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 1upn_1_B DATA FIRST_RESID 10 DATA SEQUENCE SDRVRSITLG NSTITTQESA NVVVGYGRWP EYLRDDEATA EDQPTQPDVA DATA SEQUENCE TCRFYTLESV TWEKDSPGWW WKFPDALKDM GLFGQNMYYH YLGRAGYTIH DATA SEQUENCE VQCNASKFHQ GCLLVVCVPE AEMGCSTVDG TVNEHGLSEG ETAKKFSATG DATA SEQUENCE TNGTNTVQSI VTNAGMGVGV GNLTIFPHQW INLRTNNCAT IVMPYINNVP DATA SEQUENCE MDNMFRHHNF TLMIIPFVPL NYSSDFSTYV PITVTVAPMC AEYNGLRLST DATA SEQUENCE AL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.603 174.600 0.004 0.000 1.055 10 S CA 0.000 58.203 58.200 0.004 0.000 1.107 10 S CB 0.000 63.203 63.200 0.006 0.000 0.593 11 D N -0.377 120.027 120.400 0.006 0.000 2.368 11 D HA 0.193 4.833 4.640 -0.000 0.000 0.218 11 D C 1.207 177.514 176.300 0.011 0.000 1.112 11 D CA -0.368 53.636 54.000 0.007 0.000 0.834 11 D CB 0.010 40.815 40.800 0.007 0.000 0.953 11 D HN 0.353 nan 8.370 nan 0.000 0.505 12 R N 0.373 120.879 120.500 0.011 0.000 2.100 12 R HA 0.137 4.477 4.340 -0.000 0.000 0.220 12 R C 0.645 176.953 176.300 0.014 0.000 1.091 12 R CA 0.125 56.235 56.100 0.015 0.000 0.986 12 R CB -0.327 29.982 30.300 0.015 0.000 0.888 12 R HN 0.127 nan 8.270 nan 0.000 0.444 13 V N 2.543 122.462 119.914 0.009 0.000 2.740 13 V HA 0.124 4.243 4.120 -0.000 0.000 0.303 13 V C 0.467 176.562 176.094 0.002 0.000 1.054 13 V CA 0.017 62.320 62.300 0.005 0.000 1.106 13 V CB 0.561 32.386 31.823 0.002 0.000 0.957 13 V HN 0.289 nan 8.190 nan 0.000 0.486 14 R N 2.731 123.228 120.500 -0.005 0.000 2.725 14 R HA 0.499 4.839 4.340 -0.000 0.000 0.254 14 R C -1.357 174.923 176.300 -0.034 0.000 1.076 14 R CA -0.217 55.876 56.100 -0.013 0.000 0.940 14 R CB 1.613 31.910 30.300 -0.005 0.000 1.260 14 R HN 0.790 nan 8.270 nan 0.000 0.466 15 S N 4.427 120.108 115.700 -0.032 0.000 2.542 15 S HA 0.795 5.265 4.470 -0.000 0.000 0.293 15 S C -0.923 173.661 174.600 -0.027 0.000 1.089 15 S CA -0.642 57.532 58.200 -0.044 0.000 0.961 15 S CB 1.238 64.423 63.200 -0.025 0.000 1.062 15 S HN 0.500 nan 8.310 nan 0.000 0.483 16 I N 2.352 122.908 120.570 -0.024 0.000 2.607 16 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 16 I C -0.959 175.245 176.117 0.146 0.000 1.129 16 I CA -0.487 60.853 61.300 0.067 0.000 1.042 16 I CB 2.789 40.856 38.000 0.111 0.000 1.242 16 I HN 0.574 nan 8.210 nan 0.000 0.421 17 T N 6.836 121.468 114.554 0.131 0.000 2.840 17 T HA 0.666 5.016 4.350 -0.000 0.000 0.287 17 T C -0.623 174.105 174.700 0.047 0.000 0.991 17 T CA -0.438 61.730 62.100 0.113 0.000 0.964 17 T CB 1.218 70.116 68.868 0.050 0.000 0.954 17 T HN 0.271 nan 8.240 nan 0.000 0.438 18 L N 2.860 124.077 121.223 -0.010 0.000 2.439 18 L HA 0.633 4.973 4.340 -0.000 0.000 0.270 18 L C 0.982 177.778 176.870 -0.125 0.000 0.972 18 L CA -0.424 54.324 54.840 -0.154 0.000 0.836 18 L CB 1.570 43.367 42.059 -0.436 0.000 1.255 18 L HN 0.948 nan 8.230 nan 0.000 0.404 19 G N 3.339 112.093 108.800 -0.077 0.000 2.583 19 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.292 19 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.292 19 G C 0.367 175.252 174.900 -0.025 0.000 1.203 19 G CA 0.625 45.693 45.100 -0.052 0.000 0.987 19 G HN 1.009 nan 8.290 nan 0.000 0.554 20 N N 0.284 118.969 118.700 -0.024 0.000 2.295 20 N HA 0.384 5.124 4.740 -0.000 0.000 0.221 20 N C 0.311 175.828 175.510 0.011 0.000 1.129 20 N CA 0.563 53.611 53.050 -0.003 0.000 0.836 20 N CB 0.280 38.767 38.487 0.000 0.000 1.040 20 N HN 0.908 nan 8.380 nan 0.000 0.494 21 S N -0.635 115.083 115.700 0.029 0.000 2.536 21 S HA 0.515 4.985 4.470 -0.000 0.000 0.287 21 S C -0.739 173.960 174.600 0.165 0.000 1.101 21 S CA -0.548 57.710 58.200 0.096 0.000 0.950 21 S CB 2.168 65.457 63.200 0.149 0.000 1.056 21 S HN 0.032 nan 8.310 nan 0.000 0.481 22 T N 2.850 117.468 114.554 0.106 0.000 2.886 22 T HA 0.560 4.910 4.350 -0.000 0.000 0.292 22 T C -0.635 174.021 174.700 -0.073 0.000 1.012 22 T CA -0.478 61.657 62.100 0.059 0.000 0.982 22 T CB 0.818 69.699 68.868 0.021 0.000 1.018 22 T HN 0.673 nan 8.240 nan 0.000 0.451 23 I N 2.836 123.294 120.570 -0.187 0.000 2.562 23 I HA 0.624 4.794 4.170 -0.000 0.000 0.301 23 I C 0.435 176.417 176.117 -0.225 0.000 1.003 23 I CA -0.689 60.403 61.300 -0.346 0.000 1.127 23 I CB 2.159 39.705 38.000 -0.757 0.000 1.304 23 I HN 0.712 nan 8.210 nan 0.000 0.446 24 T N 0.661 115.112 114.554 -0.170 0.000 2.896 24 T HA 0.803 5.153 4.350 -0.000 0.000 0.297 24 T C -0.657 174.010 174.700 -0.056 0.000 1.108 24 T CA -0.677 61.364 62.100 -0.098 0.000 1.004 24 T CB 2.070 70.907 68.868 -0.051 0.000 1.159 24 T HN 0.663 nan 8.240 nan 0.000 0.499 25 T N 0.047 114.587 114.554 -0.024 0.000 2.923 25 T HA 0.482 4.832 4.350 -0.000 0.000 0.311 25 T C 0.076 174.783 174.700 0.011 0.000 1.183 25 T CA -0.932 61.180 62.100 0.019 0.000 1.020 25 T CB 2.195 71.099 68.868 0.060 0.000 1.165 25 T HN 0.638 nan 8.240 nan 0.000 0.482 26 Q N -0.066 119.744 119.800 0.016 0.000 2.281 26 Q HA 0.209 4.548 4.340 -0.000 0.000 0.215 26 Q C -0.098 175.913 176.000 0.019 0.000 0.867 26 Q CA 0.269 56.081 55.803 0.014 0.000 0.940 26 Q CB 0.964 29.709 28.738 0.012 0.000 1.111 26 Q HN 0.721 nan 8.270 nan 0.000 0.513 27 E N 1.415 121.630 120.200 0.025 0.000 3.909 27 E HA 0.110 4.460 4.350 -0.000 0.000 0.236 27 E C -1.003 175.618 176.600 0.035 0.000 1.222 27 E CA -0.186 56.231 56.400 0.028 0.000 1.205 27 E CB 1.082 30.798 29.700 0.027 0.000 1.249 27 E HN 0.092 nan 8.360 nan 0.000 0.411 28 S N -0.617 115.105 115.700 0.036 0.000 2.687 28 S HA 0.764 5.234 4.470 -0.000 0.000 0.283 28 S C 0.679 175.300 174.600 0.034 0.000 1.170 28 S CA -0.214 58.012 58.200 0.043 0.000 1.008 28 S CB 2.032 65.260 63.200 0.047 0.000 1.026 28 S HN 0.245 nan 8.310 nan 0.000 0.541 29 A N 2.032 124.872 122.820 0.034 0.000 3.513 29 A HA 0.431 4.751 4.320 -0.000 0.000 0.195 29 A C 0.941 178.538 177.584 0.022 0.000 2.063 29 A CA 0.021 52.075 52.037 0.028 0.000 1.375 29 A CB -1.047 17.972 19.000 0.031 0.000 1.204 29 A HN 0.947 nan 8.150 nan 0.000 0.385 30 N N -2.912 115.797 118.700 0.015 0.000 3.014 30 N HA 0.552 5.292 4.740 -0.000 0.000 0.307 30 N C -1.633 173.886 175.510 0.016 0.000 1.362 30 N CA -0.297 52.761 53.050 0.013 0.000 0.714 30 N CB 1.414 39.902 38.487 0.003 0.000 1.349 30 N HN 0.241 nan 8.380 nan 0.000 0.452 31 V N 1.349 121.268 119.914 0.009 0.000 2.752 31 V HA 0.349 4.469 4.120 -0.000 0.000 0.302 31 V C -1.005 175.069 176.094 -0.033 0.000 1.133 31 V CA -0.722 61.581 62.300 0.004 0.000 0.919 31 V CB 1.655 33.509 31.823 0.051 0.000 1.026 31 V HN 0.238 nan 8.190 nan 0.000 0.429 32 V N 5.288 125.148 119.914 -0.091 0.000 2.481 32 V HA 0.534 4.654 4.120 -0.000 0.000 0.286 32 V C -0.257 175.727 176.094 -0.183 0.000 1.042 32 V CA -0.446 61.771 62.300 -0.138 0.000 0.928 32 V CB 2.046 33.749 31.823 -0.199 0.000 0.986 32 V HN 0.614 nan 8.190 nan 0.000 0.462 33 V N 4.910 124.720 119.914 -0.173 0.000 2.378 33 V HA 0.596 4.716 4.120 -0.000 0.000 0.288 33 V C 1.133 177.087 176.094 -0.233 0.000 1.016 33 V CA 0.259 62.412 62.300 -0.245 0.000 0.840 33 V CB 0.601 32.338 31.823 -0.143 0.000 0.994 33 V HN 1.109 nan 8.190 nan 0.000 0.431 34 G N 4.024 112.647 108.800 -0.294 0.000 2.774 34 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.760 34 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.760 34 G C 0.112 174.825 174.900 -0.313 0.000 1.114 34 G CA 1.249 46.190 45.100 -0.265 0.000 0.849 34 G HN 0.760 nan 8.290 nan 0.000 0.796 35 Y N 1.625 121.884 120.300 -0.067 0.000 2.813 35 Y HA 0.459 5.009 4.550 -0.000 0.000 0.378 35 Y C 1.543 177.433 175.900 -0.017 0.000 1.023 35 Y CA 0.517 58.600 58.100 -0.029 0.000 1.567 35 Y CB 0.425 38.875 38.460 -0.017 0.000 1.492 35 Y HN 1.189 nan 8.280 nan 0.000 0.533 36 G N 0.979 109.805 108.800 0.043 0.000 2.148 36 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 36 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 36 G C 0.170 175.123 174.900 0.088 0.000 0.981 36 G CA -0.449 44.688 45.100 0.061 0.000 0.670 36 G HN 0.396 nan 8.290 nan 0.000 0.528 37 R N -0.648 119.891 120.500 0.065 0.000 2.393 37 R HA 0.316 4.656 4.340 -0.000 0.000 0.315 37 R C -0.214 176.095 176.300 0.015 0.000 0.952 37 R CA -0.843 55.303 56.100 0.078 0.000 0.842 37 R CB 1.234 31.580 30.300 0.077 0.000 1.163 37 R HN 0.224 nan 8.270 nan 0.000 0.450 38 W N 4.600 125.886 121.300 -0.022 0.000 2.202 38 W HA 0.208 4.868 4.660 -0.000 0.000 0.332 38 W C -2.130 174.354 176.519 -0.058 0.000 1.263 38 W CA -1.839 55.478 57.345 -0.046 0.000 1.223 38 W CB 0.827 30.259 29.460 -0.046 0.000 1.128 38 W HN 0.346 nan 8.180 nan 0.000 0.573 39 P HA -0.009 nan 4.420 nan 0.000 0.269 39 P C -1.019 176.282 177.300 0.001 0.000 1.209 39 P CA 0.635 63.683 63.100 -0.086 0.000 0.776 39 P CB 0.639 32.214 31.700 -0.208 0.000 0.876 40 E N 0.647 120.813 120.200 -0.058 0.000 2.429 40 E HA 0.391 4.741 4.350 -0.000 0.000 0.276 40 E C -1.232 175.311 176.600 -0.096 0.000 0.953 40 E CA -0.905 55.469 56.400 -0.043 0.000 0.787 40 E CB 0.731 30.455 29.700 0.039 0.000 1.307 40 E HN 0.182 nan 8.360 nan 0.000 0.458 41 Y N 0.494 120.777 120.300 -0.028 0.000 2.300 41 Y HA 0.235 4.785 4.550 -0.000 0.000 0.328 41 Y C 0.421 176.287 175.900 -0.056 0.000 1.270 41 Y CA -0.724 57.338 58.100 -0.064 0.000 1.352 41 Y CB 0.801 39.227 38.460 -0.056 0.000 1.286 41 Y HN 0.480 nan 8.280 nan 0.000 0.536 42 L N 3.654 124.940 121.223 0.106 0.000 2.499 42 L HA 0.129 4.469 4.340 -0.000 0.000 0.273 42 L C -0.164 176.726 176.870 0.034 0.000 1.195 42 L CA 0.124 54.983 54.840 0.032 0.000 0.882 42 L CB 0.017 42.064 42.059 -0.019 0.000 1.133 42 L HN 0.574 nan 8.230 nan 0.000 0.483 43 R N 3.522 124.040 120.500 0.030 0.000 2.500 43 R HA 0.189 4.529 4.340 -0.000 0.000 0.275 43 R C 0.670 176.977 176.300 0.012 0.000 1.051 43 R CA -0.711 55.403 56.100 0.023 0.000 1.088 43 R CB 0.482 30.799 30.300 0.027 0.000 1.063 43 R HN 0.614 nan 8.270 nan 0.000 0.511 44 D N 1.213 121.617 120.400 0.006 0.000 2.221 44 D HA -0.170 4.470 4.640 -0.000 0.000 0.204 44 D C 0.873 177.178 176.300 0.008 0.000 0.982 44 D CA 1.441 55.444 54.000 0.004 0.000 0.857 44 D CB -0.051 40.750 40.800 0.001 0.000 0.934 44 D HN 0.627 nan 8.370 nan 0.000 0.475 45 D N 0.006 120.413 120.400 0.011 0.000 2.319 45 D HA -0.044 4.595 4.640 -0.000 0.000 0.230 45 D C 0.761 177.070 176.300 0.016 0.000 1.094 45 D CA 0.230 54.238 54.000 0.013 0.000 0.856 45 D CB 0.037 40.844 40.800 0.013 0.000 0.915 45 D HN 0.247 nan 8.370 nan 0.000 0.517 46 E N -0.251 119.959 120.200 0.017 0.000 2.641 46 E HA 0.256 4.606 4.350 -0.000 0.000 0.224 46 E C 0.212 176.824 176.600 0.019 0.000 0.951 46 E CA -0.286 56.127 56.400 0.021 0.000 1.102 46 E CB 1.395 31.111 29.700 0.027 0.000 1.091 46 E HN 0.235 nan 8.360 nan 0.000 0.507 47 A N 0.771 123.598 122.820 0.013 0.000 2.293 47 A HA 0.433 4.753 4.320 -0.000 0.000 0.302 47 A C 0.878 178.472 177.584 0.015 0.000 1.119 47 A CA -0.193 51.849 52.037 0.009 0.000 0.823 47 A CB 0.676 19.677 19.000 0.002 0.000 1.097 47 A HN 0.077 nan 8.150 nan 0.000 0.491 48 T N 0.065 114.629 114.554 0.018 0.000 3.125 48 T HA 0.397 4.747 4.350 -0.000 0.000 0.252 48 T C 1.000 175.720 174.700 0.033 0.000 0.981 48 T CA 0.563 62.679 62.100 0.027 0.000 1.069 48 T CB -0.624 68.265 68.868 0.036 0.000 1.091 48 T HN 1.220 nan 8.240 nan 0.000 0.460 49 A N 2.063 124.903 122.820 0.032 0.000 2.522 49 A HA 0.222 4.542 4.320 -0.000 0.000 0.256 49 A C 0.916 178.522 177.584 0.036 0.000 1.086 49 A CA -0.075 51.991 52.037 0.047 0.000 0.763 49 A CB -0.064 18.960 19.000 0.041 0.000 1.024 49 A HN 0.516 nan 8.150 nan 0.000 0.502 50 E N 1.147 121.374 120.200 0.044 0.000 2.385 50 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 50 E C 0.048 176.668 176.600 0.033 0.000 1.013 50 E CA 0.322 56.743 56.400 0.034 0.000 0.866 50 E CB 0.154 29.875 29.700 0.034 0.000 0.832 50 E HN 0.931 nan 8.360 nan 0.000 0.500 51 D N 0.885 121.313 120.400 0.047 0.000 2.344 51 D HA -0.042 4.598 4.640 -0.000 0.000 0.244 51 D C 0.132 176.453 176.300 0.035 0.000 1.134 51 D CA -0.410 53.618 54.000 0.048 0.000 0.930 51 D CB 0.784 41.628 40.800 0.072 0.000 1.175 51 D HN -0.240 nan 8.370 nan 0.000 0.437 52 Q N 0.747 120.565 119.800 0.029 0.000 2.286 52 Q HA 0.209 4.549 4.340 -0.000 0.000 0.290 52 Q C -2.319 173.692 176.000 0.019 0.000 1.049 52 Q CA -0.595 55.216 55.803 0.014 0.000 0.923 52 Q CB 0.493 29.238 28.738 0.013 0.000 1.183 52 Q HN 0.260 nan 8.270 nan 0.000 0.383 53 P HA 0.274 nan 4.420 nan 0.000 0.278 53 P C -1.157 176.140 177.300 -0.005 0.000 1.266 53 P CA -0.540 62.550 63.100 -0.018 0.000 0.807 53 P CB 1.061 32.722 31.700 -0.065 0.000 1.094 54 T N 1.438 116.001 114.554 0.014 0.000 2.823 54 T HA 0.393 4.743 4.350 -0.000 0.000 0.279 54 T C -0.438 174.307 174.700 0.075 0.000 0.998 54 T CA -0.535 61.597 62.100 0.053 0.000 0.994 54 T CB 0.617 69.538 68.868 0.088 0.000 0.960 54 T HN 0.289 nan 8.240 nan 0.000 0.448 55 Q N 2.476 122.306 119.800 0.050 0.000 2.932 55 Q HA 0.218 4.558 4.340 -0.000 0.000 0.248 55 Q C -2.002 174.066 176.000 0.113 0.000 0.982 55 Q CA -1.791 54.058 55.803 0.077 0.000 0.730 55 Q CB 1.377 30.061 28.738 -0.091 0.000 1.249 55 Q HN 0.397 nan 8.270 nan 0.000 0.476 56 P HA -0.247 nan 4.420 nan 0.000 0.218 56 P C 0.221 177.601 177.300 0.133 0.000 1.146 56 P CA 1.575 64.763 63.100 0.146 0.000 0.820 56 P CB 0.292 32.107 31.700 0.191 0.000 0.778 57 D N -1.932 118.563 120.400 0.159 0.000 3.996 57 D HA -0.266 4.374 4.640 -0.000 0.000 0.140 57 D C 1.262 177.621 176.300 0.098 0.000 0.829 57 D CA 2.670 56.749 54.000 0.132 0.000 1.111 57 D CB -1.281 39.578 40.800 0.099 0.000 0.516 57 D HN -0.021 nan 8.370 nan 0.000 0.517 58 V N -1.797 118.155 119.914 0.064 0.000 2.392 58 V HA -0.022 4.098 4.120 -0.000 0.000 0.249 58 V C 2.416 178.540 176.094 0.051 0.000 1.059 58 V CA 3.169 65.490 62.300 0.035 0.000 1.051 58 V CB -1.589 30.247 31.823 0.021 0.000 0.658 58 V HN 0.715 nan 8.190 nan 0.000 0.455 59 A N -0.757 122.114 122.820 0.085 0.000 2.070 59 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 59 A C 2.319 180.016 177.584 0.188 0.000 1.159 59 A CA 2.439 54.544 52.037 0.113 0.000 0.656 59 A CB -0.698 18.368 19.000 0.110 0.000 0.800 59 A HN 0.588 nan 8.150 nan 0.000 0.453 60 T N -2.688 111.994 114.554 0.213 0.000 3.019 60 T HA 0.094 4.444 4.350 -0.000 0.000 0.247 60 T C 0.200 175.070 174.700 0.283 0.000 0.992 60 T CA 0.510 62.825 62.100 0.358 0.000 1.036 60 T CB -0.020 69.092 68.868 0.406 0.000 1.063 60 T HN 0.327 nan 8.240 nan 0.000 0.476 61 C N 5.240 124.606 119.300 0.110 0.000 2.138 61 C HA 0.680 5.139 4.460 -0.000 0.000 0.398 61 C C 0.493 175.379 174.990 -0.173 0.000 1.029 61 C CA -1.004 57.995 59.018 -0.031 0.000 1.426 61 C CB -2.101 25.614 27.740 -0.041 0.000 1.652 61 C HN 0.547 nan 8.230 nan 0.000 0.486 62 R N -0.226 120.099 120.500 -0.292 0.000 2.766 62 R HA 0.598 4.938 4.340 -0.000 0.000 0.270 62 R C -1.521 174.407 176.300 -0.620 0.000 1.035 62 R CA -0.824 54.999 56.100 -0.461 0.000 0.911 62 R CB 0.592 30.677 30.300 -0.358 0.000 1.243 62 R HN 0.090 nan 8.270 nan 0.000 0.460 63 F N 1.480 121.250 119.950 -0.301 0.000 2.444 63 F HA 0.313 4.840 4.527 -0.000 0.000 0.360 63 F C -0.437 175.174 175.800 -0.315 0.000 1.106 63 F CA 0.033 57.892 58.000 -0.234 0.000 1.170 63 F CB 0.331 39.257 39.000 -0.123 0.000 1.113 63 F HN 0.257 nan 8.300 nan 0.000 0.521 64 Y N 1.278 121.690 120.300 0.187 0.000 2.341 64 Y HA 0.394 4.944 4.550 -0.000 0.000 0.337 64 Y C 0.480 176.440 175.900 0.100 0.000 1.014 64 Y CA -0.867 57.303 58.100 0.117 0.000 1.111 64 Y CB 1.531 40.037 38.460 0.077 0.000 1.194 64 Y HN 0.374 nan 8.280 nan 0.000 0.462 65 T N 5.379 120.059 114.554 0.210 0.000 2.767 65 T HA 0.507 4.857 4.350 -0.000 0.000 0.284 65 T C 0.047 174.800 174.700 0.089 0.000 0.973 65 T CA -0.650 61.515 62.100 0.109 0.000 0.996 65 T CB 0.246 69.153 68.868 0.065 0.000 0.927 65 T HN 0.365 nan 8.240 nan 0.000 0.456 66 L N 2.002 123.244 121.223 0.031 0.000 2.439 66 L HA 0.419 4.759 4.340 -0.000 0.000 0.259 66 L C 1.128 178.027 176.870 0.050 0.000 1.129 66 L CA -0.924 53.934 54.840 0.030 0.000 0.803 66 L CB 0.417 42.446 42.059 -0.050 0.000 1.161 66 L HN 0.617 nan 8.230 nan 0.000 0.462 67 E N 0.997 121.251 120.200 0.089 0.000 2.415 67 E HA 0.034 4.383 4.350 -0.000 0.000 0.263 67 E C -0.648 176.011 176.600 0.099 0.000 0.995 67 E CA -0.378 56.077 56.400 0.090 0.000 0.915 67 E CB 0.770 30.527 29.700 0.095 0.000 0.951 67 E HN 0.541 nan 8.360 nan 0.000 0.449 68 S N 2.229 117.969 115.700 0.067 0.000 2.600 68 S HA 0.249 4.719 4.470 -0.000 0.000 0.265 68 S C -0.019 174.599 174.600 0.030 0.000 1.325 68 S CA -0.486 57.737 58.200 0.038 0.000 1.002 68 S CB 1.260 64.481 63.200 0.034 0.000 0.921 68 S HN 0.522 nan 8.310 nan 0.000 0.554 69 V N -1.072 118.802 119.914 -0.066 0.000 3.001 69 V HA 0.756 4.876 4.120 -0.000 0.000 0.314 69 V C -0.364 175.693 176.094 -0.062 0.000 1.099 69 V CA -0.790 61.439 62.300 -0.117 0.000 0.989 69 V CB 1.705 33.233 31.823 -0.492 0.000 1.040 69 V HN 0.713 nan 8.190 nan 0.000 0.434 70 T N 3.462 118.092 114.554 0.127 0.000 2.767 70 T HA 0.319 4.669 4.350 -0.000 0.000 0.284 70 T C -0.862 174.095 174.700 0.428 0.000 0.973 70 T CA 0.151 62.388 62.100 0.227 0.000 0.996 70 T CB 0.774 69.832 68.868 0.316 0.000 0.927 70 T HN 0.810 nan 8.240 nan 0.000 0.456 71 W N 5.169 126.560 121.300 0.153 0.000 2.387 71 W HA 0.311 4.971 4.660 -0.000 0.000 0.310 71 W C -0.208 176.474 176.519 0.271 0.000 1.181 71 W CA -1.297 56.243 57.345 0.324 0.000 1.333 71 W CB -0.144 29.444 29.460 0.214 0.000 1.286 71 W HN 0.634 nan 8.180 nan 0.000 0.455 72 E N 4.137 124.735 120.200 0.664 0.000 2.227 72 E HA 0.125 4.475 4.350 -0.000 0.000 0.268 72 E C 0.773 177.551 176.600 0.296 0.000 0.990 72 E CA -0.794 55.827 56.400 0.367 0.000 0.856 72 E CB 1.730 31.607 29.700 0.294 0.000 1.159 72 E HN 0.309 nan 8.360 nan 0.000 0.401 73 K N 0.682 121.177 120.400 0.158 0.000 2.362 73 K HA -0.174 4.146 4.320 -0.000 0.000 0.202 73 K C 0.533 177.203 176.600 0.117 0.000 1.045 73 K CA 1.604 57.935 56.287 0.074 0.000 0.936 73 K CB 0.037 32.535 32.500 -0.003 0.000 0.747 73 K HN 0.412 nan 8.250 nan 0.000 0.467 74 D N -1.562 118.925 120.400 0.144 0.000 2.599 74 D HA 0.025 4.665 4.640 -0.000 0.000 0.249 74 D C -0.532 175.818 176.300 0.083 0.000 1.313 74 D CA -0.316 53.745 54.000 0.101 0.000 0.815 74 D CB 0.068 40.902 40.800 0.056 0.000 1.077 74 D HN -0.288 nan 8.370 nan 0.000 0.492 75 S N 2.129 117.919 115.700 0.150 0.000 2.537 75 S HA 0.157 4.627 4.470 -0.000 0.000 0.286 75 S C -1.572 172.925 174.600 -0.171 0.000 1.299 75 S CA -0.497 57.676 58.200 -0.044 0.000 1.067 75 S CB 1.523 64.740 63.200 0.028 0.000 0.864 75 S HN 0.141 nan 8.310 nan 0.000 0.494 76 P HA 0.227 nan 4.420 nan 0.000 0.217 76 P C 0.664 177.791 177.300 -0.289 0.000 1.153 76 P CA 0.627 63.599 63.100 -0.213 0.000 0.843 76 P CB 0.169 31.792 31.700 -0.128 0.000 0.794 77 G N -2.805 105.655 108.800 -0.567 0.000 2.341 77 G HA2 0.320 4.280 3.960 -0.000 0.000 0.293 77 G HA3 0.320 4.280 3.960 -0.000 0.000 0.293 77 G C -2.118 172.430 174.900 -0.586 0.000 1.298 77 G CA -0.881 43.964 45.100 -0.424 0.000 0.868 77 G HN -0.070 nan 8.290 nan 0.000 0.540 78 W N -1.257 120.173 121.300 0.217 0.000 3.075 78 W HA 0.632 5.292 4.660 -0.000 0.000 0.334 78 W C -1.181 175.300 176.519 -0.063 0.000 1.243 78 W CA -0.724 56.513 57.345 -0.180 0.000 1.170 78 W CB 2.203 31.436 29.460 -0.378 0.000 1.452 78 W HN 1.045 nan 8.180 nan 0.000 0.572 79 W N 0.444 121.519 121.300 -0.375 0.000 3.074 79 W HA 0.777 5.437 4.660 -0.000 0.000 0.332 79 W C -2.339 173.989 176.519 -0.318 0.000 1.253 79 W CA -1.714 55.523 57.345 -0.179 0.000 1.180 79 W CB 0.905 30.201 29.460 -0.273 0.000 1.445 79 W HN 0.331 nan 8.180 nan 0.000 0.573 80 W N 2.762 124.202 121.300 0.235 0.000 3.138 80 W HA 0.339 4.999 4.660 -0.000 0.000 0.331 80 W C -0.508 175.952 176.519 -0.099 0.000 1.166 80 W CA -1.133 56.175 57.345 -0.062 0.000 1.212 80 W CB 2.689 32.052 29.460 -0.162 0.000 1.399 80 W HN 0.077 nan 8.180 nan 0.000 0.514 81 K N 1.628 121.966 120.400 -0.104 0.000 2.118 81 K HA 0.373 4.693 4.320 -0.000 0.000 0.264 81 K C 0.171 176.418 176.600 -0.588 0.000 1.000 81 K CA -0.424 55.672 56.287 -0.318 0.000 0.929 81 K CB 1.228 33.326 32.500 -0.670 0.000 1.021 81 K HN 0.331 nan 8.250 nan 0.000 0.463 82 F N 2.675 122.344 119.950 -0.469 0.000 2.389 82 F HA 0.044 4.571 4.527 -0.000 0.000 0.275 82 F C -0.694 174.911 175.800 -0.326 0.000 1.009 82 F CA 0.549 58.195 58.000 -0.590 0.000 1.187 82 F CB -0.534 37.646 39.000 -1.366 0.000 1.139 82 F HN 0.478 nan 8.300 nan 0.000 0.613 83 P HA -0.252 nan 4.420 nan 0.000 0.218 83 P C -0.074 177.246 177.300 0.034 0.000 1.154 83 P CA 1.697 64.888 63.100 0.152 0.000 0.872 83 P CB -0.524 31.282 31.700 0.176 0.000 0.790 84 D N -1.306 119.083 120.400 -0.017 0.000 2.425 84 D HA 0.328 4.968 4.640 -0.000 0.000 0.247 84 D C 0.866 177.055 176.300 -0.184 0.000 1.147 84 D CA 0.821 54.803 54.000 -0.030 0.000 0.879 84 D CB 0.175 41.045 40.800 0.118 0.000 1.179 84 D HN 0.277 nan 8.370 nan 0.000 0.456 85 A N 2.830 125.570 122.820 -0.134 0.000 3.515 85 A HA -0.136 4.183 4.320 -0.000 0.000 0.199 85 A C 0.991 178.490 177.584 -0.142 0.000 0.783 85 A CA 0.299 52.196 52.037 -0.233 0.000 2.179 85 A CB -1.623 16.974 19.000 -0.672 0.000 0.552 85 A HN 0.509 nan 8.150 nan 0.000 0.611 86 L N 0.556 121.748 121.223 -0.051 0.000 2.858 86 L HA 0.148 4.488 4.340 -0.000 0.000 0.251 86 L C 1.939 178.897 176.870 0.145 0.000 1.149 86 L CA 0.715 55.580 54.840 0.041 0.000 0.955 86 L CB 0.180 42.298 42.059 0.098 0.000 1.289 86 L HN 0.636 nan 8.230 nan 0.000 0.542 87 K N -1.043 119.422 120.400 0.109 0.000 2.442 87 K HA -0.121 4.199 4.320 -0.000 0.000 0.199 87 K C 0.258 177.014 176.600 0.261 0.000 1.044 87 K CA 1.210 57.584 56.287 0.144 0.000 0.941 87 K CB 0.037 32.621 32.500 0.139 0.000 0.759 87 K HN 0.167 nan 8.250 nan 0.000 0.472 88 D N 0.310 120.810 120.400 0.165 0.000 2.479 88 D HA 0.109 4.749 4.640 -0.000 0.000 0.218 88 D C -0.336 176.004 176.300 0.066 0.000 1.177 88 D CA 0.001 54.085 54.000 0.141 0.000 0.830 88 D CB 0.444 41.315 40.800 0.117 0.000 1.014 88 D HN 0.138 nan 8.370 nan 0.000 0.503 89 M N 1.094 120.686 119.600 -0.013 0.000 2.201 89 M HA 0.268 4.747 4.480 -0.000 0.000 0.345 89 M C 1.424 177.651 176.300 -0.123 0.000 1.352 89 M CA -0.103 55.072 55.300 -0.210 0.000 1.218 89 M CB -0.004 32.158 32.600 -0.731 0.000 1.512 89 M HN 0.078 nan 8.290 nan 0.000 0.447 90 G N 3.650 112.507 108.800 0.094 0.000 2.660 90 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.338 90 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.338 90 G C 0.844 175.858 174.900 0.191 0.000 1.336 90 G CA 0.404 45.624 45.100 0.201 0.000 0.990 90 G HN 0.679 nan 8.290 nan 0.000 0.537 91 L N -0.191 121.181 121.223 0.249 0.000 2.395 91 L HA 0.194 4.534 4.340 -0.000 0.000 0.218 91 L C 2.512 179.502 176.870 0.200 0.000 1.130 91 L CA 0.883 55.839 54.840 0.193 0.000 0.826 91 L CB -0.289 41.871 42.059 0.169 0.000 0.941 91 L HN 0.460 nan 8.230 nan 0.000 0.451 92 F N 0.816 120.854 119.950 0.147 0.000 2.146 92 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 92 F C 2.170 178.026 175.800 0.093 0.000 1.096 92 F CA 1.530 59.618 58.000 0.148 0.000 1.275 92 F CB -0.416 38.644 39.000 0.099 0.000 1.008 92 F HN -0.018 nan 8.300 nan 0.000 0.480 93 G N -0.436 108.435 108.800 0.118 0.000 2.394 93 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.215 93 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.215 93 G C 1.479 176.497 174.900 0.198 0.000 1.165 93 G CA 0.426 45.595 45.100 0.114 0.000 0.784 93 G HN 0.290 nan 8.290 nan 0.000 0.535 94 Q N 0.818 120.725 119.800 0.177 0.000 2.084 94 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 94 Q C 2.412 178.541 176.000 0.216 0.000 0.978 94 Q CA 0.871 56.821 55.803 0.245 0.000 0.844 94 Q CB -0.533 28.314 28.738 0.182 0.000 0.898 94 Q HN 0.450 nan 8.270 nan 0.000 0.426 95 N N 0.096 118.760 118.700 -0.060 0.000 2.223 95 N HA -0.082 4.658 4.740 -0.000 0.000 0.185 95 N C 1.818 177.177 175.510 -0.252 0.000 1.016 95 N CA 0.828 53.683 53.050 -0.324 0.000 0.863 95 N CB -0.087 37.766 38.487 -1.058 0.000 0.983 95 N HN 0.298 nan 8.380 nan 0.000 0.429 96 M N -0.484 118.978 119.600 -0.229 0.000 2.086 96 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 96 M C 1.716 178.034 176.300 0.031 0.000 1.067 96 M CA 1.533 56.716 55.300 -0.195 0.000 1.116 96 M CB -0.353 31.953 32.600 -0.489 0.000 1.348 96 M HN 0.100 nan 8.290 nan 0.000 0.407 97 Y N -1.343 119.041 120.300 0.140 0.000 2.224 97 Y HA -0.253 4.297 4.550 -0.000 0.000 0.289 97 Y C 1.911 177.770 175.900 -0.069 0.000 1.146 97 Y CA 1.678 59.868 58.100 0.150 0.000 1.182 97 Y CB -0.435 38.001 38.460 -0.040 0.000 0.983 97 Y HN 0.188 nan 8.280 nan 0.000 0.524 98 Y N -1.857 118.525 120.300 0.137 0.000 2.544 98 Y HA 0.007 4.557 4.550 -0.000 0.000 0.286 98 Y C 0.211 175.990 175.900 -0.201 0.000 1.141 98 Y CA 0.394 58.450 58.100 -0.074 0.000 1.299 98 Y CB -0.203 38.117 38.460 -0.235 0.000 1.030 98 Y HN 0.088 nan 8.280 nan 0.000 0.543 99 H N -2.994 116.190 119.070 0.190 0.000 2.569 99 H HA 0.140 4.696 4.556 -0.000 0.000 0.357 99 H C 0.189 175.660 175.328 0.239 0.000 1.153 99 H CA -0.903 55.265 56.048 0.200 0.000 1.193 99 H CB 1.010 30.883 29.762 0.186 0.000 1.602 99 H HN -0.055 nan 8.280 nan 0.000 0.523 100 Y N 1.996 122.437 120.300 0.236 0.000 2.243 100 Y HA 0.186 4.736 4.550 -0.000 0.000 0.293 100 Y C -0.475 175.518 175.900 0.156 0.000 1.124 100 Y CA 1.042 59.240 58.100 0.163 0.000 1.159 100 Y CB 0.199 38.733 38.460 0.122 0.000 1.008 100 Y HN 0.368 nan 8.280 nan 0.000 0.527 101 L N 0.514 121.710 121.223 -0.045 0.000 2.346 101 L HA 0.717 5.057 4.340 -0.000 0.000 0.274 101 L C 0.072 176.906 176.870 -0.061 0.000 1.007 101 L CA -0.620 54.095 54.840 -0.209 0.000 0.818 101 L CB 1.991 43.866 42.059 -0.306 0.000 1.284 101 L HN 0.173 nan 8.230 nan 0.000 0.424 102 G N 1.408 110.127 108.800 -0.135 0.000 2.690 102 G HA2 0.732 4.692 3.960 -0.000 0.000 0.291 102 G HA3 0.732 4.692 3.960 -0.000 0.000 0.291 102 G C -1.988 172.696 174.900 -0.359 0.000 1.403 102 G CA -0.578 44.368 45.100 -0.256 0.000 0.864 102 G HN 0.525 nan 8.290 nan 0.000 0.480 103 R N -0.165 120.019 120.500 -0.527 0.000 2.536 103 R HA 0.663 5.003 4.340 -0.000 0.000 0.269 103 R C -1.487 174.513 176.300 -0.500 0.000 1.113 103 R CA -0.354 55.328 56.100 -0.696 0.000 0.948 103 R CB 1.679 31.497 30.300 -0.804 0.000 1.237 103 R HN 1.334 nan 8.270 nan 0.000 0.441 104 A N 1.960 124.580 122.820 -0.334 0.000 2.608 104 A HA 0.751 5.071 4.320 -0.000 0.000 0.292 104 A C -1.206 176.163 177.584 -0.359 0.000 1.066 104 A CA -0.307 51.528 52.037 -0.336 0.000 0.676 104 A CB 1.675 20.489 19.000 -0.310 0.000 1.277 104 A HN 0.799 nan 8.150 nan 0.000 0.413 105 G N -1.085 107.380 108.800 -0.558 0.000 2.597 105 G HA2 0.708 4.668 3.960 -0.000 0.000 0.317 105 G HA3 0.708 4.668 3.960 -0.000 0.000 0.317 105 G C -1.489 172.906 174.900 -0.841 0.000 1.230 105 G CA -0.581 44.231 45.100 -0.479 0.000 0.996 105 G HN 0.690 nan 8.290 nan 0.000 0.490 106 Y N -1.753 118.441 120.300 -0.177 0.000 2.571 106 Y HA 0.513 5.063 4.550 -0.000 0.000 0.341 106 Y C 0.064 175.821 175.900 -0.239 0.000 1.076 106 Y CA -0.833 57.150 58.100 -0.195 0.000 1.029 106 Y CB 2.460 40.824 38.460 -0.160 0.000 1.308 106 Y HN 0.445 nan 8.280 nan 0.000 0.461 107 T N 3.915 118.460 114.554 -0.015 0.000 2.770 107 T HA 0.602 4.952 4.350 -0.000 0.000 0.283 107 T C -0.542 174.208 174.700 0.084 0.000 0.988 107 T CA -0.403 61.693 62.100 -0.007 0.000 0.957 107 T CB 0.083 68.983 68.868 0.053 0.000 0.930 107 T HN 0.341 nan 8.240 nan 0.000 0.443 108 I N 3.517 124.087 120.570 0.001 0.000 2.354 108 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 108 I C 0.091 176.235 176.117 0.045 0.000 0.989 108 I CA -0.742 60.540 61.300 -0.031 0.000 1.188 108 I CB 1.213 39.117 38.000 -0.161 0.000 1.342 108 I HN 0.565 nan 8.210 nan 0.000 0.457 109 H N 6.716 125.737 119.070 -0.080 0.000 2.887 109 H HA 0.392 4.948 4.556 -0.000 0.000 0.300 109 H C -1.578 173.667 175.328 -0.139 0.000 1.038 109 H CA -0.559 55.417 56.048 -0.119 0.000 1.352 109 H CB 1.548 31.198 29.762 -0.187 0.000 1.473 109 H HN 0.279 nan 8.280 nan 0.000 0.503 110 V N 5.911 125.598 119.914 -0.379 0.000 2.461 110 V HA 0.123 4.243 4.120 -0.000 0.000 0.275 110 V C -0.149 175.680 176.094 -0.441 0.000 1.047 110 V CA -0.256 61.840 62.300 -0.340 0.000 0.955 110 V CB 1.421 33.116 31.823 -0.213 0.000 0.988 110 V HN 0.744 nan 8.190 nan 0.000 0.471 111 Q N 3.456 123.048 119.800 -0.348 0.000 2.316 111 Q HA 0.665 5.005 4.340 -0.000 0.000 0.264 111 Q C -0.780 175.133 176.000 -0.144 0.000 0.987 111 Q CA -0.318 55.323 55.803 -0.270 0.000 0.852 111 Q CB 2.233 30.841 28.738 -0.217 0.000 1.287 111 Q HN 0.739 nan 8.270 nan 0.000 0.448 112 C N 4.316 123.565 119.300 -0.085 0.000 2.982 112 C HA 0.397 4.857 4.460 -0.000 0.000 0.372 112 C C -1.530 173.465 174.990 0.009 0.000 1.061 112 C CA -0.670 58.338 59.018 -0.016 0.000 1.309 112 C CB -0.034 27.740 27.740 0.057 0.000 1.766 112 C HN 1.014 nan 8.230 nan 0.000 0.504 113 N N 4.259 122.944 118.700 -0.026 0.000 2.417 113 N HA 0.819 5.559 4.740 -0.000 0.000 0.300 113 N C -0.165 175.290 175.510 -0.091 0.000 1.102 113 N CA -0.161 52.869 53.050 -0.033 0.000 0.886 113 N CB 2.442 40.908 38.487 -0.034 0.000 1.203 113 N HN 0.745 nan 8.380 nan 0.000 0.496 114 A N 1.090 123.842 122.820 -0.113 0.000 3.785 114 A HA 0.739 5.059 4.320 -0.000 0.000 0.171 114 A C -0.578 176.897 177.584 -0.181 0.000 0.708 114 A CA 0.058 51.916 52.037 -0.300 0.000 0.959 114 A CB 0.254 19.058 19.000 -0.327 0.000 1.828 114 A HN 0.922 nan 8.150 nan 0.000 0.804 115 S N -1.484 114.189 115.700 -0.045 0.000 2.638 115 S HA 0.460 4.930 4.470 -0.000 0.000 0.274 115 S C -0.232 174.528 174.600 0.265 0.000 1.157 115 S CA -0.463 57.846 58.200 0.181 0.000 0.826 115 S CB 1.434 64.823 63.200 0.315 0.000 1.139 115 S HN 0.426 nan 8.310 nan 0.000 0.474 116 K N 0.230 120.792 120.400 0.269 0.000 2.519 116 K HA 0.040 4.360 4.320 -0.000 0.000 0.196 116 K C 0.061 176.705 176.600 0.073 0.000 1.041 116 K CA 1.031 57.410 56.287 0.152 0.000 0.954 116 K CB -0.593 31.965 32.500 0.096 0.000 0.774 116 K HN 0.666 nan 8.250 nan 0.000 0.480 117 F N -0.567 119.419 119.950 0.061 0.000 2.653 117 F HA 0.179 4.706 4.527 -0.000 0.000 0.304 117 F C 0.589 176.343 175.800 -0.076 0.000 1.092 117 F CA -0.564 57.423 58.000 -0.021 0.000 1.279 117 F CB -0.122 38.823 39.000 -0.092 0.000 1.044 117 F HN -0.049 nan 8.300 nan 0.000 0.564 118 H N 0.194 119.347 119.070 0.138 0.000 2.559 118 H HA 0.611 5.167 4.556 -0.000 0.000 0.343 118 H C -0.127 175.221 175.328 0.033 0.000 1.209 118 H CA -0.642 55.459 56.048 0.088 0.000 1.287 118 H CB 1.102 30.889 29.762 0.041 0.000 1.650 118 H HN 0.097 nan 8.280 nan 0.000 0.567 119 Q N 0.251 120.129 119.800 0.131 0.000 2.435 119 Q HA 0.691 5.031 4.340 -0.000 0.000 0.282 119 Q C -1.134 174.888 176.000 0.036 0.000 1.020 119 Q CA -1.297 54.547 55.803 0.069 0.000 0.820 119 Q CB 3.060 31.817 28.738 0.031 0.000 1.436 119 Q HN 0.901 nan 8.270 nan 0.000 0.395 120 G N -0.441 108.424 108.800 0.109 0.000 2.347 120 G HA2 0.394 4.354 3.960 -0.000 0.000 0.303 120 G HA3 0.394 4.354 3.960 -0.000 0.000 0.303 120 G C -1.985 173.161 174.900 0.411 0.000 1.481 120 G CA -0.217 45.018 45.100 0.225 0.000 0.914 120 G HN 0.893 nan 8.290 nan 0.000 0.638 121 C N 1.240 120.865 119.300 0.543 0.000 2.607 121 C HA 0.746 5.206 4.460 -0.000 0.000 0.350 121 C C -0.443 174.850 174.990 0.506 0.000 1.101 121 C CA -0.621 58.675 59.018 0.463 0.000 1.282 121 C CB -0.258 27.655 27.740 0.289 0.000 1.825 121 C HN 0.755 nan 8.230 nan 0.000 0.460 122 L N 5.546 127.005 121.223 0.394 0.000 2.309 122 L HA 0.593 4.933 4.340 -0.000 0.000 0.282 122 L C -0.247 176.790 176.870 0.278 0.000 1.036 122 L CA -0.712 54.272 54.840 0.240 0.000 0.806 122 L CB 1.508 43.554 42.059 -0.022 0.000 1.220 122 L HN 0.529 nan 8.230 nan 0.000 0.429 123 L N 4.347 125.652 121.223 0.137 0.000 2.289 123 L HA 0.517 4.857 4.340 -0.000 0.000 0.285 123 L C -0.661 176.107 176.870 -0.169 0.000 1.049 123 L CA -0.034 54.556 54.840 -0.415 0.000 0.804 123 L CB 1.572 43.225 42.059 -0.676 0.000 1.195 123 L HN 0.272 nan 8.230 nan 0.000 0.428 124 V N 6.330 126.120 119.914 -0.207 0.000 2.350 124 V HA 0.585 4.705 4.120 -0.000 0.000 0.285 124 V C -0.463 175.599 176.094 -0.054 0.000 1.014 124 V CA -0.506 61.757 62.300 -0.062 0.000 0.831 124 V CB 1.506 33.295 31.823 -0.056 0.000 1.000 124 V HN 0.655 nan 8.190 nan 0.000 0.433 125 V N 1.764 121.689 119.914 0.018 0.000 2.823 125 V HA 0.603 4.723 4.120 -0.000 0.000 0.312 125 V C -0.340 175.795 176.094 0.069 0.000 1.072 125 V CA -0.728 61.597 62.300 0.042 0.000 0.937 125 V CB 1.831 33.685 31.823 0.052 0.000 1.013 125 V HN 0.764 nan 8.190 nan 0.000 0.430 126 C N 3.190 122.499 119.300 0.015 0.000 2.271 126 C HA 0.657 5.117 4.460 -0.000 0.000 0.323 126 C C 0.262 175.194 174.990 -0.097 0.000 1.245 126 C CA -0.542 58.477 59.018 0.002 0.000 1.548 126 C CB 0.443 28.038 27.740 -0.242 0.000 2.214 126 C HN 0.702 nan 8.230 nan 0.000 0.477 127 V N 6.531 126.370 119.914 -0.125 0.000 2.333 127 V HA 0.281 4.401 4.120 -0.000 0.000 0.274 127 V C -2.225 173.705 176.094 -0.274 0.000 1.028 127 V CA -1.445 60.509 62.300 -0.576 0.000 0.851 127 V CB 1.002 32.478 31.823 -0.578 0.000 1.000 127 V HN 0.673 nan 8.190 nan 0.000 0.456 128 P HA 0.232 nan 4.420 nan 0.000 0.276 128 P C 0.075 177.350 177.300 -0.042 0.000 1.230 128 P CA 0.035 63.123 63.100 -0.020 0.000 0.776 128 P CB 0.400 32.110 31.700 0.016 0.000 0.888 129 E N 1.634 121.860 120.200 0.043 0.000 2.246 129 E HA -0.208 4.142 4.350 -0.000 0.000 0.211 129 E C -0.496 176.112 176.600 0.014 0.000 1.278 129 E CA 0.638 57.078 56.400 0.067 0.000 0.694 129 E CB -1.659 28.087 29.700 0.077 0.000 1.166 129 E HN 0.472 nan 8.360 nan 0.000 0.370 130 A N 2.422 125.233 122.820 -0.015 0.000 3.091 130 A HA 0.217 4.537 4.320 -0.000 0.000 0.264 130 A C 0.424 177.982 177.584 -0.044 0.000 1.673 130 A CA 0.107 52.103 52.037 -0.069 0.000 1.362 130 A CB -0.085 18.837 19.000 -0.130 0.000 1.137 130 A HN 0.368 nan 8.150 nan 0.000 0.617 131 E N 1.544 121.741 120.200 -0.004 0.000 2.417 131 E HA 0.252 4.602 4.350 -0.000 0.000 0.261 131 E C -0.156 176.426 176.600 -0.030 0.000 1.000 131 E CA 0.309 56.712 56.400 0.005 0.000 0.919 131 E CB 0.319 30.030 29.700 0.018 0.000 0.955 131 E HN 0.640 nan 8.360 nan 0.000 0.455 132 M N 2.574 122.150 119.600 -0.041 0.000 2.537 132 M HA 0.404 4.884 4.480 -0.000 0.000 0.324 132 M C 0.360 176.644 176.300 -0.025 0.000 1.187 132 M CA -0.658 54.600 55.300 -0.070 0.000 0.993 132 M CB 2.055 34.569 32.600 -0.144 0.000 1.666 132 M HN 0.555 nan 8.290 nan 0.000 0.461 133 G N 0.155 108.942 108.800 -0.023 0.000 2.451 133 G HA2 0.446 4.406 3.960 -0.000 0.000 0.303 133 G HA3 0.446 4.406 3.960 -0.000 0.000 0.303 133 G C -1.195 173.713 174.900 0.013 0.000 1.166 133 G CA -0.439 44.661 45.100 0.000 0.000 0.884 133 G HN 0.822 nan 8.290 nan 0.000 0.514 134 C N 0.325 119.637 119.300 0.020 0.000 2.459 134 C HA 0.505 4.965 4.460 -0.000 0.000 0.374 134 C C 2.146 177.153 174.990 0.028 0.000 1.241 134 C CA -0.246 58.789 59.018 0.029 0.000 2.352 134 C CB 0.980 28.736 27.740 0.027 0.000 2.490 134 C HN 0.767 nan 8.230 nan 0.000 0.583 135 S N 1.415 117.135 115.700 0.035 0.000 2.371 135 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 135 S C 0.845 175.459 174.600 0.024 0.000 1.029 135 S CA 1.108 59.328 58.200 0.033 0.000 0.978 135 S CB -0.162 63.060 63.200 0.037 0.000 0.833 135 S HN 0.908 nan 8.310 nan 0.000 0.466 136 T N 2.559 117.127 114.554 0.024 0.000 2.739 136 T HA 0.217 4.567 4.350 -0.000 0.000 0.298 136 T C 1.252 175.962 174.700 0.017 0.000 0.929 136 T CA -0.112 61.999 62.100 0.018 0.000 1.014 136 T CB 1.204 70.083 68.868 0.018 0.000 0.914 136 T HN -0.060 nan 8.240 nan 0.000 0.509 137 V N 2.969 122.891 119.914 0.014 0.000 2.453 137 V HA -0.168 3.952 4.120 -0.000 0.000 0.252 137 V C 1.901 178.002 176.094 0.012 0.000 1.068 137 V CA 2.093 64.401 62.300 0.012 0.000 1.070 137 V CB -0.258 31.572 31.823 0.010 0.000 0.664 137 V HN 0.911 nan 8.190 nan 0.000 0.461 138 D N -1.350 119.056 120.400 0.011 0.000 2.463 138 D HA 0.263 4.903 4.640 -0.000 0.000 0.224 138 D C 0.577 176.884 176.300 0.011 0.000 1.174 138 D CA 0.458 54.464 54.000 0.010 0.000 0.829 138 D CB 0.105 40.910 40.800 0.008 0.000 0.993 138 D HN 0.331 nan 8.370 nan 0.000 0.497 139 G N -0.287 108.521 108.800 0.014 0.000 2.887 139 G HA2 0.648 4.608 3.960 -0.000 0.000 0.277 139 G HA3 0.648 4.608 3.960 -0.000 0.000 0.277 139 G C -0.520 174.391 174.900 0.018 0.000 1.346 139 G CA -0.492 44.617 45.100 0.015 0.000 1.058 139 G HN 0.238 nan 8.290 nan 0.000 0.535 140 T N -2.736 111.831 114.554 0.021 0.000 2.906 140 T HA 0.629 4.979 4.350 -0.000 0.000 0.295 140 T C 0.241 174.961 174.700 0.033 0.000 1.075 140 T CA -0.163 61.952 62.100 0.025 0.000 1.005 140 T CB 1.190 70.071 68.868 0.022 0.000 1.136 140 T HN 1.286 nan 8.240 nan 0.000 0.498 141 V N 0.559 120.498 119.914 0.040 0.000 3.385 141 V HA 0.613 4.733 4.120 -0.000 0.000 0.301 141 V C 0.110 176.240 176.094 0.060 0.000 1.082 141 V CA -0.785 61.548 62.300 0.054 0.000 1.085 141 V CB 0.343 32.204 31.823 0.063 0.000 1.152 141 V HN 0.948 nan 8.190 nan 0.000 0.465 142 N N -0.482 118.265 118.700 0.078 0.000 2.404 142 N HA 0.339 5.079 4.740 -0.000 0.000 0.297 142 N C 0.551 176.128 175.510 0.111 0.000 1.163 142 N CA -0.343 52.762 53.050 0.092 0.000 0.864 142 N CB 1.810 40.369 38.487 0.120 0.000 1.247 142 N HN 0.933 nan 8.380 nan 0.000 0.510 143 E N 0.089 120.361 120.200 0.119 0.000 2.152 143 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 143 E C 1.316 177.988 176.600 0.121 0.000 0.983 143 E CA 1.558 58.040 56.400 0.136 0.000 0.818 143 E CB -0.226 29.554 29.700 0.135 0.000 0.758 143 E HN 0.711 nan 8.360 nan 0.000 0.467 144 H N -0.889 118.201 119.070 0.033 0.000 2.387 144 H HA 0.034 4.589 4.556 -0.000 0.000 0.299 144 H C 1.804 177.128 175.328 -0.008 0.000 1.090 144 H CA 2.040 58.089 56.048 0.002 0.000 1.332 144 H CB -0.364 29.394 29.762 -0.007 0.000 1.386 144 H HN 0.256 nan 8.280 nan 0.000 0.516 145 G N -0.354 108.493 108.800 0.078 0.000 2.509 145 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.218 145 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.218 145 G C 1.483 176.419 174.900 0.060 0.000 1.124 145 G CA 0.635 45.758 45.100 0.038 0.000 0.776 145 G HN 0.403 nan 8.290 nan 0.000 0.547 146 L N -0.708 120.553 121.223 0.063 0.000 2.221 146 L HA 0.270 4.610 4.340 -0.000 0.000 0.202 146 L C 1.162 178.073 176.870 0.069 0.000 1.074 146 L CA 0.605 55.525 54.840 0.134 0.000 0.795 146 L CB 0.264 42.394 42.059 0.118 0.000 0.960 146 L HN 0.271 nan 8.230 nan 0.000 0.458 147 S N -0.966 114.666 115.700 -0.113 0.000 2.537 147 S HA 0.283 4.753 4.470 -0.000 0.000 0.271 147 S C -0.788 173.654 174.600 -0.264 0.000 1.148 147 S CA -0.641 57.424 58.200 -0.224 0.000 0.868 147 S CB 1.626 64.681 63.200 -0.242 0.000 1.115 147 S HN 0.217 nan 8.310 nan 0.000 0.461 148 E N 2.190 122.207 120.200 -0.307 0.000 2.869 148 E HA 0.373 4.723 4.350 -0.000 0.000 0.207 148 E C 0.982 177.509 176.600 -0.122 0.000 0.986 148 E CA 0.070 56.332 56.400 -0.229 0.000 1.131 148 E CB 0.652 30.172 29.700 -0.298 0.000 1.098 148 E HN 1.058 nan 8.360 nan 0.000 0.459 149 G N 2.038 110.778 108.800 -0.099 0.000 2.609 149 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.288 149 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.288 149 G C 0.496 175.395 174.900 -0.001 0.000 1.211 149 G CA 0.525 45.599 45.100 -0.043 0.000 0.963 149 G HN 0.374 nan 8.290 nan 0.000 0.541 150 E N 0.570 120.797 120.200 0.044 0.000 4.019 150 E HA 0.403 4.752 4.350 -0.000 0.000 0.547 150 E C 1.817 178.509 176.600 0.153 0.000 0.480 150 E CA 0.949 57.434 56.400 0.141 0.000 3.361 150 E CB -0.310 29.450 29.700 0.100 0.000 2.299 150 E HN 1.745 nan 8.360 nan 0.000 0.456 151 T N -1.178 113.464 114.554 0.146 0.000 13.957 151 T HA -0.309 4.041 4.350 -0.000 0.000 0.419 151 T C 0.063 174.650 174.700 -0.187 0.000 1.441 151 T CA 0.858 62.963 62.100 0.009 0.000 2.339 151 T CB -1.711 67.101 68.868 -0.094 0.000 2.770 151 T HN 1.799 nan 8.240 nan 0.000 0.371 152 A N -0.082 122.413 122.820 -0.541 0.000 1.923 152 A HA 0.473 4.793 4.320 -0.000 0.000 0.322 152 A C -0.581 176.454 177.584 -0.915 0.000 0.702 152 A CA -0.096 51.251 52.037 -1.149 0.000 0.530 152 A CB -0.046 17.990 19.000 -1.607 0.000 1.493 152 A HN 0.930 nan 8.150 nan 0.000 0.353 153 K N 1.287 120.920 120.400 -1.278 0.000 2.126 153 K HA 0.500 4.820 4.320 -0.000 0.000 0.257 153 K C -0.271 175.602 176.600 -1.211 0.000 1.007 153 K CA -0.216 55.231 56.287 -1.400 0.000 0.928 153 K CB 1.057 32.172 32.500 -2.309 0.000 1.013 153 K HN 0.627 nan 8.250 nan 0.000 0.473 154 K N 1.443 121.322 120.400 -0.868 0.000 2.221 154 K HA 0.326 4.646 4.320 -0.000 0.000 0.258 154 K C -0.364 176.004 176.600 -0.387 0.000 0.944 154 K CA -0.659 55.279 56.287 -0.581 0.000 0.823 154 K CB 0.865 33.137 32.500 -0.381 0.000 1.113 154 K HN 0.218 nan 8.250 nan 0.000 0.431 155 F N 0.557 120.410 119.950 -0.161 0.000 2.390 155 F HA 0.207 4.734 4.527 -0.000 0.000 0.307 155 F C 1.170 176.914 175.800 -0.094 0.000 1.227 155 F CA 0.174 58.191 58.000 0.027 0.000 1.179 155 F CB 1.189 40.190 39.000 0.001 0.000 1.280 155 F HN 0.393 nan 8.300 nan 0.000 0.548 156 S N -0.551 115.275 115.700 0.210 0.000 2.599 156 S HA 0.685 5.154 4.470 -0.000 0.000 0.287 156 S C 0.193 174.806 174.600 0.021 0.000 1.105 156 S CA -0.180 58.056 58.200 0.061 0.000 0.899 156 S CB 1.560 64.795 63.200 0.058 0.000 1.100 156 S HN 0.734 nan 8.310 nan 0.000 0.482 157 A N 1.959 124.771 122.820 -0.013 0.000 2.169 157 A HA 0.345 4.665 4.320 -0.000 0.000 0.212 157 A C 0.893 178.464 177.584 -0.021 0.000 1.153 157 A CA 1.026 53.044 52.037 -0.031 0.000 0.756 157 A CB -0.669 18.311 19.000 -0.032 0.000 0.813 157 A HN 0.927 nan 8.150 nan 0.000 0.471 158 T N -3.118 111.433 114.554 -0.006 0.000 2.888 158 T HA 0.596 4.946 4.350 -0.000 0.000 0.288 158 T C 0.424 175.130 174.700 0.009 0.000 1.063 158 T CA -0.245 61.853 62.100 -0.002 0.000 1.010 158 T CB 1.131 69.999 68.868 -0.001 0.000 1.214 158 T HN 0.416 nan 8.240 nan 0.000 0.533 159 G N 1.150 109.954 108.800 0.008 0.000 2.432 159 G HA2 0.462 4.422 3.960 -0.000 0.000 0.239 159 G HA3 0.462 4.422 3.960 -0.000 0.000 0.239 159 G C 0.204 175.116 174.900 0.020 0.000 1.291 159 G CA -0.250 44.859 45.100 0.015 0.000 0.863 159 G HN 0.969 nan 8.290 nan 0.000 0.560 160 T N -0.150 114.422 114.554 0.030 0.000 2.952 160 T HA 0.628 4.978 4.350 -0.000 0.000 0.286 160 T C -0.081 174.635 174.700 0.027 0.000 1.024 160 T CA -1.114 61.005 62.100 0.030 0.000 1.029 160 T CB 1.980 70.874 68.868 0.044 0.000 1.094 160 T HN 0.519 nan 8.240 nan 0.000 0.515 161 N N -0.678 118.036 118.700 0.023 0.000 2.701 161 N HA 0.735 5.475 4.740 -0.000 0.000 0.290 161 N C -0.274 175.249 175.510 0.023 0.000 1.338 161 N CA -0.563 52.499 53.050 0.021 0.000 0.799 161 N CB 1.814 40.310 38.487 0.015 0.000 1.491 161 N HN 1.323 nan 8.380 nan 0.000 0.540 162 G N 0.113 108.925 108.800 0.020 0.000 2.742 162 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.686 162 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.686 162 G C -0.721 174.194 174.900 0.025 0.000 1.220 162 G CA -0.832 44.281 45.100 0.021 0.000 0.783 162 G HN 0.622 nan 8.290 nan 0.000 0.646 163 T N 0.757 115.325 114.554 0.022 0.000 2.910 163 T HA 0.575 4.925 4.350 -0.000 0.000 0.293 163 T C 1.140 175.859 174.700 0.033 0.000 1.015 163 T CA 0.330 62.445 62.100 0.024 0.000 1.094 163 T CB 1.429 70.307 68.868 0.017 0.000 0.968 163 T HN 1.621 nan 8.240 nan 0.000 0.521 164 N N -1.444 117.279 118.700 0.039 0.000 2.924 164 N HA -0.192 4.548 4.740 -0.000 0.000 0.210 164 N C 0.407 175.958 175.510 0.069 0.000 0.902 164 N CA 2.037 55.119 53.050 0.053 0.000 1.061 164 N CB -2.127 36.393 38.487 0.055 0.000 0.985 164 N HN 0.954 nan 8.380 nan 0.000 0.600 165 T N -0.544 114.049 114.554 0.066 0.000 2.904 165 T HA 0.604 4.954 4.350 -0.000 0.000 0.290 165 T C 0.708 175.457 174.700 0.082 0.000 1.018 165 T CA -0.704 61.442 62.100 0.077 0.000 1.075 165 T CB 2.210 71.117 68.868 0.066 0.000 0.986 165 T HN 0.039 nan 8.240 nan 0.000 0.523 166 V N 2.811 122.795 119.914 0.117 0.000 2.614 166 V HA 0.148 4.268 4.120 -0.000 0.000 0.291 166 V C 0.775 176.931 176.094 0.104 0.000 1.049 166 V CA -0.420 61.946 62.300 0.111 0.000 1.038 166 V CB 0.967 32.885 31.823 0.158 0.000 0.980 166 V HN 0.971 nan 8.190 nan 0.000 0.481 167 Q N 4.004 123.844 119.800 0.067 0.000 2.388 167 Q HA 0.032 4.372 4.340 -0.000 0.000 0.246 167 Q C 0.656 176.714 176.000 0.097 0.000 1.246 167 Q CA 0.371 56.213 55.803 0.064 0.000 0.895 167 Q CB 0.090 28.851 28.738 0.039 0.000 1.510 167 Q HN 0.840 nan 8.270 nan 0.000 0.503 168 S N 3.724 119.513 115.700 0.148 0.000 2.596 168 S HA 0.213 4.683 4.470 -0.000 0.000 0.248 168 S C 0.515 175.266 174.600 0.252 0.000 1.162 168 S CA -0.733 57.626 58.200 0.264 0.000 1.185 168 S CB -0.455 62.957 63.200 0.355 0.000 0.833 168 S HN 0.728 nan 8.310 nan 0.000 0.472 169 I N 2.365 123.006 120.570 0.118 0.000 2.436 169 I HA 0.067 4.237 4.170 -0.000 0.000 0.289 169 I C 1.478 177.574 176.117 -0.035 0.000 1.083 169 I CA -0.514 60.811 61.300 0.043 0.000 1.372 169 I CB 0.907 38.911 38.000 0.007 0.000 1.408 169 I HN 0.229 nan 8.210 nan 0.000 0.516 170 V N 3.853 123.689 119.914 -0.130 0.000 2.311 170 V HA -0.325 3.795 4.120 -0.000 0.000 0.256 170 V C 2.143 178.017 176.094 -0.367 0.000 1.077 170 V CA 2.597 64.625 62.300 -0.453 0.000 1.067 170 V CB -2.031 29.518 31.823 -0.457 0.000 0.659 170 V HN 0.948 nan 8.190 nan 0.000 0.451 171 T N 0.366 114.784 114.554 -0.227 0.000 2.792 171 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 171 T C 1.373 175.997 174.700 -0.127 0.000 1.059 171 T CA 2.186 64.183 62.100 -0.171 0.000 1.136 171 T CB -0.465 68.333 68.868 -0.116 0.000 0.846 171 T HN 0.671 nan 8.240 nan 0.000 0.489 172 N N -0.345 118.290 118.700 -0.108 0.000 2.200 172 N HA 0.417 5.157 4.740 -0.000 0.000 0.224 172 N C 0.823 176.296 175.510 -0.062 0.000 1.179 172 N CA 0.660 53.672 53.050 -0.062 0.000 0.877 172 N CB 0.635 39.104 38.487 -0.029 0.000 1.072 172 N HN 0.329 nan 8.380 nan 0.000 0.519 173 A N 0.435 123.168 122.820 -0.145 0.000 2.765 173 A HA -0.191 4.129 4.320 -0.000 0.000 0.286 173 A C 1.547 179.169 177.584 0.064 0.000 1.457 173 A CA 1.625 53.588 52.037 -0.123 0.000 0.899 173 A CB -2.031 16.922 19.000 -0.077 0.000 0.983 173 A HN 0.788 nan 8.150 nan 0.000 0.584 174 G N -3.375 105.459 108.800 0.056 0.000 2.175 174 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.265 174 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.265 174 G C 0.519 175.388 174.900 -0.051 0.000 0.979 174 G CA 1.256 46.346 45.100 -0.017 0.000 0.663 174 G HN 1.253 nan 8.290 nan 0.000 0.533 175 M N -0.754 118.833 119.600 -0.022 0.000 2.300 175 M HA 0.393 4.873 4.480 -0.000 0.000 0.313 175 M C 1.609 177.913 176.300 0.007 0.000 0.988 175 M CA 0.698 55.992 55.300 -0.010 0.000 1.012 175 M CB 1.142 33.746 32.600 0.006 0.000 1.586 175 M HN 1.122 nan 8.290 nan 0.000 0.562 176 G N 2.046 110.848 108.800 0.004 0.000 2.149 176 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.235 176 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.235 176 G C -0.144 174.762 174.900 0.011 0.000 1.018 176 G CA 0.209 45.313 45.100 0.006 0.000 0.728 176 G HN 0.488 nan 8.290 nan 0.000 0.508 177 V N -3.348 116.573 119.914 0.012 0.000 3.145 177 V HA 1.019 5.139 4.120 -0.000 0.000 0.311 177 V C 0.848 176.946 176.094 0.007 0.000 1.238 177 V CA -0.631 61.679 62.300 0.017 0.000 1.066 177 V CB 1.441 33.288 31.823 0.040 0.000 1.144 177 V HN 1.337 nan 8.190 nan 0.000 0.465 178 G N -0.562 108.245 108.800 0.012 0.000 2.338 178 G HA2 0.430 4.389 3.960 -0.000 0.000 0.295 178 G HA3 0.430 4.389 3.960 -0.000 0.000 0.295 178 G C 0.573 175.490 174.900 0.028 0.000 1.132 178 G CA 0.303 45.410 45.100 0.011 0.000 0.922 178 G HN 1.154 nan 8.290 nan 0.000 0.427 179 V N 3.619 123.537 119.914 0.006 0.000 2.380 179 V HA -0.141 3.979 4.120 -0.000 0.000 0.251 179 V C 2.517 178.724 176.094 0.187 0.000 1.063 179 V CA 2.853 65.173 62.300 0.033 0.000 1.055 179 V CB -0.531 31.232 31.823 -0.101 0.000 0.657 179 V HN 0.728 nan 8.190 nan 0.000 0.455 180 G N -0.587 108.341 108.800 0.213 0.000 2.708 180 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.210 180 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.210 180 G C 1.037 176.017 174.900 0.134 0.000 1.141 180 G CA 0.574 45.858 45.100 0.307 0.000 0.788 180 G HN 0.580 nan 8.290 nan 0.000 0.531 181 N N -0.155 118.585 118.700 0.067 0.000 2.203 181 N HA 0.173 4.913 4.740 -0.000 0.000 0.207 181 N C 1.737 177.203 175.510 -0.073 0.000 1.130 181 N CA -0.173 52.870 53.050 -0.012 0.000 0.861 181 N CB 0.383 38.858 38.487 -0.020 0.000 1.005 181 N HN 0.237 nan 8.380 nan 0.000 0.507 182 L N 0.774 121.986 121.223 -0.020 0.000 2.633 182 L HA -0.062 4.278 4.340 -0.000 0.000 0.235 182 L C 1.698 178.461 176.870 -0.178 0.000 1.163 182 L CA 0.913 55.758 54.840 0.009 0.000 0.859 182 L CB -0.684 41.430 42.059 0.093 0.000 0.973 182 L HN 0.204 nan 8.230 nan 0.000 0.451 183 T N -2.719 111.646 114.554 -0.316 0.000 3.072 183 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 183 T C 1.436 175.944 174.700 -0.321 0.000 1.127 183 T CA 0.339 62.102 62.100 -0.560 0.000 1.107 183 T CB -0.478 68.149 68.868 -0.402 0.000 0.910 183 T HN 0.276 nan 8.240 nan 0.000 0.513 184 I N -0.982 119.382 120.570 -0.344 0.000 3.334 184 I HA 0.294 4.464 4.170 -0.000 0.000 0.282 184 I C 0.334 176.266 176.117 -0.310 0.000 1.313 184 I CA -0.675 60.436 61.300 -0.316 0.000 1.396 184 I CB -1.514 36.230 38.000 -0.426 0.000 1.054 184 I HN 0.145 nan 8.210 nan 0.000 0.495 185 F N 1.502 121.440 119.950 -0.019 0.000 2.432 185 F HA 0.514 5.041 4.527 -0.000 0.000 0.329 185 F C -1.908 173.877 175.800 -0.026 0.000 1.076 185 F CA -2.783 55.210 58.000 -0.012 0.000 1.018 185 F CB 0.472 39.467 39.000 -0.008 0.000 1.201 185 F HN -0.329 nan 8.300 nan 0.000 0.489 186 P HA 0.020 nan 4.420 nan 0.000 0.262 186 P C -1.118 176.203 177.300 0.035 0.000 1.182 186 P CA 0.813 63.835 63.100 -0.130 0.000 0.761 186 P CB 0.208 31.705 31.700 -0.337 0.000 0.795 187 H N 0.949 119.910 119.070 -0.181 0.000 2.950 187 H HA 0.471 5.027 4.556 -0.000 0.000 0.307 187 H C -1.622 173.580 175.328 -0.210 0.000 1.403 187 H CA -0.825 55.097 56.048 -0.208 0.000 1.145 187 H CB 0.853 30.450 29.762 -0.276 0.000 1.844 187 H HN 0.351 nan 8.280 nan 0.000 0.515 188 Q N -0.110 119.516 119.800 -0.289 0.000 2.553 188 Q HA 0.347 4.687 4.340 -0.000 0.000 0.293 188 Q C -1.452 174.437 176.000 -0.184 0.000 1.038 188 Q CA -0.820 54.847 55.803 -0.228 0.000 0.777 188 Q CB 3.056 31.728 28.738 -0.111 0.000 1.487 188 Q HN 0.543 nan 8.270 nan 0.000 0.426 189 W N 0.988 122.291 121.300 0.005 0.000 2.627 189 W HA 0.593 5.253 4.660 -0.000 0.000 0.339 189 W C -0.466 176.066 176.519 0.021 0.000 1.058 189 W CA -0.357 57.002 57.345 0.023 0.000 1.223 189 W CB 0.994 30.460 29.460 0.011 0.000 1.389 189 W HN 0.342 nan 8.180 nan 0.000 0.541 190 I N 3.703 124.444 120.570 0.286 0.000 2.371 190 I HA 0.107 4.277 4.170 -0.000 0.000 0.282 190 I C -0.281 175.991 176.117 0.257 0.000 1.031 190 I CA -0.647 60.774 61.300 0.202 0.000 1.180 190 I CB 0.454 38.533 38.000 0.132 0.000 1.336 190 I HN 0.302 nan 8.210 nan 0.000 0.467 191 N N 6.553 125.376 118.700 0.205 0.000 2.485 191 N HA 0.294 5.034 4.740 -0.000 0.000 0.243 191 N C 0.873 176.472 175.510 0.147 0.000 0.987 191 N CA -0.259 52.895 53.050 0.172 0.000 0.940 191 N CB 1.192 39.733 38.487 0.089 0.000 1.122 191 N HN 0.539 nan 8.380 nan 0.000 0.509 192 L N 2.970 124.302 121.223 0.181 0.000 2.137 192 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 192 L C 2.298 179.222 176.870 0.091 0.000 1.085 192 L CA 1.342 56.267 54.840 0.142 0.000 0.760 192 L CB -0.271 41.876 42.059 0.145 0.000 0.893 192 L HN 0.639 nan 8.230 nan 0.000 0.434 193 R N -0.192 120.352 120.500 0.072 0.000 2.237 193 R HA -0.101 4.239 4.340 -0.000 0.000 0.219 193 R C 1.668 177.988 176.300 0.033 0.000 1.080 193 R CA 1.650 57.773 56.100 0.039 0.000 0.995 193 R CB -0.552 29.756 30.300 0.014 0.000 0.875 193 R HN 0.444 nan 8.270 nan 0.000 0.462 194 T N -3.743 110.837 114.554 0.043 0.000 2.986 194 T HA 0.133 4.483 4.350 -0.000 0.000 0.264 194 T C -0.023 174.702 174.700 0.042 0.000 0.964 194 T CA -0.261 61.859 62.100 0.034 0.000 0.895 194 T CB 0.184 69.066 68.868 0.024 0.000 1.163 194 T HN 0.277 nan 8.240 nan 0.000 0.517 195 N N 1.515 120.249 118.700 0.057 0.000 2.331 195 N HA 0.404 5.143 4.740 -0.000 0.000 0.280 195 N C -0.874 174.671 175.510 0.060 0.000 1.155 195 N CA -0.539 52.545 53.050 0.058 0.000 0.822 195 N CB 1.849 40.378 38.487 0.070 0.000 1.619 195 N HN 0.087 nan 8.380 nan 0.000 0.476 196 N N 1.081 119.805 118.700 0.040 0.000 2.241 196 N HA 0.216 4.956 4.740 -0.000 0.000 0.238 196 N C -0.993 174.508 175.510 -0.014 0.000 1.244 196 N CA -0.140 52.925 53.050 0.026 0.000 0.880 196 N CB -0.664 37.834 38.487 0.018 0.000 1.179 196 N HN 0.706 nan 8.380 nan 0.000 0.513 197 C N -2.441 116.846 119.300 -0.023 0.000 3.292 197 C HA 0.944 5.404 4.460 -0.000 0.000 0.338 197 C C -1.491 173.452 174.990 -0.079 0.000 1.323 197 C CA -0.911 58.037 59.018 -0.117 0.000 1.232 197 C CB 1.207 28.863 27.740 -0.139 0.000 1.517 197 C HN 0.438 nan 8.230 nan 0.000 0.470 198 A N 0.832 123.562 122.820 -0.149 0.000 2.422 198 A HA 0.926 5.246 4.320 -0.000 0.000 0.302 198 A C -0.538 177.018 177.584 -0.046 0.000 1.041 198 A CA -0.223 51.770 52.037 -0.073 0.000 0.708 198 A CB 1.576 20.529 19.000 -0.077 0.000 1.257 198 A HN 1.227 nan 8.150 nan 0.000 0.414 199 T N 2.535 117.096 114.554 0.013 0.000 2.881 199 T HA 0.606 4.956 4.350 -0.000 0.000 0.291 199 T C -0.701 173.972 174.700 -0.045 0.000 0.990 199 T CA 0.013 62.143 62.100 0.050 0.000 0.976 199 T CB 0.461 69.401 68.868 0.120 0.000 0.970 199 T HN 0.472 nan 8.240 nan 0.000 0.438 200 I N 2.648 123.167 120.570 -0.085 0.000 2.498 200 I HA 0.492 4.662 4.170 -0.000 0.000 0.290 200 I C -0.671 175.323 176.117 -0.206 0.000 1.032 200 I CA -1.229 59.972 61.300 -0.164 0.000 1.073 200 I CB 2.293 40.182 38.000 -0.186 0.000 1.251 200 I HN 0.262 nan 8.210 nan 0.000 0.426 201 V N 6.533 126.267 119.914 -0.300 0.000 2.347 201 V HA 0.431 4.551 4.120 -0.000 0.000 0.280 201 V C 0.136 175.976 176.094 -0.423 0.000 1.021 201 V CA -0.417 61.634 62.300 -0.415 0.000 0.847 201 V CB 1.417 32.797 31.823 -0.738 0.000 0.990 201 V HN 0.592 nan 8.190 nan 0.000 0.444 202 M N 8.116 127.498 119.600 -0.364 0.000 2.268 202 M HA 0.508 4.988 4.480 -0.000 0.000 0.344 202 M C -2.617 173.524 176.300 -0.265 0.000 1.106 202 M CA -2.042 53.044 55.300 -0.355 0.000 1.010 202 M CB 2.263 34.539 32.600 -0.541 0.000 1.649 202 M HN 0.333 nan 8.290 nan 0.000 0.443 203 P HA 0.188 nan 4.420 nan 0.000 0.280 203 P C -1.122 176.164 177.300 -0.022 0.000 1.272 203 P CA -0.520 62.511 63.100 -0.114 0.000 0.819 203 P CB 0.853 32.513 31.700 -0.067 0.000 1.122 204 Y N 1.205 121.450 120.300 -0.092 0.000 2.544 204 Y HA 0.245 4.795 4.550 -0.000 0.000 0.330 204 Y C -0.053 175.840 175.900 -0.012 0.000 1.136 204 Y CA 0.518 58.597 58.100 -0.036 0.000 1.417 204 Y CB -0.307 38.119 38.460 -0.057 0.000 1.229 204 Y HN 0.113 nan 8.280 nan 0.000 0.532 205 I N 6.966 127.252 120.570 -0.472 0.000 2.499 205 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 205 I C -0.615 175.233 176.117 -0.450 0.000 1.048 205 I CA -0.643 60.464 61.300 -0.323 0.000 1.062 205 I CB 1.720 39.627 38.000 -0.156 0.000 1.238 205 I HN 0.656 nan 8.210 nan 0.000 0.426 206 N N 3.426 121.945 118.700 -0.302 0.000 3.355 206 N HA 0.162 4.902 4.740 -0.000 0.000 0.238 206 N C -0.903 174.584 175.510 -0.037 0.000 1.466 206 N CA -0.512 52.431 53.050 -0.177 0.000 0.882 206 N CB 1.125 39.450 38.487 -0.270 0.000 1.406 206 N HN 0.579 nan 8.380 nan 0.000 0.500 207 N N -0.476 118.241 118.700 0.028 0.000 2.268 207 N HA 0.121 4.861 4.740 -0.000 0.000 0.204 207 N C -0.360 175.184 175.510 0.056 0.000 1.124 207 N CA 0.085 53.155 53.050 0.034 0.000 0.838 207 N CB -0.098 38.407 38.487 0.030 0.000 0.994 207 N HN 0.297 nan 8.380 nan 0.000 0.489 208 V N -4.137 115.832 119.914 0.090 0.000 3.049 208 V HA 0.535 4.655 4.120 -0.000 0.000 0.309 208 V C -1.984 174.207 176.094 0.162 0.000 1.148 208 V CA -1.595 60.768 62.300 0.104 0.000 0.990 208 V CB 1.986 33.870 31.823 0.101 0.000 1.039 208 V HN -0.264 nan 8.190 nan 0.000 0.430 209 P HA -0.005 nan 4.420 nan 0.000 0.220 209 P C 0.283 177.627 177.300 0.073 0.000 1.148 209 P CA 1.306 64.474 63.100 0.113 0.000 0.803 209 P CB 0.415 32.142 31.700 0.045 0.000 0.782 210 M N -2.035 117.597 119.600 0.054 0.000 2.683 210 M HA 0.404 4.884 4.480 -0.000 0.000 0.274 210 M C -1.414 174.912 176.300 0.042 0.000 1.272 210 M CA -0.637 54.626 55.300 -0.062 0.000 0.833 210 M CB 2.845 35.357 32.600 -0.147 0.000 1.708 210 M HN -0.287 nan 8.290 nan 0.000 0.463 211 D N -0.041 120.363 120.400 0.007 0.000 2.692 211 D HA 0.213 4.853 4.640 -0.000 0.000 0.290 211 D C -1.848 174.433 176.300 -0.032 0.000 1.281 211 D CA -0.408 53.615 54.000 0.039 0.000 0.804 211 D CB 1.773 42.707 40.800 0.223 0.000 1.331 211 D HN 0.616 nan 8.370 nan 0.000 0.432 212 N N 1.353 120.050 118.700 -0.005 0.000 2.514 212 N HA 0.113 4.853 4.740 -0.000 0.000 0.277 212 N C 0.738 176.277 175.510 0.049 0.000 1.126 212 N CA 0.034 53.097 53.050 0.022 0.000 0.978 212 N CB 0.888 39.441 38.487 0.110 0.000 1.106 212 N HN 0.412 nan 8.380 nan 0.000 0.461 213 M N 2.821 122.402 119.600 -0.032 0.000 2.561 213 M HA 0.054 4.534 4.480 -0.000 0.000 0.238 213 M C 0.383 176.541 176.300 -0.237 0.000 1.131 213 M CA 0.502 55.722 55.300 -0.133 0.000 1.046 213 M CB 0.093 32.563 32.600 -0.216 0.000 1.532 213 M HN 0.457 nan 8.290 nan 0.000 0.497 214 F N -0.210 119.732 119.950 -0.014 0.000 2.437 214 F HA 0.150 4.677 4.527 -0.000 0.000 0.288 214 F C 2.501 178.270 175.800 -0.052 0.000 1.085 214 F CA 0.676 58.651 58.000 -0.042 0.000 1.430 214 F CB -0.164 38.787 39.000 -0.082 0.000 1.120 214 F HN 0.001 nan 8.300 nan 0.000 0.556 215 R N -0.725 119.871 120.500 0.161 0.000 2.236 215 R HA -0.019 4.321 4.340 -0.000 0.000 0.208 215 R C -0.003 176.282 176.300 -0.024 0.000 1.036 215 R CA 0.743 56.878 56.100 0.058 0.000 1.001 215 R CB -0.105 30.251 30.300 0.094 0.000 0.896 215 R HN 0.307 nan 8.270 nan 0.000 0.464 216 H N 0.056 119.033 119.070 -0.154 0.000 2.823 216 H HA 0.175 4.731 4.556 -0.000 0.000 0.332 216 H C -1.066 174.158 175.328 -0.173 0.000 0.980 216 H CA -1.087 54.854 56.048 -0.178 0.000 1.286 216 H CB 0.623 30.360 29.762 -0.042 0.000 1.541 216 H HN 0.238 nan 8.280 nan 0.000 0.521 217 H N 5.271 124.452 119.070 0.186 0.000 2.969 217 H HA 0.007 4.562 4.556 -0.000 0.000 0.269 217 H C 0.802 176.064 175.328 -0.110 0.000 1.223 217 H CA -0.309 55.735 56.048 -0.005 0.000 1.400 217 H CB 0.245 30.010 29.762 0.005 0.000 1.500 217 H HN 0.720 nan 8.280 nan 0.000 0.486 218 N N 2.597 121.217 118.700 -0.132 0.000 2.137 218 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 218 N C 0.456 176.037 175.510 0.118 0.000 1.017 218 N CA 1.282 54.245 53.050 -0.145 0.000 0.859 218 N CB 0.160 38.648 38.487 0.002 0.000 1.002 218 N HN 0.503 nan 8.380 nan 0.000 0.428 219 F N -2.941 117.027 119.950 0.030 0.000 2.719 219 F HA 0.471 4.998 4.527 -0.000 0.000 0.309 219 F C -1.293 174.558 175.800 0.084 0.000 1.138 219 F CA -1.189 56.817 58.000 0.010 0.000 0.943 219 F CB 0.937 39.915 39.000 -0.036 0.000 1.304 219 F HN -0.409 nan 8.300 nan 0.000 0.445 220 T N 3.161 117.817 114.554 0.169 0.000 2.823 220 T HA 0.596 4.946 4.350 -0.000 0.000 0.279 220 T C -1.265 173.636 174.700 0.335 0.000 0.998 220 T CA -0.471 61.714 62.100 0.142 0.000 0.994 220 T CB 1.595 70.467 68.868 0.007 0.000 0.960 220 T HN 0.795 nan 8.240 nan 0.000 0.448 221 L N 4.183 125.672 121.223 0.444 0.000 2.264 221 L HA 0.638 4.978 4.340 -0.000 0.000 0.289 221 L C -0.808 176.363 176.870 0.503 0.000 1.044 221 L CA -0.126 54.985 54.840 0.452 0.000 0.807 221 L CB 0.372 42.712 42.059 0.467 0.000 1.192 221 L HN 0.650 nan 8.230 nan 0.000 0.425 222 M N 6.626 126.463 119.600 0.395 0.000 2.321 222 M HA 0.484 4.964 4.480 -0.000 0.000 0.315 222 M C -1.050 175.500 176.300 0.416 0.000 1.052 222 M CA -0.325 55.264 55.300 0.482 0.000 0.936 222 M CB 2.094 34.956 32.600 0.437 0.000 1.639 222 M HN 0.448 nan 8.290 nan 0.000 0.433 223 I N 4.728 125.611 120.570 0.523 0.000 2.420 223 I HA 0.459 4.629 4.170 -0.000 0.000 0.282 223 I C -0.985 175.407 176.117 0.458 0.000 1.019 223 I CA -0.311 61.236 61.300 0.411 0.000 1.130 223 I CB 1.161 39.400 38.000 0.398 0.000 1.262 223 I HN 0.627 nan 8.210 nan 0.000 0.454 224 I N 8.546 129.290 120.570 0.291 0.000 2.410 224 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 224 I C -2.351 173.906 176.117 0.233 0.000 1.009 224 I CA -2.004 59.416 61.300 0.200 0.000 1.111 224 I CB 2.076 40.143 38.000 0.111 0.000 1.262 224 I HN 0.244 nan 8.210 nan 0.000 0.443 225 P HA 0.132 nan 4.420 nan 0.000 0.276 225 P C -0.116 177.356 177.300 0.286 0.000 1.243 225 P CA -0.007 63.229 63.100 0.228 0.000 0.768 225 P CB 0.900 32.730 31.700 0.216 0.000 0.856 226 F N 2.182 122.277 119.950 0.243 0.000 2.374 226 F HA 0.063 4.590 4.527 -0.000 0.000 0.291 226 F C 1.142 177.048 175.800 0.176 0.000 1.084 226 F CA 0.801 58.928 58.000 0.211 0.000 1.413 226 F CB 0.393 39.573 39.000 0.301 0.000 1.099 226 F HN 0.021 nan 8.300 nan 0.000 0.534 227 V N 3.111 123.263 119.914 0.397 0.000 2.409 227 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 227 V C -2.162 174.135 176.094 0.339 0.000 1.020 227 V CA -2.022 60.440 62.300 0.270 0.000 0.848 227 V CB 1.572 33.521 31.823 0.211 0.000 0.990 227 V HN -0.143 nan 8.190 nan 0.000 0.430 228 P HA 0.123 nan 4.420 nan 0.000 0.272 228 P C -0.106 177.259 177.300 0.108 0.000 1.223 228 P CA -0.352 62.913 63.100 0.274 0.000 0.784 228 P CB 1.203 32.999 31.700 0.161 0.000 0.923 229 L N 2.580 123.752 121.223 -0.085 0.000 2.525 229 L HA 0.063 4.403 4.340 -0.000 0.000 0.278 229 L C 0.324 177.067 176.870 -0.212 0.000 1.218 229 L CA 1.030 55.597 54.840 -0.453 0.000 0.878 229 L CB -0.232 41.277 42.059 -0.917 0.000 1.127 229 L HN 0.560 nan 8.230 nan 0.000 0.492 230 N N 2.567 121.179 118.700 -0.148 0.000 2.710 230 N HA 0.588 5.328 4.740 -0.000 0.000 0.257 230 N C -1.630 173.783 175.510 -0.161 0.000 1.327 230 N CA -0.277 52.602 53.050 -0.285 0.000 0.861 230 N CB 1.722 40.090 38.487 -0.199 0.000 1.532 230 N HN 0.477 nan 8.380 nan 0.000 0.499 231 Y N -2.281 117.935 120.300 -0.140 0.000 2.925 231 Y HA 0.664 5.214 4.550 -0.000 0.000 0.349 231 Y C -0.459 175.347 175.900 -0.156 0.000 1.342 231 Y CA -0.830 57.124 58.100 -0.242 0.000 1.093 231 Y CB -0.062 38.124 38.460 -0.457 0.000 1.571 231 Y HN 0.278 nan 8.280 nan 0.000 0.438 232 S N -0.288 115.463 115.700 0.085 0.000 4.355 232 S HA 0.213 4.683 4.470 -0.000 0.000 0.201 232 S C 0.800 175.446 174.600 0.077 0.000 1.044 232 S CA -0.061 58.168 58.200 0.047 0.000 1.777 232 S CB -0.063 63.139 63.200 0.004 0.000 0.797 232 S HN 0.761 nan 8.310 nan 0.000 0.774 233 S N 1.760 117.466 115.700 0.010 0.000 2.660 233 S HA 0.062 4.532 4.470 -0.000 0.000 0.228 233 S C -0.118 174.402 174.600 -0.134 0.000 0.966 233 S CA 0.122 58.357 58.200 0.059 0.000 0.940 233 S CB -0.643 62.624 63.200 0.113 0.000 0.773 233 S HN 0.405 nan 8.310 nan 0.000 0.535 234 D N 3.189 123.408 120.400 -0.302 0.000 2.709 234 D HA -0.046 4.594 4.640 -0.000 0.000 0.231 234 D C -0.022 176.066 176.300 -0.353 0.000 1.107 234 D CA 0.151 53.837 54.000 -0.524 0.000 1.329 234 D CB -0.991 39.556 40.800 -0.422 0.000 1.138 234 D HN 0.577 nan 8.370 nan 0.000 0.475 235 F N -0.135 119.784 119.950 -0.052 0.000 2.330 235 F HA -0.191 4.336 4.527 -0.000 0.000 0.293 235 F C 0.637 176.413 175.800 -0.039 0.000 1.362 235 F CA 0.008 57.985 58.000 -0.038 0.000 1.509 235 F CB -1.126 37.857 39.000 -0.028 0.000 1.158 235 F HN -0.118 nan 8.300 nan 0.000 0.657 236 S N -0.449 115.241 115.700 -0.016 0.000 2.571 236 S HA 0.213 4.682 4.470 -0.000 0.000 0.238 236 S C 0.705 175.164 174.600 -0.236 0.000 1.153 236 S CA -0.426 57.757 58.200 -0.028 0.000 1.141 236 S CB 1.237 64.456 63.200 0.031 0.000 1.133 236 S HN 0.411 nan 8.310 nan 0.000 0.464 237 T N -1.142 113.289 114.554 -0.205 0.000 2.990 237 T HA 0.204 4.554 4.350 -0.000 0.000 0.250 237 T C 0.325 175.003 174.700 -0.038 0.000 1.041 237 T CA 0.019 61.918 62.100 -0.335 0.000 1.010 237 T CB -0.169 68.667 68.868 -0.053 0.000 1.003 237 T HN 0.565 nan 8.240 nan 0.000 0.499 238 Y N 2.478 122.726 120.300 -0.086 0.000 2.556 238 Y HA 0.528 5.078 4.550 -0.000 0.000 0.352 238 Y C -1.097 174.785 175.900 -0.031 0.000 1.006 238 Y CA -0.882 57.207 58.100 -0.018 0.000 1.277 238 Y CB 0.446 38.906 38.460 -0.002 0.000 1.136 238 Y HN -0.071 nan 8.280 nan 0.000 0.523 239 V N 9.556 129.229 119.914 -0.401 0.000 2.340 239 V HA 0.299 4.419 4.120 -0.000 0.000 0.277 239 V C -2.229 173.675 176.094 -0.316 0.000 1.017 239 V CA -1.660 60.423 62.300 -0.362 0.000 0.820 239 V CB 1.070 32.777 31.823 -0.193 0.000 1.028 239 V HN 0.680 nan 8.190 nan 0.000 0.436 240 P HA 0.531 nan 4.420 nan 0.000 0.279 240 P C -0.781 176.438 177.300 -0.136 0.000 1.252 240 P CA -0.394 62.517 63.100 -0.314 0.000 0.811 240 P CB 2.103 33.588 31.700 -0.358 0.000 1.035 241 I N 0.499 120.982 120.570 -0.145 0.000 2.545 241 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 241 I C -0.136 175.886 176.117 -0.159 0.000 1.040 241 I CA -0.343 60.854 61.300 -0.172 0.000 1.068 241 I CB 2.361 40.168 38.000 -0.322 0.000 1.251 241 I HN 0.192 nan 8.210 nan 0.000 0.424 242 T N 4.817 119.283 114.554 -0.146 0.000 2.881 242 T HA 0.463 4.813 4.350 -0.000 0.000 0.290 242 T C -0.636 173.955 174.700 -0.182 0.000 1.000 242 T CA -0.477 61.547 62.100 -0.127 0.000 0.978 242 T CB 2.251 71.069 68.868 -0.084 0.000 0.997 242 T HN 0.137 nan 8.240 nan 0.000 0.443 243 V N 3.409 123.193 119.914 -0.217 0.000 2.370 243 V HA 0.568 4.688 4.120 -0.000 0.000 0.283 243 V C 0.043 176.037 176.094 -0.167 0.000 1.023 243 V CA -0.410 61.717 62.300 -0.289 0.000 0.857 243 V CB 1.708 33.172 31.823 -0.599 0.000 0.985 243 V HN 1.003 nan 8.190 nan 0.000 0.443 244 T N 4.656 119.152 114.554 -0.097 0.000 2.824 244 T HA 0.625 4.975 4.350 -0.000 0.000 0.282 244 T C -0.756 174.010 174.700 0.110 0.000 0.993 244 T CA -0.364 61.749 62.100 0.021 0.000 0.967 244 T CB 1.663 70.523 68.868 -0.013 0.000 0.960 244 T HN 0.647 nan 8.240 nan 0.000 0.441 245 V N 1.452 121.484 119.914 0.197 0.000 2.876 245 V HA 0.980 5.100 4.120 -0.000 0.000 0.312 245 V C -1.545 174.696 176.094 0.244 0.000 1.085 245 V CA -0.894 61.518 62.300 0.185 0.000 0.945 245 V CB 1.805 33.586 31.823 -0.070 0.000 1.017 245 V HN 1.084 nan 8.190 nan 0.000 0.428 246 A N 6.126 129.002 122.820 0.093 0.000 2.357 246 A HA 0.920 5.240 4.320 -0.000 0.000 0.295 246 A C -3.033 174.478 177.584 -0.123 0.000 1.121 246 A CA -1.853 50.067 52.037 -0.195 0.000 0.742 246 A CB 1.531 19.946 19.000 -0.975 0.000 1.181 246 A HN 0.729 nan 8.150 nan 0.000 0.454 247 P HA 0.288 nan 4.420 nan 0.000 0.269 247 P C -0.534 176.596 177.300 -0.285 0.000 1.209 247 P CA 0.455 63.382 63.100 -0.288 0.000 0.776 247 P CB 0.441 31.929 31.700 -0.353 0.000 0.876 248 M N 2.018 121.388 119.600 -0.384 0.000 2.263 248 M HA 0.265 4.745 4.480 -0.000 0.000 0.295 248 M C -0.410 175.674 176.300 -0.360 0.000 1.028 248 M CA -0.457 54.661 55.300 -0.303 0.000 0.921 248 M CB 1.528 33.961 32.600 -0.278 0.000 1.601 248 M HN 0.385 nan 8.290 nan 0.000 0.440 249 C N 2.415 121.485 119.300 -0.383 0.000 4.454 249 C HA -0.120 4.340 4.460 -0.000 0.000 0.301 249 C C 0.923 175.690 174.990 -0.372 0.000 1.366 249 C CA 0.248 58.813 59.018 -0.756 0.000 2.016 249 C CB -2.987 24.132 27.740 -1.035 0.000 1.253 249 C HN 0.962 nan 8.230 nan 0.000 0.770 250 A N 1.104 123.855 122.820 -0.116 0.000 2.450 250 A HA 0.505 4.825 4.320 -0.000 0.000 0.255 250 A C 0.372 177.870 177.584 -0.143 0.000 1.096 250 A CA 0.632 52.583 52.037 -0.143 0.000 0.778 250 A CB 0.332 19.388 19.000 0.093 0.000 1.031 250 A HN 0.865 nan 8.150 nan 0.000 0.494 251 E N 1.826 121.762 120.200 -0.440 0.000 2.314 251 E HA 0.663 5.013 4.350 -0.000 0.000 0.272 251 E C -1.921 174.277 176.600 -0.669 0.000 0.884 251 E CA -0.688 55.514 56.400 -0.330 0.000 0.753 251 E CB 1.295 30.947 29.700 -0.080 0.000 1.213 251 E HN 0.544 nan 8.360 nan 0.000 0.432 252 Y N 1.017 121.166 120.300 -0.252 0.000 2.499 252 Y HA 0.510 5.060 4.550 -0.000 0.000 0.347 252 Y C -0.439 175.258 175.900 -0.338 0.000 0.987 252 Y CA -0.881 56.962 58.100 -0.429 0.000 1.044 252 Y CB 2.485 40.378 38.460 -0.945 0.000 1.245 252 Y HN 0.579 nan 8.280 nan 0.000 0.461 253 N N -0.616 118.077 118.700 -0.011 0.000 2.357 253 N HA 0.595 5.335 4.740 -0.000 0.000 0.284 253 N C -0.667 175.021 175.510 0.298 0.000 1.236 253 N CA -0.279 52.843 53.050 0.119 0.000 0.774 253 N CB 2.123 40.641 38.487 0.051 0.000 1.534 253 N HN 0.909 nan 8.380 nan 0.000 0.478 254 G N 0.571 109.555 108.800 0.306 0.000 2.422 254 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.290 254 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.290 254 G C -0.728 174.361 174.900 0.316 0.000 1.059 254 G CA -0.231 45.068 45.100 0.331 0.000 1.242 254 G HN 0.443 nan 8.290 nan 0.000 0.520 255 L N 0.830 122.197 121.223 0.240 0.000 2.380 255 L HA 0.917 5.256 4.340 -0.000 0.000 0.273 255 L C 0.535 177.428 176.870 0.039 0.000 1.138 255 L CA -0.012 54.849 54.840 0.034 0.000 0.832 255 L CB 0.649 42.705 42.059 -0.005 0.000 1.124 255 L HN 0.898 nan 8.230 nan 0.000 0.454 256 R N 3.537 124.056 120.500 0.031 0.000 3.263 256 R HA 0.504 4.844 4.340 -0.000 0.000 0.262 256 R C -1.114 175.248 176.300 0.103 0.000 0.996 256 R CA -0.583 55.550 56.100 0.055 0.000 0.858 256 R CB -0.255 30.067 30.300 0.037 0.000 1.538 256 R HN 0.619 nan 8.270 nan 0.000 0.419 257 L N -0.346 120.917 121.223 0.066 0.000 2.476 257 L HA 0.475 4.815 4.340 -0.000 0.000 0.264 257 L C 0.378 177.206 176.870 -0.071 0.000 1.224 257 L CA -0.518 54.357 54.840 0.059 0.000 0.821 257 L CB 0.809 42.880 42.059 0.019 0.000 1.101 257 L HN 0.701 nan 8.230 nan 0.000 0.488 258 S N 0.762 116.290 115.700 -0.286 0.000 2.572 258 S HA 0.160 4.630 4.470 -0.000 0.000 0.279 258 S C 0.257 174.745 174.600 -0.187 0.000 1.341 258 S CA -0.463 57.424 58.200 -0.522 0.000 1.043 258 S CB 0.231 62.934 63.200 -0.827 0.000 0.887 258 S HN 0.786 nan 8.310 nan 0.000 0.516 259 T N 3.929 118.442 114.554 -0.069 0.000 2.918 259 T HA 0.407 4.757 4.350 -0.000 0.000 0.302 259 T C 0.322 174.999 174.700 -0.039 0.000 1.045 259 T CA -0.021 62.037 62.100 -0.069 0.000 1.114 259 T CB 0.688 69.423 68.868 -0.221 0.000 0.965 259 T HN 0.863 nan 8.240 nan 0.000 0.540 260 A N 4.187 126.951 122.820 -0.094 0.000 2.444 260 A HA 0.386 4.706 4.320 -0.000 0.000 0.287 260 A C 0.649 178.187 177.584 -0.077 0.000 1.195 260 A CA -0.419 51.573 52.037 -0.076 0.000 0.858 260 A CB -0.624 18.332 19.000 -0.073 0.000 1.117 260 A HN 0.855 nan 8.150 nan 0.000 0.521 261 L N 0.000 121.211 121.223 -0.019 0.000 2.949 261 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 261 L CA 0.000 54.849 54.840 0.016 0.000 0.813 261 L CB 0.000 42.067 42.059 0.013 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502