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_E 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 0.000 177.321 177.584 -0.438 0.000 1.274 7 A CA 0.000 51.823 52.037 -0.357 0.000 0.836 7 A CB 0.000 18.676 19.000 -0.540 0.000 0.831 8 Y N 1.999 122.262 120.300 -0.062 0.000 2.457 8 Y HA 0.203 4.752 4.550 -0.001 0.000 0.263 8 Y C 1.044 176.854 175.900 -0.150 0.000 1.164 8 Y CA 0.492 58.568 58.100 -0.041 0.000 1.274 8 Y CB 0.614 39.105 38.460 0.051 0.000 1.097 8 Y HN 0.488 nan 8.280 nan 0.000 0.523 9 D N -1.227 119.107 120.400 -0.109 0.000 2.593 9 D HA 0.091 4.730 4.640 -0.001 0.000 0.241 9 D C 1.168 177.579 176.300 0.186 0.000 1.257 9 D CA 0.001 53.952 54.000 -0.081 0.000 0.828 9 D CB 0.177 40.884 40.800 -0.155 0.000 1.049 9 D HN 0.071 nan 8.370 nan 0.000 0.490 10 R N 0.180 120.742 120.500 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 0.111 56.267 56.100 0.093 0.000 1.042 10 R CB 0.792 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 0.648 123.530 122.820 0.104 0.000 2.393 11 A HA 0.479 4.798 4.320 -0.001 0.000 0.306 11 A C 0.257 177.884 177.584 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 0.055 nan 8.150 nan 0.000 0.424 12 I N 1.548 122.144 120.570 0.044 0.000 3.251 12 I HA 0.005 4.174 4.170 -0.001 0.000 0.277 12 I C 1.176 177.268 176.117 -0.041 0.000 1.268 12 I CA 1.129 62.430 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 0.628 nan 8.210 nan 0.000 0.464 13 T N -0.323 114.213 114.554 -0.030 0.000 2.814 13 T HA 0.551 4.900 4.350 -0.001 0.000 0.297 13 T C -0.235 174.408 174.700 -0.096 0.000 0.956 13 T CA -0.452 61.606 62.100 -0.069 0.000 1.123 13 T CB 0.713 69.561 68.868 -0.035 0.000 0.902 13 T HN 0.068 nan 8.240 nan 0.000 0.528 14 V N 2.484 122.272 119.914 -0.210 0.000 2.913 14 V HA -0.073 4.047 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 -1.088 61.136 62.300 -0.126 0.000 1.956 14 V CB -1.349 30.474 31.823 0.000 0.000 2.454 14 V HN 0.896 nan 8.190 nan 0.000 0.485 15 F N 3.701 123.647 119.950 -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 0.631 58.606 58.000 -0.041 0.000 1.196 15 F CB 1.635 40.602 39.000 -0.055 0.000 1.163 15 F HN 0.715 nan 8.300 nan 0.000 0.547 16 S N 2.643 118.437 115.700 0.157 0.000 2.632 16 S HA 0.311 4.780 4.470 -0.001 0.000 0.267 16 S C -2.030 172.550 174.600 -0.033 0.000 1.276 16 S CA -1.212 57.047 58.200 0.099 0.000 0.998 16 S CB 1.123 64.405 63.200 0.136 0.000 0.953 16 S HN 0.386 nan 8.310 nan 0.000 0.547 17 P HA -0.081 nan 4.420 nan 0.000 0.224 17 P C 0.394 177.618 177.300 -0.126 0.000 1.142 17 P CA 1.101 64.086 63.100 -0.192 0.000 0.778 17 P CB -0.112 31.375 31.700 -0.356 0.000 0.764 18 D N -2.984 117.352 120.400 -0.107 0.000 2.395 18 D HA 0.151 4.790 4.640 -0.001 0.000 0.213 18 D C 0.905 177.146 176.300 -0.099 0.000 1.110 18 D CA 0.103 54.051 54.000 -0.087 0.000 0.835 18 D CB -0.225 40.540 40.800 -0.058 0.000 0.965 18 D HN 0.101 nan 8.370 nan 0.000 0.505 19 G N 1.368 110.111 108.800 -0.095 0.000 2.248 19 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.252 19 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.252 19 G C -0.217 174.672 174.900 -0.019 0.000 1.085 19 G CA -0.407 44.636 45.100 -0.095 0.000 0.845 19 G HN 0.384 nan 8.290 nan 0.000 0.494 20 R N -1.057 119.402 120.500 -0.068 0.000 2.673 20 R HA 0.553 4.893 4.340 -0.001 0.000 0.281 20 R C -0.471 175.633 176.300 -0.327 0.000 0.991 20 R CA -1.156 54.799 56.100 -0.242 0.000 0.896 20 R CB 1.245 31.219 30.300 -0.545 0.000 1.201 20 R HN 0.045 nan 8.270 nan 0.000 0.457 21 L N 4.079 125.127 121.223 -0.291 0.000 2.358 21 L HA 0.196 4.535 4.340 -0.001 0.000 0.274 21 L C 0.733 177.399 176.870 -0.341 0.000 1.136 21 L CA 0.102 54.763 54.840 -0.298 0.000 0.970 21 L CB -0.717 41.190 42.059 -0.253 0.000 1.314 21 L HN 0.721 nan 8.230 nan 0.000 0.427 22 F N 0.401 120.206 119.950 -0.242 0.000 2.154 22 F HA -0.256 4.270 4.527 -0.001 0.000 0.301 22 F C 2.346 177.688 175.800 -0.765 0.000 1.087 22 F CA 1.360 59.057 58.000 -0.505 0.000 1.274 22 F CB -0.150 38.563 39.000 -0.478 0.000 1.009 22 F HN 0.512 nan 8.300 nan 0.000 0.485 23 Q N -0.091 119.544 119.800 -0.276 0.000 2.096 23 Q HA -0.173 4.166 4.340 -0.001 0.000 0.204 23 Q C 2.684 178.623 176.000 -0.102 0.000 0.982 23 Q CA 1.406 57.107 55.803 -0.169 0.000 0.850 23 Q CB -1.105 27.604 28.738 -0.049 0.000 0.901 23 Q HN 0.361 nan 8.270 nan 0.000 0.422 24 V N 1.298 121.146 119.914 -0.110 0.000 2.515 24 V HA -0.207 3.912 4.120 -0.001 0.000 0.250 24 V C 1.989 178.068 176.094 -0.026 0.000 1.058 24 V CA 1.539 63.809 62.300 -0.050 0.000 1.064 24 V CB -0.117 31.671 31.823 -0.058 0.000 0.675 24 V HN 0.315 nan 8.190 nan 0.000 0.461 25 E N -0.344 119.807 120.200 -0.082 0.000 2.015 25 E HA -0.195 4.154 4.350 -0.001 0.000 0.191 25 E C 2.174 178.875 176.600 0.169 0.000 0.991 25 E CA 1.543 57.949 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 0.671 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 4.374 4.550 -0.001 0.000 0.285 26 Y C 2.471 178.402 175.900 0.050 0.000 1.166 26 Y CA 0.490 58.636 58.100 0.077 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 0.496 123.435 122.820 0.198 0.000 1.858 27 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 27 A C 2.394 180.036 177.584 0.096 0.000 1.190 27 A CA 1.789 53.895 52.037 0.116 0.000 0.617 27 A CB -0.715 18.331 19.000 0.077 0.000 0.827 27 A HN 0.416 nan 8.150 nan 0.000 0.443 28 R N -0.403 120.151 120.500 0.090 0.000 2.133 28 R HA -0.176 4.164 4.340 -0.001 0.000 0.247 28 R C 2.061 178.405 176.300 0.074 0.000 1.151 28 R CA 1.484 57.627 56.100 0.072 0.000 0.971 28 R CB -0.415 29.925 30.300 0.066 0.000 0.866 28 R HN 0.504 nan 8.270 nan 0.000 0.447 29 E N 0.732 120.992 120.200 0.101 0.000 2.049 29 E HA -0.216 4.134 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 1.630 58.079 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 0.395 nan 8.360 nan 0.000 0.450 30 A N 1.228 124.082 122.820 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 2.427 54.486 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 -2.032 117.900 119.914 0.030 0.000 2.548 31 V HA -0.176 3.943 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 2.321 64.630 62.300 0.016 0.000 1.065 31 V CB -0.776 31.056 31.823 0.015 0.000 0.681 31 V HN 0.516 nan 8.190 nan 0.000 0.462 32 K N 0.787 121.197 120.400 0.017 0.000 2.103 32 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 32 K C 1.984 178.588 176.600 0.007 0.000 1.048 32 K CA 1.904 58.199 56.287 0.013 0.000 0.930 32 K CB -0.268 32.246 32.500 0.022 0.000 0.716 32 K HN 0.508 nan 8.250 nan 0.000 0.444 33 K N 0.752 121.158 120.400 0.009 0.000 2.569 33 K HA 0.028 4.347 4.320 -0.001 0.000 0.193 33 K C 0.758 177.357 176.600 -0.001 0.000 1.026 33 K CA -0.021 56.268 56.287 0.004 0.000 1.093 33 K CB 0.360 32.863 32.500 0.006 0.000 0.849 33 K HN 0.129 nan 8.250 nan 0.000 0.509 34 G N 0.260 109.057 108.800 -0.004 0.000 2.502 34 G HA2 0.146 4.105 3.960 -0.001 0.000 0.305 34 G HA3 0.146 4.105 3.960 -0.001 0.000 0.305 34 G C -0.448 174.442 174.900 -0.017 0.000 1.190 34 G CA -0.587 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 -1.546 114.141 115.700 -0.023 0.000 2.587 35 S HA 0.326 4.796 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 0.214 58.398 58.200 -0.027 0.000 0.995 35 S CB 0.657 63.839 63.200 -0.030 0.000 0.912 35 S HN 0.740 nan 8.310 nan 0.000 0.568 36 T N 1.114 115.645 114.554 -0.038 0.000 2.829 36 T HA 0.696 5.046 4.350 -0.001 0.000 0.282 36 T C -0.640 174.022 174.700 -0.062 0.000 0.990 36 T CA -0.011 62.060 62.100 -0.047 0.000 1.028 36 T CB 0.604 69.449 68.868 -0.039 0.000 0.951 36 T HN 0.950 nan 8.240 nan 0.000 0.460 37 A N 3.892 126.666 122.820 -0.077 0.000 2.606 37 A HA 0.873 5.192 4.320 -0.001 0.000 0.293 37 A C -1.330 176.189 177.584 -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 1.285 nan 8.150 nan 0.000 0.408 38 L N -1.920 119.234 121.223 -0.115 0.000 2.801 38 L HA 1.070 5.410 4.340 -0.001 0.000 0.264 38 L C -0.177 176.624 176.870 -0.115 0.000 1.086 38 L CA -0.349 54.414 54.840 -0.129 0.000 0.920 38 L CB 1.547 43.529 42.059 -0.129 0.000 1.529 38 L HN 1.643 nan 8.230 nan 0.000 0.399 39 G N 0.254 108.984 108.800 -0.116 0.000 2.623 39 G HA2 0.724 4.683 3.960 -0.001 0.000 0.290 39 G HA3 0.724 4.683 3.960 -0.001 0.000 0.290 39 G C -1.558 173.298 174.900 -0.074 0.000 1.437 39 G CA -0.354 44.701 45.100 -0.075 0.000 0.798 39 G HN 1.180 nan 8.290 nan 0.000 0.488 40 M N -0.910 118.682 119.600 -0.014 0.000 2.605 40 M HA 0.579 5.058 4.480 -0.001 0.000 0.281 40 M C -1.616 174.719 176.300 0.058 0.000 1.166 40 M CA -1.075 54.224 55.300 -0.001 0.000 0.875 40 M CB 1.892 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 1.432 121.851 120.400 0.031 0.000 2.154 41 K HA 0.731 5.050 4.320 -0.001 0.000 0.264 41 K C -1.052 175.639 176.600 0.151 0.000 1.008 41 K CA -0.229 56.035 56.287 -0.038 0.000 0.937 41 K CB 0.857 33.336 32.500 -0.035 0.000 1.002 41 K HN 0.572 nan 8.250 nan 0.000 0.469 42 F N -1.180 118.819 119.950 0.081 0.000 3.205 42 F HA 0.606 5.133 4.527 -0.001 0.000 0.336 42 F C 1.160 176.981 175.800 0.034 0.000 1.255 42 F CA -0.724 57.316 58.000 0.066 0.000 0.998 42 F CB -0.337 38.688 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 1.163 178.850 177.584 0.173 0.000 1.793 43 A CA 2.854 55.115 52.037 0.372 0.000 0.813 43 A CB -1.632 17.602 19.000 0.390 0.000 0.841 43 A HN 0.846 nan 8.150 nan 0.000 0.491 44 N N -1.816 116.972 118.700 0.146 0.000 2.547 44 N HA 0.428 5.167 4.740 -0.001 0.000 0.285 44 N C -0.149 175.264 175.510 -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 0.754 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 0.514 4.474 3.960 -0.001 0.000 0.302 45 G HA3 0.514 4.474 3.960 -0.001 0.000 0.302 45 G C -2.046 172.163 174.900 -1.152 0.000 1.243 45 G CA -0.267 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 -0.181 119.197 119.914 -0.893 0.000 3.120 46 V HA 0.830 4.949 4.120 -0.001 0.000 0.303 46 V C -1.519 174.506 176.094 -0.115 0.000 1.238 46 V CA -0.429 61.556 62.300 -0.525 0.000 1.008 46 V CB 1.875 33.559 31.823 -0.232 0.000 1.064 46 V HN 1.483 nan 8.190 nan 0.000 0.434 47 L N 3.660 124.954 121.223 0.120 0.000 2.350 47 L HA 0.939 5.278 4.340 -0.001 0.000 0.260 47 L C -1.937 174.981 176.870 0.079 0.000 1.015 47 L CA -0.798 54.153 54.840 0.184 0.000 0.821 47 L CB 2.137 44.331 42.059 0.225 0.000 1.370 47 L HN 0.626 nan 8.230 nan 0.000 0.416 48 L N 2.752 124.002 121.223 0.045 0.000 2.381 48 L HA 0.777 5.116 4.340 -0.001 0.000 0.268 48 L C -1.127 175.687 176.870 -0.092 0.000 0.997 48 L CA -0.353 54.475 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 1.984 122.489 120.570 -0.109 0.000 2.649 49 I HA 0.654 4.824 4.170 -0.001 0.000 0.289 49 I C -1.401 174.650 176.117 -0.109 0.000 1.222 49 I CA 0.161 61.381 61.300 -0.133 0.000 1.046 49 I CB 2.108 40.009 38.000 -0.165 0.000 1.272 49 I HN 0.478 nan 8.210 nan 0.000 0.425 50 S N 4.722 120.364 115.700 -0.098 0.000 2.542 50 S HA 0.564 5.034 4.470 -0.001 0.000 0.293 50 S C -1.326 173.234 174.600 -0.066 0.000 1.089 50 S CA -0.600 57.551 58.200 -0.081 0.000 0.961 50 S CB 1.216 64.371 63.200 -0.076 0.000 1.062 50 S HN 0.696 nan 8.310 nan 0.000 0.483 51 D N 2.553 122.919 120.400 -0.056 0.000 2.336 51 D HA 0.159 4.799 4.640 -0.001 0.000 0.249 51 D C -0.375 175.905 176.300 -0.033 0.000 1.213 51 D CA 0.058 54.033 54.000 -0.042 0.000 0.870 51 D CB 0.518 41.297 40.800 -0.036 0.000 1.076 51 D HN 0.455 nan 8.370 nan 0.000 0.483 52 K N 4.092 124.475 120.400 -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 0.112 32.602 32.500 -0.017 0.000 1.522 52 K HN 0.239 nan 8.250 nan 0.000 0.405 53 K N 2.686 123.078 120.400 -0.013 0.000 2.284 53 K HA 0.141 4.461 4.320 -0.001 0.000 0.287 53 K C -0.528 176.068 176.600 -0.007 0.000 1.081 53 K CA -0.372 55.910 56.287 -0.009 0.000 0.910 53 K CB 1.646 34.140 32.500 -0.009 0.000 1.088 53 K HN 0.195 nan 8.250 nan 0.000 0.478 54 V N 3.221 123.133 119.914 -0.004 0.000 2.850 54 V HA 0.388 4.508 4.120 -0.001 0.000 0.315 54 V C 0.389 176.482 176.094 -0.001 0.000 1.064 54 V CA -0.318 61.981 62.300 -0.002 0.000 0.979 54 V CB 1.762 33.585 31.823 -0.001 0.000 1.039 54 V HN 0.798 nan 8.190 nan 0.000 0.452 55 R N 2.474 122.974 120.500 -0.001 0.000 1.747 55 R HA 0.428 4.768 4.340 -0.001 0.000 0.136 55 R C 1.025 177.326 176.300 0.001 0.000 2.116 55 R CA 1.008 57.108 56.100 -0.000 0.000 1.739 55 R CB -0.579 29.720 30.300 -0.001 0.000 1.333 55 R HN 0.737 nan 8.270 nan 0.000 0.480 56 S N 0.222 115.922 115.700 0.000 0.000 2.576 56 S HA 0.040 4.509 4.470 -0.001 0.000 0.272 56 S C 0.848 175.449 174.600 0.001 0.000 1.352 56 S CA -0.105 58.096 58.200 0.001 0.000 1.021 56 S CB 0.465 63.666 63.200 0.001 0.000 0.887 56 S HN 0.391 nan 8.310 nan 0.000 0.542 57 R N 1.853 122.354 120.500 0.002 0.000 2.193 57 R HA 0.049 4.389 4.340 -0.001 0.000 0.213 57 R C 1.316 177.617 176.300 0.002 0.000 1.055 57 R CA 0.542 56.643 56.100 0.002 0.000 0.995 57 R CB -0.327 29.974 30.300 0.002 0.000 0.893 57 R HN 0.443 nan 8.270 nan 0.000 0.459 58 L N 0.768 121.992 121.223 0.002 0.000 2.551 58 L HA 0.033 4.373 4.340 -0.001 0.000 0.228 58 L C 0.688 177.559 176.870 0.002 0.000 1.153 58 L CA 0.784 55.625 54.840 0.002 0.000 0.851 58 L CB -0.309 41.751 42.059 0.001 0.000 0.959 58 L HN 0.070 nan 8.230 nan 0.000 0.451 59 I N -0.001 120.570 120.570 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 -0.090 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 5.052 125.253 120.200 0.002 0.000 2.545 60 E HA 0.005 4.354 4.350 -0.001 0.000 0.271 60 E C 0.810 177.411 176.600 0.002 0.000 1.508 60 E CA -0.166 56.236 56.400 0.002 0.000 1.774 60 E CB -0.152 29.549 29.700 0.002 0.000 1.460 60 E HN 0.585 nan 8.360 nan 0.000 0.449 61 Q N -0.130 119.672 119.800 0.003 0.000 2.375 61 Q HA -0.433 3.906 4.340 -0.001 0.000 0.443 61 Q C 1.257 177.259 176.000 0.002 0.000 0.608 61 Q CA 2.038 57.843 55.803 0.003 0.000 0.954 61 Q CB -1.353 27.389 28.738 0.006 0.000 2.600 61 Q HN 0.371 nan 8.270 nan 0.000 0.974 62 N N 0.672 119.375 118.700 0.004 0.000 2.144 62 N HA -0.250 4.490 4.740 -0.001 0.000 0.195 62 N C 1.299 176.808 175.510 -0.001 0.000 1.006 62 N CA 2.431 55.483 53.050 0.003 0.000 0.880 62 N CB -0.451 38.040 38.487 0.007 0.000 1.018 62 N HN 0.539 nan 8.380 nan 0.000 0.443 63 S N 0.664 116.364 115.700 -0.000 0.000 2.423 63 S HA -0.132 4.337 4.470 -0.001 0.000 0.238 63 S C 1.411 176.008 174.600 -0.005 0.000 1.028 63 S CA 0.703 58.902 58.200 -0.002 0.000 1.000 63 S CB -0.303 62.897 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 4.231 4.170 -0.001 0.000 0.282 64 I C -0.457 175.652 176.117 -0.015 0.000 1.085 64 I CA -0.231 61.064 61.300 -0.009 0.000 1.677 64 I CB -0.206 37.789 38.000 -0.008 0.000 1.460 64 I HN -0.019 nan 8.210 nan 0.000 0.693 65 E N 3.841 124.031 120.200 -0.017 0.000 2.299 65 E HA 0.028 4.377 4.350 -0.001 0.000 0.272 65 E C 0.415 176.995 176.600 -0.034 0.000 1.043 65 E CA 0.161 56.547 56.400 -0.025 0.000 0.895 65 E CB 1.144 30.830 29.700 -0.024 0.000 1.011 65 E HN 0.554 nan 8.360 nan 0.000 0.432 66 K N 2.074 122.449 120.400 -0.043 0.000 2.242 66 K HA 0.218 4.538 4.320 -0.001 0.000 0.200 66 K C 0.778 177.334 176.600 -0.073 0.000 1.050 66 K CA 0.335 56.590 56.287 -0.054 0.000 0.981 66 K CB 0.486 32.954 32.500 -0.053 0.000 0.795 66 K HN 0.386 nan 8.250 nan 0.000 0.477 67 I N 2.622 123.145 120.570 -0.079 0.000 2.312 67 I HA 0.059 4.228 4.170 -0.001 0.000 0.291 67 I C -0.378 175.675 176.117 -0.107 0.000 1.031 67 I CA -0.121 61.115 61.300 -0.106 0.000 1.293 67 I CB 1.022 38.955 38.000 -0.112 0.000 1.403 67 I HN 0.118 nan 8.210 nan 0.000 0.484 68 Q N 5.971 125.705 119.800 -0.111 0.000 2.345 68 Q HA 0.577 4.916 4.340 -0.001 0.000 0.268 68 Q C -0.997 174.936 176.000 -0.112 0.000 1.054 68 Q CA -0.887 54.862 55.803 -0.091 0.000 0.835 68 Q CB 3.153 31.858 28.738 -0.055 0.000 1.339 68 Q HN 0.547 nan 8.270 nan 0.000 0.447 69 L N 2.680 123.844 121.223 -0.098 0.000 2.350 69 L HA 0.276 4.615 4.340 -0.001 0.000 0.275 69 L C 0.730 177.590 176.870 -0.018 0.000 1.099 69 L CA 0.075 54.858 54.840 -0.095 0.000 0.808 69 L CB 0.746 42.757 42.059 -0.079 0.000 1.149 69 L HN 0.704 nan 8.230 nan 0.000 0.442 70 I N 0.566 121.148 120.570 0.020 0.000 3.339 70 I HA 0.123 4.293 4.170 -0.001 0.000 0.285 70 I C -0.129 176.020 176.117 0.054 0.000 1.201 70 I CA 0.348 61.680 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 -1.280 119.170 120.400 0.083 0.000 2.728 71 D HA -0.003 4.637 4.640 -0.001 0.000 0.249 71 D C -0.247 176.165 176.300 0.187 0.000 1.225 71 D CA -0.472 53.601 54.000 0.121 0.000 0.748 71 D CB 0.710 41.584 40.800 0.123 0.000 1.326 71 D HN -0.170 nan 8.370 nan 0.000 0.426 72 D N 0.341 120.871 120.400 0.217 0.000 2.332 72 D HA -0.185 4.454 4.640 -0.001 0.000 0.209 72 D C 0.454 176.845 176.300 0.151 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 -1.043 119.365 120.300 0.181 0.000 2.500 73 Y HA 0.336 4.885 4.550 -0.001 0.000 0.246 73 Y C 0.272 176.345 175.900 0.288 0.000 1.146 73 Y CA -0.439 57.776 58.100 0.193 0.000 1.230 73 Y CB 1.140 39.650 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 -1.371 174.836 176.094 0.188 0.000 1.097 74 V CA -0.609 61.921 62.300 0.384 0.000 0.906 74 V CB 1.189 33.164 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 0.092 0.000 2.435 75 A HA 1.111 5.430 4.320 -0.001 0.000 0.296 75 A C -0.350 177.233 177.584 -0.001 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 -0.683 0.000 1.340 75 A HN 2.376 nan 8.150 nan 0.000 0.427 76 A N -0.635 122.137 122.820 -0.081 0.000 2.572 76 A HA 0.746 5.065 4.320 -0.001 0.000 0.295 76 A C -1.490 175.974 177.584 -0.200 0.000 1.072 76 A CA -0.330 51.599 52.037 -0.179 0.000 0.691 76 A CB 1.367 20.174 19.000 -0.322 0.000 1.291 76 A HN 2.119 nan 8.150 nan 0.000 0.404 77 V N 0.468 120.239 119.914 -0.239 0.000 2.789 77 V HA 0.860 4.979 4.120 -0.001 0.000 0.311 77 V C -0.294 175.677 176.094 -0.206 0.000 1.073 77 V CA 0.256 62.448 62.300 -0.181 0.000 0.921 77 V CB 2.104 33.842 31.823 -0.141 0.000 1.009 77 V HN 1.316 nan 8.190 nan 0.000 0.426 78 T N 3.537 118.000 114.554 -0.152 0.000 2.930 78 T HA 0.721 5.070 4.350 -0.001 0.000 0.290 78 T C -1.110 173.537 174.700 -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 70.514 68.868 -0.115 0.000 1.137 78 T HN 1.035 nan 8.240 nan 0.000 0.511 79 S N 0.762 116.420 115.700 -0.071 0.000 2.603 79 S HA 0.758 5.228 4.470 -0.001 0.000 0.274 79 S C -0.226 174.359 174.600 -0.025 0.000 1.168 79 S CA 0.544 58.716 58.200 -0.047 0.000 0.963 79 S CB 0.629 63.799 63.200 -0.051 0.000 1.078 79 S HN 1.547 nan 8.310 nan 0.000 0.477 80 G N 3.101 111.893 108.800 -0.013 0.000 2.260 80 G HA2 0.081 4.041 3.960 -0.001 0.000 0.250 80 G HA3 0.081 4.041 3.960 -0.001 0.000 0.250 80 G C -1.752 173.151 174.900 0.006 0.000 1.340 80 G CA -0.938 44.163 45.100 0.002 0.000 1.056 80 G HN 0.750 nan 8.290 nan 0.000 0.471 81 L N 2.136 123.369 121.223 0.017 0.000 2.597 81 L HA 0.100 4.439 4.340 -0.001 0.000 0.271 81 L C 2.432 179.311 176.870 0.016 0.000 1.157 81 L CA 0.948 55.799 54.840 0.017 0.000 0.928 81 L CB 0.211 42.284 42.059 0.023 0.000 1.216 81 L HN 0.810 nan 8.230 nan 0.000 0.481 82 V N 6.008 125.926 119.914 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 2.456 64.760 62.300 0.006 0.000 1.030 82 V CB -0.130 31.694 31.823 0.001 0.000 0.643 82 V HN 0.968 nan 8.190 nan 0.000 0.445 83 A N -0.382 122.450 122.820 0.019 0.000 1.859 83 A HA -0.319 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 2.489 54.542 52.037 0.028 0.000 0.629 83 A CB -1.243 17.771 19.000 0.023 0.000 0.830 83 A HN 0.673 nan 8.150 nan 0.000 0.446 84 D N -0.195 120.242 120.400 0.061 0.000 2.133 84 D HA -0.071 4.568 4.640 -0.001 0.000 0.195 84 D C 2.185 178.539 176.300 0.090 0.000 0.997 84 D CA 1.643 55.717 54.000 0.122 0.000 0.840 84 D CB -0.365 40.518 40.800 0.138 0.000 0.947 84 D HN 0.466 nan 8.370 nan 0.000 0.452 85 A N 0.583 123.427 122.820 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 53.802 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 -0.426 120.085 120.500 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 2.176 58.289 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 0.974 120.920 119.914 0.054 0.000 2.380 87 V HA -0.214 3.906 4.120 -0.001 0.000 0.251 87 V C 2.119 178.249 176.094 0.060 0.000 1.063 87 V CA 1.948 64.292 62.300 0.073 0.000 1.055 87 V CB -0.343 31.542 31.823 0.104 0.000 0.657 87 V HN 0.420 nan 8.190 nan 0.000 0.455 88 L N -0.623 120.595 121.223 -0.008 0.000 2.217 88 L HA -0.013 4.326 4.340 -0.001 0.000 0.211 88 L C 2.321 179.241 176.870 0.082 0.000 1.107 88 L CA 1.775 56.568 54.840 -0.078 0.000 0.783 88 L CB -0.349 41.580 42.059 -0.216 0.000 0.919 88 L HN 0.233 nan 8.230 nan 0.000 0.442 89 V N -0.736 119.220 119.914 0.070 0.000 2.244 89 V HA -0.262 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 1.873 64.228 62.300 0.091 0.000 1.006 89 V CB -0.555 31.293 31.823 0.042 0.000 0.641 89 V HN 0.387 nan 8.190 nan 0.000 0.446 90 D N -0.504 119.944 120.400 0.081 0.000 2.158 90 D HA -0.212 4.428 4.640 -0.001 0.000 0.197 90 D C 1.896 178.236 176.300 0.068 0.000 0.995 90 D CA 1.446 55.484 54.000 0.064 0.000 0.846 90 D CB -0.265 40.572 40.800 0.062 0.000 0.941 90 D HN 0.454 nan 8.370 nan 0.000 0.456 91 F N 1.710 121.654 119.950 -0.010 0.000 2.069 91 F HA -0.221 4.305 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 1.865 59.854 58.000 -0.019 0.000 1.214 91 F CB -0.372 38.597 39.000 -0.051 0.000 0.978 91 F HN -0.054 nan 8.300 nan 0.000 0.474 92 A N 0.582 123.402 122.820 0.000 0.000 1.940 92 A HA -0.201 4.119 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 1.788 53.768 52.037 -0.096 0.000 0.631 92 A CB -0.799 18.261 19.000 0.101 0.000 0.814 92 A HN 0.489 nan 8.150 nan 0.000 0.446 93 R N -0.259 120.200 120.500 -0.069 0.000 2.082 93 R HA -0.160 4.179 4.340 -0.001 0.000 0.234 93 R C 2.299 178.535 176.300 -0.105 0.000 1.136 93 R CA 1.957 58.023 56.100 -0.056 0.000 0.935 93 R CB -0.704 29.586 30.300 -0.017 0.000 0.842 93 R HN 0.821 nan 8.270 nan 0.000 0.430 94 I N -1.857 118.624 120.570 -0.147 0.000 2.315 94 I HA -0.165 4.004 4.170 -0.001 0.000 0.248 94 I C 2.315 178.297 176.117 -0.225 0.000 1.117 94 I CA 1.744 62.952 61.300 -0.155 0.000 1.404 94 I CB -0.376 37.541 38.000 -0.138 0.000 1.071 94 I HN 0.020 nan 8.210 nan 0.000 0.419 95 S N 1.221 116.686 115.700 -0.392 0.000 2.383 95 S HA -0.131 4.338 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 1.418 59.371 58.200 -0.413 0.000 1.002 95 S CB -0.470 62.328 63.200 -0.670 0.000 0.829 95 S HN 0.710 nan 8.310 nan 0.000 0.467 96 A N 1.261 123.972 122.820 -0.181 0.000 1.858 96 A HA -0.095 4.225 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 1.508 53.479 52.037 -0.111 0.000 0.617 96 A CB -0.855 18.100 19.000 -0.074 0.000 0.827 96 A HN 0.529 nan 8.150 nan 0.000 0.443 97 Q N -0.073 119.685 119.800 -0.071 0.000 2.112 97 Q HA -0.262 4.077 4.340 -0.001 0.000 0.206 97 Q C 2.178 178.155 176.000 -0.040 0.000 0.987 97 Q CA 2.053 57.829 55.803 -0.045 0.000 0.858 97 Q CB -0.641 28.071 28.738 -0.044 0.000 0.905 97 Q HN 0.826 nan 8.270 nan 0.000 0.420 98 Q N 0.267 120.031 119.800 -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 1.660 57.440 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 0.891 121.097 120.200 0.009 0.000 2.110 99 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 99 E C 1.722 178.384 176.600 0.103 0.000 0.988 99 E CA 1.085 57.536 56.400 0.086 0.000 0.804 99 E CB 0.175 29.875 29.700 0.001 0.000 0.745 99 E HN 0.191 nan 8.360 nan 0.000 0.458 100 K N 0.018 120.435 120.400 0.030 0.000 2.026 100 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 100 K C 2.187 178.803 176.600 0.027 0.000 1.048 100 K CA 1.349 57.649 56.287 0.021 0.000 0.929 100 K CB -0.318 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 -0.212 3.908 4.120 -0.001 0.000 0.256 101 V C 2.427 178.505 176.094 -0.026 0.000 1.080 101 V CA 2.384 64.680 62.300 -0.008 0.000 1.101 101 V CB -0.252 31.560 31.823 -0.017 0.000 0.698 101 V HN 0.582 nan 8.190 nan 0.000 0.477 102 T N -2.328 112.211 114.554 -0.026 0.000 2.925 102 T HA -0.097 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 1.320 63.333 62.100 -0.145 0.000 1.149 102 T CB -0.464 68.265 68.868 -0.232 0.000 0.866 102 T HN 0.475 nan 8.240 nan 0.000 0.437 103 Y N 1.246 121.525 120.300 -0.034 0.000 2.517 103 Y HA 0.386 4.936 4.550 -0.000 0.000 0.281 103 Y C 2.284 178.163 175.900 -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 0.544 nan 8.280 nan 0.000 0.547 104 G N -0.270 108.590 108.800 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 0.247 175.163 174.900 0.025 0.000 0.982 104 G CA 0.314 45.440 45.100 0.042 0.000 0.632 104 G HN 0.440 nan 8.290 nan 0.000 0.529 105 S N -1.168 114.556 115.700 0.039 0.000 2.570 105 S HA 0.471 4.940 4.470 -0.001 0.000 0.286 105 S C -1.018 173.555 174.600 -0.044 0.000 1.143 105 S CA -0.249 57.939 58.200 -0.021 0.000 0.921 105 S CB 1.052 64.229 63.200 -0.038 0.000 1.108 105 S HN 1.545 nan 8.310 nan 0.000 0.456 106 L N 7.276 128.455 121.223 -0.073 0.000 2.415 106 L HA 0.411 4.750 4.340 -0.001 0.000 0.269 106 L C 1.188 177.997 176.870 -0.102 0.000 1.244 106 L CA 0.549 55.336 54.840 -0.090 0.000 1.113 106 L CB -0.039 41.974 42.059 -0.077 0.000 1.352 106 L HN 0.693 nan 8.230 nan 0.000 0.433 107 V N 4.281 124.125 119.914 -0.117 0.000 2.307 107 V HA -0.028 4.091 4.120 -0.001 0.000 0.245 107 V C 0.903 176.946 176.094 -0.086 0.000 1.045 107 V CA 1.346 63.585 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 0.064 118.700 118.700 -0.106 0.000 2.479 108 N HA 0.224 4.963 4.740 -0.001 0.000 0.261 108 N C 0.439 175.893 175.510 -0.093 0.000 0.979 108 N CA -0.134 52.869 53.050 -0.079 0.000 0.930 108 N CB 1.379 39.815 38.487 -0.085 0.000 1.172 108 N HN 0.459 nan 8.380 nan 0.000 0.499 109 I N 2.720 123.263 120.570 -0.044 0.000 2.361 109 I HA -0.170 3.999 4.170 -0.001 0.000 0.251 109 I C 1.916 177.907 176.117 -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 1.037 121.102 120.200 -0.226 0.000 2.114 110 E HA -0.347 4.002 4.350 -0.001 0.000 0.199 110 E C 1.935 178.261 176.600 -0.456 0.000 1.008 110 E CA 1.778 57.830 56.400 -0.580 0.000 0.810 110 E CB -0.351 29.186 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 2.155 177.517 175.510 -0.248 0.000 1.024 111 N CA 1.134 54.048 53.050 -0.226 0.000 0.852 111 N CB -0.147 38.233 38.487 -0.179 0.000 1.003 111 N HN 0.215 nan 8.380 nan 0.000 0.424 112 L N 1.246 122.304 121.223 -0.275 0.000 2.012 112 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 112 L C 2.359 178.978 176.870 -0.418 0.000 1.073 112 L CA 1.444 56.102 54.840 -0.302 0.000 0.748 112 L CB -1.089 40.793 42.059 -0.294 0.000 0.891 112 L HN 0.002 nan 8.230 nan 0.000 0.431 113 V N -0.492 119.069 119.914 -0.588 0.000 2.343 113 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 113 V C 2.669 178.561 176.094 -0.337 0.000 1.051 113 V CA 2.169 64.063 62.300 -0.677 0.000 1.036 113 V CB -0.410 30.999 31.823 -0.690 0.000 0.654 113 V HN 0.614 nan 8.190 nan 0.000 0.451 114 K N -0.456 119.770 120.400 -0.290 0.000 2.044 114 K HA -0.267 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 2.206 58.399 56.287 -0.157 0.000 0.927 114 K CB -0.327 32.087 32.500 -0.143 0.000 0.713 114 K HN 0.439 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 0.147 0.000 1.137 115 R CA 1.495 57.624 56.100 0.048 0.000 0.943 115 R CB -0.499 29.830 30.300 0.049 0.000 0.846 115 R HN 0.096 nan 8.270 nan 0.000 0.431 116 V N 0.780 120.778 119.914 0.140 0.000 2.490 116 V HA -0.191 3.928 4.120 -0.001 0.000 0.250 116 V C 2.137 178.230 176.094 -0.001 0.000 1.061 116 V CA 2.081 64.484 62.300 0.171 0.000 1.064 116 V CB -0.369 31.552 31.823 0.163 0.000 0.670 116 V HN 0.546 nan 8.190 nan 0.000 0.461 117 A N -0.353 122.467 122.820 -0.001 0.000 1.877 117 A HA -0.227 4.092 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 1.980 54.022 52.037 0.009 0.000 0.620 117 A CB -0.807 18.199 19.000 0.010 0.000 0.822 117 A HN 0.603 nan 8.150 nan 0.000 0.443 118 D N -0.695 119.716 120.400 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 40.513 40.800 0.048 0.000 0.948 118 D HN 0.339 nan 8.370 nan 0.000 0.460 119 Q N 0.019 119.802 119.800 -0.029 0.000 2.045 119 Q HA -0.121 4.219 4.340 -0.001 0.000 0.206 119 Q C 2.269 178.297 176.000 0.048 0.000 0.991 119 Q CA 1.194 56.931 55.803 -0.110 0.000 0.851 119 Q CB -0.273 28.128 28.738 -0.561 0.000 0.911 119 Q HN 0.395 nan 8.270 nan 0.000 0.418 120 M N -0.004 119.572 119.600 -0.040 0.000 2.175 120 M HA -0.172 4.307 4.480 -0.001 0.000 0.264 120 M C 2.185 178.598 176.300 0.189 0.000 1.063 120 M CA 1.305 56.654 55.300 0.081 0.000 1.119 120 M CB -0.347 32.249 32.600 -0.007 0.000 1.377 120 M HN 0.094 nan 8.290 nan 0.000 0.415 121 Q N 1.086 120.963 119.800 0.128 0.000 2.170 121 Q HA -0.206 4.133 4.340 -0.001 0.000 0.203 121 Q C 1.747 177.837 176.000 0.149 0.000 0.976 121 Q CA 1.738 57.608 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 -0.820 119.122 119.800 0.236 0.000 2.061 122 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 122 Q C 1.585 177.737 176.000 0.252 0.000 0.984 122 Q CA 1.528 57.500 55.803 0.281 0.000 0.846 122 Q CB -0.149 28.770 28.738 0.301 0.000 0.902 122 Q HN 0.480 nan 8.270 nan 0.000 0.421 123 Y N -0.148 120.227 120.300 0.126 0.000 2.680 123 Y HA -0.079 4.470 4.550 -0.001 0.000 0.303 123 Y C 2.158 178.061 175.900 0.005 0.000 1.166 123 Y CA 0.801 58.941 58.100 0.067 0.000 1.344 123 Y CB -0.261 38.207 38.460 0.014 0.000 1.002 123 Y HN 0.052 nan 8.280 nan 0.000 0.537 124 T N -0.426 114.202 114.554 0.123 0.000 3.023 124 T HA -0.131 4.218 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 1.558 63.661 62.100 0.004 0.000 1.129 124 T CB -0.021 68.847 68.868 -0.000 0.000 0.899 124 T HN 0.636 nan 8.240 nan 0.000 0.491 125 Q N -1.336 118.371 119.800 -0.154 0.000 2.171 125 Q HA 0.129 4.468 4.340 -0.001 0.000 0.250 125 Q C 0.117 175.914 176.000 -0.339 0.000 0.791 125 Q CA -0.177 55.454 55.803 -0.287 0.000 0.950 125 Q CB -0.123 28.398 28.738 -0.362 0.000 1.151 125 Q HN 0.353 nan 8.270 nan 0.000 0.480 126 Y N 3.132 123.370 120.300 -0.102 0.000 3.180 126 Y HA 0.257 4.806 4.550 -0.001 0.000 0.386 126 Y C 1.616 177.445 175.900 -0.117 0.000 1.054 126 Y CA 0.986 59.012 58.100 -0.123 0.000 2.020 126 Y CB -0.623 37.728 38.460 -0.182 0.000 2.171 126 Y HN 0.460 nan 8.280 nan 0.000 0.415 127 G N 0.880 109.677 108.800 -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 -0.036 45.061 45.100 -0.005 0.000 1.003 127 G HN 0.862 nan 8.290 nan 0.000 0.549 128 G N -0.276 108.521 108.800 -0.004 0.000 2.641 128 G HA2 0.498 4.457 3.960 -0.001 0.000 0.278 128 G HA3 0.498 4.457 3.960 -0.001 0.000 0.278 128 G C -0.177 174.713 174.900 -0.016 0.000 0.655 128 G CA 1.308 46.402 45.100 -0.010 0.000 2.105 128 G HN 1.806 nan 8.290 nan 0.000 0.558 129 V N 1.613 121.524 119.914 -0.004 0.000 2.915 129 V HA 0.361 4.480 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 6.485 127.008 120.500 0.038 0.000 2.438 130 R HA 0.490 4.830 4.340 -0.001 0.000 0.287 130 R C -2.351 173.927 176.300 -0.035 0.000 1.077 130 R CA -0.988 55.115 56.100 0.006 0.000 1.034 130 R CB 1.247 31.534 30.300 -0.022 0.000 0.993 130 R HN 0.543 nan 8.270 nan 0.000 0.459 131 P HA -0.049 nan 4.420 nan 0.000 0.271 131 P C -1.185 175.997 177.300 -0.197 0.000 1.244 131 P CA 0.065 63.135 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 -0.069 120.167 120.300 -0.107 0.000 2.531 132 Y HA 0.311 4.861 4.550 -0.001 0.000 0.347 132 Y C 1.672 177.541 175.900 -0.052 0.000 1.024 132 Y CA 0.308 58.335 58.100 -0.122 0.000 1.306 132 Y CB -0.301 38.053 38.460 -0.176 0.000 1.149 132 Y HN 0.339 nan 8.280 nan 0.000 0.527 133 G N 3.550 112.395 108.800 0.075 0.000 3.101 133 G HA2 0.406 4.365 3.960 -0.001 0.000 0.272 133 G HA3 0.406 4.365 3.960 -0.001 0.000 0.272 133 G C -0.879 174.058 174.900 0.062 0.000 0.801 133 G CA -0.053 45.084 45.100 0.061 0.000 1.978 133 G HN 0.547 nan 8.290 nan 0.000 0.591 134 V N -0.272 119.681 119.914 0.066 0.000 3.167 134 V HA 0.820 4.939 4.120 -0.001 0.000 0.293 134 V C -1.142 174.963 176.094 0.018 0.000 1.379 134 V CA -0.653 61.667 62.300 0.034 0.000 1.019 134 V CB 2.106 33.946 31.823 0.028 0.000 1.115 134 V HN 0.343 nan 8.190 nan 0.000 0.442 135 S N 4.168 119.862 115.700 -0.009 0.000 2.570 135 S HA 1.015 5.484 4.470 -0.001 0.000 0.286 135 S C -1.383 173.172 174.600 -0.074 0.000 1.099 135 S CA -0.575 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 1.305 nan 8.310 nan 0.000 0.480 136 L N 0.315 121.470 121.223 -0.113 0.000 2.720 136 L HA 0.770 5.109 4.340 -0.001 0.000 0.261 136 L C -1.062 175.627 176.870 -0.303 0.000 1.046 136 L CA -1.022 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 -1.809 118.517 120.570 -0.406 0.000 2.582 137 I HA 0.768 4.937 4.170 -0.001 0.000 0.292 137 I C -1.562 174.290 176.117 -0.441 0.000 1.066 137 I CA -0.528 60.592 61.300 -0.299 0.000 1.053 137 I CB 2.205 40.107 38.000 -0.164 0.000 1.241 137 I HN 0.443 nan 8.210 nan 0.000 0.421 138 F N 4.208 124.224 119.950 0.110 0.000 2.443 138 F HA 0.859 5.385 4.527 -0.001 0.000 0.335 138 F C 0.452 176.350 175.800 0.164 0.000 1.104 138 F CA -0.552 57.524 58.000 0.127 0.000 1.013 138 F CB 2.089 41.177 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 -0.135 52.055 52.037 0.255 0.000 0.696 139 A CB 1.656 20.766 19.000 0.183 0.000 1.278 139 A HN 1.255 nan 8.150 nan 0.000 0.405 140 G N -0.150 108.787 108.800 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 -0.129 45.088 45.100 0.195 0.000 0.833 140 G HN 1.483 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 -1.094 175.076 176.117 0.088 0.000 0.999 141 I CA -0.658 60.668 61.300 0.044 0.000 1.124 141 I CB 1.410 39.407 38.000 -0.004 0.000 1.289 141 I HN 0.843 nan 8.210 nan 0.000 0.441 142 D N 5.356 125.790 120.400 0.057 0.000 2.666 142 D HA 0.140 4.780 4.640 -0.001 0.000 0.252 142 D C 0.487 176.790 176.300 0.005 0.000 1.143 142 D CA -0.238 53.779 54.000 0.028 0.000 1.096 142 D CB 0.577 41.396 40.800 0.032 0.000 1.260 142 D HN 0.465 nan 8.370 nan 0.000 0.633 143 Q N -0.668 119.122 119.800 -0.016 0.000 2.181 143 Q HA -0.031 4.309 4.340 -0.001 0.000 0.205 143 Q C 1.716 177.712 176.000 -0.007 0.000 0.980 143 Q CA 1.717 57.507 55.803 -0.021 0.000 0.862 143 Q CB -0.369 28.348 28.738 -0.034 0.000 0.905 143 Q HN 0.611 nan 8.270 nan 0.000 0.429 144 I N -1.305 119.267 120.570 0.003 0.000 2.716 144 I HA 0.169 4.338 4.170 -0.001 0.000 0.259 144 I C 1.197 177.318 176.117 0.006 0.000 1.172 144 I CA 0.576 61.881 61.300 0.009 0.000 1.478 144 I CB 0.019 38.032 38.000 0.022 0.000 1.104 144 I HN 0.333 nan 8.210 nan 0.000 0.439 145 G N 0.346 109.151 108.800 0.009 0.000 2.293 145 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.282 145 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.282 145 G C -3.093 171.801 174.900 -0.010 0.000 1.299 145 G CA -1.091 44.006 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 -0.414 176.853 177.300 -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 2.386 122.874 120.500 -0.019 0.000 2.725 147 R HA 0.714 5.053 4.340 -0.001 0.000 0.277 147 R C -1.397 174.869 176.300 -0.057 0.000 0.987 147 R CA -1.113 54.962 56.100 -0.042 0.000 0.901 147 R CB 1.956 32.335 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 -1.811 174.826 176.870 -0.388 0.000 0.980 148 L CA -0.311 54.420 54.840 -0.182 0.000 0.831 148 L CB 1.283 43.273 42.059 -0.114 0.000 1.253 148 L HN 0.522 nan 8.230 nan 0.000 0.406 149 F N 2.753 122.815 119.950 0.187 0.000 2.603 149 F HA 0.668 5.195 4.527 -0.001 0.000 0.317 149 F C -0.416 175.503 175.800 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 41.229 39.000 0.251 0.000 1.291 149 F HN 0.584 nan 8.300 nan 0.000 0.472 150 D N 0.071 120.721 120.400 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 0.569 5.028 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 0.973 28.848 27.740 0.225 0.000 1.841 151 C HN 0.787 nan 8.230 nan 0.000 0.477 152 D N 4.139 124.585 120.400 0.078 0.000 2.442 152 D HA 0.466 5.106 4.640 -0.001 0.000 0.254 152 D C -2.288 174.045 176.300 0.056 0.000 1.069 152 D CA -1.739 52.294 54.000 0.055 0.000 1.017 152 D CB 0.847 41.680 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 0.931 178.269 177.300 0.065 0.000 1.144 153 P CA 1.870 65.011 63.100 0.067 0.000 0.783 153 P CB 0.055 31.794 31.700 0.064 0.000 0.771 154 A N -1.061 121.790 122.820 0.050 0.000 2.167 154 A HA 0.354 4.673 4.320 -0.001 0.000 0.214 154 A C 1.790 179.404 177.584 0.049 0.000 1.151 154 A CA 1.063 53.124 52.037 0.041 0.000 0.735 154 A CB -1.153 17.864 19.000 0.028 0.000 0.802 154 A HN 0.255 nan 8.150 nan 0.000 0.467 155 G N -1.684 107.151 108.800 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 1.139 115.732 114.554 0.064 0.000 2.884 156 T HA 0.552 4.901 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 0.538 62.681 62.100 0.072 0.000 1.124 156 T CB 1.989 70.897 68.868 0.067 0.000 0.931 156 T HN 0.776 nan 8.240 nan 0.000 0.531 157 I N 2.596 123.234 120.570 0.113 0.000 2.582 157 I HA 0.570 4.739 4.170 -0.001 0.000 0.292 157 I C -1.573 174.666 176.117 0.204 0.000 1.066 157 I CA -0.876 60.527 61.300 0.172 0.000 1.053 157 I CB 1.906 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 4.559 123.446 118.700 0.311 0.000 2.331 158 N HA 0.332 5.071 4.740 -0.001 0.000 0.280 158 N C -1.847 173.816 175.510 0.255 0.000 1.155 158 N CA -0.840 52.332 53.050 0.203 0.000 0.822 158 N CB 1.942 40.420 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 -1.244 175.139 176.600 -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 2.322 122.451 120.300 -0.285 0.000 2.650 160 Y HA 0.291 4.840 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 -0.896 57.083 58.100 -0.202 0.000 1.171 160 Y CB 1.152 39.511 38.460 -0.167 0.000 1.326 160 Y HN 0.494 nan 8.280 nan 0.000 0.513 161 K N 0.501 120.881 120.400 -0.033 0.000 2.335 161 K HA 0.649 4.969 4.320 -0.001 0.000 0.195 161 K C -0.856 175.569 176.600 -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 -0.132 0.000 0.880 161 K HN 0.672 nan 8.250 nan 0.000 0.513 162 A N -0.991 121.670 122.820 -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 -0.320 0.000 0.697 162 A CB 1.072 19.665 19.000 -0.679 0.000 1.277 162 A HN 0.017 nan 8.150 nan 0.000 0.411 163 T N -0.928 113.471 114.554 -0.258 0.000 2.686 163 T HA 0.861 5.210 4.350 -0.001 0.000 0.308 163 T C -1.182 173.351 174.700 -0.278 0.000 1.667 163 T CA 0.679 62.567 62.100 -0.355 0.000 0.987 163 T CB 1.064 69.368 68.868 -0.941 0.000 1.652 163 T HN 2.599 nan 8.240 nan 0.000 0.496 164 A N 0.760 123.423 122.820 -0.261 0.000 2.583 164 A HA 0.980 5.300 4.320 -0.001 0.000 0.289 164 A C -1.698 175.784 177.584 -0.170 0.000 1.151 164 A CA -0.601 51.326 52.037 -0.183 0.000 0.695 164 A CB 1.546 20.472 19.000 -0.124 0.000 1.290 164 A HN 1.130 nan 8.150 nan 0.000 0.419 165 I N -2.176 118.319 120.570 -0.124 0.000 3.021 165 I HA 0.676 4.845 4.170 -0.001 0.000 0.305 165 I C 0.379 176.453 176.117 -0.070 0.000 1.434 165 I CA 1.225 62.467 61.300 -0.097 0.000 0.969 165 I CB 1.870 39.801 38.000 -0.114 0.000 1.328 165 I HN 2.313 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 -0.159 3.801 3.960 -0.001 0.000 0.212 166 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.212 166 G C 0.429 175.316 174.900 -0.023 0.000 1.217 166 G CA 0.479 45.557 45.100 -0.036 0.000 1.002 166 G HN 1.113 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 0.106 4.576 4.470 -0.001 0.000 0.214 167 S C 2.230 176.826 174.600 -0.007 0.000 1.034 167 S CA 2.401 60.595 58.200 -0.010 0.000 1.025 167 S CB -0.991 62.203 63.200 -0.009 0.000 0.996 167 S HN 2.082 nan 8.310 nan 0.000 0.422 168 G N 1.330 110.123 108.800 -0.011 0.000 3.414 168 G HA2 0.113 4.072 3.960 -0.001 0.000 0.258 168 G HA3 0.113 4.072 3.960 -0.001 0.000 0.258 168 G C 0.828 175.723 174.900 -0.009 0.000 1.348 168 G CA -0.101 44.996 45.100 -0.005 0.000 1.319 168 G HN 0.585 nan 8.290 nan 0.000 0.555 169 K N 0.538 120.930 120.400 -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 1.671 57.946 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 0.226 nan 8.250 nan 0.000 0.441 170 D N 0.445 120.851 120.400 0.011 0.000 2.157 170 D HA -0.252 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 -0.179 40.637 40.800 0.026 0.000 0.936 170 D HN 0.449 nan 8.370 nan 0.000 0.446 171 A N 1.098 123.940 122.820 0.037 0.000 1.828 171 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 171 A C 2.483 180.118 177.584 0.086 0.000 1.203 171 A CA 1.654 53.727 52.037 0.059 0.000 0.614 171 A CB -1.162 17.869 19.000 0.051 0.000 0.844 171 A HN 0.164 nan 8.150 nan 0.000 0.445 172 V N -0.395 119.551 119.914 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 -0.416 31.382 31.823 -0.041 0.000 0.650 172 V HN 0.383 nan 8.190 nan 0.000 0.450 173 V N -0.154 119.778 119.914 0.030 0.000 2.332 173 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 173 V C 2.627 178.773 176.094 0.087 0.000 1.055 173 V CA 2.856 65.175 62.300 0.032 0.000 1.038 173 V CB -0.293 31.538 31.823 0.013 0.000 0.651 173 V HN 0.745 nan 8.190 nan 0.000 0.450 174 S N -0.208 115.554 115.700 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 1.685 59.952 58.200 0.111 0.000 0.988 174 S CB -0.517 62.732 63.200 0.081 0.000 0.838 174 S HN 0.716 nan 8.310 nan 0.000 0.462 175 F N 2.916 122.882 119.950 0.026 0.000 2.069 175 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 175 F C 1.814 177.647 175.800 0.056 0.000 1.113 175 F CA 1.128 59.149 58.000 0.035 0.000 1.214 175 F CB -0.720 38.297 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 0.434 0.000 1.994 176 L HA -0.215 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 2.147 57.174 54.840 0.312 0.000 0.745 176 L CB -1.937 40.188 42.059 0.111 0.000 0.892 176 L HN 0.238 nan 8.230 nan 0.000 0.431 177 E N 0.076 120.381 120.200 0.174 0.000 2.208 177 E HA -0.273 4.077 4.350 -0.001 0.000 0.202 177 E C 2.345 179.026 176.600 0.136 0.000 1.014 177 E CA 1.840 58.318 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 0.083 4.423 4.340 -0.001 0.000 0.218 178 R C 1.380 177.750 176.300 0.116 0.000 1.188 178 R CA 1.028 57.182 56.100 0.090 0.000 0.992 178 R CB -0.044 30.263 30.300 0.011 0.000 0.883 178 R HN 0.090 nan 8.270 nan 0.000 0.444 179 E N 0.272 120.579 120.200 0.178 0.000 2.403 179 E HA -0.051 4.298 4.350 -0.001 0.000 0.188 179 E C -0.919 175.831 176.600 0.251 0.000 1.056 179 E CA -0.317 56.204 56.400 0.201 0.000 0.892 179 E CB 0.236 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 2.021 122.409 120.300 0.146 0.000 2.465 180 Y HA 0.118 4.668 4.550 -0.001 0.000 0.331 180 Y C -0.199 175.749 175.900 0.080 0.000 1.102 180 Y CA -0.416 57.748 58.100 0.107 0.000 1.358 180 Y CB 0.454 38.967 38.460 0.087 0.000 1.213 180 Y HN -0.313 nan 8.280 nan 0.000 0.525 181 K N 5.603 125.578 120.400 -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 1.013 33.363 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 58.594 56.400 -0.224 0.000 0.975 182 E CB -0.178 29.494 29.700 -0.047 0.000 0.901 182 E HN 0.732 nan 8.360 nan 0.000 0.537 183 N N -0.220 118.449 118.700 -0.052 0.000 2.758 183 N HA 0.173 4.912 4.740 -0.001 0.000 0.293 183 N C -1.164 174.360 175.510 0.024 0.000 1.273 183 N CA -0.469 52.593 53.050 0.021 0.000 1.022 183 N CB 0.207 38.713 38.487 0.030 0.000 1.334 183 N HN 0.108 nan 8.380 nan 0.000 0.519 184 L N 1.551 122.767 121.223 -0.011 0.000 2.534 184 L HA 0.223 4.562 4.340 -0.001 0.000 0.271 184 L C -2.225 174.655 176.870 0.017 0.000 1.178 184 L CA -1.691 53.138 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 0.026 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 -0.089 62.970 63.100 -0.067 0.000 0.771 185 P CB 0.585 32.264 31.700 -0.034 0.000 0.858 186 E N 3.498 123.368 120.200 -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 2.185 58.049 56.400 -0.894 0.000 0.930 186 E CB -0.148 29.145 29.700 -0.678 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 2.121 58.441 56.287 0.054 0.000 0.927 187 K CB -0.063 32.501 32.500 0.105 0.000 0.713 187 K HN 0.262 nan 8.250 nan 0.000 0.443 188 E N -0.421 119.765 120.200 -0.024 0.000 2.152 188 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 188 E C 1.969 178.544 176.600 -0.041 0.000 0.983 188 E CA 0.745 57.139 56.400 -0.009 0.000 0.818 188 E CB -0.035 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 1.389 124.139 122.820 -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 1.455 53.434 52.037 -0.096 0.000 0.620 189 A CB -0.937 17.970 19.000 -0.155 0.000 0.822 189 A HN 0.224 nan 8.150 nan 0.000 0.443 190 V N -0.112 119.677 119.914 -0.208 0.000 2.392 190 V HA -0.215 3.904 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 3.243 65.374 62.300 -0.282 0.000 1.051 190 V CB -1.135 30.353 31.823 -0.557 0.000 0.658 190 V HN 0.604 nan 8.190 nan 0.000 0.455 191 T N 1.386 115.914 114.554 -0.042 0.000 2.595 191 T HA -0.204 4.145 4.350 -0.001 0.000 0.264 191 T C 1.833 176.528 174.700 -0.008 0.000 1.058 191 T CA 2.130 64.263 62.100 0.055 0.000 1.166 191 T CB -0.625 68.314 68.868 0.119 0.000 0.863 191 T HN 0.481 nan 8.240 nan 0.000 0.415 192 L N 1.603 122.820 121.223 -0.009 0.000 2.064 192 L HA -0.099 4.240 4.340 -0.001 0.000 0.216 192 L C 2.391 179.164 176.870 -0.161 0.000 1.077 192 L CA 2.381 57.204 54.840 -0.029 0.000 0.766 192 L CB -1.309 40.764 42.059 0.023 0.000 0.890 192 L HN 0.318 nan 8.230 nan 0.000 0.435 193 G N -0.382 108.343 108.800 -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 45.937 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 3.996 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 1.878 63.114 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 0.219 nan 8.210 nan 0.000 0.424 195 K N 0.846 121.176 120.400 -0.117 0.000 2.001 195 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 195 K C 2.141 178.583 176.600 -0.264 0.000 1.048 195 K CA 1.456 57.695 56.287 -0.081 0.000 0.932 195 K CB -0.218 32.294 32.500 0.019 0.000 0.715 195 K HN 0.414 nan 8.250 nan 0.000 0.437 196 A N 1.447 123.828 122.820 -0.731 0.000 1.883 196 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 196 A C 2.078 179.450 177.584 -0.353 0.000 1.186 196 A CA 1.604 52.998 52.037 -1.072 0.000 0.624 196 A CB -0.721 17.648 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 4.207 4.340 -0.001 0.000 0.208 197 L C 2.169 179.003 176.870 -0.061 0.000 1.077 197 L CA 2.526 57.293 54.840 -0.122 0.000 0.747 197 L CB -0.591 41.402 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 2.337 58.626 56.287 0.004 0.000 0.960 198 K CB -0.419 32.095 32.500 0.023 0.000 0.732 198 K HN 0.617 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 -0.330 4.139 4.470 -0.001 0.000 0.244 199 S C 2.111 176.769 174.600 0.098 0.000 1.077 199 S CA 2.199 60.485 58.200 0.144 0.000 1.159 199 S CB -1.244 62.148 63.200 0.321 0.000 1.045 199 S HN 0.461 nan 8.310 nan 0.000 0.438 200 S N 1.469 117.220 115.700 0.085 0.000 2.523 200 S HA -0.077 4.392 4.470 -0.001 0.000 0.226 200 S C 1.816 176.435 174.600 0.031 0.000 1.062 200 S CA 1.392 59.624 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 1.086 177.963 176.870 0.013 0.000 1.133 201 L CA 1.573 56.417 54.840 0.008 0.000 0.798 201 L CB -1.535 40.522 42.059 -0.005 0.000 0.922 201 L HN 0.401 nan 8.230 nan 0.000 0.445 202 E N 0.276 120.488 120.200 0.020 0.000 2.441 202 E HA -0.111 4.238 4.350 -0.001 0.000 0.210 202 E C 1.566 178.181 176.600 0.024 0.000 1.306 202 E CA 0.002 56.416 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 0.339 nan 8.360 nan 0.000 0.440 203 E N -0.300 119.912 120.200 0.020 0.000 2.152 203 E HA -0.062 4.287 4.350 -0.001 0.000 0.192 203 E C 1.077 177.686 176.600 0.015 0.000 0.983 203 E CA 0.782 57.193 56.400 0.019 0.000 0.818 203 E CB 0.032 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 1.073 109.880 108.800 0.013 0.000 3.496 204 G HA2 0.028 3.987 3.960 -0.001 0.000 0.273 204 G HA3 0.028 3.987 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 0.526 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 0.483 120.692 120.200 0.014 0.000 4.217 205 E HA -0.357 3.993 4.350 -0.001 0.000 0.199 205 E C 0.657 177.266 176.600 0.015 0.000 1.296 205 E CA 2.110 58.520 56.400 0.016 0.000 2.222 205 E CB -1.382 28.326 29.700 0.014 0.000 1.890 205 E HN 0.538 nan 8.360 nan 0.000 0.299 206 E N 0.349 120.556 120.200 0.012 0.000 2.415 206 E HA 0.075 4.425 4.350 -0.001 0.000 0.260 206 E C 0.977 177.583 176.600 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 0.401 nan 8.360 nan 0.000 0.459 207 L N 5.212 126.443 121.223 0.012 0.000 2.395 207 L HA 0.027 4.367 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 1.237 56.082 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 0.760 nan 8.230 nan 0.000 0.451 208 K N -0.633 119.772 120.400 0.009 0.000 1.860 208 K HA -0.247 4.072 4.320 -0.001 0.000 0.320 208 K C -0.214 176.393 176.600 0.012 0.000 1.716 208 K CA 1.661 57.953 56.287 0.008 0.000 0.609 208 K CB -1.787 30.715 32.500 0.003 0.000 0.915 208 K HN 0.375 nan 8.250 nan 0.000 0.766 209 A N 1.723 124.549 122.820 0.009 0.000 2.316 209 A HA 0.581 4.901 4.320 -0.001 0.000 0.324 209 A C -2.525 175.061 177.584 0.003 0.000 1.375 209 A CA -1.201 50.844 52.037 0.014 0.000 0.882 209 A CB 0.854 19.864 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 -0.386 176.897 177.300 -0.029 0.000 1.237 210 P CA -0.225 62.859 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 1.797 121.968 120.200 -0.049 0.000 2.145 211 E HA 0.523 4.872 4.350 -0.001 0.000 0.270 211 E C -1.194 175.349 176.600 -0.096 0.000 0.906 211 E CA -0.640 55.731 56.400 -0.049 0.000 0.761 211 E CB 0.606 30.280 29.700 -0.043 0.000 1.116 211 E HN 0.358 nan 8.360 nan 0.000 0.408 212 I N 2.797 123.292 120.570 -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 -0.239 0.000 1.114 212 I CA -0.501 60.639 61.300 -0.266 0.000 1.038 212 I CB 1.709 39.407 38.000 -0.503 0.000 1.238 212 I HN 0.645 nan 8.210 nan 0.000 0.420 213 A N 4.521 127.231 122.820 -0.184 0.000 2.587 213 A HA 0.899 5.218 4.320 -0.001 0.000 0.293 213 A C -1.201 176.480 177.584 0.162 0.000 1.087 213 A CA -0.166 51.909 52.037 0.064 0.000 0.692 213 A CB 1.907 20.961 19.000 0.090 0.000 1.291 213 A HN 0.910 nan 8.150 nan 0.000 0.407 214 S N 0.050 115.966 115.700 0.361 0.000 2.588 214 S HA 0.818 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 1.751 nan 8.310 nan 0.000 0.464 215 I N 0.704 121.122 120.570 -0.253 0.000 2.894 215 I HA 0.750 4.920 4.170 -0.001 0.000 0.302 215 I C -1.350 174.637 176.117 -0.215 0.000 1.188 215 I CA -0.188 60.851 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 4.901 119.375 114.554 -0.132 0.000 2.893 216 T HA 0.345 4.694 4.350 -0.001 0.000 0.293 216 T C -0.855 173.806 174.700 -0.066 0.000 1.027 216 T CA -0.357 61.705 62.100 -0.063 0.000 0.988 216 T CB 1.577 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 4.958 124.839 119.914 -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 2.666 64.956 62.300 -0.017 0.000 1.282 217 V CB 0.277 32.091 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 0.070 175.004 174.900 0.057 0.000 1.003 218 G CA 0.321 45.451 45.100 0.051 0.000 0.622 218 G HN 1.426 nan 8.290 nan 0.000 0.507 219 N N -0.534 118.172 118.700 0.009 0.000 3.204 219 N HA 0.470 5.209 4.740 -0.001 0.000 0.285 219 N C -0.598 174.742 175.510 -0.285 0.000 1.536 219 N CA -0.892 52.116 53.050 -0.069 0.000 0.832 219 N CB 0.857 39.311 38.487 -0.055 0.000 1.645 219 N HN 0.280 nan 8.380 nan 0.000 0.586 220 K N -0.611 119.554 120.400 -0.392 0.000 2.120 220 K HA 0.199 4.518 4.320 -0.001 0.000 0.245 220 K C -0.568 175.885 176.600 -0.246 0.000 1.024 220 K CA -0.314 55.651 56.287 -0.538 0.000 0.906 220 K CB 0.324 32.586 32.500 -0.397 0.000 1.051 220 K HN 0.348 nan 8.250 nan 0.000 0.491 221 Y N 1.008 121.186 120.300 -0.203 0.000 2.480 221 Y HA 0.009 4.558 4.550 -0.001 0.000 0.338 221 Y C 0.558 176.443 175.900 -0.024 0.000 1.220 221 Y CA 0.526 58.586 58.100 -0.068 0.000 1.430 221 Y CB 0.674 39.112 38.460 -0.036 0.000 1.311 221 Y HN 0.387 nan 8.280 nan 0.000 0.575 222 R N 4.914 125.574 120.500 0.266 0.000 2.476 222 R HA 0.491 4.830 4.340 -0.001 0.000 0.305 222 R C -1.739 174.730 176.300 0.281 0.000 0.965 222 R CA -0.481 55.735 56.100 0.194 0.000 0.867 222 R CB 0.567 30.937 30.300 0.117 0.000 1.176 222 R HN 0.737 nan 8.270 nan 0.000 0.447 223 I N 5.139 125.827 120.570 0.197 0.000 2.325 223 I HA 0.183 4.352 4.170 -0.001 0.000 0.291 223 I C -0.374 175.892 176.117 0.248 0.000 1.019 223 I CA -0.805 60.616 61.300 0.203 0.000 1.302 223 I CB 0.688 38.746 38.000 0.096 0.000 1.401 223 I HN 0.530 nan 8.210 nan 0.000 0.485 224 Y N 5.262 125.576 120.300 0.023 0.000 2.526 224 Y HA -0.012 4.537 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 -0.826 57.289 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 2.610 123.082 120.400 0.119 0.000 2.313 225 D HA 0.020 4.659 4.640 -0.001 0.000 0.247 225 D C 0.879 177.240 176.300 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 0.532 120.377 119.800 0.075 0.000 2.124 226 Q HA -0.329 4.010 4.340 -0.001 0.000 0.215 226 Q C 1.248 177.296 176.000 0.080 0.000 1.015 226 Q CA 2.407 58.252 55.803 0.070 0.000 0.890 226 Q CB 0.074 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 0.340 120.578 120.200 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 1.409 57.843 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 -0.198 4.151 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 1.345 57.866 56.400 0.201 0.000 0.801 228 E CB -0.063 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 0.998 121.142 119.914 0.383 0.000 2.358 229 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 229 V C 2.322 178.609 176.094 0.322 0.000 1.047 229 V CA 2.341 64.875 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 -0.117 120.395 120.400 0.186 0.000 2.281 230 K HA -0.254 4.065 4.320 -0.001 0.000 0.203 230 K C 2.221 178.869 176.600 0.081 0.000 1.046 230 K CA 1.790 58.144 56.287 0.111 0.000 0.938 230 K CB -0.199 32.340 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 0.068 0.000 2.097 231 K HA -0.117 4.203 4.320 -0.001 0.000 0.205 231 K C 1.326 177.777 176.600 -0.247 0.000 1.050 231 K CA 1.292 57.497 56.287 -0.137 0.000 0.938 231 K CB 0.009 32.342 32.500 -0.279 0.000 0.718 231 K HN 0.080 nan 8.250 nan 0.000 0.442 232 F N 0.596 120.567 119.950 0.036 0.000 2.569 232 F HA 0.101 4.627 4.527 -0.001 0.000 0.295 232 F C 1.078 176.884 175.800 0.011 0.000 1.115 232 F CA -0.505 57.509 58.000 0.023 0.000 1.450 232 F CB -0.195 38.821 39.000 0.028 0.000 1.107 232 F HN -0.005 nan 8.300 nan 0.000 0.563 233 L N 0.000 121.336 121.223 0.188 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 0.105 0.000 0.813 233 L CB 0.000 42.111 42.059 0.087 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502