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 3bnx_1_D DATA FIRST_RESID 13 DATA SEQUENCE SLEPPPSTFQ PLCHPLVEEV SKEVDGYFLQ HWNXXNEKAR KKFVAAGFSR DATA SEQUENCE VTCLYFPKAL DDRIHFACRL LTVLFLIDDL LEYMSFEEGS AYNEKLIPIS DATA SEQUENCE RGDVLPDRSI PVEYIIYDLW ESMRAHDREM ADEILEPVFL FMRAQTDXXR DATA SEQUENCE ARPMGLGGYL EYRERDVGKE LLAALMRFSM GLKLSPSELQ RVREIDANCS DATA SEQUENCE KHLSVVNDIY SYEKELYXXX XXXXXXXXLC TSVQILAQEA DVTAEAAKRV DATA SEQUENCE LFVMCREWEL RHQLLVARLS AEGLETPGLA AYVEGLEYQM SGNELWSQTT DATA SEQUENCE LRYSV 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.603 174.600 0.005 0.000 1.055 13 S CA 0.000 58.202 58.200 0.002 0.000 1.107 13 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 14 L N 3.178 124.416 121.223 0.026 0.000 2.480 14 L HA 0.482 4.822 4.340 -0.001 0.000 0.253 14 L C -0.910 175.996 176.870 0.060 0.000 1.324 14 L CA 0.105 54.976 54.840 0.051 0.000 0.916 14 L CB 0.635 42.732 42.059 0.063 0.000 1.160 14 L HN 0.572 nan 8.230 nan 0.000 0.503 15 E N 3.209 123.406 120.200 -0.006 0.000 2.044 15 E HA 0.347 4.696 4.350 -0.001 0.000 0.282 15 E C -2.225 174.269 176.600 -0.177 0.000 1.031 15 E CA -1.767 54.603 56.400 -0.050 0.000 0.824 15 E CB 0.812 30.480 29.700 -0.053 0.000 1.076 15 E HN 0.343 nan 8.360 nan 0.000 0.395 16 P HA 0.021 nan 4.420 nan 0.000 0.262 16 P C -2.181 174.819 177.300 -0.501 0.000 1.182 16 P CA -0.567 62.106 63.100 -0.712 0.000 0.761 16 P CB -0.023 31.406 31.700 -0.451 0.000 0.795 17 P HA 0.203 nan 4.420 nan 0.000 0.273 17 P C -2.546 174.624 177.300 -0.217 0.000 1.250 17 P CA -1.485 61.437 63.100 -0.297 0.000 0.793 17 P CB -0.691 30.859 31.700 -0.250 0.000 1.011 18 P HA 0.104 nan 4.420 nan 0.000 0.265 18 P C -0.242 177.016 177.300 -0.071 0.000 1.193 18 P CA 0.534 63.584 63.100 -0.082 0.000 0.765 18 P CB 0.286 31.950 31.700 -0.060 0.000 0.823 19 S N 0.818 116.496 115.700 -0.037 0.000 2.536 19 S HA 0.415 4.885 4.470 -0.001 0.000 0.287 19 S C 0.819 175.431 174.600 0.020 0.000 1.101 19 S CA -0.305 57.876 58.200 -0.031 0.000 0.950 19 S CB 0.780 63.990 63.200 0.017 0.000 1.056 19 S HN 0.478 nan 8.310 nan 0.000 0.481 20 T N 1.389 115.950 114.554 0.012 0.000 3.107 20 T HA 0.328 4.678 4.350 -0.001 0.000 0.249 20 T C 0.074 174.956 174.700 0.304 0.000 1.096 20 T CA 0.046 62.218 62.100 0.119 0.000 1.012 20 T CB -0.438 68.495 68.868 0.108 0.000 0.977 20 T HN 0.393 nan 8.240 nan 0.000 0.527 21 F N 2.817 122.811 119.950 0.074 0.000 2.444 21 F HA 0.507 5.034 4.527 -0.000 0.000 0.360 21 F C 0.642 176.492 175.800 0.084 0.000 1.106 21 F CA -1.740 56.307 58.000 0.078 0.000 1.170 21 F CB 0.565 39.604 39.000 0.065 0.000 1.113 21 F HN 0.115 nan 8.300 nan 0.000 0.521 22 Q N 6.336 126.285 119.800 0.249 0.000 2.347 22 Q HA 0.306 4.646 4.340 -0.001 0.000 0.262 22 Q C -2.369 173.708 176.000 0.128 0.000 0.980 22 Q CA -1.920 53.976 55.803 0.156 0.000 0.867 22 Q CB 2.009 30.812 28.738 0.109 0.000 1.242 22 Q HN 0.316 nan 8.270 nan 0.000 0.453 23 P HA 0.208 nan 4.420 nan 0.000 0.272 23 P C -0.805 176.455 177.300 -0.066 0.000 1.230 23 P CA -0.483 62.642 63.100 0.041 0.000 0.788 23 P CB 1.030 32.756 31.700 0.043 0.000 0.949 24 L N 1.154 122.268 121.223 -0.182 0.000 2.354 24 L HA 0.509 4.849 4.340 -0.001 0.000 0.264 24 L C -0.450 176.304 176.870 -0.194 0.000 1.008 24 L CA -0.728 53.953 54.840 -0.264 0.000 0.819 24 L CB 1.813 43.539 42.059 -0.557 0.000 1.339 24 L HN 0.575 nan 8.230 nan 0.000 0.420 25 C N 1.109 120.318 119.300 -0.151 0.000 2.397 25 C HA 0.499 4.959 4.460 -0.001 0.000 0.325 25 C C -0.113 174.840 174.990 -0.061 0.000 1.201 25 C CA -0.791 58.172 59.018 -0.091 0.000 1.377 25 C CB 0.033 27.730 27.740 -0.071 0.000 2.038 25 C HN 0.879 nan 8.230 nan 0.000 0.457 26 H N 7.419 126.434 119.070 -0.092 0.000 3.125 26 H HA 0.123 4.679 4.556 -0.001 0.000 0.310 26 H C -1.025 174.271 175.328 -0.055 0.000 0.980 26 H CA 0.123 56.134 56.048 -0.062 0.000 1.422 26 H CB 1.156 30.901 29.762 -0.029 0.000 1.432 26 H HN 0.606 nan 8.280 nan 0.000 0.577 27 P HA -0.160 nan 4.420 nan 0.000 0.225 27 P C 0.736 178.081 177.300 0.075 0.000 1.148 27 P CA 1.116 64.189 63.100 -0.044 0.000 0.779 27 P CB 0.376 32.004 31.700 -0.121 0.000 0.780 28 L N -0.730 120.667 121.223 0.291 0.000 2.628 28 L HA 0.081 4.420 4.340 -0.001 0.000 0.229 28 L C 2.463 179.386 176.870 0.089 0.000 1.137 28 L CA -0.103 54.852 54.840 0.191 0.000 0.909 28 L CB -0.135 42.052 42.059 0.213 0.000 1.137 28 L HN -0.162 nan 8.230 nan 0.000 0.470 29 V N 0.470 120.435 119.914 0.084 0.000 2.282 29 V HA -0.328 3.791 4.120 -0.001 0.000 0.249 29 V C 2.317 178.402 176.094 -0.015 0.000 1.057 29 V CA 2.294 64.599 62.300 0.008 0.000 1.032 29 V CB 0.185 32.007 31.823 -0.002 0.000 0.645 29 V HN 0.476 nan 8.190 nan 0.000 0.447 30 E N -0.239 119.956 120.200 -0.008 0.000 2.058 30 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 30 E C 2.167 178.760 176.600 -0.012 0.000 0.997 30 E CA 1.763 58.154 56.400 -0.016 0.000 0.801 30 E CB -0.287 29.406 29.700 -0.012 0.000 0.746 30 E HN 0.671 nan 8.360 nan 0.000 0.450 31 E N -0.458 119.739 120.200 -0.005 0.000 2.038 31 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 31 E C 2.037 178.629 176.600 -0.015 0.000 1.000 31 E CA 1.048 57.444 56.400 -0.007 0.000 0.803 31 E CB -0.281 29.417 29.700 -0.004 0.000 0.750 31 E HN 0.080 nan 8.360 nan 0.000 0.448 32 V N 0.198 120.098 119.914 -0.024 0.000 2.515 32 V HA -0.207 3.912 4.120 -0.001 0.000 0.250 32 V C 2.182 178.268 176.094 -0.014 0.000 1.058 32 V CA 1.721 64.002 62.300 -0.032 0.000 1.064 32 V CB -0.416 31.370 31.823 -0.061 0.000 0.675 32 V HN 0.194 nan 8.190 nan 0.000 0.461 33 S N 0.762 116.446 115.700 -0.026 0.000 2.343 33 S HA -0.229 4.240 4.470 -0.001 0.000 0.219 33 S C 1.966 176.565 174.600 -0.002 0.000 1.033 33 S CA 1.959 60.137 58.200 -0.036 0.000 1.014 33 S CB -0.341 62.819 63.200 -0.066 0.000 0.915 33 S HN 0.816 nan 8.310 nan 0.000 0.435 34 K N 1.582 121.985 120.400 0.005 0.000 2.209 34 K HA -0.089 4.231 4.320 -0.001 0.000 0.204 34 K C 1.982 178.626 176.600 0.073 0.000 1.048 34 K CA 1.524 57.831 56.287 0.034 0.000 0.940 34 K CB -0.175 32.338 32.500 0.022 0.000 0.729 34 K HN 0.451 nan 8.250 nan 0.000 0.451 35 E N 1.365 121.600 120.200 0.058 0.000 2.028 35 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 35 E C 1.898 178.592 176.600 0.156 0.000 0.984 35 E CA 1.243 57.687 56.400 0.073 0.000 0.800 35 E CB 0.162 29.866 29.700 0.007 0.000 0.758 35 E HN 0.208 nan 8.360 nan 0.000 0.448 36 V N 1.548 121.557 119.914 0.158 0.000 2.809 36 V HA -0.150 3.970 4.120 -0.001 0.000 0.256 36 V C 1.682 178.044 176.094 0.447 0.000 1.080 36 V CA 1.596 64.069 62.300 0.288 0.000 1.102 36 V CB -0.381 31.551 31.823 0.182 0.000 0.705 36 V HN 0.215 nan 8.190 nan 0.000 0.475 37 D N 1.056 121.629 120.400 0.290 0.000 2.091 37 D HA -0.045 4.594 4.640 -0.001 0.000 0.199 37 D C 2.307 178.877 176.300 0.451 0.000 0.980 37 D CA 1.561 55.776 54.000 0.359 0.000 0.831 37 D CB -0.600 40.282 40.800 0.136 0.000 0.987 37 D HN 0.371 nan 8.370 nan 0.000 0.460 38 G N -0.258 108.730 108.800 0.313 0.000 2.469 38 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.220 38 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.220 38 G C 1.614 176.719 174.900 0.342 0.000 1.136 38 G CA 1.105 46.369 45.100 0.273 0.000 0.759 38 G HN 0.305 nan 8.290 nan 0.000 0.562 39 Y N 0.801 121.283 120.300 0.304 0.000 2.049 39 Y HA -0.103 4.447 4.550 -0.001 0.000 0.277 39 Y C 2.496 178.607 175.900 0.351 0.000 1.143 39 Y CA 1.804 60.083 58.100 0.299 0.000 1.115 39 Y CB -0.612 37.975 38.460 0.212 0.000 0.975 39 Y HN 0.158 nan 8.280 nan 0.000 0.487 40 F N 0.159 120.291 119.950 0.304 0.000 2.202 40 F HA -0.195 4.332 4.527 -0.001 0.000 0.301 40 F C 1.918 177.754 175.800 0.060 0.000 1.082 40 F CA 1.238 59.322 58.000 0.141 0.000 1.313 40 F CB -0.665 38.430 39.000 0.158 0.000 1.024 40 F HN 0.047 nan 8.300 nan 0.000 0.495 41 L N -0.153 121.243 121.223 0.289 0.000 2.645 41 L HA -0.030 4.310 4.340 -0.001 0.000 0.235 41 L C 1.836 178.771 176.870 0.108 0.000 1.150 41 L CA 0.478 55.422 54.840 0.172 0.000 0.911 41 L CB -0.406 41.786 42.059 0.221 0.000 1.077 41 L HN 0.295 nan 8.230 nan 0.000 0.438 42 Q N -1.609 118.237 119.800 0.075 0.000 2.342 42 Q HA -0.001 4.339 4.340 -0.001 0.000 0.261 42 Q C 1.302 177.148 176.000 -0.257 0.000 0.841 42 Q CA 0.210 55.965 55.803 -0.079 0.000 0.969 42 Q CB 0.530 29.218 28.738 -0.085 0.000 1.136 42 Q HN 0.497 nan 8.270 nan 0.000 0.528 43 H N -1.542 117.459 119.070 -0.115 0.000 2.408 43 H HA 0.124 4.680 4.556 -0.001 0.000 0.271 43 H C -0.123 175.222 175.328 0.027 0.000 0.957 43 H CA -0.096 55.936 56.048 -0.025 0.000 1.170 43 H CB -0.099 29.639 29.762 -0.040 0.000 1.458 43 H HN 0.191 nan 8.280 nan 0.000 0.491 44 W N 3.218 124.502 121.300 -0.026 0.000 2.148 44 W HA 0.086 4.745 4.660 -0.001 0.000 0.347 44 W C -0.579 175.923 176.519 -0.027 0.000 1.288 44 W CA 0.657 57.981 57.345 -0.035 0.000 1.252 44 W CB 0.496 29.963 29.460 0.011 0.000 1.156 44 W HN 0.175 nan 8.180 nan 0.000 0.580 49 E N 0.403 120.635 120.200 0.054 0.000 2.396 49 E HA -0.186 4.163 4.350 -0.001 0.000 0.200 49 E C 0.526 177.163 176.600 0.061 0.000 1.023 49 E CA 0.861 57.295 56.400 0.057 0.000 0.857 49 E CB 0.158 29.885 29.700 0.046 0.000 0.775 49 E HN 0.409 nan 8.360 nan 0.000 0.525 50 K N -0.312 120.123 120.400 0.058 0.000 2.211 50 K HA -0.076 4.243 4.320 -0.001 0.000 0.203 50 K C 1.767 178.408 176.600 0.068 0.000 1.050 50 K CA 1.024 57.344 56.287 0.056 0.000 0.945 50 K CB -0.168 32.363 32.500 0.051 0.000 0.732 50 K HN 0.169 nan 8.250 nan 0.000 0.451 51 A N 0.964 123.835 122.820 0.085 0.000 1.984 51 A HA -0.029 4.291 4.320 -0.001 0.000 0.214 51 A C 2.167 179.832 177.584 0.134 0.000 1.173 51 A CA 0.587 52.689 52.037 0.109 0.000 0.673 51 A CB -0.276 18.797 19.000 0.122 0.000 0.830 51 A HN 0.203 nan 8.150 nan 0.000 0.453 52 R N -0.017 120.553 120.500 0.117 0.000 2.200 52 R HA -0.151 4.189 4.340 -0.001 0.000 0.234 52 R C 2.016 178.407 176.300 0.152 0.000 1.127 52 R CA 1.804 57.983 56.100 0.132 0.000 0.989 52 R CB -0.112 30.247 30.300 0.098 0.000 0.869 52 R HN 0.562 nan 8.270 nan 0.000 0.459 53 K N 0.135 120.600 120.400 0.109 0.000 2.244 53 K HA -0.016 4.303 4.320 -0.001 0.000 0.200 53 K C 1.439 178.071 176.600 0.053 0.000 1.052 53 K CA 0.499 56.831 56.287 0.074 0.000 0.980 53 K CB 0.271 32.798 32.500 0.045 0.000 0.838 53 K HN 0.016 nan 8.250 nan 0.000 0.481 54 K N 0.081 120.520 120.400 0.064 0.000 2.152 54 K HA -0.152 4.167 4.320 -0.001 0.000 0.206 54 K C 1.860 178.453 176.600 -0.011 0.000 1.048 54 K CA 1.314 57.615 56.287 0.022 0.000 0.933 54 K CB -0.216 32.316 32.500 0.054 0.000 0.721 54 K HN 0.079 nan 8.250 nan 0.000 0.447 55 F N 1.534 121.422 119.950 -0.103 0.000 2.039 55 F HA -0.193 4.334 4.527 -0.001 0.000 0.294 55 F C 1.965 177.618 175.800 -0.245 0.000 1.130 55 F CA 1.131 59.025 58.000 -0.177 0.000 1.189 55 F CB -0.484 38.498 39.000 -0.031 0.000 0.983 55 F HN -0.310 nan 8.300 nan 0.000 0.471 56 V N 0.388 120.246 119.914 -0.093 0.000 2.688 56 V HA -0.274 3.845 4.120 -0.001 0.000 0.256 56 V C 2.311 178.257 176.094 -0.246 0.000 1.084 56 V CA 1.654 63.842 62.300 -0.187 0.000 1.103 56 V CB -1.695 30.115 31.823 -0.022 0.000 0.688 56 V HN 0.499 nan 8.190 nan 0.000 0.480 57 A N -0.803 121.880 122.820 -0.228 0.000 2.267 57 A HA 0.498 4.818 4.320 -0.001 0.000 0.213 57 A C 2.204 179.601 177.584 -0.312 0.000 1.192 57 A CA 0.853 52.763 52.037 -0.213 0.000 0.851 57 A CB -0.156 18.765 19.000 -0.131 0.000 0.881 57 A HN 0.469 nan 8.150 nan 0.000 0.494 58 A N -0.604 121.906 122.820 -0.516 0.000 2.014 58 A HA 0.358 4.677 4.320 -0.001 0.000 0.218 58 A C 1.847 179.030 177.584 -0.669 0.000 1.163 58 A CA 1.206 52.801 52.037 -0.737 0.000 0.652 58 A CB -0.986 17.157 19.000 -1.429 0.000 0.808 58 A HN 1.803 nan 8.150 nan 0.000 0.449 59 G N -1.339 107.100 108.800 -0.603 0.000 2.314 59 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.292 59 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.292 59 G C 0.460 175.165 174.900 -0.325 0.000 1.059 59 G CA 0.405 45.285 45.100 -0.366 0.000 0.982 59 G HN 0.483 nan 8.290 nan 0.000 0.505 60 F N 0.348 120.024 119.950 -0.458 0.000 2.134 60 F HA -0.118 4.409 4.527 -0.001 0.000 0.299 60 F C 2.742 178.289 175.800 -0.421 0.000 1.097 60 F CA 1.248 58.922 58.000 -0.543 0.000 1.264 60 F CB -0.017 38.630 39.000 -0.588 0.000 1.001 60 F HN 0.378 nan 8.300 nan 0.000 0.479 61 S N -0.399 115.213 115.700 -0.146 0.000 2.461 61 S HA -0.051 4.419 4.470 -0.001 0.000 0.228 61 S C 1.779 176.290 174.600 -0.149 0.000 1.005 61 S CA 0.434 58.558 58.200 -0.127 0.000 0.942 61 S CB -0.172 62.968 63.200 -0.100 0.000 0.776 61 S HN 0.300 nan 8.310 nan 0.000 0.514 62 R N 0.709 121.102 120.500 -0.178 0.000 2.115 62 R HA -0.014 4.326 4.340 -0.001 0.000 0.226 62 R C 2.102 178.245 176.300 -0.261 0.000 1.100 62 R CA 1.121 57.120 56.100 -0.167 0.000 0.980 62 R CB -0.520 29.706 30.300 -0.124 0.000 0.875 62 R HN 0.299 nan 8.270 nan 0.000 0.445 63 V N 0.432 120.094 119.914 -0.421 0.000 2.295 63 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 63 V C 2.163 177.908 176.094 -0.582 0.000 1.049 63 V CA 2.241 64.057 62.300 -0.808 0.000 1.024 63 V CB -0.946 30.137 31.823 -1.233 0.000 0.648 63 V HN 0.320 nan 8.190 nan 0.000 0.447 64 T N -0.577 113.808 114.554 -0.282 0.000 2.699 64 T HA -0.266 4.084 4.350 -0.001 0.000 0.268 64 T C 1.867 176.506 174.700 -0.103 0.000 1.036 64 T CA 2.114 64.167 62.100 -0.078 0.000 1.147 64 T CB -0.657 68.226 68.868 0.025 0.000 0.862 64 T HN 0.551 nan 8.240 nan 0.000 0.446 65 C N 0.576 119.804 119.300 -0.119 0.000 2.456 65 C HA 0.229 4.688 4.460 -0.001 0.000 0.279 65 C C 2.580 177.512 174.990 -0.097 0.000 1.427 65 C CA 0.068 59.054 59.018 -0.053 0.000 1.778 65 C CB -1.398 26.324 27.740 -0.030 0.000 1.842 65 C HN 0.515 nan 8.230 nan 0.000 0.531 66 L N -1.398 119.683 121.223 -0.237 0.000 2.249 66 L HA 0.001 4.340 4.340 -0.001 0.000 0.207 66 L C 2.304 179.011 176.870 -0.271 0.000 1.090 66 L CA 1.125 55.811 54.840 -0.257 0.000 0.802 66 L CB -0.406 41.454 42.059 -0.332 0.000 0.947 66 L HN 0.263 nan 8.230 nan 0.000 0.453 67 Y N -0.442 119.613 120.300 -0.408 0.000 2.220 67 Y HA -0.094 4.456 4.550 -0.001 0.000 0.291 67 Y C 0.928 176.420 175.900 -0.681 0.000 1.129 67 Y CA 0.770 58.452 58.100 -0.698 0.000 1.161 67 Y CB -0.218 37.480 38.460 -1.269 0.000 0.997 67 Y HN 0.002 nan 8.280 nan 0.000 0.522 68 F N 0.654 120.702 119.950 0.163 0.000 2.530 68 F HA 0.357 4.884 4.527 -0.001 0.000 0.318 68 F C -1.814 174.060 175.800 0.123 0.000 1.356 68 F CA -2.003 56.074 58.000 0.127 0.000 1.135 68 F CB 0.582 39.638 39.000 0.092 0.000 1.315 68 F HN -0.121 nan 8.300 nan 0.000 0.549 69 P HA -0.171 nan 4.420 nan 0.000 0.228 69 P C 0.607 177.958 177.300 0.084 0.000 1.151 69 P CA 1.202 64.343 63.100 0.069 0.000 0.770 69 P CB 0.303 31.889 31.700 -0.191 0.000 0.786 70 K N -0.528 119.966 120.400 0.157 0.000 2.498 70 K HA 0.350 4.669 4.320 -0.001 0.000 0.207 70 K C 0.783 177.501 176.600 0.197 0.000 1.033 70 K CA -0.413 55.953 56.287 0.131 0.000 1.138 70 K CB 0.609 33.206 32.500 0.163 0.000 0.860 70 K HN 0.036 nan 8.250 nan 0.000 0.490 71 A N 1.161 124.163 122.820 0.304 0.000 2.425 71 A HA 0.281 4.600 4.320 -0.001 0.000 0.242 71 A C 0.340 178.058 177.584 0.223 0.000 1.077 71 A CA -0.361 51.797 52.037 0.201 0.000 0.781 71 A CB 0.129 19.212 19.000 0.139 0.000 1.020 71 A HN 0.335 nan 8.150 nan 0.000 0.494 72 L N 1.572 122.853 121.223 0.097 0.000 2.456 72 L HA 0.041 4.380 4.340 -0.001 0.000 0.272 72 L C 0.838 177.773 176.870 0.109 0.000 1.189 72 L CA -0.501 54.393 54.840 0.089 0.000 0.846 72 L CB 0.173 42.249 42.059 0.029 0.000 1.111 72 L HN 0.757 nan 8.230 nan 0.000 0.475 73 D N 1.506 121.989 120.400 0.138 0.000 2.158 73 D HA -0.200 4.440 4.640 -0.001 0.000 0.197 73 D C 1.212 177.529 176.300 0.027 0.000 0.995 73 D CA 1.741 55.816 54.000 0.125 0.000 0.846 73 D CB -0.107 40.758 40.800 0.108 0.000 0.941 73 D HN 0.700 nan 8.370 nan 0.000 0.456 74 D N -0.637 119.778 120.400 0.025 0.000 2.328 74 D HA -0.009 4.631 4.640 -0.001 0.000 0.226 74 D C 1.419 177.657 176.300 -0.102 0.000 1.066 74 D CA 0.123 54.116 54.000 -0.013 0.000 0.861 74 D CB -0.097 40.754 40.800 0.085 0.000 0.912 74 D HN 0.164 nan 8.370 nan 0.000 0.521 75 R N -0.731 119.726 120.500 -0.072 0.000 2.342 75 R HA 0.223 4.563 4.340 -0.001 0.000 0.204 75 R C 1.653 177.901 176.300 -0.086 0.000 0.882 75 R CA -0.342 55.735 56.100 -0.039 0.000 1.041 75 R CB -0.073 30.184 30.300 -0.071 0.000 1.188 75 R HN 0.024 nan 8.270 nan 0.000 0.598 76 I N 2.707 123.201 120.570 -0.126 0.000 2.236 76 I HA -0.341 3.828 4.170 -0.001 0.000 0.249 76 I C 2.454 178.475 176.117 -0.160 0.000 1.102 76 I CA 1.845 63.038 61.300 -0.178 0.000 1.365 76 I CB -0.423 37.307 38.000 -0.450 0.000 1.051 76 I HN 0.288 nan 8.210 nan 0.000 0.420 77 H N -0.653 118.249 119.070 -0.280 0.000 2.491 77 H HA -0.170 4.385 4.556 -0.001 0.000 0.290 77 H C 2.076 177.265 175.328 -0.232 0.000 1.050 77 H CA 1.585 57.465 56.048 -0.280 0.000 1.309 77 H CB -1.133 28.407 29.762 -0.371 0.000 1.392 77 H HN 0.438 nan 8.280 nan 0.000 0.554 78 F N 1.694 121.168 119.950 -0.794 0.000 2.084 78 F HA -0.062 4.465 4.527 -0.001 0.000 0.296 78 F C 3.197 178.789 175.800 -0.346 0.000 1.111 78 F CA 0.942 58.567 58.000 -0.626 0.000 1.224 78 F CB -0.322 38.424 39.000 -0.423 0.000 0.991 78 F HN 0.308 nan 8.300 nan 0.000 0.471 79 A N -0.424 122.374 122.820 -0.037 0.000 1.892 79 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 79 A C 2.248 179.828 177.584 -0.007 0.000 1.188 79 A CA 1.980 53.991 52.037 -0.043 0.000 0.631 79 A CB -1.562 17.448 19.000 0.016 0.000 0.822 79 A HN 0.529 nan 8.150 nan 0.000 0.447 80 C N -1.052 118.242 119.300 -0.011 0.000 2.393 80 C HA -0.142 4.318 4.460 -0.001 0.000 0.276 80 C C 2.882 177.861 174.990 -0.018 0.000 1.215 80 C CA 1.298 60.307 59.018 -0.015 0.000 1.743 80 C CB -1.433 26.293 27.740 -0.023 0.000 2.044 80 C HN 0.623 nan 8.230 nan 0.000 0.464 81 R N 0.085 120.598 120.500 0.022 0.000 2.091 81 R HA -0.138 4.202 4.340 -0.001 0.000 0.238 81 R C 2.078 178.443 176.300 0.108 0.000 1.136 81 R CA 1.247 57.443 56.100 0.160 0.000 0.959 81 R CB -0.599 29.787 30.300 0.144 0.000 0.856 81 R HN 0.419 nan 8.270 nan 0.000 0.437 82 L N 1.047 122.250 121.223 -0.034 0.000 2.017 82 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 82 L C 1.962 178.809 176.870 -0.039 0.000 1.073 82 L CA 1.693 56.482 54.840 -0.086 0.000 0.745 82 L CB -0.390 41.528 42.059 -0.235 0.000 0.894 82 L HN 0.135 nan 8.230 nan 0.000 0.432 83 L N -1.445 119.755 121.223 -0.037 0.000 2.056 83 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 83 L C 2.308 179.161 176.870 -0.029 0.000 1.078 83 L CA 1.586 56.434 54.840 0.013 0.000 0.749 83 L CB -1.105 41.003 42.059 0.081 0.000 0.901 83 L HN 0.241 nan 8.230 nan 0.000 0.433 84 T N -0.717 113.720 114.554 -0.195 0.000 2.849 84 T HA -0.179 4.170 4.350 -0.001 0.000 0.270 84 T C 1.785 176.196 174.700 -0.483 0.000 1.066 84 T CA 1.346 63.156 62.100 -0.483 0.000 1.130 84 T CB -0.059 68.440 68.868 -0.615 0.000 0.864 84 T HN 0.164 nan 8.240 nan 0.000 0.481 85 V N 0.324 120.139 119.914 -0.166 0.000 2.825 85 V HA 0.195 4.315 4.120 -0.001 0.000 0.246 85 V C 2.031 178.123 176.094 -0.005 0.000 1.068 85 V CA 0.745 63.048 62.300 0.005 0.000 1.088 85 V CB -0.210 31.789 31.823 0.293 0.000 0.733 85 V HN 0.448 nan 8.190 nan 0.000 0.468 86 L N -1.102 120.122 121.223 0.001 0.000 2.201 86 L HA -0.092 4.247 4.340 -0.001 0.000 0.212 86 L C 2.223 179.028 176.870 -0.109 0.000 1.105 86 L CA 1.554 56.401 54.840 0.012 0.000 0.775 86 L CB -0.439 41.609 42.059 -0.018 0.000 0.913 86 L HN 0.333 nan 8.230 nan 0.000 0.440 87 F N -0.449 119.336 119.950 -0.275 0.000 2.179 87 F HA -0.094 4.433 4.527 -0.001 0.000 0.292 87 F C 2.272 177.910 175.800 -0.271 0.000 1.089 87 F CA 0.893 58.674 58.000 -0.364 0.000 1.295 87 F CB -0.213 38.208 39.000 -0.964 0.000 1.041 87 F HN -0.153 nan 8.300 nan 0.000 0.487 88 L N -0.137 120.975 121.223 -0.186 0.000 2.081 88 L HA -0.271 4.069 4.340 -0.001 0.000 0.212 88 L C 2.184 179.068 176.870 0.024 0.000 1.080 88 L CA 1.373 56.100 54.840 -0.189 0.000 0.754 88 L CB -0.518 41.102 42.059 -0.731 0.000 0.893 88 L HN 0.207 nan 8.230 nan 0.000 0.433 89 I N -0.728 119.891 120.570 0.082 0.000 2.406 89 I HA -0.245 3.924 4.170 -0.001 0.000 0.249 89 I C 2.144 178.321 176.117 0.099 0.000 1.122 89 I CA 1.129 62.561 61.300 0.220 0.000 1.431 89 I CB -0.274 37.912 38.000 0.310 0.000 1.087 89 I HN 0.272 nan 8.210 nan 0.000 0.424 90 D N 1.692 122.124 120.400 0.053 0.000 2.103 90 D HA -0.310 4.330 4.640 -0.001 0.000 0.190 90 D C 1.796 178.112 176.300 0.028 0.000 0.997 90 D CA 1.797 55.811 54.000 0.022 0.000 0.833 90 D CB -0.176 40.608 40.800 -0.028 0.000 0.961 90 D HN 0.389 nan 8.370 nan 0.000 0.447 91 D N -0.380 120.051 120.400 0.052 0.000 2.390 91 D HA -0.125 4.514 4.640 -0.001 0.000 0.235 91 D C 1.683 177.924 176.300 -0.097 0.000 1.040 91 D CA 0.162 54.167 54.000 0.009 0.000 0.923 91 D CB 0.051 40.900 40.800 0.083 0.000 0.886 91 D HN 0.320 nan 8.370 nan 0.000 0.532 92 L N -0.355 120.843 121.223 -0.042 0.000 2.575 92 L HA 0.253 4.593 4.340 -0.001 0.000 0.228 92 L C 2.106 178.906 176.870 -0.117 0.000 1.075 92 L CA 0.359 55.151 54.840 -0.080 0.000 0.867 92 L CB 0.017 42.081 42.059 0.008 0.000 1.097 92 L HN -0.037 nan 8.230 nan 0.000 0.485 93 L N -0.653 120.522 121.223 -0.079 0.000 2.240 93 L HA -0.081 4.259 4.340 -0.001 0.000 0.211 93 L C 2.178 179.070 176.870 0.035 0.000 1.106 93 L CA 0.839 55.652 54.840 -0.044 0.000 0.793 93 L CB -0.339 41.715 42.059 -0.008 0.000 0.927 93 L HN 0.348 nan 8.230 nan 0.000 0.446 94 E N 0.317 120.539 120.200 0.038 0.000 2.401 94 E HA -0.201 4.149 4.350 -0.001 0.000 0.199 94 E C 0.806 177.634 176.600 0.381 0.000 1.023 94 E CA 0.909 57.391 56.400 0.137 0.000 0.859 94 E CB 0.135 29.878 29.700 0.072 0.000 0.780 94 E HN 0.610 nan 8.360 nan 0.000 0.523 95 Y N 0.299 120.599 120.300 0.001 0.000 2.720 95 Y HA 0.251 4.801 4.550 -0.001 0.000 0.277 95 Y C 0.053 175.941 175.900 -0.021 0.000 1.144 95 Y CA -1.016 57.080 58.100 -0.007 0.000 1.221 95 Y CB 0.307 38.767 38.460 -0.001 0.000 1.163 95 Y HN 0.022 nan 8.280 nan 0.000 0.537 96 M N -1.180 118.494 119.600 0.124 0.000 2.426 96 M HA 0.441 4.920 4.480 -0.001 0.000 0.289 96 M C -0.643 175.694 176.300 0.061 0.000 1.168 96 M CA -1.011 54.323 55.300 0.057 0.000 0.933 96 M CB 1.562 34.166 32.600 0.007 0.000 1.750 96 M HN -0.046 nan 8.290 nan 0.000 0.494 97 S N 1.030 116.764 115.700 0.056 0.000 2.576 97 S HA 0.208 4.678 4.470 -0.001 0.000 0.272 97 S C 0.647 175.316 174.600 0.115 0.000 1.352 97 S CA -0.384 57.869 58.200 0.088 0.000 1.021 97 S CB 0.504 63.748 63.200 0.073 0.000 0.887 97 S HN 0.783 nan 8.310 nan 0.000 0.542 98 F N 2.295 122.258 119.950 0.021 0.000 2.147 98 F HA -0.218 4.308 4.527 -0.000 0.000 0.301 98 F C 2.234 178.049 175.800 0.026 0.000 1.084 98 F CA 2.146 60.159 58.000 0.022 0.000 1.268 98 F CB -0.788 38.224 39.000 0.020 0.000 1.009 98 F HN 0.919 nan 8.300 nan 0.000 0.486 99 E N -0.505 119.562 120.200 -0.222 0.000 2.017 99 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 99 E C 2.049 178.532 176.600 -0.195 0.000 0.997 99 E CA 1.271 57.486 56.400 -0.309 0.000 0.804 99 E CB -0.958 28.675 29.700 -0.110 0.000 0.757 99 E HN 0.438 nan 8.360 nan 0.000 0.448 100 E N 1.001 121.155 120.200 -0.076 0.000 2.021 100 E HA -0.179 4.170 4.350 -0.001 0.000 0.200 100 E C 2.275 178.875 176.600 0.001 0.000 1.015 100 E CA 1.597 57.984 56.400 -0.020 0.000 0.824 100 E CB -0.737 28.964 29.700 0.001 0.000 0.762 100 E HN 0.448 nan 8.360 nan 0.000 0.454 101 G N 0.564 109.357 108.800 -0.011 0.000 2.514 101 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.217 101 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.217 101 G C 1.766 176.694 174.900 0.047 0.000 1.198 101 G CA 1.570 46.683 45.100 0.021 0.000 0.780 101 G HN 0.367 nan 8.290 nan 0.000 0.565 102 S N 0.692 116.339 115.700 -0.088 0.000 2.380 102 S HA -0.106 4.364 4.470 -0.001 0.000 0.229 102 S C 2.667 177.225 174.600 -0.070 0.000 1.043 102 S CA 2.003 60.122 58.200 -0.135 0.000 1.038 102 S CB -0.493 62.413 63.200 -0.490 0.000 0.872 102 S HN 0.647 nan 8.310 nan 0.000 0.456 103 A N -0.083 122.694 122.820 -0.073 0.000 1.854 103 A HA 0.005 4.325 4.320 -0.001 0.000 0.214 103 A C 1.966 179.573 177.584 0.038 0.000 1.192 103 A CA 1.508 53.526 52.037 -0.033 0.000 0.611 103 A CB -1.354 17.622 19.000 -0.040 0.000 0.832 103 A HN 0.733 nan 8.150 nan 0.000 0.442 104 Y N 1.213 121.490 120.300 -0.038 0.000 2.102 104 Y HA -0.353 4.197 4.550 -0.001 0.000 0.280 104 Y C 2.304 178.214 175.900 0.015 0.000 1.178 104 Y CA 2.542 60.640 58.100 -0.004 0.000 1.146 104 Y CB -0.336 38.132 38.460 0.014 0.000 0.968 104 Y HN 0.384 nan 8.280 nan 0.000 0.504 105 N N 0.054 118.899 118.700 0.241 0.000 2.135 105 N HA -0.158 4.581 4.740 -0.001 0.000 0.186 105 N C 1.756 177.286 175.510 0.033 0.000 1.027 105 N CA 1.431 54.575 53.050 0.157 0.000 0.849 105 N CB -0.398 38.195 38.487 0.176 0.000 1.002 105 N HN 0.382 nan 8.380 nan 0.000 0.425 106 E N 0.812 121.015 120.200 0.004 0.000 2.209 106 E HA -0.122 4.227 4.350 -0.001 0.000 0.196 106 E C 1.529 178.083 176.600 -0.078 0.000 0.993 106 E CA 1.065 57.437 56.400 -0.047 0.000 0.819 106 E CB -0.028 29.639 29.700 -0.055 0.000 0.745 106 E HN 0.240 nan 8.360 nan 0.000 0.477 107 K N -0.563 119.788 120.400 -0.081 0.000 2.288 107 K HA 0.014 4.333 4.320 -0.001 0.000 0.201 107 K C 1.512 178.055 176.600 -0.095 0.000 1.048 107 K CA 0.534 56.763 56.287 -0.097 0.000 0.956 107 K CB 0.085 32.515 32.500 -0.116 0.000 0.746 107 K HN 0.201 nan 8.250 nan 0.000 0.461 108 L N 0.425 121.597 121.223 -0.085 0.000 2.446 108 L HA 0.028 4.368 4.340 -0.001 0.000 0.219 108 L C 1.848 178.710 176.870 -0.013 0.000 1.116 108 L CA 0.124 54.944 54.840 -0.033 0.000 0.844 108 L CB -0.042 42.018 42.059 0.001 0.000 0.970 108 L HN 0.146 nan 8.230 nan 0.000 0.457 109 I N 1.014 121.536 120.570 -0.080 0.000 2.163 109 I HA -0.163 4.006 4.170 -0.001 0.000 0.240 109 I C -0.150 175.810 176.117 -0.263 0.000 1.081 109 I CA 1.347 62.518 61.300 -0.214 0.000 1.353 109 I CB -1.431 36.289 38.000 -0.466 0.000 1.054 109 I HN 0.202 nan 8.210 nan 0.000 0.407 110 P HA -0.143 nan 4.420 nan 0.000 0.218 110 P C 1.893 179.156 177.300 -0.062 0.000 1.149 110 P CA 1.645 64.653 63.100 -0.153 0.000 0.817 110 P CB -0.072 31.557 31.700 -0.118 0.000 0.785 111 I N -0.077 120.484 120.570 -0.015 0.000 2.361 111 I HA -0.183 3.986 4.170 -0.001 0.000 0.251 111 I C 2.331 178.505 176.117 0.094 0.000 1.133 111 I CA 1.305 62.665 61.300 0.101 0.000 1.413 111 I CB -0.585 37.479 38.000 0.107 0.000 1.073 111 I HN -0.033 nan 8.210 nan 0.000 0.424 112 S N 0.384 116.055 115.700 -0.049 0.000 2.387 112 S HA -0.073 4.396 4.470 -0.001 0.000 0.226 112 S C 2.018 176.360 174.600 -0.429 0.000 1.026 112 S CA 0.952 58.955 58.200 -0.328 0.000 0.972 112 S CB -0.172 62.787 63.200 -0.402 0.000 0.814 112 S HN 0.400 nan 8.310 nan 0.000 0.477 113 R N 0.262 120.635 120.500 -0.213 0.000 2.153 113 R HA 0.081 4.421 4.340 -0.001 0.000 0.218 113 R C 1.583 177.831 176.300 -0.087 0.000 1.072 113 R CA 0.708 56.718 56.100 -0.150 0.000 0.990 113 R CB -0.156 30.081 30.300 -0.106 0.000 0.889 113 R HN 0.504 nan 8.270 nan 0.000 0.452 114 G N 0.927 109.713 108.800 -0.024 0.000 2.141 114 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.231 114 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.231 114 G C 0.163 175.130 174.900 0.112 0.000 0.984 114 G CA 0.275 45.417 45.100 0.070 0.000 0.660 114 G HN 0.277 nan 8.290 nan 0.000 0.525 115 D N -0.354 120.075 120.400 0.048 0.000 2.355 115 D HA 0.236 4.876 4.640 -0.001 0.000 0.218 115 D C 0.805 177.127 176.300 0.036 0.000 1.004 115 D CA 0.796 54.812 54.000 0.027 0.000 0.880 115 D CB 0.898 41.687 40.800 -0.020 0.000 0.911 115 D HN 0.359 nan 8.370 nan 0.000 0.528 116 V N 2.113 122.067 119.914 0.067 0.000 2.668 116 V HA 0.159 4.279 4.120 -0.001 0.000 0.304 116 V C -0.199 175.919 176.094 0.040 0.000 1.071 116 V CA -0.934 61.385 62.300 0.033 0.000 0.894 116 V CB 2.916 34.737 31.823 -0.003 0.000 1.008 116 V HN -0.091 nan 8.190 nan 0.000 0.425 117 L N 6.322 127.506 121.223 -0.065 0.000 2.452 117 L HA 0.470 4.810 4.340 -0.001 0.000 0.267 117 L C -1.918 174.805 176.870 -0.246 0.000 1.188 117 L CA -1.039 53.621 54.840 -0.300 0.000 0.821 117 L CB 0.805 42.710 42.059 -0.256 0.000 1.102 117 L HN 0.465 nan 8.230 nan 0.000 0.470 118 P HA 0.143 nan 4.420 nan 0.000 0.287 118 P C -0.992 176.272 177.300 -0.060 0.000 1.270 118 P CA -0.617 62.409 63.100 -0.123 0.000 0.844 118 P CB 1.459 33.142 31.700 -0.029 0.000 1.068 119 D N 2.217 122.614 120.400 -0.004 0.000 2.359 119 D HA 0.033 4.672 4.640 -0.001 0.000 0.250 119 D C 1.103 177.477 176.300 0.125 0.000 1.264 119 D CA -0.179 53.834 54.000 0.022 0.000 0.911 119 D CB 0.295 41.097 40.800 0.004 0.000 1.056 119 D HN 0.029 nan 8.370 nan 0.000 0.499 120 R N 1.766 122.331 120.500 0.108 0.000 2.388 120 R HA -0.125 4.215 4.340 -0.001 0.000 0.233 120 R C 1.764 178.204 176.300 0.234 0.000 1.156 120 R CA 0.801 56.988 56.100 0.146 0.000 1.036 120 R CB -0.404 29.872 30.300 -0.040 0.000 0.847 120 R HN 0.294 nan 8.270 nan 0.000 0.483 121 S N -0.829 114.971 115.700 0.167 0.000 2.524 121 S HA 0.165 4.635 4.470 -0.001 0.000 0.216 121 S C 0.217 174.885 174.600 0.113 0.000 0.987 121 S CA -0.159 58.116 58.200 0.125 0.000 0.909 121 S CB 0.254 63.481 63.200 0.046 0.000 0.781 121 S HN 0.045 nan 8.310 nan 0.000 0.521 122 I N 2.753 123.382 120.570 0.099 0.000 2.371 122 I HA 0.370 4.540 4.170 -0.001 0.000 0.282 122 I C -2.053 173.843 176.117 -0.368 0.000 1.031 122 I CA -2.626 58.625 61.300 -0.083 0.000 1.180 122 I CB 0.652 38.599 38.000 -0.089 0.000 1.336 122 I HN -0.083 nan 8.210 nan 0.000 0.467 123 P HA -0.199 nan 4.420 nan 0.000 0.215 123 P C 1.998 178.890 177.300 -0.679 0.000 1.163 123 P CA 1.188 63.714 63.100 -0.957 0.000 0.894 123 P CB 0.544 32.010 31.700 -0.390 0.000 0.791 124 V N 0.005 119.743 119.914 -0.292 0.000 2.453 124 V HA -0.307 3.812 4.120 -0.001 0.000 0.252 124 V C 1.999 178.075 176.094 -0.029 0.000 1.068 124 V CA 2.067 64.394 62.300 0.046 0.000 1.070 124 V CB -0.855 31.028 31.823 0.101 0.000 0.664 124 V HN 0.157 nan 8.190 nan 0.000 0.461 125 E N -0.434 119.676 120.200 -0.151 0.000 2.021 125 E HA -0.189 4.161 4.350 -0.001 0.000 0.189 125 E C 2.184 178.830 176.600 0.078 0.000 0.980 125 E CA 1.624 58.002 56.400 -0.037 0.000 0.803 125 E CB -0.485 29.189 29.700 -0.043 0.000 0.766 125 E HN 0.937 nan 8.360 nan 0.000 0.449 126 Y N 0.753 121.118 120.300 0.108 0.000 2.352 126 Y HA -0.078 4.471 4.550 -0.001 0.000 0.292 126 Y C 1.948 177.970 175.900 0.203 0.000 1.136 126 Y CA 0.368 58.559 58.100 0.152 0.000 1.227 126 Y CB -0.464 38.048 38.460 0.087 0.000 0.991 126 Y HN -0.059 nan 8.280 nan 0.000 0.545 127 I N 0.903 121.552 120.570 0.133 0.000 2.226 127 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 127 I C 2.434 178.695 176.117 0.239 0.000 1.100 127 I CA 1.041 62.467 61.300 0.210 0.000 1.374 127 I CB -0.960 37.089 38.000 0.082 0.000 1.057 127 I HN 0.306 nan 8.210 nan 0.000 0.413 128 I N -0.007 120.716 120.570 0.254 0.000 2.179 128 I HA -0.322 3.847 4.170 -0.001 0.000 0.242 128 I C 2.647 179.007 176.117 0.404 0.000 1.088 128 I CA 1.547 63.048 61.300 0.335 0.000 1.357 128 I CB -1.224 36.965 38.000 0.315 0.000 1.051 128 I HN 0.183 nan 8.210 nan 0.000 0.409 129 Y N 2.503 122.946 120.300 0.239 0.000 2.049 129 Y HA -0.319 4.231 4.550 -0.001 0.000 0.277 129 Y C 2.422 178.452 175.900 0.217 0.000 1.143 129 Y CA 2.164 60.394 58.100 0.218 0.000 1.115 129 Y CB -0.435 38.130 38.460 0.176 0.000 0.975 129 Y HN 0.232 nan 8.280 nan 0.000 0.487 130 D N 0.324 120.927 120.400 0.339 0.000 2.133 130 D HA -0.232 4.408 4.640 -0.001 0.000 0.195 130 D C 2.417 178.767 176.300 0.084 0.000 0.997 130 D CA 1.395 55.510 54.000 0.192 0.000 0.840 130 D CB -0.800 40.144 40.800 0.240 0.000 0.947 130 D HN 0.376 nan 8.370 nan 0.000 0.452 131 L N -0.312 120.965 121.223 0.089 0.000 1.971 131 L HA -0.204 4.136 4.340 -0.001 0.000 0.215 131 L C 2.037 178.835 176.870 -0.121 0.000 1.072 131 L CA 1.892 56.719 54.840 -0.022 0.000 0.758 131 L CB -1.074 40.952 42.059 -0.056 0.000 0.889 131 L HN 0.166 nan 8.230 nan 0.000 0.433 132 W N 0.542 121.783 121.300 -0.097 0.000 2.402 132 W HA -0.136 4.523 4.660 -0.001 0.000 0.286 132 W C 2.639 179.040 176.519 -0.197 0.000 1.221 132 W CA 0.754 57.995 57.345 -0.173 0.000 1.257 132 W CB -0.088 29.282 29.460 -0.151 0.000 1.120 132 W HN 0.236 nan 8.180 nan 0.000 0.551 133 E N -0.001 120.189 120.200 -0.016 0.000 2.051 133 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 133 E C 2.252 178.846 176.600 -0.010 0.000 0.991 133 E CA 1.930 58.282 56.400 -0.079 0.000 0.799 133 E CB -1.092 28.507 29.700 -0.168 0.000 0.748 133 E HN 0.337 nan 8.360 nan 0.000 0.449 134 S N 0.342 116.058 115.700 0.026 0.000 2.419 134 S HA -0.104 4.365 4.470 -0.001 0.000 0.233 134 S C 2.104 176.688 174.600 -0.026 0.000 1.016 134 S CA 0.957 59.232 58.200 0.124 0.000 0.974 134 S CB -0.262 63.118 63.200 0.299 0.000 0.786 134 S HN 0.145 nan 8.310 nan 0.000 0.492 135 M N 0.912 120.331 119.600 -0.300 0.000 2.156 135 M HA 0.052 4.532 4.480 -0.001 0.000 0.264 135 M C 2.723 178.921 176.300 -0.170 0.000 1.067 135 M CA 1.153 56.094 55.300 -0.599 0.000 1.131 135 M CB -0.315 31.808 32.600 -0.795 0.000 1.368 135 M HN 0.305 nan 8.290 nan 0.000 0.416 136 R N 0.399 120.865 120.500 -0.057 0.000 2.073 136 R HA -0.065 4.274 4.340 -0.001 0.000 0.234 136 R C 2.321 178.639 176.300 0.030 0.000 1.134 136 R CA 1.532 57.642 56.100 0.016 0.000 0.952 136 R CB -0.628 29.686 30.300 0.024 0.000 0.850 136 R HN 0.349 nan 8.270 nan 0.000 0.433 137 A N 0.369 123.212 122.820 0.037 0.000 2.024 137 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 137 A C 1.863 179.498 177.584 0.085 0.000 1.164 137 A CA 1.811 53.885 52.037 0.061 0.000 0.643 137 A CB -0.589 18.462 19.000 0.085 0.000 0.806 137 A HN 0.427 nan 8.150 nan 0.000 0.451 138 H N -1.710 117.370 119.070 0.017 0.000 2.448 138 H HA 0.114 4.669 4.556 -0.001 0.000 0.292 138 H C -0.368 174.959 175.328 -0.001 0.000 1.035 138 H CA 1.328 57.403 56.048 0.045 0.000 1.349 138 H CB 0.429 30.244 29.762 0.088 0.000 1.425 138 H HN 0.357 nan 8.280 nan 0.000 0.539 139 D N -0.785 119.651 120.400 0.061 0.000 2.668 139 D HA 0.032 4.672 4.640 -0.001 0.000 0.234 139 D C 0.613 176.963 176.300 0.084 0.000 1.349 139 D CA -0.227 53.789 54.000 0.025 0.000 0.889 139 D CB 0.066 40.872 40.800 0.010 0.000 1.520 139 D HN 0.275 nan 8.370 nan 0.000 0.521 140 R N 1.510 122.035 120.500 0.041 0.000 2.094 140 R HA -0.240 4.100 4.340 -0.001 0.000 0.239 140 R C 1.095 177.426 176.300 0.052 0.000 1.137 140 R CA 2.373 58.498 56.100 0.042 0.000 0.943 140 R CB 0.322 30.634 30.300 0.020 0.000 0.850 140 R HN 0.255 nan 8.270 nan 0.000 0.433 141 E N 0.541 120.763 120.200 0.037 0.000 2.021 141 E HA -0.241 4.108 4.350 -0.001 0.000 0.200 141 E C 2.070 178.708 176.600 0.063 0.000 1.015 141 E CA 2.171 58.592 56.400 0.034 0.000 0.824 141 E CB -0.420 29.289 29.700 0.015 0.000 0.762 141 E HN 0.386 nan 8.360 nan 0.000 0.454 142 M N 0.288 119.947 119.600 0.098 0.000 2.202 142 M HA -0.115 4.364 4.480 -0.001 0.000 0.262 142 M C 2.342 178.800 176.300 0.264 0.000 1.063 142 M CA 1.520 56.929 55.300 0.183 0.000 1.097 142 M CB -0.406 32.300 32.600 0.176 0.000 1.382 142 M HN 0.231 nan 8.290 nan 0.000 0.413 143 A N 0.293 123.256 122.820 0.238 0.000 1.930 143 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 143 A C 1.739 179.361 177.584 0.063 0.000 1.175 143 A CA 1.690 53.744 52.037 0.029 0.000 0.627 143 A CB -0.540 18.480 19.000 0.033 0.000 0.815 143 A HN 0.383 nan 8.150 nan 0.000 0.443 144 D N -0.166 120.268 120.400 0.057 0.000 2.178 144 D HA -0.102 4.537 4.640 -0.001 0.000 0.202 144 D C 1.723 178.018 176.300 -0.009 0.000 0.974 144 D CA 1.125 55.136 54.000 0.018 0.000 0.841 144 D CB -0.331 40.477 40.800 0.013 0.000 0.953 144 D HN 0.634 nan 8.370 nan 0.000 0.478 145 E N 0.162 120.367 120.200 0.008 0.000 2.265 145 E HA -0.065 4.284 4.350 -0.001 0.000 0.196 145 E C 1.931 178.507 176.600 -0.041 0.000 0.996 145 E CA 0.317 56.711 56.400 -0.009 0.000 0.832 145 E CB 0.143 29.851 29.700 0.012 0.000 0.756 145 E HN 0.358 nan 8.360 nan 0.000 0.491 146 I N 0.641 121.183 120.570 -0.047 0.000 3.419 146 I HA -0.123 4.047 4.170 -0.001 0.000 0.286 146 I C 1.895 177.934 176.117 -0.130 0.000 1.268 146 I CA 0.135 61.390 61.300 -0.075 0.000 1.414 146 I CB 0.012 37.920 38.000 -0.152 0.000 1.074 146 I HN 0.121 nan 8.210 nan 0.000 0.457 147 L N 0.611 121.679 121.223 -0.258 0.000 1.956 147 L HA -0.268 4.072 4.340 -0.001 0.000 0.216 147 L C 2.621 178.836 176.870 -1.093 0.000 1.073 147 L CA 1.617 55.965 54.840 -0.819 0.000 0.762 147 L CB -0.657 41.116 42.059 -0.476 0.000 0.889 147 L HN 0.172 nan 8.230 nan 0.000 0.433 148 E N -0.265 119.705 120.200 -0.383 0.000 2.058 148 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 148 E C -0.350 176.188 176.600 -0.104 0.000 0.997 148 E CA 1.599 57.946 56.400 -0.089 0.000 0.801 148 E CB -1.166 28.551 29.700 0.029 0.000 0.746 148 E HN 0.293 nan 8.360 nan 0.000 0.450 149 P HA -0.143 nan 4.420 nan 0.000 0.215 149 P C 1.364 178.641 177.300 -0.038 0.000 1.153 149 P CA 1.142 64.208 63.100 -0.056 0.000 0.853 149 P CB 0.075 31.734 31.700 -0.068 0.000 0.788 150 V N -1.420 118.405 119.914 -0.148 0.000 2.358 150 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 150 V C 2.125 178.266 176.094 0.078 0.000 1.047 150 V CA 1.721 63.992 62.300 -0.049 0.000 1.035 150 V CB -1.412 30.380 31.823 -0.051 0.000 0.658 150 V HN -0.035 nan 8.190 nan 0.000 0.452 151 F N 0.027 120.017 119.950 0.068 0.000 2.134 151 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 151 F C 2.175 178.011 175.800 0.060 0.000 1.097 151 F CA 0.910 58.932 58.000 0.036 0.000 1.264 151 F CB -1.328 37.657 39.000 -0.025 0.000 1.001 151 F HN 0.060 nan 8.300 nan 0.000 0.479 152 L N -1.382 119.981 121.223 0.233 0.000 2.012 152 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 152 L C 2.485 179.447 176.870 0.153 0.000 1.073 152 L CA 1.443 56.377 54.840 0.156 0.000 0.748 152 L CB -0.756 41.370 42.059 0.112 0.000 0.891 152 L HN 0.075 nan 8.230 nan 0.000 0.431 153 F N 0.347 120.323 119.950 0.043 0.000 2.069 153 F HA -0.288 4.239 4.527 -0.001 0.000 0.298 153 F C 2.484 178.317 175.800 0.055 0.000 1.113 153 F CA 1.752 59.768 58.000 0.026 0.000 1.214 153 F CB -0.206 38.793 39.000 -0.001 0.000 0.978 153 F HN -0.052 nan 8.300 nan 0.000 0.474 154 M N -0.348 119.329 119.600 0.128 0.000 2.117 154 M HA -0.204 4.276 4.480 -0.001 0.000 0.262 154 M C 2.268 178.570 176.300 0.004 0.000 1.065 154 M CA 1.343 56.678 55.300 0.058 0.000 1.114 154 M CB -0.468 32.259 32.600 0.212 0.000 1.361 154 M HN 0.020 nan 8.290 nan 0.000 0.408 155 R N 0.536 121.066 120.500 0.050 0.000 2.080 155 R HA -0.083 4.256 4.340 -0.001 0.000 0.236 155 R C 2.338 178.649 176.300 0.018 0.000 1.137 155 R CA 1.867 57.996 56.100 0.048 0.000 0.943 155 R CB -1.298 29.041 30.300 0.065 0.000 0.846 155 R HN 0.430 nan 8.270 nan 0.000 0.431 156 A N 1.627 124.425 122.820 -0.036 0.000 1.940 156 A HA -0.230 4.089 4.320 -0.001 0.000 0.219 156 A C 2.159 179.690 177.584 -0.090 0.000 1.176 156 A CA 1.541 53.543 52.037 -0.058 0.000 0.631 156 A CB -0.536 18.408 19.000 -0.094 0.000 0.814 156 A HN 0.436 nan 8.150 nan 0.000 0.446 157 Q N -0.292 119.390 119.800 -0.197 0.000 2.217 157 Q HA -0.216 4.124 4.340 -0.001 0.000 0.209 157 Q C 2.177 178.175 176.000 -0.004 0.000 0.988 157 Q CA 2.021 57.722 55.803 -0.170 0.000 0.878 157 Q CB -0.798 27.805 28.738 -0.225 0.000 0.909 157 Q HN 0.956 nan 8.270 nan 0.000 0.424 158 T N 0.668 115.269 114.554 0.079 0.000 2.453 158 T HA -0.180 4.170 4.350 -0.001 0.000 0.243 158 T C 0.984 175.849 174.700 0.276 0.000 1.254 158 T CA 1.073 63.323 62.100 0.251 0.000 1.327 158 T CB -0.816 68.277 68.868 0.374 0.000 0.885 158 T HN 0.416 nan 8.240 nan 0.000 0.391 163 A N 1.424 124.208 122.820 -0.061 0.000 2.536 163 A HA 0.782 5.101 4.320 -0.001 0.000 0.329 163 A C -0.630 176.929 177.584 -0.041 0.000 1.321 163 A CA -0.482 51.527 52.037 -0.047 0.000 0.804 163 A CB 0.181 19.158 19.000 -0.037 0.000 1.126 163 A HN 0.846 nan 8.150 nan 0.000 0.480 164 R N 0.715 121.188 120.500 -0.044 0.000 2.752 164 R HA 0.627 4.967 4.340 -0.001 0.000 0.277 164 R C -3.355 172.926 176.300 -0.031 0.000 1.024 164 R CA -1.299 54.780 56.100 -0.035 0.000 0.866 164 R CB -0.766 29.511 30.300 -0.037 0.000 1.278 164 R HN 0.145 nan 8.270 nan 0.000 0.473 165 P HA 0.126 nan 4.420 nan 0.000 0.257 165 P C -0.959 176.335 177.300 -0.011 0.000 1.189 165 P CA 0.385 63.477 63.100 -0.013 0.000 0.780 165 P CB 0.358 32.053 31.700 -0.007 0.000 0.772 166 M N 2.970 122.567 119.600 -0.006 0.000 2.085 166 M HA 0.349 4.829 4.480 -0.001 0.000 0.309 166 M C 0.576 176.895 176.300 0.032 0.000 0.947 166 M CA -0.160 55.148 55.300 0.013 0.000 0.918 166 M CB 2.033 34.641 32.600 0.012 0.000 1.504 166 M HN 0.380 nan 8.290 nan 0.000 0.420 167 G N 1.571 110.398 108.800 0.044 0.000 2.537 167 G HA2 0.443 4.403 3.960 -0.001 0.000 0.297 167 G HA3 0.443 4.403 3.960 -0.001 0.000 0.297 167 G C 0.538 175.488 174.900 0.084 0.000 1.310 167 G CA -0.567 44.560 45.100 0.044 0.000 1.027 167 G HN 0.667 nan 8.290 nan 0.000 0.505 168 L N 0.463 121.727 121.223 0.069 0.000 2.046 168 L HA 0.078 4.418 4.340 -0.001 0.000 0.208 168 L C 2.704 179.677 176.870 0.171 0.000 1.077 168 L CA 2.934 57.838 54.840 0.107 0.000 0.747 168 L CB -0.888 41.212 42.059 0.069 0.000 0.896 168 L HN 0.574 nan 8.230 nan 0.000 0.432 169 G N -1.152 107.723 108.800 0.126 0.000 2.421 169 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 169 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 169 G C 1.510 176.486 174.900 0.126 0.000 1.171 169 G CA 0.571 45.745 45.100 0.124 0.000 0.775 169 G HN 0.600 nan 8.290 nan 0.000 0.543 170 G N -0.203 108.665 108.800 0.113 0.000 2.418 170 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 170 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 170 G C 1.639 176.622 174.900 0.139 0.000 1.158 170 G CA 1.119 46.278 45.100 0.098 0.000 0.771 170 G HN 0.439 nan 8.290 nan 0.000 0.545 171 Y N 1.121 121.459 120.300 0.062 0.000 2.145 171 Y HA -0.068 4.482 4.550 -0.001 0.000 0.286 171 Y C 2.594 178.584 175.900 0.150 0.000 1.145 171 Y CA 1.533 59.695 58.100 0.103 0.000 1.148 171 Y CB -0.207 38.297 38.460 0.073 0.000 0.981 171 Y HN 0.109 nan 8.280 nan 0.000 0.507 172 L N 0.032 121.400 121.223 0.242 0.000 2.093 172 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 172 L C 2.631 179.493 176.870 -0.015 0.000 1.085 172 L CA 1.574 56.477 54.840 0.104 0.000 0.755 172 L CB -0.667 41.504 42.059 0.187 0.000 0.904 172 L HN 0.269 nan 8.230 nan 0.000 0.435 173 E N 0.247 120.471 120.200 0.040 0.000 2.077 173 E HA -0.290 4.059 4.350 -0.001 0.000 0.193 173 E C 2.141 178.744 176.600 0.006 0.000 0.989 173 E CA 1.599 58.011 56.400 0.019 0.000 0.800 173 E CB -0.246 29.485 29.700 0.051 0.000 0.746 173 E HN 0.546 nan 8.360 nan 0.000 0.452 174 Y N 0.936 121.158 120.300 -0.130 0.000 2.224 174 Y HA -0.161 4.389 4.550 -0.001 0.000 0.289 174 Y C 2.151 177.921 175.900 -0.217 0.000 1.146 174 Y CA 1.600 59.601 58.100 -0.165 0.000 1.182 174 Y CB 0.122 38.463 38.460 -0.198 0.000 0.983 174 Y HN -0.064 nan 8.280 nan 0.000 0.524 175 R N 0.944 121.259 120.500 -0.308 0.000 2.276 175 R HA -0.067 4.273 4.340 -0.001 0.000 0.203 175 R C 1.651 177.795 176.300 -0.260 0.000 1.017 175 R CA 0.965 56.846 56.100 -0.365 0.000 1.010 175 R CB -0.420 29.681 30.300 -0.331 0.000 0.900 175 R HN 0.611 nan 8.270 nan 0.000 0.469 176 E N 0.239 120.315 120.200 -0.206 0.000 2.338 176 E HA -0.102 4.248 4.350 -0.001 0.000 0.197 176 E C 0.845 177.360 176.600 -0.143 0.000 1.007 176 E CA 0.688 56.991 56.400 -0.162 0.000 0.849 176 E CB 0.117 29.746 29.700 -0.119 0.000 0.774 176 E HN 0.202 nan 8.360 nan 0.000 0.506 177 R N 0.891 121.278 120.500 -0.189 0.000 2.613 177 R HA 0.092 4.432 4.340 -0.001 0.000 0.361 177 R C -0.454 175.717 176.300 -0.214 0.000 1.072 177 R CA -0.261 55.737 56.100 -0.170 0.000 1.089 177 R CB 0.301 30.511 30.300 -0.150 0.000 1.343 177 R HN 0.010 nan 8.270 nan 0.000 0.571 178 D N 0.686 120.945 120.400 -0.235 0.000 2.493 178 D HA -0.071 4.569 4.640 -0.001 0.000 0.240 178 D C 1.657 177.907 176.300 -0.084 0.000 1.142 178 D CA 0.047 53.925 54.000 -0.203 0.000 0.872 178 D CB 1.309 42.019 40.800 -0.150 0.000 1.173 178 D HN -0.040 nan 8.370 nan 0.000 0.467 179 V N 2.553 122.448 119.914 -0.032 0.000 2.307 179 V HA -0.013 4.107 4.120 -0.001 0.000 0.245 179 V C 2.228 178.405 176.094 0.138 0.000 1.045 179 V CA 1.629 63.968 62.300 0.064 0.000 1.024 179 V CB -1.438 30.451 31.823 0.109 0.000 0.651 179 V HN 0.642 nan 8.190 nan 0.000 0.449 180 G N 0.521 109.470 108.800 0.248 0.000 2.442 180 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.219 180 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.219 180 G C 1.613 176.469 174.900 -0.074 0.000 1.141 180 G CA 1.010 46.191 45.100 0.136 0.000 0.763 180 G HN 0.488 nan 8.290 nan 0.000 0.554 181 K N 0.547 120.928 120.400 -0.031 0.000 2.103 181 K HA -0.012 4.307 4.320 -0.001 0.000 0.204 181 K C 2.229 178.799 176.600 -0.050 0.000 1.052 181 K CA 1.237 57.488 56.287 -0.059 0.000 0.945 181 K CB -0.333 32.140 32.500 -0.045 0.000 0.722 181 K HN 0.438 nan 8.250 nan 0.000 0.443 182 E N 1.613 121.795 120.200 -0.029 0.000 2.077 182 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 182 E C 1.872 178.453 176.600 -0.031 0.000 0.989 182 E CA 0.736 57.128 56.400 -0.014 0.000 0.800 182 E CB -0.303 29.394 29.700 -0.004 0.000 0.746 182 E HN 0.107 nan 8.360 nan 0.000 0.452 183 L N 0.330 121.510 121.223 -0.072 0.000 2.046 183 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 183 L C 2.126 178.923 176.870 -0.122 0.000 1.077 183 L CA 1.722 56.481 54.840 -0.134 0.000 0.747 183 L CB -0.638 41.244 42.059 -0.295 0.000 0.896 183 L HN 0.307 nan 8.230 nan 0.000 0.432 184 L N -0.570 120.585 121.223 -0.114 0.000 2.046 184 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 184 L C 2.644 179.577 176.870 0.104 0.000 1.077 184 L CA 1.237 56.077 54.840 -0.000 0.000 0.747 184 L CB -1.012 40.959 42.059 -0.147 0.000 0.896 184 L HN 0.401 nan 8.230 nan 0.000 0.432 185 A N -0.154 122.704 122.820 0.062 0.000 1.969 185 A HA -0.047 4.273 4.320 -0.001 0.000 0.218 185 A C 2.506 180.154 177.584 0.106 0.000 1.169 185 A CA 1.471 53.592 52.037 0.140 0.000 0.635 185 A CB -0.472 18.640 19.000 0.186 0.000 0.810 185 A HN 0.392 nan 8.150 nan 0.000 0.445 186 A N -0.379 122.453 122.820 0.020 0.000 1.872 186 A HA 0.040 4.359 4.320 -0.001 0.000 0.214 186 A C 2.167 179.712 177.584 -0.065 0.000 1.187 186 A CA 1.306 53.332 52.037 -0.018 0.000 0.614 186 A CB -0.584 18.387 19.000 -0.048 0.000 0.826 186 A HN 0.519 nan 8.150 nan 0.000 0.442 187 L N -0.941 120.195 121.223 -0.146 0.000 2.083 187 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 187 L C 2.638 179.216 176.870 -0.487 0.000 1.083 187 L CA 1.802 56.465 54.840 -0.295 0.000 0.752 187 L CB -0.181 41.681 42.059 -0.329 0.000 0.899 187 L HN 0.600 nan 8.230 nan 0.000 0.433 188 M N -0.590 118.719 119.600 -0.486 0.000 2.086 188 M HA -0.242 4.237 4.480 -0.001 0.000 0.261 188 M C 2.382 178.603 176.300 -0.132 0.000 1.067 188 M CA 1.687 56.717 55.300 -0.449 0.000 1.116 188 M CB -0.192 32.475 32.600 0.112 0.000 1.348 188 M HN 0.181 nan 8.290 nan 0.000 0.407 189 R N -0.557 119.945 120.500 0.002 0.000 2.091 189 R HA -0.198 4.142 4.340 -0.001 0.000 0.238 189 R C 2.152 178.450 176.300 -0.004 0.000 1.136 189 R CA 2.018 58.142 56.100 0.040 0.000 0.959 189 R CB -0.942 29.384 30.300 0.044 0.000 0.856 189 R HN 0.448 nan 8.270 nan 0.000 0.437 190 F N 1.735 121.595 119.950 -0.151 0.000 2.102 190 F HA -0.171 4.356 4.527 -0.001 0.000 0.298 190 F C 2.288 177.999 175.800 -0.150 0.000 1.105 190 F CA 1.559 59.465 58.000 -0.155 0.000 1.239 190 F CB -0.180 38.694 39.000 -0.211 0.000 0.991 190 F HN -0.144 nan 8.300 nan 0.000 0.474 191 S N 0.352 115.977 115.700 -0.125 0.000 2.399 191 S HA -0.169 4.301 4.470 -0.001 0.000 0.231 191 S C 1.750 176.262 174.600 -0.146 0.000 1.022 191 S CA 1.633 59.727 58.200 -0.175 0.000 0.983 191 S CB -0.337 62.716 63.200 -0.246 0.000 0.803 191 S HN 0.430 nan 8.310 nan 0.000 0.480 192 M N 0.218 119.756 119.600 -0.104 0.000 2.428 192 M HA 0.229 4.709 4.480 -0.001 0.000 0.239 192 M C 1.217 177.478 176.300 -0.065 0.000 1.121 192 M CA 0.137 55.417 55.300 -0.033 0.000 1.019 192 M CB 0.321 32.942 32.600 0.035 0.000 1.485 192 M HN 0.360 nan 8.290 nan 0.000 0.484 193 G N 2.224 110.933 108.800 -0.152 0.000 2.283 193 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.280 193 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.280 193 G C -0.121 174.736 174.900 -0.072 0.000 1.029 193 G CA -0.054 44.959 45.100 -0.145 0.000 0.840 193 G HN 0.466 nan 8.290 nan 0.000 0.505 194 L N 0.213 121.409 121.223 -0.045 0.000 2.268 194 L HA 0.302 4.642 4.340 -0.001 0.000 0.289 194 L C 0.702 177.555 176.870 -0.028 0.000 1.064 194 L CA -0.306 54.526 54.840 -0.013 0.000 0.824 194 L CB 0.625 42.705 42.059 0.036 0.000 1.202 194 L HN 0.096 nan 8.230 nan 0.000 0.433 195 K N 4.692 125.071 120.400 -0.034 0.000 2.262 195 K HA 0.483 4.803 4.320 -0.001 0.000 0.282 195 K C -1.184 175.384 176.600 -0.053 0.000 1.066 195 K CA -0.601 55.662 56.287 -0.040 0.000 0.901 195 K CB 1.179 33.658 32.500 -0.034 0.000 1.089 195 K HN 0.280 nan 8.250 nan 0.000 0.476 196 L N 2.193 123.370 121.223 -0.078 0.000 2.385 196 L HA 0.257 4.597 4.340 -0.001 0.000 0.273 196 L C 0.057 176.871 176.870 -0.094 0.000 0.990 196 L CA -0.357 54.420 54.840 -0.105 0.000 0.821 196 L CB 1.887 43.829 42.059 -0.195 0.000 1.279 196 L HN 0.605 nan 8.230 nan 0.000 0.412 197 S N 2.205 117.859 115.700 -0.076 0.000 2.592 197 S HA 0.423 4.893 4.470 -0.001 0.000 0.271 197 S C -1.959 172.599 174.600 -0.070 0.000 1.326 197 S CA -0.932 57.232 58.200 -0.061 0.000 1.024 197 S CB 0.935 64.109 63.200 -0.044 0.000 0.921 197 S HN 0.514 nan 8.310 nan 0.000 0.527 198 P HA -0.083 nan 4.420 nan 0.000 0.221 198 P C 1.587 178.859 177.300 -0.047 0.000 1.145 198 P CA 1.065 64.133 63.100 -0.052 0.000 0.795 198 P CB 0.001 31.679 31.700 -0.036 0.000 0.775 199 S N -0.458 115.217 115.700 -0.042 0.000 2.345 199 S HA -0.172 4.297 4.470 -0.001 0.000 0.220 199 S C 1.819 176.396 174.600 -0.039 0.000 1.031 199 S CA 1.283 59.463 58.200 -0.033 0.000 0.996 199 S CB -0.650 62.533 63.200 -0.027 0.000 0.882 199 S HN 0.170 nan 8.310 nan 0.000 0.445 200 E N 0.745 120.914 120.200 -0.052 0.000 2.110 200 E HA -0.077 4.273 4.350 -0.001 0.000 0.193 200 E C 2.141 178.696 176.600 -0.075 0.000 0.988 200 E CA 1.157 57.523 56.400 -0.057 0.000 0.804 200 E CB -0.257 29.401 29.700 -0.070 0.000 0.745 200 E HN 0.477 nan 8.360 nan 0.000 0.458 201 L N 0.928 122.087 121.223 -0.107 0.000 2.083 201 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 201 L C 2.663 179.501 176.870 -0.054 0.000 1.083 201 L CA 0.833 55.598 54.840 -0.125 0.000 0.752 201 L CB -0.442 41.527 42.059 -0.150 0.000 0.899 201 L HN 0.177 nan 8.230 nan 0.000 0.433 202 Q N 0.604 120.381 119.800 -0.038 0.000 2.112 202 Q HA -0.215 4.125 4.340 -0.001 0.000 0.206 202 Q C 2.275 178.273 176.000 -0.004 0.000 0.987 202 Q CA 1.633 57.425 55.803 -0.017 0.000 0.858 202 Q CB -0.190 28.538 28.738 -0.016 0.000 0.905 202 Q HN 0.519 nan 8.270 nan 0.000 0.420 203 R N 0.090 120.587 120.500 -0.005 0.000 2.241 203 R HA -0.095 4.245 4.340 -0.001 0.000 0.224 203 R C 1.831 178.145 176.300 0.024 0.000 1.101 203 R CA 1.234 57.338 56.100 0.007 0.000 0.995 203 R CB -0.131 30.171 30.300 0.003 0.000 0.870 203 R HN 0.178 nan 8.270 nan 0.000 0.463 204 V N -2.662 117.274 119.914 0.037 0.000 3.085 204 V HA 0.235 4.354 4.120 -0.001 0.000 0.345 204 V C 1.241 177.384 176.094 0.081 0.000 1.397 204 V CA -0.375 61.972 62.300 0.078 0.000 1.165 204 V CB 0.239 32.157 31.823 0.158 0.000 1.153 204 V HN 0.033 nan 8.190 nan 0.000 0.495 205 R N 0.672 121.200 120.500 0.047 0.000 2.091 205 R HA -0.110 4.230 4.340 -0.001 0.000 0.238 205 R C 2.062 178.385 176.300 0.038 0.000 1.136 205 R CA 2.239 58.362 56.100 0.037 0.000 0.959 205 R CB -0.187 30.124 30.300 0.019 0.000 0.856 205 R HN 0.629 nan 8.270 nan 0.000 0.437 206 E N 0.670 120.893 120.200 0.039 0.000 2.077 206 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 206 E C 2.072 178.704 176.600 0.053 0.000 0.989 206 E CA 1.129 57.552 56.400 0.038 0.000 0.800 206 E CB -0.107 29.617 29.700 0.041 0.000 0.746 206 E HN 0.331 nan 8.360 nan 0.000 0.452 207 I N 1.435 122.051 120.570 0.076 0.000 2.226 207 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 207 I C 2.007 178.185 176.117 0.102 0.000 1.100 207 I CA 0.953 62.324 61.300 0.118 0.000 1.374 207 I CB -0.234 37.839 38.000 0.121 0.000 1.057 207 I HN 0.036 nan 8.210 nan 0.000 0.413 208 D N 1.049 121.505 120.400 0.092 0.000 2.097 208 D HA -0.154 4.485 4.640 -0.001 0.000 0.195 208 D C 2.268 178.574 176.300 0.010 0.000 0.989 208 D CA 1.684 55.727 54.000 0.070 0.000 0.827 208 D CB -0.096 40.763 40.800 0.099 0.000 0.966 208 D HN 0.345 nan 8.370 nan 0.000 0.456 209 A N 0.977 123.794 122.820 -0.006 0.000 1.877 209 A HA -0.240 4.079 4.320 -0.001 0.000 0.216 209 A C 2.041 179.558 177.584 -0.111 0.000 1.186 209 A CA 1.983 53.986 52.037 -0.057 0.000 0.620 209 A CB -0.853 18.119 19.000 -0.047 0.000 0.822 209 A HN 0.235 nan 8.150 nan 0.000 0.443 210 N N -0.416 118.238 118.700 -0.078 0.000 2.069 210 N HA -0.200 4.540 4.740 -0.001 0.000 0.191 210 N C 1.775 177.217 175.510 -0.114 0.000 1.031 210 N CA 1.959 54.933 53.050 -0.127 0.000 0.852 210 N CB -0.738 37.771 38.487 0.037 0.000 1.018 210 N HN 0.517 nan 8.380 nan 0.000 0.423 211 C N -0.809 118.473 119.300 -0.029 0.000 2.432 211 C HA 0.010 4.470 4.460 -0.001 0.000 0.277 211 C C 2.965 177.937 174.990 -0.030 0.000 1.249 211 C CA 1.461 60.462 59.018 -0.028 0.000 1.725 211 C CB -1.662 26.038 27.740 -0.066 0.000 2.028 211 C HN 0.577 nan 8.230 nan 0.000 0.477 212 S N -0.010 115.650 115.700 -0.067 0.000 2.374 212 S HA -0.212 4.257 4.470 -0.001 0.000 0.227 212 S C 2.038 176.571 174.600 -0.112 0.000 1.037 212 S CA 1.817 59.971 58.200 -0.078 0.000 1.024 212 S CB -0.413 62.728 63.200 -0.098 0.000 0.861 212 S HN 0.742 nan 8.310 nan 0.000 0.456 213 K N -0.070 120.187 120.400 -0.239 0.000 2.009 213 K HA -0.165 4.155 4.320 -0.001 0.000 0.210 213 K C 2.249 178.697 176.600 -0.253 0.000 1.049 213 K CA 1.535 57.575 56.287 -0.412 0.000 0.929 213 K CB -0.598 31.328 32.500 -0.957 0.000 0.714 213 K HN 0.526 nan 8.250 nan 0.000 0.440 214 H N 1.513 120.453 119.070 -0.216 0.000 2.289 214 H HA -0.118 4.438 4.556 -0.001 0.000 0.296 214 H C 2.121 177.526 175.328 0.128 0.000 1.091 214 H CA 1.653 57.773 56.048 0.121 0.000 1.274 214 H CB -0.242 29.636 29.762 0.194 0.000 1.364 214 H HN 0.096 nan 8.280 nan 0.000 0.490 215 L N -0.119 121.279 121.223 0.291 0.000 2.012 215 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 215 L C 2.899 179.877 176.870 0.181 0.000 1.073 215 L CA 1.533 56.521 54.840 0.246 0.000 0.748 215 L CB -0.533 41.610 42.059 0.139 0.000 0.891 215 L HN 0.190 nan 8.230 nan 0.000 0.431 216 S N -0.556 115.211 115.700 0.110 0.000 2.356 216 S HA -0.144 4.325 4.470 -0.001 0.000 0.223 216 S C 2.003 176.686 174.600 0.139 0.000 1.032 216 S CA 1.288 59.555 58.200 0.113 0.000 1.005 216 S CB -0.255 62.979 63.200 0.055 0.000 0.867 216 S HN 0.169 nan 8.310 nan 0.000 0.449 217 V N 1.392 121.383 119.914 0.128 0.000 2.427 217 V HA -0.101 4.019 4.120 -0.001 0.000 0.248 217 V C 2.292 178.381 176.094 -0.009 0.000 1.051 217 V CA 1.200 63.569 62.300 0.116 0.000 1.048 217 V CB -0.686 31.285 31.823 0.248 0.000 0.666 217 V HN 0.320 nan 8.190 nan 0.000 0.456 218 V N 0.932 120.837 119.914 -0.016 0.000 2.343 218 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 218 V C 2.436 178.576 176.094 0.077 0.000 1.051 218 V CA 2.336 64.605 62.300 -0.051 0.000 1.036 218 V CB -0.847 31.027 31.823 0.085 0.000 0.654 218 V HN 0.687 nan 8.190 nan 0.000 0.451 219 N N 0.234 119.012 118.700 0.131 0.000 2.084 219 N HA -0.208 4.532 4.740 -0.001 0.000 0.190 219 N C 1.545 177.054 175.510 -0.001 0.000 1.030 219 N CA 1.902 55.025 53.050 0.122 0.000 0.849 219 N CB -0.167 38.440 38.487 0.199 0.000 1.012 219 N HN 0.438 nan 8.380 nan 0.000 0.423 220 D N 1.157 121.572 120.400 0.026 0.000 2.104 220 D HA -0.127 4.512 4.640 -0.001 0.000 0.194 220 D C 2.140 178.388 176.300 -0.088 0.000 0.994 220 D CA 0.798 54.800 54.000 0.003 0.000 0.830 220 D CB -0.391 40.428 40.800 0.032 0.000 0.959 220 D HN 0.407 nan 8.370 nan 0.000 0.452 221 I N -0.260 120.193 120.570 -0.196 0.000 2.151 221 I HA -0.315 3.855 4.170 -0.001 0.000 0.243 221 I C 2.080 177.931 176.117 -0.442 0.000 1.080 221 I CA 1.303 62.371 61.300 -0.386 0.000 1.339 221 I CB -0.268 37.335 38.000 -0.662 0.000 1.039 221 I HN 0.055 nan 8.210 nan 0.000 0.409 222 Y N 0.051 120.228 120.300 -0.205 0.000 2.448 222 Y HA -0.076 4.474 4.550 -0.000 0.000 0.289 222 Y C 2.699 178.361 175.900 -0.397 0.000 1.114 222 Y CA 0.912 58.875 58.100 -0.229 0.000 1.235 222 Y CB -0.081 38.257 38.460 -0.204 0.000 1.045 222 Y HN 0.161 nan 8.280 nan 0.000 0.554 223 S N -1.279 114.141 115.700 -0.466 0.000 2.631 223 S HA -0.108 4.362 4.470 -0.001 0.000 0.217 223 S C 1.568 176.097 174.600 -0.119 0.000 0.958 223 S CA -0.220 57.652 58.200 -0.548 0.000 0.920 223 S CB -0.857 61.983 63.200 -0.601 0.000 0.776 223 S HN 0.483 nan 8.310 nan 0.000 0.517 224 Y N 2.950 123.151 120.300 -0.165 0.000 2.165 224 Y HA -0.158 4.391 4.550 -0.001 0.000 0.286 224 Y C 2.141 177.998 175.900 -0.071 0.000 1.155 224 Y CA 2.047 60.077 58.100 -0.116 0.000 1.164 224 Y CB -0.268 38.112 38.460 -0.133 0.000 0.978 224 Y HN 0.214 nan 8.280 nan 0.000 0.513 225 E N 0.622 120.772 120.200 -0.084 0.000 2.017 225 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 225 E C 2.204 178.756 176.600 -0.080 0.000 0.997 225 E CA 1.501 57.843 56.400 -0.098 0.000 0.804 225 E CB -0.599 29.129 29.700 0.048 0.000 0.757 225 E HN 0.509 nan 8.360 nan 0.000 0.448 226 K N 1.098 121.526 120.400 0.048 0.000 2.020 226 K HA -0.211 4.108 4.320 -0.001 0.000 0.212 226 K C 1.986 178.634 176.600 0.080 0.000 1.050 226 K CA 1.815 58.184 56.287 0.137 0.000 0.929 226 K CB -0.027 32.644 32.500 0.285 0.000 0.714 226 K HN 0.093 nan 8.250 nan 0.000 0.443 227 E N 0.463 120.644 120.200 -0.032 0.000 2.051 227 E HA -0.216 4.134 4.350 -0.001 0.000 0.192 227 E C 2.072 178.382 176.600 -0.483 0.000 0.991 227 E CA 1.215 57.544 56.400 -0.118 0.000 0.799 227 E CB -0.187 29.452 29.700 -0.102 0.000 0.748 227 E HN 0.259 nan 8.360 nan 0.000 0.449 228 L N 1.128 121.988 121.223 -0.604 0.000 2.291 228 L HA -0.113 4.226 4.340 -0.001 0.000 0.214 228 L C 0.237 176.617 176.870 -0.817 0.000 1.120 228 L CA 0.624 54.992 54.840 -0.787 0.000 0.799 228 L CB -0.802 40.782 42.059 -0.791 0.000 0.925 228 L HN 0.134 nan 8.230 nan 0.000 0.446 242 C N 1.775 121.108 119.300 0.054 0.000 2.168 242 C HA 0.801 5.261 4.460 -0.001 0.000 0.333 242 C C 0.345 175.425 174.990 0.149 0.000 1.106 242 C CA 0.715 59.802 59.018 0.115 0.000 1.574 242 C CB -0.807 27.041 27.740 0.179 0.000 2.055 242 C HN 0.816 nan 8.230 nan 0.000 0.473 243 T N 2.224 116.731 114.554 -0.078 0.000 3.012 243 T HA 0.278 4.628 4.350 -0.001 0.000 0.330 243 T C 0.985 175.350 174.700 -0.558 0.000 1.321 243 T CA 0.228 62.207 62.100 -0.203 0.000 1.067 243 T CB 1.277 70.153 68.868 0.014 0.000 1.235 243 T HN 0.770 nan 8.240 nan 0.000 0.479 244 S N 3.060 118.308 115.700 -0.753 0.000 2.387 244 S HA -0.132 4.338 4.470 -0.001 0.000 0.230 244 S C 1.996 176.418 174.600 -0.296 0.000 1.035 244 S CA 1.847 59.713 58.200 -0.556 0.000 1.014 244 S CB -0.937 62.145 63.200 -0.197 0.000 0.836 244 S HN 0.612 nan 8.310 nan 0.000 0.466 245 V N 2.333 122.101 119.914 -0.242 0.000 2.255 245 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 245 V C 3.015 178.939 176.094 -0.284 0.000 1.051 245 V CA 2.407 64.528 62.300 -0.299 0.000 1.018 245 V CB -1.122 30.432 31.823 -0.448 0.000 0.641 245 V HN 0.608 nan 8.190 nan 0.000 0.445 246 Q N 0.164 119.856 119.800 -0.179 0.000 2.079 246 Q HA -0.147 4.193 4.340 -0.001 0.000 0.200 246 Q C 1.934 177.864 176.000 -0.117 0.000 0.974 246 Q CA 2.031 57.778 55.803 -0.093 0.000 0.840 246 Q CB -0.436 28.311 28.738 0.014 0.000 0.898 246 Q HN 0.644 nan 8.270 nan 0.000 0.430 247 I N -0.098 120.376 120.570 -0.160 0.000 2.142 247 I HA -0.244 3.926 4.170 -0.001 0.000 0.240 247 I C 2.099 178.150 176.117 -0.109 0.000 1.078 247 I CA 0.903 62.121 61.300 -0.138 0.000 1.343 247 I CB -0.398 37.484 38.000 -0.196 0.000 1.046 247 I HN 0.298 nan 8.210 nan 0.000 0.405 248 L N 1.232 122.378 121.223 -0.128 0.000 2.083 248 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 248 L C 2.536 179.348 176.870 -0.096 0.000 1.083 248 L CA 2.003 56.785 54.840 -0.098 0.000 0.752 248 L CB -0.837 41.160 42.059 -0.104 0.000 0.899 248 L HN 0.193 nan 8.230 nan 0.000 0.433 249 A N -1.117 121.631 122.820 -0.121 0.000 1.902 249 A HA -0.262 4.058 4.320 -0.001 0.000 0.217 249 A C 2.182 179.723 177.584 -0.073 0.000 1.181 249 A CA 1.926 53.898 52.037 -0.109 0.000 0.623 249 A CB -0.507 18.412 19.000 -0.135 0.000 0.818 249 A HN 0.659 nan 8.150 nan 0.000 0.443 250 Q N -0.725 119.036 119.800 -0.064 0.000 2.083 250 Q HA -0.128 4.212 4.340 -0.001 0.000 0.198 250 Q C 1.965 177.942 176.000 -0.038 0.000 0.969 250 Q CA 1.337 57.113 55.803 -0.044 0.000 0.838 250 Q CB -0.154 28.561 28.738 -0.038 0.000 0.900 250 Q HN 0.743 nan 8.270 nan 0.000 0.436 251 E N 0.518 120.693 120.200 -0.041 0.000 2.106 251 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 251 E C 1.592 178.174 176.600 -0.030 0.000 0.984 251 E CA 1.041 57.423 56.400 -0.030 0.000 0.806 251 E CB 0.023 29.708 29.700 -0.026 0.000 0.750 251 E HN 0.284 nan 8.360 nan 0.000 0.458 252 A N 1.080 123.877 122.820 -0.039 0.000 2.267 252 A HA -0.003 4.317 4.320 -0.001 0.000 0.213 252 A C 0.373 177.935 177.584 -0.037 0.000 1.192 252 A CA 0.428 52.443 52.037 -0.038 0.000 0.851 252 A CB 0.210 19.183 19.000 -0.046 0.000 0.881 252 A HN 0.219 nan 8.150 nan 0.000 0.494 253 D N -0.858 119.519 120.400 -0.038 0.000 2.746 253 D HA -0.119 4.521 4.640 -0.001 0.000 0.241 253 D C -0.062 176.215 176.300 -0.038 0.000 1.140 253 D CA 0.970 54.949 54.000 -0.035 0.000 0.707 253 D CB -1.666 39.118 40.800 -0.026 0.000 1.034 253 D HN 0.989 nan 8.370 nan 0.000 0.423 254 V N -2.526 117.358 119.914 -0.050 0.000 3.156 254 V HA 0.878 4.998 4.120 -0.001 0.000 0.311 254 V C 0.982 177.037 176.094 -0.065 0.000 1.208 254 V CA -0.235 62.033 62.300 -0.054 0.000 1.063 254 V CB 1.423 33.210 31.823 -0.060 0.000 1.098 254 V HN 0.365 nan 8.190 nan 0.000 0.452 255 T N -1.402 113.112 114.554 -0.067 0.000 2.813 255 T HA 0.563 4.912 4.350 -0.001 0.000 0.297 255 T C 1.347 175.968 174.700 -0.132 0.000 1.036 255 T CA 0.263 62.317 62.100 -0.077 0.000 1.044 255 T CB 1.055 69.888 68.868 -0.059 0.000 0.993 255 T HN 1.646 nan 8.240 nan 0.000 0.535 256 A N 1.255 123.971 122.820 -0.174 0.000 1.902 256 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 256 A C 2.359 179.750 177.584 -0.322 0.000 1.181 256 A CA 1.446 53.267 52.037 -0.360 0.000 0.623 256 A CB -0.759 17.904 19.000 -0.561 0.000 0.818 256 A HN 0.951 nan 8.150 nan 0.000 0.443 257 E N 0.555 120.639 120.200 -0.193 0.000 2.106 257 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 257 E C 2.087 178.614 176.600 -0.121 0.000 0.984 257 E CA 1.242 57.557 56.400 -0.142 0.000 0.806 257 E CB -0.951 28.703 29.700 -0.076 0.000 0.750 257 E HN 0.534 nan 8.360 nan 0.000 0.458 258 A N 2.037 124.793 122.820 -0.107 0.000 1.933 258 A HA 0.048 4.368 4.320 -0.001 0.000 0.218 258 A C 2.519 180.041 177.584 -0.104 0.000 1.175 258 A CA 2.082 54.067 52.037 -0.087 0.000 0.628 258 A CB -0.652 18.304 19.000 -0.073 0.000 0.814 258 A HN 0.348 nan 8.150 nan 0.000 0.444 259 A N 0.108 122.841 122.820 -0.144 0.000 1.877 259 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 259 A C 2.080 179.565 177.584 -0.165 0.000 1.186 259 A CA 1.817 53.758 52.037 -0.161 0.000 0.620 259 A CB -0.466 18.406 19.000 -0.213 0.000 0.822 259 A HN 0.547 nan 8.150 nan 0.000 0.443 260 K N -0.494 119.785 120.400 -0.202 0.000 2.103 260 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 260 K C 2.263 178.814 176.600 -0.082 0.000 1.048 260 K CA 1.684 57.851 56.287 -0.200 0.000 0.930 260 K CB -0.212 32.146 32.500 -0.236 0.000 0.716 260 K HN 0.414 nan 8.250 nan 0.000 0.444 261 R N 0.413 120.887 120.500 -0.043 0.000 2.075 261 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 261 R C 2.332 178.635 176.300 0.005 0.000 1.126 261 R CA 1.233 57.343 56.100 0.017 0.000 0.963 261 R CB -0.373 29.915 30.300 -0.020 0.000 0.858 261 R HN 0.007 nan 8.270 nan 0.000 0.435 262 V N 1.400 121.286 119.914 -0.046 0.000 2.358 262 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 262 V C 2.278 178.325 176.094 -0.078 0.000 1.047 262 V CA 1.564 63.826 62.300 -0.064 0.000 1.035 262 V CB -0.422 31.355 31.823 -0.077 0.000 0.658 262 V HN 0.267 nan 8.190 nan 0.000 0.452 263 L N -1.300 119.871 121.223 -0.088 0.000 2.083 263 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 263 L C 2.366 179.183 176.870 -0.088 0.000 1.083 263 L CA 1.793 56.565 54.840 -0.114 0.000 0.752 263 L CB -0.558 41.429 42.059 -0.120 0.000 0.899 263 L HN 0.261 nan 8.230 nan 0.000 0.433 264 F N -0.314 119.547 119.950 -0.148 0.000 2.161 264 F HA -0.254 4.273 4.527 -0.001 0.000 0.300 264 F C 2.285 177.993 175.800 -0.153 0.000 1.089 264 F CA 0.895 58.817 58.000 -0.129 0.000 1.282 264 F CB 0.163 39.104 39.000 -0.100 0.000 1.010 264 F HN -0.184 nan 8.300 nan 0.000 0.485 265 V N -0.054 119.891 119.914 0.052 0.000 2.548 265 V HA -0.320 3.799 4.120 -0.001 0.000 0.249 265 V C 2.091 178.073 176.094 -0.187 0.000 1.055 265 V CA 1.570 63.831 62.300 -0.065 0.000 1.065 265 V CB -0.499 31.274 31.823 -0.083 0.000 0.681 265 V HN 0.353 nan 8.190 nan 0.000 0.462 266 M N -1.009 118.409 119.600 -0.304 0.000 2.175 266 M HA -0.190 4.289 4.480 -0.001 0.000 0.264 266 M C 2.365 178.134 176.300 -0.884 0.000 1.063 266 M CA 1.588 56.487 55.300 -0.669 0.000 1.119 266 M CB -0.705 31.423 32.600 -0.786 0.000 1.377 266 M HN 0.397 nan 8.290 nan 0.000 0.415 267 C N 0.110 119.149 119.300 -0.435 0.000 2.425 267 C HA -0.090 4.369 4.460 -0.001 0.000 0.277 267 C C 2.753 177.768 174.990 0.042 0.000 1.280 267 C CA 0.678 59.634 59.018 -0.104 0.000 1.744 267 C CB -1.034 26.627 27.740 -0.132 0.000 1.989 267 C HN 0.463 nan 8.230 nan 0.000 0.491 268 R N 1.033 121.514 120.500 -0.032 0.000 2.115 268 R HA -0.042 4.298 4.340 -0.001 0.000 0.230 268 R C 1.904 178.160 176.300 -0.074 0.000 1.111 268 R CA 0.961 57.036 56.100 -0.042 0.000 0.976 268 R CB -0.664 29.596 30.300 -0.067 0.000 0.870 268 R HN 0.600 nan 8.270 nan 0.000 0.445 269 E N -0.661 119.443 120.200 -0.160 0.000 2.152 269 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 269 E C 1.878 178.481 176.600 0.005 0.000 0.983 269 E CA 0.555 56.869 56.400 -0.143 0.000 0.818 269 E CB -0.116 29.421 29.700 -0.271 0.000 0.758 269 E HN 0.357 nan 8.360 nan 0.000 0.467 270 W N 1.583 122.938 121.300 0.091 0.000 2.436 270 W HA -0.023 4.636 4.660 -0.000 0.000 0.284 270 W C 1.897 178.510 176.519 0.156 0.000 1.225 270 W CA 0.424 57.856 57.345 0.145 0.000 1.271 270 W CB -0.615 28.965 29.460 0.201 0.000 1.114 270 W HN 0.242 nan 8.180 nan 0.000 0.559 271 E N 0.128 120.481 120.200 0.256 0.000 2.077 271 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 271 E C 2.124 178.765 176.600 0.069 0.000 0.989 271 E CA 1.274 57.629 56.400 -0.074 0.000 0.800 271 E CB -0.552 28.721 29.700 -0.712 0.000 0.746 271 E HN 0.037 nan 8.360 nan 0.000 0.452 272 L N 1.370 122.621 121.223 0.047 0.000 2.017 272 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 272 L C 2.393 179.347 176.870 0.141 0.000 1.073 272 L CA 1.762 56.648 54.840 0.076 0.000 0.745 272 L CB -0.315 41.763 42.059 0.032 0.000 0.894 272 L HN -0.073 nan 8.230 nan 0.000 0.432 273 R N -1.726 118.883 120.500 0.182 0.000 2.081 273 R HA -0.272 4.068 4.340 -0.001 0.000 0.235 273 R C 2.451 178.873 176.300 0.203 0.000 1.131 273 R CA 1.763 57.978 56.100 0.191 0.000 0.960 273 R CB -0.501 29.953 30.300 0.256 0.000 0.856 273 R HN 0.642 nan 8.270 nan 0.000 0.436 274 H N 0.355 119.537 119.070 0.187 0.000 2.319 274 H HA -0.125 4.430 4.556 -0.001 0.000 0.299 274 H C 1.923 177.335 175.328 0.141 0.000 1.092 274 H CA 2.460 58.613 56.048 0.175 0.000 1.302 274 H CB -0.053 29.874 29.762 0.275 0.000 1.373 274 H HN 0.362 nan 8.280 nan 0.000 0.497 275 Q N -0.206 119.683 119.800 0.148 0.000 2.124 275 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 275 Q C 2.571 178.566 176.000 -0.010 0.000 0.977 275 Q CA 1.503 57.335 55.803 0.047 0.000 0.850 275 Q CB -0.004 28.830 28.738 0.160 0.000 0.901 275 Q HN 0.490 nan 8.270 nan 0.000 0.429 276 L N 0.161 121.401 121.223 0.029 0.000 2.093 276 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 276 L C 2.244 179.111 176.870 -0.006 0.000 1.085 276 L CA 0.861 55.713 54.840 0.020 0.000 0.755 276 L CB -0.285 41.801 42.059 0.044 0.000 0.904 276 L HN 0.257 nan 8.230 nan 0.000 0.435 277 L N -1.217 119.994 121.223 -0.020 0.000 2.056 277 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 277 L C 2.510 179.334 176.870 -0.077 0.000 1.078 277 L CA 0.736 55.557 54.840 -0.032 0.000 0.749 277 L CB -0.400 41.651 42.059 -0.015 0.000 0.901 277 L HN 0.029 nan 8.230 nan 0.000 0.433 278 V N 0.093 119.906 119.914 -0.168 0.000 2.407 278 V HA -0.305 3.815 4.120 -0.001 0.000 0.248 278 V C 2.712 178.758 176.094 -0.081 0.000 1.055 278 V CA 1.824 64.024 62.300 -0.168 0.000 1.049 278 V CB -0.749 30.905 31.823 -0.282 0.000 0.662 278 V HN 0.489 nan 8.190 nan 0.000 0.455 279 A N -0.059 122.725 122.820 -0.059 0.000 1.930 279 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 279 A C 2.400 179.974 177.584 -0.016 0.000 1.175 279 A CA 1.988 54.010 52.037 -0.026 0.000 0.627 279 A CB -0.520 18.474 19.000 -0.011 0.000 0.815 279 A HN 0.517 nan 8.150 nan 0.000 0.443 280 R N -0.758 119.733 120.500 -0.015 0.000 2.073 280 R HA -0.071 4.269 4.340 -0.001 0.000 0.229 280 R C 2.028 178.325 176.300 -0.006 0.000 1.120 280 R CA 1.435 57.532 56.100 -0.005 0.000 0.967 280 R CB -0.417 29.883 30.300 0.001 0.000 0.862 280 R HN 0.405 nan 8.270 nan 0.000 0.436 281 L N 0.647 121.863 121.223 -0.012 0.000 2.043 281 L HA -0.186 4.154 4.340 -0.001 0.000 0.212 281 L C 2.349 179.216 176.870 -0.005 0.000 1.075 281 L CA 2.341 57.177 54.840 -0.007 0.000 0.752 281 L CB -0.763 41.290 42.059 -0.009 0.000 0.891 281 L HN 0.234 nan 8.230 nan 0.000 0.432 282 S N -0.905 114.789 115.700 -0.010 0.000 2.345 282 S HA -0.154 4.315 4.470 -0.001 0.000 0.220 282 S C 2.174 176.773 174.600 -0.003 0.000 1.031 282 S CA 1.251 59.447 58.200 -0.006 0.000 0.996 282 S CB -0.575 62.619 63.200 -0.010 0.000 0.882 282 S HN 0.650 nan 8.310 nan 0.000 0.445 283 A N 1.237 124.056 122.820 -0.002 0.000 1.908 283 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 283 A C 1.819 179.404 177.584 0.001 0.000 1.181 283 A CA 1.653 53.690 52.037 0.000 0.000 0.627 283 A CB -0.733 18.268 19.000 0.001 0.000 0.818 283 A HN 0.760 nan 8.150 nan 0.000 0.445 284 E N -0.734 119.467 120.200 0.001 0.000 2.485 284 E HA 0.244 4.594 4.350 -0.001 0.000 0.194 284 E C 0.895 177.496 176.600 0.002 0.000 1.098 284 E CA 0.141 56.542 56.400 0.002 0.000 0.878 284 E CB -0.441 29.261 29.700 0.003 0.000 0.939 284 E HN 0.721 nan 8.360 nan 0.000 0.503 285 G N 1.631 110.432 108.800 0.001 0.000 2.323 285 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.292 285 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.292 285 G C 0.513 175.413 174.900 0.000 0.000 1.040 285 G CA 0.259 45.359 45.100 0.001 0.000 0.942 285 G HN 0.363 nan 8.290 nan 0.000 0.506 286 L N -0.309 120.914 121.223 0.001 0.000 2.766 286 L HA 0.229 4.569 4.340 -0.001 0.000 0.242 286 L C 1.173 178.044 176.870 0.002 0.000 1.136 286 L CA -0.043 54.798 54.840 0.001 0.000 0.933 286 L CB 0.159 42.219 42.059 0.002 0.000 1.241 286 L HN 0.498 nan 8.230 nan 0.000 0.522 287 E N 1.730 121.932 120.200 0.003 0.000 2.259 287 E HA 0.240 4.589 4.350 -0.001 0.000 0.281 287 E C -0.328 176.275 176.600 0.005 0.000 1.027 287 E CA -0.229 56.174 56.400 0.006 0.000 0.838 287 E CB 1.329 31.031 29.700 0.004 0.000 1.066 287 E HN 0.062 nan 8.360 nan 0.000 0.401 288 T N -0.207 114.351 114.554 0.008 0.000 2.949 288 T HA 0.431 4.781 4.350 -0.001 0.000 0.287 288 T C -1.992 172.715 174.700 0.011 0.000 1.034 288 T CA -2.042 60.061 62.100 0.005 0.000 1.018 288 T CB 1.495 70.362 68.868 -0.001 0.000 1.135 288 T HN 0.094 nan 8.240 nan 0.000 0.532 289 P HA 0.071 nan 4.420 nan 0.000 0.217 289 P C 1.811 179.126 177.300 0.024 0.000 1.150 289 P CA 1.115 64.224 63.100 0.015 0.000 0.832 289 P CB -0.379 31.327 31.700 0.010 0.000 0.787 290 G N -0.391 108.420 108.800 0.019 0.000 2.422 290 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.218 290 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.218 290 G C 1.402 176.338 174.900 0.060 0.000 1.146 290 G CA 0.431 45.547 45.100 0.028 0.000 0.769 290 G HN 0.153 nan 8.290 nan 0.000 0.547 291 L N 1.130 122.383 121.223 0.050 0.000 2.109 291 L HA 0.236 4.576 4.340 -0.001 0.000 0.207 291 L C 3.164 180.102 176.870 0.113 0.000 1.086 291 L CA 1.501 56.396 54.840 0.091 0.000 0.760 291 L CB -0.857 41.230 42.059 0.047 0.000 0.910 291 L HN 0.265 nan 8.230 nan 0.000 0.437 292 A N -0.754 122.102 122.820 0.059 0.000 1.877 292 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 292 A C 2.466 180.068 177.584 0.031 0.000 1.186 292 A CA 1.903 53.959 52.037 0.032 0.000 0.620 292 A CB -0.985 18.025 19.000 0.017 0.000 0.822 292 A HN 0.428 nan 8.150 nan 0.000 0.443 293 A N -1.552 121.300 122.820 0.054 0.000 1.902 293 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 293 A C 2.140 179.760 177.584 0.059 0.000 1.181 293 A CA 1.745 53.814 52.037 0.053 0.000 0.623 293 A CB -0.878 18.166 19.000 0.072 0.000 0.818 293 A HN 0.714 nan 8.150 nan 0.000 0.443 294 Y N 1.310 121.604 120.300 -0.011 0.000 2.081 294 Y HA -0.272 4.278 4.550 -0.001 0.000 0.280 294 Y C 2.566 178.454 175.900 -0.019 0.000 1.163 294 Y CA 2.530 60.626 58.100 -0.008 0.000 1.135 294 Y CB -0.593 37.865 38.460 -0.004 0.000 0.970 294 Y HN 0.216 nan 8.280 nan 0.000 0.498 295 V N -1.059 118.799 119.914 -0.093 0.000 2.515 295 V HA -0.219 3.901 4.120 -0.001 0.000 0.250 295 V C 2.093 178.083 176.094 -0.174 0.000 1.058 295 V CA 2.196 64.415 62.300 -0.134 0.000 1.064 295 V CB -1.045 30.766 31.823 -0.019 0.000 0.675 295 V HN 0.545 nan 8.190 nan 0.000 0.461 296 E N 1.634 121.702 120.200 -0.219 0.000 2.072 296 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 296 E C 2.230 178.390 176.600 -0.733 0.000 0.985 296 E CA 1.427 57.576 56.400 -0.417 0.000 0.801 296 E CB -0.688 28.831 29.700 -0.302 0.000 0.750 296 E HN 0.623 nan 8.360 nan 0.000 0.452 297 G N 1.381 109.920 108.800 -0.434 0.000 2.422 297 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 297 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 297 G C 1.586 176.303 174.900 -0.305 0.000 1.146 297 G CA 0.774 45.712 45.100 -0.271 0.000 0.769 297 G HN 0.223 nan 8.290 nan 0.000 0.547 298 L N 0.132 121.106 121.223 -0.415 0.000 2.083 298 L HA -0.081 4.259 4.340 -0.001 0.000 0.209 298 L C 2.732 179.336 176.870 -0.443 0.000 1.083 298 L CA 1.498 56.107 54.840 -0.385 0.000 0.752 298 L CB -0.396 41.420 42.059 -0.407 0.000 0.899 298 L HN 0.363 nan 8.230 nan 0.000 0.433 299 E N 0.069 119.887 120.200 -0.637 0.000 2.077 299 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 299 E C 2.220 178.521 176.600 -0.498 0.000 0.989 299 E CA 1.461 57.340 56.400 -0.869 0.000 0.800 299 E CB -0.180 28.899 29.700 -1.035 0.000 0.746 299 E HN 0.551 nan 8.360 nan 0.000 0.452 300 Y N 0.634 120.771 120.300 -0.272 0.000 2.181 300 Y HA -0.217 4.333 4.550 -0.001 0.000 0.288 300 Y C 2.726 178.575 175.900 -0.086 0.000 1.146 300 Y CA 0.902 58.912 58.100 -0.149 0.000 1.164 300 Y CB -0.073 38.336 38.460 -0.086 0.000 0.982 300 Y HN 0.132 nan 8.280 nan 0.000 0.515 301 Q N -0.013 119.826 119.800 0.065 0.000 2.061 301 Q HA -0.238 4.102 4.340 -0.001 0.000 0.204 301 Q C 2.322 178.407 176.000 0.141 0.000 0.984 301 Q CA 1.806 57.677 55.803 0.114 0.000 0.846 301 Q CB -0.224 28.512 28.738 -0.003 0.000 0.902 301 Q HN 0.586 nan 8.270 nan 0.000 0.421 302 M N 0.329 119.934 119.600 0.007 0.000 2.067 302 M HA -0.185 4.295 4.480 -0.001 0.000 0.260 302 M C 2.555 178.972 176.300 0.194 0.000 1.069 302 M CA 1.893 57.214 55.300 0.034 0.000 1.117 302 M CB -0.420 32.017 32.600 -0.271 0.000 1.334 302 M HN 0.236 nan 8.290 nan 0.000 0.407 303 S N -0.037 115.772 115.700 0.181 0.000 2.383 303 S HA -0.053 4.416 4.470 -0.001 0.000 0.227 303 S C 2.031 176.731 174.600 0.167 0.000 1.026 303 S CA 1.125 59.472 58.200 0.245 0.000 0.981 303 S CB -1.322 62.017 63.200 0.232 0.000 0.818 303 S HN 0.543 nan 8.310 nan 0.000 0.472 304 G N 2.341 111.200 108.800 0.098 0.000 2.404 304 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.215 304 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.215 304 G C 1.432 176.317 174.900 -0.024 0.000 1.174 304 G CA 0.932 46.018 45.100 -0.024 0.000 0.780 304 G HN 0.602 nan 8.290 nan 0.000 0.537 305 N N 0.608 119.373 118.700 0.108 0.000 2.137 305 N HA -0.143 4.597 4.740 -0.001 0.000 0.190 305 N C 2.025 177.708 175.510 0.289 0.000 1.017 305 N CA 1.906 55.123 53.050 0.279 0.000 0.859 305 N CB -0.284 38.491 38.487 0.480 0.000 1.002 305 N HN 0.550 nan 8.380 nan 0.000 0.428 306 E N -0.148 120.209 120.200 0.262 0.000 2.047 306 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 306 E C 2.102 178.755 176.600 0.088 0.000 0.987 306 E CA 0.702 57.240 56.400 0.230 0.000 0.799 306 E CB -0.224 29.686 29.700 0.350 0.000 0.752 306 E HN 0.464 nan 8.360 nan 0.000 0.449 307 L N 0.071 121.352 121.223 0.097 0.000 1.989 307 L HA -0.198 4.141 4.340 -0.001 0.000 0.211 307 L C 2.353 179.226 176.870 0.005 0.000 1.071 307 L CA 2.011 56.873 54.840 0.037 0.000 0.749 307 L CB -0.432 41.649 42.059 0.036 0.000 0.890 307 L HN 0.390 nan 8.230 nan 0.000 0.431 308 W N 0.567 121.777 121.300 -0.150 0.000 2.335 308 W HA -0.237 4.423 4.660 -0.001 0.000 0.311 308 W C 2.653 179.100 176.519 -0.121 0.000 1.213 308 W CA 2.059 59.306 57.345 -0.163 0.000 1.274 308 W CB -0.515 28.808 29.460 -0.228 0.000 1.148 308 W HN 0.094 nan 8.180 nan 0.000 0.498 309 S N 0.239 115.853 115.700 -0.145 0.000 2.400 309 S HA -0.289 4.181 4.470 -0.001 0.000 0.232 309 S C 1.633 175.824 174.600 -0.681 0.000 1.025 309 S CA 1.878 59.869 58.200 -0.349 0.000 0.993 309 S CB -0.439 62.674 63.200 -0.145 0.000 0.808 309 S HN 0.505 nan 8.310 nan 0.000 0.478 310 Q N 0.085 119.430 119.800 -0.759 0.000 2.245 310 Q HA -0.048 4.291 4.340 -0.001 0.000 0.201 310 Q C 2.420 178.244 176.000 -0.293 0.000 0.955 310 Q CA 1.555 56.977 55.803 -0.635 0.000 0.870 310 Q CB -0.270 28.257 28.738 -0.350 0.000 0.945 310 Q HN 0.762 nan 8.270 nan 0.000 0.461 311 T N -2.895 111.479 114.554 -0.300 0.000 3.033 311 T HA 0.005 4.354 4.350 -0.001 0.000 0.248 311 T C 1.266 175.791 174.700 -0.291 0.000 1.040 311 T CA 0.450 62.413 62.100 -0.228 0.000 1.133 311 T CB -0.191 68.580 68.868 -0.162 0.000 0.895 311 T HN 0.086 nan 8.240 nan 0.000 0.465 312 T N 1.610 115.852 114.554 -0.520 0.000 2.937 312 T HA 0.154 4.504 4.350 -0.001 0.000 0.316 312 T C 0.769 175.245 174.700 -0.372 0.000 1.079 312 T CA -0.373 61.391 62.100 -0.559 0.000 1.131 312 T CB 0.384 68.599 68.868 -1.089 0.000 1.000 312 T HN 0.245 nan 8.240 nan 0.000 0.549 313 L N 4.226 125.283 121.223 -0.276 0.000 2.591 313 L HA 0.373 4.713 4.340 -0.001 0.000 0.228 313 L C 2.405 179.163 176.870 -0.187 0.000 1.133 313 L CA 0.881 55.618 54.840 -0.171 0.000 0.880 313 L CB -0.729 41.260 42.059 -0.116 0.000 1.033 313 L HN 0.753 nan 8.230 nan 0.000 0.450 314 R N -0.997 119.297 120.500 -0.343 0.000 2.127 314 R HA -0.198 4.142 4.340 -0.001 0.000 0.238 314 R C 0.512 176.597 176.300 -0.358 0.000 1.134 314 R CA 1.691 57.564 56.100 -0.378 0.000 0.975 314 R CB -0.120 29.823 30.300 -0.595 0.000 0.865 314 R HN 0.416 nan 8.270 nan 0.000 0.447 315 Y N 0.199 120.458 120.300 -0.068 0.000 2.658 315 Y HA 0.343 4.893 4.550 -0.000 0.000 0.276 315 Y C -0.070 175.831 175.900 0.000 0.000 1.167 315 Y CA -0.817 57.278 58.100 -0.008 0.000 1.230 315 Y CB 0.288 38.745 38.460 -0.004 0.000 1.144 315 Y HN -0.105 nan 8.280 nan 0.000 0.529 316 S N 0.417 116.150 115.700 0.055 0.000 3.310 316 S HA -0.110 4.360 4.470 -0.001 0.000 0.431 316 S C 0.398 175.027 174.600 0.048 0.000 0.807 316 S CA 0.221 58.444 58.200 0.038 0.000 1.358 316 S CB -1.722 61.515 63.200 0.062 0.000 1.027 316 S HN 0.323 nan 8.310 nan 0.000 0.666 317 V N 0.000 119.918 119.914 0.006 0.000 2.409 317 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 317 V CA 0.000 62.309 62.300 0.016 0.000 1.235 317 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 317 V HN 0.000 nan 8.190 nan 0.000 0.556