REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2poc_1_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 0.000 177.034 177.300 -0.444 0.000 1.155 349 P CA 0.000 62.859 63.100 -0.401 0.000 0.800 349 P CB 0.000 31.327 31.700 -0.621 0.000 0.726 350 Y N 1.483 121.676 120.300 -0.179 0.000 2.310 350 Y HA 0.350 4.900 4.550 0.000 0.000 0.326 350 Y C 1.967 177.751 175.900 -0.194 0.000 1.151 350 Y CA -0.497 57.490 58.100 -0.189 0.000 1.195 350 Y CB 1.334 39.666 38.460 -0.212 0.000 1.210 350 Y HN -0.198 nan 8.280 nan 0.000 0.483 351 K N 1.138 121.541 120.400 0.005 0.000 2.103 351 K HA -0.101 4.219 4.320 0.000 0.000 0.207 351 K C -0.372 175.985 176.600 -0.405 0.000 1.048 351 K CA 1.417 57.598 56.287 -0.177 0.000 0.930 351 K CB -0.135 32.320 32.500 -0.075 0.000 0.716 351 K HN 0.715 nan 8.250 nan 0.000 0.444 352 H N -3.015 116.077 119.070 0.036 0.000 2.980 352 H HA 0.184 4.740 4.556 0.000 0.000 0.367 352 H C -0.037 175.254 175.328 -0.063 0.000 1.206 352 H CA -0.816 55.258 56.048 0.043 0.000 1.126 352 H CB 1.150 31.015 29.762 0.172 0.000 1.838 352 H HN -0.195 nan 8.280 nan 0.000 0.552 353 F N 0.338 120.365 119.950 0.129 0.000 2.171 353 F HA -0.214 4.313 4.527 0.000 0.000 0.300 353 F C 2.628 178.399 175.800 -0.049 0.000 1.090 353 F CA 1.411 59.423 58.000 0.020 0.000 1.293 353 F CB -0.090 38.926 39.000 0.027 0.000 1.013 353 F HN 0.548 nan 8.300 nan 0.000 0.486 354 M N -0.057 119.630 119.600 0.145 0.000 2.080 354 M HA -0.302 4.178 4.480 0.000 0.000 0.260 354 M C 2.408 178.577 176.300 -0.217 0.000 1.068 354 M CA 1.870 57.164 55.300 -0.010 0.000 1.109 354 M CB -0.381 32.232 32.600 0.022 0.000 1.342 354 M HN 0.221 nan 8.290 nan 0.000 0.405 355 Q N 0.348 119.900 119.800 -0.414 0.000 2.096 355 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 355 Q C 2.037 177.806 176.000 -0.385 0.000 0.982 355 Q CA 2.211 57.687 55.803 -0.545 0.000 0.850 355 Q CB -0.162 28.231 28.738 -0.575 0.000 0.901 355 Q HN 0.561 nan 8.270 nan 0.000 0.422 356 K N 0.262 120.310 120.400 -0.587 0.000 2.032 356 K HA -0.215 4.105 4.320 0.000 0.000 0.209 356 K C 1.725 178.056 176.600 -0.449 0.000 1.048 356 K CA 1.854 57.533 56.287 -1.013 0.000 0.927 356 K CB 0.018 32.118 32.500 -0.666 0.000 0.712 356 K HN 0.245 nan 8.250 nan 0.000 0.441 357 E N 0.430 120.506 120.200 -0.207 0.000 2.106 357 E HA -0.141 4.209 4.350 0.000 0.000 0.192 357 E C 2.025 178.572 176.600 -0.089 0.000 0.984 357 E CA 1.288 57.636 56.400 -0.088 0.000 0.806 357 E CB -0.038 29.653 29.700 -0.015 0.000 0.750 357 E HN 0.355 nan 8.360 nan 0.000 0.458 358 I N 0.070 120.569 120.570 -0.119 0.000 2.179 358 I HA -0.249 3.921 4.170 0.000 0.000 0.242 358 I C 1.762 177.762 176.117 -0.195 0.000 1.088 358 I CA 1.151 62.361 61.300 -0.150 0.000 1.357 358 I CB -0.186 37.696 38.000 -0.198 0.000 1.051 358 I HN 0.072 nan 8.210 nan 0.000 0.409 359 F N 0.723 120.560 119.950 -0.188 0.000 2.502 359 F HA -0.118 4.409 4.527 0.000 0.000 0.298 359 F C 2.412 178.163 175.800 -0.082 0.000 1.111 359 F CA 0.969 58.905 58.000 -0.107 0.000 1.445 359 F CB -0.283 38.685 39.000 -0.054 0.000 1.081 359 F HN 0.114 nan 8.300 nan 0.000 0.558 360 E N 0.081 120.285 120.200 0.006 0.000 2.482 360 E HA -0.158 4.192 4.350 0.000 0.000 0.196 360 E C 1.787 178.395 176.600 0.014 0.000 1.047 360 E CA 0.258 56.665 56.400 0.011 0.000 0.869 360 E CB 0.019 29.708 29.700 -0.018 0.000 0.836 360 E HN 0.513 nan 8.360 nan 0.000 0.520 361 Q N -0.010 119.781 119.800 -0.015 0.000 2.181 361 Q HA -0.124 4.216 4.340 0.000 0.000 0.205 361 Q C -0.862 175.144 176.000 0.010 0.000 0.980 361 Q CA 1.464 57.261 55.803 -0.011 0.000 0.862 361 Q CB -0.556 28.158 28.738 -0.041 0.000 0.905 361 Q HN 0.367 nan 8.270 nan 0.000 0.429 362 P HA -0.166 nan 4.420 nan 0.000 0.215 362 P C 0.432 177.771 177.300 0.065 0.000 1.153 362 P CA 1.330 64.447 63.100 0.028 0.000 0.853 362 P CB 0.027 31.737 31.700 0.017 0.000 0.788 363 D N -1.198 119.234 120.400 0.053 0.000 2.137 363 D HA -0.087 4.553 4.640 0.000 0.000 0.202 363 D C 2.126 178.500 176.300 0.124 0.000 0.970 363 D CA 1.589 55.633 54.000 0.073 0.000 0.837 363 D CB -0.559 40.266 40.800 0.040 0.000 0.981 363 D HN 0.218 nan 8.370 nan 0.000 0.475 364 S N 1.053 116.804 115.700 0.085 0.000 2.383 364 S HA -0.046 4.424 4.470 0.000 0.000 0.227 364 S C 2.229 176.882 174.600 0.088 0.000 1.026 364 S CA 1.083 59.331 58.200 0.081 0.000 0.981 364 S CB -0.271 62.960 63.200 0.051 0.000 0.818 364 S HN 0.211 nan 8.310 nan 0.000 0.472 365 A N 1.347 124.215 122.820 0.079 0.000 1.902 365 A HA 0.038 4.358 4.320 0.000 0.000 0.217 365 A C 1.976 179.626 177.584 0.110 0.000 1.181 365 A CA 1.493 53.568 52.037 0.063 0.000 0.623 365 A CB -1.159 17.860 19.000 0.030 0.000 0.818 365 A HN 0.559 nan 8.150 nan 0.000 0.443 366 F N 1.355 121.318 119.950 0.022 0.000 2.134 366 F HA -0.199 4.328 4.527 0.000 0.000 0.299 366 F C 2.071 177.905 175.800 0.058 0.000 1.097 366 F CA 2.003 60.031 58.000 0.048 0.000 1.264 366 F CB -0.181 38.839 39.000 0.032 0.000 1.001 366 F HN 0.208 nan 8.300 nan 0.000 0.479 367 N N -0.232 118.623 118.700 0.258 0.000 2.166 367 N HA -0.146 4.595 4.740 0.000 0.000 0.186 367 N C 1.813 177.354 175.510 0.052 0.000 1.019 367 N CA 1.906 55.053 53.050 0.162 0.000 0.856 367 N CB -0.925 37.650 38.487 0.146 0.000 0.993 367 N HN 0.275 nan 8.380 nan 0.000 0.426 368 T N 1.117 115.694 114.554 0.038 0.000 2.788 368 T HA -0.029 4.321 4.350 0.000 0.000 0.268 368 T C 1.875 176.558 174.700 -0.029 0.000 1.044 368 T CA 1.028 63.135 62.100 0.012 0.000 1.139 368 T CB -0.046 68.832 68.868 0.017 0.000 0.867 368 T HN 0.264 nan 8.240 nan 0.000 0.454 369 M N 0.138 119.695 119.600 -0.070 0.000 2.514 369 M HA 0.159 4.639 4.480 0.000 0.000 0.258 369 M C 1.054 177.240 176.300 -0.190 0.000 1.119 369 M CA 0.025 55.254 55.300 -0.118 0.000 1.111 369 M CB 0.045 32.604 32.600 -0.069 0.000 1.390 369 M HN -0.013 nan 8.290 nan 0.000 0.475 370 R N 1.314 121.690 120.500 -0.205 0.000 2.502 370 R HA 0.106 4.446 4.340 0.000 0.000 0.292 370 R C 0.958 177.195 176.300 -0.104 0.000 0.998 370 R CA 1.417 57.403 56.100 -0.190 0.000 1.056 370 R CB -0.005 30.260 30.300 -0.057 0.000 0.939 370 R HN 0.464 nan 8.270 nan 0.000 0.411 371 G N 3.562 112.301 108.800 -0.103 0.000 2.184 371 G HA2 -0.343 3.617 3.960 0.000 0.000 0.264 371 G HA3 -0.343 3.617 3.960 0.000 0.000 0.264 371 G C 0.817 175.659 174.900 -0.095 0.000 0.975 371 G CA 0.626 45.684 45.100 -0.071 0.000 0.642 371 G HN 0.684 nan 8.290 nan 0.000 0.536 372 R N -0.847 119.567 120.500 -0.144 0.000 2.316 372 R HA 0.469 4.809 4.340 0.000 0.000 0.201 372 R C 0.678 176.845 176.300 -0.220 0.000 0.888 372 R CA 0.328 56.342 56.100 -0.143 0.000 1.041 372 R CB 0.699 30.933 30.300 -0.110 0.000 1.115 372 R HN 0.439 nan 8.270 nan 0.000 0.559 373 I N 1.247 121.592 120.570 -0.375 0.000 2.418 373 I HA 0.161 4.332 4.170 0.000 0.000 0.287 373 I C -1.094 174.597 176.117 -0.711 0.000 1.008 373 I CA -1.002 59.935 61.300 -0.605 0.000 1.104 373 I CB 2.004 39.432 38.000 -0.953 0.000 1.264 373 I HN -0.129 nan 8.210 nan 0.000 0.438 374 D N 6.075 126.207 120.400 -0.447 0.000 2.411 374 D HA 0.196 4.836 4.640 0.000 0.000 0.225 374 D C 0.484 176.623 176.300 -0.267 0.000 1.156 374 D CA -0.190 53.639 54.000 -0.284 0.000 0.874 374 D CB 0.595 41.318 40.800 -0.128 0.000 1.034 374 D HN 0.271 nan 8.370 nan 0.000 0.502 375 F N 2.080 122.018 119.950 -0.020 0.000 2.325 375 F HA -0.014 4.513 4.527 0.000 0.000 0.299 375 F C 2.050 177.849 175.800 -0.002 0.000 1.090 375 F CA 0.614 58.606 58.000 -0.014 0.000 1.392 375 F CB -0.149 38.842 39.000 -0.015 0.000 1.053 375 F HN 0.408 nan 8.300 nan 0.000 0.521 376 E N 0.150 120.443 120.200 0.156 0.000 2.031 376 E HA -0.160 4.191 4.350 0.000 0.000 0.193 376 E C 1.457 178.091 176.600 0.057 0.000 0.994 376 E CA 1.389 57.845 56.400 0.093 0.000 0.800 376 E CB -0.250 29.491 29.700 0.069 0.000 0.752 376 E HN 0.304 nan 8.360 nan 0.000 0.447 377 N N -0.207 118.511 118.700 0.031 0.000 2.280 377 N HA 0.052 4.793 4.740 0.000 0.000 0.192 377 N C -0.485 175.033 175.510 0.012 0.000 1.109 377 N CA 0.260 53.320 53.050 0.016 0.000 0.855 377 N CB 0.389 38.878 38.487 0.002 0.000 0.974 377 N HN 0.082 nan 8.380 nan 0.000 0.482 378 C N 1.259 120.567 119.300 0.013 0.000 3.873 378 C HA -0.120 4.340 4.460 0.000 0.000 0.302 378 C C 0.036 175.025 174.990 -0.002 0.000 1.266 378 C CA -0.337 58.689 59.018 0.014 0.000 2.185 378 C CB -2.808 24.963 27.740 0.051 0.000 1.380 378 C HN 0.047 nan 8.230 nan 0.000 0.623 379 V N 1.237 121.120 119.914 -0.052 0.000 2.531 379 V HA 0.606 4.726 4.120 0.000 0.000 0.301 379 V C 0.130 176.169 176.094 -0.092 0.000 1.034 379 V CA -0.569 61.706 62.300 -0.043 0.000 0.865 379 V CB 2.027 33.826 31.823 -0.040 0.000 0.995 379 V HN 0.284 nan 8.190 nan 0.000 0.424 380 V N 3.736 123.617 119.914 -0.055 0.000 2.439 380 V HA 0.538 4.658 4.120 0.000 0.000 0.282 380 V C 0.267 176.337 176.094 -0.040 0.000 1.039 380 V CA -0.097 62.158 62.300 -0.075 0.000 0.913 380 V CB 1.760 33.549 31.823 -0.056 0.000 0.983 380 V HN 0.973 nan 8.190 nan 0.000 0.460 381 T N 6.497 121.017 114.554 -0.057 0.000 2.906 381 T HA 0.514 4.864 4.350 0.000 0.000 0.302 381 T C -0.475 174.208 174.700 -0.028 0.000 1.002 381 T CA -0.290 61.793 62.100 -0.029 0.000 0.988 381 T CB 0.649 69.497 68.868 -0.032 0.000 0.972 381 T HN 0.369 nan 8.240 nan 0.000 0.447 382 L N 2.983 124.201 121.223 -0.009 0.000 2.272 382 L HA 0.420 4.761 4.340 0.000 0.000 0.284 382 L C 1.686 178.553 176.870 -0.005 0.000 1.045 382 L CA -0.656 54.172 54.840 -0.020 0.000 0.842 382 L CB 0.917 42.957 42.059 -0.032 0.000 1.224 382 L HN 0.860 nan 8.230 nan 0.000 0.430 383 G N 2.166 110.964 108.800 -0.003 0.000 2.432 383 G HA2 -0.190 3.771 3.960 0.000 0.000 0.219 383 G HA3 -0.190 3.771 3.960 0.000 0.000 0.219 383 G C 1.411 176.331 174.900 0.033 0.000 1.135 383 G CA 0.813 45.924 45.100 0.019 0.000 0.767 383 G HN 0.786 nan 8.290 nan 0.000 0.550 384 G N 0.398 109.194 108.800 -0.007 0.000 2.498 384 G HA2 -0.021 3.939 3.960 0.000 0.000 0.219 384 G HA3 -0.021 3.939 3.960 0.000 0.000 0.219 384 G C 1.411 176.300 174.900 -0.018 0.000 1.119 384 G CA 0.361 45.441 45.100 -0.033 0.000 0.766 384 G HN 0.453 nan 8.290 nan 0.000 0.552 385 L N -0.387 120.842 121.223 0.010 0.000 2.728 385 L HA 0.249 4.590 4.340 0.000 0.000 0.238 385 L C 2.158 179.187 176.870 0.266 0.000 1.143 385 L CA -0.292 54.591 54.840 0.073 0.000 0.937 385 L CB 0.100 42.128 42.059 -0.051 0.000 1.225 385 L HN 0.126 nan 8.230 nan 0.000 0.507 386 K N 1.645 122.175 120.400 0.217 0.000 1.976 386 K HA -0.300 4.020 4.320 0.000 0.000 0.233 386 K C 1.754 178.428 176.600 0.124 0.000 1.032 386 K CA 2.653 59.029 56.287 0.148 0.000 1.032 386 K CB -0.262 32.303 32.500 0.107 0.000 0.733 386 K HN 0.373 nan 8.250 nan 0.000 0.448 387 S N -1.388 114.341 115.700 0.048 0.000 2.786 387 S HA -0.016 4.454 4.470 0.000 0.000 0.223 387 S C 0.840 175.278 174.600 -0.269 0.000 0.956 387 S CA 0.056 58.155 58.200 -0.169 0.000 0.961 387 S CB -0.443 62.568 63.200 -0.316 0.000 0.784 387 S HN 0.516 nan 8.310 nan 0.000 0.519 388 W N 0.112 121.424 121.300 0.019 0.000 2.865 388 W HA 0.496 5.157 4.660 0.000 0.000 0.300 388 W C 1.577 178.129 176.519 0.056 0.000 1.096 388 W CA -0.641 56.721 57.345 0.028 0.000 1.524 388 W CB -0.069 29.405 29.460 0.022 0.000 0.991 388 W HN 0.188 nan 8.180 nan 0.000 0.571 389 L N 0.663 122.052 121.223 0.276 0.000 2.012 389 L HA -0.279 4.061 4.340 0.000 0.000 0.210 389 L C 2.650 179.619 176.870 0.166 0.000 1.073 389 L CA 2.100 57.077 54.840 0.228 0.000 0.748 389 L CB -1.040 41.127 42.059 0.180 0.000 0.891 389 L HN 0.030 nan 8.230 nan 0.000 0.431 390 S N -1.840 113.925 115.700 0.108 0.000 2.399 390 S HA -0.164 4.306 4.470 0.000 0.000 0.231 390 S C 1.852 176.499 174.600 0.079 0.000 1.022 390 S CA 1.601 59.844 58.200 0.071 0.000 0.983 390 S CB -0.672 62.547 63.200 0.032 0.000 0.803 390 S HN 0.378 nan 8.310 nan 0.000 0.480 391 T N 2.779 117.394 114.554 0.102 0.000 2.770 391 T HA 0.196 4.546 4.350 0.000 0.000 0.258 391 T C 1.765 176.552 174.700 0.145 0.000 1.039 391 T CA 1.212 63.379 62.100 0.112 0.000 1.143 391 T CB -0.494 68.454 68.868 0.134 0.000 0.866 391 T HN 0.353 nan 8.240 nan 0.000 0.428 392 I N 1.397 122.092 120.570 0.207 0.000 2.145 392 I HA -0.314 3.856 4.170 0.000 0.000 0.244 392 I C 2.734 178.933 176.117 0.136 0.000 1.075 392 I CA 1.617 63.038 61.300 0.202 0.000 1.332 392 I CB -0.413 37.767 38.000 0.300 0.000 1.033 392 I HN 0.196 nan 8.210 nan 0.000 0.410 393 R N 0.354 120.926 120.500 0.121 0.000 2.096 393 R HA -0.184 4.157 4.340 0.000 0.000 0.240 393 R C 1.633 177.969 176.300 0.060 0.000 1.139 393 R CA 0.994 57.140 56.100 0.078 0.000 0.952 393 R CB -0.580 29.761 30.300 0.068 0.000 0.854 393 R HN 0.134 nan 8.270 nan 0.000 0.436 394 R N 1.813 122.350 120.500 0.061 0.000 4.510 394 R HA -0.013 4.327 4.340 0.000 0.000 0.170 394 R C -0.846 175.485 176.300 0.051 0.000 1.906 394 R CA 0.063 56.192 56.100 0.048 0.000 1.492 394 R CB -0.743 29.582 30.300 0.043 0.000 1.383 394 R HN 0.425 nan 8.270 nan 0.000 0.823 395 C N -1.409 117.919 119.300 0.048 0.000 2.994 395 C HA 0.524 4.985 4.460 0.000 0.000 0.304 395 C C 1.519 176.532 174.990 0.039 0.000 1.273 395 C CA -1.316 57.732 59.018 0.050 0.000 1.537 395 C CB 2.107 29.881 27.740 0.058 0.000 2.001 395 C HN 0.735 nan 8.230 nan 0.000 0.471 396 R N 0.951 121.477 120.500 0.043 0.000 2.096 396 R HA 0.018 4.358 4.340 0.000 0.000 0.235 396 R C 0.728 177.046 176.300 0.030 0.000 1.127 396 R CA 1.868 57.989 56.100 0.035 0.000 0.968 396 R CB 0.092 30.420 30.300 0.046 0.000 0.861 396 R HN 0.899 nan 8.270 nan 0.000 0.440 397 R N -1.778 118.741 120.500 0.031 0.000 2.753 397 R HA 0.263 4.603 4.340 0.000 0.000 0.272 397 R C -1.614 174.682 176.300 -0.008 0.000 1.034 397 R CA -0.836 55.270 56.100 0.012 0.000 0.869 397 R CB 0.495 30.809 30.300 0.023 0.000 1.264 397 R HN -0.043 nan 8.270 nan 0.000 0.481 398 I N 2.179 122.715 120.570 -0.057 0.000 2.377 398 I HA 0.431 4.601 4.170 0.000 0.000 0.293 398 I C -0.452 175.577 176.117 -0.146 0.000 0.987 398 I CA -1.038 60.189 61.300 -0.121 0.000 1.185 398 I CB 1.830 39.698 38.000 -0.220 0.000 1.341 398 I HN 0.423 nan 8.210 nan 0.000 0.455 399 I N 6.836 127.305 120.570 -0.168 0.000 2.382 399 I HA 0.365 4.536 4.170 0.000 0.000 0.286 399 I C -0.429 175.486 176.117 -0.337 0.000 1.002 399 I CA -0.428 60.748 61.300 -0.207 0.000 1.135 399 I CB 1.382 39.280 38.000 -0.170 0.000 1.288 399 I HN 0.387 nan 8.210 nan 0.000 0.448 400 M N 7.288 126.695 119.600 -0.322 0.000 2.144 400 M HA 0.540 5.020 4.480 0.000 0.000 0.356 400 M C -0.720 175.367 176.300 -0.355 0.000 1.217 400 M CA -0.069 55.019 55.300 -0.354 0.000 1.087 400 M CB 1.111 33.531 32.600 -0.301 0.000 1.609 400 M HN 0.406 nan 8.290 nan 0.000 0.467 401 I N 2.751 123.025 120.570 -0.492 0.000 2.466 401 I HA 0.878 5.048 4.170 0.000 0.000 0.289 401 I C -0.375 175.623 176.117 -0.199 0.000 1.026 401 I CA -0.482 60.547 61.300 -0.452 0.000 1.078 401 I CB 1.883 39.369 38.000 -0.856 0.000 1.249 401 I HN 0.882 nan 8.210 nan 0.000 0.429 402 A N 4.522 127.327 122.820 -0.026 0.000 2.511 402 A HA 0.805 5.125 4.320 0.000 0.000 0.293 402 A C -1.720 175.899 177.584 0.059 0.000 1.098 402 A CA -0.502 51.567 52.037 0.053 0.000 0.643 402 A CB 1.334 20.376 19.000 0.069 0.000 1.302 402 A HN 0.659 nan 8.150 nan 0.000 0.446 403 C N -0.488 118.838 119.300 0.043 0.000 2.667 403 C HA 0.887 5.347 4.460 0.000 0.000 0.323 403 C C 1.495 176.472 174.990 -0.022 0.000 1.214 403 C CA 0.518 59.523 59.018 -0.022 0.000 1.721 403 C CB 0.692 28.420 27.740 -0.020 0.000 2.275 403 C HN 2.566 nan 8.230 nan 0.000 0.491 404 G N 2.219 110.957 108.800 -0.104 0.000 2.634 404 G HA2 -0.330 3.630 3.960 0.000 0.000 0.309 404 G HA3 -0.330 3.630 3.960 0.000 0.000 0.309 404 G C 0.980 175.715 174.900 -0.276 0.000 1.265 404 G CA 1.076 46.080 45.100 -0.160 0.000 0.998 404 G HN 0.784 nan 8.290 nan 0.000 0.551 405 T N 0.770 115.250 114.554 -0.124 0.000 2.867 405 T HA 0.009 4.359 4.350 0.000 0.000 0.268 405 T C 2.771 177.549 174.700 0.130 0.000 1.057 405 T CA 2.032 64.124 62.100 -0.013 0.000 1.136 405 T CB -0.340 68.569 68.868 0.067 0.000 0.874 405 T HN 0.458 nan 8.240 nan 0.000 0.466 406 S N 0.318 116.075 115.700 0.096 0.000 2.382 406 S HA -0.085 4.385 4.470 0.000 0.000 0.228 406 S C 1.667 176.328 174.600 0.100 0.000 1.027 406 S CA 0.811 59.081 58.200 0.117 0.000 0.991 406 S CB -0.398 62.852 63.200 0.085 0.000 0.823 406 S HN 0.664 nan 8.310 nan 0.000 0.469 407 Y N 1.962 122.221 120.300 -0.069 0.000 2.181 407 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 407 Y C 2.040 177.959 175.900 0.031 0.000 1.146 407 Y CA 1.824 59.880 58.100 -0.073 0.000 1.164 407 Y CB -0.681 37.695 38.460 -0.140 0.000 0.982 407 Y HN 0.448 nan 8.280 nan 0.000 0.515 408 H N -1.151 117.923 119.070 0.007 0.000 2.421 408 H HA -0.131 4.426 4.556 0.001 0.000 0.298 408 H C 2.497 177.868 175.328 0.071 0.000 1.087 408 H CA 1.144 57.165 56.048 -0.045 0.000 1.330 408 H CB -0.087 29.700 29.762 0.042 0.000 1.388 408 H HN 0.465 nan 8.280 nan 0.000 0.526 409 S N 0.007 115.882 115.700 0.290 0.000 2.423 409 S HA -0.166 4.304 4.470 0.000 0.000 0.231 409 S C 2.214 176.738 174.600 -0.126 0.000 1.014 409 S CA 1.114 59.322 58.200 0.012 0.000 0.965 409 S CB -0.647 62.518 63.200 -0.057 0.000 0.785 409 S HN 0.433 nan 8.310 nan 0.000 0.495 410 C N 1.347 120.576 119.300 -0.118 0.000 2.476 410 C HA 0.226 4.686 4.460 0.000 0.000 0.278 410 C C 2.687 177.553 174.990 -0.207 0.000 1.274 410 C CA 0.355 59.268 59.018 -0.174 0.000 1.713 410 C CB -1.579 26.041 27.740 -0.199 0.000 2.039 410 C HN 0.585 nan 8.230 nan 0.000 0.484 411 L N 1.376 122.434 121.223 -0.275 0.000 2.081 411 L HA -0.204 4.136 4.340 0.000 0.000 0.212 411 L C 2.831 179.627 176.870 -0.125 0.000 1.080 411 L CA 1.728 56.444 54.840 -0.206 0.000 0.754 411 L CB -0.795 41.124 42.059 -0.233 0.000 0.893 411 L HN 0.359 nan 8.230 nan 0.000 0.433 412 A N -0.403 122.321 122.820 -0.160 0.000 2.067 412 A HA -0.149 4.171 4.320 0.000 0.000 0.219 412 A C 2.123 179.503 177.584 -0.340 0.000 1.158 412 A CA 1.989 53.877 52.037 -0.248 0.000 0.661 412 A CB -0.587 18.168 19.000 -0.408 0.000 0.801 412 A HN 0.545 nan 8.150 nan 0.000 0.452 413 T N -4.595 109.804 114.554 -0.258 0.000 3.040 413 T HA 0.202 4.552 4.350 0.000 0.000 0.266 413 T C 1.545 176.302 174.700 0.096 0.000 1.005 413 T CA 0.293 62.325 62.100 -0.113 0.000 0.906 413 T CB -0.037 68.789 68.868 -0.069 0.000 1.082 413 T HN 0.412 nan 8.240 nan 0.000 0.531 414 R N 1.522 122.034 120.500 0.021 0.000 2.083 414 R HA -0.110 4.231 4.340 0.000 0.000 0.237 414 R C 2.514 178.861 176.300 0.078 0.000 1.137 414 R CA 1.845 57.962 56.100 0.028 0.000 0.951 414 R CB -0.618 29.655 30.300 -0.045 0.000 0.851 414 R HN 0.399 nan 8.270 nan 0.000 0.434 415 S N 0.184 115.918 115.700 0.057 0.000 2.356 415 S HA -0.152 4.318 4.470 0.000 0.000 0.223 415 S C 1.891 176.549 174.600 0.096 0.000 1.032 415 S CA 1.319 59.542 58.200 0.037 0.000 1.005 415 S CB -0.238 62.927 63.200 -0.059 0.000 0.867 415 S HN 0.386 nan 8.310 nan 0.000 0.449 416 I N 0.592 121.248 120.570 0.143 0.000 2.394 416 I HA 0.054 4.224 4.170 0.000 0.000 0.251 416 I C 1.670 177.777 176.117 -0.017 0.000 1.136 416 I CA 1.129 62.469 61.300 0.068 0.000 1.425 416 I CB -0.518 37.489 38.000 0.013 0.000 1.079 416 I HN 0.307 nan 8.210 nan 0.000 0.425 417 F N 1.210 121.121 119.950 -0.064 0.000 2.095 417 F HA -0.224 4.303 4.527 0.000 0.000 0.298 417 F C 2.483 178.236 175.800 -0.080 0.000 1.104 417 F CA 2.032 59.965 58.000 -0.110 0.000 1.232 417 F CB -0.489 38.414 39.000 -0.160 0.000 0.987 417 F HN 0.120 nan 8.300 nan 0.000 0.475 418 E N -0.315 119.969 120.200 0.139 0.000 2.051 418 E HA -0.273 4.078 4.350 0.000 0.000 0.192 418 E C 2.154 178.779 176.600 0.042 0.000 0.991 418 E CA 1.431 57.869 56.400 0.064 0.000 0.799 418 E CB -0.307 29.413 29.700 0.033 0.000 0.748 418 E HN 0.496 nan 8.360 nan 0.000 0.449 419 E N 0.862 121.086 120.200 0.040 0.000 2.031 419 E HA -0.198 4.152 4.350 0.000 0.000 0.193 419 E C 2.143 178.760 176.600 0.028 0.000 0.994 419 E CA 0.883 57.303 56.400 0.034 0.000 0.800 419 E CB 0.021 29.750 29.700 0.049 0.000 0.752 419 E HN 0.209 nan 8.360 nan 0.000 0.447 420 L N 0.197 121.426 121.223 0.011 0.000 2.109 420 L HA -0.078 4.263 4.340 0.000 0.000 0.207 420 L C 2.770 179.656 176.870 0.026 0.000 1.086 420 L CA 1.596 56.446 54.840 0.017 0.000 0.760 420 L CB -0.299 41.733 42.059 -0.045 0.000 0.910 420 L HN 0.350 nan 8.230 nan 0.000 0.437 421 T N -4.990 109.574 114.554 0.018 0.000 3.015 421 T HA 0.051 4.401 4.350 0.000 0.000 0.250 421 T C 0.812 175.528 174.700 0.027 0.000 1.057 421 T CA 0.031 62.147 62.100 0.026 0.000 1.066 421 T CB 0.122 69.013 68.868 0.038 0.000 0.959 421 T HN 0.331 nan 8.240 nan 0.000 0.488 422 E N 0.796 121.011 120.200 0.026 0.000 2.805 422 E HA -0.169 4.181 4.350 0.000 0.000 0.266 422 E C -0.537 176.073 176.600 0.017 0.000 1.092 422 E CA 0.346 56.758 56.400 0.020 0.000 0.781 422 E CB -1.849 27.860 29.700 0.015 0.000 1.379 422 E HN 0.671 nan 8.360 nan 0.000 0.433 423 I N 0.820 121.402 120.570 0.021 0.000 2.396 423 I HA 0.232 4.402 4.170 0.000 0.000 0.292 423 I C -1.965 174.154 176.117 0.004 0.000 0.999 423 I CA -2.360 58.947 61.300 0.013 0.000 1.310 423 I CB 0.734 38.740 38.000 0.011 0.000 1.404 423 I HN -0.251 nan 8.210 nan 0.000 0.496 424 P HA 0.072 nan 4.420 nan 0.000 0.265 424 P C -1.056 176.224 177.300 -0.034 0.000 1.193 424 P CA 0.031 63.125 63.100 -0.010 0.000 0.765 424 P CB 0.517 32.215 31.700 -0.002 0.000 0.823 425 V N 2.893 122.779 119.914 -0.047 0.000 2.531 425 V HA 0.471 4.591 4.120 0.000 0.000 0.301 425 V C 0.053 176.098 176.094 -0.082 0.000 1.034 425 V CA -0.458 61.783 62.300 -0.099 0.000 0.865 425 V CB 1.803 33.549 31.823 -0.128 0.000 0.995 425 V HN 0.662 nan 8.190 nan 0.000 0.424 426 S N 3.769 119.415 115.700 -0.091 0.000 2.607 426 S HA 0.888 5.358 4.470 0.000 0.000 0.303 426 S C -0.911 173.637 174.600 -0.088 0.000 1.086 426 S CA -0.818 57.347 58.200 -0.058 0.000 0.995 426 S CB 2.187 65.378 63.200 -0.014 0.000 1.084 426 S HN 0.422 nan 8.310 nan 0.000 0.507 427 V N 1.905 121.794 119.914 -0.043 0.000 2.487 427 V HA 0.559 4.679 4.120 0.000 0.000 0.298 427 V C -0.673 175.480 176.094 0.098 0.000 1.028 427 V CA -0.527 61.751 62.300 -0.038 0.000 0.860 427 V CB 1.527 33.290 31.823 -0.099 0.000 0.991 427 V HN 0.924 nan 8.190 nan 0.000 0.427 428 E N 3.140 123.391 120.200 0.085 0.000 2.222 428 E HA 0.452 4.803 4.350 0.000 0.000 0.267 428 E C -1.119 175.554 176.600 0.122 0.000 0.884 428 E CA -1.030 55.431 56.400 0.102 0.000 0.764 428 E CB 3.165 32.848 29.700 -0.030 0.000 1.169 428 E HN 0.470 nan 8.360 nan 0.000 0.413 429 L N 2.170 123.371 121.223 -0.035 0.000 2.331 429 L HA 0.213 4.553 4.340 0.000 0.000 0.278 429 L C 1.191 178.011 176.870 -0.084 0.000 1.106 429 L CA 0.425 55.100 54.840 -0.276 0.000 0.824 429 L CB 1.026 42.779 42.059 -0.509 0.000 1.142 429 L HN 0.754 nan 8.230 nan 0.000 0.443 430 A N 2.991 125.777 122.820 -0.057 0.000 1.917 430 A HA -0.226 4.095 4.320 0.000 0.000 0.219 430 A C 2.180 179.805 177.584 0.068 0.000 1.182 430 A CA 2.259 54.309 52.037 0.022 0.000 0.633 430 A CB -0.983 18.041 19.000 0.040 0.000 0.819 430 A HN 0.972 nan 8.150 nan 0.000 0.448 431 S N -0.291 115.408 115.700 -0.003 0.000 2.383 431 S HA -0.186 4.284 4.470 0.000 0.000 0.227 431 S C 1.642 176.233 174.600 -0.014 0.000 1.026 431 S CA 1.592 59.786 58.200 -0.010 0.000 0.981 431 S CB -0.532 62.646 63.200 -0.037 0.000 0.818 431 S HN 0.597 nan 8.310 nan 0.000 0.472 432 D N 0.573 120.962 120.400 -0.019 0.000 2.149 432 D HA -0.073 4.567 4.640 0.000 0.000 0.201 432 D C 1.625 177.932 176.300 0.011 0.000 0.972 432 D CA 0.822 54.811 54.000 -0.018 0.000 0.835 432 D CB -0.429 40.353 40.800 -0.031 0.000 0.966 432 D HN 0.380 nan 8.370 nan 0.000 0.476 433 F N 0.819 120.702 119.950 -0.112 0.000 2.095 433 F HA -0.136 4.391 4.527 0.000 0.000 0.298 433 F C 1.790 177.457 175.800 -0.221 0.000 1.104 433 F CA 1.411 59.328 58.000 -0.137 0.000 1.232 433 F CB -0.325 38.600 39.000 -0.125 0.000 0.987 433 F HN 0.005 nan 8.300 nan 0.000 0.475 434 L N -0.032 121.080 121.223 -0.184 0.000 2.027 434 L HA -0.218 4.122 4.340 0.000 0.000 0.206 434 L C 2.263 178.973 176.870 -0.268 0.000 1.074 434 L CA 1.482 56.115 54.840 -0.345 0.000 0.745 434 L CB -0.940 41.038 42.059 -0.134 0.000 0.898 434 L HN 0.054 nan 8.230 nan 0.000 0.433 435 D N 0.205 120.516 120.400 -0.149 0.000 2.133 435 D HA -0.188 4.452 4.640 0.000 0.000 0.195 435 D C 2.229 178.455 176.300 -0.123 0.000 0.997 435 D CA 1.279 55.214 54.000 -0.108 0.000 0.840 435 D CB -0.196 40.563 40.800 -0.068 0.000 0.947 435 D HN 0.280 nan 8.370 nan 0.000 0.452 436 R N 0.169 120.576 120.500 -0.155 0.000 2.307 436 R HA 0.131 4.472 4.340 0.000 0.000 0.199 436 R C 0.177 176.365 176.300 -0.187 0.000 1.000 436 R CA -0.042 55.974 56.100 -0.141 0.000 1.023 436 R CB 0.110 30.342 30.300 -0.114 0.000 0.908 436 R HN 0.154 nan 8.270 nan 0.000 0.473 437 R N 0.768 121.091 120.500 -0.295 0.000 3.301 437 R HA -0.143 4.198 4.340 0.000 0.000 0.249 437 R C -0.266 175.897 176.300 -0.228 0.000 0.964 437 R CA 0.511 56.445 56.100 -0.276 0.000 0.653 437 R CB -2.135 28.122 30.300 -0.072 0.000 1.043 437 R HN 0.004 nan 8.270 nan 0.000 0.454 438 S N 1.190 116.622 115.700 -0.446 0.000 2.515 438 S HA 0.173 4.644 4.470 0.000 0.000 0.285 438 S C -1.731 172.816 174.600 -0.088 0.000 1.265 438 S CA -1.231 56.822 58.200 -0.245 0.000 1.079 438 S CB 0.545 63.595 63.200 -0.249 0.000 0.877 438 S HN 0.082 nan 8.310 nan 0.000 0.493 439 P HA 0.171 nan 4.420 nan 0.000 0.265 439 P C -1.080 176.145 177.300 -0.126 0.000 1.193 439 P CA -0.157 62.890 63.100 -0.089 0.000 0.765 439 P CB 0.590 32.371 31.700 0.136 0.000 0.823 440 V N 4.321 123.964 119.914 -0.451 0.000 2.876 440 V HA 0.588 4.709 4.120 0.000 0.000 0.312 440 V C -0.457 175.227 176.094 -0.683 0.000 1.085 440 V CA -0.280 61.886 62.300 -0.223 0.000 0.945 440 V CB 1.628 33.550 31.823 0.165 0.000 1.017 440 V HN 0.382 nan 8.190 nan 0.000 0.428 441 F N 1.507 121.509 119.950 0.088 0.000 2.726 441 F HA 0.487 5.015 4.527 0.000 0.000 0.324 441 F C 1.106 176.941 175.800 0.058 0.000 1.140 441 F CA -1.058 56.974 58.000 0.053 0.000 0.964 441 F CB 1.413 40.437 39.000 0.041 0.000 1.399 441 F HN 0.527 nan 8.300 nan 0.000 0.491 442 R N 0.010 120.661 120.500 0.250 0.000 2.159 442 R HA -0.131 4.210 4.340 0.000 0.000 0.237 442 R C 0.455 176.833 176.300 0.130 0.000 1.131 442 R CA 2.174 58.364 56.100 0.149 0.000 0.982 442 R CB -0.745 29.623 30.300 0.113 0.000 0.868 442 R HN 0.626 nan 8.270 nan 0.000 0.453 443 D N -0.244 120.245 120.400 0.149 0.000 2.328 443 D HA 0.011 4.652 4.640 0.000 0.000 0.226 443 D C -0.618 175.748 176.300 0.110 0.000 1.066 443 D CA -0.086 53.978 54.000 0.107 0.000 0.861 443 D CB -0.132 40.713 40.800 0.076 0.000 0.912 443 D HN 0.150 nan 8.370 nan 0.000 0.521 444 D N 0.234 120.715 120.400 0.135 0.000 2.163 444 D HA 0.273 4.913 4.640 0.000 0.000 0.248 444 D C -0.347 176.008 176.300 0.091 0.000 1.035 444 D CA -0.124 53.944 54.000 0.114 0.000 0.872 444 D CB 1.737 42.623 40.800 0.144 0.000 1.183 444 D HN -0.177 nan 8.370 nan 0.000 0.445 445 T N 1.631 116.221 114.554 0.060 0.000 2.756 445 T HA 0.303 4.653 4.350 0.000 0.000 0.290 445 T C -0.255 174.449 174.700 0.005 0.000 0.985 445 T CA -0.346 61.789 62.100 0.058 0.000 0.955 445 T CB 0.269 69.176 68.868 0.067 0.000 0.930 445 T HN 0.331 nan 8.240 nan 0.000 0.451 446 C N 4.286 123.600 119.300 0.022 0.000 2.281 446 C HA 0.620 5.080 4.460 0.000 0.000 0.325 446 C C 0.329 175.209 174.990 -0.183 0.000 1.282 446 C CA -0.907 58.031 59.018 -0.133 0.000 1.640 446 C CB -0.110 27.625 27.740 -0.009 0.000 2.288 446 C HN 0.638 nan 8.230 nan 0.000 0.507 447 V N 4.446 124.136 119.914 -0.373 0.000 2.357 447 V HA 0.424 4.544 4.120 0.000 0.000 0.284 447 V C -0.534 175.307 176.094 -0.421 0.000 1.018 447 V CA -0.208 61.969 62.300 -0.205 0.000 0.841 447 V CB 0.690 32.468 31.823 -0.076 0.000 0.991 447 V HN 0.695 nan 8.190 nan 0.000 0.437 448 F N 3.849 123.760 119.950 -0.066 0.000 2.415 448 F HA 0.614 5.141 4.527 0.001 0.000 0.348 448 F C 0.134 175.905 175.800 -0.048 0.000 1.119 448 F CA -0.696 57.262 58.000 -0.071 0.000 1.069 448 F CB 1.852 40.808 39.000 -0.074 0.000 1.124 448 F HN 0.178 nan 8.300 nan 0.000 0.472 449 V N 2.664 122.624 119.914 0.077 0.000 2.417 449 V HA 0.698 4.818 4.120 0.000 0.000 0.291 449 V C -0.471 175.671 176.094 0.080 0.000 1.024 449 V CA -0.494 61.843 62.300 0.063 0.000 0.861 449 V CB 1.690 33.531 31.823 0.030 0.000 0.985 449 V HN 0.757 nan 8.190 nan 0.000 0.436 450 S N 2.593 118.336 115.700 0.073 0.000 2.548 450 S HA 0.283 4.753 4.470 0.000 0.000 0.278 450 S C 0.150 174.785 174.600 0.059 0.000 1.150 450 S CA -0.403 57.836 58.200 0.066 0.000 0.907 450 S CB 2.123 65.361 63.200 0.062 0.000 1.108 450 S HN 0.716 nan 8.310 nan 0.000 0.459 451 Q N 2.568 122.402 119.800 0.057 0.000 1.994 451 Q HA -0.057 4.283 4.340 0.000 0.000 0.198 451 Q C 1.970 177.994 176.000 0.039 0.000 0.976 451 Q CA 2.662 58.497 55.803 0.053 0.000 0.828 451 Q CB -0.663 28.107 28.738 0.054 0.000 0.894 451 Q HN 0.863 nan 8.270 nan 0.000 0.432 452 S N -1.196 114.521 115.700 0.029 0.000 2.428 452 S HA 0.039 4.509 4.470 0.000 0.000 0.230 452 S C 1.527 176.136 174.600 0.015 0.000 1.014 452 S CA 1.259 59.469 58.200 0.016 0.000 0.957 452 S CB -0.376 62.829 63.200 0.009 0.000 0.784 452 S HN 0.664 nan 8.310 nan 0.000 0.499 453 G N 0.965 109.777 108.800 0.021 0.000 2.166 453 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 453 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 453 G C 0.496 175.392 174.900 -0.007 0.000 0.986 453 G CA 0.621 45.727 45.100 0.010 0.000 0.683 453 G HN 0.565 nan 8.290 nan 0.000 0.527 454 E N -0.385 119.812 120.200 -0.005 0.000 2.641 454 E HA 0.094 4.445 4.350 0.000 0.000 0.224 454 E C 0.743 177.337 176.600 -0.009 0.000 0.951 454 E CA 0.269 56.662 56.400 -0.012 0.000 1.102 454 E CB 0.374 30.067 29.700 -0.011 0.000 1.091 454 E HN 0.391 nan 8.360 nan 0.000 0.507 455 T N 1.548 116.101 114.554 -0.001 0.000 2.902 455 T HA 0.154 4.505 4.350 0.000 0.000 0.301 455 T C 1.409 176.108 174.700 -0.001 0.000 1.012 455 T CA 0.538 62.639 62.100 0.002 0.000 1.151 455 T CB 1.428 70.303 68.868 0.011 0.000 0.946 455 T HN 0.122 nan 8.240 nan 0.000 0.542 456 A N 3.323 126.141 122.820 -0.003 0.000 1.902 456 A HA -0.107 4.213 4.320 0.000 0.000 0.217 456 A C 2.065 179.651 177.584 0.003 0.000 1.181 456 A CA 1.327 53.362 52.037 -0.004 0.000 0.623 456 A CB -0.348 18.649 19.000 -0.005 0.000 0.818 456 A HN 0.783 nan 8.150 nan 0.000 0.443 457 D N -0.320 120.085 120.400 0.009 0.000 2.178 457 D HA -0.042 4.598 4.640 0.000 0.000 0.202 457 D C 2.224 178.553 176.300 0.048 0.000 0.974 457 D CA 1.331 55.344 54.000 0.022 0.000 0.841 457 D CB -0.184 40.623 40.800 0.011 0.000 0.953 457 D HN 0.376 nan 8.370 nan 0.000 0.478 458 S N 0.411 116.138 115.700 0.046 0.000 2.368 458 S HA -0.043 4.427 4.470 0.000 0.000 0.224 458 S C 2.187 176.791 174.600 0.007 0.000 1.029 458 S CA 0.383 58.632 58.200 0.083 0.000 0.988 458 S CB -0.005 63.248 63.200 0.089 0.000 0.838 458 S HN 0.258 nan 8.310 nan 0.000 0.462 459 I N 1.375 121.924 120.570 -0.034 0.000 2.226 459 I HA -0.181 3.989 4.170 0.000 0.000 0.245 459 I C 2.008 178.093 176.117 -0.053 0.000 1.100 459 I CA 1.067 62.317 61.300 -0.084 0.000 1.374 459 I CB -0.346 37.617 38.000 -0.060 0.000 1.057 459 I HN 0.233 nan 8.210 nan 0.000 0.413 460 L N 0.375 121.601 121.223 0.005 0.000 2.046 460 L HA -0.186 4.154 4.340 0.000 0.000 0.208 460 L C 2.842 179.779 176.870 0.112 0.000 1.077 460 L CA 1.290 56.157 54.840 0.044 0.000 0.747 460 L CB -0.711 41.373 42.059 0.042 0.000 0.896 460 L HN 0.231 nan 8.230 nan 0.000 0.432 461 A N -0.041 122.870 122.820 0.152 0.000 1.933 461 A HA -0.218 4.102 4.320 0.000 0.000 0.218 461 A C 2.197 179.970 177.584 0.315 0.000 1.175 461 A CA 1.607 53.840 52.037 0.328 0.000 0.628 461 A CB -0.634 18.578 19.000 0.353 0.000 0.814 461 A HN 0.324 nan 8.150 nan 0.000 0.444 462 L N -0.530 120.638 121.223 -0.092 0.000 2.017 462 L HA -0.176 4.164 4.340 0.000 0.000 0.208 462 L C 2.366 179.151 176.870 -0.142 0.000 1.073 462 L CA 2.174 56.679 54.840 -0.558 0.000 0.745 462 L CB -0.761 40.758 42.059 -0.900 0.000 0.894 462 L HN 0.347 nan 8.230 nan 0.000 0.432 463 Q N -1.149 118.620 119.800 -0.052 0.000 2.050 463 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 463 Q C 2.236 178.295 176.000 0.099 0.000 0.980 463 Q CA 2.220 58.026 55.803 0.005 0.000 0.840 463 Q CB -0.901 27.843 28.738 0.011 0.000 0.898 463 Q HN 0.676 nan 8.270 nan 0.000 0.424 464 Y N 0.684 121.014 120.300 0.050 0.000 2.114 464 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 464 Y C 2.519 178.487 175.900 0.113 0.000 1.165 464 Y CA 1.756 59.907 58.100 0.085 0.000 1.148 464 Y CB -0.481 38.063 38.460 0.140 0.000 0.972 464 Y HN 0.143 nan 8.280 nan 0.000 0.504 465 C N 0.046 119.595 119.300 0.415 0.000 2.429 465 C HA -0.154 4.306 4.460 0.000 0.000 0.277 465 C C 2.818 177.892 174.990 0.140 0.000 1.262 465 C CA 1.085 60.289 59.018 0.311 0.000 1.733 465 C CB -1.475 26.540 27.740 0.457 0.000 2.010 465 C HN 0.606 nan 8.230 nan 0.000 0.483 466 L N 1.252 122.528 121.223 0.089 0.000 2.046 466 L HA -0.175 4.165 4.340 0.000 0.000 0.208 466 L C 2.846 179.732 176.870 0.027 0.000 1.077 466 L CA 2.077 56.948 54.840 0.051 0.000 0.747 466 L CB -0.820 41.217 42.059 -0.036 0.000 0.896 466 L HN 0.553 nan 8.230 nan 0.000 0.432 467 E N 0.193 120.382 120.200 -0.018 0.000 2.274 467 E HA -0.212 4.138 4.350 0.000 0.000 0.194 467 E C 1.906 178.460 176.600 -0.078 0.000 0.996 467 E CA 0.720 57.091 56.400 -0.049 0.000 0.840 467 E CB -0.118 29.539 29.700 -0.070 0.000 0.772 467 E HN 0.444 nan 8.360 nan 0.000 0.491 468 R N -0.075 120.356 120.500 -0.114 0.000 2.310 468 R HA 0.127 4.467 4.340 0.000 0.000 0.202 468 R C 0.938 177.220 176.300 -0.029 0.000 0.933 468 R CA 0.502 56.518 56.100 -0.140 0.000 1.054 468 R CB 0.504 30.626 30.300 -0.296 0.000 0.985 468 R HN 0.396 nan 8.270 nan 0.000 0.489 469 G N 0.254 109.073 108.800 0.032 0.000 2.141 469 G HA2 -0.300 3.660 3.960 0.000 0.000 0.242 469 G HA3 -0.300 3.660 3.960 0.000 0.000 0.242 469 G C 0.216 175.180 174.900 0.107 0.000 0.982 469 G CA -0.016 45.133 45.100 0.081 0.000 0.662 469 G HN 0.490 nan 8.290 nan 0.000 0.527 470 A N -0.362 122.531 122.820 0.123 0.000 2.386 470 A HA 0.689 5.009 4.320 0.000 0.000 0.248 470 A C 0.532 178.211 177.584 0.158 0.000 1.082 470 A CA 0.158 52.279 52.037 0.142 0.000 0.789 470 A CB 0.660 19.759 19.000 0.166 0.000 1.025 470 A HN 1.513 nan 8.150 nan 0.000 0.490 471 L N 1.973 123.250 121.223 0.089 0.000 2.380 471 L HA 0.508 4.849 4.340 0.000 0.000 0.273 471 L C 0.702 177.679 176.870 0.179 0.000 1.138 471 L CA 0.925 55.766 54.840 0.002 0.000 0.832 471 L CB 0.865 42.925 42.059 0.003 0.000 1.124 471 L HN 0.839 nan 8.230 nan 0.000 0.454 472 T N 2.425 117.197 114.554 0.363 0.000 2.863 472 T HA 0.800 5.150 4.350 0.000 0.000 0.285 472 T C -0.756 174.020 174.700 0.127 0.000 1.009 472 T CA -0.760 61.529 62.100 0.316 0.000 0.989 472 T CB 1.529 70.567 68.868 0.285 0.000 1.004 472 T HN 0.395 nan 8.240 nan 0.000 0.455 473 V N 1.661 121.646 119.914 0.118 0.000 2.638 473 V HA 0.809 4.930 4.120 0.000 0.000 0.306 473 V C 0.584 176.686 176.094 0.014 0.000 1.052 473 V CA -0.790 61.481 62.300 -0.049 0.000 0.885 473 V CB 1.962 33.747 31.823 -0.064 0.000 0.999 473 V HN 1.304 nan 8.190 nan 0.000 0.424 474 G N 4.100 112.841 108.800 -0.098 0.000 2.388 474 G HA2 0.713 4.673 3.960 0.000 0.000 0.330 474 G HA3 0.713 4.673 3.960 0.000 0.000 0.330 474 G C -0.923 173.908 174.900 -0.115 0.000 1.142 474 G CA -0.466 44.605 45.100 -0.048 0.000 0.908 474 G HN 0.458 nan 8.290 nan 0.000 0.473 475 I N 2.754 123.301 120.570 -0.038 0.000 2.464 475 I HA 0.327 4.498 4.170 0.000 0.000 0.277 475 I C -0.516 175.606 176.117 0.009 0.000 1.040 475 I CA -0.621 60.657 61.300 -0.037 0.000 1.153 475 I CB 0.782 38.791 38.000 0.015 0.000 1.274 475 I HN 0.038 nan 8.210 nan 0.000 0.469 476 V N 5.654 125.576 119.914 0.013 0.000 2.925 476 V HA 0.398 4.518 4.120 0.000 0.000 0.311 476 V C 0.647 176.815 176.094 0.123 0.000 1.104 476 V CA -0.578 61.765 62.300 0.071 0.000 0.954 476 V CB 2.559 34.428 31.823 0.077 0.000 1.022 476 V HN 0.609 nan 8.190 nan 0.000 0.427 477 N N 1.320 120.076 118.700 0.093 0.000 2.333 477 N HA -0.022 4.718 4.740 0.000 0.000 0.183 477 N C 1.161 176.700 175.510 0.049 0.000 1.030 477 N CA 1.121 54.217 53.050 0.076 0.000 0.867 477 N CB 0.222 38.740 38.487 0.052 0.000 1.027 477 N HN 0.634 nan 8.380 nan 0.000 0.435 478 S N 1.252 116.972 115.700 0.034 0.000 2.457 478 S HA 0.156 4.626 4.470 0.000 0.000 0.294 478 S C -0.194 174.381 174.600 -0.042 0.000 1.201 478 S CA -0.548 57.647 58.200 -0.009 0.000 1.112 478 S CB -0.519 62.679 63.200 -0.004 0.000 1.018 478 S HN 0.090 nan 8.310 nan 0.000 0.511 479 V N 5.667 125.474 119.914 -0.179 0.000 2.599 479 V HA 0.326 4.447 4.120 0.000 0.000 0.300 479 V C 1.745 177.733 176.094 -0.176 0.000 1.034 479 V CA 0.975 63.020 62.300 -0.424 0.000 1.115 479 V CB 0.124 31.608 31.823 -0.564 0.000 0.934 479 V HN 1.275 nan 8.190 nan 0.000 0.485 480 G N 3.776 112.540 108.800 -0.060 0.000 2.155 480 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 480 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 480 G C 0.434 175.334 174.900 0.002 0.000 0.983 480 G CA 0.444 45.544 45.100 -0.000 0.000 0.676 480 G HN 1.237 nan 8.290 nan 0.000 0.528 481 S N -0.524 115.182 115.700 0.010 0.000 2.617 481 S HA 0.577 5.047 4.470 0.000 0.000 0.255 481 S C 1.664 176.259 174.600 -0.009 0.000 1.318 481 S CA 0.681 58.880 58.200 -0.002 0.000 0.978 481 S CB 1.212 64.414 63.200 0.004 0.000 0.961 481 S HN 0.614 nan 8.310 nan 0.000 0.582 482 S N 0.659 116.344 115.700 -0.025 0.000 2.359 482 S HA -0.140 4.331 4.470 0.000 0.000 0.224 482 S C 1.971 176.530 174.600 -0.070 0.000 1.035 482 S CA 1.907 60.080 58.200 -0.046 0.000 1.018 482 S CB -0.656 62.514 63.200 -0.050 0.000 0.876 482 S HN 0.655 nan 8.310 nan 0.000 0.448 483 M N 0.798 120.358 119.600 -0.066 0.000 2.175 483 M HA -0.066 4.415 4.480 0.000 0.000 0.264 483 M C 2.525 178.773 176.300 -0.088 0.000 1.063 483 M CA 1.056 56.295 55.300 -0.102 0.000 1.119 483 M CB -0.494 32.064 32.600 -0.070 0.000 1.377 483 M HN 0.338 nan 8.290 nan 0.000 0.415 484 S N 0.662 116.346 115.700 -0.026 0.000 2.348 484 S HA -0.119 4.351 4.470 0.000 0.000 0.221 484 S C 1.972 176.550 174.600 -0.038 0.000 1.033 484 S CA 1.252 59.451 58.200 -0.001 0.000 1.010 484 S CB -0.072 63.244 63.200 0.193 0.000 0.891 484 S HN 0.406 nan 8.310 nan 0.000 0.442 485 R N 0.317 120.801 120.500 -0.027 0.000 2.091 485 R HA -0.059 4.281 4.340 0.000 0.000 0.238 485 R C 2.696 178.938 176.300 -0.096 0.000 1.136 485 R CA 1.860 57.933 56.100 -0.044 0.000 0.959 485 R CB -0.352 29.926 30.300 -0.037 0.000 0.856 485 R HN 0.574 nan 8.270 nan 0.000 0.437 486 Q N 0.068 119.790 119.800 -0.131 0.000 2.331 486 Q HA -0.010 4.330 4.340 0.000 0.000 0.203 486 Q C 0.342 176.185 176.000 -0.262 0.000 0.944 486 Q CA 0.836 56.529 55.803 -0.184 0.000 0.892 486 Q CB 0.374 29.001 28.738 -0.185 0.000 0.983 486 Q HN 0.359 nan 8.270 nan 0.000 0.482 487 T N -1.939 112.470 114.554 -0.241 0.000 2.926 487 T HA 0.031 4.381 4.350 0.000 0.000 0.307 487 T C 0.387 174.917 174.700 -0.284 0.000 1.059 487 T CA -0.301 61.649 62.100 -0.250 0.000 1.122 487 T CB 0.837 69.605 68.868 -0.166 0.000 0.972 487 T HN 0.180 nan 8.240 nan 0.000 0.545 488 H N 0.598 119.522 119.070 -0.243 0.000 2.319 488 H HA 0.092 4.648 4.556 0.000 0.000 0.299 488 H C 1.401 176.359 175.328 -0.616 0.000 1.092 488 H CA 1.901 57.727 56.048 -0.369 0.000 1.302 488 H CB -0.083 29.393 29.762 -0.477 0.000 1.373 488 H HN 0.965 nan 8.280 nan 0.000 0.497 489 C N -2.787 116.155 119.300 -0.597 0.000 3.316 489 C HA 0.924 5.384 4.460 0.000 0.000 0.360 489 C C 0.369 175.088 174.990 -0.452 0.000 1.560 489 C CA -0.119 58.502 59.018 -0.661 0.000 1.229 489 C CB 1.638 28.606 27.740 -1.288 0.000 1.823 489 C HN 0.625 nan 8.230 nan 0.000 0.440 490 G N -0.839 107.709 108.800 -0.420 0.000 2.317 490 G HA2 0.566 4.526 3.960 0.000 0.000 0.293 490 G HA3 0.566 4.526 3.960 0.000 0.000 0.293 490 G C -2.238 172.436 174.900 -0.377 0.000 1.287 490 G CA 0.115 44.979 45.100 -0.393 0.000 0.850 490 G HN 1.620 nan 8.290 nan 0.000 0.515 491 V N 0.619 120.322 119.914 -0.351 0.000 2.531 491 V HA 0.456 4.576 4.120 0.000 0.000 0.301 491 V C -0.650 175.306 176.094 -0.229 0.000 1.034 491 V CA -0.790 61.353 62.300 -0.260 0.000 0.865 491 V CB 1.431 33.141 31.823 -0.188 0.000 0.995 491 V HN 0.761 nan 8.190 nan 0.000 0.424 492 H N 4.339 123.377 119.070 -0.053 0.000 2.742 492 H HA 0.297 4.854 4.556 0.000 0.000 0.302 492 H C 1.399 176.715 175.328 -0.020 0.000 1.069 492 H CA -0.228 55.801 56.048 -0.031 0.000 1.446 492 H CB 1.264 31.012 29.762 -0.024 0.000 1.462 492 H HN 0.773 nan 8.280 nan 0.000 0.499 493 I N -0.499 120.135 120.570 0.107 0.000 2.928 493 I HA -0.084 4.087 4.170 0.000 0.000 0.266 493 I C -0.074 176.077 176.117 0.057 0.000 1.234 493 I CA 0.106 61.443 61.300 0.061 0.000 1.483 493 I CB 0.028 38.058 38.000 0.050 0.000 1.097 493 I HN 0.558 nan 8.210 nan 0.000 0.455 494 N N 1.189 119.929 118.700 0.066 0.000 2.758 494 N HA -0.208 4.532 4.740 0.000 0.000 0.248 494 N C 0.817 176.356 175.510 0.048 0.000 1.076 494 N CA 0.946 54.026 53.050 0.049 0.000 0.696 494 N CB -1.317 37.199 38.487 0.049 0.000 0.979 494 N HN 0.736 nan 8.380 nan 0.000 0.550 495 A N -0.343 122.505 122.820 0.046 0.000 2.123 495 A HA 0.488 4.809 4.320 0.000 0.000 0.214 495 A C 1.424 179.033 177.584 0.043 0.000 1.152 495 A CA 1.506 53.571 52.037 0.047 0.000 0.728 495 A CB -0.088 18.939 19.000 0.046 0.000 0.814 495 A HN 1.468 nan 8.150 nan 0.000 0.464 496 G N -0.757 108.064 108.800 0.035 0.000 2.746 496 G HA2 -0.051 3.909 3.960 0.000 0.000 0.685 496 G HA3 -0.051 3.909 3.960 0.000 0.000 0.685 496 G C -2.907 172.008 174.900 0.025 0.000 1.350 496 G CA -0.493 44.625 45.100 0.030 0.000 0.837 496 G HN 0.310 nan 8.290 nan 0.000 0.564 497 P HA 0.204 nan 4.420 nan 0.000 0.265 497 P C -0.339 176.971 177.300 0.016 0.000 1.193 497 P CA 0.583 63.688 63.100 0.008 0.000 0.765 497 P CB 0.887 32.587 31.700 0.000 0.000 0.823 498 E N 2.385 122.587 120.200 0.003 0.000 2.165 498 E HA 0.242 4.592 4.350 0.000 0.000 0.266 498 E C 0.387 176.969 176.600 -0.030 0.000 0.889 498 E CA -0.600 55.806 56.400 0.009 0.000 0.756 498 E CB 0.785 30.497 29.700 0.021 0.000 1.131 498 E HN 0.258 nan 8.360 nan 0.000 0.411 499 I N 2.454 122.995 120.570 -0.047 0.000 4.139 499 I HA 0.154 4.324 4.170 0.000 0.000 0.320 499 I C 1.268 177.347 176.117 -0.063 0.000 1.290 499 I CA 0.235 61.442 61.300 -0.155 0.000 1.253 499 I CB -0.589 37.098 38.000 -0.521 0.000 1.122 499 I HN 0.473 nan 8.210 nan 0.000 0.421 500 G N 1.688 110.508 108.800 0.033 0.000 2.630 500 G HA2 0.230 4.190 3.960 0.000 0.000 0.236 500 G HA3 0.230 4.190 3.960 0.000 0.000 0.236 500 G C 1.313 176.224 174.900 0.019 0.000 1.248 500 G CA 0.370 45.501 45.100 0.053 0.000 0.844 500 G HN 0.155 nan 8.290 nan 0.000 0.588 501 V N -0.705 119.220 119.914 0.018 0.000 2.667 501 V HA 0.398 4.518 4.120 0.000 0.000 0.252 501 V C 1.320 177.425 176.094 0.019 0.000 1.065 501 V CA 1.526 63.834 62.300 0.014 0.000 1.083 501 V CB -1.032 30.802 31.823 0.020 0.000 0.692 501 V HN 1.010 nan 8.190 nan 0.000 0.468 502 A N 0.002 122.834 122.820 0.019 0.000 2.330 502 A HA 0.738 5.058 4.320 0.000 0.000 0.329 502 A C 0.014 177.615 177.584 0.028 0.000 1.135 502 A CA -0.029 52.021 52.037 0.023 0.000 0.817 502 A CB 1.532 20.543 19.000 0.019 0.000 1.269 502 A HN 0.344 nan 8.150 nan 0.000 0.469 503 S N -0.448 115.275 115.700 0.038 0.000 2.499 503 S HA 0.471 4.941 4.470 0.000 0.000 0.275 503 S C 1.043 175.684 174.600 0.067 0.000 1.257 503 S CA 0.263 58.500 58.200 0.061 0.000 1.050 503 S CB 0.178 63.432 63.200 0.090 0.000 0.937 503 S HN 1.121 nan 8.310 nan 0.000 0.490 504 T N 2.790 117.386 114.554 0.071 0.000 3.447 504 T HA 0.185 4.535 4.350 0.000 0.000 0.218 504 T C 1.616 176.377 174.700 0.102 0.000 0.972 504 T CA 0.099 62.238 62.100 0.066 0.000 1.264 504 T CB -0.651 68.223 68.868 0.010 0.000 1.284 504 T HN 0.618 nan 8.240 nan 0.000 0.361 505 K N 2.092 122.528 120.400 0.060 0.000 2.209 505 K HA 0.231 4.552 4.320 0.000 0.000 0.204 505 K C 2.421 179.068 176.600 0.078 0.000 1.048 505 K CA 1.235 57.556 56.287 0.056 0.000 0.940 505 K CB -0.566 31.953 32.500 0.031 0.000 0.729 505 K HN 0.389 nan 8.250 nan 0.000 0.451 506 A N 0.945 123.822 122.820 0.095 0.000 1.969 506 A HA -0.149 4.172 4.320 0.000 0.000 0.218 506 A C 2.037 179.703 177.584 0.137 0.000 1.169 506 A CA 1.039 53.136 52.037 0.099 0.000 0.635 506 A CB -0.783 18.272 19.000 0.091 0.000 0.810 506 A HN 0.538 nan 8.150 nan 0.000 0.445 507 Y N 1.984 122.320 120.300 0.059 0.000 2.145 507 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 507 Y C 2.855 178.820 175.900 0.108 0.000 1.145 507 Y CA 2.610 60.765 58.100 0.091 0.000 1.148 507 Y CB -0.685 37.829 38.460 0.091 0.000 0.981 507 Y HN 0.431 nan 8.280 nan 0.000 0.507 508 T N -3.202 111.378 114.554 0.043 0.000 2.857 508 T HA -0.112 4.239 4.350 0.000 0.000 0.266 508 T C 2.077 176.717 174.700 -0.100 0.000 1.048 508 T CA 1.370 63.398 62.100 -0.121 0.000 1.139 508 T CB -0.739 68.094 68.868 -0.058 0.000 0.874 508 T HN 0.260 nan 8.240 nan 0.000 0.455 509 S N 1.535 117.224 115.700 -0.019 0.000 2.387 509 S HA -0.072 4.398 4.470 0.000 0.000 0.226 509 S C 2.280 176.888 174.600 0.014 0.000 1.026 509 S CA 0.900 59.101 58.200 0.002 0.000 0.972 509 S CB -0.357 62.860 63.200 0.028 0.000 0.814 509 S HN 0.584 nan 8.310 nan 0.000 0.477 510 Q N -0.418 119.390 119.800 0.013 0.000 2.061 510 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 510 Q C 1.951 177.980 176.000 0.047 0.000 0.984 510 Q CA 1.704 57.523 55.803 0.027 0.000 0.846 510 Q CB -0.335 28.417 28.738 0.023 0.000 0.902 510 Q HN 0.587 nan 8.270 nan 0.000 0.421 511 Y N 1.235 121.405 120.300 -0.217 0.000 2.097 511 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 511 Y C 1.850 177.686 175.900 -0.107 0.000 1.152 511 Y CA 1.377 59.348 58.100 -0.216 0.000 1.136 511 Y CB -0.445 37.758 38.460 -0.428 0.000 0.975 511 Y HN 0.058 nan 8.280 nan 0.000 0.498 512 I N -0.092 120.558 120.570 0.134 0.000 2.163 512 I HA -0.363 3.808 4.170 0.000 0.000 0.243 512 I C 2.683 178.840 176.117 0.068 0.000 1.085 512 I CA 1.380 62.719 61.300 0.065 0.000 1.347 512 I CB -0.848 37.146 38.000 -0.010 0.000 1.044 512 I HN 0.280 nan 8.210 nan 0.000 0.408 513 A N 0.859 123.718 122.820 0.065 0.000 1.908 513 A HA -0.190 4.131 4.320 0.000 0.000 0.218 513 A C 2.299 179.967 177.584 0.140 0.000 1.181 513 A CA 1.571 53.650 52.037 0.069 0.000 0.627 513 A CB -0.897 18.133 19.000 0.050 0.000 0.818 513 A HN 0.396 nan 8.150 nan 0.000 0.445 514 L N -0.677 120.655 121.223 0.181 0.000 2.056 514 L HA -0.156 4.184 4.340 0.000 0.000 0.207 514 L C 2.535 179.470 176.870 0.108 0.000 1.078 514 L CA 1.026 56.055 54.840 0.316 0.000 0.749 514 L CB -0.531 41.710 42.059 0.302 0.000 0.901 514 L HN 0.250 nan 8.230 nan 0.000 0.433 515 V N -0.317 119.613 119.914 0.026 0.000 2.287 515 V HA -0.341 3.779 4.120 0.000 0.000 0.248 515 V C 2.495 178.509 176.094 -0.134 0.000 1.053 515 V CA 1.986 64.221 62.300 -0.109 0.000 1.027 515 V CB -0.452 31.365 31.823 -0.010 0.000 0.646 515 V HN 0.406 nan 8.190 nan 0.000 0.447 516 M N -1.288 118.295 119.600 -0.029 0.000 2.159 516 M HA -0.175 4.305 4.480 0.000 0.000 0.263 516 M C 2.221 178.547 176.300 0.044 0.000 1.063 516 M CA 1.913 57.198 55.300 -0.024 0.000 1.110 516 M CB -0.530 32.066 32.600 -0.007 0.000 1.374 516 M HN 0.423 nan 8.290 nan 0.000 0.411 517 F N 1.552 121.447 119.950 -0.091 0.000 2.102 517 F HA -0.141 4.387 4.527 0.000 0.000 0.298 517 F C 2.440 178.130 175.800 -0.183 0.000 1.105 517 F CA 1.382 59.363 58.000 -0.031 0.000 1.239 517 F CB -0.986 38.112 39.000 0.164 0.000 0.991 517 F HN 0.070 nan 8.300 nan 0.000 0.474 518 A N 0.793 123.231 122.820 -0.636 0.000 1.908 518 A HA -0.175 4.145 4.320 0.000 0.000 0.218 518 A C 2.445 179.789 177.584 -0.399 0.000 1.181 518 A CA 1.883 53.341 52.037 -0.965 0.000 0.627 518 A CB -1.256 16.921 19.000 -1.372 0.000 0.818 518 A HN 0.477 nan 8.150 nan 0.000 0.445 519 L N -0.505 120.520 121.223 -0.331 0.000 2.042 519 L HA -0.192 4.148 4.340 0.000 0.000 0.210 519 L C 2.886 179.764 176.870 0.014 0.000 1.076 519 L CA 1.537 56.187 54.840 -0.316 0.000 0.749 519 L CB -0.493 41.351 42.059 -0.357 0.000 0.893 519 L HN 0.333 nan 8.230 nan 0.000 0.432 520 S N -0.005 115.719 115.700 0.041 0.000 2.356 520 S HA -0.127 4.344 4.470 0.000 0.000 0.223 520 S C 1.961 176.643 174.600 0.138 0.000 1.032 520 S CA 1.164 59.439 58.200 0.124 0.000 1.005 520 S CB -0.308 63.000 63.200 0.180 0.000 0.867 520 S HN 0.293 nan 8.310 nan 0.000 0.449 521 L N 1.594 122.882 121.223 0.110 0.000 2.191 521 L HA -0.075 4.266 4.340 0.000 0.000 0.212 521 L C 1.788 178.701 176.870 0.071 0.000 1.103 521 L CA 1.191 56.081 54.840 0.082 0.000 0.769 521 L CB -0.446 41.609 42.059 -0.007 0.000 0.908 521 L HN 0.368 nan 8.230 nan 0.000 0.438 522 S N -1.645 114.118 115.700 0.104 0.000 2.601 522 S HA 0.051 4.522 4.470 0.000 0.000 0.244 522 S C 1.000 175.634 174.600 0.056 0.000 1.001 522 S CA -0.281 57.992 58.200 0.121 0.000 0.984 522 S CB -0.406 62.918 63.200 0.207 0.000 0.842 522 S HN 0.447 nan 8.310 nan 0.000 0.474 523 N N 1.265 120.013 118.700 0.080 0.000 2.461 523 N HA 0.004 4.744 4.740 0.000 0.000 0.188 523 N C 0.374 175.836 175.510 -0.079 0.000 1.134 523 N CA 0.508 53.553 53.050 -0.008 0.000 0.878 523 N CB -0.260 38.276 38.487 0.083 0.000 0.972 523 N HN 0.423 nan 8.380 nan 0.000 0.456 524 D N -0.819 119.545 120.400 -0.061 0.000 2.398 524 D HA 0.074 4.714 4.640 0.000 0.000 0.210 524 D C -0.669 175.587 176.300 -0.073 0.000 1.094 524 D CA -0.156 53.812 54.000 -0.053 0.000 0.839 524 D CB 0.237 41.026 40.800 -0.019 0.000 0.963 524 D HN 0.143 nan 8.370 nan 0.000 0.506 525 S N 0.195 115.827 115.700 -0.114 0.000 2.430 525 S HA 0.255 4.725 4.470 0.000 0.000 0.289 525 S C 1.474 176.005 174.600 -0.115 0.000 1.143 525 S CA -0.633 57.509 58.200 -0.096 0.000 1.067 525 S CB 0.213 63.365 63.200 -0.079 0.000 0.964 525 S HN 0.177 nan 8.310 nan 0.000 0.485 526 I N 4.427 124.954 120.570 -0.072 0.000 2.226 526 I HA -0.172 3.998 4.170 0.000 0.000 0.245 526 I C 2.619 178.703 176.117 -0.055 0.000 1.100 526 I CA 1.550 62.812 61.300 -0.062 0.000 1.374 526 I CB -0.425 37.552 38.000 -0.039 0.000 1.057 526 I HN 0.826 nan 8.210 nan 0.000 0.413 527 S N 0.433 116.108 115.700 -0.041 0.000 2.500 527 S HA -0.136 4.334 4.470 0.000 0.000 0.239 527 S C 1.895 176.482 174.600 -0.022 0.000 0.989 527 S CA 0.798 58.984 58.200 -0.024 0.000 0.951 527 S CB -0.260 62.932 63.200 -0.013 0.000 0.759 527 S HN 0.312 nan 8.310 nan 0.000 0.523 528 R N 0.438 120.907 120.500 -0.052 0.000 2.334 528 R HA 0.401 4.742 4.340 0.000 0.000 0.216 528 R C 1.833 178.104 176.300 -0.048 0.000 0.905 528 R CA 0.259 56.342 56.100 -0.028 0.000 1.064 528 R CB -0.109 30.154 30.300 -0.062 0.000 1.046 528 R HN 0.298 nan 8.270 nan 0.000 0.508 529 K N -0.124 120.222 120.400 -0.089 0.000 2.057 529 K HA 0.019 4.340 4.320 0.000 0.000 0.206 529 K C 1.753 178.366 176.600 0.021 0.000 1.050 529 K CA 1.744 57.980 56.287 -0.085 0.000 0.935 529 K CB -0.687 31.769 32.500 -0.074 0.000 0.715 529 K HN 0.173 nan 8.250 nan 0.000 0.439 530 G N 0.358 109.172 108.800 0.023 0.000 2.440 530 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 530 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 530 G C 1.692 176.629 174.900 0.062 0.000 1.154 530 G CA 1.088 46.210 45.100 0.038 0.000 0.767 530 G HN 0.286 nan 8.290 nan 0.000 0.552 531 R N 0.171 120.718 120.500 0.078 0.000 2.073 531 R HA -0.050 4.290 4.340 0.000 0.000 0.234 531 R C 2.279 178.645 176.300 0.111 0.000 1.134 531 R CA 1.713 57.865 56.100 0.087 0.000 0.952 531 R CB -1.192 29.165 30.300 0.095 0.000 0.850 531 R HN 0.595 nan 8.270 nan 0.000 0.433 532 H N -0.130 118.934 119.070 -0.011 0.000 2.319 532 H HA -0.131 4.425 4.556 0.000 0.000 0.297 532 H C 1.831 177.158 175.328 -0.003 0.000 1.097 532 H CA 2.000 58.040 56.048 -0.014 0.000 1.285 532 H CB 0.178 29.929 29.762 -0.018 0.000 1.368 532 H HN 0.435 nan 8.280 nan 0.000 0.495 533 E N 0.367 120.652 120.200 0.141 0.000 2.077 533 E HA -0.175 4.175 4.350 0.000 0.000 0.193 533 E C 2.262 178.897 176.600 0.058 0.000 0.989 533 E CA 0.821 57.271 56.400 0.085 0.000 0.800 533 E CB 0.006 29.744 29.700 0.064 0.000 0.746 533 E HN 0.542 nan 8.360 nan 0.000 0.452 534 E N 1.082 121.309 120.200 0.046 0.000 2.058 534 E HA -0.230 4.121 4.350 0.000 0.000 0.194 534 E C 2.049 178.656 176.600 0.012 0.000 0.997 534 E CA 1.233 57.648 56.400 0.025 0.000 0.801 534 E CB -0.089 29.622 29.700 0.019 0.000 0.746 534 E HN 0.250 nan 8.360 nan 0.000 0.450 535 I N 0.640 121.209 120.570 -0.001 0.000 2.286 535 I HA -0.226 3.944 4.170 0.000 0.000 0.245 535 I C 2.457 178.574 176.117 0.001 0.000 1.104 535 I CA 0.777 62.060 61.300 -0.028 0.000 1.397 535 I CB -0.147 37.804 38.000 -0.082 0.000 1.072 535 I HN 0.209 nan 8.210 nan 0.000 0.417 536 I N 0.509 121.094 120.570 0.025 0.000 2.252 536 I HA -0.251 3.919 4.170 0.000 0.000 0.245 536 I C 2.467 178.691 176.117 0.178 0.000 1.102 536 I CA 1.065 62.423 61.300 0.098 0.000 1.385 536 I CB -0.317 37.729 38.000 0.077 0.000 1.064 536 I HN 0.133 nan 8.210 nan 0.000 0.414 537 K N 0.961 121.427 120.400 0.109 0.000 2.063 537 K HA -0.108 4.212 4.320 0.000 0.000 0.208 537 K C 2.093 178.694 176.600 0.003 0.000 1.048 537 K CA 1.501 57.826 56.287 0.063 0.000 0.928 537 K CB -1.130 31.393 32.500 0.038 0.000 0.713 537 K HN 0.422 nan 8.250 nan 0.000 0.442 538 G N 1.568 110.369 108.800 0.002 0.000 2.446 538 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 538 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 538 G C 1.723 176.603 174.900 -0.033 0.000 1.168 538 G CA 0.724 45.809 45.100 -0.026 0.000 0.771 538 G HN 0.196 nan 8.290 nan 0.000 0.551 539 L N -0.019 121.210 121.223 0.010 0.000 2.081 539 L HA -0.199 4.141 4.340 0.000 0.000 0.212 539 L C 3.001 179.851 176.870 -0.034 0.000 1.080 539 L CA 1.687 56.547 54.840 0.033 0.000 0.754 539 L CB -0.426 41.713 42.059 0.133 0.000 0.893 539 L HN 0.334 nan 8.230 nan 0.000 0.433 540 Q N -0.090 119.608 119.800 -0.169 0.000 2.181 540 Q HA -0.212 4.128 4.340 0.000 0.000 0.205 540 Q C 1.740 177.538 176.000 -0.336 0.000 0.980 540 Q CA 1.262 56.656 55.803 -0.682 0.000 0.862 540 Q CB 0.249 28.427 28.738 -0.934 0.000 0.905 540 Q HN 0.244 nan 8.270 nan 0.000 0.429 541 K N 0.051 120.343 120.400 -0.180 0.000 2.400 541 K HA 0.039 4.359 4.320 0.000 0.000 0.194 541 K C 1.796 178.352 176.600 -0.074 0.000 1.033 541 K CA 0.071 56.292 56.287 -0.110 0.000 1.021 541 K CB 0.135 32.586 32.500 -0.082 0.000 0.808 541 K HN 0.248 nan 8.250 nan 0.000 0.505 542 I N 1.803 122.330 120.570 -0.072 0.000 2.151 542 I HA -0.206 3.964 4.170 0.000 0.000 0.243 542 I C -0.819 175.276 176.117 -0.036 0.000 1.080 542 I CA 1.338 62.602 61.300 -0.060 0.000 1.339 542 I CB -2.022 35.932 38.000 -0.077 0.000 1.039 542 I HN -0.011 nan 8.210 nan 0.000 0.409 543 P HA -0.186 nan 4.420 nan 0.000 0.215 543 P C 1.520 178.821 177.300 0.001 0.000 1.153 543 P CA 1.617 64.734 63.100 0.029 0.000 0.853 543 P CB -0.179 31.592 31.700 0.117 0.000 0.788 544 E N -0.008 120.185 120.200 -0.011 0.000 2.152 544 E HA -0.195 4.155 4.350 0.000 0.000 0.192 544 E C 1.845 178.432 176.600 -0.021 0.000 0.983 544 E CA 0.875 57.264 56.400 -0.019 0.000 0.818 544 E CB -0.819 28.865 29.700 -0.026 0.000 0.758 544 E HN 0.323 nan 8.360 nan 0.000 0.467 545 Q N 0.583 120.366 119.800 -0.029 0.000 2.172 545 Q HA -0.011 4.330 4.340 0.000 0.000 0.200 545 Q C 2.329 178.311 176.000 -0.031 0.000 0.964 545 Q CA 1.040 56.825 55.803 -0.030 0.000 0.855 545 Q CB -0.045 28.670 28.738 -0.037 0.000 0.918 545 Q HN 0.391 nan 8.270 nan 0.000 0.444 546 I N 0.977 121.525 120.570 -0.037 0.000 2.226 546 I HA -0.311 3.859 4.170 0.000 0.000 0.245 546 I C 2.079 178.169 176.117 -0.044 0.000 1.100 546 I CA 1.291 62.562 61.300 -0.047 0.000 1.374 546 I CB -0.225 37.745 38.000 -0.050 0.000 1.057 546 I HN 0.149 nan 8.210 nan 0.000 0.413 547 K N 0.473 120.860 120.400 -0.021 0.000 2.063 547 K HA -0.252 4.068 4.320 0.000 0.000 0.208 547 K C 2.145 178.748 176.600 0.005 0.000 1.048 547 K CA 1.542 57.830 56.287 0.001 0.000 0.928 547 K CB -0.233 32.275 32.500 0.014 0.000 0.713 547 K HN 0.442 nan 8.250 nan 0.000 0.442 548 Q N 0.343 120.141 119.800 -0.003 0.000 2.050 548 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 548 Q C 2.219 178.218 176.000 -0.001 0.000 0.980 548 Q CA 1.424 57.227 55.803 0.001 0.000 0.840 548 Q CB -0.112 28.624 28.738 -0.004 0.000 0.898 548 Q HN 0.106 nan 8.270 nan 0.000 0.424 549 V N 1.277 121.181 119.914 -0.017 0.000 2.407 549 V HA -0.249 3.871 4.120 0.000 0.000 0.248 549 V C 2.165 178.238 176.094 -0.035 0.000 1.055 549 V CA 1.435 63.723 62.300 -0.021 0.000 1.049 549 V CB -0.533 31.273 31.823 -0.028 0.000 0.662 549 V HN 0.357 nan 8.190 nan 0.000 0.455 550 L N -0.293 120.887 121.223 -0.073 0.000 2.187 550 L HA -0.211 4.130 4.340 0.000 0.000 0.213 550 L C 2.367 179.264 176.870 0.045 0.000 1.100 550 L CA 1.477 56.243 54.840 -0.124 0.000 0.765 550 L CB -0.636 41.275 42.059 -0.247 0.000 0.904 550 L HN 0.335 nan 8.230 nan 0.000 0.437 551 K N 0.079 120.515 120.400 0.061 0.000 2.515 551 K HA -0.084 4.236 4.320 0.000 0.000 0.196 551 K C 1.754 178.392 176.600 0.063 0.000 1.038 551 K CA 0.682 57.018 56.287 0.082 0.000 0.967 551 K CB -0.086 32.446 32.500 0.053 0.000 0.780 551 K HN 0.351 nan 8.250 nan 0.000 0.483 552 L N 0.774 122.025 121.223 0.046 0.000 2.552 552 L HA -0.076 4.265 4.340 0.000 0.000 0.227 552 L C 2.322 179.225 176.870 0.055 0.000 1.146 552 L CA 0.522 55.384 54.840 0.037 0.000 0.858 552 L CB -0.268 41.807 42.059 0.026 0.000 0.969 552 L HN 0.272 nan 8.230 nan 0.000 0.451 553 E N 0.734 121.000 120.200 0.111 0.000 2.097 553 E HA -0.270 4.080 4.350 0.000 0.000 0.196 553 E C 1.718 178.320 176.600 0.004 0.000 1.000 553 E CA 1.508 58.000 56.400 0.154 0.000 0.804 553 E CB 0.180 30.111 29.700 0.384 0.000 0.740 553 E HN 0.476 nan 8.360 nan 0.000 0.454 554 N N 0.775 119.471 118.700 -0.007 0.000 2.084 554 N HA -0.177 4.564 4.740 0.000 0.000 0.190 554 N C 1.621 177.075 175.510 -0.093 0.000 1.030 554 N CA 1.231 54.233 53.050 -0.079 0.000 0.849 554 N CB -0.305 38.154 38.487 -0.046 0.000 1.012 554 N HN 0.137 nan 8.380 nan 0.000 0.423 555 K N 0.555 120.926 120.400 -0.049 0.000 2.063 555 K HA -0.049 4.271 4.320 0.000 0.000 0.208 555 K C 1.951 178.520 176.600 -0.051 0.000 1.048 555 K CA 1.015 57.275 56.287 -0.045 0.000 0.928 555 K CB -0.154 32.332 32.500 -0.023 0.000 0.713 555 K HN 0.117 nan 8.250 nan 0.000 0.442 556 I N 0.878 121.426 120.570 -0.038 0.000 2.202 556 I HA -0.293 3.878 4.170 0.000 0.000 0.242 556 I C 2.220 178.282 176.117 -0.091 0.000 1.091 556 I CA 1.351 62.641 61.300 -0.017 0.000 1.368 556 I CB -0.154 37.888 38.000 0.071 0.000 1.058 556 I HN 0.146 nan 8.210 nan 0.000 0.410 557 K N 0.566 120.802 120.400 -0.273 0.000 2.044 557 K HA -0.235 4.085 4.320 0.000 0.000 0.210 557 K C 1.772 178.231 176.600 -0.234 0.000 1.049 557 K CA 1.955 57.956 56.287 -0.476 0.000 0.927 557 K CB -0.266 31.788 32.500 -0.743 0.000 0.713 557 K HN 0.246 nan 8.250 nan 0.000 0.443 558 D N 0.777 121.076 120.400 -0.169 0.000 2.104 558 D HA -0.170 4.470 4.640 0.000 0.000 0.194 558 D C 1.785 178.046 176.300 -0.064 0.000 0.994 558 D CA 0.895 54.833 54.000 -0.103 0.000 0.830 558 D CB -0.203 40.548 40.800 -0.081 0.000 0.959 558 D HN 0.023 nan 8.370 nan 0.000 0.452 559 L N 0.115 121.307 121.223 -0.050 0.000 2.141 559 L HA -0.087 4.254 4.340 0.000 0.000 0.209 559 L C 2.001 178.868 176.870 -0.005 0.000 1.094 559 L CA 1.358 56.184 54.840 -0.023 0.000 0.763 559 L CB -0.204 41.846 42.059 -0.014 0.000 0.908 559 L HN 0.052 nan 8.230 nan 0.000 0.437 560 C N -0.161 119.141 119.300 0.002 0.000 2.446 560 C HA -0.034 4.426 4.460 0.000 0.000 0.279 560 C C 2.234 177.239 174.990 0.025 0.000 1.366 560 C CA 0.929 59.971 59.018 0.040 0.000 1.763 560 C CB -1.681 26.125 27.740 0.111 0.000 1.929 560 C HN 0.635 nan 8.230 nan 0.000 0.509 561 N N 0.429 119.124 118.700 -0.008 0.000 2.467 561 N HA -0.007 4.733 4.740 0.000 0.000 0.184 561 N C 0.886 176.393 175.510 -0.005 0.000 1.106 561 N CA 0.057 53.102 53.050 -0.008 0.000 0.892 561 N CB 0.132 38.599 38.487 -0.032 0.000 0.969 561 N HN 0.383 nan 8.380 nan 0.000 0.454 562 S N -0.185 115.511 115.700 -0.006 0.000 2.562 562 S HA 0.061 4.531 4.470 0.000 0.000 0.256 562 S C 1.478 176.081 174.600 0.004 0.000 1.248 562 S CA -0.551 57.646 58.200 -0.005 0.000 0.988 562 S CB 0.408 63.603 63.200 -0.008 0.000 1.035 562 S HN 0.126 nan 8.310 nan 0.000 0.548 563 S N 0.774 116.477 115.700 0.004 0.000 2.465 563 S HA -0.112 4.358 4.470 0.000 0.000 0.241 563 S C 1.707 176.316 174.600 0.015 0.000 1.000 563 S CA 0.559 58.764 58.200 0.009 0.000 0.964 563 S CB -0.500 62.705 63.200 0.008 0.000 0.763 563 S HN 0.470 nan 8.310 nan 0.000 0.512 564 L N 2.843 124.075 121.223 0.015 0.000 2.043 564 L HA -0.157 4.183 4.340 0.000 0.000 0.212 564 L C 1.934 178.820 176.870 0.027 0.000 1.075 564 L CA 1.586 56.438 54.840 0.021 0.000 0.752 564 L CB -0.819 41.253 42.059 0.020 0.000 0.891 564 L HN 0.152 nan 8.230 nan 0.000 0.432 565 N N 0.154 118.869 118.700 0.026 0.000 2.096 565 N HA -0.230 4.511 4.740 0.000 0.000 0.195 565 N C 1.382 176.909 175.510 0.029 0.000 1.017 565 N CA 1.926 54.994 53.050 0.029 0.000 0.870 565 N CB -0.356 38.147 38.487 0.026 0.000 1.024 565 N HN 0.497 nan 8.380 nan 0.000 0.434 566 D N 0.392 120.808 120.400 0.026 0.000 2.289 566 D HA -0.009 4.631 4.640 0.000 0.000 0.207 566 D C 0.615 176.933 176.300 0.031 0.000 0.966 566 D CA 0.366 54.382 54.000 0.027 0.000 0.868 566 D CB -0.008 40.805 40.800 0.022 0.000 0.943 566 D HN 0.245 nan 8.370 nan 0.000 0.514 567 Q N 0.638 120.458 119.800 0.032 0.000 2.421 567 Q HA 0.102 4.443 4.340 0.000 0.000 0.255 567 Q C 0.846 176.875 176.000 0.048 0.000 1.013 567 Q CA 0.443 56.269 55.803 0.038 0.000 0.895 567 Q CB 1.171 29.931 28.738 0.036 0.000 1.271 567 Q HN 0.122 nan 8.270 nan 0.000 0.460 568 K N -0.100 120.334 120.400 0.056 0.000 2.352 568 K HA 0.134 4.455 4.320 0.000 0.000 0.194 568 K C 0.572 177.236 176.600 0.107 0.000 1.038 568 K CA 0.130 56.460 56.287 0.071 0.000 1.023 568 K CB 0.728 33.263 32.500 0.058 0.000 0.840 568 K HN 0.319 nan 8.250 nan 0.000 0.519 569 S N 0.116 115.879 115.700 0.105 0.000 2.618 569 S HA 0.652 5.122 4.470 0.000 0.000 0.277 569 S C -2.054 172.590 174.600 0.074 0.000 1.138 569 S CA -0.788 57.495 58.200 0.138 0.000 0.844 569 S CB 1.212 64.552 63.200 0.232 0.000 1.127 569 S HN 0.141 nan 8.310 nan 0.000 0.474 570 L N 2.991 124.236 121.223 0.036 0.000 2.493 570 L HA 0.623 4.963 4.340 0.000 0.000 0.265 570 L C -1.879 174.987 176.870 -0.007 0.000 0.954 570 L CA -0.613 54.236 54.840 0.015 0.000 0.844 570 L CB 1.304 43.367 42.059 0.007 0.000 1.302 570 L HN 0.618 nan 8.230 nan 0.000 0.405 571 L N 5.062 126.293 121.223 0.013 0.000 2.322 571 L HA 0.560 4.900 4.340 0.000 0.000 0.279 571 L C -1.138 175.744 176.870 0.020 0.000 1.036 571 L CA -0.816 54.036 54.840 0.020 0.000 0.807 571 L CB 1.822 43.907 42.059 0.042 0.000 1.226 571 L HN 0.509 nan 8.230 nan 0.000 0.433 572 L N 3.972 125.221 121.223 0.044 0.000 2.362 572 L HA 0.531 4.871 4.340 0.000 0.000 0.275 572 L C -0.576 176.383 176.870 0.148 0.000 0.998 572 L CA -0.041 54.848 54.840 0.081 0.000 0.820 572 L CB 1.947 44.097 42.059 0.152 0.000 1.270 572 L HN 0.375 nan 8.230 nan 0.000 0.415 573 L N 2.616 123.935 121.223 0.160 0.000 2.296 573 L HA 0.925 5.265 4.340 0.000 0.000 0.286 573 L C 0.283 177.372 176.870 0.366 0.000 1.023 573 L CA -0.333 54.632 54.840 0.207 0.000 0.812 573 L CB 1.705 43.839 42.059 0.125 0.000 1.223 573 L HN 0.743 nan 8.230 nan 0.000 0.421 574 G N 2.449 111.475 108.800 0.376 0.000 2.718 574 G HA2 0.679 4.639 3.960 0.000 0.000 0.295 574 G HA3 0.679 4.639 3.960 0.000 0.000 0.295 574 G C -1.972 173.127 174.900 0.332 0.000 1.421 574 G CA -0.578 44.762 45.100 0.401 0.000 0.902 574 G HN 0.521 nan 8.290 nan 0.000 0.501 575 R N 0.152 120.812 120.500 0.268 0.000 2.836 575 R HA 0.696 5.036 4.340 0.000 0.000 0.269 575 R C 0.870 177.273 176.300 0.172 0.000 1.010 575 R CA 0.633 56.796 56.100 0.105 0.000 0.930 575 R CB 1.683 31.966 30.300 -0.028 0.000 1.218 575 R HN 2.019 nan 8.270 nan 0.000 0.473 576 G N 1.297 110.079 108.800 -0.030 0.000 2.574 576 G HA2 -0.405 3.555 3.960 0.000 0.000 0.286 576 G HA3 -0.405 3.555 3.960 0.000 0.000 0.286 576 G C 0.251 175.217 174.900 0.109 0.000 1.212 576 G CA 0.711 45.845 45.100 0.058 0.000 0.979 576 G HN 0.656 nan 8.290 nan 0.000 0.557 577 Y N 0.991 121.398 120.300 0.178 0.000 2.298 577 Y HA -0.085 4.465 4.550 0.000 0.000 0.287 577 Y C 3.174 179.108 175.900 0.056 0.000 1.164 577 Y CA 2.248 60.406 58.100 0.097 0.000 1.229 577 Y CB -0.032 38.484 38.460 0.093 0.000 0.977 577 Y HN 0.325 nan 8.280 nan 0.000 0.538 578 Q N -1.520 118.412 119.800 0.221 0.000 2.360 578 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 578 Q C 1.840 177.800 176.000 -0.068 0.000 0.915 578 Q CA 0.100 55.895 55.803 -0.013 0.000 0.943 578 Q CB -0.572 28.153 28.738 -0.023 0.000 1.064 578 Q HN 0.500 nan 8.270 nan 0.000 0.511 579 F N 1.590 121.502 119.950 -0.063 0.000 2.146 579 F HA -0.133 4.394 4.527 0.000 0.000 0.298 579 F C 2.013 177.733 175.800 -0.132 0.000 1.096 579 F CA 1.236 59.188 58.000 -0.079 0.000 1.275 579 F CB -0.281 38.685 39.000 -0.056 0.000 1.008 579 F HN 0.091 nan 8.300 nan 0.000 0.480 580 A N -0.324 122.367 122.820 -0.215 0.000 1.917 580 A HA -0.248 4.073 4.320 0.000 0.000 0.219 580 A C 2.205 179.556 177.584 -0.388 0.000 1.182 580 A CA 2.582 54.436 52.037 -0.304 0.000 0.633 580 A CB -1.520 17.425 19.000 -0.092 0.000 0.819 580 A HN 0.458 nan 8.150 nan 0.000 0.448 581 T N 0.259 114.608 114.554 -0.342 0.000 2.788 581 T HA 0.009 4.359 4.350 0.000 0.000 0.268 581 T C 2.184 176.580 174.700 -0.506 0.000 1.044 581 T CA 1.508 63.339 62.100 -0.449 0.000 1.139 581 T CB -0.459 67.982 68.868 -0.712 0.000 0.867 581 T HN 0.627 nan 8.240 nan 0.000 0.454 582 A N 1.439 123.952 122.820 -0.511 0.000 1.902 582 A HA 0.028 4.348 4.320 0.000 0.000 0.217 582 A C 2.315 179.725 177.584 -0.290 0.000 1.181 582 A CA 1.142 53.089 52.037 -0.151 0.000 0.623 582 A CB -0.834 18.160 19.000 -0.010 0.000 0.818 582 A HN 0.475 nan 8.150 nan 0.000 0.443 583 L N -0.907 119.966 121.223 -0.583 0.000 2.083 583 L HA -0.177 4.163 4.340 0.000 0.000 0.209 583 L C 2.663 179.130 176.870 -0.673 0.000 1.083 583 L CA 1.724 56.179 54.840 -0.641 0.000 0.752 583 L CB -0.478 41.072 42.059 -0.849 0.000 0.899 583 L HN 0.481 nan 8.230 nan 0.000 0.433 584 E N 0.743 120.500 120.200 -0.738 0.000 2.107 584 E HA -0.123 4.227 4.350 0.000 0.000 0.191 584 E C 2.100 178.581 176.600 -0.199 0.000 0.982 584 E CA 1.380 57.518 56.400 -0.437 0.000 0.809 584 E CB -0.360 29.043 29.700 -0.495 0.000 0.756 584 E HN 0.291 nan 8.360 nan 0.000 0.459 585 G N 0.486 109.194 108.800 -0.152 0.000 2.421 585 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 585 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 585 G C 1.739 176.623 174.900 -0.026 0.000 1.171 585 G CA 1.273 46.360 45.100 -0.022 0.000 0.775 585 G HN 0.457 nan 8.290 nan 0.000 0.543 586 A N 0.415 123.201 122.820 -0.056 0.000 1.908 586 A HA 0.013 4.334 4.320 0.000 0.000 0.218 586 A C 2.369 179.938 177.584 -0.026 0.000 1.181 586 A CA 1.767 53.771 52.037 -0.056 0.000 0.627 586 A CB -0.515 18.436 19.000 -0.082 0.000 0.818 586 A HN 0.432 nan 8.150 nan 0.000 0.445 587 L N -0.408 120.819 121.223 0.006 0.000 2.042 587 L HA -0.156 4.184 4.340 0.000 0.000 0.210 587 L C 2.197 179.090 176.870 0.038 0.000 1.076 587 L CA 2.069 56.948 54.840 0.065 0.000 0.749 587 L CB -0.499 41.672 42.059 0.187 0.000 0.893 587 L HN 0.178 nan 8.230 nan 0.000 0.432 588 K N -0.282 120.125 120.400 0.013 0.000 2.026 588 K HA -0.099 4.222 4.320 0.000 0.000 0.208 588 K C 2.123 178.731 176.600 0.013 0.000 1.048 588 K CA 1.376 57.668 56.287 0.008 0.000 0.929 588 K CB -0.537 31.959 32.500 -0.007 0.000 0.713 588 K HN 0.317 nan 8.250 nan 0.000 0.439 589 I N 1.592 122.168 120.570 0.010 0.000 2.226 589 I HA -0.257 3.913 4.170 0.000 0.000 0.245 589 I C 2.096 178.234 176.117 0.036 0.000 1.100 589 I CA 1.342 62.650 61.300 0.012 0.000 1.374 589 I CB -0.736 37.264 38.000 0.001 0.000 1.057 589 I HN 0.198 nan 8.210 nan 0.000 0.413 590 K N 0.818 121.242 120.400 0.042 0.000 2.002 590 K HA -0.199 4.121 4.320 0.000 0.000 0.209 590 K C 1.946 178.643 176.600 0.161 0.000 1.048 590 K CA 1.749 58.090 56.287 0.089 0.000 0.930 590 K CB -0.199 32.337 32.500 0.059 0.000 0.714 590 K HN 0.529 nan 8.250 nan 0.000 0.438 591 E N 0.470 120.741 120.200 0.118 0.000 2.158 591 E HA -0.126 4.224 4.350 0.000 0.000 0.191 591 E C 1.758 178.439 176.600 0.135 0.000 0.982 591 E CA 0.864 57.354 56.400 0.150 0.000 0.823 591 E CB 0.120 29.872 29.700 0.086 0.000 0.766 591 E HN 0.119 nan 8.360 nan 0.000 0.468 592 I N 1.266 121.840 120.570 0.008 0.000 2.899 592 I HA -0.014 4.156 4.170 0.000 0.000 0.257 592 I C 2.061 177.971 176.117 -0.344 0.000 1.115 592 I CA 0.653 61.862 61.300 -0.153 0.000 1.451 592 I CB -0.717 37.230 38.000 -0.087 0.000 1.251 592 I HN 0.046 nan 8.210 nan 0.000 0.456 593 S N -0.055 115.544 115.700 -0.168 0.000 2.527 593 S HA -0.015 4.455 4.470 0.000 0.000 0.222 593 S C 0.030 174.600 174.600 -0.050 0.000 0.985 593 S CA -0.236 57.872 58.200 -0.154 0.000 0.921 593 S CB -0.222 62.950 63.200 -0.046 0.000 0.772 593 S HN 0.326 nan 8.310 nan 0.000 0.529 594 Y N 0.227 120.526 120.300 -0.001 0.000 3.168 594 Y HA -0.190 4.360 4.550 0.000 0.000 0.207 594 Y C 0.020 175.935 175.900 0.025 0.000 1.280 594 Y CA 0.152 58.259 58.100 0.011 0.000 1.235 594 Y CB -2.429 36.035 38.460 0.006 0.000 1.370 594 Y HN 0.430 nan 8.280 nan 0.000 0.537 595 M N -0.009 119.690 119.600 0.166 0.000 2.602 595 M HA 0.431 4.912 4.480 0.000 0.000 0.312 595 M C 0.102 176.477 176.300 0.124 0.000 1.181 595 M CA -0.817 54.558 55.300 0.125 0.000 0.910 595 M CB 1.651 34.300 32.600 0.081 0.000 1.723 595 M HN 0.341 nan 8.290 nan 0.000 0.459 596 H N 1.958 121.061 119.070 0.055 0.000 2.732 596 H HA 0.326 4.883 4.556 0.000 0.000 0.351 596 H C -1.676 173.678 175.328 0.045 0.000 1.090 596 H CA 0.667 56.743 56.048 0.046 0.000 1.431 596 H CB 0.969 30.753 29.762 0.036 0.000 1.447 596 H HN 0.685 nan 8.280 nan 0.000 0.582 597 S N 3.222 118.456 115.700 -0.776 0.000 2.533 597 S HA 0.253 4.723 4.470 0.000 0.000 0.271 597 S C -1.500 172.786 174.600 -0.524 0.000 1.143 597 S CA -0.819 57.097 58.200 -0.473 0.000 0.891 597 S CB 1.750 64.843 63.200 -0.179 0.000 1.105 597 S HN 0.840 nan 8.310 nan 0.000 0.468 598 E N 1.947 121.988 120.200 -0.265 0.000 2.272 598 E HA 0.589 4.939 4.350 0.000 0.000 0.269 598 E C -0.416 176.170 176.600 -0.023 0.000 0.877 598 E CA -0.834 55.505 56.400 -0.101 0.000 0.755 598 E CB 1.646 31.349 29.700 0.006 0.000 1.192 598 E HN 0.741 nan 8.360 nan 0.000 0.422 599 G N 2.113 110.902 108.800 -0.017 0.000 2.325 599 G HA2 0.464 4.425 3.960 0.000 0.000 0.298 599 G HA3 0.464 4.425 3.960 0.000 0.000 0.298 599 G C -0.724 174.257 174.900 0.135 0.000 1.134 599 G CA -0.295 44.803 45.100 -0.003 0.000 0.876 599 G HN 0.293 nan 8.290 nan 0.000 0.452 600 V N 3.545 123.587 119.914 0.213 0.000 2.555 600 V HA 0.306 4.426 4.120 0.000 0.000 0.302 600 V C -0.039 176.256 176.094 0.335 0.000 1.038 600 V CA -0.941 61.510 62.300 0.251 0.000 0.887 600 V CB 1.758 33.667 31.823 0.144 0.000 0.991 600 V HN 0.697 nan 8.190 nan 0.000 0.434 601 L N 4.772 126.125 121.223 0.217 0.000 2.369 601 L HA 0.559 4.899 4.340 0.000 0.000 0.279 601 L C 0.798 177.664 176.870 -0.005 0.000 1.108 601 L CA 0.399 55.216 54.840 -0.039 0.000 0.852 601 L CB 0.508 42.319 42.059 -0.415 0.000 1.169 601 L HN 0.828 nan 8.230 nan 0.000 0.452 602 A N 4.317 127.162 122.820 0.042 0.000 2.491 602 A HA 0.476 4.796 4.320 0.000 0.000 0.261 602 A C 1.338 178.921 177.584 -0.001 0.000 1.101 602 A CA 0.329 52.398 52.037 0.053 0.000 0.772 602 A CB -0.557 18.506 19.000 0.106 0.000 1.043 602 A HN 1.693 nan 8.150 nan 0.000 0.501 603 G N 2.086 110.883 108.800 -0.005 0.000 2.162 603 G HA2 -0.309 3.652 3.960 0.000 0.000 0.260 603 G HA3 -0.309 3.652 3.960 0.000 0.000 0.260 603 G C 0.774 175.639 174.900 -0.058 0.000 0.976 603 G CA 1.086 46.169 45.100 -0.028 0.000 0.655 603 G HN 0.965 nan 8.290 nan 0.000 0.533 604 E N -0.137 120.022 120.200 -0.069 0.000 2.047 604 E HA 0.079 4.430 4.350 0.000 0.000 0.191 604 E C 1.357 177.912 176.600 -0.074 0.000 0.987 604 E CA 0.993 57.341 56.400 -0.088 0.000 0.799 604 E CB -0.098 29.538 29.700 -0.106 0.000 0.752 604 E HN 0.622 nan 8.360 nan 0.000 0.449 605 L N 1.138 122.323 121.223 -0.062 0.000 2.307 605 L HA 0.333 4.673 4.340 0.000 0.000 0.284 605 L C 1.085 177.879 176.870 -0.127 0.000 1.023 605 L CA -0.535 54.263 54.840 -0.071 0.000 0.810 605 L CB 1.708 43.750 42.059 -0.027 0.000 1.231 605 L HN -0.048 nan 8.230 nan 0.000 0.423 606 K N 1.068 121.316 120.400 -0.252 0.000 2.097 606 K HA -0.038 4.283 4.320 0.000 0.000 0.205 606 K C 0.497 176.805 176.600 -0.486 0.000 1.050 606 K CA 1.047 57.063 56.287 -0.452 0.000 0.938 606 K CB 0.106 32.157 32.500 -0.747 0.000 0.718 606 K HN 0.570 nan 8.250 nan 0.000 0.442 607 H N -0.387 118.687 119.070 0.006 0.000 2.502 607 H HA 0.252 4.808 4.556 0.000 0.000 0.268 607 H C 0.618 175.953 175.328 0.012 0.000 1.177 607 H CA -0.224 55.830 56.048 0.009 0.000 0.961 607 H CB 0.214 29.980 29.762 0.007 0.000 1.737 607 H HN 0.170 nan 8.280 nan 0.000 0.569 608 G N 0.291 109.125 108.800 0.056 0.000 2.630 608 G HA2 0.176 4.136 3.960 0.000 0.000 0.223 608 G HA3 0.176 4.136 3.960 0.000 0.000 0.223 608 G C 1.266 176.198 174.900 0.053 0.000 1.434 608 G CA -0.602 44.528 45.100 0.050 0.000 1.057 608 G HN 0.345 nan 8.290 nan 0.000 0.570 609 I N -0.287 120.314 120.570 0.051 0.000 2.236 609 I HA -0.185 3.985 4.170 0.000 0.000 0.249 609 I C 2.466 178.613 176.117 0.049 0.000 1.102 609 I CA 1.193 62.525 61.300 0.054 0.000 1.365 609 I CB 0.002 38.040 38.000 0.064 0.000 1.051 609 I HN 0.271 nan 8.210 nan 0.000 0.420 610 L N 0.412 121.660 121.223 0.042 0.000 2.201 610 L HA -0.139 4.201 4.340 0.000 0.000 0.212 610 L C 2.567 179.460 176.870 0.039 0.000 1.105 610 L CA 1.031 55.893 54.840 0.036 0.000 0.775 610 L CB -0.740 41.335 42.059 0.025 0.000 0.913 610 L HN 0.320 nan 8.230 nan 0.000 0.440 611 A N -0.501 122.349 122.820 0.049 0.000 2.206 611 A HA 0.045 4.365 4.320 0.000 0.000 0.211 611 A C 2.004 179.620 177.584 0.052 0.000 1.158 611 A CA 0.769 52.844 52.037 0.063 0.000 0.761 611 A CB -0.152 18.911 19.000 0.105 0.000 0.801 611 A HN 0.430 nan 8.150 nan 0.000 0.473 612 L N -0.462 120.789 121.223 0.047 0.000 2.642 612 L HA 0.143 4.484 4.340 0.000 0.000 0.233 612 L C 0.824 177.716 176.870 0.036 0.000 1.077 612 L CA -0.055 54.809 54.840 0.040 0.000 0.879 612 L CB -0.040 42.044 42.059 0.041 0.000 1.151 612 L HN 0.238 nan 8.230 nan 0.000 0.495 613 V N -0.964 118.974 119.914 0.039 0.000 2.872 613 V HA 0.052 4.173 4.120 0.000 0.000 0.307 613 V C -0.040 176.073 176.094 0.032 0.000 1.072 613 V CA -0.715 61.608 62.300 0.038 0.000 1.148 613 V CB 0.567 32.413 31.823 0.039 0.000 0.954 613 V HN 0.196 nan 8.190 nan 0.000 0.490 614 D N 2.501 122.920 120.400 0.030 0.000 2.372 614 D HA 0.116 4.756 4.640 0.000 0.000 0.243 614 D C 1.115 177.430 176.300 0.025 0.000 1.121 614 D CA 0.276 54.292 54.000 0.026 0.000 0.898 614 D CB 1.031 41.846 40.800 0.025 0.000 1.202 614 D HN 0.779 nan 8.370 nan 0.000 0.428 615 E N 1.182 121.396 120.200 0.022 0.000 2.200 615 E HA -0.253 4.098 4.350 0.000 0.000 0.211 615 E C 0.334 176.947 176.600 0.022 0.000 1.048 615 E CA 1.567 57.979 56.400 0.021 0.000 0.851 615 E CB 0.069 29.780 29.700 0.019 0.000 0.747 615 E HN 0.565 nan 8.360 nan 0.000 0.462 616 D N -0.182 120.231 120.400 0.022 0.000 2.402 616 D HA 0.069 4.710 4.640 0.000 0.000 0.216 616 D C 0.036 176.350 176.300 0.024 0.000 1.128 616 D CA -0.196 53.817 54.000 0.021 0.000 0.833 616 D CB 0.129 40.940 40.800 0.019 0.000 0.971 616 D HN 0.037 nan 8.370 nan 0.000 0.503 617 L N 2.386 123.626 121.223 0.028 0.000 2.455 617 L HA 0.196 4.537 4.340 0.000 0.000 0.272 617 L C -2.392 174.496 176.870 0.029 0.000 1.174 617 L CA -0.908 53.952 54.840 0.033 0.000 0.869 617 L CB 0.390 42.473 42.059 0.039 0.000 1.130 617 L HN -0.265 nan 8.230 nan 0.000 0.474 618 P HA 0.294 nan 4.420 nan 0.000 0.271 618 P C -1.066 176.243 177.300 0.015 0.000 1.220 618 P CA 0.327 63.438 63.100 0.019 0.000 0.768 618 P CB 0.505 32.217 31.700 0.019 0.000 0.848 619 I N 3.924 124.496 120.570 0.004 0.000 2.499 619 I HA 0.398 4.568 4.170 0.000 0.000 0.288 619 I C -0.234 175.862 176.117 -0.037 0.000 1.048 619 I CA -0.636 60.661 61.300 -0.005 0.000 1.062 619 I CB 1.879 39.883 38.000 0.007 0.000 1.238 619 I HN 0.120 nan 8.210 nan 0.000 0.426 620 I N 5.224 125.750 120.570 -0.073 0.000 2.404 620 I HA 0.657 4.827 4.170 0.000 0.000 0.293 620 I C -0.018 175.964 176.117 -0.224 0.000 0.992 620 I CA -0.460 60.737 61.300 -0.172 0.000 1.149 620 I CB 1.884 39.743 38.000 -0.234 0.000 1.315 620 I HN 0.601 nan 8.210 nan 0.000 0.446 621 A N 6.392 129.064 122.820 -0.248 0.000 2.331 621 A HA 0.744 5.064 4.320 0.000 0.000 0.320 621 A C -1.045 176.360 177.584 -0.297 0.000 1.138 621 A CA -0.386 51.548 52.037 -0.172 0.000 0.790 621 A CB 0.495 19.468 19.000 -0.045 0.000 1.206 621 A HN 0.512 nan 8.150 nan 0.000 0.470 622 F N 1.810 121.800 119.950 0.068 0.000 2.421 622 F HA 0.488 5.015 4.527 0.000 0.000 0.358 622 F C 1.039 176.887 175.800 0.080 0.000 1.115 622 F CA 0.446 58.491 58.000 0.075 0.000 1.160 622 F CB 1.668 40.723 39.000 0.092 0.000 1.123 622 F HN 0.637 nan 8.300 nan 0.000 0.508 623 A N 1.669 124.599 122.820 0.182 0.000 2.594 623 A HA 0.247 4.567 4.320 0.000 0.000 0.292 623 A C 0.458 178.101 177.584 0.099 0.000 1.026 623 A CA -0.375 51.734 52.037 0.121 0.000 0.983 623 A CB -0.788 18.247 19.000 0.057 0.000 1.233 623 A HN 0.626 nan 8.150 nan 0.000 0.519 624 T N -2.105 112.530 114.554 0.135 0.000 2.900 624 T HA 0.219 4.569 4.350 0.000 0.000 0.307 624 T C 1.087 175.821 174.700 0.057 0.000 1.065 624 T CA -0.190 61.967 62.100 0.094 0.000 1.105 624 T CB 0.811 69.748 68.868 0.116 0.000 0.979 624 T HN 0.395 nan 8.240 nan 0.000 0.544 625 R N 1.153 121.668 120.500 0.024 0.000 2.127 625 R HA -0.112 4.229 4.340 0.000 0.000 0.238 625 R C 2.282 178.562 176.300 -0.034 0.000 1.134 625 R CA 1.700 57.793 56.100 -0.012 0.000 0.975 625 R CB -0.404 29.888 30.300 -0.013 0.000 0.865 625 R HN 0.881 nan 8.270 nan 0.000 0.447 626 D N -0.318 120.090 120.400 0.014 0.000 2.221 626 D HA -0.114 4.526 4.640 0.000 0.000 0.204 626 D C 0.630 176.959 176.300 0.049 0.000 0.982 626 D CA 1.079 55.119 54.000 0.066 0.000 0.857 626 D CB -0.008 40.859 40.800 0.112 0.000 0.934 626 D HN 0.043 nan 8.370 nan 0.000 0.475 627 S N -0.427 115.287 115.700 0.023 0.000 2.941 627 S HA 0.164 4.634 4.470 0.000 0.000 0.251 627 S C 0.092 174.680 174.600 -0.019 0.000 1.029 627 S CA -0.584 57.657 58.200 0.067 0.000 1.062 627 S CB 0.386 63.781 63.200 0.325 0.000 0.977 627 S HN 0.069 nan 8.310 nan 0.000 0.552 628 L N 2.922 124.026 121.223 -0.198 0.000 2.423 628 L HA 0.497 4.837 4.340 0.000 0.000 0.249 628 L C -0.935 175.831 176.870 -0.173 0.000 1.276 628 L CA -0.245 54.538 54.840 -0.095 0.000 1.199 628 L CB -1.319 40.703 42.059 -0.062 0.000 1.407 628 L HN 0.078 nan 8.230 nan 0.000 0.410 629 F N 2.835 122.807 119.950 0.037 0.000 2.382 629 F HA 0.336 4.864 4.527 0.000 0.000 0.331 629 F C -0.740 175.067 175.800 0.011 0.000 1.121 629 F CA -1.586 56.425 58.000 0.018 0.000 1.183 629 F CB -0.043 38.962 39.000 0.008 0.000 1.207 629 F HN 0.257 nan 8.300 nan 0.000 0.555 630 P HA -0.217 nan 4.420 nan 0.000 0.216 630 P C 1.116 178.472 177.300 0.094 0.000 1.154 630 P CA 2.055 65.219 63.100 0.107 0.000 0.865 630 P CB 0.120 31.871 31.700 0.085 0.000 0.789 631 K N -0.866 119.599 120.400 0.109 0.000 2.148 631 K HA -0.056 4.265 4.320 0.000 0.000 0.204 631 K C 1.899 178.540 176.600 0.068 0.000 1.050 631 K CA 0.931 57.248 56.287 0.050 0.000 0.942 631 K CB -0.577 31.921 32.500 -0.004 0.000 0.724 631 K HN 0.031 nan 8.250 nan 0.000 0.446 632 V N 1.361 121.354 119.914 0.131 0.000 2.307 632 V HA -0.260 3.860 4.120 0.000 0.000 0.245 632 V C 2.302 178.442 176.094 0.078 0.000 1.045 632 V CA 1.452 63.828 62.300 0.127 0.000 1.024 632 V CB -0.305 31.633 31.823 0.192 0.000 0.651 632 V HN 0.334 nan 8.190 nan 0.000 0.449 633 M N -0.191 119.449 119.600 0.068 0.000 2.117 633 M HA -0.124 4.356 4.480 0.000 0.000 0.262 633 M C 2.427 178.740 176.300 0.021 0.000 1.065 633 M CA 1.666 56.986 55.300 0.033 0.000 1.114 633 M CB -1.482 31.134 32.600 0.026 0.000 1.361 633 M HN 0.368 nan 8.290 nan 0.000 0.408 634 S N 0.997 116.711 115.700 0.024 0.000 2.359 634 S HA -0.096 4.374 4.470 0.000 0.000 0.224 634 S C 2.119 176.722 174.600 0.005 0.000 1.035 634 S CA 1.406 59.611 58.200 0.008 0.000 1.018 634 S CB -0.436 62.764 63.200 0.001 0.000 0.876 634 S HN 0.576 nan 8.310 nan 0.000 0.448 635 A N 1.451 124.279 122.820 0.013 0.000 1.877 635 A HA -0.068 4.252 4.320 0.000 0.000 0.216 635 A C 2.098 179.690 177.584 0.013 0.000 1.186 635 A CA 1.327 53.372 52.037 0.014 0.000 0.620 635 A CB -0.751 18.267 19.000 0.030 0.000 0.822 635 A HN 0.484 nan 8.150 nan 0.000 0.443 636 I N -0.611 119.967 120.570 0.013 0.000 2.226 636 I HA -0.259 3.911 4.170 0.000 0.000 0.245 636 I C 2.486 178.597 176.117 -0.011 0.000 1.100 636 I CA 1.664 62.963 61.300 -0.003 0.000 1.374 636 I CB -0.466 37.526 38.000 -0.014 0.000 1.057 636 I HN 0.426 nan 8.210 nan 0.000 0.413 637 E N 0.315 120.510 120.200 -0.009 0.000 2.110 637 E HA -0.308 4.042 4.350 0.000 0.000 0.193 637 E C 2.130 178.728 176.600 -0.002 0.000 0.988 637 E CA 1.128 57.522 56.400 -0.009 0.000 0.804 637 E CB -0.118 29.579 29.700 -0.006 0.000 0.745 637 E HN 0.466 nan 8.360 nan 0.000 0.458 638 Q N 0.564 120.365 119.800 0.001 0.000 2.084 638 Q HA -0.172 4.169 4.340 0.000 0.000 0.202 638 Q C 2.144 178.150 176.000 0.010 0.000 0.978 638 Q CA 1.403 57.209 55.803 0.006 0.000 0.844 638 Q CB 0.153 28.893 28.738 0.003 0.000 0.898 638 Q HN 0.147 nan 8.270 nan 0.000 0.426 639 V N 0.632 120.551 119.914 0.009 0.000 2.307 639 V HA -0.250 3.870 4.120 0.000 0.000 0.245 639 V C 2.567 178.668 176.094 0.011 0.000 1.045 639 V CA 2.148 64.456 62.300 0.012 0.000 1.024 639 V CB -1.059 30.771 31.823 0.011 0.000 0.651 639 V HN 0.697 nan 8.190 nan 0.000 0.449 640 T N -1.154 113.403 114.554 0.004 0.000 2.867 640 T HA -0.054 4.296 4.350 0.000 0.000 0.268 640 T C 1.884 176.589 174.700 0.009 0.000 1.057 640 T CA 1.277 63.380 62.100 0.005 0.000 1.136 640 T CB -0.381 68.481 68.868 -0.009 0.000 0.874 640 T HN 0.434 nan 8.240 nan 0.000 0.466 641 A N 1.968 124.793 122.820 0.008 0.000 1.972 641 A HA 0.043 4.363 4.320 0.000 0.000 0.219 641 A C 2.402 179.995 177.584 0.015 0.000 1.169 641 A CA 0.977 53.021 52.037 0.011 0.000 0.635 641 A CB -0.542 18.465 19.000 0.012 0.000 0.810 641 A HN 0.533 nan 8.150 nan 0.000 0.446 642 R N -1.173 119.338 120.500 0.017 0.000 2.335 642 R HA 0.087 4.427 4.340 0.000 0.000 0.223 642 R C -0.069 176.243 176.300 0.019 0.000 0.940 642 R CA 0.486 56.597 56.100 0.019 0.000 1.086 642 R CB 0.012 30.326 30.300 0.022 0.000 1.073 642 R HN 0.409 nan 8.270 nan 0.000 0.504 643 D N -1.051 119.360 120.400 0.019 0.000 3.076 643 D HA -0.117 4.523 4.640 0.000 0.000 0.218 643 D C 0.107 176.421 176.300 0.023 0.000 1.156 643 D CA 1.215 55.228 54.000 0.020 0.000 0.921 643 D CB -0.923 39.888 40.800 0.019 0.000 1.113 643 D HN 0.454 nan 8.370 nan 0.000 0.418 644 G N -0.026 108.788 108.800 0.023 0.000 2.569 644 G HA2 0.475 4.436 3.960 0.000 0.000 0.249 644 G HA3 0.475 4.436 3.960 0.000 0.000 0.249 644 G C 0.040 174.959 174.900 0.031 0.000 1.216 644 G CA -0.532 44.583 45.100 0.025 0.000 0.845 644 G HN 0.226 nan 8.290 nan 0.000 0.568 645 R N 1.785 122.306 120.500 0.034 0.000 2.564 645 R HA 0.240 4.581 4.340 0.000 0.000 0.282 645 R C -2.379 173.951 176.300 0.050 0.000 1.573 645 R CA -1.218 54.912 56.100 0.050 0.000 1.588 645 R CB 1.717 32.039 30.300 0.037 0.000 1.154 645 R HN 0.442 nan 8.270 nan 0.000 0.606 646 P HA 0.177 nan 4.420 nan 0.000 0.274 646 P C -0.253 177.075 177.300 0.046 0.000 1.237 646 P CA -0.227 62.892 63.100 0.032 0.000 0.793 646 P CB 1.224 32.932 31.700 0.013 0.000 0.977 647 I N 1.038 121.610 120.570 0.003 0.000 2.321 647 I HA 0.218 4.388 4.170 0.000 0.000 0.291 647 I C -0.078 176.013 176.117 -0.045 0.000 0.998 647 I CA -0.826 60.468 61.300 -0.009 0.000 1.227 647 I CB 1.477 39.454 38.000 -0.039 0.000 1.368 647 I HN -0.029 nan 8.210 nan 0.000 0.466 648 V N 7.805 127.717 119.914 -0.004 0.000 2.384 648 V HA 0.410 4.530 4.120 0.000 0.000 0.287 648 V C 0.099 176.167 176.094 -0.043 0.000 1.020 648 V CA -0.511 61.771 62.300 -0.031 0.000 0.850 648 V CB 1.775 33.611 31.823 0.021 0.000 0.987 648 V HN 0.482 nan 8.190 nan 0.000 0.436 649 I N 5.831 126.338 120.570 -0.105 0.000 2.304 649 I HA 0.520 4.690 4.170 0.000 0.000 0.291 649 I C 0.148 176.286 176.117 0.034 0.000 1.018 649 I CA -0.078 61.195 61.300 -0.044 0.000 1.260 649 I CB 0.799 38.743 38.000 -0.094 0.000 1.390 649 I HN 0.857 nan 8.210 nan 0.000 0.475 650 C N 2.353 121.681 119.300 0.046 0.000 3.285 650 C HA 0.541 5.002 4.460 0.000 0.000 0.320 650 C C -0.388 174.630 174.990 0.047 0.000 1.411 650 C CA -1.278 57.772 59.018 0.054 0.000 1.429 650 C CB 0.927 28.690 27.740 0.039 0.000 1.812 650 C HN 0.723 nan 8.230 nan 0.000 0.454 651 N N 0.633 119.357 118.700 0.040 0.000 2.525 651 N HA 0.296 5.036 4.740 0.000 0.000 0.271 651 N C -0.601 174.922 175.510 0.022 0.000 1.194 651 N CA -0.146 52.921 53.050 0.028 0.000 0.964 651 N CB 0.425 38.924 38.487 0.021 0.000 1.126 651 N HN 0.700 nan 8.380 nan 0.000 0.452 652 E N 0.590 120.800 120.200 0.017 0.000 2.694 652 E HA -0.045 4.305 4.350 0.000 0.000 0.250 652 E C 0.966 177.573 176.600 0.013 0.000 0.963 652 E CA 0.731 57.139 56.400 0.014 0.000 0.949 652 E CB 0.050 29.755 29.700 0.009 0.000 0.911 652 E HN 0.878 nan 8.360 nan 0.000 0.500 653 G N 3.340 112.149 108.800 0.015 0.000 2.194 653 G HA2 -0.210 3.750 3.960 0.000 0.000 0.236 653 G HA3 -0.210 3.750 3.960 0.000 0.000 0.236 653 G C -0.267 174.642 174.900 0.016 0.000 0.987 653 G CA -0.139 44.969 45.100 0.014 0.000 0.635 653 G HN 0.554 nan 8.290 nan 0.000 0.520 654 D N 1.003 121.415 120.400 0.019 0.000 2.198 654 D HA 0.643 5.283 4.640 0.000 0.000 0.245 654 D C 0.347 176.662 176.300 0.025 0.000 1.079 654 D CA 0.674 54.684 54.000 0.017 0.000 0.854 654 D CB 1.512 42.321 40.800 0.015 0.000 1.148 654 D HN 0.636 nan 8.370 nan 0.000 0.456 655 A N 3.331 126.163 122.820 0.020 0.000 2.341 655 A HA 0.265 4.585 4.320 0.000 0.000 0.326 655 A C 0.952 178.532 177.584 -0.006 0.000 1.402 655 A CA -0.468 51.584 52.037 0.025 0.000 0.957 655 A CB -0.062 18.954 19.000 0.027 0.000 1.151 655 A HN 0.472 nan 8.150 nan 0.000 0.533 656 I N 1.988 122.542 120.570 -0.027 0.000 2.585 656 I HA 0.122 4.293 4.170 0.000 0.000 0.254 656 I C 0.617 176.661 176.117 -0.122 0.000 1.129 656 I CA 1.223 62.487 61.300 -0.059 0.000 1.455 656 I CB -0.613 37.358 38.000 -0.049 0.000 1.111 656 I HN 0.479 nan 8.210 nan 0.000 0.433 657 I N 0.109 120.535 120.570 -0.240 0.000 2.465 657 I HA 0.147 4.317 4.170 0.000 0.000 0.291 657 I C 0.608 176.598 176.117 -0.212 0.000 1.014 657 I CA -0.582 60.507 61.300 -0.352 0.000 1.093 657 I CB 2.148 39.673 38.000 -0.791 0.000 1.267 657 I HN -0.098 nan 8.210 nan 0.000 0.431 658 S N 3.892 119.542 115.700 -0.084 0.000 2.558 658 S HA -0.059 4.412 4.470 0.000 0.000 0.291 658 S C 1.146 175.808 174.600 0.104 0.000 1.306 658 S CA 0.017 58.223 58.200 0.010 0.000 1.056 658 S CB 0.323 63.527 63.200 0.007 0.000 0.836 658 S HN 0.665 nan 8.310 nan 0.000 0.504 659 N N 2.593 121.364 118.700 0.119 0.000 2.430 659 N HA -0.079 4.662 4.740 0.000 0.000 0.186 659 N C 0.740 176.305 175.510 0.092 0.000 1.032 659 N CA 0.994 54.122 53.050 0.130 0.000 0.893 659 N CB -0.260 38.267 38.487 0.068 0.000 0.957 659 N HN 0.605 nan 8.380 nan 0.000 0.442 660 D N -0.146 120.296 120.400 0.071 0.000 2.312 660 D HA -0.007 4.633 4.640 0.000 0.000 0.211 660 D C -0.058 176.278 176.300 0.061 0.000 0.964 660 D CA 0.891 54.921 54.000 0.050 0.000 0.877 660 D CB 0.227 41.047 40.800 0.033 0.000 0.924 660 D HN 0.307 nan 8.370 nan 0.000 0.515 661 K N 0.366 120.825 120.400 0.098 0.000 2.244 661 K HA 0.421 4.741 4.320 0.000 0.000 0.260 661 K C -0.570 176.148 176.600 0.197 0.000 0.951 661 K CA -0.732 55.619 56.287 0.106 0.000 0.826 661 K CB 3.125 35.664 32.500 0.065 0.000 1.108 661 K HN -0.287 nan 8.250 nan 0.000 0.433 662 V N 5.469 125.452 119.914 0.115 0.000 2.585 662 V HA 0.056 4.176 4.120 0.000 0.000 0.296 662 V C 0.276 176.465 176.094 0.159 0.000 1.035 662 V CA 0.471 62.820 62.300 0.081 0.000 1.084 662 V CB -0.405 31.437 31.823 0.032 0.000 0.953 662 V HN 0.898 nan 8.190 nan 0.000 0.483 663 H N 1.608 120.674 119.070 -0.006 0.000 2.987 663 H HA 0.414 4.970 4.556 0.000 0.000 0.316 663 H C -1.286 174.035 175.328 -0.013 0.000 1.380 663 H CA -0.852 55.190 56.048 -0.010 0.000 1.160 663 H CB 1.553 31.310 29.762 -0.010 0.000 1.865 663 H HN 0.405 nan 8.280 nan 0.000 0.521 664 T N 1.766 116.315 114.554 -0.008 0.000 2.855 664 T HA 0.490 4.841 4.350 0.000 0.000 0.281 664 T C -0.301 174.417 174.700 0.030 0.000 1.007 664 T CA -0.447 61.614 62.100 -0.064 0.000 1.009 664 T CB 1.476 70.327 68.868 -0.029 0.000 0.983 664 T HN 0.591 nan 8.240 nan 0.000 0.455 665 T N 3.185 117.734 114.554 -0.007 0.000 2.856 665 T HA 0.623 4.973 4.350 0.000 0.000 0.283 665 T C -0.595 174.111 174.700 0.010 0.000 1.008 665 T CA -0.681 61.446 62.100 0.044 0.000 0.997 665 T CB 0.774 69.676 68.868 0.056 0.000 0.992 665 T HN 0.337 nan 8.240 nan 0.000 0.454 666 L N 2.795 124.025 121.223 0.011 0.000 2.377 666 L HA 0.437 4.777 4.340 0.000 0.000 0.270 666 L C 0.079 176.959 176.870 0.018 0.000 0.991 666 L CA -0.631 54.214 54.840 0.007 0.000 0.851 666 L CB 1.562 43.621 42.059 -0.000 0.000 1.218 666 L HN 0.579 nan 8.230 nan 0.000 0.420 667 E N 2.703 122.914 120.200 0.019 0.000 2.249 667 E HA 0.516 4.866 4.350 0.000 0.000 0.280 667 E C -0.773 175.841 176.600 0.023 0.000 1.016 667 E CA -0.514 55.901 56.400 0.024 0.000 0.830 667 E CB 2.533 32.245 29.700 0.019 0.000 1.081 667 E HN 0.365 nan 8.360 nan 0.000 0.395 668 V N 0.361 120.292 119.914 0.029 0.000 2.914 668 V HA 0.582 4.703 4.120 0.000 0.000 0.314 668 V C -2.727 173.377 176.094 0.016 0.000 1.084 668 V CA -3.119 59.195 62.300 0.025 0.000 0.963 668 V CB 1.508 33.355 31.823 0.039 0.000 1.025 668 V HN 0.461 nan 8.190 nan 0.000 0.432 669 P HA 0.125 nan 4.420 nan 0.000 0.267 669 P C -0.478 176.820 177.300 -0.002 0.000 1.200 669 P CA 0.203 63.302 63.100 -0.002 0.000 0.772 669 P CB 0.361 32.054 31.700 -0.011 0.000 0.855 670 E N 1.109 121.306 120.200 -0.005 0.000 2.289 670 E HA 0.266 4.616 4.350 0.000 0.000 0.278 670 E C -0.311 176.276 176.600 -0.021 0.000 1.032 670 E CA -0.164 56.231 56.400 -0.008 0.000 0.854 670 E CB 0.541 30.237 29.700 -0.006 0.000 1.046 670 E HN 0.327 nan 8.360 nan 0.000 0.409 671 T N 1.951 116.487 114.554 -0.030 0.000 2.773 671 T HA 0.325 4.675 4.350 0.000 0.000 0.278 671 T C -0.688 173.981 174.700 -0.051 0.000 1.011 671 T CA -0.646 61.428 62.100 -0.044 0.000 1.014 671 T CB 1.032 69.865 68.868 -0.059 0.000 1.293 671 T HN 0.243 nan 8.240 nan 0.000 0.554 672 V N 3.718 123.596 119.914 -0.060 0.000 2.694 672 V HA 0.042 4.162 4.120 0.000 0.000 0.306 672 V C 1.684 177.706 176.094 -0.121 0.000 1.054 672 V CA 0.640 62.898 62.300 -0.069 0.000 1.161 672 V CB 0.463 32.248 31.823 -0.063 0.000 0.916 672 V HN 1.055 nan 8.190 nan 0.000 0.490 673 D N 3.772 124.096 120.400 -0.128 0.000 2.154 673 D HA -0.260 4.381 4.640 0.000 0.000 0.190 673 D C 1.768 177.681 176.300 -0.645 0.000 1.003 673 D CA 2.292 56.153 54.000 -0.232 0.000 0.849 673 D CB -0.835 39.937 40.800 -0.047 0.000 0.942 673 D HN 0.774 nan 8.370 nan 0.000 0.446 674 C N -0.715 118.180 119.300 -0.675 0.000 2.511 674 C HA 0.328 4.788 4.460 0.000 0.000 0.277 674 C C 2.368 177.194 174.990 -0.273 0.000 1.451 674 C CA -0.476 58.044 59.018 -0.831 0.000 1.735 674 C CB -1.712 25.824 27.740 -0.340 0.000 1.704 674 C HN 0.338 nan 8.230 nan 0.000 0.571 675 L N -0.150 120.966 121.223 -0.180 0.000 2.664 675 L HA 0.141 4.481 4.340 0.000 0.000 0.233 675 L C 2.682 179.485 176.870 -0.112 0.000 1.113 675 L CA 0.259 55.047 54.840 -0.087 0.000 0.896 675 L CB -0.614 41.382 42.059 -0.106 0.000 1.163 675 L HN 0.227 nan 8.230 nan 0.000 0.497 676 Q N 1.392 121.130 119.800 -0.104 0.000 2.181 676 Q HA -0.126 4.215 4.340 0.000 0.000 0.205 676 Q C 2.150 178.147 176.000 -0.005 0.000 0.980 676 Q CA 1.908 57.680 55.803 -0.052 0.000 0.862 676 Q CB -0.408 28.311 28.738 -0.031 0.000 0.905 676 Q HN 0.407 nan 8.270 nan 0.000 0.429 677 G N 0.172 109.016 108.800 0.073 0.000 2.485 677 G HA2 -0.240 3.721 3.960 0.000 0.000 0.221 677 G HA3 -0.240 3.721 3.960 0.000 0.000 0.221 677 G C 1.231 176.153 174.900 0.036 0.000 1.115 677 G CA 0.956 46.159 45.100 0.171 0.000 0.751 677 G HN 0.412 nan 8.290 nan 0.000 0.567 678 L N -0.384 120.658 121.223 -0.301 0.000 2.141 678 L HA 0.055 4.395 4.340 0.000 0.000 0.209 678 L C 2.722 179.509 176.870 -0.138 0.000 1.094 678 L CA 0.512 55.110 54.840 -0.404 0.000 0.763 678 L CB -0.189 41.536 42.059 -0.557 0.000 0.908 678 L HN 0.210 nan 8.230 nan 0.000 0.437 679 L N -1.168 120.007 121.223 -0.080 0.000 2.202 679 L HA -0.012 4.329 4.340 0.000 0.000 0.205 679 L C 1.946 178.837 176.870 0.035 0.000 1.083 679 L CA 0.433 55.257 54.840 -0.026 0.000 0.790 679 L CB -0.435 41.610 42.059 -0.023 0.000 0.942 679 L HN 0.226 nan 8.230 nan 0.000 0.452 680 N N -0.084 118.660 118.700 0.072 0.000 2.396 680 N HA -0.126 4.615 4.740 0.000 0.000 0.180 680 N C 1.684 177.313 175.510 0.199 0.000 1.028 680 N CA 0.670 53.823 53.050 0.172 0.000 0.893 680 N CB -0.150 38.452 38.487 0.192 0.000 0.967 680 N HN 0.058 nan 8.380 nan 0.000 0.440 681 V N 1.112 121.099 119.914 0.122 0.000 2.667 681 V HA -0.072 4.048 4.120 0.000 0.000 0.252 681 V C 1.772 177.914 176.094 0.081 0.000 1.065 681 V CA 0.768 63.132 62.300 0.105 0.000 1.083 681 V CB -0.274 31.630 31.823 0.134 0.000 0.692 681 V HN 0.139 nan 8.190 nan 0.000 0.468 682 I N 1.089 121.694 120.570 0.058 0.000 2.179 682 I HA -0.114 4.056 4.170 0.000 0.000 0.242 682 I C 0.047 176.179 176.117 0.026 0.000 1.088 682 I CA 1.707 63.013 61.300 0.010 0.000 1.357 682 I CB -2.818 35.161 38.000 -0.035 0.000 1.051 682 I HN 0.370 nan 8.210 nan 0.000 0.409 683 P HA -0.111 nan 4.420 nan 0.000 0.218 683 P C 2.110 179.462 177.300 0.086 0.000 1.149 683 P CA 0.937 64.078 63.100 0.067 0.000 0.817 683 P CB 0.035 31.774 31.700 0.065 0.000 0.785 684 L N -0.510 120.771 121.223 0.097 0.000 2.093 684 L HA -0.132 4.208 4.340 0.000 0.000 0.208 684 L C 2.298 179.208 176.870 0.068 0.000 1.085 684 L CA 1.906 56.800 54.840 0.089 0.000 0.755 684 L CB -1.604 40.526 42.059 0.118 0.000 0.904 684 L HN 0.121 nan 8.230 nan 0.000 0.435 685 Q N -0.605 119.224 119.800 0.048 0.000 2.084 685 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 685 Q C 2.358 178.411 176.000 0.089 0.000 0.978 685 Q CA 1.248 57.073 55.803 0.036 0.000 0.844 685 Q CB -0.093 28.645 28.738 -0.000 0.000 0.898 685 Q HN 0.447 nan 8.270 nan 0.000 0.426 686 L N 0.065 121.357 121.223 0.116 0.000 2.056 686 L HA -0.179 4.161 4.340 0.000 0.000 0.207 686 L C 2.310 179.393 176.870 0.355 0.000 1.078 686 L CA 0.871 55.866 54.840 0.257 0.000 0.749 686 L CB -0.325 41.885 42.059 0.253 0.000 0.901 686 L HN 0.250 nan 8.230 nan 0.000 0.433 687 I N -0.252 120.455 120.570 0.229 0.000 2.163 687 I HA -0.333 3.837 4.170 0.000 0.000 0.243 687 I C 2.833 179.046 176.117 0.159 0.000 1.085 687 I CA 1.737 63.155 61.300 0.197 0.000 1.347 687 I CB -0.303 37.764 38.000 0.111 0.000 1.044 687 I HN 0.363 nan 8.210 nan 0.000 0.408 688 S N 0.246 116.011 115.700 0.108 0.000 2.368 688 S HA -0.291 4.179 4.470 0.000 0.000 0.225 688 S C 2.126 176.737 174.600 0.018 0.000 1.030 688 S CA 1.170 59.401 58.200 0.050 0.000 0.999 688 S CB -0.991 62.227 63.200 0.031 0.000 0.844 688 S HN 0.529 nan 8.310 nan 0.000 0.459 689 Y N 1.064 121.318 120.300 -0.077 0.000 2.089 689 Y HA -0.090 4.461 4.550 0.000 0.000 0.282 689 Y C 1.994 177.734 175.900 -0.267 0.000 1.139 689 Y CA 1.490 59.454 58.100 -0.227 0.000 1.123 689 Y CB -0.826 37.451 38.460 -0.305 0.000 0.980 689 Y HN 0.304 nan 8.280 nan 0.000 0.493 690 W N 0.081 121.361 121.300 -0.032 0.000 2.425 690 W HA -0.095 4.565 4.660 0.001 0.000 0.277 690 W C 2.234 178.679 176.519 -0.124 0.000 1.231 690 W CA 0.836 58.118 57.345 -0.105 0.000 1.248 690 W CB -0.272 29.227 29.460 0.066 0.000 1.117 690 W HN 0.091 nan 8.180 nan 0.000 0.568 691 L N -0.247 121.035 121.223 0.099 0.000 2.056 691 L HA -0.184 4.156 4.340 0.000 0.000 0.207 691 L C 2.653 179.485 176.870 -0.063 0.000 1.078 691 L CA 1.280 56.140 54.840 0.033 0.000 0.749 691 L CB -1.054 41.022 42.059 0.028 0.000 0.901 691 L HN -0.012 nan 8.230 nan 0.000 0.433 692 A N -0.505 122.209 122.820 -0.177 0.000 1.933 692 A HA -0.134 4.186 4.320 0.000 0.000 0.218 692 A C 2.306 179.723 177.584 -0.279 0.000 1.175 692 A CA 1.624 53.498 52.037 -0.271 0.000 0.628 692 A CB -0.705 18.070 19.000 -0.375 0.000 0.814 692 A HN 0.190 nan 8.150 nan 0.000 0.444 693 V N 1.000 120.698 119.914 -0.361 0.000 2.237 693 V HA -0.284 3.836 4.120 0.000 0.000 0.245 693 V C 2.192 178.266 176.094 -0.034 0.000 1.046 693 V CA 2.054 64.206 62.300 -0.247 0.000 1.007 693 V CB -1.030 30.570 31.823 -0.371 0.000 0.638 693 V HN 0.598 nan 8.190 nan 0.000 0.445 694 N N -0.010 118.720 118.700 0.050 0.000 2.314 694 N HA -0.225 4.515 4.740 0.000 0.000 0.191 694 N C 1.749 177.271 175.510 0.021 0.000 1.007 694 N CA 1.441 54.529 53.050 0.062 0.000 0.883 694 N CB -0.114 38.418 38.487 0.076 0.000 0.969 694 N HN 0.513 nan 8.380 nan 0.000 0.441 695 R N -1.014 119.477 120.500 -0.016 0.000 2.365 695 R HA 0.135 4.476 4.340 0.000 0.000 0.223 695 R C 1.128 177.416 176.300 -0.020 0.000 0.899 695 R CA 0.463 56.554 56.100 -0.014 0.000 1.059 695 R CB 0.782 31.069 30.300 -0.021 0.000 1.086 695 R HN 0.153 nan 8.270 nan 0.000 0.522 696 G N 1.365 110.143 108.800 -0.037 0.000 2.157 696 G HA2 -0.249 3.711 3.960 0.000 0.000 0.239 696 G HA3 -0.249 3.711 3.960 0.000 0.000 0.239 696 G C 0.182 175.055 174.900 -0.045 0.000 0.982 696 G CA -0.337 44.750 45.100 -0.022 0.000 0.650 696 G HN 0.171 nan 8.290 nan 0.000 0.527 697 I N 1.264 121.765 120.570 -0.114 0.000 2.575 697 I HA 0.317 4.487 4.170 0.000 0.000 0.285 697 I C 0.406 176.414 176.117 -0.181 0.000 1.085 697 I CA -0.417 60.785 61.300 -0.164 0.000 1.403 697 I CB 0.850 38.647 38.000 -0.338 0.000 1.409 697 I HN 0.117 nan 8.210 nan 0.000 0.557 698 D N 4.763 125.096 120.400 -0.113 0.000 2.225 698 D HA 0.220 4.861 4.640 0.000 0.000 0.248 698 D C 0.446 176.649 176.300 -0.162 0.000 1.096 698 D CA -0.480 53.462 54.000 -0.097 0.000 0.863 698 D CB 1.702 42.523 40.800 0.035 0.000 1.156 698 D HN 0.290 nan 8.370 nan 0.000 0.450 699 V N -0.117 119.641 119.914 -0.260 0.000 3.483 699 V HA 0.373 4.494 4.120 0.000 0.000 0.301 699 V C -0.003 176.069 176.094 -0.038 0.000 1.389 699 V CA -0.198 61.989 62.300 -0.187 0.000 1.101 699 V CB -0.088 31.589 31.823 -0.244 0.000 0.971 699 V HN 0.288 nan 8.190 nan 0.000 0.434 700 D N 0.000 120.423 120.400 0.038 0.000 6.856 700 D HA 0.000 4.640 4.640 0.000 0.000 0.175 700 D CA 0.000 54.057 54.000 0.095 0.000 0.868 700 D CB 0.000 40.940 40.800 0.234 0.000 0.688 700 D HN 0.000 nan 8.370 nan 0.000 0.683