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 1vq0_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHMIYYGTM FDHKVRFSIV RMREVVEEAR NRHALSYLAT VVLGRALIGA DATA SEQUENCE ALVTPWLAEK ERWTLDIEGN GPIRRVVAQS TSEFTVRGYV ANPKVELPLN DATA SEQUENCE EKGKFDVAGA IGQGVLRVVR DLGLKTPFVS QVPLVSGEIA EDLAYYFAVS DATA SEQUENCE EQIPSAFSIG VLVDSDGVKI AGGFAVQIID RTLEQEKVEM IEKNIKNLPS DATA SEQUENCE ISKLFQEAEP LDVLERIFGE KVGFVETAEI KYKCDCNREK AKNALLVLDK DATA SEQUENCE KELEDMRKEG KGEVVCKWCN TRYVFSEEEL EELLKFKVDD 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.208 175.328 -0.200 0.000 0.993 -2 H CA 0.000 55.905 56.048 -0.238 0.000 1.023 -2 H CB 0.000 29.643 29.762 -0.198 0.000 1.292 -1 H N 4.438 123.680 119.070 0.286 0.000 2.577 -1 H HA 0.133 4.689 4.556 -0.001 0.000 0.306 -1 H C -0.176 175.420 175.328 0.447 0.000 1.109 -1 H CA 0.234 56.462 56.048 0.301 0.000 1.063 -1 H CB -0.338 29.540 29.762 0.192 0.000 1.535 -1 H HN 0.720 nan 8.280 nan 0.000 0.532 0 H N -2.009 117.336 119.070 0.458 0.000 3.225 0 H HA 0.376 4.932 4.556 -0.000 0.000 0.205 0 H C -0.907 174.514 175.328 0.155 0.000 1.314 0 H CA -0.297 55.940 56.048 0.315 0.000 1.336 0 H CB -0.171 29.749 29.762 0.263 0.000 2.276 0 H HN 0.005 nan 8.280 nan 0.000 0.535 1 M N 2.333 121.932 119.600 -0.001 0.000 2.327 1 M HA 0.443 4.922 4.480 -0.001 0.000 0.298 1 M C -1.529 174.672 176.300 -0.166 0.000 1.065 1 M CA -0.940 54.175 55.300 -0.308 0.000 0.916 1 M CB 2.873 35.160 32.600 -0.521 0.000 1.630 1 M HN 0.562 nan 8.290 nan 0.000 0.442 2 I N 3.206 123.606 120.570 -0.283 0.000 2.493 2 I HA 0.511 4.680 4.170 -0.001 0.000 0.298 2 I C -1.717 174.263 176.117 -0.228 0.000 0.998 2 I CA -0.540 60.714 61.300 -0.076 0.000 1.137 2 I CB 1.542 39.547 38.000 0.009 0.000 1.310 2 I HN 0.566 nan 8.210 nan 0.000 0.445 3 Y N 6.712 127.044 120.300 0.053 0.000 2.393 3 Y HA 0.613 5.163 4.550 -0.001 0.000 0.341 3 Y C -0.780 175.218 175.900 0.163 0.000 0.988 3 Y CA -0.771 57.332 58.100 0.005 0.000 1.078 3 Y CB 1.394 39.854 38.460 0.000 0.000 1.203 3 Y HN 0.457 nan 8.280 nan 0.000 0.453 4 Y N -0.750 119.587 120.300 0.062 0.000 2.624 4 Y HA 0.963 5.512 4.550 -0.001 0.000 0.334 4 Y C -0.406 175.259 175.900 -0.391 0.000 1.155 4 Y CA -1.475 56.531 58.100 -0.156 0.000 1.046 4 Y CB 1.602 39.945 38.460 -0.194 0.000 1.316 4 Y HN 0.841 nan 8.280 nan 0.000 0.457 5 G N 0.121 108.444 108.800 -0.795 0.000 2.341 5 G HA2 0.544 4.503 3.960 -0.001 0.000 0.299 5 G HA3 0.544 4.503 3.960 -0.001 0.000 0.299 5 G C -1.447 172.958 174.900 -0.826 0.000 1.274 5 G CA -0.361 44.333 45.100 -0.677 0.000 0.853 5 G HN 1.335 nan 8.290 nan 0.000 0.493 6 T N -2.337 112.000 114.554 -0.362 0.000 2.906 6 T HA 0.805 5.154 4.350 -0.001 0.000 0.295 6 T C -0.498 174.059 174.700 -0.239 0.000 1.075 6 T CA -0.831 61.135 62.100 -0.223 0.000 1.005 6 T CB 2.107 70.896 68.868 -0.132 0.000 1.136 6 T HN 0.587 nan 8.240 nan 0.000 0.498 7 M N 1.227 120.611 119.600 -0.361 0.000 2.619 7 M HA 0.527 5.006 4.480 -0.001 0.000 0.297 7 M C -1.247 174.756 176.300 -0.495 0.000 1.229 7 M CA -0.769 54.089 55.300 -0.737 0.000 0.860 7 M CB 1.264 32.946 32.600 -1.531 0.000 1.741 7 M HN 0.857 nan 8.290 nan 0.000 0.462 8 F N 1.393 121.263 119.950 -0.135 0.000 2.576 8 F HA -0.185 4.341 4.527 -0.001 0.000 0.316 8 F C 0.225 175.991 175.800 -0.055 0.000 1.063 8 F CA 0.458 58.419 58.000 -0.065 0.000 1.093 8 F CB -2.553 36.441 39.000 -0.010 0.000 1.399 8 F HN 0.806 nan 8.300 nan 0.000 0.819 9 D N 0.504 120.926 120.400 0.037 0.000 2.686 9 D HA -0.270 4.370 4.640 -0.001 0.000 0.235 9 D C 0.627 176.996 176.300 0.115 0.000 1.160 9 D CA 1.704 55.736 54.000 0.053 0.000 0.645 9 D CB -1.302 39.564 40.800 0.111 0.000 1.039 9 D HN 0.979 nan 8.370 nan 0.000 0.423 10 H N -2.737 116.342 119.070 0.014 0.000 3.047 10 H HA -0.206 4.350 4.556 -0.001 0.000 0.263 10 H C 1.331 176.662 175.328 0.004 0.000 1.168 10 H CA 1.596 57.641 56.048 -0.006 0.000 1.152 10 H CB -1.007 28.750 29.762 -0.008 0.000 1.278 10 H HN 0.375 nan 8.280 nan 0.000 0.339 11 K N 0.201 120.669 120.400 0.113 0.000 2.365 11 K HA 0.201 4.520 4.320 -0.001 0.000 0.197 11 K C 0.249 176.901 176.600 0.086 0.000 1.042 11 K CA 1.012 57.360 56.287 0.103 0.000 0.987 11 K CB 1.026 33.602 32.500 0.127 0.000 0.779 11 K HN 0.050 nan 8.250 nan 0.000 0.484 12 V N 2.280 122.246 119.914 0.087 0.000 2.735 12 V HA 0.318 4.438 4.120 -0.001 0.000 0.310 12 V C -0.475 175.619 176.094 -0.001 0.000 1.061 12 V CA -1.162 61.191 62.300 0.088 0.000 0.913 12 V CB 1.863 33.843 31.823 0.263 0.000 1.005 12 V HN 0.230 nan 8.190 nan 0.000 0.428 13 R N 3.123 123.585 120.500 -0.063 0.000 2.711 13 R HA 0.867 5.207 4.340 -0.001 0.000 0.284 13 R C -1.503 174.844 176.300 0.080 0.000 0.968 13 R CA -0.496 55.519 56.100 -0.142 0.000 0.924 13 R CB 2.234 32.246 30.300 -0.481 0.000 1.162 13 R HN 0.633 nan 8.270 nan 0.000 0.465 14 F N -1.360 118.765 119.950 0.293 0.000 2.613 14 F HA 0.775 5.301 4.527 -0.001 0.000 0.314 14 F C -1.148 174.983 175.800 0.551 0.000 1.075 14 F CA -1.200 57.038 58.000 0.396 0.000 0.945 14 F CB 2.297 41.505 39.000 0.346 0.000 1.310 14 F HN 0.552 nan 8.300 nan 0.000 0.467 15 S N 2.006 118.104 115.700 0.664 0.000 2.546 15 S HA 0.782 5.251 4.470 -0.001 0.000 0.272 15 S C -1.730 173.137 174.600 0.446 0.000 1.140 15 S CA -0.558 57.869 58.200 0.379 0.000 0.920 15 S CB 1.302 64.546 63.200 0.074 0.000 1.083 15 S HN 0.903 nan 8.310 nan 0.000 0.476 16 I N 3.942 124.766 120.570 0.424 0.000 2.692 16 I HA 0.764 4.933 4.170 -0.001 0.000 0.293 16 I C -1.604 174.762 176.117 0.415 0.000 1.200 16 I CA -0.559 60.996 61.300 0.426 0.000 1.036 16 I CB 1.806 40.006 38.000 0.332 0.000 1.258 16 I HN 0.467 nan 8.210 nan 0.000 0.421 17 V N 7.490 127.655 119.914 0.419 0.000 2.760 17 V HA 0.664 4.784 4.120 -0.001 0.000 0.309 17 V C -1.218 175.138 176.094 0.436 0.000 1.077 17 V CA -0.469 62.046 62.300 0.357 0.000 0.910 17 V CB 2.254 34.226 31.823 0.250 0.000 1.008 17 V HN 0.676 nan 8.190 nan 0.000 0.424 18 R N 7.326 128.050 120.500 0.372 0.000 2.360 18 R HA 0.563 4.903 4.340 -0.001 0.000 0.318 18 R C -0.368 176.144 176.300 0.353 0.000 0.950 18 R CA -0.412 55.928 56.100 0.400 0.000 0.837 18 R CB 1.511 32.023 30.300 0.354 0.000 1.165 18 R HN 0.892 nan 8.270 nan 0.000 0.458 19 M N 1.268 121.066 119.600 0.330 0.000 4.045 19 M HA 0.222 4.701 4.480 -0.001 0.000 0.498 19 M C 0.943 177.385 176.300 0.237 0.000 1.896 19 M CA -0.477 55.002 55.300 0.298 0.000 0.626 19 M CB 0.722 33.476 32.600 0.256 0.000 1.458 19 M HN 0.341 nan 8.290 nan 0.000 0.556 20 R N 0.780 121.405 120.500 0.210 0.000 2.117 20 R HA -0.100 4.240 4.340 -0.001 0.000 0.243 20 R C 1.137 177.494 176.300 0.095 0.000 1.143 20 R CA 2.271 58.436 56.100 0.108 0.000 0.968 20 R CB -0.600 29.697 30.300 -0.004 0.000 0.863 20 R HN 0.603 nan 8.270 nan 0.000 0.444 21 E N 0.665 120.946 120.200 0.135 0.000 2.110 21 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 21 E C 2.096 178.733 176.600 0.061 0.000 0.988 21 E CA 1.595 58.036 56.400 0.069 0.000 0.804 21 E CB 0.046 29.764 29.700 0.030 0.000 0.745 21 E HN 0.250 nan 8.360 nan 0.000 0.458 22 V N 0.715 120.711 119.914 0.137 0.000 2.307 22 V HA -0.211 3.909 4.120 -0.001 0.000 0.245 22 V C 2.327 178.518 176.094 0.162 0.000 1.045 22 V CA 1.285 63.696 62.300 0.185 0.000 1.024 22 V CB -0.298 31.674 31.823 0.249 0.000 0.651 22 V HN 0.124 nan 8.190 nan 0.000 0.449 23 V N 0.004 120.003 119.914 0.141 0.000 2.427 23 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 23 V C 2.519 178.641 176.094 0.047 0.000 1.051 23 V CA 1.981 64.347 62.300 0.111 0.000 1.048 23 V CB -0.572 31.314 31.823 0.106 0.000 0.666 23 V HN 0.599 nan 8.190 nan 0.000 0.456 24 E N 1.014 121.232 120.200 0.030 0.000 2.085 24 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 24 E C 2.194 178.762 176.600 -0.053 0.000 0.994 24 E CA 1.979 58.376 56.400 -0.006 0.000 0.801 24 E CB -0.275 29.422 29.700 -0.006 0.000 0.743 24 E HN 0.719 nan 8.360 nan 0.000 0.453 25 E N -0.497 119.652 120.200 -0.084 0.000 2.106 25 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 25 E C 1.944 178.344 176.600 -0.332 0.000 0.984 25 E CA 1.086 57.370 56.400 -0.193 0.000 0.806 25 E CB -0.287 29.297 29.700 -0.194 0.000 0.750 25 E HN 0.312 nan 8.360 nan 0.000 0.458 26 A N 1.694 124.322 122.820 -0.321 0.000 1.908 26 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 26 A C 2.261 179.829 177.584 -0.026 0.000 1.181 26 A CA 1.709 53.614 52.037 -0.219 0.000 0.627 26 A CB -0.661 18.402 19.000 0.105 0.000 0.818 26 A HN 0.307 nan 8.150 nan 0.000 0.445 27 R N -0.299 120.187 120.500 -0.024 0.000 2.073 27 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 27 R C 1.763 178.038 176.300 -0.041 0.000 1.134 27 R CA 1.822 57.915 56.100 -0.012 0.000 0.952 27 R CB -0.310 29.977 30.300 -0.022 0.000 0.850 27 R HN 0.549 nan 8.270 nan 0.000 0.433 28 N N 0.577 119.229 118.700 -0.080 0.000 2.171 28 N HA -0.117 4.623 4.740 -0.001 0.000 0.184 28 N C 1.798 177.238 175.510 -0.116 0.000 1.021 28 N CA 1.162 54.159 53.050 -0.089 0.000 0.854 28 N CB -0.289 38.145 38.487 -0.089 0.000 0.994 28 N HN 0.278 nan 8.380 nan 0.000 0.426 29 R N 0.167 120.550 120.500 -0.196 0.000 2.083 29 R HA -0.057 4.282 4.340 -0.001 0.000 0.237 29 R C 1.373 177.528 176.300 -0.242 0.000 1.137 29 R CA 1.113 57.048 56.100 -0.275 0.000 0.951 29 R CB -0.242 29.785 30.300 -0.455 0.000 0.851 29 R HN 0.427 nan 8.270 nan 0.000 0.434 30 H N -0.652 118.387 119.070 -0.052 0.000 2.539 30 H HA 0.251 4.806 4.556 -0.001 0.000 0.269 30 H C 0.524 175.828 175.328 -0.039 0.000 0.980 30 H CA 0.593 56.628 56.048 -0.022 0.000 1.152 30 H CB 0.521 30.288 29.762 0.009 0.000 1.407 30 H HN 0.257 nan 8.280 nan 0.000 0.564 31 A N 1.213 124.056 122.820 0.039 0.000 2.610 31 A HA -0.212 4.107 4.320 -0.001 0.000 0.299 31 A C 0.396 177.965 177.584 -0.025 0.000 1.487 31 A CA 0.151 52.180 52.037 -0.014 0.000 0.743 31 A CB -2.633 16.355 19.000 -0.021 0.000 1.070 31 A HN 0.366 nan 8.150 nan 0.000 0.439 32 L N 0.947 122.158 121.223 -0.019 0.000 2.456 32 L HA 0.294 4.633 4.340 -0.001 0.000 0.272 32 L C 1.516 178.301 176.870 -0.141 0.000 1.189 32 L CA 0.312 55.120 54.840 -0.053 0.000 0.846 32 L CB 0.833 42.873 42.059 -0.032 0.000 1.111 32 L HN 0.836 nan 8.230 nan 0.000 0.475 33 S N 1.508 117.119 115.700 -0.148 0.000 2.596 33 S HA 0.041 4.510 4.470 -0.001 0.000 0.260 33 S C 1.012 175.459 174.600 -0.255 0.000 1.336 33 S CA -0.328 57.737 58.200 -0.224 0.000 0.993 33 S CB 0.351 63.481 63.200 -0.116 0.000 0.923 33 S HN 0.422 nan 8.310 nan 0.000 0.567 34 Y N 0.257 120.464 120.300 -0.154 0.000 2.128 34 Y HA -0.076 4.474 4.550 0.000 0.000 0.284 34 Y C 2.359 177.860 175.900 -0.665 0.000 1.154 34 Y CA 1.368 59.246 58.100 -0.369 0.000 1.149 34 Y CB -1.030 37.254 38.460 -0.292 0.000 0.976 34 Y HN 0.593 nan 8.280 nan 0.000 0.505 35 L N 0.219 121.239 121.223 -0.338 0.000 2.046 35 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 35 L C 2.297 179.057 176.870 -0.184 0.000 1.077 35 L CA 2.063 56.717 54.840 -0.310 0.000 0.747 35 L CB -1.111 40.957 42.059 0.016 0.000 0.896 35 L HN 0.122 nan 8.230 nan 0.000 0.432 36 A N -1.730 121.017 122.820 -0.122 0.000 2.015 36 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 36 A C 2.207 179.741 177.584 -0.083 0.000 1.163 36 A CA 1.881 53.868 52.037 -0.085 0.000 0.646 36 A CB -1.084 17.874 19.000 -0.071 0.000 0.806 36 A HN 0.519 nan 8.150 nan 0.000 0.448 37 T N -0.341 114.147 114.554 -0.110 0.000 2.720 37 T HA -0.130 4.220 4.350 -0.001 0.000 0.268 37 T C 1.854 176.511 174.700 -0.071 0.000 1.037 37 T CA 1.738 63.793 62.100 -0.075 0.000 1.144 37 T CB -0.349 68.473 68.868 -0.076 0.000 0.864 37 T HN 0.171 nan 8.240 nan 0.000 0.444 38 V N 0.960 120.791 119.914 -0.140 0.000 2.379 38 V HA -0.098 4.022 4.120 -0.001 0.000 0.245 38 V C 2.623 178.699 176.094 -0.031 0.000 1.044 38 V CA 1.063 63.311 62.300 -0.087 0.000 1.036 38 V CB -0.531 31.212 31.823 -0.132 0.000 0.664 38 V HN 0.303 nan 8.190 nan 0.000 0.453 39 V N -0.239 119.652 119.914 -0.039 0.000 2.244 39 V HA -0.227 3.892 4.120 -0.001 0.000 0.244 39 V C 2.381 178.470 176.094 -0.009 0.000 1.042 39 V CA 2.048 64.338 62.300 -0.017 0.000 1.006 39 V CB -0.634 31.174 31.823 -0.025 0.000 0.641 39 V HN 0.484 nan 8.190 nan 0.000 0.446 40 L N 1.413 122.629 121.223 -0.012 0.000 2.042 40 L HA -0.050 4.289 4.340 -0.001 0.000 0.210 40 L C 2.338 179.242 176.870 0.056 0.000 1.076 40 L CA 2.406 57.255 54.840 0.015 0.000 0.749 40 L CB -1.410 40.659 42.059 0.018 0.000 0.893 40 L HN 0.297 nan 8.230 nan 0.000 0.432 41 G N -0.909 107.920 108.800 0.050 0.000 2.440 41 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.218 41 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.218 41 G C 1.776 176.717 174.900 0.069 0.000 1.154 41 G CA 0.746 45.888 45.100 0.070 0.000 0.767 41 G HN 0.382 nan 8.290 nan 0.000 0.552 42 R N 0.387 120.914 120.500 0.045 0.000 2.096 42 R HA 0.014 4.353 4.340 -0.001 0.000 0.235 42 R C 3.019 179.355 176.300 0.060 0.000 1.127 42 R CA 1.108 57.234 56.100 0.044 0.000 0.968 42 R CB -0.336 29.979 30.300 0.026 0.000 0.861 42 R HN 0.373 nan 8.270 nan 0.000 0.440 43 A N 1.244 124.098 122.820 0.057 0.000 1.873 43 A HA -0.103 4.217 4.320 -0.001 0.000 0.215 43 A C 2.192 179.846 177.584 0.116 0.000 1.186 43 A CA 0.991 53.069 52.037 0.070 0.000 0.616 43 A CB -0.497 18.526 19.000 0.038 0.000 0.823 43 A HN 0.155 nan 8.150 nan 0.000 0.442 44 L N -0.555 120.743 121.223 0.124 0.000 2.042 44 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 44 L C 2.502 179.456 176.870 0.140 0.000 1.076 44 L CA 1.415 56.346 54.840 0.150 0.000 0.749 44 L CB -0.623 41.546 42.059 0.182 0.000 0.893 44 L HN 0.379 nan 8.230 nan 0.000 0.432 45 I N -0.192 120.456 120.570 0.131 0.000 2.127 45 I HA -0.235 3.934 4.170 -0.001 0.000 0.241 45 I C 2.702 178.909 176.117 0.150 0.000 1.075 45 I CA 1.522 62.903 61.300 0.136 0.000 1.334 45 I CB -1.039 37.032 38.000 0.118 0.000 1.040 45 I HN 0.279 nan 8.210 nan 0.000 0.405 46 G N 0.695 109.585 108.800 0.151 0.000 2.631 46 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.219 46 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.219 46 G C 1.845 176.823 174.900 0.129 0.000 1.214 46 G CA 1.270 46.471 45.100 0.168 0.000 0.785 46 G HN 0.523 nan 8.290 nan 0.000 0.596 47 A N 1.084 123.990 122.820 0.144 0.000 1.917 47 A HA 0.110 4.430 4.320 -0.001 0.000 0.219 47 A C 2.869 180.402 177.584 -0.085 0.000 1.182 47 A CA 2.861 54.937 52.037 0.064 0.000 0.633 47 A CB -0.967 18.181 19.000 0.246 0.000 0.819 47 A HN 1.088 nan 8.150 nan 0.000 0.448 48 A N -0.486 122.340 122.820 0.010 0.000 1.902 48 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 48 A C 2.139 179.679 177.584 -0.073 0.000 1.181 48 A CA 1.512 53.546 52.037 -0.005 0.000 0.623 48 A CB -0.611 18.434 19.000 0.075 0.000 0.818 48 A HN 0.492 nan 8.150 nan 0.000 0.443 49 L N 0.006 121.220 121.223 -0.014 0.000 2.191 49 L HA -0.143 4.197 4.340 -0.001 0.000 0.212 49 L C 2.339 179.027 176.870 -0.304 0.000 1.103 49 L CA 1.336 56.148 54.840 -0.047 0.000 0.769 49 L CB -0.322 41.846 42.059 0.181 0.000 0.908 49 L HN 0.486 nan 8.230 nan 0.000 0.438 50 V N -5.077 114.656 119.914 -0.301 0.000 3.608 50 V HA -0.043 4.076 4.120 -0.001 0.000 0.269 50 V C 2.355 178.116 176.094 -0.555 0.000 1.245 50 V CA 0.879 62.959 62.300 -0.367 0.000 1.138 50 V CB -0.855 30.698 31.823 -0.451 0.000 0.841 50 V HN 0.489 nan 8.190 nan 0.000 0.451 51 T N -0.604 113.629 114.554 -0.534 0.000 2.685 51 T HA -0.123 4.227 4.350 -0.001 0.000 0.268 51 T C -0.014 174.244 174.700 -0.736 0.000 1.034 51 T CA 2.033 63.799 62.100 -0.556 0.000 1.149 51 T CB -2.106 66.497 68.868 -0.441 0.000 0.860 51 T HN 0.516 nan 8.240 nan 0.000 0.449 52 P HA -0.003 nan 4.420 nan 0.000 0.228 52 P C 0.419 177.302 177.300 -0.696 0.000 1.151 52 P CA 0.708 63.156 63.100 -1.086 0.000 0.770 52 P CB -0.209 30.342 31.700 -1.915 0.000 0.786 53 W N -1.477 119.661 121.300 -0.270 0.000 2.870 53 W HA 0.326 4.986 4.660 -0.001 0.000 0.358 53 W C 0.223 176.677 176.519 -0.110 0.000 1.043 53 W CA -0.503 56.748 57.345 -0.155 0.000 1.692 53 W CB -0.608 28.779 29.460 -0.122 0.000 1.100 53 W HN -0.109 nan 8.180 nan 0.000 0.557 54 L N 1.056 122.258 121.223 -0.036 0.000 2.452 54 L HA 0.417 4.756 4.340 -0.001 0.000 0.267 54 L C 1.196 178.073 176.870 0.011 0.000 1.188 54 L CA -0.463 54.377 54.840 -0.001 0.000 0.821 54 L CB -0.058 41.950 42.059 -0.086 0.000 1.102 54 L HN -0.223 nan 8.230 nan 0.000 0.470 55 A N 1.629 124.484 122.820 0.057 0.000 2.346 55 A HA 0.087 4.407 4.320 -0.001 0.000 0.255 55 A C 0.227 177.816 177.584 0.008 0.000 1.113 55 A CA -0.279 51.785 52.037 0.045 0.000 0.798 55 A CB 0.120 19.164 19.000 0.073 0.000 1.073 55 A HN 0.798 nan 8.150 nan 0.000 0.502 56 E N -0.110 120.097 120.200 0.011 0.000 2.366 56 E HA 0.164 4.514 4.350 -0.001 0.000 0.266 56 E C -0.377 176.222 176.600 -0.001 0.000 1.015 56 E CA 0.188 56.585 56.400 -0.004 0.000 0.906 56 E CB -0.008 29.698 29.700 0.009 0.000 0.979 56 E HN 0.538 nan 8.360 nan 0.000 0.443 57 K N 1.662 122.050 120.400 -0.020 0.000 3.341 57 K HA -0.246 4.074 4.320 -0.001 0.000 0.305 57 K C -0.220 176.379 176.600 -0.002 0.000 1.270 57 K CA 1.012 57.290 56.287 -0.015 0.000 0.897 57 K CB -1.058 31.440 32.500 -0.002 0.000 1.264 57 K HN 0.668 nan 8.250 nan 0.000 0.468 58 E N 1.460 121.664 120.200 0.005 0.000 2.338 58 E HA 0.115 4.465 4.350 -0.001 0.000 0.272 58 E C -0.553 176.067 176.600 0.033 0.000 1.029 58 E CA -0.335 56.093 56.400 0.046 0.000 0.872 58 E CB 0.660 30.414 29.700 0.091 0.000 1.015 58 E HN 0.101 nan 8.360 nan 0.000 0.417 59 R N 3.970 124.500 120.500 0.049 0.000 2.294 59 R HA 0.270 4.610 4.340 -0.001 0.000 0.319 59 R C -1.277 175.112 176.300 0.148 0.000 0.984 59 R CA -0.582 55.551 56.100 0.055 0.000 0.861 59 R CB 1.051 31.342 30.300 -0.015 0.000 1.104 59 R HN 0.539 nan 8.270 nan 0.000 0.451 60 W N 3.265 124.545 121.300 -0.032 0.000 2.417 60 W HA 0.312 4.971 4.660 -0.001 0.000 0.315 60 W C -0.967 175.543 176.519 -0.015 0.000 1.045 60 W CA -0.258 57.084 57.345 -0.005 0.000 1.221 60 W CB 1.821 31.290 29.460 0.016 0.000 1.309 60 W HN 0.368 nan 8.180 nan 0.000 0.453 61 T N 7.158 121.552 114.554 -0.267 0.000 2.812 61 T HA 0.334 4.683 4.350 -0.001 0.000 0.282 61 T C -1.231 173.158 174.700 -0.518 0.000 0.990 61 T CA -0.617 61.373 62.100 -0.184 0.000 0.960 61 T CB 1.158 70.000 68.868 -0.044 0.000 0.948 61 T HN 0.347 nan 8.240 nan 0.000 0.438 62 L N 3.681 124.723 121.223 -0.302 0.000 2.260 62 L HA 0.613 4.952 4.340 -0.001 0.000 0.289 62 L C -0.679 176.084 176.870 -0.179 0.000 1.057 62 L CA -0.229 54.429 54.840 -0.304 0.000 0.811 62 L CB 0.701 42.728 42.059 -0.053 0.000 1.184 62 L HN 0.513 nan 8.230 nan 0.000 0.429 63 D N 5.623 125.897 120.400 -0.210 0.000 2.454 63 D HA 0.326 4.966 4.640 -0.001 0.000 0.247 63 D C -0.857 175.359 176.300 -0.141 0.000 1.129 63 D CA -0.127 53.774 54.000 -0.166 0.000 0.877 63 D CB 0.490 41.204 40.800 -0.144 0.000 1.082 63 D HN 0.489 nan 8.370 nan 0.000 0.537 64 I N 2.854 123.350 120.570 -0.123 0.000 2.315 64 I HA 0.296 4.466 4.170 -0.001 0.000 0.291 64 I C 0.323 176.390 176.117 -0.083 0.000 1.006 64 I CA -0.507 60.739 61.300 -0.089 0.000 1.265 64 I CB 1.333 39.290 38.000 -0.072 0.000 1.387 64 I HN 0.294 nan 8.210 nan 0.000 0.475 65 E N 4.892 125.055 120.200 -0.062 0.000 2.224 65 E HA 0.732 5.082 4.350 -0.001 0.000 0.265 65 E C -0.814 175.766 176.600 -0.034 0.000 0.878 65 E CA -0.568 55.802 56.400 -0.051 0.000 0.759 65 E CB 2.042 31.713 29.700 -0.048 0.000 1.164 65 E HN 0.767 nan 8.360 nan 0.000 0.414 66 G N 1.950 110.733 108.800 -0.030 0.000 2.687 66 G HA2 0.128 4.087 3.960 -0.001 0.000 0.291 66 G HA3 0.128 4.087 3.960 -0.001 0.000 0.291 66 G C -0.282 174.608 174.900 -0.017 0.000 1.420 66 G CA -0.647 44.441 45.100 -0.020 0.000 0.796 66 G HN 0.587 nan 8.290 nan 0.000 0.485 67 N N -0.580 118.113 118.700 -0.012 0.000 2.336 67 N HA 0.185 4.924 4.740 -0.001 0.000 0.189 67 N C 0.983 176.490 175.510 -0.007 0.000 1.113 67 N CA 0.441 53.486 53.050 -0.009 0.000 0.858 67 N CB 0.227 38.710 38.487 -0.007 0.000 0.970 67 N HN 0.695 nan 8.380 nan 0.000 0.471 68 G N 1.125 109.921 108.800 -0.006 0.000 2.651 68 G HA2 0.215 4.174 3.960 -0.001 0.000 0.260 68 G HA3 0.215 4.174 3.960 -0.001 0.000 0.260 68 G C -1.354 173.544 174.900 -0.004 0.000 1.216 68 G CA -0.954 44.145 45.100 -0.003 0.000 0.913 68 G HN 0.087 nan 8.290 nan 0.000 0.535 69 P HA -0.024 nan 4.420 nan 0.000 0.229 69 P C 1.704 179.001 177.300 -0.005 0.000 1.160 69 P CA 0.444 63.544 63.100 0.000 0.000 0.777 69 P CB 0.333 32.037 31.700 0.007 0.000 0.814 70 I N -0.574 119.991 120.570 -0.008 0.000 2.546 70 I HA -0.159 4.011 4.170 -0.001 0.000 0.255 70 I C 1.623 177.724 176.117 -0.026 0.000 1.163 70 I CA 0.925 62.214 61.300 -0.019 0.000 1.457 70 I CB 0.010 37.996 38.000 -0.024 0.000 1.092 70 I HN -0.129 nan 8.210 nan 0.000 0.434 71 R N -0.699 119.786 120.500 -0.024 0.000 1.656 71 R HA -0.241 4.099 4.340 -0.001 0.000 0.093 71 R C 0.735 177.011 176.300 -0.039 0.000 0.929 71 R CA 1.642 57.727 56.100 -0.026 0.000 1.941 71 R CB -1.158 29.131 30.300 -0.020 0.000 0.482 71 R HN 0.311 nan 8.270 nan 0.000 0.706 72 R N 0.543 121.011 120.500 -0.055 0.000 2.566 72 R HA 0.526 4.866 4.340 -0.001 0.000 0.271 72 R C -1.771 174.444 176.300 -0.143 0.000 1.071 72 R CA -0.448 55.598 56.100 -0.090 0.000 0.915 72 R CB 2.580 32.832 30.300 -0.081 0.000 1.228 72 R HN -0.014 nan 8.270 nan 0.000 0.449 73 V N 4.014 123.822 119.914 -0.176 0.000 2.525 73 V HA 0.508 4.628 4.120 -0.001 0.000 0.299 73 V C -0.865 175.066 176.094 -0.272 0.000 1.034 73 V CA -0.783 61.391 62.300 -0.211 0.000 0.863 73 V CB 1.911 33.663 31.823 -0.117 0.000 0.999 73 V HN 0.457 nan 8.190 nan 0.000 0.423 74 V N 3.562 123.217 119.914 -0.431 0.000 2.483 74 V HA 0.891 5.010 4.120 -0.001 0.000 0.297 74 V C 0.028 176.038 176.094 -0.141 0.000 1.027 74 V CA -0.421 61.632 62.300 -0.411 0.000 0.855 74 V CB 1.824 33.100 31.823 -0.910 0.000 0.995 74 V HN 1.028 nan 8.190 nan 0.000 0.424 75 A N 4.373 127.220 122.820 0.046 0.000 2.353 75 A HA 0.790 5.109 4.320 -0.001 0.000 0.299 75 A C -0.818 176.908 177.584 0.236 0.000 1.089 75 A CA -0.561 51.586 52.037 0.182 0.000 0.736 75 A CB 1.653 20.745 19.000 0.154 0.000 1.195 75 A HN 0.769 nan 8.150 nan 0.000 0.447 76 Q N 1.550 121.489 119.800 0.232 0.000 2.312 76 Q HA 0.665 5.005 4.340 -0.001 0.000 0.263 76 Q C -0.291 175.745 176.000 0.061 0.000 0.995 76 Q CA -0.414 55.459 55.803 0.117 0.000 0.853 76 Q CB 1.467 30.127 28.738 -0.130 0.000 1.300 76 Q HN 0.927 nan 8.270 nan 0.000 0.448 77 S N 1.615 117.395 115.700 0.132 0.000 2.638 77 S HA 0.835 5.305 4.470 -0.001 0.000 0.302 77 S C -0.386 174.212 174.600 -0.003 0.000 1.096 77 S CA -0.428 57.789 58.200 0.030 0.000 0.953 77 S CB 1.902 65.103 63.200 0.000 0.000 1.107 77 S HN 0.711 nan 8.310 nan 0.000 0.503 78 T N -2.100 112.399 114.554 -0.093 0.000 2.887 78 T HA 0.536 4.885 4.350 -0.001 0.000 0.292 78 T C 1.099 175.648 174.700 -0.252 0.000 1.087 78 T CA -0.122 61.905 62.100 -0.122 0.000 1.009 78 T CB 1.096 69.895 68.868 -0.114 0.000 1.203 78 T HN 0.987 nan 8.240 nan 0.000 0.518 79 S N -0.152 115.407 115.700 -0.236 0.000 2.447 79 S HA -0.078 4.391 4.470 -0.001 0.000 0.233 79 S C 0.930 175.243 174.600 -0.478 0.000 1.006 79 S CA 0.809 58.788 58.200 -0.369 0.000 0.957 79 S CB -0.721 62.356 63.200 -0.205 0.000 0.773 79 S HN 0.818 nan 8.310 nan 0.000 0.507 80 E N 0.714 120.763 120.200 -0.252 0.000 2.403 80 E HA 0.357 4.706 4.350 -0.001 0.000 0.187 80 E C -0.460 176.181 176.600 0.067 0.000 1.073 80 E CA -0.344 56.014 56.400 -0.070 0.000 0.888 80 E CB -0.829 28.868 29.700 -0.005 0.000 1.035 80 E HN 0.449 nan 8.360 nan 0.000 0.471 81 F N -0.024 119.881 119.950 -0.075 0.000 3.057 81 F HA -0.281 4.245 4.527 -0.001 0.000 0.287 81 F C 0.519 176.289 175.800 -0.049 0.000 0.834 81 F CA 0.994 58.944 58.000 -0.083 0.000 1.147 81 F CB -2.478 36.473 39.000 -0.082 0.000 1.245 81 F HN 0.093 nan 8.300 nan 0.000 0.509 82 T N -1.837 112.739 114.554 0.037 0.000 2.952 82 T HA 0.887 5.236 4.350 -0.001 0.000 0.286 82 T C -0.048 174.618 174.700 -0.057 0.000 1.024 82 T CA -0.127 61.976 62.100 0.006 0.000 1.029 82 T CB 2.625 71.478 68.868 -0.025 0.000 1.094 82 T HN 0.857 nan 8.240 nan 0.000 0.515 83 V N -0.762 119.086 119.914 -0.109 0.000 3.078 83 V HA 0.985 5.105 4.120 -0.001 0.000 0.311 83 V C -0.903 174.909 176.094 -0.470 0.000 1.138 83 V CA -1.503 60.696 62.300 -0.168 0.000 1.007 83 V CB 1.763 33.564 31.823 -0.038 0.000 1.045 83 V HN 1.472 nan 8.190 nan 0.000 0.432 84 R N 1.059 121.338 120.500 -0.370 0.000 2.733 84 R HA 0.960 5.300 4.340 -0.001 0.000 0.272 84 R C -0.388 176.042 176.300 0.216 0.000 1.029 84 R CA -0.403 55.431 56.100 -0.442 0.000 0.888 84 R CB 1.630 31.706 30.300 -0.372 0.000 1.251 84 R HN 1.964 nan 8.270 nan 0.000 0.464 85 G N -0.046 109.128 108.800 0.623 0.000 2.466 85 G HA2 0.513 4.472 3.960 -0.001 0.000 0.291 85 G HA3 0.513 4.472 3.960 -0.001 0.000 0.291 85 G C -2.109 173.131 174.900 0.566 0.000 1.460 85 G CA -0.423 45.031 45.100 0.591 0.000 0.791 85 G HN 0.933 nan 8.290 nan 0.000 0.505 86 Y N -2.117 118.218 120.300 0.059 0.000 2.702 86 Y HA 0.770 5.320 4.550 -0.000 0.000 0.336 86 Y C -0.841 174.929 175.900 -0.216 0.000 1.203 86 Y CA -1.199 56.744 58.100 -0.263 0.000 1.072 86 Y CB 1.086 39.361 38.460 -0.308 0.000 1.327 86 Y HN 1.385 nan 8.280 nan 0.000 0.456 87 V N -0.759 119.083 119.914 -0.120 0.000 3.001 87 V HA 0.924 5.044 4.120 -0.001 0.000 0.314 87 V C 0.679 176.777 176.094 0.008 0.000 1.099 87 V CA -0.383 61.852 62.300 -0.109 0.000 0.989 87 V CB 1.240 33.002 31.823 -0.102 0.000 1.040 87 V HN 1.482 nan 8.190 nan 0.000 0.434 88 A N 1.906 124.724 122.820 -0.003 0.000 1.969 88 A HA 0.059 4.379 4.320 -0.001 0.000 0.218 88 A C 1.194 178.774 177.584 -0.006 0.000 1.169 88 A CA 1.848 53.897 52.037 0.020 0.000 0.635 88 A CB -0.612 18.390 19.000 0.004 0.000 0.810 88 A HN 1.045 nan 8.150 nan 0.000 0.445 89 N N -0.651 118.036 118.700 -0.021 0.000 2.804 89 N HA 0.275 5.014 4.740 -0.001 0.000 0.251 89 N C -2.375 173.117 175.510 -0.031 0.000 1.250 89 N CA -2.253 50.784 53.050 -0.022 0.000 0.820 89 N CB 1.252 39.729 38.487 -0.016 0.000 1.156 89 N HN -0.050 nan 8.380 nan 0.000 0.512 90 P HA -0.061 nan 4.420 nan 0.000 0.222 90 P C 0.395 177.671 177.300 -0.039 0.000 1.147 90 P CA 0.942 64.017 63.100 -0.041 0.000 0.790 90 P CB 0.480 32.165 31.700 -0.025 0.000 0.780 91 K N -0.568 119.814 120.400 -0.030 0.000 2.387 91 K HA 0.147 4.466 4.320 -0.001 0.000 0.198 91 K C 0.322 176.911 176.600 -0.018 0.000 1.022 91 K CA -0.916 55.353 56.287 -0.031 0.000 1.128 91 K CB -0.827 31.660 32.500 -0.022 0.000 0.853 91 K HN 0.012 nan 8.250 nan 0.000 0.523 92 V N 1.857 121.762 119.914 -0.015 0.000 2.694 92 V HA -0.072 4.047 4.120 -0.001 0.000 0.306 92 V C -0.182 175.925 176.094 0.022 0.000 1.054 92 V CA 0.564 62.865 62.300 0.002 0.000 1.161 92 V CB 0.330 32.153 31.823 -0.001 0.000 0.916 92 V HN 0.330 nan 8.190 nan 0.000 0.490 93 E N 6.014 126.240 120.200 0.042 0.000 2.343 93 E HA 0.719 5.069 4.350 -0.001 0.000 0.270 93 E C -1.250 175.397 176.600 0.079 0.000 0.895 93 E CA -0.741 55.707 56.400 0.080 0.000 0.767 93 E CB 2.532 32.279 29.700 0.079 0.000 1.248 93 E HN 0.606 nan 8.360 nan 0.000 0.440 94 L N 1.386 122.674 121.223 0.108 0.000 2.540 94 L HA 0.475 4.815 4.340 -0.001 0.000 0.256 94 L C -2.425 174.493 176.870 0.081 0.000 1.001 94 L CA -2.069 52.819 54.840 0.081 0.000 0.843 94 L CB 2.091 44.198 42.059 0.080 0.000 1.436 94 L HN 0.405 nan 8.230 nan 0.000 0.410 95 P HA 0.202 nan 4.420 nan 0.000 0.268 95 P C -0.703 176.597 177.300 -0.000 0.000 1.208 95 P CA -0.309 62.801 63.100 0.017 0.000 0.777 95 P CB 0.396 32.100 31.700 0.006 0.000 0.875 96 L N 1.769 122.957 121.223 -0.058 0.000 2.483 96 L HA 0.042 4.381 4.340 -0.001 0.000 0.275 96 L C 1.398 178.232 176.870 -0.059 0.000 1.220 96 L CA -0.411 54.362 54.840 -0.112 0.000 0.833 96 L CB -0.213 41.731 42.059 -0.192 0.000 1.102 96 L HN 0.559 nan 8.230 nan 0.000 0.490 97 N N 0.703 119.373 118.700 -0.051 0.000 2.263 97 N HA -0.043 4.696 4.740 -0.001 0.000 0.239 97 N C 0.486 175.973 175.510 -0.039 0.000 1.317 97 N CA -0.123 52.909 53.050 -0.029 0.000 0.909 97 N CB 0.231 38.710 38.487 -0.013 0.000 1.171 97 N HN 0.564 nan 8.380 nan 0.000 0.492 98 E N -0.512 119.672 120.200 -0.026 0.000 2.153 98 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 98 E C 0.851 177.432 176.600 -0.032 0.000 0.988 98 E CA 1.160 57.545 56.400 -0.026 0.000 0.811 98 E CB -0.128 29.562 29.700 -0.017 0.000 0.746 98 E HN 0.578 nan 8.360 nan 0.000 0.466 99 K N -0.607 119.774 120.400 -0.032 0.000 2.487 99 K HA 0.057 4.377 4.320 -0.001 0.000 0.192 99 K C 0.861 177.428 176.600 -0.054 0.000 1.027 99 K CA 0.424 56.690 56.287 -0.035 0.000 1.054 99 K CB 0.649 33.135 32.500 -0.024 0.000 0.824 99 K HN 0.231 nan 8.250 nan 0.000 0.510 100 G N 1.569 110.324 108.800 -0.076 0.000 2.141 100 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.242 100 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.242 100 G C -0.215 174.581 174.900 -0.174 0.000 0.982 100 G CA -0.059 44.971 45.100 -0.118 0.000 0.662 100 G HN 0.040 nan 8.290 nan 0.000 0.527 101 K N -0.276 120.042 120.400 -0.137 0.000 2.087 101 K HA 0.651 4.970 4.320 -0.001 0.000 0.255 101 K C 0.468 176.961 176.600 -0.177 0.000 0.988 101 K CA -1.441 54.765 56.287 -0.136 0.000 0.915 101 K CB 0.223 32.704 32.500 -0.031 0.000 1.043 101 K HN 0.035 nan 8.250 nan 0.000 0.457 102 F N 1.085 121.033 119.950 -0.003 0.000 2.608 102 F HA -0.084 4.443 4.527 -0.001 0.000 0.380 102 F C 1.317 177.121 175.800 0.007 0.000 1.083 102 F CA 0.246 58.251 58.000 0.008 0.000 1.266 102 F CB 0.174 39.186 39.000 0.020 0.000 1.076 102 F HN 0.366 nan 8.300 nan 0.000 0.574 103 D N 3.877 124.390 120.400 0.190 0.000 2.619 103 D HA 0.125 4.765 4.640 -0.001 0.000 0.224 103 D C 1.076 177.434 176.300 0.096 0.000 1.133 103 D CA 0.107 54.169 54.000 0.102 0.000 1.017 103 D CB 0.170 41.011 40.800 0.068 0.000 1.077 103 D HN 0.288 nan 8.370 nan 0.000 0.503 104 V N 2.270 122.241 119.914 0.094 0.000 2.287 104 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 104 V C 2.511 178.626 176.094 0.035 0.000 1.053 104 V CA 2.123 64.459 62.300 0.060 0.000 1.027 104 V CB -0.743 31.112 31.823 0.053 0.000 0.646 104 V HN 0.567 nan 8.190 nan 0.000 0.447 105 A N 0.472 123.310 122.820 0.030 0.000 1.883 105 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 105 A C 2.431 180.024 177.584 0.015 0.000 1.186 105 A CA 2.080 54.127 52.037 0.016 0.000 0.624 105 A CB -1.289 17.718 19.000 0.012 0.000 0.822 105 A HN 0.546 nan 8.150 nan 0.000 0.444 106 G N -0.678 108.136 108.800 0.022 0.000 2.422 106 G HA2 0.027 3.987 3.960 -0.001 0.000 0.218 106 G HA3 0.027 3.987 3.960 -0.001 0.000 0.218 106 G C 1.729 176.642 174.900 0.020 0.000 1.146 106 G CA 1.401 46.514 45.100 0.021 0.000 0.769 106 G HN 0.809 nan 8.290 nan 0.000 0.547 107 A N 0.571 123.408 122.820 0.028 0.000 1.933 107 A HA 0.064 4.383 4.320 -0.001 0.000 0.218 107 A C 2.383 179.970 177.584 0.005 0.000 1.175 107 A CA 1.299 53.348 52.037 0.020 0.000 0.628 107 A CB -0.287 18.727 19.000 0.024 0.000 0.814 107 A HN 0.391 nan 8.150 nan 0.000 0.444 108 I N -1.594 118.977 120.570 0.002 0.000 2.400 108 I HA 0.147 4.316 4.170 -0.001 0.000 0.248 108 I C 1.706 177.818 176.117 -0.008 0.000 1.109 108 I CA 0.760 62.055 61.300 -0.009 0.000 1.425 108 I CB -0.626 37.368 38.000 -0.011 0.000 1.094 108 I HN 0.561 nan 8.210 nan 0.000 0.425 109 G N 0.720 109.518 108.800 -0.003 0.000 2.598 109 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.244 109 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.244 109 G C -0.397 174.499 174.900 -0.007 0.000 1.302 109 G CA -0.590 44.508 45.100 -0.004 0.000 0.903 109 G HN 0.205 nan 8.290 nan 0.000 0.575 110 Q N 1.396 121.192 119.800 -0.007 0.000 2.304 110 Q HA 0.598 4.938 4.340 -0.001 0.000 0.260 110 Q C 0.775 176.770 176.000 -0.008 0.000 0.965 110 Q CA 0.872 56.670 55.803 -0.008 0.000 0.898 110 Q CB 0.740 29.474 28.738 -0.006 0.000 1.196 110 Q HN 1.898 nan 8.270 nan 0.000 0.402 111 G N 0.039 108.834 108.800 -0.008 0.000 2.392 111 G HA2 0.438 4.398 3.960 -0.001 0.000 0.260 111 G HA3 0.438 4.398 3.960 -0.001 0.000 0.260 111 G C -1.374 173.524 174.900 -0.003 0.000 1.226 111 G CA -0.003 45.093 45.100 -0.008 0.000 0.913 111 G HN 0.694 nan 8.290 nan 0.000 0.483 112 V N -1.930 117.980 119.914 -0.007 0.000 3.078 112 V HA 0.915 5.034 4.120 -0.001 0.000 0.311 112 V C -0.861 175.225 176.094 -0.014 0.000 1.138 112 V CA -1.024 61.276 62.300 0.001 0.000 1.007 112 V CB 1.813 33.636 31.823 -0.000 0.000 1.045 112 V HN 1.334 nan 8.190 nan 0.000 0.432 113 L N 2.471 123.692 121.223 -0.003 0.000 2.356 113 L HA 0.744 5.083 4.340 -0.001 0.000 0.277 113 L C -0.306 176.518 176.870 -0.076 0.000 0.996 113 L CA -0.596 54.218 54.840 -0.043 0.000 0.822 113 L CB 1.581 43.630 42.059 -0.016 0.000 1.256 113 L HN 0.843 nan 8.230 nan 0.000 0.413 114 R N 3.798 124.208 120.500 -0.149 0.000 2.514 114 R HA 0.696 5.035 4.340 -0.001 0.000 0.301 114 R C -1.465 174.602 176.300 -0.390 0.000 0.962 114 R CA -0.801 55.179 56.100 -0.201 0.000 0.882 114 R CB 2.475 32.686 30.300 -0.148 0.000 1.143 114 R HN 0.421 nan 8.270 nan 0.000 0.452 115 V N 3.768 123.378 119.914 -0.507 0.000 2.444 115 V HA 0.291 4.411 4.120 -0.001 0.000 0.294 115 V C -0.366 175.425 176.094 -0.505 0.000 1.022 115 V CA -0.817 61.004 62.300 -0.800 0.000 0.850 115 V CB 1.920 32.924 31.823 -1.365 0.000 0.992 115 V HN 0.453 nan 8.190 nan 0.000 0.426 116 V N 6.010 125.631 119.914 -0.489 0.000 2.370 116 V HA 0.519 4.639 4.120 -0.001 0.000 0.279 116 V C 0.221 176.161 176.094 -0.257 0.000 1.029 116 V CA -0.700 61.446 62.300 -0.257 0.000 0.870 116 V CB 1.454 33.181 31.823 -0.159 0.000 0.984 116 V HN 0.714 nan 8.190 nan 0.000 0.451 117 R N 2.895 123.359 120.500 -0.060 0.000 2.275 117 R HA 0.327 4.666 4.340 -0.001 0.000 0.326 117 R C -1.035 175.350 176.300 0.142 0.000 0.973 117 R CA -0.553 55.596 56.100 0.082 0.000 0.854 117 R CB 1.518 31.947 30.300 0.215 0.000 1.156 117 R HN 0.717 nan 8.270 nan 0.000 0.487 118 D N 4.528 124.982 120.400 0.090 0.000 2.467 118 D HA 0.152 4.791 4.640 -0.001 0.000 0.220 118 D C 0.028 176.377 176.300 0.081 0.000 1.103 118 D CA -0.370 53.662 54.000 0.054 0.000 0.886 118 D CB 0.663 41.474 40.800 0.018 0.000 1.025 118 D HN 0.429 nan 8.370 nan 0.000 0.514 119 L N 2.818 124.103 121.223 0.104 0.000 3.110 119 L HA 0.369 4.709 4.340 -0.001 0.000 0.266 119 L C 1.468 178.384 176.870 0.076 0.000 1.257 119 L CA -0.265 54.648 54.840 0.123 0.000 1.038 119 L CB 0.544 42.739 42.059 0.227 0.000 1.395 119 L HN 0.652 nan 8.230 nan 0.000 0.566 120 G N 0.268 109.088 108.800 0.034 0.000 2.153 120 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.252 120 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.252 120 G C 0.163 175.065 174.900 0.004 0.000 0.994 120 G CA 0.205 45.315 45.100 0.016 0.000 0.698 120 G HN 0.278 nan 8.290 nan 0.000 0.521 121 L N -1.314 119.896 121.223 -0.021 0.000 2.416 121 L HA 0.458 4.797 4.340 -0.001 0.000 0.263 121 L C 1.981 178.804 176.870 -0.079 0.000 1.065 121 L CA -0.840 53.966 54.840 -0.057 0.000 0.798 121 L CB 0.512 42.504 42.059 -0.112 0.000 1.267 121 L HN -0.014 nan 8.230 nan 0.000 0.467 122 K N -0.561 119.790 120.400 -0.081 0.000 2.103 122 K HA -0.086 4.234 4.320 -0.001 0.000 0.207 122 K C 0.326 176.876 176.600 -0.083 0.000 1.048 122 K CA 1.457 57.703 56.287 -0.068 0.000 0.930 122 K CB -0.049 32.417 32.500 -0.057 0.000 0.716 122 K HN 0.803 nan 8.250 nan 0.000 0.444 123 T N -1.364 113.112 114.554 -0.131 0.000 2.883 123 T HA 0.414 4.763 4.350 -0.001 0.000 0.296 123 T C -2.870 171.690 174.700 -0.232 0.000 1.117 123 T CA -1.992 60.024 62.100 -0.140 0.000 1.006 123 T CB 2.260 71.055 68.868 -0.122 0.000 1.191 123 T HN -0.201 nan 8.240 nan 0.000 0.508 124 P HA 0.465 nan 4.420 nan 0.000 0.278 124 P C -0.942 176.167 177.300 -0.318 0.000 1.258 124 P CA -0.725 62.243 63.100 -0.220 0.000 0.811 124 P CB 0.411 32.062 31.700 -0.081 0.000 1.063 125 F N -0.188 119.754 119.950 -0.015 0.000 2.443 125 F HA 0.258 4.785 4.527 -0.001 0.000 0.353 125 F C 0.691 176.463 175.800 -0.046 0.000 1.101 125 F CA 0.168 58.158 58.000 -0.016 0.000 1.226 125 F CB 0.437 39.440 39.000 0.005 0.000 1.140 125 F HN -0.073 nan 8.300 nan 0.000 0.557 126 V N 1.950 121.936 119.914 0.120 0.000 2.709 126 V HA 0.584 4.703 4.120 -0.001 0.000 0.308 126 V C -0.621 175.502 176.094 0.048 0.000 1.062 126 V CA -0.786 61.530 62.300 0.027 0.000 0.901 126 V CB 1.922 33.735 31.823 -0.016 0.000 1.003 126 V HN 0.741 nan 8.190 nan 0.000 0.425 127 S N 3.533 119.248 115.700 0.024 0.000 2.614 127 S HA 0.596 5.066 4.470 -0.001 0.000 0.288 127 S C -1.115 173.509 174.600 0.040 0.000 1.137 127 S CA -0.511 57.733 58.200 0.073 0.000 0.992 127 S CB 1.713 65.025 63.200 0.187 0.000 1.026 127 S HN 0.843 nan 8.310 nan 0.000 0.486 128 Q N 3.653 123.475 119.800 0.037 0.000 2.340 128 Q HA 0.703 5.043 4.340 -0.001 0.000 0.268 128 Q C -1.182 174.850 176.000 0.054 0.000 1.031 128 Q CA -0.790 55.028 55.803 0.025 0.000 0.804 128 Q CB 1.734 30.474 28.738 0.004 0.000 1.286 128 Q HN 0.714 nan 8.270 nan 0.000 0.448 129 V N 0.963 120.925 119.914 0.080 0.000 2.962 129 V HA 0.771 4.891 4.120 -0.001 0.000 0.313 129 V C -2.781 173.393 176.094 0.132 0.000 1.099 129 V CA -2.486 59.889 62.300 0.126 0.000 0.971 129 V CB 1.558 33.481 31.823 0.166 0.000 1.028 129 V HN 0.714 nan 8.190 nan 0.000 0.430 130 P HA 0.334 nan 4.420 nan 0.000 0.272 130 P C -0.318 177.037 177.300 0.091 0.000 1.223 130 P CA -0.264 62.893 63.100 0.095 0.000 0.784 130 P CB 0.642 32.385 31.700 0.073 0.000 0.923 131 L N 2.041 123.284 121.223 0.033 0.000 2.461 131 L HA 0.042 4.381 4.340 -0.001 0.000 0.272 131 L C 1.924 178.759 176.870 -0.058 0.000 1.197 131 L CA -0.258 54.588 54.840 0.009 0.000 0.836 131 L CB 0.439 42.497 42.059 -0.002 0.000 1.105 131 L HN 0.197 nan 8.230 nan 0.000 0.477 132 V N 0.922 120.778 119.914 -0.096 0.000 2.492 132 V HA -0.101 4.018 4.120 -0.001 0.000 0.241 132 V C 1.557 177.596 176.094 -0.092 0.000 1.041 132 V CA 1.878 64.071 62.300 -0.179 0.000 1.057 132 V CB 0.620 32.309 31.823 -0.222 0.000 0.711 132 V HN 1.036 nan 8.190 nan 0.000 0.468 133 S N -2.450 113.222 115.700 -0.046 0.000 2.612 133 S HA 0.335 4.804 4.470 -0.001 0.000 0.278 133 S C 1.486 176.080 174.600 -0.011 0.000 1.082 133 S CA 0.989 59.175 58.200 -0.025 0.000 1.185 133 S CB 1.179 64.371 63.200 -0.013 0.000 1.077 133 S HN 1.232 nan 8.310 nan 0.000 0.585 134 G N 1.814 110.610 108.800 -0.006 0.000 2.159 134 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.256 134 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.256 134 G C 0.535 175.438 174.900 0.005 0.000 0.977 134 G CA 0.497 45.596 45.100 -0.001 0.000 0.652 134 G HN 0.474 nan 8.290 nan 0.000 0.531 135 E N -0.417 119.788 120.200 0.009 0.000 2.478 135 E HA 0.332 4.682 4.350 -0.001 0.000 0.194 135 E C 2.283 178.891 176.600 0.012 0.000 1.045 135 E CA 0.582 56.990 56.400 0.014 0.000 0.868 135 E CB 0.202 29.911 29.700 0.016 0.000 0.885 135 E HN 0.837 nan 8.360 nan 0.000 0.505 136 I N -0.932 119.643 120.570 0.008 0.000 4.556 136 I HA -0.454 3.715 4.170 -0.001 0.000 0.051 136 I C 1.903 178.015 176.117 -0.010 0.000 0.616 136 I CA 1.312 62.613 61.300 0.000 0.000 0.936 136 I CB -1.531 36.470 38.000 0.002 0.000 0.846 136 I HN 0.191 nan 8.210 nan 0.000 0.161 137 A N 0.380 123.204 122.820 0.006 0.000 1.859 137 A HA -0.303 4.017 4.320 -0.001 0.000 0.217 137 A C 2.062 179.676 177.584 0.050 0.000 1.198 137 A CA 2.664 54.717 52.037 0.027 0.000 0.629 137 A CB -0.722 18.316 19.000 0.063 0.000 0.830 137 A HN 0.718 nan 8.150 nan 0.000 0.446 138 E N -0.562 119.681 120.200 0.072 0.000 2.106 138 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 138 E C 1.356 178.032 176.600 0.127 0.000 0.984 138 E CA 1.074 57.539 56.400 0.108 0.000 0.806 138 E CB -0.137 29.606 29.700 0.071 0.000 0.750 138 E HN 0.591 nan 8.360 nan 0.000 0.458 139 D N 0.849 121.299 120.400 0.084 0.000 2.123 139 D HA -0.199 4.441 4.640 -0.001 0.000 0.196 139 D C 2.066 178.468 176.300 0.169 0.000 0.992 139 D CA 0.767 54.836 54.000 0.114 0.000 0.833 139 D CB -0.166 40.667 40.800 0.057 0.000 0.954 139 D HN 0.278 nan 8.370 nan 0.000 0.455 140 L N 0.645 121.908 121.223 0.066 0.000 2.072 140 L HA -0.090 4.250 4.340 -0.001 0.000 0.205 140 L C 2.458 179.473 176.870 0.241 0.000 1.079 140 L CA 0.873 55.735 54.840 0.037 0.000 0.752 140 L CB -0.245 41.618 42.059 -0.327 0.000 0.906 140 L HN -0.060 nan 8.230 nan 0.000 0.436 141 A N -0.692 122.265 122.820 0.229 0.000 1.908 141 A HA -0.333 3.987 4.320 -0.001 0.000 0.218 141 A C 2.098 179.937 177.584 0.426 0.000 1.181 141 A CA 1.936 54.262 52.037 0.482 0.000 0.627 141 A CB -0.982 18.281 19.000 0.438 0.000 0.818 141 A HN 0.575 nan 8.150 nan 0.000 0.445 142 Y N -1.210 119.215 120.300 0.208 0.000 2.200 142 Y HA -0.218 4.331 4.550 -0.001 0.000 0.290 142 Y C 2.178 178.146 175.900 0.112 0.000 1.137 142 Y CA 1.672 59.857 58.100 0.141 0.000 1.163 142 Y CB -0.705 37.814 38.460 0.099 0.000 0.988 142 Y HN 0.471 nan 8.280 nan 0.000 0.518 143 Y N -0.263 120.050 120.300 0.022 0.000 2.081 143 Y HA -0.359 4.190 4.550 -0.000 0.000 0.280 143 Y C 1.881 177.685 175.900 -0.161 0.000 1.163 143 Y CA 2.246 60.255 58.100 -0.152 0.000 1.135 143 Y CB -1.165 37.184 38.460 -0.186 0.000 0.970 143 Y HN 0.110 nan 8.280 nan 0.000 0.498 144 F N 0.271 120.174 119.950 -0.079 0.000 2.102 144 F HA -0.172 4.355 4.527 -0.001 0.000 0.298 144 F C 2.718 178.410 175.800 -0.179 0.000 1.105 144 F CA 1.670 59.599 58.000 -0.118 0.000 1.239 144 F CB -1.261 37.890 39.000 0.252 0.000 0.991 144 F HN 0.203 nan 8.300 nan 0.000 0.474 145 A N -0.417 122.449 122.820 0.078 0.000 1.908 145 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 145 A C 2.333 179.823 177.584 -0.156 0.000 1.181 145 A CA 2.354 54.388 52.037 -0.005 0.000 0.627 145 A CB -1.151 17.881 19.000 0.054 0.000 0.818 145 A HN 0.211 nan 8.150 nan 0.000 0.445 146 V N -0.856 118.856 119.914 -0.337 0.000 2.436 146 V HA -0.082 4.037 4.120 -0.001 0.000 0.240 146 V C 2.669 178.563 176.094 -0.334 0.000 1.040 146 V CA 1.964 64.046 62.300 -0.365 0.000 1.052 146 V CB -0.314 31.163 31.823 -0.578 0.000 0.707 146 V HN 0.555 nan 8.190 nan 0.000 0.469 147 S N -0.235 115.170 115.700 -0.492 0.000 2.395 147 S HA -0.049 4.420 4.470 -0.001 0.000 0.225 147 S C 1.597 175.981 174.600 -0.361 0.000 1.027 147 S CA 0.873 58.807 58.200 -0.443 0.000 0.965 147 S CB -0.082 62.770 63.200 -0.581 0.000 0.812 147 S HN 0.641 nan 8.310 nan 0.000 0.482 148 E N 0.507 120.468 120.200 -0.399 0.000 2.481 148 E HA 0.145 4.495 4.350 -0.001 0.000 0.198 148 E C -0.396 176.165 176.600 -0.064 0.000 1.027 148 E CA -0.111 56.189 56.400 -0.165 0.000 0.900 148 E CB 0.154 29.832 29.700 -0.036 0.000 0.993 148 E HN 0.388 nan 8.360 nan 0.000 0.482 149 Q N 0.186 119.934 119.800 -0.088 0.000 2.468 149 Q HA -0.190 4.149 4.340 -0.001 0.000 0.289 149 Q C -0.617 175.387 176.000 0.006 0.000 1.299 149 Q CA 0.545 56.323 55.803 -0.041 0.000 0.838 149 Q CB -1.410 27.304 28.738 -0.041 0.000 1.195 149 Q HN 0.344 nan 8.270 nan 0.000 0.456 150 I N 1.055 121.656 120.570 0.052 0.000 2.464 150 I HA 0.282 4.451 4.170 -0.001 0.000 0.277 150 I C -2.168 174.009 176.117 0.100 0.000 1.040 150 I CA -2.251 59.093 61.300 0.073 0.000 1.153 150 I CB 1.199 39.268 38.000 0.114 0.000 1.274 150 I HN -0.159 nan 8.210 nan 0.000 0.469 151 P HA 0.101 nan 4.420 nan 0.000 0.265 151 P C -0.682 176.675 177.300 0.095 0.000 1.193 151 P CA 0.250 63.404 63.100 0.090 0.000 0.765 151 P CB 0.732 32.472 31.700 0.067 0.000 0.823 152 S N 0.932 116.724 115.700 0.152 0.000 2.556 152 S HA 0.793 5.263 4.470 -0.001 0.000 0.271 152 S C -1.174 173.553 174.600 0.212 0.000 1.135 152 S CA -0.549 57.749 58.200 0.163 0.000 0.858 152 S CB 2.125 65.520 63.200 0.324 0.000 1.114 152 S HN 0.512 nan 8.310 nan 0.000 0.468 153 A N 1.726 124.638 122.820 0.153 0.000 2.359 153 A HA 0.835 5.155 4.320 -0.001 0.000 0.303 153 A C -1.647 176.014 177.584 0.128 0.000 1.066 153 A CA -0.458 51.701 52.037 0.204 0.000 0.730 153 A CB 0.460 19.567 19.000 0.178 0.000 1.211 153 A HN 0.547 nan 8.150 nan 0.000 0.439 154 F N 1.274 121.277 119.950 0.088 0.000 2.482 154 F HA 0.668 5.195 4.527 -0.001 0.000 0.331 154 F C 0.724 176.398 175.800 -0.210 0.000 1.115 154 F CA -0.270 57.720 58.000 -0.016 0.000 0.955 154 F CB 2.558 41.590 39.000 0.055 0.000 1.136 154 F HN 0.457 nan 8.300 nan 0.000 0.452 155 S N 4.781 120.198 115.700 -0.472 0.000 2.561 155 S HA 0.845 5.314 4.470 -0.001 0.000 0.303 155 S C -0.997 173.310 174.600 -0.489 0.000 1.110 155 S CA -0.381 57.461 58.200 -0.598 0.000 1.034 155 S CB 0.360 62.930 63.200 -1.050 0.000 1.010 155 S HN 0.513 nan 8.310 nan 0.000 0.482 156 I N 3.173 123.598 120.570 -0.241 0.000 2.656 156 I HA 0.664 4.833 4.170 -0.001 0.000 0.292 156 I C 0.102 176.135 176.117 -0.140 0.000 1.144 156 I CA -0.748 60.460 61.300 -0.153 0.000 1.038 156 I CB 2.566 40.551 38.000 -0.024 0.000 1.244 156 I HN 0.758 nan 8.210 nan 0.000 0.420 157 G N 4.227 112.936 108.800 -0.153 0.000 2.753 157 G HA2 0.644 4.604 3.960 -0.001 0.000 0.297 157 G HA3 0.644 4.604 3.960 -0.001 0.000 0.297 157 G C -1.921 172.942 174.900 -0.062 0.000 1.430 157 G CA -0.399 44.635 45.100 -0.111 0.000 1.040 157 G HN 0.301 nan 8.290 nan 0.000 0.530 158 V N 2.299 122.209 119.914 -0.007 0.000 2.482 158 V HA 0.514 4.633 4.120 -0.001 0.000 0.295 158 V C -0.821 175.301 176.094 0.046 0.000 1.026 158 V CA -0.723 61.590 62.300 0.021 0.000 0.856 158 V CB 1.539 33.376 31.823 0.023 0.000 1.001 158 V HN 0.722 nan 8.190 nan 0.000 0.424 159 L N 6.372 127.624 121.223 0.049 0.000 2.287 159 L HA 0.801 5.140 4.340 -0.001 0.000 0.287 159 L C -0.647 176.260 176.870 0.061 0.000 1.022 159 L CA -0.034 54.847 54.840 0.067 0.000 0.814 159 L CB 1.608 43.700 42.059 0.055 0.000 1.217 159 L HN 0.492 nan 8.230 nan 0.000 0.420 160 V N 5.378 125.338 119.914 0.077 0.000 2.709 160 V HA 0.754 4.873 4.120 -0.001 0.000 0.308 160 V C -1.108 175.015 176.094 0.048 0.000 1.062 160 V CA -0.189 62.156 62.300 0.075 0.000 0.901 160 V CB 2.079 33.950 31.823 0.081 0.000 1.003 160 V HN 1.010 nan 8.190 nan 0.000 0.425 161 D N 2.893 123.319 120.400 0.044 0.000 2.989 161 D HA 0.346 4.986 4.640 -0.001 0.000 0.284 161 D C 0.949 177.318 176.300 0.115 0.000 1.212 161 D CA 0.335 54.314 54.000 -0.034 0.000 1.055 161 D CB 0.965 41.749 40.800 -0.026 0.000 1.351 161 D HN 0.446 nan 8.370 nan 0.000 0.611 162 S N -1.466 114.293 115.700 0.098 0.000 2.481 162 S HA -0.070 4.400 4.470 -0.001 0.000 0.231 162 S C 0.546 175.225 174.600 0.131 0.000 0.996 162 S CA 0.635 58.952 58.200 0.196 0.000 0.942 162 S CB -0.415 62.868 63.200 0.138 0.000 0.768 162 S HN 0.411 nan 8.310 nan 0.000 0.520 163 D N 1.587 122.039 120.400 0.086 0.000 2.340 163 D HA 0.384 5.024 4.640 -0.001 0.000 0.220 163 D C 1.278 177.612 176.300 0.057 0.000 1.039 163 D CA 0.946 54.981 54.000 0.058 0.000 0.866 163 D CB 0.370 41.193 40.800 0.037 0.000 0.913 163 D HN 0.610 nan 8.370 nan 0.000 0.523 164 G N -0.129 108.724 108.800 0.089 0.000 2.396 164 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.254 164 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.254 164 G C -0.663 174.276 174.900 0.065 0.000 1.248 164 G CA -0.543 44.604 45.100 0.078 0.000 1.033 164 G HN 0.045 nan 8.290 nan 0.000 0.502 165 V N 2.013 121.953 119.914 0.043 0.000 2.521 165 V HA 0.303 4.422 4.120 -0.001 0.000 0.286 165 V C 1.170 177.269 176.094 0.009 0.000 1.034 165 V CA 0.608 62.929 62.300 0.034 0.000 1.045 165 V CB 1.347 33.189 31.823 0.031 0.000 0.974 165 V HN 0.714 nan 8.190 nan 0.000 0.480 166 K N 4.220 124.629 120.400 0.014 0.000 2.287 166 K HA 0.442 4.761 4.320 -0.001 0.000 0.199 166 K C 0.176 176.773 176.600 -0.004 0.000 1.061 166 K CA 0.768 57.052 56.287 -0.005 0.000 0.976 166 K CB 0.757 33.267 32.500 0.016 0.000 0.898 166 K HN 0.529 nan 8.250 nan 0.000 0.492 167 I N 0.169 120.761 120.570 0.036 0.000 2.656 167 I HA 0.345 4.515 4.170 -0.001 0.000 0.292 167 I C -1.484 174.679 176.117 0.076 0.000 1.144 167 I CA -0.971 60.378 61.300 0.081 0.000 1.038 167 I CB 2.470 40.532 38.000 0.102 0.000 1.244 167 I HN -0.155 nan 8.210 nan 0.000 0.420 168 A N 4.492 127.382 122.820 0.116 0.000 2.768 168 A HA 0.823 5.142 4.320 -0.001 0.000 0.299 168 A C -0.498 177.185 177.584 0.165 0.000 1.171 168 A CA -0.266 51.834 52.037 0.105 0.000 0.759 168 A CB 0.980 20.045 19.000 0.109 0.000 1.267 168 A HN 0.898 nan 8.150 nan 0.000 0.421 169 G N -0.319 108.537 108.800 0.094 0.000 2.682 169 G HA2 0.959 4.919 3.960 -0.001 0.000 0.290 169 G HA3 0.959 4.919 3.960 -0.001 0.000 0.290 169 G C -0.291 174.565 174.900 -0.073 0.000 1.425 169 G CA -0.073 45.139 45.100 0.188 0.000 0.807 169 G HN 1.795 nan 8.290 nan 0.000 0.482 170 G N -1.748 107.128 108.800 0.126 0.000 2.342 170 G HA2 0.708 4.667 3.960 -0.001 0.000 0.297 170 G HA3 0.708 4.667 3.960 -0.001 0.000 0.297 170 G C -1.491 173.578 174.900 0.282 0.000 1.313 170 G CA 0.014 45.098 45.100 -0.028 0.000 0.830 170 G HN 1.635 nan 8.290 nan 0.000 0.506 171 F N -1.726 118.333 119.950 0.181 0.000 2.643 171 F HA 0.954 5.481 4.527 -0.001 0.000 0.314 171 F C -0.226 175.588 175.800 0.024 0.000 1.096 171 F CA -1.515 56.583 58.000 0.164 0.000 0.953 171 F CB 1.769 40.877 39.000 0.180 0.000 1.345 171 F HN 1.151 nan 8.300 nan 0.000 0.468 172 A N 1.429 124.392 122.820 0.239 0.000 2.359 172 A HA 0.784 5.104 4.320 -0.001 0.000 0.303 172 A C -1.901 175.743 177.584 0.101 0.000 1.066 172 A CA -0.803 51.097 52.037 -0.229 0.000 0.730 172 A CB 1.468 20.024 19.000 -0.740 0.000 1.211 172 A HN 0.843 nan 8.150 nan 0.000 0.439 173 V N 2.747 122.678 119.914 0.028 0.000 2.487 173 V HA 0.551 4.670 4.120 -0.001 0.000 0.298 173 V C -0.433 175.644 176.094 -0.027 0.000 1.028 173 V CA -0.396 61.964 62.300 0.101 0.000 0.860 173 V CB 1.488 33.373 31.823 0.104 0.000 0.991 173 V HN 0.960 nan 8.190 nan 0.000 0.427 174 Q N 4.176 123.937 119.800 -0.065 0.000 2.305 174 Q HA 0.588 4.927 4.340 -0.001 0.000 0.271 174 Q C -1.270 174.683 176.000 -0.079 0.000 1.046 174 Q CA -0.645 55.072 55.803 -0.143 0.000 0.798 174 Q CB 3.284 31.793 28.738 -0.382 0.000 1.286 174 Q HN 0.659 nan 8.270 nan 0.000 0.435 175 I N 4.306 124.861 120.570 -0.025 0.000 2.281 175 I HA 0.119 4.288 4.170 -0.001 0.000 0.293 175 I C 1.168 177.269 176.117 -0.027 0.000 1.085 175 I CA 0.021 61.327 61.300 0.009 0.000 1.257 175 I CB 0.414 38.441 38.000 0.045 0.000 1.430 175 I HN 0.671 nan 8.210 nan 0.000 0.489 176 I N 0.879 121.419 120.570 -0.050 0.000 3.728 176 I HA 0.272 4.441 4.170 -0.001 0.000 0.307 176 I C 0.189 176.294 176.117 -0.020 0.000 1.276 176 I CA 0.420 61.681 61.300 -0.064 0.000 1.285 176 I CB 0.133 38.058 38.000 -0.125 0.000 1.038 176 I HN 0.367 nan 8.210 nan 0.000 0.445 177 D N 1.591 121.996 120.400 0.008 0.000 2.346 177 D HA 0.241 4.880 4.640 -0.001 0.000 0.255 177 D C 0.633 176.950 176.300 0.028 0.000 1.276 177 D CA -0.462 53.550 54.000 0.020 0.000 0.941 177 D CB 1.035 41.855 40.800 0.033 0.000 1.199 177 D HN 0.039 nan 8.370 nan 0.000 0.537 178 R N 0.556 121.068 120.500 0.019 0.000 2.377 178 R HA -0.040 4.300 4.340 -0.001 0.000 0.207 178 R C 1.644 177.955 176.300 0.019 0.000 1.075 178 R CA 1.242 57.355 56.100 0.021 0.000 1.035 178 R CB -0.022 30.287 30.300 0.015 0.000 0.857 178 R HN 0.418 nan 8.270 nan 0.000 0.475 179 T N -1.468 113.097 114.554 0.019 0.000 3.163 179 T HA -0.018 4.332 4.350 -0.001 0.000 0.260 179 T C 0.749 175.459 174.700 0.017 0.000 1.156 179 T CA -0.182 61.928 62.100 0.016 0.000 1.072 179 T CB -0.144 68.733 68.868 0.015 0.000 0.937 179 T HN 0.047 nan 8.240 nan 0.000 0.528 180 L N 2.737 123.976 121.223 0.027 0.000 2.601 180 L HA 0.196 4.535 4.340 -0.001 0.000 0.277 180 L C -0.028 176.839 176.870 -0.006 0.000 1.219 180 L CA 0.001 54.855 54.840 0.024 0.000 0.915 180 L CB -0.171 41.921 42.059 0.055 0.000 1.160 180 L HN 0.163 nan 8.230 nan 0.000 0.494 181 E N 3.572 123.751 120.200 -0.034 0.000 2.608 181 E HA -0.103 4.246 4.350 -0.001 0.000 0.259 181 E C 0.770 177.340 176.600 -0.050 0.000 0.951 181 E CA 0.398 56.768 56.400 -0.049 0.000 0.945 181 E CB 0.332 29.985 29.700 -0.078 0.000 0.916 181 E HN 0.549 nan 8.360 nan 0.000 0.477 182 Q N 2.726 122.507 119.800 -0.032 0.000 2.170 182 Q HA -0.216 4.124 4.340 -0.001 0.000 0.203 182 Q C 2.120 178.100 176.000 -0.033 0.000 0.976 182 Q CA 1.873 57.663 55.803 -0.023 0.000 0.858 182 Q CB -0.143 28.587 28.738 -0.013 0.000 0.907 182 Q HN 0.751 nan 8.270 nan 0.000 0.433 183 E N 1.260 121.430 120.200 -0.049 0.000 2.106 183 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 183 E C 1.857 178.406 176.600 -0.085 0.000 0.984 183 E CA 1.060 57.425 56.400 -0.058 0.000 0.806 183 E CB -0.274 29.390 29.700 -0.060 0.000 0.750 183 E HN 0.095 nan 8.360 nan 0.000 0.458 184 K N 0.211 120.527 120.400 -0.140 0.000 2.057 184 K HA -0.032 4.288 4.320 -0.001 0.000 0.207 184 K C 2.308 178.867 176.600 -0.067 0.000 1.049 184 K CA 1.207 57.373 56.287 -0.202 0.000 0.931 184 K CB -0.817 31.424 32.500 -0.433 0.000 0.714 184 K HN 0.350 nan 8.250 nan 0.000 0.440 185 V N 1.557 121.451 119.914 -0.033 0.000 2.255 185 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 185 V C 2.276 178.374 176.094 0.006 0.000 1.051 185 V CA 1.925 64.231 62.300 0.011 0.000 1.018 185 V CB -0.416 31.415 31.823 0.013 0.000 0.641 185 V HN 0.389 nan 8.190 nan 0.000 0.445 186 E N -0.757 119.438 120.200 -0.008 0.000 2.077 186 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 186 E C 2.198 178.792 176.600 -0.010 0.000 0.989 186 E CA 1.625 58.022 56.400 -0.006 0.000 0.800 186 E CB -0.193 29.501 29.700 -0.010 0.000 0.746 186 E HN 0.534 nan 8.360 nan 0.000 0.452 187 M N 0.518 120.107 119.600 -0.019 0.000 2.099 187 M HA -0.163 4.316 4.480 -0.001 0.000 0.262 187 M C 2.087 178.372 176.300 -0.024 0.000 1.067 187 M CA 1.461 56.749 55.300 -0.019 0.000 1.124 187 M CB -0.085 32.501 32.600 -0.023 0.000 1.353 187 M HN 0.118 nan 8.290 nan 0.000 0.410 188 I N 0.496 121.055 120.570 -0.017 0.000 2.091 188 I HA -0.360 3.809 4.170 -0.001 0.000 0.239 188 I C 2.244 178.328 176.117 -0.055 0.000 1.061 188 I CA 1.811 63.074 61.300 -0.062 0.000 1.317 188 I CB -0.654 37.343 38.000 -0.005 0.000 1.031 188 I HN 0.395 nan 8.210 nan 0.000 0.401 189 E N 0.665 120.859 120.200 -0.010 0.000 2.065 189 E HA -0.333 4.017 4.350 -0.001 0.000 0.201 189 E C 2.216 178.819 176.600 0.005 0.000 1.016 189 E CA 1.862 58.269 56.400 0.011 0.000 0.818 189 E CB -0.119 29.595 29.700 0.022 0.000 0.749 189 E HN 0.321 nan 8.360 nan 0.000 0.453 190 K N 0.384 120.782 120.400 -0.004 0.000 2.026 190 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 190 K C 1.880 178.473 176.600 -0.012 0.000 1.048 190 K CA 1.510 57.795 56.287 -0.003 0.000 0.929 190 K CB 0.057 32.553 32.500 -0.006 0.000 0.713 190 K HN 0.013 nan 8.250 nan 0.000 0.439 191 N N 0.993 119.671 118.700 -0.036 0.000 2.120 191 N HA -0.152 4.587 4.740 -0.001 0.000 0.188 191 N C 1.844 177.321 175.510 -0.055 0.000 1.024 191 N CA 1.341 54.355 53.050 -0.060 0.000 0.852 191 N CB -0.225 38.197 38.487 -0.108 0.000 1.003 191 N HN 0.251 nan 8.380 nan 0.000 0.424 192 I N 1.031 121.572 120.570 -0.048 0.000 2.202 192 I HA -0.214 3.956 4.170 -0.001 0.000 0.242 192 I C 2.394 178.559 176.117 0.080 0.000 1.091 192 I CA 0.964 62.282 61.300 0.029 0.000 1.368 192 I CB -0.198 37.851 38.000 0.082 0.000 1.058 192 I HN 0.117 nan 8.210 nan 0.000 0.410 193 K N 0.937 121.370 120.400 0.054 0.000 2.152 193 K HA -0.216 4.103 4.320 -0.001 0.000 0.206 193 K C 1.613 178.239 176.600 0.044 0.000 1.048 193 K CA 1.540 57.859 56.287 0.053 0.000 0.933 193 K CB -0.076 32.447 32.500 0.038 0.000 0.721 193 K HN 0.250 nan 8.250 nan 0.000 0.447 194 N N 0.588 119.306 118.700 0.030 0.000 2.494 194 N HA 0.010 4.749 4.740 -0.001 0.000 0.182 194 N C 0.226 175.757 175.510 0.036 0.000 1.076 194 N CA 0.306 53.371 53.050 0.024 0.000 0.908 194 N CB 0.007 38.499 38.487 0.009 0.000 0.967 194 N HN 0.132 nan 8.380 nan 0.000 0.449 195 L N 1.551 122.808 121.223 0.057 0.000 2.452 195 L HA 0.190 4.529 4.340 -0.001 0.000 0.267 195 L C -1.663 175.257 176.870 0.082 0.000 1.188 195 L CA -1.501 53.387 54.840 0.080 0.000 0.821 195 L CB 0.070 42.214 42.059 0.141 0.000 1.102 195 L HN -0.042 nan 8.230 nan 0.000 0.470 196 P HA 0.071 nan 4.420 nan 0.000 0.272 196 P C -0.611 176.733 177.300 0.074 0.000 1.240 196 P CA -0.563 62.578 63.100 0.069 0.000 0.791 196 P CB 0.503 32.245 31.700 0.069 0.000 0.978 197 S N 0.837 116.561 115.700 0.040 0.000 2.580 197 S HA 0.036 4.505 4.470 -0.001 0.000 0.266 197 S C 1.453 176.043 174.600 -0.017 0.000 1.354 197 S CA -0.398 57.806 58.200 0.005 0.000 1.008 197 S CB -0.107 63.089 63.200 -0.007 0.000 0.898 197 S HN 0.224 nan 8.310 nan 0.000 0.555 198 I N 1.754 122.252 120.570 -0.120 0.000 2.163 198 I HA -0.142 4.028 4.170 -0.001 0.000 0.243 198 I C 2.729 178.740 176.117 -0.177 0.000 1.085 198 I CA 1.416 62.531 61.300 -0.309 0.000 1.347 198 I CB -2.164 35.494 38.000 -0.569 0.000 1.044 198 I HN 0.776 nan 8.210 nan 0.000 0.408 199 S N 0.461 116.108 115.700 -0.089 0.000 2.374 199 S HA -0.268 4.201 4.470 -0.001 0.000 0.227 199 S C 2.014 176.644 174.600 0.051 0.000 1.037 199 S CA 1.745 59.944 58.200 -0.003 0.000 1.024 199 S CB -0.232 62.973 63.200 0.008 0.000 0.861 199 S HN 0.448 nan 8.310 nan 0.000 0.456 200 K N 0.487 120.916 120.400 0.048 0.000 2.044 200 K HA 0.052 4.371 4.320 -0.001 0.000 0.204 200 K C 2.204 178.878 176.600 0.123 0.000 1.045 200 K CA 0.733 57.064 56.287 0.072 0.000 0.951 200 K CB -0.293 32.238 32.500 0.052 0.000 0.738 200 K HN 0.210 nan 8.250 nan 0.000 0.443 201 L N 0.847 122.163 121.223 0.156 0.000 2.042 201 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 201 L C 1.860 178.957 176.870 0.379 0.000 1.076 201 L CA 1.738 56.725 54.840 0.245 0.000 0.749 201 L CB -0.560 41.676 42.059 0.294 0.000 0.893 201 L HN 0.142 nan 8.230 nan 0.000 0.432 202 F N -0.224 119.770 119.950 0.075 0.000 2.502 202 F HA -0.038 4.488 4.527 -0.001 0.000 0.298 202 F C 2.462 178.302 175.800 0.066 0.000 1.111 202 F CA 0.689 58.735 58.000 0.078 0.000 1.445 202 F CB -0.795 38.263 39.000 0.097 0.000 1.081 202 F HN 0.301 nan 8.300 nan 0.000 0.558 203 Q N -0.539 119.400 119.800 0.231 0.000 2.435 203 Q HA -0.104 4.235 4.340 -0.001 0.000 0.207 203 Q C 1.343 177.398 176.000 0.091 0.000 0.956 203 Q CA 0.971 56.854 55.803 0.134 0.000 0.917 203 Q CB 0.020 28.821 28.738 0.104 0.000 0.997 203 Q HN 0.502 nan 8.270 nan 0.000 0.497 204 E N -0.905 119.351 120.200 0.093 0.000 2.453 204 E HA 0.249 4.598 4.350 -0.001 0.000 0.211 204 E C -0.419 176.197 176.600 0.027 0.000 0.897 204 E CA -0.062 56.371 56.400 0.055 0.000 1.063 204 E CB 1.235 30.971 29.700 0.060 0.000 1.080 204 E HN 0.095 nan 8.360 nan 0.000 0.512 205 A N 1.292 124.122 122.820 0.017 0.000 2.422 205 A HA 0.414 4.734 4.320 -0.001 0.000 0.302 205 A C -0.758 176.744 177.584 -0.138 0.000 1.041 205 A CA -0.780 51.230 52.037 -0.045 0.000 0.708 205 A CB 1.289 20.273 19.000 -0.026 0.000 1.257 205 A HN -0.132 nan 8.150 nan 0.000 0.414 206 E N 1.901 122.008 120.200 -0.155 0.000 2.404 206 E HA 0.160 4.510 4.350 -0.001 0.000 0.261 206 E C -1.635 174.764 176.600 -0.336 0.000 1.074 206 E CA -1.946 54.316 56.400 -0.229 0.000 0.917 206 E CB 0.222 29.814 29.700 -0.180 0.000 0.965 206 E HN 0.324 nan 8.360 nan 0.000 0.433 207 P HA -0.139 nan 4.420 nan 0.000 0.216 207 P C 1.290 178.324 177.300 -0.443 0.000 1.150 207 P CA 1.169 63.936 63.100 -0.555 0.000 0.843 207 P CB 0.201 31.376 31.700 -0.874 0.000 0.787 208 L N -1.064 119.905 121.223 -0.423 0.000 2.156 208 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 208 L C 1.821 178.553 176.870 -0.230 0.000 1.095 208 L CA 1.235 55.888 54.840 -0.312 0.000 0.770 208 L CB -0.712 41.195 42.059 -0.254 0.000 0.914 208 L HN -0.019 nan 8.230 nan 0.000 0.439 209 D N -0.394 119.885 120.400 -0.202 0.000 2.123 209 D HA -0.119 4.521 4.640 -0.001 0.000 0.200 209 D C 2.361 178.571 176.300 -0.150 0.000 0.976 209 D CA 0.943 54.855 54.000 -0.147 0.000 0.831 209 D CB -0.176 40.553 40.800 -0.118 0.000 0.974 209 D HN 0.063 nan 8.370 nan 0.000 0.469 210 V N 1.537 121.348 119.914 -0.172 0.000 2.324 210 V HA -0.249 3.871 4.120 -0.001 0.000 0.250 210 V C 2.625 178.570 176.094 -0.248 0.000 1.060 210 V CA 1.329 63.530 62.300 -0.165 0.000 1.042 210 V CB -0.523 31.230 31.823 -0.116 0.000 0.650 210 V HN 0.203 nan 8.190 nan 0.000 0.450 211 L N -0.295 120.768 121.223 -0.266 0.000 2.093 211 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 211 L C 2.568 179.357 176.870 -0.135 0.000 1.085 211 L CA 1.833 56.507 54.840 -0.276 0.000 0.755 211 L CB -0.619 41.213 42.059 -0.380 0.000 0.904 211 L HN 0.453 nan 8.230 nan 0.000 0.435 212 E N 0.664 120.785 120.200 -0.132 0.000 2.058 212 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 212 E C 2.360 178.922 176.600 -0.063 0.000 0.997 212 E CA 1.136 57.494 56.400 -0.069 0.000 0.801 212 E CB 0.079 29.733 29.700 -0.077 0.000 0.746 212 E HN 0.345 nan 8.360 nan 0.000 0.450 213 R N 0.204 120.640 120.500 -0.106 0.000 2.083 213 R HA -0.162 4.177 4.340 -0.001 0.000 0.237 213 R C 2.572 178.771 176.300 -0.169 0.000 1.137 213 R CA 1.677 57.710 56.100 -0.112 0.000 0.951 213 R CB -0.614 29.622 30.300 -0.107 0.000 0.851 213 R HN 0.355 nan 8.270 nan 0.000 0.434 214 I N -0.125 120.262 120.570 -0.305 0.000 2.163 214 I HA -0.275 3.894 4.170 -0.001 0.000 0.243 214 I C 1.633 177.455 176.117 -0.492 0.000 1.085 214 I CA 1.575 62.572 61.300 -0.506 0.000 1.347 214 I CB -0.181 37.299 38.000 -0.868 0.000 1.044 214 I HN 0.031 nan 8.210 nan 0.000 0.408 215 F N 0.109 120.002 119.950 -0.096 0.000 2.765 215 F HA 0.267 4.794 4.527 -0.001 0.000 0.302 215 F C 1.889 177.736 175.800 0.078 0.000 1.111 215 F CA 0.594 58.604 58.000 0.017 0.000 1.359 215 F CB 0.025 38.965 39.000 -0.100 0.000 1.097 215 F HN 0.181 nan 8.300 nan 0.000 0.577 216 G N 0.282 109.154 108.800 0.119 0.000 2.234 216 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.260 216 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.260 216 G C 0.290 175.240 174.900 0.083 0.000 0.987 216 G CA 0.560 45.710 45.100 0.084 0.000 0.625 216 G HN 0.456 nan 8.290 nan 0.000 0.532 217 E N -0.377 119.890 120.200 0.112 0.000 2.433 217 E HA 0.662 5.011 4.350 -0.001 0.000 0.273 217 E C -0.588 176.022 176.600 0.017 0.000 0.950 217 E CA -1.243 55.192 56.400 0.059 0.000 0.796 217 E CB 1.231 30.977 29.700 0.076 0.000 1.330 217 E HN 0.139 nan 8.360 nan 0.000 0.455 218 K N 0.795 121.180 120.400 -0.024 0.000 2.414 218 K HA 0.137 4.456 4.320 -0.001 0.000 0.272 218 K C 0.489 177.019 176.600 -0.118 0.000 0.993 218 K CA -0.129 56.117 56.287 -0.068 0.000 0.964 218 K CB 0.798 33.261 32.500 -0.062 0.000 0.925 218 K HN 0.440 nan 8.250 nan 0.000 0.487 219 V N -0.022 119.784 119.914 -0.180 0.000 3.385 219 V HA 0.396 4.515 4.120 -0.001 0.000 0.301 219 V C 0.844 176.859 176.094 -0.131 0.000 1.082 219 V CA -0.006 62.144 62.300 -0.251 0.000 1.085 219 V CB 0.955 32.556 31.823 -0.369 0.000 1.152 219 V HN 0.865 nan 8.190 nan 0.000 0.465 220 G N -0.312 108.433 108.800 -0.093 0.000 3.411 220 G HA2 0.333 4.293 3.960 -0.001 0.000 0.186 220 G HA3 0.333 4.293 3.960 -0.001 0.000 0.186 220 G C -0.366 174.570 174.900 0.060 0.000 1.766 220 G CA -0.549 44.542 45.100 -0.014 0.000 0.971 220 G HN 0.746 nan 8.290 nan 0.000 0.590 221 F N 0.877 120.797 119.950 -0.049 0.000 2.578 221 F HA 0.443 4.969 4.527 -0.001 0.000 0.376 221 F C -0.102 175.685 175.800 -0.022 0.000 1.085 221 F CA -0.224 57.752 58.000 -0.040 0.000 1.260 221 F CB 0.766 39.740 39.000 -0.044 0.000 1.095 221 F HN 0.020 nan 8.300 nan 0.000 0.573 222 V N 6.060 125.587 119.914 -0.644 0.000 2.638 222 V HA 0.323 4.442 4.120 -0.001 0.000 0.306 222 V C -0.535 175.021 176.094 -0.897 0.000 1.052 222 V CA -0.979 61.006 62.300 -0.524 0.000 0.885 222 V CB 1.911 33.634 31.823 -0.166 0.000 0.999 222 V HN 0.704 nan 8.190 nan 0.000 0.424 223 E N 1.732 121.393 120.200 -0.899 0.000 2.222 223 E HA 0.707 5.056 4.350 -0.001 0.000 0.272 223 E C -0.498 175.534 176.600 -0.946 0.000 0.982 223 E CA -0.537 55.282 56.400 -0.968 0.000 0.842 223 E CB 2.183 31.236 29.700 -1.078 0.000 1.144 223 E HN 0.848 nan 8.360 nan 0.000 0.397 224 T N -1.503 112.645 114.554 -0.677 0.000 2.907 224 T HA 0.848 5.198 4.350 -0.001 0.000 0.292 224 T C -0.678 173.712 174.700 -0.517 0.000 1.043 224 T CA -0.827 60.911 62.100 -0.603 0.000 1.003 224 T CB 1.812 70.296 68.868 -0.640 0.000 1.084 224 T HN 0.499 nan 8.240 nan 0.000 0.483 225 A N 1.110 123.590 122.820 -0.567 0.000 2.594 225 A HA 0.753 5.073 4.320 -0.001 0.000 0.291 225 A C -0.987 176.251 177.584 -0.578 0.000 1.105 225 A CA -0.952 50.671 52.037 -0.691 0.000 0.694 225 A CB 1.507 19.671 19.000 -1.392 0.000 1.291 225 A HN 0.974 nan 8.150 nan 0.000 0.410 226 E N 1.131 121.058 120.200 -0.455 0.000 2.200 226 E HA 0.435 4.784 4.350 -0.001 0.000 0.283 226 E C -0.835 175.719 176.600 -0.077 0.000 1.015 226 E CA -0.516 55.696 56.400 -0.314 0.000 0.819 226 E CB 0.509 30.095 29.700 -0.189 0.000 1.081 226 E HN 0.455 nan 8.360 nan 0.000 0.397 227 I N 5.138 125.725 120.570 0.027 0.000 2.342 227 I HA 0.243 4.412 4.170 -0.001 0.000 0.291 227 I C 0.071 176.345 176.117 0.262 0.000 1.010 227 I CA -0.346 61.050 61.300 0.160 0.000 1.308 227 I CB 0.808 38.902 38.000 0.157 0.000 1.400 227 I HN 0.441 nan 8.210 nan 0.000 0.488 228 K N 5.928 126.453 120.400 0.207 0.000 2.371 228 K HA 0.312 4.632 4.320 -0.001 0.000 0.251 228 K C -1.013 175.680 176.600 0.155 0.000 0.934 228 K CA -0.976 55.434 56.287 0.205 0.000 0.798 228 K CB 2.420 35.023 32.500 0.173 0.000 1.204 228 K HN 0.322 nan 8.250 nan 0.000 0.427 229 Y N 2.087 122.437 120.300 0.083 0.000 2.544 229 Y HA 0.048 4.598 4.550 -0.001 0.000 0.330 229 Y C 0.016 175.949 175.900 0.054 0.000 1.136 229 Y CA 1.103 59.246 58.100 0.072 0.000 1.417 229 Y CB 0.550 39.048 38.460 0.063 0.000 1.229 229 Y HN 0.436 nan 8.280 nan 0.000 0.532 230 K N 5.089 125.398 120.400 -0.152 0.000 2.543 230 K HA 0.495 4.814 4.320 -0.001 0.000 0.255 230 K C -1.874 174.654 176.600 -0.119 0.000 0.934 230 K CA -0.679 55.587 56.287 -0.034 0.000 0.810 230 K CB 1.440 33.931 32.500 -0.016 0.000 1.315 230 K HN 0.726 nan 8.250 nan 0.000 0.433 231 C N 2.053 121.349 119.300 -0.006 0.000 2.667 231 C HA 0.482 4.942 4.460 -0.001 0.000 0.323 231 C C 0.138 175.125 174.990 -0.006 0.000 1.214 231 C CA -0.405 58.601 59.018 -0.020 0.000 1.721 231 C CB 1.116 28.924 27.740 0.114 0.000 2.275 231 C HN 1.019 nan 8.230 nan 0.000 0.491 232 D N 0.701 121.083 120.400 -0.030 0.000 2.431 232 D HA 0.093 4.732 4.640 -0.001 0.000 0.213 232 D C 0.789 177.106 176.300 0.028 0.000 1.130 232 D CA -0.056 53.937 54.000 -0.011 0.000 0.834 232 D CB -0.963 39.808 40.800 -0.048 0.000 0.985 232 D HN 0.707 nan 8.370 nan 0.000 0.504 233 C N 1.609 120.954 119.300 0.076 0.000 2.700 233 C HA 0.708 5.167 4.460 -0.001 0.000 0.397 233 C C 0.193 175.256 174.990 0.122 0.000 1.301 233 C CA -0.837 58.239 59.018 0.098 0.000 2.219 233 C CB -0.447 27.404 27.740 0.185 0.000 2.699 233 C HN 0.574 nan 8.230 nan 0.000 0.669 234 N N -0.068 118.658 118.700 0.043 0.000 3.179 234 N HA 0.289 5.029 4.740 -0.001 0.000 0.250 234 N C -0.039 175.379 175.510 -0.153 0.000 1.507 234 N CA -0.929 52.173 53.050 0.087 0.000 0.883 234 N CB 0.701 39.226 38.487 0.064 0.000 1.435 234 N HN 0.715 nan 8.380 nan 0.000 0.532 235 R N -0.265 120.250 120.500 0.025 0.000 2.092 235 R HA -0.024 4.315 4.340 -0.001 0.000 0.231 235 R C 1.392 177.677 176.300 -0.025 0.000 1.119 235 R CA 1.490 57.568 56.100 -0.037 0.000 0.970 235 R CB -0.132 30.249 30.300 0.134 0.000 0.864 235 R HN 0.789 nan 8.270 nan 0.000 0.440 236 E N 0.598 120.792 120.200 -0.010 0.000 2.085 236 E HA -0.244 4.106 4.350 -0.001 0.000 0.194 236 E C 1.514 178.085 176.600 -0.049 0.000 0.994 236 E CA 1.506 57.899 56.400 -0.012 0.000 0.801 236 E CB 0.156 29.848 29.700 -0.013 0.000 0.743 236 E HN 0.303 nan 8.360 nan 0.000 0.453 237 K N -0.190 120.157 120.400 -0.088 0.000 2.097 237 K HA -0.071 4.249 4.320 -0.001 0.000 0.205 237 K C 2.105 178.621 176.600 -0.140 0.000 1.050 237 K CA 0.916 57.144 56.287 -0.099 0.000 0.938 237 K CB -0.057 32.391 32.500 -0.087 0.000 0.718 237 K HN 0.103 nan 8.250 nan 0.000 0.442 238 A N 1.913 124.587 122.820 -0.244 0.000 1.898 238 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 238 A C 2.347 179.858 177.584 -0.121 0.000 1.181 238 A CA 2.302 54.212 52.037 -0.212 0.000 0.620 238 A CB -0.753 18.004 19.000 -0.406 0.000 0.819 238 A HN 0.320 nan 8.150 nan 0.000 0.442 239 K N 0.214 120.591 120.400 -0.040 0.000 2.057 239 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 239 K C 1.755 178.245 176.600 -0.185 0.000 1.049 239 K CA 1.868 58.037 56.287 -0.196 0.000 0.931 239 K CB -1.120 31.386 32.500 0.011 0.000 0.714 239 K HN 0.578 nan 8.250 nan 0.000 0.440 240 N N 0.527 119.161 118.700 -0.109 0.000 2.166 240 N HA -0.051 4.689 4.740 -0.001 0.000 0.186 240 N C 2.106 177.570 175.510 -0.077 0.000 1.019 240 N CA 1.558 54.561 53.050 -0.077 0.000 0.856 240 N CB -0.430 38.026 38.487 -0.051 0.000 0.993 240 N HN 0.528 nan 8.380 nan 0.000 0.426 241 A N 1.000 123.764 122.820 -0.093 0.000 1.933 241 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 241 A C 2.304 179.830 177.584 -0.097 0.000 1.175 241 A CA 0.942 52.932 52.037 -0.078 0.000 0.628 241 A CB -0.613 18.345 19.000 -0.070 0.000 0.814 241 A HN 0.230 nan 8.150 nan 0.000 0.444 242 L N -0.940 120.186 121.223 -0.162 0.000 2.240 242 L HA -0.023 4.316 4.340 -0.001 0.000 0.211 242 L C 2.344 179.145 176.870 -0.115 0.000 1.106 242 L CA 0.417 55.151 54.840 -0.176 0.000 0.793 242 L CB -0.349 41.509 42.059 -0.335 0.000 0.927 242 L HN 0.345 nan 8.230 nan 0.000 0.446 243 L N -0.072 121.097 121.223 -0.090 0.000 2.201 243 L HA -0.143 4.196 4.340 -0.001 0.000 0.212 243 L C 2.418 179.287 176.870 -0.001 0.000 1.105 243 L CA 0.861 55.691 54.840 -0.016 0.000 0.775 243 L CB -0.277 41.799 42.059 0.028 0.000 0.913 243 L HN 0.275 nan 8.230 nan 0.000 0.440 244 V N -2.949 116.954 119.914 -0.019 0.000 3.217 244 V HA 0.002 4.122 4.120 -0.001 0.000 0.264 244 V C 1.188 177.269 176.094 -0.021 0.000 1.135 244 V CA 0.170 62.462 62.300 -0.015 0.000 1.142 244 V CB -0.745 31.069 31.823 -0.017 0.000 0.754 244 V HN 0.103 nan 8.190 nan 0.000 0.484 245 L N 1.316 122.521 121.223 -0.030 0.000 2.436 245 L HA 0.352 4.692 4.340 -0.001 0.000 0.265 245 L C 0.282 177.138 176.870 -0.023 0.000 1.168 245 L CA -0.426 54.397 54.840 -0.029 0.000 0.815 245 L CB 0.040 42.075 42.059 -0.039 0.000 1.109 245 L HN 0.146 nan 8.230 nan 0.000 0.462 246 D N 0.848 121.236 120.400 -0.020 0.000 2.449 246 D HA -0.040 4.600 4.640 -0.001 0.000 0.236 246 D C 1.145 177.434 176.300 -0.018 0.000 1.149 246 D CA 0.040 54.029 54.000 -0.018 0.000 0.878 246 D CB 0.787 41.577 40.800 -0.016 0.000 1.198 246 D HN 0.252 nan 8.370 nan 0.000 0.446 247 K N 1.977 122.367 120.400 -0.017 0.000 2.089 247 K HA -0.250 4.070 4.320 -0.001 0.000 0.210 247 K C 2.380 178.973 176.600 -0.012 0.000 1.048 247 K CA 2.133 58.411 56.287 -0.014 0.000 0.926 247 K CB -0.927 31.564 32.500 -0.015 0.000 0.714 247 K HN 0.630 nan 8.250 nan 0.000 0.448 248 K N 1.463 121.856 120.400 -0.012 0.000 2.057 248 K HA -0.199 4.121 4.320 -0.001 0.000 0.207 248 K C 2.128 178.722 176.600 -0.010 0.000 1.049 248 K CA 2.065 58.346 56.287 -0.010 0.000 0.931 248 K CB -0.797 31.697 32.500 -0.010 0.000 0.714 248 K HN 0.722 nan 8.250 nan 0.000 0.440 249 E N 0.252 120.445 120.200 -0.013 0.000 2.058 249 E HA -0.103 4.246 4.350 -0.001 0.000 0.194 249 E C 2.172 178.763 176.600 -0.014 0.000 0.997 249 E CA 1.317 57.709 56.400 -0.014 0.000 0.801 249 E CB -0.263 29.426 29.700 -0.018 0.000 0.746 249 E HN 0.482 nan 8.360 nan 0.000 0.450 250 L N 1.123 122.335 121.223 -0.018 0.000 2.141 250 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 250 L C 2.410 179.275 176.870 -0.008 0.000 1.094 250 L CA 0.750 55.578 54.840 -0.020 0.000 0.763 250 L CB -0.261 41.782 42.059 -0.025 0.000 0.908 250 L HN 0.109 nan 8.230 nan 0.000 0.437 251 E N 0.071 120.268 120.200 -0.005 0.000 2.072 251 E HA -0.201 4.148 4.350 -0.001 0.000 0.191 251 E C 1.631 178.232 176.600 0.002 0.000 0.985 251 E CA 1.136 57.536 56.400 0.000 0.000 0.801 251 E CB -0.133 29.566 29.700 -0.001 0.000 0.750 251 E HN 0.494 nan 8.360 nan 0.000 0.452 252 D N 0.511 120.911 120.400 0.000 0.000 2.117 252 D HA -0.088 4.552 4.640 -0.001 0.000 0.198 252 D C 2.055 178.359 176.300 0.007 0.000 0.982 252 D CA 0.882 54.884 54.000 0.003 0.000 0.828 252 D CB -0.171 40.629 40.800 0.000 0.000 0.967 252 D HN 0.166 nan 8.370 nan 0.000 0.464 253 M N 0.010 119.614 119.600 0.007 0.000 2.117 253 M HA -0.165 4.314 4.480 -0.001 0.000 0.262 253 M C 2.453 178.766 176.300 0.022 0.000 1.065 253 M CA 0.970 56.279 55.300 0.016 0.000 1.114 253 M CB -0.113 32.495 32.600 0.014 0.000 1.361 253 M HN -0.120 nan 8.290 nan 0.000 0.408 254 R N 1.464 121.974 120.500 0.017 0.000 2.096 254 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 254 R C 2.005 178.316 176.300 0.019 0.000 1.127 254 R CA 1.977 58.090 56.100 0.021 0.000 0.968 254 R CB -0.828 29.483 30.300 0.017 0.000 0.861 254 R HN 0.687 nan 8.270 nan 0.000 0.440 255 K N -0.627 119.782 120.400 0.014 0.000 2.296 255 K HA 0.012 4.331 4.320 -0.001 0.000 0.200 255 K C 1.871 178.479 176.600 0.014 0.000 1.048 255 K CA 1.425 57.719 56.287 0.013 0.000 0.966 255 K CB -0.102 32.404 32.500 0.009 0.000 0.754 255 K HN 0.153 nan 8.250 nan 0.000 0.466 256 E N 0.789 120.998 120.200 0.016 0.000 2.347 256 E HA -0.038 4.312 4.350 -0.001 0.000 0.196 256 E C 1.126 177.738 176.600 0.021 0.000 1.008 256 E CA 1.169 57.579 56.400 0.017 0.000 0.852 256 E CB -0.100 29.611 29.700 0.018 0.000 0.783 256 E HN 0.591 nan 8.360 nan 0.000 0.505 257 G N 0.132 108.947 108.800 0.024 0.000 2.241 257 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.244 257 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.244 257 G C 0.134 175.058 174.900 0.040 0.000 0.998 257 G CA 0.513 45.630 45.100 0.028 0.000 0.621 257 G HN 0.481 nan 8.290 nan 0.000 0.519 258 K N -1.159 119.269 120.400 0.047 0.000 2.607 258 K HA 0.651 4.970 4.320 -0.001 0.000 0.287 258 K C -0.486 176.163 176.600 0.081 0.000 0.996 258 K CA -0.538 55.791 56.287 0.071 0.000 0.876 258 K CB 1.227 33.764 32.500 0.062 0.000 1.496 258 K HN 1.126 nan 8.250 nan 0.000 0.415 259 G N 1.028 109.907 108.800 0.132 0.000 2.566 259 G HA2 0.541 4.501 3.960 -0.001 0.000 0.311 259 G HA3 0.541 4.501 3.960 -0.001 0.000 0.311 259 G C -1.451 173.576 174.900 0.211 0.000 1.322 259 G CA -0.616 44.563 45.100 0.131 0.000 0.969 259 G HN 0.530 nan 8.290 nan 0.000 0.490 260 E N 0.664 120.957 120.200 0.155 0.000 2.222 260 E HA 0.502 4.851 4.350 -0.001 0.000 0.267 260 E C -1.123 175.576 176.600 0.166 0.000 0.884 260 E CA -0.832 55.677 56.400 0.183 0.000 0.764 260 E CB 3.087 32.853 29.700 0.111 0.000 1.169 260 E HN 0.228 nan 8.360 nan 0.000 0.413 261 V N 2.648 122.709 119.914 0.245 0.000 2.448 261 V HA 0.315 4.434 4.120 -0.001 0.000 0.295 261 V C -0.363 175.887 176.094 0.259 0.000 1.025 261 V CA -0.853 61.570 62.300 0.204 0.000 0.859 261 V CB 1.735 33.671 31.823 0.187 0.000 0.988 261 V HN 0.434 nan 8.190 nan 0.000 0.431 262 V N 3.816 123.827 119.914 0.162 0.000 2.409 262 V HA 0.274 4.393 4.120 -0.001 0.000 0.291 262 V C 0.252 176.424 176.094 0.130 0.000 1.020 262 V CA -0.603 61.784 62.300 0.145 0.000 0.848 262 V CB 1.630 33.495 31.823 0.069 0.000 0.990 262 V HN 1.068 nan 8.190 nan 0.000 0.430 263 C N 6.702 126.121 119.300 0.199 0.000 2.651 263 C HA 0.176 4.636 4.460 -0.001 0.000 0.410 263 C C 1.995 177.041 174.990 0.092 0.000 1.372 263 C CA -0.286 58.839 59.018 0.179 0.000 1.707 263 C CB -0.555 27.359 27.740 0.289 0.000 2.501 263 C HN 1.088 nan 8.230 nan 0.000 0.598 264 K N 3.448 123.804 120.400 -0.073 0.000 2.217 264 K HA -0.088 4.232 4.320 -0.001 0.000 0.202 264 K C 1.210 177.697 176.600 -0.189 0.000 1.051 264 K CA 1.389 57.477 56.287 -0.332 0.000 0.952 264 K CB -0.123 31.886 32.500 -0.818 0.000 0.736 264 K HN 0.859 nan 8.250 nan 0.000 0.453 265 W N 1.188 122.530 121.300 0.069 0.000 2.453 265 W HA -0.042 4.617 4.660 -0.001 0.000 0.289 265 W C 2.110 178.863 176.519 0.390 0.000 1.215 265 W CA 0.499 58.015 57.345 0.285 0.000 1.297 265 W CB 0.048 29.633 29.460 0.208 0.000 1.113 265 W HN 0.430 nan 8.180 nan 0.000 0.551 266 C N -2.061 117.491 119.300 0.421 0.000 3.642 266 C HA 0.405 4.864 4.460 -0.001 0.000 0.305 266 C C 0.956 175.900 174.990 -0.077 0.000 1.492 266 C CA -0.177 58.945 59.018 0.173 0.000 1.809 266 C CB -0.966 26.934 27.740 0.267 0.000 2.639 266 C HN 0.445 nan 8.230 nan 0.000 0.672 267 N N 1.217 119.931 118.700 0.024 0.000 2.741 267 N HA -0.155 4.585 4.740 -0.001 0.000 0.251 267 N C -0.344 175.153 175.510 -0.023 0.000 1.112 267 N CA 1.327 54.377 53.050 -0.000 0.000 0.750 267 N CB -1.804 36.633 38.487 -0.083 0.000 1.119 267 N HN 0.774 nan 8.380 nan 0.000 0.561 268 T N 1.011 115.568 114.554 0.005 0.000 2.834 268 T HA 0.101 4.451 4.350 -0.001 0.000 0.298 268 T C 0.661 175.307 174.700 -0.090 0.000 0.966 268 T CA -0.189 61.859 62.100 -0.087 0.000 1.141 268 T CB 1.027 69.838 68.868 -0.096 0.000 0.905 268 T HN 0.223 nan 8.240 nan 0.000 0.535 269 R N 2.364 122.744 120.500 -0.201 0.000 2.407 269 R HA 0.393 4.732 4.340 -0.001 0.000 0.303 269 R C -1.472 174.633 176.300 -0.324 0.000 0.981 269 R CA -0.598 55.430 56.100 -0.119 0.000 0.905 269 R CB 0.627 30.885 30.300 -0.070 0.000 1.099 269 R HN 0.609 nan 8.270 nan 0.000 0.459 270 Y N 2.793 123.115 120.300 0.036 0.000 2.326 270 Y HA 0.329 4.879 4.550 -0.001 0.000 0.331 270 Y C -0.475 175.435 175.900 0.016 0.000 0.962 270 Y CA -0.744 57.356 58.100 0.000 0.000 1.167 270 Y CB 2.152 40.688 38.460 0.126 0.000 1.148 270 Y HN 0.184 nan 8.280 nan 0.000 0.463 271 V N 4.839 124.723 119.914 -0.049 0.000 2.435 271 V HA 0.449 4.568 4.120 -0.001 0.000 0.290 271 V C -0.769 175.200 176.094 -0.209 0.000 1.030 271 V CA -0.977 61.315 62.300 -0.013 0.000 0.881 271 V CB 1.241 33.044 31.823 -0.032 0.000 0.983 271 V HN 0.485 nan 8.190 nan 0.000 0.445 272 F N 2.317 122.294 119.950 0.045 0.000 2.507 272 F HA 0.552 5.078 4.527 -0.002 0.000 0.325 272 F C 0.748 176.561 175.800 0.022 0.000 1.116 272 F CA -0.430 57.591 58.000 0.034 0.000 0.930 272 F CB 2.220 41.239 39.000 0.032 0.000 1.146 272 F HN 0.574 nan 8.300 nan 0.000 0.447 273 S N 1.286 117.080 115.700 0.156 0.000 2.634 273 S HA 0.206 4.675 4.470 -0.001 0.000 0.261 273 S C 1.071 175.733 174.600 0.103 0.000 1.271 273 S CA -0.483 57.775 58.200 0.096 0.000 0.985 273 S CB 0.995 64.227 63.200 0.053 0.000 0.968 273 S HN 0.789 nan 8.310 nan 0.000 0.568 274 E N 0.820 121.060 120.200 0.066 0.000 2.058 274 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 274 E C 2.634 179.267 176.600 0.054 0.000 0.997 274 E CA 1.634 58.066 56.400 0.054 0.000 0.801 274 E CB -0.573 29.149 29.700 0.037 0.000 0.746 274 E HN 0.892 nan 8.360 nan 0.000 0.450 275 E N 1.273 121.504 120.200 0.052 0.000 2.077 275 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 275 E C 1.665 178.303 176.600 0.064 0.000 0.989 275 E CA 1.599 58.028 56.400 0.048 0.000 0.800 275 E CB -0.734 28.990 29.700 0.039 0.000 0.746 275 E HN 0.399 nan 8.360 nan 0.000 0.452 276 E N -0.207 120.049 120.200 0.094 0.000 2.110 276 E HA -0.066 4.284 4.350 -0.001 0.000 0.193 276 E C 2.296 178.956 176.600 0.099 0.000 0.988 276 E CA 1.078 57.558 56.400 0.134 0.000 0.804 276 E CB -0.176 29.683 29.700 0.263 0.000 0.745 276 E HN 0.518 nan 8.360 nan 0.000 0.458 277 L N 0.734 122.007 121.223 0.084 0.000 2.109 277 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 277 L C 2.268 179.157 176.870 0.031 0.000 1.086 277 L CA 1.076 55.936 54.840 0.034 0.000 0.760 277 L CB -0.266 41.814 42.059 0.035 0.000 0.910 277 L HN 0.079 nan 8.230 nan 0.000 0.437 278 E N 0.148 120.372 120.200 0.039 0.000 2.085 278 E HA -0.268 4.082 4.350 -0.001 0.000 0.194 278 E C 2.098 178.725 176.600 0.045 0.000 0.994 278 E CA 1.427 57.849 56.400 0.037 0.000 0.801 278 E CB -0.042 29.679 29.700 0.035 0.000 0.743 278 E HN 0.468 nan 8.360 nan 0.000 0.453 279 E N 0.530 120.760 120.200 0.049 0.000 2.038 279 E HA -0.203 4.147 4.350 -0.001 0.000 0.195 279 E C 2.171 178.817 176.600 0.077 0.000 1.000 279 E CA 1.025 57.459 56.400 0.056 0.000 0.803 279 E CB -0.061 29.665 29.700 0.042 0.000 0.750 279 E HN 0.209 nan 8.360 nan 0.000 0.448 280 L N 0.442 121.696 121.223 0.052 0.000 2.046 280 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 280 L C 2.502 179.442 176.870 0.117 0.000 1.077 280 L CA 0.870 55.753 54.840 0.071 0.000 0.747 280 L CB -0.473 41.575 42.059 -0.017 0.000 0.896 280 L HN 0.195 nan 8.230 nan 0.000 0.432 281 L N -0.081 121.180 121.223 0.063 0.000 1.989 281 L HA -0.263 4.077 4.340 -0.001 0.000 0.211 281 L C 2.744 179.646 176.870 0.052 0.000 1.071 281 L CA 1.472 56.339 54.840 0.045 0.000 0.749 281 L CB -0.501 41.573 42.059 0.025 0.000 0.890 281 L HN 0.223 nan 8.230 nan 0.000 0.431 282 K N -0.363 120.078 120.400 0.067 0.000 2.089 282 K HA -0.273 4.046 4.320 -0.001 0.000 0.210 282 K C 2.056 178.712 176.600 0.093 0.000 1.048 282 K CA 1.900 58.228 56.287 0.068 0.000 0.926 282 K CB -0.225 32.320 32.500 0.076 0.000 0.714 282 K HN 0.127 nan 8.250 nan 0.000 0.448 283 F N 1.412 121.356 119.950 -0.011 0.000 2.502 283 F HA -0.062 4.464 4.527 -0.001 0.000 0.298 283 F C 1.651 177.441 175.800 -0.017 0.000 1.111 283 F CA 0.956 58.948 58.000 -0.013 0.000 1.445 283 F CB 0.246 39.237 39.000 -0.014 0.000 1.081 283 F HN -0.080 nan 8.300 nan 0.000 0.558 284 K N -0.200 120.189 120.400 -0.019 0.000 2.062 284 K HA 0.007 4.326 4.320 -0.001 0.000 0.205 284 K C 2.000 178.519 176.600 -0.133 0.000 1.051 284 K CA 1.289 57.525 56.287 -0.086 0.000 0.941 284 K CB -0.774 31.716 32.500 -0.018 0.000 0.719 284 K HN 0.205 nan 8.250 nan 0.000 0.440 285 V N 1.655 121.512 119.914 -0.095 0.000 3.406 285 V HA -0.074 4.046 4.120 -0.001 0.000 0.263 285 V C 1.192 177.217 176.094 -0.114 0.000 1.172 285 V CA 1.124 63.372 62.300 -0.086 0.000 1.140 285 V CB -0.200 31.596 31.823 -0.046 0.000 0.784 285 V HN 0.129 nan 8.190 nan 0.000 0.467 286 D N -0.722 119.576 120.400 -0.170 0.000 2.301 286 D HA 0.031 4.670 4.640 -0.001 0.000 0.206 286 D C 1.057 177.181 176.300 -0.294 0.000 0.979 286 D CA 0.449 54.337 54.000 -0.187 0.000 0.874 286 D CB 0.182 40.909 40.800 -0.122 0.000 0.968 286 D HN 0.353 nan 8.370 nan 0.000 0.510 287 D N 0.000 120.113 120.400 -0.478 0.000 6.856 287 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 287 D CA 0.000 53.744 54.000 -0.426 0.000 0.868 287 D CB 0.000 40.458 40.800 -0.571 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683