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 2rb9_1_D DATA FIRST_RESID 14 DATA SEQUENCE SMQQLINSLF MEAFANPWLA EQEDQARLDL AQLVAEGDRL AFSTDSYVID DATA SEQUENCE PLFFPGGNIG KLAICGTAND VAVSGAIPRY LSCGFILEEG LPMETLKAVV DATA SEQUENCE TSMAETARTA GIAIVTGDTK VVQRGAADKL FINTAGMGAI PTNIHWGAQT DATA SEQUENCE LTAGDILLVS GTLGDHGATI LNLREQLGLD GELVSDCAVL TPLIQTLRDI DATA SEQUENCE PGVKALRDAT RGGVNAVVHE FAAACGCGIE ISESALPVKP AVRGVCELLG DATA SEQUENCE LDALNFANEG KLVIAVERNA AEQVLAALHS HPLGKDAALI GEVVERKGVR DATA SEQUENCE LAGLYGVKRT LDLPHAEPLP RIC 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.594 174.600 -0.010 0.000 1.055 14 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 14 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 15 M N 3.877 123.470 119.600 -0.011 0.000 2.117 15 M HA 0.054 4.534 4.480 -0.000 0.000 0.262 15 M C 1.853 178.143 176.300 -0.017 0.000 1.065 15 M CA 2.270 57.561 55.300 -0.015 0.000 1.114 15 M CB -0.699 31.892 32.600 -0.015 0.000 1.361 15 M HN 0.821 nan 8.290 nan 0.000 0.408 16 Q N -0.395 119.397 119.800 -0.013 0.000 2.124 16 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 16 Q C 2.079 178.070 176.000 -0.015 0.000 0.977 16 Q CA 1.955 57.750 55.803 -0.014 0.000 0.850 16 Q CB -0.307 28.425 28.738 -0.010 0.000 0.901 16 Q HN 0.605 nan 8.270 nan 0.000 0.429 17 Q N -0.519 119.274 119.800 -0.011 0.000 2.245 17 Q HA 0.013 4.353 4.340 -0.000 0.000 0.201 17 Q C 1.725 177.721 176.000 -0.008 0.000 0.955 17 Q CA 1.014 56.812 55.803 -0.007 0.000 0.870 17 Q CB -0.140 28.595 28.738 -0.004 0.000 0.945 17 Q HN 0.521 nan 8.270 nan 0.000 0.461 18 L N -0.542 120.673 121.223 -0.014 0.000 2.017 18 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 18 L C 2.155 179.009 176.870 -0.026 0.000 1.073 18 L CA 1.151 55.980 54.840 -0.019 0.000 0.745 18 L CB -0.341 41.704 42.059 -0.023 0.000 0.894 18 L HN 0.263 nan 8.230 nan 0.000 0.432 19 I N -0.206 120.345 120.570 -0.032 0.000 2.179 19 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 19 I C 2.282 178.393 176.117 -0.010 0.000 1.088 19 I CA 1.533 62.805 61.300 -0.047 0.000 1.357 19 I CB -0.403 37.561 38.000 -0.060 0.000 1.051 19 I HN 0.339 nan 8.210 nan 0.000 0.409 20 N N 0.529 119.228 118.700 -0.002 0.000 2.149 20 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 20 N C 1.843 177.397 175.510 0.073 0.000 1.019 20 N CA 1.873 54.937 53.050 0.023 0.000 0.857 20 N CB -0.021 38.463 38.487 -0.006 0.000 0.997 20 N HN 0.148 nan 8.380 nan 0.000 0.426 21 S N -0.109 115.612 115.700 0.034 0.000 2.368 21 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 21 S C 1.692 176.301 174.600 0.015 0.000 1.030 21 S CA 0.831 59.048 58.200 0.029 0.000 0.999 21 S CB -0.468 62.735 63.200 0.005 0.000 0.844 21 S HN 0.368 nan 8.310 nan 0.000 0.459 22 L N 1.066 122.279 121.223 -0.015 0.000 2.012 22 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 22 L C 1.929 178.715 176.870 -0.140 0.000 1.073 22 L CA 1.715 56.505 54.840 -0.083 0.000 0.748 22 L CB -0.914 41.081 42.059 -0.107 0.000 0.891 22 L HN 0.300 nan 8.230 nan 0.000 0.431 23 F N -0.541 119.280 119.950 -0.215 0.000 2.069 23 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 23 F C 2.300 178.019 175.800 -0.134 0.000 1.113 23 F CA 2.014 59.880 58.000 -0.224 0.000 1.214 23 F CB -0.234 38.786 39.000 0.033 0.000 0.978 23 F HN 0.078 nan 8.300 nan 0.000 0.474 24 M N 0.005 119.791 119.600 0.310 0.000 2.175 24 M HA -0.181 4.299 4.480 -0.000 0.000 0.264 24 M C 2.221 178.565 176.300 0.073 0.000 1.063 24 M CA 1.543 56.995 55.300 0.252 0.000 1.119 24 M CB -1.467 31.259 32.600 0.210 0.000 1.377 24 M HN 0.348 nan 8.290 nan 0.000 0.415 25 E N 0.046 120.242 120.200 -0.006 0.000 2.046 25 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 25 E C 2.015 178.563 176.600 -0.087 0.000 0.982 25 E CA 1.080 57.460 56.400 -0.034 0.000 0.800 25 E CB 0.167 29.843 29.700 -0.039 0.000 0.756 25 E HN 0.404 nan 8.360 nan 0.000 0.449 26 A N 0.455 123.136 122.820 -0.232 0.000 1.902 26 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 26 A C 1.606 179.092 177.584 -0.163 0.000 1.181 26 A CA 1.140 52.995 52.037 -0.304 0.000 0.623 26 A CB -0.521 18.127 19.000 -0.587 0.000 0.818 26 A HN 0.293 nan 8.150 nan 0.000 0.443 27 F N 0.093 119.962 119.950 -0.135 0.000 2.765 27 F HA 0.454 4.981 4.527 0.000 0.000 0.302 27 F C 1.494 177.281 175.800 -0.022 0.000 1.111 27 F CA -0.822 57.093 58.000 -0.143 0.000 1.359 27 F CB -1.091 37.684 39.000 -0.376 0.000 1.097 27 F HN 0.168 nan 8.300 nan 0.000 0.577 28 A N 2.209 125.120 122.820 0.152 0.000 2.592 28 A HA 0.209 4.529 4.320 -0.000 0.000 0.250 28 A C 0.363 178.038 177.584 0.152 0.000 1.017 28 A CA 0.681 52.801 52.037 0.138 0.000 0.794 28 A CB -1.066 17.983 19.000 0.082 0.000 0.917 28 A HN 0.659 nan 8.150 nan 0.000 0.515 29 N N 0.924 119.728 118.700 0.173 0.000 3.020 29 N HA 0.582 5.322 4.740 -0.000 0.000 0.248 29 N C -2.823 172.743 175.510 0.093 0.000 1.480 29 N CA -1.464 51.694 53.050 0.180 0.000 0.874 29 N CB 0.764 39.462 38.487 0.352 0.000 1.433 29 N HN 0.036 nan 8.380 nan 0.000 0.530 30 P HA -0.043 nan 4.420 nan 0.000 0.218 30 P C 0.434 177.561 177.300 -0.289 0.000 1.149 30 P CA 1.227 64.129 63.100 -0.330 0.000 0.817 30 P CB 0.029 31.303 31.700 -0.711 0.000 0.785 31 W N -1.442 119.887 121.300 0.049 0.000 2.518 31 W HA 0.084 4.744 4.660 0.000 0.000 0.273 31 W C 1.707 178.255 176.519 0.048 0.000 1.247 31 W CA 0.100 57.459 57.345 0.023 0.000 1.288 31 W CB -0.851 28.601 29.460 -0.013 0.000 1.107 31 W HN -0.017 nan 8.180 nan 0.000 0.586 32 L N 0.726 122.131 121.223 0.304 0.000 2.249 32 L HA 0.138 4.478 4.340 -0.000 0.000 0.207 32 L C 2.522 179.495 176.870 0.172 0.000 1.090 32 L CA 1.628 56.622 54.840 0.255 0.000 0.802 32 L CB -1.160 41.084 42.059 0.308 0.000 0.947 32 L HN -0.154 nan 8.230 nan 0.000 0.453 33 A N -0.172 122.717 122.820 0.115 0.000 1.870 33 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 33 A C 1.563 179.182 177.584 0.058 0.000 1.286 33 A CA 2.046 54.123 52.037 0.066 0.000 0.682 33 A CB -0.871 18.137 19.000 0.012 0.000 0.844 33 A HN 0.418 nan 8.150 nan 0.000 0.460 34 E N 0.895 121.117 120.200 0.037 0.000 2.201 34 E HA 0.182 4.532 4.350 -0.000 0.000 0.272 34 E C -0.458 176.170 176.600 0.048 0.000 1.228 34 E CA -0.269 56.151 56.400 0.033 0.000 1.305 34 E CB -0.384 29.323 29.700 0.011 0.000 1.381 34 E HN 0.362 nan 8.360 nan 0.000 0.475 35 Q N 2.348 122.189 119.800 0.068 0.000 2.289 35 Q HA 0.044 4.384 4.340 -0.000 0.000 0.273 35 Q C 0.208 176.236 176.000 0.047 0.000 1.029 35 Q CA 0.425 56.272 55.803 0.073 0.000 0.896 35 Q CB 0.905 29.700 28.738 0.094 0.000 1.182 35 Q HN 0.564 nan 8.270 nan 0.000 0.385 36 E N 1.735 121.959 120.200 0.040 0.000 3.565 36 E HA 0.055 4.405 4.350 -0.000 0.000 0.475 36 E C 0.080 176.695 176.600 0.024 0.000 0.425 36 E CA -0.427 55.989 56.400 0.026 0.000 2.837 36 E CB 0.357 30.070 29.700 0.022 0.000 2.245 36 E HN 0.469 nan 8.360 nan 0.000 0.509 37 D N 0.648 121.059 120.400 0.017 0.000 2.340 37 D HA -0.023 4.617 4.640 -0.000 0.000 0.220 37 D C 0.272 176.582 176.300 0.017 0.000 1.039 37 D CA 0.534 54.542 54.000 0.014 0.000 0.866 37 D CB 0.451 41.256 40.800 0.009 0.000 0.913 37 D HN 0.178 nan 8.370 nan 0.000 0.523 38 Q N -0.278 119.535 119.800 0.022 0.000 2.472 38 Q HA 0.562 4.902 4.340 -0.000 0.000 0.281 38 Q C -1.420 174.600 176.000 0.032 0.000 0.997 38 Q CA -1.019 54.796 55.803 0.019 0.000 0.828 38 Q CB 1.300 30.040 28.738 0.003 0.000 1.443 38 Q HN -0.157 nan 8.270 nan 0.000 0.390 39 A N 1.789 124.625 122.820 0.027 0.000 2.332 39 A HA 0.706 5.026 4.320 -0.000 0.000 0.258 39 A C -0.405 177.182 177.584 0.006 0.000 1.087 39 A CA -0.443 51.617 52.037 0.038 0.000 0.802 39 A CB 0.432 19.429 19.000 -0.005 0.000 1.042 39 A HN 0.623 nan 8.150 nan 0.000 0.489 40 R N 0.688 121.220 120.500 0.053 0.000 2.473 40 R HA 0.472 4.812 4.340 -0.000 0.000 0.303 40 R C -1.612 174.727 176.300 0.063 0.000 1.002 40 R CA -0.212 55.907 56.100 0.031 0.000 0.884 40 R CB 1.303 31.629 30.300 0.043 0.000 1.173 40 R HN 0.636 nan 8.270 nan 0.000 0.464 41 L N 1.480 122.657 121.223 -0.076 0.000 2.325 41 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 41 L C 0.171 177.034 176.870 -0.012 0.000 1.023 41 L CA -0.965 53.778 54.840 -0.163 0.000 0.811 41 L CB 1.590 43.317 42.059 -0.553 0.000 1.249 41 L HN 0.451 nan 8.230 nan 0.000 0.431 42 D N 2.534 122.995 120.400 0.103 0.000 2.363 42 D HA 0.054 4.694 4.640 -0.000 0.000 0.263 42 D C 0.767 177.115 176.300 0.079 0.000 1.258 42 D CA 0.267 54.333 54.000 0.109 0.000 0.907 42 D CB 1.201 42.102 40.800 0.168 0.000 1.107 42 D HN 0.497 nan 8.370 nan 0.000 0.495 43 L N 3.797 125.045 121.223 0.041 0.000 2.179 43 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 43 L C 2.533 179.422 176.870 0.032 0.000 1.096 43 L CA 0.834 55.690 54.840 0.027 0.000 0.779 43 L CB -0.150 41.912 42.059 0.004 0.000 0.922 43 L HN 0.481 nan 8.230 nan 0.000 0.443 44 A N -0.558 122.283 122.820 0.035 0.000 1.908 44 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 44 A C 2.200 179.806 177.584 0.036 0.000 1.181 44 A CA 1.559 53.614 52.037 0.030 0.000 0.627 44 A CB -0.444 18.573 19.000 0.029 0.000 0.818 44 A HN 0.446 nan 8.150 nan 0.000 0.445 45 Q N -0.638 119.197 119.800 0.058 0.000 2.061 45 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 45 Q C 2.145 178.172 176.000 0.045 0.000 0.984 45 Q CA 1.611 57.452 55.803 0.064 0.000 0.846 45 Q CB -0.311 28.494 28.738 0.111 0.000 0.902 45 Q HN 0.712 nan 8.270 nan 0.000 0.421 46 L N -0.378 120.877 121.223 0.053 0.000 2.017 46 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 46 L C 2.363 179.235 176.870 0.004 0.000 1.073 46 L CA 0.764 55.621 54.840 0.029 0.000 0.745 46 L CB -0.436 41.649 42.059 0.044 0.000 0.894 46 L HN 0.085 nan 8.230 nan 0.000 0.432 47 V N 0.098 120.016 119.914 0.006 0.000 2.490 47 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 47 V C 2.668 178.757 176.094 -0.008 0.000 1.061 47 V CA 1.692 63.990 62.300 -0.004 0.000 1.064 47 V CB -0.798 31.025 31.823 -0.000 0.000 0.670 47 V HN 0.488 nan 8.190 nan 0.000 0.461 48 A N -0.912 121.907 122.820 -0.002 0.000 2.015 48 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 48 A C 2.215 179.789 177.584 -0.016 0.000 1.163 48 A CA 1.529 53.563 52.037 -0.005 0.000 0.646 48 A CB -0.300 18.703 19.000 0.004 0.000 0.806 48 A HN 0.603 nan 8.150 nan 0.000 0.448 49 E N -1.141 119.046 120.200 -0.022 0.000 2.122 49 E HA 0.240 4.590 4.350 -0.000 0.000 0.190 49 E C 0.973 177.539 176.600 -0.056 0.000 0.977 49 E CA 0.554 56.931 56.400 -0.039 0.000 0.820 49 E CB 0.156 29.830 29.700 -0.044 0.000 0.770 49 E HN 0.570 nan 8.360 nan 0.000 0.462 50 G N 0.383 109.152 108.800 -0.052 0.000 2.495 50 G HA2 0.054 4.014 3.960 -0.000 0.000 0.294 50 G HA3 0.054 4.014 3.960 -0.000 0.000 0.294 50 G C -0.971 173.898 174.900 -0.051 0.000 1.397 50 G CA -0.101 44.958 45.100 -0.068 0.000 0.790 50 G HN 0.056 nan 8.290 nan 0.000 0.486 51 D N -1.263 119.103 120.400 -0.057 0.000 2.389 51 D HA 0.125 4.765 4.640 -0.000 0.000 0.206 51 D C 0.734 177.016 176.300 -0.029 0.000 1.055 51 D CA 0.165 54.145 54.000 -0.034 0.000 0.856 51 D CB 0.689 41.474 40.800 -0.024 0.000 0.957 51 D HN 0.310 nan 8.370 nan 0.000 0.509 52 R N -0.012 120.463 120.500 -0.042 0.000 2.621 52 R HA 0.508 4.848 4.340 -0.000 0.000 0.292 52 R C -1.328 174.958 176.300 -0.024 0.000 0.969 52 R CA -0.975 55.109 56.100 -0.027 0.000 0.887 52 R CB 2.273 32.555 30.300 -0.029 0.000 1.180 52 R HN -0.041 nan 8.270 nan 0.000 0.450 53 L N 2.627 123.847 121.223 -0.006 0.000 2.261 53 L HA 0.468 4.808 4.340 -0.000 0.000 0.289 53 L C -0.366 176.533 176.870 0.048 0.000 1.059 53 L CA -0.024 54.821 54.840 0.007 0.000 0.816 53 L CB 1.109 43.161 42.059 -0.012 0.000 1.191 53 L HN 0.807 nan 8.230 nan 0.000 0.431 54 A N 5.040 127.890 122.820 0.050 0.000 2.450 54 A HA 0.443 4.763 4.320 -0.000 0.000 0.255 54 A C -0.899 176.796 177.584 0.185 0.000 1.096 54 A CA -0.033 52.055 52.037 0.085 0.000 0.778 54 A CB -0.174 18.850 19.000 0.041 0.000 1.031 54 A HN 0.622 nan 8.150 nan 0.000 0.494 55 F N 2.252 122.198 119.950 -0.006 0.000 2.585 55 F HA 0.612 5.139 4.527 -0.000 0.000 0.319 55 F C -0.446 175.353 175.800 -0.003 0.000 1.165 55 F CA -0.613 57.384 58.000 -0.004 0.000 0.949 55 F CB 1.791 40.789 39.000 -0.004 0.000 1.218 55 F HN 0.475 nan 8.300 nan 0.000 0.453 56 S N 2.989 118.491 115.700 -0.329 0.000 2.595 56 S HA 0.799 5.269 4.470 -0.000 0.000 0.281 56 S C -0.945 173.405 174.600 -0.418 0.000 1.117 56 S CA -0.848 57.140 58.200 -0.354 0.000 0.873 56 S CB 2.192 65.311 63.200 -0.135 0.000 1.108 56 S HN 0.730 nan 8.310 nan 0.000 0.477 57 T N 1.020 115.377 114.554 -0.328 0.000 2.916 57 T HA 0.601 4.951 4.350 -0.000 0.000 0.305 57 T C -2.260 172.337 174.700 -0.172 0.000 1.119 57 T CA -0.547 61.416 62.100 -0.227 0.000 1.008 57 T CB 1.256 69.973 68.868 -0.251 0.000 1.129 57 T HN 0.549 nan 8.240 nan 0.000 0.480 58 D N 1.450 121.765 120.400 -0.140 0.000 2.753 58 D HA 0.500 5.140 4.640 -0.000 0.000 0.224 58 D C -0.980 175.105 176.300 -0.359 0.000 1.213 58 D CA -0.392 53.430 54.000 -0.296 0.000 0.833 58 D CB 2.570 43.127 40.800 -0.405 0.000 1.607 58 D HN 0.463 nan 8.370 nan 0.000 0.463 59 S N 0.514 115.926 115.700 -0.480 0.000 2.593 59 S HA 0.608 5.078 4.470 -0.000 0.000 0.297 59 S C -1.042 173.156 174.600 -0.670 0.000 1.112 59 S CA -0.564 57.411 58.200 -0.374 0.000 1.043 59 S CB 0.897 63.967 63.200 -0.217 0.000 1.054 59 S HN 0.254 nan 8.310 nan 0.000 0.516 60 Y N 0.473 120.746 120.300 -0.046 0.000 2.338 60 Y HA 0.458 5.008 4.550 0.000 0.000 0.333 60 Y C 0.509 176.425 175.900 0.026 0.000 0.968 60 Y CA -0.948 57.144 58.100 -0.013 0.000 1.123 60 Y CB 1.435 39.902 38.460 0.013 0.000 1.165 60 Y HN 0.418 nan 8.280 nan 0.000 0.452 61 V N 1.224 121.187 119.914 0.082 0.000 3.111 61 V HA 0.380 4.500 4.120 -0.000 0.000 0.343 61 V C 0.146 176.331 176.094 0.151 0.000 1.417 61 V CA -0.530 61.803 62.300 0.055 0.000 1.142 61 V CB -0.451 31.150 31.823 -0.369 0.000 1.114 61 V HN 0.748 nan 8.190 nan 0.000 0.520 62 I N 2.180 122.860 120.570 0.183 0.000 2.815 62 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 62 I C -0.164 176.056 176.117 0.172 0.000 1.209 62 I CA 0.880 62.272 61.300 0.153 0.000 1.431 62 I CB 0.794 38.899 38.000 0.175 0.000 1.351 62 I HN 0.519 nan 8.210 nan 0.000 0.585 63 D N 8.996 129.465 120.400 0.116 0.000 2.696 63 D HA 0.485 5.125 4.640 -0.000 0.000 0.251 63 D C -2.618 173.728 176.300 0.077 0.000 1.188 63 D CA -1.794 52.277 54.000 0.119 0.000 0.876 63 D CB 1.887 42.749 40.800 0.103 0.000 1.334 63 D HN 0.152 nan 8.370 nan 0.000 0.540 64 P HA 0.160 nan 4.420 nan 0.000 0.276 64 P C 0.977 178.440 177.300 0.273 0.000 1.261 64 P CA -0.514 62.700 63.100 0.191 0.000 0.800 64 P CB 1.394 33.214 31.700 0.201 0.000 1.066 65 L N -1.000 120.379 121.223 0.260 0.000 2.141 65 L HA 0.008 4.348 4.340 -0.000 0.000 0.209 65 L C 0.680 177.539 176.870 -0.018 0.000 1.094 65 L CA 1.389 56.340 54.840 0.183 0.000 0.763 65 L CB -0.402 41.786 42.059 0.214 0.000 0.908 65 L HN 0.257 nan 8.230 nan 0.000 0.437 66 F N -0.798 119.225 119.950 0.121 0.000 2.546 66 F HA 0.540 5.067 4.527 0.000 0.000 0.320 66 F C -0.222 175.615 175.800 0.062 0.000 1.076 66 F CA -1.156 56.800 58.000 -0.072 0.000 0.928 66 F CB 1.931 40.887 39.000 -0.072 0.000 1.189 66 F HN -0.195 nan 8.300 nan 0.000 0.465 67 F N -0.203 119.858 119.950 0.185 0.000 2.719 67 F HA 0.694 5.221 4.527 0.000 0.000 0.309 67 F C -3.296 172.561 175.800 0.094 0.000 1.138 67 F CA -3.116 54.945 58.000 0.102 0.000 0.943 67 F CB 0.442 39.469 39.000 0.045 0.000 1.304 67 F HN 0.082 nan 8.300 nan 0.000 0.445 68 P HA 0.309 nan 4.420 nan 0.000 0.262 68 P C 0.683 178.120 177.300 0.227 0.000 1.199 68 P CA 1.591 64.793 63.100 0.169 0.000 0.763 68 P CB 0.686 32.469 31.700 0.138 0.000 0.790 69 G N 1.765 110.629 108.800 0.107 0.000 2.194 69 G HA2 0.059 4.019 3.960 -0.000 0.000 0.236 69 G HA3 0.059 4.019 3.960 -0.000 0.000 0.236 69 G C 0.345 175.269 174.900 0.041 0.000 0.987 69 G CA -0.133 45.040 45.100 0.122 0.000 0.635 69 G HN 0.989 nan 8.290 nan 0.000 0.520 70 G N -0.535 108.102 108.800 -0.272 0.000 2.335 70 G HA2 0.710 4.670 3.960 -0.000 0.000 0.291 70 G HA3 0.710 4.670 3.960 -0.000 0.000 0.291 70 G C -1.135 173.013 174.900 -1.254 0.000 1.261 70 G CA 0.494 45.269 45.100 -0.542 0.000 0.871 70 G HN 1.840 nan 8.290 nan 0.000 0.491 71 N N -2.170 115.934 118.700 -0.993 0.000 3.116 71 N HA 0.377 5.117 4.740 -0.000 0.000 0.244 71 N C 0.716 176.017 175.510 -0.348 0.000 1.485 71 N CA -0.337 52.137 53.050 -0.961 0.000 0.884 71 N CB 1.153 38.871 38.487 -1.282 0.000 1.415 71 N HN 0.699 nan 8.380 nan 0.000 0.524 72 I N -0.347 120.082 120.570 -0.233 0.000 2.335 72 I HA -0.116 4.054 4.170 -0.000 0.000 0.251 72 I C 1.762 177.814 176.117 -0.108 0.000 1.129 72 I CA 2.104 63.387 61.300 -0.028 0.000 1.402 72 I CB -0.445 37.589 38.000 0.057 0.000 1.069 72 I HN 0.821 nan 8.210 nan 0.000 0.424 73 G N 0.324 109.041 108.800 -0.138 0.000 2.404 73 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.214 73 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.214 73 G C 1.679 176.505 174.900 -0.122 0.000 1.189 73 G CA 0.804 45.863 45.100 -0.069 0.000 0.789 73 G HN 0.352 nan 8.290 nan 0.000 0.533 74 K N -0.298 120.023 120.400 -0.131 0.000 2.044 74 K HA -0.108 4.212 4.320 -0.000 0.000 0.210 74 K C 2.439 178.954 176.600 -0.142 0.000 1.049 74 K CA 1.408 57.629 56.287 -0.110 0.000 0.927 74 K CB -0.315 32.125 32.500 -0.101 0.000 0.713 74 K HN 0.225 nan 8.250 nan 0.000 0.443 75 L N 1.019 122.155 121.223 -0.146 0.000 2.042 75 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 75 L C 2.246 178.758 176.870 -0.597 0.000 1.076 75 L CA 2.161 56.878 54.840 -0.205 0.000 0.749 75 L CB -0.764 41.265 42.059 -0.050 0.000 0.893 75 L HN 0.279 nan 8.230 nan 0.000 0.432 76 A N -0.609 121.723 122.820 -0.813 0.000 1.972 76 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 76 A C 2.103 179.350 177.584 -0.563 0.000 1.169 76 A CA 1.829 53.146 52.037 -1.199 0.000 0.635 76 A CB -0.682 17.928 19.000 -0.651 0.000 0.810 76 A HN 0.449 nan 8.150 nan 0.000 0.446 77 I N -0.343 120.030 120.570 -0.328 0.000 2.235 77 I HA -0.180 3.990 4.170 -0.000 0.000 0.241 77 I C 2.641 178.675 176.117 -0.137 0.000 1.085 77 I CA 0.847 62.034 61.300 -0.189 0.000 1.378 77 I CB -1.868 36.051 38.000 -0.135 0.000 1.076 77 I HN 0.351 nan 8.210 nan 0.000 0.415 78 C N 1.300 120.522 119.300 -0.130 0.000 2.413 78 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 78 C C 3.054 178.022 174.990 -0.036 0.000 1.228 78 C CA 1.063 60.039 59.018 -0.070 0.000 1.731 78 C CB -1.791 25.916 27.740 -0.055 0.000 2.042 78 C HN 0.659 nan 8.230 nan 0.000 0.468 79 G N -0.170 108.620 108.800 -0.017 0.000 2.418 79 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 79 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 79 G C 1.695 176.659 174.900 0.107 0.000 1.158 79 G CA 1.719 46.886 45.100 0.112 0.000 0.771 79 G HN 0.525 nan 8.290 nan 0.000 0.545 80 T N 1.326 115.945 114.554 0.107 0.000 2.851 80 T HA 0.192 4.542 4.350 -0.000 0.000 0.262 80 T C 2.838 177.544 174.700 0.010 0.000 1.043 80 T CA 1.120 63.258 62.100 0.064 0.000 1.140 80 T CB -0.280 68.632 68.868 0.073 0.000 0.872 80 T HN 0.347 nan 8.240 nan 0.000 0.446 81 A N 2.696 125.508 122.820 -0.013 0.000 1.917 81 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 81 A C 2.218 179.797 177.584 -0.009 0.000 1.182 81 A CA 1.704 53.727 52.037 -0.023 0.000 0.633 81 A CB -0.661 18.315 19.000 -0.039 0.000 0.819 81 A HN 0.384 nan 8.150 nan 0.000 0.448 82 N N 0.434 119.133 118.700 -0.001 0.000 2.142 82 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 82 N C 1.145 176.665 175.510 0.016 0.000 1.023 82 N CA 1.472 54.526 53.050 0.006 0.000 0.852 82 N CB -0.524 37.965 38.487 0.003 0.000 0.998 82 N HN 0.433 nan 8.380 nan 0.000 0.424 83 D N 0.360 120.768 120.400 0.013 0.000 2.149 83 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 83 D C 2.029 178.339 176.300 0.017 0.000 0.990 83 D CA 0.517 54.523 54.000 0.009 0.000 0.839 83 D CB -0.164 40.629 40.800 -0.012 0.000 0.948 83 D HN 0.026 nan 8.370 nan 0.000 0.460 84 V N 1.202 121.123 119.914 0.013 0.000 2.283 84 V HA -0.184 3.936 4.120 -0.000 0.000 0.243 84 V C 2.520 178.630 176.094 0.027 0.000 1.039 84 V CA 1.735 64.046 62.300 0.019 0.000 1.016 84 V CB -0.809 31.020 31.823 0.010 0.000 0.650 84 V HN 0.179 nan 8.190 nan 0.000 0.449 85 A N 0.660 123.495 122.820 0.025 0.000 1.978 85 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 85 A C 2.285 179.933 177.584 0.107 0.000 1.170 85 A CA 2.037 54.099 52.037 0.041 0.000 0.636 85 A CB -0.796 18.218 19.000 0.022 0.000 0.810 85 A HN 0.715 nan 8.150 nan 0.000 0.448 86 V N -1.067 118.914 119.914 0.111 0.000 3.078 86 V HA -0.120 4.000 4.120 -0.000 0.000 0.265 86 V C 2.092 178.362 176.094 0.293 0.000 1.122 86 V CA 2.050 64.458 62.300 0.180 0.000 1.141 86 V CB -1.308 30.581 31.823 0.111 0.000 0.735 86 V HN 0.677 nan 8.190 nan 0.000 0.498 87 S N 0.018 115.828 115.700 0.183 0.000 2.489 87 S HA 0.335 4.805 4.470 -0.000 0.000 0.228 87 S C 1.837 176.429 174.600 -0.013 0.000 0.995 87 S CA 1.006 59.283 58.200 0.128 0.000 0.934 87 S CB 0.156 63.377 63.200 0.034 0.000 0.771 87 S HN 1.687 nan 8.310 nan 0.000 0.522 88 G N 0.656 109.465 108.800 0.014 0.000 2.213 88 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.226 88 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.226 88 G C 0.262 175.064 174.900 -0.163 0.000 0.992 88 G CA -0.131 44.809 45.100 -0.266 0.000 0.632 88 G HN 1.243 nan 8.290 nan 0.000 0.511 89 A N 0.372 123.133 122.820 -0.098 0.000 2.407 89 A HA 0.656 4.976 4.320 -0.000 0.000 0.248 89 A C 0.536 178.085 177.584 -0.058 0.000 1.082 89 A CA 0.098 52.086 52.037 -0.082 0.000 0.785 89 A CB 0.189 19.154 19.000 -0.057 0.000 1.020 89 A HN 0.779 nan 8.150 nan 0.000 0.489 90 I N 3.501 124.027 120.570 -0.074 0.000 2.337 90 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 90 I C -2.009 174.047 176.117 -0.101 0.000 1.046 90 I CA -1.762 59.493 61.300 -0.076 0.000 1.324 90 I CB 1.192 39.143 38.000 -0.081 0.000 1.409 90 I HN 0.406 nan 8.210 nan 0.000 0.494 91 P HA 0.135 nan 4.420 nan 0.000 0.267 91 P C -0.039 177.137 177.300 -0.206 0.000 1.205 91 P CA -0.168 62.863 63.100 -0.115 0.000 0.765 91 P CB 0.772 32.425 31.700 -0.079 0.000 0.828 92 R N 1.942 122.246 120.500 -0.326 0.000 2.350 92 R HA 0.198 4.538 4.340 -0.000 0.000 0.199 92 R C 0.013 175.856 176.300 -0.763 0.000 0.876 92 R CA 0.687 56.393 56.100 -0.656 0.000 1.062 92 R CB 0.375 30.043 30.300 -1.054 0.000 1.263 92 R HN 0.516 nan 8.270 nan 0.000 0.641 93 Y N 0.325 120.511 120.300 -0.191 0.000 2.421 93 Y HA 0.510 5.060 4.550 -0.000 0.000 0.339 93 Y C -0.565 175.254 175.900 -0.134 0.000 0.996 93 Y CA -1.099 56.861 58.100 -0.233 0.000 1.046 93 Y CB 2.149 40.433 38.460 -0.294 0.000 1.226 93 Y HN -0.238 nan 8.280 nan 0.000 0.445 94 L N 2.380 123.618 121.223 0.024 0.000 2.354 94 L HA 0.691 5.031 4.340 -0.000 0.000 0.264 94 L C -0.383 176.485 176.870 -0.003 0.000 1.008 94 L CA -0.458 54.380 54.840 -0.003 0.000 0.819 94 L CB 2.523 44.539 42.059 -0.071 0.000 1.339 94 L HN 0.713 nan 8.230 nan 0.000 0.420 95 S N 0.296 116.009 115.700 0.022 0.000 2.578 95 S HA 0.861 5.331 4.470 -0.000 0.000 0.301 95 S C -0.587 174.019 174.600 0.010 0.000 1.091 95 S CA -0.721 57.507 58.200 0.046 0.000 1.032 95 S CB 1.564 64.811 63.200 0.078 0.000 1.064 95 S HN 0.877 nan 8.310 nan 0.000 0.508 96 C N -0.173 119.161 119.300 0.057 0.000 2.551 96 C HA 0.933 5.393 4.460 -0.000 0.000 0.332 96 C C 0.136 175.132 174.990 0.011 0.000 1.139 96 C CA -0.415 58.583 59.018 -0.034 0.000 1.328 96 C CB 0.424 28.063 27.740 -0.168 0.000 1.903 96 C HN 1.214 nan 8.230 nan 0.000 0.459 97 G N 2.535 111.280 108.800 -0.092 0.000 2.502 97 G HA2 0.661 4.621 3.960 -0.000 0.000 0.311 97 G HA3 0.661 4.621 3.960 -0.000 0.000 0.311 97 G C -1.128 173.732 174.900 -0.066 0.000 1.270 97 G CA -0.308 44.789 45.100 -0.005 0.000 0.948 97 G HN 0.673 nan 8.290 nan 0.000 0.487 98 F N 1.486 121.532 119.950 0.160 0.000 2.404 98 F HA 0.546 5.073 4.527 0.000 0.000 0.339 98 F C 0.591 176.463 175.800 0.119 0.000 1.105 98 F CA -0.579 57.516 58.000 0.158 0.000 1.087 98 F CB 2.051 41.149 39.000 0.164 0.000 1.143 98 F HN 0.151 nan 8.300 nan 0.000 0.491 99 I N 4.825 125.581 120.570 0.311 0.000 2.382 99 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 99 I C -1.228 174.945 176.117 0.092 0.000 1.002 99 I CA -0.644 60.771 61.300 0.192 0.000 1.135 99 I CB 1.279 39.408 38.000 0.215 0.000 1.288 99 I HN 0.245 nan 8.210 nan 0.000 0.448 100 L N 6.065 127.320 121.223 0.054 0.000 2.329 100 L HA 0.414 4.754 4.340 -0.000 0.000 0.279 100 L C 0.144 176.985 176.870 -0.049 0.000 1.014 100 L CA -0.508 54.329 54.840 -0.004 0.000 0.814 100 L CB 1.662 43.728 42.059 0.012 0.000 1.257 100 L HN 0.524 nan 8.230 nan 0.000 0.424 101 E N 2.785 122.934 120.200 -0.085 0.000 2.289 101 E HA 0.063 4.413 4.350 -0.000 0.000 0.278 101 E C -0.326 176.251 176.600 -0.038 0.000 1.032 101 E CA -0.508 55.849 56.400 -0.071 0.000 0.854 101 E CB 0.786 30.431 29.700 -0.091 0.000 1.046 101 E HN 0.450 nan 8.360 nan 0.000 0.409 102 E N 2.601 122.786 120.200 -0.025 0.000 2.502 102 E HA -0.054 4.296 4.350 -0.000 0.000 0.261 102 E C 0.528 177.117 176.600 -0.017 0.000 0.974 102 E CA 1.402 57.792 56.400 -0.017 0.000 0.936 102 E CB 0.649 30.342 29.700 -0.011 0.000 0.926 102 E HN 0.911 nan 8.360 nan 0.000 0.459 103 G N 3.439 112.230 108.800 -0.016 0.000 2.175 103 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 103 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 103 G C 0.238 175.130 174.900 -0.014 0.000 0.982 103 G CA 0.231 45.322 45.100 -0.014 0.000 0.641 103 G HN 0.524 nan 8.290 nan 0.000 0.527 104 L N 2.738 123.952 121.223 -0.016 0.000 2.628 104 L HA 0.468 4.808 4.340 -0.000 0.000 0.274 104 L C -1.540 175.324 176.870 -0.010 0.000 1.209 104 L CA -1.034 53.800 54.840 -0.011 0.000 0.930 104 L CB 0.003 42.054 42.059 -0.013 0.000 1.183 104 L HN 0.004 nan 8.230 nan 0.000 0.492 105 P HA -0.036 nan 4.420 nan 0.000 0.262 105 P C 0.432 177.723 177.300 -0.014 0.000 1.182 105 P CA 0.006 63.099 63.100 -0.011 0.000 0.761 105 P CB 0.578 32.271 31.700 -0.012 0.000 0.795 106 M N 3.768 123.355 119.600 -0.022 0.000 2.202 106 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 106 M C 1.588 177.872 176.300 -0.027 0.000 1.063 106 M CA 1.910 57.193 55.300 -0.029 0.000 1.097 106 M CB -0.902 31.679 32.600 -0.032 0.000 1.382 106 M HN 0.269 nan 8.290 nan 0.000 0.413 107 E N -1.022 119.161 120.200 -0.027 0.000 2.150 107 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 107 E C 1.686 178.272 176.600 -0.023 0.000 0.985 107 E CA 1.722 58.102 56.400 -0.033 0.000 0.814 107 E CB -0.224 29.448 29.700 -0.047 0.000 0.752 107 E HN 0.567 nan 8.360 nan 0.000 0.466 108 T N 0.591 115.143 114.554 -0.003 0.000 2.737 108 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 108 T C 1.674 176.445 174.700 0.118 0.000 1.038 108 T CA 1.093 63.231 62.100 0.064 0.000 1.144 108 T CB -0.338 68.578 68.868 0.081 0.000 0.866 108 T HN 0.116 nan 8.240 nan 0.000 0.434 109 L N 1.317 122.568 121.223 0.046 0.000 2.042 109 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 109 L C 2.223 179.087 176.870 -0.010 0.000 1.076 109 L CA 1.825 56.667 54.840 0.003 0.000 0.749 109 L CB -0.488 41.531 42.059 -0.066 0.000 0.893 109 L HN 0.096 nan 8.230 nan 0.000 0.432 110 K N -0.680 119.710 120.400 -0.017 0.000 2.063 110 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 110 K C 2.081 178.692 176.600 0.020 0.000 1.048 110 K CA 1.377 57.647 56.287 -0.029 0.000 0.928 110 K CB -0.417 32.062 32.500 -0.035 0.000 0.713 110 K HN 0.496 nan 8.250 nan 0.000 0.442 111 A N 1.027 123.894 122.820 0.077 0.000 1.902 111 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 111 A C 2.387 180.109 177.584 0.231 0.000 1.181 111 A CA 1.480 53.616 52.037 0.165 0.000 0.623 111 A CB -0.657 18.461 19.000 0.197 0.000 0.818 111 A HN 0.074 nan 8.150 nan 0.000 0.443 112 V N -0.507 119.547 119.914 0.234 0.000 2.261 112 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 112 V C 2.584 178.764 176.094 0.144 0.000 1.047 112 V CA 1.986 64.370 62.300 0.140 0.000 1.015 112 V CB -0.777 31.133 31.823 0.145 0.000 0.642 112 V HN 0.366 nan 8.190 nan 0.000 0.446 113 V N -0.121 119.855 119.914 0.104 0.000 2.343 113 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 113 V C 2.592 178.709 176.094 0.037 0.000 1.051 113 V CA 2.662 65.000 62.300 0.063 0.000 1.036 113 V CB -1.001 30.713 31.823 -0.181 0.000 0.654 113 V HN 0.621 nan 8.190 nan 0.000 0.451 114 T N -0.789 113.772 114.554 0.010 0.000 2.720 114 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 114 T C 2.140 176.881 174.700 0.068 0.000 1.037 114 T CA 1.960 64.072 62.100 0.020 0.000 1.144 114 T CB -0.326 68.550 68.868 0.013 0.000 0.864 114 T HN 0.507 nan 8.240 nan 0.000 0.444 115 S N 0.521 116.269 115.700 0.079 0.000 2.368 115 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 115 S C 2.146 176.788 174.600 0.069 0.000 1.030 115 S CA 1.111 59.347 58.200 0.059 0.000 0.999 115 S CB -0.395 62.820 63.200 0.026 0.000 0.844 115 S HN 0.412 nan 8.310 nan 0.000 0.459 116 M N 0.955 120.631 119.600 0.128 0.000 2.080 116 M HA -0.110 4.370 4.480 -0.000 0.000 0.260 116 M C 2.520 178.927 176.300 0.178 0.000 1.068 116 M CA 1.726 57.115 55.300 0.148 0.000 1.109 116 M CB -0.672 32.102 32.600 0.289 0.000 1.342 116 M HN 0.496 nan 8.290 nan 0.000 0.405 117 A N 0.353 123.372 122.820 0.332 0.000 1.877 117 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 117 A C 1.920 179.582 177.584 0.131 0.000 1.186 117 A CA 1.795 54.014 52.037 0.302 0.000 0.620 117 A CB -0.702 18.454 19.000 0.261 0.000 0.822 117 A HN 0.552 nan 8.150 nan 0.000 0.443 118 E N -0.803 119.451 120.200 0.090 0.000 2.077 118 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 118 E C 2.080 178.701 176.600 0.036 0.000 0.989 118 E CA 1.588 58.020 56.400 0.053 0.000 0.800 118 E CB -0.344 29.381 29.700 0.041 0.000 0.746 118 E HN 0.597 nan 8.360 nan 0.000 0.452 119 T N 0.981 115.551 114.554 0.026 0.000 2.746 119 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 119 T C 2.035 176.730 174.700 -0.008 0.000 1.039 119 T CA 1.248 63.349 62.100 0.002 0.000 1.142 119 T CB -0.233 68.625 68.868 -0.018 0.000 0.866 119 T HN 0.250 nan 8.240 nan 0.000 0.444 120 A N 1.512 124.324 122.820 -0.013 0.000 1.898 120 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 120 A C 2.319 179.899 177.584 -0.007 0.000 1.181 120 A CA 1.578 53.594 52.037 -0.035 0.000 0.620 120 A CB -0.559 18.396 19.000 -0.074 0.000 0.819 120 A HN 0.377 nan 8.150 nan 0.000 0.442 121 R N -0.856 119.658 120.500 0.022 0.000 2.073 121 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 121 R C 2.183 178.497 176.300 0.024 0.000 1.134 121 R CA 1.972 58.093 56.100 0.035 0.000 0.952 121 R CB -0.570 29.761 30.300 0.051 0.000 0.850 121 R HN 0.501 nan 8.270 nan 0.000 0.433 122 T N 0.302 114.868 114.554 0.020 0.000 2.759 122 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 122 T C 1.584 176.290 174.700 0.011 0.000 1.042 122 T CA 1.448 63.558 62.100 0.018 0.000 1.140 122 T CB -0.170 68.709 68.868 0.019 0.000 0.864 122 T HN 0.424 nan 8.240 nan 0.000 0.455 123 A N 0.246 123.065 122.820 -0.002 0.000 2.208 123 A HA 0.500 4.820 4.320 -0.000 0.000 0.209 123 A C 1.845 179.414 177.584 -0.026 0.000 1.161 123 A CA 0.787 52.815 52.037 -0.015 0.000 0.782 123 A CB -0.722 18.261 19.000 -0.029 0.000 0.816 123 A HN 0.749 nan 8.150 nan 0.000 0.477 124 G N -0.647 108.143 108.800 -0.016 0.000 2.198 124 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.257 124 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.257 124 G C -0.038 174.826 174.900 -0.061 0.000 1.042 124 G CA 0.456 45.544 45.100 -0.021 0.000 0.791 124 G HN 0.493 nan 8.290 nan 0.000 0.502 125 I N 0.790 121.321 120.570 -0.064 0.000 2.377 125 I HA 0.605 4.775 4.170 -0.000 0.000 0.293 125 I C 0.703 176.776 176.117 -0.073 0.000 0.987 125 I CA -0.643 60.592 61.300 -0.109 0.000 1.185 125 I CB 1.860 39.797 38.000 -0.105 0.000 1.341 125 I HN 0.270 nan 8.210 nan 0.000 0.455 126 A N 7.569 130.333 122.820 -0.093 0.000 2.301 126 A HA 0.658 4.978 4.320 -0.000 0.000 0.298 126 A C -0.343 177.221 177.584 -0.033 0.000 1.185 126 A CA -0.440 51.598 52.037 0.001 0.000 0.830 126 A CB 0.226 19.244 19.000 0.029 0.000 1.112 126 A HN 0.691 nan 8.150 nan 0.000 0.508 127 I N 3.842 124.370 120.570 -0.069 0.000 2.291 127 I HA 0.142 4.312 4.170 -0.000 0.000 0.292 127 I C 1.148 177.280 176.117 0.025 0.000 1.064 127 I CA -0.174 61.031 61.300 -0.158 0.000 1.269 127 I CB 1.311 38.959 38.000 -0.587 0.000 1.418 127 I HN 0.600 nan 8.210 nan 0.000 0.485 128 V N 1.334 121.286 119.914 0.063 0.000 3.565 128 V HA 0.280 4.400 4.120 -0.000 0.000 0.260 128 V C 0.603 176.808 176.094 0.185 0.000 1.231 128 V CA 0.395 62.774 62.300 0.132 0.000 1.100 128 V CB 0.418 32.211 31.823 -0.050 0.000 0.807 128 V HN 0.726 nan 8.190 nan 0.000 0.454 129 T N -1.081 113.592 114.554 0.198 0.000 2.840 129 T HA 0.728 5.078 4.350 -0.000 0.000 0.317 129 T C -0.515 174.355 174.700 0.283 0.000 1.401 129 T CA 0.288 62.515 62.100 0.211 0.000 1.028 129 T CB 1.542 70.471 68.868 0.101 0.000 1.317 129 T HN 0.916 nan 8.240 nan 0.000 0.495 130 G N 1.234 110.134 108.800 0.165 0.000 2.606 130 G HA2 0.616 4.576 3.960 -0.000 0.000 0.300 130 G HA3 0.616 4.576 3.960 -0.000 0.000 0.300 130 G C -2.158 172.676 174.900 -0.109 0.000 1.360 130 G CA -0.415 44.737 45.100 0.087 0.000 0.783 130 G HN 0.801 nan 8.290 nan 0.000 0.484 131 D N -1.835 118.531 120.400 -0.058 0.000 2.706 131 D HA 0.636 5.276 4.640 -0.000 0.000 0.225 131 D C -1.092 175.267 176.300 0.098 0.000 1.241 131 D CA -0.116 53.868 54.000 -0.028 0.000 0.784 131 D CB 2.166 42.979 40.800 0.022 0.000 1.521 131 D HN 0.392 nan 8.370 nan 0.000 0.461 132 T N 2.692 117.288 114.554 0.069 0.000 2.921 132 T HA 0.546 4.896 4.350 -0.000 0.000 0.297 132 T C -0.997 173.754 174.700 0.085 0.000 1.013 132 T CA -0.897 61.289 62.100 0.143 0.000 0.990 132 T CB 1.454 70.377 68.868 0.091 0.000 1.023 132 T HN 0.109 nan 8.240 nan 0.000 0.447 133 K N 2.291 122.756 120.400 0.107 0.000 2.324 133 K HA 0.686 5.006 4.320 -0.000 0.000 0.253 133 K C -0.964 175.673 176.600 0.063 0.000 0.932 133 K CA -0.716 55.614 56.287 0.072 0.000 0.799 133 K CB 2.591 35.136 32.500 0.075 0.000 1.154 133 K HN 0.373 nan 8.250 nan 0.000 0.425 134 V N 2.920 122.856 119.914 0.036 0.000 2.459 134 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 134 V C 0.190 176.295 176.094 0.017 0.000 1.029 134 V CA -0.967 61.345 62.300 0.020 0.000 0.874 134 V CB 1.634 33.461 31.823 0.007 0.000 0.985 134 V HN 0.574 nan 8.190 nan 0.000 0.438 135 V N 2.429 122.348 119.914 0.008 0.000 3.096 135 V HA 0.700 4.820 4.120 -0.000 0.000 0.319 135 V C -0.312 175.781 176.094 -0.001 0.000 1.103 135 V CA -1.027 61.278 62.300 0.009 0.000 1.016 135 V CB 1.594 33.426 31.823 0.016 0.000 1.090 135 V HN 0.804 nan 8.190 nan 0.000 0.449 136 Q N 0.688 120.490 119.800 0.003 0.000 2.454 136 Q HA 0.393 4.733 4.340 -0.000 0.000 0.247 136 Q C -0.021 175.976 176.000 -0.005 0.000 1.028 136 Q CA -0.137 55.667 55.803 0.000 0.000 0.910 136 Q CB 0.185 28.927 28.738 0.005 0.000 1.276 136 Q HN 0.619 nan 8.270 nan 0.000 0.489 137 R N 0.749 121.245 120.500 -0.006 0.000 2.523 137 R HA 0.060 4.400 4.340 -0.000 0.000 0.281 137 R C 0.950 177.249 176.300 -0.001 0.000 0.969 137 R CA 1.269 57.365 56.100 -0.007 0.000 1.093 137 R CB -0.382 29.916 30.300 -0.004 0.000 0.917 137 R HN 0.993 nan 8.270 nan 0.000 0.408 138 G N 1.451 110.249 108.800 -0.003 0.000 2.241 138 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.244 138 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.244 138 G C 0.769 175.679 174.900 0.017 0.000 0.998 138 G CA 0.240 45.345 45.100 0.008 0.000 0.621 138 G HN 0.707 nan 8.290 nan 0.000 0.519 139 A N -0.325 122.502 122.820 0.011 0.000 2.178 139 A HA 0.799 5.119 4.320 -0.000 0.000 0.211 139 A C 1.227 178.833 177.584 0.037 0.000 1.157 139 A CA 1.810 53.864 52.037 0.028 0.000 0.780 139 A CB -0.055 18.960 19.000 0.025 0.000 0.828 139 A HN 2.251 nan 8.150 nan 0.000 0.476 140 A N -0.564 122.243 122.820 -0.022 0.000 2.547 140 A HA 0.515 4.835 4.320 -0.000 0.000 0.297 140 A C -1.641 175.825 177.584 -0.197 0.000 1.056 140 A CA -0.472 51.493 52.037 -0.121 0.000 0.688 140 A CB 0.750 19.567 19.000 -0.306 0.000 1.282 140 A HN 0.005 nan 8.150 nan 0.000 0.400 141 D N 1.744 122.021 120.400 -0.204 0.000 2.508 141 D HA 0.351 4.991 4.640 -0.000 0.000 0.224 141 D C 0.856 177.022 176.300 -0.224 0.000 1.171 141 D CA 0.776 54.715 54.000 -0.100 0.000 1.006 141 D CB -0.625 40.233 40.800 0.097 0.000 1.073 141 D HN 0.594 nan 8.370 nan 0.000 0.513 142 K N 0.488 120.776 120.400 -0.188 0.000 9.671 142 K HA -0.260 4.060 4.320 -0.000 0.000 0.509 142 K C 0.032 176.525 176.600 -0.178 0.000 0.371 142 K CA 1.171 57.385 56.287 -0.121 0.000 1.956 142 K CB -1.022 31.466 32.500 -0.021 0.000 0.711 142 K HN 0.435 nan 8.250 nan 0.000 1.081 143 L N 0.546 121.615 121.223 -0.257 0.000 2.676 143 L HA 0.477 4.817 4.340 -0.000 0.000 0.262 143 L C -1.703 175.164 176.870 -0.006 0.000 0.932 143 L CA -0.853 53.923 54.840 -0.107 0.000 0.932 143 L CB 1.104 43.213 42.059 0.084 0.000 1.355 143 L HN 0.091 nan 8.230 nan 0.000 0.421 144 F N 4.806 124.851 119.950 0.159 0.000 2.546 144 F HA 0.693 5.220 4.527 0.000 0.000 0.320 144 F C 0.032 175.920 175.800 0.146 0.000 1.076 144 F CA -1.190 56.892 58.000 0.137 0.000 0.928 144 F CB 1.983 41.040 39.000 0.095 0.000 1.189 144 F HN 0.124 nan 8.300 nan 0.000 0.465 145 I N 2.155 122.916 120.570 0.320 0.000 2.582 145 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 145 I C -0.764 175.446 176.117 0.154 0.000 1.066 145 I CA -0.764 60.605 61.300 0.116 0.000 1.053 145 I CB 2.192 40.188 38.000 -0.007 0.000 1.241 145 I HN 0.507 nan 8.210 nan 0.000 0.421 146 N N 3.899 122.626 118.700 0.045 0.000 2.362 146 N HA 0.516 5.256 4.740 -0.000 0.000 0.298 146 N C -1.247 174.278 175.510 0.025 0.000 1.048 146 N CA -0.117 52.968 53.050 0.058 0.000 0.858 146 N CB 2.219 40.714 38.487 0.013 0.000 1.218 146 N HN 0.742 nan 8.380 nan 0.000 0.488 147 T N -0.134 114.478 114.554 0.096 0.000 2.876 147 T HA 0.828 5.178 4.350 -0.000 0.000 0.289 147 T C -0.664 174.052 174.700 0.026 0.000 1.014 147 T CA -0.867 61.255 62.100 0.036 0.000 0.986 147 T CB 1.732 70.605 68.868 0.008 0.000 1.021 147 T HN 0.541 nan 8.240 nan 0.000 0.458 148 A N 1.133 123.964 122.820 0.019 0.000 2.401 148 A HA 1.022 5.342 4.320 -0.000 0.000 0.310 148 A C 0.054 177.685 177.584 0.079 0.000 1.075 148 A CA -0.618 51.427 52.037 0.015 0.000 0.746 148 A CB 1.623 20.668 19.000 0.075 0.000 1.277 148 A HN 1.509 nan 8.150 nan 0.000 0.425 149 G N 0.193 109.049 108.800 0.093 0.000 2.690 149 G HA2 0.731 4.691 3.960 -0.000 0.000 0.293 149 G HA3 0.731 4.691 3.960 -0.000 0.000 0.293 149 G C -0.814 174.213 174.900 0.213 0.000 1.399 149 G CA -0.301 44.871 45.100 0.119 0.000 0.890 149 G HN 1.486 nan 8.290 nan 0.000 0.485 150 M N -0.061 119.631 119.600 0.152 0.000 2.569 150 M HA 0.895 5.375 4.480 -0.000 0.000 0.279 150 M C -0.473 175.845 176.300 0.029 0.000 1.253 150 M CA -0.800 54.586 55.300 0.144 0.000 0.867 150 M CB 2.359 35.052 32.600 0.154 0.000 1.727 150 M HN 1.376 nan 8.290 nan 0.000 0.467 151 G N 0.486 109.294 108.800 0.013 0.000 2.576 151 G HA2 0.721 4.681 3.960 -0.000 0.000 0.290 151 G HA3 0.721 4.681 3.960 -0.000 0.000 0.290 151 G C -2.193 172.687 174.900 -0.033 0.000 1.442 151 G CA -0.449 44.622 45.100 -0.049 0.000 0.792 151 G HN 1.062 nan 8.290 nan 0.000 0.491 152 A N 0.175 122.963 122.820 -0.054 0.000 2.301 152 A HA 0.736 5.056 4.320 -0.000 0.000 0.298 152 A C 0.086 177.621 177.584 -0.082 0.000 1.185 152 A CA -0.509 51.496 52.037 -0.053 0.000 0.830 152 A CB 0.210 19.182 19.000 -0.047 0.000 1.112 152 A HN 0.646 nan 8.150 nan 0.000 0.508 153 I N 3.857 124.370 120.570 -0.096 0.000 2.352 153 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 153 I C -2.100 173.908 176.117 -0.182 0.000 1.036 153 I CA -1.860 59.346 61.300 -0.157 0.000 1.336 153 I CB 1.222 39.119 38.000 -0.172 0.000 1.407 153 I HN 0.408 nan 8.210 nan 0.000 0.497 154 P HA -0.060 nan 4.420 nan 0.000 0.265 154 P C 1.055 178.208 177.300 -0.244 0.000 1.187 154 P CA 0.130 63.111 63.100 -0.198 0.000 0.766 154 P CB 0.495 32.069 31.700 -0.210 0.000 0.820 155 T N -0.615 113.837 114.554 -0.170 0.000 2.849 155 T HA -0.202 4.148 4.350 -0.000 0.000 0.270 155 T C 1.233 175.814 174.700 -0.199 0.000 1.066 155 T CA 1.488 63.498 62.100 -0.150 0.000 1.130 155 T CB -0.834 68.000 68.868 -0.056 0.000 0.864 155 T HN 0.475 nan 8.240 nan 0.000 0.481 156 N N 1.200 119.785 118.700 -0.191 0.000 2.467 156 N HA 0.053 4.793 4.740 -0.000 0.000 0.184 156 N C 0.344 175.683 175.510 -0.284 0.000 1.106 156 N CA -0.017 52.950 53.050 -0.139 0.000 0.892 156 N CB -0.292 38.152 38.487 -0.072 0.000 0.969 156 N HN 0.487 nan 8.380 nan 0.000 0.454 157 I N 1.829 122.068 120.570 -0.551 0.000 2.304 157 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 157 I C -0.249 175.340 176.117 -0.880 0.000 1.018 157 I CA -0.463 60.396 61.300 -0.736 0.000 1.260 157 I CB 0.650 38.087 38.000 -0.937 0.000 1.390 157 I HN 0.018 nan 8.210 nan 0.000 0.475 158 H N 6.082 124.957 119.070 -0.325 0.000 2.348 158 H HA 0.183 4.739 4.556 0.000 0.000 0.232 158 H C -1.245 174.125 175.328 0.069 0.000 1.419 158 H CA -0.494 55.484 56.048 -0.117 0.000 1.416 158 H CB 0.344 30.079 29.762 -0.046 0.000 1.510 158 H HN 0.456 nan 8.280 nan 0.000 0.507 159 W N 1.408 122.721 121.300 0.022 0.000 2.361 159 W HA 0.555 5.215 4.660 -0.000 0.000 0.309 159 W C 0.576 177.089 176.519 -0.011 0.000 1.122 159 W CA -0.827 56.515 57.345 -0.006 0.000 1.208 159 W CB 1.716 31.165 29.460 -0.019 0.000 1.246 159 W HN 0.583 nan 8.180 nan 0.000 0.490 160 G N 0.321 109.218 108.800 0.162 0.000 2.691 160 G HA2 0.455 4.415 3.960 -0.000 0.000 0.298 160 G HA3 0.455 4.415 3.960 -0.000 0.000 0.298 160 G C 0.051 174.905 174.900 -0.078 0.000 1.471 160 G CA -0.202 44.929 45.100 0.053 0.000 0.912 160 G HN 0.501 nan 8.290 nan 0.000 0.553 161 A N 1.218 123.949 122.820 -0.149 0.000 2.067 161 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 161 A C 2.222 179.711 177.584 -0.158 0.000 1.158 161 A CA 2.029 53.879 52.037 -0.311 0.000 0.661 161 A CB -0.212 18.626 19.000 -0.270 0.000 0.801 161 A HN 0.831 nan 8.150 nan 0.000 0.452 162 Q N 0.569 120.329 119.800 -0.067 0.000 2.364 162 Q HA -0.155 4.185 4.340 -0.000 0.000 0.209 162 Q C 1.440 177.411 176.000 -0.047 0.000 0.977 162 Q CA 2.012 57.792 55.803 -0.039 0.000 0.885 162 Q CB -1.590 27.141 28.738 -0.011 0.000 0.941 162 Q HN 0.639 nan 8.270 nan 0.000 0.464 163 T N -1.698 112.821 114.554 -0.059 0.000 3.113 163 T HA 0.251 4.601 4.350 -0.000 0.000 0.256 163 T C 1.019 175.678 174.700 -0.068 0.000 1.131 163 T CA -0.307 61.765 62.100 -0.048 0.000 1.074 163 T CB -0.203 68.652 68.868 -0.021 0.000 0.944 163 T HN 0.147 nan 8.240 nan 0.000 0.516 164 L N 2.980 124.140 121.223 -0.105 0.000 2.439 164 L HA 0.452 4.792 4.340 -0.000 0.000 0.269 164 L C 0.674 177.504 176.870 -0.066 0.000 1.179 164 L CA -0.447 54.327 54.840 -0.110 0.000 0.828 164 L CB 0.533 42.492 42.059 -0.167 0.000 1.106 164 L HN 0.348 nan 8.230 nan 0.000 0.467 165 T N -0.974 113.548 114.554 -0.054 0.000 2.883 165 T HA 0.669 5.019 4.350 -0.000 0.000 0.296 165 T C -0.273 174.408 174.700 -0.031 0.000 1.117 165 T CA -0.900 61.178 62.100 -0.036 0.000 1.006 165 T CB 1.674 70.525 68.868 -0.029 0.000 1.191 165 T HN 0.676 nan 8.240 nan 0.000 0.508 166 A N 0.023 122.829 122.820 -0.023 0.000 2.567 166 A HA 0.517 4.837 4.320 -0.000 0.000 0.240 166 A C 1.624 179.197 177.584 -0.018 0.000 1.053 166 A CA 0.692 52.718 52.037 -0.019 0.000 0.755 166 A CB -1.335 17.656 19.000 -0.015 0.000 0.978 166 A HN 2.424 nan 8.150 nan 0.000 0.507 167 G N 2.057 110.846 108.800 -0.017 0.000 2.259 167 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 167 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 167 G C 0.003 174.891 174.900 -0.019 0.000 1.001 167 G CA 0.214 45.304 45.100 -0.016 0.000 0.627 167 G HN 0.824 nan 8.290 nan 0.000 0.501 168 D N 1.197 121.582 120.400 -0.026 0.000 2.400 168 D HA 0.423 5.063 4.640 -0.000 0.000 0.238 168 D C 0.825 177.111 176.300 -0.024 0.000 1.157 168 D CA 0.285 54.265 54.000 -0.033 0.000 0.889 168 D CB 0.779 41.549 40.800 -0.051 0.000 1.199 168 D HN 0.189 nan 8.370 nan 0.000 0.436 169 I N 1.580 122.134 120.570 -0.026 0.000 2.460 169 I HA 0.266 4.436 4.170 -0.000 0.000 0.298 169 I C -0.060 176.051 176.117 -0.010 0.000 0.989 169 I CA -0.809 60.481 61.300 -0.018 0.000 1.173 169 I CB 1.509 39.496 38.000 -0.021 0.000 1.338 169 I HN 0.167 nan 8.210 nan 0.000 0.456 170 L N 6.845 128.070 121.223 0.004 0.000 2.296 170 L HA 0.573 4.913 4.340 -0.000 0.000 0.286 170 L C -0.899 175.972 176.870 0.001 0.000 1.023 170 L CA -0.090 54.765 54.840 0.025 0.000 0.812 170 L CB 1.019 43.104 42.059 0.043 0.000 1.223 170 L HN 0.373 nan 8.230 nan 0.000 0.421 171 L N 5.283 126.503 121.223 -0.005 0.000 2.323 171 L HA 0.803 5.143 4.340 -0.000 0.000 0.265 171 L C -0.676 176.179 176.870 -0.025 0.000 1.012 171 L CA -1.268 53.557 54.840 -0.025 0.000 0.820 171 L CB 2.030 44.059 42.059 -0.051 0.000 1.334 171 L HN 0.423 nan 8.230 nan 0.000 0.427 172 V N -2.146 117.752 119.914 -0.026 0.000 2.715 172 V HA 0.460 4.580 4.120 -0.000 0.000 0.310 172 V C 0.711 176.793 176.094 -0.019 0.000 1.054 172 V CA -0.138 62.147 62.300 -0.026 0.000 0.928 172 V CB 1.655 33.464 31.823 -0.023 0.000 1.007 172 V HN 0.908 nan 8.190 nan 0.000 0.437 173 S N 1.385 117.074 115.700 -0.018 0.000 2.562 173 S HA 0.522 4.992 4.470 -0.000 0.000 0.221 173 S C 0.800 175.417 174.600 0.029 0.000 0.975 173 S CA 0.442 58.638 58.200 -0.006 0.000 0.918 173 S CB -0.376 62.815 63.200 -0.015 0.000 0.772 173 S HN 1.955 nan 8.310 nan 0.000 0.531 174 G N 0.667 109.485 108.800 0.030 0.000 2.490 174 G HA2 0.440 4.400 3.960 -0.000 0.000 0.308 174 G HA3 0.440 4.400 3.960 -0.000 0.000 0.308 174 G C -0.748 174.173 174.900 0.035 0.000 1.286 174 G CA -0.223 44.904 45.100 0.045 0.000 0.825 174 G HN 0.463 nan 8.290 nan 0.000 0.479 175 T N -0.613 113.965 114.554 0.040 0.000 2.900 175 T HA 0.548 4.898 4.350 -0.000 0.000 0.307 175 T C 0.336 175.059 174.700 0.038 0.000 1.065 175 T CA -0.199 61.922 62.100 0.035 0.000 1.105 175 T CB 0.693 69.585 68.868 0.039 0.000 0.979 175 T HN 0.502 nan 8.240 nan 0.000 0.544 176 L N 2.144 123.386 121.223 0.031 0.000 2.309 176 L HA 0.591 4.931 4.340 -0.000 0.000 0.282 176 L C 1.493 178.413 176.870 0.084 0.000 1.036 176 L CA -0.346 54.516 54.840 0.036 0.000 0.806 176 L CB 1.201 43.256 42.059 -0.006 0.000 1.220 176 L HN 1.141 nan 8.230 nan 0.000 0.429 177 G N 1.061 109.944 108.800 0.139 0.000 2.176 177 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 177 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 177 G C 0.571 175.605 174.900 0.225 0.000 0.979 177 G CA 0.209 45.480 45.100 0.285 0.000 0.641 177 G HN 0.751 nan 8.290 nan 0.000 0.530 178 D N -0.205 120.280 120.400 0.141 0.000 2.116 178 D HA -0.143 4.497 4.640 -0.000 0.000 0.193 178 D C 1.681 178.017 176.300 0.060 0.000 0.998 178 D CA 1.800 55.859 54.000 0.098 0.000 0.836 178 D CB -0.054 40.802 40.800 0.095 0.000 0.951 178 D HN 0.656 nan 8.370 nan 0.000 0.449 179 H N 0.416 119.482 119.070 -0.006 0.000 2.299 179 H HA -0.030 4.526 4.556 -0.000 0.000 0.302 179 H C 2.176 177.410 175.328 -0.157 0.000 1.078 179 H CA 2.339 58.338 56.048 -0.082 0.000 1.323 179 H CB -0.561 29.154 29.762 -0.079 0.000 1.381 179 H HN 0.098 nan 8.280 nan 0.000 0.498 180 G N 0.107 108.820 108.800 -0.145 0.000 2.476 180 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 180 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 180 G C 1.909 176.476 174.900 -0.554 0.000 1.164 180 G CA 1.227 46.125 45.100 -0.336 0.000 0.768 180 G HN 0.635 nan 8.290 nan 0.000 0.560 181 A N 0.053 122.606 122.820 -0.445 0.000 1.933 181 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 181 A C 2.534 179.965 177.584 -0.255 0.000 1.175 181 A CA 2.434 54.248 52.037 -0.371 0.000 0.628 181 A CB -0.934 18.020 19.000 -0.077 0.000 0.814 181 A HN 0.309 nan 8.150 nan 0.000 0.444 182 T N 0.537 114.956 114.554 -0.225 0.000 2.684 182 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 182 T C 1.750 176.306 174.700 -0.240 0.000 1.036 182 T CA 1.560 63.551 62.100 -0.182 0.000 1.148 182 T CB -0.272 68.510 68.868 -0.143 0.000 0.863 182 T HN 0.316 nan 8.240 nan 0.000 0.436 183 I N 0.877 121.204 120.570 -0.404 0.000 2.353 183 I HA 0.010 4.180 4.170 -0.000 0.000 0.248 183 I C 2.316 178.287 176.117 -0.243 0.000 1.119 183 I CA 0.921 62.005 61.300 -0.360 0.000 1.417 183 I CB -1.371 36.332 38.000 -0.494 0.000 1.078 183 I HN 0.259 nan 8.210 nan 0.000 0.421 184 L N 0.712 121.763 121.223 -0.287 0.000 2.046 184 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 184 L C 2.360 179.142 176.870 -0.146 0.000 1.077 184 L CA 1.722 56.424 54.840 -0.231 0.000 0.747 184 L CB -0.714 41.147 42.059 -0.329 0.000 0.896 184 L HN 0.316 nan 8.230 nan 0.000 0.432 185 N N 0.336 118.956 118.700 -0.134 0.000 2.104 185 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 185 N C 1.823 177.304 175.510 -0.049 0.000 1.024 185 N CA 1.423 54.428 53.050 -0.074 0.000 0.853 185 N CB -0.147 38.307 38.487 -0.055 0.000 1.008 185 N HN 0.200 nan 8.380 nan 0.000 0.424 186 L N -0.247 120.945 121.223 -0.052 0.000 2.027 186 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 186 L C 2.610 179.469 176.870 -0.019 0.000 1.074 186 L CA 0.907 55.736 54.840 -0.018 0.000 0.745 186 L CB -0.310 41.751 42.059 0.004 0.000 0.898 186 L HN 0.184 nan 8.230 nan 0.000 0.433 187 R N 0.204 120.679 120.500 -0.042 0.000 2.090 187 R HA -0.062 4.278 4.340 -0.000 0.000 0.228 187 R C 1.542 177.826 176.300 -0.027 0.000 1.110 187 R CA 1.013 57.095 56.100 -0.031 0.000 0.973 187 R CB -0.193 30.077 30.300 -0.050 0.000 0.869 187 R HN 0.497 nan 8.270 nan 0.000 0.440 188 E N 0.734 120.912 120.200 -0.037 0.000 2.481 188 E HA 0.041 4.391 4.350 -0.000 0.000 0.198 188 E C -0.505 176.084 176.600 -0.018 0.000 1.027 188 E CA -0.181 56.203 56.400 -0.027 0.000 0.900 188 E CB 0.382 30.060 29.700 -0.036 0.000 0.993 188 E HN 0.184 nan 8.360 nan 0.000 0.482 189 Q N 0.473 120.263 119.800 -0.016 0.000 2.447 189 Q HA -0.199 4.141 4.340 -0.000 0.000 0.348 189 Q C 0.411 176.407 176.000 -0.008 0.000 1.421 189 Q CA 0.163 55.961 55.803 -0.008 0.000 0.978 189 Q CB -1.578 27.159 28.738 -0.002 0.000 1.191 189 Q HN 0.435 nan 8.270 nan 0.000 0.371 190 L N -0.911 120.304 121.223 -0.013 0.000 2.591 190 L HA 0.114 4.454 4.340 -0.000 0.000 0.228 190 L C 1.511 178.380 176.870 -0.003 0.000 1.133 190 L CA 0.727 55.562 54.840 -0.009 0.000 0.880 190 L CB 0.015 42.065 42.059 -0.015 0.000 1.033 190 L HN 0.770 nan 8.230 nan 0.000 0.450 191 G N 0.562 109.362 108.800 -0.001 0.000 2.136 191 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.242 191 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.242 191 G C 0.440 175.342 174.900 0.005 0.000 0.989 191 G CA 0.078 45.180 45.100 0.003 0.000 0.682 191 G HN 0.341 nan 8.290 nan 0.000 0.522 192 L N 0.534 121.759 121.223 0.003 0.000 2.965 192 L HA 0.290 4.630 4.340 -0.000 0.000 0.254 192 L C 0.101 176.976 176.870 0.010 0.000 1.220 192 L CA -0.815 54.028 54.840 0.006 0.000 1.023 192 L CB 0.188 42.249 42.059 0.004 0.000 1.355 192 L HN -0.007 nan 8.230 nan 0.000 0.545 193 D N 1.397 121.804 120.400 0.011 0.000 2.533 193 D HA 0.227 4.867 4.640 -0.000 0.000 0.236 193 D C 1.320 177.632 176.300 0.019 0.000 1.137 193 D CA 1.579 55.589 54.000 0.018 0.000 0.867 193 D CB 1.118 41.929 40.800 0.018 0.000 1.170 193 D HN 0.353 nan 8.370 nan 0.000 0.474 194 G N 2.346 111.161 108.800 0.025 0.000 2.217 194 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 194 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 194 G C 0.900 175.814 174.900 0.024 0.000 0.990 194 G CA -0.057 45.057 45.100 0.024 0.000 0.627 194 G HN 0.493 nan 8.290 nan 0.000 0.522 195 E N -0.398 119.816 120.200 0.023 0.000 2.431 195 E HA 0.346 4.696 4.350 -0.000 0.000 0.200 195 E C 0.894 177.510 176.600 0.027 0.000 0.995 195 E CA 0.345 56.758 56.400 0.023 0.000 0.915 195 E CB 0.695 30.406 29.700 0.019 0.000 0.930 195 E HN 0.563 nan 8.360 nan 0.000 0.496 196 L N 0.640 121.880 121.223 0.029 0.000 2.381 196 L HA 0.483 4.823 4.340 -0.000 0.000 0.268 196 L C -0.756 176.144 176.870 0.050 0.000 0.997 196 L CA -0.938 53.920 54.840 0.031 0.000 0.818 196 L CB 2.556 44.620 42.059 0.009 0.000 1.310 196 L HN -0.327 nan 8.230 nan 0.000 0.416 197 V N 0.804 120.757 119.914 0.064 0.000 2.686 197 V HA 0.338 4.458 4.120 -0.000 0.000 0.306 197 V C -0.053 176.114 176.094 0.121 0.000 1.065 197 V CA -0.664 61.695 62.300 0.099 0.000 0.894 197 V CB 1.993 33.868 31.823 0.087 0.000 1.004 197 V HN 0.798 nan 8.190 nan 0.000 0.424 198 S N 1.941 117.758 115.700 0.196 0.000 2.568 198 S HA 0.074 4.544 4.470 -0.000 0.000 0.282 198 S C 0.843 175.567 174.600 0.208 0.000 1.338 198 S CA 0.165 58.515 58.200 0.250 0.000 1.045 198 S CB 0.560 64.055 63.200 0.490 0.000 0.873 198 S HN 0.972 nan 8.310 nan 0.000 0.516 199 D N 1.498 122.005 120.400 0.178 0.000 2.325 199 D HA 0.021 4.661 4.640 -0.000 0.000 0.225 199 D C 0.968 177.328 176.300 0.099 0.000 1.096 199 D CA -0.323 53.748 54.000 0.119 0.000 0.844 199 D CB -1.610 39.245 40.800 0.093 0.000 0.925 199 D HN 0.523 nan 8.370 nan 0.000 0.513 200 C N 0.610 119.987 119.300 0.128 0.000 2.517 200 C HA 0.654 5.114 4.460 -0.000 0.000 0.403 200 C C 0.551 175.574 174.990 0.054 0.000 1.467 200 C CA -0.888 58.174 59.018 0.073 0.000 1.542 200 C CB -1.441 26.374 27.740 0.125 0.000 2.482 200 C HN 0.518 nan 8.230 nan 0.000 0.610 201 A N 3.746 126.581 122.820 0.025 0.000 2.605 201 A HA 0.665 4.985 4.320 -0.000 0.000 0.294 201 A C -0.800 176.786 177.584 0.004 0.000 1.062 201 A CA -0.549 51.501 52.037 0.022 0.000 0.682 201 A CB 0.736 19.760 19.000 0.040 0.000 1.278 201 A HN 1.293 nan 8.150 nan 0.000 0.410 202 V N 2.498 122.411 119.914 -0.001 0.000 2.470 202 V HA 0.153 4.273 4.120 -0.000 0.000 0.276 202 V C 0.875 176.961 176.094 -0.013 0.000 1.040 202 V CA 0.264 62.556 62.300 -0.012 0.000 1.008 202 V CB 0.777 32.590 31.823 -0.017 0.000 0.990 202 V HN 0.741 nan 8.190 nan 0.000 0.477 203 L N 3.474 124.684 121.223 -0.021 0.000 2.607 203 L HA 0.033 4.373 4.340 -0.000 0.000 0.228 203 L C 2.183 179.017 176.870 -0.059 0.000 1.123 203 L CA 0.156 54.974 54.840 -0.038 0.000 0.890 203 L CB -0.288 41.756 42.059 -0.025 0.000 1.103 203 L HN 0.775 nan 8.230 nan 0.000 0.468 204 T N 0.851 115.379 114.554 -0.043 0.000 2.653 204 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 204 T C -0.498 174.156 174.700 -0.076 0.000 1.035 204 T CA 1.654 63.729 62.100 -0.040 0.000 1.154 204 T CB -1.069 67.779 68.868 -0.034 0.000 0.862 204 T HN 0.246 nan 8.240 nan 0.000 0.441 205 P HA 0.001 nan 4.420 nan 0.000 0.218 205 P C 1.584 178.646 177.300 -0.397 0.000 1.149 205 P CA 0.529 63.510 63.100 -0.198 0.000 0.817 205 P CB -0.128 31.477 31.700 -0.158 0.000 0.785 206 L N -0.919 120.035 121.223 -0.448 0.000 2.072 206 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 206 L C 2.125 178.913 176.870 -0.138 0.000 1.079 206 L CA 1.609 56.236 54.840 -0.356 0.000 0.752 206 L CB -0.993 40.925 42.059 -0.235 0.000 0.906 206 L HN -0.159 nan 8.230 nan 0.000 0.436 207 I N -0.746 119.781 120.570 -0.073 0.000 2.394 207 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 207 I C 2.248 178.414 176.117 0.081 0.000 1.136 207 I CA 0.605 61.920 61.300 0.026 0.000 1.425 207 I CB -0.387 37.663 38.000 0.084 0.000 1.079 207 I HN 0.342 nan 8.210 nan 0.000 0.425 208 Q N 0.280 120.093 119.800 0.022 0.000 2.224 208 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 208 Q C 2.424 178.451 176.000 0.044 0.000 0.970 208 Q CA 2.046 57.870 55.803 0.036 0.000 0.865 208 Q CB -0.729 28.011 28.738 0.003 0.000 0.922 208 Q HN 0.660 nan 8.270 nan 0.000 0.445 209 T N -1.587 112.978 114.554 0.019 0.000 2.833 209 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 209 T C 1.882 176.613 174.700 0.052 0.000 1.054 209 T CA 0.883 63.003 62.100 0.034 0.000 1.135 209 T CB -0.274 68.609 68.868 0.025 0.000 0.869 209 T HN 0.218 nan 8.240 nan 0.000 0.466 210 L N -0.263 121.003 121.223 0.072 0.000 2.341 210 L HA 0.228 4.568 4.340 -0.000 0.000 0.214 210 L C 3.112 180.143 176.870 0.268 0.000 1.115 210 L CA 0.395 55.297 54.840 0.103 0.000 0.820 210 L CB -0.374 41.682 42.059 -0.006 0.000 0.944 210 L HN 0.166 nan 8.230 nan 0.000 0.452 211 R N 0.149 120.809 120.500 0.268 0.000 2.115 211 R HA -0.093 4.247 4.340 -0.000 0.000 0.226 211 R C 1.220 177.588 176.300 0.112 0.000 1.100 211 R CA 1.044 57.267 56.100 0.206 0.000 0.980 211 R CB -0.205 30.137 30.300 0.069 0.000 0.875 211 R HN 0.306 nan 8.270 nan 0.000 0.445 212 D N 0.770 121.223 120.400 0.088 0.000 2.289 212 D HA 0.044 4.684 4.640 -0.000 0.000 0.207 212 D C 0.887 177.220 176.300 0.055 0.000 0.966 212 D CA 0.673 54.706 54.000 0.055 0.000 0.868 212 D CB 0.200 41.025 40.800 0.043 0.000 0.943 212 D HN 0.293 nan 8.370 nan 0.000 0.514 213 I N -2.444 118.169 120.570 0.071 0.000 2.740 213 I HA 0.547 4.717 4.170 -0.000 0.000 0.303 213 I C -2.639 173.523 176.117 0.075 0.000 1.044 213 I CA -2.408 58.926 61.300 0.057 0.000 1.064 213 I CB 2.225 40.247 38.000 0.038 0.000 1.249 213 I HN -0.355 nan 8.210 nan 0.000 0.433 214 P HA 0.428 nan 4.420 nan 0.000 0.277 214 P C 0.347 177.675 177.300 0.047 0.000 1.240 214 P CA 0.175 63.315 63.100 0.067 0.000 0.798 214 P CB 1.528 33.256 31.700 0.047 0.000 0.979 215 G N -0.020 108.811 108.800 0.052 0.000 3.345 215 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.199 215 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.199 215 G C -0.325 174.558 174.900 -0.029 0.000 1.057 215 G CA -0.299 44.805 45.100 0.006 0.000 0.865 215 G HN 0.511 nan 8.290 nan 0.000 0.449 216 V N 2.311 122.194 119.914 -0.052 0.000 2.521 216 V HA 0.334 4.454 4.120 -0.000 0.000 0.286 216 V C 1.207 177.197 176.094 -0.172 0.000 1.034 216 V CA 1.004 63.150 62.300 -0.256 0.000 1.045 216 V CB 1.394 32.831 31.823 -0.644 0.000 0.974 216 V HN 0.432 nan 8.190 nan 0.000 0.480 217 K N 3.038 123.315 120.400 -0.205 0.000 2.387 217 K HA 0.539 4.859 4.320 -0.000 0.000 0.197 217 K C 0.347 176.866 176.600 -0.134 0.000 1.127 217 K CA 0.636 56.873 56.287 -0.083 0.000 0.950 217 K CB 1.033 33.481 32.500 -0.087 0.000 1.017 217 K HN 0.737 nan 8.250 nan 0.000 0.519 218 A N 1.163 123.802 122.820 -0.301 0.000 2.574 218 A HA 0.701 5.021 4.320 -0.000 0.000 0.297 218 A C -2.098 175.341 177.584 -0.242 0.000 1.062 218 A CA -0.609 51.255 52.037 -0.288 0.000 0.686 218 A CB 1.626 20.274 19.000 -0.586 0.000 1.285 218 A HN 0.068 nan 8.150 nan 0.000 0.403 219 L N 1.022 122.207 121.223 -0.063 0.000 2.543 219 L HA 0.760 5.100 4.340 -0.000 0.000 0.265 219 L C -0.849 176.098 176.870 0.127 0.000 0.945 219 L CA 0.069 54.891 54.840 -0.030 0.000 0.869 219 L CB 1.691 43.567 42.059 -0.304 0.000 1.294 219 L HN 0.854 nan 8.230 nan 0.000 0.405 220 R N 2.103 122.683 120.500 0.134 0.000 2.698 220 R HA 0.517 4.857 4.340 -0.000 0.000 0.275 220 R C -1.488 174.816 176.300 0.007 0.000 1.001 220 R CA -0.977 55.174 56.100 0.085 0.000 0.896 220 R CB 2.023 32.381 30.300 0.097 0.000 1.218 220 R HN 0.761 nan 8.270 nan 0.000 0.462 221 D N 0.535 120.935 120.400 -0.000 0.000 2.383 221 D HA 0.383 5.023 4.640 -0.000 0.000 0.248 221 D C -0.467 175.807 176.300 -0.044 0.000 1.170 221 D CA -0.675 53.313 54.000 -0.020 0.000 0.977 221 D CB 0.903 41.697 40.800 -0.011 0.000 1.120 221 D HN 0.521 nan 8.370 nan 0.000 0.481 222 A N 0.162 122.955 122.820 -0.044 0.000 3.159 222 A HA 0.466 4.786 4.320 -0.000 0.000 0.330 222 A C 0.622 178.186 177.584 -0.033 0.000 1.032 222 A CA -0.194 51.811 52.037 -0.053 0.000 0.841 222 A CB -0.386 18.577 19.000 -0.062 0.000 1.093 222 A HN 0.638 nan 8.150 nan 0.000 0.478 223 T N -1.210 113.322 114.554 -0.037 0.000 3.203 223 T HA 0.209 4.559 4.350 -0.000 0.000 0.183 223 T C 0.964 175.650 174.700 -0.022 0.000 0.730 223 T CA -0.032 62.048 62.100 -0.034 0.000 2.473 223 T CB -0.348 68.491 68.868 -0.049 0.000 2.163 223 T HN 0.520 nan 8.240 nan 0.000 0.381 224 R N 1.553 122.031 120.500 -0.038 0.000 2.504 224 R HA 0.298 4.638 4.340 -0.000 0.000 0.291 224 R C 1.338 177.618 176.300 -0.032 0.000 0.974 224 R CA 1.185 57.264 56.100 -0.034 0.000 1.077 224 R CB -0.598 29.667 30.300 -0.058 0.000 0.926 224 R HN 1.054 nan 8.270 nan 0.000 0.407 225 G N 2.411 111.201 108.800 -0.017 0.000 2.199 225 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 225 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 225 G C 0.687 175.575 174.900 -0.021 0.000 0.982 225 G CA 0.108 45.191 45.100 -0.027 0.000 0.632 225 G HN 1.429 nan 8.290 nan 0.000 0.529 226 G N -1.408 107.388 108.800 -0.006 0.000 2.601 226 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.261 226 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.261 226 G C 1.097 175.969 174.900 -0.047 0.000 1.289 226 G CA 1.282 46.379 45.100 -0.004 0.000 0.920 226 G HN 1.305 nan 8.290 nan 0.000 0.571 227 V N 0.839 120.720 119.914 -0.055 0.000 2.427 227 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 227 V C 2.739 178.781 176.094 -0.087 0.000 1.051 227 V CA 2.595 64.840 62.300 -0.092 0.000 1.048 227 V CB -0.680 31.093 31.823 -0.083 0.000 0.666 227 V HN 0.774 nan 8.190 nan 0.000 0.456 228 N N 0.913 119.587 118.700 -0.044 0.000 2.104 228 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 228 N C 1.796 177.351 175.510 0.074 0.000 1.024 228 N CA 1.949 55.014 53.050 0.025 0.000 0.853 228 N CB -0.298 38.187 38.487 -0.004 0.000 1.008 228 N HN 0.445 nan 8.380 nan 0.000 0.424 229 A N 0.073 122.879 122.820 -0.024 0.000 1.902 229 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 229 A C 2.544 180.098 177.584 -0.051 0.000 1.181 229 A CA 1.606 53.619 52.037 -0.040 0.000 0.623 229 A CB -0.842 18.120 19.000 -0.063 0.000 0.818 229 A HN 0.158 nan 8.150 nan 0.000 0.443 230 V N 0.443 120.271 119.914 -0.144 0.000 2.343 230 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 230 V C 2.761 178.581 176.094 -0.457 0.000 1.051 230 V CA 2.072 64.174 62.300 -0.330 0.000 1.036 230 V CB -0.973 30.576 31.823 -0.456 0.000 0.654 230 V HN 0.601 nan 8.190 nan 0.000 0.451 231 V N -1.503 118.223 119.914 -0.312 0.000 2.427 231 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 231 V C 2.224 178.246 176.094 -0.120 0.000 1.051 231 V CA 2.176 64.332 62.300 -0.241 0.000 1.048 231 V CB -1.336 30.385 31.823 -0.171 0.000 0.666 231 V HN 0.563 nan 8.190 nan 0.000 0.456 232 H N 0.955 119.976 119.070 -0.081 0.000 2.387 232 H HA -0.038 4.518 4.556 -0.000 0.000 0.299 232 H C 2.396 177.727 175.328 0.006 0.000 1.090 232 H CA 2.198 58.227 56.048 -0.032 0.000 1.332 232 H CB -0.116 29.618 29.762 -0.047 0.000 1.386 232 H HN 0.553 nan 8.280 nan 0.000 0.516 233 E N -0.321 119.942 120.200 0.105 0.000 2.077 233 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 233 E C 1.527 178.267 176.600 0.233 0.000 0.989 233 E CA 0.834 57.307 56.400 0.121 0.000 0.800 233 E CB -0.076 29.671 29.700 0.079 0.000 0.746 233 E HN 0.304 nan 8.360 nan 0.000 0.452 234 F N 0.951 120.898 119.950 -0.004 0.000 2.095 234 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 234 F C 2.418 178.202 175.800 -0.027 0.000 1.104 234 F CA 1.095 59.084 58.000 -0.020 0.000 1.232 234 F CB -1.247 37.732 39.000 -0.035 0.000 0.987 234 F HN 0.021 nan 8.300 nan 0.000 0.475 235 A N -0.194 122.722 122.820 0.160 0.000 1.902 235 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 235 A C 2.460 180.071 177.584 0.045 0.000 1.181 235 A CA 1.976 54.045 52.037 0.053 0.000 0.623 235 A CB -1.248 17.736 19.000 -0.027 0.000 0.818 235 A HN 0.302 nan 8.150 nan 0.000 0.443 236 A N -0.274 122.584 122.820 0.064 0.000 1.930 236 A HA 0.212 4.532 4.320 -0.000 0.000 0.217 236 A C 2.471 180.082 177.584 0.045 0.000 1.175 236 A CA 1.919 53.987 52.037 0.053 0.000 0.627 236 A CB -0.908 18.130 19.000 0.063 0.000 0.815 236 A HN 1.026 nan 8.150 nan 0.000 0.443 237 A N -0.558 122.297 122.820 0.058 0.000 1.930 237 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 237 A C 2.260 179.850 177.584 0.009 0.000 1.175 237 A CA 1.806 53.865 52.037 0.037 0.000 0.627 237 A CB -1.156 17.873 19.000 0.048 0.000 0.815 237 A HN 1.228 nan 8.150 nan 0.000 0.443 238 C N -3.293 116.007 119.300 0.001 0.000 2.926 238 C HA 0.556 5.016 4.460 -0.000 0.000 0.272 238 C C 1.803 176.788 174.990 -0.009 0.000 1.249 238 C CA 0.163 59.170 59.018 -0.018 0.000 1.691 238 C CB -0.621 27.093 27.740 -0.043 0.000 1.983 238 C HN 1.624 nan 8.230 nan 0.000 0.615 239 G N 0.629 109.429 108.800 0.001 0.000 2.225 239 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.267 239 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.267 239 G C -0.053 174.844 174.900 -0.005 0.000 1.024 239 G CA 0.372 45.472 45.100 0.000 0.000 0.784 239 G HN 0.785 nan 8.290 nan 0.000 0.507 240 C N -0.914 118.382 119.300 -0.007 0.000 2.719 240 C HA 0.914 5.374 4.460 -0.000 0.000 0.327 240 C C 1.208 176.191 174.990 -0.012 0.000 1.238 240 C CA -0.140 58.872 59.018 -0.011 0.000 1.727 240 C CB 1.429 29.160 27.740 -0.015 0.000 2.256 240 C HN 0.834 nan 8.230 nan 0.000 0.489 241 G N 0.183 108.972 108.800 -0.018 0.000 2.562 241 G HA2 0.665 4.625 3.960 -0.000 0.000 0.275 241 G HA3 0.665 4.625 3.960 -0.000 0.000 0.275 241 G C -1.023 173.861 174.900 -0.028 0.000 1.196 241 G CA -0.248 44.835 45.100 -0.029 0.000 0.908 241 G HN 0.686 nan 8.290 nan 0.000 0.524 242 I N 0.051 120.592 120.570 -0.048 0.000 2.533 242 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 242 I C -0.757 175.328 176.117 -0.053 0.000 1.056 242 I CA -0.435 60.842 61.300 -0.039 0.000 1.057 242 I CB 2.552 40.532 38.000 -0.033 0.000 1.240 242 I HN 0.444 nan 8.210 nan 0.000 0.423 243 E N 7.263 127.441 120.200 -0.035 0.000 2.165 243 E HA 0.539 4.889 4.350 -0.000 0.000 0.266 243 E C -1.062 175.519 176.600 -0.032 0.000 0.889 243 E CA -0.598 55.781 56.400 -0.035 0.000 0.756 243 E CB 2.507 32.192 29.700 -0.026 0.000 1.131 243 E HN 0.466 nan 8.360 nan 0.000 0.411 244 I N -0.601 119.946 120.570 -0.039 0.000 2.530 244 I HA 0.531 4.701 4.170 -0.000 0.000 0.297 244 I C -0.106 175.989 176.117 -0.035 0.000 1.011 244 I CA -0.910 60.368 61.300 -0.036 0.000 1.107 244 I CB 2.076 40.050 38.000 -0.043 0.000 1.285 244 I HN 0.256 nan 8.210 nan 0.000 0.436 245 S N 3.557 119.238 115.700 -0.032 0.000 2.465 245 S HA 0.139 4.609 4.470 -0.000 0.000 0.279 245 S C 0.897 175.473 174.600 -0.039 0.000 1.201 245 S CA -0.321 57.859 58.200 -0.033 0.000 1.053 245 S CB 0.818 64.003 63.200 -0.025 0.000 0.953 245 S HN 0.894 nan 8.310 nan 0.000 0.488 246 E N 3.470 123.642 120.200 -0.047 0.000 2.085 246 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 246 E C 1.855 178.425 176.600 -0.049 0.000 0.994 246 E CA 1.713 58.081 56.400 -0.054 0.000 0.801 246 E CB -0.171 29.491 29.700 -0.064 0.000 0.743 246 E HN 0.886 nan 8.360 nan 0.000 0.453 247 S N -0.064 115.608 115.700 -0.046 0.000 2.447 247 S HA -0.011 4.459 4.470 -0.000 0.000 0.233 247 S C 1.987 176.571 174.600 -0.027 0.000 1.006 247 S CA 0.754 58.931 58.200 -0.038 0.000 0.957 247 S CB 0.093 63.271 63.200 -0.038 0.000 0.773 247 S HN 0.349 nan 8.310 nan 0.000 0.507 248 A N 1.221 124.026 122.820 -0.025 0.000 2.119 248 A HA 0.407 4.727 4.320 -0.000 0.000 0.216 248 A C 0.961 178.535 177.584 -0.016 0.000 1.152 248 A CA -0.076 51.951 52.037 -0.016 0.000 0.708 248 A CB -0.525 18.466 19.000 -0.014 0.000 0.805 248 A HN 0.560 nan 8.150 nan 0.000 0.460 249 L N 2.143 123.350 121.223 -0.026 0.000 2.534 249 L HA 0.168 4.508 4.340 -0.000 0.000 0.271 249 L C -2.110 174.748 176.870 -0.019 0.000 1.178 249 L CA -1.338 53.485 54.840 -0.028 0.000 0.907 249 L CB 0.215 42.247 42.059 -0.045 0.000 1.164 249 L HN 0.164 nan 8.230 nan 0.000 0.482 250 P HA 0.223 nan 4.420 nan 0.000 0.287 250 P C -0.925 176.376 177.300 0.002 0.000 1.307 250 P CA -0.170 62.931 63.100 0.002 0.000 0.777 250 P CB 1.334 33.044 31.700 0.016 0.000 0.883 251 V N 4.429 124.343 119.914 0.001 0.000 2.569 251 V HA 0.256 4.376 4.120 -0.000 0.000 0.301 251 V C 0.522 176.626 176.094 0.017 0.000 1.044 251 V CA -0.931 61.373 62.300 0.007 0.000 0.874 251 V CB 2.049 33.865 31.823 -0.012 0.000 1.002 251 V HN 0.401 nan 8.190 nan 0.000 0.424 252 K N 4.673 125.091 120.400 0.030 0.000 2.414 252 K HA 0.128 4.448 4.320 -0.000 0.000 0.272 252 K C -1.576 175.042 176.600 0.029 0.000 0.993 252 K CA -1.098 55.207 56.287 0.031 0.000 0.964 252 K CB 0.906 33.430 32.500 0.040 0.000 0.925 252 K HN 0.339 nan 8.250 nan 0.000 0.487 253 P HA -0.273 nan 4.420 nan 0.000 0.216 253 P C 0.934 178.250 177.300 0.027 0.000 1.157 253 P CA 1.720 64.832 63.100 0.020 0.000 0.880 253 P CB 0.125 31.834 31.700 0.016 0.000 0.791 254 A N -0.973 121.866 122.820 0.031 0.000 1.972 254 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 254 A C 2.316 179.930 177.584 0.051 0.000 1.169 254 A CA 1.729 53.787 52.037 0.035 0.000 0.635 254 A CB -1.630 17.388 19.000 0.031 0.000 0.810 254 A HN 0.060 nan 8.150 nan 0.000 0.446 255 V N -0.046 119.908 119.914 0.066 0.000 2.427 255 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 255 V C 2.557 178.715 176.094 0.107 0.000 1.051 255 V CA 2.040 64.407 62.300 0.112 0.000 1.048 255 V CB -0.818 31.083 31.823 0.130 0.000 0.666 255 V HN 0.532 nan 8.190 nan 0.000 0.456 256 R N 0.399 120.933 120.500 0.057 0.000 2.105 256 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 256 R C 2.468 178.792 176.300 0.041 0.000 1.135 256 R CA 1.529 57.648 56.100 0.032 0.000 0.967 256 R CB -0.838 29.470 30.300 0.014 0.000 0.861 256 R HN 0.590 nan 8.270 nan 0.000 0.442 257 G N 0.428 109.254 108.800 0.043 0.000 2.422 257 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 257 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 257 G C 1.463 176.396 174.900 0.054 0.000 1.146 257 G CA 0.662 45.785 45.100 0.039 0.000 0.769 257 G HN 0.132 nan 8.290 nan 0.000 0.547 258 V N 0.611 120.573 119.914 0.081 0.000 2.343 258 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 258 V C 3.069 179.263 176.094 0.166 0.000 1.051 258 V CA 1.749 64.115 62.300 0.109 0.000 1.036 258 V CB -0.733 31.159 31.823 0.115 0.000 0.654 258 V HN 0.506 nan 8.190 nan 0.000 0.451 259 C N -0.319 119.088 119.300 0.177 0.000 2.398 259 C HA -0.161 4.299 4.460 -0.000 0.000 0.276 259 C C 2.755 177.779 174.990 0.057 0.000 1.222 259 C CA 0.824 59.902 59.018 0.101 0.000 1.746 259 C CB -1.021 26.712 27.740 -0.011 0.000 2.039 259 C HN 0.576 nan 8.230 nan 0.000 0.470 260 E N 0.614 120.839 120.200 0.041 0.000 2.051 260 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 260 E C 2.163 178.782 176.600 0.031 0.000 0.991 260 E CA 1.060 57.475 56.400 0.026 0.000 0.799 260 E CB -0.476 29.235 29.700 0.019 0.000 0.748 260 E HN 0.656 nan 8.360 nan 0.000 0.449 261 L N 0.269 121.516 121.223 0.040 0.000 2.046 261 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 261 L C 2.403 179.296 176.870 0.039 0.000 1.077 261 L CA 1.029 55.889 54.840 0.034 0.000 0.747 261 L CB -0.227 41.851 42.059 0.031 0.000 0.896 261 L HN 0.105 nan 8.230 nan 0.000 0.432 262 L N -1.558 119.701 121.223 0.061 0.000 2.513 262 L HA 0.237 4.577 4.340 -0.000 0.000 0.222 262 L C 1.509 178.415 176.870 0.060 0.000 1.096 262 L CA 0.504 55.384 54.840 0.067 0.000 0.857 262 L CB -0.200 41.921 42.059 0.103 0.000 1.026 262 L HN 0.424 nan 8.230 nan 0.000 0.469 263 G N 1.223 110.052 108.800 0.050 0.000 2.153 263 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 263 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 263 G C 0.134 175.047 174.900 0.021 0.000 0.994 263 G CA 0.231 45.347 45.100 0.026 0.000 0.698 263 G HN 0.232 nan 8.290 nan 0.000 0.521 264 L N -0.319 120.936 121.223 0.053 0.000 2.352 264 L HA 0.604 4.944 4.340 -0.000 0.000 0.269 264 L C -0.062 176.692 176.870 -0.193 0.000 1.034 264 L CA -1.142 53.718 54.840 0.032 0.000 0.806 264 L CB 1.223 43.431 42.059 0.248 0.000 1.244 264 L HN 0.015 nan 8.230 nan 0.000 0.447 265 D N 0.364 120.568 120.400 -0.328 0.000 2.232 265 D HA 0.302 4.942 4.640 -0.000 0.000 0.242 265 D C 0.612 176.368 176.300 -0.907 0.000 1.093 265 D CA -0.198 53.536 54.000 -0.443 0.000 0.845 265 D CB 2.167 42.822 40.800 -0.241 0.000 1.124 265 D HN 0.591 nan 8.370 nan 0.000 0.467 266 A N 4.272 126.585 122.820 -0.846 0.000 2.024 266 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 266 A C 2.241 179.598 177.584 -0.378 0.000 1.164 266 A CA 0.972 52.547 52.037 -0.769 0.000 0.643 266 A CB -0.453 18.355 19.000 -0.320 0.000 0.806 266 A HN 0.744 nan 8.150 nan 0.000 0.451 267 L N -0.440 120.616 121.223 -0.278 0.000 2.265 267 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 267 L C 1.629 178.434 176.870 -0.108 0.000 1.117 267 L CA 0.885 55.637 54.840 -0.148 0.000 0.782 267 L CB -0.363 41.628 42.059 -0.113 0.000 0.914 267 L HN 0.378 nan 8.230 nan 0.000 0.441 268 N N -1.191 117.422 118.700 -0.145 0.000 2.325 268 N HA 0.042 4.782 4.740 -0.000 0.000 0.182 268 N C 0.045 175.655 175.510 0.166 0.000 1.088 268 N CA 0.210 53.249 53.050 -0.018 0.000 0.879 268 N CB 0.340 38.816 38.487 -0.018 0.000 0.983 268 N HN 0.024 nan 8.380 nan 0.000 0.471 269 F N 1.925 121.860 119.950 -0.025 0.000 2.456 269 F HA 0.356 4.883 4.527 0.000 0.000 0.358 269 F C 1.158 176.956 175.800 -0.004 0.000 1.095 269 F CA -1.993 55.997 58.000 -0.017 0.000 1.216 269 F CB -0.173 38.817 39.000 -0.017 0.000 1.125 269 F HN -0.163 nan 8.300 nan 0.000 0.549 270 A N 4.871 127.802 122.820 0.185 0.000 2.531 270 A HA 0.208 4.528 4.320 -0.000 0.000 0.236 270 A C 0.323 177.995 177.584 0.147 0.000 1.062 270 A CA -0.237 51.876 52.037 0.127 0.000 0.760 270 A CB -0.139 18.935 19.000 0.124 0.000 0.995 270 A HN 0.770 nan 8.150 nan 0.000 0.501 271 N N 1.208 119.952 118.700 0.073 0.000 2.319 271 N HA 0.348 5.088 4.740 -0.000 0.000 0.305 271 N C -0.526 174.959 175.510 -0.042 0.000 1.103 271 N CA -0.542 52.540 53.050 0.053 0.000 0.815 271 N CB 1.847 40.356 38.487 0.035 0.000 1.288 271 N HN 0.667 nan 8.380 nan 0.000 0.493 272 E N 0.059 120.216 120.200 -0.071 0.000 2.660 272 E HA 0.222 4.572 4.350 -0.000 0.000 0.216 272 E C 0.206 176.782 176.600 -0.040 0.000 0.986 272 E CA -0.046 56.274 56.400 -0.132 0.000 1.037 272 E CB 0.965 30.465 29.700 -0.333 0.000 1.041 272 E HN 0.827 nan 8.360 nan 0.000 0.480 273 G N 1.047 109.845 108.800 -0.003 0.000 5.302 273 G HA2 0.113 4.073 3.960 -0.000 0.000 0.223 273 G HA3 0.113 4.073 3.960 -0.000 0.000 0.223 273 G C -0.037 174.872 174.900 0.015 0.000 0.832 273 G CA -0.337 44.770 45.100 0.013 0.000 0.714 273 G HN -0.218 nan 8.290 nan 0.000 0.444 274 K N 0.642 121.044 120.400 0.004 0.000 2.426 274 K HA 0.635 4.955 4.320 -0.000 0.000 0.251 274 K C -0.903 175.687 176.600 -0.016 0.000 0.941 274 K CA -0.571 55.716 56.287 0.000 0.000 0.808 274 K CB 2.835 35.339 32.500 0.006 0.000 1.265 274 K HN 0.091 nan 8.250 nan 0.000 0.432 275 L N 1.195 122.404 121.223 -0.024 0.000 2.334 275 L HA 0.578 4.918 4.340 -0.000 0.000 0.273 275 L C -0.301 176.542 176.870 -0.044 0.000 1.013 275 L CA -1.395 53.423 54.840 -0.036 0.000 0.816 275 L CB 1.918 43.949 42.059 -0.047 0.000 1.278 275 L HN 0.113 nan 8.230 nan 0.000 0.431 276 V N 3.548 123.431 119.914 -0.052 0.000 2.398 276 V HA 0.491 4.611 4.120 -0.000 0.000 0.286 276 V C -0.146 175.972 176.094 0.040 0.000 1.026 276 V CA -0.300 61.967 62.300 -0.055 0.000 0.868 276 V CB 1.733 33.441 31.823 -0.191 0.000 0.982 276 V HN 0.476 nan 8.190 nan 0.000 0.443 277 I N 3.842 124.437 120.570 0.041 0.000 2.466 277 I HA 0.756 4.926 4.170 -0.000 0.000 0.289 277 I C 0.118 176.259 176.117 0.040 0.000 1.026 277 I CA -0.605 60.695 61.300 0.000 0.000 1.078 277 I CB 2.015 39.949 38.000 -0.110 0.000 1.249 277 I HN 0.640 nan 8.210 nan 0.000 0.429 278 A N 6.282 129.094 122.820 -0.014 0.000 2.304 278 A HA 0.875 5.195 4.320 -0.000 0.000 0.323 278 A C -0.477 177.026 177.584 -0.135 0.000 1.195 278 A CA -0.541 51.454 52.037 -0.070 0.000 0.826 278 A CB 1.226 20.108 19.000 -0.197 0.000 1.184 278 A HN 0.675 nan 8.150 nan 0.000 0.496 279 V N 0.069 119.926 119.914 -0.094 0.000 2.962 279 V HA 0.748 4.868 4.120 -0.000 0.000 0.313 279 V C -0.293 175.765 176.094 -0.060 0.000 1.099 279 V CA -0.989 61.257 62.300 -0.089 0.000 0.971 279 V CB 1.491 33.265 31.823 -0.082 0.000 1.028 279 V HN 0.933 nan 8.190 nan 0.000 0.430 280 E N 1.745 121.918 120.200 -0.045 0.000 2.452 280 E HA 0.126 4.476 4.350 -0.000 0.000 0.261 280 E C 1.238 177.823 176.600 -0.026 0.000 0.987 280 E CA 0.736 57.119 56.400 -0.029 0.000 0.926 280 E CB 0.822 30.514 29.700 -0.014 0.000 0.934 280 E HN 0.728 nan 8.360 nan 0.000 0.452 281 R N 3.198 123.686 120.500 -0.021 0.000 2.113 281 R HA -0.245 4.095 4.340 -0.000 0.000 0.244 281 R C 1.322 177.613 176.300 -0.015 0.000 1.142 281 R CA 2.085 58.175 56.100 -0.018 0.000 0.953 281 R CB -0.303 29.989 30.300 -0.014 0.000 0.860 281 R HN 0.743 nan 8.270 nan 0.000 0.438 282 N N -0.157 118.537 118.700 -0.011 0.000 2.521 282 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 282 N C 0.596 176.101 175.510 -0.008 0.000 1.146 282 N CA 1.147 54.192 53.050 -0.008 0.000 0.893 282 N CB 0.245 38.729 38.487 -0.004 0.000 0.975 282 N HN 0.273 nan 8.380 nan 0.000 0.451 283 A N -0.880 121.932 122.820 -0.014 0.000 2.430 283 A HA 0.672 4.992 4.320 -0.000 0.000 0.243 283 A C 2.022 179.590 177.584 -0.027 0.000 1.254 283 A CA 0.284 52.311 52.037 -0.016 0.000 0.914 283 A CB -0.173 18.819 19.000 -0.014 0.000 0.998 283 A HN 0.337 nan 8.150 nan 0.000 0.515 284 A N 0.339 123.142 122.820 -0.028 0.000 1.902 284 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 284 A C 1.883 179.443 177.584 -0.040 0.000 1.181 284 A CA 1.664 53.679 52.037 -0.037 0.000 0.623 284 A CB -0.269 18.714 19.000 -0.028 0.000 0.818 284 A HN 0.384 nan 8.150 nan 0.000 0.443 285 E N 0.070 120.256 120.200 -0.025 0.000 2.072 285 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 285 E C 2.362 178.947 176.600 -0.025 0.000 0.982 285 E CA 1.485 57.873 56.400 -0.019 0.000 0.803 285 E CB -0.499 29.200 29.700 -0.002 0.000 0.755 285 E HN 0.978 nan 8.360 nan 0.000 0.453 286 Q N 0.502 120.290 119.800 -0.021 0.000 2.172 286 Q HA -0.042 4.298 4.340 -0.000 0.000 0.200 286 Q C 2.139 178.117 176.000 -0.037 0.000 0.964 286 Q CA 1.279 57.071 55.803 -0.018 0.000 0.855 286 Q CB -0.354 28.381 28.738 -0.006 0.000 0.918 286 Q HN 0.039 nan 8.270 nan 0.000 0.444 287 V N 1.211 121.093 119.914 -0.054 0.000 2.358 287 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 287 V C 2.295 178.312 176.094 -0.127 0.000 1.047 287 V CA 1.289 63.542 62.300 -0.079 0.000 1.035 287 V CB -0.561 31.209 31.823 -0.088 0.000 0.658 287 V HN 0.262 nan 8.190 nan 0.000 0.452 288 L N 0.784 121.913 121.223 -0.158 0.000 2.012 288 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 288 L C 2.510 179.141 176.870 -0.399 0.000 1.073 288 L CA 2.404 57.055 54.840 -0.314 0.000 0.748 288 L CB -1.023 40.899 42.059 -0.229 0.000 0.891 288 L HN 0.269 nan 8.230 nan 0.000 0.431 289 A N -0.983 121.749 122.820 -0.146 0.000 1.902 289 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 289 A C 2.444 180.022 177.584 -0.011 0.000 1.181 289 A CA 1.849 53.873 52.037 -0.021 0.000 0.623 289 A CB -1.077 17.936 19.000 0.021 0.000 0.818 289 A HN 0.524 nan 8.150 nan 0.000 0.443 290 A N -0.190 122.610 122.820 -0.035 0.000 1.877 290 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 290 A C 2.185 179.768 177.584 -0.001 0.000 1.186 290 A CA 1.558 53.591 52.037 -0.005 0.000 0.620 290 A CB -0.650 18.343 19.000 -0.012 0.000 0.822 290 A HN 0.476 nan 8.150 nan 0.000 0.443 291 L N -1.459 119.721 121.223 -0.071 0.000 2.017 291 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 291 L C 2.478 179.382 176.870 0.056 0.000 1.073 291 L CA 1.800 56.610 54.840 -0.049 0.000 0.745 291 L CB -0.848 41.128 42.059 -0.138 0.000 0.894 291 L HN 0.539 nan 8.230 nan 0.000 0.432 292 H N -1.093 117.999 119.070 0.036 0.000 2.518 292 H HA -0.116 4.440 4.556 0.000 0.000 0.289 292 H C 2.426 177.778 175.328 0.040 0.000 1.051 292 H CA 0.871 56.940 56.048 0.034 0.000 1.280 292 H CB 0.120 29.894 29.762 0.020 0.000 1.380 292 H HN 0.418 nan 8.280 nan 0.000 0.566 293 S N -0.190 115.606 115.700 0.160 0.000 2.489 293 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 293 S C 0.778 175.446 174.600 0.113 0.000 0.995 293 S CA 0.211 58.478 58.200 0.112 0.000 0.934 293 S CB 0.074 63.329 63.200 0.090 0.000 0.771 293 S HN 0.410 nan 8.310 nan 0.000 0.522 294 H N 1.311 120.412 119.070 0.052 0.000 2.469 294 H HA 0.375 4.931 4.556 0.000 0.000 0.342 294 H C -2.400 172.955 175.328 0.045 0.000 1.115 294 H CA -1.851 54.221 56.048 0.040 0.000 1.204 294 H CB 2.220 32.000 29.762 0.031 0.000 1.492 294 H HN -0.085 nan 8.280 nan 0.000 0.499 295 P HA -0.138 nan 4.420 nan 0.000 0.217 295 P C 1.590 178.970 177.300 0.133 0.000 1.148 295 P CA 1.109 64.182 63.100 -0.045 0.000 0.828 295 P CB 0.274 31.886 31.700 -0.147 0.000 0.783 296 L N -2.255 119.184 121.223 0.361 0.000 2.376 296 L HA 0.028 4.368 4.340 -0.000 0.000 0.219 296 L C 2.055 179.017 176.870 0.153 0.000 1.133 296 L CA 1.212 56.191 54.840 0.233 0.000 0.816 296 L CB -0.827 41.350 42.059 0.197 0.000 0.933 296 L HN 0.063 nan 8.230 nan 0.000 0.449 297 G N -0.279 108.628 108.800 0.178 0.000 3.393 297 G HA2 0.006 3.966 3.960 -0.000 0.000 0.255 297 G HA3 0.006 3.966 3.960 -0.000 0.000 0.255 297 G C 1.380 176.401 174.900 0.202 0.000 1.097 297 G CA -0.212 44.969 45.100 0.136 0.000 0.780 297 G HN 0.372 nan 8.290 nan 0.000 0.540 298 K N 0.150 120.648 120.400 0.163 0.000 2.209 298 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 298 K C 0.524 177.190 176.600 0.110 0.000 1.048 298 K CA 1.353 57.718 56.287 0.131 0.000 0.940 298 K CB 0.077 32.605 32.500 0.047 0.000 0.729 298 K HN 0.038 nan 8.250 nan 0.000 0.451 299 D N 1.224 121.696 120.400 0.120 0.000 2.368 299 D HA 0.164 4.804 4.640 -0.000 0.000 0.218 299 D C -0.036 176.355 176.300 0.151 0.000 1.112 299 D CA 0.044 54.101 54.000 0.094 0.000 0.834 299 D CB 0.556 41.389 40.800 0.056 0.000 0.953 299 D HN 0.361 nan 8.370 nan 0.000 0.505 300 A N 0.945 123.904 122.820 0.232 0.000 2.561 300 A HA 0.449 4.769 4.320 -0.000 0.000 0.234 300 A C 0.361 178.046 177.584 0.168 0.000 1.055 300 A CA 0.318 52.431 52.037 0.128 0.000 0.756 300 A CB 0.332 19.305 19.000 -0.045 0.000 0.986 300 A HN 0.222 nan 8.150 nan 0.000 0.505 301 A N 2.014 124.869 122.820 0.058 0.000 2.574 301 A HA 0.597 4.917 4.320 -0.000 0.000 0.297 301 A C -0.606 176.983 177.584 0.008 0.000 1.062 301 A CA -0.703 51.365 52.037 0.052 0.000 0.686 301 A CB 0.790 19.820 19.000 0.049 0.000 1.285 301 A HN 0.855 nan 8.150 nan 0.000 0.403 302 L N 2.769 123.996 121.223 0.006 0.000 2.367 302 L HA 0.332 4.672 4.340 -0.000 0.000 0.275 302 L C 0.877 177.744 176.870 -0.005 0.000 1.129 302 L CA 0.156 54.992 54.840 -0.006 0.000 0.839 302 L CB 0.451 42.507 42.059 -0.005 0.000 1.133 302 L HN 0.892 nan 8.230 nan 0.000 0.453 303 I N -1.288 119.276 120.570 -0.011 0.000 4.526 303 I HA 0.551 4.721 4.170 -0.000 0.000 0.330 303 I C 0.613 176.720 176.117 -0.017 0.000 1.323 303 I CA -0.051 61.239 61.300 -0.016 0.000 1.218 303 I CB 1.091 39.078 38.000 -0.022 0.000 1.233 303 I HN 0.617 nan 8.210 nan 0.000 0.430 304 G N 0.672 109.465 108.800 -0.012 0.000 2.428 304 G HA2 0.473 4.433 3.960 -0.000 0.000 0.305 304 G HA3 0.473 4.433 3.960 -0.000 0.000 0.305 304 G C -2.095 172.802 174.900 -0.006 0.000 1.260 304 G CA -0.384 44.709 45.100 -0.012 0.000 0.853 304 G HN 0.180 nan 8.290 nan 0.000 0.480 305 E N -1.064 119.132 120.200 -0.006 0.000 2.392 305 E HA 0.511 4.861 4.350 -0.000 0.000 0.279 305 E C -1.335 175.263 176.600 -0.004 0.000 0.964 305 E CA -0.642 55.755 56.400 -0.006 0.000 0.777 305 E CB 2.815 32.509 29.700 -0.009 0.000 1.249 305 E HN 0.351 nan 8.360 nan 0.000 0.449 306 V N 3.138 123.049 119.914 -0.005 0.000 2.498 306 V HA 0.355 4.475 4.120 -0.000 0.000 0.279 306 V C 0.327 176.413 176.094 -0.013 0.000 1.048 306 V CA -0.296 61.999 62.300 -0.008 0.000 0.967 306 V CB 0.872 32.686 31.823 -0.016 0.000 0.988 306 V HN 0.474 nan 8.190 nan 0.000 0.473 307 V N 1.670 121.576 119.914 -0.014 0.000 3.141 307 V HA 0.564 4.684 4.120 -0.000 0.000 0.312 307 V C 0.821 176.907 176.094 -0.014 0.000 1.157 307 V CA -0.535 61.756 62.300 -0.014 0.000 1.041 307 V CB 1.932 33.746 31.823 -0.014 0.000 1.071 307 V HN 0.744 nan 8.190 nan 0.000 0.441 308 E N 0.812 121.004 120.200 -0.012 0.000 2.072 308 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 308 E C 1.338 177.932 176.600 -0.010 0.000 0.985 308 E CA 0.638 57.031 56.400 -0.011 0.000 0.801 308 E CB 0.134 29.828 29.700 -0.009 0.000 0.750 308 E HN 0.671 nan 8.360 nan 0.000 0.452 309 R N 1.858 122.352 120.500 -0.010 0.000 2.458 309 R HA 0.006 4.346 4.340 -0.000 0.000 0.303 309 R C -0.464 175.829 176.300 -0.013 0.000 1.013 309 R CA 0.025 56.120 56.100 -0.010 0.000 1.026 309 R CB 0.456 30.751 30.300 -0.009 0.000 0.948 309 R HN -0.091 nan 8.270 nan 0.000 0.417 310 K N 2.728 123.122 120.400 -0.011 0.000 2.336 310 K HA 0.271 4.591 4.320 -0.000 0.000 0.262 310 K C 0.149 176.738 176.600 -0.018 0.000 0.992 310 K CA 0.905 57.184 56.287 -0.012 0.000 0.927 310 K CB 0.666 33.162 32.500 -0.006 0.000 0.956 310 K HN 0.943 nan 8.250 nan 0.000 0.495 311 G N -0.733 108.050 108.800 -0.028 0.000 2.612 311 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 311 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 311 G C -1.379 173.466 174.900 -0.092 0.000 1.274 311 G CA -1.045 44.029 45.100 -0.043 0.000 0.849 311 G HN 0.397 nan 8.290 nan 0.000 0.595 312 V N 1.333 121.160 119.914 -0.145 0.000 2.384 312 V HA 0.769 4.889 4.120 -0.000 0.000 0.287 312 V C 0.559 176.588 176.094 -0.108 0.000 1.020 312 V CA -0.523 61.647 62.300 -0.217 0.000 0.850 312 V CB 1.533 33.008 31.823 -0.580 0.000 0.987 312 V HN 0.830 nan 8.190 nan 0.000 0.436 313 R N 3.391 123.844 120.500 -0.078 0.000 2.750 313 R HA 0.716 5.056 4.340 -0.000 0.000 0.281 313 R C -1.522 174.752 176.300 -0.042 0.000 0.972 313 R CA -0.939 55.135 56.100 -0.044 0.000 0.912 313 R CB 2.465 32.746 30.300 -0.031 0.000 1.187 313 R HN 0.540 nan 8.270 nan 0.000 0.464 314 L N 1.784 122.987 121.223 -0.033 0.000 2.305 314 L HA 0.572 4.912 4.340 -0.000 0.000 0.284 314 L C -0.780 176.069 176.870 -0.035 0.000 1.013 314 L CA -0.199 54.619 54.840 -0.037 0.000 0.819 314 L CB 1.686 43.723 42.059 -0.037 0.000 1.227 314 L HN 0.798 nan 8.230 nan 0.000 0.417 315 A N 4.058 126.856 122.820 -0.037 0.000 2.347 315 A HA 0.652 4.972 4.320 -0.000 0.000 0.287 315 A C 0.504 178.055 177.584 -0.054 0.000 1.199 315 A CA 0.305 52.320 52.037 -0.037 0.000 0.851 315 A CB -0.039 18.944 19.000 -0.028 0.000 1.118 315 A HN 0.919 nan 8.150 nan 0.000 0.525 316 G N 1.333 110.092 108.800 -0.068 0.000 3.075 316 G HA2 0.496 4.456 3.960 -0.000 0.000 0.156 316 G HA3 0.496 4.456 3.960 -0.000 0.000 0.156 316 G C 0.074 174.875 174.900 -0.165 0.000 1.403 316 G CA -0.960 44.076 45.100 -0.107 0.000 1.033 316 G HN 0.699 nan 8.290 nan 0.000 0.589 317 L N -0.178 120.869 121.223 -0.293 0.000 2.485 317 L HA 0.146 4.486 4.340 -0.000 0.000 0.275 317 L C -0.047 176.504 176.870 -0.533 0.000 1.207 317 L CA -0.016 54.468 54.840 -0.592 0.000 0.855 317 L CB -0.059 41.376 42.059 -1.041 0.000 1.114 317 L HN 0.665 nan 8.230 nan 0.000 0.485 318 Y N 0.820 121.116 120.300 -0.007 0.000 4.177 318 Y HA -0.215 4.335 4.550 -0.000 0.000 0.227 318 Y C 1.390 177.286 175.900 -0.006 0.000 1.154 318 Y CA 0.683 58.779 58.100 -0.006 0.000 1.887 318 Y CB -2.626 35.831 38.460 -0.005 0.000 1.594 318 Y HN 0.908 nan 8.280 nan 0.000 0.668 319 G N -1.395 107.436 108.800 0.052 0.000 2.203 319 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.263 319 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.263 319 G C 0.011 174.928 174.900 0.029 0.000 1.012 319 G CA 0.022 45.140 45.100 0.030 0.000 0.749 319 G HN 0.747 nan 8.290 nan 0.000 0.512 320 V N 0.488 120.418 119.914 0.027 0.000 2.470 320 V HA 0.243 4.363 4.120 -0.000 0.000 0.276 320 V C 0.826 176.919 176.094 -0.001 0.000 1.040 320 V CA 0.294 62.609 62.300 0.026 0.000 1.008 320 V CB 1.087 32.935 31.823 0.040 0.000 0.990 320 V HN 0.351 nan 8.190 nan 0.000 0.477 321 K N 6.379 126.780 120.400 0.002 0.000 2.264 321 K HA 0.539 4.859 4.320 -0.000 0.000 0.277 321 K C -0.285 176.311 176.600 -0.007 0.000 1.067 321 K CA -0.380 55.902 56.287 -0.008 0.000 0.900 321 K CB 1.136 33.632 32.500 -0.008 0.000 1.124 321 K HN 0.583 nan 8.250 nan 0.000 0.469 322 R N 1.424 121.917 120.500 -0.012 0.000 2.637 322 R HA 0.258 4.598 4.340 -0.000 0.000 0.291 322 R C -0.408 175.887 176.300 -0.009 0.000 0.963 322 R CA -0.845 55.250 56.100 -0.008 0.000 0.901 322 R CB 1.689 31.983 30.300 -0.009 0.000 1.160 322 R HN 0.449 nan 8.270 nan 0.000 0.457 323 T N 2.965 117.518 114.554 -0.002 0.000 2.891 323 T HA -0.048 4.302 4.350 -0.000 0.000 0.296 323 T C -0.113 174.596 174.700 0.014 0.000 1.025 323 T CA 0.272 62.375 62.100 0.006 0.000 1.149 323 T CB 0.113 68.990 68.868 0.014 0.000 1.007 323 T HN 0.179 nan 8.240 nan 0.000 0.528 324 L N 5.300 126.542 121.223 0.031 0.000 2.264 324 L HA 0.375 4.715 4.340 -0.000 0.000 0.287 324 L C -0.377 176.569 176.870 0.128 0.000 1.039 324 L CA -0.517 54.357 54.840 0.056 0.000 0.829 324 L CB 0.537 42.625 42.059 0.048 0.000 1.211 324 L HN 0.463 nan 8.230 nan 0.000 0.427 325 D N 4.526 124.948 120.400 0.036 0.000 2.339 325 D HA 0.256 4.896 4.640 -0.000 0.000 0.245 325 D C 0.023 176.235 176.300 -0.146 0.000 1.115 325 D CA 0.012 53.990 54.000 -0.036 0.000 0.917 325 D CB 1.395 42.153 40.800 -0.070 0.000 1.192 325 D HN 0.455 nan 8.370 nan 0.000 0.428 326 L N 2.840 123.863 121.223 -0.333 0.000 2.397 326 L HA 0.250 4.590 4.340 -0.000 0.000 0.271 326 L C -1.614 175.073 176.870 -0.305 0.000 1.148 326 L CA -1.410 53.201 54.840 -0.383 0.000 0.825 326 L CB 0.470 42.232 42.059 -0.495 0.000 1.117 326 L HN 0.207 nan 8.230 nan 0.000 0.456 327 P HA 0.133 nan 4.420 nan 0.000 0.276 327 P C -0.248 176.921 177.300 -0.220 0.000 1.252 327 P CA -0.328 62.663 63.100 -0.183 0.000 0.802 327 P CB 0.788 32.445 31.700 -0.072 0.000 1.035 328 H N -0.477 118.569 119.070 -0.041 0.000 2.470 328 H HA 0.313 4.868 4.556 -0.000 0.000 0.289 328 H C 0.743 176.051 175.328 -0.034 0.000 1.033 328 H CA 1.146 57.172 56.048 -0.038 0.000 1.331 328 H CB 0.271 30.016 29.762 -0.028 0.000 1.414 328 H HN 0.555 nan 8.280 nan 0.000 0.545 329 A N -0.229 122.634 122.820 0.071 0.000 2.609 329 A HA 0.356 4.676 4.320 -0.000 0.000 0.291 329 A C -0.770 176.824 177.584 0.017 0.000 1.096 329 A CA -0.951 51.106 52.037 0.033 0.000 0.684 329 A CB 1.357 20.378 19.000 0.036 0.000 1.282 329 A HN -0.000 nan 8.150 nan 0.000 0.412 330 E N 0.546 120.749 120.200 0.006 0.000 2.422 330 E HA 0.143 4.493 4.350 -0.000 0.000 0.260 330 E C -1.435 175.177 176.600 0.020 0.000 1.108 330 E CA -1.270 55.137 56.400 0.011 0.000 0.943 330 E CB 0.111 29.808 29.700 -0.006 0.000 0.961 330 E HN 0.327 nan 8.360 nan 0.000 0.443 331 P HA -0.067 nan 4.420 nan 0.000 0.217 331 P C 0.009 177.303 177.300 -0.010 0.000 1.148 331 P CA 1.299 64.419 63.100 0.032 0.000 0.828 331 P CB 0.309 32.028 31.700 0.032 0.000 0.783 332 L N -2.989 118.215 121.223 -0.031 0.000 2.518 332 L HA 0.414 4.754 4.340 -0.000 0.000 0.257 332 L C -2.710 174.141 176.870 -0.033 0.000 0.980 332 L CA -2.405 52.413 54.840 -0.035 0.000 0.837 332 L CB 2.637 44.662 42.059 -0.058 0.000 1.410 332 L HN -0.349 nan 8.230 nan 0.000 0.410 333 P HA 0.300 nan 4.420 nan 0.000 0.274 333 P C -0.899 176.384 177.300 -0.027 0.000 1.237 333 P CA -0.237 62.847 63.100 -0.027 0.000 0.793 333 P CB 0.445 32.133 31.700 -0.019 0.000 0.977 334 R N 0.359 120.841 120.500 -0.031 0.000 3.423 334 R HA -0.169 4.171 4.340 -0.000 0.000 0.271 334 R C 0.639 176.931 176.300 -0.013 0.000 1.093 334 R CA 0.081 56.172 56.100 -0.015 0.000 0.730 334 R CB -2.551 27.758 30.300 0.015 0.000 1.190 334 R HN 0.465 nan 8.270 nan 0.000 0.437 335 I N -0.957 119.596 120.570 -0.028 0.000 3.059 335 I HA -0.098 4.072 4.170 -0.000 0.000 0.270 335 I C 0.999 177.160 176.117 0.073 0.000 1.238 335 I CA 0.883 62.159 61.300 -0.039 0.000 1.478 335 I CB 0.239 38.200 38.000 -0.066 0.000 1.097 335 I HN 0.311 nan 8.210 nan 0.000 0.455 336 C N 0.000 119.334 119.300 0.056 0.000 2.653 336 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 336 C CA 0.000 59.067 59.018 0.081 0.000 1.963 336 C CB 0.000 27.745 27.740 0.008 0.000 2.134 336 C HN 0.000 nan 8.230 nan 0.000 0.568