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 1j4z_1_C DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEAALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNADQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 A N 1.266 124.085 122.820 -0.003 0.000 2.567 3 A HA 0.385 4.705 4.320 0.000 0.000 0.263 3 A C 0.425 178.005 177.584 -0.006 0.000 1.030 3 A CA 0.713 52.748 52.037 -0.003 0.000 0.833 3 A CB -0.693 18.303 19.000 -0.008 0.000 0.924 3 A HN 0.557 nan 8.150 nan 0.000 0.518 4 K N 1.884 122.285 120.400 0.002 0.000 2.109 4 K HA 0.414 4.734 4.320 0.000 0.000 0.243 4 K C -0.573 176.028 176.600 0.002 0.000 1.006 4 K CA -0.648 55.643 56.287 0.006 0.000 0.917 4 K CB 0.925 33.440 32.500 0.024 0.000 1.081 4 K HN 0.731 nan 8.250 nan 0.000 0.468 5 D N 0.329 120.735 120.400 0.010 0.000 2.362 5 D HA 0.407 5.047 4.640 0.000 0.000 0.247 5 D C -1.455 174.902 176.300 0.095 0.000 1.050 5 D CA -0.682 53.329 54.000 0.018 0.000 0.839 5 D CB 1.447 42.217 40.800 -0.049 0.000 1.283 5 D HN 0.045 nan 8.370 nan 0.000 0.477 6 V N 3.875 123.797 119.914 0.013 0.000 2.638 6 V HA 0.454 4.574 4.120 0.000 0.000 0.306 6 V C -0.236 175.630 176.094 -0.380 0.000 1.052 6 V CA -0.751 61.469 62.300 -0.134 0.000 0.885 6 V CB 2.034 33.733 31.823 -0.205 0.000 0.999 6 V HN 0.456 nan 8.190 nan 0.000 0.424 7 K N 3.459 123.566 120.400 -0.488 0.000 2.375 7 K HA 0.809 5.129 4.320 0.000 0.000 0.249 7 K C -1.724 174.524 176.600 -0.587 0.000 0.942 7 K CA -0.493 55.460 56.287 -0.556 0.000 0.806 7 K CB 2.343 34.644 32.500 -0.332 0.000 1.227 7 K HN 0.445 nan 8.250 nan 0.000 0.430 8 F N -0.159 119.746 119.950 -0.075 0.000 2.620 8 F HA 0.593 5.120 4.527 0.000 0.000 0.320 8 F C 0.910 176.675 175.800 -0.058 0.000 1.069 8 F CA -0.454 57.505 58.000 -0.069 0.000 0.953 8 F CB 1.281 40.258 39.000 -0.039 0.000 1.322 8 F HN 0.770 nan 8.300 nan 0.000 0.479 9 G N 1.364 110.264 108.800 0.166 0.000 2.601 9 G HA2 -0.337 3.623 3.960 0.000 0.000 0.261 9 G HA3 -0.337 3.623 3.960 0.000 0.000 0.261 9 G C 0.817 175.735 174.900 0.031 0.000 1.289 9 G CA 0.403 45.547 45.100 0.073 0.000 0.920 9 G HN 0.827 nan 8.290 nan 0.000 0.571 10 N N 0.263 118.976 118.700 0.022 0.000 2.100 10 N HA -0.279 4.461 4.740 0.000 0.000 0.199 10 N C 1.727 177.234 175.510 -0.004 0.000 1.017 10 N CA 2.293 55.348 53.050 0.008 0.000 0.890 10 N CB -0.386 38.109 38.487 0.013 0.000 1.080 10 N HN 0.692 nan 8.380 nan 0.000 0.525 11 D N 0.728 121.127 120.400 -0.001 0.000 2.355 11 D HA -0.260 4.380 4.640 0.000 0.000 0.192 11 D C 1.843 178.099 176.300 -0.073 0.000 1.014 11 D CA 1.878 55.869 54.000 -0.015 0.000 0.862 11 D CB -0.778 40.016 40.800 -0.009 0.000 0.986 11 D HN 0.429 nan 8.370 nan 0.000 0.456 12 A N -0.012 122.733 122.820 -0.125 0.000 2.042 12 A HA -0.265 4.055 4.320 0.000 0.000 0.222 12 A C 2.121 179.608 177.584 -0.162 0.000 1.167 12 A CA 1.953 53.847 52.037 -0.238 0.000 0.649 12 A CB -0.386 18.513 19.000 -0.168 0.000 0.809 12 A HN 0.184 nan 8.150 nan 0.000 0.457 13 R N -1.093 119.362 120.500 -0.076 0.000 2.062 13 R HA 0.013 4.353 4.340 0.000 0.000 0.218 13 R C 2.227 178.511 176.300 -0.026 0.000 1.161 13 R CA 1.107 57.180 56.100 -0.045 0.000 0.994 13 R CB -0.744 29.543 30.300 -0.023 0.000 0.888 13 R HN 0.507 nan 8.270 nan 0.000 0.442 14 V N 0.867 120.773 119.914 -0.013 0.000 2.439 14 V HA -0.292 3.828 4.120 0.000 0.000 0.253 14 V C 1.865 177.967 176.094 0.012 0.000 1.074 14 V CA 1.689 63.991 62.300 0.002 0.000 1.076 14 V CB -0.523 31.306 31.823 0.009 0.000 0.664 14 V HN 0.144 nan 8.190 nan 0.000 0.461 15 K N -0.048 120.359 120.400 0.012 0.000 2.002 15 K HA -0.003 4.317 4.320 0.000 0.000 0.209 15 K C 2.271 178.894 176.600 0.037 0.000 1.048 15 K CA 2.119 58.438 56.287 0.052 0.000 0.930 15 K CB -0.576 31.981 32.500 0.096 0.000 0.714 15 K HN 0.544 nan 8.250 nan 0.000 0.438 16 M N 0.522 120.122 119.600 0.000 0.000 2.080 16 M HA -0.215 4.265 4.480 0.000 0.000 0.260 16 M C 2.220 178.525 176.300 0.009 0.000 1.068 16 M CA 1.261 56.563 55.300 0.003 0.000 1.109 16 M CB -0.439 32.149 32.600 -0.020 0.000 1.342 16 M HN 0.071 nan 8.290 nan 0.000 0.405 17 L N 0.762 121.988 121.223 0.005 0.000 1.943 17 L HA -0.217 4.123 4.340 0.000 0.000 0.215 17 L C 2.433 179.309 176.870 0.011 0.000 1.074 17 L CA 2.097 56.941 54.840 0.006 0.000 0.759 17 L CB -1.032 41.029 42.059 0.004 0.000 0.888 17 L HN 0.156 nan 8.230 nan 0.000 0.433 18 R N 0.339 120.848 120.500 0.015 0.000 2.174 18 R HA -0.141 4.199 4.340 0.000 0.000 0.253 18 R C 2.105 178.416 176.300 0.019 0.000 1.165 18 R CA 1.846 57.956 56.100 0.017 0.000 0.984 18 R CB -1.558 28.755 30.300 0.022 0.000 0.873 18 R HN 0.626 nan 8.270 nan 0.000 0.456 19 G N -0.622 108.193 108.800 0.025 0.000 2.408 19 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 19 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 19 G C 1.415 176.325 174.900 0.017 0.000 1.150 19 G CA 0.992 46.108 45.100 0.026 0.000 0.776 19 G HN 0.372 nan 8.290 nan 0.000 0.542 20 V N -1.158 118.764 119.914 0.013 0.000 2.649 20 V HA 0.008 4.128 4.120 0.000 0.000 0.248 20 V C 2.182 178.279 176.094 0.006 0.000 1.054 20 V CA 1.597 63.902 62.300 0.009 0.000 1.073 20 V CB -0.614 31.213 31.823 0.007 0.000 0.699 20 V HN 0.129 nan 8.190 nan 0.000 0.463 21 N N 1.071 119.775 118.700 0.007 0.000 2.247 21 N HA -0.135 4.605 4.740 0.000 0.000 0.189 21 N C 1.643 177.155 175.510 0.003 0.000 1.009 21 N CA 1.700 54.752 53.050 0.005 0.000 0.872 21 N CB -0.425 38.065 38.487 0.005 0.000 0.980 21 N HN 0.529 nan 8.380 nan 0.000 0.436 22 V N 0.715 120.631 119.914 0.004 0.000 2.256 22 V HA -0.136 3.984 4.120 0.000 0.000 0.240 22 V C 2.329 178.423 176.094 0.000 0.000 1.036 22 V CA 0.843 63.144 62.300 0.002 0.000 1.008 22 V CB -0.625 31.200 31.823 0.003 0.000 0.648 22 V HN 0.180 nan 8.190 nan 0.000 0.453 23 L N 0.800 122.024 121.223 0.001 0.000 2.089 23 L HA -0.218 4.122 4.340 0.000 0.000 0.213 23 L C 2.242 179.111 176.870 -0.002 0.000 1.079 23 L CA 2.556 57.395 54.840 -0.001 0.000 0.758 23 L CB -1.022 41.037 42.059 -0.001 0.000 0.891 23 L HN 0.281 nan 8.230 nan 0.000 0.433 24 A N -0.838 121.982 122.820 -0.000 0.000 1.824 24 A HA -0.173 4.147 4.320 0.000 0.000 0.215 24 A C 1.954 179.537 177.584 -0.002 0.000 1.244 24 A CA 1.404 53.441 52.037 -0.000 0.000 0.604 24 A CB -1.165 17.836 19.000 0.001 0.000 0.900 24 A HN 0.487 nan 8.150 nan 0.000 0.455 25 D N 0.233 120.632 120.400 -0.002 0.000 2.311 25 D HA -0.158 4.482 4.640 0.000 0.000 0.204 25 D C 1.575 177.872 176.300 -0.004 0.000 1.000 25 D CA 1.566 55.564 54.000 -0.003 0.000 0.910 25 D CB -0.265 40.533 40.800 -0.002 0.000 0.900 25 D HN 0.439 nan 8.370 nan 0.000 0.463 26 A N -0.440 122.377 122.820 -0.004 0.000 2.337 26 A HA 0.272 4.592 4.320 0.000 0.000 0.227 26 A C 1.702 179.283 177.584 -0.005 0.000 1.259 26 A CA -0.025 52.009 52.037 -0.005 0.000 0.870 26 A CB 0.575 19.572 19.000 -0.005 0.000 0.927 26 A HN 0.132 nan 8.150 nan 0.000 0.497 27 V N -0.760 119.151 119.914 -0.005 0.000 3.245 27 V HA -0.026 4.094 4.120 0.000 0.000 0.246 27 V C 1.648 177.739 176.094 -0.005 0.000 1.487 27 V CA 0.873 63.170 62.300 -0.005 0.000 1.154 27 V CB 0.026 31.846 31.823 -0.005 0.000 0.971 27 V HN 0.666 nan 8.190 nan 0.000 0.443 28 K N 2.286 122.683 120.400 -0.005 0.000 2.665 28 K HA -0.001 4.319 4.320 0.000 0.000 0.196 28 K C 1.191 177.787 176.600 -0.007 0.000 1.021 28 K CA 1.438 57.721 56.287 -0.006 0.000 1.066 28 K CB -0.164 32.333 32.500 -0.006 0.000 0.849 28 K HN 0.523 nan 8.250 nan 0.000 0.500 29 V N -2.867 117.043 119.914 -0.006 0.000 3.048 29 V HA -0.026 4.094 4.120 0.000 0.000 0.241 29 V C 2.060 178.151 176.094 -0.006 0.000 1.129 29 V CA 0.703 62.999 62.300 -0.007 0.000 1.128 29 V CB -0.191 31.628 31.823 -0.006 0.000 0.849 29 V HN 0.432 nan 8.190 nan 0.000 0.475 30 T N -0.607 113.944 114.554 -0.005 0.000 3.400 30 T HA 0.150 4.500 4.350 0.000 0.000 0.254 30 T C 0.435 175.132 174.700 -0.004 0.000 1.153 30 T CA 0.089 62.186 62.100 -0.005 0.000 1.012 30 T CB -0.879 67.986 68.868 -0.005 0.000 0.994 30 T HN 0.267 nan 8.240 nan 0.000 0.555 31 L N 2.318 123.538 121.223 -0.005 0.000 2.361 31 L HA 0.578 4.918 4.340 0.000 0.000 0.278 31 L C 0.996 177.864 176.870 -0.003 0.000 1.113 31 L CA 1.463 56.300 54.840 -0.004 0.000 0.849 31 L CB -0.388 41.667 42.059 -0.007 0.000 1.155 31 L HN 0.656 nan 8.230 nan 0.000 0.452 32 G N 5.086 113.885 108.800 -0.001 0.000 2.527 32 G HA2 -0.213 3.747 3.960 0.000 0.000 0.227 32 G HA3 -0.213 3.747 3.960 0.000 0.000 0.227 32 G C -2.005 172.896 174.900 0.003 0.000 1.291 32 G CA -0.073 45.029 45.100 0.003 0.000 0.904 32 G HN 0.589 nan 8.290 nan 0.000 0.577 33 P HA 0.216 nan 4.420 nan 0.000 0.226 33 P C 0.879 178.182 177.300 0.004 0.000 1.160 33 P CA 0.820 63.922 63.100 0.004 0.000 0.837 33 P CB 0.238 31.941 31.700 0.005 0.000 0.860 34 K N 1.109 121.513 120.400 0.007 0.000 2.596 34 K HA 0.286 4.606 4.320 0.000 0.000 0.211 34 K C 0.982 177.582 176.600 0.001 0.000 1.046 34 K CA -0.157 56.133 56.287 0.006 0.000 1.202 34 K CB -0.356 32.150 32.500 0.011 0.000 0.925 34 K HN 0.108 nan 8.250 nan 0.000 0.486 35 G N 1.305 110.105 108.800 0.000 0.000 2.483 35 G HA2 0.167 4.127 3.960 0.000 0.000 0.248 35 G HA3 0.167 4.127 3.960 0.000 0.000 0.248 35 G C 0.200 175.099 174.900 -0.002 0.000 1.248 35 G CA -0.460 44.639 45.100 -0.002 0.000 0.838 35 G HN 0.072 nan 8.290 nan 0.000 0.566 36 R N 0.737 121.235 120.500 -0.003 0.000 2.541 36 R HA 0.289 4.629 4.340 0.000 0.000 0.254 36 R C -0.296 176.003 176.300 -0.003 0.000 1.130 36 R CA -0.920 55.178 56.100 -0.003 0.000 1.152 36 R CB 0.075 30.373 30.300 -0.004 0.000 1.222 36 R HN 0.576 nan 8.270 nan 0.000 0.579 37 N N -1.033 117.665 118.700 -0.003 0.000 2.443 37 N HA 0.376 5.116 4.740 0.000 0.000 0.295 37 N C -1.128 174.380 175.510 -0.003 0.000 1.076 37 N CA -0.507 52.542 53.050 -0.003 0.000 0.919 37 N CB 1.763 40.249 38.487 -0.002 0.000 1.176 37 N HN 0.089 nan 8.380 nan 0.000 0.487 38 V N 1.989 121.900 119.914 -0.004 0.000 2.448 38 V HA 0.372 4.492 4.120 0.000 0.000 0.295 38 V C -0.491 175.600 176.094 -0.004 0.000 1.025 38 V CA -0.837 61.460 62.300 -0.005 0.000 0.859 38 V CB 1.736 33.556 31.823 -0.005 0.000 0.988 38 V HN 0.378 nan 8.190 nan 0.000 0.431 39 V N 6.299 126.211 119.914 -0.005 0.000 2.383 39 V HA 0.428 4.548 4.120 0.000 0.000 0.275 39 V C -0.072 176.018 176.094 -0.007 0.000 1.036 39 V CA -0.452 61.846 62.300 -0.005 0.000 0.889 39 V CB 1.142 32.963 31.823 -0.004 0.000 0.985 39 V HN 0.626 nan 8.190 nan 0.000 0.459 40 L N 3.613 124.832 121.223 -0.007 0.000 2.321 40 L HA 0.405 4.745 4.340 0.000 0.000 0.272 40 L C 0.160 177.023 176.870 -0.013 0.000 1.050 40 L CA -0.494 54.340 54.840 -0.010 0.000 0.893 40 L CB 0.855 42.908 42.059 -0.010 0.000 1.272 40 L HN 0.619 nan 8.230 nan 0.000 0.435 41 D N 3.198 123.589 120.400 -0.015 0.000 2.571 41 D HA -0.035 4.605 4.640 0.000 0.000 0.231 41 D C -0.017 176.266 176.300 -0.028 0.000 1.133 41 D CA 1.085 55.073 54.000 -0.019 0.000 0.862 41 D CB 0.876 41.662 40.800 -0.023 0.000 1.179 41 D HN 0.338 nan 8.370 nan 0.000 0.474 42 K N 1.064 121.447 120.400 -0.027 0.000 2.238 42 K HA 0.359 4.679 4.320 0.000 0.000 0.239 42 K C 1.036 177.594 176.600 -0.069 0.000 0.987 42 K CA -0.599 55.665 56.287 -0.039 0.000 0.857 42 K CB 1.230 33.724 32.500 -0.010 0.000 1.154 42 K HN 0.548 nan 8.250 nan 0.000 0.439 43 S N 0.878 116.495 115.700 -0.137 0.000 2.309 43 S HA 0.049 4.519 4.470 0.000 0.000 0.206 43 S C 0.468 174.954 174.600 -0.189 0.000 1.028 43 S CA 0.466 58.496 58.200 -0.282 0.000 0.972 43 S CB -0.333 62.529 63.200 -0.563 0.000 0.961 43 S HN 0.367 nan 8.310 nan 0.000 0.449 44 F N 3.147 123.096 119.950 -0.002 0.000 2.404 44 F HA 0.705 5.232 4.527 0.000 0.000 0.358 44 F C 1.245 177.044 175.800 -0.002 0.000 1.120 44 F CA 0.033 58.032 58.000 -0.002 0.000 1.144 44 F CB 0.571 39.569 39.000 -0.002 0.000 1.133 44 F HN 0.814 nan 8.300 nan 0.000 0.495 45 G N 1.365 110.278 108.800 0.189 0.000 2.342 45 G HA2 0.371 4.331 3.960 0.000 0.000 0.220 45 G HA3 0.371 4.331 3.960 0.000 0.000 0.220 45 G C -1.430 173.508 174.900 0.063 0.000 1.243 45 G CA -0.581 44.580 45.100 0.102 0.000 1.083 45 G HN 0.901 nan 8.290 nan 0.000 0.500 46 A N 0.552 123.397 122.820 0.043 0.000 2.304 46 A HA 0.864 5.184 4.320 0.000 0.000 0.301 46 A C -1.615 175.980 177.584 0.019 0.000 1.132 46 A CA -0.723 51.331 52.037 0.027 0.000 0.819 46 A CB 0.136 19.149 19.000 0.022 0.000 1.094 46 A HN 0.671 nan 8.150 nan 0.000 0.492 47 P HA 0.156 nan 4.420 nan 0.000 0.270 47 P C -0.272 177.031 177.300 0.005 0.000 1.221 47 P CA 0.341 63.444 63.100 0.005 0.000 0.788 47 P CB 0.335 32.036 31.700 0.002 0.000 0.904 48 T N 1.751 116.306 114.554 0.002 0.000 2.794 48 T HA 0.544 4.894 4.350 0.000 0.000 0.280 48 T C 0.081 174.782 174.700 0.000 0.000 0.987 48 T CA -0.330 61.771 62.100 0.002 0.000 0.993 48 T CB 0.203 69.071 68.868 0.001 0.000 0.939 48 T HN 0.156 nan 8.240 nan 0.000 0.449 49 I N 2.710 123.280 120.570 0.001 0.000 2.362 49 I HA 0.576 4.746 4.170 0.000 0.000 0.289 49 I C 0.401 176.518 176.117 -0.000 0.000 0.994 49 I CA -0.479 60.821 61.300 0.000 0.000 1.158 49 I CB 1.728 39.729 38.000 0.001 0.000 1.315 49 I HN 0.515 nan 8.210 nan 0.000 0.451 50 T N 4.193 118.746 114.554 -0.002 0.000 2.762 50 T HA 0.411 4.761 4.350 0.000 0.000 0.301 50 T C -0.270 174.428 174.700 -0.003 0.000 1.299 50 T CA -0.567 61.531 62.100 -0.002 0.000 1.005 50 T CB 1.816 70.682 68.868 -0.003 0.000 1.377 50 T HN 0.675 nan 8.240 nan 0.000 0.504 51 K N 0.756 121.154 120.400 -0.004 0.000 2.501 51 K HA 0.207 4.527 4.320 0.000 0.000 0.204 51 K C -0.812 175.784 176.600 -0.005 0.000 1.067 51 K CA -0.251 56.033 56.287 -0.004 0.000 1.060 51 K CB 0.616 33.114 32.500 -0.003 0.000 0.873 51 K HN 0.371 nan 8.250 nan 0.000 0.540 52 D N 0.931 121.327 120.400 -0.006 0.000 2.483 52 D HA 0.082 4.722 4.640 0.000 0.000 0.220 52 D C 1.311 177.606 176.300 -0.009 0.000 1.173 52 D CA -0.084 53.911 54.000 -0.008 0.000 0.964 52 D CB 0.660 41.455 40.800 -0.009 0.000 1.046 52 D HN 0.272 nan 8.370 nan 0.000 0.517 53 G N 2.092 110.887 108.800 -0.009 0.000 2.605 53 G HA2 -0.275 3.685 3.960 0.000 0.000 0.222 53 G HA3 -0.275 3.685 3.960 0.000 0.000 0.222 53 G C 1.435 176.329 174.900 -0.010 0.000 1.092 53 G CA 0.906 46.001 45.100 -0.008 0.000 0.730 53 G HN 0.472 nan 8.290 nan 0.000 0.588 54 V N 0.510 120.416 119.914 -0.013 0.000 2.283 54 V HA -0.130 3.990 4.120 0.000 0.000 0.243 54 V C 2.989 179.075 176.094 -0.014 0.000 1.039 54 V CA 2.114 64.405 62.300 -0.015 0.000 1.016 54 V CB -0.596 31.215 31.823 -0.019 0.000 0.650 54 V HN 0.367 nan 8.190 nan 0.000 0.449 55 S N -0.023 115.670 115.700 -0.012 0.000 2.382 55 S HA -0.157 4.313 4.470 0.000 0.000 0.228 55 S C 1.974 176.568 174.600 -0.010 0.000 1.027 55 S CA 1.370 59.563 58.200 -0.010 0.000 0.991 55 S CB -0.191 63.004 63.200 -0.008 0.000 0.823 55 S HN 0.357 nan 8.310 nan 0.000 0.469 56 V N 1.588 121.497 119.914 -0.010 0.000 2.626 56 V HA -0.147 3.973 4.120 0.000 0.000 0.252 56 V C 2.427 178.514 176.094 -0.010 0.000 1.067 56 V CA 1.461 63.755 62.300 -0.009 0.000 1.081 56 V CB -1.055 30.763 31.823 -0.008 0.000 0.686 56 V HN 0.523 nan 8.190 nan 0.000 0.468 57 A N -0.191 122.623 122.820 -0.011 0.000 1.832 57 A HA -0.179 4.141 4.320 0.000 0.000 0.214 57 A C 2.334 179.910 177.584 -0.013 0.000 1.200 57 A CA 1.542 53.572 52.037 -0.012 0.000 0.610 57 A CB -0.643 18.349 19.000 -0.013 0.000 0.842 57 A HN 0.373 nan 8.150 nan 0.000 0.444 58 R N -0.236 120.255 120.500 -0.014 0.000 2.196 58 R HA -0.190 4.150 4.340 0.000 0.000 0.259 58 R C 1.006 177.297 176.300 -0.015 0.000 1.154 58 R CA 1.724 57.815 56.100 -0.015 0.000 0.976 58 R CB -0.332 29.959 30.300 -0.015 0.000 0.888 58 R HN 0.509 nan 8.270 nan 0.000 0.453 59 E N 0.081 120.272 120.200 -0.014 0.000 2.416 59 E HA 0.052 4.402 4.350 0.000 0.000 0.189 59 E C 0.148 176.739 176.600 -0.015 0.000 1.091 59 E CA 0.223 56.614 56.400 -0.015 0.000 0.889 59 E CB 0.143 29.834 29.700 -0.016 0.000 1.015 59 E HN 0.235 nan 8.360 nan 0.000 0.479 60 I N 1.024 121.586 120.570 -0.013 0.000 2.437 60 I HA 0.313 4.483 4.170 0.000 0.000 0.298 60 I C 0.135 176.246 176.117 -0.010 0.000 0.984 60 I CA -0.351 60.943 61.300 -0.011 0.000 1.214 60 I CB 1.503 39.498 38.000 -0.008 0.000 1.365 60 I HN -0.028 nan 8.210 nan 0.000 0.469 61 E N 6.453 126.647 120.200 -0.009 0.000 2.879 61 E HA 0.267 4.617 4.350 0.000 0.000 0.345 61 E C -1.901 174.693 176.600 -0.009 0.000 0.955 61 E CA -0.423 55.972 56.400 -0.008 0.000 0.801 61 E CB 1.149 30.842 29.700 -0.012 0.000 1.324 61 E HN 0.441 nan 8.360 nan 0.000 0.417 62 L N 2.747 123.967 121.223 -0.005 0.000 2.472 62 L HA 0.409 4.749 4.340 0.000 0.000 0.256 62 L C 1.659 178.521 176.870 -0.014 0.000 1.111 62 L CA -0.449 54.387 54.840 -0.007 0.000 0.800 62 L CB 0.654 42.714 42.059 0.001 0.000 1.286 62 L HN 0.742 nan 8.230 nan 0.000 0.479 63 E N 0.315 120.503 120.200 -0.019 0.000 2.011 63 E HA -0.160 4.190 4.350 0.000 0.000 0.191 63 E C 0.446 177.019 176.600 -0.044 0.000 0.980 63 E CA 0.167 56.549 56.400 -0.031 0.000 0.814 63 E CB 0.123 29.805 29.700 -0.030 0.000 0.775 63 E HN 0.688 nan 8.360 nan 0.000 0.454 64 D N 1.315 121.690 120.400 -0.041 0.000 2.433 64 D HA -0.111 4.529 4.640 0.000 0.000 0.274 64 D C 0.647 176.904 176.300 -0.071 0.000 1.344 64 D CA 0.175 54.136 54.000 -0.065 0.000 0.989 64 D CB 0.525 41.309 40.800 -0.027 0.000 1.116 64 D HN 0.127 nan 8.370 nan 0.000 0.533 65 K N 3.362 123.673 120.400 -0.149 0.000 2.184 65 K HA -0.232 4.088 4.320 0.000 0.000 0.210 65 K C 1.694 178.304 176.600 0.016 0.000 1.048 65 K CA 1.347 57.553 56.287 -0.135 0.000 0.931 65 K CB -0.356 31.983 32.500 -0.268 0.000 0.718 65 K HN 0.462 nan 8.250 nan 0.000 0.465 66 F N 1.380 121.318 119.950 -0.021 0.000 2.074 66 F HA -0.018 4.509 4.527 0.000 0.000 0.290 66 F C 2.472 178.264 175.800 -0.014 0.000 1.118 66 F CA 0.593 58.582 58.000 -0.019 0.000 1.199 66 F CB -1.139 37.846 39.000 -0.024 0.000 1.012 66 F HN 0.086 nan 8.300 nan 0.000 0.472 67 E N 0.279 120.596 120.200 0.195 0.000 2.108 67 E HA -0.350 4.000 4.350 0.000 0.000 0.203 67 E C 1.887 178.530 176.600 0.073 0.000 1.022 67 E CA 1.849 58.308 56.400 0.099 0.000 0.823 67 E CB -0.662 29.075 29.700 0.061 0.000 0.744 67 E HN 0.411 nan 8.360 nan 0.000 0.456 68 N N 0.575 119.312 118.700 0.063 0.000 2.061 68 N HA -0.194 4.546 4.740 0.000 0.000 0.193 68 N C 1.917 177.456 175.510 0.049 0.000 1.030 68 N CA 1.600 54.674 53.050 0.041 0.000 0.856 68 N CB -0.066 38.435 38.487 0.024 0.000 1.023 68 N HN 0.080 nan 8.380 nan 0.000 0.424 69 M N -0.386 119.264 119.600 0.083 0.000 2.089 69 M HA -0.159 4.321 4.480 0.000 0.000 0.257 69 M C 2.189 178.516 176.300 0.045 0.000 1.071 69 M CA 1.960 57.306 55.300 0.076 0.000 1.096 69 M CB -0.876 31.799 32.600 0.125 0.000 1.330 69 M HN 0.435 nan 8.290 nan 0.000 0.403 70 G N -0.304 108.522 108.800 0.043 0.000 2.524 70 G HA2 -0.156 3.804 3.960 0.000 0.000 0.215 70 G HA3 -0.156 3.804 3.960 0.000 0.000 0.215 70 G C 1.523 176.433 174.900 0.017 0.000 1.239 70 G CA 1.029 46.142 45.100 0.021 0.000 0.798 70 G HN 0.570 nan 8.290 nan 0.000 0.557 71 A N -0.611 122.220 122.820 0.019 0.000 2.148 71 A HA -0.115 4.205 4.320 0.000 0.000 0.222 71 A C 2.271 179.859 177.584 0.006 0.000 1.161 71 A CA 1.987 54.031 52.037 0.011 0.000 0.662 71 A CB -0.256 18.751 19.000 0.011 0.000 0.799 71 A HN 0.385 nan 8.150 nan 0.000 0.466 72 Q N -1.411 118.395 119.800 0.010 0.000 2.424 72 Q HA 0.140 4.480 4.340 0.000 0.000 0.204 72 Q C 1.891 177.890 176.000 -0.002 0.000 0.933 72 Q CA 0.622 56.427 55.803 0.004 0.000 0.929 72 Q CB 0.003 28.746 28.738 0.009 0.000 1.037 72 Q HN 0.830 nan 8.270 nan 0.000 0.511 73 M N -0.768 118.832 119.600 0.000 0.000 2.142 73 M HA -0.085 4.395 4.480 0.000 0.000 0.256 73 M C 2.218 178.510 176.300 -0.013 0.000 1.098 73 M CA 0.966 56.262 55.300 -0.006 0.000 1.151 73 M CB -0.774 31.826 32.600 -0.000 0.000 1.299 73 M HN 0.038 nan 8.290 nan 0.000 0.431 74 V N 1.083 120.993 119.914 -0.006 0.000 2.370 74 V HA -0.334 3.786 4.120 0.000 0.000 0.252 74 V C 2.189 178.273 176.094 -0.017 0.000 1.068 74 V CA 2.504 64.800 62.300 -0.007 0.000 1.061 74 V CB -0.704 31.120 31.823 0.002 0.000 0.656 74 V HN 0.552 nan 8.190 nan 0.000 0.455 75 K N -0.715 119.675 120.400 -0.016 0.000 2.097 75 K HA -0.204 4.116 4.320 0.000 0.000 0.206 75 K C 2.321 178.899 176.600 -0.037 0.000 1.049 75 K CA 1.744 58.018 56.287 -0.022 0.000 0.933 75 K CB -0.275 32.215 32.500 -0.015 0.000 0.717 75 K HN 0.572 nan 8.250 nan 0.000 0.442 76 E N 0.445 120.621 120.200 -0.040 0.000 2.208 76 E HA -0.112 4.238 4.350 0.000 0.000 0.193 76 E C 1.851 178.393 176.600 -0.098 0.000 0.988 76 E CA 0.558 56.924 56.400 -0.056 0.000 0.828 76 E CB 0.174 29.848 29.700 -0.043 0.000 0.763 76 E HN 0.179 nan 8.360 nan 0.000 0.478 77 V N 0.485 120.337 119.914 -0.102 0.000 2.446 77 V HA -0.090 4.030 4.120 0.000 0.000 0.244 77 V C 2.282 178.235 176.094 -0.236 0.000 1.039 77 V CA 1.597 63.786 62.300 -0.184 0.000 1.045 77 V CB -0.262 31.496 31.823 -0.108 0.000 0.681 77 V HN 0.283 nan 8.190 nan 0.000 0.459 78 A N 0.582 123.337 122.820 -0.109 0.000 1.917 78 A HA -0.269 4.051 4.320 0.000 0.000 0.219 78 A C 2.524 180.052 177.584 -0.092 0.000 1.182 78 A CA 2.732 54.731 52.037 -0.063 0.000 0.633 78 A CB -1.179 17.809 19.000 -0.021 0.000 0.819 78 A HN 0.909 nan 8.150 nan 0.000 0.448 79 S N -0.216 115.424 115.700 -0.099 0.000 2.462 79 S HA -0.227 4.243 4.470 0.000 0.000 0.243 79 S C 1.686 176.215 174.600 -0.120 0.000 1.003 79 S CA 1.721 59.869 58.200 -0.087 0.000 0.970 79 S CB -0.416 62.740 63.200 -0.073 0.000 0.762 79 S HN 0.659 nan 8.310 nan 0.000 0.510 80 K N 1.087 121.341 120.400 -0.243 0.000 2.167 80 K HA 0.219 4.539 4.320 0.000 0.000 0.203 80 K C 2.586 179.117 176.600 -0.115 0.000 1.052 80 K CA 0.848 56.937 56.287 -0.331 0.000 0.956 80 K CB -0.455 31.537 32.500 -0.846 0.000 0.735 80 K HN 0.478 nan 8.250 nan 0.000 0.451 81 A N 1.907 124.720 122.820 -0.012 0.000 1.865 81 A HA -0.264 4.056 4.320 0.000 0.000 0.217 81 A C 1.925 179.570 177.584 0.102 0.000 1.191 81 A CA 2.077 54.242 52.037 0.213 0.000 0.623 81 A CB -0.814 18.304 19.000 0.196 0.000 0.826 81 A HN 0.300 nan 8.150 nan 0.000 0.444 82 N N 0.031 118.750 118.700 0.032 0.000 2.104 82 N HA -0.165 4.575 4.740 0.000 0.000 0.190 82 N C 1.233 176.747 175.510 0.007 0.000 1.024 82 N CA 1.727 54.778 53.050 0.002 0.000 0.853 82 N CB -0.214 38.257 38.487 -0.026 0.000 1.008 82 N HN 0.432 nan 8.380 nan 0.000 0.424 83 D N -0.534 119.872 120.400 0.011 0.000 2.178 83 D HA -0.113 4.527 4.640 0.000 0.000 0.201 83 D C 1.568 177.903 176.300 0.059 0.000 0.980 83 D CA 1.184 55.196 54.000 0.020 0.000 0.842 83 D CB -0.173 40.625 40.800 -0.004 0.000 0.948 83 D HN 0.436 nan 8.370 nan 0.000 0.472 84 A N 0.876 123.751 122.820 0.091 0.000 1.859 84 A HA 0.310 4.630 4.320 0.000 0.000 0.212 84 A C 2.135 179.776 177.584 0.095 0.000 1.238 84 A CA 1.363 53.462 52.037 0.104 0.000 0.613 84 A CB -0.721 18.366 19.000 0.146 0.000 0.904 84 A HN 0.201 nan 8.150 nan 0.000 0.457 85 A N -1.703 121.171 122.820 0.091 0.000 1.833 85 A HA 0.403 4.723 4.320 0.000 0.000 0.215 85 A C 1.827 179.469 177.584 0.097 0.000 1.275 85 A CA 2.164 54.250 52.037 0.081 0.000 0.602 85 A CB -0.863 18.174 19.000 0.062 0.000 0.929 85 A HN 1.659 nan 8.150 nan 0.000 0.462 86 G N -2.239 106.583 108.800 0.038 0.000 4.362 86 G HA2 0.317 4.277 3.960 0.000 0.000 0.220 86 G HA3 0.317 4.277 3.960 0.000 0.000 0.220 86 G C -0.383 174.478 174.900 -0.065 0.000 0.795 86 G CA 0.734 45.805 45.100 -0.048 0.000 0.920 86 G HN 0.799 nan 8.290 nan 0.000 0.715 87 D N -2.795 117.596 120.400 -0.014 0.000 2.851 87 D HA 0.520 5.160 4.640 0.000 0.000 0.339 87 D C 1.194 177.502 176.300 0.013 0.000 1.347 87 D CA 1.129 55.122 54.000 -0.010 0.000 0.888 87 D CB 0.279 41.075 40.800 -0.006 0.000 1.431 87 D HN 1.209 nan 8.370 nan 0.000 0.509 88 G N -1.011 107.797 108.800 0.014 0.000 2.308 88 G HA2 -0.333 3.627 3.960 0.000 0.000 0.221 88 G HA3 -0.333 3.627 3.960 0.000 0.000 0.221 88 G C 1.390 176.307 174.900 0.028 0.000 1.032 88 G CA 1.168 46.285 45.100 0.027 0.000 0.623 88 G HN 1.276 nan 8.290 nan 0.000 0.506 89 T N -0.652 113.914 114.554 0.020 0.000 2.649 89 T HA -0.240 4.110 4.350 0.000 0.000 0.268 89 T C 2.228 176.933 174.700 0.008 0.000 1.036 89 T CA 3.195 65.302 62.100 0.011 0.000 1.157 89 T CB -1.230 67.635 68.868 -0.006 0.000 0.861 89 T HN 0.688 nan 8.240 nan 0.000 0.445 90 T N 1.448 116.005 114.554 0.004 0.000 2.788 90 T HA -0.070 4.280 4.350 0.000 0.000 0.268 90 T C 2.231 176.935 174.700 0.007 0.000 1.044 90 T CA 1.798 63.900 62.100 0.002 0.000 1.139 90 T CB -0.837 68.031 68.868 -0.001 0.000 0.867 90 T HN 0.649 nan 8.240 nan 0.000 0.454 91 T N 2.093 116.654 114.554 0.012 0.000 2.732 91 T HA 0.094 4.444 4.350 0.000 0.000 0.261 91 T C 2.507 177.221 174.700 0.022 0.000 1.040 91 T CA 0.929 63.038 62.100 0.015 0.000 1.145 91 T CB -0.712 68.166 68.868 0.018 0.000 0.866 91 T HN 0.407 nan 8.240 nan 0.000 0.427 92 A N 2.014 124.855 122.820 0.034 0.000 1.869 92 A HA -0.236 4.084 4.320 0.000 0.000 0.218 92 A C 2.565 180.169 177.584 0.032 0.000 1.203 92 A CA 2.592 54.658 52.037 0.048 0.000 0.638 92 A CB -1.675 17.366 19.000 0.068 0.000 0.831 92 A HN 0.483 nan 8.150 nan 0.000 0.450 93 T N -0.794 113.772 114.554 0.021 0.000 2.685 93 T HA -0.187 4.163 4.350 0.000 0.000 0.268 93 T C 1.821 176.527 174.700 0.010 0.000 1.034 93 T CA 1.783 63.890 62.100 0.012 0.000 1.149 93 T CB -0.672 68.199 68.868 0.004 0.000 0.860 93 T HN 0.407 nan 8.240 nan 0.000 0.449 94 V N 0.493 120.412 119.914 0.009 0.000 2.667 94 V HA 0.031 4.151 4.120 0.000 0.000 0.252 94 V C 2.036 178.135 176.094 0.007 0.000 1.065 94 V CA 1.201 63.505 62.300 0.006 0.000 1.083 94 V CB -0.477 31.347 31.823 0.002 0.000 0.692 94 V HN 0.476 nan 8.190 nan 0.000 0.468 95 L N 0.096 121.327 121.223 0.013 0.000 2.007 95 L HA 0.032 4.372 4.340 0.000 0.000 0.205 95 L C 2.892 179.771 176.870 0.015 0.000 1.073 95 L CA 1.547 56.396 54.840 0.014 0.000 0.744 95 L CB -0.964 41.107 42.059 0.021 0.000 0.898 95 L HN 0.390 nan 8.230 nan 0.000 0.435 96 A N -0.458 122.374 122.820 0.021 0.000 1.869 96 A HA -0.363 3.957 4.320 0.000 0.000 0.218 96 A C 2.226 179.818 177.584 0.013 0.000 1.203 96 A CA 2.317 54.366 52.037 0.020 0.000 0.638 96 A CB -0.962 18.052 19.000 0.022 0.000 0.831 96 A HN 0.525 nan 8.150 nan 0.000 0.450 97 Q N -0.739 119.067 119.800 0.010 0.000 2.118 97 Q HA -0.291 4.049 4.340 0.000 0.000 0.211 97 Q C 2.289 178.292 176.000 0.005 0.000 0.998 97 Q CA 2.409 58.215 55.803 0.006 0.000 0.872 97 Q CB -0.413 28.328 28.738 0.004 0.000 0.925 97 Q HN 0.655 nan 8.270 nan 0.000 0.414 98 A N 0.507 123.330 122.820 0.005 0.000 1.908 98 A HA -0.185 4.135 4.320 0.000 0.000 0.218 98 A C 1.997 179.584 177.584 0.004 0.000 1.181 98 A CA 1.609 53.648 52.037 0.004 0.000 0.627 98 A CB -0.652 18.349 19.000 0.003 0.000 0.818 98 A HN 0.474 nan 8.150 nan 0.000 0.445 99 I N -0.298 120.276 120.570 0.007 0.000 2.133 99 I HA -0.231 3.939 4.170 0.000 0.000 0.238 99 I C 2.316 178.437 176.117 0.006 0.000 1.074 99 I CA 1.384 62.688 61.300 0.007 0.000 1.342 99 I CB -0.536 37.470 38.000 0.010 0.000 1.053 99 I HN 0.262 nan 8.210 nan 0.000 0.404 100 I N 0.866 121.440 120.570 0.007 0.000 2.194 100 I HA -0.313 3.857 4.170 0.000 0.000 0.246 100 I C 2.586 178.705 176.117 0.003 0.000 1.093 100 I CA 1.838 63.141 61.300 0.005 0.000 1.355 100 I CB -0.970 37.034 38.000 0.006 0.000 1.046 100 I HN 0.318 nan 8.210 nan 0.000 0.413 101 T N -0.080 114.476 114.554 0.003 0.000 2.759 101 T HA -0.152 4.198 4.350 0.000 0.000 0.269 101 T C 1.783 176.484 174.700 0.002 0.000 1.042 101 T CA 1.234 63.336 62.100 0.002 0.000 1.140 101 T CB -0.139 68.730 68.868 0.002 0.000 0.864 101 T HN 0.313 nan 8.240 nan 0.000 0.455 102 E N 0.306 120.507 120.200 0.002 0.000 2.276 102 E HA 0.143 4.493 4.350 0.000 0.000 0.193 102 E C 2.429 179.030 176.600 0.002 0.000 0.983 102 E CA 0.439 56.840 56.400 0.002 0.000 0.861 102 E CB -0.436 29.265 29.700 0.002 0.000 0.817 102 E HN 0.530 nan 8.360 nan 0.000 0.485 103 G N 1.759 110.560 108.800 0.002 0.000 2.464 103 G HA2 -0.211 3.749 3.960 0.000 0.000 0.214 103 G HA3 -0.211 3.749 3.960 0.000 0.000 0.214 103 G C 1.640 176.540 174.900 0.001 0.000 1.218 103 G CA 0.467 45.568 45.100 0.002 0.000 0.794 103 G HN 0.181 nan 8.290 nan 0.000 0.542 104 L N 0.308 121.531 121.223 0.001 0.000 2.261 104 L HA -0.068 4.272 4.340 0.000 0.000 0.216 104 L C 2.738 179.608 176.870 0.001 0.000 1.114 104 L CA 1.277 56.117 54.840 0.000 0.000 0.777 104 L CB -0.362 41.697 42.059 -0.000 0.000 0.910 104 L HN 0.247 nan 8.230 nan 0.000 0.440 105 K N 0.250 120.651 120.400 0.001 0.000 2.288 105 K HA -0.095 4.225 4.320 0.000 0.000 0.201 105 K C 2.068 178.668 176.600 0.001 0.000 1.048 105 K CA 0.968 57.255 56.287 0.001 0.000 0.956 105 K CB 0.105 32.605 32.500 0.001 0.000 0.746 105 K HN 0.302 nan 8.250 nan 0.000 0.461 106 A N 0.144 122.964 122.820 0.001 0.000 1.862 106 A HA -0.014 4.306 4.320 0.000 0.000 0.211 106 A C 2.096 179.680 177.584 -0.000 0.000 1.220 106 A CA 0.756 52.793 52.037 0.000 0.000 0.616 106 A CB -0.627 18.373 19.000 0.000 0.000 0.878 106 A HN 0.065 nan 8.150 nan 0.000 0.453 107 V N 0.528 120.441 119.914 -0.000 0.000 2.233 107 V HA -0.363 3.757 4.120 0.000 0.000 0.252 107 V C 2.958 179.052 176.094 -0.001 0.000 1.063 107 V CA 2.369 64.668 62.300 -0.001 0.000 1.032 107 V CB -1.300 30.522 31.823 -0.002 0.000 0.645 107 V HN 0.606 nan 8.190 nan 0.000 0.446 108 A N -0.682 122.138 122.820 0.000 0.000 2.225 108 A HA 0.121 4.441 4.320 0.000 0.000 0.215 108 A C 2.130 179.715 177.584 0.001 0.000 1.164 108 A CA 1.528 53.566 52.037 0.002 0.000 0.710 108 A CB -0.512 18.489 19.000 0.003 0.000 0.780 108 A HN 0.650 nan 8.150 nan 0.000 0.473 109 A N -2.087 120.734 122.820 0.001 0.000 2.218 109 A HA 0.445 4.765 4.320 0.000 0.000 0.209 109 A C 1.615 179.199 177.584 0.000 0.000 1.168 109 A CA 1.181 53.218 52.037 0.001 0.000 0.804 109 A CB -0.361 18.639 19.000 0.001 0.000 0.834 109 A HN 1.672 nan 8.150 nan 0.000 0.482 110 G N -1.968 106.831 108.800 -0.001 0.000 2.205 110 G HA2 -0.143 3.817 3.960 0.000 0.000 0.180 110 G HA3 -0.143 3.817 3.960 0.000 0.000 0.180 110 G C 0.084 174.983 174.900 -0.002 0.000 1.004 110 G CA 0.028 45.127 45.100 -0.001 0.000 0.670 110 G HN 0.285 nan 8.290 nan 0.000 0.496 111 M N 0.854 120.453 119.600 -0.002 0.000 2.359 111 M HA 0.359 4.839 4.480 0.000 0.000 0.322 111 M C 0.555 176.853 176.300 -0.004 0.000 1.166 111 M CA -0.764 54.535 55.300 -0.003 0.000 1.067 111 M CB 0.800 33.399 32.600 -0.002 0.000 1.523 111 M HN 0.159 nan 8.290 nan 0.000 0.467 112 N N 1.866 120.564 118.700 -0.004 0.000 2.497 112 N HA 0.112 4.852 4.740 0.000 0.000 0.268 112 N C -2.269 173.238 175.510 -0.005 0.000 1.171 112 N CA -1.220 51.827 53.050 -0.005 0.000 0.948 112 N CB 1.308 39.791 38.487 -0.006 0.000 1.069 112 N HN 0.255 nan 8.380 nan 0.000 0.460 113 P HA -0.040 nan 4.420 nan 0.000 0.214 113 P C 1.739 179.037 177.300 -0.004 0.000 1.162 113 P CA 1.142 64.240 63.100 -0.004 0.000 0.874 113 P CB 0.176 31.872 31.700 -0.006 0.000 0.784 114 M N -0.519 119.078 119.600 -0.005 0.000 2.337 114 M HA -0.161 4.319 4.480 0.000 0.000 0.261 114 M C 1.129 177.428 176.300 -0.003 0.000 1.067 114 M CA 1.651 56.948 55.300 -0.004 0.000 1.074 114 M CB -1.457 31.139 32.600 -0.006 0.000 1.395 114 M HN 0.006 nan 8.290 nan 0.000 0.431 115 D N -0.143 120.256 120.400 -0.003 0.000 2.144 115 D HA 0.032 4.672 4.640 0.000 0.000 0.207 115 D C 2.228 178.527 176.300 -0.001 0.000 0.970 115 D CA 0.695 54.694 54.000 -0.002 0.000 0.853 115 D CB -0.200 40.598 40.800 -0.003 0.000 1.007 115 D HN 0.295 nan 8.370 nan 0.000 0.469 116 L N 1.051 122.273 121.223 -0.001 0.000 2.137 116 L HA -0.225 4.115 4.340 0.000 0.000 0.213 116 L C 2.464 179.335 176.870 0.001 0.000 1.085 116 L CA 1.242 56.082 54.840 -0.000 0.000 0.760 116 L CB -0.369 41.690 42.059 -0.000 0.000 0.893 116 L HN 0.044 nan 8.230 nan 0.000 0.434 117 K N 0.297 120.697 120.400 0.001 0.000 2.097 117 K HA -0.200 4.120 4.320 0.000 0.000 0.205 117 K C 2.305 178.906 176.600 0.002 0.000 1.050 117 K CA 1.088 57.376 56.287 0.002 0.000 0.938 117 K CB 0.066 32.567 32.500 0.003 0.000 0.718 117 K HN 0.119 nan 8.250 nan 0.000 0.442 118 R N -0.146 120.354 120.500 0.000 0.000 2.062 118 R HA -0.057 4.283 4.340 0.000 0.000 0.231 118 R C 2.373 178.673 176.300 -0.000 0.000 1.136 118 R CA 1.645 57.745 56.100 -0.000 0.000 0.948 118 R CB -0.698 29.602 30.300 -0.001 0.000 0.845 118 R HN 0.383 nan 8.270 nan 0.000 0.430 119 G N 1.133 109.933 108.800 -0.000 0.000 2.547 119 G HA2 -0.309 3.651 3.960 0.000 0.000 0.221 119 G HA3 -0.309 3.651 3.960 0.000 0.000 0.221 119 G C 1.442 176.342 174.900 0.000 0.000 1.140 119 G CA 1.285 46.385 45.100 -0.000 0.000 0.760 119 G HN 0.302 nan 8.290 nan 0.000 0.583 120 I N 0.596 121.167 120.570 0.001 0.000 2.202 120 I HA -0.120 4.050 4.170 0.000 0.000 0.242 120 I C 2.239 178.356 176.117 0.000 0.000 1.091 120 I CA 1.290 62.591 61.300 0.002 0.000 1.368 120 I CB -0.177 37.825 38.000 0.004 0.000 1.058 120 I HN 0.085 nan 8.210 nan 0.000 0.410 121 D N 0.541 120.941 120.400 0.000 0.000 2.264 121 D HA -0.184 4.456 4.640 0.000 0.000 0.208 121 D C 2.005 178.303 176.300 -0.004 0.000 0.966 121 D CA 0.998 54.997 54.000 -0.002 0.000 0.864 121 D CB 0.000 40.800 40.800 -0.001 0.000 0.933 121 D HN 0.341 nan 8.370 nan 0.000 0.499 122 K N 0.824 121.222 120.400 -0.003 0.000 2.005 122 K HA -0.017 4.303 4.320 0.000 0.000 0.206 122 K C 2.128 178.725 176.600 -0.004 0.000 1.044 122 K CA 0.927 57.212 56.287 -0.003 0.000 0.942 122 K CB -0.029 32.470 32.500 -0.002 0.000 0.727 122 K HN -0.072 nan 8.250 nan 0.000 0.439 123 A N 0.871 123.690 122.820 -0.002 0.000 2.009 123 A HA -0.176 4.144 4.320 0.000 0.000 0.222 123 A C 2.190 179.772 177.584 -0.004 0.000 1.175 123 A CA 1.948 53.984 52.037 -0.002 0.000 0.651 123 A CB -0.725 18.274 19.000 -0.000 0.000 0.815 123 A HN 0.221 nan 8.150 nan 0.000 0.459 124 V N -0.844 119.067 119.914 -0.005 0.000 2.256 124 V HA -0.177 3.943 4.120 0.000 0.000 0.240 124 V C 2.660 178.746 176.094 -0.013 0.000 1.036 124 V CA 2.311 64.606 62.300 -0.010 0.000 1.008 124 V CB -1.244 30.572 31.823 -0.012 0.000 0.648 124 V HN 0.600 nan 8.190 nan 0.000 0.453 125 T N 0.661 115.207 114.554 -0.013 0.000 2.792 125 T HA -0.263 4.087 4.350 0.000 0.000 0.268 125 T C 1.823 176.516 174.700 -0.011 0.000 1.059 125 T CA 1.702 63.793 62.100 -0.015 0.000 1.136 125 T CB -0.409 68.452 68.868 -0.012 0.000 0.846 125 T HN 0.569 nan 8.240 nan 0.000 0.489 126 A N 1.400 124.215 122.820 -0.008 0.000 1.835 126 A HA 0.435 4.755 4.320 0.000 0.000 0.213 126 A C 2.708 180.289 177.584 -0.005 0.000 1.210 126 A CA 1.262 53.296 52.037 -0.005 0.000 0.605 126 A CB -1.260 17.738 19.000 -0.003 0.000 0.860 126 A HN 0.479 nan 8.150 nan 0.000 0.447 127 A N -0.341 122.476 122.820 -0.005 0.000 2.032 127 A HA -0.036 4.284 4.320 0.000 0.000 0.221 127 A C 2.104 179.684 177.584 -0.007 0.000 1.165 127 A CA 1.856 53.891 52.037 -0.003 0.000 0.645 127 A CB -0.921 18.077 19.000 -0.003 0.000 0.807 127 A HN 0.444 nan 8.150 nan 0.000 0.453 128 V N -0.333 119.573 119.914 -0.012 0.000 2.515 128 V HA -0.243 3.877 4.120 0.000 0.000 0.250 128 V C 2.280 178.366 176.094 -0.012 0.000 1.058 128 V CA 2.241 64.531 62.300 -0.017 0.000 1.064 128 V CB -0.720 31.087 31.823 -0.026 0.000 0.675 128 V HN 0.659 nan 8.190 nan 0.000 0.461 129 E N -0.208 119.986 120.200 -0.009 0.000 2.075 129 E HA -0.150 4.200 4.350 0.000 0.000 0.190 129 E C 2.184 178.783 176.600 -0.002 0.000 0.969 129 E CA 0.624 57.020 56.400 -0.006 0.000 0.815 129 E CB -0.102 29.595 29.700 -0.005 0.000 0.776 129 E HN 0.441 nan 8.360 nan 0.000 0.457 130 E N 0.984 121.184 120.200 -0.000 0.000 2.273 130 E HA -0.201 4.149 4.350 0.000 0.000 0.198 130 E C 1.716 178.319 176.600 0.005 0.000 1.002 130 E CA 0.581 56.983 56.400 0.003 0.000 0.828 130 E CB -0.040 29.663 29.700 0.004 0.000 0.747 130 E HN 0.124 nan 8.360 nan 0.000 0.491 131 L N 0.227 121.451 121.223 0.002 0.000 2.162 131 L HA 0.020 4.360 4.340 0.000 0.000 0.205 131 L C 1.687 178.559 176.870 0.003 0.000 1.086 131 L CA 1.314 56.156 54.840 0.003 0.000 0.778 131 L CB -0.025 42.034 42.059 -0.001 0.000 0.928 131 L HN -0.075 nan 8.230 nan 0.000 0.446 132 K N -0.385 120.015 120.400 0.000 0.000 2.574 132 K HA -0.039 4.281 4.320 0.000 0.000 0.193 132 K C 1.778 178.381 176.600 0.004 0.000 1.035 132 K CA 0.585 56.872 56.287 0.001 0.000 0.982 132 K CB -0.080 32.419 32.500 -0.002 0.000 0.795 132 K HN 0.445 nan 8.250 nan 0.000 0.491 133 A N 1.477 124.300 122.820 0.005 0.000 1.835 133 A HA -0.076 4.244 4.320 0.000 0.000 0.213 133 A C 1.986 179.576 177.584 0.010 0.000 1.210 133 A CA 0.732 52.773 52.037 0.007 0.000 0.605 133 A CB -0.493 18.512 19.000 0.008 0.000 0.860 133 A HN 0.112 nan 8.150 nan 0.000 0.447 134 L N 0.484 121.715 121.223 0.013 0.000 2.081 134 L HA -0.116 4.224 4.340 0.000 0.000 0.212 134 L C 1.544 178.423 176.870 0.015 0.000 1.080 134 L CA 1.171 56.021 54.840 0.017 0.000 0.754 134 L CB -1.245 40.826 42.059 0.020 0.000 0.893 134 L HN 0.429 nan 8.230 nan 0.000 0.433 135 S N 0.464 116.171 115.700 0.012 0.000 2.885 135 S HA 0.000 4.470 4.470 0.000 0.000 0.334 135 S C -0.086 174.520 174.600 0.010 0.000 1.224 135 S CA -0.281 57.925 58.200 0.010 0.000 1.080 135 S CB -0.059 63.145 63.200 0.007 0.000 0.801 135 S HN 0.074 nan 8.310 nan 0.000 0.510 136 V N 9.784 129.705 119.914 0.012 0.000 2.294 136 V HA 0.303 4.423 4.120 0.000 0.000 0.272 136 V C -1.656 174.444 176.094 0.010 0.000 1.027 136 V CA -1.708 60.599 62.300 0.011 0.000 0.823 136 V CB 0.618 32.450 31.823 0.014 0.000 1.030 136 V HN 0.778 nan 8.190 nan 0.000 0.457 137 P HA -0.148 nan 4.420 nan 0.000 0.277 137 P C -0.123 177.181 177.300 0.007 0.000 1.237 137 P CA 0.219 63.323 63.100 0.007 0.000 0.819 137 P CB 0.306 32.010 31.700 0.005 0.000 0.841 138 C N 0.939 120.242 119.300 0.006 0.000 3.166 138 C HA 0.311 4.771 4.460 0.000 0.000 0.277 138 C C 1.168 176.160 174.990 0.003 0.000 0.984 138 C CA 0.033 59.054 59.018 0.005 0.000 1.142 138 C CB -1.324 26.420 27.740 0.006 0.000 1.721 138 C HN 0.556 nan 8.230 nan 0.000 0.628 139 S N 0.581 116.283 115.700 0.003 0.000 2.527 139 S HA 0.089 4.559 4.470 0.000 0.000 0.227 139 S C 0.344 174.945 174.600 0.001 0.000 1.059 139 S CA 0.143 58.344 58.200 0.001 0.000 0.919 139 S CB 0.054 63.255 63.200 0.001 0.000 0.805 139 S HN 0.920 nan 8.310 nan 0.000 0.500 140 D N 2.332 122.733 120.400 0.002 0.000 2.348 140 D HA 0.086 4.726 4.640 0.000 0.000 0.253 140 D C 0.687 176.987 176.300 0.001 0.000 1.161 140 D CA 0.002 54.002 54.000 0.001 0.000 0.876 140 D CB 1.132 41.933 40.800 0.002 0.000 1.160 140 D HN 0.161 nan 8.370 nan 0.000 0.459 141 S N 1.648 117.348 115.700 0.000 0.000 2.559 141 S HA -0.241 4.229 4.470 0.000 0.000 0.250 141 S C 1.352 175.952 174.600 0.001 0.000 0.977 141 S CA 0.704 58.904 58.200 -0.000 0.000 0.958 141 S CB -0.296 62.903 63.200 -0.001 0.000 0.751 141 S HN 0.657 nan 8.310 nan 0.000 0.534 142 K N 1.343 121.744 120.400 0.001 0.000 2.141 142 K HA 0.254 4.574 4.320 0.000 0.000 0.202 142 K C 2.235 178.837 176.600 0.003 0.000 1.045 142 K CA 0.746 57.034 56.287 0.002 0.000 0.971 142 K CB -0.430 32.071 32.500 0.002 0.000 0.795 142 K HN 0.355 nan 8.250 nan 0.000 0.459 143 A N 1.327 124.149 122.820 0.004 0.000 2.014 143 A HA -0.005 4.315 4.320 0.000 0.000 0.218 143 A C 1.974 179.561 177.584 0.005 0.000 1.163 143 A CA 0.736 52.776 52.037 0.005 0.000 0.652 143 A CB -0.429 18.575 19.000 0.005 0.000 0.808 143 A HN 0.322 nan 8.150 nan 0.000 0.449 144 I N -0.327 120.245 120.570 0.004 0.000 2.286 144 I HA -0.290 3.880 4.170 0.000 0.000 0.248 144 I C 2.958 179.077 176.117 0.004 0.000 1.115 144 I CA 0.987 62.289 61.300 0.003 0.000 1.392 144 I CB -0.273 37.727 38.000 0.001 0.000 1.065 144 I HN 0.389 nan 8.210 nan 0.000 0.418 145 A N 0.346 123.168 122.820 0.003 0.000 1.858 145 A HA -0.277 4.043 4.320 0.000 0.000 0.216 145 A C 2.204 179.790 177.584 0.005 0.000 1.190 145 A CA 1.623 53.662 52.037 0.003 0.000 0.617 145 A CB -0.720 18.281 19.000 0.003 0.000 0.827 145 A HN 0.465 nan 8.150 nan 0.000 0.443 146 Q N -0.521 119.282 119.800 0.005 0.000 2.152 146 Q HA -0.150 4.190 4.340 0.000 0.000 0.206 146 Q C 2.128 178.133 176.000 0.008 0.000 0.985 146 Q CA 1.683 57.489 55.803 0.006 0.000 0.863 146 Q CB -0.473 28.269 28.738 0.007 0.000 0.904 146 Q HN 0.513 nan 8.270 nan 0.000 0.422 147 V N 0.321 120.241 119.914 0.009 0.000 2.229 147 V HA -0.189 3.931 4.120 0.000 0.000 0.243 147 V C 2.293 178.394 176.094 0.012 0.000 1.042 147 V CA 2.072 64.378 62.300 0.011 0.000 1.000 147 V CB -1.276 30.554 31.823 0.012 0.000 0.637 147 V HN 0.553 nan 8.190 nan 0.000 0.446 148 G N -0.666 108.141 108.800 0.011 0.000 2.503 148 G HA2 -0.301 3.659 3.960 0.000 0.000 0.221 148 G HA3 -0.301 3.659 3.960 0.000 0.000 0.221 148 G C 1.650 176.556 174.900 0.011 0.000 1.131 148 G CA 1.779 46.886 45.100 0.012 0.000 0.756 148 G HN 0.483 nan 8.290 nan 0.000 0.572 149 T N 0.996 115.555 114.554 0.008 0.000 2.867 149 T HA 0.005 4.355 4.350 0.000 0.000 0.268 149 T C 2.291 176.996 174.700 0.007 0.000 1.057 149 T CA 0.883 62.987 62.100 0.007 0.000 1.136 149 T CB -0.093 68.778 68.868 0.005 0.000 0.874 149 T HN 0.329 nan 8.240 nan 0.000 0.466 150 I N 0.606 121.181 120.570 0.008 0.000 2.876 150 I HA 0.008 4.178 4.170 0.000 0.000 0.264 150 I C 2.138 178.261 176.117 0.010 0.000 1.204 150 I CA 0.516 61.821 61.300 0.008 0.000 1.485 150 I CB -0.070 37.935 38.000 0.008 0.000 1.103 150 I HN 0.105 nan 8.210 nan 0.000 0.446 151 S N 0.846 116.554 115.700 0.013 0.000 2.527 151 S HA 0.143 4.613 4.470 0.000 0.000 0.222 151 S C 1.667 176.276 174.600 0.015 0.000 0.985 151 S CA 0.738 58.947 58.200 0.016 0.000 0.921 151 S CB 0.132 63.347 63.200 0.024 0.000 0.772 151 S HN 0.478 nan 8.310 nan 0.000 0.529 152 A N 1.341 124.169 122.820 0.012 0.000 2.500 152 A HA 0.445 4.765 4.320 0.000 0.000 0.267 152 A C 0.562 178.151 177.584 0.007 0.000 1.290 152 A CA -0.376 51.667 52.037 0.011 0.000 0.928 152 A CB -0.422 18.584 19.000 0.010 0.000 1.066 152 A HN 0.368 nan 8.150 nan 0.000 0.516 153 N N -0.224 118.480 118.700 0.006 0.000 2.746 153 N HA -0.211 4.529 4.740 0.000 0.000 0.250 153 N C 0.213 175.725 175.510 0.002 0.000 1.055 153 N CA 1.050 54.103 53.050 0.003 0.000 0.699 153 N CB -1.841 36.648 38.487 0.003 0.000 0.919 153 N HN 0.520 nan 8.380 nan 0.000 0.548 154 S N -1.578 114.123 115.700 0.003 0.000 3.490 154 S HA -0.231 4.239 4.470 0.000 0.000 0.301 154 S C -0.364 174.237 174.600 0.002 0.000 1.233 154 S CA 0.820 59.021 58.200 0.002 0.000 0.914 154 S CB -1.042 62.158 63.200 0.000 0.000 1.047 154 S HN 0.766 nan 8.310 nan 0.000 0.602 155 D N 1.382 121.784 120.400 0.003 0.000 2.441 155 D HA 0.221 4.861 4.640 0.000 0.000 0.221 155 D C 1.127 177.429 176.300 0.004 0.000 1.156 155 D CA -0.264 53.738 54.000 0.003 0.000 0.896 155 D CB 0.489 41.292 40.800 0.004 0.000 1.028 155 D HN 0.477 nan 8.370 nan 0.000 0.509 156 E N 1.319 121.521 120.200 0.003 0.000 2.171 156 E HA -0.178 4.172 4.350 0.000 0.000 0.197 156 E C 1.510 178.111 176.600 0.003 0.000 0.997 156 E CA 1.268 57.669 56.400 0.003 0.000 0.810 156 E CB 0.155 29.857 29.700 0.002 0.000 0.738 156 E HN 0.492 nan 8.360 nan 0.000 0.467 157 T N 0.984 115.540 114.554 0.002 0.000 2.699 157 T HA -0.171 4.179 4.350 0.000 0.000 0.268 157 T C 2.095 176.797 174.700 0.002 0.000 1.036 157 T CA 1.394 63.496 62.100 0.002 0.000 1.147 157 T CB -0.280 68.589 68.868 0.002 0.000 0.862 157 T HN 0.002 nan 8.240 nan 0.000 0.446 158 V N 1.481 121.397 119.914 0.004 0.000 2.216 158 V HA -0.089 4.031 4.120 0.000 0.000 0.243 158 V C 2.928 179.025 176.094 0.004 0.000 1.044 158 V CA 1.985 64.288 62.300 0.005 0.000 0.995 158 V CB -1.630 30.197 31.823 0.007 0.000 0.633 158 V HN 0.566 nan 8.190 nan 0.000 0.446 159 G N 0.059 108.861 108.800 0.005 0.000 2.679 159 G HA2 -0.448 3.512 3.960 0.000 0.000 0.222 159 G HA3 -0.448 3.512 3.960 0.000 0.000 0.222 159 G C 1.633 176.535 174.900 0.002 0.000 1.164 159 G CA 1.793 46.895 45.100 0.004 0.000 0.769 159 G HN 0.540 nan 8.290 nan 0.000 0.610 160 K N 0.075 120.476 120.400 0.001 0.000 2.002 160 K HA 0.011 4.331 4.320 0.000 0.000 0.209 160 K C 2.638 179.237 176.600 -0.001 0.000 1.048 160 K CA 1.214 57.501 56.287 0.000 0.000 0.930 160 K CB -0.378 32.123 32.500 0.000 0.000 0.714 160 K HN 0.354 nan 8.250 nan 0.000 0.438 161 L N 1.123 122.346 121.223 -0.001 0.000 2.034 161 L HA -0.284 4.056 4.340 0.000 0.000 0.217 161 L C 2.497 179.365 176.870 -0.004 0.000 1.077 161 L CA 1.591 56.430 54.840 -0.002 0.000 0.769 161 L CB -0.398 41.661 42.059 -0.001 0.000 0.890 161 L HN 0.327 nan 8.230 nan 0.000 0.435 162 I N -0.771 119.797 120.570 -0.003 0.000 2.090 162 I HA -0.330 3.840 4.170 0.000 0.000 0.236 162 I C 2.813 178.926 176.117 -0.007 0.000 1.064 162 I CA 1.281 62.577 61.300 -0.006 0.000 1.324 162 I CB -0.664 37.334 38.000 -0.003 0.000 1.044 162 I HN 0.248 nan 8.210 nan 0.000 0.399 163 A N 0.621 123.439 122.820 -0.004 0.000 1.915 163 A HA -0.299 4.021 4.320 0.000 0.000 0.220 163 A C 2.182 179.763 177.584 -0.005 0.000 1.198 163 A CA 2.271 54.306 52.037 -0.004 0.000 0.647 163 A CB -0.880 18.119 19.000 -0.002 0.000 0.825 163 A HN 0.542 nan 8.150 nan 0.000 0.456 164 E N -0.614 119.583 120.200 -0.005 0.000 2.153 164 E HA -0.109 4.241 4.350 0.000 0.000 0.194 164 E C 2.307 178.902 176.600 -0.007 0.000 0.988 164 E CA 0.860 57.257 56.400 -0.005 0.000 0.811 164 E CB -0.275 29.422 29.700 -0.004 0.000 0.746 164 E HN 0.675 nan 8.360 nan 0.000 0.466 165 A N 1.289 124.104 122.820 -0.009 0.000 1.854 165 A HA -0.138 4.182 4.320 0.000 0.000 0.214 165 A C 2.179 179.755 177.584 -0.013 0.000 1.192 165 A CA 1.114 53.144 52.037 -0.011 0.000 0.611 165 A CB -0.409 18.583 19.000 -0.014 0.000 0.832 165 A HN 0.101 nan 8.150 nan 0.000 0.442 166 M N -0.804 118.788 119.600 -0.013 0.000 2.213 166 M HA -0.162 4.318 4.480 0.000 0.000 0.263 166 M C 1.364 177.658 176.300 -0.010 0.000 1.062 166 M CA 1.734 57.026 55.300 -0.013 0.000 1.105 166 M CB -0.590 32.002 32.600 -0.012 0.000 1.385 166 M HN 0.364 nan 8.290 nan 0.000 0.417 167 D N 0.290 120.685 120.400 -0.008 0.000 2.378 167 D HA -0.058 4.582 4.640 0.000 0.000 0.227 167 D C 1.790 178.086 176.300 -0.007 0.000 1.012 167 D CA 0.749 54.745 54.000 -0.007 0.000 0.905 167 D CB 0.308 41.105 40.800 -0.005 0.000 0.895 167 D HN 0.039 nan 8.370 nan 0.000 0.532 168 K N -0.669 119.726 120.400 -0.008 0.000 2.399 168 K HA 0.116 4.436 4.320 0.000 0.000 0.196 168 K C 0.861 177.455 176.600 -0.009 0.000 1.103 168 K CA 0.439 56.722 56.287 -0.008 0.000 0.986 168 K CB 1.551 34.046 32.500 -0.008 0.000 0.952 168 K HN 0.151 nan 8.250 nan 0.000 0.541 169 V N -3.033 116.875 119.914 -0.011 0.000 3.261 169 V HA 0.438 4.558 4.120 0.000 0.000 0.330 169 V C 0.255 176.342 176.094 -0.012 0.000 1.461 169 V CA -0.195 62.098 62.300 -0.011 0.000 1.127 169 V CB 0.097 31.912 31.823 -0.014 0.000 1.044 169 V HN 0.215 nan 8.190 nan 0.000 0.499 170 G N 2.534 111.328 108.800 -0.010 0.000 2.750 170 G HA2 -0.210 3.750 3.960 0.000 0.000 0.686 170 G HA3 -0.210 3.750 3.960 0.000 0.000 0.686 170 G C 0.257 175.150 174.900 -0.012 0.000 1.395 170 G CA -0.006 45.088 45.100 -0.010 0.000 0.918 170 G HN 0.787 nan 8.290 nan 0.000 0.594 171 K N 0.340 120.734 120.400 -0.011 0.000 2.585 171 K HA -0.023 4.297 4.320 0.000 0.000 0.194 171 K C 0.636 177.227 176.600 -0.015 0.000 1.037 171 K CA 1.386 57.666 56.287 -0.013 0.000 0.964 171 K CB 0.384 32.878 32.500 -0.009 0.000 0.787 171 K HN 0.517 nan 8.250 nan 0.000 0.488 172 E N 1.094 121.285 120.200 -0.014 0.000 2.624 172 E HA 0.124 4.474 4.350 0.000 0.000 0.210 172 E C 0.416 177.006 176.600 -0.017 0.000 0.997 172 E CA -0.096 56.295 56.400 -0.014 0.000 0.999 172 E CB 1.175 30.869 29.700 -0.009 0.000 1.040 172 E HN 0.415 nan 8.360 nan 0.000 0.469 173 G N 0.403 109.191 108.800 -0.020 0.000 2.642 173 G HA2 0.436 4.396 3.960 0.000 0.000 0.291 173 G HA3 0.436 4.396 3.960 0.000 0.000 0.291 173 G C -0.070 174.811 174.900 -0.031 0.000 1.345 173 G CA -0.435 44.652 45.100 -0.022 0.000 1.043 173 G HN -0.036 nan 8.290 nan 0.000 0.528 174 V N 0.046 119.942 119.914 -0.031 0.000 2.509 174 V HA 0.568 4.688 4.120 0.000 0.000 0.284 174 V C -0.108 175.961 176.094 -0.041 0.000 1.047 174 V CA -0.351 61.925 62.300 -0.040 0.000 0.952 174 V CB 0.901 32.702 31.823 -0.037 0.000 0.988 174 V HN 0.481 nan 8.190 nan 0.000 0.469 175 I N 3.142 123.681 120.570 -0.053 0.000 2.571 175 I HA 0.515 4.685 4.170 0.000 0.000 0.289 175 I C -0.387 175.699 176.117 -0.051 0.000 1.115 175 I CA -0.155 61.116 61.300 -0.048 0.000 1.045 175 I CB 2.468 40.437 38.000 -0.051 0.000 1.238 175 I HN 0.613 nan 8.210 nan 0.000 0.424 176 T N 4.593 119.125 114.554 -0.037 0.000 2.907 176 T HA 0.590 4.940 4.350 0.000 0.000 0.292 176 T C -0.477 174.212 174.700 -0.020 0.000 1.043 176 T CA -0.718 61.363 62.100 -0.031 0.000 1.003 176 T CB 2.479 71.329 68.868 -0.029 0.000 1.084 176 T HN 0.382 nan 8.240 nan 0.000 0.483 177 V N 0.143 120.050 119.914 -0.012 0.000 2.378 177 V HA 0.634 4.754 4.120 0.000 0.000 0.288 177 V C -0.156 175.937 176.094 -0.002 0.000 1.016 177 V CA -0.814 61.484 62.300 -0.004 0.000 0.840 177 V CB 0.963 32.788 31.823 0.004 0.000 0.994 177 V HN 0.861 nan 8.190 nan 0.000 0.431 178 E N 2.577 122.775 120.200 -0.004 0.000 2.961 178 E HA 0.421 4.771 4.350 0.000 0.000 0.254 178 E C -0.921 175.679 176.600 -0.000 0.000 1.192 178 E CA -0.925 55.473 56.400 -0.003 0.000 1.069 178 E CB 0.813 30.509 29.700 -0.006 0.000 1.338 178 E HN 0.763 nan 8.360 nan 0.000 0.596 179 D N -0.142 120.257 120.400 -0.000 0.000 2.277 179 D HA 0.284 4.924 4.640 0.000 0.000 0.250 179 D C -0.142 176.158 176.300 -0.000 0.000 1.032 179 D CA -0.229 53.772 54.000 0.001 0.000 0.947 179 D CB 1.495 42.296 40.800 0.001 0.000 1.159 179 D HN 0.441 nan 8.370 nan 0.000 0.460 180 G N -0.902 107.898 108.800 0.000 0.000 2.539 180 G HA2 0.285 4.245 3.960 0.000 0.000 0.258 180 G HA3 0.285 4.245 3.960 0.000 0.000 0.258 180 G C 0.837 175.736 174.900 -0.001 0.000 1.202 180 G CA -0.299 44.801 45.100 -0.000 0.000 0.851 180 G HN 0.450 nan 8.290 nan 0.000 0.556 181 T N -2.757 111.796 114.554 -0.001 0.000 3.069 181 T HA 0.471 4.821 4.350 0.000 0.000 0.252 181 T C 0.971 175.671 174.700 -0.001 0.000 1.053 181 T CA 0.520 62.619 62.100 -0.002 0.000 0.964 181 T CB 0.349 69.216 68.868 -0.003 0.000 1.005 181 T HN 2.009 nan 8.240 nan 0.000 0.532 182 G N 2.012 110.812 108.800 -0.001 0.000 2.421 182 G HA2 0.306 4.266 3.960 0.000 0.000 0.360 182 G HA3 0.306 4.266 3.960 0.000 0.000 0.360 182 G C -0.573 174.326 174.900 -0.000 0.000 1.219 182 G CA -0.617 44.483 45.100 -0.000 0.000 1.257 182 G HN 0.622 nan 8.290 nan 0.000 0.609 183 L N -0.013 121.210 121.223 0.000 0.000 0.611 183 L HA -0.185 4.155 4.340 0.000 0.000 0.356 183 L C 0.484 177.354 176.870 -0.000 0.000 1.007 183 L CA 2.329 57.169 54.840 0.000 0.000 1.222 183 L CB -0.318 41.741 42.059 0.000 0.000 0.016 183 L HN 1.793 nan 8.230 nan 0.000 0.101 184 Q N 1.525 121.324 119.800 -0.000 0.000 2.667 184 Q HA -0.126 4.214 4.340 0.000 0.000 0.210 184 Q C -0.604 175.396 176.000 -0.001 0.000 1.417 184 Q CA 1.029 56.832 55.803 -0.001 0.000 0.607 184 Q CB -0.585 28.153 28.738 -0.001 0.000 0.739 184 Q HN 0.594 nan 8.270 nan 0.000 0.315 185 D N 3.355 123.755 120.400 -0.001 0.000 2.455 185 D HA 0.034 4.674 4.640 0.000 0.000 0.241 185 D C 0.309 176.608 176.300 -0.002 0.000 1.138 185 D CA 0.767 54.767 54.000 -0.001 0.000 0.877 185 D CB 0.711 41.511 40.800 -0.001 0.000 1.187 185 D HN 0.309 nan 8.370 nan 0.000 0.451 186 E N 0.291 120.489 120.200 -0.003 0.000 2.221 186 E HA 0.597 4.947 4.350 0.000 0.000 0.268 186 E C -0.899 175.698 176.600 -0.005 0.000 0.933 186 E CA -0.993 55.405 56.400 -0.004 0.000 0.809 186 E CB 2.265 31.962 29.700 -0.004 0.000 1.190 186 E HN 0.124 nan 8.360 nan 0.000 0.406 187 L N 2.838 124.057 121.223 -0.005 0.000 2.543 187 L HA 0.415 4.755 4.340 0.000 0.000 0.265 187 L C -2.076 174.790 176.870 -0.007 0.000 0.945 187 L CA -0.208 54.628 54.840 -0.006 0.000 0.869 187 L CB 1.678 43.733 42.059 -0.006 0.000 1.294 187 L HN 0.646 nan 8.230 nan 0.000 0.405 188 D N 3.324 123.719 120.400 -0.008 0.000 2.713 188 D HA 0.497 5.137 4.640 0.000 0.000 0.306 188 D C -1.449 174.845 176.300 -0.009 0.000 1.299 188 D CA -0.412 53.583 54.000 -0.008 0.000 0.823 188 D CB 2.016 42.812 40.800 -0.007 0.000 1.353 188 D HN 0.311 nan 8.370 nan 0.000 0.447 189 V N 0.102 120.011 119.914 -0.008 0.000 2.555 189 V HA 0.635 4.755 4.120 0.000 0.000 0.302 189 V C 0.111 176.200 176.094 -0.008 0.000 1.038 189 V CA -0.738 61.557 62.300 -0.009 0.000 0.887 189 V CB 1.474 33.292 31.823 -0.008 0.000 0.991 189 V HN 0.643 nan 8.190 nan 0.000 0.434 190 V N 0.741 120.650 119.914 -0.009 0.000 2.962 190 V HA 0.661 4.781 4.120 0.000 0.000 0.313 190 V C -0.341 175.749 176.094 -0.007 0.000 1.099 190 V CA -0.970 61.325 62.300 -0.008 0.000 0.971 190 V CB 2.171 33.988 31.823 -0.010 0.000 1.028 190 V HN 0.732 nan 8.190 nan 0.000 0.430 191 E N 2.508 122.706 120.200 -0.004 0.000 2.341 191 E HA 0.459 4.809 4.350 0.000 0.000 0.256 191 E C 0.362 176.963 176.600 0.001 0.000 1.125 191 E CA 0.846 57.246 56.400 -0.000 0.000 0.939 191 E CB 0.752 30.452 29.700 0.002 0.000 0.991 191 E HN 1.097 nan 8.360 nan 0.000 0.458 192 G N 1.685 110.487 108.800 0.003 0.000 2.911 192 G HA2 0.750 4.710 3.960 0.000 0.000 0.299 192 G HA3 0.750 4.710 3.960 0.000 0.000 0.299 192 G C -0.906 174.004 174.900 0.016 0.000 1.283 192 G CA -0.544 44.559 45.100 0.005 0.000 0.805 192 G HN 0.416 nan 8.290 nan 0.000 0.548 193 M N -0.918 118.692 119.600 0.016 0.000 2.895 193 M HA 0.524 5.004 4.480 0.000 0.000 0.271 193 M C -2.474 173.827 176.300 0.002 0.000 1.174 193 M CA -0.626 54.698 55.300 0.039 0.000 0.816 193 M CB 2.352 35.011 32.600 0.099 0.000 1.647 193 M HN 0.638 nan 8.290 nan 0.000 0.506 194 Q N 2.693 122.503 119.800 0.017 0.000 2.280 194 Q HA 0.543 4.883 4.340 0.000 0.000 0.259 194 Q C -2.260 173.740 176.000 0.000 0.000 0.964 194 Q CA -0.520 55.222 55.803 -0.102 0.000 0.844 194 Q CB 1.877 30.556 28.738 -0.099 0.000 1.334 194 Q HN 0.585 nan 8.270 nan 0.000 0.423 195 F N -0.028 119.914 119.950 -0.013 0.000 2.598 195 F HA 0.549 5.076 4.527 0.000 0.000 0.327 195 F C 0.108 175.901 175.800 -0.011 0.000 1.057 195 F CA -1.136 56.858 58.000 -0.009 0.000 0.957 195 F CB 0.972 39.970 39.000 -0.004 0.000 1.278 195 F HN 0.286 nan 8.300 nan 0.000 0.484 196 D N 2.397 122.927 120.400 0.217 0.000 2.982 196 D HA 0.094 4.734 4.640 0.000 0.000 0.238 196 D C -0.182 176.199 176.300 0.134 0.000 1.168 196 D CA 0.344 54.412 54.000 0.112 0.000 0.947 196 D CB -0.055 40.797 40.800 0.087 0.000 1.147 196 D HN 0.240 nan 8.370 nan 0.000 0.450 197 R N -0.024 120.578 120.500 0.170 0.000 2.621 197 R HA 0.590 4.930 4.340 0.000 0.000 0.292 197 R C 0.362 176.669 176.300 0.012 0.000 0.969 197 R CA -0.717 55.477 56.100 0.156 0.000 0.887 197 R CB 2.179 32.692 30.300 0.354 0.000 1.180 197 R HN 0.101 nan 8.270 nan 0.000 0.450 198 G N 0.896 109.670 108.800 -0.044 0.000 2.667 198 G HA2 0.453 4.413 3.960 0.000 0.000 0.310 198 G HA3 0.453 4.413 3.960 0.000 0.000 0.310 198 G C -0.755 174.100 174.900 -0.076 0.000 1.259 198 G CA -0.565 44.422 45.100 -0.189 0.000 1.019 198 G HN 0.434 nan 8.290 nan 0.000 0.496 199 Y N -0.807 119.514 120.300 0.036 0.000 2.652 199 Y HA 0.273 4.823 4.550 0.000 0.000 0.344 199 Y C 1.351 177.314 175.900 0.106 0.000 1.254 199 Y CA -1.039 57.093 58.100 0.054 0.000 1.480 199 Y CB 0.188 38.717 38.460 0.116 0.000 1.345 199 Y HN 0.214 nan 8.280 nan 0.000 0.617 200 L N 1.289 122.756 121.223 0.407 0.000 2.240 200 L HA 0.047 4.387 4.340 0.000 0.000 0.211 200 L C 0.539 177.618 176.870 0.349 0.000 1.106 200 L CA 1.207 56.249 54.840 0.337 0.000 0.793 200 L CB -0.455 41.771 42.059 0.279 0.000 0.927 200 L HN 0.840 nan 8.230 nan 0.000 0.446 201 S N -3.101 112.832 115.700 0.387 0.000 2.537 201 S HA 0.487 4.957 4.470 0.000 0.000 0.271 201 S C -2.744 171.712 174.600 -0.240 0.000 1.148 201 S CA -1.212 57.037 58.200 0.081 0.000 0.868 201 S CB 2.064 65.291 63.200 0.045 0.000 1.115 201 S HN -0.284 nan 8.310 nan 0.000 0.461 202 P HA 0.201 nan 4.420 nan 0.000 0.317 202 P C 0.259 177.249 177.300 -0.517 0.000 1.427 202 P CA 0.565 63.187 63.100 -0.796 0.000 0.820 202 P CB -0.156 31.076 31.700 -0.780 0.000 1.894 203 Y N -4.563 115.562 120.300 -0.292 0.000 2.843 203 Y HA -0.313 4.237 4.550 0.000 0.000 0.492 203 Y C 1.962 177.738 175.900 -0.206 0.000 1.055 203 Y CA 1.485 59.426 58.100 -0.265 0.000 2.997 203 Y CB -3.172 35.075 38.460 -0.354 0.000 0.837 203 Y HN 0.082 nan 8.280 nan 0.000 0.553 204 F N 0.474 120.434 119.950 0.016 0.000 2.236 204 F HA -0.125 4.402 4.527 0.000 0.000 0.302 204 F C 1.499 177.300 175.800 0.000 0.000 1.073 204 F CA 0.983 58.990 58.000 0.013 0.000 1.336 204 F CB -0.755 38.248 39.000 0.006 0.000 1.040 204 F HN -0.010 nan 8.300 nan 0.000 0.507 205 I N 2.502 123.142 120.570 0.117 0.000 2.943 205 I HA -0.223 3.947 4.170 0.000 0.000 0.296 205 I C 0.747 176.910 176.117 0.076 0.000 1.220 205 I CA 0.528 61.868 61.300 0.067 0.000 1.409 205 I CB -0.131 37.857 38.000 -0.019 0.000 1.374 205 I HN 0.237 nan 8.210 nan 0.000 0.545 206 N N 4.864 123.613 118.700 0.081 0.000 2.184 206 N HA 0.072 4.812 4.740 0.000 0.000 0.206 206 N C -0.031 175.509 175.510 0.050 0.000 1.151 206 N CA -0.144 52.945 53.050 0.065 0.000 0.878 206 N CB 0.483 39.011 38.487 0.068 0.000 1.014 206 N HN 0.486 nan 8.380 nan 0.000 0.512 207 K N 1.116 121.547 120.400 0.051 0.000 2.920 207 K HA 0.242 4.562 4.320 0.000 0.000 0.175 207 K C -2.162 174.461 176.600 0.039 0.000 1.099 207 K CA -1.538 54.774 56.287 0.041 0.000 0.939 207 K CB 1.898 34.422 32.500 0.041 0.000 1.148 207 K HN -0.004 nan 8.250 nan 0.000 0.613 208 P HA -0.173 nan 4.420 nan 0.000 0.231 208 P C 0.207 177.519 177.300 0.020 0.000 1.154 208 P CA 1.090 64.204 63.100 0.023 0.000 0.762 208 P CB 0.506 32.217 31.700 0.018 0.000 0.790 209 E N -0.139 120.074 120.200 0.022 0.000 2.016 209 E HA -0.075 4.275 4.350 0.000 0.000 0.190 209 E C 2.069 178.679 176.600 0.016 0.000 0.985 209 E CA 1.699 58.108 56.400 0.016 0.000 0.802 209 E CB -0.922 28.788 29.700 0.016 0.000 0.762 209 E HN 0.197 nan 8.360 nan 0.000 0.448 210 T N -1.274 113.295 114.554 0.026 0.000 2.942 210 T HA 0.106 4.456 4.350 0.000 0.000 0.265 210 T C 1.363 176.088 174.700 0.042 0.000 1.062 210 T CA 0.926 63.044 62.100 0.030 0.000 1.139 210 T CB -0.007 68.886 68.868 0.042 0.000 0.883 210 T HN 0.422 nan 8.240 nan 0.000 0.468 211 G N 1.077 109.910 108.800 0.055 0.000 2.130 211 G HA2 0.107 4.067 3.960 0.000 0.000 0.216 211 G HA3 0.107 4.067 3.960 0.000 0.000 0.216 211 G C 0.036 175.026 174.900 0.149 0.000 0.999 211 G CA -0.053 45.096 45.100 0.081 0.000 0.686 211 G HN 0.908 nan 8.290 nan 0.000 0.515 212 A N -1.520 121.376 122.820 0.128 0.000 2.486 212 A HA 0.990 5.310 4.320 0.000 0.000 0.277 212 A C -0.257 177.409 177.584 0.137 0.000 1.282 212 A CA -0.142 51.996 52.037 0.170 0.000 0.784 212 A CB 1.645 20.711 19.000 0.111 0.000 1.350 212 A HN 1.243 nan 8.150 nan 0.000 0.454 213 V N 0.206 120.204 119.914 0.140 0.000 2.769 213 V HA 0.665 4.785 4.120 0.000 0.000 0.312 213 V C -0.309 175.822 176.094 0.062 0.000 1.058 213 V CA -0.429 61.936 62.300 0.107 0.000 0.952 213 V CB 1.638 33.537 31.823 0.127 0.000 1.019 213 V HN 0.909 nan 8.190 nan 0.000 0.445 214 E N 2.746 122.976 120.200 0.050 0.000 2.274 214 E HA 0.612 4.962 4.350 0.000 0.000 0.269 214 E C -2.017 174.598 176.600 0.024 0.000 0.891 214 E CA -0.535 55.882 56.400 0.028 0.000 0.784 214 E CB 1.684 31.399 29.700 0.025 0.000 1.225 214 E HN 0.622 nan 8.360 nan 0.000 0.412 215 L N 3.420 124.650 121.223 0.010 0.000 2.381 215 L HA 0.519 4.859 4.340 0.000 0.000 0.274 215 L C -0.422 176.441 176.870 -0.011 0.000 0.988 215 L CA -0.871 53.973 54.840 0.007 0.000 0.824 215 L CB 1.990 44.054 42.059 0.008 0.000 1.263 215 L HN 0.473 nan 8.230 nan 0.000 0.410 216 E N 1.509 121.700 120.200 -0.015 0.000 2.156 216 E HA 0.301 4.651 4.350 0.000 0.000 0.279 216 E C -0.147 176.418 176.600 -0.058 0.000 0.965 216 E CA -0.536 55.845 56.400 -0.031 0.000 0.789 216 E CB 1.554 31.242 29.700 -0.021 0.000 1.098 216 E HN 0.634 nan 8.360 nan 0.000 0.397 217 S N 1.712 117.364 115.700 -0.081 0.000 3.614 217 S HA -0.123 4.347 4.470 0.000 0.000 0.360 217 S C -2.034 172.436 174.600 -0.217 0.000 1.023 217 S CA 0.407 58.523 58.200 -0.140 0.000 1.114 217 S CB -1.338 61.783 63.200 -0.131 0.000 0.907 217 S HN 0.516 nan 8.310 nan 0.000 0.470 218 P HA 0.550 nan 4.420 nan 0.000 0.279 218 P C -0.116 177.054 177.300 -0.217 0.000 1.276 218 P CA -0.599 62.414 63.100 -0.146 0.000 0.801 218 P CB 0.543 32.225 31.700 -0.030 0.000 1.127 219 F N -0.540 119.417 119.950 0.012 0.000 2.432 219 F HA 0.481 5.008 4.527 0.000 0.000 0.329 219 F C 0.735 176.542 175.800 0.012 0.000 1.076 219 F CA -0.459 57.549 58.000 0.012 0.000 1.018 219 F CB 0.918 39.926 39.000 0.012 0.000 1.201 219 F HN 0.047 nan 8.300 nan 0.000 0.489 220 I N 3.088 123.801 120.570 0.239 0.000 2.569 220 I HA 0.383 4.553 4.170 0.000 0.000 0.296 220 I C -1.437 174.744 176.117 0.106 0.000 1.028 220 I CA -1.114 60.267 61.300 0.135 0.000 1.082 220 I CB 2.088 40.148 38.000 0.101 0.000 1.264 220 I HN 0.229 nan 8.210 nan 0.000 0.429 221 L N 6.901 128.167 121.223 0.071 0.000 2.280 221 L HA 0.521 4.861 4.340 0.000 0.000 0.287 221 L C -1.080 175.810 176.870 0.033 0.000 1.023 221 L CA -0.186 54.681 54.840 0.044 0.000 0.819 221 L CB 0.941 43.019 42.059 0.032 0.000 1.212 221 L HN 0.472 nan 8.230 nan 0.000 0.420 222 L N 6.133 127.370 121.223 0.024 0.000 2.301 222 L HA 0.795 5.135 4.340 0.000 0.000 0.278 222 L C -0.268 176.604 176.870 0.004 0.000 1.022 222 L CA -0.423 54.423 54.840 0.011 0.000 0.854 222 L CB 1.170 43.235 42.059 0.010 0.000 1.226 222 L HN 0.777 nan 8.230 nan 0.000 0.429 223 A N 1.847 124.667 122.820 0.002 0.000 2.381 223 A HA 0.443 4.763 4.320 0.000 0.000 0.299 223 A C -1.062 176.521 177.584 -0.002 0.000 1.049 223 A CA -0.586 51.451 52.037 0.001 0.000 0.715 223 A CB 1.461 20.464 19.000 0.005 0.000 1.222 223 A HN 0.641 nan 8.150 nan 0.000 0.428 224 D N 2.529 122.927 120.400 -0.004 0.000 2.422 224 D HA 0.488 5.128 4.640 0.000 0.000 0.227 224 D C -0.043 176.259 176.300 0.003 0.000 1.190 224 D CA 0.419 54.417 54.000 -0.004 0.000 0.905 224 D CB -0.277 40.518 40.800 -0.008 0.000 1.034 224 D HN 0.703 nan 8.370 nan 0.000 0.507 225 K N 0.732 121.137 120.400 0.008 0.000 3.663 225 K HA 0.132 4.452 4.320 0.000 0.000 0.413 225 K C -1.407 175.204 176.600 0.018 0.000 1.089 225 K CA -1.133 55.162 56.287 0.013 0.000 0.860 225 K CB 0.246 32.753 32.500 0.011 0.000 1.492 225 K HN 0.026 nan 8.250 nan 0.000 0.517 226 K N 0.846 121.258 120.400 0.021 0.000 2.098 226 K HA 0.517 4.837 4.320 0.000 0.000 0.261 226 K C -0.512 176.103 176.600 0.025 0.000 0.987 226 K CA -0.638 55.664 56.287 0.025 0.000 0.916 226 K CB 0.907 33.423 32.500 0.026 0.000 1.039 226 K HN 0.376 nan 8.250 nan 0.000 0.455 227 I N 1.700 122.288 120.570 0.030 0.000 2.439 227 I HA 0.099 4.269 4.170 0.000 0.000 0.283 227 I C 0.155 176.293 176.117 0.035 0.000 1.023 227 I CA -0.106 61.212 61.300 0.031 0.000 1.100 227 I CB 1.903 39.923 38.000 0.034 0.000 1.238 227 I HN 0.627 nan 8.210 nan 0.000 0.445 228 S N 2.838 118.556 115.700 0.029 0.000 2.807 228 S HA 0.172 4.642 4.470 0.000 0.000 0.247 228 S C 0.719 175.335 174.600 0.026 0.000 1.078 228 S CA -0.128 58.090 58.200 0.030 0.000 0.867 228 S CB 0.284 63.500 63.200 0.025 0.000 0.797 228 S HN 0.574 nan 8.310 nan 0.000 0.515 229 N N 2.894 121.607 118.700 0.022 0.000 2.399 229 N HA 0.188 4.928 4.740 0.000 0.000 0.259 229 N C 0.672 176.193 175.510 0.019 0.000 1.160 229 N CA 0.022 53.083 53.050 0.018 0.000 0.946 229 N CB 0.863 39.358 38.487 0.014 0.000 1.156 229 N HN 0.333 nan 8.380 nan 0.000 0.489 230 I N 3.238 123.820 120.570 0.021 0.000 2.423 230 I HA -0.293 3.877 4.170 0.000 0.000 0.254 230 I C 1.904 178.030 176.117 0.016 0.000 1.151 230 I CA 1.172 62.485 61.300 0.022 0.000 1.421 230 I CB 0.205 38.218 38.000 0.022 0.000 1.079 230 I HN 0.428 nan 8.210 nan 0.000 0.431 231 R N 0.830 121.338 120.500 0.012 0.000 2.119 231 R HA -0.242 4.098 4.340 0.000 0.000 0.246 231 R C 1.944 178.248 176.300 0.007 0.000 1.146 231 R CA 2.167 58.272 56.100 0.009 0.000 0.962 231 R CB -0.479 29.825 30.300 0.007 0.000 0.863 231 R HN 0.572 nan 8.270 nan 0.000 0.442 232 E N -0.182 120.023 120.200 0.009 0.000 2.265 232 E HA -0.171 4.179 4.350 0.000 0.000 0.196 232 E C 1.910 178.513 176.600 0.005 0.000 0.996 232 E CA 0.848 57.252 56.400 0.006 0.000 0.832 232 E CB 0.026 29.731 29.700 0.009 0.000 0.756 232 E HN 0.270 nan 8.360 nan 0.000 0.491 233 M N 0.208 119.814 119.600 0.009 0.000 2.115 233 M HA -0.054 4.426 4.480 0.000 0.000 0.261 233 M C 2.401 178.702 176.300 0.001 0.000 1.079 233 M CA 1.100 56.405 55.300 0.008 0.000 1.143 233 M CB -1.042 31.569 32.600 0.018 0.000 1.332 233 M HN 0.142 nan 8.290 nan 0.000 0.421 234 L N 0.598 121.822 121.223 0.003 0.000 2.143 234 L HA -0.284 4.056 4.340 0.000 0.000 0.231 234 L C -0.441 176.423 176.870 -0.010 0.000 1.106 234 L CA 2.070 56.909 54.840 -0.001 0.000 0.827 234 L CB -2.859 39.201 42.059 0.000 0.000 0.915 234 L HN 0.220 nan 8.230 nan 0.000 0.448 235 P HA -0.109 nan 4.420 nan 0.000 0.226 235 P C 1.382 178.663 177.300 -0.032 0.000 1.146 235 P CA 1.370 64.459 63.100 -0.019 0.000 0.773 235 P CB 0.206 31.897 31.700 -0.016 0.000 0.772 236 V N -1.321 118.573 119.914 -0.032 0.000 3.359 236 V HA 0.070 4.190 4.120 0.000 0.000 0.245 236 V C 2.450 178.513 176.094 -0.050 0.000 1.247 236 V CA 0.238 62.506 62.300 -0.053 0.000 1.145 236 V CB -0.511 31.283 31.823 -0.048 0.000 0.906 236 V HN -0.044 nan 8.190 nan 0.000 0.464 237 L N 0.278 121.487 121.223 -0.023 0.000 2.456 237 L HA -0.073 4.267 4.340 0.000 0.000 0.224 237 L C 2.231 179.095 176.870 -0.010 0.000 1.148 237 L CA 1.471 56.306 54.840 -0.008 0.000 0.825 237 L CB -0.184 41.880 42.059 0.010 0.000 0.937 237 L HN 0.468 nan 8.230 nan 0.000 0.450 238 E N -0.469 119.720 120.200 -0.020 0.000 2.251 238 E HA 0.038 4.388 4.350 0.000 0.000 0.194 238 E C 2.134 178.715 176.600 -0.032 0.000 0.964 238 E CA 0.624 57.014 56.400 -0.017 0.000 0.868 238 E CB 0.136 29.828 29.700 -0.013 0.000 0.828 238 E HN 0.389 nan 8.360 nan 0.000 0.481 239 A N 0.969 123.755 122.820 -0.057 0.000 2.168 239 A HA -0.022 4.298 4.320 0.000 0.000 0.215 239 A C 1.990 179.501 177.584 -0.123 0.000 1.152 239 A CA 0.659 52.645 52.037 -0.085 0.000 0.716 239 A CB 0.083 19.017 19.000 -0.109 0.000 0.794 239 A HN 0.078 nan 8.150 nan 0.000 0.465 240 V N -1.261 118.592 119.914 -0.102 0.000 3.621 240 V HA 0.140 4.260 4.120 0.000 0.000 0.285 240 V C 2.324 178.428 176.094 0.017 0.000 1.346 240 V CA 0.836 63.086 62.300 -0.083 0.000 1.104 240 V CB 0.030 31.808 31.823 -0.075 0.000 0.913 240 V HN 0.533 nan 8.190 nan 0.000 0.432 241 A N -0.289 122.537 122.820 0.009 0.000 1.975 241 A HA 0.082 4.402 4.320 0.000 0.000 0.215 241 A C 1.441 179.047 177.584 0.036 0.000 1.170 241 A CA 0.706 52.760 52.037 0.028 0.000 0.656 241 A CB 0.023 19.033 19.000 0.017 0.000 0.821 241 A HN 0.452 nan 8.150 nan 0.000 0.449 242 K N -2.128 118.286 120.400 0.024 0.000 2.118 242 K HA 0.430 4.750 4.320 0.000 0.000 0.240 242 K C 1.064 177.707 176.600 0.071 0.000 1.035 242 K CA 0.310 56.617 56.287 0.033 0.000 0.899 242 K CB 0.326 32.834 32.500 0.014 0.000 1.085 242 K HN 0.603 nan 8.250 nan 0.000 0.498 243 A N 0.319 123.187 122.820 0.080 0.000 4.115 243 A HA -0.239 4.081 4.320 0.000 0.000 0.268 243 A C 1.201 178.860 177.584 0.124 0.000 0.917 243 A CA 1.794 53.906 52.037 0.126 0.000 1.090 243 A CB -2.441 16.694 19.000 0.226 0.000 1.067 243 A HN 1.391 nan 8.150 nan 0.000 0.828 244 G N -1.235 107.628 108.800 0.104 0.000 2.321 244 G HA2 -0.314 3.646 3.960 0.000 0.000 0.287 244 G HA3 -0.314 3.646 3.960 0.000 0.000 0.287 244 G C -0.015 174.942 174.900 0.095 0.000 1.018 244 G CA 1.523 46.674 45.100 0.085 0.000 0.855 244 G HN 1.168 nan 8.290 nan 0.000 0.507 245 K N 0.716 121.211 120.400 0.157 0.000 2.203 245 K HA 0.520 4.840 4.320 0.000 0.000 0.251 245 K C -2.015 174.689 176.600 0.174 0.000 0.944 245 K CA -1.994 54.369 56.287 0.127 0.000 0.829 245 K CB 2.355 34.885 32.500 0.049 0.000 1.125 245 K HN 0.069 nan 8.250 nan 0.000 0.430 246 P HA 0.124 nan 4.420 nan 0.000 0.275 246 P C -1.130 176.264 177.300 0.156 0.000 1.266 246 P CA -0.527 62.639 63.100 0.111 0.000 0.793 246 P CB 0.652 32.392 31.700 0.068 0.000 1.074 247 L N 0.317 121.615 121.223 0.126 0.000 2.401 247 L HA 0.566 4.906 4.340 0.000 0.000 0.266 247 L C -1.416 175.494 176.870 0.067 0.000 0.991 247 L CA -1.042 53.877 54.840 0.132 0.000 0.818 247 L CB 1.688 43.819 42.059 0.120 0.000 1.321 247 L HN 0.177 nan 8.230 nan 0.000 0.413 248 L N 5.097 126.360 121.223 0.067 0.000 2.329 248 L HA 0.665 5.005 4.340 0.000 0.000 0.279 248 L C -1.219 175.668 176.870 0.029 0.000 1.014 248 L CA -0.232 54.622 54.840 0.023 0.000 0.814 248 L CB 1.447 43.526 42.059 0.034 0.000 1.257 248 L HN 0.429 nan 8.230 nan 0.000 0.424 249 I N 6.779 127.348 120.570 -0.003 0.000 2.362 249 I HA 0.384 4.554 4.170 0.000 0.000 0.289 249 I C -0.399 175.734 176.117 0.026 0.000 0.994 249 I CA -0.287 61.021 61.300 0.013 0.000 1.158 249 I CB 1.240 39.243 38.000 0.006 0.000 1.315 249 I HN 0.534 nan 8.210 nan 0.000 0.451 250 I N 5.711 126.302 120.570 0.035 0.000 2.439 250 I HA 0.680 4.850 4.170 0.000 0.000 0.283 250 I C -0.043 176.079 176.117 0.009 0.000 1.023 250 I CA -0.241 61.077 61.300 0.030 0.000 1.100 250 I CB 1.793 39.812 38.000 0.032 0.000 1.238 250 I HN 0.710 nan 8.210 nan 0.000 0.445 251 A N 4.316 127.142 122.820 0.010 0.000 2.588 251 A HA 0.425 4.745 4.320 0.000 0.000 0.290 251 A C 0.611 178.201 177.584 0.010 0.000 1.136 251 A CA -0.539 51.502 52.037 0.007 0.000 0.681 251 A CB 1.396 20.406 19.000 0.017 0.000 1.282 251 A HN 0.712 nan 8.150 nan 0.000 0.421 252 E N -0.579 119.628 120.200 0.012 0.000 2.147 252 E HA -0.152 4.198 4.350 0.000 0.000 0.199 252 E C 0.124 176.742 176.600 0.030 0.000 1.005 252 E CA 2.128 58.540 56.400 0.020 0.000 0.810 252 E CB 0.072 29.785 29.700 0.023 0.000 0.736 252 E HN 0.639 nan 8.360 nan 0.000 0.460 253 D N -3.108 117.312 120.400 0.034 0.000 2.940 253 D HA 0.114 4.754 4.640 0.000 0.000 0.304 253 D C -2.080 174.249 176.300 0.049 0.000 1.255 253 D CA -0.373 53.654 54.000 0.044 0.000 0.734 253 D CB 1.020 41.846 40.800 0.043 0.000 1.261 253 D HN -0.135 nan 8.370 nan 0.000 0.436 254 V N 1.518 121.469 119.914 0.061 0.000 2.610 254 V HA 0.423 4.543 4.120 0.000 0.000 0.298 254 V C -0.566 175.571 176.094 0.071 0.000 1.067 254 V CA -0.685 61.656 62.300 0.067 0.000 0.894 254 V CB 1.592 33.466 31.823 0.085 0.000 1.015 254 V HN 0.444 nan 8.190 nan 0.000 0.432 255 E N 2.401 122.635 120.200 0.057 0.000 2.250 255 E HA 0.465 4.815 4.350 0.000 0.000 0.269 255 E C 1.419 178.049 176.600 0.050 0.000 1.018 255 E CA -0.144 56.288 56.400 0.052 0.000 0.873 255 E CB 1.649 31.373 29.700 0.040 0.000 1.134 255 E HN 0.774 nan 8.360 nan 0.000 0.403 256 G N 1.674 110.501 108.800 0.046 0.000 3.437 256 G HA2 -0.420 3.540 3.960 0.000 0.000 0.238 256 G HA3 -0.420 3.540 3.960 0.000 0.000 0.238 256 G C 1.217 176.138 174.900 0.035 0.000 1.054 256 G CA 1.669 46.793 45.100 0.040 0.000 0.704 256 G HN 0.542 nan 8.290 nan 0.000 0.713 257 E N 0.718 120.938 120.200 0.033 0.000 2.002 257 E HA 0.138 4.488 4.350 0.000 0.000 0.196 257 E C 2.935 179.556 176.600 0.035 0.000 0.974 257 E CA 0.945 57.362 56.400 0.029 0.000 0.853 257 E CB -0.867 28.848 29.700 0.025 0.000 0.808 257 E HN 0.331 nan 8.360 nan 0.000 0.492 258 A N 0.993 123.837 122.820 0.041 0.000 2.234 258 A HA -0.145 4.175 4.320 0.000 0.000 0.216 258 A C 2.070 179.697 177.584 0.072 0.000 1.167 258 A CA 1.154 53.221 52.037 0.050 0.000 0.698 258 A CB -0.468 18.561 19.000 0.048 0.000 0.779 258 A HN 0.328 nan 8.150 nan 0.000 0.475 259 L N -0.632 120.637 121.223 0.076 0.000 2.056 259 L HA 0.217 4.557 4.340 0.000 0.000 0.202 259 L C 2.507 179.423 176.870 0.077 0.000 1.086 259 L CA 2.093 56.998 54.840 0.108 0.000 0.758 259 L CB -1.001 41.121 42.059 0.105 0.000 0.912 259 L HN 0.221 nan 8.230 nan 0.000 0.446 260 A N -1.644 121.202 122.820 0.044 0.000 2.234 260 A HA -0.130 4.190 4.320 0.000 0.000 0.216 260 A C 2.051 179.632 177.584 -0.005 0.000 1.167 260 A CA 1.878 53.919 52.037 0.008 0.000 0.698 260 A CB -1.070 17.933 19.000 0.005 0.000 0.779 260 A HN 0.598 nan 8.150 nan 0.000 0.475 261 T N -0.091 114.475 114.554 0.020 0.000 2.814 261 T HA 0.053 4.403 4.350 0.000 0.000 0.254 261 T C 1.753 176.468 174.700 0.026 0.000 1.037 261 T CA 1.177 63.288 62.100 0.018 0.000 1.143 261 T CB -0.241 68.645 68.868 0.030 0.000 0.866 261 T HN 0.413 nan 8.240 nan 0.000 0.431 262 L N 1.113 122.377 121.223 0.068 0.000 2.156 262 L HA 0.003 4.343 4.340 0.000 0.000 0.208 262 L C 2.528 179.432 176.870 0.056 0.000 1.095 262 L CA 0.578 55.486 54.840 0.114 0.000 0.770 262 L CB -0.716 41.477 42.059 0.223 0.000 0.914 262 L HN 0.114 nan 8.230 nan 0.000 0.439 263 V N -0.435 119.452 119.914 -0.044 0.000 2.688 263 V HA -0.210 3.910 4.120 0.000 0.000 0.256 263 V C 2.146 178.113 176.094 -0.211 0.000 1.084 263 V CA 1.316 63.465 62.300 -0.252 0.000 1.103 263 V CB -0.166 31.529 31.823 -0.213 0.000 0.688 263 V HN 0.267 nan 8.190 nan 0.000 0.480 264 V N -0.981 118.862 119.914 -0.119 0.000 2.922 264 V HA -0.015 4.105 4.120 0.000 0.000 0.242 264 V C 1.915 177.972 176.094 -0.062 0.000 1.094 264 V CA 1.121 63.353 62.300 -0.114 0.000 1.106 264 V CB -0.488 31.279 31.823 -0.093 0.000 0.799 264 V HN 0.498 nan 8.190 nan 0.000 0.474 265 N N 0.974 119.661 118.700 -0.021 0.000 2.084 265 N HA -0.170 4.570 4.740 0.000 0.000 0.190 265 N C 1.778 177.298 175.510 0.016 0.000 1.030 265 N CA 1.902 54.955 53.050 0.004 0.000 0.849 265 N CB -0.044 38.458 38.487 0.026 0.000 1.012 265 N HN 0.590 nan 8.380 nan 0.000 0.423 266 T N -1.667 112.911 114.554 0.039 0.000 3.194 266 T HA 0.070 4.420 4.350 0.000 0.000 0.251 266 T C 1.417 176.132 174.700 0.026 0.000 1.132 266 T CA 0.125 62.262 62.100 0.062 0.000 1.028 266 T CB 0.106 69.058 68.868 0.140 0.000 0.976 266 T HN 0.031 nan 8.240 nan 0.000 0.535 267 M N 0.701 120.286 119.600 -0.024 0.000 2.357 267 M HA 0.385 4.865 4.480 0.000 0.000 0.266 267 M C 2.157 178.434 176.300 -0.039 0.000 1.095 267 M CA 1.066 56.331 55.300 -0.059 0.000 1.156 267 M CB 0.093 32.614 32.600 -0.132 0.000 1.365 267 M HN 0.061 nan 8.290 nan 0.000 0.447 268 R N -0.536 119.947 120.500 -0.029 0.000 2.297 268 R HA 0.288 4.628 4.340 0.000 0.000 0.197 268 R C 0.890 177.188 176.300 -0.003 0.000 0.943 268 R CA 0.712 56.801 56.100 -0.019 0.000 1.038 268 R CB 0.072 30.361 30.300 -0.019 0.000 0.957 268 R HN 0.605 nan 8.270 nan 0.000 0.484 269 G N 1.108 109.913 108.800 0.007 0.000 2.148 269 G HA2 -0.214 3.746 3.960 0.000 0.000 0.203 269 G HA3 -0.214 3.746 3.960 0.000 0.000 0.203 269 G C 0.128 175.042 174.900 0.024 0.000 0.993 269 G CA -0.524 44.587 45.100 0.019 0.000 0.661 269 G HN 0.212 nan 8.290 nan 0.000 0.518 270 I N 1.923 122.507 120.570 0.022 0.000 2.243 270 I HA 0.384 4.554 4.170 0.000 0.000 0.297 270 I C 0.816 176.957 176.117 0.039 0.000 1.161 270 I CA -0.756 60.560 61.300 0.025 0.000 1.298 270 I CB 0.573 38.583 38.000 0.017 0.000 1.475 270 I HN 0.099 nan 8.210 nan 0.000 0.561 271 V N 4.635 124.576 119.914 0.046 0.000 3.814 271 V HA -0.240 3.880 4.120 0.000 0.000 0.480 271 V C 0.185 176.324 176.094 0.076 0.000 0.682 271 V CA 0.418 62.754 62.300 0.060 0.000 1.959 271 V CB -1.483 30.374 31.823 0.056 0.000 2.372 271 V HN 0.756 nan 8.190 nan 0.000 0.501 272 K N 3.992 124.442 120.400 0.083 0.000 2.368 272 K HA 0.691 5.011 4.320 0.000 0.000 0.282 272 K C -0.173 176.495 176.600 0.115 0.000 1.035 272 K CA -0.118 56.232 56.287 0.105 0.000 0.973 272 K CB 1.335 33.891 32.500 0.094 0.000 0.957 272 K HN 0.530 nan 8.250 nan 0.000 0.474 273 V N 0.662 120.668 119.914 0.154 0.000 3.159 273 V HA 0.869 4.989 4.120 0.000 0.000 0.308 273 V C -1.141 174.981 176.094 0.047 0.000 1.190 273 V CA -1.058 61.306 62.300 0.108 0.000 1.037 273 V CB 2.241 34.131 31.823 0.112 0.000 1.060 273 V HN 0.822 nan 8.190 nan 0.000 0.437 274 A N 1.335 124.026 122.820 -0.216 0.000 2.594 274 A HA 1.038 5.358 4.320 0.000 0.000 0.295 274 A C -0.909 176.380 177.584 -0.492 0.000 1.071 274 A CA -0.047 51.505 52.037 -0.808 0.000 0.685 274 A CB 1.959 20.603 19.000 -0.593 0.000 1.285 274 A HN 1.952 nan 8.150 nan 0.000 0.405 275 A N 0.156 122.626 122.820 -0.582 0.000 2.498 275 A HA 0.934 5.254 4.320 0.000 0.000 0.298 275 A C -0.668 176.866 177.584 -0.082 0.000 1.075 275 A CA -0.094 51.831 52.037 -0.187 0.000 0.714 275 A CB 1.574 20.539 19.000 -0.059 0.000 1.299 275 A HN 2.368 nan 8.150 nan 0.000 0.407 276 V N -1.402 118.523 119.914 0.019 0.000 3.048 276 V HA 0.553 4.673 4.120 0.000 0.000 0.303 276 V C -0.607 175.543 176.094 0.094 0.000 1.214 276 V CA -1.334 61.016 62.300 0.083 0.000 0.984 276 V CB 1.308 33.209 31.823 0.130 0.000 1.054 276 V HN 0.914 nan 8.190 nan 0.000 0.430 277 K N 2.204 122.659 120.400 0.092 0.000 2.469 277 K HA 0.504 4.824 4.320 0.000 0.000 0.274 277 K C 0.801 177.419 176.600 0.030 0.000 0.983 277 K CA 0.520 56.844 56.287 0.062 0.000 0.974 277 K CB 0.738 33.276 32.500 0.063 0.000 0.913 277 K HN 1.152 nan 8.250 nan 0.000 0.493 278 A N 4.138 126.944 122.820 -0.023 0.000 2.364 278 A HA 0.178 4.498 4.320 0.000 0.000 0.258 278 A C -2.023 175.459 177.584 -0.172 0.000 1.131 278 A CA -0.741 51.220 52.037 -0.128 0.000 0.800 278 A CB -0.495 18.449 19.000 -0.093 0.000 1.086 278 A HN 0.546 nan 8.150 nan 0.000 0.508 279 P HA 0.407 nan 4.420 nan 0.000 0.284 279 P C 0.689 177.952 177.300 -0.063 0.000 1.253 279 P CA 1.102 64.059 63.100 -0.239 0.000 0.800 279 P CB 0.889 32.342 31.700 -0.412 0.000 0.961 280 G N 2.856 111.681 108.800 0.041 0.000 2.581 280 G HA2 -0.169 3.791 3.960 0.000 0.000 0.291 280 G HA3 -0.169 3.791 3.960 0.000 0.000 0.291 280 G C -0.512 174.549 174.900 0.268 0.000 1.277 280 G CA 0.734 45.927 45.100 0.156 0.000 0.959 280 G HN 0.774 nan 8.290 nan 0.000 0.554 281 F N -3.435 116.513 119.950 -0.004 0.000 2.877 281 F HA 0.722 5.249 4.527 0.000 0.000 0.319 281 F C 0.925 176.730 175.800 0.009 0.000 1.174 281 F CA 0.403 58.404 58.000 0.002 0.000 0.903 281 F CB 0.705 39.712 39.000 0.012 0.000 1.357 281 F HN 2.453 nan 8.300 nan 0.000 0.472 282 G N 0.991 109.799 108.800 0.014 0.000 2.527 282 G HA2 -0.255 3.705 3.960 0.000 0.000 0.268 282 G HA3 -0.255 3.705 3.960 0.000 0.000 0.268 282 G C 0.151 174.993 174.900 -0.096 0.000 1.175 282 G CA 0.500 45.541 45.100 -0.098 0.000 0.962 282 G HN 0.915 nan 8.290 nan 0.000 0.560 283 D N 0.966 121.292 120.400 -0.122 0.000 2.249 283 D HA -0.012 4.628 4.640 0.000 0.000 0.205 283 D C 2.532 178.774 176.300 -0.097 0.000 0.962 283 D CA 1.175 55.126 54.000 -0.082 0.000 0.860 283 D CB -0.013 40.750 40.800 -0.061 0.000 0.955 283 D HN 0.634 nan 8.370 nan 0.000 0.505 284 R N 1.141 121.552 120.500 -0.148 0.000 2.276 284 R HA 0.066 4.406 4.340 0.000 0.000 0.203 284 R C 2.095 178.324 176.300 -0.119 0.000 1.017 284 R CA 0.349 56.368 56.100 -0.135 0.000 1.010 284 R CB -0.237 29.962 30.300 -0.169 0.000 0.900 284 R HN 0.004 nan 8.270 nan 0.000 0.469 285 R N 2.116 122.548 120.500 -0.115 0.000 2.066 285 R HA -0.061 4.279 4.340 0.000 0.000 0.232 285 R C 1.235 177.493 176.300 -0.069 0.000 1.131 285 R CA 1.531 57.584 56.100 -0.078 0.000 0.955 285 R CB -0.051 30.231 30.300 -0.030 0.000 0.851 285 R HN 0.223 nan 8.270 nan 0.000 0.432 286 K N -0.092 120.274 120.400 -0.056 0.000 2.442 286 K HA -0.024 4.296 4.320 0.000 0.000 0.198 286 K C 1.698 178.268 176.600 -0.049 0.000 1.042 286 K CA 0.918 57.178 56.287 -0.045 0.000 0.958 286 K CB 0.171 32.652 32.500 -0.032 0.000 0.766 286 K HN 0.273 nan 8.250 nan 0.000 0.474 287 A N 0.902 123.687 122.820 -0.059 0.000 1.909 287 A HA 0.063 4.383 4.320 0.000 0.000 0.209 287 A C 2.043 179.590 177.584 -0.063 0.000 1.247 287 A CA 0.248 52.252 52.037 -0.055 0.000 0.660 287 A CB -0.210 18.755 19.000 -0.057 0.000 0.910 287 A HN 0.047 nan 8.150 nan 0.000 0.465 288 M N -0.357 119.196 119.600 -0.079 0.000 2.082 288 M HA -0.184 4.296 4.480 0.000 0.000 0.258 288 M C 2.253 178.492 176.300 -0.102 0.000 1.069 288 M CA 1.869 57.114 55.300 -0.091 0.000 1.102 288 M CB -0.498 32.033 32.600 -0.116 0.000 1.336 288 M HN 0.535 nan 8.290 nan 0.000 0.404 289 L N 0.199 121.355 121.223 -0.112 0.000 2.129 289 L HA -0.282 4.058 4.340 0.000 0.000 0.212 289 L C 2.484 179.315 176.870 -0.065 0.000 1.087 289 L CA 1.571 56.345 54.840 -0.109 0.000 0.757 289 L CB -0.263 41.741 42.059 -0.092 0.000 0.896 289 L HN 0.318 nan 8.230 nan 0.000 0.434 290 Q N 0.037 119.807 119.800 -0.050 0.000 2.167 290 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 290 Q C 1.667 177.652 176.000 -0.024 0.000 0.970 290 Q CA 1.991 57.775 55.803 -0.031 0.000 0.855 290 Q CB -0.173 28.548 28.738 -0.028 0.000 0.911 290 Q HN 0.545 nan 8.270 nan 0.000 0.438 291 D N 0.170 120.552 120.400 -0.029 0.000 2.084 291 D HA -0.157 4.483 4.640 0.000 0.000 0.194 291 D C 1.899 178.197 176.300 -0.004 0.000 0.990 291 D CA 1.405 55.395 54.000 -0.016 0.000 0.826 291 D CB -0.282 40.507 40.800 -0.018 0.000 0.971 291 D HN 0.357 nan 8.370 nan 0.000 0.453 292 I N 1.370 121.935 120.570 -0.009 0.000 2.236 292 I HA -0.324 3.846 4.170 0.000 0.000 0.249 292 I C 2.449 178.578 176.117 0.020 0.000 1.102 292 I CA 1.083 62.393 61.300 0.017 0.000 1.365 292 I CB -0.213 37.787 38.000 -0.001 0.000 1.051 292 I HN -0.057 nan 8.210 nan 0.000 0.420 293 A N 0.454 123.278 122.820 0.006 0.000 1.841 293 A HA -0.190 4.130 4.320 0.000 0.000 0.214 293 A C 2.376 179.970 177.584 0.016 0.000 1.195 293 A CA 2.382 54.426 52.037 0.013 0.000 0.611 293 A CB -1.127 17.875 19.000 0.004 0.000 0.835 293 A HN 0.369 nan 8.150 nan 0.000 0.443 294 T N 0.734 115.293 114.554 0.009 0.000 2.720 294 T HA -0.138 4.212 4.350 0.000 0.000 0.268 294 T C 1.825 176.533 174.700 0.014 0.000 1.037 294 T CA 1.295 63.400 62.100 0.009 0.000 1.144 294 T CB -0.358 68.512 68.868 0.004 0.000 0.864 294 T HN 0.298 nan 8.240 nan 0.000 0.444 295 L N 2.150 123.383 121.223 0.016 0.000 2.131 295 L HA -0.055 4.285 4.340 0.000 0.000 0.210 295 L C 1.853 178.737 176.870 0.024 0.000 1.092 295 L CA 2.172 57.024 54.840 0.021 0.000 0.759 295 L CB -1.229 40.848 42.059 0.029 0.000 0.903 295 L HN 0.460 nan 8.230 nan 0.000 0.435 296 T N -3.790 110.782 114.554 0.029 0.000 3.248 296 T HA 0.363 4.713 4.350 0.000 0.000 0.271 296 T C 1.036 175.758 174.700 0.037 0.000 1.005 296 T CA 0.129 62.249 62.100 0.033 0.000 0.902 296 T CB -0.317 68.578 68.868 0.045 0.000 1.102 296 T HN 0.517 nan 8.240 nan 0.000 0.548 297 G N 0.208 109.026 108.800 0.030 0.000 2.393 297 G HA2 0.136 4.096 3.960 0.000 0.000 0.299 297 G HA3 0.136 4.096 3.960 0.000 0.000 0.299 297 G C 0.382 175.308 174.900 0.043 0.000 0.990 297 G CA 0.008 45.128 45.100 0.032 0.000 1.118 297 G HN 1.139 nan 8.290 nan 0.000 0.513 298 G N -1.555 107.267 108.800 0.037 0.000 3.135 298 G HA2 0.923 4.883 3.960 0.000 0.000 0.278 298 G HA3 0.923 4.883 3.960 0.000 0.000 0.278 298 G C -0.665 174.249 174.900 0.024 0.000 1.302 298 G CA 0.297 45.420 45.100 0.039 0.000 0.880 298 G HN 0.835 nan 8.290 nan 0.000 0.574 299 T N -0.458 114.107 114.554 0.019 0.000 2.916 299 T HA 0.519 4.869 4.350 0.000 0.000 0.305 299 T C -0.631 174.073 174.700 0.006 0.000 1.119 299 T CA -0.366 61.740 62.100 0.009 0.000 1.008 299 T CB 1.960 70.832 68.868 0.006 0.000 1.129 299 T HN 0.424 nan 8.240 nan 0.000 0.480 300 V N 2.868 122.782 119.914 0.000 0.000 2.583 300 V HA 0.389 4.509 4.120 0.000 0.000 0.287 300 V C 0.010 176.102 176.094 -0.003 0.000 1.051 300 V CA -0.443 61.855 62.300 -0.004 0.000 1.010 300 V CB 0.687 32.505 31.823 -0.010 0.000 0.988 300 V HN 0.723 nan 8.190 nan 0.000 0.478 301 I N 5.012 125.581 120.570 -0.003 0.000 2.412 301 I HA 0.331 4.501 4.170 0.000 0.000 0.279 301 I C 0.288 176.403 176.117 -0.002 0.000 1.063 301 I CA 0.057 61.356 61.300 -0.002 0.000 1.193 301 I CB 0.935 38.935 38.000 -0.001 0.000 1.370 301 I HN 0.724 nan 8.210 nan 0.000 0.479 302 S N 2.700 118.398 115.700 -0.003 0.000 2.621 302 S HA 0.455 4.925 4.470 0.000 0.000 0.302 302 S C 0.447 175.047 174.600 -0.000 0.000 1.093 302 S CA -0.829 57.370 58.200 -0.002 0.000 1.017 302 S CB 2.169 65.366 63.200 -0.004 0.000 1.077 302 S HN 0.554 nan 8.310 nan 0.000 0.517 303 E N 0.347 120.548 120.200 0.001 0.000 2.442 303 E HA -0.016 4.334 4.350 0.000 0.000 0.195 303 E C 1.060 177.661 176.600 0.001 0.000 1.030 303 E CA 0.316 56.718 56.400 0.002 0.000 0.869 303 E CB -0.021 29.682 29.700 0.004 0.000 0.857 303 E HN 0.747 nan 8.360 nan 0.000 0.505 304 E N 0.453 120.653 120.200 0.000 0.000 2.338 304 E HA -0.090 4.260 4.350 0.000 0.000 0.197 304 E C 1.426 178.025 176.600 -0.001 0.000 1.007 304 E CA 0.681 57.081 56.400 -0.000 0.000 0.849 304 E CB 0.156 29.855 29.700 -0.001 0.000 0.774 304 E HN 0.340 nan 8.360 nan 0.000 0.506 305 I N -0.904 119.665 120.570 -0.001 0.000 4.082 305 I HA 0.189 4.359 4.170 0.000 0.000 0.337 305 I C 0.887 177.003 176.117 -0.001 0.000 1.352 305 I CA 0.037 61.336 61.300 -0.002 0.000 1.097 305 I CB 0.972 38.971 38.000 -0.002 0.000 1.048 305 I HN 0.099 nan 8.210 nan 0.000 0.393 306 G N 2.159 110.959 108.800 -0.001 0.000 2.165 306 G HA2 -0.228 3.732 3.960 0.000 0.000 0.226 306 G HA3 -0.228 3.732 3.960 0.000 0.000 0.226 306 G C -0.013 174.886 174.900 -0.001 0.000 1.035 306 G CA -0.340 44.759 45.100 -0.000 0.000 0.744 306 G HN 0.237 nan 8.290 nan 0.000 0.501 307 M N 0.289 119.889 119.600 -0.001 0.000 2.300 307 M HA 0.521 5.001 4.480 0.000 0.000 0.348 307 M C 0.218 176.517 176.300 -0.001 0.000 1.151 307 M CA -0.216 55.083 55.300 -0.002 0.000 1.046 307 M CB 1.463 34.062 32.600 -0.002 0.000 1.647 307 M HN 0.221 nan 8.290 nan 0.000 0.451 308 E N 2.044 122.243 120.200 -0.002 0.000 2.227 308 E HA 0.327 4.677 4.350 0.000 0.000 0.268 308 E C 0.209 176.807 176.600 -0.003 0.000 0.907 308 E CA -0.562 55.837 56.400 -0.001 0.000 0.786 308 E CB 2.226 31.926 29.700 -0.001 0.000 1.191 308 E HN 0.682 nan 8.360 nan 0.000 0.411 309 L N 1.597 122.819 121.223 -0.002 0.000 2.456 309 L HA -0.143 4.197 4.340 0.000 0.000 0.224 309 L C 1.446 178.312 176.870 -0.008 0.000 1.148 309 L CA 0.902 55.739 54.840 -0.004 0.000 0.825 309 L CB -0.203 41.856 42.059 0.001 0.000 0.937 309 L HN 0.522 nan 8.230 nan 0.000 0.450 310 E N 0.377 120.573 120.200 -0.006 0.000 2.158 310 E HA -0.062 4.288 4.350 0.000 0.000 0.191 310 E C 0.652 177.245 176.600 -0.012 0.000 0.982 310 E CA 0.821 57.216 56.400 -0.008 0.000 0.823 310 E CB 0.119 29.816 29.700 -0.005 0.000 0.766 310 E HN 0.261 nan 8.360 nan 0.000 0.468 311 K N 0.711 121.104 120.400 -0.011 0.000 2.765 311 K HA 0.520 4.840 4.320 0.000 0.000 0.246 311 K C -0.927 175.664 176.600 -0.015 0.000 1.254 311 K CA -0.233 56.047 56.287 -0.012 0.000 1.219 311 K CB 0.953 33.447 32.500 -0.008 0.000 1.747 311 K HN -0.052 nan 8.250 nan 0.000 0.372 312 A N 1.136 123.943 122.820 -0.022 0.000 2.442 312 A HA 0.347 4.667 4.320 0.000 0.000 0.284 312 A C 0.226 177.784 177.584 -0.043 0.000 1.058 312 A CA -0.760 51.260 52.037 -0.027 0.000 0.738 312 A CB 0.721 19.706 19.000 -0.025 0.000 1.242 312 A HN 0.378 nan 8.150 nan 0.000 0.421 313 T N 0.069 114.596 114.554 -0.046 0.000 3.018 313 T HA 0.474 4.824 4.350 0.000 0.000 0.338 313 T C 1.081 175.719 174.700 -0.104 0.000 1.208 313 T CA -0.157 61.905 62.100 -0.065 0.000 0.963 313 T CB 0.037 68.877 68.868 -0.046 0.000 1.697 313 T HN 0.380 nan 8.240 nan 0.000 0.560 314 L N -0.010 121.134 121.223 -0.131 0.000 2.567 314 L HA 0.266 4.606 4.340 0.000 0.000 0.225 314 L C 2.759 179.571 176.870 -0.096 0.000 1.119 314 L CA 0.502 55.207 54.840 -0.226 0.000 0.871 314 L CB -0.360 41.516 42.059 -0.304 0.000 1.036 314 L HN 0.796 nan 8.230 nan 0.000 0.459 315 E N 0.520 120.698 120.200 -0.037 0.000 2.122 315 E HA -0.165 4.185 4.350 0.000 0.000 0.190 315 E C 0.949 177.560 176.600 0.018 0.000 0.977 315 E CA 0.736 57.143 56.400 0.011 0.000 0.820 315 E CB 0.336 30.040 29.700 0.007 0.000 0.770 315 E HN 0.392 nan 8.360 nan 0.000 0.462 316 D N 0.390 120.788 120.400 -0.002 0.000 2.363 316 D HA -0.005 4.635 4.640 0.000 0.000 0.226 316 D C -0.209 176.101 176.300 0.017 0.000 1.020 316 D CA 0.317 54.320 54.000 0.005 0.000 0.892 316 D CB 0.237 41.033 40.800 -0.007 0.000 0.900 316 D HN 0.116 nan 8.370 nan 0.000 0.531 317 L N 0.335 121.574 121.223 0.027 0.000 2.343 317 L HA 0.396 4.736 4.340 0.000 0.000 0.275 317 L C 1.291 178.243 176.870 0.138 0.000 1.056 317 L CA -0.527 54.355 54.840 0.070 0.000 0.804 317 L CB 1.416 43.499 42.059 0.041 0.000 1.203 317 L HN -0.175 nan 8.230 nan 0.000 0.440 318 G N 1.079 109.957 108.800 0.129 0.000 2.599 318 G HA2 0.479 4.439 3.960 0.000 0.000 0.264 318 G HA3 0.479 4.439 3.960 0.000 0.000 0.264 318 G C -0.988 174.002 174.900 0.149 0.000 1.200 318 G CA -0.166 45.002 45.100 0.114 0.000 0.896 318 G HN 0.600 nan 8.290 nan 0.000 0.536 319 Q N -1.020 118.825 119.800 0.074 0.000 2.378 319 Q HA 0.549 4.889 4.340 0.000 0.000 0.262 319 Q C -1.113 174.868 176.000 -0.031 0.000 0.978 319 Q CA -0.713 55.088 55.803 -0.003 0.000 0.918 319 Q CB 1.798 30.513 28.738 -0.038 0.000 1.415 319 Q HN 0.973 nan 8.270 nan 0.000 0.409 320 A N 2.589 125.372 122.820 -0.061 0.000 2.524 320 A HA 0.604 4.924 4.320 0.000 0.000 0.286 320 A C -0.810 176.731 177.584 -0.072 0.000 1.203 320 A CA -0.645 51.364 52.037 -0.047 0.000 0.736 320 A CB 1.597 20.584 19.000 -0.022 0.000 1.322 320 A HN 0.755 nan 8.150 nan 0.000 0.424 321 K N -0.517 119.851 120.400 -0.053 0.000 2.410 321 K HA 0.312 4.632 4.320 0.000 0.000 0.200 321 K C -0.032 176.542 176.600 -0.044 0.000 1.023 321 K CA 0.336 56.590 56.287 -0.054 0.000 1.149 321 K CB 0.350 32.825 32.500 -0.041 0.000 0.859 321 K HN 0.515 nan 8.250 nan 0.000 0.514 322 R N -0.015 120.461 120.500 -0.040 0.000 4.584 322 R HA 0.038 4.378 4.340 0.000 0.000 0.251 322 R C -2.183 174.099 176.300 -0.030 0.000 0.957 322 R CA -0.479 55.602 56.100 -0.032 0.000 1.195 322 R CB 0.751 31.036 30.300 -0.026 0.000 1.233 322 R HN -0.012 nan 8.270 nan 0.000 0.630 323 V N 0.240 120.137 119.914 -0.028 0.000 2.932 323 V HA 0.889 5.009 4.120 0.000 0.000 0.307 323 V C -1.241 174.833 176.094 -0.034 0.000 1.147 323 V CA -0.715 61.563 62.300 -0.036 0.000 0.951 323 V CB 2.204 34.008 31.823 -0.032 0.000 1.031 323 V HN 0.426 nan 8.190 nan 0.000 0.426 324 V N 4.535 124.418 119.914 -0.053 0.000 2.914 324 V HA 0.703 4.823 4.120 0.000 0.000 0.314 324 V C -0.381 175.675 176.094 -0.064 0.000 1.084 324 V CA -0.505 61.773 62.300 -0.038 0.000 0.963 324 V CB 1.994 33.797 31.823 -0.034 0.000 1.025 324 V HN 1.085 nan 8.190 nan 0.000 0.432 325 I N 0.139 120.695 120.570 -0.024 0.000 2.576 325 I HA 0.508 4.678 4.170 0.000 0.000 0.279 325 I C -0.134 175.976 176.117 -0.011 0.000 1.114 325 I CA -0.582 60.693 61.300 -0.042 0.000 1.076 325 I CB 1.199 39.193 38.000 -0.011 0.000 1.212 325 I HN 0.434 nan 8.210 nan 0.000 0.472 326 N N 4.613 123.258 118.700 -0.092 0.000 2.255 326 N HA 0.014 4.754 4.740 0.000 0.000 0.260 326 N C 1.039 176.277 175.510 -0.453 0.000 1.288 326 N CA -0.076 52.897 53.050 -0.128 0.000 0.894 326 N CB 0.749 39.174 38.487 -0.105 0.000 1.033 326 N HN 0.680 nan 8.380 nan 0.000 0.477 327 K N 0.360 120.483 120.400 -0.460 0.000 2.148 327 K HA -0.156 4.164 4.320 0.000 0.000 0.204 327 K C -0.320 175.906 176.600 -0.624 0.000 1.050 327 K CA 1.802 57.618 56.287 -0.785 0.000 0.942 327 K CB 0.005 32.358 32.500 -0.246 0.000 0.724 327 K HN 0.609 nan 8.250 nan 0.000 0.446 328 D N -1.113 119.089 120.400 -0.330 0.000 2.822 328 D HA 0.102 4.742 4.640 0.000 0.000 0.327 328 D C -1.137 175.086 176.300 -0.129 0.000 1.577 328 D CA -0.482 53.403 54.000 -0.191 0.000 0.785 328 D CB 0.858 41.594 40.800 -0.107 0.000 1.199 328 D HN -0.157 nan 8.370 nan 0.000 0.443 329 T N -0.117 114.337 114.554 -0.166 0.000 3.293 329 T HA 0.467 4.817 4.350 0.000 0.000 0.320 329 T C -0.423 174.149 174.700 -0.213 0.000 0.995 329 T CA -0.456 61.554 62.100 -0.151 0.000 1.041 329 T CB 1.941 70.740 68.868 -0.114 0.000 1.058 329 T HN -0.051 nan 8.240 nan 0.000 0.453 330 T N 1.740 116.082 114.554 -0.352 0.000 2.884 330 T HA 0.822 5.172 4.350 0.000 0.000 0.277 330 T C -0.058 174.329 174.700 -0.523 0.000 0.976 330 T CA -0.583 61.219 62.100 -0.496 0.000 0.956 330 T CB 1.492 69.838 68.868 -0.869 0.000 1.113 330 T HN 0.718 nan 8.240 nan 0.000 0.554 331 T N 0.845 115.131 114.554 -0.447 0.000 4.242 331 T HA 0.316 4.666 4.350 0.000 0.000 0.422 331 T C -1.618 172.977 174.700 -0.175 0.000 1.136 331 T CA -0.599 61.324 62.100 -0.295 0.000 1.071 331 T CB -0.171 68.586 68.868 -0.185 0.000 1.260 331 T HN 0.456 nan 8.240 nan 0.000 0.453 332 I N 5.796 126.293 120.570 -0.121 0.000 2.353 332 I HA 0.518 4.688 4.170 0.000 0.000 0.293 332 I C -0.003 176.096 176.117 -0.030 0.000 0.992 332 I CA -0.953 60.321 61.300 -0.043 0.000 1.268 332 I CB 1.438 39.451 38.000 0.021 0.000 1.387 332 I HN 0.564 nan 8.210 nan 0.000 0.478 333 I N 5.418 125.971 120.570 -0.027 0.000 2.389 333 I HA 0.217 4.387 4.170 0.000 0.000 0.288 333 I C -0.666 175.440 176.117 -0.018 0.000 0.999 333 I CA -0.526 60.760 61.300 -0.024 0.000 1.129 333 I CB 1.431 39.414 38.000 -0.028 0.000 1.288 333 I HN 0.610 nan 8.210 nan 0.000 0.444 334 D N 4.661 125.053 120.400 -0.014 0.000 4.867 334 D HA -0.117 4.523 4.640 0.000 0.000 0.238 334 D C -0.209 176.084 176.300 -0.012 0.000 1.114 334 D CA 1.188 55.180 54.000 -0.012 0.000 1.283 334 D CB 0.176 40.966 40.800 -0.016 0.000 0.739 334 D HN 0.813 nan 8.370 nan 0.000 0.371 335 G N 1.610 110.408 108.800 -0.004 0.000 2.454 335 G HA2 0.505 4.465 3.960 0.000 0.000 0.329 335 G HA3 0.505 4.465 3.960 0.000 0.000 0.329 335 G C 1.181 176.080 174.900 -0.002 0.000 1.177 335 G CA -0.410 44.689 45.100 -0.001 0.000 0.951 335 G HN 0.451 nan 8.290 nan 0.000 0.485 336 V N 1.169 121.083 119.914 -0.001 0.000 2.720 336 V HA -0.002 4.118 4.120 0.000 0.000 0.256 336 V C 2.170 178.269 176.094 0.008 0.000 1.082 336 V CA 1.097 63.398 62.300 0.002 0.000 1.101 336 V CB -1.271 30.557 31.823 0.008 0.000 0.693 336 V HN 0.845 nan 8.190 nan 0.000 0.479 337 G N 1.204 110.011 108.800 0.011 0.000 2.187 337 G HA2 -0.028 3.932 3.960 0.000 0.000 0.239 337 G HA3 -0.028 3.932 3.960 0.000 0.000 0.239 337 G C -0.071 174.833 174.900 0.008 0.000 1.200 337 G CA -0.090 45.017 45.100 0.011 0.000 0.888 337 G HN 0.581 nan 8.290 nan 0.000 0.482 338 E N 1.818 122.023 120.200 0.008 0.000 2.331 338 E HA 0.067 4.417 4.350 0.000 0.000 0.272 338 E C 0.670 177.272 176.600 0.004 0.000 1.036 338 E CA -0.231 56.172 56.400 0.005 0.000 0.864 338 E CB 1.339 31.043 29.700 0.006 0.000 1.035 338 E HN 0.655 nan 8.360 nan 0.000 0.408 339 E N 1.379 121.580 120.200 0.002 0.000 2.527 339 E HA -0.164 4.186 4.350 0.000 0.000 0.204 339 E C 0.972 177.573 176.600 0.001 0.000 1.132 339 E CA 0.222 56.623 56.400 0.002 0.000 0.905 339 E CB -0.006 29.695 29.700 0.000 0.000 0.875 339 E HN 0.501 nan 8.360 nan 0.000 0.548 340 A N 1.189 124.010 122.820 0.002 0.000 1.884 340 A HA 0.229 4.549 4.320 0.000 0.000 0.212 340 A C 2.292 179.877 177.584 0.001 0.000 1.265 340 A CA 0.750 52.788 52.037 0.001 0.000 0.626 340 A CB -0.396 18.605 19.000 0.002 0.000 0.943 340 A HN 0.280 nan 8.150 nan 0.000 0.466 341 A N -0.492 122.329 122.820 0.002 0.000 2.119 341 A HA 0.116 4.436 4.320 0.000 0.000 0.217 341 A C 1.955 179.540 177.584 0.001 0.000 1.153 341 A CA 1.144 53.182 52.037 0.002 0.000 0.692 341 A CB -0.551 18.451 19.000 0.004 0.000 0.799 341 A HN 0.492 nan 8.150 nan 0.000 0.458 342 I N -1.617 118.955 120.570 0.002 0.000 2.339 342 I HA -0.137 4.033 4.170 0.000 0.000 0.245 342 I C 2.545 178.662 176.117 -0.000 0.000 1.096 342 I CA 1.175 62.476 61.300 0.002 0.000 1.408 342 I CB -0.163 37.839 38.000 0.003 0.000 1.092 342 I HN 0.294 nan 8.210 nan 0.000 0.423 343 Q N 1.252 121.052 119.800 -0.001 0.000 2.364 343 Q HA -0.073 4.267 4.340 0.000 0.000 0.207 343 Q C 1.859 177.857 176.000 -0.003 0.000 0.970 343 Q CA 1.568 57.370 55.803 -0.002 0.000 0.888 343 Q CB -0.301 28.436 28.738 -0.001 0.000 0.951 343 Q HN 0.474 nan 8.270 nan 0.000 0.469 344 G N -0.603 108.196 108.800 -0.002 0.000 2.459 344 G HA2 -0.175 3.785 3.960 0.000 0.000 0.213 344 G HA3 -0.175 3.785 3.960 0.000 0.000 0.213 344 G C 1.520 176.417 174.900 -0.005 0.000 1.155 344 G CA 0.389 45.487 45.100 -0.003 0.000 0.811 344 G HN 0.277 nan 8.290 nan 0.000 0.534 345 R N 0.526 121.023 120.500 -0.004 0.000 2.115 345 R HA 0.040 4.380 4.340 0.000 0.000 0.230 345 R C 2.368 178.663 176.300 -0.008 0.000 1.111 345 R CA 1.214 57.310 56.100 -0.007 0.000 0.976 345 R CB -0.710 29.587 30.300 -0.006 0.000 0.870 345 R HN 0.202 nan 8.270 nan 0.000 0.445 346 V N 0.606 120.516 119.914 -0.007 0.000 2.358 346 V HA -0.141 3.979 4.120 0.000 0.000 0.246 346 V C 2.325 178.413 176.094 -0.009 0.000 1.047 346 V CA 1.786 64.081 62.300 -0.008 0.000 1.035 346 V CB -0.862 30.957 31.823 -0.006 0.000 0.658 346 V HN 0.510 nan 8.190 nan 0.000 0.452 347 A N -0.714 122.101 122.820 -0.007 0.000 1.933 347 A HA -0.270 4.050 4.320 0.000 0.000 0.218 347 A C 2.189 179.768 177.584 -0.009 0.000 1.175 347 A CA 1.815 53.848 52.037 -0.007 0.000 0.628 347 A CB -0.426 18.571 19.000 -0.006 0.000 0.814 347 A HN 0.625 nan 8.150 nan 0.000 0.444 348 Q N -0.636 119.159 119.800 -0.009 0.000 2.119 348 Q HA -0.045 4.295 4.340 0.000 0.000 0.201 348 Q C 1.920 177.912 176.000 -0.014 0.000 0.972 348 Q CA 1.448 57.245 55.803 -0.011 0.000 0.847 348 Q CB -0.239 28.492 28.738 -0.011 0.000 0.903 348 Q HN 0.753 nan 8.270 nan 0.000 0.433 349 I N -0.140 120.421 120.570 -0.015 0.000 2.617 349 I HA -0.155 4.015 4.170 0.000 0.000 0.256 349 I C 2.373 178.479 176.117 -0.018 0.000 1.167 349 I CA 0.511 61.799 61.300 -0.019 0.000 1.469 349 I CB -0.104 37.883 38.000 -0.021 0.000 1.098 349 I HN 0.072 nan 8.210 nan 0.000 0.436 350 R N 0.891 121.382 120.500 -0.014 0.000 2.152 350 R HA -0.151 4.189 4.340 0.000 0.000 0.232 350 R C 2.204 178.497 176.300 -0.012 0.000 1.117 350 R CA 1.314 57.407 56.100 -0.013 0.000 0.981 350 R CB 0.020 30.314 30.300 -0.010 0.000 0.870 350 R HN 0.401 nan 8.270 nan 0.000 0.451 351 Q N -0.852 118.941 119.800 -0.012 0.000 2.250 351 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 351 Q C 1.750 177.743 176.000 -0.012 0.000 0.941 351 Q CA 0.511 56.307 55.803 -0.011 0.000 0.872 351 Q CB 0.394 29.127 28.738 -0.009 0.000 0.965 351 Q HN 0.373 nan 8.270 nan 0.000 0.480 352 Q N 0.391 120.182 119.800 -0.015 0.000 2.248 352 Q HA -0.168 4.172 4.340 0.000 0.000 0.208 352 Q C 1.917 177.906 176.000 -0.018 0.000 0.984 352 Q CA 1.119 56.911 55.803 -0.018 0.000 0.875 352 Q CB -0.152 28.572 28.738 -0.024 0.000 0.910 352 Q HN 0.507 nan 8.270 nan 0.000 0.433 353 I N 0.734 121.294 120.570 -0.018 0.000 2.617 353 I HA -0.176 3.994 4.170 0.000 0.000 0.256 353 I C 1.993 178.103 176.117 -0.011 0.000 1.167 353 I CA 0.625 61.914 61.300 -0.017 0.000 1.469 353 I CB -0.193 37.797 38.000 -0.018 0.000 1.098 353 I HN 0.076 nan 8.210 nan 0.000 0.436 354 E N 1.468 121.663 120.200 -0.010 0.000 2.072 354 E HA -0.154 4.196 4.350 0.000 0.000 0.190 354 E C 1.156 177.752 176.600 -0.005 0.000 0.982 354 E CA 1.011 57.407 56.400 -0.007 0.000 0.803 354 E CB -0.288 29.409 29.700 -0.006 0.000 0.755 354 E HN 0.582 nan 8.360 nan 0.000 0.453 355 E N 1.136 121.332 120.200 -0.006 0.000 2.301 355 E HA 0.256 4.606 4.350 0.000 0.000 0.195 355 E C -0.246 176.352 176.600 -0.003 0.000 1.171 355 E CA -0.310 56.087 56.400 -0.004 0.000 1.142 355 E CB 0.245 29.942 29.700 -0.005 0.000 1.218 355 E HN 0.076 nan 8.360 nan 0.000 0.448 356 A N 1.242 124.060 122.820 -0.003 0.000 2.409 356 A HA 0.151 4.471 4.320 0.000 0.000 0.267 356 A C 1.247 178.833 177.584 0.005 0.000 1.127 356 A CA -0.206 51.830 52.037 -0.001 0.000 0.795 356 A CB 0.147 19.145 19.000 -0.003 0.000 1.061 356 A HN 0.279 nan 8.150 nan 0.000 0.502 357 T N -0.922 113.638 114.554 0.009 0.000 3.001 357 T HA 0.370 4.720 4.350 0.000 0.000 0.251 357 T C 0.631 175.343 174.700 0.020 0.000 1.040 357 T CA 0.575 62.682 62.100 0.013 0.000 0.985 357 T CB -0.056 68.819 68.868 0.011 0.000 1.011 357 T HN 0.789 nan 8.240 nan 0.000 0.509 358 S N -0.794 114.923 115.700 0.029 0.000 2.651 358 S HA 0.414 4.884 4.470 0.000 0.000 0.279 358 S C -0.419 174.212 174.600 0.053 0.000 1.148 358 S CA -0.574 57.654 58.200 0.045 0.000 0.837 358 S CB 1.685 64.925 63.200 0.066 0.000 1.138 358 S HN 0.054 nan 8.310 nan 0.000 0.478 359 D N 0.569 121.010 120.400 0.068 0.000 2.183 359 D HA -0.022 4.618 4.640 0.000 0.000 0.203 359 D C 1.212 177.570 176.300 0.097 0.000 0.969 359 D CA 1.115 55.155 54.000 0.067 0.000 0.842 359 D CB -0.128 40.712 40.800 0.066 0.000 0.957 359 D HN 0.576 nan 8.370 nan 0.000 0.484 360 Y N 2.160 122.457 120.300 -0.005 0.000 2.092 360 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 360 Y C 1.683 177.575 175.900 -0.014 0.000 1.126 360 Y CA 1.744 59.840 58.100 -0.007 0.000 1.111 360 Y CB -0.463 37.992 38.460 -0.007 0.000 0.987 360 Y HN -0.165 nan 8.280 nan 0.000 0.489 361 D N -0.444 120.004 120.400 0.079 0.000 2.220 361 D HA -0.238 4.402 4.640 0.000 0.000 0.198 361 D C 2.234 178.488 176.300 -0.077 0.000 1.001 361 D CA 1.706 55.693 54.000 -0.023 0.000 0.875 361 D CB -0.201 40.615 40.800 0.027 0.000 0.921 361 D HN 0.291 nan 8.370 nan 0.000 0.454 362 R N 0.401 120.872 120.500 -0.049 0.000 2.064 362 R HA -0.121 4.219 4.340 0.000 0.000 0.228 362 R C 1.964 178.212 176.300 -0.086 0.000 1.144 362 R CA 1.112 57.182 56.100 -0.050 0.000 0.932 362 R CB 0.071 30.359 30.300 -0.020 0.000 0.833 362 R HN 0.062 nan 8.270 nan 0.000 0.429 363 E N 1.165 121.302 120.200 -0.104 0.000 2.045 363 E HA -0.250 4.100 4.350 0.000 0.000 0.212 363 E C 1.669 178.172 176.600 -0.162 0.000 1.039 363 E CA 1.409 57.735 56.400 -0.124 0.000 0.860 363 E CB -0.334 29.279 29.700 -0.144 0.000 0.776 363 E HN 0.216 nan 8.360 nan 0.000 0.467 364 K N 0.609 120.845 120.400 -0.274 0.000 2.589 364 K HA -0.065 4.255 4.320 0.000 0.000 0.195 364 K C 2.040 178.550 176.600 -0.150 0.000 1.042 364 K CA 0.487 56.627 56.287 -0.245 0.000 0.940 364 K CB -0.257 32.024 32.500 -0.366 0.000 0.776 364 K HN 0.269 nan 8.250 nan 0.000 0.487 365 L N -0.634 120.518 121.223 -0.118 0.000 2.425 365 L HA 0.022 4.362 4.340 0.000 0.000 0.215 365 L C 2.046 178.882 176.870 -0.057 0.000 1.065 365 L CA 0.261 55.054 54.840 -0.078 0.000 0.842 365 L CB -0.073 41.947 42.059 -0.065 0.000 1.033 365 L HN 0.098 nan 8.230 nan 0.000 0.474 366 Q N 0.082 119.848 119.800 -0.057 0.000 2.297 366 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 366 Q C 1.673 177.652 176.000 -0.036 0.000 0.962 366 Q CA 0.954 56.733 55.803 -0.039 0.000 0.879 366 Q CB 0.225 28.942 28.738 -0.035 0.000 0.947 366 Q HN 0.499 nan 8.270 nan 0.000 0.462 367 E N 0.535 120.707 120.200 -0.047 0.000 2.051 367 E HA -0.070 4.280 4.350 0.000 0.000 0.189 367 E C 2.012 178.595 176.600 -0.027 0.000 0.979 367 E CA 0.285 56.664 56.400 -0.035 0.000 0.803 367 E CB 0.112 29.785 29.700 -0.046 0.000 0.761 367 E HN 0.177 nan 8.360 nan 0.000 0.451 368 R N 0.714 121.191 120.500 -0.038 0.000 2.105 368 R HA -0.148 4.192 4.340 0.000 0.000 0.239 368 R C 2.557 178.846 176.300 -0.018 0.000 1.135 368 R CA 1.621 57.703 56.100 -0.030 0.000 0.967 368 R CB -0.361 29.913 30.300 -0.043 0.000 0.861 368 R HN 0.206 nan 8.270 nan 0.000 0.442 369 V N -2.525 117.377 119.914 -0.021 0.000 2.302 369 V HA -0.014 4.106 4.120 0.000 0.000 0.243 369 V C 2.350 178.439 176.094 -0.009 0.000 1.036 369 V CA 1.425 63.716 62.300 -0.014 0.000 1.020 369 V CB -1.218 30.595 31.823 -0.017 0.000 0.657 369 V HN 0.205 nan 8.190 nan 0.000 0.453 370 A N 1.060 123.874 122.820 -0.010 0.000 1.869 370 A HA -0.318 4.002 4.320 0.000 0.000 0.218 370 A C 2.321 179.904 177.584 -0.000 0.000 1.203 370 A CA 2.908 54.941 52.037 -0.006 0.000 0.638 370 A CB -0.924 18.072 19.000 -0.008 0.000 0.831 370 A HN 0.622 nan 8.150 nan 0.000 0.450 371 K N -1.363 119.040 120.400 0.005 0.000 2.160 371 K HA -0.129 4.191 4.320 0.000 0.000 0.206 371 K C 1.725 178.336 176.600 0.017 0.000 1.047 371 K CA 1.442 57.739 56.287 0.017 0.000 0.930 371 K CB -0.250 32.271 32.500 0.034 0.000 0.720 371 K HN 0.404 nan 8.250 nan 0.000 0.450 372 L N -0.764 120.466 121.223 0.011 0.000 2.477 372 L HA 0.111 4.451 4.340 0.000 0.000 0.220 372 L C 1.700 178.573 176.870 0.005 0.000 1.106 372 L CA 0.783 55.629 54.840 0.010 0.000 0.851 372 L CB 0.249 42.312 42.059 0.006 0.000 0.994 372 L HN 0.031 nan 8.230 nan 0.000 0.462 373 A N -1.341 121.479 122.820 0.001 0.000 1.993 373 A HA 0.349 4.669 4.320 0.000 0.000 0.207 373 A C 1.817 179.399 177.584 -0.002 0.000 1.224 373 A CA 0.509 52.546 52.037 -0.001 0.000 0.749 373 A CB -0.653 18.344 19.000 -0.004 0.000 0.884 373 A HN 0.317 nan 8.150 nan 0.000 0.467 374 G N 0.254 109.052 108.800 -0.003 0.000 3.474 374 G HA2 0.419 4.379 3.960 0.000 0.000 0.269 374 G HA3 0.419 4.379 3.960 0.000 0.000 0.269 374 G C 1.048 175.945 174.900 -0.005 0.000 1.339 374 G CA 0.618 45.715 45.100 -0.004 0.000 1.258 374 G HN 0.790 nan 8.290 nan 0.000 0.560 375 G N 0.201 109.000 108.800 -0.002 0.000 2.998 375 G HA2 -0.227 3.733 3.960 0.000 0.000 0.855 375 G HA3 -0.227 3.733 3.960 0.000 0.000 0.855 375 G C 0.142 175.038 174.900 -0.008 0.000 1.032 375 G CA 1.085 46.183 45.100 -0.003 0.000 0.804 375 G HN 0.962 nan 8.290 nan 0.000 0.970 376 V N -0.600 119.307 119.914 -0.011 0.000 2.971 376 V HA 0.710 4.830 4.120 0.000 0.000 0.309 376 V C 0.414 176.498 176.094 -0.017 0.000 1.130 376 V CA -0.389 61.901 62.300 -0.017 0.000 0.964 376 V CB 1.638 33.448 31.823 -0.022 0.000 1.029 376 V HN 1.421 nan 8.190 nan 0.000 0.427 377 A N 2.600 125.408 122.820 -0.021 0.000 2.310 377 A HA 0.836 5.156 4.320 0.000 0.000 0.299 377 A C -0.727 176.845 177.584 -0.020 0.000 1.147 377 A CA -0.472 51.553 52.037 -0.019 0.000 0.818 377 A CB 1.199 20.186 19.000 -0.021 0.000 1.096 377 A HN 0.836 nan 8.150 nan 0.000 0.495 378 V N 4.004 123.909 119.914 -0.016 0.000 2.482 378 V HA 0.310 4.430 4.120 0.000 0.000 0.295 378 V C -0.684 175.403 176.094 -0.012 0.000 1.026 378 V CA -0.087 62.204 62.300 -0.015 0.000 0.856 378 V CB 1.386 33.201 31.823 -0.014 0.000 1.001 378 V HN 0.751 nan 8.190 nan 0.000 0.424 379 I N 5.351 125.914 120.570 -0.011 0.000 2.328 379 I HA 0.415 4.585 4.170 0.000 0.000 0.287 379 I C 0.106 176.220 176.117 -0.006 0.000 1.012 379 I CA -0.543 60.753 61.300 -0.008 0.000 1.195 379 I CB 1.234 39.230 38.000 -0.008 0.000 1.350 379 I HN 0.446 nan 8.210 nan 0.000 0.464 380 K N 6.171 126.568 120.400 -0.005 0.000 2.266 380 K HA 0.366 4.686 4.320 0.000 0.000 0.274 380 K C -0.282 176.317 176.600 -0.002 0.000 1.090 380 K CA -0.568 55.717 56.287 -0.003 0.000 0.925 380 K CB 1.232 33.730 32.500 -0.004 0.000 1.225 380 K HN 0.344 nan 8.250 nan 0.000 0.458 381 V N 2.431 122.345 119.914 0.000 0.000 3.083 381 V HA -0.133 3.987 4.120 0.000 0.000 0.303 381 V C 1.664 177.759 176.094 0.001 0.000 1.151 381 V CA 0.497 62.797 62.300 0.001 0.000 1.275 381 V CB 0.120 31.945 31.823 0.003 0.000 0.950 381 V HN 0.950 nan 8.190 nan 0.000 0.506 382 G N 1.275 110.075 108.800 0.001 0.000 2.393 382 G HA2 0.512 4.472 3.960 0.000 0.000 0.268 382 G HA3 0.512 4.472 3.960 0.000 0.000 0.268 382 G C 0.123 175.024 174.900 0.001 0.000 1.472 382 G CA 0.473 45.574 45.100 0.001 0.000 1.059 382 G HN 1.381 nan 8.290 nan 0.000 0.555 383 A N -3.537 119.284 122.820 0.001 0.000 5.519 383 A HA 0.839 5.159 4.320 0.000 0.000 0.158 383 A C 0.064 177.649 177.584 0.002 0.000 0.860 383 A CA 0.761 52.799 52.037 0.002 0.000 1.134 383 A CB -0.306 18.695 19.000 0.001 0.000 2.248 383 A HN 2.574 nan 8.150 nan 0.000 1.056 384 A N -0.604 122.217 122.820 0.001 0.000 3.033 384 A HA 0.575 4.895 4.320 0.000 0.000 0.262 384 A C 1.025 178.610 177.584 0.002 0.000 1.301 384 A CA 1.174 53.211 52.037 0.001 0.000 0.727 384 A CB -2.616 16.385 19.000 0.001 0.000 1.094 384 A HN 3.572 nan 8.150 nan 0.000 0.374 385 T N -2.131 112.424 114.554 0.002 0.000 0.541 385 T HA -0.089 4.261 4.350 0.000 0.000 0.774 385 T C 0.388 175.089 174.700 0.003 0.000 0.992 385 T CA 1.525 63.626 62.100 0.002 0.000 4.077 385 T CB -1.042 67.828 68.868 0.002 0.000 2.303 385 T HN 1.904 nan 8.240 nan 0.000 0.398 386 E N 0.993 121.195 120.200 0.003 0.000 2.085 386 E HA -0.126 4.224 4.350 0.000 0.000 0.194 386 E C 2.191 178.794 176.600 0.004 0.000 0.994 386 E CA 2.070 58.472 56.400 0.003 0.000 0.801 386 E CB -0.183 29.519 29.700 0.004 0.000 0.743 386 E HN 0.646 nan 8.360 nan 0.000 0.453 387 V N 1.372 121.288 119.914 0.004 0.000 2.332 387 V HA -0.275 3.845 4.120 0.000 0.000 0.248 387 V C 2.078 178.174 176.094 0.004 0.000 1.055 387 V CA 2.266 64.568 62.300 0.004 0.000 1.038 387 V CB -0.534 31.291 31.823 0.004 0.000 0.651 387 V HN 0.310 nan 8.190 nan 0.000 0.450 388 E N -0.791 119.411 120.200 0.004 0.000 2.158 388 E HA -0.143 4.207 4.350 0.000 0.000 0.191 388 E C 2.193 178.795 176.600 0.004 0.000 0.982 388 E CA 0.892 57.294 56.400 0.004 0.000 0.823 388 E CB -0.197 29.505 29.700 0.003 0.000 0.766 388 E HN 0.422 nan 8.360 nan 0.000 0.468 389 M N 1.245 120.847 119.600 0.004 0.000 2.086 389 M HA -0.144 4.336 4.480 0.000 0.000 0.261 389 M C 1.568 177.871 176.300 0.005 0.000 1.067 389 M CA 1.512 56.814 55.300 0.004 0.000 1.116 389 M CB -0.139 32.463 32.600 0.004 0.000 1.348 389 M HN -0.147 nan 8.290 nan 0.000 0.407 390 K N 0.131 120.534 120.400 0.006 0.000 2.439 390 K HA -0.111 4.209 4.320 0.000 0.000 0.197 390 K C 1.733 178.337 176.600 0.008 0.000 1.041 390 K CA 0.759 57.051 56.287 0.007 0.000 0.970 390 K CB -0.201 32.304 32.500 0.007 0.000 0.773 390 K HN 0.595 nan 8.250 nan 0.000 0.479 391 E N 0.970 121.174 120.200 0.007 0.000 2.140 391 E HA -0.075 4.275 4.350 0.000 0.000 0.191 391 E C 1.875 178.480 176.600 0.008 0.000 0.973 391 E CA 0.465 56.869 56.400 0.007 0.000 0.829 391 E CB 0.284 29.988 29.700 0.005 0.000 0.781 391 E HN 0.082 nan 8.360 nan 0.000 0.466 392 K N 1.155 121.559 120.400 0.007 0.000 2.062 392 K HA -0.150 4.170 4.320 0.000 0.000 0.205 392 K C 2.239 178.845 176.600 0.010 0.000 1.051 392 K CA 1.161 57.452 56.287 0.008 0.000 0.941 392 K CB 0.016 32.520 32.500 0.006 0.000 0.719 392 K HN -0.090 nan 8.250 nan 0.000 0.440 393 K N 0.353 120.759 120.400 0.010 0.000 2.059 393 K HA -0.225 4.095 4.320 0.000 0.000 0.212 393 K C 1.894 178.504 176.600 0.017 0.000 1.050 393 K CA 1.608 57.902 56.287 0.012 0.000 0.927 393 K CB -0.213 32.293 32.500 0.011 0.000 0.714 393 K HN 0.216 nan 8.250 nan 0.000 0.447 394 A N 1.434 124.263 122.820 0.016 0.000 1.845 394 A HA -0.157 4.163 4.320 0.000 0.000 0.215 394 A C 2.053 179.650 177.584 0.021 0.000 1.195 394 A CA 1.633 53.681 52.037 0.018 0.000 0.616 394 A CB -0.587 18.420 19.000 0.013 0.000 0.832 394 A HN 0.376 nan 8.150 nan 0.000 0.443 395 R N -0.621 119.889 120.500 0.016 0.000 2.211 395 R HA -0.107 4.233 4.340 0.000 0.000 0.240 395 R C 1.905 178.219 176.300 0.023 0.000 1.144 395 R CA 1.302 57.412 56.100 0.017 0.000 0.992 395 R CB -0.573 29.735 30.300 0.012 0.000 0.869 395 R HN 0.424 nan 8.270 nan 0.000 0.462 396 V N 0.970 120.898 119.914 0.023 0.000 2.283 396 V HA -0.197 3.923 4.120 0.000 0.000 0.243 396 V C 1.979 178.097 176.094 0.040 0.000 1.039 396 V CA 1.695 64.010 62.300 0.024 0.000 1.016 396 V CB -0.327 31.506 31.823 0.017 0.000 0.650 396 V HN 0.313 nan 8.190 nan 0.000 0.449 397 E N 0.482 120.713 120.200 0.052 0.000 2.049 397 E HA -0.259 4.091 4.350 0.000 0.000 0.198 397 E C 2.306 178.994 176.600 0.147 0.000 1.007 397 E CA 1.540 57.998 56.400 0.097 0.000 0.809 397 E CB -0.419 29.340 29.700 0.098 0.000 0.749 397 E HN 0.583 nan 8.360 nan 0.000 0.450 398 A N 1.429 124.303 122.820 0.090 0.000 1.883 398 A HA -0.189 4.131 4.320 0.000 0.000 0.217 398 A C 2.368 180.007 177.584 0.092 0.000 1.186 398 A CA 1.976 54.056 52.037 0.072 0.000 0.624 398 A CB -0.797 18.219 19.000 0.026 0.000 0.822 398 A HN 0.314 nan 8.150 nan 0.000 0.444 399 A N -0.281 122.578 122.820 0.064 0.000 1.832 399 A HA 0.002 4.322 4.320 0.000 0.000 0.214 399 A C 2.135 179.753 177.584 0.056 0.000 1.200 399 A CA 1.769 53.836 52.037 0.050 0.000 0.610 399 A CB -0.938 18.080 19.000 0.030 0.000 0.842 399 A HN 0.970 nan 8.150 nan 0.000 0.444 400 L N -0.319 120.930 121.223 0.043 0.000 2.010 400 L HA -0.291 4.049 4.340 0.000 0.000 0.219 400 L C 2.267 179.141 176.870 0.007 0.000 1.077 400 L CA 2.811 57.656 54.840 0.009 0.000 0.773 400 L CB -1.200 40.849 42.059 -0.017 0.000 0.892 400 L HN 0.574 nan 8.230 nan 0.000 0.436 401 H N -0.133 118.937 119.070 -0.000 0.000 2.355 401 H HA -0.204 4.352 4.556 0.000 0.000 0.293 401 H C 2.086 177.415 175.328 0.003 0.000 1.060 401 H CA 2.243 58.291 56.048 0.001 0.000 1.167 401 H CB -0.626 29.137 29.762 0.002 0.000 1.376 401 H HN 0.529 nan 8.280 nan 0.000 0.549 402 A N 0.039 122.963 122.820 0.174 0.000 1.997 402 A HA -0.232 4.088 4.320 0.000 0.000 0.221 402 A C 2.683 180.300 177.584 0.056 0.000 1.172 402 A CA 2.392 54.485 52.037 0.093 0.000 0.645 402 A CB -1.055 17.982 19.000 0.063 0.000 0.813 402 A HN 0.528 nan 8.150 nan 0.000 0.454 403 T N -0.886 113.694 114.554 0.043 0.000 2.643 403 T HA -0.152 4.198 4.350 0.000 0.000 0.264 403 T C 2.169 176.876 174.700 0.011 0.000 1.045 403 T CA 1.367 63.479 62.100 0.020 0.000 1.155 403 T CB -0.274 68.600 68.868 0.010 0.000 0.863 403 T HN 0.365 nan 8.240 nan 0.000 0.420 404 R N 1.269 121.767 120.500 -0.002 0.000 2.133 404 R HA -0.107 4.233 4.340 0.000 0.000 0.245 404 R C 2.417 178.720 176.300 0.005 0.000 1.137 404 R CA 1.966 58.057 56.100 -0.015 0.000 0.947 404 R CB -1.224 29.046 30.300 -0.050 0.000 0.865 404 R HN 0.454 nan 8.270 nan 0.000 0.437 405 A N -0.501 122.334 122.820 0.025 0.000 2.216 405 A HA 0.070 4.390 4.320 0.000 0.000 0.214 405 A C 2.064 179.661 177.584 0.023 0.000 1.160 405 A CA 1.505 53.561 52.037 0.032 0.000 0.725 405 A CB -0.254 18.779 19.000 0.054 0.000 0.784 405 A HN 0.425 nan 8.150 nan 0.000 0.472 406 A N -0.924 121.907 122.820 0.019 0.000 1.942 406 A HA 0.228 4.548 4.320 0.000 0.000 0.209 406 A C 2.018 179.608 177.584 0.010 0.000 1.214 406 A CA 1.003 53.049 52.037 0.015 0.000 0.686 406 A CB -0.578 18.431 19.000 0.015 0.000 0.871 406 A HN 0.281 nan 8.150 nan 0.000 0.460 407 V N 0.695 120.613 119.914 0.007 0.000 2.324 407 V HA -0.318 3.802 4.120 0.000 0.000 0.250 407 V C 2.396 178.492 176.094 0.003 0.000 1.060 407 V CA 2.489 64.791 62.300 0.003 0.000 1.042 407 V CB -0.859 30.963 31.823 -0.001 0.000 0.650 407 V HN 0.615 nan 8.190 nan 0.000 0.450 408 E N -0.060 120.143 120.200 0.005 0.000 2.006 408 E HA -0.159 4.191 4.350 0.000 0.000 0.192 408 E C 1.453 178.056 176.600 0.005 0.000 0.993 408 E CA 1.348 57.751 56.400 0.005 0.000 0.808 408 E CB -0.030 29.674 29.700 0.007 0.000 0.764 408 E HN 0.657 nan 8.360 nan 0.000 0.449 409 E N -0.185 120.019 120.200 0.006 0.000 2.736 409 E HA 0.261 4.611 4.350 0.000 0.000 0.208 409 E C 0.036 176.640 176.600 0.006 0.000 0.996 409 E CA -0.034 56.369 56.400 0.005 0.000 1.104 409 E CB 1.213 30.914 29.700 0.002 0.000 1.111 409 E HN 0.322 nan 8.360 nan 0.000 0.455 410 G N 0.956 109.760 108.800 0.007 0.000 2.645 410 G HA2 -0.240 3.720 3.960 0.000 0.000 0.239 410 G HA3 -0.240 3.720 3.960 0.000 0.000 0.239 410 G C -0.257 174.650 174.900 0.011 0.000 1.331 410 G CA -0.334 44.771 45.100 0.008 0.000 0.890 410 G HN 0.647 nan 8.290 nan 0.000 0.572 411 V N -3.104 116.817 119.914 0.012 0.000 3.147 411 V HA 0.973 5.093 4.120 0.000 0.000 0.306 411 V C -0.146 175.957 176.094 0.015 0.000 1.209 411 V CA 0.380 62.689 62.300 0.014 0.000 1.023 411 V CB 1.488 33.319 31.823 0.014 0.000 1.059 411 V HN 2.639 nan 8.190 nan 0.000 0.435 412 V N 2.219 122.142 119.914 0.016 0.000 3.178 412 V HA 0.901 5.021 4.120 0.000 0.000 0.302 412 V C 0.469 176.575 176.094 0.021 0.000 1.262 412 V CA -0.251 62.060 62.300 0.018 0.000 1.030 412 V CB 1.858 33.691 31.823 0.017 0.000 1.074 412 V HN 2.679 nan 8.190 nan 0.000 0.438 413 A N 3.623 126.458 122.820 0.025 0.000 2.500 413 A HA 0.411 4.731 4.320 0.000 0.000 0.281 413 A C 1.053 178.652 177.584 0.024 0.000 1.092 413 A CA 1.104 53.158 52.037 0.028 0.000 0.909 413 A CB -1.323 17.699 19.000 0.037 0.000 0.958 413 A HN 2.095 nan 8.150 nan 0.000 0.535 414 G N 1.418 110.230 108.800 0.020 0.000 2.485 414 G HA2 0.520 4.480 3.960 0.000 0.000 0.260 414 G HA3 0.520 4.480 3.960 0.000 0.000 0.260 414 G C 1.245 176.156 174.900 0.019 0.000 1.459 414 G CA -0.070 45.040 45.100 0.018 0.000 1.060 414 G HN 2.222 nan 8.290 nan 0.000 0.546 415 G N -2.249 106.561 108.800 0.017 0.000 2.249 415 G HA2 0.227 4.187 3.960 0.000 0.000 0.273 415 G HA3 0.227 4.187 3.960 0.000 0.000 0.273 415 G C 1.506 176.416 174.900 0.017 0.000 1.036 415 G CA 1.145 46.257 45.100 0.019 0.000 0.824 415 G HN 2.484 nan 8.290 nan 0.000 0.504 416 G N -2.759 106.047 108.800 0.011 0.000 2.253 416 G HA2 -0.188 3.772 3.960 0.000 0.000 0.251 416 G HA3 -0.188 3.772 3.960 0.000 0.000 0.251 416 G C 1.966 176.871 174.900 0.008 0.000 0.998 416 G CA 1.877 46.980 45.100 0.005 0.000 0.621 416 G HN 2.058 nan 8.290 nan 0.000 0.524 417 V N -0.881 119.042 119.914 0.016 0.000 2.270 417 V HA 0.283 4.403 4.120 0.000 0.000 0.245 417 V C 3.102 179.210 176.094 0.023 0.000 1.043 417 V CA 2.338 64.650 62.300 0.021 0.000 1.014 417 V CB -1.768 30.071 31.823 0.027 0.000 0.645 417 V HN 1.722 nan 8.190 nan 0.000 0.447 418 A N 1.562 124.395 122.820 0.023 0.000 1.899 418 A HA -0.303 4.017 4.320 0.000 0.000 0.230 418 A C 2.282 179.877 177.584 0.018 0.000 1.593 418 A CA 3.212 55.262 52.037 0.021 0.000 0.728 418 A CB -1.146 17.864 19.000 0.017 0.000 0.848 418 A HN 0.633 nan 8.150 nan 0.000 0.490 419 L N -0.954 120.277 121.223 0.014 0.000 2.005 419 L HA -0.167 4.173 4.340 0.000 0.000 0.207 419 L C 2.619 179.496 176.870 0.013 0.000 1.072 419 L CA 1.651 56.497 54.840 0.011 0.000 0.744 419 L CB -0.771 41.292 42.059 0.007 0.000 0.895 419 L HN 0.447 nan 8.230 nan 0.000 0.433 420 I N -0.325 120.253 120.570 0.013 0.000 2.315 420 I HA -0.304 3.866 4.170 0.000 0.000 0.251 420 I C 2.814 178.945 176.117 0.023 0.000 1.125 420 I CA 0.936 62.245 61.300 0.016 0.000 1.392 420 I CB -0.453 37.557 38.000 0.015 0.000 1.065 420 I HN 0.283 nan 8.210 nan 0.000 0.424 421 R N 1.513 122.030 120.500 0.029 0.000 2.082 421 R HA -0.112 4.228 4.340 0.000 0.000 0.228 421 R C 2.200 178.516 176.300 0.026 0.000 1.140 421 R CA 1.879 58.000 56.100 0.035 0.000 0.920 421 R CB -1.127 29.197 30.300 0.040 0.000 0.828 421 R HN 0.095 nan 8.270 nan 0.000 0.430 422 V N 1.285 121.211 119.914 0.021 0.000 2.218 422 V HA -0.349 3.771 4.120 0.000 0.000 0.251 422 V C 2.276 178.378 176.094 0.013 0.000 1.057 422 V CA 2.622 64.930 62.300 0.015 0.000 1.022 422 V CB -1.262 30.567 31.823 0.010 0.000 0.645 422 V HN 0.630 nan 8.190 nan 0.000 0.451 423 A N 0.214 123.041 122.820 0.011 0.000 2.245 423 A HA -0.189 4.131 4.320 0.000 0.000 0.217 423 A C 2.330 179.921 177.584 0.012 0.000 1.171 423 A CA 2.087 54.129 52.037 0.010 0.000 0.688 423 A CB -0.619 18.385 19.000 0.008 0.000 0.781 423 A HN 0.803 nan 8.150 nan 0.000 0.479 424 S N -1.052 114.657 115.700 0.016 0.000 2.478 424 S HA 0.050 4.520 4.470 0.000 0.000 0.222 424 S C 1.676 176.284 174.600 0.015 0.000 1.008 424 S CA 0.695 58.905 58.200 0.017 0.000 0.928 424 S CB -0.021 63.194 63.200 0.025 0.000 0.781 424 S HN 0.618 nan 8.310 nan 0.000 0.518 425 K N 1.450 121.858 120.400 0.014 0.000 2.021 425 K HA 0.261 4.581 4.320 0.000 0.000 0.205 425 K C 1.290 177.894 176.600 0.008 0.000 1.047 425 K CA 0.800 57.094 56.287 0.011 0.000 0.943 425 K CB -0.466 32.041 32.500 0.011 0.000 0.725 425 K HN 0.299 nan 8.250 nan 0.000 0.439 426 L N 1.762 122.989 121.223 0.007 0.000 2.955 426 L HA -0.057 4.283 4.340 0.000 0.000 0.260 426 L C 1.746 178.619 176.870 0.004 0.000 1.146 426 L CA -0.312 54.531 54.840 0.005 0.000 0.905 426 L CB -0.774 41.287 42.059 0.004 0.000 1.136 426 L HN 0.207 nan 8.230 nan 0.000 0.438 427 A N -0.652 122.171 122.820 0.005 0.000 2.172 427 A HA -0.142 4.178 4.320 0.000 0.000 0.216 427 A C 1.768 179.354 177.584 0.003 0.000 1.154 427 A CA 1.204 53.244 52.037 0.005 0.000 0.701 427 A CB -0.156 18.848 19.000 0.006 0.000 0.789 427 A HN 0.398 nan 8.150 nan 0.000 0.465 428 D N -1.223 119.179 120.400 0.003 0.000 2.392 428 D HA 0.101 4.741 4.640 0.000 0.000 0.206 428 D C 0.385 176.686 176.300 0.001 0.000 1.046 428 D CA -0.235 53.766 54.000 0.002 0.000 0.865 428 D CB 0.018 40.819 40.800 0.002 0.000 0.969 428 D HN 0.351 nan 8.370 nan 0.000 0.509 429 L N 2.263 123.487 121.223 0.002 0.000 2.559 429 L HA -0.010 4.330 4.340 0.000 0.000 0.282 429 L C 0.212 177.083 176.870 0.001 0.000 1.232 429 L CA 0.785 55.626 54.840 0.001 0.000 0.885 429 L CB 0.077 42.137 42.059 0.001 0.000 1.131 429 L HN -0.148 nan 8.230 nan 0.000 0.498 430 R N 3.068 123.568 120.500 0.000 0.000 2.831 430 R HA 0.738 5.078 4.340 0.000 0.000 0.266 430 R C -0.281 176.019 176.300 -0.000 0.000 1.051 430 R CA -0.357 55.743 56.100 -0.000 0.000 0.943 430 R CB 1.413 31.713 30.300 -0.000 0.000 1.228 430 R HN 0.796 nan 8.270 nan 0.000 0.467 431 G N -0.421 108.378 108.800 -0.001 0.000 3.257 431 G HA2 0.234 4.194 3.960 0.000 0.000 0.205 431 G HA3 0.234 4.194 3.960 0.000 0.000 0.205 431 G C -0.019 174.880 174.900 -0.001 0.000 1.234 431 G CA -0.215 44.885 45.100 -0.001 0.000 0.918 431 G HN 0.406 nan 8.290 nan 0.000 0.602 432 Q N -0.401 119.398 119.800 -0.001 0.000 2.250 432 Q HA 0.107 4.447 4.340 0.000 0.000 0.200 432 Q C -0.069 175.930 176.000 -0.002 0.000 0.941 432 Q CA 0.730 56.532 55.803 -0.002 0.000 0.872 432 Q CB 0.123 28.860 28.738 -0.002 0.000 0.965 432 Q HN 0.585 nan 8.270 nan 0.000 0.480 433 N N -1.525 117.174 118.700 -0.002 0.000 2.321 433 N HA 0.402 5.142 4.740 0.000 0.000 0.290 433 N C -0.048 175.461 175.510 -0.001 0.000 1.212 433 N CA -0.024 53.025 53.050 -0.002 0.000 0.767 433 N CB 0.756 39.242 38.487 -0.002 0.000 1.494 433 N HN -0.074 nan 8.380 nan 0.000 0.479 434 A N 0.534 123.354 122.820 -0.001 0.000 1.915 434 A HA -0.261 4.059 4.320 0.000 0.000 0.220 434 A C 1.037 178.620 177.584 -0.001 0.000 1.198 434 A CA 2.098 54.135 52.037 -0.001 0.000 0.647 434 A CB -1.022 17.977 19.000 -0.001 0.000 0.825 434 A HN 0.763 nan 8.150 nan 0.000 0.456 435 D N -1.165 119.234 120.400 -0.001 0.000 2.411 435 D HA -0.070 4.570 4.640 0.000 0.000 0.226 435 D C 1.669 177.968 176.300 -0.001 0.000 0.988 435 D CA 1.033 55.032 54.000 -0.002 0.000 0.938 435 D CB -0.053 40.746 40.800 -0.002 0.000 0.883 435 D HN 0.734 nan 8.370 nan 0.000 0.525 436 Q N -1.026 118.774 119.800 -0.001 0.000 2.404 436 Q HA 0.097 4.437 4.340 0.000 0.000 0.262 436 Q C 1.400 177.400 176.000 -0.001 0.000 0.846 436 Q CA -0.220 55.582 55.803 -0.001 0.000 0.978 436 Q CB 0.538 29.275 28.738 -0.001 0.000 1.156 436 Q HN 0.035 nan 8.270 nan 0.000 0.548 437 N N 0.147 118.847 118.700 -0.000 0.000 2.188 437 N HA -0.116 4.624 4.740 0.000 0.000 0.184 437 N C 1.673 177.183 175.510 0.000 0.000 1.018 437 N CA 1.033 54.083 53.050 -0.000 0.000 0.858 437 N CB 0.049 38.536 38.487 -0.000 0.000 0.989 437 N HN 0.043 nan 8.380 nan 0.000 0.426 438 V N 0.731 120.645 119.914 0.000 0.000 2.453 438 V HA -0.072 4.048 4.120 0.000 0.000 0.247 438 V C 2.316 178.410 176.094 0.001 0.000 1.048 438 V CA 1.735 64.035 62.300 0.000 0.000 1.049 438 V CB -1.011 30.812 31.823 0.000 0.000 0.672 438 V HN 0.317 nan 8.190 nan 0.000 0.457 439 G N -0.460 108.340 108.800 0.000 0.000 2.535 439 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 439 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 439 G C 1.407 176.307 174.900 0.001 0.000 1.122 439 G CA 0.792 45.892 45.100 0.001 0.000 0.769 439 G HN 0.513 nan 8.290 nan 0.000 0.549 440 I N -0.471 120.099 120.570 0.001 0.000 2.522 440 I HA 0.043 4.213 4.170 0.000 0.000 0.240 440 I C 2.415 178.533 176.117 0.001 0.000 1.078 440 I CA 0.230 61.530 61.300 0.001 0.000 1.422 440 I CB -0.129 37.871 38.000 0.001 0.000 1.188 440 I HN -0.156 nan 8.210 nan 0.000 0.442 441 K N 1.018 121.419 120.400 0.001 0.000 2.163 441 K HA -0.192 4.128 4.320 0.000 0.000 0.210 441 K C 2.076 178.677 176.600 0.002 0.000 1.048 441 K CA 1.208 57.496 56.287 0.002 0.000 0.928 441 K CB -1.005 31.496 32.500 0.001 0.000 0.716 441 K HN 0.196 nan 8.250 nan 0.000 0.459 442 V N 1.244 121.159 119.914 0.002 0.000 2.261 442 V HA -0.252 3.868 4.120 0.000 0.000 0.246 442 V C 2.407 178.503 176.094 0.002 0.000 1.047 442 V CA 2.072 64.373 62.300 0.002 0.000 1.015 442 V CB -0.735 31.089 31.823 0.002 0.000 0.642 442 V HN 0.374 nan 8.190 nan 0.000 0.446 443 A N -0.902 121.919 122.820 0.003 0.000 2.070 443 A HA -0.105 4.215 4.320 0.000 0.000 0.220 443 A C 2.129 179.715 177.584 0.003 0.000 1.159 443 A CA 1.575 53.614 52.037 0.003 0.000 0.656 443 A CB -0.372 18.630 19.000 0.002 0.000 0.800 443 A HN 0.545 nan 8.150 nan 0.000 0.453 444 L N -1.681 119.544 121.223 0.003 0.000 2.071 444 L HA 0.003 4.343 4.340 0.000 0.000 0.201 444 L C 2.622 179.493 176.870 0.003 0.000 1.076 444 L CA 1.171 56.013 54.840 0.003 0.000 0.755 444 L CB -0.573 41.488 42.059 0.003 0.000 0.915 444 L HN 0.365 nan 8.230 nan 0.000 0.445 445 R N 0.916 121.418 120.500 0.002 0.000 2.211 445 R HA -0.178 4.162 4.340 0.000 0.000 0.240 445 R C 1.713 178.013 176.300 0.000 0.000 1.144 445 R CA 1.322 57.422 56.100 0.001 0.000 0.992 445 R CB -0.098 30.202 30.300 0.001 0.000 0.869 445 R HN 0.381 nan 8.270 nan 0.000 0.462 446 A N -0.407 122.414 122.820 0.001 0.000 2.307 446 A HA 0.116 4.436 4.320 0.000 0.000 0.218 446 A C 1.485 179.071 177.584 0.002 0.000 1.228 446 A CA 0.030 52.068 52.037 0.002 0.000 0.857 446 A CB 0.060 19.062 19.000 0.003 0.000 0.897 446 A HN 0.320 nan 8.150 nan 0.000 0.495 447 M N -1.419 118.182 119.600 0.002 0.000 2.414 447 M HA 0.122 4.602 4.480 0.000 0.000 0.251 447 M C 1.050 177.350 176.300 0.000 0.000 1.116 447 M CA 0.407 55.709 55.300 0.002 0.000 1.056 447 M CB 0.189 32.791 32.600 0.004 0.000 1.388 447 M HN 0.327 nan 8.290 nan 0.000 0.487 448 E N 1.068 121.267 120.200 -0.002 0.000 2.511 448 E HA 0.046 4.396 4.350 0.000 0.000 0.196 448 E C 1.757 178.350 176.600 -0.012 0.000 1.066 448 E CA 0.188 56.585 56.400 -0.006 0.000 0.871 448 E CB 0.159 29.855 29.700 -0.006 0.000 0.863 448 E HN 0.460 nan 8.360 nan 0.000 0.520 449 A N 2.112 124.927 122.820 -0.009 0.000 1.826 449 A HA -0.058 4.262 4.320 0.000 0.000 0.214 449 A C -0.377 177.198 177.584 -0.015 0.000 1.212 449 A CA 0.754 52.784 52.037 -0.011 0.000 0.605 449 A CB -1.479 17.517 19.000 -0.006 0.000 0.861 449 A HN 0.080 nan 8.150 nan 0.000 0.447 450 P HA -0.217 nan 4.420 nan 0.000 0.219 450 P C 1.673 178.960 177.300 -0.021 0.000 1.158 450 P CA 1.474 64.567 63.100 -0.010 0.000 0.895 450 P CB -0.074 31.624 31.700 -0.003 0.000 0.792 451 L N -0.717 120.491 121.223 -0.025 0.000 1.961 451 L HA -0.102 4.238 4.340 0.000 0.000 0.209 451 L C 2.410 179.239 176.870 -0.067 0.000 1.075 451 L CA 1.776 56.589 54.840 -0.045 0.000 0.749 451 L CB -0.913 41.119 42.059 -0.044 0.000 0.890 451 L HN -0.287 nan 8.230 nan 0.000 0.433 452 R N -1.006 119.458 120.500 -0.061 0.000 2.257 452 R HA -0.311 4.029 4.340 0.000 0.000 0.265 452 R C 2.246 178.508 176.300 -0.063 0.000 1.191 452 R CA 1.934 57.995 56.100 -0.065 0.000 1.010 452 R CB -0.337 29.938 30.300 -0.042 0.000 0.883 452 R HN 0.491 nan 8.270 nan 0.000 0.473 453 Q N 0.504 120.275 119.800 -0.048 0.000 2.036 453 Q HA -0.001 4.339 4.340 0.000 0.000 0.195 453 Q C 1.880 177.852 176.000 -0.047 0.000 0.971 453 Q CA 1.413 57.193 55.803 -0.039 0.000 0.826 453 Q CB -0.037 28.686 28.738 -0.025 0.000 0.896 453 Q HN 0.345 nan 8.270 nan 0.000 0.449 454 I N -0.056 120.487 120.570 -0.046 0.000 2.315 454 I HA -0.231 3.939 4.170 0.000 0.000 0.251 454 I C 1.915 177.991 176.117 -0.069 0.000 1.125 454 I CA 0.800 62.076 61.300 -0.041 0.000 1.392 454 I CB -0.541 37.444 38.000 -0.025 0.000 1.065 454 I HN 0.016 nan 8.210 nan 0.000 0.424 455 V N 0.909 120.748 119.914 -0.127 0.000 2.913 455 V HA -0.202 3.918 4.120 0.000 0.000 0.260 455 V C 2.224 178.248 176.094 -0.117 0.000 1.098 455 V CA 1.309 63.489 62.300 -0.200 0.000 1.121 455 V CB -0.321 31.332 31.823 -0.284 0.000 0.714 455 V HN 0.365 nan 8.190 nan 0.000 0.487 456 L N 0.212 121.389 121.223 -0.076 0.000 2.249 456 L HA 0.168 4.508 4.340 0.000 0.000 0.207 456 L C 1.820 178.670 176.870 -0.032 0.000 1.090 456 L CA 1.363 56.173 54.840 -0.049 0.000 0.802 456 L CB -0.503 41.533 42.059 -0.039 0.000 0.947 456 L HN 0.265 nan 8.230 nan 0.000 0.453 457 N N -1.237 117.446 118.700 -0.028 0.000 2.567 457 N HA -0.058 4.682 4.740 0.000 0.000 0.195 457 N C 0.663 176.167 175.510 -0.009 0.000 1.242 457 N CA 0.716 53.757 53.050 -0.016 0.000 0.884 457 N CB -0.365 38.115 38.487 -0.012 0.000 1.007 457 N HN 0.383 nan 8.380 nan 0.000 0.450 458 C N -1.649 117.643 119.300 -0.014 0.000 3.525 458 C HA 0.395 4.855 4.460 0.000 0.000 0.289 458 C C 1.637 176.626 174.990 -0.002 0.000 1.496 458 C CA -0.335 58.684 59.018 0.000 0.000 1.804 458 C CB -0.414 27.336 27.740 0.017 0.000 2.708 458 C HN 0.474 nan 8.230 nan 0.000 0.642 459 G N 1.778 110.571 108.800 -0.012 0.000 2.180 459 G HA2 -0.213 3.747 3.960 0.000 0.000 0.263 459 G HA3 -0.213 3.747 3.960 0.000 0.000 0.263 459 G C -0.255 174.638 174.900 -0.010 0.000 0.989 459 G CA 0.540 45.635 45.100 -0.009 0.000 0.692 459 G HN 0.570 nan 8.290 nan 0.000 0.526 460 E N 0.977 121.163 120.200 -0.023 0.000 2.156 460 E HA 0.282 4.632 4.350 0.000 0.000 0.279 460 E C 0.436 177.005 176.600 -0.052 0.000 0.965 460 E CA -0.531 55.853 56.400 -0.027 0.000 0.789 460 E CB 0.766 30.448 29.700 -0.030 0.000 1.098 460 E HN 0.580 nan 8.360 nan 0.000 0.397 461 E N 4.274 124.456 120.200 -0.030 0.000 2.757 461 E HA -0.093 4.257 4.350 0.000 0.000 0.238 461 E C -1.557 175.008 176.600 -0.058 0.000 1.057 461 E CA -0.839 55.542 56.400 -0.032 0.000 0.952 461 E CB 0.231 29.925 29.700 -0.010 0.000 0.934 461 E HN 0.209 nan 8.360 nan 0.000 0.518 462 P HA -0.144 nan 4.420 nan 0.000 0.219 462 P C 1.022 178.288 177.300 -0.058 0.000 1.150 462 P CA 0.825 63.871 63.100 -0.091 0.000 0.814 462 P CB 0.305 31.960 31.700 -0.075 0.000 0.787 463 S N -0.302 115.377 115.700 -0.035 0.000 2.390 463 S HA -0.183 4.287 4.470 0.000 0.000 0.234 463 S C 1.926 176.520 174.600 -0.010 0.000 1.063 463 S CA 1.900 60.089 58.200 -0.018 0.000 1.108 463 S CB -1.607 61.587 63.200 -0.010 0.000 0.975 463 S HN -0.003 nan 8.310 nan 0.000 0.442 464 V N 1.228 121.138 119.914 -0.006 0.000 2.278 464 V HA -0.073 4.047 4.120 0.000 0.000 0.238 464 V C 2.355 178.466 176.094 0.030 0.000 1.039 464 V CA 1.216 63.528 62.300 0.019 0.000 1.017 464 V CB -1.001 30.846 31.823 0.040 0.000 0.657 464 V HN 0.361 nan 8.190 nan 0.000 0.462 465 V N 0.752 120.668 119.914 0.003 0.000 2.353 465 V HA -0.398 3.722 4.120 0.000 0.000 0.260 465 V C 2.611 178.710 176.094 0.008 0.000 1.091 465 V CA 2.482 64.773 62.300 -0.014 0.000 1.088 465 V CB -1.340 30.259 31.823 -0.374 0.000 0.672 465 V HN 0.593 nan 8.190 nan 0.000 0.455 466 A N 0.229 123.032 122.820 -0.030 0.000 1.832 466 A HA -0.239 4.081 4.320 0.000 0.000 0.214 466 A C 2.054 179.649 177.584 0.019 0.000 1.204 466 A CA 1.888 53.917 52.037 -0.012 0.000 0.606 466 A CB -0.907 18.078 19.000 -0.025 0.000 0.849 466 A HN 0.610 nan 8.150 nan 0.000 0.445 467 N N -0.542 118.169 118.700 0.017 0.000 2.089 467 N HA -0.195 4.545 4.740 0.000 0.000 0.198 467 N C 1.599 177.130 175.510 0.035 0.000 1.017 467 N CA 2.765 55.829 53.050 0.023 0.000 0.880 467 N CB -0.527 37.971 38.487 0.019 0.000 1.042 467 N HN 0.388 nan 8.380 nan 0.000 0.446 468 T N -0.848 113.732 114.554 0.044 0.000 2.857 468 T HA -0.006 4.344 4.350 0.000 0.000 0.266 468 T C 1.823 176.557 174.700 0.056 0.000 1.048 468 T CA 1.063 63.180 62.100 0.028 0.000 1.139 468 T CB -0.211 68.645 68.868 -0.021 0.000 0.874 468 T HN 0.071 nan 8.240 nan 0.000 0.455 469 V N 1.357 121.311 119.914 0.066 0.000 2.626 469 V HA -0.111 4.009 4.120 0.000 0.000 0.252 469 V C 2.379 178.533 176.094 0.101 0.000 1.067 469 V CA 1.416 63.742 62.300 0.043 0.000 1.081 469 V CB -0.427 31.417 31.823 0.034 0.000 0.686 469 V HN 0.446 nan 8.190 nan 0.000 0.468 470 K N 0.442 120.886 120.400 0.074 0.000 2.062 470 K HA -0.027 4.293 4.320 0.000 0.000 0.205 470 K C 1.979 178.623 176.600 0.074 0.000 1.051 470 K CA 1.184 57.510 56.287 0.065 0.000 0.941 470 K CB -0.542 31.981 32.500 0.039 0.000 0.719 470 K HN 0.527 nan 8.250 nan 0.000 0.440 471 G N 0.710 109.552 108.800 0.070 0.000 2.959 471 G HA2 -0.015 3.945 3.960 0.000 0.000 0.203 471 G HA3 -0.015 3.945 3.960 0.000 0.000 0.203 471 G C 0.408 175.340 174.900 0.054 0.000 1.176 471 G CA 0.615 45.745 45.100 0.051 0.000 0.860 471 G HN 0.369 nan 8.290 nan 0.000 0.507 472 G N -0.459 108.402 108.800 0.102 0.000 3.291 472 G HA2 0.619 4.579 3.960 0.000 0.000 0.173 472 G HA3 0.619 4.579 3.960 0.000 0.000 0.173 472 G C -1.330 173.610 174.900 0.067 0.000 1.099 472 G CA 0.136 45.271 45.100 0.059 0.000 0.794 472 G HN 0.403 nan 8.290 nan 0.000 0.651 473 D N -3.008 117.445 120.400 0.088 0.000 2.807 473 D HA 0.525 5.165 4.640 0.000 0.000 0.279 473 D C 0.414 176.769 176.300 0.092 0.000 1.247 473 D CA 0.695 54.740 54.000 0.075 0.000 0.749 473 D CB 0.384 41.200 40.800 0.027 0.000 1.264 473 D HN 1.967 nan 8.370 nan 0.000 0.421 474 G N 0.222 109.066 108.800 0.074 0.000 2.512 474 G HA2 -0.266 3.694 3.960 0.000 0.000 0.240 474 G HA3 -0.266 3.694 3.960 0.000 0.000 0.240 474 G C -0.201 174.761 174.900 0.103 0.000 1.246 474 G CA 0.046 45.190 45.100 0.074 0.000 0.919 474 G HN 0.790 nan 8.290 nan 0.000 0.577 475 N N 0.061 118.825 118.700 0.106 0.000 2.322 475 N HA 0.201 4.941 4.740 0.000 0.000 0.216 475 N C 0.002 175.609 175.510 0.161 0.000 1.144 475 N CA -0.175 52.939 53.050 0.106 0.000 0.830 475 N CB 0.188 38.721 38.487 0.075 0.000 1.034 475 N HN 0.483 nan 8.380 nan 0.000 0.484 476 Y N 1.379 121.707 120.300 0.047 0.000 2.537 476 Y HA 0.320 4.870 4.550 0.000 0.000 0.339 476 Y C 0.556 176.520 175.900 0.106 0.000 1.066 476 Y CA -0.226 57.914 58.100 0.067 0.000 1.357 476 Y CB 0.062 38.549 38.460 0.045 0.000 1.175 476 Y HN -0.026 nan 8.280 nan 0.000 0.525 477 G N 4.548 113.241 108.800 -0.177 0.000 3.247 477 G HA2 0.300 4.260 3.960 0.000 0.000 0.226 477 G HA3 0.300 4.260 3.960 0.000 0.000 0.226 477 G C -2.228 172.623 174.900 -0.082 0.000 1.220 477 G CA -0.884 44.126 45.100 -0.151 0.000 0.875 477 G HN 0.587 nan 8.290 nan 0.000 0.606 478 Y N 0.990 121.201 120.300 -0.149 0.000 2.338 478 Y HA 0.541 5.091 4.550 0.000 0.000 0.333 478 Y C -0.487 175.284 175.900 -0.214 0.000 0.968 478 Y CA -1.184 56.742 58.100 -0.290 0.000 1.123 478 Y CB 1.699 39.950 38.460 -0.349 0.000 1.165 478 Y HN 0.437 nan 8.280 nan 0.000 0.452 479 N N 4.570 122.989 118.700 -0.467 0.000 2.411 479 N HA 0.181 4.921 4.740 0.000 0.000 0.259 479 N C 0.577 175.894 175.510 -0.322 0.000 1.103 479 N CA 0.774 53.655 53.050 -0.281 0.000 0.954 479 N CB 1.740 40.074 38.487 -0.255 0.000 1.085 479 N HN 0.979 nan 8.380 nan 0.000 0.485 480 A N 4.657 127.493 122.820 0.026 0.000 1.865 480 A HA -0.126 4.194 4.320 0.000 0.000 0.217 480 A C 2.084 179.679 177.584 0.019 0.000 1.191 480 A CA 2.068 54.199 52.037 0.156 0.000 0.623 480 A CB -1.073 17.991 19.000 0.106 0.000 0.826 480 A HN 0.760 nan 8.150 nan 0.000 0.444 481 A N -0.493 122.307 122.820 -0.032 0.000 1.865 481 A HA -0.151 4.169 4.320 0.000 0.000 0.217 481 A C 2.482 180.018 177.584 -0.081 0.000 1.191 481 A CA 2.935 54.946 52.037 -0.044 0.000 0.623 481 A CB -1.510 17.468 19.000 -0.037 0.000 0.826 481 A HN 0.906 nan 8.150 nan 0.000 0.444 482 T N -3.562 110.912 114.554 -0.135 0.000 3.055 482 T HA 0.032 4.382 4.350 0.000 0.000 0.265 482 T C 0.548 175.118 174.700 -0.216 0.000 1.111 482 T CA 1.097 63.106 62.100 -0.151 0.000 1.118 482 T CB -0.384 68.395 68.868 -0.148 0.000 0.909 482 T HN 0.596 nan 8.240 nan 0.000 0.501 483 E N 0.494 120.482 120.200 -0.353 0.000 2.971 483 E HA -0.129 4.221 4.350 0.000 0.000 0.278 483 E C -0.779 175.473 176.600 -0.581 0.000 1.009 483 E CA 0.781 56.912 56.400 -0.448 0.000 0.862 483 E CB -1.137 28.482 29.700 -0.136 0.000 1.436 483 E HN 0.689 nan 8.360 nan 0.000 0.434 484 E N -0.468 119.345 120.200 -0.645 0.000 2.317 484 E HA 0.401 4.751 4.350 0.000 0.000 0.270 484 E C -0.198 176.093 176.600 -0.516 0.000 0.885 484 E CA -0.629 55.507 56.400 -0.440 0.000 0.760 484 E CB 0.987 30.583 29.700 -0.173 0.000 1.227 484 E HN -0.018 nan 8.360 nan 0.000 0.434 485 Y N 0.475 120.657 120.300 -0.197 0.000 2.314 485 Y HA 0.570 5.120 4.550 0.000 0.000 0.359 485 Y C 1.516 177.401 175.900 -0.024 0.000 1.360 485 Y CA 0.793 58.804 58.100 -0.148 0.000 1.697 485 Y CB 0.479 38.892 38.460 -0.079 0.000 1.630 485 Y HN 0.725 nan 8.280 nan 0.000 0.583 486 G N -0.326 108.638 108.800 0.273 0.000 2.302 486 G HA2 -0.126 3.834 3.960 0.000 0.000 0.276 486 G HA3 -0.126 3.834 3.960 0.000 0.000 0.276 486 G C -1.624 173.420 174.900 0.240 0.000 1.316 486 G CA -1.009 44.258 45.100 0.279 0.000 0.988 486 G HN 0.638 nan 8.290 nan 0.000 0.479 487 N N 1.261 120.060 118.700 0.165 0.000 2.405 487 N HA 0.148 4.888 4.740 0.000 0.000 0.260 487 N C 1.892 177.445 175.510 0.073 0.000 1.152 487 N CA -0.438 52.688 53.050 0.127 0.000 0.948 487 N CB 0.595 39.136 38.487 0.091 0.000 1.111 487 N HN 0.433 nan 8.380 nan 0.000 0.485 488 M N 3.394 123.033 119.600 0.064 0.000 2.267 488 M HA -0.159 4.321 4.480 0.000 0.000 0.263 488 M C 1.477 177.794 176.300 0.029 0.000 1.063 488 M CA 0.956 56.277 55.300 0.034 0.000 1.090 488 M CB -0.451 32.168 32.600 0.032 0.000 1.392 488 M HN 0.546 nan 8.290 nan 0.000 0.422 489 I N 0.156 120.748 120.570 0.036 0.000 2.333 489 I HA -0.208 3.962 4.170 0.000 0.000 0.246 489 I C 1.880 178.011 176.117 0.023 0.000 1.106 489 I CA 1.209 62.525 61.300 0.028 0.000 1.411 489 I CB -1.295 36.723 38.000 0.029 0.000 1.082 489 I HN 0.219 nan 8.210 nan 0.000 0.420 490 D N 0.833 121.249 120.400 0.027 0.000 2.117 490 D HA -0.136 4.504 4.640 0.000 0.000 0.197 490 D C 2.178 178.487 176.300 0.015 0.000 0.987 490 D CA 1.095 55.108 54.000 0.021 0.000 0.829 490 D CB -0.143 40.673 40.800 0.026 0.000 0.961 490 D HN 0.291 nan 8.370 nan 0.000 0.460 491 M N -0.290 119.319 119.600 0.014 0.000 2.700 491 M HA 0.049 4.529 4.480 0.000 0.000 0.249 491 M C 1.045 177.344 176.300 -0.001 0.000 1.082 491 M CA 0.735 56.036 55.300 0.002 0.000 1.077 491 M CB -0.032 32.564 32.600 -0.007 0.000 1.477 491 M HN 0.081 nan 8.290 nan 0.000 0.529 492 G N 1.980 110.783 108.800 0.005 0.000 2.160 492 G HA2 -0.254 3.706 3.960 0.000 0.000 0.251 492 G HA3 -0.254 3.706 3.960 0.000 0.000 0.251 492 G C 0.019 174.922 174.900 0.004 0.000 1.008 492 G CA -0.163 44.940 45.100 0.005 0.000 0.724 492 G HN 0.540 nan 8.290 nan 0.000 0.514 493 I N 0.828 121.402 120.570 0.006 0.000 2.388 493 I HA 0.569 4.739 4.170 0.000 0.000 0.281 493 I C 0.146 176.271 176.117 0.013 0.000 1.046 493 I CA -0.827 60.477 61.300 0.007 0.000 1.187 493 I CB 0.585 38.587 38.000 0.003 0.000 1.351 493 I HN 0.261 nan 8.210 nan 0.000 0.472 494 L N 3.698 124.929 121.223 0.013 0.000 2.710 494 L HA 0.705 5.045 4.340 0.000 0.000 0.260 494 L C -1.717 175.162 176.870 0.015 0.000 0.993 494 L CA -0.798 54.051 54.840 0.015 0.000 0.877 494 L CB 1.807 43.876 42.059 0.016 0.000 1.461 494 L HN 0.104 nan 8.230 nan 0.000 0.413 495 D N -0.122 120.288 120.400 0.016 0.000 2.619 495 D HA 0.513 5.153 4.640 0.000 0.000 0.241 495 D C -2.812 173.498 176.300 0.018 0.000 1.087 495 D CA -1.256 52.755 54.000 0.017 0.000 0.851 495 D CB 2.212 43.022 40.800 0.016 0.000 1.474 495 D HN 0.352 nan 8.370 nan 0.000 0.478 496 P HA -0.016 nan 4.420 nan 0.000 0.267 496 P C 0.890 178.200 177.300 0.016 0.000 1.201 496 P CA 0.178 63.290 63.100 0.020 0.000 0.775 496 P CB 0.615 32.331 31.700 0.026 0.000 0.854 497 T N 1.021 115.583 114.554 0.013 0.000 2.812 497 T HA -0.143 4.207 4.350 0.000 0.000 0.264 497 T C 1.639 176.343 174.700 0.006 0.000 1.042 497 T CA 1.086 63.191 62.100 0.008 0.000 1.140 497 T CB -0.381 68.490 68.868 0.006 0.000 0.870 497 T HN 0.479 nan 8.240 nan 0.000 0.445 498 K N 0.909 121.314 120.400 0.008 0.000 2.049 498 K HA -0.234 4.086 4.320 0.000 0.000 0.219 498 K C 2.392 178.997 176.600 0.007 0.000 1.056 498 K CA 2.260 58.551 56.287 0.006 0.000 0.946 498 K CB -0.658 31.852 32.500 0.017 0.000 0.723 498 K HN 0.312 nan 8.250 nan 0.000 0.453 499 V N -0.232 119.694 119.914 0.019 0.000 2.261 499 V HA -0.199 3.921 4.120 0.000 0.000 0.246 499 V C 1.778 177.882 176.094 0.016 0.000 1.047 499 V CA 2.583 64.897 62.300 0.025 0.000 1.015 499 V CB -1.096 30.745 31.823 0.030 0.000 0.642 499 V HN 0.435 nan 8.190 nan 0.000 0.446 500 T N 0.096 114.657 114.554 0.012 0.000 2.946 500 T HA -0.157 4.193 4.350 0.000 0.000 0.271 500 T C 1.789 176.488 174.700 -0.002 0.000 1.104 500 T CA 1.984 64.089 62.100 0.008 0.000 1.114 500 T CB -0.393 68.480 68.868 0.009 0.000 0.867 500 T HN 0.697 nan 8.240 nan 0.000 0.513 501 R N 0.827 121.320 120.500 -0.013 0.000 2.046 501 R HA 0.012 4.352 4.340 0.000 0.000 0.223 501 R C 2.636 178.898 176.300 -0.064 0.000 1.179 501 R CA 1.253 57.331 56.100 -0.036 0.000 0.952 501 R CB -0.494 29.780 30.300 -0.043 0.000 0.843 501 R HN 0.145 nan 8.270 nan 0.000 0.439 502 S N 0.962 116.617 115.700 -0.075 0.000 2.393 502 S HA -0.309 4.161 4.470 0.000 0.000 0.235 502 S C 2.057 176.633 174.600 -0.039 0.000 1.061 502 S CA 1.806 59.927 58.200 -0.131 0.000 1.129 502 S CB -0.651 62.545 63.200 -0.006 0.000 1.011 502 S HN 0.612 nan 8.310 nan 0.000 0.436 503 A N 0.797 123.643 122.820 0.044 0.000 1.917 503 A HA -0.138 4.182 4.320 0.000 0.000 0.219 503 A C 2.144 179.756 177.584 0.047 0.000 1.182 503 A CA 1.860 53.943 52.037 0.075 0.000 0.633 503 A CB -0.686 18.345 19.000 0.051 0.000 0.819 503 A HN 0.444 nan 8.150 nan 0.000 0.448 504 L N -0.521 120.706 121.223 0.006 0.000 2.156 504 L HA -0.114 4.226 4.340 0.000 0.000 0.208 504 L C 2.385 179.246 176.870 -0.014 0.000 1.095 504 L CA 1.977 56.816 54.840 -0.001 0.000 0.770 504 L CB -0.537 41.516 42.059 -0.011 0.000 0.914 504 L HN 0.510 nan 8.230 nan 0.000 0.439 505 Q N -1.701 118.059 119.800 -0.067 0.000 2.008 505 Q HA -0.166 4.174 4.340 0.000 0.000 0.196 505 Q C 2.189 178.173 176.000 -0.027 0.000 0.973 505 Q CA 1.663 57.404 55.803 -0.104 0.000 0.826 505 Q CB -0.467 28.125 28.738 -0.242 0.000 0.894 505 Q HN 0.417 nan 8.270 nan 0.000 0.439 506 Y N 1.030 121.331 120.300 0.003 0.000 2.151 506 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 506 Y C 2.478 178.379 175.900 0.001 0.000 1.166 506 Y CA 0.977 59.078 58.100 0.002 0.000 1.163 506 Y CB -1.021 37.440 38.460 0.002 0.000 0.974 506 Y HN 0.182 nan 8.280 nan 0.000 0.511 507 A N -0.014 122.904 122.820 0.163 0.000 1.883 507 A HA -0.183 4.137 4.320 0.000 0.000 0.217 507 A C 2.540 180.164 177.584 0.066 0.000 1.186 507 A CA 2.243 54.334 52.037 0.090 0.000 0.624 507 A CB -1.301 17.735 19.000 0.059 0.000 0.822 507 A HN 0.416 nan 8.150 nan 0.000 0.444 508 A N -0.730 122.122 122.820 0.054 0.000 1.858 508 A HA -0.129 4.191 4.320 0.000 0.000 0.216 508 A C 2.459 180.070 177.584 0.045 0.000 1.190 508 A CA 2.350 54.409 52.037 0.035 0.000 0.617 508 A CB -1.254 17.756 19.000 0.017 0.000 0.827 508 A HN 0.687 nan 8.150 nan 0.000 0.443 509 S N -0.606 115.136 115.700 0.069 0.000 2.404 509 S HA -0.224 4.246 4.470 0.000 0.000 0.230 509 S C 1.908 176.542 174.600 0.056 0.000 1.046 509 S CA 2.364 60.610 58.200 0.076 0.000 1.135 509 S CB -0.917 62.367 63.200 0.140 0.000 1.056 509 S HN 0.389 nan 8.310 nan 0.000 0.426 510 V N 2.784 122.734 119.914 0.061 0.000 2.215 510 V HA -0.277 3.843 4.120 0.000 0.000 0.249 510 V C 2.927 179.037 176.094 0.026 0.000 1.054 510 V CA 2.398 64.719 62.300 0.036 0.000 1.012 510 V CB -1.686 30.155 31.823 0.030 0.000 0.639 510 V HN 0.742 nan 8.190 nan 0.000 0.448 511 A N 0.187 123.022 122.820 0.026 0.000 1.954 511 A HA -0.289 4.031 4.320 0.000 0.000 0.222 511 A C 2.339 179.931 177.584 0.014 0.000 1.199 511 A CA 2.684 54.732 52.037 0.017 0.000 0.657 511 A CB -1.512 17.499 19.000 0.018 0.000 0.823 511 A HN 0.665 nan 8.150 nan 0.000 0.463 512 G N -0.196 108.614 108.800 0.017 0.000 2.552 512 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 512 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 512 G C 1.514 176.421 174.900 0.010 0.000 1.240 512 G CA 1.144 46.252 45.100 0.013 0.000 0.796 512 G HN 0.494 nan 8.290 nan 0.000 0.568 513 L N -0.181 121.050 121.223 0.013 0.000 2.030 513 L HA -0.271 4.069 4.340 0.000 0.000 0.222 513 L C 3.148 180.020 176.870 0.004 0.000 1.082 513 L CA 1.908 56.753 54.840 0.009 0.000 0.785 513 L CB -0.607 41.459 42.059 0.012 0.000 0.895 513 L HN 0.269 nan 8.230 nan 0.000 0.439 514 M N -0.533 119.070 119.600 0.004 0.000 2.159 514 M HA -0.194 4.286 4.480 0.000 0.000 0.263 514 M C 2.216 178.514 176.300 -0.003 0.000 1.063 514 M CA 1.772 57.070 55.300 -0.002 0.000 1.110 514 M CB -0.351 32.249 32.600 -0.001 0.000 1.374 514 M HN 0.235 nan 8.290 nan 0.000 0.411 515 I N -0.421 120.149 120.570 -0.000 0.000 2.830 515 I HA -0.137 4.033 4.170 0.000 0.000 0.263 515 I C 1.298 177.413 176.117 -0.002 0.000 1.230 515 I CA 0.952 62.252 61.300 -0.001 0.000 1.480 515 I CB -0.565 37.435 38.000 0.001 0.000 1.095 515 I HN 0.323 nan 8.210 nan 0.000 0.455 516 T N -2.551 112.002 114.554 -0.002 0.000 3.268 516 T HA 0.284 4.634 4.350 0.000 0.000 0.258 516 T C 0.198 174.895 174.700 -0.005 0.000 0.966 516 T CA -0.409 61.689 62.100 -0.004 0.000 0.952 516 T CB -0.206 68.661 68.868 -0.002 0.000 1.132 516 T HN -0.103 nan 8.240 nan 0.000 0.536 517 T N 1.421 115.972 114.554 -0.006 0.000 2.829 517 T HA 0.462 4.812 4.350 0.000 0.000 0.280 517 T C 0.272 174.971 174.700 -0.001 0.000 0.999 517 T CA -0.646 61.450 62.100 -0.005 0.000 0.983 517 T CB 2.160 71.021 68.868 -0.011 0.000 0.968 517 T HN 0.084 nan 8.240 nan 0.000 0.446 518 E N 0.320 120.526 120.200 0.009 0.000 2.514 518 E HA 0.187 4.537 4.350 0.000 0.000 0.215 518 E C -0.050 176.622 176.600 0.121 0.000 0.946 518 E CA 0.113 56.530 56.400 0.028 0.000 1.038 518 E CB 0.918 30.606 29.700 -0.020 0.000 1.069 518 E HN 0.548 nan 8.360 nan 0.000 0.503 519 C N 1.070 120.441 119.300 0.118 0.000 2.686 519 C HA 0.675 5.135 4.460 0.000 0.000 0.318 519 C C -1.218 173.797 174.990 0.043 0.000 1.160 519 C CA -0.579 58.577 59.018 0.231 0.000 1.396 519 C CB 0.265 28.215 27.740 0.351 0.000 1.924 519 C HN 0.107 nan 8.230 nan 0.000 0.471 520 M N 5.448 124.995 119.600 -0.088 0.000 2.326 520 M HA 0.558 5.038 4.480 0.000 0.000 0.306 520 M C -1.141 175.098 176.300 -0.103 0.000 1.054 520 M CA -0.625 54.565 55.300 -0.183 0.000 0.922 520 M CB 2.103 34.404 32.600 -0.497 0.000 1.632 520 M HN 0.355 nan 8.290 nan 0.000 0.436 521 V N 1.814 121.744 119.914 0.028 0.000 2.380 521 V HA 0.510 4.630 4.120 0.000 0.000 0.286 521 V C -0.360 175.822 176.094 0.145 0.000 1.015 521 V CA -0.305 62.051 62.300 0.093 0.000 0.834 521 V CB 1.796 33.657 31.823 0.065 0.000 1.009 521 V HN 0.968 nan 8.190 nan 0.000 0.428 522 T N 2.478 117.163 114.554 0.218 0.000 2.887 522 T HA 0.482 4.832 4.350 0.000 0.000 0.292 522 T C -0.513 174.208 174.700 0.035 0.000 1.087 522 T CA -0.480 61.699 62.100 0.132 0.000 1.009 522 T CB 1.774 70.734 68.868 0.154 0.000 1.203 522 T HN 0.635 nan 8.240 nan 0.000 0.518 523 D N 0.953 121.350 120.400 -0.004 0.000 2.354 523 D HA 0.295 4.935 4.640 0.000 0.000 0.238 523 D C -0.252 176.005 176.300 -0.071 0.000 1.250 523 D CA -0.038 53.945 54.000 -0.028 0.000 0.911 523 D CB 0.262 41.046 40.800 -0.028 0.000 1.163 523 D HN 0.185 nan 8.370 nan 0.000 0.456 524 L N 2.208 123.393 121.223 -0.063 0.000 2.350 524 L HA 0.281 4.621 4.340 0.000 0.000 0.275 524 L C -1.765 175.051 176.870 -0.090 0.000 1.099 524 L CA -1.904 52.886 54.840 -0.083 0.000 0.808 524 L CB 0.818 42.844 42.059 -0.055 0.000 1.149 524 L HN 0.311 nan 8.230 nan 0.000 0.442 525 P HA -0.068 nan 4.420 nan 0.000 0.314 525 P C -0.835 176.424 177.300 -0.069 0.000 1.521 525 P CA 0.779 63.818 63.100 -0.101 0.000 0.754 525 P CB -0.224 31.406 31.700 -0.116 0.000 1.692 526 K N 0.000 120.366 120.400 -0.057 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 526 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543