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 1bcz_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALRGTVTDFS GFDGRADAEV LRKAMKGLGT DEDSILNLLT ARSNAQRQQI DATA SEQUENCE AEEFKTLFGR DLVNDMKSEL SGKFEKLIVA LMKPSRLYDA YELKHALKGA DATA SEQUENCE GTDEKVLTEI IASRTPEELR AIKQAYEEEY GSNLEDDVVG DTSGYYQRML DATA SEQUENCE VVLLQANRDP DTAIDDAQVE LDAQALFQAG ELKWGTDEEK FITILGTRSV DATA SEQUENCE SHLRRVFDKY MTISGFQIEE TIDRETSGNL ENLLLAVVKS IRSIPAYLAE DATA SEQUENCE TLYYAMKGAG TDDHTLIRVI VSRSEIDLFN IRKEFRKNFA TSLYSMIKGD DATA SEQUENCE TSGDYKKALL LLCGGEDD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.648 177.584 0.107 0.000 1.274 2 A CA 0.000 52.086 52.037 0.081 0.000 0.836 2 A CB 0.000 19.038 19.000 0.063 0.000 0.831 3 L N 2.099 123.378 121.223 0.094 0.000 2.426 3 L HA 0.550 4.889 4.340 -0.001 0.000 0.271 3 L C 0.324 177.273 176.870 0.131 0.000 1.169 3 L CA 0.808 55.714 54.840 0.109 0.000 0.836 3 L CB 0.360 42.469 42.059 0.084 0.000 1.112 3 L HN 0.417 nan 8.230 nan 0.000 0.465 4 R N 1.874 122.485 120.500 0.185 0.000 2.548 4 R HA 0.536 4.875 4.340 -0.001 0.000 0.280 4 R C -0.439 175.982 176.300 0.201 0.000 1.061 4 R CA -0.647 55.567 56.100 0.189 0.000 0.915 4 R CB 1.914 32.373 30.300 0.266 0.000 1.210 4 R HN 0.818 nan 8.270 nan 0.000 0.442 5 G N -0.361 108.505 108.800 0.109 0.000 2.511 5 G HA2 0.304 4.263 3.960 -0.001 0.000 0.316 5 G HA3 0.304 4.263 3.960 -0.001 0.000 0.316 5 G C 0.845 175.787 174.900 0.071 0.000 1.210 5 G CA -0.217 44.940 45.100 0.094 0.000 0.969 5 G HN 0.559 nan 8.290 nan 0.000 0.492 6 T N -3.346 111.243 114.554 0.059 0.000 3.015 6 T HA 0.187 4.536 4.350 -0.001 0.000 0.250 6 T C 0.624 175.324 174.700 0.000 0.000 1.057 6 T CA 0.152 62.273 62.100 0.034 0.000 1.066 6 T CB 0.160 69.060 68.868 0.054 0.000 0.959 6 T HN 0.206 nan 8.240 nan 0.000 0.488 7 V N 2.850 122.761 119.914 -0.004 0.000 2.472 7 V HA 0.598 4.717 4.120 -0.001 0.000 0.290 7 V C 0.110 176.193 176.094 -0.018 0.000 1.037 7 V CA -0.529 61.759 62.300 -0.019 0.000 0.908 7 V CB 1.440 33.244 31.823 -0.032 0.000 0.985 7 V HN 0.577 nan 8.190 nan 0.000 0.454 8 T N 1.399 115.944 114.554 -0.015 0.000 2.742 8 T HA 0.405 4.755 4.350 -0.001 0.000 0.282 8 T C -1.023 173.675 174.700 -0.004 0.000 1.025 8 T CA -0.862 61.233 62.100 -0.008 0.000 1.020 8 T CB 1.336 70.205 68.868 0.001 0.000 1.317 8 T HN 0.510 nan 8.240 nan 0.000 0.538 9 D N 0.845 121.244 120.400 -0.002 0.000 2.389 9 D HA 0.280 4.919 4.640 -0.001 0.000 0.247 9 D C -0.694 175.663 176.300 0.094 0.000 1.128 9 D CA -0.113 53.882 54.000 -0.008 0.000 0.884 9 D CB 0.456 41.238 40.800 -0.030 0.000 1.194 9 D HN 0.268 nan 8.370 nan 0.000 0.441 10 F N 1.851 121.747 119.950 -0.091 0.000 2.443 10 F HA 0.049 4.575 4.527 -0.001 0.000 0.353 10 F C 1.573 177.403 175.800 0.050 0.000 1.101 10 F CA -0.904 57.094 58.000 -0.002 0.000 1.226 10 F CB 0.668 39.699 39.000 0.051 0.000 1.140 10 F HN 0.219 nan 8.300 nan 0.000 0.557 11 S N 2.911 118.395 115.700 -0.359 0.000 2.355 11 S HA 0.004 4.473 4.470 -0.001 0.000 0.222 11 S C 1.496 175.750 174.600 -0.576 0.000 1.031 11 S CA 0.772 58.741 58.200 -0.385 0.000 0.993 11 S CB -0.777 62.300 63.200 -0.204 0.000 0.859 11 S HN 0.827 nan 8.310 nan 0.000 0.453 12 G N 1.222 109.328 108.800 -1.157 0.000 4.178 12 G HA2 0.459 4.418 3.960 -0.001 0.000 0.287 12 G HA3 0.459 4.418 3.960 -0.001 0.000 0.287 12 G C -0.554 173.998 174.900 -0.580 0.000 1.293 12 G CA -0.687 44.007 45.100 -0.676 0.000 1.393 12 G HN 0.328 nan 8.290 nan 0.000 0.623 13 F N 1.716 121.357 119.950 -0.515 0.000 2.456 13 F HA 0.400 4.926 4.527 -0.001 0.000 0.358 13 F C -0.198 175.607 175.800 0.009 0.000 1.095 13 F CA -1.208 56.764 58.000 -0.046 0.000 1.216 13 F CB 1.310 40.346 39.000 0.061 0.000 1.125 13 F HN 0.158 nan 8.300 nan 0.000 0.549 14 D N 4.826 124.834 120.400 -0.653 0.000 2.346 14 D HA 0.186 4.825 4.640 -0.001 0.000 0.255 14 D C 1.042 176.830 176.300 -0.852 0.000 1.276 14 D CA 0.028 53.675 54.000 -0.589 0.000 0.941 14 D CB 1.318 41.981 40.800 -0.228 0.000 1.199 14 D HN 0.805 nan 8.370 nan 0.000 0.537 15 G N 2.819 110.889 108.800 -1.216 0.000 2.505 15 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.220 15 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.220 15 G C 1.513 176.295 174.900 -0.197 0.000 1.145 15 G CA 0.706 45.414 45.100 -0.652 0.000 0.761 15 G HN 0.445 nan 8.290 nan 0.000 0.571 16 R N 0.335 120.736 120.500 -0.164 0.000 2.073 16 R HA 0.028 4.367 4.340 -0.001 0.000 0.234 16 R C 3.034 179.326 176.300 -0.013 0.000 1.134 16 R CA 1.488 57.554 56.100 -0.058 0.000 0.952 16 R CB -0.414 29.843 30.300 -0.072 0.000 0.850 16 R HN 0.315 nan 8.270 nan 0.000 0.433 17 A N 1.269 124.058 122.820 -0.052 0.000 1.865 17 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 17 A C 1.695 179.307 177.584 0.047 0.000 1.191 17 A CA 2.099 54.137 52.037 0.001 0.000 0.623 17 A CB -0.765 18.227 19.000 -0.013 0.000 0.826 17 A HN 0.378 nan 8.150 nan 0.000 0.444 18 D N 0.067 120.485 120.400 0.030 0.000 2.133 18 D HA -0.120 4.520 4.640 -0.001 0.000 0.195 18 D C 2.191 178.582 176.300 0.152 0.000 0.997 18 D CA 1.661 55.718 54.000 0.095 0.000 0.840 18 D CB -0.567 40.317 40.800 0.140 0.000 0.947 18 D HN 0.454 nan 8.370 nan 0.000 0.452 19 A N 0.872 123.811 122.820 0.198 0.000 1.978 19 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 19 A C 2.067 179.896 177.584 0.408 0.000 1.170 19 A CA 1.572 53.835 52.037 0.376 0.000 0.636 19 A CB -0.499 18.756 19.000 0.425 0.000 0.810 19 A HN 0.244 nan 8.150 nan 0.000 0.448 20 E N -0.525 119.847 120.200 0.287 0.000 2.107 20 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 20 E C 1.883 178.557 176.600 0.123 0.000 0.982 20 E CA 1.026 57.571 56.400 0.241 0.000 0.809 20 E CB -0.170 29.646 29.700 0.193 0.000 0.756 20 E HN 0.405 nan 8.360 nan 0.000 0.459 21 V N 1.481 121.461 119.914 0.110 0.000 2.490 21 V HA -0.233 3.886 4.120 -0.001 0.000 0.250 21 V C 2.137 178.270 176.094 0.065 0.000 1.061 21 V CA 1.372 63.714 62.300 0.071 0.000 1.064 21 V CB -0.382 31.479 31.823 0.063 0.000 0.670 21 V HN 0.275 nan 8.190 nan 0.000 0.461 22 L N -1.189 120.094 121.223 0.099 0.000 2.179 22 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 22 L C 2.764 179.692 176.870 0.096 0.000 1.096 22 L CA 0.900 55.787 54.840 0.078 0.000 0.779 22 L CB -0.599 41.487 42.059 0.045 0.000 0.922 22 L HN 0.168 nan 8.230 nan 0.000 0.443 23 R N 0.819 121.371 120.500 0.088 0.000 2.062 23 R HA -0.108 4.231 4.340 -0.001 0.000 0.231 23 R C 2.287 178.529 176.300 -0.096 0.000 1.136 23 R CA 1.229 57.254 56.100 -0.124 0.000 0.948 23 R CB -0.137 29.774 30.300 -0.649 0.000 0.845 23 R HN 0.233 nan 8.270 nan 0.000 0.430 24 K N 0.485 120.851 120.400 -0.058 0.000 2.032 24 K HA -0.088 4.231 4.320 -0.001 0.000 0.209 24 K C 1.990 178.582 176.600 -0.012 0.000 1.048 24 K CA 1.524 57.793 56.287 -0.030 0.000 0.927 24 K CB -0.802 31.696 32.500 -0.004 0.000 0.712 24 K HN 0.180 nan 8.250 nan 0.000 0.441 25 A N 0.533 123.356 122.820 0.004 0.000 2.131 25 A HA -0.079 4.241 4.320 -0.001 0.000 0.220 25 A C 2.056 179.646 177.584 0.010 0.000 1.158 25 A CA 1.544 53.588 52.037 0.012 0.000 0.665 25 A CB -0.341 18.672 19.000 0.022 0.000 0.795 25 A HN 0.292 nan 8.150 nan 0.000 0.460 26 M N -1.914 117.688 119.600 0.004 0.000 2.449 26 M HA 0.136 4.615 4.480 -0.001 0.000 0.262 26 M C 0.647 176.944 176.300 -0.006 0.000 1.152 26 M CA 0.048 55.351 55.300 0.006 0.000 1.104 26 M CB 0.472 33.083 32.600 0.018 0.000 1.416 26 M HN 0.031 nan 8.290 nan 0.000 0.519 27 K N 1.930 122.315 120.400 -0.026 0.000 2.382 27 K HA 0.324 4.643 4.320 -0.001 0.000 0.275 27 K C 0.303 176.891 176.600 -0.019 0.000 1.009 27 K CA 1.211 57.476 56.287 -0.036 0.000 0.970 27 K CB 0.335 32.797 32.500 -0.063 0.000 0.934 27 K HN 0.378 nan 8.250 nan 0.000 0.479 28 G N 2.110 110.901 108.800 -0.015 0.000 2.627 28 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.214 28 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.214 28 G C -1.079 173.818 174.900 -0.004 0.000 1.331 28 G CA -0.762 44.333 45.100 -0.008 0.000 0.891 28 G HN 0.487 nan 8.290 nan 0.000 0.539 29 L N 2.194 123.416 121.223 -0.002 0.000 2.397 29 L HA 0.559 4.898 4.340 -0.001 0.000 0.271 29 L C 1.723 178.593 176.870 0.001 0.000 1.148 29 L CA 2.035 56.875 54.840 0.000 0.000 0.825 29 L CB 0.063 42.121 42.059 -0.000 0.000 1.117 29 L HN 2.650 nan 8.230 nan 0.000 0.456 30 G N 3.738 112.540 108.800 0.003 0.000 2.806 30 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.236 30 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.236 30 G C -0.319 174.586 174.900 0.009 0.000 1.387 30 G CA -0.151 44.952 45.100 0.006 0.000 0.884 30 G HN 0.812 nan 8.290 nan 0.000 0.560 31 T N -1.079 113.483 114.554 0.014 0.000 2.906 31 T HA 0.556 4.905 4.350 -0.001 0.000 0.295 31 T C -0.877 173.835 174.700 0.019 0.000 1.061 31 T CA -0.223 61.891 62.100 0.023 0.000 1.000 31 T CB 2.258 71.151 68.868 0.043 0.000 1.103 31 T HN 0.679 nan 8.240 nan 0.000 0.486 32 D N 0.837 121.252 120.400 0.024 0.000 2.638 32 D HA 0.264 4.903 4.640 -0.001 0.000 0.245 32 D C 0.857 177.180 176.300 0.037 0.000 1.176 32 D CA -0.493 53.517 54.000 0.017 0.000 0.996 32 D CB 0.354 41.162 40.800 0.014 0.000 1.012 32 D HN 0.476 nan 8.370 nan 0.000 0.515 33 E N 0.260 120.482 120.200 0.037 0.000 2.219 33 E HA -0.185 4.164 4.350 -0.001 0.000 0.198 33 E C 1.030 177.651 176.600 0.035 0.000 0.998 33 E CA 1.118 57.567 56.400 0.081 0.000 0.818 33 E CB 0.150 29.800 29.700 -0.083 0.000 0.741 33 E HN 0.459 nan 8.360 nan 0.000 0.477 34 D N -0.884 119.502 120.400 -0.022 0.000 2.149 34 D HA -0.029 4.611 4.640 -0.001 0.000 0.201 34 D C 1.721 178.032 176.300 0.018 0.000 0.972 34 D CA 0.895 54.880 54.000 -0.024 0.000 0.835 34 D CB 0.059 40.836 40.800 -0.038 0.000 0.966 34 D HN -0.022 nan 8.370 nan 0.000 0.476 35 S N -0.818 114.897 115.700 0.026 0.000 2.406 35 S HA -0.075 4.394 4.470 -0.001 0.000 0.228 35 S C 2.034 176.658 174.600 0.042 0.000 1.020 35 S CA 0.268 58.484 58.200 0.027 0.000 0.965 35 S CB 0.019 63.232 63.200 0.022 0.000 0.798 35 S HN 0.136 nan 8.310 nan 0.000 0.488 36 I N 1.918 122.532 120.570 0.074 0.000 2.141 36 I HA -0.086 4.084 4.170 -0.001 0.000 0.236 36 I C 2.369 178.547 176.117 0.101 0.000 1.071 36 I CA 1.137 62.484 61.300 0.080 0.000 1.345 36 I CB -1.613 36.456 38.000 0.116 0.000 1.066 36 I HN 0.573 nan 8.210 nan 0.000 0.406 37 L N 0.671 122.029 121.223 0.226 0.000 2.129 37 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 37 L C 1.923 178.844 176.870 0.084 0.000 1.087 37 L CA 2.141 57.119 54.840 0.231 0.000 0.757 37 L CB -1.508 40.762 42.059 0.351 0.000 0.896 37 L HN 0.258 nan 8.230 nan 0.000 0.434 38 N N -0.088 118.640 118.700 0.045 0.000 2.270 38 N HA -0.091 4.648 4.740 -0.001 0.000 0.181 38 N C 1.846 177.340 175.510 -0.028 0.000 1.016 38 N CA 1.570 54.620 53.050 0.000 0.000 0.870 38 N CB -0.018 38.464 38.487 -0.007 0.000 0.979 38 N HN 0.535 nan 8.380 nan 0.000 0.431 39 L N 0.679 121.893 121.223 -0.015 0.000 2.084 39 L HA 0.035 4.374 4.340 -0.001 0.000 0.202 39 L C 2.122 178.967 176.870 -0.041 0.000 1.074 39 L CA 0.612 55.432 54.840 -0.033 0.000 0.757 39 L CB -0.229 41.830 42.059 0.001 0.000 0.918 39 L HN 0.044 nan 8.230 nan 0.000 0.444 40 L N -0.188 121.018 121.223 -0.028 0.000 2.079 40 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 40 L C 2.165 178.999 176.870 -0.060 0.000 1.081 40 L CA 1.810 56.622 54.840 -0.047 0.000 0.752 40 L CB -0.990 41.031 42.059 -0.064 0.000 0.896 40 L HN 0.491 nan 8.230 nan 0.000 0.433 41 T N -3.643 110.881 114.554 -0.049 0.000 3.324 41 T HA 0.342 4.691 4.350 -0.001 0.000 0.250 41 T C 0.864 175.521 174.700 -0.071 0.000 1.059 41 T CA 0.409 62.476 62.100 -0.055 0.000 0.951 41 T CB 0.313 69.159 68.868 -0.035 0.000 1.030 41 T HN 0.276 nan 8.240 nan 0.000 0.576 42 A N 0.787 123.550 122.820 -0.095 0.000 2.585 42 A HA 0.463 4.782 4.320 -0.001 0.000 0.266 42 A C 0.618 178.114 177.584 -0.147 0.000 1.178 42 A CA -0.651 51.302 52.037 -0.140 0.000 0.966 42 A CB 0.503 19.375 19.000 -0.214 0.000 1.170 42 A HN 0.300 nan 8.150 nan 0.000 0.558 43 R N 0.604 121.040 120.500 -0.106 0.000 2.750 43 R HA 0.497 4.836 4.340 -0.001 0.000 0.281 43 R C 0.001 176.233 176.300 -0.113 0.000 0.972 43 R CA -0.030 56.007 56.100 -0.106 0.000 0.912 43 R CB 1.584 31.815 30.300 -0.116 0.000 1.187 43 R HN 0.381 nan 8.270 nan 0.000 0.464 44 S N 0.404 116.025 115.700 -0.131 0.000 2.596 44 S HA -0.018 4.451 4.470 -0.001 0.000 0.260 44 S C 1.066 175.589 174.600 -0.128 0.000 1.336 44 S CA -0.401 57.732 58.200 -0.111 0.000 0.993 44 S CB 0.830 63.967 63.200 -0.105 0.000 0.923 44 S HN 0.719 nan 8.310 nan 0.000 0.567 45 N N 1.118 119.759 118.700 -0.099 0.000 2.289 45 N HA -0.146 4.593 4.740 -0.001 0.000 0.184 45 N C 1.772 177.227 175.510 -0.092 0.000 1.016 45 N CA 1.341 54.334 53.050 -0.095 0.000 0.872 45 N CB -0.721 37.718 38.487 -0.080 0.000 0.973 45 N HN 0.775 nan 8.380 nan 0.000 0.433 46 A N 1.050 123.813 122.820 -0.094 0.000 1.858 46 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 46 A C 2.189 179.700 177.584 -0.121 0.000 1.190 46 A CA 1.291 53.277 52.037 -0.084 0.000 0.617 46 A CB -0.726 18.228 19.000 -0.077 0.000 0.827 46 A HN 0.461 nan 8.150 nan 0.000 0.443 47 Q N -0.647 119.003 119.800 -0.250 0.000 2.135 47 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 47 Q C 2.195 178.086 176.000 -0.183 0.000 0.981 47 Q CA 1.461 56.974 55.803 -0.483 0.000 0.856 47 Q CB -0.191 27.951 28.738 -0.993 0.000 0.902 47 Q HN 0.616 nan 8.270 nan 0.000 0.425 48 R N 0.175 120.604 120.500 -0.119 0.000 2.241 48 R HA -0.111 4.228 4.340 -0.001 0.000 0.224 48 R C 1.925 178.224 176.300 -0.002 0.000 1.101 48 R CA 0.752 56.829 56.100 -0.038 0.000 0.995 48 R CB 0.031 30.286 30.300 -0.075 0.000 0.870 48 R HN 0.304 nan 8.270 nan 0.000 0.463 49 Q N 0.468 120.265 119.800 -0.004 0.000 2.250 49 Q HA -0.042 4.297 4.340 -0.001 0.000 0.200 49 Q C 1.822 177.863 176.000 0.069 0.000 0.941 49 Q CA 1.050 56.863 55.803 0.015 0.000 0.872 49 Q CB 0.074 28.811 28.738 -0.001 0.000 0.965 49 Q HN 0.477 nan 8.270 nan 0.000 0.480 50 Q N 0.172 120.043 119.800 0.118 0.000 2.049 50 Q HA -0.048 4.291 4.340 -0.001 0.000 0.198 50 Q C 2.329 178.463 176.000 0.224 0.000 0.971 50 Q CA 1.258 57.176 55.803 0.192 0.000 0.833 50 Q CB -0.032 28.901 28.738 0.325 0.000 0.896 50 Q HN 0.194 nan 8.270 nan 0.000 0.434 51 I N 0.732 121.479 120.570 0.295 0.000 2.208 51 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 51 I C 2.445 178.674 176.117 0.187 0.000 1.097 51 I CA 1.288 62.742 61.300 0.257 0.000 1.363 51 I CB -1.415 36.743 38.000 0.264 0.000 1.051 51 I HN 0.415 nan 8.210 nan 0.000 0.413 52 A N -1.277 121.612 122.820 0.115 0.000 2.067 52 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 52 A C 2.289 179.964 177.584 0.151 0.000 1.158 52 A CA 1.344 53.428 52.037 0.079 0.000 0.661 52 A CB -0.473 18.528 19.000 0.002 0.000 0.801 52 A HN 0.579 nan 8.150 nan 0.000 0.452 53 E N -0.036 120.244 120.200 0.134 0.000 2.016 53 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 53 E C 1.808 178.484 176.600 0.128 0.000 0.985 53 E CA 0.980 57.448 56.400 0.114 0.000 0.802 53 E CB -0.138 29.615 29.700 0.088 0.000 0.762 53 E HN 0.550 nan 8.360 nan 0.000 0.448 54 E N 0.281 120.560 120.200 0.132 0.000 2.130 54 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 54 E C 1.922 178.598 176.600 0.126 0.000 0.998 54 E CA 0.678 57.132 56.400 0.091 0.000 0.806 54 E CB -0.521 29.229 29.700 0.084 0.000 0.738 54 E HN 0.263 nan 8.360 nan 0.000 0.459 55 F N 1.613 121.626 119.950 0.105 0.000 2.171 55 F HA -0.162 4.364 4.527 -0.001 0.000 0.300 55 F C 2.351 178.267 175.800 0.194 0.000 1.090 55 F CA 1.449 59.596 58.000 0.246 0.000 1.293 55 F CB 0.155 39.284 39.000 0.216 0.000 1.013 55 F HN -0.119 nan 8.300 nan 0.000 0.486 56 K N -0.666 119.904 120.400 0.282 0.000 2.076 56 K HA -0.128 4.191 4.320 -0.001 0.000 0.204 56 K C 2.226 178.828 176.600 0.004 0.000 1.051 56 K CA 1.571 57.950 56.287 0.154 0.000 0.949 56 K CB -0.358 32.229 32.500 0.145 0.000 0.726 56 K HN 0.365 nan 8.250 nan 0.000 0.443 57 T N -0.402 114.138 114.554 -0.024 0.000 2.962 57 T HA -0.043 4.306 4.350 -0.001 0.000 0.270 57 T C 1.800 176.373 174.700 -0.212 0.000 1.088 57 T CA 0.707 62.755 62.100 -0.086 0.000 1.127 57 T CB -0.011 68.821 68.868 -0.060 0.000 0.883 57 T HN 0.088 nan 8.240 nan 0.000 0.493 58 L N -1.361 119.634 121.223 -0.380 0.000 2.145 58 L HA 0.293 4.632 4.340 -0.001 0.000 0.201 58 L C 1.610 177.897 176.870 -0.972 0.000 1.075 58 L CA 1.024 55.390 54.840 -0.790 0.000 0.773 58 L CB -0.059 41.245 42.059 -1.258 0.000 0.936 58 L HN 0.292 nan 8.230 nan 0.000 0.451 59 F N -0.907 118.888 119.950 -0.259 0.000 2.682 59 F HA 0.375 4.901 4.527 -0.001 0.000 0.308 59 F C 1.508 177.195 175.800 -0.188 0.000 1.093 59 F CA 0.141 57.975 58.000 -0.278 0.000 1.244 59 F CB -0.221 38.481 39.000 -0.496 0.000 1.052 59 F HN 0.077 nan 8.300 nan 0.000 0.573 60 G N 1.737 110.517 108.800 -0.033 0.000 2.283 60 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.280 60 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.280 60 G C 0.191 175.132 174.900 0.068 0.000 1.029 60 G CA 0.049 45.158 45.100 0.016 0.000 0.840 60 G HN 0.414 nan 8.290 nan 0.000 0.505 61 R N -0.832 119.736 120.500 0.113 0.000 2.854 61 R HA 0.506 4.846 4.340 -0.001 0.000 0.271 61 R C -1.183 175.354 176.300 0.394 0.000 0.996 61 R CA -0.965 55.263 56.100 0.213 0.000 0.961 61 R CB 1.344 31.768 30.300 0.206 0.000 1.182 61 R HN 0.192 nan 8.270 nan 0.000 0.479 62 D N 1.658 122.237 120.400 0.298 0.000 2.396 62 D HA 0.048 4.688 4.640 -0.001 0.000 0.225 62 D C 0.925 177.289 176.300 0.105 0.000 1.121 62 D CA -0.421 53.699 54.000 0.201 0.000 0.853 62 D CB 0.946 41.803 40.800 0.094 0.000 1.043 62 D HN 0.274 nan 8.370 nan 0.000 0.500 63 L N 4.838 126.002 121.223 -0.099 0.000 1.978 63 L HA -0.205 4.134 4.340 -0.001 0.000 0.218 63 L C 1.826 178.518 176.870 -0.296 0.000 1.075 63 L CA 1.829 56.322 54.840 -0.577 0.000 0.767 63 L CB -0.767 40.898 42.059 -0.658 0.000 0.890 63 L HN 0.502 nan 8.230 nan 0.000 0.434 64 V N -0.021 119.784 119.914 -0.182 0.000 2.324 64 V HA -0.333 3.786 4.120 -0.001 0.000 0.250 64 V C 2.325 178.361 176.094 -0.096 0.000 1.060 64 V CA 2.148 64.366 62.300 -0.138 0.000 1.042 64 V CB -1.001 30.759 31.823 -0.106 0.000 0.650 64 V HN 0.524 nan 8.190 nan 0.000 0.450 65 N N -0.249 118.419 118.700 -0.054 0.000 2.216 65 N HA -0.125 4.614 4.740 -0.001 0.000 0.183 65 N C 1.555 177.054 175.510 -0.019 0.000 1.017 65 N CA 1.125 54.162 53.050 -0.021 0.000 0.861 65 N CB -0.211 38.283 38.487 0.011 0.000 0.986 65 N HN 0.434 nan 8.380 nan 0.000 0.428 66 D N 0.205 120.594 120.400 -0.019 0.000 2.084 66 D HA -0.103 4.536 4.640 -0.001 0.000 0.194 66 D C 1.941 178.216 176.300 -0.042 0.000 0.990 66 D CA 1.041 55.039 54.000 -0.004 0.000 0.826 66 D CB -0.149 40.668 40.800 0.027 0.000 0.971 66 D HN 0.292 nan 8.370 nan 0.000 0.453 67 M N 0.285 119.828 119.600 -0.094 0.000 2.108 67 M HA -0.168 4.311 4.480 -0.001 0.000 0.261 67 M C 2.145 178.398 176.300 -0.078 0.000 1.066 67 M CA 1.300 56.540 55.300 -0.101 0.000 1.107 67 M CB -0.416 32.088 32.600 -0.160 0.000 1.356 67 M HN -0.126 nan 8.290 nan 0.000 0.406 68 K N 0.017 120.372 120.400 -0.075 0.000 2.218 68 K HA -0.119 4.200 4.320 -0.001 0.000 0.205 68 K C 2.207 178.788 176.600 -0.031 0.000 1.046 68 K CA 1.414 57.668 56.287 -0.055 0.000 0.933 68 K CB -0.117 32.358 32.500 -0.042 0.000 0.728 68 K HN 0.155 nan 8.250 nan 0.000 0.454 69 S N 0.023 115.710 115.700 -0.022 0.000 2.377 69 S HA -0.048 4.421 4.470 -0.001 0.000 0.223 69 S C 1.510 176.109 174.600 -0.002 0.000 1.030 69 S CA 0.776 58.972 58.200 -0.007 0.000 0.970 69 S CB 0.085 63.286 63.200 0.002 0.000 0.830 69 S HN 0.256 nan 8.310 nan 0.000 0.473 70 E N 1.076 121.274 120.200 -0.004 0.000 2.014 70 E HA 0.059 4.409 4.350 -0.001 0.000 0.190 70 E C 0.809 177.426 176.600 0.029 0.000 0.980 70 E CA 0.372 56.779 56.400 0.012 0.000 0.807 70 E CB -0.545 29.162 29.700 0.012 0.000 0.770 70 E HN 0.419 nan 8.360 nan 0.000 0.451 71 L N 1.287 122.527 121.223 0.028 0.000 2.474 71 L HA 0.107 4.446 4.340 -0.001 0.000 0.259 71 L C 0.732 177.625 176.870 0.040 0.000 1.232 71 L CA -0.231 54.653 54.840 0.074 0.000 0.821 71 L CB 0.215 42.280 42.059 0.010 0.000 1.108 71 L HN 0.050 nan 8.230 nan 0.000 0.495 72 S N -1.488 114.255 115.700 0.073 0.000 2.671 72 S HA 0.823 5.293 4.470 -0.001 0.000 0.277 72 S C 0.016 174.628 174.600 0.020 0.000 1.165 72 S CA -0.437 57.779 58.200 0.027 0.000 0.822 72 S CB 1.078 64.291 63.200 0.022 0.000 1.150 72 S HN 1.298 nan 8.310 nan 0.000 0.479 73 G N 1.644 110.430 108.800 -0.023 0.000 2.581 73 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.291 73 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.291 73 G C 0.416 175.240 174.900 -0.127 0.000 1.277 73 G CA 0.806 45.867 45.100 -0.065 0.000 0.959 73 G HN 0.922 nan 8.290 nan 0.000 0.554 74 K N -0.787 119.462 120.400 -0.251 0.000 2.147 74 K HA 0.029 4.348 4.320 -0.001 0.000 0.205 74 K C 2.298 178.683 176.600 -0.357 0.000 1.049 74 K CA 1.724 57.689 56.287 -0.537 0.000 0.936 74 K CB -0.184 31.547 32.500 -1.282 0.000 0.722 74 K HN 0.341 nan 8.250 nan 0.000 0.446 75 F N 2.358 122.151 119.950 -0.260 0.000 2.146 75 F HA -0.147 4.379 4.527 -0.001 0.000 0.298 75 F C 2.191 177.955 175.800 -0.059 0.000 1.096 75 F CA 1.387 59.351 58.000 -0.060 0.000 1.275 75 F CB -0.218 38.776 39.000 -0.010 0.000 1.008 75 F HN 0.057 nan 8.300 nan 0.000 0.480 76 E N 0.507 120.623 120.200 -0.141 0.000 2.012 76 E HA -0.265 4.084 4.350 -0.001 0.000 0.197 76 E C 2.255 178.726 176.600 -0.215 0.000 1.007 76 E CA 1.674 57.938 56.400 -0.227 0.000 0.816 76 E CB -0.149 29.486 29.700 -0.108 0.000 0.762 76 E HN 0.386 nan 8.360 nan 0.000 0.451 77 K N 0.247 120.559 120.400 -0.147 0.000 2.127 77 K HA -0.225 4.094 4.320 -0.001 0.000 0.208 77 K C 2.286 178.832 176.600 -0.091 0.000 1.047 77 K CA 1.451 57.674 56.287 -0.107 0.000 0.927 77 K CB -0.299 32.137 32.500 -0.107 0.000 0.716 77 K HN 0.158 nan 8.250 nan 0.000 0.450 78 L N 0.848 122.014 121.223 -0.095 0.000 2.072 78 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 78 L C 2.248 179.022 176.870 -0.160 0.000 1.079 78 L CA 1.254 56.072 54.840 -0.036 0.000 0.752 78 L CB -0.119 42.022 42.059 0.137 0.000 0.906 78 L HN -0.052 nan 8.230 nan 0.000 0.436 79 I N -1.885 118.494 120.570 -0.317 0.000 2.286 79 I HA -0.144 4.025 4.170 -0.001 0.000 0.245 79 I C 2.529 178.492 176.117 -0.255 0.000 1.104 79 I CA 1.046 62.136 61.300 -0.351 0.000 1.397 79 I CB -0.854 36.813 38.000 -0.555 0.000 1.072 79 I HN 0.254 nan 8.210 nan 0.000 0.417 80 V N 0.739 120.518 119.914 -0.224 0.000 2.407 80 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 80 V C 2.722 178.699 176.094 -0.195 0.000 1.055 80 V CA 2.058 64.248 62.300 -0.184 0.000 1.049 80 V CB -1.083 30.658 31.823 -0.137 0.000 0.662 80 V HN 0.587 nan 8.190 nan 0.000 0.455 81 A N -1.037 121.678 122.820 -0.175 0.000 2.016 81 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 81 A C 2.042 179.383 177.584 -0.405 0.000 1.162 81 A CA 0.935 52.825 52.037 -0.245 0.000 0.662 81 A CB -0.314 18.614 19.000 -0.119 0.000 0.812 81 A HN 0.388 nan 8.150 nan 0.000 0.450 82 L N -0.921 120.132 121.223 -0.282 0.000 2.217 82 L HA 0.007 4.346 4.340 -0.001 0.000 0.211 82 L C 2.196 178.933 176.870 -0.222 0.000 1.107 82 L CA 1.419 56.108 54.840 -0.250 0.000 0.783 82 L CB -0.840 41.106 42.059 -0.187 0.000 0.919 82 L HN 0.296 nan 8.230 nan 0.000 0.442 83 M N -0.857 118.616 119.600 -0.212 0.000 2.288 83 M HA -0.029 4.450 4.480 -0.001 0.000 0.266 83 M C 0.799 176.999 176.300 -0.166 0.000 1.072 83 M CA 0.458 55.654 55.300 -0.174 0.000 1.132 83 M CB -0.611 31.887 32.600 -0.169 0.000 1.386 83 M HN -0.032 nan 8.290 nan 0.000 0.432 84 K N 1.846 122.120 120.400 -0.210 0.000 2.491 84 K HA 0.039 4.358 4.320 -0.001 0.000 0.279 84 K C -2.294 174.243 176.600 -0.106 0.000 1.026 84 K CA -0.912 55.272 56.287 -0.171 0.000 1.070 84 K CB -0.312 32.083 32.500 -0.174 0.000 0.887 84 K HN 0.058 nan 8.250 nan 0.000 0.481 85 P HA 0.027 nan 4.420 nan 0.000 0.268 85 P C 0.541 177.858 177.300 0.029 0.000 1.205 85 P CA 0.081 63.170 63.100 -0.018 0.000 0.771 85 P CB 0.699 32.396 31.700 -0.005 0.000 0.858 86 S N 2.745 118.458 115.700 0.022 0.000 2.369 86 S HA -0.239 4.230 4.470 -0.001 0.000 0.225 86 S C 1.627 176.292 174.600 0.108 0.000 1.043 86 S CA 1.765 60.001 58.200 0.061 0.000 1.074 86 S CB -0.642 62.579 63.200 0.035 0.000 0.962 86 S HN 0.616 nan 8.310 nan 0.000 0.433 87 R N 0.448 120.997 120.500 0.081 0.000 2.377 87 R HA 0.047 4.387 4.340 -0.001 0.000 0.207 87 R C 1.198 177.569 176.300 0.118 0.000 1.075 87 R CA 0.915 57.069 56.100 0.090 0.000 1.035 87 R CB -0.164 30.174 30.300 0.063 0.000 0.857 87 R HN 0.298 nan 8.270 nan 0.000 0.475 88 L N -1.438 119.868 121.223 0.140 0.000 2.878 88 L HA 0.164 4.503 4.340 -0.001 0.000 0.253 88 L C 1.354 178.383 176.870 0.265 0.000 1.135 88 L CA 0.150 55.093 54.840 0.172 0.000 0.943 88 L CB -0.125 42.000 42.059 0.109 0.000 1.307 88 L HN 0.017 nan 8.230 nan 0.000 0.545 89 Y N 0.898 121.269 120.300 0.118 0.000 2.114 89 Y HA -0.246 4.303 4.550 -0.001 0.000 0.284 89 Y C 2.105 178.158 175.900 0.255 0.000 1.143 89 Y CA 2.003 60.202 58.100 0.165 0.000 1.135 89 Y CB -0.038 38.476 38.460 0.091 0.000 0.980 89 Y HN 0.228 nan 8.280 nan 0.000 0.499 90 D N -0.182 120.271 120.400 0.089 0.000 2.117 90 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 90 D C 2.292 178.637 176.300 0.075 0.000 0.987 90 D CA 1.551 55.555 54.000 0.006 0.000 0.829 90 D CB -0.684 40.161 40.800 0.075 0.000 0.961 90 D HN 0.432 nan 8.370 nan 0.000 0.460 91 A N 0.093 123.032 122.820 0.198 0.000 1.978 91 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 91 A C 2.160 179.964 177.584 0.366 0.000 1.170 91 A CA 1.385 53.629 52.037 0.345 0.000 0.636 91 A CB -0.951 18.288 19.000 0.398 0.000 0.810 91 A HN 0.418 nan 8.150 nan 0.000 0.448 92 Y N 0.242 120.643 120.300 0.168 0.000 2.263 92 Y HA -0.081 4.468 4.550 -0.001 0.000 0.292 92 Y C 2.190 178.104 175.900 0.023 0.000 1.130 92 Y CA 1.775 59.967 58.100 0.154 0.000 1.179 92 Y CB -0.027 38.493 38.460 0.100 0.000 0.998 92 Y HN 0.261 nan 8.280 nan 0.000 0.532 93 E N 0.197 120.241 120.200 -0.260 0.000 2.072 93 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 93 E C 2.143 178.657 176.600 -0.143 0.000 0.985 93 E CA 0.783 56.982 56.400 -0.336 0.000 0.801 93 E CB -0.354 29.153 29.700 -0.321 0.000 0.750 93 E HN 0.389 nan 8.360 nan 0.000 0.452 94 L N 1.258 122.452 121.223 -0.049 0.000 1.976 94 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 94 L C 2.404 179.290 176.870 0.026 0.000 1.071 94 L CA 1.685 56.526 54.840 0.000 0.000 0.746 94 L CB -1.197 40.881 42.059 0.032 0.000 0.890 94 L HN 0.078 nan 8.230 nan 0.000 0.432 95 K N -1.375 119.075 120.400 0.082 0.000 2.286 95 K HA -0.217 4.102 4.320 -0.001 0.000 0.203 95 K C 1.892 178.342 176.600 -0.251 0.000 1.045 95 K CA 1.494 57.721 56.287 -0.099 0.000 0.935 95 K CB -0.107 31.934 32.500 -0.765 0.000 0.737 95 K HN 0.401 nan 8.250 nan 0.000 0.460 96 H N -1.478 117.422 119.070 -0.283 0.000 2.547 96 H HA 0.309 4.864 4.556 -0.001 0.000 0.272 96 H C 1.551 176.801 175.328 -0.131 0.000 0.971 96 H CA 0.898 56.794 56.048 -0.253 0.000 1.245 96 H CB 0.340 29.862 29.762 -0.400 0.000 1.440 96 H HN 0.323 nan 8.280 nan 0.000 0.540 97 A N 0.248 123.066 122.820 -0.003 0.000 1.970 97 A HA -0.001 4.318 4.320 -0.001 0.000 0.216 97 A C 2.067 179.641 177.584 -0.016 0.000 1.170 97 A CA 0.755 52.795 52.037 0.004 0.000 0.645 97 A CB -0.417 18.581 19.000 -0.004 0.000 0.816 97 A HN 0.288 nan 8.150 nan 0.000 0.447 98 L N -0.644 120.556 121.223 -0.038 0.000 2.034 98 L HA -0.019 4.320 4.340 -0.001 0.000 0.203 98 L C 0.992 177.827 176.870 -0.058 0.000 1.074 98 L CA 0.521 55.338 54.840 -0.039 0.000 0.748 98 L CB -0.453 41.587 42.059 -0.033 0.000 0.905 98 L HN 0.095 nan 8.230 nan 0.000 0.439 99 K N 0.723 121.059 120.400 -0.106 0.000 2.393 99 K HA 0.176 4.495 4.320 -0.001 0.000 0.264 99 K C 0.576 177.123 176.600 -0.088 0.000 0.979 99 K CA 1.064 57.277 56.287 -0.123 0.000 0.893 99 K CB -0.549 31.817 32.500 -0.223 0.000 0.967 99 K HN 0.405 nan 8.250 nan 0.000 0.521 100 G N -0.453 108.302 108.800 -0.075 0.000 2.660 100 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.215 100 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.215 100 G C 0.579 175.459 174.900 -0.033 0.000 1.345 100 G CA 0.495 45.565 45.100 -0.051 0.000 0.877 100 G HN 0.627 nan 8.290 nan 0.000 0.549 101 A N -0.641 122.165 122.820 -0.023 0.000 1.975 101 A HA 0.624 4.943 4.320 -0.001 0.000 0.215 101 A C 1.666 179.243 177.584 -0.013 0.000 1.170 101 A CA 2.262 54.289 52.037 -0.016 0.000 0.656 101 A CB -0.445 18.548 19.000 -0.013 0.000 0.821 101 A HN 2.339 nan 8.150 nan 0.000 0.449 102 G N -1.467 107.326 108.800 -0.012 0.000 2.441 102 G HA2 0.521 4.480 3.960 -0.001 0.000 0.334 102 G HA3 0.521 4.480 3.960 -0.001 0.000 0.334 102 G C -0.688 174.209 174.900 -0.005 0.000 1.161 102 G CA -0.149 44.947 45.100 -0.006 0.000 0.935 102 G HN 0.082 nan 8.290 nan 0.000 0.488 103 T N -0.054 114.502 114.554 0.003 0.000 2.932 103 T HA 0.400 4.749 4.350 -0.001 0.000 0.289 103 T C -0.967 173.744 174.700 0.018 0.000 1.039 103 T CA -0.393 61.714 62.100 0.011 0.000 1.024 103 T CB 1.974 70.857 68.868 0.024 0.000 1.090 103 T HN 0.398 nan 8.240 nan 0.000 0.496 104 D N 0.970 121.384 120.400 0.023 0.000 2.622 104 D HA 0.264 4.903 4.640 -0.001 0.000 0.262 104 D C 0.976 177.298 176.300 0.036 0.000 1.189 104 D CA -0.392 53.622 54.000 0.024 0.000 0.985 104 D CB 0.367 41.182 40.800 0.025 0.000 0.994 104 D HN 0.468 nan 8.370 nan 0.000 0.513 105 E N 0.920 121.154 120.200 0.055 0.000 2.169 105 E HA -0.267 4.083 4.350 -0.001 0.000 0.202 105 E C 1.734 178.399 176.600 0.109 0.000 1.016 105 E CA 1.126 57.602 56.400 0.125 0.000 0.817 105 E CB 0.166 29.881 29.700 0.024 0.000 0.736 105 E HN 0.316 nan 8.360 nan 0.000 0.462 106 K N 0.674 121.098 120.400 0.040 0.000 2.113 106 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 106 K C 1.843 178.465 176.600 0.037 0.000 1.047 106 K CA 1.491 57.799 56.287 0.034 0.000 0.928 106 K CB 0.030 32.533 32.500 0.004 0.000 0.716 106 K HN 0.084 nan 8.250 nan 0.000 0.446 107 V N 1.680 121.599 119.914 0.008 0.000 2.407 107 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 107 V C 2.398 178.501 176.094 0.015 0.000 1.041 107 V CA 1.248 63.535 62.300 -0.022 0.000 1.040 107 V CB -0.412 31.371 31.823 -0.066 0.000 0.671 107 V HN 0.234 nan 8.190 nan 0.000 0.455 108 L N -0.036 121.210 121.223 0.038 0.000 1.989 108 L HA -0.183 4.156 4.340 -0.001 0.000 0.211 108 L C 2.676 179.578 176.870 0.054 0.000 1.071 108 L CA 2.123 56.980 54.840 0.029 0.000 0.749 108 L CB -1.450 40.633 42.059 0.040 0.000 0.890 108 L HN 0.298 nan 8.230 nan 0.000 0.431 109 T N -0.784 113.850 114.554 0.132 0.000 2.652 109 T HA -0.270 4.079 4.350 -0.001 0.000 0.267 109 T C 1.827 176.606 174.700 0.131 0.000 1.039 109 T CA 1.818 64.009 62.100 0.151 0.000 1.153 109 T CB -0.249 68.739 68.868 0.200 0.000 0.863 109 T HN 0.404 nan 8.240 nan 0.000 0.428 110 E N 0.163 120.455 120.200 0.153 0.000 2.077 110 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 110 E C 2.285 178.987 176.600 0.170 0.000 0.989 110 E CA 1.181 57.709 56.400 0.213 0.000 0.800 110 E CB -0.093 29.687 29.700 0.132 0.000 0.746 110 E HN 0.352 nan 8.360 nan 0.000 0.452 111 I N 0.214 120.837 120.570 0.088 0.000 2.277 111 I HA -0.168 4.001 4.170 -0.001 0.000 0.243 111 I C 2.632 178.783 176.117 0.056 0.000 1.094 111 I CA 0.574 61.913 61.300 0.065 0.000 1.393 111 I CB -0.765 37.248 38.000 0.022 0.000 1.078 111 I HN 0.241 nan 8.210 nan 0.000 0.417 112 I N 0.768 121.354 120.570 0.028 0.000 2.361 112 I HA -0.165 4.004 4.170 -0.001 0.000 0.251 112 I C 2.792 178.916 176.117 0.011 0.000 1.133 112 I CA 1.192 62.493 61.300 0.001 0.000 1.413 112 I CB -2.027 35.948 38.000 -0.041 0.000 1.073 112 I HN 0.527 nan 8.210 nan 0.000 0.424 113 A N 0.674 123.509 122.820 0.026 0.000 1.898 113 A HA -0.108 4.211 4.320 -0.001 0.000 0.214 113 A C 2.428 180.024 177.584 0.019 0.000 1.183 113 A CA 1.546 53.579 52.037 -0.007 0.000 0.622 113 A CB -0.678 18.278 19.000 -0.073 0.000 0.824 113 A HN 0.623 nan 8.150 nan 0.000 0.444 114 S N -0.841 114.925 115.700 0.110 0.000 2.470 114 S HA 0.153 4.622 4.470 -0.001 0.000 0.225 114 S C 0.906 175.575 174.600 0.115 0.000 1.006 114 S CA -0.065 58.233 58.200 0.164 0.000 0.934 114 S CB -0.079 63.301 63.200 0.300 0.000 0.778 114 S HN 0.309 nan 8.310 nan 0.000 0.517 115 R N 3.710 124.262 120.500 0.087 0.000 2.390 115 R HA 0.365 4.704 4.340 -0.001 0.000 0.291 115 R C 0.653 176.984 176.300 0.052 0.000 1.070 115 R CA -0.170 55.971 56.100 0.070 0.000 1.014 115 R CB 0.279 30.615 30.300 0.059 0.000 1.007 115 R HN 0.489 nan 8.270 nan 0.000 0.466 116 T N 0.948 115.533 114.554 0.052 0.000 2.802 116 T HA 0.158 4.507 4.350 -0.001 0.000 0.305 116 T C -1.603 173.116 174.700 0.031 0.000 1.053 116 T CA -1.350 60.775 62.100 0.040 0.000 1.058 116 T CB 0.678 69.571 68.868 0.042 0.000 0.988 116 T HN 0.292 nan 8.240 nan 0.000 0.539 117 P HA -0.098 nan 4.420 nan 0.000 0.214 117 P C 1.423 178.735 177.300 0.020 0.000 1.163 117 P CA 1.173 64.283 63.100 0.016 0.000 0.889 117 P CB -0.008 31.699 31.700 0.011 0.000 0.790 118 E N -0.011 120.204 120.200 0.024 0.000 2.086 118 E HA -0.226 4.123 4.350 -0.001 0.000 0.200 118 E C 1.938 178.558 176.600 0.033 0.000 1.012 118 E CA 1.562 57.978 56.400 0.027 0.000 0.812 118 E CB -0.830 28.887 29.700 0.029 0.000 0.743 118 E HN 0.463 nan 8.360 nan 0.000 0.453 119 E N -0.265 119.958 120.200 0.039 0.000 2.208 119 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 119 E C 1.751 178.377 176.600 0.043 0.000 0.988 119 E CA 0.292 56.720 56.400 0.047 0.000 0.828 119 E CB 0.023 29.756 29.700 0.055 0.000 0.763 119 E HN 0.105 nan 8.360 nan 0.000 0.478 120 L N 1.168 122.409 121.223 0.031 0.000 2.093 120 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 120 L C 2.218 179.100 176.870 0.019 0.000 1.085 120 L CA 1.564 56.415 54.840 0.019 0.000 0.755 120 L CB -0.767 41.295 42.059 0.006 0.000 0.904 120 L HN 0.114 nan 8.230 nan 0.000 0.435 121 R N -0.570 119.944 120.500 0.023 0.000 2.062 121 R HA -0.094 4.245 4.340 -0.001 0.000 0.231 121 R C 2.202 178.525 176.300 0.039 0.000 1.136 121 R CA 1.379 57.494 56.100 0.025 0.000 0.948 121 R CB -0.638 29.675 30.300 0.022 0.000 0.845 121 R HN 0.308 nan 8.270 nan 0.000 0.430 122 A N 1.355 124.202 122.820 0.045 0.000 1.883 122 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 122 A C 2.535 180.165 177.584 0.077 0.000 1.186 122 A CA 1.721 53.792 52.037 0.057 0.000 0.624 122 A CB -0.794 18.239 19.000 0.056 0.000 0.822 122 A HN 0.146 nan 8.150 nan 0.000 0.444 123 I N -0.145 120.472 120.570 0.077 0.000 2.335 123 I HA -0.212 3.957 4.170 -0.001 0.000 0.251 123 I C 2.490 178.680 176.117 0.122 0.000 1.129 123 I CA 1.837 63.199 61.300 0.103 0.000 1.402 123 I CB -1.239 36.807 38.000 0.077 0.000 1.069 123 I HN 0.480 nan 8.210 nan 0.000 0.424 124 K N -0.556 119.890 120.400 0.078 0.000 2.062 124 K HA -0.174 4.145 4.320 -0.001 0.000 0.205 124 K C 2.333 179.008 176.600 0.125 0.000 1.051 124 K CA 1.170 57.500 56.287 0.071 0.000 0.941 124 K CB -0.200 32.313 32.500 0.022 0.000 0.719 124 K HN 0.484 nan 8.250 nan 0.000 0.440 125 Q N 0.303 120.163 119.800 0.100 0.000 1.967 125 Q HA -0.161 4.179 4.340 -0.001 0.000 0.202 125 Q C 2.120 178.192 176.000 0.120 0.000 0.985 125 Q CA 1.657 57.517 55.803 0.094 0.000 0.839 125 Q CB -0.160 28.617 28.738 0.066 0.000 0.906 125 Q HN 0.296 nan 8.270 nan 0.000 0.423 126 A N 0.261 123.155 122.820 0.122 0.000 1.903 126 A HA -0.274 4.045 4.320 -0.001 0.000 0.219 126 A C 1.935 179.620 177.584 0.169 0.000 1.191 126 A CA 1.928 54.038 52.037 0.121 0.000 0.638 126 A CB -1.320 17.758 19.000 0.131 0.000 0.823 126 A HN 0.651 nan 8.150 nan 0.000 0.451 127 Y N 0.266 120.644 120.300 0.130 0.000 2.165 127 Y HA -0.216 4.334 4.550 -0.001 0.000 0.286 127 Y C 2.454 178.477 175.900 0.204 0.000 1.155 127 Y CA 2.298 60.533 58.100 0.224 0.000 1.164 127 Y CB -0.134 38.426 38.460 0.166 0.000 0.978 127 Y HN 0.449 nan 8.280 nan 0.000 0.513 128 E N 0.128 120.524 120.200 0.326 0.000 2.047 128 E HA -0.208 4.142 4.350 -0.001 0.000 0.191 128 E C 2.000 178.642 176.600 0.071 0.000 0.987 128 E CA 1.520 58.046 56.400 0.210 0.000 0.799 128 E CB -0.070 29.733 29.700 0.173 0.000 0.752 128 E HN 0.668 nan 8.360 nan 0.000 0.449 129 E N 0.182 120.407 120.200 0.041 0.000 2.204 129 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 129 E C 1.979 178.521 176.600 -0.097 0.000 0.990 129 E CA 0.653 57.045 56.400 -0.014 0.000 0.821 129 E CB 0.123 29.820 29.700 -0.004 0.000 0.750 129 E HN 0.144 nan 8.360 nan 0.000 0.477 130 E N -0.086 120.004 120.200 -0.184 0.000 2.042 130 E HA -0.065 4.284 4.350 -0.001 0.000 0.189 130 E C 1.282 177.500 176.600 -0.637 0.000 0.974 130 E CA 1.029 57.148 56.400 -0.469 0.000 0.806 130 E CB 0.046 29.323 29.700 -0.705 0.000 0.769 130 E HN 0.388 nan 8.360 nan 0.000 0.451 131 Y N -0.461 119.719 120.300 -0.200 0.000 2.485 131 Y HA 0.344 4.893 4.550 -0.001 0.000 0.260 131 Y C 1.147 176.973 175.900 -0.124 0.000 1.173 131 Y CA 0.154 58.130 58.100 -0.207 0.000 1.252 131 Y CB 0.582 38.805 38.460 -0.394 0.000 1.123 131 Y HN 0.058 nan 8.280 nan 0.000 0.524 132 G N 1.136 109.941 108.800 0.007 0.000 2.371 132 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.299 132 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.299 132 G C -0.019 174.929 174.900 0.081 0.000 1.014 132 G CA 0.778 45.901 45.100 0.038 0.000 1.097 132 G HN 0.320 nan 8.290 nan 0.000 0.512 133 S N -0.896 114.889 115.700 0.141 0.000 2.638 133 S HA 0.609 5.078 4.470 -0.001 0.000 0.274 133 S C -0.544 174.238 174.600 0.304 0.000 1.157 133 S CA -0.754 57.569 58.200 0.204 0.000 0.826 133 S CB 1.463 64.810 63.200 0.245 0.000 1.139 133 S HN 0.542 nan 8.310 nan 0.000 0.474 134 N N 1.978 120.807 118.700 0.216 0.000 2.438 134 N HA 0.187 4.926 4.740 -0.001 0.000 0.282 134 N C 0.741 176.269 175.510 0.031 0.000 1.037 134 N CA -0.405 52.725 53.050 0.133 0.000 0.942 134 N CB 1.356 39.875 38.487 0.055 0.000 1.136 134 N HN 0.523 nan 8.380 nan 0.000 0.481 135 L N 4.664 125.774 121.223 -0.188 0.000 2.012 135 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 135 L C 2.148 178.840 176.870 -0.297 0.000 1.073 135 L CA 1.921 56.402 54.840 -0.598 0.000 0.748 135 L CB -0.877 40.808 42.059 -0.622 0.000 0.891 135 L HN 0.751 nan 8.230 nan 0.000 0.431 136 E N -0.506 119.591 120.200 -0.172 0.000 2.012 136 E HA -0.301 4.049 4.350 -0.001 0.000 0.197 136 E C 1.844 178.388 176.600 -0.093 0.000 1.007 136 E CA 1.898 58.226 56.400 -0.120 0.000 0.816 136 E CB -0.152 29.500 29.700 -0.079 0.000 0.762 136 E HN 0.564 nan 8.360 nan 0.000 0.451 137 D N 0.454 120.820 120.400 -0.057 0.000 2.172 137 D HA -0.192 4.447 4.640 -0.001 0.000 0.196 137 D C 1.595 177.875 176.300 -0.034 0.000 0.999 137 D CA 1.422 55.403 54.000 -0.031 0.000 0.856 137 D CB -0.117 40.683 40.800 -0.001 0.000 0.934 137 D HN 0.216 nan 8.370 nan 0.000 0.453 138 D N -0.654 119.718 120.400 -0.045 0.000 2.097 138 D HA -0.079 4.560 4.640 -0.001 0.000 0.197 138 D C 2.250 178.511 176.300 -0.065 0.000 0.984 138 D CA 0.541 54.520 54.000 -0.035 0.000 0.826 138 D CB -0.048 40.739 40.800 -0.021 0.000 0.973 138 D HN 0.084 nan 8.370 nan 0.000 0.460 139 V N 0.953 120.801 119.914 -0.111 0.000 2.244 139 V HA -0.209 3.910 4.120 -0.001 0.000 0.244 139 V C 2.757 178.800 176.094 -0.085 0.000 1.042 139 V CA 0.999 63.232 62.300 -0.110 0.000 1.006 139 V CB -0.595 31.136 31.823 -0.153 0.000 0.641 139 V HN 0.019 nan 8.190 nan 0.000 0.446 140 V N 1.143 121.007 119.914 -0.085 0.000 2.250 140 V HA -0.317 3.803 4.120 -0.001 0.000 0.253 140 V C 2.602 178.669 176.094 -0.046 0.000 1.065 140 V CA 2.521 64.780 62.300 -0.068 0.000 1.039 140 V CB -1.510 30.277 31.823 -0.060 0.000 0.647 140 V HN 0.653 nan 8.190 nan 0.000 0.446 141 G N -1.472 107.306 108.800 -0.037 0.000 2.498 141 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.219 141 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.219 141 G C 1.136 176.025 174.900 -0.018 0.000 1.119 141 G CA 0.912 45.998 45.100 -0.024 0.000 0.766 141 G HN 0.558 nan 8.290 nan 0.000 0.552 142 D N -0.656 119.732 120.400 -0.019 0.000 2.407 142 D HA 0.080 4.719 4.640 -0.001 0.000 0.208 142 D C 1.355 177.665 176.300 0.017 0.000 1.083 142 D CA 0.721 54.718 54.000 -0.005 0.000 0.844 142 D CB 0.893 41.689 40.800 -0.008 0.000 0.967 142 D HN 0.442 nan 8.370 nan 0.000 0.506 143 T N -1.759 112.802 114.554 0.012 0.000 2.858 143 T HA 0.702 5.051 4.350 -0.001 0.000 0.285 143 T C -0.072 174.647 174.700 0.031 0.000 1.052 143 T CA -0.536 61.597 62.100 0.056 0.000 1.009 143 T CB 2.524 71.427 68.868 0.058 0.000 1.241 143 T HN -0.024 nan 8.240 nan 0.000 0.542 144 S N -1.764 113.976 115.700 0.067 0.000 2.661 144 S HA 0.829 5.298 4.470 -0.001 0.000 0.268 144 S C 0.520 175.145 174.600 0.042 0.000 1.162 144 S CA -0.313 57.901 58.200 0.022 0.000 0.817 144 S CB 0.692 63.897 63.200 0.009 0.000 1.141 144 S HN 2.465 nan 8.310 nan 0.000 0.477 145 G N 0.418 109.205 108.800 -0.021 0.000 2.601 145 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.252 145 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.252 145 G C -0.012 174.841 174.900 -0.078 0.000 1.294 145 G CA 0.586 45.669 45.100 -0.029 0.000 0.912 145 G HN 1.095 nan 8.290 nan 0.000 0.574 146 Y N -0.581 119.747 120.300 0.046 0.000 2.544 146 Y HA 0.164 4.714 4.550 -0.001 0.000 0.286 146 Y C 2.424 178.369 175.900 0.075 0.000 1.141 146 Y CA 1.626 59.751 58.100 0.041 0.000 1.299 146 Y CB -0.183 38.294 38.460 0.028 0.000 1.030 146 Y HN 0.575 nan 8.280 nan 0.000 0.543 147 Y N 1.250 121.603 120.300 0.088 0.000 2.133 147 Y HA -0.276 4.273 4.550 -0.001 0.000 0.287 147 Y C 2.562 178.467 175.900 0.008 0.000 1.134 147 Y CA 2.031 60.153 58.100 0.036 0.000 1.133 147 Y CB -0.702 37.765 38.460 0.012 0.000 0.987 147 Y HN 0.193 nan 8.280 nan 0.000 0.502 148 Q N 0.091 119.851 119.800 -0.067 0.000 2.096 148 Q HA -0.286 4.054 4.340 -0.001 0.000 0.204 148 Q C 2.318 178.227 176.000 -0.151 0.000 0.982 148 Q CA 2.035 57.732 55.803 -0.176 0.000 0.850 148 Q CB -0.196 28.491 28.738 -0.085 0.000 0.901 148 Q HN 0.370 nan 8.270 nan 0.000 0.422 149 R N -0.524 119.921 120.500 -0.091 0.000 2.096 149 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 149 R C 2.236 178.514 176.300 -0.036 0.000 1.127 149 R CA 1.513 57.574 56.100 -0.066 0.000 0.968 149 R CB -0.203 30.061 30.300 -0.060 0.000 0.861 149 R HN 0.312 nan 8.270 nan 0.000 0.440 150 M N -0.027 119.562 119.600 -0.019 0.000 2.132 150 M HA -0.048 4.431 4.480 -0.001 0.000 0.263 150 M C 1.784 178.034 176.300 -0.084 0.000 1.065 150 M CA 1.560 56.853 55.300 -0.012 0.000 1.122 150 M CB -0.510 32.110 32.600 0.032 0.000 1.365 150 M HN 0.159 nan 8.290 nan 0.000 0.411 151 L N -1.318 119.792 121.223 -0.189 0.000 1.994 151 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 151 L C 2.318 179.106 176.870 -0.138 0.000 1.071 151 L CA 0.954 55.667 54.840 -0.212 0.000 0.745 151 L CB -0.873 40.972 42.059 -0.357 0.000 0.892 151 L HN 0.044 nan 8.230 nan 0.000 0.431 152 V N -0.668 119.170 119.914 -0.127 0.000 2.332 152 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 152 V C 2.421 178.477 176.094 -0.063 0.000 1.055 152 V CA 1.526 63.770 62.300 -0.092 0.000 1.038 152 V CB -0.257 31.516 31.823 -0.083 0.000 0.651 152 V HN 0.214 nan 8.190 nan 0.000 0.450 153 V N -0.619 119.266 119.914 -0.049 0.000 2.407 153 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 153 V C 2.319 178.397 176.094 -0.028 0.000 1.055 153 V CA 1.544 63.828 62.300 -0.027 0.000 1.049 153 V CB -0.458 31.361 31.823 -0.006 0.000 0.662 153 V HN 0.372 nan 8.190 nan 0.000 0.455 154 L N -0.875 120.325 121.223 -0.038 0.000 2.072 154 L HA -0.019 4.320 4.340 -0.001 0.000 0.205 154 L C 2.183 179.031 176.870 -0.037 0.000 1.079 154 L CA 1.617 56.437 54.840 -0.033 0.000 0.752 154 L CB -1.059 40.975 42.059 -0.041 0.000 0.906 154 L HN 0.237 nan 8.230 nan 0.000 0.436 155 L N -0.540 120.650 121.223 -0.055 0.000 2.349 155 L HA -0.223 4.116 4.340 -0.001 0.000 0.220 155 L C 2.322 179.168 176.870 -0.040 0.000 1.130 155 L CA 0.576 55.382 54.840 -0.057 0.000 0.791 155 L CB -0.411 41.599 42.059 -0.082 0.000 0.918 155 L HN 0.385 nan 8.230 nan 0.000 0.444 156 Q N 0.021 119.802 119.800 -0.033 0.000 2.436 156 Q HA 0.000 4.340 4.340 -0.001 0.000 0.209 156 Q C 1.499 177.490 176.000 -0.015 0.000 0.965 156 Q CA 0.782 56.572 55.803 -0.023 0.000 0.910 156 Q CB -0.253 28.473 28.738 -0.020 0.000 0.980 156 Q HN 0.439 nan 8.270 nan 0.000 0.491 157 A N 1.433 124.245 122.820 -0.013 0.000 2.665 157 A HA -0.274 4.045 4.320 -0.001 0.000 0.301 157 A C 0.820 178.401 177.584 -0.005 0.000 1.509 157 A CA 1.178 53.212 52.037 -0.005 0.000 0.789 157 A CB -2.313 16.687 19.000 -0.001 0.000 1.024 157 A HN 0.592 nan 8.150 nan 0.000 0.460 158 N N -1.280 117.416 118.700 -0.008 0.000 2.236 158 N HA 0.021 4.760 4.740 -0.001 0.000 0.196 158 N C 0.753 176.257 175.510 -0.011 0.000 1.114 158 N CA -0.012 53.033 53.050 -0.009 0.000 0.859 158 N CB 0.168 38.649 38.487 -0.011 0.000 0.982 158 N HN 0.741 nan 8.380 nan 0.000 0.493 159 R N 1.985 122.480 120.500 -0.008 0.000 2.474 159 R HA -0.133 4.206 4.340 -0.001 0.000 0.275 159 R C -0.720 175.570 176.300 -0.017 0.000 0.945 159 R CA 0.456 56.549 56.100 -0.010 0.000 1.115 159 R CB 0.234 30.532 30.300 -0.003 0.000 0.874 159 R HN 0.014 nan 8.270 nan 0.000 0.421 160 D N 4.312 124.694 120.400 -0.029 0.000 2.364 160 D HA 0.086 4.725 4.640 -0.001 0.000 0.236 160 D C -1.988 174.294 176.300 -0.030 0.000 1.221 160 D CA -0.404 53.572 54.000 -0.040 0.000 0.891 160 D CB 0.454 41.210 40.800 -0.073 0.000 1.190 160 D HN 0.406 nan 8.370 nan 0.000 0.449 161 P HA 0.238 nan 4.420 nan 0.000 0.278 161 P C -1.085 176.205 177.300 -0.016 0.000 1.266 161 P CA -0.532 62.558 63.100 -0.017 0.000 0.807 161 P CB 0.590 32.281 31.700 -0.015 0.000 1.094 162 D N 0.188 120.585 120.400 -0.005 0.000 2.441 162 D HA 0.306 4.945 4.640 -0.001 0.000 0.221 162 D C 0.094 176.395 176.300 0.001 0.000 1.156 162 D CA 0.242 54.243 54.000 0.001 0.000 0.896 162 D CB 0.009 40.813 40.800 0.006 0.000 1.028 162 D HN 0.225 nan 8.370 nan 0.000 0.509 163 T N -0.461 114.093 114.554 -0.000 0.000 2.870 163 T HA 0.721 5.070 4.350 -0.001 0.000 0.277 163 T C 0.325 175.030 174.700 0.009 0.000 1.000 163 T CA -1.054 61.046 62.100 0.001 0.000 0.982 163 T CB 0.969 69.833 68.868 -0.007 0.000 1.249 163 T HN 0.237 nan 8.240 nan 0.000 0.589 164 A N 0.848 123.673 122.820 0.009 0.000 2.511 164 A HA 0.470 4.790 4.320 -0.001 0.000 0.242 164 A C 0.502 178.100 177.584 0.024 0.000 1.069 164 A CA -0.483 51.562 52.037 0.013 0.000 0.763 164 A CB -0.555 18.451 19.000 0.010 0.000 1.001 164 A HN 0.654 nan 8.150 nan 0.000 0.498 165 I N 2.233 122.822 120.570 0.031 0.000 2.648 165 I HA 0.049 4.219 4.170 -0.001 0.000 0.284 165 I C 0.493 176.641 176.117 0.052 0.000 1.153 165 I CA -0.359 60.974 61.300 0.056 0.000 1.426 165 I CB 0.658 38.678 38.000 0.034 0.000 1.381 165 I HN 0.803 nan 8.210 nan 0.000 0.571 166 D N 4.151 124.601 120.400 0.083 0.000 2.443 166 D HA 0.202 4.841 4.640 -0.001 0.000 0.221 166 D C 0.885 177.225 176.300 0.067 0.000 1.097 166 D CA -0.349 53.688 54.000 0.062 0.000 0.865 166 D CB 0.705 41.537 40.800 0.053 0.000 1.034 166 D HN 0.459 nan 8.370 nan 0.000 0.511 167 D N 2.933 123.354 120.400 0.036 0.000 2.127 167 D HA -0.246 4.393 4.640 -0.001 0.000 0.190 167 D C 1.794 178.111 176.300 0.029 0.000 1.000 167 D CA 1.752 55.765 54.000 0.022 0.000 0.839 167 D CB -0.127 40.680 40.800 0.012 0.000 0.955 167 D HN 0.570 nan 8.370 nan 0.000 0.446 168 A N 0.661 123.499 122.820 0.030 0.000 1.917 168 A HA -0.278 4.041 4.320 -0.001 0.000 0.219 168 A C 2.164 179.776 177.584 0.048 0.000 1.182 168 A CA 2.151 54.207 52.037 0.032 0.000 0.633 168 A CB -0.688 18.328 19.000 0.026 0.000 0.819 168 A HN 0.144 nan 8.150 nan 0.000 0.448 169 Q N -0.444 119.397 119.800 0.069 0.000 2.167 169 Q HA -0.054 4.286 4.340 -0.001 0.000 0.202 169 Q C 1.922 178.028 176.000 0.178 0.000 0.970 169 Q CA 1.696 57.568 55.803 0.115 0.000 0.855 169 Q CB -0.497 28.312 28.738 0.119 0.000 0.911 169 Q HN 0.405 nan 8.270 nan 0.000 0.438 170 V N 0.143 120.118 119.914 0.102 0.000 2.379 170 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 170 V C 2.002 178.092 176.094 -0.006 0.000 1.044 170 V CA 1.893 64.165 62.300 -0.045 0.000 1.036 170 V CB -0.417 31.335 31.823 -0.118 0.000 0.664 170 V HN 0.379 nan 8.190 nan 0.000 0.453 171 E N -0.045 120.168 120.200 0.022 0.000 2.031 171 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 171 E C 2.302 178.935 176.600 0.055 0.000 0.994 171 E CA 1.329 57.750 56.400 0.035 0.000 0.800 171 E CB -0.192 29.527 29.700 0.031 0.000 0.752 171 E HN 0.424 nan 8.360 nan 0.000 0.447 172 L N 1.118 122.375 121.223 0.057 0.000 2.043 172 L HA -0.258 4.081 4.340 -0.001 0.000 0.212 172 L C 1.887 178.796 176.870 0.065 0.000 1.075 172 L CA 1.334 56.209 54.840 0.058 0.000 0.752 172 L CB -0.265 41.825 42.059 0.051 0.000 0.891 172 L HN 0.215 nan 8.230 nan 0.000 0.432 173 D N -0.476 119.971 120.400 0.077 0.000 2.123 173 D HA -0.114 4.526 4.640 -0.001 0.000 0.200 173 D C 2.145 178.487 176.300 0.070 0.000 0.976 173 D CA 1.329 55.373 54.000 0.072 0.000 0.831 173 D CB 0.092 40.967 40.800 0.126 0.000 0.974 173 D HN 0.360 nan 8.370 nan 0.000 0.469 174 A N 0.843 123.720 122.820 0.096 0.000 1.877 174 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 174 A C 2.168 179.911 177.584 0.265 0.000 1.186 174 A CA 1.870 54.025 52.037 0.197 0.000 0.620 174 A CB -0.632 18.466 19.000 0.163 0.000 0.822 174 A HN 0.139 nan 8.150 nan 0.000 0.443 175 Q N -0.048 119.863 119.800 0.185 0.000 2.124 175 Q HA -0.014 4.326 4.340 -0.001 0.000 0.202 175 Q C 1.976 178.091 176.000 0.192 0.000 0.977 175 Q CA 2.078 58.013 55.803 0.221 0.000 0.850 175 Q CB -0.619 28.205 28.738 0.143 0.000 0.901 175 Q HN 0.548 nan 8.270 nan 0.000 0.429 176 A N 0.166 123.049 122.820 0.105 0.000 1.902 176 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 176 A C 2.104 179.678 177.584 -0.017 0.000 1.181 176 A CA 1.485 53.540 52.037 0.030 0.000 0.623 176 A CB -0.770 18.224 19.000 -0.010 0.000 0.818 176 A HN 0.455 nan 8.150 nan 0.000 0.443 177 L N -1.969 119.237 121.223 -0.029 0.000 2.093 177 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 177 L C 2.493 179.471 176.870 0.180 0.000 1.085 177 L CA 1.085 55.795 54.840 -0.216 0.000 0.755 177 L CB -0.565 41.297 42.059 -0.328 0.000 0.904 177 L HN 0.422 nan 8.230 nan 0.000 0.435 178 F N 1.455 121.555 119.950 0.251 0.000 2.069 178 F HA -0.266 4.261 4.527 -0.001 0.000 0.298 178 F C 2.621 178.501 175.800 0.134 0.000 1.113 178 F CA 1.712 59.876 58.000 0.274 0.000 1.214 178 F CB -0.680 38.406 39.000 0.144 0.000 0.978 178 F HN 0.143 nan 8.300 nan 0.000 0.474 179 Q N -0.497 119.335 119.800 0.053 0.000 2.224 179 Q HA -0.083 4.257 4.340 -0.001 0.000 0.203 179 Q C 2.227 178.217 176.000 -0.017 0.000 0.970 179 Q CA 1.218 56.974 55.803 -0.078 0.000 0.865 179 Q CB -0.434 28.275 28.738 -0.048 0.000 0.922 179 Q HN 0.463 nan 8.270 nan 0.000 0.445 180 A N 0.378 123.203 122.820 0.008 0.000 2.119 180 A HA 0.095 4.415 4.320 -0.001 0.000 0.216 180 A C 1.731 179.416 177.584 0.167 0.000 1.152 180 A CA 1.253 53.305 52.037 0.025 0.000 0.708 180 A CB -0.126 18.806 19.000 -0.112 0.000 0.805 180 A HN 0.426 nan 8.150 nan 0.000 0.460 181 G N -1.285 107.652 108.800 0.229 0.000 2.472 181 G HA2 0.170 4.129 3.960 -0.001 0.000 0.199 181 G HA3 0.170 4.129 3.960 -0.001 0.000 0.199 181 G C 1.134 176.125 174.900 0.152 0.000 1.547 181 G CA 0.448 45.714 45.100 0.277 0.000 0.701 181 G HN 0.188 nan 8.290 nan 0.000 0.623 182 E N 0.930 121.246 120.200 0.194 0.000 2.051 182 E HA 0.000 4.349 4.350 -0.001 0.000 0.192 182 E C 2.378 178.990 176.600 0.020 0.000 0.991 182 E CA 0.610 57.090 56.400 0.134 0.000 0.799 182 E CB -0.353 29.552 29.700 0.342 0.000 0.748 182 E HN 0.334 nan 8.360 nan 0.000 0.449 183 L N 0.661 121.793 121.223 -0.151 0.000 2.675 183 L HA 0.043 4.382 4.340 -0.001 0.000 0.239 183 L C 1.018 177.849 176.870 -0.064 0.000 1.151 183 L CA 0.242 54.957 54.840 -0.209 0.000 0.905 183 L CB -0.148 41.638 42.059 -0.455 0.000 1.057 183 L HN -0.092 nan 8.230 nan 0.000 0.435 184 K N -0.314 120.094 120.400 0.014 0.000 2.316 184 K HA 0.131 4.450 4.320 -0.001 0.000 0.251 184 K C -1.233 175.461 176.600 0.156 0.000 0.934 184 K CA -0.799 55.532 56.287 0.073 0.000 0.802 184 K CB 1.442 33.973 32.500 0.053 0.000 1.171 184 K HN -0.080 nan 8.250 nan 0.000 0.426 185 W N 5.394 126.683 121.300 -0.018 0.000 2.497 185 W HA 0.407 5.066 4.660 -0.002 0.000 0.354 185 W C 0.180 176.693 176.519 -0.011 0.000 1.111 185 W CA 0.997 58.334 57.345 -0.013 0.000 1.510 185 W CB -0.534 28.918 29.460 -0.012 0.000 1.466 185 W HN 0.893 nan 8.180 nan 0.000 0.409 186 G N 3.116 111.846 108.800 -0.117 0.000 2.466 186 G HA2 0.070 4.029 3.960 -0.001 0.000 0.316 186 G HA3 0.070 4.029 3.960 -0.001 0.000 0.316 186 G C -0.828 174.015 174.900 -0.096 0.000 1.270 186 G CA -0.528 44.430 45.100 -0.237 0.000 0.982 186 G HN 0.577 nan 8.290 nan 0.000 0.506 187 T N -0.088 114.400 114.554 -0.110 0.000 2.900 187 T HA 0.583 4.932 4.350 -0.001 0.000 0.295 187 T C -1.308 173.360 174.700 -0.054 0.000 1.044 187 T CA -0.336 61.733 62.100 -0.051 0.000 0.995 187 T CB 2.162 70.967 68.868 -0.106 0.000 1.072 187 T HN 0.696 nan 8.240 nan 0.000 0.473 188 D N 1.219 121.639 120.400 0.033 0.000 2.505 188 D HA 0.285 4.924 4.640 -0.001 0.000 0.242 188 D C 0.756 177.092 176.300 0.060 0.000 1.136 188 D CA -0.482 53.526 54.000 0.013 0.000 0.954 188 D CB 0.731 41.548 40.800 0.029 0.000 1.002 188 D HN 0.449 nan 8.370 nan 0.000 0.512 189 E N 1.175 121.288 120.200 -0.144 0.000 2.153 189 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 189 E C 1.517 178.104 176.600 -0.022 0.000 0.988 189 E CA 0.827 57.107 56.400 -0.199 0.000 0.811 189 E CB 0.161 29.365 29.700 -0.827 0.000 0.746 189 E HN 0.581 nan 8.360 nan 0.000 0.466 190 E N 0.770 120.973 120.200 0.005 0.000 2.070 190 E HA -0.263 4.086 4.350 -0.001 0.000 0.197 190 E C 1.522 178.178 176.600 0.093 0.000 1.004 190 E CA 1.258 57.742 56.400 0.139 0.000 0.805 190 E CB 0.185 29.973 29.700 0.146 0.000 0.744 190 E HN -0.021 nan 8.360 nan 0.000 0.451 191 K N -0.252 120.176 120.400 0.048 0.000 2.148 191 K HA -0.108 4.211 4.320 -0.001 0.000 0.204 191 K C 1.967 178.535 176.600 -0.053 0.000 1.050 191 K CA 0.860 57.132 56.287 -0.026 0.000 0.942 191 K CB -0.393 32.047 32.500 -0.099 0.000 0.724 191 K HN 0.197 nan 8.250 nan 0.000 0.446 192 F N 0.973 120.912 119.950 -0.018 0.000 2.084 192 F HA -0.195 4.331 4.527 -0.002 0.000 0.296 192 F C 2.596 178.397 175.800 0.002 0.000 1.111 192 F CA 0.871 58.858 58.000 -0.021 0.000 1.224 192 F CB -0.720 38.246 39.000 -0.057 0.000 0.991 192 F HN -0.234 nan 8.300 nan 0.000 0.471 193 I N -0.816 119.879 120.570 0.207 0.000 2.208 193 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 193 I C 2.362 178.534 176.117 0.090 0.000 1.097 193 I CA 1.978 63.362 61.300 0.140 0.000 1.363 193 I CB -1.583 36.510 38.000 0.155 0.000 1.051 193 I HN 0.300 nan 8.210 nan 0.000 0.413 194 T N 0.146 114.742 114.554 0.070 0.000 2.737 194 T HA -0.120 4.229 4.350 -0.001 0.000 0.265 194 T C 2.130 176.844 174.700 0.024 0.000 1.038 194 T CA 1.817 63.939 62.100 0.037 0.000 1.144 194 T CB -0.333 68.549 68.868 0.023 0.000 0.866 194 T HN 0.385 nan 8.240 nan 0.000 0.434 195 I N 0.878 121.458 120.570 0.017 0.000 2.233 195 I HA 0.002 4.171 4.170 -0.001 0.000 0.243 195 I C 2.385 178.531 176.117 0.048 0.000 1.093 195 I CA 0.585 61.894 61.300 0.015 0.000 1.380 195 I CB -1.164 36.823 38.000 -0.021 0.000 1.067 195 I HN 0.262 nan 8.210 nan 0.000 0.413 196 L N 1.124 122.397 121.223 0.083 0.000 2.056 196 L HA 0.029 4.368 4.340 -0.001 0.000 0.207 196 L C 2.594 179.511 176.870 0.077 0.000 1.078 196 L CA 2.213 57.124 54.840 0.117 0.000 0.749 196 L CB -1.814 40.345 42.059 0.167 0.000 0.901 196 L HN 0.376 nan 8.230 nan 0.000 0.433 197 G N -2.612 106.223 108.800 0.059 0.000 2.712 197 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.212 197 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.212 197 G C 1.407 176.317 174.900 0.017 0.000 1.142 197 G CA 1.070 46.190 45.100 0.035 0.000 0.789 197 G HN 0.462 nan 8.290 nan 0.000 0.535 198 T N -3.263 111.297 114.554 0.011 0.000 2.969 198 T HA 0.314 4.663 4.350 -0.001 0.000 0.258 198 T C 0.983 175.667 174.700 -0.026 0.000 0.962 198 T CA -0.494 61.601 62.100 -0.009 0.000 0.903 198 T CB 0.557 69.416 68.868 -0.014 0.000 1.177 198 T HN -0.070 nan 8.240 nan 0.000 0.511 199 R N 3.196 123.683 120.500 -0.022 0.000 2.641 199 R HA 0.447 4.787 4.340 -0.001 0.000 0.269 199 R C 0.866 177.148 176.300 -0.029 0.000 1.074 199 R CA 0.078 56.146 56.100 -0.054 0.000 1.133 199 R CB 0.760 31.071 30.300 0.018 0.000 1.029 199 R HN 0.602 nan 8.270 nan 0.000 0.488 200 S N -0.132 115.537 115.700 -0.052 0.000 2.584 200 S HA 0.030 4.499 4.470 -0.001 0.000 0.270 200 S C 1.513 176.121 174.600 0.013 0.000 1.346 200 S CA -0.727 57.465 58.200 -0.013 0.000 1.018 200 S CB 0.848 64.037 63.200 -0.018 0.000 0.899 200 S HN 0.282 nan 8.310 nan 0.000 0.542 201 V N 2.839 122.752 119.914 -0.002 0.000 2.261 201 V HA -0.183 3.936 4.120 -0.001 0.000 0.246 201 V C 2.964 179.034 176.094 -0.040 0.000 1.047 201 V CA 2.456 64.743 62.300 -0.021 0.000 1.015 201 V CB -1.607 30.215 31.823 -0.001 0.000 0.642 201 V HN 1.072 nan 8.190 nan 0.000 0.446 202 S N -0.271 115.423 115.700 -0.010 0.000 2.400 202 S HA -0.332 4.138 4.470 -0.001 0.000 0.232 202 S C 1.891 176.471 174.600 -0.034 0.000 1.025 202 S CA 2.017 60.206 58.200 -0.018 0.000 0.993 202 S CB -0.757 62.446 63.200 0.004 0.000 0.808 202 S HN 0.826 nan 8.310 nan 0.000 0.478 203 H N 1.620 120.629 119.070 -0.103 0.000 2.299 203 H HA 0.177 4.733 4.556 -0.001 0.000 0.302 203 H C 1.921 177.128 175.328 -0.202 0.000 1.078 203 H CA 1.615 57.593 56.048 -0.117 0.000 1.323 203 H CB -0.436 29.271 29.762 -0.091 0.000 1.381 203 H HN 0.290 nan 8.280 nan 0.000 0.498 204 L N -0.005 121.089 121.223 -0.215 0.000 2.265 204 L HA -0.129 4.210 4.340 -0.001 0.000 0.215 204 L C 2.559 178.849 176.870 -0.967 0.000 1.117 204 L CA 1.056 55.564 54.840 -0.554 0.000 0.782 204 L CB -0.235 41.544 42.059 -0.468 0.000 0.914 204 L HN 0.311 nan 8.230 nan 0.000 0.441 205 R N -0.824 119.340 120.500 -0.561 0.000 2.090 205 R HA -0.052 4.287 4.340 -0.001 0.000 0.228 205 R C 2.333 178.492 176.300 -0.235 0.000 1.110 205 R CA 0.752 56.628 56.100 -0.374 0.000 0.973 205 R CB -0.031 30.188 30.300 -0.134 0.000 0.869 205 R HN 0.192 nan 8.270 nan 0.000 0.440 206 R N -0.009 120.341 120.500 -0.251 0.000 2.148 206 R HA -0.000 4.339 4.340 -0.001 0.000 0.223 206 R C 2.026 178.219 176.300 -0.178 0.000 1.088 206 R CA 0.776 56.772 56.100 -0.174 0.000 0.985 206 R CB -0.180 30.011 30.300 -0.182 0.000 0.880 206 R HN 0.131 nan 8.270 nan 0.000 0.451 207 V N 0.666 120.392 119.914 -0.312 0.000 2.548 207 V HA -0.166 3.953 4.120 -0.001 0.000 0.249 207 V C 1.917 178.064 176.094 0.088 0.000 1.055 207 V CA 1.264 63.450 62.300 -0.189 0.000 1.065 207 V CB -0.505 31.134 31.823 -0.307 0.000 0.681 207 V HN 0.055 nan 8.190 nan 0.000 0.462 208 F N 0.603 120.539 119.950 -0.024 0.000 2.186 208 F HA -0.070 4.456 4.527 -0.001 0.000 0.299 208 F C 2.206 178.053 175.800 0.078 0.000 1.090 208 F CA 0.940 58.954 58.000 0.023 0.000 1.307 208 F CB -0.955 38.047 39.000 0.003 0.000 1.019 208 F HN 0.263 nan 8.300 nan 0.000 0.489 209 D N -0.042 120.493 120.400 0.225 0.000 2.091 209 D HA -0.122 4.517 4.640 -0.001 0.000 0.199 209 D C 2.215 178.570 176.300 0.091 0.000 0.980 209 D CA 1.113 55.189 54.000 0.126 0.000 0.831 209 D CB -0.316 40.523 40.800 0.065 0.000 0.987 209 D HN 0.027 nan 8.370 nan 0.000 0.460 210 K N -0.045 120.397 120.400 0.069 0.000 2.103 210 K HA -0.190 4.129 4.320 -0.001 0.000 0.207 210 K C 2.109 178.739 176.600 0.050 0.000 1.048 210 K CA 0.957 57.266 56.287 0.037 0.000 0.930 210 K CB -0.598 31.913 32.500 0.018 0.000 0.716 210 K HN 0.200 nan 8.250 nan 0.000 0.444 211 Y N 0.127 120.426 120.300 -0.002 0.000 2.352 211 Y HA -0.154 4.395 4.550 -0.001 0.000 0.292 211 Y C 1.995 177.856 175.900 -0.064 0.000 1.136 211 Y CA 1.867 59.951 58.100 -0.027 0.000 1.227 211 Y CB -0.139 38.351 38.460 0.049 0.000 0.991 211 Y HN 0.230 nan 8.280 nan 0.000 0.545 212 M N -0.458 119.171 119.600 0.049 0.000 2.123 212 M HA -0.103 4.377 4.480 -0.001 0.000 0.263 212 M C 1.952 178.160 176.300 -0.154 0.000 1.069 212 M CA 2.442 57.722 55.300 -0.033 0.000 1.133 212 M CB -0.927 31.709 32.600 0.061 0.000 1.356 212 M HN 0.032 nan 8.290 nan 0.000 0.415 213 T N 0.531 115.021 114.554 -0.106 0.000 2.720 213 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 213 T C 1.918 176.510 174.700 -0.179 0.000 1.037 213 T CA 2.133 64.165 62.100 -0.115 0.000 1.144 213 T CB -0.557 68.271 68.868 -0.067 0.000 0.864 213 T HN 0.332 nan 8.240 nan 0.000 0.444 214 I N 1.206 121.626 120.570 -0.250 0.000 2.353 214 I HA -0.058 4.111 4.170 -0.001 0.000 0.248 214 I C 2.680 178.469 176.117 -0.547 0.000 1.119 214 I CA 1.517 62.620 61.300 -0.329 0.000 1.417 214 I CB -0.763 37.039 38.000 -0.329 0.000 1.078 214 I HN 0.607 nan 8.210 nan 0.000 0.421 215 S N -1.355 113.895 115.700 -0.752 0.000 2.526 215 S HA 0.362 4.831 4.470 -0.001 0.000 0.220 215 S C 1.773 176.114 174.600 -0.432 0.000 1.017 215 S CA 0.667 58.401 58.200 -0.777 0.000 0.930 215 S CB 0.791 63.298 63.200 -1.155 0.000 0.856 215 S HN 1.146 nan 8.310 nan 0.000 0.497 216 G N 0.533 109.101 108.800 -0.386 0.000 2.179 216 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.260 216 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.260 216 G C -0.117 174.517 174.900 -0.442 0.000 0.977 216 G CA 0.458 45.318 45.100 -0.400 0.000 0.641 216 G HN 0.509 nan 8.290 nan 0.000 0.533 217 F N 0.076 119.934 119.950 -0.154 0.000 2.541 217 F HA 0.749 5.276 4.527 -0.001 0.000 0.331 217 F C 0.509 176.343 175.800 0.056 0.000 1.057 217 F CA -1.012 56.972 58.000 -0.027 0.000 0.975 217 F CB 1.261 40.288 39.000 0.045 0.000 1.246 217 F HN -0.130 nan 8.300 nan 0.000 0.484 218 Q N 0.780 120.772 119.800 0.320 0.000 2.235 218 Q HA 0.231 4.571 4.340 -0.001 0.000 0.256 218 Q C 1.322 177.446 176.000 0.207 0.000 0.951 218 Q CA -0.259 55.664 55.803 0.201 0.000 0.890 218 Q CB 2.078 30.866 28.738 0.082 0.000 1.279 218 Q HN 0.764 nan 8.270 nan 0.000 0.444 219 I N 2.614 123.219 120.570 0.057 0.000 2.248 219 I HA -0.301 3.868 4.170 -0.001 0.000 0.248 219 I C 1.445 177.474 176.117 -0.146 0.000 1.107 219 I CA 1.878 63.078 61.300 -0.167 0.000 1.373 219 I CB -0.245 37.470 38.000 -0.473 0.000 1.055 219 I HN 0.740 nan 8.210 nan 0.000 0.418 220 E N 0.434 120.542 120.200 -0.154 0.000 2.085 220 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 220 E C 2.096 178.650 176.600 -0.076 0.000 0.994 220 E CA 2.066 58.389 56.400 -0.127 0.000 0.801 220 E CB -0.311 29.328 29.700 -0.102 0.000 0.743 220 E HN 0.795 nan 8.360 nan 0.000 0.453 221 E N -0.191 120.001 120.200 -0.012 0.000 2.107 221 E HA -0.112 4.237 4.350 -0.001 0.000 0.191 221 E C 2.035 178.577 176.600 -0.097 0.000 0.982 221 E CA 1.385 57.783 56.400 -0.002 0.000 0.809 221 E CB -0.204 29.574 29.700 0.130 0.000 0.756 221 E HN 0.154 nan 8.360 nan 0.000 0.459 222 T N 1.448 115.937 114.554 -0.108 0.000 2.708 222 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 222 T C 2.245 176.837 174.700 -0.180 0.000 1.037 222 T CA 1.246 63.247 62.100 -0.165 0.000 1.146 222 T CB -0.365 68.519 68.868 0.026 0.000 0.865 222 T HN 0.032 nan 8.240 nan 0.000 0.435 223 I N 1.728 122.179 120.570 -0.199 0.000 2.151 223 I HA -0.198 3.971 4.170 -0.001 0.000 0.243 223 I C 2.520 178.504 176.117 -0.222 0.000 1.080 223 I CA 1.654 62.780 61.300 -0.290 0.000 1.339 223 I CB -1.072 36.776 38.000 -0.253 0.000 1.039 223 I HN 0.478 nan 8.210 nan 0.000 0.409 224 D N -0.137 120.169 120.400 -0.156 0.000 2.117 224 D HA -0.186 4.453 4.640 -0.001 0.000 0.198 224 D C 2.370 178.599 176.300 -0.118 0.000 0.982 224 D CA 1.471 55.399 54.000 -0.121 0.000 0.828 224 D CB -0.229 40.523 40.800 -0.081 0.000 0.967 224 D HN 0.360 nan 8.370 nan 0.000 0.464 225 R N -0.161 120.260 120.500 -0.130 0.000 2.092 225 R HA -0.006 4.334 4.340 -0.001 0.000 0.231 225 R C 2.187 178.414 176.300 -0.121 0.000 1.119 225 R CA 1.104 57.132 56.100 -0.119 0.000 0.970 225 R CB -0.002 30.201 30.300 -0.161 0.000 0.864 225 R HN 0.200 nan 8.270 nan 0.000 0.440 226 E N 0.036 120.140 120.200 -0.161 0.000 2.086 226 E HA -0.039 4.310 4.350 -0.001 0.000 0.190 226 E C 1.054 177.537 176.600 -0.195 0.000 0.975 226 E CA 1.279 57.576 56.400 -0.173 0.000 0.813 226 E CB -0.026 29.538 29.700 -0.227 0.000 0.768 226 E HN 0.366 nan 8.360 nan 0.000 0.457 227 T N -1.233 113.186 114.554 -0.225 0.000 2.922 227 T HA 0.601 4.951 4.350 -0.001 0.000 0.281 227 T C 0.213 174.824 174.700 -0.147 0.000 1.005 227 T CA -0.605 61.373 62.100 -0.204 0.000 0.982 227 T CB 2.056 70.772 68.868 -0.253 0.000 1.158 227 T HN 0.078 nan 8.240 nan 0.000 0.566 228 S N -1.575 114.048 115.700 -0.127 0.000 2.588 228 S HA 0.769 5.238 4.470 -0.001 0.000 0.269 228 S C 0.438 174.976 174.600 -0.103 0.000 1.157 228 S CA -0.022 58.115 58.200 -0.104 0.000 0.824 228 S CB 0.927 64.076 63.200 -0.086 0.000 1.126 228 S HN 2.477 nan 8.310 nan 0.000 0.464 229 G N 2.421 111.159 108.800 -0.104 0.000 2.539 229 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.256 229 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.256 229 G C 0.420 175.215 174.900 -0.175 0.000 1.233 229 G CA 0.445 45.469 45.100 -0.127 0.000 0.936 229 G HN 0.844 nan 8.290 nan 0.000 0.571 230 N N -0.287 118.249 118.700 -0.274 0.000 2.188 230 N HA -0.051 4.688 4.740 -0.001 0.000 0.184 230 N C 2.342 177.678 175.510 -0.290 0.000 1.018 230 N CA 1.581 54.336 53.050 -0.492 0.000 0.858 230 N CB -0.349 37.474 38.487 -1.106 0.000 0.989 230 N HN 0.549 nan 8.380 nan 0.000 0.426 231 L N 1.857 123.014 121.223 -0.110 0.000 2.083 231 L HA -0.077 4.262 4.340 -0.001 0.000 0.209 231 L C 2.177 179.027 176.870 -0.034 0.000 1.083 231 L CA 1.666 56.535 54.840 0.048 0.000 0.752 231 L CB -0.509 41.579 42.059 0.048 0.000 0.899 231 L HN 0.169 nan 8.230 nan 0.000 0.433 232 E N -0.585 119.559 120.200 -0.093 0.000 2.031 232 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 232 E C 1.824 178.372 176.600 -0.087 0.000 0.994 232 E CA 1.401 57.733 56.400 -0.114 0.000 0.800 232 E CB -0.063 29.565 29.700 -0.120 0.000 0.752 232 E HN 0.572 nan 8.360 nan 0.000 0.447 233 N N 1.099 119.752 118.700 -0.079 0.000 2.104 233 N HA -0.175 4.564 4.740 -0.001 0.000 0.190 233 N C 2.023 177.528 175.510 -0.008 0.000 1.024 233 N CA 0.700 53.722 53.050 -0.048 0.000 0.853 233 N CB -0.436 38.017 38.487 -0.057 0.000 1.008 233 N HN 0.256 nan 8.380 nan 0.000 0.424 234 L N 0.803 122.049 121.223 0.038 0.000 1.994 234 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 234 L C 2.094 178.965 176.870 0.003 0.000 1.071 234 L CA 1.130 56.026 54.840 0.094 0.000 0.745 234 L CB -0.303 41.910 42.059 0.257 0.000 0.892 234 L HN 0.127 nan 8.230 nan 0.000 0.431 235 L N -0.545 120.667 121.223 -0.017 0.000 2.131 235 L HA -0.271 4.068 4.340 -0.001 0.000 0.210 235 L C 2.502 179.316 176.870 -0.093 0.000 1.092 235 L CA 1.056 55.864 54.840 -0.053 0.000 0.759 235 L CB -0.347 41.654 42.059 -0.096 0.000 0.903 235 L HN 0.334 nan 8.230 nan 0.000 0.435 236 L N -0.822 120.340 121.223 -0.102 0.000 2.056 236 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 236 L C 2.863 179.637 176.870 -0.160 0.000 1.078 236 L CA 1.056 55.828 54.840 -0.113 0.000 0.749 236 L CB -0.706 41.307 42.059 -0.077 0.000 0.901 236 L HN 0.232 nan 8.230 nan 0.000 0.433 237 A N -0.187 122.518 122.820 -0.192 0.000 1.877 237 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 237 A C 2.324 179.619 177.584 -0.483 0.000 1.186 237 A CA 1.868 53.614 52.037 -0.485 0.000 0.620 237 A CB -0.848 17.980 19.000 -0.286 0.000 0.822 237 A HN 0.184 nan 8.150 nan 0.000 0.443 238 V N -0.216 119.567 119.914 -0.218 0.000 2.295 238 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 238 V C 2.578 178.642 176.094 -0.051 0.000 1.049 238 V CA 1.995 64.229 62.300 -0.111 0.000 1.024 238 V CB -0.881 30.929 31.823 -0.021 0.000 0.648 238 V HN 0.378 nan 8.190 nan 0.000 0.447 239 V N -0.290 119.587 119.914 -0.062 0.000 2.343 239 V HA -0.292 3.827 4.120 -0.001 0.000 0.247 239 V C 2.412 178.488 176.094 -0.030 0.000 1.051 239 V CA 2.121 64.392 62.300 -0.049 0.000 1.036 239 V CB -0.782 30.867 31.823 -0.290 0.000 0.654 239 V HN 0.503 nan 8.190 nan 0.000 0.451 240 K N 0.406 120.740 120.400 -0.111 0.000 2.026 240 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 240 K C 2.427 179.037 176.600 0.017 0.000 1.048 240 K CA 1.841 58.105 56.287 -0.038 0.000 0.929 240 K CB -0.373 32.113 32.500 -0.024 0.000 0.713 240 K HN 0.419 nan 8.250 nan 0.000 0.439 241 S N 0.597 116.234 115.700 -0.105 0.000 2.368 241 S HA -0.135 4.334 4.470 -0.001 0.000 0.225 241 S C 2.161 176.805 174.600 0.073 0.000 1.030 241 S CA 1.299 59.507 58.200 0.014 0.000 0.999 241 S CB -0.382 62.787 63.200 -0.052 0.000 0.844 241 S HN 0.104 nan 8.310 nan 0.000 0.459 242 I N 1.801 122.424 120.570 0.089 0.000 2.264 242 I HA -0.164 4.006 4.170 -0.001 0.000 0.248 242 I C 2.603 178.804 176.117 0.139 0.000 1.111 242 I CA 1.228 62.603 61.300 0.125 0.000 1.382 242 I CB -1.278 36.845 38.000 0.206 0.000 1.060 242 I HN 0.412 nan 8.210 nan 0.000 0.418 243 R N 0.059 120.668 120.500 0.181 0.000 2.066 243 R HA 0.017 4.356 4.340 -0.001 0.000 0.232 243 R C 1.028 177.394 176.300 0.109 0.000 1.131 243 R CA 1.516 57.711 56.100 0.157 0.000 0.955 243 R CB -0.122 30.268 30.300 0.149 0.000 0.851 243 R HN 0.528 nan 8.270 nan 0.000 0.432 244 S N -0.895 114.875 115.700 0.116 0.000 2.482 244 S HA 0.122 4.591 4.470 -0.001 0.000 0.295 244 S C 0.616 175.310 174.600 0.156 0.000 1.038 244 S CA -0.661 57.606 58.200 0.112 0.000 0.968 244 S CB 0.663 63.917 63.200 0.090 0.000 1.182 244 S HN -0.003 nan 8.310 nan 0.000 0.441 245 I N 4.497 125.158 120.570 0.152 0.000 2.179 245 I HA 0.031 4.200 4.170 -0.001 0.000 0.242 245 I C -0.587 175.642 176.117 0.188 0.000 1.088 245 I CA 1.372 62.795 61.300 0.204 0.000 1.357 245 I CB -2.206 35.890 38.000 0.160 0.000 1.051 245 I HN 0.615 nan 8.210 nan 0.000 0.409 246 P HA -0.218 nan 4.420 nan 0.000 0.215 246 P C 1.809 179.180 177.300 0.119 0.000 1.157 246 P CA 2.269 65.431 63.100 0.103 0.000 0.874 246 P CB -0.208 31.534 31.700 0.070 0.000 0.790 247 A N -1.421 121.476 122.820 0.127 0.000 1.898 247 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 247 A C 2.335 180.031 177.584 0.187 0.000 1.181 247 A CA 1.575 53.692 52.037 0.133 0.000 0.620 247 A CB -1.931 17.128 19.000 0.097 0.000 0.819 247 A HN 0.189 nan 8.150 nan 0.000 0.442 248 Y N 0.513 120.879 120.300 0.109 0.000 2.242 248 Y HA -0.090 4.459 4.550 -0.002 0.000 0.291 248 Y C 1.799 177.791 175.900 0.154 0.000 1.137 248 Y CA 1.614 59.788 58.100 0.123 0.000 1.181 248 Y CB -0.334 38.184 38.460 0.096 0.000 0.989 248 Y HN 0.196 nan 8.280 nan 0.000 0.527 249 L N -0.310 120.821 121.223 -0.153 0.000 2.109 249 L HA -0.069 4.270 4.340 -0.001 0.000 0.207 249 L C 2.726 179.586 176.870 -0.016 0.000 1.086 249 L CA 0.933 55.652 54.840 -0.201 0.000 0.760 249 L CB -0.874 41.167 42.059 -0.030 0.000 0.910 249 L HN 0.292 nan 8.230 nan 0.000 0.437 250 A N -0.194 122.701 122.820 0.125 0.000 2.070 250 A HA -0.237 4.082 4.320 -0.001 0.000 0.220 250 A C 2.228 180.053 177.584 0.403 0.000 1.159 250 A CA 1.801 54.039 52.037 0.335 0.000 0.656 250 A CB -0.357 18.871 19.000 0.381 0.000 0.800 250 A HN 0.515 nan 8.150 nan 0.000 0.453 251 E N -0.621 119.729 120.200 0.251 0.000 2.140 251 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 251 E C 1.993 178.751 176.600 0.263 0.000 0.973 251 E CA 1.300 57.877 56.400 0.296 0.000 0.829 251 E CB -0.162 29.748 29.700 0.350 0.000 0.781 251 E HN 0.575 nan 8.360 nan 0.000 0.466 252 T N -0.585 114.013 114.554 0.073 0.000 2.995 252 T HA -0.029 4.320 4.350 -0.001 0.000 0.269 252 T C 1.895 176.659 174.700 0.107 0.000 1.091 252 T CA 0.506 62.654 62.100 0.080 0.000 1.128 252 T CB -0.137 68.632 68.868 -0.165 0.000 0.891 252 T HN 0.160 nan 8.240 nan 0.000 0.492 253 L N -0.797 120.485 121.223 0.098 0.000 2.023 253 L HA 0.070 4.409 4.340 -0.001 0.000 0.205 253 L C 2.452 179.384 176.870 0.103 0.000 1.073 253 L CA 1.731 56.617 54.840 0.077 0.000 0.745 253 L CB -0.584 41.499 42.059 0.041 0.000 0.900 253 L HN 0.311 nan 8.230 nan 0.000 0.435 254 Y N -0.198 120.116 120.300 0.022 0.000 2.114 254 Y HA -0.371 4.179 4.550 -0.001 0.000 0.282 254 Y C 2.222 177.919 175.900 -0.339 0.000 1.165 254 Y CA 1.940 59.875 58.100 -0.275 0.000 1.148 254 Y CB -0.493 37.215 38.460 -1.253 0.000 0.972 254 Y HN 0.125 nan 8.280 nan 0.000 0.504 255 Y N -0.313 120.023 120.300 0.060 0.000 2.639 255 Y HA -0.012 4.537 4.550 -0.002 0.000 0.297 255 Y C 2.309 178.176 175.900 -0.055 0.000 1.151 255 Y CA 0.565 58.665 58.100 0.000 0.000 1.335 255 Y CB -0.723 37.788 38.460 0.085 0.000 0.994 255 Y HN 0.298 nan 8.280 nan 0.000 0.548 256 A N -0.884 121.966 122.820 0.050 0.000 1.935 256 A HA -0.042 4.277 4.320 -0.001 0.000 0.214 256 A C 2.057 179.620 177.584 -0.036 0.000 1.178 256 A CA 1.183 53.235 52.037 0.024 0.000 0.640 256 A CB -0.263 18.752 19.000 0.025 0.000 0.825 256 A HN 0.393 nan 8.150 nan 0.000 0.447 257 M N -0.736 118.793 119.600 -0.119 0.000 2.557 257 M HA 0.040 4.519 4.480 -0.001 0.000 0.262 257 M C 2.037 178.200 176.300 -0.229 0.000 1.168 257 M CA 1.349 56.557 55.300 -0.153 0.000 1.194 257 M CB -0.137 32.363 32.600 -0.166 0.000 1.311 257 M HN 0.439 nan 8.290 nan 0.000 0.489 258 K N 1.135 121.262 120.400 -0.454 0.000 2.148 258 K HA -0.142 4.177 4.320 -0.001 0.000 0.213 258 K C 0.875 177.348 176.600 -0.211 0.000 1.050 258 K CA 1.712 57.686 56.287 -0.523 0.000 0.932 258 K CB -1.071 30.930 32.500 -0.832 0.000 0.717 258 K HN 0.321 nan 8.250 nan 0.000 0.462 259 G N -0.704 108.028 108.800 -0.114 0.000 2.544 259 G HA2 0.341 4.301 3.960 -0.001 0.000 0.242 259 G HA3 0.341 4.301 3.960 -0.001 0.000 0.242 259 G C 0.969 175.845 174.900 -0.041 0.000 1.247 259 G CA -0.158 44.919 45.100 -0.039 0.000 0.840 259 G HN 0.466 nan 8.290 nan 0.000 0.578 260 A N 2.023 124.832 122.820 -0.020 0.000 1.870 260 A HA -0.034 4.285 4.320 -0.001 0.000 0.219 260 A C 2.245 179.822 177.584 -0.013 0.000 1.286 260 A CA 2.534 54.562 52.037 -0.014 0.000 0.682 260 A CB -1.372 17.626 19.000 -0.003 0.000 0.844 260 A HN 1.377 nan 8.150 nan 0.000 0.460 261 G N -2.366 106.433 108.800 -0.002 0.000 2.522 261 G HA2 0.422 4.381 3.960 -0.001 0.000 0.223 261 G HA3 0.422 4.381 3.960 -0.001 0.000 0.223 261 G C -0.069 174.834 174.900 0.005 0.000 1.565 261 G CA 0.993 46.097 45.100 0.007 0.000 1.053 261 G HN 0.947 nan 8.290 nan 0.000 0.547 262 T N -0.783 113.785 114.554 0.023 0.000 3.047 262 T HA 0.325 4.674 4.350 -0.001 0.000 0.340 262 T C -1.841 172.891 174.700 0.054 0.000 1.421 262 T CA -0.600 61.519 62.100 0.031 0.000 1.090 262 T CB 2.094 70.991 68.868 0.048 0.000 1.292 262 T HN 0.364 nan 8.240 nan 0.000 0.480 263 D N 1.441 121.874 120.400 0.056 0.000 2.500 263 D HA 0.257 4.897 4.640 -0.001 0.000 0.219 263 D C 0.697 177.065 176.300 0.113 0.000 1.137 263 D CA -0.413 53.634 54.000 0.078 0.000 0.946 263 D CB 0.393 41.230 40.800 0.061 0.000 1.022 263 D HN 0.368 nan 8.370 nan 0.000 0.518 264 D N 0.982 121.468 120.400 0.144 0.000 2.144 264 D HA -0.197 4.442 4.640 -0.001 0.000 0.199 264 D C 1.490 177.928 176.300 0.230 0.000 0.984 264 D CA 0.892 55.018 54.000 0.209 0.000 0.834 264 D CB -0.019 40.882 40.800 0.169 0.000 0.955 264 D HN 0.690 nan 8.370 nan 0.000 0.465 265 H N 0.333 119.448 119.070 0.074 0.000 2.319 265 H HA -0.109 4.446 4.556 -0.001 0.000 0.299 265 H C 1.733 177.111 175.328 0.083 0.000 1.092 265 H CA 1.645 57.736 56.048 0.072 0.000 1.302 265 H CB 0.422 30.211 29.762 0.045 0.000 1.373 265 H HN -0.025 nan 8.280 nan 0.000 0.497 266 T N 1.312 115.923 114.554 0.095 0.000 2.812 266 T HA -0.121 4.228 4.350 -0.001 0.000 0.264 266 T C 1.978 176.713 174.700 0.058 0.000 1.042 266 T CA 0.893 62.996 62.100 0.005 0.000 1.140 266 T CB -0.284 68.582 68.868 -0.004 0.000 0.870 266 T HN 0.141 nan 8.240 nan 0.000 0.445 267 L N 1.530 122.803 121.223 0.083 0.000 2.012 267 L HA -0.061 4.278 4.340 -0.001 0.000 0.210 267 L C 2.479 179.401 176.870 0.087 0.000 1.073 267 L CA 1.523 56.398 54.840 0.059 0.000 0.748 267 L CB -0.981 41.115 42.059 0.061 0.000 0.891 267 L HN 0.138 nan 8.230 nan 0.000 0.431 268 I N -0.365 120.306 120.570 0.168 0.000 2.133 268 I HA -0.228 3.942 4.170 -0.001 0.000 0.238 268 I C 2.859 179.091 176.117 0.191 0.000 1.074 268 I CA 1.614 63.027 61.300 0.189 0.000 1.342 268 I CB -1.312 36.835 38.000 0.245 0.000 1.053 268 I HN 0.502 nan 8.210 nan 0.000 0.404 269 R N 0.707 121.361 120.500 0.257 0.000 2.113 269 R HA -0.206 4.133 4.340 -0.001 0.000 0.244 269 R C 2.174 178.611 176.300 0.230 0.000 1.142 269 R CA 2.343 58.631 56.100 0.312 0.000 0.953 269 R CB -0.491 29.903 30.300 0.157 0.000 0.860 269 R HN 0.445 nan 8.270 nan 0.000 0.438 270 V N 0.223 120.208 119.914 0.118 0.000 2.379 270 V HA -0.199 3.920 4.120 -0.001 0.000 0.245 270 V C 2.557 178.687 176.094 0.060 0.000 1.044 270 V CA 1.556 63.902 62.300 0.077 0.000 1.036 270 V CB -0.270 31.569 31.823 0.026 0.000 0.664 270 V HN 0.262 nan 8.190 nan 0.000 0.453 271 I N -0.716 119.876 120.570 0.036 0.000 2.202 271 I HA -0.134 4.035 4.170 -0.001 0.000 0.242 271 I C 2.439 178.557 176.117 0.003 0.000 1.091 271 I CA 1.054 62.354 61.300 0.000 0.000 1.368 271 I CB -1.019 36.961 38.000 -0.033 0.000 1.058 271 I HN 0.290 nan 8.210 nan 0.000 0.410 272 V N 1.482 121.398 119.914 0.003 0.000 2.237 272 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 272 V C 2.828 178.896 176.094 -0.043 0.000 1.046 272 V CA 2.486 64.739 62.300 -0.078 0.000 1.007 272 V CB -1.086 30.606 31.823 -0.218 0.000 0.638 272 V HN 0.724 nan 8.190 nan 0.000 0.445 273 S N 0.312 116.071 115.700 0.098 0.000 2.400 273 S HA -0.216 4.253 4.470 -0.001 0.000 0.232 273 S C 1.907 176.576 174.600 0.115 0.000 1.025 273 S CA 1.280 59.599 58.200 0.199 0.000 0.993 273 S CB -0.352 63.044 63.200 0.327 0.000 0.808 273 S HN 0.541 nan 8.310 nan 0.000 0.478 274 R N 1.045 121.594 120.500 0.082 0.000 2.308 274 R HA 0.221 4.561 4.340 -0.001 0.000 0.202 274 R C 2.511 178.840 176.300 0.049 0.000 0.898 274 R CA 0.794 56.935 56.100 0.068 0.000 1.046 274 R CB -0.526 29.815 30.300 0.069 0.000 1.026 274 R HN 0.726 nan 8.270 nan 0.000 0.512 275 S N 1.441 117.156 115.700 0.025 0.000 2.389 275 S HA -0.222 4.247 4.470 -0.001 0.000 0.231 275 S C 1.306 175.919 174.600 0.020 0.000 1.052 275 S CA 1.513 59.719 58.200 0.011 0.000 1.053 275 S CB -0.167 63.020 63.200 -0.022 0.000 0.886 275 S HN 0.414 nan 8.310 nan 0.000 0.456 276 E N -0.365 119.847 120.200 0.019 0.000 2.501 276 E HA 0.319 4.668 4.350 -0.001 0.000 0.200 276 E C 0.793 177.416 176.600 0.039 0.000 1.016 276 E CA -0.033 56.380 56.400 0.021 0.000 0.921 276 E CB 0.434 30.136 29.700 0.003 0.000 1.034 276 E HN 0.499 nan 8.360 nan 0.000 0.468 277 I N 1.000 121.602 120.570 0.055 0.000 3.393 277 I HA -0.009 4.160 4.170 -0.001 0.000 0.250 277 I C 0.570 176.737 176.117 0.082 0.000 1.122 277 I CA 0.875 62.214 61.300 0.065 0.000 1.484 277 I CB 0.265 38.307 38.000 0.071 0.000 1.468 277 I HN 0.238 nan 8.210 nan 0.000 0.461 278 D N -0.835 119.620 120.400 0.092 0.000 2.848 278 D HA 0.075 4.714 4.640 -0.001 0.000 0.303 278 D C 0.867 177.236 176.300 0.114 0.000 1.665 278 D CA -0.254 53.814 54.000 0.113 0.000 0.807 278 D CB -0.960 39.897 40.800 0.096 0.000 1.288 278 D HN 0.201 nan 8.370 nan 0.000 0.441 279 L N -0.089 121.201 121.223 0.111 0.000 2.353 279 L HA 0.145 4.485 4.340 -0.001 0.000 0.220 279 L C 1.447 178.399 176.870 0.136 0.000 1.133 279 L CA 1.172 56.068 54.840 0.093 0.000 0.798 279 L CB -0.697 41.402 42.059 0.066 0.000 0.922 279 L HN 0.187 nan 8.230 nan 0.000 0.445 280 F N 0.453 120.421 119.950 0.030 0.000 2.128 280 F HA -0.151 4.375 4.527 -0.001 0.000 0.295 280 F C 2.008 177.838 175.800 0.050 0.000 1.100 280 F CA 1.963 59.985 58.000 0.036 0.000 1.260 280 F CB -0.580 38.440 39.000 0.033 0.000 1.009 280 F HN 0.278 nan 8.300 nan 0.000 0.476 281 N N 0.134 118.752 118.700 -0.137 0.000 2.188 281 N HA -0.143 4.596 4.740 -0.001 0.000 0.184 281 N C 1.886 177.338 175.510 -0.096 0.000 1.018 281 N CA 1.823 54.751 53.050 -0.203 0.000 0.858 281 N CB -0.569 37.898 38.487 -0.034 0.000 0.989 281 N HN 0.189 nan 8.380 nan 0.000 0.426 282 I N 0.627 121.194 120.570 -0.006 0.000 2.530 282 I HA -0.119 4.050 4.170 -0.001 0.000 0.257 282 I C 2.322 178.476 176.117 0.063 0.000 1.179 282 I CA 1.001 62.331 61.300 0.049 0.000 1.440 282 I CB -1.050 36.982 38.000 0.055 0.000 1.087 282 I HN 0.259 nan 8.210 nan 0.000 0.440 283 R N 0.299 120.790 120.500 -0.015 0.000 2.062 283 R HA -0.082 4.257 4.340 -0.001 0.000 0.226 283 R C 2.459 178.775 176.300 0.027 0.000 1.125 283 R CA 1.274 57.377 56.100 0.005 0.000 0.966 283 R CB -0.239 30.053 30.300 -0.014 0.000 0.861 283 R HN 0.466 nan 8.270 nan 0.000 0.433 284 K N 0.514 120.837 120.400 -0.128 0.000 1.991 284 K HA -0.155 4.165 4.320 -0.001 0.000 0.212 284 K C 1.860 178.461 176.600 0.001 0.000 1.049 284 K CA 1.433 57.659 56.287 -0.103 0.000 0.932 284 K CB -0.082 32.285 32.500 -0.220 0.000 0.717 284 K HN 0.118 nan 8.250 nan 0.000 0.441 285 E N 0.141 120.347 120.200 0.009 0.000 2.331 285 E HA -0.198 4.151 4.350 -0.001 0.000 0.199 285 E C 1.777 178.433 176.600 0.095 0.000 1.008 285 E CA 0.935 57.352 56.400 0.028 0.000 0.843 285 E CB -0.149 29.578 29.700 0.045 0.000 0.761 285 E HN 0.299 nan 8.360 nan 0.000 0.507 286 F N 1.063 121.054 119.950 0.069 0.000 2.270 286 F HA -0.017 4.509 4.527 -0.001 0.000 0.295 286 F C 2.519 178.437 175.800 0.198 0.000 1.087 286 F CA 0.861 59.000 58.000 0.232 0.000 1.365 286 F CB 0.176 39.281 39.000 0.175 0.000 1.056 286 F HN -0.170 nan 8.300 nan 0.000 0.506 287 R N 0.618 121.277 120.500 0.265 0.000 2.057 287 R HA -0.122 4.217 4.340 -0.001 0.000 0.229 287 R C 2.254 178.552 176.300 -0.002 0.000 1.136 287 R CA 1.472 57.662 56.100 0.150 0.000 0.952 287 R CB -0.326 30.045 30.300 0.119 0.000 0.848 287 R HN 0.209 nan 8.270 nan 0.000 0.430 288 K N 0.086 120.460 120.400 -0.043 0.000 2.089 288 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 288 K C 1.625 178.090 176.600 -0.225 0.000 1.048 288 K CA 2.212 58.435 56.287 -0.108 0.000 0.926 288 K CB -0.134 32.309 32.500 -0.096 0.000 0.714 288 K HN 0.235 nan 8.250 nan 0.000 0.448 289 N N -1.293 117.170 118.700 -0.396 0.000 2.388 289 N HA 0.042 4.781 4.740 -0.001 0.000 0.176 289 N C 0.460 175.335 175.510 -1.058 0.000 1.062 289 N CA 0.491 53.089 53.050 -0.755 0.000 0.895 289 N CB 0.413 38.295 38.487 -1.008 0.000 1.018 289 N HN 0.033 nan 8.380 nan 0.000 0.456 290 F N -0.616 119.090 119.950 -0.406 0.000 2.706 290 F HA 0.530 5.056 4.527 -0.001 0.000 0.313 290 F C 1.348 177.036 175.800 -0.186 0.000 1.096 290 F CA -0.153 57.579 58.000 -0.446 0.000 1.219 290 F CB 0.242 38.742 39.000 -0.833 0.000 1.051 290 F HN -0.082 nan 8.300 nan 0.000 0.568 291 A N -0.616 122.193 122.820 -0.017 0.000 4.414 291 A HA -0.276 4.043 4.320 -0.001 0.000 0.259 291 A C 0.924 178.566 177.584 0.098 0.000 0.774 291 A CA 1.930 53.985 52.037 0.030 0.000 1.184 291 A CB -2.500 16.514 19.000 0.023 0.000 1.070 291 A HN 0.299 nan 8.150 nan 0.000 0.747 292 T N 0.763 115.423 114.554 0.176 0.000 2.943 292 T HA 0.609 4.958 4.350 -0.001 0.000 0.284 292 T C 0.303 175.201 174.700 0.330 0.000 1.015 292 T CA 0.106 62.343 62.100 0.229 0.000 1.042 292 T CB 1.649 70.678 68.868 0.268 0.000 1.055 292 T HN 1.442 nan 8.240 nan 0.000 0.500 293 S N 1.153 117.003 115.700 0.250 0.000 2.601 293 S HA 0.273 4.742 4.470 -0.001 0.000 0.271 293 S C 1.145 175.881 174.600 0.226 0.000 1.305 293 S CA -0.896 57.448 58.200 0.239 0.000 1.022 293 S CB 0.657 63.944 63.200 0.145 0.000 0.940 293 S HN 0.573 nan 8.310 nan 0.000 0.525 294 L N 1.704 122.960 121.223 0.054 0.000 2.083 294 L HA -0.008 4.331 4.340 -0.001 0.000 0.209 294 L C 1.950 178.747 176.870 -0.122 0.000 1.083 294 L CA 1.818 56.441 54.840 -0.361 0.000 0.752 294 L CB -1.445 40.318 42.059 -0.493 0.000 0.899 294 L HN 0.890 nan 8.230 nan 0.000 0.433 295 Y N 0.637 120.872 120.300 -0.109 0.000 1.974 295 Y HA -0.382 4.167 4.550 -0.001 0.000 0.255 295 Y C 2.820 178.682 175.900 -0.062 0.000 1.125 295 Y CA 2.292 60.347 58.100 -0.075 0.000 1.085 295 Y CB -0.967 37.474 38.460 -0.031 0.000 0.957 295 Y HN 0.326 nan 8.280 nan 0.000 0.484 296 S N 0.052 115.947 115.700 0.325 0.000 2.413 296 S HA -0.367 4.102 4.470 -0.001 0.000 0.237 296 S C 2.021 176.682 174.600 0.102 0.000 1.044 296 S CA 1.901 60.213 58.200 0.187 0.000 1.024 296 S CB -0.665 62.604 63.200 0.116 0.000 0.829 296 S HN 0.604 nan 8.310 nan 0.000 0.475 297 M N 1.080 120.724 119.600 0.073 0.000 2.156 297 M HA -0.039 4.441 4.480 -0.001 0.000 0.264 297 M C 2.109 178.375 176.300 -0.057 0.000 1.067 297 M CA 1.189 56.502 55.300 0.021 0.000 1.131 297 M CB -0.274 32.362 32.600 0.059 0.000 1.368 297 M HN 0.233 nan 8.290 nan 0.000 0.416 298 I N 0.074 120.576 120.570 -0.113 0.000 2.202 298 I HA -0.220 3.949 4.170 -0.001 0.000 0.242 298 I C 2.427 178.465 176.117 -0.132 0.000 1.091 298 I CA 1.650 62.848 61.300 -0.170 0.000 1.368 298 I CB -1.394 36.452 38.000 -0.256 0.000 1.058 298 I HN 0.462 nan 8.210 nan 0.000 0.410 299 K N 0.655 121.007 120.400 -0.080 0.000 2.173 299 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 299 K C 2.110 178.699 176.600 -0.018 0.000 1.046 299 K CA 1.846 58.118 56.287 -0.025 0.000 0.929 299 K CB -0.578 31.988 32.500 0.110 0.000 0.720 299 K HN 0.564 nan 8.250 nan 0.000 0.453 300 G N -0.676 108.115 108.800 -0.014 0.000 2.539 300 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.215 300 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.215 300 G C 0.751 175.635 174.900 -0.027 0.000 1.141 300 G CA 0.507 45.599 45.100 -0.012 0.000 0.806 300 G HN 0.284 nan 8.290 nan 0.000 0.533 301 D N -0.480 119.891 120.400 -0.047 0.000 2.301 301 D HA 0.119 4.758 4.640 -0.001 0.000 0.206 301 D C 1.681 177.961 176.300 -0.033 0.000 0.979 301 D CA 0.782 54.757 54.000 -0.042 0.000 0.874 301 D CB 0.458 41.223 40.800 -0.058 0.000 0.968 301 D HN 0.372 nan 8.370 nan 0.000 0.510 302 T N -1.899 112.606 114.554 -0.081 0.000 2.936 302 T HA 0.707 5.056 4.350 -0.001 0.000 0.282 302 T C 0.118 174.786 174.700 -0.052 0.000 1.003 302 T CA -0.629 61.411 62.100 -0.100 0.000 1.005 302 T CB 1.910 70.564 68.868 -0.358 0.000 1.097 302 T HN 0.020 nan 8.240 nan 0.000 0.532 303 S N -1.131 114.576 115.700 0.012 0.000 2.672 303 S HA 0.822 5.292 4.470 -0.001 0.000 0.271 303 S C 0.478 175.108 174.600 0.049 0.000 1.171 303 S CA -0.306 57.904 58.200 0.017 0.000 0.817 303 S CB 0.813 64.031 63.200 0.029 0.000 1.150 303 S HN 2.370 nan 8.310 nan 0.000 0.478 304 G N 1.135 109.934 108.800 -0.002 0.000 2.569 304 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.259 304 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.259 304 G C -0.029 174.808 174.900 -0.105 0.000 1.263 304 G CA 0.552 45.627 45.100 -0.041 0.000 0.928 304 G HN 0.831 nan 8.290 nan 0.000 0.572 305 D N -0.840 119.412 120.400 -0.247 0.000 2.224 305 D HA -0.042 4.597 4.640 -0.001 0.000 0.205 305 D C 1.862 178.037 176.300 -0.209 0.000 0.965 305 D CA 1.598 55.315 54.000 -0.471 0.000 0.852 305 D CB -0.057 40.010 40.800 -1.222 0.000 0.947 305 D HN 0.401 nan 8.370 nan 0.000 0.494 306 Y N 2.804 123.025 120.300 -0.132 0.000 2.053 306 Y HA -0.271 4.278 4.550 -0.001 0.000 0.277 306 Y C 2.293 178.205 175.900 0.020 0.000 1.159 306 Y CA 1.688 59.846 58.100 0.097 0.000 1.125 306 Y CB -0.372 38.131 38.460 0.073 0.000 0.969 306 Y HN -0.158 nan 8.280 nan 0.000 0.492 307 K N 0.306 120.627 120.400 -0.131 0.000 2.097 307 K HA -0.187 4.132 4.320 -0.001 0.000 0.206 307 K C 2.153 178.640 176.600 -0.187 0.000 1.049 307 K CA 1.582 57.718 56.287 -0.252 0.000 0.933 307 K CB -0.155 32.255 32.500 -0.151 0.000 0.717 307 K HN 0.246 nan 8.250 nan 0.000 0.442 308 K N 0.184 120.514 120.400 -0.117 0.000 2.025 308 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 308 K C 2.240 178.796 176.600 -0.073 0.000 1.049 308 K CA 1.182 57.410 56.287 -0.097 0.000 0.933 308 K CB -0.181 32.263 32.500 -0.093 0.000 0.714 308 K HN 0.259 nan 8.250 nan 0.000 0.438 309 A N 1.673 124.494 122.820 0.001 0.000 1.858 309 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 309 A C 2.108 179.666 177.584 -0.043 0.000 1.190 309 A CA 1.089 53.162 52.037 0.059 0.000 0.617 309 A CB -0.620 18.535 19.000 0.259 0.000 0.827 309 A HN 0.134 nan 8.150 nan 0.000 0.443 310 L N -0.149 121.010 121.223 -0.105 0.000 1.978 310 L HA -0.207 4.132 4.340 -0.001 0.000 0.218 310 L C 2.525 179.252 176.870 -0.239 0.000 1.075 310 L CA 1.972 56.693 54.840 -0.198 0.000 0.767 310 L CB -1.208 40.636 42.059 -0.359 0.000 0.890 310 L HN 0.445 nan 8.230 nan 0.000 0.434 311 L N -1.546 119.491 121.223 -0.310 0.000 2.187 311 L HA -0.244 4.095 4.340 -0.001 0.000 0.213 311 L C 2.392 179.058 176.870 -0.339 0.000 1.100 311 L CA 0.827 55.379 54.840 -0.479 0.000 0.765 311 L CB -0.454 41.253 42.059 -0.587 0.000 0.904 311 L HN 0.274 nan 8.230 nan 0.000 0.437 312 L N -1.235 119.879 121.223 -0.181 0.000 2.240 312 L HA -0.127 4.213 4.340 -0.001 0.000 0.211 312 L C 2.320 179.143 176.870 -0.079 0.000 1.106 312 L CA 0.657 55.440 54.840 -0.096 0.000 0.793 312 L CB -0.212 41.813 42.059 -0.057 0.000 0.927 312 L HN 0.220 nan 8.230 nan 0.000 0.446 313 L N -1.206 119.961 121.223 -0.093 0.000 2.044 313 L HA -0.235 4.104 4.340 -0.001 0.000 0.205 313 L C 2.792 179.622 176.870 -0.067 0.000 1.075 313 L CA 1.117 55.914 54.840 -0.072 0.000 0.747 313 L CB -0.390 41.625 42.059 -0.074 0.000 0.903 313 L HN 0.468 nan 8.230 nan 0.000 0.435 314 C N -0.130 119.104 119.300 -0.110 0.000 2.610 314 C HA 0.277 4.736 4.460 -0.001 0.000 0.285 314 C C 1.703 176.673 174.990 -0.035 0.000 1.267 314 C CA 0.536 59.497 59.018 -0.096 0.000 1.716 314 C CB -1.159 26.469 27.740 -0.186 0.000 2.117 314 C HN 0.703 nan 8.230 nan 0.000 0.481 315 G N -0.952 107.797 108.800 -0.085 0.000 2.752 315 G HA2 0.327 4.287 3.960 -0.001 0.000 0.234 315 G HA3 0.327 4.287 3.960 -0.001 0.000 0.234 315 G C 0.520 175.614 174.900 0.324 0.000 1.367 315 G CA 0.237 45.404 45.100 0.112 0.000 0.879 315 G HN 2.570 nan 8.290 nan 0.000 0.563 316 G N -1.126 107.865 108.800 0.318 0.000 2.547 316 G HA2 0.222 4.181 3.960 -0.001 0.000 0.226 316 G HA3 0.222 4.181 3.960 -0.001 0.000 0.226 316 G C -0.125 174.879 174.900 0.174 0.000 0.871 316 G CA 0.969 46.202 45.100 0.222 0.000 1.142 316 G HN 1.128 nan 8.290 nan 0.000 0.362 317 E N 1.600 121.723 120.200 -0.128 0.000 2.089 317 E HA 0.460 4.809 4.350 -0.001 0.000 0.284 317 E C 0.953 177.471 176.600 -0.137 0.000 1.023 317 E CA 0.541 56.705 56.400 -0.394 0.000 0.819 317 E CB 1.048 30.312 29.700 -0.726 0.000 1.076 317 E HN 0.872 nan 8.360 nan 0.000 0.396 318 D N 2.560 122.931 120.400 -0.048 0.000 4.420 318 D HA -0.141 4.498 4.640 -0.001 0.000 0.114 318 D C -0.656 175.678 176.300 0.057 0.000 0.396 318 D CA 0.884 54.886 54.000 0.005 0.000 0.581 318 D CB -0.673 40.132 40.800 0.009 0.000 1.638 318 D HN 0.449 nan 8.370 nan 0.000 0.052 319 D N 0.000 120.453 120.400 0.088 0.000 6.856 319 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 319 D CA 0.000 54.068 54.000 0.114 0.000 0.868 319 D CB 0.000 40.854 40.800 0.089 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683