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 4hmg_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 PWVRGQSSRI 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 1.276 121.676 120.400 0.000 0.000 2.384 2 D HA 0.262 4.902 4.640 -0.000 0.000 0.244 2 D C -0.171 176.129 176.300 0.000 0.000 1.251 2 D CA -0.122 53.878 54.000 0.000 0.000 0.961 2 D CB 0.604 41.404 40.800 0.000 0.000 1.116 2 D HN 0.123 nan 8.370 nan 0.000 0.484 3 L N 1.696 122.919 121.223 0.000 0.000 2.421 3 L HA 0.293 4.632 4.340 -0.000 0.000 0.263 3 L C -1.816 175.054 176.870 0.000 0.000 1.122 3 L CA -1.147 53.693 54.840 0.000 0.000 0.804 3 L CB 0.493 42.552 42.059 0.000 0.000 1.150 3 L HN 0.283 nan 8.230 nan 0.000 0.457 4 P HA 0.107 nan 4.420 nan 0.000 0.260 4 P C -0.301 176.999 177.300 0.000 0.000 1.185 4 P CA -0.066 63.034 63.100 0.000 0.000 0.763 4 P CB 0.018 31.718 31.700 0.000 0.000 0.776 5 G N 2.687 111.488 108.800 0.000 0.000 2.507 5 G HA2 0.134 4.094 3.960 -0.000 0.000 0.271 5 G HA3 0.134 4.094 3.960 -0.000 0.000 0.271 5 G C 0.873 175.773 174.900 0.000 0.000 1.189 5 G CA -0.658 44.442 45.100 0.000 0.000 0.859 5 G HN 0.625 nan 8.290 nan 0.000 0.542 6 N N -0.087 118.613 118.700 0.000 0.000 2.236 6 N HA 0.013 4.753 4.740 -0.000 0.000 0.196 6 N C -0.470 175.040 175.510 0.000 0.000 1.114 6 N CA -0.128 52.922 53.050 0.000 0.000 0.859 6 N CB 0.779 39.266 38.487 0.000 0.000 0.982 6 N HN 0.426 nan 8.380 nan 0.000 0.493 7 D N 0.950 121.350 120.400 0.000 0.000 2.340 7 D HA 0.266 4.905 4.640 -0.000 0.000 0.240 7 D C -1.096 175.204 176.300 0.000 0.000 1.001 7 D CA -0.376 53.624 54.000 0.000 0.000 0.888 7 D CB 1.810 42.610 40.800 0.000 0.000 1.310 7 D HN 0.310 nan 8.370 nan 0.000 0.474 8 N N 0.584 119.284 118.700 0.000 0.000 2.324 8 N HA 0.336 5.075 4.740 -0.000 0.000 0.285 8 N C -1.854 173.656 175.510 0.000 0.000 1.076 8 N CA -0.583 52.467 53.050 0.000 0.000 0.864 8 N CB 1.978 40.465 38.487 0.000 0.000 1.632 8 N HN 0.176 nan 8.380 nan 0.000 0.478 9 S N 0.273 115.973 115.700 0.000 0.000 2.537 9 S HA 0.660 5.130 4.470 -0.000 0.000 0.270 9 S C -0.866 173.734 174.600 0.000 0.000 1.142 9 S CA -0.420 57.780 58.200 -0.000 0.000 0.870 9 S CB 1.400 64.600 63.200 -0.000 0.000 1.112 9 S HN 0.815 nan 8.310 nan 0.000 0.466 10 T N 0.737 115.291 114.554 -0.000 0.000 2.919 10 T HA 0.964 5.313 4.350 -0.000 0.000 0.282 10 T C -0.108 174.592 174.700 -0.000 0.000 1.020 10 T CA -0.564 61.536 62.100 0.000 0.000 0.994 10 T CB 1.482 70.350 68.868 0.000 0.000 1.180 10 T HN 0.991 nan 8.240 nan 0.000 0.566 11 A N 0.082 122.902 122.820 -0.000 0.000 2.485 11 A HA 0.831 5.151 4.320 -0.000 0.000 0.292 11 A C -0.503 177.081 177.584 -0.000 0.000 1.147 11 A CA -0.929 51.107 52.037 -0.000 0.000 0.750 11 A CB 1.492 20.492 19.000 -0.000 0.000 1.331 11 A HN 0.885 nan 8.150 nan 0.000 0.419 12 T N 1.281 115.834 114.554 -0.001 0.000 2.848 12 T HA 0.562 4.912 4.350 -0.000 0.000 0.285 12 T C -1.045 173.654 174.700 -0.001 0.000 0.995 12 T CA -0.220 61.880 62.100 -0.001 0.000 0.970 12 T CB 0.886 69.754 68.868 -0.001 0.000 0.976 12 T HN 0.487 nan 8.240 nan 0.000 0.441 13 L N 2.633 123.855 121.223 -0.001 0.000 2.341 13 L HA 0.664 5.003 4.340 -0.000 0.000 0.278 13 L C -0.963 175.907 176.870 -0.001 0.000 1.005 13 L CA -0.654 54.185 54.840 -0.001 0.000 0.818 13 L CB 1.214 43.273 42.059 0.000 0.000 1.259 13 L HN 0.760 nan 8.230 nan 0.000 0.418 14 C N 4.567 123.866 119.300 -0.002 0.000 2.441 14 C HA 0.568 5.028 4.460 -0.000 0.000 0.318 14 C C -0.004 174.985 174.990 -0.002 0.000 1.222 14 C CA -0.886 58.131 59.018 -0.002 0.000 1.474 14 C CB 1.527 29.263 27.740 -0.007 0.000 2.125 14 C HN 0.537 nan 8.230 nan 0.000 0.479 15 L N 2.562 123.787 121.223 0.003 0.000 2.399 15 L HA 0.905 5.245 4.340 -0.000 0.000 0.265 15 L C 0.830 177.704 176.870 0.006 0.000 1.089 15 L CA 0.831 55.676 54.840 0.008 0.000 0.802 15 L CB 1.051 43.121 42.059 0.018 0.000 1.180 15 L HN 0.975 nan 8.230 nan 0.000 0.454 16 G N -0.965 107.839 108.800 0.007 0.000 2.554 16 G HA2 0.601 4.561 3.960 -0.000 0.000 0.306 16 G HA3 0.601 4.561 3.960 -0.000 0.000 0.306 16 G C -1.972 172.935 174.900 0.012 0.000 1.320 16 G CA -0.526 44.554 45.100 -0.033 0.000 0.800 16 G HN 0.808 nan 8.290 nan 0.000 0.481 17 H N -1.807 117.276 119.070 0.022 0.000 2.980 17 H HA 0.745 5.301 4.556 -0.001 0.000 0.367 17 H C -0.034 175.357 175.328 0.105 0.000 1.206 17 H CA -0.904 55.158 56.048 0.022 0.000 1.126 17 H CB 0.997 30.774 29.762 0.025 0.000 1.838 17 H HN 0.851 nan 8.280 nan 0.000 0.552 18 H N 1.299 120.432 119.070 0.105 0.000 2.654 18 H HA 0.732 5.288 4.556 -0.001 0.000 0.376 18 H C -0.693 174.694 175.328 0.099 0.000 1.503 18 H CA -0.479 55.600 56.048 0.051 0.000 1.464 18 H CB -0.016 29.777 29.762 0.051 0.000 1.565 18 H HN 0.987 nan 8.280 nan 0.000 0.614 19 A N -0.042 122.803 122.820 0.042 0.000 2.604 19 A HA 0.571 4.891 4.320 -0.000 0.000 0.295 19 A C -0.806 176.683 177.584 -0.158 0.000 1.067 19 A CA -0.255 51.745 52.037 -0.060 0.000 0.683 19 A CB 1.131 20.135 19.000 0.007 0.000 1.281 19 A HN 1.142 nan 8.150 nan 0.000 0.407 20 V N -0.930 118.891 119.914 -0.156 0.000 2.919 20 V HA 0.810 4.929 4.120 -0.000 0.000 0.316 20 V C -2.006 174.050 176.094 -0.062 0.000 1.077 20 V CA -1.576 60.652 62.300 -0.119 0.000 0.977 20 V CB 1.701 33.444 31.823 -0.133 0.000 1.039 20 V HN 0.713 nan 8.190 nan 0.000 0.441 21 P HA -0.024 nan 4.420 nan 0.000 0.225 21 P C 0.019 177.305 177.300 -0.023 0.000 1.156 21 P CA 0.807 63.891 63.100 -0.026 0.000 0.787 21 P CB 0.083 31.770 31.700 -0.021 0.000 0.802 22 N N 0.466 119.150 118.700 -0.027 0.000 2.898 22 N HA 0.239 4.979 4.740 -0.000 0.000 0.245 22 N C 0.275 175.771 175.510 -0.024 0.000 1.185 22 N CA -0.500 52.538 53.050 -0.021 0.000 0.879 22 N CB 0.832 39.308 38.487 -0.018 0.000 1.157 22 N HN -0.156 nan 8.380 nan 0.000 0.503 23 G N 0.267 109.055 108.800 -0.020 0.000 2.588 23 G HA2 0.463 4.423 3.960 -0.000 0.000 0.281 23 G HA3 0.463 4.423 3.960 -0.000 0.000 0.281 23 G C -0.632 174.262 174.900 -0.011 0.000 1.236 23 G CA -0.171 44.918 45.100 -0.019 0.000 0.969 23 G HN 0.337 nan 8.290 nan 0.000 0.504 24 T N 0.328 114.878 114.554 -0.007 0.000 2.856 24 T HA 0.464 4.814 4.350 -0.000 0.000 0.283 24 T C 0.086 174.785 174.700 -0.002 0.000 1.008 24 T CA -0.272 61.826 62.100 -0.003 0.000 0.997 24 T CB 1.373 70.241 68.868 -0.000 0.000 0.992 24 T HN 0.280 nan 8.240 nan 0.000 0.454 25 L N 2.694 123.917 121.223 -0.001 0.000 2.371 25 L HA 0.681 5.021 4.340 -0.000 0.000 0.272 25 L C -0.211 176.659 176.870 -0.001 0.000 1.124 25 L CA -0.583 54.256 54.840 -0.001 0.000 0.816 25 L CB 0.954 43.012 42.059 -0.002 0.000 1.129 25 L HN 0.301 nan 8.230 nan 0.000 0.448 26 V N 2.940 122.853 119.914 -0.001 0.000 3.078 26 V HA 0.394 4.514 4.120 -0.000 0.000 0.311 26 V C -0.457 175.636 176.094 -0.003 0.000 1.138 26 V CA -0.882 61.418 62.300 -0.000 0.000 1.007 26 V CB 2.932 34.756 31.823 0.003 0.000 1.045 26 V HN 0.673 nan 8.190 nan 0.000 0.432 27 K N 1.222 121.619 120.400 -0.004 0.000 2.098 27 K HA 0.750 5.070 4.320 -0.000 0.000 0.258 27 K C -0.211 176.386 176.600 -0.006 0.000 0.973 27 K CA -0.329 55.953 56.287 -0.007 0.000 0.898 27 K CB 1.783 34.276 32.500 -0.013 0.000 1.057 27 K HN 0.945 nan 8.250 nan 0.000 0.447 28 T N -2.405 112.145 114.554 -0.006 0.000 2.626 28 T HA 0.341 4.691 4.350 -0.000 0.000 0.279 28 T C 1.123 175.819 174.700 -0.007 0.000 0.983 28 T CA -0.888 61.209 62.100 -0.005 0.000 1.059 28 T CB 0.334 69.199 68.868 -0.004 0.000 1.396 28 T HN 0.216 nan 8.240 nan 0.000 0.519 29 I N 1.593 122.160 120.570 -0.005 0.000 2.286 29 I HA -0.061 4.108 4.170 -0.000 0.000 0.245 29 I C 2.574 178.687 176.117 -0.006 0.000 1.104 29 I CA 2.211 63.508 61.300 -0.006 0.000 1.397 29 I CB -1.168 36.829 38.000 -0.004 0.000 1.072 29 I HN 0.972 nan 8.210 nan 0.000 0.417 30 T N -3.345 111.206 114.554 -0.005 0.000 3.040 30 T HA 0.186 4.536 4.350 -0.000 0.000 0.250 30 T C 0.078 174.775 174.700 -0.005 0.000 1.058 30 T CA -0.294 61.803 62.100 -0.005 0.000 0.988 30 T CB 0.090 68.956 68.868 -0.004 0.000 0.993 30 T HN 0.126 nan 8.240 nan 0.000 0.519 31 D N 0.219 120.616 120.400 -0.005 0.000 2.581 31 D HA 0.477 5.117 4.640 -0.000 0.000 0.232 31 D C -0.202 176.094 176.300 -0.006 0.000 1.143 31 D CA -0.631 53.365 54.000 -0.005 0.000 0.881 31 D CB 1.898 42.695 40.800 -0.004 0.000 1.500 31 D HN -0.092 nan 8.370 nan 0.000 0.458 32 D N -0.387 120.009 120.400 -0.007 0.000 2.392 32 D HA 0.070 4.709 4.640 -0.000 0.000 0.206 32 D C -0.619 175.677 176.300 -0.007 0.000 1.046 32 D CA 0.633 54.628 54.000 -0.008 0.000 0.865 32 D CB 0.493 41.288 40.800 -0.009 0.000 0.969 32 D HN 0.265 nan 8.370 nan 0.000 0.509 33 Q N 0.354 120.151 119.800 -0.005 0.000 2.275 33 Q HA 0.452 4.792 4.340 -0.000 0.000 0.258 33 Q C -1.527 174.471 176.000 -0.003 0.000 0.960 33 Q CA -0.400 55.400 55.803 -0.004 0.000 0.801 33 Q CB 2.902 31.638 28.738 -0.004 0.000 1.302 33 Q HN 0.144 nan 8.270 nan 0.000 0.433 34 I N 0.845 121.413 120.570 -0.002 0.000 2.582 34 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 34 I C -1.054 175.063 176.117 0.000 0.000 1.066 34 I CA -0.455 60.845 61.300 -0.001 0.000 1.053 34 I CB 1.853 39.852 38.000 -0.001 0.000 1.241 34 I HN 0.559 nan 8.210 nan 0.000 0.421 35 E N 6.837 127.038 120.200 0.002 0.000 2.167 35 E HA 0.459 4.809 4.350 -0.000 0.000 0.284 35 E C -1.118 175.484 176.600 0.003 0.000 1.016 35 E CA -0.608 55.793 56.400 0.001 0.000 0.817 35 E CB 1.131 30.832 29.700 0.001 0.000 1.080 35 E HN 0.491 nan 8.360 nan 0.000 0.397 36 V N 1.548 121.463 119.914 0.002 0.000 3.093 36 V HA 0.295 4.415 4.120 -0.000 0.000 0.320 36 V C 1.164 177.257 176.094 -0.001 0.000 1.093 36 V CA -0.688 61.615 62.300 0.005 0.000 1.016 36 V CB 1.327 33.155 31.823 0.009 0.000 1.096 36 V HN 0.680 nan 8.190 nan 0.000 0.452 37 T N 1.493 116.049 114.554 0.002 0.000 2.929 37 T HA -0.001 4.349 4.350 -0.000 0.000 0.271 37 T C 0.556 175.245 174.700 -0.018 0.000 1.085 37 T CA 2.174 64.257 62.100 -0.028 0.000 1.125 37 T CB -0.697 68.166 68.868 -0.008 0.000 0.874 37 T HN 0.940 nan 8.240 nan 0.000 0.494 38 N N -1.223 117.480 118.700 0.005 0.000 3.340 38 N HA 0.493 5.233 4.740 -0.000 0.000 0.234 38 N C -1.976 173.542 175.510 0.014 0.000 1.196 38 N CA 0.034 53.090 53.050 0.009 0.000 0.958 38 N CB 0.833 39.332 38.487 0.019 0.000 1.608 38 N HN 0.120 nan 8.380 nan 0.000 0.515 39 A N 0.492 123.319 122.820 0.013 0.000 2.602 39 A HA 0.843 5.163 4.320 -0.000 0.000 0.290 39 A C -1.299 176.294 177.584 0.015 0.000 1.114 39 A CA -0.526 51.520 52.037 0.015 0.000 0.683 39 A CB 1.208 20.215 19.000 0.012 0.000 1.281 39 A HN 0.505 nan 8.150 nan 0.000 0.416 40 T N 0.783 115.348 114.554 0.018 0.000 2.887 40 T HA 0.572 4.922 4.350 -0.000 0.000 0.288 40 T C -0.649 174.066 174.700 0.025 0.000 1.021 40 T CA -0.363 61.748 62.100 0.019 0.000 1.000 40 T CB 1.641 70.520 68.868 0.019 0.000 1.034 40 T HN 0.706 nan 8.240 nan 0.000 0.467 41 E N 1.469 121.684 120.200 0.025 0.000 2.313 41 E HA 0.293 4.643 4.350 -0.000 0.000 0.276 41 E C -0.057 176.571 176.600 0.046 0.000 1.031 41 E CA -0.330 56.090 56.400 0.033 0.000 0.857 41 E CB 0.434 30.150 29.700 0.027 0.000 1.040 41 E HN 0.560 nan 8.360 nan 0.000 0.408 42 L N 3.305 124.573 121.223 0.075 0.000 2.693 42 L HA 0.278 4.618 4.340 -0.000 0.000 0.235 42 L C -0.333 176.632 176.870 0.158 0.000 1.127 42 L CA -0.171 54.738 54.840 0.116 0.000 0.914 42 L CB 0.657 42.834 42.059 0.197 0.000 1.193 42 L HN 0.290 nan 8.230 nan 0.000 0.502 43 V N 0.828 120.809 119.914 0.111 0.000 2.334 43 V HA 0.205 4.325 4.120 -0.000 0.000 0.281 43 V C -0.013 176.120 176.094 0.065 0.000 1.016 43 V CA -0.585 61.778 62.300 0.105 0.000 0.832 43 V CB 1.479 33.333 31.823 0.051 0.000 0.999 43 V HN 0.146 nan 8.190 nan 0.000 0.439 44 Q N 3.813 123.653 119.800 0.067 0.000 2.271 44 Q HA 0.213 4.553 4.340 -0.000 0.000 0.273 44 Q C 0.538 176.570 176.000 0.054 0.000 1.051 44 Q CA 0.438 56.273 55.803 0.053 0.000 0.901 44 Q CB 1.030 29.800 28.738 0.052 0.000 1.174 44 Q HN 0.854 nan 8.270 nan 0.000 0.385 45 S N 1.361 117.088 115.700 0.045 0.000 2.902 45 S HA 0.472 4.941 4.470 -0.000 0.000 0.250 45 S C -0.806 173.820 174.600 0.043 0.000 1.046 45 S CA -0.119 58.108 58.200 0.045 0.000 1.069 45 S CB -0.234 62.984 63.200 0.031 0.000 0.967 45 S HN 0.533 nan 8.310 nan 0.000 0.530 46 S N -0.011 115.716 115.700 0.044 0.000 2.537 46 S HA 0.752 5.222 4.470 -0.000 0.000 0.271 46 S C -0.823 173.801 174.600 0.040 0.000 1.148 46 S CA -0.633 57.590 58.200 0.039 0.000 0.868 46 S CB 1.511 64.729 63.200 0.030 0.000 1.115 46 S HN 0.234 nan 8.310 nan 0.000 0.461 47 S N 0.308 116.031 115.700 0.038 0.000 2.621 47 S HA 0.625 5.095 4.470 -0.000 0.000 0.302 47 S C 1.460 176.078 174.600 0.031 0.000 1.093 47 S CA 0.090 58.313 58.200 0.038 0.000 1.017 47 S CB 1.271 64.495 63.200 0.039 0.000 1.077 47 S HN 1.185 nan 8.310 nan 0.000 0.517 48 T N 0.476 115.049 114.554 0.030 0.000 2.867 48 T HA 0.166 4.516 4.350 -0.000 0.000 0.268 48 T C 1.491 176.205 174.700 0.023 0.000 1.057 48 T CA 1.446 63.561 62.100 0.025 0.000 1.136 48 T CB -0.871 68.013 68.868 0.026 0.000 0.874 48 T HN 1.840 nan 8.240 nan 0.000 0.466 49 G N 0.717 109.532 108.800 0.025 0.000 2.157 49 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.239 49 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.239 49 G C -0.112 174.799 174.900 0.019 0.000 0.982 49 G CA 0.153 45.265 45.100 0.021 0.000 0.650 49 G HN 0.757 nan 8.290 nan 0.000 0.527 50 K N -0.291 120.122 120.400 0.022 0.000 2.468 50 K HA 0.607 4.926 4.320 -0.000 0.000 0.252 50 K C -0.257 176.358 176.600 0.025 0.000 0.932 50 K CA -0.967 55.331 56.287 0.019 0.000 0.794 50 K CB 2.151 34.661 32.500 0.018 0.000 1.241 50 K HN 0.117 nan 8.250 nan 0.000 0.428 51 I N 3.037 123.620 120.570 0.022 0.000 2.347 51 I HA 0.059 4.229 4.170 -0.000 0.000 0.294 51 I C 0.021 176.159 176.117 0.034 0.000 1.090 51 I CA -0.506 60.812 61.300 0.030 0.000 1.314 51 I CB 0.342 38.351 38.000 0.015 0.000 1.423 51 I HN 0.546 nan 8.210 nan 0.000 0.503 52 c N 5.847 124.476 118.600 0.047 0.000 2.653 52 c HA -0.012 4.558 4.570 -0.000 0.000 0.421 52 c C 1.642 175.762 174.090 0.051 0.000 1.334 52 c CA -0.572 55.783 56.329 0.044 0.000 1.885 52 c CB -0.464 42.074 42.510 0.046 0.000 2.645 52 c HN 0.792 nan 8.230 nan 0.000 0.601 53 N N 2.499 121.220 118.700 0.035 0.000 2.375 53 N HA 0.005 4.744 4.740 -0.000 0.000 0.220 53 N C -0.352 175.178 175.510 0.033 0.000 1.170 53 N CA 0.266 53.337 53.050 0.036 0.000 0.833 53 N CB -0.299 38.200 38.487 0.021 0.000 1.069 53 N HN 0.721 nan 8.380 nan 0.000 0.479 54 N N 0.023 118.739 118.700 0.027 0.000 2.431 54 N HA 0.167 4.907 4.740 -0.000 0.000 0.275 54 N C -2.760 172.716 175.510 -0.057 0.000 1.091 54 N CA -0.887 52.156 53.050 -0.012 0.000 0.922 54 N CB 2.880 41.360 38.487 -0.011 0.000 1.666 54 N HN -0.119 nan 8.380 nan 0.000 0.484 55 P HA 0.068 nan 4.420 nan 0.000 0.249 55 P C -0.431 176.742 177.300 -0.211 0.000 1.229 55 P CA 0.488 63.466 63.100 -0.203 0.000 0.788 55 P CB 0.280 31.841 31.700 -0.232 0.000 1.072 56 H N 0.585 119.709 119.070 0.091 0.000 2.481 56 H HA 0.262 4.819 4.556 0.001 0.000 0.339 56 H C 0.356 175.730 175.328 0.077 0.000 1.131 56 H CA -0.484 55.636 56.048 0.120 0.000 1.301 56 H CB 1.233 31.125 29.762 0.217 0.000 1.476 56 H HN -0.052 nan 8.280 nan 0.000 0.529 57 R N 3.014 123.625 120.500 0.186 0.000 2.351 57 R HA 0.084 4.424 4.340 -0.000 0.000 0.321 57 R C -0.267 176.106 176.300 0.123 0.000 1.182 57 R CA -0.540 55.635 56.100 0.126 0.000 1.011 57 R CB -0.429 29.938 30.300 0.112 0.000 1.048 57 R HN 0.351 nan 8.270 nan 0.000 0.490 58 I N 4.895 125.513 120.570 0.080 0.000 2.575 58 I HA 0.064 4.234 4.170 -0.000 0.000 0.285 58 I C 0.042 176.162 176.117 0.006 0.000 1.085 58 I CA -0.486 60.828 61.300 0.023 0.000 1.403 58 I CB 0.827 38.828 38.000 0.001 0.000 1.409 58 I HN 0.463 nan 8.210 nan 0.000 0.557 59 L N 6.370 127.548 121.223 -0.075 0.000 2.372 59 L HA 0.437 4.777 4.340 -0.000 0.000 0.274 59 L C -0.532 176.108 176.870 -0.384 0.000 0.988 59 L CA -0.306 54.444 54.840 -0.150 0.000 0.833 59 L CB 1.277 43.276 42.059 -0.100 0.000 1.236 59 L HN 0.454 nan 8.230 nan 0.000 0.410 60 D N 3.062 123.320 120.400 -0.237 0.000 2.317 60 D HA 0.274 4.914 4.640 -0.000 0.000 0.252 60 D C 1.021 177.148 176.300 -0.288 0.000 1.174 60 D CA 0.354 54.205 54.000 -0.249 0.000 0.866 60 D CB 2.078 42.816 40.800 -0.103 0.000 1.127 60 D HN 0.773 nan 8.370 nan 0.000 0.467 61 G N 3.723 112.217 108.800 -0.510 0.000 2.572 61 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.216 61 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.216 61 G C 1.439 176.334 174.900 -0.009 0.000 1.133 61 G CA 0.482 45.276 45.100 -0.511 0.000 0.791 61 G HN 0.757 nan 8.290 nan 0.000 0.538 62 I N 0.584 121.163 120.570 0.014 0.000 4.906 62 I HA -0.385 3.785 4.170 -0.000 0.000 0.038 62 I C 0.919 177.088 176.117 0.086 0.000 0.635 62 I CA 2.164 63.509 61.300 0.076 0.000 0.215 62 I CB -0.662 37.416 38.000 0.131 0.000 0.324 62 I HN 0.414 nan 8.210 nan 0.000 0.150 63 D N 1.521 121.997 120.400 0.127 0.000 2.615 63 D HA 0.338 4.978 4.640 -0.000 0.000 0.236 63 D C -0.666 175.634 176.300 0.000 0.000 1.233 63 D CA -0.128 53.930 54.000 0.097 0.000 0.829 63 D CB 0.008 40.926 40.800 0.196 0.000 1.024 63 D HN 0.310 nan 8.370 nan 0.000 0.490 64 c N 1.162 119.742 118.600 -0.033 0.000 2.345 64 c HA 0.710 5.279 4.570 -0.000 0.000 0.323 64 c C 0.743 174.755 174.090 -0.129 0.000 1.276 64 c CA -0.741 55.490 56.329 -0.164 0.000 1.543 64 c CB 0.802 43.170 42.510 -0.237 0.000 2.211 64 c HN 0.508 nan 8.230 nan 0.000 0.493 65 T N 0.692 115.178 114.554 -0.114 0.000 2.788 65 T HA 0.252 4.602 4.350 -0.000 0.000 0.287 65 T C 1.061 175.571 174.700 -0.316 0.000 1.007 65 T CA -0.484 61.544 62.100 -0.119 0.000 1.005 65 T CB 0.501 69.344 68.868 -0.043 0.000 1.012 65 T HN 0.508 nan 8.240 nan 0.000 0.530 66 L N 1.028 121.884 121.223 -0.611 0.000 2.046 66 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 66 L C 2.242 178.765 176.870 -0.578 0.000 1.077 66 L CA 1.510 55.749 54.840 -1.001 0.000 0.747 66 L CB -0.928 40.323 42.059 -1.346 0.000 0.896 66 L HN 0.725 nan 8.230 nan 0.000 0.432 67 I N 0.015 120.340 120.570 -0.409 0.000 2.179 67 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 67 I C 2.208 178.181 176.117 -0.239 0.000 1.088 67 I CA 1.359 62.463 61.300 -0.327 0.000 1.357 67 I CB -1.475 36.381 38.000 -0.240 0.000 1.051 67 I HN 0.336 nan 8.210 nan 0.000 0.409 68 D N 1.129 121.447 120.400 -0.136 0.000 2.123 68 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 68 D C 2.256 178.475 176.300 -0.135 0.000 0.992 68 D CA 1.628 55.569 54.000 -0.098 0.000 0.833 68 D CB -0.030 40.737 40.800 -0.056 0.000 0.954 68 D HN 0.319 nan 8.370 nan 0.000 0.455 69 A N 0.796 123.493 122.820 -0.205 0.000 1.908 69 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 69 A C 2.227 179.765 177.584 -0.076 0.000 1.181 69 A CA 1.176 53.129 52.037 -0.140 0.000 0.627 69 A CB -0.720 18.100 19.000 -0.300 0.000 0.818 69 A HN 0.265 nan 8.150 nan 0.000 0.445 70 L N -0.333 120.780 121.223 -0.185 0.000 2.005 70 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 70 L C 2.326 179.151 176.870 -0.074 0.000 1.072 70 L CA 1.742 56.471 54.840 -0.185 0.000 0.744 70 L CB -0.377 41.438 42.059 -0.406 0.000 0.895 70 L HN 0.389 nan 8.230 nan 0.000 0.433 71 L N -0.259 120.849 121.223 -0.192 0.000 2.083 71 L HA -0.000 4.339 4.340 -0.000 0.000 0.209 71 L C 1.378 178.229 176.870 -0.031 0.000 1.083 71 L CA 0.976 55.667 54.840 -0.248 0.000 0.752 71 L CB -0.846 40.811 42.059 -0.670 0.000 0.899 71 L HN 0.669 nan 8.230 nan 0.000 0.433 72 G N 0.540 109.366 108.800 0.043 0.000 2.309 72 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.183 72 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.183 72 G C -0.121 174.856 174.900 0.128 0.000 1.063 72 G CA -0.106 45.044 45.100 0.082 0.000 0.768 72 G HN 0.321 nan 8.290 nan 0.000 0.490 73 D N 0.281 120.762 120.400 0.135 0.000 2.493 73 D HA 0.132 4.772 4.640 -0.000 0.000 0.240 73 D C -0.085 176.213 176.300 -0.002 0.000 1.142 73 D CA -0.884 53.140 54.000 0.040 0.000 0.872 73 D CB 1.115 41.942 40.800 0.045 0.000 1.173 73 D HN 0.153 nan 8.370 nan 0.000 0.467 74 P HA -0.217 nan 4.420 nan 0.000 0.217 74 P C 1.267 178.615 177.300 0.079 0.000 1.162 74 P CA 1.758 64.883 63.100 0.042 0.000 0.901 74 P CB -0.252 31.479 31.700 0.051 0.000 0.793 75 H N -1.626 117.462 119.070 0.030 0.000 2.545 75 H HA 0.030 4.586 4.556 -0.000 0.000 0.282 75 H C 0.459 175.813 175.328 0.044 0.000 1.020 75 H CA 0.951 57.022 56.048 0.039 0.000 1.243 75 H CB -0.869 28.924 29.762 0.053 0.000 1.377 75 H HN 0.140 nan 8.280 nan 0.000 0.581 76 c N 1.402 119.843 118.600 -0.266 0.000 2.780 76 c HA 0.139 4.709 4.570 -0.000 0.000 0.287 76 c C 1.620 175.762 174.090 0.086 0.000 1.288 76 c CA -0.540 55.732 56.329 -0.095 0.000 1.713 76 c CB -0.382 42.035 42.510 -0.155 0.000 1.955 76 c HN 0.489 nan 8.230 nan 0.000 0.613 77 D N 1.422 121.833 120.400 0.019 0.000 2.351 77 D HA -0.082 4.557 4.640 -0.000 0.000 0.216 77 D C 1.992 178.282 176.300 -0.017 0.000 0.968 77 D CA 0.892 54.907 54.000 0.024 0.000 0.899 77 D CB 0.213 41.021 40.800 0.014 0.000 0.907 77 D HN 0.336 nan 8.370 nan 0.000 0.514 78 V N 0.431 120.273 119.914 -0.120 0.000 2.469 78 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 78 V C 1.752 177.647 176.094 -0.331 0.000 1.064 78 V CA 1.260 63.384 62.300 -0.293 0.000 1.066 78 V CB -0.708 30.789 31.823 -0.542 0.000 0.667 78 V HN 0.130 nan 8.190 nan 0.000 0.461 79 F N -0.129 119.830 119.950 0.016 0.000 2.804 79 F HA 0.156 4.682 4.527 -0.001 0.000 0.303 79 F C 1.379 177.237 175.800 0.096 0.000 1.154 79 F CA -0.247 57.790 58.000 0.063 0.000 1.401 79 F CB -0.694 38.353 39.000 0.078 0.000 1.106 79 F HN 0.214 nan 8.300 nan 0.000 0.568 80 Q N 1.072 120.973 119.800 0.168 0.000 2.300 80 Q HA -0.049 4.291 4.340 -0.000 0.000 0.280 80 Q C 0.330 176.425 176.000 0.157 0.000 1.033 80 Q CA 0.156 56.049 55.803 0.150 0.000 0.903 80 Q CB 0.117 28.901 28.738 0.076 0.000 1.195 80 Q HN 0.231 nan 8.270 nan 0.000 0.386 81 N N 0.714 119.530 118.700 0.192 0.000 2.741 81 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 81 N C -0.565 175.053 175.510 0.180 0.000 1.112 81 N CA 0.988 54.137 53.050 0.165 0.000 0.750 81 N CB -0.493 38.052 38.487 0.097 0.000 1.119 81 N HN 0.548 nan 8.380 nan 0.000 0.561 82 E N -0.190 120.174 120.200 0.273 0.000 2.397 82 E HA 0.440 4.790 4.350 -0.000 0.000 0.254 82 E C 0.172 176.969 176.600 0.328 0.000 1.231 82 E CA 0.354 56.941 56.400 0.312 0.000 0.954 82 E CB 0.763 30.727 29.700 0.440 0.000 1.024 82 E HN 0.132 nan 8.360 nan 0.000 0.481 83 T N 0.857 115.598 114.554 0.311 0.000 3.041 83 T HA 0.519 4.868 4.350 -0.000 0.000 0.321 83 T C -1.833 172.991 174.700 0.206 0.000 1.184 83 T CA -0.676 61.470 62.100 0.076 0.000 1.050 83 T CB 0.293 69.155 68.868 -0.010 0.000 1.159 83 T HN 0.471 nan 8.240 nan 0.000 0.469 84 W N 2.862 124.207 121.300 0.075 0.000 3.118 84 W HA 0.719 5.379 4.660 -0.001 0.000 0.328 84 W C -0.252 176.291 176.519 0.040 0.000 1.239 84 W CA -0.837 56.542 57.345 0.057 0.000 1.176 84 W CB 0.516 30.026 29.460 0.084 0.000 1.433 84 W HN 0.335 nan 8.180 nan 0.000 0.562 85 D N 0.470 120.982 120.400 0.187 0.000 2.269 85 D HA 0.074 4.714 4.640 -0.000 0.000 0.220 85 D C -0.382 175.980 176.300 0.103 0.000 0.962 85 D CA 0.981 55.062 54.000 0.134 0.000 0.884 85 D CB 0.508 41.422 40.800 0.191 0.000 1.023 85 D HN 0.213 nan 8.370 nan 0.000 0.484 86 L N 0.654 121.910 121.223 0.055 0.000 2.376 86 L HA 0.376 4.715 4.340 -0.000 0.000 0.275 86 L C -1.439 175.436 176.870 0.007 0.000 0.987 86 L CA -0.796 53.953 54.840 -0.152 0.000 0.828 86 L CB 1.554 43.323 42.059 -0.482 0.000 1.249 86 L HN -0.207 nan 8.230 nan 0.000 0.409 87 F N 5.591 125.364 119.950 -0.296 0.000 2.411 87 F HA 0.608 5.135 4.527 -0.000 0.000 0.350 87 F C -0.480 175.116 175.800 -0.339 0.000 1.114 87 F CA -0.461 57.214 58.000 -0.541 0.000 1.135 87 F CB 1.130 39.444 39.000 -1.142 0.000 1.120 87 F HN 0.231 nan 8.300 nan 0.000 0.495 88 V N 6.273 125.993 119.914 -0.325 0.000 2.350 88 V HA 0.216 4.336 4.120 -0.000 0.000 0.276 88 V C -0.267 175.755 176.094 -0.121 0.000 1.028 88 V CA -0.705 61.500 62.300 -0.158 0.000 0.860 88 V CB 1.149 32.877 31.823 -0.159 0.000 0.990 88 V HN 0.700 nan 8.190 nan 0.000 0.453 89 E N 4.829 125.046 120.200 0.029 0.000 2.227 89 E HA 0.450 4.800 4.350 -0.000 0.000 0.282 89 E C -0.536 176.065 176.600 0.001 0.000 1.015 89 E CA -0.824 55.606 56.400 0.049 0.000 0.823 89 E CB 1.339 31.071 29.700 0.053 0.000 1.081 89 E HN 0.432 nan 8.360 nan 0.000 0.396 90 R N 0.961 121.462 120.500 0.001 0.000 2.536 90 R HA 0.142 4.482 4.340 -0.000 0.000 0.279 90 R C 1.104 177.418 176.300 0.023 0.000 1.001 90 R CA -0.320 55.785 56.100 0.008 0.000 1.027 90 R CB 1.117 31.426 30.300 0.015 0.000 1.096 90 R HN 0.654 nan 8.270 nan 0.000 0.502 91 S N 1.085 116.798 115.700 0.022 0.000 2.423 91 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 91 S C 1.126 175.754 174.600 0.046 0.000 1.014 91 S CA 1.099 59.314 58.200 0.025 0.000 0.965 91 S CB -0.125 63.085 63.200 0.017 0.000 0.785 91 S HN 0.607 nan 8.310 nan 0.000 0.495 92 K N 2.048 122.487 120.400 0.064 0.000 2.444 92 K HA 0.552 4.871 4.320 -0.000 0.000 0.193 92 K C 0.532 177.241 176.600 0.182 0.000 1.024 92 K CA 0.353 56.703 56.287 0.105 0.000 1.077 92 K CB -0.475 32.082 32.500 0.095 0.000 0.833 92 K HN 0.343 nan 8.250 nan 0.000 0.517 93 A N 1.358 124.256 122.820 0.130 0.000 2.483 93 A HA 0.428 4.748 4.320 -0.000 0.000 0.238 93 A C -0.245 177.440 177.584 0.167 0.000 1.070 93 A CA -0.269 51.833 52.037 0.109 0.000 0.770 93 A CB -0.399 18.620 19.000 0.032 0.000 1.008 93 A HN 0.494 nan 8.150 nan 0.000 0.497 94 F N -0.564 119.460 119.950 0.123 0.000 2.629 94 F HA 0.784 5.310 4.527 -0.000 0.000 0.316 94 F C -0.128 175.787 175.800 0.191 0.000 1.081 94 F CA -0.903 57.148 58.000 0.085 0.000 0.954 94 F CB 1.214 40.212 39.000 -0.002 0.000 1.337 94 F HN 0.377 nan 8.300 nan 0.000 0.474 95 S N 0.738 116.590 115.700 0.255 0.000 2.593 95 S HA 0.468 4.938 4.470 -0.000 0.000 0.297 95 S C -0.774 174.025 174.600 0.332 0.000 1.112 95 S CA -0.874 57.482 58.200 0.259 0.000 1.043 95 S CB 1.374 64.741 63.200 0.279 0.000 1.054 95 S HN 0.854 nan 8.310 nan 0.000 0.516 96 N N -0.077 118.798 118.700 0.291 0.000 2.635 96 N HA 0.275 5.015 4.740 -0.000 0.000 0.252 96 N C -1.093 174.496 175.510 0.131 0.000 1.589 96 N CA -0.058 53.135 53.050 0.239 0.000 0.828 96 N CB 0.487 39.178 38.487 0.339 0.000 1.403 96 N HN 0.623 nan 8.380 nan 0.000 0.518 97 c N -0.126 118.517 118.600 0.072 0.000 3.221 97 c HA 0.472 5.041 4.570 -0.000 0.000 0.371 97 c C -0.880 173.193 174.090 -0.027 0.000 2.951 97 c CA -0.406 55.863 56.329 -0.101 0.000 1.273 97 c CB 0.184 42.435 42.510 -0.430 0.000 3.371 97 c HN 0.434 nan 8.230 nan 0.000 0.457 98 Y N 3.402 123.558 120.300 -0.240 0.000 2.511 98 Y HA 0.303 4.852 4.550 -0.001 0.000 0.332 98 Y C -1.666 174.375 175.900 0.235 0.000 1.177 98 Y CA -0.594 57.529 58.100 0.038 0.000 1.422 98 Y CB 0.681 39.197 38.460 0.092 0.000 1.271 98 Y HN 0.434 nan 8.280 nan 0.000 0.550 99 P HA 0.000 nan 4.420 nan 0.000 0.267 99 P C -1.685 175.863 177.300 0.414 0.000 1.209 99 P CA 0.639 63.852 63.100 0.189 0.000 0.763 99 P CB 0.038 31.714 31.700 -0.041 0.000 0.816 100 Y N 0.929 121.332 120.300 0.171 0.000 2.581 100 Y HA 0.689 5.239 4.550 -0.001 0.000 0.345 100 Y C -0.892 175.032 175.900 0.041 0.000 1.036 100 Y CA -1.493 56.681 58.100 0.124 0.000 1.042 100 Y CB 1.564 40.063 38.460 0.065 0.000 1.289 100 Y HN 0.325 nan 8.280 nan 0.000 0.471 101 D N 0.623 121.012 120.400 -0.019 0.000 2.527 101 D HA 0.514 5.154 4.640 -0.000 0.000 0.233 101 D C -1.541 174.752 176.300 -0.011 0.000 1.063 101 D CA -0.784 53.125 54.000 -0.152 0.000 0.880 101 D CB 2.706 43.433 40.800 -0.122 0.000 1.457 101 D HN 0.506 nan 8.370 nan 0.000 0.475 102 V N 1.424 121.336 119.914 -0.004 0.000 2.326 102 V HA 0.307 4.427 4.120 -0.000 0.000 0.281 102 V C -2.413 173.645 176.094 -0.060 0.000 1.015 102 V CA -1.513 60.783 62.300 -0.008 0.000 0.823 102 V CB 1.028 32.936 31.823 0.141 0.000 1.009 102 V HN 0.458 nan 8.190 nan 0.000 0.436 103 P HA 0.180 nan 4.420 nan 0.000 0.267 103 P C 0.171 177.431 177.300 -0.066 0.000 1.209 103 P CA 0.359 63.384 63.100 -0.125 0.000 0.763 103 P CB 0.255 31.850 31.700 -0.175 0.000 0.816 104 D N 2.063 122.471 120.400 0.013 0.000 2.699 104 D HA -0.267 4.373 4.640 -0.000 0.000 0.239 104 D C 0.371 176.716 176.300 0.075 0.000 1.136 104 D CA 0.461 54.499 54.000 0.063 0.000 0.668 104 D CB -1.480 39.378 40.800 0.097 0.000 1.060 104 D HN 0.441 nan 8.370 nan 0.000 0.429 105 Y N 0.211 120.475 120.300 -0.059 0.000 2.139 105 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 105 Y C 2.195 178.041 175.900 -0.090 0.000 1.179 105 Y CA 2.987 61.038 58.100 -0.082 0.000 1.161 105 Y CB -0.515 37.887 38.460 -0.096 0.000 0.970 105 Y HN 0.271 nan 8.280 nan 0.000 0.511 106 A N -1.209 121.686 122.820 0.125 0.000 1.930 106 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 106 A C 2.403 179.942 177.584 -0.076 0.000 1.175 106 A CA 1.795 53.858 52.037 0.043 0.000 0.627 106 A CB -0.990 18.052 19.000 0.070 0.000 0.815 106 A HN 0.476 nan 8.150 nan 0.000 0.443 107 S N -0.455 115.214 115.700 -0.052 0.000 2.406 107 S HA 0.008 4.477 4.470 -0.000 0.000 0.228 107 S C 1.804 176.230 174.600 -0.289 0.000 1.020 107 S CA 0.821 58.965 58.200 -0.093 0.000 0.965 107 S CB -0.294 62.937 63.200 0.052 0.000 0.798 107 S HN 0.516 nan 8.310 nan 0.000 0.488 108 L N 1.165 122.168 121.223 -0.367 0.000 2.056 108 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 108 L C 2.716 179.263 176.870 -0.539 0.000 1.078 108 L CA 1.264 55.748 54.840 -0.594 0.000 0.749 108 L CB -0.340 41.397 42.059 -0.535 0.000 0.901 108 L HN 0.274 nan 8.230 nan 0.000 0.433 109 R N -0.927 119.250 120.500 -0.538 0.000 2.105 109 R HA -0.205 4.134 4.340 -0.000 0.000 0.239 109 R C 2.485 178.592 176.300 -0.322 0.000 1.135 109 R CA 1.847 57.666 56.100 -0.469 0.000 0.967 109 R CB -0.118 29.926 30.300 -0.427 0.000 0.861 109 R HN 0.232 nan 8.270 nan 0.000 0.442 110 S N 0.172 115.715 115.700 -0.261 0.000 2.345 110 S HA -0.030 4.440 4.470 -0.000 0.000 0.219 110 S C 1.955 176.436 174.600 -0.199 0.000 1.031 110 S CA 0.963 59.054 58.200 -0.181 0.000 0.984 110 S CB -0.175 62.947 63.200 -0.130 0.000 0.874 110 S HN 0.337 nan 8.310 nan 0.000 0.451 111 L N 1.992 123.035 121.223 -0.298 0.000 2.013 111 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 111 L C 2.626 179.355 176.870 -0.235 0.000 1.073 111 L CA 1.758 56.415 54.840 -0.305 0.000 0.753 111 L CB -1.303 40.452 42.059 -0.507 0.000 0.890 111 L HN 0.410 nan 8.230 nan 0.000 0.432 112 V N -2.574 117.178 119.914 -0.271 0.000 2.488 112 V HA 0.005 4.125 4.120 -0.000 0.000 0.246 112 V C 2.684 178.808 176.094 0.050 0.000 1.046 112 V CA 1.209 63.416 62.300 -0.155 0.000 1.053 112 V CB -0.992 30.678 31.823 -0.254 0.000 0.679 112 V HN 0.273 nan 8.190 nan 0.000 0.458 113 A N 1.048 123.862 122.820 -0.010 0.000 1.940 113 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 113 A C 2.393 180.111 177.584 0.224 0.000 1.176 113 A CA 2.472 54.601 52.037 0.153 0.000 0.631 113 A CB -0.893 18.088 19.000 -0.032 0.000 0.814 113 A HN 0.642 nan 8.150 nan 0.000 0.446 114 S N -0.795 114.940 115.700 0.059 0.000 2.446 114 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 114 S C 2.136 176.719 174.600 -0.028 0.000 1.016 114 S CA 0.951 59.169 58.200 0.030 0.000 0.943 114 S CB -0.188 63.008 63.200 -0.007 0.000 0.786 114 S HN 0.649 nan 8.310 nan 0.000 0.508 115 S N 0.818 116.483 115.700 -0.058 0.000 2.382 115 S HA 0.002 4.472 4.470 -0.000 0.000 0.228 115 S C 1.815 176.255 174.600 -0.267 0.000 1.027 115 S CA 1.628 59.756 58.200 -0.121 0.000 0.991 115 S CB -0.724 62.416 63.200 -0.100 0.000 0.823 115 S HN 0.840 nan 8.310 nan 0.000 0.469 116 G N -0.392 108.134 108.800 -0.457 0.000 2.179 116 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 116 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 116 G C 0.341 174.339 174.900 -1.504 0.000 0.977 116 G CA 0.809 45.191 45.100 -1.196 0.000 0.641 116 G HN 0.908 nan 8.290 nan 0.000 0.533 117 T N -0.873 113.201 114.554 -0.800 0.000 2.900 117 T HA 0.621 4.970 4.350 -0.000 0.000 0.295 117 T C -0.056 174.631 174.700 -0.022 0.000 1.044 117 T CA -0.507 61.340 62.100 -0.422 0.000 0.995 117 T CB 1.331 70.074 68.868 -0.209 0.000 1.072 117 T HN 0.354 nan 8.240 nan 0.000 0.473 118 L N 2.905 124.259 121.223 0.219 0.000 2.857 118 L HA 0.452 4.792 4.340 -0.000 0.000 0.249 118 L C 0.623 177.733 176.870 0.399 0.000 1.172 118 L CA 0.234 55.328 54.840 0.423 0.000 0.980 118 L CB -0.282 42.066 42.059 0.481 0.000 1.299 118 L HN 0.726 nan 8.230 nan 0.000 0.535 119 E N 0.258 120.588 120.200 0.216 0.000 2.606 119 E HA -0.066 4.284 4.350 -0.000 0.000 0.248 119 E C -0.790 175.838 176.600 0.046 0.000 1.005 119 E CA 0.477 56.937 56.400 0.100 0.000 0.946 119 E CB 0.230 29.930 29.700 0.000 0.000 0.928 119 E HN 0.074 nan 8.360 nan 0.000 0.494 120 F N 4.160 123.983 119.950 -0.213 0.000 2.480 120 F HA 0.493 5.019 4.527 -0.001 0.000 0.329 120 F C -0.667 174.889 175.800 -0.406 0.000 1.091 120 F CA -0.818 56.892 58.000 -0.482 0.000 0.972 120 F CB 0.830 39.505 39.000 -0.543 0.000 1.150 120 F HN 0.261 nan 8.300 nan 0.000 0.467 121 I N 4.595 124.482 120.570 -1.138 0.000 2.418 121 I HA 0.227 4.397 4.170 -0.000 0.000 0.287 121 I C -0.456 175.141 176.117 -0.867 0.000 1.008 121 I CA -0.538 60.251 61.300 -0.851 0.000 1.104 121 I CB 2.099 39.444 38.000 -1.092 0.000 1.264 121 I HN 0.522 nan 8.210 nan 0.000 0.438 122 T N 5.723 120.114 114.554 -0.271 0.000 2.884 122 T HA 0.236 4.586 4.350 -0.000 0.000 0.298 122 T C -0.147 174.554 174.700 0.001 0.000 0.998 122 T CA -0.274 61.823 62.100 -0.005 0.000 1.124 122 T CB 0.619 69.589 68.868 0.169 0.000 0.931 122 T HN 0.482 nan 8.240 nan 0.000 0.531 123 E N 0.712 121.000 120.200 0.147 0.000 2.244 123 E HA 0.482 4.832 4.350 -0.000 0.000 0.266 123 E C 0.190 176.848 176.600 0.097 0.000 0.914 123 E CA -0.968 55.487 56.400 0.091 0.000 0.794 123 E CB 1.571 31.314 29.700 0.071 0.000 1.210 123 E HN 0.702 nan 8.360 nan 0.000 0.414 124 G N 2.453 111.217 108.800 -0.060 0.000 2.865 124 G HA2 0.233 4.193 3.960 -0.000 0.000 0.292 124 G HA3 0.233 4.193 3.960 -0.000 0.000 0.292 124 G C -0.699 174.095 174.900 -0.178 0.000 0.800 124 G CA -0.183 44.890 45.100 -0.045 0.000 1.838 124 G HN 0.214 nan 8.290 nan 0.000 0.535 125 F N 1.009 120.905 119.950 -0.090 0.000 2.396 125 F HA 0.344 4.871 4.527 -0.001 0.000 0.343 125 F C 1.038 176.519 175.800 -0.531 0.000 1.104 125 F CA -0.105 57.672 58.000 -0.371 0.000 1.161 125 F CB 1.896 40.639 39.000 -0.427 0.000 1.146 125 F HN 0.064 nan 8.300 nan 0.000 0.522 126 T N 3.090 117.367 114.554 -0.461 0.000 2.770 126 T HA 0.180 4.529 4.350 -0.000 0.000 0.297 126 T C -0.951 173.486 174.700 -0.439 0.000 0.997 126 T CA -0.459 61.442 62.100 -0.333 0.000 0.949 126 T CB -0.002 68.757 68.868 -0.182 0.000 0.941 126 T HN 0.391 nan 8.240 nan 0.000 0.457 127 W N 3.126 124.464 121.300 0.064 0.000 2.360 127 W HA 0.304 4.964 4.660 -0.001 0.000 0.344 127 W C 0.338 176.842 176.519 -0.026 0.000 1.025 127 W CA -0.857 56.498 57.345 0.015 0.000 1.480 127 W CB 0.150 29.615 29.460 0.008 0.000 1.350 127 W HN 0.402 nan 8.180 nan 0.000 0.382 128 T N 2.488 117.102 114.554 0.100 0.000 2.737 128 T HA 0.412 4.761 4.350 -0.000 0.000 0.296 128 T C 1.020 175.726 174.700 0.011 0.000 0.922 128 T CA 0.585 62.708 62.100 0.038 0.000 1.079 128 T CB 0.847 69.717 68.868 0.003 0.000 0.892 128 T HN 0.823 nan 8.240 nan 0.000 0.514 129 G N 2.174 110.969 108.800 -0.009 0.000 2.163 129 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.213 129 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.213 129 G C 0.062 174.894 174.900 -0.112 0.000 0.991 129 G CA -0.114 44.956 45.100 -0.049 0.000 0.653 129 G HN 1.136 nan 8.290 nan 0.000 0.518 130 V N -2.677 117.169 119.914 -0.112 0.000 3.074 130 V HA 0.903 5.023 4.120 -0.000 0.000 0.314 130 V C 0.265 176.317 176.094 -0.070 0.000 1.117 130 V CA -0.506 61.687 62.300 -0.179 0.000 1.014 130 V CB 1.697 33.309 31.823 -0.352 0.000 1.057 130 V HN 0.345 nan 8.190 nan 0.000 0.438 131 T N 2.821 117.333 114.554 -0.070 0.000 2.739 131 T HA 0.332 4.682 4.350 -0.000 0.000 0.298 131 T C 0.031 174.698 174.700 -0.055 0.000 0.929 131 T CA 0.069 62.136 62.100 -0.056 0.000 1.014 131 T CB 0.261 69.079 68.868 -0.083 0.000 0.914 131 T HN 0.778 nan 8.240 nan 0.000 0.509 132 Q N 2.097 121.890 119.800 -0.012 0.000 2.407 132 Q HA 0.197 4.536 4.340 -0.000 0.000 0.214 132 Q C 0.454 176.439 176.000 -0.026 0.000 1.043 132 Q CA -0.507 55.297 55.803 0.000 0.000 0.983 132 Q CB 0.269 29.059 28.738 0.087 0.000 1.211 132 Q HN 0.658 nan 8.270 nan 0.000 0.564 133 N N -1.557 117.140 118.700 -0.006 0.000 2.782 133 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 133 N C -0.378 175.095 175.510 -0.062 0.000 1.101 133 N CA 0.738 53.790 53.050 0.002 0.000 0.764 133 N CB -1.385 37.117 38.487 0.024 0.000 1.122 133 N HN 0.684 nan 8.380 nan 0.000 0.561 134 G N -1.178 107.524 108.800 -0.163 0.000 2.630 134 G HA2 0.485 4.444 3.960 -0.000 0.000 0.236 134 G HA3 0.485 4.444 3.960 -0.000 0.000 0.236 134 G C 0.724 175.484 174.900 -0.234 0.000 1.248 134 G CA 0.286 45.182 45.100 -0.339 0.000 0.844 134 G HN 0.450 nan 8.290 nan 0.000 0.588 135 G N -1.426 107.249 108.800 -0.209 0.000 2.870 135 G HA2 0.724 4.684 3.960 -0.000 0.000 0.299 135 G HA3 0.724 4.684 3.960 -0.000 0.000 0.299 135 G C -0.936 174.048 174.900 0.140 0.000 1.324 135 G CA 0.410 45.550 45.100 0.067 0.000 0.808 135 G HN 1.461 nan 8.290 nan 0.000 0.535 136 S N -1.892 113.996 115.700 0.314 0.000 2.596 136 S HA 0.360 4.830 4.470 -0.000 0.000 0.270 136 S C 0.222 174.952 174.600 0.217 0.000 1.155 136 S CA -0.361 58.040 58.200 0.336 0.000 0.827 136 S CB 1.650 65.292 63.200 0.736 0.000 1.130 136 S HN 0.545 nan 8.310 nan 0.000 0.467 137 N N 1.146 119.933 118.700 0.144 0.000 2.457 137 N HA 0.173 4.913 4.740 -0.000 0.000 0.180 137 N C 1.542 177.089 175.510 0.062 0.000 1.050 137 N CA 1.079 54.178 53.050 0.081 0.000 0.906 137 N CB -0.109 38.406 38.487 0.047 0.000 0.968 137 N HN 0.687 nan 8.380 nan 0.000 0.445 138 A N -1.001 121.858 122.820 0.065 0.000 2.216 138 A HA 0.019 4.339 4.320 -0.000 0.000 0.214 138 A C 0.924 178.525 177.584 0.029 0.000 1.160 138 A CA 0.489 52.523 52.037 -0.005 0.000 0.725 138 A CB -0.417 18.508 19.000 -0.125 0.000 0.784 138 A HN 0.423 nan 8.150 nan 0.000 0.472 139 c N 1.829 120.475 118.600 0.076 0.000 3.335 139 c HA 0.379 4.949 4.570 -0.000 0.000 0.217 139 c C -0.504 173.615 174.090 0.047 0.000 1.330 139 c CA -1.295 55.048 56.329 0.022 0.000 1.470 139 c CB -0.998 41.494 42.510 -0.029 0.000 1.806 139 c HN 0.265 nan 8.230 nan 0.000 0.468 140 K N 2.691 123.119 120.400 0.047 0.000 2.412 140 K HA 0.174 4.494 4.320 -0.000 0.000 0.284 140 K C 0.194 176.823 176.600 0.049 0.000 1.046 140 K CA 0.346 56.663 56.287 0.051 0.000 0.999 140 K CB 0.522 33.048 32.500 0.044 0.000 0.941 140 K HN 0.631 nan 8.250 nan 0.000 0.474 141 R N 2.057 122.587 120.500 0.051 0.000 2.369 141 R HA 0.214 4.554 4.340 -0.000 0.000 0.310 141 R C 0.856 177.182 176.300 0.043 0.000 1.141 141 R CA 0.187 56.316 56.100 0.048 0.000 1.116 141 R CB 0.444 30.775 30.300 0.051 0.000 1.135 141 R HN 0.962 nan 8.270 nan 0.000 0.529 142 G N 4.237 113.063 108.800 0.044 0.000 2.536 142 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.280 142 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.280 142 G C -1.115 173.805 174.900 0.034 0.000 1.152 142 G CA -0.035 45.087 45.100 0.037 0.000 0.970 142 G HN 0.467 nan 8.290 nan 0.000 0.549 143 P HA 0.156 nan 4.420 nan 0.000 0.219 143 P C 1.207 178.524 177.300 0.027 0.000 1.150 143 P CA 2.205 65.320 63.100 0.025 0.000 0.814 143 P CB -0.307 31.406 31.700 0.021 0.000 0.787 144 G N -0.069 108.749 108.800 0.030 0.000 2.502 144 G HA2 0.366 4.326 3.960 -0.000 0.000 0.305 144 G HA3 0.366 4.326 3.960 -0.000 0.000 0.305 144 G C -0.542 174.383 174.900 0.042 0.000 1.190 144 G CA -0.278 44.841 45.100 0.031 0.000 0.933 144 G HN 0.007 nan 8.290 nan 0.000 0.503 145 S N -1.079 114.647 115.700 0.044 0.000 2.565 145 S HA 0.639 5.108 4.470 -0.000 0.000 0.276 145 S C 0.659 175.307 174.600 0.080 0.000 1.326 145 S CA 0.265 58.503 58.200 0.064 0.000 1.045 145 S CB 1.332 64.564 63.200 0.055 0.000 0.918 145 S HN 1.100 nan 8.310 nan 0.000 0.505 146 G N 0.362 109.233 108.800 0.120 0.000 2.846 146 G HA2 0.755 4.715 3.960 -0.000 0.000 0.299 146 G HA3 0.755 4.715 3.960 -0.000 0.000 0.299 146 G C -1.758 173.304 174.900 0.270 0.000 1.242 146 G CA -0.401 44.788 45.100 0.148 0.000 0.800 146 G HN 0.501 nan 8.290 nan 0.000 0.538 147 F N -1.802 118.140 119.950 -0.013 0.000 3.090 147 F HA 0.687 5.214 4.527 -0.000 0.000 0.324 147 F C -1.169 174.535 175.800 -0.160 0.000 1.189 147 F CA -1.811 56.134 58.000 -0.091 0.000 0.907 147 F CB 0.837 39.889 39.000 0.087 0.000 1.445 147 F HN 0.390 nan 8.300 nan 0.000 0.500 148 F N 1.885 121.639 119.950 -0.328 0.000 2.578 148 F HA 0.131 4.657 4.527 -0.001 0.000 0.376 148 F C 1.647 177.426 175.800 -0.035 0.000 1.085 148 F CA 0.661 58.516 58.000 -0.242 0.000 1.260 148 F CB 0.509 39.256 39.000 -0.422 0.000 1.095 148 F HN 0.408 nan 8.300 nan 0.000 0.573 149 S N 1.963 117.728 115.700 0.108 0.000 2.584 149 S HA -0.068 4.402 4.470 -0.000 0.000 0.240 149 S C 1.340 175.925 174.600 -0.026 0.000 0.975 149 S CA 0.483 58.712 58.200 0.049 0.000 0.949 149 S CB -0.184 63.017 63.200 0.002 0.000 0.761 149 S HN 0.604 nan 8.310 nan 0.000 0.536 150 R N -0.056 120.433 120.500 -0.019 0.000 2.509 150 R HA 0.504 4.844 4.340 -0.000 0.000 0.297 150 R C -0.142 176.202 176.300 0.073 0.000 0.951 150 R CA -0.047 55.958 56.100 -0.158 0.000 1.103 150 R CB -0.047 30.071 30.300 -0.302 0.000 1.283 150 R HN 0.396 nan 8.270 nan 0.000 0.534 151 L N 0.108 121.447 121.223 0.193 0.000 2.304 151 L HA 0.455 4.795 4.340 -0.000 0.000 0.268 151 L C -0.121 176.932 176.870 0.305 0.000 1.010 151 L CA -0.776 54.222 54.840 0.264 0.000 0.813 151 L CB 1.815 44.056 42.059 0.302 0.000 1.315 151 L HN -0.033 nan 8.230 nan 0.000 0.445 152 N N 0.193 119.016 118.700 0.205 0.000 2.549 152 N HA 0.146 4.886 4.740 -0.000 0.000 0.281 152 N C -1.558 173.972 175.510 0.033 0.000 1.084 152 N CA -0.633 52.486 53.050 0.114 0.000 0.862 152 N CB 1.060 39.578 38.487 0.052 0.000 1.333 152 N HN 0.435 nan 8.380 nan 0.000 0.523 153 W N 6.124 127.264 121.300 -0.267 0.000 2.419 153 W HA 0.319 4.979 4.660 -0.001 0.000 0.312 153 W C -1.432 174.942 176.519 -0.243 0.000 1.323 153 W CA -0.513 56.606 57.345 -0.377 0.000 1.293 153 W CB 0.170 29.159 29.460 -0.785 0.000 1.324 153 W HN 0.353 nan 8.180 nan 0.000 0.512 154 L N 6.216 127.576 121.223 0.229 0.000 2.295 154 L HA 0.469 4.809 4.340 -0.000 0.000 0.285 154 L C 0.565 177.618 176.870 0.304 0.000 1.035 154 L CA -0.182 54.718 54.840 0.101 0.000 0.806 154 L CB 1.627 43.661 42.059 -0.042 0.000 1.214 154 L HN 0.360 nan 8.230 nan 0.000 0.426 155 T N 0.875 115.498 114.554 0.116 0.000 2.916 155 T HA 0.498 4.847 4.350 -0.000 0.000 0.292 155 T C -0.374 174.416 174.700 0.151 0.000 1.055 155 T CA -1.168 60.994 62.100 0.103 0.000 1.009 155 T CB 1.912 70.641 68.868 -0.233 0.000 1.118 155 T HN 0.430 nan 8.240 nan 0.000 0.497 156 K N 0.960 121.493 120.400 0.220 0.000 2.436 156 K HA 0.210 4.530 4.320 -0.000 0.000 0.275 156 K C -0.279 176.328 176.600 0.012 0.000 0.999 156 K CA -0.017 56.375 56.287 0.174 0.000 0.980 156 K CB 0.873 33.495 32.500 0.204 0.000 0.919 156 K HN 0.523 nan 8.250 nan 0.000 0.484 157 S N 1.575 117.258 115.700 -0.028 0.000 2.541 157 S HA 0.544 5.014 4.470 -0.000 0.000 0.283 157 S C 0.683 175.275 174.600 -0.013 0.000 1.196 157 S CA 0.609 58.789 58.200 -0.032 0.000 1.062 157 S CB 0.320 63.495 63.200 -0.042 0.000 1.009 157 S HN 0.994 nan 8.310 nan 0.000 0.502 158 G N 3.357 112.148 108.800 -0.015 0.000 2.677 158 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.321 158 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.321 158 G C 0.378 175.277 174.900 -0.001 0.000 1.181 158 G CA 0.829 45.924 45.100 -0.008 0.000 0.965 158 G HN 1.818 nan 8.290 nan 0.000 0.548 159 S N -0.455 115.251 115.700 0.010 0.000 2.941 159 S HA 0.594 5.064 4.470 -0.000 0.000 0.248 159 S C -0.300 174.324 174.600 0.039 0.000 0.962 159 S CA 0.795 59.006 58.200 0.020 0.000 1.092 159 S CB 0.717 63.925 63.200 0.013 0.000 1.113 159 S HN 1.645 nan 8.310 nan 0.000 0.512 160 T N 0.552 115.137 114.554 0.051 0.000 3.193 160 T HA 0.418 4.768 4.350 -0.000 0.000 0.332 160 T C -1.837 172.929 174.700 0.110 0.000 1.208 160 T CA -0.459 61.688 62.100 0.079 0.000 1.080 160 T CB 1.079 69.976 68.868 0.049 0.000 1.180 160 T HN 0.230 nan 8.240 nan 0.000 0.469 161 Y N 5.079 125.406 120.300 0.045 0.000 2.402 161 Y HA 0.456 5.006 4.550 -0.001 0.000 0.332 161 Y C -2.281 173.650 175.900 0.053 0.000 0.960 161 Y CA -1.881 56.256 58.100 0.062 0.000 1.228 161 Y CB 1.371 39.888 38.460 0.095 0.000 1.120 161 Y HN 0.433 nan 8.280 nan 0.000 0.491 162 P HA 0.084 nan 4.420 nan 0.000 0.286 162 P C -0.760 176.637 177.300 0.161 0.000 1.293 162 P CA -0.260 62.890 63.100 0.083 0.000 0.770 162 P CB 1.162 32.867 31.700 0.010 0.000 1.206 163 V N -1.422 118.560 119.914 0.114 0.000 2.368 163 V HA 0.241 4.360 4.120 -0.000 0.000 0.266 163 V C 0.076 176.235 176.094 0.107 0.000 1.045 163 V CA -0.894 61.481 62.300 0.125 0.000 0.899 163 V CB -0.328 31.541 31.823 0.077 0.000 1.006 163 V HN 0.154 nan 8.190 nan 0.000 0.470 164 L N 5.108 126.422 121.223 0.152 0.000 2.453 164 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 164 L C 0.356 177.305 176.870 0.132 0.000 1.182 164 L CA 0.664 55.608 54.840 0.174 0.000 0.858 164 L CB 0.316 42.542 42.059 0.279 0.000 1.120 164 L HN 1.027 nan 8.230 nan 0.000 0.474 165 N N 2.296 121.056 118.700 0.099 0.000 2.701 165 N HA 0.497 5.237 4.740 -0.000 0.000 0.258 165 N C -1.370 174.148 175.510 0.012 0.000 1.262 165 N CA -0.453 52.624 53.050 0.046 0.000 0.780 165 N CB 0.968 39.468 38.487 0.020 0.000 1.380 165 N HN 0.310 nan 8.380 nan 0.000 0.548 166 V N -0.477 119.444 119.914 0.012 0.000 3.001 166 V HA 0.821 4.940 4.120 -0.000 0.000 0.314 166 V C -0.173 175.899 176.094 -0.036 0.000 1.099 166 V CA -0.440 61.828 62.300 -0.053 0.000 0.989 166 V CB 1.775 33.502 31.823 -0.160 0.000 1.040 166 V HN 0.359 nan 8.190 nan 0.000 0.434 167 T N 3.617 118.122 114.554 -0.080 0.000 2.900 167 T HA 0.764 5.114 4.350 -0.000 0.000 0.295 167 T C -0.949 173.661 174.700 -0.150 0.000 1.044 167 T CA -0.244 61.804 62.100 -0.087 0.000 0.995 167 T CB 1.474 70.291 68.868 -0.085 0.000 1.072 167 T HN 0.972 nan 8.240 nan 0.000 0.473 168 M N 4.874 124.391 119.600 -0.138 0.000 2.134 168 M HA 0.368 4.847 4.480 -0.000 0.000 0.249 168 M C -2.724 173.521 176.300 -0.091 0.000 0.955 168 M CA -1.926 53.263 55.300 -0.185 0.000 1.037 168 M CB 1.664 34.105 32.600 -0.265 0.000 2.110 168 M HN 0.184 nan 8.290 nan 0.000 0.449 169 P HA 0.142 nan 4.420 nan 0.000 0.271 169 P C -0.879 176.377 177.300 -0.072 0.000 1.218 169 P CA -0.069 62.989 63.100 -0.070 0.000 0.780 169 P CB 0.591 32.245 31.700 -0.078 0.000 0.901 170 N N 2.507 121.160 118.700 -0.079 0.000 2.602 170 N HA 0.082 4.822 4.740 -0.000 0.000 0.238 170 N C 0.379 175.783 175.510 -0.177 0.000 1.084 170 N CA -0.009 52.953 53.050 -0.146 0.000 0.952 170 N CB -0.941 37.463 38.487 -0.139 0.000 1.244 170 N HN 0.299 nan 8.380 nan 0.000 0.512 171 N N 1.259 119.845 118.700 -0.189 0.000 2.373 171 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 171 N C -0.650 174.726 175.510 -0.224 0.000 1.082 171 N CA -0.032 52.919 53.050 -0.165 0.000 0.885 171 N CB 0.425 38.842 38.487 -0.117 0.000 0.977 171 N HN 0.572 nan 8.380 nan 0.000 0.462 172 D N -0.033 120.135 120.400 -0.387 0.000 2.411 172 D HA 0.014 4.654 4.640 -0.000 0.000 0.251 172 D C 0.709 176.710 176.300 -0.497 0.000 1.201 172 D CA -0.263 53.413 54.000 -0.541 0.000 0.996 172 D CB 0.425 40.523 40.800 -1.169 0.000 1.101 172 D HN 0.175 nan 8.370 nan 0.000 0.504 173 N N 0.775 119.257 118.700 -0.364 0.000 2.322 173 N HA 0.038 4.778 4.740 -0.000 0.000 0.216 173 N C -0.875 174.613 175.510 -0.036 0.000 1.144 173 N CA -0.147 52.821 53.050 -0.136 0.000 0.830 173 N CB -0.250 38.238 38.487 0.001 0.000 1.034 173 N HN 0.346 nan 8.380 nan 0.000 0.484 174 F N -1.444 118.480 119.950 -0.045 0.000 2.650 174 F HA 0.603 5.130 4.527 0.000 0.000 0.320 174 F C -0.524 175.238 175.800 -0.064 0.000 1.091 174 F CA -1.660 56.315 58.000 -0.041 0.000 0.962 174 F CB 0.404 39.386 39.000 -0.030 0.000 1.363 174 F HN -0.350 nan 8.300 nan 0.000 0.482 175 D N 1.087 121.629 120.400 0.238 0.000 2.341 175 D HA 0.315 4.955 4.640 -0.000 0.000 0.245 175 D C -0.796 175.614 176.300 0.183 0.000 1.106 175 D CA -0.088 53.995 54.000 0.139 0.000 0.905 175 D CB 1.308 42.181 40.800 0.120 0.000 1.202 175 D HN 0.485 nan 8.370 nan 0.000 0.426 176 K N 1.073 121.502 120.400 0.049 0.000 2.292 176 K HA 0.416 4.736 4.320 -0.000 0.000 0.257 176 K C -0.801 175.820 176.600 0.035 0.000 0.940 176 K CA -0.985 55.252 56.287 -0.083 0.000 0.811 176 K CB 2.123 34.348 32.500 -0.458 0.000 1.120 176 K HN 0.177 nan 8.250 nan 0.000 0.428 177 L N 3.869 125.161 121.223 0.115 0.000 2.257 177 L HA 0.365 4.705 4.340 -0.000 0.000 0.290 177 L C -1.589 175.444 176.870 0.271 0.000 1.044 177 L CA -0.104 54.880 54.840 0.241 0.000 0.810 177 L CB 0.195 42.391 42.059 0.228 0.000 1.193 177 L HN 0.447 nan 8.230 nan 0.000 0.425 178 Y N 5.657 126.240 120.300 0.472 0.000 2.331 178 Y HA 0.504 5.054 4.550 -0.000 0.000 0.338 178 Y C 0.029 176.261 175.900 0.553 0.000 0.992 178 Y CA -0.833 57.587 58.100 0.533 0.000 1.121 178 Y CB 1.392 40.145 38.460 0.488 0.000 1.184 178 Y HN 0.354 nan 8.280 nan 0.000 0.469 179 I N 4.889 125.852 120.570 0.656 0.000 2.331 179 I HA 0.200 4.369 4.170 -0.000 0.000 0.292 179 I C -0.329 176.059 176.117 0.451 0.000 0.998 179 I CA -0.851 60.697 61.300 0.414 0.000 1.267 179 I CB 0.147 38.307 38.000 0.268 0.000 1.386 179 I HN 0.762 nan 8.210 nan 0.000 0.476 180 W N 4.980 126.411 121.300 0.219 0.000 3.039 180 W HA 0.840 5.500 4.660 -0.001 0.000 0.354 180 W C -0.721 175.876 176.519 0.131 0.000 1.206 180 W CA -1.166 56.263 57.345 0.139 0.000 1.134 180 W CB 1.255 30.779 29.460 0.107 0.000 1.493 180 W HN 0.611 nan 8.180 nan 0.000 0.591 181 G N 0.053 109.145 108.800 0.487 0.000 2.606 181 G HA2 0.647 4.607 3.960 -0.000 0.000 0.300 181 G HA3 0.647 4.607 3.960 -0.000 0.000 0.300 181 G C -2.444 172.629 174.900 0.288 0.000 1.360 181 G CA -0.980 44.297 45.100 0.295 0.000 0.783 181 G HN 0.754 nan 8.290 nan 0.000 0.484 182 I N -0.449 120.208 120.570 0.146 0.000 2.722 182 I HA 0.482 4.651 4.170 -0.000 0.000 0.295 182 I C -1.092 174.961 176.117 -0.105 0.000 1.161 182 I CA -0.970 60.316 61.300 -0.022 0.000 1.032 182 I CB 2.374 40.336 38.000 -0.063 0.000 1.244 182 I HN 0.691 nan 8.210 nan 0.000 0.421 183 H N 6.527 125.428 119.070 -0.281 0.000 2.467 183 H HA 0.393 4.949 4.556 -0.001 0.000 0.326 183 H C -1.251 173.958 175.328 -0.198 0.000 1.094 183 H CA -0.522 55.411 56.048 -0.192 0.000 1.253 183 H CB 0.936 30.624 29.762 -0.124 0.000 1.439 183 H HN 0.578 nan 8.280 nan 0.000 0.479 184 H N 6.297 125.217 119.070 -0.249 0.000 2.623 184 H HA 0.212 4.768 4.556 -0.001 0.000 0.299 184 H C -2.367 172.773 175.328 -0.313 0.000 1.052 184 H CA -1.745 54.202 56.048 -0.169 0.000 1.231 184 H CB 1.250 30.972 29.762 -0.067 0.000 1.389 184 H HN 0.480 nan 8.280 nan 0.000 0.469 185 P HA -0.063 nan 4.420 nan 0.000 0.269 185 P C 0.991 178.348 177.300 0.094 0.000 1.215 185 P CA 0.053 63.198 63.100 0.074 0.000 0.780 185 P CB 0.951 32.798 31.700 0.246 0.000 0.898 186 S N 0.147 115.923 115.700 0.125 0.000 2.425 186 S HA 0.013 4.482 4.470 -0.000 0.000 0.225 186 S C 0.757 175.420 174.600 0.106 0.000 1.024 186 S CA 0.886 59.154 58.200 0.112 0.000 0.951 186 S CB -0.848 62.431 63.200 0.132 0.000 0.796 186 S HN 0.619 nan 8.310 nan 0.000 0.498 187 T N -1.486 113.137 114.554 0.115 0.000 2.906 187 T HA 0.486 4.836 4.350 -0.000 0.000 0.295 187 T C 0.296 175.053 174.700 0.095 0.000 1.075 187 T CA -0.868 61.289 62.100 0.095 0.000 1.005 187 T CB 1.394 70.316 68.868 0.089 0.000 1.136 187 T HN -0.068 nan 8.240 nan 0.000 0.498 188 N N 0.145 118.891 118.700 0.077 0.000 2.289 188 N HA -0.133 4.606 4.740 -0.000 0.000 0.184 188 N C 1.662 177.212 175.510 0.068 0.000 1.016 188 N CA 0.961 54.054 53.050 0.072 0.000 0.872 188 N CB -0.176 38.345 38.487 0.056 0.000 0.973 188 N HN 0.767 nan 8.380 nan 0.000 0.433 189 Q N 0.940 120.777 119.800 0.062 0.000 2.083 189 Q HA -0.130 4.210 4.340 -0.000 0.000 0.198 189 Q C 1.690 177.722 176.000 0.054 0.000 0.969 189 Q CA 1.150 56.984 55.803 0.051 0.000 0.838 189 Q CB -0.121 28.644 28.738 0.046 0.000 0.900 189 Q HN 0.419 nan 8.270 nan 0.000 0.436 190 E N -0.031 120.216 120.200 0.078 0.000 2.118 190 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 190 E C 2.005 178.654 176.600 0.082 0.000 0.992 190 E CA 1.428 57.881 56.400 0.089 0.000 0.804 190 E CB 0.072 29.864 29.700 0.153 0.000 0.741 190 E HN 0.260 nan 8.360 nan 0.000 0.458 191 Q N 0.420 120.298 119.800 0.131 0.000 2.002 191 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 191 Q C 2.162 178.223 176.000 0.101 0.000 0.988 191 Q CA 3.277 59.191 55.803 0.185 0.000 0.843 191 Q CB -0.856 27.979 28.738 0.161 0.000 0.908 191 Q HN 0.412 nan 8.270 nan 0.000 0.420 192 T N -2.329 112.261 114.554 0.060 0.000 2.777 192 T HA -0.053 4.296 4.350 -0.000 0.000 0.266 192 T C 2.108 176.799 174.700 -0.014 0.000 1.040 192 T CA 1.334 63.454 62.100 0.033 0.000 1.141 192 T CB -0.675 68.214 68.868 0.035 0.000 0.868 192 T HN 0.221 nan 8.240 nan 0.000 0.444 193 S N 1.571 117.251 115.700 -0.033 0.000 2.374 193 S HA -0.009 4.460 4.470 -0.000 0.000 0.227 193 S C 1.822 176.330 174.600 -0.154 0.000 1.037 193 S CA 1.040 59.200 58.200 -0.068 0.000 1.024 193 S CB -0.446 62.723 63.200 -0.052 0.000 0.861 193 S HN 0.225 nan 8.310 nan 0.000 0.456 194 L N -0.764 120.286 121.223 -0.289 0.000 2.200 194 L HA 0.222 4.562 4.340 -0.000 0.000 0.200 194 L C 1.043 177.556 176.870 -0.595 0.000 1.072 194 L CA 1.529 56.005 54.840 -0.607 0.000 0.787 194 L CB -0.500 40.958 42.059 -1.002 0.000 0.957 194 L HN 0.311 nan 8.230 nan 0.000 0.459 195 Y N -2.744 117.555 120.300 -0.003 0.000 2.557 195 Y HA 0.418 4.968 4.550 -0.001 0.000 0.247 195 Y C 1.522 177.406 175.900 -0.028 0.000 1.164 195 Y CA -0.129 57.919 58.100 -0.087 0.000 1.218 195 Y CB 0.165 38.457 38.460 -0.279 0.000 1.210 195 Y HN -0.181 nan 8.280 nan 0.000 0.529 196 V N -1.478 118.484 119.914 0.080 0.000 0.558 196 V HA -0.479 3.641 4.120 -0.000 0.000 0.092 196 V C 0.893 177.029 176.094 0.070 0.000 2.022 196 V CA 1.856 64.201 62.300 0.075 0.000 3.478 196 V CB -1.235 30.653 31.823 0.107 0.000 0.770 196 V HN 0.432 nan 8.190 nan 0.000 0.801 197 Q N -0.373 119.469 119.800 0.071 0.000 2.432 197 Q HA 0.521 4.860 4.340 -0.000 0.000 0.264 197 Q C 1.163 177.193 176.000 0.051 0.000 1.035 197 Q CA 0.549 56.382 55.803 0.050 0.000 0.908 197 Q CB 0.753 29.509 28.738 0.029 0.000 1.280 197 Q HN 0.716 nan 8.270 nan 0.000 0.455 198 A N 1.571 124.416 122.820 0.040 0.000 2.014 198 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 198 A C 0.241 177.848 177.584 0.039 0.000 1.163 198 A CA 0.802 52.865 52.037 0.043 0.000 0.652 198 A CB 0.416 19.437 19.000 0.035 0.000 0.808 198 A HN 0.486 nan 8.150 nan 0.000 0.449 199 S N -0.919 114.792 115.700 0.019 0.000 2.736 199 S HA 0.553 5.022 4.470 -0.000 0.000 0.285 199 S C 0.232 174.811 174.600 -0.035 0.000 1.163 199 S CA -0.452 57.749 58.200 0.001 0.000 1.025 199 S CB 1.482 64.684 63.200 0.003 0.000 1.030 199 S HN 0.625 nan 8.310 nan 0.000 0.486 200 G N 1.512 110.264 108.800 -0.080 0.000 2.588 200 G HA2 0.660 4.619 3.960 -0.000 0.000 0.278 200 G HA3 0.660 4.619 3.960 -0.000 0.000 0.278 200 G C -0.374 174.453 174.900 -0.121 0.000 1.307 200 G CA -0.478 44.528 45.100 -0.157 0.000 1.016 200 G HN 0.663 nan 8.290 nan 0.000 0.503 201 R N -1.707 118.710 120.500 -0.139 0.000 2.604 201 R HA 0.437 4.777 4.340 -0.000 0.000 0.261 201 R C -2.282 173.941 176.300 -0.127 0.000 1.080 201 R CA -0.476 55.560 56.100 -0.107 0.000 0.917 201 R CB 1.928 32.185 30.300 -0.071 0.000 1.252 201 R HN 0.424 nan 8.270 nan 0.000 0.456 202 V N 2.608 122.442 119.914 -0.134 0.000 2.531 202 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 202 V C -0.652 175.324 176.094 -0.196 0.000 1.034 202 V CA -0.578 61.616 62.300 -0.177 0.000 0.865 202 V CB 2.226 33.943 31.823 -0.178 0.000 0.995 202 V HN 0.812 nan 8.190 nan 0.000 0.424 203 T N 4.184 118.606 114.554 -0.220 0.000 2.847 203 T HA 0.565 4.915 4.350 -0.000 0.000 0.291 203 T C -0.587 173.935 174.700 -0.296 0.000 0.998 203 T CA -0.387 61.594 62.100 -0.199 0.000 0.967 203 T CB 1.539 70.336 68.868 -0.119 0.000 0.954 203 T HN 0.320 nan 8.240 nan 0.000 0.441 204 V N 4.100 123.795 119.914 -0.366 0.000 2.409 204 V HA 0.753 4.872 4.120 -0.000 0.000 0.291 204 V C -0.022 175.966 176.094 -0.178 0.000 1.020 204 V CA -0.573 61.477 62.300 -0.418 0.000 0.848 204 V CB 1.528 32.837 31.823 -0.856 0.000 0.990 204 V HN 1.075 nan 8.190 nan 0.000 0.430 205 S N 2.876 118.498 115.700 -0.132 0.000 2.661 205 S HA 0.950 5.420 4.470 -0.000 0.000 0.285 205 S C -0.424 174.150 174.600 -0.044 0.000 1.138 205 S CA -0.541 57.621 58.200 -0.064 0.000 0.855 205 S CB 2.473 65.638 63.200 -0.058 0.000 1.136 205 S HN 0.857 nan 8.310 nan 0.000 0.484 206 T N -1.831 112.713 114.554 -0.017 0.000 2.778 206 T HA 0.550 4.900 4.350 -0.000 0.000 0.293 206 T C 0.515 175.211 174.700 -0.006 0.000 1.144 206 T CA -1.138 60.959 62.100 -0.004 0.000 1.010 206 T CB 1.386 70.269 68.868 0.025 0.000 1.325 206 T HN 0.532 nan 8.240 nan 0.000 0.515 207 R N -0.236 120.261 120.500 -0.004 0.000 2.148 207 R HA 0.034 4.374 4.340 -0.000 0.000 0.227 207 R C 2.351 178.652 176.300 0.001 0.000 1.103 207 R CA 0.738 56.834 56.100 -0.006 0.000 0.983 207 R CB -0.086 30.210 30.300 -0.007 0.000 0.874 207 R HN 0.420 nan 8.270 nan 0.000 0.451 208 R N 0.370 120.875 120.500 0.009 0.000 2.093 208 R HA 0.053 4.393 4.340 -0.000 0.000 0.224 208 R C 1.356 177.663 176.300 0.012 0.000 1.101 208 R CA 0.977 57.086 56.100 0.014 0.000 0.979 208 R CB -0.173 30.143 30.300 0.026 0.000 0.877 208 R HN 0.202 nan 8.270 nan 0.000 0.441 209 S N -0.164 115.543 115.700 0.011 0.000 2.671 209 S HA 0.552 5.022 4.470 -0.000 0.000 0.277 209 S C -1.223 173.376 174.600 -0.002 0.000 1.165 209 S CA -1.014 57.190 58.200 0.006 0.000 0.822 209 S CB 2.488 65.693 63.200 0.009 0.000 1.150 209 S HN 0.175 nan 8.310 nan 0.000 0.479 210 Q N -0.161 119.635 119.800 -0.007 0.000 2.416 210 Q HA 0.711 5.050 4.340 -0.000 0.000 0.281 210 Q C -1.925 174.070 176.000 -0.008 0.000 1.067 210 Q CA -1.016 54.777 55.803 -0.016 0.000 0.809 210 Q CB 1.882 30.605 28.738 -0.024 0.000 1.418 210 Q HN 0.777 nan 8.270 nan 0.000 0.411 211 Q N 0.445 120.240 119.800 -0.008 0.000 2.268 211 Q HA 0.603 4.943 4.340 -0.000 0.000 0.266 211 Q C -1.316 174.671 176.000 -0.022 0.000 1.006 211 Q CA -0.839 54.971 55.803 0.011 0.000 0.824 211 Q CB 2.237 31.023 28.738 0.080 0.000 1.306 211 Q HN 0.642 nan 8.270 nan 0.000 0.424 212 T N 3.002 117.535 114.554 -0.036 0.000 2.824 212 T HA 0.662 5.011 4.350 -0.000 0.000 0.282 212 T C -0.689 173.973 174.700 -0.063 0.000 0.993 212 T CA -0.401 61.662 62.100 -0.062 0.000 0.967 212 T CB 0.770 69.606 68.868 -0.053 0.000 0.960 212 T HN 0.447 nan 8.240 nan 0.000 0.441 213 I N 3.671 124.188 120.570 -0.088 0.000 2.569 213 I HA 0.548 4.718 4.170 -0.000 0.000 0.296 213 I C -0.171 175.905 176.117 -0.069 0.000 1.028 213 I CA -0.986 60.259 61.300 -0.092 0.000 1.082 213 I CB 1.844 39.716 38.000 -0.213 0.000 1.264 213 I HN 0.595 nan 8.210 nan 0.000 0.429 214 I N 3.921 124.472 120.570 -0.032 0.000 2.441 214 I HA 0.696 4.865 4.170 -0.000 0.000 0.295 214 I C -2.569 173.539 176.117 -0.015 0.000 0.994 214 I CA -2.052 59.228 61.300 -0.034 0.000 1.144 214 I CB 1.901 39.895 38.000 -0.010 0.000 1.314 214 I HN 0.296 nan 8.210 nan 0.000 0.445 215 P HA 0.190 nan 4.420 nan 0.000 0.273 215 P C -1.373 176.022 177.300 0.158 0.000 1.250 215 P CA -0.338 62.709 63.100 -0.089 0.000 0.793 215 P CB 0.514 32.107 31.700 -0.179 0.000 1.011 216 N N 0.033 119.005 118.700 0.454 0.000 2.519 216 N HA 0.395 5.135 4.740 -0.000 0.000 0.286 216 N C -0.507 175.111 175.510 0.180 0.000 1.079 216 N CA -0.563 52.632 53.050 0.241 0.000 0.878 216 N CB 1.212 39.789 38.487 0.150 0.000 1.375 216 N HN 0.305 nan 8.380 nan 0.000 0.514 217 I N 1.740 122.377 120.570 0.113 0.000 2.575 217 I HA 0.577 4.747 4.170 -0.000 0.000 0.285 217 I C 0.982 177.139 176.117 0.068 0.000 1.085 217 I CA 0.230 61.587 61.300 0.095 0.000 1.403 217 I CB 0.931 38.982 38.000 0.085 0.000 1.409 217 I HN 0.673 nan 8.210 nan 0.000 0.557 218 G N 2.936 111.775 108.800 0.064 0.000 2.368 218 G HA2 0.106 4.065 3.960 -0.000 0.000 0.301 218 G HA3 0.106 4.065 3.960 -0.000 0.000 0.301 218 G C -1.284 173.647 174.900 0.052 0.000 1.640 218 G CA -0.916 44.213 45.100 0.049 0.000 0.941 218 G HN 0.486 nan 8.290 nan 0.000 0.695 219 S N 0.785 116.519 115.700 0.056 0.000 2.510 219 S HA 0.569 5.039 4.470 -0.000 0.000 0.279 219 S C 0.626 175.258 174.600 0.053 0.000 1.284 219 S CA -0.216 58.026 58.200 0.070 0.000 1.059 219 S CB 1.078 64.324 63.200 0.076 0.000 0.901 219 S HN 0.650 nan 8.310 nan 0.000 0.491 220 R N 1.806 122.342 120.500 0.061 0.000 2.902 220 R HA 0.552 4.891 4.340 -0.000 0.000 0.258 220 R C -2.834 173.514 176.300 0.081 0.000 1.071 220 R CA -2.260 53.865 56.100 0.043 0.000 1.024 220 R CB 0.180 30.489 30.300 0.016 0.000 1.184 220 R HN 0.327 nan 8.270 nan 0.000 0.492 221 P HA -0.108 nan 4.420 nan 0.000 0.268 221 P C -0.809 176.597 177.300 0.178 0.000 1.205 221 P CA -0.132 63.038 63.100 0.116 0.000 0.771 221 P CB 0.446 32.188 31.700 0.071 0.000 0.858 222 W N 4.394 125.686 121.300 -0.014 0.000 2.417 222 W HA 0.162 4.822 4.660 -0.000 0.000 0.332 222 W C -1.284 175.220 176.519 -0.025 0.000 1.413 222 W CA 0.602 57.938 57.345 -0.016 0.000 1.299 222 W CB 0.358 29.812 29.460 -0.011 0.000 1.304 222 W HN 0.067 nan 8.180 nan 0.000 0.565 223 V N 7.744 127.600 119.914 -0.096 0.000 2.569 223 V HA 0.167 4.287 4.120 -0.000 0.000 0.301 223 V C 0.322 176.250 176.094 -0.277 0.000 1.044 223 V CA -1.016 61.218 62.300 -0.109 0.000 0.874 223 V CB 1.680 33.456 31.823 -0.079 0.000 1.002 223 V HN 0.622 nan 8.190 nan 0.000 0.424 224 R N 3.683 124.062 120.500 -0.202 0.000 3.405 224 R HA -0.210 4.129 4.340 -0.000 0.000 0.258 224 R C 1.179 177.235 176.300 -0.408 0.000 1.030 224 R CA 1.327 57.297 56.100 -0.215 0.000 0.691 224 R CB -1.344 28.865 30.300 -0.152 0.000 1.093 224 R HN 1.841 nan 8.270 nan 0.000 0.448 225 G N -1.419 106.926 108.800 -0.759 0.000 2.153 225 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.252 225 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.252 225 G C -0.285 173.731 174.900 -1.474 0.000 0.994 225 G CA 0.582 44.936 45.100 -1.243 0.000 0.698 225 G HN 0.377 nan 8.290 nan 0.000 0.521 226 Q N -0.480 118.655 119.800 -1.108 0.000 2.375 226 Q HA 0.663 5.003 4.340 -0.000 0.000 0.271 226 Q C 0.553 176.305 176.000 -0.414 0.000 1.074 226 Q CA -0.006 55.395 55.803 -0.671 0.000 0.808 226 Q CB 1.845 30.228 28.738 -0.591 0.000 1.327 226 Q HN 0.547 nan 8.270 nan 0.000 0.441 227 S N -1.363 114.248 115.700 -0.148 0.000 2.701 227 S HA 0.259 4.728 4.470 -0.000 0.000 0.242 227 S C 0.391 175.026 174.600 0.058 0.000 1.025 227 S CA -0.422 57.802 58.200 0.041 0.000 1.016 227 S CB 0.467 63.784 63.200 0.196 0.000 0.977 227 S HN 0.336 nan 8.310 nan 0.000 0.546 228 S N 1.660 117.402 115.700 0.070 0.000 2.713 228 S HA 0.791 5.260 4.470 -0.000 0.000 0.283 228 S C -0.240 174.460 174.600 0.166 0.000 1.161 228 S CA -0.794 57.476 58.200 0.117 0.000 0.999 228 S CB 1.062 64.397 63.200 0.225 0.000 1.039 228 S HN 0.269 nan 8.310 nan 0.000 0.548 229 R N 0.423 121.032 120.500 0.183 0.000 2.771 229 R HA 0.632 4.972 4.340 -0.000 0.000 0.274 229 R C -0.904 175.606 176.300 0.350 0.000 0.987 229 R CA -0.683 55.582 56.100 0.275 0.000 0.908 229 R CB 1.083 31.467 30.300 0.141 0.000 1.213 229 R HN 0.779 nan 8.270 nan 0.000 0.468 230 I N -1.656 119.147 120.570 0.388 0.000 2.648 230 I HA 0.711 4.881 4.170 -0.000 0.000 0.304 230 I C -0.766 175.515 176.117 0.273 0.000 1.009 230 I CA -0.455 61.007 61.300 0.270 0.000 1.114 230 I CB 2.625 40.711 38.000 0.143 0.000 1.293 230 I HN 0.301 nan 8.210 nan 0.000 0.449 231 S N 5.909 121.755 115.700 0.244 0.000 2.482 231 S HA 0.614 5.084 4.470 -0.000 0.000 0.303 231 S C -0.282 174.339 174.600 0.034 0.000 1.091 231 S CA -0.629 57.671 58.200 0.165 0.000 1.057 231 S CB 1.447 64.808 63.200 0.268 0.000 1.031 231 S HN 0.397 nan 8.310 nan 0.000 0.485 232 I N 2.815 123.297 120.570 -0.147 0.000 2.499 232 I HA 0.449 4.619 4.170 -0.000 0.000 0.296 232 I C -0.567 175.202 176.117 -0.579 0.000 0.992 232 I CA -0.333 60.822 61.300 -0.242 0.000 1.297 232 I CB 0.413 38.298 38.000 -0.190 0.000 1.410 232 I HN 0.640 nan 8.210 nan 0.000 0.507 233 Y N 3.833 123.803 120.300 -0.551 0.000 2.638 233 Y HA 0.595 5.145 4.550 -0.000 0.000 0.339 233 Y C -0.432 175.088 175.900 -0.634 0.000 1.084 233 Y CA -0.709 56.911 58.100 -0.800 0.000 1.068 233 Y CB 2.010 39.468 38.460 -1.671 0.000 1.294 233 Y HN 0.544 nan 8.280 nan 0.000 0.480 234 W N -0.525 120.582 121.300 -0.321 0.000 3.107 234 W HA 0.743 5.404 4.660 0.000 0.000 0.331 234 W C -2.083 174.563 176.519 0.212 0.000 1.204 234 W CA -1.123 56.193 57.345 -0.049 0.000 1.184 234 W CB 1.393 30.826 29.460 -0.045 0.000 1.421 234 W HN 0.430 nan 8.180 nan 0.000 0.544 235 T N 3.213 118.121 114.554 0.592 0.000 2.949 235 T HA 0.414 4.764 4.350 -0.000 0.000 0.300 235 T C -0.391 174.623 174.700 0.524 0.000 0.988 235 T CA -0.459 61.921 62.100 0.467 0.000 0.993 235 T CB 1.498 70.667 68.868 0.503 0.000 0.984 235 T HN 0.298 nan 8.240 nan 0.000 0.442 236 I N 3.058 123.893 120.570 0.442 0.000 2.395 236 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 236 I C -0.264 176.025 176.117 0.285 0.000 1.023 236 I CA -0.743 60.778 61.300 0.369 0.000 1.350 236 I CB 1.282 39.483 38.000 0.335 0.000 1.409 236 I HN 0.258 nan 8.210 nan 0.000 0.507 237 V N 6.727 126.802 119.914 0.268 0.000 2.409 237 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 237 V C 0.134 176.290 176.094 0.103 0.000 1.020 237 V CA -0.880 61.540 62.300 0.201 0.000 0.848 237 V CB 1.509 33.511 31.823 0.299 0.000 0.990 237 V HN 0.593 nan 8.190 nan 0.000 0.430 238 K N 5.767 126.209 120.400 0.070 0.000 2.219 238 K HA 0.363 4.682 4.320 -0.000 0.000 0.258 238 K C -2.578 174.009 176.600 -0.022 0.000 1.008 238 K CA -1.575 54.731 56.287 0.031 0.000 0.928 238 K CB 0.426 32.946 32.500 0.033 0.000 0.983 238 K HN 0.344 nan 8.250 nan 0.000 0.484 239 P HA 0.058 nan 4.420 nan 0.000 0.267 239 P C 0.023 177.281 177.300 -0.070 0.000 1.205 239 P CA 0.739 63.777 63.100 -0.103 0.000 0.765 239 P CB 0.734 32.374 31.700 -0.099 0.000 0.828 240 G N 1.498 110.248 108.800 -0.084 0.000 2.179 240 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.260 240 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.260 240 G C 0.261 175.135 174.900 -0.042 0.000 0.977 240 G CA 0.035 45.099 45.100 -0.060 0.000 0.641 240 G HN 0.557 nan 8.290 nan 0.000 0.533 241 D N -0.400 119.979 120.400 -0.034 0.000 2.529 241 D HA 0.706 5.346 4.640 -0.000 0.000 0.273 241 D C 0.644 176.930 176.300 -0.022 0.000 1.197 241 D CA 0.452 54.441 54.000 -0.017 0.000 1.070 241 D CB 1.814 42.617 40.800 0.006 0.000 1.134 241 D HN 0.878 nan 8.370 nan 0.000 0.590 242 V N -0.863 119.040 119.914 -0.018 0.000 2.962 242 V HA 0.634 4.754 4.120 -0.000 0.000 0.313 242 V C -0.934 175.141 176.094 -0.031 0.000 1.099 242 V CA -1.065 61.217 62.300 -0.030 0.000 0.971 242 V CB 1.630 33.426 31.823 -0.044 0.000 1.028 242 V HN 0.404 nan 8.190 nan 0.000 0.430 243 L N 3.512 124.701 121.223 -0.057 0.000 2.307 243 L HA 0.819 5.158 4.340 -0.000 0.000 0.282 243 L C -0.510 176.306 176.870 -0.089 0.000 1.051 243 L CA -0.028 54.753 54.840 -0.099 0.000 0.804 243 L CB 1.721 43.633 42.059 -0.244 0.000 1.197 243 L HN 0.663 nan 8.230 nan 0.000 0.431 244 V N 6.555 126.415 119.914 -0.091 0.000 2.357 244 V HA 0.384 4.504 4.120 -0.000 0.000 0.281 244 V C -0.113 175.922 176.094 -0.099 0.000 1.015 244 V CA -0.591 61.666 62.300 -0.073 0.000 0.827 244 V CB 1.251 33.037 31.823 -0.061 0.000 1.018 244 V HN 0.530 nan 8.190 nan 0.000 0.432 245 I N 4.508 125.038 120.570 -0.066 0.000 2.428 245 I HA 0.417 4.586 4.170 -0.000 0.000 0.289 245 I C 0.135 176.230 176.117 -0.035 0.000 1.019 245 I CA 0.233 61.470 61.300 -0.105 0.000 1.351 245 I CB 1.282 39.294 38.000 0.020 0.000 1.412 245 I HN 0.610 nan 8.210 nan 0.000 0.513 246 N N 4.259 122.907 118.700 -0.086 0.000 2.397 246 N HA 0.346 5.085 4.740 -0.000 0.000 0.291 246 N C -1.755 173.730 175.510 -0.042 0.000 1.065 246 N CA -0.032 53.000 53.050 -0.029 0.000 0.884 246 N CB 2.277 40.739 38.487 -0.043 0.000 1.551 246 N HN 0.677 nan 8.380 nan 0.000 0.487 247 S N 2.110 117.823 115.700 0.023 0.000 2.547 247 S HA 0.392 4.862 4.470 -0.000 0.000 0.270 247 S C -1.044 173.616 174.600 0.100 0.000 1.150 247 S CA -0.661 57.547 58.200 0.013 0.000 0.850 247 S CB 0.719 63.912 63.200 -0.012 0.000 1.118 247 S HN 0.677 nan 8.310 nan 0.000 0.461 248 N N 1.717 120.438 118.700 0.034 0.000 2.433 248 N HA 0.393 5.132 4.740 -0.000 0.000 0.270 248 N C -0.001 175.398 175.510 -0.185 0.000 1.354 248 N CA 0.147 53.252 53.050 0.092 0.000 0.889 248 N CB 0.852 39.377 38.487 0.062 0.000 1.285 248 N HN 1.000 nan 8.380 nan 0.000 0.503 249 G N 0.428 108.958 108.800 -0.451 0.000 2.368 249 G HA2 0.205 4.164 3.960 -0.000 0.000 0.303 249 G HA3 0.205 4.164 3.960 -0.000 0.000 0.303 249 G C -0.714 173.745 174.900 -0.735 0.000 1.590 249 G CA -0.583 44.015 45.100 -0.836 0.000 0.938 249 G HN 0.056 nan 8.290 nan 0.000 0.675 250 N N -1.898 116.045 118.700 -1.261 0.000 2.778 250 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 250 N C 0.506 175.724 175.510 -0.487 0.000 1.069 250 N CA 1.088 53.475 53.050 -1.104 0.000 0.831 250 N CB -0.886 37.213 38.487 -0.647 0.000 1.142 250 N HN 0.758 nan 8.380 nan 0.000 0.573 251 L N 1.310 122.340 121.223 -0.323 0.000 2.367 251 L HA 0.216 4.556 4.340 -0.000 0.000 0.275 251 L C -0.134 176.663 176.870 -0.122 0.000 1.129 251 L CA 0.061 54.801 54.840 -0.166 0.000 0.839 251 L CB 0.282 42.249 42.059 -0.153 0.000 1.133 251 L HN 0.057 nan 8.230 nan 0.000 0.453 252 I N 5.626 126.156 120.570 -0.067 0.000 2.388 252 I HA 0.262 4.431 4.170 -0.000 0.000 0.281 252 I C 0.788 176.899 176.117 -0.010 0.000 1.046 252 I CA -0.428 60.846 61.300 -0.044 0.000 1.187 252 I CB 0.558 38.559 38.000 0.001 0.000 1.351 252 I HN 0.556 nan 8.210 nan 0.000 0.472 253 A N 9.838 132.554 122.820 -0.173 0.000 2.366 253 A HA 0.600 4.920 4.320 -0.000 0.000 0.249 253 A C -2.235 175.338 177.584 -0.018 0.000 1.084 253 A CA -0.815 51.066 52.037 -0.259 0.000 0.794 253 A CB -0.270 18.253 19.000 -0.794 0.000 1.034 253 A HN 0.446 nan 8.150 nan 0.000 0.491 254 P HA 0.289 nan 4.420 nan 0.000 0.284 254 P C -0.430 176.995 177.300 0.208 0.000 1.253 254 P CA -0.336 62.885 63.100 0.202 0.000 0.800 254 P CB 0.988 32.877 31.700 0.317 0.000 0.961 255 R N 1.306 122.064 120.500 0.431 0.000 2.334 255 R HA 0.405 4.745 4.340 -0.000 0.000 0.220 255 R C 1.086 177.793 176.300 0.677 0.000 0.917 255 R CA 0.110 56.525 56.100 0.525 0.000 1.073 255 R CB 0.165 30.723 30.300 0.430 0.000 1.056 255 R HN 0.758 nan 8.270 nan 0.000 0.506 256 G N 0.476 109.669 108.800 0.654 0.000 2.373 256 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.250 256 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.250 256 G C -1.858 172.985 174.900 -0.095 0.000 1.304 256 G CA -0.731 44.521 45.100 0.254 0.000 0.948 256 G HN 0.176 nan 8.290 nan 0.000 0.474 257 Y N -1.106 118.716 120.300 -0.797 0.000 2.602 257 Y HA 0.872 5.421 4.550 -0.001 0.000 0.342 257 Y C -1.082 174.369 175.900 -0.749 0.000 1.029 257 Y CA -2.231 55.448 58.100 -0.701 0.000 1.080 257 Y CB 1.311 39.331 38.460 -0.733 0.000 1.284 257 Y HN 0.458 nan 8.280 nan 0.000 0.485 258 F N 1.683 121.645 119.950 0.021 0.000 2.421 258 F HA 0.526 5.052 4.527 -0.001 0.000 0.337 258 F C 0.169 176.061 175.800 0.153 0.000 1.105 258 F CA -0.839 57.211 58.000 0.083 0.000 1.049 258 F CB 1.764 40.845 39.000 0.136 0.000 1.139 258 F HN 0.356 nan 8.300 nan 0.000 0.479 259 K N 3.281 123.822 120.400 0.235 0.000 2.185 259 K HA 0.475 4.795 4.320 -0.000 0.000 0.271 259 K C -0.550 176.094 176.600 0.074 0.000 1.013 259 K CA -0.353 56.000 56.287 0.111 0.000 0.943 259 K CB 0.909 33.336 32.500 -0.121 0.000 0.998 259 K HN 0.564 nan 8.250 nan 0.000 0.468 260 M N 2.804 122.429 119.600 0.042 0.000 2.205 260 M HA 0.338 4.818 4.480 -0.000 0.000 0.344 260 M C -0.118 176.163 176.300 -0.032 0.000 1.085 260 M CA -0.420 54.888 55.300 0.014 0.000 1.001 260 M CB 1.684 34.310 32.600 0.043 0.000 1.626 260 M HN 0.404 nan 8.290 nan 0.000 0.442 261 R N 0.545 121.006 120.500 -0.065 0.000 2.782 261 R HA 0.685 5.025 4.340 -0.000 0.000 0.258 261 R C -0.347 175.919 176.300 -0.056 0.000 1.055 261 R CA -0.675 55.381 56.100 -0.073 0.000 1.065 261 R CB 1.885 32.116 30.300 -0.115 0.000 1.172 261 R HN 0.672 nan 8.270 nan 0.000 0.510 262 T N -1.356 113.172 114.554 -0.042 0.000 2.824 262 T HA 0.794 5.144 4.350 -0.000 0.000 0.282 262 T C 0.049 174.730 174.700 -0.031 0.000 0.993 262 T CA -0.707 61.376 62.100 -0.029 0.000 0.967 262 T CB 1.967 70.829 68.868 -0.011 0.000 0.960 262 T HN 0.786 nan 8.240 nan 0.000 0.441 263 G N 1.902 110.686 108.800 -0.026 0.000 2.428 263 G HA2 0.394 4.353 3.960 -0.000 0.000 0.305 263 G HA3 0.394 4.353 3.960 -0.000 0.000 0.305 263 G C -0.666 174.241 174.900 0.011 0.000 1.260 263 G CA -0.619 44.472 45.100 -0.015 0.000 0.853 263 G HN 0.826 nan 8.290 nan 0.000 0.480 264 K N -0.099 120.323 120.400 0.037 0.000 2.665 264 K HA 0.402 4.722 4.320 -0.000 0.000 0.214 264 K C 0.145 176.864 176.600 0.199 0.000 1.032 264 K CA 0.079 56.415 56.287 0.082 0.000 1.198 264 K CB 0.057 32.599 32.500 0.070 0.000 0.941 264 K HN 0.186 nan 8.250 nan 0.000 0.491 265 S N 0.221 115.998 115.700 0.128 0.000 2.616 265 S HA 0.405 4.875 4.470 -0.000 0.000 0.277 265 S C -0.537 174.194 174.600 0.217 0.000 1.234 265 S CA -0.802 57.493 58.200 0.159 0.000 1.028 265 S CB 1.690 64.871 63.200 -0.031 0.000 0.988 265 S HN 0.351 nan 8.310 nan 0.000 0.522 266 S N 0.309 116.149 115.700 0.232 0.000 2.672 266 S HA 0.692 5.162 4.470 -0.000 0.000 0.271 266 S C -1.640 173.014 174.600 0.089 0.000 1.171 266 S CA -0.723 57.574 58.200 0.161 0.000 0.817 266 S CB 0.906 64.225 63.200 0.197 0.000 1.150 266 S HN 0.682 nan 8.310 nan 0.000 0.478 267 I N 1.832 122.408 120.570 0.010 0.000 2.740 267 I HA 0.711 4.880 4.170 -0.000 0.000 0.303 267 I C -1.108 174.984 176.117 -0.041 0.000 1.044 267 I CA -0.932 60.338 61.300 -0.050 0.000 1.064 267 I CB 1.782 39.696 38.000 -0.143 0.000 1.249 267 I HN 0.797 nan 8.210 nan 0.000 0.433 268 M N 5.724 125.301 119.600 -0.037 0.000 2.378 268 M HA 0.504 4.983 4.480 -0.000 0.000 0.289 268 M C -1.601 174.687 176.300 -0.020 0.000 1.136 268 M CA -0.651 54.632 55.300 -0.030 0.000 0.917 268 M CB 2.258 34.833 32.600 -0.042 0.000 1.669 268 M HN 0.512 nan 8.290 nan 0.000 0.461 269 R N 2.280 122.770 120.500 -0.016 0.000 2.265 269 R HA 0.639 4.979 4.340 -0.000 0.000 0.319 269 R C -0.959 175.333 176.300 -0.013 0.000 1.006 269 R CA -0.397 55.696 56.100 -0.012 0.000 0.880 269 R CB 1.710 32.003 30.300 -0.012 0.000 1.077 269 R HN 0.666 nan 8.270 nan 0.000 0.454 270 S N 0.926 116.617 115.700 -0.014 0.000 2.543 270 S HA 0.176 4.645 4.470 -0.000 0.000 0.274 270 S C -1.053 173.541 174.600 -0.011 0.000 1.149 270 S CA -0.830 57.363 58.200 -0.012 0.000 0.866 270 S CB 1.544 64.736 63.200 -0.014 0.000 1.111 270 S HN 0.603 nan 8.310 nan 0.000 0.457 271 D N 1.829 122.226 120.400 -0.004 0.000 2.431 271 D HA 0.311 4.951 4.640 -0.000 0.000 0.213 271 D C 0.704 177.004 176.300 -0.000 0.000 1.130 271 D CA 0.116 54.116 54.000 -0.001 0.000 0.834 271 D CB 0.979 41.782 40.800 0.004 0.000 0.985 271 D HN 0.688 nan 8.370 nan 0.000 0.504 272 A N 2.567 125.387 122.820 -0.001 0.000 2.462 272 A HA 0.323 4.643 4.320 -0.000 0.000 0.243 272 A C -2.111 175.472 177.584 -0.001 0.000 1.076 272 A CA -0.752 51.287 52.037 0.003 0.000 0.773 272 A CB -0.022 18.982 19.000 0.006 0.000 1.010 272 A HN -0.069 nan 8.150 nan 0.000 0.493 273 P HA 0.241 nan 4.420 nan 0.000 0.271 273 P C -0.641 176.659 177.300 0.000 0.000 1.216 273 P CA -0.035 63.065 63.100 0.001 0.000 0.771 273 P CB 0.541 32.244 31.700 0.004 0.000 0.864 274 I N 2.919 123.485 120.570 -0.005 0.000 2.638 274 I HA 0.229 4.399 4.170 -0.000 0.000 0.286 274 I C 0.997 177.116 176.117 0.003 0.000 1.088 274 I CA 0.818 62.117 61.300 -0.002 0.000 1.397 274 I CB 0.254 38.248 38.000 -0.010 0.000 1.414 274 I HN 0.364 nan 8.210 nan 0.000 0.566 275 D N 2.224 122.630 120.400 0.009 0.000 2.596 275 D HA 0.312 4.951 4.640 -0.000 0.000 0.262 275 D C -1.404 174.903 176.300 0.011 0.000 1.210 275 D CA -0.443 53.563 54.000 0.009 0.000 0.873 275 D CB 2.248 43.055 40.800 0.011 0.000 1.408 275 D HN 0.348 nan 8.370 nan 0.000 0.441 276 T N 1.103 115.663 114.554 0.010 0.000 2.738 276 T HA 0.563 4.913 4.350 -0.000 0.000 0.298 276 T C -0.111 174.595 174.700 0.010 0.000 0.962 276 T CA -0.283 61.823 62.100 0.009 0.000 0.972 276 T CB -0.479 68.393 68.868 0.006 0.000 0.928 276 T HN 0.526 nan 8.240 nan 0.000 0.474 277 c N 2.312 120.920 118.600 0.012 0.000 3.231 277 c HA 0.599 5.169 4.570 -0.000 0.000 0.343 277 c C -1.357 172.740 174.090 0.012 0.000 1.349 277 c CA -1.428 54.908 56.329 0.012 0.000 1.209 277 c CB 0.381 42.901 42.510 0.015 0.000 1.475 277 c HN 0.614 nan 8.230 nan 0.000 0.460 278 I N 1.895 122.469 120.570 0.008 0.000 2.392 278 I HA 0.752 4.922 4.170 -0.000 0.000 0.295 278 I C 0.301 176.426 176.117 0.013 0.000 0.985 278 I CA 0.271 61.572 61.300 0.002 0.000 1.221 278 I CB 1.089 39.084 38.000 -0.008 0.000 1.366 278 I HN 0.920 nan 8.210 nan 0.000 0.467 279 S N 3.743 119.455 115.700 0.021 0.000 2.590 279 S HA 0.212 4.682 4.470 -0.000 0.000 0.286 279 S C 0.472 175.120 174.600 0.079 0.000 1.147 279 S CA -0.439 57.789 58.200 0.047 0.000 0.963 279 S CB 1.219 64.456 63.200 0.063 0.000 1.124 279 S HN 0.609 nan 8.310 nan 0.000 0.458 280 E N 1.081 121.329 120.200 0.080 0.000 2.285 280 E HA 0.019 4.369 4.350 -0.000 0.000 0.194 280 E C 0.560 177.311 176.600 0.250 0.000 0.997 280 E CA 0.597 57.086 56.400 0.148 0.000 0.845 280 E CB 0.325 30.073 29.700 0.080 0.000 0.782 280 E HN 0.514 nan 8.360 nan 0.000 0.491 281 c N 2.115 120.811 118.600 0.159 0.000 2.301 281 c HA 0.485 5.054 4.570 -0.000 0.000 0.323 281 c C -0.499 173.673 174.090 0.136 0.000 1.265 281 c CA -0.951 55.456 56.329 0.129 0.000 1.503 281 c CB -0.798 41.761 42.510 0.081 0.000 2.195 281 c HN 0.020 nan 8.230 nan 0.000 0.477 282 I N 5.509 126.174 120.570 0.158 0.000 2.412 282 I HA 0.517 4.686 4.170 -0.000 0.000 0.296 282 I C 0.625 176.805 176.117 0.104 0.000 0.987 282 I CA 0.076 61.456 61.300 0.135 0.000 1.180 282 I CB 1.506 39.596 38.000 0.149 0.000 1.340 282 I HN 0.604 nan 8.210 nan 0.000 0.455 283 T N 6.628 121.226 114.554 0.073 0.000 2.906 283 T HA 0.366 4.716 4.350 -0.000 0.000 0.295 283 T C -1.991 172.729 174.700 0.035 0.000 1.061 283 T CA -1.115 61.017 62.100 0.053 0.000 1.000 283 T CB 2.489 71.391 68.868 0.057 0.000 1.103 283 T HN 0.267 nan 8.240 nan 0.000 0.486 284 P HA -0.046 nan 4.420 nan 0.000 0.219 284 P C 0.620 177.928 177.300 0.012 0.000 1.146 284 P CA 0.927 64.032 63.100 0.008 0.000 0.808 284 P CB 0.101 31.800 31.700 -0.002 0.000 0.779 285 N N -0.936 117.776 118.700 0.020 0.000 2.461 285 N HA 0.241 4.981 4.740 -0.000 0.000 0.188 285 N C 0.808 176.334 175.510 0.026 0.000 1.134 285 N CA 0.886 53.950 53.050 0.023 0.000 0.878 285 N CB -0.161 38.344 38.487 0.030 0.000 0.972 285 N HN 0.111 nan 8.380 nan 0.000 0.456 286 G N -1.204 107.614 108.800 0.029 0.000 2.555 286 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.686 286 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.686 286 G C -0.656 174.270 174.900 0.044 0.000 1.275 286 G CA -0.881 44.239 45.100 0.032 0.000 0.871 286 G HN 0.069 nan 8.290 nan 0.000 0.603 287 S N -0.618 115.112 115.700 0.049 0.000 2.584 287 S HA 0.628 5.098 4.470 -0.000 0.000 0.270 287 S C 0.784 175.417 174.600 0.054 0.000 1.346 287 S CA 0.639 58.876 58.200 0.061 0.000 1.018 287 S CB 0.450 63.689 63.200 0.064 0.000 0.899 287 S HN 1.397 nan 8.310 nan 0.000 0.542 288 I N -0.854 119.751 120.570 0.059 0.000 2.865 288 I HA 0.653 4.823 4.170 -0.000 0.000 0.302 288 I C -2.919 173.227 176.117 0.048 0.000 1.140 288 I CA -2.989 58.343 61.300 0.052 0.000 1.021 288 I CB 2.467 40.503 38.000 0.059 0.000 1.233 288 I HN 0.336 nan 8.210 nan 0.000 0.427 289 P HA 0.190 nan 4.420 nan 0.000 0.279 289 P C -0.871 176.444 177.300 0.025 0.000 1.239 289 P CA -0.259 62.859 63.100 0.029 0.000 0.789 289 P CB 0.774 32.488 31.700 0.023 0.000 0.933 290 N N 1.134 119.844 118.700 0.018 0.000 2.389 290 N HA -0.033 4.707 4.740 -0.000 0.000 0.260 290 N C 0.488 175.990 175.510 -0.012 0.000 1.191 290 N CA -0.314 52.739 53.050 0.006 0.000 0.885 290 N CB -0.578 37.915 38.487 0.009 0.000 1.162 290 N HN 0.367 nan 8.380 nan 0.000 0.512 291 D N -0.081 120.314 120.400 -0.008 0.000 2.234 291 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 291 D C 0.002 176.282 176.300 -0.032 0.000 0.962 291 D CA 0.606 54.596 54.000 -0.017 0.000 0.855 291 D CB 0.316 41.113 40.800 -0.006 0.000 0.951 291 D HN 0.188 nan 8.370 nan 0.000 0.500 292 K N 0.989 121.372 120.400 -0.029 0.000 2.098 292 K HA 0.202 4.522 4.320 -0.000 0.000 0.257 292 K C -1.587 174.942 176.600 -0.119 0.000 0.999 292 K CA -1.671 54.589 56.287 -0.046 0.000 0.924 292 K CB 1.677 34.175 32.500 -0.003 0.000 1.028 292 K HN -0.097 nan 8.250 nan 0.000 0.466 293 P HA -0.030 nan 4.420 nan 0.000 0.227 293 P C -0.461 176.421 177.300 -0.696 0.000 1.161 293 P CA 1.001 63.770 63.100 -0.552 0.000 0.788 293 P CB 0.381 31.598 31.700 -0.804 0.000 0.822 294 F N -0.090 119.856 119.950 -0.007 0.000 2.588 294 F HA 0.473 5.001 4.527 0.000 0.000 0.314 294 F C 0.200 175.989 175.800 -0.018 0.000 1.069 294 F CA -1.051 56.937 58.000 -0.020 0.000 0.931 294 F CB 1.853 40.826 39.000 -0.044 0.000 1.260 294 F HN -0.273 nan 8.300 nan 0.000 0.465 295 Q N 0.185 120.090 119.800 0.175 0.000 2.495 295 Q HA 0.384 4.724 4.340 -0.000 0.000 0.287 295 Q C -1.303 174.715 176.000 0.030 0.000 1.078 295 Q CA -0.920 54.948 55.803 0.109 0.000 0.793 295 Q CB 2.033 30.851 28.738 0.133 0.000 1.459 295 Q HN 0.618 nan 8.270 nan 0.000 0.422 296 N N 0.541 119.269 118.700 0.047 0.000 2.240 296 N HA 0.100 4.839 4.740 -0.000 0.000 0.240 296 N C -0.255 175.376 175.510 0.202 0.000 1.277 296 N CA 0.196 53.248 53.050 0.005 0.000 0.873 296 N CB 0.860 39.316 38.487 -0.052 0.000 1.222 296 N HN 0.423 nan 8.380 nan 0.000 0.507 297 V N 0.642 120.685 119.914 0.215 0.000 2.302 297 V HA 0.101 4.221 4.120 -0.000 0.000 0.243 297 V C 0.724 176.923 176.094 0.174 0.000 1.036 297 V CA 1.061 63.459 62.300 0.163 0.000 1.020 297 V CB -0.267 31.624 31.823 0.113 0.000 0.657 297 V HN 0.400 nan 8.190 nan 0.000 0.453 298 N N -0.712 118.095 118.700 0.179 0.000 2.710 298 N HA 0.114 4.853 4.740 -0.000 0.000 0.257 298 N C 0.168 175.542 175.510 -0.228 0.000 1.140 298 N CA -0.312 52.720 53.050 -0.030 0.000 0.953 298 N CB 1.775 40.253 38.487 -0.016 0.000 1.664 298 N HN 0.277 nan 8.380 nan 0.000 0.497 299 K N 1.521 121.542 120.400 -0.632 0.000 2.459 299 K HA 0.229 4.549 4.320 -0.000 0.000 0.193 299 K C 0.260 176.722 176.600 -0.230 0.000 1.030 299 K CA 0.495 56.388 56.287 -0.656 0.000 1.026 299 K CB 0.217 32.246 32.500 -0.785 0.000 0.809 299 K HN 0.409 nan 8.250 nan 0.000 0.504 300 I N 3.089 123.572 120.570 -0.145 0.000 2.315 300 I HA 0.111 4.281 4.170 -0.000 0.000 0.291 300 I C -0.171 175.943 176.117 -0.005 0.000 1.006 300 I CA -0.460 60.807 61.300 -0.055 0.000 1.265 300 I CB 1.494 39.467 38.000 -0.045 0.000 1.387 300 I HN 0.220 nan 8.210 nan 0.000 0.475 301 T N 2.411 116.982 114.554 0.027 0.000 2.864 301 T HA 0.524 4.874 4.350 -0.000 0.000 0.299 301 T C -1.248 173.514 174.700 0.103 0.000 1.166 301 T CA -0.881 61.255 62.100 0.061 0.000 1.007 301 T CB 2.061 70.960 68.868 0.051 0.000 1.219 301 T HN 0.395 nan 8.240 nan 0.000 0.506 302 Y N 0.088 120.369 120.300 -0.031 0.000 2.386 302 Y HA 0.607 5.156 4.550 -0.001 0.000 0.334 302 Y C 0.178 176.015 175.900 -0.105 0.000 1.002 302 Y CA 0.842 58.898 58.100 -0.074 0.000 1.068 302 Y CB 1.254 39.656 38.460 -0.096 0.000 1.203 302 Y HN 1.556 nan 8.280 nan 0.000 0.443 303 G N 2.569 110.993 108.800 -0.627 0.000 2.466 303 G HA2 0.249 4.209 3.960 -0.000 0.000 0.316 303 G HA3 0.249 4.209 3.960 -0.000 0.000 0.316 303 G C -1.040 173.785 174.900 -0.126 0.000 1.270 303 G CA -0.550 44.309 45.100 -0.401 0.000 0.982 303 G HN 1.434 nan 8.290 nan 0.000 0.506 304 A N -0.479 122.338 122.820 -0.004 0.000 2.655 304 A HA 0.524 4.844 4.320 -0.000 0.000 0.297 304 A C 0.678 178.267 177.584 0.008 0.000 1.461 304 A CA 0.955 52.990 52.037 -0.003 0.000 1.146 304 A CB -1.168 17.842 19.000 0.016 0.000 1.108 304 A HN 1.636 nan 8.150 nan 0.000 0.550 305 c N 2.849 121.448 118.600 -0.001 0.000 2.667 305 c HA 0.673 5.242 4.570 -0.000 0.000 0.323 305 c C -2.123 171.977 174.090 0.016 0.000 1.214 305 c CA -0.962 55.379 56.329 0.020 0.000 1.721 305 c CB 1.454 43.985 42.510 0.036 0.000 2.275 305 c HN 0.706 nan 8.230 nan 0.000 0.491 306 P HA 0.208 nan 4.420 nan 0.000 0.272 306 P C -0.846 176.500 177.300 0.077 0.000 1.230 306 P CA -0.216 62.890 63.100 0.011 0.000 0.788 306 P CB 0.406 32.118 31.700 0.020 0.000 0.949 307 K N 1.433 121.892 120.400 0.098 0.000 2.379 307 K HA 0.100 4.420 4.320 -0.000 0.000 0.284 307 K C -0.196 176.561 176.600 0.262 0.000 1.044 307 K CA -0.177 56.231 56.287 0.200 0.000 0.974 307 K CB -0.034 32.622 32.500 0.260 0.000 0.962 307 K HN 0.434 nan 8.250 nan 0.000 0.474 308 Y N 3.261 123.631 120.300 0.117 0.000 2.511 308 Y HA 0.172 4.722 4.550 -0.001 0.000 0.332 308 Y C -0.322 175.623 175.900 0.075 0.000 1.177 308 Y CA 0.179 58.332 58.100 0.089 0.000 1.422 308 Y CB 0.585 39.077 38.460 0.054 0.000 1.271 308 Y HN 0.265 nan 8.280 nan 0.000 0.550 309 V N 6.650 126.087 119.914 -0.796 0.000 3.159 309 V HA 0.211 4.331 4.120 -0.000 0.000 0.308 309 V C 0.108 175.763 176.094 -0.731 0.000 1.190 309 V CA -0.985 60.977 62.300 -0.563 0.000 1.037 309 V CB 2.488 34.095 31.823 -0.361 0.000 1.060 309 V HN 0.880 nan 8.190 nan 0.000 0.437 310 K N 0.549 120.720 120.400 -0.382 0.000 2.186 310 K HA 0.094 4.414 4.320 -0.000 0.000 0.202 310 K C 0.199 176.685 176.600 -0.190 0.000 1.052 310 K CA 0.348 56.490 56.287 -0.242 0.000 0.965 310 K CB 0.098 32.534 32.500 -0.107 0.000 0.746 310 K HN 0.579 nan 8.250 nan 0.000 0.457 311 Q N 1.430 121.114 119.800 -0.193 0.000 2.361 311 Q HA -0.041 4.298 4.340 -0.000 0.000 0.276 311 Q C 0.726 176.656 176.000 -0.116 0.000 1.022 311 Q CA 0.206 55.926 55.803 -0.138 0.000 0.898 311 Q CB 0.424 29.071 28.738 -0.151 0.000 1.246 311 Q HN 0.264 nan 8.270 nan 0.000 0.410 312 N N 0.181 118.840 118.700 -0.068 0.000 2.254 312 N HA 0.002 4.741 4.740 -0.000 0.000 0.190 312 N C -0.400 175.096 175.510 -0.023 0.000 1.107 312 N CA 0.126 53.151 53.050 -0.042 0.000 0.869 312 N CB 0.918 39.393 38.487 -0.020 0.000 0.983 312 N HN 0.433 nan 8.380 nan 0.000 0.487 313 T N 0.206 114.743 114.554 -0.028 0.000 2.933 313 T HA 0.589 4.938 4.350 -0.000 0.000 0.305 313 T C -2.275 172.412 174.700 -0.021 0.000 1.092 313 T CA -0.576 61.516 62.100 -0.013 0.000 1.008 313 T CB 1.105 69.969 68.868 -0.007 0.000 1.102 313 T HN -0.017 nan 8.240 nan 0.000 0.469 314 L N 4.104 125.326 121.223 -0.002 0.000 2.680 314 L HA 0.496 4.835 4.340 -0.000 0.000 0.260 314 L C -0.785 176.100 176.870 0.026 0.000 0.975 314 L CA -0.284 54.554 54.840 -0.003 0.000 0.920 314 L CB 1.637 43.682 42.059 -0.024 0.000 1.234 314 L HN 0.654 nan 8.230 nan 0.000 0.429 315 K N 3.589 123.999 120.400 0.016 0.000 2.240 315 K HA 0.519 4.839 4.320 -0.000 0.000 0.271 315 K C -0.840 175.774 176.600 0.023 0.000 1.018 315 K CA -0.858 55.442 56.287 0.021 0.000 0.874 315 K CB 1.986 34.493 32.500 0.012 0.000 1.098 315 K HN 0.360 nan 8.250 nan 0.000 0.458 316 L N 3.475 124.717 121.223 0.031 0.000 2.261 316 L HA 0.262 4.601 4.340 -0.000 0.000 0.289 316 L C -0.265 176.618 176.870 0.022 0.000 1.059 316 L CA 0.055 54.913 54.840 0.030 0.000 0.816 316 L CB 0.733 42.814 42.059 0.038 0.000 1.191 316 L HN 0.711 nan 8.230 nan 0.000 0.431 317 A N 3.201 126.031 122.820 0.017 0.000 2.548 317 A HA 0.340 4.660 4.320 -0.000 0.000 0.247 317 A C 0.797 178.391 177.584 0.018 0.000 1.067 317 A CA 0.562 52.609 52.037 0.015 0.000 0.757 317 A CB -0.343 18.665 19.000 0.012 0.000 0.996 317 A HN 0.829 nan 8.150 nan 0.000 0.504 318 T N 0.328 114.894 114.554 0.020 0.000 3.313 318 T HA 0.587 4.937 4.350 -0.000 0.000 0.263 318 T C 0.284 175.004 174.700 0.033 0.000 0.983 318 T CA 0.120 62.233 62.100 0.023 0.000 0.963 318 T CB -0.085 68.796 68.868 0.022 0.000 1.141 318 T HN 1.579 nan 8.240 nan 0.000 0.526 319 G N 1.501 110.322 108.800 0.035 0.000 2.523 319 G HA2 0.536 4.495 3.960 -0.000 0.000 0.291 319 G HA3 0.536 4.495 3.960 -0.000 0.000 0.291 319 G C -0.562 174.366 174.900 0.047 0.000 1.450 319 G CA -1.172 43.963 45.100 0.059 0.000 0.790 319 G HN 0.538 nan 8.290 nan 0.000 0.496 320 M N -0.190 119.451 119.600 0.068 0.000 2.036 320 M HA 0.573 5.053 4.480 -0.000 0.000 0.276 320 M C 0.652 176.964 176.300 0.020 0.000 1.262 320 M CA -0.308 55.006 55.300 0.024 0.000 1.097 320 M CB 0.661 33.261 32.600 -0.001 0.000 1.386 320 M HN 0.458 nan 8.290 nan 0.000 0.482 321 R N 1.192 121.682 120.500 -0.016 0.000 2.590 321 R HA 0.081 4.421 4.340 -0.000 0.000 0.274 321 R C -0.825 175.491 176.300 0.028 0.000 1.061 321 R CA -0.086 56.012 56.100 -0.003 0.000 1.081 321 R CB 0.304 30.592 30.300 -0.020 0.000 0.984 321 R HN 0.727 nan 8.270 nan 0.000 0.448 322 N N 2.508 121.225 118.700 0.029 0.000 2.420 322 N HA 0.140 4.880 4.740 -0.000 0.000 0.249 322 N C -1.476 174.066 175.510 0.054 0.000 1.033 322 N CA -0.207 52.865 53.050 0.036 0.000 0.944 322 N CB 1.179 39.669 38.487 0.005 0.000 1.113 322 N HN 0.234 nan 8.380 nan 0.000 0.502 323 V N 6.067 126.042 119.914 0.101 0.000 2.260 323 V HA 0.324 4.444 4.120 -0.000 0.000 0.263 323 V C -1.824 174.309 176.094 0.064 0.000 1.036 323 V CA -1.248 61.107 62.300 0.091 0.000 0.874 323 V CB 0.438 32.349 31.823 0.147 0.000 1.116 323 V HN 0.637 nan 8.190 nan 0.000 0.454 324 P HA 0.193 nan 4.420 nan 0.000 0.272 324 P C 0.458 177.759 177.300 0.002 0.000 1.223 324 P CA 0.021 63.125 63.100 0.007 0.000 0.784 324 P CB 2.190 33.889 31.700 -0.001 0.000 0.923 325 E N 1.309 121.504 120.200 -0.008 0.000 2.057 325 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 325 E C 1.867 178.463 176.600 -0.006 0.000 0.969 325 E CA 0.613 57.008 56.400 -0.009 0.000 0.812 325 E CB 0.086 29.776 29.700 -0.016 0.000 0.777 325 E HN 0.520 nan 8.360 nan 0.000 0.455 326 K N 0.207 120.603 120.400 -0.007 0.000 2.076 326 K HA -0.097 4.222 4.320 -0.000 0.000 0.204 326 K C 1.594 178.191 176.600 -0.004 0.000 1.051 326 K CA 1.009 57.293 56.287 -0.005 0.000 0.949 326 K CB 0.070 32.567 32.500 -0.006 0.000 0.726 326 K HN 0.138 nan 8.250 nan 0.000 0.443 327 Q N 0.255 120.052 119.800 -0.005 0.000 1.762 327 Q HA -0.226 4.114 4.340 -0.000 0.000 0.304 327 Q C -0.763 175.234 176.000 -0.005 0.000 1.807 327 Q CA 2.446 58.246 55.803 -0.004 0.000 0.912 327 Q CB -1.758 26.979 28.738 -0.001 0.000 2.070 327 Q HN 0.538 nan 8.270 nan 0.000 0.616 328 T N 0.000 114.552 114.554 -0.004 0.000 3.816 328 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 328 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 328 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658