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 3kbg_1_A DATA FIRST_RESID 34 DATA SEQUENCE KDQSVTLLSI IRDYLKLSDK EREAARILAN GLVKVDGKTV REKKFAVGFX DATA SEQUENCE DVIEINGESY RVVYNDQGAL VLXKETKERA SXKLLKVRSK VIAPGNRIQL DATA SEQUENCE GTHDGRTFIT DDKSIKVGDV LAVSVPDXKI SEIIKXQPGN KAYITAGSHV DATA SEQUENCE NQTGTISKIE AKEGSXXNLV HFQEGFSTIK DHVFXIGSSK FSFV 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.637 176.600 0.062 0.000 0.988 34 K CA 0.000 56.308 56.287 0.036 0.000 0.838 34 K CB 0.000 32.536 32.500 0.061 0.000 1.064 35 D N 2.254 122.692 120.400 0.064 0.000 2.458 35 D HA 0.024 4.664 4.640 -0.001 0.000 0.243 35 D C 0.892 177.258 176.300 0.109 0.000 1.146 35 D CA 0.265 54.306 54.000 0.067 0.000 0.877 35 D CB 0.804 41.631 40.800 0.045 0.000 1.176 35 D HN 0.192 nan 8.370 nan 0.000 0.461 36 Q N 0.269 120.138 119.800 0.114 0.000 2.360 36 Q HA 0.048 4.387 4.340 -0.001 0.000 0.202 36 Q C 0.249 176.319 176.000 0.116 0.000 0.915 36 Q CA 0.231 56.134 55.803 0.166 0.000 0.943 36 Q CB 0.325 29.168 28.738 0.176 0.000 1.064 36 Q HN 0.473 nan 8.270 nan 0.000 0.511 37 S N -0.787 114.951 115.700 0.063 0.000 2.564 37 S HA 0.746 5.215 4.470 -0.001 0.000 0.274 37 S C -0.313 174.290 174.600 0.005 0.000 1.124 37 S CA -0.746 57.467 58.200 0.022 0.000 0.869 37 S CB 2.217 65.414 63.200 -0.005 0.000 1.105 37 S HN 0.007 nan 8.310 nan 0.000 0.472 38 V N -1.344 118.565 119.914 -0.009 0.000 3.160 38 V HA 0.890 5.009 4.120 -0.001 0.000 0.310 38 V C 0.208 176.298 176.094 -0.007 0.000 1.181 38 V CA -0.558 61.740 62.300 -0.004 0.000 1.047 38 V CB 0.992 32.817 31.823 0.002 0.000 1.068 38 V HN 1.278 nan 8.190 nan 0.000 0.441 39 T N -0.245 114.313 114.554 0.006 0.000 2.918 39 T HA 0.296 4.646 4.350 -0.001 0.000 0.302 39 T C 0.906 175.632 174.700 0.043 0.000 1.045 39 T CA 0.436 62.550 62.100 0.023 0.000 1.114 39 T CB 1.073 69.959 68.868 0.029 0.000 0.965 39 T HN 1.118 nan 8.240 nan 0.000 0.540 40 L N 2.445 123.722 121.223 0.090 0.000 2.046 40 L HA 0.040 4.380 4.340 -0.001 0.000 0.208 40 L C 2.167 179.068 176.870 0.052 0.000 1.077 40 L CA 1.609 56.508 54.840 0.099 0.000 0.747 40 L CB -1.177 40.987 42.059 0.177 0.000 0.896 40 L HN 0.789 nan 8.230 nan 0.000 0.432 41 L N -0.528 120.724 121.223 0.049 0.000 2.046 41 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 41 L C 2.772 179.655 176.870 0.021 0.000 1.077 41 L CA 2.207 57.065 54.840 0.029 0.000 0.747 41 L CB -1.050 41.026 42.059 0.028 0.000 0.896 41 L HN 0.609 nan 8.230 nan 0.000 0.432 42 S N -0.817 114.896 115.700 0.021 0.000 2.368 42 S HA -0.243 4.227 4.470 -0.001 0.000 0.225 42 S C 2.179 176.787 174.600 0.014 0.000 1.030 42 S CA 1.690 59.900 58.200 0.016 0.000 0.999 42 S CB -1.068 62.140 63.200 0.015 0.000 0.844 42 S HN 0.532 nan 8.310 nan 0.000 0.459 43 I N 0.548 121.125 120.570 0.011 0.000 2.500 43 I HA 0.042 4.212 4.170 -0.001 0.000 0.252 43 I C 2.096 178.214 176.117 0.002 0.000 1.142 43 I CA 0.840 62.142 61.300 0.004 0.000 1.451 43 I CB -0.047 37.947 38.000 -0.010 0.000 1.093 43 I HN 0.320 nan 8.210 nan 0.000 0.430 44 I N 0.205 120.772 120.570 -0.006 0.000 2.286 44 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 44 I C 2.631 178.764 176.117 0.026 0.000 1.104 44 I CA 0.985 62.278 61.300 -0.012 0.000 1.397 44 I CB -0.380 37.607 38.000 -0.021 0.000 1.072 44 I HN 0.150 nan 8.210 nan 0.000 0.417 45 R N 1.017 121.527 120.500 0.017 0.000 2.081 45 R HA -0.198 4.142 4.340 -0.001 0.000 0.235 45 R C 1.828 178.135 176.300 0.011 0.000 1.131 45 R CA 1.885 57.992 56.100 0.012 0.000 0.960 45 R CB -0.133 30.172 30.300 0.008 0.000 0.856 45 R HN 0.287 nan 8.270 nan 0.000 0.436 46 D N -0.577 119.837 120.400 0.023 0.000 2.117 46 D HA -0.209 4.431 4.640 -0.001 0.000 0.197 46 D C 1.538 177.857 176.300 0.032 0.000 0.987 46 D CA 1.197 55.212 54.000 0.024 0.000 0.829 46 D CB -0.374 40.448 40.800 0.036 0.000 0.961 46 D HN 0.293 nan 8.370 nan 0.000 0.460 47 Y N 1.146 121.400 120.300 -0.077 0.000 2.200 47 Y HA -0.049 4.501 4.550 -0.001 0.000 0.290 47 Y C 2.185 178.035 175.900 -0.083 0.000 1.137 47 Y CA 1.102 59.142 58.100 -0.100 0.000 1.163 47 Y CB -0.321 38.020 38.460 -0.198 0.000 0.988 47 Y HN -0.102 nan 8.280 nan 0.000 0.518 48 L N -0.012 121.174 121.223 -0.062 0.000 2.201 48 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 48 L C 2.334 179.130 176.870 -0.125 0.000 1.105 48 L CA 1.204 55.982 54.840 -0.103 0.000 0.775 48 L CB -0.471 41.578 42.059 -0.016 0.000 0.913 48 L HN 0.163 nan 8.230 nan 0.000 0.440 49 K N 0.362 120.704 120.400 -0.097 0.000 2.113 49 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 49 K C 1.952 178.483 176.600 -0.115 0.000 1.047 49 K CA 1.251 57.489 56.287 -0.082 0.000 0.928 49 K CB -0.207 32.261 32.500 -0.054 0.000 0.716 49 K HN 0.316 nan 8.250 nan 0.000 0.446 50 L N 0.505 121.614 121.223 -0.190 0.000 2.353 50 L HA -0.115 4.225 4.340 -0.001 0.000 0.220 50 L C 1.652 178.420 176.870 -0.169 0.000 1.133 50 L CA 0.979 55.700 54.840 -0.198 0.000 0.798 50 L CB -0.268 41.611 42.059 -0.300 0.000 0.922 50 L HN 0.182 nan 8.230 nan 0.000 0.445 51 S N -3.455 112.147 115.700 -0.164 0.000 2.749 51 S HA 0.140 4.610 4.470 -0.001 0.000 0.246 51 S C 0.439 174.997 174.600 -0.071 0.000 1.023 51 S CA -0.208 57.928 58.200 -0.108 0.000 1.012 51 S CB 0.363 63.498 63.200 -0.108 0.000 0.942 51 S HN 0.316 nan 8.310 nan 0.000 0.531 52 D N 1.508 121.867 120.400 -0.069 0.000 3.041 52 D HA -0.148 4.492 4.640 -0.001 0.000 0.220 52 D C 0.242 176.520 176.300 -0.036 0.000 1.157 52 D CA 1.164 55.136 54.000 -0.045 0.000 0.876 52 D CB -1.339 39.441 40.800 -0.034 0.000 1.107 52 D HN 0.654 nan 8.370 nan 0.000 0.422 53 K N 0.037 120.411 120.400 -0.043 0.000 2.440 53 K HA 0.053 4.373 4.320 -0.001 0.000 0.206 53 K C 1.690 178.277 176.600 -0.021 0.000 1.025 53 K CA 0.088 56.359 56.287 -0.027 0.000 1.135 53 K CB 0.446 32.932 32.500 -0.022 0.000 0.856 53 K HN 0.313 nan 8.250 nan 0.000 0.502 54 E N 0.998 121.183 120.200 -0.026 0.000 2.265 54 E HA -0.247 4.103 4.350 -0.001 0.000 0.196 54 E C 1.862 178.457 176.600 -0.009 0.000 0.996 54 E CA 1.170 57.559 56.400 -0.017 0.000 0.832 54 E CB -0.330 29.359 29.700 -0.019 0.000 0.756 54 E HN 0.252 nan 8.360 nan 0.000 0.491 55 R N 1.034 121.529 120.500 -0.009 0.000 2.193 55 R HA -0.046 4.294 4.340 -0.001 0.000 0.229 55 R C 2.258 178.557 176.300 -0.002 0.000 1.110 55 R CA 1.923 58.020 56.100 -0.005 0.000 0.988 55 R CB -1.616 28.680 30.300 -0.006 0.000 0.871 55 R HN 0.644 nan 8.270 nan 0.000 0.458 56 E N -0.235 119.965 120.200 -0.001 0.000 2.474 56 E HA 0.524 4.874 4.350 -0.001 0.000 0.194 56 E C 2.307 178.909 176.600 0.004 0.000 1.041 56 E CA 0.773 57.174 56.400 0.002 0.000 0.874 56 E CB -0.337 29.365 29.700 0.004 0.000 0.914 56 E HN 0.802 nan 8.360 nan 0.000 0.498 57 A N 1.211 124.033 122.820 0.004 0.000 1.892 57 A HA 0.094 4.413 4.320 -0.001 0.000 0.218 57 A C 2.801 180.389 177.584 0.005 0.000 1.188 57 A CA 2.605 54.645 52.037 0.005 0.000 0.631 57 A CB -0.795 18.208 19.000 0.005 0.000 0.822 57 A HN 1.052 nan 8.150 nan 0.000 0.447 58 A N -0.911 121.912 122.820 0.005 0.000 1.930 58 A HA 0.093 4.413 4.320 -0.001 0.000 0.217 58 A C 2.461 180.047 177.584 0.004 0.000 1.175 58 A CA 2.400 54.440 52.037 0.005 0.000 0.627 58 A CB -0.829 18.174 19.000 0.005 0.000 0.815 58 A HN 0.740 nan 8.150 nan 0.000 0.443 59 R N 0.170 120.672 120.500 0.004 0.000 2.073 59 R HA 0.096 4.436 4.340 -0.001 0.000 0.229 59 R C 2.009 178.311 176.300 0.004 0.000 1.120 59 R CA 1.484 57.586 56.100 0.003 0.000 0.967 59 R CB -1.361 28.941 30.300 0.003 0.000 0.862 59 R HN 0.631 nan 8.270 nan 0.000 0.436 60 I N 0.408 120.981 120.570 0.006 0.000 2.226 60 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 60 I C 2.645 178.764 176.117 0.003 0.000 1.100 60 I CA 1.314 62.619 61.300 0.008 0.000 1.374 60 I CB -0.277 37.731 38.000 0.013 0.000 1.057 60 I HN 0.243 nan 8.210 nan 0.000 0.413 61 L N 0.691 121.915 121.223 0.001 0.000 2.042 61 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 61 L C 2.745 179.610 176.870 -0.008 0.000 1.076 61 L CA 1.840 56.678 54.840 -0.004 0.000 0.749 61 L CB -0.422 41.637 42.059 -0.000 0.000 0.893 61 L HN 0.275 nan 8.230 nan 0.000 0.432 62 A N -0.851 121.966 122.820 -0.004 0.000 2.015 62 A HA -0.253 4.067 4.320 -0.001 0.000 0.219 62 A C 1.885 179.464 177.584 -0.007 0.000 1.163 62 A CA 1.668 53.702 52.037 -0.005 0.000 0.646 62 A CB -0.757 18.242 19.000 -0.002 0.000 0.806 62 A HN 0.630 nan 8.150 nan 0.000 0.448 63 N N -0.754 117.943 118.700 -0.005 0.000 2.449 63 N HA 0.141 4.880 4.740 -0.001 0.000 0.191 63 N C 0.945 176.450 175.510 -0.008 0.000 1.161 63 N CA 0.569 53.617 53.050 -0.004 0.000 0.863 63 N CB -0.129 38.358 38.487 0.000 0.000 0.980 63 N HN 0.487 nan 8.380 nan 0.000 0.458 64 G N 1.034 109.827 108.800 -0.013 0.000 2.160 64 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.251 64 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.251 64 G C 0.457 175.348 174.900 -0.015 0.000 1.008 64 G CA 0.031 45.119 45.100 -0.019 0.000 0.724 64 G HN 0.356 nan 8.290 nan 0.000 0.514 65 L N -0.339 120.880 121.223 -0.008 0.000 2.611 65 L HA 0.296 4.636 4.340 -0.001 0.000 0.229 65 L C 0.525 177.398 176.870 0.004 0.000 1.137 65 L CA 0.001 54.842 54.840 0.001 0.000 0.901 65 L CB 0.468 42.532 42.059 0.010 0.000 1.098 65 L HN 0.141 nan 8.230 nan 0.000 0.456 66 V N 0.200 120.108 119.914 -0.010 0.000 2.495 66 V HA 0.351 4.471 4.120 -0.001 0.000 0.298 66 V C -0.199 175.877 176.094 -0.030 0.000 1.031 66 V CA -0.752 61.541 62.300 -0.011 0.000 0.871 66 V CB 2.106 33.920 31.823 -0.015 0.000 0.988 66 V HN 0.134 nan 8.190 nan 0.000 0.432 67 K N 2.889 123.278 120.400 -0.018 0.000 2.318 67 K HA 0.831 5.150 4.320 -0.001 0.000 0.249 67 K C -1.573 175.012 176.600 -0.024 0.000 0.942 67 K CA -0.808 55.458 56.287 -0.036 0.000 0.808 67 K CB 2.755 35.242 32.500 -0.022 0.000 1.189 67 K HN 0.410 nan 8.250 nan 0.000 0.428 68 V N 2.389 122.275 119.914 -0.047 0.000 2.444 68 V HA 0.125 4.244 4.120 -0.001 0.000 0.294 68 V C -0.681 175.420 176.094 0.012 0.000 1.022 68 V CA -0.724 61.579 62.300 0.005 0.000 0.850 68 V CB 1.428 33.278 31.823 0.046 0.000 0.992 68 V HN 0.858 nan 8.190 nan 0.000 0.426 69 D N 4.083 124.501 120.400 0.030 0.000 2.701 69 D HA -0.185 4.454 4.640 -0.001 0.000 0.235 69 D C 1.337 177.647 176.300 0.015 0.000 1.155 69 D CA 1.840 55.859 54.000 0.031 0.000 0.649 69 D CB -1.100 39.730 40.800 0.050 0.000 1.050 69 D HN 1.485 nan 8.370 nan 0.000 0.425 70 G N -0.684 108.119 108.800 0.004 0.000 2.155 70 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.257 70 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.257 70 G C 0.256 175.145 174.900 -0.017 0.000 0.983 70 G CA 0.650 45.748 45.100 -0.003 0.000 0.676 70 G HN 0.544 nan 8.290 nan 0.000 0.528 71 K N 0.981 121.360 120.400 -0.035 0.000 2.376 71 K HA 0.480 4.800 4.320 -0.001 0.000 0.257 71 K C 0.093 176.639 176.600 -0.090 0.000 0.939 71 K CA -0.374 55.878 56.287 -0.059 0.000 0.809 71 K CB 0.992 33.452 32.500 -0.067 0.000 1.121 71 K HN 0.036 nan 8.250 nan 0.000 0.425 72 T N 2.549 117.056 114.554 -0.079 0.000 2.908 72 T HA 0.076 4.426 4.350 -0.001 0.000 0.301 72 T C -0.181 174.431 174.700 -0.146 0.000 1.019 72 T CA 0.056 62.103 62.100 -0.088 0.000 1.152 72 T CB 0.316 69.146 68.868 -0.063 0.000 0.966 72 T HN 0.244 nan 8.240 nan 0.000 0.540 73 V N 5.141 124.954 119.914 -0.170 0.000 2.588 73 V HA 0.439 4.559 4.120 -0.001 0.000 0.304 73 V C 0.648 176.657 176.094 -0.142 0.000 1.042 73 V CA -0.791 61.363 62.300 -0.243 0.000 0.877 73 V CB 2.095 33.656 31.823 -0.436 0.000 0.996 73 V HN 0.830 nan 8.190 nan 0.000 0.425 74 R N 1.046 121.479 120.500 -0.111 0.000 2.476 74 R HA 0.202 4.542 4.340 -0.001 0.000 0.276 74 R C 0.050 176.332 176.300 -0.029 0.000 0.941 74 R CA -0.344 55.723 56.100 -0.055 0.000 1.088 74 R CB 0.854 31.130 30.300 -0.041 0.000 1.216 74 R HN 0.677 nan 8.270 nan 0.000 0.533 75 E N 2.745 122.925 120.200 -0.033 0.000 2.129 75 E HA -0.017 4.332 4.350 -0.001 0.000 0.283 75 E C 0.897 177.542 176.600 0.074 0.000 1.080 75 E CA -0.002 56.415 56.400 0.028 0.000 0.867 75 E CB 0.819 30.554 29.700 0.059 0.000 1.056 75 E HN 0.155 nan 8.360 nan 0.000 0.404 76 K N 4.222 124.656 120.400 0.056 0.000 2.209 76 K HA -0.160 4.159 4.320 -0.001 0.000 0.204 76 K C 0.733 177.383 176.600 0.084 0.000 1.048 76 K CA 1.216 57.539 56.287 0.061 0.000 0.940 76 K CB 0.061 32.584 32.500 0.037 0.000 0.729 76 K HN 0.252 nan 8.250 nan 0.000 0.451 77 K N 0.327 120.782 120.400 0.092 0.000 2.444 77 K HA 0.052 4.371 4.320 -0.001 0.000 0.193 77 K C -0.029 176.633 176.600 0.103 0.000 1.024 77 K CA -0.332 56.002 56.287 0.078 0.000 1.077 77 K CB -0.073 32.459 32.500 0.054 0.000 0.833 77 K HN 0.067 nan 8.250 nan 0.000 0.517 78 F N 2.329 122.279 119.950 -0.000 0.000 2.578 78 F HA 0.044 4.571 4.527 0.000 0.000 0.381 78 F C 0.289 176.089 175.800 0.000 0.000 1.069 78 F CA -0.847 57.152 58.000 -0.001 0.000 1.231 78 F CB 0.322 39.320 39.000 -0.003 0.000 1.086 78 F HN -0.042 nan 8.300 nan 0.000 0.564 79 A N 6.407 128.899 122.820 -0.547 0.000 2.309 79 A HA 0.641 4.960 4.320 -0.001 0.000 0.298 79 A C -0.792 176.578 177.584 -0.356 0.000 1.165 79 A CA -0.098 51.746 52.037 -0.323 0.000 0.821 79 A CB 0.617 19.468 19.000 -0.248 0.000 1.102 79 A HN 1.085 nan 8.150 nan 0.000 0.500 80 V N -0.039 119.808 119.914 -0.111 0.000 2.960 80 V HA 1.040 5.160 4.120 -0.001 0.000 0.315 80 V C 0.207 176.288 176.094 -0.021 0.000 1.087 80 V CA 0.109 62.385 62.300 -0.039 0.000 0.982 80 V CB 1.429 33.283 31.823 0.053 0.000 1.039 80 V HN 1.539 nan 8.190 nan 0.000 0.437 81 G N 0.512 109.317 108.800 0.008 0.000 2.870 81 G HA2 0.589 4.549 3.960 -0.001 0.000 0.299 81 G HA3 0.589 4.549 3.960 -0.001 0.000 0.299 81 G C -1.104 173.847 174.900 0.085 0.000 1.324 81 G CA -0.873 44.260 45.100 0.055 0.000 0.808 81 G HN 0.888 nan 8.290 nan 0.000 0.535 85 V N 2.472 122.388 119.914 0.004 0.000 2.383 85 V HA 0.471 4.591 4.120 -0.001 0.000 0.275 85 V C 0.340 176.453 176.094 0.031 0.000 1.036 85 V CA -0.386 61.922 62.300 0.014 0.000 0.889 85 V CB 0.877 32.712 31.823 0.019 0.000 0.985 85 V HN 0.389 nan 8.190 nan 0.000 0.459 86 I N 4.456 125.056 120.570 0.050 0.000 2.378 86 I HA 0.447 4.617 4.170 -0.001 0.000 0.291 86 I C 0.072 176.261 176.117 0.120 0.000 0.992 86 I CA -0.345 60.992 61.300 0.063 0.000 1.154 86 I CB 1.809 39.830 38.000 0.036 0.000 1.315 86 I HN 0.646 nan 8.210 nan 0.000 0.448 87 E N 7.397 127.646 120.200 0.081 0.000 2.166 87 E HA 0.576 4.926 4.350 -0.001 0.000 0.275 87 E C -1.283 175.380 176.600 0.105 0.000 0.941 87 E CA -0.615 55.843 56.400 0.095 0.000 0.784 87 E CB 1.587 31.308 29.700 0.035 0.000 1.115 87 E HN 0.501 nan 8.360 nan 0.000 0.399 88 I N 4.396 125.070 120.570 0.173 0.000 2.476 88 I HA 0.218 4.388 4.170 -0.001 0.000 0.281 88 I C -0.398 175.794 176.117 0.124 0.000 1.040 88 I CA -0.609 60.764 61.300 0.122 0.000 1.094 88 I CB 1.083 39.142 38.000 0.099 0.000 1.219 88 I HN 0.773 nan 8.210 nan 0.000 0.450 89 N N 4.490 123.231 118.700 0.069 0.000 2.783 89 N HA -0.174 4.565 4.740 -0.001 0.000 0.247 89 N C 0.930 176.469 175.510 0.048 0.000 1.089 89 N CA 0.974 54.057 53.050 0.055 0.000 0.690 89 N CB -0.541 37.986 38.487 0.068 0.000 0.991 89 N HN 1.146 nan 8.380 nan 0.000 0.552 90 G N -1.675 107.146 108.800 0.035 0.000 2.184 90 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.264 90 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.264 90 G C -0.162 174.738 174.900 0.001 0.000 0.975 90 G CA 0.769 45.878 45.100 0.015 0.000 0.642 90 G HN 0.429 nan 8.290 nan 0.000 0.536 91 E N 0.504 120.719 120.200 0.024 0.000 2.204 91 E HA 0.631 4.980 4.350 -0.001 0.000 0.276 91 E C -0.329 176.176 176.600 -0.157 0.000 0.974 91 E CA -0.297 56.065 56.400 -0.064 0.000 0.815 91 E CB 1.645 31.328 29.700 -0.027 0.000 1.119 91 E HN 0.125 nan 8.360 nan 0.000 0.393 92 S N 1.698 117.187 115.700 -0.352 0.000 2.525 92 S HA 0.601 5.071 4.470 -0.001 0.000 0.290 92 S C -0.982 173.214 174.600 -0.673 0.000 1.152 92 S CA -0.477 57.535 58.200 -0.314 0.000 1.072 92 S CB 0.408 63.495 63.200 -0.188 0.000 1.027 92 S HN 0.284 nan 8.310 nan 0.000 0.500 93 Y N 0.509 120.745 120.300 -0.106 0.000 2.581 93 Y HA 0.665 5.214 4.550 -0.001 0.000 0.345 93 Y C 0.015 175.850 175.900 -0.107 0.000 1.036 93 Y CA -1.184 56.827 58.100 -0.148 0.000 1.042 93 Y CB 1.422 39.727 38.460 -0.259 0.000 1.289 93 Y HN 0.484 nan 8.280 nan 0.000 0.471 94 R N 0.537 121.064 120.500 0.045 0.000 2.562 94 R HA 0.722 5.062 4.340 -0.001 0.000 0.298 94 R C -2.012 174.266 176.300 -0.037 0.000 0.961 94 R CA -0.681 55.412 56.100 -0.012 0.000 0.881 94 R CB 1.389 31.683 30.300 -0.010 0.000 1.159 94 R HN 0.528 nan 8.270 nan 0.000 0.450 95 V N 6.055 125.916 119.914 -0.088 0.000 2.455 95 V HA 0.348 4.468 4.120 -0.001 0.000 0.273 95 V C 0.337 176.364 176.094 -0.112 0.000 1.045 95 V CA -0.078 62.167 62.300 -0.091 0.000 0.976 95 V CB 0.629 32.400 31.823 -0.087 0.000 0.993 95 V HN 0.669 nan 8.190 nan 0.000 0.475 96 V N 3.034 122.936 119.914 -0.019 0.000 3.105 96 V HA 0.700 4.819 4.120 -0.001 0.000 0.311 96 V C -1.272 174.849 176.094 0.044 0.000 1.282 96 V CA -1.135 61.254 62.300 0.148 0.000 1.065 96 V CB 1.966 33.871 31.823 0.137 0.000 1.136 96 V HN 0.525 nan 8.190 nan 0.000 0.469 97 Y N 1.204 121.668 120.300 0.274 0.000 2.487 97 Y HA 0.654 5.204 4.550 -0.000 0.000 0.337 97 Y C 0.511 176.492 175.900 0.135 0.000 1.076 97 Y CA -0.396 57.794 58.100 0.150 0.000 1.115 97 Y CB 1.558 40.052 38.460 0.055 0.000 1.235 97 Y HN 0.964 nan 8.280 nan 0.000 0.468 98 N N -0.566 118.272 118.700 0.230 0.000 2.538 98 N HA 0.117 4.857 4.740 -0.001 0.000 0.292 98 N C -0.073 175.486 175.510 0.082 0.000 1.262 98 N CA -0.495 52.638 53.050 0.139 0.000 0.976 98 N CB 0.374 38.917 38.487 0.094 0.000 1.161 98 N HN 0.474 nan 8.380 nan 0.000 0.598 99 D N -1.067 119.352 120.400 0.032 0.000 2.310 99 D HA -0.082 4.558 4.640 -0.001 0.000 0.212 99 D C 0.723 176.997 176.300 -0.044 0.000 0.965 99 D CA 1.122 55.106 54.000 -0.027 0.000 0.879 99 D CB -0.053 40.727 40.800 -0.034 0.000 0.921 99 D HN 0.512 nan 8.370 nan 0.000 0.510 100 Q N -0.820 118.973 119.800 -0.011 0.000 2.403 100 Q HA 0.297 4.637 4.340 -0.001 0.000 0.203 100 Q C 1.385 177.377 176.000 -0.012 0.000 0.932 100 Q CA 0.550 56.341 55.803 -0.020 0.000 0.945 100 Q CB 0.480 29.216 28.738 -0.003 0.000 1.045 100 Q HN 0.244 nan 8.270 nan 0.000 0.511 101 G N -0.933 107.875 108.800 0.013 0.000 2.176 101 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.253 101 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.253 101 G C 0.225 175.253 174.900 0.212 0.000 0.979 101 G CA -0.011 45.104 45.100 0.026 0.000 0.641 101 G HN 0.589 nan 8.290 nan 0.000 0.530 102 A N 0.005 122.928 122.820 0.172 0.000 2.304 102 A HA 0.799 5.119 4.320 -0.001 0.000 0.301 102 A C 0.581 178.229 177.584 0.107 0.000 1.132 102 A CA -0.480 51.642 52.037 0.142 0.000 0.819 102 A CB 0.606 19.648 19.000 0.069 0.000 1.094 102 A HN 0.812 nan 8.150 nan 0.000 0.492 103 L N 1.850 123.064 121.223 -0.016 0.000 2.410 103 L HA 0.421 4.761 4.340 -0.001 0.000 0.273 103 L C 0.106 176.946 176.870 -0.051 0.000 1.152 103 L CA -0.068 54.674 54.840 -0.163 0.000 0.855 103 L CB 0.598 42.553 42.059 -0.172 0.000 1.129 103 L HN 0.649 nan 8.230 nan 0.000 0.463 104 V N 1.486 121.376 119.914 -0.040 0.000 3.188 104 V HA 0.550 4.669 4.120 -0.001 0.000 0.305 104 V C -0.342 175.754 176.094 0.003 0.000 1.232 104 V CA -1.096 61.214 62.300 0.016 0.000 1.043 104 V CB 1.855 33.718 31.823 0.066 0.000 1.068 104 V HN 0.580 nan 8.190 nan 0.000 0.439 108 E N 1.044 121.093 120.200 -0.253 0.000 2.288 108 E HA 0.520 4.870 4.350 -0.001 0.000 0.268 108 E C -1.107 175.386 176.600 -0.180 0.000 0.885 108 E CA -0.601 55.698 56.400 -0.169 0.000 0.767 108 E CB 1.492 31.114 29.700 -0.130 0.000 1.220 108 E HN 0.587 nan 8.360 nan 0.000 0.427 109 T N 0.567 115.037 114.554 -0.140 0.000 2.899 109 T HA 0.383 4.732 4.350 -0.001 0.000 0.295 109 T C 1.305 175.941 174.700 -0.108 0.000 1.033 109 T CA 0.172 62.200 62.100 -0.121 0.000 1.084 109 T CB 1.248 70.051 68.868 -0.108 0.000 0.979 109 T HN 0.584 nan 8.240 nan 0.000 0.532 110 K N 1.098 121.443 120.400 -0.091 0.000 2.103 110 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 110 K C 2.071 178.638 176.600 -0.055 0.000 1.048 110 K CA 2.298 58.543 56.287 -0.069 0.000 0.930 110 K CB -1.307 31.160 32.500 -0.056 0.000 0.716 110 K HN 0.957 nan 8.250 nan 0.000 0.444 111 E N 0.024 120.189 120.200 -0.059 0.000 2.047 111 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 111 E C 2.322 178.889 176.600 -0.054 0.000 0.987 111 E CA 1.032 57.403 56.400 -0.049 0.000 0.799 111 E CB -0.020 29.648 29.700 -0.053 0.000 0.752 111 E HN 0.614 nan 8.360 nan 0.000 0.449 112 R N 0.041 120.485 120.500 -0.093 0.000 2.148 112 R HA 0.032 4.372 4.340 -0.001 0.000 0.223 112 R C 2.293 178.568 176.300 -0.042 0.000 1.088 112 R CA 0.735 56.764 56.100 -0.119 0.000 0.985 112 R CB -0.186 29.960 30.300 -0.256 0.000 0.880 112 R HN 0.161 nan 8.270 nan 0.000 0.451 113 A N 1.423 124.217 122.820 -0.042 0.000 2.178 113 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 113 A C 1.290 178.882 177.584 0.014 0.000 1.157 113 A CA 1.046 53.074 52.037 -0.014 0.000 0.689 113 A CB -0.332 18.643 19.000 -0.042 0.000 0.787 113 A HN 0.399 nan 8.150 nan 0.000 0.465 117 L N 4.757 126.019 121.223 0.066 0.000 2.295 117 L HA 0.538 4.878 4.340 -0.001 0.000 0.285 117 L C -0.551 176.540 176.870 0.368 0.000 1.035 117 L CA -0.986 53.960 54.840 0.176 0.000 0.806 117 L CB 1.075 43.265 42.059 0.219 0.000 1.214 117 L HN 0.418 nan 8.230 nan 0.000 0.426 118 L N 3.964 125.349 121.223 0.271 0.000 2.349 118 L HA 0.465 4.804 4.340 -0.001 0.000 0.278 118 L C -0.165 176.819 176.870 0.191 0.000 0.996 118 L CA -0.571 54.491 54.840 0.370 0.000 0.825 118 L CB 2.021 44.188 42.059 0.180 0.000 1.243 118 L HN 0.544 nan 8.230 nan 0.000 0.412 119 K N 2.375 122.933 120.400 0.265 0.000 2.205 119 K HA 0.377 4.696 4.320 -0.001 0.000 0.279 119 K C -0.675 175.960 176.600 0.059 0.000 1.027 119 K CA -0.596 55.605 56.287 -0.143 0.000 0.932 119 K CB 1.487 33.763 32.500 -0.373 0.000 1.032 119 K HN 0.335 nan 8.250 nan 0.000 0.466 120 V N 6.146 126.050 119.914 -0.016 0.000 2.415 120 V HA 0.056 4.175 4.120 -0.001 0.000 0.267 120 V C 1.408 177.525 176.094 0.039 0.000 1.042 120 V CA 0.257 62.575 62.300 0.030 0.000 1.000 120 V CB 0.617 32.438 31.823 -0.002 0.000 1.015 120 V HN 0.851 nan 8.190 nan 0.000 0.478 121 R N 3.455 124.005 120.500 0.083 0.000 2.237 121 R HA 0.145 4.485 4.340 -0.001 0.000 0.195 121 R C 0.613 176.950 176.300 0.061 0.000 0.956 121 R CA 0.797 56.948 56.100 0.084 0.000 1.029 121 R CB 0.524 30.905 30.300 0.135 0.000 0.972 121 R HN 0.784 nan 8.270 nan 0.000 0.493 122 S N -0.590 115.144 115.700 0.058 0.000 2.550 122 S HA 0.521 4.991 4.470 -0.001 0.000 0.270 122 S C -1.432 173.192 174.600 0.041 0.000 1.145 122 S CA -1.034 57.192 58.200 0.044 0.000 0.852 122 S CB 2.454 65.681 63.200 0.046 0.000 1.119 122 S HN 0.109 nan 8.310 nan 0.000 0.465 123 K N 0.856 121.275 120.400 0.031 0.000 2.502 123 K HA 0.703 5.022 4.320 -0.001 0.000 0.257 123 K C -1.780 174.834 176.600 0.023 0.000 0.938 123 K CA -0.900 55.404 56.287 0.029 0.000 0.819 123 K CB 2.569 35.082 32.500 0.021 0.000 1.333 123 K HN 0.493 nan 8.250 nan 0.000 0.434 124 V N 3.861 123.789 119.914 0.023 0.000 2.444 124 V HA 0.447 4.567 4.120 -0.001 0.000 0.294 124 V C -0.598 175.506 176.094 0.016 0.000 1.022 124 V CA -0.723 61.587 62.300 0.018 0.000 0.850 124 V CB 1.272 33.105 31.823 0.016 0.000 0.992 124 V HN 0.612 nan 8.190 nan 0.000 0.426 125 I N 4.620 125.197 120.570 0.012 0.000 2.354 125 I HA 0.730 4.899 4.170 -0.001 0.000 0.286 125 I C 0.490 176.612 176.117 0.009 0.000 1.007 125 I CA -0.189 61.118 61.300 0.011 0.000 1.167 125 I CB 1.555 39.560 38.000 0.008 0.000 1.320 125 I HN 0.688 nan 8.210 nan 0.000 0.458 126 A N 7.807 130.632 122.820 0.009 0.000 2.284 126 A HA 0.895 5.215 4.320 -0.001 0.000 0.317 126 A C -2.562 175.026 177.584 0.006 0.000 1.120 126 A CA -1.681 50.360 52.037 0.007 0.000 0.900 126 A CB 0.300 19.305 19.000 0.007 0.000 1.319 126 A HN 0.407 nan 8.150 nan 0.000 0.494 127 P HA 0.320 nan 4.420 nan 0.000 0.269 127 P C 0.685 177.988 177.300 0.005 0.000 1.217 127 P CA 1.698 64.800 63.100 0.004 0.000 0.783 127 P CB 0.358 32.060 31.700 0.003 0.000 0.898 128 G N 1.826 110.628 108.800 0.004 0.000 2.273 128 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.280 128 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.280 128 G C 0.336 175.239 174.900 0.005 0.000 1.047 128 G CA 0.199 45.301 45.100 0.004 0.000 0.869 128 G HN 0.673 nan 8.290 nan 0.000 0.502 129 N N -2.108 116.596 118.700 0.005 0.000 2.714 129 N HA -0.212 4.528 4.740 -0.001 0.000 0.250 129 N C 0.640 176.156 175.510 0.010 0.000 1.117 129 N CA 1.759 54.813 53.050 0.007 0.000 0.719 129 N CB -0.606 37.884 38.487 0.005 0.000 1.081 129 N HN 1.058 nan 8.380 nan 0.000 0.557 130 R N 1.354 121.860 120.500 0.010 0.000 2.325 130 R HA 0.429 4.769 4.340 -0.001 0.000 0.323 130 R C -0.413 175.897 176.300 0.016 0.000 1.177 130 R CA 0.064 56.172 56.100 0.013 0.000 1.018 130 R CB -0.117 30.189 30.300 0.011 0.000 1.070 130 R HN 0.237 nan 8.270 nan 0.000 0.495 131 I N 4.182 124.765 120.570 0.021 0.000 2.389 131 I HA 0.216 4.386 4.170 -0.001 0.000 0.288 131 I C -0.194 175.946 176.117 0.037 0.000 0.999 131 I CA -0.772 60.543 61.300 0.025 0.000 1.129 131 I CB 2.109 40.122 38.000 0.023 0.000 1.288 131 I HN 0.507 nan 8.210 nan 0.000 0.444 132 Q N 6.661 126.483 119.800 0.036 0.000 2.296 132 Q HA 0.515 4.855 4.340 -0.001 0.000 0.257 132 Q C -1.109 174.928 176.000 0.062 0.000 0.942 132 Q CA -0.366 55.465 55.803 0.047 0.000 0.939 132 Q CB 1.644 30.401 28.738 0.032 0.000 1.198 132 Q HN 0.526 nan 8.270 nan 0.000 0.429 133 L N 2.005 123.288 121.223 0.100 0.000 2.272 133 L HA 0.530 4.869 4.340 -0.001 0.000 0.289 133 L C 0.523 177.477 176.870 0.140 0.000 1.032 133 L CA -0.771 54.136 54.840 0.113 0.000 0.810 133 L CB 1.180 43.317 42.059 0.130 0.000 1.205 133 L HN 0.655 nan 8.230 nan 0.000 0.422 134 G N 1.312 110.174 108.800 0.103 0.000 2.322 134 G HA2 0.518 4.477 3.960 -0.001 0.000 0.309 134 G HA3 0.518 4.477 3.960 -0.001 0.000 0.309 134 G C 0.058 175.035 174.900 0.128 0.000 1.121 134 G CA -0.234 44.927 45.100 0.100 0.000 0.886 134 G HN 0.554 nan 8.290 nan 0.000 0.447 135 T N -0.511 114.138 114.554 0.157 0.000 2.927 135 T HA 0.269 4.619 4.350 -0.001 0.000 0.281 135 T C 1.523 176.310 174.700 0.145 0.000 0.998 135 T CA -0.409 61.797 62.100 0.178 0.000 1.019 135 T CB 1.284 70.288 68.868 0.227 0.000 1.061 135 T HN 0.728 nan 8.240 nan 0.000 0.518 136 H N 0.702 119.867 119.070 0.159 0.000 2.489 136 H HA -0.066 4.490 4.556 -0.001 0.000 0.293 136 H C 0.810 176.234 175.328 0.159 0.000 1.066 136 H CA 1.596 57.753 56.048 0.182 0.000 1.305 136 H CB -0.331 29.604 29.762 0.289 0.000 1.386 136 H HN 0.760 nan 8.280 nan 0.000 0.551 137 D N -0.571 119.577 120.400 -0.420 0.000 2.328 137 D HA 0.123 4.763 4.640 -0.001 0.000 0.221 137 D C 1.524 177.766 176.300 -0.097 0.000 1.072 137 D CA 0.481 54.317 54.000 -0.273 0.000 0.850 137 D CB -0.298 40.309 40.800 -0.322 0.000 0.922 137 D HN 0.563 nan 8.370 nan 0.000 0.516 138 G N 0.418 109.193 108.800 -0.041 0.000 2.175 138 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.244 138 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.244 138 G C 0.345 175.232 174.900 -0.021 0.000 0.982 138 G CA -0.131 44.958 45.100 -0.018 0.000 0.641 138 G HN 0.451 nan 8.290 nan 0.000 0.527 139 R N 0.259 120.750 120.500 -0.014 0.000 2.637 139 R HA 0.598 4.938 4.340 -0.001 0.000 0.269 139 R C -0.141 176.119 176.300 -0.067 0.000 1.089 139 R CA 0.552 56.610 56.100 -0.070 0.000 1.177 139 R CB 0.589 30.858 30.300 -0.052 0.000 1.091 139 R HN 0.161 nan 8.270 nan 0.000 0.540 140 T N 1.712 116.123 114.554 -0.237 0.000 2.876 140 T HA 0.536 4.885 4.350 -0.001 0.000 0.289 140 T C -1.130 173.324 174.700 -0.409 0.000 1.014 140 T CA -0.533 61.474 62.100 -0.155 0.000 0.986 140 T CB 0.781 69.594 68.868 -0.090 0.000 1.021 140 T HN 0.224 nan 8.240 nan 0.000 0.458 141 F N 1.301 121.254 119.950 0.005 0.000 2.563 141 F HA 0.670 5.196 4.527 -0.001 0.000 0.316 141 F C -0.171 175.630 175.800 0.002 0.000 1.076 141 F CA -1.196 56.806 58.000 0.003 0.000 0.921 141 F CB 1.409 40.410 39.000 0.002 0.000 1.209 141 F HN 0.331 nan 8.300 nan 0.000 0.462 142 I N 1.617 122.287 120.570 0.167 0.000 2.362 142 I HA 0.424 4.594 4.170 -0.001 0.000 0.289 142 I C -0.085 176.087 176.117 0.092 0.000 0.994 142 I CA -0.171 61.187 61.300 0.096 0.000 1.158 142 I CB 1.889 39.919 38.000 0.049 0.000 1.315 142 I HN 0.569 nan 8.210 nan 0.000 0.451 143 T N 2.229 116.823 114.554 0.068 0.000 2.916 143 T HA 0.331 4.681 4.350 -0.001 0.000 0.292 143 T C -0.142 174.575 174.700 0.028 0.000 1.064 143 T CA -0.558 61.569 62.100 0.044 0.000 1.011 143 T CB 1.359 70.245 68.868 0.031 0.000 1.152 143 T HN 0.715 nan 8.240 nan 0.000 0.510 144 D N 0.324 120.735 120.400 0.018 0.000 2.431 144 D HA 0.158 4.798 4.640 -0.001 0.000 0.213 144 D C -0.048 176.256 176.300 0.006 0.000 1.130 144 D CA -0.281 53.725 54.000 0.012 0.000 0.834 144 D CB 0.114 40.920 40.800 0.010 0.000 0.985 144 D HN 0.333 nan 8.370 nan 0.000 0.504 145 D N 1.935 122.337 120.400 0.003 0.000 2.402 145 D HA 0.002 4.642 4.640 -0.001 0.000 0.235 145 D C 1.285 177.583 176.300 -0.003 0.000 1.226 145 D CA -0.150 53.848 54.000 -0.003 0.000 0.918 145 D CB 0.888 41.682 40.800 -0.010 0.000 1.043 145 D HN 0.284 nan 8.370 nan 0.000 0.506 146 K N 1.315 121.713 120.400 -0.002 0.000 2.504 146 K HA -0.092 4.227 4.320 -0.001 0.000 0.195 146 K C 1.236 177.832 176.600 -0.006 0.000 1.036 146 K CA 0.579 56.865 56.287 -0.002 0.000 0.984 146 K CB -0.020 32.479 32.500 -0.002 0.000 0.788 146 K HN 0.218 nan 8.250 nan 0.000 0.488 147 S N 0.899 116.593 115.700 -0.009 0.000 2.489 147 S HA 0.033 4.503 4.470 -0.001 0.000 0.228 147 S C 0.966 175.556 174.600 -0.016 0.000 0.995 147 S CA -0.280 57.912 58.200 -0.012 0.000 0.934 147 S CB -0.544 62.648 63.200 -0.013 0.000 0.771 147 S HN 0.271 nan 8.310 nan 0.000 0.522 148 I N 2.751 123.311 120.570 -0.016 0.000 2.471 148 I HA 0.244 4.414 4.170 -0.001 0.000 0.286 148 I C 0.138 176.245 176.117 -0.017 0.000 1.079 148 I CA -0.213 61.075 61.300 -0.021 0.000 1.398 148 I CB 0.538 38.523 38.000 -0.024 0.000 1.403 148 I HN 0.054 nan 8.210 nan 0.000 0.530 149 K N 5.157 125.544 120.400 -0.022 0.000 2.281 149 K HA 0.480 4.800 4.320 -0.001 0.000 0.242 149 K C -0.766 175.821 176.600 -0.021 0.000 0.971 149 K CA -1.003 55.273 56.287 -0.018 0.000 0.834 149 K CB 1.939 34.426 32.500 -0.022 0.000 1.181 149 K HN 0.191 nan 8.250 nan 0.000 0.435 150 V N 1.615 121.521 119.914 -0.013 0.000 2.557 150 V HA 0.145 4.265 4.120 -0.001 0.000 0.301 150 V C 1.496 177.574 176.094 -0.028 0.000 1.026 150 V CA 2.010 64.303 62.300 -0.012 0.000 1.137 150 V CB -0.095 31.727 31.823 -0.002 0.000 0.917 150 V HN 1.086 nan 8.190 nan 0.000 0.484 151 G N 3.929 112.703 108.800 -0.044 0.000 2.259 151 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 151 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 151 G C 0.013 174.854 174.900 -0.097 0.000 1.001 151 G CA -0.036 45.023 45.100 -0.068 0.000 0.627 151 G HN 0.634 nan 8.290 nan 0.000 0.501 152 D N 0.388 120.742 120.400 -0.078 0.000 2.357 152 D HA 0.514 5.154 4.640 -0.001 0.000 0.242 152 D C 0.331 176.554 176.300 -0.128 0.000 1.153 152 D CA 0.230 54.179 54.000 -0.084 0.000 0.918 152 D CB 1.884 42.648 40.800 -0.060 0.000 1.181 152 D HN 0.217 nan 8.370 nan 0.000 0.435 153 V N 1.883 121.719 119.914 -0.130 0.000 2.604 153 V HA 0.345 4.464 4.120 -0.001 0.000 0.305 153 V C -0.025 176.007 176.094 -0.104 0.000 1.043 153 V CA -0.792 61.411 62.300 -0.161 0.000 0.888 153 V CB 1.788 33.477 31.823 -0.223 0.000 0.995 153 V HN 0.283 nan 8.190 nan 0.000 0.429 154 L N 3.879 125.038 121.223 -0.108 0.000 2.295 154 L HA 0.754 5.093 4.340 -0.001 0.000 0.285 154 L C 0.375 177.183 176.870 -0.102 0.000 1.035 154 L CA -0.543 54.207 54.840 -0.149 0.000 0.806 154 L CB 1.612 43.517 42.059 -0.256 0.000 1.214 154 L HN 0.720 nan 8.230 nan 0.000 0.426 155 A N 4.029 126.761 122.820 -0.147 0.000 2.276 155 A HA 0.650 4.969 4.320 -0.001 0.000 0.300 155 A C -0.253 177.255 177.584 -0.126 0.000 1.235 155 A CA -0.477 51.484 52.037 -0.126 0.000 0.867 155 A CB 0.755 19.520 19.000 -0.393 0.000 1.137 155 A HN 0.558 nan 8.150 nan 0.000 0.527 156 V N 0.725 120.616 119.914 -0.039 0.000 2.864 156 V HA 0.845 4.965 4.120 -0.001 0.000 0.314 156 V C 0.109 176.218 176.094 0.026 0.000 1.073 156 V CA -0.536 61.747 62.300 -0.028 0.000 0.956 156 V CB 1.643 33.463 31.823 -0.005 0.000 1.023 156 V HN 0.888 nan 8.190 nan 0.000 0.435 157 S N 1.667 117.382 115.700 0.026 0.000 2.475 157 S HA 0.420 4.889 4.470 -0.001 0.000 0.281 157 S C 0.758 175.390 174.600 0.053 0.000 1.198 157 S CA -0.213 58.011 58.200 0.040 0.000 1.063 157 S CB 1.279 64.495 63.200 0.027 0.000 0.972 157 S HN 0.803 nan 8.310 nan 0.000 0.486 158 V N 7.168 127.115 119.914 0.054 0.000 2.358 158 V HA -0.024 4.096 4.120 -0.001 0.000 0.246 158 V C -0.593 175.525 176.094 0.039 0.000 1.047 158 V CA 1.328 63.658 62.300 0.051 0.000 1.035 158 V CB -1.624 30.227 31.823 0.046 0.000 0.658 158 V HN 0.712 nan 8.190 nan 0.000 0.452 159 P HA -0.061 nan 4.420 nan 0.000 0.219 159 P C -0.123 177.192 177.300 0.026 0.000 1.146 159 P CA 1.618 64.732 63.100 0.022 0.000 0.808 159 P CB -0.100 31.611 31.700 0.018 0.000 0.779 163 I N 3.124 123.655 120.570 -0.065 0.000 2.452 163 I HA 0.113 4.283 4.170 -0.001 0.000 0.287 163 I C 0.991 177.033 176.117 -0.124 0.000 1.079 163 I CA 0.130 61.341 61.300 -0.150 0.000 1.387 163 I CB 1.582 39.445 38.000 -0.228 0.000 1.404 163 I HN 0.752 nan 8.210 nan 0.000 0.522 164 S N 4.791 120.398 115.700 -0.154 0.000 2.499 164 S HA 0.204 4.673 4.470 -0.001 0.000 0.225 164 S C 0.542 175.015 174.600 -0.212 0.000 1.050 164 S CA 0.313 58.416 58.200 -0.162 0.000 0.928 164 S CB 0.309 63.407 63.200 -0.171 0.000 0.803 164 S HN 0.625 nan 8.310 nan 0.000 0.506 165 E N 0.221 120.254 120.200 -0.278 0.000 2.390 165 E HA 0.428 4.778 4.350 -0.001 0.000 0.277 165 E C -1.528 174.950 176.600 -0.203 0.000 0.939 165 E CA -0.493 55.741 56.400 -0.276 0.000 0.769 165 E CB 1.998 31.389 29.700 -0.516 0.000 1.251 165 E HN 0.280 nan 8.360 nan 0.000 0.450 166 I N 2.277 122.770 120.570 -0.129 0.000 2.378 166 I HA 0.372 4.541 4.170 -0.001 0.000 0.291 166 I C -0.016 176.077 176.117 -0.039 0.000 0.992 166 I CA -0.569 60.677 61.300 -0.091 0.000 1.154 166 I CB 1.119 39.075 38.000 -0.073 0.000 1.315 166 I HN 0.260 nan 8.210 nan 0.000 0.448 167 I N 6.828 127.389 120.570 -0.015 0.000 2.297 167 I HA 0.282 4.452 4.170 -0.001 0.000 0.291 167 I C 0.359 176.480 176.117 0.007 0.000 1.033 167 I CA -0.805 60.519 61.300 0.041 0.000 1.253 167 I CB 0.354 38.420 38.000 0.110 0.000 1.396 167 I HN 0.458 nan 8.210 nan 0.000 0.476 171 P HA 0.144 nan 4.420 nan 0.000 0.266 171 P C 0.622 177.904 177.300 -0.030 0.000 1.195 171 P CA 2.174 65.235 63.100 -0.065 0.000 0.768 171 P CB 0.402 32.064 31.700 -0.063 0.000 0.838 172 G N 1.125 109.914 108.800 -0.019 0.000 2.213 172 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.236 172 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.236 172 G C 0.320 175.241 174.900 0.034 0.000 0.991 172 G CA -0.361 44.744 45.100 0.009 0.000 0.629 172 G HN 0.537 nan 8.290 nan 0.000 0.517 173 N N 0.369 119.091 118.700 0.038 0.000 2.489 173 N HA 0.574 5.314 4.740 -0.001 0.000 0.284 173 N C -0.130 175.449 175.510 0.115 0.000 1.158 173 N CA -0.362 52.732 53.050 0.073 0.000 0.965 173 N CB 1.456 39.983 38.487 0.066 0.000 1.195 173 N HN 0.495 nan 8.380 nan 0.000 0.506 174 K N 0.257 120.746 120.400 0.149 0.000 2.123 174 K HA 0.767 5.087 4.320 -0.001 0.000 0.259 174 K C -1.236 175.514 176.600 0.250 0.000 0.960 174 K CA -0.606 55.800 56.287 0.200 0.000 0.872 174 K CB 0.982 33.584 32.500 0.170 0.000 1.079 174 K HN 0.619 nan 8.250 nan 0.000 0.440 175 A N 2.768 125.775 122.820 0.312 0.000 2.527 175 A HA 0.471 4.790 4.320 -0.001 0.000 0.293 175 A C -2.119 175.653 177.584 0.312 0.000 1.117 175 A CA -0.686 51.559 52.037 0.347 0.000 0.723 175 A CB 0.927 20.176 19.000 0.415 0.000 1.313 175 A HN 0.757 nan 8.150 nan 0.000 0.411 176 Y N 1.191 121.615 120.300 0.207 0.000 2.429 176 Y HA 0.636 5.186 4.550 -0.000 0.000 0.342 176 Y C -0.772 175.162 175.900 0.056 0.000 1.004 176 Y CA -1.095 57.075 58.100 0.117 0.000 1.075 176 Y CB 1.211 39.766 38.460 0.158 0.000 1.214 176 Y HN 0.484 nan 8.280 nan 0.000 0.455 177 I N 5.410 125.652 120.570 -0.546 0.000 2.315 177 I HA 0.127 4.297 4.170 -0.001 0.000 0.291 177 I C 1.029 176.744 176.117 -0.671 0.000 1.006 177 I CA -0.227 60.819 61.300 -0.423 0.000 1.265 177 I CB 1.031 38.834 38.000 -0.328 0.000 1.387 177 I HN 0.871 nan 8.210 nan 0.000 0.475 178 T N 1.914 116.176 114.554 -0.487 0.000 3.060 178 T HA 0.576 4.926 4.350 -0.001 0.000 0.249 178 T C 0.538 174.627 174.700 -1.018 0.000 1.079 178 T CA 0.116 61.708 62.100 -0.848 0.000 1.013 178 T CB 0.429 68.926 68.868 -0.618 0.000 0.975 178 T HN 0.684 nan 8.240 nan 0.000 0.518 179 A N -0.616 121.762 122.820 -0.736 0.000 2.564 179 A HA 0.809 5.128 4.320 -0.001 0.000 0.291 179 A C 0.376 177.475 177.584 -0.808 0.000 1.102 179 A CA -0.217 51.345 52.037 -0.791 0.000 0.660 179 A CB 0.652 19.161 19.000 -0.818 0.000 1.283 179 A HN 1.436 nan 8.150 nan 0.000 0.430 180 G N -0.348 108.089 108.800 -0.605 0.000 2.642 180 G HA2 0.101 4.060 3.960 -0.001 0.000 0.231 180 G HA3 0.101 4.060 3.960 -0.001 0.000 0.231 180 G C 1.028 175.785 174.900 -0.240 0.000 1.338 180 G CA 0.743 45.641 45.100 -0.337 0.000 0.883 180 G HN 2.317 nan 8.290 nan 0.000 0.570 181 S N -1.650 113.951 115.700 -0.166 0.000 2.489 181 S HA 0.042 4.512 4.470 -0.001 0.000 0.228 181 S C 1.442 175.771 174.600 -0.452 0.000 0.995 181 S CA 1.798 59.834 58.200 -0.273 0.000 0.934 181 S CB -0.064 62.979 63.200 -0.263 0.000 0.771 181 S HN 0.802 nan 8.310 nan 0.000 0.522 182 H N 0.478 119.376 119.070 -0.286 0.000 2.519 182 H HA 0.481 5.036 4.556 -0.001 0.000 0.289 182 H C 0.397 175.465 175.328 -0.434 0.000 1.040 182 H CA -0.174 55.610 56.048 -0.440 0.000 1.165 182 H CB 0.221 29.582 29.762 -0.669 0.000 1.462 182 H HN 0.250 nan 8.280 nan 0.000 0.555 183 V N 1.550 121.268 119.914 -0.326 0.000 2.814 183 V HA -0.137 3.983 4.120 -0.001 0.000 0.307 183 V C 0.940 176.800 176.094 -0.390 0.000 1.089 183 V CA 0.786 62.837 62.300 -0.415 0.000 1.212 183 V CB 0.123 31.702 31.823 -0.407 0.000 0.912 183 V HN 0.938 nan 8.190 nan 0.000 0.497 184 N N 2.561 120.918 118.700 -0.572 0.000 2.850 184 N HA -0.175 4.565 4.740 -0.001 0.000 0.249 184 N C -0.083 175.236 175.510 -0.318 0.000 1.060 184 N CA 1.780 54.580 53.050 -0.416 0.000 0.825 184 N CB -1.046 37.413 38.487 -0.048 0.000 1.132 184 N HN 0.917 nan 8.380 nan 0.000 0.564 185 Q N -0.631 118.916 119.800 -0.422 0.000 2.204 185 Q HA 0.636 4.975 4.340 -0.001 0.000 0.254 185 Q C 0.242 176.108 176.000 -0.224 0.000 0.981 185 Q CA -0.194 55.449 55.803 -0.267 0.000 0.897 185 Q CB 1.496 30.027 28.738 -0.344 0.000 1.273 185 Q HN 0.420 nan 8.270 nan 0.000 0.464 186 T N -2.564 111.959 114.554 -0.052 0.000 2.916 186 T HA 0.905 5.255 4.350 -0.001 0.000 0.292 186 T C -0.162 174.552 174.700 0.023 0.000 1.064 186 T CA -0.603 61.518 62.100 0.034 0.000 1.011 186 T CB 1.994 70.956 68.868 0.156 0.000 1.152 186 T HN 0.774 nan 8.240 nan 0.000 0.510 187 G N -0.294 108.517 108.800 0.020 0.000 2.559 187 G HA2 0.552 4.511 3.960 -0.001 0.000 0.291 187 G HA3 0.552 4.511 3.960 -0.001 0.000 0.291 187 G C -1.433 173.645 174.900 0.298 0.000 1.424 187 G CA -0.755 44.395 45.100 0.083 0.000 0.786 187 G HN 0.811 nan 8.290 nan 0.000 0.485 188 T N 1.027 115.784 114.554 0.339 0.000 2.797 188 T HA 0.494 4.843 4.350 -0.001 0.000 0.279 188 T C 0.480 175.297 174.700 0.196 0.000 0.991 188 T CA -0.157 62.091 62.100 0.248 0.000 0.979 188 T CB 0.964 69.912 68.868 0.133 0.000 0.943 188 T HN 0.406 nan 8.240 nan 0.000 0.444 189 I N 3.035 123.620 120.570 0.024 0.000 2.618 189 I HA 0.033 4.203 4.170 -0.001 0.000 0.284 189 I C 1.566 177.577 176.117 -0.176 0.000 1.146 189 I CA 0.144 61.265 61.300 -0.298 0.000 1.425 189 I CB 1.143 38.958 38.000 -0.309 0.000 1.383 189 I HN 0.778 nan 8.210 nan 0.000 0.562 190 S N 5.093 120.661 115.700 -0.219 0.000 2.499 190 S HA 0.137 4.606 4.470 -0.001 0.000 0.225 190 S C 0.308 174.830 174.600 -0.131 0.000 1.050 190 S CA -0.177 57.947 58.200 -0.126 0.000 0.928 190 S CB 0.243 63.388 63.200 -0.092 0.000 0.803 190 S HN 0.751 nan 8.310 nan 0.000 0.506 191 K N -0.166 120.142 120.400 -0.152 0.000 2.587 191 K HA 0.633 4.952 4.320 -0.001 0.000 0.276 191 K C -2.137 174.422 176.600 -0.069 0.000 0.956 191 K CA -0.929 55.289 56.287 -0.115 0.000 0.857 191 K CB 1.063 33.471 32.500 -0.153 0.000 1.431 191 K HN 0.180 nan 8.250 nan 0.000 0.420 192 I N 1.751 122.286 120.570 -0.058 0.000 2.498 192 I HA 0.295 4.465 4.170 -0.001 0.000 0.290 192 I C -0.913 175.195 176.117 -0.014 0.000 1.032 192 I CA -0.748 60.525 61.300 -0.044 0.000 1.073 192 I CB 2.295 40.247 38.000 -0.081 0.000 1.251 192 I HN 0.630 nan 8.210 nan 0.000 0.426 193 E N 5.026 125.236 120.200 0.017 0.000 2.158 193 E HA 0.740 5.090 4.350 -0.001 0.000 0.271 193 E C -0.955 175.640 176.600 -0.008 0.000 0.911 193 E CA -0.744 55.664 56.400 0.014 0.000 0.767 193 E CB 2.446 32.184 29.700 0.063 0.000 1.120 193 E HN 0.652 nan 8.360 nan 0.000 0.405 194 A N 3.356 126.168 122.820 -0.014 0.000 2.393 194 A HA 0.667 4.987 4.320 -0.001 0.000 0.306 194 A C -0.857 176.718 177.584 -0.014 0.000 1.050 194 A CA -0.671 51.355 52.037 -0.019 0.000 0.724 194 A CB 1.467 20.454 19.000 -0.023 0.000 1.248 194 A HN 0.517 nan 8.150 nan 0.000 0.424 195 K N 0.946 121.337 120.400 -0.014 0.000 2.466 195 K HA 0.550 4.870 4.320 -0.001 0.000 0.260 195 K C -0.800 175.793 176.600 -0.011 0.000 1.011 195 K CA -0.465 55.815 56.287 -0.011 0.000 0.871 195 K CB 1.780 34.276 32.500 -0.008 0.000 1.404 195 K HN 0.706 nan 8.250 nan 0.000 0.450 196 E N 0.376 120.570 120.200 -0.009 0.000 2.249 196 E HA 0.462 4.812 4.350 -0.001 0.000 0.280 196 E C -0.913 175.682 176.600 -0.007 0.000 1.016 196 E CA 0.147 56.542 56.400 -0.008 0.000 0.830 196 E CB 0.901 30.597 29.700 -0.007 0.000 1.081 196 E HN 0.804 nan 8.360 nan 0.000 0.395 197 G N 3.155 111.951 108.800 -0.007 0.000 3.421 197 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.656 197 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.656 197 G C -0.127 174.769 174.900 -0.007 0.000 1.007 197 G CA -0.305 44.791 45.100 -0.006 0.000 0.811 197 G HN 0.853 nan 8.290 nan 0.000 0.433 202 L N 2.099 123.277 121.223 -0.075 0.000 2.317 202 L HA 0.796 5.135 4.340 -0.001 0.000 0.281 202 L C -0.728 176.025 176.870 -0.194 0.000 1.024 202 L CA -1.105 53.642 54.840 -0.155 0.000 0.810 202 L CB 2.068 43.997 42.059 -0.217 0.000 1.240 202 L HN 0.406 nan 8.230 nan 0.000 0.427 203 V N 1.908 121.664 119.914 -0.264 0.000 2.398 203 V HA 0.314 4.433 4.120 -0.001 0.000 0.286 203 V C -0.520 175.213 176.094 -0.601 0.000 1.026 203 V CA -0.656 61.428 62.300 -0.361 0.000 0.868 203 V CB 1.270 32.893 31.823 -0.334 0.000 0.982 203 V HN 0.609 nan 8.190 nan 0.000 0.443 204 H N 3.854 122.620 119.070 -0.507 0.000 2.479 204 H HA 0.691 5.246 4.556 -0.001 0.000 0.335 204 H C -1.000 173.868 175.328 -0.767 0.000 1.142 204 H CA -0.243 55.523 56.048 -0.469 0.000 1.234 204 H CB 1.300 30.905 29.762 -0.261 0.000 1.503 204 H HN 0.514 nan 8.280 nan 0.000 0.510 205 F N 0.307 120.047 119.950 -0.350 0.000 2.532 205 F HA 0.189 4.716 4.527 -0.001 0.000 0.321 205 F C 1.459 177.132 175.800 -0.213 0.000 1.089 205 F CA -0.677 57.094 58.000 -0.382 0.000 0.926 205 F CB 1.911 40.420 39.000 -0.818 0.000 1.168 205 F HN 0.575 nan 8.300 nan 0.000 0.459 206 Q N 0.612 120.445 119.800 0.055 0.000 2.173 206 Q HA -0.246 4.094 4.340 -0.001 0.000 0.208 206 Q C 1.073 177.117 176.000 0.075 0.000 0.989 206 Q CA 2.023 57.856 55.803 0.050 0.000 0.872 206 Q CB -0.127 28.645 28.738 0.057 0.000 0.909 206 Q HN 0.639 nan 8.270 nan 0.000 0.420 207 E N -0.730 119.538 120.200 0.113 0.000 2.515 207 E HA -0.005 4.345 4.350 -0.001 0.000 0.201 207 E C 0.754 177.469 176.600 0.192 0.000 1.071 207 E CA 0.733 57.228 56.400 0.160 0.000 0.880 207 E CB -0.066 29.777 29.700 0.239 0.000 0.828 207 E HN 0.509 nan 8.360 nan 0.000 0.540 208 G N 0.093 108.971 108.800 0.130 0.000 2.165 208 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.226 208 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.226 208 G C -0.154 174.880 174.900 0.224 0.000 1.035 208 G CA 0.146 45.334 45.100 0.145 0.000 0.744 208 G HN 0.298 nan 8.290 nan 0.000 0.501 209 F N -0.969 119.007 119.950 0.043 0.000 2.692 209 F HA 0.907 5.434 4.527 -0.001 0.000 0.320 209 F C -0.184 175.632 175.800 0.026 0.000 1.123 209 F CA -1.085 56.875 58.000 -0.067 0.000 0.961 209 F CB 1.238 39.958 39.000 -0.466 0.000 1.383 209 F HN 0.730 nan 8.300 nan 0.000 0.483 210 S N -0.078 115.628 115.700 0.011 0.000 2.588 210 S HA 0.913 5.383 4.470 -0.001 0.000 0.275 210 S C -0.973 173.681 174.600 0.089 0.000 1.130 210 S CA -0.007 58.118 58.200 -0.125 0.000 0.855 210 S CB 1.666 64.565 63.200 -0.501 0.000 1.116 210 S HN 1.495 nan 8.310 nan 0.000 0.472 211 T N -1.275 113.329 114.554 0.083 0.000 2.816 211 T HA 0.658 5.007 4.350 -0.001 0.000 0.299 211 T C 0.054 174.751 174.700 -0.005 0.000 1.230 211 T CA -1.047 61.134 62.100 0.135 0.000 1.007 211 T CB 0.431 69.477 68.868 0.295 0.000 1.289 211 T HN 1.286 nan 8.240 nan 0.000 0.508 212 I N -0.258 120.262 120.570 -0.085 0.000 2.882 212 I HA 0.365 4.534 4.170 -0.001 0.000 0.286 212 I C 1.410 177.433 176.117 -0.156 0.000 1.139 212 I CA -0.833 60.362 61.300 -0.174 0.000 1.379 212 I CB 0.570 38.408 38.000 -0.269 0.000 1.410 212 I HN 0.694 nan 8.210 nan 0.000 0.594 213 K N 1.981 122.311 120.400 -0.116 0.000 2.152 213 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 213 K C 1.221 177.791 176.600 -0.050 0.000 1.048 213 K CA 2.098 58.347 56.287 -0.063 0.000 0.933 213 K CB -0.267 32.199 32.500 -0.057 0.000 0.721 213 K HN 0.714 nan 8.250 nan 0.000 0.447 214 D N -0.202 120.122 120.400 -0.128 0.000 2.221 214 D HA -0.141 4.499 4.640 -0.001 0.000 0.204 214 D C 1.346 177.696 176.300 0.083 0.000 0.982 214 D CA 1.149 55.112 54.000 -0.061 0.000 0.857 214 D CB -0.069 40.657 40.800 -0.124 0.000 0.934 214 D HN 0.279 nan 8.370 nan 0.000 0.475 215 H N -0.805 118.274 119.070 0.015 0.000 2.539 215 H HA 0.250 4.805 4.556 -0.001 0.000 0.269 215 H C -0.057 175.290 175.328 0.031 0.000 0.980 215 H CA -0.168 55.873 56.048 -0.013 0.000 1.152 215 H CB -0.081 29.664 29.762 -0.030 0.000 1.407 215 H HN -0.022 nan 8.280 nan 0.000 0.564 216 V N 2.301 122.332 119.914 0.194 0.000 2.350 216 V HA 0.166 4.286 4.120 -0.001 0.000 0.276 216 V C -0.246 175.984 176.094 0.228 0.000 1.028 216 V CA -0.512 61.927 62.300 0.231 0.000 0.860 216 V CB 0.962 32.927 31.823 0.237 0.000 0.990 216 V HN 0.031 nan 8.190 nan 0.000 0.453 220 G N 1.534 110.464 108.800 0.217 0.000 2.742 220 G HA2 0.666 4.626 3.960 -0.001 0.000 0.296 220 G HA3 0.666 4.626 3.960 -0.001 0.000 0.296 220 G C -1.084 173.906 174.900 0.150 0.000 1.436 220 G CA 0.199 45.398 45.100 0.164 0.000 0.928 220 G HN 0.436 nan 8.290 nan 0.000 0.520 221 S N -0.599 115.189 115.700 0.147 0.000 2.851 221 S HA 0.673 5.143 4.470 -0.001 0.000 0.317 221 S C 1.248 175.903 174.600 0.092 0.000 1.144 221 S CA 0.243 58.513 58.200 0.117 0.000 0.862 221 S CB 1.331 64.606 63.200 0.126 0.000 1.259 221 S HN 0.558 nan 8.310 nan 0.000 0.564 222 S N 0.822 116.567 115.700 0.075 0.000 2.382 222 S HA 0.011 4.481 4.470 -0.001 0.000 0.228 222 S C 2.176 176.818 174.600 0.070 0.000 1.027 222 S CA 1.749 59.985 58.200 0.059 0.000 0.991 222 S CB -0.799 62.429 63.200 0.046 0.000 0.823 222 S HN 0.939 nan 8.310 nan 0.000 0.469 223 K N -0.028 120.433 120.400 0.101 0.000 2.356 223 K HA 0.374 4.694 4.320 -0.001 0.000 0.195 223 K C 0.216 176.943 176.600 0.213 0.000 1.037 223 K CA 0.235 56.596 56.287 0.123 0.000 1.014 223 K CB -0.118 32.446 32.500 0.107 0.000 0.815 223 K HN 0.386 nan 8.250 nan 0.000 0.507 224 F N -0.462 119.512 119.950 0.042 0.000 2.604 224 F HA 0.547 5.073 4.527 -0.001 0.000 0.316 224 F C -1.507 174.341 175.800 0.079 0.000 1.136 224 F CA -0.816 57.216 58.000 0.054 0.000 0.989 224 F CB 2.244 41.276 39.000 0.054 0.000 1.258 224 F HN -0.180 nan 8.300 nan 0.000 0.451 225 S N 5.828 121.041 115.700 -0.811 0.000 2.571 225 S HA 0.291 4.761 4.470 -0.001 0.000 0.284 225 S C 0.020 174.247 174.600 -0.622 0.000 1.128 225 S CA -0.522 57.383 58.200 -0.493 0.000 0.970 225 S CB 1.368 64.454 63.200 -0.190 0.000 1.039 225 S HN 0.710 nan 8.310 nan 0.000 0.485 226 F N 3.504 123.226 119.950 -0.381 0.000 2.216 226 F HA 0.034 4.561 4.527 -0.000 0.000 0.300 226 F C 0.808 176.512 175.800 -0.160 0.000 1.085 226 F CA 1.210 59.090 58.000 -0.199 0.000 1.326 226 F CB 0.093 39.092 39.000 -0.002 0.000 1.027 226 F HN 0.356 nan 8.300 nan 0.000 0.497 227 V N 0.000 119.863 119.914 -0.084 0.000 2.409 227 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 227 V CA 0.000 62.230 62.300 -0.116 0.000 1.235 227 V CB 0.000 31.827 31.823 0.007 0.000 1.184 227 V HN 0.000 nan 8.190 nan 0.000 0.556