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_A 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 1.273 121.673 120.400 0.000 0.000 2.383 2 D HA 0.315 4.955 4.640 -0.001 0.000 0.248 2 D C -0.057 176.243 176.300 0.000 0.000 1.170 2 D CA -0.325 53.675 54.000 0.000 0.000 0.977 2 D CB 0.723 41.523 40.800 0.000 0.000 1.120 2 D HN 0.150 nan 8.370 nan 0.000 0.481 3 L N 2.376 123.599 121.223 0.000 0.000 2.467 3 L HA 0.232 4.572 4.340 -0.001 0.000 0.270 3 L C -1.712 175.159 176.870 0.000 0.000 1.205 3 L CA -0.793 54.047 54.840 0.000 0.000 0.828 3 L CB -0.079 41.980 42.059 0.000 0.000 1.101 3 L HN 0.324 nan 8.230 nan 0.000 0.479 4 P HA 0.103 nan 4.420 nan 0.000 0.260 4 P C -0.340 176.960 177.300 0.000 0.000 1.185 4 P CA -0.114 62.986 63.100 0.000 0.000 0.763 4 P CB 0.032 31.732 31.700 0.000 0.000 0.776 5 G N 3.021 111.821 108.800 0.000 0.000 2.432 5 G HA2 0.047 4.006 3.960 -0.001 0.000 0.257 5 G HA3 0.047 4.006 3.960 -0.001 0.000 0.257 5 G C 1.081 175.981 174.900 0.000 0.000 1.238 5 G CA -0.680 44.421 45.100 0.000 0.000 0.838 5 G HN 0.626 nan 8.290 nan 0.000 0.547 6 N N 0.890 119.590 118.700 0.000 0.000 2.467 6 N HA -0.036 4.703 4.740 -0.001 0.000 0.184 6 N C 0.065 175.575 175.510 0.000 0.000 1.106 6 N CA 0.258 53.309 53.050 0.000 0.000 0.892 6 N CB 0.393 38.880 38.487 0.000 0.000 0.969 6 N HN 0.565 nan 8.380 nan 0.000 0.454 7 D N 0.546 120.946 120.400 0.000 0.000 2.442 7 D HA 0.363 5.002 4.640 -0.001 0.000 0.254 7 D C -1.189 175.111 176.300 0.000 0.000 1.069 7 D CA -0.753 53.248 54.000 0.000 0.000 1.017 7 D CB 1.100 41.900 40.800 0.000 0.000 1.172 7 D HN 0.349 nan 8.370 nan 0.000 0.561 8 N N -0.634 118.066 118.700 0.000 0.000 2.697 8 N HA 0.451 5.191 4.740 -0.001 0.000 0.271 8 N C -1.899 173.612 175.510 0.000 0.000 1.149 8 N CA -0.753 52.297 53.050 0.000 0.000 0.939 8 N CB 1.589 40.076 38.487 0.000 0.000 1.534 8 N HN 0.402 nan 8.380 nan 0.000 0.556 9 S N 0.144 115.844 115.700 0.000 0.000 2.588 9 S HA 0.779 5.249 4.470 -0.001 0.000 0.269 9 S C -0.518 174.082 174.600 0.000 0.000 1.157 9 S CA -0.630 57.571 58.200 0.000 0.000 0.824 9 S CB 1.312 64.512 63.200 0.000 0.000 1.126 9 S HN 0.769 nan 8.310 nan 0.000 0.464 10 T N -0.995 113.559 114.554 0.000 0.000 2.876 10 T HA 0.970 5.320 4.350 -0.001 0.000 0.277 10 T C 0.116 174.816 174.700 0.000 0.000 0.997 10 T CA -0.498 61.602 62.100 0.000 0.000 0.966 10 T CB 1.023 69.891 68.868 0.000 0.000 1.312 10 T HN 1.767 nan 8.240 nan 0.000 0.598 11 A N -0.212 122.608 122.820 0.000 0.000 2.593 11 A HA 0.793 5.113 4.320 -0.001 0.000 0.290 11 A C -0.774 176.810 177.584 0.000 0.000 1.126 11 A CA -0.936 51.101 52.037 0.000 0.000 0.695 11 A CB 1.387 20.387 19.000 0.000 0.000 1.290 11 A HN 0.878 nan 8.150 nan 0.000 0.414 12 T N 1.184 115.737 114.554 -0.000 0.000 2.881 12 T HA 0.585 4.935 4.350 -0.001 0.000 0.290 12 T C -1.040 173.660 174.700 -0.000 0.000 1.000 12 T CA -0.242 61.858 62.100 -0.000 0.000 0.978 12 T CB 0.995 69.863 68.868 -0.001 0.000 0.997 12 T HN 0.518 nan 8.240 nan 0.000 0.443 13 L N 2.369 123.592 121.223 0.000 0.000 2.346 13 L HA 0.681 5.020 4.340 -0.001 0.000 0.276 13 L C -0.939 175.931 176.870 0.001 0.000 1.006 13 L CA -0.689 54.151 54.840 0.000 0.000 0.817 13 L CB 1.328 43.388 42.059 0.001 0.000 1.272 13 L HN 0.766 nan 8.230 nan 0.000 0.421 14 C N 4.417 123.717 119.300 -0.001 0.000 2.441 14 C HA 0.570 5.029 4.460 -0.001 0.000 0.318 14 C C -0.003 174.987 174.990 0.000 0.000 1.222 14 C CA -0.870 58.148 59.018 -0.001 0.000 1.474 14 C CB 1.533 29.270 27.740 -0.005 0.000 2.125 14 C HN 0.549 nan 8.230 nan 0.000 0.479 15 L N 2.637 123.864 121.223 0.006 0.000 2.375 15 L HA 0.900 5.240 4.340 -0.001 0.000 0.268 15 L C 0.806 177.683 176.870 0.011 0.000 1.058 15 L CA 0.748 55.596 54.840 0.013 0.000 0.803 15 L CB 1.108 43.181 42.059 0.023 0.000 1.212 15 L HN 0.960 nan 8.230 nan 0.000 0.451 16 G N -0.812 107.996 108.800 0.014 0.000 2.548 16 G HA2 0.583 4.543 3.960 -0.001 0.000 0.301 16 G HA3 0.583 4.543 3.960 -0.001 0.000 0.301 16 G C -2.051 172.861 174.900 0.020 0.000 1.349 16 G CA -0.588 44.494 45.100 -0.029 0.000 0.792 16 G HN 0.793 nan 8.290 nan 0.000 0.481 17 H N -1.555 117.547 119.070 0.053 0.000 2.895 17 H HA 0.731 5.287 4.556 -0.001 0.000 0.373 17 H C -0.009 175.422 175.328 0.172 0.000 1.174 17 H CA -0.974 55.130 56.048 0.093 0.000 1.144 17 H CB 1.068 30.892 29.762 0.104 0.000 1.793 17 H HN 0.830 nan 8.280 nan 0.000 0.551 18 H N 1.707 120.829 119.070 0.087 0.000 2.801 18 H HA 0.645 5.201 4.556 -0.001 0.000 0.377 18 H C -0.808 174.577 175.328 0.095 0.000 1.304 18 H CA -0.312 55.762 56.048 0.044 0.000 1.451 18 H CB 0.082 29.872 29.762 0.046 0.000 1.474 18 H HN 0.947 nan 8.280 nan 0.000 0.620 19 A N 1.109 123.854 122.820 -0.125 0.000 2.572 19 A HA 0.570 4.889 4.320 -0.001 0.000 0.295 19 A C -0.614 176.857 177.584 -0.188 0.000 1.072 19 A CA -0.244 51.684 52.037 -0.182 0.000 0.691 19 A CB 1.425 20.393 19.000 -0.053 0.000 1.291 19 A HN 1.023 nan 8.150 nan 0.000 0.404 20 V N -0.513 119.299 119.914 -0.169 0.000 2.769 20 V HA 0.743 4.862 4.120 -0.001 0.000 0.312 20 V C -1.812 174.247 176.094 -0.058 0.000 1.058 20 V CA -1.580 60.658 62.300 -0.104 0.000 0.952 20 V CB 1.510 33.274 31.823 -0.098 0.000 1.019 20 V HN 0.722 nan 8.190 nan 0.000 0.445 21 P HA -0.075 nan 4.420 nan 0.000 0.217 21 P C 0.574 177.862 177.300 -0.020 0.000 1.151 21 P CA 1.681 64.766 63.100 -0.023 0.000 0.828 21 P CB 0.207 31.897 31.700 -0.016 0.000 0.788 22 N N 0.634 119.322 118.700 -0.020 0.000 2.297 22 N HA 0.142 4.881 4.740 -0.001 0.000 0.204 22 N C 0.924 176.424 175.510 -0.018 0.000 1.036 22 N CA 1.060 54.101 53.050 -0.015 0.000 0.991 22 N CB -1.432 37.048 38.487 -0.011 0.000 1.198 22 N HN 0.230 nan 8.380 nan 0.000 0.515 23 G N -0.788 108.000 108.800 -0.020 0.000 2.999 23 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.686 23 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.686 23 G C -0.848 174.045 174.900 -0.012 0.000 1.057 23 G CA -0.045 45.043 45.100 -0.021 0.000 0.784 23 G HN 0.632 nan 8.290 nan 0.000 0.575 24 T N 2.954 117.502 114.554 -0.009 0.000 2.895 24 T HA 0.681 5.031 4.350 -0.001 0.000 0.283 24 T C 0.956 175.654 174.700 -0.004 0.000 1.014 24 T CA -0.618 61.480 62.100 -0.004 0.000 1.037 24 T CB 1.535 70.403 68.868 -0.000 0.000 1.006 24 T HN 0.595 nan 8.240 nan 0.000 0.468 25 L N 2.070 123.291 121.223 -0.003 0.000 2.375 25 L HA 0.740 5.080 4.340 -0.001 0.000 0.271 25 L C -0.282 176.586 176.870 -0.002 0.000 1.107 25 L CA -0.713 54.125 54.840 -0.004 0.000 0.806 25 L CB 1.269 43.325 42.059 -0.004 0.000 1.146 25 L HN 0.317 nan 8.230 nan 0.000 0.447 26 V N 2.143 122.056 119.914 -0.003 0.000 3.114 26 V HA 0.358 4.478 4.120 -0.001 0.000 0.308 26 V C -0.638 175.454 176.094 -0.004 0.000 1.168 26 V CA -0.865 61.434 62.300 -0.002 0.000 1.015 26 V CB 2.987 34.810 31.823 0.001 0.000 1.050 26 V HN 0.671 nan 8.190 nan 0.000 0.433 27 K N 1.074 121.471 120.400 -0.005 0.000 2.098 27 K HA 0.729 5.048 4.320 -0.001 0.000 0.261 27 K C -0.504 176.093 176.600 -0.006 0.000 0.987 27 K CA -0.226 56.056 56.287 -0.008 0.000 0.916 27 K CB 1.669 34.162 32.500 -0.012 0.000 1.039 27 K HN 0.763 nan 8.250 nan 0.000 0.455 28 T N 0.593 115.143 114.554 -0.007 0.000 2.742 28 T HA 0.344 4.694 4.350 -0.001 0.000 0.282 28 T C 1.303 175.999 174.700 -0.007 0.000 1.025 28 T CA -0.752 61.345 62.100 -0.005 0.000 1.020 28 T CB 0.752 69.617 68.868 -0.005 0.000 1.317 28 T HN 0.445 nan 8.240 nan 0.000 0.538 29 I N 0.999 121.566 120.570 -0.005 0.000 2.286 29 I HA -0.107 4.062 4.170 -0.001 0.000 0.245 29 I C 2.455 178.568 176.117 -0.006 0.000 1.104 29 I CA 1.489 62.786 61.300 -0.006 0.000 1.397 29 I CB -0.078 37.919 38.000 -0.004 0.000 1.072 29 I HN 0.751 nan 8.210 nan 0.000 0.417 30 T N -3.320 111.230 114.554 -0.005 0.000 3.044 30 T HA 0.167 4.516 4.350 -0.001 0.000 0.250 30 T C 0.048 174.744 174.700 -0.005 0.000 1.081 30 T CA -0.132 61.964 62.100 -0.005 0.000 1.040 30 T CB -0.196 68.669 68.868 -0.004 0.000 0.962 30 T HN 0.172 nan 8.240 nan 0.000 0.506 31 D N 1.108 121.504 120.400 -0.006 0.000 2.581 31 D HA 0.397 5.037 4.640 -0.001 0.000 0.232 31 D C -0.253 176.043 176.300 -0.007 0.000 1.143 31 D CA -0.752 53.244 54.000 -0.006 0.000 0.881 31 D CB 1.525 42.322 40.800 -0.005 0.000 1.500 31 D HN 0.120 nan 8.370 nan 0.000 0.458 32 D N -0.588 119.808 120.400 -0.008 0.000 2.469 32 D HA -0.030 4.610 4.640 -0.001 0.000 0.213 32 D C -0.354 175.941 176.300 -0.008 0.000 1.135 32 D CA 0.060 54.054 54.000 -0.009 0.000 0.834 32 D CB 0.532 41.325 40.800 -0.011 0.000 1.009 32 D HN 0.316 nan 8.370 nan 0.000 0.507 33 Q N 0.922 120.718 119.800 -0.007 0.000 2.533 33 Q HA 0.462 4.802 4.340 -0.001 0.000 0.251 33 Q C -1.309 174.688 176.000 -0.005 0.000 0.966 33 Q CA -0.280 55.520 55.803 -0.006 0.000 0.714 33 Q CB 2.491 31.226 28.738 -0.005 0.000 1.284 33 Q HN 0.227 nan 8.270 nan 0.000 0.478 34 I N 0.820 121.387 120.570 -0.005 0.000 2.545 34 I HA 0.346 4.516 4.170 -0.001 0.000 0.292 34 I C -0.717 175.397 176.117 -0.005 0.000 1.040 34 I CA -0.621 60.676 61.300 -0.005 0.000 1.068 34 I CB 1.807 39.803 38.000 -0.006 0.000 1.251 34 I HN 0.452 nan 8.210 nan 0.000 0.424 35 E N 6.790 126.986 120.200 -0.006 0.000 2.167 35 E HA 0.398 4.748 4.350 -0.001 0.000 0.284 35 E C -1.078 175.517 176.600 -0.009 0.000 1.016 35 E CA -0.517 55.879 56.400 -0.007 0.000 0.817 35 E CB 1.368 31.064 29.700 -0.007 0.000 1.080 35 E HN 0.477 nan 8.360 nan 0.000 0.397 36 V N 1.359 121.268 119.914 -0.009 0.000 3.096 36 V HA 0.323 4.443 4.120 -0.001 0.000 0.319 36 V C 1.117 177.201 176.094 -0.016 0.000 1.103 36 V CA -0.649 61.646 62.300 -0.009 0.000 1.016 36 V CB 1.384 33.207 31.823 -0.001 0.000 1.090 36 V HN 0.641 nan 8.190 nan 0.000 0.449 37 T N 1.743 116.284 114.554 -0.022 0.000 2.881 37 T HA -0.027 4.323 4.350 -0.001 0.000 0.270 37 T C 0.592 175.285 174.700 -0.013 0.000 1.068 37 T CA 2.437 64.510 62.100 -0.044 0.000 1.131 37 T CB -0.587 68.248 68.868 -0.055 0.000 0.871 37 T HN 0.929 nan 8.240 nan 0.000 0.479 38 N N -1.097 117.607 118.700 0.007 0.000 3.049 38 N HA 0.501 5.241 4.740 -0.001 0.000 0.244 38 N C -1.892 173.628 175.510 0.016 0.000 1.203 38 N CA -0.093 52.965 53.050 0.015 0.000 0.945 38 N CB 1.009 39.514 38.487 0.030 0.000 1.616 38 N HN 0.120 nan 8.380 nan 0.000 0.505 39 A N 0.638 123.467 122.820 0.014 0.000 2.569 39 A HA 0.849 5.168 4.320 -0.001 0.000 0.290 39 A C -1.130 176.464 177.584 0.016 0.000 1.136 39 A CA -0.531 51.515 52.037 0.014 0.000 0.710 39 A CB 1.609 20.615 19.000 0.011 0.000 1.303 39 A HN 0.553 nan 8.150 nan 0.000 0.413 40 T N -0.410 114.155 114.554 0.018 0.000 2.893 40 T HA 0.533 4.883 4.350 -0.001 0.000 0.293 40 T C -1.141 173.573 174.700 0.023 0.000 1.027 40 T CA -0.278 61.833 62.100 0.018 0.000 0.988 40 T CB 1.398 70.276 68.868 0.016 0.000 1.043 40 T HN 0.760 nan 8.240 nan 0.000 0.461 41 E N 3.569 123.783 120.200 0.023 0.000 2.223 41 E HA 0.286 4.635 4.350 -0.001 0.000 0.282 41 E C 0.411 177.036 176.600 0.042 0.000 1.046 41 E CA -0.063 56.355 56.400 0.030 0.000 0.857 41 E CB 0.350 30.065 29.700 0.024 0.000 1.055 41 E HN 0.632 nan 8.360 nan 0.000 0.409 42 L N 3.604 124.867 121.223 0.067 0.000 2.567 42 L HA 0.210 4.549 4.340 -0.001 0.000 0.225 42 L C -0.197 176.760 176.870 0.145 0.000 1.119 42 L CA -0.105 54.799 54.840 0.106 0.000 0.871 42 L CB 0.443 42.609 42.059 0.177 0.000 1.036 42 L HN 0.329 nan 8.230 nan 0.000 0.459 43 V N 0.483 120.460 119.914 0.104 0.000 2.347 43 V HA 0.201 4.321 4.120 -0.001 0.000 0.280 43 V C 0.004 176.134 176.094 0.061 0.000 1.021 43 V CA -0.656 61.704 62.300 0.099 0.000 0.847 43 V CB 1.484 33.335 31.823 0.047 0.000 0.990 43 V HN 0.121 nan 8.190 nan 0.000 0.444 44 Q N 3.652 123.490 119.800 0.064 0.000 2.296 44 Q HA 0.267 4.607 4.340 -0.001 0.000 0.262 44 Q C 0.596 176.626 176.000 0.050 0.000 0.981 44 Q CA 0.400 56.232 55.803 0.050 0.000 0.905 44 Q CB 1.230 29.998 28.738 0.050 0.000 1.186 44 Q HN 0.870 nan 8.270 nan 0.000 0.399 45 S N 1.009 116.734 115.700 0.042 0.000 2.846 45 S HA 0.389 4.859 4.470 -0.001 0.000 0.249 45 S C -0.622 174.004 174.600 0.043 0.000 1.028 45 S CA -0.056 58.168 58.200 0.041 0.000 1.043 45 S CB -0.039 63.178 63.200 0.027 0.000 0.990 45 S HN 0.528 nan 8.310 nan 0.000 0.564 46 S N 0.221 115.947 115.700 0.043 0.000 2.533 46 S HA 0.720 5.190 4.470 -0.001 0.000 0.271 46 S C -0.753 173.871 174.600 0.041 0.000 1.143 46 S CA -0.595 57.629 58.200 0.039 0.000 0.891 46 S CB 1.613 64.832 63.200 0.030 0.000 1.105 46 S HN 0.141 nan 8.310 nan 0.000 0.468 47 S N 0.528 116.252 115.700 0.040 0.000 2.654 47 S HA 0.569 5.039 4.470 -0.001 0.000 0.283 47 S C 1.488 176.107 174.600 0.032 0.000 1.180 47 S CA 0.087 58.311 58.200 0.040 0.000 1.021 47 S CB 0.970 64.195 63.200 0.042 0.000 1.018 47 S HN 1.074 nan 8.310 nan 0.000 0.532 48 T N 0.220 114.793 114.554 0.031 0.000 2.995 48 T HA 0.217 4.567 4.350 -0.001 0.000 0.269 48 T C 1.444 176.158 174.700 0.024 0.000 1.091 48 T CA 0.996 63.111 62.100 0.026 0.000 1.128 48 T CB -0.645 68.238 68.868 0.026 0.000 0.891 48 T HN 1.664 nan 8.240 nan 0.000 0.492 49 G N 0.777 109.593 108.800 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 -0.138 174.775 174.900 0.021 0.000 0.979 49 G CA 0.169 45.283 45.100 0.023 0.000 0.650 49 G HN 0.725 nan 8.290 nan 0.000 0.529 50 K N -0.411 120.003 120.400 0.024 0.000 2.464 50 K HA 0.632 4.952 4.320 -0.001 0.000 0.253 50 K C -0.179 176.438 176.600 0.028 0.000 0.933 50 K CA -0.962 55.338 56.287 0.022 0.000 0.801 50 K CB 2.109 34.621 32.500 0.019 0.000 1.271 50 K HN 0.120 nan 8.250 nan 0.000 0.430 51 I N 2.651 123.236 120.570 0.026 0.000 2.322 51 I HA 0.093 4.262 4.170 -0.001 0.000 0.292 51 I C -0.078 176.061 176.117 0.038 0.000 1.060 51 I CA -0.612 60.710 61.300 0.036 0.000 1.309 51 I CB 0.554 38.569 38.000 0.025 0.000 1.415 51 I HN 0.530 nan 8.210 nan 0.000 0.492 52 c N 5.983 124.612 118.600 0.049 0.000 2.648 52 c HA -0.008 4.561 4.570 -0.001 0.000 0.415 52 c C 1.644 175.764 174.090 0.051 0.000 1.366 52 c CA -0.569 55.786 56.329 0.043 0.000 1.756 52 c CB -0.749 41.786 42.510 0.042 0.000 2.549 52 c HN 0.803 nan 8.230 nan 0.000 0.597 53 N N 2.528 121.249 118.700 0.035 0.000 2.413 53 N HA -0.025 4.715 4.740 -0.001 0.000 0.207 53 N C -0.225 175.306 175.510 0.035 0.000 1.206 53 N CA 0.305 53.378 53.050 0.038 0.000 0.832 53 N CB -0.281 38.219 38.487 0.022 0.000 1.037 53 N HN 0.731 nan 8.380 nan 0.000 0.467 54 N N -0.193 118.523 118.700 0.026 0.000 2.371 54 N HA 0.177 4.916 4.740 -0.001 0.000 0.280 54 N C -2.786 172.695 175.510 -0.049 0.000 1.084 54 N CA -1.050 51.997 53.050 -0.006 0.000 0.892 54 N CB 2.666 41.149 38.487 -0.007 0.000 1.653 54 N HN -0.138 nan 8.380 nan 0.000 0.480 55 P HA 0.095 nan 4.420 nan 0.000 0.255 55 P C -0.357 176.864 177.300 -0.132 0.000 1.248 55 P CA 0.391 63.401 63.100 -0.150 0.000 0.807 55 P CB 0.282 31.874 31.700 -0.180 0.000 1.150 56 H N 0.685 119.810 119.070 0.091 0.000 2.505 56 H HA 0.271 4.827 4.556 -0.001 0.000 0.351 56 H C 0.518 175.893 175.328 0.078 0.000 1.151 56 H CA -0.348 55.772 56.048 0.120 0.000 1.339 56 H CB 0.978 30.867 29.762 0.211 0.000 1.483 56 H HN -0.076 nan 8.280 nan 0.000 0.558 57 R N 2.251 122.874 120.500 0.205 0.000 2.309 57 R HA 0.162 4.501 4.340 -0.001 0.000 0.331 57 R C -0.256 176.121 176.300 0.127 0.000 1.116 57 R CA -0.168 56.012 56.100 0.134 0.000 0.970 57 R CB -0.422 29.948 30.300 0.117 0.000 1.024 57 R HN 0.406 nan 8.270 nan 0.000 0.472 58 I N 4.983 125.603 120.570 0.085 0.000 2.304 58 I HA 0.105 4.275 4.170 -0.001 0.000 0.291 58 I C -0.407 175.704 176.117 -0.010 0.000 1.018 58 I CA -0.639 60.678 61.300 0.029 0.000 1.260 58 I CB 1.233 39.244 38.000 0.017 0.000 1.390 58 I HN 0.308 nan 8.210 nan 0.000 0.475 59 L N 7.536 128.722 121.223 -0.060 0.000 2.257 59 L HA 0.383 4.723 4.340 -0.001 0.000 0.290 59 L C -0.247 176.394 176.870 -0.383 0.000 1.044 59 L CA -0.051 54.700 54.840 -0.149 0.000 0.810 59 L CB 0.860 42.861 42.059 -0.097 0.000 1.193 59 L HN 0.431 nan 8.230 nan 0.000 0.425 60 D N 3.088 123.351 120.400 -0.229 0.000 2.277 60 D HA 0.225 4.865 4.640 -0.001 0.000 0.249 60 D C 1.023 177.169 176.300 -0.255 0.000 1.134 60 D CA 0.191 54.049 54.000 -0.237 0.000 0.863 60 D CB 2.029 42.773 40.800 -0.093 0.000 1.143 60 D HN 0.722 nan 8.370 nan 0.000 0.458 61 G N 4.236 112.770 108.800 -0.443 0.000 2.744 61 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.211 61 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.211 61 G C 1.442 176.340 174.900 -0.003 0.000 1.143 61 G CA 0.209 45.053 45.100 -0.427 0.000 0.788 61 G HN 0.645 nan 8.290 nan 0.000 0.534 62 I N 1.482 122.083 120.570 0.052 0.000 4.907 62 I HA -0.326 3.844 4.170 -0.001 0.000 0.038 62 I C 0.974 177.163 176.117 0.120 0.000 0.635 62 I CA 2.229 63.594 61.300 0.109 0.000 0.208 62 I CB -1.705 36.401 38.000 0.176 0.000 0.321 62 I HN 0.470 nan 8.210 nan 0.000 0.150 63 D N 2.091 122.603 120.400 0.187 0.000 2.525 63 D HA 0.352 4.991 4.640 -0.001 0.000 0.229 63 D C -0.134 176.243 176.300 0.127 0.000 1.202 63 D CA -0.226 53.912 54.000 0.230 0.000 0.828 63 D CB -0.301 40.761 40.800 0.436 0.000 1.008 63 D HN 0.391 nan 8.370 nan 0.000 0.493 64 c N 0.257 118.844 118.600 -0.021 0.000 2.411 64 c HA 0.654 5.224 4.570 -0.001 0.000 0.330 64 c C 0.536 174.531 174.090 -0.157 0.000 1.224 64 c CA -0.491 55.714 56.329 -0.207 0.000 1.770 64 c CB 1.368 43.639 42.510 -0.399 0.000 2.297 64 c HN 0.271 nan 8.230 nan 0.000 0.507 65 T N 2.584 117.048 114.554 -0.150 0.000 2.913 65 T HA 0.172 4.521 4.350 -0.001 0.000 0.287 65 T C 1.169 175.658 174.700 -0.350 0.000 1.008 65 T CA -0.402 61.611 62.100 -0.145 0.000 1.067 65 T CB 0.860 69.697 68.868 -0.051 0.000 0.996 65 T HN 0.585 nan 8.240 nan 0.000 0.513 66 L N 2.954 123.792 121.223 -0.642 0.000 2.012 66 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 66 L C 2.106 178.599 176.870 -0.629 0.000 1.073 66 L CA 1.758 55.971 54.840 -1.046 0.000 0.748 66 L CB -0.705 40.520 42.059 -1.389 0.000 0.891 66 L HN 0.633 nan 8.230 nan 0.000 0.431 67 I N 0.007 120.294 120.570 -0.472 0.000 2.208 67 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 67 I C 2.187 178.118 176.117 -0.311 0.000 1.097 67 I CA 1.554 62.617 61.300 -0.396 0.000 1.363 67 I CB -1.439 36.372 38.000 -0.314 0.000 1.051 67 I HN 0.395 nan 8.210 nan 0.000 0.413 68 D N 0.953 121.234 120.400 -0.198 0.000 2.144 68 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 68 D C 2.256 178.443 176.300 -0.189 0.000 0.978 68 D CA 1.422 55.334 54.000 -0.147 0.000 0.833 68 D CB 0.067 40.811 40.800 -0.094 0.000 0.961 68 D HN 0.312 nan 8.370 nan 0.000 0.470 69 A N 1.087 123.743 122.820 -0.273 0.000 1.908 69 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 69 A C 2.214 179.723 177.584 -0.125 0.000 1.181 69 A CA 1.007 52.922 52.037 -0.205 0.000 0.627 69 A CB -0.710 18.077 19.000 -0.355 0.000 0.818 69 A HN 0.227 nan 8.150 nan 0.000 0.445 70 L N -0.255 120.817 121.223 -0.251 0.000 1.976 70 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 70 L C 2.374 179.146 176.870 -0.163 0.000 1.071 70 L CA 1.862 56.527 54.840 -0.291 0.000 0.746 70 L CB -0.416 41.337 42.059 -0.510 0.000 0.890 70 L HN 0.403 nan 8.230 nan 0.000 0.432 71 L N -0.280 120.788 121.223 -0.258 0.000 2.083 71 L HA 0.005 4.344 4.340 -0.001 0.000 0.209 71 L C 1.286 178.141 176.870 -0.024 0.000 1.083 71 L CA 0.858 55.528 54.840 -0.284 0.000 0.752 71 L CB -0.902 40.729 42.059 -0.713 0.000 0.899 71 L HN 0.655 nan 8.230 nan 0.000 0.433 72 G N 0.864 109.688 108.800 0.039 0.000 2.526 72 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.225 72 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.225 72 G C -0.140 174.833 174.900 0.123 0.000 1.120 72 G CA -0.095 45.053 45.100 0.081 0.000 0.904 72 G HN 0.331 nan 8.290 nan 0.000 0.498 73 D N 0.361 120.826 120.400 0.108 0.000 2.493 73 D HA 0.119 4.759 4.640 -0.001 0.000 0.240 73 D C -0.092 176.187 176.300 -0.035 0.000 1.142 73 D CA -0.853 53.139 54.000 -0.013 0.000 0.872 73 D CB 1.069 41.865 40.800 -0.007 0.000 1.173 73 D HN 0.169 nan 8.370 nan 0.000 0.467 74 P HA -0.207 nan 4.420 nan 0.000 0.216 74 P C 1.209 178.549 177.300 0.067 0.000 1.157 74 P CA 1.572 64.690 63.100 0.030 0.000 0.880 74 P CB -0.273 31.450 31.700 0.038 0.000 0.791 75 H N -1.481 117.584 119.070 -0.009 0.000 2.567 75 H HA 0.037 4.592 4.556 -0.001 0.000 0.276 75 H C 0.053 175.401 175.328 0.032 0.000 1.016 75 H CA 0.788 56.839 56.048 0.006 0.000 1.186 75 H CB -0.725 29.017 29.762 -0.033 0.000 1.351 75 H HN 0.142 nan 8.280 nan 0.000 0.605 76 c N 1.038 119.515 118.600 -0.205 0.000 3.115 76 c HA 0.166 4.735 4.570 -0.001 0.000 0.277 76 c C 1.436 175.602 174.090 0.125 0.000 1.460 76 c CA -0.659 55.642 56.329 -0.046 0.000 1.789 76 c CB 0.003 42.415 42.510 -0.163 0.000 2.674 76 c HN 0.464 nan 8.230 nan 0.000 0.582 77 D N 1.631 122.064 120.400 0.054 0.000 2.351 77 D HA -0.087 4.553 4.640 -0.001 0.000 0.216 77 D C 2.016 178.334 176.300 0.030 0.000 0.968 77 D CA 0.924 54.958 54.000 0.057 0.000 0.899 77 D CB 0.194 41.019 40.800 0.042 0.000 0.907 77 D HN 0.343 nan 8.370 nan 0.000 0.514 78 V N 0.478 120.369 119.914 -0.039 0.000 2.324 78 V HA -0.262 3.858 4.120 -0.001 0.000 0.250 78 V C 1.888 177.795 176.094 -0.312 0.000 1.060 78 V CA 1.389 63.550 62.300 -0.232 0.000 1.042 78 V CB -0.787 30.748 31.823 -0.480 0.000 0.650 78 V HN 0.133 nan 8.190 nan 0.000 0.450 79 F N -0.071 119.888 119.950 0.016 0.000 2.802 79 F HA 0.119 4.646 4.527 -0.001 0.000 0.300 79 F C 1.419 177.275 175.800 0.093 0.000 1.168 79 F CA -0.066 57.969 58.000 0.058 0.000 1.433 79 F CB -0.642 38.401 39.000 0.070 0.000 1.115 79 F HN 0.228 nan 8.300 nan 0.000 0.582 80 Q N 0.979 120.883 119.800 0.174 0.000 2.300 80 Q HA -0.046 4.294 4.340 -0.001 0.000 0.280 80 Q C 0.337 176.435 176.000 0.164 0.000 1.033 80 Q CA 0.151 56.053 55.803 0.165 0.000 0.903 80 Q CB 0.115 28.916 28.738 0.105 0.000 1.195 80 Q HN 0.222 nan 8.270 nan 0.000 0.386 81 N N 0.569 119.390 118.700 0.201 0.000 2.753 81 N HA -0.159 4.580 4.740 -0.001 0.000 0.251 81 N C -0.661 174.953 175.510 0.174 0.000 1.097 81 N CA 0.993 54.145 53.050 0.169 0.000 0.786 81 N CB -0.513 38.036 38.487 0.103 0.000 1.137 81 N HN 0.539 nan 8.380 nan 0.000 0.566 82 E N -0.200 120.156 120.200 0.259 0.000 2.376 82 E HA 0.479 4.829 4.350 -0.001 0.000 0.254 82 E C 0.156 176.952 176.600 0.328 0.000 1.213 82 E CA 0.334 56.911 56.400 0.295 0.000 0.945 82 E CB 0.804 30.749 29.700 0.409 0.000 1.057 82 E HN 0.118 nan 8.360 nan 0.000 0.479 83 T N 0.819 115.560 114.554 0.313 0.000 2.956 83 T HA 0.554 4.904 4.350 -0.001 0.000 0.312 83 T C -1.639 173.207 174.700 0.244 0.000 1.151 83 T CA -0.675 61.487 62.100 0.103 0.000 1.024 83 T CB 0.569 69.440 68.868 0.006 0.000 1.140 83 T HN 0.497 nan 8.240 nan 0.000 0.473 84 W N 1.890 123.231 121.300 0.069 0.000 3.074 84 W HA 0.704 5.364 4.660 -0.001 0.000 0.332 84 W C -0.618 175.916 176.519 0.026 0.000 1.253 84 W CA -0.803 56.571 57.345 0.047 0.000 1.180 84 W CB 0.366 29.870 29.460 0.074 0.000 1.445 84 W HN 0.362 nan 8.180 nan 0.000 0.573 85 D N 0.416 120.917 120.400 0.169 0.000 2.394 85 D HA 0.135 4.775 4.640 -0.001 0.000 0.226 85 D C -0.502 175.814 176.300 0.028 0.000 0.990 85 D CA 0.811 54.864 54.000 0.087 0.000 0.902 85 D CB 0.632 41.518 40.800 0.145 0.000 1.038 85 D HN 0.184 nan 8.370 nan 0.000 0.499 86 L N 0.467 121.718 121.223 0.046 0.000 2.406 86 L HA 0.402 4.741 4.340 -0.001 0.000 0.272 86 L C -1.613 175.257 176.870 -0.001 0.000 0.980 86 L CA -0.862 53.884 54.840 -0.156 0.000 0.831 86 L CB 1.705 43.472 42.059 -0.487 0.000 1.253 86 L HN -0.202 nan 8.230 nan 0.000 0.406 87 F N 5.477 125.239 119.950 -0.315 0.000 2.411 87 F HA 0.635 5.161 4.527 -0.001 0.000 0.350 87 F C -0.491 175.106 175.800 -0.339 0.000 1.114 87 F CA -0.448 57.214 58.000 -0.563 0.000 1.135 87 F CB 1.191 39.501 39.000 -1.149 0.000 1.120 87 F HN 0.228 nan 8.300 nan 0.000 0.495 88 V N 6.104 125.820 119.914 -0.331 0.000 2.370 88 V HA 0.217 4.336 4.120 -0.001 0.000 0.279 88 V C -0.217 175.827 176.094 -0.084 0.000 1.029 88 V CA -0.699 61.515 62.300 -0.143 0.000 0.870 88 V CB 1.274 33.009 31.823 -0.147 0.000 0.984 88 V HN 0.696 nan 8.190 nan 0.000 0.451 89 E N 4.680 124.906 120.200 0.043 0.000 2.146 89 E HA 0.394 4.743 4.350 -0.001 0.000 0.282 89 E C -0.524 176.084 176.600 0.014 0.000 0.989 89 E CA -0.801 55.636 56.400 0.062 0.000 0.799 89 E CB 0.937 30.665 29.700 0.045 0.000 1.088 89 E HN 0.460 nan 8.360 nan 0.000 0.397 90 R N 1.247 121.756 120.500 0.015 0.000 2.457 90 R HA 0.101 4.441 4.340 -0.001 0.000 0.284 90 R C 1.174 177.493 176.300 0.032 0.000 1.024 90 R CA -0.181 55.930 56.100 0.019 0.000 1.025 90 R CB 1.196 31.513 30.300 0.028 0.000 1.063 90 R HN 0.639 nan 8.270 nan 0.000 0.493 91 S N 1.408 117.124 115.700 0.027 0.000 2.442 91 S HA -0.095 4.374 4.470 -0.001 0.000 0.236 91 S C 0.802 175.429 174.600 0.045 0.000 1.007 91 S CA 0.863 59.079 58.200 0.027 0.000 0.965 91 S CB 0.055 63.265 63.200 0.017 0.000 0.773 91 S HN 0.445 nan 8.310 nan 0.000 0.504 92 K N 1.819 122.256 120.400 0.062 0.000 2.469 92 K HA 0.425 4.744 4.320 -0.001 0.000 0.201 92 K C 0.483 177.183 176.600 0.167 0.000 1.028 92 K CA 0.264 56.605 56.287 0.090 0.000 1.170 92 K CB 0.005 32.551 32.500 0.077 0.000 0.874 92 K HN 0.503 nan 8.250 nan 0.000 0.507 93 A N 1.689 124.597 122.820 0.146 0.000 2.407 93 A HA 0.492 4.812 4.320 -0.001 0.000 0.248 93 A C -0.027 177.708 177.584 0.252 0.000 1.082 93 A CA -0.317 51.825 52.037 0.176 0.000 0.785 93 A CB -0.083 18.965 19.000 0.080 0.000 1.020 93 A HN 0.327 nan 8.150 nan 0.000 0.489 94 F N -0.296 119.725 119.950 0.118 0.000 2.726 94 F HA 0.858 5.384 4.527 -0.001 0.000 0.324 94 F C -0.223 175.690 175.800 0.188 0.000 1.140 94 F CA -0.733 57.312 58.000 0.075 0.000 0.964 94 F CB 1.318 40.307 39.000 -0.017 0.000 1.399 94 F HN 0.476 nan 8.300 nan 0.000 0.491 95 S N 1.057 116.840 115.700 0.139 0.000 2.546 95 S HA 0.589 5.058 4.470 -0.001 0.000 0.274 95 S C -1.880 172.825 174.600 0.175 0.000 1.121 95 S CA -0.901 57.352 58.200 0.089 0.000 0.887 95 S CB 1.774 65.079 63.200 0.175 0.000 1.094 95 S HN 0.940 nan 8.310 nan 0.000 0.474 96 N N -0.082 118.695 118.700 0.129 0.000 2.701 96 N HA 0.485 5.224 4.740 -0.001 0.000 0.258 96 N C -1.110 174.423 175.510 0.039 0.000 1.262 96 N CA -0.282 52.839 53.050 0.119 0.000 0.780 96 N CB 0.698 39.295 38.487 0.183 0.000 1.380 96 N HN 0.663 nan 8.380 nan 0.000 0.548 97 c N 1.268 119.861 118.600 -0.012 0.000 3.254 97 c HA 0.479 5.049 4.570 -0.001 0.000 0.374 97 c C -0.893 173.146 174.090 -0.086 0.000 1.710 97 c CA -0.759 55.462 56.329 -0.179 0.000 1.149 97 c CB 0.230 42.428 42.510 -0.520 0.000 2.019 97 c HN 0.674 nan 8.230 nan 0.000 0.427 98 Y N 3.334 123.461 120.300 -0.289 0.000 2.717 98 Y HA 0.222 4.771 4.550 -0.001 0.000 0.330 98 Y C -1.567 174.421 175.900 0.147 0.000 1.217 98 Y CA -0.095 57.987 58.100 -0.031 0.000 1.506 98 Y CB 0.683 39.132 38.460 -0.019 0.000 1.268 98 Y HN 0.416 nan 8.280 nan 0.000 0.561 99 P HA -0.039 nan 4.420 nan 0.000 0.262 99 P C -1.555 175.941 177.300 0.326 0.000 1.199 99 P CA 0.757 63.959 63.100 0.170 0.000 0.763 99 P CB -0.142 31.560 31.700 0.003 0.000 0.790 100 Y N 1.024 121.417 120.300 0.155 0.000 2.633 100 Y HA 0.758 5.308 4.550 -0.001 0.000 0.339 100 Y C -0.779 175.128 175.900 0.012 0.000 1.045 100 Y CA -1.628 56.517 58.100 0.076 0.000 1.098 100 Y CB 1.377 39.828 38.460 -0.016 0.000 1.296 100 Y HN 0.360 nan 8.280 nan 0.000 0.494 101 D N -0.766 119.669 120.400 0.058 0.000 2.756 101 D HA 0.558 5.198 4.640 -0.001 0.000 0.226 101 D C -1.930 174.414 176.300 0.073 0.000 1.186 101 D CA -0.863 53.104 54.000 -0.055 0.000 0.845 101 D CB 2.345 43.102 40.800 -0.073 0.000 1.610 101 D HN 0.500 nan 8.370 nan 0.000 0.465 102 V N 1.985 121.954 119.914 0.090 0.000 2.304 102 V HA 0.430 4.549 4.120 -0.001 0.000 0.278 102 V C -2.294 173.793 176.094 -0.013 0.000 1.018 102 V CA -1.545 60.784 62.300 0.048 0.000 0.814 102 V CB 0.970 32.931 31.823 0.229 0.000 1.021 102 V HN 0.576 nan 8.190 nan 0.000 0.440 103 P HA 0.152 nan 4.420 nan 0.000 0.267 103 P C 0.157 177.447 177.300 -0.017 0.000 1.209 103 P CA 0.425 63.479 63.100 -0.077 0.000 0.763 103 P CB 0.215 31.849 31.700 -0.111 0.000 0.816 104 D N 2.154 122.582 120.400 0.048 0.000 2.705 104 D HA -0.270 4.369 4.640 -0.001 0.000 0.240 104 D C 0.289 176.647 176.300 0.097 0.000 1.137 104 D CA 0.492 54.545 54.000 0.088 0.000 0.677 104 D CB -1.607 39.263 40.800 0.118 0.000 1.049 104 D HN 0.441 nan 8.370 nan 0.000 0.427 105 Y N 0.289 120.562 120.300 -0.045 0.000 2.151 105 Y HA -0.246 4.303 4.550 -0.001 0.000 0.284 105 Y C 2.263 178.110 175.900 -0.087 0.000 1.166 105 Y CA 2.935 60.992 58.100 -0.072 0.000 1.163 105 Y CB -0.503 37.916 38.460 -0.069 0.000 0.974 105 Y HN 0.323 nan 8.280 nan 0.000 0.511 106 A N -0.875 122.009 122.820 0.105 0.000 1.892 106 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 106 A C 2.419 179.953 177.584 -0.084 0.000 1.188 106 A CA 2.363 54.410 52.037 0.017 0.000 0.631 106 A CB -1.202 17.825 19.000 0.044 0.000 0.822 106 A HN 0.498 nan 8.150 nan 0.000 0.447 107 S N -0.668 114.996 115.700 -0.060 0.000 2.387 107 S HA 0.025 4.495 4.470 -0.001 0.000 0.226 107 S C 1.842 176.249 174.600 -0.322 0.000 1.026 107 S CA 0.860 58.990 58.200 -0.117 0.000 0.972 107 S CB -0.355 62.858 63.200 0.022 0.000 0.814 107 S HN 0.489 nan 8.310 nan 0.000 0.477 108 L N 1.396 122.381 121.223 -0.397 0.000 2.012 108 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 108 L C 2.757 179.300 176.870 -0.546 0.000 1.073 108 L CA 1.484 55.953 54.840 -0.619 0.000 0.748 108 L CB -0.311 41.435 42.059 -0.522 0.000 0.891 108 L HN 0.283 nan 8.230 nan 0.000 0.431 109 R N -0.869 119.309 120.500 -0.537 0.000 2.091 109 R HA -0.208 4.131 4.340 -0.001 0.000 0.238 109 R C 2.515 178.610 176.300 -0.341 0.000 1.136 109 R CA 1.835 57.641 56.100 -0.490 0.000 0.959 109 R CB -0.219 29.797 30.300 -0.475 0.000 0.856 109 R HN 0.307 nan 8.270 nan 0.000 0.437 110 S N 0.610 116.146 115.700 -0.274 0.000 2.343 110 S HA -0.134 4.335 4.470 -0.001 0.000 0.219 110 S C 1.988 176.467 174.600 -0.201 0.000 1.033 110 S CA 1.530 59.617 58.200 -0.189 0.000 1.014 110 S CB -0.264 62.853 63.200 -0.139 0.000 0.915 110 S HN 0.427 nan 8.310 nan 0.000 0.435 111 L N 0.439 121.485 121.223 -0.295 0.000 2.291 111 L HA 0.222 4.562 4.340 -0.001 0.000 0.214 111 L C 2.160 178.887 176.870 -0.239 0.000 1.120 111 L CA 0.993 55.666 54.840 -0.278 0.000 0.799 111 L CB -0.860 40.950 42.059 -0.415 0.000 0.925 111 L HN 0.145 nan 8.230 nan 0.000 0.446 112 V N 0.955 120.701 119.914 -0.281 0.000 2.307 112 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 112 V C 3.042 179.144 176.094 0.013 0.000 1.045 112 V CA 1.741 63.925 62.300 -0.192 0.000 1.024 112 V CB -1.040 30.598 31.823 -0.310 0.000 0.651 112 V HN 0.595 nan 8.190 nan 0.000 0.449 113 A N -0.166 122.643 122.820 -0.018 0.000 1.972 113 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 113 A C 2.399 180.106 177.584 0.207 0.000 1.169 113 A CA 2.212 54.350 52.037 0.168 0.000 0.635 113 A CB -0.478 18.509 19.000 -0.022 0.000 0.810 113 A HN 0.556 nan 8.150 nan 0.000 0.446 114 S N -0.859 114.867 115.700 0.043 0.000 2.425 114 S HA -0.051 4.419 4.470 -0.001 0.000 0.225 114 S C 2.126 176.697 174.600 -0.048 0.000 1.024 114 S CA 0.912 59.121 58.200 0.014 0.000 0.951 114 S CB -0.194 62.998 63.200 -0.014 0.000 0.796 114 S HN 0.607 nan 8.310 nan 0.000 0.498 115 S N 0.743 116.399 115.700 -0.074 0.000 2.383 115 S HA 0.006 4.475 4.470 -0.001 0.000 0.229 115 S C 1.798 176.233 174.600 -0.274 0.000 1.030 115 S CA 1.549 59.673 58.200 -0.128 0.000 1.002 115 S CB -0.744 62.394 63.200 -0.103 0.000 0.829 115 S HN 0.858 nan 8.310 nan 0.000 0.467 116 G N -0.306 108.219 108.800 -0.459 0.000 2.179 116 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.260 116 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.260 116 G C 0.319 174.316 174.900 -1.505 0.000 0.977 116 G CA 0.839 45.205 45.100 -1.224 0.000 0.641 116 G HN 0.892 nan 8.290 nan 0.000 0.533 117 T N -1.243 112.835 114.554 -0.793 0.000 2.906 117 T HA 0.656 5.005 4.350 -0.001 0.000 0.295 117 T C -0.239 174.447 174.700 -0.024 0.000 1.075 117 T CA -0.402 61.469 62.100 -0.382 0.000 1.005 117 T CB 1.517 70.269 68.868 -0.192 0.000 1.136 117 T HN 0.549 nan 8.240 nan 0.000 0.498 118 L N 2.471 123.813 121.223 0.198 0.000 3.229 118 L HA 0.478 4.818 4.340 -0.001 0.000 0.286 118 L C 0.361 177.485 176.870 0.422 0.000 1.239 118 L CA 0.103 55.169 54.840 0.377 0.000 1.035 118 L CB 0.157 42.477 42.059 0.435 0.000 1.408 118 L HN 0.718 nan 8.230 nan 0.000 0.593 119 E N 0.476 120.823 120.200 0.245 0.000 2.498 119 E HA -0.040 4.309 4.350 -0.001 0.000 0.252 119 E C -0.887 175.776 176.600 0.105 0.000 1.025 119 E CA 0.446 56.926 56.400 0.132 0.000 0.938 119 E CB 0.295 30.004 29.700 0.014 0.000 0.947 119 E HN 0.070 nan 8.360 nan 0.000 0.478 120 F N 4.860 124.710 119.950 -0.166 0.000 2.458 120 F HA 0.341 4.867 4.527 -0.001 0.000 0.336 120 F C -0.762 174.808 175.800 -0.384 0.000 1.114 120 F CA -1.210 56.544 58.000 -0.410 0.000 0.987 120 F CB 0.750 39.485 39.000 -0.442 0.000 1.130 120 F HN 0.231 nan 8.300 nan 0.000 0.458 121 I N 4.939 124.752 120.570 -1.262 0.000 2.362 121 I HA 0.217 4.386 4.170 -0.001 0.000 0.289 121 I C 0.119 175.536 176.117 -1.166 0.000 0.994 121 I CA -0.477 60.194 61.300 -1.049 0.000 1.158 121 I CB 1.118 38.370 38.000 -1.246 0.000 1.315 121 I HN 0.489 nan 8.210 nan 0.000 0.451 122 T N 6.490 120.692 114.554 -0.586 0.000 2.869 122 T HA 0.289 4.639 4.350 -0.001 0.000 0.295 122 T C 0.253 174.868 174.700 -0.141 0.000 0.987 122 T CA -0.349 61.573 62.100 -0.296 0.000 1.109 122 T CB 1.056 69.916 68.868 -0.014 0.000 0.932 122 T HN 0.443 nan 8.240 nan 0.000 0.518 123 E N 0.734 120.944 120.200 0.018 0.000 2.221 123 E HA 0.466 4.815 4.350 -0.001 0.000 0.268 123 E C 0.359 176.934 176.600 -0.043 0.000 0.933 123 E CA -0.937 55.446 56.400 -0.028 0.000 0.809 123 E CB 1.460 31.119 29.700 -0.067 0.000 1.190 123 E HN 0.717 nan 8.360 nan 0.000 0.406 124 G N 2.423 111.126 108.800 -0.161 0.000 3.102 124 G HA2 0.126 4.085 3.960 -0.001 0.000 0.264 124 G HA3 0.126 4.085 3.960 -0.001 0.000 0.264 124 G C -0.492 174.262 174.900 -0.243 0.000 0.788 124 G CA -0.139 44.884 45.100 -0.127 0.000 2.029 124 G HN 0.250 nan 8.290 nan 0.000 0.608 125 F N 1.391 121.308 119.950 -0.055 0.000 2.429 125 F HA 0.340 4.867 4.527 -0.001 0.000 0.348 125 F C 1.234 176.739 175.800 -0.491 0.000 1.109 125 F CA 0.051 57.874 58.000 -0.294 0.000 1.232 125 F CB 1.575 40.496 39.000 -0.132 0.000 1.157 125 F HN 0.207 nan 8.300 nan 0.000 0.564 126 T N -0.141 114.093 114.554 -0.534 0.000 2.864 126 T HA 0.298 4.647 4.350 -0.001 0.000 0.310 126 T C -1.145 173.228 174.700 -0.545 0.000 1.040 126 T CA -0.737 61.119 62.100 -0.407 0.000 0.977 126 T CB -0.030 68.707 68.868 -0.219 0.000 0.976 126 T HN 0.450 nan 8.240 nan 0.000 0.459 127 W N 3.213 124.542 121.300 0.048 0.000 2.422 127 W HA 0.367 5.027 4.660 -0.001 0.000 0.349 127 W C 0.341 176.837 176.519 -0.039 0.000 1.062 127 W CA -0.947 56.394 57.345 -0.006 0.000 1.497 127 W CB 0.254 29.704 29.460 -0.016 0.000 1.407 127 W HN 0.598 nan 8.180 nan 0.000 0.393 128 T N 0.798 115.385 114.554 0.056 0.000 2.727 128 T HA 0.472 4.821 4.350 -0.001 0.000 0.295 128 T C 1.019 175.721 174.700 0.003 0.000 0.915 128 T CA 0.083 62.193 62.100 0.016 0.000 1.066 128 T CB 1.057 69.914 68.868 -0.018 0.000 0.891 128 T HN 0.886 nan 8.240 nan 0.000 0.516 129 G N 1.794 110.591 108.800 -0.005 0.000 2.134 129 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.209 129 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.209 129 G C -0.039 174.809 174.900 -0.086 0.000 0.993 129 G CA -0.193 44.886 45.100 -0.035 0.000 0.669 129 G HN 1.562 nan 8.290 nan 0.000 0.519 130 V N -3.376 116.488 119.914 -0.084 0.000 3.130 130 V HA 0.919 5.039 4.120 -0.001 0.000 0.310 130 V C 0.208 176.274 176.094 -0.047 0.000 1.158 130 V CA -0.563 61.648 62.300 -0.147 0.000 1.029 130 V CB 1.649 33.255 31.823 -0.361 0.000 1.057 130 V HN 0.345 nan 8.190 nan 0.000 0.436 131 T N 2.581 117.110 114.554 -0.042 0.000 2.817 131 T HA 0.436 4.785 4.350 -0.001 0.000 0.293 131 T C -0.192 174.477 174.700 -0.051 0.000 0.964 131 T CA -0.000 62.077 62.100 -0.039 0.000 1.085 131 T CB 0.900 69.731 68.868 -0.062 0.000 0.921 131 T HN 0.798 nan 8.240 nan 0.000 0.502 132 Q N 1.552 121.338 119.800 -0.023 0.000 2.194 132 Q HA 0.343 4.683 4.340 -0.001 0.000 0.245 132 Q C 0.246 176.221 176.000 -0.042 0.000 0.993 132 Q CA -0.822 54.971 55.803 -0.017 0.000 0.930 132 Q CB 0.645 29.425 28.738 0.070 0.000 1.238 132 Q HN 0.673 nan 8.270 nan 0.000 0.486 133 N N -1.217 117.470 118.700 -0.022 0.000 2.741 133 N HA -0.160 4.579 4.740 -0.001 0.000 0.251 133 N C -0.410 175.056 175.510 -0.074 0.000 1.112 133 N CA 0.818 53.863 53.050 -0.009 0.000 0.750 133 N CB -1.263 37.239 38.487 0.024 0.000 1.119 133 N HN 0.694 nan 8.380 nan 0.000 0.561 134 G N -0.971 107.712 108.800 -0.195 0.000 2.484 134 G HA2 0.455 4.414 3.960 -0.001 0.000 0.235 134 G HA3 0.455 4.414 3.960 -0.001 0.000 0.235 134 G C 0.726 175.508 174.900 -0.197 0.000 1.282 134 G CA 0.335 45.213 45.100 -0.370 0.000 0.857 134 G HN 0.445 nan 8.290 nan 0.000 0.571 135 G N -1.186 107.559 108.800 -0.091 0.000 2.921 135 G HA2 0.660 4.620 3.960 -0.001 0.000 0.291 135 G HA3 0.660 4.620 3.960 -0.001 0.000 0.291 135 G C -1.100 174.009 174.900 0.348 0.000 1.370 135 G CA 0.135 45.368 45.100 0.222 0.000 0.847 135 G HN 1.114 nan 8.290 nan 0.000 0.532 136 S N -1.790 114.181 115.700 0.451 0.000 2.564 136 S HA 0.368 4.838 4.470 -0.001 0.000 0.274 136 S C 0.272 175.000 174.600 0.213 0.000 1.124 136 S CA -0.593 57.857 58.200 0.417 0.000 0.869 136 S CB 1.921 65.507 63.200 0.642 0.000 1.105 136 S HN 0.564 nan 8.310 nan 0.000 0.472 137 N N 1.973 120.748 118.700 0.126 0.000 2.467 137 N HA 0.205 4.944 4.740 -0.001 0.000 0.184 137 N C 1.249 176.773 175.510 0.024 0.000 1.106 137 N CA 0.934 54.021 53.050 0.062 0.000 0.892 137 N CB 0.038 38.548 38.487 0.038 0.000 0.969 137 N HN 0.607 nan 8.380 nan 0.000 0.454 138 A N -1.164 121.656 122.820 -0.001 0.000 2.218 138 A HA 0.148 4.467 4.320 -0.001 0.000 0.209 138 A C 0.689 178.255 177.584 -0.029 0.000 1.168 138 A CA 0.082 52.081 52.037 -0.064 0.000 0.804 138 A CB -0.218 18.666 19.000 -0.194 0.000 0.834 138 A HN 0.394 nan 8.150 nan 0.000 0.482 139 c N 1.656 120.270 118.600 0.024 0.000 2.816 139 c HA 0.447 5.017 4.570 -0.001 0.000 0.255 139 c C -0.198 173.910 174.090 0.030 0.000 1.141 139 c CA -1.099 55.218 56.329 -0.020 0.000 1.554 139 c CB -1.359 41.097 42.510 -0.091 0.000 1.778 139 c HN 0.383 nan 8.230 nan 0.000 0.429 140 K N 3.318 123.737 120.400 0.032 0.000 2.297 140 K HA 0.324 4.643 4.320 -0.001 0.000 0.286 140 K C 0.062 176.693 176.600 0.051 0.000 1.053 140 K CA -0.214 56.102 56.287 0.049 0.000 0.940 140 K CB 0.671 33.198 32.500 0.044 0.000 1.019 140 K HN 0.465 nan 8.250 nan 0.000 0.475 141 R N 2.445 122.981 120.500 0.060 0.000 2.287 141 R HA 0.147 4.487 4.340 -0.001 0.000 0.327 141 R C 0.764 177.096 176.300 0.053 0.000 1.109 141 R CA 0.262 56.397 56.100 0.059 0.000 1.013 141 R CB 0.296 30.637 30.300 0.068 0.000 1.126 141 R HN 1.039 nan 8.270 nan 0.000 0.503 142 G N 5.531 114.361 108.800 0.051 0.000 2.596 142 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.304 142 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.304 142 G C -1.003 173.921 174.900 0.040 0.000 1.189 142 G CA 0.216 45.343 45.100 0.045 0.000 0.986 142 G HN 0.451 nan 8.290 nan 0.000 0.548 143 P HA 0.158 nan 4.420 nan 0.000 0.218 143 P C 1.340 178.660 177.300 0.034 0.000 1.152 143 P CA 2.206 65.325 63.100 0.031 0.000 0.826 143 P CB -0.403 31.314 31.700 0.027 0.000 0.790 144 G N 0.006 108.829 108.800 0.038 0.000 2.543 144 G HA2 0.336 4.296 3.960 -0.001 0.000 0.290 144 G HA3 0.336 4.296 3.960 -0.001 0.000 0.290 144 G C -0.344 174.587 174.900 0.051 0.000 1.310 144 G CA -0.281 44.844 45.100 0.041 0.000 1.025 144 G HN 0.061 nan 8.290 nan 0.000 0.502 145 S N -1.652 114.082 115.700 0.057 0.000 2.614 145 S HA 0.665 5.134 4.470 -0.001 0.000 0.265 145 S C 0.612 175.275 174.600 0.104 0.000 1.303 145 S CA 0.354 58.603 58.200 0.082 0.000 1.000 145 S CB 1.258 64.505 63.200 0.078 0.000 0.935 145 S HN 1.164 nan 8.310 nan 0.000 0.551 146 G N -0.237 108.655 108.800 0.153 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 -1.934 173.161 174.900 0.326 0.000 1.299 146 G CA -0.419 44.793 45.100 0.187 0.000 0.798 146 G HN 0.483 nan 8.290 nan 0.000 0.490 147 F N -1.632 118.340 119.950 0.036 0.000 2.923 147 F HA 0.733 5.259 4.527 -0.001 0.000 0.323 147 F C -0.947 174.802 175.800 -0.084 0.000 1.189 147 F CA -1.682 56.310 58.000 -0.013 0.000 0.930 147 F CB 1.036 40.136 39.000 0.166 0.000 1.414 147 F HN 0.412 nan 8.300 nan 0.000 0.496 148 F N 1.842 121.671 119.950 -0.201 0.000 2.572 148 F HA 0.107 4.633 4.527 -0.001 0.000 0.370 148 F C 1.686 177.508 175.800 0.036 0.000 1.103 148 F CA 0.776 58.684 58.000 -0.153 0.000 1.286 148 F CB 0.456 39.258 39.000 -0.331 0.000 1.105 148 F HN 0.437 nan 8.300 nan 0.000 0.583 149 S N 1.566 117.362 115.700 0.161 0.000 2.399 149 S HA -0.196 4.274 4.470 -0.001 0.000 0.231 149 S C 1.673 176.309 174.600 0.060 0.000 1.022 149 S CA 0.871 59.137 58.200 0.109 0.000 0.983 149 S CB -0.229 63.003 63.200 0.054 0.000 0.803 149 S HN 0.607 nan 8.310 nan 0.000 0.480 150 R N 0.369 120.863 120.500 -0.010 0.000 2.317 150 R HA 0.502 4.841 4.340 -0.001 0.000 0.208 150 R C -0.184 176.147 176.300 0.051 0.000 0.914 150 R CA 0.042 56.037 56.100 -0.174 0.000 1.060 150 R CB -0.133 29.907 30.300 -0.432 0.000 1.015 150 R HN 0.420 nan 8.270 nan 0.000 0.498 151 L N -0.767 120.573 121.223 0.196 0.000 2.319 151 L HA 0.430 4.769 4.340 -0.001 0.000 0.267 151 L C -0.433 176.629 176.870 0.320 0.000 1.011 151 L CA -0.814 54.186 54.840 0.267 0.000 0.818 151 L CB 2.131 44.367 42.059 0.295 0.000 1.316 151 L HN 0.048 nan 8.230 nan 0.000 0.432 152 N N 0.779 119.598 118.700 0.198 0.000 2.540 152 N HA 0.163 4.902 4.740 -0.001 0.000 0.275 152 N C -1.510 174.001 175.510 0.001 0.000 1.053 152 N CA -0.646 52.460 53.050 0.094 0.000 0.876 152 N CB 1.089 39.604 38.487 0.047 0.000 1.284 152 N HN 0.445 nan 8.380 nan 0.000 0.518 153 W N 6.349 127.457 121.300 -0.321 0.000 2.388 153 W HA 0.348 5.007 4.660 -0.001 0.000 0.308 153 W C -1.540 174.826 176.519 -0.255 0.000 1.263 153 W CA -0.646 56.455 57.345 -0.407 0.000 1.286 153 W CB 0.161 29.116 29.460 -0.841 0.000 1.294 153 W HN 0.338 nan 8.180 nan 0.000 0.493 154 L N 6.548 127.886 121.223 0.192 0.000 2.295 154 L HA 0.517 4.856 4.340 -0.001 0.000 0.285 154 L C 0.834 177.901 176.870 0.328 0.000 1.035 154 L CA -0.253 54.637 54.840 0.084 0.000 0.806 154 L CB 1.548 43.573 42.059 -0.057 0.000 1.214 154 L HN 0.493 nan 8.230 nan 0.000 0.426 155 T N -0.905 113.753 114.554 0.172 0.000 2.693 155 T HA 0.516 4.866 4.350 -0.001 0.000 0.278 155 T C -0.425 174.445 174.700 0.283 0.000 0.994 155 T CA -1.183 61.049 62.100 0.221 0.000 1.033 155 T CB 1.123 69.864 68.868 -0.212 0.000 1.342 155 T HN 0.493 nan 8.240 nan 0.000 0.538 156 K N 1.116 121.643 120.400 0.212 0.000 2.451 156 K HA 0.331 4.651 4.320 -0.001 0.000 0.280 156 K C -0.103 176.527 176.600 0.051 0.000 1.020 156 K CA -0.371 56.026 56.287 0.184 0.000 1.008 156 K CB 0.139 32.693 32.500 0.090 0.000 0.917 156 K HN 0.687 nan 8.250 nan 0.000 0.478 157 S N 2.064 117.779 115.700 0.026 0.000 2.541 157 S HA 0.553 5.023 4.470 -0.001 0.000 0.283 157 S C 0.989 175.593 174.600 0.008 0.000 1.196 157 S CA -0.310 57.889 58.200 -0.001 0.000 1.062 157 S CB 1.338 64.531 63.200 -0.013 0.000 1.009 157 S HN 1.083 nan 8.310 nan 0.000 0.502 158 G N 2.390 111.189 108.800 -0.001 0.000 2.698 158 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.337 158 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.337 158 G C 0.478 175.383 174.900 0.007 0.000 1.196 158 G CA 0.586 45.687 45.100 0.002 0.000 0.965 158 G HN 1.522 nan 8.290 nan 0.000 0.550 159 S N 1.102 116.813 115.700 0.018 0.000 2.825 159 S HA 0.589 5.059 4.470 -0.001 0.000 0.242 159 S C -0.172 174.455 174.600 0.045 0.000 0.980 159 S CA 0.781 58.996 58.200 0.025 0.000 1.107 159 S CB 0.376 63.586 63.200 0.016 0.000 1.172 159 S HN 1.442 nan 8.310 nan 0.000 0.483 160 T N -1.059 113.535 114.554 0.066 0.000 2.821 160 T HA 0.609 4.959 4.350 -0.001 0.000 0.306 160 T C -1.741 173.061 174.700 0.170 0.000 1.313 160 T CA -0.640 61.521 62.100 0.102 0.000 1.012 160 T CB 1.696 70.606 68.868 0.069 0.000 1.298 160 T HN 0.054 nan 8.240 nan 0.000 0.502 161 Y N 2.256 122.584 120.300 0.046 0.000 2.322 161 Y HA 0.524 5.074 4.550 -0.001 0.000 0.324 161 Y C -2.633 173.300 175.900 0.054 0.000 1.027 161 Y CA -1.785 56.353 58.100 0.062 0.000 1.179 161 Y CB 2.033 40.552 38.460 0.098 0.000 1.136 161 Y HN 0.551 nan 8.280 nan 0.000 0.449 162 P HA 0.168 nan 4.420 nan 0.000 0.276 162 P C -0.804 176.546 177.300 0.083 0.000 1.261 162 P CA -0.331 62.798 63.100 0.047 0.000 0.800 162 P CB 1.700 33.396 31.700 -0.007 0.000 1.066 163 V N 2.239 122.196 119.914 0.073 0.000 2.381 163 V HA -0.030 4.090 4.120 -0.001 0.000 0.257 163 V C 0.774 176.902 176.094 0.055 0.000 1.057 163 V CA -0.089 62.257 62.300 0.076 0.000 1.013 163 V CB -0.577 31.276 31.823 0.050 0.000 1.069 163 V HN 0.328 nan 8.190 nan 0.000 0.484 164 L N 5.245 126.514 121.223 0.077 0.000 2.453 164 L HA 0.229 4.568 4.340 -0.001 0.000 0.272 164 L C 0.446 177.364 176.870 0.080 0.000 1.182 164 L CA 0.572 55.475 54.840 0.105 0.000 0.858 164 L CB 0.021 42.198 42.059 0.197 0.000 1.120 164 L HN 0.777 nan 8.230 nan 0.000 0.474 165 N N 2.258 120.989 118.700 0.051 0.000 2.685 165 N HA 0.442 5.182 4.740 -0.001 0.000 0.252 165 N C -1.111 174.389 175.510 -0.017 0.000 1.261 165 N CA -0.448 52.609 53.050 0.012 0.000 0.768 165 N CB 0.848 39.333 38.487 -0.004 0.000 1.304 165 N HN 0.300 nan 8.380 nan 0.000 0.536 166 V N -0.743 119.160 119.914 -0.018 0.000 3.096 166 V HA 0.861 4.980 4.120 -0.001 0.000 0.319 166 V C 0.091 176.165 176.094 -0.033 0.000 1.103 166 V CA -0.479 61.777 62.300 -0.073 0.000 1.016 166 V CB 1.580 33.289 31.823 -0.190 0.000 1.090 166 V HN 0.369 nan 8.190 nan 0.000 0.449 167 T N 2.065 116.591 114.554 -0.046 0.000 2.900 167 T HA 0.723 5.072 4.350 -0.001 0.000 0.303 167 T C -1.318 173.342 174.700 -0.068 0.000 1.142 167 T CA -0.440 61.635 62.100 -0.043 0.000 1.007 167 T CB 1.537 70.369 68.868 -0.061 0.000 1.156 167 T HN 1.131 nan 8.240 nan 0.000 0.490 168 M N 5.834 125.397 119.600 -0.062 0.000 2.213 168 M HA 0.450 4.930 4.480 -0.001 0.000 0.243 168 M C -2.753 173.514 176.300 -0.056 0.000 0.979 168 M CA -1.760 53.477 55.300 -0.106 0.000 1.037 168 M CB 1.884 34.416 32.600 -0.113 0.000 2.200 168 M HN 0.272 nan 8.290 nan 0.000 0.465 169 P HA 0.191 nan 4.420 nan 0.000 0.272 169 P C -0.918 176.342 177.300 -0.066 0.000 1.230 169 P CA -0.098 62.966 63.100 -0.060 0.000 0.788 169 P CB 0.617 32.275 31.700 -0.071 0.000 0.949 170 N N 1.640 120.294 118.700 -0.078 0.000 2.955 170 N HA 0.119 4.859 4.740 -0.001 0.000 0.242 170 N C 0.132 175.546 175.510 -0.159 0.000 1.123 170 N CA -0.170 52.796 53.050 -0.140 0.000 0.949 170 N CB -1.123 37.289 38.487 -0.125 0.000 1.214 170 N HN 0.249 nan 8.380 nan 0.000 0.504 171 N N 0.314 118.918 118.700 -0.161 0.000 2.398 171 N HA 0.011 4.750 4.740 -0.001 0.000 0.188 171 N C -0.205 175.190 175.510 -0.191 0.000 1.122 171 N CA -0.018 52.947 53.050 -0.142 0.000 0.866 171 N CB 0.472 38.896 38.487 -0.105 0.000 0.970 171 N HN 0.483 nan 8.380 nan 0.000 0.462 172 D N -0.179 120.030 120.400 -0.319 0.000 2.433 172 D HA 0.021 4.661 4.640 -0.001 0.000 0.255 172 D C 0.683 176.714 176.300 -0.448 0.000 1.226 172 D CA -0.003 53.708 54.000 -0.482 0.000 1.015 172 D CB 0.747 40.966 40.800 -0.968 0.000 1.091 172 D HN -0.023 nan 8.370 nan 0.000 0.527 173 N N -1.041 117.376 118.700 -0.473 0.000 2.412 173 N HA 0.017 4.756 4.740 -0.001 0.000 0.184 173 N C -0.629 174.815 175.510 -0.111 0.000 1.101 173 N CA 0.318 53.261 53.050 -0.179 0.000 0.881 173 N CB 0.079 38.589 38.487 0.038 0.000 0.969 173 N HN 0.254 nan 8.380 nan 0.000 0.459 174 F N -2.182 117.752 119.950 -0.026 0.000 2.640 174 F HA 0.580 5.107 4.527 -0.001 0.000 0.324 174 F C -0.414 175.366 175.800 -0.035 0.000 1.077 174 F CA -1.672 56.317 58.000 -0.017 0.000 0.965 174 F CB 0.174 39.174 39.000 0.001 0.000 1.351 174 F HN -0.331 nan 8.300 nan 0.000 0.487 175 D N 1.200 121.746 120.400 0.244 0.000 2.382 175 D HA 0.271 4.910 4.640 -0.001 0.000 0.245 175 D C -0.714 175.729 176.300 0.238 0.000 1.120 175 D CA 0.020 54.120 54.000 0.167 0.000 0.890 175 D CB 1.114 42.003 40.800 0.149 0.000 1.201 175 D HN 0.473 nan 8.370 nan 0.000 0.433 176 K N 1.360 121.824 120.400 0.107 0.000 2.292 176 K HA 0.398 4.718 4.320 -0.001 0.000 0.257 176 K C -0.724 175.950 176.600 0.124 0.000 0.940 176 K CA -0.880 55.415 56.287 0.013 0.000 0.811 176 K CB 2.227 34.486 32.500 -0.402 0.000 1.120 176 K HN 0.222 nan 8.250 nan 0.000 0.428 177 L N 4.993 126.338 121.223 0.204 0.000 2.265 177 L HA 0.392 4.731 4.340 -0.001 0.000 0.289 177 L C -1.519 175.565 176.870 0.358 0.000 1.033 177 L CA -0.453 54.577 54.840 0.318 0.000 0.814 177 L CB 0.144 42.370 42.059 0.279 0.000 1.203 177 L HN 0.635 nan 8.230 nan 0.000 0.423 178 Y N 5.124 125.728 120.300 0.505 0.000 2.330 178 Y HA 0.413 4.963 4.550 -0.001 0.000 0.336 178 Y C 0.490 176.720 175.900 0.549 0.000 1.036 178 Y CA -0.787 57.646 58.100 0.554 0.000 1.125 178 Y CB 1.706 40.467 38.460 0.503 0.000 1.194 178 Y HN 0.345 nan 8.280 nan 0.000 0.469 179 I N 4.771 125.723 120.570 0.636 0.000 2.336 179 I HA 0.214 4.383 4.170 -0.001 0.000 0.292 179 I C -0.330 176.026 176.117 0.398 0.000 0.991 179 I CA -0.937 60.583 61.300 0.367 0.000 1.227 179 I CB 0.290 38.420 38.000 0.216 0.000 1.366 179 I HN 0.784 nan 8.210 nan 0.000 0.466 180 W N 4.894 126.301 121.300 0.179 0.000 3.274 180 W HA 0.858 5.517 4.660 -0.001 0.000 0.353 180 W C -0.674 175.897 176.519 0.088 0.000 1.147 180 W CA -1.176 56.230 57.345 0.102 0.000 1.054 180 W CB 1.217 30.724 29.460 0.080 0.000 1.510 180 W HN 0.628 nan 8.180 nan 0.000 0.602 181 G N 0.035 109.112 108.800 0.461 0.000 2.548 181 G HA2 0.562 4.521 3.960 -0.001 0.000 0.301 181 G HA3 0.562 4.521 3.960 -0.001 0.000 0.301 181 G C -2.544 172.526 174.900 0.282 0.000 1.349 181 G CA -0.982 44.275 45.100 0.261 0.000 0.792 181 G HN 0.752 nan 8.290 nan 0.000 0.481 182 I N -0.317 120.330 120.570 0.128 0.000 2.769 182 I HA 0.523 4.693 4.170 -0.001 0.000 0.298 182 I C -0.856 175.151 176.117 -0.184 0.000 1.128 182 I CA -1.052 60.229 61.300 -0.032 0.000 1.031 182 I CB 2.324 40.310 38.000 -0.023 0.000 1.235 182 I HN 0.704 nan 8.210 nan 0.000 0.423 183 H N 6.390 125.262 119.070 -0.330 0.000 2.489 183 H HA 0.370 4.926 4.556 -0.001 0.000 0.322 183 H C -1.298 173.877 175.328 -0.254 0.000 1.091 183 H CA -0.516 55.363 56.048 -0.282 0.000 1.291 183 H CB 0.875 30.547 29.762 -0.151 0.000 1.436 183 H HN 0.562 nan 8.280 nan 0.000 0.480 184 H N 6.212 125.138 119.070 -0.239 0.000 2.581 184 H HA 0.235 4.791 4.556 -0.001 0.000 0.308 184 H C -2.320 172.797 175.328 -0.353 0.000 1.040 184 H CA -1.927 54.020 56.048 -0.169 0.000 1.231 184 H CB 1.426 31.145 29.762 -0.072 0.000 1.396 184 H HN 0.514 nan 8.280 nan 0.000 0.467 185 P HA -0.006 nan 4.420 nan 0.000 0.274 185 P C 0.811 178.154 177.300 0.072 0.000 1.246 185 P CA -0.149 62.975 63.100 0.040 0.000 0.795 185 P CB 0.994 32.837 31.700 0.238 0.000 1.006 186 S N -1.212 114.547 115.700 0.098 0.000 2.483 186 S HA 0.082 4.552 4.470 -0.001 0.000 0.221 186 S C 0.682 175.334 174.600 0.086 0.000 1.030 186 S CA 0.492 58.744 58.200 0.087 0.000 0.925 186 S CB -0.765 62.492 63.200 0.095 0.000 0.795 186 S HN 0.602 nan 8.310 nan 0.000 0.511 187 T N -1.141 113.471 114.554 0.096 0.000 2.916 187 T HA 0.489 4.838 4.350 -0.001 0.000 0.292 187 T C 0.348 175.096 174.700 0.081 0.000 1.055 187 T CA -0.866 61.283 62.100 0.081 0.000 1.009 187 T CB 1.433 70.347 68.868 0.077 0.000 1.118 187 T HN -0.077 nan 8.240 nan 0.000 0.497 188 N N 0.364 119.104 118.700 0.066 0.000 2.166 188 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 188 N C 1.686 177.231 175.510 0.058 0.000 1.019 188 N CA 1.322 54.410 53.050 0.063 0.000 0.856 188 N CB -0.245 38.272 38.487 0.050 0.000 0.993 188 N HN 0.606 nan 8.380 nan 0.000 0.426 189 Q N 0.907 120.738 119.800 0.050 0.000 2.135 189 Q HA -0.100 4.239 4.340 -0.001 0.000 0.204 189 Q C 1.848 177.870 176.000 0.037 0.000 0.981 189 Q CA 1.095 56.922 55.803 0.039 0.000 0.856 189 Q CB -0.205 28.555 28.738 0.037 0.000 0.902 189 Q HN 0.481 nan 8.270 nan 0.000 0.425 190 E N -0.188 120.048 120.200 0.060 0.000 2.072 190 E HA -0.270 4.079 4.350 -0.001 0.000 0.191 190 E C 1.912 178.542 176.600 0.049 0.000 0.985 190 E CA 1.037 57.478 56.400 0.069 0.000 0.801 190 E CB 0.111 29.890 29.700 0.130 0.000 0.750 190 E HN 0.266 nan 8.360 nan 0.000 0.452 191 Q N 0.573 120.434 119.800 0.101 0.000 2.014 191 Q HA -0.186 4.153 4.340 -0.001 0.000 0.207 191 Q C 2.140 178.171 176.000 0.053 0.000 0.993 191 Q CA 3.382 59.272 55.803 0.146 0.000 0.850 191 Q CB -0.924 27.907 28.738 0.155 0.000 0.916 191 Q HN 0.392 nan 8.270 nan 0.000 0.417 192 T N -2.195 112.380 114.554 0.035 0.000 2.821 192 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 192 T C 2.090 176.769 174.700 -0.034 0.000 1.046 192 T CA 1.455 63.563 62.100 0.014 0.000 1.139 192 T CB -0.885 67.997 68.868 0.023 0.000 0.871 192 T HN 0.279 nan 8.240 nan 0.000 0.454 193 S N 1.066 116.735 115.700 -0.052 0.000 2.353 193 S HA -0.033 4.436 4.470 -0.001 0.000 0.222 193 S C 1.988 176.487 174.600 -0.168 0.000 1.035 193 S CA 1.329 59.480 58.200 -0.082 0.000 1.025 193 S CB -0.595 62.566 63.200 -0.065 0.000 0.902 193 S HN 0.561 nan 8.310 nan 0.000 0.440 194 L N -1.140 119.887 121.223 -0.326 0.000 2.068 194 L HA 0.045 4.384 4.340 -0.001 0.000 0.204 194 L C 1.587 178.116 176.870 -0.570 0.000 1.076 194 L CA 1.097 55.565 54.840 -0.620 0.000 0.753 194 L CB -0.383 40.931 42.059 -1.241 0.000 0.910 194 L HN 0.396 nan 8.230 nan 0.000 0.439 195 Y N -2.178 118.051 120.300 -0.118 0.000 2.531 195 Y HA 0.294 4.843 4.550 -0.001 0.000 0.249 195 Y C 1.484 177.288 175.900 -0.159 0.000 1.168 195 Y CA -0.565 57.346 58.100 -0.314 0.000 1.226 195 Y CB 0.050 38.251 38.460 -0.433 0.000 1.177 195 Y HN -0.198 nan 8.280 nan 0.000 0.527 196 V N -1.717 118.212 119.914 0.024 0.000 0.565 196 V HA -0.473 3.647 4.120 -0.001 0.000 0.092 196 V C 1.035 177.161 176.094 0.053 0.000 1.978 196 V CA 2.146 64.475 62.300 0.048 0.000 3.460 196 V CB -1.056 30.821 31.823 0.090 0.000 0.751 196 V HN 0.468 nan 8.190 nan 0.000 0.781 197 Q N 0.555 120.390 119.800 0.060 0.000 2.474 197 Q HA 0.515 4.855 4.340 -0.001 0.000 0.256 197 Q C 1.299 177.332 176.000 0.054 0.000 1.048 197 Q CA 0.598 56.432 55.803 0.052 0.000 0.922 197 Q CB 0.498 29.262 28.738 0.044 0.000 1.288 197 Q HN 0.807 nan 8.270 nan 0.000 0.484 198 A N 1.277 124.125 122.820 0.047 0.000 2.066 198 A HA 0.024 4.344 4.320 -0.001 0.000 0.218 198 A C 0.259 177.876 177.584 0.054 0.000 1.157 198 A CA 0.564 52.631 52.037 0.050 0.000 0.670 198 A CB 0.348 19.372 19.000 0.040 0.000 0.804 198 A HN 0.543 nan 8.150 nan 0.000 0.453 199 S N -0.830 114.895 115.700 0.042 0.000 2.736 199 S HA 0.561 5.030 4.470 -0.001 0.000 0.285 199 S C 0.219 174.824 174.600 0.007 0.000 1.163 199 S CA -0.449 57.770 58.200 0.033 0.000 1.025 199 S CB 1.498 64.713 63.200 0.027 0.000 1.030 199 S HN 0.596 nan 8.310 nan 0.000 0.486 200 G N 1.344 110.133 108.800 -0.018 0.000 2.588 200 G HA2 0.690 4.650 3.960 -0.001 0.000 0.278 200 G HA3 0.690 4.650 3.960 -0.001 0.000 0.278 200 G C -0.407 174.457 174.900 -0.060 0.000 1.307 200 G CA -0.585 44.463 45.100 -0.087 0.000 1.016 200 G HN 0.698 nan 8.290 nan 0.000 0.503 201 R N -1.633 118.819 120.500 -0.079 0.000 2.633 201 R HA 0.412 4.751 4.340 -0.001 0.000 0.256 201 R C -2.267 173.983 176.300 -0.083 0.000 1.131 201 R CA -0.462 55.602 56.100 -0.060 0.000 0.994 201 R CB 1.703 31.982 30.300 -0.036 0.000 1.261 201 R HN 0.439 nan 8.270 nan 0.000 0.446 202 V N 3.036 122.891 119.914 -0.099 0.000 2.531 202 V HA 0.517 4.636 4.120 -0.001 0.000 0.301 202 V C -0.573 175.405 176.094 -0.192 0.000 1.034 202 V CA -0.556 61.651 62.300 -0.156 0.000 0.865 202 V CB 2.188 33.919 31.823 -0.153 0.000 0.995 202 V HN 0.805 nan 8.190 nan 0.000 0.424 203 T N 4.333 118.755 114.554 -0.220 0.000 2.809 203 T HA 0.602 4.952 4.350 -0.001 0.000 0.284 203 T C -0.582 173.929 174.700 -0.315 0.000 0.992 203 T CA -0.377 61.596 62.100 -0.213 0.000 0.957 203 T CB 1.606 70.398 68.868 -0.127 0.000 0.942 203 T HN 0.328 nan 8.240 nan 0.000 0.439 204 V N 3.830 123.513 119.914 -0.385 0.000 2.448 204 V HA 0.737 4.857 4.120 -0.001 0.000 0.295 204 V C -0.265 175.709 176.094 -0.201 0.000 1.025 204 V CA -0.636 61.403 62.300 -0.435 0.000 0.859 204 V CB 1.788 33.103 31.823 -0.848 0.000 0.988 204 V HN 1.067 nan 8.190 nan 0.000 0.431 205 S N 2.439 118.049 115.700 -0.150 0.000 2.595 205 S HA 0.898 5.368 4.470 -0.001 0.000 0.281 205 S C -0.299 174.266 174.600 -0.057 0.000 1.117 205 S CA -0.731 57.421 58.200 -0.080 0.000 0.873 205 S CB 2.304 65.460 63.200 -0.073 0.000 1.108 205 S HN 0.870 nan 8.310 nan 0.000 0.477 206 T N -1.373 113.166 114.554 -0.026 0.000 2.676 206 T HA 0.542 4.892 4.350 -0.001 0.000 0.269 206 T C 0.660 175.353 174.700 -0.012 0.000 0.952 206 T CA -1.050 61.043 62.100 -0.012 0.000 1.040 206 T CB 1.052 69.931 68.868 0.019 0.000 1.352 206 T HN 0.453 nan 8.240 nan 0.000 0.554 207 R N -0.244 120.253 120.500 -0.007 0.000 2.115 207 R HA 0.142 4.481 4.340 -0.001 0.000 0.226 207 R C 2.495 178.794 176.300 -0.002 0.000 1.100 207 R CA 0.856 56.952 56.100 -0.008 0.000 0.980 207 R CB -0.101 30.195 30.300 -0.007 0.000 0.875 207 R HN 0.512 nan 8.270 nan 0.000 0.445 208 R N 0.014 120.517 120.500 0.006 0.000 2.276 208 R HA 0.052 4.391 4.340 -0.001 0.000 0.196 208 R C 0.448 176.752 176.300 0.008 0.000 0.961 208 R CA 0.644 56.750 56.100 0.011 0.000 1.024 208 R CB 0.431 30.744 30.300 0.022 0.000 0.940 208 R HN 0.128 nan 8.270 nan 0.000 0.480 209 S N -0.429 115.272 115.700 0.002 0.000 2.636 209 S HA 0.367 4.837 4.470 -0.001 0.000 0.268 209 S C -1.616 172.976 174.600 -0.014 0.000 1.159 209 S CA -1.200 56.998 58.200 -0.004 0.000 0.815 209 S CB 1.919 65.118 63.200 -0.001 0.000 1.130 209 S HN 0.161 nan 8.310 nan 0.000 0.471 210 Q N -0.257 119.531 119.800 -0.020 0.000 2.482 210 Q HA 0.698 5.038 4.340 -0.001 0.000 0.286 210 Q C -2.095 173.889 176.000 -0.026 0.000 1.007 210 Q CA -1.070 54.714 55.803 -0.032 0.000 0.801 210 Q CB 1.833 30.549 28.738 -0.036 0.000 1.455 210 Q HN 0.812 nan 8.270 nan 0.000 0.398 211 Q N 0.413 120.195 119.800 -0.031 0.000 2.295 211 Q HA 0.594 4.933 4.340 -0.001 0.000 0.268 211 Q C -1.378 174.591 176.000 -0.051 0.000 1.010 211 Q CA -0.855 54.937 55.803 -0.019 0.000 0.856 211 Q CB 2.316 31.073 28.738 0.030 0.000 1.349 211 Q HN 0.635 nan 8.270 nan 0.000 0.412 212 T N 3.012 117.531 114.554 -0.058 0.000 2.812 212 T HA 0.616 4.965 4.350 -0.001 0.000 0.282 212 T C -0.667 173.989 174.700 -0.073 0.000 0.990 212 T CA -0.392 61.664 62.100 -0.073 0.000 0.960 212 T CB 0.613 69.447 68.868 -0.056 0.000 0.948 212 T HN 0.430 nan 8.240 nan 0.000 0.438 213 I N 4.030 124.547 120.570 -0.088 0.000 2.474 213 I HA 0.539 4.709 4.170 -0.001 0.000 0.294 213 I C -0.100 175.998 176.117 -0.030 0.000 1.005 213 I CA -0.957 60.294 61.300 -0.083 0.000 1.113 213 I CB 1.675 39.547 38.000 -0.213 0.000 1.289 213 I HN 0.592 nan 8.210 nan 0.000 0.436 214 I N 4.664 125.243 120.570 0.014 0.000 2.493 214 I HA 0.703 4.872 4.170 -0.001 0.000 0.298 214 I C -2.514 173.659 176.117 0.093 0.000 0.998 214 I CA -2.033 59.283 61.300 0.026 0.000 1.137 214 I CB 1.743 39.757 38.000 0.023 0.000 1.310 214 I HN 0.306 nan 8.210 nan 0.000 0.445 215 P HA 0.207 nan 4.420 nan 0.000 0.274 215 P C -1.343 176.133 177.300 0.293 0.000 1.260 215 P CA -0.408 62.826 63.100 0.224 0.000 0.793 215 P CB 0.480 32.217 31.700 0.062 0.000 1.048 216 N N -0.357 118.607 118.700 0.440 0.000 2.533 216 N HA 0.389 5.128 4.740 -0.001 0.000 0.289 216 N C -0.801 174.764 175.510 0.091 0.000 1.103 216 N CA -0.481 52.633 53.050 0.107 0.000 0.877 216 N CB 1.020 39.446 38.487 -0.102 0.000 1.419 216 N HN 0.268 nan 8.380 nan 0.000 0.517 217 I N 1.992 122.612 120.570 0.083 0.000 2.416 217 I HA 0.626 4.796 4.170 -0.001 0.000 0.288 217 I C 0.981 177.125 176.117 0.046 0.000 1.051 217 I CA 0.140 61.487 61.300 0.078 0.000 1.375 217 I CB 0.806 38.856 38.000 0.083 0.000 1.407 217 I HN 0.633 nan 8.210 nan 0.000 0.516 218 G N 3.124 111.950 108.800 0.043 0.000 2.338 218 G HA2 0.271 4.230 3.960 -0.001 0.000 0.295 218 G HA3 0.271 4.230 3.960 -0.001 0.000 0.295 218 G C -1.544 173.379 174.900 0.039 0.000 1.461 218 G CA -0.743 44.377 45.100 0.032 0.000 0.817 218 G HN 0.391 nan 8.290 nan 0.000 0.556 219 S N 0.191 115.917 115.700 0.042 0.000 2.489 219 S HA 0.653 5.123 4.470 -0.001 0.000 0.277 219 S C 0.446 175.073 174.600 0.045 0.000 1.230 219 S CA -0.416 57.818 58.200 0.057 0.000 1.053 219 S CB 1.267 64.508 63.200 0.068 0.000 0.955 219 S HN 0.584 nan 8.310 nan 0.000 0.488 220 R N 2.034 122.566 120.500 0.053 0.000 2.797 220 R HA 0.599 4.939 4.340 -0.001 0.000 0.251 220 R C -2.689 173.657 176.300 0.077 0.000 1.107 220 R CA -1.937 54.187 56.100 0.041 0.000 1.084 220 R CB -0.146 30.168 30.300 0.023 0.000 1.205 220 R HN 0.327 nan 8.270 nan 0.000 0.515 221 P HA -0.015 nan 4.420 nan 0.000 0.275 221 P C -0.798 176.601 177.300 0.165 0.000 1.228 221 P CA -0.278 62.891 63.100 0.115 0.000 0.786 221 P CB 0.427 32.170 31.700 0.072 0.000 0.927 222 W N 4.441 125.731 121.300 -0.017 0.000 2.613 222 W HA 0.101 4.760 4.660 -0.001 0.000 0.342 222 W C -1.364 175.138 176.519 -0.028 0.000 1.416 222 W CA 0.732 58.065 57.345 -0.020 0.000 1.335 222 W CB 0.202 29.652 29.460 -0.016 0.000 1.396 222 W HN 0.059 nan 8.180 nan 0.000 0.572 223 V N 8.202 128.027 119.914 -0.149 0.000 2.482 223 V HA 0.247 4.366 4.120 -0.001 0.000 0.295 223 V C 0.516 176.431 176.094 -0.299 0.000 1.026 223 V CA -0.948 61.269 62.300 -0.138 0.000 0.856 223 V CB 1.583 33.350 31.823 -0.094 0.000 1.001 223 V HN 0.595 nan 8.190 nan 0.000 0.424 224 R N 3.773 124.132 120.500 -0.236 0.000 3.322 224 R HA -0.238 4.102 4.340 -0.001 0.000 0.253 224 R C 1.266 177.289 176.300 -0.463 0.000 0.987 224 R CA 0.802 56.751 56.100 -0.252 0.000 0.666 224 R CB -1.356 28.837 30.300 -0.178 0.000 1.072 224 R HN 1.589 nan 8.270 nan 0.000 0.447 225 G N -1.066 107.191 108.800 -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 0.154 174.153 174.900 -1.501 0.000 0.980 225 G CA 0.493 44.802 45.100 -1.319 0.000 0.632 225 G HN 0.301 nan 8.290 nan 0.000 0.533 226 L N 0.287 120.906 121.223 -1.006 0.000 2.334 226 L HA 0.710 5.050 4.340 -0.001 0.000 0.276 226 L C 1.194 177.832 176.870 -0.387 0.000 1.014 226 L CA -0.052 54.419 54.840 -0.615 0.000 0.815 226 L CB 2.032 43.772 42.059 -0.533 0.000 1.268 226 L HN 0.087 nan 8.230 nan 0.000 0.428 227 S N -0.016 115.589 115.700 -0.158 0.000 2.554 227 S HA 0.247 4.717 4.470 -0.001 0.000 0.226 227 S C 0.288 174.909 174.600 0.034 0.000 0.980 227 S CA -0.342 57.866 58.200 0.013 0.000 0.939 227 S CB 0.190 63.465 63.200 0.125 0.000 0.832 227 S HN 0.639 nan 8.310 nan 0.000 0.486 228 S N 1.025 116.748 115.700 0.037 0.000 2.681 228 S HA 0.782 5.251 4.470 -0.001 0.000 0.299 228 S C -0.511 174.195 174.600 0.176 0.000 1.113 228 S CA -0.765 57.497 58.200 0.102 0.000 1.013 228 S CB 1.466 64.772 63.200 0.176 0.000 1.076 228 S HN 0.343 nan 8.310 nan 0.000 0.534 229 R N 0.498 121.107 120.500 0.182 0.000 2.836 229 R HA 0.650 4.990 4.340 -0.001 0.000 0.269 229 R C -1.014 175.409 176.300 0.204 0.000 1.010 229 R CA -0.677 55.569 56.100 0.244 0.000 0.930 229 R CB 1.074 31.484 30.300 0.184 0.000 1.218 229 R HN 0.746 nan 8.270 nan 0.000 0.473 230 I N -1.703 118.982 120.570 0.190 0.000 2.530 230 I HA 0.650 4.820 4.170 -0.001 0.000 0.297 230 I C -0.751 175.426 176.117 0.100 0.000 1.011 230 I CA -0.656 60.674 61.300 0.050 0.000 1.107 230 I CB 2.566 40.533 38.000 -0.054 0.000 1.285 230 I HN 0.269 nan 8.210 nan 0.000 0.436 231 S N 6.111 121.850 115.700 0.064 0.000 2.489 231 S HA 0.607 5.077 4.470 -0.001 0.000 0.291 231 S C -0.161 174.347 174.600 -0.153 0.000 1.151 231 S CA -0.627 57.589 58.200 0.027 0.000 1.082 231 S CB 1.479 64.789 63.200 0.184 0.000 1.019 231 S HN 0.383 nan 8.310 nan 0.000 0.492 232 I N 2.880 123.245 120.570 -0.342 0.000 2.428 232 I HA 0.441 4.610 4.170 -0.001 0.000 0.296 232 I C -0.630 174.991 176.117 -0.826 0.000 0.985 232 I CA -0.468 60.574 61.300 -0.430 0.000 1.260 232 I CB 0.569 38.377 38.000 -0.321 0.000 1.389 232 I HN 0.635 nan 8.210 nan 0.000 0.484 233 Y N 4.346 124.270 120.300 -0.627 0.000 2.609 233 Y HA 0.565 5.114 4.550 -0.001 0.000 0.342 233 Y C -0.362 175.106 175.900 -0.719 0.000 1.058 233 Y CA -0.734 56.842 58.100 -0.872 0.000 1.055 233 Y CB 2.096 39.505 38.460 -1.752 0.000 1.292 233 Y HN 0.532 nan 8.280 nan 0.000 0.476 234 W N -0.021 121.080 121.300 -0.333 0.000 3.032 234 W HA 0.765 5.425 4.660 -0.001 0.000 0.335 234 W C -2.000 174.628 176.519 0.182 0.000 1.154 234 W CA -1.117 56.183 57.345 -0.075 0.000 1.204 234 W CB 1.435 30.860 29.460 -0.059 0.000 1.416 234 W HN 0.424 nan 8.180 nan 0.000 0.521 235 T N 3.720 118.589 114.554 0.525 0.000 2.879 235 T HA 0.465 4.814 4.350 -0.001 0.000 0.290 235 T C -0.329 174.683 174.700 0.519 0.000 0.993 235 T CA -0.486 61.866 62.100 0.420 0.000 0.975 235 T CB 1.667 70.827 68.868 0.486 0.000 0.981 235 T HN 0.296 nan 8.240 nan 0.000 0.439 236 I N 2.984 123.818 120.570 0.440 0.000 2.353 236 I HA 0.431 4.601 4.170 -0.001 0.000 0.293 236 I C -0.361 175.933 176.117 0.296 0.000 0.992 236 I CA -0.855 60.683 61.300 0.395 0.000 1.268 236 I CB 1.476 39.699 38.000 0.371 0.000 1.387 236 I HN 0.253 nan 8.210 nan 0.000 0.478 237 V N 6.947 127.032 119.914 0.286 0.000 2.357 237 V HA 0.301 4.420 4.120 -0.001 0.000 0.284 237 V C 0.231 176.395 176.094 0.116 0.000 1.018 237 V CA -1.018 61.404 62.300 0.203 0.000 0.841 237 V CB 1.231 33.219 31.823 0.276 0.000 0.991 237 V HN 0.576 nan 8.190 nan 0.000 0.437 238 K N 4.876 125.325 120.400 0.080 0.000 2.180 238 K HA 0.345 4.664 4.320 -0.001 0.000 0.251 238 K C -2.537 174.058 176.600 -0.008 0.000 1.014 238 K CA -2.066 54.248 56.287 0.045 0.000 0.913 238 K CB 0.328 32.854 32.500 0.044 0.000 1.008 238 K HN 0.313 nan 8.250 nan 0.000 0.490 239 P HA 0.057 nan 4.420 nan 0.000 0.271 239 P C 0.609 177.871 177.300 -0.064 0.000 1.216 239 P CA 0.498 63.542 63.100 -0.093 0.000 0.771 239 P CB 0.483 32.124 31.700 -0.097 0.000 0.864 240 G N 1.351 110.103 108.800 -0.081 0.000 2.225 240 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.254 240 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.254 240 G C 0.368 175.242 174.900 -0.043 0.000 0.988 240 G CA 0.140 45.205 45.100 -0.058 0.000 0.625 240 G HN 0.577 nan 8.290 nan 0.000 0.527 241 D N -0.274 120.106 120.400 -0.033 0.000 2.478 241 D HA 0.636 5.275 4.640 -0.001 0.000 0.269 241 D C 0.457 176.745 176.300 -0.020 0.000 1.232 241 D CA 0.126 54.116 54.000 -0.016 0.000 1.059 241 D CB 1.532 42.336 40.800 0.007 0.000 1.104 241 D HN 0.408 nan 8.370 nan 0.000 0.566 242 V N 1.182 121.086 119.914 -0.015 0.000 2.789 242 V HA 0.378 4.497 4.120 -0.001 0.000 0.311 242 V C -0.502 175.576 176.094 -0.027 0.000 1.073 242 V CA -0.986 61.298 62.300 -0.027 0.000 0.921 242 V CB 1.835 33.637 31.823 -0.036 0.000 1.009 242 V HN 0.394 nan 8.190 nan 0.000 0.426 243 L N 4.181 125.375 121.223 -0.048 0.000 2.295 243 L HA 0.764 5.103 4.340 -0.001 0.000 0.285 243 L C -0.620 176.197 176.870 -0.089 0.000 1.035 243 L CA 0.086 54.866 54.840 -0.100 0.000 0.806 243 L CB 1.617 43.525 42.059 -0.253 0.000 1.214 243 L HN 0.491 nan 8.230 nan 0.000 0.426 244 V N 6.890 126.746 119.914 -0.098 0.000 2.407 244 V HA 0.461 4.581 4.120 -0.001 0.000 0.291 244 V C -0.138 175.881 176.094 -0.125 0.000 1.018 244 V CA -0.394 61.856 62.300 -0.084 0.000 0.842 244 V CB 1.614 33.396 31.823 -0.069 0.000 0.996 244 V HN 0.603 nan 8.190 nan 0.000 0.426 245 I N 5.466 125.975 120.570 -0.101 0.000 2.339 245 I HA 0.469 4.638 4.170 -0.001 0.000 0.290 245 I C -0.127 175.952 176.117 -0.064 0.000 0.994 245 I CA -0.210 61.000 61.300 -0.151 0.000 1.191 245 I CB 1.371 39.304 38.000 -0.112 0.000 1.343 245 I HN 0.542 nan 8.210 nan 0.000 0.458 246 N N 4.884 123.522 118.700 -0.103 0.000 2.296 246 N HA 0.486 5.225 4.740 -0.001 0.000 0.294 246 N C -1.663 173.814 175.510 -0.055 0.000 1.033 246 N CA -0.064 52.959 53.050 -0.046 0.000 0.839 246 N CB 2.289 40.745 38.487 -0.052 0.000 1.395 246 N HN 0.622 nan 8.380 nan 0.000 0.479 247 S N 1.967 117.670 115.700 0.006 0.000 2.537 247 S HA 0.333 4.802 4.470 -0.001 0.000 0.271 247 S C -0.431 174.228 174.600 0.099 0.000 1.148 247 S CA -0.742 57.466 58.200 0.013 0.000 0.868 247 S CB 0.697 63.892 63.200 -0.007 0.000 1.115 247 S HN 0.698 nan 8.310 nan 0.000 0.461 248 N N 1.904 120.655 118.700 0.085 0.000 2.200 248 N HA 0.364 5.104 4.740 -0.001 0.000 0.224 248 N C 0.345 175.916 175.510 0.101 0.000 1.179 248 N CA -0.154 52.995 53.050 0.166 0.000 0.877 248 N CB 1.204 39.748 38.487 0.095 0.000 1.072 248 N HN 0.866 nan 8.380 nan 0.000 0.519 249 G N 0.490 109.245 108.800 -0.074 0.000 2.361 249 G HA2 0.192 4.152 3.960 -0.001 0.000 0.299 249 G HA3 0.192 4.152 3.960 -0.001 0.000 0.299 249 G C -0.777 173.740 174.900 -0.639 0.000 1.544 249 G CA -0.663 44.081 45.100 -0.594 0.000 0.860 249 G HN 0.052 nan 8.290 nan 0.000 0.610 250 N N -1.997 115.907 118.700 -1.327 0.000 2.878 250 N HA -0.160 4.579 4.740 -0.001 0.000 0.247 250 N C 0.441 175.667 175.510 -0.474 0.000 1.021 250 N CA 1.036 53.386 53.050 -1.167 0.000 0.873 250 N CB -1.084 37.045 38.487 -0.598 0.000 1.128 250 N HN 0.692 nan 8.380 nan 0.000 0.571 251 L N 1.234 122.286 121.223 -0.284 0.000 2.416 251 L HA 0.198 4.537 4.340 -0.001 0.000 0.272 251 L C -0.019 176.789 176.870 -0.103 0.000 1.161 251 L CA 0.032 54.788 54.840 -0.141 0.000 0.845 251 L CB 0.316 42.288 42.059 -0.145 0.000 1.119 251 L HN 0.076 nan 8.230 nan 0.000 0.464 252 I N 5.033 125.569 120.570 -0.058 0.000 2.371 252 I HA 0.262 4.431 4.170 -0.001 0.000 0.282 252 I C 0.625 176.732 176.117 -0.016 0.000 1.031 252 I CA -0.342 60.940 61.300 -0.029 0.000 1.180 252 I CB 0.888 38.893 38.000 0.009 0.000 1.336 252 I HN 0.539 nan 8.210 nan 0.000 0.467 253 A N 10.070 132.785 122.820 -0.174 0.000 2.371 253 A HA 0.639 4.958 4.320 -0.001 0.000 0.257 253 A C -2.251 175.320 177.584 -0.021 0.000 1.089 253 A CA -1.036 50.843 52.037 -0.263 0.000 0.794 253 A CB -0.140 18.378 19.000 -0.804 0.000 1.029 253 A HN 0.435 nan 8.150 nan 0.000 0.488 254 P HA 0.195 nan 4.420 nan 0.000 0.275 254 P C -0.360 177.110 177.300 0.284 0.000 1.227 254 P CA -0.162 63.081 63.100 0.239 0.000 0.781 254 P CB 0.756 32.681 31.700 0.373 0.000 0.906 255 R N 1.471 122.251 120.500 0.466 0.000 2.334 255 R HA 0.410 4.750 4.340 -0.001 0.000 0.220 255 R C 1.105 177.801 176.300 0.659 0.000 0.917 255 R CA 0.027 56.465 56.100 0.563 0.000 1.073 255 R CB 0.127 30.716 30.300 0.481 0.000 1.056 255 R HN 0.744 nan 8.270 nan 0.000 0.506 256 G N 0.592 109.814 108.800 0.704 0.000 2.373 256 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.250 256 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.250 256 G C -1.876 173.117 174.900 0.154 0.000 1.304 256 G CA -0.804 44.478 45.100 0.303 0.000 0.948 256 G HN 0.191 nan 8.290 nan 0.000 0.474 257 Y N -1.185 118.797 120.300 -0.530 0.000 2.570 257 Y HA 0.856 5.405 4.550 -0.001 0.000 0.345 257 Y C -0.933 174.740 175.900 -0.379 0.000 1.014 257 Y CA -2.052 55.771 58.100 -0.462 0.000 1.063 257 Y CB 1.310 39.373 38.460 -0.661 0.000 1.272 257 Y HN 0.448 nan 8.280 nan 0.000 0.477 258 F N 1.837 121.930 119.950 0.238 0.000 2.385 258 F HA 0.466 4.992 4.527 -0.001 0.000 0.336 258 F C 0.312 176.245 175.800 0.223 0.000 1.100 258 F CA -0.722 57.404 58.000 0.210 0.000 1.116 258 F CB 1.422 40.538 39.000 0.195 0.000 1.166 258 F HN 0.339 nan 8.300 nan 0.000 0.511 259 K N 3.616 124.168 120.400 0.254 0.000 2.298 259 K HA 0.366 4.686 4.320 -0.001 0.000 0.280 259 K C -0.414 176.242 176.600 0.094 0.000 1.032 259 K CA -0.203 56.162 56.287 0.131 0.000 0.958 259 K CB 0.841 33.264 32.500 -0.128 0.000 0.978 259 K HN 0.570 nan 8.250 nan 0.000 0.472 260 M N 2.916 122.567 119.600 0.084 0.000 2.264 260 M HA 0.309 4.789 4.480 -0.001 0.000 0.352 260 M C 0.144 176.435 176.300 -0.015 0.000 1.173 260 M CA -0.234 55.091 55.300 0.042 0.000 1.075 260 M CB 1.448 34.094 32.600 0.077 0.000 1.621 260 M HN 0.414 nan 8.290 nan 0.000 0.457 261 R N 0.251 120.721 120.500 -0.050 0.000 2.902 261 R HA 0.659 4.999 4.340 -0.001 0.000 0.258 261 R C -0.879 175.392 176.300 -0.049 0.000 1.071 261 R CA -0.755 55.306 56.100 -0.065 0.000 1.024 261 R CB 2.218 32.452 30.300 -0.111 0.000 1.184 261 R HN 0.509 nan 8.270 nan 0.000 0.492 262 T N 0.579 115.109 114.554 -0.040 0.000 2.864 262 T HA 0.537 4.887 4.350 -0.001 0.000 0.299 262 T C -0.506 174.175 174.700 -0.032 0.000 1.011 262 T CA -0.599 61.485 62.100 -0.026 0.000 0.975 262 T CB 1.599 70.463 68.868 -0.007 0.000 0.962 262 T HN 0.795 nan 8.240 nan 0.000 0.448 263 G N 1.954 110.733 108.800 -0.035 0.000 2.976 263 G HA2 0.546 4.505 3.960 -0.001 0.000 0.276 263 G HA3 0.546 4.505 3.960 -0.001 0.000 0.276 263 G C -0.741 174.159 174.900 -0.000 0.000 1.207 263 G CA -0.958 44.125 45.100 -0.028 0.000 0.803 263 G HN 0.563 nan 8.290 nan 0.000 0.572 264 K N -0.106 120.309 120.400 0.025 0.000 2.699 264 K HA 0.514 4.834 4.320 -0.001 0.000 0.210 264 K C -0.094 176.607 176.600 0.169 0.000 1.076 264 K CA -0.208 56.125 56.287 0.076 0.000 1.109 264 K CB 0.804 33.344 32.500 0.068 0.000 0.862 264 K HN 0.177 nan 8.250 nan 0.000 0.470 265 S N 0.174 115.925 115.700 0.086 0.000 2.610 265 S HA 0.455 4.925 4.470 -0.001 0.000 0.273 265 S C -0.383 174.323 174.600 0.178 0.000 1.274 265 S CA -0.756 57.504 58.200 0.101 0.000 1.023 265 S CB 1.595 64.728 63.200 -0.112 0.000 0.962 265 S HN 0.316 nan 8.310 nan 0.000 0.523 266 S N 0.121 115.937 115.700 0.192 0.000 2.688 266 S HA 0.705 5.175 4.470 -0.001 0.000 0.275 266 S C -1.499 173.154 174.600 0.089 0.000 1.175 266 S CA -0.714 57.567 58.200 0.135 0.000 0.818 266 S CB 1.067 64.351 63.200 0.139 0.000 1.157 266 S HN 0.678 nan 8.310 nan 0.000 0.482 267 I N 1.852 122.425 120.570 0.005 0.000 2.785 267 I HA 0.708 4.877 4.170 -0.001 0.000 0.302 267 I C -1.240 174.850 176.117 -0.044 0.000 1.069 267 I CA -0.846 60.422 61.300 -0.053 0.000 1.045 267 I CB 1.739 39.648 38.000 -0.152 0.000 1.236 267 I HN 0.758 nan 8.210 nan 0.000 0.429 268 M N 6.208 125.786 119.600 -0.037 0.000 2.322 268 M HA 0.497 4.976 4.480 -0.001 0.000 0.286 268 M C -1.645 174.645 176.300 -0.017 0.000 1.111 268 M CA -0.621 54.663 55.300 -0.026 0.000 0.941 268 M CB 2.102 34.684 32.600 -0.031 0.000 1.671 268 M HN 0.540 nan 8.290 nan 0.000 0.470 269 R N 2.504 122.996 120.500 -0.013 0.000 2.265 269 R HA 0.615 4.955 4.340 -0.001 0.000 0.314 269 R C -0.760 175.536 176.300 -0.007 0.000 1.053 269 R CA -0.305 55.790 56.100 -0.008 0.000 0.931 269 R CB 1.485 31.780 30.300 -0.007 0.000 1.024 269 R HN 0.644 nan 8.270 nan 0.000 0.457 270 S N 0.835 116.530 115.700 -0.007 0.000 2.556 270 S HA 0.150 4.619 4.470 -0.001 0.000 0.280 270 S C -1.057 173.541 174.600 -0.004 0.000 1.141 270 S CA -0.850 57.347 58.200 -0.005 0.000 0.883 270 S CB 1.423 64.619 63.200 -0.006 0.000 1.103 270 S HN 0.631 nan 8.310 nan 0.000 0.453 271 D N 1.996 122.397 120.400 0.001 0.000 2.395 271 D HA 0.283 4.923 4.640 -0.001 0.000 0.213 271 D C 0.689 176.992 176.300 0.004 0.000 1.110 271 D CA 0.114 54.116 54.000 0.004 0.000 0.835 271 D CB 0.932 41.737 40.800 0.008 0.000 0.965 271 D HN 0.679 nan 8.370 nan 0.000 0.505 272 A N 2.833 125.655 122.820 0.004 0.000 2.511 272 A HA 0.268 4.588 4.320 -0.001 0.000 0.242 272 A C -2.057 175.529 177.584 0.004 0.000 1.069 272 A CA -0.739 51.302 52.037 0.007 0.000 0.763 272 A CB -0.032 18.975 19.000 0.011 0.000 1.001 272 A HN -0.051 nan 8.150 nan 0.000 0.498 273 P HA 0.174 nan 4.420 nan 0.000 0.268 273 P C -0.541 176.761 177.300 0.004 0.000 1.205 273 P CA 0.285 63.388 63.100 0.004 0.000 0.771 273 P CB 0.549 32.253 31.700 0.007 0.000 0.858 274 I N 2.509 123.078 120.570 -0.000 0.000 2.428 274 I HA 0.242 4.412 4.170 -0.001 0.000 0.289 274 I C 0.781 176.902 176.117 0.006 0.000 1.019 274 I CA 0.344 61.645 61.300 0.002 0.000 1.351 274 I CB 0.754 38.749 38.000 -0.007 0.000 1.412 274 I HN 0.353 nan 8.210 nan 0.000 0.513 275 D N 3.051 123.458 120.400 0.011 0.000 2.570 275 D HA 0.337 4.977 4.640 -0.001 0.000 0.244 275 D C -1.127 175.180 176.300 0.012 0.000 1.178 275 D CA -0.391 53.615 54.000 0.010 0.000 0.881 275 D CB 2.041 42.848 40.800 0.012 0.000 1.453 275 D HN 0.309 nan 8.370 nan 0.000 0.447 276 T N 1.410 115.970 114.554 0.009 0.000 2.727 276 T HA 0.601 4.950 4.350 -0.001 0.000 0.298 276 T C -0.265 174.441 174.700 0.009 0.000 0.942 276 T CA -0.215 61.891 62.100 0.009 0.000 0.997 276 T CB -0.788 68.084 68.868 0.006 0.000 0.917 276 T HN 0.603 nan 8.240 nan 0.000 0.487 277 c N 2.144 120.750 118.600 0.011 0.000 3.176 277 c HA 0.702 5.271 4.570 -0.001 0.000 0.343 277 c C -1.190 172.906 174.090 0.009 0.000 1.332 277 c CA -1.535 54.800 56.329 0.010 0.000 1.200 277 c CB 0.284 42.802 42.510 0.013 0.000 1.440 277 c HN 0.974 nan 8.230 nan 0.000 0.458 278 I N 1.690 122.263 120.570 0.005 0.000 2.436 278 I HA 0.737 4.906 4.170 -0.001 0.000 0.289 278 I C -0.485 175.633 176.117 0.002 0.000 1.010 278 I CA 0.285 61.583 61.300 -0.003 0.000 1.098 278 I CB 1.459 39.451 38.000 -0.014 0.000 1.266 278 I HN 1.057 nan 8.210 nan 0.000 0.434 279 S N 4.809 120.513 115.700 0.007 0.000 2.562 279 S HA 0.352 4.821 4.470 -0.001 0.000 0.274 279 S C 0.053 174.673 174.600 0.035 0.000 1.160 279 S CA -0.593 57.622 58.200 0.024 0.000 0.933 279 S CB 1.629 64.856 63.200 0.045 0.000 1.100 279 S HN 0.831 nan 8.310 nan 0.000 0.468 280 E N 1.343 121.563 120.200 0.034 0.000 2.318 280 E HA 0.080 4.430 4.350 -0.001 0.000 0.193 280 E C 0.384 177.095 176.600 0.184 0.000 0.998 280 E CA 0.244 56.683 56.400 0.065 0.000 0.859 280 E CB 0.482 30.196 29.700 0.024 0.000 0.812 280 E HN 0.504 nan 8.360 nan 0.000 0.492 281 c N 1.686 120.361 118.600 0.125 0.000 2.295 281 c HA 0.527 5.096 4.570 -0.001 0.000 0.331 281 c C -0.254 173.920 174.090 0.140 0.000 1.280 281 c CA -0.604 55.798 56.329 0.121 0.000 1.746 281 c CB -0.896 41.659 42.510 0.075 0.000 2.328 281 c HN 0.144 nan 8.230 nan 0.000 0.521 282 I N 6.080 126.751 120.570 0.168 0.000 2.465 282 I HA 0.479 4.649 4.170 -0.001 0.000 0.291 282 I C 0.544 176.732 176.117 0.118 0.000 1.014 282 I CA 0.092 61.482 61.300 0.151 0.000 1.093 282 I CB 2.399 40.514 38.000 0.191 0.000 1.267 282 I HN 0.797 nan 8.210 nan 0.000 0.431 283 T N 1.999 116.604 114.554 0.084 0.000 2.926 283 T HA 0.485 4.834 4.350 -0.001 0.000 0.289 283 T C -2.235 172.492 174.700 0.045 0.000 1.054 283 T CA -2.022 60.116 62.100 0.062 0.000 1.015 283 T CB 2.066 70.969 68.868 0.059 0.000 1.167 283 T HN 0.313 nan 8.240 nan 0.000 0.526 284 P HA 0.018 nan 4.420 nan 0.000 0.230 284 P C 0.384 177.696 177.300 0.019 0.000 1.158 284 P CA 0.681 63.790 63.100 0.016 0.000 0.769 284 P CB -0.189 31.514 31.700 0.004 0.000 0.807 285 N N -0.265 118.451 118.700 0.027 0.000 2.398 285 N HA 0.244 4.983 4.740 -0.001 0.000 0.188 285 N C 1.036 176.564 175.510 0.031 0.000 1.122 285 N CA 0.895 53.962 53.050 0.028 0.000 0.866 285 N CB 0.119 38.628 38.487 0.035 0.000 0.970 285 N HN 0.175 nan 8.380 nan 0.000 0.462 286 G N -1.215 107.607 108.800 0.036 0.000 2.408 286 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.682 286 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.682 286 G C -0.928 174.003 174.900 0.051 0.000 1.303 286 G CA -0.901 44.222 45.100 0.038 0.000 0.966 286 G HN 0.038 nan 8.290 nan 0.000 0.560 287 S N -0.495 115.237 115.700 0.054 0.000 2.601 287 S HA 0.746 5.215 4.470 -0.001 0.000 0.271 287 S C 0.617 175.250 174.600 0.055 0.000 1.305 287 S CA 0.262 58.500 58.200 0.064 0.000 1.022 287 S CB 0.704 63.944 63.200 0.067 0.000 0.940 287 S HN 1.264 nan 8.310 nan 0.000 0.525 288 I N -0.410 120.195 120.570 0.059 0.000 2.730 288 I HA 0.646 4.816 4.170 -0.001 0.000 0.298 288 I C -2.901 173.243 176.117 0.045 0.000 1.089 288 I CA -3.025 58.306 61.300 0.052 0.000 1.041 288 I CB 2.501 40.537 38.000 0.060 0.000 1.235 288 I HN 0.328 nan 8.210 nan 0.000 0.423 289 P HA 0.147 nan 4.420 nan 0.000 0.282 289 P C -0.677 176.635 177.300 0.020 0.000 1.262 289 P CA -0.257 62.858 63.100 0.025 0.000 0.773 289 P CB 0.709 32.420 31.700 0.019 0.000 0.879 290 N N 1.709 120.417 118.700 0.014 0.000 2.410 290 N HA -0.073 4.666 4.740 -0.001 0.000 0.231 290 N C 0.213 175.714 175.510 -0.015 0.000 1.172 290 N CA -0.128 52.922 53.050 0.001 0.000 0.849 290 N CB -0.862 37.626 38.487 0.001 0.000 1.116 290 N HN 0.326 nan 8.380 nan 0.000 0.485 291 D N -0.168 120.226 120.400 -0.011 0.000 2.123 291 D HA -0.094 4.545 4.640 -0.001 0.000 0.200 291 D C 0.105 176.384 176.300 -0.034 0.000 0.976 291 D CA 0.983 54.972 54.000 -0.019 0.000 0.831 291 D CB -0.022 40.773 40.800 -0.009 0.000 0.974 291 D HN 0.171 nan 8.370 nan 0.000 0.469 292 K N 0.830 121.212 120.400 -0.029 0.000 2.202 292 K HA 0.151 4.470 4.320 -0.001 0.000 0.264 292 K C -1.575 174.955 176.600 -0.116 0.000 1.010 292 K CA -1.418 54.841 56.287 -0.047 0.000 0.940 292 K CB 1.024 33.521 32.500 -0.004 0.000 0.983 292 K HN 0.012 nan 8.250 nan 0.000 0.475 293 P HA -0.091 nan 4.420 nan 0.000 0.222 293 P C -0.414 176.482 177.300 -0.673 0.000 1.153 293 P CA 1.218 63.999 63.100 -0.532 0.000 0.798 293 P CB 0.332 31.556 31.700 -0.793 0.000 0.796 294 F N -0.316 119.630 119.950 -0.006 0.000 2.620 294 F HA 0.480 5.007 4.527 -0.000 0.000 0.320 294 F C 0.286 176.076 175.800 -0.016 0.000 1.069 294 F CA -1.029 56.961 58.000 -0.016 0.000 0.953 294 F CB 1.817 40.793 39.000 -0.041 0.000 1.322 294 F HN -0.260 nan 8.300 nan 0.000 0.479 295 Q N -0.016 119.893 119.800 0.182 0.000 2.511 295 Q HA 0.376 4.716 4.340 -0.001 0.000 0.289 295 Q C -1.441 174.571 176.000 0.020 0.000 1.021 295 Q CA -0.917 54.950 55.803 0.107 0.000 0.785 295 Q CB 2.079 30.898 28.738 0.134 0.000 1.472 295 Q HN 0.621 nan 8.270 nan 0.000 0.411 296 N N 0.486 119.208 118.700 0.037 0.000 2.167 296 N HA 0.092 4.832 4.740 -0.001 0.000 0.234 296 N C -0.132 175.501 175.510 0.206 0.000 1.312 296 N CA 0.219 53.258 53.050 -0.019 0.000 0.861 296 N CB 0.915 39.351 38.487 -0.085 0.000 1.217 296 N HN 0.417 nan 8.380 nan 0.000 0.504 297 V N 0.808 120.850 119.914 0.213 0.000 2.283 297 V HA 0.041 4.161 4.120 -0.001 0.000 0.243 297 V C 0.798 177.004 176.094 0.187 0.000 1.039 297 V CA 1.272 63.672 62.300 0.167 0.000 1.016 297 V CB -0.289 31.604 31.823 0.117 0.000 0.650 297 V HN 0.411 nan 8.190 nan 0.000 0.449 298 N N -1.205 117.613 118.700 0.196 0.000 2.636 298 N HA 0.131 4.871 4.740 -0.001 0.000 0.261 298 N C 0.223 175.585 175.510 -0.247 0.000 1.195 298 N CA -0.297 52.745 53.050 -0.013 0.000 0.902 298 N CB 1.807 40.288 38.487 -0.010 0.000 1.627 298 N HN 0.241 nan 8.380 nan 0.000 0.491 299 K N 1.031 121.049 120.400 -0.637 0.000 2.418 299 K HA 0.229 4.549 4.320 -0.001 0.000 0.195 299 K C 0.218 176.672 176.600 -0.243 0.000 1.035 299 K CA 0.500 56.368 56.287 -0.699 0.000 1.003 299 K CB 0.241 32.285 32.500 -0.759 0.000 0.793 299 K HN 0.405 nan 8.250 nan 0.000 0.494 300 I N 3.001 123.482 120.570 -0.147 0.000 2.342 300 I HA 0.107 4.277 4.170 -0.001 0.000 0.291 300 I C -0.243 175.872 176.117 -0.003 0.000 1.010 300 I CA -0.329 60.938 61.300 -0.055 0.000 1.308 300 I CB 1.609 39.583 38.000 -0.043 0.000 1.400 300 I HN 0.221 nan 8.210 nan 0.000 0.488 301 T N 2.344 116.916 114.554 0.031 0.000 2.868 301 T HA 0.508 4.857 4.350 -0.001 0.000 0.306 301 T C -1.255 173.511 174.700 0.111 0.000 1.224 301 T CA -0.886 61.254 62.100 0.067 0.000 1.012 301 T CB 1.783 70.684 68.868 0.054 0.000 1.221 301 T HN 0.403 nan 8.240 nan 0.000 0.499 302 Y N 0.234 120.528 120.300 -0.011 0.000 2.457 302 Y HA 0.617 5.167 4.550 -0.001 0.000 0.343 302 Y C 0.314 176.187 175.900 -0.046 0.000 0.994 302 Y CA 0.891 58.961 58.100 -0.050 0.000 1.031 302 Y CB 1.422 39.832 38.460 -0.084 0.000 1.246 302 Y HN 1.567 nan 8.280 nan 0.000 0.449 303 G N 2.378 110.755 108.800 -0.705 0.000 2.582 303 G HA2 0.180 4.140 3.960 -0.001 0.000 0.222 303 G HA3 0.180 4.140 3.960 -0.001 0.000 0.222 303 G C -1.035 173.799 174.900 -0.111 0.000 1.311 303 G CA -0.529 44.365 45.100 -0.343 0.000 0.915 303 G HN 1.453 nan 8.290 nan 0.000 0.528 304 A N -0.471 122.348 122.820 -0.003 0.000 2.666 304 A HA 0.558 4.878 4.320 -0.001 0.000 0.301 304 A C 0.648 178.235 177.584 0.006 0.000 1.470 304 A CA 0.846 52.878 52.037 -0.008 0.000 1.159 304 A CB -1.009 17.992 19.000 0.002 0.000 1.116 304 A HN 1.596 nan 8.150 nan 0.000 0.548 305 c N 2.521 121.122 118.600 0.002 0.000 2.595 305 c HA 0.682 5.252 4.570 -0.001 0.000 0.338 305 c C -2.116 171.984 174.090 0.018 0.000 1.219 305 c CA -0.937 55.405 56.329 0.023 0.000 1.811 305 c CB 1.449 43.984 42.510 0.043 0.000 2.313 305 c HN 0.683 nan 8.230 nan 0.000 0.499 306 P HA 0.210 nan 4.420 nan 0.000 0.274 306 P C -0.909 176.438 177.300 0.079 0.000 1.237 306 P CA -0.222 62.885 63.100 0.011 0.000 0.793 306 P CB 0.381 32.093 31.700 0.020 0.000 0.977 307 K N 1.408 121.872 120.400 0.106 0.000 2.276 307 K HA 0.140 4.459 4.320 -0.001 0.000 0.283 307 K C -0.206 176.568 176.600 0.290 0.000 1.044 307 K CA -0.314 56.105 56.287 0.220 0.000 0.944 307 K CB 0.237 32.911 32.500 0.290 0.000 1.012 307 K HN 0.470 nan 8.250 nan 0.000 0.472 308 Y N 2.763 123.140 120.300 0.128 0.000 2.511 308 Y HA 0.096 4.646 4.550 -0.001 0.000 0.332 308 Y C -0.229 175.716 175.900 0.075 0.000 1.177 308 Y CA 0.213 58.369 58.100 0.094 0.000 1.422 308 Y CB 0.617 39.112 38.460 0.057 0.000 1.271 308 Y HN 0.267 nan 8.280 nan 0.000 0.550 309 V N 6.731 126.224 119.914 -0.702 0.000 3.130 309 V HA 0.209 4.329 4.120 -0.001 0.000 0.310 309 V C 0.157 175.825 176.094 -0.709 0.000 1.158 309 V CA -0.953 61.044 62.300 -0.504 0.000 1.029 309 V CB 2.450 34.062 31.823 -0.352 0.000 1.057 309 V HN 0.879 nan 8.190 nan 0.000 0.436 310 K N 0.651 120.829 120.400 -0.371 0.000 2.116 310 K HA 0.064 4.383 4.320 -0.001 0.000 0.203 310 K C 0.205 176.685 176.600 -0.200 0.000 1.052 310 K CA 0.523 56.666 56.287 -0.241 0.000 0.952 310 K CB 0.044 32.481 32.500 -0.105 0.000 0.729 310 K HN 0.588 nan 8.250 nan 0.000 0.446 311 Q N 1.467 121.150 119.800 -0.196 0.000 2.315 311 Q HA -0.051 4.288 4.340 -0.001 0.000 0.289 311 Q C 0.659 176.587 176.000 -0.120 0.000 1.044 311 Q CA 0.206 55.925 55.803 -0.140 0.000 0.920 311 Q CB 0.399 29.048 28.738 -0.148 0.000 1.214 311 Q HN 0.285 nan 8.270 nan 0.000 0.392 312 N N 0.414 119.071 118.700 -0.071 0.000 2.299 312 N HA -0.013 4.726 4.740 -0.001 0.000 0.187 312 N C -0.375 175.119 175.510 -0.027 0.000 1.099 312 N CA 0.167 53.190 53.050 -0.045 0.000 0.867 312 N CB 0.856 39.330 38.487 -0.023 0.000 0.974 312 N HN 0.437 nan 8.380 nan 0.000 0.477 313 T N 0.241 114.776 114.554 -0.031 0.000 2.993 313 T HA 0.537 4.887 4.350 -0.001 0.000 0.312 313 T C -2.302 172.385 174.700 -0.020 0.000 1.115 313 T CA -0.603 61.488 62.100 -0.014 0.000 1.027 313 T CB 1.008 69.871 68.868 -0.008 0.000 1.116 313 T HN -0.036 nan 8.240 nan 0.000 0.464 314 L N 4.565 125.788 121.223 -0.001 0.000 2.568 314 L HA 0.509 4.848 4.340 -0.001 0.000 0.262 314 L C -0.483 176.402 176.870 0.025 0.000 0.980 314 L CA -0.374 54.466 54.840 0.000 0.000 0.882 314 L CB 1.601 43.654 42.059 -0.009 0.000 1.198 314 L HN 0.660 nan 8.230 nan 0.000 0.425 315 K N 3.352 123.761 120.400 0.015 0.000 2.258 315 K HA 0.480 4.800 4.320 -0.001 0.000 0.284 315 K C -0.737 175.877 176.600 0.023 0.000 1.051 315 K CA -0.812 55.487 56.287 0.020 0.000 0.923 315 K CB 1.867 34.374 32.500 0.011 0.000 1.046 315 K HN 0.268 nan 8.250 nan 0.000 0.474 316 L N 3.109 124.349 121.223 0.030 0.000 2.257 316 L HA 0.284 4.623 4.340 -0.001 0.000 0.290 316 L C -0.412 176.471 176.870 0.020 0.000 1.044 316 L CA -0.014 54.843 54.840 0.029 0.000 0.810 316 L CB 0.926 43.007 42.059 0.036 0.000 1.193 316 L HN 0.738 nan 8.230 nan 0.000 0.425 317 A N 3.059 125.888 122.820 0.016 0.000 2.492 317 A HA 0.421 4.740 4.320 -0.001 0.000 0.254 317 A C 0.755 178.349 177.584 0.016 0.000 1.091 317 A CA 0.433 52.479 52.037 0.014 0.000 0.768 317 A CB -0.290 18.715 19.000 0.010 0.000 1.028 317 A HN 0.845 nan 8.150 nan 0.000 0.498 318 T N 0.160 114.725 114.554 0.019 0.000 3.293 318 T HA 0.570 4.920 4.350 -0.001 0.000 0.276 318 T C 0.370 175.088 174.700 0.031 0.000 1.003 318 T CA 0.160 62.273 62.100 0.022 0.000 0.916 318 T CB -0.044 68.837 68.868 0.021 0.000 1.134 318 T HN 1.436 nan 8.240 nan 0.000 0.530 319 G N 1.487 110.307 108.800 0.033 0.000 2.623 319 G HA2 0.566 4.526 3.960 -0.001 0.000 0.290 319 G HA3 0.566 4.526 3.960 -0.001 0.000 0.290 319 G C -0.530 174.395 174.900 0.042 0.000 1.437 319 G CA -1.214 43.919 45.100 0.056 0.000 0.798 319 G HN 0.473 nan 8.290 nan 0.000 0.488 320 M N 0.001 119.639 119.600 0.063 0.000 1.878 320 M HA 0.558 5.038 4.480 -0.001 0.000 0.236 320 M C 0.565 176.862 176.300 -0.005 0.000 1.315 320 M CA -0.312 54.999 55.300 0.017 0.000 0.986 320 M CB 0.497 33.101 32.600 0.007 0.000 1.324 320 M HN 0.294 nan 8.290 nan 0.000 0.474 321 R N 1.701 122.177 120.500 -0.040 0.000 2.640 321 R HA 0.059 4.399 4.340 -0.001 0.000 0.270 321 R C -0.741 175.547 176.300 -0.020 0.000 1.024 321 R CA 0.116 56.196 56.100 -0.034 0.000 1.085 321 R CB -0.127 30.145 30.300 -0.047 0.000 0.963 321 R HN 0.653 nan 8.270 nan 0.000 0.426 322 N N 1.841 120.535 118.700 -0.011 0.000 2.462 322 N HA 0.116 4.855 4.740 -0.001 0.000 0.242 322 N C -1.281 174.242 175.510 0.021 0.000 1.010 322 N CA -0.245 52.799 53.050 -0.010 0.000 0.939 322 N CB 0.982 39.452 38.487 -0.029 0.000 1.127 322 N HN 0.191 nan 8.380 nan 0.000 0.509 323 V N 6.048 126.005 119.914 0.072 0.000 2.235 323 V HA 0.344 4.464 4.120 -0.001 0.000 0.266 323 V C -1.776 174.344 176.094 0.044 0.000 1.055 323 V CA -1.300 61.043 62.300 0.072 0.000 0.844 323 V CB 0.356 32.259 31.823 0.134 0.000 1.097 323 V HN 0.646 nan 8.190 nan 0.000 0.453 324 P HA 0.206 nan 4.420 nan 0.000 0.269 324 P C 0.126 177.420 177.300 -0.009 0.000 1.215 324 P CA -0.075 63.020 63.100 -0.008 0.000 0.780 324 P CB 1.875 33.568 31.700 -0.013 0.000 0.898 325 E N 1.538 121.728 120.200 -0.017 0.000 2.075 325 E HA -0.026 4.323 4.350 -0.001 0.000 0.190 325 E C 1.235 177.828 176.600 -0.011 0.000 0.969 325 E CA 1.012 57.403 56.400 -0.016 0.000 0.815 325 E CB -0.176 29.512 29.700 -0.021 0.000 0.776 325 E HN 0.430 nan 8.360 nan 0.000 0.457 326 K N -0.492 119.901 120.400 -0.012 0.000 4.047 326 K HA 0.201 4.521 4.320 -0.001 0.000 0.172 326 K C 1.502 178.097 176.600 -0.008 0.000 1.146 326 K CA 0.221 56.502 56.287 -0.009 0.000 1.760 326 K CB 0.109 32.603 32.500 -0.009 0.000 2.442 326 K HN -0.096 nan 8.250 nan 0.000 0.539 327 Q N -0.661 119.134 119.800 -0.009 0.000 2.486 327 Q HA 0.098 4.438 4.340 -0.001 0.000 0.204 327 Q C -0.821 175.173 176.000 -0.010 0.000 0.736 327 Q CA 0.617 56.414 55.803 -0.009 0.000 0.933 327 Q CB 1.046 29.780 28.738 -0.006 0.000 1.308 327 Q HN 0.606 nan 8.270 nan 0.000 0.469 328 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 -0.008 0.000 1.349 328 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658