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_A DATA FIRST_RESID 13 DATA SEQUENCE SLEPPPSTFQ PLCHPLVEEV SKEVDGYFLQ HWNFPNEKAR KKFVAAGFSR DATA SEQUENCE VTCLYFPKAL DDRIHFACRL LTVLFLIDDL LEYMSFEEGS AYNEKLIPIS DATA SEQUENCE RGDVLPDRSI PVEYIIYDLW ESMRAHDREM ADEILEPVFL FMRAQTDRTR DATA SEQUENCE ARPMGLGGYL EYRERDVGKE LLAALMRFSM GLKLSPSELQ RVREIDANCS DATA SEQUENCE KHLSVVNDIY SYEKELYTSX 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 0.000 174.617 174.600 0.029 0.000 1.055 13 S CA 0.000 58.216 58.200 0.027 0.000 1.107 13 S CB 0.000 63.218 63.200 0.029 0.000 0.593 14 L N 4.284 125.539 121.223 0.052 0.000 2.312 14 L HA 0.527 4.878 4.340 0.017 0.000 0.287 14 L C -0.608 176.300 176.870 0.064 0.000 1.091 14 L CA 0.104 54.981 54.840 0.062 0.000 0.846 14 L CB 0.014 42.124 42.059 0.086 0.000 1.219 14 L HN 0.362 nan 8.230 nan 0.000 0.439 15 E N 6.643 126.844 120.200 0.001 0.000 2.105 15 E HA 0.276 4.636 4.350 0.017 0.000 0.285 15 E C -2.165 174.331 176.600 -0.174 0.000 1.055 15 E CA -1.832 54.538 56.400 -0.050 0.000 0.843 15 E CB 0.124 29.790 29.700 -0.056 0.000 1.067 15 E HN 0.515 nan 8.360 nan 0.000 0.398 16 P HA 0.033 nan 4.420 nan 0.000 0.268 16 P C -2.280 174.685 177.300 -0.559 0.000 1.205 16 P CA -0.826 61.794 63.100 -0.801 0.000 0.771 16 P CB -0.024 31.330 31.700 -0.578 0.000 0.858 17 P HA 0.244 nan 4.420 nan 0.000 0.274 17 P C -2.551 174.604 177.300 -0.240 0.000 1.246 17 P CA -1.609 61.300 63.100 -0.319 0.000 0.795 17 P CB -0.694 30.855 31.700 -0.251 0.000 1.006 18 P HA 0.070 nan 4.420 nan 0.000 0.266 18 P C -0.193 177.044 177.300 -0.105 0.000 1.193 18 P CA 0.595 63.632 63.100 -0.105 0.000 0.770 18 P CB 0.239 31.893 31.700 -0.078 0.000 0.836 19 S N 0.050 115.702 115.700 -0.080 0.000 2.536 19 S HA 0.403 4.884 4.470 0.017 0.000 0.271 19 S C 0.703 175.271 174.600 -0.053 0.000 1.134 19 S CA -0.205 57.935 58.200 -0.099 0.000 0.897 19 S CB 0.777 63.927 63.200 -0.083 0.000 1.094 19 S HN 0.496 nan 8.310 nan 0.000 0.473 20 T N 1.188 115.692 114.554 -0.083 0.000 3.129 20 T HA 0.364 4.725 4.350 0.017 0.000 0.251 20 T C 0.451 175.316 174.700 0.274 0.000 1.117 20 T CA -0.026 62.111 62.100 0.061 0.000 1.034 20 T CB -0.564 68.350 68.868 0.076 0.000 0.968 20 T HN 0.489 nan 8.240 nan 0.000 0.526 21 F N 1.964 121.882 119.950 -0.053 0.000 2.457 21 F HA 0.562 5.100 4.527 0.018 0.000 0.330 21 F C 0.412 176.167 175.800 -0.074 0.000 1.069 21 F CA -1.607 56.322 58.000 -0.118 0.000 1.009 21 F CB 1.261 40.161 39.000 -0.166 0.000 1.276 21 F HN 0.150 nan 8.300 nan 0.000 0.492 22 Q N 1.206 121.067 119.800 0.101 0.000 2.340 22 Q HA 0.446 4.796 4.340 0.017 0.000 0.276 22 Q C -3.206 172.856 176.000 0.105 0.000 1.048 22 Q CA -2.218 53.642 55.803 0.095 0.000 0.832 22 Q CB 2.478 31.274 28.738 0.098 0.000 1.373 22 Q HN 0.165 nan 8.270 nan 0.000 0.409 23 P HA 0.249 nan 4.420 nan 0.000 0.275 23 P C -1.248 176.136 177.300 0.140 0.000 1.228 23 P CA -0.356 62.809 63.100 0.107 0.000 0.786 23 P CB 0.958 32.694 31.700 0.060 0.000 0.927 24 L N 2.994 124.302 121.223 0.143 0.000 2.493 24 L HA 0.476 4.827 4.340 0.017 0.000 0.265 24 L C -1.331 175.539 176.870 0.001 0.000 0.954 24 L CA -0.647 54.224 54.840 0.051 0.000 0.844 24 L CB 1.660 43.688 42.059 -0.052 0.000 1.302 24 L HN 0.502 nan 8.230 nan 0.000 0.405 25 C N 3.344 122.641 119.300 -0.005 0.000 2.397 25 C HA 0.527 4.997 4.460 0.017 0.000 0.343 25 C C -0.106 174.901 174.990 0.028 0.000 1.188 25 C CA -0.545 58.488 59.018 0.026 0.000 1.992 25 C CB 0.800 28.563 27.740 0.038 0.000 2.358 25 C HN 0.890 nan 8.230 nan 0.000 0.518 26 H N 3.809 122.875 119.070 -0.007 0.000 2.803 26 H HA 0.187 4.753 4.556 0.018 0.000 0.330 26 H C -1.582 173.743 175.328 -0.005 0.000 1.057 26 H CA -0.880 55.165 56.048 -0.004 0.000 1.458 26 H CB 1.404 31.185 29.762 0.031 0.000 1.470 26 H HN 0.495 nan 8.280 nan 0.000 0.560 27 P HA -0.184 nan 4.420 nan 0.000 0.215 27 P C 1.460 178.868 177.300 0.180 0.000 1.163 27 P CA 1.389 64.549 63.100 0.102 0.000 0.894 27 P CB 0.174 31.874 31.700 0.001 0.000 0.791 28 L N -1.156 120.258 121.223 0.319 0.000 2.675 28 L HA -0.027 4.323 4.340 0.017 0.000 0.238 28 L C 2.301 179.202 176.870 0.050 0.000 1.155 28 L CA 0.085 55.001 54.840 0.126 0.000 0.881 28 L CB -0.840 41.259 42.059 0.067 0.000 1.008 28 L HN -0.086 nan 8.230 nan 0.000 0.443 29 V N 0.497 120.459 119.914 0.080 0.000 2.250 29 V HA -0.356 3.774 4.120 0.017 0.000 0.253 29 V C 2.572 178.675 176.094 0.015 0.000 1.065 29 V CA 2.223 64.544 62.300 0.035 0.000 1.039 29 V CB -0.029 31.827 31.823 0.054 0.000 0.647 29 V HN 0.539 nan 8.190 nan 0.000 0.446 30 E N 0.030 120.242 120.200 0.020 0.000 2.021 30 E HA -0.270 4.091 4.350 0.017 0.000 0.200 30 E C 2.066 178.672 176.600 0.010 0.000 1.015 30 E CA 2.231 58.637 56.400 0.011 0.000 0.824 30 E CB -0.606 29.100 29.700 0.011 0.000 0.762 30 E HN 0.847 nan 8.360 nan 0.000 0.454 31 E N 0.520 120.725 120.200 0.009 0.000 2.051 31 E HA -0.114 4.247 4.350 0.017 0.000 0.192 31 E C 2.317 178.917 176.600 0.000 0.000 0.991 31 E CA 0.994 57.396 56.400 0.003 0.000 0.799 31 E CB -0.433 29.264 29.700 -0.004 0.000 0.748 31 E HN 0.035 nan 8.360 nan 0.000 0.449 32 V N 0.665 120.571 119.914 -0.012 0.000 2.332 32 V HA -0.288 3.842 4.120 0.017 0.000 0.248 32 V C 2.371 178.482 176.094 0.029 0.000 1.055 32 V CA 1.959 64.252 62.300 -0.012 0.000 1.038 32 V CB -0.697 31.098 31.823 -0.047 0.000 0.651 32 V HN 0.271 nan 8.190 nan 0.000 0.450 33 S N -0.711 115.003 115.700 0.024 0.000 2.359 33 S HA -0.252 4.229 4.470 0.017 0.000 0.224 33 S C 2.090 176.732 174.600 0.069 0.000 1.035 33 S CA 1.952 60.173 58.200 0.036 0.000 1.018 33 S CB -0.197 63.005 63.200 0.003 0.000 0.876 33 S HN 0.517 nan 8.310 nan 0.000 0.448 34 K N 1.468 121.901 120.400 0.055 0.000 2.009 34 K HA -0.058 4.273 4.320 0.017 0.000 0.210 34 K C 2.217 178.884 176.600 0.112 0.000 1.049 34 K CA 1.614 57.945 56.287 0.073 0.000 0.929 34 K CB -0.438 32.091 32.500 0.048 0.000 0.714 34 K HN 0.447 nan 8.250 nan 0.000 0.440 35 E N 0.255 120.509 120.200 0.090 0.000 2.058 35 E HA -0.182 4.179 4.350 0.017 0.000 0.194 35 E C 1.764 178.482 176.600 0.196 0.000 0.997 35 E CA 1.637 58.099 56.400 0.103 0.000 0.801 35 E CB 0.123 29.837 29.700 0.023 0.000 0.746 35 E HN 0.072 nan 8.360 nan 0.000 0.450 36 V N 1.520 121.561 119.914 0.213 0.000 2.488 36 V HA -0.171 3.959 4.120 0.017 0.000 0.246 36 V C 2.032 178.448 176.094 0.537 0.000 1.046 36 V CA 1.630 64.143 62.300 0.354 0.000 1.053 36 V CB -0.427 31.561 31.823 0.274 0.000 0.679 36 V HN 0.218 nan 8.190 nan 0.000 0.458 37 D N 1.043 121.680 120.400 0.396 0.000 2.078 37 D HA -0.133 4.518 4.640 0.017 0.000 0.193 37 D C 2.254 178.855 176.300 0.502 0.000 0.990 37 D CA 1.879 56.170 54.000 0.485 0.000 0.827 37 D CB -0.516 40.450 40.800 0.277 0.000 0.975 37 D HN 0.436 nan 8.370 nan 0.000 0.451 38 G N -0.186 108.820 108.800 0.343 0.000 2.469 38 G HA2 -0.333 3.637 3.960 0.017 0.000 0.219 38 G HA3 -0.333 3.637 3.960 0.017 0.000 0.219 38 G C 1.615 176.704 174.900 0.316 0.000 1.150 38 G CA 1.014 46.278 45.100 0.273 0.000 0.763 38 G HN 0.304 nan 8.290 nan 0.000 0.561 39 Y N 0.729 121.204 120.300 0.291 0.000 2.053 39 Y HA -0.149 4.410 4.550 0.015 0.000 0.277 39 Y C 2.434 178.505 175.900 0.284 0.000 1.159 39 Y CA 1.897 60.161 58.100 0.273 0.000 1.125 39 Y CB -0.466 38.106 38.460 0.187 0.000 0.969 39 Y HN 0.175 nan 8.280 nan 0.000 0.492 40 F N -0.355 119.830 119.950 0.392 0.000 2.234 40 F HA -0.170 4.368 4.527 0.019 0.000 0.299 40 F C 2.182 178.165 175.800 0.304 0.000 1.087 40 F CA 1.142 59.329 58.000 0.310 0.000 1.340 40 F CB -0.587 38.593 39.000 0.301 0.000 1.031 40 F HN 0.046 nan 8.300 nan 0.000 0.500 41 L N -0.396 121.062 121.223 0.391 0.000 2.201 41 L HA -0.208 4.142 4.340 0.017 0.000 0.212 41 L C 2.432 179.398 176.870 0.161 0.000 1.105 41 L CA 1.273 56.267 54.840 0.257 0.000 0.775 41 L CB -0.480 41.672 42.059 0.155 0.000 0.913 41 L HN 0.260 nan 8.230 nan 0.000 0.440 42 Q N -1.313 118.509 119.800 0.037 0.000 2.250 42 Q HA -0.100 4.251 4.340 0.017 0.000 0.200 42 Q C 1.879 177.660 176.000 -0.364 0.000 0.941 42 Q CA 0.702 56.396 55.803 -0.182 0.000 0.872 42 Q CB 0.333 28.890 28.738 -0.300 0.000 0.965 42 Q HN 0.574 nan 8.270 nan 0.000 0.480 43 H N -1.575 117.412 119.070 -0.138 0.000 2.506 43 H HA 0.014 4.579 4.556 0.016 0.000 0.289 43 H C 0.117 175.373 175.328 -0.121 0.000 1.009 43 H CA -0.147 55.804 56.048 -0.162 0.000 1.303 43 H CB -0.042 29.477 29.762 -0.404 0.000 1.453 43 H HN 0.285 nan 8.280 nan 0.000 0.526 44 W N 3.751 124.988 121.300 -0.106 0.000 2.308 44 W HA 0.014 4.683 4.660 0.015 0.000 0.324 44 W C 0.157 176.462 176.519 -0.355 0.000 1.387 44 W CA -0.075 57.099 57.345 -0.286 0.000 1.250 44 W CB 0.285 29.491 29.460 -0.425 0.000 1.257 44 W HN 0.014 nan 8.180 nan 0.000 0.554 45 N N 6.485 124.684 118.700 -0.834 0.000 2.739 45 N HA 0.039 4.789 4.740 0.017 0.000 0.266 45 N C -1.203 174.070 175.510 -0.395 0.000 1.168 45 N CA -0.018 52.750 53.050 -0.470 0.000 1.055 45 N CB -0.376 37.863 38.487 -0.414 0.000 1.393 45 N HN 0.133 nan 8.380 nan 0.000 0.514 46 F N 2.671 122.616 119.950 -0.007 0.000 2.438 46 F HA 0.288 4.825 4.527 0.016 0.000 0.356 46 F C -0.818 174.991 175.800 0.015 0.000 1.099 46 F CA -1.693 56.352 58.000 0.076 0.000 1.185 46 F CB 0.442 39.515 39.000 0.122 0.000 1.115 46 F HN 0.326 nan 8.300 nan 0.000 0.526 47 P HA -0.171 nan 4.420 nan 0.000 0.205 47 P C -0.087 177.268 177.300 0.093 0.000 1.164 47 P CA 1.482 64.629 63.100 0.079 0.000 0.938 47 P CB 0.081 31.811 31.700 0.049 0.000 0.777 48 N N -0.697 118.063 118.700 0.100 0.000 2.741 48 N HA 0.057 4.808 4.740 0.017 0.000 0.310 48 N C -0.303 175.254 175.510 0.078 0.000 1.295 48 N CA -0.541 52.553 53.050 0.073 0.000 0.893 48 N CB 0.672 39.190 38.487 0.051 0.000 1.247 48 N HN -0.025 nan 8.380 nan 0.000 0.596 49 E N -0.189 120.037 120.200 0.042 0.000 2.280 49 E HA 0.096 4.456 4.350 0.017 0.000 0.279 49 E C -0.657 175.953 176.600 0.017 0.000 1.325 49 E CA -0.069 56.341 56.400 0.016 0.000 1.486 49 E CB 0.061 29.764 29.700 0.004 0.000 1.466 49 E HN 0.439 nan 8.360 nan 0.000 0.473 50 K N -0.149 120.273 120.400 0.037 0.000 2.590 50 K HA 0.296 4.626 4.320 0.017 0.000 0.218 50 K C 0.946 177.584 176.600 0.063 0.000 1.536 50 K CA 0.806 57.117 56.287 0.040 0.000 1.013 50 K CB 0.447 32.974 32.500 0.045 0.000 1.265 50 K HN 0.178 nan 8.250 nan 0.000 0.603 51 A N 0.349 123.226 122.820 0.095 0.000 1.997 51 A HA 0.125 4.455 4.320 0.017 0.000 0.212 51 A C 1.782 179.408 177.584 0.070 0.000 1.178 51 A CA 0.521 52.666 52.037 0.180 0.000 0.698 51 A CB -0.100 19.099 19.000 0.331 0.000 0.842 51 A HN 0.142 nan 8.150 nan 0.000 0.458 52 R N 0.203 120.624 120.500 -0.132 0.000 2.115 52 R HA -0.024 4.327 4.340 0.017 0.000 0.226 52 R C 1.920 178.167 176.300 -0.088 0.000 1.100 52 R CA 1.339 57.221 56.100 -0.363 0.000 0.980 52 R CB -0.159 29.934 30.300 -0.346 0.000 0.875 52 R HN 0.467 nan 8.270 nan 0.000 0.445 53 K N 0.591 120.969 120.400 -0.036 0.000 2.001 53 K HA -0.149 4.182 4.320 0.017 0.000 0.208 53 K C 2.076 178.667 176.600 -0.015 0.000 1.048 53 K CA 1.192 57.467 56.287 -0.020 0.000 0.932 53 K CB -0.083 32.411 32.500 -0.010 0.000 0.715 53 K HN -0.136 nan 8.250 nan 0.000 0.437 54 K N 1.141 121.553 120.400 0.019 0.000 2.009 54 K HA -0.180 4.150 4.320 0.017 0.000 0.210 54 K C 1.866 178.464 176.600 -0.005 0.000 1.049 54 K CA 1.356 57.653 56.287 0.016 0.000 0.929 54 K CB -0.579 31.969 32.500 0.079 0.000 0.714 54 K HN 0.061 nan 8.250 nan 0.000 0.440 55 F N 0.616 120.532 119.950 -0.057 0.000 2.043 55 F HA -0.275 4.262 4.527 0.016 0.000 0.297 55 F C 1.832 177.534 175.800 -0.163 0.000 1.118 55 F CA 2.038 60.014 58.000 -0.040 0.000 1.202 55 F CB -0.784 38.205 39.000 -0.019 0.000 0.965 55 F HN -0.106 nan 8.300 nan 0.000 0.482 56 V N 0.753 120.567 119.914 -0.167 0.000 2.324 56 V HA -0.356 3.775 4.120 0.017 0.000 0.250 56 V C 2.762 178.659 176.094 -0.328 0.000 1.060 56 V CA 1.916 64.059 62.300 -0.262 0.000 1.042 56 V CB -1.754 30.030 31.823 -0.064 0.000 0.650 56 V HN 0.576 nan 8.190 nan 0.000 0.450 57 A N -0.045 122.624 122.820 -0.252 0.000 1.933 57 A HA -0.117 4.214 4.320 0.017 0.000 0.218 57 A C 2.414 179.780 177.584 -0.362 0.000 1.175 57 A CA 2.022 53.915 52.037 -0.239 0.000 0.628 57 A CB -0.728 18.176 19.000 -0.159 0.000 0.814 57 A HN 0.600 nan 8.150 nan 0.000 0.444 58 A N -0.874 121.624 122.820 -0.538 0.000 2.019 58 A HA 0.315 4.646 4.320 0.017 0.000 0.219 58 A C 1.906 178.937 177.584 -0.922 0.000 1.164 58 A CA 1.315 52.867 52.037 -0.809 0.000 0.644 58 A CB -1.424 16.834 19.000 -1.236 0.000 0.805 58 A HN 1.957 nan 8.150 nan 0.000 0.449 59 G N -0.981 107.314 108.800 -0.841 0.000 2.334 59 G HA2 -0.278 3.692 3.960 0.017 0.000 0.279 59 G HA3 -0.278 3.692 3.960 0.017 0.000 0.279 59 G C 0.291 174.875 174.900 -0.527 0.000 0.918 59 G CA 0.416 45.167 45.100 -0.582 0.000 1.314 59 G HN 0.449 nan 8.290 nan 0.000 0.463 60 F N 0.502 120.209 119.950 -0.404 0.000 2.269 60 F HA -0.098 4.439 4.527 0.017 0.000 0.301 60 F C 2.693 178.401 175.800 -0.152 0.000 1.082 60 F CA 1.396 59.204 58.000 -0.320 0.000 1.360 60 F CB 0.003 38.824 39.000 -0.299 0.000 1.041 60 F HN 0.418 nan 8.300 nan 0.000 0.512 61 S N -0.185 115.525 115.700 0.016 0.000 2.406 61 S HA -0.085 4.395 4.470 0.017 0.000 0.228 61 S C 1.952 176.561 174.600 0.014 0.000 1.020 61 S CA 0.717 58.937 58.200 0.032 0.000 0.965 61 S CB -0.152 63.065 63.200 0.029 0.000 0.798 61 S HN 0.362 nan 8.310 nan 0.000 0.488 62 R N 0.548 121.034 120.500 -0.025 0.000 2.115 62 R HA 0.050 4.401 4.340 0.017 0.000 0.226 62 R C 2.082 178.404 176.300 0.037 0.000 1.100 62 R CA 0.815 56.913 56.100 -0.003 0.000 0.980 62 R CB -0.534 29.744 30.300 -0.037 0.000 0.875 62 R HN 0.235 nan 8.270 nan 0.000 0.445 63 V N 0.962 120.895 119.914 0.032 0.000 2.295 63 V HA -0.249 3.881 4.120 0.017 0.000 0.246 63 V C 2.142 178.276 176.094 0.068 0.000 1.049 63 V CA 2.276 64.628 62.300 0.086 0.000 1.024 63 V CB -0.609 31.223 31.823 0.015 0.000 0.648 63 V HN 0.380 nan 8.190 nan 0.000 0.447 64 T N -0.928 113.639 114.554 0.022 0.000 2.720 64 T HA -0.234 4.126 4.350 0.017 0.000 0.268 64 T C 1.845 176.578 174.700 0.054 0.000 1.037 64 T CA 1.981 64.078 62.100 -0.006 0.000 1.144 64 T CB -0.553 68.378 68.868 0.106 0.000 0.864 64 T HN 0.555 nan 8.240 nan 0.000 0.444 65 C N 0.955 120.311 119.300 0.092 0.000 2.456 65 C HA 0.233 4.704 4.460 0.017 0.000 0.279 65 C C 2.542 177.603 174.990 0.119 0.000 1.427 65 C CA -0.181 58.919 59.018 0.137 0.000 1.778 65 C CB -1.467 26.341 27.740 0.114 0.000 1.842 65 C HN 0.519 nan 8.230 nan 0.000 0.531 66 L N -0.900 120.374 121.223 0.084 0.000 2.162 66 L HA -0.037 4.314 4.340 0.017 0.000 0.205 66 L C 2.208 179.046 176.870 -0.054 0.000 1.086 66 L CA 1.635 56.498 54.840 0.040 0.000 0.778 66 L CB -0.302 41.797 42.059 0.068 0.000 0.928 66 L HN 0.292 nan 8.230 nan 0.000 0.446 67 Y N -0.981 119.163 120.300 -0.261 0.000 2.365 67 Y HA -0.031 4.529 4.550 0.017 0.000 0.293 67 Y C 0.849 176.519 175.900 -0.384 0.000 1.119 67 Y CA 0.916 58.737 58.100 -0.465 0.000 1.203 67 Y CB 0.094 38.004 38.460 -0.917 0.000 1.026 67 Y HN 0.030 nan 8.280 nan 0.000 0.549 68 F N 1.098 121.152 119.950 0.173 0.000 2.627 68 F HA 0.308 4.846 4.527 0.018 0.000 0.329 68 F C -1.709 174.165 175.800 0.123 0.000 1.378 68 F CA -1.966 56.106 58.000 0.121 0.000 1.134 68 F CB 0.624 39.691 39.000 0.111 0.000 1.229 68 F HN -0.082 nan 8.300 nan 0.000 0.537 69 P HA -0.183 nan 4.420 nan 0.000 0.220 69 P C 0.899 178.138 177.300 -0.102 0.000 1.148 69 P CA 1.278 64.399 63.100 0.034 0.000 0.803 69 P CB 0.307 31.931 31.700 -0.127 0.000 0.782 70 K N -0.375 119.993 120.400 -0.052 0.000 2.437 70 K HA 0.289 4.619 4.320 0.017 0.000 0.198 70 K C 1.113 177.722 176.600 0.014 0.000 1.024 70 K CA -0.317 55.914 56.287 -0.094 0.000 1.148 70 K CB -0.138 32.312 32.500 -0.084 0.000 0.860 70 K HN 0.081 nan 8.250 nan 0.000 0.515 71 A N 1.141 124.060 122.820 0.166 0.000 2.429 71 A HA 0.216 4.546 4.320 0.017 0.000 0.242 71 A C 0.300 178.015 177.584 0.218 0.000 1.088 71 A CA -0.249 51.903 52.037 0.191 0.000 0.784 71 A CB 0.106 19.257 19.000 0.250 0.000 1.038 71 A HN 0.280 nan 8.150 nan 0.000 0.501 72 L N 0.808 122.107 121.223 0.127 0.000 2.417 72 L HA 0.127 4.477 4.340 0.017 0.000 0.268 72 L C 0.737 177.713 176.870 0.176 0.000 1.158 72 L CA -0.627 54.282 54.840 0.116 0.000 0.819 72 L CB 0.412 42.500 42.059 0.048 0.000 1.112 72 L HN 0.758 nan 8.230 nan 0.000 0.458 73 D N 0.953 121.456 120.400 0.171 0.000 2.149 73 D HA -0.191 4.459 4.640 0.017 0.000 0.198 73 D C 1.285 177.624 176.300 0.065 0.000 0.990 73 D CA 1.610 55.697 54.000 0.146 0.000 0.839 73 D CB -0.003 40.866 40.800 0.115 0.000 0.948 73 D HN 0.653 nan 8.370 nan 0.000 0.460 74 D N -0.273 120.172 120.400 0.075 0.000 2.340 74 D HA -0.035 4.616 4.640 0.017 0.000 0.220 74 D C 1.543 177.874 176.300 0.053 0.000 1.039 74 D CA 0.118 54.159 54.000 0.069 0.000 0.866 74 D CB 0.103 40.991 40.800 0.147 0.000 0.913 74 D HN 0.196 nan 8.370 nan 0.000 0.523 75 R N -0.494 120.032 120.500 0.044 0.000 2.257 75 R HA 0.165 4.515 4.340 0.017 0.000 0.195 75 R C 2.037 178.334 176.300 -0.006 0.000 0.921 75 R CA -0.325 55.815 56.100 0.067 0.000 1.069 75 R CB -0.119 30.168 30.300 -0.021 0.000 1.115 75 R HN -0.018 nan 8.270 nan 0.000 0.571 76 I N 2.793 123.350 120.570 -0.022 0.000 2.290 76 I HA -0.348 3.833 4.170 0.017 0.000 0.253 76 I C 2.396 178.461 176.117 -0.086 0.000 1.112 76 I CA 1.822 63.072 61.300 -0.084 0.000 1.377 76 I CB -0.401 37.386 38.000 -0.357 0.000 1.060 76 I HN 0.296 nan 8.210 nan 0.000 0.428 77 H N -0.959 117.980 119.070 -0.218 0.000 2.428 77 H HA -0.122 4.445 4.556 0.017 0.000 0.296 77 H C 2.133 177.344 175.328 -0.194 0.000 1.062 77 H CA 1.540 57.446 56.048 -0.237 0.000 1.350 77 H CB -1.434 28.123 29.762 -0.341 0.000 1.403 77 H HN 0.425 nan 8.280 nan 0.000 0.533 78 F N 1.857 121.333 119.950 -0.789 0.000 2.171 78 F HA -0.101 4.434 4.527 0.013 0.000 0.300 78 F C 3.092 178.705 175.800 -0.312 0.000 1.090 78 F CA 1.043 58.707 58.000 -0.560 0.000 1.293 78 F CB -0.218 38.527 39.000 -0.424 0.000 1.013 78 F HN 0.341 nan 8.300 nan 0.000 0.486 79 A N -0.644 122.167 122.820 -0.015 0.000 1.873 79 A HA -0.195 4.136 4.320 0.017 0.000 0.215 79 A C 2.240 179.842 177.584 0.031 0.000 1.186 79 A CA 1.735 53.771 52.037 -0.002 0.000 0.616 79 A CB -1.467 17.571 19.000 0.064 0.000 0.823 79 A HN 0.482 nan 8.150 nan 0.000 0.442 80 C N -0.736 118.589 119.300 0.043 0.000 2.413 80 C HA -0.101 4.369 4.460 0.017 0.000 0.276 80 C C 2.889 177.910 174.990 0.052 0.000 1.248 80 C CA 1.196 60.251 59.018 0.062 0.000 1.742 80 C CB -1.414 26.365 27.740 0.065 0.000 2.017 80 C HN 0.608 nan 8.230 nan 0.000 0.481 81 R N 0.254 120.790 120.500 0.060 0.000 2.092 81 R HA -0.039 4.311 4.340 0.017 0.000 0.231 81 R C 2.307 178.658 176.300 0.085 0.000 1.119 81 R CA 0.829 57.028 56.100 0.165 0.000 0.970 81 R CB -0.501 29.878 30.300 0.131 0.000 0.864 81 R HN 0.427 nan 8.270 nan 0.000 0.440 82 L N 1.150 122.349 121.223 -0.040 0.000 2.027 82 L HA -0.117 4.234 4.340 0.017 0.000 0.206 82 L C 1.969 178.770 176.870 -0.115 0.000 1.074 82 L CA 1.752 56.528 54.840 -0.106 0.000 0.745 82 L CB -0.404 41.513 42.059 -0.237 0.000 0.898 82 L HN 0.288 nan 8.230 nan 0.000 0.433 83 L N -0.812 120.339 121.223 -0.120 0.000 2.141 83 L HA -0.177 4.174 4.340 0.017 0.000 0.209 83 L C 2.447 179.214 176.870 -0.171 0.000 1.094 83 L CA 1.213 55.934 54.840 -0.197 0.000 0.763 83 L CB -0.786 41.214 42.059 -0.099 0.000 0.908 83 L HN 0.279 nan 8.230 nan 0.000 0.437 84 T N -0.500 113.949 114.554 -0.176 0.000 2.674 84 T HA -0.201 4.159 4.350 0.017 0.000 0.265 84 T C 1.906 176.247 174.700 -0.599 0.000 1.039 84 T CA 1.532 63.360 62.100 -0.453 0.000 1.150 84 T CB -0.255 68.245 68.868 -0.615 0.000 0.864 84 T HN 0.131 nan 8.240 nan 0.000 0.427 85 V N 1.131 120.819 119.914 -0.375 0.000 2.515 85 V HA -0.039 4.091 4.120 0.017 0.000 0.250 85 V C 2.238 178.246 176.094 -0.143 0.000 1.058 85 V CA 1.389 63.587 62.300 -0.170 0.000 1.064 85 V CB -0.485 31.484 31.823 0.244 0.000 0.675 85 V HN 0.464 nan 8.190 nan 0.000 0.461 86 L N -1.457 119.679 121.223 -0.145 0.000 2.093 86 L HA -0.124 4.226 4.340 0.017 0.000 0.208 86 L C 2.343 179.105 176.870 -0.180 0.000 1.085 86 L CA 1.779 56.557 54.840 -0.103 0.000 0.755 86 L CB -0.542 41.416 42.059 -0.169 0.000 0.904 86 L HN 0.303 nan 8.230 nan 0.000 0.435 87 F N -0.071 119.664 119.950 -0.359 0.000 2.113 87 F HA -0.235 4.301 4.527 0.016 0.000 0.297 87 F C 2.347 177.937 175.800 -0.349 0.000 1.103 87 F CA 1.092 58.827 58.000 -0.442 0.000 1.248 87 F CB -0.171 38.168 39.000 -1.102 0.000 0.999 87 F HN -0.060 nan 8.300 nan 0.000 0.475 88 L N -0.232 120.811 121.223 -0.301 0.000 2.046 88 L HA -0.252 4.098 4.340 0.017 0.000 0.208 88 L C 2.292 179.135 176.870 -0.046 0.000 1.077 88 L CA 1.334 56.001 54.840 -0.289 0.000 0.747 88 L CB -0.651 40.870 42.059 -0.896 0.000 0.896 88 L HN 0.171 nan 8.230 nan 0.000 0.432 89 I N -0.194 120.379 120.570 0.006 0.000 2.315 89 I HA -0.294 3.886 4.170 0.017 0.000 0.248 89 I C 2.158 178.327 176.117 0.086 0.000 1.117 89 I CA 1.307 62.699 61.300 0.154 0.000 1.404 89 I CB -0.312 37.836 38.000 0.247 0.000 1.071 89 I HN 0.296 nan 8.210 nan 0.000 0.419 90 D N 1.179 121.623 120.400 0.074 0.000 2.104 90 D HA -0.241 4.409 4.640 0.017 0.000 0.194 90 D C 1.789 178.144 176.300 0.092 0.000 0.994 90 D CA 1.627 55.673 54.000 0.077 0.000 0.830 90 D CB 0.026 40.897 40.800 0.117 0.000 0.959 90 D HN 0.210 nan 8.370 nan 0.000 0.452 91 D N -0.296 120.192 120.400 0.147 0.000 2.097 91 D HA -0.116 4.535 4.640 0.017 0.000 0.195 91 D C 2.351 178.807 176.300 0.259 0.000 0.989 91 D CA 0.572 54.695 54.000 0.205 0.000 0.827 91 D CB -0.279 40.686 40.800 0.274 0.000 0.966 91 D HN 0.332 nan 8.370 nan 0.000 0.456 92 L N 0.504 121.857 121.223 0.216 0.000 2.042 92 L HA -0.148 4.202 4.340 0.017 0.000 0.210 92 L C 2.614 179.535 176.870 0.085 0.000 1.076 92 L CA 0.642 55.595 54.840 0.187 0.000 0.749 92 L CB -0.525 41.567 42.059 0.055 0.000 0.893 92 L HN 0.038 nan 8.230 nan 0.000 0.432 93 L N -0.140 121.067 121.223 -0.027 0.000 2.261 93 L HA -0.219 4.131 4.340 0.017 0.000 0.216 93 L C 2.525 179.334 176.870 -0.103 0.000 1.114 93 L CA 0.804 55.584 54.840 -0.099 0.000 0.777 93 L CB -0.386 41.619 42.059 -0.091 0.000 0.910 93 L HN 0.272 nan 8.230 nan 0.000 0.440 94 E N -0.010 120.134 120.200 -0.094 0.000 2.204 94 E HA -0.180 4.181 4.350 0.017 0.000 0.194 94 E C 0.673 177.046 176.600 -0.379 0.000 0.989 94 E CA 1.197 57.432 56.400 -0.275 0.000 0.824 94 E CB -0.025 29.440 29.700 -0.391 0.000 0.756 94 E HN 0.524 nan 8.360 nan 0.000 0.477 95 Y N -0.464 119.800 120.300 -0.060 0.000 2.811 95 Y HA 0.425 4.985 4.550 0.017 0.000 0.330 95 Y C -0.118 175.736 175.900 -0.077 0.000 1.081 95 Y CA -0.198 57.871 58.100 -0.051 0.000 1.408 95 Y CB -0.054 38.391 38.460 -0.024 0.000 1.235 95 Y HN -0.118 nan 8.280 nan 0.000 0.529 96 M N -0.549 119.034 119.600 -0.029 0.000 2.520 96 M HA 0.347 4.837 4.480 0.017 0.000 0.283 96 M C -0.200 176.018 176.300 -0.137 0.000 1.237 96 M CA -0.871 54.394 55.300 -0.059 0.000 0.885 96 M CB 2.352 34.903 32.600 -0.082 0.000 1.727 96 M HN 0.101 nan 8.290 nan 0.000 0.468 97 S N 0.121 115.770 115.700 -0.086 0.000 2.634 97 S HA 0.407 4.888 4.470 0.017 0.000 0.261 97 S C 0.628 175.159 174.600 -0.115 0.000 1.271 97 S CA -0.399 57.739 58.200 -0.103 0.000 0.985 97 S CB 0.356 63.596 63.200 0.067 0.000 0.968 97 S HN 0.537 nan 8.310 nan 0.000 0.568 98 F N 0.978 120.930 119.950 0.004 0.000 2.069 98 F HA -0.004 4.534 4.527 0.017 0.000 0.298 98 F C 2.537 178.342 175.800 0.008 0.000 1.113 98 F CA 1.651 59.652 58.000 0.002 0.000 1.214 98 F CB -1.181 37.820 39.000 0.002 0.000 0.978 98 F HN 0.523 nan 8.300 nan 0.000 0.474 99 E N 0.194 120.539 120.200 0.241 0.000 2.110 99 E HA -0.208 4.152 4.350 0.017 0.000 0.193 99 E C 2.009 178.666 176.600 0.095 0.000 0.988 99 E CA 1.423 57.904 56.400 0.134 0.000 0.804 99 E CB -0.374 29.391 29.700 0.108 0.000 0.745 99 E HN 0.559 nan 8.360 nan 0.000 0.458 100 E N 0.090 120.338 120.200 0.081 0.000 2.006 100 E HA -0.123 4.237 4.350 0.017 0.000 0.192 100 E C 2.260 178.903 176.600 0.072 0.000 0.993 100 E CA 1.170 57.609 56.400 0.064 0.000 0.808 100 E CB -0.435 29.287 29.700 0.037 0.000 0.764 100 E HN 0.269 nan 8.360 nan 0.000 0.449 101 G N 0.374 109.187 108.800 0.022 0.000 2.469 101 G HA2 -0.364 3.606 3.960 0.017 0.000 0.220 101 G HA3 -0.364 3.606 3.960 0.017 0.000 0.220 101 G C 1.702 176.659 174.900 0.095 0.000 1.136 101 G CA 1.187 46.292 45.100 0.009 0.000 0.759 101 G HN 0.387 nan 8.290 nan 0.000 0.562 102 S N 0.909 116.657 115.700 0.081 0.000 2.348 102 S HA 0.003 4.483 4.470 0.017 0.000 0.221 102 S C 2.771 177.420 174.600 0.081 0.000 1.033 102 S CA 1.833 60.079 58.200 0.077 0.000 1.010 102 S CB -0.602 62.641 63.200 0.073 0.000 0.891 102 S HN 0.632 nan 8.310 nan 0.000 0.442 103 A N 0.120 122.990 122.820 0.085 0.000 1.940 103 A HA -0.077 4.253 4.320 0.017 0.000 0.219 103 A C 2.029 179.669 177.584 0.094 0.000 1.176 103 A CA 1.813 53.890 52.037 0.067 0.000 0.631 103 A CB -1.312 17.726 19.000 0.063 0.000 0.814 103 A HN 0.807 nan 8.150 nan 0.000 0.446 104 Y N 1.346 121.647 120.300 0.003 0.000 2.070 104 Y HA -0.284 4.277 4.550 0.018 0.000 0.280 104 Y C 2.349 178.253 175.900 0.006 0.000 1.148 104 Y CA 2.404 60.509 58.100 0.009 0.000 1.125 104 Y CB -0.275 38.198 38.460 0.022 0.000 0.975 104 Y HN 0.331 nan 8.280 nan 0.000 0.492 105 N N 0.297 119.144 118.700 0.246 0.000 2.166 105 N HA -0.176 4.574 4.740 0.017 0.000 0.186 105 N C 1.730 177.215 175.510 -0.042 0.000 1.019 105 N CA 1.467 54.578 53.050 0.101 0.000 0.856 105 N CB -0.389 38.179 38.487 0.136 0.000 0.993 105 N HN 0.420 nan 8.380 nan 0.000 0.426 106 E N 1.430 121.608 120.200 -0.037 0.000 2.153 106 E HA -0.145 4.215 4.350 0.017 0.000 0.194 106 E C 1.727 178.250 176.600 -0.129 0.000 0.988 106 E CA 1.031 57.375 56.400 -0.094 0.000 0.811 106 E CB -0.045 29.620 29.700 -0.057 0.000 0.746 106 E HN 0.129 nan 8.360 nan 0.000 0.466 107 K N -0.212 120.117 120.400 -0.118 0.000 2.097 107 K HA -0.012 4.318 4.320 0.017 0.000 0.206 107 K C 1.744 178.253 176.600 -0.151 0.000 1.049 107 K CA 1.058 57.266 56.287 -0.132 0.000 0.933 107 K CB -0.148 32.259 32.500 -0.155 0.000 0.717 107 K HN 0.196 nan 8.250 nan 0.000 0.442 108 L N 0.253 121.372 121.223 -0.173 0.000 2.478 108 L HA 0.032 4.382 4.340 0.017 0.000 0.223 108 L C 1.925 178.698 176.870 -0.162 0.000 1.140 108 L CA 0.255 55.018 54.840 -0.128 0.000 0.842 108 L CB -0.230 41.773 42.059 -0.093 0.000 0.953 108 L HN 0.158 nan 8.230 nan 0.000 0.452 109 I N 0.546 120.934 120.570 -0.303 0.000 2.163 109 I HA -0.161 4.020 4.170 0.017 0.000 0.240 109 I C -0.266 175.565 176.117 -0.478 0.000 1.081 109 I CA 1.320 62.234 61.300 -0.643 0.000 1.353 109 I CB -1.303 36.163 38.000 -0.890 0.000 1.054 109 I HN 0.173 nan 8.210 nan 0.000 0.407 110 P HA -0.121 nan 4.420 nan 0.000 0.218 110 P C 1.841 179.100 177.300 -0.069 0.000 1.149 110 P CA 1.444 64.447 63.100 -0.163 0.000 0.817 110 P CB 0.010 31.643 31.700 -0.113 0.000 0.785 111 I N -1.253 119.296 120.570 -0.034 0.000 2.315 111 I HA -0.208 3.972 4.170 0.017 0.000 0.248 111 I C 2.028 178.207 176.117 0.104 0.000 1.117 111 I CA 1.366 62.733 61.300 0.112 0.000 1.404 111 I CB -0.500 37.571 38.000 0.119 0.000 1.071 111 I HN -0.047 nan 8.210 nan 0.000 0.419 112 S N 0.519 116.194 115.700 -0.042 0.000 2.383 112 S HA -0.094 4.386 4.470 0.017 0.000 0.227 112 S C 1.954 176.366 174.600 -0.313 0.000 1.026 112 S CA 1.029 59.092 58.200 -0.228 0.000 0.981 112 S CB -0.197 62.790 63.200 -0.355 0.000 0.818 112 S HN 0.395 nan 8.310 nan 0.000 0.472 113 R N 0.485 120.893 120.500 -0.152 0.000 2.280 113 R HA 0.080 4.430 4.340 0.017 0.000 0.207 113 R C 1.536 177.793 176.300 -0.071 0.000 1.043 113 R CA 0.579 56.618 56.100 -0.103 0.000 1.006 113 R CB -0.258 30.021 30.300 -0.035 0.000 0.885 113 R HN 0.489 nan 8.270 nan 0.000 0.467 114 G N 1.238 110.010 108.800 -0.045 0.000 2.136 114 G HA2 -0.272 3.699 3.960 0.017 0.000 0.242 114 G HA3 -0.272 3.699 3.960 0.017 0.000 0.242 114 G C 0.035 174.989 174.900 0.091 0.000 0.989 114 G CA 0.538 45.629 45.100 -0.015 0.000 0.682 114 G HN 0.344 nan 8.290 nan 0.000 0.522 115 D N -0.802 119.635 120.400 0.061 0.000 2.213 115 D HA 0.268 4.918 4.640 0.017 0.000 0.205 115 D C 1.192 177.531 176.300 0.065 0.000 0.961 115 D CA 1.021 55.048 54.000 0.046 0.000 0.853 115 D CB 0.489 41.290 40.800 0.001 0.000 0.967 115 D HN 0.403 nan 8.370 nan 0.000 0.496 116 V N 1.440 121.407 119.914 0.089 0.000 2.604 116 V HA 0.278 4.408 4.120 0.017 0.000 0.305 116 V C 0.003 176.144 176.094 0.077 0.000 1.043 116 V CA -0.962 61.373 62.300 0.058 0.000 0.888 116 V CB 2.226 34.055 31.823 0.010 0.000 0.995 116 V HN 0.001 nan 8.190 nan 0.000 0.429 117 L N 7.074 128.283 121.223 -0.023 0.000 2.456 117 L HA 0.305 4.655 4.340 0.017 0.000 0.272 117 L C -1.800 174.949 176.870 -0.202 0.000 1.189 117 L CA -1.090 53.629 54.840 -0.203 0.000 0.846 117 L CB 0.794 42.757 42.059 -0.160 0.000 1.111 117 L HN 0.472 nan 8.230 nan 0.000 0.475 118 P HA 0.080 nan 4.420 nan 0.000 0.278 118 P C -1.241 176.002 177.300 -0.095 0.000 1.258 118 P CA -0.575 62.440 63.100 -0.143 0.000 0.811 118 P CB 1.033 32.677 31.700 -0.093 0.000 1.063 119 D N 1.266 121.648 120.400 -0.031 0.000 2.325 119 D HA 0.061 4.711 4.640 0.017 0.000 0.251 119 D C 1.034 177.363 176.300 0.048 0.000 1.196 119 D CA -0.240 53.751 54.000 -0.015 0.000 0.866 119 D CB 0.574 41.365 40.800 -0.016 0.000 1.101 119 D HN 0.082 nan 8.370 nan 0.000 0.476 120 R N 1.585 122.091 120.500 0.010 0.000 2.285 120 R HA -0.070 4.281 4.340 0.017 0.000 0.213 120 R C 1.722 178.075 176.300 0.088 0.000 1.068 120 R CA 0.952 57.058 56.100 0.009 0.000 1.004 120 R CB -0.069 30.159 30.300 -0.119 0.000 0.873 120 R HN 0.375 nan 8.270 nan 0.000 0.467 121 S N -1.333 114.408 115.700 0.068 0.000 2.577 121 S HA 0.226 4.706 4.470 0.017 0.000 0.219 121 S C 0.458 175.092 174.600 0.057 0.000 0.962 121 S CA -0.370 57.863 58.200 0.056 0.000 0.921 121 S CB 0.100 63.305 63.200 0.008 0.000 0.789 121 S HN 0.113 nan 8.310 nan 0.000 0.497 122 I N 1.970 122.590 120.570 0.083 0.000 2.437 122 I HA 0.339 4.520 4.170 0.017 0.000 0.279 122 I C -2.133 173.921 176.117 -0.105 0.000 1.028 122 I CA -2.565 58.721 61.300 -0.024 0.000 1.142 122 I CB 2.174 40.147 38.000 -0.046 0.000 1.266 122 I HN -0.085 nan 8.210 nan 0.000 0.461 123 P HA -0.252 nan 4.420 nan 0.000 0.214 123 P C 1.860 178.808 177.300 -0.586 0.000 1.172 123 P CA 1.177 63.877 63.100 -0.667 0.000 0.925 123 P CB 0.349 31.733 31.700 -0.526 0.000 0.793 124 V N -0.077 119.641 119.914 -0.328 0.000 2.370 124 V HA -0.323 3.808 4.120 0.017 0.000 0.252 124 V C 2.134 178.205 176.094 -0.038 0.000 1.068 124 V CA 2.097 64.386 62.300 -0.018 0.000 1.061 124 V CB -0.922 30.957 31.823 0.094 0.000 0.656 124 V HN 0.141 nan 8.190 nan 0.000 0.455 125 E N -0.899 119.241 120.200 -0.100 0.000 2.047 125 E HA -0.213 4.147 4.350 0.017 0.000 0.191 125 E C 2.107 178.760 176.600 0.087 0.000 0.987 125 E CA 1.817 58.206 56.400 -0.019 0.000 0.799 125 E CB -0.321 29.363 29.700 -0.027 0.000 0.752 125 E HN 0.996 nan 8.360 nan 0.000 0.449 126 Y N -0.305 120.026 120.300 0.051 0.000 2.395 126 Y HA 0.084 4.645 4.550 0.019 0.000 0.293 126 Y C 1.785 177.778 175.900 0.155 0.000 1.123 126 Y CA 0.374 58.523 58.100 0.082 0.000 1.227 126 Y CB -0.544 37.925 38.460 0.015 0.000 1.012 126 Y HN -0.079 nan 8.280 nan 0.000 0.552 127 I N 0.266 120.760 120.570 -0.127 0.000 2.226 127 I HA -0.245 3.935 4.170 0.017 0.000 0.245 127 I C 2.160 178.387 176.117 0.184 0.000 1.100 127 I CA 0.924 62.242 61.300 0.030 0.000 1.374 127 I CB -0.342 37.623 38.000 -0.058 0.000 1.057 127 I HN 0.223 nan 8.210 nan 0.000 0.413 128 I N 0.183 120.884 120.570 0.218 0.000 2.202 128 I HA -0.315 3.865 4.170 0.017 0.000 0.242 128 I C 2.584 178.932 176.117 0.386 0.000 1.091 128 I CA 1.819 63.305 61.300 0.309 0.000 1.368 128 I CB -1.229 36.948 38.000 0.294 0.000 1.058 128 I HN 0.247 nan 8.210 nan 0.000 0.410 129 Y N 2.391 122.825 120.300 0.223 0.000 2.053 129 Y HA -0.326 4.232 4.550 0.014 0.000 0.277 129 Y C 2.352 178.378 175.900 0.210 0.000 1.159 129 Y CA 2.193 60.419 58.100 0.211 0.000 1.125 129 Y CB -0.309 38.246 38.460 0.158 0.000 0.969 129 Y HN 0.222 nan 8.280 nan 0.000 0.492 130 D N 0.064 120.697 120.400 0.389 0.000 2.182 130 D HA -0.180 4.471 4.640 0.017 0.000 0.201 130 D C 2.109 178.463 176.300 0.089 0.000 0.986 130 D CA 1.314 55.456 54.000 0.236 0.000 0.847 130 D CB -0.552 40.413 40.800 0.275 0.000 0.942 130 D HN 0.403 nan 8.370 nan 0.000 0.467 131 L N -0.684 120.581 121.223 0.070 0.000 1.994 131 L HA -0.104 4.246 4.340 0.017 0.000 0.208 131 L C 1.936 178.700 176.870 -0.177 0.000 1.071 131 L CA 1.670 56.466 54.840 -0.073 0.000 0.745 131 L CB -0.700 41.276 42.059 -0.138 0.000 0.892 131 L HN 0.070 nan 8.230 nan 0.000 0.431 132 W N 0.035 121.283 121.300 -0.086 0.000 2.381 132 W HA -0.101 4.569 4.660 0.016 0.000 0.301 132 W C 2.587 179.004 176.519 -0.170 0.000 1.205 132 W CA 1.000 58.255 57.345 -0.150 0.000 1.285 132 W CB -0.253 29.127 29.460 -0.133 0.000 1.133 132 W HN 0.105 nan 8.180 nan 0.000 0.521 133 E N 0.246 120.438 120.200 -0.012 0.000 2.097 133 E HA -0.228 4.132 4.350 0.017 0.000 0.196 133 E C 2.241 178.837 176.600 -0.006 0.000 1.000 133 E CA 2.030 58.380 56.400 -0.082 0.000 0.804 133 E CB -0.831 28.753 29.700 -0.192 0.000 0.740 133 E HN 0.361 nan 8.360 nan 0.000 0.454 134 S N 0.217 115.928 115.700 0.019 0.000 2.383 134 S HA -0.104 4.377 4.470 0.017 0.000 0.227 134 S C 2.154 176.760 174.600 0.009 0.000 1.026 134 S CA 0.937 59.193 58.200 0.093 0.000 0.981 134 S CB -0.277 63.037 63.200 0.191 0.000 0.818 134 S HN 0.142 nan 8.310 nan 0.000 0.472 135 M N 1.068 120.552 119.600 -0.194 0.000 2.099 135 M HA 0.021 4.511 4.480 0.017 0.000 0.262 135 M C 2.693 178.897 176.300 -0.160 0.000 1.067 135 M CA 1.374 56.397 55.300 -0.462 0.000 1.124 135 M CB -0.429 31.783 32.600 -0.646 0.000 1.353 135 M HN 0.277 nan 8.290 nan 0.000 0.410 136 R N 0.202 120.675 120.500 -0.045 0.000 2.200 136 R HA -0.087 4.263 4.340 0.017 0.000 0.234 136 R C 2.244 178.555 176.300 0.018 0.000 1.127 136 R CA 1.222 57.331 56.100 0.015 0.000 0.989 136 R CB -0.413 29.905 30.300 0.030 0.000 0.869 136 R HN 0.390 nan 8.270 nan 0.000 0.459 137 A N 0.026 122.863 122.820 0.028 0.000 1.872 137 A HA -0.193 4.137 4.320 0.017 0.000 0.214 137 A C 1.870 179.496 177.584 0.070 0.000 1.187 137 A CA 1.461 53.531 52.037 0.055 0.000 0.614 137 A CB -0.616 18.437 19.000 0.088 0.000 0.826 137 A HN 0.366 nan 8.150 nan 0.000 0.442 138 H N -1.280 117.783 119.070 -0.012 0.000 2.423 138 H HA -0.022 4.543 4.556 0.015 0.000 0.297 138 H C -0.284 175.018 175.328 -0.043 0.000 1.075 138 H CA 1.681 57.729 56.048 0.001 0.000 1.342 138 H CB 0.270 30.027 29.762 -0.009 0.000 1.395 138 H HN 0.375 nan 8.280 nan 0.000 0.530 139 D N -1.254 119.167 120.400 0.035 0.000 2.881 139 D HA 0.024 4.675 4.640 0.017 0.000 0.238 139 D C 0.782 177.108 176.300 0.044 0.000 1.368 139 D CA -0.201 53.797 54.000 -0.004 0.000 0.871 139 D CB -0.037 40.751 40.800 -0.020 0.000 1.516 139 D HN 0.153 nan 8.370 nan 0.000 0.544 140 R N 1.597 122.109 120.500 0.019 0.000 2.134 140 R HA -0.246 4.105 4.340 0.017 0.000 0.248 140 R C 1.540 177.859 176.300 0.031 0.000 1.143 140 R CA 2.583 58.697 56.100 0.024 0.000 0.957 140 R CB -0.148 30.157 30.300 0.007 0.000 0.867 140 R HN 0.312 nan 8.270 nan 0.000 0.441 141 E N -0.152 120.059 120.200 0.018 0.000 2.017 141 E HA -0.145 4.215 4.350 0.017 0.000 0.193 141 E C 1.992 178.617 176.600 0.042 0.000 0.997 141 E CA 2.231 58.640 56.400 0.015 0.000 0.804 141 E CB -0.226 29.471 29.700 -0.005 0.000 0.757 141 E HN 0.444 nan 8.360 nan 0.000 0.448 142 M N -0.352 119.291 119.600 0.071 0.000 2.229 142 M HA -0.072 4.418 4.480 0.017 0.000 0.264 142 M C 2.302 178.760 176.300 0.264 0.000 1.063 142 M CA 1.263 56.656 55.300 0.155 0.000 1.114 142 M CB -0.345 32.323 32.600 0.113 0.000 1.387 142 M HN 0.227 nan 8.290 nan 0.000 0.420 143 A N 0.815 123.783 122.820 0.247 0.000 1.865 143 A HA -0.203 4.127 4.320 0.017 0.000 0.217 143 A C 1.712 179.352 177.584 0.093 0.000 1.191 143 A CA 2.122 54.216 52.037 0.095 0.000 0.623 143 A CB -0.809 18.234 19.000 0.071 0.000 0.826 143 A HN 0.367 nan 8.150 nan 0.000 0.444 144 D N -0.835 119.599 120.400 0.058 0.000 2.218 144 D HA -0.118 4.533 4.640 0.017 0.000 0.204 144 D C 1.828 178.103 176.300 -0.041 0.000 0.976 144 D CA 1.442 55.438 54.000 -0.007 0.000 0.853 144 D CB -0.237 40.554 40.800 -0.015 0.000 0.939 144 D HN 0.549 nan 8.370 nan 0.000 0.481 145 E N 0.712 120.911 120.200 -0.002 0.000 2.153 145 E HA -0.103 4.258 4.350 0.017 0.000 0.194 145 E C 1.761 178.332 176.600 -0.049 0.000 0.988 145 E CA 0.561 56.950 56.400 -0.019 0.000 0.811 145 E CB -0.192 29.518 29.700 0.016 0.000 0.746 145 E HN 0.529 nan 8.360 nan 0.000 0.466 146 I N -2.454 118.091 120.570 -0.042 0.000 3.891 146 I HA 0.181 4.362 4.170 0.017 0.000 0.331 146 I C 1.184 177.232 176.117 -0.115 0.000 1.406 146 I CA -0.166 61.094 61.300 -0.068 0.000 1.139 146 I CB -0.004 37.931 38.000 -0.109 0.000 1.056 146 I HN -0.031 nan 8.210 nan 0.000 0.399 147 L N 0.690 121.726 121.223 -0.311 0.000 1.988 147 L HA -0.111 4.239 4.340 0.017 0.000 0.207 147 L C 2.627 178.847 176.870 -1.084 0.000 1.071 147 L CA 1.492 55.790 54.840 -0.902 0.000 0.744 147 L CB -0.334 41.260 42.059 -0.774 0.000 0.893 147 L HN 0.265 nan 8.230 nan 0.000 0.433 148 E N -0.147 119.729 120.200 -0.539 0.000 2.085 148 E HA -0.169 4.192 4.350 0.017 0.000 0.194 148 E C -0.548 175.948 176.600 -0.173 0.000 0.994 148 E CA 1.473 57.701 56.400 -0.286 0.000 0.801 148 E CB -1.117 28.515 29.700 -0.113 0.000 0.743 148 E HN 0.283 nan 8.360 nan 0.000 0.453 149 P HA -0.134 nan 4.420 nan 0.000 0.216 149 P C 1.300 178.598 177.300 -0.002 0.000 1.150 149 P CA 0.983 64.052 63.100 -0.052 0.000 0.837 149 P CB 0.125 31.790 31.700 -0.058 0.000 0.786 150 V N -1.447 118.424 119.914 -0.071 0.000 2.379 150 V HA -0.186 3.945 4.120 0.017 0.000 0.245 150 V C 2.079 178.323 176.094 0.250 0.000 1.044 150 V CA 1.586 63.935 62.300 0.082 0.000 1.036 150 V CB -1.259 30.646 31.823 0.137 0.000 0.664 150 V HN -0.030 nan 8.190 nan 0.000 0.453 151 F N -0.457 119.515 119.950 0.037 0.000 2.234 151 F HA -0.063 4.474 4.527 0.016 0.000 0.299 151 F C 2.184 178.000 175.800 0.026 0.000 1.087 151 F CA 0.541 58.544 58.000 0.004 0.000 1.340 151 F CB -1.137 37.825 39.000 -0.062 0.000 1.031 151 F HN 0.065 nan 8.300 nan 0.000 0.500 152 L N -1.403 119.950 121.223 0.217 0.000 2.046 152 L HA -0.257 4.093 4.340 0.017 0.000 0.208 152 L C 2.521 179.470 176.870 0.132 0.000 1.077 152 L CA 1.333 56.254 54.840 0.135 0.000 0.747 152 L CB -0.512 41.604 42.059 0.095 0.000 0.896 152 L HN 0.108 nan 8.230 nan 0.000 0.432 153 F N 0.357 120.334 119.950 0.045 0.000 2.113 153 F HA -0.234 4.304 4.527 0.017 0.000 0.297 153 F C 2.400 178.225 175.800 0.042 0.000 1.103 153 F CA 1.538 59.552 58.000 0.023 0.000 1.248 153 F CB -0.167 38.831 39.000 -0.003 0.000 0.999 153 F HN -0.040 nan 8.300 nan 0.000 0.475 154 M N -0.102 119.520 119.600 0.037 0.000 2.117 154 M HA -0.196 4.294 4.480 0.017 0.000 0.262 154 M C 2.189 178.432 176.300 -0.095 0.000 1.065 154 M CA 1.765 57.042 55.300 -0.037 0.000 1.114 154 M CB -0.457 32.235 32.600 0.154 0.000 1.361 154 M HN 0.022 nan 8.290 nan 0.000 0.408 155 R N -0.053 120.427 120.500 -0.034 0.000 2.189 155 R HA 0.026 4.376 4.340 0.017 0.000 0.218 155 R C 2.171 178.433 176.300 -0.064 0.000 1.074 155 R CA 1.006 57.087 56.100 -0.031 0.000 0.991 155 R CB -0.275 30.027 30.300 0.003 0.000 0.883 155 R HN 0.355 nan 8.270 nan 0.000 0.457 156 A N 0.724 123.464 122.820 -0.133 0.000 2.072 156 A HA -0.098 4.233 4.320 0.017 0.000 0.216 156 A C 1.776 179.247 177.584 -0.188 0.000 1.156 156 A CA 0.544 52.498 52.037 -0.138 0.000 0.701 156 A CB -0.051 18.860 19.000 -0.149 0.000 0.816 156 A HN 0.261 nan 8.150 nan 0.000 0.458 157 Q N -0.324 119.291 119.800 -0.309 0.000 2.368 157 Q HA -0.127 4.224 4.340 0.017 0.000 0.210 157 Q C 1.744 177.677 176.000 -0.112 0.000 0.982 157 Q CA 1.694 57.339 55.803 -0.264 0.000 0.884 157 Q CB -0.214 28.352 28.738 -0.287 0.000 0.933 157 Q HN 0.866 nan 8.270 nan 0.000 0.460 158 T N -3.181 111.340 114.554 -0.054 0.000 2.959 158 T HA 0.016 4.377 4.350 0.017 0.000 0.254 158 T C 0.201 174.972 174.700 0.118 0.000 1.003 158 T CA 0.014 62.127 62.100 0.021 0.000 0.950 158 T CB 0.021 68.910 68.868 0.035 0.000 1.090 158 T HN 0.197 nan 8.240 nan 0.000 0.503 159 D N 1.463 121.910 120.400 0.079 0.000 2.360 159 D HA 0.312 4.962 4.640 0.017 0.000 0.242 159 D C -0.014 176.368 176.300 0.137 0.000 1.184 159 D CA -0.641 53.420 54.000 0.102 0.000 0.930 159 D CB 0.622 41.456 40.800 0.055 0.000 1.161 159 D HN 0.250 nan 8.370 nan 0.000 0.447 160 R N -0.845 119.716 120.500 0.101 0.000 2.486 160 R HA 0.511 4.861 4.340 0.017 0.000 0.286 160 R C -0.365 175.974 176.300 0.064 0.000 0.999 160 R CA -0.793 55.361 56.100 0.090 0.000 0.993 160 R CB 1.259 31.551 30.300 -0.014 0.000 1.084 160 R HN 0.668 nan 8.270 nan 0.000 0.487 161 T N -0.285 114.310 114.554 0.068 0.000 3.029 161 T HA 0.178 4.538 4.350 0.017 0.000 0.346 161 T C 0.332 175.038 174.700 0.009 0.000 1.211 161 T CA -0.922 61.207 62.100 0.049 0.000 1.009 161 T CB 0.509 69.418 68.868 0.069 0.000 1.084 161 T HN 0.446 nan 8.240 nan 0.000 0.536 162 R N 2.677 123.174 120.500 -0.004 0.000 2.481 162 R HA 0.183 4.534 4.340 0.017 0.000 0.291 162 R C 0.012 176.294 176.300 -0.030 0.000 0.934 162 R CA 0.175 56.265 56.100 -0.017 0.000 1.116 162 R CB -0.104 30.186 30.300 -0.018 0.000 0.895 162 R HN 0.818 nan 8.270 nan 0.000 0.410 163 A N 6.019 128.828 122.820 -0.019 0.000 2.328 163 A HA 0.424 4.754 4.320 0.017 0.000 0.284 163 A C -0.144 177.428 177.584 -0.020 0.000 1.160 163 A CA -0.536 51.489 52.037 -0.020 0.000 0.818 163 A CB 0.467 19.467 19.000 -0.001 0.000 1.087 163 A HN 0.938 nan 8.150 nan 0.000 0.504 164 R N 1.895 122.379 120.500 -0.027 0.000 2.764 164 R HA 0.691 5.041 4.340 0.017 0.000 0.270 164 R C -3.160 173.133 176.300 -0.011 0.000 1.014 164 R CA -1.613 54.477 56.100 -0.018 0.000 0.904 164 R CB 0.064 30.350 30.300 -0.022 0.000 1.236 164 R HN 0.379 nan 8.270 nan 0.000 0.466 165 P HA 0.102 nan 4.420 nan 0.000 0.264 165 P C -1.167 176.138 177.300 0.008 0.000 1.193 165 P CA 0.022 63.123 63.100 0.003 0.000 0.763 165 P CB 0.453 32.156 31.700 0.005 0.000 0.810 166 M N 2.214 121.824 119.600 0.017 0.000 2.238 166 M HA 0.502 4.992 4.480 0.017 0.000 0.278 166 M C -0.026 176.304 176.300 0.050 0.000 1.040 166 M CA -0.295 55.029 55.300 0.038 0.000 0.969 166 M CB 1.891 34.521 32.600 0.051 0.000 1.694 166 M HN 0.501 nan 8.290 nan 0.000 0.472 167 G N 2.575 111.411 108.800 0.059 0.000 2.563 167 G HA2 0.343 4.314 3.960 0.017 0.000 0.283 167 G HA3 0.343 4.314 3.960 0.017 0.000 0.283 167 G C 0.513 175.475 174.900 0.103 0.000 1.309 167 G CA -0.675 44.460 45.100 0.059 0.000 1.022 167 G HN 0.858 nan 8.290 nan 0.000 0.501 168 L N -0.065 121.214 121.223 0.094 0.000 2.017 168 L HA -0.045 4.305 4.340 0.017 0.000 0.208 168 L C 2.982 179.972 176.870 0.199 0.000 1.073 168 L CA 1.893 56.820 54.840 0.146 0.000 0.745 168 L CB -0.654 41.470 42.059 0.107 0.000 0.894 168 L HN 0.705 nan 8.230 nan 0.000 0.432 169 G N -0.866 108.020 108.800 0.144 0.000 2.491 169 G HA2 -0.276 3.694 3.960 0.017 0.000 0.218 169 G HA3 -0.276 3.694 3.960 0.017 0.000 0.218 169 G C 1.458 176.437 174.900 0.132 0.000 1.180 169 G CA 0.770 45.950 45.100 0.134 0.000 0.774 169 G HN 0.543 nan 8.290 nan 0.000 0.562 170 G N -0.289 108.585 108.800 0.123 0.000 2.418 170 G HA2 -0.266 3.704 3.960 0.017 0.000 0.217 170 G HA3 -0.266 3.704 3.960 0.017 0.000 0.217 170 G C 1.655 176.643 174.900 0.146 0.000 1.158 170 G CA 1.171 46.338 45.100 0.112 0.000 0.771 170 G HN 0.479 nan 8.290 nan 0.000 0.545 171 Y N 1.086 121.432 120.300 0.076 0.000 2.145 171 Y HA -0.060 4.501 4.550 0.017 0.000 0.286 171 Y C 2.609 178.605 175.900 0.160 0.000 1.145 171 Y CA 1.494 59.658 58.100 0.106 0.000 1.148 171 Y CB -0.207 38.300 38.460 0.078 0.000 0.981 171 Y HN 0.106 nan 8.280 nan 0.000 0.507 172 L N 0.214 121.528 121.223 0.152 0.000 2.046 172 L HA -0.201 4.149 4.340 0.017 0.000 0.208 172 L C 2.651 179.496 176.870 -0.041 0.000 1.077 172 L CA 1.690 56.559 54.840 0.048 0.000 0.747 172 L CB -0.660 41.506 42.059 0.178 0.000 0.896 172 L HN 0.301 nan 8.230 nan 0.000 0.432 173 E N 0.045 120.259 120.200 0.023 0.000 2.106 173 E HA -0.274 4.087 4.350 0.017 0.000 0.192 173 E C 2.124 178.725 176.600 0.001 0.000 0.984 173 E CA 1.441 57.849 56.400 0.013 0.000 0.806 173 E CB -0.169 29.560 29.700 0.049 0.000 0.750 173 E HN 0.552 nan 8.360 nan 0.000 0.458 174 Y N 1.112 121.337 120.300 -0.126 0.000 2.200 174 Y HA -0.135 4.425 4.550 0.018 0.000 0.290 174 Y C 2.199 177.988 175.900 -0.184 0.000 1.137 174 Y CA 1.597 59.614 58.100 -0.138 0.000 1.163 174 Y CB 0.034 38.407 38.460 -0.145 0.000 0.988 174 Y HN -0.079 nan 8.280 nan 0.000 0.518 175 R N 1.045 121.376 120.500 -0.282 0.000 2.148 175 R HA -0.121 4.229 4.340 0.017 0.000 0.227 175 R C 1.904 178.057 176.300 -0.245 0.000 1.103 175 R CA 1.385 57.284 56.100 -0.336 0.000 0.983 175 R CB -0.575 29.530 30.300 -0.326 0.000 0.874 175 R HN 0.609 nan 8.270 nan 0.000 0.451 176 E N 0.221 120.305 120.200 -0.193 0.000 2.204 176 E HA -0.154 4.206 4.350 0.017 0.000 0.195 176 E C 0.986 177.506 176.600 -0.133 0.000 0.990 176 E CA 0.907 57.220 56.400 -0.146 0.000 0.821 176 E CB 0.006 29.641 29.700 -0.108 0.000 0.750 176 E HN 0.206 nan 8.360 nan 0.000 0.477 177 R N 0.911 121.303 120.500 -0.180 0.000 2.515 177 R HA 0.091 4.441 4.340 0.017 0.000 0.294 177 R C -0.481 175.701 176.300 -0.196 0.000 1.021 177 R CA -0.158 55.846 56.100 -0.160 0.000 1.081 177 R CB 0.141 30.353 30.300 -0.147 0.000 1.263 177 R HN 0.011 nan 8.270 nan 0.000 0.557 178 D N 0.640 120.916 120.400 -0.207 0.000 2.426 178 D HA -0.065 4.586 4.640 0.017 0.000 0.261 178 D C 1.651 177.917 176.300 -0.057 0.000 1.245 178 D CA -0.036 53.865 54.000 -0.165 0.000 0.917 178 D CB 1.065 41.794 40.800 -0.118 0.000 1.123 178 D HN 0.039 nan 8.370 nan 0.000 0.508 179 V N 2.513 122.416 119.914 -0.018 0.000 2.568 179 V HA -0.092 4.038 4.120 0.017 0.000 0.253 179 V C 2.001 178.176 176.094 0.136 0.000 1.072 179 V CA 1.816 64.156 62.300 0.068 0.000 1.084 179 V CB -1.076 30.809 31.823 0.104 0.000 0.676 179 V HN 0.594 nan 8.190 nan 0.000 0.469 180 G N 0.437 109.337 108.800 0.167 0.000 2.414 180 G HA2 -0.169 3.802 3.960 0.017 0.000 0.215 180 G HA3 -0.169 3.802 3.960 0.017 0.000 0.215 180 G C 1.592 176.452 174.900 -0.066 0.000 1.188 180 G CA 0.816 45.956 45.100 0.067 0.000 0.783 180 G HN 0.463 nan 8.290 nan 0.000 0.537 181 K N 0.841 121.231 120.400 -0.017 0.000 2.097 181 K HA -0.029 4.302 4.320 0.017 0.000 0.206 181 K C 2.242 178.845 176.600 0.005 0.000 1.049 181 K CA 1.009 57.291 56.287 -0.008 0.000 0.933 181 K CB -0.457 32.045 32.500 0.003 0.000 0.717 181 K HN 0.480 nan 8.250 nan 0.000 0.442 182 E N 0.656 120.858 120.200 0.003 0.000 2.051 182 E HA -0.183 4.177 4.350 0.017 0.000 0.192 182 E C 1.925 178.529 176.600 0.006 0.000 0.991 182 E CA 0.871 57.281 56.400 0.016 0.000 0.799 182 E CB -0.161 29.546 29.700 0.011 0.000 0.748 182 E HN 0.059 nan 8.360 nan 0.000 0.449 183 L N 1.092 122.294 121.223 -0.036 0.000 2.012 183 L HA -0.199 4.151 4.340 0.017 0.000 0.210 183 L C 1.978 178.815 176.870 -0.055 0.000 1.073 183 L CA 1.622 56.407 54.840 -0.091 0.000 0.748 183 L CB -0.485 41.421 42.059 -0.255 0.000 0.891 183 L HN 0.154 nan 8.230 nan 0.000 0.431 184 L N -0.520 120.688 121.223 -0.025 0.000 2.012 184 L HA -0.254 4.097 4.340 0.017 0.000 0.210 184 L C 2.710 179.715 176.870 0.225 0.000 1.073 184 L CA 1.484 56.411 54.840 0.145 0.000 0.748 184 L CB -1.079 41.032 42.059 0.087 0.000 0.891 184 L HN 0.453 nan 8.230 nan 0.000 0.431 185 A N -0.051 122.860 122.820 0.152 0.000 1.877 185 A HA -0.192 4.138 4.320 0.017 0.000 0.216 185 A C 2.519 180.203 177.584 0.166 0.000 1.186 185 A CA 1.889 54.046 52.037 0.200 0.000 0.620 185 A CB -0.786 18.345 19.000 0.218 0.000 0.822 185 A HN 0.427 nan 8.150 nan 0.000 0.443 186 A N -0.809 122.057 122.820 0.076 0.000 1.933 186 A HA -0.028 4.302 4.320 0.017 0.000 0.218 186 A C 2.128 179.699 177.584 -0.022 0.000 1.175 186 A CA 1.762 53.812 52.037 0.023 0.000 0.628 186 A CB -0.559 18.433 19.000 -0.012 0.000 0.814 186 A HN 0.672 nan 8.150 nan 0.000 0.444 187 L N -0.864 120.303 121.223 -0.094 0.000 2.093 187 L HA -0.043 4.307 4.340 0.017 0.000 0.208 187 L C 2.414 179.026 176.870 -0.430 0.000 1.085 187 L CA 2.217 56.913 54.840 -0.239 0.000 0.755 187 L CB -0.471 41.421 42.059 -0.278 0.000 0.904 187 L HN 0.530 nan 8.230 nan 0.000 0.435 188 M N -1.090 118.230 119.600 -0.467 0.000 2.117 188 M HA -0.243 4.248 4.480 0.017 0.000 0.262 188 M C 2.406 178.634 176.300 -0.120 0.000 1.065 188 M CA 1.684 56.720 55.300 -0.441 0.000 1.114 188 M CB -0.151 32.461 32.600 0.020 0.000 1.361 188 M HN 0.215 nan 8.290 nan 0.000 0.408 189 R N -0.648 119.868 120.500 0.026 0.000 2.073 189 R HA -0.189 4.162 4.340 0.017 0.000 0.234 189 R C 2.141 178.435 176.300 -0.010 0.000 1.134 189 R CA 2.063 58.193 56.100 0.050 0.000 0.952 189 R CB -0.832 29.487 30.300 0.033 0.000 0.850 189 R HN 0.447 nan 8.270 nan 0.000 0.433 190 F N 1.539 121.407 119.950 -0.137 0.000 2.126 190 F HA -0.207 4.329 4.527 0.015 0.000 0.299 190 F C 2.145 177.858 175.800 -0.145 0.000 1.096 190 F CA 1.628 59.540 58.000 -0.147 0.000 1.255 190 F CB -0.087 38.799 39.000 -0.191 0.000 0.997 190 F HN -0.128 nan 8.300 nan 0.000 0.479 191 S N 0.113 115.754 115.700 -0.099 0.000 2.428 191 S HA -0.070 4.410 4.470 0.017 0.000 0.230 191 S C 1.719 176.236 174.600 -0.140 0.000 1.014 191 S CA 1.235 59.346 58.200 -0.149 0.000 0.957 191 S CB -0.234 62.858 63.200 -0.179 0.000 0.784 191 S HN 0.422 nan 8.310 nan 0.000 0.499 192 M N 0.268 119.802 119.600 -0.112 0.000 2.428 192 M HA 0.216 4.706 4.480 0.017 0.000 0.239 192 M C 1.327 177.581 176.300 -0.077 0.000 1.121 192 M CA 0.164 55.432 55.300 -0.053 0.000 1.019 192 M CB 0.373 32.974 32.600 0.002 0.000 1.485 192 M HN 0.407 nan 8.290 nan 0.000 0.484 193 G N 1.766 110.472 108.800 -0.158 0.000 2.168 193 G HA2 -0.255 3.715 3.960 0.017 0.000 0.257 193 G HA3 -0.255 3.715 3.960 0.017 0.000 0.257 193 G C -0.033 174.809 174.900 -0.095 0.000 0.997 193 G CA -0.111 44.894 45.100 -0.157 0.000 0.708 193 G HN 0.450 nan 8.290 nan 0.000 0.520 194 L N 0.351 121.535 121.223 -0.065 0.000 2.342 194 L HA 0.329 4.679 4.340 0.017 0.000 0.285 194 L C 0.703 177.536 176.870 -0.061 0.000 1.095 194 L CA -0.112 54.704 54.840 -0.040 0.000 0.843 194 L CB 0.737 42.799 42.059 0.005 0.000 1.201 194 L HN 0.047 nan 8.230 nan 0.000 0.445 195 K N 4.334 124.698 120.400 -0.061 0.000 2.244 195 K HA 0.377 4.708 4.320 0.017 0.000 0.263 195 K C -0.868 175.691 176.600 -0.070 0.000 1.103 195 K CA -0.700 55.550 56.287 -0.061 0.000 0.966 195 K CB 0.767 33.236 32.500 -0.051 0.000 1.429 195 K HN 0.287 nan 8.250 nan 0.000 0.434 196 L N 2.116 123.280 121.223 -0.098 0.000 2.334 196 L HA 0.202 4.552 4.340 0.017 0.000 0.277 196 L C 0.793 177.609 176.870 -0.089 0.000 1.075 196 L CA 0.010 54.783 54.840 -0.112 0.000 0.804 196 L CB 1.294 43.237 42.059 -0.193 0.000 1.174 196 L HN 0.559 nan 8.230 nan 0.000 0.438 197 S N 2.870 118.528 115.700 -0.071 0.000 2.614 197 S HA 0.399 4.880 4.470 0.017 0.000 0.265 197 S C -1.904 172.661 174.600 -0.059 0.000 1.303 197 S CA -0.950 57.218 58.200 -0.055 0.000 1.000 197 S CB 0.704 63.879 63.200 -0.041 0.000 0.935 197 S HN 0.507 nan 8.310 nan 0.000 0.551 198 P HA -0.092 nan 4.420 nan 0.000 0.216 198 P C 1.800 179.077 177.300 -0.039 0.000 1.150 198 P CA 1.389 64.463 63.100 -0.043 0.000 0.837 198 P CB -0.112 31.569 31.700 -0.032 0.000 0.786 199 S N -0.601 115.079 115.700 -0.033 0.000 2.370 199 S HA -0.224 4.257 4.470 0.017 0.000 0.226 199 S C 1.857 176.439 174.600 -0.031 0.000 1.033 199 S CA 1.494 59.678 58.200 -0.026 0.000 1.011 199 S CB -0.768 62.419 63.200 -0.021 0.000 0.852 199 S HN 0.165 nan 8.310 nan 0.000 0.457 200 E N 0.433 120.608 120.200 -0.043 0.000 2.077 200 E HA -0.080 4.280 4.350 0.017 0.000 0.193 200 E C 2.139 178.699 176.600 -0.066 0.000 0.989 200 E CA 1.319 57.688 56.400 -0.051 0.000 0.800 200 E CB -0.221 29.439 29.700 -0.067 0.000 0.746 200 E HN 0.502 nan 8.360 nan 0.000 0.452 201 L N 0.648 121.819 121.223 -0.086 0.000 2.056 201 L HA -0.198 4.153 4.340 0.017 0.000 0.207 201 L C 2.521 179.366 176.870 -0.041 0.000 1.078 201 L CA 1.115 55.899 54.840 -0.094 0.000 0.749 201 L CB -0.366 41.631 42.059 -0.102 0.000 0.901 201 L HN 0.130 nan 8.230 nan 0.000 0.433 202 Q N -0.314 119.468 119.800 -0.030 0.000 2.170 202 Q HA -0.217 4.134 4.340 0.017 0.000 0.203 202 Q C 2.306 178.305 176.000 -0.002 0.000 0.976 202 Q CA 1.247 57.042 55.803 -0.013 0.000 0.858 202 Q CB -0.064 28.666 28.738 -0.013 0.000 0.907 202 Q HN 0.355 nan 8.270 nan 0.000 0.433 203 R N -0.187 120.311 120.500 -0.005 0.000 2.148 203 R HA -0.030 4.321 4.340 0.017 0.000 0.223 203 R C 1.416 177.730 176.300 0.022 0.000 1.088 203 R CA 0.603 56.706 56.100 0.006 0.000 0.985 203 R CB 0.256 30.557 30.300 0.001 0.000 0.880 203 R HN 0.052 nan 8.270 nan 0.000 0.451 204 V N 0.956 120.889 119.914 0.032 0.000 3.170 204 V HA 0.110 4.240 4.120 0.017 0.000 0.354 204 V C 1.537 177.679 176.094 0.080 0.000 1.350 204 V CA 0.009 62.355 62.300 0.078 0.000 1.244 204 V CB -0.225 31.684 31.823 0.144 0.000 1.222 204 V HN 0.226 nan 8.190 nan 0.000 0.478 205 R N 0.249 120.776 120.500 0.045 0.000 2.070 205 R HA -0.147 4.203 4.340 0.017 0.000 0.233 205 R C 2.024 178.348 176.300 0.039 0.000 1.137 205 R CA 2.342 58.464 56.100 0.037 0.000 0.945 205 R CB 0.001 30.313 30.300 0.020 0.000 0.845 205 R HN 0.689 nan 8.270 nan 0.000 0.430 206 E N 0.134 120.356 120.200 0.038 0.000 2.110 206 E HA -0.193 4.168 4.350 0.017 0.000 0.193 206 E C 2.079 178.707 176.600 0.047 0.000 0.988 206 E CA 1.295 57.717 56.400 0.036 0.000 0.804 206 E CB -0.120 29.603 29.700 0.039 0.000 0.745 206 E HN 0.423 nan 8.360 nan 0.000 0.458 207 I N 1.576 122.187 120.570 0.069 0.000 2.315 207 I HA -0.238 3.942 4.170 0.017 0.000 0.248 207 I C 1.859 178.040 176.117 0.108 0.000 1.117 207 I CA 0.914 62.277 61.300 0.105 0.000 1.404 207 I CB -0.188 37.874 38.000 0.103 0.000 1.071 207 I HN 0.014 nan 8.210 nan 0.000 0.419 208 D N 1.077 121.537 120.400 0.100 0.000 2.097 208 D HA -0.122 4.528 4.640 0.017 0.000 0.197 208 D C 2.288 178.598 176.300 0.016 0.000 0.984 208 D CA 1.573 55.623 54.000 0.084 0.000 0.826 208 D CB -0.134 40.731 40.800 0.108 0.000 0.973 208 D HN 0.311 nan 8.370 nan 0.000 0.460 209 A N 0.932 123.748 122.820 -0.005 0.000 1.902 209 A HA -0.248 4.083 4.320 0.017 0.000 0.217 209 A C 2.030 179.533 177.584 -0.136 0.000 1.181 209 A CA 2.053 54.053 52.037 -0.061 0.000 0.623 209 A CB -0.872 18.101 19.000 -0.045 0.000 0.818 209 A HN 0.274 nan 8.150 nan 0.000 0.443 210 N N -0.585 118.050 118.700 -0.109 0.000 2.084 210 N HA -0.191 4.560 4.740 0.017 0.000 0.190 210 N C 1.790 177.180 175.510 -0.200 0.000 1.030 210 N CA 1.959 54.888 53.050 -0.202 0.000 0.849 210 N CB -0.699 37.783 38.487 -0.009 0.000 1.012 210 N HN 0.482 nan 8.380 nan 0.000 0.423 211 C N -0.619 118.648 119.300 -0.056 0.000 2.429 211 C HA -0.024 4.446 4.460 0.017 0.000 0.277 211 C C 2.975 177.945 174.990 -0.034 0.000 1.262 211 C CA 1.507 60.503 59.018 -0.037 0.000 1.733 211 C CB -1.708 26.009 27.740 -0.038 0.000 2.010 211 C HN 0.602 nan 8.230 nan 0.000 0.483 212 S N -0.025 115.634 115.700 -0.068 0.000 2.359 212 S HA -0.206 4.274 4.470 0.017 0.000 0.224 212 S C 1.987 176.521 174.600 -0.111 0.000 1.035 212 S CA 1.914 60.074 58.200 -0.066 0.000 1.018 212 S CB -0.366 62.785 63.200 -0.081 0.000 0.876 212 S HN 0.763 nan 8.310 nan 0.000 0.448 213 K N 0.006 120.246 120.400 -0.267 0.000 2.032 213 K HA -0.169 4.162 4.320 0.017 0.000 0.209 213 K C 2.301 178.738 176.600 -0.272 0.000 1.048 213 K CA 1.539 57.575 56.287 -0.419 0.000 0.927 213 K CB -0.553 31.370 32.500 -0.960 0.000 0.712 213 K HN 0.509 nan 8.250 nan 0.000 0.441 214 H N 1.543 120.431 119.070 -0.305 0.000 2.289 214 H HA -0.154 4.412 4.556 0.017 0.000 0.296 214 H C 2.040 177.445 175.328 0.128 0.000 1.091 214 H CA 1.874 57.979 56.048 0.094 0.000 1.274 214 H CB -0.275 29.575 29.762 0.148 0.000 1.364 214 H HN 0.096 nan 8.280 nan 0.000 0.490 215 L N -0.109 121.294 121.223 0.299 0.000 2.012 215 L HA -0.186 4.165 4.340 0.017 0.000 0.210 215 L C 2.981 179.976 176.870 0.208 0.000 1.073 215 L CA 1.474 56.473 54.840 0.266 0.000 0.748 215 L CB -0.520 41.652 42.059 0.188 0.000 0.891 215 L HN 0.168 nan 8.230 nan 0.000 0.431 216 S N -0.607 115.179 115.700 0.143 0.000 2.355 216 S HA -0.136 4.345 4.470 0.017 0.000 0.222 216 S C 2.037 176.750 174.600 0.189 0.000 1.031 216 S CA 1.239 59.533 58.200 0.157 0.000 0.993 216 S CB -0.194 63.057 63.200 0.086 0.000 0.859 216 S HN 0.152 nan 8.310 nan 0.000 0.453 217 V N 1.534 121.552 119.914 0.172 0.000 2.295 217 V HA -0.134 3.996 4.120 0.017 0.000 0.246 217 V C 2.330 178.440 176.094 0.028 0.000 1.049 217 V CA 1.404 63.796 62.300 0.153 0.000 1.024 217 V CB -0.784 31.192 31.823 0.256 0.000 0.648 217 V HN 0.323 nan 8.190 nan 0.000 0.447 218 V N 0.827 120.744 119.914 0.005 0.000 2.324 218 V HA -0.288 3.843 4.120 0.017 0.000 0.250 218 V C 2.367 178.572 176.094 0.186 0.000 1.060 218 V CA 2.251 64.545 62.300 -0.010 0.000 1.042 218 V CB -0.916 30.953 31.823 0.075 0.000 0.650 218 V HN 0.580 nan 8.190 nan 0.000 0.450 219 N N 0.247 119.107 118.700 0.266 0.000 2.084 219 N HA -0.162 4.588 4.740 0.017 0.000 0.190 219 N C 1.568 177.136 175.510 0.097 0.000 1.030 219 N CA 1.692 54.958 53.050 0.360 0.000 0.849 219 N CB -0.543 38.206 38.487 0.438 0.000 1.012 219 N HN 0.477 nan 8.380 nan 0.000 0.423 220 D N 1.032 121.474 120.400 0.071 0.000 2.104 220 D HA -0.092 4.559 4.640 0.017 0.000 0.194 220 D C 2.125 178.366 176.300 -0.097 0.000 0.994 220 D CA 0.560 54.559 54.000 -0.002 0.000 0.830 220 D CB -0.417 40.402 40.800 0.032 0.000 0.959 220 D HN 0.273 nan 8.370 nan 0.000 0.452 221 I N -0.334 120.127 120.570 -0.182 0.000 2.194 221 I HA -0.314 3.866 4.170 0.017 0.000 0.246 221 I C 1.783 177.636 176.117 -0.439 0.000 1.093 221 I CA 1.310 62.381 61.300 -0.382 0.000 1.355 221 I CB -0.195 37.414 38.000 -0.653 0.000 1.046 221 I HN 0.079 nan 8.210 nan 0.000 0.413 222 Y N -0.474 119.751 120.300 -0.125 0.000 2.510 222 Y HA -0.016 4.545 4.550 0.018 0.000 0.273 222 Y C 2.525 178.235 175.900 -0.317 0.000 1.119 222 Y CA 0.597 58.635 58.100 -0.104 0.000 1.286 222 Y CB 0.046 38.538 38.460 0.054 0.000 1.061 222 Y HN 0.152 nan 8.280 nan 0.000 0.542 223 S N -1.832 113.570 115.700 -0.497 0.000 2.556 223 S HA -0.067 4.414 4.470 0.017 0.000 0.216 223 S C 1.564 176.024 174.600 -0.233 0.000 0.970 223 S CA -0.295 57.483 58.200 -0.703 0.000 0.912 223 S CB -0.664 61.870 63.200 -1.111 0.000 0.790 223 S HN 0.440 nan 8.310 nan 0.000 0.504 224 Y N 3.207 123.376 120.300 -0.219 0.000 2.070 224 Y HA -0.193 4.368 4.550 0.017 0.000 0.280 224 Y C 1.987 177.840 175.900 -0.078 0.000 1.148 224 Y CA 2.340 60.358 58.100 -0.136 0.000 1.125 224 Y CB -0.666 37.713 38.460 -0.135 0.000 0.975 224 Y HN 0.269 nan 8.280 nan 0.000 0.492 225 E N 0.242 120.371 120.200 -0.118 0.000 2.070 225 E HA -0.250 4.110 4.350 0.017 0.000 0.197 225 E C 2.112 178.622 176.600 -0.150 0.000 1.004 225 E CA 1.783 58.098 56.400 -0.141 0.000 0.805 225 E CB -0.342 29.356 29.700 -0.003 0.000 0.744 225 E HN 0.243 nan 8.360 nan 0.000 0.451 226 K N 1.321 121.667 120.400 -0.091 0.000 2.032 226 K HA -0.165 4.166 4.320 0.017 0.000 0.209 226 K C 1.710 178.260 176.600 -0.084 0.000 1.048 226 K CA 1.674 57.936 56.287 -0.042 0.000 0.927 226 K CB -0.153 32.358 32.500 0.018 0.000 0.712 226 K HN 0.157 nan 8.250 nan 0.000 0.441 227 E N -0.107 119.993 120.200 -0.166 0.000 2.333 227 E HA -0.123 4.237 4.350 0.017 0.000 0.198 227 E C -0.004 176.498 176.600 -0.164 0.000 1.007 227 E CA 0.326 56.604 56.400 -0.203 0.000 0.845 227 E CB -0.095 29.488 29.700 -0.196 0.000 0.766 227 E HN 0.274 nan 8.360 nan 0.000 0.507 228 L N 2.491 123.598 121.223 -0.193 0.000 2.399 228 L HA 0.093 4.444 4.340 0.017 0.000 0.257 228 L C 0.975 177.914 176.870 0.115 0.000 1.236 228 L CA -0.374 54.420 54.840 -0.076 0.000 1.144 228 L CB -0.317 41.587 42.059 -0.258 0.000 1.379 228 L HN 0.254 nan 8.230 nan 0.000 0.414 229 Y N 0.175 120.418 120.300 -0.096 0.000 2.186 229 Y HA -0.034 4.527 4.550 0.017 0.000 0.286 229 Y C 1.672 177.547 175.900 -0.042 0.000 1.109 229 Y CA 0.195 58.262 58.100 -0.055 0.000 1.099 229 Y CB -0.701 37.737 38.460 -0.037 0.000 1.030 229 Y HN 0.458 nan 8.280 nan 0.000 0.495 230 T N 0.356 114.283 114.554 -1.044 0.000 3.549 230 T HA -0.252 4.108 4.350 0.017 0.000 0.398 230 T C -0.164 174.282 174.700 -0.423 0.000 0.766 230 T CA 0.487 62.114 62.100 -0.789 0.000 2.007 230 T CB -2.060 66.599 68.868 -0.349 0.000 1.727 230 T HN 0.695 nan 8.240 nan 0.000 0.693 242 C N 1.641 120.961 119.300 0.034 0.000 2.317 242 C HA 0.835 5.306 4.460 0.017 0.000 0.306 242 C C -0.206 174.816 174.990 0.054 0.000 1.087 242 C CA 0.477 59.531 59.018 0.061 0.000 1.529 242 C CB -1.198 26.617 27.740 0.125 0.000 1.880 242 C HN 0.570 nan 8.230 nan 0.000 0.417 243 T N 1.896 116.332 114.554 -0.197 0.000 2.957 243 T HA 0.282 4.643 4.350 0.017 0.000 0.336 243 T C 1.009 175.313 174.700 -0.660 0.000 1.462 243 T CA 0.326 62.213 62.100 -0.354 0.000 1.073 243 T CB 1.250 70.095 68.868 -0.037 0.000 1.319 243 T HN 0.829 nan 8.240 nan 0.000 0.485 244 S N 2.581 117.805 115.700 -0.794 0.000 2.402 244 S HA -0.119 4.361 4.470 0.017 0.000 0.233 244 S C 1.966 176.395 174.600 -0.284 0.000 1.030 244 S CA 1.810 59.717 58.200 -0.487 0.000 1.003 244 S CB -0.841 62.303 63.200 -0.094 0.000 0.813 244 S HN 0.595 nan 8.310 nan 0.000 0.477 245 V N 2.365 122.119 119.914 -0.268 0.000 2.261 245 V HA -0.230 3.900 4.120 0.017 0.000 0.246 245 V C 2.984 178.873 176.094 -0.341 0.000 1.047 245 V CA 2.306 64.395 62.300 -0.352 0.000 1.015 245 V CB -1.007 30.484 31.823 -0.554 0.000 0.642 245 V HN 0.669 nan 8.190 nan 0.000 0.446 246 Q N -0.296 119.368 119.800 -0.227 0.000 2.079 246 Q HA -0.166 4.184 4.340 0.017 0.000 0.200 246 Q C 2.250 178.181 176.000 -0.116 0.000 0.974 246 Q CA 1.918 57.655 55.803 -0.109 0.000 0.840 246 Q CB -0.177 28.584 28.738 0.038 0.000 0.898 246 Q HN 0.636 nan 8.270 nan 0.000 0.430 247 I N 0.659 121.136 120.570 -0.155 0.000 2.163 247 I HA -0.280 3.901 4.170 0.017 0.000 0.243 247 I C 2.341 178.400 176.117 -0.097 0.000 1.085 247 I CA 0.732 61.957 61.300 -0.126 0.000 1.347 247 I CB -0.267 37.628 38.000 -0.175 0.000 1.044 247 I HN 0.325 nan 8.210 nan 0.000 0.408 248 L N 1.097 122.249 121.223 -0.118 0.000 2.056 248 L HA -0.063 4.288 4.340 0.017 0.000 0.207 248 L C 2.535 179.352 176.870 -0.088 0.000 1.078 248 L CA 1.993 56.780 54.840 -0.088 0.000 0.749 248 L CB -0.856 41.147 42.059 -0.093 0.000 0.901 248 L HN 0.170 nan 8.230 nan 0.000 0.433 249 A N -1.110 121.640 122.820 -0.116 0.000 1.940 249 A HA -0.262 4.068 4.320 0.017 0.000 0.219 249 A C 2.223 179.768 177.584 -0.065 0.000 1.176 249 A CA 1.944 53.920 52.037 -0.102 0.000 0.631 249 A CB -0.529 18.391 19.000 -0.134 0.000 0.814 249 A HN 0.659 nan 8.150 nan 0.000 0.446 250 Q N -0.888 118.877 119.800 -0.057 0.000 2.083 250 Q HA -0.117 4.234 4.340 0.017 0.000 0.198 250 Q C 1.924 177.907 176.000 -0.029 0.000 0.969 250 Q CA 1.293 57.075 55.803 -0.035 0.000 0.838 250 Q CB -0.094 28.628 28.738 -0.028 0.000 0.900 250 Q HN 0.734 nan 8.270 nan 0.000 0.436 251 E N -0.023 120.157 120.200 -0.032 0.000 2.208 251 E HA -0.087 4.274 4.350 0.017 0.000 0.193 251 E C 1.305 177.892 176.600 -0.022 0.000 0.988 251 E CA 0.881 57.268 56.400 -0.022 0.000 0.828 251 E CB 0.147 29.838 29.700 -0.016 0.000 0.763 251 E HN 0.242 nan 8.360 nan 0.000 0.478 252 A N 0.982 123.783 122.820 -0.031 0.000 2.348 252 A HA 0.016 4.346 4.320 0.017 0.000 0.224 252 A C 0.281 177.847 177.584 -0.029 0.000 1.227 252 A CA 0.055 52.074 52.037 -0.030 0.000 0.885 252 A CB 0.399 19.377 19.000 -0.037 0.000 0.933 252 A HN 0.130 nan 8.150 nan 0.000 0.506 253 D N -0.322 120.060 120.400 -0.030 0.000 2.746 253 D HA -0.126 4.524 4.640 0.017 0.000 0.241 253 D C -0.080 176.202 176.300 -0.030 0.000 1.140 253 D CA 1.140 55.124 54.000 -0.026 0.000 0.707 253 D CB -1.694 39.095 40.800 -0.019 0.000 1.034 253 D HN 0.998 nan 8.370 nan 0.000 0.423 254 V N -2.201 117.689 119.914 -0.040 0.000 3.167 254 V HA 0.866 4.996 4.120 0.017 0.000 0.310 254 V C 1.004 177.067 176.094 -0.052 0.000 1.207 254 V CA -0.225 62.049 62.300 -0.043 0.000 1.059 254 V CB 1.467 33.260 31.823 -0.050 0.000 1.079 254 V HN 0.344 nan 8.190 nan 0.000 0.446 255 T N -1.177 113.346 114.554 -0.051 0.000 2.748 255 T HA 0.538 4.898 4.350 0.017 0.000 0.304 255 T C 1.338 175.976 174.700 -0.104 0.000 1.041 255 T CA 0.362 62.428 62.100 -0.056 0.000 1.033 255 T CB 1.026 69.870 68.868 -0.040 0.000 0.995 255 T HN 1.685 nan 8.240 nan 0.000 0.536 256 A N 0.668 123.409 122.820 -0.130 0.000 1.898 256 A HA -0.043 4.287 4.320 0.017 0.000 0.216 256 A C 2.357 179.791 177.584 -0.250 0.000 1.181 256 A CA 1.090 52.952 52.037 -0.291 0.000 0.620 256 A CB -0.828 17.923 19.000 -0.416 0.000 0.819 256 A HN 0.874 nan 8.150 nan 0.000 0.442 257 E N 0.149 120.268 120.200 -0.136 0.000 2.085 257 E HA -0.165 4.196 4.350 0.017 0.000 0.194 257 E C 2.305 178.848 176.600 -0.095 0.000 0.994 257 E CA 1.332 57.672 56.400 -0.099 0.000 0.801 257 E CB -0.656 29.016 29.700 -0.046 0.000 0.743 257 E HN 0.584 nan 8.360 nan 0.000 0.453 258 A N 1.389 124.157 122.820 -0.087 0.000 1.898 258 A HA -0.043 4.287 4.320 0.017 0.000 0.216 258 A C 2.445 179.973 177.584 -0.094 0.000 1.181 258 A CA 1.992 53.985 52.037 -0.074 0.000 0.620 258 A CB -0.637 18.326 19.000 -0.062 0.000 0.819 258 A HN 0.265 nan 8.150 nan 0.000 0.442 259 A N 0.121 122.863 122.820 -0.131 0.000 1.892 259 A HA -0.246 4.084 4.320 0.017 0.000 0.218 259 A C 2.104 179.596 177.584 -0.154 0.000 1.188 259 A CA 2.077 54.024 52.037 -0.151 0.000 0.631 259 A CB -0.566 18.309 19.000 -0.208 0.000 0.822 259 A HN 0.557 nan 8.150 nan 0.000 0.447 260 K N -0.727 119.562 120.400 -0.185 0.000 2.044 260 K HA -0.191 4.140 4.320 0.017 0.000 0.210 260 K C 2.321 178.883 176.600 -0.062 0.000 1.049 260 K CA 1.769 57.949 56.287 -0.177 0.000 0.927 260 K CB -0.242 32.138 32.500 -0.199 0.000 0.713 260 K HN 0.448 nan 8.250 nan 0.000 0.443 261 R N 0.409 120.893 120.500 -0.026 0.000 2.081 261 R HA -0.100 4.250 4.340 0.017 0.000 0.235 261 R C 2.352 178.660 176.300 0.013 0.000 1.131 261 R CA 1.322 57.439 56.100 0.029 0.000 0.960 261 R CB -0.472 29.823 30.300 -0.007 0.000 0.856 261 R HN 0.028 nan 8.270 nan 0.000 0.436 262 V N 1.625 121.516 119.914 -0.038 0.000 2.307 262 V HA -0.209 3.921 4.120 0.017 0.000 0.245 262 V C 2.354 178.403 176.094 -0.074 0.000 1.045 262 V CA 1.574 63.839 62.300 -0.058 0.000 1.024 262 V CB -0.447 31.333 31.823 -0.072 0.000 0.651 262 V HN 0.266 nan 8.190 nan 0.000 0.449 263 L N -1.333 119.838 121.223 -0.087 0.000 2.079 263 L HA -0.204 4.147 4.340 0.017 0.000 0.210 263 L C 2.354 179.166 176.870 -0.097 0.000 1.081 263 L CA 1.813 56.581 54.840 -0.120 0.000 0.752 263 L CB -0.526 41.452 42.059 -0.135 0.000 0.896 263 L HN 0.273 nan 8.230 nan 0.000 0.433 264 F N -0.550 119.318 119.950 -0.138 0.000 2.134 264 F HA -0.250 4.287 4.527 0.017 0.000 0.299 264 F C 2.356 178.069 175.800 -0.145 0.000 1.097 264 F CA 0.905 58.834 58.000 -0.119 0.000 1.264 264 F CB 0.131 39.077 39.000 -0.090 0.000 1.001 264 F HN -0.217 nan 8.300 nan 0.000 0.479 265 V N 0.237 120.194 119.914 0.072 0.000 2.343 265 V HA -0.378 3.752 4.120 0.017 0.000 0.247 265 V C 2.248 178.246 176.094 -0.160 0.000 1.051 265 V CA 2.037 64.308 62.300 -0.048 0.000 1.036 265 V CB -0.488 31.292 31.823 -0.071 0.000 0.654 265 V HN 0.424 nan 8.190 nan 0.000 0.451 266 M N -0.821 118.620 119.600 -0.265 0.000 2.149 266 M HA -0.247 4.244 4.480 0.017 0.000 0.261 266 M C 2.219 178.062 176.300 -0.762 0.000 1.064 266 M CA 2.134 57.086 55.300 -0.580 0.000 1.102 266 M CB -0.404 31.793 32.600 -0.673 0.000 1.369 266 M HN 0.464 nan 8.290 nan 0.000 0.408 267 C N 0.330 119.403 119.300 -0.378 0.000 2.425 267 C HA -0.090 4.380 4.460 0.017 0.000 0.277 267 C C 2.633 177.668 174.990 0.074 0.000 1.280 267 C CA 0.656 59.633 59.018 -0.069 0.000 1.744 267 C CB -1.255 26.447 27.740 -0.064 0.000 1.989 267 C HN 0.542 nan 8.230 nan 0.000 0.491 268 R N 1.075 121.573 120.500 -0.004 0.000 2.115 268 R HA -0.046 4.305 4.340 0.017 0.000 0.230 268 R C 1.923 178.190 176.300 -0.056 0.000 1.111 268 R CA 0.962 57.045 56.100 -0.029 0.000 0.976 268 R CB -0.759 29.501 30.300 -0.067 0.000 0.870 268 R HN 0.595 nan 8.270 nan 0.000 0.445 269 E N -0.561 119.560 120.200 -0.132 0.000 2.110 269 E HA -0.161 4.200 4.350 0.017 0.000 0.193 269 E C 1.850 178.469 176.600 0.030 0.000 0.988 269 E CA 0.638 56.968 56.400 -0.118 0.000 0.804 269 E CB -0.160 29.395 29.700 -0.242 0.000 0.745 269 E HN 0.368 nan 8.360 nan 0.000 0.458 270 W N 1.569 122.922 121.300 0.089 0.000 2.425 270 W HA -0.055 4.616 4.660 0.018 0.000 0.277 270 W C 1.809 178.407 176.519 0.132 0.000 1.231 270 W CA 0.561 57.987 57.345 0.135 0.000 1.248 270 W CB -0.469 29.109 29.460 0.197 0.000 1.117 270 W HN 0.260 nan 8.180 nan 0.000 0.568 271 E N -0.123 120.220 120.200 0.238 0.000 2.107 271 E HA -0.169 4.191 4.350 0.017 0.000 0.191 271 E C 2.107 178.758 176.600 0.086 0.000 0.982 271 E CA 0.832 57.219 56.400 -0.021 0.000 0.809 271 E CB -0.558 28.763 29.700 -0.632 0.000 0.756 271 E HN 0.052 nan 8.360 nan 0.000 0.459 272 L N 1.586 122.842 121.223 0.056 0.000 2.017 272 L HA -0.149 4.202 4.340 0.017 0.000 0.208 272 L C 2.389 179.345 176.870 0.142 0.000 1.073 272 L CA 1.740 56.626 54.840 0.076 0.000 0.745 272 L CB -0.318 41.760 42.059 0.032 0.000 0.894 272 L HN -0.087 nan 8.230 nan 0.000 0.432 273 R N -1.653 118.959 120.500 0.187 0.000 2.091 273 R HA -0.273 4.077 4.340 0.017 0.000 0.238 273 R C 2.454 178.876 176.300 0.202 0.000 1.136 273 R CA 1.805 58.023 56.100 0.197 0.000 0.959 273 R CB -0.490 29.973 30.300 0.271 0.000 0.856 273 R HN 0.664 nan 8.270 nan 0.000 0.437 274 H N 0.248 119.419 119.070 0.168 0.000 2.319 274 H HA -0.130 4.436 4.556 0.017 0.000 0.299 274 H C 1.992 177.396 175.328 0.127 0.000 1.092 274 H CA 2.445 58.582 56.048 0.149 0.000 1.302 274 H CB -0.028 29.856 29.762 0.203 0.000 1.373 274 H HN 0.340 nan 8.280 nan 0.000 0.497 275 Q N -0.102 119.813 119.800 0.192 0.000 2.084 275 Q HA -0.119 4.232 4.340 0.017 0.000 0.202 275 Q C 2.601 178.613 176.000 0.020 0.000 0.978 275 Q CA 1.578 57.437 55.803 0.093 0.000 0.844 275 Q CB -0.022 28.825 28.738 0.182 0.000 0.898 275 Q HN 0.501 nan 8.270 nan 0.000 0.426 276 L N 0.241 121.493 121.223 0.048 0.000 2.056 276 L HA -0.196 4.154 4.340 0.017 0.000 0.207 276 L C 2.299 179.173 176.870 0.007 0.000 1.078 276 L CA 0.894 55.754 54.840 0.032 0.000 0.749 276 L CB -0.359 41.730 42.059 0.050 0.000 0.901 276 L HN 0.252 nan 8.230 nan 0.000 0.433 277 L N -1.120 120.100 121.223 -0.005 0.000 2.046 277 L HA -0.190 4.160 4.340 0.017 0.000 0.208 277 L C 2.504 179.337 176.870 -0.062 0.000 1.077 277 L CA 0.807 55.633 54.840 -0.023 0.000 0.747 277 L CB -0.453 41.597 42.059 -0.014 0.000 0.896 277 L HN 0.049 nan 8.230 nan 0.000 0.432 278 V N -0.012 119.822 119.914 -0.134 0.000 2.295 278 V HA -0.293 3.837 4.120 0.017 0.000 0.246 278 V C 2.761 178.822 176.094 -0.054 0.000 1.049 278 V CA 1.808 64.031 62.300 -0.128 0.000 1.024 278 V CB -0.864 30.835 31.823 -0.207 0.000 0.648 278 V HN 0.482 nan 8.190 nan 0.000 0.447 279 A N 0.108 122.907 122.820 -0.035 0.000 1.892 279 A HA -0.306 4.025 4.320 0.017 0.000 0.218 279 A C 2.419 180.000 177.584 -0.005 0.000 1.188 279 A CA 2.346 54.377 52.037 -0.010 0.000 0.631 279 A CB -0.645 18.357 19.000 0.003 0.000 0.822 279 A HN 0.505 nan 8.150 nan 0.000 0.447 280 R N -0.556 119.941 120.500 -0.005 0.000 2.073 280 R HA -0.089 4.262 4.340 0.017 0.000 0.234 280 R C 2.128 178.428 176.300 -0.000 0.000 1.134 280 R CA 1.495 57.596 56.100 0.001 0.000 0.952 280 R CB -0.416 29.887 30.300 0.006 0.000 0.850 280 R HN 0.493 nan 8.270 nan 0.000 0.433 281 L N 0.793 122.013 121.223 -0.006 0.000 2.043 281 L HA -0.191 4.159 4.340 0.017 0.000 0.212 281 L C 2.044 178.913 176.870 -0.001 0.000 1.075 281 L CA 2.031 56.869 54.840 -0.003 0.000 0.752 281 L CB -0.568 41.487 42.059 -0.007 0.000 0.891 281 L HN 0.320 nan 8.230 nan 0.000 0.432 282 S N 0.061 115.759 115.700 -0.003 0.000 2.345 282 S HA -0.111 4.369 4.470 0.017 0.000 0.220 282 S C 2.039 176.640 174.600 0.002 0.000 1.031 282 S CA 1.144 59.344 58.200 0.001 0.000 0.996 282 S CB -0.366 62.834 63.200 0.000 0.000 0.882 282 S HN 0.617 nan 8.310 nan 0.000 0.445 283 A N 1.178 123.999 122.820 0.003 0.000 2.131 283 A HA -0.136 4.194 4.320 0.017 0.000 0.220 283 A C 1.705 179.292 177.584 0.004 0.000 1.158 283 A CA 1.296 53.336 52.037 0.004 0.000 0.665 283 A CB -0.425 18.578 19.000 0.005 0.000 0.795 283 A HN 0.590 nan 8.150 nan 0.000 0.460 284 E N -1.612 118.590 120.200 0.004 0.000 2.474 284 E HA 0.303 4.664 4.350 0.017 0.000 0.195 284 E C 1.036 177.638 176.600 0.003 0.000 1.039 284 E CA 0.185 56.587 56.400 0.004 0.000 0.881 284 E CB 0.009 29.712 29.700 0.005 0.000 0.970 284 E HN 0.670 nan 8.360 nan 0.000 0.486 285 G N 1.468 110.270 108.800 0.003 0.000 2.179 285 G HA2 -0.298 3.673 3.960 0.017 0.000 0.257 285 G HA3 -0.298 3.673 3.960 0.017 0.000 0.257 285 G C 0.680 175.581 174.900 0.002 0.000 1.010 285 G CA 0.379 45.481 45.100 0.003 0.000 0.736 285 G HN 0.320 nan 8.290 nan 0.000 0.513 286 L N -0.355 120.870 121.223 0.003 0.000 2.616 286 L HA 0.325 4.676 4.340 0.017 0.000 0.229 286 L C 1.292 178.165 176.870 0.004 0.000 1.110 286 L CA 0.090 54.932 54.840 0.003 0.000 0.884 286 L CB 0.438 42.499 42.059 0.003 0.000 1.115 286 L HN 0.401 nan 8.230 nan 0.000 0.481 287 E N 1.805 122.008 120.200 0.006 0.000 2.194 287 E HA 0.157 4.517 4.350 0.017 0.000 0.284 287 E C -0.181 176.425 176.600 0.009 0.000 1.035 287 E CA -0.289 56.117 56.400 0.010 0.000 0.836 287 E CB 0.885 30.591 29.700 0.009 0.000 1.070 287 E HN 0.113 nan 8.360 nan 0.000 0.401 288 T N 1.344 115.904 114.554 0.011 0.000 2.923 288 T HA 0.344 4.704 4.350 0.017 0.000 0.281 288 T C -1.956 172.752 174.700 0.014 0.000 0.995 288 T CA -1.765 60.339 62.100 0.007 0.000 0.985 288 T CB 1.385 70.253 68.868 -0.001 0.000 1.114 288 T HN 0.204 nan 8.240 nan 0.000 0.548 289 P HA 0.047 nan 4.420 nan 0.000 0.217 289 P C 1.799 179.113 177.300 0.024 0.000 1.150 289 P CA 1.199 64.307 63.100 0.014 0.000 0.832 289 P CB -0.419 31.285 31.700 0.006 0.000 0.787 290 G N -0.190 108.620 108.800 0.016 0.000 2.421 290 G HA2 -0.220 3.750 3.960 0.017 0.000 0.216 290 G HA3 -0.220 3.750 3.960 0.017 0.000 0.216 290 G C 1.501 176.439 174.900 0.063 0.000 1.171 290 G CA 0.514 45.627 45.100 0.022 0.000 0.775 290 G HN 0.211 nan 8.290 nan 0.000 0.543 291 L N 0.640 121.896 121.223 0.055 0.000 2.083 291 L HA -0.044 4.306 4.340 0.017 0.000 0.209 291 L C 3.411 180.362 176.870 0.134 0.000 1.083 291 L CA 0.890 55.795 54.840 0.108 0.000 0.752 291 L CB -0.362 41.734 42.059 0.062 0.000 0.899 291 L HN 0.322 nan 8.230 nan 0.000 0.433 292 A N 0.063 122.931 122.820 0.079 0.000 1.902 292 A HA -0.178 4.152 4.320 0.017 0.000 0.217 292 A C 2.501 180.131 177.584 0.077 0.000 1.181 292 A CA 1.784 53.858 52.037 0.062 0.000 0.623 292 A CB -0.650 18.373 19.000 0.038 0.000 0.818 292 A HN 0.403 nan 8.150 nan 0.000 0.443 293 A N -1.827 121.045 122.820 0.086 0.000 1.968 293 A HA -0.007 4.323 4.320 0.017 0.000 0.217 293 A C 2.106 179.765 177.584 0.126 0.000 1.169 293 A CA 1.542 53.631 52.037 0.086 0.000 0.638 293 A CB -0.689 18.352 19.000 0.068 0.000 0.812 293 A HN 0.697 nan 8.150 nan 0.000 0.446 294 Y N 1.156 121.474 120.300 0.030 0.000 2.109 294 Y HA -0.192 4.368 4.550 0.017 0.000 0.285 294 Y C 2.518 178.460 175.900 0.069 0.000 1.131 294 Y CA 2.365 60.490 58.100 0.041 0.000 1.121 294 Y CB -0.551 37.925 38.460 0.028 0.000 0.987 294 Y HN 0.201 nan 8.280 nan 0.000 0.495 295 V N -0.622 119.306 119.914 0.024 0.000 2.490 295 V HA -0.238 3.892 4.120 0.017 0.000 0.250 295 V C 2.046 178.157 176.094 0.028 0.000 1.061 295 V CA 2.333 64.626 62.300 -0.011 0.000 1.064 295 V CB -0.972 30.879 31.823 0.047 0.000 0.670 295 V HN 0.591 nan 8.190 nan 0.000 0.461 296 E N 1.466 121.683 120.200 0.028 0.000 2.106 296 E HA -0.072 4.289 4.350 0.017 0.000 0.192 296 E C 2.228 178.855 176.600 0.044 0.000 0.984 296 E CA 1.261 57.683 56.400 0.037 0.000 0.806 296 E CB -0.654 29.098 29.700 0.087 0.000 0.750 296 E HN 0.648 nan 8.360 nan 0.000 0.458 297 G N 1.293 110.102 108.800 0.016 0.000 2.450 297 G HA2 -0.225 3.745 3.960 0.017 0.000 0.220 297 G HA3 -0.225 3.745 3.960 0.017 0.000 0.220 297 G C 1.555 176.420 174.900 -0.058 0.000 1.130 297 G CA 0.616 45.734 45.100 0.031 0.000 0.760 297 G HN 0.214 nan 8.290 nan 0.000 0.557 298 L N -0.128 120.963 121.223 -0.221 0.000 2.156 298 L HA 0.032 4.382 4.340 0.017 0.000 0.208 298 L C 2.678 179.327 176.870 -0.368 0.000 1.095 298 L CA 1.133 55.812 54.840 -0.269 0.000 0.770 298 L CB -0.347 41.533 42.059 -0.298 0.000 0.914 298 L HN 0.346 nan 8.230 nan 0.000 0.439 299 E N 0.248 120.136 120.200 -0.519 0.000 2.058 299 E HA -0.261 4.099 4.350 0.017 0.000 0.194 299 E C 2.132 178.287 176.600 -0.742 0.000 0.997 299 E CA 1.677 57.518 56.400 -0.932 0.000 0.801 299 E CB -0.157 28.837 29.700 -1.176 0.000 0.746 299 E HN 0.470 nan 8.360 nan 0.000 0.450 300 Y N 0.771 120.869 120.300 -0.336 0.000 2.421 300 Y HA -0.107 4.454 4.550 0.018 0.000 0.292 300 Y C 2.470 178.250 175.900 -0.200 0.000 1.136 300 Y CA 1.098 59.066 58.100 -0.220 0.000 1.255 300 Y CB 0.061 38.435 38.460 -0.144 0.000 0.991 300 Y HN 0.129 nan 8.280 nan 0.000 0.552 301 Q N -0.569 119.178 119.800 -0.088 0.000 2.119 301 Q HA -0.175 4.176 4.340 0.017 0.000 0.201 301 Q C 2.141 178.035 176.000 -0.176 0.000 0.972 301 Q CA 1.323 57.053 55.803 -0.120 0.000 0.847 301 Q CB -0.112 28.614 28.738 -0.020 0.000 0.903 301 Q HN 0.585 nan 8.270 nan 0.000 0.433 302 M N 0.149 119.647 119.600 -0.171 0.000 2.098 302 M HA -0.149 4.341 4.480 0.017 0.000 0.262 302 M C 2.552 178.864 176.300 0.021 0.000 1.072 302 M CA 1.712 56.942 55.300 -0.117 0.000 1.133 302 M CB -0.307 32.058 32.600 -0.392 0.000 1.344 302 M HN 0.182 nan 8.290 nan 0.000 0.414 303 S N 0.273 115.976 115.700 0.005 0.000 2.370 303 S HA -0.103 4.377 4.470 0.017 0.000 0.226 303 S C 2.035 176.639 174.600 0.006 0.000 1.033 303 S CA 1.342 59.587 58.200 0.074 0.000 1.011 303 S CB -1.499 61.720 63.200 0.032 0.000 0.852 303 S HN 0.552 nan 8.310 nan 0.000 0.457 304 G N 2.522 111.254 108.800 -0.114 0.000 2.418 304 G HA2 -0.253 3.717 3.960 0.017 0.000 0.217 304 G HA3 -0.253 3.717 3.960 0.017 0.000 0.217 304 G C 1.477 176.133 174.900 -0.407 0.000 1.158 304 G CA 0.831 45.776 45.100 -0.259 0.000 0.771 304 G HN 0.628 nan 8.290 nan 0.000 0.545 305 N N 0.725 119.133 118.700 -0.488 0.000 2.309 305 N HA -0.097 4.653 4.740 0.017 0.000 0.182 305 N C 2.030 177.644 175.510 0.174 0.000 1.018 305 N CA 1.378 54.283 53.050 -0.242 0.000 0.876 305 N CB -0.121 38.357 38.487 -0.015 0.000 0.972 305 N HN 0.559 nan 8.380 nan 0.000 0.434 306 E N 0.182 120.469 120.200 0.145 0.000 2.047 306 E HA -0.160 4.200 4.350 0.017 0.000 0.191 306 E C 2.142 178.788 176.600 0.077 0.000 0.987 306 E CA 0.583 57.098 56.400 0.192 0.000 0.799 306 E CB -0.076 29.782 29.700 0.263 0.000 0.752 306 E HN 0.228 nan 8.360 nan 0.000 0.449 307 L N 0.299 121.558 121.223 0.060 0.000 2.012 307 L HA -0.142 4.208 4.340 0.017 0.000 0.210 307 L C 2.067 178.944 176.870 0.012 0.000 1.073 307 L CA 2.139 56.988 54.840 0.015 0.000 0.748 307 L CB -0.912 41.163 42.059 0.027 0.000 0.891 307 L HN 0.413 nan 8.230 nan 0.000 0.431 308 W N 0.094 121.342 121.300 -0.087 0.000 2.338 308 W HA -0.243 4.428 4.660 0.018 0.000 0.304 308 W C 2.582 179.060 176.519 -0.068 0.000 1.212 308 W CA 2.250 59.571 57.345 -0.041 0.000 1.264 308 W CB -0.504 29.014 29.460 0.097 0.000 1.142 308 W HN 0.148 nan 8.180 nan 0.000 0.512 309 S N 0.156 115.897 115.700 0.070 0.000 2.399 309 S HA -0.259 4.222 4.470 0.017 0.000 0.231 309 S C 1.583 175.918 174.600 -0.441 0.000 1.022 309 S CA 1.760 59.909 58.200 -0.086 0.000 0.983 309 S CB -0.408 62.964 63.200 0.286 0.000 0.803 309 S HN 0.490 nan 8.310 nan 0.000 0.480 310 Q N 0.106 119.540 119.800 -0.610 0.000 2.378 310 Q HA -0.005 4.345 4.340 0.017 0.000 0.205 310 Q C 2.024 177.835 176.000 -0.316 0.000 0.954 310 Q CA 1.413 56.834 55.803 -0.636 0.000 0.901 310 Q CB -0.040 28.412 28.738 -0.477 0.000 0.981 310 Q HN 0.731 nan 8.270 nan 0.000 0.483 311 T N -4.483 109.869 114.554 -0.337 0.000 2.955 311 T HA 0.051 4.411 4.350 0.017 0.000 0.251 311 T C 0.999 175.467 174.700 -0.385 0.000 1.002 311 T CA -0.035 61.895 62.100 -0.283 0.000 0.970 311 T CB 0.193 68.941 68.868 -0.199 0.000 1.091 311 T HN -0.017 nan 8.240 nan 0.000 0.495 312 T N 2.482 116.617 114.554 -0.698 0.000 2.902 312 T HA 0.217 4.578 4.350 0.017 0.000 0.301 312 T C 1.020 175.425 174.700 -0.491 0.000 1.012 312 T CA -0.463 61.157 62.100 -0.800 0.000 1.151 312 T CB -0.003 67.872 68.868 -1.656 0.000 0.946 312 T HN 0.068 nan 8.240 nan 0.000 0.542 313 L N 4.719 125.746 121.223 -0.326 0.000 2.362 313 L HA 0.170 4.520 4.340 0.017 0.000 0.219 313 L C 2.559 179.343 176.870 -0.143 0.000 1.134 313 L CA 1.254 55.984 54.840 -0.184 0.000 0.807 313 L CB -0.919 41.057 42.059 -0.138 0.000 0.927 313 L HN 0.682 nan 8.230 nan 0.000 0.447 314 R N -1.139 119.219 120.500 -0.238 0.000 2.159 314 R HA -0.206 4.145 4.340 0.017 0.000 0.237 314 R C 1.122 177.451 176.300 0.049 0.000 1.131 314 R CA 1.412 57.441 56.100 -0.119 0.000 0.982 314 R CB -0.030 30.167 30.300 -0.172 0.000 0.868 314 R HN 0.283 nan 8.270 nan 0.000 0.453 315 Y N -0.348 119.892 120.300 -0.100 0.000 2.457 315 Y HA 0.333 4.893 4.550 0.018 0.000 0.263 315 Y C 0.605 176.489 175.900 -0.028 0.000 1.164 315 Y CA -0.695 57.377 58.100 -0.047 0.000 1.274 315 Y CB 0.180 38.607 38.460 -0.054 0.000 1.097 315 Y HN -0.114 nan 8.280 nan 0.000 0.523 316 S N -0.518 115.241 115.700 0.099 0.000 2.632 316 S HA 0.359 4.840 4.470 0.017 0.000 0.267 316 S C 0.625 175.256 174.600 0.052 0.000 1.276 316 S CA -0.656 57.578 58.200 0.056 0.000 0.998 316 S CB 1.435 64.642 63.200 0.012 0.000 0.953 316 S HN -0.020 nan 8.310 nan 0.000 0.547 317 V N 0.000 119.937 119.914 0.039 0.000 2.409 317 V HA 0.000 4.130 4.120 0.017 0.000 0.244 317 V CA 0.000 62.320 62.300 0.034 0.000 1.235 317 V CB 0.000 31.838 31.823 0.026 0.000 1.184 317 V HN 0.000 nan 8.190 nan 0.000 0.556