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 5hmg_1_C DATA FIRST_RESID 1 DATA SEQUENCE QDLPGNDNST ATLCLGHHAV PNGTLVKTIT DDQIEVTNAT ELVQSSSTGK DATA SEQUENCE IcNNPHRILD GIDcTLIDAL LGDPHcDVFQ NETWDLFVER SKAFSNcYPY DATA SEQUENCE DVPDYASLRS LVASSGTLEF ITEGFTWTGV TQNGGSNAcK RGPGSGFFSR DATA SEQUENCE LNWLTKSGST YPVLNVTMPN NDNFDKLYIW GIHHPSTNQE QTSLYVQASG DATA SEQUENCE RVTVSTRRSQ QTIIPNIGSR PWVRGLSSRI SIYWTIVKPG DVLVINSNGN DATA SEQUENCE LIAPRGYFKM RTGKSSIMRS DAPIDTcISE cITPNGSIPN DKPFQNVNKI DATA SEQUENCE TYGAcPKYVK QNTLKLATGM RNVPEKQT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 D N 1.296 121.696 120.400 0.000 0.000 2.372 2 D HA 0.231 4.870 4.640 -0.001 0.000 0.243 2 D C -0.190 176.110 176.300 0.000 0.000 1.297 2 D CA -0.011 53.989 54.000 0.000 0.000 0.958 2 D CB 0.422 41.222 40.800 0.000 0.000 1.114 2 D HN 0.134 nan 8.370 nan 0.000 0.496 3 L N 1.676 122.899 121.223 0.000 0.000 2.357 3 L HA 0.329 4.668 4.340 -0.001 0.000 0.273 3 L C -1.839 175.032 176.870 0.000 0.000 1.080 3 L CA -1.254 53.586 54.840 0.000 0.000 0.803 3 L CB 0.828 42.887 42.059 0.000 0.000 1.174 3 L HN 0.272 nan 8.230 nan 0.000 0.443 4 P HA 0.113 nan 4.420 nan 0.000 0.260 4 P C -0.434 176.866 177.300 0.000 0.000 1.172 4 P CA -0.088 63.012 63.100 0.000 0.000 0.760 4 P CB 0.115 31.815 31.700 0.000 0.000 0.773 5 G N 2.732 111.532 108.800 0.000 0.000 2.338 5 G HA2 0.120 4.080 3.960 -0.001 0.000 0.298 5 G HA3 0.120 4.080 3.960 -0.001 0.000 0.298 5 G C 1.135 176.035 174.900 0.000 0.000 1.140 5 G CA -0.707 44.393 45.100 0.000 0.000 0.860 5 G HN 0.572 nan 8.290 nan 0.000 0.470 6 N N 1.856 120.556 118.700 0.000 0.000 2.166 6 N HA -0.116 4.624 4.740 -0.001 0.000 0.186 6 N C 0.407 175.917 175.510 0.000 0.000 1.019 6 N CA 0.768 53.818 53.050 0.000 0.000 0.856 6 N CB -0.132 38.355 38.487 0.000 0.000 0.993 6 N HN 0.541 nan 8.380 nan 0.000 0.426 7 D N 0.875 121.275 120.400 0.000 0.000 2.313 7 D HA 0.159 4.799 4.640 -0.001 0.000 0.247 7 D C -0.862 175.438 176.300 0.000 0.000 1.094 7 D CA -0.523 53.477 54.000 0.000 0.000 0.925 7 D CB 0.524 41.324 40.800 0.000 0.000 1.188 7 D HN 0.483 nan 8.370 nan 0.000 0.430 8 N N 0.137 118.837 118.700 0.000 0.000 2.549 8 N HA 0.450 5.190 4.740 -0.001 0.000 0.281 8 N C -1.707 173.803 175.510 0.000 0.000 1.084 8 N CA -0.777 52.273 53.050 0.000 0.000 0.862 8 N CB 1.664 40.151 38.487 0.000 0.000 1.333 8 N HN 0.301 nan 8.380 nan 0.000 0.523 9 S N 0.336 116.037 115.700 0.000 0.000 2.607 9 S HA 0.759 5.228 4.470 -0.001 0.000 0.273 9 S C -0.328 174.272 174.600 0.000 0.000 1.148 9 S CA -0.696 57.504 58.200 0.000 0.000 0.833 9 S CB 1.331 64.531 63.200 -0.000 0.000 1.130 9 S HN 0.629 nan 8.310 nan 0.000 0.470 10 T N -1.020 113.534 114.554 0.000 0.000 2.876 10 T HA 0.959 5.308 4.350 -0.001 0.000 0.277 10 T C 0.098 174.798 174.700 0.000 0.000 0.997 10 T CA -0.516 61.585 62.100 0.000 0.000 0.966 10 T CB 0.987 69.856 68.868 0.000 0.000 1.312 10 T HN 1.676 nan 8.240 nan 0.000 0.598 11 A N -0.219 122.601 122.820 0.000 0.000 2.593 11 A HA 0.796 5.116 4.320 -0.001 0.000 0.290 11 A C -0.766 176.818 177.584 0.000 0.000 1.126 11 A CA -0.933 51.104 52.037 -0.000 0.000 0.695 11 A CB 1.394 20.394 19.000 -0.000 0.000 1.290 11 A HN 0.878 nan 8.150 nan 0.000 0.414 12 T N 1.142 115.696 114.554 -0.000 0.000 2.881 12 T HA 0.587 4.937 4.350 -0.001 0.000 0.290 12 T C -1.060 173.640 174.700 -0.000 0.000 1.000 12 T CA -0.242 61.858 62.100 -0.000 0.000 0.978 12 T CB 1.016 69.884 68.868 -0.001 0.000 0.997 12 T HN 0.520 nan 8.240 nan 0.000 0.443 13 L N 2.352 123.575 121.223 0.000 0.000 2.341 13 L HA 0.682 5.022 4.340 -0.001 0.000 0.278 13 L C -0.952 175.919 176.870 0.000 0.000 1.005 13 L CA -0.683 54.157 54.840 0.000 0.000 0.818 13 L CB 1.317 43.376 42.059 0.001 0.000 1.259 13 L HN 0.767 nan 8.230 nan 0.000 0.418 14 C N 4.395 123.694 119.300 -0.001 0.000 2.441 14 C HA 0.574 5.033 4.460 -0.001 0.000 0.318 14 C C -0.010 174.980 174.990 -0.000 0.000 1.222 14 C CA -0.873 58.145 59.018 -0.001 0.000 1.474 14 C CB 1.558 29.295 27.740 -0.006 0.000 2.125 14 C HN 0.551 nan 8.230 nan 0.000 0.479 15 L N 2.596 123.822 121.223 0.006 0.000 2.360 15 L HA 0.898 5.238 4.340 -0.001 0.000 0.271 15 L C 0.800 177.676 176.870 0.010 0.000 1.057 15 L CA 0.755 55.602 54.840 0.012 0.000 0.803 15 L CB 1.148 43.221 42.059 0.022 0.000 1.207 15 L HN 0.964 nan 8.230 nan 0.000 0.445 16 G N -0.776 108.031 108.800 0.012 0.000 2.548 16 G HA2 0.585 4.544 3.960 -0.001 0.000 0.301 16 G HA3 0.585 4.544 3.960 -0.001 0.000 0.301 16 G C -2.046 172.863 174.900 0.016 0.000 1.349 16 G CA -0.586 44.495 45.100 -0.031 0.000 0.792 16 G HN 0.785 nan 8.290 nan 0.000 0.481 17 H N -1.554 117.547 119.070 0.053 0.000 2.895 17 H HA 0.729 5.284 4.556 -0.001 0.000 0.373 17 H C -0.013 175.417 175.328 0.171 0.000 1.174 17 H CA -0.979 55.124 56.048 0.091 0.000 1.144 17 H CB 1.072 30.896 29.762 0.103 0.000 1.793 17 H HN 0.829 nan 8.280 nan 0.000 0.551 18 H N 1.704 120.826 119.070 0.086 0.000 2.801 18 H HA 0.648 5.203 4.556 -0.001 0.000 0.377 18 H C -0.812 174.572 175.328 0.093 0.000 1.304 18 H CA -0.307 55.767 56.048 0.043 0.000 1.451 18 H CB 0.098 29.887 29.762 0.046 0.000 1.474 18 H HN 0.946 nan 8.280 nan 0.000 0.620 19 A N 1.107 123.858 122.820 -0.115 0.000 2.572 19 A HA 0.569 4.889 4.320 -0.001 0.000 0.295 19 A C -0.617 176.855 177.584 -0.186 0.000 1.072 19 A CA -0.241 51.688 52.037 -0.180 0.000 0.691 19 A CB 1.422 20.391 19.000 -0.052 0.000 1.291 19 A HN 1.008 nan 8.150 nan 0.000 0.404 20 V N -0.510 119.303 119.914 -0.169 0.000 2.769 20 V HA 0.742 4.861 4.120 -0.001 0.000 0.312 20 V C -1.804 174.255 176.094 -0.058 0.000 1.058 20 V CA -1.560 60.677 62.300 -0.104 0.000 0.952 20 V CB 1.500 33.263 31.823 -0.100 0.000 1.019 20 V HN 0.726 nan 8.190 nan 0.000 0.445 21 P HA -0.069 nan 4.420 nan 0.000 0.217 21 P C 0.557 177.845 177.300 -0.020 0.000 1.151 21 P CA 1.634 64.720 63.100 -0.023 0.000 0.828 21 P CB 0.219 31.909 31.700 -0.016 0.000 0.788 22 N N 0.659 119.346 118.700 -0.020 0.000 2.288 22 N HA 0.138 4.878 4.740 -0.001 0.000 0.199 22 N C 0.936 176.435 175.510 -0.018 0.000 1.043 22 N CA 1.058 54.099 53.050 -0.015 0.000 0.947 22 N CB -1.444 37.036 38.487 -0.011 0.000 1.140 22 N HN 0.224 nan 8.380 nan 0.000 0.490 23 G N -0.763 108.024 108.800 -0.021 0.000 2.981 23 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.686 23 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.686 23 G C -0.834 174.059 174.900 -0.012 0.000 1.068 23 G CA -0.024 45.063 45.100 -0.021 0.000 0.806 23 G HN 0.628 nan 8.290 nan 0.000 0.568 24 T N 2.953 117.502 114.554 -0.009 0.000 2.925 24 T HA 0.680 5.029 4.350 -0.001 0.000 0.285 24 T C 0.956 175.653 174.700 -0.004 0.000 1.021 24 T CA -0.622 61.475 62.100 -0.004 0.000 1.042 24 T CB 1.516 70.384 68.868 -0.000 0.000 1.037 24 T HN 0.592 nan 8.240 nan 0.000 0.481 25 L N 2.050 123.271 121.223 -0.003 0.000 2.375 25 L HA 0.732 5.072 4.340 -0.001 0.000 0.271 25 L C -0.289 176.579 176.870 -0.003 0.000 1.107 25 L CA -0.703 54.134 54.840 -0.004 0.000 0.806 25 L CB 1.274 43.330 42.059 -0.004 0.000 1.146 25 L HN 0.314 nan 8.230 nan 0.000 0.447 26 V N 2.207 122.119 119.914 -0.003 0.000 3.114 26 V HA 0.359 4.479 4.120 -0.001 0.000 0.308 26 V C -0.608 175.484 176.094 -0.005 0.000 1.168 26 V CA -0.861 61.437 62.300 -0.002 0.000 1.015 26 V CB 2.977 34.800 31.823 0.000 0.000 1.050 26 V HN 0.672 nan 8.190 nan 0.000 0.433 27 K N 1.087 121.484 120.400 -0.006 0.000 2.098 27 K HA 0.725 5.045 4.320 -0.001 0.000 0.261 27 K C -0.502 176.095 176.600 -0.006 0.000 0.987 27 K CA -0.221 56.061 56.287 -0.008 0.000 0.916 27 K CB 1.652 34.144 32.500 -0.013 0.000 1.039 27 K HN 0.762 nan 8.250 nan 0.000 0.455 28 T N 0.555 115.105 114.554 -0.007 0.000 2.716 28 T HA 0.342 4.692 4.350 -0.001 0.000 0.286 28 T C 1.284 175.980 174.700 -0.007 0.000 1.052 28 T CA -0.752 61.345 62.100 -0.006 0.000 1.024 28 T CB 0.759 69.624 68.868 -0.005 0.000 1.349 28 T HN 0.447 nan 8.240 nan 0.000 0.525 29 I N 1.007 121.574 120.570 -0.005 0.000 2.286 29 I HA -0.108 4.062 4.170 -0.001 0.000 0.245 29 I C 2.465 178.578 176.117 -0.006 0.000 1.104 29 I CA 1.513 62.810 61.300 -0.006 0.000 1.397 29 I CB -0.065 37.932 38.000 -0.004 0.000 1.072 29 I HN 0.756 nan 8.210 nan 0.000 0.417 30 T N -3.345 111.206 114.554 -0.005 0.000 3.044 30 T HA 0.164 4.513 4.350 -0.001 0.000 0.250 30 T C 0.046 174.742 174.700 -0.006 0.000 1.081 30 T CA -0.134 61.963 62.100 -0.005 0.000 1.040 30 T CB -0.201 68.665 68.868 -0.004 0.000 0.962 30 T HN 0.172 nan 8.240 nan 0.000 0.506 31 D N 1.089 121.485 120.400 -0.006 0.000 2.581 31 D HA 0.400 5.039 4.640 -0.001 0.000 0.232 31 D C -0.250 176.046 176.300 -0.007 0.000 1.143 31 D CA -0.750 53.246 54.000 -0.006 0.000 0.881 31 D CB 1.546 42.343 40.800 -0.005 0.000 1.500 31 D HN 0.124 nan 8.370 nan 0.000 0.458 32 D N -0.578 119.818 120.400 -0.008 0.000 2.469 32 D HA -0.029 4.610 4.640 -0.001 0.000 0.213 32 D C -0.350 175.945 176.300 -0.008 0.000 1.135 32 D CA 0.061 54.055 54.000 -0.009 0.000 0.834 32 D CB 0.535 41.328 40.800 -0.011 0.000 1.009 32 D HN 0.317 nan 8.370 nan 0.000 0.507 33 Q N 0.929 120.725 119.800 -0.007 0.000 2.533 33 Q HA 0.468 4.808 4.340 -0.001 0.000 0.251 33 Q C -1.298 174.699 176.000 -0.005 0.000 0.966 33 Q CA -0.288 55.512 55.803 -0.006 0.000 0.714 33 Q CB 2.521 31.256 28.738 -0.006 0.000 1.284 33 Q HN 0.226 nan 8.270 nan 0.000 0.478 34 I N 0.838 121.404 120.570 -0.005 0.000 2.509 34 I HA 0.340 4.509 4.170 -0.001 0.000 0.293 34 I C -0.690 175.424 176.117 -0.005 0.000 1.020 34 I CA -0.630 60.667 61.300 -0.005 0.000 1.088 34 I CB 1.803 39.799 38.000 -0.006 0.000 1.267 34 I HN 0.457 nan 8.210 nan 0.000 0.430 35 E N 6.759 126.956 120.200 -0.006 0.000 2.167 35 E HA 0.380 4.730 4.350 -0.001 0.000 0.284 35 E C -1.045 175.550 176.600 -0.009 0.000 1.016 35 E CA -0.506 55.890 56.400 -0.007 0.000 0.817 35 E CB 1.308 31.003 29.700 -0.007 0.000 1.080 35 E HN 0.475 nan 8.360 nan 0.000 0.397 36 V N 1.400 121.309 119.914 -0.009 0.000 2.994 36 V HA 0.311 4.430 4.120 -0.001 0.000 0.318 36 V C 1.145 177.229 176.094 -0.017 0.000 1.085 36 V CA -0.641 61.653 62.300 -0.010 0.000 0.998 36 V CB 1.403 33.225 31.823 -0.002 0.000 1.063 36 V HN 0.638 nan 8.190 nan 0.000 0.447 37 T N 1.803 116.343 114.554 -0.024 0.000 2.849 37 T HA -0.045 4.305 4.350 -0.001 0.000 0.270 37 T C 0.601 175.292 174.700 -0.014 0.000 1.066 37 T CA 2.481 64.553 62.100 -0.047 0.000 1.130 37 T CB -0.599 68.234 68.868 -0.059 0.000 0.864 37 T HN 0.937 nan 8.240 nan 0.000 0.481 38 N N -1.113 117.591 118.700 0.006 0.000 2.928 38 N HA 0.496 5.235 4.740 -0.001 0.000 0.247 38 N C -1.878 173.641 175.510 0.015 0.000 1.141 38 N CA -0.073 52.986 53.050 0.014 0.000 0.977 38 N CB 0.968 39.473 38.487 0.030 0.000 1.663 38 N HN 0.119 nan 8.380 nan 0.000 0.509 39 A N 0.700 123.528 122.820 0.013 0.000 2.532 39 A HA 0.852 5.172 4.320 -0.001 0.000 0.290 39 A C -1.118 176.475 177.584 0.016 0.000 1.143 39 A CA -0.532 51.513 52.037 0.014 0.000 0.728 39 A CB 1.628 20.635 19.000 0.011 0.000 1.317 39 A HN 0.554 nan 8.150 nan 0.000 0.414 40 T N -0.397 114.168 114.554 0.018 0.000 2.893 40 T HA 0.531 4.880 4.350 -0.001 0.000 0.293 40 T C -1.134 173.580 174.700 0.023 0.000 1.027 40 T CA -0.281 61.830 62.100 0.018 0.000 0.988 40 T CB 1.385 70.263 68.868 0.017 0.000 1.043 40 T HN 0.755 nan 8.240 nan 0.000 0.461 41 E N 3.583 123.797 120.200 0.023 0.000 2.223 41 E HA 0.282 4.631 4.350 -0.001 0.000 0.282 41 E C 0.426 177.051 176.600 0.043 0.000 1.046 41 E CA -0.056 56.362 56.400 0.030 0.000 0.857 41 E CB 0.354 30.069 29.700 0.025 0.000 1.055 41 E HN 0.634 nan 8.360 nan 0.000 0.409 42 L N 3.599 124.863 121.223 0.068 0.000 2.567 42 L HA 0.210 4.549 4.340 -0.001 0.000 0.225 42 L C -0.195 176.763 176.870 0.146 0.000 1.119 42 L CA -0.102 54.803 54.840 0.108 0.000 0.871 42 L CB 0.445 42.612 42.059 0.179 0.000 1.036 42 L HN 0.326 nan 8.230 nan 0.000 0.459 43 V N 0.487 120.463 119.914 0.104 0.000 2.347 43 V HA 0.202 4.321 4.120 -0.001 0.000 0.280 43 V C -0.009 176.122 176.094 0.062 0.000 1.021 43 V CA -0.653 61.706 62.300 0.099 0.000 0.847 43 V CB 1.508 33.358 31.823 0.044 0.000 0.990 43 V HN 0.121 nan 8.190 nan 0.000 0.444 44 Q N 3.652 123.491 119.800 0.065 0.000 2.296 44 Q HA 0.270 4.610 4.340 -0.001 0.000 0.262 44 Q C 0.585 176.615 176.000 0.050 0.000 0.981 44 Q CA 0.389 56.222 55.803 0.050 0.000 0.905 44 Q CB 1.233 30.002 28.738 0.051 0.000 1.186 44 Q HN 0.865 nan 8.270 nan 0.000 0.399 45 S N 1.040 116.764 115.700 0.041 0.000 2.846 45 S HA 0.392 4.861 4.470 -0.001 0.000 0.249 45 S C -0.619 174.006 174.600 0.042 0.000 1.028 45 S CA -0.056 58.168 58.200 0.040 0.000 1.043 45 S CB -0.047 63.169 63.200 0.026 0.000 0.990 45 S HN 0.532 nan 8.310 nan 0.000 0.564 46 S N 0.199 115.925 115.700 0.043 0.000 2.533 46 S HA 0.721 5.191 4.470 -0.001 0.000 0.271 46 S C -0.765 173.859 174.600 0.041 0.000 1.143 46 S CA -0.597 57.627 58.200 0.039 0.000 0.891 46 S CB 1.612 64.830 63.200 0.030 0.000 1.105 46 S HN 0.138 nan 8.310 nan 0.000 0.468 47 S N 0.516 116.240 115.700 0.040 0.000 2.654 47 S HA 0.569 5.039 4.470 -0.001 0.000 0.283 47 S C 1.483 176.102 174.600 0.032 0.000 1.180 47 S CA 0.080 58.304 58.200 0.039 0.000 1.021 47 S CB 0.981 64.206 63.200 0.041 0.000 1.018 47 S HN 1.073 nan 8.310 nan 0.000 0.532 48 T N 0.312 114.884 114.554 0.031 0.000 2.995 48 T HA 0.214 4.563 4.350 -0.001 0.000 0.269 48 T C 1.450 176.165 174.700 0.024 0.000 1.091 48 T CA 1.007 63.123 62.100 0.026 0.000 1.128 48 T CB -0.641 68.243 68.868 0.026 0.000 0.891 48 T HN 1.656 nan 8.240 nan 0.000 0.492 49 G N 0.771 109.587 108.800 0.026 0.000 2.157 49 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.248 49 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.248 49 G C -0.131 174.781 174.900 0.021 0.000 0.979 49 G CA 0.172 45.286 45.100 0.023 0.000 0.650 49 G HN 0.725 nan 8.290 nan 0.000 0.529 50 K N -0.405 120.009 120.400 0.024 0.000 2.464 50 K HA 0.639 4.958 4.320 -0.001 0.000 0.253 50 K C -0.190 176.427 176.600 0.028 0.000 0.933 50 K CA -0.968 55.332 56.287 0.022 0.000 0.801 50 K CB 2.126 34.638 32.500 0.019 0.000 1.271 50 K HN 0.117 nan 8.250 nan 0.000 0.430 51 I N 2.640 123.226 120.570 0.026 0.000 2.322 51 I HA 0.092 4.261 4.170 -0.001 0.000 0.292 51 I C -0.084 176.056 176.117 0.038 0.000 1.060 51 I CA -0.612 60.710 61.300 0.036 0.000 1.309 51 I CB 0.534 38.548 38.000 0.024 0.000 1.415 51 I HN 0.530 nan 8.210 nan 0.000 0.492 52 c N 5.955 124.585 118.600 0.050 0.000 2.648 52 c HA -0.011 4.559 4.570 -0.001 0.000 0.415 52 c C 1.642 175.763 174.090 0.052 0.000 1.366 52 c CA -0.564 55.791 56.329 0.044 0.000 1.756 52 c CB -0.743 41.793 42.510 0.043 0.000 2.549 52 c HN 0.801 nan 8.230 nan 0.000 0.597 53 N N 2.520 121.241 118.700 0.036 0.000 2.413 53 N HA -0.022 4.717 4.740 -0.001 0.000 0.207 53 N C -0.236 175.297 175.510 0.037 0.000 1.206 53 N CA 0.297 53.371 53.050 0.039 0.000 0.832 53 N CB -0.287 38.214 38.487 0.023 0.000 1.037 53 N HN 0.731 nan 8.380 nan 0.000 0.467 54 N N -0.186 118.530 118.700 0.028 0.000 2.431 54 N HA 0.174 4.914 4.740 -0.001 0.000 0.275 54 N C -2.796 172.686 175.510 -0.047 0.000 1.091 54 N CA -1.034 52.012 53.050 -0.005 0.000 0.922 54 N CB 2.664 41.147 38.487 -0.007 0.000 1.666 54 N HN -0.136 nan 8.380 nan 0.000 0.484 55 P HA 0.098 nan 4.420 nan 0.000 0.255 55 P C -0.371 176.847 177.300 -0.137 0.000 1.248 55 P CA 0.386 63.394 63.100 -0.154 0.000 0.807 55 P CB 0.276 31.864 31.700 -0.186 0.000 1.150 56 H N 0.680 119.805 119.070 0.092 0.000 2.505 56 H HA 0.274 4.831 4.556 0.001 0.000 0.351 56 H C 0.509 175.885 175.328 0.080 0.000 1.151 56 H CA -0.360 55.761 56.048 0.123 0.000 1.339 56 H CB 1.020 30.912 29.762 0.216 0.000 1.483 56 H HN -0.076 nan 8.280 nan 0.000 0.558 57 R N 2.308 122.933 120.500 0.208 0.000 2.309 57 R HA 0.166 4.505 4.340 -0.001 0.000 0.331 57 R C -0.279 176.098 176.300 0.129 0.000 1.116 57 R CA -0.174 56.008 56.100 0.135 0.000 0.970 57 R CB -0.397 29.974 30.300 0.117 0.000 1.024 57 R HN 0.409 nan 8.270 nan 0.000 0.472 58 I N 4.999 125.620 120.570 0.085 0.000 2.312 58 I HA 0.114 4.283 4.170 -0.001 0.000 0.290 58 I C -0.440 175.671 176.117 -0.009 0.000 1.008 58 I CA -0.659 60.659 61.300 0.029 0.000 1.226 58 I CB 1.289 39.299 38.000 0.016 0.000 1.371 58 I HN 0.312 nan 8.210 nan 0.000 0.468 59 L N 7.505 128.693 121.223 -0.060 0.000 2.257 59 L HA 0.384 4.724 4.340 -0.001 0.000 0.290 59 L C -0.246 176.391 176.870 -0.389 0.000 1.044 59 L CA -0.054 54.696 54.840 -0.151 0.000 0.810 59 L CB 0.833 42.830 42.059 -0.103 0.000 1.193 59 L HN 0.430 nan 8.230 nan 0.000 0.425 60 D N 3.111 123.370 120.400 -0.235 0.000 2.312 60 D HA 0.218 4.858 4.640 -0.001 0.000 0.252 60 D C 1.029 177.168 176.300 -0.268 0.000 1.150 60 D CA 0.207 54.062 54.000 -0.243 0.000 0.870 60 D CB 2.019 42.761 40.800 -0.097 0.000 1.153 60 D HN 0.724 nan 8.370 nan 0.000 0.457 61 G N 4.258 112.785 108.800 -0.456 0.000 2.744 61 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.211 61 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.211 61 G C 1.441 176.327 174.900 -0.024 0.000 1.143 61 G CA 0.202 45.033 45.100 -0.449 0.000 0.788 61 G HN 0.646 nan 8.290 nan 0.000 0.534 62 I N 1.467 122.062 120.570 0.042 0.000 4.907 62 I HA -0.326 3.844 4.170 -0.001 0.000 0.038 62 I C 0.974 177.161 176.117 0.117 0.000 0.635 62 I CA 2.225 63.587 61.300 0.105 0.000 0.208 62 I CB -1.703 36.402 38.000 0.176 0.000 0.321 62 I HN 0.469 nan 8.210 nan 0.000 0.150 63 D N 2.094 122.605 120.400 0.185 0.000 2.525 63 D HA 0.355 4.995 4.640 -0.001 0.000 0.229 63 D C -0.121 176.256 176.300 0.128 0.000 1.202 63 D CA -0.224 53.915 54.000 0.231 0.000 0.828 63 D CB -0.285 40.780 40.800 0.442 0.000 1.008 63 D HN 0.393 nan 8.370 nan 0.000 0.493 64 c N 0.182 118.768 118.600 -0.022 0.000 2.411 64 c HA 0.662 5.232 4.570 -0.001 0.000 0.330 64 c C 0.504 174.502 174.090 -0.154 0.000 1.224 64 c CA -0.497 55.709 56.329 -0.205 0.000 1.770 64 c CB 1.442 43.717 42.510 -0.391 0.000 2.297 64 c HN 0.267 nan 8.230 nan 0.000 0.507 65 T N 2.520 116.984 114.554 -0.150 0.000 2.913 65 T HA 0.178 4.527 4.350 -0.001 0.000 0.287 65 T C 1.155 175.645 174.700 -0.350 0.000 1.008 65 T CA -0.392 61.620 62.100 -0.146 0.000 1.067 65 T CB 0.912 69.748 68.868 -0.052 0.000 0.996 65 T HN 0.587 nan 8.240 nan 0.000 0.513 66 L N 3.157 123.990 121.223 -0.651 0.000 2.013 66 L HA -0.103 4.237 4.340 -0.001 0.000 0.212 66 L C 2.087 178.580 176.870 -0.628 0.000 1.073 66 L CA 1.774 55.982 54.840 -1.053 0.000 0.753 66 L CB -0.690 40.530 42.059 -1.399 0.000 0.890 66 L HN 0.636 nan 8.230 nan 0.000 0.432 67 I N -0.030 120.259 120.570 -0.468 0.000 2.208 67 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 67 I C 2.176 178.110 176.117 -0.305 0.000 1.097 67 I CA 1.524 62.590 61.300 -0.390 0.000 1.363 67 I CB -1.420 36.398 38.000 -0.305 0.000 1.051 67 I HN 0.393 nan 8.210 nan 0.000 0.413 68 D N 0.969 121.253 120.400 -0.194 0.000 2.144 68 D HA -0.093 4.547 4.640 -0.001 0.000 0.200 68 D C 2.260 178.451 176.300 -0.182 0.000 0.978 68 D CA 1.404 55.318 54.000 -0.143 0.000 0.833 68 D CB 0.069 40.815 40.800 -0.090 0.000 0.961 68 D HN 0.302 nan 8.370 nan 0.000 0.470 69 A N 1.120 123.783 122.820 -0.262 0.000 1.908 69 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 69 A C 2.218 179.734 177.584 -0.114 0.000 1.181 69 A CA 1.053 52.977 52.037 -0.189 0.000 0.627 69 A CB -0.722 18.080 19.000 -0.331 0.000 0.818 69 A HN 0.234 nan 8.150 nan 0.000 0.445 70 L N -0.309 120.770 121.223 -0.239 0.000 1.976 70 L HA -0.107 4.232 4.340 -0.001 0.000 0.209 70 L C 2.361 179.142 176.870 -0.148 0.000 1.071 70 L CA 1.843 56.516 54.840 -0.278 0.000 0.746 70 L CB -0.400 41.357 42.059 -0.503 0.000 0.890 70 L HN 0.398 nan 8.230 nan 0.000 0.432 71 L N -0.266 120.810 121.223 -0.246 0.000 2.083 71 L HA 0.020 4.360 4.340 -0.001 0.000 0.209 71 L C 1.278 178.136 176.870 -0.020 0.000 1.083 71 L CA 0.837 55.513 54.840 -0.273 0.000 0.752 71 L CB -0.869 40.767 42.059 -0.705 0.000 0.899 71 L HN 0.652 nan 8.230 nan 0.000 0.433 72 G N 0.883 109.708 108.800 0.041 0.000 2.467 72 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.242 72 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.242 72 G C -0.141 174.833 174.900 0.124 0.000 1.127 72 G CA -0.099 45.051 45.100 0.083 0.000 0.924 72 G HN 0.328 nan 8.290 nan 0.000 0.499 73 D N 0.360 120.825 120.400 0.108 0.000 2.493 73 D HA 0.124 4.764 4.640 -0.001 0.000 0.240 73 D C -0.086 176.193 176.300 -0.035 0.000 1.142 73 D CA -0.880 53.111 54.000 -0.014 0.000 0.872 73 D CB 1.071 41.864 40.800 -0.010 0.000 1.173 73 D HN 0.168 nan 8.370 nan 0.000 0.467 74 P HA -0.209 nan 4.420 nan 0.000 0.216 74 P C 1.211 178.551 177.300 0.067 0.000 1.157 74 P CA 1.568 64.686 63.100 0.030 0.000 0.880 74 P CB -0.270 31.453 31.700 0.039 0.000 0.791 75 H N -1.468 117.597 119.070 -0.008 0.000 2.567 75 H HA 0.034 4.590 4.556 -0.001 0.000 0.276 75 H C 0.053 175.401 175.328 0.033 0.000 1.016 75 H CA 0.793 56.846 56.048 0.008 0.000 1.186 75 H CB -0.716 29.028 29.762 -0.030 0.000 1.351 75 H HN 0.144 nan 8.280 nan 0.000 0.605 76 c N 1.049 119.525 118.600 -0.206 0.000 3.115 76 c HA 0.168 4.738 4.570 -0.001 0.000 0.277 76 c C 1.435 175.597 174.090 0.120 0.000 1.460 76 c CA -0.663 55.637 56.329 -0.049 0.000 1.789 76 c CB -0.016 42.392 42.510 -0.170 0.000 2.674 76 c HN 0.467 nan 8.230 nan 0.000 0.582 77 D N 1.622 122.054 120.400 0.053 0.000 2.351 77 D HA -0.084 4.555 4.640 -0.001 0.000 0.216 77 D C 2.020 178.336 176.300 0.027 0.000 0.968 77 D CA 0.914 54.948 54.000 0.056 0.000 0.899 77 D CB 0.200 41.025 40.800 0.041 0.000 0.907 77 D HN 0.343 nan 8.370 nan 0.000 0.514 78 V N 0.499 120.387 119.914 -0.044 0.000 2.324 78 V HA -0.264 3.856 4.120 -0.001 0.000 0.250 78 V C 1.884 177.789 176.094 -0.315 0.000 1.060 78 V CA 1.401 63.559 62.300 -0.236 0.000 1.042 78 V CB -0.796 30.741 31.823 -0.476 0.000 0.650 78 V HN 0.134 nan 8.190 nan 0.000 0.450 79 F N -0.065 119.897 119.950 0.019 0.000 2.811 79 F HA 0.125 4.652 4.527 -0.001 0.000 0.301 79 F C 1.415 177.272 175.800 0.096 0.000 1.151 79 F CA -0.089 57.948 58.000 0.062 0.000 1.412 79 F CB -0.649 38.395 39.000 0.073 0.000 1.113 79 F HN 0.228 nan 8.300 nan 0.000 0.579 80 Q N 0.964 120.866 119.800 0.169 0.000 2.300 80 Q HA -0.045 4.295 4.340 -0.001 0.000 0.280 80 Q C 0.337 176.436 176.000 0.164 0.000 1.033 80 Q CA 0.144 56.047 55.803 0.166 0.000 0.903 80 Q CB 0.111 28.913 28.738 0.107 0.000 1.195 80 Q HN 0.218 nan 8.270 nan 0.000 0.386 81 N N 0.588 119.410 118.700 0.203 0.000 2.741 81 N HA -0.159 4.580 4.740 -0.001 0.000 0.251 81 N C -0.685 174.929 175.510 0.174 0.000 1.112 81 N CA 0.995 54.148 53.050 0.171 0.000 0.750 81 N CB -0.519 38.031 38.487 0.104 0.000 1.119 81 N HN 0.537 nan 8.380 nan 0.000 0.561 82 E N -0.210 120.146 120.200 0.259 0.000 2.376 82 E HA 0.483 4.833 4.350 -0.001 0.000 0.254 82 E C 0.157 176.955 176.600 0.330 0.000 1.213 82 E CA 0.321 56.899 56.400 0.296 0.000 0.945 82 E CB 0.825 30.772 29.700 0.410 0.000 1.057 82 E HN 0.115 nan 8.360 nan 0.000 0.479 83 T N 0.891 115.632 114.554 0.313 0.000 2.956 83 T HA 0.555 4.904 4.350 -0.001 0.000 0.312 83 T C -1.636 173.205 174.700 0.235 0.000 1.151 83 T CA -0.677 61.481 62.100 0.097 0.000 1.024 83 T CB 0.564 69.433 68.868 0.001 0.000 1.140 83 T HN 0.497 nan 8.240 nan 0.000 0.473 84 W N 1.916 123.256 121.300 0.067 0.000 3.066 84 W HA 0.704 5.363 4.660 -0.001 0.000 0.330 84 W C -0.620 175.915 176.519 0.027 0.000 1.253 84 W CA -0.802 56.570 57.345 0.046 0.000 1.187 84 W CB 0.355 29.858 29.460 0.072 0.000 1.434 84 W HN 0.360 nan 8.180 nan 0.000 0.572 85 D N 0.403 120.904 120.400 0.170 0.000 2.431 85 D HA 0.133 4.773 4.640 -0.001 0.000 0.235 85 D C -0.495 175.825 176.300 0.034 0.000 0.980 85 D CA 0.811 54.868 54.000 0.094 0.000 0.912 85 D CB 0.618 41.511 40.800 0.155 0.000 1.056 85 D HN 0.184 nan 8.370 nan 0.000 0.494 86 L N 0.502 121.751 121.223 0.044 0.000 2.406 86 L HA 0.403 4.742 4.340 -0.001 0.000 0.272 86 L C -1.591 175.277 176.870 -0.003 0.000 0.980 86 L CA -0.863 53.879 54.840 -0.164 0.000 0.831 86 L CB 1.666 43.428 42.059 -0.494 0.000 1.253 86 L HN -0.199 nan 8.230 nan 0.000 0.406 87 F N 5.490 125.245 119.950 -0.326 0.000 2.411 87 F HA 0.632 5.159 4.527 -0.000 0.000 0.350 87 F C -0.490 175.103 175.800 -0.344 0.000 1.114 87 F CA -0.453 57.204 58.000 -0.572 0.000 1.135 87 F CB 1.188 39.493 39.000 -1.158 0.000 1.120 87 F HN 0.231 nan 8.300 nan 0.000 0.495 88 V N 6.109 125.817 119.914 -0.342 0.000 2.370 88 V HA 0.212 4.332 4.120 -0.001 0.000 0.279 88 V C -0.214 175.826 176.094 -0.091 0.000 1.029 88 V CA -0.699 61.511 62.300 -0.150 0.000 0.870 88 V CB 1.273 33.005 31.823 -0.151 0.000 0.984 88 V HN 0.698 nan 8.190 nan 0.000 0.451 89 E N 4.707 124.932 120.200 0.042 0.000 2.146 89 E HA 0.391 4.740 4.350 -0.001 0.000 0.282 89 E C -0.512 176.095 176.600 0.013 0.000 0.989 89 E CA -0.779 55.657 56.400 0.061 0.000 0.799 89 E CB 0.922 30.649 29.700 0.044 0.000 1.088 89 E HN 0.457 nan 8.360 nan 0.000 0.397 90 R N 1.226 121.735 120.500 0.014 0.000 2.486 90 R HA 0.107 4.447 4.340 -0.001 0.000 0.286 90 R C 1.174 177.493 176.300 0.031 0.000 0.999 90 R CA -0.193 55.918 56.100 0.018 0.000 0.993 90 R CB 1.244 31.560 30.300 0.026 0.000 1.084 90 R HN 0.643 nan 8.270 nan 0.000 0.487 91 S N 1.388 117.104 115.700 0.026 0.000 2.442 91 S HA -0.097 4.372 4.470 -0.001 0.000 0.236 91 S C 0.823 175.450 174.600 0.045 0.000 1.007 91 S CA 0.877 59.093 58.200 0.027 0.000 0.965 91 S CB 0.056 63.266 63.200 0.017 0.000 0.773 91 S HN 0.440 nan 8.310 nan 0.000 0.504 92 K N 1.840 122.277 120.400 0.061 0.000 2.469 92 K HA 0.421 4.741 4.320 -0.001 0.000 0.201 92 K C 0.517 177.217 176.600 0.167 0.000 1.028 92 K CA 0.284 56.625 56.287 0.090 0.000 1.170 92 K CB -0.047 32.499 32.500 0.078 0.000 0.874 92 K HN 0.510 nan 8.250 nan 0.000 0.507 93 A N 1.680 124.588 122.820 0.146 0.000 2.407 93 A HA 0.488 4.808 4.320 -0.001 0.000 0.248 93 A C -0.012 177.721 177.584 0.249 0.000 1.082 93 A CA -0.301 51.840 52.037 0.175 0.000 0.785 93 A CB -0.084 18.962 19.000 0.077 0.000 1.020 93 A HN 0.323 nan 8.150 nan 0.000 0.489 94 F N -0.383 119.637 119.950 0.117 0.000 2.726 94 F HA 0.855 5.381 4.527 -0.001 0.000 0.324 94 F C -0.239 175.673 175.800 0.186 0.000 1.140 94 F CA -0.718 57.327 58.000 0.074 0.000 0.964 94 F CB 1.316 40.304 39.000 -0.019 0.000 1.399 94 F HN 0.484 nan 8.300 nan 0.000 0.491 95 S N 1.078 116.850 115.700 0.120 0.000 2.546 95 S HA 0.585 5.055 4.470 -0.001 0.000 0.274 95 S C -1.900 172.800 174.600 0.166 0.000 1.121 95 S CA -0.896 57.350 58.200 0.077 0.000 0.887 95 S CB 1.768 65.069 63.200 0.168 0.000 1.094 95 S HN 0.947 nan 8.310 nan 0.000 0.474 96 N N -0.058 118.717 118.700 0.126 0.000 2.701 96 N HA 0.484 5.224 4.740 -0.001 0.000 0.258 96 N C -1.115 174.420 175.510 0.041 0.000 1.262 96 N CA -0.278 52.843 53.050 0.120 0.000 0.780 96 N CB 0.699 39.298 38.487 0.187 0.000 1.380 96 N HN 0.664 nan 8.380 nan 0.000 0.548 97 c N 1.245 119.839 118.600 -0.010 0.000 3.254 97 c HA 0.480 5.049 4.570 -0.001 0.000 0.374 97 c C -0.883 173.157 174.090 -0.083 0.000 1.710 97 c CA -0.762 55.461 56.329 -0.177 0.000 1.149 97 c CB 0.246 42.441 42.510 -0.524 0.000 2.019 97 c HN 0.673 nan 8.230 nan 0.000 0.427 98 Y N 3.315 123.443 120.300 -0.287 0.000 2.712 98 Y HA 0.218 4.768 4.550 -0.001 0.000 0.333 98 Y C -1.567 174.420 175.900 0.145 0.000 1.225 98 Y CA -0.063 58.017 58.100 -0.035 0.000 1.499 98 Y CB 0.683 39.126 38.460 -0.027 0.000 1.288 98 Y HN 0.417 nan 8.280 nan 0.000 0.575 99 P HA -0.034 nan 4.420 nan 0.000 0.266 99 P C -1.562 175.934 177.300 0.327 0.000 1.215 99 P CA 0.746 63.950 63.100 0.173 0.000 0.763 99 P CB -0.128 31.577 31.700 0.008 0.000 0.806 100 Y N 0.993 121.384 120.300 0.152 0.000 2.633 100 Y HA 0.760 5.310 4.550 -0.001 0.000 0.339 100 Y C -0.792 175.113 175.900 0.009 0.000 1.045 100 Y CA -1.629 56.514 58.100 0.072 0.000 1.098 100 Y CB 1.362 39.810 38.460 -0.021 0.000 1.296 100 Y HN 0.361 nan 8.280 nan 0.000 0.494 101 D N -0.779 119.655 120.400 0.058 0.000 2.756 101 D HA 0.561 5.201 4.640 -0.001 0.000 0.226 101 D C -1.937 174.402 176.300 0.066 0.000 1.186 101 D CA -0.858 53.107 54.000 -0.058 0.000 0.845 101 D CB 2.351 43.105 40.800 -0.077 0.000 1.610 101 D HN 0.502 nan 8.370 nan 0.000 0.465 102 V N 1.963 121.927 119.914 0.082 0.000 2.304 102 V HA 0.435 4.555 4.120 -0.001 0.000 0.278 102 V C -2.298 173.784 176.094 -0.019 0.000 1.018 102 V CA -1.552 60.772 62.300 0.041 0.000 0.814 102 V CB 1.026 32.985 31.823 0.226 0.000 1.021 102 V HN 0.576 nan 8.190 nan 0.000 0.440 103 P HA 0.159 nan 4.420 nan 0.000 0.267 103 P C 0.139 177.427 177.300 -0.019 0.000 1.209 103 P CA 0.421 63.472 63.100 -0.081 0.000 0.763 103 P CB 0.215 31.848 31.700 -0.112 0.000 0.816 104 D N 2.146 122.574 120.400 0.046 0.000 2.705 104 D HA -0.269 4.371 4.640 -0.001 0.000 0.240 104 D C 0.282 176.640 176.300 0.098 0.000 1.137 104 D CA 0.492 54.544 54.000 0.088 0.000 0.677 104 D CB -1.613 39.258 40.800 0.118 0.000 1.049 104 D HN 0.439 nan 8.370 nan 0.000 0.427 105 Y N 0.315 120.587 120.300 -0.047 0.000 2.151 105 Y HA -0.246 4.304 4.550 -0.001 0.000 0.284 105 Y C 2.274 178.121 175.900 -0.089 0.000 1.166 105 Y CA 2.955 61.011 58.100 -0.074 0.000 1.163 105 Y CB -0.505 37.912 38.460 -0.072 0.000 0.974 105 Y HN 0.326 nan 8.280 nan 0.000 0.511 106 A N -0.827 122.058 122.820 0.108 0.000 1.892 106 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 106 A C 2.413 179.945 177.584 -0.087 0.000 1.188 106 A CA 2.413 54.460 52.037 0.016 0.000 0.631 106 A CB -1.223 17.803 19.000 0.044 0.000 0.822 106 A HN 0.502 nan 8.150 nan 0.000 0.447 107 S N -0.678 114.985 115.700 -0.061 0.000 2.387 107 S HA 0.027 4.497 4.470 -0.001 0.000 0.226 107 S C 1.840 176.245 174.600 -0.326 0.000 1.026 107 S CA 0.864 58.993 58.200 -0.118 0.000 0.972 107 S CB -0.347 62.865 63.200 0.020 0.000 0.814 107 S HN 0.487 nan 8.310 nan 0.000 0.477 108 L N 1.406 122.389 121.223 -0.400 0.000 2.017 108 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 108 L C 2.764 179.304 176.870 -0.551 0.000 1.073 108 L CA 1.470 55.935 54.840 -0.625 0.000 0.745 108 L CB -0.318 41.425 42.059 -0.526 0.000 0.894 108 L HN 0.281 nan 8.230 nan 0.000 0.432 109 R N -0.825 119.347 120.500 -0.546 0.000 2.091 109 R HA -0.215 4.124 4.340 -0.001 0.000 0.238 109 R C 2.512 178.606 176.300 -0.344 0.000 1.136 109 R CA 1.882 57.684 56.100 -0.496 0.000 0.959 109 R CB -0.248 29.759 30.300 -0.488 0.000 0.856 109 R HN 0.310 nan 8.270 nan 0.000 0.437 110 S N 0.593 116.128 115.700 -0.275 0.000 2.348 110 S HA -0.141 4.329 4.470 -0.001 0.000 0.221 110 S C 1.993 176.471 174.600 -0.202 0.000 1.033 110 S CA 1.589 59.675 58.200 -0.190 0.000 1.010 110 S CB -0.267 62.849 63.200 -0.140 0.000 0.891 110 S HN 0.430 nan 8.310 nan 0.000 0.442 111 L N 0.376 121.421 121.223 -0.298 0.000 2.217 111 L HA 0.224 4.564 4.340 -0.001 0.000 0.211 111 L C 2.176 178.902 176.870 -0.240 0.000 1.107 111 L CA 0.983 55.655 54.840 -0.280 0.000 0.783 111 L CB -0.875 40.932 42.059 -0.420 0.000 0.919 111 L HN 0.140 nan 8.230 nan 0.000 0.442 112 V N 1.017 120.761 119.914 -0.284 0.000 2.307 112 V HA -0.198 3.922 4.120 -0.001 0.000 0.245 112 V C 3.056 179.158 176.094 0.013 0.000 1.045 112 V CA 1.779 63.962 62.300 -0.194 0.000 1.024 112 V CB -1.100 30.535 31.823 -0.313 0.000 0.651 112 V HN 0.592 nan 8.190 nan 0.000 0.449 113 A N -0.149 122.662 122.820 -0.015 0.000 1.972 113 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 113 A C 2.401 180.110 177.584 0.210 0.000 1.169 113 A CA 2.254 54.395 52.037 0.174 0.000 0.635 113 A CB -0.497 18.488 19.000 -0.024 0.000 0.810 113 A HN 0.557 nan 8.150 nan 0.000 0.446 114 S N -0.877 114.850 115.700 0.045 0.000 2.425 114 S HA -0.052 4.418 4.470 -0.001 0.000 0.225 114 S C 2.131 176.703 174.600 -0.046 0.000 1.024 114 S CA 0.910 59.120 58.200 0.016 0.000 0.951 114 S CB -0.202 62.989 63.200 -0.014 0.000 0.796 114 S HN 0.611 nan 8.310 nan 0.000 0.498 115 S N 0.741 116.397 115.700 -0.073 0.000 2.370 115 S HA -0.009 4.461 4.470 -0.001 0.000 0.226 115 S C 1.805 176.241 174.600 -0.273 0.000 1.033 115 S CA 1.589 59.712 58.200 -0.128 0.000 1.011 115 S CB -0.751 62.386 63.200 -0.105 0.000 0.852 115 S HN 0.861 nan 8.310 nan 0.000 0.457 116 G N -0.356 108.172 108.800 -0.453 0.000 2.179 116 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.260 116 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.260 116 G C 0.326 174.300 174.900 -1.543 0.000 0.977 116 G CA 0.842 45.209 45.100 -1.221 0.000 0.641 116 G HN 0.892 nan 8.290 nan 0.000 0.533 117 T N -1.191 112.883 114.554 -0.800 0.000 2.906 117 T HA 0.657 5.007 4.350 -0.001 0.000 0.295 117 T C -0.216 174.467 174.700 -0.029 0.000 1.061 117 T CA -0.404 61.465 62.100 -0.385 0.000 1.000 117 T CB 1.511 70.262 68.868 -0.195 0.000 1.103 117 T HN 0.541 nan 8.240 nan 0.000 0.486 118 L N 2.512 123.853 121.223 0.196 0.000 3.229 118 L HA 0.476 4.815 4.340 -0.001 0.000 0.286 118 L C 0.375 177.500 176.870 0.425 0.000 1.239 118 L CA 0.106 55.173 54.840 0.378 0.000 1.035 118 L CB 0.158 42.479 42.059 0.438 0.000 1.408 118 L HN 0.719 nan 8.230 nan 0.000 0.593 119 E N 0.494 120.843 120.200 0.248 0.000 2.498 119 E HA -0.048 4.301 4.350 -0.001 0.000 0.252 119 E C -0.877 175.792 176.600 0.114 0.000 1.025 119 E CA 0.446 56.928 56.400 0.137 0.000 0.938 119 E CB 0.277 29.988 29.700 0.018 0.000 0.947 119 E HN 0.068 nan 8.360 nan 0.000 0.478 120 F N 4.866 124.721 119.950 -0.158 0.000 2.458 120 F HA 0.339 4.865 4.527 -0.001 0.000 0.336 120 F C -0.752 174.821 175.800 -0.378 0.000 1.114 120 F CA -1.222 56.537 58.000 -0.401 0.000 0.987 120 F CB 0.748 39.484 39.000 -0.439 0.000 1.130 120 F HN 0.230 nan 8.300 nan 0.000 0.458 121 I N 4.967 124.769 120.570 -1.281 0.000 2.362 121 I HA 0.214 4.383 4.170 -0.001 0.000 0.289 121 I C 0.112 175.514 176.117 -1.192 0.000 0.994 121 I CA -0.484 60.176 61.300 -1.066 0.000 1.158 121 I CB 1.106 38.347 38.000 -1.264 0.000 1.315 121 I HN 0.488 nan 8.210 nan 0.000 0.451 122 T N 6.503 120.692 114.554 -0.608 0.000 2.869 122 T HA 0.288 4.638 4.350 -0.001 0.000 0.295 122 T C 0.259 174.874 174.700 -0.141 0.000 0.987 122 T CA -0.340 61.578 62.100 -0.303 0.000 1.109 122 T CB 1.047 69.906 68.868 -0.016 0.000 0.932 122 T HN 0.442 nan 8.240 nan 0.000 0.518 123 E N 0.730 120.943 120.200 0.021 0.000 2.221 123 E HA 0.469 4.819 4.350 -0.001 0.000 0.268 123 E C 0.354 176.932 176.600 -0.037 0.000 0.933 123 E CA -0.942 55.445 56.400 -0.022 0.000 0.809 123 E CB 1.465 31.132 29.700 -0.055 0.000 1.190 123 E HN 0.715 nan 8.360 nan 0.000 0.406 124 G N 2.382 111.087 108.800 -0.158 0.000 3.102 124 G HA2 0.134 4.094 3.960 -0.001 0.000 0.264 124 G HA3 0.134 4.094 3.960 -0.001 0.000 0.264 124 G C -0.498 174.257 174.900 -0.241 0.000 0.788 124 G CA -0.151 44.874 45.100 -0.125 0.000 2.029 124 G HN 0.247 nan 8.290 nan 0.000 0.608 125 F N 1.396 121.314 119.950 -0.052 0.000 2.429 125 F HA 0.338 4.864 4.527 -0.001 0.000 0.348 125 F C 1.238 176.744 175.800 -0.489 0.000 1.109 125 F CA 0.064 57.891 58.000 -0.289 0.000 1.232 125 F CB 1.564 40.492 39.000 -0.121 0.000 1.157 125 F HN 0.206 nan 8.300 nan 0.000 0.564 126 T N -0.136 114.096 114.554 -0.537 0.000 2.912 126 T HA 0.297 4.646 4.350 -0.001 0.000 0.326 126 T C -1.141 173.235 174.700 -0.541 0.000 1.080 126 T CA -0.736 61.118 62.100 -0.410 0.000 1.000 126 T CB -0.049 68.688 68.868 -0.218 0.000 1.008 126 T HN 0.450 nan 8.240 nan 0.000 0.473 127 W N 3.208 124.540 121.300 0.053 0.000 2.422 127 W HA 0.368 5.028 4.660 -0.001 0.000 0.349 127 W C 0.329 176.828 176.519 -0.034 0.000 1.062 127 W CA -0.944 56.402 57.345 0.002 0.000 1.497 127 W CB 0.252 29.707 29.460 -0.009 0.000 1.407 127 W HN 0.590 nan 8.180 nan 0.000 0.393 128 T N 0.817 115.408 114.554 0.061 0.000 2.723 128 T HA 0.476 4.826 4.350 -0.001 0.000 0.297 128 T C 1.017 175.720 174.700 0.004 0.000 0.925 128 T CA 0.074 62.185 62.100 0.019 0.000 1.030 128 T CB 1.098 69.957 68.868 -0.015 0.000 0.905 128 T HN 0.882 nan 8.240 nan 0.000 0.502 129 G N 1.794 110.589 108.800 -0.009 0.000 2.144 129 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.218 129 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.218 129 G C -0.033 174.806 174.900 -0.101 0.000 0.988 129 G CA -0.184 44.890 45.100 -0.043 0.000 0.659 129 G HN 1.556 nan 8.290 nan 0.000 0.522 130 V N -3.330 116.527 119.914 -0.095 0.000 3.130 130 V HA 0.920 5.040 4.120 -0.001 0.000 0.310 130 V C 0.217 176.270 176.094 -0.068 0.000 1.158 130 V CA -0.550 61.653 62.300 -0.162 0.000 1.029 130 V CB 1.646 33.270 31.823 -0.332 0.000 1.057 130 V HN 0.346 nan 8.190 nan 0.000 0.436 131 T N 2.577 117.085 114.554 -0.078 0.000 2.817 131 T HA 0.440 4.789 4.350 -0.001 0.000 0.293 131 T C -0.195 174.459 174.700 -0.078 0.000 0.964 131 T CA -0.008 62.052 62.100 -0.067 0.000 1.085 131 T CB 0.916 69.729 68.868 -0.092 0.000 0.921 131 T HN 0.801 nan 8.240 nan 0.000 0.502 132 Q N 1.510 121.285 119.800 -0.040 0.000 2.194 132 Q HA 0.349 4.688 4.340 -0.001 0.000 0.245 132 Q C 0.231 176.199 176.000 -0.055 0.000 0.993 132 Q CA -0.833 54.951 55.803 -0.031 0.000 0.930 132 Q CB 0.652 29.426 28.738 0.060 0.000 1.238 132 Q HN 0.674 nan 8.270 nan 0.000 0.486 133 N N -1.194 117.486 118.700 -0.033 0.000 2.741 133 N HA -0.160 4.580 4.740 -0.001 0.000 0.251 133 N C -0.433 175.026 175.510 -0.085 0.000 1.112 133 N CA 0.810 53.849 53.050 -0.019 0.000 0.750 133 N CB -1.229 37.268 38.487 0.017 0.000 1.119 133 N HN 0.689 nan 8.380 nan 0.000 0.561 134 G N -1.013 107.661 108.800 -0.210 0.000 2.484 134 G HA2 0.467 4.427 3.960 -0.001 0.000 0.235 134 G HA3 0.467 4.427 3.960 -0.001 0.000 0.235 134 G C 0.717 175.490 174.900 -0.212 0.000 1.282 134 G CA 0.319 45.188 45.100 -0.384 0.000 0.857 134 G HN 0.439 nan 8.290 nan 0.000 0.571 135 G N -1.219 107.521 108.800 -0.101 0.000 2.921 135 G HA2 0.658 4.618 3.960 -0.001 0.000 0.291 135 G HA3 0.658 4.618 3.960 -0.001 0.000 0.291 135 G C -1.115 173.995 174.900 0.349 0.000 1.370 135 G CA 0.129 45.361 45.100 0.220 0.000 0.847 135 G HN 1.118 nan 8.290 nan 0.000 0.532 136 S N -1.785 114.184 115.700 0.448 0.000 2.564 136 S HA 0.368 4.837 4.470 -0.001 0.000 0.274 136 S C 0.256 174.981 174.600 0.209 0.000 1.124 136 S CA -0.591 57.857 58.200 0.413 0.000 0.869 136 S CB 1.918 65.502 63.200 0.641 0.000 1.105 136 S HN 0.566 nan 8.310 nan 0.000 0.472 137 N N 1.963 120.737 118.700 0.123 0.000 2.467 137 N HA 0.206 4.945 4.740 -0.001 0.000 0.184 137 N C 1.240 176.764 175.510 0.023 0.000 1.106 137 N CA 0.931 54.017 53.050 0.061 0.000 0.892 137 N CB 0.043 38.552 38.487 0.037 0.000 0.969 137 N HN 0.605 nan 8.380 nan 0.000 0.454 138 A N -1.165 121.653 122.820 -0.003 0.000 2.178 138 A HA 0.149 4.469 4.320 -0.001 0.000 0.211 138 A C 0.690 178.256 177.584 -0.030 0.000 1.157 138 A CA 0.068 52.067 52.037 -0.065 0.000 0.780 138 A CB -0.200 18.684 19.000 -0.193 0.000 0.828 138 A HN 0.395 nan 8.150 nan 0.000 0.476 139 c N 1.714 120.328 118.600 0.024 0.000 2.816 139 c HA 0.458 5.027 4.570 -0.001 0.000 0.255 139 c C -0.188 173.921 174.090 0.030 0.000 1.141 139 c CA -1.099 55.218 56.329 -0.019 0.000 1.554 139 c CB -1.385 41.072 42.510 -0.087 0.000 1.778 139 c HN 0.381 nan 8.230 nan 0.000 0.429 140 K N 3.384 123.803 120.400 0.032 0.000 2.276 140 K HA 0.331 4.651 4.320 -0.001 0.000 0.283 140 K C 0.057 176.687 176.600 0.051 0.000 1.044 140 K CA -0.243 56.073 56.287 0.049 0.000 0.944 140 K CB 0.687 33.213 32.500 0.044 0.000 1.012 140 K HN 0.469 nan 8.250 nan 0.000 0.472 141 R N 2.425 122.961 120.500 0.060 0.000 2.287 141 R HA 0.150 4.489 4.340 -0.001 0.000 0.327 141 R C 0.748 177.080 176.300 0.052 0.000 1.109 141 R CA 0.268 56.403 56.100 0.059 0.000 1.013 141 R CB 0.288 30.628 30.300 0.067 0.000 1.126 141 R HN 1.040 nan 8.270 nan 0.000 0.503 142 G N 5.520 114.350 108.800 0.051 0.000 2.596 142 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.304 142 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.304 142 G C -1.025 173.899 174.900 0.040 0.000 1.189 142 G CA 0.201 45.328 45.100 0.045 0.000 0.986 142 G HN 0.449 nan 8.290 nan 0.000 0.548 143 P HA 0.158 nan 4.420 nan 0.000 0.218 143 P C 1.338 178.658 177.300 0.033 0.000 1.152 143 P CA 2.211 65.330 63.100 0.031 0.000 0.826 143 P CB -0.396 31.320 31.700 0.027 0.000 0.790 144 G N -0.004 108.819 108.800 0.037 0.000 2.543 144 G HA2 0.338 4.298 3.960 -0.001 0.000 0.290 144 G HA3 0.338 4.298 3.960 -0.001 0.000 0.290 144 G C -0.352 174.579 174.900 0.051 0.000 1.310 144 G CA -0.281 44.843 45.100 0.040 0.000 1.025 144 G HN 0.057 nan 8.290 nan 0.000 0.502 145 S N -1.639 114.095 115.700 0.056 0.000 2.603 145 S HA 0.662 5.132 4.470 -0.001 0.000 0.268 145 S C 0.615 175.277 174.600 0.103 0.000 1.317 145 S CA 0.357 58.605 58.200 0.080 0.000 1.012 145 S CB 1.256 64.502 63.200 0.077 0.000 0.926 145 S HN 1.166 nan 8.310 nan 0.000 0.539 146 G N -0.221 108.670 108.800 0.151 0.000 2.634 146 G HA2 0.673 4.632 3.960 -0.001 0.000 0.309 146 G HA3 0.673 4.632 3.960 -0.001 0.000 0.309 146 G C -1.925 173.169 174.900 0.323 0.000 1.299 146 G CA -0.418 44.793 45.100 0.184 0.000 0.798 146 G HN 0.485 nan 8.290 nan 0.000 0.490 147 F N -1.657 118.314 119.950 0.035 0.000 2.923 147 F HA 0.730 5.257 4.527 -0.001 0.000 0.323 147 F C -0.987 174.762 175.800 -0.085 0.000 1.189 147 F CA -1.668 56.323 58.000 -0.014 0.000 0.930 147 F CB 1.020 40.119 39.000 0.165 0.000 1.414 147 F HN 0.410 nan 8.300 nan 0.000 0.496 148 F N 1.856 121.695 119.950 -0.185 0.000 2.572 148 F HA 0.115 4.641 4.527 -0.001 0.000 0.370 148 F C 1.677 177.499 175.800 0.038 0.000 1.103 148 F CA 0.758 58.670 58.000 -0.146 0.000 1.286 148 F CB 0.491 39.297 39.000 -0.324 0.000 1.105 148 F HN 0.434 nan 8.300 nan 0.000 0.583 149 S N 1.561 117.357 115.700 0.160 0.000 2.399 149 S HA -0.196 4.274 4.470 -0.001 0.000 0.231 149 S C 1.669 176.304 174.600 0.058 0.000 1.022 149 S CA 0.865 59.130 58.200 0.109 0.000 0.983 149 S CB -0.231 63.002 63.200 0.055 0.000 0.803 149 S HN 0.603 nan 8.310 nan 0.000 0.480 150 R N 0.370 120.863 120.500 -0.012 0.000 2.359 150 R HA 0.506 4.845 4.340 -0.001 0.000 0.231 150 R C -0.208 176.116 176.300 0.040 0.000 0.913 150 R CA 0.040 56.028 56.100 -0.186 0.000 1.075 150 R CB -0.134 29.895 30.300 -0.451 0.000 1.087 150 R HN 0.419 nan 8.270 nan 0.000 0.515 151 L N -0.825 120.514 121.223 0.193 0.000 2.319 151 L HA 0.433 4.772 4.340 -0.001 0.000 0.267 151 L C -0.462 176.597 176.870 0.315 0.000 1.011 151 L CA -0.825 54.172 54.840 0.263 0.000 0.818 151 L CB 2.189 44.424 42.059 0.292 0.000 1.316 151 L HN 0.044 nan 8.230 nan 0.000 0.432 152 N N 0.775 119.591 118.700 0.193 0.000 2.531 152 N HA 0.166 4.906 4.740 -0.001 0.000 0.268 152 N C -1.521 173.987 175.510 -0.005 0.000 1.023 152 N CA -0.642 52.460 53.050 0.088 0.000 0.896 152 N CB 1.082 39.592 38.487 0.038 0.000 1.233 152 N HN 0.441 nan 8.380 nan 0.000 0.512 153 W N 6.345 127.449 121.300 -0.326 0.000 2.388 153 W HA 0.352 5.011 4.660 -0.001 0.000 0.308 153 W C -1.535 174.823 176.519 -0.269 0.000 1.263 153 W CA -0.663 56.436 57.345 -0.409 0.000 1.286 153 W CB 0.170 29.130 29.460 -0.834 0.000 1.294 153 W HN 0.336 nan 8.180 nan 0.000 0.493 154 L N 6.306 127.620 121.223 0.151 0.000 2.295 154 L HA 0.515 4.855 4.340 -0.001 0.000 0.285 154 L C 0.689 177.686 176.870 0.212 0.000 1.035 154 L CA -0.308 54.545 54.840 0.021 0.000 0.806 154 L CB 1.600 43.597 42.059 -0.103 0.000 1.214 154 L HN 0.456 nan 8.230 nan 0.000 0.426 155 T N -0.358 114.225 114.554 0.049 0.000 2.916 155 T HA 0.603 4.953 4.350 -0.001 0.000 0.292 155 T C -0.257 174.506 174.700 0.105 0.000 1.064 155 T CA -1.153 61.007 62.100 0.099 0.000 1.011 155 T CB 1.983 70.704 68.868 -0.245 0.000 1.152 155 T HN 0.432 nan 8.240 nan 0.000 0.510 156 K N 0.726 121.232 120.400 0.177 0.000 2.187 156 K HA 0.288 4.608 4.320 -0.001 0.000 0.247 156 K C -0.607 175.988 176.600 -0.008 0.000 1.019 156 K CA -0.193 56.155 56.287 0.102 0.000 0.893 156 K CB 0.138 32.746 32.500 0.179 0.000 1.025 156 K HN 0.538 nan 8.250 nan 0.000 0.500 157 S N 0.181 115.868 115.700 -0.022 0.000 2.462 157 S HA 0.502 4.971 4.470 -0.001 0.000 0.294 157 S C 0.649 175.245 174.600 -0.006 0.000 1.144 157 S CA -0.045 58.141 58.200 -0.023 0.000 1.088 157 S CB 0.922 64.105 63.200 -0.028 0.000 1.009 157 S HN 0.951 nan 8.310 nan 0.000 0.484 158 G N 3.506 112.301 108.800 -0.009 0.000 2.698 158 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.337 158 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.337 158 G C 0.454 175.358 174.900 0.008 0.000 1.196 158 G CA 0.735 45.834 45.100 -0.002 0.000 0.965 158 G HN 0.867 nan 8.290 nan 0.000 0.550 159 S N 1.237 116.947 115.700 0.018 0.000 2.751 159 S HA 0.563 5.033 4.470 -0.001 0.000 0.247 159 S C -0.393 174.236 174.600 0.048 0.000 1.103 159 S CA 0.619 58.837 58.200 0.029 0.000 1.090 159 S CB 0.921 64.134 63.200 0.022 0.000 0.928 159 S HN 1.137 nan 8.310 nan 0.000 0.502 160 T N 0.698 115.287 114.554 0.058 0.000 3.071 160 T HA 0.385 4.735 4.350 -0.001 0.000 0.311 160 T C -1.519 173.252 174.700 0.118 0.000 1.042 160 T CA -0.460 61.688 62.100 0.080 0.000 1.028 160 T CB 1.245 70.140 68.868 0.045 0.000 1.068 160 T HN 0.174 nan 8.240 nan 0.000 0.451 161 Y N 5.469 125.797 120.300 0.047 0.000 2.464 161 Y HA 0.436 4.985 4.550 -0.001 0.000 0.326 161 Y C -2.465 173.467 175.900 0.053 0.000 0.969 161 Y CA -2.249 55.888 58.100 0.063 0.000 1.270 161 Y CB 1.334 39.851 38.460 0.095 0.000 1.103 161 Y HN 0.412 nan 8.280 nan 0.000 0.491 162 P HA 0.029 nan 4.420 nan 0.000 0.273 162 P C -0.588 176.820 177.300 0.179 0.000 1.250 162 P CA -0.165 62.991 63.100 0.094 0.000 0.793 162 P CB 1.505 33.212 31.700 0.011 0.000 1.011 163 V N 2.352 122.345 119.914 0.131 0.000 2.381 163 V HA -0.038 4.081 4.120 -0.001 0.000 0.257 163 V C 0.816 176.976 176.094 0.109 0.000 1.057 163 V CA -0.045 62.334 62.300 0.132 0.000 1.013 163 V CB -0.638 31.231 31.823 0.077 0.000 1.069 163 V HN 0.325 nan 8.190 nan 0.000 0.484 164 L N 5.224 126.540 121.223 0.155 0.000 2.453 164 L HA 0.227 4.567 4.340 -0.001 0.000 0.272 164 L C 0.454 177.393 176.870 0.114 0.000 1.182 164 L CA 0.578 55.514 54.840 0.161 0.000 0.858 164 L CB 0.019 42.241 42.059 0.273 0.000 1.120 164 L HN 0.775 nan 8.230 nan 0.000 0.474 165 N N 2.200 120.945 118.700 0.075 0.000 2.732 165 N HA 0.441 5.181 4.740 -0.001 0.000 0.247 165 N C -1.114 174.393 175.510 -0.004 0.000 1.305 165 N CA -0.440 52.627 53.050 0.029 0.000 0.762 165 N CB 0.834 39.327 38.487 0.009 0.000 1.361 165 N HN 0.301 nan 8.380 nan 0.000 0.545 166 V N -0.789 119.122 119.914 -0.005 0.000 3.096 166 V HA 0.864 4.983 4.120 -0.001 0.000 0.319 166 V C 0.098 176.176 176.094 -0.026 0.000 1.103 166 V CA -0.480 61.782 62.300 -0.063 0.000 1.016 166 V CB 1.577 33.294 31.823 -0.178 0.000 1.090 166 V HN 0.365 nan 8.190 nan 0.000 0.449 167 T N 1.963 116.492 114.554 -0.041 0.000 2.900 167 T HA 0.724 5.074 4.350 -0.001 0.000 0.303 167 T C -1.334 173.326 174.700 -0.067 0.000 1.142 167 T CA -0.440 61.636 62.100 -0.040 0.000 1.007 167 T CB 1.552 70.385 68.868 -0.057 0.000 1.156 167 T HN 1.154 nan 8.240 nan 0.000 0.490 168 M N 5.681 125.244 119.600 -0.063 0.000 2.213 168 M HA 0.442 4.921 4.480 -0.001 0.000 0.243 168 M C -2.762 173.506 176.300 -0.054 0.000 0.979 168 M CA -1.701 53.534 55.300 -0.108 0.000 1.037 168 M CB 1.833 34.360 32.600 -0.122 0.000 2.200 168 M HN 0.276 nan 8.290 nan 0.000 0.465 169 P HA 0.185 nan 4.420 nan 0.000 0.272 169 P C -0.903 176.360 177.300 -0.062 0.000 1.230 169 P CA -0.076 62.990 63.100 -0.057 0.000 0.788 169 P CB 0.607 32.266 31.700 -0.068 0.000 0.949 170 N N 1.611 120.267 118.700 -0.073 0.000 2.955 170 N HA 0.120 4.859 4.740 -0.001 0.000 0.242 170 N C 0.130 175.546 175.510 -0.156 0.000 1.123 170 N CA -0.171 52.798 53.050 -0.135 0.000 0.949 170 N CB -1.126 37.289 38.487 -0.120 0.000 1.214 170 N HN 0.249 nan 8.380 nan 0.000 0.504 171 N N 0.293 118.898 118.700 -0.159 0.000 2.398 171 N HA 0.012 4.752 4.740 -0.001 0.000 0.188 171 N C -0.186 175.210 175.510 -0.191 0.000 1.122 171 N CA -0.022 52.944 53.050 -0.141 0.000 0.866 171 N CB 0.476 38.901 38.487 -0.103 0.000 0.970 171 N HN 0.483 nan 8.380 nan 0.000 0.462 172 D N -0.170 120.039 120.400 -0.319 0.000 2.447 172 D HA 0.019 4.658 4.640 -0.001 0.000 0.265 172 D C 0.684 176.715 176.300 -0.448 0.000 1.250 172 D CA 0.018 53.728 54.000 -0.483 0.000 1.046 172 D CB 0.732 40.947 40.800 -0.976 0.000 1.095 172 D HN -0.020 nan 8.370 nan 0.000 0.555 173 N N -1.075 117.339 118.700 -0.477 0.000 2.412 173 N HA 0.019 4.758 4.740 -0.001 0.000 0.184 173 N C -0.619 174.828 175.510 -0.106 0.000 1.101 173 N CA 0.300 53.243 53.050 -0.179 0.000 0.881 173 N CB 0.088 38.597 38.487 0.037 0.000 0.969 173 N HN 0.253 nan 8.380 nan 0.000 0.459 174 F N -2.134 117.800 119.950 -0.026 0.000 2.640 174 F HA 0.586 5.113 4.527 -0.000 0.000 0.324 174 F C -0.392 175.386 175.800 -0.037 0.000 1.077 174 F CA -1.667 56.322 58.000 -0.019 0.000 0.965 174 F CB 0.159 39.159 39.000 -0.001 0.000 1.351 174 F HN -0.330 nan 8.300 nan 0.000 0.487 175 D N 1.151 121.700 120.400 0.248 0.000 2.382 175 D HA 0.283 4.922 4.640 -0.001 0.000 0.245 175 D C -0.724 175.718 176.300 0.236 0.000 1.120 175 D CA 0.008 54.109 54.000 0.167 0.000 0.890 175 D CB 1.128 42.016 40.800 0.147 0.000 1.201 175 D HN 0.475 nan 8.370 nan 0.000 0.433 176 K N 1.290 121.751 120.400 0.102 0.000 2.292 176 K HA 0.405 4.725 4.320 -0.001 0.000 0.257 176 K C -0.756 175.909 176.600 0.108 0.000 0.940 176 K CA -0.886 55.402 56.287 0.001 0.000 0.811 176 K CB 2.277 34.522 32.500 -0.425 0.000 1.120 176 K HN 0.219 nan 8.250 nan 0.000 0.428 177 L N 4.899 126.235 121.223 0.189 0.000 2.276 177 L HA 0.396 4.736 4.340 -0.001 0.000 0.286 177 L C -1.529 175.546 176.870 0.341 0.000 1.024 177 L CA -0.453 54.569 54.840 0.305 0.000 0.826 177 L CB 0.148 42.371 42.059 0.273 0.000 1.211 177 L HN 0.636 nan 8.230 nan 0.000 0.422 178 Y N 5.110 125.713 120.300 0.506 0.000 2.330 178 Y HA 0.414 4.963 4.550 -0.000 0.000 0.336 178 Y C 0.483 176.713 175.900 0.550 0.000 1.036 178 Y CA -0.771 57.662 58.100 0.556 0.000 1.125 178 Y CB 1.706 40.468 38.460 0.504 0.000 1.194 178 Y HN 0.344 nan 8.280 nan 0.000 0.469 179 I N 4.796 125.747 120.570 0.635 0.000 2.336 179 I HA 0.212 4.381 4.170 -0.001 0.000 0.292 179 I C -0.347 176.009 176.117 0.398 0.000 0.991 179 I CA -0.948 60.573 61.300 0.369 0.000 1.227 179 I CB 0.252 38.384 38.000 0.221 0.000 1.366 179 I HN 0.781 nan 8.210 nan 0.000 0.466 180 W N 4.993 126.400 121.300 0.179 0.000 3.274 180 W HA 0.863 5.522 4.660 -0.001 0.000 0.353 180 W C -0.663 175.909 176.519 0.089 0.000 1.147 180 W CA -1.180 56.226 57.345 0.102 0.000 1.054 180 W CB 1.228 30.737 29.460 0.081 0.000 1.510 180 W HN 0.624 nan 8.180 nan 0.000 0.602 181 G N 0.027 109.113 108.800 0.476 0.000 2.548 181 G HA2 0.560 4.520 3.960 -0.001 0.000 0.301 181 G HA3 0.560 4.520 3.960 -0.001 0.000 0.301 181 G C -2.542 172.529 174.900 0.285 0.000 1.349 181 G CA -0.982 44.279 45.100 0.269 0.000 0.792 181 G HN 0.753 nan 8.290 nan 0.000 0.481 182 I N -0.296 120.351 120.570 0.129 0.000 2.769 182 I HA 0.518 4.688 4.170 -0.001 0.000 0.298 182 I C -0.847 175.161 176.117 -0.183 0.000 1.128 182 I CA -1.048 60.233 61.300 -0.032 0.000 1.031 182 I CB 2.321 40.306 38.000 -0.024 0.000 1.235 182 I HN 0.709 nan 8.210 nan 0.000 0.423 183 H N 6.395 125.269 119.070 -0.327 0.000 2.489 183 H HA 0.371 4.926 4.556 -0.001 0.000 0.322 183 H C -1.299 173.871 175.328 -0.264 0.000 1.091 183 H CA -0.499 55.381 56.048 -0.280 0.000 1.291 183 H CB 0.884 30.560 29.762 -0.142 0.000 1.436 183 H HN 0.561 nan 8.280 nan 0.000 0.480 184 H N 6.145 125.072 119.070 -0.240 0.000 2.581 184 H HA 0.238 4.793 4.556 -0.001 0.000 0.308 184 H C -2.319 172.807 175.328 -0.338 0.000 1.040 184 H CA -1.929 54.020 56.048 -0.165 0.000 1.231 184 H CB 1.443 31.162 29.762 -0.072 0.000 1.396 184 H HN 0.512 nan 8.280 nan 0.000 0.467 185 P HA -0.001 nan 4.420 nan 0.000 0.274 185 P C 0.808 178.159 177.300 0.085 0.000 1.246 185 P CA -0.170 62.966 63.100 0.060 0.000 0.795 185 P CB 1.007 32.859 31.700 0.253 0.000 1.006 186 S N -1.114 114.651 115.700 0.108 0.000 2.483 186 S HA 0.082 4.552 4.470 -0.001 0.000 0.221 186 S C 0.684 175.340 174.600 0.092 0.000 1.030 186 S CA 0.508 58.765 58.200 0.094 0.000 0.925 186 S CB -0.764 62.496 63.200 0.101 0.000 0.795 186 S HN 0.601 nan 8.310 nan 0.000 0.511 187 T N -1.174 113.442 114.554 0.103 0.000 2.916 187 T HA 0.490 4.839 4.350 -0.001 0.000 0.292 187 T C 0.354 175.107 174.700 0.088 0.000 1.055 187 T CA -0.866 61.286 62.100 0.087 0.000 1.009 187 T CB 1.428 70.345 68.868 0.082 0.000 1.118 187 T HN -0.073 nan 8.240 nan 0.000 0.497 188 N N 0.248 118.991 118.700 0.072 0.000 2.166 188 N HA -0.146 4.593 4.740 -0.001 0.000 0.186 188 N C 1.782 177.331 175.510 0.065 0.000 1.019 188 N CA 0.949 54.041 53.050 0.069 0.000 0.856 188 N CB -0.210 38.309 38.487 0.054 0.000 0.993 188 N HN 0.694 nan 8.380 nan 0.000 0.426 189 Q N 1.606 121.440 119.800 0.057 0.000 2.135 189 Q HA -0.168 4.172 4.340 -0.001 0.000 0.204 189 Q C 1.659 177.688 176.000 0.047 0.000 0.981 189 Q CA 1.422 57.252 55.803 0.046 0.000 0.856 189 Q CB -0.165 28.599 28.738 0.043 0.000 0.902 189 Q HN 0.481 nan 8.270 nan 0.000 0.425 190 E N -0.374 119.869 120.200 0.071 0.000 2.072 190 E HA -0.236 4.113 4.350 -0.001 0.000 0.191 190 E C 1.955 178.596 176.600 0.068 0.000 0.985 190 E CA 1.230 57.679 56.400 0.082 0.000 0.801 190 E CB 0.061 29.847 29.700 0.143 0.000 0.750 190 E HN 0.277 nan 8.360 nan 0.000 0.452 191 Q N 0.580 120.451 119.800 0.117 0.000 2.014 191 Q HA -0.189 4.151 4.340 -0.001 0.000 0.207 191 Q C 2.144 178.191 176.000 0.080 0.000 0.993 191 Q CA 3.400 59.302 55.803 0.165 0.000 0.850 191 Q CB -0.932 27.905 28.738 0.167 0.000 0.916 191 Q HN 0.398 nan 8.270 nan 0.000 0.417 192 T N -2.175 112.413 114.554 0.055 0.000 2.821 192 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 192 T C 2.092 176.786 174.700 -0.010 0.000 1.046 192 T CA 1.481 63.601 62.100 0.034 0.000 1.139 192 T CB -0.916 67.973 68.868 0.036 0.000 0.871 192 T HN 0.283 nan 8.240 nan 0.000 0.454 193 S N 1.091 116.773 115.700 -0.030 0.000 2.359 193 S HA -0.046 4.424 4.470 -0.001 0.000 0.223 193 S C 1.989 176.505 174.600 -0.140 0.000 1.039 193 S CA 1.391 59.553 58.200 -0.062 0.000 1.042 193 S CB -0.602 62.569 63.200 -0.048 0.000 0.915 193 S HN 0.562 nan 8.310 nan 0.000 0.439 194 L N -1.192 119.860 121.223 -0.285 0.000 2.068 194 L HA 0.047 4.387 4.340 -0.001 0.000 0.204 194 L C 1.595 178.189 176.870 -0.461 0.000 1.076 194 L CA 1.092 55.598 54.840 -0.556 0.000 0.753 194 L CB -0.377 40.988 42.059 -1.157 0.000 0.910 194 L HN 0.396 nan 8.230 nan 0.000 0.439 195 Y N -2.239 118.073 120.300 0.020 0.000 2.531 195 Y HA 0.300 4.849 4.550 -0.001 0.000 0.249 195 Y C 1.471 177.353 175.900 -0.030 0.000 1.168 195 Y CA -0.552 57.513 58.100 -0.059 0.000 1.226 195 Y CB 0.095 38.423 38.460 -0.221 0.000 1.177 195 Y HN -0.200 nan 8.280 nan 0.000 0.527 196 V N -1.720 118.247 119.914 0.089 0.000 0.558 196 V HA -0.468 3.651 4.120 -0.001 0.000 0.092 196 V C 1.011 177.147 176.094 0.069 0.000 2.022 196 V CA 2.128 64.475 62.300 0.078 0.000 3.478 196 V CB -1.050 30.840 31.823 0.113 0.000 0.770 196 V HN 0.464 nan 8.190 nan 0.000 0.801 197 Q N 0.578 120.416 119.800 0.064 0.000 2.474 197 Q HA 0.516 4.855 4.340 -0.001 0.000 0.256 197 Q C 1.298 177.329 176.000 0.051 0.000 1.048 197 Q CA 0.599 56.429 55.803 0.044 0.000 0.922 197 Q CB 0.503 29.252 28.738 0.018 0.000 1.288 197 Q HN 0.818 nan 8.270 nan 0.000 0.484 198 A N 1.291 124.136 122.820 0.042 0.000 2.066 198 A HA 0.023 4.342 4.320 -0.001 0.000 0.218 198 A C 0.263 177.876 177.584 0.049 0.000 1.157 198 A CA 0.559 52.624 52.037 0.048 0.000 0.670 198 A CB 0.352 19.374 19.000 0.038 0.000 0.804 198 A HN 0.540 nan 8.150 nan 0.000 0.453 199 S N -0.806 114.912 115.700 0.030 0.000 2.736 199 S HA 0.557 5.027 4.470 -0.001 0.000 0.285 199 S C 0.235 174.823 174.600 -0.020 0.000 1.163 199 S CA -0.455 57.756 58.200 0.018 0.000 1.025 199 S CB 1.476 64.684 63.200 0.014 0.000 1.030 199 S HN 0.598 nan 8.310 nan 0.000 0.486 200 G N 1.374 110.145 108.800 -0.048 0.000 2.588 200 G HA2 0.681 4.641 3.960 -0.001 0.000 0.278 200 G HA3 0.681 4.641 3.960 -0.001 0.000 0.278 200 G C -0.378 174.460 174.900 -0.103 0.000 1.307 200 G CA -0.560 44.457 45.100 -0.139 0.000 1.016 200 G HN 0.701 nan 8.290 nan 0.000 0.503 201 R N -1.716 118.705 120.500 -0.132 0.000 2.633 201 R HA 0.409 4.749 4.340 -0.001 0.000 0.256 201 R C -2.286 173.943 176.300 -0.118 0.000 1.131 201 R CA -0.463 55.579 56.100 -0.096 0.000 0.994 201 R CB 1.646 31.906 30.300 -0.067 0.000 1.261 201 R HN 0.446 nan 8.270 nan 0.000 0.446 202 V N 2.987 122.827 119.914 -0.122 0.000 2.531 202 V HA 0.529 4.648 4.120 -0.001 0.000 0.301 202 V C -0.610 175.363 176.094 -0.201 0.000 1.034 202 V CA -0.559 61.637 62.300 -0.173 0.000 0.865 202 V CB 2.223 33.945 31.823 -0.168 0.000 0.995 202 V HN 0.811 nan 8.190 nan 0.000 0.424 203 T N 4.266 118.683 114.554 -0.228 0.000 2.840 203 T HA 0.593 4.943 4.350 -0.001 0.000 0.287 203 T C -0.614 173.898 174.700 -0.313 0.000 0.991 203 T CA -0.377 61.594 62.100 -0.215 0.000 0.964 203 T CB 1.594 70.384 68.868 -0.130 0.000 0.954 203 T HN 0.327 nan 8.240 nan 0.000 0.438 204 V N 3.844 123.529 119.914 -0.382 0.000 2.448 204 V HA 0.734 4.854 4.120 -0.001 0.000 0.295 204 V C -0.263 175.712 176.094 -0.197 0.000 1.025 204 V CA -0.630 61.411 62.300 -0.431 0.000 0.859 204 V CB 1.765 33.092 31.823 -0.828 0.000 0.988 204 V HN 1.061 nan 8.190 nan 0.000 0.431 205 S N 2.473 118.085 115.700 -0.146 0.000 2.595 205 S HA 0.897 5.367 4.470 -0.001 0.000 0.281 205 S C -0.281 174.288 174.600 -0.053 0.000 1.117 205 S CA -0.731 57.423 58.200 -0.077 0.000 0.873 205 S CB 2.308 65.466 63.200 -0.070 0.000 1.108 205 S HN 0.873 nan 8.310 nan 0.000 0.477 206 T N -1.370 113.171 114.554 -0.023 0.000 2.676 206 T HA 0.541 4.891 4.350 -0.001 0.000 0.269 206 T C 0.669 175.363 174.700 -0.010 0.000 0.952 206 T CA -1.041 61.054 62.100 -0.009 0.000 1.040 206 T CB 1.051 69.933 68.868 0.022 0.000 1.352 206 T HN 0.448 nan 8.240 nan 0.000 0.554 207 R N -0.228 120.270 120.500 -0.004 0.000 2.115 207 R HA 0.138 4.477 4.340 -0.001 0.000 0.226 207 R C 2.512 178.812 176.300 -0.001 0.000 1.100 207 R CA 0.880 56.976 56.100 -0.006 0.000 0.980 207 R CB -0.111 30.186 30.300 -0.006 0.000 0.875 207 R HN 0.517 nan 8.270 nan 0.000 0.445 208 R N 0.049 120.554 120.500 0.007 0.000 2.275 208 R HA 0.046 4.386 4.340 -0.001 0.000 0.199 208 R C 0.479 176.784 176.300 0.008 0.000 0.989 208 R CA 0.664 56.771 56.100 0.012 0.000 1.016 208 R CB 0.395 30.709 30.300 0.023 0.000 0.918 208 R HN 0.134 nan 8.270 nan 0.000 0.473 209 S N -0.463 115.239 115.700 0.003 0.000 2.636 209 S HA 0.370 4.840 4.470 -0.001 0.000 0.268 209 S C -1.615 172.977 174.600 -0.013 0.000 1.159 209 S CA -1.198 57.000 58.200 -0.003 0.000 0.815 209 S CB 1.910 65.110 63.200 0.000 0.000 1.130 209 S HN 0.162 nan 8.310 nan 0.000 0.471 210 Q N -0.291 119.498 119.800 -0.019 0.000 2.482 210 Q HA 0.695 5.035 4.340 -0.001 0.000 0.286 210 Q C -2.112 173.872 176.000 -0.026 0.000 1.007 210 Q CA -1.073 54.711 55.803 -0.031 0.000 0.801 210 Q CB 1.800 30.517 28.738 -0.036 0.000 1.455 210 Q HN 0.815 nan 8.270 nan 0.000 0.398 211 Q N 0.384 120.165 119.800 -0.031 0.000 2.295 211 Q HA 0.594 4.933 4.340 -0.001 0.000 0.268 211 Q C -1.378 174.590 176.000 -0.053 0.000 1.010 211 Q CA -0.857 54.933 55.803 -0.021 0.000 0.856 211 Q CB 2.316 31.071 28.738 0.028 0.000 1.349 211 Q HN 0.633 nan 8.270 nan 0.000 0.412 212 T N 3.006 117.524 114.554 -0.061 0.000 2.812 212 T HA 0.620 4.970 4.350 -0.001 0.000 0.282 212 T C -0.643 174.010 174.700 -0.079 0.000 0.990 212 T CA -0.390 61.664 62.100 -0.077 0.000 0.960 212 T CB 0.606 69.438 68.868 -0.060 0.000 0.948 212 T HN 0.428 nan 8.240 nan 0.000 0.438 213 I N 3.978 124.490 120.570 -0.095 0.000 2.474 213 I HA 0.541 4.711 4.170 -0.001 0.000 0.294 213 I C -0.104 175.989 176.117 -0.040 0.000 1.005 213 I CA -0.957 60.289 61.300 -0.090 0.000 1.113 213 I CB 1.685 39.554 38.000 -0.217 0.000 1.289 213 I HN 0.591 nan 8.210 nan 0.000 0.436 214 I N 4.522 125.095 120.570 0.005 0.000 2.493 214 I HA 0.703 4.872 4.170 -0.001 0.000 0.298 214 I C -2.525 173.641 176.117 0.082 0.000 0.998 214 I CA -2.036 59.273 61.300 0.015 0.000 1.137 214 I CB 1.761 39.769 38.000 0.013 0.000 1.310 214 I HN 0.305 nan 8.210 nan 0.000 0.445 215 P HA 0.211 nan 4.420 nan 0.000 0.274 215 P C -1.350 176.123 177.300 0.288 0.000 1.260 215 P CA -0.416 62.809 63.100 0.208 0.000 0.793 215 P CB 0.490 32.217 31.700 0.045 0.000 1.048 216 N N -0.334 118.638 118.700 0.452 0.000 2.533 216 N HA 0.389 5.129 4.740 -0.001 0.000 0.289 216 N C -0.790 174.779 175.510 0.099 0.000 1.103 216 N CA -0.487 52.633 53.050 0.118 0.000 0.877 216 N CB 1.039 39.472 38.487 -0.089 0.000 1.419 216 N HN 0.269 nan 8.380 nan 0.000 0.517 217 I N 1.986 122.608 120.570 0.087 0.000 2.416 217 I HA 0.623 4.792 4.170 -0.001 0.000 0.288 217 I C 0.977 177.124 176.117 0.050 0.000 1.051 217 I CA 0.130 61.479 61.300 0.082 0.000 1.375 217 I CB 0.800 38.852 38.000 0.087 0.000 1.407 217 I HN 0.632 nan 8.210 nan 0.000 0.516 218 G N 3.118 111.947 108.800 0.048 0.000 2.338 218 G HA2 0.271 4.231 3.960 -0.001 0.000 0.295 218 G HA3 0.271 4.231 3.960 -0.001 0.000 0.295 218 G C -1.533 173.393 174.900 0.042 0.000 1.461 218 G CA -0.743 44.378 45.100 0.036 0.000 0.817 218 G HN 0.393 nan 8.290 nan 0.000 0.556 219 S N 0.215 115.942 115.700 0.045 0.000 2.489 219 S HA 0.641 5.110 4.470 -0.001 0.000 0.277 219 S C 0.454 175.082 174.600 0.047 0.000 1.230 219 S CA -0.400 57.836 58.200 0.060 0.000 1.053 219 S CB 1.238 64.480 63.200 0.070 0.000 0.955 219 S HN 0.582 nan 8.310 nan 0.000 0.488 220 R N 2.041 122.574 120.500 0.055 0.000 2.797 220 R HA 0.595 4.935 4.340 -0.001 0.000 0.251 220 R C -2.683 173.665 176.300 0.079 0.000 1.107 220 R CA -1.940 54.186 56.100 0.043 0.000 1.084 220 R CB -0.148 30.167 30.300 0.025 0.000 1.205 220 R HN 0.328 nan 8.270 nan 0.000 0.515 221 P HA -0.025 nan 4.420 nan 0.000 0.271 221 P C -0.776 176.626 177.300 0.170 0.000 1.218 221 P CA -0.262 62.909 63.100 0.118 0.000 0.780 221 P CB 0.424 32.168 31.700 0.074 0.000 0.901 222 W N 4.402 125.692 121.300 -0.015 0.000 2.613 222 W HA 0.091 4.751 4.660 -0.001 0.000 0.342 222 W C -1.337 175.167 176.519 -0.026 0.000 1.416 222 W CA 0.722 58.056 57.345 -0.018 0.000 1.335 222 W CB 0.185 29.637 29.460 -0.015 0.000 1.396 222 W HN 0.058 nan 8.180 nan 0.000 0.572 223 V N 8.193 128.021 119.914 -0.143 0.000 2.443 223 V HA 0.248 4.368 4.120 -0.001 0.000 0.293 223 V C 0.532 176.450 176.094 -0.295 0.000 1.021 223 V CA -0.927 61.293 62.300 -0.133 0.000 0.848 223 V CB 1.569 33.337 31.823 -0.092 0.000 0.998 223 V HN 0.588 nan 8.190 nan 0.000 0.424 224 R N 3.818 124.178 120.500 -0.232 0.000 3.333 224 R HA -0.237 4.102 4.340 -0.001 0.000 0.256 224 R C 1.264 177.287 176.300 -0.461 0.000 1.010 224 R CA 0.791 56.742 56.100 -0.249 0.000 0.680 224 R CB -1.369 28.826 30.300 -0.175 0.000 1.102 224 R HN 1.575 nan 8.270 nan 0.000 0.440 225 G N -1.069 107.188 108.800 -0.905 0.000 2.205 225 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.261 225 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.261 225 G C 0.151 174.149 174.900 -1.505 0.000 0.980 225 G CA 0.491 44.795 45.100 -1.326 0.000 0.632 225 G HN 0.299 nan 8.290 nan 0.000 0.533 226 L N 0.284 120.904 121.223 -1.006 0.000 2.334 226 L HA 0.713 5.053 4.340 -0.001 0.000 0.276 226 L C 1.184 177.826 176.870 -0.381 0.000 1.014 226 L CA -0.055 54.420 54.840 -0.609 0.000 0.815 226 L CB 2.044 43.788 42.059 -0.525 0.000 1.268 226 L HN 0.086 nan 8.230 nan 0.000 0.428 227 S N -0.010 115.598 115.700 -0.155 0.000 2.568 227 S HA 0.253 4.723 4.470 -0.001 0.000 0.232 227 S C 0.267 174.890 174.600 0.038 0.000 0.975 227 S CA -0.345 57.864 58.200 0.016 0.000 0.949 227 S CB 0.185 63.462 63.200 0.128 0.000 0.829 227 S HN 0.639 nan 8.310 nan 0.000 0.479 228 S N 1.004 116.729 115.700 0.041 0.000 2.681 228 S HA 0.784 5.253 4.470 -0.001 0.000 0.299 228 S C -0.535 174.172 174.600 0.178 0.000 1.113 228 S CA -0.775 57.489 58.200 0.107 0.000 1.013 228 S CB 1.478 64.789 63.200 0.184 0.000 1.076 228 S HN 0.341 nan 8.310 nan 0.000 0.534 229 R N 0.514 121.122 120.500 0.180 0.000 2.867 229 R HA 0.653 4.993 4.340 -0.001 0.000 0.268 229 R C -1.003 175.418 176.300 0.202 0.000 1.014 229 R CA -0.681 55.564 56.100 0.241 0.000 0.946 229 R CB 1.068 31.477 30.300 0.181 0.000 1.208 229 R HN 0.747 nan 8.270 nan 0.000 0.477 230 I N -1.697 118.986 120.570 0.188 0.000 2.530 230 I HA 0.650 4.820 4.170 -0.001 0.000 0.297 230 I C -0.755 175.422 176.117 0.101 0.000 1.011 230 I CA -0.661 60.668 61.300 0.050 0.000 1.107 230 I CB 2.567 40.531 38.000 -0.061 0.000 1.285 230 I HN 0.272 nan 8.210 nan 0.000 0.436 231 S N 6.134 121.876 115.700 0.070 0.000 2.475 231 S HA 0.608 5.077 4.470 -0.001 0.000 0.298 231 S C -0.169 174.337 174.600 -0.156 0.000 1.119 231 S CA -0.631 57.585 58.200 0.026 0.000 1.085 231 S CB 1.487 64.796 63.200 0.182 0.000 1.028 231 S HN 0.384 nan 8.310 nan 0.000 0.489 232 I N 2.928 123.287 120.570 -0.351 0.000 2.385 232 I HA 0.440 4.610 4.170 -0.001 0.000 0.294 232 I C -0.629 174.996 176.117 -0.821 0.000 0.988 232 I CA -0.473 60.566 61.300 -0.436 0.000 1.265 232 I CB 0.518 38.323 38.000 -0.325 0.000 1.388 232 I HN 0.637 nan 8.210 nan 0.000 0.480 233 Y N 4.439 124.370 120.300 -0.614 0.000 2.609 233 Y HA 0.572 5.122 4.550 -0.001 0.000 0.342 233 Y C -0.371 175.100 175.900 -0.714 0.000 1.058 233 Y CA -0.733 56.848 58.100 -0.864 0.000 1.055 233 Y CB 2.118 39.531 38.460 -1.746 0.000 1.292 233 Y HN 0.535 nan 8.280 nan 0.000 0.476 234 W N -0.031 121.069 121.300 -0.332 0.000 3.032 234 W HA 0.767 5.427 4.660 -0.000 0.000 0.335 234 W C -2.016 174.610 176.519 0.178 0.000 1.154 234 W CA -1.120 56.180 57.345 -0.075 0.000 1.204 234 W CB 1.431 30.856 29.460 -0.057 0.000 1.416 234 W HN 0.428 nan 8.180 nan 0.000 0.521 235 T N 3.660 118.526 114.554 0.519 0.000 2.879 235 T HA 0.471 4.820 4.350 -0.001 0.000 0.290 235 T C -0.384 174.625 174.700 0.516 0.000 0.993 235 T CA -0.486 61.863 62.100 0.416 0.000 0.975 235 T CB 1.705 70.868 68.868 0.491 0.000 0.981 235 T HN 0.302 nan 8.240 nan 0.000 0.439 236 I N 2.961 123.790 120.570 0.432 0.000 2.353 236 I HA 0.448 4.618 4.170 -0.001 0.000 0.293 236 I C -0.390 175.904 176.117 0.294 0.000 0.992 236 I CA -0.887 60.648 61.300 0.390 0.000 1.268 236 I CB 1.528 39.749 38.000 0.367 0.000 1.387 236 I HN 0.255 nan 8.210 nan 0.000 0.478 237 V N 6.921 127.006 119.914 0.285 0.000 2.357 237 V HA 0.304 4.424 4.120 -0.001 0.000 0.284 237 V C 0.223 176.387 176.094 0.117 0.000 1.018 237 V CA -1.018 61.405 62.300 0.205 0.000 0.841 237 V CB 1.240 33.233 31.823 0.284 0.000 0.991 237 V HN 0.576 nan 8.190 nan 0.000 0.437 238 K N 4.864 125.313 120.400 0.082 0.000 2.180 238 K HA 0.345 4.665 4.320 -0.001 0.000 0.251 238 K C -2.543 174.053 176.600 -0.006 0.000 1.014 238 K CA -2.066 54.248 56.287 0.046 0.000 0.913 238 K CB 0.336 32.862 32.500 0.044 0.000 1.008 238 K HN 0.313 nan 8.250 nan 0.000 0.490 239 P HA 0.056 nan 4.420 nan 0.000 0.271 239 P C 0.612 177.874 177.300 -0.062 0.000 1.216 239 P CA 0.503 63.548 63.100 -0.091 0.000 0.771 239 P CB 0.482 32.125 31.700 -0.096 0.000 0.864 240 G N 1.364 110.117 108.800 -0.078 0.000 2.225 240 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.254 240 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.254 240 G C 0.364 175.239 174.900 -0.040 0.000 0.988 240 G CA 0.131 45.197 45.100 -0.056 0.000 0.625 240 G HN 0.575 nan 8.290 nan 0.000 0.527 241 D N -0.286 120.096 120.400 -0.030 0.000 2.478 241 D HA 0.640 5.279 4.640 -0.001 0.000 0.269 241 D C 0.449 176.739 176.300 -0.017 0.000 1.232 241 D CA 0.114 54.106 54.000 -0.013 0.000 1.059 241 D CB 1.542 42.347 40.800 0.010 0.000 1.104 241 D HN 0.411 nan 8.370 nan 0.000 0.566 242 V N 1.199 121.105 119.914 -0.012 0.000 2.789 242 V HA 0.374 4.493 4.120 -0.001 0.000 0.311 242 V C -0.487 175.593 176.094 -0.023 0.000 1.073 242 V CA -0.989 61.297 62.300 -0.023 0.000 0.921 242 V CB 1.822 33.625 31.823 -0.033 0.000 1.009 242 V HN 0.394 nan 8.190 nan 0.000 0.426 243 L N 4.239 125.436 121.223 -0.044 0.000 2.289 243 L HA 0.755 5.094 4.340 -0.001 0.000 0.285 243 L C -0.593 176.226 176.870 -0.085 0.000 1.049 243 L CA 0.110 54.893 54.840 -0.095 0.000 0.804 243 L CB 1.608 43.517 42.059 -0.250 0.000 1.195 243 L HN 0.492 nan 8.230 nan 0.000 0.428 244 V N 6.889 126.747 119.914 -0.093 0.000 2.407 244 V HA 0.458 4.577 4.120 -0.001 0.000 0.291 244 V C -0.115 175.907 176.094 -0.121 0.000 1.018 244 V CA -0.397 61.855 62.300 -0.080 0.000 0.842 244 V CB 1.588 33.372 31.823 -0.065 0.000 0.996 244 V HN 0.603 nan 8.190 nan 0.000 0.426 245 I N 5.448 125.961 120.570 -0.095 0.000 2.339 245 I HA 0.467 4.636 4.170 -0.001 0.000 0.290 245 I C -0.116 175.967 176.117 -0.057 0.000 0.994 245 I CA -0.215 60.997 61.300 -0.146 0.000 1.191 245 I CB 1.379 39.312 38.000 -0.111 0.000 1.343 245 I HN 0.542 nan 8.210 nan 0.000 0.458 246 N N 4.875 123.517 118.700 -0.097 0.000 2.296 246 N HA 0.482 5.221 4.740 -0.001 0.000 0.294 246 N C -1.660 173.821 175.510 -0.048 0.000 1.033 246 N CA -0.063 52.965 53.050 -0.037 0.000 0.839 246 N CB 2.278 40.737 38.487 -0.046 0.000 1.395 246 N HN 0.626 nan 8.380 nan 0.000 0.479 247 S N 1.974 117.687 115.700 0.021 0.000 2.537 247 S HA 0.332 4.801 4.470 -0.001 0.000 0.270 247 S C -0.404 174.257 174.600 0.102 0.000 1.142 247 S CA -0.746 57.461 58.200 0.010 0.000 0.870 247 S CB 0.696 63.885 63.200 -0.017 0.000 1.112 247 S HN 0.697 nan 8.310 nan 0.000 0.466 248 N N 1.914 120.624 118.700 0.017 0.000 2.204 248 N HA 0.366 5.106 4.740 -0.001 0.000 0.219 248 N C 0.351 175.658 175.510 -0.339 0.000 1.151 248 N CA -0.151 52.929 53.050 0.049 0.000 0.867 248 N CB 1.178 39.682 38.487 0.029 0.000 1.043 248 N HN 0.863 nan 8.380 nan 0.000 0.516 249 G N 0.482 108.949 108.800 -0.555 0.000 2.361 249 G HA2 0.187 4.147 3.960 -0.001 0.000 0.299 249 G HA3 0.187 4.147 3.960 -0.001 0.000 0.299 249 G C -0.774 173.658 174.900 -0.780 0.000 1.544 249 G CA -0.650 43.830 45.100 -1.033 0.000 0.860 249 G HN 0.055 nan 8.290 nan 0.000 0.610 250 N N -2.003 115.899 118.700 -1.330 0.000 2.828 250 N HA -0.161 4.578 4.740 -0.001 0.000 0.248 250 N C 0.453 175.675 175.510 -0.481 0.000 1.044 250 N CA 1.048 53.405 53.050 -1.155 0.000 0.851 250 N CB -1.068 37.057 38.487 -0.604 0.000 1.136 250 N HN 0.687 nan 8.380 nan 0.000 0.572 251 L N 1.222 122.260 121.223 -0.308 0.000 2.416 251 L HA 0.199 4.538 4.340 -0.001 0.000 0.272 251 L C -0.020 176.786 176.870 -0.107 0.000 1.161 251 L CA 0.048 54.794 54.840 -0.155 0.000 0.845 251 L CB 0.319 42.287 42.059 -0.153 0.000 1.119 251 L HN 0.078 nan 8.230 nan 0.000 0.464 252 I N 4.974 125.509 120.570 -0.058 0.000 2.371 252 I HA 0.266 4.436 4.170 -0.001 0.000 0.282 252 I C 0.607 176.714 176.117 -0.017 0.000 1.031 252 I CA -0.349 60.935 61.300 -0.027 0.000 1.180 252 I CB 0.922 38.929 38.000 0.013 0.000 1.336 252 I HN 0.538 nan 8.210 nan 0.000 0.467 253 A N 10.038 132.752 122.820 -0.177 0.000 2.371 253 A HA 0.649 4.968 4.320 -0.001 0.000 0.257 253 A C -2.261 175.306 177.584 -0.028 0.000 1.089 253 A CA -1.054 50.822 52.037 -0.268 0.000 0.794 253 A CB -0.124 18.394 19.000 -0.803 0.000 1.029 253 A HN 0.434 nan 8.150 nan 0.000 0.488 254 P HA 0.195 nan 4.420 nan 0.000 0.275 254 P C -0.366 177.100 177.300 0.276 0.000 1.227 254 P CA -0.150 63.088 63.100 0.230 0.000 0.781 254 P CB 0.751 32.671 31.700 0.366 0.000 0.906 255 R N 1.515 122.292 120.500 0.461 0.000 2.356 255 R HA 0.412 4.752 4.340 -0.001 0.000 0.234 255 R C 1.105 177.809 176.300 0.672 0.000 0.929 255 R CA 0.013 56.450 56.100 0.562 0.000 1.084 255 R CB 0.144 30.730 30.300 0.477 0.000 1.105 255 R HN 0.741 nan 8.270 nan 0.000 0.515 256 G N 0.589 109.824 108.800 0.725 0.000 2.373 256 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.250 256 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.250 256 G C -1.883 173.138 174.900 0.201 0.000 1.304 256 G CA -0.792 44.502 45.100 0.322 0.000 0.948 256 G HN 0.190 nan 8.290 nan 0.000 0.474 257 Y N -1.227 118.776 120.300 -0.496 0.000 2.576 257 Y HA 0.856 5.405 4.550 -0.001 0.000 0.346 257 Y C -0.991 174.702 175.900 -0.345 0.000 1.018 257 Y CA -2.054 55.789 58.100 -0.428 0.000 1.050 257 Y CB 1.308 39.380 38.460 -0.646 0.000 1.280 257 Y HN 0.453 nan 8.280 nan 0.000 0.474 258 F N 1.817 121.922 119.950 0.258 0.000 2.399 258 F HA 0.477 5.003 4.527 -0.001 0.000 0.334 258 F C 0.286 176.227 175.800 0.234 0.000 1.097 258 F CA -0.741 57.393 58.000 0.224 0.000 1.076 258 F CB 1.492 40.613 39.000 0.201 0.000 1.162 258 F HN 0.333 nan 8.300 nan 0.000 0.495 259 K N 3.628 124.191 120.400 0.272 0.000 2.249 259 K HA 0.378 4.698 4.320 -0.001 0.000 0.280 259 K C -0.434 176.221 176.600 0.091 0.000 1.033 259 K CA -0.225 56.142 56.287 0.133 0.000 0.946 259 K CB 0.884 33.307 32.500 -0.128 0.000 1.005 259 K HN 0.572 nan 8.250 nan 0.000 0.469 260 M N 2.924 122.571 119.600 0.078 0.000 2.264 260 M HA 0.310 4.789 4.480 -0.001 0.000 0.352 260 M C 0.147 176.435 176.300 -0.020 0.000 1.173 260 M CA -0.237 55.085 55.300 0.037 0.000 1.075 260 M CB 1.448 34.092 32.600 0.074 0.000 1.621 260 M HN 0.411 nan 8.290 nan 0.000 0.457 261 R N 0.257 120.725 120.500 -0.053 0.000 2.923 261 R HA 0.664 5.003 4.340 -0.001 0.000 0.252 261 R C -0.868 175.401 176.300 -0.051 0.000 1.130 261 R CA -0.759 55.301 56.100 -0.067 0.000 1.043 261 R CB 2.190 32.423 30.300 -0.112 0.000 1.205 261 R HN 0.507 nan 8.270 nan 0.000 0.495 262 T N 0.557 115.087 114.554 -0.041 0.000 2.864 262 T HA 0.538 4.887 4.350 -0.001 0.000 0.299 262 T C -0.527 174.154 174.700 -0.032 0.000 1.011 262 T CA -0.599 61.485 62.100 -0.027 0.000 0.975 262 T CB 1.601 70.465 68.868 -0.007 0.000 0.962 262 T HN 0.797 nan 8.240 nan 0.000 0.448 263 G N 1.953 110.731 108.800 -0.035 0.000 2.871 263 G HA2 0.546 4.505 3.960 -0.001 0.000 0.282 263 G HA3 0.546 4.505 3.960 -0.001 0.000 0.282 263 G C -0.773 174.127 174.900 0.000 0.000 1.212 263 G CA -0.958 44.126 45.100 -0.027 0.000 0.812 263 G HN 0.562 nan 8.290 nan 0.000 0.547 264 K N -0.105 120.311 120.400 0.026 0.000 2.699 264 K HA 0.521 4.841 4.320 -0.001 0.000 0.210 264 K C -0.106 176.597 176.600 0.172 0.000 1.076 264 K CA -0.212 56.121 56.287 0.077 0.000 1.109 264 K CB 0.809 33.349 32.500 0.068 0.000 0.862 264 K HN 0.177 nan 8.250 nan 0.000 0.470 265 S N 0.152 115.907 115.700 0.090 0.000 2.616 265 S HA 0.467 4.937 4.470 -0.001 0.000 0.277 265 S C -0.396 174.315 174.600 0.184 0.000 1.234 265 S CA -0.753 57.511 58.200 0.107 0.000 1.028 265 S CB 1.612 64.749 63.200 -0.106 0.000 0.988 265 S HN 0.312 nan 8.310 nan 0.000 0.522 266 S N 0.146 115.964 115.700 0.196 0.000 2.705 266 S HA 0.707 5.176 4.470 -0.001 0.000 0.280 266 S C -1.493 173.158 174.600 0.086 0.000 1.174 266 S CA -0.705 57.577 58.200 0.135 0.000 0.823 266 S CB 1.103 64.386 63.200 0.138 0.000 1.162 266 S HN 0.677 nan 8.310 nan 0.000 0.487 267 I N 1.803 122.374 120.570 0.001 0.000 2.785 267 I HA 0.702 4.872 4.170 -0.001 0.000 0.302 267 I C -1.295 174.793 176.117 -0.048 0.000 1.069 267 I CA -0.824 60.441 61.300 -0.058 0.000 1.045 267 I CB 1.733 39.639 38.000 -0.157 0.000 1.236 267 I HN 0.751 nan 8.210 nan 0.000 0.429 268 M N 6.360 125.936 119.600 -0.041 0.000 2.322 268 M HA 0.501 4.981 4.480 -0.001 0.000 0.286 268 M C -1.632 174.656 176.300 -0.019 0.000 1.111 268 M CA -0.614 54.668 55.300 -0.030 0.000 0.941 268 M CB 2.066 34.645 32.600 -0.035 0.000 1.671 268 M HN 0.544 nan 8.290 nan 0.000 0.470 269 R N 2.500 122.991 120.500 -0.015 0.000 2.265 269 R HA 0.623 4.963 4.340 -0.001 0.000 0.314 269 R C -0.757 175.537 176.300 -0.009 0.000 1.053 269 R CA -0.298 55.797 56.100 -0.009 0.000 0.931 269 R CB 1.508 31.803 30.300 -0.008 0.000 1.024 269 R HN 0.649 nan 8.270 nan 0.000 0.457 270 S N 0.769 116.464 115.700 -0.009 0.000 2.558 270 S HA 0.148 4.618 4.470 -0.001 0.000 0.277 270 S C -1.079 173.518 174.600 -0.005 0.000 1.143 270 S CA -0.845 57.351 58.200 -0.006 0.000 0.865 270 S CB 1.408 64.603 63.200 -0.007 0.000 1.102 270 S HN 0.634 nan 8.310 nan 0.000 0.454 271 D N 1.938 122.339 120.400 0.000 0.000 2.395 271 D HA 0.284 4.923 4.640 -0.001 0.000 0.213 271 D C 0.683 176.985 176.300 0.003 0.000 1.110 271 D CA 0.118 54.120 54.000 0.003 0.000 0.835 271 D CB 0.937 41.741 40.800 0.007 0.000 0.965 271 D HN 0.679 nan 8.370 nan 0.000 0.505 272 A N 2.853 125.675 122.820 0.003 0.000 2.511 272 A HA 0.267 4.586 4.320 -0.001 0.000 0.242 272 A C -2.057 175.529 177.584 0.003 0.000 1.069 272 A CA -0.734 51.307 52.037 0.006 0.000 0.763 272 A CB -0.038 18.968 19.000 0.011 0.000 1.001 272 A HN -0.052 nan 8.150 nan 0.000 0.498 273 P HA 0.166 nan 4.420 nan 0.000 0.268 273 P C -0.534 176.769 177.300 0.004 0.000 1.205 273 P CA 0.294 63.397 63.100 0.004 0.000 0.771 273 P CB 0.539 32.243 31.700 0.007 0.000 0.858 274 I N 2.513 123.083 120.570 -0.001 0.000 2.428 274 I HA 0.235 4.405 4.170 -0.001 0.000 0.289 274 I C 0.794 176.914 176.117 0.006 0.000 1.019 274 I CA 0.353 61.654 61.300 0.002 0.000 1.351 274 I CB 0.730 38.725 38.000 -0.008 0.000 1.412 274 I HN 0.355 nan 8.210 nan 0.000 0.513 275 D N 3.135 123.542 120.400 0.011 0.000 2.552 275 D HA 0.339 4.979 4.640 -0.001 0.000 0.239 275 D C -1.116 175.191 176.300 0.012 0.000 1.139 275 D CA -0.390 53.616 54.000 0.011 0.000 0.914 275 D CB 2.041 42.849 40.800 0.012 0.000 1.461 275 D HN 0.308 nan 8.370 nan 0.000 0.462 276 T N 1.382 115.942 114.554 0.010 0.000 2.727 276 T HA 0.602 4.951 4.350 -0.001 0.000 0.298 276 T C -0.273 174.433 174.700 0.010 0.000 0.942 276 T CA -0.216 61.889 62.100 0.010 0.000 0.997 276 T CB -0.778 68.094 68.868 0.007 0.000 0.917 276 T HN 0.604 nan 8.240 nan 0.000 0.487 277 c N 2.140 120.747 118.600 0.011 0.000 3.176 277 c HA 0.701 5.271 4.570 -0.001 0.000 0.343 277 c C -1.182 172.914 174.090 0.010 0.000 1.332 277 c CA -1.535 54.801 56.329 0.010 0.000 1.200 277 c CB 0.287 42.805 42.510 0.014 0.000 1.440 277 c HN 0.977 nan 8.230 nan 0.000 0.458 278 I N 1.687 122.260 120.570 0.006 0.000 2.436 278 I HA 0.733 4.903 4.170 -0.001 0.000 0.289 278 I C -0.489 175.630 176.117 0.004 0.000 1.010 278 I CA 0.283 61.582 61.300 -0.002 0.000 1.098 278 I CB 1.445 39.437 38.000 -0.013 0.000 1.266 278 I HN 1.044 nan 8.210 nan 0.000 0.434 279 S N 4.830 120.536 115.700 0.010 0.000 2.566 279 S HA 0.358 4.827 4.470 -0.001 0.000 0.273 279 S C 0.081 174.705 174.600 0.041 0.000 1.157 279 S CA -0.592 57.625 58.200 0.028 0.000 0.938 279 S CB 1.633 64.861 63.200 0.048 0.000 1.087 279 S HN 0.831 nan 8.310 nan 0.000 0.474 280 E N 1.371 121.595 120.200 0.039 0.000 2.318 280 E HA 0.075 4.425 4.350 -0.001 0.000 0.193 280 E C 0.406 177.121 176.600 0.191 0.000 0.998 280 E CA 0.249 56.694 56.400 0.075 0.000 0.859 280 E CB 0.462 30.180 29.700 0.030 0.000 0.812 280 E HN 0.510 nan 8.360 nan 0.000 0.492 281 c N 1.686 120.362 118.600 0.126 0.000 2.295 281 c HA 0.528 5.097 4.570 -0.001 0.000 0.331 281 c C -0.245 173.928 174.090 0.139 0.000 1.280 281 c CA -0.603 55.798 56.329 0.120 0.000 1.746 281 c CB -0.912 41.644 42.510 0.076 0.000 2.328 281 c HN 0.143 nan 8.230 nan 0.000 0.521 282 I N 6.082 126.751 120.570 0.165 0.000 2.465 282 I HA 0.490 4.659 4.170 -0.001 0.000 0.291 282 I C 0.525 176.712 176.117 0.116 0.000 1.014 282 I CA 0.093 61.483 61.300 0.149 0.000 1.093 282 I CB 2.416 40.529 38.000 0.187 0.000 1.267 282 I HN 0.802 nan 8.210 nan 0.000 0.431 283 T N 1.932 116.536 114.554 0.083 0.000 2.926 283 T HA 0.485 4.835 4.350 -0.001 0.000 0.289 283 T C -2.263 172.464 174.700 0.044 0.000 1.054 283 T CA -2.010 60.127 62.100 0.062 0.000 1.015 283 T CB 2.076 70.979 68.868 0.058 0.000 1.167 283 T HN 0.308 nan 8.240 nan 0.000 0.526 284 P HA 0.014 nan 4.420 nan 0.000 0.230 284 P C 0.392 177.702 177.300 0.018 0.000 1.158 284 P CA 0.703 63.812 63.100 0.015 0.000 0.769 284 P CB -0.188 31.514 31.700 0.003 0.000 0.807 285 N N -0.301 118.415 118.700 0.026 0.000 2.398 285 N HA 0.244 4.984 4.740 -0.001 0.000 0.188 285 N C 1.037 176.565 175.510 0.031 0.000 1.122 285 N CA 0.891 53.958 53.050 0.028 0.000 0.866 285 N CB 0.141 38.649 38.487 0.035 0.000 0.970 285 N HN 0.175 nan 8.380 nan 0.000 0.462 286 G N -1.229 107.593 108.800 0.035 0.000 2.408 286 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.682 286 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.682 286 G C -0.950 173.980 174.900 0.051 0.000 1.303 286 G CA -0.902 44.220 45.100 0.038 0.000 0.966 286 G HN 0.035 nan 8.290 nan 0.000 0.560 287 S N -0.514 115.218 115.700 0.054 0.000 2.601 287 S HA 0.751 5.220 4.470 -0.001 0.000 0.271 287 S C 0.607 175.240 174.600 0.056 0.000 1.305 287 S CA 0.265 58.504 58.200 0.064 0.000 1.022 287 S CB 0.715 63.956 63.200 0.067 0.000 0.940 287 S HN 1.267 nan 8.310 nan 0.000 0.525 288 I N -0.476 120.130 120.570 0.060 0.000 2.730 288 I HA 0.644 4.814 4.170 -0.001 0.000 0.298 288 I C -2.911 173.234 176.117 0.046 0.000 1.089 288 I CA -3.016 58.315 61.300 0.052 0.000 1.041 288 I CB 2.513 40.549 38.000 0.061 0.000 1.235 288 I HN 0.328 nan 8.210 nan 0.000 0.423 289 P HA 0.149 nan 4.420 nan 0.000 0.282 289 P C -0.681 176.632 177.300 0.021 0.000 1.262 289 P CA -0.263 62.852 63.100 0.026 0.000 0.773 289 P CB 0.725 32.437 31.700 0.020 0.000 0.879 290 N N 1.714 120.423 118.700 0.015 0.000 2.410 290 N HA -0.073 4.667 4.740 -0.001 0.000 0.231 290 N C 0.213 175.715 175.510 -0.014 0.000 1.172 290 N CA -0.128 52.923 53.050 0.002 0.000 0.849 290 N CB -0.862 37.627 38.487 0.002 0.000 1.116 290 N HN 0.327 nan 8.380 nan 0.000 0.485 291 D N -0.171 120.223 120.400 -0.010 0.000 2.123 291 D HA -0.093 4.546 4.640 -0.001 0.000 0.200 291 D C 0.112 176.392 176.300 -0.033 0.000 0.976 291 D CA 0.970 54.960 54.000 -0.018 0.000 0.831 291 D CB -0.020 40.775 40.800 -0.008 0.000 0.974 291 D HN 0.168 nan 8.370 nan 0.000 0.469 292 K N 0.856 121.240 120.400 -0.026 0.000 2.202 292 K HA 0.145 4.465 4.320 -0.001 0.000 0.264 292 K C -1.571 174.962 176.600 -0.111 0.000 1.010 292 K CA -1.404 54.858 56.287 -0.042 0.000 0.940 292 K CB 1.026 33.526 32.500 -0.000 0.000 0.983 292 K HN 0.017 nan 8.250 nan 0.000 0.475 293 P HA -0.092 nan 4.420 nan 0.000 0.225 293 P C -0.416 176.490 177.300 -0.658 0.000 1.156 293 P CA 1.216 64.003 63.100 -0.522 0.000 0.787 293 P CB 0.333 31.570 31.700 -0.772 0.000 0.802 294 F N -0.325 119.622 119.950 -0.006 0.000 2.620 294 F HA 0.481 5.008 4.527 0.000 0.000 0.320 294 F C 0.245 176.035 175.800 -0.016 0.000 1.069 294 F CA -1.022 56.968 58.000 -0.016 0.000 0.953 294 F CB 1.821 40.797 39.000 -0.041 0.000 1.322 294 F HN -0.262 nan 8.300 nan 0.000 0.479 295 Q N -0.052 119.856 119.800 0.181 0.000 2.511 295 Q HA 0.369 4.708 4.340 -0.001 0.000 0.289 295 Q C -1.472 174.537 176.000 0.015 0.000 1.021 295 Q CA -0.919 54.948 55.803 0.106 0.000 0.785 295 Q CB 2.057 30.875 28.738 0.134 0.000 1.472 295 Q HN 0.620 nan 8.270 nan 0.000 0.411 296 N N 0.505 119.224 118.700 0.031 0.000 2.240 296 N HA 0.098 4.837 4.740 -0.001 0.000 0.240 296 N C -0.137 175.493 175.510 0.200 0.000 1.277 296 N CA 0.216 53.252 53.050 -0.024 0.000 0.873 296 N CB 0.908 39.344 38.487 -0.085 0.000 1.222 296 N HN 0.420 nan 8.380 nan 0.000 0.507 297 V N 0.786 120.827 119.914 0.211 0.000 2.283 297 V HA 0.046 4.166 4.120 -0.001 0.000 0.243 297 V C 0.794 177.000 176.094 0.186 0.000 1.039 297 V CA 1.255 63.654 62.300 0.165 0.000 1.016 297 V CB -0.277 31.617 31.823 0.117 0.000 0.650 297 V HN 0.410 nan 8.190 nan 0.000 0.449 298 N N -1.170 117.648 118.700 0.196 0.000 2.745 298 N HA 0.129 4.869 4.740 -0.001 0.000 0.256 298 N C 0.195 175.554 175.510 -0.250 0.000 1.268 298 N CA -0.300 52.743 53.050 -0.012 0.000 0.887 298 N CB 1.789 40.270 38.487 -0.010 0.000 1.575 298 N HN 0.241 nan 8.380 nan 0.000 0.496 299 K N 1.003 121.023 120.400 -0.633 0.000 2.418 299 K HA 0.235 4.554 4.320 -0.001 0.000 0.195 299 K C 0.195 176.650 176.600 -0.243 0.000 1.035 299 K CA 0.482 56.352 56.287 -0.695 0.000 1.003 299 K CB 0.241 32.288 32.500 -0.755 0.000 0.793 299 K HN 0.400 nan 8.250 nan 0.000 0.494 300 I N 2.918 123.400 120.570 -0.147 0.000 2.331 300 I HA 0.120 4.290 4.170 -0.001 0.000 0.292 300 I C -0.267 175.848 176.117 -0.003 0.000 0.998 300 I CA -0.341 60.926 61.300 -0.055 0.000 1.267 300 I CB 1.673 39.647 38.000 -0.043 0.000 1.386 300 I HN 0.220 nan 8.210 nan 0.000 0.476 301 T N 2.305 116.879 114.554 0.032 0.000 2.853 301 T HA 0.517 4.867 4.350 -0.001 0.000 0.311 301 T C -1.280 173.487 174.700 0.112 0.000 1.307 301 T CA -0.895 61.245 62.100 0.067 0.000 1.019 301 T CB 1.793 70.694 68.868 0.053 0.000 1.264 301 T HN 0.410 nan 8.240 nan 0.000 0.497 302 Y N 0.122 120.414 120.300 -0.013 0.000 2.470 302 Y HA 0.607 5.156 4.550 -0.001 0.000 0.341 302 Y C 0.284 176.153 175.900 -0.052 0.000 1.021 302 Y CA 0.888 58.956 58.100 -0.053 0.000 1.025 302 Y CB 1.425 39.832 38.460 -0.088 0.000 1.266 302 Y HN 1.587 nan 8.280 nan 0.000 0.448 303 G N 2.380 110.755 108.800 -0.709 0.000 2.582 303 G HA2 0.188 4.147 3.960 -0.001 0.000 0.222 303 G HA3 0.188 4.147 3.960 -0.001 0.000 0.222 303 G C -1.011 173.821 174.900 -0.114 0.000 1.311 303 G CA -0.510 44.382 45.100 -0.345 0.000 0.915 303 G HN 1.470 nan 8.290 nan 0.000 0.528 304 A N -0.467 122.350 122.820 -0.005 0.000 2.671 304 A HA 0.561 4.881 4.320 -0.001 0.000 0.306 304 A C 0.643 178.231 177.584 0.006 0.000 1.473 304 A CA 0.837 52.869 52.037 -0.008 0.000 1.155 304 A CB -1.003 17.999 19.000 0.002 0.000 1.123 304 A HN 1.594 nan 8.150 nan 0.000 0.545 305 c N 2.486 121.087 118.600 0.002 0.000 2.595 305 c HA 0.686 5.255 4.570 -0.001 0.000 0.338 305 c C -2.117 171.983 174.090 0.017 0.000 1.219 305 c CA -0.941 55.401 56.329 0.023 0.000 1.811 305 c CB 1.428 43.964 42.510 0.042 0.000 2.313 305 c HN 0.683 nan 8.230 nan 0.000 0.499 306 P HA 0.217 nan 4.420 nan 0.000 0.274 306 P C -0.905 176.444 177.300 0.081 0.000 1.237 306 P CA -0.234 62.873 63.100 0.012 0.000 0.793 306 P CB 0.384 32.097 31.700 0.022 0.000 0.977 307 K N 1.379 121.844 120.400 0.109 0.000 2.276 307 K HA 0.144 4.463 4.320 -0.001 0.000 0.283 307 K C -0.222 176.551 176.600 0.288 0.000 1.044 307 K CA -0.328 56.091 56.287 0.219 0.000 0.944 307 K CB 0.254 32.926 32.500 0.286 0.000 1.012 307 K HN 0.470 nan 8.250 nan 0.000 0.472 308 Y N 2.754 123.130 120.300 0.127 0.000 2.511 308 Y HA 0.096 4.645 4.550 -0.001 0.000 0.332 308 Y C -0.242 175.702 175.900 0.075 0.000 1.177 308 Y CA 0.216 58.372 58.100 0.093 0.000 1.422 308 Y CB 0.615 39.109 38.460 0.057 0.000 1.271 308 Y HN 0.261 nan 8.280 nan 0.000 0.550 309 V N 6.804 126.313 119.914 -0.675 0.000 3.078 309 V HA 0.208 4.328 4.120 -0.001 0.000 0.311 309 V C 0.182 175.852 176.094 -0.707 0.000 1.138 309 V CA -0.952 61.048 62.300 -0.500 0.000 1.007 309 V CB 2.436 34.049 31.823 -0.351 0.000 1.045 309 V HN 0.881 nan 8.190 nan 0.000 0.432 310 K N 0.727 120.905 120.400 -0.370 0.000 2.116 310 K HA 0.051 4.370 4.320 -0.001 0.000 0.203 310 K C 0.218 176.697 176.600 -0.202 0.000 1.052 310 K CA 0.566 56.709 56.287 -0.241 0.000 0.952 310 K CB 0.032 32.470 32.500 -0.104 0.000 0.729 310 K HN 0.592 nan 8.250 nan 0.000 0.446 311 Q N 1.511 121.193 119.800 -0.197 0.000 2.286 311 Q HA -0.058 4.282 4.340 -0.001 0.000 0.290 311 Q C 0.665 176.592 176.000 -0.122 0.000 1.049 311 Q CA 0.214 55.932 55.803 -0.142 0.000 0.923 311 Q CB 0.385 29.032 28.738 -0.151 0.000 1.183 311 Q HN 0.293 nan 8.270 nan 0.000 0.383 312 N N 0.515 119.171 118.700 -0.074 0.000 2.299 312 N HA -0.018 4.722 4.740 -0.001 0.000 0.187 312 N C -0.344 175.149 175.510 -0.028 0.000 1.099 312 N CA 0.186 53.208 53.050 -0.047 0.000 0.867 312 N CB 0.837 39.309 38.487 -0.024 0.000 0.974 312 N HN 0.439 nan 8.380 nan 0.000 0.477 313 T N 0.179 114.714 114.554 -0.032 0.000 2.993 313 T HA 0.543 4.892 4.350 -0.001 0.000 0.312 313 T C -2.305 172.382 174.700 -0.022 0.000 1.115 313 T CA -0.611 61.480 62.100 -0.015 0.000 1.027 313 T CB 1.028 69.891 68.868 -0.009 0.000 1.116 313 T HN -0.038 nan 8.240 nan 0.000 0.464 314 L N 4.461 125.682 121.223 -0.003 0.000 2.568 314 L HA 0.506 4.846 4.340 -0.001 0.000 0.262 314 L C -0.548 176.336 176.870 0.023 0.000 0.980 314 L CA -0.368 54.470 54.840 -0.003 0.000 0.882 314 L CB 1.630 43.680 42.059 -0.014 0.000 1.198 314 L HN 0.663 nan 8.230 nan 0.000 0.425 315 K N 3.388 123.796 120.400 0.014 0.000 2.227 315 K HA 0.502 4.822 4.320 -0.001 0.000 0.280 315 K C -0.751 175.862 176.600 0.022 0.000 1.041 315 K CA -0.835 55.463 56.287 0.019 0.000 0.905 315 K CB 1.970 34.477 32.500 0.011 0.000 1.068 315 K HN 0.271 nan 8.250 nan 0.000 0.470 316 L N 3.155 124.395 121.223 0.029 0.000 2.257 316 L HA 0.283 4.622 4.340 -0.001 0.000 0.290 316 L C -0.387 176.495 176.870 0.020 0.000 1.044 316 L CA -0.012 54.845 54.840 0.028 0.000 0.810 316 L CB 0.869 42.949 42.059 0.036 0.000 1.193 316 L HN 0.742 nan 8.230 nan 0.000 0.425 317 A N 3.101 125.930 122.820 0.016 0.000 2.524 317 A HA 0.411 4.731 4.320 -0.001 0.000 0.250 317 A C 0.777 178.371 177.584 0.016 0.000 1.078 317 A CA 0.474 52.519 52.037 0.014 0.000 0.761 317 A CB -0.286 18.720 19.000 0.009 0.000 1.012 317 A HN 0.848 nan 8.150 nan 0.000 0.500 318 T N 0.151 114.717 114.554 0.019 0.000 3.296 318 T HA 0.569 4.919 4.350 -0.001 0.000 0.285 318 T C 0.374 175.093 174.700 0.031 0.000 1.014 318 T CA 0.170 62.283 62.100 0.022 0.000 0.920 318 T CB -0.025 68.856 68.868 0.021 0.000 1.143 318 T HN 1.431 nan 8.240 nan 0.000 0.522 319 G N 1.488 110.308 108.800 0.033 0.000 2.608 319 G HA2 0.577 4.536 3.960 -0.001 0.000 0.291 319 G HA3 0.577 4.536 3.960 -0.001 0.000 0.291 319 G C -0.521 174.404 174.900 0.041 0.000 1.425 319 G CA -1.217 43.916 45.100 0.055 0.000 0.787 319 G HN 0.470 nan 8.290 nan 0.000 0.484 320 M N -0.053 119.584 119.600 0.062 0.000 1.878 320 M HA 0.560 5.040 4.480 -0.001 0.000 0.236 320 M C 0.551 176.848 176.300 -0.005 0.000 1.315 320 M CA -0.309 55.001 55.300 0.017 0.000 0.986 320 M CB 0.500 33.105 32.600 0.008 0.000 1.324 320 M HN 0.282 nan 8.290 nan 0.000 0.474 321 R N 1.706 122.181 120.500 -0.040 0.000 2.623 321 R HA 0.074 4.414 4.340 -0.001 0.000 0.271 321 R C -0.769 175.519 176.300 -0.021 0.000 1.043 321 R CA 0.078 56.157 56.100 -0.034 0.000 1.083 321 R CB -0.101 30.171 30.300 -0.047 0.000 0.974 321 R HN 0.656 nan 8.270 nan 0.000 0.436 322 N N 1.820 120.513 118.700 -0.012 0.000 2.439 322 N HA 0.120 4.859 4.740 -0.001 0.000 0.249 322 N C -1.289 174.233 175.510 0.021 0.000 1.003 322 N CA -0.253 52.791 53.050 -0.010 0.000 0.942 322 N CB 1.006 39.475 38.487 -0.030 0.000 1.115 322 N HN 0.190 nan 8.380 nan 0.000 0.505 323 V N 6.049 126.005 119.914 0.070 0.000 2.266 323 V HA 0.344 4.464 4.120 -0.001 0.000 0.266 323 V C -1.762 174.358 176.094 0.043 0.000 1.036 323 V CA -1.264 61.079 62.300 0.072 0.000 0.828 323 V CB 0.359 32.263 31.823 0.134 0.000 1.081 323 V HN 0.658 nan 8.190 nan 0.000 0.449 324 P HA 0.171 nan 4.420 nan 0.000 0.270 324 P C 0.343 177.638 177.300 -0.008 0.000 1.223 324 P CA 0.053 63.149 63.100 -0.008 0.000 0.785 324 P CB 2.149 33.841 31.700 -0.013 0.000 0.923 325 E N 0.613 120.804 120.200 -0.016 0.000 2.244 325 E HA -0.053 4.297 4.350 -0.001 0.000 0.196 325 E C 1.854 178.448 176.600 -0.010 0.000 0.939 325 E CA 0.132 56.524 56.400 -0.013 0.000 0.884 325 E CB 0.196 29.885 29.700 -0.019 0.000 0.850 325 E HN 0.427 nan 8.360 nan 0.000 0.481 326 K N -0.212 120.181 120.400 -0.011 0.000 1.975 326 K HA -0.194 4.125 4.320 -0.001 0.000 0.210 326 K C 1.218 177.814 176.600 -0.007 0.000 1.041 326 K CA 2.638 58.920 56.287 -0.008 0.000 0.942 326 K CB 0.197 32.692 32.500 -0.008 0.000 0.729 326 K HN 0.113 nan 8.250 nan 0.000 0.439 327 Q N -3.537 116.258 119.800 -0.008 0.000 7.775 327 Q HA 0.017 4.356 4.340 -0.001 0.000 0.363 327 Q C 0.075 176.069 176.000 -0.009 0.000 0.934 327 Q CA 0.453 56.251 55.803 -0.007 0.000 0.560 327 Q CB 0.099 28.834 28.738 -0.005 0.000 0.274 327 Q HN 0.290 nan 8.270 nan 0.000 0.880 328 T N 0.000 114.549 114.554 -0.009 0.000 3.816 328 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 328 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 328 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658