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 1gr5_1_C DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND AGVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTVAVEEL KALSXXCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE XXQFDRGYLS 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 LXXGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEXXV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 A N 1.111 123.932 122.820 0.000 0.000 2.540 3 A HA 0.507 4.827 4.320 -0.000 0.000 0.239 3 A C 0.287 177.873 177.584 0.004 0.000 1.061 3 A CA 0.442 52.483 52.037 0.007 0.000 0.758 3 A CB -0.164 18.844 19.000 0.012 0.000 0.991 3 A HN 0.610 nan 8.150 nan 0.000 0.502 4 K N 1.282 121.690 120.400 0.013 0.000 2.211 4 K HA 0.493 4.813 4.320 -0.000 0.000 0.237 4 K C -1.087 175.540 176.600 0.045 0.000 1.002 4 K CA -0.698 55.596 56.287 0.010 0.000 0.885 4 K CB 1.298 33.803 32.500 0.008 0.000 1.136 4 K HN 0.722 nan 8.250 nan 0.000 0.448 5 D N 0.727 121.167 120.400 0.067 0.000 2.505 5 D HA 0.386 5.026 4.640 -0.000 0.000 0.249 5 D C -1.380 175.076 176.300 0.260 0.000 1.082 5 D CA -0.586 53.522 54.000 0.180 0.000 0.839 5 D CB 1.524 42.481 40.800 0.261 0.000 1.317 5 D HN 0.069 nan 8.370 nan 0.000 0.497 6 V N 3.792 123.814 119.914 0.180 0.000 2.540 6 V HA 0.515 4.635 4.120 -0.000 0.000 0.302 6 V C -0.060 175.988 176.094 -0.076 0.000 1.035 6 V CA -0.781 61.544 62.300 0.042 0.000 0.873 6 V CB 1.999 33.807 31.823 -0.025 0.000 0.992 6 V HN 0.390 nan 8.190 nan 0.000 0.428 7 K N 3.462 123.692 120.400 -0.283 0.000 2.427 7 K HA 0.720 5.040 4.320 -0.000 0.000 0.252 7 K C -1.672 174.684 176.600 -0.408 0.000 0.931 7 K CA -0.443 55.653 56.287 -0.319 0.000 0.793 7 K CB 2.407 34.554 32.500 -0.587 0.000 1.211 7 K HN 0.458 nan 8.250 nan 0.000 0.426 8 F N 0.209 120.116 119.950 -0.072 0.000 2.556 8 F HA 0.428 4.955 4.527 -0.000 0.000 0.327 8 F C 1.436 177.209 175.800 -0.045 0.000 1.059 8 F CA 0.123 58.100 58.000 -0.039 0.000 0.953 8 F CB 1.493 40.480 39.000 -0.023 0.000 1.227 8 F HN 0.813 nan 8.300 nan 0.000 0.478 9 G N 1.744 110.648 108.800 0.172 0.000 2.698 9 G HA2 -0.482 3.478 3.960 -0.000 0.000 0.346 9 G HA3 -0.482 3.478 3.960 -0.000 0.000 0.346 9 G C 1.412 176.332 174.900 0.033 0.000 1.287 9 G CA 1.038 46.190 45.100 0.086 0.000 0.990 9 G HN 0.826 nan 8.290 nan 0.000 0.545 10 N N 1.047 119.762 118.700 0.024 0.000 2.094 10 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 10 N C 1.843 177.341 175.510 -0.020 0.000 1.023 10 N CA 2.406 55.458 53.050 0.002 0.000 0.857 10 N CB -0.347 38.141 38.487 0.003 0.000 1.013 10 N HN 0.597 nan 8.380 nan 0.000 0.426 11 D N 0.155 120.538 120.400 -0.027 0.000 2.149 11 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 11 D C 1.846 178.061 176.300 -0.142 0.000 0.990 11 D CA 1.438 55.391 54.000 -0.079 0.000 0.839 11 D CB -0.169 40.584 40.800 -0.079 0.000 0.948 11 D HN 0.436 nan 8.370 nan 0.000 0.460 12 A N 0.233 122.978 122.820 -0.124 0.000 1.975 12 A HA 0.181 4.501 4.320 -0.000 0.000 0.215 12 A C 2.301 179.850 177.584 -0.059 0.000 1.170 12 A CA 1.363 53.316 52.037 -0.141 0.000 0.656 12 A CB -0.816 18.118 19.000 -0.110 0.000 0.821 12 A HN 0.286 nan 8.150 nan 0.000 0.449 13 G N 0.203 108.983 108.800 -0.033 0.000 2.402 13 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 13 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 13 G C 1.607 176.500 174.900 -0.011 0.000 1.162 13 G CA 1.795 46.888 45.100 -0.011 0.000 0.777 13 G HN 0.870 nan 8.290 nan 0.000 0.539 14 V N -1.112 118.788 119.914 -0.023 0.000 2.358 14 V HA -0.032 4.088 4.120 -0.000 0.000 0.246 14 V C 2.520 178.608 176.094 -0.010 0.000 1.047 14 V CA 1.934 64.224 62.300 -0.017 0.000 1.035 14 V CB -0.554 31.254 31.823 -0.024 0.000 0.658 14 V HN 0.048 nan 8.190 nan 0.000 0.452 15 K N 0.080 120.466 120.400 -0.023 0.000 2.097 15 K HA 0.027 4.347 4.320 -0.000 0.000 0.206 15 K C 2.181 178.809 176.600 0.047 0.000 1.049 15 K CA 1.957 58.253 56.287 0.015 0.000 0.933 15 K CB -0.553 31.952 32.500 0.008 0.000 0.717 15 K HN 0.554 nan 8.250 nan 0.000 0.442 16 M N -0.077 119.545 119.600 0.036 0.000 2.156 16 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 16 M C 2.131 178.447 176.300 0.027 0.000 1.067 16 M CA 0.967 56.291 55.300 0.039 0.000 1.131 16 M CB -0.286 32.334 32.600 0.032 0.000 1.368 16 M HN 0.000 nan 8.290 nan 0.000 0.416 17 L N 0.653 121.886 121.223 0.018 0.000 2.046 17 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 17 L C 2.391 179.270 176.870 0.015 0.000 1.077 17 L CA 1.902 56.750 54.840 0.014 0.000 0.747 17 L CB -0.513 41.551 42.059 0.009 0.000 0.896 17 L HN 0.162 nan 8.230 nan 0.000 0.432 18 R N -0.951 119.559 120.500 0.017 0.000 2.081 18 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 18 R C 2.232 178.544 176.300 0.020 0.000 1.131 18 R CA 1.157 57.268 56.100 0.017 0.000 0.960 18 R CB -1.047 29.265 30.300 0.020 0.000 0.856 18 R HN 0.539 nan 8.270 nan 0.000 0.436 19 G N 1.027 109.843 108.800 0.027 0.000 2.418 19 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 19 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 19 G C 1.561 176.471 174.900 0.018 0.000 1.158 19 G CA 1.168 46.283 45.100 0.025 0.000 0.771 19 G HN 0.316 nan 8.290 nan 0.000 0.545 20 V N -0.589 119.336 119.914 0.017 0.000 2.515 20 V HA -0.087 4.033 4.120 -0.000 0.000 0.250 20 V C 2.265 178.365 176.094 0.011 0.000 1.058 20 V CA 2.068 64.376 62.300 0.014 0.000 1.064 20 V CB -0.595 31.237 31.823 0.015 0.000 0.675 20 V HN 0.164 nan 8.190 nan 0.000 0.461 21 N N 1.031 119.738 118.700 0.012 0.000 2.188 21 N HA -0.059 4.681 4.740 -0.000 0.000 0.184 21 N C 1.791 177.306 175.510 0.008 0.000 1.018 21 N CA 1.697 54.753 53.050 0.010 0.000 0.858 21 N CB -0.571 37.922 38.487 0.009 0.000 0.989 21 N HN 0.490 nan 8.380 nan 0.000 0.426 22 V N 1.419 121.339 119.914 0.009 0.000 2.343 22 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 22 V C 2.335 178.432 176.094 0.005 0.000 1.051 22 V CA 1.136 63.440 62.300 0.008 0.000 1.036 22 V CB -0.524 31.305 31.823 0.009 0.000 0.654 22 V HN 0.235 nan 8.190 nan 0.000 0.451 23 L N 0.294 121.520 121.223 0.005 0.000 2.023 23 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 23 L C 2.514 179.386 176.870 0.003 0.000 1.073 23 L CA 1.968 56.810 54.840 0.003 0.000 0.745 23 L CB -0.605 41.455 42.059 0.002 0.000 0.900 23 L HN 0.220 nan 8.230 nan 0.000 0.435 24 A N -0.294 122.529 122.820 0.005 0.000 1.883 24 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 24 A C 1.906 179.493 177.584 0.005 0.000 1.186 24 A CA 2.087 54.127 52.037 0.006 0.000 0.624 24 A CB -0.926 18.079 19.000 0.008 0.000 0.822 24 A HN 0.560 nan 8.150 nan 0.000 0.444 25 D N -0.000 120.403 120.400 0.005 0.000 2.117 25 D HA -0.044 4.596 4.640 -0.000 0.000 0.197 25 D C 2.203 178.505 176.300 0.003 0.000 0.987 25 D CA 1.585 55.587 54.000 0.004 0.000 0.829 25 D CB -0.431 40.372 40.800 0.004 0.000 0.961 25 D HN 0.430 nan 8.370 nan 0.000 0.460 26 A N 0.274 123.095 122.820 0.002 0.000 1.930 26 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 26 A C 2.445 180.029 177.584 0.000 0.000 1.175 26 A CA 1.137 53.175 52.037 0.001 0.000 0.627 26 A CB -0.539 18.461 19.000 0.000 0.000 0.815 26 A HN 0.157 nan 8.150 nan 0.000 0.443 27 V N 1.193 121.107 119.914 0.000 0.000 2.346 27 V HA -0.227 3.893 4.120 -0.000 0.000 0.244 27 V C 2.483 178.578 176.094 0.002 0.000 1.037 27 V CA 2.105 64.405 62.300 0.000 0.000 1.029 27 V CB -0.707 31.116 31.823 -0.000 0.000 0.663 27 V HN 0.839 nan 8.190 nan 0.000 0.454 28 K N 1.708 122.110 120.400 0.003 0.000 2.360 28 K HA -0.119 4.201 4.320 -0.000 0.000 0.201 28 K C 1.791 178.394 176.600 0.004 0.000 1.046 28 K CA 1.752 58.042 56.287 0.004 0.000 0.945 28 K CB -0.724 31.780 32.500 0.006 0.000 0.750 28 K HN 0.499 nan 8.250 nan 0.000 0.464 29 V N -0.166 119.750 119.914 0.002 0.000 3.078 29 V HA -0.101 4.019 4.120 -0.000 0.000 0.265 29 V C 1.842 177.937 176.094 0.001 0.000 1.122 29 V CA 1.572 63.873 62.300 0.002 0.000 1.141 29 V CB -1.031 30.792 31.823 0.001 0.000 0.735 29 V HN 0.526 nan 8.190 nan 0.000 0.498 30 T N -1.990 112.564 114.554 0.001 0.000 3.206 30 T HA 0.400 4.750 4.350 -0.000 0.000 0.253 30 T C 0.138 174.839 174.700 0.001 0.000 1.042 30 T CA -0.280 61.820 62.100 -0.000 0.000 0.931 30 T CB -0.082 68.785 68.868 -0.002 0.000 1.029 30 T HN 0.338 nan 8.240 nan 0.000 0.564 31 L N 2.380 123.605 121.223 0.003 0.000 2.305 31 L HA 0.671 5.011 4.340 -0.000 0.000 0.281 31 L C 0.676 177.549 176.870 0.006 0.000 1.085 31 L CA 1.298 56.141 54.840 0.005 0.000 0.813 31 L CB -0.003 42.060 42.059 0.008 0.000 1.157 31 L HN 0.645 nan 8.230 nan 0.000 0.436 32 G N 4.745 113.547 108.800 0.004 0.000 2.757 32 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.638 32 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.638 32 G C -1.958 172.938 174.900 -0.005 0.000 1.344 32 G CA -0.268 44.832 45.100 0.001 0.000 0.855 32 G HN 0.608 nan 8.290 nan 0.000 0.537 33 P HA 0.033 nan 4.420 nan 0.000 0.223 33 P C 0.806 178.096 177.300 -0.016 0.000 1.151 33 P CA 1.135 64.223 63.100 -0.020 0.000 0.787 33 P CB 0.140 31.820 31.700 -0.034 0.000 0.788 34 K N 0.487 120.882 120.400 -0.009 0.000 2.681 34 K HA 0.275 4.595 4.320 -0.000 0.000 0.211 34 K C 0.913 177.513 176.600 -0.000 0.000 1.075 34 K CA -0.259 56.026 56.287 -0.004 0.000 1.141 34 K CB 0.260 32.762 32.500 0.003 0.000 0.896 34 K HN 0.042 nan 8.250 nan 0.000 0.470 35 G N 1.580 110.378 108.800 -0.002 0.000 2.398 35 G HA2 0.074 4.034 3.960 -0.000 0.000 0.246 35 G HA3 0.074 4.034 3.960 -0.000 0.000 0.246 35 G C 0.205 175.103 174.900 -0.002 0.000 1.289 35 G CA -0.371 44.729 45.100 -0.001 0.000 0.869 35 G HN 0.072 nan 8.290 nan 0.000 0.543 36 R N 1.519 122.018 120.500 -0.001 0.000 2.577 36 R HA 0.166 4.506 4.340 -0.000 0.000 0.269 36 R C 0.110 176.408 176.300 -0.003 0.000 1.084 36 R CA -0.552 55.547 56.100 -0.002 0.000 1.163 36 R CB 0.404 30.704 30.300 -0.001 0.000 1.100 36 R HN 0.623 nan 8.270 nan 0.000 0.547 37 N N -0.903 117.794 118.700 -0.004 0.000 2.493 37 N HA 0.322 5.062 4.740 -0.000 0.000 0.275 37 N C -0.989 174.518 175.510 -0.005 0.000 1.186 37 N CA -0.358 52.688 53.050 -0.005 0.000 0.978 37 N CB 1.163 39.646 38.487 -0.007 0.000 1.184 37 N HN 0.105 nan 8.380 nan 0.000 0.487 38 V N 1.503 121.414 119.914 -0.006 0.000 2.577 38 V HA 0.291 4.411 4.120 -0.000 0.000 0.303 38 V C -0.646 175.444 176.094 -0.006 0.000 1.042 38 V CA -0.828 61.468 62.300 -0.005 0.000 0.872 38 V CB 1.865 33.685 31.823 -0.005 0.000 0.998 38 V HN 0.328 nan 8.190 nan 0.000 0.423 39 V N 6.427 126.337 119.914 -0.006 0.000 2.406 39 V HA 0.417 4.537 4.120 -0.000 0.000 0.272 39 V C -0.101 175.989 176.094 -0.007 0.000 1.043 39 V CA -0.335 61.961 62.300 -0.008 0.000 0.915 39 V CB 1.207 33.025 31.823 -0.009 0.000 0.988 39 V HN 0.620 nan 8.190 nan 0.000 0.466 40 L N 3.877 125.096 121.223 -0.007 0.000 2.277 40 L HA 0.433 4.773 4.340 -0.000 0.000 0.284 40 L C 0.003 176.870 176.870 -0.005 0.000 1.028 40 L CA -0.622 54.214 54.840 -0.005 0.000 0.835 40 L CB 1.251 43.306 42.059 -0.005 0.000 1.215 40 L HN 0.538 nan 8.230 nan 0.000 0.425 41 D N 4.165 124.563 120.400 -0.003 0.000 2.451 41 D HA -0.016 4.624 4.640 -0.000 0.000 0.254 41 D C 0.009 176.312 176.300 0.005 0.000 1.204 41 D CA 0.364 54.363 54.000 -0.001 0.000 0.896 41 D CB 0.710 41.511 40.800 0.002 0.000 1.136 41 D HN 0.155 nan 8.370 nan 0.000 0.499 42 K N 2.439 122.841 120.400 0.003 0.000 2.270 42 K HA 0.107 4.427 4.320 -0.000 0.000 0.276 42 K C 1.177 177.803 176.600 0.042 0.000 1.023 42 K CA -0.197 56.100 56.287 0.017 0.000 0.955 42 K CB 1.269 33.770 32.500 0.002 0.000 0.975 42 K HN 0.394 nan 8.250 nan 0.000 0.471 43 S N 1.521 117.262 115.700 0.069 0.000 2.383 43 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 43 S C 0.332 175.049 174.600 0.194 0.000 1.030 43 S CA 1.063 59.323 58.200 0.099 0.000 1.002 43 S CB -0.115 63.136 63.200 0.085 0.000 0.829 43 S HN 0.547 nan 8.310 nan 0.000 0.467 44 F N 0.362 120.308 119.950 -0.005 0.000 2.573 44 F HA 0.578 5.105 4.527 -0.000 0.000 0.316 44 F C 0.261 176.058 175.800 -0.005 0.000 1.148 44 F CA 0.273 58.270 58.000 -0.005 0.000 0.940 44 F CB 0.953 39.950 39.000 -0.005 0.000 1.214 44 F HN 0.304 nan 8.300 nan 0.000 0.448 45 G N 2.809 111.256 108.800 -0.588 0.000 2.512 45 G HA2 0.380 4.340 3.960 -0.000 0.000 0.210 45 G HA3 0.380 4.340 3.960 -0.000 0.000 0.210 45 G C -1.032 173.734 174.900 -0.222 0.000 1.295 45 G CA -0.375 44.427 45.100 -0.497 0.000 0.934 45 G HN 1.525 nan 8.290 nan 0.000 0.554 46 A N 0.966 123.687 122.820 -0.165 0.000 2.388 46 A HA 0.727 5.047 4.320 -0.000 0.000 0.257 46 A C -1.490 176.055 177.584 -0.065 0.000 1.095 46 A CA -0.241 51.738 52.037 -0.097 0.000 0.791 46 A CB -0.158 18.793 19.000 -0.080 0.000 1.029 46 A HN 0.654 nan 8.150 nan 0.000 0.489 47 P HA 0.187 nan 4.420 nan 0.000 0.269 47 P C -0.117 177.168 177.300 -0.024 0.000 1.215 47 P CA 0.152 63.235 63.100 -0.028 0.000 0.780 47 P CB 0.407 32.094 31.700 -0.022 0.000 0.898 48 T N 2.876 117.420 114.554 -0.017 0.000 2.869 48 T HA 0.339 4.689 4.350 -0.000 0.000 0.295 48 T C 0.224 174.916 174.700 -0.013 0.000 0.987 48 T CA -0.030 62.061 62.100 -0.014 0.000 1.109 48 T CB 0.046 68.907 68.868 -0.010 0.000 0.932 48 T HN 0.132 nan 8.240 nan 0.000 0.518 49 I N 4.510 125.072 120.570 -0.013 0.000 2.362 49 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 49 I C 0.560 176.671 176.117 -0.010 0.000 0.994 49 I CA -0.638 60.655 61.300 -0.012 0.000 1.158 49 I CB 0.872 38.864 38.000 -0.013 0.000 1.315 49 I HN 0.734 nan 8.210 nan 0.000 0.451 50 T N 2.284 116.833 114.554 -0.009 0.000 2.896 50 T HA 0.562 4.912 4.350 -0.000 0.000 0.297 50 T C 0.073 174.769 174.700 -0.007 0.000 1.108 50 T CA -0.838 61.258 62.100 -0.008 0.000 1.004 50 T CB 2.816 71.679 68.868 -0.008 0.000 1.159 50 T HN 0.548 nan 8.240 nan 0.000 0.499 51 K N -0.352 120.044 120.400 -0.007 0.000 2.483 51 K HA 0.229 4.549 4.320 -0.000 0.000 0.206 51 K C -0.561 176.036 176.600 -0.005 0.000 1.086 51 K CA -0.365 55.919 56.287 -0.006 0.000 1.052 51 K CB 0.615 33.112 32.500 -0.006 0.000 0.904 51 K HN 0.557 nan 8.250 nan 0.000 0.557 52 D N 0.299 120.696 120.400 -0.006 0.000 2.313 52 D HA 0.134 4.774 4.640 -0.000 0.000 0.239 52 D C 1.123 177.420 176.300 -0.006 0.000 1.142 52 D CA -0.149 53.847 54.000 -0.006 0.000 0.847 52 D CB 1.451 42.247 40.800 -0.007 0.000 1.082 52 D HN 0.173 nan 8.370 nan 0.000 0.480 53 G N 2.574 111.371 108.800 -0.005 0.000 2.440 53 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 53 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 53 G C 1.544 176.439 174.900 -0.008 0.000 1.154 53 G CA 0.938 46.035 45.100 -0.005 0.000 0.767 53 G HN 0.486 nan 8.290 nan 0.000 0.552 54 V N 1.330 121.238 119.914 -0.010 0.000 2.287 54 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 54 V C 3.075 179.160 176.094 -0.015 0.000 1.053 54 V CA 2.293 64.584 62.300 -0.015 0.000 1.027 54 V CB -0.905 30.908 31.823 -0.017 0.000 0.646 54 V HN 0.365 nan 8.190 nan 0.000 0.447 55 S N -0.024 115.669 115.700 -0.012 0.000 2.383 55 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 55 S C 1.987 176.580 174.600 -0.011 0.000 1.030 55 S CA 1.539 59.733 58.200 -0.012 0.000 1.002 55 S CB -0.275 62.919 63.200 -0.010 0.000 0.829 55 S HN 0.420 nan 8.310 nan 0.000 0.467 56 V N 1.943 121.852 119.914 -0.009 0.000 2.323 56 V HA -0.133 3.987 4.120 -0.000 0.000 0.244 56 V C 2.698 178.787 176.094 -0.009 0.000 1.041 56 V CA 1.561 63.856 62.300 -0.008 0.000 1.025 56 V CB -1.295 30.524 31.823 -0.006 0.000 0.656 56 V HN 0.531 nan 8.190 nan 0.000 0.451 57 A N 0.254 123.068 122.820 -0.010 0.000 1.908 57 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 57 A C 2.340 179.915 177.584 -0.015 0.000 1.181 57 A CA 2.031 54.061 52.037 -0.012 0.000 0.627 57 A CB -0.566 18.425 19.000 -0.015 0.000 0.818 57 A HN 0.534 nan 8.150 nan 0.000 0.445 58 R N -0.433 120.057 120.500 -0.016 0.000 2.159 58 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 58 R C 1.509 177.800 176.300 -0.015 0.000 1.131 58 R CA 1.302 57.391 56.100 -0.018 0.000 0.982 58 R CB -0.178 30.111 30.300 -0.019 0.000 0.868 58 R HN 0.513 nan 8.270 nan 0.000 0.453 59 E N 0.306 120.499 120.200 -0.012 0.000 2.435 59 E HA 0.011 4.361 4.350 -0.000 0.000 0.195 59 E C 0.396 176.991 176.600 -0.008 0.000 1.029 59 E CA 0.248 56.643 56.400 -0.009 0.000 0.865 59 E CB 0.248 29.944 29.700 -0.007 0.000 0.833 59 E HN 0.176 nan 8.360 nan 0.000 0.510 60 I N 2.203 122.768 120.570 -0.009 0.000 2.505 60 I HA 0.105 4.275 4.170 -0.000 0.000 0.287 60 I C 0.350 176.462 176.117 -0.009 0.000 1.104 60 I CA 0.361 61.657 61.300 -0.007 0.000 1.387 60 I CB -0.140 37.856 38.000 -0.006 0.000 1.404 60 I HN -0.027 nan 8.210 nan 0.000 0.528 61 E N 6.132 126.328 120.200 -0.007 0.000 2.343 61 E HA 0.461 4.811 4.350 -0.000 0.000 0.286 61 E C -1.831 174.765 176.600 -0.006 0.000 0.915 61 E CA -0.649 55.745 56.400 -0.010 0.000 0.784 61 E CB 1.700 31.393 29.700 -0.013 0.000 1.251 61 E HN 0.276 nan 8.360 nan 0.000 0.407 62 L N 3.099 124.319 121.223 -0.005 0.000 2.352 62 L HA 0.374 4.714 4.340 -0.000 0.000 0.269 62 L C 1.512 178.380 176.870 -0.003 0.000 1.034 62 L CA -0.038 54.802 54.840 0.000 0.000 0.806 62 L CB 1.147 43.212 42.059 0.009 0.000 1.244 62 L HN 0.740 nan 8.230 nan 0.000 0.447 63 E N -0.016 120.185 120.200 0.003 0.000 2.051 63 E HA -0.141 4.209 4.350 -0.000 0.000 0.189 63 E C 0.258 176.861 176.600 0.004 0.000 0.979 63 E CA 0.391 56.792 56.400 0.001 0.000 0.803 63 E CB 0.186 29.890 29.700 0.007 0.000 0.761 63 E HN 0.694 nan 8.360 nan 0.000 0.451 64 D N 0.884 121.298 120.400 0.023 0.000 2.363 64 D HA -0.068 4.572 4.640 -0.000 0.000 0.263 64 D C 0.715 177.029 176.300 0.023 0.000 1.258 64 D CA 0.035 54.065 54.000 0.049 0.000 0.907 64 D CB 0.823 41.672 40.800 0.082 0.000 1.107 64 D HN 0.029 nan 8.370 nan 0.000 0.495 65 K N 3.491 123.867 120.400 -0.040 0.000 2.059 65 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 65 K C 1.884 178.354 176.600 -0.215 0.000 1.050 65 K CA 1.394 57.572 56.287 -0.182 0.000 0.927 65 K CB -0.379 31.914 32.500 -0.346 0.000 0.714 65 K HN 0.518 nan 8.250 nan 0.000 0.447 66 F N 1.443 121.382 119.950 -0.018 0.000 2.163 66 F HA -0.078 4.449 4.527 -0.000 0.000 0.297 66 F C 2.422 178.211 175.800 -0.017 0.000 1.094 66 F CA 1.073 59.060 58.000 -0.022 0.000 1.290 66 F CB -0.393 38.593 39.000 -0.024 0.000 1.017 66 F HN 0.130 nan 8.300 nan 0.000 0.483 67 E N -0.054 120.249 120.200 0.171 0.000 2.110 67 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 67 E C 1.810 178.439 176.600 0.048 0.000 0.988 67 E CA 1.261 57.715 56.400 0.091 0.000 0.804 67 E CB -0.347 29.394 29.700 0.068 0.000 0.745 67 E HN 0.281 nan 8.360 nan 0.000 0.458 68 N N 0.707 119.421 118.700 0.024 0.000 2.166 68 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 68 N C 1.702 177.208 175.510 -0.008 0.000 1.019 68 N CA 1.197 54.246 53.050 -0.003 0.000 0.856 68 N CB 0.011 38.483 38.487 -0.026 0.000 0.993 68 N HN 0.094 nan 8.380 nan 0.000 0.426 69 M N -0.883 118.712 119.600 -0.009 0.000 2.117 69 M HA -0.046 4.434 4.480 -0.000 0.000 0.262 69 M C 2.154 178.462 176.300 0.013 0.000 1.065 69 M CA 1.694 56.989 55.300 -0.009 0.000 1.114 69 M CB -0.578 32.018 32.600 -0.006 0.000 1.361 69 M HN 0.298 nan 8.290 nan 0.000 0.408 70 G N -0.188 108.631 108.800 0.033 0.000 2.418 70 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.217 70 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.217 70 G C 1.616 176.526 174.900 0.016 0.000 1.158 70 G CA 0.927 46.044 45.100 0.029 0.000 0.771 70 G HN 0.540 nan 8.290 nan 0.000 0.545 71 A N 0.058 122.885 122.820 0.012 0.000 1.930 71 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 71 A C 2.369 179.952 177.584 -0.002 0.000 1.175 71 A CA 1.722 53.762 52.037 0.005 0.000 0.627 71 A CB -0.249 18.753 19.000 0.003 0.000 0.815 71 A HN 0.310 nan 8.150 nan 0.000 0.443 72 Q N -0.738 119.058 119.800 -0.006 0.000 2.297 72 Q HA 0.015 4.355 4.340 -0.000 0.000 0.204 72 Q C 2.021 178.014 176.000 -0.011 0.000 0.962 72 Q CA 1.042 56.837 55.803 -0.013 0.000 0.879 72 Q CB -0.397 28.330 28.738 -0.019 0.000 0.947 72 Q HN 0.768 nan 8.270 nan 0.000 0.462 73 M N 0.108 119.706 119.600 -0.004 0.000 2.123 73 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 73 M C 2.186 178.487 176.300 0.001 0.000 1.069 73 M CA 1.274 56.574 55.300 0.000 0.000 1.133 73 M CB -0.251 32.354 32.600 0.009 0.000 1.356 73 M HN 0.096 nan 8.290 nan 0.000 0.415 74 V N -2.340 117.576 119.914 0.004 0.000 2.970 74 V HA -0.080 4.040 4.120 -0.000 0.000 0.260 74 V C 2.099 178.190 176.094 -0.006 0.000 1.100 74 V CA 1.190 63.493 62.300 0.005 0.000 1.122 74 V CB -0.978 30.850 31.823 0.009 0.000 0.721 74 V HN 0.329 nan 8.190 nan 0.000 0.483 75 K N 0.559 120.952 120.400 -0.012 0.000 2.362 75 K HA -0.096 4.224 4.320 -0.000 0.000 0.200 75 K C 2.008 178.586 176.600 -0.038 0.000 1.046 75 K CA 1.002 57.275 56.287 -0.022 0.000 0.952 75 K CB -0.119 32.367 32.500 -0.022 0.000 0.753 75 K HN 0.542 nan 8.250 nan 0.000 0.466 76 E N 0.385 120.563 120.200 -0.037 0.000 2.208 76 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 76 E C 1.969 178.514 176.600 -0.092 0.000 0.988 76 E CA 0.495 56.859 56.400 -0.059 0.000 0.828 76 E CB 0.060 29.738 29.700 -0.036 0.000 0.763 76 E HN 0.058 nan 8.360 nan 0.000 0.478 77 V N 1.507 121.389 119.914 -0.052 0.000 2.270 77 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 77 V C 2.501 178.539 176.094 -0.094 0.000 1.043 77 V CA 1.864 64.138 62.300 -0.044 0.000 1.014 77 V CB -0.968 30.866 31.823 0.019 0.000 0.645 77 V HN 0.226 nan 8.190 nan 0.000 0.447 78 A N 1.111 123.894 122.820 -0.062 0.000 1.883 78 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 78 A C 2.566 180.090 177.584 -0.100 0.000 1.186 78 A CA 2.671 54.672 52.037 -0.060 0.000 0.624 78 A CB -0.958 18.020 19.000 -0.037 0.000 0.822 78 A HN 0.693 nan 8.150 nan 0.000 0.444 79 S N -0.020 115.613 115.700 -0.112 0.000 2.368 79 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 79 S C 1.867 176.346 174.600 -0.201 0.000 1.030 79 S CA 1.550 59.675 58.200 -0.125 0.000 0.999 79 S CB -0.366 62.773 63.200 -0.101 0.000 0.844 79 S HN 0.611 nan 8.310 nan 0.000 0.459 80 K N 1.618 121.815 120.400 -0.338 0.000 2.057 80 K HA 0.159 4.479 4.320 -0.000 0.000 0.206 80 K C 2.576 178.765 176.600 -0.685 0.000 1.050 80 K CA 1.086 56.992 56.287 -0.635 0.000 0.935 80 K CB -0.510 31.335 32.500 -1.092 0.000 0.715 80 K HN 0.469 nan 8.250 nan 0.000 0.439 81 A N 1.670 124.190 122.820 -0.500 0.000 1.969 81 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 81 A C 1.902 179.466 177.584 -0.033 0.000 1.169 81 A CA 1.484 53.459 52.037 -0.102 0.000 0.635 81 A CB -0.628 18.394 19.000 0.037 0.000 0.810 81 A HN 0.368 nan 8.150 nan 0.000 0.445 82 N N -0.506 118.147 118.700 -0.078 0.000 2.188 82 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 82 N C 0.727 176.213 175.510 -0.040 0.000 1.018 82 N CA 1.388 54.413 53.050 -0.042 0.000 0.858 82 N CB -0.097 38.358 38.487 -0.054 0.000 0.989 82 N HN 0.337 nan 8.380 nan 0.000 0.426 83 D N 0.298 120.654 120.400 -0.074 0.000 2.224 83 D HA -0.001 4.639 4.640 -0.000 0.000 0.205 83 D C 1.557 177.865 176.300 0.012 0.000 0.965 83 D CA 0.593 54.559 54.000 -0.058 0.000 0.852 83 D CB -0.001 40.748 40.800 -0.086 0.000 0.947 83 D HN 0.365 nan 8.370 nan 0.000 0.494 84 A N 0.722 123.582 122.820 0.068 0.000 1.878 84 A HA 0.334 4.654 4.320 -0.000 0.000 0.215 84 A C 2.143 179.858 177.584 0.218 0.000 1.310 84 A CA 1.262 53.411 52.037 0.186 0.000 0.612 84 A CB -0.762 18.427 19.000 0.315 0.000 0.989 84 A HN 0.160 nan 8.150 nan 0.000 0.472 85 A N -1.954 120.967 122.820 0.168 0.000 2.016 85 A HA 0.380 4.700 4.320 -0.000 0.000 0.217 85 A C 1.968 179.631 177.584 0.132 0.000 1.162 85 A CA 1.528 53.648 52.037 0.138 0.000 0.662 85 A CB -0.937 18.126 19.000 0.104 0.000 0.812 85 A HN 2.051 nan 8.150 nan 0.000 0.450 86 G N -1.316 107.539 108.800 0.091 0.000 2.148 86 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.254 86 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.254 86 G C -0.109 174.814 174.900 0.037 0.000 0.981 86 G CA 0.844 45.975 45.100 0.051 0.000 0.670 86 G HN 0.928 nan 8.290 nan 0.000 0.528 87 D N -3.084 117.340 120.400 0.041 0.000 2.742 87 D HA 0.565 5.205 4.640 -0.000 0.000 0.262 87 D C 0.721 177.042 176.300 0.034 0.000 1.240 87 D CA 1.225 55.243 54.000 0.030 0.000 0.752 87 D CB 0.155 40.974 40.800 0.030 0.000 1.290 87 D HN 1.439 nan 8.370 nan 0.000 0.420 88 G N 0.516 109.331 108.800 0.025 0.000 2.132 88 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.228 88 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.228 88 G C 1.008 175.925 174.900 0.029 0.000 1.000 88 G CA 1.374 46.491 45.100 0.029 0.000 0.693 88 G HN 0.969 nan 8.290 nan 0.000 0.515 89 T N -2.897 111.666 114.554 0.017 0.000 2.746 89 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 89 T C 2.256 176.962 174.700 0.010 0.000 1.039 89 T CA 2.568 64.673 62.100 0.008 0.000 1.142 89 T CB -0.566 68.297 68.868 -0.008 0.000 0.866 89 T HN 0.343 nan 8.240 nan 0.000 0.444 90 T N 1.770 116.329 114.554 0.009 0.000 2.821 90 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 90 T C 2.208 176.917 174.700 0.015 0.000 1.046 90 T CA 1.740 63.845 62.100 0.009 0.000 1.139 90 T CB -0.881 67.991 68.868 0.007 0.000 0.871 90 T HN 0.497 nan 8.240 nan 0.000 0.454 91 T N 1.924 116.489 114.554 0.019 0.000 2.821 91 T HA 0.018 4.368 4.350 -0.000 0.000 0.267 91 T C 2.415 177.132 174.700 0.030 0.000 1.046 91 T CA 1.076 63.190 62.100 0.023 0.000 1.139 91 T CB -0.469 68.414 68.868 0.026 0.000 0.871 91 T HN 0.435 nan 8.240 nan 0.000 0.454 92 A N 1.298 124.140 122.820 0.037 0.000 1.933 92 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 92 A C 2.532 180.138 177.584 0.037 0.000 1.175 92 A CA 1.954 54.020 52.037 0.049 0.000 0.628 92 A CB -1.124 17.914 19.000 0.064 0.000 0.814 92 A HN 0.474 nan 8.150 nan 0.000 0.444 93 T N -0.028 114.541 114.554 0.024 0.000 2.821 93 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 93 T C 1.952 176.663 174.700 0.018 0.000 1.046 93 T CA 1.738 63.849 62.100 0.018 0.000 1.139 93 T CB -0.621 68.252 68.868 0.009 0.000 0.871 93 T HN 0.634 nan 8.240 nan 0.000 0.454 94 V N -0.120 119.804 119.914 0.018 0.000 2.667 94 V HA 0.071 4.191 4.120 -0.000 0.000 0.252 94 V C 2.168 178.273 176.094 0.018 0.000 1.065 94 V CA 1.176 63.486 62.300 0.016 0.000 1.083 94 V CB -1.016 30.815 31.823 0.014 0.000 0.692 94 V HN 0.400 nan 8.190 nan 0.000 0.468 95 L N 0.571 121.808 121.223 0.023 0.000 2.072 95 L HA 0.083 4.423 4.340 -0.000 0.000 0.205 95 L C 3.049 179.935 176.870 0.025 0.000 1.079 95 L CA 1.453 56.308 54.840 0.024 0.000 0.752 95 L CB -0.841 41.236 42.059 0.030 0.000 0.906 95 L HN 0.399 nan 8.230 nan 0.000 0.436 96 A N -0.327 122.511 122.820 0.029 0.000 1.865 96 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 96 A C 2.253 179.850 177.584 0.022 0.000 1.191 96 A CA 2.029 54.084 52.037 0.029 0.000 0.623 96 A CB -0.737 18.283 19.000 0.032 0.000 0.826 96 A HN 0.488 nan 8.150 nan 0.000 0.444 97 Q N -0.541 119.271 119.800 0.019 0.000 2.096 97 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 97 Q C 2.182 178.190 176.000 0.014 0.000 0.982 97 Q CA 1.882 57.694 55.803 0.015 0.000 0.850 97 Q CB -0.365 28.380 28.738 0.013 0.000 0.901 97 Q HN 0.606 nan 8.270 nan 0.000 0.422 98 A N 0.736 123.565 122.820 0.014 0.000 1.902 98 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 98 A C 1.979 179.571 177.584 0.013 0.000 1.181 98 A CA 1.428 53.472 52.037 0.013 0.000 0.623 98 A CB -0.601 18.407 19.000 0.013 0.000 0.818 98 A HN 0.493 nan 8.150 nan 0.000 0.443 99 I N -0.581 119.998 120.570 0.015 0.000 2.286 99 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 99 I C 2.248 178.374 176.117 0.014 0.000 1.104 99 I CA 1.097 62.406 61.300 0.015 0.000 1.397 99 I CB -0.316 37.694 38.000 0.017 0.000 1.072 99 I HN 0.279 nan 8.210 nan 0.000 0.417 100 I N 0.359 120.939 120.570 0.016 0.000 2.252 100 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 100 I C 2.566 178.691 176.117 0.013 0.000 1.102 100 I CA 1.387 62.696 61.300 0.015 0.000 1.385 100 I CB -0.557 37.453 38.000 0.017 0.000 1.064 100 I HN 0.216 nan 8.210 nan 0.000 0.414 101 T N 0.377 114.938 114.554 0.012 0.000 2.622 101 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 101 T C 1.798 176.503 174.700 0.009 0.000 1.047 101 T CA 1.361 63.466 62.100 0.010 0.000 1.159 101 T CB -0.199 68.675 68.868 0.009 0.000 0.863 101 T HN 0.279 nan 8.240 nan 0.000 0.422 102 E N 0.594 120.799 120.200 0.009 0.000 2.208 102 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 102 E C 2.450 179.055 176.600 0.008 0.000 0.988 102 E CA 0.817 57.222 56.400 0.008 0.000 0.828 102 E CB -0.707 28.998 29.700 0.008 0.000 0.763 102 E HN 0.581 nan 8.360 nan 0.000 0.478 103 G N 1.328 110.134 108.800 0.010 0.000 2.414 103 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 103 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 103 G C 1.716 176.622 174.900 0.010 0.000 1.188 103 G CA 0.305 45.411 45.100 0.010 0.000 0.783 103 G HN 0.172 nan 8.290 nan 0.000 0.537 104 L N -0.061 121.168 121.223 0.010 0.000 2.131 104 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 104 L C 2.910 179.785 176.870 0.008 0.000 1.092 104 L CA 1.076 55.922 54.840 0.009 0.000 0.759 104 L CB -0.288 41.777 42.059 0.009 0.000 0.903 104 L HN 0.191 nan 8.230 nan 0.000 0.435 105 K N 0.091 120.496 120.400 0.007 0.000 2.097 105 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 105 K C 2.233 178.837 176.600 0.005 0.000 1.050 105 K CA 1.252 57.543 56.287 0.005 0.000 0.938 105 K CB -0.163 32.340 32.500 0.005 0.000 0.718 105 K HN 0.274 nan 8.250 nan 0.000 0.442 106 A N 0.762 123.586 122.820 0.006 0.000 1.968 106 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 106 A C 2.274 179.862 177.584 0.007 0.000 1.169 106 A CA 1.074 53.115 52.037 0.006 0.000 0.638 106 A CB -0.411 18.593 19.000 0.007 0.000 0.812 106 A HN 0.053 nan 8.150 nan 0.000 0.446 107 V N -0.092 119.827 119.914 0.008 0.000 2.307 107 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 107 V C 3.022 179.121 176.094 0.008 0.000 1.045 107 V CA 1.881 64.187 62.300 0.009 0.000 1.024 107 V CB -1.196 30.634 31.823 0.011 0.000 0.651 107 V HN 0.581 nan 8.190 nan 0.000 0.449 108 A N -0.096 122.728 122.820 0.007 0.000 2.019 108 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 108 A C 2.262 179.848 177.584 0.004 0.000 1.164 108 A CA 1.730 53.770 52.037 0.005 0.000 0.644 108 A CB -0.544 18.459 19.000 0.004 0.000 0.805 108 A HN 0.582 nan 8.150 nan 0.000 0.449 109 A N -2.166 120.657 122.820 0.004 0.000 2.167 109 A HA 0.399 4.719 4.320 -0.000 0.000 0.214 109 A C 1.805 179.391 177.584 0.003 0.000 1.151 109 A CA 1.425 53.464 52.037 0.003 0.000 0.735 109 A CB -0.561 18.441 19.000 0.003 0.000 0.802 109 A HN 1.729 nan 8.150 nan 0.000 0.467 110 G N -2.586 106.217 108.800 0.004 0.000 2.255 110 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.196 110 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.196 110 G C 0.187 175.090 174.900 0.005 0.000 0.998 110 G CA 0.076 45.179 45.100 0.004 0.000 0.656 110 G HN 0.268 nan 8.290 nan 0.000 0.490 111 M N 1.580 121.184 119.600 0.006 0.000 2.247 111 M HA 0.217 4.697 4.480 -0.000 0.000 0.318 111 M C 0.794 177.099 176.300 0.008 0.000 1.054 111 M CA 0.129 55.433 55.300 0.006 0.000 1.117 111 M CB 0.254 32.858 32.600 0.006 0.000 1.515 111 M HN 0.279 nan 8.290 nan 0.000 0.442 112 N N 2.995 121.699 118.700 0.008 0.000 2.411 112 N HA 0.123 4.863 4.740 -0.000 0.000 0.259 112 N C -2.170 173.347 175.510 0.010 0.000 1.103 112 N CA -1.378 51.677 53.050 0.009 0.000 0.954 112 N CB 1.099 39.590 38.487 0.008 0.000 1.085 112 N HN 0.286 nan 8.380 nan 0.000 0.485 113 P HA -0.166 nan 4.420 nan 0.000 0.216 113 P C 1.691 178.999 177.300 0.013 0.000 1.157 113 P CA 1.495 64.603 63.100 0.014 0.000 0.880 113 P CB 0.226 31.936 31.700 0.017 0.000 0.791 114 M N -1.037 118.571 119.600 0.013 0.000 2.117 114 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 114 M C 1.610 177.916 176.300 0.009 0.000 1.065 114 M CA 1.703 57.010 55.300 0.012 0.000 1.114 114 M CB -1.791 30.816 32.600 0.012 0.000 1.361 114 M HN -0.023 nan 8.290 nan 0.000 0.408 115 D N 0.629 121.034 120.400 0.009 0.000 2.117 115 D HA -0.073 4.567 4.640 -0.000 0.000 0.197 115 D C 2.341 178.646 176.300 0.007 0.000 0.987 115 D CA 1.006 55.010 54.000 0.007 0.000 0.829 115 D CB -0.231 40.573 40.800 0.006 0.000 0.961 115 D HN 0.307 nan 8.370 nan 0.000 0.460 116 L N 0.797 122.025 121.223 0.008 0.000 1.989 116 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 116 L C 2.573 179.448 176.870 0.008 0.000 1.071 116 L CA 1.372 56.217 54.840 0.008 0.000 0.749 116 L CB -0.433 41.631 42.059 0.009 0.000 0.890 116 L HN 0.017 nan 8.230 nan 0.000 0.431 117 K N 0.228 120.634 120.400 0.009 0.000 2.032 117 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 117 K C 2.313 178.917 176.600 0.007 0.000 1.048 117 K CA 1.498 57.790 56.287 0.009 0.000 0.927 117 K CB -0.047 32.459 32.500 0.011 0.000 0.712 117 K HN 0.177 nan 8.250 nan 0.000 0.441 118 R N -0.483 120.021 120.500 0.006 0.000 2.091 118 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 118 R C 2.461 178.763 176.300 0.003 0.000 1.136 118 R CA 1.474 57.576 56.100 0.004 0.000 0.959 118 R CB -0.509 29.794 30.300 0.005 0.000 0.856 118 R HN 0.432 nan 8.270 nan 0.000 0.437 119 G N 0.998 109.801 108.800 0.004 0.000 2.418 119 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 119 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 119 G C 1.451 176.353 174.900 0.003 0.000 1.158 119 G CA 0.540 45.643 45.100 0.004 0.000 0.771 119 G HN 0.167 nan 8.290 nan 0.000 0.545 120 I N 1.122 121.695 120.570 0.004 0.000 2.179 120 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 120 I C 2.267 178.385 176.117 0.001 0.000 1.088 120 I CA 1.264 62.566 61.300 0.004 0.000 1.357 120 I CB -0.232 37.772 38.000 0.007 0.000 1.051 120 I HN 0.051 nan 8.210 nan 0.000 0.409 121 D N 0.892 121.292 120.400 0.000 0.000 2.149 121 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 121 D C 2.060 178.356 176.300 -0.006 0.000 0.990 121 D CA 1.214 55.212 54.000 -0.004 0.000 0.839 121 D CB -0.250 40.548 40.800 -0.003 0.000 0.948 121 D HN 0.319 nan 8.370 nan 0.000 0.460 122 K N 0.655 121.054 120.400 -0.003 0.000 2.057 122 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 122 K C 2.015 178.613 176.600 -0.003 0.000 1.050 122 K CA 1.137 57.422 56.287 -0.003 0.000 0.935 122 K CB 0.006 32.506 32.500 -0.001 0.000 0.715 122 K HN 0.015 nan 8.250 nan 0.000 0.439 123 A N 0.576 123.395 122.820 -0.002 0.000 1.930 123 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 123 A C 2.161 179.743 177.584 -0.003 0.000 1.175 123 A CA 1.468 53.505 52.037 -0.001 0.000 0.627 123 A CB -0.444 18.558 19.000 0.002 0.000 0.815 123 A HN 0.175 nan 8.150 nan 0.000 0.443 124 V N 0.596 120.507 119.914 -0.006 0.000 2.453 124 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 124 V C 2.962 179.047 176.094 -0.016 0.000 1.048 124 V CA 2.303 64.596 62.300 -0.012 0.000 1.049 124 V CB -1.390 30.423 31.823 -0.017 0.000 0.672 124 V HN 0.835 nan 8.190 nan 0.000 0.457 125 T N -1.614 112.931 114.554 -0.015 0.000 2.777 125 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 125 T C 1.803 176.496 174.700 -0.012 0.000 1.040 125 T CA 1.631 63.721 62.100 -0.016 0.000 1.141 125 T CB -0.552 68.308 68.868 -0.014 0.000 0.868 125 T HN 0.250 nan 8.240 nan 0.000 0.444 126 V N 1.963 121.873 119.914 -0.007 0.000 2.548 126 V HA 0.055 4.175 4.120 -0.000 0.000 0.249 126 V C 3.198 179.289 176.094 -0.004 0.000 1.055 126 V CA 1.249 63.546 62.300 -0.004 0.000 1.065 126 V CB -1.340 30.482 31.823 -0.002 0.000 0.681 126 V HN 0.687 nan 8.190 nan 0.000 0.462 127 A N 0.891 123.708 122.820 -0.005 0.000 1.873 127 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 127 A C 2.402 179.983 177.584 -0.005 0.000 1.186 127 A CA 1.975 54.010 52.037 -0.003 0.000 0.616 127 A CB -0.711 18.288 19.000 -0.002 0.000 0.823 127 A HN 0.564 nan 8.150 nan 0.000 0.442 128 V N -0.246 119.661 119.914 -0.012 0.000 2.407 128 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 128 V C 2.137 178.224 176.094 -0.011 0.000 1.055 128 V CA 2.306 64.597 62.300 -0.015 0.000 1.049 128 V CB -1.344 30.463 31.823 -0.026 0.000 0.662 128 V HN 0.801 nan 8.190 nan 0.000 0.455 129 E N 1.045 121.240 120.200 -0.009 0.000 2.152 129 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 129 E C 2.061 178.659 176.600 -0.003 0.000 0.983 129 E CA 1.379 57.775 56.400 -0.007 0.000 0.818 129 E CB -0.380 29.316 29.700 -0.006 0.000 0.758 129 E HN 0.642 nan 8.360 nan 0.000 0.467 130 E N 0.944 121.143 120.200 -0.002 0.000 2.152 130 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 130 E C 1.885 178.487 176.600 0.003 0.000 0.983 130 E CA 0.472 56.873 56.400 0.002 0.000 0.818 130 E CB -0.127 29.575 29.700 0.003 0.000 0.758 130 E HN 0.328 nan 8.360 nan 0.000 0.467 131 L N 0.383 121.607 121.223 0.001 0.000 2.109 131 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 131 L C 1.720 178.590 176.870 0.001 0.000 1.086 131 L CA 1.580 56.422 54.840 0.002 0.000 0.760 131 L CB -0.245 41.814 42.059 -0.000 0.000 0.910 131 L HN -0.051 nan 8.230 nan 0.000 0.437 132 K N -0.123 120.276 120.400 -0.002 0.000 2.097 132 K HA 0.021 4.341 4.320 -0.000 0.000 0.205 132 K C 2.126 178.726 176.600 -0.000 0.000 1.050 132 K CA 1.278 57.564 56.287 -0.003 0.000 0.938 132 K CB -0.818 31.678 32.500 -0.005 0.000 0.718 132 K HN 0.415 nan 8.250 nan 0.000 0.442 133 A N 1.510 124.330 122.820 0.001 0.000 1.908 133 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 133 A C 2.231 179.818 177.584 0.005 0.000 1.181 133 A CA 1.295 53.334 52.037 0.003 0.000 0.627 133 A CB -0.633 18.369 19.000 0.004 0.000 0.818 133 A HN 0.215 nan 8.150 nan 0.000 0.445 134 L N -0.412 120.815 121.223 0.007 0.000 2.395 134 L HA -0.002 4.338 4.340 -0.000 0.000 0.218 134 L C 1.784 178.660 176.870 0.009 0.000 1.130 134 L CA 0.238 55.084 54.840 0.010 0.000 0.826 134 L CB -0.534 41.533 42.059 0.013 0.000 0.941 134 L HN 0.404 nan 8.230 nan 0.000 0.451 139 S N 0.144 115.841 115.700 -0.006 0.000 2.517 139 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 139 S C 0.402 175.000 174.600 -0.004 0.000 1.060 139 S CA 0.360 58.557 58.200 -0.005 0.000 0.937 139 S CB 0.000 63.198 63.200 -0.004 0.000 0.840 139 S HN 0.834 nan 8.310 nan 0.000 0.546 140 D N 0.912 121.310 120.400 -0.003 0.000 2.399 140 D HA 0.237 4.877 4.640 -0.000 0.000 0.241 140 D C 0.806 177.105 176.300 -0.002 0.000 1.133 140 D CA 0.121 54.119 54.000 -0.002 0.000 0.890 140 D CB 0.882 41.681 40.800 -0.001 0.000 1.201 140 D HN -0.034 nan 8.370 nan 0.000 0.432 141 S N 1.585 117.284 115.700 -0.002 0.000 2.420 141 S HA -0.197 4.273 4.470 -0.000 0.000 0.237 141 S C 1.553 176.152 174.600 -0.001 0.000 1.023 141 S CA 1.072 59.271 58.200 -0.002 0.000 0.991 141 S CB -0.118 63.082 63.200 -0.001 0.000 0.792 141 S HN 0.478 nan 8.310 nan 0.000 0.488 142 K N 1.427 121.826 120.400 -0.001 0.000 2.057 142 K HA 0.003 4.323 4.320 -0.000 0.000 0.207 142 K C 2.472 179.071 176.600 -0.001 0.000 1.049 142 K CA 1.237 57.523 56.287 -0.001 0.000 0.931 142 K CB -0.328 32.172 32.500 -0.000 0.000 0.714 142 K HN 0.344 nan 8.250 nan 0.000 0.440 143 A N 1.215 124.034 122.820 -0.002 0.000 1.898 143 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 143 A C 2.093 179.674 177.584 -0.004 0.000 1.181 143 A CA 1.340 53.375 52.037 -0.003 0.000 0.620 143 A CB -0.457 18.541 19.000 -0.004 0.000 0.819 143 A HN 0.104 nan 8.150 nan 0.000 0.442 144 I N 0.214 120.781 120.570 -0.005 0.000 2.179 144 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 144 I C 2.868 178.983 176.117 -0.004 0.000 1.088 144 I CA 1.436 62.733 61.300 -0.005 0.000 1.357 144 I CB -0.579 37.418 38.000 -0.005 0.000 1.051 144 I HN 0.305 nan 8.210 nan 0.000 0.409 145 A N -0.716 122.103 122.820 -0.002 0.000 1.898 145 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 145 A C 2.327 179.910 177.584 -0.001 0.000 1.181 145 A CA 1.691 53.727 52.037 -0.001 0.000 0.620 145 A CB -0.703 18.297 19.000 -0.001 0.000 0.819 145 A HN 0.490 nan 8.150 nan 0.000 0.442 146 Q N -0.380 119.419 119.800 -0.001 0.000 2.020 146 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 146 Q C 1.958 177.957 176.000 -0.002 0.000 0.982 146 Q CA 2.082 57.884 55.803 -0.001 0.000 0.838 146 Q CB -0.199 28.538 28.738 -0.001 0.000 0.899 146 Q HN 0.408 nan 8.270 nan 0.000 0.423 147 V N 0.041 119.953 119.914 -0.003 0.000 2.515 147 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 147 V C 2.154 178.247 176.094 -0.003 0.000 1.058 147 V CA 1.705 64.003 62.300 -0.004 0.000 1.064 147 V CB -0.962 30.856 31.823 -0.008 0.000 0.675 147 V HN 0.600 nan 8.190 nan 0.000 0.461 148 G N 0.603 109.402 108.800 -0.002 0.000 2.402 148 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 148 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 148 G C 1.807 176.708 174.900 0.003 0.000 1.162 148 G CA 1.644 46.745 45.100 0.001 0.000 0.777 148 G HN 0.568 nan 8.290 nan 0.000 0.539 149 T N 0.039 114.593 114.554 0.001 0.000 2.737 149 T HA -0.019 4.331 4.350 -0.000 0.000 0.265 149 T C 2.400 177.101 174.700 0.001 0.000 1.038 149 T CA 1.129 63.229 62.100 0.001 0.000 1.144 149 T CB -0.329 68.538 68.868 -0.001 0.000 0.866 149 T HN 0.238 nan 8.240 nan 0.000 0.434 150 I N 1.762 122.332 120.570 0.001 0.000 2.163 150 I HA -0.178 3.992 4.170 -0.000 0.000 0.243 150 I C 2.898 179.017 176.117 0.004 0.000 1.085 150 I CA 1.532 62.832 61.300 0.001 0.000 1.347 150 I CB -0.529 37.472 38.000 0.001 0.000 1.044 150 I HN 0.276 nan 8.210 nan 0.000 0.408 151 S N 0.597 116.301 115.700 0.006 0.000 2.447 151 S HA -0.018 4.452 4.470 -0.000 0.000 0.233 151 S C 1.758 176.365 174.600 0.013 0.000 1.006 151 S CA 1.047 59.254 58.200 0.011 0.000 0.957 151 S CB -0.181 63.027 63.200 0.013 0.000 0.773 151 S HN 0.527 nan 8.310 nan 0.000 0.507 152 A N 1.039 123.864 122.820 0.009 0.000 2.370 152 A HA 0.404 4.724 4.320 -0.000 0.000 0.238 152 A C 0.586 178.172 177.584 0.004 0.000 1.289 152 A CA -0.278 51.763 52.037 0.007 0.000 0.885 152 A CB -0.701 18.302 19.000 0.006 0.000 0.961 152 A HN 0.483 nan 8.150 nan 0.000 0.499 153 N N -0.665 118.036 118.700 0.003 0.000 2.771 153 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 153 N C 0.218 175.726 175.510 -0.004 0.000 1.069 153 N CA 0.771 53.821 53.050 -0.001 0.000 0.688 153 N CB -1.641 36.845 38.487 -0.002 0.000 0.928 153 N HN 0.372 nan 8.380 nan 0.000 0.551 154 S N -1.171 114.527 115.700 -0.003 0.000 3.445 154 S HA -0.249 4.221 4.470 -0.000 0.000 0.319 154 S C -0.300 174.298 174.600 -0.004 0.000 1.209 154 S CA 1.041 59.239 58.200 -0.005 0.000 0.934 154 S CB -0.780 62.415 63.200 -0.008 0.000 0.999 154 S HN 0.706 nan 8.310 nan 0.000 0.582 155 D N 1.195 121.593 120.400 -0.003 0.000 2.365 155 D HA 0.141 4.781 4.640 -0.000 0.000 0.237 155 D C 1.263 177.562 176.300 -0.001 0.000 1.190 155 D CA -0.301 53.698 54.000 -0.002 0.000 0.867 155 D CB 0.620 41.419 40.800 -0.001 0.000 1.050 155 D HN 0.228 nan 8.370 nan 0.000 0.491 156 E N 2.075 122.274 120.200 -0.002 0.000 2.110 156 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 156 E C 1.696 178.295 176.600 -0.001 0.000 0.988 156 E CA 1.049 57.448 56.400 -0.002 0.000 0.804 156 E CB -0.227 29.472 29.700 -0.002 0.000 0.745 156 E HN 0.512 nan 8.360 nan 0.000 0.458 157 T N 1.767 116.321 114.554 -0.001 0.000 2.622 157 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 157 T C 2.248 176.948 174.700 0.001 0.000 1.047 157 T CA 1.729 63.828 62.100 -0.000 0.000 1.159 157 T CB -0.441 68.427 68.868 -0.001 0.000 0.863 157 T HN -0.012 nan 8.240 nan 0.000 0.422 158 V N 1.503 121.418 119.914 0.001 0.000 2.343 158 V HA -0.114 4.006 4.120 -0.000 0.000 0.247 158 V C 2.900 178.996 176.094 0.003 0.000 1.051 158 V CA 1.946 64.248 62.300 0.003 0.000 1.036 158 V CB -1.467 30.358 31.823 0.004 0.000 0.654 158 V HN 0.630 nan 8.190 nan 0.000 0.451 159 G N -0.555 108.247 108.800 0.002 0.000 2.422 159 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 159 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 159 G C 1.656 176.557 174.900 0.001 0.000 1.146 159 G CA 1.017 46.118 45.100 0.002 0.000 0.769 159 G HN 0.489 nan 8.290 nan 0.000 0.547 160 K N 0.045 120.445 120.400 0.001 0.000 2.057 160 K HA 0.090 4.410 4.320 -0.000 0.000 0.206 160 K C 2.522 179.122 176.600 0.001 0.000 1.050 160 K CA 0.589 56.876 56.287 0.001 0.000 0.935 160 K CB -0.260 32.240 32.500 0.000 0.000 0.715 160 K HN 0.331 nan 8.250 nan 0.000 0.439 161 L N 1.010 122.234 121.223 0.002 0.000 2.042 161 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 161 L C 2.393 179.265 176.870 0.003 0.000 1.076 161 L CA 1.226 56.067 54.840 0.002 0.000 0.749 161 L CB -0.361 41.700 42.059 0.003 0.000 0.893 161 L HN 0.228 nan 8.230 nan 0.000 0.432 162 I N -0.404 120.168 120.570 0.004 0.000 2.493 162 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 162 I C 2.674 178.793 176.117 0.002 0.000 1.160 162 I CA 0.965 62.268 61.300 0.004 0.000 1.445 162 I CB -0.408 37.594 38.000 0.004 0.000 1.086 162 I HN 0.198 nan 8.210 nan 0.000 0.433 163 A N 0.365 123.186 122.820 0.001 0.000 1.930 163 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 163 A C 2.230 179.815 177.584 0.001 0.000 1.176 163 A CA 0.978 53.015 52.037 0.000 0.000 0.632 163 A CB -0.230 18.770 19.000 -0.000 0.000 0.819 163 A HN 0.285 nan 8.150 nan 0.000 0.445 164 E N 0.353 120.554 120.200 0.001 0.000 2.047 164 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 164 E C 2.357 178.958 176.600 0.002 0.000 0.987 164 E CA 1.271 57.671 56.400 0.001 0.000 0.799 164 E CB -0.662 29.038 29.700 0.002 0.000 0.752 164 E HN 0.550 nan 8.360 nan 0.000 0.449 165 A N 1.465 124.286 122.820 0.003 0.000 1.877 165 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 165 A C 2.263 179.849 177.584 0.003 0.000 1.186 165 A CA 1.531 53.570 52.037 0.004 0.000 0.620 165 A CB -0.549 18.454 19.000 0.005 0.000 0.822 165 A HN 0.152 nan 8.150 nan 0.000 0.443 166 M N -0.959 118.643 119.600 0.002 0.000 2.549 166 M HA -0.106 4.374 4.480 -0.000 0.000 0.260 166 M C 1.457 177.757 176.300 0.001 0.000 1.076 166 M CA 1.527 56.828 55.300 0.001 0.000 1.090 166 M CB -0.351 32.249 32.600 -0.000 0.000 1.418 166 M HN 0.551 nan 8.290 nan 0.000 0.486 167 D N 0.177 120.578 120.400 0.001 0.000 2.240 167 D HA -0.091 4.549 4.640 -0.000 0.000 0.206 167 D C 1.911 178.211 176.300 0.001 0.000 0.963 167 D CA 0.901 54.901 54.000 0.001 0.000 0.863 167 D CB 0.416 41.217 40.800 0.001 0.000 0.973 167 D HN -0.051 nan 8.370 nan 0.000 0.501 168 K N -0.072 120.329 120.400 0.002 0.000 2.020 168 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 168 K C 1.765 178.367 176.600 0.002 0.000 1.038 168 K CA 1.444 57.732 56.287 0.002 0.000 0.947 168 K CB -0.298 32.203 32.500 0.002 0.000 0.744 168 K HN 0.125 nan 8.250 nan 0.000 0.442 169 V N -2.109 117.807 119.914 0.003 0.000 3.649 169 V HA 0.411 4.531 4.120 -0.000 0.000 0.275 169 V C 0.619 176.715 176.094 0.003 0.000 1.281 169 V CA 0.115 62.418 62.300 0.004 0.000 1.143 169 V CB -0.879 30.947 31.823 0.005 0.000 0.892 169 V HN 0.384 nan 8.190 nan 0.000 0.441 170 G N 1.982 110.783 108.800 0.002 0.000 2.712 170 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 170 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 170 G C 0.184 175.084 174.900 0.000 0.000 1.321 170 G CA -0.062 45.038 45.100 0.001 0.000 0.813 170 G HN 0.756 nan 8.290 nan 0.000 0.599 171 K N -0.471 119.928 120.400 -0.002 0.000 2.365 171 K HA 0.063 4.383 4.320 -0.000 0.000 0.199 171 K C 1.100 177.698 176.600 -0.003 0.000 1.045 171 K CA 1.744 58.029 56.287 -0.003 0.000 0.962 171 K CB 0.219 32.715 32.500 -0.006 0.000 0.759 171 K HN 0.411 nan 8.250 nan 0.000 0.469 172 E N 1.234 121.433 120.200 -0.002 0.000 2.481 172 E HA 0.099 4.449 4.350 -0.000 0.000 0.198 172 E C 0.899 177.501 176.600 0.003 0.000 1.027 172 E CA 0.159 56.558 56.400 -0.001 0.000 0.900 172 E CB 0.724 30.422 29.700 -0.004 0.000 0.993 172 E HN 0.422 nan 8.360 nan 0.000 0.482 173 G N 1.033 109.836 108.800 0.004 0.000 2.653 173 G HA2 0.280 4.240 3.960 -0.000 0.000 0.265 173 G HA3 0.280 4.240 3.960 -0.000 0.000 0.265 173 G C 0.099 175.006 174.900 0.011 0.000 1.237 173 G CA -0.473 44.631 45.100 0.007 0.000 0.946 173 G HN -0.038 nan 8.290 nan 0.000 0.522 174 V N 0.347 120.269 119.914 0.014 0.000 2.546 174 V HA 0.447 4.567 4.120 -0.000 0.000 0.284 174 V C 0.158 176.261 176.094 0.015 0.000 1.050 174 V CA -0.045 62.265 62.300 0.017 0.000 0.981 174 V CB 0.867 32.702 31.823 0.020 0.000 0.990 174 V HN 0.446 nan 8.190 nan 0.000 0.474 175 I N 4.196 124.775 120.570 0.016 0.000 2.534 175 I HA 0.500 4.670 4.170 -0.000 0.000 0.288 175 I C -0.069 176.056 176.117 0.014 0.000 1.077 175 I CA -0.296 61.012 61.300 0.014 0.000 1.051 175 I CB 2.507 40.515 38.000 0.014 0.000 1.234 175 I HN 0.743 nan 8.210 nan 0.000 0.425 176 T N 2.477 117.037 114.554 0.010 0.000 2.930 176 T HA 0.844 5.194 4.350 -0.000 0.000 0.290 176 T C -0.637 174.066 174.700 0.005 0.000 1.052 176 T CA -0.848 61.256 62.100 0.007 0.000 1.017 176 T CB 2.403 71.273 68.868 0.004 0.000 1.137 176 T HN 0.205 nan 8.240 nan 0.000 0.511 177 V N 1.871 121.787 119.914 0.002 0.000 2.709 177 V HA 0.742 4.862 4.120 -0.000 0.000 0.308 177 V C -0.543 175.549 176.094 -0.002 0.000 1.062 177 V CA -0.784 61.517 62.300 0.001 0.000 0.901 177 V CB 1.494 33.319 31.823 0.003 0.000 1.003 177 V HN 1.176 nan 8.190 nan 0.000 0.425 178 E N 1.537 121.736 120.200 -0.002 0.000 2.454 178 E HA 0.413 4.763 4.350 -0.000 0.000 0.279 178 E C -1.825 174.773 176.600 -0.003 0.000 1.029 178 E CA -0.985 55.413 56.400 -0.004 0.000 0.831 178 E CB 1.684 31.381 29.700 -0.005 0.000 1.405 178 E HN 0.463 nan 8.360 nan 0.000 0.463 179 D N 0.620 121.017 120.400 -0.004 0.000 2.423 179 D HA 0.255 4.894 4.640 -0.000 0.000 0.238 179 D C 0.155 176.453 176.300 -0.003 0.000 1.142 179 D CA 0.374 54.372 54.000 -0.004 0.000 0.884 179 D CB 0.918 41.715 40.800 -0.005 0.000 1.199 179 D HN 0.527 nan 8.370 nan 0.000 0.438 180 G N -0.047 108.751 108.800 -0.003 0.000 2.390 180 G HA2 0.284 4.244 3.960 -0.000 0.000 0.270 180 G HA3 0.284 4.244 3.960 -0.000 0.000 0.270 180 G C 1.185 176.083 174.900 -0.003 0.000 1.211 180 G CA -0.377 44.721 45.100 -0.003 0.000 0.842 180 G HN 0.415 nan 8.290 nan 0.000 0.519 181 T N 0.559 115.111 114.554 -0.003 0.000 2.701 181 T HA 0.015 4.365 4.350 -0.000 0.000 0.263 181 T C 1.661 176.360 174.700 -0.003 0.000 1.040 181 T CA 1.112 63.210 62.100 -0.003 0.000 1.147 181 T CB -0.028 68.838 68.868 -0.003 0.000 0.865 181 T HN 0.694 nan 8.240 nan 0.000 0.426 182 G N 1.150 109.948 108.800 -0.002 0.000 4.804 182 G HA2 0.620 4.580 3.960 -0.000 0.000 0.310 182 G HA3 0.620 4.580 3.960 -0.000 0.000 0.310 182 G C 0.107 175.006 174.900 -0.002 0.000 1.389 182 G CA -0.659 44.439 45.100 -0.002 0.000 1.106 182 G HN 0.514 nan 8.290 nan 0.000 0.595 183 L N -1.940 119.282 121.223 -0.002 0.000 7.357 183 L HA -0.434 3.906 4.340 -0.000 0.000 0.053 183 L C 1.640 178.509 176.870 -0.002 0.000 1.534 183 L CA 1.048 55.887 54.840 -0.002 0.000 1.544 183 L CB -1.217 40.840 42.059 -0.002 0.000 2.835 183 L HN 0.476 nan 8.230 nan 0.000 1.139 184 Q N -0.568 119.231 119.800 -0.002 0.000 2.095 184 Q HA -0.251 4.089 4.340 -0.000 0.000 0.396 184 Q C -0.120 175.879 176.000 -0.001 0.000 0.650 184 Q CA 2.429 58.231 55.803 -0.002 0.000 0.949 184 Q CB -0.759 27.978 28.738 -0.001 0.000 2.635 184 Q HN 0.729 nan 8.270 nan 0.000 0.845 185 D N -0.554 119.845 120.400 -0.001 0.000 2.130 185 D HA 0.194 4.834 4.640 -0.000 0.000 0.134 185 D C -1.525 174.775 176.300 -0.000 0.000 1.051 185 D CA -0.008 53.992 54.000 -0.001 0.000 1.052 185 D CB 0.276 41.075 40.800 -0.001 0.000 3.248 185 D HN 0.331 nan 8.370 nan 0.000 0.561 186 E N 1.335 121.535 120.200 -0.000 0.000 2.249 186 E HA 0.714 5.064 4.350 -0.000 0.000 0.263 186 E C -0.713 175.887 176.600 0.001 0.000 0.950 186 E CA -1.046 55.354 56.400 -0.000 0.000 0.827 186 E CB 2.458 32.158 29.700 -0.000 0.000 1.220 186 E HN 0.156 nan 8.360 nan 0.000 0.411 187 L N 2.493 123.716 121.223 0.001 0.000 2.580 187 L HA 0.489 4.829 4.340 -0.000 0.000 0.266 187 L C -1.974 174.897 176.870 0.001 0.000 0.955 187 L CA -0.261 54.580 54.840 0.001 0.000 0.886 187 L CB 1.453 43.513 42.059 0.002 0.000 1.263 187 L HN 0.713 nan 8.230 nan 0.000 0.406 188 D N 2.604 123.005 120.400 0.002 0.000 2.753 188 D HA 0.577 5.217 4.640 -0.000 0.000 0.224 188 D C -1.151 175.151 176.300 0.003 0.000 1.213 188 D CA -0.171 53.830 54.000 0.002 0.000 0.833 188 D CB 2.716 43.516 40.800 0.001 0.000 1.607 188 D HN 0.261 nan 8.370 nan 0.000 0.463 189 V N 1.811 121.727 119.914 0.003 0.000 2.318 189 V HA 0.576 4.696 4.120 -0.000 0.000 0.271 189 V C 0.589 176.686 176.094 0.004 0.000 1.030 189 V CA -0.842 61.460 62.300 0.003 0.000 0.844 189 V CB 0.366 32.191 31.823 0.003 0.000 1.015 189 V HN 0.456 nan 8.190 nan 0.000 0.460 190 V N 0.958 120.874 119.914 0.004 0.000 2.834 190 V HA 0.672 4.792 4.120 -0.000 0.000 0.313 190 V C 0.403 176.500 176.094 0.005 0.000 1.060 190 V CA -0.691 61.611 62.300 0.004 0.000 0.989 190 V CB 1.735 33.560 31.823 0.004 0.000 1.041 190 V HN 0.725 nan 8.190 nan 0.000 0.459 195 F N -0.143 119.815 119.950 0.014 0.000 2.593 195 F HA 0.591 5.118 4.527 -0.000 0.000 0.320 195 F C -0.431 175.377 175.800 0.012 0.000 1.060 195 F CA -1.199 56.812 58.000 0.018 0.000 0.940 195 F CB 1.104 40.117 39.000 0.022 0.000 1.268 195 F HN 0.366 nan 8.300 nan 0.000 0.475 196 D N 2.430 122.933 120.400 0.173 0.000 2.600 196 D HA 0.238 4.878 4.640 -0.000 0.000 0.226 196 D C -0.547 175.809 176.300 0.095 0.000 1.119 196 D CA 0.203 54.246 54.000 0.072 0.000 1.051 196 D CB -0.051 40.795 40.800 0.077 0.000 1.106 196 D HN 0.218 nan 8.370 nan 0.000 0.491 197 R N 1.008 121.518 120.500 0.017 0.000 2.522 197 R HA 0.565 4.905 4.340 -0.000 0.000 0.283 197 R C 0.085 176.329 176.300 -0.093 0.000 1.074 197 R CA -0.743 55.390 56.100 0.056 0.000 0.925 197 R CB 1.797 32.291 30.300 0.324 0.000 1.205 197 R HN 0.317 nan 8.270 nan 0.000 0.436 198 G N 1.060 109.786 108.800 -0.124 0.000 2.601 198 G HA2 0.465 4.425 3.960 -0.000 0.000 0.317 198 G HA3 0.465 4.425 3.960 -0.000 0.000 0.317 198 G C -0.731 174.070 174.900 -0.165 0.000 1.246 198 G CA -0.624 44.313 45.100 -0.272 0.000 1.012 198 G HN 0.446 nan 8.290 nan 0.000 0.494 199 Y N -0.554 119.791 120.300 0.074 0.000 2.620 199 Y HA 0.253 4.803 4.550 -0.000 0.000 0.330 199 Y C 1.365 177.347 175.900 0.136 0.000 1.186 199 Y CA -0.917 57.278 58.100 0.159 0.000 1.467 199 Y CB 0.279 38.873 38.460 0.223 0.000 1.262 199 Y HN 0.217 nan 8.280 nan 0.000 0.550 200 L N 2.338 123.764 121.223 0.338 0.000 2.265 200 L HA -0.085 4.255 4.340 -0.000 0.000 0.215 200 L C 0.513 177.503 176.870 0.199 0.000 1.117 200 L CA 1.355 56.328 54.840 0.222 0.000 0.782 200 L CB -0.469 41.717 42.059 0.212 0.000 0.914 200 L HN 0.879 nan 8.230 nan 0.000 0.441 201 S N -2.849 112.990 115.700 0.232 0.000 2.535 201 S HA 0.513 4.983 4.470 -0.000 0.000 0.272 201 S C -2.730 171.807 174.600 -0.105 0.000 1.149 201 S CA -1.338 56.887 58.200 0.041 0.000 0.888 201 S CB 2.166 65.278 63.200 -0.146 0.000 1.110 201 S HN -0.242 nan 8.310 nan 0.000 0.463 202 P HA 0.211 nan 4.420 nan 0.000 0.317 202 P C -0.019 177.033 177.300 -0.414 0.000 1.316 202 P CA 0.362 63.170 63.100 -0.487 0.000 0.744 202 P CB -0.198 31.203 31.700 -0.499 0.000 1.521 203 Y N -4.816 115.295 120.300 -0.315 0.000 3.299 203 Y HA -0.270 4.280 4.550 -0.000 0.000 0.448 203 Y C 1.901 177.738 175.900 -0.105 0.000 1.224 203 Y CA 1.439 59.408 58.100 -0.218 0.000 2.431 203 Y CB -3.092 35.219 38.460 -0.249 0.000 0.866 203 Y HN 0.053 nan 8.280 nan 0.000 0.499 204 F N 0.528 120.447 119.950 -0.052 0.000 2.365 204 F HA 0.034 4.561 4.527 -0.000 0.000 0.300 204 F C 1.452 177.172 175.800 -0.133 0.000 1.090 204 F CA 0.347 58.303 58.000 -0.073 0.000 1.408 204 F CB -0.613 38.345 39.000 -0.070 0.000 1.060 204 F HN -0.010 nan 8.300 nan 0.000 0.534 205 I N 2.963 123.488 120.570 -0.074 0.000 2.705 205 I HA -0.138 4.032 4.170 -0.000 0.000 0.291 205 I C 1.131 177.227 176.117 -0.034 0.000 1.146 205 I CA 0.020 61.248 61.300 -0.120 0.000 1.383 205 I CB -0.173 37.686 38.000 -0.235 0.000 1.454 205 I HN 0.121 nan 8.210 nan 0.000 0.581 206 N N 5.920 124.619 118.700 -0.001 0.000 2.463 206 N HA -0.087 4.653 4.740 -0.000 0.000 0.181 206 N C 0.144 175.652 175.510 -0.004 0.000 1.078 206 N CA 0.560 53.615 53.050 0.007 0.000 0.902 206 N CB 0.174 38.669 38.487 0.013 0.000 0.970 206 N HN 0.486 nan 8.380 nan 0.000 0.451 207 K N 1.439 121.832 120.400 -0.012 0.000 2.540 207 K HA 0.250 4.570 4.320 -0.000 0.000 0.218 207 K C -1.923 174.665 176.600 -0.020 0.000 1.017 207 K CA -1.758 54.522 56.287 -0.012 0.000 1.029 207 K CB 2.346 34.842 32.500 -0.006 0.000 1.348 207 K HN -0.028 nan 8.250 nan 0.000 0.508 208 P HA -0.205 nan 4.420 nan 0.000 0.218 208 P C 0.546 177.831 177.300 -0.025 0.000 1.148 208 P CA 1.257 64.336 63.100 -0.034 0.000 0.822 208 P CB 0.477 32.159 31.700 -0.031 0.000 0.784 209 E N -0.248 119.943 120.200 -0.016 0.000 2.153 209 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 209 E C 1.718 178.311 176.600 -0.011 0.000 0.988 209 E CA 1.453 57.846 56.400 -0.012 0.000 0.811 209 E CB -0.892 28.803 29.700 -0.008 0.000 0.746 209 E HN 0.353 nan 8.360 nan 0.000 0.466 210 T N -1.265 113.284 114.554 -0.009 0.000 3.014 210 T HA 0.239 4.589 4.350 -0.000 0.000 0.250 210 T C 1.172 175.875 174.700 0.005 0.000 1.060 210 T CA 0.526 62.624 62.100 -0.004 0.000 1.040 210 T CB 0.597 69.463 68.868 -0.002 0.000 0.971 210 T HN 0.327 nan 8.240 nan 0.000 0.497 211 G N 1.693 110.494 108.800 0.002 0.000 2.221 211 G HA2 0.047 4.007 3.960 -0.000 0.000 0.265 211 G HA3 0.047 4.007 3.960 -0.000 0.000 0.265 211 G C 0.048 174.996 174.900 0.079 0.000 1.041 211 G CA 0.066 45.177 45.100 0.018 0.000 0.807 211 G HN 0.953 nan 8.290 nan 0.000 0.502 212 A N -1.461 121.389 122.820 0.050 0.000 2.527 212 A HA 0.917 5.237 4.320 -0.000 0.000 0.293 212 A C -0.355 177.256 177.584 0.045 0.000 1.117 212 A CA -0.238 51.856 52.037 0.095 0.000 0.723 212 A CB 2.010 21.048 19.000 0.063 0.000 1.313 212 A HN 1.284 nan 8.150 nan 0.000 0.411 213 V N 1.130 121.090 119.914 0.076 0.000 2.427 213 V HA 0.523 4.643 4.120 -0.000 0.000 0.286 213 V C 0.058 176.167 176.094 0.025 0.000 1.034 213 V CA -0.411 61.915 62.300 0.043 0.000 0.893 213 V CB 1.318 33.184 31.823 0.072 0.000 0.982 213 V HN 0.902 nan 8.190 nan 0.000 0.452 214 E N 4.645 124.849 120.200 0.006 0.000 2.199 214 E HA 0.652 5.002 4.350 -0.000 0.000 0.265 214 E C -1.783 174.809 176.600 -0.014 0.000 0.882 214 E CA -0.639 55.759 56.400 -0.005 0.000 0.759 214 E CB 1.695 31.391 29.700 -0.006 0.000 1.148 214 E HN 0.637 nan 8.360 nan 0.000 0.412 215 L N 3.728 124.939 121.223 -0.021 0.000 2.381 215 L HA 0.447 4.787 4.340 -0.000 0.000 0.274 215 L C -0.392 176.456 176.870 -0.038 0.000 0.988 215 L CA -0.742 54.080 54.840 -0.031 0.000 0.824 215 L CB 2.032 44.070 42.059 -0.036 0.000 1.263 215 L HN 0.491 nan 8.230 nan 0.000 0.410 216 E N 1.927 122.101 120.200 -0.044 0.000 2.134 216 E HA 0.272 4.622 4.350 -0.000 0.000 0.278 216 E C -0.336 176.215 176.600 -0.082 0.000 0.959 216 E CA -0.415 55.954 56.400 -0.052 0.000 0.783 216 E CB 1.516 31.192 29.700 -0.041 0.000 1.095 216 E HN 0.631 nan 8.360 nan 0.000 0.399 217 S N 2.220 117.860 115.700 -0.100 0.000 3.628 217 S HA -0.126 4.344 4.470 -0.000 0.000 0.373 217 S C -2.117 172.334 174.600 -0.248 0.000 0.968 217 S CA 0.322 58.425 58.200 -0.162 0.000 1.215 217 S CB -1.295 61.814 63.200 -0.152 0.000 0.912 217 S HN 0.501 nan 8.310 nan 0.000 0.495 218 P HA 0.608 nan 4.420 nan 0.000 0.283 218 P C -0.257 176.896 177.300 -0.245 0.000 1.271 218 P CA -0.742 62.245 63.100 -0.189 0.000 0.841 218 P CB 0.624 32.281 31.700 -0.071 0.000 1.122 219 F N 0.254 120.200 119.950 -0.006 0.000 2.379 219 F HA 0.413 4.940 4.527 -0.000 0.000 0.332 219 F C 0.876 176.676 175.800 -0.000 0.000 1.096 219 F CA -0.315 57.684 58.000 -0.002 0.000 1.105 219 F CB 0.700 39.697 39.000 -0.005 0.000 1.189 219 F HN 0.031 nan 8.300 nan 0.000 0.515 220 I N 4.770 125.469 120.570 0.216 0.000 2.420 220 I HA 0.173 4.343 4.170 -0.000 0.000 0.282 220 I C -1.035 175.141 176.117 0.099 0.000 1.019 220 I CA -0.643 60.731 61.300 0.124 0.000 1.130 220 I CB 1.343 39.400 38.000 0.094 0.000 1.262 220 I HN 0.248 nan 8.210 nan 0.000 0.454 221 L N 8.045 129.312 121.223 0.073 0.000 2.342 221 L HA 0.408 4.748 4.340 -0.000 0.000 0.285 221 L C -0.666 176.224 176.870 0.034 0.000 1.095 221 L CA -0.082 54.784 54.840 0.042 0.000 0.843 221 L CB 0.548 42.625 42.059 0.029 0.000 1.201 221 L HN 0.558 nan 8.230 nan 0.000 0.445 222 L N 5.852 127.089 121.223 0.023 0.000 2.255 222 L HA 0.555 4.895 4.340 -0.000 0.000 0.289 222 L C 0.206 177.078 176.870 0.005 0.000 1.046 222 L CA -0.213 54.633 54.840 0.010 0.000 0.816 222 L CB 1.282 43.342 42.059 0.001 0.000 1.197 222 L HN 0.704 nan 8.230 nan 0.000 0.427 223 A N 1.719 124.542 122.820 0.006 0.000 2.374 223 A HA 0.464 4.784 4.320 -0.000 0.000 0.317 223 A C -0.203 177.383 177.584 0.003 0.000 1.094 223 A CA -0.479 51.561 52.037 0.006 0.000 0.765 223 A CB 1.480 20.488 19.000 0.013 0.000 1.268 223 A HN 0.672 nan 8.150 nan 0.000 0.438 224 D N 0.267 120.668 120.400 0.002 0.000 2.368 224 D HA 0.171 4.811 4.640 -0.000 0.000 0.218 224 D C 0.215 176.520 176.300 0.009 0.000 1.112 224 D CA 0.466 54.466 54.000 0.001 0.000 0.834 224 D CB -0.007 40.790 40.800 -0.005 0.000 0.953 224 D HN 0.615 nan 8.370 nan 0.000 0.505 225 K N -0.757 119.651 120.400 0.013 0.000 2.444 225 K HA 0.394 4.714 4.320 -0.000 0.000 0.252 225 K C -0.675 175.939 176.600 0.024 0.000 0.993 225 K CA -1.168 55.129 56.287 0.018 0.000 0.847 225 K CB 1.317 33.825 32.500 0.014 0.000 1.340 225 K HN -0.217 nan 8.250 nan 0.000 0.446 226 K N 1.907 122.323 120.400 0.027 0.000 2.285 226 K HA 0.240 4.560 4.320 -0.000 0.000 0.286 226 K C -0.766 175.853 176.600 0.032 0.000 1.072 226 K CA -0.557 55.750 56.287 0.033 0.000 0.913 226 K CB 0.261 32.783 32.500 0.036 0.000 1.067 226 K HN 0.429 nan 8.250 nan 0.000 0.479 227 I N 2.577 123.169 120.570 0.036 0.000 2.529 227 I HA -0.068 4.102 4.170 -0.000 0.000 0.284 227 I C 1.209 177.349 176.117 0.037 0.000 1.082 227 I CA 0.628 61.949 61.300 0.035 0.000 1.406 227 I CB 1.484 39.508 38.000 0.039 0.000 1.405 227 I HN 0.960 nan 8.210 nan 0.000 0.548 228 S N 2.990 118.708 115.700 0.030 0.000 2.456 228 S HA -0.022 4.448 4.470 -0.000 0.000 0.282 228 S C 1.340 175.953 174.600 0.023 0.000 1.057 228 S CA 0.163 58.380 58.200 0.028 0.000 1.321 228 S CB -0.277 62.938 63.200 0.025 0.000 1.117 228 S HN 0.764 nan 8.310 nan 0.000 0.584 229 N N 2.832 121.544 118.700 0.020 0.000 2.453 229 N HA -0.002 4.738 4.740 -0.000 0.000 0.183 229 N C 1.438 176.957 175.510 0.015 0.000 1.041 229 N CA 1.302 54.361 53.050 0.015 0.000 0.900 229 N CB -0.829 37.666 38.487 0.012 0.000 0.961 229 N HN 0.667 nan 8.380 nan 0.000 0.443 230 I N -0.946 119.635 120.570 0.019 0.000 4.753 230 I HA -0.568 3.602 4.170 -0.000 0.000 0.045 230 I C 2.047 178.172 176.117 0.013 0.000 0.629 230 I CA 2.380 63.691 61.300 0.019 0.000 0.624 230 I CB -1.068 36.942 38.000 0.017 0.000 0.598 230 I HN 0.105 nan 8.210 nan 0.000 0.156 231 R N 0.992 121.497 120.500 0.010 0.000 2.134 231 R HA -0.226 4.114 4.340 -0.000 0.000 0.248 231 R C 1.719 178.021 176.300 0.004 0.000 1.143 231 R CA 2.508 58.611 56.100 0.006 0.000 0.957 231 R CB -0.680 29.623 30.300 0.004 0.000 0.867 231 R HN 0.683 nan 8.270 nan 0.000 0.441 232 E N -0.372 119.830 120.200 0.004 0.000 2.511 232 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 232 E C 1.682 178.282 176.600 0.001 0.000 1.066 232 E CA 0.227 56.628 56.400 0.002 0.000 0.871 232 E CB 0.118 29.819 29.700 0.002 0.000 0.863 232 E HN 0.234 nan 8.360 nan 0.000 0.520 233 M N 0.044 119.647 119.600 0.004 0.000 2.501 233 M HA 0.070 4.550 4.480 -0.000 0.000 0.261 233 M C 1.988 178.288 176.300 -0.000 0.000 1.129 233 M CA 0.466 55.768 55.300 0.004 0.000 1.126 233 M CB -0.103 32.505 32.600 0.013 0.000 1.359 233 M HN 0.176 nan 8.290 nan 0.000 0.471 234 L N 0.968 122.191 121.223 0.001 0.000 2.043 234 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 234 L C -0.382 176.483 176.870 -0.008 0.000 1.075 234 L CA 1.706 56.545 54.840 -0.001 0.000 0.752 234 L CB -2.308 39.751 42.059 -0.000 0.000 0.891 234 L HN 0.178 nan 8.230 nan 0.000 0.432 235 P HA -0.103 nan 4.420 nan 0.000 0.218 235 P C 1.771 179.053 177.300 -0.030 0.000 1.149 235 P CA 1.298 64.386 63.100 -0.019 0.000 0.817 235 P CB 0.072 31.761 31.700 -0.019 0.000 0.785 236 V N 0.317 120.213 119.914 -0.030 0.000 2.488 236 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 236 V C 2.817 178.885 176.094 -0.043 0.000 1.046 236 V CA 1.256 63.529 62.300 -0.046 0.000 1.053 236 V CB -1.223 30.578 31.823 -0.037 0.000 0.679 236 V HN -0.009 nan 8.190 nan 0.000 0.458 237 L N -0.146 121.064 121.223 -0.022 0.000 2.083 237 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 237 L C 2.573 179.436 176.870 -0.011 0.000 1.083 237 L CA 1.626 56.459 54.840 -0.010 0.000 0.752 237 L CB -0.688 41.371 42.059 0.001 0.000 0.899 237 L HN 0.379 nan 8.230 nan 0.000 0.433 238 E N 0.450 120.640 120.200 -0.017 0.000 2.077 238 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 238 E C 2.345 178.930 176.600 -0.025 0.000 0.989 238 E CA 1.140 57.531 56.400 -0.015 0.000 0.800 238 E CB -0.158 29.533 29.700 -0.016 0.000 0.746 238 E HN 0.494 nan 8.360 nan 0.000 0.452 239 A N 0.863 123.653 122.820 -0.050 0.000 1.933 239 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 239 A C 2.379 179.906 177.584 -0.095 0.000 1.175 239 A CA 1.047 53.035 52.037 -0.083 0.000 0.628 239 A CB -0.328 18.598 19.000 -0.125 0.000 0.814 239 A HN 0.124 nan 8.150 nan 0.000 0.444 240 V N -0.438 119.434 119.914 -0.071 0.000 3.129 240 V HA -0.044 4.076 4.120 -0.000 0.000 0.259 240 V C 2.691 178.828 176.094 0.072 0.000 1.116 240 V CA 1.122 63.426 62.300 0.006 0.000 1.127 240 V CB -0.842 31.009 31.823 0.046 0.000 0.742 240 V HN 0.563 nan 8.190 nan 0.000 0.474 241 A N -0.303 122.536 122.820 0.032 0.000 2.172 241 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 241 A C 1.126 178.736 177.584 0.043 0.000 1.154 241 A CA 0.913 52.971 52.037 0.035 0.000 0.701 241 A CB -0.245 18.765 19.000 0.017 0.000 0.789 241 A HN 0.526 nan 8.150 nan 0.000 0.465 242 K N -1.171 119.261 120.400 0.053 0.000 2.274 242 K HA 0.553 4.873 4.320 -0.000 0.000 0.262 242 K C 0.635 177.300 176.600 0.107 0.000 0.961 242 K CA 0.181 56.503 56.287 0.058 0.000 0.833 242 K CB 1.597 34.118 32.500 0.035 0.000 1.102 242 K HN 0.406 nan 8.250 nan 0.000 0.436 243 A N 2.999 125.872 122.820 0.088 0.000 2.574 243 A HA -0.216 4.104 4.320 -0.000 0.000 0.314 243 A C 1.037 178.675 177.584 0.090 0.000 1.995 243 A CA 1.043 53.136 52.037 0.093 0.000 1.012 243 A CB -2.077 16.999 19.000 0.128 0.000 1.432 243 A HN 0.876 nan 8.150 nan 0.000 0.667 244 G N -0.187 108.721 108.800 0.180 0.000 2.985 244 G HA2 0.423 4.383 3.960 -0.000 0.000 0.282 244 G HA3 0.423 4.383 3.960 -0.000 0.000 0.282 244 G C 0.726 175.703 174.900 0.128 0.000 0.791 244 G CA 0.683 45.811 45.100 0.047 0.000 1.934 244 G HN 0.663 nan 8.290 nan 0.000 0.563 245 K N 1.041 121.478 120.400 0.062 0.000 2.034 245 K HA -0.097 4.223 4.320 -0.000 0.000 0.214 245 K C -1.416 175.211 176.600 0.046 0.000 1.051 245 K CA 0.853 57.172 56.287 0.054 0.000 0.931 245 K CB -1.481 31.033 32.500 0.024 0.000 0.715 245 K HN 0.342 nan 8.250 nan 0.000 0.446 246 P HA 0.099 nan 4.420 nan 0.000 0.271 246 P C -0.671 176.646 177.300 0.029 0.000 1.216 246 P CA -0.119 62.978 63.100 -0.004 0.000 0.776 246 P CB 0.550 32.229 31.700 -0.035 0.000 0.881 247 L N 4.115 125.346 121.223 0.013 0.000 2.408 247 L HA 0.643 4.983 4.340 -0.000 0.000 0.268 247 L C -1.783 175.080 176.870 -0.012 0.000 0.986 247 L CA -0.866 54.002 54.840 0.045 0.000 0.820 247 L CB 1.996 44.087 42.059 0.053 0.000 1.303 247 L HN 0.123 nan 8.230 nan 0.000 0.411 248 L N 5.967 127.203 121.223 0.022 0.000 2.343 248 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 248 L C -1.187 175.705 176.870 0.036 0.000 0.996 248 L CA -0.072 54.775 54.840 0.010 0.000 0.831 248 L CB 1.227 43.307 42.059 0.035 0.000 1.232 248 L HN 0.545 nan 8.230 nan 0.000 0.413 249 I N 6.808 127.391 120.570 0.021 0.000 2.291 249 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 249 I C -0.183 175.976 176.117 0.071 0.000 1.050 249 I CA -0.097 61.228 61.300 0.042 0.000 1.245 249 I CB 0.817 38.836 38.000 0.032 0.000 1.405 249 I HN 0.521 nan 8.210 nan 0.000 0.478 250 I N 6.744 127.357 120.570 0.071 0.000 2.448 250 I HA 0.382 4.552 4.170 -0.000 0.000 0.284 250 I C 0.635 176.775 176.117 0.038 0.000 1.135 250 I CA -0.071 61.274 61.300 0.076 0.000 1.207 250 I CB 0.336 38.375 38.000 0.064 0.000 1.548 250 I HN 0.575 nan 8.210 nan 0.000 0.543 251 A N 2.946 125.796 122.820 0.051 0.000 2.261 251 A HA 0.346 4.666 4.320 -0.000 0.000 0.323 251 A C 1.288 178.896 177.584 0.040 0.000 1.107 251 A CA -0.459 51.600 52.037 0.037 0.000 0.883 251 A CB 0.883 19.909 19.000 0.043 0.000 1.251 251 A HN 0.644 nan 8.150 nan 0.000 0.502 252 E N -0.772 119.448 120.200 0.033 0.000 2.171 252 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 252 E C -0.434 176.198 176.600 0.055 0.000 0.997 252 E CA 1.724 58.148 56.400 0.039 0.000 0.810 252 E CB 0.093 29.815 29.700 0.036 0.000 0.738 252 E HN 0.672 nan 8.360 nan 0.000 0.467 253 D N -2.281 118.153 120.400 0.057 0.000 2.820 253 D HA 0.051 4.691 4.640 -0.000 0.000 0.244 253 D C -1.962 174.377 176.300 0.066 0.000 1.106 253 D CA -0.441 53.598 54.000 0.066 0.000 0.741 253 D CB 1.333 42.167 40.800 0.058 0.000 2.042 253 D HN -0.124 nan 8.370 nan 0.000 0.459 254 V N 3.238 123.201 119.914 0.081 0.000 2.293 254 V HA 0.363 4.483 4.120 -0.000 0.000 0.275 254 V C 0.335 176.474 176.094 0.076 0.000 1.021 254 V CA -0.686 61.663 62.300 0.082 0.000 0.815 254 V CB 1.039 32.928 31.823 0.111 0.000 1.025 254 V HN 0.475 nan 8.190 nan 0.000 0.448 255 E N 2.820 123.055 120.200 0.058 0.000 2.418 255 E HA 0.105 4.455 4.350 -0.000 0.000 0.261 255 E C 1.494 178.122 176.600 0.047 0.000 1.070 255 E CA 0.416 56.844 56.400 0.047 0.000 0.931 255 E CB 0.862 30.584 29.700 0.036 0.000 0.954 255 E HN 0.776 nan 8.360 nan 0.000 0.439 256 G N 2.304 111.126 108.800 0.037 0.000 2.532 256 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.222 256 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.222 256 G C 1.084 175.998 174.900 0.024 0.000 1.102 256 G CA 1.026 46.143 45.100 0.029 0.000 0.742 256 G HN 0.448 nan 8.290 nan 0.000 0.577 257 E N 0.717 120.932 120.200 0.025 0.000 2.001 257 E HA 0.102 4.452 4.350 -0.000 0.000 0.193 257 E C 2.868 179.484 176.600 0.027 0.000 0.994 257 E CA 1.375 57.787 56.400 0.020 0.000 0.815 257 E CB -0.608 29.103 29.700 0.019 0.000 0.770 257 E HN 0.312 nan 8.360 nan 0.000 0.453 258 A N 0.255 123.098 122.820 0.037 0.000 2.014 258 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 258 A C 2.099 179.725 177.584 0.070 0.000 1.163 258 A CA 0.784 52.849 52.037 0.047 0.000 0.652 258 A CB -0.458 18.570 19.000 0.048 0.000 0.808 258 A HN 0.223 nan 8.150 nan 0.000 0.449 259 L N -0.226 121.044 121.223 0.078 0.000 2.027 259 L HA -0.015 4.325 4.340 -0.000 0.000 0.206 259 L C 2.662 179.576 176.870 0.073 0.000 1.074 259 L CA 2.098 57.005 54.840 0.111 0.000 0.745 259 L CB -0.690 41.426 42.059 0.095 0.000 0.898 259 L HN 0.315 nan 8.230 nan 0.000 0.433 260 A N -1.841 120.994 122.820 0.024 0.000 2.019 260 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 260 A C 2.202 179.780 177.584 -0.010 0.000 1.164 260 A CA 2.077 54.103 52.037 -0.019 0.000 0.644 260 A CB -1.033 17.951 19.000 -0.026 0.000 0.805 260 A HN 0.523 nan 8.150 nan 0.000 0.449 261 T N 0.357 114.924 114.554 0.021 0.000 2.857 261 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 261 T C 1.760 176.491 174.700 0.052 0.000 1.048 261 T CA 1.280 63.394 62.100 0.024 0.000 1.139 261 T CB -0.298 68.587 68.868 0.028 0.000 0.874 261 T HN 0.385 nan 8.240 nan 0.000 0.455 262 L N 0.749 122.034 121.223 0.104 0.000 2.093 262 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 262 L C 2.625 179.641 176.870 0.243 0.000 1.085 262 L CA 0.684 55.630 54.840 0.177 0.000 0.755 262 L CB -0.659 41.555 42.059 0.258 0.000 0.904 262 L HN 0.132 nan 8.230 nan 0.000 0.435 263 V N -0.962 119.045 119.914 0.156 0.000 2.427 263 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 263 V C 2.314 178.382 176.094 -0.042 0.000 1.051 263 V CA 1.393 63.695 62.300 0.003 0.000 1.048 263 V CB -0.049 31.630 31.823 -0.239 0.000 0.666 263 V HN 0.221 nan 8.190 nan 0.000 0.456 264 V N 0.245 120.131 119.914 -0.047 0.000 2.667 264 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 264 V C 2.024 178.112 176.094 -0.010 0.000 1.065 264 V CA 1.955 64.221 62.300 -0.057 0.000 1.083 264 V CB -0.578 31.212 31.823 -0.055 0.000 0.692 264 V HN 0.632 nan 8.190 nan 0.000 0.468 265 N N -0.410 118.307 118.700 0.028 0.000 2.376 265 N HA -0.116 4.623 4.740 -0.000 0.000 0.177 265 N C 1.819 177.360 175.510 0.051 0.000 1.024 265 N CA 1.483 54.556 53.050 0.037 0.000 0.893 265 N CB 0.062 38.575 38.487 0.043 0.000 0.980 265 N HN 0.650 nan 8.380 nan 0.000 0.439 266 T N -0.626 113.983 114.554 0.091 0.000 2.867 266 T HA -0.000 4.350 4.350 -0.000 0.000 0.268 266 T C 1.044 175.783 174.700 0.066 0.000 1.057 266 T CA 0.550 62.714 62.100 0.106 0.000 1.136 266 T CB -0.039 68.962 68.868 0.220 0.000 0.874 266 T HN -0.040 nan 8.240 nan 0.000 0.466 267 M N 1.964 121.588 119.600 0.040 0.000 2.251 267 M HA 0.430 4.910 4.480 -0.000 0.000 0.346 267 M C 0.859 177.166 176.300 0.011 0.000 1.499 267 M CA 0.404 55.714 55.300 0.017 0.000 1.128 267 M CB 0.576 33.166 32.600 -0.017 0.000 1.809 267 M HN 0.247 nan 8.290 nan 0.000 0.464 268 R N 1.082 121.590 120.500 0.014 0.000 2.902 268 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 268 R C 0.769 177.076 176.300 0.012 0.000 0.777 268 R CA 1.957 58.063 56.100 0.009 0.000 1.747 268 R CB -2.276 28.025 30.300 0.002 0.000 1.248 268 R HN 0.972 nan 8.270 nan 0.000 0.577 269 G N 1.335 110.144 108.800 0.015 0.000 2.985 269 G HA2 0.481 4.441 3.960 -0.000 0.000 0.282 269 G HA3 0.481 4.441 3.960 -0.000 0.000 0.282 269 G C 0.799 175.711 174.900 0.020 0.000 0.791 269 G CA 0.120 45.229 45.100 0.016 0.000 1.934 269 G HN 0.517 nan 8.290 nan 0.000 0.563 270 I N -1.332 119.248 120.570 0.017 0.000 5.365 270 I HA -0.370 3.800 4.170 -0.000 0.000 0.130 270 I C 1.954 178.084 176.117 0.020 0.000 1.216 270 I CA 1.068 62.377 61.300 0.016 0.000 2.546 270 I CB -1.062 36.946 38.000 0.014 0.000 2.091 270 I HN 0.246 nan 8.210 nan 0.000 0.329 271 V N -2.245 117.677 119.914 0.014 0.000 2.453 271 V HA -0.040 4.080 4.120 -0.000 0.000 0.247 271 V C 1.622 177.717 176.094 0.001 0.000 1.048 271 V CA 1.661 63.967 62.300 0.009 0.000 1.049 271 V CB -0.927 30.894 31.823 -0.003 0.000 0.672 271 V HN 0.853 nan 8.190 nan 0.000 0.457 272 K N -0.464 119.937 120.400 0.002 0.000 1.957 272 K HA -0.212 4.108 4.320 -0.000 0.000 0.155 272 K C 0.155 176.728 176.600 -0.044 0.000 1.342 272 K CA 1.839 58.123 56.287 -0.005 0.000 0.382 272 K CB -1.800 30.708 32.500 0.013 0.000 0.664 272 K HN 0.438 nan 8.250 nan 0.000 0.799 273 V N 0.309 120.167 119.914 -0.094 0.000 2.919 273 V HA 0.783 4.903 4.120 -0.000 0.000 0.316 273 V C -0.331 175.466 176.094 -0.494 0.000 1.077 273 V CA -0.326 61.865 62.300 -0.182 0.000 0.977 273 V CB 1.808 33.564 31.823 -0.112 0.000 1.039 273 V HN 0.800 nan 8.190 nan 0.000 0.441 274 A N 1.653 124.161 122.820 -0.520 0.000 2.374 274 A HA 0.948 5.268 4.320 -0.000 0.000 0.305 274 A C -0.422 176.903 177.584 -0.432 0.000 1.053 274 A CA -0.296 51.229 52.037 -0.853 0.000 0.726 274 A CB 1.550 20.300 19.000 -0.416 0.000 1.229 274 A HN 1.509 nan 8.150 nan 0.000 0.431 275 A N 1.548 124.182 122.820 -0.311 0.000 2.342 275 A HA 0.855 5.175 4.320 -0.000 0.000 0.323 275 A C -0.194 177.520 177.584 0.217 0.000 1.125 275 A CA -0.116 51.968 52.037 0.080 0.000 0.785 275 A CB 1.105 20.219 19.000 0.191 0.000 1.221 275 A HN 2.254 nan 8.150 nan 0.000 0.463 276 V N -0.413 119.605 119.914 0.173 0.000 3.159 276 V HA 0.776 4.896 4.120 -0.000 0.000 0.308 276 V C -0.672 175.525 176.094 0.172 0.000 1.190 276 V CA -1.160 61.255 62.300 0.191 0.000 1.037 276 V CB 1.751 33.699 31.823 0.209 0.000 1.060 276 V HN 1.082 nan 8.190 nan 0.000 0.437 277 K N 1.855 122.356 120.400 0.169 0.000 2.123 277 K HA 0.884 5.204 4.320 -0.000 0.000 0.248 277 K C 0.024 176.700 176.600 0.126 0.000 0.969 277 K CA -0.147 56.218 56.287 0.130 0.000 0.882 277 K CB 1.900 34.462 32.500 0.104 0.000 1.080 277 K HN 1.330 nan 8.250 nan 0.000 0.441 278 A N 2.738 125.588 122.820 0.050 0.000 2.511 278 A HA 0.205 4.525 4.320 -0.000 0.000 0.242 278 A C -1.984 175.582 177.584 -0.030 0.000 1.069 278 A CA -1.156 50.856 52.037 -0.043 0.000 0.763 278 A CB -0.631 18.345 19.000 -0.040 0.000 1.001 278 A HN 0.626 nan 8.150 nan 0.000 0.498 279 P HA 0.370 nan 4.420 nan 0.000 0.271 279 P C 0.680 177.989 177.300 0.015 0.000 1.226 279 P CA 1.543 64.609 63.100 -0.056 0.000 0.765 279 P CB 0.607 32.146 31.700 -0.267 0.000 0.835 280 G N 3.046 111.921 108.800 0.125 0.000 2.587 280 G HA2 0.050 4.010 3.960 -0.000 0.000 0.212 280 G HA3 0.050 4.010 3.960 -0.000 0.000 0.212 280 G C -1.027 174.074 174.900 0.335 0.000 1.327 280 G CA -0.175 45.054 45.100 0.215 0.000 0.898 280 G HN 0.716 nan 8.290 nan 0.000 0.551 281 F N -2.720 117.236 119.950 0.011 0.000 2.741 281 F HA 0.759 5.286 4.527 -0.000 0.000 0.311 281 F C 1.058 176.865 175.800 0.011 0.000 1.149 281 F CA 0.482 58.489 58.000 0.012 0.000 0.930 281 F CB 0.792 39.804 39.000 0.020 0.000 1.312 281 F HN 2.496 nan 8.300 nan 0.000 0.450 282 G N 1.327 110.115 108.800 -0.021 0.000 2.602 282 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.310 282 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.310 282 G C 0.660 175.478 174.900 -0.137 0.000 1.183 282 G CA 0.837 45.869 45.100 -0.113 0.000 0.979 282 G HN 0.956 nan 8.290 nan 0.000 0.545 283 D N 1.076 121.361 120.400 -0.191 0.000 2.091 283 D HA -0.070 4.570 4.640 -0.000 0.000 0.199 283 D C 2.662 178.884 176.300 -0.130 0.000 0.980 283 D CA 1.520 55.440 54.000 -0.133 0.000 0.831 283 D CB -0.116 40.612 40.800 -0.121 0.000 0.987 283 D HN 0.613 nan 8.370 nan 0.000 0.460 284 R N 1.075 121.466 120.500 -0.181 0.000 2.237 284 R HA -0.020 4.320 4.340 -0.000 0.000 0.219 284 R C 2.179 178.418 176.300 -0.102 0.000 1.080 284 R CA 0.586 56.607 56.100 -0.132 0.000 0.995 284 R CB -0.300 29.916 30.300 -0.140 0.000 0.875 284 R HN 0.043 nan 8.270 nan 0.000 0.462 285 R N 2.440 122.877 120.500 -0.105 0.000 2.070 285 R HA -0.151 4.189 4.340 -0.000 0.000 0.233 285 R C 1.597 177.862 176.300 -0.059 0.000 1.137 285 R CA 2.176 58.243 56.100 -0.056 0.000 0.945 285 R CB -0.093 30.197 30.300 -0.016 0.000 0.845 285 R HN 0.446 nan 8.270 nan 0.000 0.430 286 K N -0.490 119.878 120.400 -0.054 0.000 2.217 286 K HA 0.071 4.391 4.320 -0.000 0.000 0.202 286 K C 1.921 178.491 176.600 -0.049 0.000 1.051 286 K CA 1.064 57.324 56.287 -0.046 0.000 0.952 286 K CB -0.022 32.457 32.500 -0.035 0.000 0.736 286 K HN 0.165 nan 8.250 nan 0.000 0.453 287 A N 1.311 124.100 122.820 -0.053 0.000 2.016 287 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 287 A C 2.104 179.657 177.584 -0.052 0.000 1.162 287 A CA 0.883 52.892 52.037 -0.047 0.000 0.662 287 A CB -0.272 18.701 19.000 -0.045 0.000 0.812 287 A HN 0.280 nan 8.150 nan 0.000 0.450 288 M N -0.557 119.004 119.600 -0.066 0.000 2.254 288 M HA 0.140 4.620 4.480 -0.000 0.000 0.265 288 M C 1.700 177.935 176.300 -0.109 0.000 1.066 288 M CA 1.243 56.493 55.300 -0.083 0.000 1.123 288 M CB -0.398 32.145 32.600 -0.096 0.000 1.388 288 M HN 0.350 nan 8.290 nan 0.000 0.425 289 L N -0.751 120.411 121.223 -0.101 0.000 2.141 289 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 289 L C 2.503 179.334 176.870 -0.066 0.000 1.094 289 L CA 0.852 55.632 54.840 -0.100 0.000 0.763 289 L CB -0.614 41.401 42.059 -0.074 0.000 0.908 289 L HN 0.327 nan 8.230 nan 0.000 0.437 290 Q N 0.018 119.788 119.800 -0.050 0.000 2.167 290 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 290 Q C 1.658 177.641 176.000 -0.028 0.000 0.970 290 Q CA 1.396 57.179 55.803 -0.033 0.000 0.855 290 Q CB -0.099 28.623 28.738 -0.027 0.000 0.911 290 Q HN 0.506 nan 8.270 nan 0.000 0.438 291 D N -0.111 120.268 120.400 -0.036 0.000 2.144 291 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 291 D C 1.955 178.243 176.300 -0.020 0.000 0.978 291 D CA 0.738 54.722 54.000 -0.026 0.000 0.833 291 D CB -0.090 40.693 40.800 -0.028 0.000 0.961 291 D HN 0.317 nan 8.370 nan 0.000 0.470 292 I N 1.036 121.582 120.570 -0.040 0.000 2.353 292 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 292 I C 2.447 178.563 176.117 -0.003 0.000 1.119 292 I CA 0.663 61.949 61.300 -0.025 0.000 1.417 292 I CB -0.190 37.765 38.000 -0.073 0.000 1.078 292 I HN -0.094 nan 8.210 nan 0.000 0.421 293 A N 0.800 123.614 122.820 -0.011 0.000 1.933 293 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 293 A C 2.376 179.965 177.584 0.009 0.000 1.175 293 A CA 2.314 54.352 52.037 0.002 0.000 0.628 293 A CB -0.998 18.000 19.000 -0.004 0.000 0.814 293 A HN 0.395 nan 8.150 nan 0.000 0.444 294 T N 0.339 114.895 114.554 0.004 0.000 2.821 294 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 294 T C 1.818 176.525 174.700 0.013 0.000 1.046 294 T CA 1.191 63.295 62.100 0.007 0.000 1.139 294 T CB -0.296 68.573 68.868 0.003 0.000 0.871 294 T HN 0.334 nan 8.240 nan 0.000 0.454 295 L N 1.353 122.585 121.223 0.015 0.000 1.988 295 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 295 L C 3.122 180.007 176.870 0.024 0.000 1.071 295 L CA 1.826 56.679 54.840 0.022 0.000 0.744 295 L CB -1.115 40.962 42.059 0.030 0.000 0.893 295 L HN 0.426 nan 8.230 nan 0.000 0.433 296 T N -2.965 111.607 114.554 0.030 0.000 3.035 296 T HA 0.061 4.411 4.350 -0.000 0.000 0.268 296 T C 1.281 176.004 174.700 0.039 0.000 1.109 296 T CA 0.516 62.637 62.100 0.035 0.000 1.119 296 T CB -0.167 68.729 68.868 0.047 0.000 0.900 296 T HN 0.539 nan 8.240 nan 0.000 0.503 297 G N 0.415 109.234 108.800 0.033 0.000 2.289 297 G HA2 0.169 4.129 3.960 -0.000 0.000 0.280 297 G HA3 0.169 4.129 3.960 -0.000 0.000 0.280 297 G C 0.183 175.108 174.900 0.042 0.000 1.089 297 G CA -0.197 44.923 45.100 0.033 0.000 0.939 297 G HN 1.062 nan 8.290 nan 0.000 0.499 298 G N -1.545 107.277 108.800 0.037 0.000 3.042 298 G HA2 0.881 4.841 3.960 -0.000 0.000 0.278 298 G HA3 0.881 4.841 3.960 -0.000 0.000 0.278 298 G C -0.586 174.326 174.900 0.019 0.000 1.371 298 G CA 0.144 45.266 45.100 0.036 0.000 1.009 298 G HN 0.751 nan 8.290 nan 0.000 0.523 299 T N 0.288 114.849 114.554 0.013 0.000 2.824 299 T HA 0.466 4.816 4.350 -0.000 0.000 0.282 299 T C -0.227 174.474 174.700 0.001 0.000 0.993 299 T CA -0.302 61.800 62.100 0.004 0.000 0.967 299 T CB 1.741 70.609 68.868 -0.000 0.000 0.960 299 T HN 0.372 nan 8.240 nan 0.000 0.441 300 V N 4.200 124.111 119.914 -0.004 0.000 2.470 300 V HA 0.204 4.324 4.120 -0.000 0.000 0.276 300 V C 0.283 176.373 176.094 -0.007 0.000 1.040 300 V CA -0.530 61.766 62.300 -0.007 0.000 1.008 300 V CB 0.073 31.888 31.823 -0.014 0.000 0.990 300 V HN 0.749 nan 8.190 nan 0.000 0.477 301 I N 5.965 126.532 120.570 -0.005 0.000 2.311 301 I HA 0.109 4.279 4.170 -0.000 0.000 0.297 301 I C 1.142 177.256 176.117 -0.004 0.000 1.131 301 I CA 0.866 62.163 61.300 -0.005 0.000 1.289 301 I CB 0.219 38.217 38.000 -0.004 0.000 1.446 301 I HN 0.825 nan 8.210 nan 0.000 0.524 302 S N 4.165 119.861 115.700 -0.005 0.000 2.632 302 S HA 0.290 4.760 4.470 -0.000 0.000 0.267 302 S C 1.271 175.869 174.600 -0.003 0.000 1.193 302 S CA -0.621 57.576 58.200 -0.005 0.000 1.003 302 S CB 0.653 63.849 63.200 -0.007 0.000 1.073 302 S HN 0.521 nan 8.310 nan 0.000 0.553 303 E N 1.642 121.841 120.200 -0.002 0.000 2.033 303 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 303 E C 2.185 178.785 176.600 -0.001 0.000 1.011 303 E CA 2.070 58.470 56.400 -0.000 0.000 0.815 303 E CB -0.683 29.017 29.700 -0.000 0.000 0.755 303 E HN 0.917 nan 8.360 nan 0.000 0.451 304 E N 0.528 120.727 120.200 -0.002 0.000 2.106 304 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 304 E C 2.061 178.659 176.600 -0.003 0.000 0.984 304 E CA 0.942 57.341 56.400 -0.003 0.000 0.806 304 E CB -0.405 29.293 29.700 -0.003 0.000 0.750 304 E HN 0.283 nan 8.360 nan 0.000 0.458 305 I N 1.849 122.417 120.570 -0.004 0.000 3.564 305 I HA 0.060 4.230 4.170 -0.000 0.000 0.294 305 I C 2.197 178.312 176.117 -0.004 0.000 1.289 305 I CA 0.322 61.620 61.300 -0.005 0.000 1.325 305 I CB -0.223 37.774 38.000 -0.006 0.000 1.039 305 I HN 0.184 nan 8.210 nan 0.000 0.474 306 G N 1.579 110.378 108.800 -0.002 0.000 2.469 306 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 306 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 306 G C 1.520 176.419 174.900 -0.001 0.000 1.136 306 G CA 0.778 45.878 45.100 -0.000 0.000 0.759 306 G HN 0.211 nan 8.290 nan 0.000 0.562 307 M N 0.680 120.279 119.600 -0.002 0.000 2.175 307 M HA 0.069 4.549 4.480 -0.000 0.000 0.264 307 M C 2.193 178.490 176.300 -0.005 0.000 1.063 307 M CA 0.792 56.090 55.300 -0.003 0.000 1.119 307 M CB -0.305 32.294 32.600 -0.003 0.000 1.377 307 M HN 0.086 nan 8.290 nan 0.000 0.415 308 E N 0.172 120.368 120.200 -0.006 0.000 2.401 308 E HA -0.123 4.227 4.350 -0.000 0.000 0.199 308 E C 1.990 178.583 176.600 -0.011 0.000 1.023 308 E CA 0.507 56.901 56.400 -0.009 0.000 0.859 308 E CB -0.453 29.241 29.700 -0.010 0.000 0.780 308 E HN 0.415 nan 8.360 nan 0.000 0.523 309 L N 1.255 122.473 121.223 -0.007 0.000 2.129 309 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 309 L C 2.027 178.891 176.870 -0.010 0.000 1.087 309 L CA 1.834 56.670 54.840 -0.007 0.000 0.757 309 L CB -0.388 41.670 42.059 -0.001 0.000 0.896 309 L HN 0.157 nan 8.230 nan 0.000 0.434 310 E N 0.434 120.628 120.200 -0.010 0.000 2.112 310 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 310 E C 1.139 177.729 176.600 -0.017 0.000 0.979 310 E CA 0.675 57.068 56.400 -0.011 0.000 0.814 310 E CB 0.151 29.846 29.700 -0.008 0.000 0.762 310 E HN 0.550 nan 8.360 nan 0.000 0.460 311 K N -0.071 120.319 120.400 -0.018 0.000 2.965 311 K HA 0.435 4.755 4.320 -0.000 0.000 0.216 311 K C -0.588 175.995 176.600 -0.029 0.000 1.164 311 K CA -0.234 56.039 56.287 -0.023 0.000 1.153 311 K CB 1.233 33.722 32.500 -0.019 0.000 1.045 311 K HN -0.068 nan 8.250 nan 0.000 0.460 312 A N 1.592 124.392 122.820 -0.033 0.000 2.350 312 A HA 0.238 4.558 4.320 -0.000 0.000 0.293 312 A C 0.148 177.694 177.584 -0.063 0.000 1.231 312 A CA -0.430 51.583 52.037 -0.041 0.000 0.883 312 A CB -0.013 18.965 19.000 -0.036 0.000 1.133 312 A HN 0.443 nan 8.150 nan 0.000 0.533 313 T N 2.306 116.821 114.554 -0.065 0.000 2.788 313 T HA 0.259 4.609 4.350 -0.000 0.000 0.287 313 T C 1.507 176.126 174.700 -0.135 0.000 1.007 313 T CA -0.575 61.472 62.100 -0.088 0.000 1.005 313 T CB 0.450 69.279 68.868 -0.065 0.000 1.012 313 T HN 0.426 nan 8.240 nan 0.000 0.530 314 L N 0.232 121.338 121.223 -0.195 0.000 2.456 314 L HA -0.065 4.275 4.340 -0.000 0.000 0.224 314 L C 2.488 179.249 176.870 -0.181 0.000 1.148 314 L CA 1.192 55.830 54.840 -0.336 0.000 0.825 314 L CB -0.643 41.142 42.059 -0.456 0.000 0.937 314 L HN 0.753 nan 8.230 nan 0.000 0.450 315 E N -0.089 120.057 120.200 -0.089 0.000 2.208 315 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 315 E C 1.241 177.833 176.600 -0.012 0.000 0.988 315 E CA 0.824 57.207 56.400 -0.027 0.000 0.828 315 E CB 0.074 29.762 29.700 -0.021 0.000 0.763 315 E HN 0.504 nan 8.360 nan 0.000 0.478 316 D N 0.292 120.673 120.400 -0.032 0.000 2.323 316 D HA -0.020 4.620 4.640 -0.000 0.000 0.209 316 D C 0.035 176.336 176.300 0.002 0.000 0.973 316 D CA 0.381 54.373 54.000 -0.015 0.000 0.874 316 D CB 0.285 41.071 40.800 -0.024 0.000 0.930 316 D HN 0.055 nan 8.370 nan 0.000 0.521 317 L N 1.368 122.586 121.223 -0.008 0.000 2.281 317 L HA 0.306 4.646 4.340 -0.000 0.000 0.285 317 L C 1.297 178.264 176.870 0.162 0.000 1.074 317 L CA -0.220 54.653 54.840 0.056 0.000 0.817 317 L CB 1.139 43.189 42.059 -0.014 0.000 1.168 317 L HN -0.182 nan 8.230 nan 0.000 0.434 318 G N 2.488 111.371 108.800 0.138 0.000 2.651 318 G HA2 0.403 4.363 3.960 -0.000 0.000 0.260 318 G HA3 0.403 4.363 3.960 -0.000 0.000 0.260 318 G C -0.765 174.235 174.900 0.167 0.000 1.216 318 G CA -0.235 44.941 45.100 0.127 0.000 0.913 318 G HN 0.583 nan 8.290 nan 0.000 0.535 319 Q N -1.484 118.365 119.800 0.082 0.000 2.377 319 Q HA 0.595 4.935 4.340 -0.000 0.000 0.279 319 Q C -1.033 174.948 176.000 -0.032 0.000 1.049 319 Q CA -0.830 54.964 55.803 -0.015 0.000 0.825 319 Q CB 2.164 30.848 28.738 -0.092 0.000 1.401 319 Q HN 0.911 nan 8.270 nan 0.000 0.404 320 A N 1.979 124.759 122.820 -0.067 0.000 2.527 320 A HA 0.429 4.749 4.320 -0.000 0.000 0.293 320 A C -0.308 177.236 177.584 -0.067 0.000 1.117 320 A CA -0.556 51.456 52.037 -0.043 0.000 0.723 320 A CB 1.720 20.712 19.000 -0.014 0.000 1.313 320 A HN 0.865 nan 8.150 nan 0.000 0.411 321 K N -0.449 119.924 120.400 -0.045 0.000 2.103 321 K HA 0.036 4.356 4.320 -0.000 0.000 0.204 321 K C 0.681 177.253 176.600 -0.046 0.000 1.052 321 K CA 1.290 57.548 56.287 -0.047 0.000 0.945 321 K CB 0.072 32.554 32.500 -0.030 0.000 0.722 321 K HN 0.614 nan 8.250 nan 0.000 0.443 322 R N -0.551 119.928 120.500 -0.034 0.000 2.664 322 R HA 0.291 4.631 4.340 -0.000 0.000 0.266 322 R C -2.126 174.161 176.300 -0.021 0.000 1.046 322 R CA -0.696 55.386 56.100 -0.030 0.000 0.885 322 R CB 2.012 32.297 30.300 -0.025 0.000 1.254 322 R HN -0.065 nan 8.270 nan 0.000 0.465 323 V N 3.142 123.043 119.914 -0.021 0.000 2.686 323 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 323 V C -0.963 175.120 176.094 -0.018 0.000 1.065 323 V CA -0.750 61.541 62.300 -0.016 0.000 0.894 323 V CB 2.199 34.019 31.823 -0.006 0.000 1.004 323 V HN 0.509 nan 8.190 nan 0.000 0.424 324 V N 5.699 125.597 119.914 -0.027 0.000 2.444 324 V HA 0.551 4.671 4.120 -0.000 0.000 0.294 324 V C -0.445 175.631 176.094 -0.030 0.000 1.022 324 V CA -0.398 61.890 62.300 -0.020 0.000 0.850 324 V CB 1.846 33.656 31.823 -0.022 0.000 0.992 324 V HN 0.723 nan 8.190 nan 0.000 0.426 325 I N 4.275 124.855 120.570 0.018 0.000 2.371 325 I HA 0.425 4.595 4.170 -0.000 0.000 0.282 325 I C 0.156 176.345 176.117 0.121 0.000 1.031 325 I CA -0.381 60.946 61.300 0.044 0.000 1.180 325 I CB 0.969 39.052 38.000 0.138 0.000 1.336 325 I HN 0.518 nan 8.210 nan 0.000 0.467 326 N N 4.392 123.097 118.700 0.008 0.000 2.332 326 N HA 0.224 4.964 4.740 -0.000 0.000 0.282 326 N C 1.130 176.563 175.510 -0.128 0.000 1.288 326 N CA -0.255 52.804 53.050 0.015 0.000 0.949 326 N CB 0.627 39.079 38.487 -0.058 0.000 1.108 326 N HN 0.364 nan 8.380 nan 0.000 0.542 327 K N -0.272 120.030 120.400 -0.163 0.000 2.063 327 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 327 K C -0.160 176.171 176.600 -0.449 0.000 1.048 327 K CA 1.958 58.001 56.287 -0.408 0.000 0.928 327 K CB -0.192 32.211 32.500 -0.162 0.000 0.713 327 K HN 0.685 nan 8.250 nan 0.000 0.442 328 D N -1.045 119.200 120.400 -0.258 0.000 2.636 328 D HA 0.046 4.686 4.640 -0.000 0.000 0.270 328 D C -0.929 175.276 176.300 -0.159 0.000 1.430 328 D CA -0.441 53.443 54.000 -0.193 0.000 0.796 328 D CB 0.796 41.520 40.800 -0.126 0.000 1.117 328 D HN -0.152 nan 8.370 nan 0.000 0.480 329 T N -1.207 113.234 114.554 -0.189 0.000 3.032 329 T HA 0.551 4.901 4.350 -0.000 0.000 0.312 329 T C -0.716 173.822 174.700 -0.270 0.000 1.078 329 T CA -0.685 61.291 62.100 -0.207 0.000 1.028 329 T CB 1.907 70.684 68.868 -0.152 0.000 1.091 329 T HN -0.119 nan 8.240 nan 0.000 0.457 330 T N 2.223 116.488 114.554 -0.481 0.000 2.812 330 T HA 0.651 5.001 4.350 -0.000 0.000 0.282 330 T C -0.432 173.952 174.700 -0.526 0.000 0.990 330 T CA -0.525 61.251 62.100 -0.541 0.000 0.960 330 T CB 1.615 69.999 68.868 -0.807 0.000 0.948 330 T HN 0.732 nan 8.240 nan 0.000 0.438 331 T N 3.935 118.340 114.554 -0.248 0.000 2.809 331 T HA 0.594 4.944 4.350 -0.000 0.000 0.284 331 T C -0.401 174.267 174.700 -0.053 0.000 0.992 331 T CA -0.679 61.342 62.100 -0.132 0.000 0.957 331 T CB 0.051 68.870 68.868 -0.082 0.000 0.942 331 T HN 0.477 nan 8.240 nan 0.000 0.439 332 I N 6.784 127.360 120.570 0.009 0.000 2.291 332 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 332 I C 0.060 176.193 176.117 0.026 0.000 1.064 332 I CA -0.541 60.784 61.300 0.042 0.000 1.269 332 I CB 0.765 38.827 38.000 0.104 0.000 1.418 332 I HN 0.525 nan 8.210 nan 0.000 0.485 333 I N 6.139 126.714 120.570 0.007 0.000 2.325 333 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 333 I C 0.304 176.421 176.117 0.000 0.000 1.019 333 I CA -0.247 61.055 61.300 0.002 0.000 1.302 333 I CB 0.576 38.571 38.000 -0.007 0.000 1.401 333 I HN 0.669 nan 8.210 nan 0.000 0.485 334 D N 5.279 125.681 120.400 0.004 0.000 4.028 334 D HA -0.120 4.520 4.640 -0.000 0.000 0.233 334 D C -0.084 176.217 176.300 0.001 0.000 1.080 334 D CA 0.621 54.622 54.000 0.001 0.000 1.181 334 D CB 0.116 40.912 40.800 -0.006 0.000 0.815 334 D HN 0.820 nan 8.370 nan 0.000 0.401 335 G N 1.605 110.411 108.800 0.009 0.000 2.476 335 G HA2 0.513 4.473 3.960 -0.000 0.000 0.286 335 G HA3 0.513 4.473 3.960 -0.000 0.000 0.286 335 G C 0.253 175.157 174.900 0.007 0.000 1.177 335 G CA -0.523 44.584 45.100 0.012 0.000 0.870 335 G HN 0.342 nan 8.290 nan 0.000 0.528 336 V N 1.462 121.381 119.914 0.008 0.000 2.304 336 V HA 0.640 4.760 4.120 -0.000 0.000 0.262 336 V C 0.945 177.049 176.094 0.017 0.000 1.061 336 V CA 0.629 62.934 62.300 0.009 0.000 0.872 336 V CB 0.392 32.220 31.823 0.007 0.000 1.077 336 V HN 1.355 nan 8.190 nan 0.000 0.480 337 G N 3.264 112.072 108.800 0.014 0.000 4.112 337 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.223 337 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.223 337 G C -0.181 174.725 174.900 0.011 0.000 0.883 337 G CA -0.721 44.388 45.100 0.015 0.000 1.195 337 G HN 0.585 nan 8.290 nan 0.000 0.730 338 E N 0.573 120.779 120.200 0.010 0.000 2.461 338 E HA 0.304 4.654 4.350 -0.000 0.000 0.263 338 E C 0.961 177.566 176.600 0.007 0.000 1.143 338 E CA 0.819 57.224 56.400 0.008 0.000 0.994 338 E CB 0.721 30.425 29.700 0.006 0.000 0.973 338 E HN 0.458 nan 8.360 nan 0.000 0.457 339 E N 0.057 120.261 120.200 0.007 0.000 3.289 339 E HA -0.443 3.907 4.350 -0.000 0.000 0.386 339 E C 1.368 177.972 176.600 0.005 0.000 1.526 339 E CA 1.223 57.626 56.400 0.006 0.000 1.519 339 E CB -1.114 28.588 29.700 0.005 0.000 1.657 339 E HN 0.602 nan 8.360 nan 0.000 0.479 340 A N 0.276 123.099 122.820 0.005 0.000 1.853 340 A HA -0.394 3.926 4.320 -0.000 0.000 0.255 340 A C 2.314 179.901 177.584 0.005 0.000 2.273 340 A CA 4.952 56.991 52.037 0.005 0.000 0.797 340 A CB -1.742 17.261 19.000 0.005 0.000 0.844 340 A HN 1.120 nan 8.150 nan 0.000 0.520 341 A N -0.889 121.935 122.820 0.006 0.000 1.845 341 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 341 A C 2.201 179.788 177.584 0.005 0.000 1.195 341 A CA 1.763 53.804 52.037 0.006 0.000 0.616 341 A CB -0.725 18.280 19.000 0.008 0.000 0.832 341 A HN 0.631 nan 8.150 nan 0.000 0.443 342 I N -0.966 119.608 120.570 0.007 0.000 2.226 342 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 342 I C 2.758 178.878 176.117 0.005 0.000 1.100 342 I CA 1.751 63.055 61.300 0.007 0.000 1.374 342 I CB -0.342 37.663 38.000 0.009 0.000 1.057 342 I HN 0.340 nan 8.210 nan 0.000 0.413 343 Q N 1.182 120.985 119.800 0.005 0.000 2.170 343 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 343 Q C 2.120 178.122 176.000 0.003 0.000 0.976 343 Q CA 1.888 57.694 55.803 0.004 0.000 0.858 343 Q CB -0.625 28.115 28.738 0.004 0.000 0.907 343 Q HN 0.501 nan 8.270 nan 0.000 0.433 344 G N -0.445 108.356 108.800 0.002 0.000 2.403 344 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 344 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 344 G C 1.568 176.468 174.900 0.000 0.000 1.154 344 G CA 0.681 45.782 45.100 0.001 0.000 0.784 344 G HN 0.255 nan 8.290 nan 0.000 0.538 345 R N 0.256 120.756 120.500 0.000 0.000 2.081 345 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 345 R C 2.594 178.894 176.300 -0.001 0.000 1.131 345 R CA 1.211 57.310 56.100 -0.001 0.000 0.960 345 R CB -0.847 29.453 30.300 -0.001 0.000 0.856 345 R HN 0.215 nan 8.270 nan 0.000 0.436 346 V N 0.589 120.504 119.914 0.000 0.000 2.407 346 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 346 V C 2.290 178.384 176.094 -0.000 0.000 1.055 346 V CA 1.845 64.145 62.300 0.001 0.000 1.049 346 V CB -0.845 30.979 31.823 0.003 0.000 0.662 346 V HN 0.512 nan 8.190 nan 0.000 0.455 347 A N -0.812 122.008 122.820 -0.000 0.000 1.933 347 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 347 A C 2.184 179.767 177.584 -0.001 0.000 1.175 347 A CA 1.877 53.914 52.037 -0.000 0.000 0.628 347 A CB -0.389 18.611 19.000 0.000 0.000 0.814 347 A HN 0.637 nan 8.150 nan 0.000 0.444 348 Q N -0.476 119.323 119.800 -0.002 0.000 2.016 348 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 348 Q C 2.070 178.068 176.000 -0.004 0.000 0.978 348 Q CA 1.617 57.418 55.803 -0.003 0.000 0.833 348 Q CB -0.334 28.402 28.738 -0.004 0.000 0.895 348 Q HN 0.741 nan 8.270 nan 0.000 0.427 349 I N 0.380 120.948 120.570 -0.004 0.000 2.361 349 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 349 I C 2.548 178.663 176.117 -0.004 0.000 1.133 349 I CA 0.951 62.248 61.300 -0.005 0.000 1.413 349 I CB -0.293 37.703 38.000 -0.006 0.000 1.073 349 I HN 0.140 nan 8.210 nan 0.000 0.424 350 R N 0.752 121.250 120.500 -0.002 0.000 2.189 350 R HA -0.144 4.196 4.340 -0.000 0.000 0.223 350 R C 2.245 178.544 176.300 -0.001 0.000 1.092 350 R CA 0.982 57.081 56.100 -0.002 0.000 0.989 350 R CB -0.013 30.286 30.300 -0.001 0.000 0.876 350 R HN 0.376 nan 8.270 nan 0.000 0.457 351 Q N -0.498 119.301 119.800 -0.001 0.000 2.408 351 Q HA -0.035 4.305 4.340 -0.000 0.000 0.205 351 Q C 1.293 177.293 176.000 -0.001 0.000 0.919 351 Q CA 0.360 56.162 55.803 -0.001 0.000 0.932 351 Q CB 0.553 29.290 28.738 -0.001 0.000 1.058 351 Q HN 0.408 nan 8.270 nan 0.000 0.517 352 Q N 0.483 120.282 119.800 -0.002 0.000 2.123 352 Q HA -0.113 4.227 4.340 -0.000 0.000 0.199 352 Q C 2.220 178.220 176.000 0.000 0.000 0.966 352 Q CA 1.151 56.953 55.803 -0.001 0.000 0.845 352 Q CB -0.311 28.425 28.738 -0.003 0.000 0.907 352 Q HN 0.579 nan 8.270 nan 0.000 0.439 353 I N -1.081 119.489 120.570 -0.000 0.000 2.454 353 I HA -0.168 4.002 4.170 -0.000 0.000 0.254 353 I C 1.621 177.740 176.117 0.003 0.000 1.156 353 I CA 1.260 62.560 61.300 0.001 0.000 1.433 353 I CB -0.312 37.687 38.000 -0.001 0.000 1.082 353 I HN -0.085 nan 8.210 nan 0.000 0.432 354 E N 1.933 122.134 120.200 0.002 0.000 2.106 354 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 354 E C 0.681 177.283 176.600 0.003 0.000 0.984 354 E CA 0.839 57.241 56.400 0.002 0.000 0.806 354 E CB -0.323 29.378 29.700 0.001 0.000 0.750 354 E HN 0.711 nan 8.360 nan 0.000 0.458 355 E N 1.492 121.694 120.200 0.003 0.000 1.858 355 E HA 0.236 4.586 4.350 -0.000 0.000 0.278 355 E C -0.444 176.159 176.600 0.006 0.000 1.172 355 E CA -0.375 56.027 56.400 0.004 0.000 1.127 355 E CB 0.040 29.741 29.700 0.002 0.000 1.084 355 E HN 0.085 nan 8.360 nan 0.000 0.455 356 A N 2.870 125.694 122.820 0.007 0.000 2.537 356 A HA 0.097 4.417 4.320 -0.000 0.000 0.260 356 A C 1.041 178.632 177.584 0.012 0.000 1.082 356 A CA 0.297 52.340 52.037 0.010 0.000 0.765 356 A CB -0.066 18.939 19.000 0.009 0.000 1.019 356 A HN 0.607 nan 8.150 nan 0.000 0.507 357 T N -0.023 114.541 114.554 0.017 0.000 2.977 357 T HA 0.380 4.730 4.350 -0.000 0.000 0.152 357 T C 0.595 175.311 174.700 0.027 0.000 0.867 357 T CA 0.444 62.554 62.100 0.018 0.000 0.917 357 T CB 0.002 68.880 68.868 0.017 0.000 2.051 357 T HN 0.456 nan 8.240 nan 0.000 0.350 358 S N 1.658 117.382 115.700 0.041 0.000 2.565 358 S HA 0.410 4.880 4.470 -0.000 0.000 0.290 358 S C 0.453 175.103 174.600 0.084 0.000 1.150 358 S CA -0.483 57.754 58.200 0.062 0.000 1.058 358 S CB 1.517 64.762 63.200 0.075 0.000 1.032 358 S HN 0.599 nan 8.310 nan 0.000 0.510 359 D N 0.356 120.811 120.400 0.092 0.000 2.263 359 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 359 D C 1.242 177.601 176.300 0.097 0.000 0.971 359 D CA 1.254 55.301 54.000 0.078 0.000 0.867 359 D CB -0.018 40.825 40.800 0.072 0.000 0.929 359 D HN 0.634 nan 8.370 nan 0.000 0.492 360 Y N 1.153 121.455 120.300 0.004 0.000 2.114 360 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 360 Y C 2.047 177.948 175.900 0.002 0.000 1.143 360 Y CA 1.804 59.907 58.100 0.006 0.000 1.135 360 Y CB -0.207 38.257 38.460 0.007 0.000 0.980 360 Y HN 0.004 nan 8.280 nan 0.000 0.499 361 D N -0.380 120.120 120.400 0.167 0.000 2.106 361 D HA -0.219 4.421 4.640 -0.000 0.000 0.191 361 D C 2.245 178.556 176.300 0.019 0.000 0.997 361 D CA 1.629 55.676 54.000 0.079 0.000 0.834 361 D CB -0.325 40.512 40.800 0.061 0.000 0.956 361 D HN 0.369 nan 8.370 nan 0.000 0.448 362 R N 0.559 121.069 120.500 0.015 0.000 2.105 362 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 362 R C 2.180 178.463 176.300 -0.029 0.000 1.135 362 R CA 0.919 57.017 56.100 -0.004 0.000 0.967 362 R CB -0.022 30.280 30.300 0.002 0.000 0.861 362 R HN 0.242 nan 8.270 nan 0.000 0.442 363 E N 0.673 120.836 120.200 -0.061 0.000 2.047 363 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 363 E C 1.869 178.415 176.600 -0.091 0.000 0.987 363 E CA 0.988 57.329 56.400 -0.098 0.000 0.799 363 E CB -0.054 29.534 29.700 -0.187 0.000 0.752 363 E HN 0.180 nan 8.360 nan 0.000 0.449 364 K N 0.728 121.068 120.400 -0.099 0.000 2.097 364 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 364 K C 2.390 178.971 176.600 -0.032 0.000 1.049 364 K CA 0.555 56.804 56.287 -0.063 0.000 0.933 364 K CB -0.366 32.108 32.500 -0.043 0.000 0.717 364 K HN 0.183 nan 8.250 nan 0.000 0.442 365 L N 0.966 122.174 121.223 -0.024 0.000 2.156 365 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 365 L C 2.513 179.374 176.870 -0.014 0.000 1.095 365 L CA 0.829 55.659 54.840 -0.015 0.000 0.770 365 L CB -0.343 41.710 42.059 -0.010 0.000 0.914 365 L HN 0.114 nan 8.230 nan 0.000 0.439 366 Q N 0.286 120.075 119.800 -0.019 0.000 2.167 366 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 366 Q C 1.994 177.987 176.000 -0.012 0.000 0.970 366 Q CA 1.306 57.100 55.803 -0.015 0.000 0.855 366 Q CB -0.031 28.695 28.738 -0.020 0.000 0.911 366 Q HN 0.603 nan 8.270 nan 0.000 0.438 367 E N 0.016 120.207 120.200 -0.015 0.000 2.106 367 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 367 E C 2.092 178.695 176.600 0.005 0.000 0.984 367 E CA 0.479 56.876 56.400 -0.005 0.000 0.806 367 E CB 0.050 29.746 29.700 -0.006 0.000 0.750 367 E HN 0.261 nan 8.360 nan 0.000 0.458 368 R N 0.535 121.035 120.500 -0.001 0.000 2.066 368 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 368 R C 2.685 178.988 176.300 0.005 0.000 1.131 368 R CA 1.577 57.678 56.100 0.002 0.000 0.955 368 R CB -0.608 29.687 30.300 -0.007 0.000 0.851 368 R HN 0.183 nan 8.270 nan 0.000 0.432 369 V N -1.311 118.604 119.914 0.001 0.000 2.626 369 V HA -0.043 4.077 4.120 -0.000 0.000 0.252 369 V C 2.306 178.404 176.094 0.007 0.000 1.067 369 V CA 1.649 63.951 62.300 0.003 0.000 1.081 369 V CB -0.887 30.936 31.823 0.000 0.000 0.686 369 V HN 0.228 nan 8.190 nan 0.000 0.468 370 A N 0.466 123.291 122.820 0.008 0.000 1.969 370 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 370 A C 2.350 179.945 177.584 0.018 0.000 1.169 370 A CA 1.864 53.908 52.037 0.011 0.000 0.635 370 A CB -0.439 18.566 19.000 0.009 0.000 0.810 370 A HN 0.595 nan 8.150 nan 0.000 0.445 371 K N -1.023 119.392 120.400 0.024 0.000 2.062 371 K HA 0.063 4.383 4.320 -0.000 0.000 0.205 371 K C 0.242 176.862 176.600 0.034 0.000 1.051 371 K CA 0.324 56.633 56.287 0.037 0.000 0.941 371 K CB -0.307 32.223 32.500 0.050 0.000 0.719 371 K HN 0.300 nan 8.250 nan 0.000 0.440 376 V N 0.639 120.559 119.914 0.010 0.000 2.448 376 V HA 0.680 4.800 4.120 -0.000 0.000 0.295 376 V C 0.639 176.738 176.094 0.008 0.000 1.025 376 V CA -0.327 61.979 62.300 0.011 0.000 0.859 376 V CB 1.294 33.124 31.823 0.012 0.000 0.988 376 V HN 1.435 nan 8.190 nan 0.000 0.431 377 A N 5.091 127.916 122.820 0.008 0.000 2.376 377 A HA 0.556 4.876 4.320 -0.000 0.000 0.298 377 A C -0.148 177.439 177.584 0.006 0.000 1.271 377 A CA -0.212 51.828 52.037 0.006 0.000 0.926 377 A CB 0.078 19.082 19.000 0.006 0.000 1.141 377 A HN 0.703 nan 8.150 nan 0.000 0.539 378 V N 5.650 125.567 119.914 0.005 0.000 2.372 378 V HA 0.136 4.256 4.120 -0.000 0.000 0.261 378 V C 0.246 176.342 176.094 0.003 0.000 1.055 378 V CA 0.119 62.421 62.300 0.004 0.000 0.930 378 V CB 0.247 32.071 31.823 0.002 0.000 1.031 378 V HN 0.700 nan 8.190 nan 0.000 0.479 379 I N 6.194 126.766 120.570 0.003 0.000 2.312 379 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 379 I C 0.346 176.464 176.117 0.002 0.000 1.031 379 I CA -0.264 61.038 61.300 0.003 0.000 1.293 379 I CB 0.731 38.734 38.000 0.005 0.000 1.403 379 I HN 0.506 nan 8.210 nan 0.000 0.484 380 K N 7.041 127.441 120.400 0.001 0.000 2.334 380 K HA 0.348 4.668 4.320 -0.000 0.000 0.265 380 K C -0.269 176.331 176.600 -0.000 0.000 1.039 380 K CA -0.660 55.627 56.287 -0.000 0.000 0.920 380 K CB 1.589 34.089 32.500 -0.001 0.000 1.160 380 K HN 0.523 nan 8.250 nan 0.000 0.451 381 V N 0.138 120.052 119.914 -0.000 0.000 3.209 381 V HA 0.101 4.221 4.120 -0.000 0.000 0.305 381 V C 0.836 176.930 176.094 -0.001 0.000 1.127 381 V CA -0.446 61.853 62.300 -0.001 0.000 1.235 381 V CB 0.103 31.925 31.823 -0.001 0.000 0.987 381 V HN 0.790 nan 8.190 nan 0.000 0.499 382 G N 2.477 111.276 108.800 -0.001 0.000 2.335 382 G HA2 0.466 4.426 3.960 -0.000 0.000 0.268 382 G HA3 0.466 4.426 3.960 -0.000 0.000 0.268 382 G C 0.408 175.306 174.900 -0.002 0.000 1.228 382 G CA -0.054 45.045 45.100 -0.002 0.000 0.968 382 G HN 1.806 nan 8.290 nan 0.000 0.459 383 A N 2.934 125.753 122.820 -0.002 0.000 2.906 383 A HA 0.561 4.881 4.320 -0.000 0.000 0.289 383 A C 1.046 178.629 177.584 -0.003 0.000 1.675 383 A CA 0.227 52.263 52.037 -0.003 0.000 1.372 383 A CB -0.284 18.715 19.000 -0.003 0.000 1.091 383 A HN 1.465 nan 8.150 nan 0.000 0.579 384 A N 3.357 126.175 122.820 -0.003 0.000 2.478 384 A HA 0.531 4.851 4.320 -0.000 0.000 0.327 384 A C 1.249 178.831 177.584 -0.003 0.000 1.431 384 A CA 0.246 52.281 52.037 -0.003 0.000 1.014 384 A CB -0.850 18.148 19.000 -0.003 0.000 1.143 384 A HN 2.170 nan 8.150 nan 0.000 0.532 385 T N -0.766 113.786 114.554 -0.003 0.000 6.387 385 T HA -0.336 4.014 4.350 -0.000 0.000 0.290 385 T C 0.474 175.172 174.700 -0.003 0.000 1.901 385 T CA 1.915 64.013 62.100 -0.003 0.000 3.035 385 T CB -2.471 66.395 68.868 -0.003 0.000 1.917 385 T HN 1.382 nan 8.240 nan 0.000 1.121 386 E N -1.679 118.519 120.200 -0.003 0.000 3.680 386 E HA -0.251 4.099 4.350 -0.000 0.000 0.309 386 E C 1.204 177.802 176.600 -0.004 0.000 0.793 386 E CA 1.362 57.760 56.400 -0.003 0.000 1.083 386 E CB -1.754 27.945 29.700 -0.003 0.000 1.548 386 E HN 0.692 nan 8.360 nan 0.000 0.456 387 V N -0.131 119.781 119.914 -0.004 0.000 2.788 387 V HA -0.008 4.112 4.120 -0.000 0.000 0.241 387 V C 1.856 177.947 176.094 -0.004 0.000 1.083 387 V CA 1.175 63.473 62.300 -0.004 0.000 1.103 387 V CB -0.028 31.793 31.823 -0.004 0.000 0.800 387 V HN 0.103 nan 8.190 nan 0.000 0.476 388 E N -0.040 120.157 120.200 -0.004 0.000 2.427 388 E HA -0.014 4.336 4.350 -0.000 0.000 0.196 388 E C 2.087 178.685 176.600 -0.004 0.000 1.028 388 E CA 0.528 56.925 56.400 -0.004 0.000 0.864 388 E CB -0.133 29.565 29.700 -0.004 0.000 0.813 388 E HN 0.432 nan 8.360 nan 0.000 0.514 389 M N 0.461 120.059 119.600 -0.004 0.000 2.149 389 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 389 M C 1.666 177.964 176.300 -0.004 0.000 1.064 389 M CA 1.350 56.648 55.300 -0.003 0.000 1.102 389 M CB -0.252 32.346 32.600 -0.004 0.000 1.369 389 M HN -0.092 nan 8.290 nan 0.000 0.408 390 K N 0.039 120.436 120.400 -0.004 0.000 2.103 390 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 390 K C 1.763 178.360 176.600 -0.005 0.000 1.052 390 K CA 1.094 57.378 56.287 -0.005 0.000 0.945 390 K CB -0.280 32.217 32.500 -0.005 0.000 0.722 390 K HN 0.205 nan 8.250 nan 0.000 0.443 391 E N 1.075 121.272 120.200 -0.004 0.000 2.046 391 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 391 E C 1.798 178.397 176.600 -0.003 0.000 0.982 391 E CA 1.502 57.900 56.400 -0.004 0.000 0.800 391 E CB -0.117 29.580 29.700 -0.004 0.000 0.756 391 E HN 0.022 nan 8.360 nan 0.000 0.449 392 K N 0.965 121.363 120.400 -0.003 0.000 2.097 392 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 392 K C 2.110 178.710 176.600 -0.001 0.000 1.049 392 K CA 1.773 58.059 56.287 -0.001 0.000 0.933 392 K CB -0.249 32.250 32.500 -0.002 0.000 0.717 392 K HN 0.115 nan 8.250 nan 0.000 0.442 393 K N -0.504 119.895 120.400 -0.002 0.000 2.026 393 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 393 K C 1.958 178.557 176.600 -0.001 0.000 1.048 393 K CA 1.315 57.601 56.287 -0.002 0.000 0.929 393 K CB -0.294 32.203 32.500 -0.004 0.000 0.713 393 K HN 0.199 nan 8.250 nan 0.000 0.439 394 A N 1.704 124.522 122.820 -0.003 0.000 1.908 394 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 394 A C 2.170 179.754 177.584 0.001 0.000 1.181 394 A CA 1.485 53.519 52.037 -0.004 0.000 0.627 394 A CB -0.616 18.380 19.000 -0.006 0.000 0.818 394 A HN 0.330 nan 8.150 nan 0.000 0.445 395 R N -0.217 120.284 120.500 0.002 0.000 2.096 395 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 395 R C 1.901 178.208 176.300 0.011 0.000 1.127 395 R CA 1.804 57.908 56.100 0.006 0.000 0.968 395 R CB -0.369 29.933 30.300 0.003 0.000 0.861 395 R HN 0.372 nan 8.270 nan 0.000 0.440 396 V N 1.995 121.915 119.914 0.009 0.000 2.379 396 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 396 V C 2.265 178.372 176.094 0.020 0.000 1.044 396 V CA 2.141 64.448 62.300 0.012 0.000 1.036 396 V CB -0.516 31.312 31.823 0.008 0.000 0.664 396 V HN 0.529 nan 8.190 nan 0.000 0.453 397 E N 0.304 120.515 120.200 0.017 0.000 2.150 397 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 397 E C 1.482 178.110 176.600 0.047 0.000 0.985 397 E CA 1.627 58.042 56.400 0.024 0.000 0.814 397 E CB -0.375 29.328 29.700 0.005 0.000 0.752 397 E HN 0.534 nan 8.360 nan 0.000 0.466 398 D N 1.492 121.915 120.400 0.038 0.000 2.123 398 D HA -0.033 4.607 4.640 -0.000 0.000 0.200 398 D C 1.987 178.341 176.300 0.089 0.000 0.976 398 D CA 1.719 55.756 54.000 0.062 0.000 0.831 398 D CB -0.167 40.654 40.800 0.035 0.000 0.974 398 D HN 0.339 nan 8.370 nan 0.000 0.469 399 A N 0.231 123.083 122.820 0.054 0.000 1.929 399 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 399 A C 2.013 179.620 177.584 0.039 0.000 1.176 399 A CA 0.722 52.782 52.037 0.039 0.000 0.628 399 A CB -0.584 18.430 19.000 0.023 0.000 0.816 399 A HN 0.241 nan 8.150 nan 0.000 0.444 400 L N -0.473 120.780 121.223 0.050 0.000 1.994 400 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 400 L C 2.398 179.304 176.870 0.061 0.000 1.071 400 L CA 2.731 57.598 54.840 0.046 0.000 0.745 400 L CB -0.912 41.174 42.059 0.047 0.000 0.892 400 L HN 0.647 nan 8.230 nan 0.000 0.431 401 H N -0.466 118.604 119.070 -0.000 0.000 2.352 401 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 401 H C 1.832 177.163 175.328 0.004 0.000 1.097 401 H CA 1.653 57.701 56.048 0.001 0.000 1.311 401 H CB 0.253 30.014 29.762 -0.001 0.000 1.377 401 H HN 0.496 nan 8.280 nan 0.000 0.504 402 A N 0.067 122.840 122.820 -0.080 0.000 1.930 402 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 402 A C 2.602 180.126 177.584 -0.100 0.000 1.175 402 A CA 1.721 53.686 52.037 -0.120 0.000 0.627 402 A CB -0.826 18.168 19.000 -0.010 0.000 0.815 402 A HN 0.522 nan 8.150 nan 0.000 0.443 403 T N -0.129 114.392 114.554 -0.054 0.000 2.777 403 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 403 T C 2.029 176.697 174.700 -0.053 0.000 1.040 403 T CA 1.405 63.481 62.100 -0.040 0.000 1.141 403 T CB -0.231 68.628 68.868 -0.016 0.000 0.868 403 T HN 0.514 nan 8.240 nan 0.000 0.444 404 R N 1.183 121.644 120.500 -0.064 0.000 2.096 404 R HA 0.045 4.385 4.340 -0.000 0.000 0.235 404 R C 2.787 179.038 176.300 -0.081 0.000 1.127 404 R CA 1.267 57.332 56.100 -0.059 0.000 0.968 404 R CB -0.466 29.808 30.300 -0.043 0.000 0.861 404 R HN 0.358 nan 8.270 nan 0.000 0.440 405 A N 1.314 124.050 122.820 -0.141 0.000 1.930 405 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 405 A C 2.351 179.887 177.584 -0.079 0.000 1.175 405 A CA 1.490 53.448 52.037 -0.132 0.000 0.627 405 A CB -0.420 18.455 19.000 -0.209 0.000 0.815 405 A HN 0.376 nan 8.150 nan 0.000 0.443 406 A N -0.646 122.132 122.820 -0.069 0.000 1.968 406 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 406 A C 2.171 179.736 177.584 -0.033 0.000 1.169 406 A CA 1.523 53.534 52.037 -0.043 0.000 0.638 406 A CB -0.692 18.287 19.000 -0.036 0.000 0.812 406 A HN 0.326 nan 8.150 nan 0.000 0.446 407 V N 1.285 121.179 119.914 -0.033 0.000 2.358 407 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 407 V C 1.525 177.606 176.094 -0.022 0.000 1.047 407 V CA 1.715 64.001 62.300 -0.024 0.000 1.035 407 V CB -0.914 30.896 31.823 -0.021 0.000 0.658 407 V HN 0.858 nan 8.190 nan 0.000 0.452 412 V N -0.559 119.360 119.914 0.007 0.000 3.141 412 V HA 1.067 5.187 4.120 -0.000 0.000 0.312 412 V C 0.643 176.744 176.094 0.012 0.000 1.157 412 V CA -0.630 61.677 62.300 0.011 0.000 1.041 412 V CB 1.495 33.325 31.823 0.012 0.000 1.071 412 V HN 2.604 nan 8.190 nan 0.000 0.441 413 A N 1.073 123.902 122.820 0.016 0.000 2.524 413 A HA 0.632 4.952 4.320 -0.000 0.000 0.250 413 A C 0.888 178.479 177.584 0.012 0.000 1.078 413 A CA 0.612 52.658 52.037 0.015 0.000 0.761 413 A CB -0.579 18.436 19.000 0.025 0.000 1.012 413 A HN 1.918 nan 8.150 nan 0.000 0.500 414 G N 0.822 109.625 108.800 0.005 0.000 2.516 414 G HA2 0.508 4.468 3.960 -0.000 0.000 0.276 414 G HA3 0.508 4.468 3.960 -0.000 0.000 0.276 414 G C 1.178 176.081 174.900 0.005 0.000 1.390 414 G CA -0.012 45.090 45.100 0.003 0.000 1.050 414 G HN 2.254 nan 8.290 nan 0.000 0.519 415 G N -2.298 106.505 108.800 0.005 0.000 2.168 415 G HA2 0.204 4.164 3.960 -0.000 0.000 0.257 415 G HA3 0.204 4.164 3.960 -0.000 0.000 0.257 415 G C 1.515 176.432 174.900 0.027 0.000 0.997 415 G CA 1.138 46.246 45.100 0.014 0.000 0.708 415 G HN 2.514 nan 8.290 nan 0.000 0.520 416 G N -2.244 106.570 108.800 0.023 0.000 2.155 416 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.257 416 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.257 416 G C 1.815 176.733 174.900 0.031 0.000 0.983 416 G CA 1.948 47.063 45.100 0.026 0.000 0.676 416 G HN 2.227 nan 8.290 nan 0.000 0.528 417 V N -2.595 117.339 119.914 0.034 0.000 2.719 417 V HA 0.433 4.553 4.120 -0.000 0.000 0.252 417 V C 2.760 178.878 176.094 0.041 0.000 1.065 417 V CA 1.742 64.068 62.300 0.043 0.000 1.086 417 V CB -0.700 31.151 31.823 0.046 0.000 0.700 417 V HN 1.298 nan 8.190 nan 0.000 0.467 418 A N 1.190 124.029 122.820 0.032 0.000 1.858 418 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 418 A C 2.237 179.836 177.584 0.026 0.000 1.190 418 A CA 2.277 54.331 52.037 0.028 0.000 0.617 418 A CB -0.775 18.238 19.000 0.021 0.000 0.827 418 A HN 0.567 nan 8.150 nan 0.000 0.443 419 L N -0.594 120.643 121.223 0.024 0.000 2.083 419 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 419 L C 2.475 179.359 176.870 0.024 0.000 1.083 419 L CA 1.049 55.902 54.840 0.021 0.000 0.752 419 L CB -0.444 41.627 42.059 0.020 0.000 0.899 419 L HN 0.397 nan 8.230 nan 0.000 0.433 420 I N -0.542 120.046 120.570 0.030 0.000 2.252 420 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 420 I C 2.818 178.956 176.117 0.036 0.000 1.102 420 I CA 1.091 62.411 61.300 0.034 0.000 1.385 420 I CB -0.270 37.756 38.000 0.043 0.000 1.064 420 I HN 0.264 nan 8.210 nan 0.000 0.414 421 R N 0.639 121.163 120.500 0.040 0.000 2.115 421 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 421 R C 2.175 178.492 176.300 0.028 0.000 1.111 421 R CA 1.129 57.253 56.100 0.039 0.000 0.976 421 R CB 0.042 30.369 30.300 0.045 0.000 0.870 421 R HN 0.160 nan 8.270 nan 0.000 0.445 422 V N 0.761 120.689 119.914 0.023 0.000 2.453 422 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 422 V C 2.388 178.491 176.094 0.015 0.000 1.048 422 V CA 1.716 64.026 62.300 0.017 0.000 1.049 422 V CB -0.376 31.456 31.823 0.014 0.000 0.672 422 V HN 0.490 nan 8.190 nan 0.000 0.457 423 A N -0.354 122.476 122.820 0.017 0.000 1.969 423 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 423 A C 2.448 180.040 177.584 0.014 0.000 1.169 423 A CA 1.982 54.027 52.037 0.015 0.000 0.635 423 A CB -0.508 18.501 19.000 0.016 0.000 0.810 423 A HN 0.509 nan 8.150 nan 0.000 0.445 424 S N -0.004 115.706 115.700 0.018 0.000 2.383 424 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 424 S C 1.926 176.533 174.600 0.012 0.000 1.026 424 S CA 1.210 59.419 58.200 0.016 0.000 0.981 424 S CB -0.111 63.101 63.200 0.021 0.000 0.818 424 S HN 0.514 nan 8.310 nan 0.000 0.472 425 K N 1.565 121.972 120.400 0.012 0.000 2.097 425 K HA 0.107 4.427 4.320 -0.000 0.000 0.205 425 K C 1.478 178.083 176.600 0.007 0.000 1.050 425 K CA 0.738 57.030 56.287 0.009 0.000 0.938 425 K CB -0.549 31.957 32.500 0.010 0.000 0.718 425 K HN 0.401 nan 8.250 nan 0.000 0.442 426 L N 1.001 122.228 121.223 0.007 0.000 2.660 426 L HA 0.148 4.488 4.340 -0.000 0.000 0.238 426 L C 1.894 178.768 176.870 0.006 0.000 1.161 426 L CA -0.190 54.653 54.840 0.006 0.000 0.937 426 L CB -0.546 41.516 42.059 0.005 0.000 1.122 426 L HN -0.021 nan 8.230 nan 0.000 0.435 427 A N -0.083 122.740 122.820 0.006 0.000 2.070 427 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 427 A C 1.682 179.268 177.584 0.004 0.000 1.159 427 A CA 1.311 53.351 52.037 0.005 0.000 0.656 427 A CB -0.163 18.841 19.000 0.005 0.000 0.800 427 A HN 0.416 nan 8.150 nan 0.000 0.453 428 D N -0.983 119.419 120.400 0.003 0.000 2.349 428 D HA 0.120 4.760 4.640 -0.000 0.000 0.214 428 D C 0.034 176.336 176.300 0.002 0.000 1.063 428 D CA -0.234 53.768 54.000 0.003 0.000 0.847 428 D CB 0.145 40.946 40.800 0.002 0.000 0.933 428 D HN 0.336 nan 8.370 nan 0.000 0.513 429 L N 2.267 123.491 121.223 0.003 0.000 2.462 429 L HA 0.063 4.403 4.340 -0.000 0.000 0.272 429 L C 0.096 176.967 176.870 0.002 0.000 1.166 429 L CA 0.534 55.375 54.840 0.002 0.000 0.880 429 L CB 0.129 42.190 42.059 0.003 0.000 1.142 429 L HN -0.239 nan 8.230 nan 0.000 0.473 430 R N 3.170 123.671 120.500 0.002 0.000 2.912 430 R HA 0.804 5.144 4.340 -0.000 0.000 0.262 430 R C -0.146 176.155 176.300 0.002 0.000 1.057 430 R CA -0.400 55.701 56.100 0.002 0.000 0.981 430 R CB 1.379 31.680 30.300 0.002 0.000 1.201 430 R HN 0.796 nan 8.270 nan 0.000 0.484 431 G N -0.625 108.176 108.800 0.002 0.000 3.251 431 G HA2 0.247 4.207 3.960 -0.000 0.000 0.248 431 G HA3 0.247 4.207 3.960 -0.000 0.000 0.248 431 G C -0.161 174.740 174.900 0.002 0.000 1.320 431 G CA -0.340 44.761 45.100 0.002 0.000 0.982 431 G HN 0.379 nan 8.290 nan 0.000 0.575 432 Q N -0.580 119.222 119.800 0.002 0.000 2.435 432 Q HA 0.104 4.444 4.340 -0.000 0.000 0.207 432 Q C 0.163 176.165 176.000 0.002 0.000 0.956 432 Q CA 0.993 56.797 55.803 0.002 0.000 0.917 432 Q CB -0.016 28.724 28.738 0.003 0.000 0.997 432 Q HN 0.607 nan 8.270 nan 0.000 0.497 433 N N -2.687 116.014 118.700 0.003 0.000 3.179 433 N HA 0.068 4.808 4.740 -0.000 0.000 0.250 433 N C -0.534 174.978 175.510 0.003 0.000 1.507 433 N CA -0.611 52.441 53.050 0.003 0.000 0.883 433 N CB 0.467 38.956 38.487 0.003 0.000 1.435 433 N HN -0.331 nan 8.380 nan 0.000 0.532 434 E N -0.291 119.911 120.200 0.003 0.000 2.051 434 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 434 E C 0.454 177.056 176.600 0.003 0.000 0.991 434 E CA 1.686 58.087 56.400 0.003 0.000 0.799 434 E CB -0.236 29.466 29.700 0.003 0.000 0.748 434 E HN 0.543 nan 8.360 nan 0.000 0.449 435 D N 0.403 120.806 120.400 0.004 0.000 2.144 435 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 435 D C 1.803 178.105 176.300 0.005 0.000 0.984 435 D CA 0.950 54.953 54.000 0.005 0.000 0.834 435 D CB -0.194 40.609 40.800 0.005 0.000 0.955 435 D HN 0.301 nan 8.370 nan 0.000 0.465 436 Q N -0.004 119.799 119.800 0.004 0.000 2.230 436 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 436 Q C 1.627 177.629 176.000 0.004 0.000 0.963 436 Q CA 0.607 56.412 55.803 0.004 0.000 0.866 436 Q CB -0.142 28.598 28.738 0.004 0.000 0.931 436 Q HN 0.425 nan 8.270 nan 0.000 0.452 437 N N -0.397 118.305 118.700 0.004 0.000 2.216 437 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 437 N C 1.745 177.258 175.510 0.004 0.000 1.017 437 N CA 0.680 53.733 53.050 0.004 0.000 0.861 437 N CB 0.257 38.746 38.487 0.003 0.000 0.986 437 N HN -0.042 nan 8.380 nan 0.000 0.428 438 V N 0.660 120.577 119.914 0.004 0.000 2.358 438 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 438 V C 2.422 178.519 176.094 0.005 0.000 1.047 438 V CA 2.027 64.330 62.300 0.005 0.000 1.035 438 V CB -1.125 30.701 31.823 0.005 0.000 0.658 438 V HN 0.402 nan 8.190 nan 0.000 0.452 439 G N -0.098 108.706 108.800 0.006 0.000 2.442 439 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 439 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 439 G C 1.589 176.492 174.900 0.006 0.000 1.141 439 G CA 1.018 46.122 45.100 0.006 0.000 0.763 439 G HN 0.479 nan 8.290 nan 0.000 0.554 440 I N 0.347 120.920 120.570 0.005 0.000 2.179 440 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 440 I C 2.629 178.749 176.117 0.005 0.000 1.088 440 I CA 1.076 62.379 61.300 0.005 0.000 1.357 440 I CB -0.079 37.923 38.000 0.004 0.000 1.051 440 I HN 0.015 nan 8.210 nan 0.000 0.409 441 K N 0.447 120.850 120.400 0.005 0.000 2.211 441 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 441 K C 2.075 178.679 176.600 0.007 0.000 1.050 441 K CA 0.911 57.202 56.287 0.006 0.000 0.945 441 K CB -0.564 31.939 32.500 0.005 0.000 0.732 441 K HN 0.235 nan 8.250 nan 0.000 0.451 442 V N 1.533 121.451 119.914 0.007 0.000 2.343 442 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 442 V C 2.440 178.539 176.094 0.009 0.000 1.051 442 V CA 1.940 64.245 62.300 0.008 0.000 1.036 442 V CB -0.710 31.118 31.823 0.008 0.000 0.654 442 V HN 0.272 nan 8.190 nan 0.000 0.451 443 A N -0.236 122.589 122.820 0.008 0.000 1.898 443 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 443 A C 2.167 179.756 177.584 0.009 0.000 1.181 443 A CA 1.439 53.481 52.037 0.009 0.000 0.620 443 A CB -0.447 18.557 19.000 0.007 0.000 0.819 443 A HN 0.500 nan 8.150 nan 0.000 0.442 444 L N -1.288 119.940 121.223 0.008 0.000 2.141 444 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 444 L C 2.753 179.630 176.870 0.011 0.000 1.094 444 L CA 1.166 56.012 54.840 0.009 0.000 0.763 444 L CB -0.469 41.595 42.059 0.009 0.000 0.908 444 L HN 0.342 nan 8.230 nan 0.000 0.437 445 R N 0.001 120.507 120.500 0.010 0.000 2.153 445 R HA -0.006 4.334 4.340 -0.000 0.000 0.218 445 R C 2.371 178.677 176.300 0.011 0.000 1.072 445 R CA 1.005 57.111 56.100 0.010 0.000 0.990 445 R CB -0.234 30.070 30.300 0.008 0.000 0.889 445 R HN 0.297 nan 8.270 nan 0.000 0.452 446 A N 0.558 123.385 122.820 0.011 0.000 2.066 446 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 446 A C 1.886 179.478 177.584 0.014 0.000 1.157 446 A CA 0.821 52.866 52.037 0.013 0.000 0.670 446 A CB -0.246 18.762 19.000 0.014 0.000 0.804 446 A HN 0.180 nan 8.150 nan 0.000 0.453 447 M N -0.562 119.047 119.600 0.014 0.000 2.630 447 M HA -0.040 4.440 4.480 -0.000 0.000 0.254 447 M C 1.226 177.537 176.300 0.018 0.000 1.092 447 M CA 0.855 56.164 55.300 0.016 0.000 1.087 447 M CB -0.081 32.528 32.600 0.015 0.000 1.453 447 M HN 0.442 nan 8.290 nan 0.000 0.509 448 E N 0.096 120.306 120.200 0.016 0.000 2.415 448 E HA 0.106 4.456 4.350 -0.000 0.000 0.197 448 E C 2.094 178.702 176.600 0.013 0.000 1.007 448 E CA 0.347 56.757 56.400 0.016 0.000 0.890 448 E CB 0.154 29.863 29.700 0.014 0.000 0.891 448 E HN 0.459 nan 8.360 nan 0.000 0.496 449 A N 2.577 125.404 122.820 0.013 0.000 1.903 449 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 449 A C -0.322 177.269 177.584 0.012 0.000 1.191 449 A CA 1.531 53.575 52.037 0.011 0.000 0.638 449 A CB -1.510 17.497 19.000 0.012 0.000 0.823 449 A HN 0.121 nan 8.150 nan 0.000 0.451 450 P HA -0.168 nan 4.420 nan 0.000 0.214 450 P C 1.837 179.147 177.300 0.017 0.000 1.163 450 P CA 1.168 64.278 63.100 0.017 0.000 0.889 450 P CB -0.123 31.589 31.700 0.019 0.000 0.790 451 L N -0.760 120.474 121.223 0.019 0.000 2.046 451 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 451 L C 2.414 179.288 176.870 0.006 0.000 1.077 451 L CA 1.699 56.552 54.840 0.021 0.000 0.747 451 L CB -0.317 41.757 42.059 0.026 0.000 0.896 451 L HN -0.199 nan 8.230 nan 0.000 0.432 452 R N -0.810 119.690 120.500 -0.000 0.000 2.120 452 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 452 R C 2.280 178.575 176.300 -0.008 0.000 1.123 452 R CA 1.523 57.617 56.100 -0.012 0.000 0.975 452 R CB -0.255 30.041 30.300 -0.007 0.000 0.866 452 R HN 0.397 nan 8.270 nan 0.000 0.446 453 Q N 0.892 120.693 119.800 0.002 0.000 2.137 453 Q HA 0.010 4.350 4.340 -0.000 0.000 0.198 453 Q C 1.789 177.794 176.000 0.008 0.000 0.960 453 Q CA 1.251 57.057 55.803 0.004 0.000 0.847 453 Q CB 0.040 28.782 28.738 0.007 0.000 0.915 453 Q HN 0.314 nan 8.270 nan 0.000 0.448 454 I N -0.701 119.878 120.570 0.015 0.000 2.226 454 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 454 I C 1.895 178.035 176.117 0.038 0.000 1.100 454 I CA 0.823 62.140 61.300 0.028 0.000 1.374 454 I CB -0.175 37.849 38.000 0.040 0.000 1.057 454 I HN 0.040 nan 8.210 nan 0.000 0.413 455 V N 0.546 120.472 119.914 0.020 0.000 2.427 455 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 455 V C 2.354 178.441 176.094 -0.011 0.000 1.051 455 V CA 1.338 63.632 62.300 -0.010 0.000 1.048 455 V CB -0.484 31.265 31.823 -0.123 0.000 0.666 455 V HN 0.344 nan 8.190 nan 0.000 0.456 456 L N 0.905 122.121 121.223 -0.011 0.000 2.083 456 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 456 L C 2.108 178.979 176.870 0.002 0.000 1.083 456 L CA 1.900 56.735 54.840 -0.008 0.000 0.752 456 L CB -0.890 41.165 42.059 -0.006 0.000 0.899 456 L HN 0.314 nan 8.230 nan 0.000 0.433 457 N N -1.357 117.347 118.700 0.008 0.000 2.331 457 N HA -0.120 4.620 4.740 -0.000 0.000 0.180 457 N C 1.823 177.342 175.510 0.014 0.000 1.019 457 N CA 1.429 54.485 53.050 0.010 0.000 0.881 457 N CB -0.605 37.888 38.487 0.010 0.000 0.972 457 N HN 0.415 nan 8.380 nan 0.000 0.435 458 C N -0.609 118.706 119.300 0.026 0.000 2.432 458 C HA 0.137 4.597 4.460 -0.000 0.000 0.280 458 C C 1.852 176.858 174.990 0.026 0.000 1.353 458 C CA 0.888 59.928 59.018 0.037 0.000 1.766 458 C CB -1.025 26.766 27.740 0.086 0.000 1.924 458 C HN 0.656 nan 8.230 nan 0.000 0.509 459 G N -0.172 108.637 108.800 0.016 0.000 2.184 459 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.206 459 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.206 459 G C -0.246 174.658 174.900 0.006 0.000 0.995 459 G CA -0.073 45.033 45.100 0.010 0.000 0.651 459 G HN 0.457 nan 8.290 nan 0.000 0.511 460 E N 0.756 120.956 120.200 -0.000 0.000 2.250 460 E HA 0.424 4.774 4.350 -0.000 0.000 0.265 460 E C 0.165 176.738 176.600 -0.044 0.000 1.033 460 E CA -0.597 55.789 56.400 -0.024 0.000 0.888 460 E CB 0.695 30.363 29.700 -0.052 0.000 1.151 460 E HN 0.523 nan 8.360 nan 0.000 0.412 461 E N 2.881 123.052 120.200 -0.047 0.000 2.166 461 E HA 0.048 4.398 4.350 -0.000 0.000 0.279 461 E C -1.459 175.101 176.600 -0.067 0.000 1.095 461 E CA -1.480 54.895 56.400 -0.042 0.000 0.888 461 E CB 0.739 30.424 29.700 -0.025 0.000 1.041 461 E HN 0.209 nan 8.360 nan 0.000 0.414 462 P HA -0.235 nan 4.420 nan 0.000 0.216 462 P C 1.327 178.599 177.300 -0.046 0.000 1.150 462 P CA 1.310 64.372 63.100 -0.063 0.000 0.837 462 P CB 0.234 31.912 31.700 -0.037 0.000 0.786 463 S N -0.384 115.299 115.700 -0.028 0.000 2.382 463 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 463 S C 2.131 176.724 174.600 -0.013 0.000 1.027 463 S CA 1.408 59.599 58.200 -0.016 0.000 0.991 463 S CB -1.768 61.426 63.200 -0.010 0.000 0.823 463 S HN -0.003 nan 8.310 nan 0.000 0.469 464 V N 1.628 121.531 119.914 -0.018 0.000 2.283 464 V HA -0.085 4.035 4.120 -0.000 0.000 0.243 464 V C 2.669 178.767 176.094 0.008 0.000 1.039 464 V CA 1.468 63.765 62.300 -0.005 0.000 1.016 464 V CB -0.835 30.987 31.823 -0.002 0.000 0.650 464 V HN 0.435 nan 8.190 nan 0.000 0.449 465 V N 0.500 120.392 119.914 -0.036 0.000 2.343 465 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 465 V C 2.732 178.845 176.094 0.031 0.000 1.051 465 V CA 2.026 64.304 62.300 -0.037 0.000 1.036 465 V CB -1.155 30.428 31.823 -0.399 0.000 0.654 465 V HN 0.549 nan 8.190 nan 0.000 0.451 466 A N 0.532 123.348 122.820 -0.006 0.000 1.877 466 A HA -0.302 4.018 4.320 -0.000 0.000 0.216 466 A C 2.080 179.689 177.584 0.042 0.000 1.186 466 A CA 2.364 54.413 52.037 0.021 0.000 0.620 466 A CB -0.896 18.107 19.000 0.005 0.000 0.822 466 A HN 0.619 nan 8.150 nan 0.000 0.443 467 N N -0.569 118.148 118.700 0.027 0.000 2.104 467 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 467 N C 1.645 177.174 175.510 0.033 0.000 1.024 467 N CA 2.431 55.495 53.050 0.023 0.000 0.853 467 N CB -0.429 38.063 38.487 0.009 0.000 1.008 467 N HN 0.396 nan 8.380 nan 0.000 0.424 468 T N -0.641 113.936 114.554 0.039 0.000 2.777 468 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 468 T C 1.907 176.692 174.700 0.142 0.000 1.040 468 T CA 1.210 63.318 62.100 0.014 0.000 1.141 468 T CB -0.312 68.472 68.868 -0.140 0.000 0.868 468 T HN 0.040 nan 8.240 nan 0.000 0.444 469 V N 1.400 121.436 119.914 0.202 0.000 2.427 469 V HA -0.103 4.017 4.120 -0.000 0.000 0.248 469 V C 2.294 178.513 176.094 0.208 0.000 1.051 469 V CA 1.428 63.891 62.300 0.271 0.000 1.048 469 V CB -0.464 31.473 31.823 0.189 0.000 0.666 469 V HN 0.458 nan 8.190 nan 0.000 0.456 470 K N 0.438 120.909 120.400 0.118 0.000 2.283 470 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 470 K C 2.085 178.718 176.600 0.055 0.000 1.048 470 K CA 1.096 57.428 56.287 0.076 0.000 0.948 470 K CB -0.347 32.181 32.500 0.047 0.000 0.742 470 K HN 0.552 nan 8.250 nan 0.000 0.458 471 G N 0.949 109.779 108.800 0.049 0.000 2.494 471 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.216 471 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.216 471 G C 0.796 175.667 174.900 -0.049 0.000 1.140 471 G CA 0.340 45.436 45.100 -0.007 0.000 0.801 471 G HN 0.340 nan 8.290 nan 0.000 0.536 472 G N -0.578 108.222 108.800 -0.001 0.000 2.516 472 G HA2 0.460 4.420 3.960 -0.000 0.000 0.276 472 G HA3 0.460 4.420 3.960 -0.000 0.000 0.276 472 G C -0.875 174.016 174.900 -0.015 0.000 1.390 472 G CA -0.364 44.649 45.100 -0.145 0.000 1.050 472 G HN 0.169 nan 8.290 nan 0.000 0.519 473 D N -1.707 118.694 120.400 0.003 0.000 2.581 473 D HA 0.474 5.114 4.640 -0.000 0.000 0.232 473 D C 0.891 177.250 176.300 0.098 0.000 1.143 473 D CA 0.492 54.515 54.000 0.038 0.000 0.881 473 D CB 1.918 42.711 40.800 -0.010 0.000 1.500 473 D HN 0.780 nan 8.370 nan 0.000 0.458 474 G N 2.041 110.886 108.800 0.075 0.000 2.685 474 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.329 474 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.329 474 G C 0.722 175.683 174.900 0.103 0.000 1.271 474 G CA 0.486 45.631 45.100 0.076 0.000 1.003 474 G HN 0.562 nan 8.290 nan 0.000 0.549 475 N N 0.423 119.183 118.700 0.100 0.000 2.501 475 N HA 0.078 4.818 4.740 -0.000 0.000 0.195 475 N C 0.408 175.998 175.510 0.134 0.000 1.213 475 N CA 0.429 53.535 53.050 0.094 0.000 0.864 475 N CB -0.225 38.302 38.487 0.066 0.000 0.999 475 N HN 0.496 nan 8.380 nan 0.000 0.454 476 Y N 1.132 121.462 120.300 0.051 0.000 2.496 476 Y HA 0.393 4.943 4.550 -0.000 0.000 0.334 476 Y C 0.921 176.887 175.900 0.111 0.000 1.080 476 Y CA -0.105 58.040 58.100 0.076 0.000 1.355 476 Y CB 0.009 38.505 38.460 0.060 0.000 1.193 476 Y HN 0.048 nan 8.280 nan 0.000 0.523 477 G N 4.237 112.853 108.800 -0.307 0.000 2.870 477 G HA2 0.298 4.258 3.960 -0.000 0.000 0.299 477 G HA3 0.298 4.258 3.960 -0.000 0.000 0.299 477 G C -2.419 172.390 174.900 -0.151 0.000 1.324 477 G CA -0.884 44.118 45.100 -0.164 0.000 0.808 477 G HN 0.507 nan 8.290 nan 0.000 0.535 478 Y N 1.339 121.515 120.300 -0.207 0.000 2.328 478 Y HA 0.540 5.090 4.550 -0.000 0.000 0.333 478 Y C -0.222 175.524 175.900 -0.256 0.000 0.958 478 Y CA -1.293 56.593 58.100 -0.356 0.000 1.167 478 Y CB 1.544 39.748 38.460 -0.426 0.000 1.151 478 Y HN 0.422 nan 8.280 nan 0.000 0.470 479 N N 4.762 123.034 118.700 -0.713 0.000 2.402 479 N HA 0.149 4.889 4.740 -0.000 0.000 0.252 479 N C 0.495 175.509 175.510 -0.826 0.000 1.118 479 N CA 0.668 53.384 53.050 -0.556 0.000 0.945 479 N CB 1.504 39.764 38.487 -0.378 0.000 1.147 479 N HN 0.933 nan 8.380 nan 0.000 0.495 480 A N 3.709 126.234 122.820 -0.492 0.000 2.066 480 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 480 A C 1.983 179.439 177.584 -0.213 0.000 1.157 480 A CA 1.433 53.290 52.037 -0.299 0.000 0.670 480 A CB -0.272 18.705 19.000 -0.038 0.000 0.804 480 A HN 0.711 nan 8.150 nan 0.000 0.453 481 A N -0.230 122.469 122.820 -0.202 0.000 1.872 481 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 481 A C 2.305 179.804 177.584 -0.143 0.000 1.187 481 A CA 2.159 54.115 52.037 -0.135 0.000 0.614 481 A CB -0.999 17.937 19.000 -0.107 0.000 0.826 481 A HN 0.723 nan 8.150 nan 0.000 0.442 482 T N -4.444 109.994 114.554 -0.193 0.000 3.086 482 T HA 0.284 4.634 4.350 -0.000 0.000 0.250 482 T C 0.394 174.977 174.700 -0.195 0.000 1.074 482 T CA 0.840 62.843 62.100 -0.161 0.000 0.988 482 T CB 0.102 68.887 68.868 -0.138 0.000 0.988 482 T HN 0.387 nan 8.240 nan 0.000 0.530 483 E N 0.726 120.731 120.200 -0.325 0.000 2.513 483 E HA -0.132 4.218 4.350 -0.000 0.000 0.257 483 E C -0.740 175.671 176.600 -0.315 0.000 1.098 483 E CA 0.590 56.797 56.400 -0.320 0.000 0.752 483 E CB -1.186 28.475 29.700 -0.065 0.000 1.324 483 E HN 0.680 nan 8.360 nan 0.000 0.403 484 E N -0.521 119.395 120.200 -0.472 0.000 2.317 484 E HA 0.334 4.684 4.350 -0.000 0.000 0.270 484 E C -0.491 175.902 176.600 -0.344 0.000 0.885 484 E CA -0.768 55.478 56.400 -0.257 0.000 0.760 484 E CB 0.943 30.573 29.700 -0.116 0.000 1.227 484 E HN 0.076 nan 8.360 nan 0.000 0.434 485 Y N 0.056 120.327 120.300 -0.049 0.000 2.316 485 Y HA 0.616 5.166 4.550 -0.000 0.000 0.324 485 Y C 1.207 177.041 175.900 -0.110 0.000 1.267 485 Y CA 0.517 58.549 58.100 -0.113 0.000 1.311 485 Y CB 1.727 40.160 38.460 -0.046 0.000 1.267 485 Y HN 0.676 nan 8.280 nan 0.000 0.516 486 G N 0.756 109.528 108.800 -0.046 0.000 2.327 486 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.291 486 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.291 486 G C -1.844 173.072 174.900 0.026 0.000 1.290 486 G CA -1.216 43.918 45.100 0.057 0.000 0.857 486 G HN 0.508 nan 8.290 nan 0.000 0.520 487 N N 1.258 120.007 118.700 0.080 0.000 2.399 487 N HA 0.091 4.831 4.740 -0.000 0.000 0.259 487 N C 1.871 177.392 175.510 0.019 0.000 1.160 487 N CA -0.474 52.619 53.050 0.071 0.000 0.946 487 N CB 0.655 39.188 38.487 0.077 0.000 1.156 487 N HN 0.384 nan 8.380 nan 0.000 0.489 488 M N 3.746 123.348 119.600 0.003 0.000 2.089 488 M HA -0.228 4.252 4.480 -0.000 0.000 0.257 488 M C 1.790 178.086 176.300 -0.007 0.000 1.071 488 M CA 1.518 56.809 55.300 -0.016 0.000 1.096 488 M CB -0.725 31.869 32.600 -0.010 0.000 1.330 488 M HN 0.589 nan 8.290 nan 0.000 0.403 489 I N -0.106 120.469 120.570 0.008 0.000 2.315 489 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 489 I C 1.716 177.835 176.117 0.005 0.000 1.117 489 I CA 1.043 62.347 61.300 0.007 0.000 1.404 489 I CB -0.628 37.380 38.000 0.014 0.000 1.071 489 I HN 0.238 nan 8.210 nan 0.000 0.419 490 D N 0.709 121.115 120.400 0.010 0.000 2.219 490 D HA -0.102 4.538 4.640 -0.000 0.000 0.205 490 D C 2.134 178.433 176.300 -0.002 0.000 0.970 490 D CA 1.202 55.207 54.000 0.008 0.000 0.851 490 D CB -0.061 40.750 40.800 0.018 0.000 0.943 490 D HN 0.345 nan 8.370 nan 0.000 0.488 491 M N -0.851 118.742 119.600 -0.011 0.000 2.595 491 M HA 0.148 4.628 4.480 -0.000 0.000 0.248 491 M C 1.063 177.346 176.300 -0.027 0.000 1.119 491 M CA 0.546 55.830 55.300 -0.026 0.000 1.079 491 M CB 0.552 33.125 32.600 -0.046 0.000 1.472 491 M HN 0.067 nan 8.290 nan 0.000 0.501 492 G N 2.040 110.828 108.800 -0.019 0.000 2.136 492 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 492 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 492 G C 0.023 174.911 174.900 -0.021 0.000 0.989 492 G CA -0.303 44.786 45.100 -0.017 0.000 0.682 492 G HN 0.510 nan 8.290 nan 0.000 0.522 493 I N 1.454 122.010 120.570 -0.024 0.000 2.276 493 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 493 I C 0.585 176.693 176.117 -0.014 0.000 1.109 493 I CA -0.389 60.896 61.300 -0.026 0.000 1.229 493 I CB 0.296 38.272 38.000 -0.041 0.000 1.452 493 I HN 0.005 nan 8.210 nan 0.000 0.497 494 L N 4.700 125.918 121.223 -0.009 0.000 2.319 494 L HA 0.671 5.011 4.340 -0.000 0.000 0.267 494 L C -0.784 176.086 176.870 0.000 0.000 1.011 494 L CA -0.871 53.968 54.840 -0.002 0.000 0.818 494 L CB 1.836 43.894 42.059 -0.001 0.000 1.316 494 L HN 0.314 nan 8.230 nan 0.000 0.432 495 D N 0.717 121.119 120.400 0.004 0.000 2.863 495 D HA 0.349 4.989 4.640 -0.000 0.000 0.245 495 D C -2.642 173.662 176.300 0.007 0.000 1.211 495 D CA -1.304 52.700 54.000 0.007 0.000 0.888 495 D CB 2.713 43.519 40.800 0.010 0.000 1.483 495 D HN 0.083 nan 8.370 nan 0.000 0.533 496 P HA 0.087 nan 4.420 nan 0.000 0.267 496 P C 0.811 178.114 177.300 0.006 0.000 1.205 496 P CA -0.025 63.078 63.100 0.005 0.000 0.765 496 P CB 0.697 32.401 31.700 0.006 0.000 0.828 497 T N 2.219 116.774 114.554 0.002 0.000 2.849 497 T HA -0.198 4.152 4.350 -0.000 0.000 0.270 497 T C 1.582 176.283 174.700 0.001 0.000 1.066 497 T CA 1.188 63.289 62.100 0.001 0.000 1.130 497 T CB -0.224 68.643 68.868 -0.003 0.000 0.864 497 T HN 0.491 nan 8.240 nan 0.000 0.481 498 K N 1.159 121.558 120.400 -0.001 0.000 2.001 498 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 498 K C 2.475 179.088 176.600 0.021 0.000 1.048 498 K CA 1.667 57.955 56.287 0.001 0.000 0.932 498 K CB -0.345 32.149 32.500 -0.010 0.000 0.715 498 K HN 0.359 nan 8.250 nan 0.000 0.437 499 V N -0.897 119.034 119.914 0.028 0.000 2.490 499 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 499 V C 1.886 178.004 176.094 0.041 0.000 1.061 499 V CA 2.216 64.543 62.300 0.044 0.000 1.064 499 V CB -1.007 30.839 31.823 0.038 0.000 0.670 499 V HN 0.259 nan 8.190 nan 0.000 0.461 500 T N 1.968 116.537 114.554 0.026 0.000 2.737 500 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 500 T C 1.956 176.666 174.700 0.017 0.000 1.038 500 T CA 2.275 64.388 62.100 0.022 0.000 1.144 500 T CB -0.310 68.567 68.868 0.015 0.000 0.866 500 T HN 0.819 nan 8.240 nan 0.000 0.434 501 R N 1.291 121.794 120.500 0.006 0.000 2.115 501 R HA 0.103 4.443 4.340 -0.000 0.000 0.226 501 R C 2.380 178.663 176.300 -0.027 0.000 1.100 501 R CA 1.536 57.627 56.100 -0.013 0.000 0.980 501 R CB -0.573 29.713 30.300 -0.024 0.000 0.875 501 R HN 0.119 nan 8.270 nan 0.000 0.445 502 S N 1.160 116.862 115.700 0.003 0.000 2.368 502 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 502 S C 2.191 176.862 174.600 0.119 0.000 1.029 502 S CA 1.034 59.251 58.200 0.028 0.000 0.988 502 S CB -0.223 63.060 63.200 0.138 0.000 0.838 502 S HN 0.573 nan 8.310 nan 0.000 0.462 503 A N 1.229 124.115 122.820 0.110 0.000 1.902 503 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 503 A C 2.128 179.763 177.584 0.085 0.000 1.181 503 A CA 1.296 53.403 52.037 0.116 0.000 0.623 503 A CB -0.628 18.415 19.000 0.073 0.000 0.818 503 A HN 0.414 nan 8.150 nan 0.000 0.443 504 L N -0.364 120.882 121.223 0.038 0.000 2.072 504 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 504 L C 2.513 179.382 176.870 -0.003 0.000 1.079 504 L CA 2.138 56.989 54.840 0.018 0.000 0.752 504 L CB -0.612 41.448 42.059 0.003 0.000 0.906 504 L HN 0.484 nan 8.230 nan 0.000 0.436 505 Q N -1.692 118.072 119.800 -0.060 0.000 2.084 505 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 505 Q C 2.128 178.056 176.000 -0.120 0.000 0.978 505 Q CA 2.009 57.728 55.803 -0.139 0.000 0.844 505 Q CB -0.317 28.259 28.738 -0.271 0.000 0.898 505 Q HN 0.499 nan 8.270 nan 0.000 0.426 506 Y N 0.065 120.369 120.300 0.007 0.000 2.314 506 Y HA -0.107 4.443 4.550 -0.000 0.000 0.293 506 Y C 2.311 178.214 175.900 0.006 0.000 1.129 506 Y CA 0.812 58.915 58.100 0.006 0.000 1.201 506 Y CB -0.574 37.890 38.460 0.006 0.000 0.999 506 Y HN 0.131 nan 8.280 nan 0.000 0.541 507 A N -0.137 122.776 122.820 0.154 0.000 1.898 507 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 507 A C 2.442 180.064 177.584 0.062 0.000 1.181 507 A CA 1.718 53.809 52.037 0.091 0.000 0.620 507 A CB -1.118 17.921 19.000 0.064 0.000 0.819 507 A HN 0.356 nan 8.150 nan 0.000 0.442 508 A N 0.234 123.081 122.820 0.044 0.000 1.969 508 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 508 A C 2.478 180.080 177.584 0.029 0.000 1.169 508 A CA 2.093 54.146 52.037 0.025 0.000 0.635 508 A CB -0.795 18.208 19.000 0.006 0.000 0.810 508 A HN 0.871 nan 8.150 nan 0.000 0.445 509 S N -0.364 115.361 115.700 0.042 0.000 2.357 509 S HA -0.102 4.368 4.470 -0.000 0.000 0.221 509 S C 1.739 176.372 174.600 0.056 0.000 1.031 509 S CA 1.355 59.584 58.200 0.048 0.000 0.982 509 S CB -0.958 62.284 63.200 0.070 0.000 0.853 509 S HN 0.224 nan 8.310 nan 0.000 0.458 510 V N 2.684 122.641 119.914 0.072 0.000 2.427 510 V HA -0.058 4.062 4.120 -0.000 0.000 0.248 510 V C 3.126 179.243 176.094 0.038 0.000 1.051 510 V CA 1.581 63.913 62.300 0.054 0.000 1.048 510 V CB -1.462 30.393 31.823 0.054 0.000 0.666 510 V HN 0.667 nan 8.190 nan 0.000 0.456 511 A N 0.546 123.388 122.820 0.038 0.000 1.930 511 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 511 A C 2.407 180.006 177.584 0.024 0.000 1.175 511 A CA 1.774 53.828 52.037 0.028 0.000 0.627 511 A CB -1.091 17.925 19.000 0.027 0.000 0.815 511 A HN 0.517 nan 8.150 nan 0.000 0.443 512 G N -0.121 108.693 108.800 0.025 0.000 2.422 512 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 512 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 512 G C 1.548 176.461 174.900 0.021 0.000 1.146 512 G CA 1.018 46.130 45.100 0.020 0.000 0.769 512 G HN 0.432 nan 8.290 nan 0.000 0.547 513 L N -0.221 121.017 121.223 0.024 0.000 2.027 513 L HA -0.040 4.300 4.340 -0.000 0.000 0.206 513 L C 3.123 180.005 176.870 0.021 0.000 1.074 513 L CA 1.108 55.961 54.840 0.022 0.000 0.745 513 L CB -0.383 41.691 42.059 0.024 0.000 0.898 513 L HN 0.211 nan 8.230 nan 0.000 0.433 514 M N -0.513 119.100 119.600 0.021 0.000 2.159 514 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 514 M C 2.263 178.574 176.300 0.019 0.000 1.063 514 M CA 1.824 57.136 55.300 0.020 0.000 1.110 514 M CB -0.381 32.231 32.600 0.021 0.000 1.374 514 M HN 0.220 nan 8.290 nan 0.000 0.411 515 I N -0.485 120.096 120.570 0.018 0.000 2.493 515 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 515 I C 1.646 177.774 176.117 0.018 0.000 1.160 515 I CA 1.032 62.343 61.300 0.017 0.000 1.445 515 I CB -0.378 37.631 38.000 0.016 0.000 1.086 515 I HN 0.267 nan 8.210 nan 0.000 0.433 516 T N -0.430 114.136 114.554 0.019 0.000 3.129 516 T HA 0.036 4.386 4.350 -0.000 0.000 0.251 516 T C 0.845 175.558 174.700 0.023 0.000 1.117 516 T CA 0.290 62.402 62.100 0.020 0.000 1.034 516 T CB -0.182 68.698 68.868 0.019 0.000 0.968 516 T HN 0.168 nan 8.240 nan 0.000 0.526 517 T N 2.781 117.348 114.554 0.021 0.000 2.834 517 T HA 0.127 4.477 4.350 -0.000 0.000 0.298 517 T C 0.844 175.559 174.700 0.024 0.000 0.966 517 T CA -0.060 62.051 62.100 0.020 0.000 1.141 517 T CB 0.886 69.763 68.868 0.015 0.000 0.905 517 T HN 0.037 nan 8.240 nan 0.000 0.535 518 E N 0.590 120.808 120.200 0.031 0.000 2.539 518 E HA 0.196 4.545 4.350 -0.000 0.000 0.215 518 E C -0.163 176.464 176.600 0.046 0.000 0.965 518 E CA 0.002 56.439 56.400 0.061 0.000 1.019 518 E CB 0.694 30.450 29.700 0.093 0.000 1.059 518 E HN 0.604 nan 8.360 nan 0.000 0.496 519 C N 0.440 119.713 119.300 -0.045 0.000 3.090 519 C HA 0.639 5.099 4.460 -0.000 0.000 0.347 519 C C -1.529 173.367 174.990 -0.158 0.000 1.147 519 C CA -0.606 58.274 59.018 -0.231 0.000 1.305 519 C CB 0.440 27.998 27.740 -0.304 0.000 1.692 519 C HN 0.120 nan 8.230 nan 0.000 0.506 520 M N 5.149 124.648 119.600 -0.168 0.000 2.326 520 M HA 0.640 5.120 4.480 -0.000 0.000 0.306 520 M C -1.059 175.301 176.300 0.100 0.000 1.054 520 M CA -0.571 54.749 55.300 0.034 0.000 0.922 520 M CB 2.140 34.876 32.600 0.228 0.000 1.632 520 M HN 0.417 nan 8.290 nan 0.000 0.436 521 V N 1.774 121.711 119.914 0.038 0.000 2.656 521 V HA 0.804 4.924 4.120 -0.000 0.000 0.307 521 V C -0.400 175.630 176.094 -0.106 0.000 1.051 521 V CA -0.390 61.910 62.300 0.001 0.000 0.893 521 V CB 2.254 34.058 31.823 -0.031 0.000 0.999 521 V HN 0.959 nan 8.190 nan 0.000 0.426 522 T N 1.688 116.132 114.554 -0.182 0.000 2.853 522 T HA 0.295 4.645 4.350 -0.000 0.000 0.311 522 T C -1.181 173.410 174.700 -0.183 0.000 1.307 522 T CA -0.766 61.163 62.100 -0.285 0.000 1.019 522 T CB 1.848 70.339 68.868 -0.629 0.000 1.264 522 T HN 0.646 nan 8.240 nan 0.000 0.497 523 D N 1.690 122.002 120.400 -0.146 0.000 2.458 523 D HA 0.100 4.740 4.640 -0.000 0.000 0.243 523 D C -0.015 176.232 176.300 -0.088 0.000 1.146 523 D CA -0.157 53.789 54.000 -0.089 0.000 0.877 523 D CB 0.925 41.681 40.800 -0.073 0.000 1.176 523 D HN 0.219 nan 8.370 nan 0.000 0.461 524 L N 5.427 126.625 121.223 -0.042 0.000 2.453 524 L HA 0.107 4.447 4.340 -0.000 0.000 0.272 524 L C -1.530 175.330 176.870 -0.017 0.000 1.182 524 L CA -0.613 54.219 54.840 -0.014 0.000 0.858 524 L CB 0.720 42.785 42.059 0.011 0.000 1.120 524 L HN 0.242 nan 8.230 nan 0.000 0.474 525 P HA -0.067 nan 4.420 nan 0.000 0.219 525 P C -0.234 177.066 177.300 0.001 0.000 1.150 525 P CA 1.163 64.260 63.100 -0.006 0.000 0.814 525 P CB 0.173 31.878 31.700 0.008 0.000 0.787 526 K N 0.000 120.406 120.400 0.009 0.000 2.780 526 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 526 K CA 0.000 56.293 56.287 0.010 0.000 0.838 526 K CB 0.000 32.510 32.500 0.016 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543