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_S 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 2.000 122.263 120.300 -0.062 0.000 2.457 8 Y HA 0.203 4.752 4.550 -0.001 0.000 0.263 8 Y C 1.043 176.853 175.900 -0.150 0.000 1.164 8 Y CA 0.492 58.567 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 -1.228 119.106 120.400 -0.109 0.000 2.593 9 D HA 0.091 4.730 4.640 -0.001 0.000 0.241 9 D C 1.167 177.578 176.300 0.186 0.000 1.257 9 D CA 0.000 53.952 54.000 -0.081 0.000 0.828 9 D CB 0.178 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 0.179 120.740 120.500 0.102 0.000 2.307 10 R HA 0.458 4.797 4.340 -0.001 0.000 0.200 10 R C 0.397 176.761 176.300 0.107 0.000 0.893 10 R CA 0.109 56.265 56.100 0.093 0.000 1.042 10 R CB 0.795 31.106 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 0.258 177.884 177.584 0.070 0.000 1.050 11 A CA -0.582 51.501 52.037 0.076 0.000 0.724 11 A CB 1.321 20.350 19.000 0.048 0.000 1.248 11 A HN 0.056 nan 8.150 nan 0.000 0.424 12 I N 1.549 122.145 120.570 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 1.128 62.429 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 -0.324 114.212 114.554 -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 -0.453 61.606 62.100 -0.069 0.000 1.123 13 T CB 0.715 69.562 68.868 -0.035 0.000 0.902 13 T HN 0.068 nan 8.240 nan 0.000 0.528 14 V N 2.482 122.271 119.914 -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 -1.350 30.473 31.823 0.000 0.000 2.454 14 V HN 0.896 nan 8.190 nan 0.000 0.485 15 F N 3.700 123.646 119.950 -0.006 0.000 2.399 15 F HA 0.607 5.133 4.527 -0.001 0.000 0.342 15 F C 1.224 177.021 175.800 -0.006 0.000 1.106 15 F CA 0.631 58.607 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 2.640 118.434 115.700 0.157 0.000 2.632 16 S HA 0.311 4.781 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 1.125 64.406 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 0.393 177.617 177.300 -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 -2.982 117.354 120.400 -0.107 0.000 2.395 18 D HA 0.151 4.791 4.640 -0.001 0.000 0.213 18 D C 0.905 177.146 176.300 -0.099 0.000 1.110 18 D CA 0.101 54.049 54.000 -0.087 0.000 0.835 18 D CB -0.226 40.539 40.800 -0.058 0.000 0.965 18 D HN 0.100 nan 8.370 nan 0.000 0.505 19 G N 1.368 110.111 108.800 -0.095 0.000 2.248 19 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.252 19 G HA3 -0.269 3.690 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 4.892 4.340 -0.001 0.000 0.281 20 R C -0.470 175.633 176.300 -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 31.218 30.300 -0.545 0.000 1.201 20 R HN 0.045 nan 8.270 nan 0.000 0.457 21 L N 4.083 125.131 121.223 -0.291 0.000 2.358 21 L HA 0.196 4.535 4.340 -0.001 0.000 0.274 21 L C 0.734 177.400 176.870 -0.341 0.000 1.136 21 L CA 0.103 54.764 54.840 -0.298 0.000 0.970 21 L CB -0.720 41.187 42.059 -0.253 0.000 1.314 21 L HN 0.721 nan 8.230 nan 0.000 0.427 22 F N 0.401 120.205 119.950 -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 38.562 39.000 -0.478 0.000 1.009 22 F HN 0.512 nan 8.300 nan 0.000 0.485 23 Q N -0.090 119.544 119.800 -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 1.407 57.109 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 1.990 178.068 176.094 -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 0.168 0.000 0.991 25 E CA 1.543 57.949 56.400 0.011 0.000 0.802 25 E CB -0.667 29.033 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 2.471 178.401 175.900 0.050 0.000 1.166 26 Y CA 0.490 58.637 58.100 0.078 0.000 1.181 26 Y CB -1.445 37.060 38.460 0.074 0.000 0.976 26 Y HN 0.036 nan 8.280 nan 0.000 0.520 27 A N 0.495 123.434 122.820 0.198 0.000 1.858 27 A HA -0.229 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 1.786 53.892 52.037 0.116 0.000 0.617 27 A CB -0.714 18.332 19.000 0.077 0.000 0.827 27 A HN 0.416 nan 8.150 nan 0.000 0.443 28 R N -0.402 120.152 120.500 0.090 0.000 2.133 28 R HA -0.176 4.163 4.340 -0.001 0.000 0.247 28 R C 2.061 178.405 176.300 0.074 0.000 1.151 28 R CA 1.486 57.629 56.100 0.072 0.000 0.971 28 R CB -0.416 29.924 30.300 0.066 0.000 0.866 28 R HN 0.504 nan 8.270 nan 0.000 0.447 29 E N 0.731 120.991 120.200 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 1.631 58.080 56.400 0.081 0.000 0.809 29 E CB -0.465 29.292 29.700 0.096 0.000 0.749 29 E HN 0.395 nan 8.360 nan 0.000 0.450 30 A N 1.227 124.081 122.820 0.057 0.000 1.948 30 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 30 A C 2.559 180.159 177.584 0.027 0.000 1.177 30 A CA 2.425 54.484 52.037 0.037 0.000 0.636 30 A CB -0.940 18.085 19.000 0.041 0.000 0.815 30 A HN 0.248 nan 8.150 nan 0.000 0.449 31 V N -2.034 117.898 119.914 0.030 0.000 2.548 31 V HA -0.176 3.944 4.120 -0.001 0.000 0.249 31 V C 1.965 178.065 176.094 0.009 0.000 1.055 31 V CA 2.320 64.629 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 0.786 121.197 120.400 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 1.903 58.197 56.287 0.013 0.000 0.930 32 K CB -0.267 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 0.751 121.157 120.400 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 -0.022 56.267 56.287 0.004 0.000 1.093 33 K CB 0.362 32.865 32.500 0.006 0.000 0.849 33 K HN 0.129 nan 8.250 nan 0.000 0.509 34 G N 0.261 109.058 108.800 -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 -0.447 174.443 174.900 -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 -1.546 114.140 115.700 -0.023 0.000 2.587 35 S HA 0.326 4.796 4.470 -0.001 0.000 0.260 35 S C 0.632 175.211 174.600 -0.035 0.000 1.353 35 S CA 0.215 58.399 58.200 -0.027 0.000 0.995 35 S CB 0.657 63.839 63.200 -0.030 0.000 0.912 35 S HN 0.741 nan 8.310 nan 0.000 0.568 36 T N 1.113 115.644 114.554 -0.038 0.000 2.829 36 T HA 0.697 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 62.060 62.100 -0.047 0.000 1.028 36 T CB 0.606 69.450 68.868 -0.039 0.000 0.951 36 T HN 0.950 nan 8.240 nan 0.000 0.460 37 A N 3.891 126.665 122.820 -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 -1.921 119.233 121.223 -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 1.642 nan 8.230 nan 0.000 0.399 39 G N 0.255 108.985 108.800 -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 -0.355 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 0.580 5.059 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 1.893 34.533 32.600 0.066 0.000 1.732 40 M HN 0.333 nan 8.290 nan 0.000 0.504 41 K N 1.430 121.849 120.400 0.031 0.000 2.154 41 K HA 0.731 5.050 4.320 -0.001 0.000 0.264 41 K C -1.053 175.638 176.600 0.151 0.000 1.008 41 K CA -0.230 56.034 56.287 -0.038 0.000 0.937 41 K CB 0.859 33.338 32.500 -0.035 0.000 1.002 41 K HN 0.572 nan 8.250 nan 0.000 0.469 42 F N -1.182 118.816 119.950 0.081 0.000 3.205 42 F HA 0.606 5.132 4.527 -0.001 0.000 0.336 42 F C 1.161 176.981 175.800 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 0.782 123.994 122.820 0.652 0.000 1.906 43 A HA -0.344 3.976 4.320 -0.001 0.000 0.236 43 A C 1.163 178.851 177.584 0.173 0.000 1.793 43 A CA 2.854 55.114 52.037 0.372 0.000 0.813 43 A CB -1.630 17.604 19.000 0.390 0.000 0.841 43 A HN 0.846 nan 8.150 nan 0.000 0.491 44 N N -1.818 116.969 118.700 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 0.283 53.328 53.050 -0.010 0.000 0.872 44 N CB 0.693 39.209 38.487 0.049 0.000 1.412 44 N HN 0.753 nan 8.380 nan 0.000 0.489 45 G N -0.273 108.191 108.800 -0.560 0.000 2.578 45 G HA2 0.514 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 -0.729 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 0.831 4.950 4.120 -0.001 0.000 0.303 46 V C -1.518 174.507 176.094 -0.115 0.000 1.238 46 V CA -0.430 61.556 62.300 -0.524 0.000 1.008 46 V CB 1.875 33.559 31.823 -0.232 0.000 1.064 46 V HN 1.482 nan 8.190 nan 0.000 0.434 47 L N 3.660 124.954 121.223 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 -0.797 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 -0.354 54.474 54.840 -0.020 0.000 0.818 48 L CB 1.969 44.026 42.059 -0.004 0.000 1.310 48 L HN 0.745 nan 8.230 nan 0.000 0.416 49 I N 1.983 122.488 120.570 -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 4.722 120.363 115.700 -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 2.553 122.920 120.400 -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 0.057 54.032 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 4.091 124.475 120.400 -0.027 0.000 2.184 52 K HA 0.134 4.453 4.320 -0.001 0.000 0.259 52 K C -0.277 176.316 176.600 -0.013 0.000 1.119 52 K CA -0.467 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 2.685 123.077 120.400 -0.013 0.000 2.284 53 K HA 0.142 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 1.647 34.141 32.500 -0.009 0.000 1.088 53 K HN 0.195 nan 8.250 nan 0.000 0.478 54 V N 3.221 123.132 119.914 -0.004 0.000 2.850 54 V HA 0.389 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 1.763 33.585 31.823 -0.001 0.000 1.039 54 V HN 0.799 nan 8.190 nan 0.000 0.452 55 R N 2.473 122.972 120.500 -0.001 0.000 1.747 55 R HA 0.428 4.768 4.340 -0.001 0.000 0.136 55 R C 1.026 177.326 176.300 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 -0.106 58.095 58.200 0.001 0.000 1.021 56 S CB 0.466 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 1.852 122.353 120.500 0.002 0.000 2.193 57 R HA 0.049 4.389 4.340 -0.001 0.000 0.213 57 R C 1.315 177.617 176.300 0.002 0.000 1.055 57 R CA 0.542 56.644 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 0.767 121.991 121.223 0.002 0.000 2.551 58 L HA 0.034 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 0.783 55.624 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 -0.002 120.569 120.570 0.001 0.000 2.581 59 I HA 0.035 4.204 4.170 -0.001 0.000 0.288 59 I C 1.161 177.279 176.117 0.002 0.000 1.047 59 I CA -0.090 61.210 61.300 0.001 0.000 1.374 59 I CB 0.671 38.672 38.000 0.000 0.000 1.423 59 I HN 0.074 nan 8.210 nan 0.000 0.549 60 E N 5.051 125.252 120.200 0.002 0.000 2.545 60 E HA 0.005 4.354 4.350 -0.001 0.000 0.271 60 E C 0.809 177.411 176.600 0.002 0.000 1.508 60 E CA -0.166 56.236 56.400 0.002 0.000 1.774 60 E CB -0.152 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 -0.131 119.670 119.800 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 2.037 57.842 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 0.673 119.375 118.700 0.004 0.000 2.144 62 N HA -0.250 4.489 4.740 -0.001 0.000 0.195 62 N C 1.299 176.809 175.510 -0.001 0.000 1.006 62 N CA 2.433 55.485 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 0.540 nan 8.380 nan 0.000 0.443 63 S N 0.663 116.363 115.700 -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 0.704 58.903 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 2.671 123.237 120.570 -0.006 0.000 2.571 64 I HA 0.062 4.231 4.170 -0.001 0.000 0.282 64 I C -0.457 175.651 176.117 -0.015 0.000 1.085 64 I CA -0.231 61.064 61.300 -0.009 0.000 1.677 64 I CB -0.205 37.790 38.000 -0.008 0.000 1.460 64 I HN -0.019 nan 8.210 nan 0.000 0.693 65 E N 3.844 124.034 120.200 -0.017 0.000 2.299 65 E HA 0.028 4.378 4.350 -0.001 0.000 0.272 65 E C 0.415 176.995 176.600 -0.034 0.000 1.043 65 E CA 0.160 56.546 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 2.075 122.449 120.400 -0.043 0.000 2.242 66 K HA 0.218 4.538 4.320 -0.001 0.000 0.200 66 K C 0.777 177.334 176.600 -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 2.622 123.144 120.570 -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 61.116 61.300 -0.106 0.000 1.293 67 I CB 1.021 38.954 38.000 -0.112 0.000 1.403 67 I HN 0.118 nan 8.210 nan 0.000 0.484 68 Q N 5.972 125.705 119.800 -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 2.683 123.847 121.223 -0.098 0.000 2.350 69 L HA 0.276 4.615 4.340 -0.001 0.000 0.275 69 L C 0.731 177.590 176.870 -0.018 0.000 1.099 69 L CA 0.076 54.859 54.840 -0.095 0.000 0.808 69 L CB 0.745 42.756 42.059 -0.080 0.000 1.149 69 L HN 0.704 nan 8.230 nan 0.000 0.442 70 I N 0.567 121.149 120.570 0.020 0.000 3.339 70 I HA 0.123 4.293 4.170 -0.001 0.000 0.285 70 I C -0.128 176.021 176.117 0.054 0.000 1.201 70 I CA 0.348 61.679 61.300 0.052 0.000 1.434 70 I CB 0.474 38.532 38.000 0.096 0.000 1.152 70 I HN 0.692 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 -0.248 176.163 176.300 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 0.339 120.869 120.400 0.217 0.000 2.332 72 D HA -0.185 4.454 4.640 -0.001 0.000 0.209 72 D C 0.454 176.844 176.300 0.152 0.000 0.988 72 D CA 1.478 55.586 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 -1.042 119.367 120.300 0.181 0.000 2.500 73 Y HA 0.336 4.885 4.550 -0.001 0.000 0.246 73 Y C 0.272 176.344 175.900 0.288 0.000 1.146 73 Y CA -0.439 57.777 58.100 0.193 0.000 1.230 73 Y CB 1.140 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 0.310 120.494 119.914 0.450 0.000 2.711 74 V HA 0.904 5.023 4.120 -0.001 0.000 0.304 74 V C -1.370 174.837 176.094 0.188 0.000 1.097 74 V CA -0.609 61.922 62.300 0.384 0.000 0.906 74 V CB 1.189 33.163 31.823 0.253 0.000 1.015 74 V HN 0.078 nan 8.190 nan 0.000 0.427 75 A N 5.056 127.931 122.820 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 20.677 19.000 -0.684 0.000 1.340 75 A HN 2.375 nan 8.150 nan 0.000 0.427 76 A N -0.635 122.136 122.820 -0.081 0.000 2.572 76 A HA 0.745 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 1.366 20.173 19.000 -0.322 0.000 1.291 76 A HN 2.118 nan 8.150 nan 0.000 0.404 77 V N 0.468 120.238 119.914 -0.239 0.000 2.789 77 V HA 0.859 4.979 4.120 -0.001 0.000 0.311 77 V C -0.293 175.678 176.094 -0.206 0.000 1.073 77 V CA 0.256 62.447 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 3.536 117.999 114.554 -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 1.715 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 -0.070 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 0.543 58.715 58.200 -0.047 0.000 0.963 79 S CB 0.628 63.798 63.200 -0.051 0.000 1.078 79 S HN 1.547 nan 8.310 nan 0.000 0.477 80 G N 3.102 111.894 108.800 -0.013 0.000 2.291 80 G HA2 0.082 4.041 3.960 -0.001 0.000 0.249 80 G HA3 0.082 4.041 3.960 -0.001 0.000 0.249 80 G C -1.752 173.151 174.900 0.006 0.000 1.340 80 G CA -0.939 44.163 45.100 0.002 0.000 1.017 80 G HN 0.750 nan 8.290 nan 0.000 0.470 81 L N 2.136 123.369 121.223 0.017 0.000 2.597 81 L HA 0.099 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 55.798 54.840 0.017 0.000 0.928 81 L CB 0.211 42.283 42.059 0.023 0.000 1.216 81 L HN 0.810 nan 8.230 nan 0.000 0.481 82 V N 6.007 125.926 119.914 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 -0.381 122.450 122.820 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 2.488 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 40.517 40.800 0.138 0.000 0.947 84 D HN 0.466 nan 8.370 nan 0.000 0.452 85 A N 0.583 123.428 122.820 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 1.760 53.801 52.037 0.006 0.000 0.620 85 A CB -0.549 18.445 19.000 -0.011 0.000 0.822 85 A HN 0.150 nan 8.150 nan 0.000 0.443 86 R N -0.426 120.085 120.500 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 58.290 56.100 0.023 0.000 0.925 86 R CB -0.806 29.508 30.300 0.024 0.000 0.842 86 R HN 0.338 nan 8.270 nan 0.000 0.430 87 V N 0.972 120.919 119.914 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 1.948 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 -0.622 120.596 121.223 -0.008 0.000 2.217 88 L HA -0.013 4.326 4.340 -0.001 0.000 0.211 88 L C 2.321 179.240 176.870 0.082 0.000 1.107 88 L CA 1.774 56.567 54.840 -0.078 0.000 0.783 88 L CB -0.349 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 -0.737 119.219 119.914 0.070 0.000 2.244 89 V HA -0.262 3.857 4.120 -0.001 0.000 0.244 89 V C 2.177 178.329 176.094 0.098 0.000 1.042 89 V CA 1.873 64.227 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 -0.211 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 1.444 55.483 54.000 0.064 0.000 0.846 90 D CB -0.265 40.573 40.800 0.062 0.000 0.941 90 D HN 0.454 nan 8.370 nan 0.000 0.456 91 F N 1.712 121.656 119.950 -0.010 0.000 2.069 91 F HA -0.222 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 1.867 59.856 58.000 -0.019 0.000 1.214 91 F CB -0.373 38.596 39.000 -0.051 0.000 0.978 91 F HN -0.054 nan 8.300 nan 0.000 0.474 92 A N 0.580 123.400 122.820 0.000 0.000 1.940 92 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 92 A C 2.335 179.832 177.584 -0.146 0.000 1.176 92 A CA 1.787 53.766 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 0.490 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 2.298 178.535 176.300 -0.105 0.000 1.136 93 R CA 1.955 58.022 56.100 -0.056 0.000 0.935 93 R CB -0.703 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 -1.857 118.625 120.570 -0.147 0.000 2.315 94 I HA -0.165 4.004 4.170 -0.001 0.000 0.248 94 I C 2.314 178.296 176.117 -0.225 0.000 1.117 94 I CA 1.744 62.951 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 1.222 116.686 115.700 -0.392 0.000 2.383 95 S HA -0.132 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 1.419 59.371 58.200 -0.412 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 1.262 123.973 122.820 -0.181 0.000 1.858 96 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 96 A C 2.217 179.756 177.584 -0.075 0.000 1.190 96 A CA 1.510 53.480 52.037 -0.111 0.000 0.617 96 A CB -0.856 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 -0.073 119.684 119.800 -0.071 0.000 2.112 97 Q HA -0.262 4.077 4.340 -0.001 0.000 0.206 97 Q C 2.179 178.155 176.000 -0.040 0.000 0.987 97 Q CA 2.054 57.830 55.803 -0.045 0.000 0.858 97 Q CB -0.641 28.070 28.738 -0.044 0.000 0.905 97 Q HN 0.827 nan 8.270 nan 0.000 0.420 98 Q N 0.267 120.031 119.800 -0.060 0.000 2.045 98 Q HA -0.226 4.113 4.340 -0.001 0.000 0.206 98 Q C 2.096 178.100 176.000 0.006 0.000 0.991 98 Q CA 1.660 57.440 55.803 -0.039 0.000 0.851 98 Q CB -0.198 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 -0.205 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 57.537 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 0.018 120.436 120.400 0.030 0.000 2.026 100 K HA -0.121 4.198 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 1.351 57.650 56.287 0.021 0.000 0.929 100 K CB -0.319 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 2.384 64.679 62.300 -0.008 0.000 1.101 101 V CB -0.253 31.560 31.823 -0.017 0.000 0.698 101 V HN 0.583 nan 8.190 nan 0.000 0.477 102 T N -2.327 112.212 114.554 -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 1.248 121.527 120.300 -0.034 0.000 2.517 103 Y HA 0.386 4.936 4.550 -0.000 0.000 0.281 103 Y C 2.284 178.164 175.900 -0.034 0.000 1.125 103 Y CA 0.294 58.375 58.100 -0.033 0.000 1.283 103 Y CB -0.040 38.398 38.460 -0.037 0.000 1.042 103 Y HN 0.544 nan 8.280 nan 0.000 0.547 104 G N -0.271 108.589 108.800 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 0.247 175.162 174.900 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 -1.170 114.554 115.700 0.039 0.000 2.570 105 S HA 0.471 4.940 4.470 -0.001 0.000 0.286 105 S C -1.020 173.553 174.600 -0.044 0.000 1.143 105 S CA -0.248 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 7.274 128.453 121.223 -0.073 0.000 2.415 106 L HA 0.411 4.751 4.340 -0.001 0.000 0.269 106 L C 1.189 177.997 176.870 -0.102 0.000 1.244 106 L CA 0.548 55.334 54.840 -0.090 0.000 1.113 106 L CB -0.040 41.973 42.059 -0.077 0.000 1.352 106 L HN 0.693 nan 8.230 nan 0.000 0.433 107 V N 4.280 124.124 119.914 -0.117 0.000 2.307 107 V HA -0.029 4.090 4.120 -0.001 0.000 0.245 107 V C 0.903 176.946 176.094 -0.086 0.000 1.045 107 V CA 1.348 63.587 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 0.062 118.698 118.700 -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 2.721 123.264 120.570 -0.044 0.000 2.361 109 I HA -0.170 3.999 4.170 -0.001 0.000 0.251 109 I C 1.917 177.907 176.117 -0.211 0.000 1.133 109 I CA 1.291 62.551 61.300 -0.066 0.000 1.413 109 I CB 0.167 38.204 38.000 0.062 0.000 1.073 109 I HN 0.693 nan 8.210 nan 0.000 0.424 110 E N 1.037 121.102 120.200 -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 1.779 57.831 56.400 -0.580 0.000 0.810 110 E CB -0.351 29.185 29.700 -0.272 0.000 0.739 110 E HN 0.598 nan 8.360 nan 0.000 0.456 111 N N 0.342 118.878 118.700 -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 1.133 54.047 53.050 -0.226 0.000 0.852 111 N CB -0.146 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 1.245 122.303 121.223 -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 40.794 42.059 -0.294 0.000 0.891 112 L HN 0.002 nan 8.230 nan 0.000 0.431 113 V N -0.494 119.067 119.914 -0.588 0.000 2.343 113 V HA -0.303 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 2.168 64.061 62.300 -0.677 0.000 1.036 113 V CB -0.410 31.000 31.823 -0.690 0.000 0.654 113 V HN 0.613 nan 8.190 nan 0.000 0.451 114 K N -0.455 119.771 120.400 -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 0.757 121.216 120.500 -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 0.147 0.000 1.137 115 R CA 1.491 57.620 56.100 0.048 0.000 0.943 115 R CB -0.498 29.831 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 2.136 178.229 176.094 -0.001 0.000 1.061 116 V CA 2.080 64.483 62.300 0.171 0.000 1.064 116 V CB -0.368 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 -0.351 122.468 122.820 -0.001 0.000 1.877 117 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 117 A C 1.958 179.548 177.584 0.010 0.000 1.186 117 A CA 1.981 54.023 52.037 0.009 0.000 0.620 117 A CB -0.808 18.198 19.000 0.010 0.000 0.822 117 A HN 0.603 nan 8.150 nan 0.000 0.443 118 D N -0.694 119.716 120.400 0.017 0.000 2.149 118 D HA -0.150 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 55.145 54.000 0.040 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 0.019 119.801 119.800 -0.029 0.000 2.045 119 Q HA -0.121 4.218 4.340 -0.001 0.000 0.206 119 Q C 2.269 178.298 176.000 0.047 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 -0.562 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 2.185 178.599 176.300 0.189 0.000 1.063 120 M CA 1.306 56.655 55.300 0.081 0.000 1.119 120 M CB -0.348 32.248 32.600 -0.007 0.000 1.377 120 M HN 0.094 nan 8.290 nan 0.000 0.415 121 Q N 1.086 120.963 119.800 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 1.739 57.609 55.803 0.112 0.000 0.858 121 Q CB -0.189 28.592 28.738 0.072 0.000 0.907 121 Q HN 0.622 nan 8.270 nan 0.000 0.433 122 Q N -0.821 119.121 119.800 0.236 0.000 2.061 122 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 122 Q C 1.585 177.736 176.000 0.252 0.000 0.984 122 Q CA 1.528 57.500 55.803 0.282 0.000 0.846 122 Q CB -0.148 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 -0.150 120.226 120.300 0.126 0.000 2.680 123 Y HA -0.079 4.470 4.550 -0.001 0.000 0.303 123 Y C 2.157 178.060 175.900 0.005 0.000 1.166 123 Y CA 0.800 58.940 58.100 0.067 0.000 1.344 123 Y CB -0.259 38.209 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 -0.021 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 -1.337 118.371 119.800 -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 -0.178 55.453 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 0.352 nan 8.270 nan 0.000 0.480 126 Y N 3.129 123.368 120.300 -0.102 0.000 3.180 126 Y HA 0.257 4.807 4.550 -0.001 0.000 0.386 126 Y C 1.615 177.445 175.900 -0.117 0.000 1.054 126 Y CA 0.986 59.012 58.100 -0.123 0.000 2.020 126 Y CB -0.622 37.729 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 1.207 176.103 174.900 -0.006 0.000 1.271 127 G CA -0.037 45.060 45.100 -0.005 0.000 1.003 127 G HN 0.861 nan 8.290 nan 0.000 0.549 128 G N -0.275 108.522 108.800 -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 -0.177 174.714 174.900 -0.016 0.000 0.655 128 G CA 1.309 46.403 45.100 -0.010 0.000 2.105 128 G HN 1.807 nan 8.290 nan 0.000 0.558 129 V N 1.610 121.521 119.914 -0.004 0.000 2.915 129 V HA 0.361 4.480 4.120 -0.001 0.000 0.273 129 V C -0.306 175.822 176.094 0.057 0.000 1.538 129 V CA -1.220 61.093 62.300 0.022 0.000 0.946 129 V CB 1.725 33.536 31.823 -0.019 0.000 1.183 129 V HN 0.720 nan 8.190 nan 0.000 0.446 130 R N 6.487 127.009 120.500 0.038 0.000 2.438 130 R HA 0.491 4.830 4.340 -0.001 0.000 0.287 130 R C -2.351 173.927 176.300 -0.035 0.000 1.077 130 R CA -0.988 55.115 56.100 0.006 0.000 1.034 130 R CB 1.248 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 -1.184 175.997 177.300 -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 1.673 177.541 175.900 -0.052 0.000 1.024 132 Y CA 0.309 58.336 58.100 -0.122 0.000 1.306 132 Y CB -0.302 38.052 38.460 -0.176 0.000 1.149 132 Y HN 0.339 nan 8.280 nan 0.000 0.527 133 G N 3.549 112.394 108.800 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 -0.274 119.680 119.914 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 4.167 119.862 115.700 -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 0.316 121.471 121.223 -0.113 0.000 2.720 136 L HA 0.770 5.109 4.340 -0.001 0.000 0.261 136 L C -1.061 175.627 176.870 -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 -0.529 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 4.209 124.224 119.950 0.110 0.000 2.443 138 F HA 0.859 5.385 4.527 -0.001 0.000 0.335 138 F C 0.452 176.351 175.800 0.164 0.000 1.104 138 F CA -0.552 57.525 58.000 0.127 0.000 1.013 138 F CB 2.087 41.176 39.000 0.147 0.000 1.136 138 F HN 0.726 nan 8.300 nan 0.000 0.470 139 A N 1.677 124.679 122.820 0.303 0.000 2.486 139 A HA 0.955 5.275 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 1.658 20.767 19.000 0.183 0.000 1.278 139 A HN 1.255 nan 8.150 nan 0.000 0.405 140 G N -0.153 108.785 108.800 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 -1.782 173.165 174.900 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 1.567 122.175 120.570 0.064 0.000 2.406 141 I HA 0.563 4.732 4.170 -0.001 0.000 0.290 141 I C -1.094 175.075 176.117 0.088 0.000 0.999 141 I CA -0.659 60.668 61.300 0.044 0.000 1.124 141 I CB 1.410 39.408 38.000 -0.004 0.000 1.289 141 I HN 0.843 nan 8.210 nan 0.000 0.441 142 D N 5.355 125.789 120.400 0.056 0.000 2.666 142 D HA 0.141 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 -0.239 53.778 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 0.464 nan 8.370 nan 0.000 0.633 143 Q N -0.667 119.123 119.800 -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 57.508 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 0.612 nan 8.270 nan 0.000 0.429 144 I N -1.303 119.269 120.570 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 0.008 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 0.347 109.152 108.800 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 -3.094 171.801 174.900 -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 0.416 nan 4.420 nan 0.000 0.267 146 P C -0.415 176.852 177.300 -0.054 0.000 1.205 146 P CA 0.274 63.328 63.100 -0.077 0.000 0.765 146 P CB 0.484 32.089 31.700 -0.158 0.000 0.828 147 R N 2.385 122.874 120.500 -0.019 0.000 2.725 147 R HA 0.713 5.052 4.340 -0.001 0.000 0.277 147 R C -1.398 174.868 176.300 -0.057 0.000 0.987 147 R CA -1.113 54.962 56.100 -0.042 0.000 0.901 147 R CB 1.957 32.336 30.300 0.132 0.000 1.207 147 R HN 0.297 nan 8.270 nan 0.000 0.463 148 L N 2.673 123.728 121.223 -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 -0.310 54.420 54.840 -0.182 0.000 0.831 148 L CB 1.282 43.273 42.059 -0.114 0.000 1.253 148 L HN 0.521 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 0.669 5.195 4.527 -0.001 0.000 0.317 149 F C -0.415 175.504 175.800 0.198 0.000 1.066 149 F CA -0.621 57.526 58.000 0.244 0.000 0.941 149 F CB 2.078 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 0.070 120.720 120.400 0.417 0.000 2.547 150 D HA 0.528 5.168 4.640 -0.001 0.000 0.231 150 D C -1.562 174.889 176.300 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 2.081 121.472 119.300 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 0.080 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 4.139 124.586 120.400 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 -1.740 52.293 54.000 0.055 0.000 1.017 152 D CB 0.845 41.678 40.800 0.056 0.000 1.172 152 D HN 0.194 nan 8.370 nan 0.000 0.561 153 P HA -0.024 nan 4.420 nan 0.000 0.223 153 P C 0.930 178.269 177.300 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 -1.063 121.787 122.820 0.050 0.000 2.167 154 A HA 0.355 4.674 4.320 -0.001 0.000 0.214 154 A C 1.789 179.403 177.584 0.049 0.000 1.151 154 A CA 1.060 53.122 52.037 0.041 0.000 0.735 154 A CB -1.151 17.865 19.000 0.028 0.000 0.802 154 A HN 0.255 nan 8.150 nan 0.000 0.467 155 G N -1.680 107.154 108.800 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 0.638 nan 8.290 nan 0.000 0.527 156 T N 1.138 115.731 114.554 0.064 0.000 2.884 156 T HA 0.552 4.901 4.350 -0.001 0.000 0.298 156 T C 0.282 175.045 174.700 0.104 0.000 0.998 156 T CA 0.539 62.682 62.100 0.072 0.000 1.124 156 T CB 1.990 70.898 68.868 0.067 0.000 0.931 156 T HN 0.777 nan 8.240 nan 0.000 0.531 157 I N 2.591 123.229 120.570 0.113 0.000 2.582 157 I HA 0.570 4.739 4.170 -0.001 0.000 0.292 157 I C -1.575 174.665 176.117 0.204 0.000 1.066 157 I CA -0.876 60.527 61.300 0.172 0.000 1.053 157 I CB 1.907 39.976 38.000 0.114 0.000 1.241 157 I HN 0.639 nan 8.210 nan 0.000 0.421 158 N N 4.558 123.444 118.700 0.311 0.000 2.331 158 N HA 0.332 5.071 4.740 -0.001 0.000 0.280 158 N C -1.847 173.815 175.510 0.254 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 0.588 nan 8.380 nan 0.000 0.476 159 E N 1.056 121.236 120.200 -0.034 0.000 2.216 159 E HA 0.355 4.704 4.350 -0.001 0.000 0.279 159 E C -1.244 175.138 176.600 -0.363 0.000 0.997 159 E CA -0.350 55.838 56.400 -0.353 0.000 0.817 159 E CB 0.709 30.084 29.700 -0.541 0.000 1.096 159 E HN 0.427 nan 8.360 nan 0.000 0.393 160 Y N 2.323 122.452 120.300 -0.285 0.000 2.650 160 Y HA 0.291 4.841 4.550 -0.001 0.000 0.331 160 Y C 0.866 176.635 175.900 -0.219 0.000 1.082 160 Y CA -0.896 57.082 58.100 -0.202 0.000 1.171 160 Y CB 1.153 39.512 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 -0.857 175.568 176.600 -0.292 0.000 1.058 161 K CA 0.720 56.927 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 -0.992 121.669 122.820 -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 1.070 19.663 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 -1.181 173.352 174.700 -0.278 0.000 1.667 163 T CA 0.680 62.568 62.100 -0.354 0.000 0.987 163 T CB 1.063 69.367 68.868 -0.941 0.000 1.652 163 T HN 2.600 nan 8.240 nan 0.000 0.496 164 A N 0.759 123.422 122.820 -0.261 0.000 2.583 164 A HA 0.980 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 1.131 nan 8.150 nan 0.000 0.419 165 I N -2.177 118.319 120.570 -0.124 0.000 3.021 165 I HA 0.675 4.845 4.170 -0.001 0.000 0.305 165 I C 0.379 176.454 176.117 -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 2.157 110.927 108.800 -0.050 0.000 2.445 166 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.212 166 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.212 166 G C 0.430 175.316 174.900 -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 -0.130 115.558 115.700 -0.019 0.000 2.361 167 S HA 0.106 4.576 4.470 -0.001 0.000 0.214 167 S C 2.229 176.825 174.600 -0.007 0.000 1.034 167 S CA 2.402 60.596 58.200 -0.010 0.000 1.025 167 S CB -0.991 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 1.329 110.123 108.800 -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 0.827 175.722 174.900 -0.009 0.000 1.348 168 G CA -0.102 44.995 45.100 -0.005 0.000 1.319 168 G HN 0.585 nan 8.290 nan 0.000 0.555 169 K N 0.536 120.928 120.400 -0.014 0.000 1.978 169 K HA -0.140 4.179 4.320 -0.001 0.000 0.214 169 K C 1.828 178.427 176.600 -0.002 0.000 1.049 169 K CA 1.668 57.943 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 0.446 120.853 120.400 0.011 0.000 2.157 170 D HA -0.252 4.387 4.640 -0.001 0.000 0.191 170 D C 1.802 178.124 176.300 0.037 0.000 1.004 170 D CA 1.653 55.667 54.000 0.025 0.000 0.854 170 D CB -0.177 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 1.098 123.940 122.820 0.037 0.000 1.828 171 A HA -0.138 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 1.651 53.723 52.037 0.059 0.000 0.614 171 A CB -1.161 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 3.905 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 2.594 64.915 62.300 0.036 0.000 1.042 172 V CB -0.417 31.381 31.823 -0.041 0.000 0.650 172 V HN 0.383 nan 8.190 nan 0.000 0.450 173 V N -0.155 119.777 119.914 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 2.857 65.176 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 -0.210 115.552 115.700 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 1.684 59.951 58.200 0.111 0.000 0.988 174 S CB -0.516 62.732 63.200 0.081 0.000 0.838 174 S HN 0.715 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 4.394 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 1.129 59.150 58.000 0.035 0.000 1.214 175 F CB -0.719 38.298 39.000 0.028 0.000 0.978 175 F HN 0.071 nan 8.300 nan 0.000 0.474 176 L N 0.566 122.049 121.223 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 40.189 42.059 0.111 0.000 0.892 176 L HN 0.238 nan 8.230 nan 0.000 0.431 177 E N 0.077 120.382 120.200 0.174 0.000 2.208 177 E HA -0.273 4.077 4.350 -0.001 0.000 0.202 177 E C 2.344 179.026 176.600 0.136 0.000 1.014 177 E CA 1.838 58.315 56.400 0.129 0.000 0.819 177 E CB -0.039 29.717 29.700 0.094 0.000 0.735 177 E HN 0.391 nan 8.360 nan 0.000 0.469 178 R N -0.203 120.383 120.500 0.144 0.000 2.051 178 R HA 0.083 4.423 4.340 -0.001 0.000 0.218 178 R C 1.380 177.749 176.300 0.116 0.000 1.188 178 R CA 1.029 57.183 56.100 0.090 0.000 0.992 178 R CB -0.044 30.262 30.300 0.011 0.000 0.883 178 R HN 0.090 nan 8.270 nan 0.000 0.444 179 E N 0.272 120.578 120.200 0.178 0.000 2.403 179 E HA -0.051 4.299 4.350 -0.001 0.000 0.188 179 E C -0.920 175.830 176.600 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 2.021 122.408 120.300 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 0.455 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 5.602 125.576 120.400 -0.709 0.000 2.316 181 K HA 0.181 4.500 4.320 -0.001 0.000 0.267 181 K C 0.653 176.770 176.600 -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 0.824 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 -0.324 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 2.328 58.594 56.400 -0.224 0.000 0.975 182 E CB -0.178 29.494 29.700 -0.046 0.000 0.901 182 E HN 0.732 nan 8.360 nan 0.000 0.537 183 N N -0.219 118.450 118.700 -0.051 0.000 2.758 183 N HA 0.173 4.912 4.740 -0.001 0.000 0.293 183 N C -1.164 174.361 175.510 0.024 0.000 1.273 183 N CA -0.469 52.593 53.050 0.021 0.000 1.022 183 N CB 0.206 38.712 38.487 0.031 0.000 1.334 183 N HN 0.108 nan 8.380 nan 0.000 0.519 184 L N 1.550 122.767 121.223 -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 -1.690 53.139 54.840 -0.018 0.000 0.907 184 L CB 0.205 42.226 42.059 -0.063 0.000 1.164 184 L HN 0.115 nan 8.230 nan 0.000 0.482 185 P HA 0.026 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 3.499 123.369 120.200 -0.550 0.000 2.170 186 E HA -0.403 3.947 4.350 -0.001 0.000 0.229 186 E C 1.662 178.018 176.600 -0.406 0.000 1.074 186 E CA 2.187 58.050 56.400 -0.894 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 2.085 178.713 176.600 0.046 0.000 1.049 187 K CA 2.124 58.444 56.287 0.054 0.000 0.927 187 K CB -0.063 32.500 32.500 0.105 0.000 0.713 187 K HN 0.262 nan 8.250 nan 0.000 0.443 188 E N -0.423 119.763 120.200 -0.024 0.000 2.152 188 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 188 E C 1.969 178.544 176.600 -0.041 0.000 0.983 188 E CA 0.745 57.140 56.400 -0.009 0.000 0.818 188 E CB -0.035 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 1.388 124.138 122.820 -0.117 0.000 1.877 189 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 189 A C 2.468 179.987 177.584 -0.108 0.000 1.186 189 A CA 1.454 53.433 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 -0.111 119.678 119.914 -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 65.373 62.300 -0.282 0.000 1.051 190 V CB -1.135 30.353 31.823 -0.558 0.000 0.658 190 V HN 0.604 nan 8.190 nan 0.000 0.455 191 T N 1.386 115.915 114.554 -0.043 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 2.131 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 2.391 179.165 176.870 -0.161 0.000 1.077 192 L CA 2.382 57.205 54.840 -0.028 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 -0.382 108.342 108.800 -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 2.683 178.739 176.117 -0.103 0.000 1.125 194 I CA 1.880 63.116 61.300 -0.108 0.000 1.392 194 I CB -0.110 37.859 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 1.458 57.697 56.287 -0.081 0.000 0.932 195 K CB -0.218 32.293 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 -0.732 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 1.605 52.999 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 2.170 179.003 176.870 -0.061 0.000 1.077 197 L CA 2.526 57.293 54.840 -0.122 0.000 0.747 197 L CB -0.592 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 2.197 60.483 58.200 0.144 0.000 1.159 199 S CB -1.242 62.150 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 0.053 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 1.085 177.963 176.870 0.013 0.000 1.133 201 L CA 1.573 56.417 54.840 0.008 0.000 0.798 201 L CB -1.534 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 0.275 120.487 120.200 0.020 0.000 2.441 202 E HA -0.111 4.239 4.350 -0.001 0.000 0.210 202 E C 1.566 178.181 176.600 0.024 0.000 1.306 202 E CA 0.002 56.415 56.400 0.023 0.000 1.307 202 E CB -0.425 29.292 29.700 0.028 0.000 1.297 202 E HN 0.338 nan 8.360 nan 0.000 0.440 203 E N -0.299 119.913 120.200 0.020 0.000 2.152 203 E HA -0.063 4.287 4.350 -0.001 0.000 0.192 203 E C 1.078 177.687 176.600 0.015 0.000 0.983 203 E CA 0.784 57.196 56.400 0.019 0.000 0.818 203 E CB 0.031 29.741 29.700 0.016 0.000 0.758 203 E HN 0.303 nan 8.360 nan 0.000 0.467 204 G N 1.070 109.877 108.800 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 0.571 175.477 174.900 0.011 0.000 1.279 204 G CA 0.527 45.633 45.100 0.010 0.000 1.041 204 G HN 0.280 nan 8.290 nan 0.000 0.539 205 E N 0.482 120.691 120.200 0.014 0.000 4.217 205 E HA -0.357 3.993 4.350 -0.001 0.000 0.199 205 E C 0.656 177.265 176.600 0.015 0.000 1.296 205 E CA 2.109 58.519 56.400 0.016 0.000 2.222 205 E CB -1.383 28.325 29.700 0.014 0.000 1.890 205 E HN 0.538 nan 8.360 nan 0.000 0.299 206 E N 0.350 120.557 120.200 0.012 0.000 2.415 206 E HA 0.076 4.425 4.350 -0.001 0.000 0.260 206 E C 0.977 177.583 176.600 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 5.213 126.443 121.223 0.012 0.000 2.395 207 L HA 0.028 4.367 4.340 -0.001 0.000 0.218 207 L C 0.758 177.632 176.870 0.005 0.000 1.130 207 L CA 1.236 56.080 54.840 0.008 0.000 0.826 207 L CB -0.807 41.258 42.059 0.011 0.000 0.941 207 L HN 0.760 nan 8.230 nan 0.000 0.451 208 K N -0.631 119.775 120.400 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 1.662 57.954 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 1.723 124.548 122.820 0.009 0.000 2.316 209 A HA 0.581 4.900 4.320 -0.001 0.000 0.324 209 A C -2.525 175.061 177.584 0.003 0.000 1.375 209 A CA -1.202 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 0.248 nan 4.420 nan 0.000 0.274 210 P C -0.385 176.898 177.300 -0.029 0.000 1.237 210 P CA -0.224 62.861 63.100 -0.026 0.000 0.793 210 P CB 0.740 32.417 31.700 -0.039 0.000 0.977 211 E N 1.800 121.970 120.200 -0.049 0.000 2.145 211 E HA 0.523 4.872 4.350 -0.001 0.000 0.270 211 E C -1.193 175.349 176.600 -0.096 0.000 0.906 211 E CA -0.640 55.731 56.400 -0.049 0.000 0.761 211 E CB 0.605 30.279 29.700 -0.043 0.000 1.116 211 E HN 0.358 nan 8.360 nan 0.000 0.408 212 I N 2.794 123.290 120.570 -0.124 0.000 2.686 212 I HA 0.778 4.947 4.170 -0.001 0.000 0.295 212 I C -1.783 174.191 176.117 -0.239 0.000 1.114 212 I CA -0.502 60.639 61.300 -0.266 0.000 1.038 212 I CB 1.710 39.408 38.000 -0.503 0.000 1.238 212 I HN 0.645 nan 8.210 nan 0.000 0.420 213 A N 4.518 127.228 122.820 -0.184 0.000 2.587 213 A HA 0.898 5.218 4.320 -0.001 0.000 0.293 213 A C -1.202 176.479 177.584 0.161 0.000 1.087 213 A CA -0.165 51.910 52.037 0.064 0.000 0.692 213 A CB 1.906 20.960 19.000 0.090 0.000 1.291 213 A HN 0.911 nan 8.150 nan 0.000 0.407 214 S N 0.049 115.966 115.700 0.361 0.000 2.588 214 S HA 0.818 5.287 4.470 -0.001 0.000 0.269 214 S C -0.996 173.644 174.600 0.065 0.000 1.157 214 S CA -0.505 57.865 58.200 0.283 0.000 0.824 214 S CB 1.200 64.591 63.200 0.318 0.000 1.126 214 S HN 1.751 nan 8.310 nan 0.000 0.464 215 I N 0.704 121.123 120.570 -0.253 0.000 2.894 215 I HA 0.750 4.920 4.170 -0.001 0.000 0.302 215 I C -1.350 174.638 176.117 -0.215 0.000 1.188 215 I CA -0.188 60.851 61.300 -0.435 0.000 1.014 215 I CB 2.342 39.666 38.000 -1.127 0.000 1.242 215 I HN 0.943 nan 8.210 nan 0.000 0.430 216 T N 4.900 119.375 114.554 -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 4.958 124.838 119.914 -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 0.278 32.092 31.823 -0.015 0.000 0.877 217 V HN 1.561 nan 8.190 nan 0.000 0.504 218 G N 4.450 113.275 108.800 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 -0.536 118.170 118.700 0.009 0.000 3.204 219 N HA 0.470 5.209 4.740 -0.001 0.000 0.285 219 N C -0.597 174.742 175.510 -0.285 0.000 1.536 219 N CA -0.892 52.116 53.050 -0.069 0.000 0.832 219 N CB 0.856 39.310 38.487 -0.055 0.000 1.645 219 N HN 0.280 nan 8.380 nan 0.000 0.586 220 K N -0.611 119.553 120.400 -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 -0.245 0.000 1.024 220 K CA -0.314 55.650 56.287 -0.537 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 1.008 121.187 120.300 -0.203 0.000 2.480 221 Y HA 0.009 4.558 4.550 -0.001 0.000 0.338 221 Y C 0.557 176.443 175.900 -0.024 0.000 1.220 221 Y CA 0.526 58.586 58.100 -0.067 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 4.916 125.575 120.500 0.266 0.000 2.476 222 R HA 0.491 4.830 4.340 -0.001 0.000 0.305 222 R C -1.738 174.731 176.300 0.281 0.000 0.965 222 R CA -0.482 55.735 56.100 0.194 0.000 0.867 222 R CB 0.568 30.938 30.300 0.117 0.000 1.176 222 R HN 0.737 nan 8.270 nan 0.000 0.447 223 I N 5.138 125.826 120.570 0.197 0.000 2.325 223 I HA 0.183 4.352 4.170 -0.001 0.000 0.291 223 I C -0.373 175.893 176.117 0.249 0.000 1.019 223 I CA -0.805 60.617 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 5.260 125.574 120.300 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 -0.827 57.287 58.100 0.025 0.000 1.419 224 Y CB 0.070 38.530 38.460 0.001 0.000 1.250 224 Y HN 0.529 nan 8.280 nan 0.000 0.540 225 D N 2.608 123.080 120.400 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 -0.449 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 0.532 120.377 119.800 0.075 0.000 2.124 226 Q HA -0.329 4.011 4.340 -0.001 0.000 0.215 226 Q C 1.249 177.297 176.000 0.080 0.000 1.015 226 Q CA 2.406 58.251 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 0.088 0.000 0.985 227 E CA 1.408 57.842 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 1.347 57.867 56.400 0.201 0.000 0.801 228 E CB -0.063 29.703 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 2.322 178.610 176.094 0.322 0.000 1.047 229 V CA 2.342 64.876 62.300 0.390 0.000 1.035 229 V CB -0.392 31.549 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 1.791 58.145 56.287 0.111 0.000 0.938 230 K CB -0.200 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 4.202 4.320 -0.001 0.000 0.205 231 K C 1.325 177.776 176.600 -0.248 0.000 1.050 231 K CA 1.294 57.499 56.287 -0.137 0.000 0.938 231 K CB 0.009 32.341 32.500 -0.279 0.000 0.718 231 K HN 0.081 nan 8.250 nan 0.000 0.442 232 F N 0.593 120.564 119.950 0.036 0.000 2.569 232 F HA 0.101 4.628 4.527 -0.001 0.000 0.295 232 F C 1.077 176.884 175.800 0.011 0.000 1.115 232 F CA -0.506 57.508 58.000 0.023 0.000 1.450 232 F CB -0.194 38.822 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 0.106 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