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 1rmg_1_A DATA FIRST_RESID 1 DATA SEQUENCE QLSGSVGPLT SASTKGATKT cNILSYGAVA DNSTDVGPAI TSAWAAcKSG DATA SEQUENCE GLVYIPSGNY ALNTWVTLTG GSATAIQLDG IIYRTGTASG NMIAVTDTTD DATA SEQUENCE FELFSSTSKG AVQGFGYVYH AEGTYGARIL RLTDVTHFSV HDIILVDAPA DATA SEQUENCE FHFTMDTCSD GEVYNMAIRG GNEGGLDGID VWGSNIWVHD VEVTNKDEcV DATA SEQUENCE TVKSPANNIL VESIYcNWSG GCAMGSLGAD TDVTDIVYRN VYTWSSNQMY DATA SEQUENCE MIKSNGGSGT VSNVLLENFI GHGNAYSLDI DGYWSSMTAV AGDGVQLNNI DATA SEQUENCE TVKNWKGTEA NGATRPPIRV VcSDTAPcTD LTLEDIAIWT ESGSSELYLc DATA SEQUENCE RSAYGSGYcL KDSSSHTSYT TTSTVTAAPS GYSATTMAAD LATAFGLTAS DATA SEQUENCE IPIPTIPTSF YPGLTPYSAL AG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.939 176.000 -0.102 0.000 1.003 1 Q CA 0.000 55.749 55.803 -0.091 0.000 1.022 1 Q CB 0.000 28.689 28.738 -0.082 0.000 1.108 2 L N 1.725 122.849 121.223 -0.164 0.000 2.483 2 L HA 0.197 4.537 4.340 0.000 0.000 0.275 2 L C 1.305 178.109 176.870 -0.109 0.000 1.220 2 L CA 0.659 55.410 54.840 -0.148 0.000 0.833 2 L CB 0.306 42.224 42.059 -0.234 0.000 1.102 2 L HN 0.986 nan 8.230 nan 0.000 0.490 3 S N -0.800 114.855 115.700 -0.074 0.000 2.523 3 S HA 0.434 4.904 4.470 0.000 0.000 0.217 3 S C 0.486 175.057 174.600 -0.048 0.000 0.996 3 S CA 0.062 58.230 58.200 -0.053 0.000 0.921 3 S CB 0.710 63.892 63.200 -0.030 0.000 0.829 3 S HN 0.923 nan 8.310 nan 0.000 0.495 4 G N 1.319 110.084 108.800 -0.058 0.000 2.428 4 G HA2 0.460 4.420 3.960 0.000 0.000 0.305 4 G HA3 0.460 4.420 3.960 0.000 0.000 0.305 4 G C -1.086 173.786 174.900 -0.045 0.000 1.260 4 G CA -0.203 44.873 45.100 -0.041 0.000 0.853 4 G HN 0.568 nan 8.290 nan 0.000 0.480 5 S N -1.006 114.687 115.700 -0.012 0.000 2.592 5 S HA 0.671 5.141 4.470 0.000 0.000 0.271 5 S C 0.357 174.975 174.600 0.030 0.000 1.326 5 S CA 0.256 58.457 58.200 0.001 0.000 1.024 5 S CB 1.226 64.438 63.200 0.020 0.000 0.921 5 S HN 1.944 nan 8.310 nan 0.000 0.527 6 V N -1.542 118.394 119.914 0.036 0.000 3.126 6 V HA 1.030 5.150 4.120 0.000 0.000 0.314 6 V C 0.486 176.602 176.094 0.037 0.000 1.138 6 V CA -0.157 62.158 62.300 0.025 0.000 1.034 6 V CB 0.591 32.435 31.823 0.036 0.000 1.075 6 V HN 2.048 nan 8.190 nan 0.000 0.442 7 G N 1.069 109.859 108.800 -0.017 0.000 2.603 7 G HA2 0.065 4.025 3.960 0.000 0.000 0.686 7 G HA3 0.065 4.025 3.960 0.000 0.000 0.686 7 G C -3.146 171.817 174.900 0.106 0.000 1.286 7 G CA -0.315 44.794 45.100 0.014 0.000 0.871 7 G HN 0.959 nan 8.290 nan 0.000 0.568 8 P HA 0.308 nan 4.420 nan 0.000 0.272 8 P C 0.705 178.054 177.300 0.082 0.000 1.230 8 P CA -0.324 62.858 63.100 0.137 0.000 0.788 8 P CB 0.843 32.597 31.700 0.089 0.000 0.949 9 L N 0.523 121.782 121.223 0.061 0.000 2.209 9 L HA 0.085 4.425 4.340 0.000 0.000 0.207 9 L C 1.493 178.359 176.870 -0.007 0.000 1.094 9 L CA 1.707 56.541 54.840 -0.009 0.000 0.790 9 L CB -1.417 40.595 42.059 -0.079 0.000 0.932 9 L HN 0.532 nan 8.230 nan 0.000 0.447 10 T N -3.608 110.950 114.554 0.006 0.000 2.907 10 T HA 0.548 4.899 4.350 0.000 0.000 0.292 10 T C 0.106 174.799 174.700 -0.010 0.000 1.043 10 T CA -0.578 61.520 62.100 -0.004 0.000 1.003 10 T CB 1.990 70.857 68.868 -0.002 0.000 1.084 10 T HN 0.125 nan 8.240 nan 0.000 0.483 11 S N 1.213 116.899 115.700 -0.024 0.000 2.593 11 S HA 0.508 4.978 4.470 0.000 0.000 0.269 11 S C 1.757 176.328 174.600 -0.049 0.000 1.334 11 S CA -0.369 57.802 58.200 -0.048 0.000 1.015 11 S CB 0.509 63.682 63.200 -0.046 0.000 0.912 11 S HN 1.245 nan 8.310 nan 0.000 0.541 12 A N 1.961 124.723 122.820 -0.097 0.000 1.972 12 A HA -0.031 4.289 4.320 0.000 0.000 0.219 12 A C 2.443 180.028 177.584 0.001 0.000 1.169 12 A CA 1.774 53.775 52.037 -0.059 0.000 0.635 12 A CB -1.565 17.319 19.000 -0.193 0.000 0.810 12 A HN 1.315 nan 8.150 nan 0.000 0.446 13 S N -1.008 114.682 115.700 -0.016 0.000 2.383 13 S HA -0.135 4.335 4.470 0.000 0.000 0.227 13 S C 1.836 176.434 174.600 -0.003 0.000 1.026 13 S CA 1.824 60.023 58.200 -0.003 0.000 0.981 13 S CB -1.081 62.114 63.200 -0.008 0.000 0.818 13 S HN 0.456 nan 8.310 nan 0.000 0.472 14 T N 2.452 117.002 114.554 -0.007 0.000 2.777 14 T HA 0.000 4.350 4.350 0.000 0.000 0.266 14 T C 1.771 176.472 174.700 0.001 0.000 1.040 14 T CA 1.528 63.625 62.100 -0.005 0.000 1.141 14 T CB -0.263 68.600 68.868 -0.008 0.000 0.868 14 T HN 0.526 nan 8.240 nan 0.000 0.444 15 K N 0.636 121.040 120.400 0.007 0.000 2.057 15 K HA -0.001 4.319 4.320 0.000 0.000 0.207 15 K C 2.636 179.246 176.600 0.016 0.000 1.049 15 K CA 1.176 57.472 56.287 0.014 0.000 0.931 15 K CB -0.464 32.053 32.500 0.029 0.000 0.714 15 K HN 0.351 nan 8.250 nan 0.000 0.440 16 G N 1.223 110.035 108.800 0.020 0.000 2.422 16 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 16 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 16 G C 1.627 176.528 174.900 0.002 0.000 1.146 16 G CA 0.927 46.033 45.100 0.010 0.000 0.769 16 G HN 0.351 nan 8.290 nan 0.000 0.547 17 A N 0.131 122.951 122.820 0.000 0.000 1.930 17 A HA 0.033 4.353 4.320 0.000 0.000 0.217 17 A C 2.511 180.096 177.584 0.003 0.000 1.175 17 A CA 2.318 54.354 52.037 -0.000 0.000 0.627 17 A CB -0.801 18.198 19.000 -0.002 0.000 0.815 17 A HN 0.285 nan 8.150 nan 0.000 0.443 18 T N -1.069 113.487 114.554 0.003 0.000 2.674 18 T HA -0.005 4.345 4.350 0.000 0.000 0.265 18 T C 0.860 175.564 174.700 0.007 0.000 1.039 18 T CA 1.651 63.753 62.100 0.002 0.000 1.150 18 T CB -0.093 68.773 68.868 -0.002 0.000 0.864 18 T HN 0.542 nan 8.240 nan 0.000 0.427 19 K N 0.491 120.898 120.400 0.012 0.000 2.592 19 K HA 0.242 4.562 4.320 0.000 0.000 0.259 19 K C -2.021 174.600 176.600 0.036 0.000 0.937 19 K CA -0.298 56.004 56.287 0.024 0.000 0.874 19 K CB 1.715 34.227 32.500 0.019 0.000 1.339 19 K HN -0.046 nan 8.250 nan 0.000 0.425 20 T N 2.674 117.262 114.554 0.057 0.000 2.786 20 T HA 0.345 4.695 4.350 0.000 0.000 0.283 20 T C -0.802 173.986 174.700 0.147 0.000 0.992 20 T CA -0.361 61.788 62.100 0.082 0.000 0.954 20 T CB 0.556 69.453 68.868 0.049 0.000 0.934 20 T HN 0.547 nan 8.240 nan 0.000 0.440 21 c N 4.724 123.424 118.600 0.167 0.000 2.206 21 c HA 0.388 4.959 4.570 0.000 0.000 0.324 21 c C 0.892 175.159 174.090 0.295 0.000 1.120 21 c CA -1.416 55.068 56.329 0.258 0.000 1.546 21 c CB -1.370 41.158 42.510 0.030 0.000 2.023 21 c HN 0.789 nan 8.230 nan 0.000 0.448 22 N N 2.723 121.637 118.700 0.356 0.000 2.442 22 N HA 0.104 4.844 4.740 0.000 0.000 0.265 22 N C 1.144 176.828 175.510 0.290 0.000 1.138 22 N CA -0.285 52.938 53.050 0.289 0.000 0.956 22 N CB 0.611 39.258 38.487 0.267 0.000 1.067 22 N HN 0.743 nan 8.380 nan 0.000 0.474 23 I N 1.858 122.517 120.570 0.149 0.000 2.530 23 I HA -0.223 3.947 4.170 0.000 0.000 0.257 23 I C 1.414 177.627 176.117 0.160 0.000 1.179 23 I CA 1.059 62.459 61.300 0.165 0.000 1.440 23 I CB -0.077 37.905 38.000 -0.030 0.000 1.087 23 I HN 0.410 nan 8.210 nan 0.000 0.440 24 L N 0.781 122.061 121.223 0.094 0.000 2.191 24 L HA -0.119 4.221 4.340 0.000 0.000 0.212 24 L C 2.474 179.372 176.870 0.046 0.000 1.103 24 L CA 1.120 56.007 54.840 0.079 0.000 0.769 24 L CB -0.552 41.545 42.059 0.063 0.000 0.908 24 L HN 0.287 nan 8.230 nan 0.000 0.438 25 S N -1.571 114.143 115.700 0.024 0.000 2.522 25 S HA -0.035 4.435 4.470 0.000 0.000 0.227 25 S C 0.769 175.139 174.600 -0.382 0.000 0.986 25 S CA 0.473 58.569 58.200 -0.172 0.000 0.929 25 S CB -0.078 62.972 63.200 -0.251 0.000 0.769 25 S HN 0.378 nan 8.310 nan 0.000 0.529 26 Y N 0.689 121.006 120.300 0.030 0.000 2.720 26 Y HA 0.438 4.988 4.550 0.000 0.000 0.277 26 Y C 1.466 177.383 175.900 0.028 0.000 1.144 26 Y CA -0.321 57.797 58.100 0.030 0.000 1.221 26 Y CB 0.215 38.696 38.460 0.034 0.000 1.163 26 Y HN 0.229 nan 8.280 nan 0.000 0.537 27 G N -0.143 108.712 108.800 0.092 0.000 2.157 27 G HA2 -0.181 3.779 3.960 0.000 0.000 0.239 27 G HA3 -0.181 3.779 3.960 0.000 0.000 0.239 27 G C 0.334 175.288 174.900 0.090 0.000 0.982 27 G CA -0.181 44.966 45.100 0.078 0.000 0.650 27 G HN 0.627 nan 8.290 nan 0.000 0.527 28 A N -0.330 122.554 122.820 0.108 0.000 2.388 28 A HA 0.723 5.043 4.320 0.000 0.000 0.257 28 A C 0.214 177.887 177.584 0.149 0.000 1.095 28 A CA 0.373 52.487 52.037 0.129 0.000 0.791 28 A CB 1.189 20.250 19.000 0.102 0.000 1.029 28 A HN 1.229 nan 8.150 nan 0.000 0.489 29 V N 1.684 121.703 119.914 0.175 0.000 2.525 29 V HA 0.503 4.623 4.120 0.000 0.000 0.299 29 V C 0.595 176.748 176.094 0.097 0.000 1.034 29 V CA -0.091 62.277 62.300 0.114 0.000 0.863 29 V CB 1.501 33.359 31.823 0.059 0.000 0.999 29 V HN 1.159 nan 8.190 nan 0.000 0.423 30 A N 2.892 125.691 122.820 -0.036 0.000 3.074 30 A HA 0.305 4.625 4.320 0.000 0.000 0.251 30 A C 0.772 178.208 177.584 -0.246 0.000 1.695 30 A CA 0.068 51.865 52.037 -0.399 0.000 1.343 30 A CB -0.676 18.041 19.000 -0.472 0.000 1.078 30 A HN 0.915 nan 8.150 nan 0.000 0.644 31 D N -1.202 119.118 120.400 -0.133 0.000 2.402 31 D HA -0.012 4.628 4.640 0.000 0.000 0.216 31 D C 0.421 176.668 176.300 -0.088 0.000 1.128 31 D CA -0.448 53.497 54.000 -0.092 0.000 0.833 31 D CB -0.546 40.227 40.800 -0.044 0.000 0.971 31 D HN 0.218 nan 8.370 nan 0.000 0.503 32 N N -0.291 118.348 118.700 -0.103 0.000 2.727 32 N HA -0.273 4.467 4.740 0.000 0.000 0.249 32 N C 0.105 175.594 175.510 -0.036 0.000 1.048 32 N CA 1.066 54.069 53.050 -0.079 0.000 0.714 32 N CB -1.286 37.096 38.487 -0.177 0.000 0.959 32 N HN 0.290 nan 8.380 nan 0.000 0.544 33 S N -3.157 112.547 115.700 0.006 0.000 3.369 33 S HA 0.144 4.614 4.470 0.000 0.000 0.251 33 S C -0.247 174.375 174.600 0.037 0.000 1.093 33 S CA 0.540 58.748 58.200 0.012 0.000 0.952 33 S CB 0.071 63.265 63.200 -0.011 0.000 0.965 33 S HN 0.274 nan 8.310 nan 0.000 0.436 34 T N 3.582 118.163 114.554 0.046 0.000 2.779 34 T HA 0.249 4.599 4.350 0.000 0.000 0.296 34 T C -0.657 174.097 174.700 0.089 0.000 0.938 34 T CA 0.039 62.174 62.100 0.057 0.000 1.119 34 T CB 0.717 69.619 68.868 0.056 0.000 0.891 34 T HN 0.334 nan 8.240 nan 0.000 0.526 35 D N 2.706 123.150 120.400 0.073 0.000 2.570 35 D HA -0.077 4.563 4.640 0.000 0.000 0.243 35 D C 0.850 177.207 176.300 0.094 0.000 1.171 35 D CA 0.164 54.214 54.000 0.083 0.000 0.879 35 D CB 0.653 41.483 40.800 0.049 0.000 1.143 35 D HN 0.292 nan 8.370 nan 0.000 0.511 36 V N 4.525 124.507 119.914 0.114 0.000 3.406 36 V HA 0.088 4.208 4.120 0.000 0.000 0.263 36 V C 1.966 178.085 176.094 0.041 0.000 1.172 36 V CA 1.495 63.844 62.300 0.081 0.000 1.140 36 V CB -0.111 31.752 31.823 0.067 0.000 0.784 36 V HN 0.728 nan 8.190 nan 0.000 0.467 37 G N 1.068 109.906 108.800 0.063 0.000 2.553 37 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 37 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 37 G C -0.196 174.724 174.900 0.033 0.000 1.195 37 G CA 1.333 46.466 45.100 0.054 0.000 0.779 37 G HN 0.511 nan 8.290 nan 0.000 0.577 38 P HA -0.076 nan 4.420 nan 0.000 0.216 38 P C 2.232 179.563 177.300 0.052 0.000 1.153 38 P CA 2.118 65.243 63.100 0.042 0.000 0.858 38 P CB -0.175 31.552 31.700 0.045 0.000 0.789 39 A N -0.748 122.108 122.820 0.059 0.000 1.877 39 A HA -0.191 4.129 4.320 0.000 0.000 0.216 39 A C 2.210 179.807 177.584 0.022 0.000 1.186 39 A CA 1.537 53.624 52.037 0.083 0.000 0.620 39 A CB -1.641 17.409 19.000 0.084 0.000 0.822 39 A HN 0.104 nan 8.150 nan 0.000 0.443 40 I N -0.362 120.202 120.570 -0.011 0.000 2.208 40 I HA -0.242 3.928 4.170 0.000 0.000 0.245 40 I C 2.574 178.691 176.117 -0.000 0.000 1.097 40 I CA 1.790 63.071 61.300 -0.031 0.000 1.363 40 I CB -0.673 37.294 38.000 -0.055 0.000 1.051 40 I HN 0.270 nan 8.210 nan 0.000 0.413 41 T N -0.013 114.545 114.554 0.007 0.000 2.746 41 T HA -0.149 4.201 4.350 0.000 0.000 0.267 41 T C 2.093 176.826 174.700 0.054 0.000 1.039 41 T CA 1.816 63.938 62.100 0.037 0.000 1.142 41 T CB -0.180 68.703 68.868 0.026 0.000 0.866 41 T HN 0.293 nan 8.240 nan 0.000 0.444 42 S N 1.299 117.004 115.700 0.007 0.000 2.383 42 S HA 0.056 4.526 4.470 0.000 0.000 0.227 42 S C 2.563 176.955 174.600 -0.345 0.000 1.026 42 S CA 0.801 58.980 58.200 -0.036 0.000 0.981 42 S CB -0.449 62.820 63.200 0.115 0.000 0.818 42 S HN 0.582 nan 8.310 nan 0.000 0.472 43 A N 1.299 123.813 122.820 -0.510 0.000 1.930 43 A HA -0.101 4.219 4.320 0.000 0.000 0.217 43 A C 1.835 179.259 177.584 -0.267 0.000 1.175 43 A CA 0.967 52.533 52.037 -0.784 0.000 0.627 43 A CB -0.875 17.862 19.000 -0.438 0.000 0.815 43 A HN 0.772 nan 8.150 nan 0.000 0.443 44 W N 0.858 122.021 121.300 -0.228 0.000 2.355 44 W HA -0.185 4.476 4.660 0.000 0.000 0.309 44 W C 2.272 178.731 176.519 -0.100 0.000 1.206 44 W CA 1.959 59.234 57.345 -0.116 0.000 1.284 44 W CB -0.372 29.043 29.460 -0.075 0.000 1.145 44 W HN 0.421 nan 8.180 nan 0.000 0.502 45 A N 1.064 123.915 122.820 0.051 0.000 1.948 45 A HA -0.162 4.158 4.320 0.000 0.000 0.220 45 A C 2.127 179.640 177.584 -0.118 0.000 1.177 45 A CA 2.924 54.943 52.037 -0.029 0.000 0.636 45 A CB -1.260 17.762 19.000 0.037 0.000 0.815 45 A HN 0.363 nan 8.150 nan 0.000 0.449 46 A N -2.440 120.298 122.820 -0.136 0.000 1.975 46 A HA 0.047 4.367 4.320 0.000 0.000 0.215 46 A C 1.946 179.457 177.584 -0.123 0.000 1.170 46 A CA 1.417 53.400 52.037 -0.089 0.000 0.656 46 A CB -0.555 18.437 19.000 -0.013 0.000 0.821 46 A HN 0.568 nan 8.150 nan 0.000 0.449 47 c N -0.198 118.281 118.600 -0.201 0.000 3.038 47 c HA 0.158 4.728 4.570 0.000 0.000 0.279 47 c C 2.318 176.188 174.090 -0.367 0.000 1.276 47 c CA 0.150 56.359 56.329 -0.200 0.000 1.697 47 c CB -0.672 41.770 42.510 -0.114 0.000 2.032 47 c HN 0.795 nan 8.230 nan 0.000 0.636 48 K N 0.736 120.748 120.400 -0.647 0.000 2.360 48 K HA -0.054 4.266 4.320 0.000 0.000 0.201 48 K C 0.282 176.579 176.600 -0.505 0.000 1.046 48 K CA 1.284 56.965 56.287 -1.010 0.000 0.940 48 K CB -0.125 31.533 32.500 -1.404 0.000 0.748 48 K HN 0.378 nan 8.250 nan 0.000 0.465 49 S N 0.573 116.096 115.700 -0.294 0.000 2.516 49 S HA 0.451 4.921 4.470 0.000 0.000 0.268 49 S C 0.399 174.934 174.600 -0.108 0.000 1.251 49 S CA -0.399 57.703 58.200 -0.163 0.000 1.153 49 S CB 1.293 64.424 63.200 -0.116 0.000 1.009 49 S HN 0.589 nan 8.310 nan 0.000 0.479 50 G N 2.193 110.944 108.800 -0.082 0.000 2.199 50 G HA2 -0.189 3.771 3.960 0.000 0.000 0.254 50 G HA3 -0.189 3.771 3.960 0.000 0.000 0.254 50 G C 0.406 175.285 174.900 -0.035 0.000 0.982 50 G CA -0.133 44.941 45.100 -0.043 0.000 0.632 50 G HN 1.017 nan 8.290 nan 0.000 0.529 51 G N -0.970 107.794 108.800 -0.059 0.000 2.642 51 G HA2 0.781 4.742 3.960 0.000 0.000 0.291 51 G HA3 0.781 4.742 3.960 0.000 0.000 0.291 51 G C -0.831 174.071 174.900 0.003 0.000 1.345 51 G CA -0.288 44.795 45.100 -0.028 0.000 1.043 51 G HN 1.192 nan 8.290 nan 0.000 0.528 52 L N -0.067 121.177 121.223 0.035 0.000 2.406 52 L HA 0.626 4.966 4.340 0.000 0.000 0.272 52 L C -0.701 176.234 176.870 0.108 0.000 0.980 52 L CA -0.625 54.266 54.840 0.085 0.000 0.831 52 L CB 2.177 44.290 42.059 0.090 0.000 1.253 52 L HN 0.269 nan 8.230 nan 0.000 0.406 53 V N 5.407 125.406 119.914 0.140 0.000 2.432 53 V HA 0.230 4.350 4.120 0.000 0.000 0.271 53 V C -0.796 175.400 176.094 0.169 0.000 1.046 53 V CA -0.228 62.156 62.300 0.141 0.000 0.945 53 V CB 0.731 32.661 31.823 0.179 0.000 0.992 53 V HN 0.676 nan 8.190 nan 0.000 0.471 54 Y N 6.322 126.624 120.300 0.002 0.000 2.341 54 Y HA 0.635 5.185 4.550 0.000 0.000 0.338 54 Y C -0.326 175.543 175.900 -0.051 0.000 0.965 54 Y CA -1.759 56.322 58.100 -0.032 0.000 1.108 54 Y CB 1.457 39.919 38.460 0.004 0.000 1.180 54 Y HN 0.538 nan 8.280 nan 0.000 0.458 55 I N 9.741 130.080 120.570 -0.385 0.000 2.428 55 I HA 0.318 4.488 4.170 0.000 0.000 0.279 55 I C -2.458 173.289 176.117 -0.617 0.000 1.040 55 I CA -2.081 58.919 61.300 -0.501 0.000 1.171 55 I CB 1.249 39.024 38.000 -0.375 0.000 1.312 55 I HN 0.455 nan 8.210 nan 0.000 0.470 56 P HA 0.022 nan 4.420 nan 0.000 0.272 56 P C 0.073 177.349 177.300 -0.039 0.000 1.240 56 P CA -0.204 62.618 63.100 -0.464 0.000 0.791 56 P CB 0.612 32.114 31.700 -0.330 0.000 0.978 57 S N 0.364 116.070 115.700 0.010 0.000 2.558 57 S HA 0.434 4.904 4.470 0.000 0.000 0.293 57 S C 0.335 174.957 174.600 0.037 0.000 1.292 57 S CA 1.138 59.367 58.200 0.049 0.000 1.063 57 S CB -1.319 61.901 63.200 0.033 0.000 0.831 57 S HN 0.783 nan 8.310 nan 0.000 0.499 58 G N 3.938 112.737 108.800 -0.002 0.000 2.356 58 G HA2 0.141 4.101 3.960 0.000 0.000 0.300 58 G HA3 0.141 4.101 3.960 0.000 0.000 0.300 58 G C -2.080 172.636 174.900 -0.307 0.000 1.331 58 G CA -0.996 43.974 45.100 -0.217 0.000 0.905 58 G HN 0.640 nan 8.290 nan 0.000 0.587 59 N N 0.039 118.479 118.700 -0.433 0.000 2.392 59 N HA 0.632 5.372 4.740 0.000 0.000 0.283 59 N C -1.524 173.749 175.510 -0.394 0.000 1.003 59 N CA -0.125 52.822 53.050 -0.172 0.000 0.892 59 N CB 1.548 40.022 38.487 -0.021 0.000 1.193 59 N HN 0.444 nan 8.380 nan 0.000 0.487 60 Y N -0.120 120.291 120.300 0.185 0.000 2.462 60 Y HA 0.619 5.169 4.550 0.000 0.000 0.346 60 Y C 0.100 176.119 175.900 0.199 0.000 0.976 60 Y CA -1.232 56.946 58.100 0.130 0.000 1.044 60 Y CB 1.599 40.099 38.460 0.067 0.000 1.230 60 Y HN 0.474 nan 8.280 nan 0.000 0.455 61 A N 2.699 125.697 122.820 0.296 0.000 2.292 61 A HA 0.666 4.986 4.320 0.000 0.000 0.319 61 A C -1.475 176.246 177.584 0.228 0.000 1.206 61 A CA -0.561 51.627 52.037 0.252 0.000 0.835 61 A CB 0.648 19.745 19.000 0.161 0.000 1.164 61 A HN 0.687 nan 8.150 nan 0.000 0.505 62 L N 2.963 124.333 121.223 0.245 0.000 2.295 62 L HA 0.365 4.705 4.340 0.000 0.000 0.281 62 L C 0.679 177.724 176.870 0.292 0.000 1.018 62 L CA 0.021 55.011 54.840 0.249 0.000 0.841 62 L CB 0.441 42.651 42.059 0.251 0.000 1.218 62 L HN 0.865 nan 8.230 nan 0.000 0.424 63 N N 1.484 120.280 118.700 0.161 0.000 2.415 63 N HA 0.051 4.791 4.740 0.000 0.000 0.174 63 N C -0.340 175.064 175.510 -0.175 0.000 1.048 63 N CA 0.797 53.863 53.050 0.027 0.000 0.895 63 N CB 0.638 39.126 38.487 0.001 0.000 1.036 63 N HN 0.707 nan 8.380 nan 0.000 0.449 64 T N -2.232 112.280 114.554 -0.071 0.000 2.861 64 T HA 0.390 4.740 4.350 0.000 0.000 0.287 64 T C -0.417 174.385 174.700 0.171 0.000 1.003 64 T CA -0.825 61.161 62.100 -0.190 0.000 0.977 64 T CB 0.828 69.627 68.868 -0.115 0.000 0.996 64 T HN 0.089 nan 8.240 nan 0.000 0.448 65 W N 1.856 123.143 121.300 -0.021 0.000 2.137 65 W HA 0.474 5.134 4.660 0.000 0.000 0.344 65 W C 0.555 177.037 176.519 -0.062 0.000 1.286 65 W CA -1.148 56.172 57.345 -0.042 0.000 1.240 65 W CB 0.710 30.144 29.460 -0.044 0.000 1.141 65 W HN 0.694 nan 8.180 nan 0.000 0.579 66 V N -0.456 119.555 119.914 0.162 0.000 2.628 66 V HA 0.700 4.820 4.120 0.000 0.000 0.306 66 V C -0.493 175.556 176.094 -0.075 0.000 1.045 66 V CA -0.680 61.624 62.300 0.007 0.000 0.905 66 V CB 1.647 33.432 31.823 -0.063 0.000 0.997 66 V HN 0.477 nan 8.190 nan 0.000 0.436 67 T N 6.530 121.012 114.554 -0.119 0.000 2.892 67 T HA 0.559 4.909 4.350 0.000 0.000 0.311 67 T C -0.472 174.051 174.700 -0.295 0.000 1.033 67 T CA -0.197 61.800 62.100 -0.171 0.000 0.991 67 T CB 0.561 69.378 68.868 -0.085 0.000 0.981 67 T HN 0.671 nan 8.240 nan 0.000 0.457 68 L N 3.103 124.010 121.223 -0.527 0.000 2.265 68 L HA 0.679 5.019 4.340 0.000 0.000 0.289 68 L C 0.533 177.034 176.870 -0.616 0.000 1.033 68 L CA -0.554 53.682 54.840 -1.005 0.000 0.814 68 L CB 1.339 42.291 42.059 -1.844 0.000 1.203 68 L HN 0.502 nan 8.230 nan 0.000 0.423 69 T N 1.093 115.571 114.554 -0.126 0.000 2.901 69 T HA 0.604 4.954 4.350 0.000 0.000 0.293 69 T C 0.627 175.528 174.700 0.335 0.000 1.084 69 T CA 0.376 62.526 62.100 0.083 0.000 1.008 69 T CB 1.703 70.580 68.868 0.014 0.000 1.170 69 T HN 0.891 nan 8.240 nan 0.000 0.509 70 G N 1.110 110.024 108.800 0.190 0.000 2.198 70 G HA2 -0.101 3.859 3.960 0.000 0.000 0.260 70 G HA3 -0.101 3.859 3.960 0.000 0.000 0.260 70 G C 0.501 175.473 174.900 0.120 0.000 1.025 70 G CA 0.262 45.447 45.100 0.142 0.000 0.769 70 G HN 1.086 nan 8.290 nan 0.000 0.507 71 G N -1.100 107.826 108.800 0.211 0.000 2.507 71 G HA2 0.626 4.586 3.960 0.000 0.000 0.271 71 G HA3 0.626 4.586 3.960 0.000 0.000 0.271 71 G C -0.055 174.852 174.900 0.011 0.000 1.189 71 G CA 0.596 45.694 45.100 -0.003 0.000 0.859 71 G HN 1.257 nan 8.290 nan 0.000 0.542 72 S N -0.868 114.806 115.700 -0.044 0.000 2.689 72 S HA 0.502 4.972 4.470 0.000 0.000 0.274 72 S C 0.144 174.750 174.600 0.011 0.000 1.176 72 S CA 0.759 58.967 58.200 0.013 0.000 1.014 72 S CB 0.544 63.740 63.200 -0.006 0.000 1.071 72 S HN 2.376 nan 8.310 nan 0.000 0.478 73 A N 2.596 125.458 122.820 0.070 0.000 2.519 73 A HA -0.074 4.246 4.320 0.000 0.000 0.297 73 A C 0.438 178.055 177.584 0.055 0.000 1.472 73 A CA 1.464 53.540 52.037 0.064 0.000 0.739 73 A CB -2.267 16.746 19.000 0.022 0.000 1.096 73 A HN 1.071 nan 8.150 nan 0.000 0.414 74 T N -1.491 113.141 114.554 0.129 0.000 2.888 74 T HA 0.964 5.314 4.350 0.000 0.000 0.288 74 T C -0.257 174.597 174.700 0.258 0.000 1.063 74 T CA 0.592 62.766 62.100 0.123 0.000 1.010 74 T CB 1.608 70.444 68.868 -0.054 0.000 1.214 74 T HN 2.210 nan 8.240 nan 0.000 0.533 75 A N 1.488 124.444 122.820 0.226 0.000 2.612 75 A HA 0.784 5.105 4.320 0.000 0.000 0.293 75 A C -1.817 175.892 177.584 0.209 0.000 1.075 75 A CA -0.654 51.461 52.037 0.130 0.000 0.680 75 A CB 1.147 20.228 19.000 0.134 0.000 1.279 75 A HN 0.771 nan 8.150 nan 0.000 0.411 76 I N 1.049 121.680 120.570 0.102 0.000 2.439 76 I HA 0.348 4.518 4.170 0.000 0.000 0.285 76 I C -0.254 175.790 176.117 -0.121 0.000 1.021 76 I CA -0.179 61.171 61.300 0.084 0.000 1.091 76 I CB 2.064 40.135 38.000 0.118 0.000 1.242 76 I HN 0.767 nan 8.210 nan 0.000 0.439 77 Q N 6.339 126.028 119.800 -0.184 0.000 2.430 77 Q HA 0.359 4.699 4.340 0.000 0.000 0.245 77 Q C -1.363 174.458 176.000 -0.298 0.000 1.021 77 Q CA -0.860 54.624 55.803 -0.531 0.000 0.867 77 Q CB 1.366 29.900 28.738 -0.339 0.000 1.210 77 Q HN 0.536 nan 8.270 nan 0.000 0.487 78 L N 5.115 126.117 121.223 -0.369 0.000 2.288 78 L HA 0.283 4.623 4.340 0.000 0.000 0.283 78 L C -0.531 176.214 176.870 -0.209 0.000 1.072 78 L CA 0.391 55.081 54.840 -0.250 0.000 0.862 78 L CB 0.793 42.714 42.059 -0.229 0.000 1.245 78 L HN 0.580 nan 8.230 nan 0.000 0.432 79 D N 2.962 123.277 120.400 -0.142 0.000 2.363 79 D HA 0.284 4.924 4.640 0.000 0.000 0.214 79 D C 0.634 176.921 176.300 -0.021 0.000 1.093 79 D CA 0.396 54.356 54.000 -0.067 0.000 0.837 79 D CB 0.912 41.722 40.800 0.016 0.000 0.948 79 D HN 0.631 nan 8.370 nan 0.000 0.507 80 G N -0.318 108.482 108.800 -0.001 0.000 3.175 80 G HA2 0.696 4.656 3.960 0.000 0.000 0.255 80 G HA3 0.696 4.656 3.960 0.000 0.000 0.255 80 G C -0.834 174.100 174.900 0.056 0.000 1.352 80 G CA -0.598 44.569 45.100 0.112 0.000 1.037 80 G HN 0.033 nan 8.290 nan 0.000 0.556 81 I N 0.772 121.403 120.570 0.102 0.000 2.465 81 I HA 0.338 4.508 4.170 0.000 0.000 0.291 81 I C -0.795 175.321 176.117 -0.002 0.000 1.014 81 I CA -0.728 60.538 61.300 -0.057 0.000 1.093 81 I CB 2.068 39.972 38.000 -0.159 0.000 1.267 81 I HN 0.057 nan 8.210 nan 0.000 0.431 82 I N 6.295 126.780 120.570 -0.141 0.000 2.336 82 I HA 0.301 4.471 4.170 0.000 0.000 0.292 82 I C -0.659 175.324 176.117 -0.223 0.000 0.991 82 I CA -0.609 60.667 61.300 -0.040 0.000 1.227 82 I CB 0.743 38.706 38.000 -0.062 0.000 1.366 82 I HN 0.390 nan 8.210 nan 0.000 0.466 83 Y N 4.473 124.797 120.300 0.040 0.000 2.352 83 Y HA 0.418 4.968 4.550 0.000 0.000 0.339 83 Y C 0.789 176.770 175.900 0.134 0.000 0.992 83 Y CA -0.706 57.405 58.100 0.018 0.000 1.100 83 Y CB 1.351 39.894 38.460 0.137 0.000 1.192 83 Y HN 0.446 nan 8.280 nan 0.000 0.458 84 R N 1.346 122.016 120.500 0.283 0.000 2.316 84 R HA 0.141 4.481 4.340 0.000 0.000 0.314 84 R C 0.310 176.867 176.300 0.429 0.000 1.069 84 R CA 0.731 57.042 56.100 0.353 0.000 0.959 84 R CB 0.520 31.000 30.300 0.299 0.000 0.987 84 R HN 0.992 nan 8.270 nan 0.000 0.446 85 T N 0.087 114.846 114.554 0.342 0.000 2.954 85 T HA 0.202 4.552 4.350 0.000 0.000 0.252 85 T C 0.916 175.708 174.700 0.154 0.000 0.983 85 T CA 0.132 62.362 62.100 0.216 0.000 0.941 85 T CB 0.464 69.422 68.868 0.150 0.000 1.141 85 T HN 0.519 nan 8.240 nan 0.000 0.500 86 G N 1.460 110.379 108.800 0.199 0.000 2.527 86 G HA2 0.417 4.377 3.960 0.000 0.000 0.248 86 G HA3 0.417 4.377 3.960 0.000 0.000 0.248 86 G C 0.730 175.680 174.900 0.084 0.000 1.231 86 G CA 0.269 45.319 45.100 -0.084 0.000 0.838 86 G HN 0.417 nan 8.290 nan 0.000 0.570 87 T N -1.923 112.596 114.554 -0.058 0.000 3.040 87 T HA 0.571 4.921 4.350 0.000 0.000 0.266 87 T C 1.043 175.823 174.700 0.133 0.000 1.005 87 T CA 0.503 62.688 62.100 0.143 0.000 0.906 87 T CB 0.262 69.168 68.868 0.063 0.000 1.082 87 T HN 0.840 nan 8.240 nan 0.000 0.531 88 A N 1.359 124.111 122.820 -0.113 0.000 2.366 88 A HA 0.668 4.988 4.320 0.000 0.000 0.250 88 A C 0.745 178.514 177.584 0.307 0.000 1.099 88 A CA -0.379 51.619 52.037 -0.065 0.000 0.794 88 A CB 0.218 18.959 19.000 -0.432 0.000 1.056 88 A HN 0.369 nan 8.150 nan 0.000 0.499 89 S N -1.566 114.271 115.700 0.228 0.000 2.671 89 S HA 0.702 5.172 4.470 0.000 0.000 0.272 89 S C 0.763 175.558 174.600 0.326 0.000 1.174 89 S CA 0.639 58.966 58.200 0.211 0.000 1.004 89 S CB 0.736 63.987 63.200 0.084 0.000 1.077 89 S HN 2.378 nan 8.310 nan 0.000 0.553 90 G N 1.573 110.451 108.800 0.131 0.000 2.445 90 G HA2 -0.143 3.817 3.960 0.000 0.000 0.212 90 G HA3 -0.143 3.817 3.960 0.000 0.000 0.212 90 G C -1.400 173.445 174.900 -0.092 0.000 1.217 90 G CA -0.600 44.551 45.100 0.086 0.000 1.002 90 G HN 0.684 nan 8.290 nan 0.000 0.574 91 N N 0.604 119.211 118.700 -0.155 0.000 2.372 91 N HA 0.488 5.228 4.740 0.000 0.000 0.285 91 N C 1.499 176.627 175.510 -0.637 0.000 1.008 91 N CA -0.462 52.393 53.050 -0.325 0.000 0.880 91 N CB 1.616 40.004 38.487 -0.164 0.000 1.239 91 N HN 0.556 nan 8.380 nan 0.000 0.484 92 M N 1.008 120.044 119.600 -0.941 0.000 2.108 92 M HA 0.008 4.488 4.480 0.000 0.000 0.261 92 M C 0.271 176.325 176.300 -0.409 0.000 1.066 92 M CA 1.634 56.281 55.300 -1.089 0.000 1.107 92 M CB -0.001 32.029 32.600 -0.949 0.000 1.356 92 M HN 0.414 nan 8.290 nan 0.000 0.406 93 I N -0.054 120.326 120.570 -0.317 0.000 2.478 93 I HA 0.483 4.653 4.170 0.000 0.000 0.287 93 I C -0.921 175.074 176.117 -0.204 0.000 1.042 93 I CA -0.772 60.397 61.300 -0.219 0.000 1.067 93 I CB 1.891 39.766 38.000 -0.207 0.000 1.233 93 I HN -0.054 nan 8.210 nan 0.000 0.431 94 A N 6.187 128.884 122.820 -0.205 0.000 2.356 94 A HA 0.854 5.174 4.320 0.000 0.000 0.310 94 A C -1.095 176.313 177.584 -0.294 0.000 1.075 94 A CA -0.540 51.376 52.037 -0.202 0.000 0.746 94 A CB 1.665 20.576 19.000 -0.148 0.000 1.221 94 A HN 0.404 nan 8.150 nan 0.000 0.443 95 V N 2.464 122.186 119.914 -0.321 0.000 2.487 95 V HA 0.776 4.896 4.120 0.000 0.000 0.298 95 V C 0.265 176.144 176.094 -0.358 0.000 1.028 95 V CA 0.057 62.076 62.300 -0.468 0.000 0.860 95 V CB 1.634 33.071 31.823 -0.643 0.000 0.991 95 V HN 1.187 nan 8.190 nan 0.000 0.427 96 T N -0.113 114.263 114.554 -0.296 0.000 2.896 96 T HA 0.476 4.826 4.350 0.000 0.000 0.297 96 T C -0.622 173.999 174.700 -0.131 0.000 1.108 96 T CA -0.614 61.368 62.100 -0.196 0.000 1.004 96 T CB 1.894 70.683 68.868 -0.132 0.000 1.159 96 T HN 0.700 nan 8.240 nan 0.000 0.499 97 D N 0.886 121.227 120.400 -0.098 0.000 2.802 97 D HA -0.125 4.515 4.640 0.000 0.000 0.229 97 D C -0.555 175.736 176.300 -0.014 0.000 1.203 97 D CA 1.067 55.042 54.000 -0.042 0.000 0.712 97 D CB -1.290 39.501 40.800 -0.014 0.000 0.973 97 D HN 0.715 nan 8.370 nan 0.000 0.407 98 T N 0.219 114.748 114.554 -0.041 0.000 2.912 98 T HA 0.504 4.854 4.350 0.000 0.000 0.299 98 T C -0.178 174.554 174.700 0.053 0.000 1.052 98 T CA -0.483 61.620 62.100 0.006 0.000 0.996 98 T CB 2.937 71.759 68.868 -0.076 0.000 1.070 98 T HN 0.122 nan 8.240 nan 0.000 0.465 99 T N 1.540 116.170 114.554 0.126 0.000 2.893 99 T HA 0.520 4.871 4.350 0.000 0.000 0.291 99 T C -1.259 173.590 174.700 0.249 0.000 1.028 99 T CA -0.141 62.083 62.100 0.207 0.000 0.995 99 T CB 0.953 69.935 68.868 0.190 0.000 1.051 99 T HN 0.808 nan 8.240 nan 0.000 0.470 100 D N 2.210 122.807 120.400 0.328 0.000 3.437 100 D HA -0.172 4.468 4.640 0.000 0.000 0.243 100 D C -1.423 175.094 176.300 0.362 0.000 1.104 100 D CA 0.740 54.911 54.000 0.284 0.000 1.009 100 D CB -1.384 39.503 40.800 0.145 0.000 0.937 100 D HN 0.378 nan 8.370 nan 0.000 0.417 101 F N 1.519 121.615 119.950 0.242 0.000 2.588 101 F HA 0.684 5.211 4.527 0.000 0.000 0.314 101 F C -0.879 175.083 175.800 0.269 0.000 1.069 101 F CA -0.843 57.303 58.000 0.242 0.000 0.931 101 F CB 1.938 41.082 39.000 0.241 0.000 1.260 101 F HN 0.091 nan 8.300 nan 0.000 0.465 102 E N 4.880 124.692 120.200 -0.646 0.000 2.291 102 E HA 0.481 4.831 4.350 0.000 0.000 0.276 102 E C -2.368 173.850 176.600 -0.636 0.000 0.896 102 E CA -0.882 55.247 56.400 -0.453 0.000 0.774 102 E CB 1.981 31.575 29.700 -0.176 0.000 1.227 102 E HN 0.650 nan 8.360 nan 0.000 0.413 103 L N 6.589 127.561 121.223 -0.418 0.000 2.319 103 L HA 0.689 5.030 4.340 0.000 0.000 0.281 103 L C -1.663 175.146 176.870 -0.102 0.000 1.005 103 L CA -0.335 54.359 54.840 -0.244 0.000 0.828 103 L CB 0.661 42.612 42.059 -0.181 0.000 1.227 103 L HN 0.534 nan 8.230 nan 0.000 0.415 104 F N 1.838 121.547 119.950 -0.401 0.000 2.877 104 F HA 0.802 5.330 4.527 0.000 0.000 0.319 104 F C -1.236 174.390 175.800 -0.290 0.000 1.174 104 F CA -1.057 56.624 58.000 -0.531 0.000 0.903 104 F CB 0.997 39.496 39.000 -0.835 0.000 1.357 104 F HN 0.386 nan 8.300 nan 0.000 0.472 105 S N -0.094 115.368 115.700 -0.396 0.000 2.532 105 S HA 0.480 4.950 4.470 0.000 0.000 0.299 105 S C 0.360 174.897 174.600 -0.106 0.000 1.105 105 S CA 0.035 58.029 58.200 -0.344 0.000 1.018 105 S CB 1.314 64.406 63.200 -0.180 0.000 1.021 105 S HN 1.285 nan 8.310 nan 0.000 0.483 106 S N 2.528 118.167 115.700 -0.102 0.000 2.522 106 S HA -0.049 4.421 4.470 0.000 0.000 0.227 106 S C 1.408 176.059 174.600 0.085 0.000 0.986 106 S CA 1.113 59.380 58.200 0.112 0.000 0.929 106 S CB -0.584 62.683 63.200 0.112 0.000 0.769 106 S HN 0.891 nan 8.310 nan 0.000 0.529 107 T N -2.987 111.588 114.554 0.036 0.000 3.001 107 T HA 0.323 4.673 4.350 0.000 0.000 0.251 107 T C 0.736 175.456 174.700 0.033 0.000 1.040 107 T CA 0.437 62.560 62.100 0.038 0.000 0.985 107 T CB -0.353 68.529 68.868 0.024 0.000 1.011 107 T HN 0.310 nan 8.240 nan 0.000 0.509 108 S N 0.835 116.549 115.700 0.024 0.000 3.490 108 S HA -0.147 4.323 4.470 0.000 0.000 0.301 108 S C 0.733 175.331 174.600 -0.003 0.000 1.233 108 S CA 1.241 59.454 58.200 0.021 0.000 0.914 108 S CB -1.576 61.657 63.200 0.055 0.000 1.047 108 S HN 0.750 nan 8.310 nan 0.000 0.602 109 K N 0.216 120.604 120.400 -0.021 0.000 2.438 109 K HA 0.232 4.552 4.320 0.000 0.000 0.206 109 K C 1.035 177.600 176.600 -0.059 0.000 1.081 109 K CA 0.329 56.597 56.287 -0.031 0.000 1.053 109 K CB 0.927 33.418 32.500 -0.014 0.000 0.908 109 K HN 0.347 nan 8.250 nan 0.000 0.556 110 G N 1.352 110.103 108.800 -0.081 0.000 2.380 110 G HA2 0.423 4.383 3.960 0.000 0.000 0.242 110 G HA3 0.423 4.383 3.960 0.000 0.000 0.242 110 G C -0.474 174.349 174.900 -0.128 0.000 1.298 110 G CA -0.004 45.029 45.100 -0.111 0.000 0.878 110 G HN 0.211 nan 8.290 nan 0.000 0.542 111 A N 1.113 123.846 122.820 -0.146 0.000 2.609 111 A HA 0.741 5.061 4.320 0.000 0.000 0.291 111 A C -1.229 176.224 177.584 -0.219 0.000 1.096 111 A CA -0.521 51.410 52.037 -0.176 0.000 0.684 111 A CB 1.867 20.757 19.000 -0.183 0.000 1.282 111 A HN 1.188 nan 8.150 nan 0.000 0.412 112 V N 1.454 121.231 119.914 -0.229 0.000 2.443 112 V HA 0.502 4.622 4.120 0.000 0.000 0.293 112 V C -0.549 175.364 176.094 -0.302 0.000 1.021 112 V CA -0.398 61.748 62.300 -0.256 0.000 0.848 112 V CB 1.473 33.175 31.823 -0.201 0.000 0.998 112 V HN 0.911 nan 8.190 nan 0.000 0.424 113 Q N 3.294 122.816 119.800 -0.463 0.000 2.421 113 Q HA 0.458 4.798 4.340 0.000 0.000 0.242 113 Q C 0.994 176.708 176.000 -0.476 0.000 1.024 113 Q CA 0.377 55.841 55.803 -0.566 0.000 0.891 113 Q CB 1.216 29.390 28.738 -0.939 0.000 1.222 113 Q HN 0.805 nan 8.270 nan 0.000 0.483 114 G N 2.843 111.490 108.800 -0.255 0.000 2.650 114 G HA2 -0.100 3.860 3.960 0.000 0.000 0.214 114 G HA3 -0.100 3.860 3.960 0.000 0.000 0.214 114 G C -0.142 174.821 174.900 0.105 0.000 1.136 114 G CA -0.193 44.852 45.100 -0.091 0.000 0.789 114 G HN 0.774 nan 8.290 nan 0.000 0.536 115 F N -0.160 119.869 119.950 0.132 0.000 3.048 115 F HA -0.229 4.298 4.527 0.000 0.000 0.269 115 F C 1.918 177.750 175.800 0.054 0.000 0.960 115 F CA -0.016 58.097 58.000 0.189 0.000 0.909 115 F CB -1.552 37.542 39.000 0.156 0.000 0.837 115 F HN 0.166 nan 8.300 nan 0.000 0.768 116 G N -0.330 108.596 108.800 0.210 0.000 2.470 116 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 116 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 116 G C 1.227 175.872 174.900 -0.423 0.000 1.121 116 G CA 0.851 45.908 45.100 -0.071 0.000 0.766 116 G HN 0.693 nan 8.290 nan 0.000 0.553 117 Y N 0.816 121.050 120.300 -0.110 0.000 2.315 117 Y HA -0.038 4.512 4.550 0.000 0.000 0.288 117 Y C 2.261 178.103 175.900 -0.096 0.000 1.154 117 Y CA 0.783 58.846 58.100 -0.060 0.000 1.229 117 Y CB -0.788 37.723 38.460 0.084 0.000 0.980 117 Y HN 0.014 nan 8.280 nan 0.000 0.540 118 V N 0.269 119.534 119.914 -1.081 0.000 2.392 118 V HA -0.329 3.791 4.120 0.000 0.000 0.249 118 V C 1.964 177.742 176.094 -0.527 0.000 1.059 118 V CA 2.207 63.975 62.300 -0.887 0.000 1.051 118 V CB -1.033 30.288 31.823 -0.836 0.000 0.658 118 V HN 0.488 nan 8.190 nan 0.000 0.455 119 Y N -0.130 119.944 120.300 -0.377 0.000 2.269 119 Y HA -0.068 4.482 4.550 0.000 0.000 0.294 119 Y C 2.556 178.364 175.900 -0.152 0.000 1.120 119 Y CA 1.608 59.563 58.100 -0.242 0.000 1.159 119 Y CB -0.684 37.639 38.460 -0.227 0.000 1.024 119 Y HN 0.356 nan 8.280 nan 0.000 0.532 120 H N -1.040 118.050 119.070 0.032 0.000 2.387 120 H HA -0.095 4.461 4.556 0.000 0.000 0.299 120 H C 2.274 177.593 175.328 -0.016 0.000 1.090 120 H CA 0.490 56.510 56.048 -0.045 0.000 1.332 120 H CB -0.080 29.691 29.762 0.013 0.000 1.386 120 H HN 0.370 nan 8.280 nan 0.000 0.516 121 A N 1.226 124.106 122.820 0.101 0.000 2.024 121 A HA -0.187 4.133 4.320 0.000 0.000 0.220 121 A C 1.776 179.375 177.584 0.026 0.000 1.164 121 A CA 1.598 53.677 52.037 0.069 0.000 0.643 121 A CB -0.147 18.885 19.000 0.053 0.000 0.806 121 A HN 0.493 nan 8.150 nan 0.000 0.451 122 E N -1.617 118.584 120.200 0.001 0.000 2.463 122 E HA 0.325 4.675 4.350 0.000 0.000 0.193 122 E C 0.902 177.509 176.600 0.011 0.000 1.041 122 E CA 0.178 56.576 56.400 -0.003 0.000 0.879 122 E CB 0.056 29.740 29.700 -0.027 0.000 0.997 122 E HN 0.682 nan 8.360 nan 0.000 0.478 123 G N 2.148 110.952 108.800 0.008 0.000 2.143 123 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 123 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 123 G C 0.460 175.336 174.900 -0.040 0.000 0.991 123 G CA 0.768 45.860 45.100 -0.014 0.000 0.689 123 G HN 0.391 nan 8.290 nan 0.000 0.522 124 T N -3.017 111.509 114.554 -0.046 0.000 2.773 124 T HA 0.799 5.150 4.350 0.000 0.000 0.278 124 T C -0.587 174.002 174.700 -0.184 0.000 1.011 124 T CA -1.027 61.066 62.100 -0.012 0.000 1.014 124 T CB 2.332 71.283 68.868 0.138 0.000 1.293 124 T HN 0.498 nan 8.240 nan 0.000 0.554 125 Y N -1.588 118.756 120.300 0.072 0.000 2.545 125 Y HA 0.708 5.258 4.550 0.000 0.000 0.348 125 Y C 0.744 176.373 175.900 -0.451 0.000 1.002 125 Y CA -0.706 57.347 58.100 -0.077 0.000 1.039 125 Y CB 2.470 40.884 38.460 -0.076 0.000 1.271 125 Y HN 1.144 nan 8.280 nan 0.000 0.467 126 G N 0.143 108.562 108.800 -0.636 0.000 3.211 126 G HA2 0.662 4.622 3.960 0.000 0.000 0.167 126 G HA3 0.662 4.622 3.960 0.000 0.000 0.167 126 G C -0.776 173.906 174.900 -0.364 0.000 1.212 126 G CA -0.520 44.044 45.100 -0.893 0.000 0.928 126 G HN 0.801 nan 8.290 nan 0.000 0.607 127 A N -0.698 121.982 122.820 -0.235 0.000 2.386 127 A HA 0.614 4.934 4.320 0.000 0.000 0.246 127 A C 0.414 177.835 177.584 -0.271 0.000 1.089 127 A CA 0.118 52.039 52.037 -0.194 0.000 0.790 127 A CB 0.175 19.036 19.000 -0.232 0.000 1.042 127 A HN 0.536 nan 8.150 nan 0.000 0.497 128 R N -0.227 120.108 120.500 -0.275 0.000 2.528 128 R HA 0.521 4.861 4.340 0.000 0.000 0.271 128 R C 0.887 177.027 176.300 -0.266 0.000 1.056 128 R CA -0.286 55.687 56.100 -0.212 0.000 1.117 128 R CB 0.422 30.659 30.300 -0.106 0.000 1.085 128 R HN 0.672 nan 8.270 nan 0.000 0.530 129 I N 0.079 120.532 120.570 -0.196 0.000 2.260 129 I HA 0.029 4.199 4.170 0.000 0.000 0.237 129 I C 0.194 176.191 176.117 -0.200 0.000 1.075 129 I CA 0.701 61.862 61.300 -0.232 0.000 1.376 129 I CB 0.138 38.040 38.000 -0.163 0.000 1.107 129 I HN 0.226 nan 8.210 nan 0.000 0.420 130 L N 0.786 121.956 121.223 -0.089 0.000 2.385 130 L HA 0.496 4.836 4.340 0.000 0.000 0.273 130 L C -0.502 176.409 176.870 0.067 0.000 0.990 130 L CA -0.236 54.554 54.840 -0.082 0.000 0.821 130 L CB 1.561 43.493 42.059 -0.211 0.000 1.279 130 L HN 0.045 nan 8.230 nan 0.000 0.412 131 R N 4.509 125.010 120.500 0.003 0.000 2.514 131 R HA 0.674 5.014 4.340 0.000 0.000 0.296 131 R C -2.040 174.230 176.300 -0.050 0.000 1.012 131 R CA -0.701 55.414 56.100 0.025 0.000 0.897 131 R CB 1.340 31.634 30.300 -0.010 0.000 1.184 131 R HN 0.611 nan 8.270 nan 0.000 0.440 132 L N 2.963 124.155 121.223 -0.051 0.000 2.313 132 L HA 0.499 4.839 4.340 0.000 0.000 0.283 132 L C -0.569 176.149 176.870 -0.253 0.000 1.013 132 L CA -0.028 54.703 54.840 -0.181 0.000 0.816 132 L CB 2.250 44.190 42.059 -0.198 0.000 1.236 132 L HN 0.628 nan 8.230 nan 0.000 0.419 133 T N 2.482 116.889 114.554 -0.244 0.000 2.840 133 T HA 0.255 4.605 4.350 0.000 0.000 0.287 133 T C -0.380 174.205 174.700 -0.191 0.000 0.991 133 T CA -0.474 61.497 62.100 -0.216 0.000 0.964 133 T CB 1.080 69.865 68.868 -0.139 0.000 0.954 133 T HN 0.632 nan 8.240 nan 0.000 0.438 134 D N 1.987 122.279 120.400 -0.180 0.000 2.699 134 D HA -0.143 4.497 4.640 0.000 0.000 0.239 134 D C -0.558 175.661 176.300 -0.135 0.000 1.136 134 D CA 0.475 54.403 54.000 -0.121 0.000 0.668 134 D CB -0.401 40.356 40.800 -0.072 0.000 1.060 134 D HN 0.292 nan 8.370 nan 0.000 0.429 135 V N 0.877 120.661 119.914 -0.217 0.000 2.483 135 V HA 0.584 4.704 4.120 0.000 0.000 0.295 135 V C 0.680 176.722 176.094 -0.086 0.000 1.035 135 V CA -0.235 61.916 62.300 -0.248 0.000 0.896 135 V CB 1.972 33.467 31.823 -0.546 0.000 0.986 135 V HN 0.245 nan 8.190 nan 0.000 0.447 136 T N 3.072 117.689 114.554 0.105 0.000 2.893 136 T HA 0.485 4.835 4.350 0.000 0.000 0.293 136 T C -0.563 174.343 174.700 0.343 0.000 1.027 136 T CA -0.230 61.983 62.100 0.188 0.000 0.988 136 T CB 0.374 69.276 68.868 0.056 0.000 1.043 136 T HN 0.906 nan 8.240 nan 0.000 0.461 137 H N 2.885 122.169 119.070 0.356 0.000 2.935 137 H HA -0.140 4.416 4.556 0.000 0.000 0.341 137 H C -0.898 174.641 175.328 0.351 0.000 1.161 137 H CA 1.361 57.550 56.048 0.235 0.000 1.135 137 H CB -1.853 28.007 29.762 0.164 0.000 1.605 137 H HN 0.600 nan 8.280 nan 0.000 0.409 138 F N -1.061 119.016 119.950 0.211 0.000 2.715 138 F HA 0.765 5.292 4.527 0.000 0.000 0.318 138 F C -0.887 175.023 175.800 0.183 0.000 1.141 138 F CA -0.555 57.584 58.000 0.233 0.000 0.950 138 F CB 1.618 40.818 39.000 0.334 0.000 1.374 138 F HN 0.170 nan 8.300 nan 0.000 0.477 139 S N 0.411 116.259 115.700 0.246 0.000 2.541 139 S HA 0.826 5.296 4.470 0.000 0.000 0.271 139 S C -2.075 172.694 174.600 0.282 0.000 1.133 139 S CA -0.708 57.581 58.200 0.149 0.000 0.876 139 S CB 1.479 64.771 63.200 0.153 0.000 1.105 139 S HN 0.968 nan 8.310 nan 0.000 0.470 140 V N 3.525 123.576 119.914 0.229 0.000 2.525 140 V HA 0.780 4.900 4.120 0.000 0.000 0.299 140 V C -0.753 175.291 176.094 -0.082 0.000 1.034 140 V CA -0.379 61.980 62.300 0.097 0.000 0.863 140 V CB 0.969 32.911 31.823 0.198 0.000 0.999 140 V HN 1.260 nan 8.190 nan 0.000 0.423 141 H N 0.933 119.821 119.070 -0.305 0.000 3.003 141 H HA 0.533 5.089 4.556 0.000 0.000 0.327 141 H C -0.538 174.632 175.328 -0.263 0.000 1.353 141 H CA -0.747 54.981 56.048 -0.533 0.000 1.142 141 H CB 1.231 30.226 29.762 -1.278 0.000 1.864 141 H HN 0.435 nan 8.280 nan 0.000 0.529 142 D N 0.107 120.408 120.400 -0.165 0.000 2.772 142 D HA -0.166 4.474 4.640 0.000 0.000 0.233 142 D C -0.277 175.955 176.300 -0.114 0.000 1.143 142 D CA 1.590 55.548 54.000 -0.071 0.000 0.700 142 D CB -0.923 39.894 40.800 0.029 0.000 1.076 142 D HN 0.644 nan 8.370 nan 0.000 0.430 143 I N -3.358 117.131 120.570 -0.135 0.000 3.042 143 I HA 0.690 4.860 4.170 0.000 0.000 0.310 143 I C -0.418 175.635 176.117 -0.108 0.000 1.117 143 I CA -1.283 59.931 61.300 -0.143 0.000 1.003 143 I CB 2.123 40.004 38.000 -0.198 0.000 1.228 143 I HN -0.215 nan 8.210 nan 0.000 0.443 144 I N 3.558 124.061 120.570 -0.112 0.000 2.465 144 I HA 0.463 4.633 4.170 0.000 0.000 0.291 144 I C -0.963 175.089 176.117 -0.109 0.000 1.014 144 I CA -0.532 60.712 61.300 -0.093 0.000 1.093 144 I CB 2.080 40.026 38.000 -0.090 0.000 1.267 144 I HN 0.373 nan 8.210 nan 0.000 0.431 145 L N 6.762 127.940 121.223 -0.074 0.000 2.349 145 L HA 0.685 5.025 4.340 0.000 0.000 0.278 145 L C -0.944 175.933 176.870 0.012 0.000 0.996 145 L CA -0.854 53.968 54.840 -0.029 0.000 0.825 145 L CB 1.846 43.930 42.059 0.042 0.000 1.243 145 L HN 0.259 nan 8.230 nan 0.000 0.412 146 V N 1.324 121.232 119.914 -0.011 0.000 2.656 146 V HA 0.282 4.402 4.120 0.000 0.000 0.307 146 V C -0.183 175.947 176.094 0.060 0.000 1.051 146 V CA -0.581 61.711 62.300 -0.012 0.000 0.893 146 V CB 1.778 33.519 31.823 -0.137 0.000 0.999 146 V HN 0.837 nan 8.190 nan 0.000 0.426 147 D N 3.018 123.529 120.400 0.185 0.000 2.802 147 D HA -0.179 4.461 4.640 0.000 0.000 0.229 147 D C 0.361 176.745 176.300 0.140 0.000 1.203 147 D CA 1.005 55.145 54.000 0.232 0.000 0.712 147 D CB -0.388 40.523 40.800 0.185 0.000 0.973 147 D HN 1.076 nan 8.370 nan 0.000 0.407 148 A N 2.122 124.925 122.820 -0.028 0.000 2.462 148 A HA 0.410 4.730 4.320 0.000 0.000 0.243 148 A C -1.035 176.532 177.584 -0.028 0.000 1.076 148 A CA -0.685 51.196 52.037 -0.259 0.000 0.773 148 A CB 0.573 19.079 19.000 -0.824 0.000 1.010 148 A HN 0.255 nan 8.150 nan 0.000 0.493 149 P HA -0.039 nan 4.420 nan 0.000 0.220 149 P C 0.770 178.180 177.300 0.184 0.000 1.148 149 P CA 2.132 65.219 63.100 -0.022 0.000 0.803 149 P CB 0.362 31.891 31.700 -0.284 0.000 0.782 150 A N -2.529 120.295 122.820 0.007 0.000 2.841 150 A HA 0.482 4.802 4.320 0.000 0.000 0.188 150 A C -0.617 176.981 177.584 0.023 0.000 1.149 150 A CA -0.227 51.798 52.037 -0.020 0.000 1.384 150 A CB -0.437 18.359 19.000 -0.340 0.000 1.874 150 A HN -0.194 nan 8.150 nan 0.000 0.643 151 F N 1.009 120.922 119.950 -0.062 0.000 2.410 151 F HA 0.437 4.964 4.527 0.000 0.000 0.334 151 F C 1.423 177.155 175.800 -0.113 0.000 1.134 151 F CA 0.120 58.108 58.000 -0.019 0.000 1.227 151 F CB 0.080 39.101 39.000 0.035 0.000 1.194 151 F HN 0.505 nan 8.300 nan 0.000 0.571 152 H N 0.435 119.679 119.070 0.289 0.000 2.361 152 H HA 0.150 4.706 4.556 0.000 0.000 0.308 152 H C -0.507 174.963 175.328 0.236 0.000 1.053 152 H CA 1.083 57.244 56.048 0.189 0.000 1.377 152 H CB 0.290 30.147 29.762 0.159 0.000 1.434 152 H HN 0.286 nan 8.280 nan 0.000 0.548 153 F N 1.258 121.312 119.950 0.174 0.000 2.653 153 F HA 0.416 4.943 4.527 0.000 0.000 0.327 153 F C -1.341 174.483 175.800 0.039 0.000 1.195 153 F CA -1.174 56.871 58.000 0.074 0.000 0.993 153 F CB 1.368 40.403 39.000 0.058 0.000 1.259 153 F HN -0.216 nan 8.300 nan 0.000 0.478 154 T N 7.168 121.829 114.554 0.178 0.000 2.824 154 T HA 0.549 4.899 4.350 0.000 0.000 0.282 154 T C -0.277 174.255 174.700 -0.279 0.000 0.993 154 T CA -0.492 61.542 62.100 -0.110 0.000 0.967 154 T CB 1.605 70.489 68.868 0.026 0.000 0.960 154 T HN 0.528 nan 8.240 nan 0.000 0.441 155 M N 3.294 122.587 119.600 -0.512 0.000 2.023 155 M HA 0.276 4.756 4.480 0.000 0.000 0.325 155 M C -0.735 175.002 176.300 -0.938 0.000 0.963 155 M CA -0.746 54.237 55.300 -0.528 0.000 0.928 155 M CB 0.988 33.349 32.600 -0.399 0.000 1.429 155 M HN 0.436 nan 8.290 nan 0.000 0.404 156 D N 3.150 122.997 120.400 -0.921 0.000 2.396 156 D HA 0.167 4.807 4.640 0.000 0.000 0.225 156 D C -0.302 175.559 176.300 -0.732 0.000 1.121 156 D CA 0.451 53.691 54.000 -1.267 0.000 0.853 156 D CB 0.722 41.184 40.800 -0.563 0.000 1.043 156 D HN 0.733 nan 8.370 nan 0.000 0.500 157 T N 2.164 116.238 114.554 -0.799 0.000 3.704 157 T HA -0.159 4.191 4.350 0.000 0.000 0.388 157 T C 0.209 174.801 174.700 -0.181 0.000 0.763 157 T CA 0.227 62.179 62.100 -0.245 0.000 2.005 157 T CB -2.078 66.766 68.868 -0.041 0.000 1.752 157 T HN 0.447 nan 8.240 nan 0.000 0.747 158 C N 1.745 120.942 119.300 -0.173 0.000 2.505 158 C HA 0.962 5.422 4.460 0.000 0.000 0.358 158 C C 0.772 175.813 174.990 0.086 0.000 1.226 158 C CA -0.230 58.756 59.018 -0.053 0.000 1.900 158 C CB 1.933 29.620 27.740 -0.088 0.000 2.306 158 C HN 1.000 nan 8.230 nan 0.000 0.512 159 S N -0.448 115.368 115.700 0.194 0.000 2.570 159 S HA 0.570 5.040 4.470 0.000 0.000 0.270 159 S C -1.588 173.043 174.600 0.052 0.000 1.149 159 S CA -0.503 57.758 58.200 0.101 0.000 0.837 159 S CB 1.229 64.432 63.200 0.006 0.000 1.124 159 S HN 0.848 nan 8.310 nan 0.000 0.465 160 D N 0.011 120.372 120.400 -0.065 0.000 2.746 160 D HA -0.084 4.556 4.640 0.000 0.000 0.241 160 D C 0.220 176.379 176.300 -0.236 0.000 1.140 160 D CA 1.699 55.614 54.000 -0.142 0.000 0.707 160 D CB -1.459 39.156 40.800 -0.309 0.000 1.034 160 D HN 1.033 nan 8.370 nan 0.000 0.423 161 G N -0.110 108.456 108.800 -0.389 0.000 2.498 161 G HA2 0.606 4.566 3.960 0.000 0.000 0.312 161 G HA3 0.606 4.566 3.960 0.000 0.000 0.312 161 G C -1.128 173.480 174.900 -0.486 0.000 1.230 161 G CA -0.601 43.872 45.100 -1.045 0.000 0.968 161 G HN 0.082 nan 8.290 nan 0.000 0.481 162 E N 0.105 120.042 120.200 -0.437 0.000 2.263 162 E HA 0.526 4.876 4.350 0.000 0.000 0.268 162 E C -1.537 175.036 176.600 -0.045 0.000 0.884 162 E CA -0.551 55.780 56.400 -0.114 0.000 0.766 162 E CB 2.542 32.241 29.700 -0.002 0.000 1.196 162 E HN 0.231 nan 8.360 nan 0.000 0.416 163 V N 5.613 125.492 119.914 -0.058 0.000 2.531 163 V HA 0.554 4.674 4.120 0.000 0.000 0.301 163 V C -1.210 174.758 176.094 -0.210 0.000 1.034 163 V CA -0.544 61.736 62.300 -0.033 0.000 0.865 163 V CB 0.908 32.772 31.823 0.068 0.000 0.995 163 V HN 0.650 nan 8.190 nan 0.000 0.424 164 Y N 2.662 122.743 120.300 -0.365 0.000 2.713 164 Y HA 0.574 5.124 4.550 0.000 0.000 0.335 164 Y C -0.267 175.490 175.900 -0.239 0.000 1.222 164 Y CA -1.870 55.884 58.100 -0.577 0.000 1.061 164 Y CB 0.859 38.593 38.460 -1.211 0.000 1.314 164 Y HN 0.430 nan 8.280 nan 0.000 0.453 165 N N 0.716 119.338 118.700 -0.131 0.000 2.671 165 N HA -0.174 4.566 4.740 0.000 0.000 0.261 165 N C -1.426 174.078 175.510 -0.009 0.000 1.053 165 N CA 1.370 54.430 53.050 0.016 0.000 0.732 165 N CB -0.797 37.757 38.487 0.111 0.000 0.887 165 N HN 0.805 nan 8.380 nan 0.000 0.546 166 M N -0.262 119.346 119.600 0.014 0.000 2.550 166 M HA 0.685 5.165 4.480 0.000 0.000 0.292 166 M C -0.510 175.849 176.300 0.098 0.000 1.221 166 M CA -0.737 54.576 55.300 0.022 0.000 0.873 166 M CB 2.508 35.103 32.600 -0.008 0.000 1.727 166 M HN 0.177 nan 8.290 nan 0.000 0.459 167 A N 3.026 125.880 122.820 0.056 0.000 2.356 167 A HA 0.894 5.214 4.320 0.000 0.000 0.310 167 A C -1.202 176.377 177.584 -0.009 0.000 1.075 167 A CA -0.568 51.501 52.037 0.052 0.000 0.746 167 A CB 0.889 19.908 19.000 0.032 0.000 1.221 167 A HN 0.836 nan 8.150 nan 0.000 0.443 168 I N 2.111 122.662 120.570 -0.031 0.000 2.439 168 I HA 0.485 4.655 4.170 0.000 0.000 0.285 168 I C -0.060 175.959 176.117 -0.163 0.000 1.021 168 I CA -0.318 60.911 61.300 -0.118 0.000 1.091 168 I CB 1.849 39.770 38.000 -0.133 0.000 1.242 168 I HN 0.748 nan 8.210 nan 0.000 0.439 169 R N 5.025 125.418 120.500 -0.180 0.000 2.473 169 R HA 0.703 5.043 4.340 0.000 0.000 0.303 169 R C -0.832 175.424 176.300 -0.074 0.000 1.002 169 R CA -0.342 55.672 56.100 -0.145 0.000 0.884 169 R CB 1.769 31.938 30.300 -0.217 0.000 1.173 169 R HN 0.811 nan 8.270 nan 0.000 0.464 170 G N 1.360 110.172 108.800 0.020 0.000 3.140 170 G HA2 0.558 4.518 3.960 0.000 0.000 0.271 170 G HA3 0.558 4.518 3.960 0.000 0.000 0.271 170 G C -0.499 174.553 174.900 0.253 0.000 1.370 170 G CA -0.761 44.495 45.100 0.260 0.000 1.014 170 G HN 0.614 nan 8.290 nan 0.000 0.541 171 G N -1.076 107.912 108.800 0.313 0.000 2.667 171 G HA2 0.292 4.252 3.960 0.000 0.000 0.250 171 G HA3 0.292 4.252 3.960 0.000 0.000 0.250 171 G C 0.060 175.067 174.900 0.178 0.000 1.212 171 G CA -0.382 44.873 45.100 0.259 0.000 0.874 171 G HN 0.538 nan 8.290 nan 0.000 0.561 172 N N 0.084 118.860 118.700 0.127 0.000 3.331 172 N HA 0.187 4.927 4.740 0.000 0.000 0.303 172 N C -0.123 175.455 175.510 0.113 0.000 1.326 172 N CA -0.320 52.793 53.050 0.105 0.000 1.207 172 N CB -0.240 38.261 38.487 0.023 0.000 1.477 172 N HN 0.708 nan 8.380 nan 0.000 0.541 173 E N -1.624 118.645 120.200 0.114 0.000 2.429 173 E HA 0.480 4.830 4.350 0.000 0.000 0.280 173 E C -0.452 176.240 176.600 0.154 0.000 1.068 173 E CA -1.399 55.068 56.400 0.112 0.000 0.837 173 E CB 0.081 29.811 29.700 0.052 0.000 1.357 173 E HN 0.076 nan 8.360 nan 0.000 0.455 174 G N -0.976 107.927 108.800 0.172 0.000 2.606 174 G HA2 0.403 4.363 3.960 0.000 0.000 0.252 174 G HA3 0.403 4.363 3.960 0.000 0.000 0.252 174 G C 0.940 175.976 174.900 0.226 0.000 1.206 174 G CA 0.041 45.252 45.100 0.185 0.000 0.861 174 G HN 1.450 nan 8.290 nan 0.000 0.561 175 G N -1.198 107.712 108.800 0.184 0.000 2.176 175 G HA2 -0.237 3.723 3.960 0.000 0.000 0.253 175 G HA3 -0.237 3.723 3.960 0.000 0.000 0.253 175 G C 0.554 175.634 174.900 0.299 0.000 0.979 175 G CA 0.461 45.633 45.100 0.121 0.000 0.641 175 G HN 0.898 nan 8.290 nan 0.000 0.530 176 L N 1.670 123.090 121.223 0.328 0.000 3.096 176 L HA 0.317 4.657 4.340 0.000 0.000 0.247 176 L C -0.285 176.847 176.870 0.436 0.000 1.321 176 L CA -1.069 54.005 54.840 0.389 0.000 1.044 176 L CB 0.059 42.327 42.059 0.349 0.000 1.434 176 L HN -0.025 nan 8.230 nan 0.000 0.533 177 D N 1.101 121.716 120.400 0.359 0.000 2.601 177 D HA 0.002 4.642 4.640 0.000 0.000 0.229 177 D C 1.127 177.596 176.300 0.283 0.000 1.140 177 D CA 0.762 54.854 54.000 0.153 0.000 0.862 177 D CB 1.255 41.903 40.800 -0.254 0.000 1.192 177 D HN 0.316 nan 8.370 nan 0.000 0.480 178 G N 1.378 110.267 108.800 0.150 0.000 2.658 178 G HA2 0.130 4.090 3.960 0.000 0.000 0.217 178 G HA3 0.130 4.090 3.960 0.000 0.000 0.217 178 G C 0.370 175.350 174.900 0.134 0.000 1.319 178 G CA -0.084 45.085 45.100 0.115 0.000 0.885 178 G HN 0.507 nan 8.290 nan 0.000 0.553 179 I N 1.370 121.972 120.570 0.053 0.000 2.418 179 I HA 0.332 4.502 4.170 0.000 0.000 0.287 179 I C -1.600 174.478 176.117 -0.065 0.000 1.008 179 I CA -0.661 60.618 61.300 -0.034 0.000 1.104 179 I CB 2.266 40.227 38.000 -0.066 0.000 1.264 179 I HN 0.061 nan 8.210 nan 0.000 0.438 180 D N 5.839 126.176 120.400 -0.105 0.000 2.308 180 D HA 0.526 5.166 4.640 0.000 0.000 0.242 180 D C -0.956 175.337 176.300 -0.012 0.000 1.059 180 D CA -0.126 53.869 54.000 -0.008 0.000 0.830 180 D CB 3.070 43.882 40.800 0.020 0.000 1.161 180 D HN 0.163 nan 8.370 nan 0.000 0.494 181 V N 3.879 123.868 119.914 0.125 0.000 2.808 181 V HA 0.812 4.932 4.120 0.000 0.000 0.308 181 V C -2.014 174.278 176.094 0.329 0.000 1.099 181 V CA -0.638 61.697 62.300 0.059 0.000 0.920 181 V CB 1.663 33.458 31.823 -0.048 0.000 1.014 181 V HN 0.680 nan 8.190 nan 0.000 0.425 182 W N 4.622 125.906 121.300 -0.027 0.000 3.217 182 W HA 0.981 5.641 4.660 0.000 0.000 0.323 182 W C -0.265 176.260 176.519 0.010 0.000 1.216 182 W CA -0.197 57.145 57.345 -0.004 0.000 1.194 182 W CB 1.133 30.588 29.460 -0.010 0.000 1.397 182 W HN 1.262 nan 8.180 nan 0.000 0.537 183 G N 1.080 109.997 108.800 0.195 0.000 2.334 183 G HA2 0.461 4.421 3.960 0.000 0.000 0.249 183 G HA3 0.461 4.421 3.960 0.000 0.000 0.249 183 G C -1.095 173.857 174.900 0.087 0.000 1.327 183 G CA -0.336 44.818 45.100 0.091 0.000 0.979 183 G HN 1.338 nan 8.290 nan 0.000 0.471 184 S N -0.913 114.821 115.700 0.057 0.000 2.549 184 S HA 0.629 5.099 4.470 0.000 0.000 0.280 184 S C -0.225 174.388 174.600 0.022 0.000 1.109 184 S CA 0.060 58.285 58.200 0.041 0.000 0.905 184 S CB 1.949 65.168 63.200 0.032 0.000 1.081 184 S HN 2.240 nan 8.310 nan 0.000 0.477 185 N N 0.110 118.816 118.700 0.011 0.000 2.681 185 N HA -0.159 4.581 4.740 0.000 0.000 0.259 185 N C -1.346 174.160 175.510 -0.006 0.000 1.066 185 N CA 0.559 53.603 53.050 -0.009 0.000 0.717 185 N CB -1.467 37.006 38.487 -0.024 0.000 0.885 185 N HN 0.737 nan 8.380 nan 0.000 0.547 186 I N 0.500 121.081 120.570 0.017 0.000 2.465 186 I HA 0.377 4.547 4.170 0.000 0.000 0.291 186 I C -0.439 175.745 176.117 0.113 0.000 1.014 186 I CA -0.789 60.528 61.300 0.028 0.000 1.093 186 I CB 1.194 39.214 38.000 0.032 0.000 1.267 186 I HN 0.204 nan 8.210 nan 0.000 0.431 187 W N 7.847 129.081 121.300 -0.111 0.000 2.318 187 W HA 0.632 5.292 4.660 0.000 0.000 0.315 187 W C -1.580 174.919 176.519 -0.033 0.000 1.033 187 W CA -1.089 56.206 57.345 -0.083 0.000 1.275 187 W CB 1.149 30.552 29.460 -0.094 0.000 1.250 187 W HN 0.053 nan 8.180 nan 0.000 0.421 188 V N 7.801 127.756 119.914 0.069 0.000 2.384 188 V HA 0.450 4.570 4.120 0.000 0.000 0.287 188 V C -0.521 175.481 176.094 -0.154 0.000 1.020 188 V CA -0.526 61.694 62.300 -0.135 0.000 0.850 188 V CB 0.992 32.760 31.823 -0.092 0.000 0.987 188 V HN 0.559 nan 8.190 nan 0.000 0.436 189 H N 1.290 120.132 119.070 -0.381 0.000 3.046 189 H HA 0.595 5.151 4.556 0.000 0.000 0.361 189 H C -0.978 174.145 175.328 -0.342 0.000 1.235 189 H CA -1.030 54.819 56.048 -0.332 0.000 1.146 189 H CB 1.397 30.869 29.762 -0.484 0.000 1.859 189 H HN 0.471 nan 8.280 nan 0.000 0.548 190 D N 0.598 120.769 120.400 -0.382 0.000 2.956 190 D HA -0.108 4.532 4.640 0.000 0.000 0.240 190 D C -0.974 174.624 176.300 -1.171 0.000 1.141 190 D CA 0.797 54.078 54.000 -1.197 0.000 0.820 190 D CB -1.051 39.358 40.800 -0.651 0.000 0.988 190 D HN 0.406 nan 8.370 nan 0.000 0.417 191 V N 0.640 120.143 119.914 -0.685 0.000 2.841 191 V HA 0.454 4.574 4.120 0.000 0.000 0.310 191 V C 0.116 176.371 176.094 0.267 0.000 1.090 191 V CA -0.764 61.472 62.300 -0.106 0.000 0.930 191 V CB 2.781 34.572 31.823 -0.054 0.000 1.014 191 V HN 0.229 nan 8.190 nan 0.000 0.425 192 E N 2.672 123.094 120.200 0.370 0.000 2.222 192 E HA 0.753 5.103 4.350 0.000 0.000 0.267 192 E C -2.011 174.664 176.600 0.125 0.000 0.884 192 E CA -0.444 56.140 56.400 0.307 0.000 0.764 192 E CB 2.313 32.166 29.700 0.254 0.000 1.169 192 E HN 0.454 nan 8.360 nan 0.000 0.413 193 V N 2.986 122.951 119.914 0.085 0.000 2.709 193 V HA 0.480 4.600 4.120 0.000 0.000 0.308 193 V C -0.556 175.572 176.094 0.056 0.000 1.062 193 V CA -0.660 61.667 62.300 0.045 0.000 0.901 193 V CB 2.208 34.069 31.823 0.063 0.000 1.003 193 V HN 0.764 nan 8.190 nan 0.000 0.425 194 T N 5.248 119.830 114.554 0.047 0.000 2.881 194 T HA 0.761 5.111 4.350 0.000 0.000 0.290 194 T C -0.635 174.137 174.700 0.121 0.000 1.000 194 T CA -0.596 61.585 62.100 0.135 0.000 0.978 194 T CB 1.584 70.562 68.868 0.183 0.000 0.997 194 T HN 1.028 nan 8.240 nan 0.000 0.443 195 N N 1.691 120.507 118.700 0.193 0.000 3.235 195 N HA 0.196 4.936 4.740 0.000 0.000 0.329 195 N C -1.554 174.101 175.510 0.242 0.000 1.303 195 N CA -0.705 52.465 53.050 0.200 0.000 0.820 195 N CB 0.491 39.085 38.487 0.178 0.000 1.833 195 N HN 0.303 nan 8.380 nan 0.000 0.370 196 K N -0.091 120.439 120.400 0.215 0.000 3.165 196 K HA 0.485 4.805 4.320 0.000 0.000 0.206 196 K C -1.511 175.189 176.600 0.167 0.000 1.123 196 K CA -0.194 56.218 56.287 0.208 0.000 0.978 196 K CB -0.308 32.319 32.500 0.212 0.000 0.749 196 K HN 0.564 nan 8.250 nan 0.000 0.454 197 D N -0.714 119.777 120.400 0.153 0.000 3.236 197 D HA 0.123 4.763 4.640 0.000 0.000 0.325 197 D C -0.926 175.423 176.300 0.082 0.000 1.352 197 D CA -0.328 53.745 54.000 0.122 0.000 0.979 197 D CB 1.046 41.934 40.800 0.146 0.000 1.410 197 D HN -0.035 nan 8.370 nan 0.000 0.588 198 E N 0.813 121.035 120.200 0.038 0.000 2.765 198 E HA -0.064 4.286 4.350 0.000 0.000 0.256 198 E C 0.620 177.246 176.600 0.043 0.000 0.935 198 E CA 0.205 56.607 56.400 0.004 0.000 0.954 198 E CB 0.339 30.011 29.700 -0.048 0.000 0.908 198 E HN 0.452 nan 8.360 nan 0.000 0.500 199 c N 3.457 122.088 118.600 0.052 0.000 4.332 199 c HA 0.111 4.681 4.570 0.000 0.000 0.287 199 c C 0.658 174.804 174.090 0.094 0.000 1.377 199 c CA 0.118 56.499 56.329 0.087 0.000 1.723 199 c CB 0.408 42.986 42.510 0.113 0.000 2.124 199 c HN 0.515 nan 8.230 nan 0.000 0.554 200 V N 2.132 122.132 119.914 0.143 0.000 2.380 200 V HA 0.397 4.517 4.120 0.000 0.000 0.286 200 V C -0.579 175.658 176.094 0.237 0.000 1.015 200 V CA 0.001 62.394 62.300 0.154 0.000 0.834 200 V CB 1.126 33.038 31.823 0.148 0.000 1.009 200 V HN 0.671 nan 8.190 nan 0.000 0.428 201 T N 4.180 118.817 114.554 0.137 0.000 2.841 201 T HA 0.585 4.935 4.350 0.000 0.000 0.283 201 T C -0.331 174.460 174.700 0.150 0.000 1.000 201 T CA -0.400 61.771 62.100 0.119 0.000 0.977 201 T CB 2.009 70.865 68.868 -0.021 0.000 0.979 201 T HN 0.275 nan 8.240 nan 0.000 0.446 202 V N 4.083 124.118 119.914 0.201 0.000 2.439 202 V HA 0.482 4.602 4.120 0.000 0.000 0.282 202 V C 0.175 176.327 176.094 0.097 0.000 1.039 202 V CA -0.505 61.913 62.300 0.197 0.000 0.913 202 V CB 1.520 33.504 31.823 0.269 0.000 0.983 202 V HN 0.736 nan 8.190 nan 0.000 0.460 203 K N 1.667 122.132 120.400 0.108 0.000 2.316 203 K HA 0.654 4.974 4.320 0.000 0.000 0.234 203 K C -0.497 176.058 176.600 -0.075 0.000 1.054 203 K CA -0.548 55.688 56.287 -0.084 0.000 0.879 203 K CB 1.843 34.141 32.500 -0.337 0.000 1.252 203 K HN 0.613 nan 8.250 nan 0.000 0.471 204 S N 1.444 117.016 115.700 -0.213 0.000 2.525 204 S HA 0.505 4.975 4.470 0.000 0.000 0.290 204 S C -2.467 172.015 174.600 -0.196 0.000 1.152 204 S CA -1.527 56.594 58.200 -0.132 0.000 1.072 204 S CB 0.699 63.831 63.200 -0.114 0.000 1.027 204 S HN 0.328 nan 8.310 nan 0.000 0.500 205 P HA 0.598 nan 4.420 nan 0.000 0.286 205 P C -1.619 175.761 177.300 0.133 0.000 1.261 205 P CA -0.556 62.576 63.100 0.054 0.000 0.821 205 P CB 1.349 33.087 31.700 0.063 0.000 1.013 206 A N 2.277 125.158 122.820 0.102 0.000 2.566 206 A HA 0.639 4.959 4.320 0.000 0.000 0.297 206 A C -1.203 176.429 177.584 0.080 0.000 1.059 206 A CA -0.648 51.462 52.037 0.121 0.000 0.691 206 A CB 1.469 20.559 19.000 0.151 0.000 1.282 206 A HN 0.765 nan 8.150 nan 0.000 0.401 207 N N 0.692 119.434 118.700 0.069 0.000 2.331 207 N HA 0.373 5.113 4.740 0.000 0.000 0.280 207 N C -0.898 174.633 175.510 0.036 0.000 1.155 207 N CA -0.566 52.512 53.050 0.046 0.000 0.822 207 N CB 1.245 39.752 38.487 0.034 0.000 1.619 207 N HN 0.658 nan 8.380 nan 0.000 0.476 208 N N -0.231 118.482 118.700 0.023 0.000 2.681 208 N HA -0.152 4.588 4.740 0.000 0.000 0.259 208 N C -1.318 174.194 175.510 0.004 0.000 1.066 208 N CA 0.623 53.674 53.050 0.002 0.000 0.717 208 N CB -1.168 37.313 38.487 -0.011 0.000 0.885 208 N HN 0.575 nan 8.380 nan 0.000 0.547 209 I N 0.616 121.197 120.570 0.018 0.000 2.433 209 I HA 0.419 4.589 4.170 0.000 0.000 0.292 209 I C -0.553 175.560 176.117 -0.007 0.000 1.001 209 I CA -1.022 60.290 61.300 0.020 0.000 1.119 209 I CB 1.612 39.642 38.000 0.051 0.000 1.289 209 I HN 0.062 nan 8.210 nan 0.000 0.438 210 L N 8.607 129.825 121.223 -0.009 0.000 2.319 210 L HA 0.600 4.940 4.340 0.000 0.000 0.281 210 L C -1.082 175.813 176.870 0.041 0.000 1.005 210 L CA -0.390 54.437 54.840 -0.022 0.000 0.828 210 L CB 1.580 43.562 42.059 -0.128 0.000 1.227 210 L HN 0.287 nan 8.230 nan 0.000 0.415 211 V N 5.731 125.563 119.914 -0.136 0.000 2.407 211 V HA 0.653 4.773 4.120 0.000 0.000 0.291 211 V C -0.503 175.531 176.094 -0.100 0.000 1.018 211 V CA -0.457 61.703 62.300 -0.232 0.000 0.842 211 V CB 1.425 32.758 31.823 -0.818 0.000 0.996 211 V HN 0.866 nan 8.190 nan 0.000 0.426 212 E N 2.369 122.593 120.200 0.040 0.000 2.413 212 E HA 0.620 4.970 4.350 0.000 0.000 0.277 212 E C -0.628 176.030 176.600 0.097 0.000 0.958 212 E CA -0.982 55.463 56.400 0.075 0.000 0.779 212 E CB 1.945 31.738 29.700 0.156 0.000 1.278 212 E HN 0.300 nan 8.360 nan 0.000 0.456 213 S N 0.488 116.227 115.700 0.064 0.000 3.667 213 S HA -0.108 4.362 4.470 0.000 0.000 0.405 213 S C -0.355 174.324 174.600 0.132 0.000 0.913 213 S CA 0.429 58.709 58.200 0.133 0.000 1.288 213 S CB -1.373 61.937 63.200 0.184 0.000 0.905 213 S HN 0.443 nan 8.310 nan 0.000 0.550 214 I N 2.128 122.799 120.570 0.170 0.000 2.441 214 I HA 0.391 4.561 4.170 0.000 0.000 0.295 214 I C -0.028 176.340 176.117 0.418 0.000 0.994 214 I CA -0.635 60.799 61.300 0.224 0.000 1.144 214 I CB 1.432 39.517 38.000 0.142 0.000 1.314 214 I HN 0.384 nan 8.210 nan 0.000 0.445 215 Y N 5.993 126.504 120.300 0.352 0.000 2.575 215 Y HA 0.351 4.901 4.550 0.000 0.000 0.326 215 Y C -0.511 175.580 175.900 0.318 0.000 0.979 215 Y CA -1.727 56.604 58.100 0.385 0.000 1.286 215 Y CB 1.068 39.768 38.460 0.400 0.000 1.093 215 Y HN 0.483 nan 8.280 nan 0.000 0.501 216 c N 5.607 124.499 118.600 0.488 0.000 2.158 216 c HA 0.214 4.784 4.570 0.000 0.000 0.350 216 c C 0.753 175.028 174.090 0.308 0.000 1.064 216 c CA -0.770 55.725 56.329 0.278 0.000 1.507 216 c CB -1.609 41.022 42.510 0.202 0.000 1.934 216 c HN 0.689 nan 8.230 nan 0.000 0.479 217 N N 2.849 121.627 118.700 0.130 0.000 2.767 217 N HA 0.077 4.817 4.740 0.000 0.000 0.238 217 N C -0.328 175.425 175.510 0.406 0.000 1.083 217 N CA -0.150 53.027 53.050 0.211 0.000 0.964 217 N CB -0.035 38.267 38.487 -0.307 0.000 1.252 217 N HN 0.784 nan 8.380 nan 0.000 0.512 218 W N 2.441 123.815 121.300 0.123 0.000 3.349 218 W HA -0.213 4.447 4.660 0.000 0.000 0.446 218 W C -1.153 175.383 176.519 0.028 0.000 1.804 218 W CA 0.165 57.502 57.345 -0.013 0.000 0.522 218 W CB -1.528 27.945 29.460 0.022 0.000 2.872 218 W HN 0.413 nan 8.180 nan 0.000 0.543 219 S N 1.677 117.499 115.700 0.204 0.000 2.819 219 S HA 0.812 5.282 4.470 0.000 0.000 0.299 219 S C 0.857 175.523 174.600 0.110 0.000 1.192 219 S CA 0.245 58.556 58.200 0.186 0.000 0.847 219 S CB 0.963 64.250 63.200 0.144 0.000 1.224 219 S HN 0.727 nan 8.310 nan 0.000 0.537 220 G N -0.234 108.627 108.800 0.102 0.000 2.453 220 G HA2 0.479 4.439 3.960 0.000 0.000 0.215 220 G HA3 0.479 4.439 3.960 0.000 0.000 0.215 220 G C 0.951 175.871 174.900 0.033 0.000 1.147 220 G CA 0.553 45.696 45.100 0.072 0.000 0.802 220 G HN 1.730 nan 8.290 nan 0.000 0.535 221 G N -2.097 106.725 108.800 0.037 0.000 2.555 221 G HA2 -0.004 3.956 3.960 0.000 0.000 0.686 221 G HA3 -0.004 3.956 3.960 0.000 0.000 0.686 221 G C -0.272 174.622 174.900 -0.011 0.000 1.275 221 G CA -0.634 44.481 45.100 0.025 0.000 0.871 221 G HN 0.565 nan 8.290 nan 0.000 0.603 222 C N 0.476 119.781 119.300 0.008 0.000 2.657 222 C HA 0.869 5.330 4.460 0.000 0.000 0.404 222 C C 1.234 175.916 174.990 -0.514 0.000 1.291 222 C CA 1.243 60.230 59.018 -0.052 0.000 2.218 222 C CB 0.226 28.105 27.740 0.231 0.000 2.687 222 C HN 2.090 nan 8.230 nan 0.000 0.634 223 A N 2.425 124.870 122.820 -0.625 0.000 2.536 223 A HA 0.862 5.182 4.320 0.000 0.000 0.293 223 A C -1.286 175.982 177.584 -0.528 0.000 1.119 223 A CA -0.517 50.994 52.037 -0.877 0.000 0.654 223 A CB 1.138 19.825 19.000 -0.521 0.000 1.291 223 A HN 0.834 nan 8.150 nan 0.000 0.439 224 M N 0.584 119.949 119.600 -0.391 0.000 2.213 224 M HA 0.565 5.045 4.480 0.000 0.000 0.286 224 M C -0.033 176.143 176.300 -0.207 0.000 1.008 224 M CA 1.113 56.336 55.300 -0.128 0.000 0.937 224 M CB 1.605 34.229 32.600 0.039 0.000 1.600 224 M HN 2.580 nan 8.290 nan 0.000 0.450 225 G N 1.957 110.650 108.800 -0.179 0.000 2.396 225 G HA2 -0.117 3.843 3.960 0.000 0.000 0.254 225 G HA3 -0.117 3.843 3.960 0.000 0.000 0.254 225 G C -1.180 173.575 174.900 -0.242 0.000 1.248 225 G CA -0.633 44.336 45.100 -0.217 0.000 1.033 225 G HN 0.786 nan 8.290 nan 0.000 0.502 226 S N -0.163 115.406 115.700 -0.219 0.000 2.558 226 S HA 0.400 4.870 4.470 0.000 0.000 0.288 226 S C 0.601 175.120 174.600 -0.134 0.000 1.318 226 S CA 0.157 58.261 58.200 -0.161 0.000 1.056 226 S CB 0.291 63.504 63.200 0.021 0.000 0.853 226 S HN 0.645 nan 8.310 nan 0.000 0.505 227 L N 2.417 123.569 121.223 -0.118 0.000 2.317 227 L HA 0.687 5.027 4.340 0.000 0.000 0.281 227 L C 0.961 177.787 176.870 -0.074 0.000 1.024 227 L CA -0.479 54.298 54.840 -0.104 0.000 0.810 227 L CB 1.434 43.432 42.059 -0.101 0.000 1.240 227 L HN 0.818 nan 8.230 nan 0.000 0.427 228 G N 0.949 109.705 108.800 -0.073 0.000 3.356 228 G HA2 0.681 4.641 3.960 0.000 0.000 0.178 228 G HA3 0.681 4.641 3.960 0.000 0.000 0.178 228 G C -0.811 174.059 174.900 -0.051 0.000 1.130 228 G CA -0.135 44.932 45.100 -0.054 0.000 0.800 228 G HN 0.700 nan 8.290 nan 0.000 0.669 229 A N -0.268 122.526 122.820 -0.043 0.000 2.407 229 A HA 0.486 4.806 4.320 0.000 0.000 0.248 229 A C 0.241 177.803 177.584 -0.037 0.000 1.082 229 A CA 0.552 52.568 52.037 -0.035 0.000 0.785 229 A CB -0.227 18.757 19.000 -0.027 0.000 1.020 229 A HN 0.774 nan 8.150 nan 0.000 0.489 230 D N 0.703 121.085 120.400 -0.030 0.000 2.708 230 D HA -0.119 4.521 4.640 0.000 0.000 0.236 230 D C -0.129 176.152 176.300 -0.031 0.000 1.146 230 D CA 1.667 55.652 54.000 -0.026 0.000 0.662 230 D CB -1.847 38.941 40.800 -0.020 0.000 1.059 230 D HN 0.589 nan 8.370 nan 0.000 0.428 231 T N 1.039 115.571 114.554 -0.038 0.000 2.930 231 T HA 0.225 4.575 4.350 0.000 0.000 0.306 231 T C 0.304 174.988 174.700 -0.026 0.000 1.045 231 T CA 0.110 62.184 62.100 -0.043 0.000 1.134 231 T CB 1.420 70.258 68.868 -0.050 0.000 0.961 231 T HN 0.108 nan 8.240 nan 0.000 0.545 232 D N 2.568 122.957 120.400 -0.019 0.000 2.323 232 D HA 0.381 5.021 4.640 0.000 0.000 0.242 232 D C -1.397 174.907 176.300 0.008 0.000 1.347 232 D CA -0.321 53.677 54.000 -0.004 0.000 0.988 232 D CB 0.656 41.458 40.800 0.004 0.000 1.314 232 D HN 0.233 nan 8.370 nan 0.000 0.564 233 V N 2.694 122.613 119.914 0.008 0.000 2.531 233 V HA 0.791 4.911 4.120 0.000 0.000 0.301 233 V C -0.060 176.048 176.094 0.024 0.000 1.034 233 V CA -0.476 61.839 62.300 0.025 0.000 0.865 233 V CB 1.903 33.741 31.823 0.025 0.000 0.995 233 V HN 0.569 nan 8.190 nan 0.000 0.424 234 T N 2.068 116.642 114.554 0.033 0.000 2.889 234 T HA 0.475 4.826 4.350 0.000 0.000 0.315 234 T C -1.476 173.241 174.700 0.028 0.000 1.291 234 T CA -0.294 61.820 62.100 0.024 0.000 1.028 234 T CB 1.287 70.164 68.868 0.015 0.000 1.235 234 T HN 0.788 nan 8.240 nan 0.000 0.491 235 D N 1.877 122.289 120.400 0.021 0.000 2.746 235 D HA -0.113 4.527 4.640 0.000 0.000 0.241 235 D C -0.506 175.813 176.300 0.031 0.000 1.140 235 D CA 0.650 54.660 54.000 0.016 0.000 0.707 235 D CB -0.912 39.891 40.800 0.005 0.000 1.034 235 D HN 0.402 nan 8.370 nan 0.000 0.423 236 I N 0.578 121.180 120.570 0.054 0.000 2.378 236 I HA 0.378 4.548 4.170 0.000 0.000 0.291 236 I C 0.601 176.787 176.117 0.115 0.000 0.992 236 I CA -0.809 60.552 61.300 0.102 0.000 1.154 236 I CB 1.780 39.878 38.000 0.164 0.000 1.315 236 I HN -0.212 nan 8.210 nan 0.000 0.448 237 V N 7.439 127.419 119.914 0.109 0.000 2.487 237 V HA 0.418 4.538 4.120 0.000 0.000 0.298 237 V C -1.128 175.074 176.094 0.182 0.000 1.028 237 V CA -0.688 61.686 62.300 0.125 0.000 0.860 237 V CB 2.052 33.901 31.823 0.043 0.000 0.991 237 V HN 0.449 nan 8.190 nan 0.000 0.427 238 Y N 4.763 125.125 120.300 0.104 0.000 2.350 238 Y HA 0.749 5.299 4.550 0.000 0.000 0.338 238 Y C 0.362 176.417 175.900 0.258 0.000 0.961 238 Y CA -0.746 57.472 58.100 0.197 0.000 1.100 238 Y CB 1.806 40.464 38.460 0.329 0.000 1.179 238 Y HN 0.680 nan 8.280 nan 0.000 0.454 239 R N 2.087 122.732 120.500 0.242 0.000 2.698 239 R HA 0.511 4.851 4.340 0.000 0.000 0.275 239 R C -1.280 174.951 176.300 -0.115 0.000 1.001 239 R CA -0.961 55.224 56.100 0.141 0.000 0.896 239 R CB 1.355 31.711 30.300 0.093 0.000 1.218 239 R HN 0.676 nan 8.270 nan 0.000 0.462 240 N N 0.261 118.753 118.700 -0.346 0.000 2.699 240 N HA -0.115 4.625 4.740 0.000 0.000 0.257 240 N C -1.302 173.816 175.510 -0.654 0.000 1.077 240 N CA 0.804 53.247 53.050 -1.011 0.000 0.702 240 N CB -0.905 37.076 38.487 -0.843 0.000 0.886 240 N HN 0.445 nan 8.380 nan 0.000 0.549 241 V N 1.838 121.422 119.914 -0.549 0.000 2.409 241 V HA 0.358 4.478 4.120 0.000 0.000 0.291 241 V C -0.133 175.948 176.094 -0.023 0.000 1.020 241 V CA -0.799 61.271 62.300 -0.383 0.000 0.848 241 V CB 1.627 32.798 31.823 -1.086 0.000 0.990 241 V HN 0.338 nan 8.190 nan 0.000 0.430 242 Y N 3.581 123.974 120.300 0.154 0.000 2.331 242 Y HA 0.631 5.181 4.550 0.000 0.000 0.338 242 Y C 0.162 176.170 175.900 0.180 0.000 0.976 242 Y CA -0.183 57.982 58.100 0.109 0.000 1.137 242 Y CB 1.652 40.097 38.460 -0.025 0.000 1.172 242 Y HN 0.637 nan 8.280 nan 0.000 0.478 243 T N 7.265 121.590 114.554 -0.382 0.000 2.809 243 T HA 0.175 4.525 4.350 0.000 0.000 0.284 243 T C -1.516 173.113 174.700 -0.118 0.000 0.992 243 T CA -0.533 61.502 62.100 -0.108 0.000 0.957 243 T CB 0.485 69.311 68.868 -0.070 0.000 0.942 243 T HN 0.729 nan 8.240 nan 0.000 0.439 244 W N 3.118 124.397 121.300 -0.035 0.000 2.587 244 W HA 0.436 5.096 4.660 0.000 0.000 0.324 244 W C 0.209 176.681 176.519 -0.079 0.000 1.040 244 W CA -0.806 56.550 57.345 0.019 0.000 1.222 244 W CB 1.328 30.982 29.460 0.324 0.000 1.381 244 W HN 0.749 nan 8.180 nan 0.000 0.483 245 S N 3.697 118.676 115.700 -1.201 0.000 3.550 245 S HA -0.191 4.279 4.470 0.000 0.000 0.372 245 S C -0.535 173.455 174.600 -1.017 0.000 0.966 245 S CA 1.320 58.596 58.200 -1.539 0.000 1.229 245 S CB -1.145 60.495 63.200 -2.600 0.000 0.917 245 S HN 0.501 nan 8.310 nan 0.000 0.496 246 S N 0.875 116.259 115.700 -0.527 0.000 2.751 246 S HA 0.521 4.991 4.470 0.000 0.000 0.310 246 S C 1.051 175.553 174.600 -0.164 0.000 1.128 246 S CA -0.938 57.096 58.200 -0.278 0.000 0.931 246 S CB 1.060 64.191 63.200 -0.116 0.000 1.177 246 S HN 0.473 nan 8.310 nan 0.000 0.530 247 N N 1.521 120.194 118.700 -0.046 0.000 2.244 247 N HA -0.025 4.715 4.740 0.000 0.000 0.183 247 N C 0.439 176.022 175.510 0.121 0.000 1.016 247 N CA 0.894 53.973 53.050 0.049 0.000 0.866 247 N CB -0.099 38.450 38.487 0.103 0.000 0.980 247 N HN 0.685 nan 8.380 nan 0.000 0.430 248 Q N -1.683 118.160 119.800 0.071 0.000 2.756 248 Q HA 0.204 4.544 4.340 0.000 0.000 0.295 248 Q C -0.236 175.811 176.000 0.077 0.000 0.903 248 Q CA -0.448 55.422 55.803 0.112 0.000 0.768 248 Q CB 0.476 29.273 28.738 0.098 0.000 1.472 248 Q HN -0.065 nan 8.270 nan 0.000 0.416 249 M N -0.264 119.417 119.600 0.135 0.000 2.325 249 M HA 0.247 4.727 4.480 0.000 0.000 0.265 249 M C -0.418 176.066 176.300 0.307 0.000 1.094 249 M CA 1.078 56.462 55.300 0.141 0.000 1.161 249 M CB 0.475 33.077 32.600 0.002 0.000 1.358 249 M HN 0.565 nan 8.290 nan 0.000 0.446 250 Y N -0.108 120.302 120.300 0.183 0.000 2.436 250 Y HA 0.507 5.057 4.550 0.000 0.000 0.327 250 Y C -1.484 174.419 175.900 0.005 0.000 1.138 250 Y CA -1.205 56.961 58.100 0.110 0.000 1.042 250 Y CB 1.520 40.065 38.460 0.142 0.000 1.302 250 Y HN -0.068 nan 8.280 nan 0.000 0.439 251 M N 7.236 126.549 119.600 -0.477 0.000 2.393 251 M HA 0.648 5.128 4.480 0.000 0.000 0.299 251 M C -2.130 173.921 176.300 -0.416 0.000 1.103 251 M CA -0.546 54.541 55.300 -0.355 0.000 0.910 251 M CB 1.433 33.791 32.600 -0.403 0.000 1.659 251 M HN 0.651 nan 8.290 nan 0.000 0.445 252 I N 5.503 125.927 120.570 -0.244 0.000 2.355 252 I HA 0.366 4.536 4.170 0.000 0.000 0.288 252 I C -0.750 175.184 176.117 -0.305 0.000 0.999 252 I CA -0.718 60.457 61.300 -0.208 0.000 1.163 252 I CB 1.528 39.485 38.000 -0.071 0.000 1.316 252 I HN 0.633 nan 8.210 nan 0.000 0.454 253 K N 4.890 125.045 120.400 -0.408 0.000 2.270 253 K HA 0.829 5.149 4.320 0.000 0.000 0.255 253 K C -0.702 175.749 176.600 -0.249 0.000 0.936 253 K CA -0.592 55.407 56.287 -0.480 0.000 0.809 253 K CB 2.162 33.979 32.500 -1.137 0.000 1.131 253 K HN 0.601 nan 8.250 nan 0.000 0.427 254 S N 1.223 116.859 115.700 -0.107 0.000 2.611 254 S HA 0.450 4.920 4.470 0.000 0.000 0.268 254 S C -1.446 173.151 174.600 -0.005 0.000 1.156 254 S CA -0.992 57.177 58.200 -0.052 0.000 0.817 254 S CB 1.490 64.627 63.200 -0.105 0.000 1.122 254 S HN 0.707 nan 8.310 nan 0.000 0.466 255 N N -0.066 118.621 118.700 -0.021 0.000 2.976 255 N HA 0.504 5.244 4.740 0.000 0.000 0.220 255 N C 0.087 175.565 175.510 -0.055 0.000 1.428 255 N CA 1.093 54.121 53.050 -0.036 0.000 0.748 255 N CB 0.811 39.336 38.487 0.064 0.000 1.484 255 N HN 1.655 nan 8.380 nan 0.000 0.578 256 G N 1.010 109.739 108.800 -0.119 0.000 2.484 256 G HA2 0.356 4.316 3.960 0.000 0.000 0.225 256 G HA3 0.356 4.316 3.960 0.000 0.000 0.225 256 G C 0.412 175.271 174.900 -0.068 0.000 1.250 256 G CA 0.258 45.312 45.100 -0.077 0.000 0.926 256 G HN 1.575 nan 8.290 nan 0.000 0.581 257 G N -1.881 106.893 108.800 -0.044 0.000 2.632 257 G HA2 0.433 4.393 3.960 0.000 0.000 0.224 257 G HA3 0.433 4.393 3.960 0.000 0.000 0.224 257 G C 0.438 175.313 174.900 -0.041 0.000 1.341 257 G CA 1.347 46.422 45.100 -0.042 0.000 0.880 257 G HN 3.103 nan 8.290 nan 0.000 0.566 258 S N -2.057 113.619 115.700 -0.040 0.000 2.661 258 S HA 1.037 5.507 4.470 0.000 0.000 0.268 258 S C 0.655 175.234 174.600 -0.035 0.000 1.162 258 S CA 0.637 58.816 58.200 -0.034 0.000 0.817 258 S CB 1.261 64.446 63.200 -0.025 0.000 1.141 258 S HN 3.313 nan 8.310 nan 0.000 0.477 259 G N -0.084 108.699 108.800 -0.028 0.000 2.526 259 G HA2 0.390 4.350 3.960 0.000 0.000 0.250 259 G HA3 0.390 4.350 3.960 0.000 0.000 0.250 259 G C -0.381 174.504 174.900 -0.026 0.000 1.289 259 G CA 0.266 45.351 45.100 -0.025 0.000 0.947 259 G HN 2.382 nan 8.290 nan 0.000 0.517 260 T N -3.485 111.056 114.554 -0.023 0.000 2.900 260 T HA 0.732 5.082 4.350 0.000 0.000 0.303 260 T C -1.023 173.666 174.700 -0.020 0.000 1.142 260 T CA -0.280 61.807 62.100 -0.021 0.000 1.007 260 T CB 2.237 71.097 68.868 -0.014 0.000 1.156 260 T HN 1.629 nan 8.240 nan 0.000 0.490 261 V N 2.651 122.552 119.914 -0.022 0.000 2.483 261 V HA 0.810 4.930 4.120 0.000 0.000 0.297 261 V C -0.242 175.844 176.094 -0.014 0.000 1.027 261 V CA -0.465 61.826 62.300 -0.016 0.000 0.855 261 V CB 1.367 33.176 31.823 -0.023 0.000 0.995 261 V HN 1.336 nan 8.190 nan 0.000 0.424 262 S N 3.269 118.966 115.700 -0.006 0.000 2.579 262 S HA 0.660 5.130 4.470 0.000 0.000 0.272 262 S C -0.602 173.995 174.600 -0.004 0.000 1.141 262 S CA -0.838 57.357 58.200 -0.009 0.000 0.843 262 S CB 1.917 65.112 63.200 -0.007 0.000 1.122 262 S HN 0.741 nan 8.310 nan 0.000 0.468 263 N N -0.546 118.149 118.700 -0.009 0.000 2.699 263 N HA -0.099 4.641 4.740 0.000 0.000 0.257 263 N C -1.130 174.378 175.510 -0.003 0.000 1.077 263 N CA 0.658 53.704 53.050 -0.008 0.000 0.702 263 N CB -1.602 36.883 38.487 -0.003 0.000 0.886 263 N HN 0.711 nan 8.380 nan 0.000 0.549 264 V N 1.246 121.151 119.914 -0.015 0.000 2.495 264 V HA 0.544 4.664 4.120 0.000 0.000 0.298 264 V C 0.449 176.521 176.094 -0.037 0.000 1.031 264 V CA -0.752 61.538 62.300 -0.016 0.000 0.871 264 V CB 2.707 34.508 31.823 -0.036 0.000 0.988 264 V HN 0.349 nan 8.190 nan 0.000 0.432 265 L N 6.286 127.503 121.223 -0.010 0.000 2.356 265 L HA 0.639 4.979 4.340 0.000 0.000 0.277 265 L C -1.383 175.494 176.870 0.013 0.000 0.996 265 L CA -0.612 54.223 54.840 -0.008 0.000 0.822 265 L CB 1.693 43.766 42.059 0.023 0.000 1.256 265 L HN 0.592 nan 8.230 nan 0.000 0.413 266 L N 5.485 126.682 121.223 -0.043 0.000 2.366 266 L HA 0.444 4.784 4.340 0.000 0.000 0.266 266 L C -0.472 176.493 176.870 0.159 0.000 1.010 266 L CA -0.424 54.395 54.840 -0.035 0.000 0.879 266 L CB 1.514 43.334 42.059 -0.397 0.000 1.228 266 L HN 0.601 nan 8.230 nan 0.000 0.439 267 E N 2.249 122.657 120.200 0.347 0.000 2.312 267 E HA 0.498 4.849 4.350 0.000 0.000 0.267 267 E C -0.810 176.066 176.600 0.461 0.000 0.894 267 E CA -1.013 55.614 56.400 0.378 0.000 0.773 267 E CB 1.602 31.428 29.700 0.209 0.000 1.241 267 E HN 0.355 nan 8.360 nan 0.000 0.432 268 N N 0.450 119.398 118.700 0.414 0.000 2.663 268 N HA -0.148 4.592 4.740 0.000 0.000 0.263 268 N C -1.818 173.871 175.510 0.299 0.000 1.109 268 N CA 0.697 53.923 53.050 0.293 0.000 0.701 268 N CB -1.300 37.235 38.487 0.080 0.000 0.879 268 N HN 0.409 nan 8.380 nan 0.000 0.550 269 F N 0.611 120.451 119.950 -0.185 0.000 2.492 269 F HA 0.672 5.199 4.527 0.000 0.000 0.327 269 F C 0.869 176.530 175.800 -0.232 0.000 1.079 269 F CA -0.786 56.960 58.000 -0.423 0.000 0.967 269 F CB 1.300 39.418 39.000 -1.471 0.000 1.169 269 F HN 0.013 nan 8.300 nan 0.000 0.472 270 I N 1.543 122.102 120.570 -0.018 0.000 2.533 270 I HA 0.677 4.847 4.170 0.000 0.000 0.290 270 I C -0.171 175.726 176.117 -0.366 0.000 1.056 270 I CA -0.551 60.672 61.300 -0.127 0.000 1.057 270 I CB 2.191 40.158 38.000 -0.055 0.000 1.240 270 I HN 0.652 nan 8.210 nan 0.000 0.423 271 G N 3.999 112.565 108.800 -0.391 0.000 2.612 271 G HA2 0.725 4.685 3.960 0.000 0.000 0.298 271 G HA3 0.725 4.685 3.960 0.000 0.000 0.298 271 G C -1.636 173.000 174.900 -0.440 0.000 1.336 271 G CA -0.265 44.609 45.100 -0.376 0.000 0.953 271 G HN 0.550 nan 8.290 nan 0.000 0.482 272 H N -0.678 118.406 119.070 0.023 0.000 3.029 272 H HA 0.429 4.985 4.556 0.000 0.000 0.358 272 H C 0.723 176.133 175.328 0.137 0.000 1.129 272 H CA 0.101 56.265 56.048 0.192 0.000 1.230 272 H CB 1.848 31.839 29.762 0.382 0.000 1.827 272 H HN 1.447 nan 8.280 nan 0.000 0.530 273 G N 2.774 111.667 108.800 0.155 0.000 2.168 273 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 273 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 273 G C 0.091 174.794 174.900 -0.329 0.000 0.997 273 G CA 0.193 45.189 45.100 -0.174 0.000 0.708 273 G HN 0.572 nan 8.290 nan 0.000 0.520 274 N N -0.284 118.297 118.700 -0.199 0.000 2.463 274 N HA 0.583 5.323 4.740 0.000 0.000 0.270 274 N C 1.410 176.818 175.510 -0.169 0.000 1.205 274 N CA 0.242 53.174 53.050 -0.197 0.000 0.974 274 N CB 1.162 39.588 38.487 -0.101 0.000 1.197 274 N HN 0.284 nan 8.380 nan 0.000 0.504 275 A N 0.582 123.308 122.820 -0.156 0.000 1.843 275 A HA 0.032 4.352 4.320 0.000 0.000 0.213 275 A C 0.066 177.465 177.584 -0.309 0.000 1.202 275 A CA 1.208 53.108 52.037 -0.228 0.000 0.607 275 A CB -0.339 18.551 19.000 -0.184 0.000 0.847 275 A HN 0.634 nan 8.150 nan 0.000 0.445 276 Y N -1.868 118.419 120.300 -0.023 0.000 2.602 276 Y HA 0.554 5.104 4.550 0.000 0.000 0.330 276 Y C 1.292 177.212 175.900 0.033 0.000 1.114 276 Y CA -0.252 57.854 58.100 0.010 0.000 1.182 276 Y CB 2.011 40.484 38.460 0.022 0.000 1.305 276 Y HN 0.158 nan 8.280 nan 0.000 0.502 277 S N 0.081 115.943 115.700 0.270 0.000 3.169 277 S HA 0.204 4.674 4.470 0.000 0.000 0.174 277 S C -0.916 173.917 174.600 0.389 0.000 0.696 277 S CA -0.317 58.049 58.200 0.277 0.000 0.819 277 S CB -0.028 63.321 63.200 0.248 0.000 0.867 277 S HN 0.371 nan 8.310 nan 0.000 0.680 278 L N 3.357 124.761 121.223 0.301 0.000 2.260 278 L HA 0.583 4.923 4.340 0.000 0.000 0.289 278 L C -1.488 175.402 176.870 0.034 0.000 1.057 278 L CA 0.119 55.032 54.840 0.121 0.000 0.811 278 L CB 0.657 42.524 42.059 -0.319 0.000 1.184 278 L HN 0.212 nan 8.230 nan 0.000 0.429 279 D N 5.416 125.820 120.400 0.007 0.000 2.378 279 D HA 0.289 4.929 4.640 0.000 0.000 0.265 279 D C -0.846 175.372 176.300 -0.138 0.000 1.229 279 D CA -0.146 53.792 54.000 -0.104 0.000 0.914 279 D CB 0.365 41.007 40.800 -0.263 0.000 1.140 279 D HN 0.479 nan 8.370 nan 0.000 0.516 280 I N 2.371 122.875 120.570 -0.109 0.000 2.322 280 I HA 0.226 4.396 4.170 0.000 0.000 0.292 280 I C -0.122 175.936 176.117 -0.099 0.000 1.060 280 I CA -0.298 60.937 61.300 -0.108 0.000 1.309 280 I CB 0.913 38.855 38.000 -0.097 0.000 1.415 280 I HN 0.222 nan 8.210 nan 0.000 0.492 281 D N 5.192 125.519 120.400 -0.121 0.000 2.469 281 D HA 0.288 4.928 4.640 0.000 0.000 0.251 281 D C 0.786 177.054 176.300 -0.053 0.000 1.173 281 D CA -0.405 53.564 54.000 -0.051 0.000 0.882 281 D CB 1.879 42.663 40.800 -0.026 0.000 1.129 281 D HN 0.622 nan 8.370 nan 0.000 0.549 282 G N 2.069 110.820 108.800 -0.082 0.000 2.985 282 G HA2 -0.074 3.886 3.960 0.000 0.000 0.209 282 G HA3 -0.074 3.886 3.960 0.000 0.000 0.209 282 G C 0.188 174.793 174.900 -0.492 0.000 1.165 282 G CA 0.182 45.115 45.100 -0.279 0.000 0.776 282 G HN 0.463 nan 8.290 nan 0.000 0.541 283 Y N -1.518 118.813 120.300 0.052 0.000 2.629 283 Y HA 0.286 4.836 4.550 0.000 0.000 0.282 283 Y C -0.219 175.750 175.900 0.115 0.000 0.994 283 Y CA -2.196 55.940 58.100 0.059 0.000 1.126 283 Y CB -0.030 38.444 38.460 0.023 0.000 1.187 283 Y HN 0.145 nan 8.280 nan 0.000 0.600 284 W N 2.912 124.216 121.300 0.006 0.000 2.712 284 W HA 0.074 4.734 4.660 0.000 0.000 0.345 284 W C 1.538 178.059 176.519 0.004 0.000 1.424 284 W CA 0.449 57.783 57.345 -0.018 0.000 1.375 284 W CB 0.735 30.157 29.460 -0.063 0.000 1.483 284 W HN 0.369 nan 8.180 nan 0.000 0.561 285 S N 1.750 117.322 115.700 -0.214 0.000 2.442 285 S HA -0.180 4.290 4.470 0.000 0.000 0.236 285 S C 1.707 176.020 174.600 -0.479 0.000 1.007 285 S CA 1.366 59.407 58.200 -0.265 0.000 0.965 285 S CB -0.279 62.825 63.200 -0.159 0.000 0.773 285 S HN 0.434 nan 8.310 nan 0.000 0.504 286 S N 1.733 116.819 115.700 -1.023 0.000 2.607 286 S HA 0.289 4.759 4.470 0.000 0.000 0.224 286 S C 0.555 174.689 174.600 -0.775 0.000 0.969 286 S CA 0.299 57.889 58.200 -1.017 0.000 0.927 286 S CB -0.543 61.836 63.200 -1.369 0.000 0.772 286 S HN 0.840 nan 8.310 nan 0.000 0.533 287 M N -0.534 118.743 119.600 -0.539 0.000 2.464 287 M HA 0.501 4.981 4.480 0.000 0.000 0.308 287 M C -0.321 175.931 176.300 -0.080 0.000 1.127 287 M CA -0.628 54.573 55.300 -0.164 0.000 0.913 287 M CB 1.634 34.307 32.600 0.122 0.000 1.689 287 M HN -0.156 nan 8.290 nan 0.000 0.445 288 T N 2.025 116.553 114.554 -0.044 0.000 2.916 288 T HA 0.532 4.882 4.350 0.000 0.000 0.303 288 T C 0.414 175.113 174.700 -0.001 0.000 1.025 288 T CA -0.017 62.067 62.100 -0.026 0.000 1.142 288 T CB 0.243 69.099 68.868 -0.021 0.000 0.947 288 T HN 0.882 nan 8.240 nan 0.000 0.544 289 A N 4.383 127.206 122.820 0.005 0.000 2.531 289 A HA 0.468 4.788 4.320 0.000 0.000 0.236 289 A C 0.148 177.736 177.584 0.005 0.000 1.062 289 A CA -0.363 51.682 52.037 0.014 0.000 0.760 289 A CB 0.089 19.104 19.000 0.025 0.000 0.995 289 A HN 0.797 nan 8.150 nan 0.000 0.501 290 V N 1.956 121.869 119.914 -0.000 0.000 2.547 290 V HA 0.547 4.668 4.120 0.000 0.000 0.299 290 V C 0.882 176.970 176.094 -0.009 0.000 1.040 290 V CA -0.277 62.019 62.300 -0.007 0.000 0.913 290 V CB 1.425 33.240 31.823 -0.015 0.000 0.992 290 V HN 1.223 nan 8.190 nan 0.000 0.449 291 A N 3.275 126.091 122.820 -0.007 0.000 2.511 291 A HA 0.685 5.005 4.320 0.000 0.000 0.242 291 A C 0.744 178.322 177.584 -0.010 0.000 1.069 291 A CA 0.868 52.902 52.037 -0.005 0.000 0.763 291 A CB -0.307 18.691 19.000 -0.004 0.000 1.001 291 A HN 1.970 nan 8.150 nan 0.000 0.498 292 G N 1.093 109.888 108.800 -0.009 0.000 2.361 292 G HA2 0.205 4.165 3.960 0.000 0.000 0.331 292 G HA3 0.205 4.165 3.960 0.000 0.000 0.331 292 G C -0.371 174.521 174.900 -0.014 0.000 1.324 292 G CA -0.019 45.073 45.100 -0.013 0.000 0.984 292 G HN 0.457 nan 8.290 nan 0.000 0.586 293 D N 0.206 120.596 120.400 -0.016 0.000 2.349 293 D HA 0.410 5.050 4.640 0.000 0.000 0.215 293 D C 1.342 177.619 176.300 -0.038 0.000 1.016 293 D CA 1.945 55.937 54.000 -0.015 0.000 0.870 293 D CB 0.456 41.252 40.800 -0.007 0.000 0.917 293 D HN 1.731 nan 8.370 nan 0.000 0.524 294 G N -0.107 108.660 108.800 -0.055 0.000 2.592 294 G HA2 -0.121 3.839 3.960 0.000 0.000 0.685 294 G HA3 -0.121 3.839 3.960 0.000 0.000 0.685 294 G C -0.548 174.309 174.900 -0.073 0.000 1.278 294 G CA -0.841 44.204 45.100 -0.091 0.000 0.822 294 G HN 0.014 nan 8.290 nan 0.000 0.652 295 V N 1.318 121.182 119.914 -0.083 0.000 2.655 295 V HA 0.385 4.505 4.120 0.000 0.000 0.300 295 V C 0.916 176.972 176.094 -0.062 0.000 1.044 295 V CA 0.546 62.806 62.300 -0.067 0.000 1.095 295 V CB 1.524 33.303 31.823 -0.073 0.000 0.952 295 V HN 0.988 nan 8.190 nan 0.000 0.485 296 Q N 5.029 124.802 119.800 -0.045 0.000 2.337 296 Q HA 0.414 4.754 4.340 0.000 0.000 0.255 296 Q C -1.034 174.943 176.000 -0.037 0.000 0.997 296 Q CA 0.112 55.893 55.803 -0.037 0.000 0.925 296 Q CB 0.702 29.425 28.738 -0.023 0.000 1.212 296 Q HN 0.686 nan 8.270 nan 0.000 0.436 297 L N 4.157 125.355 121.223 -0.043 0.000 2.275 297 L HA 0.554 4.894 4.340 0.000 0.000 0.288 297 L C -0.227 176.621 176.870 -0.036 0.000 1.046 297 L CA -0.762 54.052 54.840 -0.043 0.000 0.805 297 L CB 1.157 43.184 42.059 -0.054 0.000 1.193 297 L HN 0.686 nan 8.230 nan 0.000 0.426 298 N N 2.165 120.847 118.700 -0.031 0.000 2.264 298 N HA 0.259 4.999 4.740 0.000 0.000 0.288 298 N C -0.518 174.976 175.510 -0.026 0.000 1.094 298 N CA -0.497 52.537 53.050 -0.026 0.000 0.817 298 N CB 1.177 39.654 38.487 -0.016 0.000 1.604 298 N HN 0.503 nan 8.380 nan 0.000 0.473 299 N N 2.012 120.697 118.700 -0.025 0.000 2.641 299 N HA -0.177 4.563 4.740 0.000 0.000 0.267 299 N C -1.704 173.784 175.510 -0.037 0.000 1.087 299 N CA 0.722 53.757 53.050 -0.026 0.000 0.731 299 N CB -1.133 37.344 38.487 -0.016 0.000 0.886 299 N HN 0.556 nan 8.380 nan 0.000 0.547 300 I N 1.190 121.729 120.570 -0.053 0.000 2.389 300 I HA 0.242 4.412 4.170 0.000 0.000 0.288 300 I C 0.114 176.174 176.117 -0.096 0.000 0.999 300 I CA -0.657 60.596 61.300 -0.077 0.000 1.129 300 I CB 1.943 39.888 38.000 -0.092 0.000 1.288 300 I HN 0.115 nan 8.210 nan 0.000 0.444 301 T N 5.830 120.325 114.554 -0.099 0.000 2.770 301 T HA 0.427 4.777 4.350 0.000 0.000 0.283 301 T C -0.209 174.394 174.700 -0.161 0.000 0.988 301 T CA -0.434 61.602 62.100 -0.106 0.000 0.957 301 T CB 1.535 70.367 68.868 -0.060 0.000 0.930 301 T HN 0.168 nan 8.240 nan 0.000 0.443 302 V N 4.804 124.574 119.914 -0.240 0.000 2.334 302 V HA 0.559 4.679 4.120 0.000 0.000 0.281 302 V C 0.101 176.004 176.094 -0.319 0.000 1.016 302 V CA -0.697 61.354 62.300 -0.415 0.000 0.832 302 V CB 1.208 32.607 31.823 -0.706 0.000 0.999 302 V HN 0.705 nan 8.190 nan 0.000 0.439 303 K N 4.308 124.620 120.400 -0.147 0.000 2.464 303 K HA 0.435 4.755 4.320 0.000 0.000 0.253 303 K C -0.230 176.496 176.600 0.211 0.000 0.933 303 K CA -0.798 55.491 56.287 0.003 0.000 0.801 303 K CB 1.334 33.856 32.500 0.037 0.000 1.271 303 K HN 0.572 nan 8.250 nan 0.000 0.430 304 N N 2.755 121.580 118.700 0.209 0.000 2.610 304 N HA -0.182 4.558 4.740 0.000 0.000 0.271 304 N C -2.114 173.703 175.510 0.511 0.000 1.146 304 N CA 0.661 53.890 53.050 0.298 0.000 0.711 304 N CB -0.651 37.979 38.487 0.237 0.000 0.883 304 N HN 0.437 nan 8.380 nan 0.000 0.548 305 W N 2.116 123.462 121.300 0.078 0.000 2.632 305 W HA 0.616 5.276 4.660 0.000 0.000 0.328 305 W C 0.431 177.010 176.519 0.100 0.000 1.044 305 W CA -0.536 56.868 57.345 0.098 0.000 1.225 305 W CB 1.247 30.714 29.460 0.011 0.000 1.396 305 W HN 0.126 nan 8.180 nan 0.000 0.499 306 K N 1.501 122.062 120.400 0.269 0.000 2.509 306 K HA 0.840 5.160 4.320 0.000 0.000 0.266 306 K C -0.005 176.655 176.600 0.101 0.000 0.987 306 K CA -0.904 55.504 56.287 0.201 0.000 0.868 306 K CB 2.772 35.368 32.500 0.160 0.000 1.421 306 K HN 0.649 nan 8.250 nan 0.000 0.444 307 G N 0.028 108.917 108.800 0.148 0.000 2.293 307 G HA2 0.057 4.017 3.960 0.000 0.000 0.282 307 G HA3 0.057 4.017 3.960 0.000 0.000 0.282 307 G C -1.220 173.824 174.900 0.240 0.000 1.299 307 G CA -0.382 44.722 45.100 0.008 0.000 1.018 307 G HN 0.776 nan 8.290 nan 0.000 0.478 308 T N -2.277 112.376 114.554 0.166 0.000 2.896 308 T HA 0.795 5.145 4.350 0.000 0.000 0.297 308 T C -0.768 173.999 174.700 0.111 0.000 1.108 308 T CA -0.233 62.007 62.100 0.233 0.000 1.004 308 T CB 2.877 71.967 68.868 0.370 0.000 1.159 308 T HN 0.884 nan 8.240 nan 0.000 0.499 309 E N -0.307 119.911 120.200 0.030 0.000 2.312 309 E HA 0.618 4.968 4.350 0.000 0.000 0.267 309 E C 1.105 177.656 176.600 -0.081 0.000 0.894 309 E CA -0.863 55.518 56.400 -0.031 0.000 0.773 309 E CB 2.072 31.745 29.700 -0.045 0.000 1.241 309 E HN 0.783 nan 8.360 nan 0.000 0.432 310 A N 3.561 126.316 122.820 -0.108 0.000 1.873 310 A HA -0.162 4.158 4.320 0.000 0.000 0.218 310 A C 1.000 178.497 177.584 -0.145 0.000 1.193 310 A CA 1.690 53.654 52.037 -0.122 0.000 0.629 310 A CB -0.193 18.718 19.000 -0.149 0.000 0.826 310 A HN 0.542 nan 8.150 nan 0.000 0.447 311 N N -1.675 116.924 118.700 -0.168 0.000 2.621 311 N HA 0.280 5.020 4.740 0.000 0.000 0.271 311 N C 0.410 175.808 175.510 -0.185 0.000 1.181 311 N CA 0.433 53.375 53.050 -0.180 0.000 0.805 311 N CB 0.938 39.334 38.487 -0.151 0.000 1.351 311 N HN 0.099 nan 8.380 nan 0.000 0.539 312 G N 1.176 109.846 108.800 -0.216 0.000 2.679 312 G HA2 -0.003 3.957 3.960 0.000 0.000 0.212 312 G HA3 -0.003 3.957 3.960 0.000 0.000 0.212 312 G C 1.097 175.919 174.900 -0.131 0.000 1.137 312 G CA 0.824 45.822 45.100 -0.170 0.000 0.787 312 G HN 0.588 nan 8.290 nan 0.000 0.534 313 A N 0.563 123.297 122.820 -0.144 0.000 1.984 313 A HA 0.126 4.446 4.320 0.000 0.000 0.214 313 A C 2.538 180.078 177.584 -0.073 0.000 1.173 313 A CA 2.005 53.983 52.037 -0.099 0.000 0.673 313 A CB -0.405 18.534 19.000 -0.102 0.000 0.830 313 A HN 0.385 nan 8.150 nan 0.000 0.453 314 T N -3.014 111.484 114.554 -0.093 0.000 3.035 314 T HA 0.216 4.566 4.350 0.000 0.000 0.259 314 T C 0.852 175.496 174.700 -0.094 0.000 1.078 314 T CA 0.182 62.232 62.100 -0.082 0.000 1.132 314 T CB -0.015 68.796 68.868 -0.095 0.000 0.900 314 T HN 0.284 nan 8.240 nan 0.000 0.480 315 R N 1.910 122.328 120.500 -0.136 0.000 2.472 315 R HA 0.371 4.711 4.340 0.000 0.000 0.294 315 R C -3.190 173.087 176.300 -0.038 0.000 1.243 315 R CA -2.112 53.885 56.100 -0.172 0.000 1.023 315 R CB 1.636 31.612 30.300 -0.540 0.000 1.157 315 R HN 0.157 nan 8.270 nan 0.000 0.530 316 P HA -0.032 nan 4.420 nan 0.000 0.258 316 P C -2.018 175.365 177.300 0.138 0.000 1.172 316 P CA -0.707 62.465 63.100 0.121 0.000 0.762 316 P CB 0.598 32.385 31.700 0.145 0.000 0.764 317 P HA -0.056 nan 4.420 nan 0.000 0.220 317 P C 0.184 177.493 177.300 0.015 0.000 1.148 317 P CA 1.352 64.511 63.100 0.099 0.000 0.803 317 P CB 0.201 31.973 31.700 0.120 0.000 0.782 318 I N -0.245 120.293 120.570 -0.054 0.000 2.390 318 I HA 0.275 4.445 4.170 0.000 0.000 0.283 318 I C 0.313 176.393 176.117 -0.062 0.000 1.016 318 I CA -0.622 60.542 61.300 -0.226 0.000 1.151 318 I CB 1.282 38.905 38.000 -0.628 0.000 1.293 318 I HN -0.266 nan 8.210 nan 0.000 0.458 319 R N 5.948 126.425 120.500 -0.038 0.000 2.435 319 R HA 0.603 4.943 4.340 0.000 0.000 0.308 319 R C -1.663 174.612 176.300 -0.042 0.000 0.975 319 R CA -0.423 55.682 56.100 0.009 0.000 0.867 319 R CB 1.637 31.979 30.300 0.069 0.000 1.171 319 R HN 0.372 nan 8.270 nan 0.000 0.470 320 V N 5.624 125.516 119.914 -0.037 0.000 2.276 320 V HA 0.251 4.371 4.120 0.000 0.000 0.268 320 V C -0.495 175.575 176.094 -0.041 0.000 1.032 320 V CA -0.705 61.560 62.300 -0.058 0.000 0.810 320 V CB 1.517 33.295 31.823 -0.075 0.000 1.060 320 V HN 0.441 nan 8.190 nan 0.000 0.446 321 V N 3.718 123.620 119.914 -0.020 0.000 2.294 321 V HA 0.353 4.473 4.120 0.000 0.000 0.272 321 V C 0.252 176.360 176.094 0.023 0.000 1.027 321 V CA -0.233 62.082 62.300 0.026 0.000 0.823 321 V CB 0.924 32.805 31.823 0.096 0.000 1.030 321 V HN 0.877 nan 8.190 nan 0.000 0.457 322 c N 2.540 121.138 118.600 -0.004 0.000 2.407 322 c HA 0.592 5.162 4.570 0.000 0.000 0.366 322 c C 1.118 175.211 174.090 0.005 0.000 1.213 322 c CA -0.617 55.688 56.329 -0.039 0.000 2.011 322 c CB 1.689 44.166 42.510 -0.055 0.000 2.306 322 c HN 0.771 nan 8.230 nan 0.000 0.527 323 S N 0.813 116.449 115.700 -0.107 0.000 2.533 323 S HA 0.006 4.476 4.470 0.000 0.000 0.282 323 S C 0.919 175.558 174.600 0.065 0.000 1.304 323 S CA -0.010 58.132 58.200 -0.096 0.000 1.063 323 S CB 0.126 63.228 63.200 -0.162 0.000 0.881 323 S HN 0.705 nan 8.310 nan 0.000 0.493 324 D N 2.977 123.489 120.400 0.186 0.000 2.178 324 D HA -0.079 4.561 4.640 0.000 0.000 0.201 324 D C 1.932 178.282 176.300 0.083 0.000 0.980 324 D CA 1.862 55.934 54.000 0.119 0.000 0.842 324 D CB -0.368 40.506 40.800 0.123 0.000 0.948 324 D HN 0.796 nan 8.370 nan 0.000 0.472 325 T N -2.462 112.136 114.554 0.073 0.000 3.129 325 T HA 0.435 4.785 4.350 0.000 0.000 0.251 325 T C 0.884 175.598 174.700 0.024 0.000 1.117 325 T CA 0.178 62.305 62.100 0.045 0.000 1.034 325 T CB 0.462 69.354 68.868 0.040 0.000 0.968 325 T HN 0.077 nan 8.240 nan 0.000 0.526 326 A N 1.632 124.460 122.820 0.014 0.000 3.453 326 A HA 0.617 4.937 4.320 0.000 0.000 0.262 326 A C -3.105 174.479 177.584 -0.001 0.000 1.026 326 A CA -1.289 50.747 52.037 -0.002 0.000 0.938 326 A CB 0.428 19.411 19.000 -0.029 0.000 1.246 326 A HN 0.178 nan 8.150 nan 0.000 0.546 327 P HA 0.053 nan 4.420 nan 0.000 0.263 327 P C 0.192 177.505 177.300 0.022 0.000 1.175 327 P CA 0.216 63.351 63.100 0.058 0.000 0.761 327 P CB 0.230 32.008 31.700 0.129 0.000 0.794 328 c N 3.133 121.745 118.600 0.020 0.000 2.657 328 c HA 0.353 4.923 4.570 0.000 0.000 0.420 328 c C 0.970 175.059 174.090 -0.002 0.000 1.323 328 c CA 0.480 56.803 56.329 -0.009 0.000 1.894 328 c CB -0.929 41.565 42.510 -0.026 0.000 2.681 328 c HN 0.664 nan 8.230 nan 0.000 0.613 329 T N -1.193 113.335 114.554 -0.043 0.000 2.900 329 T HA 0.515 4.865 4.350 0.000 0.000 0.295 329 T C -0.437 174.243 174.700 -0.034 0.000 1.044 329 T CA -0.413 61.640 62.100 -0.079 0.000 0.995 329 T CB 1.417 70.201 68.868 -0.139 0.000 1.072 329 T HN 0.698 nan 8.240 nan 0.000 0.473 330 D N -0.231 120.161 120.400 -0.013 0.000 2.870 330 D HA -0.114 4.526 4.640 0.000 0.000 0.228 330 D C -0.731 175.557 176.300 -0.019 0.000 1.147 330 D CA 0.380 54.378 54.000 -0.004 0.000 0.757 330 D CB -1.064 39.734 40.800 -0.005 0.000 1.091 330 D HN 0.465 nan 8.370 nan 0.000 0.429 331 L N 0.317 121.526 121.223 -0.024 0.000 2.371 331 L HA 0.462 4.802 4.340 0.000 0.000 0.272 331 L C 0.808 177.650 176.870 -0.047 0.000 1.124 331 L CA 0.566 55.377 54.840 -0.050 0.000 0.816 331 L CB 1.546 43.567 42.059 -0.062 0.000 1.129 331 L HN -0.037 nan 8.230 nan 0.000 0.448 332 T N 4.648 119.163 114.554 -0.065 0.000 2.864 332 T HA 0.537 4.887 4.350 0.000 0.000 0.299 332 T C -0.362 174.290 174.700 -0.080 0.000 1.011 332 T CA -0.389 61.678 62.100 -0.056 0.000 0.975 332 T CB 0.471 69.313 68.868 -0.044 0.000 0.962 332 T HN 0.241 nan 8.240 nan 0.000 0.448 333 L N 3.668 124.862 121.223 -0.047 0.000 2.280 333 L HA 0.608 4.948 4.340 0.000 0.000 0.287 333 L C 0.202 177.124 176.870 0.088 0.000 1.023 333 L CA -0.579 54.242 54.840 -0.031 0.000 0.819 333 L CB 1.241 43.331 42.059 0.050 0.000 1.212 333 L HN 0.625 nan 8.230 nan 0.000 0.420 334 E N 4.495 124.722 120.200 0.045 0.000 2.263 334 E HA 0.176 4.526 4.350 0.000 0.000 0.268 334 E C -1.268 175.399 176.600 0.113 0.000 0.884 334 E CA -0.569 55.883 56.400 0.088 0.000 0.766 334 E CB 1.358 31.072 29.700 0.022 0.000 1.196 334 E HN 0.562 nan 8.360 nan 0.000 0.416 335 D N 3.599 124.116 120.400 0.195 0.000 2.828 335 D HA -0.168 4.472 4.640 0.000 0.000 0.241 335 D C -0.733 175.662 176.300 0.158 0.000 1.142 335 D CA 1.008 55.118 54.000 0.184 0.000 0.755 335 D CB -0.948 39.932 40.800 0.133 0.000 1.014 335 D HN 0.487 nan 8.370 nan 0.000 0.420 336 I N 0.406 121.044 120.570 0.112 0.000 2.390 336 I HA 0.466 4.636 4.170 0.000 0.000 0.283 336 I C 0.323 176.454 176.117 0.024 0.000 1.016 336 I CA -0.567 60.710 61.300 -0.039 0.000 1.151 336 I CB 1.629 39.363 38.000 -0.444 0.000 1.293 336 I HN 0.204 nan 8.210 nan 0.000 0.458 337 A N 8.529 131.451 122.820 0.169 0.000 2.431 337 A HA 0.721 5.041 4.320 0.000 0.000 0.318 337 A C -0.628 177.136 177.584 0.299 0.000 1.330 337 A CA -0.378 51.801 52.037 0.236 0.000 0.804 337 A CB 0.270 19.427 19.000 0.262 0.000 1.135 337 A HN 0.503 nan 8.150 nan 0.000 0.483 338 I N 1.824 122.558 120.570 0.272 0.000 2.509 338 I HA 0.463 4.633 4.170 0.000 0.000 0.293 338 I C -0.371 175.944 176.117 0.330 0.000 1.020 338 I CA -0.519 60.953 61.300 0.286 0.000 1.088 338 I CB 1.702 39.823 38.000 0.202 0.000 1.267 338 I HN 0.849 nan 8.210 nan 0.000 0.430 339 W N 4.704 125.979 121.300 -0.042 0.000 2.902 339 W HA 0.399 5.059 4.660 0.000 0.000 0.346 339 W C -0.725 175.734 176.519 -0.099 0.000 1.139 339 W CA -0.595 56.606 57.345 -0.239 0.000 1.139 339 W CB 2.274 31.200 29.460 -0.889 0.000 1.439 339 W HN 0.448 nan 8.180 nan 0.000 0.558 340 T N 1.547 115.399 114.554 -1.170 0.000 2.882 340 T HA 0.134 4.484 4.350 0.000 0.000 0.287 340 T C 0.620 174.974 174.700 -0.577 0.000 0.992 340 T CA 0.138 61.755 62.100 -0.805 0.000 1.076 340 T CB 1.240 69.590 68.868 -0.864 0.000 0.961 340 T HN 0.541 nan 8.240 nan 0.000 0.490 341 E N 1.841 121.888 120.200 -0.256 0.000 2.481 341 E HA 0.109 4.459 4.350 0.000 0.000 0.195 341 E C 0.136 176.673 176.600 -0.105 0.000 1.047 341 E CA -0.056 56.282 56.400 -0.104 0.000 0.867 341 E CB 0.321 30.010 29.700 -0.018 0.000 0.858 341 E HN 0.651 nan 8.360 nan 0.000 0.513 342 S N -0.760 114.835 115.700 -0.175 0.000 2.533 342 S HA 0.687 5.157 4.470 0.000 0.000 0.271 342 S C -0.002 174.492 174.600 -0.176 0.000 1.143 342 S CA -0.515 57.609 58.200 -0.125 0.000 0.891 342 S CB 1.992 65.138 63.200 -0.090 0.000 1.105 342 S HN 0.254 nan 8.310 nan 0.000 0.468 343 G N 1.344 110.075 108.800 -0.115 0.000 2.712 343 G HA2 0.069 4.029 3.960 0.000 0.000 0.683 343 G HA3 0.069 4.029 3.960 0.000 0.000 0.683 343 G C 0.091 174.930 174.900 -0.102 0.000 1.320 343 G CA -0.120 44.914 45.100 -0.110 0.000 0.847 343 G HN 2.119 nan 8.290 nan 0.000 0.553 344 S N -1.430 114.252 115.700 -0.031 0.000 2.749 344 S HA 0.663 5.133 4.470 0.000 0.000 0.246 344 S C 0.490 175.195 174.600 0.175 0.000 1.023 344 S CA 0.960 59.237 58.200 0.130 0.000 1.012 344 S CB 0.167 63.453 63.200 0.143 0.000 0.942 344 S HN 2.295 nan 8.310 nan 0.000 0.531 345 S N 0.707 116.378 115.700 -0.048 0.000 2.625 345 S HA 0.791 5.261 4.470 0.000 0.000 0.271 345 S C -1.407 173.079 174.600 -0.189 0.000 1.161 345 S CA -0.805 57.392 58.200 -0.004 0.000 0.820 345 S CB 2.001 65.209 63.200 0.013 0.000 1.137 345 S HN 0.572 nan 8.310 nan 0.000 0.470 346 E N 0.129 120.266 120.200 -0.104 0.000 2.437 346 E HA 0.666 5.016 4.350 0.000 0.000 0.280 346 E C -1.704 174.848 176.600 -0.079 0.000 1.044 346 E CA -1.264 55.064 56.400 -0.120 0.000 0.826 346 E CB 1.031 30.642 29.700 -0.148 0.000 1.358 346 E HN 0.598 nan 8.360 nan 0.000 0.459 347 L N 0.727 121.940 121.223 -0.016 0.000 2.333 347 L HA 0.551 4.891 4.340 0.000 0.000 0.269 347 L C -1.235 175.769 176.870 0.223 0.000 1.010 347 L CA -1.256 53.597 54.840 0.022 0.000 0.818 347 L CB 1.372 43.454 42.059 0.038 0.000 1.306 347 L HN 0.514 nan 8.230 nan 0.000 0.430 348 Y N 2.596 122.920 120.300 0.039 0.000 2.331 348 Y HA 0.514 5.065 4.550 0.000 0.000 0.334 348 Y C -0.369 175.557 175.900 0.044 0.000 0.960 348 Y CA -1.068 57.054 58.100 0.037 0.000 1.130 348 Y CB 1.917 40.413 38.460 0.060 0.000 1.164 348 Y HN 0.331 nan 8.280 nan 0.000 0.458 349 L N 3.783 125.116 121.223 0.183 0.000 2.341 349 L HA 0.699 5.039 4.340 0.000 0.000 0.278 349 L C -1.276 175.649 176.870 0.091 0.000 1.005 349 L CA -0.317 54.597 54.840 0.123 0.000 0.818 349 L CB 1.046 43.163 42.059 0.095 0.000 1.259 349 L HN 0.696 nan 8.230 nan 0.000 0.418 350 c N 4.229 122.895 118.600 0.110 0.000 2.547 350 c HA 0.625 5.195 4.570 0.000 0.000 0.313 350 c C -0.338 173.760 174.090 0.014 0.000 1.191 350 c CA -0.738 55.647 56.329 0.094 0.000 1.474 350 c CB 1.855 44.486 42.510 0.203 0.000 2.081 350 c HN 0.839 nan 8.230 nan 0.000 0.476 351 R N 1.997 122.381 120.500 -0.194 0.000 2.510 351 R HA 0.417 4.757 4.340 0.000 0.000 0.294 351 R C -0.120 175.844 176.300 -0.560 0.000 1.056 351 R CA 0.014 55.871 56.100 -0.404 0.000 0.918 351 R CB 1.104 31.315 30.300 -0.148 0.000 1.187 351 R HN 0.905 nan 8.270 nan 0.000 0.437 352 S N 0.928 115.971 115.700 -1.095 0.000 3.559 352 S HA -0.241 4.229 4.470 0.000 0.000 0.369 352 S C -0.405 174.025 174.600 -0.282 0.000 0.987 352 S CA 1.044 58.887 58.200 -0.595 0.000 1.187 352 S CB -1.244 61.859 63.200 -0.161 0.000 0.914 352 S HN 0.767 nan 8.310 nan 0.000 0.480 353 A N 0.685 123.268 122.820 -0.395 0.000 2.386 353 A HA 0.818 5.138 4.320 0.000 0.000 0.311 353 A C -0.826 176.561 177.584 -0.329 0.000 1.068 353 A CA -0.606 51.338 52.037 -0.154 0.000 0.743 353 A CB 1.112 20.050 19.000 -0.104 0.000 1.258 353 A HN 0.335 nan 8.150 nan 0.000 0.429 354 Y N 0.562 120.853 120.300 -0.015 0.000 2.446 354 Y HA 0.732 5.282 4.550 0.000 0.000 0.345 354 Y C 0.867 176.736 175.900 -0.052 0.000 0.984 354 Y CA 0.458 58.536 58.100 -0.036 0.000 1.058 354 Y CB 2.664 41.006 38.460 -0.197 0.000 1.220 354 Y HN 1.347 nan 8.280 nan 0.000 0.455 355 G N 0.408 109.254 108.800 0.076 0.000 2.356 355 G HA2 0.361 4.321 3.960 0.000 0.000 0.266 355 G HA3 0.361 4.321 3.960 0.000 0.000 0.266 355 G C -1.587 173.319 174.900 0.010 0.000 1.312 355 G CA -0.605 44.517 45.100 0.036 0.000 0.922 355 G HN 0.867 nan 8.290 nan 0.000 0.480 356 S N -0.881 114.812 115.700 -0.012 0.000 2.502 356 S HA 0.921 5.392 4.470 0.000 0.000 0.304 356 S C 0.016 174.584 174.600 -0.054 0.000 1.097 356 S CA 0.262 58.441 58.200 -0.034 0.000 1.045 356 S CB 1.587 64.767 63.200 -0.033 0.000 1.019 356 S HN 2.695 nan 8.310 nan 0.000 0.481 357 G N 1.359 110.105 108.800 -0.089 0.000 2.462 357 G HA2 0.348 4.309 3.960 0.000 0.000 0.424 357 G HA3 0.348 4.309 3.960 0.000 0.000 0.424 357 G C -0.651 174.206 174.900 -0.071 0.000 1.573 357 G CA -0.366 44.645 45.100 -0.147 0.000 0.913 357 G HN 0.978 nan 8.290 nan 0.000 0.672 358 Y N -0.980 119.296 120.300 -0.041 0.000 2.845 358 Y HA -0.488 4.062 4.550 0.000 0.000 0.468 358 Y C 3.009 178.923 175.900 0.024 0.000 1.163 358 Y CA 2.796 60.896 58.100 0.000 0.000 2.636 358 Y CB -1.614 36.769 38.460 -0.129 0.000 1.194 358 Y HN 1.696 nan 8.280 nan 0.000 0.626 359 c N 0.919 119.649 118.600 0.217 0.000 2.551 359 c HA 0.448 5.018 4.570 0.000 0.000 0.284 359 c C 0.825 174.940 174.090 0.042 0.000 1.329 359 c CA -0.864 55.540 56.329 0.125 0.000 1.683 359 c CB -2.133 40.483 42.510 0.177 0.000 1.730 359 c HN 0.305 nan 8.230 nan 0.000 0.591 360 L N 1.693 122.924 121.223 0.014 0.000 2.417 360 L HA 0.277 4.617 4.340 0.000 0.000 0.268 360 L C 0.381 177.172 176.870 -0.133 0.000 1.158 360 L CA 0.346 55.160 54.840 -0.042 0.000 0.819 360 L CB 0.510 42.547 42.059 -0.036 0.000 1.112 360 L HN 0.250 nan 8.230 nan 0.000 0.458 361 K N 1.466 121.709 120.400 -0.263 0.000 2.130 361 K HA 0.166 4.486 4.320 0.000 0.000 0.268 361 K C -0.468 176.129 176.600 -0.005 0.000 0.983 361 K CA -0.622 55.520 56.287 -0.243 0.000 0.893 361 K CB 1.472 33.704 32.500 -0.446 0.000 1.066 361 K HN 0.407 nan 8.250 nan 0.000 0.450 362 D N 1.233 121.677 120.400 0.073 0.000 2.615 362 D HA 0.041 4.681 4.640 0.000 0.000 0.236 362 D C -0.105 176.308 176.300 0.187 0.000 1.233 362 D CA 0.175 54.257 54.000 0.136 0.000 0.829 362 D CB 0.398 41.230 40.800 0.054 0.000 1.024 362 D HN 0.342 nan 8.370 nan 0.000 0.490 363 S N -1.290 114.596 115.700 0.310 0.000 2.634 363 S HA 0.171 4.641 4.470 0.000 0.000 0.261 363 S C 1.376 176.080 174.600 0.173 0.000 1.271 363 S CA -0.185 58.161 58.200 0.243 0.000 0.985 363 S CB 1.603 64.993 63.200 0.317 0.000 0.968 363 S HN 0.114 nan 8.310 nan 0.000 0.568 364 S N 0.605 116.320 115.700 0.026 0.000 2.441 364 S HA 0.134 4.604 4.470 0.000 0.000 0.224 364 S C 0.388 174.784 174.600 -0.340 0.000 1.043 364 S CA 0.140 58.261 58.200 -0.132 0.000 0.948 364 S CB -0.260 62.885 63.200 -0.091 0.000 0.810 364 S HN 0.668 nan 8.310 nan 0.000 0.504 365 S N 3.303 118.897 115.700 -0.177 0.000 3.072 365 S HA 0.228 4.698 4.470 0.000 0.000 0.306 365 S C -0.735 173.757 174.600 -0.179 0.000 1.207 365 S CA -0.460 57.633 58.200 -0.179 0.000 1.008 365 S CB -0.265 62.905 63.200 -0.049 0.000 1.390 365 S HN 0.425 nan 8.310 nan 0.000 0.523 366 H N 3.096 121.933 119.070 -0.388 0.000 3.981 366 H HA 0.096 4.652 4.556 0.000 0.000 0.208 366 H C 1.280 176.486 175.328 -0.202 0.000 1.611 366 H CA -0.179 55.452 56.048 -0.695 0.000 1.470 366 H CB -1.532 27.891 29.762 -0.565 0.000 1.777 366 H HN 0.606 nan 8.280 nan 0.000 0.727 367 T N -1.957 112.679 114.554 0.137 0.000 2.881 367 T HA 0.441 4.791 4.350 0.000 0.000 0.278 367 T C 0.835 175.732 174.700 0.328 0.000 0.982 367 T CA -0.919 61.298 62.100 0.195 0.000 0.989 367 T CB 1.615 70.582 68.868 0.164 0.000 1.058 367 T HN 0.382 nan 8.240 nan 0.000 0.529 368 S N 0.344 116.172 115.700 0.213 0.000 2.632 368 S HA 0.635 5.105 4.470 0.000 0.000 0.267 368 S C -0.786 173.947 174.600 0.221 0.000 1.276 368 S CA -0.694 57.599 58.200 0.155 0.000 0.998 368 S CB -0.059 63.185 63.200 0.073 0.000 0.953 368 S HN 1.314 nan 8.310 nan 0.000 0.547 369 Y N -2.527 117.825 120.300 0.086 0.000 2.702 369 Y HA 0.662 5.212 4.550 0.000 0.000 0.336 369 Y C -1.420 174.493 175.900 0.022 0.000 1.203 369 Y CA -1.075 57.053 58.100 0.047 0.000 1.072 369 Y CB 0.660 39.142 38.460 0.037 0.000 1.327 369 Y HN 0.691 nan 8.280 nan 0.000 0.456 370 T N 1.766 116.455 114.554 0.225 0.000 2.921 370 T HA 0.627 4.977 4.350 0.000 0.000 0.297 370 T C -1.223 173.618 174.700 0.235 0.000 1.013 370 T CA -0.678 61.495 62.100 0.122 0.000 0.990 370 T CB 1.680 70.571 68.868 0.038 0.000 1.023 370 T HN 0.878 nan 8.240 nan 0.000 0.447 371 T N 1.908 116.602 114.554 0.232 0.000 2.956 371 T HA 0.656 5.007 4.350 0.000 0.000 0.312 371 T C -1.323 173.452 174.700 0.126 0.000 1.151 371 T CA -0.410 61.791 62.100 0.168 0.000 1.024 371 T CB 1.405 70.366 68.868 0.156 0.000 1.140 371 T HN 0.614 nan 8.240 nan 0.000 0.473 372 T N 2.595 117.202 114.554 0.089 0.000 2.841 372 T HA 0.602 4.952 4.350 0.000 0.000 0.285 372 T C -0.673 174.064 174.700 0.062 0.000 0.991 372 T CA -0.718 61.429 62.100 0.079 0.000 0.966 372 T CB 1.492 70.393 68.868 0.054 0.000 0.962 372 T HN 0.521 nan 8.240 nan 0.000 0.438 373 S N 2.466 118.209 115.700 0.072 0.000 2.454 373 S HA 0.597 5.067 4.470 0.000 0.000 0.306 373 S C -0.257 174.300 174.600 -0.071 0.000 1.100 373 S CA -0.622 57.588 58.200 0.016 0.000 1.087 373 S CB 0.559 63.796 63.200 0.061 0.000 1.019 373 S HN 0.657 nan 8.310 nan 0.000 0.480 374 T N 3.790 118.299 114.554 -0.076 0.000 2.767 374 T HA 0.458 4.808 4.350 0.000 0.000 0.288 374 T C -0.132 174.492 174.700 -0.127 0.000 0.963 374 T CA -0.621 61.425 62.100 -0.091 0.000 1.019 374 T CB 1.046 69.889 68.868 -0.041 0.000 0.923 374 T HN 0.803 nan 8.240 nan 0.000 0.468 375 V N 2.833 122.648 119.914 -0.164 0.000 2.370 375 V HA 0.597 4.717 4.120 0.000 0.000 0.283 375 V C 0.767 176.892 176.094 0.052 0.000 1.023 375 V CA -0.357 61.872 62.300 -0.118 0.000 0.857 375 V CB 1.261 32.930 31.823 -0.257 0.000 0.985 375 V HN 1.013 nan 8.190 nan 0.000 0.443 376 T N 2.674 117.253 114.554 0.042 0.000 3.105 376 T HA 0.684 5.034 4.350 0.000 0.000 0.253 376 T C 0.402 175.142 174.700 0.067 0.000 1.047 376 T CA 0.385 62.539 62.100 0.091 0.000 0.944 376 T CB 0.101 68.992 68.868 0.039 0.000 1.016 376 T HN 1.678 nan 8.240 nan 0.000 0.544 377 A N 0.739 123.520 122.820 -0.065 0.000 2.517 377 A HA 0.823 5.143 4.320 0.000 0.000 0.297 377 A C -0.056 177.079 177.584 -0.748 0.000 1.050 377 A CA -0.683 51.153 52.037 -0.335 0.000 0.694 377 A CB 0.882 19.767 19.000 -0.192 0.000 1.277 377 A HN 0.738 nan 8.150 nan 0.000 0.400 378 A N 3.344 125.288 122.820 -1.460 0.000 2.573 378 A HA 0.463 4.783 4.320 0.000 0.000 0.250 378 A C -2.124 175.117 177.584 -0.573 0.000 1.049 378 A CA -0.078 50.951 52.037 -1.680 0.000 0.767 378 A CB -0.944 17.018 19.000 -1.729 0.000 0.965 378 A HN 0.529 nan 8.150 nan 0.000 0.514 379 P HA 0.063 nan 4.420 nan 0.000 0.266 379 P C 0.200 177.569 177.300 0.115 0.000 1.195 379 P CA 0.194 63.319 63.100 0.043 0.000 0.768 379 P CB 0.613 32.433 31.700 0.200 0.000 0.838 380 S N 2.674 118.436 115.700 0.104 0.000 2.533 380 S HA 0.383 4.853 4.470 0.000 0.000 0.282 380 S C 1.188 175.873 174.600 0.143 0.000 1.304 380 S CA 0.550 58.815 58.200 0.108 0.000 1.063 380 S CB -1.037 62.201 63.200 0.063 0.000 0.881 380 S HN 0.910 nan 8.310 nan 0.000 0.493 381 G N 4.009 112.882 108.800 0.121 0.000 2.137 381 G HA2 -0.292 3.668 3.960 0.000 0.000 0.237 381 G HA3 -0.292 3.668 3.960 0.000 0.000 0.237 381 G C 0.170 175.142 174.900 0.119 0.000 1.002 381 G CA 0.651 45.800 45.100 0.082 0.000 0.702 381 G HN 1.420 nan 8.290 nan 0.000 0.515 382 Y N -0.162 120.194 120.300 0.094 0.000 2.516 382 Y HA 0.531 5.081 4.550 0.000 0.000 0.291 382 Y C 1.526 177.514 175.900 0.147 0.000 1.131 382 Y CA 0.197 58.380 58.100 0.139 0.000 1.281 382 Y CB -0.158 38.412 38.460 0.183 0.000 1.013 382 Y HN 0.354 nan 8.280 nan 0.000 0.554 383 S N 1.418 116.768 115.700 -0.582 0.000 2.515 383 S HA 0.537 5.007 4.470 0.000 0.000 0.285 383 S C -0.125 174.428 174.600 -0.079 0.000 1.265 383 S CA 0.010 57.954 58.200 -0.426 0.000 1.079 383 S CB -0.454 62.499 63.200 -0.411 0.000 0.877 383 S HN 0.718 nan 8.310 nan 0.000 0.493 384 A N 4.113 126.969 122.820 0.060 0.000 2.515 384 A HA 0.669 4.989 4.320 0.000 0.000 0.298 384 A C 0.084 177.815 177.584 0.245 0.000 1.059 384 A CA -0.710 51.400 52.037 0.122 0.000 0.698 384 A CB 1.500 20.557 19.000 0.094 0.000 1.289 384 A HN 0.701 nan 8.150 nan 0.000 0.404 385 T N 0.254 114.896 114.554 0.147 0.000 2.689 385 T HA 0.579 4.929 4.350 0.000 0.000 0.308 385 T C 0.741 175.564 174.700 0.206 0.000 1.021 385 T CA 0.822 62.979 62.100 0.094 0.000 0.973 385 T CB 0.249 69.102 68.868 -0.024 0.000 1.113 385 T HN 1.517 nan 8.240 nan 0.000 0.522 386 T N 0.030 114.589 114.554 0.008 0.000 2.910 386 T HA 0.685 5.035 4.350 0.000 0.000 0.287 386 T C -0.520 173.992 174.700 -0.313 0.000 1.050 386 T CA -1.148 60.949 62.100 -0.004 0.000 1.011 386 T CB 1.175 69.945 68.868 -0.164 0.000 1.195 386 T HN 0.399 nan 8.240 nan 0.000 0.540 387 M N 1.290 120.570 119.600 -0.533 0.000 2.363 387 M HA 0.484 4.964 4.480 0.000 0.000 0.343 387 M C 1.502 177.609 176.300 -0.320 0.000 1.165 387 M CA -0.900 54.033 55.300 -0.611 0.000 1.046 387 M CB 1.275 33.247 32.600 -1.047 0.000 1.648 387 M HN 1.041 nan 8.290 nan 0.000 0.452 388 A N 2.676 125.351 122.820 -0.241 0.000 1.978 388 A HA -0.015 4.305 4.320 0.000 0.000 0.220 388 A C 1.692 179.225 177.584 -0.086 0.000 1.170 388 A CA 2.085 54.033 52.037 -0.150 0.000 0.636 388 A CB -0.452 18.476 19.000 -0.120 0.000 0.810 388 A HN 0.885 nan 8.150 nan 0.000 0.448 389 A N -0.247 122.564 122.820 -0.016 0.000 2.259 389 A HA 0.214 4.534 4.320 0.000 0.000 0.208 389 A C -0.127 177.537 177.584 0.132 0.000 1.201 389 A CA -0.124 51.965 52.037 0.086 0.000 0.824 389 A CB -0.368 18.730 19.000 0.163 0.000 0.838 389 A HN 0.353 nan 8.150 nan 0.000 0.485 390 D N 0.775 121.196 120.400 0.035 0.000 2.520 390 D HA 0.152 4.792 4.640 0.000 0.000 0.243 390 D C 0.150 176.495 176.300 0.076 0.000 1.160 390 D CA 0.613 54.555 54.000 -0.096 0.000 0.877 390 D CB 0.381 40.676 40.800 -0.842 0.000 1.150 390 D HN 0.299 nan 8.370 nan 0.000 0.494 391 L N 2.002 123.487 121.223 0.438 0.000 2.499 391 L HA 0.057 4.397 4.340 0.000 0.000 0.273 391 L C 1.594 178.828 176.870 0.606 0.000 1.195 391 L CA -0.348 54.758 54.840 0.444 0.000 0.882 391 L CB 0.645 42.943 42.059 0.398 0.000 1.133 391 L HN 0.464 nan 8.230 nan 0.000 0.483 392 A N 2.738 125.737 122.820 0.299 0.000 1.930 392 A HA 0.074 4.394 4.320 0.000 0.000 0.215 392 A C 0.876 178.636 177.584 0.294 0.000 1.176 392 A CA 0.970 53.194 52.037 0.313 0.000 0.632 392 A CB 0.003 19.085 19.000 0.137 0.000 0.819 392 A HN 0.723 nan 8.150 nan 0.000 0.445 393 T N -1.512 113.022 114.554 -0.034 0.000 2.900 393 T HA 0.644 4.994 4.350 0.000 0.000 0.303 393 T C -0.076 174.094 174.700 -0.884 0.000 1.142 393 T CA -0.138 61.718 62.100 -0.407 0.000 1.007 393 T CB 1.761 70.457 68.868 -0.286 0.000 1.156 393 T HN 0.510 nan 8.240 nan 0.000 0.490 394 A N 0.577 122.602 122.820 -1.324 0.000 2.450 394 A HA 0.809 5.129 4.320 0.000 0.000 0.281 394 A C -0.228 176.781 177.584 -0.959 0.000 1.372 394 A CA -0.445 50.827 52.037 -1.275 0.000 0.886 394 A CB 0.012 18.123 19.000 -1.481 0.000 1.462 394 A HN 0.788 nan 8.150 nan 0.000 0.514 395 F N 0.406 120.192 119.950 -0.273 0.000 2.639 395 F HA 0.399 4.926 4.527 0.000 0.000 0.300 395 F C 1.680 177.438 175.800 -0.070 0.000 1.109 395 F CA 0.609 58.531 58.000 -0.130 0.000 1.335 395 F CB -0.553 38.406 39.000 -0.068 0.000 1.014 395 F HN 0.952 nan 8.300 nan 0.000 0.537 396 G N 0.926 109.718 108.800 -0.012 0.000 2.578 396 G HA2 -0.297 3.663 3.960 0.000 0.000 0.275 396 G HA3 -0.297 3.663 3.960 0.000 0.000 0.275 396 G C 0.375 175.350 174.900 0.126 0.000 1.271 396 G CA 0.329 45.450 45.100 0.036 0.000 0.941 396 G HN 0.291 nan 8.290 nan 0.000 0.564 397 L N 0.394 121.703 121.223 0.144 0.000 3.360 397 L HA 0.296 4.636 4.340 0.000 0.000 0.303 397 L C 1.938 178.968 176.870 0.265 0.000 1.218 397 L CA 0.906 55.881 54.840 0.225 0.000 1.059 397 L CB 0.949 43.105 42.059 0.163 0.000 1.468 397 L HN 0.922 nan 8.230 nan 0.000 0.614 398 T N -3.458 111.221 114.554 0.208 0.000 3.058 398 T HA 0.596 4.946 4.350 0.000 0.000 0.278 398 T C 0.277 175.109 174.700 0.221 0.000 0.974 398 T CA 0.207 62.456 62.100 0.248 0.000 0.893 398 T CB 0.768 69.722 68.868 0.144 0.000 1.138 398 T HN 0.075 nan 8.240 nan 0.000 0.529 399 A N 1.503 124.310 122.820 -0.021 0.000 2.454 399 A HA 0.817 5.138 4.320 0.000 0.000 0.302 399 A C 0.231 177.353 177.584 -0.770 0.000 1.079 399 A CA -0.522 51.277 52.037 -0.397 0.000 0.731 399 A CB 1.477 20.385 19.000 -0.154 0.000 1.299 399 A HN 0.671 nan 8.150 nan 0.000 0.413 400 S N 0.681 115.715 115.700 -1.110 0.000 2.569 400 S HA 0.445 4.916 4.470 0.000 0.000 0.274 400 S C -0.049 174.449 174.600 -0.170 0.000 1.353 400 S CA 0.073 57.905 58.200 -0.613 0.000 1.023 400 S CB -0.044 63.051 63.200 -0.174 0.000 0.876 400 S HN 0.523 nan 8.310 nan 0.000 0.540 401 I N 3.023 123.563 120.570 -0.049 0.000 2.339 401 I HA 0.343 4.513 4.170 0.000 0.000 0.290 401 I C -2.024 173.991 176.117 -0.170 0.000 0.994 401 I CA -2.599 58.616 61.300 -0.141 0.000 1.191 401 I CB 1.723 39.610 38.000 -0.189 0.000 1.343 401 I HN 0.556 nan 8.210 nan 0.000 0.458 402 P HA 0.162 nan 4.420 nan 0.000 0.271 402 P C -0.361 176.826 177.300 -0.188 0.000 1.216 402 P CA -0.024 63.003 63.100 -0.122 0.000 0.776 402 P CB 0.889 32.559 31.700 -0.051 0.000 0.881 403 I N 5.286 125.780 120.570 -0.127 0.000 2.517 403 I HA 0.086 4.256 4.170 0.000 0.000 0.285 403 I C -1.011 175.042 176.117 -0.106 0.000 1.106 403 I CA -1.442 59.777 61.300 -0.135 0.000 1.402 403 I CB 0.117 38.047 38.000 -0.118 0.000 1.399 403 I HN 0.292 nan 8.210 nan 0.000 0.535 404 P HA 0.249 nan 4.420 nan 0.000 0.279 404 P C -0.553 176.723 177.300 -0.039 0.000 1.276 404 P CA -0.368 62.692 63.100 -0.067 0.000 0.801 404 P CB 0.838 32.495 31.700 -0.072 0.000 1.127 405 T N -2.543 112.002 114.554 -0.016 0.000 2.943 405 T HA 0.566 4.916 4.350 0.000 0.000 0.284 405 T C 0.546 175.254 174.700 0.014 0.000 1.015 405 T CA -0.866 61.232 62.100 -0.002 0.000 1.042 405 T CB 0.404 69.274 68.868 0.005 0.000 1.055 405 T HN 0.215 nan 8.240 nan 0.000 0.500 406 I N 3.780 124.370 120.570 0.035 0.000 2.396 406 I HA 0.263 4.433 4.170 0.000 0.000 0.289 406 I C -1.545 174.615 176.117 0.072 0.000 1.056 406 I CA -1.981 59.368 61.300 0.082 0.000 1.365 406 I CB 0.695 38.760 38.000 0.108 0.000 1.407 406 I HN 0.547 nan 8.210 nan 0.000 0.509 407 P HA 0.160 nan 4.420 nan 0.000 0.277 407 P C 0.015 177.240 177.300 -0.125 0.000 1.271 407 P CA -0.283 62.745 63.100 -0.121 0.000 0.795 407 P CB 0.772 32.301 31.700 -0.285 0.000 1.101 408 T N -4.356 110.102 114.554 -0.161 0.000 3.296 408 T HA 0.350 4.700 4.350 0.000 0.000 0.285 408 T C 0.070 174.700 174.700 -0.117 0.000 1.014 408 T CA -0.432 61.658 62.100 -0.016 0.000 0.920 408 T CB -0.660 68.234 68.868 0.043 0.000 1.143 408 T HN 0.371 nan 8.240 nan 0.000 0.522 409 S N -0.205 115.219 115.700 -0.460 0.000 2.689 409 S HA 0.633 5.103 4.470 0.000 0.000 0.274 409 S C -0.861 173.373 174.600 -0.611 0.000 1.176 409 S CA -0.689 57.313 58.200 -0.330 0.000 1.014 409 S CB 0.470 63.526 63.200 -0.240 0.000 1.071 409 S HN 0.257 nan 8.310 nan 0.000 0.478 410 F N 2.696 122.647 119.950 0.002 0.000 2.667 410 F HA 0.459 4.986 4.527 0.000 0.000 0.288 410 F C 0.089 175.849 175.800 -0.066 0.000 1.086 410 F CA -0.297 57.719 58.000 0.027 0.000 1.297 410 F CB 0.421 39.526 39.000 0.175 0.000 1.059 410 F HN 0.602 nan 8.300 nan 0.000 0.624 411 Y N 1.012 121.310 120.300 -0.003 0.000 2.492 411 Y HA 0.514 5.064 4.550 0.000 0.000 0.346 411 Y C -2.815 173.019 175.900 -0.109 0.000 0.997 411 Y CA -3.225 54.841 58.100 -0.057 0.000 1.025 411 Y CB 1.674 40.165 38.460 0.052 0.000 1.263 411 Y HN -0.257 nan 8.280 nan 0.000 0.454 412 P HA 0.143 nan 4.420 nan 0.000 0.261 412 P C 0.374 177.622 177.300 -0.086 0.000 1.183 412 P CA 2.301 65.189 63.100 -0.353 0.000 0.761 412 P CB 0.451 31.891 31.700 -0.434 0.000 0.785 413 G N 1.960 110.728 108.800 -0.054 0.000 2.179 413 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 413 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 413 G C -0.111 174.811 174.900 0.036 0.000 0.977 413 G CA -0.230 44.872 45.100 0.003 0.000 0.641 413 G HN 0.459 nan 8.290 nan 0.000 0.533 414 L N 0.702 121.964 121.223 0.065 0.000 2.319 414 L HA 0.782 5.122 4.340 0.000 0.000 0.267 414 L C 0.816 177.702 176.870 0.026 0.000 1.011 414 L CA -0.482 54.387 54.840 0.048 0.000 0.818 414 L CB 2.195 44.313 42.059 0.098 0.000 1.316 414 L HN 0.306 nan 8.230 nan 0.000 0.432 415 T N -1.613 112.928 114.554 -0.021 0.000 2.940 415 T HA 0.625 4.975 4.350 0.000 0.000 0.288 415 T C -2.615 172.081 174.700 -0.006 0.000 1.033 415 T CA -2.050 60.050 62.100 -0.000 0.000 1.033 415 T CB 1.546 70.398 68.868 -0.026 0.000 1.079 415 T HN 0.207 nan 8.240 nan 0.000 0.496 416 P HA 0.206 nan 4.420 nan 0.000 0.269 416 P C -0.016 177.305 177.300 0.035 0.000 1.209 416 P CA -0.346 62.849 63.100 0.160 0.000 0.776 416 P CB 0.259 32.132 31.700 0.287 0.000 0.876 417 Y N -0.326 119.997 120.300 0.038 0.000 2.293 417 Y HA -0.057 4.493 4.550 0.000 0.000 0.291 417 Y C 0.921 176.789 175.900 -0.054 0.000 1.137 417 Y CA 1.256 59.322 58.100 -0.056 0.000 1.202 417 Y CB 0.157 38.452 38.460 -0.275 0.000 0.990 417 Y HN 0.204 nan 8.280 nan 0.000 0.537 418 S N -0.596 115.188 115.700 0.140 0.000 2.538 418 S HA 0.693 5.163 4.470 0.000 0.000 0.288 418 S C -0.465 174.216 174.600 0.135 0.000 1.108 418 S CA -1.056 57.187 58.200 0.072 0.000 0.971 418 S CB 1.650 64.807 63.200 -0.072 0.000 1.041 418 S HN 0.261 nan 8.310 nan 0.000 0.483 419 A N 2.793 125.677 122.820 0.106 0.000 2.445 419 A HA 0.472 4.792 4.320 0.000 0.000 0.242 419 A C 0.236 177.909 177.584 0.148 0.000 1.075 419 A CA -0.304 51.801 52.037 0.114 0.000 0.777 419 A CB -0.143 18.906 19.000 0.081 0.000 1.013 419 A HN 0.848 nan 8.150 nan 0.000 0.493 420 L N 1.288 122.598 121.223 0.145 0.000 2.483 420 L HA 0.101 4.441 4.340 0.000 0.000 0.276 420 L C 1.794 178.748 176.870 0.139 0.000 1.213 420 L CA 0.151 55.081 54.840 0.151 0.000 0.843 420 L CB 0.541 42.674 42.059 0.124 0.000 1.107 420 L HN 0.929 nan 8.230 nan 0.000 0.487 421 A N 2.624 125.541 122.820 0.162 0.000 1.969 421 A HA 0.153 4.473 4.320 0.000 0.000 0.218 421 A C 0.946 178.599 177.584 0.116 0.000 1.169 421 A CA 1.464 53.598 52.037 0.161 0.000 0.635 421 A CB -0.323 18.810 19.000 0.221 0.000 0.810 421 A HN 0.861 nan 8.150 nan 0.000 0.445 422 G N 0.000 108.857 108.800 0.095 0.000 5.446 422 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 422 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 422 G CA 0.000 45.143 45.100 0.071 0.000 0.502 422 G HN 0.000 nan 8.290 nan 0.000 0.925