REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2put_1_B 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 NDKVHTTLEV PETVDCLQGL LNVIPLQLIS YWLAVNRGID DATA SEQUENCE VD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P C 0.000 177.052 177.300 -0.413 0.000 1.155 349 P CA 0.000 62.874 63.100 -0.376 0.000 0.800 349 P CB 0.000 31.369 31.700 -0.551 0.000 0.726 350 Y N 2.137 122.340 120.300 -0.162 0.000 2.299 350 Y HA 0.342 4.893 4.550 0.000 0.000 0.326 350 Y C 2.155 177.947 175.900 -0.180 0.000 1.164 350 Y CA -0.093 57.904 58.100 -0.171 0.000 1.234 350 Y CB 1.300 39.646 38.460 -0.190 0.000 1.219 350 Y HN -0.194 nan 8.280 nan 0.000 0.497 351 K N 0.869 121.281 120.400 0.021 0.000 2.148 351 K HA -0.033 4.287 4.320 0.000 0.000 0.204 351 K C -0.389 175.992 176.600 -0.366 0.000 1.050 351 K CA 1.178 57.375 56.287 -0.149 0.000 0.942 351 K CB -0.031 32.437 32.500 -0.053 0.000 0.724 351 K HN 0.702 nan 8.250 nan 0.000 0.446 352 H N -2.888 116.183 119.070 0.003 0.000 3.012 352 H HA 0.165 4.721 4.556 0.000 0.000 0.367 352 H C -0.186 175.081 175.328 -0.102 0.000 1.211 352 H CA -0.809 55.236 56.048 -0.006 0.000 1.139 352 H CB 1.231 31.064 29.762 0.117 0.000 1.838 352 H HN -0.197 nan 8.280 nan 0.000 0.550 353 F N 0.542 120.559 119.950 0.111 0.000 2.161 353 F HA -0.225 4.302 4.527 0.000 0.000 0.300 353 F C 2.626 178.383 175.800 -0.071 0.000 1.089 353 F CA 1.463 59.465 58.000 0.003 0.000 1.282 353 F CB -0.106 38.903 39.000 0.016 0.000 1.010 353 F HN 0.565 nan 8.300 nan 0.000 0.485 354 M N -0.121 119.547 119.600 0.114 0.000 2.080 354 M HA -0.313 4.167 4.480 0.000 0.000 0.260 354 M C 2.418 178.562 176.300 -0.259 0.000 1.068 354 M CA 1.895 57.160 55.300 -0.057 0.000 1.109 354 M CB -0.404 32.163 32.600 -0.054 0.000 1.342 354 M HN 0.224 nan 8.290 nan 0.000 0.405 355 Q N 0.323 119.839 119.800 -0.474 0.000 2.096 355 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 355 Q C 2.047 177.863 176.000 -0.308 0.000 0.982 355 Q CA 2.208 57.694 55.803 -0.528 0.000 0.850 355 Q CB -0.180 28.230 28.738 -0.548 0.000 0.901 355 Q HN 0.558 nan 8.270 nan 0.000 0.422 356 K N 0.303 120.407 120.400 -0.495 0.000 2.032 356 K HA -0.212 4.108 4.320 0.000 0.000 0.209 356 K C 1.708 178.057 176.600 -0.417 0.000 1.048 356 K CA 1.830 57.565 56.287 -0.920 0.000 0.927 356 K CB 0.005 32.128 32.500 -0.628 0.000 0.712 356 K HN 0.247 nan 8.250 nan 0.000 0.441 357 E N 0.428 120.518 120.200 -0.184 0.000 2.106 357 E HA -0.140 4.210 4.350 0.000 0.000 0.192 357 E C 2.038 178.591 176.600 -0.078 0.000 0.984 357 E CA 1.213 57.566 56.400 -0.079 0.000 0.806 357 E CB -0.044 29.648 29.700 -0.014 0.000 0.750 357 E HN 0.357 nan 8.360 nan 0.000 0.458 358 I N 0.090 120.597 120.570 -0.105 0.000 2.179 358 I HA -0.255 3.916 4.170 0.000 0.000 0.242 358 I C 1.763 177.774 176.117 -0.177 0.000 1.088 358 I CA 1.186 62.406 61.300 -0.133 0.000 1.357 358 I CB -0.174 37.724 38.000 -0.171 0.000 1.051 358 I HN 0.067 nan 8.210 nan 0.000 0.409 359 F N 0.639 120.500 119.950 -0.149 0.000 2.502 359 F HA -0.105 4.423 4.527 0.000 0.000 0.298 359 F C 2.394 178.157 175.800 -0.061 0.000 1.111 359 F CA 0.898 58.856 58.000 -0.071 0.000 1.445 359 F CB -0.257 38.742 39.000 -0.003 0.000 1.081 359 F HN 0.112 nan 8.300 nan 0.000 0.558 360 E N 0.098 120.310 120.200 0.021 0.000 2.482 360 E HA -0.159 4.191 4.350 0.000 0.000 0.196 360 E C 1.759 178.371 176.600 0.020 0.000 1.047 360 E CA 0.282 56.693 56.400 0.019 0.000 0.869 360 E CB 0.040 29.732 29.700 -0.012 0.000 0.836 360 E HN 0.519 nan 8.360 nan 0.000 0.520 361 Q N -0.046 119.750 119.800 -0.007 0.000 2.170 361 Q HA -0.117 4.223 4.340 0.000 0.000 0.203 361 Q C -0.871 175.139 176.000 0.017 0.000 0.976 361 Q CA 1.382 57.183 55.803 -0.003 0.000 0.858 361 Q CB -0.537 28.182 28.738 -0.031 0.000 0.907 361 Q HN 0.357 nan 8.270 nan 0.000 0.433 362 P HA -0.159 nan 4.420 nan 0.000 0.216 362 P C 0.420 177.763 177.300 0.071 0.000 1.150 362 P CA 1.298 64.418 63.100 0.033 0.000 0.837 362 P CB 0.055 31.767 31.700 0.020 0.000 0.786 363 D N -1.224 119.213 120.400 0.061 0.000 2.123 363 D HA -0.095 4.545 4.640 0.000 0.000 0.200 363 D C 2.137 178.519 176.300 0.137 0.000 0.976 363 D CA 1.653 55.702 54.000 0.082 0.000 0.831 363 D CB -0.645 40.186 40.800 0.052 0.000 0.974 363 D HN 0.201 nan 8.370 nan 0.000 0.469 364 S N 0.920 116.675 115.700 0.092 0.000 2.383 364 S HA -0.045 4.425 4.470 0.000 0.000 0.227 364 S C 2.205 176.859 174.600 0.090 0.000 1.026 364 S CA 1.115 59.366 58.200 0.085 0.000 0.981 364 S CB -0.270 62.961 63.200 0.053 0.000 0.818 364 S HN 0.214 nan 8.310 nan 0.000 0.472 365 A N 1.314 124.185 122.820 0.085 0.000 1.902 365 A HA 0.056 4.377 4.320 0.000 0.000 0.217 365 A C 1.965 179.619 177.584 0.118 0.000 1.181 365 A CA 1.426 53.505 52.037 0.070 0.000 0.623 365 A CB -1.157 17.867 19.000 0.039 0.000 0.818 365 A HN 0.550 nan 8.150 nan 0.000 0.443 366 F N 1.417 121.383 119.950 0.027 0.000 2.095 366 F HA -0.222 4.305 4.527 0.000 0.000 0.298 366 F C 2.083 177.918 175.800 0.059 0.000 1.104 366 F CA 2.117 60.148 58.000 0.053 0.000 1.232 366 F CB -0.174 38.850 39.000 0.040 0.000 0.987 366 F HN 0.215 nan 8.300 nan 0.000 0.475 367 N N -0.318 118.519 118.700 0.228 0.000 2.166 367 N HA -0.140 4.600 4.740 0.000 0.000 0.186 367 N C 1.794 177.321 175.510 0.029 0.000 1.019 367 N CA 1.841 54.969 53.050 0.130 0.000 0.856 367 N CB -0.911 37.660 38.487 0.140 0.000 0.993 367 N HN 0.288 nan 8.380 nan 0.000 0.426 368 T N 1.107 115.676 114.554 0.025 0.000 2.788 368 T HA -0.002 4.349 4.350 0.000 0.000 0.268 368 T C 1.868 176.545 174.700 -0.038 0.000 1.044 368 T CA 0.954 63.056 62.100 0.004 0.000 1.139 368 T CB -0.047 68.829 68.868 0.014 0.000 0.867 368 T HN 0.250 nan 8.240 nan 0.000 0.454 369 M N 0.234 119.788 119.600 -0.077 0.000 2.506 369 M HA 0.125 4.605 4.480 0.000 0.000 0.260 369 M C 1.103 177.281 176.300 -0.204 0.000 1.104 369 M CA 0.152 55.377 55.300 -0.124 0.000 1.112 369 M CB 0.007 32.563 32.600 -0.072 0.000 1.401 369 M HN 0.000 nan 8.290 nan 0.000 0.473 370 R N 1.341 121.708 120.500 -0.222 0.000 2.484 370 R HA 0.094 4.434 4.340 0.000 0.000 0.293 370 R C 0.836 177.057 176.300 -0.133 0.000 1.023 370 R CA 1.123 57.084 56.100 -0.232 0.000 1.037 370 R CB 0.041 30.268 30.300 -0.122 0.000 0.951 370 R HN 0.508 nan 8.270 nan 0.000 0.418 371 G N 3.834 112.554 108.800 -0.133 0.000 2.162 371 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 371 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 371 G C 0.739 175.575 174.900 -0.108 0.000 0.976 371 G CA 0.641 45.687 45.100 -0.091 0.000 0.655 371 G HN 0.719 nan 8.290 nan 0.000 0.533 372 R N -0.911 119.496 120.500 -0.155 0.000 2.369 372 R HA 0.442 4.783 4.340 0.000 0.000 0.210 372 R C 0.710 176.876 176.300 -0.223 0.000 0.881 372 R CA 0.293 56.303 56.100 -0.149 0.000 1.031 372 R CB 0.698 30.928 30.300 -0.117 0.000 1.184 372 R HN 0.446 nan 8.270 nan 0.000 0.581 373 I N 1.299 121.641 120.570 -0.380 0.000 2.418 373 I HA 0.168 4.339 4.170 0.000 0.000 0.287 373 I C -1.005 174.702 176.117 -0.684 0.000 1.008 373 I CA -0.960 59.981 61.300 -0.598 0.000 1.104 373 I CB 1.924 39.359 38.000 -0.942 0.000 1.264 373 I HN -0.140 nan 8.210 nan 0.000 0.438 374 D N 6.085 126.237 120.400 -0.414 0.000 2.393 374 D HA 0.185 4.825 4.640 0.000 0.000 0.232 374 D C 0.513 176.677 176.300 -0.227 0.000 1.192 374 D CA -0.136 53.708 54.000 -0.259 0.000 0.882 374 D CB 0.609 41.340 40.800 -0.115 0.000 1.038 374 D HN 0.278 nan 8.370 nan 0.000 0.499 375 F N 2.140 122.081 119.950 -0.014 0.000 2.325 375 F HA -0.020 4.508 4.527 0.000 0.000 0.299 375 F C 2.074 177.875 175.800 0.002 0.000 1.090 375 F CA 0.498 58.493 58.000 -0.009 0.000 1.392 375 F CB -0.104 38.891 39.000 -0.008 0.000 1.053 375 F HN 0.352 nan 8.300 nan 0.000 0.521 376 E N 0.248 120.545 120.200 0.162 0.000 2.031 376 E HA -0.151 4.199 4.350 0.000 0.000 0.193 376 E C 1.557 178.194 176.600 0.061 0.000 0.994 376 E CA 1.373 57.830 56.400 0.096 0.000 0.800 376 E CB -0.311 29.432 29.700 0.071 0.000 0.752 376 E HN 0.257 nan 8.360 nan 0.000 0.447 377 N N -0.497 118.225 118.700 0.037 0.000 2.280 377 N HA 0.033 4.774 4.740 0.000 0.000 0.192 377 N C -0.447 175.074 175.510 0.020 0.000 1.109 377 N CA 0.296 53.358 53.050 0.021 0.000 0.855 377 N CB 0.354 38.845 38.487 0.007 0.000 0.974 377 N HN 0.060 nan 8.380 nan 0.000 0.482 378 C N 1.290 120.605 119.300 0.025 0.000 4.067 378 C HA -0.122 4.339 4.460 0.000 0.000 0.305 378 C C 0.130 175.125 174.990 0.008 0.000 1.305 378 C CA -0.309 58.726 59.018 0.027 0.000 2.111 378 C CB -2.838 24.938 27.740 0.060 0.000 1.339 378 C HN 0.037 nan 8.230 nan 0.000 0.668 379 V N 1.086 120.977 119.914 -0.040 0.000 2.487 379 V HA 0.611 4.731 4.120 0.000 0.000 0.298 379 V C 0.168 176.214 176.094 -0.079 0.000 1.028 379 V CA -0.513 61.767 62.300 -0.034 0.000 0.860 379 V CB 2.039 33.843 31.823 -0.033 0.000 0.991 379 V HN 0.267 nan 8.190 nan 0.000 0.427 380 V N 3.879 123.767 119.914 -0.044 0.000 2.394 380 V HA 0.517 4.637 4.120 0.000 0.000 0.282 380 V C 0.225 176.298 176.094 -0.036 0.000 1.031 380 V CA -0.115 62.144 62.300 -0.067 0.000 0.881 380 V CB 1.780 33.571 31.823 -0.054 0.000 0.982 380 V HN 0.970 nan 8.190 nan 0.000 0.451 381 T N 6.735 121.257 114.554 -0.054 0.000 2.864 381 T HA 0.533 4.883 4.350 0.000 0.000 0.299 381 T C -0.463 174.221 174.700 -0.027 0.000 1.011 381 T CA -0.271 61.813 62.100 -0.027 0.000 0.975 381 T CB 0.662 69.511 68.868 -0.032 0.000 0.962 381 T HN 0.368 nan 8.240 nan 0.000 0.448 382 L N 3.016 124.235 121.223 -0.006 0.000 2.297 382 L HA 0.417 4.757 4.340 0.000 0.000 0.277 382 L C 1.716 178.584 176.870 -0.002 0.000 1.040 382 L CA -0.727 54.103 54.840 -0.017 0.000 0.867 382 L CB 0.956 42.999 42.059 -0.026 0.000 1.244 382 L HN 0.855 nan 8.230 nan 0.000 0.433 383 G N 2.155 110.954 108.800 -0.002 0.000 2.442 383 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 383 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 383 G C 1.403 176.323 174.900 0.034 0.000 1.141 383 G CA 0.900 46.011 45.100 0.020 0.000 0.763 383 G HN 0.783 nan 8.290 nan 0.000 0.554 384 G N 0.111 108.906 108.800 -0.007 0.000 2.509 384 G HA2 0.036 3.996 3.960 0.000 0.000 0.218 384 G HA3 0.036 3.996 3.960 0.000 0.000 0.218 384 G C 1.506 176.393 174.900 -0.021 0.000 1.124 384 G CA 0.559 45.637 45.100 -0.037 0.000 0.776 384 G HN 0.463 nan 8.290 nan 0.000 0.547 385 L N -1.342 119.890 121.223 0.015 0.000 2.749 385 L HA 0.274 4.614 4.340 0.000 0.000 0.242 385 L C 1.989 178.999 176.870 0.233 0.000 1.103 385 L CA 0.001 54.887 54.840 0.077 0.000 0.906 385 L CB 0.034 42.067 42.059 -0.042 0.000 1.228 385 L HN 0.125 nan 8.230 nan 0.000 0.517 386 K N 1.573 122.068 120.400 0.158 0.000 2.342 386 K HA -0.414 3.906 4.320 0.000 0.000 0.205 386 K C 1.627 178.305 176.600 0.130 0.000 0.693 386 K CA 3.132 59.495 56.287 0.128 0.000 0.967 386 K CB -0.685 31.877 32.500 0.103 0.000 0.535 386 K HN 0.362 nan 8.250 nan 0.000 0.902 387 S N -1.655 114.106 115.700 0.103 0.000 2.671 387 S HA 0.037 4.507 4.470 0.000 0.000 0.220 387 S C 0.972 175.513 174.600 -0.098 0.000 0.951 387 S CA 0.086 58.264 58.200 -0.037 0.000 0.932 387 S CB -0.242 62.874 63.200 -0.140 0.000 0.777 387 S HN 0.550 nan 8.310 nan 0.000 0.508 388 W N 0.680 121.995 121.300 0.025 0.000 3.107 388 W HA 0.501 5.161 4.660 0.000 0.000 0.293 388 W C 1.567 178.122 176.519 0.060 0.000 1.239 388 W CA -0.610 56.755 57.345 0.034 0.000 1.653 388 W CB -0.084 29.394 29.460 0.029 0.000 1.068 388 W HN 0.225 nan 8.180 nan 0.000 0.615 389 L N 0.445 121.835 121.223 0.278 0.000 2.012 389 L HA -0.285 4.055 4.340 0.000 0.000 0.210 389 L C 2.694 179.665 176.870 0.168 0.000 1.073 389 L CA 2.017 56.994 54.840 0.229 0.000 0.748 389 L CB -1.073 41.094 42.059 0.180 0.000 0.891 389 L HN 0.016 nan 8.230 nan 0.000 0.431 390 S N -1.677 114.090 115.700 0.110 0.000 2.382 390 S HA -0.180 4.291 4.470 0.000 0.000 0.228 390 S C 1.883 176.532 174.600 0.081 0.000 1.027 390 S CA 1.686 59.929 58.200 0.073 0.000 0.991 390 S CB -0.788 62.431 63.200 0.033 0.000 0.823 390 S HN 0.385 nan 8.310 nan 0.000 0.469 391 T N 2.657 117.273 114.554 0.104 0.000 2.770 391 T HA 0.187 4.537 4.350 0.000 0.000 0.263 391 T C 1.772 176.565 174.700 0.155 0.000 1.039 391 T CA 1.247 63.417 62.100 0.118 0.000 1.142 391 T CB -0.477 68.475 68.868 0.140 0.000 0.868 391 T HN 0.358 nan 8.240 nan 0.000 0.435 392 I N 1.094 121.795 120.570 0.217 0.000 2.127 392 I HA -0.249 3.921 4.170 0.000 0.000 0.241 392 I C 2.752 178.956 176.117 0.145 0.000 1.075 392 I CA 1.494 62.921 61.300 0.213 0.000 1.334 392 I CB -0.340 37.847 38.000 0.313 0.000 1.040 392 I HN 0.124 nan 8.210 nan 0.000 0.405 393 R N 0.257 120.833 120.500 0.127 0.000 2.119 393 R HA -0.197 4.144 4.340 0.000 0.000 0.246 393 R C 1.474 177.812 176.300 0.064 0.000 1.146 393 R CA 1.042 57.191 56.100 0.082 0.000 0.962 393 R CB -0.457 29.885 30.300 0.070 0.000 0.863 393 R HN 0.098 nan 8.270 nan 0.000 0.442 394 R N 1.417 121.956 120.500 0.066 0.000 4.113 394 R HA 0.019 4.359 4.340 0.000 0.000 0.179 394 R C -1.025 175.306 176.300 0.052 0.000 1.781 394 R CA -0.007 56.123 56.100 0.050 0.000 1.402 394 R CB -0.614 29.713 30.300 0.045 0.000 1.375 394 R HN 0.397 nan 8.270 nan 0.000 0.786 395 C N -0.995 118.334 119.300 0.048 0.000 3.090 395 C HA 0.526 4.986 4.460 0.000 0.000 0.305 395 C C 1.459 176.472 174.990 0.039 0.000 1.292 395 C CA -1.284 57.764 59.018 0.050 0.000 1.482 395 C CB 2.153 29.927 27.740 0.057 0.000 1.897 395 C HN 0.765 nan 8.230 nan 0.000 0.469 396 R N 1.002 121.527 120.500 0.042 0.000 2.092 396 R HA 0.057 4.397 4.340 0.000 0.000 0.231 396 R C 0.866 177.184 176.300 0.030 0.000 1.119 396 R CA 1.650 57.770 56.100 0.034 0.000 0.970 396 R CB 0.100 30.426 30.300 0.043 0.000 0.864 396 R HN 0.894 nan 8.270 nan 0.000 0.440 397 R N -1.056 119.463 120.500 0.032 0.000 2.728 397 R HA 0.231 4.572 4.340 0.000 0.000 0.274 397 R C -1.678 174.618 176.300 -0.008 0.000 1.032 397 R CA -0.741 55.366 56.100 0.012 0.000 0.866 397 R CB 0.611 30.924 30.300 0.022 0.000 1.263 397 R HN 0.009 nan 8.270 nan 0.000 0.475 398 I N 1.981 122.518 120.570 -0.056 0.000 2.441 398 I HA 0.442 4.613 4.170 0.000 0.000 0.295 398 I C -0.283 175.748 176.117 -0.145 0.000 0.994 398 I CA -1.078 60.152 61.300 -0.116 0.000 1.144 398 I CB 1.907 39.778 38.000 -0.215 0.000 1.314 398 I HN 0.411 nan 8.210 nan 0.000 0.445 399 I N 6.657 127.124 120.570 -0.171 0.000 2.410 399 I HA 0.371 4.541 4.170 0.000 0.000 0.286 399 I C -0.517 175.395 176.117 -0.342 0.000 1.009 399 I CA -0.460 60.712 61.300 -0.213 0.000 1.111 399 I CB 1.416 39.309 38.000 -0.180 0.000 1.262 399 I HN 0.387 nan 8.210 nan 0.000 0.443 400 M N 7.245 126.650 119.600 -0.326 0.000 2.144 400 M HA 0.542 5.022 4.480 0.000 0.000 0.356 400 M C -0.703 175.381 176.300 -0.360 0.000 1.217 400 M CA -0.071 55.015 55.300 -0.357 0.000 1.087 400 M CB 1.223 33.646 32.600 -0.295 0.000 1.609 400 M HN 0.396 nan 8.290 nan 0.000 0.467 401 I N 2.699 122.974 120.570 -0.492 0.000 2.466 401 I HA 0.877 5.047 4.170 0.000 0.000 0.289 401 I C -0.403 175.600 176.117 -0.189 0.000 1.026 401 I CA -0.509 60.525 61.300 -0.445 0.000 1.078 401 I CB 1.861 39.361 38.000 -0.833 0.000 1.249 401 I HN 0.880 nan 8.210 nan 0.000 0.429 402 A N 4.528 127.335 122.820 -0.022 0.000 2.511 402 A HA 0.783 5.103 4.320 0.000 0.000 0.293 402 A C -1.807 175.815 177.584 0.065 0.000 1.098 402 A CA -0.493 51.578 52.037 0.057 0.000 0.643 402 A CB 1.415 20.455 19.000 0.067 0.000 1.302 402 A HN 0.652 nan 8.150 nan 0.000 0.446 403 C N -0.104 119.224 119.300 0.047 0.000 2.561 403 C HA 0.859 5.320 4.460 0.000 0.000 0.319 403 C C 1.423 176.406 174.990 -0.012 0.000 1.198 403 C CA 0.598 59.608 59.018 -0.013 0.000 1.665 403 C CB 0.538 28.271 27.740 -0.013 0.000 2.258 403 C HN 2.563 nan 8.230 nan 0.000 0.493 404 G N 2.886 111.633 108.800 -0.088 0.000 2.622 404 G HA2 -0.327 3.633 3.960 0.000 0.000 0.307 404 G HA3 -0.327 3.633 3.960 0.000 0.000 0.307 404 G C 0.992 175.743 174.900 -0.249 0.000 1.226 404 G CA 0.997 46.009 45.100 -0.146 0.000 0.997 404 G HN 0.745 nan 8.290 nan 0.000 0.551 405 T N 0.966 115.451 114.554 -0.114 0.000 2.867 405 T HA 0.020 4.371 4.350 0.000 0.000 0.268 405 T C 2.742 177.525 174.700 0.138 0.000 1.057 405 T CA 2.049 64.144 62.100 -0.007 0.000 1.136 405 T CB -0.341 68.578 68.868 0.086 0.000 0.874 405 T HN 0.480 nan 8.240 nan 0.000 0.466 406 S N 0.454 116.213 115.700 0.098 0.000 2.399 406 S HA -0.085 4.386 4.470 0.000 0.000 0.231 406 S C 1.662 176.316 174.600 0.089 0.000 1.022 406 S CA 0.779 59.044 58.200 0.109 0.000 0.983 406 S CB -0.389 62.858 63.200 0.079 0.000 0.803 406 S HN 0.688 nan 8.310 nan 0.000 0.480 407 Y N 1.971 122.230 120.300 -0.068 0.000 2.242 407 Y HA -0.158 4.393 4.550 0.000 0.000 0.291 407 Y C 2.024 177.937 175.900 0.023 0.000 1.137 407 Y CA 1.653 59.709 58.100 -0.073 0.000 1.181 407 Y CB -0.668 37.714 38.460 -0.130 0.000 0.989 407 Y HN 0.420 nan 8.280 nan 0.000 0.527 408 H N -0.928 118.149 119.070 0.013 0.000 2.387 408 H HA -0.148 4.408 4.556 0.001 0.000 0.299 408 H C 2.525 177.894 175.328 0.068 0.000 1.090 408 H CA 1.307 57.340 56.048 -0.026 0.000 1.332 408 H CB -0.138 29.673 29.762 0.081 0.000 1.386 408 H HN 0.470 nan 8.280 nan 0.000 0.516 409 S N 0.159 116.015 115.700 0.261 0.000 2.399 409 S HA -0.188 4.282 4.470 0.000 0.000 0.231 409 S C 2.224 176.735 174.600 -0.149 0.000 1.022 409 S CA 1.286 59.460 58.200 -0.044 0.000 0.983 409 S CB -0.726 62.415 63.200 -0.099 0.000 0.803 409 S HN 0.452 nan 8.310 nan 0.000 0.480 410 C N 1.221 120.440 119.300 -0.135 0.000 2.466 410 C HA 0.259 4.719 4.460 0.000 0.000 0.278 410 C C 2.690 177.553 174.990 -0.212 0.000 1.288 410 C CA 0.242 59.152 59.018 -0.181 0.000 1.722 410 C CB -1.576 26.042 27.740 -0.202 0.000 2.017 410 C HN 0.578 nan 8.230 nan 0.000 0.488 411 L N 1.376 122.433 121.223 -0.277 0.000 2.079 411 L HA -0.177 4.163 4.340 0.000 0.000 0.210 411 L C 2.842 179.635 176.870 -0.128 0.000 1.081 411 L CA 1.659 56.373 54.840 -0.210 0.000 0.752 411 L CB -0.769 41.149 42.059 -0.236 0.000 0.896 411 L HN 0.345 nan 8.230 nan 0.000 0.433 412 A N -0.405 122.319 122.820 -0.159 0.000 2.070 412 A HA -0.154 4.166 4.320 0.000 0.000 0.220 412 A C 2.102 179.480 177.584 -0.344 0.000 1.159 412 A CA 1.997 53.889 52.037 -0.242 0.000 0.656 412 A CB -0.589 18.180 19.000 -0.385 0.000 0.800 412 A HN 0.543 nan 8.150 nan 0.000 0.453 413 T N -4.737 109.655 114.554 -0.270 0.000 3.043 413 T HA 0.205 4.555 4.350 0.000 0.000 0.272 413 T C 1.537 176.282 174.700 0.075 0.000 0.990 413 T CA 0.289 62.313 62.100 -0.127 0.000 0.897 413 T CB -0.052 68.756 68.868 -0.099 0.000 1.111 413 T HN 0.404 nan 8.240 nan 0.000 0.529 414 R N 1.563 122.067 120.500 0.007 0.000 2.096 414 R HA -0.123 4.217 4.340 0.000 0.000 0.240 414 R C 2.527 178.869 176.300 0.070 0.000 1.139 414 R CA 1.919 58.029 56.100 0.017 0.000 0.952 414 R CB -0.666 29.605 30.300 -0.049 0.000 0.854 414 R HN 0.410 nan 8.270 nan 0.000 0.436 415 S N 0.172 115.901 115.700 0.048 0.000 2.368 415 S HA -0.158 4.313 4.470 0.000 0.000 0.225 415 S C 1.904 176.561 174.600 0.095 0.000 1.030 415 S CA 1.333 59.553 58.200 0.032 0.000 0.999 415 S CB -0.252 62.904 63.200 -0.074 0.000 0.844 415 S HN 0.391 nan 8.310 nan 0.000 0.459 416 I N 0.514 121.170 120.570 0.143 0.000 2.439 416 I HA 0.079 4.250 4.170 0.000 0.000 0.251 416 I C 1.687 177.805 176.117 0.001 0.000 1.139 416 I CA 1.049 62.397 61.300 0.079 0.000 1.438 416 I CB -0.560 37.465 38.000 0.042 0.000 1.085 416 I HN 0.313 nan 8.210 nan 0.000 0.427 417 F N 1.277 121.190 119.950 -0.062 0.000 2.102 417 F HA -0.202 4.326 4.527 0.000 0.000 0.298 417 F C 2.466 178.218 175.800 -0.080 0.000 1.105 417 F CA 1.996 59.932 58.000 -0.107 0.000 1.239 417 F CB -0.394 38.516 39.000 -0.151 0.000 0.991 417 F HN 0.128 nan 8.300 nan 0.000 0.474 418 E N -0.376 119.914 120.200 0.151 0.000 2.077 418 E HA -0.268 4.082 4.350 0.000 0.000 0.193 418 E C 2.128 178.756 176.600 0.045 0.000 0.989 418 E CA 1.386 57.828 56.400 0.071 0.000 0.800 418 E CB -0.325 29.397 29.700 0.036 0.000 0.746 418 E HN 0.500 nan 8.360 nan 0.000 0.452 419 E N 0.971 121.196 120.200 0.042 0.000 2.031 419 E HA -0.200 4.151 4.350 0.000 0.000 0.193 419 E C 2.126 178.742 176.600 0.027 0.000 0.994 419 E CA 0.911 57.331 56.400 0.035 0.000 0.800 419 E CB 0.015 29.745 29.700 0.050 0.000 0.752 419 E HN 0.214 nan 8.360 nan 0.000 0.447 420 L N 0.173 121.400 121.223 0.007 0.000 2.156 420 L HA -0.070 4.270 4.340 0.000 0.000 0.208 420 L C 2.717 179.598 176.870 0.017 0.000 1.095 420 L CA 1.560 56.406 54.840 0.010 0.000 0.770 420 L CB -0.264 41.765 42.059 -0.050 0.000 0.914 420 L HN 0.344 nan 8.230 nan 0.000 0.439 421 T N -5.149 109.412 114.554 0.011 0.000 3.014 421 T HA 0.073 4.423 4.350 0.000 0.000 0.250 421 T C 0.773 175.489 174.700 0.026 0.000 1.060 421 T CA -0.036 62.076 62.100 0.021 0.000 1.040 421 T CB 0.167 69.056 68.868 0.035 0.000 0.971 421 T HN 0.328 nan 8.240 nan 0.000 0.497 422 E N 0.761 120.977 120.200 0.027 0.000 2.722 422 E HA -0.160 4.191 4.350 0.000 0.000 0.265 422 E C -0.558 176.054 176.600 0.019 0.000 1.081 422 E CA 0.355 56.767 56.400 0.021 0.000 0.781 422 E CB -1.864 27.845 29.700 0.015 0.000 1.372 422 E HN 0.666 nan 8.360 nan 0.000 0.423 423 I N 0.721 121.306 120.570 0.025 0.000 2.392 423 I HA 0.263 4.434 4.170 0.000 0.000 0.295 423 I C -2.060 174.061 176.117 0.008 0.000 0.985 423 I CA -2.435 58.876 61.300 0.017 0.000 1.221 423 I CB 1.030 39.041 38.000 0.018 0.000 1.366 423 I HN -0.256 nan 8.210 nan 0.000 0.467 424 P HA 0.065 nan 4.420 nan 0.000 0.265 424 P C -1.045 176.235 177.300 -0.033 0.000 1.193 424 P CA 0.022 63.117 63.100 -0.009 0.000 0.765 424 P CB 0.531 32.230 31.700 -0.002 0.000 0.823 425 V N 3.115 123.001 119.914 -0.047 0.000 2.483 425 V HA 0.422 4.542 4.120 0.000 0.000 0.297 425 V C 0.031 176.074 176.094 -0.085 0.000 1.027 425 V CA -0.411 61.828 62.300 -0.102 0.000 0.855 425 V CB 1.730 33.475 31.823 -0.130 0.000 0.995 425 V HN 0.653 nan 8.190 nan 0.000 0.424 426 S N 3.995 119.640 115.700 -0.091 0.000 2.607 426 S HA 0.873 5.343 4.470 0.000 0.000 0.303 426 S C -0.850 173.695 174.600 -0.091 0.000 1.086 426 S CA -0.830 57.334 58.200 -0.059 0.000 0.995 426 S CB 2.183 65.375 63.200 -0.013 0.000 1.084 426 S HN 0.387 nan 8.310 nan 0.000 0.507 427 V N 2.044 121.930 119.914 -0.048 0.000 2.448 427 V HA 0.544 4.665 4.120 0.000 0.000 0.295 427 V C -0.552 175.602 176.094 0.098 0.000 1.025 427 V CA -0.516 61.759 62.300 -0.042 0.000 0.859 427 V CB 1.430 33.192 31.823 -0.101 0.000 0.988 427 V HN 0.918 nan 8.190 nan 0.000 0.431 428 E N 3.145 123.390 120.200 0.075 0.000 2.238 428 E HA 0.453 4.803 4.350 0.000 0.000 0.267 428 E C -1.108 175.561 176.600 0.115 0.000 0.887 428 E CA -1.057 55.404 56.400 0.103 0.000 0.769 428 E CB 3.185 32.871 29.700 -0.022 0.000 1.187 428 E HN 0.458 nan 8.360 nan 0.000 0.416 429 L N 2.069 123.260 121.223 -0.054 0.000 2.331 429 L HA 0.207 4.547 4.340 0.000 0.000 0.278 429 L C 1.152 177.971 176.870 -0.085 0.000 1.106 429 L CA 0.421 55.092 54.840 -0.282 0.000 0.824 429 L CB 1.019 42.757 42.059 -0.536 0.000 1.142 429 L HN 0.757 nan 8.230 nan 0.000 0.443 430 A N 2.933 125.720 122.820 -0.055 0.000 1.908 430 A HA -0.197 4.123 4.320 0.000 0.000 0.218 430 A C 2.183 179.807 177.584 0.066 0.000 1.181 430 A CA 2.082 54.134 52.037 0.024 0.000 0.627 430 A CB -0.896 18.128 19.000 0.040 0.000 0.818 430 A HN 0.959 nan 8.150 nan 0.000 0.445 431 S N -0.196 115.501 115.700 -0.005 0.000 2.368 431 S HA -0.189 4.281 4.470 0.000 0.000 0.224 431 S C 1.672 176.260 174.600 -0.019 0.000 1.029 431 S CA 1.604 59.795 58.200 -0.015 0.000 0.988 431 S CB -0.540 62.634 63.200 -0.042 0.000 0.838 431 S HN 0.581 nan 8.310 nan 0.000 0.462 432 D N 0.549 120.934 120.400 -0.024 0.000 2.123 432 D HA -0.082 4.558 4.640 0.000 0.000 0.200 432 D C 1.669 177.973 176.300 0.007 0.000 0.976 432 D CA 0.924 54.910 54.000 -0.023 0.000 0.831 432 D CB -0.457 40.320 40.800 -0.039 0.000 0.974 432 D HN 0.357 nan 8.370 nan 0.000 0.469 433 F N 0.879 120.760 119.950 -0.116 0.000 2.087 433 F HA -0.194 4.333 4.527 0.000 0.000 0.299 433 F C 1.836 177.501 175.800 -0.226 0.000 1.100 433 F CA 1.519 59.434 58.000 -0.142 0.000 1.226 433 F CB -0.393 38.530 39.000 -0.129 0.000 0.983 433 F HN 0.024 nan 8.300 nan 0.000 0.479 434 L N -0.132 120.980 121.223 -0.185 0.000 2.027 434 L HA -0.224 4.116 4.340 0.000 0.000 0.206 434 L C 2.269 178.978 176.870 -0.268 0.000 1.074 434 L CA 1.494 56.127 54.840 -0.346 0.000 0.745 434 L CB -0.926 41.049 42.059 -0.140 0.000 0.898 434 L HN 0.062 nan 8.230 nan 0.000 0.433 435 D N 0.236 120.545 120.400 -0.152 0.000 2.116 435 D HA -0.193 4.447 4.640 0.000 0.000 0.193 435 D C 2.244 178.469 176.300 -0.126 0.000 0.998 435 D CA 1.326 55.259 54.000 -0.111 0.000 0.836 435 D CB -0.210 40.548 40.800 -0.071 0.000 0.951 435 D HN 0.271 nan 8.370 nan 0.000 0.449 436 R N 0.152 120.560 120.500 -0.153 0.000 2.280 436 R HA 0.121 4.462 4.340 0.000 0.000 0.207 436 R C 0.215 176.404 176.300 -0.184 0.000 1.043 436 R CA 0.041 56.057 56.100 -0.140 0.000 1.006 436 R CB 0.037 30.269 30.300 -0.113 0.000 0.885 436 R HN 0.168 nan 8.270 nan 0.000 0.467 437 R N 0.737 121.060 120.500 -0.295 0.000 3.322 437 R HA -0.137 4.203 4.340 0.000 0.000 0.253 437 R C -0.266 175.902 176.300 -0.221 0.000 0.987 437 R CA 0.552 56.492 56.100 -0.266 0.000 0.666 437 R CB -2.165 28.090 30.300 -0.074 0.000 1.072 437 R HN 0.037 nan 8.270 nan 0.000 0.447 438 S N 1.192 116.623 115.700 -0.449 0.000 2.515 438 S HA 0.180 4.651 4.470 0.000 0.000 0.285 438 S C -1.747 172.803 174.600 -0.084 0.000 1.265 438 S CA -1.202 56.844 58.200 -0.256 0.000 1.079 438 S CB 0.552 63.578 63.200 -0.291 0.000 0.877 438 S HN 0.077 nan 8.310 nan 0.000 0.493 439 P HA 0.206 nan 4.420 nan 0.000 0.267 439 P C -1.152 176.075 177.300 -0.121 0.000 1.205 439 P CA -0.227 62.831 63.100 -0.070 0.000 0.765 439 P CB 0.630 32.403 31.700 0.123 0.000 0.828 440 V N 4.469 124.104 119.914 -0.465 0.000 2.789 440 V HA 0.584 4.705 4.120 0.000 0.000 0.311 440 V C -0.460 175.194 176.094 -0.733 0.000 1.073 440 V CA -0.259 61.886 62.300 -0.260 0.000 0.921 440 V CB 1.523 33.437 31.823 0.152 0.000 1.009 440 V HN 0.387 nan 8.190 nan 0.000 0.426 441 F N 1.482 121.480 119.950 0.080 0.000 2.726 441 F HA 0.530 5.057 4.527 0.000 0.000 0.324 441 F C 1.137 176.968 175.800 0.053 0.000 1.140 441 F CA -0.947 57.081 58.000 0.047 0.000 0.964 441 F CB 1.408 40.430 39.000 0.038 0.000 1.399 441 F HN 0.460 nan 8.300 nan 0.000 0.491 442 R N 0.612 121.268 120.500 0.259 0.000 2.139 442 R HA -0.171 4.169 4.340 0.000 0.000 0.243 442 R C 0.604 176.982 176.300 0.129 0.000 1.145 442 R CA 2.437 58.627 56.100 0.150 0.000 0.976 442 R CB -0.547 29.823 30.300 0.116 0.000 0.866 442 R HN 0.729 nan 8.270 nan 0.000 0.449 443 D N -0.415 120.074 120.400 0.147 0.000 2.328 443 D HA 0.015 4.655 4.640 0.000 0.000 0.226 443 D C -0.675 175.690 176.300 0.108 0.000 1.066 443 D CA -0.046 54.016 54.000 0.104 0.000 0.861 443 D CB -0.087 40.756 40.800 0.072 0.000 0.912 443 D HN 0.110 nan 8.370 nan 0.000 0.521 444 D N 0.255 120.734 120.400 0.133 0.000 2.168 444 D HA 0.264 4.904 4.640 0.000 0.000 0.246 444 D C -0.334 176.020 176.300 0.090 0.000 1.050 444 D CA -0.147 53.921 54.000 0.114 0.000 0.857 444 D CB 1.696 42.583 40.800 0.145 0.000 1.169 444 D HN -0.168 nan 8.370 nan 0.000 0.453 445 T N 1.847 116.437 114.554 0.060 0.000 2.743 445 T HA 0.310 4.660 4.350 0.000 0.000 0.292 445 T C -0.230 174.472 174.700 0.004 0.000 0.972 445 T CA -0.325 61.810 62.100 0.057 0.000 0.967 445 T CB 0.279 69.188 68.868 0.067 0.000 0.926 445 T HN 0.333 nan 8.240 nan 0.000 0.459 446 C N 4.252 123.563 119.300 0.019 0.000 2.298 446 C HA 0.628 5.089 4.460 0.000 0.000 0.323 446 C C 0.277 175.150 174.990 -0.196 0.000 1.284 446 C CA -0.895 58.039 59.018 -0.141 0.000 1.577 446 C CB 0.066 27.790 27.740 -0.027 0.000 2.249 446 C HN 0.646 nan 8.230 nan 0.000 0.497 447 V N 4.363 124.046 119.914 -0.385 0.000 2.357 447 V HA 0.447 4.567 4.120 0.000 0.000 0.284 447 V C -0.591 175.240 176.094 -0.437 0.000 1.018 447 V CA -0.224 61.949 62.300 -0.212 0.000 0.841 447 V CB 0.793 32.573 31.823 -0.071 0.000 0.991 447 V HN 0.687 nan 8.190 nan 0.000 0.437 448 F N 3.828 123.735 119.950 -0.071 0.000 2.411 448 F HA 0.587 5.114 4.527 0.000 0.000 0.352 448 F C 0.120 175.887 175.800 -0.054 0.000 1.123 448 F CA -0.751 57.204 58.000 -0.074 0.000 1.044 448 F CB 1.847 40.801 39.000 -0.076 0.000 1.135 448 F HN 0.178 nan 8.300 nan 0.000 0.461 449 V N 2.747 122.707 119.914 0.077 0.000 2.370 449 V HA 0.647 4.767 4.120 0.000 0.000 0.283 449 V C -0.379 175.761 176.094 0.076 0.000 1.023 449 V CA -0.434 61.901 62.300 0.059 0.000 0.857 449 V CB 1.482 33.319 31.823 0.024 0.000 0.985 449 V HN 0.753 nan 8.190 nan 0.000 0.443 450 S N 2.930 118.671 115.700 0.068 0.000 2.592 450 S HA 0.281 4.751 4.470 0.000 0.000 0.275 450 S C 0.254 174.886 174.600 0.052 0.000 1.169 450 S CA -0.428 57.809 58.200 0.061 0.000 0.958 450 S CB 2.047 65.281 63.200 0.057 0.000 1.095 450 S HN 0.713 nan 8.310 nan 0.000 0.471 451 Q N 2.841 122.671 119.800 0.050 0.000 1.990 451 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 451 Q C 1.946 177.965 176.000 0.032 0.000 0.980 451 Q CA 2.761 58.591 55.803 0.045 0.000 0.832 451 Q CB -0.706 28.059 28.738 0.046 0.000 0.897 451 Q HN 0.859 nan 8.270 nan 0.000 0.427 452 S N -1.302 114.412 115.700 0.023 0.000 2.436 452 S HA 0.065 4.535 4.470 0.000 0.000 0.228 452 S C 1.523 176.128 174.600 0.008 0.000 1.014 452 S CA 1.180 59.385 58.200 0.009 0.000 0.950 452 S CB -0.304 62.898 63.200 0.003 0.000 0.784 452 S HN 0.671 nan 8.310 nan 0.000 0.504 453 G N 1.025 109.834 108.800 0.015 0.000 2.166 453 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 453 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 453 G C 0.462 175.354 174.900 -0.013 0.000 0.986 453 G CA 0.595 45.698 45.100 0.005 0.000 0.683 453 G HN 0.564 nan 8.290 nan 0.000 0.527 454 E N -0.314 119.880 120.200 -0.009 0.000 2.676 454 E HA 0.095 4.445 4.350 0.000 0.000 0.225 454 E C 0.569 177.161 176.600 -0.013 0.000 0.944 454 E CA 0.204 56.594 56.400 -0.016 0.000 1.156 454 E CB 0.415 30.105 29.700 -0.016 0.000 1.117 454 E HN 0.375 nan 8.360 nan 0.000 0.523 455 T N 1.658 116.209 114.554 -0.005 0.000 2.867 455 T HA 0.150 4.500 4.350 0.000 0.000 0.297 455 T C 1.455 176.152 174.700 -0.004 0.000 0.989 455 T CA 0.539 62.639 62.100 -0.001 0.000 1.159 455 T CB 1.394 70.267 68.868 0.009 0.000 0.928 455 T HN 0.136 nan 8.240 nan 0.000 0.538 456 A N 3.705 126.522 122.820 -0.006 0.000 1.883 456 A HA -0.146 4.174 4.320 0.000 0.000 0.217 456 A C 2.094 179.679 177.584 0.001 0.000 1.186 456 A CA 1.528 53.561 52.037 -0.006 0.000 0.624 456 A CB -0.411 18.585 19.000 -0.007 0.000 0.822 456 A HN 0.793 nan 8.150 nan 0.000 0.444 457 D N -0.294 120.110 120.400 0.007 0.000 2.178 457 D HA -0.053 4.587 4.640 0.000 0.000 0.202 457 D C 2.238 178.566 176.300 0.047 0.000 0.974 457 D CA 1.404 55.417 54.000 0.021 0.000 0.841 457 D CB -0.240 40.566 40.800 0.011 0.000 0.953 457 D HN 0.402 nan 8.370 nan 0.000 0.478 458 S N 0.468 116.195 115.700 0.045 0.000 2.383 458 S HA -0.061 4.409 4.470 0.000 0.000 0.227 458 S C 2.020 176.619 174.600 -0.003 0.000 1.026 458 S CA 0.345 58.594 58.200 0.081 0.000 0.981 458 S CB 0.147 63.398 63.200 0.085 0.000 0.818 458 S HN 0.215 nan 8.310 nan 0.000 0.472 459 I N 1.783 122.331 120.570 -0.037 0.000 2.252 459 I HA -0.083 4.087 4.170 0.000 0.000 0.245 459 I C 2.114 178.200 176.117 -0.051 0.000 1.102 459 I CA 1.127 62.375 61.300 -0.086 0.000 1.385 459 I CB -1.423 36.539 38.000 -0.064 0.000 1.064 459 I HN 0.276 nan 8.210 nan 0.000 0.414 460 L N 0.760 121.986 121.223 0.005 0.000 2.046 460 L HA -0.170 4.170 4.340 0.000 0.000 0.208 460 L C 2.821 179.759 176.870 0.113 0.000 1.077 460 L CA 1.357 56.224 54.840 0.045 0.000 0.747 460 L CB -0.732 41.353 42.059 0.043 0.000 0.896 460 L HN 0.179 nan 8.230 nan 0.000 0.432 461 A N -0.003 122.905 122.820 0.147 0.000 1.898 461 A HA -0.205 4.115 4.320 0.000 0.000 0.216 461 A C 2.207 179.984 177.584 0.321 0.000 1.181 461 A CA 1.493 53.724 52.037 0.323 0.000 0.620 461 A CB -0.645 18.561 19.000 0.342 0.000 0.819 461 A HN 0.311 nan 8.150 nan 0.000 0.442 462 L N -0.346 120.839 121.223 -0.065 0.000 2.012 462 L HA -0.213 4.127 4.340 0.000 0.000 0.210 462 L C 2.398 179.200 176.870 -0.112 0.000 1.073 462 L CA 2.263 56.811 54.840 -0.486 0.000 0.748 462 L CB -0.737 40.811 42.059 -0.851 0.000 0.891 462 L HN 0.377 nan 8.230 nan 0.000 0.431 463 Q N -1.358 118.422 119.800 -0.033 0.000 2.084 463 Q HA -0.266 4.075 4.340 0.000 0.000 0.202 463 Q C 2.221 178.282 176.000 0.101 0.000 0.978 463 Q CA 2.120 57.931 55.803 0.014 0.000 0.844 463 Q CB -0.811 27.935 28.738 0.013 0.000 0.898 463 Q HN 0.679 nan 8.270 nan 0.000 0.426 464 Y N 0.706 121.038 120.300 0.052 0.000 2.081 464 Y HA -0.320 4.230 4.550 0.000 0.000 0.280 464 Y C 2.499 178.466 175.900 0.110 0.000 1.163 464 Y CA 1.808 59.959 58.100 0.084 0.000 1.135 464 Y CB -0.452 38.095 38.460 0.145 0.000 0.970 464 Y HN 0.132 nan 8.280 nan 0.000 0.498 465 C N -0.015 119.524 119.300 0.399 0.000 2.446 465 C HA -0.130 4.331 4.460 0.000 0.000 0.277 465 C C 2.804 177.878 174.990 0.140 0.000 1.275 465 C CA 0.946 60.144 59.018 0.300 0.000 1.727 465 C CB -1.448 26.569 27.740 0.461 0.000 2.010 465 C HN 0.610 nan 8.230 nan 0.000 0.486 466 L N 1.342 122.624 121.223 0.099 0.000 1.989 466 L HA -0.205 4.135 4.340 0.000 0.000 0.211 466 L C 2.846 179.737 176.870 0.034 0.000 1.071 466 L CA 2.258 57.135 54.840 0.063 0.000 0.749 466 L CB -0.894 41.153 42.059 -0.020 0.000 0.890 466 L HN 0.539 nan 8.230 nan 0.000 0.431 467 E N 0.226 120.419 120.200 -0.012 0.000 2.333 467 E HA -0.232 4.118 4.350 0.000 0.000 0.198 467 E C 1.875 178.429 176.600 -0.077 0.000 1.007 467 E CA 0.886 57.259 56.400 -0.044 0.000 0.845 467 E CB -0.123 29.537 29.700 -0.067 0.000 0.766 467 E HN 0.452 nan 8.360 nan 0.000 0.507 468 R N -0.330 120.108 120.500 -0.104 0.000 2.334 468 R HA 0.147 4.487 4.340 0.000 0.000 0.216 468 R C 0.953 177.237 176.300 -0.026 0.000 0.905 468 R CA 0.490 56.509 56.100 -0.135 0.000 1.064 468 R CB 0.681 30.804 30.300 -0.295 0.000 1.046 468 R HN 0.383 nan 8.270 nan 0.000 0.508 469 G N 0.201 109.021 108.800 0.034 0.000 2.157 469 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 469 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 469 G C 0.236 175.196 174.900 0.100 0.000 0.979 469 G CA -0.016 45.130 45.100 0.077 0.000 0.650 469 G HN 0.484 nan 8.290 nan 0.000 0.529 470 A N -0.264 122.625 122.820 0.116 0.000 2.386 470 A HA 0.683 5.003 4.320 0.000 0.000 0.248 470 A C 0.500 178.168 177.584 0.140 0.000 1.082 470 A CA 0.234 52.351 52.037 0.134 0.000 0.789 470 A CB 0.655 19.750 19.000 0.158 0.000 1.025 470 A HN 1.543 nan 8.150 nan 0.000 0.490 471 L N 2.070 123.338 121.223 0.076 0.000 2.380 471 L HA 0.523 4.864 4.340 0.000 0.000 0.273 471 L C 0.659 177.623 176.870 0.158 0.000 1.138 471 L CA 0.856 55.686 54.840 -0.016 0.000 0.832 471 L CB 0.884 42.942 42.059 -0.001 0.000 1.124 471 L HN 0.831 nan 8.230 nan 0.000 0.454 472 T N 2.439 117.204 114.554 0.350 0.000 2.863 472 T HA 0.801 5.151 4.350 0.000 0.000 0.285 472 T C -0.759 174.026 174.700 0.143 0.000 1.009 472 T CA -0.762 61.533 62.100 0.324 0.000 0.989 472 T CB 1.547 70.595 68.868 0.299 0.000 1.004 472 T HN 0.404 nan 8.240 nan 0.000 0.455 473 V N 1.654 121.647 119.914 0.133 0.000 2.686 473 V HA 0.798 4.919 4.120 0.000 0.000 0.306 473 V C 0.568 176.671 176.094 0.015 0.000 1.065 473 V CA -0.796 61.480 62.300 -0.040 0.000 0.894 473 V CB 1.929 33.715 31.823 -0.061 0.000 1.004 473 V HN 1.303 nan 8.190 nan 0.000 0.424 474 G N 4.273 113.011 108.800 -0.103 0.000 2.388 474 G HA2 0.708 4.668 3.960 0.000 0.000 0.330 474 G HA3 0.708 4.668 3.960 0.000 0.000 0.330 474 G C -0.857 173.970 174.900 -0.121 0.000 1.142 474 G CA -0.454 44.614 45.100 -0.054 0.000 0.908 474 G HN 0.472 nan 8.290 nan 0.000 0.473 475 I N 3.030 123.574 120.570 -0.044 0.000 2.464 475 I HA 0.299 4.469 4.170 0.000 0.000 0.277 475 I C -0.508 175.610 176.117 0.001 0.000 1.040 475 I CA -0.540 60.731 61.300 -0.049 0.000 1.153 475 I CB 0.825 38.825 38.000 -0.001 0.000 1.274 475 I HN 0.028 nan 8.210 nan 0.000 0.469 476 V N 5.589 125.505 119.914 0.004 0.000 2.876 476 V HA 0.391 4.511 4.120 0.000 0.000 0.312 476 V C 0.691 176.862 176.094 0.127 0.000 1.085 476 V CA -0.577 61.764 62.300 0.069 0.000 0.945 476 V CB 2.511 34.384 31.823 0.084 0.000 1.017 476 V HN 0.602 nan 8.190 nan 0.000 0.428 477 N N 1.363 120.119 118.700 0.092 0.000 2.349 477 N HA -0.027 4.713 4.740 0.000 0.000 0.180 477 N C 1.145 176.677 175.510 0.036 0.000 1.024 477 N CA 1.057 54.149 53.050 0.070 0.000 0.869 477 N CB 0.243 38.757 38.487 0.044 0.000 1.022 477 N HN 0.631 nan 8.380 nan 0.000 0.433 478 S N 1.160 116.873 115.700 0.022 0.000 2.429 478 S HA 0.183 4.653 4.470 0.000 0.000 0.292 478 S C -0.245 174.312 174.600 -0.072 0.000 1.183 478 S CA -0.579 57.605 58.200 -0.027 0.000 1.088 478 S CB -0.459 62.731 63.200 -0.017 0.000 1.018 478 S HN 0.084 nan 8.310 nan 0.000 0.511 479 V N 5.653 125.431 119.914 -0.228 0.000 2.599 479 V HA 0.342 4.463 4.120 0.000 0.000 0.300 479 V C 1.716 177.681 176.094 -0.215 0.000 1.034 479 V CA 1.048 63.038 62.300 -0.517 0.000 1.115 479 V CB 0.173 31.653 31.823 -0.571 0.000 0.934 479 V HN 1.272 nan 8.190 nan 0.000 0.485 480 G N 3.785 112.530 108.800 -0.091 0.000 2.162 480 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 480 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 480 G C 0.408 175.301 174.900 -0.012 0.000 0.976 480 G CA 0.384 45.472 45.100 -0.020 0.000 0.655 480 G HN 1.217 nan 8.290 nan 0.000 0.533 481 S N -0.408 115.290 115.700 -0.003 0.000 2.617 481 S HA 0.603 5.074 4.470 0.000 0.000 0.259 481 S C 1.646 176.237 174.600 -0.015 0.000 1.301 481 S CA 0.665 58.859 58.200 -0.010 0.000 0.984 481 S CB 1.341 64.539 63.200 -0.004 0.000 0.954 481 S HN 0.622 nan 8.310 nan 0.000 0.572 482 S N 0.711 116.393 115.700 -0.030 0.000 2.365 482 S HA -0.128 4.342 4.470 0.000 0.000 0.225 482 S C 2.037 176.593 174.600 -0.074 0.000 1.039 482 S CA 1.584 59.754 58.200 -0.050 0.000 1.033 482 S CB -0.517 62.651 63.200 -0.053 0.000 0.887 482 S HN 0.615 nan 8.310 nan 0.000 0.447 483 M N 1.052 120.609 119.600 -0.070 0.000 2.175 483 M HA 0.010 4.491 4.480 0.000 0.000 0.264 483 M C 2.498 178.742 176.300 -0.093 0.000 1.063 483 M CA 1.071 56.306 55.300 -0.108 0.000 1.119 483 M CB -1.625 30.932 32.600 -0.071 0.000 1.377 483 M HN 0.398 nan 8.290 nan 0.000 0.415 484 S N 0.392 116.075 115.700 -0.027 0.000 2.368 484 S HA -0.091 4.380 4.470 0.000 0.000 0.224 484 S C 2.060 176.638 174.600 -0.037 0.000 1.029 484 S CA 0.972 59.174 58.200 0.004 0.000 0.988 484 S CB 0.031 63.364 63.200 0.222 0.000 0.838 484 S HN 0.447 nan 8.310 nan 0.000 0.462 485 R N 0.318 120.799 120.500 -0.032 0.000 2.081 485 R HA -0.009 4.332 4.340 0.000 0.000 0.235 485 R C 2.686 178.925 176.300 -0.102 0.000 1.131 485 R CA 1.749 57.820 56.100 -0.049 0.000 0.960 485 R CB -0.321 29.954 30.300 -0.040 0.000 0.856 485 R HN 0.562 nan 8.270 nan 0.000 0.436 486 Q N 0.117 119.836 119.800 -0.136 0.000 2.331 486 Q HA -0.005 4.335 4.340 0.000 0.000 0.203 486 Q C 0.383 176.221 176.000 -0.271 0.000 0.944 486 Q CA 0.839 56.530 55.803 -0.188 0.000 0.892 486 Q CB 0.383 29.009 28.738 -0.187 0.000 0.983 486 Q HN 0.355 nan 8.270 nan 0.000 0.482 487 T N -1.938 112.464 114.554 -0.254 0.000 2.898 487 T HA 0.034 4.384 4.350 0.000 0.000 0.301 487 T C 0.388 174.898 174.700 -0.317 0.000 1.049 487 T CA -0.301 61.637 62.100 -0.269 0.000 1.095 487 T CB 0.796 69.556 68.868 -0.180 0.000 0.976 487 T HN 0.166 nan 8.240 nan 0.000 0.539 488 H N 0.214 119.134 119.070 -0.250 0.000 2.357 488 H HA 0.154 4.711 4.556 0.000 0.000 0.301 488 H C 1.349 176.300 175.328 -0.630 0.000 1.082 488 H CA 1.701 57.525 56.048 -0.372 0.000 1.342 488 H CB -0.046 29.427 29.762 -0.481 0.000 1.389 488 H HN 0.952 nan 8.280 nan 0.000 0.511 489 C N -2.644 116.292 119.300 -0.607 0.000 3.336 489 C HA 0.922 5.382 4.460 0.000 0.000 0.339 489 C C 0.355 175.068 174.990 -0.461 0.000 1.468 489 C CA -0.104 58.508 59.018 -0.677 0.000 1.287 489 C CB 1.644 28.571 27.740 -1.354 0.000 1.682 489 C HN 0.605 nan 8.230 nan 0.000 0.451 490 G N -0.744 107.802 108.800 -0.423 0.000 2.321 490 G HA2 0.567 4.527 3.960 0.000 0.000 0.296 490 G HA3 0.567 4.527 3.960 0.000 0.000 0.296 490 G C -2.221 172.449 174.900 -0.384 0.000 1.287 490 G CA 0.104 44.964 45.100 -0.401 0.000 0.846 490 G HN 1.615 nan 8.290 nan 0.000 0.508 491 V N 0.805 120.502 119.914 -0.361 0.000 2.483 491 V HA 0.442 4.563 4.120 0.000 0.000 0.297 491 V C -0.598 175.353 176.094 -0.237 0.000 1.027 491 V CA -0.775 61.366 62.300 -0.266 0.000 0.855 491 V CB 1.244 32.948 31.823 -0.198 0.000 0.995 491 V HN 0.737 nan 8.190 nan 0.000 0.424 492 H N 4.430 123.464 119.070 -0.060 0.000 2.742 492 H HA 0.274 4.830 4.556 0.000 0.000 0.302 492 H C 1.408 176.719 175.328 -0.028 0.000 1.069 492 H CA -0.201 55.824 56.048 -0.038 0.000 1.446 492 H CB 1.187 30.931 29.762 -0.030 0.000 1.462 492 H HN 0.774 nan 8.280 nan 0.000 0.499 493 I N -0.596 120.033 120.570 0.100 0.000 2.928 493 I HA -0.084 4.086 4.170 0.000 0.000 0.266 493 I C -0.059 176.088 176.117 0.050 0.000 1.234 493 I CA 0.063 61.395 61.300 0.053 0.000 1.483 493 I CB 0.003 38.029 38.000 0.044 0.000 1.097 493 I HN 0.549 nan 8.210 nan 0.000 0.455 494 N N 1.223 119.958 118.700 0.059 0.000 2.740 494 N HA -0.214 4.527 4.740 0.000 0.000 0.248 494 N C 0.817 176.352 175.510 0.043 0.000 1.062 494 N CA 0.954 54.030 53.050 0.043 0.000 0.704 494 N CB -1.290 37.221 38.487 0.040 0.000 0.968 494 N HN 0.742 nan 8.380 nan 0.000 0.547 495 A N -0.364 122.480 122.820 0.041 0.000 2.169 495 A HA 0.492 4.812 4.320 0.000 0.000 0.212 495 A C 1.428 179.035 177.584 0.039 0.000 1.153 495 A CA 1.432 53.495 52.037 0.042 0.000 0.756 495 A CB -0.081 18.943 19.000 0.041 0.000 0.813 495 A HN 1.438 nan 8.150 nan 0.000 0.471 496 G N -0.643 108.175 108.800 0.030 0.000 2.781 496 G HA2 -0.064 3.896 3.960 0.000 0.000 0.683 496 G HA3 -0.064 3.896 3.960 0.000 0.000 0.683 496 G C -2.880 172.030 174.900 0.016 0.000 1.390 496 G CA -0.475 44.639 45.100 0.023 0.000 0.850 496 G HN 0.314 nan 8.290 nan 0.000 0.557 497 P HA 0.229 nan 4.420 nan 0.000 0.266 497 P C -0.372 176.925 177.300 -0.004 0.000 1.195 497 P CA 0.441 63.537 63.100 -0.007 0.000 0.768 497 P CB 0.891 32.581 31.700 -0.017 0.000 0.838 498 E N 1.935 122.125 120.200 -0.017 0.000 2.114 498 E HA 0.243 4.593 4.350 0.000 0.000 0.266 498 E C 0.285 176.847 176.600 -0.062 0.000 0.896 498 E CA -0.458 55.933 56.400 -0.015 0.000 0.750 498 E CB 0.526 30.228 29.700 0.004 0.000 1.121 498 E HN 0.270 nan 8.360 nan 0.000 0.413 499 I N 2.726 123.232 120.570 -0.106 0.000 3.265 499 I HA 0.147 4.317 4.170 0.000 0.000 0.282 499 I C 1.375 177.396 176.117 -0.159 0.000 1.207 499 I CA 0.111 61.260 61.300 -0.252 0.000 1.449 499 I CB 0.119 37.713 38.000 -0.677 0.000 1.121 499 I HN 0.469 nan 8.210 nan 0.000 0.442 500 G N 0.860 109.643 108.800 -0.028 0.000 2.559 500 G HA2 0.215 4.176 3.960 0.000 0.000 0.235 500 G HA3 0.215 4.176 3.960 0.000 0.000 0.235 500 G C 1.269 176.170 174.900 0.001 0.000 1.266 500 G CA 0.350 45.467 45.100 0.028 0.000 0.847 500 G HN 0.208 nan 8.290 nan 0.000 0.583 501 V N -0.380 119.541 119.914 0.012 0.000 2.667 501 V HA 0.387 4.507 4.120 0.000 0.000 0.252 501 V C 1.352 177.457 176.094 0.019 0.000 1.065 501 V CA 1.459 63.766 62.300 0.012 0.000 1.083 501 V CB -1.006 30.831 31.823 0.023 0.000 0.692 501 V HN 0.996 nan 8.190 nan 0.000 0.468 502 A N 0.365 123.199 122.820 0.023 0.000 2.325 502 A HA 0.714 5.034 4.320 0.000 0.000 0.333 502 A C 0.124 177.726 177.584 0.030 0.000 1.155 502 A CA 0.114 52.168 52.037 0.028 0.000 0.814 502 A CB 1.392 20.410 19.000 0.030 0.000 1.206 502 A HN 0.481 nan 8.150 nan 0.000 0.482 503 S N 0.414 116.138 115.700 0.041 0.000 2.499 503 S HA 0.443 4.913 4.470 0.000 0.000 0.275 503 S C 1.008 175.650 174.600 0.069 0.000 1.257 503 S CA 0.358 58.596 58.200 0.063 0.000 1.050 503 S CB 0.107 63.364 63.200 0.094 0.000 0.937 503 S HN 1.173 nan 8.310 nan 0.000 0.490 504 T N 2.838 117.434 114.554 0.070 0.000 3.429 504 T HA 0.198 4.549 4.350 0.000 0.000 0.212 504 T C 1.567 176.328 174.700 0.101 0.000 0.980 504 T CA 0.136 62.275 62.100 0.065 0.000 1.201 504 T CB -0.667 68.207 68.868 0.009 0.000 1.289 504 T HN 0.631 nan 8.240 nan 0.000 0.346 505 K N 2.109 122.545 120.400 0.060 0.000 2.211 505 K HA 0.302 4.622 4.320 0.000 0.000 0.203 505 K C 2.407 179.053 176.600 0.077 0.000 1.050 505 K CA 1.142 57.463 56.287 0.056 0.000 0.945 505 K CB -0.521 31.998 32.500 0.031 0.000 0.732 505 K HN 0.387 nan 8.250 nan 0.000 0.451 506 A N 0.946 123.821 122.820 0.092 0.000 1.969 506 A HA -0.145 4.175 4.320 0.000 0.000 0.218 506 A C 2.038 179.702 177.584 0.133 0.000 1.169 506 A CA 1.038 53.132 52.037 0.094 0.000 0.635 506 A CB -0.782 18.270 19.000 0.087 0.000 0.810 506 A HN 0.529 nan 8.150 nan 0.000 0.445 507 Y N 1.948 122.283 120.300 0.059 0.000 2.114 507 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 507 Y C 2.873 178.840 175.900 0.111 0.000 1.143 507 Y CA 2.689 60.843 58.100 0.091 0.000 1.135 507 Y CB -0.661 37.855 38.460 0.094 0.000 0.980 507 Y HN 0.429 nan 8.280 nan 0.000 0.499 508 T N -3.253 111.339 114.554 0.064 0.000 2.904 508 T HA -0.111 4.239 4.350 0.000 0.000 0.267 508 T C 2.075 176.727 174.700 -0.081 0.000 1.059 508 T CA 1.355 63.398 62.100 -0.094 0.000 1.137 508 T CB -0.700 68.146 68.868 -0.037 0.000 0.879 508 T HN 0.256 nan 8.240 nan 0.000 0.467 509 S N 1.397 117.091 115.700 -0.011 0.000 2.387 509 S HA -0.050 4.420 4.470 0.000 0.000 0.226 509 S C 2.277 176.887 174.600 0.016 0.000 1.026 509 S CA 0.805 59.009 58.200 0.007 0.000 0.972 509 S CB -0.315 62.902 63.200 0.029 0.000 0.814 509 S HN 0.588 nan 8.310 nan 0.000 0.477 510 Q N -0.435 119.373 119.800 0.012 0.000 2.050 510 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 510 Q C 1.946 177.972 176.000 0.042 0.000 0.980 510 Q CA 1.647 57.462 55.803 0.021 0.000 0.840 510 Q CB -0.347 28.396 28.738 0.009 0.000 0.898 510 Q HN 0.583 nan 8.270 nan 0.000 0.424 511 Y N 1.325 121.497 120.300 -0.213 0.000 2.081 511 Y HA -0.267 4.284 4.550 0.000 0.000 0.280 511 Y C 1.848 177.686 175.900 -0.102 0.000 1.163 511 Y CA 1.412 59.382 58.100 -0.215 0.000 1.135 511 Y CB -0.502 37.702 38.460 -0.426 0.000 0.970 511 Y HN 0.061 nan 8.280 nan 0.000 0.498 512 I N -0.046 120.607 120.570 0.139 0.000 2.179 512 I HA -0.342 3.828 4.170 0.000 0.000 0.242 512 I C 2.682 178.841 176.117 0.071 0.000 1.088 512 I CA 1.366 62.708 61.300 0.070 0.000 1.357 512 I CB -0.792 37.205 38.000 -0.005 0.000 1.051 512 I HN 0.277 nan 8.210 nan 0.000 0.409 513 A N 0.741 123.600 122.820 0.065 0.000 1.908 513 A HA -0.171 4.149 4.320 0.000 0.000 0.218 513 A C 2.294 179.959 177.584 0.135 0.000 1.181 513 A CA 1.466 53.543 52.037 0.067 0.000 0.627 513 A CB -0.850 18.177 19.000 0.044 0.000 0.818 513 A HN 0.392 nan 8.150 nan 0.000 0.445 514 L N -0.702 120.626 121.223 0.175 0.000 2.093 514 L HA -0.149 4.191 4.340 0.000 0.000 0.208 514 L C 2.515 179.469 176.870 0.139 0.000 1.085 514 L CA 0.927 55.953 54.840 0.310 0.000 0.755 514 L CB -0.484 41.741 42.059 0.276 0.000 0.904 514 L HN 0.245 nan 8.230 nan 0.000 0.435 515 V N -0.339 119.605 119.914 0.050 0.000 2.343 515 V HA -0.325 3.795 4.120 0.000 0.000 0.247 515 V C 2.482 178.502 176.094 -0.123 0.000 1.051 515 V CA 1.876 64.128 62.300 -0.079 0.000 1.036 515 V CB -0.381 31.450 31.823 0.013 0.000 0.654 515 V HN 0.400 nan 8.190 nan 0.000 0.451 516 M N -1.407 118.178 119.600 -0.025 0.000 2.117 516 M HA -0.160 4.320 4.480 0.000 0.000 0.262 516 M C 2.213 178.535 176.300 0.037 0.000 1.065 516 M CA 1.875 57.161 55.300 -0.024 0.000 1.114 516 M CB -0.513 32.084 32.600 -0.004 0.000 1.361 516 M HN 0.419 nan 8.290 nan 0.000 0.408 517 F N 1.619 121.512 119.950 -0.095 0.000 2.069 517 F HA -0.172 4.356 4.527 0.000 0.000 0.298 517 F C 2.458 178.122 175.800 -0.226 0.000 1.113 517 F CA 1.453 59.426 58.000 -0.045 0.000 1.214 517 F CB -1.018 38.076 39.000 0.157 0.000 0.978 517 F HN 0.081 nan 8.300 nan 0.000 0.474 518 A N 0.674 123.059 122.820 -0.725 0.000 1.908 518 A HA -0.187 4.134 4.320 0.000 0.000 0.218 518 A C 2.451 179.761 177.584 -0.458 0.000 1.181 518 A CA 1.945 53.336 52.037 -1.076 0.000 0.627 518 A CB -1.245 16.911 19.000 -1.407 0.000 0.818 518 A HN 0.492 nan 8.150 nan 0.000 0.445 519 L N -0.632 120.382 121.223 -0.350 0.000 2.056 519 L HA -0.153 4.187 4.340 0.000 0.000 0.207 519 L C 2.858 179.723 176.870 -0.008 0.000 1.078 519 L CA 1.439 56.073 54.840 -0.343 0.000 0.749 519 L CB -0.422 41.410 42.059 -0.378 0.000 0.901 519 L HN 0.326 nan 8.230 nan 0.000 0.433 520 S N 0.025 115.738 115.700 0.022 0.000 2.368 520 S HA -0.109 4.361 4.470 0.000 0.000 0.225 520 S C 1.961 176.635 174.600 0.123 0.000 1.030 520 S CA 1.088 59.356 58.200 0.113 0.000 0.999 520 S CB -0.272 63.029 63.200 0.169 0.000 0.844 520 S HN 0.292 nan 8.310 nan 0.000 0.459 521 L N 1.631 122.903 121.223 0.081 0.000 2.191 521 L HA -0.068 4.273 4.340 0.000 0.000 0.212 521 L C 1.787 178.690 176.870 0.054 0.000 1.103 521 L CA 1.168 56.042 54.840 0.056 0.000 0.769 521 L CB -0.426 41.606 42.059 -0.045 0.000 0.908 521 L HN 0.367 nan 8.230 nan 0.000 0.438 522 S N -1.680 114.073 115.700 0.088 0.000 2.601 522 S HA 0.045 4.516 4.470 0.000 0.000 0.244 522 S C 1.057 175.685 174.600 0.047 0.000 1.001 522 S CA -0.253 58.013 58.200 0.111 0.000 0.984 522 S CB -0.397 62.920 63.200 0.196 0.000 0.842 522 S HN 0.445 nan 8.310 nan 0.000 0.474 523 N N 1.424 120.169 118.700 0.076 0.000 2.521 523 N HA -0.024 4.716 4.740 0.000 0.000 0.188 523 N C 0.387 175.841 175.510 -0.093 0.000 1.146 523 N CA 0.644 53.686 53.050 -0.013 0.000 0.893 523 N CB -0.341 38.196 38.487 0.085 0.000 0.975 523 N HN 0.421 nan 8.380 nan 0.000 0.451 524 D N -0.801 119.558 120.400 -0.068 0.000 2.395 524 D HA 0.089 4.729 4.640 0.000 0.000 0.213 524 D C -0.756 175.500 176.300 -0.075 0.000 1.110 524 D CA -0.177 53.789 54.000 -0.057 0.000 0.835 524 D CB 0.218 41.006 40.800 -0.021 0.000 0.965 524 D HN 0.148 nan 8.370 nan 0.000 0.505 525 S N 0.000 115.629 115.700 -0.119 0.000 2.438 525 S HA 0.302 4.772 4.470 0.000 0.000 0.293 525 S C 1.369 175.899 174.600 -0.116 0.000 1.141 525 S CA -0.670 57.471 58.200 -0.099 0.000 1.080 525 S CB 0.431 63.580 63.200 -0.085 0.000 0.978 525 S HN 0.163 nan 8.310 nan 0.000 0.479 526 I N 4.272 124.798 120.570 -0.073 0.000 2.202 526 I HA -0.129 4.042 4.170 0.000 0.000 0.242 526 I C 2.613 178.696 176.117 -0.056 0.000 1.091 526 I CA 1.371 62.634 61.300 -0.063 0.000 1.368 526 I CB -0.405 37.571 38.000 -0.039 0.000 1.058 526 I HN 0.824 nan 8.210 nan 0.000 0.410 527 S N 0.681 116.357 115.700 -0.041 0.000 2.500 527 S HA -0.090 4.381 4.470 0.000 0.000 0.239 527 S C 1.891 176.477 174.600 -0.023 0.000 0.989 527 S CA 0.661 58.846 58.200 -0.024 0.000 0.951 527 S CB -0.206 62.986 63.200 -0.014 0.000 0.759 527 S HN 0.308 nan 8.310 nan 0.000 0.523 528 R N 0.866 121.334 120.500 -0.054 0.000 2.300 528 R HA 0.338 4.678 4.340 0.000 0.000 0.199 528 R C 1.765 178.034 176.300 -0.052 0.000 0.920 528 R CA 0.046 56.125 56.100 -0.035 0.000 1.046 528 R CB -0.403 29.852 30.300 -0.074 0.000 0.984 528 R HN 0.336 nan 8.270 nan 0.000 0.493 529 K N 0.292 120.635 120.400 -0.094 0.000 2.063 529 K HA -0.042 4.278 4.320 0.000 0.000 0.208 529 K C 1.931 178.547 176.600 0.026 0.000 1.048 529 K CA 1.662 57.902 56.287 -0.077 0.000 0.928 529 K CB -0.517 31.944 32.500 -0.064 0.000 0.713 529 K HN 0.278 nan 8.250 nan 0.000 0.442 530 G N 1.122 109.937 108.800 0.025 0.000 2.421 530 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 530 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 530 G C 1.765 176.702 174.900 0.062 0.000 1.171 530 G CA 0.965 46.088 45.100 0.038 0.000 0.775 530 G HN 0.242 nan 8.290 nan 0.000 0.543 531 R N 0.134 120.680 120.500 0.077 0.000 2.081 531 R HA -0.047 4.293 4.340 0.000 0.000 0.235 531 R C 2.254 178.620 176.300 0.110 0.000 1.131 531 R CA 1.673 57.823 56.100 0.084 0.000 0.960 531 R CB -1.161 29.192 30.300 0.088 0.000 0.856 531 R HN 0.583 nan 8.270 nan 0.000 0.436 532 H N -0.214 118.851 119.070 -0.009 0.000 2.319 532 H HA -0.120 4.436 4.556 0.000 0.000 0.299 532 H C 1.773 177.101 175.328 0.001 0.000 1.092 532 H CA 1.981 58.022 56.048 -0.012 0.000 1.302 532 H CB 0.224 29.977 29.762 -0.016 0.000 1.373 532 H HN 0.433 nan 8.280 nan 0.000 0.497 533 E N 0.295 120.580 120.200 0.141 0.000 2.106 533 E HA -0.156 4.195 4.350 0.000 0.000 0.192 533 E C 2.266 178.901 176.600 0.060 0.000 0.984 533 E CA 0.662 57.114 56.400 0.087 0.000 0.806 533 E CB 0.065 29.805 29.700 0.067 0.000 0.750 533 E HN 0.522 nan 8.360 nan 0.000 0.458 534 E N 1.007 121.235 120.200 0.047 0.000 2.051 534 E HA -0.220 4.130 4.350 0.000 0.000 0.192 534 E C 2.031 178.639 176.600 0.013 0.000 0.991 534 E CA 1.127 57.542 56.400 0.026 0.000 0.799 534 E CB -0.059 29.654 29.700 0.021 0.000 0.748 534 E HN 0.244 nan 8.360 nan 0.000 0.449 535 I N 0.629 121.200 120.570 0.001 0.000 2.252 535 I HA -0.229 3.941 4.170 0.000 0.000 0.245 535 I C 2.454 178.574 176.117 0.006 0.000 1.102 535 I CA 0.781 62.067 61.300 -0.023 0.000 1.385 535 I CB -0.146 37.810 38.000 -0.074 0.000 1.064 535 I HN 0.187 nan 8.210 nan 0.000 0.414 536 I N 0.545 121.133 120.570 0.030 0.000 2.226 536 I HA -0.255 3.915 4.170 0.000 0.000 0.245 536 I C 2.435 178.658 176.117 0.178 0.000 1.100 536 I CA 1.108 62.472 61.300 0.107 0.000 1.374 536 I CB -0.276 37.779 38.000 0.092 0.000 1.057 536 I HN 0.125 nan 8.210 nan 0.000 0.413 537 K N 0.852 121.313 120.400 0.103 0.000 2.097 537 K HA -0.070 4.251 4.320 0.000 0.000 0.206 537 K C 2.090 178.686 176.600 -0.006 0.000 1.049 537 K CA 1.376 57.695 56.287 0.053 0.000 0.933 537 K CB -1.078 31.443 32.500 0.034 0.000 0.717 537 K HN 0.411 nan 8.250 nan 0.000 0.442 538 G N 1.794 110.593 108.800 -0.002 0.000 2.459 538 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 538 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 538 G C 1.707 176.587 174.900 -0.034 0.000 1.183 538 G CA 0.802 45.885 45.100 -0.027 0.000 0.776 538 G HN 0.194 nan 8.290 nan 0.000 0.552 539 L N 0.070 121.298 121.223 0.009 0.000 2.051 539 L HA -0.244 4.097 4.340 0.000 0.000 0.214 539 L C 3.025 179.877 176.870 -0.030 0.000 1.076 539 L CA 1.861 56.724 54.840 0.037 0.000 0.758 539 L CB -0.468 41.676 42.059 0.141 0.000 0.890 539 L HN 0.362 nan 8.230 nan 0.000 0.433 540 Q N -0.153 119.530 119.800 -0.195 0.000 2.181 540 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 540 Q C 1.830 177.628 176.000 -0.336 0.000 0.980 540 Q CA 1.297 56.668 55.803 -0.719 0.000 0.862 540 Q CB 0.238 28.378 28.738 -0.996 0.000 0.905 540 Q HN 0.255 nan 8.270 nan 0.000 0.429 541 K N 0.061 120.350 120.400 -0.185 0.000 2.361 541 K HA 0.037 4.357 4.320 0.000 0.000 0.196 541 K C 1.836 178.393 176.600 -0.071 0.000 1.039 541 K CA 0.116 56.337 56.287 -0.110 0.000 1.001 541 K CB 0.129 32.578 32.500 -0.084 0.000 0.795 541 K HN 0.260 nan 8.250 nan 0.000 0.495 542 I N 1.772 122.302 120.570 -0.065 0.000 2.163 542 I HA -0.193 3.977 4.170 0.000 0.000 0.243 542 I C -0.829 175.272 176.117 -0.027 0.000 1.085 542 I CA 1.258 62.526 61.300 -0.052 0.000 1.347 542 I CB -2.017 35.943 38.000 -0.068 0.000 1.044 542 I HN -0.015 nan 8.210 nan 0.000 0.408 543 P HA -0.194 nan 4.420 nan 0.000 0.215 543 P C 1.522 178.825 177.300 0.005 0.000 1.157 543 P CA 1.656 64.779 63.100 0.038 0.000 0.868 543 P CB -0.179 31.599 31.700 0.131 0.000 0.788 544 E N 0.032 120.226 120.200 -0.009 0.000 2.150 544 E HA -0.211 4.139 4.350 0.000 0.000 0.193 544 E C 1.918 178.507 176.600 -0.019 0.000 0.985 544 E CA 0.904 57.293 56.400 -0.018 0.000 0.814 544 E CB -0.892 28.792 29.700 -0.027 0.000 0.752 544 E HN 0.310 nan 8.360 nan 0.000 0.466 545 Q N 0.569 120.353 119.800 -0.026 0.000 2.167 545 Q HA -0.050 4.291 4.340 0.000 0.000 0.202 545 Q C 2.321 178.305 176.000 -0.027 0.000 0.970 545 Q CA 1.214 57.001 55.803 -0.026 0.000 0.855 545 Q CB -0.080 28.637 28.738 -0.034 0.000 0.911 545 Q HN 0.412 nan 8.270 nan 0.000 0.438 546 I N 0.770 121.321 120.570 -0.032 0.000 2.226 546 I HA -0.300 3.871 4.170 0.000 0.000 0.245 546 I C 2.119 178.213 176.117 -0.039 0.000 1.100 546 I CA 1.219 62.494 61.300 -0.041 0.000 1.374 546 I CB -0.203 37.771 38.000 -0.043 0.000 1.057 546 I HN 0.135 nan 8.210 nan 0.000 0.413 547 K N 0.490 120.880 120.400 -0.017 0.000 2.074 547 K HA -0.254 4.067 4.320 0.000 0.000 0.209 547 K C 2.158 178.763 176.600 0.009 0.000 1.048 547 K CA 1.584 57.874 56.287 0.006 0.000 0.926 547 K CB -0.205 32.305 32.500 0.017 0.000 0.713 547 K HN 0.428 nan 8.250 nan 0.000 0.444 548 Q N 0.250 120.050 119.800 0.000 0.000 2.050 548 Q HA -0.150 4.191 4.340 0.000 0.000 0.202 548 Q C 2.191 178.192 176.000 0.002 0.000 0.980 548 Q CA 1.530 57.335 55.803 0.005 0.000 0.840 548 Q CB -0.138 28.599 28.738 -0.001 0.000 0.898 548 Q HN 0.118 nan 8.270 nan 0.000 0.424 549 V N 1.269 121.175 119.914 -0.013 0.000 2.343 549 V HA -0.251 3.870 4.120 0.000 0.000 0.247 549 V C 2.187 178.263 176.094 -0.029 0.000 1.051 549 V CA 1.464 63.754 62.300 -0.016 0.000 1.036 549 V CB -0.562 31.247 31.823 -0.023 0.000 0.654 549 V HN 0.357 nan 8.190 nan 0.000 0.451 550 L N -0.266 120.917 121.223 -0.067 0.000 2.187 550 L HA -0.211 4.129 4.340 0.000 0.000 0.213 550 L C 2.411 179.314 176.870 0.054 0.000 1.100 550 L CA 1.473 56.241 54.840 -0.120 0.000 0.765 550 L CB -0.653 41.270 42.059 -0.225 0.000 0.904 550 L HN 0.343 nan 8.230 nan 0.000 0.437 551 K N 0.147 120.588 120.400 0.068 0.000 2.442 551 K HA -0.116 4.204 4.320 0.000 0.000 0.198 551 K C 1.756 178.393 176.600 0.062 0.000 1.044 551 K CA 0.770 57.107 56.287 0.083 0.000 0.948 551 K CB -0.144 32.387 32.500 0.052 0.000 0.762 551 K HN 0.363 nan 8.250 nan 0.000 0.472 552 L N 0.775 122.026 121.223 0.047 0.000 2.551 552 L HA -0.079 4.261 4.340 0.000 0.000 0.228 552 L C 2.326 179.228 176.870 0.052 0.000 1.153 552 L CA 0.519 55.382 54.840 0.037 0.000 0.851 552 L CB -0.303 41.772 42.059 0.028 0.000 0.959 552 L HN 0.268 nan 8.230 nan 0.000 0.451 553 E N 0.770 121.034 120.200 0.107 0.000 2.085 553 E HA -0.263 4.087 4.350 0.000 0.000 0.194 553 E C 1.714 178.305 176.600 -0.015 0.000 0.994 553 E CA 1.452 57.936 56.400 0.140 0.000 0.801 553 E CB 0.181 30.099 29.700 0.365 0.000 0.743 553 E HN 0.473 nan 8.360 nan 0.000 0.453 554 N N 0.818 119.505 118.700 -0.022 0.000 2.084 554 N HA -0.175 4.566 4.740 0.000 0.000 0.190 554 N C 1.612 177.063 175.510 -0.098 0.000 1.030 554 N CA 1.216 54.210 53.050 -0.092 0.000 0.849 554 N CB -0.268 38.186 38.487 -0.054 0.000 1.012 554 N HN 0.121 nan 8.380 nan 0.000 0.423 555 K N 0.473 120.842 120.400 -0.052 0.000 2.063 555 K HA -0.058 4.262 4.320 0.000 0.000 0.208 555 K C 1.939 178.507 176.600 -0.053 0.000 1.048 555 K CA 1.025 57.283 56.287 -0.048 0.000 0.928 555 K CB -0.160 32.324 32.500 -0.026 0.000 0.713 555 K HN 0.134 nan 8.250 nan 0.000 0.442 556 I N 0.855 121.401 120.570 -0.040 0.000 2.202 556 I HA -0.291 3.880 4.170 0.000 0.000 0.242 556 I C 2.222 178.291 176.117 -0.079 0.000 1.091 556 I CA 1.310 62.602 61.300 -0.013 0.000 1.368 556 I CB -0.142 37.900 38.000 0.071 0.000 1.058 556 I HN 0.149 nan 8.210 nan 0.000 0.410 557 K N 0.611 120.857 120.400 -0.258 0.000 2.044 557 K HA -0.240 4.081 4.320 0.000 0.000 0.210 557 K C 1.777 178.246 176.600 -0.218 0.000 1.049 557 K CA 2.014 58.037 56.287 -0.440 0.000 0.927 557 K CB -0.257 31.809 32.500 -0.723 0.000 0.713 557 K HN 0.248 nan 8.250 nan 0.000 0.443 558 D N 0.778 121.081 120.400 -0.162 0.000 2.092 558 D HA -0.181 4.459 4.640 0.000 0.000 0.193 558 D C 1.828 178.091 176.300 -0.060 0.000 0.994 558 D CA 0.911 54.852 54.000 -0.098 0.000 0.828 558 D CB -0.339 40.413 40.800 -0.080 0.000 0.963 558 D HN 0.011 nan 8.370 nan 0.000 0.450 559 L N 0.521 121.716 121.223 -0.047 0.000 2.042 559 L HA -0.162 4.178 4.340 0.000 0.000 0.210 559 L C 2.089 178.958 176.870 -0.002 0.000 1.076 559 L CA 1.594 56.422 54.840 -0.021 0.000 0.749 559 L CB -0.449 41.603 42.059 -0.012 0.000 0.893 559 L HN 0.080 nan 8.230 nan 0.000 0.432 560 C N 0.113 119.420 119.300 0.011 0.000 2.456 560 C HA 0.005 4.466 4.460 0.000 0.000 0.279 560 C C 2.136 177.145 174.990 0.033 0.000 1.427 560 C CA 0.416 59.464 59.018 0.049 0.000 1.778 560 C CB -1.564 26.254 27.740 0.130 0.000 1.842 560 C HN 0.587 nan 8.230 nan 0.000 0.531 561 N N 0.603 119.302 118.700 -0.001 0.000 2.336 561 N HA 0.081 4.821 4.740 0.000 0.000 0.189 561 N C 0.833 176.341 175.510 -0.004 0.000 1.113 561 N CA 0.226 53.274 53.050 -0.003 0.000 0.858 561 N CB 0.150 38.621 38.487 -0.027 0.000 0.970 561 N HN 0.389 nan 8.380 nan 0.000 0.471 562 S N 0.070 115.768 115.700 -0.004 0.000 2.602 562 S HA 0.051 4.521 4.470 0.000 0.000 0.257 562 S C 1.586 176.188 174.600 0.004 0.000 1.250 562 S CA -0.279 57.919 58.200 -0.004 0.000 0.986 562 S CB 0.505 63.701 63.200 -0.006 0.000 1.040 562 S HN 0.371 nan 8.310 nan 0.000 0.562 563 S N 0.479 116.181 115.700 0.003 0.000 2.469 563 S HA -0.116 4.354 4.470 0.000 0.000 0.238 563 S C 1.681 176.288 174.600 0.013 0.000 0.998 563 S CA 0.681 58.886 58.200 0.008 0.000 0.957 563 S CB -0.551 62.653 63.200 0.007 0.000 0.764 563 S HN 0.492 nan 8.310 nan 0.000 0.514 564 L N 2.731 123.962 121.223 0.013 0.000 2.042 564 L HA -0.107 4.234 4.340 0.000 0.000 0.210 564 L C 2.089 178.973 176.870 0.025 0.000 1.076 564 L CA 1.861 56.712 54.840 0.019 0.000 0.749 564 L CB -1.076 40.994 42.059 0.018 0.000 0.893 564 L HN 0.183 nan 8.230 nan 0.000 0.432 565 N N 0.037 118.752 118.700 0.024 0.000 2.192 565 N HA -0.207 4.533 4.740 0.000 0.000 0.188 565 N C 1.379 176.906 175.510 0.028 0.000 1.013 565 N CA 1.700 54.766 53.050 0.028 0.000 0.863 565 N CB -0.258 38.244 38.487 0.025 0.000 0.990 565 N HN 0.544 nan 8.380 nan 0.000 0.430 566 D N -0.221 120.194 120.400 0.024 0.000 2.249 566 D HA -0.051 4.589 4.640 0.000 0.000 0.205 566 D C 0.399 176.717 176.300 0.029 0.000 0.962 566 D CA 0.354 54.369 54.000 0.025 0.000 0.860 566 D CB 0.040 40.852 40.800 0.020 0.000 0.955 566 D HN 0.319 nan 8.370 nan 0.000 0.505 567 Q N 0.844 120.663 119.800 0.031 0.000 2.454 567 Q HA 0.096 4.436 4.340 0.000 0.000 0.247 567 Q C 0.807 176.835 176.000 0.048 0.000 1.028 567 Q CA 0.488 56.314 55.803 0.038 0.000 0.910 567 Q CB 1.026 29.786 28.738 0.037 0.000 1.276 567 Q HN 0.138 nan 8.270 nan 0.000 0.489 568 K N -0.150 120.285 120.400 0.057 0.000 2.358 568 K HA 0.172 4.492 4.320 0.000 0.000 0.200 568 K C 0.262 176.928 176.600 0.110 0.000 1.030 568 K CA 0.051 56.381 56.287 0.072 0.000 1.097 568 K CB 0.842 33.377 32.500 0.059 0.000 0.862 568 K HN 0.419 nan 8.250 nan 0.000 0.534 569 S N 0.552 116.316 115.700 0.107 0.000 2.547 569 S HA 0.554 5.024 4.470 0.000 0.000 0.270 569 S C -2.194 172.453 174.600 0.078 0.000 1.150 569 S CA -0.809 57.480 58.200 0.149 0.000 0.850 569 S CB 1.242 64.596 63.200 0.256 0.000 1.118 569 S HN 0.163 nan 8.310 nan 0.000 0.461 570 L N 3.955 125.194 121.223 0.026 0.000 2.505 570 L HA 0.649 4.989 4.340 0.000 0.000 0.266 570 L C -1.776 175.078 176.870 -0.027 0.000 0.954 570 L CA -0.650 54.193 54.840 0.005 0.000 0.852 570 L CB 1.397 43.457 42.059 0.002 0.000 1.282 570 L HN 0.715 nan 8.230 nan 0.000 0.403 571 L N 5.082 126.304 121.223 -0.001 0.000 2.322 571 L HA 0.546 4.887 4.340 0.000 0.000 0.279 571 L C -1.083 175.792 176.870 0.009 0.000 1.036 571 L CA -0.804 54.038 54.840 0.004 0.000 0.807 571 L CB 1.784 43.863 42.059 0.033 0.000 1.226 571 L HN 0.502 nan 8.230 nan 0.000 0.433 572 L N 3.940 125.183 121.223 0.032 0.000 2.362 572 L HA 0.539 4.879 4.340 0.000 0.000 0.275 572 L C -0.602 176.350 176.870 0.137 0.000 0.998 572 L CA -0.031 54.852 54.840 0.071 0.000 0.820 572 L CB 1.891 44.031 42.059 0.135 0.000 1.270 572 L HN 0.370 nan 8.230 nan 0.000 0.415 573 L N 2.649 123.964 121.223 0.153 0.000 2.313 573 L HA 0.944 5.284 4.340 0.000 0.000 0.283 573 L C 0.271 177.349 176.870 0.348 0.000 1.013 573 L CA -0.358 54.602 54.840 0.202 0.000 0.816 573 L CB 1.744 43.877 42.059 0.124 0.000 1.236 573 L HN 0.729 nan 8.230 nan 0.000 0.419 574 G N 2.218 111.234 108.800 0.360 0.000 2.704 574 G HA2 0.720 4.680 3.960 0.000 0.000 0.293 574 G HA3 0.720 4.680 3.960 0.000 0.000 0.293 574 G C -2.029 173.059 174.900 0.313 0.000 1.421 574 G CA -0.601 44.731 45.100 0.387 0.000 0.870 574 G HN 0.527 nan 8.290 nan 0.000 0.492 575 R N -0.301 120.354 120.500 0.258 0.000 2.739 575 R HA 0.648 4.988 4.340 0.000 0.000 0.271 575 R C 0.808 177.206 176.300 0.162 0.000 1.010 575 R CA 0.663 56.819 56.100 0.094 0.000 0.897 575 R CB 1.618 31.903 30.300 -0.024 0.000 1.236 575 R HN 2.127 nan 8.270 nan 0.000 0.466 576 G N 1.515 110.288 108.800 -0.044 0.000 2.574 576 G HA2 -0.414 3.546 3.960 0.000 0.000 0.286 576 G HA3 -0.414 3.546 3.960 0.000 0.000 0.286 576 G C 0.273 175.226 174.900 0.088 0.000 1.212 576 G CA 0.723 45.843 45.100 0.033 0.000 0.979 576 G HN 0.651 nan 8.290 nan 0.000 0.557 577 Y N 1.054 121.455 120.300 0.168 0.000 2.241 577 Y HA -0.097 4.453 4.550 0.000 0.000 0.286 577 Y C 3.167 179.098 175.900 0.050 0.000 1.166 577 Y CA 2.285 60.442 58.100 0.094 0.000 1.203 577 Y CB -0.036 38.480 38.460 0.094 0.000 0.977 577 Y HN 0.328 nan 8.280 nan 0.000 0.529 578 Q N -1.683 118.242 119.800 0.208 0.000 2.319 578 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 578 Q C 1.822 177.776 176.000 -0.077 0.000 0.896 578 Q CA 0.025 55.808 55.803 -0.033 0.000 0.942 578 Q CB -0.523 28.186 28.738 -0.048 0.000 1.083 578 Q HN 0.495 nan 8.270 nan 0.000 0.510 579 F N 1.741 121.651 119.950 -0.066 0.000 2.102 579 F HA -0.149 4.378 4.527 0.000 0.000 0.298 579 F C 2.028 177.751 175.800 -0.128 0.000 1.105 579 F CA 1.353 59.306 58.000 -0.077 0.000 1.239 579 F CB -0.285 38.681 39.000 -0.056 0.000 0.991 579 F HN 0.092 nan 8.300 nan 0.000 0.474 580 A N -0.312 122.390 122.820 -0.198 0.000 1.917 580 A HA -0.247 4.074 4.320 0.000 0.000 0.219 580 A C 2.198 179.559 177.584 -0.372 0.000 1.182 580 A CA 2.586 54.445 52.037 -0.296 0.000 0.633 580 A CB -1.527 17.422 19.000 -0.085 0.000 0.819 580 A HN 0.470 nan 8.150 nan 0.000 0.448 581 T N 0.311 114.671 114.554 -0.323 0.000 2.746 581 T HA -0.004 4.346 4.350 0.000 0.000 0.267 581 T C 2.187 176.618 174.700 -0.449 0.000 1.039 581 T CA 1.556 63.399 62.100 -0.427 0.000 1.142 581 T CB -0.486 67.963 68.868 -0.698 0.000 0.866 581 T HN 0.629 nan 8.240 nan 0.000 0.444 582 A N 1.520 124.076 122.820 -0.440 0.000 1.877 582 A HA 0.022 4.342 4.320 0.000 0.000 0.216 582 A C 2.337 179.770 177.584 -0.252 0.000 1.186 582 A CA 1.150 53.132 52.037 -0.091 0.000 0.620 582 A CB -0.879 18.157 19.000 0.061 0.000 0.822 582 A HN 0.470 nan 8.150 nan 0.000 0.443 583 L N -0.840 120.058 121.223 -0.541 0.000 2.046 583 L HA -0.210 4.131 4.340 0.000 0.000 0.208 583 L C 2.696 179.191 176.870 -0.626 0.000 1.077 583 L CA 1.864 56.343 54.840 -0.603 0.000 0.747 583 L CB -0.546 41.023 42.059 -0.817 0.000 0.896 583 L HN 0.511 nan 8.230 nan 0.000 0.432 584 E N 0.736 120.504 120.200 -0.719 0.000 2.072 584 E HA -0.135 4.216 4.350 0.000 0.000 0.191 584 E C 2.100 178.589 176.600 -0.185 0.000 0.985 584 E CA 1.435 57.581 56.400 -0.423 0.000 0.801 584 E CB -0.410 28.991 29.700 -0.500 0.000 0.750 584 E HN 0.303 nan 8.360 nan 0.000 0.452 585 G N 0.471 109.191 108.800 -0.134 0.000 2.446 585 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 585 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 585 G C 1.741 176.632 174.900 -0.016 0.000 1.168 585 G CA 1.352 46.445 45.100 -0.012 0.000 0.771 585 G HN 0.467 nan 8.290 nan 0.000 0.551 586 A N 0.338 123.131 122.820 -0.045 0.000 1.902 586 A HA 0.032 4.353 4.320 0.000 0.000 0.217 586 A C 2.362 179.937 177.584 -0.014 0.000 1.181 586 A CA 1.746 53.757 52.037 -0.045 0.000 0.623 586 A CB -0.479 18.478 19.000 -0.072 0.000 0.818 586 A HN 0.428 nan 8.150 nan 0.000 0.443 587 L N -0.478 120.755 121.223 0.017 0.000 2.046 587 L HA -0.134 4.206 4.340 0.000 0.000 0.208 587 L C 2.138 179.038 176.870 0.050 0.000 1.077 587 L CA 2.029 56.911 54.840 0.070 0.000 0.747 587 L CB -0.528 41.639 42.059 0.179 0.000 0.896 587 L HN 0.158 nan 8.230 nan 0.000 0.432 588 K N -0.208 120.209 120.400 0.029 0.000 2.057 588 K HA -0.073 4.247 4.320 0.000 0.000 0.207 588 K C 2.208 178.833 176.600 0.042 0.000 1.049 588 K CA 1.751 58.056 56.287 0.029 0.000 0.931 588 K CB -0.538 31.968 32.500 0.009 0.000 0.714 588 K HN 0.399 nan 8.250 nan 0.000 0.440 589 I N 1.172 121.762 120.570 0.033 0.000 2.179 589 I HA -0.304 3.866 4.170 0.000 0.000 0.242 589 I C 2.256 178.414 176.117 0.069 0.000 1.088 589 I CA 1.386 62.709 61.300 0.039 0.000 1.357 589 I CB -0.166 37.845 38.000 0.018 0.000 1.051 589 I HN 0.155 nan 8.210 nan 0.000 0.409 590 K N 0.520 120.955 120.400 0.059 0.000 2.026 590 K HA -0.190 4.130 4.320 0.000 0.000 0.208 590 K C 2.002 178.692 176.600 0.150 0.000 1.048 590 K CA 1.516 57.854 56.287 0.086 0.000 0.929 590 K CB -0.177 32.352 32.500 0.048 0.000 0.713 590 K HN 0.368 nan 8.250 nan 0.000 0.439 591 E N -0.052 120.226 120.200 0.130 0.000 2.216 591 E HA -0.066 4.285 4.350 0.000 0.000 0.192 591 E C 1.773 178.532 176.600 0.266 0.000 0.988 591 E CA 0.532 57.036 56.400 0.172 0.000 0.834 591 E CB 0.292 30.053 29.700 0.102 0.000 0.772 591 E HN 0.192 nan 8.360 nan 0.000 0.479 592 I N -0.250 120.408 120.570 0.148 0.000 2.899 592 I HA -0.034 4.136 4.170 0.000 0.000 0.257 592 I C 1.948 177.981 176.117 -0.139 0.000 1.115 592 I CA 0.845 62.148 61.300 0.005 0.000 1.451 592 I CB -0.702 37.293 38.000 -0.009 0.000 1.251 592 I HN -0.133 nan 8.210 nan 0.000 0.456 593 S N -0.130 115.560 115.700 -0.016 0.000 2.528 593 S HA 0.010 4.481 4.470 0.000 0.000 0.219 593 S C 0.028 174.679 174.600 0.085 0.000 0.985 593 S CA -0.214 57.958 58.200 -0.046 0.000 0.914 593 S CB -0.145 63.060 63.200 0.009 0.000 0.776 593 S HN 0.322 nan 8.310 nan 0.000 0.526 594 Y N 0.061 120.362 120.300 0.003 0.000 3.389 594 Y HA -0.176 4.374 4.550 0.000 0.000 0.213 594 Y C 0.002 175.918 175.900 0.027 0.000 1.272 594 Y CA 0.184 58.292 58.100 0.013 0.000 1.444 594 Y CB -2.418 36.046 38.460 0.007 0.000 1.445 594 Y HN 0.416 nan 8.280 nan 0.000 0.583 595 M N 0.033 119.739 119.600 0.176 0.000 2.535 595 M HA 0.392 4.873 4.480 0.000 0.000 0.314 595 M C 0.167 176.540 176.300 0.122 0.000 1.153 595 M CA -0.815 54.562 55.300 0.128 0.000 0.924 595 M CB 1.534 34.189 32.600 0.091 0.000 1.710 595 M HN 0.324 nan 8.290 nan 0.000 0.451 596 H N 2.347 121.445 119.070 0.047 0.000 2.886 596 H HA 0.260 4.816 4.556 0.000 0.000 0.329 596 H C -1.685 173.667 175.328 0.040 0.000 1.044 596 H CA 0.766 56.836 56.048 0.038 0.000 1.456 596 H CB 0.838 30.618 29.762 0.029 0.000 1.464 596 H HN 0.661 nan 8.280 nan 0.000 0.573 597 S N 3.493 118.837 115.700 -0.593 0.000 2.541 597 S HA 0.296 4.766 4.470 0.000 0.000 0.271 597 S C -1.418 172.905 174.600 -0.462 0.000 1.133 597 S CA -0.830 57.105 58.200 -0.441 0.000 0.876 597 S CB 1.820 64.927 63.200 -0.157 0.000 1.105 597 S HN 0.856 nan 8.310 nan 0.000 0.470 598 E N 1.885 121.916 120.200 -0.282 0.000 2.292 598 E HA 0.580 4.931 4.350 0.000 0.000 0.272 598 E C -0.496 176.081 176.600 -0.038 0.000 0.881 598 E CA -0.825 55.503 56.400 -0.119 0.000 0.754 598 E CB 1.611 31.285 29.700 -0.043 0.000 1.201 598 E HN 0.738 nan 8.360 nan 0.000 0.425 599 G N 2.081 110.866 108.800 -0.026 0.000 2.325 599 G HA2 0.472 4.433 3.960 0.000 0.000 0.298 599 G HA3 0.472 4.433 3.960 0.000 0.000 0.298 599 G C -0.790 174.179 174.900 0.115 0.000 1.134 599 G CA -0.312 44.783 45.100 -0.007 0.000 0.876 599 G HN 0.298 nan 8.290 nan 0.000 0.452 600 V N 3.737 123.767 119.914 0.193 0.000 2.495 600 V HA 0.251 4.371 4.120 0.000 0.000 0.298 600 V C -0.019 176.261 176.094 0.310 0.000 1.031 600 V CA -0.902 61.538 62.300 0.233 0.000 0.871 600 V CB 1.714 33.617 31.823 0.133 0.000 0.988 600 V HN 0.705 nan 8.190 nan 0.000 0.432 601 L N 5.306 126.671 121.223 0.235 0.000 2.530 601 L HA 0.456 4.796 4.340 0.000 0.000 0.273 601 L C 0.885 177.755 176.870 -0.000 0.000 1.141 601 L CA 0.471 55.295 54.840 -0.026 0.000 0.905 601 L CB 0.285 42.109 42.059 -0.393 0.000 1.202 601 L HN 0.819 nan 8.230 nan 0.000 0.473 602 A N 4.419 127.269 122.820 0.050 0.000 2.522 602 A HA 0.457 4.777 4.320 0.000 0.000 0.256 602 A C 1.408 178.995 177.584 0.004 0.000 1.086 602 A CA 0.329 52.400 52.037 0.056 0.000 0.763 602 A CB -0.597 18.468 19.000 0.110 0.000 1.024 602 A HN 1.706 nan 8.150 nan 0.000 0.502 603 G N 2.090 110.890 108.800 0.000 0.000 2.155 603 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 603 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 603 G C 0.766 175.639 174.900 -0.046 0.000 0.983 603 G CA 1.136 46.223 45.100 -0.022 0.000 0.676 603 G HN 0.973 nan 8.290 nan 0.000 0.528 604 E N -0.149 120.018 120.200 -0.055 0.000 2.028 604 E HA 0.067 4.417 4.350 0.000 0.000 0.191 604 E C 1.416 177.987 176.600 -0.049 0.000 0.988 604 E CA 0.993 57.350 56.400 -0.071 0.000 0.799 604 E CB -0.116 29.528 29.700 -0.092 0.000 0.755 604 E HN 0.613 nan 8.360 nan 0.000 0.447 605 L N 1.343 122.545 121.223 -0.034 0.000 2.272 605 L HA 0.310 4.650 4.340 0.000 0.000 0.289 605 L C 1.045 177.879 176.870 -0.060 0.000 1.032 605 L CA -0.416 54.410 54.840 -0.024 0.000 0.810 605 L CB 1.549 43.611 42.059 0.004 0.000 1.205 605 L HN -0.032 nan 8.230 nan 0.000 0.422 606 K N 0.712 121.054 120.400 -0.097 0.000 2.097 606 K HA -0.077 4.244 4.320 0.000 0.000 0.205 606 K C 0.290 176.609 176.600 -0.467 0.000 1.050 606 K CA 1.366 57.492 56.287 -0.268 0.000 0.938 606 K CB 0.055 32.382 32.500 -0.289 0.000 0.718 606 K HN 0.556 nan 8.250 nan 0.000 0.442 607 H N -0.865 118.209 119.070 0.008 0.000 2.534 607 H HA 0.245 4.801 4.556 0.000 0.000 0.250 607 H C 0.362 175.698 175.328 0.013 0.000 1.256 607 H CA -0.594 55.460 56.048 0.010 0.000 1.000 607 H CB 0.936 30.703 29.762 0.008 0.000 1.801 607 H HN 0.175 nan 8.280 nan 0.000 0.569 608 G N -0.167 108.672 108.800 0.066 0.000 2.714 608 G HA2 0.085 4.045 3.960 0.000 0.000 0.197 608 G HA3 0.085 4.045 3.960 0.000 0.000 0.197 608 G C 1.241 176.175 174.900 0.056 0.000 1.449 608 G CA -0.550 44.584 45.100 0.057 0.000 1.065 608 G HN 0.425 nan 8.290 nan 0.000 0.575 609 I N -0.206 120.395 120.570 0.053 0.000 2.236 609 I HA -0.185 3.985 4.170 0.000 0.000 0.249 609 I C 2.536 178.683 176.117 0.050 0.000 1.102 609 I CA 1.164 62.498 61.300 0.056 0.000 1.365 609 I CB -0.006 38.034 38.000 0.067 0.000 1.051 609 I HN 0.267 nan 8.210 nan 0.000 0.420 610 L N 0.413 121.658 121.223 0.038 0.000 2.191 610 L HA -0.173 4.167 4.340 0.000 0.000 0.212 610 L C 2.490 179.378 176.870 0.030 0.000 1.103 610 L CA 1.133 55.990 54.840 0.028 0.000 0.769 610 L CB -0.740 41.325 42.059 0.010 0.000 0.908 610 L HN 0.347 nan 8.230 nan 0.000 0.438 611 A N -0.725 122.121 122.820 0.043 0.000 2.238 611 A HA 0.094 4.414 4.320 0.000 0.000 0.208 611 A C 1.943 179.567 177.584 0.067 0.000 1.177 611 A CA 0.575 52.656 52.037 0.074 0.000 0.804 611 A CB -0.095 18.997 19.000 0.154 0.000 0.823 611 A HN 0.429 nan 8.150 nan 0.000 0.482 612 L N -0.438 120.818 121.223 0.055 0.000 2.642 612 L HA 0.149 4.489 4.340 0.000 0.000 0.233 612 L C 0.791 177.685 176.870 0.041 0.000 1.077 612 L CA -0.059 54.808 54.840 0.046 0.000 0.879 612 L CB -0.116 41.970 42.059 0.046 0.000 1.151 612 L HN 0.221 nan 8.230 nan 0.000 0.495 613 V N -0.619 119.321 119.914 0.042 0.000 2.814 613 V HA -0.007 4.114 4.120 0.000 0.000 0.307 613 V C 0.016 176.130 176.094 0.034 0.000 1.089 613 V CA -0.626 61.698 62.300 0.041 0.000 1.212 613 V CB 0.349 32.196 31.823 0.041 0.000 0.912 613 V HN 0.221 nan 8.190 nan 0.000 0.497 614 D N 2.578 122.998 120.400 0.033 0.000 2.399 614 D HA 0.064 4.705 4.640 0.000 0.000 0.241 614 D C 1.112 177.428 176.300 0.026 0.000 1.133 614 D CA 0.555 54.572 54.000 0.028 0.000 0.890 614 D CB 1.057 41.873 40.800 0.027 0.000 1.201 614 D HN 0.870 nan 8.370 nan 0.000 0.432 615 E N 1.130 121.344 120.200 0.023 0.000 2.200 615 E HA -0.289 4.061 4.350 0.000 0.000 0.211 615 E C 0.341 176.954 176.600 0.022 0.000 1.048 615 E CA 1.725 58.138 56.400 0.022 0.000 0.851 615 E CB 0.171 29.883 29.700 0.019 0.000 0.747 615 E HN 0.535 nan 8.360 nan 0.000 0.462 616 D N -0.316 120.097 120.400 0.022 0.000 2.363 616 D HA 0.047 4.687 4.640 0.000 0.000 0.214 616 D C -0.120 176.195 176.300 0.025 0.000 1.093 616 D CA -0.190 53.823 54.000 0.022 0.000 0.837 616 D CB 0.152 40.963 40.800 0.020 0.000 0.948 616 D HN 0.109 nan 8.370 nan 0.000 0.507 617 L N 2.409 123.649 121.223 0.029 0.000 2.462 617 L HA 0.194 4.534 4.340 0.000 0.000 0.272 617 L C -2.410 174.478 176.870 0.029 0.000 1.166 617 L CA -0.923 53.938 54.840 0.035 0.000 0.880 617 L CB 0.405 42.489 42.059 0.042 0.000 1.142 617 L HN -0.272 nan 8.230 nan 0.000 0.473 618 P HA 0.275 nan 4.420 nan 0.000 0.271 618 P C -1.041 176.267 177.300 0.013 0.000 1.226 618 P CA 0.369 63.480 63.100 0.018 0.000 0.765 618 P CB 0.453 32.164 31.700 0.019 0.000 0.835 619 I N 4.206 124.778 120.570 0.002 0.000 2.499 619 I HA 0.379 4.549 4.170 0.000 0.000 0.288 619 I C -0.148 175.946 176.117 -0.038 0.000 1.048 619 I CA -0.664 60.632 61.300 -0.007 0.000 1.062 619 I CB 1.784 39.787 38.000 0.005 0.000 1.238 619 I HN 0.123 nan 8.210 nan 0.000 0.426 620 I N 5.420 125.945 120.570 -0.074 0.000 2.359 620 I HA 0.625 4.795 4.170 0.000 0.000 0.294 620 I C 0.121 176.108 176.117 -0.217 0.000 0.987 620 I CA -0.385 60.813 61.300 -0.170 0.000 1.225 620 I CB 1.735 39.594 38.000 -0.234 0.000 1.366 620 I HN 0.596 nan 8.210 nan 0.000 0.466 621 A N 6.541 129.218 122.820 -0.237 0.000 2.331 621 A HA 0.736 5.056 4.320 0.000 0.000 0.320 621 A C -1.012 176.405 177.584 -0.279 0.000 1.138 621 A CA -0.407 51.529 52.037 -0.169 0.000 0.790 621 A CB 0.514 19.491 19.000 -0.038 0.000 1.206 621 A HN 0.518 nan 8.150 nan 0.000 0.470 622 F N 1.811 121.803 119.950 0.069 0.000 2.421 622 F HA 0.487 5.014 4.527 0.000 0.000 0.358 622 F C 1.038 176.888 175.800 0.082 0.000 1.115 622 F CA 0.409 58.455 58.000 0.076 0.000 1.160 622 F CB 1.612 40.668 39.000 0.093 0.000 1.123 622 F HN 0.634 nan 8.300 nan 0.000 0.508 623 A N 1.735 124.670 122.820 0.191 0.000 2.610 623 A HA 0.256 4.577 4.320 0.000 0.000 0.290 623 A C 0.443 178.090 177.584 0.104 0.000 1.001 623 A CA -0.421 51.693 52.037 0.128 0.000 1.004 623 A CB -0.794 18.246 19.000 0.066 0.000 1.220 623 A HN 0.625 nan 8.150 nan 0.000 0.507 624 T N -2.055 112.583 114.554 0.140 0.000 2.900 624 T HA 0.209 4.559 4.350 0.000 0.000 0.307 624 T C 1.104 175.839 174.700 0.059 0.000 1.065 624 T CA -0.230 61.928 62.100 0.097 0.000 1.105 624 T CB 0.813 69.751 68.868 0.116 0.000 0.979 624 T HN 0.407 nan 8.240 nan 0.000 0.544 625 R N 1.176 121.691 120.500 0.025 0.000 2.127 625 R HA -0.116 4.224 4.340 0.000 0.000 0.238 625 R C 2.255 178.536 176.300 -0.032 0.000 1.134 625 R CA 1.701 57.794 56.100 -0.011 0.000 0.975 625 R CB -0.400 29.893 30.300 -0.012 0.000 0.865 625 R HN 0.878 nan 8.270 nan 0.000 0.447 626 D N -0.339 120.069 120.400 0.014 0.000 2.218 626 D HA -0.106 4.534 4.640 0.000 0.000 0.204 626 D C 0.582 176.916 176.300 0.056 0.000 0.976 626 D CA 1.032 55.070 54.000 0.063 0.000 0.853 626 D CB 0.018 40.877 40.800 0.098 0.000 0.939 626 D HN 0.036 nan 8.370 nan 0.000 0.481 627 S N -0.343 115.375 115.700 0.031 0.000 2.941 627 S HA 0.160 4.630 4.470 0.000 0.000 0.251 627 S C 0.079 174.672 174.600 -0.011 0.000 1.029 627 S CA -0.586 57.656 58.200 0.070 0.000 1.062 627 S CB 0.385 63.788 63.200 0.339 0.000 0.977 627 S HN 0.071 nan 8.310 nan 0.000 0.552 628 L N 2.927 124.040 121.223 -0.183 0.000 2.480 628 L HA 0.497 4.838 4.340 0.000 0.000 0.243 628 L C -0.928 175.833 176.870 -0.182 0.000 1.315 628 L CA -0.287 54.498 54.840 -0.092 0.000 1.231 628 L CB -1.354 40.672 42.059 -0.056 0.000 1.444 628 L HN 0.085 nan 8.230 nan 0.000 0.409 629 F N 2.830 122.803 119.950 0.039 0.000 2.382 629 F HA 0.328 4.855 4.527 0.000 0.000 0.331 629 F C -0.736 175.072 175.800 0.013 0.000 1.121 629 F CA -1.563 56.449 58.000 0.020 0.000 1.183 629 F CB -0.051 38.955 39.000 0.010 0.000 1.207 629 F HN 0.261 nan 8.300 nan 0.000 0.555 630 P HA -0.207 nan 4.420 nan 0.000 0.217 630 P C 1.114 178.471 177.300 0.095 0.000 1.151 630 P CA 1.959 65.123 63.100 0.107 0.000 0.849 630 P CB 0.126 31.876 31.700 0.084 0.000 0.787 631 K N -0.865 119.602 120.400 0.111 0.000 2.211 631 K HA -0.048 4.272 4.320 0.000 0.000 0.203 631 K C 1.878 178.520 176.600 0.070 0.000 1.050 631 K CA 0.926 57.246 56.287 0.055 0.000 0.945 631 K CB -0.545 31.957 32.500 0.003 0.000 0.732 631 K HN 0.047 nan 8.250 nan 0.000 0.451 632 V N 1.401 121.395 119.914 0.133 0.000 2.307 632 V HA -0.257 3.863 4.120 0.000 0.000 0.245 632 V C 2.323 178.464 176.094 0.079 0.000 1.045 632 V CA 1.432 63.809 62.300 0.129 0.000 1.024 632 V CB -0.303 31.638 31.823 0.198 0.000 0.651 632 V HN 0.319 nan 8.190 nan 0.000 0.449 633 M N -0.124 119.518 119.600 0.069 0.000 2.117 633 M HA -0.137 4.344 4.480 0.000 0.000 0.262 633 M C 2.450 178.762 176.300 0.019 0.000 1.065 633 M CA 1.730 57.050 55.300 0.034 0.000 1.114 633 M CB -1.540 31.076 32.600 0.026 0.000 1.361 633 M HN 0.365 nan 8.290 nan 0.000 0.408 634 S N 0.983 116.696 115.700 0.021 0.000 2.374 634 S HA -0.131 4.339 4.470 0.000 0.000 0.227 634 S C 2.099 176.697 174.600 -0.003 0.000 1.037 634 S CA 1.495 59.697 58.200 0.003 0.000 1.024 634 S CB -0.460 62.739 63.200 -0.002 0.000 0.861 634 S HN 0.586 nan 8.310 nan 0.000 0.456 635 A N 1.318 124.143 122.820 0.008 0.000 1.877 635 A HA -0.061 4.259 4.320 0.000 0.000 0.216 635 A C 2.095 179.682 177.584 0.005 0.000 1.186 635 A CA 1.300 53.341 52.037 0.007 0.000 0.620 635 A CB -0.726 18.290 19.000 0.027 0.000 0.822 635 A HN 0.487 nan 8.150 nan 0.000 0.443 636 I N -0.512 120.063 120.570 0.008 0.000 2.179 636 I HA -0.275 3.895 4.170 0.000 0.000 0.242 636 I C 2.480 178.587 176.117 -0.016 0.000 1.088 636 I CA 1.764 63.060 61.300 -0.006 0.000 1.357 636 I CB -0.465 37.528 38.000 -0.013 0.000 1.051 636 I HN 0.418 nan 8.210 nan 0.000 0.409 637 E N 0.255 120.446 120.200 -0.015 0.000 2.110 637 E HA -0.304 4.046 4.350 0.000 0.000 0.193 637 E C 2.123 178.716 176.600 -0.012 0.000 0.988 637 E CA 1.068 57.458 56.400 -0.017 0.000 0.804 637 E CB -0.133 29.558 29.700 -0.014 0.000 0.745 637 E HN 0.474 nan 8.360 nan 0.000 0.458 638 Q N 0.584 120.376 119.800 -0.013 0.000 2.124 638 Q HA -0.166 4.175 4.340 0.000 0.000 0.202 638 Q C 2.140 178.138 176.000 -0.003 0.000 0.977 638 Q CA 1.360 57.156 55.803 -0.013 0.000 0.850 638 Q CB 0.175 28.897 28.738 -0.027 0.000 0.901 638 Q HN 0.162 nan 8.270 nan 0.000 0.429 639 V N 0.642 120.555 119.914 -0.001 0.000 2.307 639 V HA -0.244 3.876 4.120 0.000 0.000 0.245 639 V C 2.558 178.655 176.094 0.006 0.000 1.045 639 V CA 2.154 64.457 62.300 0.005 0.000 1.024 639 V CB -1.078 30.748 31.823 0.006 0.000 0.651 639 V HN 0.677 nan 8.190 nan 0.000 0.449 640 T N -1.230 113.323 114.554 -0.002 0.000 2.951 640 T HA -0.017 4.333 4.350 0.000 0.000 0.268 640 T C 1.873 176.575 174.700 0.004 0.000 1.073 640 T CA 1.223 63.323 62.100 -0.001 0.000 1.134 640 T CB -0.320 68.538 68.868 -0.017 0.000 0.884 640 T HN 0.430 nan 8.240 nan 0.000 0.479 641 A N 1.960 124.781 122.820 0.002 0.000 1.969 641 A HA 0.075 4.396 4.320 0.000 0.000 0.218 641 A C 2.399 179.990 177.584 0.012 0.000 1.169 641 A CA 0.940 52.980 52.037 0.006 0.000 0.635 641 A CB -0.547 18.456 19.000 0.005 0.000 0.810 641 A HN 0.497 nan 8.150 nan 0.000 0.445 642 R N -0.985 119.523 120.500 0.014 0.000 2.319 642 R HA 0.063 4.404 4.340 0.000 0.000 0.204 642 R C -0.112 176.198 176.300 0.018 0.000 0.954 642 R CA 0.528 56.639 56.100 0.018 0.000 1.066 642 R CB -0.002 30.310 30.300 0.021 0.000 0.991 642 R HN 0.403 nan 8.270 nan 0.000 0.486 643 D N -1.453 118.957 120.400 0.016 0.000 3.068 643 D HA -0.111 4.530 4.640 0.000 0.000 0.218 643 D C -0.025 176.288 176.300 0.021 0.000 1.145 643 D CA 1.240 55.251 54.000 0.019 0.000 0.896 643 D CB -1.060 39.750 40.800 0.018 0.000 1.105 643 D HN 0.436 nan 8.370 nan 0.000 0.423 644 G N 0.056 108.869 108.800 0.021 0.000 2.503 644 G HA2 0.503 4.464 3.960 0.000 0.000 0.257 644 G HA3 0.503 4.464 3.960 0.000 0.000 0.257 644 G C 0.087 175.004 174.900 0.029 0.000 1.214 644 G CA -0.558 44.555 45.100 0.023 0.000 0.839 644 G HN 0.193 nan 8.290 nan 0.000 0.559 645 R N 2.126 122.645 120.500 0.033 0.000 2.587 645 R HA 0.243 4.583 4.340 0.000 0.000 0.283 645 R C -2.332 173.997 176.300 0.048 0.000 1.472 645 R CA -1.239 54.889 56.100 0.048 0.000 1.578 645 R CB 1.629 31.952 30.300 0.037 0.000 1.130 645 R HN 0.452 nan 8.270 nan 0.000 0.602 646 P HA 0.158 nan 4.420 nan 0.000 0.274 646 P C -0.280 177.047 177.300 0.045 0.000 1.237 646 P CA -0.218 62.901 63.100 0.032 0.000 0.793 646 P CB 1.225 32.934 31.700 0.015 0.000 0.977 647 I N 1.034 121.605 120.570 0.002 0.000 2.321 647 I HA 0.204 4.374 4.170 0.000 0.000 0.291 647 I C -0.037 176.053 176.117 -0.044 0.000 0.998 647 I CA -0.826 60.466 61.300 -0.012 0.000 1.227 647 I CB 1.464 39.439 38.000 -0.041 0.000 1.368 647 I HN -0.021 nan 8.210 nan 0.000 0.466 648 V N 7.801 127.715 119.914 -0.000 0.000 2.370 648 V HA 0.403 4.523 4.120 0.000 0.000 0.283 648 V C 0.127 176.198 176.094 -0.037 0.000 1.023 648 V CA -0.500 61.789 62.300 -0.019 0.000 0.857 648 V CB 1.614 33.465 31.823 0.047 0.000 0.985 648 V HN 0.482 nan 8.190 nan 0.000 0.443 649 I N 5.898 126.408 120.570 -0.100 0.000 2.304 649 I HA 0.513 4.683 4.170 0.000 0.000 0.291 649 I C 0.208 176.349 176.117 0.041 0.000 1.018 649 I CA -0.063 61.213 61.300 -0.040 0.000 1.260 649 I CB 0.785 38.733 38.000 -0.086 0.000 1.390 649 I HN 0.863 nan 8.210 nan 0.000 0.475 650 C N 2.437 121.768 119.300 0.052 0.000 3.285 650 C HA 0.552 5.012 4.460 0.000 0.000 0.320 650 C C -0.380 174.641 174.990 0.051 0.000 1.411 650 C CA -1.248 57.806 59.018 0.059 0.000 1.429 650 C CB 0.970 28.738 27.740 0.046 0.000 1.812 650 C HN 0.722 nan 8.230 nan 0.000 0.454 651 N N 0.524 119.250 118.700 0.043 0.000 2.525 651 N HA 0.311 5.051 4.740 0.000 0.000 0.271 651 N C -0.625 174.900 175.510 0.024 0.000 1.194 651 N CA -0.140 52.928 53.050 0.031 0.000 0.964 651 N CB 0.434 38.934 38.487 0.022 0.000 1.126 651 N HN 0.720 nan 8.380 nan 0.000 0.452 652 E N 0.513 120.724 120.200 0.018 0.000 2.820 652 E HA -0.079 4.271 4.350 0.000 0.000 0.251 652 E C 0.962 177.570 176.600 0.014 0.000 0.944 652 E CA 0.997 57.406 56.400 0.014 0.000 0.955 652 E CB -0.029 29.677 29.700 0.009 0.000 0.904 652 E HN 0.849 nan 8.360 nan 0.000 0.513 653 G N 3.376 112.185 108.800 0.016 0.000 2.195 653 G HA2 -0.225 3.736 3.960 0.000 0.000 0.246 653 G HA3 -0.225 3.736 3.960 0.000 0.000 0.246 653 G C -0.215 174.696 174.900 0.017 0.000 0.984 653 G CA -0.035 45.074 45.100 0.015 0.000 0.633 653 G HN 0.558 nan 8.290 nan 0.000 0.525 654 D N 0.837 121.250 120.400 0.021 0.000 2.175 654 D HA 0.655 5.296 4.640 0.000 0.000 0.248 654 D C 0.350 176.667 176.300 0.028 0.000 1.047 654 D CA 0.692 54.704 54.000 0.020 0.000 0.883 654 D CB 1.504 42.315 40.800 0.018 0.000 1.180 654 D HN 0.646 nan 8.370 nan 0.000 0.438 655 A N 3.282 126.115 122.820 0.022 0.000 2.322 655 A HA 0.272 4.592 4.320 0.000 0.000 0.327 655 A C 0.889 178.473 177.584 -0.001 0.000 1.394 655 A CA -0.465 51.588 52.037 0.027 0.000 0.921 655 A CB -0.084 18.932 19.000 0.026 0.000 1.153 655 A HN 0.468 nan 8.150 nan 0.000 0.523 656 I N 1.856 122.418 120.570 -0.014 0.000 2.585 656 I HA 0.130 4.300 4.170 0.000 0.000 0.254 656 I C 0.597 176.645 176.117 -0.115 0.000 1.129 656 I CA 1.245 62.516 61.300 -0.048 0.000 1.455 656 I CB -0.558 37.422 38.000 -0.034 0.000 1.111 656 I HN 0.477 nan 8.210 nan 0.000 0.433 657 I N -0.012 120.418 120.570 -0.233 0.000 2.465 657 I HA 0.155 4.325 4.170 0.000 0.000 0.291 657 I C 0.607 176.571 176.117 -0.256 0.000 1.014 657 I CA -0.578 60.500 61.300 -0.371 0.000 1.093 657 I CB 2.163 39.682 38.000 -0.802 0.000 1.267 657 I HN -0.112 nan 8.210 nan 0.000 0.431 658 S N 3.680 119.310 115.700 -0.118 0.000 2.558 658 S HA -0.033 4.437 4.470 0.000 0.000 0.291 658 S C 1.090 175.736 174.600 0.077 0.000 1.306 658 S CA 0.013 58.205 58.200 -0.013 0.000 1.056 658 S CB 0.290 63.484 63.200 -0.010 0.000 0.836 658 S HN 0.629 nan 8.310 nan 0.000 0.504 659 N N 2.694 121.463 118.700 0.114 0.000 2.573 659 N HA -0.035 4.705 4.740 0.000 0.000 0.187 659 N C 0.722 176.291 175.510 0.098 0.000 1.107 659 N CA 0.571 53.707 53.050 0.144 0.000 0.918 659 N CB -0.249 38.285 38.487 0.079 0.000 0.966 659 N HN 0.585 nan 8.380 nan 0.000 0.448 660 D N 0.223 120.664 120.400 0.069 0.000 2.219 660 D HA -0.031 4.610 4.640 0.000 0.000 0.205 660 D C 0.002 176.337 176.300 0.059 0.000 0.970 660 D CA 1.187 55.215 54.000 0.048 0.000 0.851 660 D CB 0.281 41.098 40.800 0.029 0.000 0.943 660 D HN 0.363 nan 8.370 nan 0.000 0.488 661 K N -0.278 120.177 120.400 0.091 0.000 2.371 661 K HA 0.553 4.874 4.320 0.000 0.000 0.251 661 K C -0.949 175.773 176.600 0.202 0.000 0.934 661 K CA -0.805 55.539 56.287 0.096 0.000 0.798 661 K CB 3.340 35.867 32.500 0.045 0.000 1.204 661 K HN -0.316 nan 8.250 nan 0.000 0.427 662 V N 4.332 124.330 119.914 0.141 0.000 2.439 662 V HA 0.360 4.480 4.120 0.000 0.000 0.282 662 V C -0.318 175.878 176.094 0.171 0.000 1.039 662 V CA -0.021 62.338 62.300 0.097 0.000 0.913 662 V CB 0.687 32.536 31.823 0.043 0.000 0.983 662 V HN 0.910 nan 8.190 nan 0.000 0.460 663 H N 1.607 120.673 119.070 -0.007 0.000 3.024 663 H HA 0.392 4.948 4.556 0.000 0.000 0.324 663 H C -1.367 173.953 175.328 -0.013 0.000 1.347 663 H CA -0.801 55.241 56.048 -0.010 0.000 1.182 663 H CB 1.532 31.288 29.762 -0.010 0.000 1.889 663 H HN 0.393 nan 8.280 nan 0.000 0.528 664 T N 2.217 116.749 114.554 -0.036 0.000 2.829 664 T HA 0.456 4.807 4.350 0.000 0.000 0.282 664 T C 0.244 174.934 174.700 -0.016 0.000 0.990 664 T CA -0.351 61.694 62.100 -0.092 0.000 1.028 664 T CB 1.240 70.083 68.868 -0.041 0.000 0.951 664 T HN 0.729 nan 8.240 nan 0.000 0.460 665 T N 1.143 115.667 114.554 -0.050 0.000 2.856 665 T HA 0.721 5.071 4.350 0.000 0.000 0.283 665 T C -0.759 173.939 174.700 -0.003 0.000 1.008 665 T CA -0.937 61.174 62.100 0.019 0.000 0.997 665 T CB 0.511 69.405 68.868 0.043 0.000 0.992 665 T HN 0.404 nan 8.240 nan 0.000 0.454 666 L N 2.894 124.120 121.223 0.005 0.000 2.377 666 L HA 0.464 4.804 4.340 0.000 0.000 0.270 666 L C 0.046 176.926 176.870 0.017 0.000 0.991 666 L CA -0.732 54.111 54.840 0.004 0.000 0.851 666 L CB 1.515 43.573 42.059 -0.002 0.000 1.218 666 L HN 0.738 nan 8.230 nan 0.000 0.420 667 E N 2.869 123.080 120.200 0.018 0.000 2.249 667 E HA 0.486 4.836 4.350 0.000 0.000 0.280 667 E C -0.646 175.969 176.600 0.024 0.000 1.016 667 E CA -0.552 55.862 56.400 0.024 0.000 0.830 667 E CB 2.431 32.142 29.700 0.019 0.000 1.081 667 E HN 0.359 nan 8.360 nan 0.000 0.395 668 V N 0.126 120.059 119.914 0.031 0.000 2.823 668 V HA 0.559 4.679 4.120 0.000 0.000 0.312 668 V C -2.723 173.382 176.094 0.018 0.000 1.072 668 V CA -3.198 59.118 62.300 0.027 0.000 0.937 668 V CB 1.513 33.362 31.823 0.043 0.000 1.013 668 V HN 0.445 nan 8.190 nan 0.000 0.430 669 P HA 0.127 nan 4.420 nan 0.000 0.267 669 P C -0.452 176.847 177.300 -0.001 0.000 1.200 669 P CA 0.181 63.281 63.100 -0.000 0.000 0.772 669 P CB 0.384 32.079 31.700 -0.009 0.000 0.855 670 E N 1.071 121.269 120.200 -0.003 0.000 2.289 670 E HA 0.249 4.599 4.350 0.000 0.000 0.278 670 E C -0.262 176.326 176.600 -0.020 0.000 1.032 670 E CA -0.121 56.274 56.400 -0.007 0.000 0.854 670 E CB 0.560 30.256 29.700 -0.005 0.000 1.046 670 E HN 0.322 nan 8.360 nan 0.000 0.409 671 T N 1.912 116.448 114.554 -0.030 0.000 2.724 671 T HA 0.321 4.671 4.350 0.000 0.000 0.274 671 T C -0.611 174.057 174.700 -0.052 0.000 0.984 671 T CA -0.630 61.444 62.100 -0.044 0.000 1.024 671 T CB 1.019 69.853 68.868 -0.057 0.000 1.320 671 T HN 0.238 nan 8.240 nan 0.000 0.555 672 V N 3.522 123.400 119.914 -0.060 0.000 2.788 672 V HA 0.039 4.159 4.120 0.000 0.000 0.307 672 V C 1.608 177.627 176.094 -0.125 0.000 1.069 672 V CA 0.667 62.925 62.300 -0.070 0.000 1.173 672 V CB 0.554 32.341 31.823 -0.060 0.000 0.925 672 V HN 1.049 nan 8.190 nan 0.000 0.492 673 D N 3.389 123.707 120.400 -0.138 0.000 2.133 673 D HA -0.236 4.405 4.640 0.000 0.000 0.192 673 D C 1.747 177.644 176.300 -0.671 0.000 1.001 673 D CA 2.172 56.023 54.000 -0.248 0.000 0.844 673 D CB -0.771 39.989 40.800 -0.067 0.000 0.944 673 D HN 0.763 nan 8.370 nan 0.000 0.447 674 C N -0.811 118.092 119.300 -0.662 0.000 2.539 674 C HA 0.368 4.828 4.460 0.000 0.000 0.271 674 C C 2.292 177.132 174.990 -0.249 0.000 1.412 674 C CA -0.544 57.994 59.018 -0.801 0.000 1.729 674 C CB -1.657 25.901 27.740 -0.303 0.000 1.739 674 C HN 0.308 nan 8.230 nan 0.000 0.570 675 L N -0.130 120.990 121.223 -0.172 0.000 2.638 675 L HA 0.137 4.478 4.340 0.000 0.000 0.232 675 L C 2.686 179.492 176.870 -0.106 0.000 1.099 675 L CA 0.255 55.047 54.840 -0.080 0.000 0.883 675 L CB -0.607 41.394 42.059 -0.098 0.000 1.136 675 L HN 0.215 nan 8.230 nan 0.000 0.492 676 Q N 1.356 121.093 119.800 -0.104 0.000 2.181 676 Q HA -0.147 4.193 4.340 0.000 0.000 0.205 676 Q C 2.118 178.115 176.000 -0.005 0.000 0.980 676 Q CA 1.942 57.714 55.803 -0.051 0.000 0.862 676 Q CB -0.425 28.293 28.738 -0.034 0.000 0.905 676 Q HN 0.419 nan 8.270 nan 0.000 0.429 677 G N -0.105 108.737 108.800 0.070 0.000 2.448 677 G HA2 -0.207 3.754 3.960 0.000 0.000 0.219 677 G HA3 -0.207 3.754 3.960 0.000 0.000 0.219 677 G C 1.238 176.159 174.900 0.036 0.000 1.127 677 G CA 0.783 45.984 45.100 0.170 0.000 0.766 677 G HN 0.403 nan 8.290 nan 0.000 0.552 678 L N -0.294 120.741 121.223 -0.314 0.000 2.131 678 L HA 0.015 4.355 4.340 0.000 0.000 0.210 678 L C 2.736 179.527 176.870 -0.132 0.000 1.092 678 L CA 0.614 55.213 54.840 -0.402 0.000 0.759 678 L CB -0.231 41.503 42.059 -0.542 0.000 0.903 678 L HN 0.216 nan 8.230 nan 0.000 0.435 679 L N -1.160 120.016 121.223 -0.078 0.000 2.202 679 L HA -0.022 4.318 4.340 0.000 0.000 0.205 679 L C 1.967 178.861 176.870 0.040 0.000 1.083 679 L CA 0.454 55.281 54.840 -0.021 0.000 0.790 679 L CB -0.491 41.556 42.059 -0.019 0.000 0.942 679 L HN 0.226 nan 8.230 nan 0.000 0.452 680 N N -0.030 118.715 118.700 0.075 0.000 2.381 680 N HA -0.130 4.610 4.740 0.000 0.000 0.182 680 N C 1.663 177.295 175.510 0.202 0.000 1.025 680 N CA 0.693 53.848 53.050 0.175 0.000 0.888 680 N CB -0.146 38.457 38.487 0.193 0.000 0.965 680 N HN 0.080 nan 8.380 nan 0.000 0.438 681 V N 0.977 120.965 119.914 0.123 0.000 2.719 681 V HA -0.051 4.070 4.120 0.000 0.000 0.252 681 V C 1.749 177.890 176.094 0.079 0.000 1.065 681 V CA 0.638 62.999 62.300 0.102 0.000 1.086 681 V CB -0.252 31.643 31.823 0.120 0.000 0.700 681 V HN 0.105 nan 8.190 nan 0.000 0.467 682 I N 1.342 121.948 120.570 0.059 0.000 2.163 682 I HA -0.119 4.051 4.170 0.000 0.000 0.243 682 I C 0.085 176.220 176.117 0.031 0.000 1.085 682 I CA 1.764 63.073 61.300 0.014 0.000 1.347 682 I CB -2.954 35.028 38.000 -0.030 0.000 1.044 682 I HN 0.363 nan 8.210 nan 0.000 0.408 683 P HA -0.109 nan 4.420 nan 0.000 0.218 683 P C 2.139 179.493 177.300 0.089 0.000 1.149 683 P CA 0.974 64.117 63.100 0.072 0.000 0.817 683 P CB 0.003 31.743 31.700 0.066 0.000 0.785 684 L N -0.532 120.750 121.223 0.099 0.000 2.093 684 L HA -0.129 4.211 4.340 0.000 0.000 0.208 684 L C 2.334 179.248 176.870 0.073 0.000 1.085 684 L CA 1.899 56.793 54.840 0.090 0.000 0.755 684 L CB -1.570 40.556 42.059 0.113 0.000 0.904 684 L HN 0.122 nan 8.230 nan 0.000 0.435 685 Q N -0.489 119.343 119.800 0.054 0.000 2.050 685 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 685 Q C 2.355 178.416 176.000 0.102 0.000 0.980 685 Q CA 1.240 57.071 55.803 0.046 0.000 0.840 685 Q CB -0.141 28.601 28.738 0.007 0.000 0.898 685 Q HN 0.439 nan 8.270 nan 0.000 0.424 686 L N 0.161 121.462 121.223 0.130 0.000 2.046 686 L HA -0.193 4.147 4.340 0.000 0.000 0.208 686 L C 2.325 179.413 176.870 0.363 0.000 1.077 686 L CA 0.923 55.932 54.840 0.281 0.000 0.747 686 L CB -0.385 41.841 42.059 0.280 0.000 0.896 686 L HN 0.248 nan 8.230 nan 0.000 0.432 687 I N -0.220 120.489 120.570 0.231 0.000 2.179 687 I HA -0.326 3.844 4.170 0.000 0.000 0.242 687 I C 2.840 179.051 176.117 0.157 0.000 1.088 687 I CA 1.700 63.117 61.300 0.196 0.000 1.357 687 I CB -0.356 37.712 38.000 0.113 0.000 1.051 687 I HN 0.360 nan 8.210 nan 0.000 0.409 688 S N 0.334 116.101 115.700 0.112 0.000 2.383 688 S HA -0.304 4.166 4.470 0.000 0.000 0.229 688 S C 2.113 176.734 174.600 0.035 0.000 1.030 688 S CA 1.335 59.574 58.200 0.065 0.000 1.002 688 S CB -0.994 62.237 63.200 0.052 0.000 0.829 688 S HN 0.531 nan 8.310 nan 0.000 0.467 689 Y N 1.095 121.354 120.300 -0.068 0.000 2.089 689 Y HA -0.042 4.508 4.550 0.000 0.000 0.282 689 Y C 1.988 177.710 175.900 -0.296 0.000 1.139 689 Y CA 1.261 59.224 58.100 -0.229 0.000 1.123 689 Y CB -0.882 37.399 38.460 -0.300 0.000 0.980 689 Y HN 0.297 nan 8.280 nan 0.000 0.493 690 W N 0.155 121.393 121.300 -0.104 0.000 2.402 690 W HA -0.104 4.557 4.660 0.001 0.000 0.286 690 W C 2.294 178.725 176.519 -0.147 0.000 1.221 690 W CA 0.904 58.144 57.345 -0.174 0.000 1.257 690 W CB -0.394 29.072 29.460 0.010 0.000 1.120 690 W HN 0.078 nan 8.180 nan 0.000 0.551 691 L N -0.136 121.139 121.223 0.086 0.000 2.046 691 L HA -0.237 4.103 4.340 0.000 0.000 0.208 691 L C 2.650 179.486 176.870 -0.056 0.000 1.077 691 L CA 1.387 56.246 54.840 0.032 0.000 0.747 691 L CB -1.079 40.999 42.059 0.031 0.000 0.896 691 L HN 0.019 nan 8.230 nan 0.000 0.432 692 A N -0.449 122.274 122.820 -0.162 0.000 1.873 692 A HA -0.146 4.174 4.320 0.000 0.000 0.215 692 A C 2.305 179.727 177.584 -0.271 0.000 1.186 692 A CA 1.670 53.556 52.037 -0.252 0.000 0.616 692 A CB -0.860 17.939 19.000 -0.336 0.000 0.823 692 A HN 0.169 nan 8.150 nan 0.000 0.442 693 V N 1.409 121.090 119.914 -0.388 0.000 2.282 693 V HA -0.306 3.814 4.120 0.000 0.000 0.249 693 V C 2.101 178.155 176.094 -0.067 0.000 1.057 693 V CA 2.260 64.391 62.300 -0.282 0.000 1.032 693 V CB -1.090 30.457 31.823 -0.460 0.000 0.645 693 V HN 0.582 nan 8.190 nan 0.000 0.447 694 N N 0.155 118.858 118.700 0.004 0.000 2.443 694 N HA -0.114 4.626 4.740 0.000 0.000 0.184 694 N C 1.720 177.234 175.510 0.006 0.000 1.037 694 N CA 0.992 54.066 53.050 0.040 0.000 0.896 694 N CB -0.301 38.231 38.487 0.074 0.000 0.959 694 N HN 0.529 nan 8.380 nan 0.000 0.442 695 R N -0.919 119.563 120.500 -0.029 0.000 2.362 695 R HA 0.209 4.549 4.340 0.000 0.000 0.227 695 R C 0.843 177.120 176.300 -0.038 0.000 0.905 695 R CA 0.457 56.541 56.100 -0.027 0.000 1.067 695 R CB 0.561 30.841 30.300 -0.034 0.000 1.078 695 R HN 0.184 nan 8.270 nan 0.000 0.516 696 G N 1.299 110.068 108.800 -0.052 0.000 2.175 696 G HA2 -0.255 3.706 3.960 0.000 0.000 0.244 696 G HA3 -0.255 3.706 3.960 0.000 0.000 0.244 696 G C 0.114 174.972 174.900 -0.071 0.000 0.982 696 G CA -0.356 44.720 45.100 -0.040 0.000 0.641 696 G HN 0.123 nan 8.290 nan 0.000 0.527 697 I N 1.720 122.203 120.570 -0.146 0.000 2.648 697 I HA 0.297 4.468 4.170 0.000 0.000 0.284 697 I C 0.485 176.488 176.117 -0.189 0.000 1.153 697 I CA -0.271 60.901 61.300 -0.215 0.000 1.426 697 I CB 0.858 38.600 38.000 -0.430 0.000 1.381 697 I HN 0.142 nan 8.210 nan 0.000 0.571 698 D N 5.229 125.557 120.400 -0.120 0.000 2.347 698 D HA 0.137 4.777 4.640 0.000 0.000 0.235 698 D C 0.963 177.168 176.300 -0.158 0.000 1.149 698 D CA -0.365 53.590 54.000 -0.076 0.000 0.850 698 D CB 1.155 41.986 40.800 0.053 0.000 1.061 698 D HN 0.323 nan 8.370 nan 0.000 0.487 699 V N 0.796 120.515 119.914 -0.326 0.000 2.970 699 V HA 0.042 4.163 4.120 0.000 0.000 0.260 699 V C 0.590 176.636 176.094 -0.082 0.000 1.100 699 V CA 0.676 62.834 62.300 -0.237 0.000 1.122 699 V CB -0.416 31.253 31.823 -0.257 0.000 0.721 699 V HN 0.285 nan 8.190 nan 0.000 0.483 700 D N 0.000 120.398 120.400 -0.003 0.000 6.856 700 D HA 0.000 4.640 4.640 0.000 0.000 0.175 700 D CA 0.000 54.062 54.000 0.103 0.000 0.868 700 D CB 0.000 40.960 40.800 0.266 0.000 0.688 700 D HN 0.000 nan 8.370 nan 0.000 0.683