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 3fbh_1_F 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 QNKDQNVGIK 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 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 A N 2.222 125.037 122.820 -0.008 0.000 2.488 3 A HA 0.564 4.884 4.320 0.000 0.000 0.249 3 A C 0.085 177.662 177.584 -0.012 0.000 1.083 3 A CA 0.245 52.279 52.037 -0.005 0.000 0.768 3 A CB -0.007 18.993 19.000 -0.001 0.000 1.017 3 A HN 0.546 nan 8.150 nan 0.000 0.496 4 K N 2.105 122.502 120.400 -0.005 0.000 2.221 4 K HA 0.357 4.677 4.320 0.000 0.000 0.258 4 K C -1.393 175.211 176.600 0.006 0.000 0.944 4 K CA -0.603 55.675 56.287 -0.014 0.000 0.823 4 K CB 2.098 34.591 32.500 -0.012 0.000 1.113 4 K HN 0.752 nan 8.250 nan 0.000 0.431 5 D N 2.101 122.499 120.400 -0.003 0.000 2.303 5 D HA 0.315 4.955 4.640 0.000 0.000 0.236 5 D C -1.006 175.381 176.300 0.144 0.000 1.068 5 D CA -0.567 53.476 54.000 0.072 0.000 0.830 5 D CB 1.078 41.928 40.800 0.084 0.000 1.109 5 D HN 0.084 nan 8.370 nan 0.000 0.496 6 V N 3.952 123.949 119.914 0.137 0.000 2.628 6 V HA 0.558 4.678 4.120 0.000 0.000 0.306 6 V C 0.152 176.218 176.094 -0.048 0.000 1.045 6 V CA -0.833 61.496 62.300 0.048 0.000 0.905 6 V CB 1.891 33.640 31.823 -0.124 0.000 0.997 6 V HN 0.413 nan 8.190 nan 0.000 0.436 7 K N 2.796 123.063 120.400 -0.221 0.000 2.426 7 K HA 0.751 5.071 4.320 0.000 0.000 0.251 7 K C -1.736 174.582 176.600 -0.470 0.000 0.941 7 K CA -0.497 55.569 56.287 -0.368 0.000 0.808 7 K CB 2.589 34.637 32.500 -0.754 0.000 1.265 7 K HN 0.465 nan 8.250 nan 0.000 0.432 8 F N -0.289 119.616 119.950 -0.075 0.000 2.631 8 F HA 0.448 4.975 4.527 0.000 0.000 0.328 8 F C 1.282 177.053 175.800 -0.048 0.000 1.067 8 F CA 0.113 58.091 58.000 -0.036 0.000 0.969 8 F CB 1.484 40.472 39.000 -0.019 0.000 1.332 8 F HN 0.799 nan 8.300 nan 0.000 0.490 9 G N 1.459 110.387 108.800 0.214 0.000 2.660 9 G HA2 -0.444 3.516 3.960 0.000 0.000 0.338 9 G HA3 -0.444 3.516 3.960 0.000 0.000 0.338 9 G C 1.194 176.120 174.900 0.043 0.000 1.336 9 G CA 0.944 46.104 45.100 0.100 0.000 0.990 9 G HN 0.790 nan 8.290 nan 0.000 0.537 10 N N 0.699 119.413 118.700 0.023 0.000 2.244 10 N HA -0.124 4.616 4.740 0.000 0.000 0.183 10 N C 1.851 177.346 175.510 -0.024 0.000 1.016 10 N CA 1.879 54.929 53.050 0.000 0.000 0.866 10 N CB -0.369 38.117 38.487 -0.001 0.000 0.980 10 N HN 0.543 nan 8.380 nan 0.000 0.430 11 D N 0.462 120.842 120.400 -0.033 0.000 2.190 11 D HA -0.109 4.531 4.640 0.000 0.000 0.200 11 D C 1.650 177.864 176.300 -0.143 0.000 0.992 11 D CA 1.354 55.306 54.000 -0.080 0.000 0.854 11 D CB -0.121 40.629 40.800 -0.083 0.000 0.936 11 D HN 0.390 nan 8.370 nan 0.000 0.462 12 A N 0.162 122.902 122.820 -0.133 0.000 1.874 12 A HA -0.015 4.305 4.320 0.000 0.000 0.214 12 A C 2.318 179.855 177.584 -0.079 0.000 1.189 12 A CA 0.954 52.887 52.037 -0.173 0.000 0.615 12 A CB -0.368 18.560 19.000 -0.120 0.000 0.830 12 A HN 0.156 nan 8.150 nan 0.000 0.443 13 R N -0.040 120.439 120.500 -0.036 0.000 2.152 13 R HA -0.120 4.220 4.340 0.000 0.000 0.232 13 R C 1.987 178.281 176.300 -0.010 0.000 1.117 13 R CA 1.565 57.660 56.100 -0.009 0.000 0.981 13 R CB -0.557 29.744 30.300 0.001 0.000 0.870 13 R HN 0.589 nan 8.270 nan 0.000 0.451 14 V N -1.372 118.527 119.914 -0.025 0.000 2.719 14 V HA -0.061 4.059 4.120 0.000 0.000 0.252 14 V C 1.849 177.934 176.094 -0.014 0.000 1.065 14 V CA 1.213 63.502 62.300 -0.018 0.000 1.086 14 V CB -0.285 31.523 31.823 -0.024 0.000 0.700 14 V HN 0.050 nan 8.190 nan 0.000 0.467 15 K N 0.067 120.451 120.400 -0.027 0.000 2.155 15 K HA 0.109 4.429 4.320 0.000 0.000 0.203 15 K C 2.108 178.737 176.600 0.049 0.000 1.052 15 K CA 1.638 57.929 56.287 0.006 0.000 0.948 15 K CB -0.276 32.210 32.500 -0.023 0.000 0.728 15 K HN 0.524 nan 8.250 nan 0.000 0.448 16 M N 0.218 119.844 119.600 0.043 0.000 2.098 16 M HA -0.147 4.333 4.480 0.000 0.000 0.262 16 M C 2.236 178.553 176.300 0.029 0.000 1.072 16 M CA 1.031 56.359 55.300 0.047 0.000 1.133 16 M CB -0.393 32.233 32.600 0.044 0.000 1.344 16 M HN 0.005 nan 8.290 nan 0.000 0.414 17 L N 0.772 122.007 121.223 0.019 0.000 2.043 17 L HA -0.237 4.103 4.340 0.000 0.000 0.212 17 L C 2.477 179.356 176.870 0.014 0.000 1.075 17 L CA 1.974 56.823 54.840 0.014 0.000 0.752 17 L CB -0.663 41.401 42.059 0.009 0.000 0.891 17 L HN 0.165 nan 8.230 nan 0.000 0.432 18 R N -0.146 120.363 120.500 0.014 0.000 2.117 18 R HA -0.109 4.231 4.340 0.000 0.000 0.243 18 R C 2.156 178.467 176.300 0.018 0.000 1.143 18 R CA 1.745 57.854 56.100 0.015 0.000 0.968 18 R CB -1.259 29.050 30.300 0.016 0.000 0.863 18 R HN 0.512 nan 8.270 nan 0.000 0.444 19 G N -0.230 108.585 108.800 0.025 0.000 2.414 19 G HA2 -0.225 3.735 3.960 0.000 0.000 0.215 19 G HA3 -0.225 3.735 3.960 0.000 0.000 0.215 19 G C 1.459 176.368 174.900 0.016 0.000 1.188 19 G CA 1.230 46.345 45.100 0.024 0.000 0.783 19 G HN 0.356 nan 8.290 nan 0.000 0.537 20 V N -0.192 119.731 119.914 0.016 0.000 2.490 20 V HA -0.167 3.954 4.120 0.000 0.000 0.250 20 V C 2.250 178.349 176.094 0.010 0.000 1.061 20 V CA 2.189 64.497 62.300 0.012 0.000 1.064 20 V CB -0.661 31.170 31.823 0.014 0.000 0.670 20 V HN 0.209 nan 8.190 nan 0.000 0.461 21 N N 0.996 119.702 118.700 0.010 0.000 2.244 21 N HA -0.068 4.672 4.740 0.000 0.000 0.183 21 N C 1.812 177.325 175.510 0.006 0.000 1.016 21 N CA 1.718 54.773 53.050 0.007 0.000 0.866 21 N CB -0.463 38.028 38.487 0.007 0.000 0.980 21 N HN 0.534 nan 8.380 nan 0.000 0.430 22 V N 1.681 121.599 119.914 0.006 0.000 2.237 22 V HA -0.198 3.922 4.120 0.000 0.000 0.245 22 V C 2.445 178.541 176.094 0.002 0.000 1.046 22 V CA 1.181 63.484 62.300 0.004 0.000 1.007 22 V CB -0.785 31.041 31.823 0.005 0.000 0.638 22 V HN 0.172 nan 8.190 nan 0.000 0.445 23 L N 1.046 122.270 121.223 0.002 0.000 1.978 23 L HA -0.230 4.110 4.340 0.000 0.000 0.218 23 L C 2.480 179.350 176.870 -0.000 0.000 1.075 23 L CA 2.691 57.530 54.840 -0.000 0.000 0.767 23 L CB -1.217 40.842 42.059 -0.000 0.000 0.890 23 L HN 0.262 nan 8.230 nan 0.000 0.434 24 A N -0.866 121.955 122.820 0.002 0.000 1.873 24 A HA -0.266 4.054 4.320 0.000 0.000 0.218 24 A C 1.985 179.571 177.584 0.002 0.000 1.193 24 A CA 2.166 54.205 52.037 0.003 0.000 0.629 24 A CB -1.080 17.923 19.000 0.005 0.000 0.826 24 A HN 0.599 nan 8.150 nan 0.000 0.447 25 D N -0.374 120.027 120.400 0.002 0.000 2.269 25 D HA 0.113 4.753 4.640 0.000 0.000 0.208 25 D C 2.051 178.351 176.300 0.000 0.000 0.963 25 D CA 1.116 55.117 54.000 0.001 0.000 0.864 25 D CB -0.256 40.545 40.800 0.002 0.000 0.936 25 D HN 0.452 nan 8.370 nan 0.000 0.505 26 A N 0.222 123.041 122.820 -0.001 0.000 1.872 26 A HA -0.083 4.237 4.320 0.000 0.000 0.214 26 A C 2.344 179.926 177.584 -0.003 0.000 1.187 26 A CA 0.993 53.028 52.037 -0.003 0.000 0.614 26 A CB -0.521 18.477 19.000 -0.004 0.000 0.826 26 A HN 0.147 nan 8.150 nan 0.000 0.442 27 V N 1.263 121.175 119.914 -0.004 0.000 2.649 27 V HA -0.175 3.945 4.120 0.000 0.000 0.248 27 V C 2.381 178.473 176.094 -0.003 0.000 1.054 27 V CA 1.926 64.223 62.300 -0.005 0.000 1.073 27 V CB -0.672 31.147 31.823 -0.006 0.000 0.699 27 V HN 0.823 nan 8.190 nan 0.000 0.463 28 K N 1.532 121.932 120.400 -0.001 0.000 2.365 28 K HA -0.067 4.253 4.320 0.000 0.000 0.199 28 K C 1.749 178.349 176.600 0.001 0.000 1.045 28 K CA 1.561 57.848 56.287 0.001 0.000 0.962 28 K CB -0.534 31.967 32.500 0.003 0.000 0.759 28 K HN 0.479 nan 8.250 nan 0.000 0.469 29 V N -0.194 119.720 119.914 -0.000 0.000 2.970 29 V HA -0.123 3.997 4.120 0.000 0.000 0.260 29 V C 2.083 178.177 176.094 -0.001 0.000 1.100 29 V CA 1.603 63.903 62.300 -0.000 0.000 1.122 29 V CB -0.986 30.836 31.823 -0.001 0.000 0.721 29 V HN 0.532 nan 8.190 nan 0.000 0.483 30 T N -2.611 111.942 114.554 -0.002 0.000 3.060 30 T HA 0.311 4.661 4.350 0.000 0.000 0.249 30 T C 0.483 175.181 174.700 -0.004 0.000 1.079 30 T CA -0.160 61.937 62.100 -0.004 0.000 1.013 30 T CB -0.019 68.845 68.868 -0.006 0.000 0.975 30 T HN 0.307 nan 8.240 nan 0.000 0.518 31 L N 2.611 123.833 121.223 -0.001 0.000 2.367 31 L HA 0.580 4.920 4.340 0.000 0.000 0.275 31 L C 0.772 177.642 176.870 0.001 0.000 1.129 31 L CA 1.489 56.329 54.840 -0.000 0.000 0.839 31 L CB -0.276 41.785 42.059 0.002 0.000 1.133 31 L HN 0.687 nan 8.230 nan 0.000 0.453 32 G N 4.211 113.009 108.800 -0.002 0.000 2.710 32 G HA2 -0.158 3.802 3.960 0.000 0.000 0.668 32 G HA3 -0.158 3.802 3.960 0.000 0.000 0.668 32 G C -2.043 172.851 174.900 -0.011 0.000 1.320 32 G CA -0.410 44.687 45.100 -0.005 0.000 0.860 32 G HN 0.500 nan 8.290 nan 0.000 0.538 33 P HA 0.043 nan 4.420 nan 0.000 0.218 33 P C 1.229 178.519 177.300 -0.016 0.000 1.149 33 P CA 1.227 64.312 63.100 -0.024 0.000 0.817 33 P CB 0.146 31.822 31.700 -0.041 0.000 0.785 34 K N -0.034 120.360 120.400 -0.009 0.000 2.675 34 K HA 0.269 4.589 4.320 0.000 0.000 0.213 34 K C 0.885 177.485 176.600 -0.000 0.000 1.074 34 K CA -0.117 56.168 56.287 -0.003 0.000 1.172 34 K CB 0.030 32.533 32.500 0.004 0.000 0.927 34 K HN 0.066 nan 8.250 nan 0.000 0.471 35 G N 1.134 109.933 108.800 -0.003 0.000 2.614 35 G HA2 0.082 4.042 3.960 0.000 0.000 0.239 35 G HA3 0.082 4.042 3.960 0.000 0.000 0.239 35 G C 0.045 174.943 174.900 -0.002 0.000 1.240 35 G CA -0.389 44.710 45.100 -0.002 0.000 0.842 35 G HN 0.106 nan 8.290 nan 0.000 0.584 36 R N 0.140 120.639 120.500 -0.002 0.000 2.668 36 R HA 0.231 4.571 4.340 0.000 0.000 0.279 36 R C -0.096 176.202 176.300 -0.003 0.000 0.976 36 R CA -0.803 55.296 56.100 -0.002 0.000 0.978 36 R CB 1.056 31.355 30.300 -0.001 0.000 1.133 36 R HN 0.657 nan 8.270 nan 0.000 0.484 37 N N -0.345 118.353 118.700 -0.003 0.000 2.530 37 N HA 0.234 4.974 4.740 0.000 0.000 0.273 37 N C -0.860 174.648 175.510 -0.003 0.000 1.173 37 N CA -0.202 52.846 53.050 -0.003 0.000 0.967 37 N CB 1.078 39.564 38.487 -0.003 0.000 1.109 37 N HN 0.089 nan 8.380 nan 0.000 0.453 38 V N 2.398 122.309 119.914 -0.004 0.000 2.540 38 V HA 0.273 4.393 4.120 0.000 0.000 0.302 38 V C -0.306 175.786 176.094 -0.004 0.000 1.035 38 V CA -0.827 61.471 62.300 -0.004 0.000 0.873 38 V CB 1.866 33.685 31.823 -0.005 0.000 0.992 38 V HN 0.314 nan 8.190 nan 0.000 0.428 39 V N 6.605 126.517 119.914 -0.004 0.000 2.348 39 V HA 0.384 4.504 4.120 0.000 0.000 0.270 39 V C -0.053 176.038 176.094 -0.004 0.000 1.037 39 V CA -0.243 62.055 62.300 -0.003 0.000 0.872 39 V CB 0.984 32.806 31.823 -0.003 0.000 1.002 39 V HN 0.607 nan 8.190 nan 0.000 0.464 40 L N 4.110 125.331 121.223 -0.004 0.000 2.289 40 L HA 0.531 4.871 4.340 0.000 0.000 0.285 40 L C -0.044 176.824 176.870 -0.003 0.000 1.049 40 L CA -0.491 54.346 54.840 -0.004 0.000 0.804 40 L CB 1.405 43.461 42.059 -0.005 0.000 1.195 40 L HN 0.502 nan 8.230 nan 0.000 0.428 41 D N 2.819 123.215 120.400 -0.006 0.000 2.256 41 D HA 0.255 4.895 4.640 0.000 0.000 0.250 41 D C -0.709 175.588 176.300 -0.004 0.000 1.093 41 D CA -0.201 53.795 54.000 -0.007 0.000 0.882 41 D CB 1.036 41.826 40.800 -0.016 0.000 1.185 41 D HN 0.313 nan 8.370 nan 0.000 0.437 42 K N 1.353 121.756 120.400 0.005 0.000 2.206 42 K HA 0.225 4.545 4.320 0.000 0.000 0.264 42 K C 1.032 177.627 176.600 -0.009 0.000 0.967 42 K CA -0.513 55.786 56.287 0.021 0.000 0.844 42 K CB 1.523 34.058 32.500 0.058 0.000 1.099 42 K HN 0.452 nan 8.250 nan 0.000 0.441 43 S N 2.017 117.680 115.700 -0.062 0.000 2.469 43 S HA -0.058 4.412 4.470 0.000 0.000 0.238 43 S C 0.350 174.719 174.600 -0.385 0.000 0.998 43 S CA 0.688 58.746 58.200 -0.238 0.000 0.957 43 S CB -0.291 62.703 63.200 -0.345 0.000 0.764 43 S HN 0.365 nan 8.310 nan 0.000 0.514 44 F N 1.867 121.815 119.950 -0.004 0.000 2.469 44 F HA 0.650 5.177 4.527 0.000 0.000 0.332 44 F C 1.429 177.227 175.800 -0.004 0.000 1.103 44 F CA -0.143 57.854 58.000 -0.004 0.000 0.979 44 F CB 1.096 40.093 39.000 -0.004 0.000 1.137 44 F HN 0.323 nan 8.300 nan 0.000 0.463 45 G N 1.520 110.418 108.800 0.162 0.000 2.594 45 G HA2 -0.063 3.897 3.960 0.000 0.000 0.297 45 G HA3 -0.063 3.897 3.960 0.000 0.000 0.297 45 G C -0.295 174.638 174.900 0.055 0.000 1.273 45 G CA -0.291 44.865 45.100 0.093 0.000 0.974 45 G HN 1.186 nan 8.290 nan 0.000 0.552 46 A N 1.611 124.457 122.820 0.044 0.000 2.328 46 A HA 0.729 5.049 4.320 0.000 0.000 0.284 46 A C -1.318 176.281 177.584 0.024 0.000 1.160 46 A CA -0.351 51.702 52.037 0.027 0.000 0.818 46 A CB 0.353 19.366 19.000 0.020 0.000 1.087 46 A HN 0.723 nan 8.150 nan 0.000 0.504 47 P HA 0.196 nan 4.420 nan 0.000 0.269 47 P C -0.244 177.061 177.300 0.010 0.000 1.217 47 P CA 0.093 63.199 63.100 0.010 0.000 0.783 47 P CB 0.213 31.915 31.700 0.003 0.000 0.898 48 T N 2.041 116.600 114.554 0.008 0.000 2.806 48 T HA 0.461 4.811 4.350 0.000 0.000 0.290 48 T C 0.464 175.165 174.700 0.001 0.000 0.966 48 T CA -0.322 61.781 62.100 0.005 0.000 1.060 48 T CB 0.004 68.875 68.868 0.004 0.000 0.927 48 T HN 0.180 nan 8.240 nan 0.000 0.485 49 I N 2.821 123.391 120.570 0.001 0.000 2.315 49 I HA 0.463 4.633 4.170 0.000 0.000 0.291 49 I C 0.607 176.722 176.117 -0.003 0.000 1.006 49 I CA -0.406 60.893 61.300 -0.001 0.000 1.265 49 I CB 1.246 39.245 38.000 -0.001 0.000 1.387 49 I HN 0.513 nan 8.210 nan 0.000 0.475 50 T N 4.548 119.099 114.554 -0.004 0.000 2.903 50 T HA 0.409 4.759 4.350 0.000 0.000 0.299 50 T C -0.011 174.685 174.700 -0.007 0.000 1.093 50 T CA -0.629 61.467 62.100 -0.006 0.000 1.002 50 T CB 1.599 70.462 68.868 -0.007 0.000 1.127 50 T HN 0.667 nan 8.240 nan 0.000 0.488 51 K N 1.739 122.134 120.400 -0.008 0.000 2.506 51 K HA 0.213 4.533 4.320 0.000 0.000 0.204 51 K C -0.777 175.816 176.600 -0.010 0.000 1.045 51 K CA -0.280 56.002 56.287 -0.008 0.000 1.074 51 K CB 0.525 33.021 32.500 -0.008 0.000 0.842 51 K HN 0.442 nan 8.250 nan 0.000 0.514 52 D N -0.131 120.262 120.400 -0.012 0.000 2.373 52 D HA 0.143 4.783 4.640 0.000 0.000 0.227 52 D C 1.242 177.532 176.300 -0.016 0.000 1.091 52 D CA -0.251 53.740 54.000 -0.015 0.000 0.840 52 D CB 1.380 42.170 40.800 -0.018 0.000 1.060 52 D HN 0.162 nan 8.370 nan 0.000 0.502 53 G N 2.577 111.367 108.800 -0.016 0.000 2.505 53 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 53 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 53 G C 1.436 176.324 174.900 -0.020 0.000 1.145 53 G CA 1.256 46.346 45.100 -0.016 0.000 0.761 53 G HN 0.484 nan 8.290 nan 0.000 0.571 54 V N 0.823 120.722 119.914 -0.025 0.000 2.307 54 V HA -0.178 3.942 4.120 0.000 0.000 0.245 54 V C 3.023 179.101 176.094 -0.027 0.000 1.045 54 V CA 2.190 64.471 62.300 -0.031 0.000 1.024 54 V CB -0.944 30.855 31.823 -0.039 0.000 0.651 54 V HN 0.359 nan 8.190 nan 0.000 0.449 55 S N 0.187 115.873 115.700 -0.024 0.000 2.387 55 S HA -0.180 4.290 4.470 0.000 0.000 0.230 55 S C 1.951 176.541 174.600 -0.018 0.000 1.035 55 S CA 1.700 59.888 58.200 -0.020 0.000 1.014 55 S CB -0.311 62.879 63.200 -0.017 0.000 0.836 55 S HN 0.424 nan 8.310 nan 0.000 0.466 56 V N 1.783 121.687 119.914 -0.016 0.000 2.255 56 V HA -0.102 4.018 4.120 0.000 0.000 0.243 56 V C 2.660 178.745 176.094 -0.015 0.000 1.038 56 V CA 1.507 63.799 62.300 -0.014 0.000 1.008 56 V CB -1.390 30.426 31.823 -0.011 0.000 0.645 56 V HN 0.519 nan 8.190 nan 0.000 0.449 57 A N -0.131 122.679 122.820 -0.017 0.000 2.042 57 A HA -0.318 4.002 4.320 0.000 0.000 0.222 57 A C 2.391 179.963 177.584 -0.020 0.000 1.167 57 A CA 2.335 54.361 52.037 -0.018 0.000 0.649 57 A CB -0.703 18.285 19.000 -0.021 0.000 0.809 57 A HN 0.484 nan 8.150 nan 0.000 0.457 58 R N -0.464 120.022 120.500 -0.022 0.000 2.070 58 R HA -0.125 4.215 4.340 0.000 0.000 0.233 58 R C 1.286 177.574 176.300 -0.021 0.000 1.137 58 R CA 1.529 57.614 56.100 -0.025 0.000 0.945 58 R CB -0.188 30.096 30.300 -0.026 0.000 0.845 58 R HN 0.446 nan 8.270 nan 0.000 0.430 59 E N 0.489 120.678 120.200 -0.018 0.000 2.512 59 E HA -0.032 4.318 4.350 0.000 0.000 0.195 59 E C -0.096 176.495 176.600 -0.014 0.000 1.083 59 E CA 0.238 56.629 56.400 -0.015 0.000 0.873 59 E CB 0.131 29.823 29.700 -0.013 0.000 0.897 59 E HN 0.261 nan 8.360 nan 0.000 0.514 60 I N 1.688 122.250 120.570 -0.014 0.000 2.337 60 I HA 0.188 4.358 4.170 0.000 0.000 0.291 60 I C 0.274 176.383 176.117 -0.012 0.000 1.046 60 I CA 0.038 61.331 61.300 -0.012 0.000 1.324 60 I CB 0.375 38.368 38.000 -0.011 0.000 1.409 60 I HN -0.068 nan 8.210 nan 0.000 0.494 61 E N 6.859 127.052 120.200 -0.011 0.000 2.307 61 E HA 0.424 4.774 4.350 0.000 0.000 0.280 61 E C -1.721 174.873 176.600 -0.010 0.000 0.900 61 E CA -0.560 55.832 56.400 -0.012 0.000 0.790 61 E CB 1.914 31.605 29.700 -0.015 0.000 1.261 61 E HN 0.449 nan 8.360 nan 0.000 0.405 62 L N 3.674 124.892 121.223 -0.008 0.000 2.379 62 L HA 0.317 4.657 4.340 0.000 0.000 0.269 62 L C 1.596 178.462 176.870 -0.007 0.000 1.084 62 L CA -0.159 54.679 54.840 -0.004 0.000 0.802 62 L CB 1.384 43.445 42.059 0.004 0.000 1.175 62 L HN 0.769 nan 8.230 nan 0.000 0.448 63 E N 1.084 121.282 120.200 -0.004 0.000 2.028 63 E HA -0.175 4.175 4.350 0.000 0.000 0.191 63 E C 0.472 177.071 176.600 -0.002 0.000 0.988 63 E CA 0.547 56.944 56.400 -0.005 0.000 0.799 63 E CB 0.212 29.911 29.700 -0.002 0.000 0.755 63 E HN 0.636 nan 8.360 nan 0.000 0.447 64 D N 0.721 121.129 120.400 0.014 0.000 2.434 64 D HA -0.071 4.569 4.640 0.000 0.000 0.252 64 D C 0.760 177.070 176.300 0.017 0.000 1.185 64 D CA 0.091 54.111 54.000 0.034 0.000 0.886 64 D CB 0.949 41.788 40.800 0.066 0.000 1.148 64 D HN 0.044 nan 8.370 nan 0.000 0.483 65 K N 3.658 124.040 120.400 -0.030 0.000 2.002 65 K HA -0.157 4.163 4.320 0.000 0.000 0.209 65 K C 2.062 178.570 176.600 -0.155 0.000 1.048 65 K CA 1.157 57.360 56.287 -0.140 0.000 0.930 65 K CB -0.470 31.866 32.500 -0.274 0.000 0.714 65 K HN 0.489 nan 8.250 nan 0.000 0.438 66 F N 2.042 121.979 119.950 -0.023 0.000 2.043 66 F HA -0.198 4.329 4.527 0.000 0.000 0.297 66 F C 2.515 178.304 175.800 -0.019 0.000 1.121 66 F CA 1.538 59.523 58.000 -0.025 0.000 1.199 66 F CB -0.746 38.237 39.000 -0.028 0.000 0.968 66 F HN 0.168 nan 8.300 nan 0.000 0.478 67 E N -0.134 120.172 120.200 0.177 0.000 2.097 67 E HA -0.300 4.050 4.350 0.000 0.000 0.196 67 E C 1.907 178.537 176.600 0.049 0.000 1.000 67 E CA 1.534 57.988 56.400 0.091 0.000 0.804 67 E CB -0.460 29.279 29.700 0.066 0.000 0.740 67 E HN 0.320 nan 8.360 nan 0.000 0.454 68 N N 0.532 119.249 118.700 0.027 0.000 2.104 68 N HA -0.157 4.583 4.740 0.000 0.000 0.190 68 N C 1.726 177.234 175.510 -0.004 0.000 1.024 68 N CA 1.286 54.336 53.050 0.000 0.000 0.853 68 N CB -0.052 38.422 38.487 -0.022 0.000 1.008 68 N HN 0.100 nan 8.380 nan 0.000 0.424 69 M N -0.652 118.944 119.600 -0.007 0.000 2.080 69 M HA -0.092 4.388 4.480 0.000 0.000 0.260 69 M C 2.132 178.441 176.300 0.016 0.000 1.068 69 M CA 1.815 57.110 55.300 -0.008 0.000 1.109 69 M CB -0.702 31.884 32.600 -0.023 0.000 1.342 69 M HN 0.325 nan 8.290 nan 0.000 0.405 70 G N -0.296 108.527 108.800 0.038 0.000 2.476 70 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 70 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 70 G C 1.523 176.434 174.900 0.020 0.000 1.164 70 G CA 1.235 46.355 45.100 0.034 0.000 0.768 70 G HN 0.579 nan 8.290 nan 0.000 0.560 71 A N -0.257 122.572 122.820 0.015 0.000 1.872 71 A HA -0.003 4.317 4.320 0.000 0.000 0.214 71 A C 2.416 180.000 177.584 -0.000 0.000 1.187 71 A CA 1.807 53.848 52.037 0.007 0.000 0.614 71 A CB -0.326 18.677 19.000 0.005 0.000 0.826 71 A HN 0.322 nan 8.150 nan 0.000 0.442 72 Q N -0.571 119.227 119.800 -0.004 0.000 2.124 72 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 72 Q C 2.157 178.152 176.000 -0.008 0.000 0.977 72 Q CA 1.444 57.241 55.803 -0.010 0.000 0.850 72 Q CB -0.490 28.239 28.738 -0.014 0.000 0.901 72 Q HN 0.751 nan 8.270 nan 0.000 0.429 73 M N 0.284 119.883 119.600 -0.001 0.000 2.108 73 M HA -0.176 4.304 4.480 0.000 0.000 0.261 73 M C 2.306 178.608 176.300 0.004 0.000 1.066 73 M CA 1.756 57.058 55.300 0.004 0.000 1.107 73 M CB -0.387 32.220 32.600 0.012 0.000 1.356 73 M HN 0.185 nan 8.290 nan 0.000 0.406 74 V N -2.597 117.320 119.914 0.005 0.000 2.535 74 V HA -0.121 3.999 4.120 0.000 0.000 0.246 74 V C 2.102 178.189 176.094 -0.012 0.000 1.045 74 V CA 1.412 63.715 62.300 0.004 0.000 1.058 74 V CB -0.960 30.869 31.823 0.010 0.000 0.689 74 V HN 0.389 nan 8.190 nan 0.000 0.461 75 K N 0.603 120.995 120.400 -0.014 0.000 2.034 75 K HA -0.310 4.010 4.320 0.000 0.000 0.214 75 K C 2.392 178.969 176.600 -0.039 0.000 1.051 75 K CA 2.426 58.699 56.287 -0.024 0.000 0.931 75 K CB -0.305 32.183 32.500 -0.021 0.000 0.715 75 K HN 0.718 nan 8.250 nan 0.000 0.446 76 E N 0.055 120.234 120.200 -0.036 0.000 2.077 76 E HA -0.160 4.190 4.350 0.000 0.000 0.193 76 E C 1.771 178.323 176.600 -0.081 0.000 0.989 76 E CA 1.420 57.791 56.400 -0.049 0.000 0.800 76 E CB 0.162 29.843 29.700 -0.031 0.000 0.746 76 E HN 0.176 nan 8.360 nan 0.000 0.452 77 V N 0.994 120.868 119.914 -0.066 0.000 2.809 77 V HA -0.125 3.995 4.120 0.000 0.000 0.256 77 V C 2.341 178.327 176.094 -0.181 0.000 1.080 77 V CA 1.309 63.549 62.300 -0.100 0.000 1.102 77 V CB -0.362 31.468 31.823 0.011 0.000 0.705 77 V HN 0.354 nan 8.190 nan 0.000 0.475 78 A N 1.044 123.800 122.820 -0.108 0.000 1.929 78 A HA -0.156 4.164 4.320 0.000 0.000 0.216 78 A C 2.546 180.050 177.584 -0.134 0.000 1.176 78 A CA 1.883 53.863 52.037 -0.096 0.000 0.628 78 A CB -0.612 18.359 19.000 -0.048 0.000 0.816 78 A HN 0.654 nan 8.150 nan 0.000 0.444 79 S N 0.142 115.762 115.700 -0.133 0.000 2.402 79 S HA -0.157 4.313 4.470 0.000 0.000 0.229 79 S C 1.777 176.264 174.600 -0.187 0.000 1.021 79 S CA 1.370 59.492 58.200 -0.129 0.000 0.974 79 S CB -0.404 62.741 63.200 -0.092 0.000 0.800 79 S HN 0.583 nan 8.310 nan 0.000 0.484 80 K N 1.540 121.759 120.400 -0.303 0.000 2.211 80 K HA 0.045 4.365 4.320 0.000 0.000 0.204 80 K C 2.307 178.627 176.600 -0.466 0.000 1.047 80 K CA 1.187 57.209 56.287 -0.441 0.000 0.935 80 K CB -0.455 31.588 32.500 -0.761 0.000 0.728 80 K HN 0.558 nan 8.250 nan 0.000 0.452 81 A N 0.842 123.409 122.820 -0.421 0.000 2.067 81 A HA -0.087 4.233 4.320 0.000 0.000 0.217 81 A C 1.704 179.254 177.584 -0.056 0.000 1.156 81 A CA 1.220 53.170 52.037 -0.144 0.000 0.683 81 A CB -0.277 18.703 19.000 -0.034 0.000 0.808 81 A HN 0.271 nan 8.150 nan 0.000 0.455 82 N N -0.693 117.952 118.700 -0.093 0.000 2.392 82 N HA -0.033 4.707 4.740 0.000 0.000 0.177 82 N C 0.883 176.345 175.510 -0.080 0.000 1.066 82 N CA 0.531 53.534 53.050 -0.078 0.000 0.895 82 N CB 0.120 38.554 38.487 -0.087 0.000 0.988 82 N HN 0.240 nan 8.380 nan 0.000 0.457 83 D N -0.252 120.104 120.400 -0.074 0.000 2.149 83 D HA 0.013 4.653 4.640 0.000 0.000 0.201 83 D C 1.326 177.645 176.300 0.031 0.000 0.972 83 D CA 0.793 54.771 54.000 -0.038 0.000 0.835 83 D CB -0.025 40.742 40.800 -0.056 0.000 0.966 83 D HN 0.338 nan 8.370 nan 0.000 0.476 84 A N -0.608 122.237 122.820 0.041 0.000 2.267 84 A HA 0.519 4.839 4.320 0.000 0.000 0.213 84 A C 1.679 179.330 177.584 0.111 0.000 1.192 84 A CA 1.019 53.112 52.037 0.094 0.000 0.851 84 A CB 0.425 19.507 19.000 0.136 0.000 0.881 84 A HN 0.182 nan 8.150 nan 0.000 0.494 85 A N -2.922 119.956 122.820 0.097 0.000 1.937 85 A HA 0.494 4.814 4.320 0.000 0.000 0.198 85 A C 1.625 179.283 177.584 0.122 0.000 1.635 85 A CA 1.059 53.159 52.037 0.105 0.000 1.111 85 A CB -0.079 18.966 19.000 0.075 0.000 1.165 85 A HN 1.694 nan 8.150 nan 0.000 0.460 86 G N -1.117 107.683 108.800 -0.001 0.000 2.231 86 G HA2 -0.008 3.952 3.960 0.000 0.000 0.206 86 G HA3 -0.008 3.952 3.960 0.000 0.000 0.206 86 G C -0.285 174.554 174.900 -0.102 0.000 0.996 86 G CA 0.569 45.577 45.100 -0.155 0.000 0.645 86 G HN 1.098 nan 8.290 nan 0.000 0.498 87 D N -2.091 118.286 120.400 -0.039 0.000 2.734 87 D HA 0.586 5.226 4.640 0.000 0.000 0.224 87 D C 0.456 176.751 176.300 -0.009 0.000 1.222 87 D CA 1.207 55.188 54.000 -0.030 0.000 0.761 87 D CB 0.548 41.336 40.800 -0.019 0.000 1.569 87 D HN 1.329 nan 8.370 nan 0.000 0.477 88 G N 1.196 109.989 108.800 -0.012 0.000 2.789 88 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 88 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 88 G C 0.949 175.847 174.900 -0.004 0.000 0.980 88 G CA 0.395 45.496 45.100 0.002 0.000 0.848 88 G HN 0.494 nan 8.290 nan 0.000 0.591 89 T N 1.232 115.773 114.554 -0.021 0.000 2.867 89 T HA -0.058 4.292 4.350 0.000 0.000 0.268 89 T C 2.610 177.301 174.700 -0.015 0.000 1.057 89 T CA 2.172 64.255 62.100 -0.027 0.000 1.136 89 T CB -0.259 68.585 68.868 -0.040 0.000 0.874 89 T HN 0.379 nan 8.240 nan 0.000 0.466 90 T N 1.713 116.259 114.554 -0.013 0.000 2.788 90 T HA -0.102 4.248 4.350 0.000 0.000 0.268 90 T C 2.197 176.897 174.700 0.000 0.000 1.044 90 T CA 1.532 63.627 62.100 -0.007 0.000 1.139 90 T CB -0.561 68.302 68.868 -0.008 0.000 0.867 90 T HN 0.389 nan 8.240 nan 0.000 0.454 91 T N 1.630 116.187 114.554 0.005 0.000 2.937 91 T HA 0.214 4.564 4.350 0.000 0.000 0.260 91 T C 2.468 177.181 174.700 0.021 0.000 1.051 91 T CA 0.770 62.878 62.100 0.013 0.000 1.141 91 T CB -0.383 68.495 68.868 0.017 0.000 0.879 91 T HN 0.417 nan 8.240 nan 0.000 0.459 92 A N 1.750 124.584 122.820 0.023 0.000 1.930 92 A HA -0.091 4.229 4.320 0.000 0.000 0.217 92 A C 2.481 180.081 177.584 0.027 0.000 1.175 92 A CA 1.904 53.962 52.037 0.036 0.000 0.627 92 A CB -1.250 17.775 19.000 0.041 0.000 0.815 92 A HN 0.483 nan 8.150 nan 0.000 0.443 93 T N 0.580 115.142 114.554 0.013 0.000 2.580 93 T HA -0.223 4.127 4.350 0.000 0.000 0.265 93 T C 1.992 176.700 174.700 0.013 0.000 1.063 93 T CA 2.616 64.722 62.100 0.010 0.000 1.170 93 T CB -1.307 67.562 68.868 0.002 0.000 0.863 93 T HN 0.748 nan 8.240 nan 0.000 0.418 94 V N 0.846 120.768 119.914 0.012 0.000 2.392 94 V HA -0.111 4.009 4.120 0.000 0.000 0.249 94 V C 2.435 178.538 176.094 0.015 0.000 1.059 94 V CA 1.477 63.784 62.300 0.012 0.000 1.051 94 V CB -1.395 30.434 31.823 0.011 0.000 0.658 94 V HN 0.426 nan 8.190 nan 0.000 0.455 95 L N 0.633 121.867 121.223 0.019 0.000 2.012 95 L HA -0.113 4.227 4.340 0.000 0.000 0.210 95 L C 2.968 179.852 176.870 0.023 0.000 1.073 95 L CA 1.968 56.821 54.840 0.023 0.000 0.748 95 L CB -0.781 41.295 42.059 0.029 0.000 0.891 95 L HN 0.458 nan 8.230 nan 0.000 0.431 96 A N -1.233 121.603 122.820 0.026 0.000 2.016 96 A HA -0.192 4.128 4.320 0.000 0.000 0.217 96 A C 2.212 179.808 177.584 0.020 0.000 1.162 96 A CA 1.046 53.099 52.037 0.026 0.000 0.662 96 A CB -0.367 18.652 19.000 0.031 0.000 0.812 96 A HN 0.459 nan 8.150 nan 0.000 0.450 97 Q N -0.174 119.637 119.800 0.017 0.000 2.030 97 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 97 Q C 2.239 178.247 176.000 0.013 0.000 0.986 97 Q CA 1.802 57.613 55.803 0.014 0.000 0.843 97 Q CB -0.349 28.396 28.738 0.011 0.000 0.904 97 Q HN 0.606 nan 8.270 nan 0.000 0.420 98 A N 0.792 123.620 122.820 0.013 0.000 1.865 98 A HA -0.204 4.116 4.320 0.000 0.000 0.217 98 A C 1.998 179.590 177.584 0.012 0.000 1.191 98 A CA 1.661 53.705 52.037 0.012 0.000 0.623 98 A CB -0.803 18.205 19.000 0.012 0.000 0.826 98 A HN 0.499 nan 8.150 nan 0.000 0.444 99 I N -0.553 120.025 120.570 0.014 0.000 2.315 99 I HA -0.232 3.938 4.170 0.000 0.000 0.248 99 I C 2.231 178.356 176.117 0.014 0.000 1.117 99 I CA 1.213 62.522 61.300 0.014 0.000 1.404 99 I CB -0.288 37.722 38.000 0.017 0.000 1.071 99 I HN 0.316 nan 8.210 nan 0.000 0.419 100 I N -0.015 120.564 120.570 0.015 0.000 2.333 100 I HA -0.197 3.973 4.170 0.000 0.000 0.246 100 I C 2.529 178.653 176.117 0.012 0.000 1.106 100 I CA 1.207 62.516 61.300 0.014 0.000 1.411 100 I CB -0.609 37.400 38.000 0.016 0.000 1.082 100 I HN 0.155 nan 8.210 nan 0.000 0.420 101 T N 0.509 115.069 114.554 0.011 0.000 2.652 101 T HA -0.176 4.174 4.350 0.000 0.000 0.267 101 T C 1.804 176.508 174.700 0.008 0.000 1.039 101 T CA 1.404 63.509 62.100 0.008 0.000 1.153 101 T CB -0.227 68.646 68.868 0.008 0.000 0.863 101 T HN 0.293 nan 8.240 nan 0.000 0.428 102 E N 0.644 120.849 120.200 0.008 0.000 2.150 102 E HA -0.010 4.340 4.350 0.000 0.000 0.193 102 E C 2.532 179.136 176.600 0.007 0.000 0.985 102 E CA 0.978 57.382 56.400 0.007 0.000 0.814 102 E CB -0.744 28.960 29.700 0.007 0.000 0.752 102 E HN 0.580 nan 8.360 nan 0.000 0.466 103 G N 1.746 110.552 108.800 0.009 0.000 2.453 103 G HA2 -0.213 3.748 3.960 0.000 0.000 0.215 103 G HA3 -0.213 3.748 3.960 0.000 0.000 0.215 103 G C 1.751 176.657 174.900 0.009 0.000 1.201 103 G CA 0.574 45.679 45.100 0.009 0.000 0.784 103 G HN 0.158 nan 8.290 nan 0.000 0.545 104 L N 0.196 121.425 121.223 0.009 0.000 2.043 104 L HA -0.165 4.175 4.340 0.000 0.000 0.212 104 L C 2.966 179.840 176.870 0.006 0.000 1.075 104 L CA 1.566 56.411 54.840 0.008 0.000 0.752 104 L CB -0.471 41.593 42.059 0.007 0.000 0.891 104 L HN 0.221 nan 8.230 nan 0.000 0.432 105 K N 0.104 120.507 120.400 0.005 0.000 2.059 105 K HA -0.239 4.081 4.320 0.000 0.000 0.212 105 K C 2.236 178.838 176.600 0.004 0.000 1.050 105 K CA 1.700 57.990 56.287 0.004 0.000 0.927 105 K CB -0.320 32.182 32.500 0.004 0.000 0.714 105 K HN 0.348 nan 8.250 nan 0.000 0.447 106 A N 0.834 123.657 122.820 0.005 0.000 1.902 106 A HA -0.122 4.198 4.320 0.000 0.000 0.217 106 A C 2.357 179.944 177.584 0.005 0.000 1.181 106 A CA 1.536 53.576 52.037 0.005 0.000 0.623 106 A CB -0.571 18.433 19.000 0.006 0.000 0.818 106 A HN 0.096 nan 8.150 nan 0.000 0.443 107 V N -0.248 119.669 119.914 0.006 0.000 2.427 107 V HA -0.172 3.948 4.120 0.000 0.000 0.248 107 V C 2.915 179.013 176.094 0.006 0.000 1.051 107 V CA 1.709 64.014 62.300 0.008 0.000 1.048 107 V CB -1.165 30.664 31.823 0.010 0.000 0.666 107 V HN 0.583 nan 8.190 nan 0.000 0.456 108 A N -0.131 122.692 122.820 0.005 0.000 2.119 108 A HA 0.113 4.433 4.320 0.000 0.000 0.217 108 A C 2.305 179.891 177.584 0.002 0.000 1.153 108 A CA 1.504 53.542 52.037 0.003 0.000 0.692 108 A CB -0.427 18.574 19.000 0.002 0.000 0.799 108 A HN 0.537 nan 8.150 nan 0.000 0.458 109 A N -1.776 121.045 122.820 0.002 0.000 1.970 109 A HA 0.391 4.711 4.320 0.000 0.000 0.216 109 A C 1.831 179.416 177.584 0.001 0.000 1.170 109 A CA 1.613 53.651 52.037 0.002 0.000 0.645 109 A CB -0.455 18.546 19.000 0.002 0.000 0.816 109 A HN 1.680 nan 8.150 nan 0.000 0.447 110 G N -2.609 106.192 108.800 0.002 0.000 2.227 110 G HA2 -0.126 3.834 3.960 0.000 0.000 0.168 110 G HA3 -0.126 3.834 3.960 0.000 0.000 0.168 110 G C 0.133 175.035 174.900 0.003 0.000 1.006 110 G CA 0.037 45.138 45.100 0.002 0.000 0.684 110 G HN 0.285 nan 8.290 nan 0.000 0.489 111 M N 1.489 121.091 119.600 0.004 0.000 2.235 111 M HA 0.266 4.746 4.480 0.000 0.000 0.351 111 M C 0.503 176.806 176.300 0.005 0.000 1.178 111 M CA -0.503 54.799 55.300 0.004 0.000 1.143 111 M CB 0.556 33.158 32.600 0.004 0.000 1.530 111 M HN 0.174 nan 8.290 nan 0.000 0.461 112 N N 4.360 123.063 118.700 0.005 0.000 2.440 112 N HA 0.021 4.761 4.740 0.000 0.000 0.265 112 N C -2.106 173.408 175.510 0.008 0.000 1.239 112 N CA -0.888 52.166 53.050 0.006 0.000 0.909 112 N CB 1.035 39.525 38.487 0.005 0.000 1.066 112 N HN 0.335 nan 8.380 nan 0.000 0.474 113 P HA -0.119 nan 4.420 nan 0.000 0.215 113 P C 1.737 179.044 177.300 0.010 0.000 1.157 113 P CA 1.295 64.401 63.100 0.011 0.000 0.868 113 P CB 0.190 31.899 31.700 0.015 0.000 0.788 114 M N -0.771 118.835 119.600 0.010 0.000 2.149 114 M HA -0.151 4.329 4.480 0.000 0.000 0.261 114 M C 1.408 177.712 176.300 0.007 0.000 1.064 114 M CA 1.688 56.994 55.300 0.009 0.000 1.102 114 M CB -1.644 30.961 32.600 0.009 0.000 1.369 114 M HN -0.025 nan 8.290 nan 0.000 0.408 115 D N 0.340 120.744 120.400 0.006 0.000 2.123 115 D HA -0.010 4.630 4.640 0.000 0.000 0.200 115 D C 2.295 178.598 176.300 0.005 0.000 0.976 115 D CA 0.842 54.845 54.000 0.005 0.000 0.831 115 D CB -0.150 40.653 40.800 0.004 0.000 0.974 115 D HN 0.285 nan 8.370 nan 0.000 0.469 116 L N 0.712 121.938 121.223 0.006 0.000 2.017 116 L HA -0.179 4.161 4.340 0.000 0.000 0.208 116 L C 2.469 179.343 176.870 0.006 0.000 1.073 116 L CA 1.222 56.066 54.840 0.006 0.000 0.745 116 L CB -0.275 41.789 42.059 0.008 0.000 0.894 116 L HN -0.014 nan 8.230 nan 0.000 0.432 117 K N 0.275 120.680 120.400 0.007 0.000 1.978 117 K HA -0.276 4.044 4.320 0.000 0.000 0.214 117 K C 2.307 178.909 176.600 0.004 0.000 1.049 117 K CA 1.797 58.088 56.287 0.007 0.000 0.939 117 K CB -0.167 32.338 32.500 0.008 0.000 0.721 117 K HN 0.021 nan 8.250 nan 0.000 0.441 118 R N -0.382 120.120 120.500 0.003 0.000 2.140 118 R HA -0.187 4.153 4.340 0.000 0.000 0.250 118 R C 2.323 178.624 176.300 0.001 0.000 1.150 118 R CA 1.975 58.076 56.100 0.001 0.000 0.966 118 R CB -0.718 29.582 30.300 0.001 0.000 0.869 118 R HN 0.528 nan 8.270 nan 0.000 0.445 119 G N 0.179 108.980 108.800 0.002 0.000 2.418 119 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 119 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 119 G C 1.379 176.280 174.900 0.002 0.000 1.158 119 G CA 0.959 46.060 45.100 0.002 0.000 0.771 119 G HN 0.299 nan 8.290 nan 0.000 0.545 120 I N 0.723 121.295 120.570 0.003 0.000 2.500 120 I HA -0.034 4.136 4.170 0.000 0.000 0.252 120 I C 2.014 178.131 176.117 -0.000 0.000 1.142 120 I CA 0.702 62.004 61.300 0.003 0.000 1.451 120 I CB -0.080 37.923 38.000 0.005 0.000 1.093 120 I HN -0.009 nan 8.210 nan 0.000 0.430 121 D N 1.087 121.486 120.400 -0.002 0.000 2.117 121 D HA -0.182 4.458 4.640 0.000 0.000 0.198 121 D C 2.088 178.384 176.300 -0.008 0.000 0.982 121 D CA 1.121 55.116 54.000 -0.007 0.000 0.828 121 D CB -0.118 40.678 40.800 -0.008 0.000 0.967 121 D HN 0.241 nan 8.370 nan 0.000 0.464 122 K N 0.596 120.994 120.400 -0.005 0.000 2.097 122 K HA -0.040 4.280 4.320 0.000 0.000 0.205 122 K C 1.947 178.546 176.600 -0.003 0.000 1.050 122 K CA 1.053 57.337 56.287 -0.004 0.000 0.938 122 K CB 0.046 32.545 32.500 -0.002 0.000 0.718 122 K HN 0.005 nan 8.250 nan 0.000 0.442 123 A N 0.526 123.346 122.820 -0.001 0.000 1.930 123 A HA -0.085 4.235 4.320 0.000 0.000 0.217 123 A C 2.169 179.753 177.584 -0.001 0.000 1.175 123 A CA 1.427 53.464 52.037 0.001 0.000 0.627 123 A CB -0.457 18.544 19.000 0.003 0.000 0.815 123 A HN 0.165 nan 8.150 nan 0.000 0.443 124 V N -0.196 119.716 119.914 -0.004 0.000 2.379 124 V HA -0.183 3.937 4.120 0.000 0.000 0.245 124 V C 2.724 178.811 176.094 -0.012 0.000 1.044 124 V CA 2.337 64.632 62.300 -0.008 0.000 1.036 124 V CB -1.182 30.633 31.823 -0.013 0.000 0.664 124 V HN 0.616 nan 8.190 nan 0.000 0.453 125 T N 0.715 115.261 114.554 -0.013 0.000 2.720 125 T HA -0.169 4.181 4.350 0.000 0.000 0.268 125 T C 1.970 176.665 174.700 -0.009 0.000 1.037 125 T CA 1.656 63.748 62.100 -0.014 0.000 1.144 125 T CB -0.385 68.475 68.868 -0.013 0.000 0.864 125 T HN 0.553 nan 8.240 nan 0.000 0.444 126 A N 1.011 123.828 122.820 -0.005 0.000 2.016 126 A HA 0.454 4.774 4.320 0.000 0.000 0.217 126 A C 2.582 180.167 177.584 0.001 0.000 1.162 126 A CA 1.252 53.288 52.037 -0.001 0.000 0.662 126 A CB -0.804 18.197 19.000 0.001 0.000 0.812 126 A HN 0.483 nan 8.150 nan 0.000 0.450 127 A N -0.188 122.632 122.820 0.001 0.000 1.877 127 A HA -0.006 4.314 4.320 0.000 0.000 0.216 127 A C 2.184 179.770 177.584 0.003 0.000 1.186 127 A CA 1.756 53.795 52.037 0.004 0.000 0.620 127 A CB -0.971 18.032 19.000 0.004 0.000 0.822 127 A HN 0.357 nan 8.150 nan 0.000 0.443 128 V N 0.063 119.976 119.914 -0.002 0.000 2.255 128 V HA -0.287 3.833 4.120 0.000 0.000 0.247 128 V C 2.583 178.677 176.094 0.000 0.000 1.051 128 V CA 2.495 64.793 62.300 -0.004 0.000 1.018 128 V CB -0.935 30.880 31.823 -0.012 0.000 0.641 128 V HN 0.536 nan 8.190 nan 0.000 0.445 129 E N -0.035 120.165 120.200 -0.000 0.000 2.085 129 E HA -0.240 4.110 4.350 0.000 0.000 0.194 129 E C 2.177 178.781 176.600 0.006 0.000 0.994 129 E CA 1.540 57.941 56.400 0.002 0.000 0.801 129 E CB -0.331 29.369 29.700 0.001 0.000 0.743 129 E HN 0.642 nan 8.360 nan 0.000 0.453 130 E N -0.511 119.694 120.200 0.007 0.000 2.204 130 E HA -0.084 4.266 4.350 0.000 0.000 0.194 130 E C 1.620 178.228 176.600 0.013 0.000 0.989 130 E CA 0.332 56.738 56.400 0.011 0.000 0.824 130 E CB -0.105 29.602 29.700 0.012 0.000 0.756 130 E HN 0.141 nan 8.360 nan 0.000 0.477 131 L N 0.293 121.523 121.223 0.012 0.000 2.313 131 L HA 0.026 4.366 4.340 0.000 0.000 0.214 131 L C 1.469 178.347 176.870 0.013 0.000 1.119 131 L CA 1.418 56.266 54.840 0.014 0.000 0.809 131 L CB 0.029 42.096 42.059 0.012 0.000 0.933 131 L HN -0.033 nan 8.230 nan 0.000 0.449 132 K N -1.287 119.119 120.400 0.010 0.000 2.243 132 K HA 0.130 4.450 4.320 0.000 0.000 0.201 132 K C 1.972 178.578 176.600 0.011 0.000 1.051 132 K CA 0.814 57.107 56.287 0.010 0.000 0.970 132 K CB -0.023 32.481 32.500 0.007 0.000 0.755 132 K HN 0.324 nan 8.250 nan 0.000 0.465 133 A N 1.186 124.013 122.820 0.012 0.000 1.975 133 A HA 0.002 4.322 4.320 0.000 0.000 0.215 133 A C 1.959 179.552 177.584 0.016 0.000 1.170 133 A CA 0.608 52.653 52.037 0.013 0.000 0.656 133 A CB -0.304 18.703 19.000 0.012 0.000 0.821 133 A HN 0.208 nan 8.150 nan 0.000 0.449 134 L N -0.275 120.959 121.223 0.018 0.000 2.291 134 L HA 0.024 4.364 4.340 0.000 0.000 0.214 134 L C 1.291 178.174 176.870 0.021 0.000 1.120 134 L CA 0.457 55.310 54.840 0.023 0.000 0.799 134 L CB -0.046 42.028 42.059 0.025 0.000 0.925 134 L HN 0.357 nan 8.230 nan 0.000 0.446 135 S N -0.075 115.635 115.700 0.018 0.000 2.525 135 S HA 0.109 4.579 4.470 0.000 0.000 0.285 135 S C -0.170 174.439 174.600 0.015 0.000 1.283 135 S CA -0.545 57.664 58.200 0.016 0.000 1.072 135 S CB 0.495 63.703 63.200 0.014 0.000 0.867 135 S HN 0.060 nan 8.310 nan 0.000 0.492 136 V N 9.303 129.226 119.914 0.015 0.000 2.348 136 V HA 0.323 4.443 4.120 0.000 0.000 0.270 136 V C -2.037 174.064 176.094 0.012 0.000 1.037 136 V CA -1.895 60.413 62.300 0.014 0.000 0.872 136 V CB 0.781 32.613 31.823 0.015 0.000 1.002 136 V HN 0.745 nan 8.190 nan 0.000 0.464 137 P HA 0.071 nan 4.420 nan 0.000 0.266 137 P C -0.501 176.804 177.300 0.008 0.000 1.195 137 P CA -0.096 63.009 63.100 0.009 0.000 0.768 137 P CB 0.413 32.118 31.700 0.008 0.000 0.838 138 C N 3.413 122.717 119.300 0.007 0.000 2.362 138 C HA 0.451 4.911 4.460 0.000 0.000 0.309 138 C C 1.179 176.172 174.990 0.004 0.000 1.110 138 C CA 0.238 59.260 59.018 0.006 0.000 1.485 138 C CB -1.178 26.566 27.740 0.006 0.000 1.949 138 C HN 0.592 nan 8.230 nan 0.000 0.419 139 S N 1.621 117.323 115.700 0.004 0.000 3.056 139 S HA 0.108 4.578 4.470 0.000 0.000 0.255 139 S C 0.242 174.843 174.600 0.002 0.000 1.079 139 S CA -0.054 58.148 58.200 0.003 0.000 0.810 139 S CB -0.029 63.173 63.200 0.003 0.000 0.810 139 S HN 0.934 nan 8.310 nan 0.000 0.477 140 D N 2.141 122.542 120.400 0.002 0.000 2.357 140 D HA 0.092 4.732 4.640 0.000 0.000 0.242 140 D C 0.946 177.246 176.300 0.001 0.000 1.153 140 D CA 0.284 54.285 54.000 0.002 0.000 0.918 140 D CB 0.822 41.623 40.800 0.002 0.000 1.181 140 D HN 0.231 nan 8.370 nan 0.000 0.435 141 S N 0.097 115.797 115.700 0.000 0.000 2.555 141 S HA -0.165 4.305 4.470 0.000 0.000 0.230 141 S C 1.502 176.102 174.600 0.000 0.000 0.978 141 S CA 0.637 58.837 58.200 -0.000 0.000 0.934 141 S CB -0.249 62.950 63.200 -0.001 0.000 0.766 141 S HN 0.629 nan 8.310 nan 0.000 0.533 142 K N 1.495 121.895 120.400 0.001 0.000 2.076 142 K HA 0.187 4.507 4.320 0.000 0.000 0.204 142 K C 2.229 178.830 176.600 0.002 0.000 1.051 142 K CA 0.911 57.198 56.287 0.001 0.000 0.949 142 K CB -0.539 31.962 32.500 0.002 0.000 0.726 142 K HN 0.387 nan 8.250 nan 0.000 0.443 143 A N 0.994 123.815 122.820 0.002 0.000 2.014 143 A HA -0.015 4.305 4.320 0.000 0.000 0.218 143 A C 1.943 179.529 177.584 0.002 0.000 1.163 143 A CA 0.907 52.946 52.037 0.003 0.000 0.652 143 A CB -0.386 18.617 19.000 0.004 0.000 0.808 143 A HN 0.338 nan 8.150 nan 0.000 0.449 144 I N -0.666 119.905 120.570 0.001 0.000 2.617 144 I HA -0.148 4.022 4.170 0.000 0.000 0.256 144 I C 2.702 178.819 176.117 0.001 0.000 1.167 144 I CA 0.837 62.137 61.300 0.001 0.000 1.469 144 I CB -0.042 37.957 38.000 -0.001 0.000 1.098 144 I HN 0.334 nan 8.210 nan 0.000 0.436 145 A N -0.051 122.770 122.820 0.000 0.000 2.021 145 A HA -0.115 4.205 4.320 0.000 0.000 0.216 145 A C 2.211 179.795 177.584 0.000 0.000 1.163 145 A CA 0.820 52.857 52.037 0.000 0.000 0.676 145 A CB -0.231 18.769 19.000 -0.000 0.000 0.818 145 A HN 0.389 nan 8.150 nan 0.000 0.453 146 Q N -0.448 119.352 119.800 0.001 0.000 2.049 146 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 146 Q C 2.134 178.134 176.000 0.001 0.000 0.971 146 Q CA 1.493 57.297 55.803 0.000 0.000 0.833 146 Q CB -0.333 28.406 28.738 0.001 0.000 0.896 146 Q HN 0.435 nan 8.270 nan 0.000 0.434 147 V N 0.905 120.820 119.914 0.002 0.000 2.255 147 V HA -0.258 3.862 4.120 0.000 0.000 0.247 147 V C 2.306 178.402 176.094 0.004 0.000 1.051 147 V CA 2.149 64.451 62.300 0.004 0.000 1.018 147 V CB -1.322 30.505 31.823 0.006 0.000 0.641 147 V HN 0.584 nan 8.190 nan 0.000 0.445 148 G N -0.688 108.115 108.800 0.004 0.000 2.469 148 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 148 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 148 G C 1.667 176.568 174.900 0.003 0.000 1.150 148 G CA 1.746 46.849 45.100 0.004 0.000 0.763 148 G HN 0.502 nan 8.290 nan 0.000 0.561 149 T N 1.276 115.830 114.554 0.001 0.000 2.701 149 T HA -0.023 4.327 4.350 0.000 0.000 0.263 149 T C 2.421 177.120 174.700 -0.002 0.000 1.040 149 T CA 1.060 63.159 62.100 -0.001 0.000 1.147 149 T CB -0.178 68.689 68.868 -0.002 0.000 0.865 149 T HN 0.272 nan 8.240 nan 0.000 0.426 150 I N 1.375 121.944 120.570 -0.003 0.000 2.208 150 I HA -0.184 3.986 4.170 0.000 0.000 0.245 150 I C 2.647 178.762 176.117 -0.004 0.000 1.097 150 I CA 1.012 62.309 61.300 -0.005 0.000 1.363 150 I CB -0.465 37.531 38.000 -0.006 0.000 1.051 150 I HN 0.158 nan 8.210 nan 0.000 0.413 151 S N 0.437 116.138 115.700 0.001 0.000 2.442 151 S HA -0.078 4.392 4.470 0.000 0.000 0.236 151 S C 1.754 176.356 174.600 0.004 0.000 1.007 151 S CA 1.270 59.474 58.200 0.005 0.000 0.965 151 S CB -0.204 63.004 63.200 0.013 0.000 0.773 151 S HN 0.563 nan 8.310 nan 0.000 0.504 152 A N 0.799 123.620 122.820 0.002 0.000 2.460 152 A HA 0.433 4.753 4.320 0.000 0.000 0.258 152 A C 0.566 178.148 177.584 -0.003 0.000 1.300 152 A CA -0.255 51.783 52.037 0.001 0.000 0.913 152 A CB -0.318 18.683 19.000 0.003 0.000 1.031 152 A HN 0.384 nan 8.150 nan 0.000 0.512 153 N N -0.282 118.415 118.700 -0.005 0.000 2.753 153 N HA -0.203 4.537 4.740 0.000 0.000 0.252 153 N C 0.269 175.774 175.510 -0.009 0.000 1.071 153 N CA 1.077 54.122 53.050 -0.009 0.000 0.690 153 N CB -1.833 36.649 38.487 -0.009 0.000 0.906 153 N HN 0.604 nan 8.380 nan 0.000 0.552 154 S N -2.147 113.548 115.700 -0.008 0.000 3.228 154 S HA -0.251 4.219 4.470 0.000 0.000 0.282 154 S C -0.221 174.376 174.600 -0.006 0.000 1.286 154 S CA 0.946 59.141 58.200 -0.009 0.000 1.066 154 S CB -1.282 61.911 63.200 -0.011 0.000 1.277 154 S HN 0.817 nan 8.310 nan 0.000 0.661 155 D N 1.403 121.800 120.400 -0.005 0.000 2.347 155 D HA 0.381 5.021 4.640 0.000 0.000 0.235 155 D C 1.003 177.302 176.300 -0.002 0.000 1.149 155 D CA -0.250 53.748 54.000 -0.003 0.000 0.850 155 D CB 0.615 41.413 40.800 -0.003 0.000 1.061 155 D HN 0.382 nan 8.370 nan 0.000 0.487 156 E N 1.314 121.512 120.200 -0.003 0.000 2.152 156 E HA -0.109 4.241 4.350 0.000 0.000 0.192 156 E C 1.501 178.100 176.600 -0.001 0.000 0.983 156 E CA 0.859 57.258 56.400 -0.002 0.000 0.818 156 E CB 0.170 29.869 29.700 -0.002 0.000 0.758 156 E HN 0.541 nan 8.360 nan 0.000 0.467 157 T N 1.052 115.605 114.554 -0.002 0.000 2.685 157 T HA -0.190 4.160 4.350 0.000 0.000 0.268 157 T C 2.109 176.809 174.700 -0.001 0.000 1.034 157 T CA 1.590 63.689 62.100 -0.001 0.000 1.149 157 T CB -0.319 68.548 68.868 -0.001 0.000 0.860 157 T HN 0.023 nan 8.240 nan 0.000 0.449 158 V N 1.244 121.158 119.914 -0.000 0.000 2.535 158 V HA 0.068 4.188 4.120 0.000 0.000 0.246 158 V C 2.964 179.058 176.094 0.001 0.000 1.045 158 V CA 1.448 63.748 62.300 0.001 0.000 1.058 158 V CB -1.491 30.333 31.823 0.003 0.000 0.689 158 V HN 0.577 nan 8.190 nan 0.000 0.461 159 G N 0.027 108.827 108.800 0.001 0.000 2.503 159 G HA2 -0.349 3.611 3.960 0.000 0.000 0.221 159 G HA3 -0.349 3.611 3.960 0.000 0.000 0.221 159 G C 1.651 176.551 174.900 -0.000 0.000 1.131 159 G CA 1.379 46.479 45.100 0.000 0.000 0.756 159 G HN 0.495 nan 8.290 nan 0.000 0.572 160 K N -0.369 120.031 120.400 -0.001 0.000 2.076 160 K HA 0.193 4.513 4.320 0.000 0.000 0.204 160 K C 2.504 179.103 176.600 -0.002 0.000 1.051 160 K CA 0.378 56.664 56.287 -0.001 0.000 0.949 160 K CB -0.212 32.287 32.500 -0.001 0.000 0.726 160 K HN 0.310 nan 8.250 nan 0.000 0.443 161 L N 0.924 122.147 121.223 -0.001 0.000 2.131 161 L HA -0.172 4.168 4.340 0.000 0.000 0.210 161 L C 2.140 179.008 176.870 -0.003 0.000 1.092 161 L CA 1.004 55.843 54.840 -0.002 0.000 0.759 161 L CB -0.147 41.911 42.059 -0.001 0.000 0.903 161 L HN 0.244 nan 8.230 nan 0.000 0.435 162 I N -0.935 119.633 120.570 -0.002 0.000 2.235 162 I HA -0.199 3.971 4.170 0.000 0.000 0.241 162 I C 2.753 178.867 176.117 -0.005 0.000 1.085 162 I CA 0.949 62.247 61.300 -0.004 0.000 1.378 162 I CB -0.548 37.451 38.000 -0.002 0.000 1.076 162 I HN 0.136 nan 8.210 nan 0.000 0.415 163 A N 0.649 123.467 122.820 -0.003 0.000 1.958 163 A HA -0.267 4.053 4.320 0.000 0.000 0.221 163 A C 2.206 179.787 177.584 -0.004 0.000 1.178 163 A CA 2.032 54.067 52.037 -0.003 0.000 0.642 163 A CB -0.651 18.348 19.000 -0.002 0.000 0.816 163 A HN 0.502 nan 8.150 nan 0.000 0.453 164 E N -0.640 119.557 120.200 -0.004 0.000 2.046 164 E HA -0.012 4.338 4.350 0.000 0.000 0.190 164 E C 2.435 179.032 176.600 -0.005 0.000 0.982 164 E CA 0.735 57.133 56.400 -0.004 0.000 0.800 164 E CB -0.291 29.407 29.700 -0.003 0.000 0.756 164 E HN 0.610 nan 8.360 nan 0.000 0.449 165 A N 1.445 124.261 122.820 -0.006 0.000 1.883 165 A HA -0.216 4.104 4.320 0.000 0.000 0.217 165 A C 2.195 179.774 177.584 -0.009 0.000 1.186 165 A CA 1.535 53.567 52.037 -0.008 0.000 0.624 165 A CB -0.500 18.495 19.000 -0.009 0.000 0.822 165 A HN 0.143 nan 8.150 nan 0.000 0.444 166 M N -1.261 118.333 119.600 -0.009 0.000 2.132 166 M HA -0.160 4.320 4.480 0.000 0.000 0.263 166 M C 1.893 178.189 176.300 -0.008 0.000 1.065 166 M CA 1.930 57.224 55.300 -0.010 0.000 1.122 166 M CB -0.545 32.049 32.600 -0.010 0.000 1.365 166 M HN 0.426 nan 8.290 nan 0.000 0.411 167 D N 0.456 120.852 120.400 -0.006 0.000 2.182 167 D HA -0.151 4.489 4.640 0.000 0.000 0.201 167 D C 1.974 178.271 176.300 -0.005 0.000 0.986 167 D CA 1.140 55.137 54.000 -0.005 0.000 0.847 167 D CB 0.216 41.013 40.800 -0.004 0.000 0.942 167 D HN 0.053 nan 8.370 nan 0.000 0.467 168 K N -0.314 120.083 120.400 -0.006 0.000 1.991 168 K HA -0.021 4.299 4.320 0.000 0.000 0.207 168 K C 2.079 178.676 176.600 -0.006 0.000 1.045 168 K CA 1.280 57.564 56.287 -0.005 0.000 0.937 168 K CB -0.485 32.012 32.500 -0.006 0.000 0.720 168 K HN 0.261 nan 8.250 nan 0.000 0.438 169 V N -3.059 116.851 119.914 -0.007 0.000 3.644 169 V HA 0.364 4.484 4.120 0.000 0.000 0.267 169 V C 0.908 176.997 176.094 -0.008 0.000 1.277 169 V CA 0.313 62.609 62.300 -0.007 0.000 1.096 169 V CB -0.281 31.536 31.823 -0.009 0.000 0.828 169 V HN 0.399 nan 8.190 nan 0.000 0.446 170 G N 1.067 109.862 108.800 -0.008 0.000 2.549 170 G HA2 -0.156 3.804 3.960 0.000 0.000 0.404 170 G HA3 -0.156 3.804 3.960 0.000 0.000 0.404 170 G C 0.047 174.941 174.900 -0.010 0.000 1.292 170 G CA -0.009 45.086 45.100 -0.007 0.000 0.935 170 G HN 0.219 nan 8.290 nan 0.000 0.512 171 K N 0.074 120.469 120.400 -0.008 0.000 2.296 171 K HA 0.065 4.385 4.320 0.000 0.000 0.200 171 K C 1.523 178.115 176.600 -0.013 0.000 1.048 171 K CA 1.401 57.682 56.287 -0.010 0.000 0.966 171 K CB 0.103 32.599 32.500 -0.006 0.000 0.754 171 K HN 0.437 nan 8.250 nan 0.000 0.466 172 E N 0.198 120.392 120.200 -0.011 0.000 2.489 172 E HA 0.064 4.414 4.350 0.000 0.000 0.204 172 E C 0.750 177.342 176.600 -0.014 0.000 1.006 172 E CA -0.015 56.378 56.400 -0.012 0.000 0.936 172 E CB 0.779 30.475 29.700 -0.005 0.000 1.002 172 E HN 0.196 nan 8.360 nan 0.000 0.488 173 G N 1.326 110.117 108.800 -0.014 0.000 2.544 173 G HA2 0.238 4.198 3.960 0.000 0.000 0.242 173 G HA3 0.238 4.198 3.960 0.000 0.000 0.242 173 G C 0.220 175.108 174.900 -0.020 0.000 1.247 173 G CA -0.416 44.676 45.100 -0.013 0.000 0.840 173 G HN -0.064 nan 8.290 nan 0.000 0.578 174 V N 2.169 122.073 119.914 -0.017 0.000 2.427 174 V HA 0.273 4.393 4.120 0.000 0.000 0.268 174 V C 0.301 176.380 176.094 -0.025 0.000 1.046 174 V CA 0.169 62.455 62.300 -0.023 0.000 0.970 174 V CB 0.106 31.921 31.823 -0.015 0.000 1.001 174 V HN 0.457 nan 8.190 nan 0.000 0.476 175 I N 4.241 124.790 120.570 -0.035 0.000 2.466 175 I HA 0.557 4.727 4.170 0.000 0.000 0.289 175 I C 0.041 176.140 176.117 -0.030 0.000 1.026 175 I CA -0.220 61.062 61.300 -0.029 0.000 1.078 175 I CB 2.235 40.217 38.000 -0.029 0.000 1.249 175 I HN 0.466 nan 8.210 nan 0.000 0.429 176 T N 4.662 119.205 114.554 -0.019 0.000 2.924 176 T HA 0.613 4.963 4.350 0.000 0.000 0.291 176 T C -0.942 173.755 174.700 -0.005 0.000 1.045 176 T CA -0.656 61.437 62.100 -0.012 0.000 1.015 176 T CB 2.719 71.581 68.868 -0.011 0.000 1.103 176 T HN 0.382 nan 8.240 nan 0.000 0.496 177 V N 1.982 121.897 119.914 0.002 0.000 2.735 177 V HA 0.809 4.929 4.120 0.000 0.000 0.310 177 V C -1.024 175.073 176.094 0.005 0.000 1.061 177 V CA -0.565 61.738 62.300 0.004 0.000 0.913 177 V CB 1.640 33.468 31.823 0.008 0.000 1.005 177 V HN 1.083 nan 8.190 nan 0.000 0.428 178 E N 3.448 123.649 120.200 0.002 0.000 2.437 178 E HA 0.539 4.889 4.350 0.000 0.000 0.253 178 E C -1.507 175.094 176.600 0.001 0.000 0.905 178 E CA -1.103 55.298 56.400 0.002 0.000 0.871 178 E CB 1.054 30.754 29.700 -0.000 0.000 1.649 178 E HN 0.502 nan 8.360 nan 0.000 0.422 179 D N -0.009 120.391 120.400 0.000 0.000 2.341 179 D HA 0.339 4.979 4.640 0.000 0.000 0.245 179 D C -0.006 176.293 176.300 -0.001 0.000 1.106 179 D CA 0.163 54.163 54.000 -0.000 0.000 0.905 179 D CB 1.383 42.183 40.800 -0.000 0.000 1.202 179 D HN 0.546 nan 8.370 nan 0.000 0.426 180 G N -0.950 107.850 108.800 -0.001 0.000 2.511 180 G HA2 0.405 4.365 3.960 0.000 0.000 0.316 180 G HA3 0.405 4.365 3.960 0.000 0.000 0.316 180 G C 0.628 175.527 174.900 -0.002 0.000 1.210 180 G CA -0.444 44.655 45.100 -0.002 0.000 0.969 180 G HN 0.429 nan 8.290 nan 0.000 0.492 181 T N -3.615 110.937 114.554 -0.003 0.000 3.044 181 T HA 0.546 4.896 4.350 0.000 0.000 0.260 181 T C 0.748 175.446 174.700 -0.003 0.000 1.019 181 T CA 0.517 62.615 62.100 -0.003 0.000 0.921 181 T CB 0.296 69.162 68.868 -0.003 0.000 1.053 181 T HN 1.886 nan 8.240 nan 0.000 0.533 182 G N 1.091 109.889 108.800 -0.002 0.000 2.352 182 G HA2 0.315 4.275 3.960 0.000 0.000 0.303 182 G HA3 0.315 4.275 3.960 0.000 0.000 0.303 182 G C -1.321 173.578 174.900 -0.002 0.000 1.593 182 G CA -1.048 44.051 45.100 -0.002 0.000 0.963 182 G HN 0.336 nan 8.290 nan 0.000 0.685 183 L N 1.370 122.592 121.223 -0.002 0.000 2.780 183 L HA 0.308 4.648 4.340 0.000 0.000 0.275 183 L C -0.165 176.704 176.870 -0.002 0.000 1.153 183 L CA 1.511 56.350 54.840 -0.002 0.000 0.993 183 L CB -0.803 41.255 42.059 -0.002 0.000 1.319 183 L HN 0.834 nan 8.230 nan 0.000 0.479 184 Q N 3.589 123.388 119.800 -0.002 0.000 3.592 184 Q HA 0.024 4.364 4.340 0.000 0.000 0.129 184 Q C -1.492 174.507 176.000 -0.002 0.000 0.951 184 Q CA -0.429 55.373 55.803 -0.002 0.000 1.318 184 Q CB 0.485 29.222 28.738 -0.002 0.000 1.298 184 Q HN 0.666 nan 8.270 nan 0.000 0.613 185 D N 3.204 123.602 120.400 -0.002 0.000 2.424 185 D HA 0.109 4.749 4.640 0.000 0.000 0.244 185 D C -0.080 176.219 176.300 -0.002 0.000 1.134 185 D CA 0.619 54.618 54.000 -0.002 0.000 0.881 185 D CB 0.976 41.775 40.800 -0.002 0.000 1.191 185 D HN 0.317 nan 8.370 nan 0.000 0.445 186 E N 0.502 120.701 120.200 -0.003 0.000 2.263 186 E HA 0.613 4.963 4.350 0.000 0.000 0.264 186 E C -0.894 175.704 176.600 -0.004 0.000 0.923 186 E CA -1.005 55.393 56.400 -0.003 0.000 0.802 186 E CB 2.321 32.019 29.700 -0.004 0.000 1.228 186 E HN 0.082 nan 8.360 nan 0.000 0.417 187 L N 1.874 123.094 121.223 -0.004 0.000 2.470 187 L HA 0.451 4.791 4.340 0.000 0.000 0.268 187 L C -1.983 174.884 176.870 -0.005 0.000 0.964 187 L CA -0.233 54.605 54.840 -0.004 0.000 0.839 187 L CB 1.776 43.833 42.059 -0.004 0.000 1.276 187 L HN 0.448 nan 8.230 nan 0.000 0.403 188 D N 4.124 124.521 120.400 -0.005 0.000 2.966 188 D HA 0.375 5.015 4.640 0.000 0.000 0.222 188 D C -1.091 175.205 176.300 -0.006 0.000 1.292 188 D CA -0.192 53.805 54.000 -0.006 0.000 0.907 188 D CB 2.818 43.614 40.800 -0.006 0.000 1.621 188 D HN 0.215 nan 8.370 nan 0.000 0.557 189 V N 1.542 121.452 119.914 -0.006 0.000 2.509 189 V HA 0.580 4.700 4.120 0.000 0.000 0.284 189 V C 0.440 176.531 176.094 -0.006 0.000 1.047 189 V CA -0.536 61.760 62.300 -0.006 0.000 0.952 189 V CB 1.542 33.362 31.823 -0.005 0.000 0.988 189 V HN 0.457 nan 8.190 nan 0.000 0.469 190 V N 1.170 121.081 119.914 -0.005 0.000 3.007 190 V HA 0.603 4.723 4.120 0.000 0.000 0.311 190 V C -0.206 175.886 176.094 -0.003 0.000 1.120 190 V CA -1.035 61.262 62.300 -0.005 0.000 0.980 190 V CB 2.185 34.004 31.823 -0.007 0.000 1.033 190 V HN 0.705 nan 8.190 nan 0.000 0.429 191 E N 2.588 122.786 120.200 -0.003 0.000 2.070 191 E HA 0.257 4.607 4.350 0.000 0.000 0.249 191 E C 0.440 177.042 176.600 0.003 0.000 1.247 191 E CA 0.838 57.237 56.400 -0.001 0.000 1.009 191 E CB 0.027 29.725 29.700 -0.003 0.000 1.093 191 E HN 1.010 nan 8.360 nan 0.000 0.443 192 G N 1.262 110.066 108.800 0.007 0.000 2.788 192 G HA2 0.775 4.735 3.960 0.000 0.000 0.293 192 G HA3 0.775 4.735 3.960 0.000 0.000 0.293 192 G C -0.704 174.212 174.900 0.027 0.000 1.305 192 G CA -0.618 44.491 45.100 0.016 0.000 1.005 192 G HN 0.336 nan 8.290 nan 0.000 0.496 193 M N -0.198 119.430 119.600 0.047 0.000 2.490 193 M HA 0.416 4.896 4.480 0.000 0.000 0.286 193 M C -2.191 174.176 176.300 0.111 0.000 1.185 193 M CA -0.618 54.727 55.300 0.075 0.000 0.912 193 M CB 2.505 35.157 32.600 0.086 0.000 1.744 193 M HN 0.690 nan 8.290 nan 0.000 0.494 194 Q N 3.528 123.401 119.800 0.122 0.000 2.331 194 Q HA 0.686 5.026 4.340 0.000 0.000 0.272 194 Q C -2.145 173.962 176.000 0.178 0.000 1.062 194 Q CA -0.660 55.192 55.803 0.082 0.000 0.806 194 Q CB 2.243 30.971 28.738 -0.015 0.000 1.312 194 Q HN 0.599 nan 8.270 nan 0.000 0.431 195 F N -0.182 119.764 119.950 -0.007 0.000 2.654 195 F HA 0.574 5.101 4.527 0.000 0.000 0.334 195 F C -0.444 175.353 175.800 -0.004 0.000 1.078 195 F CA -1.299 56.699 58.000 -0.003 0.000 0.986 195 F CB 0.843 39.843 39.000 0.001 0.000 1.362 195 F HN 0.332 nan 8.300 nan 0.000 0.498 196 D N 1.929 122.437 120.400 0.180 0.000 3.057 196 D HA 0.200 4.840 4.640 0.000 0.000 0.246 196 D C -0.315 176.043 176.300 0.096 0.000 1.238 196 D CA 0.180 54.222 54.000 0.070 0.000 0.949 196 D CB -0.193 40.657 40.800 0.084 0.000 1.086 196 D HN 0.244 nan 8.370 nan 0.000 0.487 197 R N 0.183 120.695 120.500 0.020 0.000 2.538 197 R HA 0.561 4.901 4.340 0.000 0.000 0.292 197 R C 0.383 176.604 176.300 -0.132 0.000 1.008 197 R CA -0.691 55.443 56.100 0.056 0.000 0.896 197 R CB 2.138 32.657 30.300 0.365 0.000 1.187 197 R HN 0.178 nan 8.270 nan 0.000 0.440 198 G N 1.091 109.810 108.800 -0.135 0.000 2.671 198 G HA2 0.416 4.376 3.960 0.000 0.000 0.275 198 G HA3 0.416 4.376 3.960 0.000 0.000 0.275 198 G C -0.736 174.077 174.900 -0.145 0.000 1.368 198 G CA -0.517 44.421 45.100 -0.271 0.000 1.044 198 G HN 0.450 nan 8.290 nan 0.000 0.543 199 Y N -0.869 119.460 120.300 0.048 0.000 2.411 199 Y HA 0.386 4.936 4.550 0.000 0.000 0.333 199 Y C 1.309 177.296 175.900 0.146 0.000 1.186 199 Y CA -1.065 57.101 58.100 0.110 0.000 1.381 199 Y CB 0.521 39.095 38.460 0.189 0.000 1.273 199 Y HN 0.180 nan 8.280 nan 0.000 0.546 200 L N 1.705 123.150 121.223 0.370 0.000 2.456 200 L HA -0.022 4.318 4.340 0.000 0.000 0.224 200 L C 0.714 177.799 176.870 0.358 0.000 1.148 200 L CA 1.264 56.286 54.840 0.304 0.000 0.825 200 L CB -0.120 42.092 42.059 0.256 0.000 0.937 200 L HN 0.798 nan 8.230 nan 0.000 0.450 201 S N -2.196 113.802 115.700 0.498 0.000 2.563 201 S HA 0.368 4.838 4.470 0.000 0.000 0.279 201 S C -2.510 172.132 174.600 0.070 0.000 1.155 201 S CA -1.154 57.210 58.200 0.274 0.000 0.928 201 S CB 1.493 64.778 63.200 0.140 0.000 1.107 201 S HN -0.271 nan 8.310 nan 0.000 0.462 202 P HA 0.229 nan 4.420 nan 0.000 0.323 202 P C 0.130 177.150 177.300 -0.465 0.000 1.374 202 P CA 0.542 63.276 63.100 -0.609 0.000 0.798 202 P CB -0.021 31.279 31.700 -0.667 0.000 1.763 203 Y N -5.148 114.949 120.300 -0.338 0.000 3.666 203 Y HA -0.298 4.252 4.550 0.000 0.000 0.412 203 Y C 1.827 177.564 175.900 -0.273 0.000 1.125 203 Y CA 1.269 59.187 58.100 -0.304 0.000 2.428 203 Y CB -3.054 35.188 38.460 -0.363 0.000 0.885 203 Y HN 0.108 nan 8.280 nan 0.000 0.504 204 F N 0.066 119.994 119.950 -0.037 0.000 2.234 204 F HA 0.017 4.544 4.527 0.000 0.000 0.299 204 F C 1.477 177.221 175.800 -0.093 0.000 1.087 204 F CA 0.456 58.428 58.000 -0.046 0.000 1.340 204 F CB -0.495 38.479 39.000 -0.043 0.000 1.031 204 F HN -0.090 nan 8.300 nan 0.000 0.500 205 I N 2.521 123.058 120.570 -0.055 0.000 2.752 205 I HA -0.163 4.007 4.170 0.000 0.000 0.286 205 I C 0.866 176.969 176.117 -0.024 0.000 1.180 205 I CA 0.202 61.450 61.300 -0.087 0.000 1.404 205 I CB 0.037 37.907 38.000 -0.216 0.000 1.389 205 I HN 0.181 nan 8.210 nan 0.000 0.549 206 N N 5.292 124.000 118.700 0.013 0.000 2.368 206 N HA -0.012 4.728 4.740 0.000 0.000 0.178 206 N C 0.055 175.568 175.510 0.006 0.000 1.076 206 N CA 0.355 53.414 53.050 0.016 0.000 0.889 206 N CB 0.271 38.777 38.487 0.032 0.000 1.040 206 N HN 0.327 nan 8.380 nan 0.000 0.463 207 K N 1.887 122.291 120.400 0.007 0.000 2.290 207 K HA 0.230 4.550 4.320 0.000 0.000 0.250 207 K C -1.906 174.692 176.600 -0.005 0.000 1.092 207 K CA -1.620 54.670 56.287 0.004 0.000 1.006 207 K CB 1.803 34.310 32.500 0.013 0.000 1.549 207 K HN 0.138 nan 8.250 nan 0.000 0.436 208 P HA -0.109 nan 4.420 nan 0.000 0.223 208 P C 0.465 177.754 177.300 -0.017 0.000 1.151 208 P CA 0.967 64.052 63.100 -0.025 0.000 0.787 208 P CB 0.548 32.231 31.700 -0.027 0.000 0.788 209 E N 0.378 120.572 120.200 -0.010 0.000 2.049 209 E HA -0.162 4.188 4.350 0.000 0.000 0.198 209 E C 2.069 178.662 176.600 -0.012 0.000 1.007 209 E CA 2.556 58.950 56.400 -0.010 0.000 0.809 209 E CB -1.414 28.282 29.700 -0.006 0.000 0.749 209 E HN 0.397 nan 8.360 nan 0.000 0.450 210 T N -3.413 111.139 114.554 -0.003 0.000 3.054 210 T HA 0.259 4.609 4.350 0.000 0.000 0.259 210 T C 1.429 176.137 174.700 0.013 0.000 1.092 210 T CA 0.216 62.315 62.100 -0.001 0.000 1.121 210 T CB 0.199 69.074 68.868 0.012 0.000 0.912 210 T HN 0.350 nan 8.240 nan 0.000 0.489 211 G N 1.170 109.981 108.800 0.019 0.000 2.341 211 G HA2 0.254 4.214 3.960 0.000 0.000 0.278 211 G HA3 0.254 4.214 3.960 0.000 0.000 0.278 211 G C -0.019 174.956 174.900 0.125 0.000 1.111 211 G CA -0.163 44.962 45.100 0.041 0.000 0.982 211 G HN 1.208 nan 8.290 nan 0.000 0.502 212 A N -1.220 121.658 122.820 0.096 0.000 2.569 212 A HA 0.957 5.277 4.320 0.000 0.000 0.290 212 A C -0.466 177.177 177.584 0.098 0.000 1.136 212 A CA -0.249 51.879 52.037 0.153 0.000 0.710 212 A CB 1.900 20.962 19.000 0.104 0.000 1.303 212 A HN 1.449 nan 8.150 nan 0.000 0.413 213 V N 0.819 120.808 119.914 0.125 0.000 2.417 213 V HA 0.587 4.707 4.120 0.000 0.000 0.291 213 V C -0.174 175.953 176.094 0.055 0.000 1.024 213 V CA -0.297 62.055 62.300 0.087 0.000 0.861 213 V CB 1.267 33.158 31.823 0.114 0.000 0.985 213 V HN 0.891 nan 8.190 nan 0.000 0.436 214 E N 4.865 125.089 120.200 0.039 0.000 2.402 214 E HA 0.495 4.845 4.350 0.000 0.000 0.244 214 E C -1.448 175.164 176.600 0.020 0.000 0.945 214 E CA -0.468 55.947 56.400 0.025 0.000 0.774 214 E CB 1.052 30.764 29.700 0.020 0.000 1.296 214 E HN 0.665 nan 8.360 nan 0.000 0.414 215 L N 3.304 124.536 121.223 0.015 0.000 2.307 215 L HA 0.453 4.793 4.340 0.000 0.000 0.282 215 L C 0.131 177.002 176.870 0.001 0.000 1.051 215 L CA -0.542 54.305 54.840 0.011 0.000 0.804 215 L CB 1.417 43.482 42.059 0.010 0.000 1.197 215 L HN 0.447 nan 8.230 nan 0.000 0.431 216 E N 1.503 121.703 120.200 -0.001 0.000 2.171 216 E HA 0.291 4.641 4.350 0.000 0.000 0.271 216 E C -0.315 176.268 176.600 -0.029 0.000 0.916 216 E CA -0.514 55.878 56.400 -0.014 0.000 0.774 216 E CB 1.647 31.342 29.700 -0.009 0.000 1.128 216 E HN 0.619 nan 8.360 nan 0.000 0.403 217 S N 1.339 117.008 115.700 -0.053 0.000 3.682 217 S HA -0.121 4.349 4.470 0.000 0.000 0.354 217 S C -2.433 172.077 174.600 -0.149 0.000 1.034 217 S CA 0.085 58.224 58.200 -0.101 0.000 1.084 217 S CB -1.469 61.676 63.200 -0.092 0.000 0.903 217 S HN 0.438 nan 8.310 nan 0.000 0.470 218 P HA 0.519 nan 4.420 nan 0.000 0.277 218 P C 0.308 177.513 177.300 -0.157 0.000 1.240 218 P CA -0.529 62.537 63.100 -0.057 0.000 0.798 218 P CB 0.427 32.125 31.700 -0.003 0.000 0.979 219 F N 0.513 120.465 119.950 0.002 0.000 2.368 219 F HA 0.446 4.973 4.527 -0.000 0.000 0.308 219 F C 0.847 176.648 175.800 0.002 0.000 1.198 219 F CA 0.026 58.028 58.000 0.002 0.000 1.130 219 F CB 0.425 39.425 39.000 0.001 0.000 1.300 219 F HN 0.031 nan 8.300 nan 0.000 0.537 220 I N 2.251 122.949 120.570 0.213 0.000 2.500 220 I HA 0.198 4.368 4.170 0.000 0.000 0.286 220 I C -1.440 174.732 176.117 0.092 0.000 1.063 220 I CA -0.706 60.662 61.300 0.113 0.000 1.062 220 I CB 1.891 39.933 38.000 0.070 0.000 1.223 220 I HN 0.248 nan 8.210 nan 0.000 0.435 221 L N 8.119 129.381 121.223 0.065 0.000 2.278 221 L HA 0.469 4.809 4.340 0.000 0.000 0.287 221 L C -1.094 175.790 176.870 0.024 0.000 1.072 221 L CA 0.260 55.124 54.840 0.039 0.000 0.819 221 L CB 0.455 42.529 42.059 0.026 0.000 1.176 221 L HN 0.466 nan 8.230 nan 0.000 0.435 222 L N 6.457 127.690 121.223 0.016 0.000 2.294 222 L HA 0.800 5.140 4.340 0.000 0.000 0.283 222 L C -0.291 176.577 176.870 -0.004 0.000 1.015 222 L CA -0.283 54.557 54.840 0.000 0.000 0.831 222 L CB 1.322 43.378 42.059 -0.005 0.000 1.217 222 L HN 0.796 nan 8.230 nan 0.000 0.420 223 A N 1.678 124.494 122.820 -0.006 0.000 2.398 223 A HA 0.454 4.774 4.320 0.000 0.000 0.301 223 A C -0.938 176.641 177.584 -0.008 0.000 1.041 223 A CA -0.554 51.480 52.037 -0.005 0.000 0.711 223 A CB 1.455 20.456 19.000 0.002 0.000 1.240 223 A HN 0.622 nan 8.150 nan 0.000 0.420 224 D N 1.959 122.353 120.400 -0.009 0.000 2.741 224 D HA 0.366 5.006 4.640 0.000 0.000 0.233 224 D C 0.027 176.327 176.300 -0.000 0.000 1.160 224 D CA 0.270 54.264 54.000 -0.009 0.000 1.003 224 D CB -0.533 40.258 40.800 -0.014 0.000 1.064 224 D HN 0.594 nan 8.370 nan 0.000 0.503 225 K N -0.741 119.662 120.400 0.006 0.000 2.615 225 K HA 0.380 4.700 4.320 0.000 0.000 0.291 225 K C -1.090 175.521 176.600 0.018 0.000 1.017 225 K CA -1.172 55.122 56.287 0.011 0.000 0.882 225 K CB 0.912 33.418 32.500 0.010 0.000 1.522 225 K HN -0.217 nan 8.250 nan 0.000 0.412 226 K N 1.736 122.149 120.400 0.022 0.000 2.285 226 K HA 0.333 4.653 4.320 0.000 0.000 0.286 226 K C -0.629 175.987 176.600 0.026 0.000 1.072 226 K CA -0.352 55.951 56.287 0.028 0.000 0.913 226 K CB 0.469 32.987 32.500 0.030 0.000 1.067 226 K HN 0.389 nan 8.250 nan 0.000 0.479 227 I N 2.267 122.855 120.570 0.030 0.000 2.297 227 I HA 0.079 4.249 4.170 0.000 0.000 0.291 227 I C 0.528 176.666 176.117 0.035 0.000 1.033 227 I CA -0.066 61.251 61.300 0.029 0.000 1.253 227 I CB 1.470 39.486 38.000 0.028 0.000 1.396 227 I HN 0.565 nan 8.210 nan 0.000 0.476 228 S N 3.754 119.471 115.700 0.030 0.000 2.603 228 S HA 0.232 4.702 4.470 0.000 0.000 0.232 228 S C 0.365 174.980 174.600 0.026 0.000 1.016 228 S CA -0.260 57.958 58.200 0.030 0.000 0.976 228 S CB 0.030 63.246 63.200 0.026 0.000 0.921 228 S HN 0.592 nan 8.310 nan 0.000 0.516 229 N N 1.145 119.859 118.700 0.023 0.000 2.399 229 N HA 0.391 5.131 4.740 0.000 0.000 0.280 229 N C -0.310 175.212 175.510 0.020 0.000 1.008 229 N CA -0.245 52.816 53.050 0.019 0.000 0.894 229 N CB 1.913 40.408 38.487 0.014 0.000 1.273 229 N HN 0.076 nan 8.380 nan 0.000 0.486 230 I N 2.089 122.671 120.570 0.020 0.000 3.444 230 I HA -0.014 4.156 4.170 0.000 0.000 0.287 230 I C 2.258 178.382 176.117 0.012 0.000 1.302 230 I CA 0.431 61.743 61.300 0.019 0.000 1.368 230 I CB 0.047 38.060 38.000 0.023 0.000 1.048 230 I HN 0.423 nan 8.210 nan 0.000 0.487 231 R N 0.787 121.292 120.500 0.010 0.000 2.115 231 R HA -0.156 4.184 4.340 0.000 0.000 0.230 231 R C 1.745 178.048 176.300 0.004 0.000 1.111 231 R CA 1.586 57.690 56.100 0.006 0.000 0.976 231 R CB 0.029 30.332 30.300 0.005 0.000 0.870 231 R HN 0.458 nan 8.270 nan 0.000 0.445 232 E N -0.372 119.831 120.200 0.005 0.000 2.230 232 E HA -0.065 4.285 4.350 0.000 0.000 0.192 232 E C 1.686 178.286 176.600 0.000 0.000 0.987 232 E CA 0.590 56.992 56.400 0.003 0.000 0.841 232 E CB 0.150 29.852 29.700 0.005 0.000 0.783 232 E HN 0.293 nan 8.360 nan 0.000 0.481 233 M N 0.486 120.088 119.600 0.003 0.000 2.562 233 M HA 0.028 4.508 4.480 0.000 0.000 0.257 233 M C 1.985 178.282 176.300 -0.005 0.000 1.099 233 M CA 0.738 56.039 55.300 0.001 0.000 1.099 233 M CB -0.415 32.191 32.600 0.009 0.000 1.427 233 M HN 0.172 nan 8.290 nan 0.000 0.489 234 L N 1.109 122.329 121.223 -0.004 0.000 1.970 234 L HA -0.189 4.151 4.340 0.000 0.000 0.212 234 L C -0.201 176.660 176.870 -0.016 0.000 1.071 234 L CA 1.864 56.699 54.840 -0.008 0.000 0.751 234 L CB -2.319 39.737 42.059 -0.005 0.000 0.889 234 L HN 0.159 nan 8.230 nan 0.000 0.432 235 P HA -0.169 nan 4.420 nan 0.000 0.217 235 P C 1.780 179.056 177.300 -0.039 0.000 1.148 235 P CA 1.556 64.640 63.100 -0.026 0.000 0.834 235 P CB -0.023 31.663 31.700 -0.023 0.000 0.783 236 V N 0.091 119.982 119.914 -0.039 0.000 2.273 236 V HA -0.185 3.935 4.120 0.000 0.000 0.242 236 V C 2.856 178.911 176.094 -0.066 0.000 1.035 236 V CA 1.430 63.696 62.300 -0.056 0.000 1.013 236 V CB -1.336 30.464 31.823 -0.039 0.000 0.652 236 V HN -0.031 nan 8.190 nan 0.000 0.452 237 L N -0.107 121.092 121.223 -0.039 0.000 2.043 237 L HA -0.251 4.089 4.340 0.000 0.000 0.212 237 L C 2.593 179.439 176.870 -0.039 0.000 1.075 237 L CA 1.866 56.688 54.840 -0.030 0.000 0.752 237 L CB -0.719 41.336 42.059 -0.008 0.000 0.891 237 L HN 0.400 nan 8.230 nan 0.000 0.432 238 E N -0.027 120.151 120.200 -0.037 0.000 2.085 238 E HA -0.269 4.081 4.350 0.000 0.000 0.194 238 E C 2.320 178.885 176.600 -0.058 0.000 0.994 238 E CA 1.246 57.623 56.400 -0.037 0.000 0.801 238 E CB -0.242 29.439 29.700 -0.030 0.000 0.743 238 E HN 0.539 nan 8.360 nan 0.000 0.453 239 A N 0.825 123.594 122.820 -0.085 0.000 1.908 239 A HA -0.168 4.152 4.320 0.000 0.000 0.218 239 A C 2.477 179.950 177.584 -0.184 0.000 1.181 239 A CA 1.446 53.403 52.037 -0.134 0.000 0.627 239 A CB -0.595 18.307 19.000 -0.164 0.000 0.818 239 A HN 0.142 nan 8.150 nan 0.000 0.445 240 V N -0.282 119.528 119.914 -0.173 0.000 2.667 240 V HA -0.141 3.979 4.120 0.000 0.000 0.252 240 V C 2.948 179.015 176.094 -0.046 0.000 1.065 240 V CA 1.413 63.623 62.300 -0.150 0.000 1.083 240 V CB -1.290 30.485 31.823 -0.079 0.000 0.692 240 V HN 0.602 nan 8.190 nan 0.000 0.468 241 A N -0.042 122.756 122.820 -0.036 0.000 1.917 241 A HA -0.196 4.124 4.320 0.000 0.000 0.219 241 A C 1.476 179.056 177.584 -0.007 0.000 1.182 241 A CA 1.318 53.349 52.037 -0.011 0.000 0.633 241 A CB -0.359 18.633 19.000 -0.013 0.000 0.819 241 A HN 0.567 nan 8.150 nan 0.000 0.448 242 K N -2.170 118.213 120.400 -0.028 0.000 2.276 242 K HA 0.383 4.703 4.320 0.000 0.000 0.259 242 K C 1.103 177.712 176.600 0.016 0.000 1.001 242 K CA 0.270 56.547 56.287 -0.015 0.000 0.927 242 K CB 0.200 32.679 32.500 -0.035 0.000 0.969 242 K HN 0.757 nan 8.250 nan 0.000 0.490 243 A N 1.385 124.226 122.820 0.036 0.000 4.115 243 A HA -0.234 4.086 4.320 0.000 0.000 0.268 243 A C 1.029 178.663 177.584 0.082 0.000 0.917 243 A CA 1.494 53.575 52.037 0.072 0.000 1.090 243 A CB -2.430 16.646 19.000 0.128 0.000 1.067 243 A HN 1.482 nan 8.150 nan 0.000 0.828 244 G N -0.903 107.939 108.800 0.070 0.000 2.354 244 G HA2 -0.149 3.811 3.960 0.000 0.000 0.278 244 G HA3 -0.149 3.811 3.960 0.000 0.000 0.278 244 G C -0.263 174.695 174.900 0.098 0.000 0.953 244 G CA 1.281 46.422 45.100 0.068 0.000 1.346 244 G HN 1.178 nan 8.290 nan 0.000 0.467 245 K N 1.199 121.693 120.400 0.157 0.000 2.375 245 K HA 0.520 4.840 4.320 0.000 0.000 0.249 245 K C -2.160 174.546 176.600 0.177 0.000 0.942 245 K CA -2.267 54.124 56.287 0.174 0.000 0.806 245 K CB 2.397 35.041 32.500 0.240 0.000 1.227 245 K HN 0.072 nan 8.250 nan 0.000 0.430 246 P HA 0.005 nan 4.420 nan 0.000 0.278 246 P C -1.229 176.154 177.300 0.139 0.000 1.268 246 P CA -0.318 62.838 63.100 0.094 0.000 0.813 246 P CB 0.368 32.099 31.700 0.052 0.000 1.180 247 L N -1.326 119.950 121.223 0.089 0.000 2.591 247 L HA 0.558 4.898 4.340 0.000 0.000 0.257 247 L C -1.905 174.984 176.870 0.031 0.000 0.935 247 L CA -0.663 54.234 54.840 0.095 0.000 0.873 247 L CB 1.607 43.714 42.059 0.079 0.000 1.397 247 L HN 0.111 nan 8.230 nan 0.000 0.414 248 L N 4.425 125.672 121.223 0.039 0.000 2.319 248 L HA 0.804 5.144 4.340 0.000 0.000 0.267 248 L C -1.391 175.487 176.870 0.012 0.000 1.011 248 L CA -0.429 54.414 54.840 0.006 0.000 0.818 248 L CB 1.945 44.023 42.059 0.031 0.000 1.316 248 L HN 0.468 nan 8.230 nan 0.000 0.432 249 I N 4.977 125.543 120.570 -0.006 0.000 2.476 249 I HA 0.374 4.544 4.170 0.000 0.000 0.281 249 I C -0.766 175.366 176.117 0.025 0.000 1.040 249 I CA -0.332 60.971 61.300 0.004 0.000 1.094 249 I CB 1.258 39.251 38.000 -0.012 0.000 1.219 249 I HN 0.453 nan 8.210 nan 0.000 0.450 250 I N 5.499 126.086 120.570 0.028 0.000 2.390 250 I HA 0.740 4.910 4.170 0.000 0.000 0.283 250 I C 0.254 176.372 176.117 0.002 0.000 1.016 250 I CA -0.229 61.085 61.300 0.022 0.000 1.151 250 I CB 1.566 39.566 38.000 -0.000 0.000 1.293 250 I HN 0.671 nan 8.210 nan 0.000 0.458 251 A N 4.473 127.301 122.820 0.013 0.000 2.552 251 A HA 0.477 4.797 4.320 0.000 0.000 0.288 251 A C 0.691 178.286 177.584 0.018 0.000 1.193 251 A CA -0.524 51.519 52.037 0.011 0.000 0.713 251 A CB 1.433 20.445 19.000 0.020 0.000 1.305 251 A HN 0.678 nan 8.150 nan 0.000 0.424 252 E N -0.542 119.669 120.200 0.020 0.000 2.058 252 E HA -0.155 4.195 4.350 0.000 0.000 0.194 252 E C -0.443 176.183 176.600 0.044 0.000 0.997 252 E CA 1.652 58.069 56.400 0.029 0.000 0.801 252 E CB 0.153 29.871 29.700 0.029 0.000 0.746 252 E HN 0.556 nan 8.360 nan 0.000 0.450 253 D N -1.320 119.108 120.400 0.046 0.000 2.836 253 D HA 0.139 4.779 4.640 0.000 0.000 0.215 253 D C -1.747 174.588 176.300 0.058 0.000 1.255 253 D CA -0.445 53.589 54.000 0.057 0.000 0.822 253 D CB 2.041 42.875 40.800 0.055 0.000 1.656 253 D HN -0.115 nan 8.370 nan 0.000 0.511 254 V N 3.372 123.330 119.914 0.074 0.000 2.370 254 V HA 0.519 4.639 4.120 0.000 0.000 0.283 254 V C 0.090 176.235 176.094 0.085 0.000 1.023 254 V CA -0.487 61.859 62.300 0.078 0.000 0.857 254 V CB 1.448 33.325 31.823 0.090 0.000 0.985 254 V HN 0.407 nan 8.190 nan 0.000 0.443 255 E N 2.506 122.747 120.200 0.068 0.000 2.343 255 E HA 0.655 5.005 4.350 0.000 0.000 0.270 255 E C 0.795 177.425 176.600 0.051 0.000 0.895 255 E CA -0.199 56.238 56.400 0.061 0.000 0.767 255 E CB 2.285 32.014 29.700 0.048 0.000 1.248 255 E HN 0.801 nan 8.360 nan 0.000 0.440 256 G N 2.290 111.118 108.800 0.046 0.000 2.698 256 G HA2 -0.464 3.496 3.960 0.000 0.000 0.337 256 G HA3 -0.464 3.496 3.960 0.000 0.000 0.337 256 G C 1.129 176.047 174.900 0.029 0.000 1.196 256 G CA 0.851 45.971 45.100 0.032 0.000 0.965 256 G HN 0.655 nan 8.290 nan 0.000 0.550 257 E N 1.397 121.611 120.200 0.025 0.000 2.077 257 E HA -0.056 4.294 4.350 0.000 0.000 0.193 257 E C 2.988 179.605 176.600 0.029 0.000 0.989 257 E CA 2.121 58.533 56.400 0.020 0.000 0.800 257 E CB -0.519 29.191 29.700 0.016 0.000 0.746 257 E HN 0.747 nan 8.360 nan 0.000 0.452 258 A N 0.988 123.831 122.820 0.039 0.000 1.872 258 A HA -0.121 4.199 4.320 0.000 0.000 0.214 258 A C 2.209 179.839 177.584 0.076 0.000 1.187 258 A CA 1.077 53.144 52.037 0.050 0.000 0.614 258 A CB -0.639 18.390 19.000 0.049 0.000 0.826 258 A HN 0.306 nan 8.150 nan 0.000 0.442 259 L N -0.062 121.214 121.223 0.088 0.000 1.994 259 L HA -0.087 4.253 4.340 0.000 0.000 0.208 259 L C 2.727 179.656 176.870 0.099 0.000 1.071 259 L CA 2.260 57.180 54.840 0.132 0.000 0.745 259 L CB -0.790 41.346 42.059 0.128 0.000 0.892 259 L HN 0.357 nan 8.230 nan 0.000 0.431 260 A N -1.460 121.385 122.820 0.041 0.000 1.865 260 A HA -0.257 4.063 4.320 0.000 0.000 0.217 260 A C 2.266 179.844 177.584 -0.011 0.000 1.191 260 A CA 2.602 54.633 52.037 -0.010 0.000 0.623 260 A CB -1.418 17.570 19.000 -0.019 0.000 0.826 260 A HN 0.521 nan 8.150 nan 0.000 0.444 261 T N 0.414 114.976 114.554 0.014 0.000 2.778 261 T HA -0.143 4.207 4.350 0.000 0.000 0.269 261 T C 1.735 176.460 174.700 0.041 0.000 1.050 261 T CA 1.632 63.742 62.100 0.017 0.000 1.137 261 T CB -0.381 68.502 68.868 0.025 0.000 0.860 261 T HN 0.368 nan 8.240 nan 0.000 0.468 262 L N 0.196 121.474 121.223 0.091 0.000 2.095 262 L HA 0.005 4.345 4.340 0.000 0.000 0.204 262 L C 2.654 179.634 176.870 0.184 0.000 1.080 262 L CA 0.543 55.490 54.840 0.179 0.000 0.759 262 L CB -0.518 41.707 42.059 0.277 0.000 0.914 262 L HN 0.102 nan 8.230 nan 0.000 0.439 263 V N -0.483 119.446 119.914 0.025 0.000 2.392 263 V HA -0.268 3.852 4.120 0.000 0.000 0.249 263 V C 2.305 178.271 176.094 -0.213 0.000 1.059 263 V CA 1.539 63.653 62.300 -0.310 0.000 1.051 263 V CB -0.270 31.324 31.823 -0.381 0.000 0.658 263 V HN 0.176 nan 8.190 nan 0.000 0.455 264 V N 0.013 119.850 119.914 -0.130 0.000 2.251 264 V HA -0.213 3.907 4.120 0.000 0.000 0.237 264 V C 2.109 178.178 176.094 -0.041 0.000 1.040 264 V CA 2.231 64.465 62.300 -0.110 0.000 1.005 264 V CB -0.915 30.854 31.823 -0.091 0.000 0.645 264 V HN 0.550 nan 8.190 nan 0.000 0.458 265 N N 0.514 119.211 118.700 -0.004 0.000 2.182 265 N HA -0.252 4.488 4.740 0.000 0.000 0.192 265 N C 1.789 177.325 175.510 0.043 0.000 1.007 265 N CA 2.078 55.140 53.050 0.020 0.000 0.873 265 N CB -0.188 38.320 38.487 0.035 0.000 0.998 265 N HN 0.749 nan 8.380 nan 0.000 0.436 266 T N -1.488 113.113 114.554 0.079 0.000 2.985 266 T HA -0.010 4.340 4.350 0.000 0.000 0.266 266 T C 1.788 176.530 174.700 0.070 0.000 1.076 266 T CA 0.426 62.596 62.100 0.116 0.000 1.135 266 T CB -0.041 68.981 68.868 0.257 0.000 0.890 266 T HN 0.130 nan 8.240 nan 0.000 0.480 267 M N 0.365 119.978 119.600 0.022 0.000 2.319 267 M HA 0.156 4.636 4.480 0.000 0.000 0.265 267 M C 2.275 178.576 176.300 0.002 0.000 1.068 267 M CA 1.060 56.360 55.300 0.000 0.000 1.118 267 M CB 0.019 32.589 32.600 -0.051 0.000 1.395 267 M HN 0.145 nan 8.290 nan 0.000 0.435 268 R N -0.777 119.724 120.500 0.001 0.000 2.297 268 R HA 0.131 4.471 4.340 0.000 0.000 0.197 268 R C 1.187 177.492 176.300 0.009 0.000 0.943 268 R CA 0.677 56.777 56.100 0.000 0.000 1.038 268 R CB 0.230 30.527 30.300 -0.005 0.000 0.957 268 R HN 0.593 nan 8.270 nan 0.000 0.484 269 G N 1.346 110.157 108.800 0.020 0.000 2.176 269 G HA2 -0.239 3.721 3.960 0.000 0.000 0.232 269 G HA3 -0.239 3.721 3.960 0.000 0.000 0.232 269 G C 0.271 175.186 174.900 0.025 0.000 0.986 269 G CA -0.289 44.825 45.100 0.022 0.000 0.643 269 G HN 0.251 nan 8.290 nan 0.000 0.522 270 I N 1.973 122.557 120.570 0.024 0.000 2.352 270 I HA 0.381 4.551 4.170 0.000 0.000 0.303 270 I C 0.842 176.980 176.117 0.035 0.000 1.194 270 I CA -0.500 60.815 61.300 0.024 0.000 1.518 270 I CB -0.106 37.905 38.000 0.018 0.000 1.489 270 I HN 0.137 nan 8.210 nan 0.000 0.702 271 V N 4.012 123.948 119.914 0.037 0.000 3.625 271 V HA -0.231 3.889 4.120 0.000 0.000 0.501 271 V C 0.341 176.471 176.094 0.060 0.000 0.682 271 V CA 0.353 62.680 62.300 0.045 0.000 2.035 271 V CB -1.182 30.663 31.823 0.037 0.000 2.457 271 V HN 0.747 nan 8.190 nan 0.000 0.508 272 K N 4.181 124.618 120.400 0.062 0.000 2.363 272 K HA 0.531 4.851 4.320 0.000 0.000 0.289 272 K C -0.323 176.313 176.600 0.060 0.000 1.063 272 K CA 0.116 56.447 56.287 0.073 0.000 0.967 272 K CB 0.975 33.512 32.500 0.063 0.000 0.987 272 K HN 0.549 nan 8.250 nan 0.000 0.473 273 V N 2.044 121.996 119.914 0.062 0.000 2.656 273 V HA 0.733 4.853 4.120 0.000 0.000 0.307 273 V C -0.518 175.457 176.094 -0.199 0.000 1.051 273 V CA -1.197 61.095 62.300 -0.013 0.000 0.893 273 V CB 1.944 33.776 31.823 0.016 0.000 0.999 273 V HN 0.753 nan 8.190 nan 0.000 0.426 274 A N 3.081 125.717 122.820 -0.306 0.000 2.342 274 A HA 0.950 5.270 4.320 0.000 0.000 0.323 274 A C -0.181 177.113 177.584 -0.482 0.000 1.125 274 A CA -0.391 51.262 52.037 -0.640 0.000 0.785 274 A CB 1.524 20.325 19.000 -0.332 0.000 1.221 274 A HN 1.419 nan 8.150 nan 0.000 0.463 275 A N 1.851 124.284 122.820 -0.645 0.000 2.291 275 A HA 0.683 5.003 4.320 0.000 0.000 0.311 275 A C -0.263 177.302 177.584 -0.032 0.000 1.224 275 A CA -0.299 51.621 52.037 -0.195 0.000 0.821 275 A CB 0.461 19.436 19.000 -0.042 0.000 1.172 275 A HN 2.052 nan 8.150 nan 0.000 0.494 276 V N -0.002 119.935 119.914 0.038 0.000 2.962 276 V HA 0.619 4.739 4.120 0.000 0.000 0.313 276 V C -0.311 175.863 176.094 0.132 0.000 1.099 276 V CA -1.257 61.110 62.300 0.112 0.000 0.971 276 V CB 1.507 33.422 31.823 0.153 0.000 1.028 276 V HN 0.795 nan 8.190 nan 0.000 0.430 277 K N 1.514 122.004 120.400 0.149 0.000 2.168 277 K HA 0.712 5.032 4.320 0.000 0.000 0.258 277 K C 0.227 176.899 176.600 0.120 0.000 1.010 277 K CA 0.100 56.460 56.287 0.122 0.000 0.929 277 K CB 1.369 33.934 32.500 0.109 0.000 0.998 277 K HN 1.082 nan 8.250 nan 0.000 0.479 278 A N 3.233 126.073 122.820 0.032 0.000 2.354 278 A HA 0.338 4.658 4.320 0.000 0.000 0.269 278 A C -2.282 175.274 177.584 -0.047 0.000 1.109 278 A CA -1.414 50.578 52.037 -0.074 0.000 0.800 278 A CB -0.109 18.849 19.000 -0.070 0.000 1.045 278 A HN 0.383 nan 8.150 nan 0.000 0.489 279 P HA 0.387 nan 4.420 nan 0.000 0.272 279 P C 1.059 178.369 177.300 0.018 0.000 1.223 279 P CA 1.432 64.510 63.100 -0.038 0.000 0.784 279 P CB 0.621 32.224 31.700 -0.161 0.000 0.923 280 G N 1.427 110.288 108.800 0.101 0.000 2.574 280 G HA2 -0.091 3.869 3.960 0.000 0.000 0.286 280 G HA3 -0.091 3.869 3.960 0.000 0.000 0.286 280 G C -0.578 174.490 174.900 0.280 0.000 1.212 280 G CA 0.520 45.728 45.100 0.180 0.000 0.979 280 G HN 0.784 nan 8.290 nan 0.000 0.557 281 F N -2.945 117.014 119.950 0.015 0.000 2.799 281 F HA 0.613 5.140 4.527 0.000 0.000 0.316 281 F C 1.003 176.813 175.800 0.016 0.000 1.155 281 F CA 0.562 58.572 58.000 0.018 0.000 0.916 281 F CB 0.589 39.606 39.000 0.029 0.000 1.294 281 F HN 2.447 nan 8.300 nan 0.000 0.447 282 G N 1.901 110.685 108.800 -0.027 0.000 2.672 282 G HA2 -0.382 3.578 3.960 0.000 0.000 0.324 282 G HA3 -0.382 3.578 3.960 0.000 0.000 0.324 282 G C 0.417 175.198 174.900 -0.198 0.000 1.286 282 G CA 1.140 46.158 45.100 -0.136 0.000 1.004 282 G HN 0.956 nan 8.290 nan 0.000 0.548 283 D N 0.635 120.886 120.400 -0.247 0.000 2.117 283 D HA -0.025 4.615 4.640 0.000 0.000 0.198 283 D C 2.501 178.691 176.300 -0.183 0.000 0.982 283 D CA 1.622 55.521 54.000 -0.169 0.000 0.828 283 D CB -0.334 40.387 40.800 -0.132 0.000 0.967 283 D HN 0.683 nan 8.370 nan 0.000 0.464 284 R N 1.057 121.399 120.500 -0.264 0.000 2.189 284 R HA 0.013 4.353 4.340 0.000 0.000 0.218 284 R C 2.089 178.293 176.300 -0.161 0.000 1.074 284 R CA 0.803 56.779 56.100 -0.207 0.000 0.991 284 R CB -0.187 29.976 30.300 -0.229 0.000 0.883 284 R HN 0.043 nan 8.270 nan 0.000 0.457 285 R N 1.474 121.875 120.500 -0.164 0.000 2.081 285 R HA -0.108 4.232 4.340 0.000 0.000 0.235 285 R C 1.367 177.610 176.300 -0.095 0.000 1.131 285 R CA 1.867 57.907 56.100 -0.099 0.000 0.960 285 R CB -0.081 30.188 30.300 -0.051 0.000 0.856 285 R HN 0.326 nan 8.270 nan 0.000 0.436 286 K N 0.073 120.419 120.400 -0.090 0.000 2.148 286 K HA -0.035 4.285 4.320 0.000 0.000 0.204 286 K C 2.145 178.700 176.600 -0.075 0.000 1.050 286 K CA 1.133 57.376 56.287 -0.072 0.000 0.942 286 K CB -0.087 32.376 32.500 -0.061 0.000 0.724 286 K HN 0.216 nan 8.250 nan 0.000 0.446 287 A N 1.806 124.575 122.820 -0.085 0.000 1.873 287 A HA -0.131 4.189 4.320 0.000 0.000 0.215 287 A C 2.203 179.738 177.584 -0.081 0.000 1.186 287 A CA 1.395 53.385 52.037 -0.079 0.000 0.616 287 A CB -0.447 18.502 19.000 -0.086 0.000 0.823 287 A HN 0.151 nan 8.150 nan 0.000 0.442 288 M N -0.716 118.826 119.600 -0.097 0.000 2.159 288 M HA -0.084 4.396 4.480 0.000 0.000 0.263 288 M C 2.174 178.397 176.300 -0.127 0.000 1.063 288 M CA 1.167 56.400 55.300 -0.112 0.000 1.110 288 M CB -0.555 31.964 32.600 -0.135 0.000 1.374 288 M HN 0.379 nan 8.290 nan 0.000 0.411 289 L N -0.041 121.108 121.223 -0.124 0.000 1.990 289 L HA -0.292 4.048 4.340 0.000 0.000 0.213 289 L C 2.716 179.538 176.870 -0.081 0.000 1.072 289 L CA 1.514 56.286 54.840 -0.113 0.000 0.755 289 L CB -0.653 41.354 42.059 -0.087 0.000 0.889 289 L HN 0.295 nan 8.230 nan 0.000 0.432 290 Q N 0.431 120.192 119.800 -0.065 0.000 2.062 290 Q HA -0.280 4.060 4.340 0.000 0.000 0.209 290 Q C 1.688 177.658 176.000 -0.050 0.000 0.996 290 Q CA 2.275 58.048 55.803 -0.050 0.000 0.859 290 Q CB -0.407 28.305 28.738 -0.045 0.000 0.920 290 Q HN 0.390 nan 8.270 nan 0.000 0.415 291 D N -0.795 119.569 120.400 -0.060 0.000 2.203 291 D HA -0.177 4.463 4.640 0.000 0.000 0.199 291 D C 1.631 177.903 176.300 -0.047 0.000 0.997 291 D CA 1.488 55.456 54.000 -0.053 0.000 0.863 291 D CB -0.098 40.664 40.800 -0.063 0.000 0.928 291 D HN 0.446 nan 8.370 nan 0.000 0.458 292 I N -0.053 120.479 120.570 -0.063 0.000 2.494 292 I HA -0.051 4.119 4.170 0.000 0.000 0.250 292 I C 2.427 178.528 176.117 -0.027 0.000 1.112 292 I CA 0.564 61.835 61.300 -0.049 0.000 1.438 292 I CB -0.278 37.671 38.000 -0.084 0.000 1.111 292 I HN -0.090 nan 8.210 nan 0.000 0.431 293 A N 1.240 124.042 122.820 -0.031 0.000 1.884 293 A HA -0.257 4.063 4.320 0.000 0.000 0.219 293 A C 2.370 179.948 177.584 -0.010 0.000 1.197 293 A CA 2.907 54.935 52.037 -0.016 0.000 0.637 293 A CB -1.368 17.620 19.000 -0.020 0.000 0.827 293 A HN 0.436 nan 8.150 nan 0.000 0.450 294 T N 0.142 114.687 114.554 -0.015 0.000 2.995 294 T HA -0.008 4.342 4.350 0.000 0.000 0.269 294 T C 1.663 176.358 174.700 -0.009 0.000 1.091 294 T CA 0.907 63.000 62.100 -0.012 0.000 1.128 294 T CB -0.140 68.719 68.868 -0.015 0.000 0.891 294 T HN 0.301 nan 8.240 nan 0.000 0.492 295 L N 2.404 123.622 121.223 -0.008 0.000 2.291 295 L HA 0.023 4.363 4.340 0.000 0.000 0.214 295 L C 1.823 178.692 176.870 -0.001 0.000 1.120 295 L CA 1.766 56.604 54.840 -0.003 0.000 0.799 295 L CB -0.968 41.092 42.059 0.003 0.000 0.925 295 L HN 0.436 nan 8.230 nan 0.000 0.446 296 T N -5.492 109.062 114.554 -0.000 0.000 3.004 296 T HA 0.283 4.633 4.350 0.000 0.000 0.266 296 T C 1.211 175.912 174.700 0.002 0.000 0.986 296 T CA 0.392 62.492 62.100 -0.000 0.000 0.902 296 T CB 0.373 69.246 68.868 0.008 0.000 1.118 296 T HN 0.358 nan 8.240 nan 0.000 0.522 297 G N 0.998 109.800 108.800 0.003 0.000 2.221 297 G HA2 0.022 3.982 3.960 0.000 0.000 0.265 297 G HA3 0.022 3.982 3.960 0.000 0.000 0.265 297 G C 0.409 175.320 174.900 0.018 0.000 1.041 297 G CA -0.081 45.023 45.100 0.008 0.000 0.807 297 G HN 1.014 nan 8.290 nan 0.000 0.502 298 G N -1.627 107.184 108.800 0.018 0.000 2.557 298 G HA2 0.740 4.700 3.960 0.000 0.000 0.302 298 G HA3 0.740 4.700 3.960 0.000 0.000 0.302 298 G C -0.341 174.568 174.900 0.015 0.000 1.311 298 G CA 0.231 45.347 45.100 0.027 0.000 1.030 298 G HN 0.652 nan 8.290 nan 0.000 0.509 299 T N 0.024 114.586 114.554 0.014 0.000 2.841 299 T HA 0.405 4.755 4.350 0.000 0.000 0.285 299 T C -0.027 174.672 174.700 -0.000 0.000 0.991 299 T CA -0.277 61.826 62.100 0.004 0.000 0.966 299 T CB 1.695 70.566 68.868 0.005 0.000 0.962 299 T HN 0.348 nan 8.240 nan 0.000 0.438 300 V N 4.656 124.565 119.914 -0.008 0.000 2.655 300 V HA 0.234 4.354 4.120 0.000 0.000 0.300 300 V C 0.182 176.271 176.094 -0.009 0.000 1.044 300 V CA 0.005 62.297 62.300 -0.013 0.000 1.095 300 V CB 0.207 32.017 31.823 -0.022 0.000 0.952 300 V HN 0.726 nan 8.190 nan 0.000 0.485 301 I N 4.947 125.512 120.570 -0.008 0.000 2.405 301 I HA 0.388 4.558 4.170 0.000 0.000 0.280 301 I C 0.071 176.184 176.117 -0.007 0.000 1.027 301 I CA 0.002 61.298 61.300 -0.006 0.000 1.161 301 I CB 1.352 39.350 38.000 -0.004 0.000 1.300 301 I HN 0.685 nan 8.210 nan 0.000 0.463 302 S N 2.975 118.671 115.700 -0.007 0.000 2.513 302 S HA 0.436 4.906 4.470 0.000 0.000 0.299 302 S C 0.514 175.112 174.600 -0.005 0.000 1.087 302 S CA -0.826 57.370 58.200 -0.007 0.000 1.012 302 S CB 2.035 65.228 63.200 -0.011 0.000 1.044 302 S HN 0.614 nan 8.310 nan 0.000 0.485 303 E N 1.876 122.075 120.200 -0.002 0.000 2.106 303 E HA -0.168 4.182 4.350 0.000 0.000 0.192 303 E C 1.373 177.972 176.600 -0.002 0.000 0.984 303 E CA 1.222 57.621 56.400 -0.001 0.000 0.806 303 E CB -0.150 29.550 29.700 0.002 0.000 0.750 303 E HN 0.824 nan 8.360 nan 0.000 0.458 304 E N 0.941 121.139 120.200 -0.003 0.000 2.097 304 E HA -0.207 4.143 4.350 0.000 0.000 0.196 304 E C 2.083 178.680 176.600 -0.004 0.000 1.000 304 E CA 1.133 57.531 56.400 -0.004 0.000 0.804 304 E CB -0.180 29.517 29.700 -0.006 0.000 0.740 304 E HN 0.330 nan 8.360 nan 0.000 0.454 305 I N -0.586 119.981 120.570 -0.006 0.000 2.493 305 I HA -0.083 4.087 4.170 0.000 0.000 0.254 305 I C 1.533 177.648 176.117 -0.004 0.000 1.160 305 I CA 0.871 62.168 61.300 -0.006 0.000 1.445 305 I CB -0.244 37.752 38.000 -0.007 0.000 1.086 305 I HN 0.317 nan 8.210 nan 0.000 0.433 306 G N 1.121 109.919 108.800 -0.003 0.000 2.135 306 G HA2 -0.221 3.740 3.960 0.000 0.000 0.183 306 G HA3 -0.221 3.740 3.960 0.000 0.000 0.183 306 G C 0.161 175.059 174.900 -0.003 0.000 1.004 306 G CA -0.462 44.637 45.100 -0.003 0.000 0.677 306 G HN 0.187 nan 8.290 nan 0.000 0.512 307 M N 0.596 120.193 119.600 -0.004 0.000 2.235 307 M HA 0.462 4.942 4.480 0.000 0.000 0.351 307 M C 0.474 176.773 176.300 -0.003 0.000 1.178 307 M CA 0.319 55.617 55.300 -0.004 0.000 1.143 307 M CB 0.789 33.386 32.600 -0.005 0.000 1.530 307 M HN 0.260 nan 8.290 nan 0.000 0.461 308 E N 1.900 122.098 120.200 -0.003 0.000 2.244 308 E HA 0.286 4.636 4.350 0.000 0.000 0.266 308 E C 0.093 176.690 176.600 -0.004 0.000 0.914 308 E CA -0.576 55.822 56.400 -0.003 0.000 0.794 308 E CB 1.892 31.590 29.700 -0.003 0.000 1.210 308 E HN 0.647 nan 8.360 nan 0.000 0.414 309 L N 1.304 122.525 121.223 -0.003 0.000 2.465 309 L HA -0.097 4.243 4.340 0.000 0.000 0.224 309 L C 1.519 178.385 176.870 -0.008 0.000 1.145 309 L CA 0.909 55.747 54.840 -0.005 0.000 0.834 309 L CB -0.186 41.873 42.059 -0.001 0.000 0.944 309 L HN 0.531 nan 8.230 nan 0.000 0.451 310 E N -0.014 120.182 120.200 -0.007 0.000 2.158 310 E HA -0.079 4.271 4.350 0.000 0.000 0.191 310 E C 1.592 178.185 176.600 -0.012 0.000 0.982 310 E CA 0.606 57.001 56.400 -0.009 0.000 0.823 310 E CB 0.174 29.870 29.700 -0.006 0.000 0.766 310 E HN 0.176 nan 8.360 nan 0.000 0.468 311 K N 0.391 120.785 120.400 -0.010 0.000 2.458 311 K HA 0.267 4.587 4.320 0.000 0.000 0.194 311 K C 0.134 176.725 176.600 -0.014 0.000 1.024 311 K CA 0.011 56.291 56.287 -0.011 0.000 1.108 311 K CB 0.693 33.188 32.500 -0.008 0.000 0.846 311 K HN 0.020 nan 8.250 nan 0.000 0.518 312 A N 1.702 124.511 122.820 -0.017 0.000 2.316 312 A HA 0.379 4.699 4.320 0.000 0.000 0.284 312 A C 0.615 178.180 177.584 -0.031 0.000 1.115 312 A CA -0.241 51.784 52.037 -0.020 0.000 0.812 312 A CB 0.461 19.450 19.000 -0.019 0.000 1.064 312 A HN 0.265 nan 8.150 nan 0.000 0.489 313 T N -0.946 113.588 114.554 -0.032 0.000 2.762 313 T HA 0.520 4.870 4.350 0.000 0.000 0.272 313 T C 0.994 175.654 174.700 -0.066 0.000 0.982 313 T CA -0.544 61.527 62.100 -0.048 0.000 1.013 313 T CB 0.246 69.094 68.868 -0.033 0.000 1.309 313 T HN 0.283 nan 8.240 nan 0.000 0.572 314 L N 0.208 121.376 121.223 -0.091 0.000 2.093 314 L HA 0.035 4.375 4.340 0.000 0.000 0.208 314 L C 3.012 179.880 176.870 -0.004 0.000 1.085 314 L CA 1.526 56.283 54.840 -0.139 0.000 0.755 314 L CB -0.456 41.515 42.059 -0.147 0.000 0.904 314 L HN 0.846 nan 8.230 nan 0.000 0.435 315 E N 0.126 120.335 120.200 0.015 0.000 2.110 315 E HA -0.239 4.111 4.350 0.000 0.000 0.193 315 E C 1.255 177.885 176.600 0.050 0.000 0.988 315 E CA 1.305 57.733 56.400 0.047 0.000 0.804 315 E CB 0.157 29.873 29.700 0.027 0.000 0.745 315 E HN 0.455 nan 8.360 nan 0.000 0.458 316 D N 0.021 120.437 120.400 0.027 0.000 2.371 316 D HA -0.046 4.594 4.640 0.000 0.000 0.221 316 D C -0.156 176.172 176.300 0.046 0.000 0.986 316 D CA 0.409 54.425 54.000 0.026 0.000 0.899 316 D CB 0.040 40.845 40.800 0.007 0.000 0.902 316 D HN 0.095 nan 8.370 nan 0.000 0.530 317 L N 0.681 121.953 121.223 0.082 0.000 2.292 317 L HA 0.394 4.734 4.340 0.000 0.000 0.284 317 L C 1.284 178.259 176.870 0.176 0.000 1.065 317 L CA -0.358 54.569 54.840 0.144 0.000 0.806 317 L CB 1.385 43.569 42.059 0.208 0.000 1.175 317 L HN -0.133 nan 8.230 nan 0.000 0.431 318 G N 2.334 111.202 108.800 0.113 0.000 2.653 318 G HA2 0.422 4.382 3.960 0.000 0.000 0.265 318 G HA3 0.422 4.382 3.960 0.000 0.000 0.265 318 G C -0.828 174.098 174.900 0.044 0.000 1.237 318 G CA -0.186 44.954 45.100 0.066 0.000 0.946 318 G HN 0.565 nan 8.290 nan 0.000 0.522 319 Q N -2.003 117.782 119.800 -0.024 0.000 2.435 319 Q HA 0.585 4.925 4.340 0.000 0.000 0.282 319 Q C -0.968 174.986 176.000 -0.078 0.000 1.020 319 Q CA -0.724 55.012 55.803 -0.112 0.000 0.820 319 Q CB 2.281 30.885 28.738 -0.223 0.000 1.436 319 Q HN 0.956 nan 8.270 nan 0.000 0.395 320 A N 1.295 124.060 122.820 -0.091 0.000 2.583 320 A HA 0.496 4.816 4.320 0.000 0.000 0.289 320 A C -0.743 176.799 177.584 -0.071 0.000 1.151 320 A CA -0.556 51.446 52.037 -0.058 0.000 0.695 320 A CB 1.467 20.452 19.000 -0.025 0.000 1.290 320 A HN 0.753 nan 8.150 nan 0.000 0.419 321 K N -0.694 119.676 120.400 -0.049 0.000 2.314 321 K HA 0.152 4.472 4.320 0.000 0.000 0.198 321 K C 0.375 176.953 176.600 -0.037 0.000 1.045 321 K CA 0.807 57.066 56.287 -0.047 0.000 0.988 321 K CB 0.304 32.783 32.500 -0.034 0.000 0.783 321 K HN 0.495 nan 8.250 nan 0.000 0.484 322 R N 0.360 120.844 120.500 -0.027 0.000 3.070 322 R HA 0.083 4.423 4.340 0.000 0.000 0.249 322 R C -1.848 174.446 176.300 -0.009 0.000 1.124 322 R CA -0.371 55.719 56.100 -0.017 0.000 1.111 322 R CB 1.268 31.560 30.300 -0.013 0.000 1.268 322 R HN -0.070 nan 8.270 nan 0.000 0.466 323 V N 1.087 120.998 119.914 -0.005 0.000 2.513 323 V HA 0.813 4.933 4.120 0.000 0.000 0.299 323 V C -0.466 175.626 176.094 -0.004 0.000 1.035 323 V CA -0.709 61.589 62.300 -0.002 0.000 0.889 323 V CB 1.843 33.670 31.823 0.006 0.000 0.988 323 V HN 0.366 nan 8.190 nan 0.000 0.440 324 V N 5.425 125.329 119.914 -0.017 0.000 2.540 324 V HA 0.566 4.686 4.120 0.000 0.000 0.302 324 V C -0.295 175.780 176.094 -0.031 0.000 1.035 324 V CA -0.315 61.979 62.300 -0.011 0.000 0.873 324 V CB 1.696 33.513 31.823 -0.010 0.000 0.992 324 V HN 0.853 nan 8.190 nan 0.000 0.428 325 I N 4.605 125.184 120.570 0.014 0.000 2.563 325 I HA 0.366 4.536 4.170 0.000 0.000 0.276 325 I C -0.006 176.161 176.117 0.083 0.000 1.074 325 I CA -0.452 60.859 61.300 0.017 0.000 1.124 325 I CB 1.200 39.245 38.000 0.075 0.000 1.225 325 I HN 0.553 nan 8.210 nan 0.000 0.482 326 N N 4.238 122.916 118.700 -0.036 0.000 2.255 326 N HA 0.057 4.797 4.740 0.000 0.000 0.253 326 N C 1.253 176.542 175.510 -0.368 0.000 1.313 326 N CA -0.107 52.908 53.050 -0.057 0.000 0.912 326 N CB 0.675 39.122 38.487 -0.067 0.000 1.145 326 N HN 0.462 nan 8.380 nan 0.000 0.511 327 K N -0.082 120.106 120.400 -0.354 0.000 2.063 327 K HA -0.186 4.134 4.320 0.000 0.000 0.208 327 K C -0.324 175.919 176.600 -0.596 0.000 1.048 327 K CA 2.022 57.915 56.287 -0.657 0.000 0.928 327 K CB 0.014 32.397 32.500 -0.195 0.000 0.713 327 K HN 0.666 nan 8.250 nan 0.000 0.442 328 D N -1.698 118.510 120.400 -0.321 0.000 2.636 328 D HA 0.091 4.731 4.640 0.000 0.000 0.270 328 D C -0.943 175.255 176.300 -0.169 0.000 1.430 328 D CA -0.402 53.473 54.000 -0.208 0.000 0.796 328 D CB 0.935 41.664 40.800 -0.117 0.000 1.117 328 D HN -0.148 nan 8.370 nan 0.000 0.480 329 T N 0.008 114.436 114.554 -0.209 0.000 3.011 329 T HA 0.539 4.889 4.350 0.000 0.000 0.303 329 T C -0.865 173.645 174.700 -0.316 0.000 0.997 329 T CA -0.488 61.477 62.100 -0.225 0.000 1.007 329 T CB 1.985 70.766 68.868 -0.144 0.000 1.017 329 T HN -0.128 nan 8.240 nan 0.000 0.443 330 T N 2.538 116.742 114.554 -0.583 0.000 2.770 330 T HA 0.578 4.928 4.350 0.000 0.000 0.283 330 T C -0.173 174.158 174.700 -0.614 0.000 0.988 330 T CA -0.476 61.233 62.100 -0.651 0.000 0.957 330 T CB 1.454 69.828 68.868 -0.824 0.000 0.930 330 T HN 0.562 nan 8.240 nan 0.000 0.443 331 T N 3.988 118.380 114.554 -0.270 0.000 2.792 331 T HA 0.663 5.013 4.350 0.000 0.000 0.280 331 T C -0.517 174.157 174.700 -0.044 0.000 0.990 331 T CA -0.638 61.382 62.100 -0.133 0.000 0.960 331 T CB 0.075 68.889 68.868 -0.089 0.000 0.939 331 T HN 0.443 nan 8.240 nan 0.000 0.439 332 I N 6.084 126.665 120.570 0.018 0.000 2.354 332 I HA 0.491 4.661 4.170 0.000 0.000 0.292 332 I C -0.306 175.824 176.117 0.022 0.000 0.989 332 I CA -0.728 60.596 61.300 0.041 0.000 1.188 332 I CB 1.582 39.637 38.000 0.091 0.000 1.342 332 I HN 0.542 nan 8.210 nan 0.000 0.457 333 I N 5.339 125.913 120.570 0.007 0.000 2.406 333 I HA 0.262 4.432 4.170 0.000 0.000 0.290 333 I C -0.486 175.627 176.117 -0.006 0.000 0.999 333 I CA -0.522 60.778 61.300 -0.001 0.000 1.124 333 I CB 1.489 39.485 38.000 -0.007 0.000 1.289 333 I HN 0.590 nan 8.210 nan 0.000 0.441 334 D N 4.926 125.322 120.400 -0.006 0.000 3.082 334 D HA -0.126 4.514 4.640 0.000 0.000 0.234 334 D C 0.288 176.579 176.300 -0.015 0.000 1.159 334 D CA 0.952 54.945 54.000 -0.011 0.000 0.875 334 D CB -0.242 40.549 40.800 -0.015 0.000 0.946 334 D HN 0.812 nan 8.370 nan 0.000 0.411 335 G N 0.372 109.167 108.800 -0.009 0.000 2.544 335 G HA2 0.346 4.306 3.960 0.000 0.000 0.242 335 G HA3 0.346 4.306 3.960 0.000 0.000 0.242 335 G C 1.406 176.296 174.900 -0.017 0.000 1.247 335 G CA -0.226 44.868 45.100 -0.011 0.000 0.840 335 G HN 0.347 nan 8.290 nan 0.000 0.578 336 V N 2.150 122.050 119.914 -0.024 0.000 2.951 336 V HA 0.076 4.196 4.120 0.000 0.000 0.255 336 V C 2.168 178.253 176.094 -0.014 0.000 1.088 336 V CA 0.867 63.152 62.300 -0.025 0.000 1.109 336 V CB -1.070 30.730 31.823 -0.039 0.000 0.724 336 V HN 0.843 nan 8.190 nan 0.000 0.471 337 G N 0.950 109.744 108.800 -0.009 0.000 2.464 337 G HA2 0.058 4.018 3.960 0.000 0.000 0.231 337 G HA3 0.058 4.018 3.960 0.000 0.000 0.231 337 G C -0.060 174.836 174.900 -0.006 0.000 1.267 337 G CA -0.211 44.886 45.100 -0.006 0.000 0.863 337 G HN 0.303 nan 8.290 nan 0.000 0.559 338 E N 1.200 121.397 120.200 -0.005 0.000 2.316 338 E HA 0.035 4.385 4.350 0.000 0.000 0.275 338 E C 1.299 177.896 176.600 -0.005 0.000 1.029 338 E CA -0.102 56.295 56.400 -0.005 0.000 0.871 338 E CB 1.308 31.006 29.700 -0.004 0.000 1.022 338 E HN 0.688 nan 8.360 nan 0.000 0.418 339 E N 1.932 122.128 120.200 -0.006 0.000 2.171 339 E HA -0.245 4.105 4.350 0.000 0.000 0.197 339 E C 1.687 178.283 176.600 -0.006 0.000 0.997 339 E CA 1.268 57.665 56.400 -0.006 0.000 0.810 339 E CB 0.034 29.731 29.700 -0.006 0.000 0.738 339 E HN 0.569 nan 8.360 nan 0.000 0.467 340 A N 1.565 124.382 122.820 -0.005 0.000 1.902 340 A HA -0.146 4.174 4.320 0.000 0.000 0.217 340 A C 2.411 179.991 177.584 -0.006 0.000 1.181 340 A CA 1.764 53.798 52.037 -0.006 0.000 0.623 340 A CB -0.619 18.378 19.000 -0.005 0.000 0.818 340 A HN 0.308 nan 8.150 nan 0.000 0.443 341 A N -0.074 122.742 122.820 -0.006 0.000 1.873 341 A HA -0.043 4.277 4.320 0.000 0.000 0.215 341 A C 2.143 179.721 177.584 -0.009 0.000 1.186 341 A CA 1.471 53.504 52.037 -0.007 0.000 0.616 341 A CB -0.592 18.404 19.000 -0.006 0.000 0.823 341 A HN 0.502 nan 8.150 nan 0.000 0.442 342 I N -1.110 119.455 120.570 -0.008 0.000 2.090 342 I HA -0.270 3.900 4.170 0.000 0.000 0.236 342 I C 2.743 178.854 176.117 -0.010 0.000 1.064 342 I CA 1.838 63.132 61.300 -0.009 0.000 1.324 342 I CB -0.512 37.484 38.000 -0.007 0.000 1.044 342 I HN 0.311 nan 8.210 nan 0.000 0.399 343 Q N 1.314 121.109 119.800 -0.008 0.000 2.234 343 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 343 Q C 1.995 177.989 176.000 -0.010 0.000 0.980 343 Q CA 1.803 57.601 55.803 -0.009 0.000 0.869 343 Q CB -0.683 28.051 28.738 -0.007 0.000 0.912 343 Q HN 0.546 nan 8.270 nan 0.000 0.436 344 G N -0.448 108.346 108.800 -0.010 0.000 2.408 344 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 344 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 344 G C 1.573 176.465 174.900 -0.013 0.000 1.150 344 G CA 0.795 45.889 45.100 -0.011 0.000 0.776 344 G HN 0.305 nan 8.290 nan 0.000 0.542 345 R N -0.100 120.392 120.500 -0.014 0.000 2.161 345 R HA 0.186 4.526 4.340 0.000 0.000 0.213 345 R C 2.441 178.729 176.300 -0.019 0.000 1.055 345 R CA 0.658 56.747 56.100 -0.018 0.000 0.996 345 R CB -0.493 29.795 30.300 -0.019 0.000 0.901 345 R HN 0.184 nan 8.270 nan 0.000 0.456 346 V N 0.646 120.550 119.914 -0.016 0.000 2.261 346 V HA -0.189 3.931 4.120 0.000 0.000 0.246 346 V C 2.196 178.280 176.094 -0.017 0.000 1.047 346 V CA 2.059 64.350 62.300 -0.016 0.000 1.015 346 V CB -0.810 31.005 31.823 -0.013 0.000 0.642 346 V HN 0.503 nan 8.190 nan 0.000 0.446 347 A N -1.354 121.457 122.820 -0.015 0.000 2.121 347 A HA -0.202 4.118 4.320 0.000 0.000 0.218 347 A C 2.137 179.712 177.584 -0.016 0.000 1.154 347 A CA 1.374 53.402 52.037 -0.014 0.000 0.679 347 A CB -0.355 18.638 19.000 -0.012 0.000 0.795 347 A HN 0.659 nan 8.150 nan 0.000 0.458 348 Q N -0.691 119.098 119.800 -0.018 0.000 2.096 348 Q HA 0.024 4.364 4.340 0.000 0.000 0.197 348 Q C 1.868 177.854 176.000 -0.024 0.000 0.964 348 Q CA 1.244 57.035 55.803 -0.020 0.000 0.838 348 Q CB -0.140 28.585 28.738 -0.021 0.000 0.906 348 Q HN 0.759 nan 8.270 nan 0.000 0.444 349 I N -0.073 120.482 120.570 -0.026 0.000 2.333 349 I HA -0.176 3.994 4.170 0.000 0.000 0.246 349 I C 2.485 178.584 176.117 -0.029 0.000 1.106 349 I CA 0.636 61.917 61.300 -0.032 0.000 1.411 349 I CB -0.191 37.788 38.000 -0.035 0.000 1.082 349 I HN 0.068 nan 8.210 nan 0.000 0.420 350 R N 0.908 121.394 120.500 -0.024 0.000 2.127 350 R HA -0.230 4.110 4.340 0.000 0.000 0.238 350 R C 2.327 178.616 176.300 -0.019 0.000 1.134 350 R CA 1.534 57.621 56.100 -0.021 0.000 0.975 350 R CB -0.147 30.143 30.300 -0.017 0.000 0.865 350 R HN 0.387 nan 8.270 nan 0.000 0.447 351 Q N -0.309 119.479 119.800 -0.019 0.000 2.389 351 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 351 Q C 1.499 177.487 176.000 -0.019 0.000 0.944 351 Q CA 0.819 56.612 55.803 -0.017 0.000 0.908 351 Q CB 0.341 29.070 28.738 -0.015 0.000 1.002 351 Q HN 0.495 nan 8.270 nan 0.000 0.493 352 Q N -0.111 119.675 119.800 -0.024 0.000 2.311 352 Q HA -0.025 4.315 4.340 0.000 0.000 0.203 352 Q C 1.901 177.885 176.000 -0.028 0.000 0.954 352 Q CA 0.577 56.364 55.803 -0.027 0.000 0.885 352 Q CB 0.219 28.936 28.738 -0.034 0.000 0.963 352 Q HN 0.446 nan 8.270 nan 0.000 0.471 353 I N 1.144 121.697 120.570 -0.028 0.000 2.226 353 I HA -0.255 3.915 4.170 0.000 0.000 0.245 353 I C 1.769 177.875 176.117 -0.018 0.000 1.100 353 I CA 1.024 62.308 61.300 -0.026 0.000 1.374 353 I CB -0.237 37.748 38.000 -0.025 0.000 1.057 353 I HN 0.178 nan 8.210 nan 0.000 0.413 354 E N 0.886 121.077 120.200 -0.015 0.000 2.418 354 E HA -0.166 4.184 4.350 0.000 0.000 0.197 354 E C 1.453 178.048 176.600 -0.009 0.000 1.026 354 E CA 0.826 57.219 56.400 -0.011 0.000 0.862 354 E CB -0.141 29.553 29.700 -0.010 0.000 0.799 354 E HN 0.636 nan 8.360 nan 0.000 0.518 355 E N 0.549 120.741 120.200 -0.012 0.000 2.472 355 E HA 0.172 4.522 4.350 0.000 0.000 0.196 355 E C 0.339 176.934 176.600 -0.009 0.000 1.033 355 E CA -0.111 56.283 56.400 -0.010 0.000 0.886 355 E CB 0.531 30.223 29.700 -0.013 0.000 0.944 355 E HN 0.052 nan 8.360 nan 0.000 0.492 356 A N 1.647 124.459 122.820 -0.012 0.000 2.505 356 A HA 0.055 4.375 4.320 0.000 0.000 0.271 356 A C 0.922 178.506 177.584 -0.000 0.000 1.112 356 A CA 0.216 52.246 52.037 -0.011 0.000 0.781 356 A CB -0.261 18.728 19.000 -0.019 0.000 1.059 356 A HN 0.184 nan 8.150 nan 0.000 0.508 357 T N -0.110 114.448 114.554 0.007 0.000 3.134 357 T HA 0.376 4.726 4.350 0.000 0.000 0.260 357 T C 0.472 175.188 174.700 0.026 0.000 1.027 357 T CA 0.363 62.471 62.100 0.014 0.000 0.913 357 T CB -0.122 68.753 68.868 0.012 0.000 1.046 357 T HN 0.626 nan 8.240 nan 0.000 0.553 358 S N -0.257 115.464 115.700 0.035 0.000 2.595 358 S HA 0.367 4.837 4.470 0.000 0.000 0.281 358 S C -0.238 174.399 174.600 0.062 0.000 1.117 358 S CA -0.644 57.592 58.200 0.059 0.000 0.873 358 S CB 1.688 64.945 63.200 0.095 0.000 1.108 358 S HN 0.088 nan 8.310 nan 0.000 0.477 359 D N 0.724 121.173 120.400 0.081 0.000 2.323 359 D HA -0.003 4.637 4.640 0.000 0.000 0.209 359 D C 0.946 177.313 176.300 0.112 0.000 0.973 359 D CA 0.866 54.911 54.000 0.075 0.000 0.874 359 D CB 0.101 40.941 40.800 0.068 0.000 0.930 359 D HN 0.639 nan 8.370 nan 0.000 0.521 360 Y N 1.915 122.222 120.300 0.012 0.000 2.205 360 Y HA -0.071 4.479 4.550 -0.000 0.000 0.292 360 Y C 1.585 177.492 175.900 0.012 0.000 1.119 360 Y CA 1.252 59.361 58.100 0.016 0.000 1.117 360 Y CB -0.251 38.223 38.460 0.024 0.000 1.037 360 Y HN -0.271 nan 8.280 nan 0.000 0.510 361 D N 0.399 120.743 120.400 -0.094 0.000 2.170 361 D HA -0.251 4.389 4.640 0.000 0.000 0.193 361 D C 2.220 178.410 176.300 -0.183 0.000 1.004 361 D CA 2.019 55.895 54.000 -0.206 0.000 0.860 361 D CB -0.296 40.483 40.800 -0.035 0.000 0.931 361 D HN 0.303 nan 8.370 nan 0.000 0.448 362 R N 0.392 120.840 120.500 -0.087 0.000 2.091 362 R HA -0.159 4.181 4.340 0.000 0.000 0.238 362 R C 2.001 178.250 176.300 -0.085 0.000 1.136 362 R CA 1.499 57.561 56.100 -0.065 0.000 0.959 362 R CB 0.008 30.295 30.300 -0.022 0.000 0.856 362 R HN 0.279 nan 8.270 nan 0.000 0.437 363 E N -0.148 119.994 120.200 -0.096 0.000 2.072 363 E HA -0.165 4.185 4.350 0.000 0.000 0.191 363 E C 1.959 178.481 176.600 -0.131 0.000 0.985 363 E CA 0.929 57.279 56.400 -0.083 0.000 0.801 363 E CB 0.112 29.793 29.700 -0.031 0.000 0.750 363 E HN 0.101 nan 8.360 nan 0.000 0.452 364 K N 0.663 120.908 120.400 -0.259 0.000 2.103 364 K HA -0.114 4.206 4.320 0.000 0.000 0.207 364 K C 2.090 178.597 176.600 -0.156 0.000 1.048 364 K CA 0.954 57.089 56.287 -0.252 0.000 0.930 364 K CB -0.302 31.935 32.500 -0.438 0.000 0.716 364 K HN 0.230 nan 8.250 nan 0.000 0.444 365 L N 0.376 121.513 121.223 -0.143 0.000 2.313 365 L HA -0.088 4.252 4.340 0.000 0.000 0.214 365 L C 2.267 179.098 176.870 -0.065 0.000 1.119 365 L CA 0.786 55.569 54.840 -0.094 0.000 0.809 365 L CB -0.247 41.762 42.059 -0.084 0.000 0.933 365 L HN 0.169 nan 8.230 nan 0.000 0.449 366 Q N -0.249 119.515 119.800 -0.061 0.000 2.331 366 Q HA -0.112 4.228 4.340 0.000 0.000 0.203 366 Q C 1.869 177.851 176.000 -0.031 0.000 0.944 366 Q CA 0.659 56.439 55.803 -0.039 0.000 0.892 366 Q CB 0.236 28.955 28.738 -0.031 0.000 0.983 366 Q HN 0.511 nan 8.270 nan 0.000 0.482 367 E N 0.654 120.831 120.200 -0.038 0.000 2.007 367 E HA -0.182 4.168 4.350 0.000 0.000 0.194 367 E C 1.977 178.566 176.600 -0.019 0.000 0.999 367 E CA 0.832 57.219 56.400 -0.022 0.000 0.811 367 E CB -0.040 29.646 29.700 -0.023 0.000 0.762 367 E HN 0.234 nan 8.360 nan 0.000 0.450 368 R N 0.536 121.018 120.500 -0.031 0.000 2.136 368 R HA -0.204 4.136 4.340 0.000 0.000 0.242 368 R C 2.672 178.960 176.300 -0.020 0.000 1.131 368 R CA 2.135 58.218 56.100 -0.028 0.000 0.937 368 R CB -1.235 29.039 30.300 -0.044 0.000 0.863 368 R HN 0.264 nan 8.270 nan 0.000 0.435 369 V N -1.401 118.499 119.914 -0.023 0.000 2.594 369 V HA -0.091 4.029 4.120 0.000 0.000 0.253 369 V C 2.396 178.483 176.094 -0.011 0.000 1.069 369 V CA 1.648 63.937 62.300 -0.018 0.000 1.082 369 V CB -1.032 30.778 31.823 -0.020 0.000 0.680 369 V HN 0.309 nan 8.190 nan 0.000 0.469 370 A N 0.911 123.726 122.820 -0.010 0.000 1.877 370 A HA -0.186 4.134 4.320 0.000 0.000 0.216 370 A C 2.359 179.944 177.584 0.001 0.000 1.186 370 A CA 2.250 54.284 52.037 -0.004 0.000 0.620 370 A CB -0.516 18.483 19.000 -0.003 0.000 0.822 370 A HN 0.605 nan 8.150 nan 0.000 0.443 371 K N -0.907 119.496 120.400 0.005 0.000 2.025 371 K HA -0.045 4.275 4.320 0.000 0.000 0.207 371 K C 1.834 178.441 176.600 0.012 0.000 1.049 371 K CA 1.278 57.575 56.287 0.016 0.000 0.933 371 K CB -0.384 32.133 32.500 0.030 0.000 0.714 371 K HN 0.298 nan 8.250 nan 0.000 0.438 372 L N 0.839 122.065 121.223 0.004 0.000 1.948 372 L HA -0.148 4.192 4.340 0.000 0.000 0.212 372 L C 2.415 179.285 176.870 -0.001 0.000 1.074 372 L CA 2.036 56.877 54.840 0.001 0.000 0.753 372 L CB -0.916 41.139 42.059 -0.007 0.000 0.888 372 L HN 0.156 nan 8.230 nan 0.000 0.432 373 A N -0.732 122.086 122.820 -0.004 0.000 2.066 373 A HA 0.052 4.372 4.320 0.000 0.000 0.218 373 A C 2.343 179.925 177.584 -0.003 0.000 1.157 373 A CA 1.198 53.232 52.037 -0.004 0.000 0.670 373 A CB -1.212 17.784 19.000 -0.007 0.000 0.804 373 A HN 0.454 nan 8.150 nan 0.000 0.453 374 G N -0.554 108.245 108.800 -0.002 0.000 2.402 374 G HA2 0.311 4.271 3.960 0.000 0.000 0.216 374 G HA3 0.311 4.271 3.960 0.000 0.000 0.216 374 G C 1.254 176.154 174.900 -0.000 0.000 1.162 374 G CA 0.790 45.889 45.100 -0.001 0.000 0.777 374 G HN 1.626 nan 8.290 nan 0.000 0.539 375 G N -1.607 107.195 108.800 0.003 0.000 2.645 375 G HA2 -0.041 3.919 3.960 0.000 0.000 0.246 375 G HA3 -0.041 3.919 3.960 0.000 0.000 0.246 375 G C -0.559 174.343 174.900 0.002 0.000 1.322 375 G CA -0.087 45.015 45.100 0.003 0.000 0.898 375 G HN 1.124 nan 8.290 nan 0.000 0.573 376 V N 0.420 120.334 119.914 0.000 0.000 2.569 376 V HA 0.693 4.813 4.120 0.000 0.000 0.301 376 V C 0.652 176.742 176.094 -0.006 0.000 1.044 376 V CA -0.022 62.276 62.300 -0.003 0.000 0.874 376 V CB 1.303 33.125 31.823 -0.001 0.000 1.002 376 V HN 2.056 nan 8.190 nan 0.000 0.424 377 A N 4.893 127.708 122.820 -0.008 0.000 2.366 377 A HA 0.759 5.079 4.320 0.000 0.000 0.272 377 A C -0.463 177.116 177.584 -0.009 0.000 1.135 377 A CA -0.279 51.753 52.037 -0.009 0.000 0.804 377 A CB 0.786 19.780 19.000 -0.010 0.000 1.064 377 A HN 0.742 nan 8.150 nan 0.000 0.499 378 V N 4.285 124.195 119.914 -0.008 0.000 2.448 378 V HA 0.342 4.462 4.120 0.000 0.000 0.295 378 V C -0.223 175.868 176.094 -0.006 0.000 1.025 378 V CA -0.211 62.084 62.300 -0.007 0.000 0.859 378 V CB 1.418 33.237 31.823 -0.007 0.000 0.988 378 V HN 0.723 nan 8.190 nan 0.000 0.431 379 I N 4.908 125.475 120.570 -0.005 0.000 2.330 379 I HA 0.408 4.578 4.170 0.000 0.000 0.286 379 I C 0.057 176.173 176.117 -0.002 0.000 1.025 379 I CA -0.486 60.812 61.300 -0.003 0.000 1.197 379 I CB 0.980 38.979 38.000 -0.002 0.000 1.358 379 I HN 0.490 nan 8.210 nan 0.000 0.467 380 K N 5.759 126.158 120.400 -0.002 0.000 2.253 380 K HA 0.488 4.808 4.320 0.000 0.000 0.277 380 K C -0.748 175.851 176.600 -0.001 0.000 1.053 380 K CA -0.575 55.711 56.287 -0.002 0.000 0.892 380 K CB 2.099 34.597 32.500 -0.003 0.000 1.102 380 K HN 0.324 nan 8.250 nan 0.000 0.469 381 V N 2.366 122.279 119.914 -0.001 0.000 2.432 381 V HA 0.376 4.496 4.120 0.000 0.000 0.275 381 V C 0.598 176.691 176.094 -0.001 0.000 1.043 381 V CA -0.727 61.573 62.300 -0.000 0.000 0.925 381 V CB 1.404 33.227 31.823 0.001 0.000 0.985 381 V HN 0.903 nan 8.190 nan 0.000 0.466 382 G N 2.566 111.365 108.800 -0.001 0.000 2.416 382 G HA2 0.635 4.595 3.960 0.000 0.000 0.324 382 G HA3 0.635 4.595 3.960 0.000 0.000 0.324 382 G C 0.139 175.039 174.900 -0.001 0.000 1.194 382 G CA 0.214 45.313 45.100 -0.001 0.000 0.922 382 G HN 1.053 nan 8.290 nan 0.000 0.467 383 A N 1.140 123.959 122.820 -0.001 0.000 2.644 383 A HA 0.802 5.122 4.320 0.000 0.000 0.193 383 A C 0.852 178.435 177.584 -0.002 0.000 1.464 383 A CA 1.071 53.107 52.037 -0.001 0.000 1.095 383 A CB -0.330 18.669 19.000 -0.001 0.000 1.405 383 A HN 2.743 nan 8.150 nan 0.000 0.558 384 A N -0.136 122.683 122.820 -0.002 0.000 2.435 384 A HA 0.487 4.807 4.320 0.000 0.000 0.686 384 A C 0.850 178.433 177.584 -0.002 0.000 0.138 384 A CA 0.616 52.652 52.037 -0.002 0.000 0.026 384 A CB -2.492 16.506 19.000 -0.002 0.000 3.973 384 A HN 3.104 nan 8.150 nan 0.000 0.548 385 T N -0.379 114.174 114.554 -0.002 0.000 0.543 385 T HA -0.139 4.211 4.350 0.000 0.000 0.774 385 T C 0.404 175.103 174.700 -0.002 0.000 0.992 385 T CA 1.660 63.759 62.100 -0.002 0.000 4.075 385 T CB -0.971 67.896 68.868 -0.002 0.000 2.302 385 T HN 2.056 nan 8.240 nan 0.000 0.398 386 E N 1.167 121.366 120.200 -0.002 0.000 2.273 386 E HA -0.125 4.225 4.350 0.000 0.000 0.198 386 E C 1.946 178.545 176.600 -0.002 0.000 1.002 386 E CA 1.834 58.233 56.400 -0.002 0.000 0.828 386 E CB -0.082 29.617 29.700 -0.002 0.000 0.747 386 E HN 0.693 nan 8.360 nan 0.000 0.491 387 V N 0.453 120.366 119.914 -0.002 0.000 2.591 387 V HA -0.143 3.977 4.120 0.000 0.000 0.249 387 V C 1.741 177.834 176.094 -0.002 0.000 1.053 387 V CA 1.599 63.898 62.300 -0.002 0.000 1.068 387 V CB -0.264 31.558 31.823 -0.002 0.000 0.689 387 V HN 0.209 nan 8.190 nan 0.000 0.462 388 E N -0.491 119.708 120.200 -0.002 0.000 2.318 388 E HA -0.028 4.322 4.350 0.000 0.000 0.193 388 E C 2.085 178.685 176.600 -0.001 0.000 0.998 388 E CA 0.371 56.770 56.400 -0.002 0.000 0.859 388 E CB -0.066 29.633 29.700 -0.002 0.000 0.812 388 E HN 0.408 nan 8.360 nan 0.000 0.492 389 M N 1.464 121.063 119.600 -0.001 0.000 2.091 389 M HA -0.163 4.317 4.480 0.000 0.000 0.259 389 M C 1.845 178.145 176.300 -0.000 0.000 1.076 389 M CA 1.653 56.953 55.300 -0.001 0.000 1.111 389 M CB -0.197 32.402 32.600 -0.001 0.000 1.291 389 M HN -0.131 nan 8.290 nan 0.000 0.417 390 K N 0.221 120.620 120.400 -0.000 0.000 2.152 390 K HA -0.175 4.145 4.320 0.000 0.000 0.206 390 K C 1.918 178.518 176.600 0.000 0.000 1.048 390 K CA 1.027 57.314 56.287 0.000 0.000 0.933 390 K CB -0.526 31.974 32.500 -0.000 0.000 0.721 390 K HN 0.487 nan 8.250 nan 0.000 0.447 391 E N 1.660 121.860 120.200 -0.001 0.000 2.001 391 E HA -0.202 4.148 4.350 0.000 0.000 0.195 391 E C 1.954 178.554 176.600 -0.000 0.000 1.002 391 E CA 1.344 57.743 56.400 -0.001 0.000 0.819 391 E CB -0.030 29.669 29.700 -0.002 0.000 0.769 391 E HN 0.127 nan 8.360 nan 0.000 0.454 392 K N 0.829 121.229 120.400 -0.000 0.000 2.160 392 K HA -0.212 4.108 4.320 0.000 0.000 0.206 392 K C 2.329 178.931 176.600 0.003 0.000 1.047 392 K CA 1.667 57.954 56.287 0.001 0.000 0.930 392 K CB -0.128 32.372 32.500 0.000 0.000 0.720 392 K HN -0.011 nan 8.250 nan 0.000 0.450 393 K N 0.009 120.411 120.400 0.003 0.000 2.057 393 K HA -0.147 4.173 4.320 0.000 0.000 0.207 393 K C 1.870 178.474 176.600 0.007 0.000 1.049 393 K CA 1.347 57.637 56.287 0.005 0.000 0.931 393 K CB -0.144 32.358 32.500 0.004 0.000 0.714 393 K HN 0.192 nan 8.250 nan 0.000 0.440 394 A N 1.194 124.017 122.820 0.005 0.000 1.968 394 A HA -0.074 4.246 4.320 0.000 0.000 0.217 394 A C 2.021 179.608 177.584 0.006 0.000 1.169 394 A CA 0.976 53.016 52.037 0.005 0.000 0.638 394 A CB -0.309 18.691 19.000 0.000 0.000 0.812 394 A HN 0.299 nan 8.150 nan 0.000 0.446 395 R N -0.661 119.842 120.500 0.005 0.000 2.148 395 R HA -0.023 4.317 4.340 0.000 0.000 0.223 395 R C 1.901 178.208 176.300 0.012 0.000 1.088 395 R CA 1.214 57.318 56.100 0.006 0.000 0.985 395 R CB -0.267 30.035 30.300 0.003 0.000 0.880 395 R HN 0.422 nan 8.270 nan 0.000 0.451 396 V N 0.986 120.908 119.914 0.013 0.000 2.379 396 V HA -0.182 3.938 4.120 0.000 0.000 0.245 396 V C 1.847 177.959 176.094 0.030 0.000 1.044 396 V CA 1.641 63.951 62.300 0.017 0.000 1.036 396 V CB -0.382 31.447 31.823 0.011 0.000 0.664 396 V HN 0.309 nan 8.190 nan 0.000 0.453 397 E N 0.064 120.284 120.200 0.034 0.000 2.209 397 E HA -0.227 4.123 4.350 0.000 0.000 0.196 397 E C 1.780 178.436 176.600 0.093 0.000 0.993 397 E CA 1.412 57.847 56.400 0.059 0.000 0.819 397 E CB -0.089 29.638 29.700 0.046 0.000 0.745 397 E HN 0.645 nan 8.360 nan 0.000 0.477 398 D N -0.064 120.371 120.400 0.058 0.000 2.197 398 D HA -0.000 4.640 4.640 0.000 0.000 0.212 398 D C 1.933 178.278 176.300 0.075 0.000 0.963 398 D CA 0.929 54.964 54.000 0.058 0.000 0.864 398 D CB -0.097 40.712 40.800 0.015 0.000 1.009 398 D HN 0.107 nan 8.370 nan 0.000 0.479 399 A N 1.210 124.059 122.820 0.047 0.000 1.902 399 A HA -0.135 4.185 4.320 0.000 0.000 0.217 399 A C 2.175 179.783 177.584 0.039 0.000 1.181 399 A CA 0.921 52.979 52.037 0.036 0.000 0.623 399 A CB -0.709 18.303 19.000 0.020 0.000 0.818 399 A HN 0.184 nan 8.150 nan 0.000 0.443 400 L N -0.800 120.447 121.223 0.039 0.000 1.970 400 L HA -0.214 4.126 4.340 0.000 0.000 0.212 400 L C 2.435 179.315 176.870 0.017 0.000 1.071 400 L CA 2.516 57.367 54.840 0.018 0.000 0.751 400 L CB -0.862 41.203 42.059 0.011 0.000 0.889 400 L HN 0.561 nan 8.230 nan 0.000 0.432 401 H N -0.509 118.558 119.070 -0.004 0.000 2.319 401 H HA -0.191 4.365 4.556 0.000 0.000 0.297 401 H C 2.013 177.340 175.328 -0.001 0.000 1.097 401 H CA 1.869 57.915 56.048 -0.004 0.000 1.285 401 H CB -0.102 29.657 29.762 -0.005 0.000 1.368 401 H HN 0.519 nan 8.280 nan 0.000 0.495 402 A N -0.040 122.864 122.820 0.140 0.000 1.851 402 A HA -0.175 4.145 4.320 0.000 0.000 0.216 402 A C 2.657 180.269 177.584 0.045 0.000 1.195 402 A CA 2.544 54.630 52.037 0.082 0.000 0.622 402 A CB -1.104 17.928 19.000 0.053 0.000 0.831 402 A HN 0.510 nan 8.150 nan 0.000 0.444 403 T N -0.459 114.111 114.554 0.027 0.000 2.881 403 T HA -0.122 4.228 4.350 0.000 0.000 0.270 403 T C 2.033 176.732 174.700 -0.002 0.000 1.068 403 T CA 1.098 63.205 62.100 0.011 0.000 1.131 403 T CB -0.256 68.615 68.868 0.005 0.000 0.871 403 T HN 0.283 nan 8.240 nan 0.000 0.479 404 R N 1.531 122.021 120.500 -0.016 0.000 2.096 404 R HA 0.008 4.348 4.340 0.000 0.000 0.240 404 R C 2.537 178.828 176.300 -0.014 0.000 1.139 404 R CA 1.854 57.930 56.100 -0.041 0.000 0.952 404 R CB -0.973 29.261 30.300 -0.110 0.000 0.854 404 R HN 0.470 nan 8.270 nan 0.000 0.436 405 A N -0.274 122.552 122.820 0.010 0.000 2.119 405 A HA 0.128 4.448 4.320 0.000 0.000 0.216 405 A C 2.142 179.737 177.584 0.019 0.000 1.152 405 A CA 1.183 53.234 52.037 0.023 0.000 0.708 405 A CB -0.221 18.808 19.000 0.048 0.000 0.805 405 A HN 0.377 nan 8.150 nan 0.000 0.460 406 A N -0.547 122.282 122.820 0.016 0.000 1.970 406 A HA 0.123 4.443 4.320 0.000 0.000 0.216 406 A C 1.996 179.585 177.584 0.008 0.000 1.170 406 A CA 1.508 53.553 52.037 0.013 0.000 0.645 406 A CB -0.455 18.552 19.000 0.012 0.000 0.816 406 A HN 0.331 nan 8.150 nan 0.000 0.447 407 V N -0.064 119.852 119.914 0.004 0.000 2.788 407 V HA -0.138 3.982 4.120 0.000 0.000 0.251 407 V C 2.190 178.285 176.094 0.003 0.000 1.068 407 V CA 1.748 64.049 62.300 0.002 0.000 1.090 407 V CB -0.563 31.258 31.823 -0.004 0.000 0.710 407 V HN 0.591 nan 8.190 nan 0.000 0.467 408 E N 0.060 120.262 120.200 0.004 0.000 2.076 408 E HA -0.097 4.253 4.350 0.000 0.000 0.190 408 E C 1.765 178.370 176.600 0.009 0.000 0.979 408 E CA 1.132 57.536 56.400 0.006 0.000 0.807 408 E CB 0.123 29.828 29.700 0.007 0.000 0.761 408 E HN 0.645 nan 8.360 nan 0.000 0.454 409 E N -0.850 119.357 120.200 0.012 0.000 2.536 409 E HA 0.209 4.559 4.350 0.000 0.000 0.220 409 E C 0.526 177.133 176.600 0.012 0.000 0.876 409 E CA 0.239 56.646 56.400 0.012 0.000 1.190 409 E CB 1.793 31.502 29.700 0.015 0.000 1.191 409 E HN 0.199 nan 8.360 nan 0.000 0.557 410 G N 1.206 110.014 108.800 0.012 0.000 2.428 410 G HA2 -0.145 3.815 3.960 0.000 0.000 0.202 410 G HA3 -0.145 3.815 3.960 0.000 0.000 0.202 410 G C -0.815 174.094 174.900 0.014 0.000 1.247 410 G CA -0.522 44.585 45.100 0.012 0.000 1.020 410 G HN 0.473 nan 8.290 nan 0.000 0.529 411 V N -2.540 117.382 119.914 0.014 0.000 2.888 411 V HA 0.936 5.056 4.120 0.000 0.000 0.309 411 V C 0.460 176.563 176.094 0.015 0.000 1.114 411 V CA 0.057 62.365 62.300 0.014 0.000 0.940 411 V CB 0.936 32.766 31.823 0.012 0.000 1.021 411 V HN 2.373 nan 8.190 nan 0.000 0.426 412 V N 0.254 120.178 119.914 0.015 0.000 3.145 412 V HA 1.058 5.178 4.120 0.000 0.000 0.311 412 V C 0.559 176.661 176.094 0.014 0.000 1.238 412 V CA -0.633 61.678 62.300 0.017 0.000 1.066 412 V CB 1.442 33.276 31.823 0.019 0.000 1.144 412 V HN 1.893 nan 8.190 nan 0.000 0.465 413 A N 0.189 123.019 122.820 0.016 0.000 2.409 413 A HA 0.762 5.082 4.320 0.000 0.000 0.262 413 A C 0.663 178.249 177.584 0.005 0.000 1.113 413 A CA 0.381 52.423 52.037 0.008 0.000 0.790 413 A CB -0.077 18.929 19.000 0.011 0.000 1.046 413 A HN 1.761 nan 8.150 nan 0.000 0.496 414 G N 0.469 109.266 108.800 -0.005 0.000 2.509 414 G HA2 0.501 4.461 3.960 0.000 0.000 0.269 414 G HA3 0.501 4.461 3.960 0.000 0.000 0.269 414 G C 1.055 175.950 174.900 -0.009 0.000 1.416 414 G CA -0.034 45.062 45.100 -0.006 0.000 1.052 414 G HN 2.198 nan 8.290 nan 0.000 0.542 415 G N -1.779 107.015 108.800 -0.009 0.000 2.321 415 G HA2 0.194 4.154 3.960 0.000 0.000 0.287 415 G HA3 0.194 4.154 3.960 0.000 0.000 0.287 415 G C 1.529 176.438 174.900 0.015 0.000 1.018 415 G CA 1.219 46.319 45.100 -0.000 0.000 0.855 415 G HN 2.413 nan 8.290 nan 0.000 0.507 416 G N -2.280 106.528 108.800 0.013 0.000 2.200 416 G HA2 -0.179 3.781 3.960 0.000 0.000 0.268 416 G HA3 -0.179 3.781 3.960 0.000 0.000 0.268 416 G C 1.908 176.821 174.900 0.022 0.000 0.986 416 G CA 2.179 47.290 45.100 0.018 0.000 0.677 416 G HN 2.246 nan 8.290 nan 0.000 0.532 417 V N -2.433 117.495 119.914 0.022 0.000 2.548 417 V HA 0.307 4.427 4.120 0.000 0.000 0.249 417 V C 2.836 178.950 176.094 0.032 0.000 1.055 417 V CA 1.871 64.188 62.300 0.028 0.000 1.065 417 V CB -0.932 30.902 31.823 0.019 0.000 0.681 417 V HN 1.288 nan 8.190 nan 0.000 0.462 418 A N 1.076 123.912 122.820 0.026 0.000 1.908 418 A HA -0.103 4.217 4.320 0.000 0.000 0.218 418 A C 2.237 179.838 177.584 0.029 0.000 1.181 418 A CA 2.370 54.424 52.037 0.028 0.000 0.627 418 A CB -0.729 18.284 19.000 0.023 0.000 0.818 418 A HN 0.611 nan 8.150 nan 0.000 0.445 419 L N -1.028 120.210 121.223 0.026 0.000 2.017 419 L HA -0.141 4.199 4.340 0.000 0.000 0.208 419 L C 2.537 179.423 176.870 0.027 0.000 1.073 419 L CA 1.521 56.376 54.840 0.024 0.000 0.745 419 L CB -0.449 41.624 42.059 0.023 0.000 0.894 419 L HN 0.445 nan 8.230 nan 0.000 0.432 420 I N -0.298 120.290 120.570 0.031 0.000 2.361 420 I HA -0.299 3.871 4.170 0.000 0.000 0.251 420 I C 2.799 178.941 176.117 0.042 0.000 1.133 420 I CA 0.977 62.298 61.300 0.035 0.000 1.413 420 I CB 0.034 38.057 38.000 0.038 0.000 1.073 420 I HN 0.202 nan 8.210 nan 0.000 0.424 421 R N 0.252 120.780 120.500 0.047 0.000 2.073 421 R HA -0.090 4.250 4.340 0.000 0.000 0.229 421 R C 1.992 178.315 176.300 0.039 0.000 1.120 421 R CA 1.733 57.865 56.100 0.052 0.000 0.967 421 R CB -0.827 29.510 30.300 0.061 0.000 0.862 421 R HN 0.217 nan 8.270 nan 0.000 0.436 422 V N 0.999 120.932 119.914 0.032 0.000 2.255 422 V HA -0.254 3.866 4.120 0.000 0.000 0.247 422 V C 2.358 178.466 176.094 0.022 0.000 1.051 422 V CA 2.115 64.430 62.300 0.025 0.000 1.018 422 V CB -1.033 30.802 31.823 0.021 0.000 0.641 422 V HN 0.552 nan 8.190 nan 0.000 0.445 423 A N 0.657 123.490 122.820 0.023 0.000 1.940 423 A HA -0.229 4.091 4.320 0.000 0.000 0.219 423 A C 2.529 180.125 177.584 0.020 0.000 1.176 423 A CA 2.415 54.463 52.037 0.020 0.000 0.631 423 A CB -0.797 18.215 19.000 0.020 0.000 0.814 423 A HN 0.718 nan 8.150 nan 0.000 0.446 424 S N -0.246 115.470 115.700 0.025 0.000 2.423 424 S HA -0.107 4.363 4.470 0.000 0.000 0.231 424 S C 1.578 176.190 174.600 0.021 0.000 1.014 424 S CA 1.372 59.587 58.200 0.025 0.000 0.965 424 S CB -0.334 62.886 63.200 0.034 0.000 0.785 424 S HN 0.588 nan 8.310 nan 0.000 0.495 425 K N 0.605 121.018 120.400 0.021 0.000 2.525 425 K HA 0.276 4.596 4.320 0.000 0.000 0.192 425 K C 0.207 176.815 176.600 0.013 0.000 1.029 425 K CA 0.300 56.597 56.287 0.017 0.000 1.029 425 K CB -0.130 32.381 32.500 0.019 0.000 0.814 425 K HN 0.438 nan 8.250 nan 0.000 0.503 426 L N -0.586 120.645 121.223 0.012 0.000 3.347 426 L HA 0.264 4.604 4.340 0.000 0.000 0.306 426 L C 1.143 178.018 176.870 0.008 0.000 1.301 426 L CA -0.227 54.619 54.840 0.009 0.000 0.985 426 L CB 0.850 42.914 42.059 0.009 0.000 1.400 426 L HN -0.037 nan 8.230 nan 0.000 0.601 427 A N -0.731 122.094 122.820 0.009 0.000 2.119 427 A HA -0.094 4.226 4.320 0.000 0.000 0.217 427 A C 1.558 179.146 177.584 0.006 0.000 1.153 427 A CA 1.216 53.258 52.037 0.008 0.000 0.692 427 A CB -0.099 18.906 19.000 0.008 0.000 0.799 427 A HN 0.333 nan 8.150 nan 0.000 0.458 428 D N -0.901 119.502 120.400 0.005 0.000 2.349 428 D HA 0.107 4.747 4.640 0.000 0.000 0.214 428 D C 0.123 176.425 176.300 0.004 0.000 1.063 428 D CA -0.140 53.862 54.000 0.004 0.000 0.847 428 D CB 0.068 40.870 40.800 0.003 0.000 0.933 428 D HN 0.323 nan 8.370 nan 0.000 0.513 429 L N 2.236 123.462 121.223 0.004 0.000 2.513 429 L HA 0.056 4.396 4.340 0.000 0.000 0.272 429 L C 0.080 176.952 176.870 0.003 0.000 1.187 429 L CA 0.596 55.438 54.840 0.003 0.000 0.895 429 L CB 0.066 42.127 42.059 0.004 0.000 1.147 429 L HN -0.214 nan 8.230 nan 0.000 0.483 430 R N 3.444 123.945 120.500 0.002 0.000 2.837 430 R HA 0.720 5.060 4.340 0.000 0.000 0.271 430 R C -0.090 176.211 176.300 0.001 0.000 0.993 430 R CA -0.306 55.795 56.100 0.002 0.000 0.931 430 R CB 1.577 31.878 30.300 0.002 0.000 1.206 430 R HN 0.793 nan 8.270 nan 0.000 0.474 431 G N -0.194 108.607 108.800 0.001 0.000 3.135 431 G HA2 0.187 4.147 3.960 0.000 0.000 0.159 431 G HA3 0.187 4.147 3.960 0.000 0.000 0.159 431 G C 0.112 175.013 174.900 0.001 0.000 1.244 431 G CA -0.124 44.977 45.100 0.001 0.000 0.965 431 G HN 0.419 nan 8.290 nan 0.000 0.599 432 Q N -0.542 119.259 119.800 0.001 0.000 2.259 432 Q HA 0.130 4.470 4.340 0.000 0.000 0.201 432 Q C 0.352 176.353 176.000 0.001 0.000 0.938 432 Q CA 0.944 56.748 55.803 0.001 0.000 0.872 432 Q CB 0.176 28.914 28.738 0.001 0.000 0.971 432 Q HN 0.624 nan 8.270 nan 0.000 0.494 433 N N -1.482 117.219 118.700 0.001 0.000 2.761 433 N HA 0.154 4.894 4.740 0.000 0.000 0.283 433 N C -0.137 175.374 175.510 0.002 0.000 1.377 433 N CA -0.631 52.420 53.050 0.001 0.000 0.791 433 N CB 0.649 39.137 38.487 0.001 0.000 1.540 433 N HN -0.335 nan 8.380 nan 0.000 0.539 434 K N -0.721 119.680 120.400 0.002 0.000 2.296 434 K HA 0.083 4.403 4.320 0.000 0.000 0.200 434 K C 0.262 176.863 176.600 0.002 0.000 1.048 434 K CA 1.256 57.544 56.287 0.002 0.000 0.966 434 K CB -0.396 32.105 32.500 0.002 0.000 0.754 434 K HN 0.576 nan 8.250 nan 0.000 0.466 435 D N 0.220 120.622 120.400 0.003 0.000 2.149 435 D HA -0.102 4.538 4.640 0.000 0.000 0.201 435 D C 1.734 178.036 176.300 0.004 0.000 0.972 435 D CA 0.907 54.908 54.000 0.003 0.000 0.835 435 D CB 0.033 40.835 40.800 0.003 0.000 0.966 435 D HN 0.311 nan 8.370 nan 0.000 0.476 436 Q N 0.158 119.959 119.800 0.003 0.000 2.084 436 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 436 Q C 1.745 177.747 176.000 0.003 0.000 0.978 436 Q CA 0.969 56.774 55.803 0.003 0.000 0.844 436 Q CB -0.067 28.672 28.738 0.002 0.000 0.898 436 Q HN 0.225 nan 8.270 nan 0.000 0.426 437 N N -0.037 118.665 118.700 0.003 0.000 2.104 437 N HA -0.137 4.603 4.740 0.000 0.000 0.190 437 N C 1.804 177.316 175.510 0.003 0.000 1.024 437 N CA 1.192 54.244 53.050 0.003 0.000 0.853 437 N CB -0.433 38.055 38.487 0.002 0.000 1.008 437 N HN 0.040 nan 8.380 nan 0.000 0.424 438 V N 0.268 120.184 119.914 0.004 0.000 2.332 438 V HA -0.152 3.968 4.120 0.000 0.000 0.248 438 V C 2.351 178.448 176.094 0.005 0.000 1.055 438 V CA 2.006 64.308 62.300 0.004 0.000 1.038 438 V CB -1.346 30.480 31.823 0.004 0.000 0.651 438 V HN 0.383 nan 8.190 nan 0.000 0.450 439 G N -0.241 108.562 108.800 0.005 0.000 2.443 439 G HA2 -0.145 3.815 3.960 0.000 0.000 0.219 439 G HA3 -0.145 3.815 3.960 0.000 0.000 0.219 439 G C 1.541 176.444 174.900 0.005 0.000 1.131 439 G CA 0.716 45.819 45.100 0.005 0.000 0.775 439 G HN 0.525 nan 8.290 nan 0.000 0.547 440 I N -0.109 120.464 120.570 0.005 0.000 2.500 440 I HA -0.031 4.139 4.170 0.000 0.000 0.252 440 I C 2.622 178.743 176.117 0.006 0.000 1.142 440 I CA 0.635 61.938 61.300 0.005 0.000 1.451 440 I CB 0.012 38.014 38.000 0.004 0.000 1.093 440 I HN -0.070 nan 8.210 nan 0.000 0.430 441 K N 0.717 121.120 120.400 0.006 0.000 2.025 441 K HA -0.046 4.274 4.320 0.000 0.000 0.207 441 K C 2.209 178.813 176.600 0.007 0.000 1.049 441 K CA 0.994 57.284 56.287 0.006 0.000 0.933 441 K CB -0.645 31.858 32.500 0.005 0.000 0.714 441 K HN 0.142 nan 8.250 nan 0.000 0.438 442 V N 1.919 121.837 119.914 0.007 0.000 2.250 442 V HA -0.325 3.795 4.120 0.000 0.000 0.250 442 V C 2.499 178.599 176.094 0.009 0.000 1.060 442 V CA 2.293 64.597 62.300 0.008 0.000 1.030 442 V CB -0.938 30.889 31.823 0.008 0.000 0.643 442 V HN 0.336 nan 8.190 nan 0.000 0.445 443 A N -0.571 122.254 122.820 0.009 0.000 1.940 443 A HA -0.183 4.137 4.320 0.000 0.000 0.219 443 A C 2.201 179.792 177.584 0.010 0.000 1.176 443 A CA 2.082 54.124 52.037 0.009 0.000 0.631 443 A CB -0.525 18.480 19.000 0.008 0.000 0.814 443 A HN 0.542 nan 8.150 nan 0.000 0.446 444 L N -1.443 119.786 121.223 0.010 0.000 2.044 444 L HA -0.124 4.216 4.340 0.000 0.000 0.205 444 L C 2.820 179.698 176.870 0.012 0.000 1.075 444 L CA 1.329 56.176 54.840 0.011 0.000 0.747 444 L CB -0.483 41.583 42.059 0.010 0.000 0.903 444 L HN 0.306 nan 8.230 nan 0.000 0.435 445 R N 0.154 120.660 120.500 0.010 0.000 2.120 445 R HA -0.095 4.245 4.340 0.000 0.000 0.234 445 R C 2.424 178.730 176.300 0.011 0.000 1.123 445 R CA 1.119 57.225 56.100 0.010 0.000 0.975 445 R CB -0.478 29.827 30.300 0.008 0.000 0.866 445 R HN 0.342 nan 8.270 nan 0.000 0.446 446 A N 1.167 123.994 122.820 0.012 0.000 1.940 446 A HA -0.161 4.159 4.320 0.000 0.000 0.219 446 A C 2.039 179.632 177.584 0.014 0.000 1.176 446 A CA 1.372 53.416 52.037 0.013 0.000 0.631 446 A CB -0.394 18.614 19.000 0.013 0.000 0.814 446 A HN 0.212 nan 8.150 nan 0.000 0.446 447 M N -0.457 119.152 119.600 0.015 0.000 2.630 447 M HA -0.060 4.420 4.480 0.000 0.000 0.254 447 M C 1.314 177.624 176.300 0.018 0.000 1.092 447 M CA 0.960 56.271 55.300 0.017 0.000 1.087 447 M CB -0.213 32.398 32.600 0.018 0.000 1.453 447 M HN 0.486 nan 8.290 nan 0.000 0.509 448 E N 0.681 120.890 120.200 0.016 0.000 2.318 448 E HA 0.051 4.401 4.350 0.000 0.000 0.193 448 E C 2.153 178.761 176.600 0.012 0.000 0.998 448 E CA 0.651 57.060 56.400 0.016 0.000 0.859 448 E CB -0.066 29.643 29.700 0.014 0.000 0.812 448 E HN 0.486 nan 8.360 nan 0.000 0.492 449 A N 2.528 125.355 122.820 0.012 0.000 1.883 449 A HA -0.120 4.200 4.320 0.000 0.000 0.217 449 A C -0.271 177.320 177.584 0.010 0.000 1.186 449 A CA 1.281 53.324 52.037 0.010 0.000 0.624 449 A CB -1.418 17.588 19.000 0.010 0.000 0.822 449 A HN 0.135 nan 8.150 nan 0.000 0.444 450 P HA -0.198 nan 4.420 nan 0.000 0.213 450 P C 1.827 179.136 177.300 0.014 0.000 1.170 450 P CA 1.082 64.191 63.100 0.014 0.000 0.902 450 P CB -0.193 31.517 31.700 0.016 0.000 0.789 451 L N -0.673 120.560 121.223 0.017 0.000 1.963 451 L HA -0.300 4.040 4.340 0.000 0.000 0.220 451 L C 2.595 179.469 176.870 0.008 0.000 1.076 451 L CA 2.032 56.883 54.840 0.018 0.000 0.772 451 L CB -0.452 41.618 42.059 0.019 0.000 0.892 451 L HN -0.158 nan 8.230 nan 0.000 0.435 452 R N -0.974 119.526 120.500 0.001 0.000 2.103 452 R HA -0.277 4.063 4.340 0.000 0.000 0.242 452 R C 2.293 178.591 176.300 -0.003 0.000 1.142 452 R CA 1.906 58.002 56.100 -0.007 0.000 0.960 452 R CB -0.444 29.853 30.300 -0.004 0.000 0.858 452 R HN 0.426 nan 8.270 nan 0.000 0.439 453 Q N 0.960 120.762 119.800 0.004 0.000 2.124 453 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 453 Q C 1.814 177.820 176.000 0.010 0.000 0.977 453 Q CA 1.563 57.370 55.803 0.006 0.000 0.850 453 Q CB -0.060 28.682 28.738 0.007 0.000 0.901 453 Q HN 0.405 nan 8.270 nan 0.000 0.429 454 I N -0.881 119.699 120.570 0.017 0.000 2.353 454 I HA -0.196 3.974 4.170 0.000 0.000 0.248 454 I C 1.956 178.097 176.117 0.040 0.000 1.119 454 I CA 0.595 61.911 61.300 0.028 0.000 1.417 454 I CB -0.289 37.734 38.000 0.039 0.000 1.078 454 I HN 0.027 nan 8.210 nan 0.000 0.421 455 V N 0.922 120.853 119.914 0.028 0.000 2.261 455 V HA -0.284 3.836 4.120 0.000 0.000 0.246 455 V C 2.488 178.585 176.094 0.006 0.000 1.047 455 V CA 1.614 63.919 62.300 0.009 0.000 1.015 455 V CB -0.635 31.142 31.823 -0.077 0.000 0.642 455 V HN 0.313 nan 8.190 nan 0.000 0.446 456 L N 1.100 122.322 121.223 -0.002 0.000 2.013 456 L HA -0.229 4.111 4.340 0.000 0.000 0.212 456 L C 2.261 179.135 176.870 0.008 0.000 1.073 456 L CA 2.112 56.952 54.840 0.000 0.000 0.753 456 L CB -0.999 41.060 42.059 -0.001 0.000 0.890 456 L HN 0.353 nan 8.230 nan 0.000 0.432 457 N N -1.298 117.409 118.700 0.012 0.000 2.272 457 N HA -0.187 4.553 4.740 0.000 0.000 0.185 457 N C 1.767 177.288 175.510 0.017 0.000 1.014 457 N CA 1.683 54.740 53.050 0.012 0.000 0.870 457 N CB -0.802 37.693 38.487 0.012 0.000 0.975 457 N HN 0.447 nan 8.380 nan 0.000 0.433 458 C N -1.292 118.025 119.300 0.028 0.000 2.495 458 C HA 0.291 4.751 4.460 0.000 0.000 0.275 458 C C 1.828 176.835 174.990 0.030 0.000 1.392 458 C CA 0.586 59.627 59.018 0.038 0.000 1.766 458 C CB -0.846 26.941 27.740 0.079 0.000 1.933 458 C HN 0.646 nan 8.230 nan 0.000 0.519 459 G N 0.373 109.186 108.800 0.020 0.000 2.179 459 G HA2 -0.143 3.817 3.960 0.000 0.000 0.220 459 G HA3 -0.143 3.817 3.960 0.000 0.000 0.220 459 G C -0.219 174.687 174.900 0.010 0.000 0.990 459 G CA -0.051 45.057 45.100 0.014 0.000 0.646 459 G HN 0.487 nan 8.290 nan 0.000 0.517 460 E N 0.766 120.971 120.200 0.008 0.000 2.280 460 E HA 0.434 4.784 4.350 0.000 0.000 0.264 460 E C 0.086 176.668 176.600 -0.030 0.000 1.064 460 E CA -0.562 55.832 56.400 -0.009 0.000 0.900 460 E CB 0.835 30.522 29.700 -0.020 0.000 1.123 460 E HN 0.516 nan 8.360 nan 0.000 0.418 461 E N 1.965 122.144 120.200 -0.034 0.000 2.217 461 E HA 0.063 4.413 4.350 0.000 0.000 0.279 461 E C -1.643 174.925 176.600 -0.053 0.000 1.068 461 E CA -1.550 54.831 56.400 -0.032 0.000 0.882 461 E CB 0.788 30.476 29.700 -0.020 0.000 1.039 461 E HN 0.178 nan 8.360 nan 0.000 0.418 462 P HA -0.206 nan 4.420 nan 0.000 0.214 462 P C 1.204 178.480 177.300 -0.040 0.000 1.162 462 P CA 1.210 64.282 63.100 -0.048 0.000 0.879 462 P CB 0.208 31.893 31.700 -0.026 0.000 0.786 463 S N -0.522 115.163 115.700 -0.024 0.000 2.370 463 S HA -0.147 4.323 4.470 0.000 0.000 0.226 463 S C 2.081 176.673 174.600 -0.014 0.000 1.033 463 S CA 1.549 59.740 58.200 -0.015 0.000 1.011 463 S CB -1.880 61.314 63.200 -0.009 0.000 0.852 463 S HN -0.063 nan 8.310 nan 0.000 0.457 464 V N 1.825 121.727 119.914 -0.020 0.000 2.261 464 V HA -0.149 3.971 4.120 0.000 0.000 0.246 464 V C 2.610 178.701 176.094 -0.006 0.000 1.047 464 V CA 1.754 64.046 62.300 -0.014 0.000 1.015 464 V CB -0.811 31.004 31.823 -0.014 0.000 0.642 464 V HN 0.445 nan 8.190 nan 0.000 0.446 465 V N 0.249 120.142 119.914 -0.036 0.000 2.427 465 V HA -0.228 3.892 4.120 0.000 0.000 0.248 465 V C 2.688 178.793 176.094 0.018 0.000 1.051 465 V CA 1.839 64.119 62.300 -0.034 0.000 1.048 465 V CB -1.197 30.439 31.823 -0.312 0.000 0.666 465 V HN 0.553 nan 8.190 nan 0.000 0.456 466 A N 0.699 123.513 122.820 -0.010 0.000 1.883 466 A HA -0.307 4.013 4.320 0.000 0.000 0.217 466 A C 2.112 179.719 177.584 0.039 0.000 1.186 466 A CA 2.443 54.489 52.037 0.015 0.000 0.624 466 A CB -0.842 18.160 19.000 0.003 0.000 0.822 466 A HN 0.593 nan 8.150 nan 0.000 0.444 467 N N -0.391 118.324 118.700 0.025 0.000 2.084 467 N HA -0.116 4.624 4.740 0.000 0.000 0.190 467 N C 1.656 177.187 175.510 0.035 0.000 1.030 467 N CA 2.303 55.366 53.050 0.023 0.000 0.849 467 N CB -0.600 37.890 38.487 0.006 0.000 1.012 467 N HN 0.403 nan 8.380 nan 0.000 0.423 468 T N -0.521 114.052 114.554 0.033 0.000 2.833 468 T HA -0.066 4.284 4.350 0.000 0.000 0.269 468 T C 1.889 176.674 174.700 0.141 0.000 1.054 468 T CA 1.252 63.353 62.100 0.003 0.000 1.135 468 T CB -0.286 68.504 68.868 -0.131 0.000 0.869 468 T HN 0.039 nan 8.240 nan 0.000 0.466 469 V N 0.964 121.003 119.914 0.209 0.000 2.649 469 V HA -0.025 4.095 4.120 0.000 0.000 0.248 469 V C 2.368 178.596 176.094 0.223 0.000 1.054 469 V CA 1.168 63.633 62.300 0.274 0.000 1.073 469 V CB -0.373 31.560 31.823 0.183 0.000 0.699 469 V HN 0.420 nan 8.190 nan 0.000 0.463 470 K N 0.574 121.053 120.400 0.130 0.000 2.147 470 K HA -0.090 4.230 4.320 0.000 0.000 0.205 470 K C 2.233 178.880 176.600 0.079 0.000 1.049 470 K CA 1.354 57.695 56.287 0.090 0.000 0.936 470 K CB -0.549 31.983 32.500 0.054 0.000 0.722 470 K HN 0.545 nan 8.250 nan 0.000 0.446 471 G N 1.278 110.120 108.800 0.069 0.000 2.418 471 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 471 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 471 G C 0.968 175.861 174.900 -0.012 0.000 1.158 471 G CA 0.889 45.999 45.100 0.018 0.000 0.771 471 G HN 0.413 nan 8.290 nan 0.000 0.545 472 G N -0.852 107.959 108.800 0.019 0.000 2.418 472 G HA2 0.408 4.368 3.960 0.000 0.000 0.276 472 G HA3 0.408 4.368 3.960 0.000 0.000 0.276 472 G C -0.487 174.414 174.900 0.003 0.000 1.442 472 G CA 0.181 45.208 45.100 -0.122 0.000 1.066 472 G HN 0.265 nan 8.290 nan 0.000 0.553 473 D N -3.138 117.283 120.400 0.035 0.000 2.639 473 D HA 0.477 5.117 4.640 0.000 0.000 0.271 473 D C 0.737 177.096 176.300 0.100 0.000 1.254 473 D CA 0.676 54.713 54.000 0.061 0.000 0.810 473 D CB 1.427 42.235 40.800 0.013 0.000 1.351 473 D HN 0.980 nan 8.370 nan 0.000 0.427 474 G N 1.085 109.930 108.800 0.075 0.000 2.596 474 G HA2 -0.356 3.604 3.960 0.000 0.000 0.295 474 G HA3 -0.356 3.604 3.960 0.000 0.000 0.295 474 G C 0.412 175.372 174.900 0.101 0.000 1.240 474 G CA 0.687 45.832 45.100 0.075 0.000 0.985 474 G HN 0.568 nan 8.290 nan 0.000 0.555 475 N N 0.047 118.807 118.700 0.100 0.000 2.362 475 N HA 0.272 5.012 4.740 0.000 0.000 0.211 475 N C 0.158 175.744 175.510 0.127 0.000 1.170 475 N CA 0.040 53.145 53.050 0.092 0.000 0.828 475 N CB 0.062 38.585 38.487 0.060 0.000 1.034 475 N HN 0.504 nan 8.380 nan 0.000 0.475 476 Y N 0.975 121.307 120.300 0.054 0.000 2.569 476 Y HA 0.353 4.903 4.550 0.000 0.000 0.332 476 Y C 0.827 176.793 175.900 0.110 0.000 1.120 476 Y CA 0.012 58.160 58.100 0.080 0.000 1.416 476 Y CB -0.123 38.383 38.460 0.076 0.000 1.210 476 Y HN 0.050 nan 8.280 nan 0.000 0.528 477 G N 4.300 112.836 108.800 -0.441 0.000 2.911 477 G HA2 0.310 4.270 3.960 0.000 0.000 0.299 477 G HA3 0.310 4.270 3.960 0.000 0.000 0.299 477 G C -2.401 172.325 174.900 -0.289 0.000 1.283 477 G CA -0.877 44.053 45.100 -0.283 0.000 0.805 477 G HN 0.533 nan 8.290 nan 0.000 0.548 478 Y N 1.216 121.322 120.300 -0.323 0.000 2.350 478 Y HA 0.560 5.110 4.550 0.000 0.000 0.338 478 Y C -0.339 175.378 175.900 -0.306 0.000 0.961 478 Y CA -1.341 56.473 58.100 -0.476 0.000 1.100 478 Y CB 1.761 39.889 38.460 -0.554 0.000 1.179 478 Y HN 0.428 nan 8.280 nan 0.000 0.454 479 N N 4.942 123.180 118.700 -0.770 0.000 2.415 479 N HA 0.140 4.880 4.740 0.000 0.000 0.250 479 N C 0.606 175.594 175.510 -0.869 0.000 1.127 479 N CA 0.706 53.391 53.050 -0.607 0.000 0.945 479 N CB 1.393 39.643 38.487 -0.394 0.000 1.196 479 N HN 0.955 nan 8.380 nan 0.000 0.499 480 A N 3.796 126.279 122.820 -0.562 0.000 2.024 480 A HA -0.101 4.219 4.320 0.000 0.000 0.220 480 A C 2.021 179.452 177.584 -0.255 0.000 1.164 480 A CA 1.798 53.620 52.037 -0.357 0.000 0.643 480 A CB -0.367 18.587 19.000 -0.076 0.000 0.806 480 A HN 0.717 nan 8.150 nan 0.000 0.451 481 A N -0.669 122.012 122.820 -0.232 0.000 1.898 481 A HA 0.015 4.335 4.320 0.000 0.000 0.214 481 A C 2.278 179.776 177.584 -0.144 0.000 1.183 481 A CA 2.145 54.095 52.037 -0.145 0.000 0.622 481 A CB -0.776 18.155 19.000 -0.114 0.000 0.824 481 A HN 0.743 nan 8.150 nan 0.000 0.444 482 T N -4.072 110.363 114.554 -0.198 0.000 3.023 482 T HA 0.277 4.627 4.350 0.000 0.000 0.253 482 T C 0.251 174.850 174.700 -0.170 0.000 1.038 482 T CA 0.647 62.657 62.100 -0.150 0.000 0.962 482 T CB -0.093 68.696 68.868 -0.131 0.000 1.018 482 T HN 0.529 nan 8.240 nan 0.000 0.521 483 E N 1.050 121.062 120.200 -0.314 0.000 2.553 483 E HA -0.121 4.229 4.350 0.000 0.000 0.264 483 E C -0.960 175.506 176.600 -0.223 0.000 1.068 483 E CA 0.389 56.617 56.400 -0.287 0.000 0.774 483 E CB -0.905 28.796 29.700 0.001 0.000 1.349 483 E HN 0.605 nan 8.360 nan 0.000 0.404 484 E N -0.090 119.886 120.200 -0.373 0.000 2.212 484 E HA 0.357 4.707 4.350 0.000 0.000 0.268 484 E C -0.549 175.922 176.600 -0.214 0.000 0.902 484 E CA -0.616 55.689 56.400 -0.159 0.000 0.779 484 E CB 0.981 30.631 29.700 -0.084 0.000 1.172 484 E HN 0.068 nan 8.360 nan 0.000 0.409 485 Y N 0.293 120.611 120.300 0.030 0.000 2.335 485 Y HA 0.582 5.132 4.550 0.000 0.000 0.323 485 Y C 1.236 177.143 175.900 0.010 0.000 1.224 485 Y CA 0.674 58.773 58.100 -0.002 0.000 1.241 485 Y CB 1.775 40.309 38.460 0.123 0.000 1.235 485 Y HN 0.710 nan 8.280 nan 0.000 0.492 486 G N 1.067 109.903 108.800 0.060 0.000 2.350 486 G HA2 -0.107 3.853 3.960 0.000 0.000 0.282 486 G HA3 -0.107 3.853 3.960 0.000 0.000 0.282 486 G C -1.665 173.272 174.900 0.061 0.000 1.314 486 G CA -1.272 43.932 45.100 0.174 0.000 0.915 486 G HN 0.507 nan 8.290 nan 0.000 0.499 487 N N 1.047 119.814 118.700 0.111 0.000 2.438 487 N HA 0.113 4.853 4.740 0.000 0.000 0.267 487 N C 1.728 177.242 175.510 0.007 0.000 1.222 487 N CA -0.282 52.810 53.050 0.071 0.000 0.930 487 N CB 0.747 39.279 38.487 0.076 0.000 1.083 487 N HN 0.389 nan 8.380 nan 0.000 0.476 488 M N 3.520 123.112 119.600 -0.014 0.000 2.254 488 M HA -0.086 4.394 4.480 0.000 0.000 0.265 488 M C 1.641 177.929 176.300 -0.020 0.000 1.066 488 M CA 0.759 56.037 55.300 -0.037 0.000 1.123 488 M CB -0.416 32.160 32.600 -0.040 0.000 1.388 488 M HN 0.534 nan 8.290 nan 0.000 0.425 489 I N 0.494 121.064 120.570 -0.000 0.000 2.202 489 I HA -0.256 3.914 4.170 0.000 0.000 0.242 489 I C 1.802 177.919 176.117 0.001 0.000 1.091 489 I CA 1.426 62.728 61.300 0.003 0.000 1.368 489 I CB -1.593 36.414 38.000 0.013 0.000 1.058 489 I HN 0.208 nan 8.210 nan 0.000 0.410 490 D N 0.658 121.062 120.400 0.007 0.000 2.144 490 D HA -0.162 4.478 4.640 0.000 0.000 0.199 490 D C 2.309 178.605 176.300 -0.006 0.000 0.984 490 D CA 1.227 55.231 54.000 0.006 0.000 0.834 490 D CB -0.179 40.631 40.800 0.017 0.000 0.955 490 D HN 0.302 nan 8.370 nan 0.000 0.465 491 M N -1.206 118.384 119.600 -0.017 0.000 2.492 491 M HA 0.084 4.564 4.480 0.000 0.000 0.262 491 M C 1.406 177.683 176.300 -0.038 0.000 1.090 491 M CA 1.080 56.360 55.300 -0.034 0.000 1.110 491 M CB 0.560 33.125 32.600 -0.058 0.000 1.407 491 M HN 0.251 nan 8.290 nan 0.000 0.470 492 G N 0.677 109.459 108.800 -0.030 0.000 2.352 492 G HA2 -0.178 3.782 3.960 0.000 0.000 0.204 492 G HA3 -0.178 3.782 3.960 0.000 0.000 0.204 492 G C 0.252 175.135 174.900 -0.029 0.000 1.004 492 G CA -0.585 44.499 45.100 -0.027 0.000 0.648 492 G HN 0.363 nan 8.290 nan 0.000 0.491 493 I N 3.091 123.635 120.570 -0.042 0.000 2.471 493 I HA 0.434 4.604 4.170 0.000 0.000 0.294 493 I C 0.435 176.536 176.117 -0.027 0.000 1.123 493 I CA 0.020 61.295 61.300 -0.042 0.000 1.336 493 I CB -0.081 37.880 38.000 -0.064 0.000 1.430 493 I HN 0.353 nan 8.210 nan 0.000 0.533 494 L N 4.059 125.273 121.223 -0.016 0.000 2.409 494 L HA 0.795 5.135 4.340 0.000 0.000 0.255 494 L C -1.211 175.658 176.870 -0.001 0.000 1.027 494 L CA -0.772 54.065 54.840 -0.006 0.000 0.834 494 L CB 1.775 43.833 42.059 -0.001 0.000 1.426 494 L HN 0.091 nan 8.230 nan 0.000 0.411 495 D N 0.147 120.550 120.400 0.005 0.000 2.780 495 D HA 0.498 5.138 4.640 0.000 0.000 0.242 495 D C -2.755 173.555 176.300 0.015 0.000 1.135 495 D CA -1.126 52.881 54.000 0.011 0.000 0.859 495 D CB 2.518 43.325 40.800 0.012 0.000 1.530 495 D HN 0.368 nan 8.370 nan 0.000 0.493 496 P HA 0.054 nan 4.420 nan 0.000 0.268 496 P C 0.831 178.145 177.300 0.023 0.000 1.208 496 P CA -0.037 63.076 63.100 0.022 0.000 0.777 496 P CB 0.604 32.321 31.700 0.028 0.000 0.875 497 T N 0.383 114.950 114.554 0.021 0.000 2.962 497 T HA -0.121 4.229 4.350 0.000 0.000 0.270 497 T C 1.570 176.285 174.700 0.024 0.000 1.088 497 T CA 1.085 63.197 62.100 0.021 0.000 1.127 497 T CB -0.237 68.641 68.868 0.017 0.000 0.883 497 T HN 0.477 nan 8.240 nan 0.000 0.493 498 K N 1.208 121.625 120.400 0.029 0.000 2.031 498 K HA -0.072 4.248 4.320 0.000 0.000 0.205 498 K C 2.450 179.079 176.600 0.048 0.000 1.049 498 K CA 1.333 57.642 56.287 0.037 0.000 0.939 498 K CB -0.269 32.256 32.500 0.041 0.000 0.717 498 K HN 0.314 nan 8.250 nan 0.000 0.438 499 V N -0.820 119.123 119.914 0.047 0.000 2.515 499 V HA -0.157 3.963 4.120 0.000 0.000 0.250 499 V C 1.689 177.812 176.094 0.048 0.000 1.058 499 V CA 2.238 64.569 62.300 0.051 0.000 1.064 499 V CB -0.903 30.944 31.823 0.040 0.000 0.675 499 V HN 0.257 nan 8.190 nan 0.000 0.461 500 T N 0.260 114.836 114.554 0.037 0.000 2.904 500 T HA -0.056 4.294 4.350 0.000 0.000 0.267 500 T C 1.960 176.680 174.700 0.033 0.000 1.059 500 T CA 1.648 63.768 62.100 0.033 0.000 1.137 500 T CB -0.294 68.589 68.868 0.025 0.000 0.879 500 T HN 0.625 nan 8.240 nan 0.000 0.467 501 R N 1.097 121.615 120.500 0.031 0.000 2.073 501 R HA -0.011 4.329 4.340 0.000 0.000 0.229 501 R C 2.406 178.721 176.300 0.025 0.000 1.120 501 R CA 1.374 57.485 56.100 0.019 0.000 0.967 501 R CB -0.275 30.031 30.300 0.009 0.000 0.862 501 R HN 0.219 nan 8.270 nan 0.000 0.436 502 S N 0.954 116.691 115.700 0.062 0.000 2.348 502 S HA -0.108 4.362 4.470 0.000 0.000 0.221 502 S C 2.093 176.821 174.600 0.213 0.000 1.033 502 S CA 1.209 59.490 58.200 0.135 0.000 1.010 502 S CB -0.348 62.975 63.200 0.205 0.000 0.891 502 S HN 0.560 nan 8.310 nan 0.000 0.442 503 A N 1.189 124.101 122.820 0.153 0.000 1.948 503 A HA -0.126 4.194 4.320 0.000 0.000 0.220 503 A C 2.158 179.811 177.584 0.114 0.000 1.177 503 A CA 1.637 53.754 52.037 0.133 0.000 0.636 503 A CB -0.698 18.345 19.000 0.072 0.000 0.815 503 A HN 0.419 nan 8.150 nan 0.000 0.449 504 L N -0.701 120.564 121.223 0.071 0.000 2.072 504 L HA -0.117 4.223 4.340 0.000 0.000 0.205 504 L C 2.506 179.390 176.870 0.023 0.000 1.079 504 L CA 2.084 56.949 54.840 0.041 0.000 0.752 504 L CB -0.539 41.533 42.059 0.022 0.000 0.906 504 L HN 0.480 nan 8.230 nan 0.000 0.436 505 Q N -1.642 118.148 119.800 -0.016 0.000 2.050 505 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 505 Q C 2.171 178.117 176.000 -0.090 0.000 0.980 505 Q CA 2.140 57.884 55.803 -0.098 0.000 0.840 505 Q CB -0.330 28.279 28.738 -0.215 0.000 0.898 505 Q HN 0.501 nan 8.270 nan 0.000 0.424 506 Y N 0.312 120.615 120.300 0.006 0.000 2.145 506 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 506 Y C 2.411 178.314 175.900 0.005 0.000 1.145 506 Y CA 1.048 59.151 58.100 0.005 0.000 1.148 506 Y CB -0.784 37.678 38.460 0.004 0.000 0.981 506 Y HN 0.147 nan 8.280 nan 0.000 0.507 507 A N 0.317 123.232 122.820 0.158 0.000 1.859 507 A HA -0.273 4.047 4.320 0.000 0.000 0.217 507 A C 2.501 180.121 177.584 0.060 0.000 1.198 507 A CA 2.574 54.664 52.037 0.089 0.000 0.629 507 A CB -1.475 17.564 19.000 0.064 0.000 0.830 507 A HN 0.435 nan 8.150 nan 0.000 0.446 508 A N -1.147 121.698 122.820 0.041 0.000 1.940 508 A HA -0.144 4.176 4.320 0.000 0.000 0.219 508 A C 2.480 180.079 177.584 0.026 0.000 1.176 508 A CA 2.384 54.435 52.037 0.023 0.000 0.631 508 A CB -1.054 17.949 19.000 0.006 0.000 0.814 508 A HN 0.588 nan 8.150 nan 0.000 0.446 509 S N -1.139 114.581 115.700 0.033 0.000 2.351 509 S HA -0.149 4.321 4.470 0.000 0.000 0.220 509 S C 1.981 176.612 174.600 0.052 0.000 1.035 509 S CA 1.772 59.994 58.200 0.036 0.000 1.031 509 S CB -0.557 62.676 63.200 0.055 0.000 0.928 509 S HN 0.496 nan 8.310 nan 0.000 0.433 510 V N 1.644 121.601 119.914 0.072 0.000 2.323 510 V HA 0.007 4.127 4.120 0.000 0.000 0.244 510 V C 2.606 178.725 176.094 0.040 0.000 1.041 510 V CA 1.998 64.333 62.300 0.057 0.000 1.025 510 V CB -1.099 30.760 31.823 0.060 0.000 0.656 510 V HN 0.572 nan 8.190 nan 0.000 0.451 511 A N 0.135 122.978 122.820 0.038 0.000 1.917 511 A HA -0.150 4.170 4.320 0.000 0.000 0.219 511 A C 2.361 179.960 177.584 0.024 0.000 1.182 511 A CA 2.232 54.286 52.037 0.029 0.000 0.633 511 A CB -1.526 17.490 19.000 0.026 0.000 0.819 511 A HN 0.690 nan 8.150 nan 0.000 0.448 512 G N -0.463 108.351 108.800 0.024 0.000 2.422 512 G HA2 -0.126 3.834 3.960 0.000 0.000 0.218 512 G HA3 -0.126 3.834 3.960 0.000 0.000 0.218 512 G C 1.562 176.474 174.900 0.020 0.000 1.146 512 G CA 1.048 46.159 45.100 0.019 0.000 0.769 512 G HN 0.446 nan 8.290 nan 0.000 0.547 513 L N -0.352 120.886 121.223 0.024 0.000 1.988 513 L HA -0.034 4.306 4.340 0.000 0.000 0.207 513 L C 3.096 179.981 176.870 0.025 0.000 1.071 513 L CA 1.155 56.010 54.840 0.025 0.000 0.744 513 L CB -0.407 41.669 42.059 0.029 0.000 0.893 513 L HN 0.178 nan 8.230 nan 0.000 0.433 514 M N -0.357 119.258 119.600 0.026 0.000 2.088 514 M HA -0.301 4.179 4.480 0.000 0.000 0.256 514 M C 2.377 178.691 176.300 0.023 0.000 1.071 514 M CA 2.057 57.373 55.300 0.026 0.000 1.097 514 M CB -0.553 32.062 32.600 0.025 0.000 1.315 514 M HN 0.183 nan 8.290 nan 0.000 0.406 515 I N 0.019 120.602 120.570 0.021 0.000 2.113 515 I HA -0.343 3.827 4.170 0.000 0.000 0.242 515 I C 2.068 178.197 176.117 0.020 0.000 1.057 515 I CA 2.066 63.378 61.300 0.019 0.000 1.314 515 I CB -0.786 37.224 38.000 0.016 0.000 1.022 515 I HN 0.437 nan 8.210 nan 0.000 0.408 516 T N -1.953 112.613 114.554 0.021 0.000 3.400 516 T HA 0.035 4.385 4.350 0.000 0.000 0.254 516 T C 0.533 175.249 174.700 0.028 0.000 1.153 516 T CA 0.004 62.118 62.100 0.023 0.000 1.012 516 T CB -1.116 67.764 68.868 0.021 0.000 0.994 516 T HN 0.167 nan 8.240 nan 0.000 0.555 517 T N 1.825 116.396 114.554 0.029 0.000 2.875 517 T HA 0.400 4.750 4.350 0.000 0.000 0.284 517 T C 0.496 175.221 174.700 0.042 0.000 0.995 517 T CA -0.781 61.340 62.100 0.034 0.000 1.060 517 T CB 1.902 70.789 68.868 0.031 0.000 0.967 517 T HN 0.072 nan 8.240 nan 0.000 0.476 518 E N -0.065 120.169 120.200 0.057 0.000 2.536 518 E HA 0.187 4.537 4.350 0.000 0.000 0.220 518 E C -0.173 176.494 176.600 0.112 0.000 0.876 518 E CA 0.071 56.525 56.400 0.091 0.000 1.190 518 E CB 1.000 30.765 29.700 0.108 0.000 1.191 518 E HN 0.563 nan 8.360 nan 0.000 0.557 519 C N 1.182 120.513 119.300 0.052 0.000 2.608 519 C HA 0.678 5.138 4.460 0.000 0.000 0.325 519 C C -1.131 173.822 174.990 -0.062 0.000 1.147 519 C CA -0.488 58.494 59.018 -0.060 0.000 1.359 519 C CB 0.261 27.979 27.740 -0.037 0.000 1.912 519 C HN 0.142 nan 8.230 nan 0.000 0.466 520 M N 5.028 124.576 119.600 -0.087 0.000 2.465 520 M HA 0.684 5.164 4.480 0.000 0.000 0.316 520 M C -1.009 175.324 176.300 0.054 0.000 1.121 520 M CA -0.603 54.731 55.300 0.056 0.000 0.934 520 M CB 2.166 34.933 32.600 0.278 0.000 1.692 520 M HN 0.389 nan 8.290 nan 0.000 0.444 521 V N 0.645 120.552 119.914 -0.012 0.000 2.656 521 V HA 0.863 4.983 4.120 0.000 0.000 0.307 521 V C -0.358 175.640 176.094 -0.161 0.000 1.051 521 V CA -0.485 61.776 62.300 -0.065 0.000 0.893 521 V CB 2.011 33.800 31.823 -0.055 0.000 0.999 521 V HN 0.966 nan 8.190 nan 0.000 0.426 522 T N 1.049 115.471 114.554 -0.221 0.000 2.718 522 T HA 0.322 4.672 4.350 0.000 0.000 0.306 522 T C -1.986 172.601 174.700 -0.187 0.000 1.485 522 T CA -0.540 61.398 62.100 -0.270 0.000 0.997 522 T CB 2.030 70.595 68.868 -0.504 0.000 1.504 522 T HN 0.667 nan 8.240 nan 0.000 0.497 523 D N 1.794 122.100 120.400 -0.156 0.000 2.302 523 D HA 0.388 5.028 4.640 0.000 0.000 0.248 523 D C 0.056 176.303 176.300 -0.089 0.000 1.094 523 D CA -0.155 53.786 54.000 -0.098 0.000 0.897 523 D CB 0.937 41.691 40.800 -0.076 0.000 1.200 523 D HN 0.317 nan 8.370 nan 0.000 0.429 524 L N 3.997 125.191 121.223 -0.050 0.000 2.525 524 L HA 0.090 4.430 4.340 0.000 0.000 0.278 524 L C -1.457 175.396 176.870 -0.029 0.000 1.218 524 L CA -0.421 54.403 54.840 -0.028 0.000 0.878 524 L CB -0.623 41.430 42.059 -0.009 0.000 1.127 524 L HN 0.316 nan 8.230 nan 0.000 0.492 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 525 P CB 0.000 31.696 31.700 -0.007 0.000 0.726