0.000 2.252 459 I HA -0.164 4.006 4.170 0.000 0.000 0.245 459 I C 2.039 178.116 176.117 -0.068 0.000 1.102 459 I CA 1.024 62.264 61.300 -0.100 0.000 1.385 459 I CB -0.367 37.589 38.000 -0.073 0.000 1.064 459 I HN 0.227 nan 8.210 nan 0.000 0.414 460 L N 0.478 121.696 121.223 -0.008 0.000 2.046 460 L HA -0.204 4.136 4.340 0.000 0.000 0.208 460 L C 2.866 179.796 176.870 0.100 0.000 1.077 460 L CA 1.376 56.238 54.840 0.036 0.000 0.747 460 L CB -0.713 41.369 42.059 0.038 0.000 0.896 460 L HN 0.247 nan 8.230 nan 0.000 0.432 461 A N -0.079 122.818 122.820 0.128 0.000 1.902 461 A HA -0.221 4.099 4.320 0.000 0.000 0.217 461 A C 2.186 179.935 177.584 0.275 0.000 1.181 461 A CA 1.517 53.724 52.037 0.284 0.000 0.623 461 A CB -0.689 18.488 19.000 0.295 0.000 0.818 461 A HN 0.305 nan 8.150 nan 0.000 0.443 462 L N -0.295 120.846 121.223 -0.138 0.000 1.990 462 L HA -0.235 4.105 4.340 0.000 0.000 0.213 462 L C 2.414 179.194 176.870 -0.149 0.000 1.072 462 L CA 2.374 56.861 54.840 -0.589 0.000 0.755 462 L CB -0.844 40.694 42.059 -0.868 0.000 0.889 462 L HN 0.388 nan 8.230 nan 0.000 0.432 463 Q N -1.473 118.288 119.800 -0.065 0.000 2.135 463 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 463 Q C 2.206 178.262 176.000 0.093 0.000 0.981 463 Q CA 2.111 57.914 55.803 -0.001 0.000 0.856 463 Q CB -0.720 28.017 28.738 -0.000 0.000 0.902 463 Q HN 0.701 nan 8.270 nan 0.000 0.425 464 Y N 0.402 120.729 120.300 0.046 0.000 2.145 464 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 464 Y C 2.471 178.431 175.900 0.101 0.000 1.145 464 Y CA 1.554 59.700 58.100 0.077 0.000 1.148 464 Y CB -0.425 38.121 38.460 0.144 0.000 0.981 464 Y HN 0.119 nan 8.280 nan 0.000 0.507 465 C N 0.129 119.687 119.300 0.430 0.000 2.429 465 C HA -0.147 4.313 4.460 0.000 0.000 0.277 465 C C 2.793 177.875 174.990 0.153 0.000 1.262 465 C CA 1.043 60.254 59.018 0.321 0.000 1.733 465 C CB -1.490 26.530 27.740 0.466 0.000 2.010 465 C HN 0.598 nan 8.230 nan 0.000 0.483 466 L N 0.681 121.964 121.223 0.100 0.000 2.017 466 L HA -0.195 4.145 4.340 0.000 0.000 0.208 466 L C 2.744 179.635 176.870 0.034 0.000 1.073 466 L CA 1.863 56.739 54.840 0.061 0.000 0.745 466 L CB -0.750 41.291 42.059 -0.030 0.000 0.894 466 L HN 0.435 nan 8.230 nan 0.000 0.432 467 E N 0.394 120.586 120.200 -0.014 0.000 2.160 467 E HA -0.233 4.117 4.350 0.000 0.000 0.195 467 E C 2.042 178.596 176.600 -0.077 0.000 0.991 467 E CA 1.066 57.434 56.400 -0.053 0.000 0.810 467 E CB 0.150 29.795 29.700 -0.092 0.000 0.742 467 E HN 0.394 nan 8.360 nan 0.000 0.466 468 R N -1.369 119.067 120.500 -0.107 0.000 2.310 468 R HA 0.103 4.443 4.340 0.000 0.000 0.202 468 R C 1.152 177.439 176.300 -0.022 0.000 0.933 468 R CA 0.526 56.548 56.100 -0.131 0.000 1.054 468 R CB 0.617 30.749 30.300 -0.280 0.000 0.985 468 R HN 0.298 nan 8.270 nan 0.000 0.489 469 G N 0.080 108.903 108.800 0.038 0.000 2.157 469 G HA2 -0.295 3.665 3.960 0.000 0.000 0.239 469 G HA3 -0.295 3.665 3.960 0.000 0.000 0.239 469 G C 0.258 175.220 174.900 0.103 0.000 0.982 469 G CA -0.079 45.068 45.100 0.079 0.000 0.650 469 G HN 0.496 nan 8.290 nan 0.000 0.527 470 A N -0.238 122.655 122.820 0.121 0.000 2.425 470 A HA 0.650 4.970 4.320 0.000 0.000 0.242 470 A C 0.542 178.217 177.584 0.152 0.000 1.077 470 A CA 0.285 52.407 52.037 0.141 0.000 0.781 470 A CB 0.574 19.676 19.000 0.169 0.000 1.020 470 A HN 1.524 nan 8.150 nan 0.000 0.494 471 L N 2.090 123.369 121.223 0.092 0.000 2.367 471 L HA 0.496 4.837 4.340 0.000 0.000 0.275 471 L C 0.675 177.657 176.870 0.186 0.000 1.129 471 L CA 0.880 55.737 54.840 0.027 0.000 0.839 471 L CB 0.738 42.816 42.059 0.031 0.000 1.133 471 L HN 0.818 nan 8.230 nan 0.000 0.453 472 T N 2.553 117.330 114.554 0.372 0.000 2.856 472 T HA 0.791 5.141 4.350 0.000 0.000 0.283 472 T C -0.688 174.096 174.700 0.139 0.000 1.008 472 T CA -0.766 61.528 62.100 0.322 0.000 0.997 472 T CB 1.510 70.551 68.868 0.289 0.000 0.992 472 T HN 0.379 nan 8.240 nan 0.000 0.454 473 V N 1.864 121.861 119.914 0.139 0.000 2.638 473 V HA 0.796 4.916 4.120 0.000 0.000 0.306 473 V C 0.607 176.719 176.094 0.030 0.000 1.052 473 V CA -0.808 61.474 62.300 -0.029 0.000 0.885 473 V CB 1.954 33.747 31.823 -0.050 0.000 0.999 473 V HN 1.284 nan 8.190 nan 0.000 0.424 474 G N 4.369 113.115 108.800 -0.090 0.000 2.379 474 G HA2 0.699 4.660 3.960 0.000 0.000 0.327 474 G HA3 0.699 4.660 3.960 0.000 0.000 0.327 474 G C -0.841 173.993 174.900 -0.111 0.000 1.145 474 G CA -0.420 44.648 45.100 -0.053 0.000 0.905 474 G HN 0.468 nan 8.290 nan 0.000 0.466 475 I N 3.309 123.856 120.570 -0.037 0.000 2.495 475 I HA 0.284 4.454 4.170 0.000 0.000 0.277 475 I C -0.060 176.058 176.117 0.001 0.000 1.045 475 I CA -0.713 60.563 61.300 -0.040 0.000 1.135 475 I CB 0.658 38.663 38.000 0.008 0.000 1.241 475 I HN 0.332 nan 8.210 nan 0.000 0.469 476 V N 2.451 122.367 119.914 0.002 0.000 2.925 476 V HA 0.629 4.749 4.120 0.000 0.000 0.311 476 V C 0.136 176.300 176.094 0.116 0.000 1.104 476 V CA -0.686 61.649 62.300 0.058 0.000 0.954 476 V CB 2.501 34.361 31.823 0.061 0.000 1.022 476 V HN 0.468 nan 8.190 nan 0.000 0.427 477 N N 1.631 120.381 118.700 0.084 0.000 2.368 477 N HA 0.055 4.795 4.740 0.000 0.000 0.178 477 N C 0.792 176.325 175.510 0.039 0.000 1.021 477 N CA 1.102 54.191 53.050 0.066 0.000 0.875 477 N CB 0.140 38.651 38.487 0.040 0.000 1.020 477 N HN 0.810 nan 8.380 nan 0.000 0.433 478 S N 1.159 116.875 115.700 0.028 0.000 2.414 478 S HA 0.199 4.669 4.470 0.000 0.000 0.290 478 S C -0.086 174.486 174.600 -0.046 0.000 1.160 478 S CA -0.553 57.636 58.200 -0.019 0.000 1.069 478 S CB 0.843 64.034 63.200 -0.016 0.000 1.012 478 S HN 0.049 nan 8.310 nan 0.000 0.510 479 V N 3.307 123.100 119.914 -0.201 0.000 2.617 479 V HA 0.272 4.392 4.120 0.000 0.000 0.304 479 V C 1.557 177.550 176.094 -0.169 0.000 1.040 479 V CA 1.010 63.031 62.300 -0.465 0.000 1.149 479 V CB -0.101 31.383 31.823 -0.564 0.000 0.914 479 V HN 1.204 nan 8.190 nan 0.000 0.487 480 G N 3.749 112.522 108.800 -0.045 0.000 2.166 480 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 480 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 480 G C 0.390 175.287 174.900 -0.005 0.000 0.986 480 G CA 0.421 45.519 45.100 -0.003 0.000 0.683 480 G HN 1.260 nan 8.290 nan 0.000 0.527 481 S N -0.653 115.050 115.700 0.005 0.000 2.608 481 S HA 0.623 5.093 4.470 0.000 0.000 0.261 481 S C 1.641 176.231 174.600 -0.016 0.000 1.314 481 S CA 0.592 58.787 58.200 -0.008 0.000 0.992 481 S CB 1.450 64.649 63.200 -0.002 0.000 0.935 481 S HN 0.582 nan 8.310 nan 0.000 0.564 482 S N 0.894 116.575 115.700 -0.032 0.000 2.359 482 S HA -0.172 4.298 4.470 0.000 0.000 0.223 482 S C 1.989 176.543 174.600 -0.077 0.000 1.039 482 S CA 2.024 60.193 58.200 -0.053 0.000 1.042 482 S CB -0.703 62.463 63.200 -0.057 0.000 0.915 482 S HN 0.686 nan 8.310 nan 0.000 0.439 483 M N 0.955 120.508 119.600 -0.077 0.000 2.159 483 M HA -0.089 4.391 4.480 0.000 0.000 0.263 483 M C 2.527 178.769 176.300 -0.096 0.000 1.063 483 M CA 1.216 56.449 55.300 -0.113 0.000 1.110 483 M CB -0.538 32.009 32.600 -0.087 0.000 1.374 483 M HN 0.353 nan 8.290 nan 0.000 0.411 484 S N 0.589 116.269 115.700 -0.034 0.000 2.356 484 S HA -0.114 4.356 4.470 0.000 0.000 0.223 484 S C 1.974 176.548 174.600 -0.044 0.000 1.032 484 S CA 1.208 59.403 58.200 -0.009 0.000 1.005 484 S CB -0.060 63.253 63.200 0.188 0.000 0.867 484 S HN 0.418 nan 8.310 nan 0.000 0.449 485 R N 0.337 120.816 120.500 -0.036 0.000 2.073 485 R HA -0.029 4.311 4.340 0.000 0.000 0.234 485 R C 2.689 178.927 176.300 -0.103 0.000 1.134 485 R CA 1.788 57.857 56.100 -0.052 0.000 0.952 485 R CB -0.386 29.889 30.300 -0.042 0.000 0.850 485 R HN 0.570 nan 8.270 nan 0.000 0.433 486 Q N 0.214 119.933 119.800 -0.136 0.000 2.378 486 Q HA -0.018 4.322 4.340 0.000 0.000 0.205 486 Q C 0.380 176.216 176.000 -0.274 0.000 0.954 486 Q CA 0.897 56.586 55.803 -0.190 0.000 0.901 486 Q CB 0.288 28.912 28.738 -0.189 0.000 0.981 486 Q HN 0.372 nan 8.270 nan 0.000 0.483 487 T N -2.318 112.083 114.554 -0.254 0.000 2.899 487 T HA 0.077 4.427 4.350 0.000 0.000 0.295 487 T C 0.361 174.878 174.700 -0.305 0.000 1.033 487 T CA -0.407 61.532 62.100 -0.269 0.000 1.084 487 T CB 0.902 69.664 68.868 -0.176 0.000 0.979 487 T HN 0.153 nan 8.240 nan 0.000 0.532 488 H N 0.148 119.073 119.070 -0.242 0.000 2.357 488 H HA 0.168 4.724 4.556 0.000 0.000 0.301 488 H C 1.326 176.281 175.328 -0.622 0.000 1.082 488 H CA 1.627 57.459 56.048 -0.360 0.000 1.342 488 H CB -0.015 29.489 29.762 -0.430 0.000 1.389 488 H HN 0.939 nan 8.280 nan 0.000 0.511 489 C N -2.579 116.369 119.300 -0.587 0.000 3.336 489 C HA 0.931 5.391 4.460 0.000 0.000 0.339 489 C C 0.381 175.096 174.990 -0.458 0.000 1.468 489 C CA -0.121 58.482 59.018 -0.692 0.000 1.287 489 C CB 1.642 28.546 27.740 -1.393 0.000 1.682 489 C HN 0.602 nan 8.230 nan 0.000 0.451 490 G N -0.826 107.721 108.800 -0.421 0.000 2.317 490 G HA2 0.566 4.527 3.960 0.000 0.000 0.293 490 G HA3 0.566 4.527 3.960 0.000 0.000 0.293 490 G C -2.227 172.449 174.900 -0.374 0.000 1.287 490 G CA 0.131 44.998 45.100 -0.388 0.000 0.850 490 G HN 1.654 nan 8.290 nan 0.000 0.515 491 V N 0.687 120.391 119.914 -0.350 0.000 2.525 491 V HA 0.450 4.570 4.120 0.000 0.000 0.299 491 V C -0.668 175.289 176.094 -0.228 0.000 1.034 491 V CA -0.789 61.356 62.300 -0.258 0.000 0.863 491 V CB 1.359 33.068 31.823 -0.190 0.000 0.999 491 V HN 0.765 nan 8.190 nan 0.000 0.423 492 H N 4.250 123.286 119.070 -0.056 0.000 2.690 492 H HA 0.307 4.864 4.556 0.000 0.000 0.314 492 H C 1.417 176.730 175.328 -0.025 0.000 1.069 492 H CA -0.192 55.834 56.048 -0.036 0.000 1.436 492 H CB 1.387 31.131 29.762 -0.028 0.000 1.462 492 H HN 0.780 nan 8.280 nan 0.000 0.511 493 I N -0.402 120.229 120.570 0.103 0.000 2.928 493 I HA -0.091 4.079 4.170 0.000 0.000 0.266 493 I C -0.135 176.014 176.117 0.054 0.000 1.234 493 I CA 0.111 61.444 61.300 0.056 0.000 1.483 493 I CB 0.033 38.059 38.000 0.043 0.000 1.097 493 I HN 0.569 nan 8.210 nan 0.000 0.455 494 N N 1.326 120.064 118.700 0.063 0.000 2.740 494 N HA -0.207 4.533 4.740 0.000 0.000 0.248 494 N C 0.707 176.243 175.510 0.044 0.000 1.062 494 N CA 0.967 54.044 53.050 0.046 0.000 0.704 494 N CB -1.362 37.153 38.487 0.047 0.000 0.968 494 N HN 0.740 nan 8.380 nan 0.000 0.547 495 A N -0.490 122.354 122.820 0.039 0.000 2.195 495 A HA 0.542 4.862 4.320 0.000 0.000 0.210 495 A C 1.395 178.999 177.584 0.033 0.000 1.165 495 A CA 1.327 53.388 52.037 0.040 0.000 0.806 495 A CB 0.073 19.095 19.000 0.037 0.000 0.847 495 A HN 1.431 nan 8.150 nan 0.000 0.482 496 G N -0.465 108.348 108.800 0.023 0.000 2.756 496 G HA2 -0.050 3.910 3.960 0.000 0.000 0.678 496 G HA3 -0.050 3.910 3.960 0.000 0.000 0.678 496 G C -3.009 171.892 174.900 0.002 0.000 1.349 496 G CA -0.456 44.653 45.100 0.013 0.000 0.847 496 G HN 0.312 nan 8.290 nan 0.000 0.548 497 P HA 0.324 nan 4.420 nan 0.000 0.271 497 P C -0.477 176.802 177.300 -0.034 0.000 1.218 497 P CA 0.231 63.311 63.100 -0.033 0.000 0.780 497 P CB 0.889 32.556 31.700 -0.055 0.000 0.901 498 E N 1.681 121.855 120.200 -0.044 0.000 2.158 498 E HA 0.252 4.602 4.350 0.000 0.000 0.271 498 E C 0.460 177.003 176.600 -0.096 0.000 0.911 498 E CA -0.673 55.701 56.400 -0.043 0.000 0.767 498 E CB 1.238 30.932 29.700 -0.011 0.000 1.120 498 E HN 0.324 nan 8.360 nan 0.000 0.405 499 I N 1.133 121.613 120.570 -0.150 0.000 4.070 499 I HA 0.134 4.304 4.170 0.000 0.000 0.328 499 I C 1.209 177.289 176.117 -0.062 0.000 1.298 499 I CA 0.255 61.410 61.300 -0.242 0.000 1.173 499 I CB -0.614 36.929 38.000 -0.762 0.000 1.051 499 I HN 0.421 nan 8.210 nan 0.000 0.409 503 S N 0.585 116.299 115.700 0.024 0.000 2.505 503 S HA 0.549 5.019 4.470 0.000 0.000 0.276 503 S C 1.032 175.664 174.600 0.054 0.000 1.274 503 S CA 0.871 59.100 58.200 0.049 0.000 1.053 503 S CB 0.191 63.438 63.200 0.079 0.000 0.919 503 S HN 1.843 nan 8.310 nan 0.000 0.490 504 T N 2.701 117.290 114.554 0.059 0.000 3.429 504 T HA 0.198 4.548 4.350 0.000 0.000 0.212 504 T C 1.571 176.327 174.700 0.094 0.000 0.980 504 T CA 0.155 62.289 62.100 0.058 0.000 1.201 504 T CB -0.699 68.173 68.868 0.006 0.000 1.289 504 T HN 0.647 nan 8.240 nan 0.000 0.346 505 K N 2.145 122.577 120.400 0.053 0.000 2.280 505 K HA 0.266 4.586 4.320 0.000 0.000 0.202 505 K C 2.391 179.034 176.600 0.071 0.000 1.047 505 K CA 1.169 57.486 56.287 0.051 0.000 0.942 505 K CB -0.536 31.979 32.500 0.026 0.000 0.739 505 K HN 0.393 nan 8.250 nan 0.000 0.457 506 A N 0.985 123.857 122.820 0.086 0.000 1.930 506 A HA -0.149 4.171 4.320 0.000 0.000 0.217 506 A C 2.045 179.707 177.584 0.130 0.000 1.175 506 A CA 1.068 53.159 52.037 0.090 0.000 0.627 506 A CB -0.751 18.298 19.000 0.082 0.000 0.815 506 A HN 0.544 nan 8.150 nan 0.000 0.443 507 Y N 1.865 122.194 120.300 0.049 0.000 2.163 507 Y HA -0.221 4.329 4.550 0.000 0.000 0.288 507 Y C 2.859 178.819 175.900 0.101 0.000 1.136 507 Y CA 2.588 60.736 58.100 0.080 0.000 1.147 507 Y CB -0.665 37.843 38.460 0.080 0.000 0.987 507 Y HN 0.424 nan 8.280 nan 0.000 0.509 508 T N -2.051 112.546 114.554 0.072 0.000 2.821 508 T HA -0.178 4.173 4.350 0.000 0.000 0.267 508 T C 2.052 176.697 174.700 -0.092 0.000 1.046 508 T CA 1.491 63.536 62.100 -0.092 0.000 1.139 508 T CB -1.072 67.772 68.868 -0.040 0.000 0.871 508 T HN 0.476 nan 8.240 nan 0.000 0.454 509 S N 1.571 117.259 115.700 -0.019 0.000 2.406 509 S HA -0.111 4.359 4.470 0.000 0.000 0.228 509 S C 2.230 176.834 174.600 0.008 0.000 1.020 509 S CA 0.599 58.798 58.200 -0.002 0.000 0.965 509 S CB -0.612 62.601 63.200 0.022 0.000 0.798 509 S HN 0.582 nan 8.310 nan 0.000 0.488 510 Q N -0.292 119.510 119.800 0.003 0.000 2.050 510 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 510 Q C 2.033 178.053 176.000 0.033 0.000 0.980 510 Q CA 1.757 57.567 55.803 0.012 0.000 0.840 510 Q CB -0.398 28.340 28.738 -0.001 0.000 0.898 510 Q HN 0.694 nan 8.270 nan 0.000 0.424 511 Y N 1.205 121.373 120.300 -0.220 0.000 2.145 511 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 511 Y C 1.827 177.661 175.900 -0.110 0.000 1.145 511 Y CA 1.265 59.229 58.100 -0.226 0.000 1.148 511 Y CB -0.430 37.772 38.460 -0.430 0.000 0.981 511 Y HN 0.042 nan 8.280 nan 0.000 0.507 512 I N 0.082 120.724 120.570 0.121 0.000 2.163 512 I HA -0.361 3.809 4.170 0.000 0.000 0.243 512 I C 2.688 178.846 176.117 0.068 0.000 1.085 512 I CA 1.422 62.757 61.300 0.057 0.000 1.347 512 I CB -0.833 37.157 38.000 -0.017 0.000 1.044 512 I HN 0.276 nan 8.210 nan 0.000 0.408 513 A N 0.803 123.662 122.820 0.064 0.000 1.908 513 A HA -0.175 4.145 4.320 0.000 0.000 0.218 513 A C 2.311 179.981 177.584 0.143 0.000 1.181 513 A CA 1.508 53.587 52.037 0.070 0.000 0.627 513 A CB -0.870 18.158 19.000 0.047 0.000 0.818 513 A HN 0.388 nan 8.150 nan 0.000 0.445 514 L N -0.632 120.699 121.223 0.179 0.000 2.046 514 L HA -0.161 4.180 4.340 0.000 0.000 0.208 514 L C 2.552 179.528 176.870 0.177 0.000 1.077 514 L CA 1.094 56.114 54.840 0.300 0.000 0.747 514 L CB -0.552 41.648 42.059 0.235 0.000 0.896 514 L HN 0.253 nan 8.230 nan 0.000 0.432 515 V N -0.294 119.671 119.914 0.084 0.000 2.332 515 V HA -0.348 3.773 4.120 0.000 0.000 0.248 515 V C 2.509 178.552 176.094 -0.084 0.000 1.055 515 V CA 1.979 64.257 62.300 -0.037 0.000 1.038 515 V CB -0.455 31.385 31.823 0.030 0.000 0.651 515 V HN 0.405 nan 8.190 nan 0.000 0.450 516 M N -1.265 118.334 119.600 -0.002 0.000 2.108 516 M HA -0.186 4.294 4.480 0.000 0.000 0.261 516 M C 2.234 178.576 176.300 0.069 0.000 1.066 516 M CA 1.964 57.261 55.300 -0.005 0.000 1.107 516 M CB -0.566 32.037 32.600 0.004 0.000 1.356 516 M HN 0.425 nan 8.290 nan 0.000 0.406 517 F N 1.572 121.484 119.950 -0.064 0.000 2.095 517 F HA -0.177 4.350 4.527 0.000 0.000 0.298 517 F C 2.441 178.137 175.800 -0.173 0.000 1.104 517 F CA 1.476 59.465 58.000 -0.019 0.000 1.232 517 F CB -0.994 38.097 39.000 0.151 0.000 0.987 517 F HN 0.079 nan 8.300 nan 0.000 0.475 518 A N 0.584 123.068 122.820 -0.559 0.000 1.902 518 A HA -0.153 4.167 4.320 0.000 0.000 0.217 518 A C 2.466 179.801 177.584 -0.415 0.000 1.181 518 A CA 1.751 53.190 52.037 -0.997 0.000 0.623 518 A CB -1.155 17.048 19.000 -1.328 0.000 0.818 518 A HN 0.480 nan 8.150 nan 0.000 0.443 519 L N -0.518 120.525 121.223 -0.301 0.000 2.056 519 L HA -0.154 4.186 4.340 0.000 0.000 0.207 519 L C 2.876 179.769 176.870 0.038 0.000 1.078 519 L CA 1.449 56.120 54.840 -0.281 0.000 0.749 519 L CB -0.433 41.426 42.059 -0.334 0.000 0.901 519 L HN 0.334 nan 8.230 nan 0.000 0.433 520 S N 0.142 115.872 115.700 0.051 0.000 2.370 520 S HA -0.154 4.316 4.470 0.000 0.000 0.226 520 S C 1.942 176.621 174.600 0.132 0.000 1.033 520 S CA 1.212 59.487 58.200 0.125 0.000 1.011 520 S CB -0.338 62.961 63.200 0.166 0.000 0.852 520 S HN 0.305 nan 8.310 nan 0.000 0.457 521 L N 1.609 122.892 121.223 0.101 0.000 2.201 521 L HA -0.050 4.291 4.340 0.000 0.000 0.212 521 L C 1.924 178.826 176.870 0.055 0.000 1.105 521 L CA 1.165 56.048 54.840 0.073 0.000 0.775 521 L CB -0.446 41.606 42.059 -0.011 0.000 0.913 521 L HN 0.388 nan 8.230 nan 0.000 0.440 522 S N -1.683 114.068 115.700 0.084 0.000 2.575 522 S HA 0.027 4.497 4.470 0.000 0.000 0.237 522 S C 1.176 175.781 174.600 0.009 0.000 0.975 522 S CA -0.180 58.078 58.200 0.097 0.000 0.960 522 S CB -0.386 62.928 63.200 0.190 0.000 0.822 522 S HN 0.450 nan 8.310 nan 0.000 0.472 523 N N 1.642 120.366 118.700 0.039 0.000 2.550 523 N HA -0.059 4.681 4.740 0.000 0.000 0.186 523 N C 0.502 175.942 175.510 -0.117 0.000 1.110 523 N CA 0.885 53.898 53.050 -0.063 0.000 0.912 523 N CB -0.473 38.048 38.487 0.058 0.000 0.968 523 N HN 0.428 nan 8.380 nan 0.000 0.448 524 D N -0.731 119.621 120.400 -0.079 0.000 2.363 524 D HA 0.081 4.721 4.640 0.000 0.000 0.214 524 D C -0.723 175.529 176.300 -0.080 0.000 1.093 524 D CA -0.155 53.806 54.000 -0.066 0.000 0.837 524 D CB 0.148 40.931 40.800 -0.029 0.000 0.948 524 D HN 0.160 nan 8.370 nan 0.000 0.507 525 S N -0.020 115.607 115.700 -0.122 0.000 2.438 525 S HA 0.286 4.756 4.470 0.000 0.000 0.293 525 S C 1.445 175.979 174.600 -0.111 0.000 1.141 525 S CA -0.687 57.455 58.200 -0.096 0.000 1.080 525 S CB 0.381 63.534 63.200 -0.078 0.000 0.978 525 S HN 0.159 nan 8.310 nan 0.000 0.479 526 I N 4.236 124.765 120.570 -0.070 0.000 2.179 526 I HA -0.169 4.002 4.170 0.000 0.000 0.242 526 I C 2.634 178.722 176.117 -0.048 0.000 1.088 526 I CA 1.499 62.764 61.300 -0.058 0.000 1.357 526 I CB -0.489 37.488 38.000 -0.037 0.000 1.051 526 I HN 0.812 nan 8.210 nan 0.000 0.409 527 S N 0.803 116.483 115.700 -0.035 0.000 2.419 527 S HA -0.170 4.300 4.470 0.000 0.000 0.233 527 S C 1.961 176.553 174.600 -0.013 0.000 1.016 527 S CA 0.917 59.105 58.200 -0.018 0.000 0.974 527 S CB -0.426 62.768 63.200 -0.010 0.000 0.786 527 S HN 0.396 nan 8.310 nan 0.000 0.492 528 R N 0.472 120.955 120.500 -0.028 0.000 2.317 528 R HA 0.325 4.665 4.340 0.000 0.000 0.208 528 R C 1.887 178.180 176.300 -0.011 0.000 0.914 528 R CA 0.157 56.259 56.100 0.003 0.000 1.060 528 R CB -0.030 30.282 30.300 0.021 0.000 1.015 528 R HN 0.253 nan 8.270 nan 0.000 0.498 529 K N 0.521 120.882 120.400 -0.065 0.000 2.032 529 K HA -0.081 4.239 4.320 0.000 0.000 0.209 529 K C 1.799 178.418 176.600 0.032 0.000 1.048 529 K CA 1.904 58.153 56.287 -0.062 0.000 0.927 529 K CB -0.665 31.800 32.500 -0.059 0.000 0.712 529 K HN 0.211 nan 8.250 nan 0.000 0.441 530 G N -0.037 108.781 108.800 0.030 0.000 2.402 530 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 530 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 530 G C 1.660 176.596 174.900 0.061 0.000 1.162 530 G CA 0.948 46.073 45.100 0.041 0.000 0.777 530 G HN 0.300 nan 8.290 nan 0.000 0.539 531 R N 0.151 120.695 120.500 0.072 0.000 2.081 531 R HA -0.067 4.273 4.340 0.000 0.000 0.235 531 R C 2.213 178.569 176.300 0.092 0.000 1.131 531 R CA 1.667 57.811 56.100 0.073 0.000 0.960 531 R CB -1.139 29.206 30.300 0.074 0.000 0.856 531 R HN 0.560 nan 8.270 nan 0.000 0.436 532 H N 0.069 119.131 119.070 -0.013 0.000 2.319 532 H HA -0.138 4.418 4.556 0.000 0.000 0.297 532 H C 1.797 177.123 175.328 -0.004 0.000 1.097 532 H CA 2.105 58.143 56.048 -0.016 0.000 1.285 532 H CB 0.192 29.943 29.762 -0.020 0.000 1.368 532 H HN 0.456 nan 8.280 nan 0.000 0.495 533 E N 0.414 120.698 120.200 0.140 0.000 2.051 533 E HA -0.178 4.172 4.350 0.000 0.000 0.192 533 E C 2.235 178.867 176.600 0.054 0.000 0.991 533 E CA 0.615 57.065 56.400 0.084 0.000 0.799 533 E CB -0.075 29.664 29.700 0.065 0.000 0.748 533 E HN 0.517 nan 8.360 nan 0.000 0.449 534 E N 0.914 121.138 120.200 0.041 0.000 2.065 534 E HA -0.247 4.103 4.350 0.000 0.000 0.201 534 E C 2.115 178.719 176.600 0.006 0.000 1.016 534 E CA 1.376 57.788 56.400 0.020 0.000 0.818 534 E CB -0.109 29.599 29.700 0.015 0.000 0.749 534 E HN 0.227 nan 8.360 nan 0.000 0.453 535 I N 0.448 121.011 120.570 -0.011 0.000 2.252 535 I HA -0.253 3.918 4.170 0.000 0.000 0.245 535 I C 2.439 178.552 176.117 -0.006 0.000 1.102 535 I CA 0.775 62.054 61.300 -0.036 0.000 1.385 535 I CB -0.160 37.785 38.000 -0.092 0.000 1.064 535 I HN 0.181 nan 8.210 nan 0.000 0.414 536 I N 0.491 121.069 120.570 0.014 0.000 2.226 536 I HA -0.268 3.902 4.170 0.000 0.000 0.245 536 I C 2.475 178.702 176.117 0.183 0.000 1.100 536 I CA 1.188 62.543 61.300 0.092 0.000 1.374 536 I CB -0.330 37.709 38.000 0.066 0.000 1.057 536 I HN 0.115 nan 8.210 nan 0.000 0.413 537 K N 0.828 121.294 120.400 0.111 0.000 2.097 537 K HA -0.094 4.226 4.320 0.000 0.000 0.206 537 K C 2.120 178.724 176.600 0.005 0.000 1.049 537 K CA 1.481 57.808 56.287 0.066 0.000 0.933 537 K CB -1.027 31.495 32.500 0.037 0.000 0.717 537 K HN 0.439 nan 8.250 nan 0.000 0.442 538 G N 1.585 110.387 108.800 0.004 0.000 2.446 538 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 538 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 538 G C 1.715 176.597 174.900 -0.030 0.000 1.168 538 G CA 0.627 45.712 45.100 -0.024 0.000 0.771 538 G HN 0.182 nan 8.290 nan 0.000 0.551 539 L N -0.109 121.124 121.223 0.016 0.000 2.079 539 L HA -0.181 4.159 4.340 0.000 0.000 0.210 539 L C 3.014 179.871 176.870 -0.021 0.000 1.081 539 L CA 1.596 56.461 54.840 0.041 0.000 0.752 539 L CB -0.415 41.726 42.059 0.138 0.000 0.896 539 L HN 0.329 nan 8.230 nan 0.000 0.433 540 Q N 0.309 120.012 119.800 -0.161 0.000 2.135 540 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 540 Q C 1.931 177.728 176.000 -0.337 0.000 0.981 540 Q CA 1.637 57.030 55.803 -0.683 0.000 0.856 540 Q CB 0.131 28.326 28.738 -0.904 0.000 0.902 540 Q HN 0.443 nan 8.270 nan 0.000 0.425 541 K N -0.233 120.058 120.400 -0.182 0.000 2.418 541 K HA 0.007 4.327 4.320 0.000 0.000 0.195 541 K C 1.815 178.371 176.600 -0.074 0.000 1.035 541 K CA -0.039 56.182 56.287 -0.110 0.000 1.003 541 K CB 0.285 32.736 32.500 -0.081 0.000 0.793 541 K HN 0.226 nan 8.250 nan 0.000 0.494 542 I N 1.787 122.315 120.570 -0.071 0.000 2.163 542 I HA -0.182 3.988 4.170 0.000 0.000 0.243 542 I C -0.852 175.246 176.117 -0.032 0.000 1.085 542 I CA 1.488 62.753 61.300 -0.058 0.000 1.347 542 I CB -1.834 36.122 38.000 -0.073 0.000 1.044 542 I HN -0.007 nan 8.210 nan 0.000 0.408 543 P HA -0.184 nan 4.420 nan 0.000 0.215 543 P C 1.631 178.938 177.300 0.010 0.000 1.153 543 P CA 1.437 64.558 63.100 0.036 0.000 0.853 543 P CB 0.078 31.856 31.700 0.129 0.000 0.788 544 E N -0.300 119.899 120.200 -0.002 0.000 2.107 544 E HA -0.185 4.165 4.350 0.000 0.000 0.191 544 E C 2.081 178.672 176.600 -0.014 0.000 0.982 544 E CA 1.239 57.634 56.400 -0.009 0.000 0.809 544 E CB -0.592 29.098 29.700 -0.017 0.000 0.756 544 E HN 0.235 nan 8.360 nan 0.000 0.459 545 Q N -0.196 119.590 119.800 -0.023 0.000 2.124 545 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 545 Q C 2.229 178.214 176.000 -0.026 0.000 0.977 545 Q CA 1.378 57.166 55.803 -0.025 0.000 0.850 545 Q CB -0.097 28.620 28.738 -0.033 0.000 0.901 545 Q HN 0.401 nan 8.270 nan 0.000 0.429 546 I N 0.853 121.403 120.570 -0.032 0.000 2.226 546 I HA -0.306 3.864 4.170 0.000 0.000 0.245 546 I C 2.145 178.239 176.117 -0.039 0.000 1.100 546 I CA 1.226 62.501 61.300 -0.043 0.000 1.374 546 I CB -0.227 37.746 38.000 -0.045 0.000 1.057 546 I HN 0.151 nan 8.210 nan 0.000 0.413 547 K N 0.255 120.645 120.400 -0.016 0.000 2.044 547 K HA -0.252 4.068 4.320 0.000 0.000 0.210 547 K C 2.212 178.818 176.600 0.010 0.000 1.049 547 K CA 1.359 57.649 56.287 0.006 0.000 0.927 547 K CB -0.208 32.303 32.500 0.019 0.000 0.713 547 K HN 0.307 nan 8.250 nan 0.000 0.443 548 Q N 0.433 120.235 119.800 0.002 0.000 2.061 548 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 548 Q C 2.300 178.303 176.000 0.005 0.000 0.984 548 Q CA 1.214 57.022 55.803 0.007 0.000 0.846 548 Q CB -0.429 28.310 28.738 0.001 0.000 0.902 548 Q HN 0.159 nan 8.270 nan 0.000 0.421 549 V N 1.197 121.105 119.914 -0.011 0.000 2.490 549 V HA -0.215 3.905 4.120 0.000 0.000 0.250 549 V C 2.362 178.441 176.094 -0.024 0.000 1.061 549 V CA 1.114 63.406 62.300 -0.013 0.000 1.064 549 V CB -0.540 31.269 31.823 -0.022 0.000 0.670 549 V HN 0.277 nan 8.190 nan 0.000 0.461 550 L N -0.475 120.712 121.223 -0.060 0.000 2.353 550 L HA -0.170 4.170 4.340 0.000 0.000 0.220 550 L C 2.353 179.259 176.870 0.059 0.000 1.133 550 L CA 1.320 56.092 54.840 -0.113 0.000 0.798 550 L CB -0.536 41.376 42.059 -0.245 0.000 0.922 550 L HN 0.312 nan 8.230 nan 0.000 0.445 551 K N 0.058 120.500 120.400 0.069 0.000 2.365 551 K HA -0.058 4.262 4.320 0.000 0.000 0.199 551 K C 1.811 178.454 176.600 0.072 0.000 1.045 551 K CA 0.674 57.014 56.287 0.089 0.000 0.962 551 K CB -0.028 32.508 32.500 0.061 0.000 0.759 551 K HN 0.315 nan 8.250 nan 0.000 0.469 552 L N 0.972 122.228 121.223 0.055 0.000 2.549 552 L HA -0.134 4.206 4.340 0.000 0.000 0.229 552 L C 2.336 179.245 176.870 0.066 0.000 1.158 552 L CA 0.727 55.596 54.840 0.049 0.000 0.842 552 L CB -0.400 41.682 42.059 0.038 0.000 0.952 552 L HN 0.295 nan 8.230 nan 0.000 0.452 553 E N 0.802 121.075 120.200 0.120 0.000 2.085 553 E HA -0.262 4.088 4.350 0.000 0.000 0.194 553 E C 1.776 178.385 176.600 0.014 0.000 0.994 553 E CA 1.456 57.951 56.400 0.159 0.000 0.801 553 E CB 0.147 30.074 29.700 0.378 0.000 0.743 553 E HN 0.490 nan 8.360 nan 0.000 0.453 554 N N 0.924 119.625 118.700 0.001 0.000 2.069 554 N HA -0.187 4.553 4.740 0.000 0.000 0.191 554 N C 1.663 177.127 175.510 -0.077 0.000 1.031 554 N CA 1.202 54.209 53.050 -0.071 0.000 0.852 554 N CB -0.340 38.124 38.487 -0.039 0.000 1.018 554 N HN 0.173 nan 8.380 nan 0.000 0.423 555 K N 0.591 120.972 120.400 -0.033 0.000 2.103 555 K HA -0.031 4.289 4.320 0.000 0.000 0.207 555 K C 1.995 178.575 176.600 -0.032 0.000 1.048 555 K CA 0.893 57.163 56.287 -0.028 0.000 0.930 555 K CB -0.105 32.391 32.500 -0.007 0.000 0.716 555 K HN 0.125 nan 8.250 nan 0.000 0.444 556 I N 0.786 121.344 120.570 -0.021 0.000 2.252 556 I HA -0.264 3.906 4.170 0.000 0.000 0.245 556 I C 2.064 178.144 176.117 -0.062 0.000 1.102 556 I CA 1.244 62.544 61.300 -0.001 0.000 1.385 556 I CB -0.076 37.969 38.000 0.075 0.000 1.064 556 I HN 0.122 nan 8.210 nan 0.000 0.414 557 K N 0.493 120.765 120.400 -0.214 0.000 2.103 557 K HA -0.199 4.121 4.320 0.000 0.000 0.207 557 K C 1.634 178.123 176.600 -0.186 0.000 1.048 557 K CA 1.551 57.618 56.287 -0.367 0.000 0.930 557 K CB -0.149 31.950 32.500 -0.668 0.000 0.716 557 K HN 0.248 nan 8.250 nan 0.000 0.444 558 D N 0.741 121.063 120.400 -0.130 0.000 2.117 558 D HA -0.129 4.511 4.640 0.000 0.000 0.198 558 D C 1.769 178.042 176.300 -0.045 0.000 0.982 558 D CA 0.694 54.647 54.000 -0.079 0.000 0.828 558 D CB -0.176 40.587 40.800 -0.062 0.000 0.967 558 D HN 0.006 nan 8.370 nan 0.000 0.464 559 L N 0.397 121.601 121.223 -0.033 0.000 2.083 559 L HA -0.135 4.205 4.340 0.000 0.000 0.209 559 L C 2.049 178.922 176.870 0.004 0.000 1.083 559 L CA 1.566 56.399 54.840 -0.011 0.000 0.752 559 L CB -0.416 41.642 42.059 -0.001 0.000 0.899 559 L HN 0.048 nan 8.230 nan 0.000 0.433 560 C N -0.042 119.265 119.300 0.012 0.000 2.440 560 C HA -0.043 4.417 4.460 0.000 0.000 0.278 560 C C 2.405 177.410 174.990 0.026 0.000 1.295 560 C CA 0.685 59.727 59.018 0.040 0.000 1.738 560 C CB -1.354 26.441 27.740 0.091 0.000 1.987 560 C HN 0.612 nan 8.230 nan 0.000 0.492 561 N N 0.912 119.611 118.700 -0.001 0.000 2.494 561 N HA -0.060 4.680 4.740 0.000 0.000 0.182 561 N C 1.747 177.255 175.510 -0.003 0.000 1.076 561 N CA 1.452 54.500 53.050 -0.004 0.000 0.908 561 N CB -0.123 38.348 38.487 -0.027 0.000 0.967 561 N HN 0.706 nan 8.380 nan 0.000 0.449 562 S N -2.180 113.518 115.700 -0.004 0.000 2.549 562 S HA 0.240 4.710 4.470 0.000 0.000 0.225 562 S C 1.195 175.796 174.600 0.002 0.000 1.039 562 S CA -0.111 58.086 58.200 -0.004 0.000 0.942 562 S CB 0.437 63.630 63.200 -0.012 0.000 0.881 562 S HN 0.040 nan 8.310 nan 0.000 0.503 563 S N 0.197 115.902 115.700 0.008 0.000 2.661 563 S HA 0.467 4.937 4.470 0.000 0.000 0.275 563 S C 0.837 175.449 174.600 0.020 0.000 1.075 563 S CA -0.312 57.895 58.200 0.012 0.000 1.251 563 S CB 0.189 63.394 63.200 0.009 0.000 1.167 563 S HN 0.350 nan 8.310 nan 0.000 0.648 564 L N 0.652 121.890 121.223 0.026 0.000 2.758 564 L HA 0.303 4.643 4.340 0.000 0.000 0.234 564 L C 1.490 178.385 176.870 0.042 0.000 1.049 564 L CA 0.080 54.941 54.840 0.036 0.000 0.908 564 L CB -0.320 41.764 42.059 0.042 0.000 1.362 564 L HN 0.081 nan 8.230 nan 0.000 0.499 565 N N 1.552 120.277 118.700 0.042 0.000 2.094 565 N HA -0.196 4.544 4.740 0.000 0.000 0.191 565 N C 0.966 176.500 175.510 0.039 0.000 1.023 565 N CA 2.005 55.082 53.050 0.045 0.000 0.857 565 N CB -0.284 38.229 38.487 0.043 0.000 1.013 565 N HN 0.486 nan 8.380 nan 0.000 0.426 566 D N -0.065 120.355 120.400 0.033 0.000 2.349 566 D HA -0.014 4.626 4.640 0.000 0.000 0.224 566 D C 0.258 176.577 176.300 0.033 0.000 1.029 566 D CA 0.277 54.295 54.000 0.029 0.000 0.879 566 D CB -0.133 40.681 40.800 0.023 0.000 0.906 566 D HN 0.113 nan 8.370 nan 0.000 0.528 567 Q N 0.434 120.257 119.800 0.038 0.000 2.259 567 Q HA 0.277 4.617 4.340 0.000 0.000 0.246 567 Q C 0.647 176.678 176.000 0.052 0.000 0.920 567 Q CA -0.087 55.742 55.803 0.042 0.000 0.895 567 Q CB 1.969 30.733 28.738 0.043 0.000 1.220 567 Q HN 0.134 nan 8.270 nan 0.000 0.439 568 K N 0.000 120.434 120.400 0.056 0.000 2.334 568 K HA 0.098 4.418 4.320 0.000 0.000 0.195 568 K C 0.632 177.294 176.600 0.104 0.000 1.045 568 K CA 0.233 56.561 56.287 0.068 0.000 1.004 568 K CB 0.690 33.220 32.500 0.050 0.000 0.837 568 K HN 0.484 nan 8.250 nan 0.000 0.510 569 S N 0.448 116.213 115.700 0.109 0.000 2.550 569 S HA 0.614 5.084 4.470 0.000 0.000 0.270 569 S C -1.859 172.806 174.600 0.109 0.000 1.145 569 S CA -0.996 57.304 58.200 0.167 0.000 0.852 569 S CB 1.082 64.427 63.200 0.241 0.000 1.119 569 S HN 0.207 nan 8.310 nan 0.000 0.465 570 L N 1.286 122.557 121.223 0.081 0.000 2.466 570 L HA 0.828 5.169 4.340 0.000 0.000 0.258 570 L C -2.271 174.613 176.870 0.024 0.000 0.973 570 L CA -1.102 53.767 54.840 0.049 0.000 0.826 570 L CB 1.495 43.572 42.059 0.029 0.000 1.372 570 L HN 0.557 nan 8.230 nan 0.000 0.409 571 L N 3.239 124.483 121.223 0.035 0.000 2.317 571 L HA 0.654 4.995 4.340 0.000 0.000 0.281 571 L C -0.656 176.231 176.870 0.030 0.000 1.024 571 L CA -0.245 54.617 54.840 0.037 0.000 0.810 571 L CB 1.601 43.694 42.059 0.058 0.000 1.240 571 L HN 0.562 nan 8.230 nan 0.000 0.427 572 L N 4.654 125.908 121.223 0.051 0.000 2.333 572 L HA 0.556 4.896 4.340 0.000 0.000 0.280 572 L C -0.624 176.343 176.870 0.162 0.000 1.004 572 L CA -0.123 54.773 54.840 0.094 0.000 0.820 572 L CB 1.430 43.586 42.059 0.161 0.000 1.247 572 L HN 0.311 nan 8.230 nan 0.000 0.416 573 L N 2.864 124.189 121.223 0.171 0.000 2.296 573 L HA 0.934 5.275 4.340 0.000 0.000 0.286 573 L C 0.405 177.498 176.870 0.372 0.000 1.023 573 L CA -0.322 54.646 54.840 0.213 0.000 0.812 573 L CB 1.607 43.742 42.059 0.126 0.000 1.223 573 L HN 0.763 nan 8.230 nan 0.000 0.421 574 G N 2.404 111.424 108.800 0.365 0.000 2.698 574 G HA2 0.704 4.664 3.960 0.000 0.000 0.293 574 G HA3 0.704 4.664 3.960 0.000 0.000 0.293 574 G C -2.012 173.065 174.900 0.296 0.000 1.437 574 G CA -0.602 44.725 45.100 0.378 0.000 0.852 574 G HN 0.530 nan 8.290 nan 0.000 0.499 575 R N -0.357 120.284 120.500 0.236 0.000 2.710 575 R HA 0.622 4.962 4.340 0.000 0.000 0.270 575 R C 0.827 177.215 176.300 0.146 0.000 1.021 575 R CA 0.642 56.784 56.100 0.070 0.000 0.889 575 R CB 1.557 31.826 30.300 -0.053 0.000 1.243 575 R HN 2.150 nan 8.270 nan 0.000 0.464 576 G N 1.619 110.393 108.800 -0.043 0.000 2.583 576 G HA2 -0.421 3.540 3.960 0.000 0.000 0.292 576 G HA3 -0.421 3.540 3.960 0.000 0.000 0.292 576 G C 0.281 175.232 174.900 0.085 0.000 1.203 576 G CA 0.804 45.920 45.100 0.028 0.000 0.987 576 G HN 0.641 nan 8.290 nan 0.000 0.554 577 Y N 1.200 121.598 120.300 0.163 0.000 2.315 577 Y HA -0.042 4.508 4.550 0.000 0.000 0.288 577 Y C 3.159 179.083 175.900 0.040 0.000 1.154 577 Y CA 2.162 60.313 58.100 0.085 0.000 1.229 577 Y CB 0.002 38.513 38.460 0.085 0.000 0.980 577 Y HN 0.306 nan 8.280 nan 0.000 0.540 578 Q N -1.427 118.495 119.800 0.202 0.000 2.360 578 Q HA 0.000 4.340 4.340 0.000 0.000 0.202 578 Q C 1.761 177.707 176.000 -0.090 0.000 0.915 578 Q CA 0.054 55.831 55.803 -0.044 0.000 0.943 578 Q CB -0.541 28.156 28.738 -0.067 0.000 1.064 578 Q HN 0.479 nan 8.270 nan 0.000 0.511 579 F N 1.628 121.526 119.950 -0.086 0.000 2.146 579 F HA -0.124 4.404 4.527 0.000 0.000 0.298 579 F C 2.009 177.720 175.800 -0.148 0.000 1.096 579 F CA 1.241 59.182 58.000 -0.098 0.000 1.275 579 F CB -0.298 38.659 39.000 -0.071 0.000 1.008 579 F HN 0.097 nan 8.300 nan 0.000 0.480 580 A N -0.398 122.297 122.820 -0.209 0.000 1.917 580 A HA -0.227 4.093 4.320 0.000 0.000 0.219 580 A C 2.203 179.544 177.584 -0.403 0.000 1.182 580 A CA 2.472 54.311 52.037 -0.330 0.000 0.633 580 A CB -1.500 17.431 19.000 -0.114 0.000 0.819 580 A HN 0.453 nan 8.150 nan 0.000 0.448 581 T N 0.325 114.668 114.554 -0.352 0.000 2.746 581 T HA -0.036 4.314 4.350 0.000 0.000 0.267 581 T C 2.179 176.579 174.700 -0.500 0.000 1.039 581 T CA 1.605 63.433 62.100 -0.454 0.000 1.142 581 T CB -0.453 67.981 68.868 -0.724 0.000 0.866 581 T HN 0.625 nan 8.240 nan 0.000 0.444 582 A N 1.247 123.759 122.820 -0.513 0.000 1.898 582 A HA 0.062 4.383 4.320 0.000 0.000 0.216 582 A C 2.313 179.718 177.584 -0.299 0.000 1.181 582 A CA 1.054 52.996 52.037 -0.159 0.000 0.620 582 A CB -0.783 18.229 19.000 0.019 0.000 0.819 582 A HN 0.473 nan 8.150 nan 0.000 0.442 583 L N -0.838 120.025 121.223 -0.600 0.000 2.093 583 L HA -0.179 4.161 4.340 0.000 0.000 0.208 583 L C 2.658 179.104 176.870 -0.707 0.000 1.085 583 L CA 1.735 56.177 54.840 -0.664 0.000 0.755 583 L CB -0.455 41.092 42.059 -0.853 0.000 0.904 583 L HN 0.504 nan 8.230 nan 0.000 0.435 584 E N 0.727 120.457 120.200 -0.784 0.000 2.072 584 E HA -0.127 4.223 4.350 0.000 0.000 0.190 584 E C 2.113 178.557 176.600 -0.259 0.000 0.982 584 E CA 1.424 57.511 56.400 -0.522 0.000 0.803 584 E CB -0.399 28.953 29.700 -0.580 0.000 0.755 584 E HN 0.282 nan 8.360 nan 0.000 0.453 585 G N 0.518 109.201 108.800 -0.195 0.000 2.446 585 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 585 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 585 G C 1.744 176.606 174.900 -0.064 0.000 1.168 585 G CA 1.349 46.414 45.100 -0.059 0.000 0.771 585 G HN 0.467 nan 8.290 nan 0.000 0.551 586 A N 0.416 123.180 122.820 -0.094 0.000 1.883 586 A HA 0.007 4.327 4.320 0.000 0.000 0.217 586 A C 2.368 179.898 177.584 -0.089 0.000 1.186 586 A CA 1.795 53.773 52.037 -0.098 0.000 0.624 586 A CB -0.509 18.419 19.000 -0.119 0.000 0.822 586 A HN 0.457 nan 8.150 nan 0.000 0.444 587 L N -0.399 120.785 121.223 -0.065 0.000 2.083 587 L HA -0.135 4.205 4.340 0.000 0.000 0.209 587 L C 2.146 178.986 176.870 -0.050 0.000 1.083 587 L CA 2.006 56.835 54.840 -0.019 0.000 0.752 587 L CB -0.496 41.632 42.059 0.115 0.000 0.899 587 L HN 0.200 nan 8.230 nan 0.000 0.433 588 K N -0.338 120.028 120.400 -0.056 0.000 2.026 588 K HA -0.080 4.240 4.320 0.000 0.000 0.208 588 K C 2.122 178.689 176.600 -0.056 0.000 1.048 588 K CA 1.271 57.527 56.287 -0.052 0.000 0.929 588 K CB -0.472 32.001 32.500 -0.044 0.000 0.713 588 K HN 0.310 nan 8.250 nan 0.000 0.439 589 I N 1.766 122.306 120.570 -0.050 0.000 2.179 589 I HA -0.239 3.931 4.170 0.000 0.000 0.242 589 I C 2.146 178.218 176.117 -0.075 0.000 1.088 589 I CA 1.317 62.593 61.300 -0.041 0.000 1.357 589 I CB -0.758 37.222 38.000 -0.034 0.000 1.051 589 I HN 0.193 nan 8.210 nan 0.000 0.409 590 K N 0.514 120.852 120.400 -0.104 0.000 2.032 590 K HA -0.194 4.126 4.320 0.000 0.000 0.209 590 K C 2.002 178.446 176.600 -0.259 0.000 1.048 590 K CA 1.499 57.701 56.287 -0.142 0.000 0.927 590 K CB -0.089 32.339 32.500 -0.120 0.000 0.712 590 K HN 0.411 nan 8.250 nan 0.000 0.441 591 E N -0.013 120.048 120.200 -0.233 0.000 2.122 591 E HA -0.060 4.290 4.350 0.000 0.000 0.190 591 E C 2.004 178.379 176.600 -0.374 0.000 0.977 591 E CA 0.512 56.721 56.400 -0.318 0.000 0.820 591 E CB 0.239 29.838 29.700 -0.169 0.000 0.770 591 E HN 0.167 nan 8.360 nan 0.000 0.462 592 I N 0.451 120.906 120.570 -0.191 0.000 2.385 592 I HA -0.085 4.085 4.170 0.000 0.000 0.244 592 I C 2.070 178.192 176.117 0.009 0.000 1.089 592 I CA 1.111 62.369 61.300 -0.070 0.000 1.410 592 I CB -0.898 37.093 38.000 -0.015 0.000 1.117 592 I HN -0.090 nan 8.210 nan 0.000 0.429 593 S N -1.067 114.631 115.700 -0.004 0.000 2.501 593 S HA 0.027 4.498 4.470 0.000 0.000 0.220 593 S C 0.044 174.776 174.600 0.220 0.000 0.997 593 S CA -0.301 57.956 58.200 0.096 0.000 0.919 593 S CB -0.216 63.014 63.200 0.049 0.000 0.778 593 S HN 0.362 nan 8.310 nan 0.000 0.523 594 Y N 0.491 120.791 120.300 0.001 0.000 3.125 594 Y HA -0.208 4.342 4.550 0.000 0.000 0.200 594 Y C -0.055 175.860 175.900 0.024 0.000 1.373 594 Y CA 0.439 58.546 58.100 0.011 0.000 1.180 594 Y CB -1.737 36.726 38.460 0.007 0.000 1.381 594 Y HN 0.391 nan 8.280 nan 0.000 0.501 595 M N 0.200 119.860 119.600 0.100 0.000 2.518 595 M HA 0.441 4.922 4.480 0.000 0.000 0.300 595 M C -0.165 176.186 176.300 0.085 0.000 1.175 595 M CA -0.882 54.477 55.300 0.099 0.000 0.890 595 M CB 1.430 34.075 32.600 0.076 0.000 1.710 595 M HN 0.330 nan 8.290 nan 0.000 0.453 596 H N 2.031 121.119 119.070 0.031 0.000 2.815 596 H HA 0.325 4.881 4.556 0.000 0.000 0.350 596 H C -1.674 173.665 175.328 0.018 0.000 1.080 596 H CA 0.881 56.941 56.048 0.021 0.000 1.433 596 H CB 0.934 30.711 29.762 0.025 0.000 1.432 596 H HN 0.698 nan 8.280 nan 0.000 0.592 597 S N 2.946 118.225 115.700 -0.703 0.000 2.537 597 S HA 0.288 4.758 4.470 0.000 0.000 0.270 597 S C -1.550 172.730 174.600 -0.533 0.000 1.142 597 S CA -0.830 57.091 58.200 -0.465 0.000 0.870 597 S CB 1.754 64.839 63.200 -0.191 0.000 1.112 597 S HN 0.841 nan 8.310 nan 0.000 0.466 598 E N 1.754 121.795 120.200 -0.265 0.000 2.290 598 E HA 0.567 4.917 4.350 0.000 0.000 0.274 598 E C -0.447 176.135 176.600 -0.030 0.000 0.889 598 E CA -0.801 55.527 56.400 -0.119 0.000 0.760 598 E CB 1.571 31.265 29.700 -0.010 0.000 1.206 598 E HN 0.753 nan 8.360 nan 0.000 0.419 599 G N 2.048 110.831 108.800 -0.029 0.000 2.353 599 G HA2 0.475 4.436 3.960 0.000 0.000 0.284 599 G HA3 0.475 4.436 3.960 0.000 0.000 0.284 599 G C -0.748 174.244 174.900 0.153 0.000 1.172 599 G CA -0.293 44.808 45.100 0.002 0.000 0.854 599 G HN 0.293 nan 8.290 nan 0.000 0.485 600 V N 3.485 123.540 119.914 0.236 0.000 2.540 600 V HA 0.264 4.384 4.120 0.000 0.000 0.302 600 V C -0.105 176.176 176.094 0.311 0.000 1.035 600 V CA -0.901 61.549 62.300 0.250 0.000 0.873 600 V CB 1.790 33.698 31.823 0.142 0.000 0.992 600 V HN 0.709 nan 8.190 nan 0.000 0.428 601 L N 5.154 126.475 121.223 0.164 0.000 2.485 601 L HA 0.505 4.845 4.340 0.000 0.000 0.279 601 L C 0.908 177.751 176.870 -0.046 0.000 1.124 601 L CA 0.380 55.150 54.840 -0.117 0.000 0.888 601 L CB 0.250 42.014 42.059 -0.491 0.000 1.217 601 L HN 0.826 nan 8.230 nan 0.000 0.464 602 A N 4.429 127.262 122.820 0.022 0.000 2.545 602 A HA 0.438 4.759 4.320 0.000 0.000 0.253 602 A C 1.452 179.027 177.584 -0.014 0.000 1.074 602 A CA 0.439 52.499 52.037 0.038 0.000 0.760 602 A CB -0.741 18.316 19.000 0.095 0.000 1.005 602 A HN 1.727 nan 8.150 nan 0.000 0.506 603 G N 2.129 110.919 108.800 -0.016 0.000 2.162 603 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 603 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 603 G C 0.806 175.665 174.900 -0.068 0.000 0.976 603 G CA 1.124 46.202 45.100 -0.036 0.000 0.655 603 G HN 0.961 nan 8.290 nan 0.000 0.533 604 E N -0.012 120.139 120.200 -0.081 0.000 2.031 604 E HA 0.047 4.398 4.350 0.000 0.000 0.193 604 E C 1.435 177.984 176.600 -0.084 0.000 0.994 604 E CA 1.039 57.379 56.400 -0.100 0.000 0.800 604 E CB -0.142 29.485 29.700 -0.122 0.000 0.752 604 E HN 0.617 nan 8.360 nan 0.000 0.447 605 L N 1.202 122.382 121.223 -0.071 0.000 2.289 605 L HA 0.269 4.609 4.340 0.000 0.000 0.285 605 L C 1.055 177.844 176.870 -0.135 0.000 1.049 605 L CA -0.369 54.423 54.840 -0.079 0.000 0.804 605 L CB 1.417 43.455 42.059 -0.035 0.000 1.195 605 L HN -0.029 nan 8.230 nan 0.000 0.428 606 K N 0.852 121.097 120.400 -0.259 0.000 2.116 606 K HA -0.010 4.310 4.320 0.000 0.000 0.203 606 K C 0.811 177.108 176.600 -0.506 0.000 1.052 606 K CA 0.995 57.016 56.287 -0.443 0.000 0.952 606 K CB 0.174 32.303 32.500 -0.618 0.000 0.729 606 K HN 0.514 nan 8.250 nan 0.000 0.446 607 H N -0.825 118.248 119.070 0.004 0.000 2.490 607 H HA 0.285 4.841 4.556 0.000 0.000 0.285 607 H C 0.626 175.960 175.328 0.009 0.000 1.127 607 H CA -0.101 55.951 56.048 0.007 0.000 0.993 607 H CB 0.169 29.933 29.762 0.005 0.000 1.653 607 H HN 0.169 nan 8.280 nan 0.000 0.557 608 G N 0.418 109.246 108.800 0.046 0.000 2.714 608 G HA2 0.180 4.141 3.960 0.000 0.000 0.197 608 G HA3 0.180 4.141 3.960 0.000 0.000 0.197 608 G C 1.237 176.165 174.900 0.046 0.000 1.449 608 G CA -0.564 44.562 45.100 0.044 0.000 1.065 608 G HN 0.319 nan 8.290 nan 0.000 0.575 609 I N -0.362 120.235 120.570 0.045 0.000 2.236 609 I HA -0.181 3.990 4.170 0.000 0.000 0.249 609 I C 2.435 178.579 176.117 0.045 0.000 1.102 609 I CA 1.265 62.595 61.300 0.050 0.000 1.365 609 I CB -0.001 38.036 38.000 0.062 0.000 1.051 609 I HN 0.281 nan 8.210 nan 0.000 0.420 610 L N 0.400 121.646 121.223 0.037 0.000 2.217 610 L HA -0.100 4.240 4.340 0.000 0.000 0.211 610 L C 2.594 179.484 176.870 0.033 0.000 1.107 610 L CA 0.940 55.799 54.840 0.032 0.000 0.783 610 L CB -0.661 41.412 42.059 0.022 0.000 0.919 610 L HN 0.310 nan 8.230 nan 0.000 0.442 611 A N -0.477 122.367 122.820 0.040 0.000 2.209 611 A HA -0.011 4.309 4.320 0.000 0.000 0.212 611 A C 2.004 179.618 177.584 0.049 0.000 1.158 611 A CA 0.955 53.025 52.037 0.056 0.000 0.742 611 A CB -0.227 18.831 19.000 0.096 0.000 0.790 611 A HN 0.440 nan 8.150 nan 0.000 0.472 612 L N -0.522 120.727 121.223 0.042 0.000 2.642 612 L HA 0.139 4.479 4.340 0.000 0.000 0.233 612 L C 0.833 177.722 176.870 0.032 0.000 1.077 612 L CA -0.061 54.801 54.840 0.036 0.000 0.879 612 L CB 0.154 42.234 42.059 0.036 0.000 1.151 612 L HN 0.264 nan 8.230 nan 0.000 0.495 613 V N -1.927 118.007 119.914 0.034 0.000 2.872 613 V HA 0.086 4.206 4.120 0.000 0.000 0.307 613 V C 0.358 176.469 176.094 0.028 0.000 1.072 613 V CA -0.572 61.748 62.300 0.033 0.000 1.148 613 V CB 0.664 32.509 31.823 0.037 0.000 0.954 613 V HN 0.060 nan 8.190 nan 0.000 0.490 614 D N 2.408 122.824 120.400 0.026 0.000 2.363 614 D HA 0.030 4.670 4.640 0.000 0.000 0.240 614 D C 1.173 177.487 176.300 0.023 0.000 1.236 614 D CA 0.595 54.609 54.000 0.023 0.000 0.927 614 D CB 1.451 42.264 40.800 0.022 0.000 1.150 614 D HN 1.009 nan 8.370 nan 0.000 0.458 615 E N 0.159 120.371 120.200 0.021 0.000 2.274 615 E HA -0.157 4.193 4.350 0.000 0.000 0.194 615 E C 0.994 177.606 176.600 0.021 0.000 0.996 615 E CA 1.318 57.730 56.400 0.020 0.000 0.840 615 E CB 0.011 29.721 29.700 0.018 0.000 0.772 615 E HN 0.450 nan 8.360 nan 0.000 0.491 616 D N 0.318 120.730 120.400 0.021 0.000 2.389 616 D HA -0.034 4.606 4.640 0.000 0.000 0.206 616 D C 0.511 176.826 176.300 0.024 0.000 1.055 616 D CA -0.432 53.581 54.000 0.021 0.000 0.856 616 D CB -0.173 40.638 40.800 0.019 0.000 0.957 616 D HN 0.226 nan 8.370 nan 0.000 0.509 617 L N 2.697 123.937 121.223 0.028 0.000 2.559 617 L HA 0.171 4.511 4.340 0.000 0.000 0.274 617 L C -2.383 174.507 176.870 0.032 0.000 1.205 617 L CA -0.930 53.930 54.840 0.034 0.000 0.907 617 L CB 0.221 42.304 42.059 0.040 0.000 1.153 617 L HN -0.194 nan 8.230 nan 0.000 0.490 618 P HA 0.279 nan 4.420 nan 0.000 0.276 618 P C -1.002 176.310 177.300 0.021 0.000 1.243 618 P CA 0.303 63.418 63.100 0.025 0.000 0.768 618 P CB 0.405 32.120 31.700 0.026 0.000 0.856 619 I N 4.263 124.838 120.570 0.009 0.000 2.499 619 I HA 0.406 4.577 4.170 0.000 0.000 0.288 619 I C -0.043 176.054 176.117 -0.034 0.000 1.048 619 I CA -0.737 60.563 61.300 -0.000 0.000 1.062 619 I CB 1.843 39.850 38.000 0.011 0.000 1.238 619 I HN 0.109 nan 8.210 nan 0.000 0.426 620 I N 5.319 125.847 120.570 -0.069 0.000 2.377 620 I HA 0.622 4.792 4.170 0.000 0.000 0.293 620 I C 0.079 176.064 176.117 -0.221 0.000 0.987 620 I CA -0.477 60.721 61.300 -0.171 0.000 1.185 620 I CB 1.870 39.731 38.000 -0.231 0.000 1.341 620 I HN 0.603 nan 8.210 nan 0.000 0.455 621 A N 6.558 129.227 122.820 -0.252 0.000 2.318 621 A HA 0.718 5.038 4.320 0.000 0.000 0.317 621 A C -0.937 176.472 177.584 -0.292 0.000 1.159 621 A CA -0.420 51.512 52.037 -0.176 0.000 0.799 621 A CB 0.443 19.411 19.000 -0.053 0.000 1.194 621 A HN 0.524 nan 8.150 nan 0.000 0.479 622 F N 1.918 121.902 119.950 0.057 0.000 2.444 622 F HA 0.447 4.974 4.527 0.000 0.000 0.360 622 F C 1.084 176.926 175.800 0.070 0.000 1.106 622 F CA 0.572 58.612 58.000 0.067 0.000 1.170 622 F CB 1.287 40.340 39.000 0.087 0.000 1.113 622 F HN 0.632 nan 8.300 nan 0.000 0.521 623 A N 1.892 124.816 122.820 0.173 0.000 2.663 623 A HA 0.288 4.608 4.320 0.000 0.000 0.273 623 A C 0.391 178.029 177.584 0.089 0.000 0.932 623 A CA -0.448 51.654 52.037 0.109 0.000 1.055 623 A CB -0.711 18.311 19.000 0.037 0.000 1.206 623 A HN 0.616 nan 8.150 nan 0.000 0.485 624 T N -2.512 112.121 114.554 0.130 0.000 2.868 624 T HA 0.307 4.657 4.350 0.000 0.000 0.292 624 T C 1.093 175.826 174.700 0.056 0.000 1.028 624 T CA -0.388 61.766 62.100 0.090 0.000 1.059 624 T CB 1.022 69.957 68.868 0.112 0.000 0.991 624 T HN 0.374 nan 8.240 nan 0.000 0.531 625 R N 0.905 121.419 120.500 0.024 0.000 2.127 625 R HA -0.101 4.239 4.340 0.000 0.000 0.238 625 R C 2.195 178.478 176.300 -0.029 0.000 1.134 625 R CA 1.686 57.779 56.100 -0.011 0.000 0.975 625 R CB -0.335 29.958 30.300 -0.012 0.000 0.865 625 R HN 0.864 nan 8.270 nan 0.000 0.447 626 D N -0.582 119.829 120.400 0.018 0.000 2.264 626 D HA -0.089 4.551 4.640 0.000 0.000 0.208 626 D C 0.518 176.862 176.300 0.073 0.000 0.966 626 D CA 0.931 54.974 54.000 0.072 0.000 0.864 626 D CB 0.075 40.942 40.800 0.111 0.000 0.933 626 D HN 0.006 nan 8.370 nan 0.000 0.499 627 S N -0.245 115.478 115.700 0.038 0.000 2.902 627 S HA 0.161 4.631 4.470 0.000 0.000 0.250 627 S C -0.097 174.505 174.600 0.002 0.000 1.046 627 S CA -0.579 57.670 58.200 0.082 0.000 1.069 627 S CB 0.378 63.773 63.200 0.326 0.000 0.967 627 S HN 0.067 nan 8.310 nan 0.000 0.530 628 L N 2.835 123.945 121.223 -0.189 0.000 2.399 628 L HA 0.523 4.863 4.340 0.000 0.000 0.257 628 L C -1.013 175.749 176.870 -0.180 0.000 1.236 628 L CA -0.280 54.502 54.840 -0.096 0.000 1.144 628 L CB -1.262 40.758 42.059 -0.065 0.000 1.379 628 L HN 0.093 nan 8.230 nan 0.000 0.414 629 F N 3.631 123.600 119.950 0.032 0.000 2.371 629 F HA 0.374 4.901 4.527 0.000 0.000 0.329 629 F C -0.781 175.023 175.800 0.007 0.000 1.107 629 F CA -1.618 56.390 58.000 0.013 0.000 1.137 629 F CB 0.163 39.165 39.000 0.003 0.000 1.214 629 F HN 0.294 nan 8.300 nan 0.000 0.536 630 P HA -0.231 nan 4.420 nan 0.000 0.218 630 P C 1.105 178.462 177.300 0.094 0.000 1.152 630 P CA 2.036 65.200 63.100 0.107 0.000 0.857 630 P CB 0.116 31.867 31.700 0.085 0.000 0.787 631 K N -0.918 119.547 120.400 0.109 0.000 2.211 631 K HA -0.044 4.276 4.320 0.000 0.000 0.203 631 K C 1.901 178.539 176.600 0.064 0.000 1.050 631 K CA 0.878 57.193 56.287 0.046 0.000 0.945 631 K CB -0.504 31.986 32.500 -0.018 0.000 0.732 631 K HN 0.049 nan 8.250 nan 0.000 0.451 632 V N 1.298 121.289 119.914 0.129 0.000 2.307 632 V HA -0.251 3.870 4.120 0.000 0.000 0.245 632 V C 2.293 178.430 176.094 0.071 0.000 1.045 632 V CA 1.373 63.745 62.300 0.120 0.000 1.024 632 V CB -0.295 31.639 31.823 0.185 0.000 0.651 632 V HN 0.301 nan 8.190 nan 0.000 0.449 633 M N 0.353 119.991 119.600 0.063 0.000 2.065 633 M HA -0.156 4.324 4.480 0.000 0.000 0.259 633 M C 2.461 178.773 176.300 0.019 0.000 1.069 633 M CA 2.083 57.401 55.300 0.030 0.000 1.110 633 M CB -1.690 30.925 32.600 0.026 0.000 1.328 633 M HN 0.437 nan 8.290 nan 0.000 0.405 634 S N 1.087 116.800 115.700 0.022 0.000 2.365 634 S HA -0.153 4.317 4.470 0.000 0.000 0.225 634 S C 2.146 176.749 174.600 0.005 0.000 1.039 634 S CA 1.524 59.729 58.200 0.008 0.000 1.033 634 S CB -0.785 62.416 63.200 0.001 0.000 0.887 634 S HN 0.582 nan 8.310 nan 0.000 0.447 635 A N 1.661 124.487 122.820 0.011 0.000 1.892 635 A HA -0.125 4.196 4.320 0.000 0.000 0.218 635 A C 2.158 179.749 177.584 0.012 0.000 1.188 635 A CA 1.646 53.690 52.037 0.012 0.000 0.631 635 A CB -0.890 18.126 19.000 0.027 0.000 0.822 635 A HN 0.488 nan 8.150 nan 0.000 0.447 636 I N -0.542 120.034 120.570 0.011 0.000 2.163 636 I HA -0.295 3.875 4.170 0.000 0.000 0.243 636 I C 2.518 178.632 176.117 -0.005 0.000 1.085 636 I CA 1.800 63.098 61.300 -0.004 0.000 1.347 636 I CB -0.543 37.444 38.000 -0.021 0.000 1.044 636 I HN 0.438 nan 8.210 nan 0.000 0.408 637 E N 0.364 120.563 120.200 -0.002 0.000 2.049 637 E HA -0.349 4.001 4.350 0.000 0.000 0.198 637 E C 2.189 178.792 176.600 0.006 0.000 1.007 637 E CA 1.635 58.035 56.400 0.001 0.000 0.809 637 E CB -0.229 29.473 29.700 0.003 0.000 0.749 637 E HN 0.484 nan 8.360 nan 0.000 0.450 638 Q N 0.454 120.258 119.800 0.006 0.000 2.181 638 Q HA -0.173 4.168 4.340 0.000 0.000 0.205 638 Q C 2.188 178.196 176.000 0.014 0.000 0.980 638 Q CA 1.257 57.066 55.803 0.009 0.000 0.862 638 Q CB 0.176 28.916 28.738 0.003 0.000 0.905 638 Q HN 0.155 nan 8.270 nan 0.000 0.429 639 V N -0.514 119.408 119.914 0.013 0.000 2.323 639 V HA -0.209 3.911 4.120 0.000 0.000 0.244 639 V C 2.288 178.393 176.094 0.018 0.000 1.041 639 V CA 2.085 64.395 62.300 0.017 0.000 1.025 639 V CB -0.700 31.132 31.823 0.015 0.000 0.656 639 V HN 0.413 nan 8.190 nan 0.000 0.451 640 T N -0.405 114.158 114.554 0.015 0.000 2.915 640 T HA -0.089 4.261 4.350 0.000 0.000 0.269 640 T C 1.821 176.534 174.700 0.022 0.000 1.071 640 T CA 1.479 63.591 62.100 0.020 0.000 1.132 640 T CB -0.164 68.712 68.868 0.014 0.000 0.878 640 T HN 0.523 nan 8.240 nan 0.000 0.479 641 A N 0.564 123.395 122.820 0.018 0.000 1.970 641 A HA 0.153 4.473 4.320 0.000 0.000 0.216 641 A C 2.233 179.829 177.584 0.020 0.000 1.170 641 A CA 0.913 52.961 52.037 0.018 0.000 0.645 641 A CB -0.316 18.694 19.000 0.017 0.000 0.816 641 A HN 0.394 nan 8.150 nan 0.000 0.447 642 R N -0.327 120.185 120.500 0.021 0.000 2.323 642 R HA 0.023 4.363 4.340 0.000 0.000 0.198 642 R C -0.343 175.970 176.300 0.021 0.000 0.988 642 R CA 0.657 56.770 56.100 0.021 0.000 1.041 642 R CB -0.008 30.305 30.300 0.023 0.000 0.926 642 R HN 0.454 nan 8.270 nan 0.000 0.476 643 D N -2.012 118.401 120.400 0.022 0.000 3.090 643 D HA -0.133 4.507 4.640 0.000 0.000 0.215 643 D C 0.162 176.476 176.300 0.024 0.000 1.140 643 D CA 1.343 55.357 54.000 0.023 0.000 0.937 643 D CB -1.500 39.312 40.800 0.019 0.000 1.108 643 D HN 0.470 nan 8.370 nan 0.000 0.420 644 G N 0.465 109.281 108.800 0.025 0.000 2.491 644 G HA2 0.309 4.269 3.960 0.000 0.000 0.238 644 G HA3 0.309 4.269 3.960 0.000 0.000 0.238 644 G C 0.361 175.282 174.900 0.034 0.000 1.277 644 G CA -0.539 44.577 45.100 0.027 0.000 0.851 644 G HN 0.197 nan 8.290 nan 0.000 0.573 645 R N 2.454 122.975 120.500 0.036 0.000 2.346 645 R HA 0.396 4.736 4.340 0.000 0.000 0.309 645 R C -2.587 173.745 176.300 0.054 0.000 1.119 645 R CA -1.961 54.170 56.100 0.053 0.000 1.112 645 R CB 0.758 31.084 30.300 0.042 0.000 1.132 645 R HN 0.279 nan 8.270 nan 0.000 0.538 646 P HA 0.068 nan 4.420 nan 0.000 0.271 646 P C -0.417 176.906 177.300 0.039 0.000 1.218 646 P CA -0.222 62.893 63.100 0.025 0.000 0.780 646 P CB 0.907 32.605 31.700 -0.004 0.000 0.901 647 I N 2.051 122.619 120.570 -0.003 0.000 2.301 647 I HA 0.126 4.297 4.170 0.000 0.000 0.292 647 I C 0.104 176.181 176.117 -0.066 0.000 1.046 647 I CA -0.590 60.701 61.300 -0.015 0.000 1.282 647 I CB 0.996 38.974 38.000 -0.037 0.000 1.409 647 I HN -0.009 nan 8.210 nan 0.000 0.484 648 V N 8.085 127.981 119.914 -0.031 0.000 2.333 648 V HA 0.345 4.465 4.120 0.000 0.000 0.274 648 V C 0.319 176.375 176.094 -0.064 0.000 1.028 648 V CA -0.464 61.795 62.300 -0.068 0.000 0.851 648 V CB 1.196 32.976 31.823 -0.071 0.000 1.000 648 V HN 0.480 nan 8.190 nan 0.000 0.456 649 I N 6.118 126.612 120.570 -0.127 0.000 2.312 649 I HA 0.443 4.613 4.170 0.000 0.000 0.291 649 I C 0.311 176.437 176.117 0.015 0.000 1.031 649 I CA 0.035 61.297 61.300 -0.064 0.000 1.293 649 I CB 0.559 38.485 38.000 -0.124 0.000 1.403 649 I HN 0.834 nan 8.210 nan 0.000 0.484 650 C N 2.542 121.862 119.300 0.032 0.000 3.323 650 C HA 0.521 4.981 4.460 0.000 0.000 0.324 650 C C -0.400 174.614 174.990 0.040 0.000 1.428 650 C CA -1.267 57.775 59.018 0.040 0.000 1.368 650 C CB 0.930 28.682 27.740 0.020 0.000 1.731 650 C HN 0.731 nan 8.230 nan 0.000 0.455 651 N N 0.574 119.294 118.700 0.033 0.000 2.525 651 N HA 0.311 5.051 4.740 0.000 0.000 0.271 651 N C -0.626 174.896 175.510 0.020 0.000 1.194 651 N CA -0.217 52.849 53.050 0.025 0.000 0.964 651 N CB 0.455 38.953 38.487 0.018 0.000 1.126 651 N HN 0.697 nan 8.380 nan 0.000 0.452 652 E N 0.466 120.676 120.200 0.016 0.000 2.652 652 E HA -0.020 4.330 4.350 0.000 0.000 0.255 652 E C 0.997 177.605 176.600 0.013 0.000 0.952 652 E CA 0.689 57.098 56.400 0.014 0.000 0.947 652 E CB 0.144 29.850 29.700 0.010 0.000 0.912 652 E HN 0.867 nan 8.360 nan 0.000 0.489 653 G N 3.376 112.185 108.800 0.015 0.000 2.241 653 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 653 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 653 G C -0.111 174.798 174.900 0.016 0.000 0.998 653 G CA -0.053 45.056 45.100 0.014 0.000 0.621 653 G HN 0.569 nan 8.290 nan 0.000 0.519 654 D N 1.186 121.596 120.400 0.016 0.000 2.389 654 D HA 0.576 5.216 4.640 0.000 0.000 0.247 654 D C 0.524 176.835 176.300 0.018 0.000 1.128 654 D CA 0.936 54.944 54.000 0.013 0.000 0.884 654 D CB 1.370 42.175 40.800 0.009 0.000 1.194 654 D HN 0.729 nan 8.370 nan 0.000 0.441 655 A N 3.578 126.406 122.820 0.014 0.000 2.690 655 A HA 0.218 4.538 4.320 0.000 0.000 0.342 655 A C 1.079 178.657 177.584 -0.010 0.000 1.410 655 A CA -0.511 51.537 52.037 0.018 0.000 0.958 655 A CB -0.253 18.761 19.000 0.024 0.000 1.153 655 A HN 0.420 nan 8.150 nan 0.000 0.497 656 I N 1.946 122.491 120.570 -0.042 0.000 2.233 656 I HA -0.016 4.154 4.170 0.000 0.000 0.243 656 I C 1.080 177.135 176.117 -0.104 0.000 1.093 656 I CA 1.513 62.769 61.300 -0.073 0.000 1.380 656 I CB -1.087 36.859 38.000 -0.091 0.000 1.067 656 I HN 0.685 nan 8.210 nan 0.000 0.413 657 I N -3.246 117.211 120.570 -0.190 0.000 3.108 657 I HA 0.466 4.636 4.170 0.000 0.000 0.312 657 I C 0.504 176.613 176.117 -0.014 0.000 1.095 657 I CA -0.889 60.319 61.300 -0.152 0.000 1.000 657 I CB 1.612 39.466 38.000 -0.243 0.000 1.229 657 I HN -0.242 nan 8.210 nan 0.000 0.454 661 K N 2.247 122.695 120.400 0.079 0.000 2.310 661 K HA 0.486 4.806 4.320 0.000 0.000 0.290 661 K C -0.232 176.470 176.600 0.170 0.000 1.077 661 K CA -0.290 56.061 56.287 0.107 0.000 0.922 661 K CB 2.107 34.669 32.500 0.102 0.000 1.057 661 K HN -0.136 nan 8.250 nan 0.000 0.479 662 V N 6.194 126.162 119.914 0.089 0.000 2.529 662 V HA 0.025 4.145 4.120 0.000 0.000 0.292 662 V C 0.386 176.540 176.094 0.100 0.000 1.028 662 V CA 0.287 62.603 62.300 0.027 0.000 1.074 662 V CB -0.412 31.414 31.823 0.004 0.000 0.958 662 V HN 0.874 nan 8.190 nan 0.000 0.481 663 H N 1.518 120.585 119.070 -0.005 0.000 3.037 663 H HA 0.417 4.974 4.556 0.000 0.000 0.336 663 H C -1.113 174.208 175.328 -0.011 0.000 1.323 663 H CA -0.888 55.155 56.048 -0.008 0.000 1.159 663 H CB 1.551 31.307 29.762 -0.009 0.000 1.882 663 H HN 0.388 nan 8.280 nan 0.000 0.535 664 T N 1.813 116.415 114.554 0.080 0.000 2.837 664 T HA 0.377 4.727 4.350 0.000 0.000 0.285 664 T C -0.079 174.696 174.700 0.125 0.000 0.984 664 T CA -0.270 61.852 62.100 0.037 0.000 1.049 664 T CB 1.186 70.064 68.868 0.017 0.000 0.947 664 T HN 0.529 nan 8.240 nan 0.000 0.472 665 T N 3.636 118.246 114.554 0.092 0.000 2.807 665 T HA 0.563 4.913 4.350 0.000 0.000 0.279 665 T C -0.535 174.188 174.700 0.038 0.000 0.993 665 T CA -0.573 61.585 62.100 0.096 0.000 0.970 665 T CB 0.440 69.380 68.868 0.120 0.000 0.950 665 T HN 0.336 nan 8.240 nan 0.000 0.441 666 L N 3.523 124.760 121.223 0.022 0.000 2.342 666 L HA 0.461 4.801 4.340 0.000 0.000 0.276 666 L C 0.245 177.128 176.870 0.021 0.000 0.997 666 L CA -0.681 54.169 54.840 0.015 0.000 0.838 666 L CB 1.495 43.557 42.059 0.005 0.000 1.224 666 L HN 0.532 nan 8.230 nan 0.000 0.416 667 E N 2.846 123.060 120.200 0.024 0.000 2.249 667 E HA 0.503 4.853 4.350 0.000 0.000 0.280 667 E C -0.728 175.887 176.600 0.026 0.000 1.016 667 E CA -0.518 55.898 56.400 0.026 0.000 0.830 667 E CB 2.465 32.179 29.700 0.023 0.000 1.081 667 E HN 0.381 nan 8.360 nan 0.000 0.395 668 V N 0.270 120.202 119.914 0.030 0.000 2.914 668 V HA 0.577 4.697 4.120 0.000 0.000 0.314 668 V C -2.735 173.370 176.094 0.018 0.000 1.084 668 V CA -3.124 59.193 62.300 0.027 0.000 0.963 668 V CB 1.539 33.387 31.823 0.041 0.000 1.025 668 V HN 0.452 nan 8.190 nan 0.000 0.432 669 P HA 0.155 nan 4.420 nan 0.000 0.267 669 P C -0.521 176.779 177.300 -0.001 0.000 1.200 669 P CA 0.167 63.268 63.100 0.000 0.000 0.772 669 P CB 0.392 32.087 31.700 -0.008 0.000 0.855 670 E N 1.041 121.238 120.200 -0.004 0.000 2.289 670 E HA 0.270 4.620 4.350 0.000 0.000 0.278 670 E C -0.320 176.268 176.600 -0.020 0.000 1.032 670 E CA -0.158 56.237 56.400 -0.008 0.000 0.854 670 E CB 0.624 30.320 29.700 -0.006 0.000 1.046 670 E HN 0.317 nan 8.360 nan 0.000 0.409 671 T N 1.895 116.431 114.554 -0.030 0.000 2.762 671 T HA 0.331 4.682 4.350 0.000 0.000 0.272 671 T C -0.591 174.078 174.700 -0.052 0.000 0.982 671 T CA -0.617 61.456 62.100 -0.044 0.000 1.013 671 T CB 1.018 69.852 68.868 -0.058 0.000 1.309 671 T HN 0.235 nan 8.240 nan 0.000 0.572 672 V N 3.454 123.331 119.914 -0.062 0.000 2.788 672 V HA 0.042 4.162 4.120 0.000 0.000 0.307 672 V C 1.584 177.600 176.094 -0.130 0.000 1.069 672 V CA 0.623 62.879 62.300 -0.073 0.000 1.173 672 V CB 0.508 32.291 31.823 -0.067 0.000 0.925 672 V HN 1.055 nan 8.190 nan 0.000 0.492 673 D N 3.266 123.581 120.400 -0.140 0.000 2.126 673 D HA -0.252 4.388 4.640 0.000 0.000 0.190 673 D C 1.770 177.655 176.300 -0.692 0.000 1.001 673 D CA 2.214 56.062 54.000 -0.254 0.000 0.841 673 D CB -0.848 39.917 40.800 -0.058 0.000 0.949 673 D HN 0.773 nan 8.370 nan 0.000 0.446 674 C N -0.705 118.166 119.300 -0.715 0.000 2.491 674 C HA 0.316 4.776 4.460 0.000 0.000 0.277 674 C C 2.306 177.141 174.990 -0.258 0.000 1.455 674 C CA -0.477 58.042 59.018 -0.831 0.000 1.758 674 C CB -1.686 25.855 27.740 -0.331 0.000 1.745 674 C HN 0.332 nan 8.230 nan 0.000 0.558 675 L N -0.071 121.050 121.223 -0.171 0.000 2.590 675 L HA 0.124 4.464 4.340 0.000 0.000 0.227 675 L C 2.719 179.527 176.870 -0.104 0.000 1.099 675 L CA 0.318 55.108 54.840 -0.083 0.000 0.872 675 L CB -0.598 41.397 42.059 -0.106 0.000 1.088 675 L HN 0.240 nan 8.230 nan 0.000 0.479 676 Q N 1.299 121.042 119.800 -0.095 0.000 2.170 676 Q HA -0.120 4.220 4.340 0.000 0.000 0.203 676 Q C 2.120 178.122 176.000 0.004 0.000 0.976 676 Q CA 1.874 57.649 55.803 -0.046 0.000 0.858 676 Q CB -0.401 28.318 28.738 -0.032 0.000 0.907 676 Q HN 0.394 nan 8.270 nan 0.000 0.433 677 G N 0.088 108.939 108.800 0.084 0.000 2.462 677 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 677 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 677 G C 1.245 176.191 174.900 0.077 0.000 1.121 677 G CA 0.823 46.033 45.100 0.182 0.000 0.758 677 G HN 0.402 nan 8.290 nan 0.000 0.559 678 L N -0.325 120.742 121.223 -0.259 0.000 2.083 678 L HA 0.005 4.345 4.340 0.000 0.000 0.209 678 L C 2.773 179.571 176.870 -0.120 0.000 1.083 678 L CA 0.652 55.273 54.840 -0.364 0.000 0.752 678 L CB -0.225 41.513 42.059 -0.535 0.000 0.899 678 L HN 0.219 nan 8.230 nan 0.000 0.433 679 L N -1.146 120.035 121.223 -0.070 0.000 2.127 679 L HA -0.049 4.291 4.340 0.000 0.000 0.203 679 L C 2.077 178.973 176.870 0.043 0.000 1.080 679 L CA 0.528 55.358 54.840 -0.017 0.000 0.768 679 L CB -0.564 41.485 42.059 -0.016 0.000 0.924 679 L HN 0.235 nan 8.230 nan 0.000 0.444 680 N N 0.075 118.824 118.700 0.083 0.000 2.289 680 N HA -0.149 4.591 4.740 0.000 0.000 0.184 680 N C 1.710 177.343 175.510 0.206 0.000 1.016 680 N CA 0.805 53.965 53.050 0.182 0.000 0.872 680 N CB -0.327 38.289 38.487 0.214 0.000 0.973 680 N HN 0.078 nan 8.380 nan 0.000 0.433 681 V N 1.025 121.015 119.914 0.126 0.000 2.809 681 V HA -0.071 4.049 4.120 0.000 0.000 0.256 681 V C 1.724 177.860 176.094 0.070 0.000 1.080 681 V CA 0.754 63.111 62.300 0.094 0.000 1.102 681 V CB -0.286 31.594 31.823 0.094 0.000 0.705 681 V HN 0.134 nan 8.190 nan 0.000 0.475 682 I N 1.107 121.711 120.570 0.057 0.000 2.202 682 I HA -0.076 4.094 4.170 0.000 0.000 0.242 682 I C 0.043 176.176 176.117 0.027 0.000 1.091 682 I CA 1.541 62.849 61.300 0.012 0.000 1.368 682 I CB -2.830 35.152 38.000 -0.030 0.000 1.058 682 I HN 0.360 nan 8.210 nan 0.000 0.410 683 P HA -0.106 nan 4.420 nan 0.000 0.220 683 P C 2.108 179.459 177.300 0.085 0.000 1.148 683 P CA 0.943 64.085 63.100 0.069 0.000 0.803 683 P CB 0.033 31.770 31.700 0.063 0.000 0.782 684 L N -0.565 120.712 121.223 0.091 0.000 2.141 684 L HA -0.123 4.217 4.340 0.000 0.000 0.209 684 L C 2.317 179.225 176.870 0.063 0.000 1.094 684 L CA 1.845 56.733 54.840 0.081 0.000 0.763 684 L CB -1.533 40.586 42.059 0.100 0.000 0.908 684 L HN 0.126 nan 8.230 nan 0.000 0.437 685 Q N -0.433 119.393 119.800 0.044 0.000 2.061 685 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 685 Q C 2.359 178.419 176.000 0.100 0.000 0.984 685 Q CA 1.341 57.167 55.803 0.038 0.000 0.846 685 Q CB -0.117 28.620 28.738 -0.000 0.000 0.902 685 Q HN 0.450 nan 8.270 nan 0.000 0.421 686 L N 0.033 121.335 121.223 0.132 0.000 2.056 686 L HA -0.180 4.161 4.340 0.000 0.000 0.207 686 L C 2.308 179.402 176.870 0.372 0.000 1.078 686 L CA 0.809 55.821 54.840 0.286 0.000 0.749 686 L CB -0.357 41.870 42.059 0.279 0.000 0.901 686 L HN 0.243 nan 8.230 nan 0.000 0.433 687 I N -0.131 120.581 120.570 0.238 0.000 2.118 687 I HA -0.364 3.806 4.170 0.000 0.000 0.241 687 I C 2.827 179.054 176.117 0.182 0.000 1.070 687 I CA 1.884 63.307 61.300 0.205 0.000 1.327 687 I CB -0.365 37.705 38.000 0.117 0.000 1.034 687 I HN 0.369 nan 8.210 nan 0.000 0.405 688 S N 0.118 115.896 115.700 0.129 0.000 2.382 688 S HA -0.290 4.180 4.470 0.000 0.000 0.228 688 S C 2.097 176.744 174.600 0.079 0.000 1.027 688 S CA 1.227 59.477 58.200 0.082 0.000 0.991 688 S CB -1.037 62.191 63.200 0.045 0.000 0.823 688 S HN 0.533 nan 8.310 nan 0.000 0.469 689 Y N 1.142 121.420 120.300 -0.037 0.000 2.114 689 Y HA -0.091 4.460 4.550 0.000 0.000 0.284 689 Y C 1.989 177.743 175.900 -0.243 0.000 1.143 689 Y CA 1.358 59.345 58.100 -0.188 0.000 1.135 689 Y CB -0.798 37.495 38.460 -0.278 0.000 0.980 689 Y HN 0.287 nan 8.280 nan 0.000 0.499 690 W N 0.193 121.482 121.300 -0.019 0.000 2.388 690 W HA -0.126 4.534 4.660 0.000 0.000 0.294 690 W C 2.333 178.792 176.519 -0.099 0.000 1.212 690 W CA 1.132 58.413 57.345 -0.107 0.000 1.271 690 W CB -0.464 29.032 29.460 0.060 0.000 1.126 690 W HN 0.062 nan 8.180 nan 0.000 0.535 691 L N -0.106 121.203 121.223 0.144 0.000 2.042 691 L HA -0.257 4.083 4.340 0.000 0.000 0.210 691 L C 2.638 179.519 176.870 0.017 0.000 1.076 691 L CA 1.433 56.324 54.840 0.085 0.000 0.749 691 L CB -1.200 40.905 42.059 0.078 0.000 0.893 691 L HN 0.023 nan 8.230 nan 0.000 0.432 692 A N -0.029 122.756 122.820 -0.058 0.000 1.873 692 A HA -0.161 4.159 4.320 0.000 0.000 0.215 692 A C 2.316 179.800 177.584 -0.167 0.000 1.186 692 A CA 1.909 53.891 52.037 -0.092 0.000 0.616 692 A CB -0.911 18.024 19.000 -0.109 0.000 0.823 692 A HN 0.321 nan 8.150 nan 0.000 0.442 693 V N -1.454 118.255 119.914 -0.341 0.000 2.427 693 V HA -0.184 3.936 4.120 0.000 0.000 0.248 693 V C 1.523 177.583 176.094 -0.057 0.000 1.051 693 V CA 2.175 64.302 62.300 -0.288 0.000 1.048 693 V CB -1.296 30.198 31.823 -0.548 0.000 0.666 693 V HN 0.447 nan 8.190 nan 0.000 0.456 694 N N 1.049 119.766 118.700 0.028 0.000 2.635 694 N HA -0.076 4.665 4.740 0.000 0.000 0.191 694 N C 1.551 177.082 175.510 0.035 0.000 1.155 694 N CA 1.117 54.213 53.050 0.076 0.000 0.927 694 N CB -0.438 38.118 38.487 0.115 0.000 0.976 694 N HN 0.627 nan 8.380 nan 0.000 0.448 695 R N -1.245 119.258 120.500 0.005 0.000 2.508 695 R HA 0.225 4.565 4.340 0.000 0.000 0.300 695 R C 0.887 177.176 176.300 -0.019 0.000 0.970 695 R CA 0.308 56.408 56.100 -0.001 0.000 1.102 695 R CB 0.573 30.877 30.300 0.007 0.000 1.246 695 R HN 0.097 nan 8.270 nan 0.000 0.539 696 G N 1.421 110.210 108.800 -0.019 0.000 2.162 696 G HA2 -0.298 3.663 3.960 0.000 0.000 0.260 696 G HA3 -0.298 3.663 3.960 0.000 0.000 0.260 696 G C 0.226 175.105 174.900 -0.034 0.000 0.976 696 G CA 0.009 45.099 45.100 -0.017 0.000 0.655 696 G HN 0.254 nan 8.290 nan 0.000 0.533 697 I N 1.310 121.844 120.570 -0.059 0.000 2.496 697 I HA 0.189 4.359 4.170 0.000 0.000 0.285 697 I C 0.285 176.362 176.117 -0.067 0.000 1.080 697 I CA -0.360 60.900 61.300 -0.066 0.000 1.404 697 I CB 0.833 38.812 38.000 -0.035 0.000 1.403 697 I HN 0.042 nan 8.210 nan 0.000 0.539 698 D N 6.368 126.758 120.400 -0.017 0.000 2.365 698 D HA 0.081 4.721 4.640 0.000 0.000 0.237 698 D C 0.908 177.208 176.300 0.000 0.000 1.190 698 D CA -0.390 53.624 54.000 0.024 0.000 0.867 698 D CB 1.349 42.206 40.800 0.095 0.000 1.050 698 D HN 0.359 nan 8.370 nan 0.000 0.491 699 V N 0.743 120.576 119.914 -0.136 0.000 3.510 699 V HA 0.105 4.225 4.120 0.000 0.000 0.270 699 V C 0.283 176.415 176.094 0.064 0.000 1.201 699 V CA 0.450 62.717 62.300 -0.054 0.000 1.166 699 V CB -0.358 31.395 31.823 -0.116 0.000 0.825 699 V HN 0.246 nan 8.190 nan 0.000 0.484 700 D N 0.000 120.487 120.400 0.145 0.000 6.856 700 D HA 0.000 4.640 4.640 0.000 0.000 0.175 700 D CA 0.000 54.122 54.000 0.203 0.000 0.868 700 D CB 0.000 41.017 40.800 0.361 0.000 0.688 700 D HN 0.000 nan 8.370 nan 0.000 0.683