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 2zd9_1_B DATA FIRST_RESID 9 DATA SEQUENCE IYAPLNAVLA APGLLAVAAL TIPDMSGRSR LALAALLAVI WGAYLLQLAA DATA SEQUENCE TLLKRRAGVV RDRTPKIAID VLAVLVPLAA FLLDGSPDWS LYCAVWLLKP DATA SEQUENCE LRDSTFFPVL GRVLANEARN LIGVTTLFGV VLFAVALAAY VIERDIQPEK DATA SEQUENCE FGSIPQAMWW AVVTLSTTGY GDTIPQSFAG RVLAGAVMMS GIGIFGLWAG DATA SEQUENCE ILATGFYQEV RRGDFVRNWQ LVAAVPLFQK L 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.123 176.117 0.009 0.000 1.063 9 I CA 0.000 61.305 61.300 0.008 0.000 1.566 9 I CB 0.000 38.007 38.000 0.011 0.000 1.214 10 Y N 2.566 122.871 120.300 0.008 0.000 2.960 10 Y HA 0.747 5.297 4.550 -0.000 0.000 0.393 10 Y C 1.010 176.916 175.900 0.010 0.000 1.118 10 Y CA 0.662 58.767 58.100 0.007 0.000 1.850 10 Y CB -0.086 38.376 38.460 0.003 0.000 1.827 10 Y HN 2.249 nan 8.280 nan 0.000 0.463 11 A N 0.534 123.363 122.820 0.015 0.000 2.013 11 A HA 0.243 4.563 4.320 -0.000 0.000 0.204 11 A C -0.706 176.893 177.584 0.026 0.000 1.262 11 A CA 0.503 52.552 52.037 0.020 0.000 0.800 11 A CB -0.665 18.349 19.000 0.022 0.000 0.909 11 A HN 0.466 nan 8.150 nan 0.000 0.472 12 P HA 0.338 nan 4.420 nan 0.000 0.219 12 P C 0.261 177.582 177.300 0.034 0.000 1.832 12 P CA -0.119 63.004 63.100 0.039 0.000 1.014 12 P CB 0.111 31.838 31.700 0.046 0.000 1.939 13 L N 0.048 121.288 121.223 0.028 0.000 2.275 13 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 13 L C 2.106 178.997 176.870 0.034 0.000 1.119 13 L CA 0.871 55.723 54.840 0.019 0.000 0.790 13 L CB -0.659 41.406 42.059 0.010 0.000 0.919 13 L HN 0.161 nan 8.230 nan 0.000 0.443 14 N N 0.114 118.850 118.700 0.061 0.000 2.354 14 N HA -0.059 4.681 4.740 -0.000 0.000 0.179 14 N C 1.683 177.276 175.510 0.138 0.000 1.021 14 N CA 1.134 54.255 53.050 0.119 0.000 0.887 14 N CB 0.147 38.691 38.487 0.094 0.000 0.974 14 N HN 0.277 nan 8.380 nan 0.000 0.437 15 A N -0.637 122.235 122.820 0.086 0.000 1.984 15 A HA 0.111 4.431 4.320 -0.000 0.000 0.214 15 A C 2.216 179.839 177.584 0.064 0.000 1.173 15 A CA 0.470 52.557 52.037 0.083 0.000 0.673 15 A CB -0.357 18.686 19.000 0.071 0.000 0.830 15 A HN 0.090 nan 8.150 nan 0.000 0.453 16 V N 0.583 120.519 119.914 0.037 0.000 2.332 16 V HA -0.279 3.840 4.120 -0.000 0.000 0.248 16 V C 2.523 178.609 176.094 -0.014 0.000 1.055 16 V CA 2.065 64.372 62.300 0.011 0.000 1.038 16 V CB -0.863 30.959 31.823 -0.002 0.000 0.651 16 V HN 0.584 nan 8.190 nan 0.000 0.450 17 L N 0.249 121.445 121.223 -0.044 0.000 2.131 17 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 17 L C 2.680 179.475 176.870 -0.126 0.000 1.092 17 L CA 1.493 56.240 54.840 -0.156 0.000 0.759 17 L CB -0.834 41.019 42.059 -0.344 0.000 0.903 17 L HN 0.342 nan 8.230 nan 0.000 0.435 18 A N 0.110 122.949 122.820 0.030 0.000 1.972 18 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 18 A C 2.581 180.221 177.584 0.093 0.000 1.169 18 A CA 1.522 53.624 52.037 0.109 0.000 0.635 18 A CB -0.629 18.479 19.000 0.180 0.000 0.810 18 A HN 0.382 nan 8.150 nan 0.000 0.446 19 A N 0.687 123.541 122.820 0.057 0.000 1.849 19 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 19 A C 0.288 177.905 177.584 0.055 0.000 1.202 19 A CA 2.096 54.166 52.037 0.055 0.000 0.629 19 A CB -1.841 17.179 19.000 0.033 0.000 0.834 19 A HN 0.468 nan 8.150 nan 0.000 0.447 20 P HA 0.022 nan 4.420 nan 0.000 0.221 20 P C 1.652 178.995 177.300 0.072 0.000 1.150 20 P CA 1.327 64.448 63.100 0.036 0.000 0.800 20 P CB -0.375 31.329 31.700 0.007 0.000 0.787 21 G N 0.446 109.290 108.800 0.073 0.000 2.459 21 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 21 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 21 G C 1.463 176.569 174.900 0.343 0.000 1.183 21 G CA 0.714 45.929 45.100 0.192 0.000 0.776 21 G HN 0.229 nan 8.290 nan 0.000 0.552 22 L N -0.190 121.204 121.223 0.286 0.000 2.109 22 L HA 0.093 4.433 4.340 -0.000 0.000 0.207 22 L C 2.871 179.818 176.870 0.127 0.000 1.086 22 L CA 0.301 55.276 54.840 0.226 0.000 0.760 22 L CB -0.331 41.842 42.059 0.189 0.000 0.910 22 L HN 0.157 nan 8.230 nan 0.000 0.437 23 L N -0.358 120.925 121.223 0.100 0.000 2.131 23 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 23 L C 2.811 179.711 176.870 0.050 0.000 1.092 23 L CA 1.017 55.894 54.840 0.061 0.000 0.759 23 L CB -0.623 41.465 42.059 0.049 0.000 0.903 23 L HN 0.256 nan 8.230 nan 0.000 0.435 24 A N -0.452 122.412 122.820 0.073 0.000 1.930 24 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 24 A C 2.290 179.881 177.584 0.011 0.000 1.175 24 A CA 1.535 53.606 52.037 0.056 0.000 0.627 24 A CB -0.668 18.392 19.000 0.100 0.000 0.815 24 A HN 0.208 nan 8.150 nan 0.000 0.443 25 V N -0.086 119.843 119.914 0.024 0.000 2.343 25 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 25 V C 3.001 179.057 176.094 -0.063 0.000 1.051 25 V CA 1.913 64.183 62.300 -0.049 0.000 1.036 25 V CB -1.357 30.452 31.823 -0.023 0.000 0.654 25 V HN 0.615 nan 8.190 nan 0.000 0.451 26 A N 0.348 123.155 122.820 -0.023 0.000 1.845 26 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 26 A C 2.461 180.025 177.584 -0.034 0.000 1.195 26 A CA 2.060 54.082 52.037 -0.025 0.000 0.616 26 A CB -1.064 17.935 19.000 -0.002 0.000 0.832 26 A HN 0.584 nan 8.150 nan 0.000 0.443 27 A N -0.773 122.034 122.820 -0.022 0.000 2.032 27 A HA -0.116 4.204 4.320 -0.000 0.000 0.221 27 A C 2.169 179.728 177.584 -0.042 0.000 1.165 27 A CA 1.650 53.674 52.037 -0.022 0.000 0.645 27 A CB -0.605 18.392 19.000 -0.006 0.000 0.807 27 A HN 0.578 nan 8.150 nan 0.000 0.453 28 L N -0.159 121.020 121.223 -0.073 0.000 2.217 28 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 28 L C 2.616 179.421 176.870 -0.108 0.000 1.107 28 L CA 1.880 56.652 54.840 -0.112 0.000 0.783 28 L CB -0.158 41.778 42.059 -0.207 0.000 0.919 28 L HN 0.602 nan 8.230 nan 0.000 0.442 29 T N -2.810 111.688 114.554 -0.093 0.000 3.100 29 T HA 0.154 4.504 4.350 -0.000 0.000 0.253 29 T C 0.825 175.494 174.700 -0.052 0.000 1.118 29 T CA -0.234 61.818 62.100 -0.080 0.000 1.058 29 T CB -0.572 68.250 68.868 -0.076 0.000 0.953 29 T HN 0.122 nan 8.240 nan 0.000 0.515 30 I N 3.526 124.071 120.570 -0.042 0.000 2.587 30 I HA 0.226 4.396 4.170 -0.000 0.000 0.284 30 I C -2.095 174.007 176.117 -0.025 0.000 1.134 30 I CA -2.126 59.157 61.300 -0.028 0.000 1.410 30 I CB 0.280 38.268 38.000 -0.020 0.000 1.392 30 I HN 0.059 nan 8.210 nan 0.000 0.545 31 P HA 0.154 nan 4.420 nan 0.000 0.274 31 P C -0.617 176.676 177.300 -0.012 0.000 1.246 31 P CA -0.114 62.976 63.100 -0.017 0.000 0.795 31 P CB 0.405 32.095 31.700 -0.016 0.000 1.006 32 D N -1.327 119.067 120.400 -0.009 0.000 2.746 32 D HA -0.121 4.519 4.640 -0.000 0.000 0.236 32 D C -0.505 175.792 176.300 -0.005 0.000 1.129 32 D CA 1.051 55.047 54.000 -0.006 0.000 0.691 32 D CB -1.000 39.797 40.800 -0.005 0.000 1.077 32 D HN 0.261 nan 8.370 nan 0.000 0.432 33 M N 0.294 119.890 119.600 -0.006 0.000 2.364 33 M HA 0.239 4.719 4.480 -0.000 0.000 0.334 33 M C 0.611 176.910 176.300 -0.001 0.000 1.107 33 M CA -0.592 54.705 55.300 -0.004 0.000 0.988 33 M CB 1.915 34.510 32.600 -0.009 0.000 1.673 33 M HN 0.043 nan 8.290 nan 0.000 0.441 34 S N 1.149 116.850 115.700 0.003 0.000 2.562 34 S HA 0.268 4.738 4.470 -0.000 0.000 0.281 34 S C 1.263 175.868 174.600 0.009 0.000 1.333 34 S CA -0.135 58.068 58.200 0.006 0.000 1.052 34 S CB 0.765 63.970 63.200 0.008 0.000 0.884 34 S HN 0.916 nan 8.310 nan 0.000 0.506 35 G N 1.592 110.399 108.800 0.012 0.000 2.470 35 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 35 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 35 G C 1.391 176.304 174.900 0.023 0.000 1.121 35 G CA 0.603 45.713 45.100 0.017 0.000 0.766 35 G HN 0.809 nan 8.290 nan 0.000 0.553 36 R N 0.122 120.634 120.500 0.020 0.000 2.066 36 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 36 R C 2.533 178.849 176.300 0.026 0.000 1.131 36 R CA 1.729 57.843 56.100 0.023 0.000 0.955 36 R CB -0.410 29.901 30.300 0.019 0.000 0.851 36 R HN 0.295 nan 8.270 nan 0.000 0.432 37 S N -0.258 115.455 115.700 0.022 0.000 2.501 37 S HA 0.045 4.515 4.470 -0.000 0.000 0.220 37 S C 1.830 176.444 174.600 0.023 0.000 0.997 37 S CA 0.177 58.390 58.200 0.022 0.000 0.919 37 S CB -0.084 63.126 63.200 0.016 0.000 0.778 37 S HN 0.334 nan 8.310 nan 0.000 0.523 38 R N 0.338 120.851 120.500 0.020 0.000 2.115 38 R HA 0.098 4.438 4.340 -0.000 0.000 0.226 38 R C 2.237 178.560 176.300 0.038 0.000 1.100 38 R CA 1.077 57.187 56.100 0.017 0.000 0.980 38 R CB -0.268 30.038 30.300 0.010 0.000 0.875 38 R HN 0.459 nan 8.270 nan 0.000 0.445 39 L N 0.101 121.354 121.223 0.051 0.000 2.156 39 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 39 L C 2.239 179.160 176.870 0.084 0.000 1.095 39 L CA 1.396 56.281 54.840 0.076 0.000 0.770 39 L CB -0.218 41.882 42.059 0.068 0.000 0.914 39 L HN 0.172 nan 8.230 nan 0.000 0.439 40 A N -0.270 122.587 122.820 0.063 0.000 1.933 40 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 40 A C 2.100 179.727 177.584 0.071 0.000 1.175 40 A CA 1.442 53.517 52.037 0.062 0.000 0.628 40 A CB -0.629 18.398 19.000 0.044 0.000 0.814 40 A HN 0.397 nan 8.150 nan 0.000 0.444 41 L N -0.789 120.471 121.223 0.062 0.000 2.072 41 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 41 L C 2.997 179.928 176.870 0.101 0.000 1.079 41 L CA 1.886 56.764 54.840 0.062 0.000 0.752 41 L CB -1.662 40.413 42.059 0.027 0.000 0.906 41 L HN 0.454 nan 8.230 nan 0.000 0.436 42 A N -0.178 122.714 122.820 0.120 0.000 1.972 42 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 42 A C 2.506 180.258 177.584 0.281 0.000 1.169 42 A CA 1.663 53.835 52.037 0.225 0.000 0.635 42 A CB -0.450 18.711 19.000 0.268 0.000 0.810 42 A HN 0.400 nan 8.150 nan 0.000 0.446 43 A N -0.592 122.349 122.820 0.201 0.000 1.898 43 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 43 A C 2.088 179.777 177.584 0.174 0.000 1.181 43 A CA 1.571 53.718 52.037 0.184 0.000 0.620 43 A CB -0.592 18.484 19.000 0.127 0.000 0.819 43 A HN 0.586 nan 8.150 nan 0.000 0.442 44 L N -0.220 121.089 121.223 0.143 0.000 2.083 44 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 44 L C 2.288 179.258 176.870 0.166 0.000 1.083 44 L CA 1.450 56.361 54.840 0.118 0.000 0.752 44 L CB -0.385 41.725 42.059 0.085 0.000 0.899 44 L HN 0.414 nan 8.230 nan 0.000 0.433 45 L N -1.071 120.303 121.223 0.251 0.000 2.046 45 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 45 L C 2.647 179.798 176.870 0.469 0.000 1.077 45 L CA 1.288 56.368 54.840 0.401 0.000 0.747 45 L CB -0.858 41.468 42.059 0.445 0.000 0.896 45 L HN 0.360 nan 8.230 nan 0.000 0.432 46 A N -0.493 122.573 122.820 0.410 0.000 1.902 46 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 46 A C 2.329 180.127 177.584 0.357 0.000 1.181 46 A CA 1.673 53.973 52.037 0.438 0.000 0.623 46 A CB -0.817 18.376 19.000 0.322 0.000 0.818 46 A HN 0.189 nan 8.150 nan 0.000 0.443 47 V N 0.254 120.286 119.914 0.196 0.000 2.287 47 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 47 V C 2.413 178.494 176.094 -0.022 0.000 1.053 47 V CA 2.292 64.635 62.300 0.072 0.000 1.027 47 V CB -0.714 31.129 31.823 0.034 0.000 0.646 47 V HN 0.591 nan 8.190 nan 0.000 0.447 48 I N -1.452 119.080 120.570 -0.064 0.000 2.353 48 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 48 I C 2.286 178.199 176.117 -0.341 0.000 1.119 48 I CA 1.649 62.740 61.300 -0.348 0.000 1.417 48 I CB -0.426 37.272 38.000 -0.503 0.000 1.078 48 I HN 0.506 nan 8.210 nan 0.000 0.421 49 W N 2.181 123.423 121.300 -0.096 0.000 2.338 49 W HA -0.134 4.526 4.660 0.000 0.000 0.304 49 W C 2.300 178.881 176.519 0.102 0.000 1.212 49 W CA 1.649 59.119 57.345 0.209 0.000 1.264 49 W CB -0.695 29.020 29.460 0.425 0.000 1.142 49 W HN 0.060 nan 8.180 nan 0.000 0.512 50 G N 0.042 108.738 108.800 -0.174 0.000 2.422 50 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 50 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 50 G C 1.616 176.341 174.900 -0.292 0.000 1.140 50 G CA 1.181 46.048 45.100 -0.388 0.000 0.775 50 G HN 0.468 nan 8.290 nan 0.000 0.545 51 A N 0.005 122.669 122.820 -0.261 0.000 1.930 51 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 51 A C 2.136 179.592 177.584 -0.213 0.000 1.175 51 A CA 1.083 52.959 52.037 -0.268 0.000 0.627 51 A CB -0.544 18.239 19.000 -0.362 0.000 0.815 51 A HN 0.508 nan 8.150 nan 0.000 0.443 52 Y N -1.564 118.622 120.300 -0.190 0.000 2.395 52 Y HA -0.043 4.507 4.550 -0.000 0.000 0.293 52 Y C 2.185 177.996 175.900 -0.148 0.000 1.123 52 Y CA 0.447 58.462 58.100 -0.141 0.000 1.227 52 Y CB 0.051 38.462 38.460 -0.082 0.000 1.012 52 Y HN 0.361 nan 8.280 nan 0.000 0.552 53 L N -0.281 120.861 121.223 -0.135 0.000 2.109 53 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 53 L C 2.068 178.856 176.870 -0.136 0.000 1.086 53 L CA 1.249 55.958 54.840 -0.219 0.000 0.760 53 L CB -0.577 41.182 42.059 -0.500 0.000 0.910 53 L HN 0.224 nan 8.230 nan 0.000 0.437 54 L N -0.613 120.532 121.223 -0.130 0.000 2.093 54 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 54 L C 2.422 179.267 176.870 -0.041 0.000 1.085 54 L CA 1.762 56.551 54.840 -0.086 0.000 0.755 54 L CB -0.702 41.301 42.059 -0.093 0.000 0.904 54 L HN 0.459 nan 8.230 nan 0.000 0.435 55 Q N -0.326 119.468 119.800 -0.009 0.000 2.167 55 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 55 Q C 2.058 178.071 176.000 0.021 0.000 0.970 55 Q CA 1.195 57.015 55.803 0.028 0.000 0.855 55 Q CB -0.415 28.385 28.738 0.104 0.000 0.911 55 Q HN 0.432 nan 8.270 nan 0.000 0.438 56 L N -0.287 120.946 121.223 0.016 0.000 2.083 56 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 56 L C 1.858 178.726 176.870 -0.004 0.000 1.083 56 L CA 2.161 57.005 54.840 0.007 0.000 0.752 56 L CB -1.205 40.858 42.059 0.006 0.000 0.899 56 L HN 0.349 nan 8.230 nan 0.000 0.433 57 A N -0.193 122.617 122.820 -0.017 0.000 1.930 57 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 57 A C 2.356 179.932 177.584 -0.012 0.000 1.175 57 A CA 1.364 53.389 52.037 -0.019 0.000 0.627 57 A CB -0.696 18.285 19.000 -0.031 0.000 0.815 57 A HN 0.528 nan 8.150 nan 0.000 0.443 58 A N -1.017 121.797 122.820 -0.010 0.000 2.172 58 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 58 A C 2.033 179.617 177.584 -0.000 0.000 1.154 58 A CA 1.910 53.944 52.037 -0.006 0.000 0.701 58 A CB -0.660 18.338 19.000 -0.005 0.000 0.789 58 A HN 0.446 nan 8.150 nan 0.000 0.465 59 T N -0.722 113.833 114.554 0.001 0.000 3.021 59 T HA 0.146 4.496 4.350 -0.000 0.000 0.245 59 T C 1.684 176.385 174.700 0.002 0.000 1.028 59 T CA 0.654 62.756 62.100 0.003 0.000 1.139 59 T CB -0.194 68.678 68.868 0.005 0.000 0.884 59 T HN 0.285 nan 8.240 nan 0.000 0.457 60 L N 0.190 121.413 121.223 0.001 0.000 2.313 60 L HA 0.151 4.491 4.340 -0.000 0.000 0.214 60 L C 1.944 178.814 176.870 -0.001 0.000 1.119 60 L CA 0.470 55.311 54.840 0.000 0.000 0.809 60 L CB -0.161 41.899 42.059 0.001 0.000 0.933 60 L HN 0.176 nan 8.230 nan 0.000 0.449 61 L N -0.197 121.024 121.223 -0.003 0.000 2.129 61 L HA 0.036 4.376 4.340 -0.000 0.000 0.200 61 L C 1.032 177.900 176.870 -0.003 0.000 1.159 61 L CA 0.651 55.489 54.840 -0.004 0.000 0.795 61 L CB -0.208 41.846 42.059 -0.007 0.000 0.951 61 L HN 0.055 nan 8.230 nan 0.000 0.463 62 K N 1.195 121.593 120.400 -0.003 0.000 2.448 62 K HA 0.125 4.445 4.320 -0.000 0.000 0.278 62 K C -0.421 176.178 176.600 -0.000 0.000 1.009 62 K CA 0.034 56.319 56.287 -0.002 0.000 0.995 62 K CB 0.479 32.978 32.500 -0.003 0.000 0.917 62 K HN 0.232 nan 8.250 nan 0.000 0.481 63 R N 2.375 122.874 120.500 -0.000 0.000 2.512 63 R HA 0.201 4.541 4.340 -0.000 0.000 0.291 63 R C -0.686 175.615 176.300 0.001 0.000 1.097 63 R CA -0.560 55.540 56.100 0.001 0.000 0.940 63 R CB 1.277 31.578 30.300 0.001 0.000 1.198 63 R HN 0.944 nan 8.270 nan 0.000 0.429 64 R N 2.210 122.710 120.500 0.001 0.000 2.424 64 R HA 0.259 4.599 4.340 -0.000 0.000 0.300 64 R C -1.559 174.742 176.300 0.002 0.000 0.730 64 R CA 0.261 56.362 56.100 0.001 0.000 0.969 64 R CB 1.367 31.668 30.300 0.001 0.000 1.669 64 R HN 0.459 nan 8.270 nan 0.000 0.500 65 A N 0.590 123.412 122.820 0.003 0.000 2.483 65 A HA 0.726 5.046 4.320 -0.000 0.000 0.308 65 A C 0.125 177.711 177.584 0.003 0.000 1.291 65 A CA -0.069 51.970 52.037 0.004 0.000 0.774 65 A CB 0.820 19.823 19.000 0.005 0.000 1.134 65 A HN 0.429 nan 8.150 nan 0.000 0.471 66 G N -0.032 108.769 108.800 0.003 0.000 2.483 66 G HA2 0.148 4.108 3.960 -0.000 0.000 0.521 66 G HA3 0.148 4.108 3.960 -0.000 0.000 0.521 66 G C 0.262 175.163 174.900 0.002 0.000 1.278 66 G CA -0.274 44.828 45.100 0.002 0.000 0.965 66 G HN 1.130 nan 8.290 nan 0.000 0.504 67 V N -0.542 119.372 119.914 0.001 0.000 2.523 67 V HA 0.351 4.471 4.120 -0.000 0.000 0.226 67 V C 1.261 177.356 176.094 0.001 0.000 1.107 67 V CA 1.410 63.711 62.300 0.001 0.000 1.121 67 V CB -0.182 31.641 31.823 0.000 0.000 0.753 67 V HN 1.110 nan 8.190 nan 0.000 0.497 68 V N 2.042 121.956 119.914 0.001 0.000 2.327 68 V HA 0.418 4.538 4.120 -0.000 0.000 0.272 68 V C -0.093 176.002 176.094 0.001 0.000 1.019 68 V CA -0.434 61.867 62.300 0.001 0.000 0.814 68 V CB 0.982 32.805 31.823 0.000 0.000 1.040 68 V HN 0.349 nan 8.190 nan 0.000 0.440 69 R N 1.864 122.366 120.500 0.002 0.000 2.457 69 R HA 0.398 4.738 4.340 -0.000 0.000 0.284 69 R C -0.674 175.628 176.300 0.003 0.000 1.024 69 R CA -0.577 55.524 56.100 0.002 0.000 1.025 69 R CB 1.241 31.544 30.300 0.004 0.000 1.063 69 R HN 0.690 nan 8.270 nan 0.000 0.493 70 D N 2.342 122.743 120.400 0.003 0.000 2.396 70 D HA 0.118 4.758 4.640 -0.000 0.000 0.225 70 D C -0.511 175.791 176.300 0.004 0.000 1.121 70 D CA -0.394 53.607 54.000 0.003 0.000 0.853 70 D CB 0.458 41.259 40.800 0.001 0.000 1.043 70 D HN 0.562 nan 8.370 nan 0.000 0.500 71 R N 1.478 121.981 120.500 0.004 0.000 2.583 71 R HA 0.213 4.553 4.340 -0.000 0.000 0.329 71 R C 0.114 176.417 176.300 0.004 0.000 1.166 71 R CA -0.573 55.531 56.100 0.006 0.000 1.264 71 R CB -0.648 29.656 30.300 0.008 0.000 1.324 71 R HN 0.093 nan 8.270 nan 0.000 0.684 72 T N 1.278 115.834 114.554 0.003 0.000 2.746 72 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 72 T C -0.791 173.909 174.700 0.001 0.000 1.039 72 T CA 1.310 63.412 62.100 0.002 0.000 1.142 72 T CB -0.620 68.249 68.868 0.002 0.000 0.866 72 T HN 0.314 nan 8.240 nan 0.000 0.444 73 P HA 0.028 nan 4.420 nan 0.000 0.219 73 P C 1.176 178.473 177.300 -0.006 0.000 1.150 73 P CA 1.030 64.128 63.100 -0.004 0.000 0.814 73 P CB -0.009 31.688 31.700 -0.005 0.000 0.787 74 K N -0.301 120.098 120.400 -0.002 0.000 2.147 74 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 74 K C 2.131 178.729 176.600 -0.004 0.000 1.049 74 K CA 1.133 57.419 56.287 -0.002 0.000 0.936 74 K CB -0.401 32.103 32.500 0.006 0.000 0.722 74 K HN 0.214 nan 8.250 nan 0.000 0.446 75 I N 0.107 120.677 120.570 -0.001 0.000 2.400 75 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 75 I C 2.377 178.495 176.117 0.001 0.000 1.109 75 I CA 0.632 61.932 61.300 0.001 0.000 1.425 75 I CB -0.290 37.713 38.000 0.004 0.000 1.094 75 I HN 0.027 nan 8.210 nan 0.000 0.425 76 A N 1.322 124.143 122.820 0.001 0.000 1.978 76 A HA -0.148 4.171 4.320 -0.000 0.000 0.220 76 A C 2.319 179.904 177.584 0.003 0.000 1.170 76 A CA 1.486 53.525 52.037 0.004 0.000 0.636 76 A CB -0.841 18.160 19.000 0.003 0.000 0.810 76 A HN 0.401 nan 8.150 nan 0.000 0.448 77 I N -0.225 120.339 120.570 -0.009 0.000 2.252 77 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 77 I C 1.693 177.797 176.117 -0.021 0.000 1.102 77 I CA 1.656 62.944 61.300 -0.019 0.000 1.385 77 I CB -0.440 37.538 38.000 -0.037 0.000 1.064 77 I HN 0.231 nan 8.210 nan 0.000 0.414 78 D N 0.176 120.560 120.400 -0.027 0.000 2.219 78 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 78 D C 2.245 178.560 176.300 0.025 0.000 0.970 78 D CA 0.738 54.722 54.000 -0.027 0.000 0.851 78 D CB -0.064 40.724 40.800 -0.019 0.000 0.943 78 D HN 0.097 nan 8.370 nan 0.000 0.488 79 V N 0.505 120.437 119.914 0.030 0.000 2.307 79 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 79 V C 2.347 178.488 176.094 0.079 0.000 1.045 79 V CA 1.238 63.568 62.300 0.050 0.000 1.024 79 V CB -0.435 31.409 31.823 0.036 0.000 0.651 79 V HN 0.245 nan 8.190 nan 0.000 0.449 80 L N 0.175 121.438 121.223 0.066 0.000 2.275 80 L HA -0.051 4.289 4.340 -0.000 0.000 0.215 80 L C 2.503 179.449 176.870 0.127 0.000 1.119 80 L CA 1.102 55.989 54.840 0.078 0.000 0.790 80 L CB -0.608 41.478 42.059 0.045 0.000 0.919 80 L HN 0.349 nan 8.230 nan 0.000 0.443 81 A N -0.433 122.487 122.820 0.167 0.000 2.216 81 A HA -0.029 4.290 4.320 -0.000 0.000 0.214 81 A C 1.898 179.826 177.584 0.572 0.000 1.160 81 A CA 1.586 53.843 52.037 0.367 0.000 0.725 81 A CB -0.339 18.763 19.000 0.171 0.000 0.784 81 A HN 0.355 nan 8.150 nan 0.000 0.472 82 V N -5.354 114.798 119.914 0.397 0.000 3.480 82 V HA 0.271 4.391 4.120 -0.000 0.000 0.263 82 V C 1.773 178.137 176.094 0.451 0.000 1.442 82 V CA 0.306 62.919 62.300 0.523 0.000 1.053 82 V CB -0.531 31.454 31.823 0.270 0.000 0.846 82 V HN 0.258 nan 8.190 nan 0.000 0.440 83 L N 0.289 121.664 121.223 0.254 0.000 2.162 83 L HA 0.063 4.402 4.340 -0.000 0.000 0.205 83 L C 2.555 179.499 176.870 0.124 0.000 1.086 83 L CA 1.085 56.028 54.840 0.171 0.000 0.778 83 L CB -0.207 41.918 42.059 0.111 0.000 0.928 83 L HN 0.238 nan 8.230 nan 0.000 0.446 84 V N 0.329 120.313 119.914 0.116 0.000 2.283 84 V HA -0.107 4.013 4.120 -0.000 0.000 0.243 84 V C -0.258 175.852 176.094 0.027 0.000 1.039 84 V CA 1.646 63.991 62.300 0.074 0.000 1.016 84 V CB -1.665 30.207 31.823 0.082 0.000 0.650 84 V HN 0.302 nan 8.190 nan 0.000 0.449 85 P HA -0.140 nan 4.420 nan 0.000 0.218 85 P C 1.861 179.055 177.300 -0.177 0.000 1.148 85 P CA 1.136 64.193 63.100 -0.071 0.000 0.822 85 P CB -0.032 31.634 31.700 -0.055 0.000 0.784 86 L N -0.694 120.439 121.223 -0.149 0.000 2.156 86 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 86 L C 2.164 178.959 176.870 -0.125 0.000 1.095 86 L CA 1.493 56.211 54.840 -0.204 0.000 0.770 86 L CB -1.344 40.741 42.059 0.044 0.000 0.914 86 L HN -0.138 nan 8.230 nan 0.000 0.439 87 A N -0.495 122.268 122.820 -0.096 0.000 1.930 87 A HA -0.040 4.279 4.320 -0.000 0.000 0.217 87 A C 2.423 179.862 177.584 -0.241 0.000 1.175 87 A CA 1.520 53.475 52.037 -0.136 0.000 0.627 87 A CB -0.942 17.988 19.000 -0.117 0.000 0.815 87 A HN 0.526 nan 8.150 nan 0.000 0.443 88 A N -1.442 121.201 122.820 -0.296 0.000 1.897 88 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 88 A C 1.952 179.332 177.584 -0.341 0.000 1.181 88 A CA 1.346 53.172 52.037 -0.350 0.000 0.620 88 A CB -0.708 18.189 19.000 -0.170 0.000 0.821 88 A HN 0.484 nan 8.150 nan 0.000 0.443 89 F N -0.005 119.625 119.950 -0.533 0.000 2.250 89 F HA -0.099 4.428 4.527 -0.000 0.000 0.301 89 F C 1.792 177.293 175.800 -0.499 0.000 1.077 89 F CA 1.394 58.948 58.000 -0.743 0.000 1.348 89 F CB 0.005 38.581 39.000 -0.708 0.000 1.040 89 F HN 0.121 nan 8.300 nan 0.000 0.509 90 L N -1.705 119.431 121.223 -0.145 0.000 2.379 90 L HA -0.021 4.319 4.340 -0.000 0.000 0.190 90 L C 2.083 178.868 176.870 -0.141 0.000 1.111 90 L CA 0.476 55.248 54.840 -0.114 0.000 0.820 90 L CB -0.603 41.407 42.059 -0.082 0.000 1.046 90 L HN -0.075 nan 8.230 nan 0.000 0.485 91 L N -0.931 120.199 121.223 -0.155 0.000 2.240 91 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 91 L C 0.662 177.453 176.870 -0.133 0.000 1.106 91 L CA 0.474 55.234 54.840 -0.132 0.000 0.793 91 L CB -0.028 41.952 42.059 -0.131 0.000 0.927 91 L HN 0.229 nan 8.230 nan 0.000 0.446 92 D N -0.365 119.931 120.400 -0.174 0.000 2.232 92 D HA 0.165 4.805 4.640 -0.000 0.000 0.242 92 D C 0.590 176.824 176.300 -0.110 0.000 1.093 92 D CA 0.126 54.060 54.000 -0.110 0.000 0.845 92 D CB 2.211 42.969 40.800 -0.071 0.000 1.124 92 D HN 0.075 nan 8.370 nan 0.000 0.467 93 G N 1.870 110.637 108.800 -0.055 0.000 2.833 93 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.210 93 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.210 93 G C 0.647 175.544 174.900 -0.006 0.000 1.139 93 G CA 0.010 45.078 45.100 -0.054 0.000 0.771 93 G HN 0.494 nan 8.290 nan 0.000 0.535 94 S N 0.557 116.279 115.700 0.037 0.000 2.601 94 S HA 0.384 4.854 4.470 -0.000 0.000 0.271 94 S C -1.666 173.016 174.600 0.137 0.000 1.305 94 S CA -1.047 57.191 58.200 0.063 0.000 1.022 94 S CB 1.882 65.114 63.200 0.053 0.000 0.940 94 S HN -0.100 nan 8.310 nan 0.000 0.525 95 P HA 0.031 nan 4.420 nan 0.000 0.234 95 P C -0.244 177.052 177.300 -0.005 0.000 1.162 95 P CA 0.946 64.105 63.100 0.098 0.000 0.759 95 P CB -0.171 31.546 31.700 0.027 0.000 0.813 96 D N -0.537 119.884 120.400 0.034 0.000 2.973 96 D HA 0.045 4.685 4.640 -0.000 0.000 0.263 96 D C 0.654 177.005 176.300 0.084 0.000 1.266 96 D CA -0.545 53.444 54.000 -0.017 0.000 0.975 96 D CB -0.327 40.477 40.800 0.007 0.000 1.032 96 D HN 0.227 nan 8.370 nan 0.000 0.510 97 W N 0.808 122.097 121.300 -0.019 0.000 2.866 97 W HA 0.062 4.722 4.660 -0.000 0.000 0.258 97 W C 1.363 177.905 176.519 0.040 0.000 1.183 97 W CA 0.317 57.660 57.345 -0.004 0.000 1.451 97 W CB -1.052 28.319 29.460 -0.148 0.000 0.959 97 W HN 0.202 nan 8.180 nan 0.000 0.622 98 S N 2.231 117.465 115.700 -0.775 0.000 2.420 98 S HA -0.242 4.228 4.470 -0.000 0.000 0.237 98 S C 1.847 176.305 174.600 -0.238 0.000 1.023 98 S CA 1.449 59.212 58.200 -0.727 0.000 0.991 98 S CB -1.200 61.484 63.200 -0.859 0.000 0.792 98 S HN 0.337 nan 8.310 nan 0.000 0.488 99 L N -0.828 120.314 121.223 -0.135 0.000 2.261 99 L HA -0.109 4.231 4.340 -0.000 0.000 0.216 99 L C 2.296 179.091 176.870 -0.125 0.000 1.114 99 L CA 1.394 56.164 54.840 -0.117 0.000 0.777 99 L CB -0.739 41.246 42.059 -0.125 0.000 0.910 99 L HN 0.311 nan 8.230 nan 0.000 0.440 100 Y N -1.464 118.777 120.300 -0.099 0.000 2.373 100 Y HA -0.158 4.392 4.550 -0.000 0.000 0.293 100 Y C 2.589 178.356 175.900 -0.221 0.000 1.129 100 Y CA 0.803 58.841 58.100 -0.103 0.000 1.226 100 Y CB -0.546 37.893 38.460 -0.034 0.000 1.000 100 Y HN 0.162 nan 8.280 nan 0.000 0.549 101 C N -0.089 119.113 119.300 -0.163 0.000 2.466 101 C HA -0.030 4.430 4.460 -0.000 0.000 0.283 101 C C 2.702 177.386 174.990 -0.510 0.000 1.472 101 C CA 0.703 59.364 59.018 -0.596 0.000 1.765 101 C CB -1.838 25.544 27.740 -0.598 0.000 1.724 101 C HN 0.557 nan 8.230 nan 0.000 0.560 102 A N 0.011 122.696 122.820 -0.225 0.000 2.216 102 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 102 A C 2.088 179.620 177.584 -0.087 0.000 1.160 102 A CA 1.156 53.132 52.037 -0.101 0.000 0.725 102 A CB -0.402 18.544 19.000 -0.089 0.000 0.784 102 A HN 0.403 nan 8.150 nan 0.000 0.472 103 V N -1.496 118.307 119.914 -0.186 0.000 2.720 103 V HA -0.222 3.898 4.120 -0.000 0.000 0.256 103 V C 1.859 177.958 176.094 0.008 0.000 1.082 103 V CA 1.086 63.318 62.300 -0.115 0.000 1.101 103 V CB -0.895 30.846 31.823 -0.137 0.000 0.693 103 V HN 0.843 nan 8.190 nan 0.000 0.479 104 W N -0.465 120.870 121.300 0.058 0.000 2.848 104 W HA 0.069 4.729 4.660 0.000 0.000 0.241 104 W C 1.869 178.402 176.519 0.023 0.000 1.289 104 W CA 0.097 57.468 57.345 0.043 0.000 1.396 104 W CB -1.116 28.447 29.460 0.173 0.000 1.138 104 W HN 0.342 nan 8.180 nan 0.000 0.677 105 L N -0.271 121.061 121.223 0.182 0.000 2.275 105 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 105 L C 2.103 179.001 176.870 0.047 0.000 1.119 105 L CA 0.815 55.716 54.840 0.102 0.000 0.790 105 L CB -0.489 41.603 42.059 0.054 0.000 0.919 105 L HN -0.091 nan 8.230 nan 0.000 0.443 106 L N -1.159 120.086 121.223 0.036 0.000 2.418 106 L HA -0.074 4.266 4.340 -0.000 0.000 0.218 106 L C 2.435 179.285 176.870 -0.034 0.000 1.125 106 L CA 0.318 55.144 54.840 -0.023 0.000 0.835 106 L CB -0.415 41.631 42.059 -0.021 0.000 0.953 106 L HN 0.130 nan 8.230 nan 0.000 0.454 107 K N 0.648 121.049 120.400 0.002 0.000 2.057 107 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 107 K C -0.383 176.219 176.600 0.002 0.000 1.050 107 K CA 1.237 57.503 56.287 -0.034 0.000 0.935 107 K CB -1.279 31.175 32.500 -0.076 0.000 0.715 107 K HN 0.264 nan 8.250 nan 0.000 0.439 108 P HA -0.014 nan 4.420 nan 0.000 0.234 108 P C 1.080 178.396 177.300 0.028 0.000 1.167 108 P CA 0.786 63.917 63.100 0.052 0.000 0.763 108 P CB -0.023 31.722 31.700 0.075 0.000 0.835 109 L N -1.548 119.625 121.223 -0.083 0.000 2.307 109 L HA 0.075 4.415 4.340 -0.000 0.000 0.211 109 L C 1.592 178.406 176.870 -0.092 0.000 1.099 109 L CA 0.012 54.701 54.840 -0.252 0.000 0.816 109 L CB -0.352 41.445 42.059 -0.437 0.000 0.952 109 L HN -0.123 nan 8.230 nan 0.000 0.455 110 R N 1.906 122.384 120.500 -0.037 0.000 2.404 110 R HA -0.050 4.290 4.340 -0.000 0.000 0.315 110 R C -0.625 175.705 176.300 0.050 0.000 1.032 110 R CA 0.118 56.219 56.100 0.001 0.000 0.992 110 R CB -0.012 30.281 30.300 -0.012 0.000 0.959 110 R HN 0.125 nan 8.270 nan 0.000 0.428 111 D N 2.410 122.854 120.400 0.074 0.000 3.082 111 D HA -0.148 4.492 4.640 -0.000 0.000 0.234 111 D C -0.134 176.250 176.300 0.140 0.000 1.159 111 D CA 1.253 55.312 54.000 0.098 0.000 0.875 111 D CB -0.636 40.204 40.800 0.067 0.000 0.946 111 D HN 0.579 nan 8.370 nan 0.000 0.411 112 S N -0.271 115.566 115.700 0.228 0.000 2.603 112 S HA 0.046 4.516 4.470 -0.000 0.000 0.232 112 S C 0.840 175.601 174.600 0.268 0.000 1.016 112 S CA 0.984 59.358 58.200 0.290 0.000 0.976 112 S CB 0.391 63.900 63.200 0.514 0.000 0.921 112 S HN 0.522 nan 8.310 nan 0.000 0.516 113 T N 0.776 115.464 114.554 0.223 0.000 3.669 113 T HA -0.245 4.104 4.350 -0.000 0.000 0.371 113 T C 0.002 174.819 174.700 0.194 0.000 0.763 113 T CA 1.551 63.751 62.100 0.167 0.000 1.877 113 T CB -1.826 67.107 68.868 0.110 0.000 1.799 113 T HN 0.705 nan 8.240 nan 0.000 0.720 114 F N -1.192 118.765 119.950 0.012 0.000 2.754 114 F HA 0.380 4.907 4.527 -0.000 0.000 0.316 114 F C 0.977 176.628 175.800 -0.248 0.000 0.959 114 F CA -0.407 57.490 58.000 -0.172 0.000 1.148 114 F CB 0.166 38.944 39.000 -0.370 0.000 0.951 114 F HN 0.275 nan 8.300 nan 0.000 0.625 115 F N 1.571 121.481 119.950 -0.067 0.000 2.473 115 F HA 0.243 4.770 4.527 -0.000 0.000 0.294 115 F C -0.743 174.974 175.800 -0.138 0.000 1.103 115 F CA 0.336 58.239 58.000 -0.161 0.000 1.442 115 F CB -1.904 37.108 39.000 0.021 0.000 1.097 115 F HN -0.018 nan 8.300 nan 0.000 0.547 116 P HA -0.069 nan 4.420 nan 0.000 0.220 116 P C 1.712 178.969 177.300 -0.073 0.000 1.152 116 P CA 1.028 64.133 63.100 0.007 0.000 0.812 116 P CB 0.060 31.778 31.700 0.030 0.000 0.792 117 V N -0.503 119.336 119.914 -0.125 0.000 2.488 117 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 117 V C 2.333 178.246 176.094 -0.302 0.000 1.046 117 V CA 0.952 63.147 62.300 -0.174 0.000 1.053 117 V CB -1.130 30.622 31.823 -0.118 0.000 0.679 117 V HN 0.025 nan 8.190 nan 0.000 0.458 118 L N 1.534 122.502 121.223 -0.425 0.000 2.083 118 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 118 L C 2.334 179.030 176.870 -0.290 0.000 1.083 118 L CA 2.215 56.766 54.840 -0.481 0.000 0.752 118 L CB -0.985 40.665 42.059 -0.681 0.000 0.899 118 L HN 0.289 nan 8.230 nan 0.000 0.433 119 G N -0.775 107.914 108.800 -0.186 0.000 2.440 119 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 119 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 119 G C 1.718 176.539 174.900 -0.132 0.000 1.154 119 G CA 0.759 45.791 45.100 -0.114 0.000 0.767 119 G HN 0.379 nan 8.290 nan 0.000 0.552 120 R N -0.238 120.170 120.500 -0.154 0.000 2.115 120 R HA 0.018 4.358 4.340 -0.000 0.000 0.230 120 R C 2.632 178.817 176.300 -0.191 0.000 1.111 120 R CA 0.951 56.962 56.100 -0.147 0.000 0.976 120 R CB -0.463 29.757 30.300 -0.133 0.000 0.870 120 R HN 0.324 nan 8.270 nan 0.000 0.445 121 V N 1.183 120.925 119.914 -0.286 0.000 2.358 121 V HA -0.174 3.945 4.120 -0.000 0.000 0.246 121 V C 1.618 177.562 176.094 -0.250 0.000 1.047 121 V CA 1.343 63.428 62.300 -0.358 0.000 1.035 121 V CB -0.242 31.163 31.823 -0.696 0.000 0.658 121 V HN 0.175 nan 8.190 nan 0.000 0.452 122 L N -0.095 121.002 121.223 -0.210 0.000 2.718 122 L HA 0.279 4.619 4.340 -0.000 0.000 0.242 122 L C 1.334 178.132 176.870 -0.121 0.000 1.203 122 L CA 1.092 55.842 54.840 -0.150 0.000 1.011 122 L CB -0.418 41.575 42.059 -0.109 0.000 1.250 122 L HN 0.273 nan 8.230 nan 0.000 0.437 123 A N -1.582 121.164 122.820 -0.123 0.000 1.853 123 A HA 0.157 4.477 4.320 -0.000 0.000 0.204 123 A C 1.750 179.279 177.584 -0.092 0.000 1.724 123 A CA -0.131 51.849 52.037 -0.095 0.000 1.105 123 A CB 0.042 18.992 19.000 -0.083 0.000 1.101 123 A HN 0.243 nan 8.150 nan 0.000 0.495 124 N N 0.368 119.006 118.700 -0.102 0.000 2.550 124 N HA -0.022 4.718 4.740 -0.000 0.000 0.186 124 N C 0.351 175.807 175.510 -0.089 0.000 1.110 124 N CA 0.848 53.846 53.050 -0.087 0.000 0.912 124 N CB 0.290 38.726 38.487 -0.086 0.000 0.968 124 N HN 0.444 nan 8.380 nan 0.000 0.448 125 E N -1.121 119.012 120.200 -0.112 0.000 2.676 125 E HA 0.251 4.601 4.350 -0.000 0.000 0.225 125 E C 1.146 177.660 176.600 -0.143 0.000 0.944 125 E CA -0.088 56.239 56.400 -0.121 0.000 1.156 125 E CB 0.440 30.062 29.700 -0.131 0.000 1.117 125 E HN 0.114 nan 8.360 nan 0.000 0.523 126 A N 1.613 124.356 122.820 -0.129 0.000 1.908 126 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 126 A C 2.188 179.701 177.584 -0.119 0.000 1.181 126 A CA 1.568 53.527 52.037 -0.130 0.000 0.627 126 A CB -0.435 18.506 19.000 -0.098 0.000 0.818 126 A HN 0.100 nan 8.150 nan 0.000 0.445 127 R N -0.224 120.219 120.500 -0.094 0.000 2.113 127 R HA -0.219 4.121 4.340 -0.000 0.000 0.244 127 R C 1.775 178.019 176.300 -0.093 0.000 1.142 127 R CA 2.085 58.138 56.100 -0.078 0.000 0.953 127 R CB -0.413 29.849 30.300 -0.062 0.000 0.860 127 R HN 0.570 nan 8.270 nan 0.000 0.438 128 N N 0.605 119.236 118.700 -0.114 0.000 2.106 128 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 128 N C 1.972 177.362 175.510 -0.199 0.000 1.029 128 N CA 1.071 54.041 53.050 -0.133 0.000 0.848 128 N CB -0.333 38.075 38.487 -0.131 0.000 1.007 128 N HN 0.236 nan 8.380 nan 0.000 0.423 129 L N 0.904 121.959 121.223 -0.280 0.000 1.989 129 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 129 L C 1.947 178.638 176.870 -0.297 0.000 1.071 129 L CA 1.057 55.622 54.840 -0.459 0.000 0.749 129 L CB -0.452 41.282 42.059 -0.541 0.000 0.890 129 L HN 0.099 nan 8.230 nan 0.000 0.431 130 I N -0.282 120.187 120.570 -0.169 0.000 3.083 130 I HA -0.140 4.030 4.170 -0.000 0.000 0.273 130 I C 2.386 178.479 176.117 -0.039 0.000 1.297 130 I CA 0.848 62.104 61.300 -0.073 0.000 1.452 130 I CB -0.742 37.228 38.000 -0.051 0.000 1.078 130 I HN 0.245 nan 8.210 nan 0.000 0.484 131 G N 0.828 109.590 108.800 -0.064 0.000 2.408 131 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.215 131 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.215 131 G C 1.619 176.525 174.900 0.011 0.000 1.156 131 G CA 0.642 45.725 45.100 -0.028 0.000 0.793 131 G HN 0.287 nan 8.290 nan 0.000 0.535 132 V N 1.113 121.020 119.914 -0.011 0.000 2.667 132 V HA -0.112 4.008 4.120 -0.000 0.000 0.252 132 V C 2.993 179.232 176.094 0.242 0.000 1.065 132 V CA 2.054 64.417 62.300 0.105 0.000 1.083 132 V CB -0.976 30.880 31.823 0.055 0.000 0.692 132 V HN 0.312 nan 8.190 nan 0.000 0.468 133 T N 1.194 115.864 114.554 0.194 0.000 2.674 133 T HA -0.181 4.168 4.350 -0.000 0.000 0.265 133 T C 1.958 176.784 174.700 0.210 0.000 1.039 133 T CA 2.264 64.501 62.100 0.228 0.000 1.150 133 T CB -0.532 68.434 68.868 0.162 0.000 0.864 133 T HN 0.734 nan 8.240 nan 0.000 0.427 134 T N 0.649 115.284 114.554 0.134 0.000 3.085 134 T HA 0.165 4.515 4.350 -0.000 0.000 0.263 134 T C 1.828 176.596 174.700 0.112 0.000 1.127 134 T CA 0.177 62.341 62.100 0.108 0.000 1.103 134 T CB -0.308 68.594 68.868 0.057 0.000 0.921 134 T HN 0.145 nan 8.240 nan 0.000 0.510 135 L N 0.106 121.411 121.223 0.137 0.000 2.044 135 L HA 0.252 4.592 4.340 -0.000 0.000 0.205 135 L C 2.100 179.066 176.870 0.161 0.000 1.075 135 L CA 1.349 56.266 54.840 0.129 0.000 0.747 135 L CB -0.830 41.305 42.059 0.127 0.000 0.903 135 L HN 0.201 nan 8.230 nan 0.000 0.435 136 F N 0.671 120.670 119.950 0.080 0.000 2.069 136 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 136 F C 2.261 178.099 175.800 0.064 0.000 1.113 136 F CA 2.017 60.056 58.000 0.065 0.000 1.214 136 F CB -0.924 38.114 39.000 0.063 0.000 0.978 136 F HN 0.170 nan 8.300 nan 0.000 0.474 137 G N -0.553 108.411 108.800 0.272 0.000 2.485 137 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.221 137 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.221 137 G C 1.694 176.651 174.900 0.096 0.000 1.115 137 G CA 1.184 46.387 45.100 0.171 0.000 0.751 137 G HN 0.374 nan 8.290 nan 0.000 0.567 138 V N 0.196 120.153 119.914 0.072 0.000 2.273 138 V HA -0.121 3.999 4.120 -0.000 0.000 0.242 138 V C 2.992 179.122 176.094 0.061 0.000 1.035 138 V CA 1.443 63.786 62.300 0.071 0.000 1.013 138 V CB -0.241 31.615 31.823 0.055 0.000 0.652 138 V HN 0.242 nan 8.190 nan 0.000 0.452 139 V N 0.126 120.028 119.914 -0.020 0.000 2.332 139 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 139 V C 2.350 178.375 176.094 -0.114 0.000 1.055 139 V CA 2.220 64.478 62.300 -0.070 0.000 1.038 139 V CB -0.680 31.069 31.823 -0.125 0.000 0.651 139 V HN 0.541 nan 8.190 nan 0.000 0.450 140 L N -0.854 120.238 121.223 -0.219 0.000 2.013 140 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 140 L C 2.296 179.174 176.870 0.013 0.000 1.073 140 L CA 2.294 57.017 54.840 -0.194 0.000 0.753 140 L CB -0.349 41.577 42.059 -0.223 0.000 0.890 140 L HN 0.345 nan 8.230 nan 0.000 0.432 141 F N -0.111 119.814 119.950 -0.040 0.000 2.293 141 F HA -0.005 4.521 4.527 -0.000 0.000 0.297 141 F C 2.280 178.094 175.800 0.023 0.000 1.089 141 F CA 0.950 58.956 58.000 0.010 0.000 1.377 141 F CB -0.226 38.783 39.000 0.015 0.000 1.051 141 F HN 0.140 nan 8.300 nan 0.000 0.511 142 A N -0.392 122.514 122.820 0.142 0.000 1.902 142 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 142 A C 2.284 179.878 177.584 0.017 0.000 1.181 142 A CA 1.961 54.044 52.037 0.078 0.000 0.623 142 A CB -1.258 17.788 19.000 0.075 0.000 0.818 142 A HN 0.226 nan 8.150 nan 0.000 0.443 143 V N -0.262 119.662 119.914 0.016 0.000 2.283 143 V HA -0.193 3.927 4.120 -0.000 0.000 0.243 143 V C 3.087 179.261 176.094 0.134 0.000 1.039 143 V CA 1.829 64.172 62.300 0.072 0.000 1.016 143 V CB -1.204 30.638 31.823 0.032 0.000 0.650 143 V HN 0.611 nan 8.190 nan 0.000 0.449 144 A N -0.278 122.587 122.820 0.076 0.000 1.927 144 A HA -0.282 4.037 4.320 -0.000 0.000 0.220 144 A C 2.192 179.780 177.584 0.006 0.000 1.185 144 A CA 2.426 54.520 52.037 0.095 0.000 0.639 144 A CB -0.705 18.274 19.000 -0.035 0.000 0.820 144 A HN 0.469 nan 8.150 nan 0.000 0.451 145 L N -0.435 120.684 121.223 -0.173 0.000 1.990 145 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 145 L C 2.809 179.707 176.870 0.046 0.000 1.072 145 L CA 2.416 57.169 54.840 -0.145 0.000 0.755 145 L CB -0.607 41.345 42.059 -0.179 0.000 0.889 145 L HN 0.367 nan 8.230 nan 0.000 0.432 146 A N -0.813 122.039 122.820 0.054 0.000 1.902 146 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 146 A C 2.433 180.047 177.584 0.050 0.000 1.181 146 A CA 1.766 53.840 52.037 0.061 0.000 0.623 146 A CB -1.190 17.843 19.000 0.054 0.000 0.818 146 A HN 0.589 nan 8.150 nan 0.000 0.443 147 A N -1.158 121.718 122.820 0.093 0.000 1.883 147 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 147 A C 2.155 179.751 177.584 0.021 0.000 1.186 147 A CA 1.804 53.831 52.037 -0.017 0.000 0.624 147 A CB -0.959 18.154 19.000 0.187 0.000 0.822 147 A HN 0.804 nan 8.150 nan 0.000 0.444 148 Y N 0.643 120.985 120.300 0.070 0.000 2.097 148 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 148 Y C 2.328 178.224 175.900 -0.006 0.000 1.152 148 Y CA 2.185 60.327 58.100 0.070 0.000 1.136 148 Y CB -0.464 38.025 38.460 0.047 0.000 0.975 148 Y HN 0.055 nan 8.280 nan 0.000 0.498 149 V N 0.661 120.644 119.914 0.116 0.000 2.392 149 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 149 V C 2.302 178.329 176.094 -0.112 0.000 1.059 149 V CA 2.267 64.569 62.300 0.004 0.000 1.051 149 V CB -0.615 31.255 31.823 0.077 0.000 0.658 149 V HN 0.494 nan 8.190 nan 0.000 0.455 150 I N -0.865 119.625 120.570 -0.133 0.000 2.584 150 I HA -0.066 4.104 4.170 -0.000 0.000 0.255 150 I C 1.536 177.508 176.117 -0.242 0.000 1.145 150 I CA 1.289 62.484 61.300 -0.176 0.000 1.462 150 I CB 0.060 37.945 38.000 -0.191 0.000 1.102 150 I HN 0.288 nan 8.210 nan 0.000 0.433 151 E N 0.114 120.121 120.200 -0.321 0.000 3.105 151 E HA 0.090 4.440 4.350 -0.000 0.000 0.198 151 E C 1.142 177.608 176.600 -0.223 0.000 0.976 151 E CA -0.164 56.039 56.400 -0.329 0.000 1.219 151 E CB 0.525 29.879 29.700 -0.577 0.000 1.081 151 E HN 0.384 nan 8.360 nan 0.000 0.464 152 R N -0.071 120.256 120.500 -0.289 0.000 2.148 152 R HA 0.002 4.342 4.340 -0.000 0.000 0.223 152 R C 1.010 177.201 176.300 -0.181 0.000 1.088 152 R CA 1.033 56.938 56.100 -0.325 0.000 0.985 152 R CB 0.093 29.949 30.300 -0.740 0.000 0.880 152 R HN -0.037 nan 8.270 nan 0.000 0.451 153 D N 0.999 121.305 120.400 -0.157 0.000 2.201 153 D HA 0.066 4.706 4.640 -0.000 0.000 0.209 153 D C 2.082 178.339 176.300 -0.071 0.000 0.961 153 D CA 0.882 54.823 54.000 -0.099 0.000 0.861 153 D CB 0.095 40.840 40.800 -0.090 0.000 0.997 153 D HN 0.222 nan 8.370 nan 0.000 0.486 154 I N 0.523 121.043 120.570 -0.084 0.000 2.163 154 I HA -0.167 4.003 4.170 -0.000 0.000 0.240 154 I C 0.818 176.914 176.117 -0.034 0.000 1.081 154 I CA 1.029 62.291 61.300 -0.064 0.000 1.353 154 I CB -0.008 37.940 38.000 -0.087 0.000 1.054 154 I HN -0.217 nan 8.210 nan 0.000 0.407 155 Q N 1.722 121.511 119.800 -0.019 0.000 2.560 155 Q HA 0.204 4.544 4.340 -0.000 0.000 0.238 155 Q C -1.887 174.154 176.000 0.068 0.000 1.079 155 Q CA -1.618 54.214 55.803 0.048 0.000 0.866 155 Q CB 1.296 30.109 28.738 0.126 0.000 1.153 155 Q HN 0.185 nan 8.270 nan 0.000 0.530 156 P HA -0.037 nan 4.420 nan 0.000 0.245 156 P C -0.024 177.300 177.300 0.038 0.000 1.212 156 P CA 0.713 63.827 63.100 0.023 0.000 0.774 156 P CB 0.537 32.240 31.700 0.006 0.000 0.999 157 E N -0.823 119.404 120.200 0.044 0.000 2.500 157 E HA 0.121 4.470 4.350 -0.000 0.000 0.217 157 E C 1.603 178.210 176.600 0.012 0.000 0.848 157 E CA 0.087 56.503 56.400 0.026 0.000 1.217 157 E CB 0.394 30.103 29.700 0.015 0.000 1.217 157 E HN 0.135 nan 8.360 nan 0.000 0.573 158 K N -0.241 120.176 120.400 0.028 0.000 2.276 158 K HA 0.166 4.486 4.320 -0.000 0.000 0.198 158 K C 0.117 176.533 176.600 -0.307 0.000 1.052 158 K CA 0.586 56.825 56.287 -0.080 0.000 0.984 158 K CB 0.514 33.016 32.500 0.004 0.000 0.836 158 K HN -0.027 nan 8.250 nan 0.000 0.490 159 F N -0.194 119.760 119.950 0.006 0.000 2.749 159 F HA 0.272 4.799 4.527 -0.000 0.000 0.380 159 F C 1.100 176.906 175.800 0.011 0.000 1.365 159 F CA -0.692 57.311 58.000 0.005 0.000 1.186 159 F CB 1.290 40.234 39.000 -0.095 0.000 1.080 159 F HN -0.038 nan 8.300 nan 0.000 0.513 160 G N -0.178 108.713 108.800 0.152 0.000 3.042 160 G HA2 0.291 4.251 3.960 -0.000 0.000 0.212 160 G HA3 0.291 4.251 3.960 -0.000 0.000 0.212 160 G C 0.188 175.249 174.900 0.269 0.000 1.166 160 G CA 0.520 45.700 45.100 0.135 0.000 0.767 160 G HN 0.324 nan 8.290 nan 0.000 0.546 161 S N -1.311 114.592 115.700 0.338 0.000 2.567 161 S HA 0.419 4.889 4.470 -0.000 0.000 0.270 161 S C 0.641 175.356 174.600 0.192 0.000 1.152 161 S CA -0.775 57.595 58.200 0.283 0.000 0.835 161 S CB 0.976 64.250 63.200 0.123 0.000 1.115 161 S HN -0.197 nan 8.310 nan 0.000 0.459 162 I N 1.033 121.560 120.570 -0.072 0.000 2.208 162 I HA -0.044 4.126 4.170 -0.000 0.000 0.245 162 I C -0.747 175.384 176.117 0.024 0.000 1.097 162 I CA 1.046 62.282 61.300 -0.107 0.000 1.363 162 I CB -2.649 35.207 38.000 -0.241 0.000 1.051 162 I HN 0.521 nan 8.210 nan 0.000 0.413 163 P HA -0.186 nan 4.420 nan 0.000 0.216 163 P C 1.757 179.128 177.300 0.119 0.000 1.153 163 P CA 1.541 64.694 63.100 0.089 0.000 0.858 163 P CB -0.079 31.656 31.700 0.059 0.000 0.789 164 Q N -1.154 118.700 119.800 0.089 0.000 2.167 164 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 164 Q C 2.160 178.185 176.000 0.042 0.000 0.970 164 Q CA 1.449 57.290 55.803 0.063 0.000 0.855 164 Q CB -0.531 28.207 28.738 0.000 0.000 0.911 164 Q HN 0.179 nan 8.270 nan 0.000 0.438 165 A N 0.209 123.088 122.820 0.098 0.000 1.930 165 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 165 A C 1.956 179.709 177.584 0.280 0.000 1.176 165 A CA 0.810 52.965 52.037 0.197 0.000 0.632 165 A CB -0.306 18.891 19.000 0.328 0.000 0.819 165 A HN 0.277 nan 8.150 nan 0.000 0.445 166 M N -1.437 118.284 119.600 0.201 0.000 2.159 166 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 166 M C 2.119 178.562 176.300 0.239 0.000 1.063 166 M CA 1.466 56.881 55.300 0.191 0.000 1.110 166 M CB -0.252 32.456 32.600 0.180 0.000 1.374 166 M HN 0.815 nan 8.290 nan 0.000 0.411 167 W N -0.168 121.184 121.300 0.088 0.000 2.338 167 W HA -0.291 4.370 4.660 0.000 0.000 0.304 167 W C 1.980 178.582 176.519 0.138 0.000 1.212 167 W CA 1.267 58.666 57.345 0.090 0.000 1.264 167 W CB -0.584 28.905 29.460 0.048 0.000 1.142 167 W HN 0.419 nan 8.180 nan 0.000 0.512 168 W N 1.683 122.894 121.300 -0.147 0.000 2.418 168 W HA -0.039 4.621 4.660 -0.000 0.000 0.292 168 W C 2.417 178.861 176.519 -0.124 0.000 1.213 168 W CA 3.044 60.270 57.345 -0.198 0.000 1.283 168 W CB -0.738 28.683 29.460 -0.066 0.000 1.119 168 W HN -0.083 nan 8.180 nan 0.000 0.542 169 A N 0.026 122.776 122.820 -0.116 0.000 1.902 169 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 169 A C 1.992 179.380 177.584 -0.327 0.000 1.181 169 A CA 2.458 54.310 52.037 -0.308 0.000 0.623 169 A CB -1.151 17.816 19.000 -0.056 0.000 0.818 169 A HN 0.184 nan 8.150 nan 0.000 0.443 170 V N -0.537 119.267 119.914 -0.184 0.000 2.307 170 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 170 V C 2.490 178.445 176.094 -0.233 0.000 1.045 170 V CA 1.815 64.057 62.300 -0.095 0.000 1.024 170 V CB -1.002 30.820 31.823 -0.001 0.000 0.651 170 V HN 0.326 nan 8.190 nan 0.000 0.449 171 V N 0.552 120.211 119.914 -0.424 0.000 2.469 171 V HA -0.260 3.860 4.120 -0.000 0.000 0.251 171 V C 2.466 178.295 176.094 -0.440 0.000 1.064 171 V CA 2.666 64.668 62.300 -0.497 0.000 1.066 171 V CB -0.900 30.569 31.823 -0.589 0.000 0.667 171 V HN 0.685 nan 8.190 nan 0.000 0.461 172 T N -0.689 113.525 114.554 -0.566 0.000 2.983 172 T HA 0.034 4.384 4.350 -0.000 0.000 0.250 172 T C 1.719 176.210 174.700 -0.348 0.000 1.037 172 T CA 0.637 62.410 62.100 -0.546 0.000 1.142 172 T CB -0.124 68.145 68.868 -0.998 0.000 0.876 172 T HN 0.251 nan 8.240 nan 0.000 0.455 173 L N 2.365 123.401 121.223 -0.312 0.000 2.313 173 L HA 0.137 4.477 4.340 -0.000 0.000 0.214 173 L C 2.129 179.078 176.870 0.131 0.000 1.119 173 L CA 1.103 55.859 54.840 -0.140 0.000 0.809 173 L CB -0.486 41.403 42.059 -0.283 0.000 0.933 173 L HN 0.277 nan 8.230 nan 0.000 0.449 174 S N -2.397 113.381 115.700 0.130 0.000 2.631 174 S HA 0.007 4.477 4.470 -0.000 0.000 0.217 174 S C 1.184 175.834 174.600 0.084 0.000 0.958 174 S CA 0.462 58.827 58.200 0.275 0.000 0.920 174 S CB -1.034 62.234 63.200 0.113 0.000 0.776 174 S HN 0.611 nan 8.310 nan 0.000 0.517 175 T N -2.293 112.197 114.554 -0.107 0.000 6.478 175 T HA -0.330 4.020 4.350 -0.000 0.000 0.314 175 T C 1.045 175.595 174.700 -0.250 0.000 1.477 175 T CA 1.882 63.833 62.100 -0.248 0.000 2.503 175 T CB -2.861 65.750 68.868 -0.427 0.000 2.322 175 T HN 0.468 nan 8.240 nan 0.000 1.095 176 T N 1.490 115.895 114.554 -0.249 0.000 2.595 176 T HA 0.264 4.614 4.350 -0.000 0.000 0.264 176 T C 1.889 176.390 174.700 -0.333 0.000 1.058 176 T CA 1.922 63.824 62.100 -0.331 0.000 1.166 176 T CB -1.266 67.311 68.868 -0.485 0.000 0.863 176 T HN 2.181 nan 8.240 nan 0.000 0.415 177 G N 0.491 109.090 108.800 -0.335 0.000 2.368 177 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.290 177 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.290 177 G C 0.350 175.190 174.900 -0.100 0.000 1.098 177 G CA 0.211 45.197 45.100 -0.190 0.000 1.073 177 G HN 0.384 nan 8.290 nan 0.000 0.511 178 Y N -0.080 120.178 120.300 -0.069 0.000 2.014 178 Y HA 0.125 4.675 4.550 -0.000 0.000 0.270 178 Y C 2.589 178.506 175.900 0.028 0.000 1.145 178 Y CA 2.521 60.614 58.100 -0.012 0.000 1.106 178 Y CB -0.364 38.099 38.460 0.005 0.000 0.968 178 Y HN 1.645 nan 8.280 nan 0.000 0.484 179 G N -0.652 108.290 108.800 0.237 0.000 2.337 179 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.134 179 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.134 179 G C 0.142 175.144 174.900 0.169 0.000 1.052 179 G CA 0.325 45.528 45.100 0.172 0.000 0.737 179 G HN 0.455 nan 8.290 nan 0.000 0.485 180 D N -0.887 119.637 120.400 0.207 0.000 3.084 180 D HA 0.069 4.709 4.640 -0.000 0.000 0.294 180 D C 1.249 177.661 176.300 0.187 0.000 1.165 180 D CA 1.278 55.390 54.000 0.185 0.000 1.008 180 D CB -0.587 40.341 40.800 0.213 0.000 1.266 180 D HN 0.651 nan 8.370 nan 0.000 0.449 181 T N 0.480 115.174 114.554 0.233 0.000 2.875 181 T HA 0.629 4.979 4.350 -0.000 0.000 0.307 181 T C 0.244 175.100 174.700 0.259 0.000 1.013 181 T CA -0.615 61.584 62.100 0.165 0.000 0.970 181 T CB -0.129 68.777 68.868 0.064 0.000 0.986 181 T HN 0.107 nan 8.240 nan 0.000 0.536 182 I N 4.198 124.913 120.570 0.241 0.000 2.436 182 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 182 I C -2.503 173.662 176.117 0.080 0.000 1.010 182 I CA -3.093 58.321 61.300 0.190 0.000 1.098 182 I CB 2.282 40.373 38.000 0.152 0.000 1.266 182 I HN 0.273 nan 8.210 nan 0.000 0.434 183 P HA 0.016 nan 4.420 nan 0.000 0.263 183 P C -0.121 177.050 177.300 -0.215 0.000 1.195 183 P CA 0.116 62.944 63.100 -0.452 0.000 0.762 183 P CB 0.755 32.098 31.700 -0.595 0.000 0.799 184 Q N 1.991 121.669 119.800 -0.203 0.000 2.373 184 Q HA 0.038 4.378 4.340 -0.000 0.000 0.210 184 Q C 0.779 176.725 176.000 -0.091 0.000 0.913 184 Q CA 0.233 55.976 55.803 -0.101 0.000 0.911 184 Q CB 0.307 29.006 28.738 -0.065 0.000 1.040 184 Q HN 0.448 nan 8.270 nan 0.000 0.521 185 S N -0.686 114.932 115.700 -0.138 0.000 2.593 185 S HA 0.037 4.507 4.470 -0.000 0.000 0.269 185 S C 0.728 175.312 174.600 -0.027 0.000 1.334 185 S CA -0.549 57.608 58.200 -0.072 0.000 1.015 185 S CB 0.326 63.461 63.200 -0.108 0.000 0.912 185 S HN 0.372 nan 8.310 nan 0.000 0.541 186 F N 3.438 123.334 119.950 -0.089 0.000 2.046 186 F HA -0.055 4.472 4.527 -0.000 0.000 0.297 186 F C 2.292 178.051 175.800 -0.069 0.000 1.123 186 F CA 2.252 60.212 58.000 -0.065 0.000 1.199 186 F CB -1.001 37.969 39.000 -0.050 0.000 0.972 186 F HN 0.707 nan 8.300 nan 0.000 0.474 187 A N 0.355 123.210 122.820 0.059 0.000 1.865 187 A HA -0.118 4.201 4.320 -0.000 0.000 0.217 187 A C 2.494 179.987 177.584 -0.152 0.000 1.191 187 A CA 1.920 53.931 52.037 -0.043 0.000 0.623 187 A CB -1.894 17.120 19.000 0.024 0.000 0.826 187 A HN 0.553 nan 8.150 nan 0.000 0.444 188 G N -0.915 107.773 108.800 -0.188 0.000 2.442 188 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 188 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 188 G C 1.761 176.534 174.900 -0.210 0.000 1.141 188 G CA 0.948 45.888 45.100 -0.268 0.000 0.763 188 G HN 0.564 nan 8.290 nan 0.000 0.554 189 R N -0.435 119.938 120.500 -0.211 0.000 2.153 189 R HA 0.072 4.412 4.340 -0.000 0.000 0.218 189 R C 2.592 178.782 176.300 -0.184 0.000 1.072 189 R CA 0.663 56.665 56.100 -0.163 0.000 0.990 189 R CB -0.171 30.025 30.300 -0.172 0.000 0.889 189 R HN 0.336 nan 8.270 nan 0.000 0.452 190 V N 1.183 120.920 119.914 -0.294 0.000 2.379 190 V HA -0.202 3.917 4.120 -0.000 0.000 0.245 190 V C 2.147 178.177 176.094 -0.106 0.000 1.044 190 V CA 1.247 63.390 62.300 -0.262 0.000 1.036 190 V CB -0.353 31.254 31.823 -0.360 0.000 0.664 190 V HN 0.214 nan 8.190 nan 0.000 0.453 191 L N 1.011 122.196 121.223 -0.064 0.000 1.994 191 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 191 L C 2.536 179.471 176.870 0.109 0.000 1.071 191 L CA 2.330 57.187 54.840 0.027 0.000 0.745 191 L CB -0.829 41.259 42.059 0.048 0.000 0.892 191 L HN 0.227 nan 8.230 nan 0.000 0.431 192 A N -0.392 122.537 122.820 0.182 0.000 1.958 192 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 192 A C 2.342 179.986 177.584 0.100 0.000 1.178 192 A CA 1.822 54.037 52.037 0.296 0.000 0.642 192 A CB -1.738 17.479 19.000 0.361 0.000 0.816 192 A HN 0.585 nan 8.150 nan 0.000 0.453 193 G N -0.702 108.115 108.800 0.028 0.000 2.440 193 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.218 193 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.218 193 G C 1.724 176.617 174.900 -0.012 0.000 1.154 193 G CA 1.586 46.680 45.100 -0.011 0.000 0.767 193 G HN 0.872 nan 8.290 nan 0.000 0.552 194 A N -0.004 122.814 122.820 -0.004 0.000 1.898 194 A HA 0.192 4.512 4.320 -0.000 0.000 0.214 194 A C 2.521 180.093 177.584 -0.020 0.000 1.183 194 A CA 1.519 53.551 52.037 -0.008 0.000 0.622 194 A CB -0.481 18.519 19.000 -0.000 0.000 0.824 194 A HN 0.276 nan 8.150 nan 0.000 0.444 195 V N -0.048 119.854 119.914 -0.020 0.000 2.688 195 V HA -0.291 3.829 4.120 -0.000 0.000 0.256 195 V C 2.446 178.465 176.094 -0.124 0.000 1.084 195 V CA 2.095 64.338 62.300 -0.094 0.000 1.103 195 V CB -0.833 30.892 31.823 -0.163 0.000 0.688 195 V HN 0.560 nan 8.190 nan 0.000 0.480 196 M N -1.726 117.824 119.600 -0.082 0.000 2.334 196 M HA 0.002 4.482 4.480 -0.000 0.000 0.266 196 M C 2.149 178.413 176.300 -0.061 0.000 1.082 196 M CA 1.473 56.721 55.300 -0.087 0.000 1.141 196 M CB -0.117 32.442 32.600 -0.068 0.000 1.380 196 M HN 0.274 nan 8.290 nan 0.000 0.440 197 M N -0.396 119.180 119.600 -0.039 0.000 2.160 197 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 197 M C 2.372 178.672 176.300 -0.001 0.000 1.073 197 M CA 1.771 57.059 55.300 -0.021 0.000 1.142 197 M CB -0.330 32.261 32.600 -0.014 0.000 1.358 197 M HN 0.313 nan 8.290 nan 0.000 0.422 198 S N -0.051 115.647 115.700 -0.003 0.000 2.474 198 S HA -0.039 4.431 4.470 -0.000 0.000 0.235 198 S C 1.863 176.491 174.600 0.047 0.000 0.997 198 S CA 1.006 59.216 58.200 0.015 0.000 0.949 198 S CB -0.996 62.201 63.200 -0.005 0.000 0.766 198 S HN 0.538 nan 8.310 nan 0.000 0.517 199 G N 2.011 110.835 108.800 0.040 0.000 2.422 199 G HA2 0.007 3.967 3.960 -0.000 0.000 0.218 199 G HA3 0.007 3.967 3.960 -0.000 0.000 0.218 199 G C 1.339 176.384 174.900 0.242 0.000 1.140 199 G CA 0.801 45.984 45.100 0.139 0.000 0.775 199 G HN 0.605 nan 8.290 nan 0.000 0.545 200 I N 1.208 121.842 120.570 0.107 0.000 2.315 200 I HA -0.012 4.158 4.170 -0.000 0.000 0.248 200 I C 3.018 179.232 176.117 0.163 0.000 1.117 200 I CA 0.830 62.190 61.300 0.099 0.000 1.404 200 I CB -0.383 37.620 38.000 0.006 0.000 1.071 200 I HN 0.203 nan 8.210 nan 0.000 0.419 201 G N 1.448 110.323 108.800 0.125 0.000 2.418 201 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 201 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 201 G C 1.714 176.707 174.900 0.155 0.000 1.158 201 G CA 0.542 45.712 45.100 0.117 0.000 0.771 201 G HN 0.311 nan 8.290 nan 0.000 0.545 202 I N -0.443 120.238 120.570 0.186 0.000 2.361 202 I HA -0.086 4.084 4.170 -0.000 0.000 0.251 202 I C 2.181 178.370 176.117 0.120 0.000 1.133 202 I CA 0.698 62.114 61.300 0.194 0.000 1.413 202 I CB -0.177 37.972 38.000 0.250 0.000 1.073 202 I HN 0.067 nan 8.210 nan 0.000 0.424 203 F N 0.577 120.559 119.950 0.053 0.000 2.604 203 F HA -0.041 4.485 4.527 -0.000 0.000 0.298 203 F C 2.182 178.013 175.800 0.052 0.000 1.131 203 F CA 1.021 59.029 58.000 0.013 0.000 1.457 203 F CB -0.150 38.837 39.000 -0.021 0.000 1.095 203 F HN 0.011 nan 8.300 nan 0.000 0.574 204 G N -0.988 107.934 108.800 0.204 0.000 2.673 204 G HA2 0.000 3.960 3.960 -0.000 0.000 0.208 204 G HA3 0.000 3.960 3.960 -0.000 0.000 0.208 204 G C 1.615 176.599 174.900 0.141 0.000 1.128 204 G CA -0.049 45.141 45.100 0.149 0.000 0.805 204 G HN 0.213 nan 8.290 nan 0.000 0.526 205 L N -0.556 120.763 121.223 0.159 0.000 1.971 205 L HA -0.126 4.214 4.340 -0.000 0.000 0.215 205 L C 2.716 179.690 176.870 0.173 0.000 1.072 205 L CA 1.494 56.426 54.840 0.153 0.000 0.758 205 L CB -0.329 41.837 42.059 0.178 0.000 0.889 205 L HN 0.290 nan 8.230 nan 0.000 0.433 206 W N -0.519 120.757 121.300 -0.039 0.000 2.335 206 W HA -0.217 4.443 4.660 -0.000 0.000 0.311 206 W C 2.668 179.180 176.519 -0.012 0.000 1.213 206 W CA 1.548 58.864 57.345 -0.048 0.000 1.274 206 W CB -0.785 28.605 29.460 -0.116 0.000 1.148 206 W HN 0.162 nan 8.180 nan 0.000 0.498 207 A N -0.136 122.828 122.820 0.240 0.000 2.019 207 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 207 A C 2.256 179.908 177.584 0.113 0.000 1.164 207 A CA 1.896 54.028 52.037 0.158 0.000 0.644 207 A CB -1.235 17.844 19.000 0.133 0.000 0.805 207 A HN 0.314 nan 8.150 nan 0.000 0.449 208 G N -0.523 108.334 108.800 0.095 0.000 2.459 208 G HA2 0.025 3.985 3.960 -0.000 0.000 0.213 208 G HA3 0.025 3.985 3.960 -0.000 0.000 0.213 208 G C 1.473 176.395 174.900 0.035 0.000 1.155 208 G CA 0.732 45.865 45.100 0.055 0.000 0.811 208 G HN 0.426 nan 8.290 nan 0.000 0.534 209 I N 0.543 121.126 120.570 0.021 0.000 2.252 209 I HA -0.067 4.103 4.170 -0.000 0.000 0.245 209 I C 2.423 178.544 176.117 0.007 0.000 1.102 209 I CA 0.785 62.068 61.300 -0.029 0.000 1.385 209 I CB -0.044 37.883 38.000 -0.122 0.000 1.064 209 I HN 0.086 nan 8.210 nan 0.000 0.414 210 L N 0.248 121.510 121.223 0.065 0.000 2.376 210 L HA -0.050 4.290 4.340 -0.000 0.000 0.219 210 L C 2.551 179.578 176.870 0.262 0.000 1.133 210 L CA 0.578 55.525 54.840 0.178 0.000 0.816 210 L CB -0.582 41.628 42.059 0.251 0.000 0.933 210 L HN 0.190 nan 8.230 nan 0.000 0.449 211 A N -0.490 122.425 122.820 0.157 0.000 2.119 211 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 211 A C 2.239 179.910 177.584 0.145 0.000 1.152 211 A CA 1.623 53.746 52.037 0.143 0.000 0.708 211 A CB -0.439 18.607 19.000 0.075 0.000 0.805 211 A HN 0.351 nan 8.150 nan 0.000 0.460 212 T N -1.103 113.511 114.554 0.099 0.000 3.031 212 T HA 0.123 4.473 4.350 -0.000 0.000 0.254 212 T C 2.005 176.782 174.700 0.129 0.000 1.060 212 T CA 0.696 62.845 62.100 0.081 0.000 1.135 212 T CB -0.268 68.597 68.868 -0.005 0.000 0.896 212 T HN 0.464 nan 8.240 nan 0.000 0.472 213 G N 0.948 109.800 108.800 0.087 0.000 2.440 213 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 213 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 213 G C 1.093 175.940 174.900 -0.088 0.000 1.154 213 G CA 0.515 45.599 45.100 -0.027 0.000 0.767 213 G HN 0.484 nan 8.290 nan 0.000 0.552 214 F N -1.505 118.474 119.950 0.048 0.000 2.615 214 F HA 0.234 4.761 4.527 -0.000 0.000 0.297 214 F C 2.122 177.961 175.800 0.065 0.000 1.124 214 F CA -0.068 57.956 58.000 0.041 0.000 1.451 214 F CB -0.050 38.976 39.000 0.045 0.000 1.103 214 F HN 0.153 nan 8.300 nan 0.000 0.569 215 Y N 1.806 122.187 120.300 0.135 0.000 2.130 215 Y HA -0.202 4.348 4.550 -0.000 0.000 0.287 215 Y C 1.992 177.909 175.900 0.028 0.000 1.124 215 Y CA 1.461 59.605 58.100 0.073 0.000 1.118 215 Y CB -0.496 37.995 38.460 0.053 0.000 0.994 215 Y HN 0.117 nan 8.280 nan 0.000 0.497 216 Q N 0.187 120.103 119.800 0.193 0.000 2.600 216 Q HA 0.042 4.382 4.340 -0.000 0.000 0.276 216 Q C 0.203 176.190 176.000 -0.021 0.000 1.006 216 Q CA 0.584 56.431 55.803 0.074 0.000 0.942 216 Q CB 0.378 29.171 28.738 0.091 0.000 1.383 216 Q HN 0.441 nan 8.270 nan 0.000 0.414 217 E N -0.290 119.879 120.200 -0.052 0.000 2.701 217 E HA 0.028 4.378 4.350 -0.000 0.000 0.201 217 E C 0.951 177.511 176.600 -0.065 0.000 0.961 217 E CA 0.375 56.733 56.400 -0.071 0.000 1.659 217 E CB -0.002 29.633 29.700 -0.108 0.000 1.970 217 E HN 0.198 nan 8.360 nan 0.000 1.021 218 V N 1.698 121.567 119.914 -0.075 0.000 3.041 218 V HA 0.069 4.189 4.120 -0.000 0.000 0.260 218 V C 1.703 177.717 176.094 -0.134 0.000 1.105 218 V CA 1.141 63.389 62.300 -0.087 0.000 1.125 218 V CB -0.271 31.506 31.823 -0.077 0.000 0.730 218 V HN 0.102 nan 8.190 nan 0.000 0.479 219 R N 0.026 120.418 120.500 -0.180 0.000 2.334 219 R HA 0.210 4.549 4.340 -0.000 0.000 0.216 219 R C 1.723 177.973 176.300 -0.084 0.000 0.905 219 R CA 0.086 56.090 56.100 -0.158 0.000 1.064 219 R CB 0.138 30.298 30.300 -0.234 0.000 1.046 219 R HN 0.392 nan 8.270 nan 0.000 0.508 220 R N -1.241 119.218 120.500 -0.068 0.000 2.254 220 R HA 0.201 4.540 4.340 -0.000 0.000 0.193 220 R C 1.743 178.019 176.300 -0.040 0.000 0.929 220 R CA 0.772 56.844 56.100 -0.046 0.000 1.038 220 R CB -0.218 30.057 30.300 -0.042 0.000 1.009 220 R HN 0.122 nan 8.270 nan 0.000 0.512 221 G N 0.758 109.532 108.800 -0.044 0.000 2.551 221 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.216 221 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.216 221 G C 0.506 175.387 174.900 -0.032 0.000 1.137 221 G CA 0.154 45.234 45.100 -0.034 0.000 0.798 221 G HN 0.100 nan 8.290 nan 0.000 0.536 222 D N -0.208 120.168 120.400 -0.040 0.000 2.561 222 D HA 0.241 4.881 4.640 -0.000 0.000 0.232 222 D C 1.241 177.523 176.300 -0.030 0.000 1.198 222 D CA -0.289 53.690 54.000 -0.036 0.000 0.826 222 D CB -0.495 40.279 40.800 -0.045 0.000 0.992 222 D HN 0.255 nan 8.370 nan 0.000 0.490 223 F N -0.324 119.610 119.950 -0.027 0.000 2.693 223 F HA 0.491 5.018 4.527 -0.000 0.000 0.303 223 F C 1.681 177.471 175.800 -0.016 0.000 1.097 223 F CA 0.167 58.155 58.000 -0.020 0.000 1.330 223 F CB -0.349 38.639 39.000 -0.020 0.000 1.067 223 F HN 0.115 nan 8.300 nan 0.000 0.565 224 V N -1.547 118.357 119.914 -0.016 0.000 3.398 224 V HA 0.569 4.689 4.120 -0.000 0.000 0.298 224 V C 1.131 177.218 176.094 -0.011 0.000 1.496 224 V CA 1.100 63.393 62.300 -0.013 0.000 1.044 224 V CB -0.352 31.463 31.823 -0.012 0.000 0.880 224 V HN 0.553 nan 8.190 nan 0.000 0.443 225 R N -0.749 119.743 120.500 -0.013 0.000 2.541 225 R HA 0.560 4.900 4.340 -0.000 0.000 0.332 225 R C 0.707 177.000 176.300 -0.011 0.000 0.951 225 R CA 1.563 57.656 56.100 -0.012 0.000 1.136 225 R CB -1.053 29.239 30.300 -0.013 0.000 1.449 225 R HN 1.287 nan 8.270 nan 0.000 0.531 226 N N -3.151 115.542 118.700 -0.012 0.000 1.986 226 N HA 0.253 4.993 4.740 -0.000 0.000 0.227 226 N C 1.222 176.727 175.510 -0.009 0.000 1.387 226 N CA 0.931 53.975 53.050 -0.011 0.000 0.810 226 N CB -0.395 38.084 38.487 -0.014 0.000 1.140 226 N HN 0.904 nan 8.380 nan 0.000 0.504 227 W N -1.467 119.828 121.300 -0.009 0.000 2.926 227 W HA 0.589 5.249 4.660 -0.000 0.000 0.221 227 W C 1.599 178.114 176.519 -0.007 0.000 1.030 227 W CA 1.761 59.101 57.345 -0.008 0.000 1.330 227 W CB 0.183 29.637 29.460 -0.009 0.000 0.787 227 W HN 0.802 nan 8.180 nan 0.000 0.736 228 Q N 0.050 119.846 119.800 -0.008 0.000 2.189 228 Q HA 0.610 4.950 4.340 -0.000 0.000 0.223 228 Q C 1.530 177.527 176.000 -0.006 0.000 0.828 228 Q CA 1.263 57.062 55.803 -0.007 0.000 0.967 228 Q CB -0.237 28.497 28.738 -0.008 0.000 1.139 228 Q HN 1.455 nan 8.270 nan 0.000 0.497 229 L N -2.184 119.035 121.223 -0.006 0.000 2.766 229 L HA 0.772 5.112 4.340 -0.000 0.000 0.241 229 L C 2.587 179.454 176.870 -0.004 0.000 1.080 229 L CA 1.372 56.209 54.840 -0.005 0.000 0.909 229 L CB -0.647 41.409 42.059 -0.006 0.000 1.277 229 L HN 0.579 nan 8.230 nan 0.000 0.510 230 V N -0.674 119.237 119.914 -0.005 0.000 2.500 230 V HA 0.630 4.750 4.120 -0.000 0.000 0.243 230 V C 1.762 177.854 176.094 -0.003 0.000 1.039 230 V CA 1.389 63.687 62.300 -0.004 0.000 1.053 230 V CB -0.521 31.299 31.823 -0.004 0.000 0.695 230 V HN 0.908 nan 8.190 nan 0.000 0.463 231 A N 0.637 123.455 122.820 -0.003 0.000 2.910 231 A HA 0.779 5.099 4.320 -0.000 0.000 0.316 231 A C 0.154 177.736 177.584 -0.003 0.000 1.493 231 A CA 0.340 52.376 52.037 -0.003 0.000 1.150 231 A CB -0.692 18.307 19.000 -0.003 0.000 1.159 231 A HN 1.497 nan 8.150 nan 0.000 0.526 232 A N 1.234 124.053 122.820 -0.003 0.000 2.331 232 A HA 0.835 5.155 4.320 -0.000 0.000 0.320 232 A C -0.413 177.170 177.584 -0.002 0.000 1.138 232 A CA 0.113 52.148 52.037 -0.003 0.000 0.790 232 A CB 1.276 20.275 19.000 -0.003 0.000 1.206 232 A HN 2.033 nan 8.150 nan 0.000 0.470 233 V N 1.030 120.943 119.914 -0.002 0.000 2.655 233 V HA 0.824 4.944 4.120 -0.000 0.000 0.301 233 V C -1.834 174.259 176.094 -0.002 0.000 1.082 233 V CA -0.908 61.391 62.300 -0.002 0.000 0.899 233 V CB 1.494 33.316 31.823 -0.002 0.000 1.014 233 V HN 1.176 nan 8.190 nan 0.000 0.429 234 P HA 0.845 nan 4.420 nan 0.000 0.286 234 P C 0.325 177.624 177.300 -0.002 0.000 1.269 234 P CA 0.816 63.915 63.100 -0.002 0.000 0.787 234 P CB 1.019 32.718 31.700 -0.002 0.000 0.920 235 L N -0.780 120.442 121.223 -0.002 0.000 3.597 235 L HA 0.084 4.424 4.340 -0.000 0.000 0.440 235 L C 0.861 177.729 176.870 -0.002 0.000 1.277 235 L CA 2.421 57.260 54.840 -0.002 0.000 0.852 235 L CB -2.913 39.145 42.059 -0.002 0.000 1.708 235 L HN 1.556 nan 8.230 nan 0.000 0.885 236 F N -3.097 116.852 119.950 -0.002 0.000 2.974 236 F HA 0.914 5.441 4.527 -0.000 0.000 0.357 236 F C 0.759 176.557 175.800 -0.002 0.000 1.114 236 F CA 1.473 59.472 58.000 -0.002 0.000 1.099 236 F CB -0.343 38.656 39.000 -0.002 0.000 1.205 236 F HN 2.392 nan 8.300 nan 0.000 0.535 237 Q N 0.332 120.130 119.800 -0.002 0.000 2.284 237 Q HA 0.748 5.088 4.340 -0.000 0.000 0.269 237 Q C -0.286 175.713 176.000 -0.003 0.000 1.026 237 Q CA 0.296 56.097 55.803 -0.003 0.000 0.831 237 Q CB 1.173 29.909 28.738 -0.003 0.000 1.322 237 Q HN 1.279 nan 8.270 nan 0.000 0.419 238 K N -0.165 120.233 120.400 -0.003 0.000 2.625 238 K HA 0.890 5.210 4.320 -0.000 0.000 0.202 238 K C 0.873 177.471 176.600 -0.003 0.000 1.412 238 K CA 1.786 58.071 56.287 -0.003 0.000 0.989 238 K CB -0.548 31.950 32.500 -0.003 0.000 1.682 238 K HN 2.228 nan 8.250 nan 0.000 0.496 239 L N 0.000 121.221 121.223 -0.004 0.000 2.949 239 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 239 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 239 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 239 L HN 0.000 nan 8.230 nan 0.000 0.502