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 1qdm_1_C DATA FIRST_RESID 1 DATA SEQUENCE VVSQEcKTIV SQYGQQILDL LLAETQPKKI cSQVGLcTSS NLWVPSAKcY DATA SEQUENCE FSIAcYLHSR YKAGADPMcS AcEMAVVWMQ NQLAQNKTQD LILDYVNQLc DATA SEQUENCE NRLPEFIEAT KEPGITFLVA KFDGILGLGF KEISVGKAVP VWYKMIEQGL DATA SEQUENCE VSDPVFSFWL NRHVXXXXGG EIIFGGMDPK HYVGEHTYVP VTQKGYWQFD DATA SEQUENCE MGDVLVGGKS TGFcAGGcAA IADSGTSLLA GPTAIITEIN EKIGAAGSPM DATA SEQUENCE GESAVDcGSL GSMPDIEFTI GGKKFALKPE EYILKVGEGA XAQcISGFTA DATA SEQUENCE MDIPPPRGPL WILGDVFMGP YHTVFDYGKL RIGFAKAA 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2 V N 4.443 124.361 119.914 0.007 0.000 2.397 2 V HA 0.483 4.603 4.120 -0.000 0.000 0.262 2 V C 1.054 177.160 176.094 0.020 0.000 1.047 2 V CA 0.833 63.139 62.300 0.012 0.000 1.003 2 V CB 1.087 32.914 31.823 0.007 0.000 1.037 2 V HN 1.445 nan 8.190 nan 0.000 0.480 3 S N 5.121 120.842 115.700 0.034 0.000 2.414 3 S HA 0.320 4.790 4.470 -0.000 0.000 0.290 3 S C 1.281 175.903 174.600 0.036 0.000 1.160 3 S CA 0.430 58.652 58.200 0.038 0.000 1.069 3 S CB 1.235 64.471 63.200 0.061 0.000 1.012 3 S HN 1.087 nan 8.310 nan 0.000 0.510 4 Q N 3.474 123.289 119.800 0.025 0.000 2.172 4 Q HA -0.025 4.315 4.340 -0.000 0.000 0.200 4 Q C 2.153 178.170 176.000 0.029 0.000 0.964 4 Q CA 1.826 57.645 55.803 0.026 0.000 0.855 4 Q CB -1.618 27.132 28.738 0.019 0.000 0.918 4 Q HN 1.012 nan 8.270 nan 0.000 0.444 5 E N -0.338 119.873 120.200 0.019 0.000 2.072 5 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 5 E C 2.335 178.945 176.600 0.017 0.000 0.985 5 E CA 1.261 57.667 56.400 0.011 0.000 0.801 5 E CB -1.470 28.221 29.700 -0.015 0.000 0.750 5 E HN 0.895 nan 8.360 nan 0.000 0.452 6 c N 1.095 119.706 118.600 0.019 0.000 2.413 6 c HA -0.169 4.401 4.570 -0.000 0.000 0.276 6 c C 2.504 176.636 174.090 0.070 0.000 1.248 6 c CA 1.657 58.007 56.329 0.034 0.000 1.742 6 c CB -0.589 41.972 42.510 0.085 0.000 2.017 6 c HN 0.612 nan 8.230 nan 0.000 0.481 7 K N 0.227 120.666 120.400 0.066 0.000 1.965 7 K HA -0.116 4.204 4.320 -0.000 0.000 0.214 7 K C 2.297 178.942 176.600 0.075 0.000 1.046 7 K CA 2.324 58.651 56.287 0.066 0.000 0.944 7 K CB -1.677 30.852 32.500 0.048 0.000 0.726 7 K HN 0.627 nan 8.250 nan 0.000 0.441 8 T N 2.032 116.632 114.554 0.076 0.000 2.802 8 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 8 T C 2.326 177.139 174.700 0.188 0.000 1.062 8 T CA 2.846 65.008 62.100 0.104 0.000 1.133 8 T CB -0.975 67.956 68.868 0.104 0.000 0.852 8 T HN 0.218 nan 8.240 nan 0.000 0.485 9 I N 0.575 121.262 120.570 0.195 0.000 2.163 9 I HA 0.068 4.238 4.170 -0.000 0.000 0.240 9 I C 2.928 179.195 176.117 0.249 0.000 1.081 9 I CA 1.873 63.361 61.300 0.313 0.000 1.353 9 I CB -1.291 36.764 38.000 0.092 0.000 1.054 9 I HN 0.343 nan 8.210 nan 0.000 0.407 10 V N 0.444 120.442 119.914 0.140 0.000 2.626 10 V HA -0.226 3.894 4.120 -0.000 0.000 0.252 10 V C 2.774 178.910 176.094 0.071 0.000 1.067 10 V CA 2.217 64.582 62.300 0.108 0.000 1.081 10 V CB -0.473 31.413 31.823 0.105 0.000 0.686 10 V HN 0.805 nan 8.190 nan 0.000 0.468 11 S N -1.037 114.700 115.700 0.063 0.000 2.423 11 S HA -0.179 4.291 4.470 -0.000 0.000 0.231 11 S C 1.752 176.332 174.600 -0.032 0.000 1.014 11 S CA 1.899 60.113 58.200 0.022 0.000 0.965 11 S CB 0.154 63.370 63.200 0.027 0.000 0.785 11 S HN 0.759 nan 8.310 nan 0.000 0.495 12 Q N -1.574 118.180 119.800 -0.076 0.000 2.517 12 Q HA 0.254 4.594 4.340 -0.000 0.000 0.188 12 Q C 1.582 177.393 176.000 -0.316 0.000 0.736 12 Q CA 0.298 55.933 55.803 -0.280 0.000 0.834 12 Q CB -0.261 28.148 28.738 -0.548 0.000 1.198 12 Q HN 0.564 nan 8.270 nan 0.000 0.596 13 Y N 1.744 122.047 120.300 0.005 0.000 2.465 13 Y HA -0.133 4.416 4.550 -0.000 0.000 0.289 13 Y C 2.045 177.951 175.900 0.010 0.000 1.150 13 Y CA 0.854 58.956 58.100 0.004 0.000 1.293 13 Y CB -1.113 37.345 38.460 -0.003 0.000 0.977 13 Y HN 0.293 nan 8.280 nan 0.000 0.556 14 G N 1.143 110.007 108.800 0.106 0.000 2.863 14 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.217 14 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.217 14 G C 1.364 176.302 174.900 0.063 0.000 1.315 14 G CA 1.736 46.886 45.100 0.085 0.000 0.796 14 G HN 0.470 nan 8.290 nan 0.000 0.669 15 Q N 0.363 120.185 119.800 0.037 0.000 2.234 15 Q HA -0.082 4.258 4.340 -0.000 0.000 0.206 15 Q C 2.341 178.359 176.000 0.030 0.000 0.980 15 Q CA 1.964 57.786 55.803 0.031 0.000 0.869 15 Q CB -0.683 28.066 28.738 0.017 0.000 0.912 15 Q HN 0.815 nan 8.270 nan 0.000 0.436 16 Q N 0.752 120.568 119.800 0.026 0.000 2.084 16 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 16 Q C 1.986 178.018 176.000 0.054 0.000 0.978 16 Q CA 1.476 57.298 55.803 0.032 0.000 0.844 16 Q CB -0.148 28.606 28.738 0.027 0.000 0.898 16 Q HN 0.554 nan 8.270 nan 0.000 0.426 17 I N 0.308 120.923 120.570 0.075 0.000 2.315 17 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 17 I C 2.231 178.382 176.117 0.056 0.000 1.117 17 I CA 0.340 61.684 61.300 0.072 0.000 1.404 17 I CB -0.145 37.906 38.000 0.085 0.000 1.071 17 I HN 0.304 nan 8.210 nan 0.000 0.419 18 L N 0.952 122.208 121.223 0.055 0.000 1.989 18 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 18 L C 1.985 178.879 176.870 0.039 0.000 1.071 18 L CA 2.033 56.903 54.840 0.050 0.000 0.749 18 L CB -0.785 41.303 42.059 0.048 0.000 0.890 18 L HN 0.217 nan 8.230 nan 0.000 0.431 19 D N -0.816 119.604 120.400 0.034 0.000 2.265 19 D HA -0.184 4.456 4.640 -0.000 0.000 0.208 19 D C 2.200 178.516 176.300 0.027 0.000 0.977 19 D CA 1.318 55.334 54.000 0.027 0.000 0.871 19 D CB -0.042 40.772 40.800 0.023 0.000 0.925 19 D HN 0.386 nan 8.370 nan 0.000 0.485 20 L N -0.015 121.227 121.223 0.032 0.000 2.022 20 L HA -0.060 4.280 4.340 -0.000 0.000 0.204 20 L C 2.447 179.333 176.870 0.027 0.000 1.076 20 L CA 0.303 55.161 54.840 0.029 0.000 0.749 20 L CB -0.536 41.542 42.059 0.032 0.000 0.903 20 L HN 0.028 nan 8.230 nan 0.000 0.439 21 L N 0.253 121.495 121.223 0.031 0.000 2.187 21 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 21 L C 2.370 179.257 176.870 0.030 0.000 1.100 21 L CA 1.805 56.664 54.840 0.032 0.000 0.765 21 L CB -0.489 41.594 42.059 0.040 0.000 0.904 21 L HN 0.330 nan 8.230 nan 0.000 0.437 22 L N -0.786 120.455 121.223 0.029 0.000 2.095 22 L HA -0.103 4.237 4.340 -0.000 0.000 0.204 22 L C 2.625 179.507 176.870 0.021 0.000 1.080 22 L CA 0.961 55.816 54.840 0.026 0.000 0.759 22 L CB -0.467 41.607 42.059 0.026 0.000 0.914 22 L HN 0.230 nan 8.230 nan 0.000 0.439 23 A N 0.094 122.925 122.820 0.020 0.000 2.139 23 A HA -0.167 4.152 4.320 -0.000 0.000 0.221 23 A C 1.222 178.815 177.584 0.015 0.000 1.159 23 A CA 1.865 53.912 52.037 0.017 0.000 0.662 23 A CB -0.729 18.281 19.000 0.016 0.000 0.796 23 A HN 0.628 nan 8.150 nan 0.000 0.463 24 E N -3.766 116.445 120.200 0.017 0.000 2.613 24 E HA 0.128 4.478 4.350 -0.000 0.000 0.307 24 E C 0.483 177.092 176.600 0.015 0.000 0.978 24 E CA 1.488 57.898 56.400 0.016 0.000 0.929 24 E CB -2.723 26.985 29.700 0.013 0.000 1.402 24 E HN 2.119 nan 8.360 nan 0.000 0.399 25 T N -0.598 113.965 114.554 0.016 0.000 2.897 25 T HA 0.727 5.076 4.350 -0.000 0.000 0.278 25 T C 0.410 175.118 174.700 0.014 0.000 0.981 25 T CA 0.186 62.294 62.100 0.014 0.000 0.973 25 T CB 0.746 69.623 68.868 0.014 0.000 1.092 25 T HN 0.431 nan 8.240 nan 0.000 0.543 26 Q N 1.072 120.879 119.800 0.011 0.000 2.243 26 Q HA 0.239 4.579 4.340 -0.000 0.000 0.252 26 Q C -1.464 174.542 176.000 0.009 0.000 0.909 26 Q CA -1.924 53.885 55.803 0.009 0.000 0.922 26 Q CB 1.767 30.508 28.738 0.005 0.000 1.215 26 Q HN 0.462 nan 8.270 nan 0.000 0.427 27 P HA -0.205 nan 4.420 nan 0.000 0.219 27 P C 0.791 178.092 177.300 0.000 0.000 1.146 27 P CA 0.995 64.100 63.100 0.009 0.000 0.808 27 P CB 0.366 32.074 31.700 0.014 0.000 0.779 28 K N 0.335 120.734 120.400 -0.003 0.000 2.089 28 K HA -0.173 4.146 4.320 -0.000 0.000 0.210 28 K C 1.920 178.516 176.600 -0.007 0.000 1.048 28 K CA 1.527 57.810 56.287 -0.007 0.000 0.926 28 K CB -0.108 32.387 32.500 -0.007 0.000 0.714 28 K HN 0.264 nan 8.250 nan 0.000 0.448 29 K N 0.075 120.473 120.400 -0.003 0.000 2.063 29 K HA -0.000 4.320 4.320 -0.000 0.000 0.204 29 K C 2.210 178.808 176.600 -0.003 0.000 1.039 29 K CA 0.126 56.411 56.287 -0.003 0.000 0.957 29 K CB -0.877 31.623 32.500 0.001 0.000 0.764 29 K HN -0.081 nan 8.250 nan 0.000 0.447 30 I N 1.926 122.497 120.570 0.003 0.000 3.314 30 I HA -0.468 3.702 4.170 -0.000 0.000 0.192 30 I C 2.634 178.752 176.117 0.001 0.000 0.802 30 I CA 1.823 63.128 61.300 0.008 0.000 1.099 30 I CB -1.012 36.995 38.000 0.011 0.000 0.859 30 I HN 0.327 nan 8.210 nan 0.000 0.328 31 c N -0.479 118.111 118.600 -0.017 0.000 2.518 31 c HA 0.006 4.576 4.570 -0.000 0.000 0.283 31 c C 3.172 177.229 174.090 -0.055 0.000 1.351 31 c CA 0.871 57.175 56.329 -0.042 0.000 1.745 31 c CB -1.225 41.246 42.510 -0.065 0.000 2.107 31 c HN 0.779 nan 8.230 nan 0.000 0.502 32 S N 0.523 116.198 115.700 -0.041 0.000 2.351 32 S HA -0.342 4.128 4.470 -0.000 0.000 0.220 32 S C 1.875 176.455 174.600 -0.032 0.000 1.035 32 S CA 1.952 60.128 58.200 -0.040 0.000 1.031 32 S CB -0.993 62.190 63.200 -0.027 0.000 0.928 32 S HN 0.804 nan 8.310 nan 0.000 0.433 33 Q N 0.613 120.403 119.800 -0.017 0.000 2.135 33 Q HA -0.063 4.277 4.340 -0.000 0.000 0.204 33 Q C 2.095 178.096 176.000 0.003 0.000 0.981 33 Q CA 1.488 57.288 55.803 -0.005 0.000 0.856 33 Q CB -0.415 28.325 28.738 0.002 0.000 0.902 33 Q HN 0.435 nan 8.270 nan 0.000 0.425 34 V N 0.137 120.053 119.914 0.004 0.000 2.982 34 V HA -0.122 3.998 4.120 -0.000 0.000 0.265 34 V C 0.978 177.090 176.094 0.030 0.000 1.122 34 V CA 1.715 64.035 62.300 0.035 0.000 1.143 34 V CB -0.657 31.196 31.823 0.050 0.000 0.726 34 V HN 0.750 nan 8.190 nan 0.000 0.507 35 G N -0.506 108.280 108.800 -0.023 0.000 2.207 35 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 35 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 35 G C 0.140 174.959 174.900 -0.135 0.000 1.053 35 G CA 0.176 45.254 45.100 -0.036 0.000 0.764 35 G HN 0.500 nan 8.290 nan 0.000 0.495 36 L N -1.280 119.843 121.223 -0.168 0.000 3.229 36 L HA 0.330 4.670 4.340 -0.000 0.000 0.286 36 L C 1.432 178.211 176.870 -0.150 0.000 1.239 36 L CA -0.076 54.620 54.840 -0.240 0.000 1.035 36 L CB 0.311 42.157 42.059 -0.354 0.000 1.408 36 L HN 0.421 nan 8.230 nan 0.000 0.593 37 c N -1.548 116.993 118.600 -0.099 0.000 3.310 37 c HA 0.504 5.074 4.570 -0.000 0.000 0.137 37 c C 1.370 175.430 174.090 -0.050 0.000 2.665 37 c CA 0.633 56.919 56.329 -0.071 0.000 0.894 37 c CB 0.024 42.498 42.510 -0.060 0.000 1.354 37 c HN 0.435 nan 8.230 nan 0.000 0.683 38 T N 0.919 115.450 114.554 -0.038 0.000 2.814 38 T HA 0.620 4.970 4.350 -0.000 0.000 0.284 38 T C 0.019 174.894 174.700 0.292 0.000 0.998 38 T CA 0.507 62.745 62.100 0.230 0.000 0.935 38 T CB 0.170 nan 68.868 nan 0.000 1.167 38 T HN 0.932 nan 8.240 nan 0.000 0.545 39 S N -1.105 114.706 115.700 0.186 0.000 2.546 39 S HA 0.618 5.088 4.470 -0.000 0.000 0.274 39 S C -0.048 174.609 174.600 0.095 0.000 1.121 39 S CA -0.262 58.035 58.200 0.161 0.000 0.887 39 S CB 1.726 65.014 63.200 0.147 0.000 1.094 39 S HN 0.435 nan 8.310 nan 0.000 0.474 40 S N 1.296 117.037 115.700 0.068 0.000 2.559 40 S HA 0.311 4.781 4.470 -0.000 0.000 0.226 40 S C -0.099 174.504 174.600 0.004 0.000 1.000 40 S CA -0.450 57.755 58.200 0.009 0.000 0.948 40 S CB -0.423 62.761 63.200 -0.026 0.000 0.870 40 S HN 0.769 nan 8.310 nan 0.000 0.497 41 N N 1.012 119.752 118.700 0.067 0.000 2.443 41 N HA 0.510 5.250 4.740 -0.000 0.000 0.293 41 N C -1.320 174.260 175.510 0.116 0.000 1.159 41 N CA -0.630 52.481 53.050 0.102 0.000 0.904 41 N CB 1.242 39.833 38.487 0.173 0.000 1.214 41 N HN 0.077 nan 8.380 nan 0.000 0.513 42 L N 2.719 124.016 121.223 0.122 0.000 2.329 42 L HA 0.627 4.967 4.340 -0.000 0.000 0.279 42 L C -1.489 175.533 176.870 0.253 0.000 1.014 42 L CA -0.550 54.330 54.840 0.066 0.000 0.814 42 L CB 0.857 42.914 42.059 -0.003 0.000 1.257 42 L HN 0.793 nan 8.230 nan 0.000 0.424 43 W N 5.538 126.849 121.300 0.018 0.000 3.573 43 W HA 0.587 5.247 4.660 -0.000 0.000 0.306 43 W C -2.263 174.257 176.519 0.003 0.000 1.227 43 W CA -0.918 56.456 57.345 0.049 0.000 1.212 43 W CB 0.651 30.137 29.460 0.044 0.000 1.331 43 W HN 0.407 nan 8.180 nan 0.000 0.524 44 V N -0.511 119.637 119.914 0.390 0.000 3.102 44 V HA 0.741 4.860 4.120 -0.000 0.000 0.312 44 V C -2.849 173.451 176.094 0.343 0.000 1.135 44 V CA -3.042 59.377 62.300 0.198 0.000 1.022 44 V CB 1.807 33.633 31.823 0.005 0.000 1.056 44 V HN 0.329 nan 8.190 nan 0.000 0.436 45 P HA 0.342 nan 4.420 nan 0.000 0.272 45 P C -0.545 176.817 177.300 0.104 0.000 1.230 45 P CA 0.202 63.392 63.100 0.149 0.000 0.788 45 P CB 0.858 32.613 31.700 0.091 0.000 0.949 46 S N 0.457 116.162 115.700 0.008 0.000 2.638 46 S HA 0.553 5.023 4.470 -0.000 0.000 0.298 46 S C 1.240 175.742 174.600 -0.163 0.000 1.111 46 S CA -0.218 57.968 58.200 -0.024 0.000 1.027 46 S CB 0.707 63.878 63.200 -0.049 0.000 1.064 46 S HN 0.370 nan 8.310 nan 0.000 0.525 47 A N 2.651 125.364 122.820 -0.179 0.000 2.070 47 A HA 0.112 4.432 4.320 -0.000 0.000 0.220 47 A C 1.917 179.279 177.584 -0.369 0.000 1.159 47 A CA 1.786 53.688 52.037 -0.224 0.000 0.656 47 A CB -1.029 17.860 19.000 -0.185 0.000 0.800 47 A HN 1.016 nan 8.150 nan 0.000 0.453 48 K N -1.117 119.015 120.400 -0.447 0.000 2.476 48 K HA 0.239 4.559 4.320 -0.000 0.000 0.196 48 K C 0.514 176.480 176.600 -1.057 0.000 1.025 48 K CA 0.584 56.370 56.287 -0.835 0.000 1.138 48 K CB -1.650 30.585 32.500 -0.441 0.000 0.860 48 K HN 0.592 nan 8.250 nan 0.000 0.515 49 c N 1.214 119.398 118.600 -0.694 0.000 2.192 49 c HA 0.579 5.149 4.570 -0.000 0.000 0.337 49 c C 1.060 174.809 174.090 -0.568 0.000 1.103 49 c CA -0.785 55.235 56.329 -0.516 0.000 1.581 49 c CB -2.134 40.198 42.510 -0.296 0.000 2.070 49 c HN 0.658 nan 8.230 nan 0.000 0.485 50 Y N 2.384 122.398 120.300 -0.476 0.000 2.389 50 Y HA 0.209 4.758 4.550 -0.000 0.000 0.292 50 Y C 1.436 177.086 175.900 -0.417 0.000 1.117 50 Y CA 0.652 58.374 58.100 -0.630 0.000 1.195 50 Y CB -0.122 37.613 38.460 -1.208 0.000 1.076 50 Y HN 0.622 nan 8.280 nan 0.000 0.548 51 F N -1.057 119.073 119.950 0.300 0.000 2.647 51 F HA 0.317 4.844 4.527 -0.000 0.000 0.300 51 F C 0.377 176.288 175.800 0.185 0.000 1.106 51 F CA -0.364 57.775 58.000 0.233 0.000 1.313 51 F CB 0.373 39.466 39.000 0.154 0.000 1.007 51 F HN -0.287 nan 8.300 nan 0.000 0.536 52 S N 0.577 116.447 115.700 0.283 0.000 2.449 52 S HA 0.487 4.957 4.470 -0.000 0.000 0.310 52 S C 1.483 176.251 174.600 0.280 0.000 1.096 52 S CA -0.335 57.994 58.200 0.216 0.000 1.095 52 S CB 1.263 64.535 63.200 0.121 0.000 1.007 52 S HN 0.219 nan 8.310 nan 0.000 0.474 53 I N 3.191 123.882 120.570 0.202 0.000 2.151 53 I HA -0.128 4.041 4.170 -0.000 0.000 0.243 53 I C 2.548 178.773 176.117 0.180 0.000 1.080 53 I CA 2.546 63.946 61.300 0.166 0.000 1.339 53 I CB -2.022 36.022 38.000 0.073 0.000 1.039 53 I HN 0.915 nan 8.210 nan 0.000 0.409 54 A N -0.600 122.296 122.820 0.126 0.000 1.915 54 A HA -0.342 3.978 4.320 -0.000 0.000 0.220 54 A C 2.454 180.051 177.584 0.023 0.000 1.198 54 A CA 2.282 54.363 52.037 0.074 0.000 0.647 54 A CB -1.693 17.433 19.000 0.210 0.000 0.825 54 A HN 0.853 nan 8.150 nan 0.000 0.456 55 c N -2.494 116.149 118.600 0.071 0.000 2.422 55 c HA -0.046 4.524 4.570 -0.000 0.000 0.286 55 c C 2.212 176.203 174.090 -0.166 0.000 1.412 55 c CA 0.765 57.065 56.329 -0.049 0.000 1.786 55 c CB -1.862 40.547 42.510 -0.168 0.000 1.835 55 c HN 0.690 nan 8.230 nan 0.000 0.533 56 Y N -0.336 119.931 120.300 -0.055 0.000 2.510 56 Y HA 0.197 4.747 4.550 -0.000 0.000 0.273 56 Y C 2.082 177.924 175.900 -0.096 0.000 1.119 56 Y CA 0.551 58.620 58.100 -0.052 0.000 1.286 56 Y CB -0.135 38.308 38.460 -0.027 0.000 1.061 56 Y HN 0.208 nan 8.280 nan 0.000 0.542 57 L N -1.565 119.604 121.223 -0.089 0.000 2.307 57 L HA 0.049 4.389 4.340 -0.000 0.000 0.211 57 L C 0.208 176.903 176.870 -0.291 0.000 1.099 57 L CA 0.489 55.181 54.840 -0.246 0.000 0.816 57 L CB -0.126 41.670 42.059 -0.439 0.000 0.952 57 L HN 0.184 nan 8.230 nan 0.000 0.455 58 H N -2.163 116.916 119.070 0.015 0.000 2.630 58 H HA 0.385 4.941 4.556 -0.000 0.000 0.343 58 H C -0.060 175.252 175.328 -0.026 0.000 1.232 58 H CA -0.972 55.068 56.048 -0.012 0.000 1.294 58 H CB 1.185 30.930 29.762 -0.029 0.000 1.746 58 H HN -0.156 nan 8.280 nan 0.000 0.593 59 S N 0.336 116.112 115.700 0.127 0.000 2.617 59 S HA 0.382 4.852 4.470 -0.000 0.000 0.269 59 S C -0.089 174.532 174.600 0.035 0.000 1.292 59 S CA -0.557 57.674 58.200 0.051 0.000 1.010 59 S CB 0.565 63.789 63.200 0.040 0.000 0.944 59 S HN 0.391 nan 8.310 nan 0.000 0.536 60 R N 0.650 121.155 120.500 0.009 0.000 2.621 60 R HA 0.305 4.645 4.340 -0.000 0.000 0.292 60 R C -1.359 174.972 176.300 0.050 0.000 0.969 60 R CA -0.652 55.451 56.100 0.005 0.000 0.887 60 R CB 1.433 31.681 30.300 -0.087 0.000 1.180 60 R HN 0.719 nan 8.270 nan 0.000 0.450 61 Y N 2.845 123.137 120.300 -0.013 0.000 2.436 61 Y HA 0.174 4.724 4.550 -0.000 0.000 0.343 61 Y C -0.586 175.319 175.900 0.008 0.000 1.008 61 Y CA -0.181 57.926 58.100 0.013 0.000 1.241 61 Y CB 0.656 39.161 38.460 0.074 0.000 1.153 61 Y HN 0.316 nan 8.280 nan 0.000 0.521 62 K N 6.615 126.666 120.400 -0.581 0.000 2.300 62 K HA 0.382 4.702 4.320 -0.000 0.000 0.264 62 K C 0.784 176.917 176.600 -0.779 0.000 1.083 62 K CA 0.070 56.037 56.287 -0.533 0.000 0.958 62 K CB 1.252 33.606 32.500 -0.244 0.000 1.318 62 K HN 0.890 nan 8.250 nan 0.000 0.448 63 A N 2.990 125.247 122.820 -0.938 0.000 1.915 63 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 63 A C 2.092 179.549 177.584 -0.211 0.000 1.198 63 A CA 2.247 53.950 52.037 -0.557 0.000 0.647 63 A CB -0.944 17.941 19.000 -0.191 0.000 0.825 63 A HN 0.847 nan 8.150 nan 0.000 0.456 64 G N -0.543 108.153 108.800 -0.173 0.000 2.653 64 G HA2 0.250 4.210 3.960 -0.000 0.000 0.212 64 G HA3 0.250 4.210 3.960 -0.000 0.000 0.212 64 G C 0.731 175.594 174.900 -0.062 0.000 1.138 64 G CA 0.676 45.724 45.100 -0.085 0.000 0.782 64 G HN 1.061 nan 8.290 nan 0.000 0.535 65 A N -0.384 122.405 122.820 -0.052 0.000 2.598 65 A HA 0.356 4.676 4.320 -0.000 0.000 0.239 65 A C 1.389 178.940 177.584 -0.055 0.000 1.032 65 A CA 1.113 53.120 52.037 -0.050 0.000 0.760 65 A CB -0.302 18.663 19.000 -0.059 0.000 0.946 65 A HN 0.554 nan 8.150 nan 0.000 0.512 66 D N 4.263 124.637 120.400 -0.043 0.000 2.087 66 D HA -0.030 4.610 4.640 -0.000 0.000 0.201 66 D C -0.146 176.124 176.300 -0.051 0.000 0.980 66 D CA 1.735 55.709 54.000 -0.043 0.000 0.849 66 D CB -1.844 38.938 40.800 -0.031 0.000 1.001 66 D HN 0.526 nan 8.370 nan 0.000 0.452 67 P HA -0.081 nan 4.420 nan 0.000 0.218 67 P C 1.593 178.853 177.300 -0.066 0.000 1.148 67 P CA 1.410 64.480 63.100 -0.049 0.000 0.822 67 P CB -0.057 31.621 31.700 -0.036 0.000 0.784 68 M N -1.284 118.272 119.600 -0.074 0.000 2.236 68 M HA -0.054 4.426 4.480 -0.000 0.000 0.266 68 M C 2.106 178.328 176.300 -0.129 0.000 1.070 68 M CA 1.398 56.637 55.300 -0.101 0.000 1.137 68 M CB -1.360 31.174 32.600 -0.110 0.000 1.378 68 M HN -0.045 nan 8.290 nan 0.000 0.426 69 c N -0.420 118.113 118.600 -0.112 0.000 2.432 69 c HA -0.123 4.447 4.570 -0.000 0.000 0.277 69 c C 2.691 176.711 174.090 -0.115 0.000 1.249 69 c CA 1.615 57.877 56.329 -0.113 0.000 1.725 69 c CB -1.221 41.240 42.510 -0.082 0.000 2.028 69 c HN 0.668 nan 8.230 nan 0.000 0.477 70 S N 1.447 117.086 115.700 -0.101 0.000 2.377 70 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 70 S C 2.223 176.719 174.600 -0.174 0.000 1.042 70 S CA 1.965 60.098 58.200 -0.111 0.000 1.086 70 S CB -1.019 62.128 63.200 -0.089 0.000 0.995 70 S HN 0.890 nan 8.310 nan 0.000 0.428 71 A N 0.588 123.303 122.820 -0.175 0.000 1.978 71 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 71 A C 2.508 179.917 177.584 -0.292 0.000 1.170 71 A CA 1.759 53.652 52.037 -0.240 0.000 0.636 71 A CB -1.419 17.494 19.000 -0.146 0.000 0.810 71 A HN 0.792 nan 8.150 nan 0.000 0.448 72 c N -0.424 118.048 118.600 -0.213 0.000 2.432 72 c HA 0.023 4.593 4.570 -0.000 0.000 0.282 72 c C 2.105 176.079 174.090 -0.194 0.000 1.388 72 c CA 1.274 57.486 56.329 -0.195 0.000 1.777 72 c CB -1.152 41.243 42.510 -0.192 0.000 1.882 72 c HN 0.653 nan 8.230 nan 0.000 0.520 73 E N 0.243 120.319 120.200 -0.208 0.000 2.099 73 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 73 E C 2.340 178.777 176.600 -0.271 0.000 0.962 73 E CA 0.892 57.193 56.400 -0.165 0.000 0.826 73 E CB -0.223 29.426 29.700 -0.086 0.000 0.788 73 E HN 0.616 nan 8.360 nan 0.000 0.461 74 M N 1.009 120.329 119.600 -0.466 0.000 2.065 74 M HA -0.177 4.303 4.480 -0.000 0.000 0.259 74 M C 2.565 178.062 176.300 -1.338 0.000 1.069 74 M CA 1.651 56.427 55.300 -0.872 0.000 1.110 74 M CB -0.389 31.560 32.600 -1.085 0.000 1.328 74 M HN 0.138 nan 8.290 nan 0.000 0.405 75 A N -0.353 121.786 122.820 -1.135 0.000 2.032 75 A HA -0.114 4.206 4.320 -0.000 0.000 0.221 75 A C 2.174 179.657 177.584 -0.168 0.000 1.165 75 A CA 1.664 53.356 52.037 -0.574 0.000 0.645 75 A CB -0.927 17.901 19.000 -0.286 0.000 0.807 75 A HN 0.354 nan 8.150 nan 0.000 0.453 76 V N -0.982 118.826 119.914 -0.177 0.000 2.719 76 V HA -0.122 3.998 4.120 -0.000 0.000 0.252 76 V C 2.391 178.504 176.094 0.030 0.000 1.065 76 V CA 1.524 63.803 62.300 -0.036 0.000 1.086 76 V CB -0.005 31.794 31.823 -0.039 0.000 0.700 76 V HN 0.379 nan 8.190 nan 0.000 0.467 77 V N -1.465 118.455 119.914 0.010 0.000 2.446 77 V HA -0.111 4.008 4.120 -0.000 0.000 0.244 77 V C 2.217 178.491 176.094 0.300 0.000 1.039 77 V CA 1.249 63.641 62.300 0.153 0.000 1.045 77 V CB -0.495 31.455 31.823 0.211 0.000 0.681 77 V HN 0.568 nan 8.190 nan 0.000 0.459 78 W N -0.024 121.330 121.300 0.090 0.000 2.332 78 W HA -0.126 4.534 4.660 0.000 0.000 0.321 78 W C 2.543 179.130 176.519 0.114 0.000 1.219 78 W CA 0.969 58.375 57.345 0.102 0.000 1.277 78 W CB -1.516 27.987 29.460 0.072 0.000 1.161 78 W HN 0.213 nan 8.180 nan 0.000 0.476 79 M N 0.369 120.176 119.600 0.345 0.000 2.202 79 M HA -0.250 4.230 4.480 -0.000 0.000 0.262 79 M C 2.261 178.656 176.300 0.158 0.000 1.063 79 M CA 2.265 57.697 55.300 0.220 0.000 1.097 79 M CB -0.784 31.913 32.600 0.162 0.000 1.382 79 M HN 0.186 nan 8.290 nan 0.000 0.413 80 Q N 0.307 120.198 119.800 0.151 0.000 2.079 80 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 80 Q C 1.509 177.575 176.000 0.110 0.000 0.974 80 Q CA 1.462 57.332 55.803 0.112 0.000 0.840 80 Q CB -0.353 28.446 28.738 0.102 0.000 0.898 80 Q HN 0.454 nan 8.270 nan 0.000 0.430 81 N N 0.640 119.429 118.700 0.148 0.000 2.058 81 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 81 N C 1.913 177.466 175.510 0.071 0.000 1.037 81 N CA 1.492 54.611 53.050 0.116 0.000 0.848 81 N CB -0.349 38.229 38.487 0.153 0.000 1.021 81 N HN 0.328 nan 8.380 nan 0.000 0.422 82 Q N 0.889 120.745 119.800 0.094 0.000 2.029 82 Q HA -0.167 4.173 4.340 -0.000 0.000 0.209 82 Q C 2.391 178.403 176.000 0.021 0.000 0.999 82 Q CA 1.350 57.178 55.803 0.041 0.000 0.857 82 Q CB -0.788 28.016 28.738 0.110 0.000 0.926 82 Q HN 0.505 nan 8.270 nan 0.000 0.415 83 L N -1.450 119.801 121.223 0.046 0.000 2.131 83 L HA 0.022 4.362 4.340 -0.000 0.000 0.210 83 L C 2.046 178.927 176.870 0.019 0.000 1.092 83 L CA 1.968 56.827 54.840 0.032 0.000 0.759 83 L CB -1.003 41.081 42.059 0.041 0.000 0.903 83 L HN -0.005 nan 8.230 nan 0.000 0.435 84 A N -0.788 122.046 122.820 0.024 0.000 2.258 84 A HA 0.038 4.358 4.320 -0.000 0.000 0.206 84 A C 1.691 179.274 177.584 -0.001 0.000 1.222 84 A CA 0.594 52.640 52.037 0.016 0.000 0.822 84 A CB -0.571 18.445 19.000 0.027 0.000 0.804 84 A HN 0.662 nan 8.150 nan 0.000 0.483 85 Q N -1.077 118.714 119.800 -0.015 0.000 2.112 85 Q HA 0.160 4.500 4.340 -0.000 0.000 0.222 85 Q C 0.317 176.296 176.000 -0.036 0.000 0.798 85 Q CA -0.206 55.576 55.803 -0.036 0.000 1.060 85 Q CB 0.480 29.177 28.738 -0.069 0.000 1.184 85 Q HN 0.591 nan 8.270 nan 0.000 0.475 86 N N 0.444 119.132 118.700 -0.020 0.000 3.158 86 N HA -0.236 4.504 4.740 -0.000 0.000 0.224 86 N C -0.432 175.068 175.510 -0.017 0.000 0.158 86 N CA 1.617 54.657 53.050 -0.016 0.000 3.883 86 N CB -0.819 37.658 38.487 -0.018 0.000 1.031 86 N HN 0.196 nan 8.380 nan 0.000 0.236 87 K N 3.515 123.899 120.400 -0.027 0.000 2.166 87 K HA 0.091 4.411 4.320 -0.000 0.000 0.258 87 K C 1.230 177.821 176.600 -0.015 0.000 1.207 87 K CA 1.047 57.319 56.287 -0.025 0.000 1.227 87 K CB -0.540 31.937 32.500 -0.038 0.000 0.872 87 K HN 0.600 nan 8.250 nan 0.000 0.426 88 T N 0.551 115.104 114.554 -0.003 0.000 3.699 88 T HA -0.000 4.349 4.350 -0.000 0.000 0.195 88 T C 0.797 175.506 174.700 0.015 0.000 0.717 88 T CA 0.976 63.081 62.100 0.009 0.000 2.349 88 T CB -0.141 68.734 68.868 0.012 0.000 2.324 88 T HN 0.548 nan 8.240 nan 0.000 0.330 89 Q N -1.774 118.036 119.800 0.016 0.000 1.202 89 Q HA -0.185 4.155 4.340 -0.000 0.000 0.374 89 Q C 1.003 177.019 176.000 0.027 0.000 1.006 89 Q CA 2.476 58.290 55.803 0.018 0.000 0.589 89 Q CB -2.227 26.519 28.738 0.013 0.000 4.807 89 Q HN 1.898 nan 8.270 nan 0.000 0.528 90 D N 0.347 120.763 120.400 0.027 0.000 2.363 90 D HA 0.405 5.045 4.640 -0.000 0.000 0.220 90 D C 1.982 178.308 176.300 0.045 0.000 0.994 90 D CA 1.066 55.086 54.000 0.034 0.000 0.890 90 D CB -0.219 40.598 40.800 0.028 0.000 0.906 90 D HN 0.601 nan 8.370 nan 0.000 0.530 91 L N 0.375 121.621 121.223 0.038 0.000 1.970 91 L HA -0.077 4.262 4.340 -0.000 0.000 0.212 91 L C 2.741 179.654 176.870 0.072 0.000 1.071 91 L CA 1.326 56.192 54.840 0.044 0.000 0.751 91 L CB -0.524 41.545 42.059 0.017 0.000 0.889 91 L HN 0.339 nan 8.230 nan 0.000 0.432 92 I N -1.166 119.441 120.570 0.062 0.000 2.091 92 I HA -0.345 3.825 4.170 -0.000 0.000 0.239 92 I C 2.266 178.465 176.117 0.137 0.000 1.061 92 I CA 1.236 62.592 61.300 0.094 0.000 1.317 92 I CB -0.408 37.636 38.000 0.073 0.000 1.031 92 I HN 0.212 nan 8.210 nan 0.000 0.401 93 L N 1.199 122.485 121.223 0.104 0.000 2.549 93 L HA -0.175 4.165 4.340 -0.000 0.000 0.230 93 L C 2.106 179.038 176.870 0.102 0.000 1.162 93 L CA 2.310 57.213 54.840 0.104 0.000 0.834 93 L CB -1.436 40.669 42.059 0.075 0.000 0.947 93 L HN 0.370 nan 8.230 nan 0.000 0.452 94 D N -2.750 117.713 120.400 0.106 0.000 2.277 94 D HA -0.185 4.455 4.640 -0.000 0.000 0.209 94 D C 1.988 178.362 176.300 0.123 0.000 0.970 94 D CA 0.638 54.694 54.000 0.094 0.000 0.874 94 D CB -0.709 40.136 40.800 0.076 0.000 0.982 94 D HN 0.449 nan 8.370 nan 0.000 0.504 95 Y N 0.398 120.705 120.300 0.012 0.000 2.200 95 Y HA -0.044 4.506 4.550 -0.000 0.000 0.290 95 Y C 2.629 178.522 175.900 -0.011 0.000 1.137 95 Y CA 1.468 59.559 58.100 -0.016 0.000 1.163 95 Y CB -0.104 38.342 38.460 -0.023 0.000 0.988 95 Y HN 0.106 nan 8.280 nan 0.000 0.518 96 V N 1.006 120.996 119.914 0.126 0.000 2.219 96 V HA -0.409 3.711 4.120 -0.000 0.000 0.248 96 V C 2.061 178.198 176.094 0.073 0.000 1.053 96 V CA 2.636 65.019 62.300 0.138 0.000 1.009 96 V CB -0.821 31.140 31.823 0.229 0.000 0.636 96 V HN 0.542 nan 8.190 nan 0.000 0.445 97 N N -0.441 118.303 118.700 0.073 0.000 2.192 97 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 97 N C 1.908 177.414 175.510 -0.008 0.000 1.013 97 N CA 1.806 54.886 53.050 0.050 0.000 0.863 97 N CB -0.218 38.297 38.487 0.048 0.000 0.990 97 N HN 0.577 nan 8.380 nan 0.000 0.430 98 Q N -0.274 119.488 119.800 -0.064 0.000 2.311 98 Q HA 0.096 4.436 4.340 -0.000 0.000 0.203 98 Q C 1.968 177.826 176.000 -0.237 0.000 0.954 98 Q CA 0.643 56.372 55.803 -0.123 0.000 0.885 98 Q CB -0.590 28.081 28.738 -0.110 0.000 0.963 98 Q HN 0.633 nan 8.270 nan 0.000 0.471 99 L N -0.256 120.763 121.223 -0.340 0.000 2.240 99 L HA 0.039 4.379 4.340 -0.000 0.000 0.211 99 L C 2.579 179.302 176.870 -0.244 0.000 1.106 99 L CA 0.684 55.220 54.840 -0.506 0.000 0.793 99 L CB -0.339 41.179 42.059 -0.901 0.000 0.927 99 L HN 0.453 nan 8.230 nan 0.000 0.446 100 c N 0.440 119.025 118.600 -0.025 0.000 2.430 100 c HA -0.120 4.450 4.570 -0.000 0.000 0.288 100 c C 2.489 176.596 174.090 0.029 0.000 1.448 100 c CA 1.337 57.721 56.329 0.091 0.000 1.784 100 c CB -2.177 40.396 42.510 0.105 0.000 1.776 100 c HN 0.728 nan 8.230 nan 0.000 0.547 101 N N -0.336 118.345 118.700 -0.032 0.000 2.205 101 N HA 0.055 4.795 4.740 -0.000 0.000 0.201 101 N C 1.612 177.091 175.510 -0.052 0.000 1.128 101 N CA -0.085 52.947 53.050 -0.030 0.000 0.867 101 N CB -0.147 38.320 38.487 -0.033 0.000 0.996 101 N HN 0.346 nan 8.380 nan 0.000 0.503 102 R N 0.363 120.804 120.500 -0.098 0.000 2.173 102 R HA 0.227 4.567 4.340 -0.000 0.000 0.208 102 R C 0.393 176.645 176.300 -0.081 0.000 1.035 102 R CA -0.357 55.668 56.100 -0.125 0.000 1.004 102 R CB -0.840 29.317 30.300 -0.238 0.000 0.917 102 R HN 0.323 nan 8.270 nan 0.000 0.462 103 L N 4.356 125.561 121.223 -0.031 0.000 2.769 103 L HA -0.127 4.213 4.340 -0.000 0.000 0.293 103 L C -1.215 175.657 176.870 0.003 0.000 1.224 103 L CA 0.415 55.269 54.840 0.024 0.000 0.906 103 L CB -0.497 41.602 42.059 0.067 0.000 1.193 103 L HN 0.050 nan 8.230 nan 0.000 0.488 104 P HA -0.155 nan 4.420 nan 0.000 0.296 104 P C -0.186 177.116 177.300 0.004 0.000 1.407 104 P CA -0.265 62.836 63.100 0.001 0.000 0.793 104 P CB 0.109 31.810 31.700 0.001 0.000 1.675 105 E N -0.757 119.497 120.200 0.090 0.000 1.055 105 E HA -0.196 4.154 4.350 -0.000 0.000 0.364 105 E C -0.953 175.721 176.600 0.124 0.000 1.205 105 E CA 0.214 56.625 56.400 0.018 0.000 1.369 105 E CB -0.849 28.838 29.700 -0.022 0.000 0.324 105 E HN 0.280 nan 8.360 nan 0.000 0.364 106 F N 2.361 122.284 119.950 -0.046 0.000 2.650 106 F HA 0.705 5.232 4.527 -0.000 0.000 0.320 106 F C -0.508 175.294 175.800 0.004 0.000 1.091 106 F CA -1.427 56.559 58.000 -0.023 0.000 0.962 106 F CB 0.945 39.911 39.000 -0.057 0.000 1.363 106 F HN 0.069 nan 8.300 nan 0.000 0.482 107 I N 1.363 122.096 120.570 0.272 0.000 2.331 107 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 107 I C -0.467 175.809 176.117 0.265 0.000 0.998 107 I CA -0.441 60.947 61.300 0.146 0.000 1.267 107 I CB 1.553 39.615 38.000 0.104 0.000 1.386 107 I HN 0.701 nan 8.210 nan 0.000 0.476 108 E N 5.516 125.800 120.200 0.139 0.000 2.014 108 E HA 0.426 4.776 4.350 -0.000 0.000 0.275 108 E C -0.353 176.285 176.600 0.063 0.000 0.997 108 E CA -0.622 55.896 56.400 0.196 0.000 0.804 108 E CB 1.098 30.896 29.700 0.163 0.000 1.090 108 E HN 0.741 nan 8.360 nan 0.000 0.401 109 A N 3.398 126.252 122.820 0.057 0.000 2.488 109 A HA 0.326 4.646 4.320 -0.000 0.000 0.249 109 A C 0.994 178.507 177.584 -0.118 0.000 1.083 109 A CA 0.799 52.773 52.037 -0.104 0.000 0.768 109 A CB 0.493 19.348 19.000 -0.241 0.000 1.017 109 A HN 0.870 nan 8.150 nan 0.000 0.496 110 T N 0.274 114.737 114.554 -0.151 0.000 2.990 110 T HA 0.553 4.902 4.350 -0.000 0.000 0.250 110 T C 0.767 175.379 174.700 -0.147 0.000 1.041 110 T CA 1.651 63.647 62.100 -0.173 0.000 1.010 110 T CB -0.142 68.645 68.868 -0.136 0.000 1.003 110 T HN 1.375 nan 8.240 nan 0.000 0.499 111 K N 1.230 121.547 120.400 -0.139 0.000 2.525 111 K HA 0.718 5.037 4.320 -0.000 0.000 0.254 111 K C -1.387 175.106 176.600 -0.179 0.000 0.934 111 K CA -0.619 55.611 56.287 -0.096 0.000 0.802 111 K CB 0.834 33.313 32.500 -0.035 0.000 1.295 111 K HN 0.311 nan 8.250 nan 0.000 0.433 112 E N 3.131 123.248 120.200 -0.137 0.000 4.129 112 E HA 0.181 4.531 4.350 -0.000 0.000 0.222 112 E C -2.567 174.081 176.600 0.080 0.000 1.179 112 E CA -1.511 54.738 56.400 -0.251 0.000 1.334 112 E CB 1.525 30.983 29.700 -0.404 0.000 1.202 112 E HN 0.507 nan 8.360 nan 0.000 0.428 113 P HA 0.213 nan 4.420 nan 0.000 0.276 113 P C 0.066 177.528 177.300 0.270 0.000 1.253 113 P CA 0.341 63.547 63.100 0.177 0.000 0.766 113 P CB 1.341 33.104 31.700 0.106 0.000 0.845 114 G N 2.833 111.781 108.800 0.247 0.000 2.351 114 G HA2 0.067 4.027 3.960 -0.000 0.000 0.296 114 G HA3 0.067 4.027 3.960 -0.000 0.000 0.296 114 G C -0.053 174.888 174.900 0.069 0.000 1.685 114 G CA -0.633 44.555 45.100 0.146 0.000 0.936 114 G HN 0.367 nan 8.290 nan 0.000 0.714 115 I N 1.676 122.250 120.570 0.006 0.000 2.454 115 I HA 0.088 4.258 4.170 -0.000 0.000 0.254 115 I C 2.759 178.839 176.117 -0.062 0.000 1.156 115 I CA 3.177 64.474 61.300 -0.004 0.000 1.433 115 I CB -0.450 37.547 38.000 -0.005 0.000 1.082 115 I HN 0.934 nan 8.210 nan 0.000 0.432 116 T N -1.545 112.889 114.554 -0.200 0.000 2.962 116 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 116 T C 1.588 176.028 174.700 -0.434 0.000 1.088 116 T CA 1.675 63.575 62.100 -0.334 0.000 1.127 116 T CB -0.728 67.852 68.868 -0.479 0.000 0.883 116 T HN 0.322 nan 8.240 nan 0.000 0.493 117 F N -0.368 119.624 119.950 0.071 0.000 2.622 117 F HA 0.333 4.860 4.527 -0.000 0.000 0.288 117 F C 2.036 177.920 175.800 0.141 0.000 1.120 117 F CA -0.401 57.632 58.000 0.054 0.000 1.423 117 F CB 0.122 39.175 39.000 0.090 0.000 1.127 117 F HN 0.041 nan 8.300 nan 0.000 0.588 118 L N 0.238 121.584 121.223 0.205 0.000 1.994 118 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 118 L C 2.066 178.993 176.870 0.096 0.000 1.071 118 L CA 1.343 56.258 54.840 0.125 0.000 0.745 118 L CB -0.508 41.599 42.059 0.080 0.000 0.892 118 L HN 0.127 nan 8.230 nan 0.000 0.431 119 V N -2.844 117.119 119.914 0.081 0.000 3.331 119 V HA 0.433 4.553 4.120 -0.000 0.000 0.332 119 V C 0.681 176.834 176.094 0.098 0.000 1.341 119 V CA -0.393 61.952 62.300 0.074 0.000 1.218 119 V CB -0.950 30.902 31.823 0.049 0.000 1.152 119 V HN 0.189 nan 8.190 nan 0.000 0.445 120 A N 0.233 123.129 122.820 0.127 0.000 2.363 120 A HA 0.682 5.002 4.320 -0.000 0.000 0.270 120 A C 1.179 178.832 177.584 0.115 0.000 1.121 120 A CA 0.208 52.263 52.037 0.031 0.000 0.800 120 A CB 0.778 19.542 19.000 -0.393 0.000 1.052 120 A HN 0.791 nan 8.150 nan 0.000 0.493 121 K N 1.910 122.411 120.400 0.168 0.000 2.417 121 K HA 0.430 4.750 4.320 -0.000 0.000 0.196 121 K C -0.083 176.631 176.600 0.190 0.000 1.023 121 K CA 0.853 57.245 56.287 0.175 0.000 1.122 121 K CB -0.701 31.896 32.500 0.162 0.000 0.850 121 K HN 1.066 nan 8.250 nan 0.000 0.521 122 F N -2.649 117.255 119.950 -0.076 0.000 2.577 122 F HA 0.657 5.184 4.527 -0.000 0.000 0.318 122 F C -0.052 175.525 175.800 -0.371 0.000 1.065 122 F CA -1.724 56.176 58.000 -0.166 0.000 0.929 122 F CB 1.637 40.550 39.000 -0.145 0.000 1.237 122 F HN -0.160 nan 8.300 nan 0.000 0.468 123 D N 1.127 121.418 120.400 -0.181 0.000 2.197 123 D HA 0.257 4.897 4.640 -0.000 0.000 0.212 123 D C 0.911 177.002 176.300 -0.348 0.000 0.963 123 D CA 1.258 55.076 54.000 -0.303 0.000 0.864 123 D CB 0.028 40.761 40.800 -0.111 0.000 1.009 123 D HN 0.780 nan 8.370 nan 0.000 0.479 124 G N -0.408 108.204 108.800 -0.313 0.000 3.086 124 G HA2 0.600 4.560 3.960 -0.000 0.000 0.282 124 G HA3 0.600 4.560 3.960 -0.000 0.000 0.282 124 G C -1.323 173.172 174.900 -0.675 0.000 1.343 124 G CA -0.387 44.218 45.100 -0.825 0.000 0.895 124 G HN -0.061 nan 8.290 nan 0.000 0.557 125 I N 0.592 120.562 120.570 -1.001 0.000 2.533 125 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 125 I C -1.037 174.856 176.117 -0.372 0.000 1.056 125 I CA -0.490 60.468 61.300 -0.571 0.000 1.057 125 I CB 1.653 39.404 38.000 -0.415 0.000 1.240 125 I HN 0.370 nan 8.210 nan 0.000 0.423 126 L N 5.618 126.706 121.223 -0.224 0.000 2.335 126 L HA 0.590 4.930 4.340 -0.000 0.000 0.268 126 L C 0.621 177.437 176.870 -0.090 0.000 1.037 126 L CA -0.347 54.406 54.840 -0.145 0.000 0.895 126 L CB 0.886 42.868 42.059 -0.128 0.000 1.266 126 L HN 0.775 nan 8.230 nan 0.000 0.439 127 G N 3.210 111.979 108.800 -0.052 0.000 2.432 127 G HA2 0.267 4.227 3.960 -0.000 0.000 0.239 127 G HA3 0.267 4.227 3.960 -0.000 0.000 0.239 127 G C 0.135 175.009 174.900 -0.044 0.000 1.291 127 G CA -0.342 44.747 45.100 -0.017 0.000 0.863 127 G HN 0.532 nan 8.290 nan 0.000 0.560 128 L N 2.238 123.440 121.223 -0.035 0.000 3.135 128 L HA 0.313 4.653 4.340 -0.000 0.000 0.279 128 L C 1.654 178.587 176.870 0.105 0.000 1.200 128 L CA 0.035 54.830 54.840 -0.075 0.000 1.016 128 L CB 0.081 42.003 42.059 -0.229 0.000 1.391 128 L HN 0.672 nan 8.230 nan 0.000 0.588 129 G N -1.257 107.591 108.800 0.080 0.000 2.489 129 G HA2 0.238 4.198 3.960 -0.000 0.000 0.271 129 G HA3 0.238 4.198 3.960 -0.000 0.000 0.271 129 G C -0.464 174.346 174.900 -0.151 0.000 1.427 129 G CA -0.360 44.728 45.100 -0.020 0.000 1.057 129 G HN -0.021 nan 8.290 nan 0.000 0.532 130 F N -1.159 118.792 119.950 0.003 0.000 2.377 130 F HA 0.493 5.021 4.527 0.001 0.000 0.328 130 F C 1.877 177.664 175.800 -0.022 0.000 1.094 130 F CA -0.156 57.901 58.000 0.095 0.000 1.093 130 F CB 1.520 40.539 39.000 0.031 0.000 1.214 130 F HN 0.558 nan 8.300 nan 0.000 0.518 131 K N 1.042 121.538 120.400 0.161 0.000 2.211 131 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 131 K C 1.779 178.403 176.600 0.040 0.000 1.047 131 K CA 1.730 58.007 56.287 -0.018 0.000 0.935 131 K CB -1.824 30.674 32.500 -0.004 0.000 0.728 131 K HN 0.815 nan 8.250 nan 0.000 0.452 132 E N 0.825 121.077 120.200 0.088 0.000 2.284 132 E HA -0.103 4.247 4.350 -0.000 0.000 0.200 132 E C 1.757 178.331 176.600 -0.042 0.000 1.008 132 E CA 1.753 58.160 56.400 0.011 0.000 0.829 132 E CB -0.941 28.745 29.700 -0.022 0.000 0.744 132 E HN 1.092 nan 8.360 nan 0.000 0.491 133 I N -3.954 116.581 120.570 -0.059 0.000 4.154 133 I HA 0.358 4.528 4.170 -0.000 0.000 0.334 133 I C 1.137 177.226 176.117 -0.047 0.000 1.371 133 I CA -0.249 60.988 61.300 -0.105 0.000 1.110 133 I CB 0.919 38.764 38.000 -0.259 0.000 1.085 133 I HN 0.052 nan 8.210 nan 0.000 0.398 134 S N 2.371 118.052 115.700 -0.032 0.000 2.537 134 S HA 0.413 4.883 4.470 -0.000 0.000 0.286 134 S C 0.377 174.970 174.600 -0.011 0.000 1.299 134 S CA -0.125 58.060 58.200 -0.025 0.000 1.067 134 S CB 0.620 63.785 63.200 -0.058 0.000 0.864 134 S HN 0.350 nan 8.310 nan 0.000 0.494 135 V N 4.220 124.139 119.914 0.008 0.000 2.485 135 V HA 0.484 4.604 4.120 -0.000 0.000 0.287 135 V C 1.448 177.540 176.094 -0.003 0.000 1.022 135 V CA 0.269 62.574 62.300 0.007 0.000 1.067 135 V CB -0.617 31.217 31.823 0.018 0.000 0.967 135 V HN 1.614 nan 8.190 nan 0.000 0.479 136 G N 4.018 112.813 108.800 -0.009 0.000 2.295 136 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.287 136 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.287 136 G C 0.474 175.365 174.900 -0.015 0.000 1.055 136 G CA 0.253 45.346 45.100 -0.013 0.000 0.922 136 G HN 1.363 nan 8.290 nan 0.000 0.503 137 K N -1.829 118.563 120.400 -0.014 0.000 3.585 137 K HA -0.187 4.133 4.320 -0.000 0.000 0.272 137 K C 1.173 177.759 176.600 -0.024 0.000 0.828 137 K CA 1.231 57.508 56.287 -0.016 0.000 0.631 137 K CB -1.541 30.957 32.500 -0.004 0.000 1.636 137 K HN 1.618 nan 8.250 nan 0.000 0.448 138 A N 0.185 122.985 122.820 -0.034 0.000 2.351 138 A HA 0.385 4.705 4.320 -0.000 0.000 0.257 138 A C 0.437 177.968 177.584 -0.087 0.000 1.087 138 A CA -0.593 51.420 52.037 -0.041 0.000 0.798 138 A CB 0.803 19.789 19.000 -0.023 0.000 1.033 138 A HN 0.135 nan 8.150 nan 0.000 0.488 139 V N 3.412 123.275 119.914 -0.086 0.000 2.408 139 V HA 0.218 4.338 4.120 -0.000 0.000 0.267 139 V C -2.107 173.862 176.094 -0.210 0.000 1.047 139 V CA -1.317 60.888 62.300 -0.158 0.000 0.937 139 V CB 0.499 32.304 31.823 -0.029 0.000 0.999 139 V HN 0.748 nan 8.190 nan 0.000 0.472 140 P HA -0.014 nan 4.420 nan 0.000 0.270 140 P C 1.141 178.372 177.300 -0.114 0.000 1.216 140 P CA 0.078 63.026 63.100 -0.254 0.000 0.788 140 P CB 0.563 32.048 31.700 -0.359 0.000 0.883 141 V N 0.773 120.640 119.914 -0.078 0.000 2.759 141 V HA -0.183 3.936 4.120 -0.000 0.000 0.256 141 V C 1.847 177.905 176.094 -0.060 0.000 1.080 141 V CA 1.343 63.586 62.300 -0.095 0.000 1.101 141 V CB -1.175 30.553 31.823 -0.157 0.000 0.698 141 V HN 0.753 nan 8.190 nan 0.000 0.477 142 W N -0.023 121.159 121.300 -0.197 0.000 2.407 142 W HA -0.197 4.463 4.660 -0.001 0.000 0.305 142 W C 2.367 178.884 176.519 -0.004 0.000 1.196 142 W CA 1.188 58.441 57.345 -0.153 0.000 1.311 142 W CB -0.277 29.121 29.460 -0.104 0.000 1.135 142 W HN 0.310 nan 8.180 nan 0.000 0.514 143 Y N 1.470 121.617 120.300 -0.256 0.000 2.224 143 Y HA -0.195 4.355 4.550 -0.000 0.000 0.289 143 Y C 2.475 178.209 175.900 -0.278 0.000 1.146 143 Y CA 1.325 59.236 58.100 -0.314 0.000 1.182 143 Y CB -1.031 37.375 38.460 -0.089 0.000 0.983 143 Y HN -0.092 nan 8.280 nan 0.000 0.524 144 K N -0.547 119.827 120.400 -0.043 0.000 2.228 144 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 144 K C 2.020 178.523 176.600 -0.162 0.000 1.051 144 K CA 0.748 56.985 56.287 -0.083 0.000 0.960 144 K CB -0.377 32.089 32.500 -0.058 0.000 0.743 144 K HN 0.406 nan 8.250 nan 0.000 0.458 145 M N 0.811 120.262 119.600 -0.248 0.000 2.132 145 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 145 M C 2.863 178.961 176.300 -0.337 0.000 1.065 145 M CA 1.663 56.794 55.300 -0.282 0.000 1.122 145 M CB -0.735 31.664 32.600 -0.335 0.000 1.365 145 M HN 0.138 nan 8.290 nan 0.000 0.411 146 I N 0.369 120.626 120.570 -0.521 0.000 2.142 146 I HA -0.201 3.969 4.170 -0.000 0.000 0.240 146 I C 2.460 178.440 176.117 -0.229 0.000 1.078 146 I CA 2.767 63.787 61.300 -0.467 0.000 1.343 146 I CB -2.054 35.569 38.000 -0.630 0.000 1.046 146 I HN 0.474 nan 8.210 nan 0.000 0.405 147 E N 0.245 120.338 120.200 -0.179 0.000 2.038 147 E HA -0.334 4.016 4.350 -0.000 0.000 0.195 147 E C 1.921 178.474 176.600 -0.077 0.000 1.000 147 E CA 1.579 57.922 56.400 -0.095 0.000 0.803 147 E CB -1.137 28.529 29.700 -0.058 0.000 0.750 147 E HN 0.914 nan 8.360 nan 0.000 0.448 148 Q N -0.858 118.891 119.800 -0.086 0.000 2.431 148 Q HA 0.336 4.676 4.340 -0.000 0.000 0.210 148 Q C 1.131 177.094 176.000 -0.062 0.000 0.958 148 Q CA 0.172 55.937 55.803 -0.063 0.000 0.957 148 Q CB 0.097 28.799 28.738 -0.060 0.000 1.007 148 Q HN 0.672 nan 8.270 nan 0.000 0.511 149 G N 1.096 109.851 108.800 -0.075 0.000 2.356 149 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.296 149 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.296 149 G C 0.472 175.343 174.900 -0.049 0.000 1.022 149 G CA -0.035 45.030 45.100 -0.058 0.000 0.961 149 G HN 0.278 nan 8.290 nan 0.000 0.510 150 L N -1.127 120.053 121.223 -0.073 0.000 2.131 150 L HA 0.204 4.544 4.340 -0.000 0.000 0.206 150 L C 1.678 178.539 176.870 -0.015 0.000 1.087 150 L CA 1.004 55.815 54.840 -0.049 0.000 0.767 150 L CB -0.661 41.352 42.059 -0.077 0.000 0.917 150 L HN 0.223 nan 8.230 nan 0.000 0.441 151 V N -0.877 119.014 119.914 -0.038 0.000 2.435 151 V HA 0.265 4.385 4.120 -0.000 0.000 0.290 151 V C 1.133 177.246 176.094 0.032 0.000 1.030 151 V CA -0.098 62.224 62.300 0.036 0.000 0.881 151 V CB 1.828 33.676 31.823 0.042 0.000 0.983 151 V HN 0.148 nan 8.190 nan 0.000 0.445 152 S N 2.303 118.052 115.700 0.081 0.000 2.341 152 S HA -0.029 4.441 4.470 -0.000 0.000 0.216 152 S C 0.662 175.327 174.600 0.107 0.000 1.034 152 S CA 0.660 58.903 58.200 0.072 0.000 0.964 152 S CB -0.010 63.230 63.200 0.067 0.000 0.882 152 S HN 0.903 nan 8.310 nan 0.000 0.469 153 D N 2.637 123.133 120.400 0.161 0.000 2.280 153 D HA 0.201 4.840 4.640 -0.000 0.000 0.243 153 D C -2.492 174.018 176.300 0.351 0.000 1.129 153 D CA -2.335 51.787 54.000 0.203 0.000 0.848 153 D CB 1.215 42.118 40.800 0.172 0.000 1.107 153 D HN 0.063 nan 8.370 nan 0.000 0.471 154 P HA 0.055 nan 4.420 nan 0.000 0.231 154 P C -0.835 176.960 177.300 0.825 0.000 1.756 154 P CA -0.093 63.440 63.100 0.721 0.000 0.990 154 P CB 0.010 32.063 31.700 0.588 0.000 1.973 155 V N 3.416 123.732 119.914 0.669 0.000 2.777 155 V HA 0.477 4.597 4.120 -0.000 0.000 0.306 155 V C -0.382 175.825 176.094 0.188 0.000 1.112 155 V CA -0.699 61.763 62.300 0.268 0.000 0.917 155 V CB 1.913 33.828 31.823 0.154 0.000 1.018 155 V HN 0.222 nan 8.190 nan 0.000 0.426 156 F N 2.171 122.035 119.950 -0.143 0.000 2.551 156 F HA 0.945 5.472 4.527 -0.000 0.000 0.316 156 F C -0.041 175.689 175.800 -0.117 0.000 1.089 156 F CA -0.812 57.050 58.000 -0.230 0.000 0.915 156 F CB 2.016 40.736 39.000 -0.467 0.000 1.186 156 F HN 0.431 nan 8.300 nan 0.000 0.456 157 S N 1.782 117.462 115.700 -0.033 0.000 2.568 157 S HA 0.759 5.229 4.470 -0.000 0.000 0.293 157 S C -1.536 172.991 174.600 -0.122 0.000 1.089 157 S CA -0.655 57.504 58.200 -0.069 0.000 0.945 157 S CB 1.606 64.767 63.200 -0.065 0.000 1.077 157 S HN 0.567 nan 8.310 nan 0.000 0.485 158 F N 2.015 121.840 119.950 -0.209 0.000 2.382 158 F HA 0.442 4.969 4.527 -0.000 0.000 0.361 158 F C -0.877 174.826 175.800 -0.161 0.000 1.109 158 F CA -0.474 57.456 58.000 -0.116 0.000 1.031 158 F CB 1.248 40.283 39.000 0.058 0.000 1.234 158 F HN 0.802 nan 8.300 nan 0.000 0.445 159 W N 8.119 129.320 121.300 -0.166 0.000 2.309 159 W HA 0.571 5.231 4.660 -0.000 0.000 0.332 159 W C -1.680 174.770 176.519 -0.114 0.000 0.962 159 W CA -1.411 55.855 57.345 -0.132 0.000 1.497 159 W CB 0.529 29.802 29.460 -0.311 0.000 1.308 159 W HN 0.277 nan 8.180 nan 0.000 0.384 160 L N 7.138 128.235 121.223 -0.211 0.000 2.314 160 L HA 0.306 4.646 4.340 -0.000 0.000 0.275 160 L C 0.515 177.088 176.870 -0.495 0.000 1.068 160 L CA -0.123 54.520 54.840 -0.328 0.000 0.894 160 L CB 0.117 42.132 42.059 -0.074 0.000 1.275 160 L HN 0.519 nan 8.230 nan 0.000 0.432 161 N N 1.278 119.400 118.700 -0.962 0.000 1.973 161 N HA -0.030 4.710 4.740 -0.000 0.000 0.219 161 N C 0.200 175.049 175.510 -1.103 0.000 1.447 161 N CA 0.033 52.607 53.050 -0.792 0.000 0.825 161 N CB 0.502 38.741 38.487 -0.413 0.000 1.096 161 N HN 0.462 nan 8.380 nan 0.000 0.595 162 R N 1.090 120.780 120.500 -1.349 0.000 2.446 162 R HA 0.328 4.668 4.340 -0.000 0.000 0.325 162 R C 0.693 176.716 176.300 -0.462 0.000 0.997 162 R CA 0.879 56.398 56.100 -0.968 0.000 1.010 162 R CB -1.102 28.728 30.300 -0.783 0.000 0.946 162 R HN 0.594 nan 8.270 nan 0.000 0.422 163 H N 0.367 119.387 119.070 -0.082 0.000 2.258 163 H HA 0.764 5.320 4.556 -0.000 0.000 0.185 163 H C 0.889 176.223 175.328 0.010 0.000 0.986 163 H CA 0.494 56.518 56.048 -0.040 0.000 1.166 163 H CB -0.286 29.457 29.762 -0.032 0.000 1.161 163 H HN 1.069 nan 8.280 nan 0.000 0.420 170 G N -1.514 107.077 108.800 -0.349 0.000 2.815 170 G HA2 0.717 4.677 3.960 -0.000 0.000 0.305 170 G HA3 0.717 4.677 3.960 -0.000 0.000 0.305 170 G C -1.673 173.049 174.900 -0.296 0.000 1.277 170 G CA 0.225 45.044 45.100 -0.468 0.000 0.795 170 G HN 0.871 nan 8.290 nan 0.000 0.528 171 E N -1.052 119.030 120.200 -0.197 0.000 2.388 171 E HA 0.494 4.844 4.350 -0.000 0.000 0.289 171 E C -1.551 174.961 176.600 -0.147 0.000 0.944 171 E CA -0.592 55.784 56.400 -0.040 0.000 0.792 171 E CB 1.910 31.756 29.700 0.244 0.000 1.239 171 E HN 0.496 nan 8.360 nan 0.000 0.412 172 I N 4.857 125.253 120.570 -0.289 0.000 2.474 172 I HA 0.506 4.676 4.170 -0.000 0.000 0.294 172 I C -0.479 175.356 176.117 -0.470 0.000 1.005 172 I CA -0.959 59.970 61.300 -0.618 0.000 1.113 172 I CB 1.621 39.037 38.000 -0.974 0.000 1.289 172 I HN 0.429 nan 8.210 nan 0.000 0.436 173 I N 5.311 125.631 120.570 -0.417 0.000 2.436 173 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 173 I C -0.915 175.044 176.117 -0.263 0.000 1.010 173 I CA -0.326 60.837 61.300 -0.229 0.000 1.098 173 I CB 1.593 39.590 38.000 -0.006 0.000 1.266 173 I HN 0.342 nan 8.210 nan 0.000 0.434 174 F N 3.934 123.946 119.950 0.105 0.000 2.420 174 F HA 0.590 5.117 4.527 -0.000 0.000 0.342 174 F C 1.200 177.161 175.800 0.268 0.000 1.113 174 F CA 0.018 58.153 58.000 0.225 0.000 1.059 174 F CB 1.841 40.985 39.000 0.240 0.000 1.128 174 F HN 0.718 nan 8.300 nan 0.000 0.475 175 G N 1.373 110.503 108.800 0.550 0.000 2.231 175 G HA2 0.147 4.107 3.960 -0.000 0.000 0.206 175 G HA3 0.147 4.107 3.960 -0.000 0.000 0.206 175 G C 0.337 175.396 174.900 0.265 0.000 0.996 175 G CA -0.261 45.069 45.100 0.383 0.000 0.645 175 G HN 1.480 nan 8.290 nan 0.000 0.498 176 G N -0.297 108.632 108.800 0.215 0.000 2.198 176 G HA2 0.558 4.518 3.960 -0.000 0.000 0.057 176 G HA3 0.558 4.518 3.960 -0.000 0.000 0.057 176 G C -0.341 174.607 174.900 0.080 0.000 0.803 176 G CA 0.615 45.793 45.100 0.130 0.000 1.140 176 G HN 1.883 nan 8.290 nan 0.000 0.405 177 M N -0.529 119.122 119.600 0.084 0.000 2.660 177 M HA 0.561 5.040 4.480 -0.000 0.000 0.281 177 M C -2.783 173.575 176.300 0.097 0.000 1.131 177 M CA -0.837 54.535 55.300 0.120 0.000 0.858 177 M CB 2.335 34.997 32.600 0.103 0.000 1.732 177 M HN 0.369 nan 8.290 nan 0.000 0.516 178 D N 2.448 122.875 120.400 0.045 0.000 2.329 178 D HA 0.420 5.060 4.640 -0.000 0.000 0.232 178 D C -2.102 174.136 176.300 -0.104 0.000 1.088 178 D CA -1.409 52.460 54.000 -0.218 0.000 0.835 178 D CB 2.247 42.542 40.800 -0.842 0.000 1.078 178 D HN 0.338 nan 8.370 nan 0.000 0.495 179 P HA -0.178 nan 4.420 nan 0.000 0.218 179 P C 0.555 177.488 177.300 -0.612 0.000 1.154 179 P CA 1.573 64.434 63.100 -0.397 0.000 0.872 179 P CB 0.257 31.807 31.700 -0.249 0.000 0.790 180 K N -1.790 118.358 120.400 -0.420 0.000 2.611 180 K HA -0.059 4.261 4.320 -0.000 0.000 0.193 180 K C 1.041 177.409 176.600 -0.387 0.000 1.026 180 K CA 0.486 56.547 56.287 -0.376 0.000 1.063 180 K CB -0.531 31.797 32.500 -0.286 0.000 0.839 180 K HN 0.497 nan 8.250 nan 0.000 0.505 181 H N -0.824 117.944 119.070 -0.505 0.000 2.594 181 H HA 0.054 4.609 4.556 -0.000 0.000 0.279 181 H C -0.711 174.434 175.328 -0.306 0.000 1.042 181 H CA -0.523 55.129 56.048 -0.660 0.000 1.177 181 H CB 0.421 30.039 29.762 -0.239 0.000 1.524 181 H HN 0.123 nan 8.280 nan 0.000 0.537 182 Y N -2.784 117.301 120.300 -0.360 0.000 2.670 182 Y HA 0.531 5.081 4.550 -0.000 0.000 0.334 182 Y C -1.613 174.171 175.900 -0.193 0.000 1.185 182 Y CA -1.676 56.252 58.100 -0.288 0.000 1.053 182 Y CB 0.793 38.968 38.460 -0.475 0.000 1.298 182 Y HN -0.321 nan 8.280 nan 0.000 0.459 183 V N 2.305 122.188 119.914 -0.052 0.000 2.443 183 V HA 0.771 4.891 4.120 -0.000 0.000 0.293 183 V C 0.491 176.562 176.094 -0.040 0.000 1.021 183 V CA 0.174 62.415 62.300 -0.098 0.000 0.848 183 V CB 0.490 32.273 31.823 -0.066 0.000 0.998 183 V HN 1.646 nan 8.190 nan 0.000 0.424 184 G N 5.348 114.117 108.800 -0.051 0.000 2.481 184 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.230 184 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.230 184 G C -0.470 174.476 174.900 0.076 0.000 1.210 184 G CA -0.101 44.999 45.100 0.001 0.000 0.936 184 G HN 0.666 nan 8.290 nan 0.000 0.583 185 E N 0.630 120.870 120.200 0.068 0.000 2.221 185 E HA 0.491 4.841 4.350 -0.000 0.000 0.268 185 E C -0.693 175.922 176.600 0.025 0.000 0.933 185 E CA -0.838 55.629 56.400 0.112 0.000 0.809 185 E CB 1.454 31.232 29.700 0.129 0.000 1.190 185 E HN 0.545 nan 8.360 nan 0.000 0.406 186 H N 0.915 120.036 119.070 0.084 0.000 2.548 186 H HA 0.180 4.735 4.556 -0.000 0.000 0.331 186 H C -0.356 174.966 175.328 -0.010 0.000 1.093 186 H CA 0.068 56.054 56.048 -0.104 0.000 1.367 186 H CB 1.159 30.564 29.762 -0.594 0.000 1.455 186 H HN 0.267 nan 8.280 nan 0.000 0.519 187 T N 5.205 119.837 114.554 0.131 0.000 3.016 187 T HA 0.145 4.495 4.350 -0.000 0.000 0.335 187 T C -0.092 174.612 174.700 0.005 0.000 1.176 187 T CA -0.455 61.763 62.100 0.197 0.000 0.987 187 T CB -0.755 68.363 68.868 0.416 0.000 1.073 187 T HN 0.304 nan 8.240 nan 0.000 0.547 188 Y N 1.953 122.247 120.300 -0.010 0.000 2.436 188 Y HA 0.402 4.952 4.550 -0.000 0.000 0.336 188 Y C 0.537 176.382 175.900 -0.090 0.000 1.049 188 Y CA -0.362 57.665 58.100 -0.122 0.000 1.294 188 Y CB 0.630 39.033 38.460 -0.094 0.000 1.179 188 Y HN 0.285 nan 8.280 nan 0.000 0.520 189 V N 6.958 126.856 119.914 -0.027 0.000 2.628 189 V HA 0.555 4.675 4.120 -0.000 0.000 0.306 189 V C -2.269 173.866 176.094 0.069 0.000 1.045 189 V CA -2.851 59.458 62.300 0.015 0.000 0.905 189 V CB 2.105 33.898 31.823 -0.050 0.000 0.997 189 V HN 0.560 nan 8.190 nan 0.000 0.436 190 P HA 0.091 nan 4.420 nan 0.000 0.271 190 P C -0.369 177.051 177.300 0.200 0.000 1.216 190 P CA 0.105 63.284 63.100 0.132 0.000 0.776 190 P CB 0.966 32.722 31.700 0.093 0.000 0.881 191 V N 3.689 123.727 119.914 0.207 0.000 2.377 191 V HA -0.046 4.074 4.120 -0.000 0.000 0.254 191 V C 2.253 178.422 176.094 0.124 0.000 1.060 191 V CA 0.872 63.318 62.300 0.243 0.000 1.068 191 V CB -0.742 31.209 31.823 0.214 0.000 1.113 191 V HN 0.727 nan 8.190 nan 0.000 0.484 192 T N 3.781 118.423 114.554 0.146 0.000 2.977 192 T HA -0.074 4.276 4.350 -0.000 0.000 0.271 192 T C 0.700 175.412 174.700 0.019 0.000 1.105 192 T CA 1.363 63.509 62.100 0.076 0.000 1.116 192 T CB -0.100 68.819 68.868 0.085 0.000 0.878 192 T HN 0.672 nan 8.240 nan 0.000 0.509 193 Q N 0.569 120.370 119.800 0.001 0.000 2.403 193 Q HA 0.296 4.636 4.340 -0.000 0.000 0.267 193 Q C -1.550 174.330 176.000 -0.199 0.000 0.991 193 Q CA -0.605 55.154 55.803 -0.073 0.000 0.906 193 Q CB 2.141 30.871 28.738 -0.013 0.000 1.422 193 Q HN 0.232 nan 8.270 nan 0.000 0.400 194 K N 0.355 120.530 120.400 -0.374 0.000 2.258 194 K HA 0.675 4.994 4.320 -0.000 0.000 0.284 194 K C 0.673 177.093 176.600 -0.301 0.000 1.051 194 K CA 0.554 56.383 56.287 -0.763 0.000 0.923 194 K CB 1.168 33.214 32.500 -0.756 0.000 1.046 194 K HN 0.832 nan 8.250 nan 0.000 0.474 195 G N 2.057 110.849 108.800 -0.013 0.000 2.911 195 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.103 195 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.103 195 G C -1.205 173.747 174.900 0.087 0.000 2.154 195 G CA -0.640 44.447 45.100 -0.021 0.000 1.076 195 G HN 0.458 nan 8.290 nan 0.000 0.296 196 Y N -0.062 120.378 120.300 0.234 0.000 2.387 196 Y HA 0.542 5.092 4.550 -0.000 0.000 0.330 196 Y C -0.267 175.820 175.900 0.312 0.000 1.133 196 Y CA -0.968 57.265 58.100 0.222 0.000 1.152 196 Y CB 1.238 39.798 38.460 0.166 0.000 1.215 196 Y HN 0.310 nan 8.280 nan 0.000 0.466 197 W N 3.500 125.083 121.300 0.473 0.000 2.009 197 W HA 0.063 4.724 4.660 0.000 0.000 0.518 197 W C 0.230 177.025 176.519 0.460 0.000 0.805 197 W CA 0.258 57.912 57.345 0.515 0.000 2.048 197 W CB -0.322 29.408 29.460 0.449 0.000 1.594 197 W HN 0.341 nan 8.180 nan 0.000 0.265 198 Q N 3.376 123.483 119.800 0.511 0.000 2.271 198 Q HA 0.473 4.813 4.340 -0.000 0.000 0.258 198 Q C -0.449 175.734 176.000 0.306 0.000 0.936 198 Q CA -0.650 55.328 55.803 0.292 0.000 0.909 198 Q CB 0.871 29.727 28.738 0.197 0.000 1.253 198 Q HN 0.359 nan 8.270 nan 0.000 0.440 199 F N 0.059 120.120 119.950 0.185 0.000 2.876 199 F HA 0.725 5.252 4.527 -0.000 0.000 0.358 199 F C -0.949 174.911 175.800 0.100 0.000 1.209 199 F CA -1.188 56.895 58.000 0.137 0.000 1.051 199 F CB 0.976 40.060 39.000 0.140 0.000 1.474 199 F HN 0.358 nan 8.300 nan 0.000 0.521 200 D N -0.278 120.348 120.400 0.377 0.000 2.423 200 D HA 0.740 5.380 4.640 -0.000 0.000 0.235 200 D C -0.861 175.647 176.300 0.347 0.000 1.011 200 D CA -0.482 53.634 54.000 0.193 0.000 0.963 200 D CB 2.225 43.112 40.800 0.145 0.000 1.349 200 D HN 0.808 nan 8.370 nan 0.000 0.508 201 M N -0.801 118.907 119.600 0.180 0.000 3.008 201 M HA 0.783 5.263 4.480 -0.000 0.000 0.271 201 M C -0.812 175.548 176.300 0.100 0.000 1.265 201 M CA -0.842 54.558 55.300 0.168 0.000 0.817 201 M CB 1.673 34.362 32.600 0.150 0.000 1.638 201 M HN 0.359 nan 8.290 nan 0.000 0.479 202 G N -0.527 108.325 108.800 0.085 0.000 3.262 202 G HA2 0.490 4.450 3.960 -0.000 0.000 0.229 202 G HA3 0.490 4.450 3.960 -0.000 0.000 0.229 202 G C -1.665 173.272 174.900 0.062 0.000 1.280 202 G CA -0.580 44.563 45.100 0.073 0.000 0.951 202 G HN 0.862 nan 8.290 nan 0.000 0.589 203 D N -0.795 119.643 120.400 0.063 0.000 2.795 203 D HA 0.120 4.760 4.640 -0.000 0.000 0.221 203 D C 0.220 176.527 176.300 0.012 0.000 1.108 203 D CA 0.569 54.604 54.000 0.058 0.000 0.832 203 D CB 0.549 41.379 40.800 0.049 0.000 1.183 203 D HN 0.124 nan 8.370 nan 0.000 0.503 204 V N 5.144 125.055 119.914 -0.006 0.000 2.370 204 V HA 0.337 4.456 4.120 -0.000 0.000 0.283 204 V C 0.182 176.201 176.094 -0.125 0.000 1.023 204 V CA -0.730 61.484 62.300 -0.145 0.000 0.857 204 V CB 1.113 32.835 31.823 -0.168 0.000 0.985 204 V HN 0.371 nan 8.190 nan 0.000 0.443 205 L N 5.427 126.546 121.223 -0.174 0.000 2.313 205 L HA 0.657 4.997 4.340 -0.000 0.000 0.283 205 L C -0.386 176.387 176.870 -0.162 0.000 1.013 205 L CA -0.708 54.059 54.840 -0.122 0.000 0.816 205 L CB 1.898 43.911 42.059 -0.077 0.000 1.236 205 L HN 0.464 nan 8.230 nan 0.000 0.419 206 V N 3.681 123.514 119.914 -0.135 0.000 2.357 206 V HA 0.625 4.745 4.120 -0.000 0.000 0.284 206 V C 0.863 176.904 176.094 -0.087 0.000 1.018 206 V CA 0.372 62.583 62.300 -0.148 0.000 0.841 206 V CB 0.994 32.710 31.823 -0.177 0.000 0.991 206 V HN 0.969 nan 8.190 nan 0.000 0.437 207 G N 4.782 113.545 108.800 -0.062 0.000 2.305 207 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.287 207 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.287 207 G C 1.329 176.207 174.900 -0.037 0.000 1.036 207 G CA 0.837 45.916 45.100 -0.035 0.000 0.887 207 G HN 2.510 nan 8.290 nan 0.000 0.505 208 G N -1.683 107.093 108.800 -0.039 0.000 2.212 208 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.266 208 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.266 208 G C 0.552 175.431 174.900 -0.036 0.000 0.978 208 G CA 1.272 46.352 45.100 -0.033 0.000 0.632 208 G HN 1.033 nan 8.290 nan 0.000 0.537 209 K N 0.938 121.312 120.400 -0.044 0.000 2.143 209 K HA 0.636 4.956 4.320 -0.000 0.000 0.272 209 K C 0.302 176.884 176.600 -0.030 0.000 1.001 209 K CA -0.439 55.824 56.287 -0.041 0.000 0.915 209 K CB 1.588 34.053 32.500 -0.058 0.000 1.047 209 K HN 0.206 nan 8.250 nan 0.000 0.458 210 S N 0.688 116.383 115.700 -0.010 0.000 2.528 210 S HA 0.079 4.549 4.470 -0.000 0.000 0.277 210 S C 0.886 175.510 174.600 0.040 0.000 1.297 210 S CA -0.323 57.884 58.200 0.012 0.000 1.052 210 S CB 0.223 63.439 63.200 0.027 0.000 0.917 210 S HN 0.603 nan 8.310 nan 0.000 0.492 211 T N 2.309 116.898 114.554 0.057 0.000 3.107 211 T HA 0.432 4.782 4.350 -0.000 0.000 0.249 211 T C 1.387 176.204 174.700 0.195 0.000 1.096 211 T CA 0.385 62.551 62.100 0.109 0.000 1.012 211 T CB -0.853 68.072 68.868 0.096 0.000 0.977 211 T HN 1.363 nan 8.240 nan 0.000 0.527 212 G N 1.717 110.616 108.800 0.166 0.000 2.583 212 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.292 212 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.292 212 G C 0.393 175.456 174.900 0.271 0.000 1.203 212 G CA 0.367 45.581 45.100 0.191 0.000 0.987 212 G HN 0.727 nan 8.290 nan 0.000 0.554 213 F N -0.652 119.372 119.950 0.124 0.000 2.476 213 F HA -0.412 4.116 4.527 0.000 0.000 0.558 213 F C 2.435 178.315 175.800 0.134 0.000 0.575 213 F CA 3.343 61.422 58.000 0.131 0.000 1.026 213 F CB -1.310 37.792 39.000 0.170 0.000 1.452 213 F HN 0.796 nan 8.300 nan 0.000 0.249 214 c N 0.330 119.100 118.600 0.284 0.000 2.673 214 c HA 0.536 5.106 4.570 -0.000 0.000 0.274 214 c C 2.559 176.705 174.090 0.094 0.000 1.276 214 c CA 0.167 56.605 56.329 0.181 0.000 1.701 214 c CB -1.866 40.810 42.510 0.277 0.000 1.836 214 c HN 0.682 nan 8.230 nan 0.000 0.596 215 A N 1.335 124.204 122.820 0.081 0.000 1.908 215 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 215 A C 2.333 179.935 177.584 0.030 0.000 1.181 215 A CA 2.074 54.144 52.037 0.056 0.000 0.627 215 A CB -1.005 18.029 19.000 0.057 0.000 0.818 215 A HN 0.539 nan 8.150 nan 0.000 0.445 216 G N -1.397 107.402 108.800 -0.000 0.000 2.776 216 G HA2 0.420 4.380 3.960 -0.000 0.000 0.209 216 G HA3 0.420 4.380 3.960 -0.000 0.000 0.209 216 G C 0.826 175.722 174.900 -0.005 0.000 1.145 216 G CA 0.739 45.830 45.100 -0.015 0.000 0.791 216 G HN 1.744 nan 8.290 nan 0.000 0.530 217 G N -2.216 106.593 108.800 0.014 0.000 2.906 217 G HA2 0.102 4.062 3.960 -0.000 0.000 0.686 217 G HA3 0.102 4.062 3.960 -0.000 0.000 0.686 217 G C -0.650 174.272 174.900 0.036 0.000 1.170 217 G CA -0.563 44.557 45.100 0.035 0.000 0.775 217 G HN 0.543 nan 8.290 nan 0.000 0.630 218 c N 0.795 119.441 118.600 0.076 0.000 3.108 218 c HA 1.031 5.601 4.570 -0.000 0.000 0.321 218 c C 0.788 174.925 174.090 0.078 0.000 1.357 218 c CA 0.323 56.721 56.329 0.116 0.000 1.562 218 c CB 1.672 44.345 42.510 0.271 0.000 2.003 218 c HN 1.996 nan 8.230 nan 0.000 0.460 219 A N 0.617 123.479 122.820 0.071 0.000 2.325 219 A HA 0.966 5.286 4.320 -0.000 0.000 0.333 219 A C -0.512 177.008 177.584 -0.107 0.000 1.155 219 A CA 0.032 52.046 52.037 -0.039 0.000 0.814 219 A CB 0.949 19.938 19.000 -0.019 0.000 1.206 219 A HN 1.652 nan 8.150 nan 0.000 0.482 220 A N 0.902 123.453 122.820 -0.449 0.000 2.593 220 A HA 0.851 5.171 4.320 -0.000 0.000 0.290 220 A C -1.121 176.004 177.584 -0.765 0.000 1.126 220 A CA -0.419 51.268 52.037 -0.583 0.000 0.695 220 A CB 0.971 19.495 19.000 -0.792 0.000 1.290 220 A HN 0.812 nan 8.150 nan 0.000 0.414 221 I N -0.062 120.288 120.570 -0.367 0.000 2.769 221 I HA 0.596 4.766 4.170 -0.000 0.000 0.298 221 I C 0.127 176.343 176.117 0.166 0.000 1.128 221 I CA -0.839 60.444 61.300 -0.029 0.000 1.031 221 I CB 2.346 40.350 38.000 0.006 0.000 1.235 221 I HN 0.792 nan 8.210 nan 0.000 0.423 222 A N 2.720 125.798 122.820 0.430 0.000 2.249 222 A HA 0.492 4.812 4.320 -0.000 0.000 0.314 222 A C -0.898 176.830 177.584 0.240 0.000 1.290 222 A CA -0.195 52.063 52.037 0.368 0.000 0.893 222 A CB 0.299 19.604 19.000 0.509 0.000 1.165 222 A HN 0.623 nan 8.150 nan 0.000 0.530 223 D N 2.526 122.975 120.400 0.081 0.000 2.462 223 D HA 0.211 4.851 4.640 -0.000 0.000 0.249 223 D C 1.326 177.572 176.300 -0.090 0.000 1.117 223 D CA 0.290 54.288 54.000 -0.003 0.000 0.900 223 D CB 0.847 41.631 40.800 -0.026 0.000 1.039 223 D HN 0.418 nan 8.370 nan 0.000 0.516 224 S N 1.211 116.779 115.700 -0.221 0.000 2.465 224 S HA -0.086 4.384 4.470 -0.000 0.000 0.241 224 S C 1.834 176.326 174.600 -0.180 0.000 1.000 224 S CA 0.757 58.764 58.200 -0.321 0.000 0.964 224 S CB -0.131 62.606 63.200 -0.771 0.000 0.763 224 S HN 0.383 nan 8.310 nan 0.000 0.512 225 G N -0.033 108.683 108.800 -0.140 0.000 3.026 225 G HA2 0.330 4.290 3.960 -0.000 0.000 0.208 225 G HA3 0.330 4.290 3.960 -0.000 0.000 0.208 225 G C 0.218 175.058 174.900 -0.100 0.000 1.169 225 G CA 0.520 45.548 45.100 -0.120 0.000 0.788 225 G HN 0.557 nan 8.290 nan 0.000 0.533 226 T N -2.004 112.501 114.554 -0.082 0.000 2.816 226 T HA 0.472 4.822 4.350 -0.000 0.000 0.299 226 T C 1.157 175.827 174.700 -0.050 0.000 1.230 226 T CA 0.299 62.362 62.100 -0.062 0.000 1.007 226 T CB 1.570 70.405 68.868 -0.055 0.000 1.289 226 T HN 0.058 nan 8.240 nan 0.000 0.508 227 S N 0.951 116.629 115.700 -0.036 0.000 2.748 227 S HA 0.335 4.805 4.470 -0.000 0.000 0.241 227 S C 0.463 175.047 174.600 -0.027 0.000 1.064 227 S CA -0.231 57.955 58.200 -0.024 0.000 0.892 227 S CB -0.392 62.798 63.200 -0.016 0.000 0.810 227 S HN 0.443 nan 8.310 nan 0.000 0.555 228 L N 2.620 123.825 121.223 -0.029 0.000 2.483 228 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 228 L C -0.180 176.657 176.870 -0.057 0.000 1.220 228 L CA 0.396 55.211 54.840 -0.041 0.000 0.833 228 L CB -0.271 41.776 42.059 -0.020 0.000 1.102 228 L HN 0.352 nan 8.230 nan 0.000 0.490 229 L N 2.946 124.119 121.223 -0.085 0.000 2.272 229 L HA 0.632 4.972 4.340 -0.000 0.000 0.289 229 L C 0.078 176.960 176.870 0.020 0.000 1.032 229 L CA -0.516 54.311 54.840 -0.021 0.000 0.810 229 L CB 1.125 43.164 42.059 -0.034 0.000 1.205 229 L HN 0.713 nan 8.230 nan 0.000 0.422 230 A N 2.765 125.546 122.820 -0.065 0.000 2.271 230 A HA 0.874 5.194 4.320 -0.000 0.000 0.317 230 A C 0.150 177.353 177.584 -0.636 0.000 1.245 230 A CA -0.139 51.758 52.037 -0.232 0.000 0.857 230 A CB 1.130 20.021 19.000 -0.181 0.000 1.175 230 A HN 0.797 nan 8.150 nan 0.000 0.512 231 G N 1.388 109.618 108.800 -0.950 0.000 2.788 231 G HA2 0.692 4.652 3.960 -0.000 0.000 0.293 231 G HA3 0.692 4.652 3.960 -0.000 0.000 0.293 231 G C -3.384 171.025 174.900 -0.819 0.000 1.392 231 G CA -1.571 42.523 45.100 -1.676 0.000 0.810 231 G HN 0.416 nan 8.290 nan 0.000 0.508 232 P HA 0.087 nan 4.420 nan 0.000 0.263 232 P C 0.934 178.052 177.300 -0.303 0.000 1.175 232 P CA 0.369 63.238 63.100 -0.384 0.000 0.761 232 P CB 0.665 32.110 31.700 -0.426 0.000 0.794 233 T N 2.545 116.944 114.554 -0.257 0.000 2.746 233 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 233 T C 1.787 176.468 174.700 -0.032 0.000 1.039 233 T CA 1.767 63.796 62.100 -0.119 0.000 1.142 233 T CB -0.562 68.258 68.868 -0.080 0.000 0.866 233 T HN 0.462 nan 8.240 nan 0.000 0.444 234 A N 0.481 123.216 122.820 -0.142 0.000 2.139 234 A HA -0.038 4.282 4.320 -0.000 0.000 0.221 234 A C 2.088 179.809 177.584 0.228 0.000 1.159 234 A CA 1.214 53.335 52.037 0.140 0.000 0.662 234 A CB -0.658 18.193 19.000 -0.250 0.000 0.796 234 A HN 0.593 nan 8.150 nan 0.000 0.463 235 I N -1.002 119.595 120.570 0.045 0.000 3.039 235 I HA -0.016 4.154 4.170 -0.000 0.000 0.270 235 I C 1.776 177.914 176.117 0.036 0.000 1.150 235 I CA 0.085 61.452 61.300 0.112 0.000 1.448 235 I CB -0.034 38.144 38.000 0.296 0.000 1.197 235 I HN 0.137 nan 8.210 nan 0.000 0.450 236 I N 0.607 121.190 120.570 0.022 0.000 2.252 236 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 236 I C 2.692 178.761 176.117 -0.080 0.000 1.102 236 I CA 1.624 62.912 61.300 -0.020 0.000 1.385 236 I CB -1.810 36.194 38.000 0.006 0.000 1.064 236 I HN 0.233 nan 8.210 nan 0.000 0.414 237 T N 0.741 115.260 114.554 -0.058 0.000 2.778 237 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 237 T C 1.728 176.239 174.700 -0.316 0.000 1.050 237 T CA 1.763 63.784 62.100 -0.131 0.000 1.137 237 T CB -0.012 68.868 68.868 0.019 0.000 0.860 237 T HN 0.446 nan 8.240 nan 0.000 0.468 238 E N -0.009 120.006 120.200 -0.309 0.000 2.086 238 E HA 0.045 4.395 4.350 -0.000 0.000 0.190 238 E C 2.305 178.767 176.600 -0.230 0.000 0.975 238 E CA 0.954 57.156 56.400 -0.331 0.000 0.813 238 E CB -0.106 29.445 29.700 -0.248 0.000 0.768 238 E HN 0.550 nan 8.360 nan 0.000 0.457 239 I N 1.822 122.253 120.570 -0.231 0.000 2.264 239 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 239 I C 2.121 178.110 176.117 -0.214 0.000 1.111 239 I CA 0.979 62.103 61.300 -0.292 0.000 1.382 239 I CB -0.521 37.171 38.000 -0.512 0.000 1.060 239 I HN 0.149 nan 8.210 nan 0.000 0.418 240 N N 0.620 119.211 118.700 -0.182 0.000 2.061 240 N HA -0.275 4.465 4.740 -0.000 0.000 0.193 240 N C 1.878 177.311 175.510 -0.128 0.000 1.030 240 N CA 1.637 54.610 53.050 -0.129 0.000 0.856 240 N CB -0.074 38.342 38.487 -0.118 0.000 1.023 240 N HN 0.340 nan 8.380 nan 0.000 0.424 241 E N 1.487 121.577 120.200 -0.183 0.000 2.051 241 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 241 E C 1.632 178.186 176.600 -0.077 0.000 0.991 241 E CA 1.326 57.627 56.400 -0.164 0.000 0.799 241 E CB 0.142 29.675 29.700 -0.279 0.000 0.748 241 E HN 0.045 nan 8.360 nan 0.000 0.449 242 K N 0.245 120.604 120.400 -0.068 0.000 2.211 242 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 242 K C 2.016 178.606 176.600 -0.017 0.000 1.047 242 K CA 1.519 57.786 56.287 -0.032 0.000 0.935 242 K CB -0.309 32.158 32.500 -0.055 0.000 0.728 242 K HN 0.578 nan 8.250 nan 0.000 0.452 243 I N -4.138 116.417 120.570 -0.025 0.000 4.081 243 I HA 0.344 4.513 4.170 -0.000 0.000 0.333 243 I C 0.434 176.564 176.117 0.023 0.000 1.413 243 I CA -0.043 61.274 61.300 0.027 0.000 1.110 243 I CB 0.227 38.274 38.000 0.078 0.000 1.082 243 I HN 0.020 nan 8.210 nan 0.000 0.402 244 G N 2.537 111.332 108.800 -0.007 0.000 2.370 244 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.293 244 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.293 244 G C 0.214 175.116 174.900 0.003 0.000 0.992 244 G CA 0.282 45.377 45.100 -0.008 0.000 1.247 244 G HN 0.935 nan 8.290 nan 0.000 0.505 245 A N 0.278 123.096 122.820 -0.003 0.000 2.264 245 A HA 0.969 5.289 4.320 -0.000 0.000 0.304 245 A C 0.867 178.453 177.584 0.003 0.000 1.100 245 A CA 0.339 52.385 52.037 0.014 0.000 0.839 245 A CB 1.016 20.031 19.000 0.024 0.000 1.121 245 A HN 2.246 nan 8.150 nan 0.000 0.496 246 A N 0.274 123.102 122.820 0.013 0.000 2.404 246 A HA 0.562 4.882 4.320 -0.000 0.000 0.273 246 A C 0.520 178.106 177.584 0.003 0.000 1.144 246 A CA 0.377 52.419 52.037 0.007 0.000 0.806 246 A CB -0.514 18.494 19.000 0.014 0.000 1.080 246 A HN 1.694 nan 8.150 nan 0.000 0.509 247 G N 0.420 109.217 108.800 -0.006 0.000 2.566 247 G HA2 0.759 4.719 3.960 -0.000 0.000 0.311 247 G HA3 0.759 4.719 3.960 -0.000 0.000 0.311 247 G C -0.464 174.434 174.900 -0.003 0.000 1.322 247 G CA 0.369 45.465 45.100 -0.007 0.000 0.969 247 G HN 1.318 nan 8.290 nan 0.000 0.490 248 S N 1.666 117.370 115.700 0.007 0.000 2.595 248 S HA 0.856 5.326 4.470 -0.000 0.000 0.281 248 S C -2.891 171.709 174.600 0.001 0.000 1.117 248 S CA -1.699 56.505 58.200 0.007 0.000 0.873 248 S CB 1.623 64.830 63.200 0.012 0.000 1.108 248 S HN 0.290 nan 8.310 nan 0.000 0.477 249 P HA 0.040 nan 4.420 nan 0.000 0.235 249 P C 0.571 177.866 177.300 -0.008 0.000 1.080 249 P CA 0.722 63.819 63.100 -0.005 0.000 1.096 249 P CB -0.839 30.860 31.700 -0.002 0.000 1.085 250 M N 0.150 119.741 119.600 -0.016 0.000 2.237 250 M HA -0.257 4.223 4.480 -0.000 0.000 0.198 250 M C 0.052 176.341 176.300 -0.018 0.000 0.321 250 M CA 1.376 56.661 55.300 -0.024 0.000 0.398 250 M CB -2.335 30.249 32.600 -0.026 0.000 1.251 250 M HN 0.371 nan 8.290 nan 0.000 0.921 251 G N -0.542 108.254 108.800 -0.008 0.000 2.871 251 G HA2 0.716 4.676 3.960 -0.000 0.000 0.282 251 G HA3 0.716 4.676 3.960 -0.000 0.000 0.282 251 G C -1.005 173.905 174.900 0.016 0.000 1.212 251 G CA -0.049 45.052 45.100 0.001 0.000 0.812 251 G HN 0.742 nan 8.290 nan 0.000 0.547 252 E N -1.232 118.982 120.200 0.023 0.000 2.383 252 E HA 0.613 4.962 4.350 -0.000 0.000 0.264 252 E C 0.142 176.767 176.600 0.040 0.000 1.050 252 E CA 0.041 56.465 56.400 0.040 0.000 0.896 252 E CB 0.676 30.399 29.700 0.039 0.000 0.982 252 E HN 1.775 nan 8.360 nan 0.000 0.424 253 S N 0.280 116.014 115.700 0.056 0.000 2.718 253 S HA 0.691 5.161 4.470 -0.000 0.000 0.294 253 S C 0.283 174.918 174.600 0.059 0.000 1.157 253 S CA -0.095 58.134 58.200 0.048 0.000 1.121 253 S CB 0.431 63.657 63.200 0.043 0.000 1.015 253 S HN 1.458 nan 8.310 nan 0.000 0.479 254 A N 2.128 124.975 122.820 0.046 0.000 2.425 254 A HA 0.711 5.031 4.320 -0.000 0.000 0.242 254 A C 0.431 178.044 177.584 0.048 0.000 1.077 254 A CA -0.202 51.864 52.037 0.048 0.000 0.781 254 A CB 0.453 19.474 19.000 0.035 0.000 1.020 254 A HN 1.423 nan 8.150 nan 0.000 0.494 255 V N 0.696 120.643 119.914 0.054 0.000 3.155 255 V HA 0.422 4.542 4.120 -0.000 0.000 0.313 255 V C -0.862 175.256 176.094 0.040 0.000 1.162 255 V CA -0.668 61.663 62.300 0.052 0.000 1.048 255 V CB 2.120 33.991 31.823 0.080 0.000 1.092 255 V HN 1.031 nan 8.190 nan 0.000 0.447 256 D N 1.148 121.568 120.400 0.034 0.000 2.343 256 D HA 0.135 4.775 4.640 -0.000 0.000 0.255 256 D C 0.906 177.220 176.300 0.024 0.000 1.187 256 D CA 0.124 54.138 54.000 0.024 0.000 0.875 256 D CB 1.150 41.962 40.800 0.020 0.000 1.136 256 D HN 0.595 nan 8.370 nan 0.000 0.469 257 c N 2.917 121.528 118.600 0.019 0.000 2.430 257 c HA 0.081 4.651 4.570 -0.000 0.000 0.288 257 c C 1.952 176.047 174.090 0.008 0.000 1.448 257 c CA 0.927 57.265 56.329 0.014 0.000 1.784 257 c CB -0.957 41.560 42.510 0.012 0.000 1.776 257 c HN 0.770 nan 8.230 nan 0.000 0.547 258 G N -1.493 107.312 108.800 0.008 0.000 3.377 258 G HA2 0.381 4.341 3.960 -0.000 0.000 0.257 258 G HA3 0.381 4.341 3.960 -0.000 0.000 0.257 258 G C 1.280 176.183 174.900 0.005 0.000 1.038 258 G CA 0.849 45.952 45.100 0.004 0.000 0.809 258 G HN 0.530 nan 8.290 nan 0.000 0.526 259 S N 0.298 116.005 115.700 0.011 0.000 2.575 259 S HA 0.346 4.816 4.470 -0.000 0.000 0.215 259 S C 1.886 176.496 174.600 0.016 0.000 0.966 259 S CA 0.068 58.277 58.200 0.014 0.000 0.911 259 S CB -0.029 63.184 63.200 0.021 0.000 0.780 259 S HN 0.085 nan 8.310 nan 0.000 0.514 260 L N 1.519 122.746 121.223 0.008 0.000 2.129 260 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 260 L C 2.560 179.427 176.870 -0.004 0.000 1.087 260 L CA 1.575 56.414 54.840 -0.002 0.000 0.757 260 L CB -0.709 41.332 42.059 -0.031 0.000 0.896 260 L HN 0.438 nan 8.230 nan 0.000 0.434 261 G N -1.886 106.912 108.800 -0.004 0.000 2.653 261 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.212 261 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.212 261 G C 1.380 176.283 174.900 0.005 0.000 1.138 261 G CA 0.956 46.053 45.100 -0.004 0.000 0.782 261 G HN 0.523 nan 8.290 nan 0.000 0.535 262 S N -1.284 114.424 115.700 0.013 0.000 2.603 262 S HA 0.420 4.890 4.470 -0.000 0.000 0.232 262 S C 0.670 175.288 174.600 0.031 0.000 1.016 262 S CA -0.509 57.701 58.200 0.017 0.000 0.976 262 S CB 0.081 63.290 63.200 0.015 0.000 0.921 262 S HN 0.144 nan 8.310 nan 0.000 0.516 263 M N 3.813 123.440 119.600 0.045 0.000 2.235 263 M HA 0.382 4.861 4.480 -0.000 0.000 0.351 263 M C -2.512 173.850 176.300 0.104 0.000 1.178 263 M CA -1.888 53.466 55.300 0.090 0.000 1.143 263 M CB 0.960 33.642 32.600 0.135 0.000 1.530 263 M HN 0.045 nan 8.290 nan 0.000 0.461 264 P HA 0.188 nan 4.420 nan 0.000 0.293 264 P C -1.312 176.079 177.300 0.153 0.000 1.313 264 P CA -0.460 62.692 63.100 0.087 0.000 0.787 264 P CB 0.561 32.276 31.700 0.024 0.000 0.910 265 D N 2.412 122.894 120.400 0.137 0.000 2.506 265 D HA 0.062 4.702 4.640 -0.000 0.000 0.234 265 D C 0.401 176.753 176.300 0.087 0.000 1.143 265 D CA 0.753 54.862 54.000 0.182 0.000 0.871 265 D CB 0.209 41.071 40.800 0.103 0.000 1.190 265 D HN 0.398 nan 8.370 nan 0.000 0.459 266 I N -0.441 120.180 120.570 0.085 0.000 2.509 266 I HA 0.440 4.610 4.170 -0.000 0.000 0.293 266 I C -0.840 175.199 176.117 -0.131 0.000 1.020 266 I CA -0.600 60.615 61.300 -0.141 0.000 1.088 266 I CB 1.686 39.445 38.000 -0.403 0.000 1.267 266 I HN 0.312 nan 8.210 nan 0.000 0.430 267 E N 5.712 125.766 120.200 -0.243 0.000 2.288 267 E HA 0.447 4.796 4.350 -0.000 0.000 0.268 267 E C -1.810 174.557 176.600 -0.388 0.000 0.885 267 E CA -0.736 55.550 56.400 -0.189 0.000 0.767 267 E CB 2.068 31.755 29.700 -0.023 0.000 1.220 267 E HN 0.544 nan 8.360 nan 0.000 0.427 268 F N 0.885 120.892 119.950 0.095 0.000 2.411 268 F HA 0.259 4.786 4.527 -0.000 0.000 0.352 268 F C 0.165 176.009 175.800 0.072 0.000 1.123 268 F CA -0.774 57.210 58.000 -0.027 0.000 1.044 268 F CB 2.160 41.076 39.000 -0.139 0.000 1.135 268 F HN 0.278 nan 8.300 nan 0.000 0.461 269 T N 5.501 120.160 114.554 0.174 0.000 2.782 269 T HA 0.428 4.778 4.350 -0.000 0.000 0.298 269 T C 0.057 174.863 174.700 0.177 0.000 0.944 269 T CA -0.105 62.107 62.100 0.185 0.000 1.001 269 T CB -0.251 68.683 68.868 0.109 0.000 0.932 269 T HN 0.333 nan 8.240 nan 0.000 0.524 270 I N 2.710 123.422 120.570 0.236 0.000 2.390 270 I HA 0.429 4.599 4.170 -0.000 0.000 0.283 270 I C 0.960 177.180 176.117 0.171 0.000 1.016 270 I CA -0.480 60.875 61.300 0.091 0.000 1.151 270 I CB 1.178 38.997 38.000 -0.302 0.000 1.293 270 I HN 0.865 nan 8.210 nan 0.000 0.458 271 G N 4.390 113.276 108.800 0.142 0.000 2.326 271 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.286 271 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.286 271 G C 0.938 175.933 174.900 0.158 0.000 1.096 271 G CA 0.379 45.564 45.100 0.141 0.000 1.003 271 G HN 1.288 nan 8.290 nan 0.000 0.503 272 G N -0.213 108.670 108.800 0.138 0.000 3.163 272 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.227 272 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.227 272 G C 0.795 175.772 174.900 0.129 0.000 1.300 272 G CA 1.464 46.633 45.100 0.115 0.000 0.867 272 G HN 1.438 nan 8.290 nan 0.000 0.533 273 K N 2.057 122.559 120.400 0.171 0.000 2.401 273 K HA 0.309 4.629 4.320 -0.000 0.000 0.278 273 K C 0.204 176.906 176.600 0.170 0.000 1.018 273 K CA -0.050 56.308 56.287 0.119 0.000 0.981 273 K CB 0.203 32.748 32.500 0.075 0.000 0.933 273 K HN 0.408 nan 8.250 nan 0.000 0.477 274 K N 3.166 123.575 120.400 0.015 0.000 2.218 274 K HA 0.198 4.518 4.320 -0.000 0.000 0.276 274 K C -0.811 175.717 176.600 -0.120 0.000 1.022 274 K CA -0.239 56.089 56.287 0.067 0.000 0.946 274 K CB 0.590 33.102 32.500 0.019 0.000 1.000 274 K HN 0.303 nan 8.250 nan 0.000 0.468 275 F N 1.426 121.407 119.950 0.052 0.000 2.434 275 F HA 0.326 4.853 4.527 -0.000 0.000 0.355 275 F C 0.109 176.002 175.800 0.155 0.000 1.115 275 F CA -0.786 57.221 58.000 0.011 0.000 1.010 275 F CB 1.529 40.410 39.000 -0.198 0.000 1.234 275 F HN 0.468 nan 8.300 nan 0.000 0.439 276 A N 5.163 128.154 122.820 0.284 0.000 2.290 276 A HA 0.801 5.121 4.320 -0.000 0.000 0.310 276 A C -0.731 177.030 177.584 0.295 0.000 1.202 276 A CA -0.514 51.668 52.037 0.241 0.000 0.837 276 A CB 0.502 19.576 19.000 0.122 0.000 1.139 276 A HN 0.773 nan 8.150 nan 0.000 0.509 277 L N 2.767 124.183 121.223 0.321 0.000 2.309 277 L HA 0.450 4.790 4.340 -0.000 0.000 0.282 277 L C 0.522 177.602 176.870 0.350 0.000 1.036 277 L CA -0.700 54.365 54.840 0.374 0.000 0.806 277 L CB 1.728 44.148 42.059 0.601 0.000 1.220 277 L HN 0.852 nan 8.230 nan 0.000 0.429 278 K N 3.297 123.786 120.400 0.148 0.000 2.156 278 K HA 0.394 4.714 4.320 -0.000 0.000 0.271 278 K C -2.153 174.242 176.600 -0.342 0.000 0.995 278 K CA -1.662 54.627 56.287 0.004 0.000 0.890 278 K CB 1.714 34.195 32.500 -0.031 0.000 1.073 278 K HN 0.141 nan 8.250 nan 0.000 0.454 279 P HA -0.254 nan 4.420 nan 0.000 0.220 279 P C 0.076 176.977 177.300 -0.666 0.000 1.155 279 P CA 1.681 64.143 63.100 -1.063 0.000 0.880 279 P CB 0.087 31.585 31.700 -0.337 0.000 0.790 280 E N -0.912 119.096 120.200 -0.320 0.000 2.533 280 E HA -0.079 4.270 4.350 -0.000 0.000 0.201 280 E C 1.678 178.189 176.600 -0.148 0.000 1.097 280 E CA 0.599 56.891 56.400 -0.180 0.000 0.887 280 E CB -0.348 29.286 29.700 -0.109 0.000 0.855 280 E HN 0.502 nan 8.360 nan 0.000 0.540 281 E N -1.297 118.780 120.200 -0.205 0.000 2.419 281 E HA -0.001 4.349 4.350 -0.000 0.000 0.197 281 E C 1.080 177.691 176.600 0.019 0.000 0.920 281 E CA 0.075 56.438 56.400 -0.063 0.000 1.085 281 E CB 0.004 29.707 29.700 0.005 0.000 1.084 281 E HN 0.418 nan 8.360 nan 0.000 0.490 282 Y N -0.042 120.345 120.300 0.145 0.000 2.561 282 Y HA 0.250 4.800 4.550 -0.000 0.000 0.291 282 Y C 0.454 176.454 175.900 0.167 0.000 1.141 282 Y CA -0.117 58.085 58.100 0.170 0.000 1.303 282 Y CB 0.064 38.792 38.460 0.446 0.000 1.015 282 Y HN -0.164 nan 8.280 nan 0.000 0.547 283 I N 2.890 123.513 120.570 0.089 0.000 2.325 283 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 283 I C -0.462 175.693 176.117 0.063 0.000 1.019 283 I CA -1.191 60.185 61.300 0.126 0.000 1.302 283 I CB 1.029 39.047 38.000 0.031 0.000 1.401 283 I HN 0.144 nan 8.210 nan 0.000 0.485 284 L N 6.011 127.283 121.223 0.082 0.000 2.325 284 L HA 0.428 4.768 4.340 -0.000 0.000 0.279 284 L C 0.839 177.730 176.870 0.036 0.000 1.054 284 L CA -0.315 54.553 54.840 0.047 0.000 0.804 284 L CB 0.883 42.971 42.059 0.048 0.000 1.200 284 L HN 0.681 nan 8.230 nan 0.000 0.436 285 K N 2.683 123.096 120.400 0.021 0.000 2.250 285 K HA 0.494 4.814 4.320 -0.000 0.000 0.280 285 K C -0.136 176.475 176.600 0.018 0.000 1.098 285 K CA -0.500 55.797 56.287 0.017 0.000 0.916 285 K CB 0.143 32.648 32.500 0.008 0.000 1.209 285 K HN 0.498 nan 8.250 nan 0.000 0.461 286 V N 0.814 120.741 119.914 0.022 0.000 2.836 286 V HA 0.421 4.541 4.120 -0.000 0.000 0.368 286 V C 1.175 177.279 176.094 0.018 0.000 1.452 286 V CA -0.128 62.185 62.300 0.021 0.000 1.586 286 V CB -1.134 30.704 31.823 0.025 0.000 1.436 286 V HN 1.408 nan 8.190 nan 0.000 0.541 287 G N 0.902 109.711 108.800 0.015 0.000 2.385 287 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.294 287 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.294 287 G C 0.600 175.507 174.900 0.012 0.000 1.070 287 G CA 0.961 46.068 45.100 0.013 0.000 1.172 287 G HN 0.935 nan 8.290 nan 0.000 0.516 288 E N -0.618 119.588 120.200 0.011 0.000 2.086 288 E HA 0.269 4.619 4.350 -0.000 0.000 0.205 288 E C 2.184 178.790 176.600 0.009 0.000 1.027 288 E CA 2.247 58.654 56.400 0.010 0.000 0.830 288 E CB -0.165 29.540 29.700 0.008 0.000 0.751 288 E HN 2.602 nan 8.360 nan 0.000 0.456 289 G N -2.439 106.366 108.800 0.007 0.000 2.219 289 G HA2 0.675 4.635 3.960 -0.000 0.000 0.304 289 G HA3 0.675 4.635 3.960 -0.000 0.000 0.304 289 G C -0.559 174.345 174.900 0.005 0.000 1.712 289 G CA 0.281 45.385 45.100 0.006 0.000 0.905 289 G HN 1.494 nan 8.290 nan 0.000 0.706 293 Q N -1.488 118.323 119.800 0.018 0.000 2.814 293 Q HA 0.610 4.950 4.340 -0.000 0.000 0.322 293 Q C -1.259 174.757 176.000 0.025 0.000 0.861 293 Q CA 0.011 55.827 55.803 0.021 0.000 0.773 293 Q CB 0.979 29.731 28.738 0.024 0.000 1.423 293 Q HN 1.596 nan 8.270 nan 0.000 0.495 294 c N 1.113 119.733 118.600 0.032 0.000 2.481 294 c HA 0.869 5.439 4.570 -0.000 0.000 0.324 294 c C -0.320 173.803 174.090 0.056 0.000 1.170 294 c CA -0.348 56.005 56.329 0.040 0.000 1.361 294 c CB -0.248 42.283 42.510 0.037 0.000 1.977 294 c HN 0.957 nan 8.230 nan 0.000 0.459 295 I N 0.230 120.842 120.570 0.069 0.000 2.693 295 I HA 0.745 4.915 4.170 -0.000 0.000 0.303 295 I C 1.066 177.267 176.117 0.141 0.000 1.025 295 I CA -0.375 60.979 61.300 0.089 0.000 1.086 295 I CB 1.497 39.539 38.000 0.070 0.000 1.268 295 I HN 0.634 nan 8.210 nan 0.000 0.440 296 S N 3.516 119.323 115.700 0.178 0.000 2.440 296 S HA 0.079 4.549 4.470 -0.000 0.000 0.240 296 S C 1.934 176.773 174.600 0.399 0.000 1.014 296 S CA 1.666 60.046 58.200 0.300 0.000 0.980 296 S CB -0.963 62.399 63.200 0.270 0.000 0.775 296 S HN 1.748 nan 8.310 nan 0.000 0.499 297 G N -0.718 108.212 108.800 0.217 0.000 2.353 297 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.258 297 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.258 297 G C 0.185 175.041 174.900 -0.073 0.000 1.013 297 G CA 0.569 45.718 45.100 0.082 0.000 0.622 297 G HN 0.622 nan 8.290 nan 0.000 0.535 298 F N 2.286 122.323 119.950 0.146 0.000 2.332 298 F HA 0.560 5.087 4.527 -0.000 0.000 0.368 298 F C 0.575 176.408 175.800 0.054 0.000 1.110 298 F CA -0.495 57.588 58.000 0.138 0.000 1.087 298 F CB 1.916 41.005 39.000 0.149 0.000 1.235 298 F HN -0.092 nan 8.300 nan 0.000 0.470 299 T N 2.955 117.579 114.554 0.117 0.000 2.837 299 T HA 0.586 4.936 4.350 -0.000 0.000 0.285 299 T C 0.049 174.727 174.700 -0.037 0.000 0.984 299 T CA -0.560 61.558 62.100 0.031 0.000 1.049 299 T CB 1.271 70.132 68.868 -0.012 0.000 0.947 299 T HN 0.621 nan 8.240 nan 0.000 0.472 300 A N 4.093 126.886 122.820 -0.045 0.000 2.362 300 A HA 0.647 4.967 4.320 -0.000 0.000 0.276 300 A C -0.039 177.470 177.584 -0.125 0.000 1.153 300 A CA -0.451 51.523 52.037 -0.104 0.000 0.813 300 A CB -0.016 18.942 19.000 -0.070 0.000 1.081 300 A HN 0.895 nan 8.150 nan 0.000 0.507 301 M N 3.532 123.019 119.600 -0.190 0.000 2.007 301 M HA 0.202 4.682 4.480 -0.000 0.000 0.285 301 M C -1.369 174.827 176.300 -0.173 0.000 0.893 301 M CA -0.573 54.628 55.300 -0.164 0.000 0.925 301 M CB 0.879 33.368 32.600 -0.186 0.000 1.568 301 M HN 0.641 nan 8.290 nan 0.000 0.414 302 D N 5.669 125.996 120.400 -0.122 0.000 2.359 302 D HA 0.074 4.714 4.640 -0.000 0.000 0.273 302 D C 0.294 176.552 176.300 -0.069 0.000 1.362 302 D CA 0.248 54.185 54.000 -0.105 0.000 1.010 302 D CB 0.196 40.946 40.800 -0.083 0.000 1.090 302 D HN 0.515 nan 8.370 nan 0.000 0.521 303 I N 4.202 124.732 120.570 -0.067 0.000 2.746 303 I HA -0.233 3.937 4.170 -0.000 0.000 0.134 303 I C -1.781 174.342 176.117 0.011 0.000 0.886 303 I CA -0.588 60.710 61.300 -0.003 0.000 2.771 303 I CB -1.245 36.832 38.000 0.129 0.000 0.564 303 I HN 0.246 nan 8.210 nan 0.000 0.352 304 P HA -0.066 nan 4.420 nan 0.000 0.235 304 P C -1.478 175.834 177.300 0.018 0.000 1.080 304 P CA -0.566 62.536 63.100 0.003 0.000 1.096 304 P CB 0.008 31.708 31.700 0.001 0.000 1.085 305 P HA -0.269 nan 4.420 nan 0.000 0.218 305 P C -0.818 176.493 177.300 0.019 0.000 1.018 305 P CA 2.782 65.896 63.100 0.024 0.000 1.016 305 P CB -1.637 30.072 31.700 0.015 0.000 0.748 306 P HA 0.009 nan 4.420 nan 0.000 0.230 306 P C 0.930 178.239 177.300 0.014 0.000 1.168 306 P CA 1.118 64.225 63.100 0.011 0.000 0.793 306 P CB 0.028 31.733 31.700 0.009 0.000 0.851 307 R N 0.746 121.258 120.500 0.020 0.000 2.325 307 R HA 0.224 4.564 4.340 -0.000 0.000 0.214 307 R C 1.270 177.585 176.300 0.025 0.000 0.961 307 R CA 0.515 56.630 56.100 0.026 0.000 1.086 307 R CB -1.248 29.073 30.300 0.036 0.000 1.037 307 R HN 0.241 nan 8.270 nan 0.000 0.493 308 G N 2.059 110.872 108.800 0.022 0.000 2.914 308 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 308 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 308 G C -2.480 172.448 174.900 0.047 0.000 1.449 308 G CA -0.940 44.175 45.100 0.025 0.000 0.925 308 G HN 0.096 nan 8.290 nan 0.000 0.555 309 P HA 0.315 nan 4.420 nan 0.000 0.258 309 P C 0.036 177.402 177.300 0.110 0.000 1.187 309 P CA 0.255 63.450 63.100 0.158 0.000 0.767 309 P CB 0.404 32.246 31.700 0.238 0.000 0.770 310 L N 4.532 125.768 121.223 0.022 0.000 2.342 310 L HA 0.642 4.982 4.340 -0.000 0.000 0.271 310 L C -0.990 175.808 176.870 -0.121 0.000 1.008 310 L CA -0.380 54.451 54.840 -0.016 0.000 0.818 310 L CB 1.430 43.454 42.059 -0.058 0.000 1.296 310 L HN 0.355 nan 8.230 nan 0.000 0.427 311 W N 4.262 125.485 121.300 -0.128 0.000 2.739 311 W HA 0.569 5.229 4.660 -0.001 0.000 0.331 311 W C -0.809 175.582 176.519 -0.214 0.000 1.049 311 W CA -0.185 57.070 57.345 -0.149 0.000 1.234 311 W CB 1.654 31.004 29.460 -0.184 0.000 1.404 311 W HN 0.121 nan 8.180 nan 0.000 0.477 312 I N 5.388 125.950 120.570 -0.012 0.000 2.347 312 I HA 0.132 4.302 4.170 -0.000 0.000 0.283 312 I C -0.626 175.463 176.117 -0.046 0.000 1.058 312 I CA -0.902 60.360 61.300 -0.064 0.000 1.202 312 I CB 0.347 38.284 38.000 -0.105 0.000 1.386 312 I HN 0.009 nan 8.210 nan 0.000 0.475 313 L N 6.414 127.579 121.223 -0.097 0.000 2.363 313 L HA 0.383 4.723 4.340 -0.000 0.000 0.286 313 L C 0.910 177.727 176.870 -0.087 0.000 1.106 313 L CA 0.286 55.003 54.840 -0.205 0.000 0.859 313 L CB 0.249 42.007 42.059 -0.502 0.000 1.223 313 L HN 0.531 nan 8.230 nan 0.000 0.446 314 G N 1.473 110.242 108.800 -0.053 0.000 2.537 314 G HA2 0.274 4.234 3.960 -0.000 0.000 0.297 314 G HA3 0.274 4.234 3.960 -0.000 0.000 0.297 314 G C 0.603 175.515 174.900 0.020 0.000 1.310 314 G CA -0.015 45.070 45.100 -0.026 0.000 1.027 314 G HN 0.721 nan 8.290 nan 0.000 0.505 315 D N -1.366 119.040 120.400 0.010 0.000 2.354 315 D HA -0.154 4.486 4.640 -0.000 0.000 0.216 315 D C 1.999 178.335 176.300 0.060 0.000 0.970 315 D CA 0.720 54.742 54.000 0.037 0.000 0.905 315 D CB -0.172 40.630 40.800 0.003 0.000 0.903 315 D HN 0.052 nan 8.370 nan 0.000 0.508 316 V N -0.673 119.272 119.914 0.052 0.000 2.568 316 V HA -0.197 3.922 4.120 -0.000 0.000 0.253 316 V C 1.913 178.097 176.094 0.150 0.000 1.072 316 V CA 1.685 64.023 62.300 0.063 0.000 1.084 316 V CB -0.622 31.202 31.823 0.002 0.000 0.676 316 V HN 0.272 nan 8.190 nan 0.000 0.469 317 F N -0.633 119.319 119.950 0.005 0.000 2.315 317 F HA 0.139 4.666 4.527 0.000 0.000 0.284 317 F C 2.094 177.966 175.800 0.120 0.000 1.049 317 F CA 0.810 58.846 58.000 0.061 0.000 1.323 317 F CB 0.036 38.953 39.000 -0.139 0.000 1.113 317 F HN -0.047 nan 8.300 nan 0.000 0.544 318 M N 0.601 120.407 119.600 0.343 0.000 2.818 318 M HA -0.015 4.465 4.480 -0.000 0.000 0.226 318 M C 1.618 178.002 176.300 0.141 0.000 1.050 318 M CA 0.868 56.322 55.300 0.258 0.000 1.059 318 M CB -0.929 31.778 32.600 0.179 0.000 1.634 318 M HN 0.413 nan 8.290 nan 0.000 0.545 319 G N 1.195 110.040 108.800 0.075 0.000 2.641 319 G HA2 0.029 3.989 3.960 -0.000 0.000 0.211 319 G HA3 0.029 3.989 3.960 -0.000 0.000 0.211 319 G C -1.068 173.816 174.900 -0.027 0.000 1.190 319 G CA 0.040 45.141 45.100 0.001 0.000 0.842 319 G HN 0.274 nan 8.290 nan 0.000 0.585 320 P HA -0.011 nan 4.420 nan 0.000 0.226 320 P C -0.714 176.296 177.300 -0.485 0.000 1.153 320 P CA 0.770 63.686 63.100 -0.306 0.000 0.777 320 P CB 0.036 31.473 31.700 -0.437 0.000 0.794 321 Y N -0.657 119.609 120.300 -0.057 0.000 2.388 321 Y HA 0.294 4.844 4.550 0.000 0.000 0.328 321 Y C 0.718 176.745 175.900 0.213 0.000 0.963 321 Y CA -1.214 56.914 58.100 0.046 0.000 1.240 321 Y CB 0.025 38.408 38.460 -0.128 0.000 1.118 321 Y HN -0.060 nan 8.280 nan 0.000 0.484 322 H N 2.396 121.641 119.070 0.291 0.000 3.184 322 H HA 0.118 4.674 4.556 -0.000 0.000 0.274 322 H C -0.297 175.175 175.328 0.240 0.000 0.962 322 H CA 0.322 56.550 56.048 0.299 0.000 1.441 322 H CB 0.452 30.391 29.762 0.295 0.000 1.518 322 H HN 0.593 nan 8.280 nan 0.000 0.539 323 T N 5.443 119.996 114.554 -0.001 0.000 2.882 323 T HA 0.352 4.702 4.350 -0.000 0.000 0.287 323 T C -0.521 173.810 174.700 -0.616 0.000 0.992 323 T CA -0.697 61.239 62.100 -0.273 0.000 1.076 323 T CB 1.311 69.995 68.868 -0.307 0.000 0.961 323 T HN 0.382 nan 8.240 nan 0.000 0.490 324 V N 3.777 123.150 119.914 -0.901 0.000 2.443 324 V HA 0.399 4.519 4.120 -0.000 0.000 0.293 324 V C -1.086 174.358 176.094 -1.083 0.000 1.021 324 V CA -0.830 60.981 62.300 -0.815 0.000 0.848 324 V CB 1.038 32.441 31.823 -0.699 0.000 0.998 324 V HN 0.823 nan 8.190 nan 0.000 0.424 325 F N 2.776 122.165 119.950 -0.935 0.000 2.351 325 F HA 0.339 4.866 4.527 -0.000 0.000 0.362 325 F C 0.668 175.986 175.800 -0.803 0.000 1.131 325 F CA -0.650 56.529 58.000 -1.368 0.000 1.187 325 F CB 0.600 38.034 39.000 -2.610 0.000 1.434 325 F HN 0.414 nan 8.300 nan 0.000 0.553 326 D N 2.469 122.783 120.400 -0.143 0.000 2.508 326 D HA -0.062 4.578 4.640 -0.000 0.000 0.224 326 D C 1.089 177.643 176.300 0.423 0.000 1.171 326 D CA 0.134 54.212 54.000 0.129 0.000 1.006 326 D CB -0.130 40.743 40.800 0.122 0.000 1.073 326 D HN 0.508 nan 8.370 nan 0.000 0.513 327 Y N 2.677 123.260 120.300 0.473 0.000 2.145 327 Y HA -0.095 4.455 4.550 0.000 0.000 0.286 327 Y C 2.089 178.259 175.900 0.451 0.000 1.145 327 Y CA 2.167 60.699 58.100 0.720 0.000 1.148 327 Y CB -0.332 38.721 38.460 0.989 0.000 0.981 327 Y HN 0.337 nan 8.280 nan 0.000 0.507 328 G N 0.504 109.515 108.800 0.352 0.000 2.553 328 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 328 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 328 G C 1.423 176.330 174.900 0.012 0.000 1.195 328 G CA 1.255 46.439 45.100 0.141 0.000 0.779 328 G HN 0.270 nan 8.290 nan 0.000 0.577 329 K N -0.031 120.393 120.400 0.041 0.000 2.410 329 K HA 0.292 4.612 4.320 -0.000 0.000 0.200 329 K C 0.372 176.984 176.600 0.020 0.000 1.023 329 K CA -0.721 55.565 56.287 -0.002 0.000 1.149 329 K CB 0.277 32.757 32.500 -0.034 0.000 0.859 329 K HN 0.192 nan 8.250 nan 0.000 0.514 330 L N 1.182 122.445 121.223 0.066 0.000 3.660 330 L HA -0.274 4.065 4.340 -0.000 0.000 0.440 330 L C -0.437 176.546 176.870 0.188 0.000 1.262 330 L CA 1.051 55.966 54.840 0.125 0.000 0.837 330 L CB -1.186 40.868 42.059 -0.008 0.000 1.689 330 L HN 0.155 nan 8.230 nan 0.000 0.890 331 R N 0.001 120.636 120.500 0.224 0.000 2.892 331 R HA 0.877 5.217 4.340 -0.000 0.000 0.265 331 R C -0.232 176.178 176.300 0.183 0.000 1.025 331 R CA -0.850 55.363 56.100 0.188 0.000 0.982 331 R CB 1.621 31.999 30.300 0.130 0.000 1.185 331 R HN 0.164 nan 8.270 nan 0.000 0.484 332 I N -0.111 120.447 120.570 -0.019 0.000 2.499 332 I HA 0.457 4.627 4.170 -0.000 0.000 0.288 332 I C 0.274 175.891 176.117 -0.833 0.000 1.048 332 I CA -0.703 60.319 61.300 -0.463 0.000 1.062 332 I CB 2.462 40.165 38.000 -0.496 0.000 1.238 332 I HN 0.607 nan 8.210 nan 0.000 0.426 333 G N 5.008 113.122 108.800 -1.143 0.000 2.448 333 G HA2 0.806 4.766 3.960 -0.000 0.000 0.324 333 G HA3 0.806 4.766 3.960 -0.000 0.000 0.324 333 G C -1.354 172.868 174.900 -1.130 0.000 1.203 333 G CA -0.418 43.878 45.100 -1.341 0.000 0.954 333 G HN 0.370 nan 8.290 nan 0.000 0.480 334 F N 0.494 120.264 119.950 -0.299 0.000 2.540 334 F HA 0.741 5.268 4.527 -0.000 0.000 0.317 334 F C 0.360 176.210 175.800 0.082 0.000 1.104 334 F CA -0.721 57.211 58.000 -0.113 0.000 0.913 334 F CB 2.888 41.638 39.000 -0.416 0.000 1.170 334 F HN 0.725 nan 8.300 nan 0.000 0.450 335 A N 2.246 125.236 122.820 0.283 0.000 2.594 335 A HA 0.703 5.023 4.320 -0.000 0.000 0.295 335 A C -1.302 176.451 177.584 0.282 0.000 1.071 335 A CA -1.243 50.858 52.037 0.106 0.000 0.685 335 A CB 1.272 19.864 19.000 -0.679 0.000 1.285 335 A HN 0.675 nan 8.150 nan 0.000 0.405 336 K N 0.967 121.488 120.400 0.201 0.000 2.530 336 K HA 0.323 4.643 4.320 -0.000 0.000 0.280 336 K C 0.511 177.147 176.600 0.059 0.000 1.004 336 K CA 1.069 57.349 56.287 -0.012 0.000 1.071 336 K CB 0.347 32.808 32.500 -0.065 0.000 0.876 336 K HN 0.925 nan 8.250 nan 0.000 0.487 337 A N 2.447 125.310 122.820 0.071 0.000 2.302 337 A HA 0.660 4.980 4.320 -0.000 0.000 0.285 337 A C 0.137 177.829 177.584 0.180 0.000 1.105 337 A CA -0.241 51.947 52.037 0.253 0.000 0.816 337 A CB 0.673 19.918 19.000 0.409 0.000 1.067 337 A HN 0.779 nan 8.150 nan 0.000 0.489 338 A N 0.000 122.914 122.820 0.157 0.000 2.254 338 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 338 A CA 0.000 52.097 52.037 0.101 0.000 0.836 338 A CB 0.000 18.923 19.000 -0.129 0.000 0.831 338 A HN 0.000 nan 8.150 nan 0.000 0.486