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 3dc1_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNYARFITAA SAARNPSPIR XXXXXXXRGP KSMISLAGGL PNPNMFPFKT DATA SEQUENCE AVITVENGKT IQFGEEMMKR ALQYSPSAGI PELLSWLKQL QIKLHNPPTI DATA SEQUENCE HYPPSQGQMD LCVTSGSQQG LCKVFEMIIN PGDNVLLDEP AYSGTLQSLH DATA SEQUENCE PLGCNIINVA SDESGIVPDS LRDILSRWKP EDAKNPQKNT PKFLYTVPNG DATA SEQUENCE NNPTGNSLTS ERKKEIYELA RKYDFLIIED DPYYFLQFNK FRVPTFLSMD DATA SEQUENCE VDGRVIRADS FSXIISSGLR IGFLTGPKPL IERVILHIQV STLHPSTFNQ DATA SEQUENCE LMISQLLHEW GEEGFMAHVD RVIDFYSNQK DAILAAADKW LTGLAEWHVP DATA SEQUENCE AAGMFLWIKV KGINDVKELI EEKAVKMGVL MLPGNAFYVD SSAPSPYLRA DATA SEQUENCE SFSSASPEQM DVAFQVLAQL IKESL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.111 176.300 -0.314 0.000 1.140 1 M CA 0.000 55.066 55.300 -0.389 0.000 0.988 1 M CB 0.000 32.511 32.600 -0.147 0.000 1.302 2 N N 0.705 119.246 118.700 -0.264 0.000 2.626 2 N HA 0.342 5.082 4.740 0.000 0.000 0.242 2 N C -0.591 174.830 175.510 -0.147 0.000 1.005 2 N CA -0.344 52.596 53.050 -0.183 0.000 0.905 2 N CB 0.757 39.159 38.487 -0.142 0.000 1.128 2 N HN 0.287 nan 8.380 nan 0.000 0.512 3 Y N 2.393 122.782 120.300 0.149 0.000 2.395 3 Y HA -0.011 4.540 4.550 0.000 0.000 0.293 3 Y C 2.463 178.439 175.900 0.126 0.000 1.123 3 Y CA 0.883 59.134 58.100 0.253 0.000 1.227 3 Y CB 0.086 38.663 38.460 0.195 0.000 1.012 3 Y HN 0.712 nan 8.280 nan 0.000 0.552 4 A N 1.118 124.022 122.820 0.140 0.000 1.909 4 A HA -0.367 3.953 4.320 0.000 0.000 0.221 4 A C 2.225 179.767 177.584 -0.071 0.000 1.223 4 A CA 2.488 54.544 52.037 0.031 0.000 0.658 4 A CB -0.818 18.174 19.000 -0.014 0.000 0.831 4 A HN 0.469 nan 8.150 nan 0.000 0.462 5 R N -1.755 118.574 120.500 -0.286 0.000 2.117 5 R HA -0.169 4.171 4.340 0.000 0.000 0.243 5 R C 0.823 176.849 176.300 -0.456 0.000 1.143 5 R CA 1.712 57.487 56.100 -0.543 0.000 0.968 5 R CB -0.421 29.222 30.300 -1.096 0.000 0.863 5 R HN 0.657 nan 8.270 nan 0.000 0.444 6 F N 0.007 120.014 119.950 0.096 0.000 2.730 6 F HA 0.339 4.866 4.527 0.000 0.000 0.295 6 F C 0.126 176.000 175.800 0.124 0.000 1.143 6 F CA -0.166 57.911 58.000 0.130 0.000 1.367 6 F CB 0.434 39.540 39.000 0.176 0.000 0.970 6 F HN -0.175 nan 8.300 nan 0.000 0.514 7 I N -0.050 120.626 120.570 0.178 0.000 2.497 7 I HA 0.150 4.320 4.170 0.000 0.000 0.284 7 I C -0.014 176.152 176.117 0.081 0.000 1.060 7 I CA -0.494 60.889 61.300 0.140 0.000 1.071 7 I CB 1.693 39.770 38.000 0.128 0.000 1.216 7 I HN -0.149 nan 8.210 nan 0.000 0.442 8 T N 4.167 118.767 114.554 0.077 0.000 2.939 8 T HA 0.020 4.371 4.350 0.000 0.000 0.319 8 T C 1.460 176.175 174.700 0.024 0.000 1.082 8 T CA 0.599 62.726 62.100 0.045 0.000 1.133 8 T CB 1.301 70.195 68.868 0.043 0.000 1.019 8 T HN 0.766 nan 8.240 nan 0.000 0.548 9 A N 3.392 126.218 122.820 0.011 0.000 1.884 9 A HA -0.110 4.210 4.320 0.000 0.000 0.219 9 A C 2.638 180.220 177.584 -0.003 0.000 1.197 9 A CA 2.253 54.292 52.037 0.003 0.000 0.637 9 A CB -1.380 17.619 19.000 -0.002 0.000 0.827 9 A HN 1.026 nan 8.150 nan 0.000 0.450 10 A N -0.974 121.840 122.820 -0.010 0.000 1.915 10 A HA -0.245 4.075 4.320 0.000 0.000 0.220 10 A C 2.525 180.087 177.584 -0.037 0.000 1.198 10 A CA 2.749 54.770 52.037 -0.027 0.000 0.647 10 A CB -1.154 17.823 19.000 -0.037 0.000 0.825 10 A HN 0.664 nan 8.150 nan 0.000 0.456 11 S N -0.930 114.756 115.700 -0.024 0.000 2.368 11 S HA 0.047 4.517 4.470 0.000 0.000 0.224 11 S C 2.118 176.718 174.600 0.000 0.000 1.029 11 S CA 1.381 59.570 58.200 -0.018 0.000 0.988 11 S CB -0.452 62.756 63.200 0.015 0.000 0.838 11 S HN 0.882 nan 8.310 nan 0.000 0.462 12 A N 0.719 123.546 122.820 0.012 0.000 2.067 12 A HA 0.348 4.668 4.320 0.000 0.000 0.219 12 A C 2.126 179.713 177.584 0.006 0.000 1.158 12 A CA 1.387 53.434 52.037 0.016 0.000 0.661 12 A CB -0.824 18.189 19.000 0.022 0.000 0.801 12 A HN 0.681 nan 8.150 nan 0.000 0.452 13 A N -0.599 122.219 122.820 -0.004 0.000 2.235 13 A HA 0.146 4.466 4.320 0.000 0.000 0.208 13 A C 1.176 178.753 177.584 -0.011 0.000 1.172 13 A CA -0.167 51.866 52.037 -0.008 0.000 0.786 13 A CB -0.211 18.782 19.000 -0.012 0.000 0.804 13 A HN 0.472 nan 8.150 nan 0.000 0.479 14 R N 1.314 121.806 120.500 -0.013 0.000 2.340 14 R HA 0.253 4.593 4.340 0.000 0.000 0.300 14 R C -0.954 175.344 176.300 -0.002 0.000 1.069 14 R CA -0.212 55.880 56.100 -0.014 0.000 0.984 14 R CB 0.373 30.662 30.300 -0.018 0.000 1.003 14 R HN 0.326 nan 8.270 nan 0.000 0.459 15 N N 3.897 122.596 118.700 -0.001 0.000 2.321 15 N HA 0.280 5.020 4.740 0.000 0.000 0.299 15 N C -2.508 173.005 175.510 0.005 0.000 1.048 15 N CA -1.717 51.334 53.050 0.003 0.000 0.836 15 N CB 1.678 40.166 38.487 0.001 0.000 1.269 15 N HN 0.356 nan 8.380 nan 0.000 0.486 16 P HA -0.084 nan 4.420 nan 0.000 0.255 16 P C -0.373 176.930 177.300 0.004 0.000 1.151 16 P CA 0.460 63.565 63.100 0.008 0.000 0.767 16 P CB 0.335 32.039 31.700 0.006 0.000 0.736 17 S N 4.396 120.100 115.700 0.006 0.000 2.497 17 S HA 0.404 4.874 4.470 0.000 0.000 0.176 17 S C -2.173 172.422 174.600 -0.008 0.000 1.445 17 S CA -1.385 56.814 58.200 -0.001 0.000 1.092 17 S CB -0.203 62.998 63.200 0.003 0.000 1.216 17 S HN 0.306 nan 8.310 nan 0.000 0.486 18 P HA 0.321 nan 4.420 nan 0.000 0.276 18 P C 0.551 177.827 177.300 -0.041 0.000 1.252 18 P CA -0.596 62.494 63.100 -0.018 0.000 0.802 18 P CB 0.665 32.357 31.700 -0.012 0.000 1.035 19 I N -0.262 120.275 120.570 -0.055 0.000 3.812 19 I HA 0.094 4.264 4.170 0.000 0.000 0.320 19 I C 1.257 177.339 176.117 -0.057 0.000 1.276 19 I CA 0.280 61.524 61.300 -0.093 0.000 1.164 19 I CB -0.292 37.625 38.000 -0.139 0.000 1.009 19 I HN 0.356 nan 8.210 nan 0.000 0.431 29 G N 1.502 110.300 108.800 -0.002 0.000 3.247 29 G HA2 0.621 4.581 3.960 0.000 0.000 0.163 29 G HA3 0.621 4.581 3.960 0.000 0.000 0.163 29 G C -2.350 172.549 174.900 -0.003 0.000 1.206 29 G CA -0.306 44.792 45.100 -0.002 0.000 0.918 29 G HN -0.056 nan 8.290 nan 0.000 0.625 30 P HA 0.468 nan 4.420 nan 0.000 0.298 30 P C 0.034 177.331 177.300 -0.004 0.000 1.308 30 P CA -0.582 62.516 63.100 -0.003 0.000 0.831 30 P CB 2.390 34.089 31.700 -0.003 0.000 1.284 31 K N 0.896 121.293 120.400 -0.005 0.000 1.985 31 K HA -0.068 4.252 4.320 0.000 0.000 0.210 31 K C 0.880 177.477 176.600 -0.006 0.000 1.047 31 K CA 1.696 57.980 56.287 -0.005 0.000 0.932 31 K CB -1.136 31.360 32.500 -0.006 0.000 0.716 31 K HN 0.474 nan 8.250 nan 0.000 0.439 32 S N 0.995 116.692 115.700 -0.005 0.000 3.024 32 S HA 0.210 4.680 4.470 0.000 0.000 0.316 32 S C -0.072 174.525 174.600 -0.005 0.000 1.197 32 S CA -0.645 57.552 58.200 -0.005 0.000 1.097 32 S CB -0.389 62.808 63.200 -0.005 0.000 1.471 32 S HN 0.286 nan 8.310 nan 0.000 0.543 33 M N 4.300 123.897 119.600 -0.005 0.000 2.205 33 M HA 0.536 5.016 4.480 0.000 0.000 0.344 33 M C -1.126 175.172 176.300 -0.004 0.000 1.085 33 M CA -0.854 54.444 55.300 -0.004 0.000 1.001 33 M CB 0.835 33.432 32.600 -0.004 0.000 1.626 33 M HN 0.586 nan 8.290 nan 0.000 0.442 34 I N 3.605 124.173 120.570 -0.003 0.000 2.287 34 I HA 0.256 4.426 4.170 0.000 0.000 0.290 34 I C -0.073 176.043 176.117 -0.002 0.000 1.069 34 I CA -0.291 61.008 61.300 -0.003 0.000 1.237 34 I CB 0.631 38.629 38.000 -0.003 0.000 1.418 34 I HN 0.637 nan 8.210 nan 0.000 0.481 35 S N 6.503 122.202 115.700 -0.001 0.000 2.462 35 S HA 0.600 5.070 4.470 0.000 0.000 0.294 35 S C 0.294 174.895 174.600 0.001 0.000 1.144 35 S CA -0.555 57.645 58.200 -0.000 0.000 1.088 35 S CB 0.800 64.000 63.200 0.000 0.000 1.009 35 S HN 0.596 nan 8.310 nan 0.000 0.484 36 L N 4.124 125.349 121.223 0.002 0.000 3.122 36 L HA 0.423 4.763 4.340 0.000 0.000 0.274 36 L C 1.676 178.549 176.870 0.004 0.000 1.222 36 L CA -0.125 54.717 54.840 0.003 0.000 1.028 36 L CB 0.096 42.156 42.059 0.002 0.000 1.386 36 L HN 0.730 nan 8.230 nan 0.000 0.578 37 A N 0.238 123.060 122.820 0.003 0.000 2.132 37 A HA 0.373 4.693 4.320 0.000 0.000 0.213 37 A C 1.433 179.019 177.584 0.003 0.000 1.154 37 A CA 0.566 52.604 52.037 0.002 0.000 0.753 37 A CB -0.314 18.686 19.000 0.000 0.000 0.826 37 A HN 0.324 nan 8.150 nan 0.000 0.469 38 G N -1.639 107.165 108.800 0.006 0.000 2.667 38 G HA2 0.398 4.358 3.960 0.000 0.000 0.250 38 G HA3 0.398 4.358 3.960 0.000 0.000 0.250 38 G C 0.692 175.602 174.900 0.015 0.000 1.212 38 G CA 0.160 45.266 45.100 0.010 0.000 0.874 38 G HN 0.646 nan 8.290 nan 0.000 0.561 39 G N -0.822 107.989 108.800 0.018 0.000 3.695 39 G HA2 0.339 4.300 3.960 0.000 0.000 0.277 39 G HA3 0.339 4.300 3.960 0.000 0.000 0.277 39 G C 0.405 175.354 174.900 0.083 0.000 1.001 39 G CA -0.429 44.689 45.100 0.029 0.000 0.837 39 G HN 0.421 nan 8.290 nan 0.000 0.492 40 L N 2.480 123.767 121.223 0.108 0.000 2.380 40 L HA 0.327 4.667 4.340 0.000 0.000 0.273 40 L C -1.480 175.495 176.870 0.175 0.000 1.138 40 L CA -1.423 53.542 54.840 0.208 0.000 0.832 40 L CB 0.980 43.137 42.059 0.163 0.000 1.124 40 L HN 0.071 nan 8.230 nan 0.000 0.454 41 P HA 0.123 nan 4.420 nan 0.000 0.281 41 P C -0.954 176.347 177.300 0.001 0.000 1.264 41 P CA -0.797 62.374 63.100 0.118 0.000 0.824 41 P CB 0.678 32.481 31.700 0.170 0.000 1.092 42 N N 1.660 120.314 118.700 -0.078 0.000 2.417 42 N HA -0.026 4.715 4.740 0.000 0.000 0.272 42 N C -1.146 174.106 175.510 -0.430 0.000 1.304 42 N CA -0.877 52.069 53.050 -0.173 0.000 0.906 42 N CB 0.300 38.703 38.487 -0.139 0.000 1.135 42 N HN 0.258 nan 8.380 nan 0.000 0.483 43 P HA -0.080 nan 4.420 nan 0.000 0.233 43 P C -0.041 176.921 177.300 -0.563 0.000 1.167 43 P CA 0.861 63.603 63.100 -0.598 0.000 0.770 43 P CB 0.294 31.917 31.700 -0.128 0.000 0.837 44 N N -0.433 118.061 118.700 -0.343 0.000 2.571 44 N HA 0.043 4.783 4.740 0.000 0.000 0.189 44 N C 1.374 176.754 175.510 -0.217 0.000 1.154 44 N CA 0.688 53.617 53.050 -0.203 0.000 0.907 44 N CB -0.084 38.329 38.487 -0.122 0.000 0.977 44 N HN 0.236 nan 8.380 nan 0.000 0.449 45 M N -0.357 119.007 119.600 -0.392 0.000 2.510 45 M HA 0.145 4.625 4.480 0.000 0.000 0.256 45 M C 0.309 176.577 176.300 -0.053 0.000 1.132 45 M CA 0.204 55.364 55.300 -0.233 0.000 1.105 45 M CB -0.285 32.186 32.600 -0.215 0.000 1.375 45 M HN -0.070 nan 8.290 nan 0.000 0.477 46 F N 1.655 121.606 119.950 0.003 0.000 2.471 46 F HA 0.105 4.632 4.527 0.000 0.000 0.353 46 F C -1.211 174.555 175.800 -0.056 0.000 1.113 46 F CA -1.917 56.085 58.000 0.003 0.000 1.262 46 F CB 0.077 39.138 39.000 0.101 0.000 1.146 46 F HN -0.011 nan 8.300 nan 0.000 0.578 47 P HA -0.014 nan 4.420 nan 0.000 0.230 47 P C -0.494 176.667 177.300 -0.232 0.000 1.168 47 P CA 0.698 63.654 63.100 -0.239 0.000 0.793 47 P CB 0.148 31.568 31.700 -0.466 0.000 0.851 48 F N -0.031 119.974 119.950 0.091 0.000 2.396 48 F HA 0.328 4.855 4.527 0.000 0.000 0.343 48 F C 1.633 177.502 175.800 0.115 0.000 1.104 48 F CA -0.293 57.751 58.000 0.072 0.000 1.161 48 F CB 0.743 39.763 39.000 0.034 0.000 1.146 48 F HN -0.365 nan 8.300 nan 0.000 0.522 49 K N 0.366 120.927 120.400 0.269 0.000 2.380 49 K HA 0.181 4.501 4.320 0.000 0.000 0.200 49 K C 0.274 176.989 176.600 0.192 0.000 1.201 49 K CA 0.719 57.118 56.287 0.187 0.000 0.916 49 K CB 0.433 32.999 32.500 0.111 0.000 1.187 49 K HN 0.755 nan 8.250 nan 0.000 0.498 50 T N -1.455 113.212 114.554 0.189 0.000 2.923 50 T HA 0.805 5.156 4.350 0.000 0.000 0.311 50 T C -1.189 173.601 174.700 0.151 0.000 1.183 50 T CA -0.937 61.267 62.100 0.174 0.000 1.020 50 T CB 2.314 71.249 68.868 0.113 0.000 1.165 50 T HN 0.080 nan 8.240 nan 0.000 0.482 51 A N 1.679 124.569 122.820 0.117 0.000 2.374 51 A HA 0.883 5.203 4.320 0.000 0.000 0.317 51 A C -0.944 176.579 177.584 -0.102 0.000 1.094 51 A CA -0.876 51.142 52.037 -0.032 0.000 0.765 51 A CB 1.916 20.821 19.000 -0.158 0.000 1.268 51 A HN 1.035 nan 8.150 nan 0.000 0.438 52 V N 2.191 122.044 119.914 -0.103 0.000 2.577 52 V HA 0.524 4.644 4.120 0.000 0.000 0.303 52 V C -1.269 174.748 176.094 -0.128 0.000 1.042 52 V CA -0.161 62.078 62.300 -0.101 0.000 0.872 52 V CB 1.405 33.201 31.823 -0.046 0.000 0.998 52 V HN 0.712 nan 8.190 nan 0.000 0.423 53 I N 3.835 124.309 120.570 -0.160 0.000 2.512 53 I HA 0.481 4.651 4.170 0.000 0.000 0.287 53 I C 0.280 176.321 176.117 -0.128 0.000 1.069 53 I CA -0.107 61.100 61.300 -0.155 0.000 1.056 53 I CB 2.581 40.447 38.000 -0.224 0.000 1.229 53 I HN 0.730 nan 8.210 nan 0.000 0.429 54 T N 3.423 117.921 114.554 -0.094 0.000 2.845 54 T HA 0.787 5.137 4.350 0.000 0.000 0.288 54 T C -0.282 174.369 174.700 -0.082 0.000 0.980 54 T CA -0.708 61.347 62.100 -0.075 0.000 1.071 54 T CB 1.380 70.220 68.868 -0.046 0.000 0.941 54 T HN 0.199 nan 8.240 nan 0.000 0.487 55 V N 2.817 122.683 119.914 -0.080 0.000 2.513 55 V HA 0.415 4.535 4.120 0.000 0.000 0.299 55 V C 0.360 176.449 176.094 -0.008 0.000 1.035 55 V CA -1.003 61.249 62.300 -0.081 0.000 0.889 55 V CB 1.501 33.236 31.823 -0.146 0.000 0.988 55 V HN 1.057 nan 8.190 nan 0.000 0.440 56 E N 4.633 124.851 120.200 0.031 0.000 2.316 56 E HA 0.150 4.500 4.350 0.000 0.000 0.275 56 E C -0.131 176.554 176.600 0.142 0.000 1.029 56 E CA -0.242 56.201 56.400 0.070 0.000 0.871 56 E CB 0.260 30.001 29.700 0.069 0.000 1.022 56 E HN 0.701 nan 8.360 nan 0.000 0.418 57 N N 2.164 120.937 118.700 0.122 0.000 2.746 57 N HA -0.145 4.595 4.740 0.000 0.000 0.250 57 N C -0.742 174.919 175.510 0.252 0.000 1.055 57 N CA 1.321 54.466 53.050 0.159 0.000 0.699 57 N CB -1.356 37.231 38.487 0.167 0.000 0.919 57 N HN 0.746 nan 8.380 nan 0.000 0.548 58 G N -0.908 107.990 108.800 0.162 0.000 2.355 58 G HA2 0.352 4.313 3.960 0.000 0.000 0.296 58 G HA3 0.352 4.313 3.960 0.000 0.000 0.296 58 G C -1.118 173.802 174.900 0.033 0.000 1.507 58 G CA -0.838 44.350 45.100 0.148 0.000 0.823 58 G HN 0.273 nan 8.290 nan 0.000 0.569 59 K N 0.035 120.434 120.400 -0.001 0.000 2.258 59 K HA 0.503 4.823 4.320 0.000 0.000 0.264 59 K C 0.496 177.055 176.600 -0.067 0.000 1.007 59 K CA -0.087 56.185 56.287 -0.026 0.000 0.941 59 K CB 0.401 32.887 32.500 -0.023 0.000 0.966 59 K HN 0.396 nan 8.250 nan 0.000 0.480 60 T N 3.713 118.235 114.554 -0.052 0.000 2.919 60 T HA 0.172 4.522 4.350 0.000 0.000 0.302 60 T C 0.264 174.914 174.700 -0.084 0.000 1.031 60 T CA -0.123 61.936 62.100 -0.068 0.000 1.127 60 T CB 0.179 69.019 68.868 -0.046 0.000 0.952 60 T HN 0.380 nan 8.240 nan 0.000 0.540 61 I N 3.536 124.036 120.570 -0.117 0.000 2.325 61 I HA 0.223 4.393 4.170 0.000 0.000 0.291 61 I C 0.515 176.583 176.117 -0.082 0.000 1.019 61 I CA -0.265 60.968 61.300 -0.112 0.000 1.302 61 I CB 0.770 38.663 38.000 -0.177 0.000 1.401 61 I HN 0.435 nan 8.210 nan 0.000 0.485 62 Q N 6.506 126.321 119.800 0.025 0.000 2.331 62 Q HA 0.478 4.818 4.340 0.000 0.000 0.267 62 Q C -1.220 174.985 176.000 0.340 0.000 1.006 62 Q CA -0.497 55.357 55.803 0.084 0.000 0.818 62 Q CB 2.683 31.448 28.738 0.046 0.000 1.276 62 Q HN 0.546 nan 8.270 nan 0.000 0.450 63 F N 1.459 121.365 119.950 -0.075 0.000 2.313 63 F HA 0.342 4.869 4.527 0.000 0.000 0.369 63 F C 1.190 176.979 175.800 -0.018 0.000 1.109 63 F CA -0.982 56.980 58.000 -0.064 0.000 1.132 63 F CB 1.014 39.976 39.000 -0.063 0.000 1.291 63 F HN 0.663 nan 8.300 nan 0.000 0.496 64 G N 2.321 111.197 108.800 0.128 0.000 2.583 64 G HA2 -0.001 3.959 3.960 0.000 0.000 0.275 64 G HA3 -0.001 3.959 3.960 0.000 0.000 0.275 64 G C 0.948 175.894 174.900 0.077 0.000 1.342 64 G CA -0.379 44.768 45.100 0.079 0.000 1.030 64 G HN 0.634 nan 8.290 nan 0.000 0.520 65 E N -0.176 120.057 120.200 0.055 0.000 2.110 65 E HA -0.123 4.227 4.350 0.000 0.000 0.193 65 E C 1.838 178.459 176.600 0.035 0.000 0.988 65 E CA 0.942 57.376 56.400 0.057 0.000 0.804 65 E CB -0.179 29.547 29.700 0.043 0.000 0.745 65 E HN 0.508 nan 8.360 nan 0.000 0.458 66 E N 0.611 120.812 120.200 0.002 0.000 2.072 66 E HA -0.079 4.271 4.350 0.000 0.000 0.190 66 E C 1.996 178.565 176.600 -0.051 0.000 0.982 66 E CA 0.769 57.157 56.400 -0.021 0.000 0.803 66 E CB -0.256 29.425 29.700 -0.032 0.000 0.755 66 E HN 0.184 nan 8.360 nan 0.000 0.453 67 M N 0.272 119.813 119.600 -0.098 0.000 2.117 67 M HA -0.141 4.340 4.480 0.000 0.000 0.262 67 M C 2.149 178.322 176.300 -0.212 0.000 1.065 67 M CA 1.300 56.458 55.300 -0.237 0.000 1.114 67 M CB -0.324 32.075 32.600 -0.336 0.000 1.361 67 M HN 0.068 nan 8.290 nan 0.000 0.408 68 M N 0.210 119.807 119.600 -0.004 0.000 2.108 68 M HA -0.179 4.301 4.480 0.000 0.000 0.261 68 M C 1.780 178.185 176.300 0.174 0.000 1.066 68 M CA 1.937 57.348 55.300 0.185 0.000 1.107 68 M CB -0.472 32.292 32.600 0.272 0.000 1.356 68 M HN 0.261 nan 8.290 nan 0.000 0.406 69 K N -0.893 119.576 120.400 0.115 0.000 2.032 69 K HA -0.207 4.113 4.320 0.000 0.000 0.209 69 K C 2.257 178.923 176.600 0.110 0.000 1.048 69 K CA 1.728 58.090 56.287 0.124 0.000 0.927 69 K CB -0.449 32.083 32.500 0.053 0.000 0.712 69 K HN 0.380 nan 8.250 nan 0.000 0.441 70 R N 0.835 121.349 120.500 0.023 0.000 2.127 70 R HA -0.130 4.211 4.340 0.000 0.000 0.238 70 R C 2.117 178.423 176.300 0.009 0.000 1.134 70 R CA 1.378 57.472 56.100 -0.009 0.000 0.975 70 R CB -0.171 30.075 30.300 -0.091 0.000 0.865 70 R HN 0.210 nan 8.270 nan 0.000 0.447 71 A N 0.471 123.299 122.820 0.012 0.000 2.015 71 A HA -0.034 4.286 4.320 0.000 0.000 0.219 71 A C 1.892 179.612 177.584 0.227 0.000 1.163 71 A CA 0.846 52.942 52.037 0.098 0.000 0.646 71 A CB -0.086 19.019 19.000 0.175 0.000 0.806 71 A HN 0.348 nan 8.150 nan 0.000 0.448 72 L N -1.033 120.326 121.223 0.225 0.000 2.607 72 L HA 0.161 4.501 4.340 0.000 0.000 0.228 72 L C 0.782 177.723 176.870 0.117 0.000 1.123 72 L CA -0.179 54.757 54.840 0.161 0.000 0.890 72 L CB 0.169 42.417 42.059 0.315 0.000 1.103 72 L HN 0.360 nan 8.230 nan 0.000 0.468 73 Q N -0.606 119.298 119.800 0.174 0.000 2.248 73 Q HA 0.271 4.611 4.340 0.000 0.000 0.263 73 Q C -0.965 175.101 176.000 0.110 0.000 1.007 73 Q CA -0.651 55.254 55.803 0.171 0.000 0.877 73 Q CB 0.853 29.704 28.738 0.189 0.000 1.315 73 Q HN 0.006 nan 8.270 nan 0.000 0.454 74 Y N 0.712 121.114 120.300 0.169 0.000 2.805 74 Y HA 0.171 4.722 4.550 0.000 0.000 0.337 74 Y C 0.753 176.589 175.900 -0.106 0.000 1.252 74 Y CA 0.931 59.115 58.100 0.140 0.000 1.515 74 Y CB 0.418 38.969 38.460 0.153 0.000 1.305 74 Y HN 0.640 nan 8.280 nan 0.000 0.600 75 S N 2.399 117.883 115.700 -0.361 0.000 2.745 75 S HA 0.730 5.201 4.470 0.000 0.000 0.306 75 S C -2.973 171.396 174.600 -0.385 0.000 1.137 75 S CA -2.053 55.932 58.200 -0.359 0.000 0.900 75 S CB 1.770 64.762 63.200 -0.347 0.000 1.176 75 S HN 0.247 nan 8.310 nan 0.000 0.520 76 P HA 0.210 nan 4.420 nan 0.000 0.269 76 P C 0.603 177.883 177.300 -0.035 0.000 1.215 76 P CA -0.264 62.787 63.100 -0.081 0.000 0.780 76 P CB 0.428 32.100 31.700 -0.046 0.000 0.898 77 S N 1.315 117.035 115.700 0.034 0.000 2.414 77 S HA -0.082 4.389 4.470 0.000 0.000 0.227 77 S C 1.815 176.469 174.600 0.089 0.000 1.022 77 S CA 0.795 59.059 58.200 0.105 0.000 0.958 77 S CB -1.037 62.211 63.200 0.080 0.000 0.797 77 S HN 0.504 nan 8.310 nan 0.000 0.493 78 A N 1.578 124.429 122.820 0.051 0.000 2.014 78 A HA 0.543 4.863 4.320 0.000 0.000 0.218 78 A C 1.243 178.857 177.584 0.051 0.000 1.163 78 A CA 0.843 52.907 52.037 0.045 0.000 0.652 78 A CB -0.702 18.315 19.000 0.029 0.000 0.808 78 A HN 1.171 nan 8.150 nan 0.000 0.449 79 G N -1.350 107.475 108.800 0.042 0.000 2.345 79 G HA2 0.358 4.318 3.960 0.000 0.000 0.310 79 G HA3 0.358 4.318 3.960 0.000 0.000 0.310 79 G C -0.342 174.563 174.900 0.008 0.000 1.476 79 G CA -0.516 44.610 45.100 0.043 0.000 0.978 79 G HN 1.001 nan 8.290 nan 0.000 0.656 80 I N -0.553 120.016 120.570 -0.002 0.000 2.754 80 I HA 0.393 4.563 4.170 0.000 0.000 0.285 80 I C -1.065 175.048 176.117 -0.007 0.000 1.166 80 I CA -1.606 59.678 61.300 -0.026 0.000 1.417 80 I CB 1.122 39.094 38.000 -0.047 0.000 1.382 80 I HN 0.289 nan 8.210 nan 0.000 0.588 81 P HA -0.198 nan 4.420 nan 0.000 0.218 81 P C 1.107 178.424 177.300 0.029 0.000 1.149 81 P CA 1.441 64.543 63.100 0.003 0.000 0.817 81 P CB -0.185 31.509 31.700 -0.011 0.000 0.785 82 E N 0.002 120.205 120.200 0.005 0.000 2.204 82 E HA -0.140 4.210 4.350 0.000 0.000 0.194 82 E C 1.945 178.668 176.600 0.206 0.000 0.989 82 E CA 0.850 57.283 56.400 0.055 0.000 0.824 82 E CB -1.183 28.427 29.700 -0.149 0.000 0.756 82 E HN 0.248 nan 8.360 nan 0.000 0.477 83 L N 0.298 121.583 121.223 0.102 0.000 2.307 83 L HA 0.143 4.483 4.340 0.000 0.000 0.211 83 L C 2.186 179.116 176.870 0.101 0.000 1.099 83 L CA 0.756 55.659 54.840 0.106 0.000 0.816 83 L CB -0.107 41.977 42.059 0.043 0.000 0.952 83 L HN 0.010 nan 8.230 nan 0.000 0.455 84 L N -0.994 120.273 121.223 0.073 0.000 2.131 84 L HA -0.083 4.257 4.340 0.000 0.000 0.206 84 L C 2.646 179.543 176.870 0.045 0.000 1.087 84 L CA 1.189 56.056 54.840 0.044 0.000 0.767 84 L CB -0.524 41.553 42.059 0.031 0.000 0.917 84 L HN 0.442 nan 8.230 nan 0.000 0.441 85 S N -1.253 114.493 115.700 0.077 0.000 2.371 85 S HA -0.248 4.222 4.470 0.000 0.000 0.224 85 S C 1.749 176.384 174.600 0.058 0.000 1.029 85 S CA 0.508 58.744 58.200 0.060 0.000 0.978 85 S CB -0.930 62.314 63.200 0.074 0.000 0.833 85 S HN 0.529 nan 8.310 nan 0.000 0.466 86 W N 1.835 123.098 121.300 -0.062 0.000 2.374 86 W HA 0.123 4.784 4.660 0.000 0.000 0.288 86 W C 1.796 178.182 176.519 -0.221 0.000 1.218 86 W CA 0.996 58.236 57.345 -0.173 0.000 1.245 86 W CB -0.100 29.189 29.460 -0.284 0.000 1.126 86 W HN 0.272 nan 8.180 nan 0.000 0.545 87 L N -0.159 121.102 121.223 0.064 0.000 2.162 87 L HA -0.079 4.262 4.340 0.000 0.000 0.205 87 L C 2.393 179.145 176.870 -0.195 0.000 1.086 87 L CA 0.977 55.709 54.840 -0.180 0.000 0.778 87 L CB -0.739 41.050 42.059 -0.450 0.000 0.928 87 L HN -0.206 nan 8.230 nan 0.000 0.446 88 K N -0.187 120.142 120.400 -0.117 0.000 2.057 88 K HA -0.226 4.095 4.320 0.000 0.000 0.207 88 K C 2.181 178.700 176.600 -0.135 0.000 1.049 88 K CA 1.235 57.465 56.287 -0.095 0.000 0.931 88 K CB -0.103 32.364 32.500 -0.055 0.000 0.714 88 K HN 0.087 nan 8.250 nan 0.000 0.440 89 Q N 1.247 120.937 119.800 -0.183 0.000 2.084 89 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 89 Q C 1.955 177.768 176.000 -0.313 0.000 0.978 89 Q CA 1.143 56.796 55.803 -0.250 0.000 0.844 89 Q CB -0.256 28.283 28.738 -0.332 0.000 0.898 89 Q HN 0.232 nan 8.270 nan 0.000 0.426 90 L N 0.044 121.029 121.223 -0.397 0.000 2.017 90 L HA -0.201 4.139 4.340 0.000 0.000 0.208 90 L C 1.969 178.730 176.870 -0.181 0.000 1.073 90 L CA 1.724 56.352 54.840 -0.353 0.000 0.745 90 L CB -0.501 41.345 42.059 -0.355 0.000 0.894 90 L HN 0.178 nan 8.230 nan 0.000 0.432 91 Q N -0.089 119.633 119.800 -0.131 0.000 2.152 91 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 91 Q C 2.342 178.289 176.000 -0.088 0.000 0.985 91 Q CA 2.158 57.923 55.803 -0.063 0.000 0.863 91 Q CB -0.521 28.228 28.738 0.019 0.000 0.904 91 Q HN 0.624 nan 8.270 nan 0.000 0.422 92 I N 0.427 120.929 120.570 -0.112 0.000 2.830 92 I HA -0.191 3.979 4.170 0.000 0.000 0.263 92 I C 2.052 178.101 176.117 -0.113 0.000 1.230 92 I CA 0.755 61.989 61.300 -0.110 0.000 1.480 92 I CB 0.051 37.980 38.000 -0.118 0.000 1.095 92 I HN 0.041 nan 8.210 nan 0.000 0.455 93 K N 0.324 120.639 120.400 -0.140 0.000 2.202 93 K HA 0.167 4.487 4.320 0.000 0.000 0.201 93 K C 1.851 178.376 176.600 -0.126 0.000 1.051 93 K CA 0.847 57.060 56.287 -0.122 0.000 0.977 93 K CB 0.137 32.559 32.500 -0.131 0.000 0.792 93 K HN 0.319 nan 8.250 nan 0.000 0.469 94 L N 0.108 121.201 121.223 -0.217 0.000 2.509 94 L HA 0.017 4.357 4.340 0.000 0.000 0.222 94 L C 1.044 177.635 176.870 -0.466 0.000 1.123 94 L CA 0.675 55.291 54.840 -0.373 0.000 0.856 94 L CB -0.164 41.593 42.059 -0.503 0.000 0.985 94 L HN 0.199 nan 8.230 nan 0.000 0.456 95 H N -2.289 116.768 119.070 -0.023 0.000 3.854 95 H HA 0.089 4.645 4.556 0.000 0.000 0.264 95 H C 0.143 175.431 175.328 -0.068 0.000 1.170 95 H CA -0.737 55.280 56.048 -0.052 0.000 1.167 95 H CB -0.044 29.672 29.762 -0.076 0.000 1.558 95 H HN 0.088 nan 8.280 nan 0.000 0.751 96 N N 3.181 121.890 118.700 0.015 0.000 2.913 96 N HA -0.135 4.605 4.740 0.000 0.000 0.305 96 N C -2.772 172.709 175.510 -0.049 0.000 1.084 96 N CA -0.066 52.962 53.050 -0.037 0.000 0.811 96 N CB -0.062 38.399 38.487 -0.044 0.000 0.984 96 N HN 0.119 nan 8.380 nan 0.000 0.605 97 P HA 0.102 nan 4.420 nan 0.000 0.271 97 P C -1.841 175.358 177.300 -0.168 0.000 1.226 97 P CA -1.187 61.856 63.100 -0.094 0.000 0.765 97 P CB 0.875 32.521 31.700 -0.089 0.000 0.835 98 P HA -0.180 nan 4.420 nan 0.000 0.219 98 P C 1.032 178.057 177.300 -0.457 0.000 1.144 98 P CA 1.696 64.688 63.100 -0.180 0.000 0.806 98 P CB -0.389 31.267 31.700 -0.074 0.000 0.771 99 T N -4.039 110.207 114.554 -0.514 0.000 3.144 99 T HA 0.083 4.433 4.350 0.000 0.000 0.249 99 T C 1.589 175.892 174.700 -0.661 0.000 1.089 99 T CA -0.206 61.344 62.100 -0.916 0.000 0.989 99 T CB -1.217 67.431 68.868 -0.367 0.000 0.992 99 T HN 0.208 nan 8.240 nan 0.000 0.540 100 I N -0.647 119.629 120.570 -0.491 0.000 2.208 100 I HA -0.149 4.021 4.170 0.000 0.000 0.245 100 I C 1.677 177.597 176.117 -0.328 0.000 1.097 100 I CA 1.450 62.489 61.300 -0.436 0.000 1.363 100 I CB -0.765 36.865 38.000 -0.617 0.000 1.051 100 I HN 0.291 nan 8.210 nan 0.000 0.413 101 H N -1.121 117.869 119.070 -0.133 0.000 2.528 101 H HA 0.364 4.920 4.556 0.000 0.000 0.282 101 H C -0.075 175.341 175.328 0.147 0.000 1.097 101 H CA -0.589 55.461 56.048 0.004 0.000 1.121 101 H CB 0.127 29.897 29.762 0.014 0.000 1.590 101 H HN 0.305 nan 8.280 nan 0.000 0.553 102 Y N 1.349 121.713 120.300 0.107 0.000 2.245 102 Y HA 0.016 4.566 4.550 0.000 0.000 0.355 102 Y C -1.685 174.259 175.900 0.075 0.000 1.278 102 Y CA -2.276 55.873 58.100 0.081 0.000 1.593 102 Y CB 0.027 38.529 38.460 0.069 0.000 1.393 102 Y HN 0.084 nan 8.280 nan 0.000 0.662 103 P HA 0.012 nan 4.420 nan 0.000 0.275 103 P C -2.036 175.353 177.300 0.149 0.000 1.228 103 P CA -1.218 61.966 63.100 0.141 0.000 0.786 103 P CB 0.446 32.197 31.700 0.085 0.000 0.927 104 P HA -0.153 nan 4.420 nan 0.000 0.219 104 P C 1.205 178.546 177.300 0.069 0.000 1.150 104 P CA 1.507 64.652 63.100 0.076 0.000 0.814 104 P CB -0.127 31.601 31.700 0.048 0.000 0.787 105 S N -0.448 115.302 115.700 0.083 0.000 2.436 105 S HA -0.085 4.385 4.470 0.000 0.000 0.228 105 S C 1.824 176.541 174.600 0.194 0.000 1.014 105 S CA 0.410 58.674 58.200 0.107 0.000 0.950 105 S CB -1.220 62.036 63.200 0.093 0.000 0.784 105 S HN 0.148 nan 8.310 nan 0.000 0.504 106 Q N 1.133 121.035 119.800 0.171 0.000 2.362 106 Q HA 0.219 4.560 4.340 0.000 0.000 0.215 106 Q C 0.792 176.994 176.000 0.337 0.000 0.944 106 Q CA 0.216 56.140 55.803 0.201 0.000 0.964 106 Q CB -0.694 28.076 28.738 0.052 0.000 0.998 106 Q HN 0.839 nan 8.270 nan 0.000 0.488 107 G N 1.544 110.520 108.800 0.294 0.000 2.198 107 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 107 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 107 G C -0.053 174.949 174.900 0.170 0.000 1.042 107 G CA 0.206 45.424 45.100 0.197 0.000 0.791 107 G HN 0.491 nan 8.290 nan 0.000 0.502 108 Q N -0.647 119.242 119.800 0.148 0.000 2.333 108 Q HA 0.254 4.594 4.340 0.000 0.000 0.299 108 Q C 1.126 177.124 176.000 -0.002 0.000 1.067 108 Q CA -0.090 55.764 55.803 0.085 0.000 0.943 108 Q CB 0.301 29.093 28.738 0.089 0.000 1.233 108 Q HN 0.525 nan 8.270 nan 0.000 0.401 109 M N 3.684 123.250 119.600 -0.057 0.000 2.246 109 M HA -0.003 4.477 4.480 0.000 0.000 0.350 109 M C -0.870 175.407 176.300 -0.038 0.000 1.406 109 M CA 0.644 55.907 55.300 -0.062 0.000 1.089 109 M CB 0.307 32.847 32.600 -0.099 0.000 1.782 109 M HN 0.645 nan 8.290 nan 0.000 0.457 110 D N 4.287 124.670 120.400 -0.029 0.000 2.523 110 D HA 0.713 5.353 4.640 0.000 0.000 0.236 110 D C -1.892 174.405 176.300 -0.005 0.000 1.094 110 D CA -0.429 53.560 54.000 -0.018 0.000 0.942 110 D CB 2.121 42.907 40.800 -0.023 0.000 1.447 110 D HN 0.706 nan 8.370 nan 0.000 0.479 111 L N 0.876 122.104 121.223 0.009 0.000 2.466 111 L HA 0.597 4.937 4.340 0.000 0.000 0.258 111 L C -1.815 175.079 176.870 0.040 0.000 0.973 111 L CA -0.542 54.320 54.840 0.036 0.000 0.826 111 L CB 1.922 44.010 42.059 0.048 0.000 1.372 111 L HN 0.573 nan 8.230 nan 0.000 0.409 112 C N 3.861 123.197 119.300 0.060 0.000 2.498 112 C HA 0.745 5.205 4.460 0.000 0.000 0.316 112 C C -0.382 174.664 174.990 0.092 0.000 1.209 112 C CA -0.456 58.595 59.018 0.054 0.000 1.518 112 C CB 1.407 29.162 27.740 0.026 0.000 2.147 112 C HN 0.605 nan 8.230 nan 0.000 0.483 113 V N 5.992 125.959 119.914 0.088 0.000 2.530 113 V HA 0.528 4.648 4.120 0.000 0.000 0.282 113 V C 0.830 176.968 176.094 0.075 0.000 1.048 113 V CA 0.210 62.575 62.300 0.109 0.000 0.997 113 V CB 1.421 33.309 31.823 0.107 0.000 0.987 113 V HN 1.032 nan 8.190 nan 0.000 0.477 114 T N 0.719 115.305 114.554 0.054 0.000 2.930 114 T HA 0.370 4.720 4.350 0.000 0.000 0.290 114 T C 0.116 174.827 174.700 0.018 0.000 1.052 114 T CA -0.722 61.386 62.100 0.013 0.000 1.017 114 T CB 1.657 70.503 68.868 -0.038 0.000 1.137 114 T HN 0.371 nan 8.240 nan 0.000 0.511 115 S N 1.501 117.201 115.700 0.001 0.000 4.085 115 S HA 0.540 5.011 4.470 0.000 0.000 0.189 115 S C 0.856 175.454 174.600 -0.002 0.000 1.392 115 S CA 0.139 58.343 58.200 0.007 0.000 0.972 115 S CB -1.288 61.906 63.200 -0.009 0.000 1.482 115 S HN 1.465 nan 8.310 nan 0.000 0.446 116 G N 1.309 110.107 108.800 -0.003 0.000 2.712 116 G HA2 -0.174 3.787 3.960 0.000 0.000 0.686 116 G HA3 -0.174 3.787 3.960 0.000 0.000 0.686 116 G C 0.475 175.334 174.900 -0.068 0.000 1.181 116 G CA -0.368 44.719 45.100 -0.020 0.000 0.762 116 G HN 0.685 nan 8.290 nan 0.000 0.641 117 S N -0.720 114.915 115.700 -0.108 0.000 2.561 117 S HA -0.030 4.440 4.470 0.000 0.000 0.225 117 S C 1.684 176.202 174.600 -0.135 0.000 0.977 117 S CA 1.510 59.607 58.200 -0.171 0.000 0.926 117 S CB -0.041 63.011 63.200 -0.248 0.000 0.769 117 S HN 1.304 nan 8.310 nan 0.000 0.533 118 Q N -0.357 119.393 119.800 -0.083 0.000 2.247 118 Q HA 0.279 4.619 4.340 0.000 0.000 0.211 118 Q C 1.885 177.842 176.000 -0.071 0.000 0.861 118 Q CA -0.244 55.523 55.803 -0.060 0.000 0.949 118 Q CB -0.212 28.544 28.738 0.030 0.000 1.115 118 Q HN 0.604 nan 8.270 nan 0.000 0.507 119 Q N 1.151 120.904 119.800 -0.077 0.000 2.046 119 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 119 Q C 1.854 177.774 176.000 -0.133 0.000 0.975 119 Q CA 1.891 57.638 55.803 -0.093 0.000 0.836 119 Q CB -0.262 28.430 28.738 -0.078 0.000 0.896 119 Q HN 0.570 nan 8.270 nan 0.000 0.428 120 G N 1.288 110.003 108.800 -0.141 0.000 2.446 120 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 120 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 120 G C 1.447 176.195 174.900 -0.252 0.000 1.168 120 G CA 0.725 45.724 45.100 -0.168 0.000 0.771 120 G HN 0.312 nan 8.290 nan 0.000 0.551 121 L N -0.270 120.765 121.223 -0.315 0.000 2.012 121 L HA -0.149 4.191 4.340 0.000 0.000 0.210 121 L C 3.058 179.448 176.870 -0.800 0.000 1.073 121 L CA 1.207 55.684 54.840 -0.605 0.000 0.748 121 L CB -0.497 41.295 42.059 -0.445 0.000 0.891 121 L HN 0.426 nan 8.230 nan 0.000 0.431 122 C N 0.452 119.545 119.300 -0.344 0.000 2.413 122 C HA -0.199 4.261 4.460 0.000 0.000 0.278 122 C C 2.865 177.802 174.990 -0.090 0.000 1.224 122 C CA 1.142 60.092 59.018 -0.114 0.000 1.732 122 C CB -0.610 27.110 27.740 -0.033 0.000 2.050 122 C HN 0.399 nan 8.230 nan 0.000 0.463 123 K N 0.011 120.339 120.400 -0.120 0.000 2.147 123 K HA -0.095 4.225 4.320 0.000 0.000 0.205 123 K C 1.859 178.450 176.600 -0.015 0.000 1.049 123 K CA 1.258 57.523 56.287 -0.037 0.000 0.936 123 K CB -0.306 32.124 32.500 -0.117 0.000 0.722 123 K HN 0.460 nan 8.250 nan 0.000 0.446 124 V N 1.108 120.928 119.914 -0.157 0.000 2.332 124 V HA -0.254 3.866 4.120 0.000 0.000 0.248 124 V C 1.951 178.022 176.094 -0.038 0.000 1.055 124 V CA 1.824 64.024 62.300 -0.168 0.000 1.038 124 V CB -0.492 31.131 31.823 -0.334 0.000 0.651 124 V HN 0.250 nan 8.190 nan 0.000 0.450 125 F N 0.106 120.037 119.950 -0.031 0.000 2.113 125 F HA -0.143 4.384 4.527 0.000 0.000 0.297 125 F C 2.539 178.387 175.800 0.081 0.000 1.103 125 F CA 1.246 59.253 58.000 0.012 0.000 1.248 125 F CB -0.275 38.723 39.000 -0.003 0.000 0.999 125 F HN 0.171 nan 8.300 nan 0.000 0.475 126 E N 0.278 120.634 120.200 0.261 0.000 2.171 126 E HA -0.295 4.055 4.350 0.000 0.000 0.197 126 E C 2.054 178.746 176.600 0.153 0.000 0.997 126 E CA 1.550 58.065 56.400 0.191 0.000 0.810 126 E CB -0.278 29.548 29.700 0.210 0.000 0.738 126 E HN 0.490 nan 8.360 nan 0.000 0.467 127 M N 0.259 119.951 119.600 0.153 0.000 2.447 127 M HA -0.008 4.472 4.480 0.000 0.000 0.264 127 M C 1.585 177.981 176.300 0.160 0.000 1.095 127 M CA 1.305 56.682 55.300 0.128 0.000 1.125 127 M CB 0.284 32.950 32.600 0.110 0.000 1.389 127 M HN 0.040 nan 8.290 nan 0.000 0.459 128 I N -0.069 120.631 120.570 0.217 0.000 3.081 128 I HA 0.144 4.314 4.170 0.000 0.000 0.274 128 I C 0.480 176.738 176.117 0.234 0.000 1.178 128 I CA 0.179 61.648 61.300 0.281 0.000 1.460 128 I CB 0.411 38.660 38.000 0.415 0.000 1.137 128 I HN 0.108 nan 8.210 nan 0.000 0.443 129 I N 2.017 122.709 120.570 0.202 0.000 2.354 129 I HA 0.222 4.393 4.170 0.000 0.000 0.292 129 I C -0.625 175.533 176.117 0.069 0.000 0.989 129 I CA -0.379 61.005 61.300 0.140 0.000 1.188 129 I CB 0.986 39.076 38.000 0.149 0.000 1.342 129 I HN 0.097 nan 8.210 nan 0.000 0.457 130 N N 7.511 126.231 118.700 0.033 0.000 2.399 130 N HA 0.406 5.146 4.740 0.000 0.000 0.295 130 N C -2.597 172.906 175.510 -0.011 0.000 1.048 130 N CA -1.709 51.346 53.050 0.010 0.000 0.886 130 N CB 1.644 40.133 38.487 0.003 0.000 1.185 130 N HN 0.165 nan 8.380 nan 0.000 0.487 131 P HA 0.032 nan 4.420 nan 0.000 0.261 131 P C 0.795 178.078 177.300 -0.028 0.000 1.173 131 P CA 0.827 63.908 63.100 -0.030 0.000 0.760 131 P CB 0.245 31.927 31.700 -0.031 0.000 0.783 132 G N 1.756 110.535 108.800 -0.035 0.000 2.176 132 G HA2 -0.197 3.763 3.960 0.000 0.000 0.253 132 G HA3 -0.197 3.763 3.960 0.000 0.000 0.253 132 G C 0.051 174.930 174.900 -0.035 0.000 0.979 132 G CA -0.291 44.792 45.100 -0.029 0.000 0.641 132 G HN 0.480 nan 8.290 nan 0.000 0.530 133 D N 0.715 121.085 120.400 -0.050 0.000 2.357 133 D HA 0.378 5.019 4.640 0.000 0.000 0.242 133 D C 0.496 176.727 176.300 -0.115 0.000 1.153 133 D CA -0.097 53.859 54.000 -0.074 0.000 0.918 133 D CB 0.409 41.167 40.800 -0.070 0.000 1.181 133 D HN 0.166 nan 8.370 nan 0.000 0.435 134 N N 0.051 118.664 118.700 -0.146 0.000 2.430 134 N HA 0.447 5.187 4.740 0.000 0.000 0.292 134 N C -0.662 174.638 175.510 -0.350 0.000 1.051 134 N CA -0.452 52.491 53.050 -0.178 0.000 0.917 134 N CB 1.777 40.205 38.487 -0.098 0.000 1.164 134 N HN 0.178 nan 8.380 nan 0.000 0.484 135 V N -0.882 118.804 119.914 -0.380 0.000 3.049 135 V HA 0.653 4.773 4.120 0.000 0.000 0.309 135 V C -0.960 174.923 176.094 -0.352 0.000 1.148 135 V CA -1.030 60.906 62.300 -0.605 0.000 0.990 135 V CB 1.821 33.114 31.823 -0.884 0.000 1.039 135 V HN 0.372 nan 8.190 nan 0.000 0.430 136 L N 4.690 125.718 121.223 -0.325 0.000 2.333 136 L HA 0.883 5.223 4.340 0.000 0.000 0.280 136 L C -0.539 176.333 176.870 0.002 0.000 1.004 136 L CA -0.434 54.304 54.840 -0.171 0.000 0.820 136 L CB 1.511 43.400 42.059 -0.282 0.000 1.247 136 L HN 0.840 nan 8.230 nan 0.000 0.416 137 L N -0.126 121.120 121.223 0.038 0.000 2.389 137 L HA 0.756 5.096 4.340 0.000 0.000 0.249 137 L C -1.410 175.503 176.870 0.072 0.000 1.083 137 L CA -0.801 54.113 54.840 0.124 0.000 0.876 137 L CB 1.513 43.743 42.059 0.284 0.000 1.489 137 L HN 0.437 nan 8.230 nan 0.000 0.412 138 D N -0.824 119.622 120.400 0.078 0.000 2.256 138 D HA 0.308 4.948 4.640 0.000 0.000 0.240 138 D C -0.916 175.392 176.300 0.013 0.000 1.062 138 D CA -0.292 53.733 54.000 0.041 0.000 0.832 138 D CB 1.708 42.523 40.800 0.025 0.000 1.135 138 D HN 0.715 nan 8.370 nan 0.000 0.484 139 E N 2.186 122.386 120.200 0.000 0.000 2.283 139 E HA 0.309 4.660 4.350 0.000 0.000 0.278 139 E C -2.231 174.291 176.600 -0.129 0.000 1.027 139 E CA -1.801 54.541 56.400 -0.097 0.000 0.843 139 E CB 1.007 30.714 29.700 0.011 0.000 1.062 139 E HN 0.294 nan 8.360 nan 0.000 0.401 140 P HA 0.120 nan 4.420 nan 0.000 0.276 140 P C -1.337 175.781 177.300 -0.304 0.000 1.230 140 P CA -0.161 62.590 63.100 -0.583 0.000 0.776 140 P CB 0.984 32.146 31.700 -0.897 0.000 0.888 141 A N 3.154 125.879 122.820 -0.159 0.000 2.374 141 A HA 0.473 4.793 4.320 0.000 0.000 0.317 141 A C -1.073 176.615 177.584 0.172 0.000 1.094 141 A CA -0.767 51.301 52.037 0.052 0.000 0.765 141 A CB 0.503 19.550 19.000 0.078 0.000 1.268 141 A HN 0.534 nan 8.150 nan 0.000 0.438 142 Y N 2.508 122.903 120.300 0.159 0.000 2.810 142 Y HA 0.109 4.659 4.550 0.000 0.000 0.332 142 Y C 1.726 177.677 175.900 0.084 0.000 1.243 142 Y CA 0.623 58.849 58.100 0.211 0.000 1.537 142 Y CB 0.659 39.247 38.460 0.214 0.000 1.265 142 Y HN 0.909 nan 8.280 nan 0.000 0.572 143 S N 3.826 119.298 115.700 -0.380 0.000 2.365 143 S HA -0.203 4.267 4.470 0.000 0.000 0.225 143 S C 2.149 176.309 174.600 -0.732 0.000 1.039 143 S CA 1.468 59.307 58.200 -0.601 0.000 1.033 143 S CB -1.420 61.378 63.200 -0.669 0.000 0.887 143 S HN 1.015 nan 8.310 nan 0.000 0.447 144 G N 1.072 109.076 108.800 -1.326 0.000 2.469 144 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 144 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 144 G C 1.529 176.153 174.900 -0.459 0.000 1.150 144 G CA 1.581 46.200 45.100 -0.801 0.000 0.763 144 G HN 0.607 nan 8.290 nan 0.000 0.561 145 T N 1.399 115.663 114.554 -0.483 0.000 2.777 145 T HA -0.023 4.327 4.350 0.000 0.000 0.266 145 T C 2.445 176.972 174.700 -0.288 0.000 1.040 145 T CA 1.048 63.001 62.100 -0.245 0.000 1.141 145 T CB -0.193 68.513 68.868 -0.270 0.000 0.868 145 T HN 0.206 nan 8.240 nan 0.000 0.444 146 L N 0.846 121.907 121.223 -0.270 0.000 2.017 146 L HA -0.113 4.227 4.340 0.000 0.000 0.208 146 L C 2.972 179.750 176.870 -0.153 0.000 1.073 146 L CA 1.066 55.785 54.840 -0.201 0.000 0.745 146 L CB -0.684 41.268 42.059 -0.178 0.000 0.894 146 L HN 0.136 nan 8.230 nan 0.000 0.432 147 Q N -0.588 119.103 119.800 -0.182 0.000 2.291 147 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 147 Q C 2.433 178.402 176.000 -0.051 0.000 0.976 147 Q CA 1.428 57.163 55.803 -0.114 0.000 0.875 147 Q CB -0.323 28.328 28.738 -0.145 0.000 0.927 147 Q HN 0.410 nan 8.270 nan 0.000 0.450 148 S N 0.211 115.865 115.700 -0.077 0.000 2.357 148 S HA 0.030 4.500 4.470 0.000 0.000 0.221 148 S C 1.929 176.491 174.600 -0.064 0.000 1.031 148 S CA 0.419 58.608 58.200 -0.017 0.000 0.982 148 S CB 0.039 63.279 63.200 0.066 0.000 0.853 148 S HN 0.275 nan 8.310 nan 0.000 0.458 149 L N 0.721 121.841 121.223 -0.173 0.000 2.156 149 L HA -0.050 4.290 4.340 0.000 0.000 0.208 149 L C 2.533 179.353 176.870 -0.083 0.000 1.095 149 L CA 1.257 55.965 54.840 -0.220 0.000 0.770 149 L CB -0.689 41.183 42.059 -0.312 0.000 0.914 149 L HN 0.523 nan 8.230 nan 0.000 0.439 150 H N 1.626 120.622 119.070 -0.124 0.000 2.267 150 H HA -0.121 4.435 4.556 0.000 0.000 0.297 150 H C -0.604 174.688 175.328 -0.060 0.000 1.080 150 H CA 1.877 57.873 56.048 -0.087 0.000 1.278 150 H CB -0.804 28.911 29.762 -0.079 0.000 1.365 150 H HN 0.167 nan 8.280 nan 0.000 0.489 151 P HA -0.097 nan 4.420 nan 0.000 0.226 151 P C 1.620 178.830 177.300 -0.150 0.000 1.153 151 P CA 0.594 63.562 63.100 -0.219 0.000 0.777 151 P CB -0.024 31.642 31.700 -0.057 0.000 0.794 152 L N -0.851 120.312 121.223 -0.099 0.000 2.551 152 L HA 0.084 4.424 4.340 0.000 0.000 0.228 152 L C 1.480 178.304 176.870 -0.075 0.000 1.153 152 L CA 1.546 56.353 54.840 -0.055 0.000 0.851 152 L CB -1.850 40.200 42.059 -0.016 0.000 0.959 152 L HN 0.161 nan 8.230 nan 0.000 0.451 153 G N 0.851 109.574 108.800 -0.129 0.000 2.305 153 G HA2 -0.318 3.642 3.960 0.000 0.000 0.287 153 G HA3 -0.318 3.642 3.960 0.000 0.000 0.287 153 G C 0.607 175.457 174.900 -0.082 0.000 1.036 153 G CA 0.417 45.446 45.100 -0.119 0.000 0.887 153 G HN 0.526 nan 8.290 nan 0.000 0.505 154 C N -1.100 118.148 119.300 -0.086 0.000 2.500 154 C HA 0.737 5.197 4.460 0.000 0.000 0.367 154 C C 0.826 175.769 174.990 -0.080 0.000 1.283 154 C CA -1.464 57.500 59.018 -0.091 0.000 2.456 154 C CB 1.213 28.875 27.740 -0.129 0.000 2.457 154 C HN 0.622 nan 8.230 nan 0.000 0.632 155 N N 0.495 119.148 118.700 -0.077 0.000 2.422 155 N HA 0.416 5.157 4.740 0.000 0.000 0.266 155 N C -1.139 174.325 175.510 -0.077 0.000 1.007 155 N CA -0.391 52.625 53.050 -0.056 0.000 0.941 155 N CB 0.582 39.052 38.487 -0.029 0.000 1.115 155 N HN 0.688 nan 8.380 nan 0.000 0.492 156 I N 4.784 125.318 120.570 -0.059 0.000 2.352 156 I HA 0.228 4.398 4.170 0.000 0.000 0.290 156 I C 0.295 176.389 176.117 -0.038 0.000 1.036 156 I CA -0.277 60.983 61.300 -0.067 0.000 1.336 156 I CB 0.875 38.840 38.000 -0.058 0.000 1.407 156 I HN 0.336 nan 8.210 nan 0.000 0.497 157 I N 6.078 126.619 120.570 -0.049 0.000 2.330 157 I HA 0.186 4.356 4.170 0.000 0.000 0.286 157 I C 0.129 176.237 176.117 -0.014 0.000 1.025 157 I CA -0.610 60.678 61.300 -0.021 0.000 1.197 157 I CB 0.784 38.778 38.000 -0.010 0.000 1.358 157 I HN 0.561 nan 8.210 nan 0.000 0.467 158 N N 5.741 124.447 118.700 0.011 0.000 2.492 158 N HA 0.153 4.893 4.740 0.000 0.000 0.262 158 N C -0.862 174.663 175.510 0.026 0.000 1.202 158 N CA 0.175 53.243 53.050 0.030 0.000 0.926 158 N CB 1.103 39.625 38.487 0.059 0.000 1.078 158 N HN 0.265 nan 8.380 nan 0.000 0.454 159 V N 1.685 121.616 119.914 0.029 0.000 2.667 159 V HA 0.699 4.819 4.120 0.000 0.000 0.308 159 V C 0.231 176.352 176.094 0.045 0.000 1.048 159 V CA -1.145 61.172 62.300 0.029 0.000 0.928 159 V CB 1.442 33.276 31.823 0.020 0.000 1.004 159 V HN 0.837 nan 8.190 nan 0.000 0.444 160 A N 2.869 125.719 122.820 0.049 0.000 2.327 160 A HA 0.794 5.115 4.320 0.000 0.000 0.283 160 A C 0.298 177.916 177.584 0.056 0.000 1.127 160 A CA -0.098 51.977 52.037 0.062 0.000 0.810 160 A CB 0.623 19.663 19.000 0.066 0.000 1.066 160 A HN 1.119 nan 8.150 nan 0.000 0.492 161 S N 0.820 116.556 115.700 0.060 0.000 2.677 161 S HA 0.899 5.370 4.470 0.000 0.000 0.304 161 S C -0.835 173.797 174.600 0.054 0.000 1.108 161 S CA -0.096 58.130 58.200 0.043 0.000 0.944 161 S CB 1.909 65.120 63.200 0.018 0.000 1.127 161 S HN 0.944 nan 8.310 nan 0.000 0.511 162 D N -0.539 119.874 120.400 0.022 0.000 3.376 162 D HA 0.231 4.871 4.640 0.000 0.000 0.344 162 D C 0.281 176.505 176.300 -0.126 0.000 1.428 162 D CA -0.598 53.404 54.000 0.003 0.000 0.949 162 D CB -0.625 40.188 40.800 0.022 0.000 1.451 162 D HN 0.369 nan 8.370 nan 0.000 0.578 163 E N -0.341 119.680 120.200 -0.299 0.000 2.324 163 E HA -0.094 4.257 4.350 0.000 0.000 0.205 163 E C 0.568 177.068 176.600 -0.167 0.000 1.031 163 E CA 1.915 58.056 56.400 -0.431 0.000 0.836 163 E CB -0.263 29.246 29.700 -0.318 0.000 0.742 163 E HN 0.285 nan 8.360 nan 0.000 0.491 164 S N -0.365 115.283 115.700 -0.087 0.000 2.711 164 S HA 0.467 4.937 4.470 0.000 0.000 0.247 164 S C 0.341 174.936 174.600 -0.009 0.000 1.079 164 S CA -0.044 58.135 58.200 -0.034 0.000 1.050 164 S CB 0.585 63.773 63.200 -0.018 0.000 0.885 164 S HN 0.527 nan 8.310 nan 0.000 0.498 165 G N 2.780 111.572 108.800 -0.013 0.000 2.697 165 G HA2 -0.250 3.710 3.960 0.000 0.000 0.240 165 G HA3 -0.250 3.710 3.960 0.000 0.000 0.240 165 G C -0.025 174.889 174.900 0.024 0.000 1.346 165 G CA -0.333 44.771 45.100 0.007 0.000 0.887 165 G HN 0.724 nan 8.290 nan 0.000 0.569 166 I N -0.828 119.768 120.570 0.043 0.000 2.872 166 I HA 0.399 4.569 4.170 0.000 0.000 0.291 166 I C 0.587 176.739 176.117 0.059 0.000 1.216 166 I CA 0.004 61.335 61.300 0.052 0.000 1.424 166 I CB 0.516 38.553 38.000 0.062 0.000 1.351 166 I HN 0.567 nan 8.210 nan 0.000 0.592 167 V N 8.643 128.590 119.914 0.055 0.000 2.368 167 V HA 0.174 4.294 4.120 0.000 0.000 0.266 167 V C -1.330 174.803 176.094 0.064 0.000 1.045 167 V CA -1.012 61.321 62.300 0.055 0.000 0.899 167 V CB 0.613 32.466 31.823 0.049 0.000 1.006 167 V HN 0.713 nan 8.190 nan 0.000 0.470 168 P HA -0.139 nan 4.420 nan 0.000 0.216 168 P C 1.129 178.475 177.300 0.077 0.000 1.150 168 P CA 1.151 64.304 63.100 0.089 0.000 0.843 168 P CB 0.301 32.056 31.700 0.093 0.000 0.787 169 D N -1.192 119.246 120.400 0.063 0.000 2.123 169 D HA -0.144 4.496 4.640 0.000 0.000 0.196 169 D C 2.116 178.443 176.300 0.046 0.000 0.992 169 D CA 1.400 55.432 54.000 0.054 0.000 0.833 169 D CB -0.861 39.966 40.800 0.046 0.000 0.954 169 D HN 0.102 nan 8.370 nan 0.000 0.455 170 S N -0.196 115.530 115.700 0.045 0.000 2.370 170 S HA -0.158 4.312 4.470 0.000 0.000 0.226 170 S C 1.893 176.511 174.600 0.030 0.000 1.033 170 S CA 0.709 58.931 58.200 0.036 0.000 1.011 170 S CB -0.260 62.964 63.200 0.040 0.000 0.852 170 S HN 0.167 nan 8.310 nan 0.000 0.457 171 L N 1.868 123.117 121.223 0.043 0.000 1.988 171 L HA 0.086 4.427 4.340 0.000 0.000 0.207 171 L C 2.517 179.403 176.870 0.028 0.000 1.071 171 L CA 2.016 56.881 54.840 0.042 0.000 0.744 171 L CB -1.007 41.102 42.059 0.083 0.000 0.893 171 L HN 0.270 nan 8.230 nan 0.000 0.433 172 R N -0.364 120.166 120.500 0.051 0.000 2.162 172 R HA -0.243 4.098 4.340 0.000 0.000 0.245 172 R C 1.879 178.187 176.300 0.013 0.000 1.129 172 R CA 2.405 58.535 56.100 0.050 0.000 0.940 172 R CB -0.484 29.859 30.300 0.072 0.000 0.875 172 R HN 0.536 nan 8.270 nan 0.000 0.437 173 D N -0.395 120.013 120.400 0.012 0.000 2.234 173 D HA -0.070 4.570 4.640 0.000 0.000 0.205 173 D C 1.913 178.191 176.300 -0.038 0.000 0.962 173 D CA 0.836 54.833 54.000 -0.004 0.000 0.855 173 D CB -0.035 40.768 40.800 0.005 0.000 0.951 173 D HN 0.368 nan 8.370 nan 0.000 0.500 174 I N 0.603 121.153 120.570 -0.034 0.000 2.315 174 I HA -0.179 3.991 4.170 0.000 0.000 0.248 174 I C 2.243 178.327 176.117 -0.056 0.000 1.117 174 I CA 0.660 61.931 61.300 -0.050 0.000 1.404 174 I CB -0.008 37.985 38.000 -0.012 0.000 1.071 174 I HN -0.062 nan 8.210 nan 0.000 0.419 175 L N 0.376 121.566 121.223 -0.054 0.000 2.376 175 L HA -0.093 4.247 4.340 0.000 0.000 0.219 175 L C 2.412 179.241 176.870 -0.067 0.000 1.133 175 L CA 0.833 55.615 54.840 -0.097 0.000 0.816 175 L CB -0.314 41.395 42.059 -0.584 0.000 0.933 175 L HN 0.320 nan 8.230 nan 0.000 0.449 176 S N -1.184 114.478 115.700 -0.063 0.000 2.607 176 S HA -0.069 4.401 4.470 0.000 0.000 0.224 176 S C 1.760 176.312 174.600 -0.080 0.000 0.969 176 S CA -0.007 58.207 58.200 0.024 0.000 0.927 176 S CB -0.275 62.945 63.200 0.033 0.000 0.772 176 S HN 0.333 nan 8.310 nan 0.000 0.533 177 R N 0.175 120.479 120.500 -0.327 0.000 2.303 177 R HA 0.055 4.395 4.340 0.000 0.000 0.225 177 R C 0.023 175.909 176.300 -0.691 0.000 1.114 177 R CA 0.988 56.670 56.100 -0.697 0.000 1.007 177 R CB 0.048 29.450 30.300 -1.496 0.000 0.861 177 R HN 0.532 nan 8.270 nan 0.000 0.471 178 W N 0.522 121.882 121.300 0.099 0.000 2.975 178 W HA 0.318 4.978 4.660 0.000 0.000 0.342 178 W C -0.318 176.344 176.519 0.239 0.000 1.168 178 W CA -1.035 56.409 57.345 0.165 0.000 1.141 178 W CB 0.714 30.302 29.460 0.213 0.000 1.445 178 W HN -0.225 nan 8.180 nan 0.000 0.560 179 K N 0.536 121.175 120.400 0.398 0.000 2.087 179 K HA 0.393 4.713 4.320 0.000 0.000 0.255 179 K C -2.195 174.487 176.600 0.137 0.000 0.988 179 K CA -1.562 54.868 56.287 0.237 0.000 0.915 179 K CB 1.095 33.669 32.500 0.124 0.000 1.043 179 K HN -0.119 nan 8.250 nan 0.000 0.457 180 P HA -0.022 nan 4.420 nan 0.000 0.251 180 P C -0.256 176.963 177.300 -0.135 0.000 1.251 180 P CA 0.852 63.756 63.100 -0.327 0.000 0.763 180 P CB 0.130 31.591 31.700 -0.398 0.000 1.067 181 E N -1.375 118.804 120.200 -0.036 0.000 2.447 181 E HA -0.010 4.340 4.350 0.000 0.000 0.204 181 E C 1.129 177.730 176.600 0.001 0.000 0.977 181 E CA 0.237 56.624 56.400 -0.021 0.000 0.950 181 E CB -0.236 29.462 29.700 -0.004 0.000 0.975 181 E HN 0.196 nan 8.360 nan 0.000 0.496 182 D N 1.066 121.490 120.400 0.041 0.000 2.347 182 D HA -0.015 4.625 4.640 0.000 0.000 0.215 182 D C 1.686 177.964 176.300 -0.036 0.000 0.976 182 D CA 0.707 54.730 54.000 0.038 0.000 0.884 182 D CB 0.087 40.968 40.800 0.136 0.000 0.915 182 D HN 0.176 nan 8.370 nan 0.000 0.526 183 A N 1.308 124.101 122.820 -0.046 0.000 1.997 183 A HA -0.236 4.085 4.320 0.000 0.000 0.221 183 A C 2.007 179.543 177.584 -0.080 0.000 1.172 183 A CA 1.421 53.418 52.037 -0.067 0.000 0.645 183 A CB -0.399 18.570 19.000 -0.052 0.000 0.813 183 A HN 0.066 nan 8.150 nan 0.000 0.454 184 K N -0.723 119.639 120.400 -0.064 0.000 2.504 184 K HA 0.161 4.482 4.320 0.000 0.000 0.199 184 K C -0.406 176.154 176.600 -0.066 0.000 1.028 184 K CA 0.121 56.367 56.287 -0.068 0.000 1.164 184 K CB -0.229 32.240 32.500 -0.052 0.000 0.877 184 K HN 0.561 nan 8.250 nan 0.000 0.508 185 N N -0.689 117.971 118.700 -0.067 0.000 2.969 185 N HA 0.088 4.828 4.740 0.000 0.000 0.230 185 N C -2.574 172.908 175.510 -0.046 0.000 1.397 185 N CA -0.989 52.034 53.050 -0.044 0.000 0.762 185 N CB 1.209 39.685 38.487 -0.017 0.000 1.495 185 N HN -0.200 nan 8.380 nan 0.000 0.583 186 P HA -0.186 nan 4.420 nan 0.000 0.214 186 P C 1.035 178.312 177.300 -0.038 0.000 1.162 186 P CA 1.374 64.436 63.100 -0.063 0.000 0.879 186 P CB 0.258 31.923 31.700 -0.059 0.000 0.786 187 Q N 0.093 119.884 119.800 -0.016 0.000 2.437 187 Q HA -0.078 4.263 4.340 0.000 0.000 0.210 187 Q C 1.443 177.463 176.000 0.033 0.000 0.972 187 Q CA 1.220 57.025 55.803 0.004 0.000 0.903 187 Q CB -1.228 27.514 28.738 0.005 0.000 0.967 187 Q HN 0.308 nan 8.270 nan 0.000 0.486 188 K N 0.508 120.933 120.400 0.041 0.000 2.211 188 K HA -0.055 4.265 4.320 0.000 0.000 0.203 188 K C 0.122 176.794 176.600 0.120 0.000 1.050 188 K CA 0.643 56.994 56.287 0.107 0.000 0.945 188 K CB -0.163 32.405 32.500 0.113 0.000 0.732 188 K HN 0.241 nan 8.250 nan 0.000 0.451 189 N N 1.514 120.211 118.700 -0.005 0.000 2.771 189 N HA -0.114 4.626 4.740 0.000 0.000 0.249 189 N C -0.927 174.453 175.510 -0.216 0.000 1.069 189 N CA 0.918 53.940 53.050 -0.047 0.000 0.688 189 N CB -1.377 37.136 38.487 0.042 0.000 0.928 189 N HN 0.427 nan 8.380 nan 0.000 0.551 190 T N -1.967 112.317 114.554 -0.451 0.000 2.856 190 T HA 0.451 4.801 4.350 0.000 0.000 0.306 190 T C -2.214 172.182 174.700 -0.506 0.000 1.062 190 T CA -1.224 60.356 62.100 -0.867 0.000 1.083 190 T CB 0.902 69.365 68.868 -0.675 0.000 0.984 190 T HN 0.024 nan 8.240 nan 0.000 0.542 191 P HA 0.067 nan 4.420 nan 0.000 0.261 191 P C 0.730 177.946 177.300 -0.140 0.000 1.173 191 P CA -0.216 62.667 63.100 -0.363 0.000 0.760 191 P CB 0.452 31.855 31.700 -0.495 0.000 0.783 192 K N 2.739 123.049 120.400 -0.151 0.000 2.155 192 K HA 0.034 4.354 4.320 0.000 0.000 0.203 192 K C 0.815 177.583 176.600 0.281 0.000 1.052 192 K CA 1.275 57.641 56.287 0.132 0.000 0.948 192 K CB -0.269 32.316 32.500 0.141 0.000 0.728 192 K HN 0.645 nan 8.250 nan 0.000 0.448 193 F N -2.370 117.598 119.950 0.030 0.000 2.703 193 F HA 0.387 4.914 4.527 0.000 0.000 0.308 193 F C -1.141 174.520 175.800 -0.232 0.000 1.126 193 F CA -1.693 56.301 58.000 -0.010 0.000 0.959 193 F CB 0.678 39.718 39.000 0.066 0.000 1.297 193 F HN -0.295 nan 8.300 nan 0.000 0.441 194 L N 4.124 125.364 121.223 0.028 0.000 2.295 194 L HA 0.388 4.728 4.340 0.000 0.000 0.288 194 L C -1.013 175.999 176.870 0.236 0.000 1.079 194 L CA -0.428 54.411 54.840 -0.001 0.000 0.830 194 L CB 0.118 42.141 42.059 -0.060 0.000 1.200 194 L HN 0.705 nan 8.230 nan 0.000 0.438 195 Y N 4.787 125.249 120.300 0.270 0.000 2.336 195 Y HA 0.532 5.082 4.550 0.000 0.000 0.335 195 Y C -0.031 175.916 175.900 0.078 0.000 1.046 195 Y CA 0.294 58.496 58.100 0.170 0.000 1.198 195 Y CB 0.880 39.496 38.460 0.260 0.000 1.182 195 Y HN 0.706 nan 8.280 nan 0.000 0.502 196 T N 5.018 119.222 114.554 -0.583 0.000 2.868 196 T HA 0.485 4.835 4.350 0.000 0.000 0.306 196 T C -1.838 172.505 174.700 -0.595 0.000 1.224 196 T CA -0.680 61.080 62.100 -0.567 0.000 1.012 196 T CB 1.007 69.784 68.868 -0.152 0.000 1.221 196 T HN 0.380 nan 8.240 nan 0.000 0.499 197 V N 5.717 125.422 119.914 -0.349 0.000 2.304 197 V HA 0.355 4.475 4.120 0.000 0.000 0.269 197 V C -1.588 174.490 176.094 -0.027 0.000 1.036 197 V CA -1.384 60.835 62.300 -0.135 0.000 0.840 197 V CB 1.209 33.026 31.823 -0.010 0.000 1.036 197 V HN 0.719 nan 8.190 nan 0.000 0.466 198 P HA 0.124 nan 4.420 nan 0.000 0.255 198 P C 0.035 177.361 177.300 0.042 0.000 1.248 198 P CA 0.261 63.398 63.100 0.062 0.000 0.807 198 P CB 0.450 32.231 31.700 0.135 0.000 1.150 199 N N 0.382 119.115 118.700 0.055 0.000 2.558 199 N HA 0.290 5.030 4.740 0.000 0.000 0.285 199 N C 0.137 175.668 175.510 0.034 0.000 1.112 199 N CA -0.152 52.922 53.050 0.041 0.000 0.857 199 N CB 1.572 40.098 38.487 0.066 0.000 1.376 199 N HN -0.012 nan 8.380 nan 0.000 0.526 200 G N 2.260 111.032 108.800 -0.047 0.000 2.338 200 G HA2 -0.320 3.640 3.960 0.000 0.000 0.296 200 G HA3 -0.320 3.640 3.960 0.000 0.000 0.296 200 G C 0.265 175.072 174.900 -0.154 0.000 1.040 200 G CA 0.099 45.115 45.100 -0.140 0.000 1.004 200 G HN 0.799 nan 8.290 nan 0.000 0.509 201 N N -0.086 118.579 118.700 -0.058 0.000 2.034 201 N HA -0.135 4.605 4.740 0.000 0.000 0.293 201 N C 0.369 175.802 175.510 -0.129 0.000 1.336 201 N CA 0.184 53.197 53.050 -0.061 0.000 0.819 201 N CB 0.131 38.550 38.487 -0.113 0.000 1.071 201 N HN 0.359 nan 8.380 nan 0.000 0.495 202 N N 4.940 123.624 118.700 -0.027 0.000 2.400 202 N HA 0.059 4.799 4.740 0.000 0.000 0.278 202 N C -1.950 173.394 175.510 -0.276 0.000 1.247 202 N CA -1.514 51.458 53.050 -0.131 0.000 0.970 202 N CB 0.602 39.130 38.487 0.068 0.000 1.312 202 N HN 0.506 nan 8.380 nan 0.000 0.488 203 P HA 0.140 nan 4.420 nan 0.000 0.323 203 P C 0.551 177.369 177.300 -0.803 0.000 1.344 203 P CA 0.099 62.562 63.100 -1.063 0.000 1.189 203 P CB 0.555 31.021 31.700 -2.058 0.000 1.622 204 T N -4.551 109.590 114.554 -0.689 0.000 3.010 204 T HA 0.290 4.640 4.350 0.000 0.000 0.252 204 T C 1.752 176.444 174.700 -0.013 0.000 1.047 204 T CA 1.376 63.167 62.100 -0.515 0.000 1.140 204 T CB -0.956 67.600 68.868 -0.519 0.000 0.885 204 T HN 0.115 nan 8.240 nan 0.000 0.464 205 G N 1.789 110.573 108.800 -0.026 0.000 2.199 205 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 205 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 205 G C -0.054 174.887 174.900 0.067 0.000 0.982 205 G CA 0.032 45.179 45.100 0.079 0.000 0.632 205 G HN 0.729 nan 8.290 nan 0.000 0.529 206 N N 0.659 119.374 118.700 0.025 0.000 2.479 206 N HA 0.485 5.225 4.740 0.000 0.000 0.257 206 N C -0.182 175.325 175.510 -0.006 0.000 1.232 206 N CA 0.618 53.675 53.050 0.011 0.000 0.920 206 N CB 0.761 39.233 38.487 -0.025 0.000 1.105 206 N HN 0.195 nan 8.380 nan 0.000 0.444 207 S N 1.229 116.929 115.700 0.000 0.000 2.482 207 S HA 0.322 4.792 4.470 0.000 0.000 0.303 207 S C 0.009 174.609 174.600 -0.001 0.000 1.091 207 S CA -0.765 57.434 58.200 -0.002 0.000 1.057 207 S CB 0.935 64.132 63.200 -0.005 0.000 1.031 207 S HN 0.316 nan 8.310 nan 0.000 0.485 208 L N 3.071 124.298 121.223 0.007 0.000 2.543 208 L HA 0.048 4.388 4.340 0.000 0.000 0.285 208 L C 1.414 178.272 176.870 -0.019 0.000 1.236 208 L CA 0.158 55.001 54.840 0.005 0.000 0.871 208 L CB 0.224 42.297 42.059 0.023 0.000 1.121 208 L HN 0.783 nan 8.230 nan 0.000 0.501 209 T N -1.288 113.255 114.554 -0.019 0.000 2.852 209 T HA 0.130 4.480 4.350 0.000 0.000 0.281 209 T C 0.979 175.646 174.700 -0.055 0.000 0.993 209 T CA -0.286 61.799 62.100 -0.026 0.000 0.933 209 T CB 1.519 70.381 68.868 -0.011 0.000 1.187 209 T HN 0.510 nan 8.240 nan 0.000 0.559 210 S N -0.485 115.188 115.700 -0.045 0.000 2.362 210 S HA -0.045 4.426 4.470 0.000 0.000 0.221 210 S C 1.940 176.511 174.600 -0.049 0.000 1.032 210 S CA 1.121 59.284 58.200 -0.061 0.000 0.973 210 S CB -0.748 62.433 63.200 -0.033 0.000 0.849 210 S HN 0.775 nan 8.310 nan 0.000 0.465 211 E N 1.273 121.461 120.200 -0.020 0.000 2.049 211 E HA -0.122 4.229 4.350 0.000 0.000 0.198 211 E C 2.383 178.990 176.600 0.013 0.000 1.007 211 E CA 1.349 57.749 56.400 -0.001 0.000 0.809 211 E CB -0.146 29.559 29.700 0.009 0.000 0.749 211 E HN 0.370 nan 8.360 nan 0.000 0.450 212 R N 0.689 121.198 120.500 0.015 0.000 2.083 212 R HA -0.146 4.194 4.340 0.000 0.000 0.237 212 R C 2.314 178.651 176.300 0.063 0.000 1.137 212 R CA 1.541 57.668 56.100 0.045 0.000 0.951 212 R CB -0.406 29.922 30.300 0.046 0.000 0.851 212 R HN 0.141 nan 8.270 nan 0.000 0.434 213 K N 0.778 121.153 120.400 -0.043 0.000 2.015 213 K HA -0.201 4.120 4.320 0.000 0.000 0.216 213 K C 2.198 178.835 176.600 0.061 0.000 1.052 213 K CA 1.308 57.489 56.287 -0.177 0.000 0.937 213 K CB -0.195 31.905 32.500 -0.666 0.000 0.719 213 K HN 0.007 nan 8.250 nan 0.000 0.446 214 K N 1.540 121.952 120.400 0.019 0.000 2.059 214 K HA -0.240 4.080 4.320 0.000 0.000 0.212 214 K C 1.966 178.673 176.600 0.178 0.000 1.050 214 K CA 1.740 58.081 56.287 0.090 0.000 0.927 214 K CB -0.132 32.386 32.500 0.028 0.000 0.714 214 K HN 0.226 nan 8.250 nan 0.000 0.447 215 E N 0.059 120.346 120.200 0.144 0.000 2.038 215 E HA -0.179 4.171 4.350 0.000 0.000 0.195 215 E C 2.181 178.905 176.600 0.206 0.000 1.000 215 E CA 1.663 58.154 56.400 0.152 0.000 0.803 215 E CB -0.133 29.639 29.700 0.119 0.000 0.750 215 E HN 0.273 nan 8.360 nan 0.000 0.448 216 I N -0.027 120.699 120.570 0.260 0.000 2.163 216 I HA -0.312 3.858 4.170 0.000 0.000 0.243 216 I C 2.213 178.513 176.117 0.306 0.000 1.085 216 I CA 1.257 62.747 61.300 0.317 0.000 1.347 216 I CB -0.324 37.925 38.000 0.415 0.000 1.044 216 I HN 0.207 nan 8.210 nan 0.000 0.408 217 Y N 1.507 121.979 120.300 0.286 0.000 2.081 217 Y HA -0.332 4.218 4.550 0.000 0.000 0.280 217 Y C 2.620 178.559 175.900 0.066 0.000 1.163 217 Y CA 2.018 60.231 58.100 0.188 0.000 1.135 217 Y CB -0.134 38.446 38.460 0.201 0.000 0.970 217 Y HN 0.149 nan 8.280 nan 0.000 0.498 218 E N -0.528 119.822 120.200 0.250 0.000 2.077 218 E HA -0.229 4.121 4.350 0.000 0.000 0.193 218 E C 2.005 178.637 176.600 0.053 0.000 0.989 218 E CA 1.347 57.838 56.400 0.153 0.000 0.800 218 E CB -0.233 29.559 29.700 0.153 0.000 0.746 218 E HN 0.350 nan 8.360 nan 0.000 0.452 219 L N 0.567 121.849 121.223 0.098 0.000 2.042 219 L HA -0.188 4.152 4.340 0.000 0.000 0.210 219 L C 2.317 179.147 176.870 -0.066 0.000 1.076 219 L CA 1.824 56.760 54.840 0.160 0.000 0.749 219 L CB -0.868 41.332 42.059 0.235 0.000 0.893 219 L HN 0.074 nan 8.230 nan 0.000 0.432 220 A N -0.454 122.111 122.820 -0.425 0.000 1.930 220 A HA -0.227 4.093 4.320 0.000 0.000 0.217 220 A C 2.497 179.579 177.584 -0.836 0.000 1.175 220 A CA 1.648 52.890 52.037 -1.325 0.000 0.627 220 A CB -0.559 17.850 19.000 -0.985 0.000 0.815 220 A HN 0.435 nan 8.150 nan 0.000 0.443 221 R N 0.020 120.215 120.500 -0.508 0.000 2.081 221 R HA -0.138 4.202 4.340 0.000 0.000 0.235 221 R C 2.169 178.334 176.300 -0.225 0.000 1.131 221 R CA 1.960 57.873 56.100 -0.312 0.000 0.960 221 R CB -0.313 29.905 30.300 -0.136 0.000 0.856 221 R HN 0.471 nan 8.270 nan 0.000 0.436 222 K N -0.523 119.774 120.400 -0.172 0.000 2.103 222 K HA -0.136 4.184 4.320 0.000 0.000 0.204 222 K C 0.572 176.932 176.600 -0.401 0.000 1.052 222 K CA 1.238 57.392 56.287 -0.222 0.000 0.945 222 K CB 0.086 32.500 32.500 -0.144 0.000 0.722 222 K HN 0.330 nan 8.250 nan 0.000 0.443 223 Y N 0.578 120.780 120.300 -0.162 0.000 2.607 223 Y HA 0.135 4.685 4.550 0.000 0.000 0.266 223 Y C -0.461 175.364 175.900 -0.125 0.000 1.178 223 Y CA -0.478 57.581 58.100 -0.069 0.000 1.226 223 Y CB 0.353 38.889 38.460 0.126 0.000 1.144 223 Y HN 0.151 nan 8.280 nan 0.000 0.528 224 D N 1.391 121.695 120.400 -0.160 0.000 2.802 224 D HA -0.236 4.404 4.640 0.000 0.000 0.229 224 D C -0.732 175.603 176.300 0.058 0.000 1.203 224 D CA 0.765 54.706 54.000 -0.099 0.000 0.712 224 D CB -1.066 39.730 40.800 -0.007 0.000 0.973 224 D HN 0.354 nan 8.370 nan 0.000 0.407 225 F N -1.234 118.740 119.950 0.040 0.000 2.613 225 F HA 0.751 5.279 4.527 0.000 0.000 0.342 225 F C -0.141 175.583 175.800 -0.127 0.000 1.066 225 F CA -1.674 56.350 58.000 0.040 0.000 1.002 225 F CB 0.358 39.370 39.000 0.019 0.000 1.319 225 F HN -0.141 nan 8.300 nan 0.000 0.495 226 L N 1.319 122.638 121.223 0.159 0.000 2.439 226 L HA 0.482 4.822 4.340 0.000 0.000 0.259 226 L C -0.387 176.563 176.870 0.133 0.000 1.129 226 L CA -0.722 54.079 54.840 -0.066 0.000 0.803 226 L CB 1.099 43.053 42.059 -0.176 0.000 1.161 226 L HN 0.565 nan 8.230 nan 0.000 0.462 227 I N 3.020 123.562 120.570 -0.046 0.000 2.390 227 I HA 0.321 4.491 4.170 0.000 0.000 0.283 227 I C -0.487 175.538 176.117 -0.153 0.000 1.016 227 I CA -0.177 61.050 61.300 -0.121 0.000 1.151 227 I CB 0.948 38.734 38.000 -0.358 0.000 1.293 227 I HN 0.327 nan 8.210 nan 0.000 0.458 228 I N 6.223 126.725 120.570 -0.114 0.000 2.322 228 I HA 0.158 4.328 4.170 0.000 0.000 0.292 228 I C 0.450 176.455 176.117 -0.188 0.000 1.060 228 I CA 0.023 61.239 61.300 -0.140 0.000 1.309 228 I CB 0.498 38.419 38.000 -0.132 0.000 1.415 228 I HN 0.603 nan 8.210 nan 0.000 0.492 229 E N 6.060 126.152 120.200 -0.180 0.000 2.063 229 E HA 0.121 4.471 4.350 0.000 0.000 0.265 229 E C -1.118 175.387 176.600 -0.159 0.000 0.919 229 E CA -0.634 55.670 56.400 -0.160 0.000 0.756 229 E CB 0.845 30.514 29.700 -0.053 0.000 1.120 229 E HN 0.418 nan 8.360 nan 0.000 0.414 230 D N 3.862 124.139 120.400 -0.206 0.000 2.412 230 D HA 0.138 4.778 4.640 0.000 0.000 0.224 230 D C -1.046 175.186 176.300 -0.113 0.000 1.093 230 D CA -0.334 53.583 54.000 -0.137 0.000 0.850 230 D CB 0.897 41.675 40.800 -0.037 0.000 1.046 230 D HN 0.243 nan 8.370 nan 0.000 0.507 231 D N 4.376 124.701 120.400 -0.125 0.000 2.749 231 D HA 0.226 4.866 4.640 0.000 0.000 0.338 231 D C -1.962 174.281 176.300 -0.095 0.000 1.236 231 D CA -1.637 52.316 54.000 -0.079 0.000 0.845 231 D CB 1.333 42.071 40.800 -0.104 0.000 1.080 231 D HN 0.248 nan 8.370 nan 0.000 0.497 232 P HA 0.033 nan 4.420 nan 0.000 0.236 232 P C 0.333 177.419 177.300 -0.356 0.000 1.177 232 P CA 0.501 63.401 63.100 -0.334 0.000 0.773 232 P CB 0.109 31.462 31.700 -0.579 0.000 0.878 233 Y N -3.554 116.756 120.300 0.017 0.000 2.555 233 Y HA 0.194 4.744 4.550 0.000 0.000 0.259 233 Y C 1.850 177.734 175.900 -0.028 0.000 1.179 233 Y CA -0.873 57.209 58.100 -0.030 0.000 1.230 233 Y CB -0.930 37.478 38.460 -0.087 0.000 1.146 233 Y HN -0.139 nan 8.280 nan 0.000 0.526 234 Y N 0.443 120.717 120.300 -0.042 0.000 2.062 234 Y HA -0.341 4.209 4.550 0.000 0.000 0.276 234 Y C 1.172 176.931 175.900 -0.236 0.000 1.189 234 Y CA 1.732 59.710 58.100 -0.204 0.000 1.130 234 Y CB -0.652 37.557 38.460 -0.418 0.000 0.959 234 Y HN 0.162 nan 8.280 nan 0.000 0.499 235 F N -1.260 118.698 119.950 0.013 0.000 2.731 235 F HA 0.155 4.683 4.527 0.000 0.000 0.304 235 F C 0.707 176.437 175.800 -0.116 0.000 1.133 235 F CA 0.024 57.970 58.000 -0.090 0.000 1.380 235 F CB 0.048 39.119 39.000 0.118 0.000 1.079 235 F HN -0.051 nan 8.300 nan 0.000 0.550 236 L N 0.404 121.613 121.223 -0.023 0.000 3.154 236 L HA 0.261 4.601 4.340 0.000 0.000 0.266 236 L C 0.163 176.798 176.870 -0.391 0.000 1.300 236 L CA 0.151 54.909 54.840 -0.138 0.000 1.028 236 L CB -0.171 41.808 42.059 -0.133 0.000 1.412 236 L HN 0.009 nan 8.230 nan 0.000 0.564 237 Q N -1.173 118.421 119.800 -0.344 0.000 2.293 237 Q HA 0.236 4.576 4.340 0.000 0.000 0.251 237 Q C 0.409 176.237 176.000 -0.286 0.000 0.930 237 Q CA 0.073 55.624 55.803 -0.420 0.000 0.893 237 Q CB 1.027 29.604 28.738 -0.269 0.000 1.215 237 Q HN 0.318 nan 8.270 nan 0.000 0.425 238 F N -0.490 119.472 119.950 0.020 0.000 2.374 238 F HA 0.011 4.538 4.527 0.000 0.000 0.291 238 F C 1.291 177.108 175.800 0.027 0.000 1.084 238 F CA -0.489 57.527 58.000 0.027 0.000 1.413 238 F CB 0.272 39.287 39.000 0.026 0.000 1.099 238 F HN 0.518 nan 8.300 nan 0.000 0.534 239 N N 2.233 121.046 118.700 0.187 0.000 2.447 239 N HA -0.064 4.676 4.740 0.000 0.000 0.263 239 N C 0.801 176.397 175.510 0.143 0.000 1.226 239 N CA 0.363 53.498 53.050 0.140 0.000 0.906 239 N CB 0.806 39.357 38.487 0.108 0.000 1.060 239 N HN 0.178 nan 8.380 nan 0.000 0.468 240 K N 2.348 122.860 120.400 0.187 0.000 2.360 240 K HA -0.069 4.252 4.320 0.000 0.000 0.201 240 K C -0.152 176.568 176.600 0.200 0.000 1.046 240 K CA 0.781 57.178 56.287 0.183 0.000 0.945 240 K CB 0.050 32.671 32.500 0.201 0.000 0.750 240 K HN 0.401 nan 8.250 nan 0.000 0.464 241 F N 1.465 121.407 119.950 -0.014 0.000 2.391 241 F HA 0.249 4.776 4.527 0.000 0.000 0.359 241 F C 0.516 176.294 175.800 -0.036 0.000 1.122 241 F CA -0.702 57.286 58.000 -0.019 0.000 1.120 241 F CB 0.889 39.883 39.000 -0.010 0.000 1.142 241 F HN -0.315 nan 8.300 nan 0.000 0.483 242 R N 2.310 122.830 120.500 0.032 0.000 2.390 242 R HA 0.460 4.800 4.340 0.000 0.000 0.291 242 R C -0.876 175.455 176.300 0.052 0.000 1.070 242 R CA -0.704 55.382 56.100 -0.024 0.000 1.014 242 R CB 1.142 31.356 30.300 -0.143 0.000 1.007 242 R HN 0.343 nan 8.270 nan 0.000 0.466 243 V N 5.751 125.691 119.914 0.044 0.000 2.508 243 V HA 0.093 4.213 4.120 0.000 0.000 0.281 243 V C -1.871 174.252 176.094 0.049 0.000 1.041 243 V CA -1.694 60.629 62.300 0.038 0.000 1.016 243 V CB 0.581 32.404 31.823 0.000 0.000 0.984 243 V HN 0.676 nan 8.190 nan 0.000 0.478 244 P HA -0.011 nan 4.420 nan 0.000 0.259 244 P C 0.496 177.729 177.300 -0.111 0.000 1.155 244 P CA 0.499 63.593 63.100 -0.010 0.000 0.759 244 P CB 0.061 31.729 31.700 -0.055 0.000 0.753 245 T N 0.059 114.521 114.554 -0.154 0.000 2.726 245 T HA 0.169 4.520 4.350 0.000 0.000 0.294 245 T C 0.999 175.534 174.700 -0.275 0.000 1.013 245 T CA -0.133 61.793 62.100 -0.290 0.000 0.996 245 T CB 0.089 68.606 68.868 -0.585 0.000 1.016 245 T HN 0.130 nan 8.240 nan 0.000 0.529 246 F N -0.065 119.795 119.950 -0.150 0.000 2.186 246 F HA 0.066 4.593 4.527 0.000 0.000 0.299 246 F C 2.216 177.960 175.800 -0.093 0.000 1.090 246 F CA 0.670 58.637 58.000 -0.054 0.000 1.307 246 F CB -0.405 38.605 39.000 0.016 0.000 1.019 246 F HN 0.400 nan 8.300 nan 0.000 0.489 247 L N -0.089 121.119 121.223 -0.025 0.000 2.083 247 L HA -0.200 4.140 4.340 0.000 0.000 0.209 247 L C 2.640 179.443 176.870 -0.112 0.000 1.083 247 L CA 1.907 56.693 54.840 -0.089 0.000 0.752 247 L CB -0.993 40.949 42.059 -0.195 0.000 0.899 247 L HN 0.172 nan 8.230 nan 0.000 0.433 248 S N 0.390 115.983 115.700 -0.178 0.000 2.387 248 S HA -0.239 4.231 4.470 0.000 0.000 0.230 248 S C 1.505 176.038 174.600 -0.110 0.000 1.035 248 S CA 1.623 59.767 58.200 -0.094 0.000 1.014 248 S CB -0.548 62.609 63.200 -0.072 0.000 0.836 248 S HN 0.597 nan 8.310 nan 0.000 0.466 249 M N 0.465 119.967 119.600 -0.163 0.000 3.043 249 M HA 0.496 4.976 4.480 0.000 0.000 0.309 249 M C -0.824 175.197 176.300 -0.465 0.000 1.202 249 M CA -0.376 54.759 55.300 -0.276 0.000 0.869 249 M CB 0.379 32.792 32.600 -0.311 0.000 1.327 249 M HN -0.052 nan 8.290 nan 0.000 0.524 250 D N 1.158 121.433 120.400 -0.208 0.000 2.540 250 D HA 0.255 4.895 4.640 0.000 0.000 0.251 250 D C 0.653 176.983 176.300 0.051 0.000 1.159 250 D CA -0.309 53.677 54.000 -0.024 0.000 0.974 250 D CB 0.958 41.833 40.800 0.126 0.000 0.996 250 D HN 0.251 nan 8.370 nan 0.000 0.512 251 V N 1.701 121.630 119.914 0.026 0.000 3.305 251 V HA -0.030 4.090 4.120 0.000 0.000 0.269 251 V C 0.902 177.170 176.094 0.289 0.000 1.157 251 V CA 1.110 63.492 62.300 0.138 0.000 1.157 251 V CB -0.157 31.718 31.823 0.086 0.000 0.772 251 V HN 0.368 nan 8.190 nan 0.000 0.498 252 D N -0.159 120.434 120.400 0.320 0.000 2.479 252 D HA 0.231 4.872 4.640 0.000 0.000 0.221 252 D C 1.602 178.066 176.300 0.274 0.000 1.104 252 D CA 0.918 55.079 54.000 0.270 0.000 0.849 252 D CB 0.588 41.519 40.800 0.218 0.000 1.072 252 D HN 0.380 nan 8.370 nan 0.000 0.502 253 G N 2.538 111.509 108.800 0.284 0.000 2.333 253 G HA2 -0.325 3.636 3.960 0.000 0.000 0.296 253 G HA3 -0.325 3.636 3.960 0.000 0.000 0.296 253 G C 0.586 175.613 174.900 0.212 0.000 1.059 253 G CA 0.549 45.803 45.100 0.256 0.000 1.050 253 G HN 0.483 nan 8.290 nan 0.000 0.508 254 R N -1.600 118.975 120.500 0.125 0.000 2.596 254 R HA 0.528 4.868 4.340 0.000 0.000 0.369 254 R C -0.170 176.096 176.300 -0.057 0.000 1.042 254 R CA -0.376 55.706 56.100 -0.031 0.000 1.120 254 R CB 0.792 30.993 30.300 -0.165 0.000 1.353 254 R HN 0.282 nan 8.270 nan 0.000 0.564 255 V N 2.323 122.252 119.914 0.024 0.000 2.448 255 V HA 0.436 4.556 4.120 0.000 0.000 0.295 255 V C -0.307 175.768 176.094 -0.032 0.000 1.025 255 V CA -0.720 61.580 62.300 0.000 0.000 0.859 255 V CB 2.023 33.900 31.823 0.090 0.000 0.988 255 V HN 0.240 nan 8.190 nan 0.000 0.431 256 I N 5.125 125.648 120.570 -0.079 0.000 2.359 256 I HA 0.477 4.647 4.170 0.000 0.000 0.284 256 I C 0.311 176.359 176.117 -0.114 0.000 1.018 256 I CA -0.466 60.777 61.300 -0.096 0.000 1.173 256 I CB 1.192 39.117 38.000 -0.124 0.000 1.326 256 I HN 0.583 nan 8.210 nan 0.000 0.462 257 R N 5.047 125.487 120.500 -0.100 0.000 2.539 257 R HA 0.690 5.030 4.340 0.000 0.000 0.275 257 R C -0.614 175.589 176.300 -0.162 0.000 1.077 257 R CA -0.152 55.872 56.100 -0.127 0.000 1.097 257 R CB 1.048 31.280 30.300 -0.113 0.000 1.018 257 R HN 0.723 nan 8.270 nan 0.000 0.483 258 A N 3.486 126.183 122.820 -0.204 0.000 2.356 258 A HA 0.429 4.749 4.320 0.000 0.000 0.310 258 A C -1.503 175.857 177.584 -0.373 0.000 1.075 258 A CA -0.753 51.119 52.037 -0.275 0.000 0.746 258 A CB 1.491 20.354 19.000 -0.227 0.000 1.221 258 A HN 0.760 nan 8.150 nan 0.000 0.443 259 D N 0.746 120.752 120.400 -0.658 0.000 2.780 259 D HA 0.560 5.200 4.640 0.000 0.000 0.242 259 D C -1.074 174.665 176.300 -0.936 0.000 1.135 259 D CA 0.125 53.616 54.000 -0.848 0.000 0.859 259 D CB 2.266 42.291 40.800 -1.292 0.000 1.530 259 D HN 0.420 nan 8.370 nan 0.000 0.493 260 S N 1.603 117.044 115.700 -0.432 0.000 2.500 260 S HA 0.434 4.905 4.470 0.000 0.000 0.301 260 S C -0.310 174.306 174.600 0.027 0.000 1.092 260 S CA -0.509 57.537 58.200 -0.258 0.000 1.030 260 S CB 0.488 63.580 63.200 -0.180 0.000 1.031 260 S HN 0.237 nan 8.310 nan 0.000 0.483 261 F N 2.281 122.299 119.950 0.113 0.000 2.645 261 F HA 0.392 4.919 4.527 0.000 0.000 0.300 261 F C 1.409 177.269 175.800 0.100 0.000 1.115 261 F CA -0.566 57.528 58.000 0.156 0.000 1.355 261 F CB -0.564 38.529 39.000 0.154 0.000 1.026 261 F HN 0.362 nan 8.300 nan 0.000 0.536 265 I N -0.233 120.465 120.570 0.213 0.000 2.685 265 I HA 0.211 4.381 4.170 0.000 0.000 0.251 265 I C 0.715 176.873 176.117 0.068 0.000 1.102 265 I CA 0.765 62.102 61.300 0.062 0.000 1.442 265 I CB 0.587 38.477 38.000 -0.183 0.000 1.194 265 I HN 0.173 nan 8.210 nan 0.000 0.448 266 S N -1.606 114.164 115.700 0.116 0.000 2.558 266 S HA 0.280 4.750 4.470 0.000 0.000 0.277 266 S C 0.398 175.067 174.600 0.116 0.000 1.143 266 S CA -0.052 58.205 58.200 0.094 0.000 0.865 266 S CB 0.919 64.150 63.200 0.053 0.000 1.102 266 S HN 0.190 nan 8.310 nan 0.000 0.454 267 S N 2.403 118.158 115.700 0.092 0.000 2.475 267 S HA 0.209 4.680 4.470 0.000 0.000 0.224 267 S C 1.855 176.494 174.600 0.065 0.000 1.042 267 S CA 0.703 58.952 58.200 0.082 0.000 0.935 267 S CB -0.552 62.696 63.200 0.080 0.000 0.801 267 S HN 0.985 nan 8.310 nan 0.000 0.509 268 G N 1.845 110.678 108.800 0.055 0.000 2.464 268 G HA2 0.129 4.089 3.960 0.000 0.000 0.217 268 G HA3 0.129 4.089 3.960 0.000 0.000 0.217 268 G C 1.309 176.231 174.900 0.035 0.000 1.138 268 G CA 0.269 45.392 45.100 0.039 0.000 0.793 268 G HN 0.465 nan 8.290 nan 0.000 0.539 269 L N -0.416 120.836 121.223 0.048 0.000 2.465 269 L HA 0.102 4.442 4.340 0.000 0.000 0.224 269 L C 0.667 177.575 176.870 0.063 0.000 1.145 269 L CA -0.146 54.726 54.840 0.054 0.000 0.834 269 L CB -0.116 41.980 42.059 0.061 0.000 0.944 269 L HN 0.102 nan 8.230 nan 0.000 0.451 270 R N 1.009 121.546 120.500 0.062 0.000 3.152 270 R HA -0.141 4.199 4.340 0.000 0.000 0.252 270 R C -0.798 175.543 176.300 0.068 0.000 0.930 270 R CA 0.572 56.703 56.100 0.052 0.000 0.642 270 R CB -2.342 27.975 30.300 0.029 0.000 1.205 270 R HN 0.240 nan 8.270 nan 0.000 0.452 271 I N -0.033 120.597 120.570 0.101 0.000 2.714 271 I HA 0.268 4.438 4.170 0.000 0.000 0.274 271 I C 0.918 177.120 176.117 0.140 0.000 1.261 271 I CA -0.188 61.196 61.300 0.140 0.000 1.008 271 I CB 1.585 39.702 38.000 0.194 0.000 1.289 271 I HN 0.347 nan 8.210 nan 0.000 0.529 272 G N 4.114 112.926 108.800 0.020 0.000 2.597 272 G HA2 0.814 4.774 3.960 0.000 0.000 0.317 272 G HA3 0.814 4.774 3.960 0.000 0.000 0.317 272 G C -1.195 173.670 174.900 -0.060 0.000 1.230 272 G CA -0.450 44.569 45.100 -0.135 0.000 0.996 272 G HN 0.295 nan 8.290 nan 0.000 0.490 273 F N -1.382 118.438 119.950 -0.216 0.000 2.563 273 F HA 0.822 5.349 4.527 0.000 0.000 0.316 273 F C -1.106 174.623 175.800 -0.119 0.000 1.076 273 F CA -1.762 56.153 58.000 -0.142 0.000 0.921 273 F CB 2.123 41.038 39.000 -0.143 0.000 1.209 273 F HN 0.448 nan 8.300 nan 0.000 0.462 274 L N 2.127 123.376 121.223 0.044 0.000 2.381 274 L HA 0.791 5.131 4.340 0.000 0.000 0.274 274 L C -1.109 175.778 176.870 0.029 0.000 0.988 274 L CA 0.018 54.832 54.840 -0.045 0.000 0.824 274 L CB 2.269 44.277 42.059 -0.085 0.000 1.263 274 L HN 0.873 nan 8.230 nan 0.000 0.410 275 T N 3.537 118.096 114.554 0.009 0.000 2.809 275 T HA 0.898 5.249 4.350 0.000 0.000 0.284 275 T C -0.111 174.575 174.700 -0.023 0.000 0.992 275 T CA -0.326 61.791 62.100 0.028 0.000 0.957 275 T CB 1.491 70.409 68.868 0.084 0.000 0.942 275 T HN 0.946 nan 8.240 nan 0.000 0.439 276 G N 2.780 111.562 108.800 -0.029 0.000 2.554 276 G HA2 0.638 4.598 3.960 0.000 0.000 0.306 276 G HA3 0.638 4.598 3.960 0.000 0.000 0.306 276 G C -3.411 171.457 174.900 -0.052 0.000 1.320 276 G CA -1.158 43.917 45.100 -0.042 0.000 0.800 276 G HN 0.414 nan 8.290 nan 0.000 0.481 277 P HA 0.180 nan 4.420 nan 0.000 0.267 277 P C 0.548 177.732 177.300 -0.192 0.000 1.205 277 P CA -0.178 62.848 63.100 -0.123 0.000 0.765 277 P CB 1.328 32.915 31.700 -0.189 0.000 0.828 278 K N 6.906 127.224 120.400 -0.137 0.000 2.089 278 K HA -0.179 4.141 4.320 0.000 0.000 0.210 278 K C -1.196 175.314 176.600 -0.151 0.000 1.048 278 K CA 2.471 58.694 56.287 -0.107 0.000 0.926 278 K CB -2.287 30.181 32.500 -0.053 0.000 0.714 278 K HN 0.293 nan 8.250 nan 0.000 0.448 279 P HA -0.049 nan 4.420 nan 0.000 0.221 279 P C 1.018 178.204 177.300 -0.189 0.000 1.150 279 P CA 1.102 64.060 63.100 -0.237 0.000 0.800 279 P CB -0.010 31.497 31.700 -0.322 0.000 0.787 280 L N -1.766 119.310 121.223 -0.246 0.000 2.162 280 L HA -0.036 4.304 4.340 0.000 0.000 0.205 280 L C 2.214 179.044 176.870 -0.067 0.000 1.086 280 L CA 0.717 55.494 54.840 -0.104 0.000 0.778 280 L CB -0.974 41.038 42.059 -0.078 0.000 0.928 280 L HN -0.135 nan 8.230 nan 0.000 0.446 281 I N 0.749 121.270 120.570 -0.082 0.000 2.208 281 I HA -0.290 3.880 4.170 0.000 0.000 0.245 281 I C 2.571 178.672 176.117 -0.026 0.000 1.097 281 I CA 1.499 62.770 61.300 -0.047 0.000 1.363 281 I CB -1.005 36.970 38.000 -0.042 0.000 1.051 281 I HN 0.432 nan 8.210 nan 0.000 0.413 282 E N 0.789 120.970 120.200 -0.032 0.000 2.048 282 E HA -0.305 4.046 4.350 0.000 0.000 0.202 282 E C 2.330 178.934 176.600 0.006 0.000 1.021 282 E CA 1.786 58.178 56.400 -0.012 0.000 0.825 282 E CB 0.021 29.710 29.700 -0.019 0.000 0.756 282 E HN 0.138 nan 8.360 nan 0.000 0.454 283 R N 0.150 120.654 120.500 0.007 0.000 2.119 283 R HA -0.152 4.188 4.340 0.000 0.000 0.246 283 R C 2.346 178.679 176.300 0.054 0.000 1.146 283 R CA 1.240 57.358 56.100 0.030 0.000 0.962 283 R CB -1.221 29.101 30.300 0.037 0.000 0.863 283 R HN 0.217 nan 8.270 nan 0.000 0.442 284 V N 0.761 120.698 119.914 0.038 0.000 2.307 284 V HA -0.205 3.915 4.120 0.000 0.000 0.245 284 V C 2.286 178.409 176.094 0.049 0.000 1.045 284 V CA 1.785 64.111 62.300 0.043 0.000 1.024 284 V CB -0.411 31.407 31.823 -0.008 0.000 0.651 284 V HN 0.224 nan 8.190 nan 0.000 0.449 285 I N -0.197 120.392 120.570 0.031 0.000 2.208 285 I HA -0.294 3.876 4.170 0.000 0.000 0.245 285 I C 2.311 178.461 176.117 0.055 0.000 1.097 285 I CA 1.699 63.020 61.300 0.035 0.000 1.363 285 I CB -0.389 37.626 38.000 0.025 0.000 1.051 285 I HN 0.278 nan 8.210 nan 0.000 0.413 286 L N -0.522 120.736 121.223 0.059 0.000 2.093 286 L HA -0.242 4.098 4.340 0.000 0.000 0.208 286 L C 2.637 179.572 176.870 0.108 0.000 1.085 286 L CA 1.558 56.436 54.840 0.063 0.000 0.755 286 L CB -1.120 40.963 42.059 0.039 0.000 0.904 286 L HN 0.371 nan 8.230 nan 0.000 0.435 287 H N 0.475 119.548 119.070 0.006 0.000 2.352 287 H HA -0.185 4.371 4.556 0.000 0.000 0.299 287 H C 2.466 177.798 175.328 0.007 0.000 1.097 287 H CA 1.462 57.514 56.048 0.007 0.000 1.311 287 H CB 0.195 29.960 29.762 0.005 0.000 1.377 287 H HN 0.212 nan 8.280 nan 0.000 0.504 288 I N 0.826 121.458 120.570 0.102 0.000 2.208 288 I HA -0.310 3.860 4.170 0.000 0.000 0.245 288 I C 2.236 178.382 176.117 0.050 0.000 1.097 288 I CA 1.393 62.705 61.300 0.020 0.000 1.363 288 I CB -0.243 37.763 38.000 0.010 0.000 1.051 288 I HN 0.447 nan 8.210 nan 0.000 0.413 289 Q N -0.195 119.644 119.800 0.065 0.000 2.443 289 Q HA -0.144 4.196 4.340 0.000 0.000 0.213 289 Q C 1.583 177.612 176.000 0.048 0.000 0.982 289 Q CA 1.352 57.186 55.803 0.052 0.000 0.894 289 Q CB 0.062 28.824 28.738 0.040 0.000 0.947 289 Q HN 0.641 nan 8.270 nan 0.000 0.480 290 V N -4.580 115.380 119.914 0.077 0.000 3.346 290 V HA 0.241 4.361 4.120 0.000 0.000 0.309 290 V C 0.962 177.105 176.094 0.082 0.000 1.457 290 V CA 0.445 62.789 62.300 0.073 0.000 1.069 290 V CB 0.577 32.441 31.823 0.069 0.000 0.944 290 V HN 0.189 nan 8.190 nan 0.000 0.449 291 S N 1.329 117.070 115.700 0.068 0.000 3.169 291 S HA 0.056 4.526 4.470 0.000 0.000 0.174 291 S C 1.698 176.299 174.600 0.003 0.000 0.696 291 S CA 0.971 59.190 58.200 0.031 0.000 0.819 291 S CB -0.265 62.931 63.200 -0.007 0.000 0.867 291 S HN 0.632 nan 8.310 nan 0.000 0.680 292 T N 0.002 114.541 114.554 -0.025 0.000 3.113 292 T HA 0.262 4.612 4.350 0.000 0.000 0.256 292 T C 1.012 175.672 174.700 -0.068 0.000 1.131 292 T CA 0.623 62.694 62.100 -0.049 0.000 1.074 292 T CB -0.435 68.393 68.868 -0.066 0.000 0.944 292 T HN 0.278 nan 8.240 nan 0.000 0.516 293 L N 0.217 121.436 121.223 -0.007 0.000 3.159 293 L HA -0.219 4.121 4.340 0.000 0.000 0.370 293 L C 0.657 177.615 176.870 0.146 0.000 1.458 293 L CA 2.655 57.527 54.840 0.054 0.000 3.093 293 L CB -1.957 40.159 42.059 0.094 0.000 1.152 293 L HN 1.005 nan 8.230 nan 0.000 0.779 294 H N -3.814 115.297 119.070 0.068 0.000 2.887 294 H HA 0.580 5.136 4.556 0.000 0.000 0.290 294 H C -3.093 172.267 175.328 0.053 0.000 1.429 294 H CA -1.278 54.805 56.048 0.058 0.000 1.137 294 H CB 1.338 31.146 29.762 0.077 0.000 1.824 294 H HN 0.010 nan 8.280 nan 0.000 0.520 295 P HA 0.076 nan 4.420 nan 0.000 0.278 295 P C 0.016 177.459 177.300 0.239 0.000 1.238 295 P CA -0.274 62.910 63.100 0.140 0.000 0.794 295 P CB 0.888 32.668 31.700 0.132 0.000 0.955 296 S N 1.607 117.374 115.700 0.112 0.000 2.715 296 S HA -0.074 4.396 4.470 0.000 0.000 0.318 296 S C 1.127 175.862 174.600 0.225 0.000 1.242 296 S CA 0.598 58.884 58.200 0.143 0.000 1.044 296 S CB -0.560 62.693 63.200 0.088 0.000 0.760 296 S HN 0.471 nan 8.310 nan 0.000 0.501 297 T N 6.072 120.781 114.554 0.260 0.000 2.777 297 T HA -0.066 4.284 4.350 0.000 0.000 0.266 297 T C 1.227 176.004 174.700 0.127 0.000 1.040 297 T CA 1.468 63.658 62.100 0.150 0.000 1.141 297 T CB -0.497 68.432 68.868 0.101 0.000 0.868 297 T HN 0.705 nan 8.240 nan 0.000 0.444 298 F N 2.612 122.600 119.950 0.062 0.000 2.065 298 F HA -0.184 4.343 4.527 0.000 0.000 0.298 298 F C 2.077 177.941 175.800 0.106 0.000 1.112 298 F CA 1.611 59.679 58.000 0.113 0.000 1.212 298 F CB -0.467 38.552 39.000 0.033 0.000 0.975 298 F HN 0.185 nan 8.300 nan 0.000 0.476 299 N N -0.804 118.053 118.700 0.263 0.000 2.309 299 N HA -0.170 4.570 4.740 0.000 0.000 0.182 299 N C 1.659 177.198 175.510 0.049 0.000 1.018 299 N CA 0.855 53.994 53.050 0.147 0.000 0.876 299 N CB -0.181 38.391 38.487 0.140 0.000 0.972 299 N HN 0.506 nan 8.380 nan 0.000 0.434 300 Q N 0.604 120.435 119.800 0.052 0.000 2.172 300 Q HA -0.012 4.328 4.340 0.000 0.000 0.200 300 Q C 1.994 177.961 176.000 -0.055 0.000 0.964 300 Q CA 0.745 56.557 55.803 0.016 0.000 0.855 300 Q CB 0.101 28.862 28.738 0.038 0.000 0.918 300 Q HN 0.424 nan 8.270 nan 0.000 0.444 301 L N -0.214 120.963 121.223 -0.077 0.000 2.131 301 L HA -0.131 4.209 4.340 0.000 0.000 0.206 301 L C 2.377 179.206 176.870 -0.069 0.000 1.087 301 L CA 0.671 55.430 54.840 -0.134 0.000 0.767 301 L CB -0.204 41.684 42.059 -0.285 0.000 0.917 301 L HN 0.314 nan 8.230 nan 0.000 0.441 302 M N -0.341 119.233 119.600 -0.044 0.000 2.082 302 M HA -0.305 4.175 4.480 0.000 0.000 0.258 302 M C 2.287 178.461 176.300 -0.209 0.000 1.071 302 M CA 2.126 57.344 55.300 -0.137 0.000 1.103 302 M CB -0.480 32.014 32.600 -0.176 0.000 1.307 302 M HN 0.179 nan 8.290 nan 0.000 0.409 303 I N -1.074 119.373 120.570 -0.206 0.000 2.202 303 I HA -0.269 3.901 4.170 0.000 0.000 0.242 303 I C 2.746 178.639 176.117 -0.373 0.000 1.091 303 I CA 1.197 62.308 61.300 -0.315 0.000 1.368 303 I CB -0.486 37.370 38.000 -0.239 0.000 1.058 303 I HN 0.333 nan 8.210 nan 0.000 0.410 304 S N 0.301 115.851 115.700 -0.250 0.000 2.359 304 S HA -0.281 4.189 4.470 0.000 0.000 0.223 304 S C 2.075 176.566 174.600 -0.182 0.000 1.039 304 S CA 1.695 59.770 58.200 -0.208 0.000 1.042 304 S CB -0.253 62.879 63.200 -0.114 0.000 0.915 304 S HN 0.405 nan 8.310 nan 0.000 0.439 305 Q N -0.119 119.557 119.800 -0.207 0.000 2.135 305 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 305 Q C 2.297 178.137 176.000 -0.266 0.000 0.981 305 Q CA 1.677 57.363 55.803 -0.195 0.000 0.856 305 Q CB -0.345 28.309 28.738 -0.139 0.000 0.902 305 Q HN 0.634 nan 8.270 nan 0.000 0.425 306 L N -0.093 120.886 121.223 -0.407 0.000 2.093 306 L HA -0.162 4.178 4.340 0.000 0.000 0.208 306 L C 1.813 178.259 176.870 -0.705 0.000 1.085 306 L CA 1.317 55.772 54.840 -0.643 0.000 0.755 306 L CB -0.206 41.378 42.059 -0.792 0.000 0.904 306 L HN 0.100 nan 8.230 nan 0.000 0.435 307 L N -0.562 120.249 121.223 -0.686 0.000 2.131 307 L HA -0.097 4.243 4.340 0.000 0.000 0.206 307 L C 2.655 179.220 176.870 -0.509 0.000 1.087 307 L CA 1.538 55.881 54.840 -0.829 0.000 0.767 307 L CB -1.632 39.319 42.059 -1.848 0.000 0.917 307 L HN 0.405 nan 8.230 nan 0.000 0.441 308 H N -1.204 117.599 119.070 -0.444 0.000 2.491 308 H HA -0.119 4.437 4.556 0.000 0.000 0.290 308 H C 1.897 177.249 175.328 0.040 0.000 1.050 308 H CA 1.172 57.189 56.048 -0.052 0.000 1.309 308 H CB 0.552 30.276 29.762 -0.064 0.000 1.392 308 H HN 0.318 nan 8.280 nan 0.000 0.554 309 E N 0.248 120.483 120.200 0.058 0.000 2.033 309 E HA -0.108 4.242 4.350 0.000 0.000 0.189 309 E C 1.887 178.610 176.600 0.205 0.000 0.979 309 E CA 0.575 57.018 56.400 0.073 0.000 0.802 309 E CB -0.148 29.529 29.700 -0.037 0.000 0.763 309 E HN 0.272 nan 8.360 nan 0.000 0.449 310 W N 1.078 122.387 121.300 0.015 0.000 2.342 310 W HA 0.115 4.775 4.660 0.000 0.000 0.297 310 W C 1.256 177.854 176.519 0.132 0.000 1.213 310 W CA 1.751 59.129 57.345 0.056 0.000 1.251 310 W CB -1.200 28.285 29.460 0.041 0.000 1.136 310 W HN 0.266 nan 8.180 nan 0.000 0.526 311 G N 0.140 109.200 108.800 0.433 0.000 2.939 311 G HA2 -0.348 3.612 3.960 0.000 0.000 0.278 311 G HA3 -0.348 3.612 3.960 0.000 0.000 0.278 311 G C 0.517 175.719 174.900 0.505 0.000 1.487 311 G CA 0.114 45.477 45.100 0.438 0.000 0.935 311 G HN 0.322 nan 8.290 nan 0.000 0.553 312 E N -0.201 120.173 120.200 0.290 0.000 2.510 312 E HA -0.042 4.308 4.350 0.000 0.000 0.202 312 E C 1.963 178.700 176.600 0.228 0.000 1.072 312 E CA 1.078 57.605 56.400 0.213 0.000 0.883 312 E CB 0.160 29.773 29.700 -0.146 0.000 0.818 312 E HN 0.598 nan 8.360 nan 0.000 0.548 313 E N -0.767 119.531 120.200 0.163 0.000 2.290 313 E HA 0.004 4.354 4.350 0.000 0.000 0.197 313 E C 2.039 178.631 176.600 -0.013 0.000 0.948 313 E CA 0.363 56.801 56.400 0.062 0.000 0.895 313 E CB 0.243 29.962 29.700 0.032 0.000 0.865 313 E HN 0.267 nan 8.360 nan 0.000 0.486 314 G N 0.852 109.646 108.800 -0.009 0.000 2.422 314 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 314 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 314 G C 1.295 175.847 174.900 -0.580 0.000 1.140 314 G CA 0.375 45.282 45.100 -0.322 0.000 0.775 314 G HN 0.279 nan 8.290 nan 0.000 0.545 315 F N 1.355 121.187 119.950 -0.197 0.000 2.102 315 F HA -0.046 4.481 4.527 0.000 0.000 0.298 315 F C 2.514 178.247 175.800 -0.112 0.000 1.105 315 F CA 1.443 59.400 58.000 -0.072 0.000 1.239 315 F CB -0.043 39.156 39.000 0.332 0.000 0.991 315 F HN -0.001 nan 8.300 nan 0.000 0.474 316 M N 0.768 120.201 119.600 -0.279 0.000 2.132 316 M HA -0.037 4.443 4.480 0.000 0.000 0.263 316 M C 2.584 178.716 176.300 -0.281 0.000 1.065 316 M CA 1.478 56.594 55.300 -0.308 0.000 1.122 316 M CB -2.214 30.338 32.600 -0.080 0.000 1.365 316 M HN 0.316 nan 8.290 nan 0.000 0.411 317 A N -0.436 122.230 122.820 -0.256 0.000 1.927 317 A HA -0.267 4.054 4.320 0.000 0.000 0.220 317 A C 2.108 179.522 177.584 -0.283 0.000 1.185 317 A CA 2.533 54.424 52.037 -0.244 0.000 0.639 317 A CB -1.228 17.620 19.000 -0.253 0.000 0.820 317 A HN 0.669 nan 8.150 nan 0.000 0.451 318 H N -0.677 118.068 119.070 -0.541 0.000 2.372 318 H HA -0.003 4.553 4.556 0.000 0.000 0.301 318 H C 1.912 177.058 175.328 -0.305 0.000 1.065 318 H CA 1.993 57.754 56.048 -0.478 0.000 1.364 318 H CB -0.217 29.076 29.762 -0.781 0.000 1.406 318 H HN 0.293 nan 8.280 nan 0.000 0.521 319 V N -0.189 119.464 119.914 -0.436 0.000 2.867 319 V HA -0.158 3.962 4.120 0.000 0.000 0.260 319 V C 1.489 177.460 176.094 -0.206 0.000 1.099 319 V CA 2.516 64.609 62.300 -0.346 0.000 1.122 319 V CB -0.438 31.166 31.823 -0.367 0.000 0.708 319 V HN 0.455 nan 8.190 nan 0.000 0.490 320 D N -0.005 120.275 120.400 -0.200 0.000 2.183 320 D HA 0.002 4.643 4.640 0.000 0.000 0.205 320 D C 2.388 178.652 176.300 -0.059 0.000 0.962 320 D CA 0.804 54.745 54.000 -0.098 0.000 0.849 320 D CB -0.021 40.723 40.800 -0.093 0.000 0.978 320 D HN 0.442 nan 8.370 nan 0.000 0.488 321 R N 0.042 120.473 120.500 -0.115 0.000 2.152 321 R HA -0.081 4.259 4.340 0.000 0.000 0.232 321 R C 2.311 178.606 176.300 -0.008 0.000 1.117 321 R CA 0.973 57.032 56.100 -0.069 0.000 0.981 321 R CB -0.352 29.883 30.300 -0.109 0.000 0.870 321 R HN 0.219 nan 8.270 nan 0.000 0.451 322 V N 0.048 119.923 119.914 -0.064 0.000 2.591 322 V HA -0.068 4.052 4.120 0.000 0.000 0.249 322 V C 1.819 178.150 176.094 0.396 0.000 1.053 322 V CA 1.253 63.639 62.300 0.143 0.000 1.068 322 V CB -0.151 31.696 31.823 0.040 0.000 0.689 322 V HN 0.185 nan 8.190 nan 0.000 0.462 323 I N 0.689 121.402 120.570 0.239 0.000 2.394 323 I HA -0.140 4.030 4.170 0.000 0.000 0.251 323 I C 2.362 178.684 176.117 0.342 0.000 1.136 323 I CA 1.821 63.311 61.300 0.316 0.000 1.425 323 I CB -0.434 37.679 38.000 0.189 0.000 1.079 323 I HN 0.326 nan 8.210 nan 0.000 0.425 324 D N 0.429 120.965 120.400 0.227 0.000 2.097 324 D HA -0.190 4.451 4.640 0.000 0.000 0.197 324 D C 1.949 178.341 176.300 0.153 0.000 0.984 324 D CA 1.324 55.413 54.000 0.149 0.000 0.826 324 D CB -0.204 40.654 40.800 0.097 0.000 0.973 324 D HN 0.321 nan 8.370 nan 0.000 0.460 325 F N 0.459 120.449 119.950 0.067 0.000 2.113 325 F HA -0.208 4.319 4.527 0.000 0.000 0.297 325 F C 2.085 177.909 175.800 0.039 0.000 1.103 325 F CA 1.155 59.164 58.000 0.015 0.000 1.248 325 F CB -0.588 38.392 39.000 -0.034 0.000 0.999 325 F HN -0.108 nan 8.300 nan 0.000 0.475 326 Y N 0.069 120.449 120.300 0.133 0.000 2.569 326 Y HA -0.172 4.378 4.550 0.000 0.000 0.293 326 Y C 2.790 178.669 175.900 -0.035 0.000 1.144 326 Y CA 1.342 59.495 58.100 0.088 0.000 1.321 326 Y CB -0.640 38.088 38.460 0.447 0.000 0.982 326 Y HN 0.204 nan 8.280 nan 0.000 0.558 327 S N -0.294 115.379 115.700 -0.046 0.000 2.327 327 S HA -0.134 4.336 4.470 0.000 0.000 0.213 327 S C 1.737 176.109 174.600 -0.379 0.000 1.032 327 S CA 1.107 59.078 58.200 -0.382 0.000 0.960 327 S CB -0.332 62.743 63.200 -0.208 0.000 0.900 327 S HN 0.537 nan 8.310 nan 0.000 0.469 328 N N 1.078 119.619 118.700 -0.266 0.000 2.073 328 N HA -0.206 4.534 4.740 0.000 0.000 0.199 328 N C 1.969 177.282 175.510 -0.328 0.000 1.023 328 N CA 1.916 54.812 53.050 -0.258 0.000 0.880 328 N CB -0.176 38.185 38.487 -0.210 0.000 1.052 328 N HN 0.359 nan 8.380 nan 0.000 0.449 329 Q N 0.687 120.231 119.800 -0.426 0.000 2.061 329 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 329 Q C 2.051 177.843 176.000 -0.346 0.000 0.984 329 Q CA 1.161 56.758 55.803 -0.342 0.000 0.846 329 Q CB -0.363 28.149 28.738 -0.377 0.000 0.902 329 Q HN 0.487 nan 8.270 nan 0.000 0.421 330 K N 0.749 120.763 120.400 -0.644 0.000 2.063 330 K HA -0.204 4.116 4.320 0.000 0.000 0.208 330 K C 1.297 177.533 176.600 -0.606 0.000 1.048 330 K CA 1.693 57.319 56.287 -1.102 0.000 0.928 330 K CB 0.016 31.769 32.500 -1.245 0.000 0.713 330 K HN 0.066 nan 8.250 nan 0.000 0.442 331 D N 0.550 120.684 120.400 -0.443 0.000 2.117 331 D HA -0.118 4.522 4.640 0.000 0.000 0.197 331 D C 1.893 178.045 176.300 -0.247 0.000 0.987 331 D CA 1.385 55.207 54.000 -0.298 0.000 0.829 331 D CB -0.279 40.379 40.800 -0.236 0.000 0.961 331 D HN 0.385 nan 8.370 nan 0.000 0.460 332 A N 1.038 123.714 122.820 -0.240 0.000 1.892 332 A HA -0.190 4.130 4.320 0.000 0.000 0.218 332 A C 2.338 179.789 177.584 -0.222 0.000 1.188 332 A CA 1.154 53.075 52.037 -0.192 0.000 0.631 332 A CB -0.798 18.105 19.000 -0.161 0.000 0.822 332 A HN 0.292 nan 8.150 nan 0.000 0.447 333 I N -0.795 119.617 120.570 -0.264 0.000 2.500 333 I HA -0.130 4.040 4.170 0.000 0.000 0.252 333 I C 2.123 177.984 176.117 -0.428 0.000 1.142 333 I CA 0.671 61.786 61.300 -0.308 0.000 1.451 333 I CB -0.016 37.904 38.000 -0.134 0.000 1.093 333 I HN 0.327 nan 8.210 nan 0.000 0.430 334 L N 0.377 121.406 121.223 -0.322 0.000 2.056 334 L HA -0.159 4.181 4.340 0.000 0.000 0.207 334 L C 2.816 179.579 176.870 -0.179 0.000 1.078 334 L CA 1.221 55.932 54.840 -0.215 0.000 0.749 334 L CB -0.905 41.094 42.059 -0.100 0.000 0.901 334 L HN 0.248 nan 8.230 nan 0.000 0.433 335 A N 0.411 123.123 122.820 -0.181 0.000 1.873 335 A HA -0.279 4.041 4.320 0.000 0.000 0.218 335 A C 2.543 180.015 177.584 -0.188 0.000 1.193 335 A CA 2.200 54.149 52.037 -0.146 0.000 0.629 335 A CB -0.961 17.962 19.000 -0.128 0.000 0.826 335 A HN 0.411 nan 8.150 nan 0.000 0.447 336 A N -0.520 122.131 122.820 -0.281 0.000 1.940 336 A HA 0.127 4.447 4.320 0.000 0.000 0.219 336 A C 2.466 179.789 177.584 -0.435 0.000 1.176 336 A CA 2.270 54.121 52.037 -0.311 0.000 0.631 336 A CB -0.927 17.801 19.000 -0.453 0.000 0.814 336 A HN 1.154 nan 8.150 nan 0.000 0.446 337 A N -0.449 121.961 122.820 -0.683 0.000 1.968 337 A HA -0.108 4.212 4.320 0.000 0.000 0.217 337 A C 1.729 179.299 177.584 -0.023 0.000 1.169 337 A CA 1.510 53.230 52.037 -0.528 0.000 0.638 337 A CB -0.411 17.916 19.000 -1.121 0.000 0.812 337 A HN 0.458 nan 8.150 nan 0.000 0.446 338 D N -0.464 119.964 120.400 0.046 0.000 2.219 338 D HA -0.120 4.521 4.640 0.000 0.000 0.205 338 D C 1.828 178.116 176.300 -0.019 0.000 0.970 338 D CA 1.232 55.307 54.000 0.125 0.000 0.851 338 D CB 0.007 40.853 40.800 0.077 0.000 0.943 338 D HN 0.591 nan 8.370 nan 0.000 0.488 339 K N -0.500 119.821 120.400 -0.131 0.000 2.005 339 K HA -0.102 4.218 4.320 0.000 0.000 0.206 339 K C 1.651 177.922 176.600 -0.549 0.000 1.044 339 K CA 0.916 56.964 56.287 -0.398 0.000 0.942 339 K CB 0.064 32.257 32.500 -0.512 0.000 0.727 339 K HN 0.069 nan 8.250 nan 0.000 0.439 340 W N -0.343 120.991 121.300 0.057 0.000 2.996 340 W HA 0.184 4.845 4.660 0.000 0.000 0.270 340 W C 1.034 177.627 176.519 0.123 0.000 1.280 340 W CA -0.488 56.913 57.345 0.093 0.000 1.549 340 W CB 0.333 29.869 29.460 0.126 0.000 1.079 340 W HN 0.048 nan 8.180 nan 0.000 0.629 341 L N 0.095 121.519 121.223 0.335 0.000 2.640 341 L HA 0.199 4.539 4.340 0.000 0.000 0.230 341 L C 1.044 178.113 176.870 0.332 0.000 1.123 341 L CA 0.646 55.687 54.840 0.335 0.000 0.900 341 L CB -0.738 41.505 42.059 0.306 0.000 1.146 341 L HN -0.292 nan 8.230 nan 0.000 0.484 342 T N -0.801 113.905 114.554 0.252 0.000 2.769 342 T HA 0.413 4.763 4.350 0.000 0.000 0.293 342 T C 1.320 176.079 174.700 0.098 0.000 0.931 342 T CA 0.732 62.939 62.100 0.179 0.000 1.139 342 T CB 0.226 69.154 68.868 0.100 0.000 0.881 342 T HN 0.626 nan 8.240 nan 0.000 0.532 343 G N 4.036 112.876 108.800 0.066 0.000 2.217 343 G HA2 -0.205 3.755 3.960 0.000 0.000 0.246 343 G HA3 -0.205 3.755 3.960 0.000 0.000 0.246 343 G C 0.570 175.501 174.900 0.053 0.000 0.990 343 G CA 0.275 45.396 45.100 0.034 0.000 0.627 343 G HN 0.650 nan 8.290 nan 0.000 0.522 344 L N 0.478 121.763 121.223 0.104 0.000 2.609 344 L HA 0.836 5.176 4.340 0.000 0.000 0.230 344 L C 1.345 178.275 176.870 0.101 0.000 1.087 344 L CA 1.522 56.421 54.840 0.098 0.000 0.874 344 L CB 0.218 42.351 42.059 0.124 0.000 1.114 344 L HN 1.116 nan 8.230 nan 0.000 0.488 345 A N -1.388 121.534 122.820 0.172 0.000 2.581 345 A HA 0.724 5.044 4.320 0.000 0.000 0.290 345 A C -1.229 176.486 177.584 0.218 0.000 1.119 345 A CA -0.588 51.556 52.037 0.178 0.000 0.670 345 A CB 1.102 20.234 19.000 0.220 0.000 1.280 345 A HN 0.048 nan 8.150 nan 0.000 0.425 346 E N -0.934 119.364 120.200 0.165 0.000 2.343 346 E HA 0.647 4.997 4.350 0.000 0.000 0.270 346 E C -1.621 175.100 176.600 0.202 0.000 0.895 346 E CA -0.394 55.992 56.400 -0.024 0.000 0.767 346 E CB 2.325 31.927 29.700 -0.163 0.000 1.248 346 E HN 0.789 nan 8.360 nan 0.000 0.440 347 W N 0.240 121.461 121.300 -0.131 0.000 3.275 347 W HA 0.408 5.068 4.660 0.000 0.000 0.306 347 W C -1.291 175.116 176.519 -0.187 0.000 1.259 347 W CA -0.720 56.563 57.345 -0.102 0.000 1.194 347 W CB 0.335 29.830 29.460 0.058 0.000 1.375 347 W HN 0.378 nan 8.180 nan 0.000 0.564 348 H N 1.444 120.705 119.070 0.318 0.000 2.488 348 H HA 0.437 4.993 4.556 0.000 0.000 0.347 348 H C 0.223 175.756 175.328 0.341 0.000 1.174 348 H CA -0.554 55.622 56.048 0.213 0.000 1.307 348 H CB 1.944 31.823 29.762 0.194 0.000 1.517 348 H HN 0.558 nan 8.280 nan 0.000 0.554 349 V N 0.408 120.533 119.914 0.352 0.000 2.439 349 V HA 0.189 4.309 4.120 0.000 0.000 0.271 349 V C -2.419 173.834 176.094 0.265 0.000 1.040 349 V CA -1.681 60.785 62.300 0.277 0.000 1.002 349 V CB -0.152 31.767 31.823 0.160 0.000 1.000 349 V HN 0.487 nan 8.190 nan 0.000 0.477 350 P HA 0.173 nan 4.420 nan 0.000 0.261 350 P C 0.647 178.185 177.300 0.397 0.000 1.183 350 P CA 0.621 63.926 63.100 0.342 0.000 0.761 350 P CB 1.053 33.018 31.700 0.441 0.000 0.785 351 A N 2.839 125.822 122.820 0.271 0.000 2.123 351 A HA 0.469 4.790 4.320 0.000 0.000 0.214 351 A C 0.899 178.455 177.584 -0.048 0.000 1.152 351 A CA 1.453 53.619 52.037 0.214 0.000 0.728 351 A CB -0.186 18.865 19.000 0.085 0.000 0.814 351 A HN 0.645 nan 8.150 nan 0.000 0.464 352 A N -3.624 119.069 122.820 -0.213 0.000 2.511 352 A HA 0.646 4.966 4.320 0.000 0.000 0.293 352 A C 0.596 177.956 177.584 -0.372 0.000 1.098 352 A CA 0.087 51.677 52.037 -0.746 0.000 0.643 352 A CB -0.502 18.255 19.000 -0.405 0.000 1.302 352 A HN 2.082 nan 8.150 nan 0.000 0.446 353 G N -0.771 107.772 108.800 -0.428 0.000 2.598 353 G HA2 0.167 4.127 3.960 0.000 0.000 0.244 353 G HA3 0.167 4.127 3.960 0.000 0.000 0.244 353 G C 0.417 175.136 174.900 -0.302 0.000 1.302 353 G CA 1.012 45.754 45.100 -0.596 0.000 0.903 353 G HN 2.432 nan 8.290 nan 0.000 0.575 354 M N -2.206 116.964 119.600 -0.717 0.000 2.848 354 M HA 0.693 5.173 4.480 0.000 0.000 0.420 354 M C -0.925 174.300 176.300 -1.791 0.000 1.304 354 M CA -0.275 54.234 55.300 -1.320 0.000 0.844 354 M CB 0.533 32.686 32.600 -0.746 0.000 1.451 354 M HN 0.335 nan 8.290 nan 0.000 0.511 355 F N 1.534 121.178 119.950 -0.511 0.000 2.565 355 F HA 0.724 5.251 4.527 0.000 0.000 0.313 355 F C -0.890 175.149 175.800 0.397 0.000 1.091 355 F CA -1.181 56.776 58.000 -0.071 0.000 0.915 355 F CB 2.049 40.996 39.000 -0.087 0.000 1.208 355 F HN 0.094 nan 8.300 nan 0.000 0.453 356 L N 3.907 125.512 121.223 0.636 0.000 2.322 356 L HA 0.487 4.828 4.340 0.000 0.000 0.281 356 L C -1.496 175.670 176.870 0.493 0.000 1.014 356 L CA -0.659 54.488 54.840 0.512 0.000 0.815 356 L CB 1.441 43.721 42.059 0.368 0.000 1.247 356 L HN 0.746 nan 8.230 nan 0.000 0.421 357 W N 8.120 129.570 121.300 0.250 0.000 2.361 357 W HA 0.538 5.198 4.660 0.000 0.000 0.314 357 W C -1.706 175.016 176.519 0.339 0.000 1.041 357 W CA -0.893 56.586 57.345 0.223 0.000 1.241 357 W CB 1.374 30.916 29.460 0.138 0.000 1.279 357 W HN 0.428 nan 8.180 nan 0.000 0.436 358 I N 6.258 126.880 120.570 0.086 0.000 2.377 358 I HA 0.205 4.375 4.170 0.000 0.000 0.293 358 I C 0.212 176.222 176.117 -0.179 0.000 0.987 358 I CA -0.571 60.758 61.300 0.047 0.000 1.185 358 I CB 1.884 39.891 38.000 0.012 0.000 1.341 358 I HN 0.232 nan 8.210 nan 0.000 0.455 359 K N 6.685 126.963 120.400 -0.203 0.000 2.299 359 K HA 0.389 4.710 4.320 0.000 0.000 0.268 359 K C -0.923 175.510 176.600 -0.278 0.000 1.075 359 K CA -0.550 55.392 56.287 -0.575 0.000 0.936 359 K CB 0.892 32.983 32.500 -0.682 0.000 1.228 359 K HN 0.391 nan 8.250 nan 0.000 0.454 360 V N 4.395 124.153 119.914 -0.261 0.000 2.673 360 V HA 0.001 4.121 4.120 0.000 0.000 0.303 360 V C 0.434 176.450 176.094 -0.130 0.000 1.046 360 V CA 0.100 62.317 62.300 -0.137 0.000 1.126 360 V CB 0.393 32.143 31.823 -0.121 0.000 0.934 360 V HN 0.659 nan 8.190 nan 0.000 0.487 361 K N 2.889 123.248 120.400 -0.067 0.000 2.205 361 K HA 0.533 4.853 4.320 0.000 0.000 0.279 361 K C 1.079 177.650 176.600 -0.047 0.000 1.027 361 K CA 0.420 56.672 56.287 -0.058 0.000 0.932 361 K CB 1.167 33.648 32.500 -0.032 0.000 1.032 361 K HN 1.059 nan 8.250 nan 0.000 0.466 362 G N 2.279 111.050 108.800 -0.048 0.000 2.153 362 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 362 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 362 G C -0.105 174.773 174.900 -0.036 0.000 0.994 362 G CA -0.016 45.063 45.100 -0.035 0.000 0.698 362 G HN 0.520 nan 8.290 nan 0.000 0.521 363 I N -0.334 120.206 120.570 -0.050 0.000 2.499 363 I HA 0.280 4.450 4.170 0.000 0.000 0.288 363 I C 1.018 177.104 176.117 -0.052 0.000 1.048 363 I CA -0.888 60.385 61.300 -0.045 0.000 1.062 363 I CB 1.695 39.668 38.000 -0.046 0.000 1.238 363 I HN 0.083 nan 8.210 nan 0.000 0.426 364 N N 2.421 121.098 118.700 -0.038 0.000 2.148 364 N HA -0.075 4.665 4.740 0.000 0.000 0.186 364 N C -0.212 175.279 175.510 -0.033 0.000 1.031 364 N CA 0.737 53.766 53.050 -0.035 0.000 0.848 364 N CB 0.246 38.718 38.487 -0.025 0.000 1.005 364 N HN 0.519 nan 8.380 nan 0.000 0.427 365 D N -0.308 120.079 120.400 -0.023 0.000 2.408 365 D HA 0.140 4.780 4.640 0.000 0.000 0.243 365 D C -0.298 175.996 176.300 -0.010 0.000 1.075 365 D CA -0.341 53.653 54.000 -0.010 0.000 0.832 365 D CB 2.093 42.892 40.800 -0.003 0.000 1.162 365 D HN -0.209 nan 8.370 nan 0.000 0.515 366 V N 4.845 124.757 119.914 -0.003 0.000 3.620 366 V HA 0.060 4.180 4.120 0.000 0.000 0.286 366 V C 1.772 177.870 176.094 0.008 0.000 1.288 366 V CA 0.859 63.154 62.300 -0.009 0.000 1.178 366 V CB -0.562 31.247 31.823 -0.024 0.000 0.986 366 V HN 0.540 nan 8.190 nan 0.000 0.431 367 K N 0.016 120.426 120.400 0.017 0.000 2.116 367 K HA -0.138 4.182 4.320 0.000 0.000 0.203 367 K C 1.895 178.501 176.600 0.011 0.000 1.052 367 K CA 1.634 57.935 56.287 0.023 0.000 0.952 367 K CB 0.190 32.706 32.500 0.027 0.000 0.729 367 K HN 0.562 nan 8.250 nan 0.000 0.446 368 E N 0.893 121.094 120.200 0.002 0.000 2.072 368 E HA -0.178 4.172 4.350 0.000 0.000 0.190 368 E C 1.772 178.367 176.600 -0.008 0.000 0.982 368 E CA 0.696 57.094 56.400 -0.003 0.000 0.803 368 E CB -0.184 29.513 29.700 -0.006 0.000 0.755 368 E HN 0.121 nan 8.360 nan 0.000 0.453 369 L N 0.884 122.099 121.223 -0.013 0.000 2.021 369 L HA -0.222 4.118 4.340 0.000 0.000 0.215 369 L C 1.929 178.785 176.870 -0.023 0.000 1.074 369 L CA 1.850 56.676 54.840 -0.022 0.000 0.760 369 L CB -0.251 41.790 42.059 -0.030 0.000 0.889 369 L HN 0.159 nan 8.230 nan 0.000 0.433 370 I N -1.080 119.481 120.570 -0.015 0.000 2.339 370 I HA -0.146 4.024 4.170 0.000 0.000 0.245 370 I C 2.375 178.490 176.117 -0.003 0.000 1.096 370 I CA 1.262 62.555 61.300 -0.012 0.000 1.408 370 I CB -0.678 37.324 38.000 0.002 0.000 1.092 370 I HN 0.374 nan 8.210 nan 0.000 0.423 371 E N 1.577 121.779 120.200 0.003 0.000 2.427 371 E HA -0.149 4.201 4.350 0.000 0.000 0.196 371 E C 1.565 178.165 176.600 0.000 0.000 1.028 371 E CA 0.976 57.379 56.400 0.006 0.000 0.864 371 E CB 0.240 29.947 29.700 0.010 0.000 0.813 371 E HN 0.595 nan 8.360 nan 0.000 0.514 372 E N -0.300 119.897 120.200 -0.005 0.000 2.288 372 E HA 0.112 4.462 4.350 0.000 0.000 0.200 372 E C 1.739 178.332 176.600 -0.011 0.000 0.880 372 E CA 0.046 56.441 56.400 -0.007 0.000 0.971 372 E CB 0.520 30.216 29.700 -0.007 0.000 0.954 372 E HN -0.002 nan 8.360 nan 0.000 0.489 373 K N 0.303 120.693 120.400 -0.016 0.000 2.216 373 K HA 0.238 4.558 4.320 0.000 0.000 0.207 373 K C 2.160 178.742 176.600 -0.029 0.000 1.041 373 K CA 0.648 56.922 56.287 -0.022 0.000 0.966 373 K CB 0.129 32.614 32.500 -0.025 0.000 0.955 373 K HN -0.030 nan 8.250 nan 0.000 0.468 374 A N 1.567 124.366 122.820 -0.035 0.000 1.892 374 A HA -0.175 4.145 4.320 0.000 0.000 0.218 374 A C 2.254 179.818 177.584 -0.035 0.000 1.188 374 A CA 1.823 53.832 52.037 -0.046 0.000 0.631 374 A CB -1.033 17.934 19.000 -0.055 0.000 0.822 374 A HN 0.140 nan 8.150 nan 0.000 0.447 375 V N -0.122 119.779 119.914 -0.021 0.000 2.282 375 V HA -0.341 3.779 4.120 0.000 0.000 0.249 375 V C 2.448 178.533 176.094 -0.014 0.000 1.057 375 V CA 2.968 65.260 62.300 -0.013 0.000 1.032 375 V CB -0.594 31.227 31.823 -0.004 0.000 0.645 375 V HN 0.665 nan 8.190 nan 0.000 0.447 376 K N -0.690 119.700 120.400 -0.016 0.000 2.074 376 K HA -0.156 4.164 4.320 0.000 0.000 0.209 376 K C 1.863 178.450 176.600 -0.022 0.000 1.048 376 K CA 1.950 58.227 56.287 -0.016 0.000 0.926 376 K CB -0.244 32.246 32.500 -0.016 0.000 0.713 376 K HN 0.379 nan 8.250 nan 0.000 0.444 377 M N -0.747 118.835 119.600 -0.030 0.000 2.659 377 M HA 0.128 4.609 4.480 0.000 0.000 0.243 377 M C 0.919 177.197 176.300 -0.037 0.000 1.111 377 M CA 1.007 56.285 55.300 -0.038 0.000 1.070 377 M CB -0.252 32.316 32.600 -0.053 0.000 1.525 377 M HN 0.420 nan 8.290 nan 0.000 0.517 378 G N 1.298 110.081 108.800 -0.028 0.000 2.132 378 G HA2 -0.156 3.804 3.960 0.000 0.000 0.228 378 G HA3 -0.156 3.804 3.960 0.000 0.000 0.228 378 G C -0.022 174.864 174.900 -0.024 0.000 1.000 378 G CA 0.263 45.351 45.100 -0.021 0.000 0.693 378 G HN 0.605 nan 8.290 nan 0.000 0.515 379 V N -1.352 118.543 119.914 -0.033 0.000 2.789 379 V HA 0.914 5.034 4.120 0.000 0.000 0.311 379 V C -0.410 175.663 176.094 -0.034 0.000 1.073 379 V CA -1.270 61.007 62.300 -0.039 0.000 0.921 379 V CB 2.209 33.990 31.823 -0.070 0.000 1.009 379 V HN 0.429 nan 8.190 nan 0.000 0.426 380 L N 6.017 127.227 121.223 -0.020 0.000 2.381 380 L HA 0.731 5.071 4.340 0.000 0.000 0.268 380 L C -0.322 176.547 176.870 -0.002 0.000 0.997 380 L CA -0.566 54.272 54.840 -0.003 0.000 0.818 380 L CB 2.257 44.332 42.059 0.026 0.000 1.310 380 L HN 0.679 nan 8.230 nan 0.000 0.416 381 M N 2.993 122.596 119.600 0.004 0.000 2.658 381 M HA 0.389 4.869 4.480 0.000 0.000 0.295 381 M C -1.240 175.112 176.300 0.088 0.000 1.248 381 M CA -1.033 54.291 55.300 0.039 0.000 0.843 381 M CB 2.606 35.199 32.600 -0.012 0.000 1.749 381 M HN 0.234 nan 8.290 nan 0.000 0.464 382 L N 4.052 125.363 121.223 0.147 0.000 2.385 382 L HA 0.341 4.682 4.340 0.000 0.000 0.281 382 L C -2.266 174.749 176.870 0.242 0.000 1.106 382 L CA -1.268 53.694 54.840 0.203 0.000 0.856 382 L CB 0.012 42.233 42.059 0.271 0.000 1.186 382 L HN 0.248 nan 8.230 nan 0.000 0.453 383 P HA 0.075 nan 4.420 nan 0.000 0.265 383 P C 0.707 178.241 177.300 0.390 0.000 1.193 383 P CA 0.097 63.327 63.100 0.218 0.000 0.765 383 P CB 0.593 32.379 31.700 0.143 0.000 0.823 384 G N 2.692 111.756 108.800 0.440 0.000 2.708 384 G HA2 -0.211 3.749 3.960 0.000 0.000 0.210 384 G HA3 -0.211 3.749 3.960 0.000 0.000 0.210 384 G C 0.967 176.310 174.900 0.740 0.000 1.141 384 G CA 0.186 45.743 45.100 0.762 0.000 0.788 384 G HN 0.459 nan 8.290 nan 0.000 0.531 385 N N 1.713 120.666 118.700 0.421 0.000 2.142 385 N HA -0.034 4.706 4.740 0.000 0.000 0.186 385 N C 2.229 177.890 175.510 0.251 0.000 1.023 385 N CA 1.195 54.436 53.050 0.319 0.000 0.852 385 N CB -0.396 38.181 38.487 0.149 0.000 0.998 385 N HN 0.261 nan 8.380 nan 0.000 0.424 386 A N -0.101 122.724 122.820 0.008 0.000 2.216 386 A HA 0.017 4.337 4.320 0.000 0.000 0.214 386 A C 0.753 178.078 177.584 -0.431 0.000 1.160 386 A CA 0.596 52.459 52.037 -0.291 0.000 0.725 386 A CB -0.842 17.857 19.000 -0.501 0.000 0.784 386 A HN 0.283 nan 8.150 nan 0.000 0.472 387 F N -1.663 118.306 119.950 0.032 0.000 2.664 387 F HA 0.301 4.829 4.527 0.000 0.000 0.301 387 F C -0.195 175.333 175.800 -0.453 0.000 1.126 387 F CA -0.030 57.836 58.000 -0.223 0.000 1.373 387 F CB -0.401 38.390 39.000 -0.348 0.000 1.042 387 F HN 0.146 nan 8.300 nan 0.000 0.535 388 Y N -2.408 117.936 120.300 0.074 0.000 2.545 388 Y HA 0.350 4.900 4.550 0.000 0.000 0.348 388 Y C 0.905 176.796 175.900 -0.015 0.000 1.002 388 Y CA -1.261 56.869 58.100 0.050 0.000 1.039 388 Y CB 1.305 39.815 38.460 0.084 0.000 1.271 388 Y HN -0.313 nan 8.280 nan 0.000 0.467 389 V N -0.069 119.933 119.914 0.146 0.000 2.332 389 V HA -0.228 3.892 4.120 0.000 0.000 0.248 389 V C 0.434 176.551 176.094 0.038 0.000 1.055 389 V CA 2.150 64.480 62.300 0.050 0.000 1.038 389 V CB -0.291 31.558 31.823 0.043 0.000 0.651 389 V HN 0.748 nan 8.190 nan 0.000 0.450 390 D N -0.330 120.118 120.400 0.081 0.000 2.485 390 D HA 0.174 4.814 4.640 0.000 0.000 0.229 390 D C 1.076 177.408 176.300 0.053 0.000 1.101 390 D CA 0.430 54.452 54.000 0.036 0.000 0.906 390 D CB 1.070 41.883 40.800 0.022 0.000 1.019 390 D HN 0.273 nan 8.370 nan 0.000 0.516 391 S N 1.329 117.052 115.700 0.037 0.000 2.593 391 S HA -0.080 4.390 4.470 0.000 0.000 0.217 391 S C 1.615 176.228 174.600 0.022 0.000 0.966 391 S CA 0.430 58.664 58.200 0.057 0.000 0.914 391 S CB -0.196 63.008 63.200 0.007 0.000 0.776 391 S HN 0.309 nan 8.310 nan 0.000 0.523 392 S N 1.127 116.826 115.700 -0.001 0.000 2.528 392 S HA 0.491 4.962 4.470 0.000 0.000 0.219 392 S C 0.860 175.453 174.600 -0.011 0.000 0.985 392 S CA 0.007 58.203 58.200 -0.007 0.000 0.914 392 S CB -0.458 62.734 63.200 -0.014 0.000 0.776 392 S HN 0.733 nan 8.310 nan 0.000 0.526 393 A N 2.846 125.652 122.820 -0.023 0.000 2.445 393 A HA 0.557 4.877 4.320 0.000 0.000 0.242 393 A C -2.453 175.100 177.584 -0.051 0.000 1.075 393 A CA -1.250 50.757 52.037 -0.050 0.000 0.777 393 A CB -0.486 18.458 19.000 -0.093 0.000 1.013 393 A HN 0.350 nan 8.150 nan 0.000 0.493 394 P HA 0.238 nan 4.420 nan 0.000 0.271 394 P C -0.525 176.755 177.300 -0.032 0.000 1.216 394 P CA 0.119 63.202 63.100 -0.027 0.000 0.776 394 P CB 1.043 32.727 31.700 -0.026 0.000 0.881 395 S N 2.945 118.656 115.700 0.020 0.000 2.561 395 S HA 0.523 4.993 4.470 0.000 0.000 0.303 395 S C -2.338 172.293 174.600 0.053 0.000 1.110 395 S CA -1.862 56.388 58.200 0.083 0.000 1.034 395 S CB 1.120 64.454 63.200 0.222 0.000 1.010 395 S HN 0.239 nan 8.310 nan 0.000 0.482 396 P HA 0.227 nan 4.420 nan 0.000 0.258 396 P C -0.955 176.151 177.300 -0.324 0.000 1.416 396 P CA -0.065 62.936 63.100 -0.165 0.000 0.927 396 P CB -0.330 31.235 31.700 -0.226 0.000 1.444 397 Y N 0.023 120.208 120.300 -0.191 0.000 2.377 397 Y HA 0.425 4.975 4.550 0.000 0.000 0.339 397 Y C 0.683 176.367 175.900 -0.359 0.000 1.011 397 Y CA -0.763 57.040 58.100 -0.495 0.000 1.093 397 Y CB 1.679 39.548 38.460 -0.985 0.000 1.201 397 Y HN -0.244 nan 8.280 nan 0.000 0.455 398 L N 3.949 125.063 121.223 -0.183 0.000 2.334 398 L HA 0.603 4.943 4.340 0.000 0.000 0.276 398 L C -0.214 176.726 176.870 0.116 0.000 1.014 398 L CA -0.979 53.857 54.840 -0.006 0.000 0.815 398 L CB 1.884 43.924 42.059 -0.032 0.000 1.268 398 L HN 0.498 nan 8.230 nan 0.000 0.428 399 R N 1.977 122.641 120.500 0.274 0.000 2.338 399 R HA 0.727 5.067 4.340 0.000 0.000 0.317 399 R C -1.049 175.409 176.300 0.263 0.000 0.968 399 R CA -0.424 55.869 56.100 0.322 0.000 0.849 399 R CB 1.647 32.018 30.300 0.119 0.000 1.128 399 R HN 0.746 nan 8.270 nan 0.000 0.448 400 A N 2.826 125.843 122.820 0.329 0.000 2.318 400 A HA 0.299 4.619 4.320 0.000 0.000 0.317 400 A C -0.623 177.224 177.584 0.439 0.000 1.159 400 A CA -0.496 51.735 52.037 0.323 0.000 0.799 400 A CB 1.710 20.880 19.000 0.282 0.000 1.194 400 A HN 0.620 nan 8.150 nan 0.000 0.479 401 S N 2.127 118.054 115.700 0.377 0.000 2.416 401 S HA 0.428 4.899 4.470 0.000 0.000 0.287 401 S C -0.044 174.600 174.600 0.073 0.000 1.139 401 S CA -0.522 57.778 58.200 0.166 0.000 1.058 401 S CB -0.618 62.674 63.200 0.154 0.000 0.967 401 S HN 0.980 nan 8.310 nan 0.000 0.495 402 F N 4.051 124.028 119.950 0.045 0.000 2.980 402 F HA 0.407 4.934 4.527 0.000 0.000 0.299 402 F C 1.198 176.975 175.800 -0.039 0.000 1.211 402 F CA -0.585 57.419 58.000 0.006 0.000 1.328 402 F CB -0.633 38.361 39.000 -0.011 0.000 1.154 402 F HN 0.513 nan 8.300 nan 0.000 0.528 403 S N -1.691 113.939 115.700 -0.117 0.000 2.483 403 S HA 0.129 4.599 4.470 0.000 0.000 0.221 403 S C 1.345 175.950 174.600 0.008 0.000 1.030 403 S CA 0.836 58.989 58.200 -0.078 0.000 0.925 403 S CB -0.093 63.082 63.200 -0.042 0.000 0.795 403 S HN 0.376 nan 8.310 nan 0.000 0.511 404 S N 0.583 116.311 115.700 0.047 0.000 3.472 404 S HA 0.614 5.084 4.470 0.000 0.000 0.247 404 S C 0.766 175.413 174.600 0.078 0.000 1.084 404 S CA 0.108 58.359 58.200 0.086 0.000 0.795 404 S CB -0.256 62.991 63.200 0.079 0.000 0.892 404 S HN 0.756 nan 8.310 nan 0.000 0.513 405 A N 2.874 125.738 122.820 0.073 0.000 2.583 405 A HA 0.407 4.727 4.320 0.000 0.000 0.231 405 A C 0.669 178.283 177.584 0.051 0.000 1.065 405 A CA 0.191 52.269 52.037 0.069 0.000 0.760 405 A CB -0.173 18.878 19.000 0.086 0.000 1.001 405 A HN 0.603 nan 8.150 nan 0.000 0.509 406 S N 1.848 117.576 115.700 0.046 0.000 2.632 406 S HA 0.413 4.883 4.470 0.000 0.000 0.267 406 S C -1.936 172.677 174.600 0.021 0.000 1.276 406 S CA -0.785 57.433 58.200 0.031 0.000 0.998 406 S CB 0.540 63.760 63.200 0.033 0.000 0.953 406 S HN 0.458 nan 8.310 nan 0.000 0.547 407 P HA -0.186 nan 4.420 nan 0.000 0.216 407 P C 1.578 178.893 177.300 0.025 0.000 1.150 407 P CA 1.440 64.539 63.100 -0.002 0.000 0.843 407 P CB -0.086 31.603 31.700 -0.018 0.000 0.787 408 E N 0.578 120.797 120.200 0.030 0.000 2.058 408 E HA -0.250 4.101 4.350 0.000 0.000 0.194 408 E C 1.937 178.565 176.600 0.046 0.000 0.997 408 E CA 1.365 57.789 56.400 0.041 0.000 0.801 408 E CB -1.292 28.428 29.700 0.033 0.000 0.746 408 E HN 0.408 nan 8.360 nan 0.000 0.450 409 Q N 0.117 119.944 119.800 0.045 0.000 2.181 409 Q HA -0.074 4.266 4.340 0.000 0.000 0.205 409 Q C 2.401 178.450 176.000 0.082 0.000 0.980 409 Q CA 1.612 57.445 55.803 0.051 0.000 0.862 409 Q CB -0.242 28.527 28.738 0.051 0.000 0.905 409 Q HN 0.372 nan 8.270 nan 0.000 0.429 410 M N 0.058 119.717 119.600 0.098 0.000 2.099 410 M HA -0.174 4.306 4.480 0.000 0.000 0.262 410 M C 1.668 178.095 176.300 0.212 0.000 1.067 410 M CA 1.519 56.918 55.300 0.165 0.000 1.124 410 M CB -0.294 32.343 32.600 0.062 0.000 1.353 410 M HN 0.151 nan 8.290 nan 0.000 0.410 411 D N 0.117 120.597 120.400 0.133 0.000 2.097 411 D HA -0.142 4.498 4.640 0.000 0.000 0.195 411 D C 1.768 178.077 176.300 0.014 0.000 0.989 411 D CA 1.324 55.433 54.000 0.182 0.000 0.827 411 D CB 0.218 41.138 40.800 0.201 0.000 0.966 411 D HN 0.069 nan 8.370 nan 0.000 0.456 412 V N 0.813 120.715 119.914 -0.020 0.000 2.307 412 V HA -0.199 3.921 4.120 0.000 0.000 0.245 412 V C 2.568 178.577 176.094 -0.142 0.000 1.045 412 V CA 1.636 63.863 62.300 -0.123 0.000 1.024 412 V CB -1.112 30.676 31.823 -0.060 0.000 0.651 412 V HN 0.324 nan 8.190 nan 0.000 0.449 413 A N 0.184 122.988 122.820 -0.027 0.000 1.869 413 A HA -0.255 4.065 4.320 0.000 0.000 0.218 413 A C 2.040 179.544 177.584 -0.134 0.000 1.203 413 A CA 2.395 54.405 52.037 -0.044 0.000 0.638 413 A CB -0.881 18.156 19.000 0.061 0.000 0.831 413 A HN 0.466 nan 8.150 nan 0.000 0.450 414 F N -0.262 119.587 119.950 -0.168 0.000 2.206 414 F HA -0.115 4.412 4.527 0.000 0.000 0.298 414 F C 2.635 178.188 175.800 -0.412 0.000 1.090 414 F CA 1.439 59.344 58.000 -0.158 0.000 1.323 414 F CB -0.404 38.620 39.000 0.041 0.000 1.028 414 F HN 0.327 nan 8.300 nan 0.000 0.492 415 Q N 0.849 120.168 119.800 -0.802 0.000 2.002 415 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 415 Q C 2.327 177.975 176.000 -0.587 0.000 0.988 415 Q CA 2.232 57.203 55.803 -1.385 0.000 0.843 415 Q CB -0.616 27.124 28.738 -1.663 0.000 0.908 415 Q HN 0.292 nan 8.270 nan 0.000 0.420 416 V N 1.394 121.074 119.914 -0.391 0.000 2.490 416 V HA -0.245 3.875 4.120 0.000 0.000 0.250 416 V C 2.496 178.482 176.094 -0.179 0.000 1.061 416 V CA 1.379 63.540 62.300 -0.231 0.000 1.064 416 V CB -0.560 31.159 31.823 -0.173 0.000 0.670 416 V HN 0.278 nan 8.190 nan 0.000 0.461 417 L N 0.345 121.445 121.223 -0.204 0.000 2.109 417 L HA 0.025 4.365 4.340 0.000 0.000 0.207 417 L C 2.465 179.271 176.870 -0.106 0.000 1.086 417 L CA 1.919 56.651 54.840 -0.179 0.000 0.760 417 L CB -0.638 41.242 42.059 -0.297 0.000 0.910 417 L HN 0.227 nan 8.230 nan 0.000 0.437 418 A N -1.239 121.544 122.820 -0.062 0.000 1.933 418 A HA -0.268 4.052 4.320 0.000 0.000 0.218 418 A C 2.271 179.866 177.584 0.019 0.000 1.175 418 A CA 1.739 53.804 52.037 0.047 0.000 0.628 418 A CB -0.621 18.504 19.000 0.208 0.000 0.814 418 A HN 0.595 nan 8.150 nan 0.000 0.444 419 Q N -0.435 119.342 119.800 -0.038 0.000 2.061 419 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 419 Q C 1.959 177.946 176.000 -0.023 0.000 0.984 419 Q CA 1.805 57.590 55.803 -0.029 0.000 0.846 419 Q CB -0.190 28.507 28.738 -0.068 0.000 0.902 419 Q HN 0.693 nan 8.270 nan 0.000 0.421 420 L N -0.013 121.185 121.223 -0.042 0.000 2.179 420 L HA -0.097 4.243 4.340 0.000 0.000 0.208 420 L C 2.325 179.179 176.870 -0.027 0.000 1.096 420 L CA 0.342 55.160 54.840 -0.036 0.000 0.779 420 L CB -0.243 41.786 42.059 -0.049 0.000 0.922 420 L HN 0.243 nan 8.230 nan 0.000 0.443 421 I N 0.046 120.601 120.570 -0.026 0.000 2.151 421 I HA -0.344 3.826 4.170 0.000 0.000 0.243 421 I C 2.537 178.654 176.117 0.000 0.000 1.080 421 I CA 1.546 62.838 61.300 -0.013 0.000 1.339 421 I CB -0.390 37.607 38.000 -0.005 0.000 1.039 421 I HN 0.211 nan 8.210 nan 0.000 0.409 422 K N 0.679 121.086 120.400 0.013 0.000 2.103 422 K HA -0.198 4.122 4.320 0.000 0.000 0.207 422 K C 1.865 178.470 176.600 0.007 0.000 1.048 422 K CA 1.507 57.805 56.287 0.018 0.000 0.930 422 K CB -0.153 32.366 32.500 0.032 0.000 0.716 422 K HN 0.438 nan 8.250 nan 0.000 0.444 423 E N -0.110 120.090 120.200 0.000 0.000 2.418 423 E HA -0.042 4.308 4.350 0.000 0.000 0.197 423 E C 1.446 178.042 176.600 -0.007 0.000 1.026 423 E CA 0.416 56.814 56.400 -0.004 0.000 0.862 423 E CB 0.261 29.957 29.700 -0.008 0.000 0.799 423 E HN 0.087 nan 8.360 nan 0.000 0.518 424 S N 0.235 115.930 115.700 -0.009 0.000 2.503 424 S HA 0.133 4.603 4.470 0.000 0.000 0.215 424 S C 0.846 175.439 174.600 -0.010 0.000 1.003 424 S CA -0.034 58.159 58.200 -0.012 0.000 0.910 424 S CB 0.372 63.562 63.200 -0.017 0.000 0.790 424 S HN 0.085 nan 8.310 nan 0.000 0.514 425 L N 0.000 121.219 121.223 -0.007 0.000 2.949 425 L HA 0.000 4.340 4.340 0.000 0.000 0.249 425 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 425 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 425 L HN 0.000 nan 8.230 nan 0.000 0.502