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 3c91_1_R DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.322 177.584 -0.437 0.000 1.274 7 A CA 0.000 51.823 52.037 -0.356 0.000 0.836 7 A CB 0.000 18.676 19.000 -0.540 0.000 0.831 8 Y N 1.998 122.261 120.300 -0.062 0.000 2.457 8 Y HA 0.202 4.751 4.550 -0.001 0.000 0.263 8 Y C 1.045 176.855 175.900 -0.150 0.000 1.164 8 Y CA 0.493 58.568 58.100 -0.041 0.000 1.274 8 Y CB 0.614 39.105 38.460 0.052 0.000 1.097 8 Y HN 0.488 nan 8.280 nan 0.000 0.523 9 D N -1.222 119.113 120.400 -0.109 0.000 2.593 9 D HA 0.090 4.730 4.640 -0.001 0.000 0.241 9 D C 1.166 177.578 176.300 0.185 0.000 1.257 9 D CA 0.000 53.952 54.000 -0.081 0.000 0.828 9 D CB 0.177 40.884 40.800 -0.156 0.000 1.049 9 D HN 0.071 nan 8.370 nan 0.000 0.490 10 R N 0.178 120.740 120.500 0.102 0.000 2.307 10 R HA 0.458 4.797 4.340 -0.001 0.000 0.200 10 R C 0.398 176.762 176.300 0.107 0.000 0.893 10 R CA 0.109 56.265 56.100 0.093 0.000 1.042 10 R CB 0.793 31.104 30.300 0.019 0.000 1.059 10 R HN 0.205 nan 8.270 nan 0.000 0.530 11 A N 0.649 123.532 122.820 0.104 0.000 2.393 11 A HA 0.479 4.799 4.320 -0.001 0.000 0.306 11 A C 0.255 177.882 177.584 0.070 0.000 1.050 11 A CA -0.582 51.501 52.037 0.076 0.000 0.724 11 A CB 1.322 20.351 19.000 0.048 0.000 1.248 11 A HN 0.056 nan 8.150 nan 0.000 0.424 12 I N 1.547 122.143 120.570 0.044 0.000 3.251 12 I HA 0.006 4.175 4.170 -0.001 0.000 0.277 12 I C 1.172 177.264 176.117 -0.041 0.000 1.268 12 I CA 1.125 62.426 61.300 0.002 0.000 1.449 12 I CB -0.042 37.959 38.000 0.001 0.000 1.083 12 I HN 0.627 nan 8.210 nan 0.000 0.464 13 T N -0.327 114.210 114.554 -0.030 0.000 2.814 13 T HA 0.553 4.902 4.350 -0.001 0.000 0.297 13 T C -0.236 174.407 174.700 -0.096 0.000 0.956 13 T CA -0.454 61.605 62.100 -0.069 0.000 1.123 13 T CB 0.720 69.567 68.868 -0.035 0.000 0.902 13 T HN 0.068 nan 8.240 nan 0.000 0.528 14 V N 2.477 122.265 119.914 -0.210 0.000 2.913 14 V HA -0.073 4.046 4.120 -0.001 0.000 0.425 14 V C -0.628 175.369 176.094 -0.161 0.000 0.684 14 V CA -1.089 61.135 62.300 -0.126 0.000 1.956 14 V CB -1.351 30.472 31.823 0.000 0.000 2.454 14 V HN 0.896 nan 8.190 nan 0.000 0.485 15 F N 3.699 123.645 119.950 -0.006 0.000 2.399 15 F HA 0.607 5.133 4.527 -0.001 0.000 0.342 15 F C 1.225 177.021 175.800 -0.006 0.000 1.106 15 F CA 0.632 58.607 58.000 -0.041 0.000 1.196 15 F CB 1.633 40.600 39.000 -0.055 0.000 1.163 15 F HN 0.715 nan 8.300 nan 0.000 0.547 16 S N 2.638 118.432 115.700 0.156 0.000 2.632 16 S HA 0.312 4.781 4.470 -0.001 0.000 0.267 16 S C -2.032 172.548 174.600 -0.033 0.000 1.276 16 S CA -1.213 57.046 58.200 0.098 0.000 0.998 16 S CB 1.125 64.407 63.200 0.136 0.000 0.953 16 S HN 0.386 nan 8.310 nan 0.000 0.547 17 P HA -0.079 nan 4.420 nan 0.000 0.226 17 P C 0.389 177.614 177.300 -0.126 0.000 1.146 17 P CA 1.094 64.079 63.100 -0.192 0.000 0.773 17 P CB -0.112 31.375 31.700 -0.356 0.000 0.772 18 D N -2.979 117.357 120.400 -0.107 0.000 2.395 18 D HA 0.151 4.790 4.640 -0.001 0.000 0.213 18 D C 0.904 177.145 176.300 -0.099 0.000 1.110 18 D CA 0.097 54.044 54.000 -0.087 0.000 0.835 18 D CB -0.226 40.540 40.800 -0.058 0.000 0.965 18 D HN 0.099 nan 8.370 nan 0.000 0.505 19 G N 1.372 110.115 108.800 -0.095 0.000 2.248 19 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.263 19 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.263 19 G C -0.217 174.671 174.900 -0.019 0.000 1.082 19 G CA -0.404 44.639 45.100 -0.095 0.000 0.863 19 G HN 0.384 nan 8.290 nan 0.000 0.495 20 R N -1.058 119.402 120.500 -0.068 0.000 2.673 20 R HA 0.553 4.892 4.340 -0.001 0.000 0.281 20 R C -0.471 175.632 176.300 -0.328 0.000 0.991 20 R CA -1.157 54.798 56.100 -0.242 0.000 0.896 20 R CB 1.245 31.218 30.300 -0.545 0.000 1.201 20 R HN 0.045 nan 8.270 nan 0.000 0.457 21 L N 4.081 125.129 121.223 -0.291 0.000 2.358 21 L HA 0.196 4.535 4.340 -0.001 0.000 0.274 21 L C 0.735 177.400 176.870 -0.341 0.000 1.136 21 L CA 0.102 54.763 54.840 -0.298 0.000 0.970 21 L CB -0.719 41.188 42.059 -0.253 0.000 1.314 21 L HN 0.721 nan 8.230 nan 0.000 0.427 22 F N 0.402 120.207 119.950 -0.242 0.000 2.154 22 F HA -0.257 4.270 4.527 -0.001 0.000 0.301 22 F C 2.347 177.688 175.800 -0.765 0.000 1.087 22 F CA 1.362 59.060 58.000 -0.505 0.000 1.274 22 F CB -0.151 38.562 39.000 -0.477 0.000 1.009 22 F HN 0.512 nan 8.300 nan 0.000 0.485 23 Q N -0.093 119.541 119.800 -0.276 0.000 2.096 23 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 23 Q C 2.684 178.622 176.000 -0.103 0.000 0.982 23 Q CA 1.403 57.104 55.803 -0.169 0.000 0.850 23 Q CB -1.103 27.606 28.738 -0.049 0.000 0.901 23 Q HN 0.362 nan 8.270 nan 0.000 0.422 24 V N 1.294 121.142 119.914 -0.110 0.000 2.515 24 V HA -0.206 3.913 4.120 -0.001 0.000 0.250 24 V C 1.988 178.066 176.094 -0.027 0.000 1.058 24 V CA 1.534 63.804 62.300 -0.050 0.000 1.064 24 V CB -0.115 31.673 31.823 -0.058 0.000 0.675 24 V HN 0.314 nan 8.190 nan 0.000 0.461 25 E N -0.342 119.809 120.200 -0.082 0.000 2.015 25 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 25 E C 2.174 178.875 176.600 0.168 0.000 0.991 25 E CA 1.541 57.947 56.400 0.011 0.000 0.802 25 E CB -0.667 29.032 29.700 -0.001 0.000 0.759 25 E HN 0.670 nan 8.360 nan 0.000 0.447 26 Y N 1.123 121.486 120.300 0.105 0.000 2.193 26 Y HA -0.176 4.373 4.550 -0.001 0.000 0.285 26 Y C 2.471 178.401 175.900 0.050 0.000 1.166 26 Y CA 0.493 58.639 58.100 0.078 0.000 1.181 26 Y CB -1.445 37.060 38.460 0.074 0.000 0.976 26 Y HN 0.036 nan 8.280 nan 0.000 0.520 27 A N 0.493 123.432 122.820 0.198 0.000 1.858 27 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 27 A C 2.394 180.035 177.584 0.096 0.000 1.190 27 A CA 1.782 53.889 52.037 0.116 0.000 0.617 27 A CB -0.714 18.332 19.000 0.076 0.000 0.827 27 A HN 0.416 nan 8.150 nan 0.000 0.443 28 R N -0.399 120.155 120.500 0.090 0.000 2.133 28 R HA -0.176 4.163 4.340 -0.001 0.000 0.247 28 R C 2.059 178.404 176.300 0.074 0.000 1.151 28 R CA 1.486 57.629 56.100 0.072 0.000 0.971 28 R CB -0.417 29.923 30.300 0.066 0.000 0.866 28 R HN 0.504 nan 8.270 nan 0.000 0.447 29 E N 0.731 120.992 120.200 0.101 0.000 2.049 29 E HA -0.216 4.133 4.350 -0.001 0.000 0.198 29 E C 2.115 178.747 176.600 0.054 0.000 1.007 29 E CA 1.632 58.080 56.400 0.081 0.000 0.809 29 E CB -0.465 29.292 29.700 0.096 0.000 0.749 29 E HN 0.396 nan 8.360 nan 0.000 0.450 30 A N 1.229 124.082 122.820 0.057 0.000 1.948 30 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 30 A C 2.559 180.159 177.584 0.027 0.000 1.177 30 A CA 2.425 54.484 52.037 0.037 0.000 0.636 30 A CB -0.941 18.084 19.000 0.041 0.000 0.815 30 A HN 0.248 nan 8.150 nan 0.000 0.449 31 V N -2.022 117.909 119.914 0.030 0.000 2.548 31 V HA -0.177 3.942 4.120 -0.001 0.000 0.249 31 V C 1.966 178.065 176.094 0.009 0.000 1.055 31 V CA 2.323 64.632 62.300 0.016 0.000 1.065 31 V CB -0.778 31.054 31.823 0.015 0.000 0.681 31 V HN 0.516 nan 8.190 nan 0.000 0.462 32 K N 0.787 121.198 120.400 0.017 0.000 2.103 32 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 32 K C 1.982 178.586 176.600 0.007 0.000 1.048 32 K CA 1.908 58.203 56.287 0.013 0.000 0.930 32 K CB -0.268 32.245 32.500 0.022 0.000 0.716 32 K HN 0.508 nan 8.250 nan 0.000 0.444 33 K N 0.753 121.158 120.400 0.009 0.000 2.569 33 K HA 0.029 4.348 4.320 -0.001 0.000 0.193 33 K C 0.755 177.355 176.600 -0.001 0.000 1.026 33 K CA -0.025 56.265 56.287 0.004 0.000 1.093 33 K CB 0.364 32.868 32.500 0.006 0.000 0.849 33 K HN 0.129 nan 8.250 nan 0.000 0.509 34 G N 0.258 109.055 108.800 -0.004 0.000 2.502 34 G HA2 0.146 4.106 3.960 -0.001 0.000 0.305 34 G HA3 0.146 4.106 3.960 -0.001 0.000 0.305 34 G C -0.447 174.442 174.900 -0.017 0.000 1.190 34 G CA -0.586 44.507 45.100 -0.011 0.000 0.933 34 G HN 0.084 nan 8.290 nan 0.000 0.503 35 S N -1.544 114.142 115.700 -0.023 0.000 2.587 35 S HA 0.325 4.795 4.470 -0.001 0.000 0.260 35 S C 0.633 175.212 174.600 -0.035 0.000 1.353 35 S CA 0.216 58.400 58.200 -0.027 0.000 0.995 35 S CB 0.655 63.837 63.200 -0.030 0.000 0.912 35 S HN 0.740 nan 8.310 nan 0.000 0.568 36 T N 1.117 115.648 114.554 -0.038 0.000 2.829 36 T HA 0.696 5.045 4.350 -0.001 0.000 0.282 36 T C -0.640 174.023 174.700 -0.062 0.000 0.990 36 T CA -0.011 62.061 62.100 -0.047 0.000 1.028 36 T CB 0.602 69.447 68.868 -0.039 0.000 0.951 36 T HN 0.949 nan 8.240 nan 0.000 0.460 37 A N 3.897 126.671 122.820 -0.077 0.000 2.606 37 A HA 0.873 5.192 4.320 -0.001 0.000 0.293 37 A C -1.329 176.190 177.584 -0.108 0.000 1.082 37 A CA -0.892 51.090 52.037 -0.092 0.000 0.685 37 A CB 1.196 20.139 19.000 -0.095 0.000 1.284 37 A HN 1.284 nan 8.150 nan 0.000 0.408 38 L N -1.916 119.238 121.223 -0.115 0.000 2.801 38 L HA 1.071 5.410 4.340 -0.001 0.000 0.264 38 L C -0.176 176.625 176.870 -0.115 0.000 1.086 38 L CA -0.348 54.415 54.840 -0.129 0.000 0.920 38 L CB 1.549 43.531 42.059 -0.129 0.000 1.529 38 L HN 1.643 nan 8.230 nan 0.000 0.399 39 G N 0.250 108.981 108.800 -0.116 0.000 2.623 39 G HA2 0.723 4.682 3.960 -0.001 0.000 0.290 39 G HA3 0.723 4.682 3.960 -0.001 0.000 0.290 39 G C -1.558 173.297 174.900 -0.074 0.000 1.437 39 G CA -0.354 44.702 45.100 -0.075 0.000 0.798 39 G HN 1.181 nan 8.290 nan 0.000 0.488 40 M N -0.915 118.677 119.600 -0.014 0.000 2.605 40 M HA 0.580 5.059 4.480 -0.001 0.000 0.281 40 M C -1.617 174.718 176.300 0.058 0.000 1.166 40 M CA -1.076 54.224 55.300 -0.001 0.000 0.875 40 M CB 1.891 34.531 32.600 0.066 0.000 1.732 40 M HN 0.333 nan 8.290 nan 0.000 0.504 41 K N 1.427 121.846 120.400 0.031 0.000 2.154 41 K HA 0.731 5.051 4.320 -0.001 0.000 0.264 41 K C -1.053 175.637 176.600 0.151 0.000 1.008 41 K CA -0.231 56.033 56.287 -0.038 0.000 0.937 41 K CB 0.861 33.340 32.500 -0.035 0.000 1.002 41 K HN 0.572 nan 8.250 nan 0.000 0.469 42 F N -1.183 118.816 119.950 0.081 0.000 3.205 42 F HA 0.606 5.133 4.527 -0.001 0.000 0.336 42 F C 1.159 176.980 175.800 0.034 0.000 1.255 42 F CA -0.724 57.315 58.000 0.066 0.000 0.998 42 F CB -0.336 38.689 39.000 0.043 0.000 1.531 42 F HN 0.493 nan 8.300 nan 0.000 0.521 43 A N 0.784 123.995 122.820 0.652 0.000 1.906 43 A HA -0.344 3.975 4.320 -0.001 0.000 0.236 43 A C 1.163 178.851 177.584 0.173 0.000 1.793 43 A CA 2.854 55.114 52.037 0.372 0.000 0.813 43 A CB -1.631 17.603 19.000 0.390 0.000 0.841 43 A HN 0.846 nan 8.150 nan 0.000 0.491 44 N N -1.821 116.966 118.700 0.146 0.000 2.547 44 N HA 0.428 5.167 4.740 -0.001 0.000 0.285 44 N C -0.148 175.264 175.510 -0.162 0.000 1.600 44 N CA 0.284 53.328 53.050 -0.010 0.000 0.872 44 N CB 0.693 39.209 38.487 0.049 0.000 1.412 44 N HN 0.753 nan 8.380 nan 0.000 0.489 45 G N -0.273 108.191 108.800 -0.560 0.000 2.578 45 G HA2 0.515 4.474 3.960 -0.001 0.000 0.302 45 G HA3 0.515 4.474 3.960 -0.001 0.000 0.302 45 G C -2.045 172.164 174.900 -1.151 0.000 1.243 45 G CA -0.266 44.396 45.100 -0.729 0.000 0.843 45 G HN 0.083 nan 8.290 nan 0.000 0.486 46 V N -0.182 119.196 119.914 -0.893 0.000 3.120 46 V HA 0.830 4.950 4.120 -0.001 0.000 0.303 46 V C -1.522 174.503 176.094 -0.115 0.000 1.238 46 V CA -0.430 61.556 62.300 -0.524 0.000 1.008 46 V CB 1.876 33.560 31.823 -0.232 0.000 1.064 46 V HN 1.483 nan 8.190 nan 0.000 0.434 47 L N 3.654 124.948 121.223 0.120 0.000 2.350 47 L HA 0.938 5.278 4.340 -0.001 0.000 0.260 47 L C -1.938 174.980 176.870 0.079 0.000 1.015 47 L CA -0.797 54.153 54.840 0.184 0.000 0.821 47 L CB 2.136 44.330 42.059 0.225 0.000 1.370 47 L HN 0.626 nan 8.230 nan 0.000 0.416 48 L N 2.761 124.011 121.223 0.045 0.000 2.381 48 L HA 0.777 5.116 4.340 -0.001 0.000 0.268 48 L C -1.126 175.689 176.870 -0.093 0.000 0.997 48 L CA -0.354 54.474 54.840 -0.020 0.000 0.818 48 L CB 1.969 44.026 42.059 -0.004 0.000 1.310 48 L HN 0.745 nan 8.230 nan 0.000 0.416 49 I N 1.982 122.486 120.570 -0.109 0.000 2.649 49 I HA 0.654 4.823 4.170 -0.001 0.000 0.289 49 I C -1.400 174.651 176.117 -0.109 0.000 1.222 49 I CA 0.161 61.381 61.300 -0.133 0.000 1.046 49 I CB 2.107 40.008 38.000 -0.165 0.000 1.272 49 I HN 0.478 nan 8.210 nan 0.000 0.425 50 S N 4.724 120.366 115.700 -0.098 0.000 2.542 50 S HA 0.564 5.033 4.470 -0.001 0.000 0.293 50 S C -1.323 173.237 174.600 -0.067 0.000 1.089 50 S CA -0.601 57.551 58.200 -0.081 0.000 0.961 50 S CB 1.216 64.370 63.200 -0.076 0.000 1.062 50 S HN 0.696 nan 8.310 nan 0.000 0.483 51 D N 2.554 122.920 120.400 -0.056 0.000 2.336 51 D HA 0.159 4.798 4.640 -0.001 0.000 0.249 51 D C -0.373 175.907 176.300 -0.033 0.000 1.213 51 D CA 0.061 54.036 54.000 -0.042 0.000 0.870 51 D CB 0.517 41.295 40.800 -0.036 0.000 1.076 51 D HN 0.455 nan 8.370 nan 0.000 0.483 52 K N 4.094 124.478 120.400 -0.027 0.000 2.184 52 K HA 0.134 4.453 4.320 -0.001 0.000 0.259 52 K C -0.277 176.315 176.600 -0.013 0.000 1.119 52 K CA -0.468 55.807 56.287 -0.020 0.000 0.991 52 K CB 0.111 32.601 32.500 -0.017 0.000 1.522 52 K HN 0.239 nan 8.250 nan 0.000 0.405 53 K N 2.683 123.075 120.400 -0.013 0.000 2.284 53 K HA 0.141 4.461 4.320 -0.001 0.000 0.287 53 K C -0.527 176.069 176.600 -0.007 0.000 1.081 53 K CA -0.372 55.910 56.287 -0.009 0.000 0.910 53 K CB 1.647 34.142 32.500 -0.009 0.000 1.088 53 K HN 0.195 nan 8.250 nan 0.000 0.478 54 V N 3.222 123.134 119.914 -0.004 0.000 2.850 54 V HA 0.388 4.507 4.120 -0.001 0.000 0.315 54 V C 0.390 176.483 176.094 -0.001 0.000 1.064 54 V CA -0.316 61.983 62.300 -0.002 0.000 0.979 54 V CB 1.760 33.583 31.823 -0.001 0.000 1.039 54 V HN 0.798 nan 8.190 nan 0.000 0.452 55 R N 2.476 122.975 120.500 -0.001 0.000 1.747 55 R HA 0.428 4.768 4.340 -0.001 0.000 0.136 55 R C 1.024 177.325 176.300 0.001 0.000 2.116 55 R CA 1.006 57.106 56.100 -0.000 0.000 1.739 55 R CB -0.579 29.721 30.300 -0.001 0.000 1.333 55 R HN 0.736 nan 8.270 nan 0.000 0.480 56 S N 0.224 115.925 115.700 0.000 0.000 2.576 56 S HA 0.039 4.508 4.470 -0.001 0.000 0.272 56 S C 0.850 175.451 174.600 0.001 0.000 1.352 56 S CA -0.102 58.099 58.200 0.001 0.000 1.021 56 S CB 0.463 63.664 63.200 0.001 0.000 0.887 56 S HN 0.391 nan 8.310 nan 0.000 0.542 57 R N 1.859 122.360 120.500 0.002 0.000 2.193 57 R HA 0.048 4.388 4.340 -0.001 0.000 0.213 57 R C 1.323 177.624 176.300 0.002 0.000 1.055 57 R CA 0.547 56.648 56.100 0.002 0.000 0.995 57 R CB -0.329 29.973 30.300 0.002 0.000 0.893 57 R HN 0.444 nan 8.270 nan 0.000 0.459 58 L N 0.770 121.994 121.223 0.002 0.000 2.551 58 L HA 0.032 4.371 4.340 -0.001 0.000 0.228 58 L C 0.691 177.562 176.870 0.002 0.000 1.153 58 L CA 0.788 55.629 54.840 0.002 0.000 0.851 58 L CB -0.311 41.749 42.059 0.001 0.000 0.959 58 L HN 0.071 nan 8.230 nan 0.000 0.451 59 I N -0.002 120.569 120.570 0.001 0.000 2.581 59 I HA 0.035 4.204 4.170 -0.001 0.000 0.288 59 I C 1.161 177.279 176.117 0.002 0.000 1.047 59 I CA -0.091 61.210 61.300 0.001 0.000 1.374 59 I CB 0.671 38.671 38.000 0.000 0.000 1.423 59 I HN 0.074 nan 8.210 nan 0.000 0.549 60 E N 5.051 125.252 120.200 0.002 0.000 2.545 60 E HA 0.005 4.354 4.350 -0.001 0.000 0.271 60 E C 0.809 177.411 176.600 0.002 0.000 1.508 60 E CA -0.166 56.236 56.400 0.002 0.000 1.774 60 E CB -0.151 29.550 29.700 0.002 0.000 1.460 60 E HN 0.585 nan 8.360 nan 0.000 0.449 61 Q N -0.131 119.671 119.800 0.003 0.000 2.375 61 Q HA -0.433 3.906 4.340 -0.001 0.000 0.443 61 Q C 1.257 177.258 176.000 0.002 0.000 0.608 61 Q CA 2.037 57.842 55.803 0.003 0.000 0.954 61 Q CB -1.353 27.388 28.738 0.006 0.000 2.600 61 Q HN 0.371 nan 8.270 nan 0.000 0.974 62 N N 0.672 119.374 118.700 0.004 0.000 2.144 62 N HA -0.250 4.489 4.740 -0.001 0.000 0.195 62 N C 1.299 176.809 175.510 -0.001 0.000 1.006 62 N CA 2.434 55.486 53.050 0.003 0.000 0.880 62 N CB -0.452 38.039 38.487 0.007 0.000 1.018 62 N HN 0.539 nan 8.380 nan 0.000 0.443 63 S N 0.661 116.361 115.700 -0.000 0.000 2.423 63 S HA -0.132 4.338 4.470 -0.001 0.000 0.238 63 S C 1.410 176.007 174.600 -0.005 0.000 1.028 63 S CA 0.700 58.900 58.200 -0.002 0.000 1.000 63 S CB -0.302 62.898 63.200 0.000 0.000 0.797 63 S HN 0.525 nan 8.310 nan 0.000 0.487 64 I N 2.672 123.238 120.570 -0.006 0.000 2.571 64 I HA 0.062 4.232 4.170 -0.001 0.000 0.282 64 I C -0.458 175.650 176.117 -0.015 0.000 1.085 64 I CA -0.231 61.063 61.300 -0.009 0.000 1.677 64 I CB -0.205 37.790 38.000 -0.008 0.000 1.460 64 I HN -0.020 nan 8.210 nan 0.000 0.693 65 E N 3.851 124.041 120.200 -0.017 0.000 2.299 65 E HA 0.028 4.378 4.350 -0.001 0.000 0.272 65 E C 0.414 176.993 176.600 -0.034 0.000 1.043 65 E CA 0.160 56.545 56.400 -0.025 0.000 0.895 65 E CB 1.145 30.831 29.700 -0.024 0.000 1.011 65 E HN 0.554 nan 8.360 nan 0.000 0.432 66 K N 2.073 122.447 120.400 -0.043 0.000 2.242 66 K HA 0.219 4.538 4.320 -0.001 0.000 0.200 66 K C 0.777 177.334 176.600 -0.073 0.000 1.050 66 K CA 0.334 56.589 56.287 -0.054 0.000 0.981 66 K CB 0.487 32.955 32.500 -0.053 0.000 0.795 66 K HN 0.386 nan 8.250 nan 0.000 0.477 67 I N 2.619 123.141 120.570 -0.079 0.000 2.312 67 I HA 0.059 4.228 4.170 -0.001 0.000 0.291 67 I C -0.379 175.674 176.117 -0.107 0.000 1.031 67 I CA -0.123 61.114 61.300 -0.106 0.000 1.293 67 I CB 1.025 38.958 38.000 -0.112 0.000 1.403 67 I HN 0.118 nan 8.210 nan 0.000 0.484 68 Q N 5.976 125.709 119.800 -0.112 0.000 2.345 68 Q HA 0.577 4.916 4.340 -0.001 0.000 0.268 68 Q C -0.998 174.934 176.000 -0.112 0.000 1.054 68 Q CA -0.886 54.862 55.803 -0.091 0.000 0.835 68 Q CB 3.154 31.859 28.738 -0.055 0.000 1.339 68 Q HN 0.547 nan 8.270 nan 0.000 0.447 69 L N 2.679 123.844 121.223 -0.098 0.000 2.350 69 L HA 0.277 4.616 4.340 -0.001 0.000 0.275 69 L C 0.731 177.591 176.870 -0.018 0.000 1.099 69 L CA 0.074 54.857 54.840 -0.095 0.000 0.808 69 L CB 0.747 42.758 42.059 -0.079 0.000 1.149 69 L HN 0.704 nan 8.230 nan 0.000 0.442 70 I N 0.559 121.141 120.570 0.020 0.000 3.339 70 I HA 0.124 4.293 4.170 -0.001 0.000 0.285 70 I C -0.131 176.018 176.117 0.054 0.000 1.201 70 I CA 0.348 61.679 61.300 0.052 0.000 1.434 70 I CB 0.473 38.531 38.000 0.096 0.000 1.152 70 I HN 0.691 nan 8.210 nan 0.000 0.443 71 D N -1.277 119.173 120.400 0.083 0.000 2.728 71 D HA -0.003 4.636 4.640 -0.001 0.000 0.249 71 D C -0.248 176.164 176.300 0.187 0.000 1.225 71 D CA -0.472 53.601 54.000 0.121 0.000 0.748 71 D CB 0.709 41.582 40.800 0.123 0.000 1.326 71 D HN -0.170 nan 8.370 nan 0.000 0.426 72 D N 0.343 120.873 120.400 0.217 0.000 2.332 72 D HA -0.186 4.454 4.640 -0.001 0.000 0.209 72 D C 0.453 176.844 176.300 0.152 0.000 0.988 72 D CA 1.479 55.587 54.000 0.180 0.000 0.912 72 D CB -0.001 40.891 40.800 0.154 0.000 0.899 72 D HN 0.432 nan 8.370 nan 0.000 0.477 73 Y N -1.044 119.365 120.300 0.181 0.000 2.500 73 Y HA 0.336 4.885 4.550 -0.001 0.000 0.246 73 Y C 0.272 176.344 175.900 0.288 0.000 1.146 73 Y CA -0.439 57.777 58.100 0.193 0.000 1.230 73 Y CB 1.141 39.651 38.460 0.083 0.000 1.214 73 Y HN -0.267 nan 8.280 nan 0.000 0.526 74 V N 0.309 120.493 119.914 0.450 0.000 2.711 74 V HA 0.904 5.023 4.120 -0.001 0.000 0.304 74 V C -1.372 174.835 176.094 0.188 0.000 1.097 74 V CA -0.608 61.922 62.300 0.383 0.000 0.906 74 V CB 1.188 33.163 31.823 0.253 0.000 1.015 74 V HN 0.078 nan 8.190 nan 0.000 0.427 75 A N 5.055 127.930 122.820 0.091 0.000 2.435 75 A HA 1.111 5.430 4.320 -0.001 0.000 0.296 75 A C -0.349 177.234 177.584 -0.002 0.000 1.147 75 A CA -0.208 51.734 52.037 -0.158 0.000 0.775 75 A CB 2.087 20.676 19.000 -0.684 0.000 1.340 75 A HN 2.377 nan 8.150 nan 0.000 0.427 76 A N -0.635 122.136 122.820 -0.082 0.000 2.572 76 A HA 0.745 5.064 4.320 -0.001 0.000 0.295 76 A C -1.491 175.973 177.584 -0.200 0.000 1.072 76 A CA -0.328 51.601 52.037 -0.180 0.000 0.691 76 A CB 1.364 20.170 19.000 -0.324 0.000 1.291 76 A HN 2.119 nan 8.150 nan 0.000 0.404 77 V N 0.469 120.240 119.914 -0.239 0.000 2.789 77 V HA 0.860 4.979 4.120 -0.001 0.000 0.311 77 V C -0.294 175.676 176.094 -0.206 0.000 1.073 77 V CA 0.258 62.449 62.300 -0.181 0.000 0.921 77 V CB 2.101 33.840 31.823 -0.141 0.000 1.009 77 V HN 1.317 nan 8.190 nan 0.000 0.426 78 T N 3.543 118.006 114.554 -0.152 0.000 2.930 78 T HA 0.721 5.070 4.350 -0.001 0.000 0.290 78 T C -1.109 173.537 174.700 -0.089 0.000 1.052 78 T CA -0.180 61.840 62.100 -0.133 0.000 1.017 78 T CB 1.716 70.515 68.868 -0.115 0.000 1.137 78 T HN 1.035 nan 8.240 nan 0.000 0.511 79 S N 0.761 116.419 115.700 -0.070 0.000 2.603 79 S HA 0.759 5.229 4.470 -0.001 0.000 0.274 79 S C -0.225 174.360 174.600 -0.025 0.000 1.168 79 S CA 0.545 58.717 58.200 -0.047 0.000 0.963 79 S CB 0.633 63.803 63.200 -0.051 0.000 1.078 79 S HN 1.548 nan 8.310 nan 0.000 0.477 80 G N 3.098 111.890 108.800 -0.013 0.000 2.260 80 G HA2 0.081 4.040 3.960 -0.001 0.000 0.250 80 G HA3 0.081 4.040 3.960 -0.001 0.000 0.250 80 G C -1.752 173.152 174.900 0.006 0.000 1.340 80 G CA -0.938 44.164 45.100 0.002 0.000 1.056 80 G HN 0.751 nan 8.290 nan 0.000 0.471 81 L N 2.134 123.368 121.223 0.017 0.000 2.597 81 L HA 0.100 4.439 4.340 -0.001 0.000 0.271 81 L C 2.431 179.311 176.870 0.016 0.000 1.157 81 L CA 0.949 55.799 54.840 0.017 0.000 0.928 81 L CB 0.212 42.284 42.059 0.023 0.000 1.216 81 L HN 0.811 nan 8.230 nan 0.000 0.481 82 V N 6.006 125.925 119.914 0.008 0.000 2.250 82 V HA -0.373 3.746 4.120 -0.001 0.000 0.250 82 V C 2.340 178.443 176.094 0.015 0.000 1.060 82 V CA 2.455 64.758 62.300 0.006 0.000 1.030 82 V CB -0.129 31.695 31.823 0.001 0.000 0.643 82 V HN 0.968 nan 8.190 nan 0.000 0.445 83 A N -0.376 122.455 122.820 0.019 0.000 1.859 83 A HA -0.320 4.000 4.320 -0.001 0.000 0.217 83 A C 1.926 179.539 177.584 0.048 0.000 1.198 83 A CA 2.490 54.544 52.037 0.028 0.000 0.629 83 A CB -1.245 17.768 19.000 0.023 0.000 0.830 83 A HN 0.673 nan 8.150 nan 0.000 0.446 84 D N -0.194 120.243 120.400 0.061 0.000 2.133 84 D HA -0.072 4.567 4.640 -0.001 0.000 0.195 84 D C 2.184 178.538 176.300 0.090 0.000 0.997 84 D CA 1.647 55.721 54.000 0.122 0.000 0.840 84 D CB -0.366 40.516 40.800 0.138 0.000 0.947 84 D HN 0.467 nan 8.370 nan 0.000 0.452 85 A N 0.581 123.426 122.820 0.041 0.000 1.877 85 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 85 A C 2.142 179.731 177.584 0.008 0.000 1.186 85 A CA 1.761 53.801 52.037 0.006 0.000 0.620 85 A CB -0.549 18.445 19.000 -0.011 0.000 0.822 85 A HN 0.150 nan 8.150 nan 0.000 0.443 86 R N -0.425 120.086 120.500 0.018 0.000 2.103 86 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 86 R C 2.107 178.431 176.300 0.039 0.000 1.132 86 R CA 2.178 58.292 56.100 0.023 0.000 0.925 86 R CB -0.806 29.508 30.300 0.024 0.000 0.842 86 R HN 0.338 nan 8.270 nan 0.000 0.430 87 V N 0.972 120.918 119.914 0.054 0.000 2.380 87 V HA -0.213 3.906 4.120 -0.001 0.000 0.251 87 V C 2.120 178.249 176.094 0.060 0.000 1.063 87 V CA 1.947 64.291 62.300 0.073 0.000 1.055 87 V CB -0.343 31.543 31.823 0.104 0.000 0.657 87 V HN 0.420 nan 8.190 nan 0.000 0.455 88 L N -0.622 120.596 121.223 -0.008 0.000 2.217 88 L HA -0.013 4.326 4.340 -0.001 0.000 0.211 88 L C 2.321 179.240 176.870 0.082 0.000 1.107 88 L CA 1.774 56.567 54.840 -0.078 0.000 0.783 88 L CB -0.348 41.581 42.059 -0.216 0.000 0.919 88 L HN 0.233 nan 8.230 nan 0.000 0.442 89 V N -0.736 119.221 119.914 0.070 0.000 2.244 89 V HA -0.263 3.857 4.120 -0.001 0.000 0.244 89 V C 2.177 178.330 176.094 0.098 0.000 1.042 89 V CA 1.876 64.230 62.300 0.091 0.000 1.006 89 V CB -0.556 31.292 31.823 0.042 0.000 0.641 89 V HN 0.387 nan 8.190 nan 0.000 0.446 90 D N -0.506 119.943 120.400 0.081 0.000 2.158 90 D HA -0.211 4.428 4.640 -0.001 0.000 0.197 90 D C 1.895 178.236 176.300 0.068 0.000 0.995 90 D CA 1.446 55.484 54.000 0.065 0.000 0.846 90 D CB -0.265 40.573 40.800 0.062 0.000 0.941 90 D HN 0.454 nan 8.370 nan 0.000 0.456 91 F N 1.709 121.653 119.950 -0.010 0.000 2.069 91 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 91 F C 2.232 178.021 175.800 -0.019 0.000 1.113 91 F CA 1.864 59.852 58.000 -0.019 0.000 1.214 91 F CB -0.373 38.596 39.000 -0.051 0.000 0.978 91 F HN -0.054 nan 8.300 nan 0.000 0.474 92 A N 0.584 123.404 122.820 0.000 0.000 1.940 92 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 92 A C 2.336 179.832 177.584 -0.146 0.000 1.176 92 A CA 1.790 53.769 52.037 -0.096 0.000 0.631 92 A CB -0.800 18.261 19.000 0.101 0.000 0.814 92 A HN 0.490 nan 8.150 nan 0.000 0.446 93 R N -0.260 120.198 120.500 -0.069 0.000 2.082 93 R HA -0.160 4.179 4.340 -0.001 0.000 0.234 93 R C 2.299 178.536 176.300 -0.105 0.000 1.136 93 R CA 1.956 58.023 56.100 -0.056 0.000 0.935 93 R CB -0.703 29.587 30.300 -0.017 0.000 0.842 93 R HN 0.820 nan 8.270 nan 0.000 0.430 94 I N -1.858 118.623 120.570 -0.147 0.000 2.315 94 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 94 I C 2.314 178.296 176.117 -0.225 0.000 1.117 94 I CA 1.741 62.948 61.300 -0.155 0.000 1.404 94 I CB -0.374 37.544 38.000 -0.138 0.000 1.071 94 I HN 0.020 nan 8.210 nan 0.000 0.419 95 S N 1.223 116.687 115.700 -0.393 0.000 2.383 95 S HA -0.130 4.339 4.470 -0.001 0.000 0.229 95 S C 2.216 176.681 174.600 -0.225 0.000 1.030 95 S CA 1.416 59.368 58.200 -0.413 0.000 1.002 95 S CB -0.469 62.329 63.200 -0.671 0.000 0.829 95 S HN 0.709 nan 8.310 nan 0.000 0.467 96 A N 1.267 123.978 122.820 -0.181 0.000 1.858 96 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 96 A C 2.217 179.756 177.584 -0.075 0.000 1.190 96 A CA 1.512 53.483 52.037 -0.111 0.000 0.617 96 A CB -0.858 18.098 19.000 -0.074 0.000 0.827 96 A HN 0.529 nan 8.150 nan 0.000 0.443 97 Q N -0.075 119.682 119.800 -0.071 0.000 2.112 97 Q HA -0.262 4.077 4.340 -0.001 0.000 0.206 97 Q C 2.179 178.155 176.000 -0.040 0.000 0.987 97 Q CA 2.053 57.829 55.803 -0.046 0.000 0.858 97 Q CB -0.640 28.071 28.738 -0.044 0.000 0.905 97 Q HN 0.827 nan 8.270 nan 0.000 0.420 98 Q N 0.266 120.031 119.800 -0.060 0.000 2.045 98 Q HA -0.226 4.113 4.340 -0.001 0.000 0.206 98 Q C 2.096 178.099 176.000 0.006 0.000 0.991 98 Q CA 1.659 57.439 55.803 -0.039 0.000 0.851 98 Q CB -0.197 28.504 28.738 -0.061 0.000 0.911 98 Q HN 0.488 nan 8.270 nan 0.000 0.418 99 E N 0.889 121.094 120.200 0.009 0.000 2.110 99 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 99 E C 1.721 178.383 176.600 0.104 0.000 0.988 99 E CA 1.081 57.532 56.400 0.086 0.000 0.804 99 E CB 0.176 29.876 29.700 0.001 0.000 0.745 99 E HN 0.191 nan 8.360 nan 0.000 0.458 100 K N 0.016 120.434 120.400 0.030 0.000 2.026 100 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 100 K C 2.186 178.803 176.600 0.027 0.000 1.048 100 K CA 1.349 57.648 56.287 0.021 0.000 0.929 100 K CB -0.317 32.179 32.500 -0.006 0.000 0.713 100 K HN 0.089 nan 8.250 nan 0.000 0.439 101 V N 1.474 121.394 119.914 0.010 0.000 2.759 101 V HA -0.211 3.908 4.120 -0.001 0.000 0.256 101 V C 2.426 178.505 176.094 -0.026 0.000 1.080 101 V CA 2.384 64.679 62.300 -0.008 0.000 1.101 101 V CB -0.252 31.561 31.823 -0.017 0.000 0.698 101 V HN 0.582 nan 8.190 nan 0.000 0.477 102 T N -2.320 112.219 114.554 -0.026 0.000 2.925 102 T HA -0.098 4.252 4.350 -0.001 0.000 0.245 102 T C 1.711 176.289 174.700 -0.204 0.000 1.025 102 T CA 1.324 63.337 62.100 -0.145 0.000 1.149 102 T CB -0.465 68.264 68.868 -0.232 0.000 0.866 102 T HN 0.475 nan 8.240 nan 0.000 0.437 103 Y N 1.244 121.524 120.300 -0.034 0.000 2.517 103 Y HA 0.386 4.936 4.550 -0.000 0.000 0.281 103 Y C 2.283 178.163 175.900 -0.034 0.000 1.125 103 Y CA 0.293 58.373 58.100 -0.033 0.000 1.283 103 Y CB -0.038 38.400 38.460 -0.037 0.000 1.042 103 Y HN 0.545 nan 8.280 nan 0.000 0.547 104 G N -0.272 108.588 108.800 0.100 0.000 2.199 104 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.254 104 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.254 104 G C 0.248 175.163 174.900 0.025 0.000 0.982 104 G CA 0.313 45.439 45.100 0.042 0.000 0.632 104 G HN 0.440 nan 8.290 nan 0.000 0.529 105 S N -1.169 114.555 115.700 0.039 0.000 2.570 105 S HA 0.471 4.941 4.470 -0.001 0.000 0.286 105 S C -1.020 173.553 174.600 -0.044 0.000 1.143 105 S CA -0.247 57.941 58.200 -0.021 0.000 0.921 105 S CB 1.053 64.230 63.200 -0.038 0.000 1.108 105 S HN 1.545 nan 8.310 nan 0.000 0.456 106 L N 7.270 128.450 121.223 -0.073 0.000 2.415 106 L HA 0.411 4.750 4.340 -0.001 0.000 0.269 106 L C 1.189 177.998 176.870 -0.102 0.000 1.244 106 L CA 0.549 55.335 54.840 -0.090 0.000 1.113 106 L CB -0.042 41.970 42.059 -0.077 0.000 1.352 106 L HN 0.693 nan 8.230 nan 0.000 0.433 107 V N 4.276 124.120 119.914 -0.117 0.000 2.307 107 V HA -0.029 4.090 4.120 -0.001 0.000 0.245 107 V C 0.904 176.947 176.094 -0.086 0.000 1.045 107 V CA 1.349 63.588 62.300 -0.102 0.000 1.024 107 V CB -0.108 31.646 31.823 -0.114 0.000 0.651 107 V HN 0.910 nan 8.190 nan 0.000 0.449 108 N N 0.063 118.699 118.700 -0.106 0.000 2.479 108 N HA 0.224 4.963 4.740 -0.001 0.000 0.261 108 N C 0.440 175.894 175.510 -0.093 0.000 0.979 108 N CA -0.133 52.870 53.050 -0.079 0.000 0.930 108 N CB 1.378 39.813 38.487 -0.085 0.000 1.172 108 N HN 0.459 nan 8.380 nan 0.000 0.499 109 I N 2.721 123.265 120.570 -0.044 0.000 2.361 109 I HA -0.171 3.999 4.170 -0.001 0.000 0.251 109 I C 1.917 177.907 176.117 -0.211 0.000 1.133 109 I CA 1.291 62.551 61.300 -0.066 0.000 1.413 109 I CB 0.167 38.204 38.000 0.062 0.000 1.073 109 I HN 0.693 nan 8.210 nan 0.000 0.424 110 E N 1.039 121.103 120.200 -0.226 0.000 2.114 110 E HA -0.347 4.002 4.350 -0.001 0.000 0.199 110 E C 1.935 178.262 176.600 -0.456 0.000 1.008 110 E CA 1.782 57.834 56.400 -0.580 0.000 0.810 110 E CB -0.352 29.185 29.700 -0.272 0.000 0.739 110 E HN 0.598 nan 8.360 nan 0.000 0.456 111 N N 0.343 118.878 118.700 -0.275 0.000 2.120 111 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 111 N C 2.156 177.517 175.510 -0.248 0.000 1.024 111 N CA 1.141 54.055 53.050 -0.226 0.000 0.852 111 N CB -0.149 38.230 38.487 -0.180 0.000 1.003 111 N HN 0.215 nan 8.380 nan 0.000 0.424 112 L N 1.248 122.306 121.223 -0.275 0.000 2.012 112 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 112 L C 2.361 178.980 176.870 -0.419 0.000 1.073 112 L CA 1.444 56.103 54.840 -0.302 0.000 0.748 112 L CB -1.090 40.792 42.059 -0.294 0.000 0.891 112 L HN 0.002 nan 8.230 nan 0.000 0.431 113 V N -0.491 119.069 119.914 -0.589 0.000 2.343 113 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 113 V C 2.670 178.561 176.094 -0.337 0.000 1.051 113 V CA 2.172 64.065 62.300 -0.677 0.000 1.036 113 V CB -0.410 31.000 31.823 -0.690 0.000 0.654 113 V HN 0.614 nan 8.190 nan 0.000 0.451 114 K N -0.457 119.769 120.400 -0.290 0.000 2.044 114 K HA -0.268 4.052 4.320 -0.001 0.000 0.210 114 K C 2.410 178.964 176.600 -0.077 0.000 1.049 114 K CA 2.207 58.400 56.287 -0.157 0.000 0.927 114 K CB -0.328 32.087 32.500 -0.143 0.000 0.713 114 K HN 0.440 nan 8.250 nan 0.000 0.443 115 R N 0.758 121.217 120.500 -0.068 0.000 2.080 115 R HA -0.138 4.202 4.340 -0.001 0.000 0.236 115 R C 2.267 178.655 176.300 0.148 0.000 1.137 115 R CA 1.494 57.623 56.100 0.048 0.000 0.943 115 R CB -0.499 29.831 30.300 0.049 0.000 0.846 115 R HN 0.097 nan 8.270 nan 0.000 0.431 116 V N 0.779 120.777 119.914 0.140 0.000 2.490 116 V HA -0.191 3.928 4.120 -0.001 0.000 0.250 116 V C 2.136 178.229 176.094 -0.001 0.000 1.061 116 V CA 2.081 64.484 62.300 0.171 0.000 1.064 116 V CB -0.367 31.554 31.823 0.164 0.000 0.670 116 V HN 0.546 nan 8.190 nan 0.000 0.461 117 A N -0.356 122.464 122.820 -0.001 0.000 1.877 117 A HA -0.226 4.093 4.320 -0.001 0.000 0.216 117 A C 1.957 179.547 177.584 0.010 0.000 1.186 117 A CA 1.975 54.017 52.037 0.009 0.000 0.620 117 A CB -0.805 18.201 19.000 0.010 0.000 0.822 117 A HN 0.603 nan 8.150 nan 0.000 0.443 118 D N -0.692 119.719 120.400 0.017 0.000 2.149 118 D HA -0.149 4.490 4.640 -0.001 0.000 0.198 118 D C 2.075 178.403 176.300 0.047 0.000 0.990 118 D CA 1.119 55.143 54.000 0.040 0.000 0.839 118 D CB -0.316 40.512 40.800 0.048 0.000 0.948 118 D HN 0.339 nan 8.370 nan 0.000 0.460 119 Q N 0.020 119.803 119.800 -0.029 0.000 2.045 119 Q HA -0.121 4.218 4.340 -0.001 0.000 0.206 119 Q C 2.270 178.298 176.000 0.048 0.000 0.991 119 Q CA 1.196 56.933 55.803 -0.110 0.000 0.851 119 Q CB -0.274 28.127 28.738 -0.561 0.000 0.911 119 Q HN 0.395 nan 8.270 nan 0.000 0.418 120 M N -0.003 119.573 119.600 -0.040 0.000 2.175 120 M HA -0.172 4.307 4.480 -0.001 0.000 0.264 120 M C 2.185 178.599 176.300 0.189 0.000 1.063 120 M CA 1.309 56.657 55.300 0.081 0.000 1.119 120 M CB -0.348 32.248 32.600 -0.007 0.000 1.377 120 M HN 0.094 nan 8.290 nan 0.000 0.415 121 Q N 1.085 120.961 119.800 0.127 0.000 2.170 121 Q HA -0.206 4.133 4.340 -0.001 0.000 0.203 121 Q C 1.748 177.838 176.000 0.149 0.000 0.976 121 Q CA 1.737 57.607 55.803 0.112 0.000 0.858 121 Q CB -0.189 28.593 28.738 0.072 0.000 0.907 121 Q HN 0.622 nan 8.270 nan 0.000 0.433 122 Q N -0.819 119.123 119.800 0.236 0.000 2.096 122 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 122 Q C 1.582 177.733 176.000 0.252 0.000 0.982 122 Q CA 1.527 57.498 55.803 0.281 0.000 0.850 122 Q CB -0.148 28.770 28.738 0.301 0.000 0.901 122 Q HN 0.480 nan 8.270 nan 0.000 0.422 123 Y N -0.152 120.223 120.300 0.126 0.000 2.680 123 Y HA -0.078 4.471 4.550 -0.001 0.000 0.303 123 Y C 2.155 178.058 175.900 0.005 0.000 1.166 123 Y CA 0.798 58.938 58.100 0.067 0.000 1.344 123 Y CB -0.258 38.210 38.460 0.014 0.000 1.002 123 Y HN 0.052 nan 8.280 nan 0.000 0.537 124 T N -0.428 114.200 114.554 0.123 0.000 3.023 124 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 124 T C 1.685 176.322 174.700 -0.105 0.000 1.093 124 T CA 1.556 63.658 62.100 0.004 0.000 1.129 124 T CB -0.020 68.848 68.868 -0.000 0.000 0.899 124 T HN 0.635 nan 8.240 nan 0.000 0.491 125 Q N -1.335 118.373 119.800 -0.154 0.000 2.215 125 Q HA 0.129 4.468 4.340 -0.001 0.000 0.257 125 Q C 0.120 175.916 176.000 -0.339 0.000 0.792 125 Q CA -0.177 55.454 55.803 -0.287 0.000 0.958 125 Q CB -0.125 28.395 28.738 -0.362 0.000 1.158 125 Q HN 0.353 nan 8.270 nan 0.000 0.490 126 Y N 3.135 123.373 120.300 -0.102 0.000 3.180 126 Y HA 0.256 4.805 4.550 -0.001 0.000 0.386 126 Y C 1.617 177.447 175.900 -0.117 0.000 1.054 126 Y CA 0.988 59.014 58.100 -0.123 0.000 2.020 126 Y CB -0.629 37.722 38.460 -0.182 0.000 2.171 126 Y HN 0.460 nan 8.280 nan 0.000 0.415 127 G N 0.876 109.674 108.800 -0.005 0.000 2.685 127 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.329 127 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.329 127 G C 1.208 176.104 174.900 -0.006 0.000 1.271 127 G CA -0.037 45.060 45.100 -0.005 0.000 1.003 127 G HN 0.862 nan 8.290 nan 0.000 0.549 128 G N -0.278 108.519 108.800 -0.004 0.000 2.641 128 G HA2 0.497 4.456 3.960 -0.001 0.000 0.278 128 G HA3 0.497 4.456 3.960 -0.001 0.000 0.278 128 G C -0.175 174.715 174.900 -0.016 0.000 0.655 128 G CA 1.310 46.404 45.100 -0.010 0.000 2.105 128 G HN 1.807 nan 8.290 nan 0.000 0.558 129 V N 1.610 121.522 119.914 -0.004 0.000 2.915 129 V HA 0.361 4.481 4.120 -0.001 0.000 0.273 129 V C -0.305 175.823 176.094 0.057 0.000 1.538 129 V CA -1.221 61.093 62.300 0.022 0.000 0.946 129 V CB 1.725 33.537 31.823 -0.019 0.000 1.183 129 V HN 0.720 nan 8.190 nan 0.000 0.446 130 R N 6.484 127.007 120.500 0.038 0.000 2.438 130 R HA 0.491 4.830 4.340 -0.001 0.000 0.287 130 R C -2.351 173.928 176.300 -0.035 0.000 1.077 130 R CA -0.989 55.115 56.100 0.006 0.000 1.034 130 R CB 1.248 31.535 30.300 -0.022 0.000 0.993 130 R HN 0.543 nan 8.270 nan 0.000 0.459 131 P HA -0.050 nan 4.420 nan 0.000 0.271 131 P C -1.185 175.996 177.300 -0.198 0.000 1.244 131 P CA 0.067 63.136 63.100 -0.051 0.000 0.793 131 P CB 0.259 31.976 31.700 0.029 0.000 0.984 132 Y N -0.074 120.162 120.300 -0.107 0.000 2.531 132 Y HA 0.312 4.862 4.550 -0.001 0.000 0.347 132 Y C 1.670 177.539 175.900 -0.052 0.000 1.024 132 Y CA 0.307 58.334 58.100 -0.122 0.000 1.306 132 Y CB -0.294 38.060 38.460 -0.177 0.000 1.149 132 Y HN 0.339 nan 8.280 nan 0.000 0.527 133 G N 3.549 112.394 108.800 0.074 0.000 3.101 133 G HA2 0.407 4.366 3.960 -0.001 0.000 0.272 133 G HA3 0.407 4.366 3.960 -0.001 0.000 0.272 133 G C -0.881 174.056 174.900 0.062 0.000 0.801 133 G CA -0.054 45.083 45.100 0.061 0.000 1.978 133 G HN 0.547 nan 8.290 nan 0.000 0.591 134 V N -0.271 119.682 119.914 0.066 0.000 3.167 134 V HA 0.820 4.940 4.120 -0.001 0.000 0.293 134 V C -1.144 174.961 176.094 0.018 0.000 1.379 134 V CA -0.652 61.668 62.300 0.034 0.000 1.019 134 V CB 2.107 33.947 31.823 0.028 0.000 1.115 134 V HN 0.343 nan 8.190 nan 0.000 0.442 135 S N 4.166 119.861 115.700 -0.009 0.000 2.570 135 S HA 1.014 5.484 4.470 -0.001 0.000 0.286 135 S C -1.385 173.171 174.600 -0.074 0.000 1.099 135 S CA -0.574 57.612 58.200 -0.022 0.000 0.913 135 S CB 1.627 64.818 63.200 -0.015 0.000 1.085 135 S HN 1.306 nan 8.310 nan 0.000 0.480 136 L N 0.318 121.474 121.223 -0.112 0.000 2.720 136 L HA 0.770 5.109 4.340 -0.001 0.000 0.261 136 L C -1.060 175.628 176.870 -0.303 0.000 1.046 136 L CA -1.023 53.673 54.840 -0.241 0.000 0.886 136 L CB 0.610 42.463 42.059 -0.344 0.000 1.493 136 L HN 0.749 nan 8.230 nan 0.000 0.407 137 I N -1.807 118.520 120.570 -0.406 0.000 2.582 137 I HA 0.768 4.937 4.170 -0.001 0.000 0.292 137 I C -1.563 174.290 176.117 -0.441 0.000 1.066 137 I CA -0.528 60.593 61.300 -0.299 0.000 1.053 137 I CB 2.203 40.105 38.000 -0.164 0.000 1.241 137 I HN 0.443 nan 8.210 nan 0.000 0.421 138 F N 4.211 124.227 119.950 0.110 0.000 2.443 138 F HA 0.859 5.385 4.527 -0.001 0.000 0.335 138 F C 0.451 176.349 175.800 0.164 0.000 1.104 138 F CA -0.551 57.525 58.000 0.127 0.000 1.013 138 F CB 2.090 41.179 39.000 0.147 0.000 1.136 138 F HN 0.726 nan 8.300 nan 0.000 0.470 139 A N 1.676 124.678 122.820 0.303 0.000 2.486 139 A HA 0.955 5.274 4.320 -0.001 0.000 0.300 139 A C -0.442 177.342 177.584 0.333 0.000 1.048 139 A CA -0.136 52.054 52.037 0.255 0.000 0.696 139 A CB 1.657 20.767 19.000 0.183 0.000 1.278 139 A HN 1.255 nan 8.150 nan 0.000 0.405 140 G N -0.151 108.787 108.800 0.229 0.000 2.313 140 G HA2 0.489 4.448 3.960 -0.001 0.000 0.296 140 G HA3 0.489 4.448 3.960 -0.001 0.000 0.296 140 G C -1.782 173.166 174.900 0.080 0.000 1.356 140 G CA -0.131 45.086 45.100 0.195 0.000 0.833 140 G HN 1.482 nan 8.290 nan 0.000 0.552 141 I N 1.568 122.176 120.570 0.064 0.000 2.406 141 I HA 0.562 4.732 4.170 -0.001 0.000 0.290 141 I C -1.092 175.077 176.117 0.088 0.000 0.999 141 I CA -0.658 60.669 61.300 0.044 0.000 1.124 141 I CB 1.408 39.406 38.000 -0.004 0.000 1.289 141 I HN 0.843 nan 8.210 nan 0.000 0.441 142 D N 5.357 125.790 120.400 0.057 0.000 2.666 142 D HA 0.140 4.780 4.640 -0.001 0.000 0.252 142 D C 0.486 176.789 176.300 0.005 0.000 1.143 142 D CA -0.239 53.778 54.000 0.028 0.000 1.096 142 D CB 0.576 41.396 40.800 0.032 0.000 1.260 142 D HN 0.464 nan 8.370 nan 0.000 0.633 143 Q N -0.670 119.121 119.800 -0.016 0.000 2.181 143 Q HA -0.030 4.310 4.340 -0.001 0.000 0.205 143 Q C 1.714 177.710 176.000 -0.007 0.000 0.980 143 Q CA 1.713 57.503 55.803 -0.021 0.000 0.862 143 Q CB -0.369 28.349 28.738 -0.034 0.000 0.905 143 Q HN 0.611 nan 8.270 nan 0.000 0.429 144 I N -1.308 119.264 120.570 0.003 0.000 2.716 144 I HA 0.169 4.338 4.170 -0.001 0.000 0.259 144 I C 1.197 177.317 176.117 0.006 0.000 1.172 144 I CA 0.576 61.881 61.300 0.009 0.000 1.478 144 I CB 0.021 38.035 38.000 0.022 0.000 1.104 144 I HN 0.332 nan 8.210 nan 0.000 0.439 145 G N 0.347 109.152 108.800 0.009 0.000 2.293 145 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.282 145 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.282 145 G C -3.094 171.801 174.900 -0.010 0.000 1.299 145 G CA -1.091 44.007 45.100 -0.005 0.000 1.018 145 G HN -0.212 nan 8.290 nan 0.000 0.478 146 P HA 0.415 nan 4.420 nan 0.000 0.267 146 P C -0.415 176.852 177.300 -0.054 0.000 1.205 146 P CA 0.275 63.329 63.100 -0.077 0.000 0.765 146 P CB 0.482 32.087 31.700 -0.158 0.000 0.828 147 R N 2.388 122.877 120.500 -0.019 0.000 2.725 147 R HA 0.714 5.053 4.340 -0.001 0.000 0.277 147 R C -1.396 174.870 176.300 -0.057 0.000 0.987 147 R CA -1.113 54.962 56.100 -0.041 0.000 0.901 147 R CB 1.957 32.336 30.300 0.132 0.000 1.207 147 R HN 0.297 nan 8.270 nan 0.000 0.463 148 L N 2.670 123.726 121.223 -0.279 0.000 2.406 148 L HA 0.588 4.927 4.340 -0.001 0.000 0.272 148 L C -1.812 174.825 176.870 -0.389 0.000 0.980 148 L CA -0.312 54.419 54.840 -0.182 0.000 0.831 148 L CB 1.287 43.277 42.059 -0.114 0.000 1.253 148 L HN 0.522 nan 8.230 nan 0.000 0.406 149 F N 2.754 122.816 119.950 0.187 0.000 2.603 149 F HA 0.669 5.195 4.527 -0.001 0.000 0.317 149 F C -0.416 175.502 175.800 0.198 0.000 1.066 149 F CA -0.621 57.525 58.000 0.244 0.000 0.941 149 F CB 2.079 41.230 39.000 0.251 0.000 1.291 149 F HN 0.584 nan 8.300 nan 0.000 0.472 150 D N 0.074 120.724 120.400 0.417 0.000 2.547 150 D HA 0.529 5.168 4.640 -0.001 0.000 0.231 150 D C -1.562 174.890 176.300 0.253 0.000 1.099 150 D CA -0.491 53.626 54.000 0.195 0.000 0.901 150 D CB 1.863 42.652 40.800 -0.018 0.000 1.478 150 D HN 0.638 nan 8.370 nan 0.000 0.471 151 C N 2.081 121.471 119.300 0.151 0.000 2.782 151 C HA 0.570 5.029 4.460 -0.001 0.000 0.328 151 C C -1.450 173.588 174.990 0.081 0.000 1.145 151 C CA -0.430 58.680 59.018 0.153 0.000 1.358 151 C CB 0.975 28.850 27.740 0.226 0.000 1.841 151 C HN 0.787 nan 8.230 nan 0.000 0.477 152 D N 4.135 124.582 120.400 0.078 0.000 2.442 152 D HA 0.467 5.106 4.640 -0.001 0.000 0.254 152 D C -2.289 174.044 176.300 0.056 0.000 1.069 152 D CA -1.740 52.293 54.000 0.055 0.000 1.017 152 D CB 0.843 41.676 40.800 0.056 0.000 1.172 152 D HN 0.194 nan 8.370 nan 0.000 0.561 153 P HA -0.023 nan 4.420 nan 0.000 0.223 153 P C 0.932 178.271 177.300 0.065 0.000 1.144 153 P CA 1.871 65.011 63.100 0.067 0.000 0.783 153 P CB 0.054 31.793 31.700 0.064 0.000 0.771 154 A N -1.057 121.793 122.820 0.050 0.000 2.167 154 A HA 0.352 4.672 4.320 -0.001 0.000 0.214 154 A C 1.792 179.405 177.584 0.049 0.000 1.151 154 A CA 1.068 53.129 52.037 0.041 0.000 0.735 154 A CB -1.154 17.862 19.000 0.028 0.000 0.802 154 A HN 0.255 nan 8.150 nan 0.000 0.467 155 G N -1.690 107.144 108.800 0.057 0.000 2.157 155 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.239 155 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.239 155 G C 0.327 175.262 174.900 0.058 0.000 0.982 155 G CA 0.317 45.450 45.100 0.056 0.000 0.650 155 G HN 0.638 nan 8.290 nan 0.000 0.527 156 T N 1.141 115.733 114.554 0.064 0.000 2.884 156 T HA 0.551 4.900 4.350 -0.001 0.000 0.298 156 T C 0.282 175.044 174.700 0.104 0.000 0.998 156 T CA 0.543 62.686 62.100 0.072 0.000 1.124 156 T CB 1.985 70.893 68.868 0.067 0.000 0.931 156 T HN 0.777 nan 8.240 nan 0.000 0.531 157 I N 2.598 123.236 120.570 0.113 0.000 2.582 157 I HA 0.569 4.738 4.170 -0.001 0.000 0.292 157 I C -1.572 174.667 176.117 0.204 0.000 1.066 157 I CA -0.876 60.528 61.300 0.172 0.000 1.053 157 I CB 1.905 39.974 38.000 0.114 0.000 1.241 157 I HN 0.639 nan 8.210 nan 0.000 0.421 158 N N 4.561 123.448 118.700 0.311 0.000 2.331 158 N HA 0.332 5.072 4.740 -0.001 0.000 0.280 158 N C -1.846 173.816 175.510 0.254 0.000 1.155 158 N CA -0.840 52.332 53.050 0.202 0.000 0.822 158 N CB 1.943 40.422 38.487 -0.014 0.000 1.619 158 N HN 0.587 nan 8.380 nan 0.000 0.476 159 E N 1.055 121.235 120.200 -0.034 0.000 2.216 159 E HA 0.355 4.704 4.350 -0.001 0.000 0.279 159 E C -1.244 175.138 176.600 -0.363 0.000 0.997 159 E CA -0.350 55.838 56.400 -0.353 0.000 0.817 159 E CB 0.709 30.084 29.700 -0.541 0.000 1.096 159 E HN 0.427 nan 8.360 nan 0.000 0.393 160 Y N 2.321 122.450 120.300 -0.285 0.000 2.650 160 Y HA 0.291 4.841 4.550 -0.001 0.000 0.331 160 Y C 0.866 176.635 175.900 -0.219 0.000 1.082 160 Y CA -0.897 57.082 58.100 -0.202 0.000 1.171 160 Y CB 1.150 39.510 38.460 -0.167 0.000 1.326 160 Y HN 0.494 nan 8.280 nan 0.000 0.513 161 K N 0.500 120.880 120.400 -0.033 0.000 2.335 161 K HA 0.650 4.969 4.320 -0.001 0.000 0.195 161 K C -0.857 175.568 176.600 -0.292 0.000 1.058 161 K CA 0.720 56.928 56.287 -0.132 0.000 0.988 161 K CB 0.679 33.100 32.500 -0.131 0.000 0.880 161 K HN 0.672 nan 8.250 nan 0.000 0.513 162 A N -0.989 121.672 122.820 -0.265 0.000 2.590 162 A HA 0.542 4.861 4.320 -0.001 0.000 0.296 162 A C -0.898 176.563 177.584 -0.205 0.000 1.050 162 A CA -0.255 51.590 52.037 -0.321 0.000 0.697 162 A CB 1.072 19.665 19.000 -0.678 0.000 1.277 162 A HN 0.017 nan 8.150 nan 0.000 0.411 163 T N -0.926 113.473 114.554 -0.258 0.000 2.686 163 T HA 0.861 5.210 4.350 -0.001 0.000 0.308 163 T C -1.181 173.352 174.700 -0.278 0.000 1.667 163 T CA 0.680 62.567 62.100 -0.355 0.000 0.987 163 T CB 1.062 69.366 68.868 -0.940 0.000 1.652 163 T HN 2.599 nan 8.240 nan 0.000 0.496 164 A N 0.759 123.422 122.820 -0.261 0.000 2.583 164 A HA 0.981 5.300 4.320 -0.001 0.000 0.289 164 A C -1.697 175.785 177.584 -0.170 0.000 1.151 164 A CA -0.601 51.326 52.037 -0.182 0.000 0.695 164 A CB 1.546 20.472 19.000 -0.124 0.000 1.290 164 A HN 1.131 nan 8.150 nan 0.000 0.419 165 I N -2.181 118.315 120.570 -0.124 0.000 3.021 165 I HA 0.675 4.844 4.170 -0.001 0.000 0.305 165 I C 0.377 176.452 176.117 -0.070 0.000 1.434 165 I CA 1.226 62.468 61.300 -0.097 0.000 0.969 165 I CB 1.868 39.800 38.000 -0.114 0.000 1.328 165 I HN 2.312 nan 8.210 nan 0.000 0.486 166 G N 2.154 110.924 108.800 -0.050 0.000 2.445 166 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.212 166 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.212 166 G C 0.429 175.315 174.900 -0.023 0.000 1.217 166 G CA 0.480 45.558 45.100 -0.036 0.000 1.002 166 G HN 1.114 nan 8.290 nan 0.000 0.574 167 S N -0.132 115.557 115.700 -0.019 0.000 2.361 167 S HA 0.107 4.576 4.470 -0.001 0.000 0.214 167 S C 2.229 176.825 174.600 -0.007 0.000 1.034 167 S CA 2.402 60.596 58.200 -0.010 0.000 1.025 167 S CB -0.992 62.203 63.200 -0.009 0.000 0.996 167 S HN 2.083 nan 8.310 nan 0.000 0.422 168 G N 1.331 110.124 108.800 -0.011 0.000 3.414 168 G HA2 0.114 4.073 3.960 -0.001 0.000 0.258 168 G HA3 0.114 4.073 3.960 -0.001 0.000 0.258 168 G C 0.827 175.722 174.900 -0.009 0.000 1.348 168 G CA -0.101 44.996 45.100 -0.005 0.000 1.319 168 G HN 0.586 nan 8.290 nan 0.000 0.555 169 K N 0.536 120.928 120.400 -0.014 0.000 1.978 169 K HA -0.141 4.179 4.320 -0.001 0.000 0.214 169 K C 1.829 178.428 176.600 -0.002 0.000 1.049 169 K CA 1.670 57.944 56.287 -0.021 0.000 0.939 169 K CB -0.161 32.324 32.500 -0.025 0.000 0.721 169 K HN 0.225 nan 8.250 nan 0.000 0.441 170 D N 0.447 120.853 120.400 0.011 0.000 2.157 170 D HA -0.253 4.387 4.640 -0.001 0.000 0.191 170 D C 1.803 178.125 176.300 0.037 0.000 1.004 170 D CA 1.655 55.670 54.000 0.025 0.000 0.854 170 D CB -0.180 40.636 40.800 0.026 0.000 0.936 170 D HN 0.449 nan 8.370 nan 0.000 0.446 171 A N 1.098 123.941 122.820 0.037 0.000 1.828 171 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 171 A C 2.483 180.119 177.584 0.086 0.000 1.203 171 A CA 1.659 53.731 52.037 0.059 0.000 0.614 171 A CB -1.163 17.868 19.000 0.051 0.000 0.844 171 A HN 0.164 nan 8.150 nan 0.000 0.445 172 V N -0.396 119.549 119.914 0.053 0.000 2.324 172 V HA -0.214 3.906 4.120 -0.001 0.000 0.250 172 V C 2.393 178.519 176.094 0.053 0.000 1.060 172 V CA 2.593 64.914 62.300 0.036 0.000 1.042 172 V CB -0.417 31.382 31.823 -0.041 0.000 0.650 172 V HN 0.384 nan 8.190 nan 0.000 0.450 173 V N -0.153 119.779 119.914 0.031 0.000 2.332 173 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 173 V C 2.627 178.774 176.094 0.087 0.000 1.055 173 V CA 2.859 65.178 62.300 0.032 0.000 1.038 173 V CB -0.294 31.537 31.823 0.013 0.000 0.651 173 V HN 0.745 nan 8.190 nan 0.000 0.450 174 S N -0.209 115.553 115.700 0.103 0.000 2.368 174 S HA -0.155 4.314 4.470 -0.001 0.000 0.224 174 S C 1.696 176.401 174.600 0.176 0.000 1.029 174 S CA 1.683 59.950 58.200 0.111 0.000 0.988 174 S CB -0.516 62.732 63.200 0.080 0.000 0.838 174 S HN 0.716 nan 8.310 nan 0.000 0.462 175 F N 2.922 122.888 119.950 0.026 0.000 2.069 175 F HA -0.132 4.394 4.527 -0.001 0.000 0.298 175 F C 1.813 177.647 175.800 0.056 0.000 1.113 175 F CA 1.128 59.149 58.000 0.035 0.000 1.214 175 F CB -0.722 38.295 39.000 0.028 0.000 0.978 175 F HN 0.071 nan 8.300 nan 0.000 0.474 176 L N 0.568 122.052 121.223 0.435 0.000 1.994 176 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 176 L C 2.485 179.514 176.870 0.266 0.000 1.071 176 L CA 2.148 57.176 54.840 0.312 0.000 0.745 176 L CB -1.939 40.187 42.059 0.111 0.000 0.892 176 L HN 0.238 nan 8.230 nan 0.000 0.431 177 E N 0.075 120.379 120.200 0.174 0.000 2.208 177 E HA -0.272 4.077 4.350 -0.001 0.000 0.202 177 E C 2.344 179.026 176.600 0.136 0.000 1.014 177 E CA 1.836 58.313 56.400 0.129 0.000 0.819 177 E CB -0.039 29.717 29.700 0.093 0.000 0.735 177 E HN 0.391 nan 8.360 nan 0.000 0.469 178 R N -0.204 120.382 120.500 0.144 0.000 2.051 178 R HA 0.084 4.423 4.340 -0.001 0.000 0.218 178 R C 1.376 177.746 176.300 0.116 0.000 1.188 178 R CA 1.026 57.180 56.100 0.090 0.000 0.992 178 R CB -0.043 30.264 30.300 0.011 0.000 0.883 178 R HN 0.090 nan 8.270 nan 0.000 0.444 179 E N 0.274 120.581 120.200 0.177 0.000 2.403 179 E HA -0.051 4.299 4.350 -0.001 0.000 0.188 179 E C -0.922 175.828 176.600 0.251 0.000 1.056 179 E CA -0.317 56.204 56.400 0.201 0.000 0.892 179 E CB 0.237 30.076 29.700 0.233 0.000 1.049 179 E HN 0.241 nan 8.360 nan 0.000 0.465 180 Y N 2.017 122.405 120.300 0.146 0.000 2.465 180 Y HA 0.120 4.669 4.550 -0.001 0.000 0.331 180 Y C -0.200 175.748 175.900 0.080 0.000 1.102 180 Y CA -0.421 57.743 58.100 0.107 0.000 1.358 180 Y CB 0.456 38.968 38.460 0.087 0.000 1.213 180 Y HN -0.313 nan 8.280 nan 0.000 0.525 181 K N 5.600 125.574 120.400 -0.709 0.000 2.316 181 K HA 0.181 4.500 4.320 -0.001 0.000 0.267 181 K C 0.653 176.769 176.600 -0.806 0.000 1.025 181 K CA -0.395 55.564 56.287 -0.547 0.000 0.896 181 K CB 1.014 33.364 32.500 -0.250 0.000 1.124 181 K HN 0.825 nan 8.250 nan 0.000 0.451 182 E N 3.344 123.229 120.200 -0.524 0.000 2.223 182 E HA -0.324 4.025 4.350 -0.001 0.000 0.249 182 E C -0.378 176.155 176.600 -0.112 0.000 1.008 182 E CA 2.329 58.595 56.400 -0.224 0.000 0.975 182 E CB -0.178 29.494 29.700 -0.046 0.000 0.901 182 E HN 0.732 nan 8.360 nan 0.000 0.537 183 N N -0.217 118.452 118.700 -0.051 0.000 2.758 183 N HA 0.173 4.912 4.740 -0.001 0.000 0.293 183 N C -1.163 174.361 175.510 0.024 0.000 1.273 183 N CA -0.469 52.593 53.050 0.021 0.000 1.022 183 N CB 0.206 38.711 38.487 0.031 0.000 1.334 183 N HN 0.108 nan 8.380 nan 0.000 0.519 184 L N 1.550 122.766 121.223 -0.010 0.000 2.534 184 L HA 0.222 4.561 4.340 -0.001 0.000 0.271 184 L C -2.225 174.656 176.870 0.017 0.000 1.178 184 L CA -1.691 53.139 54.840 -0.018 0.000 0.907 184 L CB 0.205 42.226 42.059 -0.063 0.000 1.164 184 L HN 0.115 nan 8.230 nan 0.000 0.482 185 P HA 0.027 nan 4.420 nan 0.000 0.268 185 P C 0.470 177.615 177.300 -0.259 0.000 1.205 185 P CA -0.093 62.967 63.100 -0.067 0.000 0.771 185 P CB 0.586 32.266 31.700 -0.034 0.000 0.858 186 E N 3.493 123.363 120.200 -0.550 0.000 2.170 186 E HA -0.403 3.947 4.350 -0.001 0.000 0.229 186 E C 1.662 178.018 176.600 -0.406 0.000 1.074 186 E CA 2.187 58.050 56.400 -0.895 0.000 0.930 186 E CB -0.149 29.144 29.700 -0.679 0.000 0.806 186 E HN 0.332 nan 8.360 nan 0.000 0.478 187 K N 0.037 120.348 120.400 -0.149 0.000 2.044 187 K HA -0.238 4.081 4.320 -0.001 0.000 0.210 187 K C 2.084 178.712 176.600 0.047 0.000 1.049 187 K CA 2.123 58.442 56.287 0.054 0.000 0.927 187 K CB -0.063 32.500 32.500 0.105 0.000 0.713 187 K HN 0.262 nan 8.250 nan 0.000 0.443 188 E N -0.423 119.762 120.200 -0.024 0.000 2.152 188 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 188 E C 1.968 178.544 176.600 -0.041 0.000 0.983 188 E CA 0.744 57.138 56.400 -0.009 0.000 0.818 188 E CB -0.034 29.655 29.700 -0.017 0.000 0.758 188 E HN 0.408 nan 8.360 nan 0.000 0.467 189 A N 1.388 124.138 122.820 -0.117 0.000 1.877 189 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 189 A C 2.468 179.987 177.584 -0.108 0.000 1.186 189 A CA 1.453 53.433 52.037 -0.096 0.000 0.620 189 A CB -0.936 17.971 19.000 -0.154 0.000 0.822 189 A HN 0.224 nan 8.150 nan 0.000 0.443 190 V N -0.115 119.675 119.914 -0.208 0.000 2.392 190 V HA -0.215 3.905 4.120 -0.001 0.000 0.249 190 V C 2.313 178.303 176.094 -0.174 0.000 1.059 190 V CA 3.242 65.373 62.300 -0.283 0.000 1.051 190 V CB -1.134 30.354 31.823 -0.558 0.000 0.658 190 V HN 0.604 nan 8.190 nan 0.000 0.455 191 T N 1.384 115.913 114.554 -0.043 0.000 2.614 191 T HA -0.203 4.146 4.350 -0.001 0.000 0.263 191 T C 1.833 176.528 174.700 -0.008 0.000 1.055 191 T CA 2.126 64.259 62.100 0.055 0.000 1.162 191 T CB -0.623 68.316 68.868 0.119 0.000 0.863 191 T HN 0.481 nan 8.240 nan 0.000 0.414 192 L N 1.604 122.821 121.223 -0.009 0.000 2.064 192 L HA -0.098 4.242 4.340 -0.001 0.000 0.216 192 L C 2.390 179.164 176.870 -0.161 0.000 1.077 192 L CA 2.378 57.201 54.840 -0.029 0.000 0.766 192 L CB -1.308 40.765 42.059 0.023 0.000 0.890 192 L HN 0.317 nan 8.230 nan 0.000 0.435 193 G N -0.380 108.345 108.800 -0.125 0.000 2.484 193 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.215 193 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.215 193 G C 1.719 176.499 174.900 -0.200 0.000 1.219 193 G CA 0.937 45.936 45.100 -0.167 0.000 0.791 193 G HN 0.528 nan 8.290 nan 0.000 0.550 194 I N 0.344 120.827 120.570 -0.146 0.000 2.315 194 I HA -0.173 3.997 4.170 -0.001 0.000 0.251 194 I C 2.683 178.738 176.117 -0.103 0.000 1.125 194 I CA 1.877 63.112 61.300 -0.108 0.000 1.392 194 I CB -0.109 37.860 38.000 -0.051 0.000 1.065 194 I HN 0.218 nan 8.210 nan 0.000 0.424 195 K N 0.846 121.175 120.400 -0.117 0.000 2.001 195 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 195 K C 2.141 178.582 176.600 -0.265 0.000 1.048 195 K CA 1.455 57.694 56.287 -0.081 0.000 0.932 195 K CB -0.217 32.294 32.500 0.019 0.000 0.715 195 K HN 0.413 nan 8.250 nan 0.000 0.437 196 A N 1.446 123.826 122.820 -0.732 0.000 1.883 196 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 196 A C 2.078 179.449 177.584 -0.354 0.000 1.186 196 A CA 1.601 52.995 52.037 -1.072 0.000 0.624 196 A CB -0.720 17.649 19.000 -1.052 0.000 0.822 196 A HN 0.424 nan 8.150 nan 0.000 0.444 197 L N -0.330 120.752 121.223 -0.236 0.000 2.046 197 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 197 L C 2.169 179.002 176.870 -0.061 0.000 1.077 197 L CA 2.524 57.291 54.840 -0.122 0.000 0.747 197 L CB -0.591 41.403 42.059 -0.109 0.000 0.896 197 L HN 0.418 nan 8.230 nan 0.000 0.432 198 K N -0.412 119.959 120.400 -0.048 0.000 1.965 198 K HA -0.227 4.092 4.320 -0.001 0.000 0.218 198 K C 2.217 178.840 176.600 0.038 0.000 1.048 198 K CA 2.336 58.625 56.287 0.004 0.000 0.960 198 K CB -0.418 32.096 32.500 0.023 0.000 0.732 198 K HN 0.616 nan 8.250 nan 0.000 0.444 199 S N 0.581 116.337 115.700 0.093 0.000 2.407 199 S HA -0.331 4.139 4.470 -0.001 0.000 0.244 199 S C 2.111 176.770 174.600 0.098 0.000 1.077 199 S CA 2.199 60.486 58.200 0.144 0.000 1.159 199 S CB -1.245 62.147 63.200 0.321 0.000 1.045 199 S HN 0.461 nan 8.310 nan 0.000 0.438 200 S N 1.470 117.221 115.700 0.085 0.000 2.523 200 S HA -0.077 4.393 4.470 -0.001 0.000 0.226 200 S C 1.817 176.436 174.600 0.031 0.000 1.062 200 S CA 1.390 59.622 58.200 0.054 0.000 1.207 200 S CB -0.850 62.365 63.200 0.025 0.000 1.151 200 S HN 0.471 nan 8.310 nan 0.000 0.408 201 L N 1.382 122.613 121.223 0.013 0.000 2.353 201 L HA 0.045 4.385 4.340 -0.001 0.000 0.220 201 L C 1.086 177.964 176.870 0.013 0.000 1.133 201 L CA 1.574 56.419 54.840 0.008 0.000 0.798 201 L CB -1.535 40.521 42.059 -0.005 0.000 0.922 201 L HN 0.402 nan 8.230 nan 0.000 0.445 202 E N 0.274 120.486 120.200 0.020 0.000 2.441 202 E HA -0.111 4.239 4.350 -0.001 0.000 0.210 202 E C 1.567 178.181 176.600 0.024 0.000 1.306 202 E CA 0.002 56.415 56.400 0.023 0.000 1.307 202 E CB -0.426 29.291 29.700 0.028 0.000 1.297 202 E HN 0.338 nan 8.360 nan 0.000 0.440 203 E N -0.299 119.913 120.200 0.020 0.000 2.152 203 E HA -0.063 4.287 4.350 -0.001 0.000 0.192 203 E C 1.076 177.685 176.600 0.015 0.000 0.983 203 E CA 0.782 57.193 56.400 0.019 0.000 0.818 203 E CB 0.031 29.741 29.700 0.016 0.000 0.758 203 E HN 0.303 nan 8.360 nan 0.000 0.467 204 G N 1.070 109.878 108.800 0.013 0.000 3.496 204 G HA2 0.029 3.988 3.960 -0.001 0.000 0.273 204 G HA3 0.029 3.988 3.960 -0.001 0.000 0.273 204 G C 0.570 175.477 174.900 0.011 0.000 1.279 204 G CA 0.525 45.632 45.100 0.010 0.000 1.041 204 G HN 0.279 nan 8.290 nan 0.000 0.539 205 E N 0.482 120.691 120.200 0.014 0.000 4.217 205 E HA -0.356 3.993 4.350 -0.001 0.000 0.199 205 E C 0.656 177.265 176.600 0.015 0.000 1.296 205 E CA 2.110 58.519 56.400 0.016 0.000 2.222 205 E CB -1.383 28.325 29.700 0.014 0.000 1.890 205 E HN 0.538 nan 8.360 nan 0.000 0.299 206 E N 0.350 120.557 120.200 0.012 0.000 2.415 206 E HA 0.076 4.425 4.350 -0.001 0.000 0.260 206 E C 0.978 177.584 176.600 0.010 0.000 1.016 206 E CA 0.390 56.797 56.400 0.012 0.000 0.924 206 E CB 0.255 29.961 29.700 0.010 0.000 0.961 206 E HN 0.400 nan 8.360 nan 0.000 0.459 207 L N 5.211 126.441 121.223 0.012 0.000 2.395 207 L HA 0.027 4.366 4.340 -0.001 0.000 0.218 207 L C 0.759 177.632 176.870 0.005 0.000 1.130 207 L CA 1.239 56.084 54.840 0.008 0.000 0.826 207 L CB -0.809 41.257 42.059 0.011 0.000 0.941 207 L HN 0.761 nan 8.230 nan 0.000 0.451 208 K N -0.637 119.768 120.400 0.009 0.000 1.860 208 K HA -0.247 4.072 4.320 -0.001 0.000 0.320 208 K C -0.213 176.394 176.600 0.012 0.000 1.716 208 K CA 1.659 57.951 56.287 0.008 0.000 0.609 208 K CB -1.786 30.716 32.500 0.003 0.000 0.915 208 K HN 0.375 nan 8.250 nan 0.000 0.766 209 A N 1.726 124.552 122.820 0.009 0.000 2.316 209 A HA 0.581 4.900 4.320 -0.001 0.000 0.324 209 A C -2.523 175.063 177.584 0.003 0.000 1.375 209 A CA -1.201 50.845 52.037 0.014 0.000 0.882 209 A CB 0.848 19.857 19.000 0.016 0.000 1.152 209 A HN 0.283 nan 8.150 nan 0.000 0.512 210 P HA 0.249 nan 4.420 nan 0.000 0.274 210 P C -0.385 176.897 177.300 -0.029 0.000 1.237 210 P CA -0.227 62.858 63.100 -0.026 0.000 0.793 210 P CB 0.741 32.418 31.700 -0.039 0.000 0.977 211 E N 1.790 121.961 120.200 -0.049 0.000 2.145 211 E HA 0.524 4.873 4.350 -0.001 0.000 0.270 211 E C -1.196 175.346 176.600 -0.096 0.000 0.906 211 E CA -0.641 55.730 56.400 -0.049 0.000 0.761 211 E CB 0.608 30.283 29.700 -0.043 0.000 1.116 211 E HN 0.358 nan 8.360 nan 0.000 0.408 212 I N 2.798 123.293 120.570 -0.124 0.000 2.686 212 I HA 0.777 4.947 4.170 -0.001 0.000 0.295 212 I C -1.782 174.191 176.117 -0.240 0.000 1.114 212 I CA -0.501 60.640 61.300 -0.266 0.000 1.038 212 I CB 1.708 39.406 38.000 -0.503 0.000 1.238 212 I HN 0.645 nan 8.210 nan 0.000 0.420 213 A N 4.524 127.234 122.820 -0.184 0.000 2.587 213 A HA 0.899 5.218 4.320 -0.001 0.000 0.293 213 A C -1.200 176.481 177.584 0.161 0.000 1.087 213 A CA -0.166 51.909 52.037 0.064 0.000 0.692 213 A CB 1.908 20.962 19.000 0.091 0.000 1.291 213 A HN 0.910 nan 8.150 nan 0.000 0.407 214 S N 0.049 115.965 115.700 0.361 0.000 2.588 214 S HA 0.817 5.287 4.470 -0.001 0.000 0.269 214 S C -0.996 173.643 174.600 0.065 0.000 1.157 214 S CA -0.505 57.865 58.200 0.283 0.000 0.824 214 S CB 1.199 64.590 63.200 0.318 0.000 1.126 214 S HN 1.749 nan 8.310 nan 0.000 0.464 215 I N 0.705 121.123 120.570 -0.253 0.000 2.894 215 I HA 0.750 4.920 4.170 -0.001 0.000 0.302 215 I C -1.350 174.638 176.117 -0.215 0.000 1.188 215 I CA -0.188 60.850 61.300 -0.436 0.000 1.014 215 I CB 2.342 39.666 38.000 -1.127 0.000 1.242 215 I HN 0.943 nan 8.210 nan 0.000 0.430 216 T N 4.900 119.374 114.554 -0.132 0.000 2.893 216 T HA 0.344 4.693 4.350 -0.001 0.000 0.293 216 T C -0.855 173.805 174.700 -0.066 0.000 1.027 216 T CA -0.357 61.705 62.100 -0.063 0.000 0.988 216 T CB 1.576 70.488 68.868 0.072 0.000 1.043 216 T HN 0.514 nan 8.240 nan 0.000 0.461 217 V N 4.960 124.840 119.914 -0.056 0.000 2.790 217 V HA 0.354 4.473 4.120 -0.001 0.000 0.304 217 V C 1.633 177.733 176.094 0.011 0.000 1.142 217 V CA 2.667 64.957 62.300 -0.017 0.000 1.282 217 V CB 0.276 32.090 31.823 -0.015 0.000 0.877 217 V HN 1.561 nan 8.190 nan 0.000 0.504 218 G N 4.451 113.276 108.800 0.042 0.000 2.254 218 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.225 218 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.225 218 G C 0.069 175.003 174.900 0.057 0.000 1.003 218 G CA 0.320 45.450 45.100 0.051 0.000 0.622 218 G HN 1.426 nan 8.290 nan 0.000 0.507 219 N N -0.532 118.174 118.700 0.009 0.000 3.204 219 N HA 0.470 5.210 4.740 -0.001 0.000 0.285 219 N C -0.598 174.741 175.510 -0.285 0.000 1.536 219 N CA -0.892 52.116 53.050 -0.069 0.000 0.832 219 N CB 0.858 39.312 38.487 -0.055 0.000 1.645 219 N HN 0.280 nan 8.380 nan 0.000 0.586 220 K N -0.609 119.555 120.400 -0.392 0.000 2.120 220 K HA 0.199 4.518 4.320 -0.001 0.000 0.245 220 K C -0.567 175.885 176.600 -0.245 0.000 1.024 220 K CA -0.314 55.651 56.287 -0.538 0.000 0.906 220 K CB 0.325 32.587 32.500 -0.397 0.000 1.051 220 K HN 0.349 nan 8.250 nan 0.000 0.491 221 Y N 1.006 121.184 120.300 -0.203 0.000 2.480 221 Y HA 0.009 4.558 4.550 -0.001 0.000 0.338 221 Y C 0.558 176.444 175.900 -0.024 0.000 1.220 221 Y CA 0.526 58.585 58.100 -0.068 0.000 1.430 221 Y CB 0.675 39.113 38.460 -0.036 0.000 1.311 221 Y HN 0.387 nan 8.280 nan 0.000 0.575 222 R N 4.909 125.569 120.500 0.266 0.000 2.476 222 R HA 0.491 4.830 4.340 -0.001 0.000 0.305 222 R C -1.739 174.729 176.300 0.281 0.000 0.965 222 R CA -0.481 55.735 56.100 0.194 0.000 0.867 222 R CB 0.568 30.938 30.300 0.117 0.000 1.176 222 R HN 0.737 nan 8.270 nan 0.000 0.447 223 I N 5.138 125.826 120.570 0.197 0.000 2.325 223 I HA 0.184 4.353 4.170 -0.001 0.000 0.291 223 I C -0.376 175.890 176.117 0.249 0.000 1.019 223 I CA -0.808 60.614 61.300 0.203 0.000 1.302 223 I CB 0.692 38.749 38.000 0.096 0.000 1.401 223 I HN 0.530 nan 8.210 nan 0.000 0.485 224 Y N 5.260 125.574 120.300 0.023 0.000 2.526 224 Y HA -0.011 4.538 4.550 -0.001 0.000 0.330 224 Y C 0.966 176.883 175.900 0.029 0.000 1.156 224 Y CA -0.828 57.286 58.100 0.025 0.000 1.419 224 Y CB 0.070 38.530 38.460 0.001 0.000 1.250 224 Y HN 0.529 nan 8.280 nan 0.000 0.540 225 D N 2.608 123.079 120.400 0.119 0.000 2.313 225 D HA 0.020 4.659 4.640 -0.001 0.000 0.247 225 D C 0.879 177.241 176.300 0.103 0.000 1.094 225 D CA -0.449 53.601 54.000 0.083 0.000 0.925 225 D CB 1.055 41.877 40.800 0.036 0.000 1.188 225 D HN 0.741 nan 8.370 nan 0.000 0.430 226 Q N 0.531 120.376 119.800 0.075 0.000 2.124 226 Q HA -0.329 4.010 4.340 -0.001 0.000 0.215 226 Q C 1.249 177.297 176.000 0.080 0.000 1.015 226 Q CA 2.408 58.253 55.803 0.070 0.000 0.890 226 Q CB 0.073 28.838 28.738 0.045 0.000 0.966 226 Q HN 0.527 nan 8.270 nan 0.000 0.412 227 E N 0.341 120.579 120.200 0.064 0.000 2.072 227 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 227 E C 1.710 178.363 176.600 0.089 0.000 0.985 227 E CA 1.410 57.844 56.400 0.056 0.000 0.801 227 E CB -0.213 29.504 29.700 0.028 0.000 0.750 227 E HN 0.506 nan 8.360 nan 0.000 0.452 228 E N 0.334 120.603 120.200 0.115 0.000 2.058 228 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 228 E C 2.053 178.916 176.600 0.438 0.000 0.997 228 E CA 1.342 57.863 56.400 0.201 0.000 0.801 228 E CB -0.062 29.704 29.700 0.111 0.000 0.746 228 E HN 0.162 nan 8.360 nan 0.000 0.450 229 V N 1.000 121.144 119.914 0.383 0.000 2.358 229 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 229 V C 2.323 178.610 176.094 0.322 0.000 1.047 229 V CA 2.343 64.877 62.300 0.390 0.000 1.035 229 V CB -0.392 31.549 31.823 0.197 0.000 0.658 229 V HN 0.252 nan 8.190 nan 0.000 0.452 230 K N -0.116 120.396 120.400 0.187 0.000 2.281 230 K HA -0.255 4.065 4.320 -0.001 0.000 0.203 230 K C 2.221 178.870 176.600 0.081 0.000 1.046 230 K CA 1.797 58.151 56.287 0.111 0.000 0.938 230 K CB -0.200 32.339 32.500 0.066 0.000 0.737 230 K HN 0.550 nan 8.250 nan 0.000 0.458 231 K N -0.352 120.089 120.400 0.069 0.000 2.097 231 K HA -0.117 4.203 4.320 -0.001 0.000 0.205 231 K C 1.329 177.780 176.600 -0.247 0.000 1.050 231 K CA 1.293 57.498 56.287 -0.136 0.000 0.938 231 K CB 0.008 32.341 32.500 -0.279 0.000 0.718 231 K HN 0.080 nan 8.250 nan 0.000 0.442 232 F N 0.599 120.570 119.950 0.036 0.000 2.569 232 F HA 0.101 4.627 4.527 -0.001 0.000 0.295 232 F C 1.079 176.886 175.800 0.011 0.000 1.115 232 F CA -0.502 57.512 58.000 0.023 0.000 1.450 232 F CB -0.199 38.818 39.000 0.028 0.000 1.107 232 F HN -0.004 nan 8.300 nan 0.000 0.563 233 L N 0.000 121.336 121.223 0.189 0.000 2.949 233 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 233 L CA 0.000 54.903 54.840 0.106 0.000 0.813 233 L CB 0.000 42.111 42.059 0.088 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502