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 2nwc_1_E 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 KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLP 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 0.000 177.583 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 A N 3.077 125.898 122.820 0.003 0.000 2.462 3 A HA 0.612 4.933 4.320 0.000 0.000 0.243 3 A C 0.296 177.883 177.584 0.006 0.000 1.076 3 A CA 0.157 52.200 52.037 0.009 0.000 0.773 3 A CB 0.227 19.235 19.000 0.014 0.000 1.010 3 A HN 0.628 nan 8.150 nan 0.000 0.493 4 K N 1.163 121.572 120.400 0.015 0.000 2.221 4 K HA 0.406 4.726 4.320 0.000 0.000 0.243 4 K C -1.326 175.299 176.600 0.041 0.000 0.968 4 K CA -0.707 55.586 56.287 0.011 0.000 0.846 4 K CB 1.639 34.143 32.500 0.007 0.000 1.141 4 K HN 0.698 nan 8.250 nan 0.000 0.434 5 D N 1.355 121.786 120.400 0.052 0.000 2.349 5 D HA 0.296 4.936 4.640 0.000 0.000 0.232 5 D C -1.182 175.273 176.300 0.258 0.000 1.071 5 D CA -0.519 53.580 54.000 0.164 0.000 0.832 5 D CB 1.038 41.960 40.800 0.203 0.000 1.086 5 D HN 0.055 nan 8.370 nan 0.000 0.504 6 V N 4.416 124.431 119.914 0.169 0.000 2.448 6 V HA 0.467 4.587 4.120 0.000 0.000 0.295 6 V C 0.259 176.262 176.094 -0.152 0.000 1.025 6 V CA -0.766 61.539 62.300 0.007 0.000 0.859 6 V CB 1.736 33.515 31.823 -0.072 0.000 0.988 6 V HN 0.347 nan 8.190 nan 0.000 0.431 7 K N 3.490 123.679 120.400 -0.353 0.000 2.318 7 K HA 0.751 5.071 4.320 0.000 0.000 0.249 7 K C -1.592 174.672 176.600 -0.561 0.000 0.942 7 K CA -0.515 55.505 56.287 -0.445 0.000 0.808 7 K CB 2.482 34.553 32.500 -0.715 0.000 1.189 7 K HN 0.462 nan 8.250 nan 0.000 0.428 8 F N -0.202 119.696 119.950 -0.087 0.000 2.598 8 F HA 0.407 4.934 4.527 0.000 0.000 0.327 8 F C 1.317 177.087 175.800 -0.050 0.000 1.057 8 F CA 0.002 57.974 58.000 -0.046 0.000 0.957 8 F CB 1.524 40.507 39.000 -0.029 0.000 1.278 8 F HN 0.817 nan 8.300 nan 0.000 0.484 9 G N 1.624 110.532 108.800 0.181 0.000 2.660 9 G HA2 -0.470 3.490 3.960 0.000 0.000 0.338 9 G HA3 -0.470 3.490 3.960 0.000 0.000 0.338 9 G C 1.314 176.237 174.900 0.038 0.000 1.336 9 G CA 1.006 46.161 45.100 0.091 0.000 0.990 9 G HN 0.870 nan 8.290 nan 0.000 0.537 10 N N 0.366 119.081 118.700 0.026 0.000 2.061 10 N HA -0.215 4.525 4.740 0.000 0.000 0.193 10 N C 1.872 177.374 175.510 -0.014 0.000 1.030 10 N CA 2.396 55.449 53.050 0.005 0.000 0.856 10 N CB -0.334 38.155 38.487 0.004 0.000 1.023 10 N HN 0.578 nan 8.380 nan 0.000 0.424 11 D N 0.451 120.838 120.400 -0.021 0.000 2.116 11 D HA -0.126 4.514 4.640 0.000 0.000 0.193 11 D C 1.878 178.106 176.300 -0.120 0.000 0.998 11 D CA 1.665 55.625 54.000 -0.065 0.000 0.836 11 D CB -0.436 40.325 40.800 -0.065 0.000 0.951 11 D HN 0.419 nan 8.370 nan 0.000 0.449 12 A N 0.838 123.587 122.820 -0.118 0.000 1.883 12 A HA -0.214 4.106 4.320 0.000 0.000 0.217 12 A C 2.247 179.793 177.584 -0.063 0.000 1.186 12 A CA 2.389 54.340 52.037 -0.144 0.000 0.624 12 A CB -0.684 18.253 19.000 -0.105 0.000 0.822 12 A HN 0.512 nan 8.150 nan 0.000 0.444 13 R N 0.098 120.581 120.500 -0.029 0.000 2.200 13 R HA 0.020 4.360 4.340 0.000 0.000 0.208 13 R C 1.698 177.995 176.300 -0.005 0.000 1.033 13 R CA 1.270 57.367 56.100 -0.006 0.000 1.000 13 R CB -1.000 29.302 30.300 0.004 0.000 0.906 13 R HN 0.462 nan 8.270 nan 0.000 0.462 14 V N -0.561 119.344 119.914 -0.016 0.000 2.427 14 V HA -0.091 4.029 4.120 0.000 0.000 0.248 14 V C 1.960 178.051 176.094 -0.004 0.000 1.051 14 V CA 1.121 63.415 62.300 -0.010 0.000 1.048 14 V CB -0.436 31.378 31.823 -0.015 0.000 0.666 14 V HN 0.079 nan 8.190 nan 0.000 0.456 15 K N -0.057 120.334 120.400 -0.015 0.000 2.032 15 K HA -0.097 4.223 4.320 0.000 0.000 0.209 15 K C 2.182 178.811 176.600 0.049 0.000 1.048 15 K CA 2.240 58.537 56.287 0.017 0.000 0.927 15 K CB -0.535 31.966 32.500 0.002 0.000 0.712 15 K HN 0.546 nan 8.250 nan 0.000 0.441 16 M N 0.522 120.148 119.600 0.043 0.000 2.086 16 M HA -0.188 4.292 4.480 0.000 0.000 0.261 16 M C 2.144 178.463 176.300 0.032 0.000 1.067 16 M CA 1.190 56.519 55.300 0.048 0.000 1.116 16 M CB -0.157 32.467 32.600 0.041 0.000 1.348 16 M HN 0.063 nan 8.290 nan 0.000 0.407 17 L N 0.236 121.472 121.223 0.021 0.000 2.012 17 L HA -0.212 4.128 4.340 0.000 0.000 0.210 17 L C 2.354 179.234 176.870 0.017 0.000 1.073 17 L CA 2.000 56.850 54.840 0.016 0.000 0.748 17 L CB -0.739 41.327 42.059 0.011 0.000 0.891 17 L HN 0.262 nan 8.230 nan 0.000 0.431 18 R N -0.586 119.925 120.500 0.018 0.000 2.105 18 R HA -0.127 4.213 4.340 0.000 0.000 0.239 18 R C 2.186 178.498 176.300 0.021 0.000 1.135 18 R CA 1.551 57.662 56.100 0.018 0.000 0.967 18 R CB -0.866 29.446 30.300 0.020 0.000 0.861 18 R HN 0.555 nan 8.270 nan 0.000 0.442 19 G N -0.169 108.648 108.800 0.028 0.000 2.418 19 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 19 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 19 G C 1.368 176.278 174.900 0.017 0.000 1.158 19 G CA 0.929 46.045 45.100 0.026 0.000 0.771 19 G HN 0.365 nan 8.290 nan 0.000 0.545 20 V N -0.220 119.704 119.914 0.017 0.000 2.667 20 V HA -0.051 4.069 4.120 0.000 0.000 0.252 20 V C 2.187 178.287 176.094 0.009 0.000 1.065 20 V CA 2.032 64.340 62.300 0.012 0.000 1.083 20 V CB -0.507 31.324 31.823 0.013 0.000 0.692 20 V HN 0.169 nan 8.190 nan 0.000 0.468 21 N N 1.152 119.858 118.700 0.010 0.000 2.120 21 N HA -0.102 4.638 4.740 0.000 0.000 0.188 21 N C 1.796 177.310 175.510 0.006 0.000 1.024 21 N CA 1.878 54.933 53.050 0.008 0.000 0.852 21 N CB -0.586 37.906 38.487 0.008 0.000 1.003 21 N HN 0.519 nan 8.380 nan 0.000 0.424 22 V N 1.316 121.234 119.914 0.007 0.000 2.307 22 V HA -0.171 3.949 4.120 0.000 0.000 0.245 22 V C 2.377 178.472 176.094 0.002 0.000 1.045 22 V CA 1.061 63.364 62.300 0.005 0.000 1.024 22 V CB -0.635 31.192 31.823 0.006 0.000 0.651 22 V HN 0.189 nan 8.190 nan 0.000 0.449 23 L N 1.094 122.318 121.223 0.002 0.000 1.970 23 L HA -0.112 4.228 4.340 0.000 0.000 0.212 23 L C 2.480 179.349 176.870 -0.002 0.000 1.071 23 L CA 2.568 57.407 54.840 -0.001 0.000 0.751 23 L CB -1.046 41.012 42.059 -0.002 0.000 0.889 23 L HN 0.208 nan 8.230 nan 0.000 0.432 24 A N -0.808 122.012 122.820 0.001 0.000 1.902 24 A HA -0.229 4.091 4.320 0.000 0.000 0.217 24 A C 1.983 179.567 177.584 -0.000 0.000 1.181 24 A CA 1.943 53.981 52.037 0.001 0.000 0.623 24 A CB -0.984 18.018 19.000 0.004 0.000 0.818 24 A HN 0.583 nan 8.150 nan 0.000 0.443 25 D N -0.013 120.387 120.400 0.000 0.000 2.178 25 D HA -0.011 4.629 4.640 0.000 0.000 0.201 25 D C 2.104 178.403 176.300 -0.002 0.000 0.980 25 D CA 1.366 55.365 54.000 -0.000 0.000 0.842 25 D CB -0.329 40.472 40.800 0.001 0.000 0.948 25 D HN 0.451 nan 8.370 nan 0.000 0.472 26 A N 0.152 122.969 122.820 -0.003 0.000 1.929 26 A HA -0.051 4.269 4.320 0.000 0.000 0.216 26 A C 2.402 179.982 177.584 -0.007 0.000 1.176 26 A CA 0.797 52.831 52.037 -0.006 0.000 0.628 26 A CB -0.352 18.644 19.000 -0.007 0.000 0.816 26 A HN 0.154 nan 8.150 nan 0.000 0.444 27 V N 0.965 120.874 119.914 -0.007 0.000 2.599 27 V HA -0.141 3.979 4.120 0.000 0.000 0.245 27 V C 2.512 178.602 176.094 -0.007 0.000 1.046 27 V CA 1.853 64.148 62.300 -0.009 0.000 1.065 27 V CB -0.339 31.478 31.823 -0.010 0.000 0.703 27 V HN 0.801 nan 8.190 nan 0.000 0.464 28 K N 1.359 121.757 120.400 -0.004 0.000 2.283 28 K HA -0.104 4.216 4.320 0.000 0.000 0.202 28 K C 1.792 178.391 176.600 -0.003 0.000 1.048 28 K CA 1.866 58.152 56.287 -0.002 0.000 0.948 28 K CB -0.568 31.932 32.500 0.000 0.000 0.742 28 K HN 0.493 nan 8.250 nan 0.000 0.458 29 V N 0.108 120.020 119.914 -0.004 0.000 3.141 29 V HA -0.102 4.018 4.120 0.000 0.000 0.265 29 V C 2.118 178.209 176.094 -0.005 0.000 1.126 29 V CA 1.654 63.951 62.300 -0.004 0.000 1.141 29 V CB -1.050 30.770 31.823 -0.005 0.000 0.743 29 V HN 0.518 nan 8.190 nan 0.000 0.492 30 T N -2.417 112.133 114.554 -0.007 0.000 3.100 30 T HA 0.254 4.604 4.350 0.000 0.000 0.253 30 T C 0.521 175.217 174.700 -0.007 0.000 1.118 30 T CA -0.110 61.985 62.100 -0.009 0.000 1.058 30 T CB -0.205 68.656 68.868 -0.012 0.000 0.953 30 T HN 0.330 nan 8.240 nan 0.000 0.515 31 L N 2.537 123.757 121.223 -0.004 0.000 2.367 31 L HA 0.574 4.914 4.340 0.000 0.000 0.275 31 L C 0.931 177.802 176.870 0.001 0.000 1.129 31 L CA 1.462 56.301 54.840 -0.002 0.000 0.839 31 L CB -0.231 41.829 42.059 0.001 0.000 1.133 31 L HN 0.690 nan 8.230 nan 0.000 0.453 32 G N 4.424 113.224 108.800 -0.000 0.000 2.757 32 G HA2 -0.182 3.778 3.960 0.000 0.000 0.638 32 G HA3 -0.182 3.778 3.960 0.000 0.000 0.638 32 G C -1.996 172.901 174.900 -0.005 0.000 1.344 32 G CA -0.389 44.711 45.100 0.001 0.000 0.855 32 G HN 0.514 nan 8.290 nan 0.000 0.537 33 P HA 0.046 nan 4.420 nan 0.000 0.217 33 P C 1.250 178.543 177.300 -0.011 0.000 1.150 33 P CA 1.420 64.511 63.100 -0.016 0.000 0.832 33 P CB 0.084 31.768 31.700 -0.026 0.000 0.787 34 K N 0.176 120.574 120.400 -0.003 0.000 2.684 34 K HA 0.235 4.555 4.320 0.000 0.000 0.215 34 K C 0.770 177.369 176.600 -0.001 0.000 1.073 34 K CA -0.301 55.985 56.287 -0.001 0.000 1.197 34 K CB -0.065 32.438 32.500 0.005 0.000 0.955 34 K HN 0.087 nan 8.250 nan 0.000 0.473 35 G N 1.371 110.169 108.800 -0.004 0.000 2.432 35 G HA2 0.009 3.969 3.960 0.000 0.000 0.239 35 G HA3 0.009 3.969 3.960 0.000 0.000 0.239 35 G C 0.175 175.070 174.900 -0.007 0.000 1.291 35 G CA -0.426 44.671 45.100 -0.005 0.000 0.863 35 G HN 0.175 nan 8.290 nan 0.000 0.560 36 R N 1.108 121.604 120.500 -0.007 0.000 2.546 36 R HA 0.174 4.514 4.340 0.000 0.000 0.266 36 R C 0.076 176.370 176.300 -0.010 0.000 1.086 36 R CA -0.650 55.445 56.100 -0.008 0.000 1.160 36 R CB 0.420 30.716 30.300 -0.007 0.000 1.138 36 R HN 0.633 nan 8.270 nan 0.000 0.567 37 N N -0.758 117.935 118.700 -0.011 0.000 2.529 37 N HA 0.239 4.979 4.740 0.000 0.000 0.278 37 N C -0.887 174.614 175.510 -0.014 0.000 1.146 37 N CA -0.313 52.728 53.050 -0.014 0.000 0.980 37 N CB 1.177 39.655 38.487 -0.015 0.000 1.124 37 N HN 0.106 nan 8.380 nan 0.000 0.458 38 V N 2.133 122.037 119.914 -0.016 0.000 2.495 38 V HA 0.353 4.473 4.120 0.000 0.000 0.298 38 V C -0.310 175.771 176.094 -0.020 0.000 1.031 38 V CA -0.811 61.479 62.300 -0.017 0.000 0.871 38 V CB 1.787 33.600 31.823 -0.016 0.000 0.988 38 V HN 0.321 nan 8.190 nan 0.000 0.432 39 V N 6.393 126.295 119.914 -0.020 0.000 2.370 39 V HA 0.484 4.604 4.120 0.000 0.000 0.279 39 V C -0.225 175.853 176.094 -0.026 0.000 1.029 39 V CA -0.411 61.874 62.300 -0.025 0.000 0.870 39 V CB 1.335 33.143 31.823 -0.025 0.000 0.984 39 V HN 0.619 nan 8.190 nan 0.000 0.451 40 L N 3.789 124.993 121.223 -0.032 0.000 2.313 40 L HA 0.566 4.906 4.340 0.000 0.000 0.283 40 L C -0.437 176.409 176.870 -0.041 0.000 1.013 40 L CA -0.565 54.256 54.840 -0.031 0.000 0.816 40 L CB 1.855 43.897 42.059 -0.028 0.000 1.236 40 L HN 0.487 nan 8.230 nan 0.000 0.419 41 D N 3.445 123.824 120.400 -0.035 0.000 2.264 41 D HA 0.242 4.882 4.640 0.000 0.000 0.250 41 D C -0.227 176.047 176.300 -0.043 0.000 1.113 41 D CA -0.156 53.818 54.000 -0.044 0.000 0.871 41 D CB 1.125 41.910 40.800 -0.026 0.000 1.167 41 D HN 0.312 nan 8.370 nan 0.000 0.447 42 K N 1.277 121.625 120.400 -0.087 0.000 2.520 42 K HA 0.283 4.603 4.320 0.000 0.000 0.256 42 K C 0.921 177.515 176.600 -0.011 0.000 1.033 42 K CA -0.679 55.567 56.287 -0.068 0.000 1.007 42 K CB 0.359 32.678 32.500 -0.302 0.000 1.330 42 K HN 0.205 nan 8.250 nan 0.000 0.507 43 S N 0.262 116.055 115.700 0.155 0.000 2.603 43 S HA 0.063 4.533 4.470 0.000 0.000 0.220 43 S C -0.374 174.347 174.600 0.202 0.000 0.967 43 S CA -0.081 58.232 58.200 0.188 0.000 0.920 43 S CB -0.633 62.739 63.200 0.287 0.000 0.773 43 S HN 0.526 nan 8.310 nan 0.000 0.529 44 F N -1.457 118.492 119.950 -0.003 0.000 3.411 44 F HA 0.438 4.965 4.527 0.000 0.000 0.313 44 F C -0.173 175.626 175.800 -0.003 0.000 0.922 44 F CA -0.346 57.652 58.000 -0.003 0.000 1.495 44 F CB -0.551 38.448 39.000 -0.002 0.000 1.738 44 F HN 0.217 nan 8.300 nan 0.000 0.855 45 G N 2.154 110.901 108.800 -0.089 0.000 2.539 45 G HA2 0.320 4.281 3.960 0.000 0.000 0.256 45 G HA3 0.320 4.281 3.960 0.000 0.000 0.256 45 G C 0.051 174.830 174.900 -0.202 0.000 1.233 45 G CA 0.224 45.224 45.100 -0.167 0.000 0.936 45 G HN 2.335 nan 8.290 nan 0.000 0.571 46 A N 1.206 123.909 122.820 -0.196 0.000 2.340 46 A HA 0.761 5.082 4.320 0.000 0.000 0.268 46 A C -1.452 176.023 177.584 -0.182 0.000 1.100 46 A CA -0.218 51.731 52.037 -0.146 0.000 0.803 46 A CB 0.150 19.089 19.000 -0.101 0.000 1.043 46 A HN 0.700 nan 8.150 nan 0.000 0.488 47 P HA 0.261 nan 4.420 nan 0.000 0.272 47 P C -0.301 176.942 177.300 -0.096 0.000 1.240 47 P CA -0.021 63.013 63.100 -0.110 0.000 0.791 47 P CB 0.398 32.055 31.700 -0.072 0.000 0.978 48 T N 1.889 116.394 114.554 -0.082 0.000 2.771 48 T HA 0.444 4.794 4.350 0.000 0.000 0.291 48 T C 0.305 174.977 174.700 -0.046 0.000 0.954 48 T CA -0.139 61.924 62.100 -0.062 0.000 1.045 48 T CB -0.180 68.655 68.868 -0.055 0.000 0.917 48 T HN 0.165 nan 8.240 nan 0.000 0.484 49 I N 2.932 123.479 120.570 -0.040 0.000 2.339 49 I HA 0.474 4.644 4.170 0.000 0.000 0.290 49 I C 0.511 176.611 176.117 -0.028 0.000 0.994 49 I CA -0.364 60.917 61.300 -0.031 0.000 1.191 49 I CB 1.636 39.619 38.000 -0.029 0.000 1.343 49 I HN 0.489 nan 8.210 nan 0.000 0.458 50 T N 4.483 119.022 114.554 -0.025 0.000 2.900 50 T HA 0.385 4.736 4.350 0.000 0.000 0.303 50 T C -0.025 174.663 174.700 -0.021 0.000 1.142 50 T CA -0.626 61.460 62.100 -0.023 0.000 1.007 50 T CB 1.547 70.400 68.868 -0.025 0.000 1.156 50 T HN 0.632 nan 8.240 nan 0.000 0.490 51 K N 1.487 121.875 120.400 -0.020 0.000 2.455 51 K HA 0.201 4.521 4.320 0.000 0.000 0.206 51 K C -0.434 176.154 176.600 -0.020 0.000 1.027 51 K CA -0.352 55.924 56.287 -0.018 0.000 1.113 51 K CB 0.503 32.993 32.500 -0.017 0.000 0.850 51 K HN 0.378 nan 8.250 nan 0.000 0.503 52 D N 0.539 120.926 120.400 -0.023 0.000 2.380 52 D HA 0.082 4.722 4.640 0.000 0.000 0.230 52 D C 1.047 177.332 176.300 -0.025 0.000 1.154 52 D CA -0.054 53.931 54.000 -0.026 0.000 0.859 52 D CB 1.416 42.198 40.800 -0.029 0.000 1.045 52 D HN 0.279 nan 8.370 nan 0.000 0.495 53 G N 2.632 111.418 108.800 -0.024 0.000 2.462 53 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 53 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 53 G C 1.585 176.469 174.900 -0.027 0.000 1.121 53 G CA 0.445 45.532 45.100 -0.022 0.000 0.758 53 G HN 0.478 nan 8.290 nan 0.000 0.559 54 V N 1.042 120.936 119.914 -0.033 0.000 2.307 54 V HA -0.163 3.957 4.120 0.000 0.000 0.245 54 V C 3.079 179.152 176.094 -0.035 0.000 1.045 54 V CA 2.199 64.476 62.300 -0.038 0.000 1.024 54 V CB -0.484 31.310 31.823 -0.048 0.000 0.651 54 V HN 0.374 nan 8.190 nan 0.000 0.449 55 S N -0.069 115.611 115.700 -0.033 0.000 2.382 55 S HA -0.155 4.315 4.470 0.000 0.000 0.228 55 S C 1.992 176.577 174.600 -0.026 0.000 1.027 55 S CA 1.437 59.619 58.200 -0.030 0.000 0.991 55 S CB -0.201 62.982 63.200 -0.028 0.000 0.823 55 S HN 0.386 nan 8.310 nan 0.000 0.469 56 V N 2.094 121.994 119.914 -0.024 0.000 2.307 56 V HA -0.169 3.951 4.120 0.000 0.000 0.245 56 V C 2.720 178.802 176.094 -0.020 0.000 1.045 56 V CA 1.637 63.924 62.300 -0.021 0.000 1.024 56 V CB -1.305 30.507 31.823 -0.018 0.000 0.651 56 V HN 0.536 nan 8.190 nan 0.000 0.449 57 A N 0.032 122.839 122.820 -0.023 0.000 1.908 57 A HA -0.304 4.016 4.320 0.000 0.000 0.218 57 A C 2.408 179.978 177.584 -0.025 0.000 1.181 57 A CA 2.282 54.305 52.037 -0.023 0.000 0.627 57 A CB -0.663 18.320 19.000 -0.027 0.000 0.818 57 A HN 0.479 nan 8.150 nan 0.000 0.445 58 R N -0.521 119.962 120.500 -0.028 0.000 2.105 58 R HA -0.161 4.179 4.340 0.000 0.000 0.239 58 R C 1.609 177.895 176.300 -0.024 0.000 1.135 58 R CA 1.665 57.747 56.100 -0.030 0.000 0.967 58 R CB -0.143 30.138 30.300 -0.032 0.000 0.861 58 R HN 0.497 nan 8.270 nan 0.000 0.442 59 E N 0.230 120.418 120.200 -0.020 0.000 2.358 59 E HA -0.038 4.312 4.350 0.000 0.000 0.195 59 E C 0.310 176.903 176.600 -0.012 0.000 1.010 59 E CA 0.233 56.624 56.400 -0.014 0.000 0.856 59 E CB 0.163 29.855 29.700 -0.013 0.000 0.795 59 E HN 0.267 nan 8.360 nan 0.000 0.504 60 I N 2.275 122.836 120.570 -0.013 0.000 2.436 60 I HA 0.099 4.269 4.170 0.000 0.000 0.289 60 I C 0.399 176.510 176.117 -0.010 0.000 1.083 60 I CA 0.399 61.692 61.300 -0.011 0.000 1.372 60 I CB -0.087 37.907 38.000 -0.010 0.000 1.408 60 I HN -0.038 nan 8.210 nan 0.000 0.516 61 E N 7.031 127.226 120.200 -0.008 0.000 2.335 61 E HA 0.542 4.892 4.350 0.000 0.000 0.280 61 E C -1.796 174.800 176.600 -0.005 0.000 0.918 61 E CA -0.608 55.786 56.400 -0.009 0.000 0.765 61 E CB 2.221 31.915 29.700 -0.010 0.000 1.218 61 E HN 0.431 nan 8.360 nan 0.000 0.425 62 L N 3.120 124.339 121.223 -0.005 0.000 2.330 62 L HA 0.406 4.746 4.340 0.000 0.000 0.271 62 L C 1.395 178.263 176.870 -0.003 0.000 1.013 62 L CA -0.574 54.266 54.840 -0.000 0.000 0.816 62 L CB 1.728 43.792 42.059 0.007 0.000 1.287 62 L HN 0.735 nan 8.230 nan 0.000 0.435 63 E N 0.571 120.773 120.200 0.003 0.000 2.046 63 E HA -0.162 4.188 4.350 0.000 0.000 0.190 63 E C 0.414 177.016 176.600 0.004 0.000 0.982 63 E CA 0.559 56.960 56.400 0.002 0.000 0.800 63 E CB 0.278 29.982 29.700 0.007 0.000 0.756 63 E HN 0.635 nan 8.360 nan 0.000 0.449 64 D N 0.731 121.144 120.400 0.022 0.000 2.412 64 D HA -0.054 4.586 4.640 0.000 0.000 0.257 64 D C 0.437 176.748 176.300 0.020 0.000 1.217 64 D CA 0.275 54.303 54.000 0.047 0.000 0.897 64 D CB 0.892 41.741 40.800 0.083 0.000 1.132 64 D HN 0.094 nan 8.370 nan 0.000 0.493 65 K N 2.931 123.302 120.400 -0.049 0.000 2.211 65 K HA -0.115 4.205 4.320 0.000 0.000 0.203 65 K C 1.646 178.107 176.600 -0.232 0.000 1.050 65 K CA 0.967 57.144 56.287 -0.182 0.000 0.945 65 K CB 0.114 32.436 32.500 -0.298 0.000 0.732 65 K HN 0.428 nan 8.250 nan 0.000 0.451 66 F N 1.544 121.484 119.950 -0.018 0.000 2.187 66 F HA -0.050 4.477 4.527 0.000 0.000 0.295 66 F C 2.165 177.955 175.800 -0.016 0.000 1.091 66 F CA 0.986 58.972 58.000 -0.022 0.000 1.308 66 F CB -0.250 38.735 39.000 -0.025 0.000 1.030 66 F HN 0.008 nan 8.300 nan 0.000 0.487 67 E N 0.109 120.412 120.200 0.172 0.000 2.077 67 E HA -0.259 4.091 4.350 0.000 0.000 0.193 67 E C 1.821 178.449 176.600 0.047 0.000 0.989 67 E CA 1.367 57.821 56.400 0.090 0.000 0.800 67 E CB -0.365 29.376 29.700 0.068 0.000 0.746 67 E HN 0.303 nan 8.360 nan 0.000 0.452 68 N N 0.722 119.435 118.700 0.022 0.000 2.104 68 N HA -0.171 4.569 4.740 0.000 0.000 0.190 68 N C 1.764 177.270 175.510 -0.008 0.000 1.024 68 N CA 1.320 54.367 53.050 -0.004 0.000 0.853 68 N CB -0.036 38.436 38.487 -0.026 0.000 1.008 68 N HN 0.059 nan 8.380 nan 0.000 0.424 69 M N -0.448 119.144 119.600 -0.013 0.000 2.082 69 M HA -0.108 4.372 4.480 0.000 0.000 0.258 69 M C 2.155 178.463 176.300 0.012 0.000 1.069 69 M CA 1.878 57.173 55.300 -0.009 0.000 1.102 69 M CB -0.765 31.830 32.600 -0.008 0.000 1.336 69 M HN 0.354 nan 8.290 nan 0.000 0.404 70 G N -0.144 108.674 108.800 0.031 0.000 2.553 70 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 70 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 70 G C 1.582 176.491 174.900 0.015 0.000 1.195 70 G CA 1.345 46.462 45.100 0.028 0.000 0.779 70 G HN 0.577 nan 8.290 nan 0.000 0.577 71 A N -0.235 122.592 122.820 0.011 0.000 1.883 71 A HA -0.122 4.199 4.320 0.000 0.000 0.217 71 A C 2.425 180.007 177.584 -0.003 0.000 1.186 71 A CA 2.236 54.275 52.037 0.003 0.000 0.624 71 A CB -0.456 18.545 19.000 0.001 0.000 0.822 71 A HN 0.348 nan 8.150 nan 0.000 0.444 72 Q N -0.809 118.987 119.800 -0.007 0.000 2.170 72 Q HA -0.092 4.248 4.340 0.000 0.000 0.203 72 Q C 2.118 178.112 176.000 -0.011 0.000 0.976 72 Q CA 1.406 57.201 55.803 -0.013 0.000 0.858 72 Q CB -0.531 28.197 28.738 -0.018 0.000 0.907 72 Q HN 0.780 nan 8.270 nan 0.000 0.433 73 M N -0.297 119.301 119.600 -0.003 0.000 2.067 73 M HA -0.149 4.331 4.480 0.000 0.000 0.260 73 M C 2.241 178.543 176.300 0.003 0.000 1.069 73 M CA 1.525 56.827 55.300 0.003 0.000 1.117 73 M CB -0.285 32.321 32.600 0.011 0.000 1.334 73 M HN 0.175 nan 8.290 nan 0.000 0.407 74 V N -0.519 119.398 119.914 0.004 0.000 2.591 74 V HA -0.176 3.944 4.120 0.000 0.000 0.249 74 V C 1.948 178.035 176.094 -0.011 0.000 1.053 74 V CA 1.621 63.924 62.300 0.005 0.000 1.068 74 V CB -0.458 31.371 31.823 0.011 0.000 0.689 74 V HN 0.404 nan 8.190 nan 0.000 0.462 75 K N -0.228 120.161 120.400 -0.017 0.000 2.044 75 K HA -0.203 4.117 4.320 0.000 0.000 0.210 75 K C 2.349 178.922 176.600 -0.046 0.000 1.049 75 K CA 2.121 58.390 56.287 -0.030 0.000 0.927 75 K CB -0.218 32.266 32.500 -0.027 0.000 0.713 75 K HN 0.528 nan 8.250 nan 0.000 0.443 76 E N 0.293 120.468 120.200 -0.041 0.000 2.051 76 E HA -0.164 4.186 4.350 0.000 0.000 0.192 76 E C 2.074 178.623 176.600 -0.086 0.000 0.991 76 E CA 1.227 57.594 56.400 -0.054 0.000 0.799 76 E CB 0.027 29.707 29.700 -0.033 0.000 0.748 76 E HN 0.075 nan 8.360 nan 0.000 0.449 77 V N 1.145 121.023 119.914 -0.061 0.000 2.379 77 V HA -0.188 3.932 4.120 0.000 0.000 0.245 77 V C 2.449 178.435 176.094 -0.181 0.000 1.044 77 V CA 1.560 63.814 62.300 -0.076 0.000 1.036 77 V CB -0.754 31.100 31.823 0.051 0.000 0.664 77 V HN 0.244 nan 8.190 nan 0.000 0.453 78 A N 0.885 123.648 122.820 -0.095 0.000 1.940 78 A HA -0.236 4.084 4.320 0.000 0.000 0.219 78 A C 2.561 180.052 177.584 -0.155 0.000 1.176 78 A CA 2.355 54.335 52.037 -0.094 0.000 0.631 78 A CB -0.803 18.172 19.000 -0.042 0.000 0.814 78 A HN 0.682 nan 8.150 nan 0.000 0.446 79 S N -0.259 115.350 115.700 -0.152 0.000 2.423 79 S HA -0.154 4.316 4.470 0.000 0.000 0.231 79 S C 1.775 176.249 174.600 -0.210 0.000 1.014 79 S CA 1.458 59.571 58.200 -0.144 0.000 0.965 79 S CB -0.359 62.777 63.200 -0.106 0.000 0.785 79 S HN 0.606 nan 8.310 nan 0.000 0.495 80 K N 1.266 121.449 120.400 -0.361 0.000 2.148 80 K HA 0.108 4.428 4.320 0.000 0.000 0.204 80 K C 2.506 178.790 176.600 -0.526 0.000 1.050 80 K CA 1.017 56.990 56.287 -0.523 0.000 0.942 80 K CB -0.497 31.472 32.500 -0.884 0.000 0.724 80 K HN 0.520 nan 8.250 nan 0.000 0.446 81 A N 1.732 124.257 122.820 -0.491 0.000 1.877 81 A HA -0.240 4.080 4.320 0.000 0.000 0.216 81 A C 1.903 179.455 177.584 -0.052 0.000 1.186 81 A CA 1.981 53.944 52.037 -0.122 0.000 0.620 81 A CB -0.708 18.292 19.000 -0.001 0.000 0.822 81 A HN 0.281 nan 8.150 nan 0.000 0.443 82 N N -0.002 118.648 118.700 -0.082 0.000 2.166 82 N HA -0.135 4.605 4.740 0.000 0.000 0.186 82 N C 1.191 176.679 175.510 -0.036 0.000 1.019 82 N CA 1.563 54.580 53.050 -0.056 0.000 0.856 82 N CB -0.162 38.281 38.487 -0.074 0.000 0.993 82 N HN 0.437 nan 8.380 nan 0.000 0.426 83 D N -0.252 120.114 120.400 -0.057 0.000 2.117 83 D HA -0.090 4.550 4.640 0.000 0.000 0.197 83 D C 1.720 178.034 176.300 0.024 0.000 0.987 83 D CA 1.139 55.125 54.000 -0.023 0.000 0.829 83 D CB -0.347 40.416 40.800 -0.062 0.000 0.961 83 D HN 0.358 nan 8.370 nan 0.000 0.460 84 A N 0.469 123.304 122.820 0.026 0.000 1.929 84 A HA 0.196 4.516 4.320 0.000 0.000 0.216 84 A C 2.064 179.697 177.584 0.082 0.000 1.176 84 A CA 1.868 53.949 52.037 0.073 0.000 0.628 84 A CB -0.057 19.028 19.000 0.142 0.000 0.816 84 A HN 0.243 nan 8.150 nan 0.000 0.444 85 A N -3.248 119.620 122.820 0.081 0.000 2.390 85 A HA 0.472 4.792 4.320 0.000 0.000 0.225 85 A C 1.655 179.300 177.584 0.103 0.000 1.232 85 A CA 1.019 53.106 52.037 0.084 0.000 0.964 85 A CB -0.089 18.954 19.000 0.071 0.000 1.064 85 A HN 1.838 nan 8.150 nan 0.000 0.525 86 G N -0.845 108.011 108.800 0.094 0.000 2.176 86 G HA2 -0.164 3.796 3.960 0.000 0.000 0.253 86 G HA3 -0.164 3.796 3.960 0.000 0.000 0.253 86 G C -0.156 174.711 174.900 -0.055 0.000 0.979 86 G CA 0.622 45.730 45.100 0.013 0.000 0.641 86 G HN 0.912 nan 8.290 nan 0.000 0.530 87 D N -2.790 117.601 120.400 -0.016 0.000 2.710 87 D HA 0.588 5.228 4.640 0.000 0.000 0.276 87 D C 0.803 177.101 176.300 -0.003 0.000 1.267 87 D CA 1.384 55.372 54.000 -0.019 0.000 0.772 87 D CB 0.457 41.252 40.800 -0.008 0.000 1.299 87 D HN 1.387 nan 8.370 nan 0.000 0.421 88 G N -0.169 108.628 108.800 -0.005 0.000 2.192 88 G HA2 -0.243 3.717 3.960 0.000 0.000 0.193 88 G HA3 -0.243 3.717 3.960 0.000 0.000 0.193 88 G C 1.088 175.989 174.900 0.002 0.000 0.999 88 G CA 0.718 45.823 45.100 0.009 0.000 0.659 88 G HN 0.549 nan 8.290 nan 0.000 0.503 89 T N 1.184 115.727 114.554 -0.019 0.000 2.674 89 T HA -0.101 4.249 4.350 0.000 0.000 0.265 89 T C 2.592 177.283 174.700 -0.016 0.000 1.039 89 T CA 2.494 64.577 62.100 -0.029 0.000 1.150 89 T CB -0.441 68.399 68.868 -0.046 0.000 0.864 89 T HN 0.445 nan 8.240 nan 0.000 0.427 90 T N 1.750 116.296 114.554 -0.014 0.000 2.720 90 T HA -0.124 4.226 4.350 0.000 0.000 0.268 90 T C 2.258 176.959 174.700 0.001 0.000 1.037 90 T CA 1.735 63.830 62.100 -0.008 0.000 1.144 90 T CB -0.750 68.112 68.868 -0.010 0.000 0.864 90 T HN 0.416 nan 8.240 nan 0.000 0.444 91 T N 2.147 116.704 114.554 0.006 0.000 2.708 91 T HA -0.053 4.297 4.350 0.000 0.000 0.266 91 T C 2.438 177.151 174.700 0.022 0.000 1.037 91 T CA 1.216 63.325 62.100 0.014 0.000 1.146 91 T CB -0.667 68.212 68.868 0.018 0.000 0.865 91 T HN 0.442 nan 8.240 nan 0.000 0.435 92 A N 1.389 124.225 122.820 0.028 0.000 1.940 92 A HA -0.171 4.150 4.320 0.000 0.000 0.219 92 A C 2.547 180.149 177.584 0.030 0.000 1.176 92 A CA 2.217 54.279 52.037 0.042 0.000 0.631 92 A CB -1.294 17.738 19.000 0.053 0.000 0.814 92 A HN 0.506 nan 8.150 nan 0.000 0.446 93 T N -0.428 114.135 114.554 0.015 0.000 2.737 93 T HA -0.112 4.238 4.350 0.000 0.000 0.265 93 T C 1.997 176.704 174.700 0.012 0.000 1.038 93 T CA 1.840 63.946 62.100 0.010 0.000 1.144 93 T CB -0.687 68.181 68.868 0.000 0.000 0.866 93 T HN 0.693 nan 8.240 nan 0.000 0.434 94 V N 0.421 120.342 119.914 0.011 0.000 2.667 94 V HA 0.035 4.155 4.120 0.000 0.000 0.252 94 V C 2.163 178.265 176.094 0.014 0.000 1.065 94 V CA 1.244 63.550 62.300 0.010 0.000 1.083 94 V CB -0.961 30.867 31.823 0.008 0.000 0.692 94 V HN 0.435 nan 8.190 nan 0.000 0.468 95 L N 0.695 121.929 121.223 0.018 0.000 2.027 95 L HA -0.020 4.320 4.340 0.000 0.000 0.206 95 L C 3.080 179.962 176.870 0.021 0.000 1.074 95 L CA 1.796 56.648 54.840 0.021 0.000 0.745 95 L CB -0.919 41.156 42.059 0.027 0.000 0.898 95 L HN 0.434 nan 8.230 nan 0.000 0.433 96 A N -0.550 122.285 122.820 0.025 0.000 1.883 96 A HA -0.318 4.002 4.320 0.000 0.000 0.217 96 A C 2.251 179.846 177.584 0.019 0.000 1.186 96 A CA 2.068 54.120 52.037 0.025 0.000 0.624 96 A CB -0.702 18.315 19.000 0.028 0.000 0.822 96 A HN 0.521 nan 8.150 nan 0.000 0.444 97 Q N -0.611 119.198 119.800 0.015 0.000 2.096 97 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 97 Q C 2.175 178.182 176.000 0.011 0.000 0.982 97 Q CA 1.842 57.652 55.803 0.012 0.000 0.850 97 Q CB -0.349 28.395 28.738 0.010 0.000 0.901 97 Q HN 0.616 nan 8.270 nan 0.000 0.422 98 A N 0.527 123.354 122.820 0.011 0.000 1.930 98 A HA -0.121 4.200 4.320 0.000 0.000 0.217 98 A C 1.961 179.551 177.584 0.010 0.000 1.175 98 A CA 1.215 53.258 52.037 0.010 0.000 0.627 98 A CB -0.525 18.481 19.000 0.010 0.000 0.815 98 A HN 0.477 nan 8.150 nan 0.000 0.443 99 I N -0.531 120.047 120.570 0.012 0.000 2.202 99 I HA -0.213 3.957 4.170 0.000 0.000 0.242 99 I C 2.276 178.400 176.117 0.012 0.000 1.091 99 I CA 1.168 62.475 61.300 0.012 0.000 1.368 99 I CB -0.357 37.652 38.000 0.014 0.000 1.058 99 I HN 0.267 nan 8.210 nan 0.000 0.410 100 I N 0.511 121.089 120.570 0.013 0.000 2.179 100 I HA -0.268 3.902 4.170 0.000 0.000 0.242 100 I C 2.596 178.719 176.117 0.011 0.000 1.088 100 I CA 1.595 62.903 61.300 0.013 0.000 1.357 100 I CB -0.627 37.382 38.000 0.015 0.000 1.051 100 I HN 0.219 nan 8.210 nan 0.000 0.409 101 T N 0.225 114.785 114.554 0.010 0.000 2.665 101 T HA -0.189 4.161 4.350 0.000 0.000 0.268 101 T C 1.818 176.522 174.700 0.007 0.000 1.035 101 T CA 1.416 63.521 62.100 0.008 0.000 1.151 101 T CB -0.207 68.665 68.868 0.007 0.000 0.862 101 T HN 0.290 nan 8.240 nan 0.000 0.438 102 E N 0.603 120.808 120.200 0.007 0.000 2.107 102 E HA 0.035 4.385 4.350 0.000 0.000 0.191 102 E C 2.608 179.212 176.600 0.006 0.000 0.982 102 E CA 0.969 57.373 56.400 0.006 0.000 0.809 102 E CB -0.922 28.782 29.700 0.006 0.000 0.756 102 E HN 0.558 nan 8.360 nan 0.000 0.459 103 G N 1.560 110.364 108.800 0.008 0.000 2.446 103 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 103 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 103 G C 1.722 176.627 174.900 0.008 0.000 1.168 103 G CA 0.694 45.799 45.100 0.008 0.000 0.771 103 G HN 0.187 nan 8.290 nan 0.000 0.551 104 L N -0.137 121.091 121.223 0.008 0.000 2.093 104 L HA -0.011 4.329 4.340 0.000 0.000 0.208 104 L C 2.935 179.809 176.870 0.006 0.000 1.085 104 L CA 0.912 55.756 54.840 0.007 0.000 0.755 104 L CB -0.365 41.699 42.059 0.007 0.000 0.904 104 L HN 0.150 nan 8.230 nan 0.000 0.435 105 K N 0.428 120.831 120.400 0.005 0.000 2.074 105 K HA -0.200 4.121 4.320 0.000 0.000 0.209 105 K C 2.201 178.803 176.600 0.004 0.000 1.048 105 K CA 1.633 57.923 56.287 0.004 0.000 0.926 105 K CB -0.202 32.300 32.500 0.004 0.000 0.713 105 K HN 0.312 nan 8.250 nan 0.000 0.444 106 A N 0.830 123.653 122.820 0.005 0.000 1.929 106 A HA -0.083 4.237 4.320 0.000 0.000 0.216 106 A C 2.359 179.946 177.584 0.005 0.000 1.176 106 A CA 1.108 53.148 52.037 0.004 0.000 0.628 106 A CB -0.443 18.560 19.000 0.005 0.000 0.816 106 A HN 0.066 nan 8.150 nan 0.000 0.444 107 V N -0.018 119.899 119.914 0.006 0.000 2.295 107 V HA -0.247 3.873 4.120 0.000 0.000 0.246 107 V C 3.037 179.135 176.094 0.006 0.000 1.049 107 V CA 1.916 64.220 62.300 0.007 0.000 1.024 107 V CB -1.193 30.635 31.823 0.009 0.000 0.648 107 V HN 0.590 nan 8.190 nan 0.000 0.447 108 A N -0.151 122.672 122.820 0.005 0.000 2.070 108 A HA -0.064 4.256 4.320 0.000 0.000 0.220 108 A C 2.271 179.856 177.584 0.003 0.000 1.159 108 A CA 1.828 53.867 52.037 0.004 0.000 0.656 108 A CB -0.557 18.445 19.000 0.003 0.000 0.800 108 A HN 0.594 nan 8.150 nan 0.000 0.453 109 A N -2.030 120.792 122.820 0.003 0.000 2.167 109 A HA 0.394 4.715 4.320 0.000 0.000 0.214 109 A C 1.784 179.370 177.584 0.002 0.000 1.151 109 A CA 1.361 53.399 52.037 0.002 0.000 0.735 109 A CB -0.626 18.375 19.000 0.002 0.000 0.802 109 A HN 1.826 nan 8.150 nan 0.000 0.467 110 G N -2.020 106.782 108.800 0.003 0.000 2.154 110 G HA2 -0.177 3.783 3.960 0.000 0.000 0.186 110 G HA3 -0.177 3.783 3.960 0.000 0.000 0.186 110 G C 0.094 174.996 174.900 0.003 0.000 1.000 110 G CA 0.057 45.159 45.100 0.003 0.000 0.664 110 G HN 0.330 nan 8.290 nan 0.000 0.513 111 M N 0.954 120.557 119.600 0.004 0.000 2.250 111 M HA 0.257 4.737 4.480 0.000 0.000 0.344 111 M C 0.669 176.972 176.300 0.005 0.000 1.150 111 M CA -0.532 54.771 55.300 0.004 0.000 1.147 111 M CB 0.602 33.204 32.600 0.004 0.000 1.498 111 M HN 0.166 nan 8.290 nan 0.000 0.461 112 N N 3.242 121.945 118.700 0.005 0.000 2.452 112 N HA 0.064 4.804 4.740 0.000 0.000 0.266 112 N C -2.051 173.463 175.510 0.008 0.000 1.209 112 N CA -1.078 51.975 53.050 0.007 0.000 0.929 112 N CB 1.112 39.602 38.487 0.006 0.000 1.063 112 N HN 0.311 nan 8.380 nan 0.000 0.472 113 P HA -0.095 nan 4.420 nan 0.000 0.218 113 P C 1.580 178.886 177.300 0.010 0.000 1.149 113 P CA 1.133 64.239 63.100 0.011 0.000 0.817 113 P CB 0.245 31.953 31.700 0.014 0.000 0.785 114 M N -0.836 118.770 119.600 0.009 0.000 2.175 114 M HA -0.099 4.382 4.480 0.000 0.000 0.264 114 M C 1.419 177.723 176.300 0.006 0.000 1.063 114 M CA 1.573 56.877 55.300 0.008 0.000 1.119 114 M CB -1.589 31.017 32.600 0.008 0.000 1.377 114 M HN -0.043 nan 8.290 nan 0.000 0.415 115 D N 0.462 120.866 120.400 0.006 0.000 2.149 115 D HA -0.025 4.615 4.640 0.000 0.000 0.201 115 D C 2.300 178.603 176.300 0.004 0.000 0.972 115 D CA 0.851 54.854 54.000 0.004 0.000 0.835 115 D CB -0.096 40.706 40.800 0.004 0.000 0.966 115 D HN 0.298 nan 8.370 nan 0.000 0.476 116 L N 0.674 121.900 121.223 0.005 0.000 2.046 116 L HA -0.172 4.168 4.340 0.000 0.000 0.208 116 L C 2.510 179.383 176.870 0.005 0.000 1.077 116 L CA 1.168 56.012 54.840 0.005 0.000 0.747 116 L CB -0.286 41.777 42.059 0.006 0.000 0.896 116 L HN -0.034 nan 8.230 nan 0.000 0.432 117 K N 0.148 120.551 120.400 0.006 0.000 2.026 117 K HA -0.227 4.093 4.320 0.000 0.000 0.208 117 K C 2.351 178.952 176.600 0.002 0.000 1.048 117 K CA 1.414 57.704 56.287 0.005 0.000 0.929 117 K CB -0.012 32.492 32.500 0.006 0.000 0.713 117 K HN 0.083 nan 8.250 nan 0.000 0.439 118 R N -0.410 120.091 120.500 0.002 0.000 2.096 118 R HA -0.093 4.247 4.340 0.000 0.000 0.235 118 R C 2.277 178.577 176.300 -0.000 0.000 1.127 118 R CA 1.552 57.652 56.100 0.000 0.000 0.968 118 R CB -0.410 29.891 30.300 0.001 0.000 0.861 118 R HN 0.385 nan 8.270 nan 0.000 0.440 119 G N 0.681 109.482 108.800 0.001 0.000 2.421 119 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 119 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 119 G C 1.394 176.294 174.900 0.001 0.000 1.171 119 G CA 0.835 45.936 45.100 0.001 0.000 0.775 119 G HN 0.232 nan 8.290 nan 0.000 0.543 120 I N 1.110 121.681 120.570 0.001 0.000 2.163 120 I HA -0.162 4.008 4.170 0.000 0.000 0.243 120 I C 2.369 178.485 176.117 -0.002 0.000 1.085 120 I CA 1.379 62.680 61.300 0.001 0.000 1.347 120 I CB -0.196 37.806 38.000 0.003 0.000 1.044 120 I HN 0.041 nan 8.210 nan 0.000 0.408 121 D N 0.743 121.141 120.400 -0.004 0.000 2.123 121 D HA -0.228 4.412 4.640 0.000 0.000 0.196 121 D C 2.081 178.375 176.300 -0.009 0.000 0.992 121 D CA 1.275 55.270 54.000 -0.009 0.000 0.833 121 D CB -0.264 40.530 40.800 -0.009 0.000 0.954 121 D HN 0.289 nan 8.370 nan 0.000 0.455 122 K N 0.563 120.960 120.400 -0.006 0.000 2.057 122 K HA -0.091 4.229 4.320 0.000 0.000 0.207 122 K C 2.022 178.619 176.600 -0.004 0.000 1.049 122 K CA 1.266 57.551 56.287 -0.005 0.000 0.931 122 K CB -0.048 32.450 32.500 -0.003 0.000 0.714 122 K HN 0.028 nan 8.250 nan 0.000 0.440 123 A N 0.471 123.290 122.820 -0.002 0.000 1.933 123 A HA -0.103 4.217 4.320 0.000 0.000 0.218 123 A C 2.190 179.772 177.584 -0.002 0.000 1.175 123 A CA 1.543 53.579 52.037 -0.001 0.000 0.628 123 A CB -0.478 18.522 19.000 0.001 0.000 0.814 123 A HN 0.183 nan 8.150 nan 0.000 0.444 124 V N -0.346 119.565 119.914 -0.006 0.000 2.323 124 V HA -0.191 3.929 4.120 0.000 0.000 0.244 124 V C 2.744 178.830 176.094 -0.013 0.000 1.041 124 V CA 2.362 64.656 62.300 -0.010 0.000 1.025 124 V CB -1.224 30.590 31.823 -0.016 0.000 0.656 124 V HN 0.615 nan 8.190 nan 0.000 0.451 125 T N 0.843 115.389 114.554 -0.014 0.000 2.665 125 T HA -0.246 4.104 4.350 0.000 0.000 0.268 125 T C 2.043 176.738 174.700 -0.009 0.000 1.035 125 T CA 1.822 63.913 62.100 -0.014 0.000 1.151 125 T CB -0.517 68.343 68.868 -0.013 0.000 0.862 125 T HN 0.562 nan 8.240 nan 0.000 0.438 126 A N 1.357 124.173 122.820 -0.005 0.000 1.933 126 A HA 0.209 4.529 4.320 0.000 0.000 0.218 126 A C 2.657 180.242 177.584 0.000 0.000 1.175 126 A CA 1.767 53.803 52.037 -0.002 0.000 0.628 126 A CB -1.062 17.938 19.000 -0.000 0.000 0.814 126 A HN 0.527 nan 8.150 nan 0.000 0.444 127 A N -0.557 122.263 122.820 0.000 0.000 1.898 127 A HA 0.020 4.340 4.320 0.000 0.000 0.216 127 A C 2.202 179.787 177.584 0.002 0.000 1.181 127 A CA 1.677 53.716 52.037 0.003 0.000 0.620 127 A CB -0.922 18.080 19.000 0.004 0.000 0.819 127 A HN 0.377 nan 8.150 nan 0.000 0.442 128 V N -0.029 119.883 119.914 -0.003 0.000 2.392 128 V HA -0.242 3.878 4.120 0.000 0.000 0.249 128 V C 2.591 178.684 176.094 -0.001 0.000 1.059 128 V CA 2.421 64.718 62.300 -0.005 0.000 1.051 128 V CB -0.706 31.108 31.823 -0.015 0.000 0.658 128 V HN 0.603 nan 8.190 nan 0.000 0.455 129 E N 0.148 120.348 120.200 -0.001 0.000 2.077 129 E HA -0.209 4.141 4.350 0.000 0.000 0.193 129 E C 2.145 178.748 176.600 0.005 0.000 0.989 129 E CA 1.205 57.605 56.400 0.001 0.000 0.800 129 E CB -0.203 29.497 29.700 0.000 0.000 0.746 129 E HN 0.557 nan 8.360 nan 0.000 0.452 130 E N -0.704 119.500 120.200 0.006 0.000 2.208 130 E HA -0.075 4.275 4.350 0.000 0.000 0.193 130 E C 1.581 178.189 176.600 0.013 0.000 0.988 130 E CA 0.286 56.692 56.400 0.010 0.000 0.828 130 E CB -0.131 29.575 29.700 0.011 0.000 0.763 130 E HN 0.149 nan 8.360 nan 0.000 0.478 131 L N 0.651 121.880 121.223 0.011 0.000 2.156 131 L HA -0.053 4.287 4.340 0.000 0.000 0.208 131 L C 1.650 178.528 176.870 0.013 0.000 1.095 131 L CA 1.659 56.508 54.840 0.014 0.000 0.770 131 L CB -0.226 41.840 42.059 0.012 0.000 0.914 131 L HN 0.013 nan 8.230 nan 0.000 0.439 132 K N -1.077 119.329 120.400 0.010 0.000 2.148 132 K HA -0.028 4.293 4.320 0.000 0.000 0.204 132 K C 2.020 178.627 176.600 0.011 0.000 1.050 132 K CA 1.104 57.397 56.287 0.010 0.000 0.942 132 K CB -0.205 32.299 32.500 0.007 0.000 0.724 132 K HN 0.322 nan 8.250 nan 0.000 0.446 133 A N 1.452 124.279 122.820 0.011 0.000 1.969 133 A HA -0.075 4.245 4.320 0.000 0.000 0.218 133 A C 2.011 179.604 177.584 0.016 0.000 1.169 133 A CA 0.886 52.931 52.037 0.012 0.000 0.635 133 A CB -0.376 18.631 19.000 0.012 0.000 0.810 133 A HN 0.201 nan 8.150 nan 0.000 0.445 134 L N -0.511 120.723 121.223 0.018 0.000 2.240 134 L HA 0.019 4.359 4.340 0.000 0.000 0.211 134 L C 1.232 178.115 176.870 0.022 0.000 1.106 134 L CA 0.445 55.298 54.840 0.023 0.000 0.793 134 L CB -0.243 41.832 42.059 0.026 0.000 0.927 134 L HN 0.387 nan 8.230 nan 0.000 0.446 135 S N -0.305 115.406 115.700 0.019 0.000 2.552 135 S HA 0.099 4.569 4.470 0.000 0.000 0.289 135 S C -0.206 174.404 174.600 0.017 0.000 1.304 135 S CA -0.388 57.822 58.200 0.017 0.000 1.063 135 S CB 0.666 63.875 63.200 0.015 0.000 0.848 135 S HN 0.045 nan 8.310 nan 0.000 0.499 136 V N 8.438 128.362 119.914 0.016 0.000 2.370 136 V HA 0.395 4.515 4.120 0.000 0.000 0.283 136 V C -2.077 174.025 176.094 0.013 0.000 1.023 136 V CA -1.825 60.484 62.300 0.015 0.000 0.857 136 V CB 1.312 33.145 31.823 0.016 0.000 0.985 136 V HN 0.753 nan 8.190 nan 0.000 0.443 137 P HA 0.225 nan 4.420 nan 0.000 0.272 137 P C -0.641 176.664 177.300 0.009 0.000 1.230 137 P CA -0.418 62.687 63.100 0.010 0.000 0.788 137 P CB 0.498 32.203 31.700 0.009 0.000 0.949 138 C N 2.062 121.367 119.300 0.008 0.000 2.566 138 C HA 0.232 4.693 4.460 0.000 0.000 0.300 138 C C 1.755 176.748 174.990 0.005 0.000 1.147 138 C CA 0.162 59.184 59.018 0.007 0.000 1.644 138 C CB -1.316 26.428 27.740 0.007 0.000 1.691 138 C HN 0.574 nan 8.230 nan 0.000 0.440 139 S N 1.783 117.486 115.700 0.005 0.000 2.326 139 S HA -0.053 4.417 4.470 0.000 0.000 0.211 139 S C 0.695 175.296 174.600 0.003 0.000 1.031 139 S CA 0.897 59.099 58.200 0.004 0.000 0.985 139 S CB -0.242 62.960 63.200 0.004 0.000 0.961 139 S HN 0.902 nan 8.310 nan 0.000 0.436 140 D N 1.158 121.560 120.400 0.003 0.000 2.384 140 D HA 0.223 4.863 4.640 0.000 0.000 0.244 140 D C 0.951 177.252 176.300 0.002 0.000 1.251 140 D CA 0.151 54.152 54.000 0.002 0.000 0.961 140 D CB 0.273 41.074 40.800 0.002 0.000 1.116 140 D HN 0.245 nan 8.370 nan 0.000 0.484 141 S N -1.395 114.306 115.700 0.001 0.000 2.562 141 S HA -0.114 4.357 4.470 0.000 0.000 0.221 141 S C 1.484 176.084 174.600 0.001 0.000 0.975 141 S CA 0.247 58.447 58.200 0.000 0.000 0.918 141 S CB -0.358 62.842 63.200 -0.000 0.000 0.772 141 S HN 0.519 nan 8.310 nan 0.000 0.531 142 K N 1.459 121.860 120.400 0.001 0.000 2.031 142 K HA 0.075 4.395 4.320 0.000 0.000 0.205 142 K C 2.299 178.900 176.600 0.002 0.000 1.049 142 K CA 1.099 57.387 56.287 0.001 0.000 0.939 142 K CB -0.581 31.921 32.500 0.002 0.000 0.717 142 K HN 0.439 nan 8.250 nan 0.000 0.438 143 A N 1.477 124.299 122.820 0.003 0.000 1.898 143 A HA -0.116 4.204 4.320 0.000 0.000 0.216 143 A C 2.081 179.667 177.584 0.003 0.000 1.181 143 A CA 1.251 53.290 52.037 0.003 0.000 0.620 143 A CB -0.539 18.464 19.000 0.004 0.000 0.819 143 A HN 0.325 nan 8.150 nan 0.000 0.442 144 I N -0.122 120.449 120.570 0.003 0.000 2.163 144 I HA -0.339 3.831 4.170 0.000 0.000 0.243 144 I C 2.980 179.098 176.117 0.002 0.000 1.085 144 I CA 1.206 62.508 61.300 0.002 0.000 1.347 144 I CB -0.327 37.673 38.000 0.001 0.000 1.044 144 I HN 0.372 nan 8.210 nan 0.000 0.408 145 A N 0.861 123.682 122.820 0.002 0.000 1.877 145 A HA -0.261 4.060 4.320 0.000 0.000 0.216 145 A C 2.302 179.887 177.584 0.001 0.000 1.186 145 A CA 1.903 53.941 52.037 0.001 0.000 0.620 145 A CB -0.774 18.226 19.000 0.001 0.000 0.822 145 A HN 0.657 nan 8.150 nan 0.000 0.443 146 Q N -0.642 119.159 119.800 0.001 0.000 2.297 146 Q HA -0.014 4.326 4.340 0.000 0.000 0.204 146 Q C 1.674 177.674 176.000 0.001 0.000 0.962 146 Q CA 1.535 57.338 55.803 0.001 0.000 0.879 146 Q CB -0.452 28.287 28.738 0.000 0.000 0.947 146 Q HN 0.354 nan 8.270 nan 0.000 0.462 147 V N 1.623 121.539 119.914 0.003 0.000 2.453 147 V HA -0.103 4.017 4.120 0.000 0.000 0.247 147 V C 2.418 178.516 176.094 0.006 0.000 1.048 147 V CA 1.820 64.122 62.300 0.005 0.000 1.049 147 V CB -0.845 30.982 31.823 0.007 0.000 0.672 147 V HN 0.600 nan 8.190 nan 0.000 0.457 148 G N -0.158 108.646 108.800 0.006 0.000 2.418 148 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 148 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 148 G C 1.689 176.592 174.900 0.005 0.000 1.158 148 G CA 1.540 46.644 45.100 0.007 0.000 0.771 148 G HN 0.459 nan 8.290 nan 0.000 0.545 149 T N 1.423 115.978 114.554 0.002 0.000 2.684 149 T HA -0.103 4.247 4.350 0.000 0.000 0.267 149 T C 2.375 177.073 174.700 -0.002 0.000 1.036 149 T CA 1.166 63.265 62.100 -0.001 0.000 1.148 149 T CB -0.185 68.682 68.868 -0.002 0.000 0.863 149 T HN 0.238 nan 8.240 nan 0.000 0.436 150 I N 1.262 121.831 120.570 -0.003 0.000 2.226 150 I HA -0.158 4.012 4.170 0.000 0.000 0.245 150 I C 2.484 178.598 176.117 -0.004 0.000 1.100 150 I CA 1.046 62.343 61.300 -0.006 0.000 1.374 150 I CB -0.271 37.725 38.000 -0.006 0.000 1.057 150 I HN 0.173 nan 8.210 nan 0.000 0.413 151 S N 0.481 116.181 115.700 0.001 0.000 2.507 151 S HA 0.041 4.511 4.470 0.000 0.000 0.235 151 S C 1.433 176.034 174.600 0.001 0.000 0.988 151 S CA 0.903 59.105 58.200 0.003 0.000 0.944 151 S CB -0.102 63.106 63.200 0.012 0.000 0.762 151 S HN 0.497 nan 8.310 nan 0.000 0.526 152 A N 1.246 124.066 122.820 0.000 0.000 2.713 152 A HA 0.480 4.800 4.320 0.000 0.000 0.296 152 A C 0.222 177.803 177.584 -0.005 0.000 1.255 152 A CA -0.744 51.292 52.037 -0.001 0.000 0.955 152 A CB -0.662 18.340 19.000 0.002 0.000 1.149 152 A HN 0.431 nan 8.150 nan 0.000 0.538 153 N N 0.236 118.931 118.700 -0.008 0.000 2.727 153 N HA -0.192 4.548 4.740 0.000 0.000 0.251 153 N C 0.327 175.831 175.510 -0.011 0.000 1.040 153 N CA 0.500 53.543 53.050 -0.011 0.000 0.712 153 N CB -1.469 37.011 38.487 -0.012 0.000 0.912 153 N HN 0.463 nan 8.380 nan 0.000 0.545 154 S N -2.210 113.484 115.700 -0.010 0.000 3.476 154 S HA -0.232 4.238 4.470 0.000 0.000 0.309 154 S C -0.098 174.498 174.600 -0.007 0.000 1.222 154 S CA 1.052 59.246 58.200 -0.010 0.000 0.922 154 S CB -0.681 62.512 63.200 -0.013 0.000 1.023 154 S HN 0.723 nan 8.310 nan 0.000 0.591 155 D N 1.440 121.836 120.400 -0.006 0.000 2.365 155 D HA 0.260 4.900 4.640 0.000 0.000 0.237 155 D C 1.076 177.374 176.300 -0.003 0.000 1.190 155 D CA -0.200 53.797 54.000 -0.004 0.000 0.867 155 D CB 0.509 41.307 40.800 -0.003 0.000 1.050 155 D HN 0.453 nan 8.370 nan 0.000 0.491 156 E N 1.328 121.527 120.200 -0.003 0.000 2.268 156 E HA -0.104 4.246 4.350 0.000 0.000 0.195 156 E C 1.367 177.966 176.600 -0.001 0.000 0.995 156 E CA 0.843 57.242 56.400 -0.002 0.000 0.836 156 E CB 0.297 29.995 29.700 -0.003 0.000 0.763 156 E HN 0.502 nan 8.360 nan 0.000 0.491 157 T N 0.844 115.397 114.554 -0.001 0.000 2.708 157 T HA -0.131 4.219 4.350 0.000 0.000 0.266 157 T C 2.156 176.856 174.700 0.000 0.000 1.037 157 T CA 1.127 63.227 62.100 -0.001 0.000 1.146 157 T CB -0.236 68.631 68.868 -0.001 0.000 0.865 157 T HN 0.002 nan 8.240 nan 0.000 0.435 158 V N 1.597 121.511 119.914 0.001 0.000 2.343 158 V HA -0.100 4.020 4.120 0.000 0.000 0.247 158 V C 2.886 178.982 176.094 0.003 0.000 1.051 158 V CA 1.869 64.171 62.300 0.003 0.000 1.036 158 V CB -1.516 30.309 31.823 0.004 0.000 0.654 158 V HN 0.602 nan 8.190 nan 0.000 0.451 159 G N 1.290 110.091 108.800 0.002 0.000 2.459 159 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 159 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 159 G C 1.513 176.413 174.900 0.001 0.000 1.183 159 G CA 1.295 46.395 45.100 0.001 0.000 0.776 159 G HN 0.675 nan 8.290 nan 0.000 0.552 160 K N 0.051 120.451 120.400 0.000 0.000 2.365 160 K HA 0.321 4.641 4.320 0.000 0.000 0.197 160 K C 2.246 178.846 176.600 -0.000 0.000 1.042 160 K CA 0.251 56.538 56.287 -0.000 0.000 0.987 160 K CB -0.204 32.295 32.500 -0.001 0.000 0.779 160 K HN 0.331 nan 8.250 nan 0.000 0.484 161 L N 1.116 122.339 121.223 -0.000 0.000 1.994 161 L HA -0.124 4.216 4.340 0.000 0.000 0.208 161 L C 2.408 179.278 176.870 -0.001 0.000 1.071 161 L CA 1.338 56.178 54.840 -0.000 0.000 0.745 161 L CB -0.236 41.824 42.059 0.001 0.000 0.892 161 L HN 0.210 nan 8.230 nan 0.000 0.431 162 I N -0.591 119.979 120.570 -0.000 0.000 2.226 162 I HA -0.285 3.885 4.170 0.000 0.000 0.245 162 I C 2.751 178.867 176.117 -0.003 0.000 1.100 162 I CA 1.117 62.416 61.300 -0.001 0.000 1.374 162 I CB -0.479 37.522 38.000 0.001 0.000 1.057 162 I HN 0.217 nan 8.210 nan 0.000 0.413 163 A N 0.491 123.310 122.820 -0.001 0.000 1.908 163 A HA -0.256 4.064 4.320 0.000 0.000 0.218 163 A C 2.213 179.796 177.584 -0.002 0.000 1.181 163 A CA 1.943 53.979 52.037 -0.002 0.000 0.627 163 A CB -0.617 18.382 19.000 -0.001 0.000 0.818 163 A HN 0.457 nan 8.150 nan 0.000 0.445 164 E N -0.521 119.678 120.200 -0.002 0.000 2.107 164 E HA -0.017 4.333 4.350 0.000 0.000 0.191 164 E C 2.309 178.907 176.600 -0.004 0.000 0.982 164 E CA 0.767 57.165 56.400 -0.003 0.000 0.809 164 E CB -0.247 29.452 29.700 -0.002 0.000 0.756 164 E HN 0.627 nan 8.360 nan 0.000 0.459 165 A N 1.130 123.948 122.820 -0.004 0.000 1.877 165 A HA -0.184 4.136 4.320 0.000 0.000 0.216 165 A C 2.160 179.740 177.584 -0.007 0.000 1.186 165 A CA 1.297 53.330 52.037 -0.006 0.000 0.620 165 A CB -0.397 18.598 19.000 -0.007 0.000 0.822 165 A HN 0.140 nan 8.150 nan 0.000 0.443 166 M N -0.988 118.608 119.600 -0.007 0.000 2.229 166 M HA -0.148 4.332 4.480 0.000 0.000 0.264 166 M C 1.764 178.060 176.300 -0.006 0.000 1.063 166 M CA 1.837 57.133 55.300 -0.008 0.000 1.114 166 M CB -0.619 31.977 32.600 -0.007 0.000 1.387 166 M HN 0.493 nan 8.290 nan 0.000 0.420 167 D N 0.617 121.014 120.400 -0.004 0.000 2.178 167 D HA -0.129 4.511 4.640 0.000 0.000 0.202 167 D C 2.057 178.354 176.300 -0.004 0.000 0.974 167 D CA 1.101 55.099 54.000 -0.003 0.000 0.841 167 D CB 0.262 41.060 40.800 -0.003 0.000 0.953 167 D HN 0.030 nan 8.370 nan 0.000 0.478 168 K N -0.286 120.111 120.400 -0.004 0.000 2.076 168 K HA -0.013 4.307 4.320 0.000 0.000 0.204 168 K C 1.773 178.371 176.600 -0.005 0.000 1.051 168 K CA 1.120 57.404 56.287 -0.004 0.000 0.949 168 K CB 0.133 32.630 32.500 -0.004 0.000 0.726 168 K HN 0.281 nan 8.250 nan 0.000 0.443 169 V N -3.332 116.579 119.914 -0.006 0.000 3.477 169 V HA 0.405 4.525 4.120 0.000 0.000 0.297 169 V C 0.513 176.603 176.094 -0.006 0.000 1.433 169 V CA 0.110 62.406 62.300 -0.006 0.000 1.052 169 V CB -0.112 31.706 31.823 -0.007 0.000 0.895 169 V HN 0.322 nan 8.190 nan 0.000 0.438 170 G N 1.186 109.982 108.800 -0.006 0.000 2.746 170 G HA2 -0.184 3.776 3.960 0.000 0.000 0.685 170 G HA3 -0.184 3.776 3.960 0.000 0.000 0.685 170 G C 0.021 174.917 174.900 -0.007 0.000 1.350 170 G CA 0.039 45.136 45.100 -0.006 0.000 0.837 170 G HN 0.291 nan 8.290 nan 0.000 0.564 171 K N -0.063 120.333 120.400 -0.006 0.000 2.365 171 K HA 0.014 4.334 4.320 0.000 0.000 0.199 171 K C 1.674 178.268 176.600 -0.010 0.000 1.045 171 K CA 1.541 57.823 56.287 -0.007 0.000 0.962 171 K CB 0.138 32.635 32.500 -0.004 0.000 0.759 171 K HN 0.598 nan 8.250 nan 0.000 0.469 172 E N 0.117 120.312 120.200 -0.009 0.000 2.548 172 E HA 0.076 4.427 4.350 0.000 0.000 0.206 172 E C 0.506 177.099 176.600 -0.011 0.000 1.005 172 E CA -0.491 55.903 56.400 -0.010 0.000 0.951 172 E CB 0.989 30.686 29.700 -0.006 0.000 1.035 172 E HN 0.211 nan 8.360 nan 0.000 0.470 173 G N 0.666 109.459 108.800 -0.012 0.000 2.684 173 G HA2 0.194 4.154 3.960 0.000 0.000 0.255 173 G HA3 0.194 4.154 3.960 0.000 0.000 0.255 173 G C -0.013 174.876 174.900 -0.018 0.000 1.219 173 G CA -0.458 44.635 45.100 -0.012 0.000 0.901 173 G HN 0.006 nan 8.290 nan 0.000 0.548 174 V N 0.993 120.897 119.914 -0.016 0.000 2.364 174 V HA 0.304 4.424 4.120 0.000 0.000 0.272 174 V C 0.135 176.214 176.094 -0.025 0.000 1.036 174 V CA -0.143 62.142 62.300 -0.024 0.000 0.880 174 V CB 0.715 32.527 31.823 -0.018 0.000 0.991 174 V HN 0.437 nan 8.190 nan 0.000 0.460 175 I N 4.330 124.879 120.570 -0.035 0.000 2.355 175 I HA 0.409 4.579 4.170 0.000 0.000 0.288 175 I C 0.226 176.322 176.117 -0.035 0.000 0.999 175 I CA 0.047 61.328 61.300 -0.031 0.000 1.163 175 I CB 1.933 39.915 38.000 -0.030 0.000 1.316 175 I HN 0.530 nan 8.210 nan 0.000 0.454 176 T N 5.522 120.062 114.554 -0.023 0.000 2.912 176 T HA 0.651 5.001 4.350 0.000 0.000 0.288 176 T C -1.230 173.465 174.700 -0.009 0.000 1.030 176 T CA -0.499 61.590 62.100 -0.018 0.000 1.020 176 T CB 1.938 70.796 68.868 -0.016 0.000 1.056 176 T HN 0.332 nan 8.240 nan 0.000 0.480 177 V N 4.366 124.279 119.914 -0.002 0.000 2.638 177 V HA 0.835 4.956 4.120 0.000 0.000 0.306 177 V C -1.077 175.022 176.094 0.007 0.000 1.052 177 V CA -0.485 61.817 62.300 0.004 0.000 0.885 177 V CB 1.606 33.435 31.823 0.010 0.000 0.999 177 V HN 1.068 nan 8.190 nan 0.000 0.424 178 E N 3.258 123.461 120.200 0.005 0.000 2.456 178 E HA 0.508 4.858 4.350 0.000 0.000 0.276 178 E C -1.516 175.087 176.600 0.005 0.000 0.981 178 E CA -1.079 55.324 56.400 0.006 0.000 0.814 178 E CB 1.393 31.095 29.700 0.003 0.000 1.382 178 E HN 0.499 nan 8.360 nan 0.000 0.459 179 D N 0.585 120.988 120.400 0.005 0.000 2.525 179 D HA 0.212 4.853 4.640 0.000 0.000 0.235 179 D C 0.262 176.564 176.300 0.002 0.000 1.137 179 D CA 0.871 54.874 54.000 0.004 0.000 0.868 179 D CB 0.766 41.569 40.800 0.004 0.000 1.180 179 D HN 0.566 nan 8.370 nan 0.000 0.465 180 G N -0.002 108.799 108.800 0.002 0.000 2.588 180 G HA2 0.381 4.341 3.960 0.000 0.000 0.281 180 G HA3 0.381 4.341 3.960 0.000 0.000 0.281 180 G C 0.732 175.633 174.900 0.001 0.000 1.236 180 G CA -0.161 44.940 45.100 0.001 0.000 0.969 180 G HN 0.497 nan 8.290 nan 0.000 0.504 181 T N -3.698 110.856 114.554 0.000 0.000 3.040 181 T HA 0.549 4.899 4.350 0.000 0.000 0.266 181 T C 0.844 175.544 174.700 0.000 0.000 1.005 181 T CA 0.666 62.766 62.100 0.000 0.000 0.906 181 T CB 0.517 69.385 68.868 -0.001 0.000 1.082 181 T HN 1.262 nan 8.240 nan 0.000 0.531 182 G N 0.514 109.314 108.800 0.000 0.000 2.588 182 G HA2 0.439 4.399 3.960 0.000 0.000 0.281 182 G HA3 0.439 4.399 3.960 0.000 0.000 0.281 182 G C -0.224 174.676 174.900 -0.000 0.000 1.223 182 G CA -0.097 45.003 45.100 -0.000 0.000 0.871 182 G HN 0.059 nan 8.290 nan 0.000 0.492 183 L N -0.022 121.201 121.223 -0.000 0.000 2.179 183 L HA 0.300 4.640 4.340 0.000 0.000 0.208 183 L C 0.799 177.668 176.870 -0.000 0.000 1.096 183 L CA 1.418 56.258 54.840 -0.000 0.000 0.779 183 L CB -0.489 41.570 42.059 -0.001 0.000 0.922 183 L HN 0.540 nan 8.230 nan 0.000 0.443 184 Q N 0.892 120.691 119.800 -0.001 0.000 2.230 184 Q HA 0.163 4.503 4.340 0.000 0.000 0.253 184 Q C -0.746 175.254 176.000 -0.001 0.000 0.919 184 Q CA -0.809 54.994 55.803 -0.001 0.000 0.908 184 Q CB 1.456 30.194 28.738 -0.001 0.000 1.245 184 Q HN 0.206 nan 8.270 nan 0.000 0.437 185 D N 2.121 122.520 120.400 -0.001 0.000 2.382 185 D HA 0.083 4.723 4.640 0.000 0.000 0.240 185 D C -0.432 175.867 176.300 -0.001 0.000 1.146 185 D CA 0.517 54.517 54.000 -0.000 0.000 0.897 185 D CB 0.836 41.635 40.800 -0.000 0.000 1.197 185 D HN 0.396 nan 8.370 nan 0.000 0.432 186 E N -0.150 120.050 120.200 -0.001 0.000 2.317 186 E HA 0.539 4.889 4.350 0.000 0.000 0.270 186 E C -1.143 175.456 176.600 -0.002 0.000 0.885 186 E CA -0.918 55.481 56.400 -0.002 0.000 0.760 186 E CB 2.513 32.212 29.700 -0.002 0.000 1.227 186 E HN 0.075 nan 8.360 nan 0.000 0.434 187 L N 2.468 123.690 121.223 -0.002 0.000 2.441 187 L HA 0.478 4.818 4.340 0.000 0.000 0.270 187 L C -1.889 174.979 176.870 -0.003 0.000 0.973 187 L CA -0.167 54.671 54.840 -0.003 0.000 0.842 187 L CB 1.453 43.510 42.059 -0.003 0.000 1.239 187 L HN 0.427 nan 8.230 nan 0.000 0.406 188 D N 4.216 124.613 120.400 -0.004 0.000 2.879 188 D HA 0.424 5.064 4.640 0.000 0.000 0.236 188 D C -1.002 175.295 176.300 -0.005 0.000 1.171 188 D CA -0.263 53.734 54.000 -0.004 0.000 0.868 188 D CB 3.063 43.861 40.800 -0.004 0.000 1.598 188 D HN 0.249 nan 8.370 nan 0.000 0.497 189 V N 1.982 121.894 119.914 -0.004 0.000 2.383 189 V HA 0.375 4.495 4.120 0.000 0.000 0.275 189 V C 0.508 176.599 176.094 -0.004 0.000 1.036 189 V CA -0.527 61.771 62.300 -0.004 0.000 0.889 189 V CB 1.178 32.998 31.823 -0.004 0.000 0.985 189 V HN 0.411 nan 8.190 nan 0.000 0.459 190 V N 1.728 121.640 119.914 -0.004 0.000 3.074 190 V HA 0.668 4.788 4.120 0.000 0.000 0.314 190 V C -0.219 175.874 176.094 -0.001 0.000 1.117 190 V CA -1.130 61.168 62.300 -0.004 0.000 1.014 190 V CB 2.104 33.924 31.823 -0.005 0.000 1.057 190 V HN 0.679 nan 8.190 nan 0.000 0.438 191 E N 1.815 122.014 120.200 -0.001 0.000 2.406 191 E HA 0.503 4.853 4.350 0.000 0.000 0.258 191 E C 0.293 176.898 176.600 0.007 0.000 1.043 191 E CA 0.901 57.303 56.400 0.003 0.000 0.929 191 E CB 0.659 30.359 29.700 0.001 0.000 0.969 191 E HN 1.179 nan 8.360 nan 0.000 0.462 192 G N 1.583 110.391 108.800 0.013 0.000 2.600 192 G HA2 0.627 4.587 3.960 0.000 0.000 0.293 192 G HA3 0.627 4.587 3.960 0.000 0.000 0.293 192 G C -1.168 173.753 174.900 0.035 0.000 1.408 192 G CA -0.678 44.435 45.100 0.022 0.000 0.782 192 G HN 0.377 nan 8.290 nan 0.000 0.482 193 M N -0.170 119.461 119.600 0.052 0.000 2.603 193 M HA 0.527 5.007 4.480 0.000 0.000 0.275 193 M C -2.002 174.345 176.300 0.078 0.000 1.226 193 M CA -0.664 54.687 55.300 0.084 0.000 0.870 193 M CB 2.831 35.512 32.600 0.136 0.000 1.716 193 M HN 0.716 nan 8.290 nan 0.000 0.482 194 Q N 2.945 122.798 119.800 0.088 0.000 2.289 194 Q HA 0.663 5.003 4.340 0.000 0.000 0.270 194 Q C -2.200 173.862 176.000 0.103 0.000 1.038 194 Q CA -0.636 55.167 55.803 0.000 0.000 0.812 194 Q CB 2.091 30.803 28.738 -0.044 0.000 1.300 194 Q HN 0.577 nan 8.270 nan 0.000 0.427 195 F N 0.045 119.999 119.950 0.007 0.000 2.620 195 F HA 0.562 5.089 4.527 0.000 0.000 0.320 195 F C -0.411 175.393 175.800 0.007 0.000 1.069 195 F CA -1.188 56.817 58.000 0.009 0.000 0.953 195 F CB 1.067 40.076 39.000 0.014 0.000 1.322 195 F HN 0.327 nan 8.300 nan 0.000 0.479 196 D N 1.732 122.259 120.400 0.211 0.000 3.008 196 D HA 0.127 4.768 4.640 0.000 0.000 0.242 196 D C -0.225 176.144 176.300 0.115 0.000 1.222 196 D CA 0.286 54.341 54.000 0.093 0.000 0.883 196 D CB -0.295 40.554 40.800 0.082 0.000 1.110 196 D HN 0.280 nan 8.370 nan 0.000 0.455 197 R N 0.289 120.871 120.500 0.137 0.000 2.476 197 R HA 0.570 4.910 4.340 0.000 0.000 0.305 197 R C 0.490 176.779 176.300 -0.017 0.000 0.965 197 R CA -0.625 55.561 56.100 0.143 0.000 0.867 197 R CB 2.220 32.759 30.300 0.399 0.000 1.176 197 R HN 0.083 nan 8.270 nan 0.000 0.447 198 G N 1.410 110.162 108.800 -0.081 0.000 2.557 198 G HA2 0.373 4.333 3.960 0.000 0.000 0.302 198 G HA3 0.373 4.333 3.960 0.000 0.000 0.302 198 G C -0.541 174.289 174.900 -0.116 0.000 1.311 198 G CA -0.598 44.375 45.100 -0.211 0.000 1.030 198 G HN 0.480 nan 8.290 nan 0.000 0.509 199 Y N -1.268 119.062 120.300 0.049 0.000 2.683 199 Y HA 0.244 4.794 4.550 0.000 0.000 0.340 199 Y C 1.251 177.208 175.900 0.095 0.000 1.245 199 Y CA -0.707 57.461 58.100 0.113 0.000 1.485 199 Y CB 0.365 38.802 38.460 -0.037 0.000 1.328 199 Y HN 0.184 nan 8.280 nan 0.000 0.603 200 L N 1.332 122.827 121.223 0.454 0.000 2.418 200 L HA 0.071 4.411 4.340 0.000 0.000 0.218 200 L C 0.750 177.788 176.870 0.280 0.000 1.125 200 L CA 0.996 56.036 54.840 0.333 0.000 0.835 200 L CB 0.009 42.270 42.059 0.338 0.000 0.953 200 L HN 0.779 nan 8.230 nan 0.000 0.454 201 S N -1.931 113.860 115.700 0.152 0.000 2.566 201 S HA 0.349 4.819 4.470 0.000 0.000 0.273 201 S C -2.257 171.947 174.600 -0.659 0.000 1.157 201 S CA -0.985 57.163 58.200 -0.087 0.000 0.938 201 S CB 1.655 64.940 63.200 0.141 0.000 1.087 201 S HN -0.253 nan 8.310 nan 0.000 0.474 202 P HA -0.004 nan 4.420 nan 0.000 0.223 202 P C 0.258 177.031 177.300 -0.879 0.000 1.144 202 P CA 0.949 63.514 63.100 -0.892 0.000 0.783 202 P CB -0.132 31.209 31.700 -0.598 0.000 0.771 203 Y N -1.408 118.579 120.300 -0.521 0.000 2.529 203 Y HA 0.060 4.610 4.550 0.000 0.000 0.290 203 Y C 1.085 176.888 175.900 -0.162 0.000 1.177 203 Y CA 0.092 58.033 58.100 -0.265 0.000 1.305 203 Y CB -0.769 37.636 38.460 -0.091 0.000 1.047 203 Y HN 0.005 nan 8.280 nan 0.000 0.522 204 F N -0.677 119.247 119.950 -0.044 0.000 2.855 204 F HA 0.368 4.895 4.527 0.000 0.000 0.317 204 F C 0.240 175.978 175.800 -0.104 0.000 1.169 204 F CA -1.787 56.188 58.000 -0.041 0.000 1.299 204 F CB -1.211 37.792 39.000 0.004 0.000 0.962 204 F HN -0.195 nan 8.300 nan 0.000 0.506 205 I N -1.654 118.797 120.570 -0.197 0.000 3.004 205 I HA 0.421 4.591 4.170 0.000 0.000 0.287 205 I C 0.110 176.204 176.117 -0.039 0.000 1.144 205 I CA -0.140 61.061 61.300 -0.164 0.000 1.353 205 I CB 0.895 38.722 38.000 -0.289 0.000 1.417 205 I HN 0.165 nan 8.210 nan 0.000 0.602 206 N N 1.091 119.782 118.700 -0.015 0.000 2.765 206 N HA 0.134 4.874 4.740 0.000 0.000 0.230 206 N C -0.501 175.007 175.510 -0.004 0.000 1.022 206 N CA -0.191 52.863 53.050 0.006 0.000 1.106 206 N CB 0.245 38.747 38.487 0.025 0.000 1.527 206 N HN 0.478 nan 8.380 nan 0.000 0.507 207 K N 2.366 122.765 120.400 -0.002 0.000 2.363 207 K HA 0.116 4.436 4.320 0.000 0.000 0.289 207 K C -1.971 174.619 176.600 -0.017 0.000 1.063 207 K CA -1.077 55.208 56.287 -0.003 0.000 0.967 207 K CB 1.268 33.771 32.500 0.005 0.000 0.987 207 K HN 0.175 nan 8.250 nan 0.000 0.473 208 P HA -0.051 nan 4.420 nan 0.000 0.218 208 P C 0.528 177.810 177.300 -0.029 0.000 1.152 208 P CA 0.960 64.041 63.100 -0.031 0.000 0.826 208 P CB 0.370 32.058 31.700 -0.020 0.000 0.790 209 E N -0.646 119.541 120.200 -0.021 0.000 2.208 209 E HA -0.087 4.263 4.350 0.000 0.000 0.193 209 E C 1.598 178.181 176.600 -0.028 0.000 0.988 209 E CA 1.715 58.100 56.400 -0.025 0.000 0.828 209 E CB -0.605 29.082 29.700 -0.021 0.000 0.763 209 E HN 0.381 nan 8.360 nan 0.000 0.478 210 T N -3.615 110.928 114.554 -0.018 0.000 3.014 210 T HA 0.243 4.593 4.350 0.000 0.000 0.250 210 T C 1.593 176.295 174.700 0.003 0.000 1.060 210 T CA 0.168 62.262 62.100 -0.009 0.000 1.040 210 T CB 0.526 69.401 68.868 0.012 0.000 0.971 210 T HN 0.208 nan 8.240 nan 0.000 0.497 211 G N 1.478 110.273 108.800 -0.010 0.000 2.221 211 G HA2 0.040 4.000 3.960 0.000 0.000 0.265 211 G HA3 0.040 4.000 3.960 0.000 0.000 0.265 211 G C 0.186 175.097 174.900 0.018 0.000 1.041 211 G CA 0.077 45.167 45.100 -0.017 0.000 0.807 211 G HN 1.158 nan 8.290 nan 0.000 0.502 212 A N -1.322 121.511 122.820 0.021 0.000 2.288 212 A HA 0.923 5.243 4.320 0.000 0.000 0.328 212 A C -0.033 177.571 177.584 0.034 0.000 1.123 212 A CA -0.237 51.837 52.037 0.061 0.000 0.861 212 A CB 1.898 20.935 19.000 0.061 0.000 1.272 212 A HN 1.201 nan 8.150 nan 0.000 0.490 213 V N 1.271 121.233 119.914 0.080 0.000 2.384 213 V HA 0.386 4.506 4.120 0.000 0.000 0.287 213 V C -0.367 175.773 176.094 0.078 0.000 1.020 213 V CA -0.387 61.967 62.300 0.090 0.000 0.850 213 V CB 0.941 32.869 31.823 0.176 0.000 0.987 213 V HN 0.899 nan 8.190 nan 0.000 0.436 214 E N 5.146 125.381 120.200 0.058 0.000 2.171 214 E HA 0.697 5.048 4.350 0.000 0.000 0.271 214 E C -1.363 175.263 176.600 0.044 0.000 0.916 214 E CA -0.659 55.767 56.400 0.044 0.000 0.774 214 E CB 2.538 32.256 29.700 0.031 0.000 1.128 214 E HN 0.527 nan 8.360 nan 0.000 0.403 215 L N 2.643 123.888 121.223 0.038 0.000 2.406 215 L HA 0.357 4.697 4.340 0.000 0.000 0.272 215 L C -0.231 176.651 176.870 0.020 0.000 0.980 215 L CA -0.830 54.031 54.840 0.034 0.000 0.831 215 L CB 1.770 43.854 42.059 0.041 0.000 1.253 215 L HN 0.332 nan 8.230 nan 0.000 0.406 216 E N 1.658 121.867 120.200 0.015 0.000 2.200 216 E HA 0.210 4.560 4.350 0.000 0.000 0.283 216 E C 0.103 176.698 176.600 -0.007 0.000 1.015 216 E CA -0.185 56.217 56.400 0.003 0.000 0.819 216 E CB 1.661 31.364 29.700 0.005 0.000 1.081 216 E HN 0.602 nan 8.360 nan 0.000 0.397 217 S N 2.169 117.851 115.700 -0.030 0.000 3.550 217 S HA -0.135 4.335 4.470 0.000 0.000 0.372 217 S C -2.286 172.258 174.600 -0.093 0.000 0.966 217 S CA 0.295 58.453 58.200 -0.071 0.000 1.229 217 S CB -1.117 62.043 63.200 -0.067 0.000 0.917 217 S HN 0.375 nan 8.310 nan 0.000 0.496 218 P HA 0.551 nan 4.420 nan 0.000 0.284 218 P C 0.070 177.320 177.300 -0.083 0.000 1.258 218 P CA -0.734 62.358 63.100 -0.013 0.000 0.824 218 P CB 0.534 32.253 31.700 0.033 0.000 1.038 219 F N 0.842 120.797 119.950 0.009 0.000 2.406 219 F HA 0.353 4.880 4.527 0.000 0.000 0.327 219 F C 1.013 176.821 175.800 0.013 0.000 1.153 219 F CA 0.167 58.172 58.000 0.009 0.000 1.218 219 F CB 0.430 39.432 39.000 0.004 0.000 1.215 219 F HN 0.055 nan 8.300 nan 0.000 0.570 220 I N 2.993 123.693 120.570 0.215 0.000 2.466 220 I HA 0.255 4.426 4.170 0.000 0.000 0.289 220 I C -1.315 174.872 176.117 0.116 0.000 1.026 220 I CA -0.859 60.520 61.300 0.132 0.000 1.078 220 I CB 1.926 39.981 38.000 0.092 0.000 1.249 220 I HN 0.270 nan 8.210 nan 0.000 0.429 221 L N 8.000 129.272 121.223 0.082 0.000 2.275 221 L HA 0.521 4.861 4.340 0.000 0.000 0.288 221 L C -1.086 175.808 176.870 0.039 0.000 1.046 221 L CA 0.044 54.915 54.840 0.051 0.000 0.805 221 L CB 0.873 42.950 42.059 0.030 0.000 1.193 221 L HN 0.481 nan 8.230 nan 0.000 0.426 222 L N 6.655 127.895 121.223 0.028 0.000 2.387 222 L HA 0.626 4.966 4.340 0.000 0.000 0.259 222 L C -0.038 176.835 176.870 0.005 0.000 1.050 222 L CA -0.350 54.498 54.840 0.013 0.000 0.922 222 L CB 1.032 43.095 42.059 0.006 0.000 1.280 222 L HN 0.773 nan 8.230 nan 0.000 0.449 223 A N 0.805 123.628 122.820 0.006 0.000 2.260 223 A HA 0.302 4.622 4.320 0.000 0.000 0.308 223 A C -0.045 177.539 177.584 0.001 0.000 1.254 223 A CA -0.437 51.602 52.037 0.004 0.000 0.874 223 A CB 0.447 19.451 19.000 0.007 0.000 1.153 223 A HN 0.534 nan 8.150 nan 0.000 0.527 224 D N 2.971 123.370 120.400 -0.002 0.000 2.713 224 D HA 0.222 4.862 4.640 0.000 0.000 0.229 224 D C -0.013 176.288 176.300 0.003 0.000 1.136 224 D CA 0.315 54.313 54.000 -0.003 0.000 1.010 224 D CB -0.497 40.298 40.800 -0.008 0.000 1.084 224 D HN 0.689 nan 8.370 nan 0.000 0.495 225 K N -0.747 119.658 120.400 0.008 0.000 2.809 225 K HA 0.275 4.595 4.320 0.000 0.000 0.293 225 K C -1.093 175.518 176.600 0.018 0.000 1.061 225 K CA -1.034 55.260 56.287 0.012 0.000 0.837 225 K CB 0.788 33.294 32.500 0.009 0.000 1.524 225 K HN -0.223 nan 8.250 nan 0.000 0.370 226 K N 0.938 121.350 120.400 0.020 0.000 2.174 226 K HA 0.441 4.761 4.320 0.000 0.000 0.275 226 K C -0.567 176.045 176.600 0.020 0.000 1.015 226 K CA -0.530 55.771 56.287 0.024 0.000 0.933 226 K CB 0.901 33.417 32.500 0.026 0.000 1.025 226 K HN 0.375 nan 8.250 nan 0.000 0.463 227 I N 2.396 122.980 120.570 0.023 0.000 2.405 227 I HA 0.068 4.238 4.170 0.000 0.000 0.280 227 I C 0.479 176.609 176.117 0.022 0.000 1.027 227 I CA -0.040 61.271 61.300 0.019 0.000 1.161 227 I CB 1.639 39.648 38.000 0.016 0.000 1.300 227 I HN 0.646 nan 8.210 nan 0.000 0.463 228 S N 3.502 119.213 115.700 0.018 0.000 2.398 228 S HA 0.120 4.590 4.470 0.000 0.000 0.220 228 S C 0.594 175.203 174.600 0.014 0.000 1.046 228 S CA 0.454 58.665 58.200 0.019 0.000 0.953 228 S CB 0.033 63.243 63.200 0.017 0.000 0.856 228 S HN 0.602 nan 8.310 nan 0.000 0.506 229 N N 1.434 120.140 118.700 0.010 0.000 2.479 229 N HA 0.279 5.019 4.740 0.000 0.000 0.285 229 N C 0.367 175.879 175.510 0.003 0.000 1.075 229 N CA -0.237 52.817 53.050 0.006 0.000 0.967 229 N CB 0.709 39.198 38.487 0.004 0.000 1.137 229 N HN 0.012 nan 8.380 nan 0.000 0.472 230 I N 1.630 122.200 120.570 0.000 0.000 3.001 230 I HA -0.076 4.094 4.170 0.000 0.000 0.268 230 I C 1.792 177.905 176.117 -0.007 0.000 1.267 230 I CA 0.776 62.073 61.300 -0.004 0.000 1.472 230 I CB -0.066 37.931 38.000 -0.006 0.000 1.089 230 I HN 0.532 nan 8.210 nan 0.000 0.468 231 R N 1.758 122.255 120.500 -0.005 0.000 2.140 231 R HA -0.234 4.107 4.340 0.000 0.000 0.250 231 R C 1.997 178.292 176.300 -0.008 0.000 1.150 231 R CA 2.241 58.337 56.100 -0.006 0.000 0.966 231 R CB -0.256 30.042 30.300 -0.004 0.000 0.869 231 R HN 0.617 nan 8.270 nan 0.000 0.445 232 E N -1.122 119.074 120.200 -0.007 0.000 2.489 232 E HA -0.066 4.284 4.350 0.000 0.000 0.193 232 E C 1.064 177.656 176.600 -0.012 0.000 1.057 232 E CA 0.250 56.645 56.400 -0.008 0.000 0.866 232 E CB 0.162 29.859 29.700 -0.005 0.000 0.916 232 E HN 0.255 nan 8.360 nan 0.000 0.500 233 M N 0.592 120.184 119.600 -0.014 0.000 2.476 233 M HA 0.122 4.602 4.480 0.000 0.000 0.262 233 M C 2.053 178.339 176.300 -0.025 0.000 1.111 233 M CA 0.413 55.702 55.300 -0.019 0.000 1.127 233 M CB -0.486 32.102 32.600 -0.019 0.000 1.376 233 M HN 0.209 nan 8.290 nan 0.000 0.465 234 L N 1.032 122.242 121.223 -0.022 0.000 1.978 234 L HA -0.233 4.107 4.340 0.000 0.000 0.218 234 L C -0.265 176.587 176.870 -0.030 0.000 1.075 234 L CA 2.019 56.845 54.840 -0.024 0.000 0.767 234 L CB -2.176 39.871 42.059 -0.019 0.000 0.890 234 L HN 0.183 nan 8.230 nan 0.000 0.434 235 P HA -0.095 nan 4.420 nan 0.000 0.219 235 P C 1.770 179.041 177.300 -0.049 0.000 1.150 235 P CA 1.281 64.360 63.100 -0.035 0.000 0.814 235 P CB 0.094 31.776 31.700 -0.030 0.000 0.787 236 V N 0.296 120.180 119.914 -0.050 0.000 2.302 236 V HA -0.135 3.985 4.120 0.000 0.000 0.243 236 V C 2.813 178.860 176.094 -0.078 0.000 1.036 236 V CA 1.143 63.402 62.300 -0.068 0.000 1.020 236 V CB -1.261 30.528 31.823 -0.056 0.000 0.657 236 V HN -0.023 nan 8.190 nan 0.000 0.453 237 L N -0.088 121.100 121.223 -0.058 0.000 2.127 237 L HA -0.224 4.116 4.340 0.000 0.000 0.211 237 L C 2.558 179.393 176.870 -0.058 0.000 1.089 237 L CA 1.746 56.553 54.840 -0.055 0.000 0.757 237 L CB -0.366 41.669 42.059 -0.041 0.000 0.899 237 L HN 0.453 nan 8.230 nan 0.000 0.434 238 E N -0.805 119.362 120.200 -0.054 0.000 2.299 238 E HA -0.071 4.279 4.350 0.000 0.000 0.193 238 E C 2.163 178.724 176.600 -0.065 0.000 0.998 238 E CA 0.676 57.046 56.400 -0.050 0.000 0.851 238 E CB 0.060 29.737 29.700 -0.039 0.000 0.795 238 E HN 0.475 nan 8.360 nan 0.000 0.492 239 A N 0.794 123.562 122.820 -0.087 0.000 1.968 239 A HA -0.064 4.256 4.320 0.000 0.000 0.217 239 A C 2.252 179.736 177.584 -0.167 0.000 1.169 239 A CA 0.695 52.663 52.037 -0.116 0.000 0.638 239 A CB -0.227 18.696 19.000 -0.128 0.000 0.812 239 A HN 0.193 nan 8.150 nan 0.000 0.446 240 V N -0.723 119.082 119.914 -0.182 0.000 3.235 240 V HA 0.096 4.216 4.120 0.000 0.000 0.259 240 V C 2.528 178.569 176.094 -0.089 0.000 1.133 240 V CA 1.393 63.565 62.300 -0.213 0.000 1.128 240 V CB -0.178 31.516 31.823 -0.215 0.000 0.757 240 V HN 0.556 nan 8.190 nan 0.000 0.469 241 A N 1.381 124.162 122.820 -0.065 0.000 1.897 241 A HA -0.170 4.150 4.320 0.000 0.000 0.215 241 A C 2.062 179.633 177.584 -0.023 0.000 1.181 241 A CA 1.878 53.896 52.037 -0.032 0.000 0.620 241 A CB -0.378 18.604 19.000 -0.031 0.000 0.821 241 A HN 0.700 nan 8.150 nan 0.000 0.443 242 K N 0.040 120.420 120.400 -0.034 0.000 2.296 242 K HA 0.331 4.651 4.320 0.000 0.000 0.200 242 K C 1.594 178.187 176.600 -0.011 0.000 1.048 242 K CA 1.364 57.639 56.287 -0.022 0.000 0.966 242 K CB -0.515 31.969 32.500 -0.026 0.000 0.754 242 K HN 0.212 nan 8.250 nan 0.000 0.466 243 A N 1.229 124.037 122.820 -0.021 0.000 2.014 243 A HA 0.219 4.539 4.320 0.000 0.000 0.218 243 A C 1.871 179.495 177.584 0.067 0.000 1.163 243 A CA 0.898 52.948 52.037 0.023 0.000 0.652 243 A CB -1.039 17.954 19.000 -0.010 0.000 0.808 243 A HN 0.696 nan 8.150 nan 0.000 0.449 244 G N -1.238 107.591 108.800 0.048 0.000 2.160 244 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 244 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 244 G C 0.002 174.948 174.900 0.076 0.000 1.022 244 G CA 0.724 45.855 45.100 0.051 0.000 0.741 244 G HN 0.638 nan 8.290 nan 0.000 0.508 245 K N -0.036 120.437 120.400 0.122 0.000 2.422 245 K HA 0.531 4.851 4.320 0.000 0.000 0.251 245 K C -2.525 174.169 176.600 0.157 0.000 0.933 245 K CA -2.249 54.123 56.287 0.141 0.000 0.798 245 K CB 2.491 35.097 32.500 0.177 0.000 1.238 245 K HN -0.053 nan 8.250 nan 0.000 0.428 246 P HA -0.027 nan 4.420 nan 0.000 0.270 246 P C -1.315 176.059 177.300 0.125 0.000 1.221 246 P CA -0.348 62.802 63.100 0.085 0.000 0.788 246 P CB 0.412 32.145 31.700 0.056 0.000 0.904 247 L N 1.694 122.964 121.223 0.079 0.000 2.439 247 L HA 0.486 4.826 4.340 0.000 0.000 0.270 247 L C -1.529 175.368 176.870 0.044 0.000 0.972 247 L CA -0.825 54.068 54.840 0.088 0.000 0.836 247 L CB 1.526 43.619 42.059 0.056 0.000 1.255 247 L HN 0.100 nan 8.230 nan 0.000 0.404 248 L N 6.353 127.616 121.223 0.067 0.000 2.265 248 L HA 0.579 4.919 4.340 0.000 0.000 0.288 248 L C -0.839 176.065 176.870 0.057 0.000 1.058 248 L CA 0.225 55.100 54.840 0.058 0.000 0.809 248 L CB 0.726 42.836 42.059 0.086 0.000 1.179 248 L HN 0.563 nan 8.230 nan 0.000 0.429 249 I N 6.851 127.441 120.570 0.033 0.000 2.312 249 I HA 0.322 4.492 4.170 0.000 0.000 0.290 249 I C -0.423 175.733 176.117 0.065 0.000 1.008 249 I CA -0.171 61.150 61.300 0.034 0.000 1.226 249 I CB 0.850 38.850 38.000 0.001 0.000 1.371 249 I HN 0.501 nan 8.210 nan 0.000 0.468 250 I N 6.526 127.135 120.570 0.065 0.000 2.354 250 I HA 0.662 4.832 4.170 0.000 0.000 0.286 250 I C 0.145 176.280 176.117 0.030 0.000 1.007 250 I CA -0.077 61.262 61.300 0.064 0.000 1.167 250 I CB 1.290 39.322 38.000 0.052 0.000 1.320 250 I HN 0.665 nan 8.210 nan 0.000 0.458 251 A N 4.570 127.412 122.820 0.036 0.000 2.569 251 A HA 0.428 4.748 4.320 0.000 0.000 0.290 251 A C 0.707 178.308 177.584 0.030 0.000 1.136 251 A CA -0.555 51.496 52.037 0.025 0.000 0.710 251 A CB 1.425 20.442 19.000 0.028 0.000 1.303 251 A HN 0.724 nan 8.150 nan 0.000 0.413 252 E N -0.437 119.778 120.200 0.025 0.000 2.097 252 E HA -0.193 4.157 4.350 0.000 0.000 0.196 252 E C -0.334 176.294 176.600 0.047 0.000 1.000 252 E CA 1.854 58.274 56.400 0.034 0.000 0.804 252 E CB 0.138 29.857 29.700 0.032 0.000 0.740 252 E HN 0.578 nan 8.360 nan 0.000 0.454 253 D N -1.948 118.481 120.400 0.047 0.000 2.720 253 D HA 0.138 4.778 4.640 0.000 0.000 0.239 253 D C -1.857 174.475 176.300 0.055 0.000 1.218 253 D CA -0.454 53.580 54.000 0.058 0.000 0.748 253 D CB 1.931 42.763 40.800 0.054 0.000 1.387 253 D HN -0.133 nan 8.370 nan 0.000 0.438 254 V N 2.769 122.724 119.914 0.068 0.000 2.378 254 V HA 0.507 4.627 4.120 0.000 0.000 0.288 254 V C -0.088 176.049 176.094 0.071 0.000 1.016 254 V CA -0.495 61.841 62.300 0.061 0.000 0.840 254 V CB 1.555 33.414 31.823 0.060 0.000 0.994 254 V HN 0.394 nan 8.190 nan 0.000 0.431 255 E N 2.488 122.721 120.200 0.055 0.000 2.288 255 E HA 0.639 4.989 4.350 0.000 0.000 0.268 255 E C 0.864 177.493 176.600 0.047 0.000 0.885 255 E CA -0.103 56.330 56.400 0.054 0.000 0.767 255 E CB 2.306 32.032 29.700 0.044 0.000 1.220 255 E HN 0.784 nan 8.360 nan 0.000 0.427 256 G N 2.448 111.278 108.800 0.049 0.000 2.704 256 G HA2 -0.471 3.489 3.960 0.000 0.000 0.344 256 G HA3 -0.471 3.489 3.960 0.000 0.000 0.344 256 G C 1.181 176.102 174.900 0.034 0.000 1.200 256 G CA 0.949 46.072 45.100 0.039 0.000 0.962 256 G HN 0.661 nan 8.290 nan 0.000 0.552 257 E N 1.264 121.478 120.200 0.025 0.000 2.033 257 E HA -0.164 4.186 4.350 0.000 0.000 0.199 257 E C 3.084 179.695 176.600 0.018 0.000 1.011 257 E CA 2.390 58.800 56.400 0.017 0.000 0.815 257 E CB -0.714 28.993 29.700 0.012 0.000 0.755 257 E HN 0.814 nan 8.360 nan 0.000 0.451 258 A N 1.159 123.991 122.820 0.019 0.000 1.883 258 A HA -0.191 4.129 4.320 0.000 0.000 0.217 258 A C 2.331 179.930 177.584 0.024 0.000 1.186 258 A CA 1.615 53.661 52.037 0.015 0.000 0.624 258 A CB -0.821 18.187 19.000 0.014 0.000 0.822 258 A HN 0.339 nan 8.150 nan 0.000 0.444 259 L N -0.339 120.911 121.223 0.046 0.000 1.994 259 L HA -0.109 4.231 4.340 0.000 0.000 0.208 259 L C 2.747 179.668 176.870 0.084 0.000 1.071 259 L CA 2.273 57.161 54.840 0.080 0.000 0.745 259 L CB -0.543 41.586 42.059 0.116 0.000 0.892 259 L HN 0.343 nan 8.230 nan 0.000 0.431 260 A N -1.692 121.165 122.820 0.061 0.000 1.933 260 A HA -0.194 4.126 4.320 0.000 0.000 0.218 260 A C 2.245 179.842 177.584 0.022 0.000 1.175 260 A CA 2.219 54.281 52.037 0.041 0.000 0.628 260 A CB -1.153 17.860 19.000 0.022 0.000 0.814 260 A HN 0.545 nan 8.150 nan 0.000 0.444 261 T N 0.355 114.918 114.554 0.016 0.000 2.777 261 T HA -0.055 4.295 4.350 0.000 0.000 0.266 261 T C 1.805 176.505 174.700 0.001 0.000 1.040 261 T CA 1.439 63.541 62.100 0.003 0.000 1.141 261 T CB -0.326 68.541 68.868 -0.002 0.000 0.868 261 T HN 0.371 nan 8.240 nan 0.000 0.444 262 L N 0.534 121.758 121.223 0.001 0.000 2.027 262 L HA -0.048 4.292 4.340 0.000 0.000 0.206 262 L C 2.697 179.573 176.870 0.010 0.000 1.074 262 L CA 0.769 55.594 54.840 -0.025 0.000 0.745 262 L CB -0.667 41.348 42.059 -0.073 0.000 0.898 262 L HN 0.107 nan 8.230 nan 0.000 0.433 263 V N -0.574 119.391 119.914 0.085 0.000 2.287 263 V HA -0.276 3.844 4.120 0.000 0.000 0.248 263 V C 2.391 178.532 176.094 0.077 0.000 1.053 263 V CA 1.697 64.103 62.300 0.177 0.000 1.027 263 V CB -0.245 31.704 31.823 0.209 0.000 0.646 263 V HN 0.199 nan 8.190 nan 0.000 0.447 264 V N 0.096 120.021 119.914 0.018 0.000 2.307 264 V HA -0.211 3.909 4.120 0.000 0.000 0.245 264 V C 2.311 178.404 176.094 -0.001 0.000 1.045 264 V CA 1.993 64.286 62.300 -0.013 0.000 1.024 264 V CB -0.766 31.040 31.823 -0.027 0.000 0.651 264 V HN 0.565 nan 8.190 nan 0.000 0.449 265 N N -0.141 118.559 118.700 0.001 0.000 2.058 265 N HA -0.182 4.558 4.740 0.000 0.000 0.191 265 N C 2.012 177.524 175.510 0.005 0.000 1.037 265 N CA 2.169 55.217 53.050 -0.003 0.000 0.848 265 N CB -0.340 38.140 38.487 -0.012 0.000 1.021 265 N HN 0.416 nan 8.380 nan 0.000 0.422 266 T N 0.756 115.318 114.554 0.013 0.000 2.962 266 T HA -0.003 4.347 4.350 0.000 0.000 0.270 266 T C 1.932 176.664 174.700 0.054 0.000 1.088 266 T CA 0.589 62.704 62.100 0.025 0.000 1.127 266 T CB 0.005 68.880 68.868 0.011 0.000 0.883 266 T HN 0.122 nan 8.240 nan 0.000 0.493 267 M N 0.846 120.482 119.600 0.059 0.000 2.175 267 M HA 0.001 4.481 4.480 0.000 0.000 0.264 267 M C 0.569 176.886 176.300 0.027 0.000 1.063 267 M CA 1.382 56.715 55.300 0.056 0.000 1.119 267 M CB 0.176 32.796 32.600 0.033 0.000 1.377 267 M HN 0.102 nan 8.290 nan 0.000 0.415 268 R N -0.597 119.911 120.500 0.013 0.000 2.860 268 R HA 0.564 4.904 4.340 0.000 0.000 0.282 268 R C 0.517 176.819 176.300 0.004 0.000 1.408 268 R CA 0.109 56.212 56.100 0.004 0.000 1.636 268 R CB -0.365 29.931 30.300 -0.005 0.000 1.187 268 R HN 0.316 nan 8.270 nan 0.000 0.611 269 G N 2.547 111.353 108.800 0.010 0.000 5.426 269 G HA2 -0.443 3.517 3.960 0.000 0.000 0.297 269 G HA3 -0.443 3.517 3.960 0.000 0.000 0.297 269 G C 1.056 175.959 174.900 0.006 0.000 1.422 269 G CA 0.264 45.368 45.100 0.007 0.000 0.938 269 G HN 0.391 nan 8.290 nan 0.000 0.754 270 I N 0.929 121.499 120.570 0.001 0.000 4.866 270 I HA -0.339 3.832 4.170 0.000 0.000 0.047 270 I C 1.631 177.747 176.117 -0.002 0.000 0.638 270 I CA 2.928 64.226 61.300 -0.003 0.000 0.378 270 I CB -2.203 35.793 38.000 -0.007 0.000 0.404 270 I HN 1.178 nan 8.210 nan 0.000 0.178 271 V N -0.380 119.530 119.914 -0.006 0.000 2.384 271 V HA 0.390 4.510 4.120 0.000 0.000 0.287 271 V C 0.008 176.098 176.094 -0.007 0.000 1.020 271 V CA -1.087 61.209 62.300 -0.006 0.000 0.850 271 V CB 1.171 32.985 31.823 -0.015 0.000 0.987 271 V HN 0.324 nan 8.190 nan 0.000 0.436 272 K N 3.656 124.058 120.400 0.005 0.000 2.166 272 K HA 0.466 4.787 4.320 0.000 0.000 0.273 272 K C -0.755 175.839 176.600 -0.011 0.000 1.095 272 K CA 0.056 56.348 56.287 0.009 0.000 0.985 272 K CB 0.648 33.163 32.500 0.025 0.000 1.172 272 K HN 0.623 nan 8.250 nan 0.000 0.401 273 V N 1.871 121.749 119.914 -0.059 0.000 2.656 273 V HA 0.671 4.792 4.120 0.000 0.000 0.307 273 V C -0.565 175.349 176.094 -0.299 0.000 1.051 273 V CA -0.897 61.330 62.300 -0.121 0.000 0.893 273 V CB 1.842 33.594 31.823 -0.119 0.000 0.999 273 V HN 0.738 nan 8.190 nan 0.000 0.426 274 A N 3.364 126.016 122.820 -0.280 0.000 2.454 274 A HA 1.030 5.350 4.320 0.000 0.000 0.302 274 A C -0.579 176.842 177.584 -0.271 0.000 1.079 274 A CA -0.302 51.442 52.037 -0.488 0.000 0.731 274 A CB 1.984 20.956 19.000 -0.047 0.000 1.299 274 A HN 1.514 nan 8.150 nan 0.000 0.413 275 A N 0.501 123.170 122.820 -0.252 0.000 2.393 275 A HA 0.800 5.120 4.320 0.000 0.000 0.306 275 A C -0.546 177.158 177.584 0.199 0.000 1.050 275 A CA -0.098 51.942 52.037 0.005 0.000 0.724 275 A CB 1.334 20.317 19.000 -0.028 0.000 1.248 275 A HN 2.277 nan 8.150 nan 0.000 0.424 276 V N -0.674 119.353 119.914 0.189 0.000 3.007 276 V HA 0.636 4.756 4.120 0.000 0.000 0.311 276 V C -0.403 175.803 176.094 0.187 0.000 1.120 276 V CA -1.276 61.160 62.300 0.226 0.000 0.980 276 V CB 1.491 33.479 31.823 0.275 0.000 1.033 276 V HN 0.856 nan 8.190 nan 0.000 0.429 277 K N 2.191 122.694 120.400 0.172 0.000 2.436 277 K HA 0.544 4.864 4.320 0.000 0.000 0.275 277 K C 0.535 177.205 176.600 0.117 0.000 0.999 277 K CA 0.550 56.913 56.287 0.127 0.000 0.980 277 K CB 0.910 33.477 32.500 0.111 0.000 0.919 277 K HN 1.127 nan 8.250 nan 0.000 0.484 278 A N 5.179 128.016 122.820 0.028 0.000 2.445 278 A HA 0.223 4.543 4.320 0.000 0.000 0.242 278 A C -2.080 175.451 177.584 -0.088 0.000 1.075 278 A CA -1.171 50.808 52.037 -0.098 0.000 0.777 278 A CB -0.263 18.685 19.000 -0.087 0.000 1.013 278 A HN 0.478 nan 8.150 nan 0.000 0.493 279 P HA 0.392 nan 4.420 nan 0.000 0.271 279 P C 0.743 178.038 177.300 -0.007 0.000 1.218 279 P CA 1.423 64.471 63.100 -0.086 0.000 0.780 279 P CB 0.666 32.242 31.700 -0.206 0.000 0.901 280 G N 1.863 110.718 108.800 0.092 0.000 2.598 280 G HA2 -0.040 3.920 3.960 0.000 0.000 0.244 280 G HA3 -0.040 3.920 3.960 0.000 0.000 0.244 280 G C -0.857 174.208 174.900 0.275 0.000 1.302 280 G CA 0.085 45.285 45.100 0.166 0.000 0.903 280 G HN 0.762 nan 8.290 nan 0.000 0.575 281 F N -2.551 117.407 119.950 0.012 0.000 2.686 281 F HA 0.769 5.296 4.527 0.000 0.000 0.311 281 F C 0.982 176.790 175.800 0.013 0.000 1.128 281 F CA 0.337 58.345 58.000 0.012 0.000 0.946 281 F CB 0.881 39.893 39.000 0.020 0.000 1.336 281 F HN 2.491 nan 8.300 nan 0.000 0.457 282 G N 1.783 110.589 108.800 0.010 0.000 2.596 282 G HA2 -0.378 3.582 3.960 0.000 0.000 0.295 282 G HA3 -0.378 3.582 3.960 0.000 0.000 0.295 282 G C 0.306 175.128 174.900 -0.131 0.000 1.240 282 G CA 0.947 45.995 45.100 -0.087 0.000 0.985 282 G HN 0.949 nan 8.290 nan 0.000 0.555 283 D N 0.286 120.592 120.400 -0.156 0.000 2.104 283 D HA -0.036 4.604 4.640 0.000 0.000 0.194 283 D C 2.670 178.896 176.300 -0.124 0.000 0.994 283 D CA 1.618 55.549 54.000 -0.114 0.000 0.830 283 D CB -0.143 40.599 40.800 -0.096 0.000 0.959 283 D HN 0.466 nan 8.370 nan 0.000 0.452 284 R N -0.062 120.328 120.500 -0.183 0.000 2.235 284 R HA 0.061 4.401 4.340 0.000 0.000 0.213 284 R C 2.192 178.419 176.300 -0.122 0.000 1.059 284 R CA 0.316 56.326 56.100 -0.149 0.000 0.997 284 R CB 0.036 30.233 30.300 -0.171 0.000 0.884 284 R HN 0.100 nan 8.270 nan 0.000 0.462 285 R N 1.169 121.597 120.500 -0.121 0.000 2.090 285 R HA -0.087 4.253 4.340 0.000 0.000 0.228 285 R C 1.387 177.646 176.300 -0.069 0.000 1.110 285 R CA 1.166 57.221 56.100 -0.073 0.000 0.973 285 R CB 0.195 30.479 30.300 -0.027 0.000 0.869 285 R HN 0.011 nan 8.270 nan 0.000 0.440 286 K N 0.225 120.588 120.400 -0.062 0.000 2.097 286 K HA -0.048 4.272 4.320 0.000 0.000 0.205 286 K C 1.984 178.552 176.600 -0.053 0.000 1.050 286 K CA 1.267 57.524 56.287 -0.049 0.000 0.938 286 K CB -0.316 32.160 32.500 -0.040 0.000 0.718 286 K HN 0.190 nan 8.250 nan 0.000 0.442 287 A N 1.591 124.375 122.820 -0.060 0.000 1.898 287 A HA -0.056 4.264 4.320 0.000 0.000 0.216 287 A C 2.273 179.821 177.584 -0.061 0.000 1.181 287 A CA 1.246 53.250 52.037 -0.055 0.000 0.620 287 A CB -0.388 18.577 19.000 -0.057 0.000 0.819 287 A HN 0.168 nan 8.150 nan 0.000 0.442 288 M N -0.776 118.777 119.600 -0.077 0.000 2.229 288 M HA -0.021 4.459 4.480 0.000 0.000 0.264 288 M C 2.018 178.252 176.300 -0.109 0.000 1.063 288 M CA 0.999 56.242 55.300 -0.095 0.000 1.114 288 M CB -0.414 32.115 32.600 -0.118 0.000 1.387 288 M HN 0.369 nan 8.290 nan 0.000 0.420 289 L N -0.058 121.105 121.223 -0.099 0.000 2.131 289 L HA -0.226 4.114 4.340 0.000 0.000 0.210 289 L C 2.617 179.452 176.870 -0.058 0.000 1.092 289 L CA 1.087 55.874 54.840 -0.089 0.000 0.759 289 L CB -0.374 41.644 42.059 -0.068 0.000 0.903 289 L HN 0.296 nan 8.230 nan 0.000 0.435 290 Q N 0.113 119.885 119.800 -0.048 0.000 2.172 290 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 290 Q C 1.576 177.559 176.000 -0.029 0.000 0.964 290 Q CA 1.562 57.346 55.803 -0.032 0.000 0.855 290 Q CB -0.063 28.658 28.738 -0.028 0.000 0.918 290 Q HN 0.376 nan 8.270 nan 0.000 0.444 291 D N -0.157 120.220 120.400 -0.038 0.000 2.087 291 D HA -0.162 4.478 4.640 0.000 0.000 0.192 291 D C 1.787 178.074 176.300 -0.020 0.000 0.993 291 D CA 1.628 55.610 54.000 -0.030 0.000 0.828 291 D CB -0.260 40.518 40.800 -0.037 0.000 0.968 291 D HN 0.364 nan 8.370 nan 0.000 0.448 292 I N 0.971 121.521 120.570 -0.033 0.000 2.286 292 I HA -0.247 3.923 4.170 0.000 0.000 0.248 292 I C 2.426 178.544 176.117 0.001 0.000 1.115 292 I CA 0.972 62.265 61.300 -0.013 0.000 1.392 292 I CB -0.275 37.700 38.000 -0.042 0.000 1.065 292 I HN -0.072 nan 8.210 nan 0.000 0.418 293 A N 0.762 123.577 122.820 -0.008 0.000 1.865 293 A HA -0.226 4.095 4.320 0.000 0.000 0.217 293 A C 2.432 180.020 177.584 0.005 0.000 1.191 293 A CA 2.665 54.703 52.037 0.003 0.000 0.623 293 A CB -1.235 17.764 19.000 -0.003 0.000 0.826 293 A HN 0.404 nan 8.150 nan 0.000 0.444 294 T N 0.286 114.840 114.554 -0.000 0.000 2.821 294 T HA -0.072 4.278 4.350 0.000 0.000 0.267 294 T C 1.827 176.529 174.700 0.003 0.000 1.046 294 T CA 1.129 63.230 62.100 0.001 0.000 1.139 294 T CB -0.336 68.529 68.868 -0.004 0.000 0.871 294 T HN 0.323 nan 8.240 nan 0.000 0.454 295 L N 1.636 122.863 121.223 0.006 0.000 2.083 295 L HA -0.104 4.236 4.340 0.000 0.000 0.209 295 L C 2.276 179.152 176.870 0.010 0.000 1.083 295 L CA 1.917 56.764 54.840 0.010 0.000 0.752 295 L CB -0.572 41.500 42.059 0.021 0.000 0.899 295 L HN 0.472 nan 8.230 nan 0.000 0.433 296 T N -4.949 109.612 114.554 0.012 0.000 3.129 296 T HA 0.270 4.620 4.350 0.000 0.000 0.267 296 T C 1.183 175.888 174.700 0.009 0.000 1.018 296 T CA 0.314 62.419 62.100 0.009 0.000 0.903 296 T CB 0.476 69.356 68.868 0.019 0.000 1.067 296 T HN 0.455 nan 8.240 nan 0.000 0.549 297 G N 0.558 109.364 108.800 0.010 0.000 2.203 297 G HA2 -0.058 3.902 3.960 0.000 0.000 0.263 297 G HA3 -0.058 3.902 3.960 0.000 0.000 0.263 297 G C 0.448 175.363 174.900 0.026 0.000 1.012 297 G CA -0.028 45.080 45.100 0.013 0.000 0.749 297 G HN 1.065 nan 8.290 nan 0.000 0.512 298 G N -1.651 107.166 108.800 0.029 0.000 2.613 298 G HA2 0.758 4.718 3.960 0.000 0.000 0.303 298 G HA3 0.758 4.718 3.960 0.000 0.000 0.303 298 G C -0.246 174.670 174.900 0.026 0.000 1.312 298 G CA 0.286 45.410 45.100 0.040 0.000 1.036 298 G HN 0.682 nan 8.290 nan 0.000 0.513 299 T N -0.298 114.272 114.554 0.026 0.000 2.829 299 T HA 0.456 4.806 4.350 0.000 0.000 0.280 299 T C -0.224 174.482 174.700 0.010 0.000 0.999 299 T CA -0.393 61.715 62.100 0.015 0.000 0.983 299 T CB 1.925 70.802 68.868 0.013 0.000 0.968 299 T HN 0.309 nan 8.240 nan 0.000 0.446 300 V N 3.710 123.625 119.914 0.003 0.000 2.455 300 V HA 0.235 4.356 4.120 0.000 0.000 0.273 300 V C 0.015 176.108 176.094 -0.001 0.000 1.045 300 V CA -0.506 61.793 62.300 -0.002 0.000 0.976 300 V CB 0.161 31.978 31.823 -0.010 0.000 0.993 300 V HN 0.721 nan 8.190 nan 0.000 0.475 301 I N 5.460 126.030 120.570 -0.000 0.000 2.269 301 I HA 0.259 4.429 4.170 0.000 0.000 0.293 301 I C 0.477 176.593 176.117 -0.002 0.000 1.106 301 I CA 0.640 61.940 61.300 -0.001 0.000 1.248 301 I CB 0.618 38.618 38.000 -0.000 0.000 1.444 301 I HN 0.652 nan 8.210 nan 0.000 0.497 302 S N 3.074 118.772 115.700 -0.003 0.000 2.478 302 S HA 0.423 4.893 4.470 0.000 0.000 0.312 302 S C 0.616 175.215 174.600 -0.002 0.000 1.094 302 S CA -0.910 57.288 58.200 -0.003 0.000 1.081 302 S CB 1.533 64.729 63.200 -0.006 0.000 1.007 302 S HN 0.593 nan 8.310 nan 0.000 0.475 303 E N 1.674 121.874 120.200 -0.001 0.000 2.204 303 E HA -0.192 4.158 4.350 0.000 0.000 0.195 303 E C 0.973 177.573 176.600 -0.000 0.000 0.990 303 E CA 1.190 57.590 56.400 0.000 0.000 0.821 303 E CB -0.146 29.555 29.700 0.002 0.000 0.750 303 E HN 0.720 nan 8.360 nan 0.000 0.477 304 E N 0.404 120.604 120.200 -0.001 0.000 2.209 304 E HA -0.153 4.197 4.350 0.000 0.000 0.196 304 E C 1.656 178.254 176.600 -0.002 0.000 0.993 304 E CA 0.969 57.368 56.400 -0.002 0.000 0.819 304 E CB 0.009 29.706 29.700 -0.004 0.000 0.745 304 E HN 0.402 nan 8.360 nan 0.000 0.477 305 I N -2.133 118.435 120.570 -0.003 0.000 3.708 305 I HA 0.242 4.412 4.170 0.000 0.000 0.302 305 I C 0.688 176.803 176.117 -0.002 0.000 1.255 305 I CA 0.290 61.588 61.300 -0.003 0.000 1.362 305 I CB 0.685 38.683 38.000 -0.004 0.000 1.100 305 I HN 0.113 nan 8.210 nan 0.000 0.434 306 G N 2.249 111.048 108.800 -0.002 0.000 2.766 306 G HA2 -0.044 3.916 3.960 0.000 0.000 0.208 306 G HA3 -0.044 3.916 3.960 0.000 0.000 0.208 306 G C -0.680 174.219 174.900 -0.002 0.000 0.991 306 G CA -0.716 44.384 45.100 -0.002 0.000 1.212 306 G HN 0.048 nan 8.290 nan 0.000 0.617 307 M N 0.384 119.982 119.600 -0.002 0.000 2.446 307 M HA 0.543 5.023 4.480 0.000 0.000 0.294 307 M C -0.365 175.933 176.300 -0.002 0.000 1.158 307 M CA -0.636 54.662 55.300 -0.002 0.000 0.899 307 M CB 2.560 35.159 32.600 -0.002 0.000 1.687 307 M HN 0.315 nan 8.290 nan 0.000 0.455 308 E N 1.820 122.018 120.200 -0.003 0.000 2.378 308 E HA 0.435 4.785 4.350 0.000 0.000 0.265 308 E C -0.502 176.095 176.600 -0.006 0.000 0.932 308 E CA -0.722 55.675 56.400 -0.004 0.000 0.795 308 E CB 2.286 31.983 29.700 -0.004 0.000 1.296 308 E HN 0.634 nan 8.360 nan 0.000 0.438 309 L N 1.582 122.801 121.223 -0.007 0.000 2.682 309 L HA 0.027 4.367 4.340 0.000 0.000 0.240 309 L C 0.687 177.549 176.870 -0.014 0.000 1.178 309 L CA 0.529 55.364 54.840 -0.010 0.000 0.970 309 L CB -0.317 41.736 42.059 -0.009 0.000 1.179 309 L HN 0.423 nan 8.230 nan 0.000 0.435 310 E N -0.919 119.273 120.200 -0.013 0.000 2.465 310 E HA 0.025 4.375 4.350 0.000 0.000 0.209 310 E C 1.652 178.243 176.600 -0.015 0.000 0.951 310 E CA 0.074 56.465 56.400 -0.015 0.000 0.997 310 E CB 0.379 30.071 29.700 -0.013 0.000 1.025 310 E HN 0.206 nan 8.360 nan 0.000 0.500 311 K N 0.826 121.219 120.400 -0.012 0.000 2.062 311 K HA 0.141 4.461 4.320 0.000 0.000 0.205 311 K C 0.804 177.396 176.600 -0.013 0.000 1.051 311 K CA 0.907 57.188 56.287 -0.011 0.000 0.941 311 K CB 0.023 32.518 32.500 -0.007 0.000 0.719 311 K HN 0.035 nan 8.250 nan 0.000 0.440 312 A N 1.943 124.754 122.820 -0.015 0.000 2.409 312 A HA 0.218 4.538 4.320 0.000 0.000 0.262 312 A C 0.463 178.028 177.584 -0.031 0.000 1.113 312 A CA -0.344 51.683 52.037 -0.017 0.000 0.790 312 A CB 0.225 19.218 19.000 -0.012 0.000 1.046 312 A HN 0.346 nan 8.150 nan 0.000 0.496 313 T N 0.150 114.683 114.554 -0.034 0.000 2.769 313 T HA 0.465 4.815 4.350 0.000 0.000 0.258 313 T C 1.240 175.889 174.700 -0.084 0.000 1.008 313 T CA -0.378 61.687 62.100 -0.058 0.000 1.021 313 T CB -0.147 68.693 68.868 -0.046 0.000 1.788 313 T HN 0.258 nan 8.240 nan 0.000 0.577 314 L N 0.421 121.571 121.223 -0.122 0.000 2.131 314 L HA 0.010 4.350 4.340 0.000 0.000 0.210 314 L C 2.924 179.794 176.870 -0.001 0.000 1.092 314 L CA 1.415 56.147 54.840 -0.181 0.000 0.759 314 L CB -0.583 41.346 42.059 -0.218 0.000 0.903 314 L HN 0.698 nan 8.230 nan 0.000 0.435 315 E N 0.439 120.647 120.200 0.014 0.000 2.077 315 E HA -0.216 4.134 4.350 0.000 0.000 0.193 315 E C 1.650 178.283 176.600 0.056 0.000 0.989 315 E CA 1.361 57.790 56.400 0.048 0.000 0.800 315 E CB -0.029 29.686 29.700 0.025 0.000 0.746 315 E HN 0.367 nan 8.360 nan 0.000 0.452 316 D N -0.439 119.981 120.400 0.034 0.000 2.347 316 D HA -0.053 4.587 4.640 0.000 0.000 0.215 316 D C -0.192 176.142 176.300 0.058 0.000 0.976 316 D CA 0.169 54.190 54.000 0.035 0.000 0.884 316 D CB 0.152 40.961 40.800 0.015 0.000 0.915 316 D HN 0.140 nan 8.370 nan 0.000 0.526 317 L N 0.963 122.242 121.223 0.093 0.000 2.349 317 L HA 0.281 4.621 4.340 0.000 0.000 0.275 317 L C 1.311 178.298 176.870 0.196 0.000 1.115 317 L CA -0.174 54.762 54.840 0.159 0.000 0.820 317 L CB 1.067 43.255 42.059 0.215 0.000 1.135 317 L HN -0.175 nan 8.230 nan 0.000 0.445 318 G N 2.604 111.488 108.800 0.139 0.000 2.606 318 G HA2 0.441 4.401 3.960 0.000 0.000 0.252 318 G HA3 0.441 4.401 3.960 0.000 0.000 0.252 318 G C -0.674 174.253 174.900 0.046 0.000 1.206 318 G CA -0.330 44.819 45.100 0.082 0.000 0.861 318 G HN 0.587 nan 8.290 nan 0.000 0.561 319 Q N -1.105 118.673 119.800 -0.037 0.000 2.345 319 Q HA 0.604 4.944 4.340 0.000 0.000 0.275 319 Q C -0.619 175.322 176.000 -0.099 0.000 1.063 319 Q CA -0.724 54.987 55.803 -0.153 0.000 0.819 319 Q CB 2.525 31.105 28.738 -0.264 0.000 1.356 319 Q HN 0.825 nan 8.270 nan 0.000 0.418 320 A N 1.173 123.927 122.820 -0.110 0.000 2.564 320 A HA 0.499 4.820 4.320 0.000 0.000 0.288 320 A C -0.277 177.262 177.584 -0.075 0.000 1.164 320 A CA -0.535 51.464 52.037 -0.063 0.000 0.712 320 A CB 1.611 20.598 19.000 -0.022 0.000 1.303 320 A HN 0.630 nan 8.150 nan 0.000 0.418 321 K N -0.340 120.032 120.400 -0.047 0.000 2.262 321 K HA 0.151 4.471 4.320 0.000 0.000 0.200 321 K C 0.325 176.908 176.600 -0.027 0.000 1.049 321 K CA 0.839 57.101 56.287 -0.042 0.000 0.979 321 K CB 0.158 32.640 32.500 -0.030 0.000 0.773 321 K HN 0.627 nan 8.250 nan 0.000 0.474 322 R N 0.014 120.504 120.500 -0.016 0.000 2.633 322 R HA 0.191 4.531 4.340 0.000 0.000 0.255 322 R C -1.791 174.511 176.300 0.003 0.000 1.106 322 R CA -0.542 55.555 56.100 -0.004 0.000 0.959 322 R CB 1.771 32.069 30.300 -0.003 0.000 1.259 322 R HN -0.062 nan 8.270 nan 0.000 0.453 323 V N 0.654 120.575 119.914 0.013 0.000 2.656 323 V HA 0.765 4.885 4.120 0.000 0.000 0.307 323 V C -0.862 175.243 176.094 0.018 0.000 1.051 323 V CA -0.774 61.536 62.300 0.017 0.000 0.893 323 V CB 1.945 33.789 31.823 0.034 0.000 0.999 323 V HN 0.393 nan 8.190 nan 0.000 0.426 324 V N 5.825 125.740 119.914 0.002 0.000 2.409 324 V HA 0.544 4.664 4.120 0.000 0.000 0.291 324 V C -0.201 175.891 176.094 -0.004 0.000 1.020 324 V CA -0.281 62.024 62.300 0.008 0.000 0.848 324 V CB 1.439 33.262 31.823 0.001 0.000 0.990 324 V HN 0.830 nan 8.190 nan 0.000 0.430 325 I N 4.837 125.436 120.570 0.047 0.000 2.378 325 I HA 0.442 4.612 4.170 0.000 0.000 0.291 325 I C 0.244 176.435 176.117 0.123 0.000 0.992 325 I CA -0.206 61.136 61.300 0.071 0.000 1.154 325 I CB 1.484 39.586 38.000 0.170 0.000 1.315 325 I HN 0.531 nan 8.210 nan 0.000 0.448 326 N N 4.493 123.213 118.700 0.034 0.000 2.643 326 N HA 0.247 4.987 4.740 0.000 0.000 0.305 326 N C 0.862 176.275 175.510 -0.163 0.000 1.283 326 N CA -0.434 52.629 53.050 0.022 0.000 0.946 326 N CB 1.232 39.696 38.487 -0.038 0.000 1.149 326 N HN 0.499 nan 8.380 nan 0.000 0.600 327 K N -0.563 119.698 120.400 -0.231 0.000 2.147 327 K HA -0.132 4.188 4.320 0.000 0.000 0.205 327 K C -0.545 175.759 176.600 -0.493 0.000 1.049 327 K CA 1.846 57.789 56.287 -0.574 0.000 0.936 327 K CB 0.003 32.368 32.500 -0.224 0.000 0.722 327 K HN 0.614 nan 8.250 nan 0.000 0.446 328 D N -1.355 118.887 120.400 -0.263 0.000 2.881 328 D HA 0.110 4.750 4.640 0.000 0.000 0.325 328 D C -1.083 175.142 176.300 -0.124 0.000 1.621 328 D CA -0.437 53.461 54.000 -0.169 0.000 0.785 328 D CB 0.980 41.714 40.800 -0.110 0.000 1.233 328 D HN -0.189 nan 8.370 nan 0.000 0.447 329 T N -0.084 114.374 114.554 -0.161 0.000 3.295 329 T HA 0.479 4.829 4.350 0.000 0.000 0.331 329 T C -1.050 173.484 174.700 -0.276 0.000 1.142 329 T CA -0.476 61.505 62.100 -0.197 0.000 1.078 329 T CB 1.983 70.769 68.868 -0.137 0.000 1.150 329 T HN -0.078 nan 8.240 nan 0.000 0.465 330 T N 3.112 117.330 114.554 -0.559 0.000 2.797 330 T HA 0.669 5.019 4.350 0.000 0.000 0.279 330 T C -0.299 174.042 174.700 -0.598 0.000 0.991 330 T CA -0.593 61.142 62.100 -0.607 0.000 0.979 330 T CB 1.389 69.751 68.868 -0.843 0.000 0.943 330 T HN 0.532 nan 8.240 nan 0.000 0.444 331 T N 3.401 117.791 114.554 -0.273 0.000 2.824 331 T HA 0.568 4.918 4.350 0.000 0.000 0.282 331 T C -0.136 174.529 174.700 -0.058 0.000 0.993 331 T CA -0.541 61.469 62.100 -0.150 0.000 0.967 331 T CB 0.768 69.580 68.868 -0.093 0.000 0.960 331 T HN 0.432 nan 8.240 nan 0.000 0.441 332 I N 3.876 124.448 120.570 0.003 0.000 2.330 332 I HA 0.427 4.597 4.170 0.000 0.000 0.289 332 I C -0.438 175.692 176.117 0.021 0.000 1.001 332 I CA -0.658 60.665 61.300 0.038 0.000 1.193 332 I CB 0.950 39.007 38.000 0.094 0.000 1.345 332 I HN 0.457 nan 8.210 nan 0.000 0.461 333 I N 5.703 126.278 120.570 0.009 0.000 2.377 333 I HA 0.234 4.404 4.170 0.000 0.000 0.293 333 I C 0.016 176.131 176.117 -0.003 0.000 0.987 333 I CA -0.401 60.900 61.300 0.001 0.000 1.185 333 I CB 1.155 39.152 38.000 -0.004 0.000 1.341 333 I HN 0.573 nan 8.210 nan 0.000 0.455 334 D N 5.014 125.412 120.400 -0.004 0.000 2.927 334 D HA -0.129 4.511 4.640 0.000 0.000 0.236 334 D C 0.289 176.580 176.300 -0.015 0.000 1.163 334 D CA 0.820 54.814 54.000 -0.010 0.000 0.801 334 D CB -0.346 40.446 40.800 -0.014 0.000 0.975 334 D HN 0.820 nan 8.370 nan 0.000 0.413 335 G N 0.211 109.007 108.800 -0.007 0.000 2.432 335 G HA2 0.293 4.253 3.960 0.000 0.000 0.239 335 G HA3 0.293 4.253 3.960 0.000 0.000 0.239 335 G C 1.444 176.333 174.900 -0.019 0.000 1.291 335 G CA -0.183 44.911 45.100 -0.010 0.000 0.863 335 G HN 0.287 nan 8.290 nan 0.000 0.560 336 V N 2.648 122.544 119.914 -0.031 0.000 2.871 336 V HA 0.045 4.165 4.120 0.000 0.000 0.256 336 V C 2.234 178.317 176.094 -0.019 0.000 1.082 336 V CA 0.922 63.202 62.300 -0.034 0.000 1.105 336 V CB -0.998 30.790 31.823 -0.059 0.000 0.713 336 V HN 0.904 nan 8.190 nan 0.000 0.473 337 G N 1.287 110.080 108.800 -0.011 0.000 2.238 337 G HA2 -0.056 3.904 3.960 0.000 0.000 0.234 337 G HA3 -0.056 3.904 3.960 0.000 0.000 0.234 337 G C 0.136 175.034 174.900 -0.003 0.000 1.181 337 G CA -0.080 45.018 45.100 -0.003 0.000 0.871 337 G HN 0.314 nan 8.290 nan 0.000 0.490 338 E N 0.938 121.137 120.200 -0.001 0.000 2.438 338 E HA -0.042 4.308 4.350 0.000 0.000 0.261 338 E C 1.321 177.920 176.600 -0.002 0.000 1.103 338 E CA -0.251 56.148 56.400 -0.002 0.000 0.959 338 E CB 0.755 30.455 29.700 0.000 0.000 0.958 338 E HN 0.672 nan 8.360 nan 0.000 0.447 339 E N 1.802 122.001 120.200 -0.002 0.000 2.007 339 E HA -0.171 4.179 4.350 0.000 0.000 0.194 339 E C 1.624 178.223 176.600 -0.002 0.000 0.999 339 E CA 1.465 57.864 56.400 -0.002 0.000 0.811 339 E CB -0.072 29.626 29.700 -0.002 0.000 0.762 339 E HN 0.542 nan 8.360 nan 0.000 0.450 340 A N 0.756 123.575 122.820 -0.002 0.000 2.119 340 A HA 0.038 4.358 4.320 0.000 0.000 0.217 340 A C 2.237 179.820 177.584 -0.002 0.000 1.153 340 A CA 1.534 53.570 52.037 -0.002 0.000 0.692 340 A CB -0.329 18.670 19.000 -0.001 0.000 0.799 340 A HN 0.310 nan 8.150 nan 0.000 0.458 341 A N 0.291 123.110 122.820 -0.001 0.000 1.873 341 A HA -0.036 4.284 4.320 0.000 0.000 0.215 341 A C 2.052 179.635 177.584 -0.002 0.000 1.186 341 A CA 1.468 53.504 52.037 -0.001 0.000 0.616 341 A CB -0.500 18.500 19.000 -0.000 0.000 0.823 341 A HN 0.477 nan 8.150 nan 0.000 0.442 342 I N -0.523 120.046 120.570 -0.002 0.000 2.286 342 I HA -0.232 3.938 4.170 0.000 0.000 0.245 342 I C 2.623 178.738 176.117 -0.003 0.000 1.104 342 I CA 1.000 62.299 61.300 -0.002 0.000 1.397 342 I CB -0.368 37.632 38.000 -0.001 0.000 1.072 342 I HN 0.324 nan 8.210 nan 0.000 0.417 343 Q N 0.714 120.512 119.800 -0.003 0.000 2.170 343 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 343 Q C 2.353 178.350 176.000 -0.005 0.000 0.976 343 Q CA 1.749 57.550 55.803 -0.004 0.000 0.858 343 Q CB -0.614 28.122 28.738 -0.003 0.000 0.907 343 Q HN 0.631 nan 8.270 nan 0.000 0.433 344 G N 1.133 109.930 108.800 -0.004 0.000 2.418 344 G HA2 -0.299 3.662 3.960 0.000 0.000 0.217 344 G HA3 -0.299 3.662 3.960 0.000 0.000 0.217 344 G C 1.582 176.478 174.900 -0.006 0.000 1.158 344 G CA 0.852 45.949 45.100 -0.005 0.000 0.771 344 G HN 0.294 nan 8.290 nan 0.000 0.545 345 R N -0.117 120.379 120.500 -0.007 0.000 2.075 345 R HA -0.010 4.330 4.340 0.000 0.000 0.232 345 R C 2.595 178.889 176.300 -0.011 0.000 1.126 345 R CA 1.304 57.398 56.100 -0.009 0.000 0.963 345 R CB -0.385 29.910 30.300 -0.010 0.000 0.858 345 R HN 0.219 nan 8.270 nan 0.000 0.435 346 V N 1.123 121.032 119.914 -0.009 0.000 2.332 346 V HA -0.249 3.871 4.120 0.000 0.000 0.248 346 V C 2.466 178.554 176.094 -0.010 0.000 1.055 346 V CA 1.954 64.248 62.300 -0.010 0.000 1.038 346 V CB -0.848 30.971 31.823 -0.008 0.000 0.651 346 V HN 0.569 nan 8.190 nan 0.000 0.450 347 A N -0.647 122.168 122.820 -0.009 0.000 1.933 347 A HA -0.299 4.021 4.320 0.000 0.000 0.218 347 A C 2.185 179.763 177.584 -0.009 0.000 1.175 347 A CA 2.032 54.065 52.037 -0.008 0.000 0.628 347 A CB -0.453 18.543 19.000 -0.007 0.000 0.814 347 A HN 0.648 nan 8.150 nan 0.000 0.444 348 Q N -0.456 119.338 119.800 -0.010 0.000 2.046 348 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 348 Q C 1.966 177.957 176.000 -0.014 0.000 0.975 348 Q CA 1.636 57.432 55.803 -0.011 0.000 0.836 348 Q CB -0.343 28.387 28.738 -0.012 0.000 0.896 348 Q HN 0.756 nan 8.270 nan 0.000 0.428 349 I N 0.222 120.782 120.570 -0.016 0.000 2.394 349 I HA -0.234 3.937 4.170 0.000 0.000 0.251 349 I C 2.199 178.305 176.117 -0.019 0.000 1.136 349 I CA 1.023 62.311 61.300 -0.020 0.000 1.425 349 I CB -0.183 37.803 38.000 -0.024 0.000 1.079 349 I HN 0.087 nan 8.210 nan 0.000 0.425 350 R N 0.212 120.702 120.500 -0.016 0.000 2.189 350 R HA -0.163 4.177 4.340 0.000 0.000 0.218 350 R C 2.238 178.531 176.300 -0.012 0.000 1.074 350 R CA 0.760 56.852 56.100 -0.014 0.000 0.991 350 R CB -0.139 30.154 30.300 -0.012 0.000 0.883 350 R HN 0.246 nan 8.270 nan 0.000 0.457 351 Q N 0.880 120.673 119.800 -0.011 0.000 2.172 351 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 351 Q C 1.561 177.555 176.000 -0.010 0.000 0.964 351 Q CA 1.589 57.386 55.803 -0.010 0.000 0.855 351 Q CB 0.224 28.957 28.738 -0.009 0.000 0.918 351 Q HN 0.337 nan 8.270 nan 0.000 0.444 352 Q N -0.670 119.122 119.800 -0.013 0.000 2.311 352 Q HA 0.020 4.360 4.340 0.000 0.000 0.203 352 Q C 1.909 177.900 176.000 -0.015 0.000 0.954 352 Q CA 0.806 56.600 55.803 -0.014 0.000 0.885 352 Q CB 0.134 28.861 28.738 -0.018 0.000 0.963 352 Q HN 0.435 nan 8.270 nan 0.000 0.471 353 I N 0.988 121.548 120.570 -0.016 0.000 2.179 353 I HA -0.267 3.903 4.170 0.000 0.000 0.242 353 I C 1.693 177.804 176.117 -0.010 0.000 1.088 353 I CA 1.375 62.665 61.300 -0.017 0.000 1.357 353 I CB -0.099 37.891 38.000 -0.018 0.000 1.051 353 I HN 0.185 nan 8.210 nan 0.000 0.409 354 E N 0.396 120.591 120.200 -0.008 0.000 2.274 354 E HA -0.158 4.192 4.350 0.000 0.000 0.194 354 E C 1.566 178.164 176.600 -0.004 0.000 0.996 354 E CA 0.657 57.054 56.400 -0.005 0.000 0.840 354 E CB 0.011 29.707 29.700 -0.005 0.000 0.772 354 E HN 0.493 nan 8.360 nan 0.000 0.491 355 E N 0.304 120.501 120.200 -0.005 0.000 2.474 355 E HA 0.150 4.500 4.350 0.000 0.000 0.195 355 E C -0.084 176.516 176.600 -0.001 0.000 1.039 355 E CA -0.296 56.102 56.400 -0.003 0.000 0.881 355 E CB 0.628 30.325 29.700 -0.004 0.000 0.970 355 E HN 0.084 nan 8.360 nan 0.000 0.486 356 A N 1.317 124.136 122.820 -0.001 0.000 2.366 356 A HA 0.171 4.491 4.320 0.000 0.000 0.272 356 A C 1.021 178.611 177.584 0.010 0.000 1.135 356 A CA -0.266 51.773 52.037 0.003 0.000 0.804 356 A CB 0.209 19.208 19.000 -0.002 0.000 1.064 356 A HN 0.136 nan 8.150 nan 0.000 0.499 357 T N -0.902 113.662 114.554 0.016 0.000 3.145 357 T HA 0.362 4.712 4.350 0.000 0.000 0.255 357 T C 0.410 175.127 174.700 0.028 0.000 1.039 357 T CA 0.392 62.503 62.100 0.018 0.000 0.928 357 T CB -0.205 68.672 68.868 0.015 0.000 1.029 357 T HN 0.725 nan 8.240 nan 0.000 0.554 358 S N -0.009 115.714 115.700 0.039 0.000 2.547 358 S HA 0.339 4.809 4.470 0.000 0.000 0.281 358 S C 0.180 174.820 174.600 0.066 0.000 1.118 358 S CA -0.640 57.597 58.200 0.062 0.000 0.947 358 S CB 1.503 64.760 63.200 0.095 0.000 1.053 358 S HN 0.084 nan 8.310 nan 0.000 0.482 359 D N 2.451 122.893 120.400 0.069 0.000 2.116 359 D HA -0.161 4.479 4.640 0.000 0.000 0.193 359 D C 1.355 177.700 176.300 0.074 0.000 0.998 359 D CA 1.793 55.828 54.000 0.060 0.000 0.836 359 D CB -0.299 40.538 40.800 0.061 0.000 0.951 359 D HN 0.775 nan 8.370 nan 0.000 0.449 360 Y N 2.048 122.350 120.300 0.003 0.000 2.128 360 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 360 Y C 1.967 177.866 175.900 -0.002 0.000 1.154 360 Y CA 1.799 59.901 58.100 0.004 0.000 1.149 360 Y CB -0.159 38.305 38.460 0.008 0.000 0.976 360 Y HN -0.130 nan 8.280 nan 0.000 0.505 361 D N -0.084 120.368 120.400 0.087 0.000 2.133 361 D HA -0.224 4.416 4.640 0.000 0.000 0.195 361 D C 2.280 178.525 176.300 -0.092 0.000 0.997 361 D CA 1.551 55.545 54.000 -0.011 0.000 0.840 361 D CB -0.276 40.556 40.800 0.054 0.000 0.947 361 D HN 0.385 nan 8.370 nan 0.000 0.452 362 R N 0.715 121.183 120.500 -0.054 0.000 2.062 362 R HA -0.129 4.211 4.340 0.000 0.000 0.231 362 R C 2.181 178.430 176.300 -0.084 0.000 1.136 362 R CA 1.328 57.396 56.100 -0.053 0.000 0.948 362 R CB 0.062 30.348 30.300 -0.023 0.000 0.845 362 R HN 0.139 nan 8.270 nan 0.000 0.430 363 E N 0.028 120.162 120.200 -0.109 0.000 2.118 363 E HA -0.197 4.153 4.350 0.000 0.000 0.195 363 E C 1.944 178.447 176.600 -0.162 0.000 0.992 363 E CA 1.137 57.464 56.400 -0.121 0.000 0.804 363 E CB 0.119 29.747 29.700 -0.121 0.000 0.741 363 E HN 0.129 nan 8.360 nan 0.000 0.458 364 K N 0.393 120.639 120.400 -0.258 0.000 2.103 364 K HA -0.064 4.257 4.320 0.000 0.000 0.204 364 K C 2.188 178.702 176.600 -0.143 0.000 1.052 364 K CA 0.770 56.907 56.287 -0.251 0.000 0.945 364 K CB -0.214 32.058 32.500 -0.380 0.000 0.722 364 K HN 0.197 nan 8.250 nan 0.000 0.443 365 L N 0.614 121.767 121.223 -0.117 0.000 2.056 365 L HA -0.165 4.175 4.340 0.000 0.000 0.207 365 L C 2.506 179.341 176.870 -0.058 0.000 1.078 365 L CA 1.217 56.012 54.840 -0.075 0.000 0.749 365 L CB -0.308 41.716 42.059 -0.059 0.000 0.901 365 L HN 0.146 nan 8.230 nan 0.000 0.433 366 Q N -0.508 119.257 119.800 -0.058 0.000 2.297 366 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 366 Q C 2.076 178.053 176.000 -0.039 0.000 0.962 366 Q CA 0.890 56.668 55.803 -0.042 0.000 0.879 366 Q CB 0.113 28.829 28.738 -0.037 0.000 0.947 366 Q HN 0.388 nan 8.270 nan 0.000 0.462 367 E N 0.171 120.340 120.200 -0.051 0.000 2.106 367 E HA -0.176 4.174 4.350 0.000 0.000 0.192 367 E C 1.714 178.298 176.600 -0.027 0.000 0.984 367 E CA 0.665 57.042 56.400 -0.039 0.000 0.806 367 E CB 0.235 29.903 29.700 -0.053 0.000 0.750 367 E HN 0.258 nan 8.360 nan 0.000 0.458 368 R N 0.060 120.539 120.500 -0.035 0.000 2.090 368 R HA -0.087 4.254 4.340 0.000 0.000 0.228 368 R C 2.562 178.851 176.300 -0.018 0.000 1.110 368 R CA 1.343 57.427 56.100 -0.027 0.000 0.973 368 R CB -0.242 30.035 30.300 -0.039 0.000 0.869 368 R HN 0.213 nan 8.270 nan 0.000 0.440 369 V N -1.721 118.181 119.914 -0.020 0.000 2.548 369 V HA 0.011 4.131 4.120 0.000 0.000 0.249 369 V C 2.378 178.466 176.094 -0.009 0.000 1.055 369 V CA 1.476 63.767 62.300 -0.014 0.000 1.065 369 V CB -0.925 30.888 31.823 -0.016 0.000 0.681 369 V HN 0.169 nan 8.190 nan 0.000 0.462 370 A N 0.796 123.611 122.820 -0.010 0.000 1.908 370 A HA -0.221 4.099 4.320 0.000 0.000 0.218 370 A C 2.346 179.931 177.584 0.002 0.000 1.181 370 A CA 2.400 54.434 52.037 -0.005 0.000 0.627 370 A CB -0.563 18.433 19.000 -0.007 0.000 0.818 370 A HN 0.614 nan 8.150 nan 0.000 0.445 371 K N -1.207 119.197 120.400 0.007 0.000 2.001 371 K HA -0.047 4.273 4.320 0.000 0.000 0.208 371 K C 1.976 178.586 176.600 0.018 0.000 1.048 371 K CA 1.320 57.618 56.287 0.020 0.000 0.932 371 K CB -0.334 32.186 32.500 0.033 0.000 0.715 371 K HN 0.357 nan 8.250 nan 0.000 0.437 372 L N 0.835 122.064 121.223 0.010 0.000 1.973 372 L HA -0.051 4.289 4.340 0.000 0.000 0.208 372 L C 2.032 178.905 176.870 0.005 0.000 1.073 372 L CA 1.929 56.774 54.840 0.008 0.000 0.746 372 L CB -0.743 41.316 42.059 0.000 0.000 0.891 372 L HN 0.131 nan 8.230 nan 0.000 0.433 373 A N -1.088 121.733 122.820 0.001 0.000 2.206 373 A HA 0.146 4.466 4.320 0.000 0.000 0.211 373 A C 2.124 179.708 177.584 0.000 0.000 1.158 373 A CA 0.908 52.945 52.037 -0.001 0.000 0.761 373 A CB -1.183 17.815 19.000 -0.003 0.000 0.801 373 A HN 0.551 nan 8.150 nan 0.000 0.473 374 G N -0.498 108.303 108.800 0.002 0.000 2.395 374 G HA2 0.362 4.322 3.960 0.000 0.000 0.214 374 G HA3 0.362 4.322 3.960 0.000 0.000 0.214 374 G C 1.164 176.065 174.900 0.002 0.000 1.177 374 G CA 0.658 45.759 45.100 0.001 0.000 0.794 374 G HN 1.640 nan 8.290 nan 0.000 0.532 375 G N -1.709 107.094 108.800 0.005 0.000 2.693 375 G HA2 0.032 3.992 3.960 0.000 0.000 0.226 375 G HA3 0.032 3.992 3.960 0.000 0.000 0.226 375 G C -0.731 174.171 174.900 0.003 0.000 1.354 375 G CA -0.235 44.868 45.100 0.005 0.000 0.873 375 G HN 1.101 nan 8.290 nan 0.000 0.562 376 V N 0.287 120.202 119.914 0.001 0.000 2.623 376 V HA 0.714 4.834 4.120 0.000 0.000 0.304 376 V C 0.645 176.736 176.094 -0.005 0.000 1.054 376 V CA -0.042 62.256 62.300 -0.003 0.000 0.882 376 V CB 1.502 33.324 31.823 -0.002 0.000 1.002 376 V HN 2.151 nan 8.190 nan 0.000 0.424 377 A N 4.699 127.515 122.820 -0.008 0.000 2.320 377 A HA 0.717 5.037 4.320 0.000 0.000 0.287 377 A C -0.463 177.116 177.584 -0.009 0.000 1.181 377 A CA -0.270 51.762 52.037 -0.008 0.000 0.831 377 A CB 0.628 19.623 19.000 -0.009 0.000 1.102 377 A HN 0.755 nan 8.150 nan 0.000 0.513 378 V N 5.076 124.986 119.914 -0.007 0.000 2.357 378 V HA 0.278 4.398 4.120 0.000 0.000 0.284 378 V C -0.064 176.027 176.094 -0.005 0.000 1.018 378 V CA -0.167 62.129 62.300 -0.006 0.000 0.841 378 V CB 0.999 32.819 31.823 -0.005 0.000 0.991 378 V HN 0.731 nan 8.190 nan 0.000 0.437 379 I N 5.277 125.844 120.570 -0.004 0.000 2.342 379 I HA 0.383 4.553 4.170 0.000 0.000 0.291 379 I C 0.255 176.371 176.117 -0.001 0.000 1.010 379 I CA -0.335 60.964 61.300 -0.002 0.000 1.308 379 I CB 0.829 38.828 38.000 -0.001 0.000 1.400 379 I HN 0.479 nan 8.210 nan 0.000 0.488 380 K N 5.925 126.324 120.400 -0.001 0.000 2.235 380 K HA 0.516 4.836 4.320 0.000 0.000 0.266 380 K C -1.010 175.591 176.600 0.001 0.000 0.980 380 K CA -0.752 55.535 56.287 0.000 0.000 0.849 380 K CB 2.428 34.928 32.500 -0.001 0.000 1.098 380 K HN 0.310 nan 8.250 nan 0.000 0.445 381 V N 2.664 122.579 119.914 0.002 0.000 2.385 381 V HA 0.254 4.374 4.120 0.000 0.000 0.269 381 V C 0.716 176.811 176.094 0.002 0.000 1.043 381 V CA -0.646 61.655 62.300 0.002 0.000 0.906 381 V CB 1.049 32.875 31.823 0.004 0.000 0.995 381 V HN 0.915 nan 8.190 nan 0.000 0.467 382 G N 3.296 112.096 108.800 0.001 0.000 2.451 382 G HA2 0.786 4.746 3.960 0.000 0.000 0.303 382 G HA3 0.786 4.746 3.960 0.000 0.000 0.303 382 G C -0.408 174.492 174.900 0.000 0.000 1.166 382 G CA 0.198 45.298 45.100 0.000 0.000 0.884 382 G HN 1.216 nan 8.290 nan 0.000 0.514 383 A N -0.549 122.271 122.820 0.000 0.000 2.564 383 A HA 0.766 5.086 4.320 0.000 0.000 0.291 383 A C 0.748 178.332 177.584 -0.000 0.000 1.102 383 A CA 0.373 52.410 52.037 -0.000 0.000 0.660 383 A CB 0.482 19.482 19.000 -0.000 0.000 1.283 383 A HN 1.772 nan 8.150 nan 0.000 0.430 384 A N -0.398 122.422 122.820 -0.001 0.000 1.930 384 A HA 0.434 4.754 4.320 0.000 0.000 0.215 384 A C 1.185 178.768 177.584 -0.000 0.000 1.176 384 A CA 2.280 54.317 52.037 -0.001 0.000 0.632 384 A CB -0.516 18.483 19.000 -0.001 0.000 0.819 384 A HN 2.037 nan 8.150 nan 0.000 0.445 385 T N -4.450 110.104 114.554 -0.000 0.000 2.906 385 T HA 0.480 4.830 4.350 0.000 0.000 0.295 385 T C 0.325 175.025 174.700 0.000 0.000 1.075 385 T CA -0.089 62.011 62.100 -0.000 0.000 1.005 385 T CB 1.947 70.815 68.868 -0.000 0.000 1.136 385 T HN 0.205 nan 8.240 nan 0.000 0.498 386 E N 0.238 120.439 120.200 0.001 0.000 2.153 386 E HA -0.132 4.218 4.350 0.000 0.000 0.194 386 E C 1.884 178.484 176.600 0.001 0.000 0.988 386 E CA 1.161 57.562 56.400 0.001 0.000 0.811 386 E CB -0.188 29.513 29.700 0.002 0.000 0.746 386 E HN 0.565 nan 8.360 nan 0.000 0.466 387 V N 1.217 121.131 119.914 0.000 0.000 2.255 387 V HA -0.293 3.827 4.120 0.000 0.000 0.247 387 V C 2.067 178.160 176.094 -0.001 0.000 1.051 387 V CA 2.296 64.596 62.300 -0.000 0.000 1.018 387 V CB -0.638 31.184 31.823 -0.001 0.000 0.641 387 V HN 0.281 nan 8.190 nan 0.000 0.445 388 E N -0.559 119.640 120.200 -0.001 0.000 2.110 388 E HA -0.214 4.136 4.350 0.000 0.000 0.193 388 E C 2.197 178.797 176.600 -0.001 0.000 0.988 388 E CA 1.319 57.718 56.400 -0.001 0.000 0.804 388 E CB -0.231 29.468 29.700 -0.002 0.000 0.745 388 E HN 0.434 nan 8.360 nan 0.000 0.458 389 M N 1.176 120.776 119.600 0.000 0.000 2.067 389 M HA -0.163 4.317 4.480 0.000 0.000 0.260 389 M C 1.725 178.026 176.300 0.002 0.000 1.069 389 M CA 1.619 56.919 55.300 0.001 0.000 1.117 389 M CB -0.193 32.408 32.600 0.001 0.000 1.334 389 M HN -0.110 nan 8.290 nan 0.000 0.407 390 K N 0.070 120.471 120.400 0.002 0.000 2.097 390 K HA -0.162 4.158 4.320 0.000 0.000 0.206 390 K C 1.937 178.537 176.600 0.001 0.000 1.049 390 K CA 1.029 57.317 56.287 0.002 0.000 0.933 390 K CB -0.598 31.903 32.500 0.002 0.000 0.717 390 K HN 0.439 nan 8.250 nan 0.000 0.442 391 E N 1.705 121.904 120.200 -0.001 0.000 2.028 391 E HA -0.171 4.179 4.350 0.000 0.000 0.191 391 E C 2.011 178.610 176.600 -0.001 0.000 0.988 391 E CA 1.252 57.650 56.400 -0.002 0.000 0.799 391 E CB 0.063 29.761 29.700 -0.004 0.000 0.755 391 E HN 0.201 nan 8.360 nan 0.000 0.447 392 K N 0.922 121.322 120.400 -0.000 0.000 2.026 392 K HA -0.195 4.126 4.320 0.000 0.000 0.208 392 K C 2.358 178.960 176.600 0.004 0.000 1.048 392 K CA 1.746 58.033 56.287 0.001 0.000 0.929 392 K CB -0.165 32.336 32.500 0.001 0.000 0.713 392 K HN -0.067 nan 8.250 nan 0.000 0.439 393 K N 0.277 120.680 120.400 0.005 0.000 2.044 393 K HA -0.208 4.112 4.320 0.000 0.000 0.210 393 K C 1.935 178.541 176.600 0.011 0.000 1.049 393 K CA 1.590 57.882 56.287 0.008 0.000 0.927 393 K CB -0.282 32.222 32.500 0.008 0.000 0.713 393 K HN 0.239 nan 8.250 nan 0.000 0.443 394 A N 1.316 124.140 122.820 0.007 0.000 1.908 394 A HA -0.179 4.141 4.320 0.000 0.000 0.218 394 A C 2.132 179.719 177.584 0.005 0.000 1.181 394 A CA 1.707 53.746 52.037 0.004 0.000 0.627 394 A CB -0.535 18.463 19.000 -0.003 0.000 0.818 394 A HN 0.384 nan 8.150 nan 0.000 0.445 395 R N -0.849 119.653 120.500 0.004 0.000 2.115 395 R HA -0.048 4.292 4.340 0.000 0.000 0.230 395 R C 2.027 178.335 176.300 0.014 0.000 1.111 395 R CA 1.275 57.377 56.100 0.005 0.000 0.976 395 R CB -0.412 29.889 30.300 0.001 0.000 0.870 395 R HN 0.422 nan 8.270 nan 0.000 0.445 396 V N 1.022 120.945 119.914 0.016 0.000 2.270 396 V HA -0.226 3.894 4.120 0.000 0.000 0.245 396 V C 1.981 178.100 176.094 0.040 0.000 1.043 396 V CA 1.760 64.073 62.300 0.022 0.000 1.014 396 V CB -0.410 31.422 31.823 0.016 0.000 0.645 396 V HN 0.327 nan 8.190 nan 0.000 0.447 397 E N -0.247 119.982 120.200 0.048 0.000 2.070 397 E HA -0.291 4.059 4.350 0.000 0.000 0.197 397 E C 2.102 178.791 176.600 0.149 0.000 1.004 397 E CA 1.699 58.154 56.400 0.091 0.000 0.805 397 E CB -0.202 29.541 29.700 0.070 0.000 0.744 397 E HN 0.547 nan 8.360 nan 0.000 0.451 398 D N -0.366 120.075 120.400 0.068 0.000 2.117 398 D HA -0.100 4.540 4.640 0.000 0.000 0.198 398 D C 1.902 178.245 176.300 0.073 0.000 0.982 398 D CA 1.183 55.204 54.000 0.036 0.000 0.828 398 D CB -0.003 40.791 40.800 -0.010 0.000 0.967 398 D HN 0.146 nan 8.370 nan 0.000 0.464 399 A N 1.216 124.069 122.820 0.055 0.000 1.933 399 A HA -0.126 4.194 4.320 0.000 0.000 0.218 399 A C 2.196 179.817 177.584 0.060 0.000 1.175 399 A CA 0.624 52.689 52.037 0.047 0.000 0.628 399 A CB -0.573 18.442 19.000 0.026 0.000 0.814 399 A HN 0.253 nan 8.150 nan 0.000 0.444 400 L N -0.166 121.099 121.223 0.071 0.000 1.989 400 L HA -0.217 4.123 4.340 0.000 0.000 0.211 400 L C 2.396 179.283 176.870 0.028 0.000 1.071 400 L CA 2.327 57.187 54.840 0.035 0.000 0.749 400 L CB -1.545 40.521 42.059 0.012 0.000 0.890 400 L HN 0.549 nan 8.230 nan 0.000 0.431 401 H N -0.628 118.439 119.070 -0.004 0.000 2.289 401 H HA -0.178 4.378 4.556 0.000 0.000 0.296 401 H C 2.021 177.349 175.328 -0.001 0.000 1.091 401 H CA 1.648 57.694 56.048 -0.003 0.000 1.274 401 H CB 0.056 29.815 29.762 -0.005 0.000 1.364 401 H HN 0.445 nan 8.280 nan 0.000 0.490 402 A N 0.413 123.315 122.820 0.137 0.000 1.933 402 A HA -0.158 4.162 4.320 0.000 0.000 0.218 402 A C 2.590 180.200 177.584 0.043 0.000 1.175 402 A CA 2.096 54.175 52.037 0.071 0.000 0.628 402 A CB -0.743 18.287 19.000 0.049 0.000 0.814 402 A HN 0.380 nan 8.150 nan 0.000 0.444 403 T N -0.681 113.893 114.554 0.033 0.000 2.851 403 T HA -0.057 4.293 4.350 0.000 0.000 0.262 403 T C 2.062 176.766 174.700 0.007 0.000 1.043 403 T CA 1.083 63.193 62.100 0.016 0.000 1.140 403 T CB -0.186 68.688 68.868 0.010 0.000 0.872 403 T HN 0.461 nan 8.240 nan 0.000 0.446 404 R N 1.138 121.637 120.500 -0.002 0.000 2.081 404 R HA 0.007 4.347 4.340 0.000 0.000 0.235 404 R C 2.765 179.065 176.300 0.001 0.000 1.131 404 R CA 1.333 57.425 56.100 -0.014 0.000 0.960 404 R CB -0.519 29.754 30.300 -0.044 0.000 0.856 404 R HN 0.359 nan 8.270 nan 0.000 0.436 405 A N 1.178 124.007 122.820 0.016 0.000 1.933 405 A HA -0.080 4.241 4.320 0.000 0.000 0.218 405 A C 2.321 179.917 177.584 0.020 0.000 1.175 405 A CA 1.661 53.713 52.037 0.025 0.000 0.628 405 A CB -0.406 18.618 19.000 0.041 0.000 0.814 405 A HN 0.391 nan 8.150 nan 0.000 0.444 406 A N -0.847 121.983 122.820 0.018 0.000 2.016 406 A HA 0.146 4.466 4.320 0.000 0.000 0.217 406 A C 2.078 179.668 177.584 0.011 0.000 1.162 406 A CA 1.411 53.457 52.037 0.015 0.000 0.662 406 A CB -0.525 18.484 19.000 0.014 0.000 0.812 406 A HN 0.339 nan 8.150 nan 0.000 0.450 407 V N -0.043 119.876 119.914 0.008 0.000 2.719 407 V HA -0.175 3.945 4.120 0.000 0.000 0.252 407 V C 2.252 178.349 176.094 0.005 0.000 1.065 407 V CA 1.998 64.301 62.300 0.005 0.000 1.086 407 V CB -0.562 31.261 31.823 0.001 0.000 0.700 407 V HN 0.621 nan 8.190 nan 0.000 0.467 408 E N -0.047 120.157 120.200 0.007 0.000 2.051 408 E HA -0.086 4.264 4.350 0.000 0.000 0.189 408 E C 1.592 178.198 176.600 0.010 0.000 0.979 408 E CA 1.066 57.471 56.400 0.008 0.000 0.803 408 E CB 0.102 29.808 29.700 0.010 0.000 0.761 408 E HN 0.609 nan 8.360 nan 0.000 0.451 409 E N -0.622 119.586 120.200 0.013 0.000 2.676 409 E HA 0.216 4.566 4.350 0.000 0.000 0.222 409 E C 0.189 176.797 176.600 0.013 0.000 0.968 409 E CA 0.095 56.503 56.400 0.013 0.000 1.090 409 E CB 1.647 31.357 29.700 0.016 0.000 1.066 409 E HN 0.235 nan 8.360 nan 0.000 0.496 410 G N 1.268 110.075 108.800 0.013 0.000 2.681 410 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 410 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 410 G C -0.276 174.632 174.900 0.015 0.000 1.353 410 G CA -0.426 44.682 45.100 0.013 0.000 0.872 410 G HN 0.467 nan 8.290 nan 0.000 0.557 411 V N -2.783 117.140 119.914 0.015 0.000 2.914 411 V HA 0.967 5.087 4.120 0.000 0.000 0.314 411 V C 0.501 176.605 176.094 0.017 0.000 1.084 411 V CA -0.081 62.228 62.300 0.015 0.000 0.963 411 V CB 1.331 33.162 31.823 0.013 0.000 1.025 411 V HN 2.367 nan 8.190 nan 0.000 0.432 412 V N -0.411 119.514 119.914 0.017 0.000 3.078 412 V HA 0.988 5.108 4.120 0.000 0.000 0.311 412 V C 0.488 176.593 176.094 0.018 0.000 1.138 412 V CA -0.721 61.591 62.300 0.020 0.000 1.007 412 V CB 1.239 33.075 31.823 0.022 0.000 1.045 412 V HN 2.034 nan 8.190 nan 0.000 0.432 413 A N 1.697 124.529 122.820 0.021 0.000 2.580 413 A HA 0.543 4.863 4.320 0.000 0.000 0.244 413 A C 1.009 178.600 177.584 0.012 0.000 1.045 413 A CA 0.871 52.917 52.037 0.015 0.000 0.761 413 A CB -0.641 18.373 19.000 0.023 0.000 0.962 413 A HN 1.973 nan 8.150 nan 0.000 0.512 414 G N 1.093 109.894 108.800 0.002 0.000 2.546 414 G HA2 0.513 4.473 3.960 0.000 0.000 0.239 414 G HA3 0.513 4.473 3.960 0.000 0.000 0.239 414 G C 1.197 176.099 174.900 0.004 0.000 1.476 414 G CA -0.023 45.078 45.100 0.002 0.000 1.064 414 G HN 2.279 nan 8.290 nan 0.000 0.561 415 G N -1.880 106.922 108.800 0.003 0.000 2.258 415 G HA2 0.229 4.189 3.960 0.000 0.000 0.274 415 G HA3 0.229 4.189 3.960 0.000 0.000 0.274 415 G C 1.435 176.353 174.900 0.030 0.000 1.021 415 G CA 1.258 46.366 45.100 0.013 0.000 0.798 415 G HN 2.446 nan 8.290 nan 0.000 0.507 416 G N -2.793 106.021 108.800 0.024 0.000 2.143 416 G HA2 -0.072 3.888 3.960 0.000 0.000 0.248 416 G HA3 -0.072 3.888 3.960 0.000 0.000 0.248 416 G C 1.576 176.495 174.900 0.032 0.000 0.991 416 G CA 1.696 46.812 45.100 0.027 0.000 0.689 416 G HN 2.221 nan 8.290 nan 0.000 0.522 417 V N -3.188 116.747 119.914 0.034 0.000 3.125 417 V HA 0.601 4.721 4.120 0.000 0.000 0.249 417 V C 2.667 178.787 176.094 0.042 0.000 1.113 417 V CA 1.478 63.804 62.300 0.043 0.000 1.106 417 V CB -0.349 31.502 31.823 0.047 0.000 0.768 417 V HN 1.264 nan 8.190 nan 0.000 0.468 418 A N 1.317 124.157 122.820 0.035 0.000 1.883 418 A HA -0.098 4.222 4.320 0.000 0.000 0.217 418 A C 2.211 179.815 177.584 0.032 0.000 1.186 418 A CA 2.399 54.456 52.037 0.034 0.000 0.624 418 A CB -0.803 18.214 19.000 0.028 0.000 0.822 418 A HN 0.577 nan 8.150 nan 0.000 0.444 419 L N -1.028 120.212 121.223 0.029 0.000 2.012 419 L HA -0.187 4.154 4.340 0.000 0.000 0.210 419 L C 2.557 179.443 176.870 0.027 0.000 1.073 419 L CA 1.612 56.467 54.840 0.025 0.000 0.748 419 L CB -0.414 41.659 42.059 0.023 0.000 0.891 419 L HN 0.465 nan 8.230 nan 0.000 0.431 420 I N -0.450 120.139 120.570 0.032 0.000 2.252 420 I HA -0.306 3.864 4.170 0.000 0.000 0.245 420 I C 2.817 178.957 176.117 0.039 0.000 1.102 420 I CA 1.041 62.361 61.300 0.033 0.000 1.385 420 I CB 0.028 38.051 38.000 0.037 0.000 1.064 420 I HN 0.187 nan 8.210 nan 0.000 0.414 421 R N 0.157 120.685 120.500 0.047 0.000 2.075 421 R HA -0.114 4.227 4.340 0.000 0.000 0.232 421 R C 2.002 178.325 176.300 0.038 0.000 1.126 421 R CA 1.804 57.935 56.100 0.051 0.000 0.963 421 R CB -0.778 29.560 30.300 0.063 0.000 0.858 421 R HN 0.227 nan 8.270 nan 0.000 0.435 422 V N 0.816 120.749 119.914 0.032 0.000 2.427 422 V HA -0.158 3.962 4.120 0.000 0.000 0.248 422 V C 2.277 178.383 176.094 0.020 0.000 1.051 422 V CA 1.756 64.071 62.300 0.024 0.000 1.048 422 V CB -0.647 31.189 31.823 0.021 0.000 0.666 422 V HN 0.562 nan 8.190 nan 0.000 0.456 423 A N 0.701 123.533 122.820 0.020 0.000 1.858 423 A HA -0.226 4.094 4.320 0.000 0.000 0.216 423 A C 2.528 180.122 177.584 0.016 0.000 1.190 423 A CA 2.398 54.445 52.037 0.017 0.000 0.617 423 A CB -0.906 18.105 19.000 0.017 0.000 0.827 423 A HN 0.693 nan 8.150 nan 0.000 0.443 424 S N -0.346 115.366 115.700 0.020 0.000 2.474 424 S HA -0.080 4.390 4.470 0.000 0.000 0.235 424 S C 1.511 176.120 174.600 0.016 0.000 0.997 424 S CA 1.326 59.537 58.200 0.018 0.000 0.949 424 S CB -0.331 62.883 63.200 0.023 0.000 0.766 424 S HN 0.582 nan 8.310 nan 0.000 0.517 425 K N 0.511 120.921 120.400 0.017 0.000 2.525 425 K HA 0.259 4.579 4.320 0.000 0.000 0.192 425 K C 0.414 177.020 176.600 0.010 0.000 1.029 425 K CA 0.401 56.697 56.287 0.014 0.000 1.029 425 K CB -0.125 32.384 32.500 0.016 0.000 0.814 425 K HN 0.433 nan 8.250 nan 0.000 0.503 426 L N -0.328 120.901 121.223 0.010 0.000 3.218 426 L HA 0.262 4.602 4.340 0.000 0.000 0.279 426 L C 1.306 178.179 176.870 0.006 0.000 1.287 426 L CA -0.272 54.572 54.840 0.007 0.000 1.024 426 L CB 0.694 42.757 42.059 0.007 0.000 1.409 426 L HN -0.003 nan 8.230 nan 0.000 0.580 427 A N -0.404 122.420 122.820 0.006 0.000 2.015 427 A HA -0.140 4.180 4.320 0.000 0.000 0.219 427 A C 1.674 179.260 177.584 0.003 0.000 1.163 427 A CA 1.450 53.490 52.037 0.005 0.000 0.646 427 A CB -0.106 18.897 19.000 0.005 0.000 0.806 427 A HN 0.359 nan 8.150 nan 0.000 0.448 428 D N -1.018 119.384 120.400 0.003 0.000 2.354 428 D HA 0.077 4.717 4.640 0.000 0.000 0.209 428 D C 0.461 176.762 176.300 0.002 0.000 1.015 428 D CA -0.099 53.903 54.000 0.002 0.000 0.867 428 D CB -0.116 40.685 40.800 0.002 0.000 0.933 428 D HN 0.370 nan 8.370 nan 0.000 0.520 429 L N 2.400 123.624 121.223 0.002 0.000 2.584 429 L HA 0.025 4.365 4.340 0.000 0.000 0.272 429 L C 0.084 176.955 176.870 0.002 0.000 1.195 429 L CA 0.552 55.393 54.840 0.002 0.000 0.920 429 L CB 0.115 42.176 42.059 0.002 0.000 1.173 429 L HN -0.247 nan 8.230 nan 0.000 0.489 430 R N 3.420 123.921 120.500 0.001 0.000 2.892 430 R HA 0.655 4.995 4.340 0.000 0.000 0.265 430 R C 0.142 176.443 176.300 0.001 0.000 1.025 430 R CA -0.195 55.906 56.100 0.001 0.000 0.982 430 R CB 1.389 31.689 30.300 0.001 0.000 1.185 430 R HN 0.802 nan 8.270 nan 0.000 0.484 431 G N -0.313 108.488 108.800 0.001 0.000 3.227 431 G HA2 0.116 4.076 3.960 0.000 0.000 0.171 431 G HA3 0.116 4.076 3.960 0.000 0.000 0.171 431 G C 0.183 175.083 174.900 0.001 0.000 1.463 431 G CA 0.056 45.157 45.100 0.001 0.000 1.016 431 G HN 0.417 nan 8.290 nan 0.000 0.594 432 Q N -0.766 119.035 119.800 0.001 0.000 2.322 432 Q HA 0.165 4.505 4.340 0.000 0.000 0.250 432 Q C -0.109 175.891 176.000 0.001 0.000 0.853 432 Q CA 0.233 56.037 55.803 0.001 0.000 0.951 432 Q CB 0.734 29.472 28.738 0.001 0.000 1.114 432 Q HN 0.705 nan 8.270 nan 0.000 0.523 433 N N -1.742 116.959 118.700 0.001 0.000 2.732 433 N HA 0.139 4.879 4.740 0.000 0.000 0.259 433 N C 0.041 175.552 175.510 0.001 0.000 1.402 433 N CA -0.509 52.542 53.050 0.001 0.000 0.829 433 N CB 1.047 39.535 38.487 0.001 0.000 1.495 433 N HN -0.352 nan 8.380 nan 0.000 0.511 434 E N 0.110 120.311 120.200 0.001 0.000 2.171 434 E HA -0.183 4.167 4.350 0.000 0.000 0.197 434 E C 0.338 176.940 176.600 0.002 0.000 0.997 434 E CA 1.266 57.667 56.400 0.001 0.000 0.810 434 E CB -0.301 29.400 29.700 0.001 0.000 0.738 434 E HN 0.601 nan 8.360 nan 0.000 0.467 435 D N 0.742 121.144 120.400 0.002 0.000 2.144 435 D HA -0.141 4.499 4.640 0.000 0.000 0.199 435 D C 1.976 178.278 176.300 0.003 0.000 0.984 435 D CA 0.900 54.901 54.000 0.003 0.000 0.834 435 D CB -0.152 40.650 40.800 0.003 0.000 0.955 435 D HN 0.332 nan 8.370 nan 0.000 0.465 436 Q N 0.014 119.815 119.800 0.002 0.000 2.123 436 Q HA -0.059 4.281 4.340 0.000 0.000 0.199 436 Q C 1.797 177.798 176.000 0.002 0.000 0.966 436 Q CA 0.588 56.392 55.803 0.002 0.000 0.845 436 Q CB -0.012 28.727 28.738 0.002 0.000 0.907 436 Q HN 0.247 nan 8.270 nan 0.000 0.439 437 N N 0.454 119.155 118.700 0.002 0.000 2.084 437 N HA -0.133 4.607 4.740 0.000 0.000 0.190 437 N C 1.947 177.458 175.510 0.002 0.000 1.030 437 N CA 1.054 54.105 53.050 0.002 0.000 0.849 437 N CB -0.493 37.995 38.487 0.002 0.000 1.012 437 N HN 0.028 nan 8.380 nan 0.000 0.423 438 V N 1.030 120.946 119.914 0.003 0.000 2.255 438 V HA -0.196 3.924 4.120 0.000 0.000 0.247 438 V C 2.474 178.571 176.094 0.003 0.000 1.051 438 V CA 2.156 64.458 62.300 0.003 0.000 1.018 438 V CB -1.343 30.482 31.823 0.003 0.000 0.641 438 V HN 0.375 nan 8.190 nan 0.000 0.445 439 G N -0.365 108.437 108.800 0.004 0.000 2.440 439 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 439 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 439 G C 1.593 176.496 174.900 0.004 0.000 1.154 439 G CA 1.175 46.277 45.100 0.004 0.000 0.767 439 G HN 0.489 nan 8.290 nan 0.000 0.552 440 I N 0.236 120.808 120.570 0.003 0.000 2.163 440 I HA -0.159 4.011 4.170 0.000 0.000 0.243 440 I C 2.749 178.869 176.117 0.004 0.000 1.085 440 I CA 1.101 62.403 61.300 0.003 0.000 1.347 440 I CB -0.064 37.938 38.000 0.002 0.000 1.044 440 I HN -0.003 nan 8.210 nan 0.000 0.408 441 K N 0.425 120.827 120.400 0.004 0.000 2.057 441 K HA -0.083 4.237 4.320 0.000 0.000 0.207 441 K C 2.125 178.728 176.600 0.005 0.000 1.049 441 K CA 1.006 57.296 56.287 0.004 0.000 0.931 441 K CB -0.800 31.702 32.500 0.003 0.000 0.714 441 K HN 0.194 nan 8.250 nan 0.000 0.440 442 V N 1.716 121.633 119.914 0.005 0.000 2.255 442 V HA -0.294 3.826 4.120 0.000 0.000 0.247 442 V C 2.469 178.566 176.094 0.006 0.000 1.051 442 V CA 2.164 64.468 62.300 0.006 0.000 1.018 442 V CB -0.847 30.980 31.823 0.006 0.000 0.641 442 V HN 0.321 nan 8.190 nan 0.000 0.445 443 A N -0.462 122.362 122.820 0.006 0.000 1.902 443 A HA -0.169 4.151 4.320 0.000 0.000 0.217 443 A C 2.196 179.784 177.584 0.008 0.000 1.181 443 A CA 1.907 53.948 52.037 0.007 0.000 0.623 443 A CB -0.553 18.450 19.000 0.005 0.000 0.818 443 A HN 0.520 nan 8.150 nan 0.000 0.443 444 L N -1.273 119.954 121.223 0.007 0.000 2.093 444 L HA -0.168 4.172 4.340 0.000 0.000 0.208 444 L C 2.844 179.719 176.870 0.009 0.000 1.085 444 L CA 1.351 56.196 54.840 0.008 0.000 0.755 444 L CB -0.506 41.557 42.059 0.008 0.000 0.904 444 L HN 0.368 nan 8.230 nan 0.000 0.435 445 R N -0.029 120.475 120.500 0.008 0.000 2.115 445 R HA -0.064 4.277 4.340 0.000 0.000 0.226 445 R C 2.450 178.755 176.300 0.008 0.000 1.100 445 R CA 1.083 57.187 56.100 0.007 0.000 0.980 445 R CB -0.376 29.927 30.300 0.006 0.000 0.875 445 R HN 0.321 nan 8.270 nan 0.000 0.445 446 A N 1.282 124.107 122.820 0.009 0.000 1.940 446 A HA -0.160 4.161 4.320 0.000 0.000 0.219 446 A C 2.084 179.675 177.584 0.012 0.000 1.176 446 A CA 1.339 53.382 52.037 0.010 0.000 0.631 446 A CB -0.416 18.590 19.000 0.011 0.000 0.814 446 A HN 0.201 nan 8.150 nan 0.000 0.446 447 M N -0.597 119.010 119.600 0.013 0.000 2.549 447 M HA -0.102 4.378 4.480 0.000 0.000 0.260 447 M C 1.450 177.759 176.300 0.015 0.000 1.076 447 M CA 1.017 56.326 55.300 0.015 0.000 1.090 447 M CB -0.309 32.300 32.600 0.015 0.000 1.418 447 M HN 0.477 nan 8.290 nan 0.000 0.486 448 E N 0.525 120.733 120.200 0.013 0.000 2.299 448 E HA 0.004 4.354 4.350 0.000 0.000 0.193 448 E C 2.158 178.763 176.600 0.009 0.000 0.998 448 E CA 0.587 56.994 56.400 0.012 0.000 0.851 448 E CB 0.025 29.730 29.700 0.008 0.000 0.795 448 E HN 0.500 nan 8.360 nan 0.000 0.492 449 A N 2.403 125.228 122.820 0.009 0.000 1.883 449 A HA -0.131 4.189 4.320 0.000 0.000 0.217 449 A C -0.289 177.300 177.584 0.008 0.000 1.186 449 A CA 1.254 53.295 52.037 0.007 0.000 0.624 449 A CB -1.430 17.575 19.000 0.008 0.000 0.822 449 A HN 0.125 nan 8.150 nan 0.000 0.444 450 P HA -0.169 nan 4.420 nan 0.000 0.215 450 P C 1.774 179.082 177.300 0.013 0.000 1.157 450 P CA 1.129 64.237 63.100 0.013 0.000 0.874 450 P CB -0.090 31.619 31.700 0.016 0.000 0.790 451 L N -0.743 120.489 121.223 0.014 0.000 2.027 451 L HA -0.097 4.243 4.340 0.000 0.000 0.206 451 L C 2.433 179.304 176.870 0.002 0.000 1.074 451 L CA 1.623 56.472 54.840 0.015 0.000 0.745 451 L CB -0.405 41.666 42.059 0.019 0.000 0.898 451 L HN -0.246 nan 8.230 nan 0.000 0.433 452 R N -0.724 119.774 120.500 -0.004 0.000 2.139 452 R HA -0.241 4.099 4.340 0.000 0.000 0.243 452 R C 2.291 178.585 176.300 -0.010 0.000 1.145 452 R CA 1.678 57.770 56.100 -0.013 0.000 0.976 452 R CB -0.359 29.936 30.300 -0.009 0.000 0.866 452 R HN 0.429 nan 8.270 nan 0.000 0.449 453 Q N 1.010 120.809 119.800 -0.002 0.000 2.020 453 Q HA -0.045 4.295 4.340 0.000 0.000 0.198 453 Q C 1.887 177.890 176.000 0.004 0.000 0.974 453 Q CA 1.441 57.245 55.803 0.001 0.000 0.829 453 Q CB -0.120 28.620 28.738 0.003 0.000 0.894 453 Q HN 0.297 nan 8.270 nan 0.000 0.433 454 I N -0.427 120.149 120.570 0.010 0.000 2.118 454 I HA -0.318 3.852 4.170 0.000 0.000 0.241 454 I C 2.082 178.214 176.117 0.025 0.000 1.070 454 I CA 1.325 62.637 61.300 0.021 0.000 1.327 454 I CB -0.508 37.512 38.000 0.033 0.000 1.034 454 I HN 0.061 nan 8.210 nan 0.000 0.405 455 V N 0.629 120.549 119.914 0.009 0.000 2.407 455 V HA -0.264 3.856 4.120 0.000 0.000 0.248 455 V C 2.358 178.443 176.094 -0.014 0.000 1.055 455 V CA 1.693 63.982 62.300 -0.018 0.000 1.049 455 V CB -0.599 31.165 31.823 -0.097 0.000 0.662 455 V HN 0.376 nan 8.190 nan 0.000 0.455 456 L N 0.845 122.061 121.223 -0.012 0.000 2.056 456 L HA -0.102 4.238 4.340 0.000 0.000 0.207 456 L C 2.183 179.053 176.870 0.000 0.000 1.078 456 L CA 1.878 56.714 54.840 -0.008 0.000 0.749 456 L CB -0.858 41.196 42.059 -0.008 0.000 0.901 456 L HN 0.280 nan 8.230 nan 0.000 0.433 457 N N -0.829 117.874 118.700 0.004 0.000 2.272 457 N HA -0.184 4.556 4.740 0.000 0.000 0.185 457 N C 1.682 177.198 175.510 0.011 0.000 1.014 457 N CA 1.675 54.729 53.050 0.006 0.000 0.870 457 N CB -0.787 37.704 38.487 0.007 0.000 0.975 457 N HN 0.446 nan 8.380 nan 0.000 0.433 458 C N -0.901 118.410 119.300 0.019 0.000 2.618 458 C HA 0.319 4.779 4.460 0.000 0.000 0.264 458 C C 1.688 176.692 174.990 0.023 0.000 1.334 458 C CA 0.194 59.230 59.018 0.029 0.000 1.731 458 C CB -1.020 26.757 27.740 0.061 0.000 1.852 458 C HN 0.613 nan 8.230 nan 0.000 0.566 459 G N 1.221 110.028 108.800 0.012 0.000 2.143 459 G HA2 -0.176 3.784 3.960 0.000 0.000 0.248 459 G HA3 -0.176 3.784 3.960 0.000 0.000 0.248 459 G C -0.188 174.715 174.900 0.006 0.000 0.991 459 G CA 0.196 45.300 45.100 0.007 0.000 0.689 459 G HN 0.580 nan 8.290 nan 0.000 0.522 460 E N 0.178 120.378 120.200 0.000 0.000 2.280 460 E HA 0.413 4.763 4.350 0.000 0.000 0.261 460 E C -0.010 176.572 176.600 -0.031 0.000 1.088 460 E CA -0.729 55.662 56.400 -0.015 0.000 0.915 460 E CB 0.967 30.646 29.700 -0.035 0.000 1.141 460 E HN 0.463 nan 8.360 nan 0.000 0.433 461 E N 1.626 121.805 120.200 -0.035 0.000 2.129 461 E HA 0.075 4.425 4.350 0.000 0.000 0.283 461 E C -1.674 174.894 176.600 -0.054 0.000 1.080 461 E CA -1.724 54.656 56.400 -0.034 0.000 0.867 461 E CB 0.867 30.553 29.700 -0.023 0.000 1.056 461 E HN 0.167 nan 8.360 nan 0.000 0.404 462 P HA -0.217 nan 4.420 nan 0.000 0.216 462 P C 1.329 178.600 177.300 -0.049 0.000 1.150 462 P CA 1.168 64.236 63.100 -0.055 0.000 0.837 462 P CB 0.216 31.896 31.700 -0.033 0.000 0.786 463 S N -0.823 114.857 115.700 -0.033 0.000 2.370 463 S HA -0.146 4.324 4.470 0.000 0.000 0.226 463 S C 2.000 176.583 174.600 -0.028 0.000 1.033 463 S CA 1.689 59.875 58.200 -0.024 0.000 1.011 463 S CB -1.873 61.317 63.200 -0.017 0.000 0.852 463 S HN -0.022 nan 8.310 nan 0.000 0.457 464 V N 1.749 121.643 119.914 -0.034 0.000 2.295 464 V HA -0.117 4.003 4.120 0.000 0.000 0.246 464 V C 2.655 178.723 176.094 -0.043 0.000 1.049 464 V CA 1.596 63.876 62.300 -0.032 0.000 1.024 464 V CB -0.948 30.858 31.823 -0.028 0.000 0.648 464 V HN 0.446 nan 8.190 nan 0.000 0.447 465 V N 0.379 120.241 119.914 -0.087 0.000 2.307 465 V HA -0.208 3.912 4.120 0.000 0.000 0.245 465 V C 2.791 178.853 176.094 -0.054 0.000 1.045 465 V CA 1.880 64.100 62.300 -0.132 0.000 1.024 465 V CB -1.227 30.382 31.823 -0.356 0.000 0.651 465 V HN 0.532 nan 8.190 nan 0.000 0.449 466 A N 0.643 123.436 122.820 -0.046 0.000 1.903 466 A HA -0.373 3.947 4.320 0.000 0.000 0.219 466 A C 2.064 179.653 177.584 0.009 0.000 1.191 466 A CA 2.719 54.751 52.037 -0.009 0.000 0.638 466 A CB -1.038 17.955 19.000 -0.011 0.000 0.823 466 A HN 0.634 nan 8.150 nan 0.000 0.451 467 N N -0.707 117.993 118.700 -0.001 0.000 2.069 467 N HA -0.138 4.602 4.740 0.000 0.000 0.191 467 N C 1.677 177.194 175.510 0.012 0.000 1.031 467 N CA 2.469 55.521 53.050 0.003 0.000 0.852 467 N CB -0.438 38.045 38.487 -0.007 0.000 1.018 467 N HN 0.462 nan 8.380 nan 0.000 0.423 468 T N -0.614 113.946 114.554 0.011 0.000 2.821 468 T HA -0.059 4.291 4.350 0.000 0.000 0.267 468 T C 1.991 176.740 174.700 0.082 0.000 1.046 468 T CA 1.226 63.327 62.100 0.002 0.000 1.139 468 T CB -0.427 68.409 68.868 -0.053 0.000 0.871 468 T HN 0.029 nan 8.240 nan 0.000 0.454 469 V N 1.608 121.599 119.914 0.127 0.000 2.358 469 V HA -0.175 3.945 4.120 0.000 0.000 0.246 469 V C 2.473 178.655 176.094 0.147 0.000 1.047 469 V CA 1.496 63.902 62.300 0.177 0.000 1.035 469 V CB -0.574 31.332 31.823 0.138 0.000 0.658 469 V HN 0.447 nan 8.190 nan 0.000 0.452 470 K N 0.560 121.012 120.400 0.086 0.000 2.074 470 K HA -0.183 4.137 4.320 0.000 0.000 0.209 470 K C 2.170 178.805 176.600 0.058 0.000 1.048 470 K CA 1.692 58.017 56.287 0.062 0.000 0.926 470 K CB -0.714 31.808 32.500 0.035 0.000 0.713 470 K HN 0.572 nan 8.250 nan 0.000 0.444 471 G N 0.736 109.566 108.800 0.049 0.000 2.509 471 G HA2 -0.081 3.879 3.960 0.000 0.000 0.218 471 G HA3 -0.081 3.879 3.960 0.000 0.000 0.218 471 G C 0.723 175.624 174.900 0.002 0.000 1.124 471 G CA 0.602 45.712 45.100 0.016 0.000 0.776 471 G HN 0.378 nan 8.290 nan 0.000 0.547 472 G N -0.999 107.846 108.800 0.074 0.000 2.563 472 G HA2 0.476 4.436 3.960 0.000 0.000 0.283 472 G HA3 0.476 4.436 3.960 0.000 0.000 0.283 472 G C -0.991 173.939 174.900 0.050 0.000 1.309 472 G CA -0.412 44.698 45.100 0.018 0.000 1.022 472 G HN 0.108 nan 8.290 nan 0.000 0.501 473 D N -1.850 118.572 120.400 0.036 0.000 2.523 473 D HA 0.530 5.170 4.640 0.000 0.000 0.236 473 D C 0.917 177.280 176.300 0.106 0.000 1.094 473 D CA 0.739 54.769 54.000 0.051 0.000 0.942 473 D CB 1.978 42.775 40.800 -0.004 0.000 1.447 473 D HN 0.812 nan 8.370 nan 0.000 0.479 474 G N 1.524 110.372 108.800 0.079 0.000 2.622 474 G HA2 -0.360 3.600 3.960 0.000 0.000 0.307 474 G HA3 -0.360 3.600 3.960 0.000 0.000 0.307 474 G C 0.376 175.336 174.900 0.101 0.000 1.226 474 G CA 0.529 45.676 45.100 0.079 0.000 0.997 474 G HN 0.633 nan 8.290 nan 0.000 0.551 475 N N -0.086 118.677 118.700 0.105 0.000 2.251 475 N HA 0.324 5.064 4.740 0.000 0.000 0.217 475 N C 0.099 175.685 175.510 0.127 0.000 1.124 475 N CA -0.154 52.953 53.050 0.095 0.000 0.843 475 N CB 0.296 38.820 38.487 0.061 0.000 1.024 475 N HN 0.527 nan 8.380 nan 0.000 0.501 476 Y N 0.917 121.249 120.300 0.052 0.000 2.425 476 Y HA 0.453 5.003 4.550 0.000 0.000 0.331 476 Y C 0.644 176.612 175.900 0.112 0.000 1.157 476 Y CA 0.212 58.358 58.100 0.077 0.000 1.372 476 Y CB 0.434 38.936 38.460 0.071 0.000 1.253 476 Y HN 0.003 nan 8.280 nan 0.000 0.536 477 G N 3.621 112.100 108.800 -0.535 0.000 2.570 477 G HA2 0.133 4.093 3.960 0.000 0.000 0.310 477 G HA3 0.133 4.093 3.960 0.000 0.000 0.310 477 G C -2.410 172.347 174.900 -0.239 0.000 1.266 477 G CA -1.038 43.888 45.100 -0.291 0.000 0.825 477 G HN 0.612 nan 8.290 nan 0.000 0.483 478 Y N 2.363 122.511 120.300 -0.252 0.000 2.454 478 Y HA 0.443 4.993 4.550 0.000 0.000 0.345 478 Y C 0.667 176.350 175.900 -0.362 0.000 0.970 478 Y CA -1.045 56.756 58.100 -0.500 0.000 1.204 478 Y CB 0.587 38.853 38.460 -0.323 0.000 1.122 478 Y HN 0.469 nan 8.280 nan 0.000 0.514 479 N N 4.998 123.224 118.700 -0.790 0.000 2.406 479 N HA 0.060 4.800 4.740 0.000 0.000 0.265 479 N C 0.214 175.190 175.510 -0.889 0.000 1.203 479 N CA 0.498 53.169 53.050 -0.631 0.000 0.945 479 N CB 0.989 39.217 38.487 -0.433 0.000 1.165 479 N HN 0.873 nan 8.380 nan 0.000 0.485 480 A N 3.199 125.666 122.820 -0.587 0.000 2.278 480 A HA 0.243 4.563 4.320 0.000 0.000 0.212 480 A C 1.655 179.105 177.584 -0.223 0.000 1.213 480 A CA 0.515 52.309 52.037 -0.405 0.000 0.840 480 A CB 0.007 18.974 19.000 -0.055 0.000 0.866 480 A HN 0.769 nan 8.150 nan 0.000 0.489 481 A N -0.471 122.212 122.820 -0.228 0.000 1.973 481 A HA 0.186 4.506 4.320 0.000 0.000 0.210 481 A C 1.687 179.188 177.584 -0.138 0.000 1.200 481 A CA 1.651 53.602 52.037 -0.143 0.000 0.707 481 A CB -0.140 18.791 19.000 -0.116 0.000 0.862 481 A HN 0.671 nan 8.150 nan 0.000 0.461 482 T N -2.542 111.901 114.554 -0.185 0.000 3.393 482 T HA 0.402 4.752 4.350 0.000 0.000 0.298 482 T C -0.434 174.147 174.700 -0.199 0.000 1.004 482 T CA 0.180 62.190 62.100 -0.150 0.000 0.956 482 T CB -0.428 68.375 68.868 -0.108 0.000 1.182 482 T HN 0.432 nan 8.240 nan 0.000 0.497 483 E N 0.801 120.806 120.200 -0.325 0.000 2.369 483 E HA -0.200 4.150 4.350 0.000 0.000 0.165 483 E C -0.257 176.120 176.600 -0.372 0.000 1.622 483 E CA 0.577 56.737 56.400 -0.400 0.000 0.660 483 E CB -0.903 28.741 29.700 -0.094 0.000 1.085 483 E HN 0.793 nan 8.360 nan 0.000 0.346 484 E N 0.106 119.947 120.200 -0.598 0.000 2.446 484 E HA 0.552 4.902 4.350 0.000 0.000 0.276 484 E C -1.338 174.904 176.600 -0.597 0.000 0.969 484 E CA -0.920 55.251 56.400 -0.382 0.000 0.800 484 E CB 1.428 31.003 29.700 -0.209 0.000 1.341 484 E HN 0.168 nan 8.360 nan 0.000 0.460 485 Y N -0.476 119.769 120.300 -0.091 0.000 2.361 485 Y HA 0.662 5.212 4.550 0.000 0.000 0.337 485 Y C 0.469 176.315 175.900 -0.091 0.000 0.965 485 Y CA -0.220 57.782 58.100 -0.165 0.000 1.091 485 Y CB 2.393 40.829 38.460 -0.040 0.000 1.182 485 Y HN 0.672 nan 8.280 nan 0.000 0.450 486 G N 1.497 110.245 108.800 -0.087 0.000 2.435 486 G HA2 0.020 3.980 3.960 0.000 0.000 0.296 486 G HA3 0.020 3.980 3.960 0.000 0.000 0.296 486 G C -1.712 173.222 174.900 0.056 0.000 1.240 486 G CA -1.107 44.051 45.100 0.096 0.000 0.872 486 G HN 0.384 nan 8.290 nan 0.000 0.480 487 N N 1.438 120.194 118.700 0.094 0.000 2.416 487 N HA 0.086 4.826 4.740 0.000 0.000 0.265 487 N C 1.746 177.262 175.510 0.010 0.000 1.195 487 N CA -0.323 52.770 53.050 0.070 0.000 0.943 487 N CB 0.757 39.285 38.487 0.070 0.000 1.115 487 N HN 0.354 nan 8.380 nan 0.000 0.481 488 M N 3.300 122.896 119.600 -0.007 0.000 2.213 488 M HA -0.159 4.322 4.480 0.000 0.000 0.263 488 M C 1.537 177.826 176.300 -0.017 0.000 1.062 488 M CA 1.020 56.300 55.300 -0.033 0.000 1.105 488 M CB -0.350 32.232 32.600 -0.030 0.000 1.385 488 M HN 0.532 nan 8.290 nan 0.000 0.417 489 I N 0.271 120.842 120.570 0.002 0.000 2.202 489 I HA -0.233 3.937 4.170 0.000 0.000 0.242 489 I C 1.827 177.944 176.117 -0.000 0.000 1.091 489 I CA 1.369 62.671 61.300 0.004 0.000 1.368 489 I CB -1.650 36.358 38.000 0.013 0.000 1.058 489 I HN 0.195 nan 8.210 nan 0.000 0.410 490 D N 1.079 121.482 120.400 0.005 0.000 2.123 490 D HA -0.172 4.468 4.640 0.000 0.000 0.196 490 D C 2.236 178.530 176.300 -0.009 0.000 0.992 490 D CA 1.327 55.328 54.000 0.003 0.000 0.833 490 D CB -0.236 40.572 40.800 0.013 0.000 0.954 490 D HN 0.324 nan 8.370 nan 0.000 0.455 491 M N -0.896 118.691 119.600 -0.020 0.000 2.659 491 M HA 0.126 4.606 4.480 0.000 0.000 0.243 491 M C 1.097 177.374 176.300 -0.038 0.000 1.111 491 M CA 0.723 56.001 55.300 -0.037 0.000 1.070 491 M CB 0.321 32.884 32.600 -0.062 0.000 1.525 491 M HN 0.108 nan 8.290 nan 0.000 0.517 492 G N 2.067 110.850 108.800 -0.027 0.000 2.147 492 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 492 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 492 G C -0.075 174.807 174.900 -0.029 0.000 1.005 492 G CA -0.249 44.837 45.100 -0.024 0.000 0.713 492 G HN 0.510 nan 8.290 nan 0.000 0.515 493 I N 0.972 121.521 120.570 -0.036 0.000 2.347 493 I HA 0.567 4.737 4.170 0.000 0.000 0.283 493 I C 0.132 176.235 176.117 -0.022 0.000 1.058 493 I CA -0.915 60.363 61.300 -0.037 0.000 1.202 493 I CB 0.665 38.629 38.000 -0.060 0.000 1.386 493 I HN 0.232 nan 8.210 nan 0.000 0.475 494 L N 2.735 123.951 121.223 -0.013 0.000 2.424 494 L HA 0.768 5.108 4.340 0.000 0.000 0.258 494 L C -1.239 175.632 176.870 0.002 0.000 0.995 494 L CA -0.713 54.125 54.840 -0.003 0.000 0.821 494 L CB 1.622 43.681 42.059 0.001 0.000 1.383 494 L HN 0.064 nan 8.230 nan 0.000 0.410 495 D N 0.835 121.239 120.400 0.008 0.000 2.252 495 D HA 0.497 5.137 4.640 0.000 0.000 0.245 495 D C -2.670 173.639 176.300 0.016 0.000 1.009 495 D CA -1.275 52.732 54.000 0.012 0.000 0.870 495 D CB 2.224 43.033 40.800 0.015 0.000 1.251 495 D HN 0.391 nan 8.370 nan 0.000 0.460 496 P HA 0.048 nan 4.420 nan 0.000 0.268 496 P C 0.829 178.143 177.300 0.024 0.000 1.204 496 P CA 0.045 63.158 63.100 0.022 0.000 0.768 496 P CB 0.571 32.288 31.700 0.027 0.000 0.842 497 T N 2.095 116.662 114.554 0.022 0.000 2.759 497 T HA -0.216 4.134 4.350 0.000 0.000 0.269 497 T C 1.629 176.344 174.700 0.025 0.000 1.042 497 T CA 1.393 63.506 62.100 0.021 0.000 1.140 497 T CB -0.342 68.537 68.868 0.018 0.000 0.864 497 T HN 0.484 nan 8.240 nan 0.000 0.455 498 K N 0.817 121.234 120.400 0.028 0.000 2.074 498 K HA -0.146 4.174 4.320 0.000 0.000 0.209 498 K C 2.413 179.042 176.600 0.048 0.000 1.048 498 K CA 1.666 57.975 56.287 0.037 0.000 0.926 498 K CB -0.385 32.139 32.500 0.039 0.000 0.713 498 K HN 0.367 nan 8.250 nan 0.000 0.444 499 V N -1.045 118.896 119.914 0.045 0.000 2.453 499 V HA -0.150 3.970 4.120 0.000 0.000 0.247 499 V C 1.722 177.845 176.094 0.048 0.000 1.048 499 V CA 2.224 64.554 62.300 0.050 0.000 1.049 499 V CB -0.660 31.186 31.823 0.038 0.000 0.672 499 V HN 0.283 nan 8.190 nan 0.000 0.457 500 T N 0.440 115.016 114.554 0.037 0.000 2.737 500 T HA -0.118 4.233 4.350 0.000 0.000 0.265 500 T C 1.983 176.703 174.700 0.034 0.000 1.038 500 T CA 1.993 64.113 62.100 0.033 0.000 1.144 500 T CB -0.363 68.520 68.868 0.026 0.000 0.866 500 T HN 0.592 nan 8.240 nan 0.000 0.434 501 R N 0.939 121.457 120.500 0.029 0.000 2.070 501 R HA -0.087 4.253 4.340 0.000 0.000 0.233 501 R C 2.592 178.904 176.300 0.020 0.000 1.137 501 R CA 1.772 57.882 56.100 0.017 0.000 0.945 501 R CB -0.413 29.892 30.300 0.009 0.000 0.845 501 R HN 0.226 nan 8.270 nan 0.000 0.430 502 S N 0.490 116.225 115.700 0.059 0.000 2.368 502 S HA -0.136 4.334 4.470 0.000 0.000 0.225 502 S C 1.998 176.722 174.600 0.207 0.000 1.030 502 S CA 1.185 59.465 58.200 0.134 0.000 0.999 502 S CB -0.267 63.065 63.200 0.220 0.000 0.844 502 S HN 0.581 nan 8.310 nan 0.000 0.459 503 A N 1.298 124.203 122.820 0.140 0.000 1.883 503 A HA -0.100 4.220 4.320 0.000 0.000 0.217 503 A C 2.139 179.782 177.584 0.098 0.000 1.186 503 A CA 1.569 53.678 52.037 0.120 0.000 0.624 503 A CB -0.745 18.297 19.000 0.069 0.000 0.822 503 A HN 0.423 nan 8.150 nan 0.000 0.444 504 L N -0.369 120.888 121.223 0.056 0.000 2.027 504 L HA -0.162 4.178 4.340 0.000 0.000 0.206 504 L C 2.505 179.381 176.870 0.009 0.000 1.074 504 L CA 2.349 57.207 54.840 0.030 0.000 0.745 504 L CB -0.847 41.221 42.059 0.014 0.000 0.898 504 L HN 0.507 nan 8.230 nan 0.000 0.433 505 Q N -1.718 118.060 119.800 -0.036 0.000 2.061 505 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 505 Q C 2.184 178.103 176.000 -0.135 0.000 0.984 505 Q CA 2.275 58.002 55.803 -0.127 0.000 0.846 505 Q CB -0.355 28.240 28.738 -0.239 0.000 0.902 505 Q HN 0.522 nan 8.270 nan 0.000 0.421 506 Y N 0.038 120.340 120.300 0.003 0.000 2.200 506 Y HA -0.199 4.351 4.550 0.000 0.000 0.290 506 Y C 2.378 178.279 175.900 0.002 0.000 1.137 506 Y CA 1.023 59.124 58.100 0.002 0.000 1.163 506 Y CB -0.700 37.761 38.460 0.001 0.000 0.988 506 Y HN 0.146 nan 8.280 nan 0.000 0.518 507 A N 0.103 123.013 122.820 0.151 0.000 1.883 507 A HA -0.201 4.119 4.320 0.000 0.000 0.217 507 A C 2.463 180.080 177.584 0.056 0.000 1.186 507 A CA 2.187 54.275 52.037 0.085 0.000 0.624 507 A CB -1.306 17.730 19.000 0.061 0.000 0.822 507 A HN 0.410 nan 8.150 nan 0.000 0.444 508 A N -0.924 121.917 122.820 0.035 0.000 1.930 508 A HA -0.058 4.262 4.320 0.000 0.000 0.217 508 A C 2.455 180.049 177.584 0.016 0.000 1.175 508 A CA 2.096 54.142 52.037 0.016 0.000 0.627 508 A CB -0.952 18.047 19.000 -0.002 0.000 0.815 508 A HN 0.627 nan 8.150 nan 0.000 0.443 509 S N -0.692 115.019 115.700 0.018 0.000 2.351 509 S HA -0.167 4.303 4.470 0.000 0.000 0.220 509 S C 1.984 176.609 174.600 0.041 0.000 1.035 509 S CA 1.974 60.188 58.200 0.024 0.000 1.031 509 S CB -0.654 62.566 63.200 0.033 0.000 0.928 509 S HN 0.575 nan 8.310 nan 0.000 0.433 510 V N 1.620 121.571 119.914 0.062 0.000 2.515 510 V HA 0.054 4.174 4.120 0.000 0.000 0.250 510 V C 2.610 178.724 176.094 0.035 0.000 1.058 510 V CA 1.921 64.251 62.300 0.050 0.000 1.064 510 V CB -1.038 30.818 31.823 0.055 0.000 0.675 510 V HN 0.613 nan 8.190 nan 0.000 0.461 511 A N 0.077 122.917 122.820 0.033 0.000 1.902 511 A HA -0.026 4.295 4.320 0.000 0.000 0.217 511 A C 2.361 179.957 177.584 0.020 0.000 1.181 511 A CA 1.840 53.892 52.037 0.024 0.000 0.623 511 A CB -1.384 17.630 19.000 0.022 0.000 0.818 511 A HN 0.632 nan 8.150 nan 0.000 0.443 512 G N -0.195 108.616 108.800 0.018 0.000 2.418 512 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 512 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 512 G C 1.555 176.465 174.900 0.016 0.000 1.158 512 G CA 1.027 46.135 45.100 0.014 0.000 0.771 512 G HN 0.428 nan 8.290 nan 0.000 0.545 513 L N -0.349 120.886 121.223 0.019 0.000 2.046 513 L HA -0.027 4.313 4.340 0.000 0.000 0.208 513 L C 3.098 179.980 176.870 0.020 0.000 1.077 513 L CA 0.960 55.811 54.840 0.020 0.000 0.747 513 L CB -0.303 41.769 42.059 0.023 0.000 0.896 513 L HN 0.241 nan 8.230 nan 0.000 0.432 514 M N -0.603 119.009 119.600 0.021 0.000 2.099 514 M HA -0.200 4.280 4.480 0.000 0.000 0.262 514 M C 2.317 178.629 176.300 0.018 0.000 1.067 514 M CA 1.797 57.109 55.300 0.020 0.000 1.124 514 M CB -0.293 32.320 32.600 0.021 0.000 1.353 514 M HN 0.166 nan 8.290 nan 0.000 0.410 515 I N 0.089 120.669 120.570 0.017 0.000 2.335 515 I HA -0.260 3.910 4.170 0.000 0.000 0.251 515 I C 1.864 177.990 176.117 0.016 0.000 1.129 515 I CA 1.579 62.888 61.300 0.015 0.000 1.402 515 I CB -0.460 37.548 38.000 0.013 0.000 1.069 515 I HN 0.406 nan 8.210 nan 0.000 0.424 516 T N -3.241 111.323 114.554 0.017 0.000 3.206 516 T HA 0.147 4.497 4.350 0.000 0.000 0.253 516 T C 0.535 175.248 174.700 0.022 0.000 1.042 516 T CA -0.292 61.819 62.100 0.019 0.000 0.931 516 T CB -0.521 68.356 68.868 0.016 0.000 1.029 516 T HN -0.020 nan 8.240 nan 0.000 0.564 517 T N 2.319 116.886 114.554 0.022 0.000 2.806 517 T HA 0.315 4.665 4.350 0.000 0.000 0.290 517 T C 0.588 175.305 174.700 0.028 0.000 0.966 517 T CA -0.551 61.563 62.100 0.023 0.000 1.060 517 T CB 1.616 70.496 68.868 0.020 0.000 0.927 517 T HN 0.111 nan 8.240 nan 0.000 0.485 518 E N 0.438 120.661 120.200 0.037 0.000 2.485 518 E HA 0.179 4.529 4.350 0.000 0.000 0.213 518 E C 0.017 176.654 176.600 0.062 0.000 0.923 518 E CA 0.087 56.527 56.400 0.066 0.000 1.054 518 E CB 0.815 30.570 29.700 0.091 0.000 1.077 518 E HN 0.570 nan 8.360 nan 0.000 0.509 519 C N 0.585 119.879 119.300 -0.009 0.000 2.880 519 C HA 0.684 5.144 4.460 0.000 0.000 0.320 519 C C -1.377 173.545 174.990 -0.114 0.000 1.176 519 C CA -0.552 58.375 59.018 -0.152 0.000 1.390 519 C CB 0.616 28.272 27.740 -0.140 0.000 1.846 519 C HN 0.128 nan 8.230 nan 0.000 0.478 520 M N 4.901 124.413 119.600 -0.146 0.000 2.326 520 M HA 0.577 5.057 4.480 0.000 0.000 0.292 520 M C -1.225 175.113 176.300 0.064 0.000 1.081 520 M CA -0.550 54.767 55.300 0.028 0.000 0.919 520 M CB 2.159 34.885 32.600 0.211 0.000 1.634 520 M HN 0.372 nan 8.290 nan 0.000 0.451 521 V N 1.238 121.164 119.914 0.020 0.000 2.487 521 V HA 0.771 4.891 4.120 0.000 0.000 0.298 521 V C -0.294 175.745 176.094 -0.092 0.000 1.028 521 V CA -0.422 61.871 62.300 -0.012 0.000 0.860 521 V CB 1.800 33.605 31.823 -0.029 0.000 0.991 521 V HN 0.963 nan 8.190 nan 0.000 0.427 522 T N 2.237 116.688 114.554 -0.171 0.000 2.778 522 T HA 0.457 4.807 4.350 0.000 0.000 0.293 522 T C -1.169 173.422 174.700 -0.181 0.000 1.144 522 T CA -0.482 61.462 62.100 -0.260 0.000 1.010 522 T CB 1.939 70.487 68.868 -0.533 0.000 1.325 522 T HN 0.695 nan 8.240 nan 0.000 0.515 523 D N 0.994 121.297 120.400 -0.161 0.000 2.358 523 D HA 0.442 5.082 4.640 0.000 0.000 0.244 523 D C -0.286 175.959 176.300 -0.091 0.000 1.163 523 D CA -0.356 53.586 54.000 -0.097 0.000 0.945 523 D CB 0.366 41.121 40.800 -0.074 0.000 1.152 523 D HN 0.132 nan 8.370 nan 0.000 0.451 524 L N 1.925 123.124 121.223 -0.041 0.000 2.426 524 L HA 0.310 4.650 4.340 0.000 0.000 0.271 524 L C -1.600 175.258 176.870 -0.020 0.000 1.169 524 L CA -1.369 53.462 54.840 -0.015 0.000 0.836 524 L CB -0.617 41.444 42.059 0.004 0.000 1.112 524 L HN 0.403 nan 8.230 nan 0.000 0.465 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 525 P CB 0.000 31.707 31.700 0.012 0.000 0.726