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 2eaw_1_B DATA FIRST_RESID 35 DATA SEQUENCE ELSFGARAEL PRIHPVASKL LRLMQKKETN LCLSADVSLA RELLQLADAL DATA SEQUENCE GPSICMLKTH VDILNDFTLD VMKELITLAK CHEFLIFEDR KFADIGNTVK DATA SEQUENCE KQYEGGIFKI ASWADLVNAH VVPGSGVVKG LQEVGLPLHR GCLLIAEMSS DATA SEQUENCE TGSLATGDYT RAAVRMAEEH SEFVVGFISG SRVSMKPEFL HLTPGVQLEA DATA SEQUENCE GGDNLGQQYN SPQEVIGKRG SDIIIVGRGI ISAADRLEAA EMYRKAAWEA DATA SEQUENCE YLSRLG 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.566 176.600 -0.056 0.000 1.382 35 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 35 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 36 L N 2.416 123.627 121.223 -0.021 0.000 2.418 36 L HA 0.533 4.870 4.340 -0.006 0.000 0.265 36 L C 0.804 177.653 176.870 -0.035 0.000 1.143 36 L CA -0.647 54.185 54.840 -0.014 0.000 0.809 36 L CB 1.267 43.342 42.059 0.028 0.000 1.124 36 L HN 0.630 nan 8.230 nan 0.000 0.456 37 S N 0.457 116.140 115.700 -0.029 0.000 2.593 37 S HA 0.191 4.657 4.470 -0.006 0.000 0.269 37 S C 0.960 175.603 174.600 0.072 0.000 1.334 37 S CA -0.527 57.672 58.200 -0.000 0.000 1.015 37 S CB 0.436 63.672 63.200 0.061 0.000 0.912 37 S HN 0.383 nan 8.310 nan 0.000 0.541 38 F N 1.417 121.526 119.950 0.265 0.000 2.120 38 F HA 0.060 4.584 4.527 -0.006 0.000 0.300 38 F C 2.701 178.574 175.800 0.122 0.000 1.095 38 F CA 1.276 59.348 58.000 0.121 0.000 1.249 38 F CB -1.519 37.501 39.000 0.033 0.000 0.995 38 F HN 0.787 nan 8.300 nan 0.000 0.480 39 G N -0.458 108.529 108.800 0.311 0.000 2.421 39 G HA2 -0.164 3.792 3.960 -0.006 0.000 0.216 39 G HA3 -0.164 3.792 3.960 -0.006 0.000 0.216 39 G C 1.927 176.913 174.900 0.143 0.000 1.171 39 G CA 1.036 46.259 45.100 0.206 0.000 0.775 39 G HN 0.491 nan 8.290 nan 0.000 0.543 40 A N 0.893 123.788 122.820 0.124 0.000 1.858 40 A HA -0.025 4.291 4.320 -0.006 0.000 0.216 40 A C 2.435 180.071 177.584 0.087 0.000 1.190 40 A CA 1.753 53.841 52.037 0.084 0.000 0.617 40 A CB -0.478 18.558 19.000 0.060 0.000 0.827 40 A HN 0.341 nan 8.150 nan 0.000 0.443 41 R N -0.503 120.065 120.500 0.114 0.000 2.105 41 R HA -0.114 4.223 4.340 -0.006 0.000 0.239 41 R C 2.279 178.636 176.300 0.096 0.000 1.135 41 R CA 1.121 57.289 56.100 0.112 0.000 0.967 41 R CB -0.529 29.869 30.300 0.164 0.000 0.861 41 R HN 0.517 nan 8.270 nan 0.000 0.442 42 A N 1.000 123.888 122.820 0.113 0.000 2.194 42 A HA -0.180 4.136 4.320 -0.006 0.000 0.220 42 A C 1.228 178.842 177.584 0.050 0.000 1.162 42 A CA 1.342 53.426 52.037 0.079 0.000 0.674 42 A CB -0.176 18.878 19.000 0.089 0.000 0.789 42 A HN 0.353 nan 8.150 nan 0.000 0.470 43 E N -0.801 119.428 120.200 0.048 0.000 2.569 43 E HA 0.295 4.641 4.350 -0.006 0.000 0.205 43 E C -0.568 176.044 176.600 0.019 0.000 1.006 43 E CA -0.358 56.061 56.400 0.031 0.000 0.985 43 E CB 0.265 29.987 29.700 0.036 0.000 1.060 43 E HN 0.508 nan 8.360 nan 0.000 0.460 44 L N 0.916 122.149 121.223 0.016 0.000 2.399 44 L HA 0.181 4.517 4.340 -0.006 0.000 0.266 44 L C -1.399 175.466 176.870 -0.008 0.000 1.114 44 L CA -1.723 53.121 54.840 0.005 0.000 0.804 44 L CB 0.638 42.699 42.059 0.002 0.000 1.146 44 L HN -0.128 nan 8.230 nan 0.000 0.451 45 P HA -0.114 nan 4.420 nan 0.000 0.213 45 P C 0.835 178.117 177.300 -0.031 0.000 1.170 45 P CA 1.512 64.602 63.100 -0.017 0.000 0.898 45 P CB 0.163 31.856 31.700 -0.012 0.000 0.787 46 R N -1.404 119.070 120.500 -0.043 0.000 2.310 46 R HA 0.150 4.487 4.340 -0.006 0.000 0.202 46 R C 0.480 176.726 176.300 -0.090 0.000 0.933 46 R CA -0.438 55.622 56.100 -0.066 0.000 1.054 46 R CB -0.650 29.603 30.300 -0.079 0.000 0.985 46 R HN 0.190 nan 8.270 nan 0.000 0.489 47 I N 2.007 122.536 120.570 -0.067 0.000 2.752 47 I HA -0.159 4.008 4.170 -0.006 0.000 0.289 47 I C 0.711 176.817 176.117 -0.019 0.000 1.197 47 I CA 0.154 61.424 61.300 -0.050 0.000 1.432 47 I CB -0.005 37.986 38.000 -0.016 0.000 1.359 47 I HN 0.138 nan 8.210 nan 0.000 0.571 48 H N 9.642 128.659 119.070 -0.089 0.000 2.764 48 H HA 0.116 4.668 4.556 -0.005 0.000 0.341 48 H C -1.756 173.559 175.328 -0.022 0.000 1.072 48 H CA -1.327 54.692 56.048 -0.048 0.000 1.444 48 H CB 1.188 30.912 29.762 -0.063 0.000 1.458 48 H HN 0.449 nan 8.280 nan 0.000 0.572 49 P HA -0.206 nan 4.420 nan 0.000 0.218 49 P C 1.600 178.942 177.300 0.071 0.000 1.150 49 P CA 0.836 63.887 63.100 -0.082 0.000 0.841 49 P CB 0.325 31.943 31.700 -0.137 0.000 0.784 50 V N -0.052 120.045 119.914 0.305 0.000 2.302 50 V HA -0.161 3.955 4.120 -0.006 0.000 0.243 50 V C 2.554 178.704 176.094 0.093 0.000 1.036 50 V CA 1.936 64.361 62.300 0.209 0.000 1.020 50 V CB -1.670 30.276 31.823 0.204 0.000 0.657 50 V HN 0.087 nan 8.190 nan 0.000 0.453 51 A N 1.125 123.999 122.820 0.089 0.000 1.903 51 A HA -0.307 4.010 4.320 -0.006 0.000 0.219 51 A C 2.543 180.146 177.584 0.032 0.000 1.191 51 A CA 3.060 55.111 52.037 0.023 0.000 0.638 51 A CB -0.979 18.029 19.000 0.012 0.000 0.823 51 A HN 0.706 nan 8.150 nan 0.000 0.451 52 S N -0.168 115.558 115.700 0.043 0.000 2.355 52 S HA -0.211 4.256 4.470 -0.006 0.000 0.222 52 S C 1.932 176.550 174.600 0.029 0.000 1.031 52 S CA 1.494 59.717 58.200 0.037 0.000 0.993 52 S CB -0.486 62.732 63.200 0.030 0.000 0.859 52 S HN 0.645 nan 8.310 nan 0.000 0.453 53 K N 0.713 121.127 120.400 0.024 0.000 2.107 53 K HA -0.199 4.117 4.320 -0.006 0.000 0.211 53 K C 2.136 178.742 176.600 0.011 0.000 1.049 53 K CA 1.717 58.012 56.287 0.014 0.000 0.927 53 K CB -0.399 32.109 32.500 0.013 0.000 0.714 53 K HN 0.388 nan 8.250 nan 0.000 0.452 54 L N 1.192 122.420 121.223 0.008 0.000 1.988 54 L HA -0.095 4.242 4.340 -0.006 0.000 0.207 54 L C 2.069 178.922 176.870 -0.029 0.000 1.071 54 L CA 1.485 56.317 54.840 -0.014 0.000 0.744 54 L CB -0.501 41.539 42.059 -0.031 0.000 0.893 54 L HN 0.227 nan 8.230 nan 0.000 0.433 55 L N -0.701 120.521 121.223 -0.003 0.000 2.079 55 L HA -0.204 4.132 4.340 -0.006 0.000 0.210 55 L C 2.733 179.651 176.870 0.081 0.000 1.081 55 L CA 0.826 55.689 54.840 0.038 0.000 0.752 55 L CB -0.581 41.546 42.059 0.114 0.000 0.896 55 L HN 0.227 nan 8.230 nan 0.000 0.433 56 R N 0.347 120.885 120.500 0.063 0.000 2.105 56 R HA -0.142 4.194 4.340 -0.006 0.000 0.239 56 R C 2.072 178.404 176.300 0.052 0.000 1.135 56 R CA 1.470 57.610 56.100 0.066 0.000 0.967 56 R CB -0.876 29.448 30.300 0.041 0.000 0.861 56 R HN 0.443 nan 8.270 nan 0.000 0.442 57 L N -3.457 117.778 121.223 0.020 0.000 2.477 57 L HA 0.287 4.623 4.340 -0.006 0.000 0.220 57 L C 2.042 178.892 176.870 -0.033 0.000 1.106 57 L CA 0.874 55.713 54.840 -0.001 0.000 0.851 57 L CB -0.414 41.644 42.059 -0.002 0.000 0.994 57 L HN -0.119 nan 8.230 nan 0.000 0.462 58 M N -0.223 119.345 119.600 -0.053 0.000 2.099 58 M HA -0.153 4.323 4.480 -0.006 0.000 0.262 58 M C 2.408 178.730 176.300 0.036 0.000 1.067 58 M CA 1.878 57.107 55.300 -0.118 0.000 1.124 58 M CB -0.194 32.169 32.600 -0.395 0.000 1.353 58 M HN 0.405 nan 8.290 nan 0.000 0.410 59 Q N 0.886 120.815 119.800 0.215 0.000 1.993 59 Q HA -0.229 4.107 4.340 -0.006 0.000 0.202 59 Q C 1.870 177.937 176.000 0.113 0.000 0.984 59 Q CA 2.224 58.230 55.803 0.339 0.000 0.837 59 Q CB -0.271 28.655 28.738 0.314 0.000 0.902 59 Q HN 0.412 nan 8.270 nan 0.000 0.423 60 K N -0.157 120.275 120.400 0.053 0.000 2.074 60 K HA -0.189 4.127 4.320 -0.006 0.000 0.209 60 K C 1.409 177.969 176.600 -0.067 0.000 1.048 60 K CA 1.770 58.063 56.287 0.010 0.000 0.926 60 K CB -0.068 32.439 32.500 0.010 0.000 0.713 60 K HN 0.057 nan 8.250 nan 0.000 0.444 61 K N 0.372 120.692 120.400 -0.133 0.000 2.374 61 K HA 0.064 4.381 4.320 -0.006 0.000 0.196 61 K C -0.695 175.656 176.600 -0.415 0.000 1.023 61 K CA 0.187 56.359 56.287 -0.192 0.000 1.103 61 K CB 0.538 32.963 32.500 -0.124 0.000 0.848 61 K HN 0.212 nan 8.250 nan 0.000 0.528 62 E N 1.063 120.828 120.200 -0.724 0.000 2.252 62 E HA -0.203 4.144 4.350 -0.006 0.000 0.218 62 E C -0.701 174.973 176.600 -1.544 0.000 1.253 62 E CA 0.607 55.933 56.400 -1.790 0.000 0.705 62 E CB -1.389 27.579 29.700 -1.221 0.000 1.172 62 E HN 0.134 nan 8.360 nan 0.000 0.369 63 T N 0.837 114.857 114.554 -0.890 0.000 3.293 63 T HA 0.279 4.626 4.350 -0.006 0.000 0.320 63 T C -0.395 174.291 174.700 -0.023 0.000 0.995 63 T CA -0.736 61.227 62.100 -0.229 0.000 1.041 63 T CB 0.527 69.296 68.868 -0.166 0.000 1.058 63 T HN 0.248 nan 8.240 nan 0.000 0.453 64 N N 4.797 123.607 118.700 0.185 0.000 2.451 64 N HA 0.203 4.940 4.740 -0.006 0.000 0.264 64 N C -0.308 175.224 175.510 0.035 0.000 1.167 64 N CA -0.495 52.541 53.050 -0.024 0.000 0.898 64 N CB 0.165 38.631 38.487 -0.034 0.000 1.176 64 N HN 0.420 nan 8.380 nan 0.000 0.507 65 L N 0.460 121.705 121.223 0.037 0.000 2.282 65 L HA 0.466 4.802 4.340 -0.006 0.000 0.288 65 L C -0.735 176.135 176.870 -0.000 0.000 1.033 65 L CA -0.946 53.918 54.840 0.041 0.000 0.807 65 L CB 1.247 43.342 42.059 0.059 0.000 1.209 65 L HN 0.280 nan 8.230 nan 0.000 0.423 66 C N 6.674 125.978 119.300 0.006 0.000 2.281 66 C HA 0.570 5.027 4.460 -0.006 0.000 0.325 66 C C -0.115 174.851 174.990 -0.039 0.000 1.282 66 C CA -1.043 57.978 59.018 0.004 0.000 1.640 66 C CB 0.020 27.803 27.740 0.073 0.000 2.288 66 C HN 0.873 nan 8.230 nan 0.000 0.507 67 L N 5.952 127.122 121.223 -0.089 0.000 2.361 67 L HA 0.344 4.680 4.340 -0.006 0.000 0.278 67 L C 0.603 177.408 176.870 -0.108 0.000 1.113 67 L CA 0.920 55.687 54.840 -0.123 0.000 0.849 67 L CB 1.188 43.142 42.059 -0.176 0.000 1.155 67 L HN 0.812 nan 8.230 nan 0.000 0.452 68 S N 4.553 120.193 115.700 -0.100 0.000 2.485 68 S HA 0.491 4.957 4.470 -0.006 0.000 0.312 68 S C 0.652 175.207 174.600 -0.076 0.000 1.102 68 S CA -0.373 57.776 58.200 -0.086 0.000 1.066 68 S CB 0.017 63.186 63.200 -0.051 0.000 1.102 68 S HN 0.835 nan 8.310 nan 0.000 0.519 69 A N 4.525 127.295 122.820 -0.083 0.000 2.958 69 A HA 0.182 4.498 4.320 -0.006 0.000 0.247 69 A C 0.154 177.722 177.584 -0.027 0.000 1.679 69 A CA -0.406 51.591 52.037 -0.066 0.000 1.345 69 A CB -0.394 18.559 19.000 -0.078 0.000 1.013 69 A HN 0.756 nan 8.150 nan 0.000 0.641 70 D N 1.624 122.020 120.400 -0.007 0.000 2.541 70 D HA 0.232 4.869 4.640 -0.006 0.000 0.231 70 D C 0.485 176.778 176.300 -0.011 0.000 1.163 70 D CA 0.546 54.553 54.000 0.013 0.000 1.077 70 D CB 0.158 40.965 40.800 0.012 0.000 1.110 70 D HN 0.393 nan 8.370 nan 0.000 0.499 71 V N -1.420 118.488 119.914 -0.011 0.000 3.164 71 V HA 0.659 4.776 4.120 -0.006 0.000 0.313 71 V C 0.793 176.884 176.094 -0.005 0.000 1.188 71 V CA -0.756 61.536 62.300 -0.013 0.000 1.058 71 V CB 1.983 33.796 31.823 -0.017 0.000 1.110 71 V HN 0.166 nan 8.190 nan 0.000 0.453 72 S N -0.166 115.533 115.700 -0.001 0.000 2.632 72 S HA 0.443 4.910 4.470 -0.006 0.000 0.237 72 S C 0.147 174.758 174.600 0.018 0.000 1.037 72 S CA -0.182 58.024 58.200 0.010 0.000 1.009 72 S CB -0.286 62.917 63.200 0.006 0.000 0.974 72 S HN 0.599 nan 8.310 nan 0.000 0.544 73 L N 2.351 123.579 121.223 0.008 0.000 2.265 73 L HA 0.603 4.939 4.340 -0.006 0.000 0.289 73 L C 1.566 178.436 176.870 -0.000 0.000 1.033 73 L CA -0.519 54.325 54.840 0.007 0.000 0.814 73 L CB 1.235 43.294 42.059 0.000 0.000 1.203 73 L HN 0.228 nan 8.230 nan 0.000 0.423 74 A N 4.122 126.942 122.820 -0.000 0.000 1.896 74 A HA -0.286 4.030 4.320 -0.006 0.000 0.220 74 A C 2.306 179.878 177.584 -0.021 0.000 1.206 74 A CA 2.405 54.430 52.037 -0.020 0.000 0.647 74 A CB -0.555 18.421 19.000 -0.040 0.000 0.828 74 A HN 0.930 nan 8.150 nan 0.000 0.455 75 R N -0.384 120.106 120.500 -0.016 0.000 2.133 75 R HA -0.218 4.119 4.340 -0.006 0.000 0.247 75 R C 2.125 178.418 176.300 -0.012 0.000 1.151 75 R CA 2.094 58.187 56.100 -0.013 0.000 0.971 75 R CB -0.287 30.007 30.300 -0.010 0.000 0.866 75 R HN 0.738 nan 8.270 nan 0.000 0.447 76 E N -0.246 119.947 120.200 -0.013 0.000 2.170 76 E HA -0.124 4.222 4.350 -0.006 0.000 0.191 76 E C 1.880 178.466 176.600 -0.023 0.000 0.981 76 E CA 0.485 56.875 56.400 -0.016 0.000 0.830 76 E CB 0.034 29.725 29.700 -0.015 0.000 0.775 76 E HN 0.281 nan 8.360 nan 0.000 0.470 77 L N 1.119 122.328 121.223 -0.023 0.000 1.989 77 L HA -0.193 4.144 4.340 -0.006 0.000 0.211 77 L C 1.996 178.852 176.870 -0.025 0.000 1.071 77 L CA 1.752 56.574 54.840 -0.031 0.000 0.749 77 L CB -0.598 41.444 42.059 -0.030 0.000 0.890 77 L HN 0.180 nan 8.230 nan 0.000 0.431 78 L N -1.105 120.112 121.223 -0.010 0.000 2.093 78 L HA -0.192 4.144 4.340 -0.006 0.000 0.208 78 L C 2.668 179.549 176.870 0.019 0.000 1.085 78 L CA 1.307 56.156 54.840 0.014 0.000 0.755 78 L CB -0.570 41.494 42.059 0.009 0.000 0.904 78 L HN 0.399 nan 8.230 nan 0.000 0.435 79 Q N -0.153 119.648 119.800 0.002 0.000 2.119 79 Q HA -0.151 4.186 4.340 -0.006 0.000 0.201 79 Q C 2.357 178.347 176.000 -0.017 0.000 0.972 79 Q CA 1.237 57.041 55.803 0.001 0.000 0.847 79 Q CB 0.037 28.773 28.738 -0.004 0.000 0.903 79 Q HN 0.491 nan 8.270 nan 0.000 0.433 80 L N -0.545 120.655 121.223 -0.038 0.000 2.044 80 L HA -0.117 4.219 4.340 -0.006 0.000 0.205 80 L C 2.457 179.254 176.870 -0.121 0.000 1.075 80 L CA 0.841 55.636 54.840 -0.075 0.000 0.747 80 L CB -0.550 41.460 42.059 -0.082 0.000 0.903 80 L HN 0.211 nan 8.230 nan 0.000 0.435 81 A N -0.166 122.586 122.820 -0.113 0.000 1.903 81 A HA -0.326 3.991 4.320 -0.006 0.000 0.219 81 A C 2.057 179.592 177.584 -0.082 0.000 1.191 81 A CA 2.419 54.357 52.037 -0.165 0.000 0.638 81 A CB -0.701 18.314 19.000 0.025 0.000 0.823 81 A HN 0.429 nan 8.150 nan 0.000 0.451 82 D N -0.515 119.903 120.400 0.029 0.000 2.084 82 D HA -0.003 4.633 4.640 -0.006 0.000 0.196 82 D C 2.214 178.430 176.300 -0.141 0.000 0.985 82 D CA 1.557 55.615 54.000 0.096 0.000 0.826 82 D CB -0.321 40.590 40.800 0.185 0.000 0.978 82 D HN 0.324 nan 8.370 nan 0.000 0.456 83 A N -0.246 122.521 122.820 -0.089 0.000 1.972 83 A HA -0.099 4.218 4.320 -0.006 0.000 0.219 83 A C 1.907 179.388 177.584 -0.172 0.000 1.169 83 A CA 1.034 53.013 52.037 -0.098 0.000 0.635 83 A CB -0.175 18.791 19.000 -0.056 0.000 0.810 83 A HN 0.305 nan 8.150 nan 0.000 0.446 84 L N -1.750 119.338 121.223 -0.226 0.000 2.858 84 L HA 0.282 4.619 4.340 -0.006 0.000 0.251 84 L C 2.163 178.884 176.870 -0.248 0.000 1.149 84 L CA 0.805 55.525 54.840 -0.201 0.000 0.955 84 L CB 0.047 42.007 42.059 -0.166 0.000 1.289 84 L HN 0.297 nan 8.230 nan 0.000 0.542 85 G N 0.337 108.918 108.800 -0.364 0.000 2.464 85 G HA2 -0.084 3.873 3.960 -0.006 0.000 0.217 85 G HA3 -0.084 3.873 3.960 -0.006 0.000 0.217 85 G C -0.788 174.083 174.900 -0.049 0.000 1.138 85 G CA 0.390 45.380 45.100 -0.183 0.000 0.793 85 G HN 0.278 nan 8.290 nan 0.000 0.539 86 P HA -0.029 nan 4.420 nan 0.000 0.218 86 P C 1.873 179.148 177.300 -0.042 0.000 1.148 86 P CA 1.287 64.374 63.100 -0.023 0.000 0.822 86 P CB 0.128 31.812 31.700 -0.026 0.000 0.784 87 S N -0.901 114.756 115.700 -0.072 0.000 2.548 87 S HA 0.134 4.601 4.470 -0.006 0.000 0.215 87 S C 1.058 175.624 174.600 -0.057 0.000 0.976 87 S CA -0.049 58.114 58.200 -0.061 0.000 0.908 87 S CB -0.544 62.626 63.200 -0.050 0.000 0.781 87 S HN 0.186 nan 8.310 nan 0.000 0.519 88 I N -1.483 119.051 120.570 -0.059 0.000 2.693 88 I HA 0.469 4.636 4.170 -0.006 0.000 0.303 88 I C 0.998 177.122 176.117 0.012 0.000 1.025 88 I CA -1.261 60.007 61.300 -0.053 0.000 1.086 88 I CB 1.609 39.525 38.000 -0.140 0.000 1.268 88 I HN 0.107 nan 8.210 nan 0.000 0.440 89 C N 2.670 121.974 119.300 0.007 0.000 2.673 89 C HA 0.535 4.991 4.460 -0.006 0.000 0.264 89 C C 0.439 175.508 174.990 0.130 0.000 1.304 89 C CA -0.279 58.763 59.018 0.040 0.000 1.727 89 C CB -0.578 27.130 27.740 -0.052 0.000 1.932 89 C HN 0.873 nan 8.230 nan 0.000 0.563 90 M N 0.486 120.149 119.600 0.105 0.000 2.523 90 M HA 0.505 4.981 4.480 -0.006 0.000 0.287 90 M C -2.524 173.780 176.300 0.007 0.000 1.160 90 M CA -0.548 54.842 55.300 0.149 0.000 0.902 90 M CB 1.985 34.659 32.600 0.123 0.000 1.752 90 M HN 0.264 nan 8.290 nan 0.000 0.504 91 L N 3.675 124.918 121.223 0.033 0.000 2.376 91 L HA 0.615 4.952 4.340 -0.006 0.000 0.275 91 L C -1.366 175.517 176.870 0.021 0.000 0.987 91 L CA -0.356 54.422 54.840 -0.103 0.000 0.828 91 L CB 1.587 43.442 42.059 -0.339 0.000 1.249 91 L HN 0.742 nan 8.230 nan 0.000 0.409 92 K N 2.972 123.331 120.400 -0.069 0.000 2.159 92 K HA 0.631 4.948 4.320 -0.006 0.000 0.266 92 K C -0.785 175.672 176.600 -0.238 0.000 0.975 92 K CA -0.358 55.789 56.287 -0.233 0.000 0.865 92 K CB 1.376 33.672 32.500 -0.341 0.000 1.087 92 K HN 0.764 nan 8.250 nan 0.000 0.446 93 T N 0.103 114.480 114.554 -0.296 0.000 2.916 93 T HA 0.378 4.724 4.350 -0.006 0.000 0.292 93 T C -0.812 173.649 174.700 -0.399 0.000 1.064 93 T CA -0.832 61.155 62.100 -0.189 0.000 1.011 93 T CB 1.249 70.121 68.868 0.008 0.000 1.152 93 T HN 0.644 nan 8.240 nan 0.000 0.510 94 H N 0.906 119.890 119.070 -0.142 0.000 2.675 94 H HA 0.386 4.939 4.556 -0.006 0.000 0.258 94 H C 1.321 176.515 175.328 -0.224 0.000 1.271 94 H CA -0.701 55.238 56.048 -0.181 0.000 1.462 94 H CB 0.937 30.604 29.762 -0.158 0.000 1.467 94 H HN 0.592 nan 8.280 nan 0.000 0.501 95 V N -0.605 119.161 119.914 -0.247 0.000 3.026 95 V HA -0.184 3.933 4.120 -0.006 0.000 0.265 95 V C 1.400 177.086 176.094 -0.679 0.000 1.121 95 V CA 1.760 63.768 62.300 -0.486 0.000 1.142 95 V CB -0.139 31.252 31.823 -0.720 0.000 0.730 95 V HN 0.688 nan 8.190 nan 0.000 0.503 96 D N -0.607 119.496 120.400 -0.495 0.000 2.328 96 D HA 0.083 4.720 4.640 -0.006 0.000 0.221 96 D C 1.535 177.844 176.300 0.015 0.000 1.072 96 D CA 0.111 54.047 54.000 -0.107 0.000 0.850 96 D CB 0.151 40.986 40.800 0.058 0.000 0.922 96 D HN 0.539 nan 8.370 nan 0.000 0.516 97 I N -0.109 120.447 120.570 -0.023 0.000 3.941 97 I HA 0.096 4.263 4.170 -0.006 0.000 0.321 97 I C 0.681 176.812 176.117 0.023 0.000 1.284 97 I CA -0.071 61.224 61.300 -0.008 0.000 1.226 97 I CB 0.723 38.699 38.000 -0.040 0.000 1.045 97 I HN -0.122 nan 8.210 nan 0.000 0.420 98 L N 2.267 123.514 121.223 0.040 0.000 2.325 98 L HA 0.141 4.478 4.340 -0.006 0.000 0.284 98 L C 0.968 177.922 176.870 0.141 0.000 1.089 98 L CA -0.201 54.691 54.840 0.087 0.000 0.836 98 L CB 0.539 42.678 42.059 0.134 0.000 1.184 98 L HN 0.232 nan 8.230 nan 0.000 0.444 99 N N 1.996 120.754 118.700 0.097 0.000 2.166 99 N HA -0.137 4.600 4.740 -0.006 0.000 0.186 99 N C 0.546 176.126 175.510 0.116 0.000 1.019 99 N CA 1.144 54.251 53.050 0.095 0.000 0.856 99 N CB 0.053 38.573 38.487 0.055 0.000 0.993 99 N HN 0.640 nan 8.380 nan 0.000 0.426 100 D N -0.558 119.904 120.400 0.104 0.000 2.755 100 D HA 0.009 4.646 4.640 -0.006 0.000 0.257 100 D C -0.177 176.175 176.300 0.086 0.000 1.291 100 D CA -0.723 53.323 54.000 0.077 0.000 0.836 100 D CB -1.235 39.583 40.800 0.029 0.000 1.059 100 D HN 0.068 nan 8.370 nan 0.000 0.486 101 F N 2.697 122.670 119.950 0.037 0.000 2.578 101 F HA 0.324 4.848 4.527 -0.005 0.000 0.376 101 F C 0.166 175.993 175.800 0.045 0.000 1.085 101 F CA 0.281 58.305 58.000 0.040 0.000 1.260 101 F CB 0.634 39.724 39.000 0.150 0.000 1.095 101 F HN 0.040 nan 8.300 nan 0.000 0.573 102 T N 3.587 117.516 114.554 -1.042 0.000 2.883 102 T HA 0.378 4.724 4.350 -0.006 0.000 0.301 102 T C 0.565 174.551 174.700 -1.191 0.000 1.158 102 T CA -0.951 60.625 62.100 -0.874 0.000 1.007 102 T CB 1.304 69.964 68.868 -0.347 0.000 1.186 102 T HN 0.616 nan 8.240 nan 0.000 0.499 103 L N 0.344 121.177 121.223 -0.649 0.000 2.362 103 L HA 0.024 4.360 4.340 -0.006 0.000 0.219 103 L C 2.025 178.714 176.870 -0.302 0.000 1.134 103 L CA 0.984 55.593 54.840 -0.385 0.000 0.807 103 L CB -0.487 41.542 42.059 -0.050 0.000 0.927 103 L HN 0.671 nan 8.230 nan 0.000 0.447 104 D N -0.301 119.935 120.400 -0.274 0.000 2.144 104 D HA -0.110 4.527 4.640 -0.006 0.000 0.200 104 D C 2.330 178.511 176.300 -0.197 0.000 0.978 104 D CA 0.972 54.865 54.000 -0.178 0.000 0.833 104 D CB 0.096 40.816 40.800 -0.134 0.000 0.961 104 D HN 0.080 nan 8.370 nan 0.000 0.470 105 V N 0.668 120.410 119.914 -0.287 0.000 2.407 105 V HA -0.240 3.877 4.120 -0.006 0.000 0.248 105 V C 2.315 178.258 176.094 -0.252 0.000 1.055 105 V CA 1.125 63.276 62.300 -0.248 0.000 1.049 105 V CB -0.337 31.323 31.823 -0.272 0.000 0.662 105 V HN 0.174 nan 8.190 nan 0.000 0.455 106 M N -0.157 119.215 119.600 -0.380 0.000 2.175 106 M HA -0.079 4.397 4.480 -0.006 0.000 0.264 106 M C 2.075 178.290 176.300 -0.142 0.000 1.063 106 M CA 1.321 56.390 55.300 -0.386 0.000 1.119 106 M CB -1.161 30.962 32.600 -0.795 0.000 1.377 106 M HN 0.275 nan 8.290 nan 0.000 0.415 107 K N 0.167 120.501 120.400 -0.110 0.000 2.026 107 K HA -0.182 4.135 4.320 -0.006 0.000 0.208 107 K C 1.675 178.258 176.600 -0.027 0.000 1.048 107 K CA 1.289 57.556 56.287 -0.033 0.000 0.929 107 K CB -0.012 32.465 32.500 -0.039 0.000 0.713 107 K HN 0.253 nan 8.250 nan 0.000 0.439 108 E N 0.998 121.168 120.200 -0.049 0.000 2.110 108 E HA -0.196 4.151 4.350 -0.006 0.000 0.193 108 E C 2.065 178.672 176.600 0.012 0.000 0.988 108 E CA 0.713 57.098 56.400 -0.024 0.000 0.804 108 E CB -0.279 29.399 29.700 -0.036 0.000 0.745 108 E HN 0.232 nan 8.360 nan 0.000 0.458 109 L N 1.055 122.284 121.223 0.010 0.000 1.994 109 L HA -0.127 4.210 4.340 -0.006 0.000 0.208 109 L C 2.294 179.232 176.870 0.113 0.000 1.071 109 L CA 1.344 56.239 54.840 0.092 0.000 0.745 109 L CB -0.481 41.613 42.059 0.059 0.000 0.892 109 L HN 0.037 nan 8.230 nan 0.000 0.431 110 I N -0.968 119.645 120.570 0.072 0.000 2.151 110 I HA -0.395 3.771 4.170 -0.006 0.000 0.243 110 I C 2.282 178.379 176.117 -0.034 0.000 1.080 110 I CA 1.932 63.252 61.300 0.033 0.000 1.339 110 I CB -0.795 37.248 38.000 0.071 0.000 1.039 110 I HN 0.311 nan 8.210 nan 0.000 0.409 111 T N 1.270 115.815 114.554 -0.016 0.000 2.699 111 T HA -0.181 4.165 4.350 -0.006 0.000 0.268 111 T C 1.845 176.505 174.700 -0.067 0.000 1.036 111 T CA 1.409 63.485 62.100 -0.040 0.000 1.147 111 T CB -0.298 68.555 68.868 -0.026 0.000 0.862 111 T HN 0.281 nan 8.240 nan 0.000 0.446 112 L N 0.256 121.475 121.223 -0.007 0.000 2.313 112 L HA 0.080 4.417 4.340 -0.006 0.000 0.214 112 L C 2.890 179.666 176.870 -0.157 0.000 1.119 112 L CA 0.665 55.546 54.840 0.069 0.000 0.809 112 L CB -0.526 41.727 42.059 0.322 0.000 0.933 112 L HN 0.227 nan 8.230 nan 0.000 0.449 113 A N 0.368 122.906 122.820 -0.470 0.000 1.897 113 A HA -0.153 4.163 4.320 -0.006 0.000 0.215 113 A C 2.326 179.543 177.584 -0.611 0.000 1.181 113 A CA 1.253 52.571 52.037 -1.199 0.000 0.620 113 A CB -0.158 18.453 19.000 -0.648 0.000 0.821 113 A HN 0.247 nan 8.150 nan 0.000 0.443 114 K N -0.709 119.508 120.400 -0.304 0.000 1.984 114 K HA -0.148 4.169 4.320 -0.006 0.000 0.209 114 K C 2.236 178.731 176.600 -0.175 0.000 1.046 114 K CA 1.341 57.516 56.287 -0.187 0.000 0.934 114 K CB -0.706 31.724 32.500 -0.116 0.000 0.717 114 K HN 0.588 nan 8.250 nan 0.000 0.438 115 C N 1.261 120.447 119.300 -0.190 0.000 2.367 115 C HA -0.204 4.252 4.460 -0.006 0.000 0.276 115 C C 2.524 177.382 174.990 -0.220 0.000 1.195 115 C CA 1.262 60.142 59.018 -0.231 0.000 1.756 115 C CB -0.952 26.586 27.740 -0.337 0.000 2.046 115 C HN 0.439 nan 8.230 nan 0.000 0.453 116 H N -0.448 118.581 119.070 -0.067 0.000 2.547 116 H HA 0.219 4.771 4.556 -0.006 0.000 0.272 116 H C 0.506 175.832 175.328 -0.004 0.000 0.971 116 H CA 1.115 57.178 56.048 0.025 0.000 1.245 116 H CB -0.145 29.736 29.762 0.199 0.000 1.440 116 H HN 0.670 nan 8.280 nan 0.000 0.540 117 E N -0.021 120.155 120.200 -0.040 0.000 2.824 117 E HA -0.146 4.201 4.350 -0.006 0.000 0.196 117 E C -1.224 175.388 176.600 0.019 0.000 1.325 117 E CA 0.143 56.502 56.400 -0.068 0.000 0.734 117 E CB -1.605 28.096 29.700 0.001 0.000 1.131 117 E HN 0.292 nan 8.360 nan 0.000 0.410 118 F N -1.392 118.592 119.950 0.056 0.000 2.675 118 F HA 0.783 5.306 4.527 -0.006 0.000 0.324 118 F C -0.556 175.275 175.800 0.051 0.000 1.106 118 F CA -1.461 56.562 58.000 0.037 0.000 0.970 118 F CB 1.021 40.041 39.000 0.034 0.000 1.385 118 F HN -0.072 nan 8.300 nan 0.000 0.489 119 L N 1.862 123.273 121.223 0.314 0.000 2.352 119 L HA 0.568 4.904 4.340 -0.006 0.000 0.269 119 L C -0.635 176.462 176.870 0.379 0.000 1.034 119 L CA -1.028 53.946 54.840 0.223 0.000 0.806 119 L CB 2.018 44.158 42.059 0.134 0.000 1.244 119 L HN 0.579 nan 8.230 nan 0.000 0.447 120 I N 1.961 122.723 120.570 0.319 0.000 2.339 120 I HA 0.239 4.406 4.170 -0.006 0.000 0.290 120 I C -0.907 175.419 176.117 0.349 0.000 0.994 120 I CA -0.311 61.221 61.300 0.385 0.000 1.191 120 I CB 1.505 39.783 38.000 0.464 0.000 1.343 120 I HN 0.285 nan 8.210 nan 0.000 0.458 121 F N 7.034 127.056 119.950 0.120 0.000 2.427 121 F HA 0.473 4.996 4.527 -0.007 0.000 0.348 121 F C -0.186 175.614 175.800 0.000 0.000 1.125 121 F CA -1.465 56.545 58.000 0.017 0.000 0.989 121 F CB 1.215 40.201 39.000 -0.023 0.000 1.165 121 F HN 0.413 nan 8.300 nan 0.000 0.442 122 E N 4.001 124.233 120.200 0.053 0.000 2.115 122 E HA 0.162 4.509 4.350 -0.006 0.000 0.282 122 E C -1.037 175.280 176.600 -0.473 0.000 0.987 122 E CA -0.142 56.138 56.400 -0.201 0.000 0.797 122 E CB 0.685 30.337 29.700 -0.080 0.000 1.086 122 E HN 0.492 nan 8.360 nan 0.000 0.397 123 D N 3.802 123.684 120.400 -0.862 0.000 2.845 123 D HA 0.072 4.709 4.640 -0.006 0.000 0.235 123 D C 0.673 176.697 176.300 -0.460 0.000 1.158 123 D CA -0.085 53.393 54.000 -0.870 0.000 0.990 123 D CB 0.020 40.117 40.800 -1.170 0.000 1.094 123 D HN 0.400 nan 8.370 nan 0.000 0.486 124 R N 1.709 122.021 120.500 -0.313 0.000 2.240 124 R HA 0.063 4.399 4.340 -0.006 0.000 0.203 124 R C 0.327 176.380 176.300 -0.412 0.000 1.011 124 R CA 0.295 56.154 56.100 -0.401 0.000 1.007 124 R CB -0.229 29.681 30.300 -0.650 0.000 0.911 124 R HN 0.053 nan 8.270 nan 0.000 0.468 125 K N 1.229 121.484 120.400 -0.242 0.000 3.777 125 K HA -0.215 4.102 4.320 -0.006 0.000 0.276 125 K C -1.008 175.504 176.600 -0.147 0.000 0.877 125 K CA 0.519 56.671 56.287 -0.225 0.000 0.724 125 K CB -1.999 30.377 32.500 -0.207 0.000 1.589 125 K HN 0.130 nan 8.250 nan 0.000 0.444 126 F N 0.771 120.677 119.950 -0.072 0.000 2.607 126 F HA 0.028 4.552 4.527 -0.006 0.000 0.374 126 F C 1.261 177.100 175.800 0.065 0.000 1.104 126 F CA 0.753 58.749 58.000 -0.007 0.000 1.296 126 F CB 0.667 39.635 39.000 -0.053 0.000 1.085 126 F HN 0.388 nan 8.300 nan 0.000 0.584 127 A N 3.053 126.033 122.820 0.267 0.000 3.474 127 A HA 0.320 4.637 4.320 -0.006 0.000 0.251 127 A C -0.899 176.783 177.584 0.164 0.000 1.062 127 A CA -0.519 51.667 52.037 0.249 0.000 0.945 127 A CB -0.057 19.150 19.000 0.345 0.000 1.296 127 A HN 0.655 nan 8.150 nan 0.000 0.592 128 D N 0.370 120.865 120.400 0.157 0.000 2.614 128 D HA 0.489 5.126 4.640 -0.006 0.000 0.264 128 D C 0.248 176.599 176.300 0.085 0.000 1.092 128 D CA -0.399 53.668 54.000 0.112 0.000 1.071 128 D CB 1.839 42.713 40.800 0.122 0.000 1.443 128 D HN 0.541 nan 8.370 nan 0.000 0.528 129 I N -1.168 119.439 120.570 0.061 0.000 2.892 129 I HA 0.273 4.439 4.170 -0.006 0.000 0.287 129 I C 1.486 177.623 176.117 0.034 0.000 1.205 129 I CA -0.138 61.186 61.300 0.040 0.000 1.409 129 I CB 0.583 38.602 38.000 0.032 0.000 1.367 129 I HN 0.443 nan 8.210 nan 0.000 0.597 130 G N 3.723 112.532 108.800 0.014 0.000 2.556 130 G HA2 -0.400 3.556 3.960 -0.006 0.000 0.220 130 G HA3 -0.400 3.556 3.960 -0.006 0.000 0.220 130 G C 1.263 176.164 174.900 0.002 0.000 1.156 130 G CA 1.627 46.725 45.100 -0.003 0.000 0.766 130 G HN 0.868 nan 8.290 nan 0.000 0.583 131 N N -0.363 118.344 118.700 0.012 0.000 2.244 131 N HA -0.044 4.692 4.740 -0.006 0.000 0.183 131 N C 2.289 177.818 175.510 0.031 0.000 1.016 131 N CA 1.736 54.795 53.050 0.015 0.000 0.866 131 N CB -0.206 38.290 38.487 0.014 0.000 0.980 131 N HN 0.269 nan 8.380 nan 0.000 0.430 132 T N -0.371 114.211 114.554 0.048 0.000 2.809 132 T HA -0.072 4.274 4.350 -0.006 0.000 0.260 132 T C 2.031 176.795 174.700 0.107 0.000 1.039 132 T CA 1.318 63.461 62.100 0.072 0.000 1.141 132 T CB -0.466 68.448 68.868 0.077 0.000 0.869 132 T HN 0.253 nan 8.240 nan 0.000 0.437 133 V N 0.897 120.877 119.914 0.111 0.000 2.380 133 V HA -0.192 3.925 4.120 -0.006 0.000 0.251 133 V C 2.266 178.402 176.094 0.071 0.000 1.063 133 V CA 1.815 64.202 62.300 0.145 0.000 1.055 133 V CB -0.817 31.041 31.823 0.058 0.000 0.657 133 V HN 0.338 nan 8.190 nan 0.000 0.455 134 K N 0.509 120.928 120.400 0.032 0.000 2.020 134 K HA -0.251 4.066 4.320 -0.006 0.000 0.212 134 K C 2.380 179.019 176.600 0.066 0.000 1.050 134 K CA 2.468 58.769 56.287 0.022 0.000 0.929 134 K CB -0.208 32.290 32.500 -0.004 0.000 0.714 134 K HN 0.579 nan 8.250 nan 0.000 0.443 135 K N 0.228 120.676 120.400 0.080 0.000 2.062 135 K HA -0.126 4.190 4.320 -0.006 0.000 0.205 135 K C 2.236 178.929 176.600 0.155 0.000 1.051 135 K CA 1.338 57.678 56.287 0.087 0.000 0.941 135 K CB -0.025 32.516 32.500 0.069 0.000 0.719 135 K HN 0.247 nan 8.250 nan 0.000 0.440 136 Q N -0.494 119.442 119.800 0.226 0.000 2.181 136 Q HA -0.220 4.117 4.340 -0.006 0.000 0.205 136 Q C 1.727 178.044 176.000 0.528 0.000 0.980 136 Q CA 1.481 57.495 55.803 0.352 0.000 0.862 136 Q CB -0.116 28.882 28.738 0.433 0.000 0.905 136 Q HN 0.365 nan 8.270 nan 0.000 0.429 137 Y N 0.715 121.175 120.300 0.267 0.000 2.343 137 Y HA 0.020 4.568 4.550 -0.005 0.000 0.294 137 Y C 2.005 177.967 175.900 0.104 0.000 1.122 137 Y CA 1.088 59.301 58.100 0.188 0.000 1.173 137 Y CB -0.003 38.302 38.460 -0.258 0.000 1.077 137 Y HN 0.019 nan 8.280 nan 0.000 0.542 138 E N -0.265 119.936 120.200 0.001 0.000 2.033 138 E HA 0.075 4.422 4.350 -0.006 0.000 0.189 138 E C 1.571 178.190 176.600 0.033 0.000 0.979 138 E CA 0.939 57.278 56.400 -0.102 0.000 0.802 138 E CB -0.387 29.255 29.700 -0.097 0.000 0.763 138 E HN 0.466 nan 8.360 nan 0.000 0.449 139 G N -0.695 108.155 108.800 0.083 0.000 3.022 139 G HA2 0.442 4.398 3.960 -0.006 0.000 0.157 139 G HA3 0.442 4.398 3.960 -0.006 0.000 0.157 139 G C 0.421 175.388 174.900 0.112 0.000 1.468 139 G CA -0.099 45.053 45.100 0.086 0.000 1.058 139 G HN 0.595 nan 8.290 nan 0.000 0.581 140 G N -0.488 108.350 108.800 0.064 0.000 2.622 140 G HA2 -0.164 3.793 3.960 -0.006 0.000 0.272 140 G HA3 -0.164 3.793 3.960 -0.006 0.000 0.272 140 G C 0.973 175.878 174.900 0.009 0.000 1.308 140 G CA 0.959 46.062 45.100 0.006 0.000 0.919 140 G HN 1.615 nan 8.290 nan 0.000 0.565 141 I N -3.619 116.874 120.570 -0.127 0.000 3.578 141 I HA 0.401 4.568 4.170 -0.006 0.000 0.295 141 I C 1.923 178.144 176.117 0.173 0.000 1.280 141 I CA 0.797 62.076 61.300 -0.035 0.000 1.347 141 I CB -0.148 37.782 38.000 -0.116 0.000 1.051 141 I HN 0.243 nan 8.210 nan 0.000 0.460 142 F N 1.782 121.824 119.950 0.153 0.000 2.446 142 F HA 0.267 4.790 4.527 -0.006 0.000 0.292 142 F C 1.187 177.293 175.800 0.511 0.000 1.096 142 F CA -0.541 57.558 58.000 0.166 0.000 1.438 142 F CB -0.539 38.458 39.000 -0.005 0.000 1.107 142 F HN -0.004 nan 8.300 nan 0.000 0.546 143 K N 0.783 121.488 120.400 0.508 0.000 3.540 143 K HA -0.252 4.065 4.320 -0.006 0.000 0.274 143 K C 1.102 177.911 176.600 0.349 0.000 0.890 143 K CA 0.084 56.587 56.287 0.362 0.000 0.701 143 K CB -1.705 30.989 32.500 0.324 0.000 1.523 143 K HN 0.331 nan 8.250 nan 0.000 0.450 144 I N 0.324 121.059 120.570 0.275 0.000 2.194 144 I HA -0.365 3.802 4.170 -0.006 0.000 0.246 144 I C 2.456 178.198 176.117 -0.624 0.000 1.093 144 I CA 1.940 63.146 61.300 -0.156 0.000 1.355 144 I CB -0.210 37.898 38.000 0.179 0.000 1.046 144 I HN 0.612 nan 8.210 nan 0.000 0.413 145 A N 0.145 122.776 122.820 -0.315 0.000 2.067 145 A HA -0.187 4.130 4.320 -0.006 0.000 0.219 145 A C 2.362 179.806 177.584 -0.234 0.000 1.158 145 A CA 1.697 53.493 52.037 -0.402 0.000 0.661 145 A CB -0.712 17.797 19.000 -0.820 0.000 0.801 145 A HN 0.549 nan 8.150 nan 0.000 0.452 146 S N -1.156 114.477 115.700 -0.111 0.000 2.547 146 S HA -0.077 4.390 4.470 -0.006 0.000 0.235 146 S C 1.258 175.988 174.600 0.217 0.000 0.980 146 S CA 0.908 59.165 58.200 0.094 0.000 0.941 146 S CB -0.597 62.747 63.200 0.241 0.000 0.763 146 S HN 1.035 nan 8.310 nan 0.000 0.532 147 W N -1.115 120.263 121.300 0.130 0.000 1.686 147 W HA 0.568 5.224 4.660 -0.006 0.000 0.209 147 W C -0.169 176.440 176.519 0.149 0.000 0.828 147 W CA -0.257 57.165 57.345 0.129 0.000 0.960 147 W CB -0.163 29.379 29.460 0.137 0.000 0.883 147 W HN 0.289 nan 8.180 nan 0.000 0.533 148 A N 3.094 125.586 122.820 -0.546 0.000 2.343 148 A HA 0.250 4.566 4.320 -0.006 0.000 0.305 148 A C 1.099 178.657 177.584 -0.044 0.000 1.308 148 A CA 0.142 51.963 52.037 -0.360 0.000 0.949 148 A CB 0.140 18.785 19.000 -0.593 0.000 1.148 148 A HN 0.169 nan 8.150 nan 0.000 0.545 149 D N 1.819 122.259 120.400 0.068 0.000 2.116 149 D HA -0.115 4.522 4.640 -0.006 0.000 0.193 149 D C 0.434 176.735 176.300 0.001 0.000 0.998 149 D CA 1.524 55.560 54.000 0.060 0.000 0.836 149 D CB 0.093 40.938 40.800 0.075 0.000 0.951 149 D HN 0.518 nan 8.370 nan 0.000 0.449 150 L N 0.172 121.404 121.223 0.015 0.000 2.370 150 L HA 0.442 4.778 4.340 -0.006 0.000 0.266 150 L C -0.199 176.716 176.870 0.075 0.000 1.002 150 L CA -0.888 53.894 54.840 -0.097 0.000 0.818 150 L CB 2.660 44.544 42.059 -0.292 0.000 1.325 150 L HN -0.185 nan 8.230 nan 0.000 0.418 151 V N -1.234 118.640 119.914 -0.066 0.000 3.167 151 V HA 0.745 4.862 4.120 -0.006 0.000 0.310 151 V C -1.415 174.672 176.094 -0.011 0.000 1.207 151 V CA -0.776 61.585 62.300 0.102 0.000 1.059 151 V CB 2.134 33.923 31.823 -0.056 0.000 1.079 151 V HN 0.902 nan 8.190 nan 0.000 0.446 152 N N 0.101 118.884 118.700 0.138 0.000 2.455 152 N HA 0.908 5.645 4.740 -0.006 0.000 0.278 152 N C -0.825 174.715 175.510 0.051 0.000 1.291 152 N CA -0.124 52.933 53.050 0.011 0.000 0.780 152 N CB 2.129 40.664 38.487 0.080 0.000 1.520 152 N HN 1.582 nan 8.380 nan 0.000 0.486 153 A N -0.360 122.433 122.820 -0.045 0.000 2.606 153 A HA 0.565 4.882 4.320 -0.006 0.000 0.293 153 A C -1.523 176.019 177.584 -0.069 0.000 1.082 153 A CA -0.711 51.325 52.037 -0.002 0.000 0.685 153 A CB 1.077 20.113 19.000 0.061 0.000 1.284 153 A HN 0.729 nan 8.150 nan 0.000 0.408 154 H N 0.598 119.729 119.070 0.102 0.000 2.482 154 H HA 0.362 4.916 4.556 -0.005 0.000 0.344 154 H C 1.208 176.583 175.328 0.079 0.000 1.151 154 H CA 0.566 56.687 56.048 0.122 0.000 1.300 154 H CB 1.920 31.769 29.762 0.146 0.000 1.494 154 H HN 0.659 nan 8.280 nan 0.000 0.542 155 V N 0.796 120.837 119.914 0.211 0.000 3.649 155 V HA 0.003 4.120 4.120 -0.006 0.000 0.275 155 V C 1.885 177.957 176.094 -0.037 0.000 1.281 155 V CA 0.387 62.684 62.300 -0.004 0.000 1.143 155 V CB -0.425 31.312 31.823 -0.143 0.000 0.892 155 V HN 0.449 nan 8.190 nan 0.000 0.441 156 V N 1.964 121.948 119.914 0.117 0.000 2.469 156 V HA -0.058 4.058 4.120 -0.006 0.000 0.251 156 V C 0.509 176.640 176.094 0.061 0.000 1.064 156 V CA 2.680 65.055 62.300 0.125 0.000 1.066 156 V CB -1.008 30.956 31.823 0.235 0.000 0.667 156 V HN 0.578 nan 8.190 nan 0.000 0.461 157 P HA 0.177 nan 4.420 nan 0.000 0.225 157 P C 0.689 177.995 177.300 0.011 0.000 1.148 157 P CA 1.337 64.461 63.100 0.040 0.000 0.779 157 P CB -0.410 31.320 31.700 0.050 0.000 0.780 158 G N -0.838 107.953 108.800 -0.014 0.000 2.756 158 G HA2 -0.184 3.772 3.960 -0.006 0.000 0.678 158 G HA3 -0.184 3.772 3.960 -0.006 0.000 0.678 158 G C 0.968 175.843 174.900 -0.042 0.000 1.349 158 G CA -0.117 44.964 45.100 -0.032 0.000 0.847 158 G HN 0.140 nan 8.290 nan 0.000 0.548 159 S N -0.562 115.111 115.700 -0.045 0.000 2.465 159 S HA 0.030 4.497 4.470 -0.006 0.000 0.241 159 S C 2.628 177.173 174.600 -0.092 0.000 1.000 159 S CA 1.810 59.956 58.200 -0.090 0.000 0.964 159 S CB -0.535 62.667 63.200 0.004 0.000 0.763 159 S HN 2.237 nan 8.310 nan 0.000 0.512 160 G N 1.663 110.441 108.800 -0.036 0.000 2.505 160 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.220 160 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.220 160 G C 1.422 176.294 174.900 -0.047 0.000 1.145 160 G CA 0.990 46.074 45.100 -0.026 0.000 0.761 160 G HN 0.526 nan 8.290 nan 0.000 0.571 161 V N 0.393 120.280 119.914 -0.046 0.000 2.469 161 V HA -0.160 3.957 4.120 -0.006 0.000 0.251 161 V C 2.870 178.903 176.094 -0.102 0.000 1.064 161 V CA 2.189 64.463 62.300 -0.044 0.000 1.066 161 V CB -0.098 31.732 31.823 0.011 0.000 0.667 161 V HN 0.232 nan 8.190 nan 0.000 0.461 162 V N -0.907 118.909 119.914 -0.163 0.000 2.599 162 V HA -0.067 4.049 4.120 -0.006 0.000 0.245 162 V C 2.392 178.383 176.094 -0.170 0.000 1.046 162 V CA 1.622 63.800 62.300 -0.203 0.000 1.065 162 V CB -0.672 30.888 31.823 -0.438 0.000 0.703 162 V HN 0.415 nan 8.190 nan 0.000 0.464 163 K N 1.370 121.690 120.400 -0.133 0.000 2.074 163 K HA -0.145 4.172 4.320 -0.006 0.000 0.209 163 K C 2.141 178.691 176.600 -0.083 0.000 1.048 163 K CA 1.808 58.078 56.287 -0.028 0.000 0.926 163 K CB -0.952 31.561 32.500 0.023 0.000 0.713 163 K HN 0.515 nan 8.250 nan 0.000 0.444 164 G N -0.066 108.683 108.800 -0.086 0.000 2.403 164 G HA2 -0.173 3.783 3.960 -0.006 0.000 0.216 164 G HA3 -0.173 3.783 3.960 -0.006 0.000 0.216 164 G C 1.407 176.234 174.900 -0.122 0.000 1.154 164 G CA 0.470 45.521 45.100 -0.083 0.000 0.784 164 G HN 0.153 nan 8.290 nan 0.000 0.538 165 L N 0.559 121.682 121.223 -0.168 0.000 2.179 165 L HA -0.030 4.306 4.340 -0.006 0.000 0.208 165 L C 3.181 179.834 176.870 -0.362 0.000 1.096 165 L CA 1.276 56.013 54.840 -0.172 0.000 0.779 165 L CB -0.275 41.663 42.059 -0.201 0.000 0.922 165 L HN 0.444 nan 8.230 nan 0.000 0.443 166 Q N -0.233 119.186 119.800 -0.635 0.000 2.311 166 Q HA -0.160 4.177 4.340 -0.006 0.000 0.203 166 Q C 1.424 177.082 176.000 -0.569 0.000 0.954 166 Q CA 0.862 55.966 55.803 -1.164 0.000 0.885 166 Q CB -0.212 28.058 28.738 -0.780 0.000 0.963 166 Q HN 0.492 nan 8.270 nan 0.000 0.471 167 E N 0.524 120.532 120.200 -0.319 0.000 2.333 167 E HA -0.111 4.236 4.350 -0.006 0.000 0.198 167 E C 1.580 178.063 176.600 -0.194 0.000 1.007 167 E CA 1.206 57.486 56.400 -0.200 0.000 0.845 167 E CB 0.328 29.951 29.700 -0.129 0.000 0.766 167 E HN 0.265 nan 8.360 nan 0.000 0.507 168 V N -0.944 118.833 119.914 -0.229 0.000 3.212 168 V HA 0.064 4.180 4.120 -0.006 0.000 0.244 168 V C 1.980 177.917 176.094 -0.262 0.000 1.151 168 V CA 1.239 63.394 62.300 -0.242 0.000 1.119 168 V CB 0.772 32.413 31.823 -0.303 0.000 0.838 168 V HN 0.283 nan 8.190 nan 0.000 0.470 169 G N -0.190 108.456 108.800 -0.257 0.000 2.459 169 G HA2 -0.040 3.916 3.960 -0.006 0.000 0.213 169 G HA3 -0.040 3.916 3.960 -0.006 0.000 0.213 169 G C 1.481 176.385 174.900 0.006 0.000 1.155 169 G CA 0.339 45.433 45.100 -0.010 0.000 0.811 169 G HN 0.381 nan 8.290 nan 0.000 0.534 170 L N 1.074 122.169 121.223 -0.213 0.000 2.017 170 L HA -0.007 4.329 4.340 -0.006 0.000 0.208 170 L C 0.121 176.890 176.870 -0.168 0.000 1.073 170 L CA 1.381 56.182 54.840 -0.066 0.000 0.745 170 L CB -1.097 40.906 42.059 -0.094 0.000 0.894 170 L HN 0.105 nan 8.230 nan 0.000 0.432 171 P HA -0.216 nan 4.420 nan 0.000 0.218 171 P C 1.653 178.833 177.300 -0.200 0.000 1.154 171 P CA 1.652 64.634 63.100 -0.197 0.000 0.872 171 P CB -0.021 31.598 31.700 -0.135 0.000 0.790 172 L N -3.612 117.550 121.223 -0.101 0.000 2.592 172 L HA 0.114 4.450 4.340 -0.006 0.000 0.227 172 L C 0.384 177.347 176.870 0.155 0.000 1.127 172 L CA 0.196 55.046 54.840 0.016 0.000 0.884 172 L CB -0.677 41.372 42.059 -0.015 0.000 1.065 172 L HN 0.213 nan 8.230 nan 0.000 0.457 173 H N -0.434 118.706 119.070 0.117 0.000 3.025 173 H HA -0.071 4.481 4.556 -0.006 0.000 0.255 173 H C 0.156 175.637 175.328 0.254 0.000 1.246 173 H CA 0.133 56.276 56.048 0.159 0.000 1.107 173 H CB -0.795 29.015 29.762 0.080 0.000 1.259 173 H HN 0.258 nan 8.280 nan 0.000 0.351 174 R N 0.525 121.226 120.500 0.334 0.000 2.549 174 R HA 0.661 4.997 4.340 -0.006 0.000 0.267 174 R C 1.141 177.436 176.300 -0.008 0.000 1.045 174 R CA 0.110 56.351 56.100 0.234 0.000 1.115 174 R CB 0.960 31.435 30.300 0.292 0.000 1.121 174 R HN 0.275 nan 8.270 nan 0.000 0.543 175 G N -0.935 107.657 108.800 -0.346 0.000 2.511 175 G HA2 0.522 4.478 3.960 -0.006 0.000 0.318 175 G HA3 0.522 4.478 3.960 -0.006 0.000 0.318 175 G C -1.215 173.146 174.900 -0.900 0.000 1.210 175 G CA -0.330 44.286 45.100 -0.808 0.000 0.969 175 G HN 0.587 nan 8.290 nan 0.000 0.484 176 C N 0.585 119.260 119.300 -1.042 0.000 2.698 176 C HA 0.806 5.263 4.460 -0.006 0.000 0.309 176 C C -0.676 173.963 174.990 -0.586 0.000 1.186 176 C CA -0.774 57.747 59.018 -0.829 0.000 1.474 176 C CB 0.199 27.316 27.740 -1.037 0.000 2.020 176 C HN 0.649 nan 8.230 nan 0.000 0.474 177 L N 4.832 125.771 121.223 -0.473 0.000 2.331 177 L HA 0.664 5.000 4.340 -0.006 0.000 0.275 177 L C -0.532 176.147 176.870 -0.318 0.000 1.022 177 L CA -0.536 54.047 54.840 -0.428 0.000 0.812 177 L CB 1.309 43.116 42.059 -0.419 0.000 1.257 177 L HN 0.472 nan 8.230 nan 0.000 0.435 178 L N 3.471 124.481 121.223 -0.355 0.000 2.322 178 L HA 0.496 4.833 4.340 -0.006 0.000 0.281 178 L C -0.407 176.461 176.870 -0.003 0.000 1.014 178 L CA -0.608 54.116 54.840 -0.194 0.000 0.815 178 L CB 2.023 43.931 42.059 -0.252 0.000 1.247 178 L HN 0.492 nan 8.230 nan 0.000 0.421 179 I N 2.900 123.500 120.570 0.050 0.000 2.329 179 I HA 0.090 4.256 4.170 -0.006 0.000 0.295 179 I C 1.040 177.324 176.117 0.278 0.000 1.109 179 I CA 0.283 61.667 61.300 0.140 0.000 1.297 179 I CB 1.271 39.296 38.000 0.042 0.000 1.433 179 I HN 0.794 nan 8.210 nan 0.000 0.509 180 A N 5.527 128.521 122.820 0.290 0.000 2.014 180 A HA 0.246 4.563 4.320 -0.006 0.000 0.210 180 A C 0.725 178.446 177.584 0.228 0.000 1.188 180 A CA 0.526 52.734 52.037 0.285 0.000 0.731 180 A CB 0.265 19.398 19.000 0.221 0.000 0.858 180 A HN 0.655 nan 8.150 nan 0.000 0.464 181 E N -1.126 119.175 120.200 0.167 0.000 2.393 181 E HA 0.637 4.984 4.350 -0.006 0.000 0.273 181 E C -1.430 175.227 176.600 0.096 0.000 0.918 181 E CA -0.559 55.901 56.400 0.101 0.000 0.773 181 E CB 1.998 31.732 29.700 0.058 0.000 1.275 181 E HN 0.267 nan 8.360 nan 0.000 0.451 182 M N 1.014 120.646 119.600 0.053 0.000 2.465 182 M HA 0.189 4.666 4.480 -0.006 0.000 0.316 182 M C 0.919 177.228 176.300 0.015 0.000 1.121 182 M CA -0.617 54.711 55.300 0.047 0.000 0.934 182 M CB 2.006 34.633 32.600 0.044 0.000 1.692 182 M HN 0.631 nan 8.290 nan 0.000 0.444 183 S N -0.161 115.547 115.700 0.013 0.000 2.465 183 S HA -0.057 4.409 4.470 -0.006 0.000 0.241 183 S C 0.763 175.330 174.600 -0.056 0.000 1.000 183 S CA 0.583 58.772 58.200 -0.020 0.000 0.964 183 S CB -0.721 62.462 63.200 -0.028 0.000 0.763 183 S HN 0.770 nan 8.310 nan 0.000 0.512 184 S N 1.456 117.128 115.700 -0.048 0.000 2.584 184 S HA 0.381 4.847 4.470 -0.006 0.000 0.273 184 S C -0.001 174.563 174.600 -0.061 0.000 1.311 184 S CA -0.726 57.434 58.200 -0.066 0.000 1.034 184 S CB 0.499 63.666 63.200 -0.055 0.000 0.939 184 S HN 0.251 nan 8.310 nan 0.000 0.513 185 T N 2.499 117.013 114.554 -0.067 0.000 2.871 185 T HA 0.413 4.760 4.350 -0.006 0.000 0.296 185 T C 1.504 176.171 174.700 -0.054 0.000 0.998 185 T CA 0.996 63.063 62.100 -0.056 0.000 1.162 185 T CB -0.237 68.599 68.868 -0.054 0.000 0.947 185 T HN 1.614 nan 8.240 nan 0.000 0.536 186 G N 2.921 111.691 108.800 -0.051 0.000 2.155 186 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.257 186 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.257 186 G C 0.427 175.284 174.900 -0.071 0.000 0.983 186 G CA 0.320 45.388 45.100 -0.055 0.000 0.676 186 G HN 1.107 nan 8.290 nan 0.000 0.528 187 S N -0.767 114.888 115.700 -0.074 0.000 2.573 187 S HA 0.215 4.682 4.470 -0.006 0.000 0.297 187 S C 1.542 176.060 174.600 -0.137 0.000 1.280 187 S CA 0.390 58.529 58.200 -0.101 0.000 1.061 187 S CB 0.279 63.432 63.200 -0.078 0.000 0.812 187 S HN 0.575 nan 8.310 nan 0.000 0.500 188 L N 3.734 124.829 121.223 -0.214 0.000 2.628 188 L HA 0.275 4.612 4.340 -0.006 0.000 0.229 188 L C 1.221 177.794 176.870 -0.495 0.000 1.137 188 L CA -0.056 54.618 54.840 -0.275 0.000 0.909 188 L CB -0.345 41.559 42.059 -0.258 0.000 1.137 188 L HN 0.782 nan 8.230 nan 0.000 0.470 189 A N 1.011 123.548 122.820 -0.472 0.000 2.807 189 A HA 0.496 4.812 4.320 -0.006 0.000 0.307 189 A C 0.338 177.879 177.584 -0.073 0.000 1.532 189 A CA -0.053 51.730 52.037 -0.422 0.000 1.215 189 A CB -0.595 18.317 19.000 -0.146 0.000 1.127 189 A HN 0.293 nan 8.150 nan 0.000 0.543 190 T N -1.781 112.773 114.554 0.001 0.000 2.843 190 T HA 0.729 5.075 4.350 -0.006 0.000 0.302 190 T C 0.821 175.572 174.700 0.086 0.000 1.232 190 T CA 0.170 62.291 62.100 0.034 0.000 1.009 190 T CB 0.959 69.823 68.868 -0.007 0.000 1.254 190 T HN 2.068 nan 8.240 nan 0.000 0.504 191 G N 2.340 111.172 108.800 0.054 0.000 2.684 191 G HA2 -0.415 3.542 3.960 -0.006 0.000 0.342 191 G HA3 -0.415 3.542 3.960 -0.006 0.000 0.342 191 G C 0.495 175.440 174.900 0.075 0.000 1.316 191 G CA 1.357 46.487 45.100 0.051 0.000 0.994 191 G HN 1.240 nan 8.290 nan 0.000 0.541 192 D N -0.628 119.815 120.400 0.073 0.000 2.378 192 D HA 0.056 4.692 4.640 -0.006 0.000 0.222 192 D C 1.686 178.036 176.300 0.083 0.000 0.980 192 D CA 1.544 55.581 54.000 0.061 0.000 0.907 192 D CB -0.125 40.701 40.800 0.043 0.000 0.899 192 D HN 0.569 nan 8.370 nan 0.000 0.527 193 Y N 1.291 121.597 120.300 0.010 0.000 2.163 193 Y HA -0.155 4.392 4.550 -0.004 0.000 0.288 193 Y C 2.306 178.221 175.900 0.025 0.000 1.112 193 Y CA 1.511 59.622 58.100 0.018 0.000 1.104 193 Y CB -0.364 38.105 38.460 0.015 0.000 1.016 193 Y HN -0.121 nan 8.280 nan 0.000 0.497 194 T N 1.135 115.886 114.554 0.328 0.000 2.653 194 T HA -0.259 4.087 4.350 -0.006 0.000 0.268 194 T C 1.851 176.584 174.700 0.055 0.000 1.035 194 T CA 1.984 64.197 62.100 0.188 0.000 1.154 194 T CB -0.361 68.572 68.868 0.109 0.000 0.862 194 T HN 0.315 nan 8.240 nan 0.000 0.441 195 R N 0.614 121.133 120.500 0.033 0.000 2.127 195 R HA -0.051 4.286 4.340 -0.006 0.000 0.238 195 R C 2.722 179.016 176.300 -0.010 0.000 1.134 195 R CA 1.272 57.373 56.100 0.002 0.000 0.975 195 R CB -0.409 29.896 30.300 0.008 0.000 0.865 195 R HN 0.415 nan 8.270 nan 0.000 0.447 196 A N 0.720 123.512 122.820 -0.047 0.000 1.929 196 A HA -0.016 4.301 4.320 -0.006 0.000 0.216 196 A C 2.277 179.826 177.584 -0.058 0.000 1.176 196 A CA 1.360 53.348 52.037 -0.082 0.000 0.628 196 A CB -0.363 18.522 19.000 -0.191 0.000 0.816 196 A HN 0.378 nan 8.150 nan 0.000 0.444 197 A N -0.535 122.257 122.820 -0.047 0.000 1.969 197 A HA 0.085 4.401 4.320 -0.006 0.000 0.218 197 A C 2.159 179.849 177.584 0.177 0.000 1.169 197 A CA 1.659 53.719 52.037 0.038 0.000 0.635 197 A CB -0.612 18.464 19.000 0.127 0.000 0.810 197 A HN 0.325 nan 8.150 nan 0.000 0.445 198 V N -0.110 119.894 119.914 0.149 0.000 2.273 198 V HA -0.211 3.906 4.120 -0.006 0.000 0.242 198 V C 2.532 178.703 176.094 0.129 0.000 1.035 198 V CA 1.895 64.306 62.300 0.185 0.000 1.013 198 V CB -0.844 30.974 31.823 -0.008 0.000 0.652 198 V HN 0.512 nan 8.190 nan 0.000 0.452 199 R N -0.436 120.110 120.500 0.076 0.000 2.113 199 R HA -0.276 4.061 4.340 -0.006 0.000 0.244 199 R C 2.363 178.723 176.300 0.101 0.000 1.142 199 R CA 2.342 58.489 56.100 0.077 0.000 0.953 199 R CB -0.555 29.774 30.300 0.048 0.000 0.860 199 R HN 0.436 nan 8.270 nan 0.000 0.438 200 M N 0.194 119.838 119.600 0.074 0.000 2.108 200 M HA -0.205 4.271 4.480 -0.006 0.000 0.261 200 M C 2.327 178.702 176.300 0.125 0.000 1.066 200 M CA 2.005 57.357 55.300 0.087 0.000 1.107 200 M CB -0.154 32.431 32.600 -0.026 0.000 1.356 200 M HN 0.294 nan 8.290 nan 0.000 0.406 201 A N -0.042 122.785 122.820 0.012 0.000 1.883 201 A HA -0.226 4.091 4.320 -0.006 0.000 0.217 201 A C 1.832 179.517 177.584 0.168 0.000 1.186 201 A CA 2.108 54.075 52.037 -0.115 0.000 0.624 201 A CB -0.830 17.805 19.000 -0.609 0.000 0.822 201 A HN 0.656 nan 8.150 nan 0.000 0.444 202 E N -0.198 120.124 120.200 0.202 0.000 2.152 202 E HA -0.157 4.190 4.350 -0.006 0.000 0.192 202 E C 1.532 178.251 176.600 0.199 0.000 0.983 202 E CA 1.091 57.672 56.400 0.301 0.000 0.818 202 E CB -0.099 29.748 29.700 0.246 0.000 0.758 202 E HN 0.934 nan 8.360 nan 0.000 0.467 203 E N -0.443 119.856 120.200 0.165 0.000 2.403 203 E HA -0.045 4.302 4.350 -0.006 0.000 0.187 203 E C 0.051 176.536 176.600 -0.193 0.000 1.073 203 E CA 0.408 56.828 56.400 0.034 0.000 0.888 203 E CB 0.111 29.834 29.700 0.038 0.000 1.035 203 E HN 0.329 nan 8.360 nan 0.000 0.471 204 H N -0.711 118.418 119.070 0.099 0.000 3.334 204 H HA 0.083 4.636 4.556 -0.006 0.000 0.256 204 H C 1.029 176.445 175.328 0.145 0.000 1.162 204 H CA 0.348 56.458 56.048 0.104 0.000 1.030 204 H CB 0.834 30.647 29.762 0.085 0.000 2.151 204 H HN 0.213 nan 8.280 nan 0.000 0.742 205 S N 0.175 116.013 115.700 0.229 0.000 2.461 205 S HA -0.263 4.203 4.470 -0.006 0.000 0.249 205 S C 1.654 176.346 174.600 0.154 0.000 1.012 205 S CA 1.493 59.801 58.200 0.179 0.000 0.982 205 S CB 0.045 63.287 63.200 0.071 0.000 0.764 205 S HN 0.514 nan 8.310 nan 0.000 0.506 206 E N -0.443 119.865 120.200 0.180 0.000 2.150 206 E HA -0.023 4.324 4.350 -0.006 0.000 0.193 206 E C 1.426 178.263 176.600 0.395 0.000 0.985 206 E CA 1.010 57.543 56.400 0.222 0.000 0.814 206 E CB -0.105 29.680 29.700 0.143 0.000 0.752 206 E HN 0.705 nan 8.360 nan 0.000 0.466 207 F N 0.327 120.345 119.950 0.114 0.000 2.577 207 F HA 0.131 4.654 4.527 -0.006 0.000 0.276 207 F C 0.661 176.370 175.800 -0.151 0.000 1.032 207 F CA -0.110 57.890 58.000 0.000 0.000 1.297 207 F CB 0.491 39.502 39.000 0.019 0.000 1.061 207 F HN -0.391 nan 8.300 nan 0.000 0.680 208 V N 3.738 123.608 119.914 -0.074 0.000 2.421 208 V HA 0.028 4.145 4.120 -0.006 0.000 0.271 208 V C 1.317 177.371 176.094 -0.066 0.000 1.031 208 V CA 0.440 62.628 62.300 -0.187 0.000 1.032 208 V CB 0.450 32.220 31.823 -0.089 0.000 1.009 208 V HN 0.267 nan 8.190 nan 0.000 0.477 209 V N 2.542 122.294 119.914 -0.270 0.000 3.608 209 V HA 0.676 4.792 4.120 -0.006 0.000 0.269 209 V C 0.908 177.026 176.094 0.040 0.000 1.245 209 V CA 1.049 63.245 62.300 -0.174 0.000 1.138 209 V CB -0.568 31.065 31.823 -0.317 0.000 0.841 209 V HN 1.012 nan 8.190 nan 0.000 0.451 210 G N -0.408 108.324 108.800 -0.114 0.000 2.455 210 G HA2 0.388 4.345 3.960 -0.006 0.000 0.223 210 G HA3 0.388 4.345 3.960 -0.006 0.000 0.223 210 G C -1.679 172.708 174.900 -0.855 0.000 1.226 210 G CA -0.559 44.340 45.100 -0.335 0.000 0.948 210 G HN 0.142 nan 8.290 nan 0.000 0.478 211 F N -0.296 119.520 119.950 -0.224 0.000 2.599 211 F HA 0.693 5.217 4.527 -0.005 0.000 0.311 211 F C -0.248 175.519 175.800 -0.056 0.000 1.076 211 F CA -0.967 56.951 58.000 -0.137 0.000 0.937 211 F CB 2.174 41.141 39.000 -0.055 0.000 1.282 211 F HN 0.164 nan 8.300 nan 0.000 0.460 212 I N 2.604 123.274 120.570 0.168 0.000 2.304 212 I HA 0.404 4.570 4.170 -0.006 0.000 0.291 212 I C -0.032 176.214 176.117 0.216 0.000 1.018 212 I CA -0.251 61.150 61.300 0.168 0.000 1.260 212 I CB 0.195 38.273 38.000 0.129 0.000 1.390 212 I HN 0.649 nan 8.210 nan 0.000 0.475 213 S N 3.125 118.946 115.700 0.201 0.000 2.638 213 S HA 0.685 5.151 4.470 -0.006 0.000 0.274 213 S C 0.555 175.210 174.600 0.091 0.000 1.157 213 S CA -0.261 58.023 58.200 0.140 0.000 0.826 213 S CB 1.530 64.801 63.200 0.118 0.000 1.139 213 S HN 0.575 nan 8.310 nan 0.000 0.474 214 G N 0.509 109.337 108.800 0.047 0.000 2.453 214 G HA2 0.347 4.303 3.960 -0.006 0.000 0.215 214 G HA3 0.347 4.303 3.960 -0.006 0.000 0.215 214 G C 0.290 175.194 174.900 0.006 0.000 1.147 214 G CA 0.569 45.689 45.100 0.033 0.000 0.802 214 G HN 0.927 nan 8.290 nan 0.000 0.535 215 S N -1.000 114.674 115.700 -0.042 0.000 2.709 215 S HA 0.566 5.032 4.470 -0.006 0.000 0.302 215 S C -0.325 174.112 174.600 -0.271 0.000 1.127 215 S CA -0.920 57.215 58.200 -0.109 0.000 0.905 215 S CB 1.950 65.092 63.200 -0.097 0.000 1.151 215 S HN 0.358 nan 8.310 nan 0.000 0.510 216 R N 0.314 120.566 120.500 -0.412 0.000 2.538 216 R HA 0.205 4.542 4.340 -0.006 0.000 0.282 216 R C -0.534 175.475 176.300 -0.486 0.000 1.009 216 R CA 0.233 55.841 56.100 -0.820 0.000 1.063 216 R CB 0.010 30.036 30.300 -0.456 0.000 0.945 216 R HN 0.532 nan 8.270 nan 0.000 0.414 217 V N 2.455 122.107 119.914 -0.437 0.000 3.350 217 V HA 0.065 4.181 4.120 -0.006 0.000 0.246 217 V C 0.387 176.330 176.094 -0.252 0.000 1.363 217 V CA 0.557 62.669 62.300 -0.313 0.000 1.162 217 V CB 1.043 32.590 31.823 -0.460 0.000 0.947 217 V HN 0.807 nan 8.190 nan 0.000 0.454 218 S N -0.279 115.355 115.700 -0.110 0.000 2.617 218 S HA 0.395 4.861 4.470 -0.006 0.000 0.283 218 S C 0.722 175.415 174.600 0.154 0.000 1.189 218 S CA -0.456 57.760 58.200 0.026 0.000 1.036 218 S CB 1.375 64.679 63.200 0.174 0.000 1.014 218 S HN 0.158 nan 8.310 nan 0.000 0.522 219 M N 2.052 121.732 119.600 0.133 0.000 2.510 219 M HA 0.229 4.705 4.480 -0.006 0.000 0.256 219 M C 0.298 176.701 176.300 0.172 0.000 1.132 219 M CA 0.536 55.911 55.300 0.126 0.000 1.105 219 M CB -0.858 31.788 32.600 0.077 0.000 1.375 219 M HN 0.480 nan 8.290 nan 0.000 0.477 220 K N 2.252 122.797 120.400 0.240 0.000 2.351 220 K HA 0.034 4.350 4.320 -0.006 0.000 0.287 220 K C -1.568 175.176 176.600 0.240 0.000 1.068 220 K CA -0.946 55.487 56.287 0.244 0.000 0.998 220 K CB 0.458 33.182 32.500 0.374 0.000 0.968 220 K HN 0.016 nan 8.250 nan 0.000 0.464 221 P HA -0.110 nan 4.420 nan 0.000 0.236 221 P C 0.043 177.395 177.300 0.088 0.000 1.172 221 P CA 0.911 64.094 63.100 0.138 0.000 0.759 221 P CB 0.348 32.107 31.700 0.097 0.000 0.843 222 E N -1.275 118.915 120.200 -0.016 0.000 2.482 222 E HA 0.071 4.417 4.350 -0.006 0.000 0.196 222 E C 0.112 176.603 176.600 -0.183 0.000 1.047 222 E CA 0.231 56.544 56.400 -0.145 0.000 0.869 222 E CB -0.373 29.141 29.700 -0.311 0.000 0.836 222 E HN 0.314 nan 8.360 nan 0.000 0.520 223 F N 0.609 120.573 119.950 0.024 0.000 2.415 223 F HA 0.304 4.829 4.527 -0.004 0.000 0.348 223 F C 0.093 175.815 175.800 -0.129 0.000 1.119 223 F CA -1.099 56.872 58.000 -0.049 0.000 1.069 223 F CB 0.863 39.896 39.000 0.055 0.000 1.124 223 F HN -0.212 nan 8.300 nan 0.000 0.472 224 L N 4.785 126.054 121.223 0.076 0.000 2.426 224 L HA 0.195 4.532 4.340 -0.006 0.000 0.271 224 L C -0.114 176.680 176.870 -0.126 0.000 1.169 224 L CA -0.208 54.628 54.840 -0.005 0.000 0.836 224 L CB 0.293 42.333 42.059 -0.032 0.000 1.112 224 L HN 0.505 nan 8.230 nan 0.000 0.465 225 H N 4.437 123.622 119.070 0.192 0.000 2.505 225 H HA 0.471 5.024 4.556 -0.006 0.000 0.338 225 H C -1.002 174.392 175.328 0.110 0.000 1.057 225 H CA -0.675 55.476 56.048 0.173 0.000 1.202 225 H CB 1.846 31.699 29.762 0.153 0.000 1.466 225 H HN 0.259 nan 8.280 nan 0.000 0.499 226 L N 2.921 124.261 121.223 0.195 0.000 2.343 226 L HA 0.259 4.596 4.340 -0.006 0.000 0.278 226 L C 0.319 177.284 176.870 0.158 0.000 0.996 226 L CA -0.266 54.656 54.840 0.137 0.000 0.831 226 L CB 1.926 44.026 42.059 0.067 0.000 1.232 226 L HN 0.508 nan 8.230 nan 0.000 0.413 227 T N 4.822 119.463 114.554 0.146 0.000 2.758 227 T HA 0.576 4.922 4.350 -0.006 0.000 0.285 227 T C -2.515 172.258 174.700 0.121 0.000 0.981 227 T CA -1.146 61.032 62.100 0.130 0.000 0.965 227 T CB 1.557 70.495 68.868 0.117 0.000 0.927 227 T HN 0.257 nan 8.240 nan 0.000 0.448 228 P HA 0.537 nan 4.420 nan 0.000 0.289 228 P C 0.274 177.642 177.300 0.113 0.000 1.300 228 P CA -0.365 62.800 63.100 0.109 0.000 0.828 228 P CB 0.629 32.388 31.700 0.099 0.000 1.235 229 G N -1.734 107.153 108.800 0.145 0.000 2.368 229 G HA2 -0.036 3.920 3.960 -0.006 0.000 0.290 229 G HA3 -0.036 3.920 3.960 -0.006 0.000 0.290 229 G C -0.643 174.459 174.900 0.337 0.000 1.098 229 G CA -0.242 44.954 45.100 0.161 0.000 1.073 229 G HN 0.477 nan 8.290 nan 0.000 0.511 230 V N 0.669 120.819 119.914 0.394 0.000 2.638 230 V HA 0.794 4.910 4.120 -0.006 0.000 0.306 230 V C 0.080 176.200 176.094 0.044 0.000 1.052 230 V CA -0.544 61.895 62.300 0.231 0.000 0.885 230 V CB 2.052 33.953 31.823 0.129 0.000 0.999 230 V HN 0.629 nan 8.190 nan 0.000 0.424 231 Q N 2.171 121.999 119.800 0.045 0.000 2.435 231 Q HA 0.475 4.811 4.340 -0.006 0.000 0.282 231 Q C 0.320 176.426 176.000 0.176 0.000 1.020 231 Q CA -0.821 54.987 55.803 0.008 0.000 0.820 231 Q CB 2.888 31.329 28.738 -0.495 0.000 1.436 231 Q HN 0.588 nan 8.270 nan 0.000 0.395 232 L N 0.446 121.797 121.223 0.213 0.000 2.042 232 L HA -0.126 4.211 4.340 -0.006 0.000 0.210 232 L C 0.466 177.338 176.870 0.003 0.000 1.076 232 L CA 1.356 56.187 54.840 -0.015 0.000 0.749 232 L CB 0.042 41.960 42.059 -0.235 0.000 0.893 232 L HN 0.514 nan 8.230 nan 0.000 0.432 233 E N 0.266 120.469 120.200 0.004 0.000 2.266 233 E HA 0.369 4.716 4.350 -0.006 0.000 0.277 233 E C -0.200 176.424 176.600 0.041 0.000 1.018 233 E CA -0.217 56.189 56.400 0.010 0.000 0.840 233 E CB 1.431 31.131 29.700 -0.000 0.000 1.082 233 E HN 0.118 nan 8.360 nan 0.000 0.395 234 A N 1.689 124.543 122.820 0.057 0.000 2.425 234 A HA 0.573 4.889 4.320 -0.006 0.000 0.242 234 A C 0.666 178.317 177.584 0.113 0.000 1.077 234 A CA 0.850 52.942 52.037 0.091 0.000 0.781 234 A CB 0.315 19.356 19.000 0.067 0.000 1.020 234 A HN 0.686 nan 8.150 nan 0.000 0.494 235 G N -1.011 107.892 108.800 0.171 0.000 2.344 235 G HA2 0.645 4.601 3.960 -0.006 0.000 0.282 235 G HA3 0.645 4.601 3.960 -0.006 0.000 0.282 235 G C -0.326 174.724 174.900 0.250 0.000 1.281 235 G CA 0.218 45.440 45.100 0.204 0.000 0.877 235 G HN 2.218 nan 8.290 nan 0.000 0.494 236 G N -0.995 107.949 108.800 0.241 0.000 2.490 236 G HA2 0.683 4.640 3.960 -0.006 0.000 0.308 236 G HA3 0.683 4.640 3.960 -0.006 0.000 0.308 236 G C -1.781 173.143 174.900 0.040 0.000 1.286 236 G CA 0.746 45.830 45.100 -0.026 0.000 0.825 236 G HN 1.383 nan 8.290 nan 0.000 0.479 237 D N -1.854 118.496 120.400 -0.085 0.000 2.449 237 D HA 0.299 4.935 4.640 -0.006 0.000 0.250 237 D C 1.282 177.568 176.300 -0.023 0.000 1.050 237 D CA -0.273 53.721 54.000 -0.011 0.000 1.024 237 D CB 0.434 41.235 40.800 0.001 0.000 1.218 237 D HN 0.541 nan 8.370 nan 0.000 0.566 238 N N -0.199 118.496 118.700 -0.009 0.000 2.064 238 N HA -0.255 4.482 4.740 -0.006 0.000 0.200 238 N C 0.968 176.460 175.510 -0.030 0.000 1.028 238 N CA 1.213 54.254 53.050 -0.015 0.000 0.880 238 N CB -0.522 37.959 38.487 -0.010 0.000 1.062 238 N HN 0.288 nan 8.380 nan 0.000 0.454 239 L N 0.023 121.223 121.223 -0.038 0.000 2.928 239 L HA 0.358 4.695 4.340 -0.006 0.000 0.236 239 L C 0.929 177.763 176.870 -0.059 0.000 1.290 239 L CA -0.016 54.798 54.840 -0.044 0.000 1.099 239 L CB 0.093 42.128 42.059 -0.040 0.000 1.437 239 L HN 0.616 nan 8.230 nan 0.000 0.493 240 G N -0.479 108.280 108.800 -0.068 0.000 2.175 240 G HA2 -0.301 3.656 3.960 -0.006 0.000 0.244 240 G HA3 -0.301 3.656 3.960 -0.006 0.000 0.244 240 G C 0.210 175.042 174.900 -0.114 0.000 0.982 240 G CA -0.190 44.863 45.100 -0.078 0.000 0.641 240 G HN 0.411 nan 8.290 nan 0.000 0.527 241 Q N 0.985 120.691 119.800 -0.158 0.000 2.332 241 Q HA 0.590 4.926 4.340 -0.006 0.000 0.263 241 Q C 0.311 176.101 176.000 -0.350 0.000 0.979 241 Q CA 0.549 56.187 55.803 -0.276 0.000 0.885 241 Q CB 0.347 28.862 28.738 -0.372 0.000 1.218 241 Q HN 0.593 nan 8.270 nan 0.000 0.405 242 Q N 2.705 122.290 119.800 -0.359 0.000 2.365 242 Q HA 0.425 4.762 4.340 -0.006 0.000 0.269 242 Q C -1.228 174.569 176.000 -0.338 0.000 1.061 242 Q CA -0.647 54.988 55.803 -0.280 0.000 0.816 242 Q CB 1.920 30.587 28.738 -0.118 0.000 1.325 242 Q HN 0.642 nan 8.270 nan 0.000 0.446 243 Y N 0.575 120.888 120.300 0.022 0.000 2.446 243 Y HA 0.443 4.991 4.550 -0.004 0.000 0.338 243 Y C 0.191 176.114 175.900 0.038 0.000 1.055 243 Y CA -0.837 57.283 58.100 0.033 0.000 1.101 243 Y CB 1.785 40.270 38.460 0.040 0.000 1.221 243 Y HN 0.521 nan 8.280 nan 0.000 0.460 244 N N 0.256 119.104 118.700 0.247 0.000 2.312 244 N HA 0.294 5.031 4.740 -0.006 0.000 0.296 244 N C -1.251 174.353 175.510 0.158 0.000 1.193 244 N CA -0.628 52.517 53.050 0.158 0.000 0.773 244 N CB 2.134 40.687 38.487 0.109 0.000 1.435 244 N HN 0.637 nan 8.380 nan 0.000 0.484 245 S N 0.160 115.932 115.700 0.119 0.000 2.592 245 S HA 0.285 4.751 4.470 -0.006 0.000 0.271 245 S C -1.814 172.861 174.600 0.125 0.000 1.326 245 S CA -0.826 57.443 58.200 0.116 0.000 1.024 245 S CB 1.658 64.902 63.200 0.072 0.000 0.921 245 S HN 0.279 nan 8.310 nan 0.000 0.527 246 P HA -0.209 nan 4.420 nan 0.000 0.216 246 P C 1.706 179.076 177.300 0.116 0.000 1.157 246 P CA 1.498 64.693 63.100 0.157 0.000 0.880 246 P CB -0.008 31.802 31.700 0.185 0.000 0.791 247 Q N -0.308 119.543 119.800 0.085 0.000 2.096 247 Q HA -0.271 4.066 4.340 -0.006 0.000 0.204 247 Q C 2.187 178.220 176.000 0.056 0.000 0.982 247 Q CA 1.804 57.644 55.803 0.062 0.000 0.850 247 Q CB -0.348 28.413 28.738 0.039 0.000 0.901 247 Q HN 0.056 nan 8.270 nan 0.000 0.422 248 E N -0.148 120.088 120.200 0.059 0.000 2.007 248 E HA -0.156 4.190 4.350 -0.006 0.000 0.194 248 E C 1.888 178.520 176.600 0.053 0.000 0.999 248 E CA 1.850 58.281 56.400 0.051 0.000 0.811 248 E CB -0.631 29.103 29.700 0.056 0.000 0.762 248 E HN 0.237 nan 8.360 nan 0.000 0.450 249 V N 0.992 120.950 119.914 0.073 0.000 2.220 249 V HA -0.273 3.844 4.120 -0.006 0.000 0.246 249 V C 2.425 178.563 176.094 0.073 0.000 1.049 249 V CA 1.970 64.315 62.300 0.075 0.000 1.003 249 V CB -0.532 31.351 31.823 0.100 0.000 0.634 249 V HN 0.327 nan 8.190 nan 0.000 0.444 250 I N 0.591 121.221 120.570 0.100 0.000 2.141 250 I HA -0.077 4.090 4.170 -0.006 0.000 0.236 250 I C 2.691 178.855 176.117 0.079 0.000 1.071 250 I CA 2.048 63.419 61.300 0.119 0.000 1.345 250 I CB -2.193 35.911 38.000 0.173 0.000 1.066 250 I HN 0.376 nan 8.210 nan 0.000 0.406 251 G N 0.976 109.811 108.800 0.058 0.000 2.453 251 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.215 251 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.215 251 G C 1.886 176.789 174.900 0.006 0.000 1.201 251 G CA 0.763 45.875 45.100 0.020 0.000 0.784 251 G HN 0.332 nan 8.290 nan 0.000 0.545 252 K N -0.496 119.911 120.400 0.011 0.000 2.067 252 K HA 0.155 4.472 4.320 -0.006 0.000 0.203 252 K C 2.631 179.227 176.600 -0.007 0.000 1.048 252 K CA 0.434 56.721 56.287 0.001 0.000 0.954 252 K CB 0.009 32.513 32.500 0.006 0.000 0.737 252 K HN 0.046 nan 8.250 nan 0.000 0.444 253 R N -0.801 119.697 120.500 -0.003 0.000 2.280 253 R HA 0.070 4.407 4.340 -0.006 0.000 0.195 253 R C 0.537 176.804 176.300 -0.055 0.000 0.935 253 R CA 0.705 56.790 56.100 -0.025 0.000 1.033 253 R CB 0.899 31.190 30.300 -0.015 0.000 0.964 253 R HN 0.432 nan 8.270 nan 0.000 0.489 254 G N 0.896 109.680 108.800 -0.026 0.000 2.134 254 G HA2 -0.248 3.709 3.960 -0.006 0.000 0.209 254 G HA3 -0.248 3.709 3.960 -0.006 0.000 0.209 254 G C 0.065 174.955 174.900 -0.016 0.000 0.993 254 G CA 0.302 45.382 45.100 -0.032 0.000 0.669 254 G HN 0.306 nan 8.290 nan 0.000 0.519 255 S N -0.918 114.799 115.700 0.027 0.000 2.669 255 S HA 0.565 5.031 4.470 -0.006 0.000 0.270 255 S C 1.083 175.818 174.600 0.226 0.000 1.225 255 S CA 0.246 58.508 58.200 0.103 0.000 0.991 255 S CB 0.900 64.159 63.200 0.098 0.000 0.987 255 S HN 0.205 nan 8.310 nan 0.000 0.552 256 D N 0.696 121.270 120.400 0.290 0.000 2.566 256 D HA 0.290 4.926 4.640 -0.006 0.000 0.253 256 D C 0.049 176.468 176.300 0.199 0.000 0.992 256 D CA 0.749 54.950 54.000 0.335 0.000 0.940 256 D CB 0.226 41.225 40.800 0.331 0.000 1.095 256 D HN 0.385 nan 8.370 nan 0.000 0.480 257 I N 1.638 122.286 120.570 0.129 0.000 2.530 257 I HA 0.276 4.442 4.170 -0.006 0.000 0.297 257 I C -0.350 175.830 176.117 0.105 0.000 1.011 257 I CA -0.954 60.386 61.300 0.066 0.000 1.107 257 I CB 2.514 40.517 38.000 0.006 0.000 1.285 257 I HN -0.124 nan 8.210 nan 0.000 0.436 258 I N 4.077 124.707 120.570 0.100 0.000 2.392 258 I HA 0.545 4.712 4.170 -0.006 0.000 0.295 258 I C -0.701 175.453 176.117 0.062 0.000 0.985 258 I CA -0.559 60.799 61.300 0.098 0.000 1.221 258 I CB 1.350 39.420 38.000 0.115 0.000 1.366 258 I HN 0.344 nan 8.210 nan 0.000 0.467 259 I N 6.379 126.989 120.570 0.066 0.000 2.304 259 I HA 0.372 4.538 4.170 -0.006 0.000 0.291 259 I C -0.687 175.421 176.117 -0.015 0.000 1.018 259 I CA -0.676 60.650 61.300 0.042 0.000 1.260 259 I CB 1.534 39.587 38.000 0.090 0.000 1.390 259 I HN 0.377 nan 8.210 nan 0.000 0.475 260 V N 6.178 126.033 119.914 -0.099 0.000 2.447 260 V HA 0.432 4.548 4.120 -0.006 0.000 0.292 260 V C 0.608 176.581 176.094 -0.201 0.000 1.021 260 V CA -0.329 61.833 62.300 -0.230 0.000 0.850 260 V CB 1.265 32.782 31.823 -0.510 0.000 1.005 260 V HN 0.943 nan 8.190 nan 0.000 0.426 261 G N 3.566 112.287 108.800 -0.131 0.000 2.548 261 G HA2 0.078 4.035 3.960 -0.006 0.000 0.221 261 G HA3 0.078 4.035 3.960 -0.006 0.000 0.221 261 G C 1.116 175.950 174.900 -0.111 0.000 1.796 261 G CA -0.079 44.968 45.100 -0.088 0.000 0.889 261 G HN 0.542 nan 8.290 nan 0.000 0.599 262 R N 0.403 120.865 120.500 -0.063 0.000 2.152 262 R HA -0.004 4.332 4.340 -0.006 0.000 0.232 262 R C 2.658 178.890 176.300 -0.113 0.000 1.117 262 R CA 0.939 57.005 56.100 -0.057 0.000 0.981 262 R CB -0.438 29.869 30.300 0.013 0.000 0.870 262 R HN 0.398 nan 8.270 nan 0.000 0.451 263 G N 0.740 109.407 108.800 -0.222 0.000 2.442 263 G HA2 -0.240 3.717 3.960 -0.006 0.000 0.219 263 G HA3 -0.240 3.717 3.960 -0.006 0.000 0.219 263 G C 1.335 176.197 174.900 -0.063 0.000 1.141 263 G CA 0.845 45.827 45.100 -0.197 0.000 0.763 263 G HN 0.206 nan 8.290 nan 0.000 0.554 264 I N 0.186 120.652 120.570 -0.173 0.000 2.685 264 I HA 0.093 4.259 4.170 -0.006 0.000 0.251 264 I C 2.377 178.471 176.117 -0.037 0.000 1.102 264 I CA -0.096 61.170 61.300 -0.056 0.000 1.442 264 I CB 0.019 37.953 38.000 -0.110 0.000 1.194 264 I HN -0.030 nan 8.210 nan 0.000 0.448 265 I N 0.633 121.165 120.570 -0.064 0.000 2.194 265 I HA -0.274 3.893 4.170 -0.006 0.000 0.246 265 I C 2.433 178.535 176.117 -0.025 0.000 1.093 265 I CA 1.697 62.970 61.300 -0.044 0.000 1.355 265 I CB -1.525 36.447 38.000 -0.046 0.000 1.046 265 I HN 0.173 nan 8.210 nan 0.000 0.413 266 S N 0.595 116.282 115.700 -0.022 0.000 2.461 266 S HA 0.175 4.641 4.470 -0.006 0.000 0.228 266 S C 1.282 175.881 174.600 -0.003 0.000 1.005 266 S CA 0.342 58.536 58.200 -0.011 0.000 0.942 266 S CB -0.300 62.895 63.200 -0.008 0.000 0.776 266 S HN 0.509 nan 8.310 nan 0.000 0.514 267 A N 1.284 124.107 122.820 0.005 0.000 2.547 267 A HA 0.508 4.825 4.320 -0.006 0.000 0.233 267 A C 1.549 179.137 177.584 0.006 0.000 1.067 267 A CA 0.453 52.499 52.037 0.015 0.000 0.763 267 A CB -0.109 18.913 19.000 0.037 0.000 1.007 267 A HN 0.375 nan 8.150 nan 0.000 0.506 268 A N 0.914 123.737 122.820 0.005 0.000 1.854 268 A HA 0.037 4.354 4.320 -0.006 0.000 0.214 268 A C 1.145 178.729 177.584 0.000 0.000 1.192 268 A CA 1.620 53.658 52.037 0.001 0.000 0.611 268 A CB -0.274 18.727 19.000 0.001 0.000 0.832 268 A HN 0.805 nan 8.150 nan 0.000 0.442 269 D N -0.846 119.556 120.400 0.003 0.000 2.500 269 D HA 0.339 4.975 4.640 -0.006 0.000 0.219 269 D C 1.005 177.308 176.300 0.005 0.000 1.137 269 D CA -0.302 53.699 54.000 0.001 0.000 0.946 269 D CB 0.369 41.169 40.800 0.001 0.000 1.022 269 D HN 0.061 nan 8.370 nan 0.000 0.518 270 R N 1.627 122.126 120.500 -0.001 0.000 2.117 270 R HA -0.120 4.216 4.340 -0.006 0.000 0.243 270 R C 1.823 178.122 176.300 -0.001 0.000 1.143 270 R CA 0.765 56.864 56.100 -0.002 0.000 0.968 270 R CB -0.397 29.890 30.300 -0.020 0.000 0.863 270 R HN 0.383 nan 8.270 nan 0.000 0.444 271 L N 0.719 121.936 121.223 -0.010 0.000 2.046 271 L HA -0.144 4.192 4.340 -0.006 0.000 0.208 271 L C 1.903 178.773 176.870 0.001 0.000 1.077 271 L CA 1.948 56.780 54.840 -0.014 0.000 0.747 271 L CB -0.631 41.417 42.059 -0.018 0.000 0.896 271 L HN 0.100 nan 8.230 nan 0.000 0.432 272 E N -0.351 119.853 120.200 0.005 0.000 2.152 272 E HA -0.075 4.272 4.350 -0.006 0.000 0.192 272 E C 2.093 178.706 176.600 0.023 0.000 0.983 272 E CA 1.202 57.607 56.400 0.008 0.000 0.818 272 E CB -0.254 29.446 29.700 0.001 0.000 0.758 272 E HN 0.530 nan 8.360 nan 0.000 0.467 273 A N 0.929 123.778 122.820 0.047 0.000 1.858 273 A HA -0.061 4.255 4.320 -0.006 0.000 0.216 273 A C 2.474 180.180 177.584 0.202 0.000 1.190 273 A CA 2.239 54.346 52.037 0.117 0.000 0.617 273 A CB -1.176 17.907 19.000 0.137 0.000 0.827 273 A HN 0.346 nan 8.150 nan 0.000 0.443 274 A N -0.639 122.259 122.820 0.131 0.000 1.948 274 A HA -0.204 4.112 4.320 -0.006 0.000 0.220 274 A C 1.975 179.626 177.584 0.111 0.000 1.177 274 A CA 1.887 53.993 52.037 0.115 0.000 0.636 274 A CB -0.471 18.537 19.000 0.014 0.000 0.815 274 A HN 0.506 nan 8.150 nan 0.000 0.449 275 E N -0.526 119.709 120.200 0.058 0.000 2.072 275 E HA -0.151 4.196 4.350 -0.006 0.000 0.191 275 E C 2.175 178.796 176.600 0.035 0.000 0.985 275 E CA 1.157 57.578 56.400 0.035 0.000 0.801 275 E CB -0.389 29.318 29.700 0.012 0.000 0.750 275 E HN 0.591 nan 8.360 nan 0.000 0.452 276 M N -0.369 119.231 119.600 0.000 0.000 2.106 276 M HA -0.198 4.278 4.480 -0.006 0.000 0.259 276 M C 2.183 178.417 176.300 -0.110 0.000 1.068 276 M CA 1.520 56.764 55.300 -0.093 0.000 1.100 276 M CB -1.188 31.278 32.600 -0.223 0.000 1.351 276 M HN 0.164 nan 8.290 nan 0.000 0.404 277 Y N -0.411 119.903 120.300 0.023 0.000 2.337 277 Y HA -0.051 4.495 4.550 -0.006 0.000 0.293 277 Y C 2.767 178.707 175.900 0.066 0.000 1.123 277 Y CA 1.056 59.177 58.100 0.035 0.000 1.201 277 Y CB -0.302 38.165 38.460 0.012 0.000 1.011 277 Y HN 0.192 nan 8.280 nan 0.000 0.545 278 R N 0.986 121.604 120.500 0.196 0.000 2.070 278 R HA -0.177 4.160 4.340 -0.006 0.000 0.233 278 R C 1.859 178.281 176.300 0.203 0.000 1.137 278 R CA 1.830 58.025 56.100 0.158 0.000 0.945 278 R CB -0.096 30.246 30.300 0.071 0.000 0.845 278 R HN 0.239 nan 8.270 nan 0.000 0.430 279 K N -0.344 120.146 120.400 0.149 0.000 2.217 279 K HA -0.031 4.286 4.320 -0.006 0.000 0.202 279 K C 1.992 178.711 176.600 0.197 0.000 1.051 279 K CA 1.038 57.434 56.287 0.182 0.000 0.952 279 K CB 0.025 32.588 32.500 0.105 0.000 0.736 279 K HN 0.218 nan 8.250 nan 0.000 0.453 280 A N 1.603 124.502 122.820 0.133 0.000 1.854 280 A HA -0.027 4.290 4.320 -0.006 0.000 0.214 280 A C 2.402 180.087 177.584 0.168 0.000 1.192 280 A CA 1.573 53.671 52.037 0.101 0.000 0.611 280 A CB -0.729 18.283 19.000 0.021 0.000 0.832 280 A HN 0.278 nan 8.150 nan 0.000 0.442 281 A N -1.590 121.364 122.820 0.222 0.000 1.933 281 A HA -0.187 4.130 4.320 -0.006 0.000 0.218 281 A C 2.124 179.922 177.584 0.358 0.000 1.175 281 A CA 1.334 53.530 52.037 0.265 0.000 0.628 281 A CB -0.846 18.311 19.000 0.262 0.000 0.814 281 A HN 0.842 nan 8.150 nan 0.000 0.444 282 W N 0.431 121.845 121.300 0.190 0.000 2.409 282 W HA -0.089 4.568 4.660 -0.006 0.000 0.299 282 W C 1.812 178.502 176.519 0.286 0.000 1.203 282 W CA 1.563 59.067 57.345 0.265 0.000 1.298 282 W CB 0.026 29.603 29.460 0.196 0.000 1.127 282 W HN 0.357 nan 8.180 nan 0.000 0.528 283 E N 0.397 120.735 120.200 0.230 0.000 2.208 283 E HA -0.115 4.232 4.350 -0.006 0.000 0.193 283 E C 2.195 178.794 176.600 -0.001 0.000 0.988 283 E CA 1.130 57.574 56.400 0.073 0.000 0.828 283 E CB -0.287 29.474 29.700 0.101 0.000 0.763 283 E HN 0.272 nan 8.360 nan 0.000 0.478 284 A N 0.347 123.205 122.820 0.063 0.000 1.929 284 A HA -0.181 4.136 4.320 -0.006 0.000 0.216 284 A C 2.078 179.665 177.584 0.004 0.000 1.176 284 A CA 1.265 53.326 52.037 0.040 0.000 0.628 284 A CB -0.678 18.375 19.000 0.088 0.000 0.816 284 A HN 0.401 nan 8.150 nan 0.000 0.444 285 Y N 0.451 120.675 120.300 -0.126 0.000 2.133 285 Y HA -0.123 4.423 4.550 -0.006 0.000 0.287 285 Y C 1.855 177.532 175.900 -0.371 0.000 1.134 285 Y CA 1.700 59.658 58.100 -0.237 0.000 1.133 285 Y CB -0.540 37.778 38.460 -0.237 0.000 0.987 285 Y HN 0.160 nan 8.280 nan 0.000 0.502 286 L N -0.034 120.704 121.223 -0.807 0.000 2.051 286 L HA -0.329 4.007 4.340 -0.006 0.000 0.214 286 L C 2.513 179.115 176.870 -0.447 0.000 1.076 286 L CA 1.942 56.340 54.840 -0.736 0.000 0.758 286 L CB -0.741 41.052 42.059 -0.443 0.000 0.890 286 L HN 0.268 nan 8.230 nan 0.000 0.433 287 S N -1.295 114.238 115.700 -0.279 0.000 2.428 287 S HA -0.136 4.331 4.470 -0.006 0.000 0.230 287 S C 1.995 176.480 174.600 -0.192 0.000 1.014 287 S CA 0.856 58.947 58.200 -0.183 0.000 0.957 287 S CB -0.145 62.994 63.200 -0.103 0.000 0.784 287 S HN 0.353 nan 8.310 nan 0.000 0.499 288 R N 0.758 121.118 120.500 -0.233 0.000 2.080 288 R HA 0.195 4.532 4.340 -0.006 0.000 0.222 288 R C 2.276 178.422 176.300 -0.257 0.000 1.107 288 R CA 0.493 56.478 56.100 -0.192 0.000 0.980 288 R CB -0.285 29.934 30.300 -0.134 0.000 0.879 288 R HN 0.329 nan 8.270 nan 0.000 0.439 289 L N 1.068 122.025 121.223 -0.444 0.000 2.012 289 L HA -0.048 4.289 4.340 -0.006 0.000 0.210 289 L C 1.224 177.917 176.870 -0.294 0.000 1.073 289 L CA 1.220 55.788 54.840 -0.453 0.000 0.748 289 L CB -1.128 40.452 42.059 -0.799 0.000 0.891 289 L HN 0.399 nan 8.230 nan 0.000 0.431 290 G N 0.000 108.630 108.800 -0.283 0.000 5.446 290 G HA2 0.000 3.957 3.960 -0.006 0.000 0.244 290 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 290 G CA 0.000 44.987 45.100 -0.189 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925