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 1xwo_1_D DATA FIRST_RESID 17 DATA SEQUENCE TDPIMQMLST SMSTEQRLSE VDIQASIAYA KALEKAGILT KTELEKILSG DATA SEQUENCE LEKISEEWSK GVFVVTQSDE DIHTANERRL KELIGDIAGK LNTGRSRNEQ DATA SEQUENCE VVTDLKLFMK NSLSVISTHL LQLIKTLVER AAIEIDVILP GYTHLQKAQP DATA SEQUENCE IRWSQFLLSH AVALTRDSER LGEVKRRINV LPLGSGALAG NPLDIDREML DATA SEQUENCE RSELDFASIS LNSMDAISER DFVVEFLSVA TLLMIHLSKM AEDLIIYSTS DATA SEQUENCE EFGFLTLSDA FSTGSSLMPQ KKNPDSLELI RSKAGRVFGR LASILMVLKG DATA SEQUENCE LPSTYNKDLQ EDKEAVFDVV DTLTAVLQVA TGVISTLQIS KENMEKALTP DATA SEQUENCE EMLSTDLALY LVRKGMPFRQ AHTASGKAVH LAETKGITIN NLTLEDLKSI DATA SEQUENCE SPLFSSDVSQ VFNFVNSVEQ YTAMGGTAKS SVTTQIEHLR ELMKKQKEQ 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.703 174.700 0.005 0.000 1.109 17 T CA 0.000 62.103 62.100 0.006 0.000 1.349 17 T CB 0.000 68.873 68.868 0.008 0.000 0.612 18 D N 5.570 125.973 120.400 0.004 0.000 2.487 18 D HA 0.208 4.849 4.640 0.003 0.000 0.243 18 D C -0.591 175.711 176.300 0.003 0.000 1.154 18 D CA -1.361 52.641 54.000 0.003 0.000 0.876 18 D CB 1.307 42.108 40.800 0.001 0.000 1.161 18 D HN 0.275 nan 8.370 nan 0.000 0.478 19 P HA -0.169 nan 4.420 nan 0.000 0.218 19 P C 1.495 178.797 177.300 0.003 0.000 1.148 19 P CA 1.046 64.149 63.100 0.005 0.000 0.822 19 P CB 0.203 31.905 31.700 0.005 0.000 0.784 20 I N -0.430 120.141 120.570 0.002 0.000 2.179 20 I HA -0.202 3.969 4.170 0.003 0.000 0.242 20 I C 2.959 179.075 176.117 -0.001 0.000 1.088 20 I CA 1.411 62.711 61.300 0.000 0.000 1.357 20 I CB -0.729 37.270 38.000 -0.001 0.000 1.051 20 I HN -0.137 nan 8.210 nan 0.000 0.409 21 M N 0.252 119.851 119.600 -0.001 0.000 2.202 21 M HA -0.260 4.222 4.480 0.003 0.000 0.262 21 M C 2.266 178.565 176.300 -0.001 0.000 1.063 21 M CA 1.708 57.007 55.300 -0.002 0.000 1.097 21 M CB -0.137 32.462 32.600 -0.001 0.000 1.382 21 M HN 0.205 nan 8.290 nan 0.000 0.413 22 Q N 0.012 119.813 119.800 0.002 0.000 2.234 22 Q HA -0.151 4.190 4.340 0.003 0.000 0.206 22 Q C 1.536 177.538 176.000 0.002 0.000 0.980 22 Q CA 1.330 57.135 55.803 0.004 0.000 0.869 22 Q CB -0.363 28.380 28.738 0.007 0.000 0.912 22 Q HN 0.655 nan 8.270 nan 0.000 0.436 23 M N 0.255 119.855 119.600 0.001 0.000 2.639 23 M HA 0.004 4.486 4.480 0.003 0.000 0.220 23 M C 0.211 176.507 176.300 -0.006 0.000 1.155 23 M CA 0.325 55.625 55.300 -0.000 0.000 1.003 23 M CB 0.237 32.837 32.600 0.000 0.000 1.725 23 M HN 0.028 nan 8.290 nan 0.000 0.489 24 L N -1.581 119.637 121.223 -0.009 0.000 3.016 24 L HA 0.149 4.491 4.340 0.003 0.000 0.267 24 L C 1.421 178.279 176.870 -0.020 0.000 1.182 24 L CA 0.169 54.999 54.840 -0.016 0.000 0.997 24 L CB 0.276 42.325 42.059 -0.018 0.000 1.354 24 L HN 0.216 nan 8.230 nan 0.000 0.569 25 S N -4.792 110.899 115.700 -0.015 0.000 3.102 25 S HA 0.119 4.591 4.470 0.003 0.000 0.265 25 S C 0.775 175.365 174.600 -0.016 0.000 1.072 25 S CA -0.165 58.024 58.200 -0.018 0.000 0.946 25 S CB 0.104 63.299 63.200 -0.009 0.000 0.901 25 S HN 0.032 nan 8.310 nan 0.000 0.437 26 T N 3.957 118.508 114.554 -0.004 0.000 2.784 26 T HA 0.504 4.856 4.350 0.003 0.000 0.291 26 T C -0.401 174.305 174.700 0.009 0.000 0.942 26 T CA 0.592 62.695 62.100 0.006 0.000 1.161 26 T CB 0.331 69.207 68.868 0.014 0.000 0.885 26 T HN 0.594 nan 8.240 nan 0.000 0.534 27 S N 3.047 118.755 115.700 0.014 0.000 2.730 27 S HA 0.164 4.636 4.470 0.003 0.000 0.150 27 S C 1.123 175.748 174.600 0.042 0.000 1.139 27 S CA -0.710 57.505 58.200 0.024 0.000 1.155 27 S CB -0.182 63.022 63.200 0.007 0.000 1.682 27 S HN 0.608 nan 8.310 nan 0.000 0.452 28 M N 1.725 121.365 119.600 0.067 0.000 2.108 28 M HA -0.209 4.272 4.480 0.003 0.000 0.257 28 M C 2.714 179.078 176.300 0.107 0.000 1.071 28 M CA 2.265 57.629 55.300 0.107 0.000 1.093 28 M CB -0.704 31.990 32.600 0.157 0.000 1.345 28 M HN 0.787 nan 8.290 nan 0.000 0.403 29 S N 0.066 115.823 115.700 0.094 0.000 2.368 29 S HA -0.242 4.230 4.470 0.003 0.000 0.226 29 S C 1.952 176.604 174.600 0.086 0.000 1.044 29 S CA 2.272 60.526 58.200 0.089 0.000 1.062 29 S CB -1.518 61.724 63.200 0.071 0.000 0.931 29 S HN 0.673 nan 8.310 nan 0.000 0.440 30 T N -0.745 113.862 114.554 0.089 0.000 2.896 30 T HA 0.094 4.445 4.350 0.003 0.000 0.263 30 T C 1.779 176.592 174.700 0.188 0.000 1.050 30 T CA 0.893 63.082 62.100 0.149 0.000 1.140 30 T CB -0.416 68.514 68.868 0.104 0.000 0.877 30 T HN 0.343 nan 8.240 nan 0.000 0.457 31 E N 1.615 121.863 120.200 0.080 0.000 2.031 31 E HA -0.173 4.178 4.350 0.003 0.000 0.193 31 E C 2.429 179.012 176.600 -0.028 0.000 0.994 31 E CA 1.293 57.711 56.400 0.030 0.000 0.800 31 E CB -0.475 29.215 29.700 -0.016 0.000 0.752 31 E HN 0.671 nan 8.360 nan 0.000 0.447 32 Q N 0.316 120.084 119.800 -0.053 0.000 2.250 32 Q HA -0.258 4.084 4.340 0.003 0.000 0.215 32 Q C 2.140 177.962 176.000 -0.297 0.000 1.002 32 Q CA 1.980 57.660 55.803 -0.206 0.000 0.910 32 Q CB -0.334 28.405 28.738 0.002 0.000 0.939 32 Q HN 0.227 nan 8.270 nan 0.000 0.416 33 R N 0.021 120.399 120.500 -0.203 0.000 2.127 33 R HA -0.127 4.215 4.340 0.003 0.000 0.238 33 R C 1.871 178.051 176.300 -0.201 0.000 1.134 33 R CA 1.025 56.958 56.100 -0.278 0.000 0.975 33 R CB -0.305 29.580 30.300 -0.691 0.000 0.865 33 R HN 0.324 nan 8.270 nan 0.000 0.447 34 L N 1.269 122.396 121.223 -0.159 0.000 2.599 34 L HA -0.010 4.332 4.340 0.003 0.000 0.230 34 L C 2.402 179.159 176.870 -0.188 0.000 1.141 34 L CA 0.103 54.903 54.840 -0.067 0.000 0.877 34 L CB -0.348 41.724 42.059 0.022 0.000 1.009 34 L HN 0.229 nan 8.230 nan 0.000 0.447 35 S N 0.688 116.120 115.700 -0.448 0.000 2.377 35 S HA -0.320 4.151 4.470 0.003 0.000 0.224 35 S C 1.892 176.211 174.600 -0.468 0.000 1.042 35 S CA 1.840 59.566 58.200 -0.789 0.000 1.086 35 S CB -0.340 61.794 63.200 -1.776 0.000 0.995 35 S HN 0.445 nan 8.310 nan 0.000 0.428 36 E N 1.378 121.366 120.200 -0.353 0.000 2.058 36 E HA -0.118 4.234 4.350 0.003 0.000 0.194 36 E C 2.189 178.738 176.600 -0.086 0.000 0.997 36 E CA 1.777 58.077 56.400 -0.167 0.000 0.801 36 E CB -0.791 28.843 29.700 -0.111 0.000 0.746 36 E HN 0.658 nan 8.360 nan 0.000 0.450 37 V N -0.579 119.304 119.914 -0.050 0.000 2.594 37 V HA -0.205 3.917 4.120 0.003 0.000 0.253 37 V C 2.010 178.102 176.094 -0.004 0.000 1.069 37 V CA 2.398 64.700 62.300 0.004 0.000 1.082 37 V CB -0.749 31.125 31.823 0.084 0.000 0.680 37 V HN 0.240 nan 8.190 nan 0.000 0.469 38 D N 0.150 120.527 120.400 -0.039 0.000 2.149 38 D HA -0.114 4.528 4.640 0.003 0.000 0.201 38 D C 1.806 178.079 176.300 -0.046 0.000 0.972 38 D CA 1.316 55.286 54.000 -0.051 0.000 0.835 38 D CB -0.170 40.597 40.800 -0.056 0.000 0.966 38 D HN 0.410 nan 8.370 nan 0.000 0.476 39 I N 0.491 121.037 120.570 -0.039 0.000 2.208 39 I HA -0.202 3.969 4.170 0.003 0.000 0.245 39 I C 2.261 178.383 176.117 0.009 0.000 1.097 39 I CA 1.160 62.459 61.300 -0.002 0.000 1.363 39 I CB -0.401 37.607 38.000 0.013 0.000 1.051 39 I HN 0.073 nan 8.210 nan 0.000 0.413 40 Q N 0.288 120.090 119.800 0.004 0.000 2.123 40 Q HA -0.025 4.317 4.340 0.003 0.000 0.199 40 Q C 2.220 178.241 176.000 0.035 0.000 0.966 40 Q CA 1.724 57.538 55.803 0.017 0.000 0.845 40 Q CB -0.393 28.349 28.738 0.007 0.000 0.907 40 Q HN 0.508 nan 8.270 nan 0.000 0.439 41 A N -0.737 122.100 122.820 0.028 0.000 1.978 41 A HA -0.175 4.146 4.320 0.003 0.000 0.220 41 A C 2.250 179.860 177.584 0.043 0.000 1.170 41 A CA 1.897 53.956 52.037 0.037 0.000 0.636 41 A CB -0.561 18.436 19.000 -0.005 0.000 0.810 41 A HN 0.393 nan 8.150 nan 0.000 0.448 42 S N -0.233 115.482 115.700 0.024 0.000 2.348 42 S HA -0.015 4.457 4.470 0.003 0.000 0.219 42 S C 1.801 176.454 174.600 0.088 0.000 1.033 42 S CA 1.120 59.352 58.200 0.054 0.000 0.974 42 S CB -0.475 62.739 63.200 0.023 0.000 0.868 42 S HN 0.532 nan 8.310 nan 0.000 0.459 43 I N 2.022 122.627 120.570 0.059 0.000 2.236 43 I HA -0.305 3.867 4.170 0.003 0.000 0.249 43 I C 2.641 178.790 176.117 0.054 0.000 1.102 43 I CA 1.248 62.578 61.300 0.050 0.000 1.365 43 I CB -0.476 37.546 38.000 0.036 0.000 1.051 43 I HN 0.283 nan 8.210 nan 0.000 0.420 44 A N -0.080 122.783 122.820 0.070 0.000 1.872 44 A HA -0.258 4.064 4.320 0.003 0.000 0.214 44 A C 2.255 179.888 177.584 0.080 0.000 1.187 44 A CA 1.294 53.374 52.037 0.072 0.000 0.614 44 A CB -1.010 18.045 19.000 0.092 0.000 0.826 44 A HN 0.436 nan 8.150 nan 0.000 0.442 45 Y N 0.744 121.040 120.300 -0.007 0.000 2.128 45 Y HA -0.146 4.405 4.550 0.002 0.000 0.284 45 Y C 2.728 178.621 175.900 -0.011 0.000 1.154 45 Y CA 1.113 59.204 58.100 -0.015 0.000 1.149 45 Y CB -0.639 37.805 38.460 -0.026 0.000 0.976 45 Y HN 0.340 nan 8.280 nan 0.000 0.505 46 A N 0.538 123.387 122.820 0.047 0.000 1.849 46 A HA -0.300 4.022 4.320 0.003 0.000 0.217 46 A C 2.268 179.807 177.584 -0.075 0.000 1.202 46 A CA 2.481 54.511 52.037 -0.012 0.000 0.629 46 A CB -0.834 18.186 19.000 0.033 0.000 0.834 46 A HN 0.504 nan 8.150 nan 0.000 0.447 47 K N -0.562 119.812 120.400 -0.043 0.000 2.077 47 K HA -0.236 4.086 4.320 0.003 0.000 0.213 47 K C 2.285 178.832 176.600 -0.088 0.000 1.051 47 K CA 1.515 57.774 56.287 -0.048 0.000 0.929 47 K CB -0.453 32.032 32.500 -0.024 0.000 0.715 47 K HN 0.502 nan 8.250 nan 0.000 0.451 48 A N 1.345 124.084 122.820 -0.135 0.000 1.930 48 A HA -0.119 4.203 4.320 0.003 0.000 0.217 48 A C 2.171 179.608 177.584 -0.245 0.000 1.175 48 A CA 1.130 53.056 52.037 -0.185 0.000 0.627 48 A CB -0.571 18.290 19.000 -0.231 0.000 0.815 48 A HN 0.179 nan 8.150 nan 0.000 0.443 49 L N -0.432 120.591 121.223 -0.334 0.000 2.042 49 L HA -0.235 4.106 4.340 0.003 0.000 0.210 49 L C 2.786 179.567 176.870 -0.147 0.000 1.076 49 L CA 1.874 56.539 54.840 -0.292 0.000 0.749 49 L CB -0.369 41.540 42.059 -0.250 0.000 0.893 49 L HN 0.587 nan 8.230 nan 0.000 0.432 50 E N 1.052 121.187 120.200 -0.108 0.000 2.001 50 E HA -0.319 4.033 4.350 0.003 0.000 0.195 50 E C 2.116 178.678 176.600 -0.063 0.000 1.002 50 E CA 1.774 58.135 56.400 -0.066 0.000 0.819 50 E CB -0.160 29.511 29.700 -0.048 0.000 0.769 50 E HN 0.320 nan 8.360 nan 0.000 0.454 51 K N 0.021 120.382 120.400 -0.066 0.000 2.366 51 K HA -0.167 4.155 4.320 0.003 0.000 0.202 51 K C 1.753 178.319 176.600 -0.057 0.000 1.045 51 K CA 1.249 57.503 56.287 -0.055 0.000 0.934 51 K CB -0.196 32.271 32.500 -0.054 0.000 0.746 51 K HN 0.199 nan 8.250 nan 0.000 0.470 52 A N 0.058 122.833 122.820 -0.076 0.000 2.123 52 A HA 0.170 4.492 4.320 0.003 0.000 0.214 52 A C 1.308 178.864 177.584 -0.047 0.000 1.152 52 A CA 0.850 52.846 52.037 -0.068 0.000 0.728 52 A CB -0.265 18.678 19.000 -0.095 0.000 0.814 52 A HN 0.522 nan 8.150 nan 0.000 0.464 53 G N -1.061 107.712 108.800 -0.044 0.000 2.203 53 G HA2 -0.195 3.767 3.960 0.003 0.000 0.231 53 G HA3 -0.195 3.767 3.960 0.003 0.000 0.231 53 G C 0.426 175.310 174.900 -0.027 0.000 1.058 53 G CA 0.376 45.457 45.100 -0.030 0.000 0.781 53 G HN 0.507 nan 8.290 nan 0.000 0.496 54 I N -1.461 119.089 120.570 -0.034 0.000 4.124 54 I HA 0.319 4.491 4.170 0.003 0.000 0.311 54 I C 0.383 176.489 176.117 -0.019 0.000 1.259 54 I CA 0.120 61.405 61.300 -0.024 0.000 1.315 54 I CB 0.192 38.174 38.000 -0.030 0.000 1.223 54 I HN 0.023 nan 8.210 nan 0.000 0.441 55 L N 1.969 123.176 121.223 -0.027 0.000 2.362 55 L HA 0.381 4.723 4.340 0.003 0.000 0.275 55 L C 0.133 176.992 176.870 -0.018 0.000 0.998 55 L CA -0.165 54.664 54.840 -0.018 0.000 0.820 55 L CB 1.601 43.648 42.059 -0.021 0.000 1.270 55 L HN 0.159 nan 8.230 nan 0.000 0.415 56 T N -1.133 113.415 114.554 -0.010 0.000 2.904 56 T HA 0.184 4.536 4.350 0.003 0.000 0.290 56 T C 1.122 175.817 174.700 -0.009 0.000 1.018 56 T CA -0.560 61.535 62.100 -0.009 0.000 1.075 56 T CB 1.787 70.652 68.868 -0.005 0.000 0.986 56 T HN 0.503 nan 8.240 nan 0.000 0.523 57 K N 0.854 121.248 120.400 -0.009 0.000 2.089 57 K HA -0.166 4.155 4.320 0.003 0.000 0.210 57 K C 2.361 178.959 176.600 -0.003 0.000 1.048 57 K CA 2.307 58.589 56.287 -0.007 0.000 0.926 57 K CB -1.172 31.324 32.500 -0.007 0.000 0.714 57 K HN 0.799 nan 8.250 nan 0.000 0.448 58 T N 0.053 114.606 114.554 -0.002 0.000 2.746 58 T HA -0.118 4.234 4.350 0.003 0.000 0.267 58 T C 1.371 176.073 174.700 0.003 0.000 1.039 58 T CA 1.736 63.836 62.100 0.001 0.000 1.142 58 T CB -0.153 68.716 68.868 0.001 0.000 0.866 58 T HN 0.431 nan 8.240 nan 0.000 0.444 59 E N 0.688 120.890 120.200 0.002 0.000 2.017 59 E HA -0.090 4.262 4.350 0.003 0.000 0.193 59 E C 2.277 178.881 176.600 0.006 0.000 0.997 59 E CA 1.185 57.589 56.400 0.005 0.000 0.804 59 E CB -0.446 29.257 29.700 0.004 0.000 0.757 59 E HN 0.439 nan 8.360 nan 0.000 0.448 60 L N 1.739 122.963 121.223 0.001 0.000 1.957 60 L HA -0.326 4.016 4.340 0.003 0.000 0.228 60 L C 2.363 179.237 176.870 0.007 0.000 1.086 60 L CA 1.974 56.815 54.840 0.001 0.000 0.796 60 L CB -0.317 41.737 42.059 -0.008 0.000 0.900 60 L HN 0.127 nan 8.230 nan 0.000 0.439 61 E N -0.512 119.691 120.200 0.005 0.000 2.147 61 E HA -0.342 4.009 4.350 0.003 0.000 0.199 61 E C 2.092 178.699 176.600 0.013 0.000 1.005 61 E CA 1.768 58.172 56.400 0.008 0.000 0.810 61 E CB -0.138 29.565 29.700 0.006 0.000 0.736 61 E HN 0.352 nan 8.360 nan 0.000 0.460 62 K N 1.195 121.603 120.400 0.013 0.000 1.973 62 K HA -0.129 4.193 4.320 0.003 0.000 0.212 62 K C 1.950 178.563 176.600 0.022 0.000 1.047 62 K CA 1.233 57.529 56.287 0.016 0.000 0.937 62 K CB -0.473 32.035 32.500 0.015 0.000 0.721 62 K HN 0.050 nan 8.250 nan 0.000 0.440 63 I N 0.498 121.082 120.570 0.024 0.000 2.113 63 I HA -0.320 3.852 4.170 0.003 0.000 0.242 63 I C 1.866 178.004 176.117 0.035 0.000 1.064 63 I CA 1.067 62.386 61.300 0.032 0.000 1.320 63 I CB -0.367 37.653 38.000 0.033 0.000 1.028 63 I HN 0.124 nan 8.210 nan 0.000 0.406 64 L N 0.379 121.619 121.223 0.029 0.000 2.351 64 L HA -0.210 4.131 4.340 0.003 0.000 0.220 64 L C 2.476 179.365 176.870 0.032 0.000 1.127 64 L CA 1.525 56.383 54.840 0.030 0.000 0.786 64 L CB -0.895 41.177 42.059 0.021 0.000 0.914 64 L HN 0.162 nan 8.230 nan 0.000 0.443 65 S N -1.009 114.710 115.700 0.031 0.000 2.377 65 S HA -0.007 4.464 4.470 0.003 0.000 0.223 65 S C 2.095 176.719 174.600 0.040 0.000 1.030 65 S CA 0.850 59.069 58.200 0.031 0.000 0.970 65 S CB -0.561 62.654 63.200 0.026 0.000 0.830 65 S HN 0.541 nan 8.310 nan 0.000 0.473 66 G N 2.343 111.170 108.800 0.045 0.000 2.421 66 G HA2 -0.114 3.847 3.960 0.003 0.000 0.216 66 G HA3 -0.114 3.847 3.960 0.003 0.000 0.216 66 G C 1.344 176.287 174.900 0.072 0.000 1.171 66 G CA 0.628 45.762 45.100 0.057 0.000 0.775 66 G HN 0.382 nan 8.290 nan 0.000 0.543 67 L N 0.044 121.308 121.223 0.069 0.000 1.971 67 L HA -0.125 4.217 4.340 0.003 0.000 0.215 67 L C 2.811 179.728 176.870 0.079 0.000 1.072 67 L CA 1.555 56.442 54.840 0.077 0.000 0.758 67 L CB -0.587 41.508 42.059 0.060 0.000 0.889 67 L HN 0.174 nan 8.230 nan 0.000 0.433 68 E N 0.257 120.494 120.200 0.061 0.000 2.273 68 E HA -0.228 4.124 4.350 0.003 0.000 0.198 68 E C 2.084 178.725 176.600 0.067 0.000 1.002 68 E CA 1.144 57.578 56.400 0.056 0.000 0.828 68 E CB 0.132 29.856 29.700 0.041 0.000 0.747 68 E HN 0.319 nan 8.360 nan 0.000 0.491 69 K N -0.048 120.395 120.400 0.072 0.000 2.067 69 K HA 0.026 4.348 4.320 0.003 0.000 0.203 69 K C 2.318 178.980 176.600 0.104 0.000 1.048 69 K CA 0.372 56.704 56.287 0.074 0.000 0.954 69 K CB -0.214 32.323 32.500 0.062 0.000 0.737 69 K HN 0.199 nan 8.250 nan 0.000 0.444 70 I N 1.632 122.282 120.570 0.132 0.000 2.179 70 I HA -0.258 3.914 4.170 0.003 0.000 0.242 70 I C 2.220 178.497 176.117 0.267 0.000 1.088 70 I CA 1.421 62.836 61.300 0.192 0.000 1.357 70 I CB -0.546 37.589 38.000 0.224 0.000 1.051 70 I HN 0.082 nan 8.210 nan 0.000 0.409 71 S N 0.137 115.964 115.700 0.211 0.000 2.528 71 S HA -0.198 4.274 4.470 0.003 0.000 0.244 71 S C 1.693 176.409 174.600 0.193 0.000 0.982 71 S CA 1.471 59.788 58.200 0.195 0.000 0.953 71 S CB -0.244 63.013 63.200 0.094 0.000 0.754 71 S HN 0.466 nan 8.310 nan 0.000 0.529 72 E N 0.945 121.247 120.200 0.171 0.000 2.389 72 E HA 0.110 4.461 4.350 0.003 0.000 0.199 72 E C 1.806 178.491 176.600 0.142 0.000 0.978 72 E CA 0.261 56.739 56.400 0.130 0.000 0.912 72 E CB -0.097 29.654 29.700 0.085 0.000 0.907 72 E HN 0.415 nan 8.360 nan 0.000 0.494 73 E N 0.266 120.553 120.200 0.146 0.000 2.007 73 E HA -0.200 4.152 4.350 0.003 0.000 0.203 73 E C 1.880 178.537 176.600 0.096 0.000 1.020 73 E CA 1.718 58.156 56.400 0.064 0.000 0.845 73 E CB -0.807 28.887 29.700 -0.009 0.000 0.779 73 E HN 0.412 nan 8.360 nan 0.000 0.466 74 W N 1.412 122.767 121.300 0.091 0.000 2.358 74 W HA -0.081 4.582 4.660 0.004 0.000 0.303 74 W C 2.726 179.268 176.519 0.038 0.000 1.208 74 W CA 0.781 58.161 57.345 0.059 0.000 1.274 74 W CB -1.406 28.030 29.460 -0.040 0.000 1.138 74 W HN 0.026 nan 8.180 nan 0.000 0.515 75 S N 0.801 116.690 115.700 0.315 0.000 2.414 75 S HA -0.300 4.171 4.470 0.003 0.000 0.238 75 S C 2.123 176.798 174.600 0.126 0.000 1.055 75 S CA 2.174 60.476 58.200 0.170 0.000 1.174 75 S CB -0.475 62.804 63.200 0.132 0.000 1.087 75 S HN 0.091 nan 8.310 nan 0.000 0.428 76 K N 0.328 120.793 120.400 0.109 0.000 2.296 76 K HA 0.093 4.415 4.320 0.003 0.000 0.200 76 K C 1.057 177.707 176.600 0.082 0.000 1.048 76 K CA 0.833 57.167 56.287 0.077 0.000 0.966 76 K CB -0.338 32.196 32.500 0.058 0.000 0.754 76 K HN 0.670 nan 8.250 nan 0.000 0.466 77 G N 0.699 109.566 108.800 0.111 0.000 2.600 77 G HA2 -0.147 3.814 3.960 0.003 0.000 0.251 77 G HA3 -0.147 3.814 3.960 0.003 0.000 0.251 77 G C 0.253 175.190 174.900 0.061 0.000 1.142 77 G CA 0.100 45.264 45.100 0.108 0.000 0.994 77 G HN 0.080 nan 8.290 nan 0.000 0.511 78 V N -0.140 119.800 119.914 0.043 0.000 3.539 78 V HA 0.363 4.485 4.120 0.003 0.000 0.262 78 V C 1.371 177.425 176.094 -0.067 0.000 1.381 78 V CA 0.262 62.556 62.300 -0.009 0.000 1.060 78 V CB -0.296 31.522 31.823 -0.008 0.000 0.842 78 V HN 0.600 nan 8.190 nan 0.000 0.445 79 F N 2.037 121.816 119.950 -0.285 0.000 2.642 79 F HA 0.107 4.636 4.527 0.004 0.000 0.371 79 F C 0.209 175.792 175.800 -0.361 0.000 1.120 79 F CA 0.545 58.244 58.000 -0.502 0.000 1.331 79 F CB 0.574 38.864 39.000 -1.183 0.000 1.044 79 F HN -0.141 nan 8.300 nan 0.000 0.594 80 V N 7.649 126.879 119.914 -1.141 0.000 2.383 80 V HA 0.134 4.255 4.120 0.003 0.000 0.275 80 V C -0.207 175.501 176.094 -0.644 0.000 1.036 80 V CA -0.958 60.925 62.300 -0.695 0.000 0.889 80 V CB 1.203 32.711 31.823 -0.526 0.000 0.985 80 V HN 0.650 nan 8.190 nan 0.000 0.459 81 V N 6.753 126.547 119.914 -0.199 0.000 2.393 81 V HA 0.080 4.201 4.120 0.003 0.000 0.257 81 V C 0.866 176.938 176.094 -0.037 0.000 1.040 81 V CA -0.014 62.288 62.300 0.003 0.000 1.097 81 V CB 0.495 32.363 31.823 0.075 0.000 1.101 81 V HN 1.054 nan 8.190 nan 0.000 0.479 82 T N 5.382 119.925 114.554 -0.018 0.000 2.751 82 T HA 0.049 4.401 4.350 0.003 0.000 0.279 82 T C 0.946 175.661 174.700 0.024 0.000 0.941 82 T CA 0.036 62.127 62.100 -0.016 0.000 1.192 82 T CB 0.381 69.265 68.868 0.026 0.000 0.883 82 T HN 0.823 nan 8.240 nan 0.000 0.534 83 Q N 1.678 121.479 119.800 0.002 0.000 2.561 83 Q HA -0.055 4.287 4.340 0.003 0.000 0.217 83 Q C 1.758 177.769 176.000 0.019 0.000 0.980 83 Q CA 0.757 56.568 55.803 0.013 0.000 0.927 83 Q CB -0.000 28.738 28.738 0.001 0.000 0.980 83 Q HN 0.866 nan 8.270 nan 0.000 0.525 84 S N -1.396 114.317 115.700 0.022 0.000 2.549 84 S HA 0.118 4.590 4.470 0.003 0.000 0.225 84 S C 0.186 174.810 174.600 0.040 0.000 1.039 84 S CA -0.452 57.763 58.200 0.024 0.000 0.942 84 S CB 0.618 63.827 63.200 0.015 0.000 0.881 84 S HN 0.114 nan 8.310 nan 0.000 0.503 85 D N 2.093 122.528 120.400 0.059 0.000 2.340 85 D HA 0.357 4.999 4.640 0.003 0.000 0.251 85 D C 0.808 177.160 176.300 0.087 0.000 1.080 85 D CA -0.314 53.736 54.000 0.083 0.000 0.971 85 D CB 1.199 42.074 40.800 0.125 0.000 1.137 85 D HN 0.315 nan 8.370 nan 0.000 0.475 86 E N 0.441 120.689 120.200 0.080 0.000 2.831 86 E HA 0.002 4.353 4.350 0.003 0.000 0.254 86 E C 0.092 176.731 176.600 0.065 0.000 1.015 86 E CA -0.205 56.233 56.400 0.063 0.000 1.016 86 E CB -0.905 28.813 29.700 0.030 0.000 2.665 86 E HN 0.492 nan 8.360 nan 0.000 0.583 87 D N 1.455 121.863 120.400 0.013 0.000 2.341 87 D HA -0.045 4.596 4.640 0.003 0.000 0.235 87 D C 1.642 177.966 176.300 0.040 0.000 1.265 87 D CA 0.034 54.005 54.000 -0.048 0.000 0.888 87 D CB 1.164 41.851 40.800 -0.189 0.000 1.192 87 D HN 0.315 nan 8.370 nan 0.000 0.462 88 I N -0.678 119.900 120.570 0.014 0.000 2.617 88 I HA -0.194 3.978 4.170 0.003 0.000 0.256 88 I C 1.987 178.250 176.117 0.243 0.000 1.167 88 I CA 0.405 61.777 61.300 0.120 0.000 1.469 88 I CB -0.623 37.366 38.000 -0.019 0.000 1.098 88 I HN 0.266 nan 8.210 nan 0.000 0.436 89 H N 1.464 120.547 119.070 0.022 0.000 2.353 89 H HA -0.147 4.411 4.556 0.002 0.000 0.298 89 H C 2.622 177.980 175.328 0.050 0.000 1.103 89 H CA 2.160 58.218 56.048 0.017 0.000 1.293 89 H CB -0.983 28.772 29.762 -0.011 0.000 1.372 89 H HN 0.471 nan 8.280 nan 0.000 0.501 90 T N -2.266 112.407 114.554 0.197 0.000 2.937 90 T HA 0.156 4.508 4.350 0.003 0.000 0.260 90 T C 2.357 177.167 174.700 0.184 0.000 1.051 90 T CA 0.869 63.058 62.100 0.149 0.000 1.141 90 T CB -0.548 68.385 68.868 0.108 0.000 0.879 90 T HN 0.321 nan 8.240 nan 0.000 0.459 91 A N 2.926 125.890 122.820 0.240 0.000 1.883 91 A HA -0.164 4.158 4.320 0.003 0.000 0.217 91 A C 2.391 180.205 177.584 0.384 0.000 1.186 91 A CA 1.923 54.178 52.037 0.363 0.000 0.624 91 A CB -0.943 18.362 19.000 0.508 0.000 0.822 91 A HN 0.511 nan 8.150 nan 0.000 0.444 92 N N -0.452 118.431 118.700 0.306 0.000 2.142 92 N HA -0.133 4.609 4.740 0.003 0.000 0.186 92 N C 1.689 177.310 175.510 0.184 0.000 1.023 92 N CA 1.533 54.734 53.050 0.252 0.000 0.852 92 N CB -0.489 38.106 38.487 0.181 0.000 0.998 92 N HN 0.693 nan 8.380 nan 0.000 0.424 93 E N 1.523 121.812 120.200 0.147 0.000 2.070 93 E HA -0.194 4.158 4.350 0.003 0.000 0.197 93 E C 2.016 178.681 176.600 0.108 0.000 1.004 93 E CA 1.252 57.714 56.400 0.104 0.000 0.805 93 E CB -0.022 29.731 29.700 0.089 0.000 0.744 93 E HN 0.253 nan 8.360 nan 0.000 0.451 94 R N -0.143 120.434 120.500 0.129 0.000 2.107 94 R HA -0.169 4.173 4.340 0.003 0.000 0.223 94 R C 2.446 178.811 176.300 0.109 0.000 1.138 94 R CA 1.791 57.956 56.100 0.108 0.000 0.900 94 R CB -0.452 29.917 30.300 0.114 0.000 0.814 94 R HN 0.072 nan 8.270 nan 0.000 0.437 95 R N 0.742 121.338 120.500 0.160 0.000 2.198 95 R HA -0.204 4.138 4.340 0.003 0.000 0.258 95 R C 2.127 178.497 176.300 0.117 0.000 1.173 95 R CA 1.708 57.897 56.100 0.150 0.000 0.991 95 R CB -0.952 29.553 30.300 0.342 0.000 0.879 95 R HN 0.402 nan 8.270 nan 0.000 0.460 96 L N 0.359 121.655 121.223 0.121 0.000 2.027 96 L HA -0.094 4.248 4.340 0.003 0.000 0.206 96 L C 1.856 178.763 176.870 0.062 0.000 1.074 96 L CA 1.922 56.816 54.840 0.090 0.000 0.745 96 L CB -0.326 41.784 42.059 0.085 0.000 0.898 96 L HN 0.144 nan 8.230 nan 0.000 0.433 97 K N -0.348 120.086 120.400 0.057 0.000 2.057 97 K HA -0.169 4.153 4.320 0.003 0.000 0.207 97 K C 1.635 178.253 176.600 0.030 0.000 1.049 97 K CA 1.660 57.970 56.287 0.040 0.000 0.931 97 K CB -0.226 32.296 32.500 0.037 0.000 0.714 97 K HN 0.414 nan 8.250 nan 0.000 0.440 98 E N 0.404 120.621 120.200 0.029 0.000 2.533 98 E HA -0.107 4.244 4.350 0.003 0.000 0.203 98 E C 1.117 177.725 176.600 0.014 0.000 1.101 98 E CA 0.487 56.894 56.400 0.011 0.000 0.894 98 E CB 0.066 29.763 29.700 -0.005 0.000 0.843 98 E HN 0.336 nan 8.360 nan 0.000 0.552 99 L N -1.278 119.960 121.223 0.026 0.000 2.753 99 L HA 0.196 4.538 4.340 0.003 0.000 0.238 99 L C 1.195 178.079 176.870 0.024 0.000 1.028 99 L CA 0.133 54.988 54.840 0.025 0.000 0.966 99 L CB 0.500 42.581 42.059 0.037 0.000 1.681 99 L HN 0.036 nan 8.230 nan 0.000 0.511 100 I N 0.951 121.539 120.570 0.029 0.000 3.637 100 I HA 0.320 4.491 4.170 0.003 0.000 0.342 100 I C 1.132 177.263 176.117 0.023 0.000 1.545 100 I CA -0.177 61.138 61.300 0.026 0.000 1.126 100 I CB -0.136 37.883 38.000 0.031 0.000 1.375 100 I HN 0.276 nan 8.210 nan 0.000 0.467 101 G N 1.796 110.608 108.800 0.020 0.000 2.625 101 G HA2 -0.308 3.653 3.960 0.003 0.000 0.311 101 G HA3 -0.308 3.653 3.960 0.003 0.000 0.311 101 G C 0.587 175.500 174.900 0.021 0.000 1.324 101 G CA 0.322 45.433 45.100 0.017 0.000 0.918 101 G HN 0.491 nan 8.290 nan 0.000 0.556 102 D N -0.317 120.094 120.400 0.018 0.000 2.271 102 D HA -0.128 4.513 4.640 0.003 0.000 0.207 102 D C 2.518 178.832 176.300 0.022 0.000 0.983 102 D CA 1.444 55.456 54.000 0.019 0.000 0.878 102 D CB 0.040 40.849 40.800 0.016 0.000 0.920 102 D HN 0.487 nan 8.370 nan 0.000 0.479 103 I N 1.772 122.355 120.570 0.021 0.000 2.248 103 I HA -0.311 3.861 4.170 0.003 0.000 0.248 103 I C 2.723 178.857 176.117 0.029 0.000 1.107 103 I CA 0.968 62.282 61.300 0.022 0.000 1.373 103 I CB -0.358 37.655 38.000 0.020 0.000 1.055 103 I HN -0.052 nan 8.210 nan 0.000 0.418 104 A N 1.159 123.999 122.820 0.033 0.000 1.958 104 A HA -0.243 4.079 4.320 0.003 0.000 0.221 104 A C 2.448 180.057 177.584 0.041 0.000 1.178 104 A CA 2.164 54.225 52.037 0.040 0.000 0.642 104 A CB -1.534 17.494 19.000 0.045 0.000 0.816 104 A HN 0.506 nan 8.150 nan 0.000 0.453 105 G N -0.732 108.089 108.800 0.036 0.000 2.440 105 G HA2 -0.298 3.663 3.960 0.003 0.000 0.218 105 G HA3 -0.298 3.663 3.960 0.003 0.000 0.218 105 G C 1.564 176.486 174.900 0.037 0.000 1.154 105 G CA 1.165 46.285 45.100 0.034 0.000 0.767 105 G HN 0.583 nan 8.290 nan 0.000 0.552 106 K N -0.305 120.117 120.400 0.037 0.000 2.519 106 K HA 0.048 4.370 4.320 0.003 0.000 0.196 106 K C 1.962 178.601 176.600 0.064 0.000 1.041 106 K CA 0.149 56.461 56.287 0.042 0.000 0.954 106 K CB -0.159 32.360 32.500 0.031 0.000 0.774 106 K HN 0.296 nan 8.250 nan 0.000 0.480 107 L N 0.967 122.232 121.223 0.069 0.000 2.622 107 L HA -0.029 4.313 4.340 0.003 0.000 0.233 107 L C 1.171 178.120 176.870 0.132 0.000 1.156 107 L CA 0.878 55.781 54.840 0.106 0.000 0.866 107 L CB -0.271 41.837 42.059 0.082 0.000 0.980 107 L HN 0.186 nan 8.230 nan 0.000 0.448 108 N N -0.842 117.910 118.700 0.087 0.000 2.413 108 N HA 0.022 4.764 4.740 0.003 0.000 0.193 108 N C -0.121 175.448 175.510 0.098 0.000 1.043 108 N CA 1.062 54.134 53.050 0.038 0.000 0.910 108 N CB -0.021 38.468 38.487 0.004 0.000 1.111 108 N HN 0.304 nan 8.380 nan 0.000 0.452 109 T N 0.558 115.171 114.554 0.098 0.000 1.844 109 T HA -0.085 4.266 4.350 0.003 0.000 0.463 109 T C 1.197 175.997 174.700 0.167 0.000 1.016 109 T CA 0.830 62.995 62.100 0.109 0.000 2.442 109 T CB -0.834 68.093 68.868 0.097 0.000 1.384 109 T HN 0.615 nan 8.240 nan 0.000 0.391 110 G N 2.467 111.324 108.800 0.095 0.000 2.302 110 G HA2 -0.375 3.587 3.960 0.003 0.000 0.263 110 G HA3 -0.375 3.587 3.960 0.003 0.000 0.263 110 G C 0.373 175.310 174.900 0.061 0.000 0.995 110 G CA 0.815 45.976 45.100 0.103 0.000 0.622 110 G HN 1.027 nan 8.290 nan 0.000 0.538 111 R N 0.334 120.815 120.500 -0.032 0.000 2.584 111 R HA 0.662 5.004 4.340 0.003 0.000 0.253 111 R C 0.044 176.241 176.300 -0.171 0.000 1.251 111 R CA 0.471 56.413 56.100 -0.263 0.000 1.129 111 R CB 0.748 30.674 30.300 -0.623 0.000 1.239 111 R HN 0.440 nan 8.270 nan 0.000 0.595 112 S N -1.191 114.385 115.700 -0.207 0.000 2.556 112 S HA 0.236 4.708 4.470 0.003 0.000 0.280 112 S C -0.286 174.222 174.600 -0.153 0.000 1.141 112 S CA -0.748 57.362 58.200 -0.150 0.000 0.883 112 S CB 1.586 64.711 63.200 -0.125 0.000 1.103 112 S HN 0.628 nan 8.310 nan 0.000 0.453 113 R N 2.237 122.667 120.500 -0.118 0.000 2.159 113 R HA 0.124 4.466 4.340 0.003 0.000 0.237 113 R C 1.276 177.500 176.300 -0.126 0.000 1.131 113 R CA 1.519 57.587 56.100 -0.053 0.000 0.982 113 R CB -0.482 29.797 30.300 -0.035 0.000 0.868 113 R HN 0.607 nan 8.270 nan 0.000 0.453 114 N N 0.456 119.017 118.700 -0.232 0.000 2.575 114 N HA -0.074 4.668 4.740 0.003 0.000 0.192 114 N C 0.521 175.956 175.510 -0.124 0.000 1.200 114 N CA 0.604 53.489 53.050 -0.275 0.000 0.897 114 N CB 0.302 38.603 38.487 -0.310 0.000 0.990 114 N HN 0.484 nan 8.380 nan 0.000 0.449 115 E N 0.219 120.350 120.200 -0.114 0.000 2.280 115 E HA 0.059 4.410 4.350 0.003 0.000 0.197 115 E C 1.423 177.972 176.600 -0.085 0.000 0.913 115 E CA 0.038 56.375 56.400 -0.105 0.000 0.995 115 E CB 0.016 29.623 29.700 -0.154 0.000 0.991 115 E HN 0.238 nan 8.360 nan 0.000 0.484 116 Q N 1.042 120.772 119.800 -0.117 0.000 2.135 116 Q HA -0.139 4.202 4.340 0.003 0.000 0.204 116 Q C 2.310 178.353 176.000 0.071 0.000 0.981 116 Q CA 1.289 57.020 55.803 -0.121 0.000 0.856 116 Q CB -0.267 28.219 28.738 -0.420 0.000 0.902 116 Q HN 0.084 nan 8.270 nan 0.000 0.425 117 V N 0.593 120.610 119.914 0.172 0.000 2.332 117 V HA -0.243 3.879 4.120 0.003 0.000 0.248 117 V C 2.031 178.205 176.094 0.133 0.000 1.055 117 V CA 1.907 64.314 62.300 0.178 0.000 1.038 117 V CB -0.092 31.792 31.823 0.101 0.000 0.651 117 V HN 0.292 nan 8.190 nan 0.000 0.450 118 V N -1.258 118.716 119.914 0.100 0.000 2.407 118 V HA -0.147 3.975 4.120 0.003 0.000 0.245 118 V C 2.500 178.607 176.094 0.022 0.000 1.041 118 V CA 2.175 64.538 62.300 0.106 0.000 1.040 118 V CB -1.427 30.429 31.823 0.055 0.000 0.671 118 V HN 0.548 nan 8.190 nan 0.000 0.455 119 T N 0.504 115.054 114.554 -0.007 0.000 2.684 119 T HA -0.200 4.152 4.350 0.003 0.000 0.267 119 T C 1.644 176.407 174.700 0.104 0.000 1.036 119 T CA 2.006 64.110 62.100 0.007 0.000 1.148 119 T CB -0.459 68.392 68.868 -0.029 0.000 0.863 119 T HN 0.484 nan 8.240 nan 0.000 0.436 120 D N 0.634 121.093 120.400 0.099 0.000 2.178 120 D HA -0.019 4.622 4.640 0.003 0.000 0.201 120 D C 1.902 178.316 176.300 0.190 0.000 0.980 120 D CA 0.474 54.554 54.000 0.134 0.000 0.842 120 D CB -0.310 40.576 40.800 0.143 0.000 0.948 120 D HN 0.196 nan 8.370 nan 0.000 0.472 121 L N 0.815 122.154 121.223 0.193 0.000 2.102 121 L HA -0.002 4.340 4.340 0.003 0.000 0.202 121 L C 1.921 178.967 176.870 0.294 0.000 1.076 121 L CA 1.476 56.478 54.840 0.271 0.000 0.761 121 L CB -0.173 42.068 42.059 0.302 0.000 0.921 121 L HN -0.194 nan 8.230 nan 0.000 0.444 122 K N -0.581 119.905 120.400 0.144 0.000 2.063 122 K HA -0.200 4.122 4.320 0.003 0.000 0.208 122 K C 2.109 178.792 176.600 0.138 0.000 1.048 122 K CA 1.732 58.056 56.287 0.062 0.000 0.928 122 K CB -0.442 32.019 32.500 -0.066 0.000 0.713 122 K HN 0.286 nan 8.250 nan 0.000 0.442 123 L N 0.017 121.346 121.223 0.177 0.000 2.012 123 L HA -0.214 4.127 4.340 0.003 0.000 0.210 123 L C 2.394 179.287 176.870 0.039 0.000 1.073 123 L CA 1.322 56.187 54.840 0.041 0.000 0.748 123 L CB -0.403 41.699 42.059 0.072 0.000 0.891 123 L HN 0.117 nan 8.230 nan 0.000 0.431 124 F N 0.101 120.056 119.950 0.008 0.000 2.069 124 F HA -0.318 4.211 4.527 0.004 0.000 0.298 124 F C 2.487 178.270 175.800 -0.029 0.000 1.113 124 F CA 1.839 59.839 58.000 -0.001 0.000 1.214 124 F CB -0.147 38.904 39.000 0.085 0.000 0.978 124 F HN -0.050 nan 8.300 nan 0.000 0.474 125 M N 0.151 119.889 119.600 0.231 0.000 2.117 125 M HA -0.237 4.245 4.480 0.003 0.000 0.262 125 M C 2.341 178.559 176.300 -0.136 0.000 1.065 125 M CA 1.990 57.299 55.300 0.015 0.000 1.114 125 M CB -0.536 32.099 32.600 0.059 0.000 1.361 125 M HN 0.150 nan 8.290 nan 0.000 0.408 126 K N 0.771 121.118 120.400 -0.088 0.000 2.032 126 K HA -0.241 4.080 4.320 0.003 0.000 0.209 126 K C 1.586 178.083 176.600 -0.172 0.000 1.048 126 K CA 2.048 58.260 56.287 -0.125 0.000 0.927 126 K CB -0.330 32.072 32.500 -0.163 0.000 0.712 126 K HN 0.416 nan 8.250 nan 0.000 0.441 127 N N -0.609 117.957 118.700 -0.223 0.000 2.381 127 N HA -0.094 4.647 4.740 0.003 0.000 0.182 127 N C 1.344 176.693 175.510 -0.267 0.000 1.025 127 N CA 0.771 53.675 53.050 -0.243 0.000 0.888 127 N CB 0.146 38.465 38.487 -0.279 0.000 0.965 127 N HN 0.107 nan 8.380 nan 0.000 0.438 128 S N 0.558 116.058 115.700 -0.333 0.000 2.348 128 S HA 0.051 4.523 4.470 0.003 0.000 0.219 128 S C 1.768 176.286 174.600 -0.136 0.000 1.033 128 S CA 0.201 58.229 58.200 -0.288 0.000 0.974 128 S CB -0.145 62.840 63.200 -0.358 0.000 0.868 128 S HN 0.268 nan 8.310 nan 0.000 0.459 129 L N 1.854 123.000 121.223 -0.128 0.000 2.129 129 L HA -0.104 4.237 4.340 0.003 0.000 0.212 129 L C 2.350 179.209 176.870 -0.019 0.000 1.087 129 L CA 1.506 56.328 54.840 -0.030 0.000 0.757 129 L CB -1.634 40.411 42.059 -0.023 0.000 0.896 129 L HN 0.294 nan 8.230 nan 0.000 0.434 130 S N -0.618 115.042 115.700 -0.066 0.000 2.356 130 S HA -0.128 4.343 4.470 0.003 0.000 0.223 130 S C 2.095 176.653 174.600 -0.070 0.000 1.032 130 S CA 1.149 59.310 58.200 -0.066 0.000 1.005 130 S CB -0.165 62.981 63.200 -0.091 0.000 0.867 130 S HN 0.231 nan 8.310 nan 0.000 0.449 131 V N 2.057 121.922 119.914 -0.082 0.000 2.343 131 V HA -0.151 3.971 4.120 0.003 0.000 0.247 131 V C 2.068 178.140 176.094 -0.036 0.000 1.051 131 V CA 1.447 63.693 62.300 -0.091 0.000 1.036 131 V CB -0.669 31.116 31.823 -0.062 0.000 0.654 131 V HN 0.428 nan 8.190 nan 0.000 0.451 132 I N 0.171 120.778 120.570 0.062 0.000 2.208 132 I HA -0.268 3.904 4.170 0.003 0.000 0.245 132 I C 2.724 178.900 176.117 0.099 0.000 1.097 132 I CA 1.871 63.266 61.300 0.158 0.000 1.363 132 I CB -0.432 37.675 38.000 0.178 0.000 1.051 132 I HN 0.351 nan 8.210 nan 0.000 0.413 133 S N -0.152 115.575 115.700 0.044 0.000 2.420 133 S HA -0.210 4.262 4.470 0.003 0.000 0.237 133 S C 1.969 176.561 174.600 -0.013 0.000 1.023 133 S CA 2.228 60.443 58.200 0.024 0.000 0.991 133 S CB -0.323 62.881 63.200 0.007 0.000 0.792 133 S HN 0.452 nan 8.310 nan 0.000 0.488 134 T N 1.409 115.914 114.554 -0.082 0.000 2.698 134 T HA -0.029 4.323 4.350 0.003 0.000 0.260 134 T C 1.592 176.226 174.700 -0.109 0.000 1.044 134 T CA 1.301 63.316 62.100 -0.142 0.000 1.149 134 T CB -0.608 68.106 68.868 -0.258 0.000 0.864 134 T HN 0.531 nan 8.240 nan 0.000 0.419 135 H N 1.120 120.195 119.070 0.009 0.000 2.321 135 H HA -0.070 4.489 4.556 0.004 0.000 0.295 135 H C 2.418 177.751 175.328 0.009 0.000 1.102 135 H CA 1.180 57.235 56.048 0.012 0.000 1.266 135 H CB -0.864 28.909 29.762 0.019 0.000 1.363 135 H HN 0.202 nan 8.280 nan 0.000 0.492 136 L N 0.471 121.778 121.223 0.140 0.000 1.990 136 L HA -0.220 4.122 4.340 0.003 0.000 0.213 136 L C 2.588 179.484 176.870 0.044 0.000 1.072 136 L CA 1.209 56.097 54.840 0.080 0.000 0.755 136 L CB -0.415 41.687 42.059 0.072 0.000 0.889 136 L HN 0.191 nan 8.230 nan 0.000 0.432 137 L N -0.804 120.436 121.223 0.028 0.000 2.042 137 L HA -0.268 4.074 4.340 0.003 0.000 0.210 137 L C 2.727 179.603 176.870 0.009 0.000 1.076 137 L CA 1.113 55.959 54.840 0.010 0.000 0.749 137 L CB -0.593 41.464 42.059 -0.003 0.000 0.893 137 L HN 0.395 nan 8.230 nan 0.000 0.432 138 Q N -0.019 119.791 119.800 0.018 0.000 2.181 138 Q HA -0.207 4.134 4.340 0.003 0.000 0.205 138 Q C 2.193 178.203 176.000 0.018 0.000 0.980 138 Q CA 1.511 57.327 55.803 0.021 0.000 0.862 138 Q CB -0.218 28.546 28.738 0.043 0.000 0.905 138 Q HN 0.535 nan 8.270 nan 0.000 0.429 139 L N -0.319 120.916 121.223 0.020 0.000 2.007 139 L HA -0.169 4.172 4.340 0.003 0.000 0.205 139 L C 2.227 179.085 176.870 -0.019 0.000 1.073 139 L CA 1.010 55.847 54.840 -0.004 0.000 0.744 139 L CB -0.331 41.726 42.059 -0.004 0.000 0.898 139 L HN 0.172 nan 8.230 nan 0.000 0.435 140 I N 0.227 120.788 120.570 -0.015 0.000 2.185 140 I HA -0.392 3.779 4.170 0.003 0.000 0.246 140 I C 2.648 178.751 176.117 -0.024 0.000 1.088 140 I CA 1.607 62.892 61.300 -0.026 0.000 1.347 140 I CB -0.539 37.450 38.000 -0.017 0.000 1.041 140 I HN 0.283 nan 8.210 nan 0.000 0.415 141 K N 0.434 120.827 120.400 -0.012 0.000 2.148 141 K HA -0.149 4.173 4.320 0.003 0.000 0.204 141 K C 2.046 178.641 176.600 -0.007 0.000 1.050 141 K CA 1.690 57.973 56.287 -0.007 0.000 0.942 141 K CB -0.078 32.421 32.500 -0.002 0.000 0.724 141 K HN 0.309 nan 8.250 nan 0.000 0.446 142 T N 1.760 116.308 114.554 -0.010 0.000 2.857 142 T HA -0.037 4.314 4.350 0.003 0.000 0.266 142 T C 1.812 176.503 174.700 -0.015 0.000 1.048 142 T CA 0.743 62.839 62.100 -0.008 0.000 1.139 142 T CB 0.034 68.894 68.868 -0.012 0.000 0.874 142 T HN 0.143 nan 8.240 nan 0.000 0.455 143 L N 0.618 121.818 121.223 -0.037 0.000 2.005 143 L HA -0.068 4.274 4.340 0.003 0.000 0.207 143 L C 2.662 179.501 176.870 -0.052 0.000 1.072 143 L CA 0.987 55.789 54.840 -0.063 0.000 0.744 143 L CB -0.662 41.339 42.059 -0.097 0.000 0.895 143 L HN 0.137 nan 8.230 nan 0.000 0.433 144 V N -0.254 119.636 119.914 -0.040 0.000 2.282 144 V HA -0.278 3.844 4.120 0.003 0.000 0.249 144 V C 2.567 178.658 176.094 -0.006 0.000 1.057 144 V CA 1.710 63.995 62.300 -0.026 0.000 1.032 144 V CB -0.559 31.254 31.823 -0.016 0.000 0.645 144 V HN 0.439 nan 8.190 nan 0.000 0.447 145 E N 0.219 120.421 120.200 0.002 0.000 2.023 145 E HA -0.262 4.089 4.350 0.003 0.000 0.196 145 E C 2.321 178.941 176.600 0.032 0.000 1.003 145 E CA 1.726 58.137 56.400 0.017 0.000 0.809 145 E CB -0.456 29.255 29.700 0.018 0.000 0.755 145 E HN 0.553 nan 8.360 nan 0.000 0.449 146 R N 0.845 121.369 120.500 0.039 0.000 2.117 146 R HA -0.167 4.175 4.340 0.003 0.000 0.243 146 R C 2.219 178.573 176.300 0.091 0.000 1.143 146 R CA 1.680 57.827 56.100 0.078 0.000 0.968 146 R CB -0.268 30.090 30.300 0.096 0.000 0.863 146 R HN 0.173 nan 8.270 nan 0.000 0.444 147 A N 0.621 123.462 122.820 0.036 0.000 1.858 147 A HA -0.088 4.234 4.320 0.003 0.000 0.216 147 A C 2.397 180.015 177.584 0.057 0.000 1.190 147 A CA 1.684 53.737 52.037 0.026 0.000 0.617 147 A CB -1.085 17.893 19.000 -0.037 0.000 0.827 147 A HN 0.535 nan 8.150 nan 0.000 0.443 148 A N -0.663 122.181 122.820 0.040 0.000 2.131 148 A HA -0.014 4.308 4.320 0.003 0.000 0.220 148 A C 1.959 179.576 177.584 0.055 0.000 1.158 148 A CA 1.483 53.546 52.037 0.043 0.000 0.665 148 A CB -0.607 18.411 19.000 0.030 0.000 0.795 148 A HN 0.547 nan 8.150 nan 0.000 0.460 149 I N -1.350 119.261 120.570 0.068 0.000 2.867 149 I HA -0.053 4.118 4.170 0.003 0.000 0.265 149 I C 1.087 177.257 176.117 0.090 0.000 1.162 149 I CA 0.721 62.064 61.300 0.072 0.000 1.471 149 I CB -0.036 38.007 38.000 0.072 0.000 1.123 149 I HN 0.265 nan 8.210 nan 0.000 0.440 150 E N 0.954 121.233 120.200 0.133 0.000 2.499 150 E HA 0.225 4.577 4.350 0.003 0.000 0.207 150 E C 1.450 178.147 176.600 0.163 0.000 1.034 150 E CA -0.147 56.349 56.400 0.159 0.000 1.098 150 E CB 0.315 30.166 29.700 0.253 0.000 1.148 150 E HN 0.419 nan 8.360 nan 0.000 0.447 151 I N 1.001 121.640 120.570 0.114 0.000 2.502 151 I HA -0.277 3.894 4.170 0.003 0.000 0.258 151 I C 1.166 177.339 176.117 0.094 0.000 1.172 151 I CA 1.060 62.419 61.300 0.098 0.000 1.430 151 I CB -0.148 37.893 38.000 0.069 0.000 1.086 151 I HN 0.141 nan 8.210 nan 0.000 0.440 152 D N 0.465 120.914 120.400 0.082 0.000 2.289 152 D HA 0.040 4.681 4.640 0.003 0.000 0.207 152 D C 0.859 177.193 176.300 0.057 0.000 0.966 152 D CA 0.454 54.492 54.000 0.063 0.000 0.868 152 D CB 0.030 40.857 40.800 0.045 0.000 0.943 152 D HN 0.083 nan 8.370 nan 0.000 0.514 153 V N 2.290 122.246 119.914 0.069 0.000 2.529 153 V HA 0.039 4.161 4.120 0.003 0.000 0.292 153 V C 0.686 176.809 176.094 0.049 0.000 1.028 153 V CA 0.195 62.511 62.300 0.026 0.000 1.074 153 V CB 0.628 32.449 31.823 -0.003 0.000 0.958 153 V HN -0.023 nan 8.190 nan 0.000 0.481 154 I N 6.025 126.579 120.570 -0.027 0.000 2.569 154 I HA 0.705 4.876 4.170 0.003 0.000 0.296 154 I C -0.248 175.770 176.117 -0.166 0.000 1.028 154 I CA -0.548 60.727 61.300 -0.042 0.000 1.082 154 I CB 1.845 39.831 38.000 -0.024 0.000 1.264 154 I HN 0.649 nan 8.210 nan 0.000 0.429 155 L N 4.385 125.502 121.223 -0.176 0.000 2.654 155 L HA 0.762 5.104 4.340 0.003 0.000 0.257 155 L C -3.029 173.695 176.870 -0.245 0.000 1.093 155 L CA -2.126 52.519 54.840 -0.326 0.000 0.903 155 L CB 1.970 43.752 42.059 -0.461 0.000 1.520 155 L HN 0.138 nan 8.230 nan 0.000 0.402 156 P HA 0.256 nan 4.420 nan 0.000 0.276 156 P C -0.532 176.634 177.300 -0.224 0.000 1.235 156 P CA 0.141 63.075 63.100 -0.278 0.000 0.772 156 P CB 1.073 32.550 31.700 -0.371 0.000 0.871 157 G N 2.701 111.383 108.800 -0.198 0.000 2.353 157 G HA2 0.393 4.355 3.960 0.003 0.000 0.284 157 G HA3 0.393 4.355 3.960 0.003 0.000 0.284 157 G C -1.283 173.533 174.900 -0.140 0.000 1.172 157 G CA -0.097 44.967 45.100 -0.061 0.000 0.854 157 G HN 0.332 nan 8.290 nan 0.000 0.485 158 Y N 0.417 120.784 120.300 0.112 0.000 2.387 158 Y HA 0.621 5.172 4.550 0.002 0.000 0.330 158 Y C 0.783 176.716 175.900 0.055 0.000 1.133 158 Y CA -0.317 57.855 58.100 0.121 0.000 1.152 158 Y CB 2.766 41.347 38.460 0.202 0.000 1.215 158 Y HN 0.424 nan 8.280 nan 0.000 0.466 159 T N 3.112 117.779 114.554 0.188 0.000 3.237 159 T HA 0.233 4.585 4.350 0.003 0.000 0.319 159 T C -1.005 173.714 174.700 0.031 0.000 1.037 159 T CA -0.805 61.285 62.100 -0.018 0.000 1.048 159 T CB 0.347 69.163 68.868 -0.087 0.000 1.081 159 T HN 0.815 nan 8.240 nan 0.000 0.455 160 H N 1.993 121.146 119.070 0.138 0.000 2.992 160 H HA -0.135 4.423 4.556 0.003 0.000 0.266 160 H C 0.943 176.364 175.328 0.155 0.000 1.200 160 H CA 0.730 56.848 56.048 0.117 0.000 1.135 160 H CB -1.216 28.604 29.762 0.097 0.000 1.282 160 H HN 0.693 nan 8.280 nan 0.000 0.351 161 L N -1.704 119.683 121.223 0.274 0.000 4.429 161 L HA -0.278 4.063 4.340 0.003 0.000 0.422 161 L C 0.186 177.339 176.870 0.473 0.000 1.149 161 L CA 1.733 56.761 54.840 0.313 0.000 0.972 161 L CB -0.382 41.787 42.059 0.182 0.000 2.059 161 L HN 0.424 nan 8.230 nan 0.000 0.870 162 Q N 0.224 120.282 119.800 0.430 0.000 2.306 162 Q HA 0.380 4.722 4.340 0.003 0.000 0.265 162 Q C 0.043 176.153 176.000 0.184 0.000 1.022 162 Q CA -0.783 55.207 55.803 0.312 0.000 0.853 162 Q CB 1.525 30.386 28.738 0.207 0.000 1.327 162 Q HN 0.218 nan 8.270 nan 0.000 0.449 163 K N 1.048 121.447 120.400 -0.001 0.000 2.430 163 K HA 0.060 4.381 4.320 0.003 0.000 0.280 163 K C 0.487 177.016 176.600 -0.117 0.000 1.063 163 K CA 0.150 56.279 56.287 -0.264 0.000 1.071 163 K CB 0.455 32.837 32.500 -0.196 0.000 0.899 163 K HN 0.659 nan 8.250 nan 0.000 0.473 164 A N 4.190 126.921 122.820 -0.148 0.000 1.909 164 A HA -0.015 4.307 4.320 0.003 0.000 0.210 164 A C 0.259 177.825 177.584 -0.031 0.000 1.273 164 A CA 0.810 52.822 52.037 -0.040 0.000 0.654 164 A CB 0.177 19.166 19.000 -0.018 0.000 0.945 164 A HN 0.812 nan 8.150 nan 0.000 0.471 165 Q N -2.117 117.643 119.800 -0.067 0.000 2.647 165 Q HA 0.475 4.817 4.340 0.003 0.000 0.283 165 Q C -3.245 172.727 176.000 -0.046 0.000 0.943 165 Q CA -2.045 53.748 55.803 -0.017 0.000 0.813 165 Q CB 1.044 29.796 28.738 0.025 0.000 1.477 165 Q HN -0.009 nan 8.270 nan 0.000 0.393 166 P HA 0.288 nan 4.420 nan 0.000 0.266 166 P C -1.138 176.159 177.300 -0.005 0.000 1.195 166 P CA 0.183 63.276 63.100 -0.011 0.000 0.768 166 P CB 0.423 32.193 31.700 0.116 0.000 0.838 167 I N 1.132 121.686 120.570 -0.025 0.000 2.918 167 I HA 0.334 4.506 4.170 0.003 0.000 0.301 167 I C -0.966 175.174 176.117 0.038 0.000 1.312 167 I CA -0.934 60.366 61.300 -0.001 0.000 1.007 167 I CB 2.012 40.005 38.000 -0.011 0.000 1.281 167 I HN 0.112 nan 8.210 nan 0.000 0.440 168 R N 5.140 125.684 120.500 0.073 0.000 2.308 168 R HA 0.113 4.455 4.340 0.003 0.000 0.305 168 R C 0.681 177.101 176.300 0.201 0.000 1.053 168 R CA -0.336 55.837 56.100 0.121 0.000 0.957 168 R CB 0.764 31.129 30.300 0.108 0.000 1.022 168 R HN 0.814 nan 8.270 nan 0.000 0.461 169 W N 3.386 124.702 121.300 0.027 0.000 2.341 169 W HA -0.241 4.423 4.660 0.006 0.000 0.283 169 W C 0.415 177.046 176.519 0.185 0.000 1.215 169 W CA 1.576 58.977 57.345 0.094 0.000 1.211 169 W CB 0.206 29.684 29.460 0.030 0.000 1.131 169 W HN 0.518 nan 8.180 nan 0.000 0.552 170 S N 0.241 116.020 115.700 0.132 0.000 2.387 170 S HA -0.247 4.225 4.470 0.003 0.000 0.226 170 S C 1.532 176.108 174.600 -0.041 0.000 1.026 170 S CA 1.580 59.778 58.200 -0.003 0.000 0.972 170 S CB -0.449 62.786 63.200 0.059 0.000 0.814 170 S HN 0.262 nan 8.310 nan 0.000 0.477 171 Q N 0.653 120.466 119.800 0.021 0.000 2.291 171 Q HA -0.057 4.285 4.340 0.003 0.000 0.206 171 Q C 1.547 177.545 176.000 -0.005 0.000 0.976 171 Q CA 1.201 57.006 55.803 0.003 0.000 0.875 171 Q CB -0.428 28.326 28.738 0.026 0.000 0.927 171 Q HN 0.554 nan 8.270 nan 0.000 0.450 172 F N -0.392 119.461 119.950 -0.162 0.000 2.074 172 F HA -0.005 4.525 4.527 0.005 0.000 0.290 172 F C 1.515 177.162 175.800 -0.255 0.000 1.118 172 F CA 1.189 59.071 58.000 -0.196 0.000 1.199 172 F CB -0.566 38.315 39.000 -0.199 0.000 1.012 172 F HN 0.081 nan 8.300 nan 0.000 0.472 173 L N 0.418 121.304 121.223 -0.561 0.000 2.021 173 L HA -0.311 4.030 4.340 0.003 0.000 0.215 173 L C 2.609 179.260 176.870 -0.365 0.000 1.074 173 L CA 1.667 56.163 54.840 -0.573 0.000 0.760 173 L CB -1.093 40.708 42.059 -0.430 0.000 0.889 173 L HN 0.288 nan 8.230 nan 0.000 0.433 174 L N -0.320 120.750 121.223 -0.254 0.000 2.042 174 L HA -0.224 4.118 4.340 0.003 0.000 0.210 174 L C 2.898 179.635 176.870 -0.222 0.000 1.076 174 L CA 1.697 56.426 54.840 -0.186 0.000 0.749 174 L CB -0.788 41.199 42.059 -0.121 0.000 0.893 174 L HN 0.466 nan 8.230 nan 0.000 0.432 175 S N -1.721 113.806 115.700 -0.288 0.000 2.400 175 S HA -0.218 4.254 4.470 0.003 0.000 0.232 175 S C 1.876 176.217 174.600 -0.431 0.000 1.025 175 S CA 0.936 58.935 58.200 -0.336 0.000 0.993 175 S CB -0.560 62.424 63.200 -0.360 0.000 0.808 175 S HN 0.458 nan 8.310 nan 0.000 0.478 176 H N 1.814 120.658 119.070 -0.377 0.000 2.307 176 H HA 0.257 4.814 4.556 0.002 0.000 0.303 176 H C 2.723 177.880 175.328 -0.287 0.000 1.073 176 H CA 1.377 57.206 56.048 -0.365 0.000 1.338 176 H CB -0.905 28.588 29.762 -0.448 0.000 1.389 176 H HN 0.564 nan 8.280 nan 0.000 0.503 177 A N 0.725 123.467 122.820 -0.130 0.000 2.024 177 A HA -0.103 4.219 4.320 0.003 0.000 0.220 177 A C 2.772 180.285 177.584 -0.117 0.000 1.164 177 A CA 1.446 53.416 52.037 -0.111 0.000 0.643 177 A CB -0.732 18.207 19.000 -0.102 0.000 0.806 177 A HN 0.206 nan 8.150 nan 0.000 0.451 178 V N -0.448 119.377 119.914 -0.150 0.000 2.379 178 V HA -0.182 3.940 4.120 0.003 0.000 0.245 178 V C 3.036 179.034 176.094 -0.160 0.000 1.044 178 V CA 1.744 63.962 62.300 -0.137 0.000 1.036 178 V CB -1.106 30.630 31.823 -0.146 0.000 0.664 178 V HN 0.600 nan 8.190 nan 0.000 0.453 179 A N -0.189 122.479 122.820 -0.254 0.000 1.902 179 A HA -0.161 4.161 4.320 0.003 0.000 0.217 179 A C 2.189 179.600 177.584 -0.288 0.000 1.181 179 A CA 1.686 53.486 52.037 -0.395 0.000 0.623 179 A CB -0.585 17.940 19.000 -0.793 0.000 0.818 179 A HN 0.502 nan 8.150 nan 0.000 0.443 180 L N -0.624 120.481 121.223 -0.196 0.000 2.191 180 L HA -0.157 4.185 4.340 0.003 0.000 0.212 180 L C 2.621 179.486 176.870 -0.009 0.000 1.103 180 L CA 1.553 56.366 54.840 -0.046 0.000 0.769 180 L CB -0.684 41.352 42.059 -0.039 0.000 0.908 180 L HN 0.352 nan 8.230 nan 0.000 0.438 181 T N -0.895 113.637 114.554 -0.037 0.000 2.821 181 T HA -0.124 4.228 4.350 0.003 0.000 0.267 181 T C 1.997 176.701 174.700 0.008 0.000 1.046 181 T CA 0.966 63.058 62.100 -0.013 0.000 1.139 181 T CB -0.082 68.771 68.868 -0.025 0.000 0.871 181 T HN 0.309 nan 8.240 nan 0.000 0.454 182 R N 0.967 121.471 120.500 0.007 0.000 2.148 182 R HA -0.037 4.304 4.340 0.003 0.000 0.223 182 R C 1.928 178.267 176.300 0.066 0.000 1.088 182 R CA 1.087 57.208 56.100 0.035 0.000 0.985 182 R CB -0.174 30.151 30.300 0.041 0.000 0.880 182 R HN 0.412 nan 8.270 nan 0.000 0.451 183 D N -0.043 120.412 120.400 0.090 0.000 2.117 183 D HA -0.109 4.532 4.640 0.003 0.000 0.198 183 D C 1.778 178.118 176.300 0.067 0.000 0.982 183 D CA 1.137 55.193 54.000 0.094 0.000 0.828 183 D CB -0.172 40.702 40.800 0.124 0.000 0.967 183 D HN 0.006 nan 8.370 nan 0.000 0.464 184 S N 0.096 115.828 115.700 0.055 0.000 2.402 184 S HA -0.163 4.309 4.470 0.003 0.000 0.229 184 S C 1.780 176.407 174.600 0.044 0.000 1.021 184 S CA 1.032 59.261 58.200 0.047 0.000 0.974 184 S CB 0.062 63.282 63.200 0.033 0.000 0.800 184 S HN 0.237 nan 8.310 nan 0.000 0.484 185 E N 0.224 120.448 120.200 0.040 0.000 2.072 185 E HA -0.054 4.298 4.350 0.003 0.000 0.190 185 E C 2.363 178.990 176.600 0.045 0.000 0.982 185 E CA 0.519 56.941 56.400 0.037 0.000 0.803 185 E CB 0.007 29.725 29.700 0.030 0.000 0.755 185 E HN 0.401 nan 8.360 nan 0.000 0.453 186 R N 0.410 120.940 120.500 0.051 0.000 2.081 186 R HA -0.105 4.237 4.340 0.003 0.000 0.235 186 R C 2.659 179.002 176.300 0.072 0.000 1.131 186 R CA 1.172 57.305 56.100 0.055 0.000 0.960 186 R CB -0.436 29.894 30.300 0.050 0.000 0.856 186 R HN 0.270 nan 8.270 nan 0.000 0.436 187 L N 0.389 121.660 121.223 0.080 0.000 2.187 187 L HA -0.092 4.250 4.340 0.003 0.000 0.213 187 L C 2.056 178.982 176.870 0.093 0.000 1.100 187 L CA 1.540 56.445 54.840 0.109 0.000 0.765 187 L CB -0.428 41.699 42.059 0.113 0.000 0.904 187 L HN 0.252 nan 8.230 nan 0.000 0.437 188 G N -0.670 108.170 108.800 0.067 0.000 2.404 188 G HA2 -0.233 3.728 3.960 0.003 0.000 0.215 188 G HA3 -0.233 3.728 3.960 0.003 0.000 0.215 188 G C 1.296 176.230 174.900 0.055 0.000 1.174 188 G CA 0.703 45.834 45.100 0.052 0.000 0.780 188 G HN 0.491 nan 8.290 nan 0.000 0.537 189 E N 0.005 120.240 120.200 0.058 0.000 2.110 189 E HA -0.073 4.278 4.350 0.003 0.000 0.193 189 E C 2.693 179.338 176.600 0.075 0.000 0.988 189 E CA 0.816 57.252 56.400 0.058 0.000 0.804 189 E CB -0.080 29.652 29.700 0.054 0.000 0.745 189 E HN 0.296 nan 8.360 nan 0.000 0.458 190 V N 1.767 121.739 119.914 0.097 0.000 2.237 190 V HA -0.291 3.831 4.120 0.003 0.000 0.245 190 V C 2.400 178.565 176.094 0.118 0.000 1.046 190 V CA 1.906 64.284 62.300 0.130 0.000 1.007 190 V CB -0.531 31.402 31.823 0.182 0.000 0.638 190 V HN 0.228 nan 8.190 nan 0.000 0.445 191 K N -0.050 120.409 120.400 0.099 0.000 2.173 191 K HA -0.254 4.067 4.320 0.003 0.000 0.207 191 K C 2.313 178.945 176.600 0.054 0.000 1.046 191 K CA 1.742 58.068 56.287 0.065 0.000 0.929 191 K CB -0.105 32.419 32.500 0.040 0.000 0.720 191 K HN 0.409 nan 8.250 nan 0.000 0.453 192 R N -0.173 120.361 120.500 0.057 0.000 2.057 192 R HA -0.014 4.327 4.340 0.003 0.000 0.229 192 R C 2.522 178.858 176.300 0.061 0.000 1.136 192 R CA 1.085 57.216 56.100 0.051 0.000 0.952 192 R CB -0.231 30.095 30.300 0.044 0.000 0.848 192 R HN 0.149 nan 8.270 nan 0.000 0.430 193 R N 0.311 120.853 120.500 0.070 0.000 2.193 193 R HA -0.102 4.240 4.340 0.003 0.000 0.229 193 R C 1.864 178.204 176.300 0.067 0.000 1.110 193 R CA 1.003 57.145 56.100 0.070 0.000 0.988 193 R CB -0.131 30.221 30.300 0.086 0.000 0.871 193 R HN 0.117 nan 8.270 nan 0.000 0.458 194 I N 0.331 120.949 120.570 0.080 0.000 2.500 194 I HA -0.152 4.019 4.170 0.003 0.000 0.252 194 I C 1.002 177.179 176.117 0.100 0.000 1.142 194 I CA 0.861 62.194 61.300 0.056 0.000 1.451 194 I CB -0.313 37.738 38.000 0.085 0.000 1.093 194 I HN -0.064 nan 8.210 nan 0.000 0.430 195 N N 1.059 119.836 118.700 0.127 0.000 3.105 195 N HA 0.069 4.811 4.740 0.003 0.000 0.309 195 N C -1.160 174.531 175.510 0.303 0.000 1.291 195 N CA 0.227 53.418 53.050 0.236 0.000 1.153 195 N CB -0.222 38.322 38.487 0.095 0.000 1.447 195 N HN -0.076 nan 8.380 nan 0.000 0.555 196 V N 1.912 121.946 119.914 0.199 0.000 2.445 196 V HA 0.203 4.325 4.120 0.003 0.000 0.283 196 V C 0.003 175.841 176.094 -0.426 0.000 1.014 196 V CA -1.123 61.148 62.300 -0.048 0.000 0.852 196 V CB 1.359 33.148 31.823 -0.057 0.000 1.021 196 V HN 0.167 nan 8.190 nan 0.000 0.435 197 L N 8.973 129.694 121.223 -0.837 0.000 2.640 197 L HA 0.174 4.516 4.340 0.003 0.000 0.280 197 L C -1.098 175.435 176.870 -0.561 0.000 1.229 197 L CA 0.316 54.438 54.840 -1.198 0.000 0.919 197 L CB 0.792 42.344 42.059 -0.845 0.000 1.168 197 L HN 0.403 nan 8.230 nan 0.000 0.496 198 P HA 0.008 nan 4.420 nan 0.000 0.252 198 P C 0.601 177.787 177.300 -0.190 0.000 1.211 198 P CA 0.017 62.958 63.100 -0.264 0.000 0.824 198 P CB 0.404 31.962 31.700 -0.236 0.000 1.077 199 L N 0.464 121.560 121.223 -0.213 0.000 2.529 199 L HA 0.129 4.470 4.340 0.003 0.000 0.287 199 L C 1.438 178.270 176.870 -0.063 0.000 1.241 199 L CA 1.643 56.412 54.840 -0.118 0.000 0.857 199 L CB -0.422 41.590 42.059 -0.078 0.000 1.113 199 L HN 0.325 nan 8.230 nan 0.000 0.504 200 G N 1.395 110.191 108.800 -0.006 0.000 2.132 200 G HA2 -0.281 3.680 3.960 0.003 0.000 0.234 200 G HA3 -0.281 3.680 3.960 0.003 0.000 0.234 200 G C 0.552 175.450 174.900 -0.004 0.000 0.989 200 G CA 0.452 45.573 45.100 0.035 0.000 0.676 200 G HN 0.801 nan 8.290 nan 0.000 0.522 201 S N -0.413 115.268 115.700 -0.033 0.000 2.554 201 S HA 0.555 5.026 4.470 0.003 0.000 0.226 201 S C 1.728 176.312 174.600 -0.027 0.000 0.980 201 S CA 0.886 59.068 58.200 -0.031 0.000 0.939 201 S CB 0.712 63.886 63.200 -0.042 0.000 0.832 201 S HN 2.404 nan 8.310 nan 0.000 0.486 202 G N 1.585 110.366 108.800 -0.032 0.000 2.692 202 G HA2 -0.035 3.926 3.960 0.003 0.000 0.248 202 G HA3 -0.035 3.926 3.960 0.003 0.000 0.248 202 G C 0.746 175.613 174.900 -0.054 0.000 1.340 202 G CA -0.132 44.946 45.100 -0.037 0.000 0.896 202 G HN 1.275 nan 8.290 nan 0.000 0.570 203 A N -1.411 121.378 122.820 -0.050 0.000 2.218 203 A HA 0.636 4.958 4.320 0.003 0.000 0.209 203 A C 1.884 179.450 177.584 -0.030 0.000 1.168 203 A CA 2.057 54.055 52.037 -0.064 0.000 0.804 203 A CB -0.013 18.947 19.000 -0.067 0.000 0.834 203 A HN 1.619 nan 8.150 nan 0.000 0.482 204 L N -4.364 116.852 121.223 -0.013 0.000 1.537 204 L HA 0.203 4.545 4.340 0.003 0.000 0.162 204 L C 1.512 178.385 176.870 0.005 0.000 1.295 204 L CA 0.882 55.726 54.840 0.007 0.000 1.245 204 L CB -0.528 41.540 42.059 0.015 0.000 2.567 204 L HN 0.122 nan 8.230 nan 0.000 0.494 205 A N 0.583 123.404 122.820 0.001 0.000 2.348 205 A HA 0.619 4.940 4.320 0.003 0.000 0.224 205 A C 0.889 178.473 177.584 0.000 0.000 1.227 205 A CA 0.724 52.763 52.037 0.002 0.000 0.885 205 A CB -0.068 18.934 19.000 0.003 0.000 0.933 205 A HN 0.805 nan 8.150 nan 0.000 0.506 206 G N -0.294 108.504 108.800 -0.003 0.000 2.525 206 G HA2 -0.063 3.898 3.960 0.003 0.000 0.685 206 G HA3 -0.063 3.898 3.960 0.003 0.000 0.685 206 G C -0.645 174.258 174.900 0.005 0.000 1.290 206 G CA -0.354 44.744 45.100 -0.002 0.000 0.915 206 G HN 0.672 nan 8.290 nan 0.000 0.548 207 N N 1.327 120.036 118.700 0.015 0.000 2.411 207 N HA 0.550 5.291 4.740 0.003 0.000 0.259 207 N C -0.038 175.488 175.510 0.027 0.000 1.103 207 N CA -1.101 51.970 53.050 0.036 0.000 0.954 207 N CB 1.359 39.888 38.487 0.070 0.000 1.085 207 N HN 0.333 nan 8.380 nan 0.000 0.485 208 P HA -0.062 nan 4.420 nan 0.000 0.225 208 P C 0.601 177.911 177.300 0.016 0.000 1.156 208 P CA 0.519 63.630 63.100 0.017 0.000 0.787 208 P CB 0.348 32.057 31.700 0.016 0.000 0.802 209 L N 0.658 121.896 121.223 0.026 0.000 2.737 209 L HA -0.011 4.331 4.340 0.003 0.000 0.246 209 L C 0.583 177.450 176.870 -0.005 0.000 1.153 209 L CA 1.092 55.938 54.840 0.011 0.000 0.920 209 L CB -2.392 39.676 42.059 0.015 0.000 1.090 209 L HN 0.146 nan 8.230 nan 0.000 0.430 210 D N -0.105 120.295 120.400 -0.001 0.000 2.845 210 D HA -0.290 4.352 4.640 0.003 0.000 0.229 210 D C 0.757 177.045 176.300 -0.020 0.000 1.170 210 D CA 0.364 54.359 54.000 -0.008 0.000 0.717 210 D CB -0.572 40.221 40.800 -0.010 0.000 1.073 210 D HN 0.363 nan 8.370 nan 0.000 0.424 211 I N 0.128 120.682 120.570 -0.026 0.000 3.205 211 I HA -0.128 4.044 4.170 0.003 0.000 0.287 211 I C 0.620 176.713 176.117 -0.041 0.000 1.266 211 I CA 0.583 61.849 61.300 -0.058 0.000 1.378 211 I CB 0.424 38.370 38.000 -0.090 0.000 1.347 211 I HN 0.102 nan 8.210 nan 0.000 0.603 212 D N 4.889 125.257 120.400 -0.053 0.000 2.441 212 D HA 0.172 4.813 4.640 0.003 0.000 0.221 212 D C 0.917 177.201 176.300 -0.025 0.000 1.156 212 D CA -0.044 53.936 54.000 -0.034 0.000 0.896 212 D CB 0.528 41.307 40.800 -0.035 0.000 1.028 212 D HN 0.345 nan 8.370 nan 0.000 0.509 213 R N 2.227 122.718 120.500 -0.015 0.000 2.148 213 R HA -0.124 4.218 4.340 0.003 0.000 0.227 213 R C 1.377 177.672 176.300 -0.009 0.000 1.103 213 R CA 0.780 56.874 56.100 -0.010 0.000 0.983 213 R CB 0.140 30.430 30.300 -0.018 0.000 0.874 213 R HN 0.373 nan 8.270 nan 0.000 0.451 214 E N 1.234 121.429 120.200 -0.008 0.000 2.153 214 E HA -0.150 4.202 4.350 0.003 0.000 0.194 214 E C 1.826 178.430 176.600 0.007 0.000 0.988 214 E CA 1.235 57.634 56.400 -0.001 0.000 0.811 214 E CB -0.077 29.622 29.700 -0.003 0.000 0.746 214 E HN 0.188 nan 8.360 nan 0.000 0.466 215 M N -0.417 119.182 119.600 -0.001 0.000 2.175 215 M HA -0.105 4.377 4.480 0.003 0.000 0.264 215 M C 1.848 178.158 176.300 0.018 0.000 1.063 215 M CA 1.136 56.437 55.300 0.001 0.000 1.119 215 M CB -0.032 32.558 32.600 -0.017 0.000 1.377 215 M HN 0.211 nan 8.290 nan 0.000 0.415 216 L N -0.755 120.481 121.223 0.022 0.000 2.017 216 L HA -0.238 4.104 4.340 0.003 0.000 0.208 216 L C 2.676 179.600 176.870 0.089 0.000 1.073 216 L CA 1.353 56.224 54.840 0.051 0.000 0.745 216 L CB -0.869 41.217 42.059 0.045 0.000 0.894 216 L HN 0.333 nan 8.230 nan 0.000 0.432 217 R N 0.010 120.553 120.500 0.071 0.000 2.103 217 R HA -0.244 4.098 4.340 0.003 0.000 0.234 217 R C 2.568 178.950 176.300 0.136 0.000 1.132 217 R CA 2.266 58.443 56.100 0.128 0.000 0.925 217 R CB -0.605 29.737 30.300 0.071 0.000 0.842 217 R HN 0.257 nan 8.270 nan 0.000 0.430 218 S N 0.119 115.862 115.700 0.072 0.000 2.387 218 S HA -0.166 4.305 4.470 0.003 0.000 0.230 218 S C 1.834 176.460 174.600 0.044 0.000 1.035 218 S CA 1.455 59.683 58.200 0.048 0.000 1.014 218 S CB -0.227 62.988 63.200 0.026 0.000 0.836 218 S HN 0.384 nan 8.310 nan 0.000 0.466 219 E N 0.781 121.013 120.200 0.053 0.000 2.028 219 E HA -0.009 4.342 4.350 0.003 0.000 0.191 219 E C 1.920 178.552 176.600 0.053 0.000 0.988 219 E CA 1.046 57.474 56.400 0.046 0.000 0.799 219 E CB -0.361 29.367 29.700 0.047 0.000 0.755 219 E HN 0.550 nan 8.360 nan 0.000 0.447 220 L N 0.348 121.637 121.223 0.111 0.000 2.599 220 L HA -0.022 4.320 4.340 0.003 0.000 0.230 220 L C 0.405 177.238 176.870 -0.062 0.000 1.141 220 L CA 0.260 55.156 54.840 0.094 0.000 0.877 220 L CB -0.039 42.208 42.059 0.312 0.000 1.009 220 L HN 0.116 nan 8.230 nan 0.000 0.447 221 D N -1.951 118.439 120.400 -0.017 0.000 3.099 221 D HA -0.228 4.413 4.640 0.003 0.000 0.213 221 D C 0.325 176.539 176.300 -0.143 0.000 1.121 221 D CA 0.478 54.424 54.000 -0.090 0.000 0.951 221 D CB -1.145 39.568 40.800 -0.146 0.000 1.102 221 D HN 0.107 nan 8.370 nan 0.000 0.423 222 F N -0.348 119.587 119.950 -0.025 0.000 2.188 222 F HA 0.517 5.045 4.527 0.002 0.000 0.279 222 F C 2.066 177.852 175.800 -0.024 0.000 1.210 222 F CA 0.609 58.591 58.000 -0.030 0.000 1.200 222 F CB 0.137 39.116 39.000 -0.035 0.000 1.552 222 F HN -0.022 nan 8.300 nan 0.000 0.507 223 A N -0.985 121.977 122.820 0.236 0.000 2.009 223 A HA 0.358 4.680 4.320 0.003 0.000 0.197 223 A C 0.196 177.831 177.584 0.085 0.000 1.471 223 A CA 0.671 52.775 52.037 0.112 0.000 0.973 223 A CB -0.423 18.624 19.000 0.078 0.000 1.020 223 A HN 0.510 nan 8.150 nan 0.000 0.476 224 S N -1.423 114.327 115.700 0.084 0.000 2.806 224 S HA 0.817 5.289 4.470 0.003 0.000 0.306 224 S C -1.067 173.516 174.600 -0.027 0.000 1.167 224 S CA -0.552 57.663 58.200 0.025 0.000 0.847 224 S CB 1.157 64.366 63.200 0.015 0.000 1.216 224 S HN 0.173 nan 8.310 nan 0.000 0.532 225 I N 1.937 122.479 120.570 -0.047 0.000 2.466 225 I HA 0.362 4.533 4.170 0.003 0.000 0.289 225 I C 0.147 176.216 176.117 -0.080 0.000 1.026 225 I CA -0.187 61.060 61.300 -0.088 0.000 1.078 225 I CB 2.267 40.231 38.000 -0.061 0.000 1.249 225 I HN 0.900 nan 8.210 nan 0.000 0.429 226 S N 6.312 121.945 115.700 -0.111 0.000 2.599 226 S HA -0.002 4.470 4.470 0.003 0.000 0.303 226 S C 0.895 175.466 174.600 -0.047 0.000 1.267 226 S CA -0.022 58.130 58.200 -0.080 0.000 1.055 226 S CB 0.267 63.411 63.200 -0.093 0.000 0.790 226 S HN 0.605 nan 8.310 nan 0.000 0.500 227 L N 1.437 122.643 121.223 -0.029 0.000 2.529 227 L HA 0.288 4.630 4.340 0.003 0.000 0.223 227 L C 0.952 177.815 176.870 -0.012 0.000 1.113 227 L CA 0.285 55.114 54.840 -0.017 0.000 0.861 227 L CB -0.801 41.253 42.059 -0.009 0.000 1.012 227 L HN 0.811 nan 8.230 nan 0.000 0.461 228 N N -0.850 117.843 118.700 -0.013 0.000 2.519 228 N HA 0.050 4.791 4.740 0.003 0.000 0.291 228 N C 0.981 176.487 175.510 -0.007 0.000 1.107 228 N CA 0.107 53.154 53.050 -0.006 0.000 0.904 228 N CB 1.289 39.777 38.487 0.002 0.000 1.500 228 N HN -0.022 nan 8.380 nan 0.000 0.510 229 S N 3.639 119.334 115.700 -0.008 0.000 2.368 229 S HA -0.320 4.151 4.470 0.003 0.000 0.226 229 S C 1.741 176.344 174.600 0.004 0.000 1.044 229 S CA 1.230 59.425 58.200 -0.008 0.000 1.062 229 S CB -0.390 62.807 63.200 -0.006 0.000 0.931 229 S HN 0.669 nan 8.310 nan 0.000 0.440 230 M N 1.940 121.547 119.600 0.011 0.000 2.080 230 M HA -0.142 4.339 4.480 0.003 0.000 0.260 230 M C 2.459 178.777 176.300 0.030 0.000 1.068 230 M CA 2.131 57.445 55.300 0.022 0.000 1.109 230 M CB -0.730 31.882 32.600 0.020 0.000 1.342 230 M HN 0.476 nan 8.290 nan 0.000 0.405 231 D N 0.599 121.013 120.400 0.024 0.000 2.084 231 D HA -0.162 4.480 4.640 0.003 0.000 0.194 231 D C 1.897 178.223 176.300 0.043 0.000 0.990 231 D CA 1.861 55.881 54.000 0.032 0.000 0.826 231 D CB 0.070 40.885 40.800 0.024 0.000 0.971 231 D HN 0.316 nan 8.370 nan 0.000 0.453 232 A N 0.463 123.296 122.820 0.022 0.000 2.032 232 A HA -0.153 4.168 4.320 0.003 0.000 0.221 232 A C 2.480 180.090 177.584 0.044 0.000 1.165 232 A CA 1.179 53.223 52.037 0.011 0.000 0.645 232 A CB -0.571 18.408 19.000 -0.035 0.000 0.807 232 A HN 0.426 nan 8.150 nan 0.000 0.453 233 I N -0.423 120.181 120.570 0.056 0.000 2.429 233 I HA -0.129 4.043 4.170 0.003 0.000 0.247 233 I C 2.699 178.905 176.117 0.149 0.000 1.099 233 I CA 1.288 62.644 61.300 0.093 0.000 1.422 233 I CB -0.103 37.940 38.000 0.073 0.000 1.112 233 I HN 0.445 nan 8.210 nan 0.000 0.430 234 S N 0.509 116.276 115.700 0.112 0.000 2.470 234 S HA -0.054 4.418 4.470 0.003 0.000 0.225 234 S C 0.777 175.424 174.600 0.079 0.000 1.006 234 S CA -0.120 58.135 58.200 0.092 0.000 0.934 234 S CB -0.607 62.627 63.200 0.057 0.000 0.778 234 S HN 0.456 nan 8.310 nan 0.000 0.517 235 E N 1.327 121.589 120.200 0.104 0.000 2.331 235 E HA 0.399 4.751 4.350 0.003 0.000 0.272 235 E C 0.079 176.787 176.600 0.179 0.000 1.036 235 E CA -0.629 55.840 56.400 0.116 0.000 0.864 235 E CB 0.513 30.285 29.700 0.120 0.000 1.035 235 E HN -0.019 nan 8.360 nan 0.000 0.408 236 R N 2.895 123.433 120.500 0.063 0.000 2.668 236 R HA 0.139 4.480 4.340 0.003 0.000 0.435 236 R C -0.514 175.670 176.300 -0.194 0.000 1.059 236 R CA -0.240 55.774 56.100 -0.143 0.000 1.073 236 R CB 0.151 30.328 30.300 -0.206 0.000 1.401 236 R HN 0.614 nan 8.270 nan 0.000 0.590 237 D N 0.699 121.131 120.400 0.053 0.000 2.123 237 D HA -0.181 4.461 4.640 0.003 0.000 0.196 237 D C 1.677 178.044 176.300 0.111 0.000 0.992 237 D CA 1.361 55.411 54.000 0.083 0.000 0.833 237 D CB -0.230 40.658 40.800 0.146 0.000 0.954 237 D HN 0.368 nan 8.370 nan 0.000 0.455 238 F N 0.156 120.151 119.950 0.074 0.000 2.161 238 F HA -0.148 4.380 4.527 0.002 0.000 0.300 238 F C 2.145 178.035 175.800 0.149 0.000 1.089 238 F CA 0.510 58.571 58.000 0.102 0.000 1.282 238 F CB -1.033 38.016 39.000 0.081 0.000 1.010 238 F HN -0.177 nan 8.300 nan 0.000 0.485 239 V N 0.883 120.443 119.914 -0.590 0.000 2.244 239 V HA -0.237 3.884 4.120 0.003 0.000 0.244 239 V C 2.564 178.635 176.094 -0.039 0.000 1.042 239 V CA 1.658 63.769 62.300 -0.316 0.000 1.006 239 V CB -0.876 30.641 31.823 -0.509 0.000 0.641 239 V HN 0.356 nan 8.190 nan 0.000 0.446 240 V N -0.036 119.823 119.914 -0.091 0.000 2.255 240 V HA -0.337 3.785 4.120 0.003 0.000 0.247 240 V C 2.498 178.602 176.094 0.016 0.000 1.051 240 V CA 2.523 64.801 62.300 -0.037 0.000 1.018 240 V CB -0.613 31.184 31.823 -0.043 0.000 0.641 240 V HN 0.655 nan 8.190 nan 0.000 0.445 241 E N -0.441 119.796 120.200 0.062 0.000 2.033 241 E HA -0.305 4.047 4.350 0.003 0.000 0.199 241 E C 2.115 178.788 176.600 0.121 0.000 1.011 241 E CA 2.076 58.532 56.400 0.094 0.000 0.815 241 E CB -0.291 29.490 29.700 0.136 0.000 0.755 241 E HN 0.553 nan 8.360 nan 0.000 0.451 242 F N 0.912 120.891 119.950 0.050 0.000 2.161 242 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 242 F C 1.814 177.638 175.800 0.040 0.000 1.089 242 F CA 1.022 59.059 58.000 0.061 0.000 1.282 242 F CB -0.278 38.777 39.000 0.091 0.000 1.010 242 F HN 0.069 nan 8.300 nan 0.000 0.485 243 L N 0.141 121.239 121.223 -0.208 0.000 2.131 243 L HA -0.168 4.173 4.340 0.003 0.000 0.210 243 L C 2.573 179.314 176.870 -0.214 0.000 1.092 243 L CA 1.842 56.502 54.840 -0.300 0.000 0.759 243 L CB -1.323 40.668 42.059 -0.114 0.000 0.903 243 L HN 0.147 nan 8.230 nan 0.000 0.435 244 S N -1.481 114.150 115.700 -0.114 0.000 2.371 244 S HA -0.105 4.367 4.470 0.003 0.000 0.224 244 S C 2.086 176.632 174.600 -0.089 0.000 1.029 244 S CA 1.028 59.189 58.200 -0.066 0.000 0.978 244 S CB -0.278 62.909 63.200 -0.021 0.000 0.833 244 S HN 0.206 nan 8.310 nan 0.000 0.466 245 V N 2.219 122.074 119.914 -0.098 0.000 2.295 245 V HA -0.199 3.922 4.120 0.003 0.000 0.246 245 V C 2.700 178.714 176.094 -0.133 0.000 1.049 245 V CA 1.754 64.006 62.300 -0.079 0.000 1.024 245 V CB -1.168 30.648 31.823 -0.012 0.000 0.648 245 V HN 0.544 nan 8.190 nan 0.000 0.447 246 A N -0.617 122.048 122.820 -0.259 0.000 1.933 246 A HA -0.226 4.095 4.320 0.003 0.000 0.218 246 A C 2.378 179.870 177.584 -0.153 0.000 1.175 246 A CA 2.489 54.379 52.037 -0.245 0.000 0.628 246 A CB -0.871 17.866 19.000 -0.438 0.000 0.814 246 A HN 0.517 nan 8.150 nan 0.000 0.444 247 T N -0.054 114.418 114.554 -0.136 0.000 2.737 247 T HA -0.065 4.287 4.350 0.003 0.000 0.265 247 T C 1.841 176.465 174.700 -0.126 0.000 1.038 247 T CA 1.276 63.330 62.100 -0.077 0.000 1.144 247 T CB -0.318 68.550 68.868 0.001 0.000 0.866 247 T HN 0.368 nan 8.240 nan 0.000 0.434 248 L N 0.773 121.903 121.223 -0.155 0.000 2.083 248 L HA -0.043 4.299 4.340 0.003 0.000 0.209 248 L C 2.289 178.927 176.870 -0.388 0.000 1.083 248 L CA 0.894 55.573 54.840 -0.269 0.000 0.752 248 L CB -0.263 41.669 42.059 -0.213 0.000 0.899 248 L HN 0.229 nan 8.230 nan 0.000 0.433 249 L N -0.504 120.604 121.223 -0.193 0.000 1.994 249 L HA -0.240 4.102 4.340 0.003 0.000 0.208 249 L C 2.418 179.239 176.870 -0.081 0.000 1.071 249 L CA 1.938 56.727 54.840 -0.085 0.000 0.745 249 L CB -0.618 41.432 42.059 -0.015 0.000 0.892 249 L HN 0.185 nan 8.230 nan 0.000 0.431 250 M N -0.532 119.016 119.600 -0.086 0.000 2.108 250 M HA -0.224 4.257 4.480 0.003 0.000 0.261 250 M C 2.463 178.720 176.300 -0.072 0.000 1.066 250 M CA 1.768 57.032 55.300 -0.060 0.000 1.107 250 M CB -1.188 31.383 32.600 -0.049 0.000 1.356 250 M HN 0.335 nan 8.290 nan 0.000 0.406 251 I N -0.887 119.601 120.570 -0.137 0.000 2.127 251 I HA -0.375 3.797 4.170 0.003 0.000 0.241 251 I C 2.326 178.417 176.117 -0.044 0.000 1.075 251 I CA 1.505 62.728 61.300 -0.128 0.000 1.334 251 I CB -0.495 37.388 38.000 -0.195 0.000 1.040 251 I HN 0.396 nan 8.210 nan 0.000 0.405 252 H N 0.352 119.404 119.070 -0.031 0.000 2.265 252 H HA -0.230 4.327 4.556 0.002 0.000 0.293 252 H C 2.344 177.656 175.328 -0.027 0.000 1.089 252 H CA 1.662 57.704 56.048 -0.010 0.000 1.244 252 H CB -0.205 29.553 29.762 -0.007 0.000 1.355 252 H HN 0.239 nan 8.280 nan 0.000 0.485 253 L N 0.391 121.665 121.223 0.085 0.000 2.013 253 L HA -0.246 4.096 4.340 0.003 0.000 0.212 253 L C 2.871 179.714 176.870 -0.044 0.000 1.073 253 L CA 1.470 56.302 54.840 -0.014 0.000 0.753 253 L CB -0.682 41.363 42.059 -0.022 0.000 0.890 253 L HN 0.409 nan 8.230 nan 0.000 0.432 254 S N -0.050 115.633 115.700 -0.028 0.000 2.383 254 S HA -0.286 4.186 4.470 0.003 0.000 0.229 254 S C 2.063 176.640 174.600 -0.038 0.000 1.030 254 S CA 1.582 59.758 58.200 -0.040 0.000 1.002 254 S CB -0.390 62.785 63.200 -0.042 0.000 0.829 254 S HN 0.414 nan 8.310 nan 0.000 0.467 255 K N 0.633 121.033 120.400 0.000 0.000 2.057 255 K HA -0.062 4.260 4.320 0.003 0.000 0.206 255 K C 2.362 178.965 176.600 0.005 0.000 1.050 255 K CA 1.482 57.789 56.287 0.033 0.000 0.935 255 K CB -0.342 32.226 32.500 0.114 0.000 0.715 255 K HN 0.557 nan 8.250 nan 0.000 0.439 256 M N 0.462 119.994 119.600 -0.113 0.000 2.086 256 M HA -0.146 4.336 4.480 0.003 0.000 0.261 256 M C 2.097 178.254 176.300 -0.238 0.000 1.067 256 M CA 1.747 56.778 55.300 -0.448 0.000 1.116 256 M CB -0.154 32.014 32.600 -0.721 0.000 1.348 256 M HN 0.251 nan 8.290 nan 0.000 0.407 257 A N 0.090 122.815 122.820 -0.158 0.000 1.883 257 A HA -0.273 4.049 4.320 0.003 0.000 0.217 257 A C 1.832 179.344 177.584 -0.119 0.000 1.186 257 A CA 2.297 54.266 52.037 -0.113 0.000 0.624 257 A CB -1.003 17.949 19.000 -0.080 0.000 0.822 257 A HN 0.674 nan 8.150 nan 0.000 0.444 258 E N 0.420 120.551 120.200 -0.115 0.000 2.049 258 E HA -0.230 4.121 4.350 0.003 0.000 0.198 258 E C 1.549 178.008 176.600 -0.235 0.000 1.007 258 E CA 1.915 58.231 56.400 -0.140 0.000 0.809 258 E CB -0.276 29.362 29.700 -0.103 0.000 0.749 258 E HN 0.566 nan 8.360 nan 0.000 0.450 259 D N -0.282 119.972 120.400 -0.243 0.000 2.087 259 D HA -0.166 4.476 4.640 0.003 0.000 0.192 259 D C 1.970 177.878 176.300 -0.653 0.000 0.993 259 D CA 1.166 54.860 54.000 -0.510 0.000 0.828 259 D CB -0.355 40.333 40.800 -0.186 0.000 0.968 259 D HN 0.183 nan 8.370 nan 0.000 0.448 260 L N 0.844 121.922 121.223 -0.241 0.000 2.187 260 L HA -0.125 4.217 4.340 0.003 0.000 0.213 260 L C 2.409 179.230 176.870 -0.081 0.000 1.100 260 L CA 0.914 55.729 54.840 -0.042 0.000 0.765 260 L CB -0.507 41.585 42.059 0.056 0.000 0.904 260 L HN 0.110 nan 8.230 nan 0.000 0.437 261 I N -1.326 119.152 120.570 -0.154 0.000 2.233 261 I HA -0.281 3.891 4.170 0.003 0.000 0.243 261 I C 2.294 178.286 176.117 -0.207 0.000 1.093 261 I CA 1.146 62.367 61.300 -0.131 0.000 1.380 261 I CB -0.128 37.800 38.000 -0.120 0.000 1.067 261 I HN 0.137 nan 8.210 nan 0.000 0.413 262 I N -0.209 120.144 120.570 -0.362 0.000 2.286 262 I HA -0.315 3.857 4.170 0.003 0.000 0.248 262 I C 2.323 178.051 176.117 -0.648 0.000 1.115 262 I CA 1.350 62.318 61.300 -0.552 0.000 1.392 262 I CB -0.363 37.189 38.000 -0.746 0.000 1.065 262 I HN 0.196 nan 8.210 nan 0.000 0.418 263 Y N 0.565 120.551 120.300 -0.524 0.000 2.352 263 Y HA -0.134 4.417 4.550 0.002 0.000 0.292 263 Y C 2.873 178.687 175.900 -0.143 0.000 1.136 263 Y CA 0.815 58.705 58.100 -0.351 0.000 1.227 263 Y CB -1.155 37.294 38.460 -0.018 0.000 0.991 263 Y HN 0.260 nan 8.280 nan 0.000 0.545 264 S N -0.454 115.278 115.700 0.052 0.000 2.607 264 S HA -0.010 4.461 4.470 0.003 0.000 0.224 264 S C 0.964 175.576 174.600 0.020 0.000 0.969 264 S CA 0.095 58.327 58.200 0.053 0.000 0.927 264 S CB -1.277 61.950 63.200 0.044 0.000 0.772 264 S HN 0.406 nan 8.310 nan 0.000 0.533 265 T N -1.256 113.291 114.554 -0.013 0.000 2.766 265 T HA 0.383 4.735 4.350 0.003 0.000 0.295 265 T C 1.202 175.933 174.700 0.052 0.000 1.024 265 T CA -0.047 62.063 62.100 0.016 0.000 1.018 265 T CB 0.918 69.806 68.868 0.032 0.000 1.002 265 T HN 0.095 nan 8.240 nan 0.000 0.532 266 S N 0.922 116.649 115.700 0.045 0.000 2.338 266 S HA -0.077 4.394 4.470 0.003 0.000 0.218 266 S C 2.024 176.645 174.600 0.035 0.000 1.032 266 S CA 1.289 59.510 58.200 0.035 0.000 0.999 266 S CB -0.633 62.581 63.200 0.024 0.000 0.905 266 S HN 0.860 nan 8.310 nan 0.000 0.439 267 E N 1.104 121.332 120.200 0.046 0.000 2.113 267 E HA -0.189 4.162 4.350 0.003 0.000 0.210 267 E C 1.641 178.191 176.600 -0.084 0.000 1.040 267 E CA 1.680 58.083 56.400 0.005 0.000 0.847 267 E CB -0.529 29.204 29.700 0.056 0.000 0.755 267 E HN 0.493 nan 8.360 nan 0.000 0.459 268 F N -0.921 118.878 119.950 -0.251 0.000 2.118 268 F HA 0.141 4.670 4.527 0.003 0.000 0.293 268 F C 2.082 177.611 175.800 -0.452 0.000 1.102 268 F CA 1.290 58.949 58.000 -0.568 0.000 1.247 268 F CB -0.660 37.920 39.000 -0.700 0.000 1.017 268 F HN 0.217 nan 8.300 nan 0.000 0.475 269 G N -0.494 108.312 108.800 0.010 0.000 2.233 269 G HA2 -0.321 3.641 3.960 0.003 0.000 0.270 269 G HA3 -0.321 3.641 3.960 0.003 0.000 0.270 269 G C 0.886 175.922 174.900 0.227 0.000 1.011 269 G CA 0.506 45.657 45.100 0.086 0.000 0.762 269 G HN 0.243 nan 8.290 nan 0.000 0.511 270 F N -0.685 119.275 119.950 0.017 0.000 2.325 270 F HA 0.348 4.877 4.527 0.003 0.000 0.299 270 F C 1.560 177.261 175.800 -0.166 0.000 1.090 270 F CA 1.066 58.990 58.000 -0.126 0.000 1.392 270 F CB -0.410 38.443 39.000 -0.244 0.000 1.053 270 F HN 0.504 nan 8.300 nan 0.000 0.521 271 L N -4.062 117.237 121.223 0.128 0.000 2.765 271 L HA 0.778 5.119 4.340 0.003 0.000 0.263 271 L C -0.844 176.071 176.870 0.074 0.000 1.068 271 L CA -0.719 54.151 54.840 0.050 0.000 0.903 271 L CB 1.908 43.998 42.059 0.052 0.000 1.512 271 L HN -0.368 nan 8.230 nan 0.000 0.404 272 T N 0.993 115.584 114.554 0.061 0.000 2.933 272 T HA 0.684 5.036 4.350 0.003 0.000 0.305 272 T C -0.520 174.224 174.700 0.073 0.000 1.092 272 T CA -0.553 61.584 62.100 0.063 0.000 1.008 272 T CB 1.569 70.465 68.868 0.048 0.000 1.102 272 T HN 0.658 nan 8.240 nan 0.000 0.469 273 L N 1.980 123.250 121.223 0.078 0.000 2.456 273 L HA 0.522 4.863 4.340 0.003 0.000 0.257 273 L C 1.143 178.077 176.870 0.106 0.000 1.162 273 L CA -0.851 54.045 54.840 0.093 0.000 0.808 273 L CB 0.802 42.922 42.059 0.102 0.000 1.136 273 L HN 0.771 nan 8.230 nan 0.000 0.466 274 S N -1.240 114.549 115.700 0.149 0.000 2.592 274 S HA 0.087 4.558 4.470 0.003 0.000 0.271 274 S C 0.330 175.020 174.600 0.149 0.000 1.326 274 S CA -0.690 57.605 58.200 0.159 0.000 1.024 274 S CB 1.246 64.583 63.200 0.228 0.000 0.921 274 S HN 0.601 nan 8.310 nan 0.000 0.527 275 D N 1.820 122.275 120.400 0.091 0.000 2.182 275 D HA -0.044 4.597 4.640 0.003 0.000 0.201 275 D C 2.143 178.455 176.300 0.019 0.000 0.986 275 D CA 1.736 55.767 54.000 0.050 0.000 0.847 275 D CB -0.406 40.412 40.800 0.029 0.000 0.942 275 D HN 0.721 nan 8.370 nan 0.000 0.467 276 A N 0.033 122.856 122.820 0.005 0.000 1.908 276 A HA -0.141 4.181 4.320 0.003 0.000 0.218 276 A C 1.294 178.677 177.584 -0.334 0.000 1.181 276 A CA 1.061 52.984 52.037 -0.190 0.000 0.627 276 A CB -0.636 18.201 19.000 -0.272 0.000 0.818 276 A HN 0.257 nan 8.150 nan 0.000 0.445 277 F N 0.194 120.152 119.950 0.014 0.000 2.668 277 F HA 0.267 4.796 4.527 0.004 0.000 0.297 277 F C 1.160 176.966 175.800 0.010 0.000 1.124 277 F CA 0.338 58.345 58.000 0.011 0.000 1.353 277 F CB 0.087 39.095 39.000 0.014 0.000 0.992 277 F HN 0.242 nan 8.300 nan 0.000 0.524 278 S N -1.697 114.069 115.700 0.109 0.000 2.851 278 S HA 0.842 5.314 4.470 0.003 0.000 0.317 278 S C -0.366 174.253 174.600 0.033 0.000 1.144 278 S CA -0.539 57.707 58.200 0.076 0.000 0.862 278 S CB 2.374 65.619 63.200 0.075 0.000 1.259 278 S HN -0.109 nan 8.310 nan 0.000 0.564 279 T N -0.096 114.474 114.554 0.027 0.000 2.956 279 T HA 0.789 5.140 4.350 0.003 0.000 0.312 279 T C -0.109 174.599 174.700 0.014 0.000 1.151 279 T CA -0.233 61.875 62.100 0.013 0.000 1.024 279 T CB 1.426 70.301 68.868 0.011 0.000 1.140 279 T HN 1.208 nan 8.240 nan 0.000 0.473 280 G N 0.594 109.400 108.800 0.009 0.000 2.947 280 G HA2 0.756 4.717 3.960 0.003 0.000 0.293 280 G HA3 0.756 4.717 3.960 0.003 0.000 0.293 280 G C -1.408 173.496 174.900 0.006 0.000 1.243 280 G CA -0.546 44.560 45.100 0.010 0.000 0.802 280 G HN 0.788 nan 8.290 nan 0.000 0.560 281 S N -1.833 113.870 115.700 0.006 0.000 2.564 281 S HA 0.524 4.996 4.470 0.003 0.000 0.274 281 S C 1.018 175.621 174.600 0.005 0.000 1.124 281 S CA 0.334 58.536 58.200 0.005 0.000 0.869 281 S CB 1.644 64.847 63.200 0.005 0.000 1.105 281 S HN 0.799 nan 8.310 nan 0.000 0.472 282 S N 3.161 118.863 115.700 0.004 0.000 2.474 282 S HA 0.006 4.478 4.470 0.003 0.000 0.235 282 S C 1.684 176.286 174.600 0.004 0.000 0.997 282 S CA 0.656 58.858 58.200 0.004 0.000 0.949 282 S CB -0.426 62.775 63.200 0.003 0.000 0.766 282 S HN 0.649 nan 8.310 nan 0.000 0.517 283 L N -0.065 121.160 121.223 0.004 0.000 2.068 283 L HA 0.174 4.516 4.340 0.003 0.000 0.204 283 L C 1.117 177.990 176.870 0.005 0.000 1.076 283 L CA 1.002 55.845 54.840 0.004 0.000 0.753 283 L CB -0.266 41.795 42.059 0.004 0.000 0.910 283 L HN 0.302 nan 8.230 nan 0.000 0.439 284 M N 0.959 120.563 119.600 0.006 0.000 2.561 284 M HA 0.190 4.671 4.480 0.003 0.000 0.266 284 M C -1.598 174.707 176.300 0.009 0.000 1.080 284 M CA -1.406 53.899 55.300 0.007 0.000 0.993 284 M CB 1.321 33.926 32.600 0.007 0.000 1.303 284 M HN -0.170 nan 8.290 nan 0.000 0.462 285 P HA -0.208 nan 4.420 nan 0.000 0.219 285 P C 0.998 178.306 177.300 0.013 0.000 1.146 285 P CA 1.431 64.537 63.100 0.010 0.000 0.808 285 P CB 0.445 32.150 31.700 0.009 0.000 0.779 286 Q N 0.936 120.744 119.800 0.012 0.000 1.922 286 Q HA -0.022 4.320 4.340 0.003 0.000 0.201 286 Q C 1.023 177.033 176.000 0.017 0.000 0.979 286 Q CA 0.809 56.621 55.803 0.015 0.000 0.841 286 Q CB -0.697 28.049 28.738 0.013 0.000 0.903 286 Q HN -0.021 nan 8.270 nan 0.000 0.431 287 K N 1.619 122.028 120.400 0.015 0.000 2.392 287 K HA -0.182 4.140 4.320 0.003 0.000 0.259 287 K C -1.042 175.568 176.600 0.017 0.000 1.141 287 K CA 0.759 57.055 56.287 0.015 0.000 1.208 287 K CB -0.119 32.388 32.500 0.012 0.000 0.786 287 K HN -0.001 nan 8.250 nan 0.000 0.498 288 K N 4.401 124.814 120.400 0.021 0.000 2.483 288 K HA 0.196 4.518 4.320 0.003 0.000 0.256 288 K C -0.967 175.648 176.600 0.025 0.000 0.961 288 K CA -0.720 55.582 56.287 0.026 0.000 0.873 288 K CB 0.766 33.287 32.500 0.034 0.000 1.107 288 K HN 0.517 nan 8.250 nan 0.000 0.432 289 N N 5.247 123.960 118.700 0.022 0.000 2.430 289 N HA 0.111 4.853 4.740 0.003 0.000 0.265 289 N C -2.351 173.176 175.510 0.028 0.000 1.100 289 N CA -1.257 51.804 53.050 0.019 0.000 0.961 289 N CB 1.166 39.661 38.487 0.014 0.000 1.075 289 N HN 0.358 nan 8.380 nan 0.000 0.478 290 P HA 0.177 nan 4.420 nan 0.000 0.225 290 P C -0.432 176.887 177.300 0.033 0.000 1.813 290 P CA -0.221 62.900 63.100 0.034 0.000 1.013 290 P CB 0.144 31.855 31.700 0.018 0.000 1.961 291 D N 0.644 121.068 120.400 0.041 0.000 2.149 291 D HA -0.171 4.471 4.640 0.003 0.000 0.198 291 D C 2.189 178.520 176.300 0.052 0.000 0.990 291 D CA 1.861 55.883 54.000 0.036 0.000 0.839 291 D CB -0.232 40.587 40.800 0.032 0.000 0.948 291 D HN 0.294 nan 8.370 nan 0.000 0.460 292 S N 0.211 115.966 115.700 0.091 0.000 2.359 292 S HA -0.156 4.316 4.470 0.003 0.000 0.224 292 S C 2.056 176.692 174.600 0.060 0.000 1.035 292 S CA 0.762 59.037 58.200 0.125 0.000 1.018 292 S CB -0.693 62.656 63.200 0.249 0.000 0.876 292 S HN 0.252 nan 8.310 nan 0.000 0.448 293 L N 0.989 122.230 121.223 0.029 0.000 2.179 293 L HA 0.042 4.384 4.340 0.003 0.000 0.208 293 L C 2.899 179.760 176.870 -0.014 0.000 1.096 293 L CA 1.222 56.056 54.840 -0.009 0.000 0.779 293 L CB -0.486 41.558 42.059 -0.026 0.000 0.922 293 L HN 0.365 nan 8.230 nan 0.000 0.443 294 E N 0.316 120.513 120.200 -0.004 0.000 2.047 294 E HA -0.198 4.154 4.350 0.003 0.000 0.191 294 E C 2.319 178.918 176.600 -0.002 0.000 0.987 294 E CA 1.016 57.411 56.400 -0.009 0.000 0.799 294 E CB -0.082 29.616 29.700 -0.004 0.000 0.752 294 E HN 0.390 nan 8.360 nan 0.000 0.449 295 L N 0.628 121.856 121.223 0.009 0.000 2.131 295 L HA -0.193 4.149 4.340 0.003 0.000 0.210 295 L C 2.319 179.194 176.870 0.008 0.000 1.092 295 L CA 0.844 55.691 54.840 0.013 0.000 0.759 295 L CB -0.246 41.827 42.059 0.023 0.000 0.903 295 L HN 0.187 nan 8.230 nan 0.000 0.435 296 I N -0.855 119.717 120.570 0.003 0.000 2.353 296 I HA -0.249 3.923 4.170 0.003 0.000 0.248 296 I C 2.805 178.912 176.117 -0.016 0.000 1.119 296 I CA 0.931 62.227 61.300 -0.007 0.000 1.417 296 I CB -0.197 37.791 38.000 -0.019 0.000 1.078 296 I HN 0.194 nan 8.210 nan 0.000 0.421 297 R N 0.892 121.380 120.500 -0.021 0.000 2.066 297 R HA -0.162 4.180 4.340 0.003 0.000 0.232 297 R C 2.578 178.867 176.300 -0.017 0.000 1.131 297 R CA 1.902 57.986 56.100 -0.027 0.000 0.955 297 R CB -0.162 30.118 30.300 -0.033 0.000 0.851 297 R HN 0.411 nan 8.270 nan 0.000 0.432 298 S N 0.884 116.579 115.700 -0.009 0.000 2.400 298 S HA -0.114 4.358 4.470 0.003 0.000 0.232 298 S C 1.590 176.195 174.600 0.008 0.000 1.025 298 S CA 0.963 59.164 58.200 0.001 0.000 0.993 298 S CB -0.191 63.012 63.200 0.005 0.000 0.808 298 S HN 0.235 nan 8.310 nan 0.000 0.478 299 K N 1.990 122.394 120.400 0.006 0.000 2.360 299 K HA 0.146 4.467 4.320 0.003 0.000 0.201 299 K C 2.245 178.854 176.600 0.015 0.000 1.046 299 K CA 0.999 57.293 56.287 0.012 0.000 0.940 299 K CB -1.036 31.469 32.500 0.009 0.000 0.748 299 K HN 0.552 nan 8.250 nan 0.000 0.465 300 A N 1.363 124.185 122.820 0.004 0.000 1.845 300 A HA -0.083 4.238 4.320 0.003 0.000 0.215 300 A C 2.526 180.143 177.584 0.056 0.000 1.195 300 A CA 2.073 54.111 52.037 0.001 0.000 0.616 300 A CB -1.247 17.730 19.000 -0.037 0.000 0.832 300 A HN 0.351 nan 8.150 nan 0.000 0.443 301 G N -0.661 108.175 108.800 0.060 0.000 2.514 301 G HA2 -0.324 3.638 3.960 0.003 0.000 0.217 301 G HA3 -0.324 3.638 3.960 0.003 0.000 0.217 301 G C 1.734 176.720 174.900 0.144 0.000 1.198 301 G CA 1.238 46.423 45.100 0.142 0.000 0.780 301 G HN 0.548 nan 8.290 nan 0.000 0.565 302 R N -0.147 120.396 120.500 0.072 0.000 2.143 302 R HA -0.167 4.175 4.340 0.003 0.000 0.239 302 R C 2.726 179.049 176.300 0.038 0.000 1.126 302 R CA 2.374 58.500 56.100 0.043 0.000 0.927 302 R CB -0.781 29.537 30.300 0.030 0.000 0.860 302 R HN 0.280 nan 8.270 nan 0.000 0.433 303 V N 0.826 120.766 119.914 0.044 0.000 2.287 303 V HA -0.266 3.856 4.120 0.003 0.000 0.248 303 V C 2.131 178.255 176.094 0.050 0.000 1.053 303 V CA 2.090 64.405 62.300 0.024 0.000 1.027 303 V CB -0.799 31.026 31.823 0.003 0.000 0.646 303 V HN 0.402 nan 8.190 nan 0.000 0.447 304 F N 2.392 122.306 119.950 -0.062 0.000 2.202 304 F HA -0.061 4.467 4.527 0.002 0.000 0.301 304 F C 2.086 177.855 175.800 -0.051 0.000 1.082 304 F CA 1.439 59.402 58.000 -0.062 0.000 1.313 304 F CB -0.865 38.103 39.000 -0.055 0.000 1.024 304 F HN 0.124 nan 8.300 nan 0.000 0.495 305 G N 0.547 109.241 108.800 -0.175 0.000 2.448 305 G HA2 -0.193 3.769 3.960 0.003 0.000 0.219 305 G HA3 -0.193 3.769 3.960 0.003 0.000 0.219 305 G C 1.823 176.573 174.900 -0.249 0.000 1.127 305 G CA 0.397 45.322 45.100 -0.291 0.000 0.766 305 G HN 0.213 nan 8.290 nan 0.000 0.552 306 R N -0.363 120.041 120.500 -0.159 0.000 2.062 306 R HA 0.111 4.453 4.340 0.003 0.000 0.226 306 R C 2.456 178.662 176.300 -0.157 0.000 1.125 306 R CA 0.617 56.643 56.100 -0.124 0.000 0.966 306 R CB -1.296 28.966 30.300 -0.064 0.000 0.861 306 R HN 0.425 nan 8.270 nan 0.000 0.433 307 L N 1.250 122.374 121.223 -0.165 0.000 2.013 307 L HA -0.141 4.201 4.340 0.003 0.000 0.212 307 L C 2.217 178.963 176.870 -0.208 0.000 1.073 307 L CA 2.253 57.003 54.840 -0.150 0.000 0.753 307 L CB -0.791 41.217 42.059 -0.085 0.000 0.890 307 L HN 0.175 nan 8.230 nan 0.000 0.432 308 A N -1.015 121.576 122.820 -0.381 0.000 1.902 308 A HA -0.235 4.087 4.320 0.003 0.000 0.217 308 A C 2.544 179.979 177.584 -0.248 0.000 1.181 308 A CA 2.235 54.030 52.037 -0.402 0.000 0.623 308 A CB -1.217 17.354 19.000 -0.715 0.000 0.818 308 A HN 0.684 nan 8.150 nan 0.000 0.443 309 S N -0.089 115.474 115.700 -0.227 0.000 2.368 309 S HA -0.073 4.399 4.470 0.003 0.000 0.224 309 S C 1.860 176.381 174.600 -0.131 0.000 1.029 309 S CA 1.378 59.482 58.200 -0.159 0.000 0.988 309 S CB -0.629 62.487 63.200 -0.140 0.000 0.838 309 S HN 0.470 nan 8.310 nan 0.000 0.462 310 I N 1.038 121.530 120.570 -0.130 0.000 2.676 310 I HA -0.020 4.152 4.170 0.003 0.000 0.259 310 I C 2.156 178.209 176.117 -0.105 0.000 1.194 310 I CA 0.605 61.835 61.300 -0.116 0.000 1.473 310 I CB -0.310 37.620 38.000 -0.116 0.000 1.096 310 I HN 0.303 nan 8.210 nan 0.000 0.443 311 L N -0.060 121.100 121.223 -0.105 0.000 2.109 311 L HA -0.168 4.174 4.340 0.003 0.000 0.207 311 L C 2.581 179.405 176.870 -0.076 0.000 1.086 311 L CA 1.230 56.021 54.840 -0.083 0.000 0.760 311 L CB -0.263 41.750 42.059 -0.077 0.000 0.910 311 L HN 0.320 nan 8.230 nan 0.000 0.437 312 M N -0.939 118.609 119.600 -0.086 0.000 2.319 312 M HA -0.117 4.364 4.480 0.003 0.000 0.265 312 M C 1.963 178.219 176.300 -0.074 0.000 1.068 312 M CA 1.170 56.425 55.300 -0.075 0.000 1.118 312 M CB 0.198 32.750 32.600 -0.079 0.000 1.395 312 M HN 0.000 nan 8.290 nan 0.000 0.435 313 V N 0.989 120.852 119.914 -0.085 0.000 2.270 313 V HA -0.269 3.853 4.120 0.003 0.000 0.245 313 V C 2.286 178.329 176.094 -0.085 0.000 1.043 313 V CA 1.729 63.976 62.300 -0.088 0.000 1.014 313 V CB -0.707 31.055 31.823 -0.101 0.000 0.645 313 V HN 0.522 nan 8.190 nan 0.000 0.447 314 L N -0.385 120.789 121.223 -0.082 0.000 2.109 314 L HA -0.029 4.312 4.340 0.003 0.000 0.207 314 L C 1.583 178.419 176.870 -0.057 0.000 1.086 314 L CA 0.669 55.465 54.840 -0.072 0.000 0.760 314 L CB -0.433 41.585 42.059 -0.068 0.000 0.910 314 L HN 0.202 nan 8.230 nan 0.000 0.437 315 K N 1.529 121.898 120.400 -0.052 0.000 2.504 315 K HA -0.085 4.237 4.320 0.003 0.000 0.278 315 K C 0.993 177.570 176.600 -0.039 0.000 1.025 315 K CA 1.095 57.358 56.287 -0.041 0.000 1.093 315 K CB 0.278 32.755 32.500 -0.038 0.000 0.873 315 K HN 0.352 nan 8.250 nan 0.000 0.483 316 G N 3.481 112.262 108.800 -0.032 0.000 2.189 316 G HA2 -0.286 3.675 3.960 0.003 0.000 0.267 316 G HA3 -0.286 3.675 3.960 0.003 0.000 0.267 316 G C 0.444 175.323 174.900 -0.034 0.000 0.975 316 G CA 0.487 45.569 45.100 -0.030 0.000 0.644 316 G HN 0.553 nan 8.290 nan 0.000 0.537 317 L N 2.129 123.326 121.223 -0.042 0.000 2.483 317 L HA 0.298 4.640 4.340 0.003 0.000 0.275 317 L C -0.629 176.218 176.870 -0.038 0.000 1.220 317 L CA -1.234 53.576 54.840 -0.050 0.000 0.833 317 L CB 0.138 42.156 42.059 -0.068 0.000 1.102 317 L HN 0.129 nan 8.230 nan 0.000 0.490 318 P HA 0.129 nan 4.420 nan 0.000 0.277 318 P C -0.522 176.766 177.300 -0.020 0.000 1.240 318 P CA -0.505 62.580 63.100 -0.025 0.000 0.798 318 P CB 1.124 32.809 31.700 -0.024 0.000 0.979 319 S N 0.586 116.282 115.700 -0.007 0.000 2.566 319 S HA 0.205 4.677 4.470 0.003 0.000 0.280 319 S C 0.175 174.783 174.600 0.014 0.000 1.343 319 S CA 0.846 59.048 58.200 0.004 0.000 1.036 319 S CB -0.592 62.613 63.200 0.009 0.000 0.866 319 S HN 0.794 nan 8.310 nan 0.000 0.526 320 T N 1.078 115.650 114.554 0.029 0.000 0.541 320 T HA -0.304 4.048 4.350 0.003 0.000 0.774 320 T C -0.521 174.229 174.700 0.083 0.000 0.992 320 T CA 0.605 62.743 62.100 0.064 0.000 4.077 320 T CB -1.068 67.841 68.868 0.069 0.000 2.303 320 T HN 0.652 nan 8.240 nan 0.000 0.398 321 Y N 3.433 123.733 120.300 -0.001 0.000 2.497 321 Y HA 0.402 4.953 4.550 0.002 0.000 0.334 321 Y C 0.726 176.621 175.900 -0.008 0.000 1.199 321 Y CA 0.343 58.441 58.100 -0.003 0.000 1.425 321 Y CB 0.347 38.806 38.460 -0.002 0.000 1.291 321 Y HN 0.570 nan 8.280 nan 0.000 0.562 322 N N 3.737 121.962 118.700 -0.792 0.000 2.324 322 N HA 0.148 4.889 4.740 0.003 0.000 0.285 322 N C -0.330 174.631 175.510 -0.914 0.000 1.076 322 N CA -0.946 51.766 53.050 -0.564 0.000 0.864 322 N CB 1.676 39.988 38.487 -0.291 0.000 1.632 322 N HN 0.389 nan 8.380 nan 0.000 0.478 323 K N 1.109 121.221 120.400 -0.481 0.000 2.286 323 K HA -0.152 4.169 4.320 0.003 0.000 0.203 323 K C 0.213 176.662 176.600 -0.251 0.000 1.045 323 K CA 1.661 57.786 56.287 -0.270 0.000 0.935 323 K CB -0.190 32.277 32.500 -0.056 0.000 0.737 323 K HN 0.566 nan 8.250 nan 0.000 0.460 324 D N 0.157 120.402 120.400 -0.258 0.000 2.158 324 D HA -0.179 4.462 4.640 0.003 0.000 0.197 324 D C 1.106 177.291 176.300 -0.192 0.000 0.995 324 D CA 1.341 55.230 54.000 -0.186 0.000 0.846 324 D CB -0.144 40.557 40.800 -0.165 0.000 0.941 324 D HN 0.261 nan 8.370 nan 0.000 0.456 325 L N 0.586 121.647 121.223 -0.269 0.000 2.749 325 L HA -0.047 4.295 4.340 0.003 0.000 0.245 325 L C 1.950 178.757 176.870 -0.105 0.000 1.156 325 L CA 0.341 55.072 54.840 -0.183 0.000 0.890 325 L CB -0.475 41.477 42.059 -0.179 0.000 1.036 325 L HN 0.086 nan 8.230 nan 0.000 0.441 326 Q N 0.309 120.048 119.800 -0.102 0.000 2.425 326 Q HA -0.061 4.281 4.340 0.003 0.000 0.204 326 Q C 1.266 177.199 176.000 -0.111 0.000 0.933 326 Q CA 0.286 56.047 55.803 -0.069 0.000 0.939 326 Q CB 0.462 29.174 28.738 -0.043 0.000 1.044 326 Q HN 0.496 nan 8.270 nan 0.000 0.513 327 E N 0.990 121.118 120.200 -0.120 0.000 2.502 327 E HA -0.096 4.256 4.350 0.003 0.000 0.194 327 E C 0.826 177.330 176.600 -0.161 0.000 1.062 327 E CA 0.713 57.035 56.400 -0.130 0.000 0.867 327 E CB 0.295 29.928 29.700 -0.112 0.000 0.888 327 E HN 0.567 nan 8.360 nan 0.000 0.510 328 D N 1.546 121.840 120.400 -0.177 0.000 2.078 328 D HA -0.206 4.436 4.640 0.003 0.000 0.193 328 D C 1.596 177.720 176.300 -0.294 0.000 0.990 328 D CA 1.106 54.982 54.000 -0.207 0.000 0.827 328 D CB -0.384 40.291 40.800 -0.207 0.000 0.975 328 D HN 0.012 nan 8.370 nan 0.000 0.451 329 K N 0.355 120.500 120.400 -0.425 0.000 2.077 329 K HA -0.242 4.079 4.320 0.003 0.000 0.213 329 K C 2.280 178.354 176.600 -0.877 0.000 1.051 329 K CA 1.960 57.718 56.287 -0.883 0.000 0.929 329 K CB -0.290 31.661 32.500 -0.916 0.000 0.715 329 K HN 0.241 nan 8.250 nan 0.000 0.451 330 E N 0.237 120.174 120.200 -0.437 0.000 2.153 330 E HA -0.152 4.200 4.350 0.003 0.000 0.194 330 E C 1.939 178.493 176.600 -0.077 0.000 0.988 330 E CA 1.136 57.419 56.400 -0.195 0.000 0.811 330 E CB -0.063 29.575 29.700 -0.103 0.000 0.746 330 E HN 0.397 nan 8.360 nan 0.000 0.466 331 A N 0.391 123.152 122.820 -0.098 0.000 1.872 331 A HA -0.108 4.213 4.320 0.003 0.000 0.214 331 A C 2.433 180.064 177.584 0.079 0.000 1.187 331 A CA 1.083 53.108 52.037 -0.020 0.000 0.614 331 A CB -0.571 18.397 19.000 -0.052 0.000 0.826 331 A HN 0.126 nan 8.150 nan 0.000 0.442 332 V N -0.584 119.372 119.914 0.069 0.000 2.261 332 V HA -0.271 3.851 4.120 0.003 0.000 0.246 332 V C 2.352 178.694 176.094 0.413 0.000 1.047 332 V CA 2.018 64.481 62.300 0.272 0.000 1.015 332 V CB -1.264 30.653 31.823 0.157 0.000 0.642 332 V HN 0.620 nan 8.190 nan 0.000 0.446 333 F N 0.463 120.449 119.950 0.060 0.000 2.120 333 F HA -0.284 4.244 4.527 0.002 0.000 0.300 333 F C 2.564 178.429 175.800 0.108 0.000 1.095 333 F CA 1.561 59.595 58.000 0.057 0.000 1.249 333 F CB -0.289 38.674 39.000 -0.063 0.000 0.995 333 F HN 0.293 nan 8.300 nan 0.000 0.480 334 D N 0.471 121.037 120.400 0.276 0.000 2.077 334 D HA -0.138 4.504 4.640 0.003 0.000 0.196 334 D C 2.168 178.569 176.300 0.168 0.000 0.986 334 D CA 1.189 55.294 54.000 0.174 0.000 0.829 334 D CB -0.374 40.489 40.800 0.105 0.000 0.983 334 D HN -0.001 nan 8.370 nan 0.000 0.453 335 V N 0.345 120.370 119.914 0.184 0.000 2.282 335 V HA -0.261 3.861 4.120 0.003 0.000 0.249 335 V C 2.796 179.035 176.094 0.242 0.000 1.057 335 V CA 1.618 64.015 62.300 0.161 0.000 1.032 335 V CB -0.644 31.253 31.823 0.124 0.000 0.645 335 V HN 0.130 nan 8.190 nan 0.000 0.447 336 V N 0.186 120.334 119.914 0.390 0.000 2.287 336 V HA -0.301 3.821 4.120 0.003 0.000 0.248 336 V C 2.297 178.518 176.094 0.212 0.000 1.053 336 V CA 2.370 64.890 62.300 0.367 0.000 1.027 336 V CB -0.766 31.272 31.823 0.359 0.000 0.646 336 V HN 0.559 nan 8.190 nan 0.000 0.447 337 D N -0.353 120.155 120.400 0.180 0.000 2.178 337 D HA -0.117 4.525 4.640 0.003 0.000 0.201 337 D C 2.276 178.621 176.300 0.076 0.000 0.980 337 D CA 1.737 55.802 54.000 0.108 0.000 0.842 337 D CB -0.264 40.595 40.800 0.097 0.000 0.948 337 D HN 0.442 nan 8.370 nan 0.000 0.472 338 T N 1.005 115.610 114.554 0.086 0.000 2.732 338 T HA -0.003 4.348 4.350 0.003 0.000 0.261 338 T C 2.219 176.942 174.700 0.040 0.000 1.040 338 T CA 0.280 62.411 62.100 0.053 0.000 1.145 338 T CB -0.265 68.632 68.868 0.049 0.000 0.866 338 T HN 0.108 nan 8.240 nan 0.000 0.427 339 L N 1.030 122.292 121.223 0.065 0.000 2.129 339 L HA -0.179 4.162 4.340 0.003 0.000 0.212 339 L C 2.791 179.676 176.870 0.024 0.000 1.087 339 L CA 1.346 56.221 54.840 0.057 0.000 0.757 339 L CB -1.152 40.973 42.059 0.110 0.000 0.896 339 L HN 0.375 nan 8.230 nan 0.000 0.434 340 T N -0.355 114.208 114.554 0.015 0.000 2.737 340 T HA -0.110 4.242 4.350 0.003 0.000 0.265 340 T C 2.006 176.584 174.700 -0.203 0.000 1.038 340 T CA 1.258 63.294 62.100 -0.108 0.000 1.144 340 T CB -0.190 68.654 68.868 -0.039 0.000 0.866 340 T HN 0.451 nan 8.240 nan 0.000 0.434 341 A N 1.086 123.855 122.820 -0.086 0.000 1.873 341 A HA -0.010 4.311 4.320 0.003 0.000 0.215 341 A C 2.601 180.158 177.584 -0.045 0.000 1.186 341 A CA 1.286 53.286 52.037 -0.062 0.000 0.616 341 A CB -1.105 17.886 19.000 -0.015 0.000 0.823 341 A HN 0.309 nan 8.150 nan 0.000 0.442 342 V N 0.313 120.212 119.914 -0.025 0.000 2.233 342 V HA -0.311 3.811 4.120 0.003 0.000 0.247 342 V C 2.598 178.675 176.094 -0.028 0.000 1.050 342 V CA 2.167 64.459 62.300 -0.013 0.000 1.010 342 V CB -0.966 30.853 31.823 -0.006 0.000 0.637 342 V HN 0.583 nan 8.190 nan 0.000 0.444 343 L N -0.504 120.696 121.223 -0.039 0.000 2.021 343 L HA -0.343 3.999 4.340 0.003 0.000 0.215 343 L C 2.747 179.593 176.870 -0.040 0.000 1.074 343 L CA 2.045 56.869 54.840 -0.027 0.000 0.760 343 L CB -0.661 41.404 42.059 0.011 0.000 0.889 343 L HN 0.437 nan 8.230 nan 0.000 0.433 344 Q N -1.050 118.692 119.800 -0.096 0.000 2.079 344 Q HA -0.168 4.174 4.340 0.003 0.000 0.200 344 Q C 2.356 178.369 176.000 0.022 0.000 0.974 344 Q CA 1.335 57.112 55.803 -0.043 0.000 0.840 344 Q CB -0.193 28.485 28.738 -0.099 0.000 0.898 344 Q HN 0.348 nan 8.270 nan 0.000 0.430 345 V N 1.007 120.949 119.914 0.048 0.000 2.490 345 V HA -0.278 3.844 4.120 0.003 0.000 0.250 345 V C 2.180 178.205 176.094 -0.114 0.000 1.061 345 V CA 1.687 64.056 62.300 0.116 0.000 1.064 345 V CB -0.819 31.102 31.823 0.164 0.000 0.670 345 V HN 0.398 nan 8.190 nan 0.000 0.461 346 A N -0.403 122.363 122.820 -0.089 0.000 1.835 346 A HA -0.252 4.070 4.320 0.003 0.000 0.215 346 A C 2.403 179.885 177.584 -0.170 0.000 1.199 346 A CA 2.628 54.588 52.037 -0.128 0.000 0.615 346 A CB -1.282 17.669 19.000 -0.082 0.000 0.838 346 A HN 0.446 nan 8.150 nan 0.000 0.444 347 T N -0.152 114.338 114.554 -0.106 0.000 2.685 347 T HA -0.157 4.195 4.350 0.003 0.000 0.268 347 T C 1.867 176.471 174.700 -0.160 0.000 1.034 347 T CA 1.870 63.919 62.100 -0.085 0.000 1.149 347 T CB -0.758 68.103 68.868 -0.012 0.000 0.860 347 T HN 0.648 nan 8.240 nan 0.000 0.449 348 G N 0.829 109.476 108.800 -0.254 0.000 2.453 348 G HA2 -0.173 3.789 3.960 0.003 0.000 0.215 348 G HA3 -0.173 3.789 3.960 0.003 0.000 0.215 348 G C 1.709 176.077 174.900 -0.886 0.000 1.201 348 G CA 0.955 45.744 45.100 -0.517 0.000 0.784 348 G HN 0.433 nan 8.290 nan 0.000 0.545 349 V N 1.380 120.677 119.914 -1.028 0.000 2.231 349 V HA -0.264 3.857 4.120 0.003 0.000 0.250 349 V C 2.806 178.732 176.094 -0.281 0.000 1.058 349 V CA 2.041 63.944 62.300 -0.662 0.000 1.022 349 V CB -0.605 30.996 31.823 -0.370 0.000 0.640 349 V HN 0.411 nan 8.190 nan 0.000 0.445 350 I N 1.086 121.545 120.570 -0.185 0.000 2.069 350 I HA -0.314 3.858 4.170 0.003 0.000 0.237 350 I C 2.688 178.797 176.117 -0.014 0.000 1.053 350 I CA 2.280 63.547 61.300 -0.056 0.000 1.311 350 I CB -0.679 37.284 38.000 -0.061 0.000 1.030 350 I HN 0.511 nan 8.210 nan 0.000 0.398 351 S N -0.497 115.177 115.700 -0.044 0.000 2.465 351 S HA -0.167 4.304 4.470 0.003 0.000 0.241 351 S C 1.636 176.249 174.600 0.021 0.000 1.000 351 S CA 1.537 59.738 58.200 0.001 0.000 0.964 351 S CB -0.963 62.235 63.200 -0.004 0.000 0.763 351 S HN 0.667 nan 8.310 nan 0.000 0.512 352 T N -0.662 113.891 114.554 -0.003 0.000 3.010 352 T HA 0.444 4.796 4.350 0.003 0.000 0.257 352 T C 0.348 175.085 174.700 0.061 0.000 1.020 352 T CA -0.447 61.682 62.100 0.048 0.000 0.938 352 T CB -0.666 68.261 68.868 0.099 0.000 1.049 352 T HN 0.438 nan 8.240 nan 0.000 0.522 353 L N 1.212 122.468 121.223 0.054 0.000 2.453 353 L HA 0.624 4.965 4.340 0.003 0.000 0.272 353 L C -0.573 176.344 176.870 0.079 0.000 1.182 353 L CA -0.572 54.316 54.840 0.080 0.000 0.858 353 L CB -0.071 42.053 42.059 0.109 0.000 1.120 353 L HN -0.125 nan 8.230 nan 0.000 0.474 354 Q N 3.967 123.803 119.800 0.060 0.000 2.331 354 Q HA 0.594 4.936 4.340 0.003 0.000 0.257 354 Q C -0.532 175.464 176.000 -0.007 0.000 0.957 354 Q CA -0.061 55.760 55.803 0.030 0.000 0.923 354 Q CB 1.498 30.252 28.738 0.026 0.000 1.212 354 Q HN 0.646 nan 8.270 nan 0.000 0.443 355 I N 0.968 121.503 120.570 -0.058 0.000 2.581 355 I HA 0.127 4.299 4.170 0.003 0.000 0.288 355 I C 0.250 176.265 176.117 -0.169 0.000 1.047 355 I CA -0.333 60.853 61.300 -0.189 0.000 1.374 355 I CB 1.322 39.121 38.000 -0.336 0.000 1.423 355 I HN 0.496 nan 8.210 nan 0.000 0.549 356 S N 5.730 121.310 115.700 -0.200 0.000 2.695 356 S HA 0.163 4.635 4.470 0.003 0.000 0.275 356 S C 0.963 175.434 174.600 -0.214 0.000 1.203 356 S CA -0.640 57.474 58.200 -0.142 0.000 1.061 356 S CB 0.165 63.328 63.200 -0.061 0.000 1.152 356 S HN 0.653 nan 8.310 nan 0.000 0.495 357 K N 2.990 123.274 120.400 -0.193 0.000 2.044 357 K HA -0.190 4.131 4.320 0.003 0.000 0.210 357 K C 1.865 178.361 176.600 -0.173 0.000 1.049 357 K CA 2.031 58.200 56.287 -0.197 0.000 0.927 357 K CB -0.130 32.295 32.500 -0.126 0.000 0.713 357 K HN 0.796 nan 8.250 nan 0.000 0.443 358 E N 0.312 120.442 120.200 -0.117 0.000 2.013 358 E HA -0.256 4.095 4.350 0.003 0.000 0.202 358 E C 1.831 178.370 176.600 -0.102 0.000 1.018 358 E CA 1.616 57.964 56.400 -0.087 0.000 0.834 358 E CB -0.087 29.583 29.700 -0.050 0.000 0.770 358 E HN 0.300 nan 8.360 nan 0.000 0.459 359 N N 0.002 118.658 118.700 -0.074 0.000 2.192 359 N HA -0.192 4.550 4.740 0.003 0.000 0.188 359 N C 1.861 177.281 175.510 -0.150 0.000 1.013 359 N CA 1.410 54.450 53.050 -0.017 0.000 0.863 359 N CB -0.209 38.348 38.487 0.117 0.000 0.990 359 N HN 0.323 nan 8.380 nan 0.000 0.430 360 M N 0.173 119.528 119.600 -0.409 0.000 2.296 360 M HA -0.141 4.341 4.480 0.003 0.000 0.265 360 M C 1.941 177.950 176.300 -0.486 0.000 1.064 360 M CA 1.068 55.899 55.300 -0.783 0.000 1.109 360 M CB 0.028 32.184 32.600 -0.740 0.000 1.396 360 M HN -0.015 nan 8.290 nan 0.000 0.430 361 E N 1.202 121.220 120.200 -0.302 0.000 2.008 361 E HA -0.129 4.223 4.350 0.003 0.000 0.191 361 E C 1.568 178.047 176.600 -0.203 0.000 0.986 361 E CA 1.653 57.916 56.400 -0.228 0.000 0.807 361 E CB -0.078 29.545 29.700 -0.128 0.000 0.766 361 E HN 0.289 nan 8.360 nan 0.000 0.450 362 K N 0.144 120.473 120.400 -0.118 0.000 2.360 362 K HA -0.082 4.239 4.320 0.003 0.000 0.201 362 K C 1.891 178.442 176.600 -0.080 0.000 1.046 362 K CA 0.875 57.123 56.287 -0.065 0.000 0.940 362 K CB -0.173 32.313 32.500 -0.023 0.000 0.748 362 K HN 0.194 nan 8.250 nan 0.000 0.465 363 A N 1.224 123.972 122.820 -0.120 0.000 2.119 363 A HA 0.011 4.332 4.320 0.003 0.000 0.217 363 A C 0.908 178.368 177.584 -0.207 0.000 1.153 363 A CA 0.409 52.396 52.037 -0.082 0.000 0.692 363 A CB -0.234 18.755 19.000 -0.017 0.000 0.799 363 A HN 0.124 nan 8.150 nan 0.000 0.458 364 L N 0.501 121.489 121.223 -0.392 0.000 2.319 364 L HA 0.340 4.681 4.340 0.003 0.000 0.280 364 L C 0.332 177.003 176.870 -0.332 0.000 1.099 364 L CA -0.216 54.174 54.840 -0.749 0.000 0.828 364 L CB 1.176 42.188 42.059 -1.745 0.000 1.150 364 L HN 0.083 nan 8.230 nan 0.000 0.442 365 T N 3.054 117.602 114.554 -0.010 0.000 2.924 365 T HA 0.397 4.749 4.350 0.003 0.000 0.291 365 T C -1.973 172.994 174.700 0.445 0.000 1.045 365 T CA -1.818 60.437 62.100 0.257 0.000 1.015 365 T CB 2.083 71.007 68.868 0.093 0.000 1.103 365 T HN 0.248 nan 8.240 nan 0.000 0.496 366 P HA -0.033 nan 4.420 nan 0.000 0.217 366 P C 0.916 178.313 177.300 0.162 0.000 1.150 366 P CA 0.954 64.155 63.100 0.168 0.000 0.832 366 P CB 0.207 31.934 31.700 0.045 0.000 0.787 367 E N -1.006 119.265 120.200 0.118 0.000 2.219 367 E HA -0.155 4.197 4.350 0.003 0.000 0.198 367 E C 1.749 178.411 176.600 0.103 0.000 0.998 367 E CA 1.208 57.660 56.400 0.087 0.000 0.818 367 E CB -0.993 28.741 29.700 0.056 0.000 0.741 367 E HN 0.327 nan 8.360 nan 0.000 0.477 368 M N -0.375 119.309 119.600 0.140 0.000 2.630 368 M HA 0.014 4.496 4.480 0.003 0.000 0.254 368 M C 0.757 177.152 176.300 0.158 0.000 1.092 368 M CA 0.745 56.126 55.300 0.136 0.000 1.087 368 M CB 0.205 32.889 32.600 0.141 0.000 1.453 368 M HN 0.061 nan 8.290 nan 0.000 0.509 369 L N -0.860 120.459 121.223 0.161 0.000 2.769 369 L HA 0.126 4.468 4.340 0.003 0.000 0.240 369 L C 2.119 179.032 176.870 0.072 0.000 1.163 369 L CA -0.186 54.719 54.840 0.108 0.000 0.962 369 L CB -0.215 41.889 42.059 0.073 0.000 1.258 369 L HN 0.263 nan 8.230 nan 0.000 0.513 370 S N -1.198 114.552 115.700 0.083 0.000 2.402 370 S HA -0.180 4.291 4.470 0.003 0.000 0.229 370 S C 2.096 176.716 174.600 0.034 0.000 1.021 370 S CA 1.480 59.714 58.200 0.057 0.000 0.974 370 S CB -0.635 62.584 63.200 0.031 0.000 0.800 370 S HN 0.558 nan 8.310 nan 0.000 0.484 371 T N -0.026 114.558 114.554 0.050 0.000 2.770 371 T HA -0.072 4.280 4.350 0.003 0.000 0.263 371 T C 1.414 176.160 174.700 0.077 0.000 1.039 371 T CA 1.284 63.425 62.100 0.068 0.000 1.142 371 T CB -0.831 68.104 68.868 0.112 0.000 0.868 371 T HN 0.221 nan 8.240 nan 0.000 0.435 372 D N 1.341 121.778 120.400 0.062 0.000 2.123 372 D HA -0.046 4.595 4.640 0.003 0.000 0.196 372 D C 2.009 178.320 176.300 0.020 0.000 0.992 372 D CA 0.770 54.785 54.000 0.026 0.000 0.833 372 D CB -0.595 40.193 40.800 -0.019 0.000 0.954 372 D HN 0.269 nan 8.370 nan 0.000 0.455 373 L N 0.942 122.163 121.223 -0.003 0.000 1.989 373 L HA -0.136 4.206 4.340 0.003 0.000 0.211 373 L C 2.131 179.113 176.870 0.187 0.000 1.071 373 L CA 2.054 56.929 54.840 0.058 0.000 0.749 373 L CB -1.022 41.071 42.059 0.056 0.000 0.890 373 L HN 0.009 nan 8.230 nan 0.000 0.431 374 A N -0.553 122.336 122.820 0.115 0.000 1.883 374 A HA -0.223 4.099 4.320 0.003 0.000 0.217 374 A C 2.309 179.940 177.584 0.077 0.000 1.186 374 A CA 2.166 54.253 52.037 0.083 0.000 0.624 374 A CB -1.040 17.961 19.000 0.002 0.000 0.822 374 A HN 0.522 nan 8.150 nan 0.000 0.444 375 L N -1.894 119.385 121.223 0.094 0.000 2.079 375 L HA -0.245 4.096 4.340 0.003 0.000 0.210 375 L C 2.573 179.466 176.870 0.037 0.000 1.081 375 L CA 1.898 56.784 54.840 0.077 0.000 0.752 375 L CB -0.724 41.372 42.059 0.061 0.000 0.896 375 L HN 0.641 nan 8.230 nan 0.000 0.433 376 Y N 0.893 121.165 120.300 -0.047 0.000 2.102 376 Y HA -0.323 4.228 4.550 0.002 0.000 0.280 376 Y C 2.249 178.079 175.900 -0.117 0.000 1.178 376 Y CA 1.820 59.877 58.100 -0.073 0.000 1.146 376 Y CB -0.469 37.962 38.460 -0.049 0.000 0.968 376 Y HN 0.021 nan 8.280 nan 0.000 0.504 377 L N -1.164 119.862 121.223 -0.328 0.000 2.046 377 L HA -0.222 4.120 4.340 0.003 0.000 0.208 377 L C 2.465 179.155 176.870 -0.300 0.000 1.077 377 L CA 1.195 55.750 54.840 -0.475 0.000 0.747 377 L CB -0.949 40.904 42.059 -0.344 0.000 0.896 377 L HN 0.117 nan 8.230 nan 0.000 0.432 378 V N 0.115 119.944 119.914 -0.142 0.000 2.282 378 V HA -0.341 3.781 4.120 0.003 0.000 0.249 378 V C 2.695 178.728 176.094 -0.102 0.000 1.057 378 V CA 1.976 64.239 62.300 -0.060 0.000 1.032 378 V CB -0.695 31.155 31.823 0.045 0.000 0.645 378 V HN 0.441 nan 8.190 nan 0.000 0.447 379 R N -0.114 120.302 120.500 -0.140 0.000 2.073 379 R HA -0.100 4.242 4.340 0.003 0.000 0.234 379 R C 2.263 178.457 176.300 -0.176 0.000 1.134 379 R CA 0.950 56.969 56.100 -0.136 0.000 0.952 379 R CB -0.391 29.833 30.300 -0.126 0.000 0.850 379 R HN 0.349 nan 8.270 nan 0.000 0.433 380 K N -0.143 120.081 120.400 -0.293 0.000 2.585 380 K HA -0.082 4.239 4.320 0.003 0.000 0.194 380 K C 1.149 177.631 176.600 -0.196 0.000 1.037 380 K CA 1.101 57.212 56.287 -0.293 0.000 0.964 380 K CB 0.362 32.574 32.500 -0.479 0.000 0.787 380 K HN 0.569 nan 8.250 nan 0.000 0.488 381 G N 0.965 109.671 108.800 -0.157 0.000 2.436 381 G HA2 -0.254 3.708 3.960 0.003 0.000 0.204 381 G HA3 -0.254 3.708 3.960 0.003 0.000 0.204 381 G C 0.246 175.092 174.900 -0.089 0.000 1.026 381 G CA 0.034 45.071 45.100 -0.105 0.000 0.658 381 G HN 0.336 nan 8.290 nan 0.000 0.499 382 M N 4.457 123.985 119.600 -0.121 0.000 2.261 382 M HA 0.356 4.838 4.480 0.003 0.000 0.350 382 M C -1.638 174.639 176.300 -0.037 0.000 1.343 382 M CA -0.814 54.431 55.300 -0.090 0.000 1.003 382 M CB 0.484 33.003 32.600 -0.135 0.000 1.848 382 M HN 0.199 nan 8.290 nan 0.000 0.456 383 P HA -0.048 nan 4.420 nan 0.000 0.272 383 P C 0.168 177.529 177.300 0.100 0.000 1.223 383 P CA -0.096 63.035 63.100 0.053 0.000 0.784 383 P CB 0.373 32.099 31.700 0.044 0.000 0.923 384 F N 3.164 123.112 119.950 -0.005 0.000 2.032 384 F HA -0.301 4.228 4.527 0.003 0.000 0.297 384 F C 2.560 178.388 175.800 0.046 0.000 1.125 384 F CA 2.192 60.205 58.000 0.021 0.000 1.202 384 F CB -0.746 38.265 39.000 0.018 0.000 0.958 384 F HN 0.233 nan 8.300 nan 0.000 0.491 385 R N 0.467 120.990 120.500 0.039 0.000 2.133 385 R HA -0.205 4.137 4.340 0.003 0.000 0.247 385 R C 2.314 178.562 176.300 -0.087 0.000 1.151 385 R CA 2.164 58.212 56.100 -0.086 0.000 0.971 385 R CB -0.612 29.697 30.300 0.015 0.000 0.866 385 R HN 0.570 nan 8.270 nan 0.000 0.447 386 Q N -1.330 118.447 119.800 -0.038 0.000 2.062 386 Q HA 0.013 4.354 4.340 0.003 0.000 0.196 386 Q C 2.169 178.154 176.000 -0.025 0.000 0.967 386 Q CA 1.255 57.045 55.803 -0.021 0.000 0.832 386 Q CB -0.206 28.523 28.738 -0.015 0.000 0.899 386 Q HN 0.422 nan 8.270 nan 0.000 0.442 387 A N 1.476 124.264 122.820 -0.054 0.000 1.892 387 A HA -0.292 4.029 4.320 0.003 0.000 0.218 387 A C 2.005 179.563 177.584 -0.043 0.000 1.188 387 A CA 1.959 53.964 52.037 -0.054 0.000 0.631 387 A CB -1.040 17.925 19.000 -0.057 0.000 0.822 387 A HN 0.469 nan 8.150 nan 0.000 0.447 388 H N -0.248 118.669 119.070 -0.256 0.000 2.290 388 H HA -0.118 4.440 4.556 0.002 0.000 0.298 388 H C 2.149 177.417 175.328 -0.100 0.000 1.087 388 H CA 2.278 58.181 56.048 -0.242 0.000 1.291 388 H CB -0.576 28.927 29.762 -0.432 0.000 1.369 388 H HN 0.410 nan 8.280 nan 0.000 0.492 389 T N 1.041 115.689 114.554 0.157 0.000 2.684 389 T HA -0.139 4.213 4.350 0.003 0.000 0.267 389 T C 2.177 176.920 174.700 0.071 0.000 1.036 389 T CA 1.699 63.872 62.100 0.122 0.000 1.148 389 T CB -0.675 68.232 68.868 0.066 0.000 0.863 389 T HN 0.537 nan 8.240 nan 0.000 0.436 390 A N 0.459 123.323 122.820 0.074 0.000 2.019 390 A HA -0.073 4.249 4.320 0.003 0.000 0.219 390 A C 2.548 180.224 177.584 0.153 0.000 1.164 390 A CA 1.990 54.107 52.037 0.133 0.000 0.644 390 A CB -0.793 18.309 19.000 0.170 0.000 0.805 390 A HN 0.438 nan 8.150 nan 0.000 0.449 391 S N -0.898 114.852 115.700 0.084 0.000 2.395 391 S HA 0.036 4.508 4.470 0.003 0.000 0.225 391 S C 2.016 176.615 174.600 -0.002 0.000 1.027 391 S CA 1.246 59.478 58.200 0.053 0.000 0.965 391 S CB -0.488 62.694 63.200 -0.031 0.000 0.812 391 S HN 0.695 nan 8.310 nan 0.000 0.482 392 G N 1.218 109.992 108.800 -0.042 0.000 2.432 392 G HA2 -0.169 3.793 3.960 0.003 0.000 0.219 392 G HA3 -0.169 3.793 3.960 0.003 0.000 0.219 392 G C 1.506 176.437 174.900 0.051 0.000 1.135 392 G CA 0.567 45.662 45.100 -0.008 0.000 0.767 392 G HN 0.479 nan 8.290 nan 0.000 0.550 393 K N 0.500 120.931 120.400 0.053 0.000 2.057 393 K HA 0.076 4.398 4.320 0.003 0.000 0.206 393 K C 2.938 179.577 176.600 0.064 0.000 1.050 393 K CA 0.930 57.255 56.287 0.064 0.000 0.935 393 K CB -0.209 32.324 32.500 0.054 0.000 0.715 393 K HN 0.250 nan 8.250 nan 0.000 0.439 394 A N 1.119 123.959 122.820 0.033 0.000 1.972 394 A HA -0.113 4.208 4.320 0.003 0.000 0.219 394 A C 2.320 179.904 177.584 0.000 0.000 1.169 394 A CA 1.334 53.363 52.037 -0.014 0.000 0.635 394 A CB -0.507 18.461 19.000 -0.053 0.000 0.810 394 A HN 0.069 nan 8.150 nan 0.000 0.446 395 V N -0.819 119.111 119.914 0.027 0.000 2.323 395 V HA -0.213 3.909 4.120 0.003 0.000 0.244 395 V C 2.491 178.600 176.094 0.025 0.000 1.041 395 V CA 1.901 64.213 62.300 0.020 0.000 1.025 395 V CB -1.002 30.837 31.823 0.026 0.000 0.656 395 V HN 0.766 nan 8.190 nan 0.000 0.451 396 H N -0.124 118.938 119.070 -0.014 0.000 2.353 396 H HA -0.158 4.400 4.556 0.003 0.000 0.300 396 H C 2.255 177.572 175.328 -0.019 0.000 1.090 396 H CA 2.156 58.198 56.048 -0.011 0.000 1.327 396 H CB 0.027 29.787 29.762 -0.003 0.000 1.383 396 H HN 0.305 nan 8.280 nan 0.000 0.508 397 L N 1.241 122.518 121.223 0.091 0.000 1.970 397 L HA -0.146 4.195 4.340 0.003 0.000 0.212 397 L C 2.817 179.657 176.870 -0.051 0.000 1.071 397 L CA 2.321 57.179 54.840 0.030 0.000 0.751 397 L CB -1.385 40.682 42.059 0.013 0.000 0.889 397 L HN 0.293 nan 8.230 nan 0.000 0.432 398 A N -0.998 121.785 122.820 -0.062 0.000 1.917 398 A HA -0.293 4.029 4.320 0.003 0.000 0.219 398 A C 2.287 179.812 177.584 -0.098 0.000 1.182 398 A CA 2.034 54.021 52.037 -0.084 0.000 0.633 398 A CB -0.809 18.140 19.000 -0.084 0.000 0.819 398 A HN 0.654 nan 8.150 nan 0.000 0.448 399 E N -0.337 119.786 120.200 -0.128 0.000 2.005 399 E HA -0.201 4.151 4.350 0.003 0.000 0.198 399 E C 2.147 178.652 176.600 -0.157 0.000 1.010 399 E CA 2.304 58.609 56.400 -0.159 0.000 0.825 399 E CB -0.437 29.114 29.700 -0.247 0.000 0.769 399 E HN 0.701 nan 8.360 nan 0.000 0.456 400 T N -1.136 113.292 114.554 -0.210 0.000 3.052 400 T HA -0.115 4.237 4.350 0.003 0.000 0.270 400 T C 1.628 176.281 174.700 -0.079 0.000 1.147 400 T CA 1.287 63.304 62.100 -0.137 0.000 1.089 400 T CB -0.102 68.697 68.868 -0.115 0.000 0.875 400 T HN 0.038 nan 8.240 nan 0.000 0.541 401 K N 0.100 120.453 120.400 -0.079 0.000 2.358 401 K HA 0.379 4.701 4.320 0.003 0.000 0.200 401 K C 1.500 178.063 176.600 -0.063 0.000 1.030 401 K CA 0.418 56.668 56.287 -0.061 0.000 1.097 401 K CB -0.085 32.379 32.500 -0.062 0.000 0.862 401 K HN 0.411 nan 8.250 nan 0.000 0.534 402 G N 1.793 110.552 108.800 -0.068 0.000 2.155 402 G HA2 -0.268 3.693 3.960 0.003 0.000 0.257 402 G HA3 -0.268 3.693 3.960 0.003 0.000 0.257 402 G C 0.188 175.050 174.900 -0.064 0.000 0.983 402 G CA 1.012 46.075 45.100 -0.061 0.000 0.676 402 G HN 0.433 nan 8.290 nan 0.000 0.528 403 I N -3.089 117.436 120.570 -0.075 0.000 3.522 403 I HA 0.922 5.093 4.170 0.003 0.000 0.292 403 I C 0.512 176.574 176.117 -0.092 0.000 1.147 403 I CA -0.696 60.553 61.300 -0.085 0.000 1.032 403 I CB 1.531 39.470 38.000 -0.101 0.000 1.337 403 I HN 0.155 nan 8.210 nan 0.000 0.496 404 T N -1.875 112.611 114.554 -0.114 0.000 2.945 404 T HA 0.517 4.868 4.350 0.003 0.000 0.286 404 T C 1.046 175.638 174.700 -0.180 0.000 1.025 404 T CA -0.729 61.301 62.100 -0.116 0.000 1.039 404 T CB 1.829 70.636 68.868 -0.102 0.000 1.068 404 T HN 0.577 nan 8.240 nan 0.000 0.497 405 I N 1.592 122.076 120.570 -0.143 0.000 2.290 405 I HA -0.337 3.835 4.170 0.003 0.000 0.253 405 I C 2.241 178.018 176.117 -0.566 0.000 1.112 405 I CA 2.247 63.446 61.300 -0.169 0.000 1.377 405 I CB -0.807 37.219 38.000 0.043 0.000 1.060 405 I HN 0.815 nan 8.210 nan 0.000 0.428 406 N N -0.438 117.792 118.700 -0.783 0.000 2.422 406 N HA -0.059 4.683 4.740 0.003 0.000 0.181 406 N C 1.328 176.394 175.510 -0.741 0.000 1.080 406 N CA 0.260 52.485 53.050 -1.376 0.000 0.893 406 N CB -0.089 37.844 38.487 -0.924 0.000 0.973 406 N HN 0.281 nan 8.380 nan 0.000 0.456 407 N N 0.520 118.956 118.700 -0.439 0.000 2.353 407 N HA 0.116 4.858 4.740 0.003 0.000 0.185 407 N C -0.165 175.203 175.510 -0.236 0.000 1.098 407 N CA 0.074 52.956 53.050 -0.281 0.000 0.872 407 N CB 0.366 38.738 38.487 -0.191 0.000 0.970 407 N HN 0.280 nan 8.380 nan 0.000 0.467 408 L N 1.960 123.022 121.223 -0.268 0.000 2.513 408 L HA 0.034 4.376 4.340 0.003 0.000 0.272 408 L C 1.112 177.875 176.870 -0.178 0.000 1.187 408 L CA -0.088 54.635 54.840 -0.196 0.000 0.895 408 L CB 0.195 42.136 42.059 -0.197 0.000 1.147 408 L HN 0.094 nan 8.230 nan 0.000 0.483 409 T N -0.026 114.454 114.554 -0.124 0.000 2.828 409 T HA 0.145 4.497 4.350 0.003 0.000 0.290 409 T C 1.050 175.704 174.700 -0.076 0.000 1.019 409 T CA -0.822 61.223 62.100 -0.091 0.000 1.031 409 T CB 1.156 69.985 68.868 -0.064 0.000 1.001 409 T HN 0.500 nan 8.240 nan 0.000 0.531 410 L N 0.694 121.891 121.223 -0.044 0.000 2.051 410 L HA -0.115 4.227 4.340 0.003 0.000 0.214 410 L C 2.406 179.271 176.870 -0.008 0.000 1.076 410 L CA 2.022 56.853 54.840 -0.014 0.000 0.758 410 L CB -1.030 41.037 42.059 0.014 0.000 0.890 410 L HN 0.796 nan 8.230 nan 0.000 0.433 411 E N -0.221 119.973 120.200 -0.011 0.000 2.110 411 E HA -0.192 4.160 4.350 0.003 0.000 0.193 411 E C 2.002 178.593 176.600 -0.016 0.000 0.988 411 E CA 1.306 57.704 56.400 -0.003 0.000 0.804 411 E CB -0.337 29.360 29.700 -0.005 0.000 0.745 411 E HN 0.546 nan 8.360 nan 0.000 0.458 412 D N 0.002 120.376 120.400 -0.044 0.000 2.104 412 D HA -0.136 4.506 4.640 0.003 0.000 0.194 412 D C 1.953 178.199 176.300 -0.090 0.000 0.994 412 D CA 0.858 54.821 54.000 -0.062 0.000 0.830 412 D CB -0.073 40.676 40.800 -0.086 0.000 0.959 412 D HN 0.183 nan 8.370 nan 0.000 0.452 413 L N 0.617 121.753 121.223 -0.145 0.000 2.093 413 L HA -0.132 4.209 4.340 0.003 0.000 0.208 413 L C 2.455 179.293 176.870 -0.053 0.000 1.085 413 L CA 0.820 55.481 54.840 -0.299 0.000 0.755 413 L CB -0.186 41.586 42.059 -0.480 0.000 0.904 413 L HN -0.095 nan 8.230 nan 0.000 0.435 414 K N 0.225 120.657 120.400 0.054 0.000 2.057 414 K HA -0.119 4.203 4.320 0.003 0.000 0.207 414 K C 2.223 178.889 176.600 0.110 0.000 1.049 414 K CA 1.685 58.054 56.287 0.136 0.000 0.931 414 K CB -0.530 32.025 32.500 0.092 0.000 0.714 414 K HN 0.394 nan 8.250 nan 0.000 0.440 415 S N 0.277 116.010 115.700 0.056 0.000 2.537 415 S HA -0.029 4.442 4.470 0.003 0.000 0.240 415 S C 1.858 176.495 174.600 0.062 0.000 0.981 415 S CA 0.659 58.887 58.200 0.046 0.000 0.948 415 S CB -0.378 62.834 63.200 0.021 0.000 0.759 415 S HN 0.224 nan 8.310 nan 0.000 0.531 416 I N -0.216 120.412 120.570 0.097 0.000 3.300 416 I HA 0.222 4.393 4.170 0.003 0.000 0.279 416 I C 0.845 177.079 176.117 0.195 0.000 1.172 416 I CA 0.225 61.602 61.300 0.128 0.000 1.431 416 I CB 0.471 38.542 38.000 0.119 0.000 1.240 416 I HN 0.328 nan 8.210 nan 0.000 0.453 417 S N -0.092 115.791 115.700 0.306 0.000 2.603 417 S HA 0.357 4.829 4.470 0.003 0.000 0.274 417 S C -2.304 172.429 174.600 0.222 0.000 1.168 417 S CA -1.077 57.266 58.200 0.239 0.000 0.963 417 S CB 1.651 64.953 63.200 0.169 0.000 1.078 417 S HN -0.229 nan 8.310 nan 0.000 0.477 418 P HA -0.054 nan 4.420 nan 0.000 0.218 418 P C 1.506 178.849 177.300 0.072 0.000 1.148 418 P CA 0.901 64.052 63.100 0.085 0.000 0.822 418 P CB 0.064 31.787 31.700 0.039 0.000 0.784 419 L N -2.696 118.516 121.223 -0.018 0.000 2.081 419 L HA -0.161 4.181 4.340 0.003 0.000 0.212 419 L C 0.821 177.675 176.870 -0.027 0.000 1.080 419 L CA 0.649 55.421 54.840 -0.113 0.000 0.754 419 L CB -0.984 40.901 42.059 -0.290 0.000 0.893 419 L HN -0.057 nan 8.230 nan 0.000 0.433 420 F N 0.404 120.446 119.950 0.153 0.000 2.571 420 F HA -0.030 4.499 4.527 0.003 0.000 0.390 420 F C 1.014 176.922 175.800 0.180 0.000 1.043 420 F CA 0.397 58.559 58.000 0.268 0.000 1.164 420 F CB -0.047 39.062 39.000 0.181 0.000 1.049 420 F HN -0.091 nan 8.300 nan 0.000 0.552 421 S N 0.528 116.468 115.700 0.400 0.000 2.786 421 S HA 0.237 4.708 4.470 0.003 0.000 0.307 421 S C 0.957 175.651 174.600 0.157 0.000 1.121 421 S CA -0.272 58.064 58.200 0.227 0.000 0.975 421 S CB 1.508 64.821 63.200 0.188 0.000 1.220 421 S HN 0.610 nan 8.310 nan 0.000 0.550 422 S N 0.528 116.286 115.700 0.097 0.000 2.547 422 S HA -0.116 4.356 4.470 0.003 0.000 0.235 422 S C 0.845 175.463 174.600 0.030 0.000 0.980 422 S CA 1.240 59.472 58.200 0.054 0.000 0.941 422 S CB -0.706 62.518 63.200 0.040 0.000 0.763 422 S HN 0.757 nan 8.310 nan 0.000 0.532 423 D N 1.063 121.490 120.400 0.045 0.000 2.323 423 D HA 0.040 4.681 4.640 0.003 0.000 0.209 423 D C 1.575 177.796 176.300 -0.131 0.000 0.973 423 D CA 0.210 54.216 54.000 0.011 0.000 0.874 423 D CB -0.703 40.150 40.800 0.088 0.000 0.930 423 D HN 0.326 nan 8.370 nan 0.000 0.521 424 V N 1.181 120.938 119.914 -0.262 0.000 2.828 424 V HA -0.241 3.881 4.120 0.003 0.000 0.260 424 V C 2.115 178.012 176.094 -0.329 0.000 1.101 424 V CA 2.148 64.073 62.300 -0.624 0.000 1.123 424 V CB -0.811 30.767 31.823 -0.409 0.000 0.704 424 V HN 0.441 nan 8.190 nan 0.000 0.493 425 S N -0.807 114.833 115.700 -0.100 0.000 2.423 425 S HA -0.248 4.224 4.470 0.003 0.000 0.231 425 S C 1.725 176.307 174.600 -0.030 0.000 1.014 425 S CA 1.316 59.548 58.200 0.054 0.000 0.965 425 S CB -0.458 62.767 63.200 0.042 0.000 0.785 425 S HN 0.770 nan 8.310 nan 0.000 0.495 426 Q N 0.638 120.366 119.800 -0.120 0.000 2.437 426 Q HA 0.046 4.387 4.340 0.003 0.000 0.210 426 Q C 1.952 177.831 176.000 -0.202 0.000 0.972 426 Q CA 1.002 56.735 55.803 -0.117 0.000 0.903 426 Q CB -0.402 28.286 28.738 -0.083 0.000 0.967 426 Q HN 0.517 nan 8.270 nan 0.000 0.486 427 V N -0.108 119.568 119.914 -0.397 0.000 2.548 427 V HA -0.146 3.975 4.120 0.003 0.000 0.249 427 V C 0.765 176.483 176.094 -0.626 0.000 1.055 427 V CA 1.176 63.135 62.300 -0.568 0.000 1.065 427 V CB -0.257 31.029 31.823 -0.895 0.000 0.681 427 V HN 0.258 nan 8.190 nan 0.000 0.462 428 F N 2.095 121.934 119.950 -0.185 0.000 2.606 428 F HA 0.384 4.913 4.527 0.003 0.000 0.347 428 F C 0.625 176.238 175.800 -0.311 0.000 1.207 428 F CA -0.016 57.826 58.000 -0.262 0.000 1.306 428 F CB -0.267 38.596 39.000 -0.229 0.000 1.657 428 F HN 0.108 nan 8.300 nan 0.000 0.606 429 N N 1.276 119.839 118.700 -0.229 0.000 2.599 429 N HA 0.074 4.816 4.740 0.003 0.000 0.283 429 N C 0.281 175.718 175.510 -0.122 0.000 1.160 429 N CA -0.372 52.566 53.050 -0.187 0.000 0.869 429 N CB 0.425 38.865 38.487 -0.078 0.000 1.448 429 N HN 0.245 nan 8.380 nan 0.000 0.535 430 F N 1.413 121.380 119.950 0.028 0.000 2.287 430 F HA -0.190 4.339 4.527 0.002 0.000 0.301 430 F C 2.146 177.960 175.800 0.025 0.000 1.069 430 F CA 0.813 58.826 58.000 0.023 0.000 1.372 430 F CB 0.320 39.327 39.000 0.012 0.000 1.056 430 F HN 0.306 nan 8.300 nan 0.000 0.523 431 V N -0.028 119.991 119.914 0.176 0.000 2.302 431 V HA -0.239 3.883 4.120 0.003 0.000 0.243 431 V C 1.959 178.105 176.094 0.087 0.000 1.036 431 V CA 1.711 64.081 62.300 0.117 0.000 1.020 431 V CB -0.608 31.263 31.823 0.079 0.000 0.657 431 V HN 0.291 nan 8.190 nan 0.000 0.453 432 N N 0.263 118.991 118.700 0.047 0.000 2.205 432 N HA -0.166 4.575 4.740 0.003 0.000 0.186 432 N C 2.079 177.605 175.510 0.027 0.000 1.015 432 N CA 1.676 54.736 53.050 0.016 0.000 0.862 432 N CB -0.536 37.936 38.487 -0.026 0.000 0.986 432 N HN 0.453 nan 8.380 nan 0.000 0.429 433 S N 0.826 116.565 115.700 0.065 0.000 2.359 433 S HA -0.135 4.337 4.470 0.003 0.000 0.222 433 S C 2.083 176.792 174.600 0.183 0.000 1.038 433 S CA 2.031 60.300 58.200 0.114 0.000 1.051 433 S CB -0.424 62.898 63.200 0.203 0.000 0.944 433 S HN 0.237 nan 8.310 nan 0.000 0.433 434 V N -0.079 119.961 119.914 0.210 0.000 2.913 434 V HA 0.093 4.215 4.120 0.003 0.000 0.260 434 V C 1.941 178.176 176.094 0.234 0.000 1.098 434 V CA 1.488 63.956 62.300 0.279 0.000 1.121 434 V CB -0.850 31.084 31.823 0.185 0.000 0.714 434 V HN 0.309 nan 8.190 nan 0.000 0.487 435 E N 0.746 121.012 120.200 0.110 0.000 2.478 435 E HA -0.114 4.238 4.350 0.003 0.000 0.198 435 E C 2.174 178.761 176.600 -0.022 0.000 1.046 435 E CA 0.777 57.209 56.400 0.054 0.000 0.870 435 E CB -0.086 29.632 29.700 0.030 0.000 0.818 435 E HN 0.789 nan 8.360 nan 0.000 0.527 436 Q N -0.391 119.322 119.800 -0.145 0.000 2.079 436 Q HA -0.111 4.231 4.340 0.003 0.000 0.200 436 Q C 0.207 175.987 176.000 -0.367 0.000 0.974 436 Q CA 0.836 56.430 55.803 -0.348 0.000 0.840 436 Q CB -0.164 28.200 28.738 -0.624 0.000 0.898 436 Q HN 0.371 nan 8.270 nan 0.000 0.430 437 Y N 1.252 121.566 120.300 0.024 0.000 2.532 437 Y HA 0.013 4.564 4.550 0.002 0.000 0.337 437 Y C 1.275 177.185 175.900 0.016 0.000 1.274 437 Y CA 0.248 58.359 58.100 0.019 0.000 1.817 437 Y CB -0.360 38.113 38.460 0.022 0.000 1.769 437 Y HN 0.096 nan 8.280 nan 0.000 0.447 438 T N -2.347 112.255 114.554 0.080 0.000 3.022 438 T HA 0.393 4.745 4.350 0.003 0.000 0.250 438 T C 1.102 175.834 174.700 0.053 0.000 1.060 438 T CA 0.060 62.196 62.100 0.059 0.000 1.013 438 T CB 0.014 68.897 68.868 0.025 0.000 0.982 438 T HN 0.469 nan 8.240 nan 0.000 0.508 439 A N 3.071 125.926 122.820 0.057 0.000 2.492 439 A HA 0.450 4.772 4.320 0.003 0.000 0.236 439 A C 0.920 178.530 177.584 0.043 0.000 1.078 439 A CA -0.293 51.770 52.037 0.044 0.000 0.773 439 A CB -0.283 18.747 19.000 0.048 0.000 1.023 439 A HN 0.431 nan 8.150 nan 0.000 0.504 440 M N 1.382 120.997 119.600 0.025 0.000 2.408 440 M HA 0.119 4.601 4.480 0.003 0.000 0.363 440 M C 1.447 177.747 176.300 0.000 0.000 1.636 440 M CA 1.932 57.239 55.300 0.012 0.000 1.029 440 M CB -1.090 31.511 32.600 0.001 0.000 2.068 440 M HN 1.550 nan 8.290 nan 0.000 0.466 441 G N 2.845 111.641 108.800 -0.006 0.000 2.213 441 G HA2 -0.162 3.800 3.960 0.003 0.000 0.226 441 G HA3 -0.162 3.800 3.960 0.003 0.000 0.226 441 G C 0.472 175.368 174.900 -0.005 0.000 0.992 441 G CA -0.089 44.997 45.100 -0.023 0.000 0.632 441 G HN 1.022 nan 8.290 nan 0.000 0.511 442 G N -0.838 107.984 108.800 0.036 0.000 2.683 442 G HA2 0.427 4.388 3.960 0.003 0.000 0.260 442 G HA3 0.427 4.388 3.960 0.003 0.000 0.260 442 G C 0.892 175.827 174.900 0.058 0.000 1.238 442 G CA 1.018 46.160 45.100 0.071 0.000 0.934 442 G HN 0.757 nan 8.290 nan 0.000 0.534 443 T N -0.510 114.090 114.554 0.076 0.000 3.206 443 T HA 0.468 4.820 4.350 0.003 0.000 0.253 443 T C 0.999 175.768 174.700 0.116 0.000 1.042 443 T CA 0.406 62.545 62.100 0.065 0.000 0.931 443 T CB -0.916 67.953 68.868 0.002 0.000 1.029 443 T HN 0.782 nan 8.240 nan 0.000 0.564 444 A N 1.171 124.071 122.820 0.135 0.000 2.409 444 A HA 0.389 4.711 4.320 0.003 0.000 0.262 444 A C 1.517 179.147 177.584 0.077 0.000 1.113 444 A CA -0.310 51.794 52.037 0.111 0.000 0.790 444 A CB 0.240 19.298 19.000 0.097 0.000 1.046 444 A HN 0.577 nan 8.150 nan 0.000 0.496 445 K N 1.962 122.403 120.400 0.070 0.000 2.148 445 K HA -0.301 4.020 4.320 0.003 0.000 0.213 445 K C 2.133 178.763 176.600 0.049 0.000 1.050 445 K CA 2.698 59.020 56.287 0.058 0.000 0.932 445 K CB -0.182 32.349 32.500 0.052 0.000 0.717 445 K HN 0.896 nan 8.250 nan 0.000 0.462 446 S N -0.568 115.160 115.700 0.047 0.000 2.345 446 S HA -0.161 4.311 4.470 0.003 0.000 0.220 446 S C 2.141 176.768 174.600 0.044 0.000 1.031 446 S CA 1.556 59.780 58.200 0.041 0.000 0.996 446 S CB -0.689 62.533 63.200 0.037 0.000 0.882 446 S HN 0.409 nan 8.310 nan 0.000 0.445 447 S N 0.933 116.663 115.700 0.049 0.000 2.387 447 S HA -0.109 4.363 4.470 0.003 0.000 0.230 447 S C 1.846 176.470 174.600 0.040 0.000 1.035 447 S CA 1.529 59.757 58.200 0.047 0.000 1.014 447 S CB -0.826 62.406 63.200 0.053 0.000 0.836 447 S HN 0.453 nan 8.310 nan 0.000 0.466 448 V N 1.315 121.254 119.914 0.041 0.000 2.307 448 V HA -0.137 3.985 4.120 0.003 0.000 0.245 448 V C 2.671 178.785 176.094 0.034 0.000 1.045 448 V CA 2.265 64.584 62.300 0.032 0.000 1.024 448 V CB -1.480 30.367 31.823 0.039 0.000 0.651 448 V HN 0.575 nan 8.190 nan 0.000 0.449 449 T N -0.191 114.387 114.554 0.039 0.000 2.622 449 T HA -0.228 4.123 4.350 0.003 0.000 0.266 449 T C 1.967 176.694 174.700 0.045 0.000 1.047 449 T CA 2.204 64.326 62.100 0.037 0.000 1.159 449 T CB -0.617 68.272 68.868 0.034 0.000 0.863 449 T HN 0.557 nan 8.240 nan 0.000 0.422 450 T N 2.621 117.209 114.554 0.056 0.000 2.624 450 T HA -0.243 4.108 4.350 0.003 0.000 0.268 450 T C 2.131 176.907 174.700 0.127 0.000 1.041 450 T CA 1.684 63.837 62.100 0.088 0.000 1.159 450 T CB -0.561 68.370 68.868 0.104 0.000 0.863 450 T HN 0.494 nan 8.240 nan 0.000 0.434 451 Q N 0.255 120.108 119.800 0.088 0.000 2.077 451 Q HA -0.113 4.229 4.340 0.003 0.000 0.206 451 Q C 2.443 178.485 176.000 0.071 0.000 0.989 451 Q CA 1.618 57.461 55.803 0.065 0.000 0.853 451 Q CB -0.554 28.186 28.738 0.004 0.000 0.907 451 Q HN 0.559 nan 8.270 nan 0.000 0.418 452 I N 0.460 121.057 120.570 0.044 0.000 2.423 452 I HA -0.255 3.917 4.170 0.003 0.000 0.254 452 I C 2.260 178.398 176.117 0.036 0.000 1.151 452 I CA 0.913 62.231 61.300 0.031 0.000 1.421 452 I CB -0.140 37.874 38.000 0.023 0.000 1.079 452 I HN 0.162 nan 8.210 nan 0.000 0.431 453 E N 0.183 120.409 120.200 0.044 0.000 2.140 453 E HA -0.150 4.202 4.350 0.003 0.000 0.191 453 E C 2.012 178.617 176.600 0.009 0.000 0.973 453 E CA 1.215 57.623 56.400 0.013 0.000 0.829 453 E CB -0.131 29.564 29.700 -0.010 0.000 0.781 453 E HN 0.467 nan 8.360 nan 0.000 0.466 454 H N -0.841 118.224 119.070 -0.009 0.000 2.319 454 H HA -0.123 4.433 4.556 -0.000 0.000 0.297 454 H C 1.565 176.884 175.328 -0.014 0.000 1.097 454 H CA 1.797 57.838 56.048 -0.011 0.000 1.285 454 H CB 0.089 29.843 29.762 -0.014 0.000 1.368 454 H HN 0.100 nan 8.280 nan 0.000 0.495 455 L N 0.164 121.461 121.223 0.122 0.000 2.056 455 L HA -0.085 4.257 4.340 0.003 0.000 0.207 455 L C 2.340 179.226 176.870 0.026 0.000 1.078 455 L CA 1.430 56.303 54.840 0.055 0.000 0.749 455 L CB -0.525 41.547 42.059 0.023 0.000 0.901 455 L HN 0.156 nan 8.230 nan 0.000 0.433 456 R N -0.797 119.713 120.500 0.018 0.000 2.105 456 R HA -0.162 4.180 4.340 0.003 0.000 0.239 456 R C 2.161 178.460 176.300 -0.001 0.000 1.135 456 R CA 1.117 57.220 56.100 0.004 0.000 0.967 456 R CB -0.180 30.120 30.300 0.000 0.000 0.861 456 R HN 0.354 nan 8.270 nan 0.000 0.442 457 E N 0.579 120.774 120.200 -0.007 0.000 2.015 457 E HA -0.160 4.192 4.350 0.003 0.000 0.191 457 E C 1.976 178.576 176.600 -0.001 0.000 0.991 457 E CA 0.815 57.205 56.400 -0.018 0.000 0.802 457 E CB -0.273 29.395 29.700 -0.053 0.000 0.759 457 E HN 0.093 nan 8.360 nan 0.000 0.447 458 L N 0.957 122.191 121.223 0.019 0.000 2.081 458 L HA -0.144 4.197 4.340 0.003 0.000 0.212 458 L C 2.307 179.186 176.870 0.015 0.000 1.080 458 L CA 1.558 56.415 54.840 0.028 0.000 0.754 458 L CB -0.528 41.560 42.059 0.049 0.000 0.893 458 L HN 0.157 nan 8.230 nan 0.000 0.433 459 M N -1.299 118.307 119.600 0.010 0.000 2.229 459 M HA -0.190 4.292 4.480 0.003 0.000 0.264 459 M C 2.193 178.493 176.300 0.000 0.000 1.063 459 M CA 1.294 56.597 55.300 0.004 0.000 1.114 459 M CB -0.348 32.253 32.600 0.001 0.000 1.387 459 M HN 0.223 nan 8.290 nan 0.000 0.420 460 K N 1.345 121.744 120.400 -0.002 0.000 2.002 460 K HA -0.213 4.109 4.320 0.003 0.000 0.209 460 K C 1.872 178.470 176.600 -0.004 0.000 1.048 460 K CA 1.601 57.885 56.287 -0.005 0.000 0.930 460 K CB -0.303 32.192 32.500 -0.008 0.000 0.714 460 K HN 0.205 nan 8.250 nan 0.000 0.438 461 K N 0.376 120.775 120.400 -0.001 0.000 2.211 461 K HA -0.202 4.120 4.320 0.003 0.000 0.204 461 K C 2.061 178.663 176.600 0.003 0.000 1.047 461 K CA 1.510 57.798 56.287 0.001 0.000 0.935 461 K CB 0.091 32.594 32.500 0.005 0.000 0.728 461 K HN 0.106 nan 8.250 nan 0.000 0.452 462 Q N 0.309 120.111 119.800 0.004 0.000 2.269 462 Q HA -0.023 4.319 4.340 0.003 0.000 0.201 462 Q C 1.687 177.686 176.000 -0.002 0.000 0.946 462 Q CA 0.863 56.669 55.803 0.005 0.000 0.877 462 Q CB 0.197 28.940 28.738 0.008 0.000 0.963 462 Q HN 0.114 nan 8.270 nan 0.000 0.472 463 K N 0.714 121.111 120.400 -0.006 0.000 2.148 463 K HA -0.116 4.205 4.320 0.003 0.000 0.204 463 K C -0.182 176.409 176.600 -0.014 0.000 1.050 463 K CA 0.905 57.185 56.287 -0.012 0.000 0.942 463 K CB 0.237 32.729 32.500 -0.013 0.000 0.724 463 K HN -0.005 nan 8.250 nan 0.000 0.446 464 E N 2.642 122.836 120.200 -0.011 0.000 2.148 464 E HA 0.069 4.421 4.350 0.003 0.000 0.308 464 E C -0.499 176.095 176.600 -0.011 0.000 1.278 464 E CA 0.043 56.436 56.400 -0.012 0.000 1.368 464 E CB 0.134 29.829 29.700 -0.009 0.000 1.229 464 E HN 0.231 nan 8.360 nan 0.000 0.494 465 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 465 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 465 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 465 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 465 Q HN 0.000 nan 8.270 nan 0.000 0.481