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_F 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 -0.539 0.000 0.831 8 Y N 2.002 122.265 120.300 -0.062 0.000 2.457 8 Y HA 0.203 4.752 4.550 -0.001 0.000 0.263 8 Y C 1.042 176.853 175.900 -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 0.051 0.000 1.097 8 Y HN 0.489 nan 8.280 nan 0.000 0.523 9 D N -1.231 119.104 120.400 -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 0.000 53.952 54.000 -0.081 0.000 0.828 9 D CB 0.177 40.885 40.800 -0.155 0.000 1.049 9 D HN 0.071 nan 8.370 nan 0.000 0.490 10 R N 0.181 120.742 120.500 0.102 0.000 2.307 10 R HA 0.458 4.797 4.340 -0.001 0.000 0.200 10 R C 0.399 176.763 176.300 0.107 0.000 0.893 10 R CA 0.112 56.268 56.100 0.093 0.000 1.042 10 R CB 0.791 31.102 30.300 0.019 0.000 1.059 10 R HN 0.205 nan 8.270 nan 0.000 0.530 11 A N 0.649 123.531 122.820 0.104 0.000 2.393 11 A HA 0.479 4.798 4.320 -0.001 0.000 0.306 11 A C 0.257 177.883 177.584 0.070 0.000 1.050 11 A CA -0.582 51.501 52.037 0.076 0.000 0.724 11 A CB 1.323 20.352 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 4.175 4.170 -0.001 0.000 0.277 12 I C 1.175 177.267 176.117 -0.041 0.000 1.268 12 I CA 1.130 62.431 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 -0.325 114.211 114.554 -0.030 0.000 2.814 13 T HA 0.552 4.901 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 0.718 69.565 68.868 -0.035 0.000 0.902 13 T HN 0.067 nan 8.240 nan 0.000 0.528 14 V N 2.483 122.271 119.914 -0.210 0.000 2.913 14 V HA -0.073 4.046 4.120 -0.001 0.000 0.425 14 V C -0.628 175.370 176.094 -0.161 0.000 0.684 14 V CA -1.089 61.136 62.300 -0.126 0.000 1.956 14 V CB -1.348 30.475 31.823 0.000 0.000 2.454 14 V HN 0.896 nan 8.190 nan 0.000 0.485 15 F N 3.703 123.649 119.950 -0.007 0.000 2.399 15 F HA 0.606 5.132 4.527 -0.001 0.000 0.342 15 F C 1.226 177.022 175.800 -0.006 0.000 1.106 15 F CA 0.634 58.609 58.000 -0.041 0.000 1.196 15 F CB 1.631 40.598 39.000 -0.055 0.000 1.163 15 F HN 0.715 nan 8.300 nan 0.000 0.547 16 S N 2.645 118.439 115.700 0.157 0.000 2.632 16 S HA 0.311 4.780 4.470 -0.001 0.000 0.267 16 S C -2.031 172.550 174.600 -0.033 0.000 1.276 16 S CA -1.212 57.047 58.200 0.099 0.000 0.998 16 S CB 1.121 64.403 63.200 0.136 0.000 0.953 16 S HN 0.386 nan 8.310 nan 0.000 0.547 17 P HA -0.080 nan 4.420 nan 0.000 0.224 17 P C 0.390 177.615 177.300 -0.126 0.000 1.142 17 P CA 1.096 64.081 63.100 -0.192 0.000 0.778 17 P CB -0.112 31.374 31.700 -0.356 0.000 0.764 18 D N -2.980 117.356 120.400 -0.107 0.000 2.395 18 D HA 0.151 4.791 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 54.045 54.000 -0.087 0.000 0.835 18 D CB -0.225 40.541 40.800 -0.058 0.000 0.965 18 D HN 0.100 nan 8.370 nan 0.000 0.505 19 G N 1.371 110.114 108.800 -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 -0.217 174.672 174.900 -0.019 0.000 1.082 19 G CA -0.406 44.638 45.100 -0.095 0.000 0.863 19 G HN 0.384 nan 8.290 nan 0.000 0.495 20 R N -1.058 119.401 120.500 -0.068 0.000 2.673 20 R HA 0.553 4.892 4.340 -0.001 0.000 0.281 20 R C -0.473 175.630 176.300 -0.328 0.000 0.991 20 R CA -1.156 54.798 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 4.079 125.128 121.223 -0.291 0.000 2.358 21 L HA 0.196 4.535 4.340 -0.001 0.000 0.274 21 L C 0.734 177.399 176.870 -0.341 0.000 1.136 21 L CA 0.101 54.762 54.840 -0.298 0.000 0.970 21 L CB -0.715 41.192 42.059 -0.253 0.000 1.314 21 L HN 0.721 nan 8.230 nan 0.000 0.427 22 F N 0.404 120.209 119.950 -0.242 0.000 2.154 22 F HA -0.256 4.270 4.527 -0.001 0.000 0.301 22 F C 2.347 177.688 175.800 -0.764 0.000 1.087 22 F CA 1.361 59.058 58.000 -0.505 0.000 1.274 22 F CB -0.151 38.563 39.000 -0.477 0.000 1.009 22 F HN 0.512 nan 8.300 nan 0.000 0.485 23 Q N -0.089 119.545 119.800 -0.277 0.000 2.096 23 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 23 Q C 2.684 178.622 176.000 -0.102 0.000 0.982 23 Q CA 1.410 57.112 55.803 -0.169 0.000 0.850 23 Q CB -1.107 27.602 28.738 -0.049 0.000 0.901 23 Q HN 0.361 nan 8.270 nan 0.000 0.422 24 V N 1.297 121.145 119.914 -0.110 0.000 2.515 24 V HA -0.207 3.913 4.120 -0.001 0.000 0.250 24 V C 1.990 178.068 176.094 -0.027 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 -0.346 119.804 120.200 -0.082 0.000 2.015 25 E HA -0.195 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 1.539 57.946 56.400 0.011 0.000 0.802 25 E CB -0.665 29.034 29.700 -0.001 0.000 0.759 25 E HN 0.671 nan 8.360 nan 0.000 0.447 26 Y N 1.126 121.488 120.300 0.105 0.000 2.193 26 Y HA -0.176 4.374 4.550 -0.001 0.000 0.285 26 Y C 2.472 178.402 175.900 0.050 0.000 1.166 26 Y CA 0.490 58.637 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 0.495 123.434 122.820 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 0.076 0.000 0.827 27 A HN 0.416 nan 8.150 nan 0.000 0.443 28 R N -0.404 120.150 120.500 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 1.483 57.626 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 0.733 120.993 120.200 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 58.081 56.400 0.081 0.000 0.809 29 E CB -0.466 29.291 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 -0.208 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 2.430 54.489 52.037 0.037 0.000 0.636 30 A CB -0.942 18.082 19.000 0.041 0.000 0.815 30 A HN 0.248 nan 8.150 nan 0.000 0.449 31 V N -2.026 117.906 119.914 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 -0.777 31.055 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 -0.106 4.213 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 1.907 58.202 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 0.752 121.157 120.400 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 32.864 32.500 0.006 0.000 0.849 33 K HN 0.129 nan 8.250 nan 0.000 0.509 34 G N 0.259 109.056 108.800 -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 -0.448 174.442 174.900 -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 0.215 58.399 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 1.118 115.649 114.554 -0.038 0.000 2.829 36 T HA 0.696 5.046 4.350 -0.001 0.000 0.282 36 T C -0.641 174.022 174.700 -0.062 0.000 0.990 36 T CA -0.011 62.061 62.100 -0.047 0.000 1.028 36 T CB 0.604 69.448 68.868 -0.039 0.000 0.951 36 T HN 0.950 nan 8.240 nan 0.000 0.460 37 A N 3.893 126.667 122.820 -0.077 0.000 2.606 37 A HA 0.872 5.192 4.320 -0.001 0.000 0.293 37 A C -1.330 176.190 177.584 -0.108 0.000 1.082 37 A CA -0.891 51.091 52.037 -0.092 0.000 0.685 37 A CB 1.195 20.138 19.000 -0.095 0.000 1.284 37 A HN 1.284 nan 8.150 nan 0.000 0.408 38 L N -1.914 119.241 121.223 -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 54.414 54.840 -0.129 0.000 0.920 38 L CB 1.548 43.530 42.059 -0.129 0.000 1.529 38 L HN 1.643 nan 8.230 nan 0.000 0.399 39 G N 0.252 108.982 108.800 -0.116 0.000 2.623 39 G HA2 0.723 4.683 3.960 -0.001 0.000 0.290 39 G HA3 0.723 4.683 3.960 -0.001 0.000 0.290 39 G C -1.557 173.298 174.900 -0.074 0.000 1.437 39 G CA -0.353 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 -0.914 118.677 119.600 -0.014 0.000 2.605 40 M HA 0.579 5.059 4.480 -0.001 0.000 0.281 40 M C -1.619 174.715 176.300 0.058 0.000 1.166 40 M CA -1.076 54.223 55.300 -0.002 0.000 0.875 40 M CB 1.889 34.529 32.600 0.066 0.000 1.732 40 M HN 0.333 nan 8.290 nan 0.000 0.504 41 K N 1.428 121.847 120.400 0.032 0.000 2.154 41 K HA 0.731 5.050 4.320 -0.001 0.000 0.264 41 K C -1.054 175.637 176.600 0.152 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 0.571 nan 8.250 nan 0.000 0.469 42 F N -1.175 118.824 119.950 0.081 0.000 3.205 42 F HA 0.607 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 -0.725 57.314 58.000 0.066 0.000 0.998 42 F CB -0.336 38.690 39.000 0.043 0.000 1.531 42 F HN 0.493 nan 8.300 nan 0.000 0.521 43 A N 0.784 123.996 122.820 0.652 0.000 1.906 43 A HA -0.344 3.975 4.320 -0.001 0.000 0.236 43 A C 1.162 178.850 177.584 0.173 0.000 1.793 43 A CA 2.854 55.114 52.037 0.372 0.000 0.813 43 A CB -1.632 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 -1.815 116.973 118.700 0.146 0.000 2.547 44 N HA 0.428 5.167 4.740 -0.001 0.000 0.285 44 N C -0.150 175.263 175.510 -0.162 0.000 1.600 44 N CA 0.284 53.328 53.050 -0.010 0.000 0.872 44 N CB 0.692 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 -0.274 108.190 108.800 -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 44.395 45.100 -0.730 0.000 0.843 45 G HN 0.083 nan 8.290 nan 0.000 0.486 46 V N -0.183 119.196 119.914 -0.892 0.000 3.120 46 V HA 0.831 4.950 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 -0.431 61.555 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 1.482 nan 8.190 nan 0.000 0.434 47 L N 3.656 124.951 121.223 0.120 0.000 2.350 47 L HA 0.939 5.278 4.340 -0.001 0.000 0.260 47 L C -1.936 174.982 176.870 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 0.627 nan 8.230 nan 0.000 0.416 48 L N 2.756 124.006 121.223 0.045 0.000 2.381 48 L HA 0.777 5.116 4.340 -0.001 0.000 0.268 48 L C -1.127 175.688 176.870 -0.093 0.000 0.997 48 L CA -0.354 54.474 54.840 -0.020 0.000 0.818 48 L CB 1.970 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 1.980 122.485 120.570 -0.109 0.000 2.649 49 I HA 0.654 4.824 4.170 -0.001 0.000 0.289 49 I C -1.403 174.649 176.117 -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 5.033 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 64.370 63.200 -0.076 0.000 1.062 50 S HN 0.696 nan 8.310 nan 0.000 0.483 51 D N 2.557 122.923 120.400 -0.056 0.000 2.336 51 D HA 0.159 4.798 4.640 -0.001 0.000 0.249 51 D C -0.371 175.909 176.300 -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 41.296 40.800 -0.036 0.000 1.076 51 D HN 0.455 nan 8.370 nan 0.000 0.483 52 K N 4.093 124.477 120.400 -0.027 0.000 2.184 52 K HA 0.133 4.452 4.320 -0.001 0.000 0.259 52 K C -0.275 176.317 176.600 -0.013 0.000 1.119 52 K CA -0.466 55.809 56.287 -0.020 0.000 0.991 52 K CB 0.109 32.599 32.500 -0.017 0.000 1.522 52 K HN 0.240 nan 8.250 nan 0.000 0.405 53 K N 2.679 123.071 120.400 -0.013 0.000 2.284 53 K HA 0.141 4.460 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 -0.371 55.910 56.287 -0.009 0.000 0.910 53 K CB 1.647 34.141 32.500 -0.009 0.000 1.088 53 K HN 0.194 nan 8.250 nan 0.000 0.478 54 V N 3.224 123.136 119.914 -0.004 0.000 2.850 54 V HA 0.388 4.507 4.120 -0.001 0.000 0.315 54 V C 0.388 176.482 176.094 -0.001 0.000 1.064 54 V CA -0.317 61.981 62.300 -0.002 0.000 0.979 54 V CB 1.761 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 2.479 122.979 120.500 -0.001 0.000 1.747 55 R HA 0.429 4.768 4.340 -0.001 0.000 0.136 55 R C 1.024 177.324 176.300 0.001 0.000 2.116 55 R CA 1.006 57.106 56.100 -0.000 0.000 1.739 55 R CB -0.578 29.721 30.300 -0.001 0.000 1.333 55 R HN 0.737 nan 8.270 nan 0.000 0.480 56 S N 0.220 115.921 115.700 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 -0.104 58.096 58.200 0.001 0.000 1.021 56 S CB 0.465 63.665 63.200 0.001 0.000 0.887 56 S HN 0.391 nan 8.310 nan 0.000 0.542 57 R N 1.852 122.354 120.500 0.002 0.000 2.193 57 R HA 0.050 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 0.541 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 0.769 121.993 121.223 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 -0.308 41.752 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 61.211 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 5.053 125.254 120.200 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 56.235 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 -0.130 119.671 119.800 0.003 0.000 2.375 61 Q HA -0.433 3.906 4.340 -0.001 0.000 0.443 61 Q C 1.257 177.259 176.000 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 27.388 28.738 0.006 0.000 2.600 61 Q HN 0.371 nan 8.270 nan 0.000 0.974 62 N N 0.672 119.375 118.700 0.004 0.000 2.144 62 N HA -0.250 4.490 4.740 -0.001 0.000 0.195 62 N C 1.299 176.809 175.510 -0.001 0.000 1.006 62 N CA 2.431 55.483 53.050 0.003 0.000 0.880 62 N CB -0.452 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 0.701 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 2.673 123.239 120.570 -0.006 0.000 2.571 64 I HA 0.062 4.231 4.170 -0.001 0.000 0.282 64 I C -0.456 175.652 176.117 -0.015 0.000 1.085 64 I CA -0.230 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 3.835 124.025 120.200 -0.017 0.000 2.299 65 E HA 0.028 4.377 4.350 -0.001 0.000 0.272 65 E C 0.415 176.994 176.600 -0.034 0.000 1.043 65 E CA 0.161 56.547 56.400 -0.025 0.000 0.895 65 E CB 1.145 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 2.073 122.447 120.400 -0.043 0.000 2.242 66 K HA 0.219 4.538 4.320 -0.001 0.000 0.200 66 K C 0.778 177.334 176.600 -0.073 0.000 1.050 66 K CA 0.333 56.588 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 2.624 123.147 120.570 -0.079 0.000 2.312 67 I HA 0.058 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 -0.119 61.117 61.300 -0.106 0.000 1.293 67 I CB 1.020 38.953 38.000 -0.112 0.000 1.403 67 I HN 0.118 nan 8.210 nan 0.000 0.484 68 Q N 5.977 125.710 119.800 -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 -0.886 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 0.548 nan 8.270 nan 0.000 0.447 69 L N 2.682 123.846 121.223 -0.098 0.000 2.350 69 L HA 0.276 4.616 4.340 -0.001 0.000 0.275 69 L C 0.733 177.592 176.870 -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 0.556 121.138 120.570 0.020 0.000 3.339 70 I HA 0.123 4.293 4.170 -0.001 0.000 0.285 70 I C -0.129 176.021 176.117 0.054 0.000 1.201 70 I CA 0.349 61.680 61.300 0.052 0.000 1.434 70 I CB 0.472 38.530 38.000 0.096 0.000 1.152 70 I HN 0.691 nan 8.210 nan 0.000 0.443 71 D N -1.278 119.172 120.400 0.083 0.000 2.728 71 D HA -0.003 4.637 4.640 -0.001 0.000 0.249 71 D C -0.248 176.165 176.300 0.187 0.000 1.225 71 D CA -0.472 53.601 54.000 0.121 0.000 0.748 71 D CB 0.711 41.585 40.800 0.123 0.000 1.326 71 D HN -0.169 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 0.452 176.843 176.300 0.151 0.000 0.988 72 D CA 1.478 55.587 54.000 0.180 0.000 0.912 72 D CB -0.001 40.892 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 0.270 176.342 175.900 0.288 0.000 1.146 73 Y CA -0.440 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 -0.268 nan 8.280 nan 0.000 0.526 74 V N 0.308 120.492 119.914 0.451 0.000 2.711 74 V HA 0.904 5.023 4.120 -0.001 0.000 0.304 74 V C -1.373 174.834 176.094 0.188 0.000 1.097 74 V CA -0.608 61.922 62.300 0.384 0.000 0.906 74 V CB 1.191 33.166 31.823 0.253 0.000 1.015 74 V HN 0.079 nan 8.190 nan 0.000 0.427 75 A N 5.053 127.928 122.820 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 -0.002 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 2.376 nan 8.150 nan 0.000 0.427 76 A N -0.634 122.137 122.820 -0.082 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 -0.329 51.600 52.037 -0.179 0.000 0.691 76 A CB 1.365 20.172 19.000 -0.323 0.000 1.291 76 A HN 2.119 nan 8.150 nan 0.000 0.404 77 V N 0.466 120.237 119.914 -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 0.257 62.449 62.300 -0.181 0.000 0.921 77 V CB 2.103 33.842 31.823 -0.141 0.000 1.009 77 V HN 1.317 nan 8.190 nan 0.000 0.426 78 T N 3.537 118.000 114.554 -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 61.841 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 0.760 116.418 115.700 -0.070 0.000 2.603 79 S HA 0.759 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 0.632 63.802 63.200 -0.051 0.000 1.078 79 S HN 1.548 nan 8.310 nan 0.000 0.477 80 G N 3.096 111.888 108.800 -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 -1.751 173.153 174.900 0.006 0.000 1.340 80 G CA -0.939 44.163 45.100 0.002 0.000 1.056 80 G HN 0.751 nan 8.290 nan 0.000 0.471 81 L N 2.135 123.368 121.223 0.017 0.000 2.597 81 L HA 0.098 4.438 4.340 -0.001 0.000 0.271 81 L C 2.433 179.312 176.870 0.016 0.000 1.157 81 L CA 0.951 55.802 54.840 0.017 0.000 0.928 81 L CB 0.206 42.279 42.059 0.023 0.000 1.216 81 L HN 0.811 nan 8.230 nan 0.000 0.481 82 V N 6.004 125.922 119.914 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 2.457 64.760 62.300 0.006 0.000 1.030 82 V CB -0.129 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 -0.384 122.447 122.820 0.019 0.000 1.873 83 A HA -0.319 4.001 4.320 -0.001 0.000 0.218 83 A C 1.926 179.539 177.584 0.048 0.000 1.193 83 A CA 2.486 54.540 52.037 0.028 0.000 0.629 83 A CB -1.241 17.773 19.000 0.023 0.000 0.826 83 A HN 0.673 nan 8.150 nan 0.000 0.447 84 D N -0.194 120.243 120.400 0.061 0.000 2.133 84 D HA -0.071 4.569 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 1.641 55.715 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 0.585 123.430 122.820 0.041 0.000 1.877 85 A HA -0.209 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 1.763 53.804 52.037 0.006 0.000 0.620 85 A CB -0.550 18.444 19.000 -0.011 0.000 0.822 85 A HN 0.150 nan 8.150 nan 0.000 0.443 86 R N -0.427 120.084 120.500 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 2.177 58.291 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 0.973 120.919 119.914 0.054 0.000 2.380 87 V HA -0.213 3.906 4.120 -0.001 0.000 0.251 87 V C 2.119 178.249 176.094 0.060 0.000 1.063 87 V CA 1.946 64.290 62.300 0.073 0.000 1.055 87 V CB -0.342 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 -0.014 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 1.775 56.568 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 -0.737 119.219 119.914 0.070 0.000 2.244 89 V HA -0.262 3.857 4.120 -0.001 0.000 0.244 89 V C 2.176 178.329 176.094 0.098 0.000 1.042 89 V CA 1.874 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 -0.504 119.945 120.400 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 0.065 0.000 0.846 90 D CB -0.264 40.573 40.800 0.062 0.000 0.941 90 D HN 0.455 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 4.307 4.527 -0.001 0.000 0.298 91 F C 2.232 178.020 175.800 -0.019 0.000 1.113 91 F CA 1.858 59.847 58.000 -0.019 0.000 1.214 91 F CB -0.371 38.599 39.000 -0.051 0.000 0.978 91 F HN -0.055 nan 8.300 nan 0.000 0.474 92 A N 0.585 123.405 122.820 0.000 0.000 1.940 92 A HA -0.200 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 1.786 53.765 52.037 -0.096 0.000 0.631 92 A CB -0.799 18.262 19.000 0.101 0.000 0.814 92 A HN 0.489 nan 8.150 nan 0.000 0.446 93 R N -0.258 120.201 120.500 -0.069 0.000 2.082 93 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 93 R C 2.298 178.535 176.300 -0.105 0.000 1.136 93 R CA 1.960 58.026 56.100 -0.056 0.000 0.935 93 R CB -0.705 29.585 30.300 -0.017 0.000 0.842 93 R HN 0.821 nan 8.270 nan 0.000 0.430 94 I N -1.862 118.620 120.570 -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 1.742 62.950 61.300 -0.154 0.000 1.404 94 I CB -0.374 37.543 38.000 -0.138 0.000 1.071 94 I HN 0.020 nan 8.210 nan 0.000 0.419 95 S N 1.222 116.686 115.700 -0.392 0.000 2.383 95 S HA -0.130 4.339 4.470 -0.001 0.000 0.229 95 S C 2.216 176.680 174.600 -0.226 0.000 1.030 95 S CA 1.415 59.367 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 1.263 123.974 122.820 -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 18.101 19.000 -0.074 0.000 0.827 96 A HN 0.529 nan 8.150 nan 0.000 0.443 97 Q N -0.074 119.684 119.800 -0.071 0.000 2.112 97 Q HA -0.262 4.078 4.340 -0.001 0.000 0.206 97 Q C 2.178 178.154 176.000 -0.040 0.000 0.987 97 Q CA 2.050 57.825 55.803 -0.045 0.000 0.858 97 Q CB -0.639 28.073 28.738 -0.044 0.000 0.905 97 Q HN 0.826 nan 8.270 nan 0.000 0.420 98 Q N 0.268 120.033 119.800 -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 0.891 121.097 120.200 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 0.104 0.000 0.988 99 E CA 1.083 57.535 56.400 0.086 0.000 0.804 99 E CB 0.175 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 0.018 120.436 120.400 0.030 0.000 2.026 100 K HA -0.121 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 1.350 57.650 56.287 0.021 0.000 0.929 100 K CB -0.318 32.178 32.500 -0.006 0.000 0.713 100 K HN 0.090 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 2.383 64.679 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 -2.323 112.216 114.554 -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 1.322 63.335 62.100 -0.145 0.000 1.149 102 T CB -0.464 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 1.245 121.525 120.300 -0.034 0.000 2.517 103 Y HA 0.386 4.936 4.550 -0.000 0.000 0.281 103 Y C 2.283 178.163 175.900 -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 -0.269 108.591 108.800 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 0.315 45.441 45.100 0.042 0.000 0.632 104 G HN 0.441 nan 8.290 nan 0.000 0.529 105 S N -1.170 114.554 115.700 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 -0.247 57.940 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 7.273 128.452 121.223 -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 55.335 54.840 -0.090 0.000 1.113 106 L CB -0.040 41.972 42.059 -0.077 0.000 1.352 106 L HN 0.693 nan 8.230 nan 0.000 0.433 107 V N 4.278 124.122 119.914 -0.117 0.000 2.307 107 V HA -0.029 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 0.063 118.699 118.700 -0.106 0.000 2.479 108 N HA 0.224 4.963 4.740 -0.001 0.000 0.261 108 N C 0.439 175.893 175.510 -0.093 0.000 0.979 108 N CA -0.134 52.868 53.050 -0.079 0.000 0.930 108 N CB 1.381 39.817 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 2.394 109 I HA -0.170 4.000 4.170 -0.001 0.000 0.251 109 I C 1.916 177.906 176.117 -0.211 0.000 1.136 109 I CA 1.289 62.549 61.300 -0.066 0.000 1.425 109 I CB 0.167 38.204 38.000 0.062 0.000 1.079 109 I HN 0.692 nan 8.210 nan 0.000 0.425 110 E N 1.038 121.102 120.200 -0.227 0.000 2.114 110 E HA -0.347 4.002 4.350 -0.001 0.000 0.199 110 E C 1.934 178.261 176.600 -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 0.341 118.877 118.700 -0.275 0.000 2.120 111 N HA -0.176 4.564 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 1.132 54.047 53.050 -0.226 0.000 0.852 111 N CB -0.146 38.233 38.487 -0.180 0.000 1.003 111 N HN 0.215 nan 8.380 nan 0.000 0.424 112 L N 1.249 122.307 121.223 -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 -0.419 0.000 1.073 112 L CA 1.443 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 -0.493 119.068 119.914 -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 31.000 31.823 -0.689 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 2.204 58.397 56.287 -0.157 0.000 0.927 114 K CB -0.326 32.088 32.500 -0.143 0.000 0.713 114 K HN 0.440 nan 8.250 nan 0.000 0.443 115 R N 0.757 121.216 120.500 -0.068 0.000 2.080 115 R HA -0.137 4.202 4.340 -0.001 0.000 0.236 115 R C 2.266 178.655 176.300 0.148 0.000 1.137 115 R CA 1.489 57.618 56.100 0.048 0.000 0.943 115 R CB -0.497 29.832 30.300 0.048 0.000 0.846 115 R HN 0.096 nan 8.270 nan 0.000 0.431 116 V N 0.782 120.780 119.914 0.140 0.000 2.490 116 V HA -0.192 3.928 4.120 -0.001 0.000 0.250 116 V C 2.137 178.231 176.094 -0.001 0.000 1.061 116 V CA 2.081 64.484 62.300 0.171 0.000 1.064 116 V CB -0.370 31.551 31.823 0.164 0.000 0.670 116 V HN 0.546 nan 8.190 nan 0.000 0.461 117 A N -0.350 122.469 122.820 -0.000 0.000 1.877 117 A HA -0.228 4.091 4.320 -0.001 0.000 0.216 117 A C 1.958 179.548 177.584 0.010 0.000 1.186 117 A CA 1.984 54.026 52.037 0.009 0.000 0.620 117 A CB -0.809 18.197 19.000 0.010 0.000 0.822 117 A HN 0.603 nan 8.150 nan 0.000 0.443 118 D N -0.696 119.714 120.400 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 1.120 55.144 54.000 0.041 0.000 0.839 118 D CB -0.317 40.512 40.800 0.048 0.000 0.948 118 D HN 0.340 nan 8.370 nan 0.000 0.460 119 Q N 0.021 119.804 119.800 -0.029 0.000 2.045 119 Q HA -0.121 4.219 4.340 -0.001 0.000 0.206 119 Q C 2.270 178.298 176.000 0.048 0.000 0.991 119 Q CA 1.195 56.932 55.803 -0.110 0.000 0.851 119 Q CB -0.274 28.128 28.738 -0.561 0.000 0.911 119 Q HN 0.394 nan 8.270 nan 0.000 0.418 120 M N 0.001 119.577 119.600 -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 1.308 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 0.095 nan 8.290 nan 0.000 0.415 121 Q N 1.085 120.962 119.800 0.127 0.000 2.170 121 Q HA -0.206 4.133 4.340 -0.001 0.000 0.203 121 Q C 1.748 177.837 176.000 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 -0.820 119.122 119.800 0.236 0.000 2.061 122 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 122 Q C 1.584 177.735 176.000 0.252 0.000 0.984 122 Q CA 1.530 57.502 55.803 0.281 0.000 0.846 122 Q CB -0.149 28.770 28.738 0.300 0.000 0.902 122 Q HN 0.479 nan 8.270 nan 0.000 0.421 123 Y N -0.150 120.226 120.300 0.126 0.000 2.680 123 Y HA -0.079 4.471 4.550 -0.001 0.000 0.303 123 Y C 2.156 178.059 175.900 0.005 0.000 1.166 123 Y CA 0.799 58.939 58.100 0.067 0.000 1.344 123 Y CB -0.257 38.212 38.460 0.014 0.000 1.002 123 Y HN 0.052 nan 8.280 nan 0.000 0.537 124 T N -0.427 114.201 114.554 0.123 0.000 3.023 124 T HA -0.131 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 1.557 63.659 62.100 0.004 0.000 1.129 124 T CB -0.020 68.847 68.868 -0.000 0.000 0.899 124 T HN 0.635 nan 8.240 nan 0.000 0.491 125 Q N -1.337 118.371 119.800 -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 -0.124 28.397 28.738 -0.362 0.000 1.158 125 Q HN 0.352 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 4.806 4.550 -0.001 0.000 0.386 126 Y C 1.616 177.446 175.900 -0.117 0.000 1.054 126 Y CA 0.986 59.012 58.100 -0.123 0.000 2.020 126 Y CB -0.627 37.724 38.460 -0.182 0.000 2.171 126 Y HN 0.460 nan 8.280 nan 0.000 0.415 127 G N 0.878 109.675 108.800 -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 -0.278 108.520 108.800 -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 -0.176 174.715 174.900 -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 1.604 121.516 119.914 -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 6.484 127.006 120.500 0.038 0.000 2.438 130 R HA 0.490 4.830 4.340 -0.001 0.000 0.287 130 R C -2.352 173.927 176.300 -0.036 0.000 1.077 130 R CA -0.988 55.116 56.100 0.005 0.000 1.034 130 R CB 1.248 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 -1.185 175.996 177.300 -0.198 0.000 1.244 131 P CA 0.064 63.134 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 -0.068 120.167 120.300 -0.107 0.000 2.531 132 Y HA 0.312 4.861 4.550 -0.001 0.000 0.347 132 Y C 1.671 177.540 175.900 -0.052 0.000 1.024 132 Y CA 0.308 58.335 58.100 -0.122 0.000 1.306 132 Y CB -0.300 38.054 38.460 -0.176 0.000 1.149 132 Y HN 0.339 nan 8.280 nan 0.000 0.527 133 G N 3.550 112.394 108.800 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 -0.880 174.057 174.900 0.062 0.000 0.801 133 G CA -0.054 45.083 45.100 0.061 0.000 1.978 133 G HN 0.548 nan 8.290 nan 0.000 0.591 134 V N -0.267 119.686 119.914 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 2.105 33.945 31.823 0.028 0.000 1.115 134 V HN 0.344 nan 8.190 nan 0.000 0.442 135 S N 4.164 119.859 115.700 -0.009 0.000 2.570 135 S HA 1.015 5.484 4.470 -0.001 0.000 0.286 135 S C -1.384 173.172 174.600 -0.074 0.000 1.099 135 S CA -0.574 57.613 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 1.307 nan 8.310 nan 0.000 0.480 136 L N 0.312 121.468 121.223 -0.112 0.000 2.720 136 L HA 0.770 5.109 4.340 -0.001 0.000 0.261 136 L C -1.063 175.625 176.870 -0.303 0.000 1.046 136 L CA -1.022 53.673 54.840 -0.241 0.000 0.886 136 L CB 0.609 42.462 42.059 -0.343 0.000 1.493 136 L HN 0.749 nan 8.230 nan 0.000 0.407 137 I N -1.810 118.517 120.570 -0.406 0.000 2.582 137 I HA 0.768 4.937 4.170 -0.001 0.000 0.292 137 I C -1.563 174.289 176.117 -0.440 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 4.209 124.225 119.950 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 57.525 58.000 0.127 0.000 1.013 138 F CB 2.089 41.178 39.000 0.147 0.000 1.136 138 F HN 0.726 nan 8.300 nan 0.000 0.470 139 A N 1.679 124.680 122.820 0.303 0.000 2.486 139 A HA 0.955 5.274 4.320 -0.001 0.000 0.300 139 A C -0.441 177.343 177.584 0.333 0.000 1.048 139 A CA -0.136 52.054 52.037 0.255 0.000 0.696 139 A CB 1.656 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 0.488 4.448 3.960 -0.001 0.000 0.296 140 G HA3 0.488 4.448 3.960 -0.001 0.000 0.296 140 G C -1.781 173.166 174.900 0.080 0.000 1.356 140 G CA -0.133 45.084 45.100 0.194 0.000 0.833 140 G HN 1.480 nan 8.290 nan 0.000 0.552 141 I N 1.574 122.182 120.570 0.064 0.000 2.406 141 I HA 0.561 4.731 4.170 -0.001 0.000 0.290 141 I C -1.090 175.080 176.117 0.088 0.000 0.999 141 I CA -0.657 60.669 61.300 0.044 0.000 1.124 141 I CB 1.403 39.401 38.000 -0.004 0.000 1.289 141 I HN 0.843 nan 8.210 nan 0.000 0.441 142 D N 5.358 125.792 120.400 0.057 0.000 2.666 142 D HA 0.140 4.779 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 -0.239 53.779 54.000 0.028 0.000 1.096 142 D CB 0.574 41.394 40.800 0.032 0.000 1.260 142 D HN 0.464 nan 8.370 nan 0.000 0.633 143 Q N -0.671 119.119 119.800 -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 57.504 55.803 -0.021 0.000 0.862 143 Q CB -0.368 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 -1.309 119.263 120.570 0.003 0.000 2.716 144 I HA 0.170 4.339 4.170 -0.001 0.000 0.259 144 I C 1.196 177.317 176.117 0.006 0.000 1.172 144 I CA 0.575 61.880 61.300 0.009 0.000 1.478 144 I CB 0.023 38.037 38.000 0.022 0.000 1.104 144 I HN 0.332 nan 8.210 nan 0.000 0.439 145 G N 0.351 109.156 108.800 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 -3.094 171.800 174.900 -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 0.274 63.328 63.100 -0.077 0.000 0.765 146 P CB 0.483 32.088 31.700 -0.158 0.000 0.828 147 R N 2.386 122.875 120.500 -0.019 0.000 2.725 147 R HA 0.715 5.054 4.340 -0.001 0.000 0.277 147 R C -1.395 174.871 176.300 -0.058 0.000 0.987 147 R CA -1.113 54.962 56.100 -0.042 0.000 0.901 147 R CB 1.956 32.336 30.300 0.132 0.000 1.207 147 R HN 0.297 nan 8.270 nan 0.000 0.463 148 L N 2.664 123.720 121.223 -0.280 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 -0.311 54.420 54.840 -0.182 0.000 0.831 148 L CB 1.286 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 2.751 122.813 119.950 0.187 0.000 2.603 149 F HA 0.669 5.195 4.527 -0.001 0.000 0.317 149 F C -0.417 175.502 175.800 0.197 0.000 1.066 149 F CA -0.620 57.526 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 0.073 120.722 120.400 0.417 0.000 2.547 150 D HA 0.528 5.167 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 1.861 42.650 40.800 -0.018 0.000 1.478 150 D HN 0.638 nan 8.370 nan 0.000 0.471 151 C N 2.086 121.476 119.300 0.151 0.000 2.782 151 C HA 0.570 5.030 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 4.136 124.582 120.400 0.078 0.000 2.442 152 D HA 0.466 5.105 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 -1.741 52.292 54.000 0.055 0.000 1.017 152 D CB 0.846 41.679 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 0.931 178.270 177.300 0.065 0.000 1.144 153 P CA 1.871 65.011 63.100 0.067 0.000 0.783 153 P CB 0.055 31.794 31.700 0.064 0.000 0.771 154 A N -1.059 121.791 122.820 0.050 0.000 2.167 154 A HA 0.353 4.672 4.320 -0.001 0.000 0.214 154 A C 1.791 179.405 177.584 0.050 0.000 1.151 154 A CA 1.065 53.127 52.037 0.041 0.000 0.735 154 A CB -1.154 17.863 19.000 0.028 0.000 0.802 154 A HN 0.255 nan 8.150 nan 0.000 0.467 155 G N -1.686 107.148 108.800 0.057 0.000 2.157 155 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.239 155 G HA3 -0.209 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 45.451 45.100 0.056 0.000 0.650 155 G HN 0.639 nan 8.290 nan 0.000 0.527 156 T N 1.142 115.734 114.554 0.064 0.000 2.884 156 T HA 0.551 4.900 4.350 -0.001 0.000 0.298 156 T C 0.282 175.045 174.700 0.104 0.000 0.998 156 T CA 0.541 62.684 62.100 0.072 0.000 1.124 156 T CB 1.987 70.895 68.868 0.067 0.000 0.931 156 T HN 0.777 nan 8.240 nan 0.000 0.531 157 I N 2.596 123.234 120.570 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 1.905 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 4.559 123.446 118.700 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 1.941 40.420 38.487 -0.014 0.000 1.619 158 N HN 0.588 nan 8.380 nan 0.000 0.476 159 E N 1.056 121.236 120.200 -0.033 0.000 2.216 159 E HA 0.354 4.704 4.350 -0.001 0.000 0.279 159 E C -1.243 175.139 176.600 -0.362 0.000 0.997 159 E CA -0.350 55.839 56.400 -0.353 0.000 0.817 159 E CB 0.708 30.083 29.700 -0.540 0.000 1.096 159 E HN 0.427 nan 8.360 nan 0.000 0.393 160 Y N 2.323 122.453 120.300 -0.285 0.000 2.650 160 Y HA 0.291 4.841 4.550 -0.001 0.000 0.331 160 Y C 0.867 176.635 175.900 -0.219 0.000 1.082 160 Y CA -0.897 57.082 58.100 -0.202 0.000 1.171 160 Y CB 1.149 39.509 38.460 -0.167 0.000 1.326 160 Y HN 0.494 nan 8.280 nan 0.000 0.513 161 K N 0.498 120.878 120.400 -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 0.719 56.926 56.287 -0.132 0.000 0.988 161 K CB 0.681 33.102 32.500 -0.131 0.000 0.880 161 K HN 0.672 nan 8.250 nan 0.000 0.513 162 A N -0.988 121.673 122.820 -0.265 0.000 2.590 162 A HA 0.542 4.861 4.320 -0.001 0.000 0.296 162 A C -0.898 176.562 177.584 -0.205 0.000 1.050 162 A CA -0.255 51.590 52.037 -0.321 0.000 0.697 162 A CB 1.074 19.667 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 -0.279 0.000 1.667 163 T CA 0.679 62.566 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 0.981 5.300 4.320 -0.001 0.000 0.289 164 A C -1.699 175.783 177.584 -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 20.471 19.000 -0.124 0.000 1.290 164 A HN 1.129 nan 8.150 nan 0.000 0.419 165 I N -2.180 118.316 120.570 -0.124 0.000 3.021 165 I HA 0.675 4.845 4.170 -0.001 0.000 0.305 165 I C 0.378 176.453 176.117 -0.070 0.000 1.434 165 I CA 1.225 62.467 61.300 -0.097 0.000 0.969 165 I CB 1.869 39.801 38.000 -0.114 0.000 1.328 165 I HN 2.312 nan 8.210 nan 0.000 0.486 166 G N 2.157 110.927 108.800 -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 0.479 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 -0.132 115.556 115.700 -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 2.401 60.595 58.200 -0.010 0.000 1.025 167 S CB -0.991 62.204 63.200 -0.009 0.000 0.996 167 S HN 2.082 nan 8.310 nan 0.000 0.422 168 G N 1.329 110.123 108.800 -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 0.828 175.722 174.900 -0.009 0.000 1.348 168 G CA -0.102 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 -0.160 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 0.443 120.850 120.400 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 1.654 55.669 54.000 0.025 0.000 0.854 170 D CB -0.178 40.638 40.800 0.026 0.000 0.936 170 D HN 0.449 nan 8.370 nan 0.000 0.446 171 A N 1.097 123.939 122.820 0.037 0.000 1.828 171 A HA -0.137 4.182 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 1.649 53.721 52.037 0.059 0.000 0.614 171 A CB -1.161 17.870 19.000 0.051 0.000 0.844 171 A HN 0.164 nan 8.150 nan 0.000 0.445 172 V N -0.393 119.553 119.914 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 2.592 64.914 62.300 0.036 0.000 1.042 172 V CB -0.415 31.383 31.823 -0.041 0.000 0.650 172 V HN 0.383 nan 8.190 nan 0.000 0.450 173 V N -0.158 119.775 119.914 0.031 0.000 2.332 173 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 173 V C 2.626 178.773 176.094 0.087 0.000 1.055 173 V CA 2.854 65.173 62.300 0.032 0.000 1.038 173 V CB -0.290 31.540 31.823 0.013 0.000 0.651 173 V HN 0.744 nan 8.190 nan 0.000 0.450 174 S N -0.203 115.559 115.700 0.103 0.000 2.368 174 S HA -0.156 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 1.686 59.953 58.200 0.111 0.000 0.988 174 S CB -0.517 62.731 63.200 0.080 0.000 0.838 174 S HN 0.716 nan 8.310 nan 0.000 0.462 175 F N 2.919 122.885 119.950 0.026 0.000 2.069 175 F HA -0.132 4.394 4.527 -0.001 0.000 0.298 175 F C 1.814 177.647 175.800 0.056 0.000 1.113 175 F CA 1.128 59.149 58.000 0.035 0.000 1.214 175 F CB -0.721 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 0.567 122.051 121.223 0.434 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 57.175 54.840 0.312 0.000 0.745 176 L CB -1.938 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 0.077 120.381 120.200 0.174 0.000 2.208 177 E HA -0.273 4.077 4.350 -0.001 0.000 0.202 177 E C 2.345 179.027 176.600 0.136 0.000 1.014 177 E CA 1.840 58.318 56.400 0.129 0.000 0.819 177 E CB -0.040 29.716 29.700 0.093 0.000 0.735 177 E HN 0.391 nan 8.360 nan 0.000 0.469 178 R N -0.205 120.382 120.500 0.144 0.000 2.051 178 R HA 0.083 4.422 4.340 -0.001 0.000 0.218 178 R C 1.381 177.751 176.300 0.116 0.000 1.188 178 R CA 1.028 57.183 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 0.270 120.577 120.200 0.177 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 0.250 0.000 1.056 179 E CA -0.316 56.205 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 2.019 122.407 120.300 0.146 0.000 2.465 180 Y HA 0.119 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 -0.420 57.744 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 -0.314 nan 8.280 nan 0.000 0.525 181 K N 5.604 125.579 120.400 -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 -0.394 55.564 56.287 -0.548 0.000 0.896 181 K CB 1.012 33.362 32.500 -0.250 0.000 1.124 181 K HN 0.825 nan 8.250 nan 0.000 0.451 182 E N 3.343 123.229 120.200 -0.524 0.000 2.223 182 E HA -0.325 4.025 4.350 -0.001 0.000 0.249 182 E C -0.378 176.154 176.600 -0.112 0.000 1.008 182 E CA 2.330 58.595 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 -0.218 118.451 118.700 -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 52.594 53.050 0.021 0.000 1.022 183 N CB 0.206 38.712 38.487 0.031 0.000 1.334 183 N HN 0.108 nan 8.380 nan 0.000 0.519 184 L N 1.551 122.768 121.223 -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 53.138 54.840 -0.018 0.000 0.907 184 L CB 0.204 42.225 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 -0.090 62.970 63.100 -0.067 0.000 0.771 185 P CB 0.584 32.264 31.700 -0.034 0.000 0.858 186 E N 3.497 123.367 120.200 -0.550 0.000 2.170 186 E HA -0.402 3.947 4.350 -0.001 0.000 0.229 186 E C 1.662 178.019 176.600 -0.406 0.000 1.074 186 E CA 2.185 58.048 56.400 -0.894 0.000 0.930 186 E CB -0.149 29.144 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 2.124 58.443 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 -0.423 119.763 120.200 -0.024 0.000 2.152 188 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 188 E C 1.970 178.545 176.600 -0.041 0.000 0.983 188 E CA 0.745 57.140 56.400 -0.009 0.000 0.818 188 E CB -0.036 29.654 29.700 -0.017 0.000 0.758 188 E HN 0.408 nan 8.360 nan 0.000 0.467 189 A N 1.390 124.140 122.820 -0.117 0.000 1.877 189 A HA -0.151 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 1.456 53.436 52.037 -0.096 0.000 0.620 189 A CB -0.937 17.970 19.000 -0.154 0.000 0.822 189 A HN 0.224 nan 8.150 nan 0.000 0.443 190 V N -0.117 119.673 119.914 -0.208 0.000 2.392 190 V HA -0.214 3.905 4.120 -0.001 0.000 0.249 190 V C 2.313 178.302 176.094 -0.174 0.000 1.059 190 V CA 3.242 65.373 62.300 -0.282 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 1.385 115.913 114.554 -0.042 0.000 2.595 191 T HA -0.203 4.146 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 2.129 64.261 62.100 0.055 0.000 1.166 191 T CB -0.624 68.315 68.868 0.119 0.000 0.863 191 T HN 0.481 nan 8.240 nan 0.000 0.415 192 L N 1.601 122.818 121.223 -0.009 0.000 2.064 192 L HA -0.099 4.240 4.340 -0.001 0.000 0.216 192 L C 2.389 179.163 176.870 -0.161 0.000 1.077 192 L CA 2.380 57.203 54.840 -0.029 0.000 0.766 192 L CB -1.307 40.766 42.059 0.023 0.000 0.890 192 L HN 0.318 nan 8.230 nan 0.000 0.435 193 G N -0.384 108.341 108.800 -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 1.718 176.498 174.900 -0.200 0.000 1.219 193 G CA 0.935 45.935 45.100 -0.167 0.000 0.791 193 G HN 0.528 nan 8.290 nan 0.000 0.550 194 I N 0.345 120.828 120.570 -0.146 0.000 2.315 194 I HA -0.173 3.996 4.170 -0.001 0.000 0.251 194 I C 2.683 178.739 176.117 -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 4.135 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 1.459 57.697 56.287 -0.081 0.000 0.932 195 K CB -0.218 32.293 32.500 0.018 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 -0.732 0.000 1.883 196 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 196 A C 2.078 179.450 177.584 -0.353 0.000 1.186 196 A CA 1.604 52.999 52.037 -1.071 0.000 0.624 196 A CB -0.722 17.647 19.000 -1.052 0.000 0.822 196 A HN 0.424 nan 8.150 nan 0.000 0.444 197 L N -0.327 120.754 121.223 -0.236 0.000 2.046 197 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 197 L C 2.170 179.004 176.870 -0.061 0.000 1.077 197 L CA 2.530 57.297 54.840 -0.122 0.000 0.747 197 L CB -0.593 41.401 42.059 -0.109 0.000 0.896 197 L HN 0.418 nan 8.230 nan 0.000 0.432 198 K N -0.413 119.958 120.400 -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 2.340 58.630 56.287 0.004 0.000 0.960 198 K CB -0.420 32.094 32.500 0.023 0.000 0.732 198 K HN 0.617 nan 8.250 nan 0.000 0.444 199 S N 0.579 116.335 115.700 0.093 0.000 2.407 199 S HA -0.330 4.139 4.470 -0.001 0.000 0.244 199 S C 2.111 176.770 174.600 0.098 0.000 1.077 199 S CA 2.200 60.486 58.200 0.144 0.000 1.159 199 S CB -1.245 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 4.393 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 -0.851 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 1.383 122.614 121.223 0.013 0.000 2.353 201 L HA 0.045 4.384 4.340 -0.001 0.000 0.220 201 L C 1.087 177.965 176.870 0.013 0.000 1.133 201 L CA 1.575 56.419 54.840 0.008 0.000 0.798 201 L CB -1.536 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 0.273 120.485 120.200 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 56.416 56.400 0.023 0.000 1.307 202 E CB -0.425 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 -0.300 119.912 120.200 0.020 0.000 2.152 203 E HA -0.063 4.287 4.350 -0.001 0.000 0.192 203 E C 1.077 177.686 176.600 0.015 0.000 0.983 203 E CA 0.781 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 1.072 109.880 108.800 0.013 0.000 3.496 204 G HA2 0.027 3.987 3.960 -0.001 0.000 0.273 204 G HA3 0.027 3.987 3.960 -0.001 0.000 0.273 204 G C 0.571 175.477 174.900 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 0.482 120.690 120.200 0.014 0.000 4.217 205 E HA -0.356 3.993 4.350 -0.001 0.000 0.199 205 E C 0.657 177.266 176.600 0.015 0.000 1.296 205 E CA 2.111 58.520 56.400 0.016 0.000 2.222 205 E CB -1.381 28.327 29.700 0.014 0.000 1.890 205 E HN 0.538 nan 8.360 nan 0.000 0.299 206 E N 0.347 120.555 120.200 0.012 0.000 2.415 206 E HA 0.077 4.426 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 0.389 56.796 56.400 0.012 0.000 0.924 206 E CB 0.257 29.962 29.700 0.010 0.000 0.961 206 E HN 0.400 nan 8.360 nan 0.000 0.459 207 L N 5.212 126.442 121.223 0.012 0.000 2.395 207 L HA 0.027 4.366 4.340 -0.001 0.000 0.218 207 L C 0.760 177.633 176.870 0.005 0.000 1.130 207 L CA 1.240 56.085 54.840 0.008 0.000 0.826 207 L CB -0.809 41.256 42.059 0.011 0.000 0.941 207 L HN 0.761 nan 8.230 nan 0.000 0.451 208 K N -0.635 119.770 120.400 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 1.661 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 1.724 124.550 122.820 0.009 0.000 2.316 209 A HA 0.581 4.900 4.320 -0.001 0.000 0.324 209 A C -2.524 175.062 177.584 0.003 0.000 1.375 209 A CA -1.201 50.844 52.037 0.014 0.000 0.882 209 A CB 0.852 19.862 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 -0.227 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 1.794 121.965 120.200 -0.049 0.000 2.145 211 E HA 0.523 4.872 4.350 -0.001 0.000 0.270 211 E C -1.195 175.348 176.600 -0.096 0.000 0.906 211 E CA -0.640 55.730 56.400 -0.049 0.000 0.761 211 E CB 0.607 30.281 29.700 -0.043 0.000 1.116 211 E HN 0.358 nan 8.360 nan 0.000 0.408 212 I N 2.799 123.294 120.570 -0.124 0.000 2.686 212 I HA 0.777 4.946 4.170 -0.001 0.000 0.295 212 I C -1.782 174.192 176.117 -0.240 0.000 1.114 212 I CA -0.501 60.639 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 4.523 127.233 122.820 -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 0.161 0.000 1.087 213 A CA -0.167 51.908 52.037 0.064 0.000 0.692 213 A CB 1.907 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 0.050 115.966 115.700 0.360 0.000 2.588 214 S HA 0.818 5.287 4.470 -0.001 0.000 0.269 214 S C -0.995 173.643 174.600 0.065 0.000 1.157 214 S CA -0.505 57.864 58.200 0.283 0.000 0.824 214 S CB 1.200 64.591 63.200 0.318 0.000 1.126 214 S HN 1.749 nan 8.310 nan 0.000 0.464 215 I N 0.704 121.122 120.570 -0.253 0.000 2.894 215 I HA 0.750 4.919 4.170 -0.001 0.000 0.302 215 I C -1.349 174.638 176.117 -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 4.899 119.373 114.554 -0.132 0.000 2.893 216 T HA 0.345 4.694 4.350 -0.001 0.000 0.293 216 T C -0.854 173.806 174.700 -0.066 0.000 1.027 216 T CA -0.357 61.705 62.100 -0.064 0.000 0.988 216 T CB 1.577 70.489 68.868 0.072 0.000 1.043 216 T HN 0.513 nan 8.240 nan 0.000 0.461 217 V N 4.954 124.834 119.914 -0.056 0.000 2.790 217 V HA 0.354 4.473 4.120 -0.001 0.000 0.304 217 V C 1.634 177.734 176.094 0.011 0.000 1.142 217 V CA 2.665 64.955 62.300 -0.017 0.000 1.282 217 V CB 0.279 32.093 31.823 -0.015 0.000 0.877 217 V HN 1.560 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 45.452 45.100 0.051 0.000 0.622 218 G HN 1.427 nan 8.290 nan 0.000 0.507 219 N N -0.536 118.169 118.700 0.009 0.000 3.204 219 N HA 0.469 5.209 4.740 -0.001 0.000 0.285 219 N C -0.599 174.740 175.510 -0.285 0.000 1.536 219 N CA -0.893 52.116 53.050 -0.069 0.000 0.832 219 N CB 0.855 39.309 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 -0.393 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 -0.246 0.000 1.024 220 K CA -0.314 55.650 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 0.008 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 0.527 58.587 58.100 -0.068 0.000 1.430 221 Y CB 0.673 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 4.910 125.569 120.500 0.266 0.000 2.476 222 R HA 0.491 4.830 4.340 -0.001 0.000 0.305 222 R C -1.739 174.730 176.300 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 0.736 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 0.183 4.352 4.170 -0.001 0.000 0.291 223 I C -0.374 175.892 176.117 0.249 0.000 1.019 223 I CA -0.804 60.618 61.300 0.203 0.000 1.302 223 I CB 0.687 38.745 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 -0.011 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 57.287 58.100 0.025 0.000 1.419 224 Y CB 0.072 38.533 38.460 0.001 0.000 1.250 224 Y HN 0.530 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 0.878 177.240 176.300 0.103 0.000 1.094 225 D CA -0.448 53.601 54.000 0.083 0.000 0.925 225 D CB 1.056 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 0.533 120.378 119.800 0.075 0.000 2.124 226 Q HA -0.329 4.010 4.340 -0.001 0.000 0.215 226 Q C 1.250 177.298 176.000 0.080 0.000 1.015 226 Q CA 2.408 58.252 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 0.340 120.578 120.200 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 1.410 57.843 56.400 0.056 0.000 0.801 227 E CB -0.212 29.505 29.700 0.028 0.000 0.750 227 E HN 0.506 nan 8.360 nan 0.000 0.452 228 E N 0.333 120.602 120.200 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 1.340 57.861 56.400 0.201 0.000 0.801 228 E CB -0.062 29.705 29.700 0.111 0.000 0.746 228 E HN 0.162 nan 8.360 nan 0.000 0.450 229 V N 1.001 121.145 119.914 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 0.323 0.000 1.047 229 V CA 2.342 64.876 62.300 0.390 0.000 1.035 229 V CB -0.392 31.550 31.823 0.197 0.000 0.658 229 V HN 0.252 nan 8.190 nan 0.000 0.452 230 K N -0.118 120.394 120.400 0.187 0.000 2.281 230 K HA -0.254 4.065 4.320 -0.001 0.000 0.203 230 K C 2.220 178.869 176.600 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 -0.352 120.090 120.400 0.069 0.000 2.097 231 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 231 K C 1.325 177.777 176.600 -0.247 0.000 1.050 231 K CA 1.289 57.494 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 0.600 120.572 119.950 0.036 0.000 2.569 232 F HA 0.101 4.627 4.527 -0.001 0.000 0.295 232 F C 1.078 176.885 175.800 0.011 0.000 1.115 232 F CA -0.503 57.511 58.000 0.023 0.000 1.450 232 F CB -0.197 38.820 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 0.188 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 0.106 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