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 1xle_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQPTPADHFT FGLWTVGWTG ADPFGVATRK NLDPVEAVHK LAELGAYGIT DATA SEQUENCE FHDNDLIPFD ATEAEREKIL GDFNQALKDT GLKVPMVTTN LFSHPVFKDG DATA SEQUENCE GFTSNDRSIR RFALAKVLHN IDLAAEMGAE TFVMWGGREG SEYDGSKDLA DATA SEQUENCE AALDRMREGV DTAAGYIKDK GYNLRIALEP KPNEPRGDIF LPTVGHGLAF DATA SEQUENCE IEQLEHGDIV GLNPETGHEQ MAGLNFTHGI AQALWAEKLF HIDLNGQRGI DATA SEQUENCE KYDQDLVFGH GDLTSAFFTV DLLENGFPNG GPKYTGPRHF DYKPSRTDGY DATA SEQUENCE DGVWDSAKAN MSMYLLLKER ALAFRADPEV QEAMKTSGVF ELGETTLNAG DATA SEQUENCE ESAADLMNDS ASFAGFDAEA AAERNFAFIR LNQLAIEHLL GSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.157 176.094 0.104 0.000 1.182 2 V CA 0.000 62.360 62.300 0.100 0.000 1.235 2 V CB 0.000 31.875 31.823 0.086 0.000 1.184 3 Q N -0.712 119.154 119.800 0.110 0.000 2.306 3 Q HA 0.079 4.416 4.340 -0.004 0.000 0.322 3 Q C -1.876 174.205 176.000 0.135 0.000 1.249 3 Q CA 0.648 56.514 55.803 0.106 0.000 0.769 3 Q CB -3.128 25.656 28.738 0.076 0.000 0.970 3 Q HN 1.508 nan 8.270 nan 0.000 0.324 4 P HA 0.560 nan 4.420 nan 0.000 0.276 4 P C 0.028 177.426 177.300 0.164 0.000 1.230 4 P CA 0.831 64.088 63.100 0.261 0.000 0.776 4 P CB 1.437 33.393 31.700 0.426 0.000 0.888 5 T N -0.719 113.887 114.554 0.087 0.000 2.907 5 T HA 0.412 4.759 4.350 -0.004 0.000 0.292 5 T C -2.162 172.558 174.700 0.033 0.000 1.043 5 T CA -2.359 59.777 62.100 0.060 0.000 1.003 5 T CB 1.489 70.371 68.868 0.023 0.000 1.084 5 T HN -0.035 nan 8.240 nan 0.000 0.483 6 P HA -0.170 nan 4.420 nan 0.000 0.219 6 P C 1.310 178.646 177.300 0.060 0.000 1.147 6 P CA 1.683 64.899 63.100 0.193 0.000 0.821 6 P CB -0.121 31.713 31.700 0.225 0.000 0.771 7 A N -1.250 121.489 122.820 -0.135 0.000 2.167 7 A HA -0.121 4.196 4.320 -0.004 0.000 0.214 7 A C 1.818 178.906 177.584 -0.826 0.000 1.151 7 A CA 1.173 52.975 52.037 -0.392 0.000 0.735 7 A CB -0.725 18.132 19.000 -0.238 0.000 0.802 7 A HN 0.090 nan 8.150 nan 0.000 0.467 8 D N -0.573 119.415 120.400 -0.687 0.000 2.183 8 D HA -0.074 4.564 4.640 -0.004 0.000 0.203 8 D C -0.074 175.559 176.300 -1.112 0.000 0.969 8 D CA 1.061 54.496 54.000 -0.943 0.000 0.842 8 D CB -0.364 39.776 40.800 -1.099 0.000 0.957 8 D HN 0.749 nan 8.370 nan 0.000 0.484 9 H N -1.876 116.745 119.070 -0.749 0.000 2.886 9 H HA -0.166 4.388 4.556 -0.004 0.000 0.294 9 H C -0.690 174.458 175.328 -0.301 0.000 1.246 9 H CA -0.503 55.150 56.048 -0.658 0.000 1.142 9 H CB -2.049 27.300 29.762 -0.687 0.000 1.358 9 H HN 0.040 nan 8.280 nan 0.000 0.406 10 F N 2.172 122.149 119.950 0.045 0.000 2.438 10 F HA 0.240 4.764 4.527 -0.004 0.000 0.360 10 F C 1.269 177.191 175.800 0.204 0.000 1.118 10 F CA -0.116 57.895 58.000 0.018 0.000 1.164 10 F CB 0.511 39.616 39.000 0.176 0.000 1.131 10 F HN 0.090 nan 8.300 nan 0.000 0.527 11 T N 0.674 115.380 114.554 0.253 0.000 2.855 11 T HA 0.783 5.130 4.350 -0.004 0.000 0.281 11 T C -0.896 173.922 174.700 0.197 0.000 1.007 11 T CA -0.675 61.625 62.100 0.335 0.000 1.009 11 T CB 1.351 70.408 68.868 0.315 0.000 0.983 11 T HN 0.156 nan 8.240 nan 0.000 0.455 12 F N 0.475 120.597 119.950 0.288 0.000 2.556 12 F HA 0.658 5.182 4.527 -0.004 0.000 0.314 12 F C 0.871 176.698 175.800 0.046 0.000 1.106 12 F CA -0.684 57.396 58.000 0.134 0.000 0.911 12 F CB 2.324 41.432 39.000 0.180 0.000 1.190 12 F HN 1.025 nan 8.300 nan 0.000 0.448 13 G N 1.686 110.403 108.800 -0.138 0.000 2.507 13 G HA2 0.342 4.299 3.960 -0.004 0.000 0.271 13 G HA3 0.342 4.299 3.960 -0.004 0.000 0.271 13 G C 0.501 175.194 174.900 -0.345 0.000 1.189 13 G CA -0.436 44.270 45.100 -0.657 0.000 0.859 13 G HN 0.740 nan 8.290 nan 0.000 0.542 14 L N 0.762 122.021 121.223 0.059 0.000 2.141 14 L HA 0.048 4.386 4.340 -0.004 0.000 0.209 14 L C 2.313 179.369 176.870 0.309 0.000 1.094 14 L CA 1.622 56.641 54.840 0.298 0.000 0.763 14 L CB -0.620 41.718 42.059 0.465 0.000 0.908 14 L HN 0.844 nan 8.230 nan 0.000 0.437 15 W N -1.076 120.406 121.300 0.305 0.000 2.937 15 W HA 0.095 4.752 4.660 -0.005 0.000 0.245 15 W C 2.056 178.682 176.519 0.178 0.000 1.306 15 W CA 0.859 58.364 57.345 0.266 0.000 1.470 15 W CB -1.560 28.098 29.460 0.329 0.000 1.132 15 W HN 0.220 nan 8.180 nan 0.000 0.675 16 T N -0.118 114.243 114.554 -0.322 0.000 2.684 16 T HA -0.220 4.128 4.350 -0.004 0.000 0.253 16 T C 1.873 176.429 174.700 -0.240 0.000 1.057 16 T CA 2.409 64.278 62.100 -0.384 0.000 1.162 16 T CB -1.179 67.421 68.868 -0.445 0.000 0.868 16 T HN 0.304 nan 8.240 nan 0.000 0.409 17 V N 0.345 120.178 119.914 -0.135 0.000 2.515 17 V HA 0.260 4.378 4.120 -0.004 0.000 0.250 17 V C 2.738 178.799 176.094 -0.055 0.000 1.058 17 V CA 1.573 63.778 62.300 -0.159 0.000 1.064 17 V CB -1.739 29.985 31.823 -0.165 0.000 0.675 17 V HN 0.628 nan 8.190 nan 0.000 0.461 18 G N -1.180 107.684 108.800 0.106 0.000 2.848 18 G HA2 -0.143 3.815 3.960 -0.004 0.000 0.208 18 G HA3 -0.143 3.815 3.960 -0.004 0.000 0.208 18 G C 0.281 175.298 174.900 0.194 0.000 1.152 18 G CA -0.241 44.972 45.100 0.188 0.000 0.789 18 G HN 0.676 nan 8.290 nan 0.000 0.531 19 W N 1.613 122.901 121.300 -0.020 0.000 2.529 19 W HA 0.426 5.083 4.660 -0.004 0.000 0.319 19 W C 0.952 177.424 176.519 -0.079 0.000 1.362 19 W CA -0.420 56.913 57.345 -0.020 0.000 1.348 19 W CB 0.800 30.224 29.460 -0.061 0.000 1.403 19 W HN -0.140 nan 8.180 nan 0.000 0.519 20 T N 4.228 118.442 114.554 -0.566 0.000 3.113 20 T HA 0.123 4.470 4.350 -0.004 0.000 0.256 20 T C 1.419 175.577 174.700 -0.904 0.000 1.131 20 T CA 1.357 63.110 62.100 -0.578 0.000 1.074 20 T CB -0.366 68.359 68.868 -0.237 0.000 0.944 20 T HN 0.947 nan 8.240 nan 0.000 0.516 21 G N 0.807 108.489 108.800 -1.862 0.000 2.163 21 G HA2 -0.040 3.918 3.960 -0.004 0.000 0.213 21 G HA3 -0.040 3.918 3.960 -0.004 0.000 0.213 21 G C 0.149 174.619 174.900 -0.717 0.000 0.991 21 G CA -0.204 43.944 45.100 -1.586 0.000 0.653 21 G HN 0.789 nan 8.290 nan 0.000 0.518 22 A N 0.703 123.267 122.820 -0.427 0.000 2.366 22 A HA 0.624 4.941 4.320 -0.004 0.000 0.272 22 A C 0.481 178.170 177.584 0.174 0.000 1.135 22 A CA 0.658 52.654 52.037 -0.068 0.000 0.804 22 A CB 0.462 19.433 19.000 -0.048 0.000 1.064 22 A HN 0.818 nan 8.150 nan 0.000 0.499 23 D N 2.123 122.613 120.400 0.151 0.000 2.712 23 D HA 0.530 5.167 4.640 -0.004 0.000 0.252 23 D C -2.154 174.164 176.300 0.031 0.000 1.123 23 D CA -1.285 52.832 54.000 0.195 0.000 1.109 23 D CB -0.307 40.650 40.800 0.261 0.000 1.313 23 D HN 0.166 nan 8.370 nan 0.000 0.629 24 P HA 0.073 nan 4.420 nan 0.000 0.219 24 P C 0.704 177.626 177.300 -0.631 0.000 1.150 24 P CA 0.935 63.820 63.100 -0.358 0.000 0.814 24 P CB -0.047 31.370 31.700 -0.472 0.000 0.787 25 F N -0.539 119.396 119.950 -0.025 0.000 2.660 25 F HA 0.487 5.011 4.527 -0.004 0.000 0.302 25 F C 1.363 177.150 175.800 -0.022 0.000 1.103 25 F CA 0.060 58.043 58.000 -0.028 0.000 1.340 25 F CB 0.283 39.258 39.000 -0.043 0.000 1.048 25 F HN -0.077 nan 8.300 nan 0.000 0.551 26 G N -0.378 108.448 108.800 0.044 0.000 2.547 26 G HA2 0.465 4.422 3.960 -0.004 0.000 0.291 26 G HA3 0.465 4.422 3.960 -0.004 0.000 0.291 26 G C -1.218 173.671 174.900 -0.017 0.000 1.471 26 G CA -0.583 44.530 45.100 0.022 0.000 0.798 26 G HN 0.007 nan 8.290 nan 0.000 0.504 27 V N -1.024 118.870 119.914 -0.033 0.000 3.336 27 V HA 0.839 4.957 4.120 -0.004 0.000 0.304 27 V C 1.143 177.177 176.094 -0.100 0.000 1.073 27 V CA -0.196 62.070 62.300 -0.057 0.000 1.074 27 V CB 0.884 32.680 31.823 -0.046 0.000 1.161 27 V HN 2.032 nan 8.190 nan 0.000 0.460 28 A N 1.179 123.923 122.820 -0.128 0.000 2.498 28 A HA 0.472 4.790 4.320 -0.004 0.000 0.239 28 A C 1.133 178.614 177.584 -0.171 0.000 1.068 28 A CA 0.423 52.335 52.037 -0.207 0.000 0.766 28 A CB 0.045 18.936 19.000 -0.181 0.000 1.003 28 A HN 1.648 nan 8.150 nan 0.000 0.497 29 T N -0.472 113.947 114.554 -0.224 0.000 3.054 29 T HA 0.340 4.687 4.350 -0.004 0.000 0.255 29 T C 0.557 175.166 174.700 -0.152 0.000 1.035 29 T CA -0.066 61.939 62.100 -0.159 0.000 0.941 29 T CB -0.072 68.701 68.868 -0.158 0.000 1.026 29 T HN 0.635 nan 8.240 nan 0.000 0.533 30 R N 0.401 120.796 120.500 -0.176 0.000 2.795 30 R HA 0.700 5.038 4.340 -0.004 0.000 0.275 30 R C -0.413 175.893 176.300 0.010 0.000 0.981 30 R CA -0.789 55.247 56.100 -0.106 0.000 0.917 30 R CB 1.549 31.663 30.300 -0.309 0.000 1.202 30 R HN 0.249 nan 8.270 nan 0.000 0.469 31 K N 1.398 121.893 120.400 0.158 0.000 2.237 31 K HA 0.140 4.457 4.320 -0.004 0.000 0.270 31 K C 0.022 176.728 176.600 0.177 0.000 1.015 31 K CA -0.266 56.099 56.287 0.131 0.000 0.949 31 K CB -0.021 32.545 32.500 0.111 0.000 0.976 31 K HN 0.652 nan 8.250 nan 0.000 0.472 32 N N -0.469 118.293 118.700 0.104 0.000 2.305 32 N HA 0.239 4.976 4.740 -0.004 0.000 0.232 32 N C -0.345 175.254 175.510 0.148 0.000 1.274 32 N CA -0.021 53.099 53.050 0.116 0.000 0.870 32 N CB 0.319 38.851 38.487 0.076 0.000 1.105 32 N HN 0.586 nan 8.380 nan 0.000 0.436 33 L N 1.220 122.549 121.223 0.178 0.000 2.298 33 L HA 0.292 4.629 4.340 -0.004 0.000 0.284 33 L C -0.525 176.438 176.870 0.155 0.000 1.013 33 L CA -0.574 54.372 54.840 0.177 0.000 0.824 33 L CB 0.955 43.187 42.059 0.289 0.000 1.221 33 L HN 0.500 nan 8.230 nan 0.000 0.418 34 D N 6.708 127.178 120.400 0.117 0.000 2.450 34 D HA 0.044 4.682 4.640 -0.004 0.000 0.247 34 D C -1.795 174.610 176.300 0.174 0.000 1.162 34 D CA -1.026 53.047 54.000 0.121 0.000 0.879 34 D CB 1.873 42.725 40.800 0.087 0.000 1.163 34 D HN 0.435 nan 8.370 nan 0.000 0.472 35 P HA -0.139 nan 4.420 nan 0.000 0.216 35 P C 1.658 179.135 177.300 0.296 0.000 1.150 35 P CA 0.439 63.710 63.100 0.285 0.000 0.837 35 P CB 0.281 32.141 31.700 0.267 0.000 0.786 36 V N 0.115 120.162 119.914 0.222 0.000 2.343 36 V HA -0.233 3.884 4.120 -0.004 0.000 0.247 36 V C 2.530 178.735 176.094 0.185 0.000 1.051 36 V CA 1.875 64.267 62.300 0.154 0.000 1.036 36 V CB -1.084 30.834 31.823 0.159 0.000 0.654 36 V HN 0.188 nan 8.190 nan 0.000 0.451 37 E N 0.030 120.335 120.200 0.175 0.000 2.077 37 E HA -0.217 4.131 4.350 -0.004 0.000 0.193 37 E C 2.268 178.939 176.600 0.118 0.000 0.989 37 E CA 1.305 57.787 56.400 0.136 0.000 0.800 37 E CB -0.218 29.539 29.700 0.096 0.000 0.746 37 E HN 0.575 nan 8.360 nan 0.000 0.452 38 A N 0.406 123.345 122.820 0.198 0.000 1.877 38 A HA -0.166 4.151 4.320 -0.004 0.000 0.216 38 A C 2.413 180.072 177.584 0.125 0.000 1.186 38 A CA 1.633 53.833 52.037 0.272 0.000 0.620 38 A CB -0.816 18.386 19.000 0.336 0.000 0.822 38 A HN 0.217 nan 8.150 nan 0.000 0.443 39 V N -0.285 119.654 119.914 0.041 0.000 2.255 39 V HA -0.323 3.794 4.120 -0.004 0.000 0.247 39 V C 2.367 178.346 176.094 -0.193 0.000 1.051 39 V CA 2.578 64.800 62.300 -0.131 0.000 1.018 39 V CB -1.258 30.368 31.823 -0.329 0.000 0.641 39 V HN 0.747 nan 8.190 nan 0.000 0.445 40 H N -0.131 118.883 119.070 -0.094 0.000 2.293 40 H HA -0.171 4.382 4.556 -0.004 0.000 0.300 40 H C 2.362 177.580 175.328 -0.183 0.000 1.082 40 H CA 2.048 58.022 56.048 -0.123 0.000 1.308 40 H CB -0.147 29.545 29.762 -0.117 0.000 1.375 40 H HN 0.242 nan 8.280 nan 0.000 0.495 41 K N 0.611 120.902 120.400 -0.181 0.000 2.032 41 K HA -0.122 4.195 4.320 -0.004 0.000 0.209 41 K C 2.035 178.448 176.600 -0.313 0.000 1.048 41 K CA 1.033 57.036 56.287 -0.473 0.000 0.927 41 K CB -0.285 31.519 32.500 -1.159 0.000 0.712 41 K HN 0.153 nan 8.250 nan 0.000 0.441 42 L N -0.204 120.927 121.223 -0.154 0.000 1.970 42 L HA -0.244 4.093 4.340 -0.004 0.000 0.212 42 L C 2.482 179.337 176.870 -0.025 0.000 1.071 42 L CA 1.516 56.319 54.840 -0.062 0.000 0.751 42 L CB -0.763 41.309 42.059 0.021 0.000 0.889 42 L HN 0.302 nan 8.230 nan 0.000 0.432 43 A N 0.036 122.839 122.820 -0.027 0.000 1.892 43 A HA -0.276 4.041 4.320 -0.004 0.000 0.218 43 A C 2.108 179.691 177.584 -0.002 0.000 1.188 43 A CA 2.127 54.160 52.037 -0.007 0.000 0.631 43 A CB -0.619 18.355 19.000 -0.044 0.000 0.822 43 A HN 0.525 nan 8.150 nan 0.000 0.447 44 E N -0.194 119.984 120.200 -0.036 0.000 2.085 44 E HA -0.174 4.173 4.350 -0.004 0.000 0.194 44 E C 1.829 178.419 176.600 -0.017 0.000 0.994 44 E CA 1.301 57.678 56.400 -0.039 0.000 0.801 44 E CB -0.351 29.297 29.700 -0.087 0.000 0.743 44 E HN 0.645 nan 8.360 nan 0.000 0.453 45 L N -0.719 120.491 121.223 -0.022 0.000 2.362 45 L HA -0.041 4.297 4.340 -0.004 0.000 0.219 45 L C 1.605 178.533 176.870 0.096 0.000 1.134 45 L CA 0.847 55.702 54.840 0.025 0.000 0.807 45 L CB -0.142 41.919 42.059 0.003 0.000 0.927 45 L HN 0.447 nan 8.230 nan 0.000 0.447 46 G N -1.174 107.696 108.800 0.118 0.000 2.205 46 G HA2 -0.149 3.808 3.960 -0.004 0.000 0.180 46 G HA3 -0.149 3.808 3.960 -0.004 0.000 0.180 46 G C 0.350 175.408 174.900 0.262 0.000 1.004 46 G CA -0.199 45.007 45.100 0.176 0.000 0.670 46 G HN 0.435 nan 8.290 nan 0.000 0.496 47 A N -0.510 122.485 122.820 0.291 0.000 2.406 47 A HA 0.591 4.909 4.320 -0.004 0.000 0.243 47 A C 0.688 178.464 177.584 0.321 0.000 1.082 47 A CA 1.011 53.291 52.037 0.405 0.000 0.786 47 A CB 0.398 19.665 19.000 0.445 0.000 1.029 47 A HN 1.197 nan 8.150 nan 0.000 0.495 48 Y N 0.674 121.104 120.300 0.216 0.000 2.479 48 Y HA 0.416 4.963 4.550 -0.005 0.000 0.283 48 Y C 0.998 176.969 175.900 0.119 0.000 1.109 48 Y CA 0.855 59.041 58.100 0.144 0.000 1.239 48 Y CB 0.098 38.649 38.460 0.150 0.000 1.108 48 Y HN 0.864 nan 8.280 nan 0.000 0.548 49 G N -0.020 108.834 108.800 0.091 0.000 2.608 49 G HA2 0.454 4.412 3.960 -0.004 0.000 0.291 49 G HA3 0.454 4.412 3.960 -0.004 0.000 0.291 49 G C -2.205 172.824 174.900 0.215 0.000 1.425 49 G CA -0.530 44.584 45.100 0.023 0.000 0.787 49 G HN 0.144 nan 8.290 nan 0.000 0.484 50 I N 0.206 120.900 120.570 0.207 0.000 2.769 50 I HA 0.780 4.947 4.170 -0.004 0.000 0.298 50 I C -0.183 176.116 176.117 0.304 0.000 1.128 50 I CA -0.687 60.799 61.300 0.311 0.000 1.031 50 I CB 2.545 40.745 38.000 0.334 0.000 1.235 50 I HN 0.870 nan 8.210 nan 0.000 0.423 51 T N 2.869 117.606 114.554 0.305 0.000 2.916 51 T HA 0.814 5.161 4.350 -0.004 0.000 0.292 51 T C -0.828 174.092 174.700 0.368 0.000 1.064 51 T CA -0.539 61.657 62.100 0.161 0.000 1.011 51 T CB 1.871 70.754 68.868 0.024 0.000 1.152 51 T HN 0.582 nan 8.240 nan 0.000 0.510 52 F N -1.648 118.495 119.950 0.322 0.000 2.713 52 F HA 0.722 5.247 4.527 -0.004 0.000 0.311 52 F C -1.249 174.633 175.800 0.136 0.000 1.141 52 F CA -1.477 56.759 58.000 0.392 0.000 0.939 52 F CB 0.518 39.659 39.000 0.235 0.000 1.325 52 F HN 0.704 nan 8.300 nan 0.000 0.453 53 H N 0.954 120.247 119.070 0.372 0.000 2.472 53 H HA 0.260 4.813 4.556 -0.004 0.000 0.335 53 H C 0.473 175.995 175.328 0.324 0.000 1.136 53 H CA 0.052 56.173 56.048 0.121 0.000 1.264 53 H CB 1.058 30.811 29.762 -0.016 0.000 1.486 53 H HN 0.688 nan 8.280 nan 0.000 0.517 54 D N 1.583 122.194 120.400 0.352 0.000 2.106 54 D HA -0.250 4.387 4.640 -0.004 0.000 0.191 54 D C 0.623 177.041 176.300 0.196 0.000 0.997 54 D CA 1.739 55.910 54.000 0.286 0.000 0.834 54 D CB -0.568 40.350 40.800 0.197 0.000 0.956 54 D HN 0.657 nan 8.370 nan 0.000 0.448 55 N N 0.357 119.158 118.700 0.169 0.000 2.520 55 N HA -0.076 4.661 4.740 -0.004 0.000 0.185 55 N C 1.004 176.592 175.510 0.129 0.000 1.068 55 N CA 0.673 53.806 53.050 0.139 0.000 0.911 55 N CB 0.089 38.672 38.487 0.161 0.000 0.961 55 N HN 0.201 nan 8.380 nan 0.000 0.446 56 D N 0.599 121.109 120.400 0.184 0.000 2.117 56 D HA -0.106 4.532 4.640 -0.004 0.000 0.197 56 D C 1.786 178.133 176.300 0.078 0.000 0.987 56 D CA 0.873 55.006 54.000 0.222 0.000 0.829 56 D CB 0.040 41.092 40.800 0.421 0.000 0.961 56 D HN 0.200 nan 8.370 nan 0.000 0.460 57 L N -0.233 120.962 121.223 -0.047 0.000 2.269 57 L HA 0.239 4.576 4.340 -0.004 0.000 0.200 57 L C 0.355 177.144 176.870 -0.136 0.000 1.069 57 L CA 0.713 55.397 54.840 -0.260 0.000 0.804 57 L CB 0.287 41.899 42.059 -0.745 0.000 0.987 57 L HN -0.184 nan 8.230 nan 0.000 0.468 58 I N 1.028 121.558 120.570 -0.068 0.000 2.355 58 I HA 0.335 4.502 4.170 -0.004 0.000 0.288 58 I C -2.185 173.962 176.117 0.050 0.000 0.999 58 I CA -2.057 59.233 61.300 -0.017 0.000 1.163 58 I CB 1.079 39.068 38.000 -0.019 0.000 1.316 58 I HN -0.021 nan 8.210 nan 0.000 0.454 59 P HA -0.079 nan 4.420 nan 0.000 0.267 59 P C 0.487 177.891 177.300 0.173 0.000 1.195 59 P CA 0.162 63.333 63.100 0.118 0.000 0.773 59 P CB 0.505 32.261 31.700 0.092 0.000 0.837 60 F N 1.870 121.862 119.950 0.070 0.000 2.216 60 F HA -0.181 4.343 4.527 -0.004 0.000 0.300 60 F C 1.867 177.715 175.800 0.080 0.000 1.085 60 F CA 1.711 59.769 58.000 0.096 0.000 1.326 60 F CB 0.002 39.094 39.000 0.152 0.000 1.027 60 F HN 0.297 nan 8.300 nan 0.000 0.497 61 D N 0.699 121.256 120.400 0.262 0.000 2.289 61 D HA 0.012 4.649 4.640 -0.004 0.000 0.207 61 D C 0.823 177.165 176.300 0.069 0.000 0.966 61 D CA 0.646 54.741 54.000 0.158 0.000 0.868 61 D CB -0.300 40.595 40.800 0.158 0.000 0.943 61 D HN 0.170 nan 8.370 nan 0.000 0.514 62 A N 1.116 123.969 122.820 0.056 0.000 2.616 62 A HA 0.159 4.477 4.320 -0.004 0.000 0.234 62 A C 0.951 178.536 177.584 0.002 0.000 1.024 62 A CA 0.867 52.919 52.037 0.025 0.000 0.758 62 A CB -0.289 18.720 19.000 0.014 0.000 0.939 62 A HN 0.414 nan 8.150 nan 0.000 0.510 63 T N -0.477 114.079 114.554 0.005 0.000 2.788 63 T HA 0.566 4.914 4.350 -0.004 0.000 0.280 63 T C 1.400 176.094 174.700 -0.010 0.000 0.984 63 T CA 0.479 62.577 62.100 -0.004 0.000 0.972 63 T CB 0.779 69.648 68.868 0.002 0.000 1.039 63 T HN 1.094 nan 8.240 nan 0.000 0.530 64 E N 0.331 120.522 120.200 -0.014 0.000 2.077 64 E HA -0.003 4.344 4.350 -0.004 0.000 0.193 64 E C 2.500 179.098 176.600 -0.004 0.000 0.989 64 E CA 1.895 58.286 56.400 -0.014 0.000 0.800 64 E CB -1.376 28.315 29.700 -0.015 0.000 0.746 64 E HN 0.957 nan 8.360 nan 0.000 0.452 65 A N 0.493 123.314 122.820 0.000 0.000 1.883 65 A HA -0.196 4.121 4.320 -0.004 0.000 0.217 65 A C 2.223 179.811 177.584 0.007 0.000 1.186 65 A CA 1.965 54.005 52.037 0.005 0.000 0.624 65 A CB -0.412 18.592 19.000 0.006 0.000 0.822 65 A HN 0.564 nan 8.150 nan 0.000 0.444 66 E N -0.901 119.303 120.200 0.006 0.000 2.077 66 E HA -0.195 4.152 4.350 -0.004 0.000 0.193 66 E C 2.293 178.895 176.600 0.004 0.000 0.989 66 E CA 1.202 57.607 56.400 0.008 0.000 0.800 66 E CB -0.111 29.595 29.700 0.010 0.000 0.746 66 E HN 0.599 nan 8.360 nan 0.000 0.452 67 R N 0.629 121.128 120.500 -0.002 0.000 2.073 67 R HA -0.182 4.155 4.340 -0.004 0.000 0.234 67 R C 1.788 178.088 176.300 -0.001 0.000 1.134 67 R CA 1.629 57.724 56.100 -0.008 0.000 0.952 67 R CB 0.016 30.308 30.300 -0.014 0.000 0.850 67 R HN 0.049 nan 8.270 nan 0.000 0.433 68 E N 0.889 121.093 120.200 0.007 0.000 2.106 68 E HA -0.189 4.159 4.350 -0.004 0.000 0.192 68 E C 1.722 178.334 176.600 0.021 0.000 0.984 68 E CA 1.006 57.416 56.400 0.016 0.000 0.806 68 E CB -0.234 29.477 29.700 0.017 0.000 0.750 68 E HN 0.403 nan 8.360 nan 0.000 0.458 69 K N 0.973 121.384 120.400 0.018 0.000 2.001 69 K HA -0.159 4.158 4.320 -0.004 0.000 0.214 69 K C 2.248 178.867 176.600 0.031 0.000 1.050 69 K CA 1.565 57.867 56.287 0.024 0.000 0.934 69 K CB -0.309 32.204 32.500 0.021 0.000 0.718 69 K HN 0.026 nan 8.250 nan 0.000 0.443 70 I N 1.325 121.908 120.570 0.021 0.000 2.145 70 I HA -0.346 3.822 4.170 -0.004 0.000 0.244 70 I C 2.370 178.510 176.117 0.039 0.000 1.075 70 I CA 1.396 62.707 61.300 0.018 0.000 1.332 70 I CB -0.335 37.651 38.000 -0.023 0.000 1.033 70 I HN 0.245 nan 8.210 nan 0.000 0.410 71 L N 0.358 121.599 121.223 0.029 0.000 2.191 71 L HA -0.122 4.216 4.340 -0.004 0.000 0.212 71 L C 2.623 179.556 176.870 0.104 0.000 1.103 71 L CA 1.286 56.165 54.840 0.065 0.000 0.769 71 L CB -0.951 41.132 42.059 0.040 0.000 0.908 71 L HN 0.347 nan 8.230 nan 0.000 0.438 72 G N -0.237 108.607 108.800 0.074 0.000 2.414 72 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.215 72 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.215 72 G C 1.119 176.061 174.900 0.071 0.000 1.188 72 G CA 0.782 45.920 45.100 0.062 0.000 0.783 72 G HN 0.283 nan 8.290 nan 0.000 0.537 73 D N 0.134 120.583 120.400 0.082 0.000 2.117 73 D HA -0.089 4.548 4.640 -0.004 0.000 0.197 73 D C 2.025 178.392 176.300 0.112 0.000 0.987 73 D CA 0.487 54.539 54.000 0.087 0.000 0.829 73 D CB -0.399 40.456 40.800 0.092 0.000 0.961 73 D HN 0.235 nan 8.370 nan 0.000 0.460 74 F N 1.759 121.695 119.950 -0.024 0.000 2.075 74 F HA -0.160 4.364 4.527 -0.005 0.000 0.297 74 F C 1.959 177.739 175.800 -0.033 0.000 1.113 74 F CA 1.410 59.382 58.000 -0.046 0.000 1.218 74 F CB -0.583 38.360 39.000 -0.095 0.000 0.984 74 F HN -0.116 nan 8.300 nan 0.000 0.472 75 N N -0.529 118.237 118.700 0.110 0.000 2.223 75 N HA -0.226 4.511 4.740 -0.004 0.000 0.185 75 N C 1.712 177.190 175.510 -0.054 0.000 1.016 75 N CA 1.042 54.097 53.050 0.009 0.000 0.863 75 N CB -0.233 38.293 38.487 0.065 0.000 0.983 75 N HN 0.263 nan 8.380 nan 0.000 0.429 76 Q N 0.798 120.578 119.800 -0.033 0.000 2.084 76 Q HA 0.030 4.367 4.340 -0.004 0.000 0.202 76 Q C 1.899 177.852 176.000 -0.079 0.000 0.978 76 Q CA 1.669 57.454 55.803 -0.031 0.000 0.844 76 Q CB -0.358 28.384 28.738 0.007 0.000 0.898 76 Q HN 0.392 nan 8.270 nan 0.000 0.426 77 A N 0.045 122.770 122.820 -0.157 0.000 1.902 77 A HA -0.129 4.189 4.320 -0.004 0.000 0.217 77 A C 2.093 179.447 177.584 -0.384 0.000 1.181 77 A CA 1.425 53.271 52.037 -0.319 0.000 0.623 77 A CB -0.787 17.969 19.000 -0.407 0.000 0.818 77 A HN 0.441 nan 8.150 nan 0.000 0.443 78 L N -0.489 120.506 121.223 -0.380 0.000 2.017 78 L HA -0.222 4.115 4.340 -0.004 0.000 0.208 78 L C 3.209 179.969 176.870 -0.184 0.000 1.073 78 L CA 2.027 56.684 54.840 -0.304 0.000 0.745 78 L CB -0.864 41.032 42.059 -0.273 0.000 0.894 78 L HN 0.512 nan 8.230 nan 0.000 0.432 79 K N 0.112 120.432 120.400 -0.132 0.000 2.009 79 K HA -0.240 4.077 4.320 -0.004 0.000 0.210 79 K C 1.723 178.284 176.600 -0.064 0.000 1.049 79 K CA 2.178 58.419 56.287 -0.076 0.000 0.929 79 K CB -1.241 31.231 32.500 -0.046 0.000 0.714 79 K HN 0.332 nan 8.250 nan 0.000 0.440 80 D N 0.024 120.387 120.400 -0.062 0.000 2.149 80 D HA -0.128 4.509 4.640 -0.004 0.000 0.198 80 D C 2.203 178.486 176.300 -0.028 0.000 0.990 80 D CA 2.465 56.458 54.000 -0.011 0.000 0.839 80 D CB -0.274 40.574 40.800 0.080 0.000 0.948 80 D HN 0.707 nan 8.370 nan 0.000 0.460 81 T N -4.445 110.050 114.554 -0.099 0.000 3.040 81 T HA 0.343 4.690 4.350 -0.004 0.000 0.252 81 T C 1.758 176.410 174.700 -0.080 0.000 1.064 81 T CA 0.935 62.980 62.100 -0.093 0.000 1.110 81 T CB 0.688 69.443 68.868 -0.188 0.000 0.921 81 T HN 0.220 nan 8.240 nan 0.000 0.480 82 G N 1.447 110.188 108.800 -0.098 0.000 2.194 82 G HA2 -0.175 3.782 3.960 -0.004 0.000 0.236 82 G HA3 -0.175 3.782 3.960 -0.004 0.000 0.236 82 G C -0.012 174.807 174.900 -0.134 0.000 0.987 82 G CA 0.011 45.057 45.100 -0.090 0.000 0.635 82 G HN 0.661 nan 8.290 nan 0.000 0.520 83 L N 1.126 122.258 121.223 -0.151 0.000 2.461 83 L HA 0.373 4.710 4.340 -0.004 0.000 0.272 83 L C 1.037 177.790 176.870 -0.195 0.000 1.197 83 L CA -0.248 54.484 54.840 -0.181 0.000 0.836 83 L CB 0.319 42.304 42.059 -0.123 0.000 1.105 83 L HN 0.004 nan 8.230 nan 0.000 0.477 84 K N 1.676 121.901 120.400 -0.292 0.000 2.127 84 K HA 0.505 4.822 4.320 -0.004 0.000 0.240 84 K C -0.594 175.960 176.600 -0.077 0.000 1.024 84 K CA -0.666 55.486 56.287 -0.225 0.000 0.918 84 K CB 1.690 33.972 32.500 -0.363 0.000 1.108 84 K HN 0.281 nan 8.250 nan 0.000 0.485 85 V N 2.990 122.907 119.914 0.004 0.000 2.383 85 V HA 0.119 4.236 4.120 -0.004 0.000 0.261 85 V C -2.002 174.109 176.094 0.028 0.000 0.987 85 V CA -1.113 61.241 62.300 0.090 0.000 0.853 85 V CB 1.013 32.968 31.823 0.219 0.000 1.095 85 V HN 0.573 nan 8.190 nan 0.000 0.461 86 P HA 0.032 nan 4.420 nan 0.000 0.222 86 P C 0.373 177.664 177.300 -0.014 0.000 1.153 86 P CA 0.935 64.057 63.100 0.037 0.000 0.798 86 P CB 0.464 32.231 31.700 0.111 0.000 0.796 87 M N -0.172 119.370 119.600 -0.095 0.000 2.484 87 M HA 0.402 4.879 4.480 -0.004 0.000 0.289 87 M C -2.045 174.054 176.300 -0.335 0.000 1.206 87 M CA -0.963 54.197 55.300 -0.233 0.000 0.892 87 M CB 2.613 34.955 32.600 -0.429 0.000 1.712 87 M HN -0.408 nan 8.290 nan 0.000 0.462 88 V N 1.873 121.558 119.914 -0.382 0.000 2.962 88 V HA 0.857 4.974 4.120 -0.004 0.000 0.313 88 V C -0.374 175.324 176.094 -0.659 0.000 1.099 88 V CA -0.522 61.455 62.300 -0.539 0.000 0.971 88 V CB 1.999 33.571 31.823 -0.418 0.000 1.028 88 V HN 0.982 nan 8.190 nan 0.000 0.430 89 T N 1.212 115.397 114.554 -0.616 0.000 2.843 89 T HA 0.616 4.963 4.350 -0.004 0.000 0.302 89 T C -0.833 173.675 174.700 -0.320 0.000 1.232 89 T CA -0.211 61.478 62.100 -0.686 0.000 1.009 89 T CB 2.136 70.655 68.868 -0.583 0.000 1.254 89 T HN 0.794 nan 8.240 nan 0.000 0.504 90 T N 3.149 117.596 114.554 -0.177 0.000 2.888 90 T HA 0.474 4.821 4.350 -0.004 0.000 0.284 90 T C -0.276 174.441 174.700 0.028 0.000 1.017 90 T CA -0.801 61.301 62.100 0.004 0.000 1.022 90 T CB 1.049 69.935 68.868 0.030 0.000 1.013 90 T HN 0.549 nan 8.240 nan 0.000 0.465 91 N N 2.441 121.090 118.700 -0.084 0.000 2.406 91 N HA 0.213 4.950 4.740 -0.004 0.000 0.251 91 N C -0.514 174.669 175.510 -0.546 0.000 1.069 91 N CA -0.278 52.480 53.050 -0.487 0.000 0.947 91 N CB 0.269 38.424 38.487 -0.553 0.000 1.111 91 N HN 0.558 nan 8.380 nan 0.000 0.497 92 L N 4.562 125.394 121.223 -0.653 0.000 3.218 92 L HA 0.286 4.623 4.340 -0.004 0.000 0.279 92 L C 0.012 176.604 176.870 -0.463 0.000 1.287 92 L CA -0.191 54.066 54.840 -0.972 0.000 1.024 92 L CB -0.256 41.256 42.059 -0.913 0.000 1.409 92 L HN 0.484 nan 8.230 nan 0.000 0.580 93 F N -5.000 114.904 119.950 -0.077 0.000 2.897 93 F HA 0.285 4.809 4.527 -0.005 0.000 0.364 93 F C 1.640 177.522 175.800 0.137 0.000 0.940 93 F CA -0.159 57.861 58.000 0.034 0.000 1.106 93 F CB -0.259 38.711 39.000 -0.050 0.000 1.034 93 F HN -0.128 nan 8.300 nan 0.000 0.583 94 S N -0.679 114.960 115.700 -0.102 0.000 2.387 94 S HA -0.021 4.447 4.470 -0.004 0.000 0.221 94 S C 0.547 175.160 174.600 0.021 0.000 1.041 94 S CA 0.556 58.784 58.200 0.047 0.000 0.959 94 S CB -0.676 62.498 63.200 -0.044 0.000 0.843 94 S HN 0.526 nan 8.310 nan 0.000 0.488 95 H N 3.785 122.790 119.070 -0.107 0.000 2.928 95 H HA 0.087 4.640 4.556 -0.004 0.000 0.338 95 H C -1.860 173.343 175.328 -0.209 0.000 1.047 95 H CA -1.150 54.723 56.048 -0.292 0.000 1.435 95 H CB 0.745 30.113 29.762 -0.657 0.000 1.428 95 H HN -0.065 nan 8.280 nan 0.000 0.590 96 P HA -0.239 nan 4.420 nan 0.000 0.218 96 P C 1.567 178.855 177.300 -0.020 0.000 1.146 96 P CA 0.804 63.836 63.100 -0.112 0.000 0.820 96 P CB 0.091 31.676 31.700 -0.192 0.000 0.778 97 V N -1.361 118.560 119.914 0.011 0.000 2.469 97 V HA -0.193 3.924 4.120 -0.004 0.000 0.251 97 V C 1.321 177.281 176.094 -0.223 0.000 1.064 97 V CA 1.654 63.830 62.300 -0.207 0.000 1.066 97 V CB -1.015 30.520 31.823 -0.480 0.000 0.667 97 V HN -0.057 nan 8.190 nan 0.000 0.461 98 F N 1.319 121.338 119.950 0.115 0.000 2.696 98 F HA 0.217 4.741 4.527 -0.004 0.000 0.296 98 F C 1.899 177.722 175.800 0.037 0.000 1.181 98 F CA -0.113 57.930 58.000 0.072 0.000 1.411 98 F CB -0.887 38.142 39.000 0.047 0.000 1.014 98 F HN 0.304 nan 8.300 nan 0.000 0.512 99 K N -0.603 119.876 120.400 0.131 0.000 2.209 99 K HA -0.187 4.130 4.320 -0.004 0.000 0.204 99 K C 0.805 177.441 176.600 0.061 0.000 1.048 99 K CA 1.890 58.222 56.287 0.074 0.000 0.940 99 K CB -0.091 32.429 32.500 0.034 0.000 0.729 99 K HN 0.170 nan 8.250 nan 0.000 0.451 100 D N 0.200 120.650 120.400 0.082 0.000 2.431 100 D HA 0.195 4.832 4.640 -0.004 0.000 0.213 100 D C 0.076 176.418 176.300 0.070 0.000 1.130 100 D CA 0.604 54.641 54.000 0.060 0.000 0.834 100 D CB 1.005 41.848 40.800 0.071 0.000 0.985 100 D HN 0.445 nan 8.370 nan 0.000 0.504 101 G N -1.843 107.021 108.800 0.106 0.000 2.371 101 G HA2 0.275 4.232 3.960 -0.004 0.000 0.663 101 G HA3 0.275 4.232 3.960 -0.004 0.000 0.663 101 G C 0.449 175.462 174.900 0.188 0.000 1.311 101 G CA -0.308 44.841 45.100 0.082 0.000 0.985 101 G HN 0.273 nan 8.290 nan 0.000 0.566 102 G N -1.293 107.543 108.800 0.060 0.000 2.529 102 G HA2 0.447 4.404 3.960 -0.004 0.000 0.220 102 G HA3 0.447 4.404 3.960 -0.004 0.000 0.220 102 G C 1.378 176.424 174.900 0.242 0.000 1.976 102 G CA 1.011 46.144 45.100 0.055 0.000 0.789 102 G HN 0.521 nan 8.290 nan 0.000 0.695 103 F N 2.254 122.216 119.950 0.019 0.000 2.192 103 F HA -0.034 4.491 4.527 -0.004 0.000 0.301 103 F C 2.767 178.607 175.800 0.067 0.000 1.079 103 F CA 1.553 59.578 58.000 0.041 0.000 1.303 103 F CB -0.923 38.094 39.000 0.028 0.000 1.024 103 F HN 0.302 nan 8.300 nan 0.000 0.494 104 T N -4.109 110.608 114.554 0.272 0.000 3.228 104 T HA 0.217 4.564 4.350 -0.004 0.000 0.278 104 T C 0.551 175.367 174.700 0.195 0.000 1.014 104 T CA -0.149 62.084 62.100 0.222 0.000 0.904 104 T CB -0.280 68.762 68.868 0.291 0.000 1.110 104 T HN -0.015 nan 8.240 nan 0.000 0.541 105 S N 1.333 117.143 115.700 0.183 0.000 2.560 105 S HA 0.140 4.607 4.470 -0.004 0.000 0.284 105 S C 1.325 176.006 174.600 0.135 0.000 1.327 105 S CA -0.462 57.835 58.200 0.161 0.000 1.055 105 S CB 0.199 63.511 63.200 0.187 0.000 0.868 105 S HN 0.443 nan 8.310 nan 0.000 0.506 106 N N 2.529 121.297 118.700 0.113 0.000 2.188 106 N HA -0.058 4.679 4.740 -0.004 0.000 0.184 106 N C 0.262 175.822 175.510 0.082 0.000 1.018 106 N CA 0.660 53.766 53.050 0.093 0.000 0.858 106 N CB -0.302 38.234 38.487 0.082 0.000 0.989 106 N HN 0.690 nan 8.380 nan 0.000 0.426 107 D N 0.868 121.319 120.400 0.084 0.000 2.358 107 D HA -0.022 4.615 4.640 -0.004 0.000 0.258 107 D C 1.077 177.432 176.300 0.092 0.000 1.223 107 D CA 0.006 54.052 54.000 0.077 0.000 0.886 107 D CB 0.860 41.703 40.800 0.071 0.000 1.120 107 D HN 0.083 nan 8.370 nan 0.000 0.482 108 R N 2.317 122.861 120.500 0.075 0.000 2.092 108 R HA -0.150 4.187 4.340 -0.004 0.000 0.231 108 R C 2.124 178.478 176.300 0.090 0.000 1.119 108 R CA 1.608 57.753 56.100 0.075 0.000 0.970 108 R CB 0.029 30.360 30.300 0.053 0.000 0.864 108 R HN 0.514 nan 8.270 nan 0.000 0.440 109 S N 0.077 115.826 115.700 0.082 0.000 2.402 109 S HA -0.085 4.383 4.470 -0.004 0.000 0.229 109 S C 1.959 176.649 174.600 0.149 0.000 1.021 109 S CA 0.966 59.221 58.200 0.091 0.000 0.974 109 S CB -0.326 62.906 63.200 0.053 0.000 0.800 109 S HN 0.373 nan 8.310 nan 0.000 0.484 110 I N 1.327 121.996 120.570 0.165 0.000 2.500 110 I HA -0.057 4.110 4.170 -0.004 0.000 0.252 110 I C 2.966 179.276 176.117 0.321 0.000 1.142 110 I CA 0.705 62.162 61.300 0.262 0.000 1.451 110 I CB -0.349 37.779 38.000 0.213 0.000 1.093 110 I HN 0.232 nan 8.210 nan 0.000 0.430 111 R N 1.097 121.733 120.500 0.227 0.000 2.083 111 R HA -0.137 4.201 4.340 -0.004 0.000 0.237 111 R C 2.468 178.891 176.300 0.204 0.000 1.137 111 R CA 1.363 57.594 56.100 0.218 0.000 0.951 111 R CB -0.395 29.993 30.300 0.146 0.000 0.851 111 R HN 0.403 nan 8.270 nan 0.000 0.434 112 R N -0.117 120.485 120.500 0.170 0.000 2.073 112 R HA -0.148 4.190 4.340 -0.004 0.000 0.234 112 R C 2.233 178.649 176.300 0.193 0.000 1.134 112 R CA 1.586 57.770 56.100 0.139 0.000 0.952 112 R CB -0.571 29.799 30.300 0.116 0.000 0.850 112 R HN 0.185 nan 8.270 nan 0.000 0.433 113 F N 1.817 121.847 119.950 0.132 0.000 2.075 113 F HA -0.156 4.369 4.527 -0.004 0.000 0.297 113 F C 2.359 178.312 175.800 0.254 0.000 1.113 113 F CA 1.418 59.513 58.000 0.159 0.000 1.218 113 F CB -0.547 38.528 39.000 0.124 0.000 0.984 113 F HN -0.006 nan 8.300 nan 0.000 0.472 114 A N 0.389 123.329 122.820 0.201 0.000 1.908 114 A HA -0.178 4.139 4.320 -0.004 0.000 0.218 114 A C 2.133 179.779 177.584 0.104 0.000 1.181 114 A CA 1.813 53.902 52.037 0.087 0.000 0.627 114 A CB -1.323 17.799 19.000 0.204 0.000 0.818 114 A HN 0.524 nan 8.150 nan 0.000 0.445 115 L N -0.307 121.048 121.223 0.219 0.000 2.056 115 L HA -0.019 4.318 4.340 -0.004 0.000 0.207 115 L C 2.634 179.509 176.870 0.008 0.000 1.078 115 L CA 2.230 57.180 54.840 0.184 0.000 0.749 115 L CB -0.844 41.219 42.059 0.006 0.000 0.901 115 L HN 0.326 nan 8.230 nan 0.000 0.433 116 A N -0.862 121.933 122.820 -0.041 0.000 1.969 116 A HA -0.225 4.092 4.320 -0.004 0.000 0.218 116 A C 2.429 179.966 177.584 -0.079 0.000 1.169 116 A CA 1.701 53.678 52.037 -0.099 0.000 0.635 116 A CB -0.571 18.427 19.000 -0.003 0.000 0.810 116 A HN 0.496 nan 8.150 nan 0.000 0.445 117 K N -0.299 120.014 120.400 -0.145 0.000 2.097 117 K HA -0.088 4.229 4.320 -0.004 0.000 0.206 117 K C 1.790 178.385 176.600 -0.008 0.000 1.049 117 K CA 1.516 57.725 56.287 -0.129 0.000 0.933 117 K CB -0.214 32.090 32.500 -0.326 0.000 0.717 117 K HN 0.244 nan 8.250 nan 0.000 0.442 118 V N 1.557 121.475 119.914 0.007 0.000 2.307 118 V HA -0.245 3.872 4.120 -0.004 0.000 0.245 118 V C 2.245 178.304 176.094 -0.058 0.000 1.045 118 V CA 1.591 63.942 62.300 0.084 0.000 1.024 118 V CB -0.321 31.634 31.823 0.219 0.000 0.651 118 V HN 0.307 nan 8.190 nan 0.000 0.449 119 L N -0.781 120.333 121.223 -0.182 0.000 2.042 119 L HA -0.236 4.101 4.340 -0.004 0.000 0.210 119 L C 2.455 179.145 176.870 -0.299 0.000 1.076 119 L CA 1.982 56.585 54.840 -0.395 0.000 0.749 119 L CB -0.864 40.806 42.059 -0.649 0.000 0.893 119 L HN 0.423 nan 8.230 nan 0.000 0.432 120 H N -1.225 117.789 119.070 -0.093 0.000 2.421 120 H HA -0.143 4.410 4.556 -0.004 0.000 0.298 120 H C 2.082 177.436 175.328 0.042 0.000 1.087 120 H CA 1.347 57.385 56.048 -0.017 0.000 1.330 120 H CB 0.086 29.832 29.762 -0.026 0.000 1.388 120 H HN 0.250 nan 8.280 nan 0.000 0.526 121 N N 0.338 119.143 118.700 0.174 0.000 2.331 121 N HA -0.058 4.679 4.740 -0.004 0.000 0.180 121 N C 1.561 177.198 175.510 0.211 0.000 1.019 121 N CA 0.519 53.708 53.050 0.232 0.000 0.881 121 N CB 0.015 38.694 38.487 0.320 0.000 0.972 121 N HN 0.327 nan 8.380 nan 0.000 0.435 122 I N 0.221 120.776 120.570 -0.025 0.000 2.252 122 I HA -0.220 3.947 4.170 -0.004 0.000 0.245 122 I C 1.328 177.434 176.117 -0.018 0.000 1.102 122 I CA 0.967 62.168 61.300 -0.166 0.000 1.385 122 I CB -0.211 37.693 38.000 -0.160 0.000 1.064 122 I HN 0.118 nan 8.210 nan 0.000 0.414 123 D N 0.827 121.299 120.400 0.121 0.000 2.084 123 D HA -0.189 4.449 4.640 -0.004 0.000 0.194 123 D C 2.025 178.310 176.300 -0.026 0.000 0.990 123 D CA 1.177 55.222 54.000 0.076 0.000 0.826 123 D CB -0.417 40.523 40.800 0.233 0.000 0.971 123 D HN 0.170 nan 8.370 nan 0.000 0.453 124 L N 1.035 122.303 121.223 0.076 0.000 2.042 124 L HA -0.126 4.211 4.340 -0.004 0.000 0.210 124 L C 2.144 179.059 176.870 0.075 0.000 1.076 124 L CA 1.998 56.899 54.840 0.103 0.000 0.749 124 L CB -0.790 41.373 42.059 0.173 0.000 0.893 124 L HN -0.016 nan 8.230 nan 0.000 0.432 125 A N -0.262 122.603 122.820 0.074 0.000 1.865 125 A HA -0.192 4.125 4.320 -0.004 0.000 0.217 125 A C 2.489 180.034 177.584 -0.064 0.000 1.191 125 A CA 2.349 54.420 52.037 0.056 0.000 0.623 125 A CB -1.392 17.733 19.000 0.209 0.000 0.826 125 A HN 0.633 nan 8.150 nan 0.000 0.444 126 A N -0.387 122.275 122.820 -0.264 0.000 1.865 126 A HA -0.251 4.067 4.320 -0.004 0.000 0.217 126 A C 2.072 179.531 177.584 -0.210 0.000 1.191 126 A CA 2.048 53.827 52.037 -0.430 0.000 0.623 126 A CB -0.785 17.446 19.000 -1.281 0.000 0.826 126 A HN 0.704 nan 8.150 nan 0.000 0.444 127 E N -0.769 119.343 120.200 -0.147 0.000 2.097 127 E HA -0.230 4.117 4.350 -0.004 0.000 0.196 127 E C 1.801 178.417 176.600 0.026 0.000 1.000 127 E CA 1.687 58.071 56.400 -0.027 0.000 0.804 127 E CB -0.184 29.526 29.700 0.018 0.000 0.740 127 E HN 0.568 nan 8.360 nan 0.000 0.454 128 M N -0.956 118.681 119.600 0.062 0.000 2.619 128 M HA 0.074 4.551 4.480 -0.004 0.000 0.251 128 M C 1.510 177.846 176.300 0.059 0.000 1.106 128 M CA 1.164 56.531 55.300 0.110 0.000 1.086 128 M CB 0.358 33.084 32.600 0.210 0.000 1.465 128 M HN 0.414 nan 8.290 nan 0.000 0.506 129 G N 0.986 109.796 108.800 0.017 0.000 2.143 129 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.249 129 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.249 129 G C 0.284 175.188 174.900 0.005 0.000 0.981 129 G CA 0.197 45.301 45.100 0.006 0.000 0.665 129 G HN 0.746 nan 8.290 nan 0.000 0.528 130 A N 0.030 122.852 122.820 0.004 0.000 2.462 130 A HA 0.602 4.919 4.320 -0.004 0.000 0.243 130 A C 1.226 178.818 177.584 0.013 0.000 1.076 130 A CA 0.820 52.857 52.037 -0.001 0.000 0.773 130 A CB 0.296 19.283 19.000 -0.021 0.000 1.010 130 A HN 0.450 nan 8.150 nan 0.000 0.493 131 E N 0.978 121.190 120.200 0.020 0.000 2.431 131 E HA 0.052 4.399 4.350 -0.004 0.000 0.200 131 E C -0.347 176.288 176.600 0.059 0.000 0.995 131 E CA 0.581 56.997 56.400 0.028 0.000 0.915 131 E CB 0.272 29.976 29.700 0.007 0.000 0.930 131 E HN 0.628 nan 8.360 nan 0.000 0.496 132 T N 1.089 115.678 114.554 0.059 0.000 2.861 132 T HA 0.420 4.767 4.350 -0.004 0.000 0.287 132 T C -1.188 173.552 174.700 0.068 0.000 1.003 132 T CA -0.583 61.568 62.100 0.085 0.000 0.977 132 T CB 1.417 70.295 68.868 0.017 0.000 0.996 132 T HN -0.026 nan 8.240 nan 0.000 0.448 133 F N 3.527 123.474 119.950 -0.004 0.000 2.375 133 F HA 0.604 5.128 4.527 -0.004 0.000 0.361 133 F C -0.492 175.295 175.800 -0.022 0.000 1.117 133 F CA -0.753 57.231 58.000 -0.026 0.000 1.037 133 F CB 0.639 39.657 39.000 0.030 0.000 1.192 133 F HN 0.301 nan 8.300 nan 0.000 0.452 134 V N 7.052 126.680 119.914 -0.476 0.000 2.686 134 V HA 0.329 4.446 4.120 -0.004 0.000 0.295 134 V C 0.073 175.986 176.094 -0.301 0.000 1.057 134 V CA -0.467 61.664 62.300 -0.281 0.000 1.012 134 V CB 1.741 33.395 31.823 -0.282 0.000 1.006 134 V HN 0.725 nan 8.190 nan 0.000 0.477 135 M N 4.476 124.046 119.600 -0.051 0.000 2.022 135 M HA 0.276 4.753 4.480 -0.004 0.000 0.298 135 M C -1.608 174.750 176.300 0.096 0.000 0.909 135 M CA -0.203 55.103 55.300 0.011 0.000 0.914 135 M CB 1.510 34.166 32.600 0.094 0.000 1.486 135 M HN 0.794 nan 8.290 nan 0.000 0.415 136 W N 3.974 125.217 121.300 -0.095 0.000 2.278 136 W HA 0.607 5.265 4.660 -0.005 0.000 0.317 136 W C 0.198 176.658 176.519 -0.098 0.000 1.030 136 W CA -0.880 56.420 57.345 -0.075 0.000 1.334 136 W CB 1.167 30.578 29.460 -0.080 0.000 1.215 136 W HN 0.693 nan 8.180 nan 0.000 0.405 137 G N 3.951 112.438 108.800 -0.522 0.000 3.316 137 G HA2 0.261 4.219 3.960 -0.004 0.000 0.255 137 G HA3 0.261 4.219 3.960 -0.004 0.000 0.255 137 G C 0.972 175.261 174.900 -1.019 0.000 0.880 137 G CA 0.054 44.791 45.100 -0.606 0.000 1.956 137 G HN 0.848 nan 8.290 nan 0.000 0.634 138 G N 0.947 108.690 108.800 -1.761 0.000 2.448 138 G HA2 -0.141 3.816 3.960 -0.004 0.000 0.219 138 G HA3 -0.141 3.816 3.960 -0.004 0.000 0.219 138 G C 1.645 176.059 174.900 -0.809 0.000 1.127 138 G CA 0.090 44.025 45.100 -1.942 0.000 0.766 138 G HN 0.439 nan 8.290 nan 0.000 0.552 139 R N 0.336 120.536 120.500 -0.501 0.000 2.397 139 R HA 0.117 4.454 4.340 -0.004 0.000 0.241 139 R C -0.323 175.821 176.300 -0.260 0.000 0.914 139 R CA -0.026 55.913 56.100 -0.269 0.000 1.071 139 R CB 0.487 30.735 30.300 -0.087 0.000 1.116 139 R HN 0.275 nan 8.270 nan 0.000 0.524 140 E N 1.514 121.521 120.200 -0.322 0.000 2.003 140 E HA 0.388 4.735 4.350 -0.004 0.000 0.279 140 E C 0.620 176.808 176.600 -0.687 0.000 1.132 140 E CA -0.036 56.199 56.400 -0.274 0.000 0.888 140 E CB 0.890 30.532 29.700 -0.097 0.000 1.056 140 E HN 0.354 nan 8.360 nan 0.000 0.399 141 G N 1.143 109.431 108.800 -0.853 0.000 2.399 141 G HA2 0.395 4.353 3.960 -0.004 0.000 0.256 141 G HA3 0.395 4.353 3.960 -0.004 0.000 0.256 141 G C -1.054 173.473 174.900 -0.621 0.000 1.236 141 G CA -0.023 44.328 45.100 -1.249 0.000 0.914 141 G HN 0.665 nan 8.290 nan 0.000 0.482 142 S N -1.698 113.738 115.700 -0.440 0.000 2.587 142 S HA 0.659 5.126 4.470 -0.004 0.000 0.269 142 S C -0.167 174.259 174.600 -0.291 0.000 1.154 142 S CA -0.049 58.001 58.200 -0.250 0.000 0.824 142 S CB 2.130 65.257 63.200 -0.122 0.000 1.118 142 S HN 0.523 nan 8.310 nan 0.000 0.462 143 E N -0.470 119.485 120.200 -0.408 0.000 2.251 143 E HA 0.310 4.657 4.350 -0.004 0.000 0.194 143 E C -0.866 175.260 176.600 -0.791 0.000 0.964 143 E CA 0.818 56.801 56.400 -0.695 0.000 0.868 143 E CB 0.050 29.152 29.700 -0.997 0.000 0.828 143 E HN 0.621 nan 8.360 nan 0.000 0.481 144 Y N 0.371 120.660 120.300 -0.017 0.000 2.429 144 Y HA 0.273 4.820 4.550 -0.004 0.000 0.342 144 Y C 0.712 176.619 175.900 0.012 0.000 1.004 144 Y CA -1.350 56.750 58.100 -0.001 0.000 1.075 144 Y CB 1.210 39.672 38.460 0.003 0.000 1.214 144 Y HN -0.180 nan 8.280 nan 0.000 0.455 145 D N 1.745 122.236 120.400 0.152 0.000 2.264 145 D HA -0.056 4.582 4.640 -0.004 0.000 0.208 145 D C 1.853 178.222 176.300 0.114 0.000 0.966 145 D CA 1.213 55.277 54.000 0.107 0.000 0.864 145 D CB -0.110 40.739 40.800 0.082 0.000 0.933 145 D HN 0.919 nan 8.370 nan 0.000 0.499 146 G N -0.070 108.804 108.800 0.125 0.000 3.042 146 G HA2 -0.049 3.909 3.960 -0.004 0.000 0.212 146 G HA3 -0.049 3.909 3.960 -0.004 0.000 0.212 146 G C 1.550 176.511 174.900 0.101 0.000 1.166 146 G CA -0.107 45.050 45.100 0.095 0.000 0.767 146 G HN 0.104 nan 8.290 nan 0.000 0.546 147 S N 0.096 115.876 115.700 0.133 0.000 2.419 147 S HA 0.050 4.517 4.470 -0.004 0.000 0.233 147 S C 0.971 175.643 174.600 0.119 0.000 1.016 147 S CA 0.901 59.182 58.200 0.134 0.000 0.974 147 S CB 0.062 63.359 63.200 0.161 0.000 0.786 147 S HN 0.204 nan 8.310 nan 0.000 0.492 148 K N 1.226 121.703 120.400 0.130 0.000 2.435 148 K HA 0.280 4.597 4.320 -0.004 0.000 0.251 148 K C -1.403 175.255 176.600 0.096 0.000 0.954 148 K CA -0.661 55.709 56.287 0.139 0.000 0.820 148 K CB 1.396 34.046 32.500 0.249 0.000 1.292 148 K HN -0.064 nan 8.250 nan 0.000 0.436 149 D N 3.157 123.597 120.400 0.067 0.000 2.396 149 D HA 0.150 4.787 4.640 -0.004 0.000 0.225 149 D C 0.969 177.267 176.300 -0.003 0.000 1.121 149 D CA -0.247 53.772 54.000 0.032 0.000 0.853 149 D CB 0.766 41.580 40.800 0.022 0.000 1.043 149 D HN 0.407 nan 8.370 nan 0.000 0.500 150 L N 3.392 124.610 121.223 -0.008 0.000 2.046 150 L HA -0.173 4.165 4.340 -0.004 0.000 0.208 150 L C 2.516 179.310 176.870 -0.127 0.000 1.077 150 L CA 1.449 56.240 54.840 -0.081 0.000 0.747 150 L CB -0.402 41.648 42.059 -0.015 0.000 0.896 150 L HN 0.476 nan 8.230 nan 0.000 0.432 151 A N 0.048 122.830 122.820 -0.063 0.000 1.877 151 A HA -0.159 4.158 4.320 -0.004 0.000 0.216 151 A C 2.517 180.068 177.584 -0.054 0.000 1.186 151 A CA 1.756 53.764 52.037 -0.049 0.000 0.620 151 A CB -0.733 18.255 19.000 -0.019 0.000 0.822 151 A HN 0.399 nan 8.150 nan 0.000 0.443 152 A N -0.316 122.478 122.820 -0.042 0.000 1.969 152 A HA 0.221 4.539 4.320 -0.004 0.000 0.218 152 A C 2.444 179.999 177.584 -0.049 0.000 1.169 152 A CA 1.850 53.871 52.037 -0.027 0.000 0.635 152 A CB -0.868 18.130 19.000 -0.004 0.000 0.810 152 A HN 0.998 nan 8.150 nan 0.000 0.445 153 A N 0.074 122.820 122.820 -0.124 0.000 1.877 153 A HA -0.061 4.256 4.320 -0.004 0.000 0.216 153 A C 2.130 179.573 177.584 -0.236 0.000 1.186 153 A CA 1.543 53.447 52.037 -0.223 0.000 0.620 153 A CB -0.624 18.081 19.000 -0.491 0.000 0.822 153 A HN 0.480 nan 8.150 nan 0.000 0.443 154 L N -0.569 120.514 121.223 -0.233 0.000 2.093 154 L HA -0.161 4.176 4.340 -0.004 0.000 0.208 154 L C 2.021 178.948 176.870 0.095 0.000 1.085 154 L CA 1.234 56.045 54.840 -0.048 0.000 0.755 154 L CB -0.697 41.357 42.059 -0.008 0.000 0.904 154 L HN 0.275 nan 8.230 nan 0.000 0.435 155 D N -0.011 120.410 120.400 0.035 0.000 2.117 155 D HA -0.132 4.506 4.640 -0.004 0.000 0.197 155 D C 2.398 178.723 176.300 0.042 0.000 0.987 155 D CA 0.934 54.956 54.000 0.037 0.000 0.829 155 D CB -0.113 40.692 40.800 0.007 0.000 0.961 155 D HN 0.158 nan 8.370 nan 0.000 0.460 156 R N 0.010 120.530 120.500 0.032 0.000 2.092 156 R HA -0.029 4.309 4.340 -0.004 0.000 0.231 156 R C 2.173 178.510 176.300 0.063 0.000 1.119 156 R CA 0.441 56.561 56.100 0.033 0.000 0.970 156 R CB -0.688 29.641 30.300 0.047 0.000 0.864 156 R HN 0.248 nan 8.270 nan 0.000 0.440 157 M N 0.783 120.456 119.600 0.121 0.000 2.132 157 M HA -0.095 4.382 4.480 -0.004 0.000 0.263 157 M C 2.258 178.763 176.300 0.342 0.000 1.065 157 M CA 1.611 57.041 55.300 0.218 0.000 1.122 157 M CB -0.277 32.352 32.600 0.047 0.000 1.365 157 M HN -0.069 nan 8.290 nan 0.000 0.411 158 R N -0.357 120.376 120.500 0.387 0.000 2.083 158 R HA -0.217 4.120 4.340 -0.004 0.000 0.237 158 R C 2.261 178.586 176.300 0.043 0.000 1.137 158 R CA 2.166 58.388 56.100 0.203 0.000 0.951 158 R CB -0.426 29.887 30.300 0.021 0.000 0.851 158 R HN 0.603 nan 8.270 nan 0.000 0.434 159 E N -1.077 119.113 120.200 -0.016 0.000 2.058 159 E HA -0.176 4.171 4.350 -0.004 0.000 0.194 159 E C 1.811 178.284 176.600 -0.212 0.000 0.997 159 E CA 1.482 57.828 56.400 -0.090 0.000 0.801 159 E CB -0.293 29.354 29.700 -0.089 0.000 0.746 159 E HN 0.533 nan 8.360 nan 0.000 0.450 160 G N 0.384 108.926 108.800 -0.430 0.000 2.480 160 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.216 160 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.216 160 G C 1.659 176.244 174.900 -0.526 0.000 1.200 160 G CA 1.206 45.682 45.100 -1.040 0.000 0.782 160 G HN 0.250 nan 8.290 nan 0.000 0.554 161 V N 1.169 121.022 119.914 -0.101 0.000 2.343 161 V HA -0.133 3.984 4.120 -0.004 0.000 0.247 161 V C 2.445 178.600 176.094 0.101 0.000 1.051 161 V CA 2.115 64.515 62.300 0.166 0.000 1.036 161 V CB -0.415 31.615 31.823 0.346 0.000 0.654 161 V HN 0.229 nan 8.190 nan 0.000 0.451 162 D N -0.363 120.077 120.400 0.065 0.000 2.224 162 D HA -0.079 4.559 4.640 -0.004 0.000 0.205 162 D C 2.277 178.636 176.300 0.098 0.000 0.965 162 D CA 1.294 55.380 54.000 0.144 0.000 0.852 162 D CB -0.005 40.859 40.800 0.107 0.000 0.947 162 D HN 0.408 nan 8.370 nan 0.000 0.494 163 T N 0.091 114.636 114.554 -0.015 0.000 2.732 163 T HA -0.046 4.301 4.350 -0.004 0.000 0.261 163 T C 2.013 176.694 174.700 -0.031 0.000 1.040 163 T CA 1.322 63.395 62.100 -0.045 0.000 1.145 163 T CB -0.248 68.553 68.868 -0.112 0.000 0.866 163 T HN 0.141 nan 8.240 nan 0.000 0.427 164 A N 1.650 124.454 122.820 -0.026 0.000 1.908 164 A HA 0.047 4.365 4.320 -0.004 0.000 0.218 164 A C 2.624 180.231 177.584 0.037 0.000 1.181 164 A CA 2.055 54.103 52.037 0.018 0.000 0.627 164 A CB -1.189 17.853 19.000 0.069 0.000 0.818 164 A HN 0.510 nan 8.150 nan 0.000 0.445 165 A N -0.556 122.275 122.820 0.018 0.000 1.858 165 A HA 0.104 4.422 4.320 -0.004 0.000 0.216 165 A C 2.480 179.931 177.584 -0.222 0.000 1.190 165 A CA 2.054 54.068 52.037 -0.038 0.000 0.617 165 A CB -1.514 17.508 19.000 0.037 0.000 0.827 165 A HN 0.799 nan 8.150 nan 0.000 0.443 166 G N -1.842 106.740 108.800 -0.364 0.000 2.440 166 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.218 166 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.218 166 G C 1.562 176.353 174.900 -0.182 0.000 1.154 166 G CA 1.342 46.171 45.100 -0.452 0.000 0.767 166 G HN 0.567 nan 8.290 nan 0.000 0.552 167 Y N 1.306 121.489 120.300 -0.196 0.000 2.145 167 Y HA -0.101 4.446 4.550 -0.004 0.000 0.286 167 Y C 2.632 178.417 175.900 -0.193 0.000 1.145 167 Y CA 1.387 59.383 58.100 -0.173 0.000 1.148 167 Y CB -0.302 38.074 38.460 -0.139 0.000 0.981 167 Y HN 0.192 nan 8.280 nan 0.000 0.507 168 I N 0.300 120.779 120.570 -0.151 0.000 2.118 168 I HA -0.410 3.758 4.170 -0.004 0.000 0.241 168 I C 2.410 178.364 176.117 -0.272 0.000 1.070 168 I CA 2.013 63.204 61.300 -0.182 0.000 1.327 168 I CB -0.463 37.536 38.000 -0.001 0.000 1.034 168 I HN 0.174 nan 8.210 nan 0.000 0.405 169 K N 0.348 120.616 120.400 -0.219 0.000 2.032 169 K HA -0.220 4.098 4.320 -0.004 0.000 0.209 169 K C 1.825 178.275 176.600 -0.250 0.000 1.048 169 K CA 1.814 57.980 56.287 -0.201 0.000 0.927 169 K CB -0.300 32.087 32.500 -0.187 0.000 0.712 169 K HN 0.263 nan 8.250 nan 0.000 0.441 170 D N 0.697 120.923 120.400 -0.290 0.000 2.123 170 D HA -0.136 4.501 4.640 -0.004 0.000 0.196 170 D C 1.676 177.736 176.300 -0.400 0.000 0.992 170 D CA 1.184 55.011 54.000 -0.288 0.000 0.833 170 D CB 0.069 40.731 40.800 -0.229 0.000 0.954 170 D HN 0.039 nan 8.370 nan 0.000 0.455 171 K N -0.464 119.537 120.400 -0.665 0.000 2.365 171 K HA 0.118 4.435 4.320 -0.004 0.000 0.197 171 K C 1.155 177.372 176.600 -0.639 0.000 1.042 171 K CA 0.631 56.408 56.287 -0.850 0.000 0.987 171 K CB 0.097 31.519 32.500 -1.797 0.000 0.779 171 K HN 0.183 nan 8.250 nan 0.000 0.484 172 G N 2.198 110.732 108.800 -0.443 0.000 2.295 172 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.287 172 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.287 172 G C -0.453 174.395 174.900 -0.086 0.000 1.055 172 G CA 0.008 44.979 45.100 -0.214 0.000 0.922 172 G HN 0.104 nan 8.290 nan 0.000 0.503 173 Y N -0.490 119.736 120.300 -0.123 0.000 2.326 173 Y HA 0.377 4.924 4.550 -0.004 0.000 0.333 173 Y C 0.992 176.857 175.900 -0.057 0.000 1.240 173 Y CA -1.519 56.530 58.100 -0.084 0.000 1.365 173 Y CB 0.792 39.194 38.460 -0.098 0.000 1.289 173 Y HN 0.268 nan 8.280 nan 0.000 0.548 174 N N 2.918 121.698 118.700 0.134 0.000 3.229 174 N HA 0.288 5.025 4.740 -0.004 0.000 0.275 174 N C -1.772 173.774 175.510 0.059 0.000 1.225 174 N CA 0.132 53.218 53.050 0.060 0.000 1.119 174 N CB -0.663 37.846 38.487 0.036 0.000 1.392 174 N HN 0.582 nan 8.380 nan 0.000 0.520 175 L N 1.238 122.510 121.223 0.082 0.000 2.422 175 L HA 0.569 4.906 4.340 -0.004 0.000 0.264 175 L C -0.071 176.870 176.870 0.118 0.000 0.984 175 L CA -0.877 54.024 54.840 0.102 0.000 0.819 175 L CB 2.418 44.553 42.059 0.127 0.000 1.330 175 L HN 0.176 nan 8.230 nan 0.000 0.410 176 R N 2.348 122.943 120.500 0.159 0.000 2.670 176 R HA 0.664 5.001 4.340 -0.004 0.000 0.289 176 R C -1.104 175.402 176.300 0.344 0.000 0.965 176 R CA -0.823 55.433 56.100 0.260 0.000 0.899 176 R CB 2.606 33.036 30.300 0.217 0.000 1.173 176 R HN 0.463 nan 8.270 nan 0.000 0.456 177 I N 1.710 122.496 120.570 0.361 0.000 2.396 177 I HA 0.394 4.562 4.170 -0.004 0.000 0.292 177 I C -0.005 176.261 176.117 0.248 0.000 0.999 177 I CA -0.327 61.169 61.300 0.327 0.000 1.310 177 I CB 1.762 39.939 38.000 0.295 0.000 1.404 177 I HN 0.575 nan 8.210 nan 0.000 0.496 178 A N 7.561 130.493 122.820 0.187 0.000 2.335 178 A HA 0.706 5.024 4.320 -0.004 0.000 0.304 178 A C -0.707 176.930 177.584 0.088 0.000 1.118 178 A CA -0.555 51.537 52.037 0.092 0.000 0.757 178 A CB 0.740 19.824 19.000 0.140 0.000 1.188 178 A HN 0.649 nan 8.150 nan 0.000 0.460 179 L N 1.569 122.842 121.223 0.083 0.000 2.350 179 L HA 0.449 4.786 4.340 -0.004 0.000 0.275 179 L C 0.544 177.495 176.870 0.135 0.000 1.099 179 L CA -0.219 54.692 54.840 0.117 0.000 0.808 179 L CB 1.229 43.368 42.059 0.132 0.000 1.149 179 L HN 0.839 nan 8.230 nan 0.000 0.442 180 E N 4.654 124.966 120.200 0.187 0.000 2.141 180 E HA 0.376 4.723 4.350 -0.004 0.000 0.259 180 E C -2.512 174.306 176.600 0.364 0.000 0.883 180 E CA -1.928 54.631 56.400 0.266 0.000 0.744 180 E CB 1.603 31.472 29.700 0.282 0.000 1.150 180 E HN 0.264 nan 8.360 nan 0.000 0.420 181 P HA 0.253 nan 4.420 nan 0.000 0.278 181 P C -1.380 176.113 177.300 0.322 0.000 1.238 181 P CA -0.472 62.780 63.100 0.254 0.000 0.794 181 P CB 0.870 32.691 31.700 0.201 0.000 0.955 182 K N 2.740 123.229 120.400 0.149 0.000 2.561 182 K HA 0.285 4.602 4.320 -0.004 0.000 0.254 182 K C -2.427 174.141 176.600 -0.053 0.000 0.942 182 K CA -1.753 54.504 56.287 -0.049 0.000 0.818 182 K CB 2.166 34.601 32.500 -0.110 0.000 1.306 182 K HN 0.083 nan 8.250 nan 0.000 0.435 183 P HA -0.094 nan 4.420 nan 0.000 0.218 183 P C -0.541 176.701 177.300 -0.097 0.000 1.152 183 P CA 0.898 63.957 63.100 -0.069 0.000 0.826 183 P CB 0.073 31.753 31.700 -0.033 0.000 0.790 184 N N -1.678 116.966 118.700 -0.094 0.000 3.106 184 N HA 0.090 4.827 4.740 -0.004 0.000 0.253 184 N C -1.315 174.154 175.510 -0.068 0.000 1.506 184 N CA -0.578 52.415 53.050 -0.095 0.000 0.876 184 N CB 1.214 39.655 38.487 -0.077 0.000 1.452 184 N HN -0.146 nan 8.380 nan 0.000 0.542 185 E N -0.107 120.061 120.200 -0.054 0.000 7.284 185 E HA -0.104 4.244 4.350 -0.004 0.000 0.335 185 E C -2.055 174.571 176.600 0.042 0.000 0.856 185 E CA -0.138 56.256 56.400 -0.010 0.000 1.267 185 E CB 0.224 29.936 29.700 0.019 0.000 0.931 185 E HN 0.559 nan 8.360 nan 0.000 0.275 186 P HA -0.022 nan 4.420 nan 0.000 0.236 186 P C 0.143 177.390 177.300 -0.087 0.000 1.177 186 P CA 0.673 63.756 63.100 -0.029 0.000 0.773 186 P CB 0.289 31.984 31.700 -0.009 0.000 0.878 187 R N -0.480 119.934 120.500 -0.144 0.000 2.596 187 R HA 0.424 4.762 4.340 -0.004 0.000 0.267 187 R C 1.880 178.077 176.300 -0.172 0.000 1.026 187 R CA -0.176 55.812 56.100 -0.187 0.000 1.087 187 R CB -0.648 29.491 30.300 -0.269 0.000 1.132 187 R HN -0.038 nan 8.270 nan 0.000 0.531 188 G N 0.397 109.078 108.800 -0.198 0.000 2.421 188 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.216 188 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.216 188 G C -0.128 174.672 174.900 -0.166 0.000 1.171 188 G CA 0.798 45.791 45.100 -0.177 0.000 0.775 188 G HN 0.465 nan 8.290 nan 0.000 0.543 189 D N -0.191 120.084 120.400 -0.209 0.000 2.696 189 D HA 0.420 5.057 4.640 -0.004 0.000 0.251 189 D C -0.547 175.562 176.300 -0.320 0.000 1.188 189 D CA -0.306 53.571 54.000 -0.205 0.000 0.876 189 D CB 2.172 42.877 40.800 -0.158 0.000 1.334 189 D HN 0.062 nan 8.370 nan 0.000 0.540 190 I N 2.013 122.413 120.570 -0.284 0.000 2.385 190 I HA 0.260 4.428 4.170 -0.004 0.000 0.294 190 I C 0.224 176.189 176.117 -0.253 0.000 0.988 190 I CA -0.730 60.358 61.300 -0.354 0.000 1.265 190 I CB 0.748 38.587 38.000 -0.268 0.000 1.388 190 I HN 0.090 nan 8.210 nan 0.000 0.480 191 F N 5.271 125.118 119.950 -0.170 0.000 2.506 191 F HA 0.222 4.747 4.527 -0.004 0.000 0.351 191 F C 0.902 176.590 175.800 -0.187 0.000 1.136 191 F CA -0.686 57.212 58.000 -0.169 0.000 1.298 191 F CB 0.026 38.929 39.000 -0.161 0.000 1.145 191 F HN 0.282 nan 8.300 nan 0.000 0.593 192 L N 2.103 123.342 121.223 0.027 0.000 3.632 192 L HA -0.197 4.140 4.340 -0.004 0.000 0.510 192 L C -1.708 175.144 176.870 -0.029 0.000 1.299 192 L CA -0.373 54.471 54.840 0.006 0.000 0.829 192 L CB -1.347 40.681 42.059 -0.051 0.000 1.559 192 L HN 0.483 nan 8.230 nan 0.000 0.857 193 P HA -0.088 nan 4.420 nan 0.000 0.223 193 P C 0.817 178.110 177.300 -0.012 0.000 1.151 193 P CA 1.868 64.885 63.100 -0.139 0.000 0.787 193 P CB 0.264 31.811 31.700 -0.256 0.000 0.788 194 T N -5.131 109.488 114.554 0.109 0.000 2.742 194 T HA 0.360 4.708 4.350 -0.004 0.000 0.282 194 T C 1.130 175.980 174.700 0.250 0.000 1.025 194 T CA -0.645 61.592 62.100 0.228 0.000 1.020 194 T CB 1.145 70.178 68.868 0.276 0.000 1.317 194 T HN -0.284 nan 8.240 nan 0.000 0.538 195 V N 1.182 121.219 119.914 0.206 0.000 2.295 195 V HA 0.012 4.130 4.120 -0.004 0.000 0.246 195 V C 2.944 179.123 176.094 0.142 0.000 1.049 195 V CA 2.624 65.019 62.300 0.160 0.000 1.024 195 V CB -1.523 30.372 31.823 0.120 0.000 0.648 195 V HN 1.086 nan 8.190 nan 0.000 0.447 196 G N -0.771 108.099 108.800 0.117 0.000 2.491 196 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.218 196 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.218 196 G C 1.277 176.173 174.900 -0.007 0.000 1.180 196 G CA 1.452 46.561 45.100 0.016 0.000 0.774 196 G HN 0.640 nan 8.290 nan 0.000 0.562 197 H N 0.237 119.360 119.070 0.088 0.000 2.321 197 H HA 0.025 4.578 4.556 -0.004 0.000 0.300 197 H C 2.840 178.243 175.328 0.125 0.000 1.087 197 H CA 1.317 57.422 56.048 0.096 0.000 1.319 197 H CB -0.620 29.188 29.762 0.076 0.000 1.379 197 H HN 0.368 nan 8.280 nan 0.000 0.501 198 G N 0.638 109.583 108.800 0.243 0.000 2.459 198 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.217 198 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.217 198 G C 1.698 176.717 174.900 0.198 0.000 1.183 198 G CA 1.030 46.249 45.100 0.198 0.000 0.776 198 G HN 0.287 nan 8.290 nan 0.000 0.552 199 L N 0.581 121.887 121.223 0.139 0.000 2.046 199 L HA -0.092 4.245 4.340 -0.004 0.000 0.208 199 L C 3.454 180.383 176.870 0.099 0.000 1.077 199 L CA 1.123 56.023 54.840 0.100 0.000 0.747 199 L CB -0.416 41.694 42.059 0.085 0.000 0.896 199 L HN 0.340 nan 8.230 nan 0.000 0.432 200 A N -0.234 122.649 122.820 0.105 0.000 1.877 200 A HA -0.278 4.040 4.320 -0.004 0.000 0.216 200 A C 2.160 179.818 177.584 0.123 0.000 1.186 200 A CA 1.558 53.647 52.037 0.086 0.000 0.620 200 A CB -0.914 18.117 19.000 0.051 0.000 0.822 200 A HN 0.389 nan 8.150 nan 0.000 0.443 201 F N 0.901 120.873 119.950 0.037 0.000 2.091 201 F HA -0.226 4.299 4.527 -0.003 0.000 0.299 201 F C 1.965 177.781 175.800 0.027 0.000 1.103 201 F CA 1.921 59.943 58.000 0.037 0.000 1.228 201 F CB -0.352 38.685 39.000 0.062 0.000 0.984 201 F HN 0.197 nan 8.300 nan 0.000 0.477 202 I N 0.325 120.931 120.570 0.061 0.000 2.248 202 I HA -0.299 3.869 4.170 -0.004 0.000 0.248 202 I C 1.964 178.003 176.117 -0.130 0.000 1.107 202 I CA 1.324 62.586 61.300 -0.063 0.000 1.373 202 I CB -0.575 37.438 38.000 0.022 0.000 1.055 202 I HN 0.140 nan 8.210 nan 0.000 0.418 203 E N 0.448 120.594 120.200 -0.090 0.000 2.472 203 E HA -0.148 4.199 4.350 -0.004 0.000 0.200 203 E C 1.647 178.171 176.600 -0.126 0.000 1.046 203 E CA 0.715 57.066 56.400 -0.083 0.000 0.871 203 E CB -0.101 29.575 29.700 -0.039 0.000 0.806 203 E HN 0.554 nan 8.360 nan 0.000 0.533 204 Q N -0.439 119.236 119.800 -0.209 0.000 2.247 204 Q HA 0.225 4.563 4.340 -0.004 0.000 0.211 204 Q C 0.667 176.502 176.000 -0.274 0.000 0.861 204 Q CA -0.073 55.597 55.803 -0.222 0.000 0.949 204 Q CB 0.854 29.453 28.738 -0.233 0.000 1.115 204 Q HN 0.258 nan 8.270 nan 0.000 0.507 205 L N 0.574 121.618 121.223 -0.298 0.000 2.421 205 L HA 0.178 4.516 4.340 -0.004 0.000 0.263 205 L C 1.803 178.548 176.870 -0.208 0.000 1.122 205 L CA -0.180 54.502 54.840 -0.262 0.000 0.804 205 L CB 0.788 42.718 42.059 -0.215 0.000 1.150 205 L HN 0.072 nan 8.230 nan 0.000 0.457 206 E N 0.197 120.248 120.200 -0.248 0.000 2.051 206 E HA -0.118 4.229 4.350 -0.004 0.000 0.189 206 E C 0.708 177.014 176.600 -0.490 0.000 0.979 206 E CA 0.759 56.926 56.400 -0.389 0.000 0.803 206 E CB 0.299 29.690 29.700 -0.515 0.000 0.761 206 E HN 0.554 nan 8.360 nan 0.000 0.451 207 H N -0.566 118.482 119.070 -0.037 0.000 2.605 207 H HA 0.168 4.722 4.556 -0.005 0.000 0.308 207 H C 1.313 176.643 175.328 0.005 0.000 1.080 207 H CA 0.446 56.488 56.048 -0.010 0.000 1.119 207 H CB 0.259 30.024 29.762 0.005 0.000 1.479 207 H HN 0.267 nan 8.280 nan 0.000 0.537 208 G N 1.345 110.164 108.800 0.031 0.000 2.485 208 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.221 208 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.221 208 G C 1.573 176.519 174.900 0.077 0.000 1.115 208 G CA 0.946 46.060 45.100 0.024 0.000 0.751 208 G HN 0.533 nan 8.290 nan 0.000 0.567 209 D N 1.561 122.019 120.400 0.096 0.000 2.149 209 D HA -0.195 4.442 4.640 -0.004 0.000 0.198 209 D C 2.260 178.682 176.300 0.202 0.000 0.990 209 D CA 1.368 55.444 54.000 0.126 0.000 0.839 209 D CB -0.448 40.407 40.800 0.092 0.000 0.948 209 D HN 0.611 nan 8.370 nan 0.000 0.460 210 I N -1.605 119.089 120.570 0.206 0.000 3.904 210 I HA 0.244 4.412 4.170 -0.004 0.000 0.333 210 I C -0.406 175.935 176.117 0.373 0.000 1.361 210 I CA -0.623 60.840 61.300 0.273 0.000 1.116 210 I CB 0.615 38.717 38.000 0.170 0.000 1.028 210 I HN -0.293 nan 8.210 nan 0.000 0.398 211 V N 1.907 121.971 119.914 0.250 0.000 2.417 211 V HA 0.876 4.994 4.120 -0.004 0.000 0.291 211 V C 0.609 176.519 176.094 -0.306 0.000 1.024 211 V CA -0.169 62.178 62.300 0.078 0.000 0.861 211 V CB 0.849 32.728 31.823 0.092 0.000 0.985 211 V HN 0.441 nan 8.190 nan 0.000 0.436 212 G N 3.587 111.940 108.800 -0.744 0.000 3.021 212 G HA2 0.764 4.721 3.960 -0.004 0.000 0.290 212 G HA3 0.764 4.721 3.960 -0.004 0.000 0.290 212 G C -1.427 173.156 174.900 -0.528 0.000 1.291 212 G CA -0.724 43.602 45.100 -1.291 0.000 0.834 212 G HN 0.506 nan 8.290 nan 0.000 0.564 213 L N -0.477 120.546 121.223 -0.334 0.000 2.286 213 L HA 0.553 4.891 4.340 -0.004 0.000 0.265 213 L C -0.849 176.056 176.870 0.058 0.000 1.012 213 L CA -0.895 53.913 54.840 -0.054 0.000 0.818 213 L CB 2.335 44.396 42.059 0.003 0.000 1.337 213 L HN 0.599 nan 8.230 nan 0.000 0.438 214 N N 1.056 119.822 118.700 0.109 0.000 2.752 214 N HA 0.321 5.058 4.740 -0.004 0.000 0.260 214 N C -2.758 172.844 175.510 0.154 0.000 1.562 214 N CA -1.281 51.865 53.050 0.160 0.000 0.788 214 N CB 1.029 39.610 38.487 0.156 0.000 1.192 214 N HN 0.110 nan 8.380 nan 0.000 0.503 215 P HA 0.104 nan 4.420 nan 0.000 0.269 215 P C -0.916 176.521 177.300 0.228 0.000 1.215 215 P CA 0.150 63.385 63.100 0.226 0.000 0.780 215 P CB 0.710 32.541 31.700 0.217 0.000 0.898 216 E N 0.685 120.953 120.200 0.113 0.000 2.224 216 E HA 0.208 4.555 4.350 -0.004 0.000 0.265 216 E C 0.385 176.716 176.600 -0.448 0.000 0.878 216 E CA -0.447 55.813 56.400 -0.232 0.000 0.759 216 E CB 0.847 30.128 29.700 -0.699 0.000 1.164 216 E HN 0.278 nan 8.360 nan 0.000 0.414 217 T N 2.830 116.814 114.554 -0.951 0.000 2.564 217 T HA -0.261 4.086 4.350 -0.004 0.000 0.264 217 T C 1.623 175.975 174.700 -0.581 0.000 1.100 217 T CA 1.826 63.089 62.100 -1.395 0.000 1.171 217 T CB -0.580 67.788 68.868 -0.833 0.000 0.863 217 T HN 0.741 nan 8.240 nan 0.000 0.430 218 G N 0.612 109.202 108.800 -0.350 0.000 2.442 218 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.219 218 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.219 218 G C 1.228 176.132 174.900 0.006 0.000 1.141 218 G CA 1.082 46.087 45.100 -0.157 0.000 0.763 218 G HN 0.705 nan 8.290 nan 0.000 0.554 219 H N 0.081 119.090 119.070 -0.102 0.000 2.326 219 H HA -0.010 4.543 4.556 -0.004 0.000 0.301 219 H C 2.580 177.921 175.328 0.021 0.000 1.081 219 H CA 0.877 56.909 56.048 -0.027 0.000 1.334 219 H CB 0.262 30.032 29.762 0.013 0.000 1.385 219 H HN 0.259 nan 8.280 nan 0.000 0.504 220 E N 1.250 121.564 120.200 0.189 0.000 2.106 220 E HA -0.151 4.196 4.350 -0.004 0.000 0.192 220 E C 2.091 178.763 176.600 0.120 0.000 0.984 220 E CA 0.784 57.303 56.400 0.198 0.000 0.806 220 E CB -0.218 29.686 29.700 0.339 0.000 0.750 220 E HN 0.643 nan 8.360 nan 0.000 0.458 221 Q N -0.059 119.779 119.800 0.064 0.000 2.364 221 Q HA -0.003 4.334 4.340 -0.004 0.000 0.209 221 Q C 1.984 177.988 176.000 0.008 0.000 0.977 221 Q CA 0.792 56.607 55.803 0.021 0.000 0.885 221 Q CB -0.220 28.504 28.738 -0.024 0.000 0.941 221 Q HN 0.276 nan 8.270 nan 0.000 0.464 222 M N -0.581 119.030 119.600 0.018 0.000 2.557 222 M HA -0.025 4.453 4.480 -0.004 0.000 0.259 222 M C 1.519 177.825 176.300 0.010 0.000 1.086 222 M CA 0.753 56.054 55.300 0.002 0.000 1.096 222 M CB 0.311 32.910 32.600 -0.000 0.000 1.424 222 M HN 0.150 nan 8.290 nan 0.000 0.488 223 A N -0.757 122.080 122.820 0.028 0.000 2.430 223 A HA 0.521 4.839 4.320 -0.004 0.000 0.243 223 A C 1.506 179.105 177.584 0.026 0.000 1.254 223 A CA 0.442 52.496 52.037 0.029 0.000 0.914 223 A CB -0.279 18.750 19.000 0.049 0.000 0.998 223 A HN 0.548 nan 8.150 nan 0.000 0.515 224 G N -0.563 108.248 108.800 0.018 0.000 2.148 224 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.254 224 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.254 224 G C 0.162 175.066 174.900 0.007 0.000 0.981 224 G CA 0.500 45.604 45.100 0.007 0.000 0.670 224 G HN 0.459 nan 8.290 nan 0.000 0.528 225 L N 0.004 121.246 121.223 0.031 0.000 2.456 225 L HA 0.365 4.702 4.340 -0.004 0.000 0.257 225 L C 0.826 177.714 176.870 0.030 0.000 1.162 225 L CA -0.937 53.922 54.840 0.032 0.000 0.808 225 L CB 0.552 42.657 42.059 0.077 0.000 1.136 225 L HN 0.117 nan 8.230 nan 0.000 0.466 226 N N 0.799 119.479 118.700 -0.033 0.000 2.401 226 N HA -0.010 4.728 4.740 -0.004 0.000 0.255 226 N C 0.494 176.062 175.510 0.097 0.000 1.110 226 N CA 0.007 53.014 53.050 -0.071 0.000 0.949 226 N CB 0.692 38.903 38.487 -0.461 0.000 1.110 226 N HN 0.513 nan 8.380 nan 0.000 0.490 227 F N 3.742 123.705 119.950 0.022 0.000 2.134 227 F HA -0.137 4.387 4.527 -0.004 0.000 0.299 227 F C 2.002 177.857 175.800 0.092 0.000 1.097 227 F CA 1.466 59.503 58.000 0.061 0.000 1.264 227 F CB -0.286 38.752 39.000 0.063 0.000 1.001 227 F HN 0.428 nan 8.300 nan 0.000 0.479 228 T N -0.704 113.882 114.554 0.053 0.000 2.746 228 T HA -0.211 4.136 4.350 -0.004 0.000 0.267 228 T C 1.812 176.539 174.700 0.046 0.000 1.039 228 T CA 1.794 63.898 62.100 0.007 0.000 1.142 228 T CB -0.734 68.223 68.868 0.148 0.000 0.866 228 T HN 0.483 nan 8.240 nan 0.000 0.444 229 H N 0.434 119.463 119.070 -0.069 0.000 2.290 229 H HA -0.086 4.467 4.556 -0.004 0.000 0.298 229 H C 2.746 178.029 175.328 -0.076 0.000 1.087 229 H CA 1.071 57.080 56.048 -0.065 0.000 1.291 229 H CB -0.490 29.238 29.762 -0.058 0.000 1.369 229 H HN 0.446 nan 8.280 nan 0.000 0.492 230 G N 1.530 110.354 108.800 0.039 0.000 2.433 230 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.216 230 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.216 230 G C 1.827 176.662 174.900 -0.108 0.000 1.186 230 G CA 1.256 46.342 45.100 -0.023 0.000 0.779 230 G HN 0.526 nan 8.290 nan 0.000 0.543 231 I N -0.628 119.760 120.570 -0.303 0.000 2.361 231 I HA 0.086 4.254 4.170 -0.004 0.000 0.251 231 I C 2.860 178.938 176.117 -0.066 0.000 1.133 231 I CA 1.372 62.506 61.300 -0.278 0.000 1.413 231 I CB -0.501 37.175 38.000 -0.540 0.000 1.073 231 I HN 0.156 nan 8.210 nan 0.000 0.424 232 A N 1.046 123.866 122.820 -0.000 0.000 1.873 232 A HA -0.335 3.982 4.320 -0.004 0.000 0.218 232 A C 2.501 180.202 177.584 0.195 0.000 1.193 232 A CA 2.463 54.614 52.037 0.189 0.000 0.629 232 A CB -1.067 18.020 19.000 0.146 0.000 0.826 232 A HN 0.682 nan 8.150 nan 0.000 0.447 233 Q N -0.904 118.946 119.800 0.084 0.000 2.124 233 Q HA -0.118 4.219 4.340 -0.004 0.000 0.202 233 Q C 2.227 178.356 176.000 0.216 0.000 0.977 233 Q CA 1.499 57.373 55.803 0.119 0.000 0.850 233 Q CB -0.328 28.430 28.738 0.033 0.000 0.901 233 Q HN 0.646 nan 8.270 nan 0.000 0.429 234 A N 0.906 123.809 122.820 0.139 0.000 1.858 234 A HA -0.179 4.138 4.320 -0.004 0.000 0.216 234 A C 2.040 179.735 177.584 0.185 0.000 1.190 234 A CA 1.071 53.186 52.037 0.130 0.000 0.617 234 A CB -0.856 18.181 19.000 0.063 0.000 0.827 234 A HN 0.498 nan 8.150 nan 0.000 0.443 235 L N -1.983 119.369 121.223 0.214 0.000 2.012 235 L HA -0.213 4.124 4.340 -0.004 0.000 0.210 235 L C 2.510 179.566 176.870 0.310 0.000 1.073 235 L CA 2.192 57.200 54.840 0.280 0.000 0.748 235 L CB -0.419 41.833 42.059 0.323 0.000 0.891 235 L HN 0.811 nan 8.230 nan 0.000 0.431 236 W N 0.605 121.969 121.300 0.107 0.000 2.338 236 W HA -0.268 4.390 4.660 -0.003 0.000 0.304 236 W C 2.198 178.730 176.519 0.022 0.000 1.212 236 W CA 1.908 59.256 57.345 0.005 0.000 1.264 236 W CB -0.127 29.277 29.460 -0.093 0.000 1.142 236 W HN 0.160 nan 8.180 nan 0.000 0.512 237 A N 0.072 122.999 122.820 0.179 0.000 2.235 237 A HA -0.046 4.271 4.320 -0.004 0.000 0.208 237 A C 1.020 178.599 177.584 -0.008 0.000 1.172 237 A CA 1.144 53.157 52.037 -0.039 0.000 0.786 237 A CB -0.821 18.233 19.000 0.091 0.000 0.804 237 A HN 0.491 nan 8.150 nan 0.000 0.479 238 E N -1.309 118.935 120.200 0.073 0.000 2.340 238 E HA -0.195 4.153 4.350 -0.004 0.000 0.240 238 E C -0.326 176.423 176.600 0.248 0.000 1.154 238 E CA 0.698 57.181 56.400 0.138 0.000 0.717 238 E CB -0.754 28.966 29.700 0.033 0.000 1.250 238 E HN 0.382 nan 8.360 nan 0.000 0.386 239 K N 0.276 120.809 120.400 0.222 0.000 2.501 239 K HA 0.159 4.476 4.320 -0.004 0.000 0.204 239 K C -0.002 176.684 176.600 0.143 0.000 1.067 239 K CA -0.334 56.032 56.287 0.132 0.000 1.060 239 K CB 0.491 32.982 32.500 -0.015 0.000 0.873 239 K HN 0.244 nan 8.250 nan 0.000 0.540 240 L N 1.968 123.372 121.223 0.301 0.000 2.358 240 L HA 0.275 4.613 4.340 -0.004 0.000 0.274 240 L C 0.175 177.370 176.870 0.541 0.000 1.136 240 L CA 0.062 55.065 54.840 0.270 0.000 0.970 240 L CB -0.365 41.777 42.059 0.137 0.000 1.314 240 L HN -0.117 nan 8.230 nan 0.000 0.427 241 F N 2.381 122.464 119.950 0.223 0.000 2.473 241 F HA 0.220 4.744 4.527 -0.005 0.000 0.294 241 F C 1.247 177.290 175.800 0.405 0.000 1.103 241 F CA 0.107 58.273 58.000 0.275 0.000 1.442 241 F CB -0.461 38.656 39.000 0.195 0.000 1.097 241 F HN 0.551 nan 8.300 nan 0.000 0.547 242 H N -1.683 117.616 119.070 0.382 0.000 2.948 242 H HA 0.515 5.068 4.556 -0.004 0.000 0.315 242 H C -1.449 173.909 175.328 0.050 0.000 1.360 242 H CA -0.787 55.420 56.048 0.265 0.000 1.125 242 H CB 2.082 31.949 29.762 0.176 0.000 1.844 242 H HN -0.047 nan 8.280 nan 0.000 0.529 243 I N 1.505 121.993 120.570 -0.137 0.000 2.827 243 I HA 0.201 4.369 4.170 -0.004 0.000 0.298 243 I C -1.520 174.595 176.117 -0.003 0.000 1.235 243 I CA -0.610 60.639 61.300 -0.085 0.000 1.021 243 I CB 2.274 40.092 38.000 -0.304 0.000 1.259 243 I HN 0.445 nan 8.210 nan 0.000 0.427 244 D N 7.107 127.535 120.400 0.046 0.000 2.408 244 D HA 0.527 5.164 4.640 -0.004 0.000 0.243 244 D C -0.993 175.227 176.300 -0.133 0.000 1.075 244 D CA 0.061 54.060 54.000 -0.002 0.000 0.832 244 D CB 1.996 42.808 40.800 0.021 0.000 1.162 244 D HN 0.285 nan 8.370 nan 0.000 0.515 245 L N 3.252 124.344 121.223 -0.219 0.000 2.307 245 L HA 0.572 4.909 4.340 -0.004 0.000 0.284 245 L C 0.296 177.193 176.870 0.044 0.000 1.023 245 L CA -0.724 53.998 54.840 -0.197 0.000 0.810 245 L CB 0.949 42.663 42.059 -0.574 0.000 1.231 245 L HN 0.403 nan 8.230 nan 0.000 0.423 246 N N 1.408 120.186 118.700 0.130 0.000 3.387 246 N HA 0.551 5.288 4.740 -0.004 0.000 0.294 246 N C -1.085 174.465 175.510 0.067 0.000 1.519 246 N CA -0.570 52.541 53.050 0.102 0.000 0.875 246 N CB 1.200 39.692 38.487 0.008 0.000 1.657 246 N HN 0.509 nan 8.380 nan 0.000 0.527 247 G N -1.265 107.523 108.800 -0.020 0.000 2.542 247 G HA2 0.557 4.514 3.960 -0.004 0.000 0.311 247 G HA3 0.557 4.514 3.960 -0.004 0.000 0.311 247 G C -1.694 173.156 174.900 -0.083 0.000 1.298 247 G CA -0.291 44.773 45.100 -0.061 0.000 0.973 247 G HN 0.637 nan 8.290 nan 0.000 0.487 248 Q N 0.416 120.158 119.800 -0.096 0.000 2.271 248 Q HA 0.427 4.764 4.340 -0.004 0.000 0.268 248 Q C -0.674 175.267 176.000 -0.099 0.000 1.021 248 Q CA -0.533 55.200 55.803 -0.117 0.000 0.802 248 Q CB 1.410 30.075 28.738 -0.122 0.000 1.282 248 Q HN 0.531 nan 8.270 nan 0.000 0.431 249 R N 2.835 123.270 120.500 -0.108 0.000 2.522 249 R HA 0.664 5.001 4.340 -0.004 0.000 0.290 249 R C -0.065 176.187 176.300 -0.080 0.000 1.216 249 R CA 0.146 56.200 56.100 -0.077 0.000 1.250 249 R CB 0.522 30.787 30.300 -0.057 0.000 1.143 249 R HN 0.945 nan 8.270 nan 0.000 0.553 250 G N 1.935 110.693 108.800 -0.069 0.000 2.710 250 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.668 250 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.668 250 G C -0.384 174.476 174.900 -0.068 0.000 1.320 250 G CA -1.069 43.998 45.100 -0.056 0.000 0.860 250 G HN 0.444 nan 8.290 nan 0.000 0.538 251 I N 2.191 122.735 120.570 -0.043 0.000 2.294 251 I HA 0.435 4.603 4.170 -0.004 0.000 0.295 251 I C 0.843 176.943 176.117 -0.029 0.000 1.098 251 I CA 0.260 61.540 61.300 -0.034 0.000 1.277 251 I CB 0.205 38.197 38.000 -0.014 0.000 1.434 251 I HN 0.809 nan 8.210 nan 0.000 0.498 252 K N 5.050 125.419 120.400 -0.052 0.000 2.522 252 K HA 0.316 4.634 4.320 -0.004 0.000 0.270 252 K C -0.910 175.665 176.600 -0.042 0.000 0.926 252 K CA -1.034 55.246 56.287 -0.012 0.000 0.730 252 K CB 0.517 32.989 32.500 -0.048 0.000 1.418 252 K HN 0.192 nan 8.250 nan 0.000 0.337 253 Y N 0.615 120.918 120.300 0.004 0.000 2.511 253 Y HA 0.181 4.728 4.550 -0.004 0.000 0.347 253 Y C 0.087 175.980 175.900 -0.011 0.000 1.257 253 Y CA -0.542 57.559 58.100 0.001 0.000 1.469 253 Y CB -0.013 38.460 38.460 0.022 0.000 1.353 253 Y HN 0.629 nan 8.280 nan 0.000 0.617 254 D N 2.190 122.568 120.400 -0.037 0.000 2.368 254 D HA -0.015 4.623 4.640 -0.004 0.000 0.268 254 D C 0.403 176.598 176.300 -0.176 0.000 1.298 254 D CA 0.390 54.329 54.000 -0.102 0.000 0.938 254 D CB 0.733 41.516 40.800 -0.028 0.000 1.101 254 D HN 0.721 nan 8.370 nan 0.000 0.509 255 Q N 2.251 121.848 119.800 -0.337 0.000 2.187 255 Q HA -0.050 4.288 4.340 -0.004 0.000 0.199 255 Q C -0.031 175.885 176.000 -0.140 0.000 0.957 255 Q CA 0.521 56.161 55.803 -0.271 0.000 0.857 255 Q CB 0.217 28.773 28.738 -0.304 0.000 0.929 255 Q HN 0.571 nan 8.270 nan 0.000 0.453 256 D N 0.669 120.989 120.400 -0.133 0.000 2.699 256 D HA -0.157 4.481 4.640 -0.004 0.000 0.239 256 D C -0.635 175.648 176.300 -0.028 0.000 1.136 256 D CA 0.680 54.618 54.000 -0.105 0.000 0.668 256 D CB -1.359 39.330 40.800 -0.185 0.000 1.060 256 D HN 0.230 nan 8.370 nan 0.000 0.429 257 L N -1.076 120.141 121.223 -0.009 0.000 2.482 257 L HA 0.339 4.676 4.340 -0.004 0.000 0.242 257 L C 1.476 178.357 176.870 0.019 0.000 1.210 257 L CA -0.948 53.914 54.840 0.036 0.000 0.819 257 L CB 0.262 42.337 42.059 0.026 0.000 1.203 257 L HN -0.200 nan 8.230 nan 0.000 0.495 258 V N 0.430 120.259 119.914 -0.141 0.000 2.999 258 V HA -0.124 3.994 4.120 -0.004 0.000 0.307 258 V C 0.152 176.044 176.094 -0.337 0.000 1.084 258 V CA -0.014 62.007 62.300 -0.467 0.000 1.155 258 V CB 0.546 31.800 31.823 -0.949 0.000 0.975 258 V HN 0.385 nan 8.190 nan 0.000 0.490 259 F N 3.606 123.295 119.950 -0.436 0.000 2.578 259 F HA 0.480 5.005 4.527 -0.004 0.000 0.381 259 F C 1.170 176.864 175.800 -0.176 0.000 1.069 259 F CA 0.824 58.699 58.000 -0.209 0.000 1.231 259 F CB 0.196 39.156 39.000 -0.066 0.000 1.086 259 F HN 0.757 nan 8.300 nan 0.000 0.564 260 G N 4.409 112.820 108.800 -0.647 0.000 2.213 260 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.236 260 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.236 260 G C 0.866 175.723 174.900 -0.071 0.000 0.991 260 G CA 0.292 45.133 45.100 -0.433 0.000 0.629 260 G HN 0.825 nan 8.290 nan 0.000 0.517 261 H N 0.557 119.511 119.070 -0.194 0.000 2.551 261 H HA 0.377 4.931 4.556 -0.004 0.000 0.271 261 H C 2.007 177.269 175.328 -0.109 0.000 0.984 261 H CA 0.031 56.004 56.048 -0.125 0.000 1.164 261 H CB 0.711 30.421 29.762 -0.086 0.000 1.437 261 H HN 0.491 nan 8.280 nan 0.000 0.550 262 G N 0.236 109.025 108.800 -0.020 0.000 3.365 262 G HA2 -0.078 3.879 3.960 -0.004 0.000 0.185 262 G HA3 -0.078 3.879 3.960 -0.004 0.000 0.185 262 G C -0.350 174.508 174.900 -0.069 0.000 1.565 262 G CA -0.325 44.742 45.100 -0.055 0.000 0.984 262 G HN 0.131 nan 8.290 nan 0.000 0.604 263 D N 0.829 121.186 120.400 -0.072 0.000 2.383 263 D HA 0.086 4.724 4.640 -0.004 0.000 0.245 263 D C 1.467 177.728 176.300 -0.066 0.000 1.263 263 D CA -0.475 53.494 54.000 -0.051 0.000 0.936 263 D CB 1.006 41.791 40.800 -0.024 0.000 1.053 263 D HN 0.062 nan 8.370 nan 0.000 0.507 264 L N 4.086 125.265 121.223 -0.074 0.000 2.017 264 L HA -0.148 4.190 4.340 -0.004 0.000 0.208 264 L C 2.018 178.866 176.870 -0.038 0.000 1.073 264 L CA 1.889 56.673 54.840 -0.093 0.000 0.745 264 L CB -0.879 41.121 42.059 -0.098 0.000 0.894 264 L HN 0.347 nan 8.230 nan 0.000 0.432 265 T N -1.491 113.066 114.554 0.005 0.000 2.720 265 T HA -0.194 4.154 4.350 -0.004 0.000 0.268 265 T C 2.078 176.926 174.700 0.246 0.000 1.037 265 T CA 1.603 63.763 62.100 0.100 0.000 1.144 265 T CB -0.429 68.502 68.868 0.105 0.000 0.864 265 T HN 0.431 nan 8.240 nan 0.000 0.444 266 S N 0.587 116.396 115.700 0.183 0.000 2.402 266 S HA 0.004 4.472 4.470 -0.004 0.000 0.229 266 S C 2.342 177.082 174.600 0.233 0.000 1.021 266 S CA 1.059 59.400 58.200 0.236 0.000 0.974 266 S CB -0.431 62.864 63.200 0.160 0.000 0.800 266 S HN 0.535 nan 8.310 nan 0.000 0.484 267 A N 0.491 123.359 122.820 0.081 0.000 1.930 267 A HA 0.022 4.340 4.320 -0.004 0.000 0.217 267 A C 1.879 179.499 177.584 0.060 0.000 1.175 267 A CA 1.376 53.399 52.037 -0.023 0.000 0.627 267 A CB -0.978 17.688 19.000 -0.557 0.000 0.815 267 A HN 0.644 nan 8.150 nan 0.000 0.443 268 F N -0.060 119.816 119.950 -0.123 0.000 2.043 268 F HA -0.213 4.312 4.527 -0.004 0.000 0.297 268 F C 1.861 177.511 175.800 -0.251 0.000 1.121 268 F CA 2.050 59.902 58.000 -0.248 0.000 1.199 268 F CB -0.477 38.283 39.000 -0.398 0.000 0.968 268 F HN 0.212 nan 8.300 nan 0.000 0.478 269 F N 0.261 120.208 119.950 -0.005 0.000 2.293 269 F HA -0.125 4.399 4.527 -0.004 0.000 0.300 269 F C 2.476 178.258 175.800 -0.030 0.000 1.086 269 F CA 1.582 59.551 58.000 -0.051 0.000 1.375 269 F CB -1.349 37.697 39.000 0.078 0.000 1.045 269 F HN -0.079 nan 8.300 nan 0.000 0.516 270 T N -0.323 114.363 114.554 0.220 0.000 2.701 270 T HA -0.140 4.208 4.350 -0.004 0.000 0.263 270 T C 2.288 177.032 174.700 0.074 0.000 1.040 270 T CA 1.565 63.792 62.100 0.212 0.000 1.147 270 T CB -0.647 68.487 68.868 0.443 0.000 0.865 270 T HN 0.022 nan 8.240 nan 0.000 0.426 271 V N 2.054 121.971 119.914 0.004 0.000 2.332 271 V HA -0.224 3.893 4.120 -0.004 0.000 0.248 271 V C 2.359 178.317 176.094 -0.227 0.000 1.055 271 V CA 2.186 64.361 62.300 -0.210 0.000 1.038 271 V CB -0.782 30.814 31.823 -0.377 0.000 0.651 271 V HN 0.568 nan 8.190 nan 0.000 0.450 272 D N 0.075 120.297 120.400 -0.297 0.000 2.104 272 D HA -0.209 4.428 4.640 -0.004 0.000 0.194 272 D C 2.024 178.247 176.300 -0.127 0.000 0.994 272 D CA 1.571 55.427 54.000 -0.239 0.000 0.830 272 D CB -0.199 40.425 40.800 -0.293 0.000 0.959 272 D HN 0.281 nan 8.370 nan 0.000 0.452 273 L N 0.532 121.694 121.223 -0.102 0.000 2.046 273 L HA -0.053 4.284 4.340 -0.004 0.000 0.208 273 L C 1.984 178.761 176.870 -0.154 0.000 1.077 273 L CA 1.645 56.370 54.840 -0.192 0.000 0.747 273 L CB -1.233 40.708 42.059 -0.197 0.000 0.896 273 L HN 0.282 nan 8.230 nan 0.000 0.432 274 L N -0.488 120.701 121.223 -0.058 0.000 2.056 274 L HA -0.097 4.241 4.340 -0.004 0.000 0.207 274 L C 2.678 179.578 176.870 0.050 0.000 1.078 274 L CA 1.033 55.900 54.840 0.045 0.000 0.749 274 L CB -0.692 41.461 42.059 0.157 0.000 0.901 274 L HN 0.247 nan 8.230 nan 0.000 0.433 275 E N 0.091 120.298 120.200 0.011 0.000 2.060 275 E HA -0.065 4.282 4.350 -0.004 0.000 0.189 275 E C 1.805 178.390 176.600 -0.025 0.000 0.974 275 E CA 0.877 57.282 56.400 0.008 0.000 0.808 275 E CB -0.227 29.472 29.700 -0.002 0.000 0.768 275 E HN 0.485 nan 8.360 nan 0.000 0.453 276 N N 0.052 118.718 118.700 -0.056 0.000 2.409 276 N HA 0.043 4.781 4.740 -0.004 0.000 0.174 276 N C 1.244 176.713 175.510 -0.069 0.000 1.037 276 N CA 0.972 53.992 53.050 -0.051 0.000 0.898 276 N CB 0.781 39.238 38.487 -0.051 0.000 1.010 276 N HN 0.195 nan 8.380 nan 0.000 0.445 277 G N 0.876 109.583 108.800 -0.155 0.000 2.525 277 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.248 277 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.248 277 G C -0.849 173.849 174.900 -0.337 0.000 1.238 277 G CA -0.400 44.528 45.100 -0.288 0.000 0.926 277 G HN 0.142 nan 8.290 nan 0.000 0.574 278 F N 1.796 121.783 119.950 0.062 0.000 2.421 278 F HA 0.549 5.073 4.527 -0.004 0.000 0.337 278 F C -0.592 175.252 175.800 0.073 0.000 1.105 278 F CA -1.425 56.611 58.000 0.060 0.000 1.049 278 F CB 1.596 40.632 39.000 0.060 0.000 1.139 278 F HN 0.190 nan 8.300 nan 0.000 0.479 279 P HA -0.240 nan 4.420 nan 0.000 0.219 279 P C 0.691 178.175 177.300 0.306 0.000 1.158 279 P CA 1.648 64.885 63.100 0.228 0.000 0.895 279 P CB 0.187 31.942 31.700 0.091 0.000 0.792 280 N N -0.980 117.879 118.700 0.265 0.000 2.383 280 N HA 0.166 4.904 4.740 -0.004 0.000 0.192 280 N C 0.819 176.433 175.510 0.174 0.000 1.141 280 N CA 0.957 54.147 53.050 0.233 0.000 0.851 280 N CB 0.300 38.901 38.487 0.189 0.000 0.976 280 N HN 0.183 nan 8.380 nan 0.000 0.465 281 G N -0.556 108.362 108.800 0.198 0.000 2.690 281 G HA2 0.244 4.201 3.960 -0.004 0.000 0.686 281 G HA3 0.244 4.201 3.960 -0.004 0.000 0.686 281 G C -0.088 174.923 174.900 0.185 0.000 1.277 281 G CA -0.531 44.669 45.100 0.167 0.000 0.799 281 G HN 0.602 nan 8.290 nan 0.000 0.613 282 G N 0.876 109.790 108.800 0.189 0.000 2.291 282 G HA2 0.665 4.623 3.960 -0.004 0.000 0.249 282 G HA3 0.665 4.623 3.960 -0.004 0.000 0.249 282 G C -2.680 172.369 174.900 0.247 0.000 1.340 282 G CA 0.578 45.789 45.100 0.185 0.000 1.017 282 G HN 1.546 nan 8.290 nan 0.000 0.470 283 P HA 0.534 nan 4.420 nan 0.000 0.274 283 P C -1.016 176.452 177.300 0.280 0.000 1.246 283 P CA -0.042 63.223 63.100 0.275 0.000 0.795 283 P CB 1.048 32.896 31.700 0.247 0.000 1.006 284 K N 0.423 120.923 120.400 0.166 0.000 2.443 284 K HA 0.304 4.622 4.320 -0.004 0.000 0.251 284 K C -1.214 175.466 176.600 0.134 0.000 0.972 284 K CA -0.697 55.652 56.287 0.102 0.000 0.833 284 K CB 2.188 34.718 32.500 0.050 0.000 1.317 284 K HN 0.517 nan 8.250 nan 0.000 0.441 285 Y N 0.271 120.572 120.300 0.001 0.000 2.335 285 Y HA 0.215 4.762 4.550 -0.005 0.000 0.339 285 Y C 0.306 176.201 175.900 -0.008 0.000 0.987 285 Y CA 0.133 58.239 58.100 0.010 0.000 1.140 285 Y CB 1.673 40.137 38.460 0.006 0.000 1.173 285 Y HN 0.565 nan 8.280 nan 0.000 0.486 286 T N 5.020 119.235 114.554 -0.566 0.000 3.215 286 T HA 0.334 4.682 4.350 -0.004 0.000 0.271 286 T C 0.454 174.783 174.700 -0.619 0.000 1.012 286 T CA 0.315 62.136 62.100 -0.466 0.000 0.899 286 T CB -0.788 67.948 68.868 -0.219 0.000 1.089 286 T HN 0.942 nan 8.240 nan 0.000 0.552 287 G N 2.113 110.170 108.800 -1.238 0.000 2.531 287 G HA2 0.598 4.555 3.960 -0.004 0.000 0.281 287 G HA3 0.598 4.555 3.960 -0.004 0.000 0.281 287 G C -2.686 171.977 174.900 -0.396 0.000 1.382 287 G CA -1.266 43.409 45.100 -0.707 0.000 1.045 287 G HN 0.129 nan 8.290 nan 0.000 0.533 288 P HA 0.336 nan 4.420 nan 0.000 0.274 288 P C -0.825 176.404 177.300 -0.118 0.000 1.231 288 P CA -0.449 62.563 63.100 -0.146 0.000 0.790 288 P CB 0.761 32.403 31.700 -0.097 0.000 0.951 289 R N 1.142 121.532 120.500 -0.184 0.000 2.280 289 R HA 0.276 4.614 4.340 -0.004 0.000 0.326 289 R C 0.152 176.078 176.300 -0.623 0.000 1.080 289 R CA -0.186 55.687 56.100 -0.377 0.000 1.002 289 R CB -0.608 29.449 30.300 -0.406 0.000 1.136 289 R HN 0.531 nan 8.270 nan 0.000 0.509 290 H N 3.269 121.919 119.070 -0.700 0.000 2.473 290 H HA 0.301 4.854 4.556 -0.004 0.000 0.327 290 H C -0.909 173.961 175.328 -0.763 0.000 1.105 290 H CA -0.607 55.077 56.048 -0.607 0.000 1.280 290 H CB 0.737 30.375 29.762 -0.206 0.000 1.450 290 H HN 0.269 nan 8.280 nan 0.000 0.492 291 F N 3.121 122.553 119.950 -0.863 0.000 2.402 291 F HA 0.124 4.648 4.527 -0.004 0.000 0.355 291 F C 0.262 175.669 175.800 -0.655 0.000 1.123 291 F CA -0.951 56.616 58.000 -0.722 0.000 1.021 291 F CB 1.259 39.768 39.000 -0.817 0.000 1.160 291 F HN 0.499 nan 8.300 nan 0.000 0.451 292 D N 4.273 124.561 120.400 -0.187 0.000 2.479 292 D HA 0.192 4.829 4.640 -0.004 0.000 0.247 292 D C -1.097 175.240 176.300 0.061 0.000 1.119 292 D CA -0.154 53.811 54.000 -0.058 0.000 0.922 292 D CB 0.029 40.871 40.800 0.069 0.000 1.014 292 D HN 0.346 nan 8.370 nan 0.000 0.510 293 Y N -0.252 119.970 120.300 -0.129 0.000 2.698 293 Y HA 0.730 5.278 4.550 -0.004 0.000 0.332 293 Y C -1.359 174.463 175.900 -0.129 0.000 1.119 293 Y CA -1.437 56.589 58.100 -0.123 0.000 1.109 293 Y CB 1.244 39.637 38.460 -0.112 0.000 1.308 293 Y HN -0.109 nan 8.280 nan 0.000 0.499 294 K N 1.895 121.908 120.400 -0.646 0.000 2.565 294 K HA 0.397 4.715 4.320 -0.004 0.000 0.249 294 K C -3.118 173.316 176.600 -0.275 0.000 0.958 294 K CA -1.917 54.003 56.287 -0.611 0.000 0.806 294 K CB 2.308 34.336 32.500 -0.787 0.000 1.194 294 K HN 0.393 nan 8.250 nan 0.000 0.434 295 P HA 0.028 nan 4.420 nan 0.000 0.267 295 P C -0.750 176.676 177.300 0.210 0.000 1.209 295 P CA -0.018 63.112 63.100 0.051 0.000 0.763 295 P CB 0.652 32.312 31.700 -0.067 0.000 0.816 296 S N 3.186 118.991 115.700 0.175 0.000 2.573 296 S HA -0.089 4.379 4.470 -0.004 0.000 0.297 296 S C 1.650 176.336 174.600 0.143 0.000 1.280 296 S CA -0.190 58.128 58.200 0.196 0.000 1.061 296 S CB 0.243 63.522 63.200 0.131 0.000 0.812 296 S HN 0.537 nan 8.310 nan 0.000 0.500 297 R N 1.418 122.015 120.500 0.161 0.000 2.235 297 R HA -0.091 4.247 4.340 -0.004 0.000 0.213 297 R C 1.619 177.892 176.300 -0.046 0.000 1.059 297 R CA 1.605 57.689 56.100 -0.027 0.000 0.997 297 R CB -1.082 29.163 30.300 -0.091 0.000 0.884 297 R HN 0.743 nan 8.270 nan 0.000 0.462 298 T N -2.289 112.266 114.554 0.001 0.000 3.035 298 T HA -0.012 4.335 4.350 -0.004 0.000 0.268 298 T C -0.028 174.658 174.700 -0.022 0.000 1.109 298 T CA 0.395 62.491 62.100 -0.006 0.000 1.119 298 T CB -0.078 68.800 68.868 0.017 0.000 0.900 298 T HN 0.141 nan 8.240 nan 0.000 0.503 299 D N 0.906 121.284 120.400 -0.036 0.000 2.198 299 D HA 0.618 5.255 4.640 -0.004 0.000 0.247 299 D C 0.699 176.933 176.300 -0.109 0.000 1.010 299 D CA -0.332 53.639 54.000 -0.049 0.000 0.880 299 D CB 1.399 42.180 40.800 -0.031 0.000 1.209 299 D HN 0.300 nan 8.370 nan 0.000 0.451 300 G N -0.140 108.614 108.800 -0.076 0.000 2.494 300 G HA2 0.006 3.963 3.960 -0.004 0.000 0.270 300 G HA3 0.006 3.963 3.960 -0.004 0.000 0.270 300 G C 0.307 175.116 174.900 -0.151 0.000 1.423 300 G CA -0.095 44.952 45.100 -0.088 0.000 1.055 300 G HN 0.479 nan 8.290 nan 0.000 0.536 301 Y N -0.471 119.799 120.300 -0.049 0.000 2.403 301 Y HA -0.069 4.478 4.550 -0.004 0.000 0.291 301 Y C 2.645 178.515 175.900 -0.050 0.000 1.143 301 Y CA 1.579 59.625 58.100 -0.089 0.000 1.257 301 Y CB 0.185 38.660 38.460 0.025 0.000 0.984 301 Y HN 0.310 nan 8.280 nan 0.000 0.550 302 D N -1.219 119.283 120.400 0.170 0.000 2.178 302 D HA -0.100 4.538 4.640 -0.004 0.000 0.202 302 D C 2.350 178.708 176.300 0.097 0.000 0.974 302 D CA 1.307 55.413 54.000 0.177 0.000 0.841 302 D CB -0.499 40.385 40.800 0.141 0.000 0.953 302 D HN 0.409 nan 8.370 nan 0.000 0.478 303 G N 0.299 109.106 108.800 0.013 0.000 2.430 303 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.216 303 G HA3 -0.114 3.844 3.960 -0.004 0.000 0.216 303 G C 1.836 176.691 174.900 -0.075 0.000 1.146 303 G CA 0.399 45.493 45.100 -0.010 0.000 0.793 303 G HN 0.186 nan 8.290 nan 0.000 0.537 304 V N 0.253 120.021 119.914 -0.244 0.000 2.220 304 V HA -0.236 3.881 4.120 -0.004 0.000 0.246 304 V C 2.470 178.329 176.094 -0.393 0.000 1.049 304 V CA 2.105 64.120 62.300 -0.475 0.000 1.003 304 V CB -0.882 30.433 31.823 -0.846 0.000 0.634 304 V HN 0.649 nan 8.190 nan 0.000 0.444 305 W N -0.155 121.199 121.300 0.090 0.000 2.392 305 W HA -0.115 4.542 4.660 -0.005 0.000 0.279 305 W C 2.298 178.827 176.519 0.017 0.000 1.225 305 W CA 0.594 57.963 57.345 0.040 0.000 1.233 305 W CB -0.485 29.006 29.460 0.051 0.000 1.122 305 W HN 0.246 nan 8.180 nan 0.000 0.561 306 D N 0.180 120.684 120.400 0.174 0.000 2.097 306 D HA -0.177 4.461 4.640 -0.004 0.000 0.197 306 D C 2.368 178.700 176.300 0.054 0.000 0.984 306 D CA 2.178 56.240 54.000 0.104 0.000 0.826 306 D CB -0.710 40.138 40.800 0.080 0.000 0.973 306 D HN 0.140 nan 8.370 nan 0.000 0.460 307 S N 0.726 116.456 115.700 0.050 0.000 2.368 307 S HA -0.090 4.378 4.470 -0.004 0.000 0.224 307 S C 2.235 176.777 174.600 -0.098 0.000 1.029 307 S CA 1.374 59.588 58.200 0.024 0.000 0.988 307 S CB -0.431 62.893 63.200 0.205 0.000 0.838 307 S HN 0.219 nan 8.310 nan 0.000 0.462 308 A N 2.501 125.333 122.820 0.021 0.000 1.908 308 A HA -0.087 4.230 4.320 -0.004 0.000 0.218 308 A C 2.310 179.870 177.584 -0.040 0.000 1.181 308 A CA 1.533 53.539 52.037 -0.051 0.000 0.627 308 A CB -0.548 18.364 19.000 -0.146 0.000 0.818 308 A HN 0.465 nan 8.150 nan 0.000 0.445 309 K N -0.414 119.986 120.400 -0.000 0.000 2.025 309 K HA -0.046 4.271 4.320 -0.004 0.000 0.207 309 K C 2.353 178.921 176.600 -0.053 0.000 1.049 309 K CA 1.220 57.516 56.287 0.014 0.000 0.933 309 K CB -0.579 31.951 32.500 0.050 0.000 0.714 309 K HN 0.442 nan 8.250 nan 0.000 0.438 310 A N 2.336 125.100 122.820 -0.093 0.000 1.940 310 A HA -0.199 4.119 4.320 -0.004 0.000 0.219 310 A C 1.952 179.370 177.584 -0.277 0.000 1.176 310 A CA 1.546 53.506 52.037 -0.129 0.000 0.631 310 A CB -0.515 18.429 19.000 -0.092 0.000 0.814 310 A HN 0.330 nan 8.150 nan 0.000 0.446 311 N N -0.434 117.964 118.700 -0.504 0.000 2.069 311 N HA -0.173 4.565 4.740 -0.004 0.000 0.191 311 N C 1.878 176.917 175.510 -0.786 0.000 1.031 311 N CA 1.930 54.446 53.050 -0.890 0.000 0.852 311 N CB -0.316 37.194 38.487 -1.627 0.000 1.018 311 N HN 0.534 nan 8.380 nan 0.000 0.423 312 M N 0.618 119.854 119.600 -0.606 0.000 2.099 312 M HA -0.096 4.382 4.480 -0.004 0.000 0.262 312 M C 2.312 178.539 176.300 -0.121 0.000 1.067 312 M CA 1.102 56.119 55.300 -0.472 0.000 1.124 312 M CB -0.177 32.334 32.600 -0.149 0.000 1.353 312 M HN 0.041 nan 8.290 nan 0.000 0.410 313 S N 0.411 116.081 115.700 -0.051 0.000 2.353 313 S HA -0.159 4.308 4.470 -0.004 0.000 0.222 313 S C 1.885 176.521 174.600 0.061 0.000 1.035 313 S CA 1.294 59.513 58.200 0.032 0.000 1.025 313 S CB -0.250 62.962 63.200 0.019 0.000 0.902 313 S HN 0.358 nan 8.310 nan 0.000 0.440 314 M N 0.173 119.786 119.600 0.021 0.000 2.073 314 M HA -0.129 4.349 4.480 -0.004 0.000 0.258 314 M C 2.051 178.450 176.300 0.165 0.000 1.070 314 M CA 1.664 56.992 55.300 0.046 0.000 1.103 314 M CB -1.417 31.167 32.600 -0.027 0.000 1.321 314 M HN 0.381 nan 8.290 nan 0.000 0.405 315 Y N 0.890 121.274 120.300 0.140 0.000 2.165 315 Y HA -0.210 4.337 4.550 -0.004 0.000 0.286 315 Y C 2.190 178.223 175.900 0.222 0.000 1.155 315 Y CA 1.728 59.987 58.100 0.266 0.000 1.164 315 Y CB -0.377 38.199 38.460 0.193 0.000 0.978 315 Y HN 0.154 nan 8.280 nan 0.000 0.513 316 L N -1.044 120.424 121.223 0.408 0.000 2.179 316 L HA -0.175 4.162 4.340 -0.004 0.000 0.208 316 L C 2.281 179.257 176.870 0.177 0.000 1.096 316 L CA 0.601 55.632 54.840 0.318 0.000 0.779 316 L CB -0.553 41.693 42.059 0.311 0.000 0.922 316 L HN 0.213 nan 8.230 nan 0.000 0.443 317 L N -0.458 120.846 121.223 0.136 0.000 1.994 317 L HA -0.217 4.121 4.340 -0.004 0.000 0.208 317 L C 2.542 179.465 176.870 0.088 0.000 1.071 317 L CA 1.349 56.244 54.840 0.091 0.000 0.745 317 L CB -0.609 41.487 42.059 0.062 0.000 0.892 317 L HN 0.248 nan 8.230 nan 0.000 0.431 318 L N -0.001 121.264 121.223 0.071 0.000 2.042 318 L HA -0.253 4.085 4.340 -0.004 0.000 0.210 318 L C 2.768 179.633 176.870 -0.008 0.000 1.076 318 L CA 1.426 56.299 54.840 0.055 0.000 0.749 318 L CB -0.515 41.539 42.059 -0.008 0.000 0.893 318 L HN 0.277 nan 8.230 nan 0.000 0.432 319 K N 0.266 120.644 120.400 -0.038 0.000 2.063 319 K HA -0.275 4.042 4.320 -0.004 0.000 0.208 319 K C 2.078 178.694 176.600 0.027 0.000 1.048 319 K CA 1.834 58.100 56.287 -0.034 0.000 0.928 319 K CB -0.054 32.492 32.500 0.077 0.000 0.713 319 K HN 0.291 nan 8.250 nan 0.000 0.442 320 E N 0.382 120.627 120.200 0.075 0.000 2.038 320 E HA -0.234 4.114 4.350 -0.004 0.000 0.195 320 E C 2.025 178.699 176.600 0.124 0.000 1.000 320 E CA 1.412 57.868 56.400 0.092 0.000 0.803 320 E CB 0.088 29.845 29.700 0.096 0.000 0.750 320 E HN 0.288 nan 8.360 nan 0.000 0.448 321 R N -0.159 120.441 120.500 0.167 0.000 2.115 321 R HA -0.011 4.327 4.340 -0.004 0.000 0.226 321 R C 2.303 178.817 176.300 0.357 0.000 1.100 321 R CA 1.002 57.269 56.100 0.278 0.000 0.980 321 R CB -0.164 30.304 30.300 0.280 0.000 0.875 321 R HN 0.147 nan 8.270 nan 0.000 0.445 322 A N 0.734 123.655 122.820 0.168 0.000 2.066 322 A HA -0.009 4.308 4.320 -0.004 0.000 0.218 322 A C 2.012 179.628 177.584 0.053 0.000 1.157 322 A CA 0.814 52.815 52.037 -0.060 0.000 0.670 322 A CB -0.224 18.462 19.000 -0.523 0.000 0.804 322 A HN 0.154 nan 8.150 nan 0.000 0.453 323 L N -1.168 120.084 121.223 0.048 0.000 2.095 323 L HA -0.063 4.274 4.340 -0.004 0.000 0.204 323 L C 3.063 179.960 176.870 0.044 0.000 1.080 323 L CA 0.919 55.777 54.840 0.031 0.000 0.759 323 L CB -0.504 41.574 42.059 0.031 0.000 0.914 323 L HN 0.404 nan 8.230 nan 0.000 0.439 324 A N 0.057 122.935 122.820 0.097 0.000 1.902 324 A HA -0.265 4.053 4.320 -0.004 0.000 0.217 324 A C 2.143 179.714 177.584 -0.022 0.000 1.181 324 A CA 1.430 53.539 52.037 0.121 0.000 0.623 324 A CB -0.758 18.385 19.000 0.238 0.000 0.818 324 A HN 0.403 nan 8.150 nan 0.000 0.443 325 F N 0.890 120.625 119.950 -0.358 0.000 2.069 325 F HA -0.171 4.353 4.527 -0.004 0.000 0.298 325 F C 2.213 177.837 175.800 -0.294 0.000 1.113 325 F CA 1.963 59.547 58.000 -0.694 0.000 1.214 325 F CB -0.227 38.644 39.000 -0.215 0.000 0.978 325 F HN 0.061 nan 8.300 nan 0.000 0.474 326 R N 0.648 120.880 120.500 -0.447 0.000 2.148 326 R HA 0.132 4.470 4.340 -0.004 0.000 0.223 326 R C 2.230 178.410 176.300 -0.200 0.000 1.088 326 R CA 0.978 56.819 56.100 -0.432 0.000 0.985 326 R CB -1.628 28.517 30.300 -0.258 0.000 0.880 326 R HN 0.437 nan 8.270 nan 0.000 0.451 327 A N 1.046 123.797 122.820 -0.115 0.000 2.067 327 A HA -0.072 4.246 4.320 -0.004 0.000 0.217 327 A C 0.535 178.112 177.584 -0.012 0.000 1.156 327 A CA 0.207 52.220 52.037 -0.040 0.000 0.683 327 A CB -0.195 18.803 19.000 -0.003 0.000 0.808 327 A HN 0.127 nan 8.150 nan 0.000 0.455 328 D N 0.235 120.624 120.400 -0.018 0.000 2.339 328 D HA 0.164 4.802 4.640 -0.004 0.000 0.256 328 D C -1.322 175.005 176.300 0.046 0.000 1.214 328 D CA -2.211 51.826 54.000 0.061 0.000 0.877 328 D CB 1.090 42.002 40.800 0.187 0.000 1.111 328 D HN 0.063 nan 8.370 nan 0.000 0.478 329 P HA -0.183 nan 4.420 nan 0.000 0.217 329 P C 0.719 178.059 177.300 0.067 0.000 1.148 329 P CA 1.198 64.328 63.100 0.051 0.000 0.828 329 P CB 0.396 32.122 31.700 0.043 0.000 0.783 330 E N -0.485 119.767 120.200 0.087 0.000 2.106 330 E HA -0.077 4.271 4.350 -0.004 0.000 0.192 330 E C 2.130 178.796 176.600 0.111 0.000 0.984 330 E CA 0.723 57.181 56.400 0.098 0.000 0.806 330 E CB -0.522 29.244 29.700 0.109 0.000 0.750 330 E HN 0.038 nan 8.360 nan 0.000 0.458 331 V N 1.332 121.313 119.914 0.110 0.000 2.379 331 V HA -0.264 3.853 4.120 -0.004 0.000 0.245 331 V C 2.168 178.290 176.094 0.046 0.000 1.044 331 V CA 1.779 64.125 62.300 0.077 0.000 1.036 331 V CB -0.454 31.346 31.823 -0.039 0.000 0.664 331 V HN 0.268 nan 8.190 nan 0.000 0.453 332 Q N -0.060 119.772 119.800 0.053 0.000 2.084 332 Q HA -0.279 4.059 4.340 -0.004 0.000 0.202 332 Q C 2.266 178.381 176.000 0.192 0.000 0.978 332 Q CA 1.957 57.842 55.803 0.138 0.000 0.844 332 Q CB -0.199 28.603 28.738 0.107 0.000 0.898 332 Q HN 0.805 nan 8.270 nan 0.000 0.426 333 E N 0.823 121.101 120.200 0.130 0.000 2.107 333 E HA -0.143 4.204 4.350 -0.004 0.000 0.191 333 E C 1.943 178.612 176.600 0.114 0.000 0.982 333 E CA 0.893 57.365 56.400 0.119 0.000 0.809 333 E CB -0.090 29.658 29.700 0.080 0.000 0.756 333 E HN 0.302 nan 8.360 nan 0.000 0.459 334 A N 1.013 123.896 122.820 0.105 0.000 1.902 334 A HA -0.175 4.143 4.320 -0.004 0.000 0.217 334 A C 2.243 179.881 177.584 0.089 0.000 1.181 334 A CA 1.755 53.851 52.037 0.099 0.000 0.623 334 A CB -0.566 18.508 19.000 0.124 0.000 0.818 334 A HN 0.364 nan 8.150 nan 0.000 0.443 335 M N -1.006 118.639 119.600 0.076 0.000 2.159 335 M HA -0.154 4.324 4.480 -0.004 0.000 0.263 335 M C 2.275 178.543 176.300 -0.055 0.000 1.063 335 M CA 1.871 57.147 55.300 -0.041 0.000 1.110 335 M CB -0.213 32.278 32.600 -0.182 0.000 1.374 335 M HN 0.411 nan 8.290 nan 0.000 0.411 336 K N -0.506 119.994 120.400 0.167 0.000 2.057 336 K HA -0.110 4.208 4.320 -0.004 0.000 0.206 336 K C 1.810 178.483 176.600 0.121 0.000 1.050 336 K CA 1.554 58.002 56.287 0.268 0.000 0.935 336 K CB 0.006 32.688 32.500 0.304 0.000 0.715 336 K HN 0.251 nan 8.250 nan 0.000 0.439 337 T N 0.473 115.069 114.554 0.070 0.000 2.708 337 T HA -0.090 4.258 4.350 -0.004 0.000 0.266 337 T C 1.814 176.497 174.700 -0.029 0.000 1.037 337 T CA 1.708 63.813 62.100 0.010 0.000 1.146 337 T CB -0.169 68.701 68.868 0.004 0.000 0.865 337 T HN 0.181 nan 8.240 nan 0.000 0.435 338 S N -0.004 115.688 115.700 -0.014 0.000 2.547 338 S HA 0.221 4.689 4.470 -0.004 0.000 0.235 338 S C 1.685 176.335 174.600 0.083 0.000 0.980 338 S CA 0.698 58.872 58.200 -0.042 0.000 0.941 338 S CB -0.355 62.879 63.200 0.057 0.000 0.763 338 S HN 0.814 nan 8.310 nan 0.000 0.532 339 G N 0.618 109.466 108.800 0.080 0.000 2.137 339 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.237 339 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.237 339 G C 0.681 175.616 174.900 0.057 0.000 1.002 339 G CA 0.278 45.449 45.100 0.119 0.000 0.702 339 G HN 0.386 nan 8.290 nan 0.000 0.515 340 V N -0.418 119.437 119.914 -0.100 0.000 2.343 340 V HA -0.101 4.016 4.120 -0.004 0.000 0.247 340 V C 2.487 178.430 176.094 -0.252 0.000 1.051 340 V CA 2.582 64.733 62.300 -0.249 0.000 1.036 340 V CB -0.701 30.881 31.823 -0.401 0.000 0.654 340 V HN 0.401 nan 8.190 nan 0.000 0.451 341 F N 0.541 120.536 119.950 0.076 0.000 2.163 341 F HA -0.042 4.483 4.527 -0.005 0.000 0.297 341 F C 2.456 178.289 175.800 0.055 0.000 1.094 341 F CA 1.315 59.349 58.000 0.056 0.000 1.290 341 F CB -0.854 38.172 39.000 0.045 0.000 1.017 341 F HN 0.150 nan 8.300 nan 0.000 0.483 342 E N 0.587 120.905 120.200 0.196 0.000 2.171 342 E HA -0.247 4.100 4.350 -0.004 0.000 0.197 342 E C 2.137 178.800 176.600 0.104 0.000 0.997 342 E CA 0.887 57.371 56.400 0.140 0.000 0.810 342 E CB -0.263 29.515 29.700 0.130 0.000 0.738 342 E HN 0.303 nan 8.360 nan 0.000 0.467 343 L N 0.115 121.387 121.223 0.081 0.000 2.191 343 L HA -0.017 4.321 4.340 -0.004 0.000 0.212 343 L C 2.073 178.966 176.870 0.038 0.000 1.103 343 L CA 1.988 56.855 54.840 0.046 0.000 0.769 343 L CB -0.651 41.418 42.059 0.017 0.000 0.908 343 L HN 0.197 nan 8.230 nan 0.000 0.438 344 G N -1.160 107.679 108.800 0.064 0.000 2.443 344 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.219 344 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.219 344 G C 0.549 175.486 174.900 0.062 0.000 1.131 344 G CA 0.060 45.201 45.100 0.069 0.000 0.775 344 G HN 0.494 nan 8.290 nan 0.000 0.547 345 E N 1.192 121.431 120.200 0.066 0.000 2.354 345 E HA 0.354 4.701 4.350 -0.004 0.000 0.269 345 E C 0.524 177.147 176.600 0.039 0.000 1.036 345 E CA -0.249 56.183 56.400 0.053 0.000 0.876 345 E CB 0.763 30.498 29.700 0.058 0.000 1.009 345 E HN 0.212 nan 8.360 nan 0.000 0.416 346 T N 0.076 114.649 114.554 0.032 0.000 2.903 346 T HA -0.014 4.334 4.350 -0.004 0.000 0.314 346 T C 1.084 175.797 174.700 0.021 0.000 1.078 346 T CA -0.367 61.747 62.100 0.024 0.000 1.114 346 T CB 1.066 69.946 68.868 0.020 0.000 0.987 346 T HN 0.353 nan 8.240 nan 0.000 0.548 347 T N 1.634 116.196 114.554 0.013 0.000 2.777 347 T HA 0.098 4.445 4.350 -0.004 0.000 0.266 347 T C 0.850 175.553 174.700 0.005 0.000 1.040 347 T CA 0.764 62.868 62.100 0.007 0.000 1.141 347 T CB -0.318 68.546 68.868 -0.007 0.000 0.868 347 T HN 0.439 nan 8.240 nan 0.000 0.444 348 L N 2.446 123.671 121.223 0.003 0.000 2.350 348 L HA 0.297 4.634 4.340 -0.004 0.000 0.275 348 L C 0.203 177.078 176.870 0.009 0.000 1.099 348 L CA -0.883 53.958 54.840 0.002 0.000 0.808 348 L CB 0.528 42.585 42.059 -0.003 0.000 1.149 348 L HN 0.169 nan 8.230 nan 0.000 0.442 349 N N 1.787 120.493 118.700 0.010 0.000 2.508 349 N HA 0.167 4.905 4.740 -0.004 0.000 0.264 349 N C -0.001 175.515 175.510 0.010 0.000 1.216 349 N CA -0.319 52.739 53.050 0.013 0.000 0.943 349 N CB 1.094 39.590 38.487 0.016 0.000 1.113 349 N HN 0.688 nan 8.380 nan 0.000 0.447 350 A N 0.958 123.784 122.820 0.011 0.000 2.572 350 A HA 0.305 4.622 4.320 -0.004 0.000 0.256 350 A C 1.471 179.058 177.584 0.006 0.000 1.041 350 A CA 0.936 52.978 52.037 0.008 0.000 0.790 350 A CB -1.121 17.884 19.000 0.009 0.000 0.947 350 A HN 1.006 nan 8.150 nan 0.000 0.518 351 G N 1.445 110.247 108.800 0.004 0.000 2.258 351 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.233 351 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.233 351 G C 0.266 175.168 174.900 0.002 0.000 1.006 351 G CA 0.403 45.505 45.100 0.003 0.000 0.620 351 G HN 1.110 nan 8.290 nan 0.000 0.511 352 E N 1.802 122.004 120.200 0.003 0.000 2.344 352 E HA 0.495 4.842 4.350 -0.004 0.000 0.270 352 E C 1.031 177.629 176.600 -0.003 0.000 1.021 352 E CA 0.322 56.723 56.400 0.001 0.000 0.887 352 E CB 0.425 30.127 29.700 0.002 0.000 0.997 352 E HN 0.560 nan 8.360 nan 0.000 0.429 353 S N 3.138 118.835 115.700 -0.005 0.000 2.707 353 S HA 0.468 4.935 4.470 -0.004 0.000 0.276 353 S C 1.071 175.662 174.600 -0.016 0.000 1.179 353 S CA -0.216 57.978 58.200 -0.009 0.000 0.992 353 S CB 1.627 64.822 63.200 -0.008 0.000 1.030 353 S HN 0.624 nan 8.310 nan 0.000 0.554 354 A N 1.315 124.123 122.820 -0.021 0.000 1.877 354 A HA 0.158 4.475 4.320 -0.004 0.000 0.216 354 A C 2.438 180.002 177.584 -0.033 0.000 1.186 354 A CA 1.949 53.967 52.037 -0.032 0.000 0.620 354 A CB -1.828 17.150 19.000 -0.036 0.000 0.822 354 A HN 1.400 nan 8.150 nan 0.000 0.443 355 A N 0.321 123.127 122.820 -0.024 0.000 1.892 355 A HA -0.264 4.053 4.320 -0.004 0.000 0.218 355 A C 1.776 179.352 177.584 -0.013 0.000 1.188 355 A CA 2.094 54.119 52.037 -0.019 0.000 0.631 355 A CB -0.827 18.166 19.000 -0.012 0.000 0.822 355 A HN 0.511 nan 8.150 nan 0.000 0.447 356 D N -0.308 120.088 120.400 -0.008 0.000 2.127 356 D HA -0.208 4.430 4.640 -0.004 0.000 0.190 356 D C 1.911 178.211 176.300 0.001 0.000 1.000 356 D CA 1.799 55.799 54.000 -0.000 0.000 0.839 356 D CB -0.703 40.097 40.800 0.001 0.000 0.955 356 D HN 0.470 nan 8.370 nan 0.000 0.446 357 L N -0.149 121.068 121.223 -0.010 0.000 2.083 357 L HA -0.112 4.225 4.340 -0.004 0.000 0.209 357 L C 2.316 179.175 176.870 -0.018 0.000 1.083 357 L CA 1.338 56.170 54.840 -0.013 0.000 0.752 357 L CB -0.296 41.745 42.059 -0.030 0.000 0.899 357 L HN -0.039 nan 8.230 nan 0.000 0.433 358 M N -0.151 119.425 119.600 -0.041 0.000 2.080 358 M HA -0.205 4.272 4.480 -0.004 0.000 0.260 358 M C 1.645 177.959 176.300 0.024 0.000 1.068 358 M CA 1.813 57.075 55.300 -0.064 0.000 1.109 358 M CB -0.626 31.931 32.600 -0.072 0.000 1.342 358 M HN 0.372 nan 8.290 nan 0.000 0.405 359 N N 0.292 119.013 118.700 0.034 0.000 2.457 359 N HA -0.059 4.678 4.740 -0.004 0.000 0.180 359 N C 0.011 175.556 175.510 0.059 0.000 1.050 359 N CA 0.674 53.753 53.050 0.048 0.000 0.906 359 N CB -0.405 38.097 38.487 0.025 0.000 0.968 359 N HN 0.273 nan 8.380 nan 0.000 0.445 360 D N -0.022 120.414 120.400 0.060 0.000 2.402 360 D HA 0.109 4.746 4.640 -0.004 0.000 0.235 360 D C 1.057 177.419 176.300 0.103 0.000 1.226 360 D CA 0.025 54.065 54.000 0.066 0.000 0.918 360 D CB 0.551 41.382 40.800 0.052 0.000 1.043 360 D HN -0.164 nan 8.370 nan 0.000 0.506 361 S N 3.210 118.967 115.700 0.096 0.000 2.381 361 S HA -0.311 4.157 4.470 -0.004 0.000 0.230 361 S C 1.918 176.588 174.600 0.117 0.000 1.052 361 S CA 1.778 60.037 58.200 0.098 0.000 1.068 361 S CB -0.228 63.010 63.200 0.064 0.000 0.918 361 S HN 0.651 nan 8.310 nan 0.000 0.448 362 A N -0.054 122.837 122.820 0.119 0.000 2.066 362 A HA 0.056 4.374 4.320 -0.004 0.000 0.218 362 A C 2.241 179.976 177.584 0.253 0.000 1.157 362 A CA 1.665 53.799 52.037 0.162 0.000 0.670 362 A CB -0.507 18.570 19.000 0.128 0.000 0.804 362 A HN 0.582 nan 8.150 nan 0.000 0.453 363 S N -1.976 113.828 115.700 0.173 0.000 2.446 363 S HA 0.166 4.633 4.470 -0.004 0.000 0.225 363 S C 1.227 175.878 174.600 0.086 0.000 1.016 363 S CA 0.903 59.152 58.200 0.081 0.000 0.943 363 S CB -0.157 63.046 63.200 0.004 0.000 0.786 363 S HN 0.624 nan 8.310 nan 0.000 0.508 364 F N 1.272 121.224 119.950 0.004 0.000 2.199 364 F HA 0.563 5.087 4.527 -0.004 0.000 0.244 364 F C 2.152 178.011 175.800 0.098 0.000 1.027 364 F CA 0.271 58.277 58.000 0.011 0.000 1.207 364 F CB -0.851 38.134 39.000 -0.025 0.000 1.500 364 F HN 0.040 nan 8.300 nan 0.000 0.622 365 A N 0.543 123.286 122.820 -0.128 0.000 1.859 365 A HA -0.137 4.181 4.320 -0.004 0.000 0.218 365 A C 2.044 179.569 177.584 -0.098 0.000 1.209 365 A CA 2.145 54.067 52.037 -0.192 0.000 0.639 365 A CB -1.842 17.141 19.000 -0.029 0.000 0.835 365 A HN 0.634 nan 8.150 nan 0.000 0.450 366 G N -2.200 106.607 108.800 0.010 0.000 3.440 366 G HA2 0.381 4.339 3.960 -0.004 0.000 0.263 366 G HA3 0.381 4.339 3.960 -0.004 0.000 0.263 366 G C -0.066 174.879 174.900 0.075 0.000 1.236 366 G CA -0.397 44.718 45.100 0.024 0.000 0.927 366 G HN 0.268 nan 8.290 nan 0.000 0.530 367 F N 1.329 121.244 119.950 -0.058 0.000 2.427 367 F HA 0.370 4.894 4.527 -0.004 0.000 0.352 367 F C -0.148 175.633 175.800 -0.032 0.000 1.100 367 F CA -1.628 56.358 58.000 -0.023 0.000 1.191 367 F CB 1.424 40.429 39.000 0.008 0.000 1.128 367 F HN 0.006 nan 8.300 nan 0.000 0.533 368 D N 4.936 124.957 120.400 -0.632 0.000 2.428 368 D HA 0.355 4.992 4.640 -0.004 0.000 0.221 368 D C 0.597 176.582 176.300 -0.525 0.000 1.123 368 D CA 0.096 53.855 54.000 -0.402 0.000 0.869 368 D CB 1.284 41.914 40.800 -0.283 0.000 1.032 368 D HN 0.635 nan 8.370 nan 0.000 0.506 369 A N 4.613 127.316 122.820 -0.194 0.000 1.873 369 A HA -0.138 4.180 4.320 -0.004 0.000 0.215 369 A C 1.853 179.430 177.584 -0.012 0.000 1.186 369 A CA 0.899 52.958 52.037 0.036 0.000 0.616 369 A CB -0.286 18.833 19.000 0.197 0.000 0.823 369 A HN 0.615 nan 8.150 nan 0.000 0.442 370 E N 0.501 120.679 120.200 -0.037 0.000 2.097 370 E HA -0.213 4.134 4.350 -0.004 0.000 0.196 370 E C 2.172 178.737 176.600 -0.058 0.000 1.000 370 E CA 1.418 57.799 56.400 -0.032 0.000 0.804 370 E CB -0.679 29.001 29.700 -0.034 0.000 0.740 370 E HN 0.600 nan 8.360 nan 0.000 0.454 371 A N 1.537 124.291 122.820 -0.111 0.000 1.929 371 A HA 0.138 4.456 4.320 -0.004 0.000 0.216 371 A C 2.442 179.956 177.584 -0.116 0.000 1.176 371 A CA 1.510 53.475 52.037 -0.120 0.000 0.628 371 A CB -0.397 18.512 19.000 -0.153 0.000 0.816 371 A HN 0.274 nan 8.150 nan 0.000 0.444 372 A N 0.031 122.771 122.820 -0.133 0.000 1.930 372 A HA 0.235 4.552 4.320 -0.004 0.000 0.217 372 A C 2.376 179.965 177.584 0.008 0.000 1.175 372 A CA 1.649 53.658 52.037 -0.047 0.000 0.627 372 A CB -0.924 18.090 19.000 0.023 0.000 0.815 372 A HN 1.073 nan 8.150 nan 0.000 0.443 373 A N -0.546 122.295 122.820 0.034 0.000 2.186 373 A HA -0.117 4.201 4.320 -0.004 0.000 0.219 373 A C 1.803 179.395 177.584 0.013 0.000 1.159 373 A CA 1.598 53.669 52.037 0.056 0.000 0.680 373 A CB -0.330 18.705 19.000 0.059 0.000 0.787 373 A HN 0.453 nan 8.150 nan 0.000 0.467 374 E N -0.057 120.122 120.200 -0.035 0.000 2.112 374 E HA -0.071 4.276 4.350 -0.004 0.000 0.190 374 E C 1.047 177.589 176.600 -0.096 0.000 0.979 374 E CA 0.064 56.432 56.400 -0.053 0.000 0.814 374 E CB -0.355 29.309 29.700 -0.059 0.000 0.762 374 E HN 0.645 nan 8.360 nan 0.000 0.460 375 R N 2.346 122.749 120.500 -0.163 0.000 2.478 375 R HA -0.166 4.172 4.340 -0.004 0.000 0.277 375 R C 0.005 176.101 176.300 -0.340 0.000 0.913 375 R CA 0.349 56.260 56.100 -0.315 0.000 1.125 375 R CB -0.009 29.969 30.300 -0.537 0.000 0.863 375 R HN -0.101 nan 8.270 nan 0.000 0.426 376 N N 4.480 122.994 118.700 -0.309 0.000 2.439 376 N HA 0.070 4.807 4.740 -0.004 0.000 0.249 376 N C -0.132 175.175 175.510 -0.338 0.000 1.003 376 N CA -0.291 52.633 53.050 -0.211 0.000 0.942 376 N CB 0.450 38.871 38.487 -0.111 0.000 1.115 376 N HN 0.479 nan 8.380 nan 0.000 0.505 377 F N 3.255 123.042 119.950 -0.271 0.000 2.367 377 F HA 0.179 4.703 4.527 -0.004 0.000 0.298 377 F C 1.774 177.237 175.800 -0.560 0.000 1.094 377 F CA 0.892 58.529 58.000 -0.605 0.000 1.409 377 F CB -0.202 38.098 39.000 -1.167 0.000 1.064 377 F HN 0.685 nan 8.300 nan 0.000 0.528 378 A N -0.444 122.291 122.820 -0.141 0.000 2.800 378 A HA -0.249 4.069 4.320 -0.004 0.000 0.292 378 A C 0.864 178.487 177.584 0.065 0.000 1.474 378 A CA 0.555 52.577 52.037 -0.025 0.000 0.744 378 A CB -2.588 16.390 19.000 -0.036 0.000 1.044 378 A HN 0.339 nan 8.150 nan 0.000 0.489 379 F N -0.824 119.198 119.950 0.120 0.000 2.367 379 F HA 0.095 4.619 4.527 -0.004 0.000 0.298 379 F C 2.106 177.950 175.800 0.073 0.000 1.094 379 F CA 1.159 59.211 58.000 0.086 0.000 1.409 379 F CB -0.346 38.690 39.000 0.060 0.000 1.064 379 F HN 0.516 nan 8.300 nan 0.000 0.528 380 I N -0.493 120.215 120.570 0.230 0.000 2.193 380 I HA -0.231 3.936 4.170 -0.004 0.000 0.240 380 I C 2.653 178.849 176.117 0.132 0.000 1.084 380 I CA 1.133 62.521 61.300 0.147 0.000 1.365 380 I CB -0.514 37.549 38.000 0.105 0.000 1.064 380 I HN -0.041 nan 8.210 nan 0.000 0.410 381 R N 0.989 121.562 120.500 0.122 0.000 2.083 381 R HA -0.218 4.119 4.340 -0.004 0.000 0.237 381 R C 2.385 178.774 176.300 0.147 0.000 1.137 381 R CA 1.683 57.850 56.100 0.110 0.000 0.951 381 R CB -0.343 30.009 30.300 0.086 0.000 0.851 381 R HN 0.228 nan 8.270 nan 0.000 0.434 382 L N 1.307 122.641 121.223 0.185 0.000 2.131 382 L HA -0.149 4.189 4.340 -0.004 0.000 0.210 382 L C 1.718 178.743 176.870 0.259 0.000 1.092 382 L CA 1.909 56.892 54.840 0.239 0.000 0.759 382 L CB -0.669 41.547 42.059 0.262 0.000 0.903 382 L HN 0.197 nan 8.230 nan 0.000 0.435 383 N N -0.929 117.894 118.700 0.206 0.000 2.171 383 N HA -0.241 4.496 4.740 -0.004 0.000 0.184 383 N C 1.923 177.514 175.510 0.136 0.000 1.021 383 N CA 1.264 54.420 53.050 0.177 0.000 0.854 383 N CB -0.167 38.391 38.487 0.118 0.000 0.994 383 N HN 0.410 nan 8.380 nan 0.000 0.426 384 Q N 0.328 120.193 119.800 0.109 0.000 2.152 384 Q HA -0.050 4.287 4.340 -0.004 0.000 0.206 384 Q C 1.850 177.896 176.000 0.078 0.000 0.985 384 Q CA 1.431 57.276 55.803 0.070 0.000 0.863 384 Q CB -0.349 28.427 28.738 0.063 0.000 0.904 384 Q HN 0.506 nan 8.270 nan 0.000 0.422 385 L N -0.737 120.578 121.223 0.154 0.000 2.093 385 L HA -0.104 4.234 4.340 -0.004 0.000 0.208 385 L C 2.353 179.372 176.870 0.249 0.000 1.085 385 L CA 0.976 55.961 54.840 0.241 0.000 0.755 385 L CB -0.675 41.572 42.059 0.313 0.000 0.904 385 L HN 0.304 nan 8.230 nan 0.000 0.435 386 A N 0.311 123.199 122.820 0.113 0.000 1.898 386 A HA -0.138 4.180 4.320 -0.004 0.000 0.216 386 A C 2.133 179.416 177.584 -0.503 0.000 1.181 386 A CA 1.150 52.930 52.037 -0.428 0.000 0.620 386 A CB -0.401 18.385 19.000 -0.357 0.000 0.819 386 A HN 0.264 nan 8.150 nan 0.000 0.442 387 I N 0.220 120.632 120.570 -0.264 0.000 2.226 387 I HA -0.204 3.963 4.170 -0.004 0.000 0.245 387 I C 2.179 178.148 176.117 -0.247 0.000 1.100 387 I CA 1.468 62.603 61.300 -0.275 0.000 1.374 387 I CB -1.768 36.151 38.000 -0.135 0.000 1.057 387 I HN 0.448 nan 8.210 nan 0.000 0.413 388 E N -0.354 119.755 120.200 -0.152 0.000 2.150 388 E HA -0.194 4.153 4.350 -0.004 0.000 0.193 388 E C 2.187 178.673 176.600 -0.190 0.000 0.985 388 E CA 0.648 56.964 56.400 -0.140 0.000 0.814 388 E CB -0.068 29.577 29.700 -0.092 0.000 0.752 388 E HN 0.542 nan 8.360 nan 0.000 0.466 389 H N -0.022 118.940 119.070 -0.179 0.000 2.395 389 H HA -0.063 4.490 4.556 -0.004 0.000 0.299 389 H C 2.239 177.416 175.328 -0.253 0.000 1.070 389 H CA 0.998 56.966 56.048 -0.134 0.000 1.356 389 H CB 0.144 29.894 29.762 -0.020 0.000 1.401 389 H HN 0.140 nan 8.280 nan 0.000 0.524 390 L N 0.876 121.832 121.223 -0.444 0.000 2.109 390 L HA -0.070 4.267 4.340 -0.004 0.000 0.207 390 L C 1.954 178.657 176.870 -0.279 0.000 1.086 390 L CA 1.224 55.718 54.840 -0.576 0.000 0.760 390 L CB -0.518 40.842 42.059 -1.164 0.000 0.910 390 L HN 0.115 nan 8.230 nan 0.000 0.437 391 L N -0.214 120.871 121.223 -0.230 0.000 2.552 391 L HA 0.162 4.499 4.340 -0.004 0.000 0.227 391 L C 1.615 178.421 176.870 -0.107 0.000 1.146 391 L CA 0.658 55.408 54.840 -0.149 0.000 0.858 391 L CB -1.018 40.961 42.059 -0.134 0.000 0.969 391 L HN 0.599 nan 8.230 nan 0.000 0.451 392 G N -0.030 108.711 108.800 -0.099 0.000 2.148 392 G HA2 -0.362 3.595 3.960 -0.004 0.000 0.254 392 G HA3 -0.362 3.595 3.960 -0.004 0.000 0.254 392 G C 1.123 175.975 174.900 -0.080 0.000 0.981 392 G CA 0.724 45.784 45.100 -0.066 0.000 0.670 392 G HN 0.404 nan 8.290 nan 0.000 0.528 393 S N -0.422 115.211 115.700 -0.110 0.000 2.368 393 S HA 0.077 4.545 4.470 -0.004 0.000 0.224 393 S C 1.800 176.319 174.600 -0.135 0.000 1.029 393 S CA 1.255 59.391 58.200 -0.108 0.000 0.988 393 S CB -0.065 63.073 63.200 -0.103 0.000 0.838 393 S HN 0.597 nan 8.310 nan 0.000 0.462 394 R N 0.000 120.357 120.500 -0.239 0.000 2.786 394 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 394 R CA 0.000 55.922 56.100 -0.297 0.000 0.921 394 R CB 0.000 29.834 30.300 -0.776 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535