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 3jse_1_A 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 0.000 177.346 177.584 -0.397 0.000 1.274 7 A CA 0.000 51.801 52.037 -0.394 0.000 0.836 7 A CB 0.000 18.627 19.000 -0.623 0.000 0.831 8 Y N 1.545 121.848 120.300 0.005 0.000 2.596 8 Y HA 0.372 4.922 4.550 -0.000 0.000 0.316 8 Y C 1.218 177.153 175.900 0.058 0.000 1.156 8 Y CA 0.644 58.774 58.100 0.051 0.000 1.300 8 Y CB 0.210 38.738 38.460 0.113 0.000 1.130 8 Y HN 0.463 nan 8.280 nan 0.000 0.518 9 D N -0.533 119.914 120.400 0.077 0.000 2.474 9 D HA 0.136 4.776 4.640 -0.000 0.000 0.213 9 D C 1.433 177.758 176.300 0.041 0.000 1.120 9 D CA 0.382 54.402 54.000 0.033 0.000 0.836 9 D CB 0.423 41.221 40.800 -0.003 0.000 1.019 9 D HN 0.124 nan 8.370 nan 0.000 0.507 10 R N -0.535 119.984 120.500 0.032 0.000 2.549 10 R HA 0.568 4.908 4.340 -0.000 0.000 0.344 10 R C -0.782 175.527 176.300 0.015 0.000 0.979 10 R CA 0.023 56.141 56.100 0.031 0.000 1.140 10 R CB 1.539 31.847 30.300 0.013 0.000 1.377 10 R HN 0.012 nan 8.270 nan 0.000 0.541 11 A N 0.103 122.925 122.820 0.003 0.000 2.488 11 A HA 0.271 4.591 4.320 -0.000 0.000 0.298 11 A C 0.008 177.564 177.584 -0.046 0.000 1.044 11 A CA -0.615 51.413 52.037 -0.015 0.000 0.693 11 A CB 0.910 19.901 19.000 -0.015 0.000 1.272 11 A HN 0.139 nan 8.150 nan 0.000 0.402 12 I N 2.143 122.680 120.570 -0.055 0.000 2.567 12 I HA -0.146 4.024 4.170 -0.000 0.000 0.257 12 I C 2.290 178.318 176.117 -0.148 0.000 1.184 12 I CA 2.691 63.936 61.300 -0.091 0.000 1.451 12 I CB 0.076 38.040 38.000 -0.060 0.000 1.089 12 I HN 0.756 nan 8.210 nan 0.000 0.441 13 T N -2.978 111.503 114.554 -0.121 0.000 3.129 13 T HA 0.194 4.544 4.350 -0.000 0.000 0.251 13 T C 0.516 175.124 174.700 -0.153 0.000 1.117 13 T CA -0.119 61.893 62.100 -0.147 0.000 1.034 13 T CB -0.649 68.165 68.868 -0.090 0.000 0.968 13 T HN -0.049 nan 8.240 nan 0.000 0.526 14 V N 2.156 121.987 119.914 -0.138 0.000 2.370 14 V HA 0.479 4.599 4.120 -0.000 0.000 0.283 14 V C -0.448 175.586 176.094 -0.100 0.000 1.023 14 V CA -1.228 61.049 62.300 -0.038 0.000 0.857 14 V CB 0.619 32.484 31.823 0.069 0.000 0.985 14 V HN 0.295 nan 8.190 nan 0.000 0.443 15 F N 2.896 122.865 119.950 0.031 0.000 2.389 15 F HA 0.403 4.930 4.527 -0.000 0.000 0.337 15 F C 1.202 176.987 175.800 -0.024 0.000 1.112 15 F CA 0.111 58.102 58.000 -0.015 0.000 1.192 15 F CB 1.449 40.418 39.000 -0.051 0.000 1.185 15 F HN 0.604 nan 8.300 nan 0.000 0.552 16 S N 2.744 118.538 115.700 0.158 0.000 2.614 16 S HA 0.283 4.753 4.470 -0.000 0.000 0.265 16 S C -1.961 172.512 174.600 -0.212 0.000 1.303 16 S CA -1.084 57.048 58.200 -0.113 0.000 1.000 16 S CB 1.159 64.464 63.200 0.175 0.000 0.935 16 S HN 0.390 nan 8.310 nan 0.000 0.551 17 P HA -0.051 nan 4.420 nan 0.000 0.219 17 P C 0.310 177.537 177.300 -0.122 0.000 1.146 17 P CA 1.085 64.036 63.100 -0.249 0.000 0.808 17 P CB -0.059 31.487 31.700 -0.256 0.000 0.779 18 D N -1.628 118.729 120.400 -0.072 0.000 2.349 18 D HA 0.135 4.775 4.640 -0.000 0.000 0.224 18 D C 1.221 177.492 176.300 -0.048 0.000 1.029 18 D CA 0.741 54.717 54.000 -0.040 0.000 0.879 18 D CB -0.523 40.279 40.800 0.003 0.000 0.906 18 D HN 0.103 nan 8.370 nan 0.000 0.528 19 G N 1.437 110.215 108.800 -0.037 0.000 2.248 19 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.263 19 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.263 19 G C 0.070 175.061 174.900 0.150 0.000 1.082 19 G CA -0.336 44.756 45.100 -0.014 0.000 0.863 19 G HN 0.273 nan 8.290 nan 0.000 0.495 20 R N -1.213 119.345 120.500 0.096 0.000 2.832 20 R HA 0.747 5.087 4.340 -0.000 0.000 0.271 20 R C 0.002 176.160 176.300 -0.238 0.000 0.996 20 R CA -0.986 55.010 56.100 -0.173 0.000 0.977 20 R CB 1.404 31.356 30.300 -0.580 0.000 1.168 20 R HN 0.155 nan 8.270 nan 0.000 0.482 21 L N 3.014 124.011 121.223 -0.376 0.000 2.387 21 L HA 0.293 4.633 4.340 -0.000 0.000 0.259 21 L C 0.216 176.861 176.870 -0.376 0.000 1.050 21 L CA -0.281 54.341 54.840 -0.365 0.000 0.922 21 L CB 0.536 42.383 42.059 -0.354 0.000 1.280 21 L HN 0.660 nan 8.230 nan 0.000 0.449 22 F N 0.493 120.292 119.950 -0.251 0.000 2.161 22 F HA -0.229 4.298 4.527 0.000 0.000 0.300 22 F C 2.510 177.889 175.800 -0.702 0.000 1.089 22 F CA 1.260 58.975 58.000 -0.474 0.000 1.282 22 F CB -0.069 38.615 39.000 -0.527 0.000 1.010 22 F HN 0.486 nan 8.300 nan 0.000 0.485 23 Q N 0.340 119.961 119.800 -0.298 0.000 2.181 23 Q HA -0.136 4.204 4.340 -0.000 0.000 0.205 23 Q C 2.130 178.088 176.000 -0.070 0.000 0.980 23 Q CA 1.459 57.152 55.803 -0.184 0.000 0.862 23 Q CB -0.447 28.248 28.738 -0.073 0.000 0.905 23 Q HN 0.288 nan 8.270 nan 0.000 0.429 24 V N 0.143 119.996 119.914 -0.101 0.000 2.488 24 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 24 V C 1.896 177.993 176.094 0.004 0.000 1.046 24 V CA 1.833 64.110 62.300 -0.038 0.000 1.053 24 V CB -0.432 31.351 31.823 -0.068 0.000 0.679 24 V HN 0.391 nan 8.190 nan 0.000 0.458 25 E N -0.741 119.435 120.200 -0.041 0.000 2.118 25 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 25 E C 2.115 178.864 176.600 0.249 0.000 0.992 25 E CA 1.631 58.066 56.400 0.059 0.000 0.804 25 E CB -0.211 29.494 29.700 0.010 0.000 0.741 25 E HN 0.726 nan 8.360 nan 0.000 0.458 26 Y N 0.154 120.506 120.300 0.086 0.000 2.200 26 Y HA -0.163 4.387 4.550 -0.000 0.000 0.290 26 Y C 2.638 178.568 175.900 0.050 0.000 1.137 26 Y CA 0.004 58.149 58.100 0.075 0.000 1.163 26 Y CB -0.115 38.392 38.460 0.079 0.000 0.988 26 Y HN 0.103 nan 8.280 nan 0.000 0.518 27 A N 1.028 123.974 122.820 0.210 0.000 1.948 27 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 27 A C 2.084 179.730 177.584 0.103 0.000 1.177 27 A CA 1.927 54.039 52.037 0.126 0.000 0.636 27 A CB -0.709 18.349 19.000 0.096 0.000 0.815 27 A HN 0.435 nan 8.150 nan 0.000 0.449 28 R N -0.560 120.004 120.500 0.106 0.000 2.152 28 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 28 R C 1.837 178.182 176.300 0.075 0.000 1.117 28 R CA 1.201 57.351 56.100 0.082 0.000 0.981 28 R CB -0.163 30.184 30.300 0.078 0.000 0.870 28 R HN 0.522 nan 8.270 nan 0.000 0.451 29 E N 0.527 120.782 120.200 0.092 0.000 2.152 29 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 29 E C 1.995 178.617 176.600 0.037 0.000 0.983 29 E CA 1.040 57.475 56.400 0.058 0.000 0.818 29 E CB -0.121 29.606 29.700 0.045 0.000 0.758 29 E HN 0.336 nan 8.360 nan 0.000 0.467 30 A N 1.146 123.993 122.820 0.044 0.000 1.978 30 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 30 A C 2.534 180.132 177.584 0.022 0.000 1.170 30 A CA 1.392 53.447 52.037 0.030 0.000 0.636 30 A CB -0.597 18.427 19.000 0.039 0.000 0.810 30 A HN 0.144 nan 8.150 nan 0.000 0.448 31 V N 0.006 119.936 119.914 0.027 0.000 2.626 31 V HA -0.234 3.886 4.120 -0.000 0.000 0.252 31 V C 2.223 178.320 176.094 0.005 0.000 1.067 31 V CA 2.128 64.436 62.300 0.015 0.000 1.081 31 V CB -0.674 31.161 31.823 0.019 0.000 0.686 31 V HN 0.552 nan 8.190 nan 0.000 0.468 32 K N 0.283 120.689 120.400 0.010 0.000 2.283 32 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 32 K C 1.892 178.491 176.600 -0.003 0.000 1.048 32 K CA 0.820 57.109 56.287 0.004 0.000 0.948 32 K CB -0.121 32.385 32.500 0.010 0.000 0.742 32 K HN 0.461 nan 8.250 nan 0.000 0.458 33 K N 0.730 121.129 120.400 -0.002 0.000 2.459 33 K HA 0.024 4.344 4.320 -0.000 0.000 0.193 33 K C 1.051 177.645 176.600 -0.010 0.000 1.030 33 K CA 0.100 56.383 56.287 -0.006 0.000 1.026 33 K CB 0.342 32.839 32.500 -0.005 0.000 0.809 33 K HN 0.100 nan 8.250 nan 0.000 0.504 34 G N 0.772 109.564 108.800 -0.013 0.000 2.562 34 G HA2 0.114 4.074 3.960 -0.000 0.000 0.275 34 G HA3 0.114 4.074 3.960 -0.000 0.000 0.275 34 G C -0.364 174.520 174.900 -0.026 0.000 1.196 34 G CA -0.566 44.522 45.100 -0.020 0.000 0.908 34 G HN -0.006 nan 8.290 nan 0.000 0.524 35 S N -0.517 115.165 115.700 -0.030 0.000 2.568 35 S HA 0.205 4.675 4.470 -0.000 0.000 0.282 35 S C 0.760 175.334 174.600 -0.044 0.000 1.338 35 S CA -0.064 58.115 58.200 -0.036 0.000 1.045 35 S CB 0.573 63.750 63.200 -0.038 0.000 0.873 35 S HN 0.627 nan 8.310 nan 0.000 0.516 36 T N 3.049 117.575 114.554 -0.047 0.000 2.884 36 T HA 0.538 4.888 4.350 -0.000 0.000 0.298 36 T C 0.153 174.812 174.700 -0.068 0.000 0.998 36 T CA -0.297 61.770 62.100 -0.056 0.000 1.124 36 T CB 0.730 69.564 68.868 -0.056 0.000 0.931 36 T HN 0.737 nan 8.240 nan 0.000 0.531 37 A N 2.714 125.488 122.820 -0.077 0.000 2.556 37 A HA 0.881 5.201 4.320 -0.000 0.000 0.294 37 A C -1.303 176.224 177.584 -0.095 0.000 1.091 37 A CA -0.994 50.991 52.037 -0.086 0.000 0.704 37 A CB 1.269 20.217 19.000 -0.088 0.000 1.300 37 A HN 0.840 nan 8.150 nan 0.000 0.406 38 L N -1.643 119.523 121.223 -0.096 0.000 2.469 38 L HA 1.042 5.382 4.340 -0.000 0.000 0.256 38 L C -0.154 176.667 176.870 -0.082 0.000 1.006 38 L CA -0.291 54.489 54.840 -0.100 0.000 0.832 38 L CB 1.621 43.624 42.059 -0.094 0.000 1.421 38 L HN 1.183 nan 8.230 nan 0.000 0.410 39 G N 1.288 110.040 108.800 -0.081 0.000 2.563 39 G HA2 0.792 4.752 3.960 -0.000 0.000 0.302 39 G HA3 0.792 4.752 3.960 -0.000 0.000 0.302 39 G C -1.281 173.602 174.900 -0.028 0.000 1.301 39 G CA -0.633 44.446 45.100 -0.034 0.000 0.965 39 G HN 1.160 nan 8.290 nan 0.000 0.480 40 M N 0.006 119.631 119.600 0.043 0.000 2.465 40 M HA 0.596 5.076 4.480 -0.000 0.000 0.284 40 M C -1.592 174.808 176.300 0.166 0.000 1.212 40 M CA -0.969 54.375 55.300 0.074 0.000 0.910 40 M CB 2.349 35.036 32.600 0.146 0.000 1.725 40 M HN 0.270 nan 8.290 nan 0.000 0.477 41 K N 2.550 123.036 120.400 0.143 0.000 2.218 41 K HA 0.630 4.950 4.320 -0.000 0.000 0.276 41 K C -1.080 175.681 176.600 0.269 0.000 1.022 41 K CA -0.128 56.218 56.287 0.099 0.000 0.946 41 K CB 0.819 33.353 32.500 0.057 0.000 1.000 41 K HN 0.588 nan 8.250 nan 0.000 0.468 42 F N -0.975 119.042 119.950 0.111 0.000 2.849 42 F HA 0.640 5.167 4.527 -0.000 0.000 0.341 42 F C -0.724 175.103 175.800 0.046 0.000 1.185 42 F CA -1.704 56.341 58.000 0.075 0.000 1.007 42 F CB 0.195 39.232 39.000 0.061 0.000 1.454 42 F HN 0.386 nan 8.300 nan 0.000 0.518 43 A N 1.221 124.256 122.820 0.359 0.000 2.526 43 A HA 0.210 4.530 4.320 -0.000 0.000 0.267 43 A C 0.241 177.865 177.584 0.067 0.000 1.095 43 A CA 0.550 52.692 52.037 0.175 0.000 0.775 43 A CB -2.024 17.095 19.000 0.198 0.000 1.036 43 A HN 0.935 nan 8.150 nan 0.000 0.510 44 N N 0.314 118.971 118.700 -0.071 0.000 2.725 44 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 44 N C 0.292 175.637 175.510 -0.274 0.000 1.103 44 N CA 1.118 54.099 53.050 -0.114 0.000 0.707 44 N CB -0.872 37.607 38.487 -0.014 0.000 1.043 44 N HN 1.323 nan 8.380 nan 0.000 0.553 45 G N -1.837 106.575 108.800 -0.646 0.000 2.488 45 G HA2 0.625 4.585 3.960 -0.000 0.000 0.301 45 G HA3 0.625 4.585 3.960 -0.000 0.000 0.301 45 G C -1.855 172.394 174.900 -1.085 0.000 1.339 45 G CA -0.021 44.533 45.100 -0.910 0.000 0.803 45 G HN 0.410 nan 8.290 nan 0.000 0.482 46 V N -0.420 119.096 119.914 -0.664 0.000 3.087 46 V HA 0.840 4.960 4.120 -0.000 0.000 0.306 46 V C -1.541 174.622 176.094 0.115 0.000 1.187 46 V CA -0.523 61.646 62.300 -0.217 0.000 0.999 46 V CB 1.951 33.727 31.823 -0.079 0.000 1.049 46 V HN 1.592 nan 8.190 nan 0.000 0.431 47 L N 3.991 125.354 121.223 0.234 0.000 2.376 47 L HA 0.864 5.204 4.340 -0.000 0.000 0.258 47 L C -1.547 175.389 176.870 0.109 0.000 1.013 47 L CA -0.648 54.317 54.840 0.209 0.000 0.822 47 L CB 2.014 44.186 42.059 0.189 0.000 1.388 47 L HN 0.563 nan 8.230 nan 0.000 0.413 48 L N 1.886 123.142 121.223 0.056 0.000 2.370 48 L HA 0.721 5.061 4.340 -0.000 0.000 0.266 48 L C -0.971 175.843 176.870 -0.093 0.000 1.002 48 L CA -0.559 54.275 54.840 -0.010 0.000 0.818 48 L CB 2.316 44.375 42.059 0.001 0.000 1.325 48 L HN 0.608 nan 8.230 nan 0.000 0.418 49 I N 0.917 121.423 120.570 -0.106 0.000 2.619 49 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 49 I C -0.700 175.352 176.117 -0.107 0.000 1.100 49 I CA -0.252 60.967 61.300 -0.136 0.000 1.043 49 I CB 2.350 40.256 38.000 -0.156 0.000 1.239 49 I HN 0.427 nan 8.210 nan 0.000 0.420 50 S N 3.308 118.949 115.700 -0.100 0.000 2.571 50 S HA 0.387 4.857 4.470 -0.000 0.000 0.284 50 S C -0.942 173.615 174.600 -0.072 0.000 1.128 50 S CA -0.584 57.566 58.200 -0.083 0.000 0.970 50 S CB 1.532 64.685 63.200 -0.078 0.000 1.039 50 S HN 0.632 nan 8.310 nan 0.000 0.485 51 D N 2.180 122.540 120.400 -0.066 0.000 2.393 51 D HA 0.454 5.094 4.640 -0.000 0.000 0.246 51 D C -0.528 175.745 176.300 -0.045 0.000 1.275 51 D CA 0.245 54.213 54.000 -0.053 0.000 0.979 51 D CB 0.519 41.288 40.800 -0.051 0.000 1.101 51 D HN 0.651 nan 8.370 nan 0.000 0.505 52 K N -0.164 120.215 120.400 -0.036 0.000 2.606 52 K HA 0.294 4.614 4.320 -0.000 0.000 0.259 52 K C -0.980 175.606 176.600 -0.023 0.000 1.001 52 K CA -0.932 55.338 56.287 -0.030 0.000 0.881 52 K CB 0.983 33.466 32.500 -0.027 0.000 1.288 52 K HN 0.047 nan 8.250 nan 0.000 0.452 53 K N 2.000 122.387 120.400 -0.022 0.000 2.440 53 K HA -0.006 4.314 4.320 -0.000 0.000 0.275 53 K C -0.351 176.240 176.600 -0.014 0.000 1.082 53 K CA 0.146 56.423 56.287 -0.017 0.000 1.135 53 K CB 0.313 32.803 32.500 -0.016 0.000 0.864 53 K HN 0.375 nan 8.250 nan 0.000 0.479 54 V N 5.271 125.178 119.914 -0.012 0.000 2.239 54 V HA 0.111 4.231 4.120 -0.000 0.000 0.267 54 V C 1.382 177.471 176.094 -0.008 0.000 1.056 54 V CA -0.592 61.703 62.300 -0.009 0.000 0.830 54 V CB 0.735 32.553 31.823 -0.008 0.000 1.090 54 V HN 0.720 nan 8.190 nan 0.000 0.459 55 R N 1.587 122.083 120.500 -0.008 0.000 2.276 55 R HA -0.087 4.253 4.340 -0.000 0.000 0.243 55 R C 0.760 177.056 176.300 -0.005 0.000 1.161 55 R CA 1.260 57.356 56.100 -0.007 0.000 1.007 55 R CB 0.150 30.446 30.300 -0.006 0.000 0.867 55 R HN 0.725 nan 8.270 nan 0.000 0.472 56 S N -2.646 113.052 115.700 -0.005 0.000 2.690 56 S HA 0.134 4.604 4.470 -0.000 0.000 0.264 56 S C -0.381 174.217 174.600 -0.003 0.000 1.040 56 S CA -0.420 57.778 58.200 -0.003 0.000 0.869 56 S CB 0.377 63.575 63.200 -0.003 0.000 1.132 56 S HN 0.320 nan 8.310 nan 0.000 0.474 57 R N 1.045 121.543 120.500 -0.002 0.000 2.362 57 R HA 0.489 4.829 4.340 -0.000 0.000 0.227 57 R C 1.231 177.530 176.300 -0.001 0.000 0.905 57 R CA 0.396 56.495 56.100 -0.001 0.000 1.067 57 R CB -0.453 29.846 30.300 -0.001 0.000 1.078 57 R HN 0.468 nan 8.270 nan 0.000 0.516 58 L N 0.555 121.777 121.223 -0.002 0.000 2.492 58 L HA 0.207 4.547 4.340 -0.000 0.000 0.223 58 L C 0.608 177.477 176.870 -0.002 0.000 1.132 58 L CA -0.047 54.792 54.840 -0.001 0.000 0.850 58 L CB -0.150 41.908 42.059 -0.001 0.000 0.966 58 L HN 0.193 nan 8.230 nan 0.000 0.454 59 I N 0.455 121.024 120.570 -0.002 0.000 2.882 59 I HA -0.004 4.166 4.170 -0.000 0.000 0.286 59 I C 0.763 176.879 176.117 -0.002 0.000 1.139 59 I CA 0.337 61.636 61.300 -0.003 0.000 1.379 59 I CB 0.587 38.585 38.000 -0.004 0.000 1.410 59 I HN 0.062 nan 8.210 nan 0.000 0.594 60 E N 4.633 124.832 120.200 -0.002 0.000 2.081 60 E HA 0.059 4.409 4.350 -0.000 0.000 0.281 60 E C 0.682 177.281 176.600 -0.002 0.000 0.986 60 E CA -0.337 56.062 56.400 -0.002 0.000 0.796 60 E CB 1.512 31.211 29.700 -0.002 0.000 1.085 60 E HN 0.440 nan 8.360 nan 0.000 0.398 61 Q N 3.671 123.470 119.800 -0.001 0.000 2.030 61 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 61 Q C 0.375 176.374 176.000 -0.002 0.000 0.986 61 Q CA 1.456 57.258 55.803 -0.001 0.000 0.843 61 Q CB 0.044 28.782 28.738 0.001 0.000 0.904 61 Q HN 0.417 nan 8.270 nan 0.000 0.420 62 N N 0.711 119.411 118.700 0.000 0.000 2.715 62 N HA 0.030 4.770 4.740 -0.000 0.000 0.254 62 N C -0.798 174.711 175.510 -0.003 0.000 1.306 62 N CA 0.121 53.172 53.050 0.000 0.000 0.956 62 N CB 0.172 38.661 38.487 0.003 0.000 1.296 62 N HN -0.038 nan 8.380 nan 0.000 0.512 63 S N -0.532 115.165 115.700 -0.006 0.000 2.596 63 S HA 0.506 4.976 4.470 -0.000 0.000 0.270 63 S C -0.955 173.639 174.600 -0.011 0.000 1.155 63 S CA -0.943 57.252 58.200 -0.008 0.000 0.827 63 S CB 0.548 63.745 63.200 -0.006 0.000 1.130 63 S HN 0.145 nan 8.310 nan 0.000 0.467 64 I N 2.273 122.835 120.570 -0.013 0.000 3.049 64 I HA -0.172 3.998 4.170 -0.000 0.000 0.126 64 I C -0.153 175.951 176.117 -0.022 0.000 0.920 64 I CA 0.899 62.190 61.300 -0.016 0.000 2.773 64 I CB -0.747 37.245 38.000 -0.013 0.000 0.831 64 I HN 0.400 nan 8.210 nan 0.000 0.349 65 E N 6.368 126.552 120.200 -0.028 0.000 2.301 65 E HA 0.237 4.587 4.350 -0.000 0.000 0.275 65 E C 1.100 177.672 176.600 -0.047 0.000 1.030 65 E CA -0.592 55.787 56.400 -0.035 0.000 0.852 65 E CB 0.915 30.593 29.700 -0.037 0.000 1.060 65 E HN 0.307 nan 8.360 nan 0.000 0.401 66 K N 1.187 121.556 120.400 -0.052 0.000 2.167 66 K HA 0.144 4.464 4.320 -0.000 0.000 0.203 66 K C 0.753 177.303 176.600 -0.083 0.000 1.052 66 K CA 0.528 56.777 56.287 -0.064 0.000 0.956 66 K CB 0.215 32.678 32.500 -0.060 0.000 0.735 66 K HN 0.485 nan 8.250 nan 0.000 0.451 67 I N 2.865 123.385 120.570 -0.083 0.000 2.325 67 I HA 0.060 4.230 4.170 -0.000 0.000 0.291 67 I C -0.043 176.007 176.117 -0.112 0.000 1.019 67 I CA -0.227 61.009 61.300 -0.107 0.000 1.302 67 I CB 1.031 38.968 38.000 -0.104 0.000 1.401 67 I HN -0.057 nan 8.210 nan 0.000 0.485 68 Q N 6.896 126.616 119.800 -0.133 0.000 2.340 68 Q HA 0.516 4.856 4.340 -0.000 0.000 0.268 68 Q C -0.773 175.138 176.000 -0.148 0.000 1.031 68 Q CA -0.844 54.889 55.803 -0.116 0.000 0.804 68 Q CB 3.238 31.922 28.738 -0.091 0.000 1.286 68 Q HN 0.593 nan 8.270 nan 0.000 0.448 69 L N 3.254 124.390 121.223 -0.145 0.000 2.380 69 L HA 0.139 4.479 4.340 -0.000 0.000 0.273 69 L C 1.191 178.018 176.870 -0.072 0.000 1.138 69 L CA -0.249 54.493 54.840 -0.164 0.000 0.832 69 L CB 0.460 42.431 42.059 -0.145 0.000 1.124 69 L HN 0.571 nan 8.230 nan 0.000 0.454 70 I N 0.749 121.301 120.570 -0.029 0.000 2.628 70 I HA 0.038 4.208 4.170 -0.000 0.000 0.255 70 I C 0.708 176.842 176.117 0.029 0.000 1.119 70 I CA 0.956 62.278 61.300 0.036 0.000 1.448 70 I CB -0.750 37.324 38.000 0.123 0.000 1.133 70 I HN 0.693 nan 8.210 nan 0.000 0.438 71 D N -1.143 119.278 120.400 0.035 0.000 3.009 71 D HA 0.076 4.716 4.640 -0.000 0.000 0.318 71 D C 0.271 176.560 176.300 -0.017 0.000 1.273 71 D CA -0.365 53.650 54.000 0.024 0.000 1.001 71 D CB 0.385 41.228 40.800 0.073 0.000 1.411 71 D HN -0.298 nan 8.370 nan 0.000 0.577 72 D N -1.489 118.839 120.400 -0.120 0.000 2.264 72 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 72 D C 0.557 176.670 176.300 -0.312 0.000 0.966 72 D CA 1.169 54.980 54.000 -0.315 0.000 0.864 72 D CB -0.053 40.383 40.800 -0.607 0.000 0.933 72 D HN 0.391 nan 8.370 nan 0.000 0.499 73 Y N -0.861 119.571 120.300 0.219 0.000 2.481 73 Y HA 0.297 4.847 4.550 -0.000 0.000 0.247 73 Y C 0.076 176.186 175.900 0.350 0.000 1.151 73 Y CA -0.366 57.881 58.100 0.246 0.000 1.238 73 Y CB 1.096 39.626 38.460 0.117 0.000 1.179 73 Y HN -0.323 nan 8.280 nan 0.000 0.524 74 V N 0.280 120.442 119.914 0.413 0.000 2.733 74 V HA 0.864 4.984 4.120 -0.000 0.000 0.306 74 V C -0.482 175.673 176.094 0.101 0.000 1.084 74 V CA -1.181 61.324 62.300 0.342 0.000 0.905 74 V CB 1.466 33.439 31.823 0.249 0.000 1.010 74 V HN 0.092 nan 8.190 nan 0.000 0.424 75 A N 2.957 125.797 122.820 0.034 0.000 2.479 75 A HA 1.083 5.403 4.320 -0.000 0.000 0.296 75 A C -0.600 176.949 177.584 -0.058 0.000 1.121 75 A CA -0.257 51.650 52.037 -0.218 0.000 0.743 75 A CB 2.134 20.679 19.000 -0.758 0.000 1.323 75 A HN 1.832 nan 8.150 nan 0.000 0.415 76 A N -0.155 122.563 122.820 -0.171 0.000 2.515 76 A HA 0.772 5.092 4.320 -0.000 0.000 0.298 76 A C -0.638 176.793 177.584 -0.255 0.000 1.059 76 A CA -0.064 51.781 52.037 -0.320 0.000 0.698 76 A CB 1.322 19.988 19.000 -0.556 0.000 1.289 76 A HN 2.199 nan 8.150 nan 0.000 0.404 77 V N -0.555 119.205 119.914 -0.256 0.000 2.769 77 V HA 0.974 5.094 4.120 -0.000 0.000 0.312 77 V C -0.117 175.856 176.094 -0.202 0.000 1.061 77 V CA 0.026 62.215 62.300 -0.186 0.000 0.931 77 V CB 1.236 32.978 31.823 -0.135 0.000 1.010 77 V HN 1.521 nan 8.190 nan 0.000 0.433 78 T N -0.202 114.262 114.554 -0.150 0.000 2.896 78 T HA 0.812 5.162 4.350 -0.000 0.000 0.297 78 T C -0.510 174.139 174.700 -0.085 0.000 1.108 78 T CA -0.325 61.697 62.100 -0.129 0.000 1.004 78 T CB 1.807 70.601 68.868 -0.124 0.000 1.159 78 T HN 1.464 nan 8.240 nan 0.000 0.499 79 S N -0.063 115.598 115.700 -0.065 0.000 2.541 79 S HA 0.868 5.338 4.470 -0.000 0.000 0.271 79 S C 0.110 174.695 174.600 -0.024 0.000 1.133 79 S CA 0.665 58.839 58.200 -0.044 0.000 0.876 79 S CB 0.938 64.112 63.200 -0.044 0.000 1.105 79 S HN 2.300 nan 8.310 nan 0.000 0.470 80 G N 2.403 111.194 108.800 -0.014 0.000 2.295 80 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.195 80 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.195 80 G C -1.410 173.492 174.900 0.005 0.000 1.269 80 G CA -0.578 44.523 45.100 0.002 0.000 1.170 80 G HN 1.004 nan 8.290 nan 0.000 0.511 81 L N 1.893 123.126 121.223 0.017 0.000 2.534 81 L HA 0.212 4.552 4.340 -0.000 0.000 0.271 81 L C 2.351 179.230 176.870 0.016 0.000 1.178 81 L CA 0.159 55.010 54.840 0.019 0.000 0.907 81 L CB 1.005 43.082 42.059 0.030 0.000 1.164 81 L HN 0.820 nan 8.230 nan 0.000 0.482 82 V N 1.310 121.229 119.914 0.007 0.000 2.427 82 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 82 V C 2.258 178.359 176.094 0.011 0.000 1.051 82 V CA 1.635 63.937 62.300 0.002 0.000 1.048 82 V CB -0.903 30.918 31.823 -0.004 0.000 0.666 82 V HN 0.892 nan 8.190 nan 0.000 0.456 83 A N 0.752 123.584 122.820 0.019 0.000 1.902 83 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 83 A C 1.914 179.527 177.584 0.048 0.000 1.181 83 A CA 1.994 54.047 52.037 0.027 0.000 0.623 83 A CB -0.894 18.120 19.000 0.024 0.000 0.818 83 A HN 0.558 nan 8.150 nan 0.000 0.443 84 D N 0.233 120.672 120.400 0.065 0.000 2.123 84 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 84 D C 2.185 178.534 176.300 0.082 0.000 0.992 84 D CA 1.595 55.673 54.000 0.131 0.000 0.833 84 D CB -0.444 40.456 40.800 0.167 0.000 0.954 84 D HN 0.437 nan 8.370 nan 0.000 0.455 85 A N 0.697 123.536 122.820 0.030 0.000 1.898 85 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 85 A C 2.175 179.750 177.584 -0.015 0.000 1.181 85 A CA 1.558 53.586 52.037 -0.014 0.000 0.620 85 A CB -0.466 18.517 19.000 -0.028 0.000 0.819 85 A HN 0.126 nan 8.150 nan 0.000 0.442 86 R N -0.310 120.193 120.500 0.004 0.000 2.082 86 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 86 R C 1.985 178.298 176.300 0.022 0.000 1.136 86 R CA 1.953 58.057 56.100 0.007 0.000 0.935 86 R CB -0.595 29.712 30.300 0.012 0.000 0.842 86 R HN 0.263 nan 8.270 nan 0.000 0.430 87 V N 1.597 121.535 119.914 0.041 0.000 2.317 87 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 87 V C 2.402 178.518 176.094 0.037 0.000 1.065 87 V CA 1.990 64.327 62.300 0.063 0.000 1.049 87 V CB -0.420 31.469 31.823 0.109 0.000 0.651 87 V HN 0.373 nan 8.190 nan 0.000 0.450 88 L N -0.971 120.225 121.223 -0.045 0.000 2.072 88 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 88 L C 2.442 179.341 176.870 0.048 0.000 1.079 88 L CA 0.929 55.704 54.840 -0.109 0.000 0.752 88 L CB -0.497 41.409 42.059 -0.255 0.000 0.906 88 L HN 0.179 nan 8.230 nan 0.000 0.436 89 V N -0.136 119.794 119.914 0.027 0.000 2.407 89 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 89 V C 2.038 178.178 176.094 0.077 0.000 1.055 89 V CA 1.871 64.200 62.300 0.048 0.000 1.049 89 V CB -0.480 31.340 31.823 -0.006 0.000 0.662 89 V HN 0.481 nan 8.190 nan 0.000 0.455 90 D N -0.878 119.565 120.400 0.072 0.000 2.149 90 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 90 D C 1.954 178.305 176.300 0.086 0.000 0.972 90 D CA 1.117 55.156 54.000 0.065 0.000 0.835 90 D CB -0.096 40.735 40.800 0.051 0.000 0.966 90 D HN 0.490 nan 8.370 nan 0.000 0.476 91 F N 2.330 122.269 119.950 -0.020 0.000 2.095 91 F HA -0.219 4.308 4.527 0.000 0.000 0.298 91 F C 2.339 178.131 175.800 -0.014 0.000 1.104 91 F CA 1.673 59.658 58.000 -0.025 0.000 1.232 91 F CB -0.101 38.862 39.000 -0.062 0.000 0.987 91 F HN -0.097 nan 8.300 nan 0.000 0.475 92 A N 0.552 123.507 122.820 0.225 0.000 1.908 92 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 92 A C 2.286 179.875 177.584 0.007 0.000 1.181 92 A CA 1.974 54.097 52.037 0.145 0.000 0.627 92 A CB -0.757 18.408 19.000 0.275 0.000 0.818 92 A HN 0.488 nan 8.150 nan 0.000 0.445 93 R N -0.760 119.746 120.500 0.010 0.000 2.066 93 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 93 R C 2.040 178.298 176.300 -0.071 0.000 1.131 93 R CA 1.588 57.678 56.100 -0.016 0.000 0.955 93 R CB -0.475 29.823 30.300 -0.003 0.000 0.851 93 R HN 0.562 nan 8.270 nan 0.000 0.432 94 I N 0.094 120.592 120.570 -0.119 0.000 2.264 94 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 94 I C 2.516 178.497 176.117 -0.226 0.000 1.111 94 I CA 1.157 62.360 61.300 -0.162 0.000 1.382 94 I CB -0.260 37.630 38.000 -0.182 0.000 1.060 94 I HN 0.153 nan 8.210 nan 0.000 0.418 95 S N 0.171 115.662 115.700 -0.349 0.000 2.368 95 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 95 S C 2.251 176.760 174.600 -0.152 0.000 1.030 95 S CA 1.363 59.367 58.200 -0.327 0.000 0.999 95 S CB -0.256 62.687 63.200 -0.429 0.000 0.844 95 S HN 0.492 nan 8.310 nan 0.000 0.459 96 A N 1.302 124.061 122.820 -0.103 0.000 1.892 96 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 96 A C 2.183 179.752 177.584 -0.024 0.000 1.188 96 A CA 1.688 53.701 52.037 -0.041 0.000 0.631 96 A CB -0.766 18.230 19.000 -0.007 0.000 0.822 96 A HN 0.531 nan 8.150 nan 0.000 0.447 97 Q N -0.548 119.229 119.800 -0.039 0.000 2.119 97 Q HA -0.183 4.157 4.340 -0.000 0.000 0.201 97 Q C 2.134 178.111 176.000 -0.039 0.000 0.972 97 Q CA 1.697 57.483 55.803 -0.028 0.000 0.847 97 Q CB -0.485 28.234 28.738 -0.032 0.000 0.903 97 Q HN 0.838 nan 8.270 nan 0.000 0.433 98 Q N 0.560 120.320 119.800 -0.067 0.000 2.096 98 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 98 Q C 2.017 177.987 176.000 -0.050 0.000 0.982 98 Q CA 1.676 57.436 55.803 -0.071 0.000 0.850 98 Q CB -0.071 28.610 28.738 -0.095 0.000 0.901 98 Q HN 0.455 nan 8.270 nan 0.000 0.422 99 E N 0.579 120.773 120.200 -0.010 0.000 2.106 99 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 99 E C 1.603 178.262 176.600 0.097 0.000 0.984 99 E CA 0.935 57.383 56.400 0.080 0.000 0.806 99 E CB 0.181 29.947 29.700 0.110 0.000 0.750 99 E HN 0.188 nan 8.360 nan 0.000 0.458 100 K N 0.039 120.470 120.400 0.052 0.000 2.097 100 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 100 K C 2.160 178.772 176.600 0.019 0.000 1.050 100 K CA 1.120 57.441 56.287 0.055 0.000 0.938 100 K CB 0.059 32.586 32.500 0.046 0.000 0.718 100 K HN 0.072 nan 8.250 nan 0.000 0.442 101 V N 1.348 121.250 119.914 -0.019 0.000 2.343 101 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 101 V C 2.150 178.182 176.094 -0.104 0.000 1.051 101 V CA 2.030 64.302 62.300 -0.048 0.000 1.036 101 V CB -0.584 31.207 31.823 -0.053 0.000 0.654 101 V HN 0.384 nan 8.190 nan 0.000 0.451 102 T N -0.904 113.537 114.554 -0.189 0.000 2.777 102 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 102 T C 1.517 175.935 174.700 -0.469 0.000 1.040 102 T CA 1.903 63.748 62.100 -0.425 0.000 1.141 102 T CB -0.247 68.184 68.868 -0.729 0.000 0.868 102 T HN 0.562 nan 8.240 nan 0.000 0.444 103 Y N -0.497 119.793 120.300 -0.015 0.000 2.426 103 Y HA 0.459 5.009 4.550 -0.000 0.000 0.249 103 Y C 1.945 177.839 175.900 -0.011 0.000 1.103 103 Y CA -0.241 57.850 58.100 -0.014 0.000 1.256 103 Y CB 0.354 38.803 38.460 -0.017 0.000 1.208 103 Y HN 0.300 nan 8.280 nan 0.000 0.519 104 G N 0.575 109.442 108.800 0.113 0.000 2.217 104 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 104 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 104 G C 0.290 175.233 174.900 0.072 0.000 0.990 104 G CA 0.398 45.541 45.100 0.072 0.000 0.627 104 G HN 0.763 nan 8.290 nan 0.000 0.522 105 S N -1.804 113.954 115.700 0.096 0.000 2.643 105 S HA 0.635 5.105 4.470 -0.000 0.000 0.266 105 S C -1.148 173.486 174.600 0.056 0.000 1.130 105 S CA -0.344 57.892 58.200 0.060 0.000 0.817 105 S CB 1.536 64.747 63.200 0.018 0.000 1.107 105 S HN 1.116 nan 8.310 nan 0.000 0.471 106 L N 2.840 124.078 121.223 0.025 0.000 2.426 106 L HA 0.463 4.803 4.340 -0.000 0.000 0.255 106 L C 0.658 177.510 176.870 -0.031 0.000 1.080 106 L CA -0.484 54.361 54.840 0.008 0.000 0.960 106 L CB 0.708 42.786 42.059 0.033 0.000 1.326 106 L HN 0.768 nan 8.230 nan 0.000 0.441 107 V N 2.059 121.935 119.914 -0.063 0.000 2.343 107 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 107 V C 0.901 176.960 176.094 -0.058 0.000 1.051 107 V CA 1.400 63.655 62.300 -0.074 0.000 1.036 107 V CB -0.413 31.347 31.823 -0.106 0.000 0.654 107 V HN 0.730 nan 8.190 nan 0.000 0.451 108 N N -0.792 117.870 118.700 -0.063 0.000 2.540 108 N HA 0.315 5.055 4.740 -0.000 0.000 0.275 108 N C 0.358 175.832 175.510 -0.060 0.000 1.053 108 N CA -0.273 52.752 53.050 -0.043 0.000 0.876 108 N CB 1.511 39.966 38.487 -0.053 0.000 1.284 108 N HN 0.131 nan 8.380 nan 0.000 0.518 109 I N 1.528 122.083 120.570 -0.025 0.000 2.423 109 I HA -0.239 3.931 4.170 -0.000 0.000 0.254 109 I C 2.106 178.045 176.117 -0.295 0.000 1.151 109 I CA 0.940 62.189 61.300 -0.085 0.000 1.421 109 I CB 0.106 38.135 38.000 0.048 0.000 1.079 109 I HN 0.651 nan 8.210 nan 0.000 0.431 110 E N 1.237 121.252 120.200 -0.309 0.000 2.130 110 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 110 E C 1.744 178.102 176.600 -0.403 0.000 0.998 110 E CA 1.839 57.890 56.400 -0.581 0.000 0.806 110 E CB -0.004 29.557 29.700 -0.232 0.000 0.738 110 E HN 0.595 nan 8.360 nan 0.000 0.459 111 N N 0.151 118.706 118.700 -0.241 0.000 2.142 111 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 111 N C 1.728 177.123 175.510 -0.191 0.000 1.023 111 N CA 0.834 53.778 53.050 -0.177 0.000 0.852 111 N CB -0.189 38.227 38.487 -0.118 0.000 0.998 111 N HN 0.078 nan 8.380 nan 0.000 0.424 112 L N 0.920 122.012 121.223 -0.218 0.000 2.013 112 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 112 L C 1.781 178.439 176.870 -0.352 0.000 1.073 112 L CA 1.577 56.272 54.840 -0.241 0.000 0.753 112 L CB -0.653 41.252 42.059 -0.257 0.000 0.890 112 L HN 0.017 nan 8.230 nan 0.000 0.432 113 V N -0.247 119.342 119.914 -0.541 0.000 2.295 113 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 113 V C 2.613 178.516 176.094 -0.319 0.000 1.049 113 V CA 2.204 64.124 62.300 -0.634 0.000 1.024 113 V CB -0.753 30.602 31.823 -0.781 0.000 0.648 113 V HN 0.473 nan 8.190 nan 0.000 0.447 114 K N -0.176 120.065 120.400 -0.264 0.000 2.074 114 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 114 K C 2.384 178.945 176.600 -0.065 0.000 1.048 114 K CA 1.643 57.849 56.287 -0.135 0.000 0.926 114 K CB -0.299 32.134 32.500 -0.113 0.000 0.713 114 K HN 0.417 nan 8.250 nan 0.000 0.444 115 R N 0.468 120.939 120.500 -0.047 0.000 2.083 115 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 115 R C 2.349 178.725 176.300 0.126 0.000 1.137 115 R CA 1.519 57.656 56.100 0.062 0.000 0.951 115 R CB -0.604 29.743 30.300 0.079 0.000 0.851 115 R HN 0.042 nan 8.270 nan 0.000 0.434 116 V N 1.002 120.966 119.914 0.084 0.000 2.343 116 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 116 V C 2.449 178.484 176.094 -0.100 0.000 1.051 116 V CA 1.916 64.233 62.300 0.028 0.000 1.036 116 V CB -0.686 31.176 31.823 0.066 0.000 0.654 116 V HN 0.404 nan 8.190 nan 0.000 0.451 117 A N -0.429 122.358 122.820 -0.055 0.000 2.015 117 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 117 A C 1.962 179.530 177.584 -0.027 0.000 1.163 117 A CA 1.775 53.790 52.037 -0.036 0.000 0.646 117 A CB -0.441 18.547 19.000 -0.019 0.000 0.806 117 A HN 0.529 nan 8.150 nan 0.000 0.448 118 D N -1.031 119.358 120.400 -0.018 0.000 2.162 118 D HA -0.093 4.547 4.640 -0.000 0.000 0.203 118 D C 2.064 178.373 176.300 0.015 0.000 0.967 118 D CA 1.446 55.457 54.000 0.018 0.000 0.840 118 D CB -0.285 40.539 40.800 0.040 0.000 0.972 118 D HN 0.513 nan 8.370 nan 0.000 0.482 119 Q N 0.303 120.051 119.800 -0.087 0.000 2.135 119 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 119 Q C 2.019 177.967 176.000 -0.086 0.000 0.981 119 Q CA 1.377 57.068 55.803 -0.187 0.000 0.856 119 Q CB -0.166 28.154 28.738 -0.696 0.000 0.902 119 Q HN 0.261 nan 8.270 nan 0.000 0.425 120 M N -0.567 118.961 119.600 -0.120 0.000 2.156 120 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 120 M C 2.270 178.656 176.300 0.142 0.000 1.067 120 M CA 1.517 56.820 55.300 0.004 0.000 1.131 120 M CB -0.304 32.259 32.600 -0.061 0.000 1.368 120 M HN 0.266 nan 8.290 nan 0.000 0.416 121 Q N 1.069 120.930 119.800 0.102 0.000 2.084 121 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 121 Q C 1.827 177.936 176.000 0.182 0.000 0.978 121 Q CA 1.882 57.755 55.803 0.116 0.000 0.844 121 Q CB -0.354 28.433 28.738 0.082 0.000 0.898 121 Q HN 0.639 nan 8.270 nan 0.000 0.426 122 Q N -0.810 119.135 119.800 0.243 0.000 2.152 122 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 122 Q C 0.986 177.226 176.000 0.399 0.000 0.985 122 Q CA 1.591 57.602 55.803 0.347 0.000 0.863 122 Q CB -0.135 28.789 28.738 0.310 0.000 0.904 122 Q HN 0.422 nan 8.270 nan 0.000 0.422 123 Y N -0.139 120.244 120.300 0.139 0.000 2.529 123 Y HA 0.037 4.587 4.550 -0.000 0.000 0.290 123 Y C 1.652 177.581 175.900 0.049 0.000 1.177 123 Y CA 1.143 59.295 58.100 0.086 0.000 1.305 123 Y CB 0.304 38.778 38.460 0.023 0.000 1.047 123 Y HN 0.262 nan 8.280 nan 0.000 0.522 124 T N -3.988 110.668 114.554 0.171 0.000 3.176 124 T HA 0.140 4.490 4.350 -0.000 0.000 0.263 124 T C 1.112 175.792 174.700 -0.034 0.000 1.021 124 T CA 0.102 62.231 62.100 0.049 0.000 0.905 124 T CB 0.286 69.172 68.868 0.030 0.000 1.057 124 T HN 0.372 nan 8.240 nan 0.000 0.558 125 Q N -0.665 119.118 119.800 -0.028 0.000 2.237 125 Q HA 0.308 4.648 4.340 -0.000 0.000 0.254 125 Q C -0.980 174.797 176.000 -0.372 0.000 0.771 125 Q CA -0.276 55.394 55.803 -0.223 0.000 0.958 125 Q CB 0.899 29.454 28.738 -0.305 0.000 1.202 125 Q HN 0.636 nan 8.270 nan 0.000 0.492 126 Y N -0.006 120.246 120.300 -0.079 0.000 2.341 126 Y HA 0.590 5.140 4.550 -0.000 0.000 0.337 126 Y C 0.767 176.601 175.900 -0.111 0.000 1.014 126 Y CA -0.690 57.354 58.100 -0.094 0.000 1.111 126 Y CB 1.623 40.012 38.460 -0.119 0.000 1.194 126 Y HN 0.048 nan 8.280 nan 0.000 0.462 127 G N 0.523 109.341 108.800 0.029 0.000 2.594 127 G HA2 0.392 4.352 3.960 -0.000 0.000 0.243 127 G HA3 0.392 4.352 3.960 -0.000 0.000 0.243 127 G C 0.864 175.755 174.900 -0.015 0.000 1.229 127 G CA 0.136 45.231 45.100 -0.009 0.000 0.843 127 G HN 1.236 nan 8.290 nan 0.000 0.578 128 G N -1.720 107.059 108.800 -0.034 0.000 2.194 128 G HA2 0.003 3.963 3.960 -0.000 0.000 0.236 128 G HA3 0.003 3.963 3.960 -0.000 0.000 0.236 128 G C 0.300 175.152 174.900 -0.079 0.000 0.987 128 G CA 0.801 45.873 45.100 -0.048 0.000 0.635 128 G HN 2.095 nan 8.290 nan 0.000 0.520 129 V N -1.726 118.126 119.914 -0.104 0.000 2.962 129 V HA 0.939 5.059 4.120 -0.000 0.000 0.313 129 V C 0.058 176.118 176.094 -0.058 0.000 1.099 129 V CA -0.798 61.424 62.300 -0.130 0.000 0.971 129 V CB 1.656 33.265 31.823 -0.356 0.000 1.028 129 V HN 0.896 nan 8.190 nan 0.000 0.430 130 R N 1.780 122.268 120.500 -0.020 0.000 2.573 130 R HA 0.796 5.136 4.340 -0.000 0.000 0.272 130 R C -2.773 173.545 176.300 0.031 0.000 1.009 130 R CA -1.754 54.349 56.100 0.005 0.000 1.059 130 R CB 0.805 31.104 30.300 -0.001 0.000 1.112 130 R HN 0.490 nan 8.270 nan 0.000 0.517 131 P HA 0.017 nan 4.420 nan 0.000 0.272 131 P C -1.153 176.125 177.300 -0.038 0.000 1.240 131 P CA -0.189 62.942 63.100 0.051 0.000 0.791 131 P CB 0.196 31.946 31.700 0.083 0.000 0.978 132 Y N -0.331 119.966 120.300 -0.006 0.000 2.465 132 Y HA 0.330 4.880 4.550 0.000 0.000 0.331 132 Y C 1.804 177.698 175.900 -0.011 0.000 1.102 132 Y CA 0.285 58.359 58.100 -0.044 0.000 1.358 132 Y CB -0.060 38.329 38.460 -0.118 0.000 1.213 132 Y HN 0.371 nan 8.280 nan 0.000 0.525 133 G N 3.382 112.255 108.800 0.121 0.000 3.636 133 G HA2 0.444 4.404 3.960 -0.000 0.000 0.260 133 G HA3 0.444 4.404 3.960 -0.000 0.000 0.260 133 G C -0.992 173.950 174.900 0.070 0.000 1.014 133 G CA -0.164 44.986 45.100 0.084 0.000 1.797 133 G HN 0.413 nan 8.290 nan 0.000 0.637 134 V N -0.087 119.869 119.914 0.071 0.000 2.888 134 V HA 0.574 4.694 4.120 -0.000 0.000 0.309 134 V C -0.216 175.885 176.094 0.012 0.000 1.114 134 V CA -0.835 61.482 62.300 0.028 0.000 0.940 134 V CB 2.137 33.966 31.823 0.010 0.000 1.021 134 V HN 0.325 nan 8.190 nan 0.000 0.426 135 S N 3.354 119.049 115.700 -0.008 0.000 2.578 135 S HA 0.923 5.393 4.470 -0.000 0.000 0.301 135 S C -0.947 173.616 174.600 -0.061 0.000 1.091 135 S CA -0.512 57.679 58.200 -0.015 0.000 1.032 135 S CB 1.532 64.727 63.200 -0.009 0.000 1.064 135 S HN 0.475 nan 8.310 nan 0.000 0.508 136 L N 1.946 123.129 121.223 -0.068 0.000 2.371 136 L HA 0.672 5.012 4.340 -0.000 0.000 0.262 136 L C -0.876 175.908 176.870 -0.143 0.000 1.006 136 L CA -0.395 54.330 54.840 -0.192 0.000 0.818 136 L CB 1.155 43.000 42.059 -0.358 0.000 1.354 136 L HN 0.530 nan 8.230 nan 0.000 0.415 137 I N 1.393 121.829 120.570 -0.224 0.000 2.433 137 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 137 I C -1.177 174.811 176.117 -0.215 0.000 1.001 137 I CA -0.237 61.003 61.300 -0.100 0.000 1.119 137 I CB 1.511 39.465 38.000 -0.078 0.000 1.289 137 I HN 0.335 nan 8.210 nan 0.000 0.438 138 F N 4.624 124.651 119.950 0.129 0.000 2.458 138 F HA 0.744 5.271 4.527 -0.000 0.000 0.336 138 F C 0.273 176.192 175.800 0.199 0.000 1.114 138 F CA -0.544 57.542 58.000 0.144 0.000 0.987 138 F CB 1.942 41.035 39.000 0.155 0.000 1.130 138 F HN 0.403 nan 8.300 nan 0.000 0.458 139 A N 2.220 125.252 122.820 0.353 0.000 2.398 139 A HA 0.932 5.252 4.320 -0.000 0.000 0.301 139 A C -0.479 177.339 177.584 0.389 0.000 1.041 139 A CA -0.205 52.020 52.037 0.313 0.000 0.711 139 A CB 1.392 20.538 19.000 0.243 0.000 1.240 139 A HN 1.050 nan 8.150 nan 0.000 0.420 140 G N 0.464 109.441 108.800 0.296 0.000 2.488 140 G HA2 0.537 4.497 3.960 -0.000 0.000 0.301 140 G HA3 0.537 4.497 3.960 -0.000 0.000 0.301 140 G C -1.643 173.338 174.900 0.136 0.000 1.339 140 G CA -0.599 44.671 45.100 0.282 0.000 0.803 140 G HN 0.608 nan 8.290 nan 0.000 0.482 141 I N 1.750 122.391 120.570 0.118 0.000 2.441 141 I HA 0.505 4.675 4.170 -0.000 0.000 0.295 141 I C -0.664 175.472 176.117 0.033 0.000 0.994 141 I CA -0.520 60.804 61.300 0.040 0.000 1.144 141 I CB 1.268 39.268 38.000 -0.001 0.000 1.314 141 I HN 0.835 nan 8.210 nan 0.000 0.445 142 D N 3.631 124.033 120.400 0.004 0.000 2.837 142 D HA 0.210 4.850 4.640 -0.000 0.000 0.294 142 D C 0.163 176.436 176.300 -0.045 0.000 1.158 142 D CA -0.479 53.505 54.000 -0.025 0.000 1.073 142 D CB 0.669 41.476 40.800 0.011 0.000 1.419 142 D HN 0.380 nan 8.370 nan 0.000 0.584 143 Q N -0.921 118.849 119.800 -0.049 0.000 2.436 143 Q HA 0.080 4.420 4.340 -0.000 0.000 0.209 143 Q C 1.489 177.469 176.000 -0.033 0.000 0.965 143 Q CA 0.623 56.396 55.803 -0.050 0.000 0.910 143 Q CB -0.077 28.628 28.738 -0.054 0.000 0.980 143 Q HN 0.425 nan 8.270 nan 0.000 0.491 144 I N -0.604 119.955 120.570 -0.018 0.000 2.333 144 I HA -0.034 4.136 4.170 -0.000 0.000 0.246 144 I C 1.259 177.367 176.117 -0.015 0.000 1.106 144 I CA 1.326 62.620 61.300 -0.010 0.000 1.411 144 I CB -0.023 37.984 38.000 0.011 0.000 1.082 144 I HN 0.224 nan 8.210 nan 0.000 0.420 145 G N -1.213 107.578 108.800 -0.015 0.000 2.332 145 G HA2 0.118 4.078 3.960 -0.000 0.000 0.265 145 G HA3 0.118 4.078 3.960 -0.000 0.000 0.265 145 G C -3.035 171.848 174.900 -0.027 0.000 1.329 145 G CA -0.932 44.150 45.100 -0.029 0.000 0.949 145 G HN -0.223 nan 8.290 nan 0.000 0.476 146 P HA 0.480 nan 4.420 nan 0.000 0.276 146 P C -0.637 176.643 177.300 -0.034 0.000 1.235 146 P CA -0.052 63.011 63.100 -0.062 0.000 0.772 146 P CB 0.710 32.326 31.700 -0.141 0.000 0.871 147 R N 2.710 123.221 120.500 0.019 0.000 2.803 147 R HA 0.751 5.091 4.340 -0.000 0.000 0.276 147 R C -1.114 175.203 176.300 0.028 0.000 0.978 147 R CA -1.106 55.005 56.100 0.019 0.000 0.939 147 R CB 1.364 31.802 30.300 0.230 0.000 1.179 147 R HN 0.372 nan 8.270 nan 0.000 0.472 148 L N 2.035 123.165 121.223 -0.156 0.000 2.528 148 L HA 0.539 4.879 4.340 -0.000 0.000 0.267 148 L C -1.798 174.965 176.870 -0.178 0.000 0.961 148 L CA -0.266 54.554 54.840 -0.034 0.000 0.866 148 L CB 1.153 43.203 42.059 -0.015 0.000 1.248 148 L HN 0.520 nan 8.230 nan 0.000 0.404 149 F N 2.352 122.433 119.950 0.220 0.000 2.593 149 F HA 0.678 5.205 4.527 -0.000 0.000 0.320 149 F C -0.194 175.772 175.800 0.276 0.000 1.060 149 F CA -0.430 57.724 58.000 0.257 0.000 0.940 149 F CB 2.019 41.146 39.000 0.211 0.000 1.268 149 F HN 0.608 nan 8.300 nan 0.000 0.475 150 D N -0.162 120.541 120.400 0.504 0.000 2.497 150 D HA 0.602 5.242 4.640 -0.000 0.000 0.243 150 D C -1.409 175.080 176.300 0.315 0.000 1.039 150 D CA -0.775 53.419 54.000 0.324 0.000 1.052 150 D CB 1.818 42.723 40.800 0.176 0.000 1.344 150 D HN 0.689 nan 8.370 nan 0.000 0.553 151 C N 1.609 121.034 119.300 0.210 0.000 3.046 151 C HA 0.589 5.049 4.460 -0.000 0.000 0.388 151 C C -1.882 173.168 174.990 0.100 0.000 1.041 151 C CA -0.379 58.741 59.018 0.170 0.000 1.241 151 C CB 0.536 28.407 27.740 0.219 0.000 1.638 151 C HN 0.846 nan 8.230 nan 0.000 0.539 152 D N 4.441 124.889 120.400 0.081 0.000 2.654 152 D HA 0.577 5.217 4.640 -0.000 0.000 0.255 152 D C -2.354 173.978 176.300 0.053 0.000 1.101 152 D CA -1.437 52.598 54.000 0.059 0.000 1.116 152 D CB 0.836 41.673 40.800 0.062 0.000 1.348 152 D HN 0.218 nan 8.370 nan 0.000 0.609 153 P HA 0.055 nan 4.420 nan 0.000 0.225 153 P C 0.893 178.237 177.300 0.073 0.000 1.148 153 P CA 1.812 64.958 63.100 0.076 0.000 0.779 153 P CB 0.025 31.772 31.700 0.079 0.000 0.780 154 A N -0.860 121.993 122.820 0.055 0.000 2.169 154 A HA 0.384 4.704 4.320 -0.000 0.000 0.212 154 A C 1.728 179.340 177.584 0.048 0.000 1.153 154 A CA 0.944 53.007 52.037 0.043 0.000 0.756 154 A CB -1.186 17.831 19.000 0.029 0.000 0.813 154 A HN 0.239 nan 8.150 nan 0.000 0.471 155 G N -1.249 107.580 108.800 0.049 0.000 2.132 155 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.234 155 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.234 155 G C 0.295 175.222 174.900 0.044 0.000 0.989 155 G CA 0.365 45.490 45.100 0.040 0.000 0.676 155 G HN 0.602 nan 8.290 nan 0.000 0.522 156 T N 0.652 115.239 114.554 0.054 0.000 2.907 156 T HA 0.613 4.963 4.350 -0.000 0.000 0.298 156 T C 0.493 175.247 174.700 0.090 0.000 1.017 156 T CA 0.317 62.455 62.100 0.063 0.000 1.118 156 T CB 1.647 70.552 68.868 0.061 0.000 0.948 156 T HN 0.328 nan 8.240 nan 0.000 0.531 157 I N 2.957 123.585 120.570 0.096 0.000 2.545 157 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 157 I C -0.400 175.811 176.117 0.157 0.000 1.040 157 I CA -0.808 60.580 61.300 0.147 0.000 1.068 157 I CB 2.147 40.210 38.000 0.106 0.000 1.251 157 I HN 0.623 nan 8.210 nan 0.000 0.424 158 N N 3.422 122.257 118.700 0.225 0.000 2.277 158 N HA 0.327 5.067 4.740 -0.000 0.000 0.286 158 N C -1.526 174.003 175.510 0.032 0.000 1.140 158 N CA -0.880 52.193 53.050 0.038 0.000 0.799 158 N CB 2.309 40.683 38.487 -0.189 0.000 1.596 158 N HN 0.507 nan 8.380 nan 0.000 0.473 159 E N 1.150 121.205 120.200 -0.242 0.000 2.191 159 E HA 0.346 4.696 4.350 -0.000 0.000 0.278 159 E C -1.285 175.008 176.600 -0.513 0.000 0.972 159 E CA -0.338 55.771 56.400 -0.485 0.000 0.804 159 E CB 0.837 30.157 29.700 -0.634 0.000 1.110 159 E HN 0.441 nan 8.360 nan 0.000 0.394 160 Y N 1.647 121.791 120.300 -0.260 0.000 2.630 160 Y HA 0.284 4.834 4.550 -0.000 0.000 0.337 160 Y C 0.943 176.727 175.900 -0.193 0.000 1.051 160 Y CA -0.736 57.255 58.100 -0.182 0.000 1.121 160 Y CB 1.512 39.885 38.460 -0.145 0.000 1.299 160 Y HN 0.434 nan 8.280 nan 0.000 0.498 161 K N 0.839 121.235 120.400 -0.007 0.000 2.202 161 K HA 0.491 4.811 4.320 -0.000 0.000 0.201 161 K C -0.200 176.218 176.600 -0.303 0.000 1.051 161 K CA 0.809 57.021 56.287 -0.124 0.000 0.977 161 K CB 0.490 32.913 32.500 -0.128 0.000 0.792 161 K HN 0.561 nan 8.250 nan 0.000 0.469 162 A N 0.195 122.811 122.820 -0.341 0.000 2.572 162 A HA 0.652 4.972 4.320 -0.000 0.000 0.295 162 A C -0.824 176.605 177.584 -0.259 0.000 1.072 162 A CA -0.492 51.347 52.037 -0.330 0.000 0.691 162 A CB 2.072 20.744 19.000 -0.545 0.000 1.291 162 A HN -0.033 nan 8.150 nan 0.000 0.404 163 T N -1.099 113.271 114.554 -0.306 0.000 2.693 163 T HA 0.806 5.156 4.350 -0.000 0.000 0.304 163 T C -1.434 173.091 174.700 -0.293 0.000 1.471 163 T CA 0.464 62.287 62.100 -0.461 0.000 0.993 163 T CB 1.334 69.479 68.868 -1.205 0.000 1.554 163 T HN 2.474 nan 8.240 nan 0.000 0.496 164 A N 0.868 123.524 122.820 -0.274 0.000 2.609 164 A HA 0.914 5.234 4.320 -0.000 0.000 0.291 164 A C -1.482 176.015 177.584 -0.145 0.000 1.096 164 A CA -0.668 51.266 52.037 -0.171 0.000 0.684 164 A CB 1.105 20.034 19.000 -0.119 0.000 1.282 164 A HN 1.372 nan 8.150 nan 0.000 0.412 165 I N -2.564 117.943 120.570 -0.106 0.000 2.994 165 I HA 0.933 5.103 4.170 -0.000 0.000 0.306 165 I C 0.174 176.254 176.117 -0.061 0.000 1.195 165 I CA -0.313 60.940 61.300 -0.077 0.000 1.001 165 I CB 2.029 39.984 38.000 -0.075 0.000 1.244 165 I HN 2.179 nan 8.210 nan 0.000 0.437 166 G N 2.644 111.418 108.800 -0.043 0.000 2.409 166 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.421 166 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.421 166 G C 0.252 175.137 174.900 -0.026 0.000 1.259 166 G CA 0.017 45.096 45.100 -0.035 0.000 1.011 166 G HN 1.355 nan 8.290 nan 0.000 0.497 167 S N -0.811 114.875 115.700 -0.023 0.000 2.356 167 S HA 0.116 4.586 4.470 -0.000 0.000 0.223 167 S C 2.374 176.964 174.600 -0.016 0.000 1.032 167 S CA 2.155 60.345 58.200 -0.016 0.000 1.005 167 S CB -0.594 62.597 63.200 -0.015 0.000 0.867 167 S HN 2.184 nan 8.310 nan 0.000 0.449 168 G N 1.874 110.660 108.800 -0.024 0.000 3.155 168 G HA2 0.057 4.017 3.960 -0.000 0.000 0.213 168 G HA3 0.057 4.017 3.960 -0.000 0.000 0.213 168 G C 1.031 175.916 174.900 -0.026 0.000 1.196 168 G CA 0.309 45.394 45.100 -0.025 0.000 0.846 168 G HN 0.684 nan 8.290 nan 0.000 0.516 169 K N 0.611 120.995 120.400 -0.026 0.000 2.020 169 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 169 K C 1.563 178.155 176.600 -0.015 0.000 1.050 169 K CA 1.925 58.193 56.287 -0.031 0.000 0.929 169 K CB -0.135 32.346 32.500 -0.031 0.000 0.714 169 K HN 0.128 nan 8.250 nan 0.000 0.443 170 D N 0.497 120.898 120.400 0.000 0.000 2.123 170 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 170 D C 1.981 178.298 176.300 0.029 0.000 0.976 170 D CA 1.353 55.363 54.000 0.016 0.000 0.831 170 D CB -0.389 40.423 40.800 0.019 0.000 0.974 170 D HN 0.430 nan 8.370 nan 0.000 0.469 171 A N 0.975 123.810 122.820 0.026 0.000 1.859 171 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 171 A C 2.561 180.185 177.584 0.067 0.000 1.198 171 A CA 1.966 54.029 52.037 0.044 0.000 0.629 171 A CB -1.005 18.008 19.000 0.021 0.000 0.830 171 A HN 0.152 nan 8.150 nan 0.000 0.446 172 V N -0.415 119.512 119.914 0.021 0.000 2.407 172 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 172 V C 2.540 178.675 176.094 0.069 0.000 1.055 172 V CA 1.936 64.244 62.300 0.013 0.000 1.049 172 V CB -0.818 30.975 31.823 -0.050 0.000 0.662 172 V HN 0.377 nan 8.190 nan 0.000 0.455 173 V N 0.093 120.030 119.914 0.039 0.000 2.358 173 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 173 V C 2.524 178.667 176.094 0.081 0.000 1.047 173 V CA 2.220 64.542 62.300 0.037 0.000 1.035 173 V CB -0.576 31.253 31.823 0.009 0.000 0.658 173 V HN 0.595 nan 8.190 nan 0.000 0.452 174 S N 0.065 115.820 115.700 0.092 0.000 2.348 174 S HA -0.198 4.272 4.470 -0.000 0.000 0.221 174 S C 1.820 176.491 174.600 0.118 0.000 1.033 174 S CA 1.728 59.981 58.200 0.088 0.000 1.010 174 S CB -0.565 62.682 63.200 0.078 0.000 0.891 174 S HN 0.549 nan 8.310 nan 0.000 0.442 175 F N 2.287 122.248 119.950 0.018 0.000 2.120 175 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 175 F C 1.842 177.668 175.800 0.043 0.000 1.095 175 F CA 1.261 59.276 58.000 0.026 0.000 1.249 175 F CB -0.359 38.653 39.000 0.020 0.000 0.995 175 F HN 0.092 nan 8.300 nan 0.000 0.480 176 L N -0.402 121.026 121.223 0.341 0.000 2.109 176 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 176 L C 2.336 179.293 176.870 0.144 0.000 1.086 176 L CA 1.256 56.252 54.840 0.260 0.000 0.760 176 L CB -0.647 41.516 42.059 0.174 0.000 0.910 176 L HN 0.095 nan 8.230 nan 0.000 0.437 177 E N -0.048 120.206 120.200 0.089 0.000 2.118 177 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 177 E C 2.332 178.953 176.600 0.034 0.000 0.992 177 E CA 1.207 57.644 56.400 0.062 0.000 0.804 177 E CB 0.123 29.850 29.700 0.046 0.000 0.741 177 E HN 0.343 nan 8.360 nan 0.000 0.458 178 R N -0.196 120.290 120.500 -0.024 0.000 2.100 178 R HA -0.008 4.332 4.340 -0.000 0.000 0.220 178 R C 1.600 177.839 176.300 -0.102 0.000 1.091 178 R CA 0.841 56.889 56.100 -0.086 0.000 0.986 178 R CB 0.214 30.410 30.300 -0.175 0.000 0.888 178 R HN 0.075 nan 8.270 nan 0.000 0.444 179 E N -0.550 119.580 120.200 -0.116 0.000 2.447 179 E HA 0.005 4.355 4.350 -0.000 0.000 0.204 179 E C -0.318 176.319 176.600 0.061 0.000 0.977 179 E CA -0.112 56.227 56.400 -0.102 0.000 0.950 179 E CB 0.163 29.691 29.700 -0.288 0.000 0.975 179 E HN 0.161 nan 8.360 nan 0.000 0.496 180 Y N 2.768 123.083 120.300 0.025 0.000 2.442 180 Y HA 0.094 4.644 4.550 -0.000 0.000 0.330 180 Y C -0.088 175.836 175.900 0.040 0.000 1.129 180 Y CA 0.191 58.327 58.100 0.059 0.000 1.365 180 Y CB 0.404 38.909 38.460 0.074 0.000 1.233 180 Y HN -0.302 nan 8.280 nan 0.000 0.529 181 K N 4.911 124.933 120.400 -0.630 0.000 2.385 181 K HA 0.341 4.661 4.320 -0.000 0.000 0.248 181 K C -0.978 175.093 176.600 -0.882 0.000 0.955 181 K CA -1.035 54.917 56.287 -0.558 0.000 0.816 181 K CB 2.149 34.502 32.500 -0.245 0.000 1.250 181 K HN 0.633 nan 8.250 nan 0.000 0.434 182 E N 1.470 121.407 120.200 -0.437 0.000 2.374 182 E HA 0.070 4.420 4.350 -0.000 0.000 0.260 182 E C -0.266 176.276 176.600 -0.097 0.000 1.101 182 E CA -0.443 55.842 56.400 -0.192 0.000 0.907 182 E CB 0.293 29.997 29.700 0.007 0.000 1.014 182 E HN 0.521 nan 8.360 nan 0.000 0.427 183 N N 0.330 119.035 118.700 0.008 0.000 2.714 183 N HA -0.208 4.532 4.740 -0.000 0.000 0.250 183 N C -0.490 175.056 175.510 0.060 0.000 1.117 183 N CA 0.610 53.692 53.050 0.054 0.000 0.719 183 N CB -1.581 36.922 38.487 0.028 0.000 1.081 183 N HN 0.426 nan 8.380 nan 0.000 0.557 184 L N 0.589 121.841 121.223 0.047 0.000 2.483 184 L HA 0.130 4.470 4.340 -0.000 0.000 0.275 184 L C -1.470 175.457 176.870 0.094 0.000 1.220 184 L CA -0.971 53.892 54.840 0.039 0.000 0.833 184 L CB -0.088 41.972 42.059 0.002 0.000 1.102 184 L HN -0.139 nan 8.230 nan 0.000 0.490 185 P HA 0.009 nan 4.420 nan 0.000 0.272 185 P C 0.318 177.511 177.300 -0.179 0.000 1.230 185 P CA -0.303 62.798 63.100 0.003 0.000 0.788 185 P CB 0.593 32.295 31.700 0.003 0.000 0.949 186 E N 1.707 121.692 120.200 -0.358 0.000 2.049 186 E HA -0.295 4.055 4.350 -0.000 0.000 0.198 186 E C 1.625 178.024 176.600 -0.334 0.000 1.007 186 E CA 1.659 57.588 56.400 -0.786 0.000 0.809 186 E CB -0.103 29.273 29.700 -0.540 0.000 0.749 186 E HN 0.280 nan 8.360 nan 0.000 0.450 187 K N 0.138 120.493 120.400 -0.075 0.000 2.044 187 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 187 K C 2.084 178.766 176.600 0.137 0.000 1.049 187 K CA 1.986 58.353 56.287 0.135 0.000 0.927 187 K CB 0.014 32.591 32.500 0.128 0.000 0.713 187 K HN 0.201 nan 8.250 nan 0.000 0.443 188 E N -0.332 119.890 120.200 0.037 0.000 2.106 188 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 188 E C 1.971 178.585 176.600 0.024 0.000 0.984 188 E CA 0.821 57.248 56.400 0.046 0.000 0.806 188 E CB -0.069 29.642 29.700 0.019 0.000 0.750 188 E HN 0.354 nan 8.360 nan 0.000 0.458 189 A N 1.175 123.965 122.820 -0.051 0.000 1.865 189 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 189 A C 2.540 180.090 177.584 -0.056 0.000 1.191 189 A CA 1.456 53.471 52.037 -0.037 0.000 0.623 189 A CB -0.844 18.083 19.000 -0.122 0.000 0.826 189 A HN 0.125 nan 8.150 nan 0.000 0.444 190 V N -0.286 119.535 119.914 -0.155 0.000 2.392 190 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 190 V C 2.709 178.706 176.094 -0.162 0.000 1.059 190 V CA 2.468 64.599 62.300 -0.282 0.000 1.051 190 V CB -1.361 30.098 31.823 -0.606 0.000 0.658 190 V HN 0.615 nan 8.190 nan 0.000 0.455 191 T N 0.385 114.976 114.554 0.060 0.000 2.737 191 T HA -0.159 4.191 4.350 -0.000 0.000 0.265 191 T C 1.913 176.665 174.700 0.087 0.000 1.038 191 T CA 1.675 63.878 62.100 0.173 0.000 1.144 191 T CB -0.351 68.651 68.868 0.223 0.000 0.866 191 T HN 0.287 nan 8.240 nan 0.000 0.434 192 L N 1.551 122.828 121.223 0.089 0.000 2.042 192 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 192 L C 2.524 179.429 176.870 0.057 0.000 1.076 192 L CA 2.100 57.022 54.840 0.135 0.000 0.749 192 L CB -1.277 40.885 42.059 0.171 0.000 0.893 192 L HN 0.304 nan 8.230 nan 0.000 0.432 193 G N -0.206 108.594 108.800 -0.000 0.000 2.421 193 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 193 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 193 G C 1.551 176.368 174.900 -0.138 0.000 1.171 193 G CA 0.951 46.009 45.100 -0.071 0.000 0.775 193 G HN 0.371 nan 8.290 nan 0.000 0.543 194 I N 0.961 121.460 120.570 -0.118 0.000 2.179 194 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 194 I C 2.565 178.594 176.117 -0.146 0.000 1.088 194 I CA 1.355 62.591 61.300 -0.108 0.000 1.357 194 I CB -0.904 37.078 38.000 -0.031 0.000 1.051 194 I HN 0.224 nan 8.210 nan 0.000 0.409 195 K N 0.874 121.188 120.400 -0.143 0.000 2.063 195 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 195 K C 2.217 178.425 176.600 -0.654 0.000 1.048 195 K CA 1.667 57.821 56.287 -0.220 0.000 0.928 195 K CB -0.005 32.485 32.500 -0.017 0.000 0.713 195 K HN 0.274 nan 8.250 nan 0.000 0.442 196 A N 1.184 123.476 122.820 -0.880 0.000 1.877 196 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 196 A C 2.025 179.277 177.584 -0.553 0.000 1.186 196 A CA 1.311 52.646 52.037 -1.171 0.000 0.620 196 A CB -0.694 17.979 19.000 -0.546 0.000 0.822 196 A HN 0.344 nan 8.150 nan 0.000 0.443 197 L N 0.034 121.060 121.223 -0.328 0.000 2.013 197 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 197 L C 2.280 179.048 176.870 -0.170 0.000 1.073 197 L CA 2.302 57.023 54.840 -0.198 0.000 0.753 197 L CB -0.610 41.360 42.059 -0.148 0.000 0.890 197 L HN 0.380 nan 8.230 nan 0.000 0.432 198 K N -0.781 119.511 120.400 -0.180 0.000 2.063 198 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 198 K C 2.161 178.697 176.600 -0.107 0.000 1.048 198 K CA 1.662 57.878 56.287 -0.119 0.000 0.928 198 K CB -0.444 32.000 32.500 -0.093 0.000 0.713 198 K HN 0.572 nan 8.250 nan 0.000 0.442 199 S N 0.780 116.376 115.700 -0.173 0.000 2.462 199 S HA -0.157 4.313 4.470 -0.000 0.000 0.243 199 S C 1.890 176.472 174.600 -0.030 0.000 1.003 199 S CA 1.785 59.943 58.200 -0.070 0.000 0.970 199 S CB -0.314 62.864 63.200 -0.037 0.000 0.762 199 S HN 0.349 nan 8.310 nan 0.000 0.510 200 S N 0.453 116.116 115.700 -0.061 0.000 2.492 200 S HA 0.336 4.806 4.470 -0.000 0.000 0.218 200 S C 0.733 175.317 174.600 -0.026 0.000 1.016 200 S CA -0.550 57.630 58.200 -0.034 0.000 0.916 200 S CB -0.649 62.523 63.200 -0.047 0.000 0.791 200 S HN 0.497 nan 8.310 nan 0.000 0.513 201 L N 1.992 123.195 121.223 -0.033 0.000 2.473 201 L HA 0.191 4.531 4.340 -0.000 0.000 0.265 201 L C 0.233 177.097 176.870 -0.010 0.000 1.243 201 L CA 0.107 54.934 54.840 -0.022 0.000 0.822 201 L CB 0.193 42.237 42.059 -0.025 0.000 1.101 201 L HN 0.356 nan 8.230 nan 0.000 0.507 202 E N 0.645 120.841 120.200 -0.007 0.000 2.073 202 E HA 0.205 4.555 4.350 -0.000 0.000 0.269 202 E C -0.842 175.758 176.600 0.000 0.000 0.917 202 E CA -0.797 55.602 56.400 -0.001 0.000 0.757 202 E CB 0.800 30.499 29.700 -0.001 0.000 1.111 202 E HN 0.387 nan 8.360 nan 0.000 0.410 203 E N 2.018 122.220 120.200 0.004 0.000 2.492 203 E HA 0.139 4.489 4.350 -0.000 0.000 0.266 203 E C 1.095 177.697 176.600 0.004 0.000 1.047 203 E CA 0.592 56.995 56.400 0.005 0.000 0.968 203 E CB 0.128 29.834 29.700 0.009 0.000 0.960 203 E HN 0.684 nan 8.360 nan 0.000 0.452 204 G N 1.273 110.075 108.800 0.003 0.000 4.677 204 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.215 204 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.215 204 G C 0.073 174.973 174.900 -0.000 0.000 1.506 204 G CA 0.002 45.103 45.100 0.002 0.000 1.016 204 G HN 0.837 nan 8.290 nan 0.000 0.653 205 E N 2.217 122.416 120.200 -0.002 0.000 2.558 205 E HA 0.309 4.659 4.350 -0.000 0.000 0.255 205 E C -0.189 176.407 176.600 -0.006 0.000 0.968 205 E CA 0.587 56.985 56.400 -0.005 0.000 0.939 205 E CB 0.125 29.821 29.700 -0.007 0.000 0.921 205 E HN 0.493 nan 8.360 nan 0.000 0.477 206 E N 3.227 123.423 120.200 -0.006 0.000 2.288 206 E HA 0.208 4.558 4.350 -0.000 0.000 0.268 206 E C -1.073 175.522 176.600 -0.009 0.000 0.885 206 E CA -1.094 55.302 56.400 -0.006 0.000 0.767 206 E CB 1.639 31.338 29.700 -0.002 0.000 1.220 206 E HN 0.338 nan 8.360 nan 0.000 0.427 207 L N 3.648 124.865 121.223 -0.011 0.000 2.342 207 L HA 0.165 4.505 4.340 -0.000 0.000 0.285 207 L C -0.026 176.840 176.870 -0.007 0.000 1.095 207 L CA 0.372 55.203 54.840 -0.015 0.000 0.843 207 L CB -0.134 41.911 42.059 -0.023 0.000 1.201 207 L HN 0.372 nan 8.230 nan 0.000 0.445 208 K N 3.497 123.893 120.400 -0.008 0.000 2.332 208 K HA 0.496 4.816 4.320 -0.000 0.000 0.246 208 K C 0.168 176.768 176.600 0.000 0.000 1.066 208 K CA -0.257 56.029 56.287 -0.002 0.000 0.898 208 K CB 0.145 32.643 32.500 -0.003 0.000 1.192 208 K HN 0.710 nan 8.250 nan 0.000 0.509 209 A N 2.665 125.489 122.820 0.006 0.000 2.505 209 A HA 0.135 4.455 4.320 -0.000 0.000 0.271 209 A C -1.995 175.586 177.584 -0.004 0.000 1.112 209 A CA -0.760 51.283 52.037 0.011 0.000 0.781 209 A CB -0.817 18.195 19.000 0.019 0.000 1.059 209 A HN 0.343 nan 8.150 nan 0.000 0.508 210 P HA 0.408 nan 4.420 nan 0.000 0.285 210 P C -0.582 176.693 177.300 -0.042 0.000 1.285 210 P CA -0.693 62.385 63.100 -0.037 0.000 0.854 210 P CB 1.097 32.762 31.700 -0.058 0.000 1.180 211 E N 0.169 120.335 120.200 -0.057 0.000 2.301 211 E HA 0.510 4.860 4.350 -0.000 0.000 0.275 211 E C -0.441 176.090 176.600 -0.115 0.000 1.030 211 E CA -0.480 55.884 56.400 -0.060 0.000 0.852 211 E CB 0.764 30.432 29.700 -0.053 0.000 1.060 211 E HN 0.352 nan 8.360 nan 0.000 0.401 212 I N 1.933 122.419 120.570 -0.140 0.000 2.548 212 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 212 I C -0.805 175.161 176.117 -0.253 0.000 1.103 212 I CA -0.615 60.494 61.300 -0.317 0.000 1.049 212 I CB 1.853 39.461 38.000 -0.654 0.000 1.232 212 I HN 0.474 nan 8.210 nan 0.000 0.429 213 A N 4.430 127.167 122.820 -0.137 0.000 2.380 213 A HA 0.946 5.266 4.320 -0.000 0.000 0.315 213 A C -0.509 177.179 177.584 0.173 0.000 1.101 213 A CA -0.502 51.596 52.037 0.100 0.000 0.771 213 A CB 1.926 21.005 19.000 0.132 0.000 1.287 213 A HN 0.716 nan 8.150 nan 0.000 0.436 214 S N 0.771 116.666 115.700 0.325 0.000 2.556 214 S HA 0.771 5.241 4.470 -0.000 0.000 0.271 214 S C -1.087 173.498 174.600 -0.025 0.000 1.135 214 S CA -0.508 57.827 58.200 0.225 0.000 0.858 214 S CB 1.210 64.588 63.200 0.295 0.000 1.114 214 S HN 1.460 nan 8.310 nan 0.000 0.468 215 I N 2.247 122.665 120.570 -0.254 0.000 2.686 215 I HA 0.695 4.865 4.170 -0.000 0.000 0.295 215 I C -0.792 175.238 176.117 -0.145 0.000 1.114 215 I CA -0.244 60.828 61.300 -0.380 0.000 1.038 215 I CB 2.312 39.744 38.000 -0.946 0.000 1.238 215 I HN 1.085 nan 8.210 nan 0.000 0.420 216 T N 3.417 117.944 114.554 -0.046 0.000 2.924 216 T HA 0.569 4.919 4.350 -0.000 0.000 0.291 216 T C -0.296 174.390 174.700 -0.024 0.000 1.045 216 T CA -0.721 61.364 62.100 -0.024 0.000 1.015 216 T CB 1.649 70.569 68.868 0.087 0.000 1.103 216 T HN 0.306 nan 8.240 nan 0.000 0.496 217 V N 2.246 122.137 119.914 -0.039 0.000 2.720 217 V HA 0.358 4.478 4.120 -0.000 0.000 0.307 217 V C 1.898 177.994 176.094 0.003 0.000 1.071 217 V CA 1.651 63.935 62.300 -0.026 0.000 1.199 217 V CB -0.055 31.747 31.823 -0.035 0.000 0.900 217 V HN 1.561 nan 8.190 nan 0.000 0.494 218 G N 3.554 112.355 108.800 0.003 0.000 2.184 218 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 218 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 218 G C 0.035 174.982 174.900 0.078 0.000 0.975 218 G CA 0.435 45.550 45.100 0.025 0.000 0.642 218 G HN 0.709 nan 8.290 nan 0.000 0.536 219 N N -0.560 118.203 118.700 0.105 0.000 2.653 219 N HA 0.680 5.420 4.740 -0.000 0.000 0.294 219 N C 0.050 175.685 175.510 0.208 0.000 1.305 219 N CA -0.653 52.476 53.050 0.132 0.000 0.827 219 N CB 0.974 39.505 38.487 0.075 0.000 1.415 219 N HN 0.268 nan 8.380 nan 0.000 0.546 220 K N -0.242 120.225 120.400 0.112 0.000 2.177 220 K HA 0.363 4.683 4.320 -0.000 0.000 0.238 220 K C -0.514 176.096 176.600 0.016 0.000 1.015 220 K CA -0.561 55.721 56.287 -0.008 0.000 0.922 220 K CB 0.632 33.064 32.500 -0.112 0.000 1.127 220 K HN 0.370 nan 8.250 nan 0.000 0.469 221 Y N 0.900 121.183 120.300 -0.028 0.000 2.459 221 Y HA -0.017 4.533 4.550 -0.000 0.000 0.349 221 Y C 0.545 176.472 175.900 0.045 0.000 1.266 221 Y CA 0.713 58.832 58.100 0.032 0.000 1.483 221 Y CB 0.652 39.120 38.460 0.013 0.000 1.362 221 Y HN 0.414 nan 8.280 nan 0.000 0.628 222 R N 3.345 124.033 120.500 0.315 0.000 2.512 222 R HA 0.371 4.711 4.340 -0.000 0.000 0.291 222 R C -2.299 174.190 176.300 0.316 0.000 1.097 222 R CA -0.536 55.703 56.100 0.232 0.000 0.940 222 R CB 0.487 30.893 30.300 0.176 0.000 1.198 222 R HN 0.540 nan 8.270 nan 0.000 0.429 223 I N 5.150 125.860 120.570 0.232 0.000 2.315 223 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 223 I C -0.217 176.066 176.117 0.276 0.000 1.006 223 I CA -0.727 60.710 61.300 0.228 0.000 1.265 223 I CB 0.452 38.521 38.000 0.114 0.000 1.387 223 I HN 0.570 nan 8.210 nan 0.000 0.475 224 Y N 4.205 124.528 120.300 0.039 0.000 2.425 224 Y HA 0.065 4.615 4.550 0.000 0.000 0.331 224 Y C 0.862 176.779 175.900 0.027 0.000 1.157 224 Y CA -0.931 57.189 58.100 0.033 0.000 1.372 224 Y CB 0.117 38.586 38.460 0.015 0.000 1.253 224 Y HN 0.602 nan 8.280 nan 0.000 0.536 225 D N 0.803 121.286 120.400 0.139 0.000 2.354 225 D HA 0.052 4.691 4.640 -0.000 0.000 0.247 225 D C 1.063 177.424 176.300 0.102 0.000 1.138 225 D CA -0.629 53.426 54.000 0.092 0.000 0.958 225 D CB 0.678 41.508 40.800 0.050 0.000 1.144 225 D HN 0.482 nan 8.370 nan 0.000 0.458 226 Q N 0.553 120.396 119.800 0.072 0.000 2.297 226 Q HA -0.254 4.086 4.340 -0.000 0.000 0.208 226 Q C 0.958 177.003 176.000 0.075 0.000 0.981 226 Q CA 1.581 57.425 55.803 0.068 0.000 0.876 226 Q CB -0.416 28.349 28.738 0.044 0.000 0.921 226 Q HN 0.775 nan 8.270 nan 0.000 0.446 227 E N 1.064 121.303 120.200 0.065 0.000 2.033 227 E HA -0.131 4.219 4.350 -0.000 0.000 0.189 227 E C 1.920 178.570 176.600 0.082 0.000 0.979 227 E CA 0.790 57.224 56.400 0.057 0.000 0.802 227 E CB -0.059 29.660 29.700 0.032 0.000 0.763 227 E HN 0.551 nan 8.360 nan 0.000 0.449 228 E N 0.934 121.190 120.200 0.092 0.000 2.097 228 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 228 E C 2.124 178.918 176.600 0.324 0.000 1.000 228 E CA 1.157 57.641 56.400 0.140 0.000 0.804 228 E CB 0.152 29.884 29.700 0.053 0.000 0.740 228 E HN -0.003 nan 8.360 nan 0.000 0.454 229 V N 0.679 120.771 119.914 0.296 0.000 2.407 229 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 229 V C 2.293 178.561 176.094 0.290 0.000 1.055 229 V CA 1.922 64.401 62.300 0.300 0.000 1.049 229 V CB -0.398 31.518 31.823 0.155 0.000 0.662 229 V HN 0.172 nan 8.190 nan 0.000 0.455 230 K N 0.500 121.010 120.400 0.184 0.000 2.057 230 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 230 K C 2.005 178.670 176.600 0.107 0.000 1.049 230 K CA 1.244 57.603 56.287 0.119 0.000 0.931 230 K CB -0.231 32.310 32.500 0.068 0.000 0.714 230 K HN 0.368 nan 8.250 nan 0.000 0.440 231 K N -0.761 119.689 120.400 0.083 0.000 2.520 231 K HA -0.154 4.166 4.320 -0.000 0.000 0.197 231 K C 0.817 177.303 176.600 -0.189 0.000 1.044 231 K CA 0.983 57.227 56.287 -0.073 0.000 0.938 231 K CB -0.083 32.315 32.500 -0.170 0.000 0.767 231 K HN 0.167 nan 8.250 nan 0.000 0.481 232 F N -0.014 119.953 119.950 0.029 0.000 2.704 232 F HA 0.195 4.722 4.527 -0.000 0.000 0.304 232 F C 0.874 176.678 175.800 0.006 0.000 1.094 232 F CA -0.408 57.604 58.000 0.020 0.000 1.275 232 F CB 0.263 39.279 39.000 0.026 0.000 1.073 232 F HN -0.177 nan 8.300 nan 0.000 0.586 233 L N 0.000 121.316 121.223 0.155 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 233 L CA 0.000 54.893 54.840 0.088 0.000 0.813 233 L CB 0.000 42.099 42.059 0.066 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502