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 2o2z_1_B DATA FIRST_RESID 3 DATA SEQUENCE KKNVIVFGGG TGLSVLLRGL KTFPVSITAI VTVADDGGSS GRLRKELDIP DATA SEQUENCE PPGDVRNVLV ALSEVEPLLE QLFQHRFENG XGLSGHSLGN LLLAGXTSIT DATA SEQUENCE GDFARGISEX SKVLNVRGKV LPASNRSIIL HGEXEDGTIV TGESSIPKAG DATA SEQUENCE KKIKRVFLTP KDTKPLREGL EAIRKADVIV IGPGSLYTSV LPNLLVPGIC DATA SEQUENCE EAIKQSTARK VYICNVXTQN GETDGYTASD HLQAIXDHCG VGIVDDILVH DATA SEQUENCE GEPISDTVKA KYAKEKAEPV IVDEHKLKAL GVGTISDYFV LEXDDVLRHN DATA SEQUENCE ASKVSEAILE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.607 176.600 0.012 0.000 0.988 3 K CA 0.000 56.296 56.287 0.015 0.000 0.838 3 K CB 0.000 32.507 32.500 0.012 0.000 1.064 4 K N 1.650 122.059 120.400 0.015 0.000 2.249 4 K HA 0.234 4.554 4.320 0.000 0.000 0.280 4 K C -0.262 176.337 176.600 -0.002 0.000 1.033 4 K CA -0.556 55.736 56.287 0.007 0.000 0.946 4 K CB 0.453 32.958 32.500 0.008 0.000 1.005 4 K HN 0.316 nan 8.250 nan 0.000 0.469 5 N N 1.880 120.575 118.700 -0.008 0.000 2.430 5 N HA 0.140 4.880 4.740 0.000 0.000 0.265 5 N C -1.137 174.356 175.510 -0.027 0.000 1.100 5 N CA -0.150 52.889 53.050 -0.018 0.000 0.961 5 N CB 1.091 39.568 38.487 -0.016 0.000 1.075 5 N HN 0.131 nan 8.380 nan 0.000 0.478 6 V N 3.567 123.456 119.914 -0.041 0.000 2.487 6 V HA 0.463 4.583 4.120 0.000 0.000 0.298 6 V C 0.138 176.179 176.094 -0.089 0.000 1.028 6 V CA -0.899 61.366 62.300 -0.058 0.000 0.860 6 V CB 1.975 33.761 31.823 -0.062 0.000 0.991 6 V HN 0.519 nan 8.190 nan 0.000 0.427 7 I N 5.146 125.647 120.570 -0.114 0.000 2.404 7 I HA 0.713 4.883 4.170 0.000 0.000 0.293 7 I C -1.112 174.849 176.117 -0.261 0.000 0.992 7 I CA -0.497 60.674 61.300 -0.214 0.000 1.149 7 I CB 1.647 39.498 38.000 -0.249 0.000 1.315 7 I HN 0.421 nan 8.210 nan 0.000 0.446 8 V N 7.454 127.176 119.914 -0.321 0.000 2.540 8 V HA 0.444 4.564 4.120 0.000 0.000 0.302 8 V C -0.830 175.067 176.094 -0.329 0.000 1.035 8 V CA -0.523 61.637 62.300 -0.233 0.000 0.873 8 V CB 1.589 33.339 31.823 -0.121 0.000 0.992 8 V HN 0.477 nan 8.190 nan 0.000 0.428 9 F N 2.848 122.794 119.950 -0.006 0.000 2.411 9 F HA 0.868 5.395 4.527 0.000 0.000 0.352 9 F C 0.827 176.632 175.800 0.008 0.000 1.123 9 F CA 0.029 58.032 58.000 0.005 0.000 1.044 9 F CB 1.867 40.872 39.000 0.008 0.000 1.135 9 F HN 0.743 nan 8.300 nan 0.000 0.461 10 G N 0.890 109.795 108.800 0.174 0.000 2.494 10 G HA2 0.518 4.478 3.960 0.000 0.000 0.308 10 G HA3 0.518 4.478 3.960 0.000 0.000 0.308 10 G C -0.498 174.457 174.900 0.092 0.000 1.263 10 G CA -0.045 45.124 45.100 0.115 0.000 0.840 10 G HN 0.855 nan 8.290 nan 0.000 0.479 11 G N -1.215 107.628 108.800 0.071 0.000 2.543 11 G HA2 0.556 4.516 3.960 0.000 0.000 0.202 11 G HA3 0.556 4.516 3.960 0.000 0.000 0.202 11 G C 1.006 175.941 174.900 0.058 0.000 1.897 11 G CA 1.191 46.330 45.100 0.065 0.000 0.726 11 G HN 1.391 nan 8.290 nan 0.000 0.804 12 G N -0.407 108.424 108.800 0.053 0.000 2.568 12 G HA2 0.261 4.221 3.960 0.000 0.000 0.212 12 G HA3 0.261 4.221 3.960 0.000 0.000 0.212 12 G C 1.791 176.720 174.900 0.047 0.000 1.821 12 G CA 2.175 47.305 45.100 0.050 0.000 0.904 12 G HN 0.878 nan 8.290 nan 0.000 0.566 13 T N -1.182 113.399 114.554 0.046 0.000 2.937 13 T HA 0.165 4.515 4.350 0.000 0.000 0.260 13 T C 2.411 177.140 174.700 0.048 0.000 1.051 13 T CA 1.696 63.823 62.100 0.045 0.000 1.141 13 T CB -0.548 68.346 68.868 0.043 0.000 0.879 13 T HN 0.361 nan 8.240 nan 0.000 0.459 14 G N 1.788 110.620 108.800 0.055 0.000 2.446 14 G HA2 -0.106 3.854 3.960 0.000 0.000 0.217 14 G HA3 -0.106 3.854 3.960 0.000 0.000 0.217 14 G C 1.487 176.412 174.900 0.041 0.000 1.168 14 G CA 1.097 46.236 45.100 0.065 0.000 0.771 14 G HN 0.479 nan 8.290 nan 0.000 0.551 15 L N 1.109 122.351 121.223 0.033 0.000 2.046 15 L HA 0.030 4.370 4.340 0.000 0.000 0.208 15 L C 2.907 179.785 176.870 0.013 0.000 1.077 15 L CA 2.317 57.167 54.840 0.016 0.000 0.747 15 L CB -0.801 41.273 42.059 0.024 0.000 0.896 15 L HN 0.175 nan 8.230 nan 0.000 0.432 16 S N -1.100 114.616 115.700 0.025 0.000 2.356 16 S HA -0.162 4.308 4.470 0.000 0.000 0.223 16 S C 1.973 176.588 174.600 0.026 0.000 1.032 16 S CA 1.456 59.671 58.200 0.025 0.000 1.005 16 S CB -0.423 62.797 63.200 0.034 0.000 0.867 16 S HN 0.347 nan 8.310 nan 0.000 0.449 17 V N 1.830 121.765 119.914 0.034 0.000 2.287 17 V HA -0.157 3.963 4.120 0.000 0.000 0.248 17 V C 2.265 178.379 176.094 0.034 0.000 1.053 17 V CA 1.672 63.996 62.300 0.041 0.000 1.027 17 V CB -0.671 31.186 31.823 0.056 0.000 0.646 17 V HN 0.359 nan 8.190 nan 0.000 0.447 18 L N -0.367 120.866 121.223 0.016 0.000 2.017 18 L HA -0.131 4.209 4.340 0.000 0.000 0.208 18 L C 2.203 179.065 176.870 -0.012 0.000 1.073 18 L CA 1.884 56.714 54.840 -0.016 0.000 0.745 18 L CB -0.535 41.486 42.059 -0.065 0.000 0.894 18 L HN 0.199 nan 8.230 nan 0.000 0.432 19 L N -0.865 120.352 121.223 -0.010 0.000 2.131 19 L HA -0.204 4.136 4.340 0.000 0.000 0.210 19 L C 2.762 179.640 176.870 0.014 0.000 1.092 19 L CA 1.280 56.115 54.840 -0.008 0.000 0.759 19 L CB -0.579 41.472 42.059 -0.014 0.000 0.903 19 L HN 0.325 nan 8.230 nan 0.000 0.435 20 R N 0.217 120.730 120.500 0.022 0.000 2.091 20 R HA -0.159 4.181 4.340 0.000 0.000 0.238 20 R C 2.217 178.551 176.300 0.057 0.000 1.136 20 R CA 1.613 57.731 56.100 0.031 0.000 0.959 20 R CB -0.350 29.968 30.300 0.030 0.000 0.856 20 R HN 0.409 nan 8.270 nan 0.000 0.437 21 G N 0.526 109.371 108.800 0.075 0.000 2.395 21 G HA2 -0.211 3.749 3.960 0.000 0.000 0.214 21 G HA3 -0.211 3.749 3.960 0.000 0.000 0.214 21 G C 1.246 176.279 174.900 0.220 0.000 1.177 21 G CA 0.207 45.392 45.100 0.142 0.000 0.794 21 G HN 0.266 nan 8.290 nan 0.000 0.532 22 L N 1.693 122.977 121.223 0.102 0.000 2.127 22 L HA -0.041 4.299 4.340 0.000 0.000 0.211 22 L C 2.897 179.874 176.870 0.178 0.000 1.089 22 L CA 2.267 57.148 54.840 0.069 0.000 0.757 22 L CB -0.334 41.688 42.059 -0.062 0.000 0.899 22 L HN 0.450 nan 8.230 nan 0.000 0.434 23 K N -1.597 118.873 120.400 0.117 0.000 2.283 23 K HA -0.128 4.192 4.320 0.000 0.000 0.202 23 K C 1.603 178.264 176.600 0.101 0.000 1.048 23 K CA 1.571 57.908 56.287 0.084 0.000 0.948 23 K CB -0.857 31.665 32.500 0.037 0.000 0.742 23 K HN 0.488 nan 8.250 nan 0.000 0.458 24 T N -1.649 112.990 114.554 0.141 0.000 3.085 24 T HA 0.060 4.410 4.350 0.000 0.000 0.263 24 T C 0.402 175.075 174.700 -0.044 0.000 1.127 24 T CA -0.241 61.878 62.100 0.031 0.000 1.103 24 T CB -0.343 68.508 68.868 -0.028 0.000 0.921 24 T HN 0.051 nan 8.240 nan 0.000 0.510 25 F N 2.726 122.671 119.950 -0.008 0.000 2.370 25 F HA 0.448 4.975 4.527 0.000 0.000 0.319 25 F C -1.906 173.888 175.800 -0.010 0.000 1.129 25 F CA -2.586 55.410 58.000 -0.007 0.000 1.109 25 F CB 0.500 39.496 39.000 -0.006 0.000 1.262 25 F HN -0.101 nan 8.300 nan 0.000 0.534 26 P HA 0.188 nan 4.420 nan 0.000 0.244 26 P C -1.238 176.113 177.300 0.084 0.000 1.769 26 P CA 0.143 63.292 63.100 0.082 0.000 1.102 26 P CB -0.037 31.696 31.700 0.055 0.000 1.937 27 V N -1.055 118.904 119.914 0.075 0.000 3.012 27 V HA 0.609 4.729 4.120 0.000 0.000 0.307 27 V C -0.407 175.699 176.094 0.020 0.000 1.166 27 V CA -0.925 61.401 62.300 0.044 0.000 0.974 27 V CB 2.059 33.908 31.823 0.044 0.000 1.040 27 V HN 0.080 nan 8.190 nan 0.000 0.428 28 S N 3.659 119.361 115.700 0.002 0.000 2.422 28 S HA 0.697 5.167 4.470 0.000 0.000 0.308 28 S C -0.287 174.297 174.600 -0.026 0.000 1.097 28 S CA -0.323 57.871 58.200 -0.011 0.000 1.099 28 S CB 0.544 63.736 63.200 -0.013 0.000 0.976 28 S HN 0.642 nan 8.310 nan 0.000 0.471 29 I N 3.041 123.591 120.570 -0.032 0.000 2.353 29 I HA 0.286 4.456 4.170 0.000 0.000 0.293 29 I C 0.124 176.201 176.117 -0.066 0.000 0.992 29 I CA -0.116 61.154 61.300 -0.051 0.000 1.268 29 I CB 1.582 39.557 38.000 -0.043 0.000 1.387 29 I HN 0.401 nan 8.210 nan 0.000 0.478 30 T N 5.731 120.229 114.554 -0.094 0.000 2.792 30 T HA 0.619 4.969 4.350 0.000 0.000 0.280 30 T C -0.363 174.242 174.700 -0.160 0.000 0.990 30 T CA -0.525 61.506 62.100 -0.115 0.000 0.960 30 T CB 1.451 70.245 68.868 -0.123 0.000 0.939 30 T HN 0.636 nan 8.240 nan 0.000 0.439 31 A N 4.114 126.853 122.820 -0.136 0.000 2.303 31 A HA 0.802 5.122 4.320 0.000 0.000 0.320 31 A C -0.418 177.081 177.584 -0.142 0.000 1.192 31 A CA -0.675 51.276 52.037 -0.143 0.000 0.821 31 A CB 0.337 19.286 19.000 -0.085 0.000 1.188 31 A HN 0.876 nan 8.150 nan 0.000 0.492 32 I N 3.300 123.756 120.570 -0.190 0.000 2.355 32 I HA 0.348 4.519 4.170 0.000 0.000 0.288 32 I C -0.801 175.338 176.117 0.036 0.000 0.999 32 I CA -0.725 60.523 61.300 -0.088 0.000 1.163 32 I CB 1.843 39.758 38.000 -0.141 0.000 1.316 32 I HN 0.308 nan 8.210 nan 0.000 0.454 33 V N 4.536 124.488 119.914 0.062 0.000 2.459 33 V HA 0.245 4.365 4.120 0.000 0.000 0.295 33 V C 0.526 176.694 176.094 0.122 0.000 1.029 33 V CA -0.684 61.669 62.300 0.088 0.000 0.874 33 V CB 1.675 33.540 31.823 0.069 0.000 0.985 33 V HN 0.770 nan 8.190 nan 0.000 0.438 34 T N 3.387 118.010 114.554 0.115 0.000 2.946 34 T HA 0.128 4.478 4.350 0.000 0.000 0.312 34 T C 0.506 175.270 174.700 0.107 0.000 1.066 34 T CA 0.498 62.659 62.100 0.101 0.000 1.138 34 T CB 0.585 69.496 68.868 0.072 0.000 1.014 34 T HN 0.990 nan 8.240 nan 0.000 0.544 35 V N 2.578 122.547 119.914 0.092 0.000 2.915 35 V HA 0.701 4.821 4.120 0.000 0.000 0.364 35 V C 1.205 177.306 176.094 0.011 0.000 1.354 35 V CA 0.149 62.492 62.300 0.071 0.000 1.213 35 V CB -0.354 31.527 31.823 0.096 0.000 1.268 35 V HN 0.882 nan 8.190 nan 0.000 0.557 36 A N -0.727 122.097 122.820 0.005 0.000 2.303 36 A HA 0.333 4.653 4.320 0.000 0.000 0.217 36 A C 0.595 178.155 177.584 -0.040 0.000 1.205 36 A CA 0.007 52.026 52.037 -0.031 0.000 0.875 36 A CB -0.136 18.840 19.000 -0.039 0.000 0.910 36 A HN 0.521 nan 8.150 nan 0.000 0.501 37 D N 1.358 121.747 120.400 -0.017 0.000 2.399 37 D HA 0.298 4.938 4.640 0.000 0.000 0.241 37 D C 0.072 176.355 176.300 -0.029 0.000 1.133 37 D CA 0.713 54.703 54.000 -0.017 0.000 0.890 37 D CB 0.869 41.672 40.800 0.006 0.000 1.201 37 D HN 0.454 nan 8.370 nan 0.000 0.432 38 D N -0.573 119.808 120.400 -0.031 0.000 2.594 38 D HA 0.174 4.814 4.640 0.000 0.000 0.256 38 D C 0.577 176.864 176.300 -0.022 0.000 1.393 38 D CA -0.551 53.430 54.000 -0.031 0.000 0.797 38 D CB -0.279 40.495 40.800 -0.044 0.000 1.110 38 D HN 0.303 nan 8.370 nan 0.000 0.495 39 G N -0.729 108.061 108.800 -0.016 0.000 2.491 39 G HA2 0.601 4.561 3.960 0.000 0.000 0.327 39 G HA3 0.601 4.561 3.960 0.000 0.000 0.327 39 G C 0.686 175.580 174.900 -0.010 0.000 1.189 39 G CA 0.043 45.134 45.100 -0.015 0.000 0.956 39 G HN 0.587 nan 8.290 nan 0.000 0.491 40 G N -0.408 108.380 108.800 -0.019 0.000 2.601 40 G HA2 -0.152 3.808 3.960 0.000 0.000 0.261 40 G HA3 -0.152 3.808 3.960 0.000 0.000 0.261 40 G C 1.518 176.402 174.900 -0.026 0.000 1.289 40 G CA 0.913 45.997 45.100 -0.027 0.000 0.920 40 G HN 1.762 nan 8.290 nan 0.000 0.571 41 S N -0.871 114.815 115.700 -0.023 0.000 2.359 41 S HA -0.143 4.327 4.470 0.000 0.000 0.224 41 S C 2.652 177.326 174.600 0.124 0.000 1.035 41 S CA 2.484 60.705 58.200 0.035 0.000 1.018 41 S CB -0.631 62.638 63.200 0.116 0.000 0.876 41 S HN 1.543 nan 8.310 nan 0.000 0.448 42 S N 0.264 116.008 115.700 0.075 0.000 2.372 42 S HA -0.098 4.372 4.470 0.000 0.000 0.227 42 S C 1.937 176.556 174.600 0.031 0.000 1.044 42 S CA 1.776 60.009 58.200 0.054 0.000 1.050 42 S CB -1.236 61.988 63.200 0.039 0.000 0.901 42 S HN 0.771 nan 8.310 nan 0.000 0.447 43 G N 1.554 110.366 108.800 0.019 0.000 2.421 43 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 43 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 43 G C 1.521 176.431 174.900 0.016 0.000 1.171 43 G CA 0.542 45.644 45.100 0.003 0.000 0.775 43 G HN 0.519 nan 8.290 nan 0.000 0.543 44 R N 0.024 120.550 120.500 0.043 0.000 2.081 44 R HA 0.050 4.390 4.340 0.000 0.000 0.235 44 R C 2.617 178.966 176.300 0.081 0.000 1.131 44 R CA 0.938 57.079 56.100 0.068 0.000 0.960 44 R CB -0.655 29.699 30.300 0.090 0.000 0.856 44 R HN 0.342 nan 8.270 nan 0.000 0.436 45 L N 0.490 121.774 121.223 0.101 0.000 2.056 45 L HA -0.126 4.214 4.340 0.000 0.000 0.207 45 L C 2.918 179.777 176.870 -0.018 0.000 1.078 45 L CA 1.193 56.047 54.840 0.024 0.000 0.749 45 L CB -0.514 41.545 42.059 -0.001 0.000 0.901 45 L HN 0.195 nan 8.230 nan 0.000 0.433 46 R N 1.168 121.652 120.500 -0.025 0.000 2.097 46 R HA -0.260 4.080 4.340 0.000 0.000 0.236 46 R C 2.607 178.881 176.300 -0.044 0.000 1.135 46 R CA 2.581 58.647 56.100 -0.057 0.000 0.934 46 R CB -0.298 29.968 30.300 -0.057 0.000 0.846 46 R HN 0.237 nan 8.270 nan 0.000 0.431 47 K N 1.162 121.548 120.400 -0.024 0.000 2.002 47 K HA -0.177 4.143 4.320 0.000 0.000 0.209 47 K C 2.006 178.597 176.600 -0.015 0.000 1.048 47 K CA 1.996 58.272 56.287 -0.017 0.000 0.930 47 K CB -0.853 31.642 32.500 -0.008 0.000 0.714 47 K HN 0.637 nan 8.250 nan 0.000 0.438 48 E N -0.185 120.011 120.200 -0.007 0.000 2.216 48 E HA 0.118 4.468 4.350 0.000 0.000 0.192 48 E C 1.803 178.392 176.600 -0.019 0.000 0.988 48 E CA 0.887 57.282 56.400 -0.007 0.000 0.834 48 E CB 0.110 29.814 29.700 0.006 0.000 0.772 48 E HN 0.477 nan 8.360 nan 0.000 0.479 49 L N 0.052 121.257 121.223 -0.029 0.000 2.693 49 L HA 0.156 4.496 4.340 0.000 0.000 0.235 49 L C 0.029 176.876 176.870 -0.038 0.000 1.127 49 L CA -0.201 54.617 54.840 -0.036 0.000 0.914 49 L CB 0.171 42.203 42.059 -0.045 0.000 1.193 49 L HN 0.035 nan 8.230 nan 0.000 0.502 50 D N 1.795 122.170 120.400 -0.042 0.000 2.699 50 D HA -0.192 4.448 4.640 0.000 0.000 0.239 50 D C -0.258 176.000 176.300 -0.070 0.000 1.136 50 D CA 0.708 54.680 54.000 -0.047 0.000 0.668 50 D CB -0.814 39.968 40.800 -0.030 0.000 1.060 50 D HN 0.544 nan 8.370 nan 0.000 0.429 51 I N -4.765 115.741 120.570 -0.107 0.000 3.108 51 I HA 0.823 4.993 4.170 0.000 0.000 0.312 51 I C -2.450 173.500 176.117 -0.279 0.000 1.095 51 I CA -2.741 58.449 61.300 -0.183 0.000 1.000 51 I CB 2.134 40.032 38.000 -0.171 0.000 1.229 51 I HN -0.301 nan 8.210 nan 0.000 0.454 52 P HA 0.204 nan 4.420 nan 0.000 0.271 52 P C -2.567 174.425 177.300 -0.514 0.000 1.218 52 P CA -1.057 61.705 63.100 -0.565 0.000 0.780 52 P CB -0.227 30.916 31.700 -0.929 0.000 0.901 53 P HA 0.046 nan 4.420 nan 0.000 0.266 53 P C -1.995 175.298 177.300 -0.010 0.000 1.215 53 P CA -1.177 61.862 63.100 -0.102 0.000 0.763 53 P CB 0.020 31.697 31.700 -0.038 0.000 0.806 54 P HA -0.017 nan 4.420 nan 0.000 0.245 54 P C 1.539 178.956 177.300 0.195 0.000 1.206 54 P CA 0.644 63.894 63.100 0.250 0.000 0.781 54 P CB -0.077 31.750 31.700 0.212 0.000 0.994 55 G N 1.350 110.224 108.800 0.123 0.000 2.453 55 G HA2 -0.235 3.725 3.960 0.000 0.000 0.215 55 G HA3 -0.235 3.725 3.960 0.000 0.000 0.215 55 G C 1.226 176.189 174.900 0.106 0.000 1.201 55 G CA 0.864 46.024 45.100 0.100 0.000 0.784 55 G HN 0.139 nan 8.290 nan 0.000 0.545 56 D N 0.141 120.603 120.400 0.103 0.000 2.144 56 D HA -0.088 4.552 4.640 0.000 0.000 0.199 56 D C 2.784 179.145 176.300 0.102 0.000 0.984 56 D CA 0.735 54.791 54.000 0.093 0.000 0.834 56 D CB -0.446 40.406 40.800 0.087 0.000 0.955 56 D HN 0.199 nan 8.370 nan 0.000 0.465 57 V N 1.038 121.032 119.914 0.134 0.000 2.343 57 V HA -0.224 3.896 4.120 0.000 0.000 0.247 57 V C 2.563 178.728 176.094 0.118 0.000 1.051 57 V CA 1.527 63.891 62.300 0.107 0.000 1.036 57 V CB -0.466 31.420 31.823 0.106 0.000 0.654 57 V HN 0.163 nan 8.190 nan 0.000 0.451 58 R N 0.432 121.032 120.500 0.167 0.000 2.083 58 R HA -0.196 4.144 4.340 0.000 0.000 0.237 58 R C 2.236 178.657 176.300 0.202 0.000 1.137 58 R CA 2.038 58.285 56.100 0.246 0.000 0.951 58 R CB -0.344 30.081 30.300 0.209 0.000 0.851 58 R HN 0.531 nan 8.270 nan 0.000 0.434 59 N N 0.185 118.965 118.700 0.135 0.000 2.166 59 N HA -0.132 4.608 4.740 0.000 0.000 0.186 59 N C 1.846 177.394 175.510 0.064 0.000 1.019 59 N CA 1.291 54.400 53.050 0.098 0.000 0.856 59 N CB -0.205 38.328 38.487 0.076 0.000 0.993 59 N HN 0.086 nan 8.380 nan 0.000 0.426 60 V N 1.929 121.875 119.914 0.053 0.000 2.343 60 V HA -0.165 3.955 4.120 0.000 0.000 0.247 60 V C 2.464 178.557 176.094 -0.002 0.000 1.051 60 V CA 1.123 63.436 62.300 0.021 0.000 1.036 60 V CB -0.467 31.364 31.823 0.013 0.000 0.654 60 V HN 0.230 nan 8.190 nan 0.000 0.451 61 L N -0.565 120.658 121.223 0.001 0.000 2.042 61 L HA -0.169 4.171 4.340 0.000 0.000 0.210 61 L C 2.468 179.273 176.870 -0.109 0.000 1.076 61 L CA 1.233 56.036 54.840 -0.061 0.000 0.749 61 L CB -0.604 41.416 42.059 -0.065 0.000 0.893 61 L HN 0.206 nan 8.230 nan 0.000 0.432 62 V N -0.044 119.834 119.914 -0.060 0.000 2.358 62 V HA -0.269 3.851 4.120 0.000 0.000 0.246 62 V C 2.750 178.822 176.094 -0.038 0.000 1.047 62 V CA 1.693 63.954 62.300 -0.066 0.000 1.035 62 V CB -0.826 31.018 31.823 0.036 0.000 0.658 62 V HN 0.484 nan 8.190 nan 0.000 0.452 63 A N -0.413 122.401 122.820 -0.010 0.000 1.948 63 A HA -0.175 4.145 4.320 0.000 0.000 0.220 63 A C 2.107 179.679 177.584 -0.019 0.000 1.177 63 A CA 1.871 53.904 52.037 -0.005 0.000 0.636 63 A CB -0.464 18.540 19.000 0.005 0.000 0.815 63 A HN 0.543 nan 8.150 nan 0.000 0.449 64 L N 0.372 121.573 121.223 -0.037 0.000 2.585 64 L HA 0.060 4.400 4.340 0.000 0.000 0.226 64 L C 1.198 178.033 176.870 -0.057 0.000 1.113 64 L CA 0.188 55.003 54.840 -0.041 0.000 0.876 64 L CB -0.175 41.857 42.059 -0.044 0.000 1.072 64 L HN 0.453 nan 8.230 nan 0.000 0.468 65 S N 0.087 115.739 115.700 -0.081 0.000 2.584 65 S HA 0.143 4.613 4.470 0.000 0.000 0.270 65 S C 0.212 174.771 174.600 -0.069 0.000 1.346 65 S CA -0.396 57.743 58.200 -0.102 0.000 1.018 65 S CB 1.001 64.109 63.200 -0.154 0.000 0.899 65 S HN 0.105 nan 8.310 nan 0.000 0.542 66 E N 1.084 121.243 120.200 -0.068 0.000 3.132 66 E HA 0.407 4.757 4.350 0.000 0.000 0.241 66 E C -0.551 176.020 176.600 -0.048 0.000 1.196 66 E CA -0.468 55.903 56.400 -0.048 0.000 0.869 66 E CB 0.941 30.617 29.700 -0.039 0.000 1.387 66 E HN 0.629 nan 8.360 nan 0.000 0.393 67 V N -2.126 117.759 119.914 -0.049 0.000 3.158 67 V HA 0.552 4.672 4.120 0.000 0.000 0.311 67 V C 0.227 176.305 176.094 -0.026 0.000 1.181 67 V CA -1.409 60.866 62.300 -0.041 0.000 1.054 67 V CB 1.808 33.598 31.823 -0.056 0.000 1.085 67 V HN 0.136 nan 8.190 nan 0.000 0.446 68 E N 1.774 121.964 120.200 -0.017 0.000 2.413 68 E HA 0.168 4.518 4.350 0.000 0.000 0.263 68 E C -1.863 174.735 176.600 -0.004 0.000 1.015 68 E CA -0.874 55.520 56.400 -0.009 0.000 0.916 68 E CB 0.819 30.516 29.700 -0.006 0.000 0.947 68 E HN 0.567 nan 8.360 nan 0.000 0.440 69 P HA -0.226 nan 4.420 nan 0.000 0.217 69 P C 1.060 178.367 177.300 0.012 0.000 1.148 69 P CA 0.876 63.979 63.100 0.005 0.000 0.834 69 P CB 0.179 31.881 31.700 0.004 0.000 0.783 70 L N -1.220 120.008 121.223 0.009 0.000 2.046 70 L HA -0.130 4.210 4.340 0.000 0.000 0.208 70 L C 2.232 179.116 176.870 0.024 0.000 1.077 70 L CA 1.706 56.553 54.840 0.011 0.000 0.747 70 L CB -1.094 40.968 42.059 0.004 0.000 0.896 70 L HN -0.101 nan 8.230 nan 0.000 0.432 71 L N -1.149 120.089 121.223 0.025 0.000 2.141 71 L HA -0.190 4.150 4.340 0.000 0.000 0.209 71 L C 2.451 179.366 176.870 0.075 0.000 1.094 71 L CA 1.289 56.157 54.840 0.047 0.000 0.763 71 L CB -0.616 41.458 42.059 0.024 0.000 0.908 71 L HN 0.393 nan 8.230 nan 0.000 0.437 72 E N 0.268 120.494 120.200 0.044 0.000 2.072 72 E HA -0.243 4.107 4.350 0.000 0.000 0.191 72 E C 2.216 178.879 176.600 0.106 0.000 0.985 72 E CA 1.106 57.541 56.400 0.058 0.000 0.801 72 E CB 0.116 29.828 29.700 0.021 0.000 0.750 72 E HN 0.513 nan 8.360 nan 0.000 0.452 73 Q N 0.030 119.874 119.800 0.073 0.000 2.119 73 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 73 Q C 2.261 178.316 176.000 0.091 0.000 0.972 73 Q CA 0.923 56.769 55.803 0.072 0.000 0.847 73 Q CB -0.076 28.688 28.738 0.042 0.000 0.903 73 Q HN 0.240 nan 8.270 nan 0.000 0.433 74 L N -0.191 121.082 121.223 0.084 0.000 2.017 74 L HA -0.159 4.181 4.340 0.000 0.000 0.208 74 L C 1.933 178.873 176.870 0.117 0.000 1.073 74 L CA 1.675 56.553 54.840 0.064 0.000 0.745 74 L CB -0.504 41.590 42.059 0.059 0.000 0.894 74 L HN 0.130 nan 8.230 nan 0.000 0.432 75 F N -0.495 119.467 119.950 0.020 0.000 2.234 75 F HA -0.168 4.359 4.527 0.000 0.000 0.299 75 F C 2.250 178.070 175.800 0.033 0.000 1.087 75 F CA 1.314 59.332 58.000 0.029 0.000 1.340 75 F CB 0.040 39.052 39.000 0.021 0.000 1.031 75 F HN 0.234 nan 8.300 nan 0.000 0.500 76 Q N -1.069 118.835 119.800 0.173 0.000 2.319 76 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 76 Q C -0.111 175.898 176.000 0.015 0.000 0.896 76 Q CA 0.038 55.894 55.803 0.088 0.000 0.942 76 Q CB -0.618 28.179 28.738 0.098 0.000 1.083 76 Q HN 0.410 nan 8.270 nan 0.000 0.510 77 H N 1.379 120.388 119.070 -0.101 0.000 2.928 77 H HA 0.118 4.674 4.556 0.000 0.000 0.338 77 H C -0.414 174.758 175.328 -0.259 0.000 1.047 77 H CA 0.669 56.597 56.048 -0.200 0.000 1.435 77 H CB 0.370 29.959 29.762 -0.288 0.000 1.428 77 H HN -0.135 nan 8.280 nan 0.000 0.590 78 R N 5.040 125.024 120.500 -0.861 0.000 2.439 78 R HA 0.247 4.587 4.340 0.000 0.000 0.310 78 R C -1.057 174.817 176.300 -0.710 0.000 0.955 78 R CA -0.750 55.010 56.100 -0.568 0.000 0.853 78 R CB 0.484 30.624 30.300 -0.267 0.000 1.171 78 R HN 0.445 nan 8.270 nan 0.000 0.449 79 F N 2.361 122.146 119.950 -0.274 0.000 2.495 79 F HA 0.163 4.690 4.527 0.000 0.000 0.365 79 F C 1.683 177.430 175.800 -0.088 0.000 1.090 79 F CA 0.804 58.733 58.000 -0.119 0.000 1.235 79 F CB 1.323 40.336 39.000 0.020 0.000 1.119 79 F HN 0.776 nan 8.300 nan 0.000 0.562 80 E N 2.066 122.335 120.200 0.114 0.000 2.460 80 E HA 0.165 4.515 4.350 0.000 0.000 0.200 80 E C -0.192 176.452 176.600 0.073 0.000 1.011 80 E CA 0.279 56.712 56.400 0.056 0.000 0.912 80 E CB -0.506 29.207 29.700 0.021 0.000 0.953 80 E HN 0.769 nan 8.360 nan 0.000 0.494 81 N N -2.011 116.760 118.700 0.118 0.000 2.629 81 N HA 0.713 5.453 4.740 0.000 0.000 0.279 81 N C 0.225 175.768 175.510 0.054 0.000 1.344 81 N CA -0.064 53.030 53.050 0.074 0.000 0.789 81 N CB 2.208 40.734 38.487 0.067 0.000 1.508 81 N HN 0.528 nan 8.380 nan 0.000 0.516 85 L N 2.172 123.407 121.223 0.020 0.000 2.270 85 L HA 0.497 4.837 4.340 0.000 0.000 0.210 85 L C 1.481 178.407 176.870 0.093 0.000 1.104 85 L CA 1.121 55.980 54.840 0.032 0.000 0.804 85 L CB -0.090 41.843 42.059 -0.210 0.000 0.937 85 L HN 0.256 nan 8.230 nan 0.000 0.450 86 S N -0.703 115.015 115.700 0.031 0.000 2.549 86 S HA 0.383 4.853 4.470 0.000 0.000 0.286 86 S C 1.285 175.850 174.600 -0.058 0.000 1.314 86 S CA 0.569 58.787 58.200 0.031 0.000 1.062 86 S CB 0.164 63.370 63.200 0.009 0.000 0.865 86 S HN 0.782 nan 8.310 nan 0.000 0.498 87 G N 3.770 112.553 108.800 -0.029 0.000 2.258 87 G HA2 -0.181 3.779 3.960 0.000 0.000 0.233 87 G HA3 -0.181 3.779 3.960 0.000 0.000 0.233 87 G C 0.133 174.978 174.900 -0.093 0.000 1.006 87 G CA 0.066 45.103 45.100 -0.105 0.000 0.620 87 G HN 0.781 nan 8.290 nan 0.000 0.511 88 H N 1.088 120.210 119.070 0.088 0.000 2.629 88 H HA 0.543 5.099 4.556 0.000 0.000 0.357 88 H C 0.559 175.956 175.328 0.115 0.000 1.121 88 H CA 0.837 56.945 56.048 0.100 0.000 1.406 88 H CB 1.513 31.344 29.762 0.115 0.000 1.456 88 H HN 0.312 nan 8.280 nan 0.000 0.579 89 S N 2.472 118.293 115.700 0.202 0.000 2.499 89 S HA 0.067 4.537 4.470 0.000 0.000 0.279 89 S C 1.265 175.900 174.600 0.057 0.000 1.219 89 S CA -0.859 57.375 58.200 0.055 0.000 1.062 89 S CB 0.605 63.812 63.200 0.011 0.000 0.978 89 S HN 0.489 nan 8.310 nan 0.000 0.489 90 L N 6.229 127.452 121.223 0.000 0.000 2.083 90 L HA 0.187 4.527 4.340 0.000 0.000 0.209 90 L C 2.262 179.006 176.870 -0.210 0.000 1.083 90 L CA 2.517 57.370 54.840 0.022 0.000 0.752 90 L CB -1.284 40.783 42.059 0.015 0.000 0.899 90 L HN 0.917 nan 8.230 nan 0.000 0.433 91 G N -0.794 107.746 108.800 -0.433 0.000 2.442 91 G HA2 -0.321 3.639 3.960 0.000 0.000 0.219 91 G HA3 -0.321 3.639 3.960 0.000 0.000 0.219 91 G C 1.428 176.063 174.900 -0.441 0.000 1.141 91 G CA 0.865 45.386 45.100 -0.964 0.000 0.763 91 G HN 0.453 nan 8.290 nan 0.000 0.554 92 N N 0.574 119.174 118.700 -0.167 0.000 2.084 92 N HA -0.048 4.692 4.740 0.000 0.000 0.190 92 N C 2.258 177.739 175.510 -0.048 0.000 1.030 92 N CA 0.746 53.773 53.050 -0.038 0.000 0.849 92 N CB -0.469 38.034 38.487 0.026 0.000 1.012 92 N HN 0.312 nan 8.380 nan 0.000 0.423 93 L N 0.336 121.518 121.223 -0.069 0.000 2.083 93 L HA -0.094 4.246 4.340 0.000 0.000 0.209 93 L C 2.225 179.066 176.870 -0.049 0.000 1.083 93 L CA 0.666 55.468 54.840 -0.065 0.000 0.752 93 L CB -0.429 41.609 42.059 -0.034 0.000 0.899 93 L HN 0.145 nan 8.230 nan 0.000 0.433 94 L N -0.490 120.680 121.223 -0.089 0.000 1.989 94 L HA -0.263 4.077 4.340 0.000 0.000 0.211 94 L C 2.553 179.435 176.870 0.020 0.000 1.071 94 L CA 1.396 56.207 54.840 -0.049 0.000 0.749 94 L CB -0.371 41.616 42.059 -0.121 0.000 0.890 94 L HN 0.243 nan 8.230 nan 0.000 0.431 95 L N -0.812 120.431 121.223 0.034 0.000 2.046 95 L HA -0.231 4.109 4.340 0.000 0.000 0.208 95 L C 2.838 179.789 176.870 0.134 0.000 1.077 95 L CA 1.197 56.114 54.840 0.127 0.000 0.747 95 L CB -0.698 41.477 42.059 0.192 0.000 0.896 95 L HN 0.274 nan 8.230 nan 0.000 0.432 96 A N 0.125 122.991 122.820 0.077 0.000 1.883 96 A HA -0.052 4.268 4.320 0.000 0.000 0.217 96 A C 1.635 179.240 177.584 0.037 0.000 1.186 96 A CA 1.398 53.462 52.037 0.044 0.000 0.624 96 A CB -1.300 17.692 19.000 -0.014 0.000 0.822 96 A HN 0.403 nan 8.150 nan 0.000 0.444 100 S N 1.152 116.884 115.700 0.054 0.000 2.368 100 S HA 0.020 4.490 4.470 0.000 0.000 0.224 100 S C 1.917 176.536 174.600 0.030 0.000 1.029 100 S CA 1.349 59.568 58.200 0.031 0.000 0.988 100 S CB -0.425 62.784 63.200 0.016 0.000 0.838 100 S HN 0.455 nan 8.310 nan 0.000 0.462 101 I N 1.573 122.163 120.570 0.033 0.000 2.202 101 I HA -0.133 4.037 4.170 0.000 0.000 0.242 101 I C 2.783 178.918 176.117 0.030 0.000 1.091 101 I CA 1.721 63.038 61.300 0.027 0.000 1.368 101 I CB -0.571 37.445 38.000 0.026 0.000 1.058 101 I HN 0.506 nan 8.210 nan 0.000 0.410 102 T N -1.801 112.776 114.554 0.038 0.000 3.088 102 T HA 0.149 4.499 4.350 0.000 0.000 0.259 102 T C 1.648 176.373 174.700 0.041 0.000 1.122 102 T CA 0.432 62.554 62.100 0.038 0.000 1.095 102 T CB -0.177 68.716 68.868 0.041 0.000 0.930 102 T HN 0.541 nan 8.240 nan 0.000 0.508 103 G N 1.312 110.139 108.800 0.046 0.000 2.225 103 G HA2 -0.222 3.738 3.960 0.000 0.000 0.267 103 G HA3 -0.222 3.738 3.960 0.000 0.000 0.267 103 G C -0.247 174.690 174.900 0.062 0.000 1.024 103 G CA 0.366 45.493 45.100 0.046 0.000 0.784 103 G HN 0.850 nan 8.290 nan 0.000 0.507 104 D N -1.969 118.483 120.400 0.087 0.000 2.591 104 D HA 0.324 4.964 4.640 0.000 0.000 0.222 104 D C 0.574 176.973 176.300 0.164 0.000 1.360 104 D CA -0.750 53.315 54.000 0.108 0.000 0.967 104 D CB 0.092 40.934 40.800 0.069 0.000 1.456 104 D HN -0.089 nan 8.370 nan 0.000 0.588 105 F N 3.928 123.889 119.950 0.019 0.000 2.102 105 F HA -0.006 4.521 4.527 0.000 0.000 0.298 105 F C 2.013 177.828 175.800 0.025 0.000 1.105 105 F CA 2.045 60.059 58.000 0.023 0.000 1.239 105 F CB -0.382 38.632 39.000 0.023 0.000 0.991 105 F HN 0.482 nan 8.300 nan 0.000 0.474 106 A N 0.277 123.095 122.820 -0.003 0.000 1.940 106 A HA -0.216 4.104 4.320 0.000 0.000 0.219 106 A C 2.480 180.011 177.584 -0.089 0.000 1.176 106 A CA 1.742 53.714 52.037 -0.109 0.000 0.631 106 A CB -0.798 18.190 19.000 -0.020 0.000 0.814 106 A HN 0.417 nan 8.150 nan 0.000 0.446 107 R N -0.909 119.576 120.500 -0.025 0.000 2.090 107 R HA -0.081 4.259 4.340 0.000 0.000 0.228 107 R C 2.334 178.621 176.300 -0.022 0.000 1.110 107 R CA 1.103 57.194 56.100 -0.016 0.000 0.973 107 R CB -0.526 29.781 30.300 0.010 0.000 0.869 107 R HN 0.521 nan 8.270 nan 0.000 0.440 108 G N 1.033 109.825 108.800 -0.014 0.000 2.418 108 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 108 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 108 G C 1.441 176.309 174.900 -0.053 0.000 1.158 108 G CA 0.604 45.703 45.100 -0.002 0.000 0.771 108 G HN 0.223 nan 8.290 nan 0.000 0.545 109 I N 1.585 122.056 120.570 -0.166 0.000 2.226 109 I HA -0.203 3.967 4.170 0.000 0.000 0.245 109 I C 3.171 179.228 176.117 -0.101 0.000 1.100 109 I CA 1.567 62.757 61.300 -0.184 0.000 1.374 109 I CB -0.151 37.651 38.000 -0.330 0.000 1.057 109 I HN 0.353 nan 8.210 nan 0.000 0.413 110 S N -0.006 115.642 115.700 -0.087 0.000 2.402 110 S HA -0.074 4.396 4.470 0.000 0.000 0.229 110 S C 1.146 175.723 174.600 -0.038 0.000 1.021 110 S CA 0.470 58.635 58.200 -0.058 0.000 0.974 110 S CB -0.290 62.881 63.200 -0.047 0.000 0.800 110 S HN 0.250 nan 8.310 nan 0.000 0.484 114 K N 1.788 122.160 120.400 -0.047 0.000 2.026 114 K HA 0.095 4.415 4.320 0.000 0.000 0.208 114 K C 1.975 178.551 176.600 -0.040 0.000 1.048 114 K CA 1.489 57.753 56.287 -0.037 0.000 0.929 114 K CB -1.019 31.467 32.500 -0.023 0.000 0.713 114 K HN 0.344 nan 8.250 nan 0.000 0.439 115 V N 0.986 120.878 119.914 -0.036 0.000 2.490 115 V HA -0.098 4.022 4.120 0.000 0.000 0.250 115 V C 1.894 177.944 176.094 -0.073 0.000 1.061 115 V CA 1.585 63.865 62.300 -0.034 0.000 1.064 115 V CB -0.447 31.375 31.823 -0.001 0.000 0.670 115 V HN 0.336 nan 8.190 nan 0.000 0.461 116 L N 0.395 121.544 121.223 -0.124 0.000 2.653 116 L HA 0.234 4.574 4.340 0.000 0.000 0.231 116 L C 0.551 177.349 176.870 -0.120 0.000 1.153 116 L CA -0.066 54.669 54.840 -0.175 0.000 0.933 116 L CB -0.407 41.460 42.059 -0.320 0.000 1.175 116 L HN 0.422 nan 8.230 nan 0.000 0.473 117 N N 0.121 118.772 118.700 -0.082 0.000 2.707 117 N HA -0.163 4.577 4.740 0.000 0.000 0.253 117 N C -0.123 175.348 175.510 -0.065 0.000 0.998 117 N CA 0.378 53.391 53.050 -0.061 0.000 0.751 117 N CB -1.511 36.947 38.487 -0.050 0.000 0.920 117 N HN 0.040 nan 8.380 nan 0.000 0.539 118 V N 0.468 120.338 119.914 -0.074 0.000 2.585 118 V HA 0.238 4.358 4.120 0.000 0.000 0.296 118 V C 1.548 177.611 176.094 -0.051 0.000 1.035 118 V CA 0.422 62.679 62.300 -0.071 0.000 1.084 118 V CB 0.846 32.620 31.823 -0.081 0.000 0.953 118 V HN 0.506 nan 8.190 nan 0.000 0.483 119 R N 3.607 124.081 120.500 -0.043 0.000 2.593 119 R HA 0.637 4.977 4.340 0.000 0.000 0.282 119 R C 0.511 176.792 176.300 -0.032 0.000 1.300 119 R CA 0.360 56.441 56.100 -0.032 0.000 1.221 119 R CB 0.277 30.564 30.300 -0.022 0.000 1.157 119 R HN 1.833 nan 8.270 nan 0.000 0.555 120 G N 0.326 109.104 108.800 -0.036 0.000 2.353 120 G HA2 0.134 4.094 3.960 0.000 0.000 0.424 120 G HA3 0.134 4.094 3.960 0.000 0.000 0.424 120 G C -1.356 173.516 174.900 -0.048 0.000 1.320 120 G CA -0.681 44.395 45.100 -0.040 0.000 0.995 120 G HN 0.616 nan 8.290 nan 0.000 0.580 121 K N -0.035 120.333 120.400 -0.054 0.000 2.265 121 K HA 0.647 4.967 4.320 0.000 0.000 0.267 121 K C -0.480 176.079 176.600 -0.069 0.000 0.994 121 K CA -0.653 55.599 56.287 -0.058 0.000 0.860 121 K CB 1.658 34.126 32.500 -0.054 0.000 1.099 121 K HN 0.416 nan 8.250 nan 0.000 0.448 122 V N 6.376 126.247 119.914 -0.072 0.000 2.370 122 V HA 0.425 4.545 4.120 0.000 0.000 0.283 122 V C -0.318 175.723 176.094 -0.088 0.000 1.023 122 V CA -0.752 61.501 62.300 -0.078 0.000 0.857 122 V CB 1.115 32.891 31.823 -0.077 0.000 0.985 122 V HN 0.659 nan 8.190 nan 0.000 0.443 123 L N 7.185 128.362 121.223 -0.076 0.000 2.381 123 L HA 0.616 4.956 4.340 0.000 0.000 0.268 123 L C -2.537 174.315 176.870 -0.030 0.000 0.997 123 L CA -1.891 52.911 54.840 -0.063 0.000 0.818 123 L CB 3.134 45.168 42.059 -0.041 0.000 1.310 123 L HN 0.404 nan 8.230 nan 0.000 0.416 124 P HA 0.146 nan 4.420 nan 0.000 0.282 124 P C 0.117 177.487 177.300 0.116 0.000 1.249 124 P CA -0.426 62.730 63.100 0.094 0.000 0.806 124 P CB 1.648 33.469 31.700 0.201 0.000 0.984 125 A N 2.185 125.089 122.820 0.140 0.000 1.978 125 A HA -0.042 4.278 4.320 0.000 0.000 0.220 125 A C 1.187 178.843 177.584 0.121 0.000 1.170 125 A CA 1.832 53.952 52.037 0.138 0.000 0.636 125 A CB -0.656 18.424 19.000 0.134 0.000 0.810 125 A HN 0.689 nan 8.150 nan 0.000 0.448 126 S N -3.272 112.507 115.700 0.131 0.000 2.565 126 S HA 0.397 4.867 4.470 0.000 0.000 0.269 126 S C -0.164 174.532 174.600 0.159 0.000 1.153 126 S CA -0.476 57.794 58.200 0.116 0.000 0.835 126 S CB 1.020 64.272 63.200 0.087 0.000 1.122 126 S HN 0.136 nan 8.310 nan 0.000 0.462 127 N N 1.066 119.848 118.700 0.137 0.000 2.461 127 N HA 0.230 4.970 4.740 0.000 0.000 0.188 127 N C -0.052 175.528 175.510 0.117 0.000 1.134 127 N CA 0.412 53.565 53.050 0.172 0.000 0.878 127 N CB -0.074 38.489 38.487 0.127 0.000 0.972 127 N HN 0.444 nan 8.380 nan 0.000 0.456 128 R N -0.615 119.925 120.500 0.065 0.000 2.854 128 R HA 0.381 4.721 4.340 0.000 0.000 0.271 128 R C -0.272 176.017 176.300 -0.017 0.000 0.994 128 R CA -0.723 55.382 56.100 0.008 0.000 0.945 128 R CB 1.417 31.727 30.300 0.016 0.000 1.194 128 R HN -0.055 nan 8.270 nan 0.000 0.476 129 S N 1.229 116.892 115.700 -0.061 0.000 2.558 129 S HA 0.082 4.552 4.470 0.000 0.000 0.287 129 S C 0.420 175.005 174.600 -0.026 0.000 1.321 129 S CA 0.182 58.344 58.200 -0.062 0.000 1.048 129 S CB 0.124 63.280 63.200 -0.073 0.000 0.844 129 S HN 0.286 nan 8.310 nan 0.000 0.512 130 I N 2.496 123.049 120.570 -0.028 0.000 2.530 130 I HA 0.452 4.622 4.170 0.000 0.000 0.297 130 I C -0.562 175.511 176.117 -0.073 0.000 1.011 130 I CA -0.599 60.686 61.300 -0.025 0.000 1.107 130 I CB 1.544 39.540 38.000 -0.007 0.000 1.285 130 I HN 0.458 nan 8.210 nan 0.000 0.436 131 I N 6.069 126.573 120.570 -0.109 0.000 2.354 131 I HA 0.288 4.458 4.170 0.000 0.000 0.292 131 I C -0.710 175.129 176.117 -0.462 0.000 0.989 131 I CA -0.662 60.488 61.300 -0.250 0.000 1.188 131 I CB 1.727 39.596 38.000 -0.219 0.000 1.342 131 I HN 0.292 nan 8.210 nan 0.000 0.457 132 L N 7.468 128.409 121.223 -0.470 0.000 2.307 132 L HA 0.492 4.832 4.340 0.000 0.000 0.282 132 L C -0.723 175.721 176.870 -0.709 0.000 1.051 132 L CA 0.116 54.673 54.840 -0.471 0.000 0.804 132 L CB 0.475 42.395 42.059 -0.232 0.000 1.197 132 L HN 0.451 nan 8.230 nan 0.000 0.431 133 H N 3.244 122.035 119.070 -0.466 0.000 2.572 133 H HA 0.645 5.201 4.556 0.000 0.000 0.359 133 H C -0.440 174.555 175.328 -0.555 0.000 1.134 133 H CA -0.686 54.996 56.048 -0.610 0.000 1.187 133 H CB 2.008 31.093 29.762 -1.128 0.000 1.597 133 H HN 0.790 nan 8.280 nan 0.000 0.524 134 G N 1.353 110.043 108.800 -0.185 0.000 2.487 134 G HA2 0.304 4.264 3.960 0.000 0.000 0.314 134 G HA3 0.304 4.264 3.960 0.000 0.000 0.314 134 G C -0.273 174.631 174.900 0.007 0.000 1.267 134 G CA -0.482 44.554 45.100 -0.106 0.000 0.937 134 G HN 0.603 nan 8.290 nan 0.000 0.481 138 D N 1.248 121.653 120.400 0.009 0.000 2.392 138 D HA 0.031 4.671 4.640 0.000 0.000 0.228 138 D C 1.431 177.735 176.300 0.008 0.000 1.003 138 D CA 1.591 55.595 54.000 0.007 0.000 0.917 138 D CB 0.005 40.809 40.800 0.007 0.000 0.890 138 D HN 0.414 nan 8.370 nan 0.000 0.532 139 G N -0.346 108.462 108.800 0.012 0.000 2.241 139 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 139 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 139 G C 0.564 175.478 174.900 0.023 0.000 0.998 139 G CA 0.466 45.575 45.100 0.014 0.000 0.621 139 G HN 0.823 nan 8.290 nan 0.000 0.519 140 T N 0.043 114.609 114.554 0.021 0.000 2.856 140 T HA 0.616 4.966 4.350 0.000 0.000 0.306 140 T C 0.349 175.075 174.700 0.043 0.000 1.062 140 T CA -0.240 61.876 62.100 0.026 0.000 1.083 140 T CB 1.773 70.651 68.868 0.016 0.000 0.984 140 T HN 0.386 nan 8.240 nan 0.000 0.542 141 I N 2.008 122.608 120.570 0.051 0.000 2.404 141 I HA 0.410 4.580 4.170 0.000 0.000 0.293 141 I C -0.346 175.796 176.117 0.043 0.000 0.992 141 I CA -1.015 60.329 61.300 0.073 0.000 1.149 141 I CB 1.771 39.838 38.000 0.111 0.000 1.315 141 I HN 0.543 nan 8.210 nan 0.000 0.446 142 V N 5.361 125.290 119.914 0.026 0.000 2.495 142 V HA 0.438 4.558 4.120 0.000 0.000 0.298 142 V C 0.192 176.297 176.094 0.019 0.000 1.031 142 V CA -0.463 61.845 62.300 0.012 0.000 0.871 142 V CB 2.052 33.867 31.823 -0.013 0.000 0.988 142 V HN 0.770 nan 8.190 nan 0.000 0.432 143 T N 3.243 117.823 114.554 0.045 0.000 2.824 143 T HA 0.733 5.083 4.350 0.000 0.000 0.280 143 T C 0.161 174.837 174.700 -0.041 0.000 0.995 143 T CA 0.283 62.424 62.100 0.068 0.000 1.009 143 T CB 1.299 70.276 68.868 0.182 0.000 0.955 143 T HN 1.502 nan 8.240 nan 0.000 0.452 144 G N 2.444 111.160 108.800 -0.139 0.000 3.225 144 G HA2 -0.103 3.857 3.960 0.000 0.000 0.686 144 G HA3 -0.103 3.857 3.960 0.000 0.000 0.686 144 G C 0.456 175.291 174.900 -0.109 0.000 1.105 144 G CA -0.134 44.892 45.100 -0.124 0.000 0.831 144 G HN 0.639 nan 8.290 nan 0.000 0.578 145 E N 1.228 121.362 120.200 -0.109 0.000 2.086 145 E HA -0.247 4.103 4.350 0.000 0.000 0.200 145 E C 2.471 179.042 176.600 -0.049 0.000 1.012 145 E CA 2.640 58.995 56.400 -0.076 0.000 0.812 145 E CB -0.270 29.394 29.700 -0.060 0.000 0.743 145 E HN 1.027 nan 8.360 nan 0.000 0.453 146 S N -0.725 114.950 115.700 -0.042 0.000 2.496 146 S HA 0.061 4.531 4.470 0.000 0.000 0.224 146 S C 2.028 176.610 174.600 -0.029 0.000 0.996 146 S CA 0.704 58.886 58.200 -0.029 0.000 0.927 146 S CB 0.211 63.396 63.200 -0.025 0.000 0.774 146 S HN 0.121 nan 8.310 nan 0.000 0.524 147 S N 1.809 117.488 115.700 -0.036 0.000 2.446 147 S HA 0.258 4.729 4.470 0.000 0.000 0.225 147 S C 1.619 176.199 174.600 -0.033 0.000 1.016 147 S CA 0.352 58.534 58.200 -0.030 0.000 0.943 147 S CB -0.410 62.773 63.200 -0.028 0.000 0.786 147 S HN 0.445 nan 8.310 nan 0.000 0.508 148 I N 2.175 122.719 120.570 -0.044 0.000 2.163 148 I HA -0.129 4.041 4.170 0.000 0.000 0.243 148 I C -0.989 175.102 176.117 -0.044 0.000 1.085 148 I CA 1.173 62.441 61.300 -0.053 0.000 1.347 148 I CB -1.174 36.782 38.000 -0.074 0.000 1.044 148 I HN 0.198 nan 8.210 nan 0.000 0.408 149 P HA -0.119 nan 4.420 nan 0.000 0.223 149 P C 0.983 178.272 177.300 -0.018 0.000 1.151 149 P CA 1.248 64.334 63.100 -0.023 0.000 0.787 149 P CB -0.062 31.631 31.700 -0.012 0.000 0.788 150 K N -0.526 119.863 120.400 -0.019 0.000 2.487 150 K HA 0.199 4.519 4.320 0.000 0.000 0.192 150 K C 1.805 178.398 176.600 -0.013 0.000 1.027 150 K CA 0.461 56.739 56.287 -0.014 0.000 1.054 150 K CB -0.174 32.318 32.500 -0.014 0.000 0.824 150 K HN 0.036 nan 8.250 nan 0.000 0.510 151 A N 1.192 124.002 122.820 -0.017 0.000 2.121 151 A HA 0.025 4.345 4.320 0.000 0.000 0.218 151 A C 1.600 179.178 177.584 -0.009 0.000 1.154 151 A CA 0.992 53.021 52.037 -0.014 0.000 0.679 151 A CB -0.684 18.304 19.000 -0.019 0.000 0.795 151 A HN 0.401 nan 8.150 nan 0.000 0.458 152 G N -0.568 108.227 108.800 -0.008 0.000 2.321 152 G HA2 -0.295 3.665 3.960 0.000 0.000 0.287 152 G HA3 -0.295 3.665 3.960 0.000 0.000 0.287 152 G C 0.152 175.052 174.900 -0.000 0.000 1.018 152 G CA 1.121 46.219 45.100 -0.002 0.000 0.855 152 G HN 0.664 nan 8.290 nan 0.000 0.507 153 K N -1.091 119.306 120.400 -0.006 0.000 2.378 153 K HA 0.586 4.906 4.320 0.000 0.000 0.244 153 K C -0.139 176.458 176.600 -0.006 0.000 1.039 153 K CA -1.082 55.204 56.287 -0.002 0.000 0.863 153 K CB 1.815 34.312 32.500 -0.005 0.000 1.326 153 K HN 0.089 nan 8.250 nan 0.000 0.460 154 K N 1.764 122.167 120.400 0.004 0.000 2.201 154 K HA 0.296 4.616 4.320 0.000 0.000 0.278 154 K C -0.559 176.027 176.600 -0.022 0.000 1.027 154 K CA -0.431 55.863 56.287 0.012 0.000 0.909 154 K CB 0.591 33.120 32.500 0.049 0.000 1.062 154 K HN 0.442 nan 8.250 nan 0.000 0.465 155 I N 4.540 125.059 120.570 -0.084 0.000 2.556 155 I HA -0.040 4.130 4.170 0.000 0.000 0.284 155 I C 1.183 177.247 176.117 -0.088 0.000 1.114 155 I CA 0.094 61.280 61.300 -0.190 0.000 1.418 155 I CB 1.052 38.709 38.000 -0.571 0.000 1.394 155 I HN 0.733 nan 8.210 nan 0.000 0.552 156 K N 6.131 126.506 120.400 -0.041 0.000 2.190 156 K HA 0.162 4.482 4.320 0.000 0.000 0.202 156 K C 0.028 176.676 176.600 0.080 0.000 1.045 156 K CA 0.662 56.967 56.287 0.031 0.000 0.976 156 K CB 0.401 32.917 32.500 0.028 0.000 0.849 156 K HN 0.724 nan 8.250 nan 0.000 0.468 157 R N -1.391 119.160 120.500 0.085 0.000 2.728 157 R HA 0.481 4.821 4.340 0.000 0.000 0.274 157 R C -1.360 175.103 176.300 0.272 0.000 1.030 157 R CA -0.829 55.447 56.100 0.293 0.000 0.876 157 R CB 1.187 31.571 30.300 0.140 0.000 1.259 157 R HN -0.088 nan 8.270 nan 0.000 0.468 158 V N -1.160 119.025 119.914 0.451 0.000 2.919 158 V HA 0.964 5.084 4.120 0.000 0.000 0.316 158 V C -0.753 175.563 176.094 0.369 0.000 1.077 158 V CA -0.776 61.653 62.300 0.213 0.000 0.977 158 V CB 1.362 33.232 31.823 0.078 0.000 1.039 158 V HN 0.894 nan 8.190 nan 0.000 0.441 159 F N 0.236 120.281 119.950 0.159 0.000 2.741 159 F HA 0.856 5.383 4.527 0.000 0.000 0.313 159 F C -1.630 174.268 175.800 0.164 0.000 1.153 159 F CA -1.466 56.626 58.000 0.152 0.000 0.931 159 F CB 1.373 40.450 39.000 0.128 0.000 1.335 159 F HN 0.545 nan 8.300 nan 0.000 0.460 160 L N 1.748 123.158 121.223 0.312 0.000 2.334 160 L HA 0.847 5.187 4.340 0.000 0.000 0.276 160 L C -0.282 176.772 176.870 0.306 0.000 1.014 160 L CA -0.792 54.155 54.840 0.178 0.000 0.815 160 L CB 2.281 44.407 42.059 0.111 0.000 1.268 160 L HN 0.978 nan 8.230 nan 0.000 0.428 161 T N -0.733 113.972 114.554 0.252 0.000 2.916 161 T HA 0.635 4.985 4.350 0.000 0.000 0.292 161 T C -2.864 171.911 174.700 0.125 0.000 1.064 161 T CA -2.380 59.864 62.100 0.240 0.000 1.011 161 T CB 2.057 71.134 68.868 0.350 0.000 1.152 161 T HN 0.176 nan 8.240 nan 0.000 0.510 162 P HA 0.176 nan 4.420 nan 0.000 0.269 162 P C 0.673 178.029 177.300 0.095 0.000 1.215 162 P CA -0.562 62.594 63.100 0.093 0.000 0.780 162 P CB 0.641 32.378 31.700 0.061 0.000 0.898 163 K N 1.457 121.909 120.400 0.086 0.000 2.097 163 K HA -0.154 4.166 4.320 0.000 0.000 0.206 163 K C 0.261 176.896 176.600 0.058 0.000 1.049 163 K CA 1.789 58.121 56.287 0.076 0.000 0.933 163 K CB -0.604 31.927 32.500 0.052 0.000 0.717 163 K HN 0.321 nan 8.250 nan 0.000 0.442 164 D N 1.015 121.444 120.400 0.049 0.000 2.434 164 D HA 0.021 4.661 4.640 0.000 0.000 0.232 164 D C -0.561 175.765 176.300 0.044 0.000 1.166 164 D CA -0.223 53.801 54.000 0.041 0.000 0.830 164 D CB -0.015 40.805 40.800 0.032 0.000 0.960 164 D HN -0.047 nan 8.370 nan 0.000 0.497 165 T N 1.558 116.143 114.554 0.052 0.000 2.908 165 T HA 0.037 4.387 4.350 0.000 0.000 0.301 165 T C 0.335 175.065 174.700 0.050 0.000 1.019 165 T CA 0.128 62.259 62.100 0.052 0.000 1.152 165 T CB 0.662 69.564 68.868 0.058 0.000 0.966 165 T HN 0.017 nan 8.240 nan 0.000 0.540 166 K N 4.483 124.914 120.400 0.051 0.000 2.324 166 K HA 0.439 4.759 4.320 0.000 0.000 0.253 166 K C -2.410 174.226 176.600 0.059 0.000 0.932 166 K CA -2.163 54.154 56.287 0.050 0.000 0.799 166 K CB 2.129 34.656 32.500 0.045 0.000 1.154 166 K HN 0.337 nan 8.250 nan 0.000 0.425 167 P HA 0.245 nan 4.420 nan 0.000 0.276 167 P C -0.408 176.929 177.300 0.063 0.000 1.261 167 P CA -0.735 62.408 63.100 0.072 0.000 0.800 167 P CB 0.602 32.349 31.700 0.078 0.000 1.066 168 L N 0.337 121.598 121.223 0.063 0.000 2.417 168 L HA 0.297 4.637 4.340 0.000 0.000 0.268 168 L C 2.482 179.377 176.870 0.041 0.000 1.158 168 L CA 0.552 55.421 54.840 0.048 0.000 0.819 168 L CB -0.629 41.455 42.059 0.040 0.000 1.112 168 L HN 0.494 nan 8.230 nan 0.000 0.458 169 R N 1.918 122.438 120.500 0.033 0.000 2.103 169 R HA -0.161 4.179 4.340 0.000 0.000 0.242 169 R C 1.818 178.132 176.300 0.023 0.000 1.142 169 R CA 2.057 58.173 56.100 0.027 0.000 0.960 169 R CB -1.708 28.605 30.300 0.022 0.000 0.858 169 R HN 0.716 nan 8.270 nan 0.000 0.439 170 E N -0.435 119.774 120.200 0.016 0.000 2.160 170 E HA -0.074 4.276 4.350 0.000 0.000 0.195 170 E C 2.504 179.107 176.600 0.006 0.000 0.991 170 E CA 0.587 56.991 56.400 0.006 0.000 0.810 170 E CB -1.172 28.526 29.700 -0.004 0.000 0.742 170 E HN 0.863 nan 8.360 nan 0.000 0.466 171 G N 0.976 109.787 108.800 0.018 0.000 2.433 171 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 171 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 171 G C 1.612 176.539 174.900 0.044 0.000 1.186 171 G CA 0.934 46.051 45.100 0.028 0.000 0.779 171 G HN 0.396 nan 8.290 nan 0.000 0.543 172 L N -0.003 121.251 121.223 0.052 0.000 2.046 172 L HA -0.072 4.268 4.340 0.000 0.000 0.208 172 L C 2.878 179.771 176.870 0.038 0.000 1.077 172 L CA 1.342 56.215 54.840 0.055 0.000 0.747 172 L CB -0.397 41.691 42.059 0.048 0.000 0.896 172 L HN 0.254 nan 8.230 nan 0.000 0.432 173 E N -0.011 120.204 120.200 0.024 0.000 2.058 173 E HA -0.248 4.103 4.350 0.000 0.000 0.194 173 E C 2.296 178.902 176.600 0.009 0.000 0.997 173 E CA 1.373 57.782 56.400 0.015 0.000 0.801 173 E CB -0.205 29.500 29.700 0.008 0.000 0.746 173 E HN 0.486 nan 8.360 nan 0.000 0.450 174 A N 0.668 123.488 122.820 0.000 0.000 1.948 174 A HA -0.219 4.101 4.320 0.000 0.000 0.220 174 A C 2.162 179.741 177.584 -0.008 0.000 1.177 174 A CA 1.408 53.434 52.037 -0.018 0.000 0.636 174 A CB -0.659 18.313 19.000 -0.047 0.000 0.815 174 A HN 0.215 nan 8.150 nan 0.000 0.449 175 I N -1.502 119.082 120.570 0.024 0.000 2.286 175 I HA -0.195 3.975 4.170 0.000 0.000 0.245 175 I C 2.681 178.823 176.117 0.042 0.000 1.104 175 I CA 1.364 62.698 61.300 0.056 0.000 1.397 175 I CB -0.334 37.737 38.000 0.119 0.000 1.072 175 I HN 0.336 nan 8.210 nan 0.000 0.417 176 R N 1.694 122.214 120.500 0.033 0.000 2.083 176 R HA -0.179 4.161 4.340 0.000 0.000 0.237 176 R C 1.988 178.298 176.300 0.017 0.000 1.137 176 R CA 1.622 57.737 56.100 0.025 0.000 0.951 176 R CB -0.018 30.295 30.300 0.021 0.000 0.851 176 R HN 0.278 nan 8.270 nan 0.000 0.434 177 K N -0.079 120.327 120.400 0.010 0.000 2.486 177 K HA 0.110 4.430 4.320 0.000 0.000 0.194 177 K C 0.315 176.915 176.600 0.001 0.000 1.033 177 K CA 0.232 56.521 56.287 0.004 0.000 1.004 177 K CB 0.389 32.887 32.500 -0.002 0.000 0.798 177 K HN 0.150 nan 8.250 nan 0.000 0.495 178 A N 1.785 124.607 122.820 0.003 0.000 2.440 178 A HA 0.010 4.330 4.320 0.000 0.000 0.251 178 A C 0.267 177.853 177.584 0.002 0.000 1.089 178 A CA -0.288 51.747 52.037 -0.003 0.000 0.779 178 A CB 0.297 19.296 19.000 -0.001 0.000 1.022 178 A HN 0.096 nan 8.150 nan 0.000 0.492 179 D N 0.729 121.128 120.400 -0.003 0.000 2.216 179 D HA 0.089 4.729 4.640 0.000 0.000 0.208 179 D C 0.171 176.471 176.300 -0.001 0.000 0.960 179 D CA 1.245 55.245 54.000 0.000 0.000 0.861 179 D CB 0.144 40.943 40.800 -0.001 0.000 0.985 179 D HN 0.262 nan 8.370 nan 0.000 0.493 180 V N 1.529 121.438 119.914 -0.008 0.000 2.656 180 V HA 0.391 4.511 4.120 0.000 0.000 0.307 180 V C -0.260 175.831 176.094 -0.005 0.000 1.051 180 V CA -0.760 61.535 62.300 -0.009 0.000 0.893 180 V CB 2.794 34.602 31.823 -0.026 0.000 0.999 180 V HN -0.087 nan 8.190 nan 0.000 0.426 181 I N 4.126 124.709 120.570 0.022 0.000 2.382 181 I HA 0.487 4.657 4.170 0.000 0.000 0.286 181 I C -0.749 175.412 176.117 0.073 0.000 1.002 181 I CA -0.757 60.581 61.300 0.063 0.000 1.135 181 I CB 1.929 40.008 38.000 0.131 0.000 1.288 181 I HN 0.274 nan 8.210 nan 0.000 0.448 182 V N 7.464 127.415 119.914 0.062 0.000 2.398 182 V HA 0.445 4.565 4.120 0.000 0.000 0.286 182 V C 0.106 176.302 176.094 0.170 0.000 1.026 182 V CA -0.467 61.867 62.300 0.056 0.000 0.868 182 V CB 1.927 33.731 31.823 -0.032 0.000 0.982 182 V HN 0.481 nan 8.190 nan 0.000 0.443 183 I N 4.827 125.505 120.570 0.181 0.000 2.328 183 I HA 0.712 4.882 4.170 0.000 0.000 0.287 183 I C 0.826 177.073 176.117 0.218 0.000 1.012 183 I CA 0.030 61.473 61.300 0.238 0.000 1.195 183 I CB 1.076 39.184 38.000 0.179 0.000 1.350 183 I HN 0.903 nan 8.210 nan 0.000 0.464 184 G N 7.687 116.587 108.800 0.166 0.000 2.728 184 G HA2 -0.121 3.839 3.960 0.000 0.000 0.294 184 G HA3 -0.121 3.839 3.960 0.000 0.000 0.294 184 G C -3.190 171.699 174.900 -0.017 0.000 1.342 184 G CA -1.080 44.075 45.100 0.091 0.000 0.866 184 G HN 0.424 nan 8.290 nan 0.000 0.534 185 P HA 0.645 nan 4.420 nan 0.000 0.279 185 P C 0.480 177.808 177.300 0.047 0.000 1.252 185 P CA 0.747 63.834 63.100 -0.020 0.000 0.811 185 P CB 1.590 33.285 31.700 -0.008 0.000 1.035 186 G N -0.585 108.255 108.800 0.066 0.000 2.316 186 G HA2 0.264 4.224 3.960 0.000 0.000 0.296 186 G HA3 0.264 4.224 3.960 0.000 0.000 0.296 186 G C -1.238 173.703 174.900 0.068 0.000 1.399 186 G CA -0.631 44.509 45.100 0.067 0.000 0.833 186 G HN 0.363 nan 8.290 nan 0.000 0.565 187 S N -0.099 115.632 115.700 0.053 0.000 2.558 187 S HA 0.054 4.524 4.470 0.000 0.000 0.293 187 S C 1.655 176.262 174.600 0.011 0.000 1.292 187 S CA -0.100 58.123 58.200 0.038 0.000 1.063 187 S CB 1.120 64.341 63.200 0.035 0.000 0.831 187 S HN 0.881 nan 8.310 nan 0.000 0.499 188 L N 4.087 125.283 121.223 -0.044 0.000 1.994 188 L HA -0.086 4.254 4.340 0.000 0.000 0.208 188 L C 1.476 178.178 176.870 -0.280 0.000 1.071 188 L CA 2.091 56.811 54.840 -0.200 0.000 0.745 188 L CB -0.707 41.089 42.059 -0.439 0.000 0.892 188 L HN 0.788 nan 8.230 nan 0.000 0.431 189 Y N -1.128 119.124 120.300 -0.079 0.000 2.490 189 Y HA 0.059 4.609 4.550 0.000 0.000 0.285 189 Y C 2.280 178.130 175.900 -0.082 0.000 1.117 189 Y CA 1.008 59.044 58.100 -0.107 0.000 1.262 189 Y CB -0.553 37.843 38.460 -0.108 0.000 1.043 189 Y HN 0.414 nan 8.280 nan 0.000 0.553 190 T N -6.203 108.394 114.554 0.071 0.000 3.040 190 T HA 0.262 4.612 4.350 0.000 0.000 0.266 190 T C 1.387 176.099 174.700 0.021 0.000 1.005 190 T CA 0.607 62.727 62.100 0.033 0.000 0.906 190 T CB 0.091 68.974 68.868 0.025 0.000 1.082 190 T HN 0.018 nan 8.240 nan 0.000 0.531 191 S N -0.303 115.410 115.700 0.021 0.000 3.186 191 S HA 0.300 4.770 4.470 0.000 0.000 0.253 191 S C 1.686 176.304 174.600 0.030 0.000 1.071 191 S CA 0.282 58.502 58.200 0.033 0.000 0.796 191 S CB 0.126 63.354 63.200 0.047 0.000 0.818 191 S HN 0.222 nan 8.310 nan 0.000 0.498 192 V N 2.910 122.830 119.914 0.010 0.000 2.255 192 V HA -0.030 4.090 4.120 0.000 0.000 0.243 192 V C 2.189 178.240 176.094 -0.072 0.000 1.038 192 V CA 1.605 63.900 62.300 -0.009 0.000 1.008 192 V CB -0.675 31.146 31.823 -0.002 0.000 0.645 192 V HN 0.359 nan 8.190 nan 0.000 0.449 193 L N -0.117 121.043 121.223 -0.105 0.000 2.012 193 L HA -0.133 4.207 4.340 0.000 0.000 0.210 193 L C -0.035 176.801 176.870 -0.057 0.000 1.073 193 L CA 1.830 56.598 54.840 -0.121 0.000 0.748 193 L CB -1.791 40.159 42.059 -0.181 0.000 0.891 193 L HN 0.347 nan 8.230 nan 0.000 0.431 194 P HA -0.144 nan 4.420 nan 0.000 0.220 194 P C 1.083 178.386 177.300 0.005 0.000 1.144 194 P CA 1.253 64.351 63.100 -0.004 0.000 0.800 194 P CB -0.030 31.668 31.700 -0.002 0.000 0.772 195 N N -0.938 117.761 118.700 -0.002 0.000 2.173 195 N HA 0.008 4.748 4.740 0.000 0.000 0.184 195 N C 1.663 177.104 175.510 -0.115 0.000 1.025 195 N CA 0.964 54.020 53.050 0.009 0.000 0.852 195 N CB -0.547 37.992 38.487 0.087 0.000 0.998 195 N HN 0.143 nan 8.380 nan 0.000 0.427 196 L N 0.868 121.968 121.223 -0.204 0.000 2.141 196 L HA -0.047 4.293 4.340 0.000 0.000 0.209 196 L C 1.935 178.733 176.870 -0.120 0.000 1.094 196 L CA 0.625 55.306 54.840 -0.266 0.000 0.763 196 L CB -0.240 41.666 42.059 -0.255 0.000 0.908 196 L HN 0.115 nan 8.230 nan 0.000 0.437 197 L N -0.563 120.633 121.223 -0.045 0.000 2.554 197 L HA 0.026 4.366 4.340 0.000 0.000 0.226 197 L C 0.626 177.514 176.870 0.030 0.000 1.137 197 L CA -0.364 54.488 54.840 0.019 0.000 0.863 197 L CB -0.060 42.042 42.059 0.071 0.000 0.985 197 L HN -0.032 nan 8.230 nan 0.000 0.451 198 V N 1.858 121.782 119.914 0.017 0.000 2.540 198 V HA 0.014 4.134 4.120 0.000 0.000 0.297 198 V C -1.831 174.284 176.094 0.034 0.000 1.024 198 V CA -1.095 61.228 62.300 0.038 0.000 1.105 198 V CB -0.039 31.815 31.823 0.052 0.000 0.938 198 V HN 0.060 nan 8.190 nan 0.000 0.482 199 P HA 0.141 nan 4.420 nan 0.000 0.260 199 P C 0.998 178.318 177.300 0.033 0.000 1.172 199 P CA 1.656 64.777 63.100 0.036 0.000 0.760 199 P CB 0.376 32.100 31.700 0.039 0.000 0.773 200 G N 3.111 111.927 108.800 0.025 0.000 2.258 200 G HA2 -0.271 3.689 3.960 0.000 0.000 0.233 200 G HA3 -0.271 3.689 3.960 0.000 0.000 0.233 200 G C 0.945 175.861 174.900 0.026 0.000 1.006 200 G CA 0.011 45.127 45.100 0.027 0.000 0.620 200 G HN 0.422 nan 8.290 nan 0.000 0.511 201 I N 1.207 121.788 120.570 0.018 0.000 2.233 201 I HA -0.043 4.127 4.170 0.000 0.000 0.243 201 I C 2.943 179.042 176.117 -0.029 0.000 1.093 201 I CA 1.598 62.903 61.300 0.007 0.000 1.380 201 I CB -1.485 36.495 38.000 -0.034 0.000 1.067 201 I HN 0.405 nan 8.210 nan 0.000 0.413 202 C N 0.805 120.077 119.300 -0.048 0.000 2.422 202 C HA -0.140 4.320 4.460 0.000 0.000 0.279 202 C C 2.664 177.644 174.990 -0.016 0.000 1.305 202 C CA 0.649 59.638 59.018 -0.048 0.000 1.757 202 C CB -0.873 26.843 27.740 -0.040 0.000 1.962 202 C HN 0.482 nan 8.230 nan 0.000 0.499 203 E N 1.375 121.574 120.200 -0.002 0.000 2.051 203 E HA -0.092 4.258 4.350 0.000 0.000 0.192 203 E C 2.335 178.944 176.600 0.015 0.000 0.991 203 E CA 1.535 57.940 56.400 0.007 0.000 0.799 203 E CB -0.581 29.126 29.700 0.011 0.000 0.748 203 E HN 0.606 nan 8.360 nan 0.000 0.449 204 A N 0.735 123.570 122.820 0.025 0.000 1.908 204 A HA -0.187 4.133 4.320 0.000 0.000 0.218 204 A C 2.296 179.906 177.584 0.044 0.000 1.181 204 A CA 1.426 53.487 52.037 0.040 0.000 0.627 204 A CB -0.776 18.259 19.000 0.059 0.000 0.818 204 A HN 0.210 nan 8.150 nan 0.000 0.445 205 I N -0.654 119.940 120.570 0.040 0.000 2.226 205 I HA -0.263 3.907 4.170 0.000 0.000 0.245 205 I C 2.574 178.706 176.117 0.025 0.000 1.100 205 I CA 1.815 63.140 61.300 0.042 0.000 1.374 205 I CB -0.215 37.791 38.000 0.010 0.000 1.057 205 I HN 0.361 nan 8.210 nan 0.000 0.413 206 K N 0.425 120.832 120.400 0.012 0.000 2.057 206 K HA -0.200 4.120 4.320 0.000 0.000 0.206 206 K C 2.178 178.786 176.600 0.013 0.000 1.050 206 K CA 1.193 57.485 56.287 0.008 0.000 0.935 206 K CB 0.064 32.565 32.500 0.003 0.000 0.715 206 K HN 0.214 nan 8.250 nan 0.000 0.439 207 Q N 0.688 120.498 119.800 0.016 0.000 2.226 207 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 207 Q C 1.039 177.050 176.000 0.020 0.000 0.975 207 Q CA 0.547 56.360 55.803 0.017 0.000 0.866 207 Q CB -0.303 28.446 28.738 0.018 0.000 0.915 207 Q HN 0.177 nan 8.270 nan 0.000 0.440 208 S N 0.372 116.088 115.700 0.025 0.000 2.576 208 S HA 0.104 4.574 4.470 0.000 0.000 0.276 208 S C 1.010 175.624 174.600 0.022 0.000 1.339 208 S CA 0.108 58.325 58.200 0.027 0.000 1.039 208 S CB 0.946 64.169 63.200 0.039 0.000 0.902 208 S HN 0.362 nan 8.310 nan 0.000 0.516 209 T N 1.724 116.290 114.554 0.019 0.000 3.086 209 T HA 0.474 4.824 4.350 0.000 0.000 0.250 209 T C 0.718 175.428 174.700 0.017 0.000 1.074 209 T CA 0.112 62.222 62.100 0.016 0.000 0.988 209 T CB -0.260 68.616 68.868 0.013 0.000 0.988 209 T HN 0.836 nan 8.240 nan 0.000 0.530 210 A N 1.929 124.761 122.820 0.020 0.000 2.507 210 A HA 0.366 4.686 4.320 0.000 0.000 0.235 210 A C 0.681 178.277 177.584 0.020 0.000 1.070 210 A CA -0.497 51.551 52.037 0.019 0.000 0.768 210 A CB 0.009 19.023 19.000 0.023 0.000 1.011 210 A HN 0.558 nan 8.150 nan 0.000 0.502 211 R N 0.598 121.107 120.500 0.015 0.000 2.491 211 R HA 0.229 4.569 4.340 0.000 0.000 0.283 211 R C -0.903 175.410 176.300 0.021 0.000 1.072 211 R CA 0.251 56.360 56.100 0.014 0.000 1.048 211 R CB 0.205 30.509 30.300 0.007 0.000 0.983 211 R HN 0.633 nan 8.270 nan 0.000 0.450 212 K N 3.465 123.881 120.400 0.026 0.000 2.425 212 K HA 0.302 4.622 4.320 0.000 0.000 0.259 212 K C -1.269 175.356 176.600 0.041 0.000 0.978 212 K CA -0.619 55.692 56.287 0.040 0.000 0.883 212 K CB 2.263 34.787 32.500 0.041 0.000 1.110 212 K HN 0.252 nan 8.250 nan 0.000 0.436 213 V N 3.323 123.261 119.914 0.039 0.000 2.459 213 V HA 0.258 4.378 4.120 0.000 0.000 0.295 213 V C -1.014 175.128 176.094 0.079 0.000 1.029 213 V CA -1.008 61.308 62.300 0.028 0.000 0.874 213 V CB 0.900 32.700 31.823 -0.038 0.000 0.985 213 V HN 0.597 nan 8.190 nan 0.000 0.438 214 Y N 5.698 125.963 120.300 -0.058 0.000 2.335 214 Y HA 0.625 5.175 4.550 0.000 0.000 0.339 214 Y C -0.239 175.597 175.900 -0.107 0.000 0.987 214 Y CA -1.608 56.455 58.100 -0.062 0.000 1.140 214 Y CB 1.109 39.546 38.460 -0.039 0.000 1.173 214 Y HN 0.589 nan 8.280 nan 0.000 0.486 215 I N 7.499 127.828 120.570 -0.402 0.000 2.308 215 I HA 0.120 4.290 4.170 0.000 0.000 0.293 215 I C 0.148 175.768 176.117 -0.827 0.000 1.078 215 I CA -0.130 60.822 61.300 -0.580 0.000 1.292 215 I CB 0.128 37.831 38.000 -0.495 0.000 1.423 215 I HN 0.660 nan 8.210 nan 0.000 0.493 216 C N 7.433 126.212 119.300 -0.869 0.000 2.605 216 C HA 0.177 4.637 4.460 0.000 0.000 0.404 216 C C 0.846 175.612 174.990 -0.373 0.000 1.284 216 C CA -0.657 57.848 59.018 -0.854 0.000 2.199 216 C CB -0.382 27.015 27.740 -0.572 0.000 2.647 216 C HN 0.711 nan 8.230 nan 0.000 0.604 217 N N 3.070 121.573 118.700 -0.328 0.000 2.407 217 N HA 0.104 4.844 4.740 0.000 0.000 0.250 217 N C 0.062 175.451 175.510 -0.201 0.000 1.236 217 N CA -0.045 52.895 53.050 -0.183 0.000 0.879 217 N CB 0.796 39.220 38.487 -0.104 0.000 1.088 217 N HN 0.507 nan 8.380 nan 0.000 0.450 221 Q N 0.831 120.660 119.800 0.048 0.000 2.337 221 Q HA 0.404 4.744 4.340 0.000 0.000 0.270 221 Q C -0.587 175.425 176.000 0.021 0.000 1.043 221 Q CA -0.770 55.060 55.803 0.045 0.000 0.794 221 Q CB 2.425 31.184 28.738 0.036 0.000 1.281 221 Q HN 0.721 nan 8.270 nan 0.000 0.446 222 N N 0.577 119.296 118.700 0.031 0.000 2.458 222 N HA 0.035 4.775 4.740 0.000 0.000 0.258 222 N C 0.760 176.274 175.510 0.007 0.000 1.219 222 N CA 1.301 54.364 53.050 0.021 0.000 0.902 222 N CB 0.352 38.852 38.487 0.023 0.000 1.076 222 N HN 0.902 nan 8.380 nan 0.000 0.455 223 G N 2.396 111.198 108.800 0.002 0.000 2.184 223 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 223 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 223 G C 0.572 175.457 174.900 -0.025 0.000 0.975 223 G CA 0.769 45.863 45.100 -0.009 0.000 0.642 223 G HN 0.726 nan 8.290 nan 0.000 0.536 224 E N -1.685 118.499 120.200 -0.027 0.000 2.629 224 E HA 0.157 4.507 4.350 0.000 0.000 0.197 224 E C 1.606 178.136 176.600 -0.118 0.000 0.955 224 E CA 0.827 57.220 56.400 -0.011 0.000 1.191 224 E CB 0.452 30.179 29.700 0.045 0.000 1.175 224 E HN 0.580 nan 8.360 nan 0.000 0.501 225 T N -0.059 114.344 114.554 -0.251 0.000 3.380 225 T HA 0.228 4.578 4.350 0.000 0.000 0.289 225 T C -0.827 173.721 174.700 -0.252 0.000 1.012 225 T CA -0.572 61.101 62.100 -0.712 0.000 0.944 225 T CB -0.543 67.896 68.868 -0.715 0.000 1.172 225 T HN -0.167 nan 8.240 nan 0.000 0.502 226 D N 1.818 122.197 120.400 -0.035 0.000 2.520 226 D HA 0.394 5.034 4.640 0.000 0.000 0.243 226 D C 1.547 177.979 176.300 0.220 0.000 1.160 226 D CA 1.509 55.564 54.000 0.092 0.000 0.877 226 D CB -0.064 40.785 40.800 0.081 0.000 1.150 226 D HN 0.494 nan 8.370 nan 0.000 0.494 227 G N 1.377 110.295 108.800 0.196 0.000 2.184 227 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 227 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 227 G C -0.056 175.009 174.900 0.274 0.000 0.975 227 G CA -0.263 44.956 45.100 0.200 0.000 0.642 227 G HN 0.445 nan 8.290 nan 0.000 0.536 228 Y N 2.225 122.567 120.300 0.070 0.000 2.511 228 Y HA 0.428 4.978 4.550 0.000 0.000 0.332 228 Y C 1.691 177.697 175.900 0.178 0.000 1.177 228 Y CA -0.025 58.117 58.100 0.071 0.000 1.422 228 Y CB 0.536 38.914 38.460 -0.136 0.000 1.271 228 Y HN 0.350 nan 8.280 nan 0.000 0.550 229 T N -1.119 113.576 114.554 0.235 0.000 2.810 229 T HA 0.537 4.887 4.350 0.000 0.000 0.277 229 T C 1.341 176.234 174.700 0.322 0.000 0.973 229 T CA -0.302 61.922 62.100 0.207 0.000 0.949 229 T CB 1.068 69.996 68.868 0.099 0.000 1.075 229 T HN 0.648 nan 8.240 nan 0.000 0.537 230 A N 0.905 123.832 122.820 0.177 0.000 1.902 230 A HA -0.046 4.274 4.320 0.000 0.000 0.217 230 A C 2.671 180.383 177.584 0.213 0.000 1.181 230 A CA 2.331 54.455 52.037 0.144 0.000 0.623 230 A CB -1.574 17.450 19.000 0.040 0.000 0.818 230 A HN 1.187 nan 8.150 nan 0.000 0.443 231 S N 0.097 115.880 115.700 0.139 0.000 2.402 231 S HA -0.175 4.295 4.470 0.000 0.000 0.229 231 S C 1.372 176.025 174.600 0.088 0.000 1.021 231 S CA 1.364 59.626 58.200 0.103 0.000 0.974 231 S CB -0.511 62.724 63.200 0.058 0.000 0.800 231 S HN 0.514 nan 8.310 nan 0.000 0.484 232 D N 1.553 121.990 120.400 0.061 0.000 2.123 232 D HA -0.097 4.543 4.640 0.000 0.000 0.196 232 D C 1.786 178.107 176.300 0.034 0.000 0.992 232 D CA 1.583 55.516 54.000 -0.112 0.000 0.833 232 D CB -0.598 39.932 40.800 -0.450 0.000 0.954 232 D HN 0.599 nan 8.370 nan 0.000 0.455 233 H N -0.117 119.065 119.070 0.187 0.000 2.326 233 H HA -0.034 4.522 4.556 0.000 0.000 0.301 233 H C 1.890 177.257 175.328 0.065 0.000 1.081 233 H CA 0.673 56.851 56.048 0.217 0.000 1.334 233 H CB -0.305 29.641 29.762 0.306 0.000 1.385 233 H HN 0.024 nan 8.280 nan 0.000 0.504 234 L N 0.713 122.069 121.223 0.221 0.000 2.056 234 L HA -0.148 4.192 4.340 0.000 0.000 0.207 234 L C 2.236 179.106 176.870 0.001 0.000 1.078 234 L CA 1.620 56.489 54.840 0.049 0.000 0.749 234 L CB -0.803 41.325 42.059 0.116 0.000 0.901 234 L HN 0.172 nan 8.230 nan 0.000 0.433 235 Q N -0.168 119.653 119.800 0.035 0.000 2.096 235 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 235 Q C 2.171 178.201 176.000 0.050 0.000 0.982 235 Q CA 2.279 58.096 55.803 0.025 0.000 0.850 235 Q CB -0.494 28.248 28.738 0.007 0.000 0.901 235 Q HN 0.595 nan 8.270 nan 0.000 0.422 236 A N -0.028 122.834 122.820 0.069 0.000 1.933 236 A HA -0.027 4.293 4.320 0.000 0.000 0.218 236 A C 1.228 178.893 177.584 0.136 0.000 1.175 236 A CA 0.790 52.923 52.037 0.161 0.000 0.628 236 A CB -0.627 18.441 19.000 0.114 0.000 0.814 236 A HN 0.430 nan 8.150 nan 0.000 0.444 240 H N -0.771 118.309 119.070 0.017 0.000 2.497 240 H HA 0.285 4.841 4.556 0.000 0.000 0.282 240 H C 1.385 176.711 175.328 -0.003 0.000 1.003 240 H CA 1.299 57.362 56.048 0.024 0.000 1.307 240 H CB 0.424 30.210 29.762 0.041 0.000 1.437 240 H HN 0.187 nan 8.280 nan 0.000 0.544 241 C N -1.002 118.351 119.300 0.088 0.000 3.580 241 C HA 0.620 5.080 4.460 0.000 0.000 0.337 241 C C 1.444 176.434 174.990 0.000 0.000 1.412 241 C CA 0.168 59.200 59.018 0.024 0.000 1.797 241 C CB -0.009 27.719 27.740 -0.020 0.000 2.470 241 C HN 0.857 nan 8.230 nan 0.000 0.691 242 G N 1.420 110.221 108.800 0.002 0.000 2.553 242 G HA2 -0.083 3.877 3.960 0.000 0.000 0.242 242 G HA3 -0.083 3.877 3.960 0.000 0.000 0.242 242 G C -0.228 174.667 174.900 -0.009 0.000 1.277 242 G CA 0.092 45.189 45.100 -0.005 0.000 0.910 242 G HN 1.295 nan 8.290 nan 0.000 0.576 243 V N -1.876 118.034 119.914 -0.007 0.000 2.863 243 V HA 0.822 4.942 4.120 0.000 0.000 0.307 243 V C 1.691 177.781 176.094 -0.006 0.000 1.061 243 V CA 0.787 63.083 62.300 -0.006 0.000 1.024 243 V CB 0.788 32.610 31.823 -0.002 0.000 1.049 243 V HN 3.063 nan 8.190 nan 0.000 0.471 244 G N 2.103 110.901 108.800 -0.004 0.000 2.147 244 G HA2 -0.183 3.777 3.960 0.000 0.000 0.244 244 G HA3 -0.183 3.777 3.960 0.000 0.000 0.244 244 G C 0.205 175.102 174.900 -0.004 0.000 1.005 244 G CA 0.375 45.475 45.100 -0.001 0.000 0.713 244 G HN 0.773 nan 8.290 nan 0.000 0.515 245 I N -0.870 119.691 120.570 -0.015 0.000 3.300 245 I HA 0.239 4.409 4.170 0.000 0.000 0.279 245 I C 1.047 177.153 176.117 -0.018 0.000 1.172 245 I CA 0.597 61.880 61.300 -0.029 0.000 1.431 245 I CB 0.058 38.022 38.000 -0.060 0.000 1.240 245 I HN 0.032 nan 8.210 nan 0.000 0.453 246 V N 2.582 122.489 119.914 -0.013 0.000 2.444 246 V HA 0.316 4.436 4.120 0.000 0.000 0.294 246 V C 0.376 176.484 176.094 0.024 0.000 1.022 246 V CA -0.530 61.778 62.300 0.013 0.000 0.850 246 V CB 2.403 34.230 31.823 0.006 0.000 0.992 246 V HN 0.119 nan 8.190 nan 0.000 0.426 247 D N 1.231 121.649 120.400 0.031 0.000 2.269 247 D HA 0.110 4.750 4.640 0.000 0.000 0.220 247 D C 0.103 176.422 176.300 0.031 0.000 0.962 247 D CA 0.868 54.884 54.000 0.026 0.000 0.884 247 D CB 0.615 41.427 40.800 0.021 0.000 1.023 247 D HN 0.529 nan 8.370 nan 0.000 0.484 248 D N 0.219 120.641 120.400 0.036 0.000 2.619 248 D HA 0.362 5.002 4.640 0.000 0.000 0.241 248 D C -0.552 175.776 176.300 0.048 0.000 1.087 248 D CA -0.473 53.547 54.000 0.032 0.000 0.851 248 D CB 2.993 43.801 40.800 0.013 0.000 1.474 248 D HN -0.041 nan 8.370 nan 0.000 0.478 249 I N 2.077 122.673 120.570 0.043 0.000 2.377 249 I HA 0.344 4.514 4.170 0.000 0.000 0.293 249 I C -1.118 174.965 176.117 -0.057 0.000 0.987 249 I CA -0.771 60.546 61.300 0.029 0.000 1.185 249 I CB 1.392 39.444 38.000 0.087 0.000 1.341 249 I HN 0.159 nan 8.210 nan 0.000 0.455 250 L N 9.181 130.304 121.223 -0.167 0.000 2.272 250 L HA 0.632 4.972 4.340 0.000 0.000 0.289 250 L C -0.997 175.743 176.870 -0.217 0.000 1.032 250 L CA -0.530 54.178 54.840 -0.219 0.000 0.810 250 L CB 1.300 43.123 42.059 -0.393 0.000 1.205 250 L HN 0.524 nan 8.230 nan 0.000 0.422 251 V N 0.778 120.676 119.914 -0.026 0.000 2.876 251 V HA 0.429 4.549 4.120 0.000 0.000 0.312 251 V C -0.798 175.447 176.094 0.252 0.000 1.085 251 V CA -0.916 61.409 62.300 0.043 0.000 0.945 251 V CB 1.575 33.397 31.823 -0.003 0.000 1.017 251 V HN 0.808 nan 8.190 nan 0.000 0.428 252 H N 2.764 121.910 119.070 0.126 0.000 2.969 252 H HA 0.589 5.145 4.556 0.000 0.000 0.269 252 H C 1.027 176.331 175.328 -0.041 0.000 1.223 252 H CA 0.570 56.680 56.048 0.103 0.000 1.400 252 H CB 0.980 30.770 29.762 0.047 0.000 1.500 252 H HN 1.024 nan 8.280 nan 0.000 0.486 253 G N 2.766 111.337 108.800 -0.382 0.000 3.141 253 G HA2 0.227 4.187 3.960 0.000 0.000 0.218 253 G HA3 0.227 4.187 3.960 0.000 0.000 0.218 253 G C 0.464 175.066 174.900 -0.497 0.000 1.170 253 G CA 0.475 45.368 45.100 -0.345 0.000 0.769 253 G HN 0.745 nan 8.290 nan 0.000 0.546 254 E N 0.607 120.272 120.200 -0.892 0.000 2.259 254 E HA 0.766 5.116 4.350 0.000 0.000 0.257 254 E C -2.835 173.560 176.600 -0.341 0.000 0.998 254 E CA -1.908 54.040 56.400 -0.754 0.000 0.866 254 E CB 0.770 29.639 29.700 -1.386 0.000 1.220 254 E HN 0.138 nan 8.360 nan 0.000 0.415 255 P HA 0.570 nan 4.420 nan 0.000 0.282 255 P C -0.629 176.780 177.300 0.181 0.000 1.287 255 P CA -0.486 62.649 63.100 0.060 0.000 0.792 255 P CB 0.609 32.336 31.700 0.044 0.000 1.163 256 I N -0.682 119.953 120.570 0.108 0.000 2.689 256 I HA 0.240 4.410 4.170 0.000 0.000 0.299 256 I C 0.458 176.603 176.117 0.045 0.000 1.059 256 I CA -0.959 60.381 61.300 0.066 0.000 1.055 256 I CB 1.981 39.974 38.000 -0.012 0.000 1.243 256 I HN 0.330 nan 8.210 nan 0.000 0.425 257 S N 2.382 118.106 115.700 0.039 0.000 2.558 257 S HA -0.005 4.465 4.470 0.000 0.000 0.287 257 S C 0.494 175.114 174.600 0.034 0.000 1.321 257 S CA -0.196 58.026 58.200 0.037 0.000 1.048 257 S CB 0.728 63.948 63.200 0.033 0.000 0.844 257 S HN 0.585 nan 8.310 nan 0.000 0.512 258 D N 1.783 122.203 120.400 0.034 0.000 2.178 258 D HA -0.052 4.588 4.640 0.000 0.000 0.202 258 D C 2.254 178.578 176.300 0.040 0.000 0.974 258 D CA 1.932 55.953 54.000 0.034 0.000 0.841 258 D CB -0.855 39.962 40.800 0.029 0.000 0.953 258 D HN 0.899 nan 8.370 nan 0.000 0.478 259 T N -1.443 113.135 114.554 0.039 0.000 2.821 259 T HA -0.097 4.253 4.350 0.000 0.000 0.267 259 T C 2.193 176.933 174.700 0.066 0.000 1.046 259 T CA 0.854 62.980 62.100 0.043 0.000 1.139 259 T CB -0.738 68.150 68.868 0.034 0.000 0.871 259 T HN -0.033 nan 8.240 nan 0.000 0.454 260 V N 1.861 121.820 119.914 0.076 0.000 2.295 260 V HA -0.150 3.970 4.120 0.000 0.000 0.246 260 V C 2.874 179.076 176.094 0.180 0.000 1.049 260 V CA 1.813 64.195 62.300 0.136 0.000 1.024 260 V CB -0.605 31.269 31.823 0.084 0.000 0.648 260 V HN 0.492 nan 8.190 nan 0.000 0.447 261 K N 0.011 120.466 120.400 0.092 0.000 2.074 261 K HA -0.238 4.082 4.320 0.000 0.000 0.209 261 K C 2.264 178.934 176.600 0.117 0.000 1.048 261 K CA 1.705 58.044 56.287 0.086 0.000 0.926 261 K CB -0.439 32.089 32.500 0.047 0.000 0.713 261 K HN 0.499 nan 8.250 nan 0.000 0.444 262 A N 1.501 124.374 122.820 0.088 0.000 1.898 262 A HA -0.188 4.132 4.320 0.000 0.000 0.216 262 A C 2.041 179.665 177.584 0.067 0.000 1.181 262 A CA 1.460 53.537 52.037 0.066 0.000 0.620 262 A CB -0.318 18.709 19.000 0.044 0.000 0.819 262 A HN 0.190 nan 8.150 nan 0.000 0.442 263 K N -1.669 118.779 120.400 0.078 0.000 2.057 263 K HA -0.164 4.156 4.320 0.000 0.000 0.207 263 K C 1.786 178.369 176.600 -0.028 0.000 1.049 263 K CA 1.651 57.948 56.287 0.016 0.000 0.931 263 K CB -0.288 32.212 32.500 -0.001 0.000 0.714 263 K HN 0.565 nan 8.250 nan 0.000 0.440 264 Y N 0.226 120.524 120.300 -0.003 0.000 2.293 264 Y HA -0.111 4.439 4.550 0.000 0.000 0.291 264 Y C 2.220 178.122 175.900 0.004 0.000 1.137 264 Y CA 1.131 59.230 58.100 -0.002 0.000 1.202 264 Y CB -0.255 38.202 38.460 -0.005 0.000 0.990 264 Y HN 0.154 nan 8.280 nan 0.000 0.537 265 A N 0.070 122.975 122.820 0.141 0.000 2.019 265 A HA -0.196 4.124 4.320 0.000 0.000 0.219 265 A C 2.141 179.752 177.584 0.044 0.000 1.164 265 A CA 1.433 53.520 52.037 0.084 0.000 0.644 265 A CB -0.470 18.571 19.000 0.067 0.000 0.805 265 A HN 0.387 nan 8.150 nan 0.000 0.449 266 K N -0.189 120.222 120.400 0.019 0.000 2.209 266 K HA -0.122 4.198 4.320 0.000 0.000 0.204 266 K C 0.722 177.314 176.600 -0.013 0.000 1.048 266 K CA 1.382 57.666 56.287 -0.005 0.000 0.940 266 K CB -0.058 32.426 32.500 -0.027 0.000 0.729 266 K HN 0.603 nan 8.250 nan 0.000 0.451 267 E N 0.596 120.786 120.200 -0.017 0.000 2.423 267 E HA 0.055 4.405 4.350 0.000 0.000 0.198 267 E C -0.745 175.869 176.600 0.023 0.000 1.038 267 E CA -0.102 56.289 56.400 -0.014 0.000 1.011 267 E CB 0.372 30.040 29.700 -0.053 0.000 1.118 267 E HN 0.110 nan 8.360 nan 0.000 0.451 268 K N -0.123 120.299 120.400 0.036 0.000 2.975 268 K HA -0.222 4.098 4.320 0.000 0.000 0.257 268 K C -0.271 176.372 176.600 0.071 0.000 1.005 268 K CA 0.478 56.794 56.287 0.049 0.000 0.738 268 K CB -1.523 30.998 32.500 0.035 0.000 1.236 268 K HN 0.212 nan 8.250 nan 0.000 0.483 269 A N 1.653 124.538 122.820 0.107 0.000 2.324 269 A HA 0.581 4.901 4.320 0.000 0.000 0.330 269 A C 0.122 177.788 177.584 0.136 0.000 1.165 269 A CA -0.535 51.590 52.037 0.147 0.000 0.813 269 A CB 0.771 19.931 19.000 0.267 0.000 1.197 269 A HN 0.344 nan 8.150 nan 0.000 0.484 270 E N 1.390 121.644 120.200 0.090 0.000 2.429 270 E HA 0.608 4.958 4.350 0.000 0.000 0.276 270 E C -3.064 173.546 176.600 0.016 0.000 0.953 270 E CA -2.346 54.087 56.400 0.055 0.000 0.787 270 E CB 1.030 30.766 29.700 0.061 0.000 1.307 270 E HN 0.272 nan 8.360 nan 0.000 0.458 271 P HA 0.005 nan 4.420 nan 0.000 0.266 271 P C -0.555 176.757 177.300 0.020 0.000 1.195 271 P CA -0.290 62.795 63.100 -0.025 0.000 0.768 271 P CB 0.529 32.219 31.700 -0.016 0.000 0.838 272 V N 5.494 125.413 119.914 0.009 0.000 2.415 272 V HA 0.025 4.145 4.120 0.000 0.000 0.267 272 V C 0.663 176.776 176.094 0.033 0.000 1.042 272 V CA -0.240 62.086 62.300 0.043 0.000 1.000 272 V CB -0.280 31.520 31.823 -0.039 0.000 1.015 272 V HN 0.377 nan 8.190 nan 0.000 0.478 273 I N 6.269 126.873 120.570 0.057 0.000 2.598 273 I HA 0.042 4.212 4.170 0.000 0.000 0.284 273 I C 0.407 176.541 176.117 0.029 0.000 1.140 273 I CA 0.349 61.671 61.300 0.038 0.000 1.420 273 I CB 0.775 38.802 38.000 0.046 0.000 1.387 273 I HN 0.210 nan 8.210 nan 0.000 0.553 274 V N 6.900 126.814 119.914 0.001 0.000 2.372 274 V HA 0.091 4.211 4.120 0.000 0.000 0.261 274 V C -0.071 176.014 176.094 -0.015 0.000 1.055 274 V CA -0.725 61.568 62.300 -0.012 0.000 0.930 274 V CB 0.585 32.384 31.823 -0.040 0.000 1.031 274 V HN 0.720 nan 8.190 nan 0.000 0.479 275 D N 2.682 123.084 120.400 0.003 0.000 2.485 275 D HA 0.190 4.830 4.640 0.000 0.000 0.221 275 D C 0.610 176.898 176.300 -0.021 0.000 1.112 275 D CA -0.637 53.365 54.000 0.004 0.000 0.911 275 D CB 1.385 42.206 40.800 0.035 0.000 1.019 275 D HN 0.470 nan 8.370 nan 0.000 0.516 276 E N 0.716 120.858 120.200 -0.098 0.000 2.110 276 E HA -0.187 4.163 4.350 0.000 0.000 0.193 276 E C 0.927 177.440 176.600 -0.145 0.000 0.988 276 E CA 1.153 57.460 56.400 -0.156 0.000 0.804 276 E CB 0.039 29.590 29.700 -0.248 0.000 0.745 276 E HN 0.617 nan 8.360 nan 0.000 0.458 277 H N -0.108 118.966 119.070 0.006 0.000 2.326 277 H HA -0.009 4.547 4.556 0.000 0.000 0.301 277 H C 1.875 177.208 175.328 0.009 0.000 1.081 277 H CA 1.278 57.330 56.048 0.006 0.000 1.334 277 H CB 0.192 29.957 29.762 0.004 0.000 1.385 277 H HN -0.046 nan 8.280 nan 0.000 0.504 278 K N 0.401 120.872 120.400 0.118 0.000 2.148 278 K HA -0.095 4.225 4.320 0.000 0.000 0.204 278 K C 2.030 178.661 176.600 0.052 0.000 1.050 278 K CA 0.839 57.169 56.287 0.072 0.000 0.942 278 K CB 0.003 32.536 32.500 0.055 0.000 0.724 278 K HN 0.245 nan 8.250 nan 0.000 0.446 279 L N 0.667 121.914 121.223 0.041 0.000 2.056 279 L HA -0.220 4.120 4.340 0.000 0.000 0.207 279 L C 2.587 179.478 176.870 0.034 0.000 1.078 279 L CA 1.191 56.053 54.840 0.036 0.000 0.749 279 L CB -0.392 41.681 42.059 0.023 0.000 0.901 279 L HN -0.041 nan 8.230 nan 0.000 0.433 280 K N -0.149 120.270 120.400 0.031 0.000 2.057 280 K HA -0.103 4.217 4.320 0.000 0.000 0.207 280 K C 2.219 178.844 176.600 0.042 0.000 1.049 280 K CA 1.119 57.428 56.287 0.036 0.000 0.931 280 K CB -0.859 31.669 32.500 0.047 0.000 0.714 280 K HN 0.506 nan 8.250 nan 0.000 0.440 281 A N 0.590 123.440 122.820 0.051 0.000 2.024 281 A HA -0.046 4.274 4.320 0.000 0.000 0.220 281 A C 2.082 179.684 177.584 0.030 0.000 1.164 281 A CA 1.519 53.580 52.037 0.040 0.000 0.643 281 A CB -0.534 18.491 19.000 0.042 0.000 0.806 281 A HN 0.408 nan 8.150 nan 0.000 0.451 282 L N -1.365 119.877 121.223 0.032 0.000 2.610 282 L HA 0.134 4.474 4.340 0.000 0.000 0.232 282 L C 1.632 178.516 176.870 0.024 0.000 1.149 282 L CA 0.545 55.401 54.840 0.027 0.000 0.872 282 L CB -0.245 41.833 42.059 0.031 0.000 0.992 282 L HN 0.609 nan 8.230 nan 0.000 0.447 283 G N 0.563 109.379 108.800 0.025 0.000 2.132 283 G HA2 -0.229 3.731 3.960 0.000 0.000 0.234 283 G HA3 -0.229 3.731 3.960 0.000 0.000 0.234 283 G C 0.149 175.062 174.900 0.022 0.000 0.989 283 G CA 0.149 45.262 45.100 0.022 0.000 0.676 283 G HN 0.237 nan 8.290 nan 0.000 0.522 284 V N -1.721 118.209 119.914 0.027 0.000 2.881 284 V HA 0.989 5.109 4.120 0.000 0.000 0.316 284 V C 0.957 177.067 176.094 0.026 0.000 1.070 284 V CA -0.408 61.910 62.300 0.029 0.000 0.976 284 V CB 1.658 33.506 31.823 0.042 0.000 1.038 284 V HN 1.243 nan 8.190 nan 0.000 0.446 285 G N 0.796 109.610 108.800 0.023 0.000 2.503 285 G HA2 0.501 4.461 3.960 0.000 0.000 0.257 285 G HA3 0.501 4.461 3.960 0.000 0.000 0.257 285 G C -0.240 174.671 174.900 0.018 0.000 1.214 285 G CA -0.243 44.868 45.100 0.018 0.000 0.839 285 G HN 0.899 nan 8.290 nan 0.000 0.559 286 T N 1.640 116.201 114.554 0.012 0.000 2.791 286 T HA 0.388 4.738 4.350 0.000 0.000 0.288 286 T C 0.101 174.814 174.700 0.021 0.000 0.999 286 T CA -0.041 62.064 62.100 0.009 0.000 0.952 286 T CB 0.650 69.514 68.868 -0.007 0.000 0.938 286 T HN 0.320 nan 8.240 nan 0.000 0.444 287 I N 3.065 123.659 120.570 0.040 0.000 2.306 287 I HA 0.364 4.534 4.170 0.000 0.000 0.288 287 I C 0.426 176.653 176.117 0.183 0.000 1.036 287 I CA -0.331 61.027 61.300 0.097 0.000 1.221 287 I CB 1.108 39.172 38.000 0.106 0.000 1.385 287 I HN 0.444 nan 8.210 nan 0.000 0.472 288 S N 5.123 120.891 115.700 0.112 0.000 2.454 288 S HA 0.610 5.080 4.470 0.000 0.000 0.306 288 S C -0.962 173.581 174.600 -0.094 0.000 1.100 288 S CA -0.332 57.905 58.200 0.061 0.000 1.087 288 S CB 1.188 64.358 63.200 -0.051 0.000 1.019 288 S HN 0.662 nan 8.310 nan 0.000 0.480 289 D N 1.182 121.408 120.400 -0.289 0.000 2.738 289 D HA 0.201 4.841 4.640 0.000 0.000 0.308 289 D C -1.783 174.106 176.300 -0.685 0.000 1.311 289 D CA -0.471 53.144 54.000 -0.641 0.000 0.799 289 D CB 0.594 40.700 40.800 -1.158 0.000 1.332 289 D HN 0.525 nan 8.370 nan 0.000 0.441 290 Y N 1.329 121.347 120.300 -0.470 0.000 2.624 290 Y HA 0.240 4.790 4.550 0.000 0.000 0.354 290 Y C 0.655 176.470 175.900 -0.141 0.000 1.051 290 Y CA 0.052 58.038 58.100 -0.189 0.000 1.377 290 Y CB 0.118 38.522 38.460 -0.094 0.000 1.168 290 Y HN 0.184 nan 8.280 nan 0.000 0.525 291 F N 1.199 121.405 119.950 0.427 0.000 2.706 291 F HA 0.219 4.746 4.527 0.000 0.000 0.313 291 F C 0.279 176.189 175.800 0.183 0.000 1.096 291 F CA -0.587 57.584 58.000 0.285 0.000 1.219 291 F CB 0.394 39.566 39.000 0.287 0.000 1.051 291 F HN 0.212 nan 8.300 nan 0.000 0.568 292 V N -1.039 118.997 119.914 0.202 0.000 2.864 292 V HA 0.747 4.867 4.120 0.000 0.000 0.314 292 V C -0.627 175.457 176.094 -0.017 0.000 1.073 292 V CA -1.109 61.140 62.300 -0.085 0.000 0.956 292 V CB 2.390 33.937 31.823 -0.459 0.000 1.023 292 V HN -0.022 nan 8.190 nan 0.000 0.435 293 L N 2.015 123.221 121.223 -0.028 0.000 2.323 293 L HA 0.712 5.052 4.340 0.000 0.000 0.265 293 L C 0.051 176.906 176.870 -0.025 0.000 1.012 293 L CA -0.481 54.358 54.840 -0.002 0.000 0.820 293 L CB 2.107 44.180 42.059 0.024 0.000 1.334 293 L HN 0.984 nan 8.230 nan 0.000 0.427 297 D N 0.126 120.542 120.400 0.027 0.000 2.368 297 D HA 0.304 4.944 4.640 0.000 0.000 0.218 297 D C -0.758 175.596 176.300 0.089 0.000 1.112 297 D CA 0.228 54.254 54.000 0.044 0.000 0.834 297 D CB 0.620 41.434 40.800 0.023 0.000 0.953 297 D HN 0.014 nan 8.370 nan 0.000 0.505 298 V N 0.871 120.836 119.914 0.084 0.000 2.834 298 V HA 0.370 4.490 4.120 0.000 0.000 0.313 298 V C -0.265 175.909 176.094 0.133 0.000 1.060 298 V CA -0.967 61.419 62.300 0.145 0.000 0.989 298 V CB 1.977 33.844 31.823 0.074 0.000 1.041 298 V HN -0.046 nan 8.190 nan 0.000 0.459 299 L N 4.752 126.073 121.223 0.163 0.000 2.294 299 L HA 0.608 4.948 4.340 0.000 0.000 0.283 299 L C -0.135 176.686 176.870 -0.082 0.000 1.015 299 L CA 0.075 54.892 54.840 -0.037 0.000 0.831 299 L CB 0.603 42.514 42.059 -0.246 0.000 1.217 299 L HN 0.557 nan 8.230 nan 0.000 0.420 300 R N 2.413 122.857 120.500 -0.093 0.000 2.807 300 R HA 0.409 4.749 4.340 0.000 0.000 0.276 300 R C -0.764 175.464 176.300 -0.120 0.000 0.979 300 R CA -1.064 54.987 56.100 -0.081 0.000 0.928 300 R CB 1.395 31.697 30.300 0.003 0.000 1.191 300 R HN 0.602 nan 8.270 nan 0.000 0.471 301 H N 0.641 119.698 119.070 -0.022 0.000 2.790 301 H HA 0.026 4.582 4.556 0.000 0.000 0.358 301 H C 0.584 175.932 175.328 0.034 0.000 1.103 301 H CA 0.408 56.455 56.048 -0.002 0.000 1.426 301 H CB 0.645 30.383 29.762 -0.041 0.000 1.424 301 H HN 0.230 nan 8.280 nan 0.000 0.599 302 N N 2.144 120.984 118.700 0.234 0.000 2.482 302 N HA 0.048 4.788 4.740 0.000 0.000 0.242 302 N C 0.572 176.184 175.510 0.169 0.000 1.100 302 N CA 0.070 53.230 53.050 0.184 0.000 0.946 302 N CB 0.513 39.124 38.487 0.207 0.000 1.227 302 N HN 0.738 nan 8.380 nan 0.000 0.508 303 A N 3.107 125.998 122.820 0.118 0.000 1.948 303 A HA -0.177 4.143 4.320 0.000 0.000 0.220 303 A C 2.233 179.862 177.584 0.075 0.000 1.177 303 A CA 1.871 53.950 52.037 0.070 0.000 0.636 303 A CB -0.445 18.597 19.000 0.071 0.000 0.815 303 A HN 0.658 nan 8.150 nan 0.000 0.449 304 S N -0.559 115.233 115.700 0.153 0.000 2.345 304 S HA -0.134 4.336 4.470 0.000 0.000 0.220 304 S C 2.018 176.732 174.600 0.191 0.000 1.031 304 S CA 1.489 59.836 58.200 0.246 0.000 0.996 304 S CB -0.255 63.087 63.200 0.237 0.000 0.882 304 S HN 0.610 nan 8.310 nan 0.000 0.445 305 K N 0.659 121.176 120.400 0.195 0.000 2.032 305 K HA -0.068 4.252 4.320 0.000 0.000 0.209 305 K C 2.117 178.876 176.600 0.264 0.000 1.048 305 K CA 1.271 57.701 56.287 0.239 0.000 0.927 305 K CB -0.497 32.171 32.500 0.279 0.000 0.712 305 K HN 0.152 nan 8.250 nan 0.000 0.441 306 V N 1.083 121.109 119.914 0.187 0.000 2.287 306 V HA -0.265 3.855 4.120 0.000 0.000 0.248 306 V C 2.209 178.199 176.094 -0.173 0.000 1.053 306 V CA 1.891 64.141 62.300 -0.084 0.000 1.027 306 V CB -0.416 31.250 31.823 -0.260 0.000 0.646 306 V HN 0.291 nan 8.190 nan 0.000 0.447 307 S N -0.075 115.476 115.700 -0.249 0.000 2.370 307 S HA -0.274 4.196 4.470 0.000 0.000 0.226 307 S C 1.968 176.256 174.600 -0.519 0.000 1.033 307 S CA 1.980 59.870 58.200 -0.516 0.000 1.011 307 S CB -0.379 62.229 63.200 -0.986 0.000 0.852 307 S HN 0.902 nan 8.310 nan 0.000 0.457 308 E N 1.613 121.620 120.200 -0.322 0.000 2.107 308 E HA -0.054 4.296 4.350 0.000 0.000 0.191 308 E C 2.114 178.705 176.600 -0.015 0.000 0.982 308 E CA 1.019 57.370 56.400 -0.083 0.000 0.809 308 E CB -0.380 29.410 29.700 0.151 0.000 0.756 308 E HN 0.445 nan 8.360 nan 0.000 0.459 309 A N 2.449 125.288 122.820 0.032 0.000 1.930 309 A HA -0.088 4.232 4.320 0.000 0.000 0.217 309 A C 2.390 179.967 177.584 -0.012 0.000 1.175 309 A CA 1.404 53.485 52.037 0.074 0.000 0.627 309 A CB -0.852 18.277 19.000 0.216 0.000 0.815 309 A HN 0.586 nan 8.150 nan 0.000 0.443 310 I N -3.516 117.000 120.570 -0.090 0.000 3.059 310 I HA 0.091 4.261 4.170 0.000 0.000 0.270 310 I C 1.355 177.425 176.117 -0.078 0.000 1.238 310 I CA 0.913 62.153 61.300 -0.100 0.000 1.478 310 I CB -0.128 37.784 38.000 -0.146 0.000 1.097 310 I HN 0.143 nan 8.210 nan 0.000 0.455 311 L N 1.637 122.809 121.223 -0.084 0.000 2.592 311 L HA 0.254 4.594 4.340 0.000 0.000 0.227 311 L C 1.652 178.519 176.870 -0.004 0.000 1.127 311 L CA 0.130 54.941 54.840 -0.048 0.000 0.884 311 L CB -0.595 41.429 42.059 -0.059 0.000 1.065 311 L HN 0.423 nan 8.230 nan 0.000 0.457 312 E N 0.000 120.202 120.200 0.003 0.000 2.725 312 E HA 0.000 4.350 4.350 0.000 0.000 0.291 312 E CA 0.000 56.412 56.400 0.021 0.000 0.976 312 E CB 0.000 29.718 29.700 0.031 0.000 0.812 312 E HN 0.000 nan 8.360 nan 0.000 0.440