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 2puv_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 IGVASTKAYT SQYIALVMFA LSLSNDSISR KGRHEEIIKG LQKIPEQIKQ DATA SEQUENCE VLKLENKIKD LCNSSLNDQK SLLLLGRGYQ FATALEGALK IKEISYMHSE DATA SEQUENCE GVLAGELKHG ILALVDEDLP IIAFATRDSL FPKVMSAIEQ VTARDGRPIV DATA SEQUENCE ICNEGDAIIS XXXXHTTLEV 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 0.000 177.010 177.300 -0.483 0.000 1.155 349 P CA 0.000 62.884 63.100 -0.360 0.000 0.800 349 P CB 0.000 31.397 31.700 -0.505 0.000 0.726 350 Y N 0.879 121.095 120.300 -0.140 0.000 2.429 350 Y HA 0.443 4.993 4.550 0.000 0.000 0.342 350 Y C 1.894 177.696 175.900 -0.164 0.000 1.004 350 Y CA -0.792 57.219 58.100 -0.149 0.000 1.075 350 Y CB 2.329 40.695 38.460 -0.157 0.000 1.214 350 Y HN -0.326 nan 8.280 nan 0.000 0.455 351 K N 0.770 121.198 120.400 0.047 0.000 2.057 351 K HA -0.069 4.251 4.320 0.000 0.000 0.207 351 K C -0.425 175.939 176.600 -0.394 0.000 1.049 351 K CA 1.364 57.571 56.287 -0.134 0.000 0.931 351 K CB -0.064 32.450 32.500 0.025 0.000 0.714 351 K HN 0.670 nan 8.250 nan 0.000 0.440 352 H N -2.829 116.268 119.070 0.044 0.000 2.928 352 H HA 0.179 4.735 4.556 0.000 0.000 0.371 352 H C 0.069 175.356 175.328 -0.069 0.000 1.186 352 H CA -0.810 55.250 56.048 0.021 0.000 1.134 352 H CB 1.044 30.911 29.762 0.175 0.000 1.824 352 H HN -0.198 nan 8.280 nan 0.000 0.554 353 F N 0.325 120.349 119.950 0.123 0.000 2.161 353 F HA -0.237 4.290 4.527 0.000 0.000 0.300 353 F C 2.611 178.387 175.800 -0.040 0.000 1.089 353 F CA 1.490 59.503 58.000 0.022 0.000 1.282 353 F CB -0.222 38.798 39.000 0.033 0.000 1.010 353 F HN 0.566 nan 8.300 nan 0.000 0.485 354 M N -0.301 119.407 119.600 0.179 0.000 2.108 354 M HA -0.292 4.189 4.480 0.000 0.000 0.261 354 M C 2.376 178.564 176.300 -0.188 0.000 1.066 354 M CA 1.808 57.117 55.300 0.015 0.000 1.107 354 M CB -0.327 32.300 32.600 0.045 0.000 1.356 354 M HN 0.239 nan 8.290 nan 0.000 0.406 355 Q N 0.170 119.762 119.800 -0.347 0.000 2.119 355 Q HA -0.243 4.097 4.340 0.000 0.000 0.201 355 Q C 1.995 177.794 176.000 -0.335 0.000 0.972 355 Q CA 1.732 57.238 55.803 -0.495 0.000 0.847 355 Q CB -0.058 28.368 28.738 -0.520 0.000 0.903 355 Q HN 0.513 nan 8.270 nan 0.000 0.433 356 K N 0.363 120.439 120.400 -0.540 0.000 2.057 356 K HA -0.198 4.122 4.320 0.000 0.000 0.207 356 K C 1.656 178.017 176.600 -0.398 0.000 1.049 356 K CA 1.759 57.462 56.287 -0.973 0.000 0.931 356 K CB 0.084 32.220 32.500 -0.607 0.000 0.714 356 K HN 0.233 nan 8.250 nan 0.000 0.440 357 E N 0.303 120.401 120.200 -0.169 0.000 2.152 357 E HA -0.118 4.232 4.350 0.000 0.000 0.192 357 E C 1.987 178.545 176.600 -0.070 0.000 0.983 357 E CA 1.052 57.411 56.400 -0.068 0.000 0.818 357 E CB 0.011 29.705 29.700 -0.010 0.000 0.758 357 E HN 0.332 nan 8.360 nan 0.000 0.467 358 I N 0.111 120.625 120.570 -0.094 0.000 2.179 358 I HA -0.244 3.926 4.170 0.000 0.000 0.242 358 I C 1.747 177.757 176.117 -0.178 0.000 1.088 358 I CA 1.123 62.347 61.300 -0.126 0.000 1.357 358 I CB -0.147 37.759 38.000 -0.156 0.000 1.051 358 I HN 0.065 nan 8.210 nan 0.000 0.409 359 F N 0.780 120.638 119.950 -0.153 0.000 2.451 359 F HA -0.144 4.383 4.527 0.000 0.000 0.299 359 F C 2.428 178.200 175.800 -0.048 0.000 1.101 359 F CA 1.086 59.044 58.000 -0.069 0.000 1.436 359 F CB -0.314 38.682 39.000 -0.006 0.000 1.074 359 F HN 0.125 nan 8.300 nan 0.000 0.553 360 E N 0.108 120.327 120.200 0.031 0.000 2.418 360 E HA -0.180 4.170 4.350 0.000 0.000 0.197 360 E C 1.830 178.444 176.600 0.023 0.000 1.026 360 E CA 0.359 56.778 56.400 0.031 0.000 0.862 360 E CB -0.013 29.689 29.700 0.004 0.000 0.799 360 E HN 0.511 nan 8.360 nan 0.000 0.518 361 Q N -0.004 119.790 119.800 -0.011 0.000 2.197 361 Q HA -0.145 4.195 4.340 0.000 0.000 0.207 361 Q C -0.831 175.176 176.000 0.011 0.000 0.984 361 Q CA 1.653 57.451 55.803 -0.010 0.000 0.869 361 Q CB -0.593 28.121 28.738 -0.040 0.000 0.906 361 Q HN 0.408 nan 8.270 nan 0.000 0.426 362 P HA -0.128 nan 4.420 nan 0.000 0.217 362 P C 0.364 177.707 177.300 0.072 0.000 1.150 362 P CA 1.204 64.323 63.100 0.031 0.000 0.832 362 P CB 0.043 31.753 31.700 0.017 0.000 0.787 363 D N -0.791 119.646 120.400 0.063 0.000 2.103 363 D HA -0.108 4.532 4.640 0.000 0.000 0.199 363 D C 2.150 178.530 176.300 0.133 0.000 0.978 363 D CA 1.764 55.816 54.000 0.087 0.000 0.829 363 D CB -0.697 40.137 40.800 0.056 0.000 0.981 363 D HN 0.205 nan 8.370 nan 0.000 0.464 364 S N 0.822 116.575 115.700 0.088 0.000 2.383 364 S HA -0.043 4.427 4.470 0.000 0.000 0.227 364 S C 2.200 176.848 174.600 0.081 0.000 1.026 364 S CA 1.139 59.386 58.200 0.078 0.000 0.981 364 S CB -0.312 62.917 63.200 0.047 0.000 0.818 364 S HN 0.222 nan 8.310 nan 0.000 0.472 365 A N 1.450 124.316 122.820 0.076 0.000 1.877 365 A HA 0.035 4.355 4.320 0.000 0.000 0.216 365 A C 1.991 179.640 177.584 0.108 0.000 1.186 365 A CA 1.514 53.588 52.037 0.061 0.000 0.620 365 A CB -1.220 17.799 19.000 0.030 0.000 0.822 365 A HN 0.572 nan 8.150 nan 0.000 0.443 366 F N 1.216 121.179 119.950 0.021 0.000 2.126 366 F HA -0.196 4.331 4.527 0.000 0.000 0.299 366 F C 2.094 177.926 175.800 0.054 0.000 1.096 366 F CA 2.019 60.046 58.000 0.046 0.000 1.255 366 F CB -0.114 38.906 39.000 0.033 0.000 0.997 366 F HN 0.208 nan 8.300 nan 0.000 0.479 367 N N -0.376 118.451 118.700 0.212 0.000 2.270 367 N HA -0.109 4.631 4.740 0.000 0.000 0.181 367 N C 1.755 177.277 175.510 0.020 0.000 1.016 367 N CA 1.643 54.767 53.050 0.123 0.000 0.870 367 N CB -0.506 38.070 38.487 0.149 0.000 0.979 367 N HN 0.290 nan 8.380 nan 0.000 0.431 368 T N 1.159 115.723 114.554 0.016 0.000 2.746 368 T HA -0.024 4.326 4.350 0.000 0.000 0.267 368 T C 1.914 176.584 174.700 -0.050 0.000 1.039 368 T CA 0.990 63.086 62.100 -0.006 0.000 1.142 368 T CB -0.014 68.857 68.868 0.005 0.000 0.866 368 T HN 0.239 nan 8.240 nan 0.000 0.444 369 M N 0.180 119.724 119.600 -0.094 0.000 2.558 369 M HA 0.125 4.605 4.480 0.000 0.000 0.255 369 M C 1.086 177.256 176.300 -0.216 0.000 1.113 369 M CA 0.129 55.346 55.300 -0.137 0.000 1.097 369 M CB 0.053 32.602 32.600 -0.085 0.000 1.426 369 M HN 0.007 nan 8.290 nan 0.000 0.488 370 R N 0.922 121.271 120.500 -0.251 0.000 2.522 370 R HA 0.135 4.475 4.340 0.000 0.000 0.284 370 R C 0.910 177.128 176.300 -0.136 0.000 1.032 370 R CA 1.130 57.074 56.100 -0.262 0.000 1.049 370 R CB 0.143 30.339 30.300 -0.174 0.000 0.956 370 R HN 0.464 nan 8.270 nan 0.000 0.422 371 G N 3.577 112.302 108.800 -0.124 0.000 2.184 371 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 371 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 371 G C 0.744 175.584 174.900 -0.101 0.000 0.975 371 G CA 0.637 45.689 45.100 -0.081 0.000 0.642 371 G HN 0.707 nan 8.290 nan 0.000 0.536 372 R N -0.889 119.522 120.500 -0.148 0.000 2.394 372 R HA 0.460 4.800 4.340 0.000 0.000 0.220 372 R C 0.674 176.841 176.300 -0.222 0.000 0.887 372 R CA 0.292 56.303 56.100 -0.147 0.000 1.034 372 R CB 0.721 30.949 30.300 -0.120 0.000 1.179 372 R HN 0.445 nan 8.270 nan 0.000 0.561 373 I N 1.010 121.360 120.570 -0.367 0.000 2.466 373 I HA 0.181 4.351 4.170 0.000 0.000 0.289 373 I C -1.104 174.630 176.117 -0.639 0.000 1.026 373 I CA -0.993 59.956 61.300 -0.585 0.000 1.078 373 I CB 2.098 39.502 38.000 -0.993 0.000 1.249 373 I HN -0.148 nan 8.210 nan 0.000 0.429 374 D N 5.906 126.061 120.400 -0.408 0.000 2.428 374 D HA 0.221 4.861 4.640 0.000 0.000 0.221 374 D C 0.394 176.568 176.300 -0.210 0.000 1.123 374 D CA -0.248 53.607 54.000 -0.241 0.000 0.869 374 D CB 0.607 41.342 40.800 -0.110 0.000 1.032 374 D HN 0.279 nan 8.370 nan 0.000 0.506 375 F N 1.618 121.562 119.950 -0.010 0.000 2.558 375 F HA -0.007 4.520 4.527 0.000 0.000 0.298 375 F C 2.134 177.936 175.800 0.003 0.000 1.119 375 F CA 0.347 58.343 58.000 -0.006 0.000 1.451 375 F CB 0.196 39.193 39.000 -0.005 0.000 1.091 375 F HN 0.327 nan 8.300 nan 0.000 0.563 376 E N 0.007 120.304 120.200 0.161 0.000 2.033 376 E HA -0.052 4.298 4.350 0.000 0.000 0.189 376 E C 1.477 178.114 176.600 0.062 0.000 0.979 376 E CA 0.879 57.339 56.400 0.100 0.000 0.802 376 E CB -0.631 29.116 29.700 0.079 0.000 0.763 376 E HN 0.382 nan 8.360 nan 0.000 0.449 377 N N 0.244 118.966 118.700 0.036 0.000 2.398 377 N HA -0.013 4.727 4.740 0.000 0.000 0.188 377 N C -0.139 175.382 175.510 0.018 0.000 1.122 377 N CA 0.212 53.274 53.050 0.021 0.000 0.866 377 N CB 0.171 38.662 38.487 0.007 0.000 0.970 377 N HN 0.042 nan 8.380 nan 0.000 0.462 378 C N 1.243 120.556 119.300 0.021 0.000 3.896 378 C HA -0.135 4.325 4.460 0.000 0.000 0.300 378 C C 0.342 175.338 174.990 0.010 0.000 1.322 378 C CA -0.181 58.850 59.018 0.022 0.000 2.130 378 C CB -2.814 24.961 27.740 0.059 0.000 1.363 378 C HN 0.221 nan 8.230 nan 0.000 0.642 379 V N 1.444 121.334 119.914 -0.041 0.000 2.656 379 V HA 0.838 4.958 4.120 0.000 0.000 0.307 379 V C -0.228 175.816 176.094 -0.083 0.000 1.051 379 V CA -0.345 61.936 62.300 -0.031 0.000 0.893 379 V CB 2.222 34.030 31.823 -0.025 0.000 0.999 379 V HN 0.294 nan 8.190 nan 0.000 0.426 380 V N 5.507 125.392 119.914 -0.048 0.000 2.435 380 V HA 0.618 4.739 4.120 0.000 0.000 0.290 380 V C 0.088 176.157 176.094 -0.042 0.000 1.030 380 V CA -0.219 62.036 62.300 -0.076 0.000 0.881 380 V CB 1.971 33.753 31.823 -0.067 0.000 0.983 380 V HN 1.007 nan 8.190 nan 0.000 0.445 381 T N 6.355 120.873 114.554 -0.059 0.000 2.890 381 T HA 0.556 4.907 4.350 0.000 0.000 0.295 381 T C -0.561 174.119 174.700 -0.033 0.000 0.993 381 T CA -0.311 61.770 62.100 -0.031 0.000 0.979 381 T CB 0.829 69.678 68.868 -0.032 0.000 0.967 381 T HN 0.357 nan 8.240 nan 0.000 0.441 382 L N 2.932 124.147 121.223 -0.014 0.000 2.283 382 L HA 0.435 4.775 4.340 0.000 0.000 0.281 382 L C 1.708 178.571 176.870 -0.012 0.000 1.033 382 L CA -0.750 54.073 54.840 -0.027 0.000 0.848 382 L CB 1.058 43.090 42.059 -0.045 0.000 1.226 382 L HN 0.888 nan 8.230 nan 0.000 0.429 383 G N 2.375 111.169 108.800 -0.009 0.000 2.469 383 G HA2 -0.233 3.728 3.960 0.000 0.000 0.219 383 G HA3 -0.233 3.728 3.960 0.000 0.000 0.219 383 G C 1.373 176.291 174.900 0.029 0.000 1.150 383 G CA 0.937 46.045 45.100 0.013 0.000 0.763 383 G HN 0.799 nan 8.290 nan 0.000 0.561 384 G N -0.130 108.662 108.800 -0.013 0.000 2.598 384 G HA2 0.117 4.077 3.960 0.000 0.000 0.215 384 G HA3 0.117 4.077 3.960 0.000 0.000 0.215 384 G C 1.535 176.431 174.900 -0.007 0.000 1.131 384 G CA 0.459 45.542 45.100 -0.029 0.000 0.785 384 G HN 0.452 nan 8.290 nan 0.000 0.539 385 L N -1.506 119.726 121.223 0.015 0.000 2.577 385 L HA 0.278 4.618 4.340 0.000 0.000 0.225 385 L C 2.334 179.336 176.870 0.221 0.000 1.053 385 L CA 0.028 54.908 54.840 0.067 0.000 0.866 385 L CB -0.101 41.904 42.059 -0.089 0.000 1.132 385 L HN 0.049 nan 8.230 nan 0.000 0.486 386 K N 1.226 121.708 120.400 0.137 0.000 2.091 386 K HA -0.354 3.966 4.320 0.000 0.000 0.225 386 K C 1.963 178.628 176.600 0.108 0.000 1.028 386 K CA 2.802 59.153 56.287 0.107 0.000 0.965 386 K CB -0.313 32.229 32.500 0.071 0.000 0.786 386 K HN 0.394 nan 8.250 nan 0.000 0.459 387 S N -1.944 113.819 115.700 0.105 0.000 2.593 387 S HA -0.011 4.459 4.470 0.000 0.000 0.217 387 S C 1.158 175.669 174.600 -0.148 0.000 0.966 387 S CA 0.054 58.218 58.200 -0.061 0.000 0.914 387 S CB -0.162 62.934 63.200 -0.173 0.000 0.776 387 S HN 0.491 nan 8.310 nan 0.000 0.523 388 W N 0.808 122.115 121.300 0.012 0.000 3.058 388 W HA 0.514 5.174 4.660 0.000 0.000 0.306 388 W C 1.602 178.150 176.519 0.047 0.000 1.188 388 W CA -0.644 56.713 57.345 0.020 0.000 1.651 388 W CB -0.054 29.413 29.460 0.012 0.000 1.051 388 W HN 0.193 nan 8.180 nan 0.000 0.592 389 L N 0.494 121.874 121.223 0.263 0.000 2.012 389 L HA -0.290 4.051 4.340 0.000 0.000 0.210 389 L C 2.729 179.695 176.870 0.161 0.000 1.073 389 L CA 2.040 57.012 54.840 0.220 0.000 0.748 389 L CB -1.109 41.053 42.059 0.173 0.000 0.891 389 L HN 0.044 nan 8.230 nan 0.000 0.431 390 S N -1.505 114.257 115.700 0.103 0.000 2.383 390 S HA -0.202 4.268 4.470 0.000 0.000 0.229 390 S C 1.895 176.541 174.600 0.077 0.000 1.030 390 S CA 1.798 60.038 58.200 0.067 0.000 1.002 390 S CB -0.819 62.398 63.200 0.027 0.000 0.829 390 S HN 0.386 nan 8.310 nan 0.000 0.467 391 T N 2.646 117.258 114.554 0.097 0.000 2.737 391 T HA 0.151 4.501 4.350 0.000 0.000 0.265 391 T C 1.774 176.559 174.700 0.142 0.000 1.038 391 T CA 1.411 63.576 62.100 0.108 0.000 1.144 391 T CB -0.504 68.442 68.868 0.130 0.000 0.866 391 T HN 0.382 nan 8.240 nan 0.000 0.434 392 I N 1.050 121.739 120.570 0.199 0.000 2.163 392 I HA -0.236 3.935 4.170 0.000 0.000 0.243 392 I C 2.720 178.923 176.117 0.145 0.000 1.085 392 I CA 1.437 62.859 61.300 0.205 0.000 1.347 392 I CB -0.341 37.841 38.000 0.304 0.000 1.044 392 I HN 0.146 nan 8.210 nan 0.000 0.408 393 R N 0.251 120.827 120.500 0.127 0.000 2.117 393 R HA -0.187 4.153 4.340 0.000 0.000 0.243 393 R C 1.496 177.834 176.300 0.064 0.000 1.143 393 R CA 0.948 57.098 56.100 0.083 0.000 0.968 393 R CB -0.463 29.879 30.300 0.070 0.000 0.863 393 R HN 0.124 nan 8.270 nan 0.000 0.444 394 R N 1.498 122.037 120.500 0.065 0.000 4.556 394 R HA 0.050 4.390 4.340 0.000 0.000 0.197 394 R C -0.959 175.374 176.300 0.054 0.000 1.791 394 R CA -0.120 56.010 56.100 0.050 0.000 1.526 394 R CB -0.484 29.842 30.300 0.044 0.000 1.410 394 R HN 0.347 nan 8.270 nan 0.000 0.826 395 C N -1.315 118.016 119.300 0.052 0.000 2.779 395 C HA 0.547 5.007 4.460 0.000 0.000 0.314 395 C C 1.625 176.639 174.990 0.041 0.000 1.231 395 C CA -1.304 57.746 59.018 0.053 0.000 1.652 395 C CB 2.091 29.867 27.740 0.061 0.000 2.198 395 C HN 0.725 nan 8.230 nan 0.000 0.483 396 R N 0.982 121.508 120.500 0.044 0.000 2.091 396 R HA -0.025 4.315 4.340 0.000 0.000 0.238 396 R C 0.866 177.185 176.300 0.032 0.000 1.136 396 R CA 1.909 58.030 56.100 0.035 0.000 0.959 396 R CB 0.091 30.416 30.300 0.043 0.000 0.856 396 R HN 0.910 nan 8.270 nan 0.000 0.437 397 R N -1.349 119.172 120.500 0.036 0.000 2.728 397 R HA 0.245 4.585 4.340 0.000 0.000 0.274 397 R C -1.607 174.694 176.300 0.002 0.000 1.032 397 R CA -0.792 55.318 56.100 0.017 0.000 0.866 397 R CB 0.610 30.924 30.300 0.024 0.000 1.263 397 R HN 0.014 nan 8.270 nan 0.000 0.475 398 I N 2.189 122.733 120.570 -0.045 0.000 2.377 398 I HA 0.413 4.583 4.170 0.000 0.000 0.293 398 I C -0.287 175.749 176.117 -0.136 0.000 0.987 398 I CA -0.979 60.259 61.300 -0.103 0.000 1.185 398 I CB 1.776 39.663 38.000 -0.189 0.000 1.341 398 I HN 0.391 nan 8.210 nan 0.000 0.455 399 I N 6.736 127.211 120.570 -0.159 0.000 2.382 399 I HA 0.384 4.554 4.170 0.000 0.000 0.286 399 I C -0.388 175.528 176.117 -0.335 0.000 1.002 399 I CA -0.464 60.715 61.300 -0.200 0.000 1.135 399 I CB 1.378 39.280 38.000 -0.163 0.000 1.288 399 I HN 0.408 nan 8.210 nan 0.000 0.448 400 M N 7.135 126.540 119.600 -0.325 0.000 2.144 400 M HA 0.533 5.013 4.480 0.000 0.000 0.356 400 M C -0.716 175.363 176.300 -0.369 0.000 1.217 400 M CA -0.053 55.029 55.300 -0.363 0.000 1.087 400 M CB 1.249 33.660 32.600 -0.315 0.000 1.609 400 M HN 0.426 nan 8.290 nan 0.000 0.467 401 I N 2.722 122.996 120.570 -0.494 0.000 2.499 401 I HA 0.849 5.019 4.170 0.000 0.000 0.288 401 I C -0.524 175.465 176.117 -0.213 0.000 1.048 401 I CA -0.468 60.558 61.300 -0.455 0.000 1.062 401 I CB 1.957 39.451 38.000 -0.844 0.000 1.238 401 I HN 0.845 nan 8.210 nan 0.000 0.426 402 A N 4.484 127.276 122.820 -0.048 0.000 2.566 402 A HA 0.815 5.135 4.320 0.000 0.000 0.290 402 A C -1.658 175.953 177.584 0.046 0.000 1.071 402 A CA -0.513 51.546 52.037 0.037 0.000 0.658 402 A CB 1.364 20.393 19.000 0.048 0.000 1.285 402 A HN 0.669 nan 8.150 nan 0.000 0.427 403 C N -0.315 119.001 119.300 0.026 0.000 2.667 403 C HA 0.918 5.379 4.460 0.000 0.000 0.323 403 C C 1.479 176.446 174.990 -0.039 0.000 1.214 403 C CA 0.503 59.498 59.018 -0.039 0.000 1.721 403 C CB 0.720 28.437 27.740 -0.038 0.000 2.275 403 C HN 2.582 nan 8.230 nan 0.000 0.491 404 G N 2.056 110.784 108.800 -0.120 0.000 2.634 404 G HA2 -0.314 3.646 3.960 0.000 0.000 0.309 404 G HA3 -0.314 3.646 3.960 0.000 0.000 0.309 404 G C 0.913 175.666 174.900 -0.245 0.000 1.265 404 G CA 0.960 45.965 45.100 -0.160 0.000 0.998 404 G HN 0.796 nan 8.290 nan 0.000 0.551 405 T N 0.873 115.367 114.554 -0.100 0.000 2.915 405 T HA 0.032 4.382 4.350 0.000 0.000 0.269 405 T C 2.762 177.548 174.700 0.144 0.000 1.071 405 T CA 1.998 64.112 62.100 0.024 0.000 1.132 405 T CB -0.314 68.609 68.868 0.092 0.000 0.878 405 T HN 0.481 nan 8.240 nan 0.000 0.479 406 S N 0.488 116.241 115.700 0.088 0.000 2.383 406 S HA -0.074 4.396 4.470 0.000 0.000 0.227 406 S C 1.657 176.300 174.600 0.071 0.000 1.026 406 S CA 0.702 58.960 58.200 0.095 0.000 0.981 406 S CB -0.414 62.825 63.200 0.064 0.000 0.818 406 S HN 0.674 nan 8.310 nan 0.000 0.472 407 Y N 2.179 122.423 120.300 -0.093 0.000 2.181 407 Y HA -0.227 4.323 4.550 0.000 0.000 0.288 407 Y C 2.049 177.935 175.900 -0.023 0.000 1.146 407 Y CA 1.801 59.836 58.100 -0.108 0.000 1.164 407 Y CB -0.714 37.640 38.460 -0.176 0.000 0.982 407 Y HN 0.427 nan 8.280 nan 0.000 0.515 408 H N -1.043 118.027 119.070 0.001 0.000 2.387 408 H HA -0.142 4.414 4.556 0.000 0.000 0.299 408 H C 2.500 177.857 175.328 0.048 0.000 1.090 408 H CA 1.310 57.332 56.048 -0.043 0.000 1.332 408 H CB -0.104 29.689 29.762 0.052 0.000 1.386 408 H HN 0.474 nan 8.280 nan 0.000 0.516 409 S N -0.077 115.756 115.700 0.222 0.000 2.423 409 S HA -0.159 4.311 4.470 0.000 0.000 0.231 409 S C 2.243 176.748 174.600 -0.158 0.000 1.014 409 S CA 1.022 59.197 58.200 -0.042 0.000 0.965 409 S CB -0.635 62.500 63.200 -0.108 0.000 0.785 409 S HN 0.432 nan 8.310 nan 0.000 0.495 410 C N 1.552 120.766 119.300 -0.144 0.000 2.453 410 C HA 0.169 4.629 4.460 0.000 0.000 0.277 410 C C 2.701 177.554 174.990 -0.229 0.000 1.262 410 C CA 0.480 59.378 59.018 -0.201 0.000 1.718 410 C CB -1.609 25.996 27.740 -0.226 0.000 2.031 410 C HN 0.584 nan 8.230 nan 0.000 0.480 411 L N 1.343 122.391 121.223 -0.293 0.000 2.042 411 L HA -0.198 4.142 4.340 0.000 0.000 0.210 411 L C 2.841 179.627 176.870 -0.139 0.000 1.076 411 L CA 1.709 56.417 54.840 -0.220 0.000 0.749 411 L CB -0.828 41.086 42.059 -0.243 0.000 0.893 411 L HN 0.355 nan 8.230 nan 0.000 0.432 412 A N -0.401 122.314 122.820 -0.174 0.000 2.125 412 A HA -0.160 4.160 4.320 0.000 0.000 0.219 412 A C 2.083 179.447 177.584 -0.366 0.000 1.156 412 A CA 2.043 53.919 52.037 -0.268 0.000 0.671 412 A CB -0.617 18.122 19.000 -0.434 0.000 0.794 412 A HN 0.556 nan 8.150 nan 0.000 0.459 413 T N -4.698 109.695 114.554 -0.269 0.000 3.043 413 T HA 0.207 4.557 4.350 0.000 0.000 0.272 413 T C 1.486 176.236 174.700 0.084 0.000 0.990 413 T CA 0.307 62.332 62.100 -0.125 0.000 0.897 413 T CB -0.052 68.767 68.868 -0.082 0.000 1.111 413 T HN 0.428 nan 8.240 nan 0.000 0.529 414 R N 1.553 122.055 120.500 0.004 0.000 2.083 414 R HA -0.088 4.252 4.340 0.000 0.000 0.237 414 R C 2.471 178.816 176.300 0.075 0.000 1.137 414 R CA 1.825 57.931 56.100 0.010 0.000 0.951 414 R CB -0.627 29.638 30.300 -0.059 0.000 0.851 414 R HN 0.381 nan 8.270 nan 0.000 0.434 415 S N 0.206 115.941 115.700 0.058 0.000 2.368 415 S HA -0.151 4.319 4.470 0.000 0.000 0.225 415 S C 1.895 176.559 174.600 0.107 0.000 1.030 415 S CA 1.292 59.520 58.200 0.047 0.000 0.999 415 S CB -0.243 62.931 63.200 -0.044 0.000 0.844 415 S HN 0.389 nan 8.310 nan 0.000 0.459 416 I N 0.664 121.325 120.570 0.151 0.000 2.315 416 I HA 0.044 4.215 4.170 0.000 0.000 0.248 416 I C 1.691 177.794 176.117 -0.024 0.000 1.117 416 I CA 1.102 62.444 61.300 0.070 0.000 1.404 416 I CB -0.578 37.434 38.000 0.021 0.000 1.071 416 I HN 0.307 nan 8.210 nan 0.000 0.419 417 F N 1.258 121.167 119.950 -0.068 0.000 2.095 417 F HA -0.250 4.277 4.527 0.000 0.000 0.298 417 F C 2.473 178.226 175.800 -0.080 0.000 1.104 417 F CA 2.135 60.067 58.000 -0.113 0.000 1.232 417 F CB -0.553 38.350 39.000 -0.163 0.000 0.987 417 F HN 0.139 nan 8.300 nan 0.000 0.475 418 E N -0.331 119.955 120.200 0.143 0.000 2.058 418 E HA -0.279 4.071 4.350 0.000 0.000 0.194 418 E C 2.124 178.749 176.600 0.041 0.000 0.997 418 E CA 1.466 57.905 56.400 0.065 0.000 0.801 418 E CB -0.385 29.336 29.700 0.034 0.000 0.746 418 E HN 0.521 nan 8.360 nan 0.000 0.450 419 E N 0.990 121.213 120.200 0.039 0.000 2.051 419 E HA -0.190 4.160 4.350 0.000 0.000 0.192 419 E C 2.099 178.713 176.600 0.023 0.000 0.991 419 E CA 0.856 57.276 56.400 0.032 0.000 0.799 419 E CB 0.032 29.762 29.700 0.050 0.000 0.748 419 E HN 0.223 nan 8.360 nan 0.000 0.449 420 L N 0.217 121.441 121.223 0.002 0.000 2.179 420 L HA -0.037 4.303 4.340 0.000 0.000 0.208 420 L C 2.702 179.578 176.870 0.009 0.000 1.096 420 L CA 1.461 56.304 54.840 0.004 0.000 0.779 420 L CB -0.174 41.858 42.059 -0.045 0.000 0.922 420 L HN 0.325 nan 8.230 nan 0.000 0.443 421 T N -4.982 109.574 114.554 0.003 0.000 3.015 421 T HA 0.062 4.412 4.350 0.000 0.000 0.250 421 T C 0.809 175.521 174.700 0.021 0.000 1.057 421 T CA 0.016 62.125 62.100 0.014 0.000 1.066 421 T CB 0.143 69.026 68.868 0.026 0.000 0.959 421 T HN 0.308 nan 8.240 nan 0.000 0.488 422 E N 0.799 121.012 120.200 0.022 0.000 2.660 422 E HA -0.160 4.190 4.350 0.000 0.000 0.260 422 E C -0.583 176.028 176.600 0.017 0.000 1.122 422 E CA 0.365 56.775 56.400 0.018 0.000 0.755 422 E CB -1.796 27.912 29.700 0.013 0.000 1.345 422 E HN 0.679 nan 8.360 nan 0.000 0.421 423 I N 0.617 121.200 120.570 0.023 0.000 2.392 423 I HA 0.268 4.438 4.170 0.000 0.000 0.295 423 I C -2.038 174.084 176.117 0.009 0.000 0.985 423 I CA -2.458 58.852 61.300 0.017 0.000 1.221 423 I CB 0.945 38.957 38.000 0.020 0.000 1.366 423 I HN -0.260 nan 8.210 nan 0.000 0.467 424 P HA 0.054 nan 4.420 nan 0.000 0.265 424 P C -1.032 176.251 177.300 -0.028 0.000 1.193 424 P CA 0.067 63.163 63.100 -0.007 0.000 0.765 424 P CB 0.494 32.194 31.700 -0.001 0.000 0.823 425 V N 2.991 122.880 119.914 -0.043 0.000 2.483 425 V HA 0.469 4.589 4.120 0.000 0.000 0.297 425 V C 0.068 176.112 176.094 -0.083 0.000 1.027 425 V CA -0.437 61.806 62.300 -0.096 0.000 0.855 425 V CB 1.786 33.535 31.823 -0.123 0.000 0.995 425 V HN 0.662 nan 8.190 nan 0.000 0.424 426 S N 3.843 119.489 115.700 -0.090 0.000 2.648 426 S HA 0.881 5.351 4.470 0.000 0.000 0.305 426 S C -0.926 173.617 174.600 -0.095 0.000 1.094 426 S CA -0.822 57.340 58.200 -0.062 0.000 0.983 426 S CB 2.206 65.398 63.200 -0.013 0.000 1.101 426 S HN 0.418 nan 8.310 nan 0.000 0.514 427 V N 1.965 121.848 119.914 -0.053 0.000 2.444 427 V HA 0.529 4.649 4.120 0.000 0.000 0.294 427 V C -0.639 175.506 176.094 0.085 0.000 1.022 427 V CA -0.514 61.754 62.300 -0.054 0.000 0.850 427 V CB 1.378 33.131 31.823 -0.117 0.000 0.992 427 V HN 0.912 nan 8.190 nan 0.000 0.426 428 E N 3.288 123.524 120.200 0.061 0.000 2.199 428 E HA 0.427 4.778 4.350 0.000 0.000 0.269 428 E C -0.994 175.676 176.600 0.117 0.000 0.899 428 E CA -1.064 55.395 56.400 0.099 0.000 0.772 428 E CB 3.114 32.805 29.700 -0.014 0.000 1.155 428 E HN 0.463 nan 8.360 nan 0.000 0.408 429 L N 2.464 123.672 121.223 -0.025 0.000 2.361 429 L HA 0.146 4.486 4.340 0.000 0.000 0.278 429 L C 1.225 178.045 176.870 -0.082 0.000 1.113 429 L CA 0.467 55.146 54.840 -0.269 0.000 0.849 429 L CB 0.825 42.585 42.059 -0.498 0.000 1.155 429 L HN 0.760 nan 8.230 nan 0.000 0.452 430 A N 3.235 126.018 122.820 -0.062 0.000 1.903 430 A HA -0.264 4.056 4.320 0.000 0.000 0.219 430 A C 2.234 179.852 177.584 0.057 0.000 1.191 430 A CA 2.429 54.472 52.037 0.010 0.000 0.638 430 A CB -1.065 17.948 19.000 0.021 0.000 0.823 430 A HN 0.977 nan 8.150 nan 0.000 0.451 431 S N -0.169 115.525 115.700 -0.010 0.000 2.368 431 S HA -0.226 4.244 4.470 0.000 0.000 0.225 431 S C 1.671 176.260 174.600 -0.019 0.000 1.030 431 S CA 1.760 59.949 58.200 -0.018 0.000 0.999 431 S CB -0.636 62.537 63.200 -0.045 0.000 0.844 431 S HN 0.622 nan 8.310 nan 0.000 0.459 432 D N 0.429 120.815 120.400 -0.024 0.000 2.183 432 D HA -0.075 4.565 4.640 0.000 0.000 0.203 432 D C 1.629 177.933 176.300 0.005 0.000 0.969 432 D CA 0.829 54.816 54.000 -0.023 0.000 0.842 432 D CB -0.428 40.350 40.800 -0.037 0.000 0.957 432 D HN 0.405 nan 8.370 nan 0.000 0.484 433 F N 0.717 120.599 119.950 -0.114 0.000 2.095 433 F HA -0.124 4.403 4.527 0.000 0.000 0.298 433 F C 1.789 177.457 175.800 -0.220 0.000 1.104 433 F CA 1.414 59.333 58.000 -0.136 0.000 1.232 433 F CB -0.258 38.669 39.000 -0.122 0.000 0.987 433 F HN -0.001 nan 8.300 nan 0.000 0.475 434 L N -0.027 121.098 121.223 -0.164 0.000 2.056 434 L HA -0.197 4.143 4.340 0.000 0.000 0.207 434 L C 2.179 178.891 176.870 -0.262 0.000 1.078 434 L CA 1.306 55.942 54.840 -0.341 0.000 0.749 434 L CB -0.885 41.085 42.059 -0.148 0.000 0.901 434 L HN 0.060 nan 8.230 nan 0.000 0.433 435 D N 0.284 120.594 120.400 -0.150 0.000 2.149 435 D HA -0.175 4.466 4.640 0.000 0.000 0.198 435 D C 2.207 178.433 176.300 -0.124 0.000 0.990 435 D CA 1.230 55.163 54.000 -0.110 0.000 0.839 435 D CB -0.174 40.584 40.800 -0.069 0.000 0.948 435 D HN 0.310 nan 8.370 nan 0.000 0.460 436 R N 0.169 120.574 120.500 -0.158 0.000 2.299 436 R HA 0.163 4.503 4.340 0.000 0.000 0.197 436 R C 0.250 176.445 176.300 -0.175 0.000 0.971 436 R CA -0.085 55.932 56.100 -0.139 0.000 1.030 436 R CB 0.229 30.460 30.300 -0.116 0.000 0.932 436 R HN 0.088 nan 8.270 nan 0.000 0.477 437 R N 0.964 121.297 120.500 -0.278 0.000 3.333 437 R HA -0.132 4.208 4.340 0.000 0.000 0.256 437 R C -0.304 175.875 176.300 -0.201 0.000 1.010 437 R CA 0.576 56.530 56.100 -0.243 0.000 0.680 437 R CB -2.203 28.064 30.300 -0.055 0.000 1.102 437 R HN 0.100 nan 8.270 nan 0.000 0.440 438 S N 1.239 116.672 115.700 -0.445 0.000 2.544 438 S HA 0.160 4.631 4.470 0.000 0.000 0.290 438 S C -1.787 172.765 174.600 -0.080 0.000 1.276 438 S CA -0.989 57.048 58.200 -0.272 0.000 1.075 438 S CB 0.616 63.594 63.200 -0.369 0.000 0.849 438 S HN 0.082 nan 8.310 nan 0.000 0.494 439 P HA 0.225 nan 4.420 nan 0.000 0.268 439 P C -1.176 176.086 177.300 -0.063 0.000 1.204 439 P CA -0.276 62.805 63.100 -0.032 0.000 0.768 439 P CB 0.668 32.501 31.700 0.222 0.000 0.842 440 V N 4.200 123.860 119.914 -0.423 0.000 2.789 440 V HA 0.564 4.684 4.120 0.000 0.000 0.311 440 V C -0.428 175.246 176.094 -0.700 0.000 1.073 440 V CA -0.268 61.904 62.300 -0.213 0.000 0.921 440 V CB 1.502 33.410 31.823 0.141 0.000 1.009 440 V HN 0.396 nan 8.190 nan 0.000 0.426 441 F N 1.243 121.240 119.950 0.079 0.000 2.706 441 F HA 0.561 5.088 4.527 0.000 0.000 0.328 441 F C 1.240 177.072 175.800 0.053 0.000 1.123 441 F CA -0.941 57.088 58.000 0.047 0.000 0.978 441 F CB 1.343 40.365 39.000 0.036 0.000 1.404 441 F HN 0.366 nan 8.300 nan 0.000 0.497 442 R N 0.542 121.196 120.500 0.258 0.000 2.117 442 R HA -0.189 4.151 4.340 0.000 0.000 0.243 442 R C 0.747 177.127 176.300 0.133 0.000 1.143 442 R CA 2.373 58.564 56.100 0.153 0.000 0.968 442 R CB -0.467 29.913 30.300 0.132 0.000 0.863 442 R HN 0.774 nan 8.270 nan 0.000 0.444 443 D N -0.440 120.053 120.400 0.154 0.000 2.319 443 D HA 0.013 4.653 4.640 0.000 0.000 0.230 443 D C -0.608 175.761 176.300 0.114 0.000 1.094 443 D CA -0.002 54.064 54.000 0.110 0.000 0.856 443 D CB -0.092 40.755 40.800 0.078 0.000 0.915 443 D HN 0.036 nan 8.370 nan 0.000 0.517 444 D N 0.244 120.727 120.400 0.139 0.000 2.175 444 D HA 0.266 4.906 4.640 0.000 0.000 0.248 444 D C -0.268 176.089 176.300 0.094 0.000 1.047 444 D CA -0.122 53.948 54.000 0.118 0.000 0.883 444 D CB 1.680 42.568 40.800 0.147 0.000 1.180 444 D HN -0.163 nan 8.370 nan 0.000 0.438 445 T N 1.627 116.221 114.554 0.067 0.000 2.743 445 T HA 0.321 4.671 4.350 0.000 0.000 0.292 445 T C -0.248 174.460 174.700 0.012 0.000 0.972 445 T CA -0.357 61.783 62.100 0.066 0.000 0.967 445 T CB 0.271 69.186 68.868 0.079 0.000 0.926 445 T HN 0.328 nan 8.240 nan 0.000 0.459 446 C N 4.191 123.507 119.300 0.027 0.000 2.298 446 C HA 0.630 5.090 4.460 0.000 0.000 0.323 446 C C 0.295 175.175 174.990 -0.184 0.000 1.284 446 C CA -0.923 58.011 59.018 -0.139 0.000 1.577 446 C CB 0.033 27.753 27.740 -0.034 0.000 2.249 446 C HN 0.647 nan 8.230 nan 0.000 0.497 447 V N 4.238 123.928 119.914 -0.373 0.000 2.357 447 V HA 0.451 4.571 4.120 0.000 0.000 0.284 447 V C -0.585 175.255 176.094 -0.423 0.000 1.018 447 V CA -0.202 61.976 62.300 -0.204 0.000 0.841 447 V CB 0.788 32.558 31.823 -0.089 0.000 0.991 447 V HN 0.695 nan 8.190 nan 0.000 0.437 448 F N 3.813 123.722 119.950 -0.069 0.000 2.426 448 F HA 0.614 5.142 4.527 0.000 0.000 0.348 448 F C 0.076 175.842 175.800 -0.056 0.000 1.124 448 F CA -0.730 57.223 58.000 -0.078 0.000 1.008 448 F CB 1.938 40.889 39.000 -0.081 0.000 1.139 448 F HN 0.179 nan 8.300 nan 0.000 0.452 449 V N 2.676 122.633 119.914 0.072 0.000 2.417 449 V HA 0.680 4.800 4.120 0.000 0.000 0.291 449 V C -0.463 175.670 176.094 0.065 0.000 1.024 449 V CA -0.487 61.844 62.300 0.051 0.000 0.861 449 V CB 1.612 33.444 31.823 0.015 0.000 0.985 449 V HN 0.744 nan 8.190 nan 0.000 0.436 450 S N 2.728 118.463 115.700 0.059 0.000 2.592 450 S HA 0.271 4.741 4.470 0.000 0.000 0.275 450 S C 0.236 174.862 174.600 0.043 0.000 1.169 450 S CA -0.421 57.809 58.200 0.050 0.000 0.958 450 S CB 2.051 65.279 63.200 0.047 0.000 1.095 450 S HN 0.731 nan 8.310 nan 0.000 0.471 451 Q N 2.707 122.531 119.800 0.040 0.000 1.990 451 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 451 Q C 1.923 177.936 176.000 0.022 0.000 0.980 451 Q CA 2.732 58.556 55.803 0.035 0.000 0.832 451 Q CB -0.624 28.135 28.738 0.035 0.000 0.897 451 Q HN 0.866 nan 8.270 nan 0.000 0.427 452 S N -1.379 114.329 115.700 0.013 0.000 2.428 452 S HA 0.062 4.533 4.470 0.000 0.000 0.230 452 S C 1.530 176.130 174.600 0.000 0.000 1.014 452 S CA 1.143 59.343 58.200 0.000 0.000 0.957 452 S CB -0.263 62.934 63.200 -0.006 0.000 0.784 452 S HN 0.661 nan 8.310 nan 0.000 0.499 453 G N 1.031 109.836 108.800 0.007 0.000 2.155 453 G HA2 -0.230 3.731 3.960 0.000 0.000 0.257 453 G HA3 -0.230 3.731 3.960 0.000 0.000 0.257 453 G C 0.481 175.370 174.900 -0.017 0.000 0.983 453 G CA 0.566 45.666 45.100 -0.000 0.000 0.676 453 G HN 0.557 nan 8.290 nan 0.000 0.528 454 E N -0.290 119.901 120.200 -0.014 0.000 2.641 454 E HA 0.085 4.435 4.350 0.000 0.000 0.224 454 E C 0.575 177.165 176.600 -0.017 0.000 0.951 454 E CA 0.314 56.701 56.400 -0.020 0.000 1.102 454 E CB 0.331 30.019 29.700 -0.019 0.000 1.091 454 E HN 0.399 nan 8.360 nan 0.000 0.507 455 T N 1.944 116.492 114.554 -0.010 0.000 2.831 455 T HA 0.104 4.455 4.350 0.000 0.000 0.291 455 T C 1.467 176.162 174.700 -0.009 0.000 0.981 455 T CA 0.547 62.643 62.100 -0.007 0.000 1.174 455 T CB 1.248 70.117 68.868 0.001 0.000 0.929 455 T HN 0.133 nan 8.240 nan 0.000 0.532 456 A N 3.763 126.577 122.820 -0.010 0.000 1.917 456 A HA -0.166 4.154 4.320 0.000 0.000 0.219 456 A C 2.130 179.712 177.584 -0.003 0.000 1.182 456 A CA 1.553 53.584 52.037 -0.010 0.000 0.633 456 A CB -0.358 18.636 19.000 -0.009 0.000 0.819 456 A HN 0.776 nan 8.150 nan 0.000 0.448 457 D N -0.454 119.946 120.400 0.001 0.000 2.183 457 D HA -0.042 4.598 4.640 0.000 0.000 0.203 457 D C 2.280 178.603 176.300 0.038 0.000 0.969 457 D CA 1.343 55.350 54.000 0.013 0.000 0.842 457 D CB -0.214 40.588 40.800 0.002 0.000 0.957 457 D HN 0.396 nan 8.370 nan 0.000 0.484 458 S N 0.483 116.205 115.700 0.036 0.000 2.368 458 S HA -0.075 4.395 4.470 0.000 0.000 0.225 458 S C 2.201 176.801 174.600 0.001 0.000 1.030 458 S CA 0.509 58.753 58.200 0.073 0.000 0.999 458 S CB -0.060 63.184 63.200 0.074 0.000 0.844 458 S HN 0.265 nan 8.310 nan 0.000 0.459 459 I N 1.328 121.874 120.570 -0.040 0.000 2.252 459 I HA -0.166 4.004 4.170 0.000 0.000 0.245 459 I C 2.049 178.131 176.117 -0.059 0.000 1.102 459 I CA 1.015 62.260 61.300 -0.090 0.000 1.385 459 I CB -0.369 37.590 38.000 -0.067 0.000 1.064 459 I HN 0.222 nan 8.210 nan 0.000 0.414 460 L N 0.466 121.688 121.223 -0.003 0.000 2.046 460 L HA -0.205 4.135 4.340 0.000 0.000 0.208 460 L C 2.872 179.801 176.870 0.099 0.000 1.077 460 L CA 1.384 56.246 54.840 0.036 0.000 0.747 460 L CB -0.757 41.322 42.059 0.033 0.000 0.896 460 L HN 0.243 nan 8.230 nan 0.000 0.432 461 A N -0.017 122.883 122.820 0.134 0.000 1.902 461 A HA -0.232 4.088 4.320 0.000 0.000 0.217 461 A C 2.205 179.965 177.584 0.294 0.000 1.181 461 A CA 1.671 53.882 52.037 0.290 0.000 0.623 461 A CB -0.709 18.474 19.000 0.305 0.000 0.818 461 A HN 0.317 nan 8.150 nan 0.000 0.443 462 L N -0.384 120.786 121.223 -0.088 0.000 1.989 462 L HA -0.225 4.115 4.340 0.000 0.000 0.211 462 L C 2.410 179.192 176.870 -0.147 0.000 1.071 462 L CA 2.355 56.864 54.840 -0.551 0.000 0.749 462 L CB -0.795 40.736 42.059 -0.880 0.000 0.890 462 L HN 0.379 nan 8.230 nan 0.000 0.431 463 Q N -1.382 118.382 119.800 -0.060 0.000 2.135 463 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 463 Q C 2.210 178.268 176.000 0.097 0.000 0.981 463 Q CA 2.176 57.979 55.803 0.001 0.000 0.856 463 Q CB -0.727 28.014 28.738 0.005 0.000 0.902 463 Q HN 0.712 nan 8.270 nan 0.000 0.425 464 Y N 0.271 120.599 120.300 0.046 0.000 2.163 464 Y HA -0.244 4.307 4.550 0.000 0.000 0.288 464 Y C 2.451 178.414 175.900 0.105 0.000 1.136 464 Y CA 1.482 59.628 58.100 0.078 0.000 1.147 464 Y CB -0.383 38.160 38.460 0.138 0.000 0.987 464 Y HN 0.113 nan 8.280 nan 0.000 0.509 465 C N 0.177 119.722 119.300 0.408 0.000 2.440 465 C HA -0.140 4.320 4.460 0.000 0.000 0.278 465 C C 2.787 177.857 174.990 0.134 0.000 1.295 465 C CA 1.024 60.220 59.018 0.297 0.000 1.738 465 C CB -1.462 26.550 27.740 0.453 0.000 1.987 465 C HN 0.598 nan 8.230 nan 0.000 0.492 466 L N 0.582 121.857 121.223 0.086 0.000 2.017 466 L HA -0.170 4.170 4.340 0.000 0.000 0.208 466 L C 2.742 179.626 176.870 0.023 0.000 1.073 466 L CA 1.732 56.600 54.840 0.047 0.000 0.745 466 L CB -0.714 41.321 42.059 -0.040 0.000 0.894 466 L HN 0.425 nan 8.230 nan 0.000 0.432 467 E N 0.374 120.561 120.200 -0.021 0.000 2.204 467 E HA -0.210 4.140 4.350 0.000 0.000 0.195 467 E C 2.009 178.557 176.600 -0.086 0.000 0.990 467 E CA 0.862 57.229 56.400 -0.056 0.000 0.821 467 E CB 0.185 29.834 29.700 -0.085 0.000 0.750 467 E HN 0.386 nan 8.360 nan 0.000 0.477 468 R N -1.291 119.135 120.500 -0.123 0.000 2.310 468 R HA 0.094 4.434 4.340 0.000 0.000 0.202 468 R C 1.139 177.414 176.300 -0.043 0.000 0.933 468 R CA 0.526 56.532 56.100 -0.155 0.000 1.054 468 R CB 0.589 30.698 30.300 -0.319 0.000 0.985 468 R HN 0.287 nan 8.270 nan 0.000 0.489 469 G N 0.057 108.871 108.800 0.022 0.000 2.175 469 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 469 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 469 G C 0.250 175.207 174.900 0.096 0.000 0.982 469 G CA -0.073 45.068 45.100 0.068 0.000 0.641 469 G HN 0.493 nan 8.290 nan 0.000 0.527 470 A N -0.141 122.746 122.820 0.111 0.000 2.425 470 A HA 0.666 4.986 4.320 0.000 0.000 0.242 470 A C 0.550 178.223 177.584 0.149 0.000 1.077 470 A CA 0.233 52.351 52.037 0.135 0.000 0.781 470 A CB 0.602 19.698 19.000 0.161 0.000 1.020 470 A HN 1.536 nan 8.150 nan 0.000 0.494 471 L N 2.148 123.422 121.223 0.085 0.000 2.367 471 L HA 0.491 4.831 4.340 0.000 0.000 0.275 471 L C 0.690 177.665 176.870 0.174 0.000 1.129 471 L CA 0.992 55.837 54.840 0.008 0.000 0.839 471 L CB 0.705 42.772 42.059 0.014 0.000 1.133 471 L HN 0.829 nan 8.230 nan 0.000 0.453 472 T N 2.533 117.300 114.554 0.356 0.000 2.863 472 T HA 0.787 5.137 4.350 0.000 0.000 0.285 472 T C -0.757 174.024 174.700 0.136 0.000 1.009 472 T CA -0.763 61.529 62.100 0.320 0.000 0.989 472 T CB 1.506 70.539 68.868 0.275 0.000 1.004 472 T HN 0.393 nan 8.240 nan 0.000 0.455 473 V N 1.927 121.923 119.914 0.138 0.000 2.577 473 V HA 0.789 4.909 4.120 0.000 0.000 0.303 473 V C 0.634 176.745 176.094 0.028 0.000 1.042 473 V CA -0.782 61.501 62.300 -0.029 0.000 0.872 473 V CB 1.883 33.678 31.823 -0.047 0.000 0.998 473 V HN 1.290 nan 8.190 nan 0.000 0.423 474 G N 4.442 113.188 108.800 -0.090 0.000 2.371 474 G HA2 0.710 4.670 3.960 0.000 0.000 0.326 474 G HA3 0.710 4.670 3.960 0.000 0.000 0.326 474 G C -0.825 174.010 174.900 -0.109 0.000 1.127 474 G CA -0.436 44.633 45.100 -0.053 0.000 0.885 474 G HN 0.479 nan 8.290 nan 0.000 0.477 475 I N 2.786 123.334 120.570 -0.037 0.000 2.495 475 I HA 0.307 4.477 4.170 0.000 0.000 0.277 475 I C -0.609 175.512 176.117 0.006 0.000 1.045 475 I CA -0.523 60.754 61.300 -0.038 0.000 1.135 475 I CB 0.918 38.924 38.000 0.010 0.000 1.241 475 I HN 0.051 nan 8.210 nan 0.000 0.469 476 V N 5.382 125.305 119.914 0.014 0.000 2.925 476 V HA 0.383 4.504 4.120 0.000 0.000 0.311 476 V C 0.670 176.833 176.094 0.116 0.000 1.104 476 V CA -0.558 61.782 62.300 0.066 0.000 0.954 476 V CB 2.621 34.489 31.823 0.075 0.000 1.022 476 V HN 0.607 nan 8.190 nan 0.000 0.427 477 N N 1.244 119.991 118.700 0.079 0.000 2.368 477 N HA -0.002 4.738 4.740 0.000 0.000 0.178 477 N C 0.739 176.264 175.510 0.025 0.000 1.021 477 N CA 0.651 53.735 53.050 0.057 0.000 0.875 477 N CB 0.301 38.808 38.487 0.034 0.000 1.020 477 N HN 0.629 nan 8.380 nan 0.000 0.433 478 S N 1.087 116.797 115.700 0.016 0.000 2.405 478 S HA 0.201 4.671 4.470 0.000 0.000 0.291 478 S C -0.138 174.421 174.600 -0.067 0.000 1.137 478 S CA -0.555 57.627 58.200 -0.030 0.000 1.061 478 S CB 0.825 64.012 63.200 -0.022 0.000 1.001 478 S HN 0.048 nan 8.310 nan 0.000 0.507 479 V N 3.283 123.068 119.914 -0.215 0.000 2.694 479 V HA 0.241 4.361 4.120 0.000 0.000 0.306 479 V C 1.579 177.563 176.094 -0.183 0.000 1.054 479 V CA 0.976 63.001 62.300 -0.459 0.000 1.161 479 V CB -0.035 31.455 31.823 -0.554 0.000 0.916 479 V HN 1.191 nan 8.190 nan 0.000 0.490 480 G N 3.795 112.551 108.800 -0.072 0.000 2.187 480 G HA2 -0.283 3.677 3.960 0.000 0.000 0.261 480 G HA3 -0.283 3.677 3.960 0.000 0.000 0.261 480 G C 0.429 175.323 174.900 -0.010 0.000 1.000 480 G CA 0.501 45.595 45.100 -0.009 0.000 0.718 480 G HN 1.249 nan 8.290 nan 0.000 0.519 481 S N -0.777 114.921 115.700 -0.003 0.000 2.606 481 S HA 0.582 5.052 4.470 0.000 0.000 0.257 481 S C 1.639 176.229 174.600 -0.018 0.000 1.327 481 S CA 0.564 58.757 58.200 -0.013 0.000 0.984 481 S CB 1.307 64.502 63.200 -0.008 0.000 0.941 481 S HN 0.535 nan 8.310 nan 0.000 0.576 482 S N 0.646 116.327 115.700 -0.033 0.000 2.359 482 S HA -0.130 4.340 4.470 0.000 0.000 0.224 482 S C 1.973 176.527 174.600 -0.076 0.000 1.035 482 S CA 1.812 59.981 58.200 -0.052 0.000 1.018 482 S CB -0.638 62.529 63.200 -0.055 0.000 0.876 482 S HN 0.651 nan 8.310 nan 0.000 0.448 483 M N 0.837 120.393 119.600 -0.074 0.000 2.229 483 M HA -0.069 4.411 4.480 0.000 0.000 0.264 483 M C 2.508 178.753 176.300 -0.092 0.000 1.063 483 M CA 1.037 56.272 55.300 -0.107 0.000 1.114 483 M CB -0.494 32.060 32.600 -0.076 0.000 1.387 483 M HN 0.343 nan 8.290 nan 0.000 0.420 484 S N 0.577 116.259 115.700 -0.029 0.000 2.355 484 S HA -0.092 4.378 4.470 0.000 0.000 0.222 484 S C 1.952 176.527 174.600 -0.041 0.000 1.031 484 S CA 1.084 59.283 58.200 -0.001 0.000 0.993 484 S CB -0.039 63.276 63.200 0.191 0.000 0.859 484 S HN 0.407 nan 8.310 nan 0.000 0.453 485 R N 0.380 120.860 120.500 -0.034 0.000 2.083 485 R HA -0.067 4.273 4.340 0.000 0.000 0.237 485 R C 2.652 178.890 176.300 -0.104 0.000 1.137 485 R CA 1.899 57.968 56.100 -0.053 0.000 0.951 485 R CB -0.381 29.893 30.300 -0.044 0.000 0.851 485 R HN 0.563 nan 8.270 nan 0.000 0.434 486 Q N 0.072 119.789 119.800 -0.138 0.000 2.389 486 Q HA -0.008 4.332 4.340 0.000 0.000 0.204 486 Q C 0.333 176.166 176.000 -0.278 0.000 0.944 486 Q CA 0.800 56.488 55.803 -0.192 0.000 0.908 486 Q CB 0.429 29.053 28.738 -0.191 0.000 1.002 486 Q HN 0.372 nan 8.270 nan 0.000 0.493 487 T N -2.271 112.127 114.554 -0.259 0.000 2.899 487 T HA 0.074 4.424 4.350 0.000 0.000 0.295 487 T C 0.368 174.881 174.700 -0.310 0.000 1.033 487 T CA -0.389 61.546 62.100 -0.274 0.000 1.084 487 T CB 0.898 69.657 68.868 -0.181 0.000 0.979 487 T HN 0.152 nan 8.240 nan 0.000 0.532 488 H N 0.171 119.089 119.070 -0.254 0.000 2.326 488 H HA 0.156 4.712 4.556 0.000 0.000 0.301 488 H C 1.366 176.317 175.328 -0.629 0.000 1.081 488 H CA 1.728 57.552 56.048 -0.375 0.000 1.334 488 H CB -0.027 29.457 29.762 -0.464 0.000 1.385 488 H HN 0.940 nan 8.280 nan 0.000 0.504 489 C N -2.493 116.445 119.300 -0.603 0.000 3.335 489 C HA 0.942 5.402 4.460 0.000 0.000 0.356 489 C C 0.437 175.153 174.990 -0.456 0.000 1.570 489 C CA -0.089 58.516 59.018 -0.689 0.000 1.271 489 C CB 1.656 28.578 27.740 -1.364 0.000 1.873 489 C HN 0.616 nan 8.230 nan 0.000 0.439 490 G N -0.873 107.674 108.800 -0.421 0.000 2.323 490 G HA2 0.559 4.519 3.960 0.000 0.000 0.291 490 G HA3 0.559 4.519 3.960 0.000 0.000 0.291 490 G C -2.207 172.466 174.900 -0.378 0.000 1.278 490 G CA 0.144 45.011 45.100 -0.389 0.000 0.860 490 G HN 1.646 nan 8.290 nan 0.000 0.504 491 V N 0.614 120.316 119.914 -0.354 0.000 2.525 491 V HA 0.470 4.590 4.120 0.000 0.000 0.299 491 V C -0.711 175.241 176.094 -0.236 0.000 1.034 491 V CA -0.798 61.341 62.300 -0.267 0.000 0.863 491 V CB 1.422 33.129 31.823 -0.192 0.000 0.999 491 V HN 0.773 nan 8.190 nan 0.000 0.423 492 H N 4.113 123.147 119.070 -0.059 0.000 2.620 492 H HA 0.336 4.893 4.556 0.000 0.000 0.313 492 H C 1.391 176.701 175.328 -0.030 0.000 1.075 492 H CA -0.278 55.746 56.048 -0.039 0.000 1.397 492 H CB 1.509 31.251 29.762 -0.032 0.000 1.446 492 H HN 0.780 nan 8.280 nan 0.000 0.493 493 I N -0.510 120.121 120.570 0.101 0.000 2.928 493 I HA -0.089 4.081 4.170 0.000 0.000 0.266 493 I C -0.081 176.065 176.117 0.048 0.000 1.234 493 I CA 0.153 61.484 61.300 0.051 0.000 1.483 493 I CB 0.035 38.059 38.000 0.040 0.000 1.097 493 I HN 0.565 nan 8.210 nan 0.000 0.455 494 N N 1.115 119.849 118.700 0.057 0.000 2.754 494 N HA -0.209 4.531 4.740 0.000 0.000 0.248 494 N C 0.803 176.335 175.510 0.036 0.000 1.093 494 N CA 0.965 54.038 53.050 0.038 0.000 0.699 494 N CB -1.390 37.119 38.487 0.037 0.000 1.016 494 N HN 0.736 nan 8.380 nan 0.000 0.552 495 A N -0.353 122.487 122.820 0.034 0.000 2.169 495 A HA 0.500 4.821 4.320 0.000 0.000 0.212 495 A C 1.444 179.046 177.584 0.030 0.000 1.153 495 A CA 1.452 53.510 52.037 0.035 0.000 0.756 495 A CB -0.089 18.931 19.000 0.033 0.000 0.813 495 A HN 1.439 nan 8.150 nan 0.000 0.471 496 G N -0.670 108.142 108.800 0.020 0.000 2.795 496 G HA2 -0.067 3.894 3.960 0.000 0.000 0.664 496 G HA3 -0.067 3.894 3.960 0.000 0.000 0.664 496 G C -2.943 171.957 174.900 0.001 0.000 1.381 496 G CA -0.456 44.651 45.100 0.013 0.000 0.853 496 G HN 0.321 nan 8.290 nan 0.000 0.545 497 P HA 0.281 nan 4.420 nan 0.000 0.268 497 P C -0.455 176.820 177.300 -0.041 0.000 1.205 497 P CA 0.375 63.453 63.100 -0.037 0.000 0.771 497 P CB 0.840 32.507 31.700 -0.056 0.000 0.858 498 E N 2.070 122.237 120.200 -0.056 0.000 2.165 498 E HA 0.227 4.577 4.350 0.000 0.000 0.266 498 E C 0.486 177.013 176.600 -0.122 0.000 0.889 498 E CA -0.723 55.643 56.400 -0.057 0.000 0.756 498 E CB 1.270 30.957 29.700 -0.022 0.000 1.131 498 E HN 0.300 nan 8.360 nan 0.000 0.411 499 I N 1.187 121.641 120.570 -0.193 0.000 3.339 499 I HA 0.082 4.252 4.170 0.000 0.000 0.285 499 I C 1.328 177.380 176.117 -0.109 0.000 1.201 499 I CA 0.370 61.484 61.300 -0.310 0.000 1.434 499 I CB -0.904 36.520 38.000 -0.960 0.000 1.152 499 I HN 0.461 nan 8.210 nan 0.000 0.443 500 G N 1.336 110.137 108.800 0.003 0.000 2.391 500 G HA2 0.164 4.124 3.960 0.000 0.000 0.234 500 G HA3 0.164 4.124 3.960 0.000 0.000 0.234 500 G C 1.099 176.010 174.900 0.017 0.000 1.284 500 G CA 0.009 45.142 45.100 0.055 0.000 0.873 500 G HN 0.073 nan 8.290 nan 0.000 0.549 501 V N 2.464 122.393 119.914 0.025 0.000 2.515 501 V HA 0.226 4.346 4.120 0.000 0.000 0.250 501 V C 1.800 177.893 176.094 -0.002 0.000 1.058 501 V CA 2.092 64.398 62.300 0.009 0.000 1.064 501 V CB -0.674 31.160 31.823 0.018 0.000 0.675 501 V HN 0.940 nan 8.190 nan 0.000 0.461 502 A N -0.316 122.503 122.820 -0.003 0.000 2.312 502 A HA 0.631 4.951 4.320 0.000 0.000 0.326 502 A C 0.185 177.771 177.584 0.005 0.000 1.172 502 A CA 0.012 52.043 52.037 -0.010 0.000 0.821 502 A CB 1.090 20.074 19.000 -0.027 0.000 1.166 502 A HN 0.306 nan 8.150 nan 0.000 0.493 503 S N 0.457 116.165 115.700 0.014 0.000 2.510 503 S HA 0.383 4.853 4.470 0.000 0.000 0.279 503 S C 1.263 175.891 174.600 0.047 0.000 1.284 503 S CA 0.290 58.514 58.200 0.040 0.000 1.059 503 S CB 0.114 63.355 63.200 0.068 0.000 0.901 503 S HN 1.060 nan 8.310 nan 0.000 0.491 504 T N 2.815 117.400 114.554 0.052 0.000 3.393 504 T HA 0.164 4.514 4.350 0.000 0.000 0.231 504 T C 1.598 176.355 174.700 0.096 0.000 0.983 504 T CA 0.085 62.219 62.100 0.057 0.000 1.272 504 T CB -0.582 68.290 68.868 0.006 0.000 1.214 504 T HN 0.635 nan 8.240 nan 0.000 0.368 505 K N 2.048 122.481 120.400 0.055 0.000 2.283 505 K HA 0.282 4.602 4.320 0.000 0.000 0.202 505 K C 2.394 179.035 176.600 0.069 0.000 1.048 505 K CA 1.123 57.440 56.287 0.051 0.000 0.948 505 K CB -0.494 32.021 32.500 0.026 0.000 0.742 505 K HN 0.385 nan 8.250 nan 0.000 0.458 506 A N 0.852 123.722 122.820 0.083 0.000 1.968 506 A HA -0.124 4.196 4.320 0.000 0.000 0.217 506 A C 1.989 179.645 177.584 0.121 0.000 1.169 506 A CA 0.870 52.957 52.037 0.083 0.000 0.638 506 A CB -0.698 18.347 19.000 0.074 0.000 0.812 506 A HN 0.537 nan 8.150 nan 0.000 0.446 507 Y N 1.882 122.211 120.300 0.047 0.000 2.133 507 Y HA -0.224 4.326 4.550 0.000 0.000 0.287 507 Y C 2.860 178.821 175.900 0.102 0.000 1.134 507 Y CA 2.617 60.765 58.100 0.079 0.000 1.133 507 Y CB -0.737 37.770 38.460 0.078 0.000 0.987 507 Y HN 0.413 nan 8.280 nan 0.000 0.502 508 T N -2.861 111.719 114.554 0.043 0.000 2.788 508 T HA -0.159 4.192 4.350 0.000 0.000 0.268 508 T C 2.097 176.736 174.700 -0.103 0.000 1.044 508 T CA 1.570 63.602 62.100 -0.113 0.000 1.139 508 T CB -0.858 67.980 68.868 -0.050 0.000 0.867 508 T HN 0.283 nan 8.240 nan 0.000 0.454 509 S N 1.366 117.050 115.700 -0.027 0.000 2.383 509 S HA -0.066 4.404 4.470 0.000 0.000 0.227 509 S C 2.301 176.903 174.600 0.003 0.000 1.026 509 S CA 0.915 59.110 58.200 -0.007 0.000 0.981 509 S CB -0.352 62.859 63.200 0.018 0.000 0.818 509 S HN 0.601 nan 8.310 nan 0.000 0.472 510 Q N -0.551 119.248 119.800 -0.001 0.000 2.050 510 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 510 Q C 1.951 177.972 176.000 0.034 0.000 0.980 510 Q CA 1.620 57.430 55.803 0.012 0.000 0.840 510 Q CB -0.321 28.417 28.738 0.000 0.000 0.898 510 Q HN 0.601 nan 8.270 nan 0.000 0.424 511 Y N 1.279 121.446 120.300 -0.221 0.000 2.128 511 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 511 Y C 1.834 177.668 175.900 -0.109 0.000 1.154 511 Y CA 1.318 59.284 58.100 -0.224 0.000 1.149 511 Y CB -0.444 37.758 38.460 -0.430 0.000 0.976 511 Y HN 0.044 nan 8.280 nan 0.000 0.505 512 I N 0.061 120.707 120.570 0.127 0.000 2.163 512 I HA -0.354 3.816 4.170 0.000 0.000 0.243 512 I C 2.699 178.856 176.117 0.066 0.000 1.085 512 I CA 1.418 62.753 61.300 0.059 0.000 1.347 512 I CB -0.845 37.144 38.000 -0.018 0.000 1.044 512 I HN 0.274 nan 8.210 nan 0.000 0.408 513 A N 0.800 123.657 122.820 0.061 0.000 1.908 513 A HA -0.184 4.136 4.320 0.000 0.000 0.218 513 A C 2.309 179.979 177.584 0.143 0.000 1.181 513 A CA 1.556 53.634 52.037 0.068 0.000 0.627 513 A CB -0.903 18.125 19.000 0.045 0.000 0.818 513 A HN 0.392 nan 8.150 nan 0.000 0.445 514 L N -0.627 120.706 121.223 0.184 0.000 2.046 514 L HA -0.165 4.176 4.340 0.000 0.000 0.208 514 L C 2.550 179.517 176.870 0.161 0.000 1.077 514 L CA 1.100 56.130 54.840 0.316 0.000 0.747 514 L CB -0.556 41.669 42.059 0.276 0.000 0.896 514 L HN 0.254 nan 8.230 nan 0.000 0.432 515 V N -0.297 119.660 119.914 0.071 0.000 2.287 515 V HA -0.358 3.763 4.120 0.000 0.000 0.248 515 V C 2.491 178.520 176.094 -0.109 0.000 1.053 515 V CA 2.062 64.325 62.300 -0.062 0.000 1.027 515 V CB -0.474 31.361 31.823 0.019 0.000 0.646 515 V HN 0.416 nan 8.190 nan 0.000 0.447 516 M N -1.300 118.290 119.600 -0.018 0.000 2.159 516 M HA -0.165 4.315 4.480 0.000 0.000 0.263 516 M C 2.200 178.532 176.300 0.053 0.000 1.063 516 M CA 1.856 57.143 55.300 -0.022 0.000 1.110 516 M CB -0.486 32.108 32.600 -0.010 0.000 1.374 516 M HN 0.439 nan 8.290 nan 0.000 0.411 517 F N 1.483 121.382 119.950 -0.085 0.000 2.146 517 F HA -0.084 4.443 4.527 0.000 0.000 0.298 517 F C 2.389 178.076 175.800 -0.187 0.000 1.096 517 F CA 1.321 59.301 58.000 -0.033 0.000 1.275 517 F CB -0.914 38.173 39.000 0.145 0.000 1.008 517 F HN 0.055 nan 8.300 nan 0.000 0.480 518 A N 0.720 123.173 122.820 -0.613 0.000 1.933 518 A HA -0.141 4.179 4.320 0.000 0.000 0.218 518 A C 2.440 179.783 177.584 -0.402 0.000 1.175 518 A CA 1.694 53.136 52.037 -0.992 0.000 0.628 518 A CB -1.163 16.954 19.000 -1.473 0.000 0.814 518 A HN 0.474 nan 8.150 nan 0.000 0.444 519 L N -0.534 120.505 121.223 -0.307 0.000 2.046 519 L HA -0.165 4.175 4.340 0.000 0.000 0.208 519 L C 2.887 179.771 176.870 0.023 0.000 1.077 519 L CA 1.458 56.123 54.840 -0.292 0.000 0.747 519 L CB -0.433 41.412 42.059 -0.356 0.000 0.896 519 L HN 0.335 nan 8.230 nan 0.000 0.432 520 S N 0.127 115.852 115.700 0.042 0.000 2.356 520 S HA -0.155 4.315 4.470 0.000 0.000 0.223 520 S C 1.948 176.627 174.600 0.132 0.000 1.032 520 S CA 1.222 59.495 58.200 0.122 0.000 1.005 520 S CB -0.364 62.940 63.200 0.173 0.000 0.867 520 S HN 0.297 nan 8.310 nan 0.000 0.449 521 L N 1.640 122.926 121.223 0.105 0.000 2.187 521 L HA -0.084 4.256 4.340 0.000 0.000 0.213 521 L C 1.868 178.773 176.870 0.058 0.000 1.100 521 L CA 1.223 56.108 54.840 0.075 0.000 0.765 521 L CB -0.500 41.553 42.059 -0.011 0.000 0.904 521 L HN 0.386 nan 8.230 nan 0.000 0.437 522 S N -1.745 114.007 115.700 0.087 0.000 2.602 522 S HA 0.044 4.514 4.470 0.000 0.000 0.240 522 S C 1.082 175.692 174.600 0.016 0.000 0.992 522 S CA -0.215 58.041 58.200 0.093 0.000 0.971 522 S CB -0.381 62.919 63.200 0.166 0.000 0.855 522 S HN 0.450 nan 8.310 nan 0.000 0.481 523 N N 1.435 120.167 118.700 0.054 0.000 2.521 523 N HA -0.025 4.715 4.740 0.000 0.000 0.188 523 N C 0.415 175.864 175.510 -0.102 0.000 1.146 523 N CA 0.686 53.713 53.050 -0.039 0.000 0.893 523 N CB -0.394 38.139 38.487 0.077 0.000 0.975 523 N HN 0.414 nan 8.380 nan 0.000 0.451 524 D N -0.806 119.551 120.400 -0.072 0.000 2.363 524 D HA 0.088 4.728 4.640 0.000 0.000 0.214 524 D C -0.747 175.507 176.300 -0.076 0.000 1.093 524 D CA -0.166 53.797 54.000 -0.061 0.000 0.837 524 D CB 0.192 40.977 40.800 -0.025 0.000 0.948 524 D HN 0.155 nan 8.370 nan 0.000 0.507 525 S N -0.005 115.624 115.700 -0.118 0.000 2.438 525 S HA 0.294 4.764 4.470 0.000 0.000 0.293 525 S C 1.461 175.993 174.600 -0.114 0.000 1.141 525 S CA -0.694 57.448 58.200 -0.096 0.000 1.080 525 S CB 0.408 63.560 63.200 -0.079 0.000 0.978 525 S HN 0.154 nan 8.310 nan 0.000 0.479 526 I N 4.213 124.740 120.570 -0.072 0.000 2.142 526 I HA -0.176 3.994 4.170 0.000 0.000 0.240 526 I C 2.677 178.763 176.117 -0.052 0.000 1.078 526 I CA 1.573 62.837 61.300 -0.060 0.000 1.343 526 I CB -0.553 37.425 38.000 -0.038 0.000 1.046 526 I HN 0.832 nan 8.210 nan 0.000 0.405 527 S N 0.728 116.405 115.700 -0.038 0.000 2.419 527 S HA -0.198 4.272 4.470 0.000 0.000 0.235 527 S C 1.997 176.586 174.600 -0.020 0.000 1.019 527 S CA 1.030 59.217 58.200 -0.022 0.000 0.982 527 S CB -0.370 62.822 63.200 -0.013 0.000 0.789 527 S HN 0.308 nan 8.310 nan 0.000 0.490 528 R N 0.914 121.387 120.500 -0.044 0.000 2.276 528 R HA 0.363 4.703 4.340 0.000 0.000 0.196 528 R C 2.033 178.311 176.300 -0.037 0.000 0.961 528 R CA 0.563 56.649 56.100 -0.023 0.000 1.024 528 R CB -0.294 29.974 30.300 -0.054 0.000 0.940 528 R HN 0.420 nan 8.270 nan 0.000 0.480 529 K N -0.299 120.051 120.400 -0.083 0.000 2.032 529 K HA -0.073 4.247 4.320 0.000 0.000 0.209 529 K C 1.789 178.406 176.600 0.028 0.000 1.048 529 K CA 1.885 58.129 56.287 -0.072 0.000 0.927 529 K CB -0.646 31.818 32.500 -0.061 0.000 0.712 529 K HN 0.237 nan 8.250 nan 0.000 0.441 530 G N -0.070 108.747 108.800 0.028 0.000 2.402 530 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 530 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 530 G C 1.610 176.547 174.900 0.062 0.000 1.162 530 G CA 0.844 45.968 45.100 0.040 0.000 0.777 530 G HN 0.246 nan 8.290 nan 0.000 0.539 531 R N 0.224 120.768 120.500 0.074 0.000 2.081 531 R HA -0.063 4.277 4.340 0.000 0.000 0.235 531 R C 2.205 178.565 176.300 0.100 0.000 1.131 531 R CA 1.643 57.790 56.100 0.078 0.000 0.960 531 R CB -1.151 29.197 30.300 0.080 0.000 0.856 531 R HN 0.564 nan 8.270 nan 0.000 0.436 532 H N -0.003 119.060 119.070 -0.012 0.000 2.319 532 H HA -0.143 4.413 4.556 0.000 0.000 0.297 532 H C 1.823 177.149 175.328 -0.003 0.000 1.097 532 H CA 2.077 58.116 56.048 -0.015 0.000 1.285 532 H CB 0.179 29.929 29.762 -0.019 0.000 1.368 532 H HN 0.450 nan 8.280 nan 0.000 0.495 533 E N 0.392 120.677 120.200 0.141 0.000 2.051 533 E HA -0.175 4.175 4.350 0.000 0.000 0.192 533 E C 2.255 178.888 176.600 0.057 0.000 0.991 533 E CA 0.619 57.070 56.400 0.085 0.000 0.799 533 E CB -0.046 29.694 29.700 0.068 0.000 0.748 533 E HN 0.507 nan 8.360 nan 0.000 0.449 534 E N 0.897 121.123 120.200 0.044 0.000 2.049 534 E HA -0.243 4.107 4.350 0.000 0.000 0.198 534 E C 2.131 178.737 176.600 0.010 0.000 1.007 534 E CA 1.291 57.705 56.400 0.023 0.000 0.809 534 E CB -0.103 29.608 29.700 0.018 0.000 0.749 534 E HN 0.222 nan 8.360 nan 0.000 0.450 535 I N 0.560 121.126 120.570 -0.007 0.000 2.179 535 I HA -0.284 3.886 4.170 0.000 0.000 0.242 535 I C 2.492 178.608 176.117 -0.001 0.000 1.088 535 I CA 0.923 62.203 61.300 -0.033 0.000 1.357 535 I CB -0.217 37.730 38.000 -0.089 0.000 1.051 535 I HN 0.187 nan 8.210 nan 0.000 0.409 536 I N 0.504 121.083 120.570 0.015 0.000 2.163 536 I HA -0.297 3.873 4.170 0.000 0.000 0.243 536 I C 2.515 178.747 176.117 0.192 0.000 1.085 536 I CA 1.283 62.640 61.300 0.094 0.000 1.347 536 I CB -0.380 37.658 38.000 0.063 0.000 1.044 536 I HN 0.132 nan 8.210 nan 0.000 0.408 537 K N 0.845 121.317 120.400 0.120 0.000 2.103 537 K HA -0.108 4.212 4.320 0.000 0.000 0.207 537 K C 2.118 178.729 176.600 0.018 0.000 1.048 537 K CA 1.508 57.842 56.287 0.077 0.000 0.930 537 K CB -1.084 31.442 32.500 0.044 0.000 0.716 537 K HN 0.460 nan 8.250 nan 0.000 0.444 538 G N 1.529 110.336 108.800 0.013 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 1.708 176.598 174.900 -0.018 0.000 1.168 538 G CA 0.627 45.718 45.100 -0.015 0.000 0.771 538 G HN 0.190 nan 8.290 nan 0.000 0.551 539 L N -0.123 121.118 121.223 0.030 0.000 2.079 539 L HA -0.156 4.184 4.340 0.000 0.000 0.210 539 L C 3.001 179.882 176.870 0.018 0.000 1.081 539 L CA 1.472 56.347 54.840 0.059 0.000 0.752 539 L CB -0.400 41.747 42.059 0.146 0.000 0.896 539 L HN 0.328 nan 8.230 nan 0.000 0.433 540 Q N 0.381 120.123 119.800 -0.097 0.000 2.135 540 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 540 Q C 1.866 177.678 176.000 -0.313 0.000 0.981 540 Q CA 1.652 57.084 55.803 -0.619 0.000 0.856 540 Q CB 0.147 28.367 28.738 -0.864 0.000 0.902 540 Q HN 0.451 nan 8.270 nan 0.000 0.425 541 K N -0.342 119.960 120.400 -0.163 0.000 2.400 541 K HA 0.038 4.358 4.320 0.000 0.000 0.194 541 K C 1.796 178.355 176.600 -0.067 0.000 1.033 541 K CA -0.111 56.114 56.287 -0.103 0.000 1.021 541 K CB 0.340 32.794 32.500 -0.077 0.000 0.808 541 K HN 0.192 nan 8.250 nan 0.000 0.505 542 I N 1.913 122.446 120.570 -0.061 0.000 2.151 542 I HA -0.199 3.972 4.170 0.000 0.000 0.243 542 I C -0.849 175.250 176.117 -0.031 0.000 1.080 542 I CA 1.636 62.905 61.300 -0.052 0.000 1.339 542 I CB -1.864 36.096 38.000 -0.067 0.000 1.039 542 I HN 0.008 nan 8.210 nan 0.000 0.409 543 P HA -0.179 nan 4.420 nan 0.000 0.215 543 P C 1.623 178.922 177.300 -0.001 0.000 1.153 543 P CA 1.397 64.513 63.100 0.026 0.000 0.853 543 P CB 0.054 31.819 31.700 0.107 0.000 0.788 544 E N 0.138 120.330 120.200 -0.013 0.000 2.106 544 E HA -0.209 4.141 4.350 0.000 0.000 0.192 544 E C 2.046 178.633 176.600 -0.021 0.000 0.984 544 E CA 1.557 57.944 56.400 -0.020 0.000 0.806 544 E CB -0.841 28.842 29.700 -0.029 0.000 0.750 544 E HN 0.248 nan 8.360 nan 0.000 0.458 545 Q N -0.280 119.503 119.800 -0.028 0.000 2.167 545 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 545 Q C 2.316 178.298 176.000 -0.030 0.000 0.970 545 Q CA 1.369 57.156 55.803 -0.028 0.000 0.855 545 Q CB -0.106 28.611 28.738 -0.034 0.000 0.911 545 Q HN 0.395 nan 8.270 nan 0.000 0.438 546 I N 0.833 121.382 120.570 -0.036 0.000 2.179 546 I HA -0.300 3.870 4.170 0.000 0.000 0.242 546 I C 2.179 178.269 176.117 -0.045 0.000 1.088 546 I CA 1.187 62.459 61.300 -0.047 0.000 1.357 546 I CB -0.233 37.738 38.000 -0.049 0.000 1.051 546 I HN 0.143 nan 8.210 nan 0.000 0.409 547 K N 0.315 120.701 120.400 -0.023 0.000 2.059 547 K HA -0.276 4.044 4.320 0.000 0.000 0.212 547 K C 2.215 178.817 176.600 0.004 0.000 1.050 547 K CA 1.570 57.857 56.287 -0.001 0.000 0.927 547 K CB -0.205 32.301 32.500 0.011 0.000 0.714 547 K HN 0.320 nan 8.250 nan 0.000 0.447 548 Q N 0.292 120.090 119.800 -0.003 0.000 2.050 548 Q HA -0.118 4.223 4.340 0.000 0.000 0.202 548 Q C 2.320 178.320 176.000 0.001 0.000 0.980 548 Q CA 1.178 56.983 55.803 0.003 0.000 0.840 548 Q CB -0.514 28.223 28.738 -0.001 0.000 0.898 548 Q HN 0.164 nan 8.270 nan 0.000 0.424 549 V N 1.369 121.274 119.914 -0.015 0.000 2.490 549 V HA -0.224 3.896 4.120 0.000 0.000 0.250 549 V C 2.360 178.436 176.094 -0.030 0.000 1.061 549 V CA 1.215 63.505 62.300 -0.017 0.000 1.064 549 V CB -0.602 31.206 31.823 -0.024 0.000 0.670 549 V HN 0.269 nan 8.190 nan 0.000 0.461 550 L N -0.513 120.668 121.223 -0.069 0.000 2.353 550 L HA -0.156 4.184 4.340 0.000 0.000 0.220 550 L C 2.324 179.222 176.870 0.046 0.000 1.133 550 L CA 1.286 56.048 54.840 -0.130 0.000 0.798 550 L CB -0.549 41.339 42.059 -0.285 0.000 0.922 550 L HN 0.307 nan 8.230 nan 0.000 0.445 551 K N 0.035 120.471 120.400 0.060 0.000 2.439 551 K HA -0.033 4.287 4.320 0.000 0.000 0.197 551 K C 1.804 178.445 176.600 0.069 0.000 1.041 551 K CA 0.595 56.933 56.287 0.085 0.000 0.970 551 K CB 0.001 32.536 32.500 0.058 0.000 0.773 551 K HN 0.324 nan 8.250 nan 0.000 0.479 552 L N 0.951 122.206 121.223 0.053 0.000 2.456 552 L HA -0.132 4.208 4.340 0.000 0.000 0.224 552 L C 2.322 179.234 176.870 0.069 0.000 1.148 552 L CA 0.734 55.603 54.840 0.049 0.000 0.825 552 L CB -0.366 41.716 42.059 0.038 0.000 0.937 552 L HN 0.285 nan 8.230 nan 0.000 0.450 553 E N 0.731 121.005 120.200 0.122 0.000 2.097 553 E HA -0.267 4.083 4.350 0.000 0.000 0.196 553 E C 1.785 178.400 176.600 0.025 0.000 1.000 553 E CA 1.475 57.975 56.400 0.165 0.000 0.804 553 E CB 0.148 30.074 29.700 0.376 0.000 0.740 553 E HN 0.488 nan 8.360 nan 0.000 0.454 554 N N 0.858 119.562 118.700 0.008 0.000 2.069 554 N HA -0.186 4.554 4.740 0.000 0.000 0.191 554 N C 1.658 177.126 175.510 -0.069 0.000 1.031 554 N CA 1.198 54.211 53.050 -0.063 0.000 0.852 554 N CB -0.331 38.135 38.487 -0.034 0.000 1.018 554 N HN 0.158 nan 8.380 nan 0.000 0.423 555 K N 0.551 120.935 120.400 -0.027 0.000 2.103 555 K HA -0.035 4.286 4.320 0.000 0.000 0.207 555 K C 2.001 178.585 176.600 -0.026 0.000 1.048 555 K CA 0.888 57.161 56.287 -0.023 0.000 0.930 555 K CB -0.104 32.393 32.500 -0.004 0.000 0.716 555 K HN 0.125 nan 8.250 nan 0.000 0.444 556 I N 0.861 121.423 120.570 -0.013 0.000 2.202 556 I HA -0.276 3.894 4.170 0.000 0.000 0.242 556 I C 2.134 178.222 176.117 -0.048 0.000 1.091 556 I CA 1.285 62.591 61.300 0.009 0.000 1.368 556 I CB -0.122 37.928 38.000 0.083 0.000 1.058 556 I HN 0.122 nan 8.210 nan 0.000 0.410 557 K N 0.548 120.832 120.400 -0.193 0.000 2.074 557 K HA -0.225 4.095 4.320 0.000 0.000 0.209 557 K C 1.678 178.170 176.600 -0.179 0.000 1.048 557 K CA 1.781 57.858 56.287 -0.351 0.000 0.926 557 K CB -0.214 31.905 32.500 -0.636 0.000 0.713 557 K HN 0.267 nan 8.250 nan 0.000 0.444 558 D N 0.729 121.055 120.400 -0.124 0.000 2.117 558 D HA -0.137 4.503 4.640 0.000 0.000 0.198 558 D C 1.782 178.056 176.300 -0.043 0.000 0.982 558 D CA 0.713 54.668 54.000 -0.075 0.000 0.828 558 D CB -0.178 40.587 40.800 -0.059 0.000 0.967 558 D HN 0.027 nan 8.370 nan 0.000 0.464 559 L N 0.272 121.478 121.223 -0.030 0.000 2.056 559 L HA -0.122 4.218 4.340 0.000 0.000 0.207 559 L C 2.066 178.939 176.870 0.004 0.000 1.078 559 L CA 1.569 56.404 54.840 -0.009 0.000 0.749 559 L CB -0.464 41.596 42.059 0.001 0.000 0.901 559 L HN 0.038 nan 8.230 nan 0.000 0.433 560 C N 0.077 119.384 119.300 0.013 0.000 2.446 560 C HA -0.079 4.381 4.460 0.000 0.000 0.277 560 C C 2.558 177.563 174.990 0.025 0.000 1.275 560 C CA 0.825 59.867 59.018 0.039 0.000 1.727 560 C CB -1.376 26.415 27.740 0.086 0.000 2.010 560 C HN 0.629 nan 8.230 nan 0.000 0.486 561 N N 1.119 119.820 118.700 0.001 0.000 2.244 561 N HA -0.094 4.646 4.740 0.000 0.000 0.183 561 N C 1.910 177.419 175.510 -0.000 0.000 1.016 561 N CA 1.842 54.891 53.050 -0.002 0.000 0.866 561 N CB -0.312 38.159 38.487 -0.026 0.000 0.980 561 N HN 0.693 nan 8.380 nan 0.000 0.430 562 S N -1.796 113.902 115.700 -0.004 0.000 2.502 562 S HA 0.208 4.678 4.470 0.000 0.000 0.215 562 S C 1.329 175.930 174.600 0.002 0.000 1.009 562 S CA 0.166 58.363 58.200 -0.004 0.000 0.908 562 S CB 0.400 63.593 63.200 -0.011 0.000 0.801 562 S HN 0.102 nan 8.310 nan 0.000 0.505 563 S N 0.063 115.768 115.700 0.008 0.000 2.661 563 S HA 0.462 4.932 4.470 0.000 0.000 0.275 563 S C 0.921 175.533 174.600 0.019 0.000 1.075 563 S CA -0.354 57.853 58.200 0.012 0.000 1.251 563 S CB 0.158 63.363 63.200 0.008 0.000 1.167 563 S HN 0.352 nan 8.310 nan 0.000 0.648 564 L N 0.715 121.953 121.223 0.025 0.000 2.694 564 L HA 0.299 4.639 4.340 0.000 0.000 0.228 564 L C 1.407 178.301 176.870 0.040 0.000 1.048 564 L CA 0.088 54.948 54.840 0.034 0.000 0.887 564 L CB -0.331 41.752 42.059 0.039 0.000 1.265 564 L HN 0.085 nan 8.230 nan 0.000 0.492 565 N N 1.461 120.185 118.700 0.041 0.000 2.192 565 N HA -0.194 4.546 4.740 0.000 0.000 0.188 565 N C 0.880 176.413 175.510 0.039 0.000 1.013 565 N CA 1.860 54.937 53.050 0.045 0.000 0.863 565 N CB -0.276 38.237 38.487 0.043 0.000 0.990 565 N HN 0.472 nan 8.380 nan 0.000 0.430 566 D N -0.162 120.258 120.400 0.033 0.000 2.340 566 D HA -0.001 4.639 4.640 0.000 0.000 0.220 566 D C 0.254 176.574 176.300 0.033 0.000 1.039 566 D CA 0.328 54.346 54.000 0.029 0.000 0.866 566 D CB 0.004 40.818 40.800 0.023 0.000 0.913 566 D HN 0.139 nan 8.370 nan 0.000 0.523 567 Q N 0.392 120.215 119.800 0.038 0.000 2.222 567 Q HA 0.311 4.651 4.340 0.000 0.000 0.252 567 Q C 0.572 176.603 176.000 0.052 0.000 0.926 567 Q CA -0.189 55.639 55.803 0.042 0.000 0.899 567 Q CB 2.083 30.845 28.738 0.041 0.000 1.250 567 Q HN 0.104 nan 8.270 nan 0.000 0.441 568 K N 0.052 120.486 120.400 0.056 0.000 2.323 568 K HA 0.116 4.436 4.320 0.000 0.000 0.197 568 K C 0.703 177.366 176.600 0.105 0.000 1.043 568 K CA 0.275 56.604 56.287 0.070 0.000 0.997 568 K CB 0.660 33.192 32.500 0.054 0.000 0.807 568 K HN 0.382 nan 8.250 nan 0.000 0.497 569 S N 0.414 116.176 115.700 0.103 0.000 2.579 569 S HA 0.656 5.126 4.470 0.000 0.000 0.272 569 S C -1.961 172.688 174.600 0.083 0.000 1.141 569 S CA -0.961 57.325 58.200 0.143 0.000 0.843 569 S CB 1.125 64.448 63.200 0.205 0.000 1.122 569 S HN 0.224 nan 8.310 nan 0.000 0.468 570 L N 2.470 123.722 121.223 0.049 0.000 2.505 570 L HA 0.761 5.102 4.340 0.000 0.000 0.259 570 L C -2.066 174.805 176.870 0.001 0.000 0.952 570 L CA -0.904 53.951 54.840 0.025 0.000 0.840 570 L CB 1.708 43.776 42.059 0.015 0.000 1.358 570 L HN 0.699 nan 8.230 nan 0.000 0.409 571 L N 3.601 124.835 121.223 0.019 0.000 2.295 571 L HA 0.627 4.967 4.340 0.000 0.000 0.285 571 L C -1.331 175.553 176.870 0.023 0.000 1.035 571 L CA -0.561 54.295 54.840 0.026 0.000 0.806 571 L CB 1.513 43.599 42.059 0.045 0.000 1.214 571 L HN 0.658 nan 8.230 nan 0.000 0.426 572 L N 5.878 127.128 121.223 0.045 0.000 2.333 572 L HA 0.508 4.849 4.340 0.000 0.000 0.280 572 L C -0.735 176.229 176.870 0.156 0.000 1.004 572 L CA -0.093 54.801 54.840 0.089 0.000 0.820 572 L CB 1.692 43.844 42.059 0.155 0.000 1.247 572 L HN 0.461 nan 8.230 nan 0.000 0.416 573 L N 2.918 124.239 121.223 0.164 0.000 2.296 573 L HA 0.915 5.255 4.340 0.000 0.000 0.286 573 L C 0.434 177.520 176.870 0.360 0.000 1.023 573 L CA -0.258 54.705 54.840 0.206 0.000 0.812 573 L CB 1.525 43.657 42.059 0.120 0.000 1.223 573 L HN 0.757 nan 8.230 nan 0.000 0.421 574 G N 2.474 111.491 108.800 0.361 0.000 2.684 574 G HA2 0.757 4.717 3.960 0.000 0.000 0.290 574 G HA3 0.757 4.717 3.960 0.000 0.000 0.290 574 G C -1.956 173.118 174.900 0.291 0.000 1.425 574 G CA -0.601 44.724 45.100 0.375 0.000 0.822 574 G HN 0.520 nan 8.290 nan 0.000 0.482 575 R N -0.822 119.824 120.500 0.243 0.000 2.734 575 R HA 0.596 4.936 4.340 0.000 0.000 0.271 575 R C 0.773 177.169 176.300 0.160 0.000 1.021 575 R CA 0.609 56.756 56.100 0.079 0.000 0.893 575 R CB 1.438 31.702 30.300 -0.059 0.000 1.244 575 R HN 2.121 nan 8.270 nan 0.000 0.464 576 G N 1.477 110.259 108.800 -0.030 0.000 2.611 576 G HA2 -0.420 3.540 3.960 0.000 0.000 0.301 576 G HA3 -0.420 3.540 3.960 0.000 0.000 0.301 576 G C 0.305 175.263 174.900 0.096 0.000 1.233 576 G CA 0.821 45.942 45.100 0.035 0.000 0.993 576 G HN 0.650 nan 8.290 nan 0.000 0.553 577 Y N 1.032 121.436 120.300 0.173 0.000 2.315 577 Y HA -0.068 4.482 4.550 0.000 0.000 0.288 577 Y C 3.159 179.088 175.900 0.049 0.000 1.154 577 Y CA 2.149 60.304 58.100 0.093 0.000 1.229 577 Y CB -0.035 38.479 38.460 0.090 0.000 0.980 577 Y HN 0.303 nan 8.280 nan 0.000 0.540 578 Q N -1.456 118.471 119.800 0.211 0.000 2.360 578 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 578 Q C 1.778 177.724 176.000 -0.089 0.000 0.915 578 Q CA 0.089 55.876 55.803 -0.027 0.000 0.943 578 Q CB -0.533 28.188 28.738 -0.029 0.000 1.064 578 Q HN 0.498 nan 8.270 nan 0.000 0.511 579 F N 1.540 121.441 119.950 -0.081 0.000 2.146 579 F HA -0.094 4.433 4.527 0.000 0.000 0.298 579 F C 1.983 177.697 175.800 -0.143 0.000 1.096 579 F CA 1.186 59.131 58.000 -0.092 0.000 1.275 579 F CB -0.288 38.672 39.000 -0.067 0.000 1.008 579 F HN 0.084 nan 8.300 nan 0.000 0.480 580 A N -0.693 122.002 122.820 -0.208 0.000 1.940 580 A HA -0.263 4.057 4.320 0.000 0.000 0.219 580 A C 2.284 179.624 177.584 -0.406 0.000 1.176 580 A CA 2.488 54.333 52.037 -0.321 0.000 0.631 580 A CB -1.634 17.303 19.000 -0.106 0.000 0.814 580 A HN 0.504 nan 8.150 nan 0.000 0.446 581 T N -1.311 113.023 114.554 -0.367 0.000 2.904 581 T HA 0.101 4.451 4.350 0.000 0.000 0.267 581 T C 1.893 176.275 174.700 -0.531 0.000 1.059 581 T CA 1.770 63.591 62.100 -0.465 0.000 1.137 581 T CB -0.432 68.139 68.868 -0.495 0.000 0.879 581 T HN 0.544 nan 8.240 nan 0.000 0.467 582 A N 1.246 123.746 122.820 -0.533 0.000 1.930 582 A HA 0.178 4.498 4.320 0.000 0.000 0.217 582 A C 2.405 179.802 177.584 -0.312 0.000 1.175 582 A CA 1.332 53.265 52.037 -0.173 0.000 0.627 582 A CB -0.775 18.236 19.000 0.019 0.000 0.815 582 A HN 0.586 nan 8.150 nan 0.000 0.443 583 L N -0.912 119.945 121.223 -0.609 0.000 2.093 583 L HA -0.160 4.180 4.340 0.000 0.000 0.208 583 L C 2.634 179.052 176.870 -0.753 0.000 1.085 583 L CA 1.679 56.109 54.840 -0.683 0.000 0.755 583 L CB -0.419 41.122 42.059 -0.862 0.000 0.904 583 L HN 0.511 nan 8.230 nan 0.000 0.435 584 E N 0.693 120.400 120.200 -0.822 0.000 2.072 584 E HA -0.121 4.229 4.350 0.000 0.000 0.190 584 E C 2.120 178.556 176.600 -0.272 0.000 0.982 584 E CA 1.375 57.447 56.400 -0.546 0.000 0.803 584 E CB -0.362 28.986 29.700 -0.587 0.000 0.755 584 E HN 0.274 nan 8.360 nan 0.000 0.453 585 G N 0.594 109.266 108.800 -0.212 0.000 2.446 585 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 585 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 585 G C 1.751 176.607 174.900 -0.073 0.000 1.168 585 G CA 1.391 46.450 45.100 -0.070 0.000 0.771 585 G HN 0.469 nan 8.290 nan 0.000 0.551 586 A N 0.432 123.191 122.820 -0.102 0.000 1.908 586 A HA -0.011 4.309 4.320 0.000 0.000 0.218 586 A C 2.387 179.914 177.584 -0.094 0.000 1.181 586 A CA 1.832 53.806 52.037 -0.105 0.000 0.627 586 A CB -0.515 18.411 19.000 -0.123 0.000 0.818 586 A HN 0.502 nan 8.150 nan 0.000 0.445 587 L N -0.635 120.547 121.223 -0.068 0.000 2.083 587 L HA -0.138 4.203 4.340 0.000 0.000 0.209 587 L C 2.136 178.974 176.870 -0.054 0.000 1.083 587 L CA 2.012 56.841 54.840 -0.018 0.000 0.752 587 L CB -0.385 41.747 42.059 0.121 0.000 0.899 587 L HN 0.153 nan 8.230 nan 0.000 0.433 588 K N -0.229 120.132 120.400 -0.065 0.000 2.025 588 K HA -0.067 4.253 4.320 0.000 0.000 0.207 588 K C 2.125 178.678 176.600 -0.078 0.000 1.049 588 K CA 1.302 57.549 56.287 -0.067 0.000 0.933 588 K CB -0.531 31.935 32.500 -0.056 0.000 0.714 588 K HN 0.295 nan 8.250 nan 0.000 0.438 589 I N 1.782 122.311 120.570 -0.068 0.000 2.142 589 I HA -0.254 3.916 4.170 0.000 0.000 0.240 589 I C 2.106 178.162 176.117 -0.101 0.000 1.078 589 I CA 1.377 62.639 61.300 -0.064 0.000 1.343 589 I CB -0.893 37.078 38.000 -0.049 0.000 1.046 589 I HN 0.188 nan 8.210 nan 0.000 0.405 590 K N 0.521 120.853 120.400 -0.113 0.000 2.063 590 K HA -0.210 4.111 4.320 0.000 0.000 0.208 590 K C 1.999 178.449 176.600 -0.250 0.000 1.048 590 K CA 1.576 57.784 56.287 -0.133 0.000 0.928 590 K CB -0.130 32.313 32.500 -0.095 0.000 0.713 590 K HN 0.448 nan 8.250 nan 0.000 0.442 591 E N 0.086 120.141 120.200 -0.240 0.000 2.076 591 E HA -0.081 4.269 4.350 0.000 0.000 0.190 591 E C 2.041 178.334 176.600 -0.512 0.000 0.979 591 E CA 0.695 56.901 56.400 -0.323 0.000 0.807 591 E CB 0.184 29.780 29.700 -0.174 0.000 0.761 591 E HN 0.175 nan 8.360 nan 0.000 0.454 592 I N 0.316 120.687 120.570 -0.331 0.000 2.512 592 I HA -0.063 4.107 4.170 0.000 0.000 0.247 592 I C 2.058 178.061 176.117 -0.190 0.000 1.094 592 I CA 0.936 62.103 61.300 -0.223 0.000 1.427 592 I CB -0.684 37.262 38.000 -0.091 0.000 1.149 592 I HN -0.074 nan 8.210 nan 0.000 0.438 593 S N -0.696 114.920 115.700 -0.139 0.000 2.501 593 S HA -0.004 4.466 4.470 0.000 0.000 0.220 593 S C 0.032 174.713 174.600 0.135 0.000 0.997 593 S CA -0.292 57.914 58.200 0.010 0.000 0.919 593 S CB -0.290 62.913 63.200 0.006 0.000 0.778 593 S HN 0.355 nan 8.310 nan 0.000 0.523 594 Y N 0.656 120.956 120.300 0.000 0.000 2.988 594 Y HA -0.217 4.333 4.550 0.000 0.000 0.193 594 Y C -0.044 175.871 175.900 0.025 0.000 1.388 594 Y CA 0.388 58.496 58.100 0.013 0.000 0.904 594 Y CB -1.639 36.826 38.460 0.008 0.000 1.297 594 Y HN 0.377 nan 8.280 nan 0.000 0.432 595 M N 0.399 120.061 119.600 0.104 0.000 2.550 595 M HA 0.443 4.924 4.480 0.000 0.000 0.292 595 M C -0.301 176.056 176.300 0.096 0.000 1.221 595 M CA -0.865 54.496 55.300 0.101 0.000 0.873 595 M CB 1.568 34.209 32.600 0.069 0.000 1.727 595 M HN 0.378 nan 8.290 nan 0.000 0.459 596 H N 1.620 120.712 119.070 0.036 0.000 2.790 596 H HA 0.368 4.925 4.556 0.000 0.000 0.358 596 H C -1.577 173.763 175.328 0.021 0.000 1.103 596 H CA 0.828 56.892 56.048 0.027 0.000 1.426 596 H CB 1.006 30.786 29.762 0.029 0.000 1.424 596 H HN 0.688 nan 8.280 nan 0.000 0.599 597 S N 2.535 117.758 115.700 -0.795 0.000 2.547 597 S HA 0.264 4.734 4.470 0.000 0.000 0.270 597 S C -1.658 172.596 174.600 -0.577 0.000 1.150 597 S CA -0.832 57.067 58.200 -0.501 0.000 0.850 597 S CB 1.778 64.849 63.200 -0.214 0.000 1.118 597 S HN 0.833 nan 8.310 nan 0.000 0.461 598 E N 1.695 121.733 120.200 -0.270 0.000 2.304 598 E HA 0.556 4.906 4.350 0.000 0.000 0.277 598 E C -0.524 176.058 176.600 -0.030 0.000 0.898 598 E CA -0.791 55.540 56.400 -0.116 0.000 0.764 598 E CB 1.577 31.275 29.700 -0.002 0.000 1.216 598 E HN 0.765 nan 8.360 nan 0.000 0.419 599 G N 2.127 110.911 108.800 -0.027 0.000 2.325 599 G HA2 0.459 4.419 3.960 0.000 0.000 0.298 599 G HA3 0.459 4.419 3.960 0.000 0.000 0.298 599 G C -0.695 174.294 174.900 0.149 0.000 1.134 599 G CA -0.364 44.738 45.100 0.003 0.000 0.876 599 G HN 0.334 nan 8.290 nan 0.000 0.452 600 V N 4.224 124.273 119.914 0.224 0.000 2.604 600 V HA 0.640 4.761 4.120 0.000 0.000 0.305 600 V C -0.389 175.890 176.094 0.307 0.000 1.043 600 V CA -1.274 61.180 62.300 0.257 0.000 0.888 600 V CB 1.678 33.584 31.823 0.138 0.000 0.995 600 V HN 0.639 nan 8.190 nan 0.000 0.429 601 L N 6.839 128.166 121.223 0.173 0.000 2.565 601 L HA 0.574 4.914 4.340 0.000 0.000 0.275 601 L C 0.940 177.792 176.870 -0.029 0.000 1.137 601 L CA 0.865 55.645 54.840 -0.100 0.000 0.915 601 L CB 0.144 41.945 42.059 -0.429 0.000 1.232 601 L HN 1.012 nan 8.230 nan 0.000 0.473 602 A N 4.468 127.306 122.820 0.031 0.000 2.522 602 A HA 0.447 4.767 4.320 0.000 0.000 0.256 602 A C 1.422 179.001 177.584 -0.007 0.000 1.086 602 A CA 0.382 52.445 52.037 0.044 0.000 0.763 602 A CB -0.694 18.365 19.000 0.099 0.000 1.024 602 A HN 1.744 nan 8.150 nan 0.000 0.502 603 G N 2.090 110.885 108.800 -0.008 0.000 2.155 603 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 603 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 603 G C 0.738 175.606 174.900 -0.053 0.000 0.983 603 G CA 1.091 46.175 45.100 -0.027 0.000 0.676 603 G HN 0.992 nan 8.290 nan 0.000 0.528 604 E N -0.275 119.887 120.200 -0.064 0.000 2.072 604 E HA 0.107 4.457 4.350 0.000 0.000 0.191 604 E C 1.315 177.881 176.600 -0.056 0.000 0.985 604 E CA 0.915 57.267 56.400 -0.080 0.000 0.801 604 E CB -0.075 29.563 29.700 -0.104 0.000 0.750 604 E HN 0.627 nan 8.360 nan 0.000 0.452 605 L N 1.032 122.230 121.223 -0.043 0.000 2.307 605 L HA 0.339 4.679 4.340 0.000 0.000 0.284 605 L C 1.167 177.984 176.870 -0.090 0.000 1.023 605 L CA -0.597 54.221 54.840 -0.037 0.000 0.810 605 L CB 1.746 43.805 42.059 -0.000 0.000 1.231 605 L HN -0.085 nan 8.230 nan 0.000 0.423 606 K N 1.175 121.466 120.400 -0.181 0.000 2.025 606 K HA -0.061 4.259 4.320 0.000 0.000 0.207 606 K C 1.196 177.531 176.600 -0.441 0.000 1.049 606 K CA 1.177 57.225 56.287 -0.399 0.000 0.933 606 K CB 0.132 32.219 32.500 -0.687 0.000 0.714 606 K HN 0.620 nan 8.250 nan 0.000 0.438 607 H N -0.830 118.243 119.070 0.005 0.000 2.551 607 H HA 0.145 4.701 4.556 0.000 0.000 0.271 607 H C 1.206 176.540 175.328 0.010 0.000 0.984 607 H CA 0.120 56.173 56.048 0.007 0.000 1.164 607 H CB 0.277 30.041 29.762 0.005 0.000 1.437 607 H HN 0.175 nan 8.280 nan 0.000 0.550 608 G N 1.045 109.880 108.800 0.059 0.000 2.608 608 G HA2 0.022 3.982 3.960 0.000 0.000 0.212 608 G HA3 0.022 3.982 3.960 0.000 0.000 0.212 608 G C 1.324 176.250 174.900 0.043 0.000 1.572 608 G CA -0.312 44.818 45.100 0.051 0.000 1.064 608 G HN 0.291 nan 8.290 nan 0.000 0.556 609 I N -0.356 120.239 120.570 0.042 0.000 2.315 609 I HA -0.159 4.011 4.170 0.000 0.000 0.251 609 I C 2.425 178.564 176.117 0.038 0.000 1.125 609 I CA 1.159 62.486 61.300 0.045 0.000 1.392 609 I CB 0.008 38.042 38.000 0.057 0.000 1.065 609 I HN 0.258 nan 8.210 nan 0.000 0.424 610 L N 0.094 121.333 121.223 0.027 0.000 2.270 610 L HA -0.016 4.324 4.340 0.000 0.000 0.210 610 L C 2.601 179.480 176.870 0.015 0.000 1.104 610 L CA 0.829 55.680 54.840 0.019 0.000 0.804 610 L CB -0.651 41.414 42.059 0.009 0.000 0.937 610 L HN 0.243 nan 8.230 nan 0.000 0.450 611 A N -0.545 122.284 122.820 0.015 0.000 2.172 611 A HA -0.041 4.279 4.320 0.000 0.000 0.216 611 A C 1.342 178.948 177.584 0.036 0.000 1.154 611 A CA 1.021 53.075 52.037 0.027 0.000 0.701 611 A CB -0.086 18.944 19.000 0.049 0.000 0.789 611 A HN 0.301 nan 8.150 nan 0.000 0.465 612 L N -0.188 121.056 121.223 0.035 0.000 3.288 612 L HA 0.220 4.560 4.340 0.000 0.000 0.293 612 L C 0.115 177.004 176.870 0.031 0.000 1.294 612 L CA -0.209 54.651 54.840 0.034 0.000 1.006 612 L CB 0.446 42.527 42.059 0.037 0.000 1.407 612 L HN 0.221 nan 8.230 nan 0.000 0.592 613 V N -3.829 116.102 119.914 0.030 0.000 2.612 613 V HA 0.577 4.697 4.120 0.000 0.000 0.301 613 V C 0.344 176.453 176.094 0.026 0.000 1.046 613 V CA -0.934 61.383 62.300 0.030 0.000 0.946 613 V CB 2.177 34.018 31.823 0.030 0.000 1.003 613 V HN 0.107 nan 8.190 nan 0.000 0.459 614 D N 2.372 122.788 120.400 0.026 0.000 2.382 614 D HA 0.045 4.685 4.640 0.000 0.000 0.240 614 D C 1.018 177.331 176.300 0.022 0.000 1.146 614 D CA 0.246 54.260 54.000 0.023 0.000 0.897 614 D CB 1.645 42.459 40.800 0.023 0.000 1.197 614 D HN 0.982 nan 8.370 nan 0.000 0.432 615 E N 0.792 121.003 120.200 0.019 0.000 2.526 615 E HA -0.059 4.291 4.350 0.000 0.000 0.198 615 E C 0.426 177.038 176.600 0.019 0.000 1.091 615 E CA 0.658 57.069 56.400 0.019 0.000 0.880 615 E CB 0.235 29.945 29.700 0.016 0.000 0.873 615 E HN 0.414 nan 8.360 nan 0.000 0.527 616 D N -0.244 120.168 120.400 0.020 0.000 2.716 616 D HA 0.007 4.647 4.640 0.000 0.000 0.273 616 D C 0.383 176.697 176.300 0.023 0.000 1.024 616 D CA -0.118 53.894 54.000 0.020 0.000 0.944 616 D CB 0.114 40.925 40.800 0.019 0.000 1.186 616 D HN 0.186 nan 8.370 nan 0.000 0.485 617 L N 0.856 122.095 121.223 0.027 0.000 2.514 617 L HA 0.411 4.751 4.340 0.000 0.000 0.280 617 L C -2.536 174.351 176.870 0.029 0.000 1.223 617 L CA -1.905 52.954 54.840 0.033 0.000 0.864 617 L CB -1.362 40.722 42.059 0.042 0.000 1.118 617 L HN -0.085 nan 8.230 nan 0.000 0.494 618 P HA 0.446 nan 4.420 nan 0.000 0.276 618 P C -0.629 176.680 177.300 0.015 0.000 1.235 618 P CA 0.176 63.287 63.100 0.020 0.000 0.772 618 P CB 0.715 32.427 31.700 0.020 0.000 0.871 619 I N 4.069 124.642 120.570 0.005 0.000 2.466 619 I HA 0.412 4.582 4.170 0.000 0.000 0.289 619 I C -0.027 176.067 176.117 -0.038 0.000 1.026 619 I CA -0.756 60.541 61.300 -0.005 0.000 1.078 619 I CB 1.787 39.790 38.000 0.005 0.000 1.249 619 I HN 0.119 nan 8.210 nan 0.000 0.429 620 I N 5.263 125.790 120.570 -0.071 0.000 2.377 620 I HA 0.627 4.797 4.170 0.000 0.000 0.293 620 I C 0.062 176.049 176.117 -0.217 0.000 0.987 620 I CA -0.412 60.787 61.300 -0.169 0.000 1.185 620 I CB 1.899 39.765 38.000 -0.224 0.000 1.341 620 I HN 0.617 nan 8.210 nan 0.000 0.455 621 A N 6.388 129.052 122.820 -0.260 0.000 2.343 621 A HA 0.734 5.054 4.320 0.000 0.000 0.316 621 A C -1.053 176.346 177.584 -0.308 0.000 1.104 621 A CA -0.405 51.518 52.037 -0.190 0.000 0.768 621 A CB 0.542 19.505 19.000 -0.062 0.000 1.213 621 A HN 0.514 nan 8.150 nan 0.000 0.456 622 F N 1.907 121.889 119.950 0.053 0.000 2.413 622 F HA 0.480 5.007 4.527 0.000 0.000 0.359 622 F C 1.056 176.897 175.800 0.068 0.000 1.122 622 F CA 0.467 58.505 58.000 0.064 0.000 1.160 622 F CB 1.508 40.559 39.000 0.086 0.000 1.146 622 F HN 0.641 nan 8.300 nan 0.000 0.514 623 A N 1.727 124.643 122.820 0.160 0.000 2.594 623 A HA 0.249 4.569 4.320 0.000 0.000 0.292 623 A C 0.512 178.146 177.584 0.082 0.000 1.026 623 A CA -0.383 51.713 52.037 0.099 0.000 0.983 623 A CB -0.762 18.255 19.000 0.028 0.000 1.233 623 A HN 0.610 nan 8.150 nan 0.000 0.519 624 T N -2.252 112.378 114.554 0.126 0.000 2.900 624 T HA 0.220 4.570 4.350 0.000 0.000 0.307 624 T C 1.079 175.813 174.700 0.056 0.000 1.065 624 T CA -0.211 61.943 62.100 0.090 0.000 1.105 624 T CB 0.825 69.761 68.868 0.114 0.000 0.979 624 T HN 0.391 nan 8.240 nan 0.000 0.544 625 R N 1.047 121.562 120.500 0.024 0.000 2.120 625 R HA -0.096 4.244 4.340 0.000 0.000 0.234 625 R C 2.262 178.544 176.300 -0.029 0.000 1.123 625 R CA 1.622 57.716 56.100 -0.011 0.000 0.975 625 R CB -0.371 29.921 30.300 -0.013 0.000 0.866 625 R HN 0.880 nan 8.270 nan 0.000 0.446 626 D N -0.311 120.101 120.400 0.019 0.000 2.263 626 D HA -0.105 4.535 4.640 0.000 0.000 0.208 626 D C 0.472 176.815 176.300 0.072 0.000 0.971 626 D CA 0.989 55.034 54.000 0.076 0.000 0.867 626 D CB 0.040 40.911 40.800 0.118 0.000 0.929 626 D HN 0.013 nan 8.370 nan 0.000 0.492 627 S N -0.277 115.442 115.700 0.032 0.000 2.977 627 S HA 0.222 4.692 4.470 0.000 0.000 0.250 627 S C 0.246 174.835 174.600 -0.018 0.000 1.005 627 S CA -0.558 57.680 58.200 0.064 0.000 1.081 627 S CB 0.515 63.917 63.200 0.336 0.000 1.018 627 S HN 0.220 nan 8.310 nan 0.000 0.539 628 L N 2.712 123.805 121.223 -0.217 0.000 2.466 628 L HA 0.446 4.786 4.340 0.000 0.000 0.248 628 L C -1.187 175.577 176.870 -0.177 0.000 1.240 628 L CA -0.085 54.691 54.840 -0.106 0.000 1.180 628 L CB -0.387 41.629 42.059 -0.073 0.000 1.413 628 L HN 0.239 nan 8.230 nan 0.000 0.406 629 F N 2.587 122.556 119.950 0.032 0.000 2.371 629 F HA 0.311 4.838 4.527 0.000 0.000 0.329 629 F C -1.035 174.770 175.800 0.008 0.000 1.107 629 F CA -1.713 56.296 58.000 0.015 0.000 1.137 629 F CB 0.175 39.178 39.000 0.005 0.000 1.214 629 F HN 0.219 nan 8.300 nan 0.000 0.536 630 P HA -0.202 nan 4.420 nan 0.000 0.216 630 P C 1.118 178.475 177.300 0.095 0.000 1.150 630 P CA 1.919 65.083 63.100 0.107 0.000 0.843 630 P CB 0.118 31.867 31.700 0.083 0.000 0.787 631 K N -0.785 119.680 120.400 0.109 0.000 2.209 631 K HA -0.064 4.256 4.320 0.000 0.000 0.204 631 K C 1.864 178.503 176.600 0.065 0.000 1.048 631 K CA 0.945 57.262 56.287 0.050 0.000 0.940 631 K CB -0.531 31.963 32.500 -0.010 0.000 0.729 631 K HN 0.053 nan 8.250 nan 0.000 0.451 632 V N 1.156 121.146 119.914 0.127 0.000 2.379 632 V HA -0.237 3.883 4.120 0.000 0.000 0.245 632 V C 2.273 178.408 176.094 0.068 0.000 1.044 632 V CA 1.301 63.671 62.300 0.117 0.000 1.036 632 V CB -0.278 31.653 31.823 0.180 0.000 0.664 632 V HN 0.302 nan 8.190 nan 0.000 0.453 633 M N 0.480 120.116 119.600 0.060 0.000 2.065 633 M HA -0.154 4.326 4.480 0.000 0.000 0.259 633 M C 2.474 178.784 176.300 0.016 0.000 1.069 633 M CA 2.175 57.491 55.300 0.027 0.000 1.110 633 M CB -1.649 30.965 32.600 0.024 0.000 1.328 633 M HN 0.465 nan 8.290 nan 0.000 0.405 634 S N 1.102 116.813 115.700 0.019 0.000 2.359 634 S HA -0.138 4.332 4.470 0.000 0.000 0.224 634 S C 2.158 176.758 174.600 -0.001 0.000 1.035 634 S CA 1.477 59.679 58.200 0.004 0.000 1.018 634 S CB -0.847 62.352 63.200 -0.002 0.000 0.876 634 S HN 0.569 nan 8.310 nan 0.000 0.448 635 A N 1.733 124.557 122.820 0.007 0.000 1.892 635 A HA -0.124 4.196 4.320 0.000 0.000 0.218 635 A C 2.176 179.763 177.584 0.005 0.000 1.188 635 A CA 1.679 53.720 52.037 0.007 0.000 0.631 635 A CB -0.897 18.116 19.000 0.022 0.000 0.822 635 A HN 0.493 nan 8.150 nan 0.000 0.447 636 I N -0.596 119.977 120.570 0.005 0.000 2.226 636 I HA -0.269 3.901 4.170 0.000 0.000 0.245 636 I C 2.507 178.618 176.117 -0.011 0.000 1.100 636 I CA 1.726 63.020 61.300 -0.010 0.000 1.374 636 I CB -0.445 37.539 38.000 -0.027 0.000 1.057 636 I HN 0.430 nan 8.210 nan 0.000 0.413 637 E N 0.243 120.438 120.200 -0.008 0.000 2.110 637 E HA -0.310 4.040 4.350 0.000 0.000 0.193 637 E C 2.139 178.738 176.600 -0.002 0.000 0.988 637 E CA 1.155 57.552 56.400 -0.005 0.000 0.804 637 E CB -0.160 29.538 29.700 -0.004 0.000 0.745 637 E HN 0.500 nan 8.360 nan 0.000 0.458 638 Q N 0.713 120.510 119.800 -0.005 0.000 2.224 638 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 638 Q C 2.013 178.014 176.000 0.002 0.000 0.970 638 Q CA 0.896 56.696 55.803 -0.005 0.000 0.865 638 Q CB 0.288 29.017 28.738 -0.015 0.000 0.922 638 Q HN 0.138 nan 8.270 nan 0.000 0.445 639 V N 0.609 120.525 119.914 0.004 0.000 2.302 639 V HA -0.223 3.897 4.120 0.000 0.000 0.243 639 V C 2.588 178.689 176.094 0.012 0.000 1.036 639 V CA 2.078 64.383 62.300 0.009 0.000 1.020 639 V CB -0.950 30.877 31.823 0.008 0.000 0.657 639 V HN 0.662 nan 8.190 nan 0.000 0.453 640 T N -0.599 113.961 114.554 0.011 0.000 2.746 640 T HA -0.176 4.174 4.350 0.000 0.000 0.267 640 T C 1.952 176.663 174.700 0.019 0.000 1.039 640 T CA 1.623 63.735 62.100 0.019 0.000 1.142 640 T CB -0.588 68.292 68.868 0.019 0.000 0.866 640 T HN 0.446 nan 8.240 nan 0.000 0.444 641 A N 2.069 124.897 122.820 0.013 0.000 1.865 641 A HA -0.071 4.249 4.320 0.000 0.000 0.217 641 A C 2.473 180.065 177.584 0.014 0.000 1.191 641 A CA 1.940 53.984 52.037 0.013 0.000 0.623 641 A CB -0.863 18.143 19.000 0.009 0.000 0.826 641 A HN 0.455 nan 8.150 nan 0.000 0.444 642 R N -0.652 119.856 120.500 0.014 0.000 2.341 642 R HA -0.070 4.271 4.340 0.000 0.000 0.213 642 R C -0.279 176.031 176.300 0.017 0.000 1.082 642 R CA 1.016 57.125 56.100 0.015 0.000 1.017 642 R CB -0.347 29.962 30.300 0.015 0.000 0.860 642 R HN 0.603 nan 8.270 nan 0.000 0.473 643 D N -2.680 117.731 120.400 0.018 0.000 3.090 643 D HA -0.137 4.504 4.640 0.000 0.000 0.215 643 D C 0.066 176.379 176.300 0.021 0.000 1.140 643 D CA 1.287 55.298 54.000 0.020 0.000 0.937 643 D CB -1.575 39.236 40.800 0.017 0.000 1.108 643 D HN 0.482 nan 8.370 nan 0.000 0.420 644 G N 0.298 109.112 108.800 0.022 0.000 2.491 644 G HA2 0.320 4.280 3.960 0.000 0.000 0.242 644 G HA3 0.320 4.280 3.960 0.000 0.000 0.242 644 G C 0.354 175.273 174.900 0.031 0.000 1.266 644 G CA -0.467 44.648 45.100 0.024 0.000 0.844 644 G HN 0.109 nan 8.290 nan 0.000 0.571 645 R N 2.995 123.515 120.500 0.033 0.000 2.471 645 R HA 0.214 4.554 4.340 0.000 0.000 0.292 645 R C -2.319 174.012 176.300 0.052 0.000 1.192 645 R CA -1.354 54.776 56.100 0.049 0.000 1.257 645 R CB 1.173 31.494 30.300 0.036 0.000 1.130 645 R HN 0.432 nan 8.270 nan 0.000 0.558 646 P HA 0.099 nan 4.420 nan 0.000 0.271 646 P C -0.160 177.159 177.300 0.033 0.000 1.218 646 P CA -0.092 63.021 63.100 0.021 0.000 0.780 646 P CB 0.965 32.659 31.700 -0.010 0.000 0.901 647 I N 1.996 122.560 120.570 -0.010 0.000 2.312 647 I HA 0.144 4.314 4.170 0.000 0.000 0.291 647 I C 0.077 176.149 176.117 -0.076 0.000 1.031 647 I CA -0.643 60.645 61.300 -0.021 0.000 1.293 647 I CB 1.107 39.083 38.000 -0.040 0.000 1.403 647 I HN -0.009 nan 8.210 nan 0.000 0.484 648 V N 8.046 127.932 119.914 -0.047 0.000 2.347 648 V HA 0.367 4.487 4.120 0.000 0.000 0.280 648 V C 0.260 176.305 176.094 -0.081 0.000 1.021 648 V CA -0.482 61.764 62.300 -0.090 0.000 0.847 648 V CB 1.331 33.090 31.823 -0.105 0.000 0.990 648 V HN 0.479 nan 8.190 nan 0.000 0.444 649 I N 6.040 126.524 120.570 -0.143 0.000 2.325 649 I HA 0.501 4.671 4.170 0.000 0.000 0.291 649 I C 0.265 176.384 176.117 0.003 0.000 1.019 649 I CA 0.007 61.261 61.300 -0.076 0.000 1.302 649 I CB 0.688 38.611 38.000 -0.127 0.000 1.401 649 I HN 0.853 nan 8.210 nan 0.000 0.485 650 C N 2.470 121.785 119.300 0.025 0.000 3.332 650 C HA 0.521 4.981 4.460 0.000 0.000 0.329 650 C C -0.537 174.474 174.990 0.035 0.000 1.434 650 C CA -1.260 57.778 59.018 0.034 0.000 1.314 650 C CB 0.955 28.702 27.740 0.012 0.000 1.664 650 C HN 0.740 nan 8.230 nan 0.000 0.457 651 N N 0.526 119.244 118.700 0.030 0.000 2.513 651 N HA 0.341 5.081 4.740 0.000 0.000 0.274 651 N C -0.677 174.844 175.510 0.017 0.000 1.189 651 N CA -0.305 52.759 53.050 0.023 0.000 0.975 651 N CB 0.476 38.973 38.487 0.017 0.000 1.157 651 N HN 0.705 nan 8.380 nan 0.000 0.465 652 E N 0.458 120.667 120.200 0.015 0.000 2.652 652 E HA -0.036 4.314 4.350 0.000 0.000 0.255 652 E C 0.978 177.585 176.600 0.011 0.000 0.952 652 E CA 0.696 57.103 56.400 0.013 0.000 0.947 652 E CB 0.091 29.796 29.700 0.009 0.000 0.912 652 E HN 0.877 nan 8.360 nan 0.000 0.489 653 G N 3.325 112.134 108.800 0.014 0.000 2.217 653 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 653 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 653 G C -0.107 174.801 174.900 0.014 0.000 0.990 653 G CA 0.014 45.122 45.100 0.013 0.000 0.627 653 G HN 0.567 nan 8.290 nan 0.000 0.522 654 D N 1.081 121.490 120.400 0.014 0.000 2.345 654 D HA 0.601 5.241 4.640 0.000 0.000 0.247 654 D C 0.470 176.780 176.300 0.016 0.000 1.108 654 D CA 0.898 54.904 54.000 0.011 0.000 0.894 654 D CB 1.407 42.210 40.800 0.006 0.000 1.203 654 D HN 0.726 nan 8.370 nan 0.000 0.430 655 A N 3.290 126.117 122.820 0.012 0.000 2.394 655 A HA 0.269 4.589 4.320 0.000 0.000 0.333 655 A C 0.918 178.496 177.584 -0.009 0.000 1.397 655 A CA -0.520 51.527 52.037 0.017 0.000 0.884 655 A CB -0.067 18.948 19.000 0.024 0.000 1.147 655 A HN 0.435 nan 8.150 nan 0.000 0.505 656 I N 2.250 122.794 120.570 -0.044 0.000 2.339 656 I HA 0.061 4.231 4.170 0.000 0.000 0.245 656 I C 0.907 176.965 176.117 -0.098 0.000 1.096 656 I CA 1.425 62.680 61.300 -0.075 0.000 1.408 656 I CB -0.981 36.956 38.000 -0.104 0.000 1.092 656 I HN 0.660 nan 8.210 nan 0.000 0.423 657 I N -2.664 117.807 120.570 -0.165 0.000 3.145 657 I HA 0.446 4.617 4.170 0.000 0.000 0.313 657 I C 0.544 176.677 176.117 0.026 0.000 1.122 657 I CA -0.907 60.325 61.300 -0.113 0.000 0.987 657 I CB 1.532 39.413 38.000 -0.199 0.000 1.236 657 I HN -0.244 nan 8.210 nan 0.000 0.453 664 T N 2.291 116.904 114.554 0.100 0.000 2.845 664 T HA 0.486 4.836 4.350 0.000 0.000 0.288 664 T C -0.312 174.473 174.700 0.143 0.000 0.980 664 T CA -0.297 61.839 62.100 0.061 0.000 1.071 664 T CB 1.021 69.904 68.868 0.026 0.000 0.941 664 T HN 0.622 nan 8.240 nan 0.000 0.487 665 T N 4.071 118.690 114.554 0.108 0.000 2.779 665 T HA 0.531 4.881 4.350 0.000 0.000 0.280 665 T C -0.419 174.304 174.700 0.039 0.000 0.987 665 T CA -0.569 61.590 62.100 0.097 0.000 0.966 665 T CB 0.428 69.371 68.868 0.125 0.000 0.933 665 T HN 0.332 nan 8.240 nan 0.000 0.442 666 L N 3.631 124.865 121.223 0.018 0.000 2.318 666 L HA 0.441 4.781 4.340 0.000 0.000 0.277 666 L C 0.344 177.225 176.870 0.018 0.000 1.008 666 L CA -0.685 54.163 54.840 0.013 0.000 0.846 666 L CB 1.240 43.301 42.059 0.003 0.000 1.220 666 L HN 0.539 nan 8.230 nan 0.000 0.423 667 E N 2.903 123.116 120.200 0.022 0.000 2.283 667 E HA 0.447 4.797 4.350 0.000 0.000 0.278 667 E C -0.634 175.981 176.600 0.024 0.000 1.027 667 E CA -0.465 55.949 56.400 0.023 0.000 0.843 667 E CB 2.212 31.925 29.700 0.021 0.000 1.062 667 E HN 0.383 nan 8.360 nan 0.000 0.401 668 V N 0.386 120.316 119.914 0.027 0.000 2.914 668 V HA 0.565 4.685 4.120 0.000 0.000 0.314 668 V C -2.695 173.409 176.094 0.017 0.000 1.084 668 V CA -3.112 59.203 62.300 0.025 0.000 0.963 668 V CB 1.496 33.343 31.823 0.040 0.000 1.025 668 V HN 0.453 nan 8.190 nan 0.000 0.432 669 P HA 0.163 nan 4.420 nan 0.000 0.269 669 P C -0.570 176.729 177.300 -0.001 0.000 1.217 669 P CA 0.104 63.203 63.100 -0.000 0.000 0.783 669 P CB 0.426 32.121 31.700 -0.009 0.000 0.898 670 E N 0.546 120.743 120.200 -0.004 0.000 2.227 670 E HA 0.307 4.658 4.350 0.000 0.000 0.282 670 E C -0.394 176.195 176.600 -0.019 0.000 1.015 670 E CA -0.279 56.117 56.400 -0.007 0.000 0.823 670 E CB 0.673 30.369 29.700 -0.006 0.000 1.081 670 E HN 0.314 nan 8.360 nan 0.000 0.396 671 T N 1.895 116.432 114.554 -0.028 0.000 2.762 671 T HA 0.335 4.685 4.350 0.000 0.000 0.272 671 T C -0.607 174.063 174.700 -0.049 0.000 0.982 671 T CA -0.604 61.472 62.100 -0.041 0.000 1.013 671 T CB 1.013 69.847 68.868 -0.055 0.000 1.309 671 T HN 0.237 nan 8.240 nan 0.000 0.572 672 V N 3.492 123.371 119.914 -0.058 0.000 2.788 672 V HA 0.045 4.165 4.120 0.000 0.000 0.307 672 V C 1.575 177.594 176.094 -0.126 0.000 1.069 672 V CA 0.599 62.857 62.300 -0.070 0.000 1.173 672 V CB 0.531 32.316 31.823 -0.064 0.000 0.925 672 V HN 1.051 nan 8.190 nan 0.000 0.492 673 D N 3.451 123.769 120.400 -0.138 0.000 2.126 673 D HA -0.253 4.387 4.640 0.000 0.000 0.190 673 D C 1.798 177.690 176.300 -0.679 0.000 1.001 673 D CA 2.210 56.062 54.000 -0.246 0.000 0.841 673 D CB -0.870 39.895 40.800 -0.059 0.000 0.949 673 D HN 0.772 nan 8.370 nan 0.000 0.446 674 C N -0.611 118.246 119.300 -0.738 0.000 2.491 674 C HA 0.287 4.747 4.460 0.000 0.000 0.277 674 C C 2.309 177.146 174.990 -0.256 0.000 1.455 674 C CA -0.423 58.087 59.018 -0.847 0.000 1.758 674 C CB -1.715 25.816 27.740 -0.348 0.000 1.745 674 C HN 0.343 nan 8.230 nan 0.000 0.558 675 L N -0.135 120.988 121.223 -0.167 0.000 2.616 675 L HA 0.136 4.476 4.340 0.000 0.000 0.229 675 L C 2.688 179.499 176.870 -0.099 0.000 1.110 675 L CA 0.298 55.093 54.840 -0.076 0.000 0.884 675 L CB -0.618 41.380 42.059 -0.101 0.000 1.115 675 L HN 0.237 nan 8.230 nan 0.000 0.481 676 Q N 1.315 121.062 119.800 -0.090 0.000 2.226 676 Q HA -0.117 4.224 4.340 0.000 0.000 0.204 676 Q C 2.107 178.113 176.000 0.010 0.000 0.975 676 Q CA 1.823 57.602 55.803 -0.041 0.000 0.866 676 Q CB -0.326 28.397 28.738 -0.025 0.000 0.915 676 Q HN 0.400 nan 8.270 nan 0.000 0.440 677 G N 0.053 108.908 108.800 0.092 0.000 2.448 677 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 677 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 677 G C 1.241 176.188 174.900 0.078 0.000 1.127 677 G CA 0.762 45.977 45.100 0.192 0.000 0.766 677 G HN 0.398 nan 8.290 nan 0.000 0.552 678 L N -0.279 120.776 121.223 -0.280 0.000 2.083 678 L HA -0.031 4.309 4.340 0.000 0.000 0.209 678 L C 2.801 179.600 176.870 -0.120 0.000 1.083 678 L CA 0.727 55.343 54.840 -0.373 0.000 0.752 678 L CB -0.260 41.474 42.059 -0.541 0.000 0.899 678 L HN 0.218 nan 8.230 nan 0.000 0.433 679 L N -1.072 120.108 121.223 -0.070 0.000 2.127 679 L HA -0.064 4.276 4.340 0.000 0.000 0.203 679 L C 2.081 178.977 176.870 0.044 0.000 1.080 679 L CA 0.600 55.430 54.840 -0.017 0.000 0.768 679 L CB -0.546 41.504 42.059 -0.016 0.000 0.924 679 L HN 0.247 nan 8.230 nan 0.000 0.444 680 N N -0.061 118.690 118.700 0.085 0.000 2.381 680 N HA -0.141 4.599 4.740 0.000 0.000 0.182 680 N C 1.686 177.322 175.510 0.209 0.000 1.025 680 N CA 0.741 53.903 53.050 0.187 0.000 0.888 680 N CB -0.271 38.351 38.487 0.224 0.000 0.965 680 N HN 0.073 nan 8.380 nan 0.000 0.438 681 V N 1.087 121.076 119.914 0.124 0.000 2.871 681 V HA -0.072 4.048 4.120 0.000 0.000 0.256 681 V C 1.731 177.868 176.094 0.071 0.000 1.082 681 V CA 0.720 63.076 62.300 0.093 0.000 1.105 681 V CB -0.285 31.595 31.823 0.094 0.000 0.713 681 V HN 0.128 nan 8.190 nan 0.000 0.473 682 I N 1.236 121.839 120.570 0.056 0.000 2.179 682 I HA -0.099 4.071 4.170 0.000 0.000 0.242 682 I C 0.042 176.176 176.117 0.029 0.000 1.088 682 I CA 1.643 62.950 61.300 0.012 0.000 1.357 682 I CB -2.932 35.049 38.000 -0.032 0.000 1.051 682 I HN 0.363 nan 8.210 nan 0.000 0.409 683 P HA -0.096 nan 4.420 nan 0.000 0.220 683 P C 2.139 179.490 177.300 0.085 0.000 1.148 683 P CA 0.912 64.053 63.100 0.069 0.000 0.803 683 P CB 0.024 31.762 31.700 0.063 0.000 0.782 684 L N -0.492 120.786 121.223 0.092 0.000 2.093 684 L HA -0.128 4.212 4.340 0.000 0.000 0.208 684 L C 2.342 179.248 176.870 0.061 0.000 1.085 684 L CA 1.859 56.748 54.840 0.082 0.000 0.755 684 L CB -1.519 40.603 42.059 0.106 0.000 0.904 684 L HN 0.118 nan 8.230 nan 0.000 0.435 685 Q N -0.421 119.404 119.800 0.042 0.000 2.077 685 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 685 Q C 2.353 178.410 176.000 0.096 0.000 0.989 685 Q CA 1.447 57.272 55.803 0.036 0.000 0.853 685 Q CB -0.151 28.588 28.738 0.001 0.000 0.907 685 Q HN 0.449 nan 8.270 nan 0.000 0.418 686 L N 0.026 121.325 121.223 0.127 0.000 2.056 686 L HA -0.188 4.152 4.340 0.000 0.000 0.207 686 L C 2.327 179.411 176.870 0.357 0.000 1.078 686 L CA 0.837 55.840 54.840 0.272 0.000 0.749 686 L CB -0.362 41.857 42.059 0.267 0.000 0.901 686 L HN 0.249 nan 8.230 nan 0.000 0.433 687 I N -0.162 120.546 120.570 0.231 0.000 2.118 687 I HA -0.373 3.797 4.170 0.000 0.000 0.241 687 I C 2.824 179.043 176.117 0.169 0.000 1.070 687 I CA 1.897 63.316 61.300 0.197 0.000 1.327 687 I CB -0.388 37.679 38.000 0.112 0.000 1.034 687 I HN 0.376 nan 8.210 nan 0.000 0.405 688 S N 0.102 115.871 115.700 0.114 0.000 2.382 688 S HA -0.289 4.181 4.470 0.000 0.000 0.228 688 S C 2.105 176.737 174.600 0.054 0.000 1.027 688 S CA 1.198 59.435 58.200 0.062 0.000 0.991 688 S CB -1.026 62.188 63.200 0.023 0.000 0.823 688 S HN 0.536 nan 8.310 nan 0.000 0.469 689 Y N 1.034 121.302 120.300 -0.052 0.000 2.145 689 Y HA -0.081 4.469 4.550 0.000 0.000 0.286 689 Y C 1.924 177.677 175.900 -0.244 0.000 1.145 689 Y CA 1.359 59.339 58.100 -0.200 0.000 1.148 689 Y CB -0.716 37.569 38.460 -0.291 0.000 0.981 689 Y HN 0.299 nan 8.280 nan 0.000 0.507 690 W N -0.010 121.281 121.300 -0.016 0.000 2.436 690 W HA -0.063 4.597 4.660 0.000 0.000 0.284 690 W C 2.244 178.699 176.519 -0.105 0.000 1.225 690 W CA 0.884 58.165 57.345 -0.107 0.000 1.271 690 W CB -0.332 29.165 29.460 0.062 0.000 1.114 690 W HN 0.037 nan 8.180 nan 0.000 0.559 691 L N -0.157 121.143 121.223 0.129 0.000 2.083 691 L HA -0.219 4.121 4.340 0.000 0.000 0.209 691 L C 2.610 179.488 176.870 0.012 0.000 1.083 691 L CA 1.343 56.229 54.840 0.077 0.000 0.752 691 L CB -1.097 41.002 42.059 0.066 0.000 0.899 691 L HN 0.009 nan 8.230 nan 0.000 0.433 692 A N 0.043 122.820 122.820 -0.072 0.000 1.855 692 A HA -0.149 4.171 4.320 0.000 0.000 0.215 692 A C 2.320 179.811 177.584 -0.154 0.000 1.191 692 A CA 1.759 53.740 52.037 -0.094 0.000 0.613 692 A CB -0.904 18.018 19.000 -0.130 0.000 0.829 692 A HN 0.291 nan 8.150 nan 0.000 0.442 693 V N -1.333 118.379 119.914 -0.337 0.000 2.407 693 V HA -0.208 3.912 4.120 0.000 0.000 0.248 693 V C 1.486 177.554 176.094 -0.043 0.000 1.055 693 V CA 2.243 64.374 62.300 -0.280 0.000 1.049 693 V CB -1.302 30.203 31.823 -0.529 0.000 0.662 693 V HN 0.450 nan 8.190 nan 0.000 0.455 694 N N 1.034 119.755 118.700 0.035 0.000 2.635 694 N HA -0.033 4.708 4.740 0.000 0.000 0.191 694 N C 1.375 176.912 175.510 0.045 0.000 1.155 694 N CA 0.942 54.041 53.050 0.083 0.000 0.927 694 N CB -0.357 38.201 38.487 0.118 0.000 0.976 694 N HN 0.651 nan 8.380 nan 0.000 0.448 695 R N -1.297 119.215 120.500 0.020 0.000 2.600 695 R HA 0.229 4.569 4.340 0.000 0.000 0.392 695 R C 0.756 177.058 176.300 0.004 0.000 1.032 695 R CA 0.175 56.285 56.100 0.018 0.000 1.139 695 R CB 0.562 30.878 30.300 0.028 0.000 1.400 695 R HN 0.028 nan 8.270 nan 0.000 0.566 696 G N 1.667 110.469 108.800 0.004 0.000 2.168 696 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 696 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 696 G C 0.177 175.074 174.900 -0.005 0.000 0.997 696 G CA 0.161 45.265 45.100 0.006 0.000 0.708 696 G HN 0.270 nan 8.290 nan 0.000 0.520 697 I N 0.632 121.189 120.570 -0.020 0.000 2.474 697 I HA 0.244 4.415 4.170 0.000 0.000 0.287 697 I C 0.368 176.468 176.117 -0.028 0.000 1.048 697 I CA -0.602 60.694 61.300 -0.008 0.000 1.383 697 I CB 0.939 38.976 38.000 0.061 0.000 1.412 697 I HN 0.020 nan 8.210 nan 0.000 0.531 698 D N 5.062 125.475 120.400 0.022 0.000 2.277 698 D HA 0.142 4.782 4.640 0.000 0.000 0.249 698 D C 0.593 176.903 176.300 0.016 0.000 1.134 698 D CA -0.296 53.729 54.000 0.042 0.000 0.863 698 D CB 1.756 42.614 40.800 0.097 0.000 1.143 698 D HN 0.326 nan 8.370 nan 0.000 0.458 699 V N 0.289 120.158 119.914 -0.075 0.000 3.621 699 V HA 0.296 4.416 4.120 0.000 0.000 0.285 699 V C 0.200 176.342 176.094 0.079 0.000 1.346 699 V CA -0.074 62.211 62.300 -0.026 0.000 1.104 699 V CB 0.078 31.844 31.823 -0.095 0.000 0.913 699 V HN 0.239 nan 8.190 nan 0.000 0.432 700 D N 0.000 120.492 120.400 0.153 0.000 6.856 700 D HA 0.000 4.640 4.640 0.000 0.000 0.175 700 D CA 0.000 54.119 54.000 0.199 0.000 0.868 700 D CB 0.000 41.013 40.800 0.354 0.000 0.688 700 D HN 0.000 nan 8.370 nan 0.000 0.683