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 2fk0_1_I DATA FIRST_RESID 10 DATA SEQUENCE GDQICIGYHN NSTEQVDTIX XMEKNTVTHA QDILEKKHNG KLcLDGVKPL DATA SEQUENCE ILRDcSVAGW LLGNPMcDEF INPEWSYIVE KANPVNLcYP GDFNDYEELK DATA SEQUENCE HLLSRINHFE KIQIISSWSS HEALGVSSAc PYQGKSSFFR NVVWLIKKNS DATA SEQUENCE TYPTIKRSYN NTNQEDLLVL WGIHHPNDAA EQTKLYQNPT TYISVGTSTL DATA SEQUENCE NQRLVPRIAT RSKVNGQSGR MEFFWTILKP NDAINFESNG NFIAPEYAYK DATA SEQUENCE IVKKDSTIMK SELEYGNcNT KcQTPMGAIN SSMPFHNIHP LTIGEcPKYV DATA SEQUENCE KSNRLVLATG LRNSP 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.900 174.900 0.000 0.000 0.946 10 G CA 0.000 45.100 45.100 0.000 0.000 0.502 11 D N 0.136 120.536 120.400 0.000 0.000 2.457 11 D HA 0.519 5.159 4.640 0.000 0.000 0.240 11 D C -0.587 175.714 176.300 0.001 0.000 1.041 11 D CA -0.191 53.809 54.000 0.000 0.000 0.861 11 D CB 2.577 43.377 40.800 0.001 0.000 1.394 11 D HN 0.341 nan 8.370 nan 0.000 0.473 12 Q N 0.573 120.373 119.800 0.000 0.000 2.399 12 Q HA 0.689 5.029 4.340 0.000 0.000 0.276 12 Q C -0.715 175.285 176.000 0.001 0.000 1.098 12 Q CA -0.763 55.040 55.803 0.001 0.000 0.827 12 Q CB 2.954 31.692 28.738 -0.001 0.000 1.386 12 Q HN 0.363 nan 8.270 nan 0.000 0.443 13 I N 0.542 121.114 120.570 0.003 0.000 2.619 13 I HA 0.439 4.609 4.170 0.000 0.000 0.292 13 I C -1.166 174.953 176.117 0.004 0.000 1.100 13 I CA -0.788 60.514 61.300 0.004 0.000 1.043 13 I CB 2.008 40.011 38.000 0.006 0.000 1.239 13 I HN 0.590 nan 8.210 nan 0.000 0.420 14 C N 6.201 125.503 119.300 0.003 0.000 2.441 14 C HA 0.582 5.043 4.460 0.000 0.000 0.318 14 C C -0.094 174.901 174.990 0.008 0.000 1.222 14 C CA -0.614 58.406 59.018 0.003 0.000 1.474 14 C CB 1.017 28.753 27.740 -0.006 0.000 2.125 14 C HN 0.437 nan 8.230 nan 0.000 0.479 15 I N 3.093 123.674 120.570 0.018 0.000 2.365 15 I HA 0.642 4.812 4.170 0.000 0.000 0.291 15 I C 0.871 177.009 176.117 0.036 0.000 1.004 15 I CA 0.960 62.280 61.300 0.032 0.000 1.311 15 I CB 0.774 38.801 38.000 0.045 0.000 1.401 15 I HN 0.848 nan 8.210 nan 0.000 0.491 16 G N 4.494 113.314 108.800 0.034 0.000 2.766 16 G HA2 0.696 4.656 3.960 0.000 0.000 0.288 16 G HA3 0.696 4.656 3.960 0.000 0.000 0.288 16 G C -1.727 173.222 174.900 0.081 0.000 1.408 16 G CA -0.571 44.525 45.100 -0.007 0.000 0.852 16 G HN 0.479 nan 8.290 nan 0.000 0.487 17 Y N -2.098 118.223 120.300 0.035 0.000 2.633 17 Y HA 0.787 5.337 4.550 0.000 0.000 0.339 17 Y C 0.398 176.348 175.900 0.084 0.000 1.045 17 Y CA -1.395 56.741 58.100 0.059 0.000 1.098 17 Y CB 0.745 39.232 38.460 0.044 0.000 1.296 17 Y HN 0.791 nan 8.280 nan 0.000 0.494 18 H N 1.214 120.403 119.070 0.198 0.000 2.172 18 H HA 0.414 4.970 4.556 0.000 0.000 0.346 18 H C -0.520 174.866 175.328 0.096 0.000 1.901 18 H CA 0.844 56.954 56.048 0.103 0.000 1.403 18 H CB 0.507 30.341 29.762 0.120 0.000 1.654 18 H HN 0.934 nan 8.280 nan 0.000 0.548 19 N N -1.142 117.312 118.700 -0.410 0.000 3.387 19 N HA 0.028 4.768 4.740 0.000 0.000 0.294 19 N C -1.294 174.157 175.510 -0.097 0.000 1.519 19 N CA -0.448 52.489 53.050 -0.189 0.000 0.875 19 N CB -0.215 38.264 38.487 -0.014 0.000 1.657 19 N HN 0.588 nan 8.380 nan 0.000 0.527 20 N N -1.175 117.502 118.700 -0.039 0.000 2.410 20 N HA 0.110 4.850 4.740 0.000 0.000 0.231 20 N C -0.590 174.907 175.510 -0.022 0.000 1.172 20 N CA -0.290 52.744 53.050 -0.028 0.000 0.849 20 N CB -0.359 38.122 38.487 -0.010 0.000 1.116 20 N HN 0.514 nan 8.380 nan 0.000 0.485 21 S N -0.003 115.674 115.700 -0.039 0.000 2.565 21 S HA 0.320 4.790 4.470 0.000 0.000 0.274 21 S C 0.791 175.371 174.600 -0.033 0.000 1.309 21 S CA -0.346 57.834 58.200 -0.034 0.000 1.043 21 S CB 0.465 63.629 63.200 -0.061 0.000 0.939 21 S HN 0.477 nan 8.310 nan 0.000 0.504 22 T N 0.865 115.407 114.554 -0.020 0.000 3.200 22 T HA 0.351 4.701 4.350 0.000 0.000 0.284 22 T C -0.065 174.627 174.700 -0.013 0.000 1.009 22 T CA -0.449 61.641 62.100 -0.017 0.000 0.907 22 T CB -0.162 68.698 68.868 -0.012 0.000 1.120 22 T HN 0.638 nan 8.240 nan 0.000 0.534 23 E N 2.302 122.494 120.200 -0.013 0.000 2.257 23 E HA 0.187 4.537 4.350 0.000 0.000 0.278 23 E C -0.142 176.452 176.600 -0.010 0.000 1.049 23 E CA -0.041 56.355 56.400 -0.006 0.000 0.876 23 E CB 0.778 30.480 29.700 0.003 0.000 1.035 23 E HN 0.541 nan 8.360 nan 0.000 0.419 24 Q N 1.203 120.998 119.800 -0.009 0.000 2.260 24 Q HA 0.512 4.852 4.340 0.000 0.000 0.238 24 Q C -0.681 175.314 176.000 -0.009 0.000 0.948 24 Q CA -0.502 55.295 55.803 -0.011 0.000 0.895 24 Q CB 1.900 30.631 28.738 -0.011 0.000 1.218 24 Q HN 0.247 nan 8.270 nan 0.000 0.470 25 V N 1.014 120.922 119.914 -0.011 0.000 3.087 25 V HA 0.273 4.393 4.120 0.000 0.000 0.306 25 V C -1.409 174.676 176.094 -0.014 0.000 1.187 25 V CA -0.798 61.496 62.300 -0.010 0.000 0.999 25 V CB 2.644 34.463 31.823 -0.006 0.000 1.049 25 V HN 0.738 nan 8.190 nan 0.000 0.431 26 D N 1.061 121.451 120.400 -0.016 0.000 2.272 26 D HA 0.741 5.381 4.640 0.000 0.000 0.247 26 D C -0.423 175.866 176.300 -0.019 0.000 0.990 26 D CA 0.010 53.998 54.000 -0.019 0.000 0.931 26 D CB 2.123 42.908 40.800 -0.024 0.000 1.195 26 D HN 0.522 nan 8.370 nan 0.000 0.477 27 T N 1.103 115.645 114.554 -0.020 0.000 2.906 27 T HA 0.318 4.668 4.350 0.000 0.000 0.295 27 T C 0.490 175.178 174.700 -0.020 0.000 1.061 27 T CA -0.627 61.462 62.100 -0.019 0.000 1.000 27 T CB 1.267 70.124 68.868 -0.018 0.000 1.103 27 T HN 0.123 nan 8.240 nan 0.000 0.486 32 E N 0.873 121.063 120.200 -0.017 0.000 2.331 32 E HA 0.482 4.832 4.350 0.000 0.000 0.275 32 E C -1.247 175.342 176.600 -0.017 0.000 0.895 32 E CA -0.675 55.715 56.400 -0.017 0.000 0.753 32 E CB 2.904 32.594 29.700 -0.017 0.000 1.216 32 E HN 0.012 nan 8.360 nan 0.000 0.434 33 K N 1.878 122.268 120.400 -0.016 0.000 2.166 33 K HA 0.415 4.735 4.320 0.000 0.000 0.245 33 K C -0.788 175.803 176.600 -0.016 0.000 0.967 33 K CA -1.019 55.258 56.287 -0.017 0.000 0.863 33 K CB 0.969 33.459 32.500 -0.017 0.000 1.107 33 K HN 0.457 nan 8.250 nan 0.000 0.436 34 N N 1.175 119.865 118.700 -0.016 0.000 3.918 34 N HA -0.138 4.602 4.740 0.000 0.000 0.312 34 N C -1.481 174.020 175.510 -0.014 0.000 2.132 34 N CA 0.917 53.959 53.050 -0.014 0.000 3.031 34 N CB -0.414 38.065 38.487 -0.013 0.000 0.348 34 N HN 0.681 nan 8.380 nan 0.000 0.832 35 T N 0.439 114.983 114.554 -0.017 0.000 2.971 35 T HA 0.718 5.068 4.350 0.000 0.000 0.304 35 T C -0.241 174.443 174.700 -0.028 0.000 1.038 35 T CA -0.693 61.395 62.100 -0.021 0.000 1.007 35 T CB 2.255 71.111 68.868 -0.020 0.000 1.055 35 T HN 0.249 nan 8.240 nan 0.000 0.451 36 V N 1.950 121.842 119.914 -0.037 0.000 2.962 36 V HA 0.381 4.501 4.120 0.000 0.000 0.313 36 V C 1.221 177.256 176.094 -0.100 0.000 1.099 36 V CA -0.826 61.444 62.300 -0.050 0.000 0.971 36 V CB 2.333 34.140 31.823 -0.027 0.000 1.028 36 V HN 1.070 nan 8.190 nan 0.000 0.430 37 T N 0.869 115.322 114.554 -0.168 0.000 2.701 37 T HA 0.008 4.358 4.350 0.000 0.000 0.263 37 T C 0.369 174.675 174.700 -0.656 0.000 1.040 37 T CA 1.338 63.186 62.100 -0.421 0.000 1.147 37 T CB -0.169 68.404 68.868 -0.492 0.000 0.865 37 T HN 0.739 nan 8.240 nan 0.000 0.426 38 H N -0.298 118.805 119.070 0.055 0.000 2.930 38 H HA 0.761 5.317 4.556 0.000 0.000 0.371 38 H C -0.751 174.594 175.328 0.029 0.000 1.169 38 H CA -1.019 55.054 56.048 0.042 0.000 1.157 38 H CB 1.944 31.732 29.762 0.043 0.000 1.789 38 H HN 0.384 nan 8.280 nan 0.000 0.547 39 A N 1.484 124.389 122.820 0.142 0.000 2.594 39 A HA 0.522 4.842 4.320 0.000 0.000 0.291 39 A C -1.297 176.328 177.584 0.070 0.000 1.105 39 A CA -0.707 51.380 52.037 0.083 0.000 0.694 39 A CB 2.737 21.766 19.000 0.048 0.000 1.291 39 A HN 0.578 nan 8.150 nan 0.000 0.410 40 Q N 0.779 120.611 119.800 0.054 0.000 2.292 40 Q HA 0.469 4.809 4.340 0.000 0.000 0.270 40 Q C -1.640 174.386 176.000 0.044 0.000 1.024 40 Q CA -0.396 55.435 55.803 0.047 0.000 0.768 40 Q CB 1.730 30.495 28.738 0.044 0.000 1.250 40 Q HN 0.679 nan 8.270 nan 0.000 0.447 41 D N 3.688 124.113 120.400 0.043 0.000 2.351 41 D HA 0.124 4.764 4.640 0.000 0.000 0.251 41 D C 0.389 176.728 176.300 0.065 0.000 1.137 41 D CA -0.098 53.931 54.000 0.047 0.000 0.879 41 D CB 0.995 41.819 40.800 0.041 0.000 1.181 41 D HN 0.613 nan 8.370 nan 0.000 0.448 42 I N 3.414 124.036 120.570 0.088 0.000 3.783 42 I HA 0.099 4.269 4.170 0.000 0.000 0.310 42 I C 0.293 176.524 176.117 0.189 0.000 1.274 42 I CA 0.048 61.431 61.300 0.140 0.000 1.294 42 I CB -0.556 37.556 38.000 0.186 0.000 1.051 42 I HN 0.326 nan 8.210 nan 0.000 0.435 43 L N 1.429 122.738 121.223 0.143 0.000 2.280 43 L HA 0.408 4.748 4.340 0.000 0.000 0.287 43 L C 0.050 176.997 176.870 0.128 0.000 1.023 43 L CA -0.416 54.519 54.840 0.157 0.000 0.819 43 L CB 1.029 43.139 42.059 0.084 0.000 1.212 43 L HN -0.036 nan 8.230 nan 0.000 0.420 44 E N 3.621 123.918 120.200 0.161 0.000 2.344 44 E HA 0.174 4.524 4.350 0.000 0.000 0.270 44 E C -0.182 176.513 176.600 0.158 0.000 1.021 44 E CA 0.652 57.137 56.400 0.142 0.000 0.887 44 E CB 0.790 30.579 29.700 0.150 0.000 0.997 44 E HN 0.627 nan 8.360 nan 0.000 0.429 45 K N 2.623 123.089 120.400 0.110 0.000 2.481 45 K HA 0.217 4.537 4.320 0.000 0.000 0.210 45 K C -0.427 176.217 176.600 0.074 0.000 1.161 45 K CA -0.300 56.050 56.287 0.105 0.000 1.023 45 K CB 0.781 33.319 32.500 0.064 0.000 0.971 45 K HN 0.182 nan 8.250 nan 0.000 0.577 46 K N 1.899 122.328 120.400 0.049 0.000 2.213 46 K HA 0.217 4.537 4.320 0.000 0.000 0.270 46 K C -0.583 176.032 176.600 0.026 0.000 1.002 46 K CA -0.423 55.854 56.287 -0.016 0.000 0.868 46 K CB 1.268 33.754 32.500 -0.024 0.000 1.093 46 K HN 0.202 nan 8.250 nan 0.000 0.454 47 H N -0.583 118.500 119.070 0.022 0.000 2.812 47 H HA 0.391 4.947 4.556 0.000 0.000 0.355 47 H C 0.213 175.539 175.328 -0.004 0.000 1.207 47 H CA -0.911 55.140 56.048 0.004 0.000 1.217 47 H CB 0.701 30.468 29.762 0.008 0.000 1.874 47 H HN 0.444 nan 8.280 nan 0.000 0.581 48 N N -0.685 118.161 118.700 0.243 0.000 2.204 48 N HA 0.137 4.877 4.740 0.000 0.000 0.219 48 N C 0.987 176.613 175.510 0.193 0.000 1.151 48 N CA 0.026 53.154 53.050 0.130 0.000 0.867 48 N CB 0.216 38.730 38.487 0.044 0.000 1.043 48 N HN 1.157 nan 8.380 nan 0.000 0.516 49 G N -0.058 109.006 108.800 0.439 0.000 2.233 49 G HA2 -0.351 3.609 3.960 0.000 0.000 0.270 49 G HA3 -0.351 3.609 3.960 0.000 0.000 0.270 49 G C -0.135 174.796 174.900 0.051 0.000 1.011 49 G CA 1.005 46.231 45.100 0.211 0.000 0.762 49 G HN 0.581 nan 8.290 nan 0.000 0.511 50 K N -1.395 119.015 120.400 0.018 0.000 2.433 50 K HA 0.760 5.080 4.320 0.000 0.000 0.252 50 K C 0.096 176.678 176.600 -0.031 0.000 1.015 50 K CA -1.067 55.204 56.287 -0.026 0.000 0.860 50 K CB 1.322 33.788 32.500 -0.058 0.000 1.359 50 K HN 0.072 nan 8.250 nan 0.000 0.452 51 L N 1.487 122.700 121.223 -0.017 0.000 2.289 51 L HA 0.406 4.747 4.340 0.000 0.000 0.285 51 L C -0.244 176.649 176.870 0.038 0.000 1.049 51 L CA -0.702 54.173 54.840 0.058 0.000 0.804 51 L CB 1.022 43.157 42.059 0.128 0.000 1.195 51 L HN 0.768 nan 8.230 nan 0.000 0.428 52 c N 2.272 120.942 118.600 0.116 0.000 3.382 52 c HA 0.526 5.096 4.570 0.000 0.000 0.082 52 c C -0.182 174.055 174.090 0.244 0.000 2.409 52 c CA -0.645 55.735 56.329 0.085 0.000 1.501 52 c CB 0.919 43.432 42.510 0.005 0.000 2.575 52 c HN 0.568 nan 8.230 nan 0.000 0.439 53 L N 1.959 123.311 121.223 0.214 0.000 2.439 53 L HA 0.329 4.669 4.340 0.000 0.000 0.270 53 L C -1.267 175.654 176.870 0.085 0.000 0.972 53 L CA 0.001 54.920 54.840 0.131 0.000 0.836 53 L CB 1.365 43.510 42.059 0.144 0.000 1.255 53 L HN 0.618 nan 8.230 nan 0.000 0.404 54 D N 3.520 123.951 120.400 0.051 0.000 2.704 54 D HA -0.185 4.455 4.640 0.000 0.000 0.232 54 D C 1.192 177.518 176.300 0.044 0.000 1.183 54 D CA 1.726 55.748 54.000 0.037 0.000 0.647 54 D CB -0.418 40.398 40.800 0.026 0.000 1.013 54 D HN 1.067 nan 8.370 nan 0.000 0.415 55 G N -1.384 107.448 108.800 0.053 0.000 2.225 55 G HA2 -0.247 3.713 3.960 0.000 0.000 0.267 55 G HA3 -0.247 3.713 3.960 0.000 0.000 0.267 55 G C 0.263 175.200 174.900 0.061 0.000 1.024 55 G CA 0.329 45.462 45.100 0.055 0.000 0.784 55 G HN 0.706 nan 8.290 nan 0.000 0.507 56 V N 0.380 120.340 119.914 0.076 0.000 2.483 56 V HA 0.372 4.492 4.120 0.000 0.000 0.297 56 V C 0.667 176.812 176.094 0.085 0.000 1.027 56 V CA -1.230 61.111 62.300 0.069 0.000 0.855 56 V CB 1.683 33.540 31.823 0.058 0.000 0.995 56 V HN 0.381 nan 8.190 nan 0.000 0.424 57 K N 5.795 126.226 120.400 0.051 0.000 2.440 57 K HA 0.208 4.528 4.320 0.000 0.000 0.270 57 K C -2.351 174.182 176.600 -0.112 0.000 0.980 57 K CA -0.936 55.346 56.287 -0.008 0.000 0.953 57 K CB 0.340 32.763 32.500 -0.129 0.000 0.925 57 K HN 0.414 nan 8.250 nan 0.000 0.497 58 P HA 0.075 nan 4.420 nan 0.000 0.279 58 P C -1.000 175.978 177.300 -0.536 0.000 1.252 58 P CA -0.640 62.066 63.100 -0.656 0.000 0.811 58 P CB 0.621 31.648 31.700 -1.121 0.000 1.035 59 L N 2.829 123.647 121.223 -0.675 0.000 2.295 59 L HA 0.316 4.656 4.340 0.000 0.000 0.288 59 L C -0.325 176.118 176.870 -0.713 0.000 1.079 59 L CA -0.211 54.127 54.840 -0.838 0.000 0.830 59 L CB -0.968 40.203 42.059 -1.481 0.000 1.200 59 L HN 0.189 nan 8.230 nan 0.000 0.438 60 I N 6.537 126.769 120.570 -0.564 0.000 2.307 60 I HA 0.218 4.388 4.170 0.000 0.000 0.287 60 I C -0.332 175.510 176.117 -0.459 0.000 1.054 60 I CA -0.236 60.803 61.300 -0.435 0.000 1.218 60 I CB 0.475 38.294 38.000 -0.302 0.000 1.398 60 I HN 0.415 nan 8.210 nan 0.000 0.475 61 L N 6.657 127.594 121.223 -0.477 0.000 2.367 61 L HA 0.293 4.633 4.340 0.000 0.000 0.275 61 L C 1.144 177.833 176.870 -0.301 0.000 1.129 61 L CA -0.371 54.206 54.840 -0.438 0.000 0.839 61 L CB 0.478 42.289 42.059 -0.414 0.000 1.133 61 L HN 0.592 nan 8.230 nan 0.000 0.453 62 R N 1.036 121.371 120.500 -0.275 0.000 2.046 62 R HA 0.038 4.378 4.340 0.000 0.000 0.223 62 R C 0.501 176.708 176.300 -0.154 0.000 1.179 62 R CA 0.737 56.713 56.100 -0.207 0.000 0.952 62 R CB -0.140 30.036 30.300 -0.207 0.000 0.843 62 R HN 0.507 nan 8.270 nan 0.000 0.439 63 D N -0.694 119.623 120.400 -0.140 0.000 2.462 63 D HA 0.211 4.851 4.640 0.000 0.000 0.221 63 D C -0.695 175.555 176.300 -0.083 0.000 1.173 63 D CA -0.045 53.895 54.000 -0.100 0.000 0.831 63 D CB 0.376 41.123 40.800 -0.088 0.000 1.001 63 D HN 0.111 nan 8.370 nan 0.000 0.499 64 c N 0.959 119.500 118.600 -0.100 0.000 2.456 64 c HA 0.579 5.149 4.570 0.000 0.000 0.325 64 c C 0.910 174.968 174.090 -0.054 0.000 1.217 64 c CA -1.039 55.255 56.329 -0.059 0.000 1.687 64 c CB 1.224 43.710 42.510 -0.040 0.000 2.270 64 c HN 0.291 nan 8.230 nan 0.000 0.499 65 S N 1.714 117.408 115.700 -0.009 0.000 2.608 65 S HA 0.260 4.730 4.470 0.000 0.000 0.261 65 S C 0.957 175.596 174.600 0.065 0.000 1.314 65 S CA -0.463 57.750 58.200 0.021 0.000 0.992 65 S CB 0.479 63.704 63.200 0.042 0.000 0.935 65 S HN 0.525 nan 8.310 nan 0.000 0.564 66 V N 1.691 121.668 119.914 0.104 0.000 2.358 66 V HA -0.133 3.987 4.120 0.000 0.000 0.246 66 V C 2.977 179.114 176.094 0.072 0.000 1.047 66 V CA 2.186 64.596 62.300 0.182 0.000 1.035 66 V CB -1.866 29.997 31.823 0.067 0.000 0.658 66 V HN 1.019 nan 8.190 nan 0.000 0.452 67 A N 0.779 123.564 122.820 -0.058 0.000 1.873 67 A HA -0.206 4.114 4.320 0.000 0.000 0.218 67 A C 2.483 179.928 177.584 -0.232 0.000 1.193 67 A CA 2.341 54.107 52.037 -0.451 0.000 0.629 67 A CB -1.532 16.967 19.000 -0.836 0.000 0.826 67 A HN 0.541 nan 8.150 nan 0.000 0.447 68 G N -1.421 107.329 108.800 -0.083 0.000 2.513 68 G HA2 -0.356 3.604 3.960 0.000 0.000 0.219 68 G HA3 -0.356 3.604 3.960 0.000 0.000 0.219 68 G C 1.407 176.352 174.900 0.075 0.000 1.160 68 G CA 1.496 46.612 45.100 0.027 0.000 0.767 68 G HN 0.827 nan 8.290 nan 0.000 0.571 69 W N 0.978 122.217 121.300 -0.102 0.000 2.409 69 W HA 0.174 4.834 4.660 0.000 0.000 0.299 69 W C 2.187 178.683 176.519 -0.038 0.000 1.203 69 W CA 0.938 58.230 57.345 -0.088 0.000 1.298 69 W CB -0.500 28.863 29.460 -0.162 0.000 1.127 69 W HN 0.137 nan 8.180 nan 0.000 0.528 70 L N 0.463 121.392 121.223 -0.491 0.000 2.023 70 L HA -0.043 4.297 4.340 0.000 0.000 0.205 70 L C 1.337 178.059 176.870 -0.246 0.000 1.073 70 L CA 0.468 54.920 54.840 -0.647 0.000 0.745 70 L CB -1.064 40.677 42.059 -0.530 0.000 0.900 70 L HN -0.193 nan 8.230 nan 0.000 0.435 71 L N -0.097 120.956 121.223 -0.282 0.000 2.467 71 L HA 0.103 4.443 4.340 0.000 0.000 0.270 71 L C 0.898 177.726 176.870 -0.070 0.000 1.205 71 L CA -0.204 54.435 54.840 -0.336 0.000 0.828 71 L CB -0.094 41.404 42.059 -0.935 0.000 1.101 71 L HN 0.047 nan 8.230 nan 0.000 0.479 72 G N 1.564 110.413 108.800 0.082 0.000 2.985 72 G HA2 -0.020 3.940 3.960 0.000 0.000 0.282 72 G HA3 -0.020 3.940 3.960 0.000 0.000 0.282 72 G C 0.191 175.256 174.900 0.276 0.000 0.791 72 G CA -0.384 44.817 45.100 0.168 0.000 1.934 72 G HN 0.644 nan 8.290 nan 0.000 0.563 73 N N 2.749 121.627 118.700 0.297 0.000 2.440 73 N HA 0.062 4.802 4.740 0.000 0.000 0.265 73 N C -1.210 174.373 175.510 0.122 0.000 1.239 73 N CA -1.689 51.491 53.050 0.216 0.000 0.909 73 N CB 1.701 40.300 38.487 0.188 0.000 1.066 73 N HN 0.029 nan 8.380 nan 0.000 0.474 74 P HA -0.147 nan 4.420 nan 0.000 0.217 74 P C 1.256 178.592 177.300 0.059 0.000 1.148 74 P CA 1.623 64.850 63.100 0.211 0.000 0.828 74 P CB 0.185 32.044 31.700 0.265 0.000 0.783 75 M N -2.865 116.720 119.600 -0.026 0.000 2.435 75 M HA 0.031 4.511 4.480 0.000 0.000 0.265 75 M C 1.160 177.429 176.300 -0.051 0.000 1.104 75 M CA 0.474 55.718 55.300 -0.094 0.000 1.140 75 M CB -1.035 31.509 32.600 -0.092 0.000 1.372 75 M HN -0.089 nan 8.290 nan 0.000 0.456 76 c N 2.276 120.878 118.600 0.003 0.000 2.640 76 c HA 0.242 4.812 4.570 0.000 0.000 0.330 76 c C 0.633 174.753 174.090 0.049 0.000 1.416 76 c CA -0.587 55.751 56.329 0.015 0.000 2.396 76 c CB 0.300 42.855 42.510 0.075 0.000 2.330 76 c HN 0.549 nan 8.230 nan 0.000 0.704 77 D N -1.071 119.361 120.400 0.054 0.000 2.614 77 D HA 0.284 4.924 4.640 0.000 0.000 0.264 77 D C 0.132 176.548 176.300 0.193 0.000 1.092 77 D CA -0.605 53.464 54.000 0.116 0.000 1.071 77 D CB 0.295 41.154 40.800 0.098 0.000 1.443 77 D HN 0.607 nan 8.370 nan 0.000 0.528 78 E N -0.299 120.027 120.200 0.210 0.000 2.400 78 E HA -0.007 4.343 4.350 0.000 0.000 0.195 78 E C 0.579 177.367 176.600 0.313 0.000 1.012 78 E CA -0.308 56.240 56.400 0.246 0.000 0.875 78 E CB -0.243 29.527 29.700 0.117 0.000 0.859 78 E HN 0.392 nan 8.360 nan 0.000 0.498 79 F N 3.100 123.092 119.950 0.070 0.000 2.464 79 F HA 0.029 4.556 4.527 0.000 0.000 0.322 79 F C -0.174 175.615 175.800 -0.017 0.000 1.244 79 F CA -0.743 57.271 58.000 0.022 0.000 0.954 79 F CB -0.146 38.849 39.000 -0.007 0.000 1.202 79 F HN -0.150 nan 8.300 nan 0.000 0.616 80 I N 4.568 125.446 120.570 0.512 0.000 2.788 80 I HA 0.043 4.213 4.170 0.000 0.000 0.322 80 I C -0.527 175.711 176.117 0.203 0.000 1.494 80 I CA -0.677 60.788 61.300 0.275 0.000 0.814 80 I CB -0.499 37.425 38.000 -0.127 0.000 1.795 80 I HN 0.228 nan 8.210 nan 0.000 0.607 81 N N 4.498 123.271 118.700 0.122 0.000 2.406 81 N HA 0.430 5.170 4.740 0.000 0.000 0.265 81 N C -1.154 174.361 175.510 0.009 0.000 1.203 81 N CA -0.210 52.874 53.050 0.057 0.000 0.945 81 N CB 0.671 39.127 38.487 -0.053 0.000 1.165 81 N HN 0.351 nan 8.380 nan 0.000 0.485 82 P HA 0.210 nan 4.420 nan 0.000 0.489 82 P C -0.698 176.624 177.300 0.037 0.000 1.217 82 P CA 0.220 63.357 63.100 0.061 0.000 2.035 82 P CB 1.674 33.365 31.700 -0.014 0.000 1.397 83 E N 0.186 120.439 120.200 0.089 0.000 2.390 83 E HA 0.508 4.858 4.350 0.000 0.000 0.280 83 E C -2.029 174.631 176.600 0.100 0.000 0.992 83 E CA -0.774 55.589 56.400 -0.061 0.000 0.790 83 E CB 1.754 31.436 29.700 -0.030 0.000 1.248 83 E HN 0.029 nan 8.360 nan 0.000 0.447 84 W N 1.516 122.753 121.300 -0.106 0.000 3.059 84 W HA 0.481 5.141 4.660 0.000 0.000 0.329 84 W C -0.501 175.954 176.519 -0.107 0.000 1.246 84 W CA -0.071 57.179 57.345 -0.158 0.000 1.190 84 W CB 0.343 29.641 29.460 -0.270 0.000 1.423 84 W HN 0.348 nan 8.180 nan 0.000 0.571 85 S N -0.418 115.390 115.700 0.181 0.000 2.539 85 S HA 0.376 4.846 4.470 0.000 0.000 0.226 85 S C -0.223 174.568 174.600 0.319 0.000 1.054 85 S CA 0.748 59.054 58.200 0.176 0.000 0.910 85 S CB -0.103 63.225 63.200 0.213 0.000 0.818 85 S HN 0.980 nan 8.310 nan 0.000 0.490 86 Y N -1.085 119.309 120.300 0.156 0.000 2.677 86 Y HA 0.757 5.307 4.550 0.000 0.000 0.334 86 Y C -1.592 174.294 175.900 -0.023 0.000 1.196 86 Y CA -1.752 56.396 58.100 0.080 0.000 1.059 86 Y CB 0.589 39.046 38.460 -0.005 0.000 1.315 86 Y HN -0.037 nan 8.280 nan 0.000 0.455 87 I N 2.252 122.771 120.570 -0.085 0.000 2.460 87 I HA 0.561 4.731 4.170 0.000 0.000 0.298 87 I C -0.964 175.034 176.117 -0.197 0.000 0.989 87 I CA -1.342 59.754 61.300 -0.341 0.000 1.173 87 I CB 2.011 39.800 38.000 -0.350 0.000 1.338 87 I HN 0.507 nan 8.210 nan 0.000 0.456 88 V N 5.571 125.309 119.914 -0.292 0.000 2.326 88 V HA 0.311 4.431 4.120 0.000 0.000 0.281 88 V C -0.149 175.826 176.094 -0.199 0.000 1.015 88 V CA -0.670 61.530 62.300 -0.168 0.000 0.823 88 V CB 1.056 32.804 31.823 -0.126 0.000 1.009 88 V HN 0.682 nan 8.190 nan 0.000 0.436 89 E N 3.163 123.272 120.200 -0.152 0.000 2.283 89 E HA 0.434 4.784 4.350 0.000 0.000 0.271 89 E C -0.266 176.273 176.600 -0.102 0.000 1.031 89 E CA -0.731 55.587 56.400 -0.137 0.000 0.868 89 E CB 1.861 31.494 29.700 -0.112 0.000 1.094 89 E HN 0.523 nan 8.360 nan 0.000 0.401 90 K N 0.428 120.772 120.400 -0.093 0.000 2.132 90 K HA 0.128 4.448 4.320 0.000 0.000 0.240 90 K C 0.977 177.546 176.600 -0.052 0.000 1.036 90 K CA 0.061 56.307 56.287 -0.069 0.000 0.888 90 K CB 0.462 32.922 32.500 -0.066 0.000 1.071 90 K HN 0.571 nan 8.250 nan 0.000 0.502 91 A N 1.504 124.301 122.820 -0.039 0.000 1.877 91 A HA -0.127 4.193 4.320 0.000 0.000 0.216 91 A C 0.465 178.036 177.584 -0.022 0.000 1.186 91 A CA 1.472 53.493 52.037 -0.027 0.000 0.620 91 A CB -0.139 18.850 19.000 -0.019 0.000 0.822 91 A HN 0.697 nan 8.150 nan 0.000 0.443 92 N N 0.392 119.078 118.700 -0.023 0.000 2.750 92 N HA 0.275 5.015 4.740 0.000 0.000 0.253 92 N C -3.137 172.359 175.510 -0.024 0.000 1.408 92 N CA -0.978 52.061 53.050 -0.017 0.000 0.780 92 N CB 0.910 39.390 38.487 -0.013 0.000 1.191 92 N HN 0.229 nan 8.380 nan 0.000 0.511 93 P HA 0.012 nan 4.420 nan 0.000 0.264 93 P C 1.232 178.517 177.300 -0.026 0.000 1.183 93 P CA -0.172 62.906 63.100 -0.036 0.000 0.763 93 P CB 1.367 33.046 31.700 -0.037 0.000 0.807 94 V N 1.405 121.300 119.914 -0.032 0.000 2.667 94 V HA -0.113 4.007 4.120 0.000 0.000 0.252 94 V C 0.598 176.681 176.094 -0.018 0.000 1.065 94 V CA 1.445 63.729 62.300 -0.026 0.000 1.083 94 V CB -1.109 30.694 31.823 -0.034 0.000 0.692 94 V HN 0.535 nan 8.190 nan 0.000 0.468 95 N N 0.641 119.330 118.700 -0.018 0.000 2.446 95 N HA 0.462 5.202 4.740 0.000 0.000 0.265 95 N C -0.735 174.784 175.510 0.016 0.000 0.975 95 N CA -0.336 52.713 53.050 -0.003 0.000 0.928 95 N CB 1.289 39.769 38.487 -0.011 0.000 1.160 95 N HN 0.164 nan 8.380 nan 0.000 0.495 96 L N 2.599 123.889 121.223 0.112 0.000 2.617 96 L HA 0.025 4.365 4.340 0.000 0.000 0.282 96 L C 1.662 178.669 176.870 0.228 0.000 1.174 96 L CA -0.601 54.408 54.840 0.281 0.000 1.016 96 L CB -0.577 41.634 42.059 0.253 0.000 1.337 96 L HN 0.801 nan 8.230 nan 0.000 0.460 97 c N 2.004 120.696 118.600 0.152 0.000 2.367 97 c HA -0.254 4.316 4.570 0.000 0.000 0.276 97 c C 1.408 175.532 174.090 0.057 0.000 1.195 97 c CA 0.116 56.452 56.329 0.012 0.000 1.756 97 c CB -0.901 41.531 42.510 -0.131 0.000 2.046 97 c HN 0.606 nan 8.230 nan 0.000 0.453 98 Y N 5.046 125.321 120.300 -0.042 0.000 2.402 98 Y HA 0.397 4.947 4.550 -0.000 0.000 0.333 98 Y C -1.840 174.179 175.900 0.198 0.000 1.076 98 Y CA -2.339 55.822 58.100 0.103 0.000 1.299 98 Y CB 0.371 38.927 38.460 0.160 0.000 1.197 98 Y HN 0.323 nan 8.280 nan 0.000 0.517 99 P HA 0.371 nan 4.420 nan 0.000 0.272 99 P C -0.134 177.252 177.300 0.143 0.000 1.223 99 P CA 0.288 63.390 63.100 0.004 0.000 0.784 99 P CB 1.552 33.186 31.700 -0.111 0.000 0.923 100 G N 0.389 109.276 108.800 0.145 0.000 2.399 100 G HA2 0.303 4.263 3.960 0.000 0.000 0.256 100 G HA3 0.303 4.263 3.960 0.000 0.000 0.256 100 G C -2.081 172.889 174.900 0.116 0.000 1.236 100 G CA -0.276 44.921 45.100 0.162 0.000 0.914 100 G HN 0.545 nan 8.290 nan 0.000 0.482 101 D N -1.132 119.332 120.400 0.106 0.000 2.609 101 D HA 0.651 5.291 4.640 0.000 0.000 0.239 101 D C -1.946 174.396 176.300 0.071 0.000 1.229 101 D CA -0.272 53.767 54.000 0.065 0.000 0.808 101 D CB 2.776 43.580 40.800 0.006 0.000 1.448 101 D HN 0.266 nan 8.370 nan 0.000 0.433 102 F N 1.720 121.601 119.950 -0.114 0.000 2.547 102 F HA 0.367 4.894 4.527 0.000 0.000 0.316 102 F C -0.385 175.361 175.800 -0.089 0.000 1.121 102 F CA -0.773 57.145 58.000 -0.137 0.000 0.911 102 F CB 1.556 40.362 39.000 -0.323 0.000 1.179 102 F HN 0.120 nan 8.300 nan 0.000 0.443 103 N N 3.429 122.088 118.700 -0.069 0.000 2.438 103 N HA 0.238 4.978 4.740 0.000 0.000 0.282 103 N C -0.907 174.797 175.510 0.324 0.000 1.037 103 N CA 0.057 53.070 53.050 -0.061 0.000 0.942 103 N CB 0.611 38.772 38.487 -0.543 0.000 1.136 103 N HN 0.573 nan 8.380 nan 0.000 0.481 104 D N 1.736 122.322 120.400 0.310 0.000 2.708 104 D HA -0.262 4.378 4.640 0.000 0.000 0.236 104 D C 0.312 176.992 176.300 0.633 0.000 1.146 104 D CA 0.438 54.701 54.000 0.438 0.000 0.662 104 D CB -1.078 39.981 40.800 0.432 0.000 1.059 104 D HN 0.547 nan 8.370 nan 0.000 0.428 105 Y N 0.769 121.281 120.300 0.353 0.000 2.114 105 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 105 Y C 2.047 177.975 175.900 0.047 0.000 1.143 105 Y CA 2.382 60.582 58.100 0.166 0.000 1.135 105 Y CB -0.114 38.360 38.460 0.024 0.000 0.980 105 Y HN 0.058 nan 8.280 nan 0.000 0.499 106 E N 0.129 120.323 120.200 -0.009 0.000 2.051 106 E HA -0.184 4.166 4.350 0.000 0.000 0.192 106 E C 2.163 178.752 176.600 -0.019 0.000 0.991 106 E CA 1.555 57.880 56.400 -0.125 0.000 0.799 106 E CB -0.259 29.422 29.700 -0.032 0.000 0.748 106 E HN 0.394 nan 8.360 nan 0.000 0.449 107 E N 0.214 120.487 120.200 0.122 0.000 2.097 107 E HA -0.206 4.144 4.350 0.000 0.000 0.196 107 E C 2.132 178.829 176.600 0.161 0.000 1.000 107 E CA 0.748 57.268 56.400 0.200 0.000 0.804 107 E CB -0.304 29.586 29.700 0.318 0.000 0.740 107 E HN 0.172 nan 8.360 nan 0.000 0.454 108 L N 1.598 122.854 121.223 0.054 0.000 2.017 108 L HA -0.164 4.176 4.340 0.000 0.000 0.208 108 L C 2.046 178.772 176.870 -0.240 0.000 1.073 108 L CA 1.850 56.476 54.840 -0.356 0.000 0.745 108 L CB -0.312 41.293 42.059 -0.756 0.000 0.894 108 L HN -0.064 nan 8.230 nan 0.000 0.432 109 K N -1.372 118.871 120.400 -0.261 0.000 2.074 109 K HA -0.295 4.025 4.320 0.000 0.000 0.209 109 K C 2.209 178.765 176.600 -0.073 0.000 1.048 109 K CA 1.948 58.093 56.287 -0.236 0.000 0.926 109 K CB -0.488 31.780 32.500 -0.387 0.000 0.713 109 K HN 0.488 nan 8.250 nan 0.000 0.444 110 H N 0.525 119.536 119.070 -0.097 0.000 2.357 110 H HA -0.072 4.484 4.556 0.000 0.000 0.301 110 H C 1.874 177.205 175.328 0.004 0.000 1.082 110 H CA 1.187 57.218 56.048 -0.029 0.000 1.342 110 H CB -0.051 29.709 29.762 -0.004 0.000 1.389 110 H HN 0.042 nan 8.280 nan 0.000 0.511 111 L N 0.070 121.328 121.223 0.059 0.000 2.127 111 L HA -0.107 4.233 4.340 0.000 0.000 0.211 111 L C 1.743 178.603 176.870 -0.017 0.000 1.089 111 L CA 1.530 56.383 54.840 0.022 0.000 0.757 111 L CB -0.429 41.655 42.059 0.041 0.000 0.899 111 L HN 0.415 nan 8.230 nan 0.000 0.434 112 L N -1.204 120.018 121.223 -0.002 0.000 2.529 112 L HA 0.003 4.343 4.340 0.000 0.000 0.223 112 L C 2.399 179.417 176.870 0.247 0.000 1.113 112 L CA 0.704 55.618 54.840 0.124 0.000 0.861 112 L CB -0.310 41.832 42.059 0.138 0.000 1.012 112 L HN 0.409 nan 8.230 nan 0.000 0.461 113 S N 0.193 115.938 115.700 0.074 0.000 2.419 113 S HA -0.217 4.253 4.470 0.000 0.000 0.235 113 S C 1.144 175.871 174.600 0.213 0.000 1.019 113 S CA 0.660 58.919 58.200 0.100 0.000 0.982 113 S CB -0.125 63.026 63.200 -0.082 0.000 0.789 113 S HN 0.479 nan 8.310 nan 0.000 0.490 114 R N -0.094 120.422 120.500 0.027 0.000 2.522 114 R HA 0.582 4.922 4.340 0.000 0.000 0.283 114 R C -2.088 173.984 176.300 -0.379 0.000 1.074 114 R CA -0.665 55.344 56.100 -0.151 0.000 0.925 114 R CB 1.024 31.282 30.300 -0.070 0.000 1.205 114 R HN 0.226 nan 8.270 nan 0.000 0.436 115 I N 3.850 123.945 120.570 -0.792 0.000 2.569 115 I HA 0.149 4.319 4.170 0.000 0.000 0.290 115 I C 0.231 176.026 176.117 -0.537 0.000 1.088 115 I CA -0.754 60.100 61.300 -0.743 0.000 1.047 115 I CB 2.128 39.372 38.000 -1.260 0.000 1.237 115 I HN 0.786 nan 8.210 nan 0.000 0.421 116 N N 3.128 121.681 118.700 -0.244 0.000 2.290 116 N HA -0.013 4.727 4.740 0.000 0.000 0.179 116 N C 0.079 175.590 175.510 0.001 0.000 1.016 116 N CA 1.099 54.087 53.050 -0.103 0.000 0.871 116 N CB 0.434 38.901 38.487 -0.032 0.000 0.987 116 N HN 0.597 nan 8.380 nan 0.000 0.431 117 H N -1.515 117.501 119.070 -0.091 0.000 3.046 117 H HA 0.290 4.846 4.556 0.000 0.000 0.363 117 H C -1.954 173.438 175.328 0.107 0.000 1.203 117 H CA -0.657 55.396 56.048 0.008 0.000 1.169 117 H CB 0.786 30.561 29.762 0.023 0.000 1.851 117 H HN -0.023 nan 8.280 nan 0.000 0.546 118 F N 3.124 122.834 119.950 -0.400 0.000 2.605 118 F HA 0.354 4.881 4.527 0.000 0.000 0.320 118 F C -1.580 174.151 175.800 -0.114 0.000 1.159 118 F CA -0.316 57.628 58.000 -0.094 0.000 0.999 118 F CB 1.633 40.646 39.000 0.021 0.000 1.258 118 F HN 0.642 nan 8.300 nan 0.000 0.464 119 E N 5.546 125.594 120.200 -0.253 0.000 2.335 119 E HA 0.235 4.585 4.350 0.000 0.000 0.280 119 E C -1.938 174.620 176.600 -0.070 0.000 0.918 119 E CA -0.868 55.496 56.400 -0.060 0.000 0.765 119 E CB 2.030 31.768 29.700 0.063 0.000 1.218 119 E HN 0.619 nan 8.360 nan 0.000 0.425 120 K N 5.216 125.613 120.400 -0.006 0.000 2.183 120 K HA 0.397 4.717 4.320 0.000 0.000 0.274 120 K C -0.863 175.702 176.600 -0.059 0.000 1.009 120 K CA -0.573 55.639 56.287 -0.126 0.000 0.888 120 K CB 0.721 33.164 32.500 -0.096 0.000 1.078 120 K HN 0.430 nan 8.250 nan 0.000 0.459 121 I N 3.455 123.983 120.570 -0.069 0.000 2.545 121 I HA 0.135 4.305 4.170 0.000 0.000 0.292 121 I C -0.071 176.083 176.117 0.061 0.000 1.040 121 I CA -0.621 60.690 61.300 0.018 0.000 1.068 121 I CB 1.921 39.912 38.000 -0.015 0.000 1.251 121 I HN 0.700 nan 8.210 nan 0.000 0.424 122 Q N 4.369 124.200 119.800 0.052 0.000 2.348 122 Q HA 0.120 4.460 4.340 0.000 0.000 0.251 122 Q C 0.321 176.168 176.000 -0.256 0.000 1.113 122 Q CA -0.162 55.523 55.803 -0.196 0.000 0.902 122 Q CB 0.755 29.372 28.738 -0.202 0.000 1.333 122 Q HN 0.495 nan 8.270 nan 0.000 0.457 123 I N 4.816 125.177 120.570 -0.348 0.000 2.235 123 I HA -0.034 4.136 4.170 0.000 0.000 0.241 123 I C 0.986 176.877 176.117 -0.376 0.000 1.085 123 I CA 0.990 61.974 61.300 -0.526 0.000 1.378 123 I CB 0.058 37.704 38.000 -0.591 0.000 1.076 123 I HN 0.657 nan 8.210 nan 0.000 0.415 124 I N -3.084 117.325 120.570 -0.269 0.000 2.934 124 I HA 0.282 4.452 4.170 0.000 0.000 0.306 124 I C 1.254 177.243 176.117 -0.215 0.000 1.110 124 I CA -0.351 60.822 61.300 -0.211 0.000 1.019 124 I CB 1.856 39.779 38.000 -0.128 0.000 1.227 124 I HN 0.169 nan 8.210 nan 0.000 0.434 125 S N 1.775 117.487 115.700 0.020 0.000 2.512 125 S HA -0.311 4.159 4.470 0.000 0.000 0.355 125 S C 1.148 175.718 174.600 -0.050 0.000 1.118 125 S CA 1.752 59.962 58.200 0.017 0.000 1.137 125 S CB -2.057 61.140 63.200 -0.005 0.000 0.619 125 S HN 1.060 nan 8.310 nan 0.000 0.560 126 S N -1.800 113.776 115.700 -0.207 0.000 2.605 126 S HA 0.234 4.704 4.470 0.000 0.000 0.217 126 S C -0.104 174.274 174.600 -0.370 0.000 0.958 126 S CA -0.702 57.311 58.200 -0.312 0.000 0.919 126 S CB -0.670 62.268 63.200 -0.436 0.000 0.780 126 S HN 0.703 nan 8.310 nan 0.000 0.507 127 W N 3.447 124.731 121.300 -0.027 0.000 2.085 127 W HA 0.405 5.065 4.660 0.000 0.000 0.392 127 W C 1.531 178.056 176.519 0.010 0.000 0.862 127 W CA -0.532 56.810 57.345 -0.005 0.000 1.542 127 W CB 0.206 29.647 29.460 -0.031 0.000 1.672 127 W HN 0.370 nan 8.180 nan 0.000 0.309 128 S N -0.221 115.570 115.700 0.152 0.000 2.371 128 S HA -0.161 4.309 4.470 0.000 0.000 0.224 128 S C 1.573 176.218 174.600 0.074 0.000 1.029 128 S CA 1.277 59.526 58.200 0.082 0.000 0.978 128 S CB -0.503 62.714 63.200 0.028 0.000 0.833 128 S HN 0.297 nan 8.310 nan 0.000 0.466 129 S N 0.322 116.081 115.700 0.099 0.000 2.583 129 S HA 0.430 4.900 4.470 0.000 0.000 0.239 129 S C -0.390 174.011 174.600 -0.332 0.000 0.966 129 S CA -0.785 57.370 58.200 -0.075 0.000 0.973 129 S CB -0.371 62.767 63.200 -0.104 0.000 0.794 129 S HN 0.647 nan 8.310 nan 0.000 0.463 130 H N 0.297 119.351 119.070 -0.028 0.000 2.946 130 H HA 0.532 5.088 4.556 0.000 0.000 0.365 130 H C -0.848 174.422 175.328 -0.096 0.000 1.197 130 H CA -0.807 55.154 56.048 -0.145 0.000 1.131 130 H CB 0.768 30.356 29.762 -0.289 0.000 1.849 130 H HN 0.004 nan 8.280 nan 0.000 0.555 131 E N 0.977 121.164 120.200 -0.021 0.000 2.152 131 E HA 0.325 4.675 4.350 0.000 0.000 0.285 131 E C -0.303 176.227 176.600 -0.117 0.000 1.043 131 E CA -0.360 55.999 56.400 -0.069 0.000 0.839 131 E CB 1.302 30.933 29.700 -0.115 0.000 1.069 131 E HN 0.694 nan 8.360 nan 0.000 0.399 132 A N 4.962 127.738 122.820 -0.073 0.000 2.640 132 A HA 0.161 4.481 4.320 0.000 0.000 0.282 132 A C 1.381 178.906 177.584 -0.098 0.000 1.357 132 A CA -0.243 51.734 52.037 -0.100 0.000 0.946 132 A CB -0.517 18.510 19.000 0.045 0.000 1.065 132 A HN 0.850 nan 8.150 nan 0.000 0.541 133 L N -1.954 119.147 121.223 -0.204 0.000 5.248 133 L HA -0.320 4.020 4.340 0.000 0.000 0.457 133 L C 1.582 178.194 176.870 -0.429 0.000 1.011 133 L CA 1.093 55.772 54.840 -0.268 0.000 0.876 133 L CB -1.465 40.428 42.059 -0.277 0.000 1.500 133 L HN 0.638 nan 8.230 nan 0.000 0.832 134 G N 1.047 109.508 108.800 -0.565 0.000 2.526 134 G HA2 0.364 4.324 3.960 0.000 0.000 0.293 134 G HA3 0.364 4.324 3.960 0.000 0.000 0.293 134 G C -0.387 174.203 174.900 -0.517 0.000 0.882 134 G CA 0.152 44.673 45.100 -0.965 0.000 1.656 134 G HN 0.024 nan 8.290 nan 0.000 0.474 135 V N 1.251 120.917 119.914 -0.413 0.000 2.969 135 V HA 0.761 4.881 4.120 0.000 0.000 0.304 135 V C -0.250 175.896 176.094 0.087 0.000 1.192 135 V CA -0.516 61.766 62.300 -0.030 0.000 0.962 135 V CB 2.436 34.231 31.823 -0.047 0.000 1.045 135 V HN 0.969 nan 8.190 nan 0.000 0.428 136 S N 1.629 117.486 115.700 0.262 0.000 2.618 136 S HA 0.475 4.945 4.470 0.000 0.000 0.277 136 S C 0.816 175.544 174.600 0.213 0.000 1.138 136 S CA 0.197 58.565 58.200 0.280 0.000 0.844 136 S CB 2.026 65.528 63.200 0.502 0.000 1.127 136 S HN 1.248 nan 8.310 nan 0.000 0.474 137 S N 1.134 116.937 115.700 0.171 0.000 2.522 137 S HA 0.135 4.605 4.470 0.000 0.000 0.227 137 S C 1.864 176.530 174.600 0.111 0.000 0.986 137 S CA 0.507 58.777 58.200 0.117 0.000 0.929 137 S CB -0.712 62.538 63.200 0.084 0.000 0.769 137 S HN 1.181 nan 8.310 nan 0.000 0.529 138 A N 0.530 123.442 122.820 0.154 0.000 2.019 138 A HA 0.052 4.372 4.320 0.000 0.000 0.219 138 A C 1.324 178.952 177.584 0.074 0.000 1.164 138 A CA 0.883 52.984 52.037 0.108 0.000 0.644 138 A CB -0.878 18.192 19.000 0.116 0.000 0.805 138 A HN 0.679 nan 8.150 nan 0.000 0.449 139 c N 1.472 120.129 118.600 0.094 0.000 2.503 139 c HA 0.390 4.960 4.570 0.000 0.000 0.356 139 c C -2.624 171.503 174.090 0.062 0.000 1.168 139 c CA -1.835 54.502 56.329 0.013 0.000 1.655 139 c CB -0.347 42.107 42.510 -0.094 0.000 1.660 139 c HN 0.375 nan 8.230 nan 0.000 0.484 140 P HA 0.054 nan 4.420 nan 0.000 0.276 140 P C -0.186 177.162 177.300 0.081 0.000 1.243 140 P CA 0.404 63.547 63.100 0.070 0.000 0.768 140 P CB 1.151 32.873 31.700 0.037 0.000 0.856 141 Y N 4.029 124.341 120.300 0.020 0.000 2.362 141 Y HA 0.069 4.619 4.550 -0.000 0.000 0.258 141 Y C 1.517 177.427 175.900 0.016 0.000 1.048 141 Y CA 1.051 59.161 58.100 0.018 0.000 1.070 141 Y CB 0.245 38.722 38.460 0.028 0.000 1.028 141 Y HN 0.266 nan 8.280 nan 0.000 0.475 142 Q N 0.321 120.327 119.800 0.344 0.000 2.553 142 Q HA 0.268 4.608 4.340 0.000 0.000 0.395 142 Q C 0.302 176.361 176.000 0.100 0.000 0.971 142 Q CA 0.300 56.196 55.803 0.156 0.000 1.090 142 Q CB 0.851 29.748 28.738 0.265 0.000 1.328 142 Q HN 0.901 nan 8.270 nan 0.000 0.413 143 G N 0.806 109.647 108.800 0.069 0.000 2.579 143 G HA2 -0.282 3.678 3.960 0.000 0.000 0.222 143 G HA3 -0.282 3.678 3.960 0.000 0.000 0.222 143 G C 0.356 175.298 174.900 0.069 0.000 1.201 143 G CA -0.428 44.704 45.100 0.054 0.000 0.710 143 G HN 0.313 nan 8.290 nan 0.000 0.516 144 K N 2.163 122.618 120.400 0.093 0.000 2.414 144 K HA 0.409 4.729 4.320 0.000 0.000 0.272 144 K C 1.142 177.805 176.600 0.104 0.000 0.993 144 K CA 0.619 56.957 56.287 0.084 0.000 0.964 144 K CB 0.757 33.303 32.500 0.077 0.000 0.925 144 K HN 0.656 nan 8.250 nan 0.000 0.487 145 S N 0.787 116.537 115.700 0.084 0.000 2.632 145 S HA 0.406 4.876 4.470 0.000 0.000 0.267 145 S C 0.208 174.877 174.600 0.115 0.000 1.276 145 S CA -0.378 57.882 58.200 0.100 0.000 0.998 145 S CB 1.767 65.019 63.200 0.087 0.000 0.953 145 S HN 0.687 nan 8.310 nan 0.000 0.547 146 S N 0.378 116.168 115.700 0.151 0.000 3.241 146 S HA 0.722 5.192 4.470 0.000 0.000 0.305 146 S C -2.041 172.727 174.600 0.280 0.000 1.234 146 S CA -0.556 57.752 58.200 0.180 0.000 1.238 146 S CB -0.025 63.280 63.200 0.175 0.000 1.504 146 S HN 1.406 nan 8.310 nan 0.000 0.508 147 F N 0.046 120.005 119.950 0.015 0.000 2.829 147 F HA 0.509 5.036 4.527 0.000 0.000 0.319 147 F C -1.762 174.018 175.800 -0.034 0.000 1.153 147 F CA -1.145 56.813 58.000 -0.069 0.000 0.912 147 F CB 0.323 39.373 39.000 0.084 0.000 1.292 147 F HN 0.672 nan 8.300 nan 0.000 0.447 148 F N 4.366 123.929 119.950 -0.645 0.000 2.604 148 F HA 0.069 4.596 4.527 0.000 0.000 0.390 148 F C 1.666 177.480 175.800 0.025 0.000 1.053 148 F CA 0.381 58.175 58.000 -0.343 0.000 1.256 148 F CB 0.287 38.959 39.000 -0.546 0.000 0.996 148 F HN 0.373 nan 8.300 nan 0.000 0.564 149 R N 1.564 122.214 120.500 0.250 0.000 2.119 149 R HA -0.048 4.292 4.340 0.000 0.000 0.222 149 R C 0.973 177.447 176.300 0.290 0.000 1.088 149 R CA 0.773 57.016 56.100 0.238 0.000 0.984 149 R CB -0.098 30.306 30.300 0.175 0.000 0.884 149 R HN 0.586 nan 8.270 nan 0.000 0.447 150 N N 0.242 119.089 118.700 0.245 0.000 2.314 150 N HA 0.042 4.783 4.740 0.000 0.000 0.200 150 N C -0.404 175.242 175.510 0.227 0.000 1.135 150 N CA 0.218 53.443 53.050 0.291 0.000 0.835 150 N CB 1.028 39.596 38.487 0.136 0.000 0.989 150 N HN -0.076 nan 8.380 nan 0.000 0.478 151 V N 0.028 120.084 119.914 0.236 0.000 3.120 151 V HA 0.392 4.512 4.120 0.000 0.000 0.303 151 V C -1.369 174.898 176.094 0.289 0.000 1.238 151 V CA -0.736 61.691 62.300 0.212 0.000 1.008 151 V CB 2.893 34.840 31.823 0.208 0.000 1.064 151 V HN -0.283 nan 8.190 nan 0.000 0.434 152 V N 3.379 123.375 119.914 0.137 0.000 2.540 152 V HA 0.447 4.567 4.120 0.000 0.000 0.302 152 V C -1.167 174.909 176.094 -0.030 0.000 1.035 152 V CA -0.597 61.739 62.300 0.061 0.000 0.873 152 V CB 1.942 33.704 31.823 -0.103 0.000 0.992 152 V HN 0.875 nan 8.190 nan 0.000 0.428 153 W N 7.155 128.262 121.300 -0.321 0.000 2.295 153 W HA 0.595 5.255 4.660 0.000 0.000 0.333 153 W C -0.849 175.452 176.519 -0.363 0.000 0.990 153 W CA -1.621 55.452 57.345 -0.453 0.000 1.453 153 W CB 0.324 29.243 29.460 -0.903 0.000 1.263 153 W HN 0.438 nan 8.180 nan 0.000 0.380 154 L N 6.956 128.151 121.223 -0.046 0.000 2.397 154 L HA 0.300 4.641 4.340 0.000 0.000 0.271 154 L C 0.018 176.909 176.870 0.034 0.000 1.148 154 L CA -0.549 54.180 54.840 -0.185 0.000 0.825 154 L CB 0.449 42.261 42.059 -0.412 0.000 1.117 154 L HN 0.134 nan 8.230 nan 0.000 0.456 155 I N 2.187 122.708 120.570 -0.082 0.000 2.846 155 I HA 0.254 4.424 4.170 0.000 0.000 0.307 155 I C -0.153 176.006 176.117 0.070 0.000 1.053 155 I CA -0.786 60.480 61.300 -0.056 0.000 1.050 155 I CB 1.998 39.796 38.000 -0.337 0.000 1.239 155 I HN 0.499 nan 8.210 nan 0.000 0.439 156 K N 3.822 124.314 120.400 0.153 0.000 2.485 156 K HA 0.150 4.470 4.320 0.000 0.000 0.277 156 K C -0.534 176.047 176.600 -0.031 0.000 0.990 156 K CA -0.136 56.227 56.287 0.126 0.000 0.994 156 K CB 0.829 33.416 32.500 0.145 0.000 0.906 156 K HN 0.467 nan 8.250 nan 0.000 0.488 157 K N 2.353 122.702 120.400 -0.084 0.000 2.203 157 K HA 0.105 4.425 4.320 0.000 0.000 0.251 157 K C -0.286 176.270 176.600 -0.073 0.000 0.944 157 K CA -0.537 55.695 56.287 -0.092 0.000 0.829 157 K CB 0.930 33.356 32.500 -0.123 0.000 1.125 157 K HN 0.877 nan 8.250 nan 0.000 0.430 158 N N 0.116 118.781 118.700 -0.058 0.000 1.127 158 N HA -0.279 4.461 4.740 0.000 0.000 0.124 158 N C -0.641 174.850 175.510 -0.032 0.000 0.690 158 N CA 1.995 55.020 53.050 -0.042 0.000 0.874 158 N CB -0.858 37.605 38.487 -0.039 0.000 1.192 158 N HN 0.493 nan 8.380 nan 0.000 0.573 159 S N 0.046 115.735 115.700 -0.019 0.000 2.383 159 S HA 0.500 4.970 4.470 0.000 0.000 0.227 159 S C -1.071 173.540 174.600 0.018 0.000 1.261 159 S CA -0.291 57.908 58.200 -0.002 0.000 1.262 159 S CB 0.268 63.467 63.200 -0.002 0.000 0.992 159 S HN 0.490 nan 8.310 nan 0.000 0.491 160 T N 0.480 115.045 114.554 0.019 0.000 2.923 160 T HA 0.449 4.799 4.350 0.000 0.000 0.311 160 T C -1.460 173.281 174.700 0.068 0.000 1.183 160 T CA -0.537 61.584 62.100 0.035 0.000 1.020 160 T CB 1.543 70.399 68.868 -0.020 0.000 1.165 160 T HN 0.261 nan 8.240 nan 0.000 0.482 161 Y N 2.394 122.689 120.300 -0.009 0.000 2.609 161 Y HA 0.405 4.955 4.550 -0.000 0.000 0.350 161 Y C -2.834 173.111 175.900 0.075 0.000 1.050 161 Y CA -2.185 55.937 58.100 0.037 0.000 1.290 161 Y CB 1.200 39.755 38.460 0.159 0.000 1.094 161 Y HN 0.431 nan 8.280 nan 0.000 0.583 162 P HA 0.076 nan 4.420 nan 0.000 0.270 162 P C -0.536 176.966 177.300 0.338 0.000 1.223 162 P CA 0.060 63.245 63.100 0.142 0.000 0.785 162 P CB 0.682 32.387 31.700 0.009 0.000 0.923 163 T N 2.308 117.006 114.554 0.240 0.000 2.817 163 T HA 0.193 4.543 4.350 0.000 0.000 0.295 163 T C 0.696 175.516 174.700 0.201 0.000 0.958 163 T CA -0.050 62.176 62.100 0.210 0.000 1.157 163 T CB -0.578 68.382 68.868 0.154 0.000 0.898 163 T HN 0.185 nan 8.240 nan 0.000 0.536 164 I N 3.886 124.565 120.570 0.180 0.000 2.452 164 I HA 0.157 4.327 4.170 0.000 0.000 0.287 164 I C 0.725 176.911 176.117 0.115 0.000 1.079 164 I CA 0.200 61.593 61.300 0.155 0.000 1.387 164 I CB 0.374 38.452 38.000 0.130 0.000 1.404 164 I HN 0.401 nan 8.210 nan 0.000 0.522 165 K N 6.948 127.423 120.400 0.124 0.000 2.450 165 K HA 0.684 5.004 4.320 0.000 0.000 0.257 165 K C -0.758 175.903 176.600 0.101 0.000 0.953 165 K CA -0.816 55.528 56.287 0.094 0.000 0.844 165 K CB 2.015 34.558 32.500 0.071 0.000 1.103 165 K HN 0.442 nan 8.250 nan 0.000 0.429 166 R N 1.289 121.867 120.500 0.129 0.000 2.579 166 R HA 0.329 4.669 4.340 0.000 0.000 0.260 166 R C -1.654 174.765 176.300 0.198 0.000 1.103 166 R CA -0.337 55.852 56.100 0.147 0.000 0.942 166 R CB 1.599 32.008 30.300 0.182 0.000 1.251 166 R HN 0.797 nan 8.270 nan 0.000 0.450 167 S N 1.897 117.685 115.700 0.146 0.000 2.618 167 S HA 0.581 5.051 4.470 0.000 0.000 0.277 167 S C -1.777 172.936 174.600 0.190 0.000 1.138 167 S CA -0.805 57.480 58.200 0.141 0.000 0.844 167 S CB 1.800 65.014 63.200 0.023 0.000 1.127 167 S HN 0.566 nan 8.310 nan 0.000 0.474 168 Y N 1.137 121.466 120.300 0.048 0.000 2.386 168 Y HA 0.597 5.147 4.550 0.000 0.000 0.334 168 Y C -1.111 174.798 175.900 0.016 0.000 1.002 168 Y CA -0.700 57.425 58.100 0.041 0.000 1.068 168 Y CB 1.556 40.069 38.460 0.088 0.000 1.203 168 Y HN 0.899 nan 8.280 nan 0.000 0.443 169 N N 4.031 122.297 118.700 -0.724 0.000 2.422 169 N HA 0.124 4.864 4.740 0.000 0.000 0.264 169 N C -0.912 174.035 175.510 -0.938 0.000 1.063 169 N CA -0.310 52.387 53.050 -0.588 0.000 0.959 169 N CB 0.390 38.664 38.487 -0.355 0.000 1.087 169 N HN 0.590 nan 8.380 nan 0.000 0.483 170 N N 1.683 120.114 118.700 -0.448 0.000 2.406 170 N HA -0.025 4.715 4.740 0.000 0.000 0.269 170 N C 0.217 175.653 175.510 -0.124 0.000 1.210 170 N CA 0.091 53.040 53.050 -0.168 0.000 0.966 170 N CB 0.144 38.661 38.487 0.050 0.000 1.293 170 N HN 0.579 nan 8.380 nan 0.000 0.491 171 T N -0.944 113.537 114.554 -0.122 0.000 3.086 171 T HA 0.181 4.531 4.350 0.000 0.000 0.250 171 T C 0.552 175.249 174.700 -0.005 0.000 1.074 171 T CA -0.435 61.627 62.100 -0.065 0.000 0.988 171 T CB -0.192 68.633 68.868 -0.071 0.000 0.988 171 T HN 0.284 nan 8.240 nan 0.000 0.530 172 N N 1.671 120.391 118.700 0.033 0.000 2.347 172 N HA 0.148 4.888 4.740 0.000 0.000 0.253 172 N C 0.774 176.300 175.510 0.026 0.000 1.274 172 N CA -0.385 52.690 53.050 0.041 0.000 0.941 172 N CB 1.003 39.534 38.487 0.074 0.000 1.200 172 N HN 0.187 nan 8.380 nan 0.000 0.514 173 Q N -0.221 119.589 119.800 0.016 0.000 2.354 173 Q HA -0.003 4.337 4.340 0.000 0.000 0.203 173 Q C -0.509 175.503 176.000 0.020 0.000 0.933 173 Q CA 0.801 56.610 55.803 0.009 0.000 0.901 173 Q CB 0.325 29.059 28.738 -0.007 0.000 1.007 173 Q HN 0.491 nan 8.270 nan 0.000 0.495 174 E N 1.138 121.356 120.200 0.030 0.000 2.313 174 E HA 0.104 4.454 4.350 0.000 0.000 0.272 174 E C -0.968 175.678 176.600 0.077 0.000 1.038 174 E CA -0.384 56.044 56.400 0.045 0.000 0.863 174 E CB 0.770 30.501 29.700 0.051 0.000 1.060 174 E HN 0.041 nan 8.360 nan 0.000 0.402 175 D N 0.910 121.363 120.400 0.088 0.000 2.548 175 D HA 0.143 4.783 4.640 0.000 0.000 0.231 175 D C -0.585 175.801 176.300 0.143 0.000 1.142 175 D CA 0.417 54.487 54.000 0.118 0.000 0.866 175 D CB 0.211 41.087 40.800 0.126 0.000 1.190 175 D HN 0.277 nan 8.370 nan 0.000 0.469 176 L N 0.439 121.766 121.223 0.173 0.000 2.410 176 L HA 0.565 4.905 4.340 0.000 0.000 0.270 176 L C -1.320 175.700 176.870 0.249 0.000 0.983 176 L CA -1.222 53.734 54.840 0.193 0.000 0.822 176 L CB 1.528 43.695 42.059 0.179 0.000 1.285 176 L HN 0.193 nan 8.230 nan 0.000 0.409 177 L N 4.889 126.274 121.223 0.271 0.000 2.276 177 L HA 0.786 5.126 4.340 0.000 0.000 0.286 177 L C -0.953 176.145 176.870 0.380 0.000 1.061 177 L CA 0.105 55.158 54.840 0.355 0.000 0.807 177 L CB 1.370 43.623 42.059 0.323 0.000 1.177 177 L HN 0.574 nan 8.230 nan 0.000 0.429 178 V N 6.206 126.402 119.914 0.471 0.000 2.680 178 V HA 0.550 4.670 4.120 0.000 0.000 0.309 178 V C -0.200 176.302 176.094 0.680 0.000 1.052 178 V CA -0.622 61.992 62.300 0.524 0.000 0.908 178 V CB 1.750 33.907 31.823 0.557 0.000 1.001 178 V HN 0.680 nan 8.190 nan 0.000 0.431 179 L N 3.934 125.508 121.223 0.585 0.000 2.381 179 L HA 0.794 5.134 4.340 0.000 0.000 0.268 179 L C -0.932 176.298 176.870 0.600 0.000 0.997 179 L CA -0.336 54.753 54.840 0.416 0.000 0.818 179 L CB 2.045 44.222 42.059 0.198 0.000 1.310 179 L HN 0.921 nan 8.230 nan 0.000 0.416 180 W N 1.420 122.928 121.300 0.347 0.000 2.988 180 W HA 0.905 5.565 4.660 -0.000 0.000 0.355 180 W C -0.717 176.038 176.519 0.393 0.000 1.233 180 W CA -0.933 56.604 57.345 0.322 0.000 1.176 180 W CB 1.260 30.965 29.460 0.408 0.000 1.477 180 W HN 0.606 nan 8.180 nan 0.000 0.582 181 G N 0.652 109.676 108.800 0.373 0.000 2.708 181 G HA2 0.715 4.676 3.960 0.000 0.000 0.289 181 G HA3 0.715 4.676 3.960 0.000 0.000 0.289 181 G C -1.959 172.974 174.900 0.056 0.000 1.416 181 G CA -1.125 43.974 45.100 -0.000 0.000 0.829 181 G HN 0.506 nan 8.290 nan 0.000 0.480 182 I N 0.184 120.683 120.570 -0.118 0.000 2.648 182 I HA 0.399 4.569 4.170 0.000 0.000 0.304 182 I C -0.263 175.663 176.117 -0.320 0.000 1.009 182 I CA -1.060 60.118 61.300 -0.202 0.000 1.114 182 I CB 1.665 39.458 38.000 -0.346 0.000 1.293 182 I HN 0.575 nan 8.210 nan 0.000 0.449 183 H N 5.116 123.962 119.070 -0.373 0.000 2.519 183 H HA 0.316 4.872 4.556 0.000 0.000 0.316 183 H C -0.917 174.274 175.328 -0.229 0.000 1.065 183 H CA -0.501 55.370 56.048 -0.296 0.000 1.264 183 H CB 0.758 30.401 29.762 -0.198 0.000 1.413 183 H HN 0.490 nan 8.280 nan 0.000 0.465 184 H N 7.216 126.054 119.070 -0.386 0.000 2.818 184 H HA 0.162 4.718 4.556 0.000 0.000 0.269 184 H C -2.179 172.866 175.328 -0.470 0.000 1.277 184 H CA -1.786 54.080 56.048 -0.302 0.000 1.290 184 H CB 0.694 30.375 29.762 -0.137 0.000 1.479 184 H HN 0.550 nan 8.280 nan 0.000 0.507 185 P HA -0.072 nan 4.420 nan 0.000 0.271 185 P C 0.851 178.167 177.300 0.026 0.000 1.238 185 P CA -0.038 62.998 63.100 -0.108 0.000 0.794 185 P CB 1.498 33.294 31.700 0.159 0.000 0.959 186 N N 0.253 119.008 118.700 0.091 0.000 2.300 186 N HA -0.124 4.616 4.740 0.000 0.000 0.179 186 N C -0.130 175.419 175.510 0.064 0.000 1.016 186 N CA 1.062 54.156 53.050 0.074 0.000 0.876 186 N CB 0.082 38.621 38.487 0.087 0.000 0.979 186 N HN 0.555 nan 8.380 nan 0.000 0.432 187 D N -3.211 117.237 120.400 0.079 0.000 2.665 187 D HA 0.395 5.035 4.640 0.000 0.000 0.287 187 D C 0.224 176.568 176.300 0.073 0.000 1.266 187 D CA -0.299 53.740 54.000 0.065 0.000 0.830 187 D CB 0.478 41.311 40.800 0.055 0.000 1.356 187 D HN -0.027 nan 8.370 nan 0.000 0.437 188 A N 0.295 123.151 122.820 0.059 0.000 1.908 188 A HA 0.113 4.433 4.320 0.000 0.000 0.218 188 A C 2.183 179.804 177.584 0.061 0.000 1.181 188 A CA 2.696 54.769 52.037 0.060 0.000 0.627 188 A CB -1.414 17.613 19.000 0.046 0.000 0.818 188 A HN 0.795 nan 8.150 nan 0.000 0.445 189 A N -0.467 122.384 122.820 0.051 0.000 1.865 189 A HA -0.224 4.096 4.320 0.000 0.000 0.217 189 A C 2.018 179.629 177.584 0.044 0.000 1.191 189 A CA 1.855 53.916 52.037 0.041 0.000 0.623 189 A CB -0.705 18.314 19.000 0.033 0.000 0.826 189 A HN 0.639 nan 8.150 nan 0.000 0.444 190 E N -0.980 119.258 120.200 0.064 0.000 2.171 190 E HA -0.268 4.082 4.350 0.000 0.000 0.197 190 E C 2.239 178.890 176.600 0.085 0.000 0.997 190 E CA 1.271 57.719 56.400 0.080 0.000 0.810 190 E CB -0.075 29.706 29.700 0.136 0.000 0.738 190 E HN 0.574 nan 8.360 nan 0.000 0.467 191 Q N -0.142 119.734 119.800 0.126 0.000 1.975 191 Q HA -0.141 4.199 4.340 0.000 0.000 0.205 191 Q C 2.300 178.372 176.000 0.119 0.000 0.990 191 Q CA 2.066 57.987 55.803 0.197 0.000 0.845 191 Q CB -0.653 28.188 28.738 0.170 0.000 0.913 191 Q HN 0.299 nan 8.270 nan 0.000 0.420 192 T N 1.391 115.986 114.554 0.069 0.000 2.720 192 T HA -0.148 4.202 4.350 0.000 0.000 0.268 192 T C 1.803 176.494 174.700 -0.016 0.000 1.037 192 T CA 1.451 63.575 62.100 0.039 0.000 1.144 192 T CB -0.107 68.780 68.868 0.033 0.000 0.864 192 T HN 0.254 nan 8.240 nan 0.000 0.444 193 K N 0.567 120.941 120.400 -0.043 0.000 2.032 193 K HA -0.068 4.253 4.320 0.000 0.000 0.209 193 K C 2.130 178.613 176.600 -0.194 0.000 1.048 193 K CA 1.273 57.505 56.287 -0.091 0.000 0.927 193 K CB -0.223 32.232 32.500 -0.075 0.000 0.712 193 K HN 0.339 nan 8.250 nan 0.000 0.441 194 L N -0.758 120.245 121.223 -0.367 0.000 2.202 194 L HA 0.018 4.358 4.340 0.000 0.000 0.205 194 L C 0.290 176.747 176.870 -0.689 0.000 1.083 194 L CA 0.308 54.707 54.840 -0.735 0.000 0.790 194 L CB 0.043 41.340 42.059 -1.268 0.000 0.942 194 L HN 0.080 nan 8.230 nan 0.000 0.452 195 Y N -2.090 118.230 120.300 0.034 0.000 2.477 195 Y HA 0.288 4.839 4.550 0.000 0.000 0.347 195 Y C 0.761 176.668 175.900 0.011 0.000 0.981 195 Y CA -0.987 57.117 58.100 0.007 0.000 1.033 195 Y CB 1.188 39.528 38.460 -0.200 0.000 1.245 195 Y HN -0.227 nan 8.280 nan 0.000 0.455 196 Q N 1.175 121.079 119.800 0.173 0.000 2.123 196 Q HA -0.032 4.308 4.340 0.000 0.000 0.199 196 Q C -0.533 175.519 176.000 0.087 0.000 0.966 196 Q CA 0.901 56.767 55.803 0.104 0.000 0.845 196 Q CB -0.173 28.623 28.738 0.097 0.000 0.907 196 Q HN 0.786 nan 8.270 nan 0.000 0.439 197 N N 1.674 120.419 118.700 0.076 0.000 2.514 197 N HA 0.047 4.787 4.740 0.000 0.000 0.277 197 N C -2.062 173.474 175.510 0.043 0.000 1.126 197 N CA -1.047 52.031 53.050 0.046 0.000 0.978 197 N CB 0.824 39.322 38.487 0.019 0.000 1.106 197 N HN -0.081 nan 8.380 nan 0.000 0.461 198 P HA -0.049 nan 4.420 nan 0.000 0.215 198 P C -0.225 177.096 177.300 0.036 0.000 1.157 198 P CA 1.048 64.176 63.100 0.047 0.000 0.856 198 P CB 0.217 31.942 31.700 0.041 0.000 0.786 199 T N 0.121 114.694 114.554 0.033 0.000 2.799 199 T HA 0.517 4.867 4.350 0.000 0.000 0.286 199 T C -0.069 174.651 174.700 0.033 0.000 0.973 199 T CA -0.052 62.070 62.100 0.037 0.000 1.035 199 T CB 1.098 69.994 68.868 0.046 0.000 0.932 199 T HN -0.154 nan 8.240 nan 0.000 0.469 200 T N 2.092 116.663 114.554 0.027 0.000 2.868 200 T HA 0.671 5.021 4.350 0.000 0.000 0.306 200 T C -1.868 172.863 174.700 0.053 0.000 1.224 200 T CA -0.772 61.307 62.100 -0.035 0.000 1.012 200 T CB 1.160 69.919 68.868 -0.182 0.000 1.221 200 T HN 0.667 nan 8.240 nan 0.000 0.499 201 Y N -0.087 120.138 120.300 -0.126 0.000 2.581 201 Y HA 0.851 5.401 4.550 0.000 0.000 0.337 201 Y C -1.934 173.872 175.900 -0.155 0.000 1.108 201 Y CA -1.455 56.573 58.100 -0.120 0.000 1.033 201 Y CB 0.663 39.067 38.460 -0.093 0.000 1.318 201 Y HN 0.434 nan 8.280 nan 0.000 0.459 202 I N 2.838 123.349 120.570 -0.097 0.000 2.474 202 I HA 0.632 4.802 4.170 0.000 0.000 0.294 202 I C -0.570 175.549 176.117 0.003 0.000 1.005 202 I CA -0.450 60.742 61.300 -0.180 0.000 1.113 202 I CB 2.305 40.183 38.000 -0.204 0.000 1.289 202 I HN 0.749 nan 8.210 nan 0.000 0.436 203 S N 5.532 121.230 115.700 -0.003 0.000 2.594 203 S HA 0.869 5.339 4.470 0.000 0.000 0.296 203 S C -1.016 173.478 174.600 -0.178 0.000 1.124 203 S CA -0.629 57.544 58.200 -0.045 0.000 1.011 203 S CB 1.526 64.734 63.200 0.013 0.000 1.016 203 S HN 0.284 nan 8.310 nan 0.000 0.485 204 V N 2.343 122.106 119.914 -0.252 0.000 2.540 204 V HA 0.901 5.021 4.120 0.000 0.000 0.302 204 V C 0.596 176.484 176.094 -0.344 0.000 1.035 204 V CA -0.289 61.732 62.300 -0.466 0.000 0.873 204 V CB 1.578 32.995 31.823 -0.676 0.000 0.992 204 V HN 1.200 nan 8.190 nan 0.000 0.428 205 G N 1.797 110.377 108.800 -0.367 0.000 2.571 205 G HA2 0.706 4.666 3.960 0.000 0.000 0.304 205 G HA3 0.706 4.666 3.960 0.000 0.000 0.304 205 G C -0.825 173.937 174.900 -0.230 0.000 1.314 205 G CA -0.304 44.655 45.100 -0.234 0.000 0.975 205 G HN 0.607 nan 8.290 nan 0.000 0.485 206 T N -0.588 113.878 114.554 -0.147 0.000 2.633 206 T HA 0.440 4.790 4.350 0.000 0.000 0.262 206 T C 1.709 176.369 174.700 -0.067 0.000 0.920 206 T CA 0.331 62.369 62.100 -0.104 0.000 1.062 206 T CB 1.087 69.915 68.868 -0.066 0.000 1.390 206 T HN 0.782 nan 8.240 nan 0.000 0.549 207 S N -0.721 114.955 115.700 -0.040 0.000 2.650 207 S HA 0.132 4.602 4.470 0.000 0.000 0.219 207 S C 1.027 175.616 174.600 -0.018 0.000 0.960 207 S CA 0.631 58.814 58.200 -0.027 0.000 0.925 207 S CB -0.153 63.037 63.200 -0.016 0.000 0.775 207 S HN 0.553 nan 8.310 nan 0.000 0.525 208 T N 0.300 114.844 114.554 -0.017 0.000 3.507 208 T HA 0.339 4.689 4.350 0.000 0.000 0.280 208 T C -0.297 174.396 174.700 -0.013 0.000 0.976 208 T CA -0.336 61.761 62.100 -0.005 0.000 1.096 208 T CB -0.175 68.702 68.868 0.014 0.000 1.168 208 T HN 0.268 nan 8.240 nan 0.000 0.463 209 L N 3.597 124.808 121.223 -0.020 0.000 2.380 209 L HA 0.605 4.945 4.340 0.000 0.000 0.273 209 L C -0.374 176.465 176.870 -0.052 0.000 1.138 209 L CA 0.094 54.921 54.840 -0.022 0.000 0.832 209 L CB 0.595 42.642 42.059 -0.020 0.000 1.124 209 L HN 0.219 nan 8.230 nan 0.000 0.454 210 N N 3.396 122.070 118.700 -0.043 0.000 2.722 210 N HA 0.213 4.953 4.740 0.000 0.000 0.242 210 N C -1.431 174.048 175.510 -0.052 0.000 1.398 210 N CA -0.520 52.495 53.050 -0.058 0.000 0.755 210 N CB 0.572 39.031 38.487 -0.047 0.000 1.268 210 N HN 0.744 nan 8.380 nan 0.000 0.522 211 Q N 1.036 120.797 119.800 -0.066 0.000 2.348 211 Q HA 0.559 4.899 4.340 0.000 0.000 0.271 211 Q C -1.163 174.791 176.000 -0.076 0.000 1.067 211 Q CA -0.895 54.872 55.803 -0.060 0.000 0.839 211 Q CB 2.136 30.849 28.738 -0.042 0.000 1.354 211 Q HN 0.283 nan 8.270 nan 0.000 0.447 212 R N 3.664 124.125 120.500 -0.065 0.000 2.507 212 R HA 0.395 4.735 4.340 0.000 0.000 0.298 212 R C -1.342 174.934 176.300 -0.040 0.000 1.087 212 R CA -0.375 55.698 56.100 -0.045 0.000 0.917 212 R CB 0.920 31.190 30.300 -0.050 0.000 1.173 212 R HN 0.769 nan 8.270 nan 0.000 0.472 213 L N 3.568 124.760 121.223 -0.050 0.000 2.399 213 L HA 0.646 4.986 4.340 0.000 0.000 0.265 213 L C -0.357 176.519 176.870 0.010 0.000 1.089 213 L CA -1.105 53.706 54.840 -0.048 0.000 0.802 213 L CB 1.782 43.765 42.059 -0.127 0.000 1.180 213 L HN 0.247 nan 8.230 nan 0.000 0.454 214 V N 1.491 121.425 119.914 0.034 0.000 2.668 214 V HA 0.315 4.435 4.120 0.000 0.000 0.304 214 V C -2.250 173.887 176.094 0.071 0.000 1.071 214 V CA -1.315 61.012 62.300 0.045 0.000 0.894 214 V CB 2.190 34.045 31.823 0.053 0.000 1.008 214 V HN 0.641 nan 8.190 nan 0.000 0.425 215 P HA 0.304 nan 4.420 nan 0.000 0.271 215 P C -0.768 176.656 177.300 0.207 0.000 1.216 215 P CA -0.363 62.785 63.100 0.080 0.000 0.776 215 P CB 0.866 32.536 31.700 -0.050 0.000 0.881 216 R N 2.475 123.225 120.500 0.416 0.000 2.239 216 R HA 0.421 4.761 4.340 0.000 0.000 0.332 216 R C -0.257 176.086 176.300 0.072 0.000 0.988 216 R CA -0.712 55.465 56.100 0.128 0.000 0.859 216 R CB 0.074 30.337 30.300 -0.061 0.000 1.148 216 R HN 0.429 nan 8.270 nan 0.000 0.482 217 I N 2.695 123.298 120.570 0.054 0.000 2.371 217 I HA 0.427 4.597 4.170 0.000 0.000 0.290 217 I C -0.210 175.919 176.117 0.019 0.000 1.028 217 I CA 0.567 61.892 61.300 0.041 0.000 1.345 217 I CB 1.650 39.679 38.000 0.048 0.000 1.407 217 I HN 0.688 nan 8.210 nan 0.000 0.501 218 A N 3.509 126.338 122.820 0.014 0.000 2.573 218 A HA 0.502 4.822 4.320 0.000 0.000 0.299 218 A C -0.445 177.145 177.584 0.011 0.000 1.060 218 A CA -0.766 51.275 52.037 0.006 0.000 0.736 218 A CB 0.482 19.474 19.000 -0.013 0.000 1.280 218 A HN 0.492 nan 8.150 nan 0.000 0.401 219 T N 2.727 117.289 114.554 0.013 0.000 2.831 219 T HA 0.344 4.694 4.350 0.000 0.000 0.291 219 T C 0.434 175.138 174.700 0.006 0.000 0.981 219 T CA 0.830 62.938 62.100 0.014 0.000 1.174 219 T CB -0.302 68.573 68.868 0.013 0.000 0.929 219 T HN 0.634 nan 8.240 nan 0.000 0.532 220 R N 1.247 121.751 120.500 0.007 0.000 2.905 220 R HA 0.598 4.938 4.340 0.000 0.000 0.260 220 R C -0.238 176.063 176.300 0.002 0.000 1.086 220 R CA -0.965 55.135 56.100 0.000 0.000 0.978 220 R CB 1.389 31.687 30.300 -0.004 0.000 1.215 220 R HN 0.687 nan 8.270 nan 0.000 0.480 221 S N 0.406 116.105 115.700 -0.003 0.000 2.586 221 S HA 0.330 4.800 4.470 0.000 0.000 0.274 221 S C -0.207 174.388 174.600 -0.008 0.000 1.281 221 S CA -0.951 57.247 58.200 -0.003 0.000 1.035 221 S CB 1.062 64.260 63.200 -0.004 0.000 0.962 221 S HN 0.322 nan 8.310 nan 0.000 0.512 222 K N 0.920 121.316 120.400 -0.006 0.000 2.382 222 K HA 0.394 4.714 4.320 0.000 0.000 0.275 222 K C -1.059 175.525 176.600 -0.026 0.000 1.009 222 K CA -0.263 56.016 56.287 -0.014 0.000 0.970 222 K CB 0.656 33.153 32.500 -0.004 0.000 0.934 222 K HN 0.437 nan 8.250 nan 0.000 0.479 223 V N 3.960 123.844 119.914 -0.050 0.000 2.612 223 V HA 0.060 4.180 4.120 0.000 0.000 0.301 223 V C -0.536 175.514 176.094 -0.073 0.000 1.059 223 V CA -1.045 61.223 62.300 -0.053 0.000 0.886 223 V CB 1.509 33.300 31.823 -0.054 0.000 1.007 223 V HN 0.901 nan 8.190 nan 0.000 0.426 224 N N 3.771 122.444 118.700 -0.044 0.000 2.716 224 N HA -0.229 4.511 4.740 0.000 0.000 0.250 224 N C 1.181 176.670 175.510 -0.035 0.000 1.033 224 N CA 1.479 54.507 53.050 -0.036 0.000 0.727 224 N CB -1.022 37.441 38.487 -0.039 0.000 0.950 224 N HN 1.662 nan 8.380 nan 0.000 0.541 225 G N -1.567 107.218 108.800 -0.025 0.000 2.155 225 G HA2 -0.332 3.628 3.960 0.000 0.000 0.257 225 G HA3 -0.332 3.628 3.960 0.000 0.000 0.257 225 G C -0.255 174.640 174.900 -0.009 0.000 0.983 225 G CA 0.557 45.653 45.100 -0.006 0.000 0.676 225 G HN 0.481 nan 8.290 nan 0.000 0.528 226 Q N -0.081 119.682 119.800 -0.062 0.000 2.333 226 Q HA 0.625 4.965 4.340 0.000 0.000 0.267 226 Q C 0.854 176.817 176.000 -0.061 0.000 1.012 226 Q CA 0.096 55.851 55.803 -0.080 0.000 0.824 226 Q CB 1.680 30.224 28.738 -0.325 0.000 1.290 226 Q HN 0.565 nan 8.270 nan 0.000 0.449 227 S N -0.138 115.570 115.700 0.013 0.000 2.539 227 S HA 0.230 4.700 4.470 0.000 0.000 0.221 227 S C 0.785 175.415 174.600 0.049 0.000 0.987 227 S CA 0.019 58.230 58.200 0.018 0.000 0.929 227 S CB 0.311 63.529 63.200 0.031 0.000 0.832 227 S HN 0.576 nan 8.310 nan 0.000 0.492 228 G N 1.272 110.142 108.800 0.118 0.000 2.616 228 G HA2 0.610 4.570 3.960 0.000 0.000 0.268 228 G HA3 0.610 4.570 3.960 0.000 0.000 0.268 228 G C -0.526 174.479 174.900 0.175 0.000 1.213 228 G CA -0.700 44.517 45.100 0.196 0.000 0.926 228 G HN 0.283 nan 8.290 nan 0.000 0.523 229 R N -0.903 119.727 120.500 0.217 0.000 2.740 229 R HA 0.469 4.809 4.340 0.000 0.000 0.273 229 R C -1.326 175.164 176.300 0.315 0.000 0.998 229 R CA -1.092 55.160 56.100 0.253 0.000 0.900 229 R CB 1.968 32.351 30.300 0.139 0.000 1.223 229 R HN 0.445 nan 8.270 nan 0.000 0.466 230 M N 1.326 121.103 119.600 0.294 0.000 2.227 230 M HA 0.331 4.811 4.480 0.000 0.000 0.335 230 M C -0.567 175.609 176.300 -0.207 0.000 1.053 230 M CA -0.365 54.940 55.300 0.008 0.000 0.973 230 M CB 1.411 34.117 32.600 0.178 0.000 1.623 230 M HN 0.441 nan 8.290 nan 0.000 0.434 231 E N 3.201 123.171 120.200 -0.383 0.000 2.176 231 E HA 0.538 4.888 4.350 0.000 0.000 0.267 231 E C -1.602 174.601 176.600 -0.662 0.000 0.893 231 E CA -0.311 55.889 56.400 -0.333 0.000 0.761 231 E CB 1.135 30.876 29.700 0.068 0.000 1.133 231 E HN 0.535 nan 8.360 nan 0.000 0.409 232 F N 3.124 122.770 119.950 -0.508 0.000 2.541 232 F HA 0.621 5.148 4.527 0.000 0.000 0.331 232 F C -0.378 174.722 175.800 -1.167 0.000 1.057 232 F CA -0.576 57.011 58.000 -0.688 0.000 0.975 232 F CB 1.174 39.635 39.000 -0.899 0.000 1.246 232 F HN 0.383 nan 8.300 nan 0.000 0.484 233 F N 0.408 119.959 119.950 -0.665 0.000 2.645 233 F HA 0.513 5.040 4.527 0.000 0.000 0.310 233 F C -1.153 174.037 175.800 -1.016 0.000 1.102 233 F CA -1.345 56.154 58.000 -0.836 0.000 0.952 233 F CB 1.965 40.344 39.000 -1.034 0.000 1.326 233 F HN 0.500 nan 8.300 nan 0.000 0.456 234 W N -0.023 120.925 121.300 -0.586 0.000 3.075 234 W HA 0.818 5.478 4.660 -0.000 0.000 0.334 234 W C -2.015 174.602 176.519 0.163 0.000 1.243 234 W CA -1.120 56.082 57.345 -0.239 0.000 1.170 234 W CB 1.201 30.663 29.460 0.004 0.000 1.452 234 W HN 0.633 nan 8.180 nan 0.000 0.572 235 T N -0.031 114.908 114.554 0.642 0.000 2.802 235 T HA 0.513 4.863 4.350 0.000 0.000 0.311 235 T C -1.113 173.920 174.700 0.555 0.000 1.405 235 T CA -0.844 61.531 62.100 0.457 0.000 1.016 235 T CB 2.213 71.282 68.868 0.336 0.000 1.352 235 T HN 0.333 nan 8.240 nan 0.000 0.498 236 I N 1.727 122.556 120.570 0.431 0.000 2.312 236 I HA 0.366 4.536 4.170 0.000 0.000 0.291 236 I C -0.495 175.770 176.117 0.247 0.000 1.031 236 I CA -0.627 60.880 61.300 0.345 0.000 1.293 236 I CB 0.938 39.124 38.000 0.311 0.000 1.403 236 I HN 0.417 nan 8.210 nan 0.000 0.484 237 L N 7.691 129.055 121.223 0.235 0.000 2.278 237 L HA 0.385 4.725 4.340 0.000 0.000 0.287 237 L C 0.163 177.116 176.870 0.137 0.000 1.072 237 L CA -0.320 54.623 54.840 0.173 0.000 0.819 237 L CB 0.196 42.371 42.059 0.193 0.000 1.176 237 L HN 0.374 nan 8.230 nan 0.000 0.435 238 K N 6.341 126.800 120.400 0.098 0.000 2.319 238 K HA 0.206 4.526 4.320 0.000 0.000 0.265 238 K C -1.711 174.924 176.600 0.059 0.000 1.000 238 K CA -1.033 55.300 56.287 0.077 0.000 0.943 238 K CB 0.507 33.040 32.500 0.057 0.000 0.950 238 K HN 0.356 nan 8.250 nan 0.000 0.485 239 P HA -0.251 nan 4.420 nan 0.000 0.210 239 P C 0.224 177.530 177.300 0.010 0.000 1.151 239 P CA 1.639 64.760 63.100 0.034 0.000 0.949 239 P CB 0.108 31.824 31.700 0.026 0.000 0.786 240 N N -1.525 117.175 118.700 0.000 0.000 2.521 240 N HA -0.036 4.704 4.740 0.000 0.000 0.188 240 N C 0.448 175.938 175.510 -0.034 0.000 1.146 240 N CA 0.393 53.430 53.050 -0.021 0.000 0.893 240 N CB -0.808 37.667 38.487 -0.019 0.000 0.975 240 N HN 0.176 nan 8.380 nan 0.000 0.451 241 D N -0.377 120.011 120.400 -0.020 0.000 2.398 241 D HA 0.548 5.188 4.640 0.000 0.000 0.264 241 D C -0.611 175.657 176.300 -0.054 0.000 1.263 241 D CA -0.213 53.770 54.000 -0.027 0.000 1.037 241 D CB 0.777 41.575 40.800 -0.003 0.000 1.101 241 D HN 0.124 nan 8.370 nan 0.000 0.551 242 A N 0.186 122.972 122.820 -0.056 0.000 2.547 242 A HA 0.542 4.862 4.320 0.000 0.000 0.297 242 A C -1.354 176.181 177.584 -0.083 0.000 1.056 242 A CA -0.651 51.340 52.037 -0.077 0.000 0.688 242 A CB 0.824 19.765 19.000 -0.099 0.000 1.282 242 A HN 0.514 nan 8.150 nan 0.000 0.400 243 I N 1.910 122.432 120.570 -0.080 0.000 2.404 243 I HA 0.475 4.645 4.170 0.000 0.000 0.293 243 I C -1.181 174.741 176.117 -0.324 0.000 0.992 243 I CA -0.680 60.474 61.300 -0.244 0.000 1.149 243 I CB 1.287 39.129 38.000 -0.263 0.000 1.315 243 I HN 0.619 nan 8.210 nan 0.000 0.446 244 N N 7.751 126.186 118.700 -0.441 0.000 2.443 244 N HA 0.379 5.119 4.740 0.000 0.000 0.269 244 N C -1.495 173.716 175.510 -0.498 0.000 0.985 244 N CA -0.237 52.618 53.050 -0.325 0.000 0.921 244 N CB 1.540 39.916 38.487 -0.185 0.000 1.195 244 N HN 0.358 nan 8.380 nan 0.000 0.492 245 F N 0.656 120.526 119.950 -0.134 0.000 2.422 245 F HA 0.360 4.887 4.527 0.000 0.000 0.333 245 F C 0.817 176.496 175.800 -0.203 0.000 1.095 245 F CA -0.743 57.110 58.000 -0.246 0.000 1.038 245 F CB 1.682 40.547 39.000 -0.224 0.000 1.156 245 F HN 0.347 nan 8.300 nan 0.000 0.483 246 E N 1.734 121.883 120.200 -0.085 0.000 2.274 246 E HA 0.532 4.882 4.350 0.000 0.000 0.269 246 E C -1.646 174.816 176.600 -0.229 0.000 0.891 246 E CA -0.394 55.971 56.400 -0.058 0.000 0.784 246 E CB 1.752 31.493 29.700 0.068 0.000 1.225 246 E HN 0.555 nan 8.360 nan 0.000 0.412 247 S N 2.988 118.500 115.700 -0.314 0.000 2.588 247 S HA 0.353 4.823 4.470 0.000 0.000 0.275 247 S C -0.490 173.879 174.600 -0.385 0.000 1.130 247 S CA -0.596 57.273 58.200 -0.553 0.000 0.855 247 S CB 1.617 64.481 63.200 -0.560 0.000 1.116 247 S HN 0.740 nan 8.310 nan 0.000 0.472 248 N N 1.290 119.584 118.700 -0.677 0.000 2.397 248 N HA 0.267 5.007 4.740 0.000 0.000 0.190 248 N C 0.225 175.406 175.510 -0.548 0.000 1.099 248 N CA 0.478 53.276 53.050 -0.421 0.000 0.876 248 N CB 0.612 38.748 38.487 -0.586 0.000 1.143 248 N HN 0.961 nan 8.380 nan 0.000 0.468 249 G N 1.286 109.668 108.800 -0.698 0.000 2.220 249 G HA2 -0.038 3.922 3.960 0.000 0.000 0.221 249 G HA3 -0.038 3.922 3.960 0.000 0.000 0.221 249 G C -1.377 172.925 174.900 -0.997 0.000 2.189 249 G CA -0.704 43.766 45.100 -1.051 0.000 1.153 249 G HN 0.259 nan 8.290 nan 0.000 0.621 250 N N 0.309 118.645 118.700 -0.607 0.000 2.466 250 N HA 0.235 4.975 4.740 0.000 0.000 0.272 250 N C -0.559 174.841 175.510 -0.183 0.000 1.455 250 N CA -0.422 52.226 53.050 -0.671 0.000 0.875 250 N CB 0.627 38.814 38.487 -0.500 0.000 1.372 250 N HN 0.422 nan 8.380 nan 0.000 0.492 251 F N 1.644 121.442 119.950 -0.253 0.000 2.420 251 F HA 0.493 5.020 4.527 0.000 0.000 0.352 251 F C -0.313 175.449 175.800 -0.062 0.000 1.108 251 F CA -1.389 56.532 58.000 -0.132 0.000 1.162 251 F CB 0.334 39.254 39.000 -0.134 0.000 1.118 251 F HN -0.050 nan 8.300 nan 0.000 0.510 252 I N 6.674 127.125 120.570 -0.199 0.000 2.337 252 I HA 0.384 4.554 4.170 0.000 0.000 0.285 252 I C 0.054 175.800 176.117 -0.617 0.000 1.041 252 I CA -0.368 60.751 61.300 -0.303 0.000 1.199 252 I CB 0.805 38.784 38.000 -0.034 0.000 1.370 252 I HN 0.736 nan 8.210 nan 0.000 0.470 253 A N 9.029 131.264 122.820 -0.976 0.000 2.327 253 A HA 0.674 4.994 4.320 0.000 0.000 0.283 253 A C -2.364 175.009 177.584 -0.351 0.000 1.127 253 A CA -1.475 49.884 52.037 -1.130 0.000 0.810 253 A CB -0.084 18.338 19.000 -0.963 0.000 1.066 253 A HN 0.368 nan 8.150 nan 0.000 0.492 254 P HA 0.046 nan 4.420 nan 0.000 0.268 254 P C 0.073 177.351 177.300 -0.036 0.000 1.208 254 P CA 0.302 63.396 63.100 -0.011 0.000 0.777 254 P CB 1.002 32.740 31.700 0.064 0.000 0.875 255 E N 1.030 121.202 120.200 -0.047 0.000 2.354 255 E HA 0.042 4.393 4.350 0.000 0.000 0.203 255 E C -0.369 175.984 176.600 -0.411 0.000 0.841 255 E CA 0.090 56.358 56.400 -0.220 0.000 1.046 255 E CB 0.274 29.823 29.700 -0.253 0.000 1.040 255 E HN 0.419 nan 8.360 nan 0.000 0.504 256 Y N 0.117 120.354 120.300 -0.106 0.000 2.487 256 Y HA 0.705 5.255 4.550 0.000 0.000 0.337 256 Y C 0.090 175.810 175.900 -0.299 0.000 1.076 256 Y CA -0.653 57.314 58.100 -0.222 0.000 1.115 256 Y CB 2.137 40.443 38.460 -0.256 0.000 1.235 256 Y HN 0.117 nan 8.280 nan 0.000 0.468 257 A N 1.010 123.692 122.820 -0.230 0.000 2.524 257 A HA 0.832 5.152 4.320 0.000 0.000 0.286 257 A C -2.313 174.941 177.584 -0.550 0.000 1.203 257 A CA -0.775 51.076 52.037 -0.309 0.000 0.736 257 A CB 1.050 20.017 19.000 -0.054 0.000 1.322 257 A HN 0.663 nan 8.150 nan 0.000 0.424 258 Y N 0.816 121.073 120.300 -0.072 0.000 2.331 258 Y HA 0.400 4.950 4.550 0.000 0.000 0.334 258 Y C 0.419 176.212 175.900 -0.178 0.000 0.960 258 Y CA -0.534 57.401 58.100 -0.277 0.000 1.130 258 Y CB 1.790 39.915 38.460 -0.558 0.000 1.164 258 Y HN 0.530 nan 8.280 nan 0.000 0.458 259 K N 4.168 124.559 120.400 -0.015 0.000 2.401 259 K HA 0.440 4.760 4.320 0.000 0.000 0.278 259 K C -0.808 175.826 176.600 0.058 0.000 1.018 259 K CA 0.240 56.567 56.287 0.067 0.000 0.981 259 K CB 0.675 33.252 32.500 0.128 0.000 0.933 259 K HN 0.621 nan 8.250 nan 0.000 0.477 260 I N 2.425 123.074 120.570 0.130 0.000 2.644 260 I HA 0.183 4.353 4.170 0.000 0.000 0.291 260 I C -1.178 175.026 176.117 0.145 0.000 1.180 260 I CA -0.987 60.411 61.300 0.163 0.000 1.040 260 I CB 2.350 40.455 38.000 0.174 0.000 1.255 260 I HN 0.200 nan 8.210 nan 0.000 0.422 261 V N 5.617 125.613 119.914 0.137 0.000 2.443 261 V HA 0.376 4.496 4.120 0.000 0.000 0.293 261 V C -0.426 175.688 176.094 0.034 0.000 1.021 261 V CA -0.710 61.638 62.300 0.079 0.000 0.848 261 V CB 1.916 33.779 31.823 0.066 0.000 0.998 261 V HN 0.620 nan 8.190 nan 0.000 0.424 262 K N 4.320 124.736 120.400 0.028 0.000 2.339 262 K HA 0.530 4.850 4.320 0.000 0.000 0.264 262 K C 0.146 176.745 176.600 -0.002 0.000 0.986 262 K CA -0.255 56.030 56.287 -0.003 0.000 0.866 262 K CB 1.058 33.573 32.500 0.025 0.000 1.103 262 K HN 0.503 nan 8.250 nan 0.000 0.441 263 K N 2.760 123.145 120.400 -0.024 0.000 2.506 263 K HA 0.179 4.499 4.320 0.000 0.000 0.204 263 K C -0.739 175.852 176.600 -0.015 0.000 1.045 263 K CA -0.316 55.964 56.287 -0.012 0.000 1.074 263 K CB 0.702 33.194 32.500 -0.013 0.000 0.842 263 K HN 0.613 nan 8.250 nan 0.000 0.514 264 D N 0.285 120.665 120.400 -0.033 0.000 2.340 264 D HA 0.341 4.981 4.640 0.000 0.000 0.243 264 D C 0.356 176.612 176.300 -0.072 0.000 0.988 264 D CA 0.023 53.972 54.000 -0.085 0.000 0.959 264 D CB 2.010 42.777 40.800 -0.054 0.000 1.226 264 D HN 0.094 nan 8.370 nan 0.000 0.509 265 S N -0.136 115.489 115.700 -0.126 0.000 4.151 265 S HA 0.587 5.057 4.470 0.000 0.000 0.220 265 S C -0.259 174.298 174.600 -0.072 0.000 1.151 265 S CA -0.316 57.854 58.200 -0.050 0.000 1.347 265 S CB 1.785 64.999 63.200 0.023 0.000 1.781 265 S HN 0.447 nan 8.310 nan 0.000 0.681 266 T N -0.305 114.242 114.554 -0.012 0.000 2.749 266 T HA 0.608 4.958 4.350 0.000 0.000 0.310 266 T C -2.188 172.527 174.700 0.026 0.000 1.496 266 T CA -0.547 61.563 62.100 0.016 0.000 1.006 266 T CB 1.128 70.020 68.868 0.040 0.000 1.457 266 T HN 0.506 nan 8.240 nan 0.000 0.497 267 I N 2.580 123.154 120.570 0.007 0.000 2.331 267 I HA 0.494 4.664 4.170 0.000 0.000 0.292 267 I C 0.243 176.350 176.117 -0.017 0.000 0.998 267 I CA -0.149 61.139 61.300 -0.019 0.000 1.267 267 I CB 1.328 39.286 38.000 -0.070 0.000 1.386 267 I HN 0.570 nan 8.210 nan 0.000 0.476 268 M N 6.637 126.239 119.600 0.003 0.000 2.363 268 M HA 0.433 4.913 4.480 0.000 0.000 0.343 268 M C -0.968 175.303 176.300 -0.049 0.000 1.165 268 M CA -0.557 54.726 55.300 -0.029 0.000 1.046 268 M CB 0.732 33.327 32.600 -0.007 0.000 1.648 268 M HN 0.303 nan 8.290 nan 0.000 0.452 269 K N 3.355 123.713 120.400 -0.070 0.000 2.263 269 K HA 0.444 4.764 4.320 0.000 0.000 0.272 269 K C -1.219 175.334 176.600 -0.077 0.000 1.033 269 K CA -0.233 56.014 56.287 -0.066 0.000 0.884 269 K CB 1.469 33.938 32.500 -0.051 0.000 1.107 269 K HN 0.754 nan 8.250 nan 0.000 0.460 270 S N 1.744 117.402 115.700 -0.069 0.000 2.547 270 S HA 0.265 4.735 4.470 0.000 0.000 0.270 270 S C -0.431 174.133 174.600 -0.059 0.000 1.150 270 S CA -0.577 57.581 58.200 -0.069 0.000 0.850 270 S CB 1.075 64.230 63.200 -0.075 0.000 1.118 270 S HN 0.473 nan 8.310 nan 0.000 0.461 271 E N 2.139 122.309 120.200 -0.049 0.000 2.498 271 E HA 0.277 4.627 4.350 0.000 0.000 0.203 271 E C 0.244 176.820 176.600 -0.040 0.000 1.013 271 E CA -0.050 56.323 56.400 -0.044 0.000 0.927 271 E CB 0.097 29.777 29.700 -0.033 0.000 1.012 271 E HN 0.534 nan 8.360 nan 0.000 0.482 272 L N 1.107 122.306 121.223 -0.040 0.000 2.472 272 L HA 0.154 4.494 4.340 0.000 0.000 0.260 272 L C 0.751 177.609 176.870 -0.022 0.000 1.209 272 L CA 0.245 55.068 54.840 -0.029 0.000 0.817 272 L CB 0.514 42.553 42.059 -0.033 0.000 1.106 272 L HN -0.092 nan 8.230 nan 0.000 0.479 273 E N -0.462 119.733 120.200 -0.008 0.000 2.249 273 E HA 0.210 4.560 4.350 0.000 0.000 0.263 273 E C -1.211 175.424 176.600 0.059 0.000 0.950 273 E CA -0.883 55.527 56.400 0.016 0.000 0.827 273 E CB 1.611 31.317 29.700 0.010 0.000 1.220 273 E HN 0.278 nan 8.360 nan 0.000 0.411 274 Y N 0.485 120.751 120.300 -0.056 0.000 2.903 274 Y HA 0.190 4.740 4.550 0.000 0.000 0.338 274 Y C 0.210 176.095 175.900 -0.024 0.000 1.265 274 Y CA 0.699 58.773 58.100 -0.044 0.000 1.532 274 Y CB 0.540 38.967 38.460 -0.055 0.000 1.293 274 Y HN 0.429 nan 8.280 nan 0.000 0.609 275 G N 5.105 113.578 108.800 -0.545 0.000 2.702 275 G HA2 0.291 4.251 3.960 0.000 0.000 0.295 275 G HA3 0.291 4.251 3.960 0.000 0.000 0.295 275 G C -1.399 173.051 174.900 -0.750 0.000 1.446 275 G CA -1.222 43.608 45.100 -0.449 0.000 0.983 275 G HN 0.700 nan 8.290 nan 0.000 0.520 276 N N 0.472 118.825 118.700 -0.578 0.000 2.411 276 N HA 0.386 5.126 4.740 0.000 0.000 0.265 276 N C -0.107 175.249 175.510 -0.256 0.000 1.266 276 N CA 0.353 53.149 53.050 -0.423 0.000 0.889 276 N CB 1.084 39.515 38.487 -0.092 0.000 1.069 276 N HN 0.694 nan 8.380 nan 0.000 0.476 277 c N 2.459 120.943 118.600 -0.193 0.000 2.885 277 c HA 0.452 5.022 4.570 0.000 0.000 0.343 277 c C -2.024 172.035 174.090 -0.051 0.000 1.168 277 c CA -0.912 55.340 56.329 -0.128 0.000 1.106 277 c CB 0.555 42.951 42.510 -0.190 0.000 1.362 277 c HN 0.858 nan 8.230 nan 0.000 0.514 278 N N 1.149 119.837 118.700 -0.021 0.000 2.260 278 N HA 0.877 5.617 4.740 0.000 0.000 0.293 278 N C -0.668 174.844 175.510 0.004 0.000 1.058 278 N CA 0.428 53.486 53.050 0.012 0.000 0.824 278 N CB 2.451 40.949 38.487 0.019 0.000 1.551 278 N HN 1.053 nan 8.380 nan 0.000 0.475 279 T N -0.998 113.564 114.554 0.013 0.000 2.812 279 T HA 0.460 4.810 4.350 0.000 0.000 0.294 279 T C 0.297 174.992 174.700 -0.007 0.000 1.159 279 T CA -0.756 61.340 62.100 -0.007 0.000 1.008 279 T CB 1.686 70.539 68.868 -0.026 0.000 1.289 279 T HN 0.347 nan 8.240 nan 0.000 0.514 280 K N -0.689 119.697 120.400 -0.023 0.000 2.372 280 K HA 0.415 4.735 4.320 0.000 0.000 0.200 280 K C -0.276 176.291 176.600 -0.054 0.000 1.022 280 K CA -0.121 56.149 56.287 -0.028 0.000 1.125 280 K CB 0.215 32.701 32.500 -0.023 0.000 0.855 280 K HN 0.638 nan 8.250 nan 0.000 0.524 281 c N 0.849 119.404 118.600 -0.075 0.000 2.947 281 c HA 0.346 4.916 4.570 0.000 0.000 0.401 281 c C -1.777 172.227 174.090 -0.142 0.000 1.019 281 c CA -0.704 55.555 56.329 -0.116 0.000 1.230 281 c CB 1.011 43.453 42.510 -0.114 0.000 1.644 281 c HN 0.390 nan 8.230 nan 0.000 0.523 282 Q N 2.922 122.602 119.800 -0.201 0.000 2.433 282 Q HA 0.909 5.249 4.340 0.000 0.000 0.279 282 Q C -0.903 174.947 176.000 -0.250 0.000 1.105 282 Q CA -0.033 55.635 55.803 -0.225 0.000 0.815 282 Q CB 2.449 30.989 28.738 -0.330 0.000 1.403 282 Q HN 0.800 nan 8.270 nan 0.000 0.435 283 T N 3.064 117.478 114.554 -0.234 0.000 3.041 283 T HA 0.357 4.707 4.350 0.000 0.000 0.321 283 T C -2.372 172.152 174.700 -0.293 0.000 1.184 283 T CA -1.094 60.846 62.100 -0.268 0.000 1.050 283 T CB 1.603 70.341 68.868 -0.216 0.000 1.159 283 T HN 0.533 nan 8.240 nan 0.000 0.469 284 P HA -0.051 nan 4.420 nan 0.000 0.222 284 P C 0.983 178.132 177.300 -0.252 0.000 1.142 284 P CA 1.227 64.134 63.100 -0.321 0.000 0.788 284 P CB 0.086 31.522 31.700 -0.441 0.000 0.767 285 M N -2.104 117.316 119.600 -0.301 0.000 2.414 285 M HA 0.314 4.794 4.480 0.000 0.000 0.251 285 M C 0.845 176.831 176.300 -0.523 0.000 1.116 285 M CA 0.416 55.507 55.300 -0.348 0.000 1.056 285 M CB 0.685 33.067 32.600 -0.362 0.000 1.388 285 M HN -0.059 nan 8.290 nan 0.000 0.487 286 G N 0.308 108.882 108.800 -0.377 0.000 2.352 286 G HA2 0.420 4.380 3.960 0.000 0.000 0.302 286 G HA3 0.420 4.380 3.960 0.000 0.000 0.302 286 G C -1.815 173.015 174.900 -0.117 0.000 1.370 286 G CA -0.619 44.359 45.100 -0.204 0.000 0.918 286 G HN 0.234 nan 8.290 nan 0.000 0.610 287 A N -0.557 122.241 122.820 -0.035 0.000 2.351 287 A HA 0.767 5.087 4.320 0.000 0.000 0.257 287 A C 0.147 177.729 177.584 -0.004 0.000 1.087 287 A CA -0.139 51.876 52.037 -0.038 0.000 0.798 287 A CB 0.274 19.259 19.000 -0.026 0.000 1.033 287 A HN 0.949 nan 8.150 nan 0.000 0.488 288 I N 1.740 122.285 120.570 -0.043 0.000 2.389 288 I HA 0.155 4.325 4.170 0.000 0.000 0.288 288 I C -0.191 175.905 176.117 -0.035 0.000 0.999 288 I CA -0.554 60.726 61.300 -0.033 0.000 1.129 288 I CB 1.706 39.650 38.000 -0.095 0.000 1.288 288 I HN 0.627 nan 8.210 nan 0.000 0.444 289 N N 5.133 123.824 118.700 -0.015 0.000 2.895 289 N HA 0.054 4.794 4.740 0.000 0.000 0.277 289 N C -0.123 175.378 175.510 -0.014 0.000 1.185 289 N CA -0.115 52.925 53.050 -0.016 0.000 1.106 289 N CB 0.246 38.727 38.487 -0.009 0.000 1.422 289 N HN 0.604 nan 8.380 nan 0.000 0.521 290 S N 0.183 115.868 115.700 -0.025 0.000 2.576 290 S HA 0.325 4.795 4.470 0.000 0.000 0.276 290 S C 0.754 175.344 174.600 -0.017 0.000 1.339 290 S CA -0.431 57.757 58.200 -0.021 0.000 1.039 290 S CB 1.466 64.642 63.200 -0.039 0.000 0.902 290 S HN 0.332 nan 8.310 nan 0.000 0.516 291 S N 0.476 116.169 115.700 -0.011 0.000 2.597 291 S HA 0.207 4.677 4.470 0.000 0.000 0.275 291 S C 0.198 174.784 174.600 -0.023 0.000 1.040 291 S CA -0.418 57.773 58.200 -0.016 0.000 1.187 291 S CB -0.090 63.106 63.200 -0.007 0.000 0.988 291 S HN 0.605 nan 8.310 nan 0.000 0.490 292 M N 2.866 122.462 119.600 -0.006 0.000 2.245 292 M HA 0.239 4.719 4.480 0.000 0.000 0.330 292 M C -1.993 174.255 176.300 -0.087 0.000 1.098 292 M CA -1.891 53.406 55.300 -0.007 0.000 1.172 292 M CB -0.742 31.894 32.600 0.061 0.000 1.467 292 M HN -0.058 nan 8.290 nan 0.000 0.454 293 P HA 0.197 nan 4.420 nan 0.000 0.255 293 P C -0.806 176.021 177.300 -0.788 0.000 1.248 293 P CA 0.570 63.340 63.100 -0.549 0.000 0.807 293 P CB 0.179 31.395 31.700 -0.807 0.000 1.150 294 F N 0.572 120.567 119.950 0.075 0.000 2.591 294 F HA 0.451 4.978 4.527 0.000 0.000 0.309 294 F C 0.707 176.591 175.800 0.141 0.000 1.098 294 F CA -0.973 57.071 58.000 0.073 0.000 0.937 294 F CB 1.671 40.672 39.000 0.001 0.000 1.250 294 F HN -0.100 nan 8.300 nan 0.000 0.447 295 H N 0.528 119.741 119.070 0.238 0.000 2.946 295 H HA 0.478 5.034 4.556 0.000 0.000 0.365 295 H C -1.412 174.018 175.328 0.171 0.000 1.197 295 H CA -1.100 55.061 56.048 0.188 0.000 1.131 295 H CB 2.020 31.891 29.762 0.182 0.000 1.849 295 H HN 0.614 nan 8.280 nan 0.000 0.555 296 N N 1.199 119.958 118.700 0.098 0.000 2.305 296 N HA 0.072 4.812 4.740 0.000 0.000 0.248 296 N C 0.592 176.312 175.510 0.350 0.000 1.290 296 N CA -0.322 52.733 53.050 0.009 0.000 0.873 296 N CB 0.056 38.505 38.487 -0.064 0.000 1.261 296 N HN 0.493 nan 8.380 nan 0.000 0.504 297 I N -0.303 120.606 120.570 0.566 0.000 2.162 297 I HA -0.014 4.156 4.170 0.000 0.000 0.238 297 I C 0.256 176.599 176.117 0.376 0.000 1.076 297 I CA 1.299 62.876 61.300 0.462 0.000 1.353 297 I CB -0.753 37.508 38.000 0.435 0.000 1.063 297 I HN 0.291 nan 8.210 nan 0.000 0.408 298 H N 0.466 119.639 119.070 0.172 0.000 3.140 298 H HA 0.165 4.721 4.556 0.000 0.000 0.336 298 H C -2.222 172.731 175.328 -0.625 0.000 1.142 298 H CA -0.897 55.026 56.048 -0.209 0.000 1.308 298 H CB 2.601 32.300 29.762 -0.105 0.000 1.970 298 H HN -0.216 nan 8.280 nan 0.000 0.521 299 P HA -0.016 nan 4.420 nan 0.000 0.219 299 P C 0.627 177.857 177.300 -0.116 0.000 1.150 299 P CA 0.603 63.304 63.100 -0.664 0.000 0.814 299 P CB 0.778 32.207 31.700 -0.452 0.000 0.787 300 L N 1.597 122.886 121.223 0.109 0.000 2.423 300 L HA 0.168 4.508 4.340 0.000 0.000 0.249 300 L C 0.967 177.755 176.870 -0.137 0.000 1.276 300 L CA -0.423 54.394 54.840 -0.038 0.000 1.199 300 L CB -0.876 41.148 42.059 -0.058 0.000 1.407 300 L HN 0.015 nan 8.230 nan 0.000 0.410 301 T N -1.698 112.801 114.554 -0.092 0.000 2.912 301 T HA 0.744 5.094 4.350 0.000 0.000 0.280 301 T C -0.156 174.459 174.700 -0.142 0.000 0.989 301 T CA -0.632 61.389 62.100 -0.131 0.000 0.995 301 T CB 2.189 71.004 68.868 -0.087 0.000 1.077 301 T HN 0.149 nan 8.240 nan 0.000 0.531 302 I N 0.909 121.357 120.570 -0.203 0.000 2.534 302 I HA 0.648 4.818 4.170 0.000 0.000 0.288 302 I C 0.626 176.629 176.117 -0.190 0.000 1.077 302 I CA -0.268 60.906 61.300 -0.210 0.000 1.051 302 I CB 1.564 39.352 38.000 -0.354 0.000 1.234 302 I HN 1.237 nan 8.210 nan 0.000 0.425 303 G N 4.892 113.623 108.800 -0.115 0.000 2.250 303 G HA2 -0.030 3.930 3.960 0.000 0.000 0.252 303 G HA3 -0.030 3.930 3.960 0.000 0.000 0.252 303 G C -1.328 173.540 174.900 -0.053 0.000 1.325 303 G CA -0.856 44.193 45.100 -0.085 0.000 1.091 303 G HN 0.524 nan 8.290 nan 0.000 0.476 304 E N 0.063 120.235 120.200 -0.047 0.000 2.035 304 E HA 0.533 4.883 4.350 0.000 0.000 0.271 304 E C -0.533 176.043 176.600 -0.040 0.000 0.953 304 E CA -0.372 56.009 56.400 -0.032 0.000 0.777 304 E CB 0.907 30.591 29.700 -0.026 0.000 1.104 304 E HN 0.629 nan 8.360 nan 0.000 0.408 305 c N 3.845 122.428 118.600 -0.027 0.000 2.614 305 c HA 0.550 5.120 4.570 0.000 0.000 0.320 305 c C -2.092 172.012 174.090 0.025 0.000 1.200 305 c CA -1.831 54.480 56.329 -0.030 0.000 1.700 305 c CB 1.037 43.519 42.510 -0.047 0.000 2.275 305 c HN 0.615 nan 8.230 nan 0.000 0.492 306 P HA 0.058 nan 4.420 nan 0.000 0.266 306 P C -0.703 176.763 177.300 0.277 0.000 1.195 306 P CA 0.199 63.363 63.100 0.108 0.000 0.768 306 P CB 0.405 32.208 31.700 0.171 0.000 0.838 307 K N 2.327 122.813 120.400 0.143 0.000 2.451 307 K HA -0.007 4.313 4.320 0.000 0.000 0.280 307 K C 0.126 176.872 176.600 0.244 0.000 1.020 307 K CA 0.139 56.555 56.287 0.216 0.000 1.008 307 K CB -0.159 32.462 32.500 0.201 0.000 0.917 307 K HN 0.497 nan 8.250 nan 0.000 0.478 308 Y N 2.566 122.859 120.300 -0.012 0.000 2.319 308 Y HA 0.245 4.795 4.550 0.000 0.000 0.328 308 Y C -0.380 175.434 175.900 -0.142 0.000 1.133 308 Y CA -0.257 57.633 58.100 -0.350 0.000 1.265 308 Y CB 0.853 39.144 38.460 -0.281 0.000 1.218 308 Y HN 0.269 nan 8.280 nan 0.000 0.508 309 V N 6.608 126.045 119.914 -0.794 0.000 3.078 309 V HA 0.331 4.451 4.120 0.000 0.000 0.311 309 V C -1.036 174.642 176.094 -0.694 0.000 1.138 309 V CA -1.399 60.568 62.300 -0.556 0.000 1.007 309 V CB 2.320 33.958 31.823 -0.309 0.000 1.045 309 V HN 0.713 nan 8.190 nan 0.000 0.432 310 K N 3.059 123.196 120.400 -0.438 0.000 2.291 310 K HA 0.599 4.919 4.320 0.000 0.000 0.242 310 K C -0.570 175.899 176.600 -0.218 0.000 1.098 310 K CA 0.075 56.167 56.287 -0.325 0.000 1.036 310 K CB 0.436 32.804 32.500 -0.219 0.000 1.655 310 K HN 0.873 nan 8.250 nan 0.000 0.432 311 S N 0.932 116.511 115.700 -0.201 0.000 2.615 311 S HA 0.296 4.766 4.470 0.000 0.000 0.268 311 S C -0.338 174.203 174.600 -0.100 0.000 1.146 311 S CA -0.991 57.126 58.200 -0.139 0.000 0.818 311 S CB 0.849 63.957 63.200 -0.152 0.000 1.111 311 S HN 0.417 nan 8.310 nan 0.000 0.465 312 N N 0.204 118.862 118.700 -0.069 0.000 2.454 312 N HA 0.204 4.944 4.740 0.000 0.000 0.177 312 N C -0.194 175.297 175.510 -0.032 0.000 1.049 312 N CA 0.271 53.297 53.050 -0.039 0.000 0.887 312 N CB 0.042 38.512 38.487 -0.028 0.000 1.095 312 N HN 0.477 nan 8.380 nan 0.000 0.446 313 R N 0.777 121.250 120.500 -0.045 0.000 2.409 313 R HA 0.460 4.800 4.340 0.000 0.000 0.313 313 R C -0.948 175.321 176.300 -0.051 0.000 0.953 313 R CA -0.316 55.764 56.100 -0.035 0.000 0.849 313 R CB 1.334 31.615 30.300 -0.031 0.000 1.171 313 R HN -0.012 nan 8.270 nan 0.000 0.458 314 L N 4.406 125.609 121.223 -0.033 0.000 2.457 314 L HA 0.390 4.730 4.340 0.000 0.000 0.252 314 L C -0.905 175.967 176.870 0.003 0.000 1.132 314 L CA -0.669 54.148 54.840 -0.039 0.000 0.938 314 L CB 1.727 43.746 42.059 -0.065 0.000 1.246 314 L HN 0.228 nan 8.230 nan 0.000 0.476 315 V N 3.090 123.003 119.914 -0.002 0.000 2.384 315 V HA 0.393 4.513 4.120 0.000 0.000 0.287 315 V C -0.204 175.898 176.094 0.014 0.000 1.020 315 V CA -0.496 61.811 62.300 0.013 0.000 0.850 315 V CB 2.389 34.217 31.823 0.008 0.000 0.987 315 V HN 0.326 nan 8.190 nan 0.000 0.436 316 L N 4.507 125.747 121.223 0.028 0.000 2.309 316 L HA 0.773 5.113 4.340 0.000 0.000 0.282 316 L C 0.590 177.479 176.870 0.032 0.000 1.036 316 L CA -0.158 54.700 54.840 0.029 0.000 0.806 316 L CB 1.572 43.655 42.059 0.040 0.000 1.220 316 L HN 0.742 nan 8.230 nan 0.000 0.429 317 A N 3.269 126.105 122.820 0.026 0.000 2.396 317 A HA 0.450 4.770 4.320 0.000 0.000 0.279 317 A C 0.824 178.437 177.584 0.048 0.000 1.165 317 A CA 0.143 52.200 52.037 0.032 0.000 0.824 317 A CB -0.188 18.822 19.000 0.016 0.000 1.100 317 A HN 0.922 nan 8.150 nan 0.000 0.516 318 T N 2.687 117.288 114.554 0.078 0.000 2.914 318 T HA 0.186 4.536 4.350 0.000 0.000 0.240 318 T C 1.683 176.467 174.700 0.140 0.000 1.025 318 T CA 0.907 63.069 62.100 0.103 0.000 1.198 318 T CB -0.583 68.364 68.868 0.132 0.000 0.892 318 T HN 0.794 nan 8.240 nan 0.000 0.417 319 G N 1.673 110.605 108.800 0.220 0.000 2.608 319 G HA2 0.517 4.477 3.960 0.000 0.000 0.212 319 G HA3 0.517 4.477 3.960 0.000 0.000 0.212 319 G C -0.066 174.879 174.900 0.075 0.000 1.572 319 G CA -0.041 45.194 45.100 0.225 0.000 1.064 319 G HN 0.556 nan 8.290 nan 0.000 0.556 320 L N -3.824 117.415 121.223 0.027 0.000 2.161 320 L HA 0.662 5.002 4.340 0.000 0.000 0.248 320 L C -0.236 176.611 176.870 -0.038 0.000 1.088 320 L CA -1.411 53.417 54.840 -0.020 0.000 0.987 320 L CB 1.228 43.259 42.059 -0.047 0.000 1.563 320 L HN 0.185 nan 8.230 nan 0.000 0.472 321 R N 1.718 122.174 120.500 -0.073 0.000 2.459 321 R HA 0.117 4.457 4.340 0.000 0.000 0.301 321 R C -0.321 175.997 176.300 0.030 0.000 1.286 321 R CA 0.100 56.174 56.100 -0.042 0.000 1.046 321 R CB -0.704 29.552 30.300 -0.074 0.000 1.071 321 R HN 0.502 nan 8.270 nan 0.000 0.512 322 N N 2.207 120.909 118.700 0.002 0.000 2.868 322 N HA 0.002 4.742 4.740 0.000 0.000 0.252 322 N C -0.937 174.568 175.510 -0.009 0.000 1.130 322 N CA -0.196 52.850 53.050 -0.006 0.000 1.026 322 N CB 0.567 39.011 38.487 -0.073 0.000 1.335 322 N HN 0.446 nan 8.380 nan 0.000 0.516 323 S N 2.800 118.511 115.700 0.019 0.000 2.449 323 S HA 0.531 5.001 4.470 0.000 0.000 0.310 323 S C -1.637 172.961 174.600 -0.002 0.000 1.096 323 S CA -1.022 57.182 58.200 0.006 0.000 1.095 323 S CB 1.427 64.636 63.200 0.014 0.000 1.007 323 S HN 0.397 nan 8.310 nan 0.000 0.474 324 P HA 0.000 nan 4.420 nan 0.000 0.216 324 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 324 P CB 0.000 31.688 31.700 -0.020 0.000 0.726